For BMRB entry 18435: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 369 (V): N 121.230 121.230 120.121 1.109 RESID 369 (V): HA 4.100 4.100 4.391 -0.291 RESID 369 (V): C 175.940 175.940 174.965 0.975 RESID 369 (V): CA 62.050 62.050 62.272 -0.222 RESID 369 (V): CB 32.770 32.770 33.462 -0.692 RESID 369 (V): H 8.090 8.090 8.001 0.089 RESID 370 (S): N 119.420 119.420 119.522 -0.102 RESID 370 (S): HA 4.410 4.410 4.840 -0.430 RESID 370 (S): C 174.320 174.320 174.851 -0.531 RESID 370 (S): CA 58.120 58.120 57.671 0.449 RESID 370 (S): CB 63.670 63.670 65.211 -1.541 RESID 370 (S): H 8.280 8.280 8.205 0.075 RESID 371 (I): N 122.200 122.200 119.638 2.562 RESID 371 (I): HA 4.110 4.110 4.023 0.087 RESID 371 (I): C 175.560 175.560 176.127 -0.567 RESID 371 (I): CA 61.090 61.090 62.780 -1.690 RESID 371 (I): CB 38.990 38.990 38.195 0.795 RESID 371 (I): H 8.080 8.080 8.520 -0.440 RESID 372 (D): N 124.040 124.040 120.632 3.408 RESID 372 (D): HA 4.550 4.550 4.717 -0.167 RESID 372 (D): C 175.960 175.960 174.816 1.144 RESID 372 (D): CA 54.390 54.390 53.334 1.056 RESID 372 (D): CB 41.190 41.190 42.766 -1.576 RESID 372 (D): H 8.250 8.250 7.900 0.350 RESID 373 (V): N 119.830 119.830 118.255 1.575 RESID 373 (V): HA 4.030 4.030 4.294 -0.264 RESID 373 (V): C 175.230 175.230 174.633 0.597 RESID 373 (V): CA 61.950 61.950 60.748 1.202 RESID 373 (V): CB 32.870 32.870 34.325 -1.455 RESID 373 (V): H 7.930 7.930 8.188 -0.258 RESID 374 (E): N 124.720 124.720 125.005 -0.285 RESID 374 (E): HA 4.120 4.120 4.707 -0.587 RESID 374 (E): C 175.510 175.510 175.292 0.218 RESID 374 (E): CA 55.920 55.920 55.253 0.667 RESID 374 (E): CB 30.380 30.380 31.365 -0.985 RESID 374 (E): H 8.190 8.190 8.398 -0.208 RESID 375 (I): N 122.280 122.280 118.593 3.687 RESID 375 (I): HA 2.690 2.690 4.328 -1.638 RESID 375 (I): C 175.380 175.380 175.816 -0.436 RESID 375 (I): CA 61.380 61.380 59.541 1.839 RESID 375 (I): CB 38.320 38.320 38.619 -0.299 RESID 375 (I): H 7.850 7.850 8.250 -0.400 RESID 376 (K): N 125.620 125.620 121.055 4.565 RESID 376 (K): HA 4.250 4.250 4.525 -0.275 RESID 376 (K): C 175.520 175.520 176.477 -0.957 RESID 376 (K): CA 54.580 54.580 56.236 -1.656 RESID 376 (K): CB 33.640 33.640 33.176 0.464 RESID 376 (K): H 6.030 6.030 8.498 -2.468 RESID 377 (Q): N 122.160 122.160 120.796 1.364 RESID 377 (Q): HA 4.220 4.220 4.346 -0.126 RESID 377 (Q): C 176.290 176.290 177.022 -0.732 RESID 377 (Q): CA 56.500 56.500 57.073 -0.573 RESID 377 (Q): CB 30.100 30.100 29.553 0.547 RESID 377 (Q): H 8.370 8.370 8.574 -0.204 RESID 378 (N): N 117.500 117.500 119.019 -1.519 RESID 378 (N): HA 4.690 4.690 4.467 0.223 RESID 378 (N): C 173.390 173.390 176.655 -3.265 RESID 378 (N): CA 54.870 54.870 55.476 -0.606 RESID 378 (N): CB 37.650 37.650 37.926 -0.276 RESID 378 (N): H 9.420 9.420 8.494 0.926 RESID 379 (C): N 109.370 109.370 115.456 -6.086 RESID 379 (C): HA 4.620 4.620 4.154 0.466 RESID 379 (C): C 174.190 174.190 173.520 0.670 RESID 379 (C): CA 59.940 59.940 59.175 0.765 RESID 379 (C): CB 29.520 29.520 25.807 3.713 RESID 379 (C): H 8.360 8.360 8.295 0.065 RESID 380 (L): N 119.790 119.790 119.751 0.039 RESID 380 (L): HA 5.800 5.800 5.646 0.154 RESID 380 (L): C 179.190 179.190 175.695 3.495 RESID 380 (L): CA 54.200 54.200 52.968 1.232 RESID 380 (L): CB 44.350 44.350 45.983 -1.633 RESID 380 (L): H 8.300 8.300 7.591 0.709 RESID 381 (I): N 111.700 111.700 116.379 -4.679 RESID 381 (I): HA 4.610 4.610 4.586 0.024 RESID 381 (I): C 172.220 172.220 172.941 -0.721 RESID 381 (I): CA 61.380 61.380 59.703 1.677 RESID 381 (I): CB 41.670 41.670 42.127 -0.457 RESID 381 (I): H 8.670 8.670 8.053 0.617 RESID 382 (K): N 122.500 122.500 122.611 -0.111 RESID 382 (K): HA 5.410 5.410 4.986 0.424 RESID 382 (K): C 174.550 174.550 174.207 0.343 RESID 382 (K): CA 54.200 54.200 54.580 -0.380 RESID 382 (K): CB 37.460 37.460 36.722 0.738 RESID 382 (K): H 8.570 8.570 8.577 -0.007 RESID 383 (I): N 126.610 126.610 124.780 1.830 RESID 383 (I): HA 4.740 4.740 5.137 -0.397 RESID 383 (I): C 175.430 175.430 173.687 1.743 RESID 383 (I): CA 60.130 60.130 59.380 0.750 RESID 383 (I): CB 40.330 40.330 41.969 -1.639 RESID 383 (I): H 9.150 9.150 8.269 0.881 RESID 384 (I): N 118.160 118.160 122.213 -4.053 RESID 384 (I): HA 5.250 5.250 4.822 0.428 RESID 384 (I): C 174.190 174.190 175.470 -1.280 RESID 384 (I): CA 59.940 59.940 58.739 1.201 RESID 384 (I): CB 41.380 41.380 41.054 0.326 RESID 384 (I): H 8.680 8.680 8.917 -0.237 RESID 385 (N): N 113.020 113.020 116.466 -3.446 RESID 385 (N): HA 4.300 4.300 4.447 -0.147 RESID 385 (N): C 175.050 175.050 174.181 0.869 RESID 385 (N): CA 54.200 54.200 54.134 0.066 RESID 385 (N): CB 36.700 36.700 37.563 -0.863 RESID 385 (N): H 8.210 8.210 8.871 -0.661 RESID 386 (I): N 122.070 122.070 122.048 0.022 RESID 386 (I): HA 4.190 4.190 4.238 -0.048 RESID 386 (I): C 176.090 176.090 173.839 2.251 RESID 386 (I): CA 60.610 60.610 58.007 2.603 RESID 386 (I): CB 38.710 38.710 38.387 0.323 RESID 386 (I): H 9.080 9.080 7.671 1.409 RESID 387 (P): HA 4.240 4.240 4.499 -0.259 RESID 387 (P): C 177.890 177.890 175.987 1.903 RESID 387 (P): CA 63.040 63.040 62.287 0.753 RESID 387 (P): CB 31.800 31.800 32.564 -0.764 RESID 388 (Q): N 125.840 125.840 123.314 2.526 RESID 388 (Q): HA 4.170 4.170 4.000 0.170 RESID 388 (Q): C 176.820 176.820 178.127 -1.307 RESID 388 (Q): CA 57.640 57.640 57.579 0.061 RESID 388 (Q): CB 28.370 28.370 29.098 -0.728 RESID 388 (Q): H 8.820 8.820 8.482 0.338 RESID 389 (G): N 114.500 114.500 115.601 -1.101 RESID 389 (G): C 174.670 174.670 174.595 0.075 RESID 389 (G): CA 44.730 44.730 45.517 -0.787 RESID 389 (G): H 9.260 9.260 8.856 0.404 RESID 390 (T): N 117.920 117.920 118.277 -0.357 RESID 390 (T): HA 3.920 3.920 3.934 -0.014 RESID 390 (T): C 175.380 175.380 174.762 0.618 RESID 390 (T): CA 64.340 64.340 64.087 0.253 RESID 390 (T): CB 68.170 68.170 69.115 -0.945 RESID 390 (T): H 7.470 7.470 8.052 -0.582 RESID 391 (L): N 131.720 131.720 124.644 7.076 RESID 391 (L): HA 4.740 4.740 4.363 0.377 RESID 391 (L): C 179.070 179.070 178.292 0.778 RESID 391 (L): CA 54.390 54.390 52.551 1.839 RESID 391 (L): CB 42.440 42.440 43.158 -0.718 RESID 391 (L): H 9.400 9.400 8.056 1.344 RESID 392 (K): N 125.440 125.440 122.312 3.128 RESID 392 (K): HA 3.480 3.480 3.857 -0.377 RESID 392 (K): C 178.260 178.260 177.694 0.566 RESID 392 (K): CA 61.180 61.180 59.034 2.146 RESID 392 (K): CB 31.820 31.820 31.763 0.057 RESID 392 (K): H 9.920 9.920 8.431 1.489 RESID 393 (A): N 117.000 117.000 122.282 -5.282 RESID 393 (A): HA 3.950 3.950 4.013 -0.063 RESID 393 (A): C 180.330 180.330 179.261 1.069 RESID 393 (A): CA 55.160 55.160 55.296 -0.136 RESID 393 (A): CB 18.620 18.620 18.245 0.375 RESID 393 (A): H 8.710 8.710 8.342 0.368 RESID 394 (E): N 115.330 115.330 117.951 -2.621 RESID 394 (E): HA 3.950 3.950 4.107 -0.157 RESID 394 (E): C 179.170 179.170 179.111 0.059 RESID 394 (E): CA 58.790 58.790 58.533 0.257 RESID 394 (E): CB 29.900 29.900 28.834 1.066 RESID 394 (E): H 7.400 7.400 7.911 -0.511 RESID 395 (V): N 121.910 121.910 120.092 1.818 RESID 395 (V): HA 3.260 3.260 3.636 -0.376 RESID 395 (V): C 177.000 177.000 177.965 -0.965 RESID 395 (V): CA 66.450 66.450 66.436 0.014 RESID 395 (V): CB 31.240 31.240 31.439 -0.199 RESID 395 (V): H 7.160 7.160 7.161 -0.001 RESID 396 (V): N 117.390 117.390 120.268 -2.878 RESID 396 (V): HA 3.450 3.450 3.901 -0.451 RESID 396 (V): C 177.000 177.000 178.173 -1.173 RESID 396 (V): CA 66.830 66.830 65.259 1.571 RESID 396 (V): CB 31.910 31.910 30.950 0.960 RESID 396 (V): H 8.130 8.130 8.335 -0.205 RESID 397 (L): N 118.760 118.760 121.047 -2.287 RESID 397 (L): HA 3.850 3.850 3.975 -0.125 RESID 397 (L): C 178.230 178.230 178.827 -0.597 RESID 397 (L): CA 58.410 58.410 58.177 0.233 RESID 397 (L): CB 42.050 42.050 40.625 1.425 RESID 397 (L): H 7.840 7.840 8.677 -0.837 RESID 398 (A): N 118.670 118.670 121.501 -2.831 RESID 398 (A): HA 4.110 4.110 4.101 0.009 RESID 398 (A): C 179.970 179.970 179.334 0.636 RESID 398 (A): CA 54.780 54.780 54.977 -0.197 RESID 398 (A): CB 18.810 18.810 18.800 0.010 RESID 398 (A): H 7.060 7.060 7.979 -0.919 RESID 399 (V): N 117.170 117.170 116.710 0.460 RESID 399 (V): HA 3.380 3.380 4.031 -0.651 RESID 399 (V): C 179.020 179.020 178.652 0.368 RESID 399 (V): CA 64.910 64.910 65.007 -0.097 RESID 399 (V): CB 31.440 31.440 31.285 0.155 RESID 399 (V): H 7.620 7.620 7.595 0.025 RESID 400 (R): N 124.050 124.050 121.557 2.493 RESID 400 (R): HA 4.220 4.220 3.888 0.332 RESID 400 (R): C 178.560 178.560 178.209 0.351 RESID 400 (R): CA 59.370 59.370 58.778 0.592 RESID 400 (R): CB 29.810 29.810 28.894 0.916 RESID 400 (R): H 8.900 8.900 8.795 0.105 RESID 401 (H): N 116.670 116.670 118.795 -2.125 RESID 401 (H): HA 4.390 4.390 4.228 0.162 RESID 401 (H): C 176.570 176.570 177.068 -0.498 RESID 401 (H): CA 58.440 58.440 58.542 -0.102 RESID 401 (H): CB 30.380 30.380 29.772 0.608 RESID 401 (H): H 7.310 7.310 7.896 -0.586 RESID 402 (L): N 115.950 115.950 120.052 -4.102 RESID 402 (L): HA 4.020 4.020 4.279 -0.259 RESID 402 (L): C 177.550 177.550 177.957 -0.407 RESID 402 (L): CA 56.500 56.500 57.142 -0.642 RESID 402 (L): CB 40.240 40.240 42.452 -2.212 RESID 402 (L): H 7.820 7.820 7.568 0.252 RESID 403 (G): N 101.040 101.040 101.737 -0.697 RESID 403 (G): C 173.610 173.610 173.267 0.343 RESID 403 (G): CA 45.590 45.590 45.159 0.431 RESID 403 (G): H 7.340 7.340 8.334 -0.994 RESID 404 (Y): N 119.000 119.000 118.946 0.054 RESID 404 (Y): HA 4.890 4.890 4.837 0.053 RESID 404 (Y): C 176.570 176.570 173.495 3.075 RESID 404 (Y): CA 57.070 57.070 57.544 -0.473 RESID 404 (Y): CB 41.190 41.190 42.681 -1.491 RESID 404 (Y): H 8.090 8.090 7.744 0.346 RESID 405 (E): N 124.770 124.770 121.308 3.462 RESID 405 (E): HA 4.190 4.190 4.250 -0.060 RESID 405 (E): C 175.610 175.610 174.512 1.098 RESID 405 (E): CA 57.170 57.170 55.446 1.724 RESID 405 (E): CB 30.100 30.100 29.109 0.991 RESID 405 (E): H 9.620 9.620 8.663 0.957 RESID 406 (F): N 115.610 115.610 120.147 -4.537 RESID 406 (F): HA 5.060 5.060 4.666 0.394 RESID 406 (F): C 172.750 172.750 174.499 -1.749 RESID 406 (F): CA 55.920 55.920 55.016 0.904 RESID 406 (F): CB 40.620 40.620 40.357 0.263 RESID 406 (F): H 7.450 7.450 6.756 0.694 RESID 407 (Y): N 118.900 118.900 120.608 -1.708 RESID 407 (Y): HA 4.380 4.380 4.416 -0.036 RESID 407 (Y): C 174.700 174.700 176.001 -1.301 RESID 407 (Y): CA 56.500 56.500 57.788 -1.288 RESID 407 (Y): CB 40.810 40.810 37.030 3.780 RESID 407 (Y): H 8.730 8.730 8.317 0.413 RESID 408 (C): HA 5.350 5.350 4.930 0.420 RESID 408 (C): C 172.630 172.630 173.854 -1.224 RESID 408 (C): CA 56.430 56.430 57.002 -0.572 RESID 408 (C): CB 30.000 30.000 31.726 -1.726 RESID 409 (D): N 129.290 129.290 122.913 6.377 RESID 409 (D): HA 5.240 5.240 5.053 0.187 RESID 409 (D): C 173.840 173.840 174.499 -0.659 RESID 409 (D): CA 53.910 53.910 52.892 1.018 RESID 409 (D): CB 44.920 44.920 45.136 -0.216 RESID 409 (D): H 9.020 9.020 9.162 -0.142 RESID 410 (Y): N 122.830 122.830 121.773 1.057 RESID 410 (Y): HA 4.800 4.800 4.766 0.034 RESID 410 (Y): C 172.800 172.800 174.003 -1.203 RESID 410 (Y): CA 57.170 57.170 56.487 0.683 RESID 410 (Y): CB 42.630 42.630 39.598 3.032 RESID 410 (Y): H 8.500 8.500 8.554 -0.054 RESID 411 (I): N 128.910 128.910 120.817 8.093 RESID 411 (I): HA 3.860 3.860 4.171 -0.311 RESID 411 (I): C 173.280 173.280 174.834 -1.554 RESID 411 (I): CA 60.510 60.510 59.334 1.176 RESID 411 (I): CB 37.270 37.270 41.110 -3.840 RESID 411 (I): H 7.880 7.880 7.942 -0.062 RESID 412 (D): N 125.340 125.340 124.208 1.132 RESID 412 (D): HA 4.490 4.490 4.597 -0.107 RESID 412 (D): C 176.670 176.670 175.843 0.827 RESID 412 (D): CA 52.670 52.670 52.833 -0.163 RESID 412 (D): CB 42.240 42.240 41.439 0.801 RESID 412 (D): H 7.770 7.770 8.127 -0.357 RESID 413 (E): N 119.050 119.050 118.647 0.403 RESID 413 (E): HA 4.180 4.180 4.081 0.099 RESID 413 (E): C 176.590 176.590 176.570 0.020 RESID 413 (E): CA 57.360 57.360 57.120 0.240 RESID 413 (E): CB 30.000 30.000 29.670 0.330 RESID 413 (E): H 8.430 8.430 8.585 -0.155 RESID 414 (N): N 118.870 118.870 120.081 -1.211 RESID 414 (N): HA 4.710 4.710 4.504 0.206 RESID 414 (N): C 176.010 176.010 176.347 -0.337 RESID 414 (N): CA 53.820 53.820 53.366 0.454 RESID 414 (N): CB 39.090 39.090 38.714 0.376 RESID 414 (N): H 8.540 8.540 8.471 0.069 RESID 415 (S): N 116.160 116.160 115.956 0.204 RESID 415 (S): HA 4.380 4.380 4.263 0.117 RESID 415 (S): C 174.540 174.540 173.472 1.068 RESID 415 (S): CA 59.370 59.370 59.054 0.316 RESID 415 (S): CB 63.580 63.580 61.383 2.197 RESID 415 (S): H 8.100 8.100 8.365 -0.265 RESID 416 (N): N 120.250 120.250 122.732 -2.482 RESID 416 (N): HA 4.460 4.460 4.766 -0.306 RESID 416 (N): C 179.190 179.190 175.011 4.179 RESID 416 (N): CA 53.530 53.530 53.654 -0.124 RESID 416 (N): CB 38.510 38.510 39.901 -1.391 RESID 416 (N): H 8.290 8.290 8.461 -0.171 RESID 417 (Q): N 119.880 119.880 121.024 -1.144 RESID 417 (Q): C 176.110 176.110 175.420 0.690 RESID 417 (Q): CA 55.920 55.920 56.283 -0.363 RESID 417 (Q): CB 29.240 29.240 29.285 -0.045 RESID 417 (Q): H 8.120 8.120 8.250 -0.130 RESID 418 (I): N 120.870 120.870 114.831 6.039 RESID 418 (I): C 176.090 176.090 174.320 1.770 RESID 418 (I): CA 61.660 61.660 59.137 2.523 RESID 418 (I): CB 38.510 38.510 40.625 -2.115 RESID 418 (I): H 7.990 7.990 8.038 -0.048 RESID 419 (N): N 122.310 122.310 122.013 0.297 RESID 419 (N): HA 4.700 4.700 4.928 -0.228 RESID 419 (N): C 175.480 175.480 174.396 1.084 RESID 419 (N): CA 53.150 53.150 52.005 1.145 RESID 419 (N): CB 38.710 38.710 39.899 -1.189 RESID 419 (N): H 8.420 8.420 8.357 0.063 RESID 444 (L): N 121.140 121.140 118.930 2.210 RESID 444 (L): HA 4.260 4.260 4.780 -0.520 RESID 444 (L): C 177.220 177.220 175.808 1.412 RESID 444 (L): CA 55.540 55.540 54.787 0.753 RESID 444 (L): CB 42.150 42.150 42.068 0.082 RESID 444 (L): H 7.910 7.910 8.176 -0.266 RESID 445 (I): N 120.760 120.760 123.019 -2.259 RESID 445 (I): HA 4.110 4.110 4.541 -0.431 RESID 445 (I): C 176.160 176.160 173.280 2.880 RESID 445 (I): CA 61.180 61.180 60.664 0.516 RESID 445 (I): CB 38.420 38.420 42.368 -3.949 RESID 445 (I): H 7.910 7.910 8.282 -0.372 RESID 446 (Q): N 123.860 123.860 126.591 -2.731 RESID 446 (Q): HA 4.270 4.270 4.686 -0.416 RESID 446 (Q): C 175.830 175.830 174.769 1.061 RESID 446 (Q): CA 55.830 55.830 55.010 0.820 RESID 446 (Q): CB 29.330 29.330 29.962 -0.631 RESID 446 (Q): H 8.310 8.310 8.295 0.015 RESID 447 (Q): N 121.390 121.390 125.492 -4.102 RESID 447 (Q): HA 4.220 4.220 4.270 -0.050 RESID 447 (Q): C 175.620 175.620 176.155 -0.535 RESID 447 (Q): CA 56.110 56.110 56.616 -0.506 RESID 447 (Q): CB 29.620 29.620 29.283 0.337 RESID 447 (Q): H 8.370 8.370 8.754 -0.384 RESID 448 (D): N 120.410 120.410 118.612 1.798 RESID 448 (D): HA 4.490 4.490 4.523 -0.033 RESID 448 (D): C 175.910 175.910 176.365 -0.455 RESID 448 (D): CA 54.390 54.390 56.013 -1.623 RESID 448 (D): CB 41.100 41.100 40.864 0.236 RESID 448 (D): H 8.250 8.250 8.286 -0.036 RESID 449 (Q): N 118.730 118.730 117.610 1.120 RESID 449 (Q): HA 4.140 4.140 4.434 -0.294 RESID 449 (Q): C 175.300 175.300 174.423 0.877 RESID 449 (Q): CA 55.910 55.910 55.296 0.614 RESID 449 (Q): CB 29.000 29.000 29.209 -0.209 RESID 449 (Q): H 8.180 8.180 8.406 -0.226 RESID 450 (H): N 120.250 120.250 119.879 0.371 RESID 450 (H): HA 4.060 4.060 4.826 -0.766 RESID 450 (H): C 172.940 172.940 173.737 -0.797 RESID 450 (H): CA 54.030 54.030 54.363 -0.333 RESID 450 (H): CB 29.590 29.590 31.065 -1.475 RESID 450 (H): H 7.990 7.990 7.880 0.110 RESID 451 (P): HA 4.380 4.380 4.426 -0.046 RESID 451 (P): C 176.340 176.340 175.597 0.743 RESID 451 (P): CA 63.250 63.250 63.047 0.203 RESID 451 (P): CB 32.190 32.190 32.408 -0.218 RESID 452 (Q): N 120.050 120.050 119.952 0.098 RESID 452 (Q): HA 4.560 4.560 4.420 0.140 RESID 452 (Q): C 177.270 177.270 176.833 0.437 RESID 452 (Q): CA 54.330 54.330 54.432 -0.102 RESID 452 (Q): CB 30.580 30.580 29.791 0.789 RESID 452 (Q): H 8.830 8.830 8.456 0.374 RESID 453 (L): N 123.880 123.880 120.663 3.217 RESID 453 (L): HA 3.460 3.460 4.445 -0.985 RESID 453 (L): C 178.170 178.170 178.565 -0.395 RESID 453 (L): CA 57.400 57.400 57.498 -0.098 RESID 453 (L): CB 40.780 40.780 40.994 -0.214 RESID 453 (L): H 8.570 8.570 8.459 0.112 RESID 454 (N): N 113.340 113.340 117.382 -4.042 RESID 454 (N): HA 4.490 4.490 4.697 -0.207 RESID 454 (N): C 175.180 175.180 175.535 -0.355 RESID 454 (N): CA 54.530 54.530 53.326 1.204 RESID 454 (N): CB 37.310 37.310 36.383 0.927 RESID 454 (N): H 8.250 8.250 8.472 -0.222 RESID 455 (D): N 116.700 116.700 122.317 -5.617 RESID 455 (D): HA 4.500 4.500 4.412 0.088 RESID 455 (D): C 176.370 176.370 177.215 -0.845 RESID 455 (D): CA 55.820 55.820 57.339 -1.519 RESID 455 (D): CB 41.070 41.070 41.236 -0.166 RESID 455 (D): H 7.540 7.540 8.264 -0.724 RESID 456 (L): N 118.870 118.870 121.291 -2.421 RESID 456 (L): HA 4.290 4.290 4.387 -0.097 RESID 456 (L): C 176.110 176.110 175.353 0.757 RESID 456 (L): CA 55.720 55.720 53.734 1.986 RESID 456 (L): CB 43.550 43.550 40.978 2.572 RESID 456 (L): H 7.540 7.540 8.320 -0.780 RESID 457 (L): N 119.550 119.550 122.321 -2.771 RESID 457 (L): HA 4.470 4.470 4.455 0.015 RESID 457 (L): C 175.030 175.030 176.199 -1.169 RESID 457 (L): CA 53.140 53.140 54.402 -1.262 RESID 457 (L): CB 44.540 44.540 43.486 1.054 RESID 457 (L): H 7.770 7.770 7.360 0.410 RESID 458 (K): N 119.380 119.380 120.646 -1.266 RESID 458 (K): HA 4.350 4.350 4.606 -0.256 RESID 458 (K): C 175.560 175.560 175.659 -0.099 RESID 458 (K): CA 53.240 53.240 55.216 -1.976 RESID 458 (K): CB 33.850 33.850 33.486 0.364 RESID 458 (K): H 7.330 7.330 8.233 -0.903 RESID 459 (E): N 118.410 118.410 117.964 0.446 RESID 459 (E): HA 3.930 3.930 4.221 -0.291 RESID 459 (E): C 178.260 178.260 175.856 2.404 RESID 459 (E): CA 57.790 57.790 57.626 0.164 RESID 459 (E): CB 29.400 29.400 29.214 0.186 RESID 459 (E): H 8.240 8.240 8.676 -0.436 RESID 460 (G): N 112.360 112.360 108.294 4.066 RESID 460 (G): C 173.170 173.170 172.720 0.450 RESID 460 (G): CA 46.320 46.320 45.523 0.798 RESID 460 (G): H 9.010 9.010 8.532 0.478 RESID 461 (Q): N 114.220 114.220 116.151 -1.931 RESID 461 (Q): HA 5.720 5.720 4.754 0.966 RESID 461 (Q): C 174.610 174.610 173.391 1.219 RESID 461 (Q): CA 53.140 53.140 54.107 -0.967 RESID 461 (Q): CB 31.570 31.570 32.662 -1.092 RESID 461 (Q): H 7.480 7.480 7.455 0.025 RESID 462 (A): N 121.530 121.530 121.871 -0.341 RESID 462 (A): HA 5.500 5.500 4.800 0.700 RESID 462 (A): C 175.350 175.350 175.132 0.218 RESID 462 (A): CA 50.180 50.180 50.797 -0.617 RESID 462 (A): CB 23.760 23.760 22.345 1.415 RESID 462 (A): H 9.290 9.290 8.596 0.694 RESID 463 (M): N 121.620 121.620 121.298 0.322 RESID 463 (M): HA 5.030 5.030 5.261 -0.231 RESID 463 (M): C 174.100 174.100 174.479 -0.379 RESID 463 (M): CA 53.640 53.640 53.273 0.367 RESID 463 (M): CB 35.530 35.530 36.449 -0.919 RESID 463 (M): H 8.930 8.930 8.956 -0.026 RESID 464 (I): N 128.440 128.440 123.658 4.782 RESID 464 (I): HA 4.730 4.730 4.454 0.276 RESID 464 (I): C 173.160 173.160 172.434 0.726 RESID 464 (I): CA 57.300 57.300 59.286 -1.986 RESID 464 (I): CB 36.520 36.520 41.440 -4.920 RESID 464 (I): H 8.950 8.950 8.236 0.714 RESID 465 (R): N 125.870 125.870 128.569 -2.699 RESID 465 (R): HA 5.040 5.040 5.417 -0.377 RESID 465 (R): C 175.820 175.820 174.878 0.942 RESID 465 (R): CA 54.030 54.030 53.703 0.327 RESID 465 (R): CB 34.340 34.340 34.050 0.290 RESID 465 (R): H 8.650 8.650 8.906 -0.256 RESID 466 (F): N 125.750 125.750 122.783 2.967 RESID 466 (F): HA 4.810 4.810 4.709 0.101 RESID 466 (F): C 175.730 175.730 176.195 -0.465 RESID 466 (F): CA 58.780 58.780 56.620 2.160 RESID 466 (F): CB 39.880 39.880 40.423 -0.543 RESID 466 (F): H 9.030 9.030 8.979 0.051 RESID 467 (Q): N 117.830 117.830 118.477 -0.647 RESID 467 (Q): HA 4.160 4.160 4.070 0.090 RESID 467 (Q): C 176.420 176.420 174.933 1.487 RESID 467 (Q): CA 58.560 58.560 57.845 0.715 RESID 467 (Q): CB 29.850 29.850 29.234 0.616 RESID 467 (Q): H 10.380 10.380 8.940 1.440 RESID 468 (N): N 107.540 107.540 115.247 -7.707 RESID 468 (N): HA 4.720 4.720 4.837 -0.117 RESID 468 (N): C 175.230 175.230 174.853 0.377 RESID 468 (N): CA 52.650 52.650 52.388 0.262 RESID 468 (N): CB 39.880 39.880 41.132 -1.252 RESID 468 (N): H 7.640 7.640 7.810 -0.170 RESID 469 (S): N 115.180 115.180 119.168 -3.988 RESID 469 (S): HA 4.420 4.420 4.206 0.214 RESID 469 (S): C 176.800 176.800 175.443 1.357 RESID 469 (S): CA 60.070 60.070 61.760 -1.690 RESID 469 (S): CB 63.240 63.240 63.108 0.132 RESID 469 (S): H 8.950 8.950 8.800 0.150 RESID 470 (D): N 123.980 123.980 122.295 1.685 RESID 470 (D): HA 4.360 4.360 4.362 -0.002 RESID 470 (D): C 178.580 178.580 178.535 0.045 RESID 470 (D): CA 57.400 57.400 57.055 0.345 RESID 470 (D): CB 40.180 40.180 39.656 0.524 RESID 470 (D): H 8.100 8.100 8.841 -0.741 RESID 471 (E): N 118.670 118.670 119.771 -1.101 RESID 471 (E): HA 3.350 3.350 3.692 -0.342 RESID 471 (E): C 176.700 176.700 178.554 -1.854 RESID 471 (E): CA 59.540 59.540 58.803 0.737 RESID 471 (E): CB 28.190 28.190 28.475 -0.285 RESID 471 (E): H 8.060 8.060 8.183 -0.123 RESID 472 (Q): N 119.700 119.700 119.057 0.643 RESID 472 (Q): HA 4.470 4.470 2.554 1.916 RESID 472 (Q): C 177.220 177.220 177.832 -0.612 RESID 472 (Q): CA 60.470 60.470 57.673 2.797 RESID 472 (Q): CB 27.220 27.220 27.275 -0.055 RESID 472 (Q): H 7.290 7.290 7.543 -0.253 RESID 473 (R): N 117.140 117.140 118.970 -1.830 RESID 473 (R): HA 3.680 3.680 3.841 -0.161 RESID 473 (R): C 180.000 180.000 178.488 1.512 RESID 473 (R): CA 59.480 59.480 59.238 0.242 RESID 473 (R): CB 29.790 29.790 29.895 -0.105 RESID 473 (R): H 7.530 7.530 7.912 -0.382 RESID 474 (L): N 120.880 120.880 119.857 1.023 RESID 474 (L): HA 3.850 3.850 3.913 -0.063 RESID 474 (L): C 179.900 179.900 179.104 0.796 RESID 474 (L): CA 57.500 57.500 58.342 -0.842 RESID 474 (L): CB 40.780 40.780 41.859 -1.079 RESID 474 (L): H 7.610 7.610 8.148 -0.538 RESID 475 (A): N 123.820 123.820 120.272 3.548 RESID 475 (A): HA 3.830 3.830 4.200 -0.370 RESID 475 (A): C 179.610 179.610 179.556 0.054 RESID 475 (A): CA 55.820 55.820 55.176 0.644 RESID 475 (A): CB 18.610 18.610 18.309 0.301 RESID 475 (A): H 8.100 8.100 8.266 -0.166 RESID 476 (I): N 115.850 115.850 120.450 -4.600 RESID 476 (I): HA 3.510 3.510 3.614 -0.104 RESID 476 (I): C 177.940 177.940 177.319 0.621 RESID 476 (I): CA 64.420 64.420 65.103 -0.683 RESID 476 (I): CB 37.010 37.010 38.076 -1.066 RESID 476 (I): H 7.800 7.800 7.870 -0.070 RESID 477 (Q): N 118.010 118.010 119.009 -0.999 RESID 477 (Q): HA 3.880 3.880 3.826 0.054 RESID 477 (Q): C 178.710 178.710 178.339 0.371 RESID 477 (Q): CA 58.880 58.880 59.282 -0.402 RESID 477 (Q): CB 28.310 28.310 28.493 -0.183 RESID 477 (Q): H 7.740 7.740 8.438 -0.698 RESID 478 (K): N 118.840 118.840 119.598 -0.758 RESID 478 (K): HA 3.850 3.850 4.104 -0.254 RESID 478 (K): C 177.450 177.450 179.572 -2.122 RESID 478 (K): CA 58.390 58.390 59.057 -0.667 RESID 478 (K): CB 32.270 32.270 32.298 -0.028 RESID 478 (K): H 7.770 7.770 7.475 0.295 RESID 479 (L): N 116.700 116.700 119.732 -3.032 RESID 479 (L): HA 4.460 4.460 3.969 0.491 RESID 479 (L): C 175.930 175.930 178.594 -2.664 RESID 479 (L): CA 58.590 58.590 57.193 1.397 RESID 479 (L): CB 39.390 39.390 41.572 -2.182 RESID 479 (L): H 7.440 7.440 7.508 -0.068 RESID 480 (L): C 173.840 173.840 177.550 -3.710 RESID 480 (L): CA 61.390 61.390 57.049 4.341 RESID 480 (L): CB 38.440 38.440 41.455 -3.015 RESID 481 (N): N 122.370 122.370 113.972 8.398 RESID 481 (N): C 177.050 177.050 175.305 1.745 RESID 481 (N): CA 53.190 53.190 54.509 -1.319 RESID 481 (N): CB 38.700 38.700 37.127 1.573 RESID 481 (N): H 8.470 8.470 7.738 0.732 RESID 485 (N): HA 4.670 4.670 4.510 0.160 RESID 485 (N): CA 53.440 53.440 53.683 -0.243 RESID 485 (N): CB 38.640 38.640 38.997 -0.357 RESID 486 (K): N 120.240 120.240 121.902 -1.662 RESID 486 (K): HA 4.260 4.260 4.381 -0.121 RESID 486 (K): C 176.130 176.130 176.483 -0.353 RESID 486 (K): CA 56.120 56.120 55.560 0.560 RESID 486 (K): CB 29.270 29.270 32.556 -3.285 RESID 486 (K): H 8.170 8.170 8.212 -0.042 RESID 487 (L): N 121.280 121.280 125.659 -4.379 RESID 487 (L): HA 4.050 4.050 4.284 -0.234 RESID 487 (L): C 176.060 176.060 175.866 0.194 RESID 487 (L): CA 61.460 61.460 55.440 6.020 RESID 487 (L): CB 38.500 38.500 42.135 -3.635 RESID 487 (L): H 8.040 8.040 8.705 -0.665 RESID 488 (Q): N 123.190 123.190 119.953 3.237 RESID 488 (Q): HA 5.170 5.170 4.728 0.442 RESID 488 (Q): C 172.170 172.170 174.307 -2.137 RESID 488 (Q): CA 54.070 54.070 54.879 -0.809 RESID 488 (Q): CB 33.270 33.270 32.111 1.159 RESID 488 (Q): H 8.110 8.110 8.153 -0.043 RESID 489 (I): N 116.500 116.500 122.277 -5.777 RESID 489 (I): HA 4.470 4.470 4.465 0.005 RESID 489 (I): C 171.910 171.910 173.369 -1.459 RESID 489 (I): CA 59.580 59.580 60.502 -0.922 RESID 489 (I): CB 42.660 42.660 42.586 0.074 RESID 489 (I): H 8.620 8.620 8.908 -0.288 RESID 490 (E): N 128.900 128.900 128.938 -0.038 RESID 490 (E): HA 4.900 4.900 5.120 -0.220 RESID 490 (E): C 175.760 175.760 175.370 0.390 RESID 490 (E): CA 55.220 55.220 55.100 0.120 RESID 490 (E): CB 30.780 30.780 30.579 0.201 RESID 490 (E): H 8.470 8.470 8.534 -0.064 RESID 491 (I): N 126.060 126.060 121.869 4.191 RESID 491 (I): HA 4.010 4.010 4.523 -0.513 RESID 491 (I): C 174.900 174.900 175.785 -0.885 RESID 491 (I): CA 60.960 60.960 59.725 1.235 RESID 491 (I): CB 40.680 40.680 40.556 0.124 RESID 491 (I): H 8.800 8.800 8.899 -0.099 RESID 492 (R): N 126.620 126.620 128.059 -1.439 RESID 492 (R): HA 3.740 3.740 4.015 -0.275 RESID 492 (R): C 176.470 176.470 175.898 0.572 RESID 492 (R): CA 57.100 57.100 56.884 0.216 RESID 492 (R): CB 29.100 29.100 28.739 0.361 RESID 492 (R): H 9.060 9.060 9.210 -0.150 RESID 493 (G): N 103.390 103.390 104.641 -1.251 RESID 493 (G): C 173.460 173.460 173.742 -0.282 RESID 493 (G): CA 45.620 45.620 45.144 0.476 RESID 493 (G): H 8.620 8.620 8.700 -0.080 RESID 494 (Q): N 120.430 120.430 118.133 2.297 RESID 494 (Q): HA 4.580 4.580 4.670 -0.090 RESID 494 (Q): C 174.240 174.240 174.475 -0.235 RESID 494 (Q): CA 53.390 53.390 53.760 -0.370 RESID 494 (Q): CB 31.020 31.020 31.930 -0.910 RESID 494 (Q): H 7.890 7.890 7.798 0.092 RESID 495 (I): N 124.090 124.090 121.729 2.361 RESID 495 (I): HA 3.940 3.940 4.005 -0.065 RESID 495 (I): C 176.390 176.390 175.882 0.508 RESID 495 (I): CA 61.260 61.260 61.431 -0.171 RESID 495 (I): CB 36.420 36.420 37.627 -1.207 RESID 495 (I): H 8.620 8.620 8.355 0.265 RESID 496 (C): N 129.840 129.840 126.761 3.079 RESID 496 (C): HA 4.580 4.580 4.679 -0.099 RESID 496 (C): C 173.630 173.630 173.244 0.386 RESID 496 (C): CA 58.170 58.170 56.857 1.313 RESID 496 (C): CB 28.580 28.580 31.915 -3.334 RESID 496 (C): H 9.150 9.150 9.203 -0.053 RESID 497 (D): N 122.830 122.830 121.750 1.080 RESID 497 (D): HA 4.770 4.770 4.833 -0.063 RESID 497 (D): C 173.690 173.690 174.690 -1.000 RESID 497 (D): CA 55.620 55.620 54.564 1.056 RESID 497 (D): CB 42.460 42.460 42.733 -0.273 RESID 497 (D): H 7.520 7.520 8.381 -0.861 RESID 498 (V): N 118.890 118.890 124.002 -5.112 RESID 498 (V): HA 4.680 4.680 4.652 0.028 RESID 498 (V): C 174.020 174.020 174.338 -0.318 RESID 498 (V): CA 60.520 60.520 60.395 0.125 RESID 498 (V): CB 33.660 33.660 35.064 -1.404 RESID 498 (V): H 7.550 7.550 7.689 -0.139 RESID 499 (I): N 127.760 127.760 128.474 -0.714 RESID 499 (I): HA 4.300 4.300 4.524 -0.224 RESID 499 (I): C 175.520 175.520 175.791 -0.271 RESID 499 (I): CA 59.640 59.640 60.337 -0.697 RESID 499 (I): CB 39.230 39.230 40.143 -0.913 RESID 499 (I): H 9.460 9.460 9.093 0.367 RESID 500 (S): N 119.210 119.210 121.049 -1.839 RESID 500 (S): HA 4.570 4.570 4.491 0.079 RESID 500 (S): C 173.560 173.560 173.934 -0.374 RESID 500 (S): CA 58.390 58.390 58.577 -0.187 RESID 500 (S): CB 64.520 64.520 63.266 1.254 RESID 500 (S): H 8.700 8.700 8.789 -0.089 RESID 501 (T): N 117.710 117.710 117.129 0.581 RESID 501 (T): HA 4.470 4.470 4.448 0.022 RESID 501 (T): C 173.060 173.060 172.800 0.260 RESID 501 (T): CA 60.270 60.270 62.124 -1.854 RESID 501 (T): CB 69.370 69.370 70.462 -1.092 RESID 501 (T): H 7.330 7.330 7.688 -0.357 RESID 502 (I): N 127.790 127.790 128.257 -0.467 RESID 502 (I): HA 4.300 4.300 4.481 -0.181 RESID 502 (I): C 173.920 173.920 174.095 -0.175 RESID 502 (I): CA 56.710 56.710 56.635 0.075 RESID 502 (I): CB 37.410 37.410 39.632 -2.222 RESID 502 (I): H 8.460 8.460 8.469 -0.009 RESID 503 (P): HA 4.540 4.540 4.576 -0.036 RESID 503 (P): C 177.110 177.110 177.782 -0.672 RESID 503 (P): CA 63.140 63.140 62.184 0.956 RESID 503 (P): CB 33.060 33.060 32.665 0.395 RESID 504 (E): N 123.010 123.010 121.559 1.451 RESID 504 (E): HA 4.090 4.090 4.028 0.062 RESID 504 (E): C 178.540 178.540 178.406 0.134 RESID 504 (E): CA 60.270 60.270 60.546 -0.276 RESID 504 (E): CB 29.990 29.990 29.481 0.509 RESID 504 (E): H 8.820 8.820 8.885 -0.065 RESID 505 (D): N 117.450 117.450 118.518 -1.068 RESID 505 (D): HA 4.310 4.310 4.356 -0.046 RESID 505 (D): C 177.890 177.890 179.043 -1.153 RESID 505 (D): CA 57.100 57.100 57.688 -0.588 RESID 505 (D): CB 39.390 39.390 40.254 -0.864 RESID 505 (D): H 8.920 8.920 8.691 0.229 RESID 506 (E): N 121.960 121.960 119.068 2.892 RESID 506 (E): HA 4.040 4.040 4.208 -0.168 RESID 506 (E): C 178.590 178.590 178.691 -0.101 RESID 506 (E): CA 59.080 59.080 59.047 0.034 RESID 506 (E): CB 29.690 29.690 29.634 0.056 RESID 506 (E): H 7.140 7.140 7.577 -0.437 RESID 507 (E): N 120.960 120.960 121.574 -0.614 RESID 507 (E): HA 3.770 3.770 4.099 -0.329 RESID 507 (E): C 177.900 177.900 178.842 -0.942 RESID 507 (E): CA 60.370 60.370 60.217 0.153 RESID 507 (E): CB 29.990 29.990 29.662 0.328 RESID 507 (E): H 8.480 8.480 8.856 -0.376 RESID 508 (K): N 118.640 118.640 117.813 0.827 RESID 508 (K): HA 4.080 4.080 4.105 -0.025 RESID 508 (K): C 179.300 179.300 179.468 -0.168 RESID 508 (K): CA 60.170 60.170 59.410 0.760 RESID 508 (K): CB 32.170 32.170 31.786 0.384 RESID 508 (K): H 8.300 8.300 8.503 -0.203 RESID 509 (N): N 117.400 117.400 119.020 -1.620 RESID 509 (N): HA 4.530 4.530 4.500 0.030 RESID 509 (N): C 177.830 177.830 177.907 -0.077 RESID 509 (N): CA 55.820 55.820 56.182 -0.362 RESID 509 (N): CB 37.810 37.810 38.916 -1.106 RESID 509 (N): H 8.100 8.100 7.769 0.331 RESID 510 (Y): N 122.870 122.870 122.343 0.527 RESID 510 (Y): HA 4.080 4.080 4.354 -0.274 RESID 510 (Y): C 177.060 177.060 177.146 -0.086 RESID 510 (Y): CA 62.250 62.250 61.695 0.555 RESID 510 (Y): CB 37.610 37.610 38.484 -0.874 RESID 510 (Y): H 8.530 8.530 8.695 -0.165 RESID 511 (W): N 118.790 118.790 119.511 -0.721 RESID 511 (W): HA 4.130 4.130 3.935 0.195 RESID 511 (W): C 178.810 178.810 178.348 0.462 RESID 511 (W): CA 60.960 60.960 62.416 -1.456 RESID 511 (W): CB 28.760 28.760 29.553 -0.793 RESID 511 (W): H 8.400 8.400 9.087 -0.687 RESID 512 (N): N 118.220 118.220 116.589 1.631 RESID 512 (N): HA 4.510 4.510 4.563 -0.053 RESID 512 (N): C 176.820 176.820 177.595 -0.775 RESID 512 (N): CA 56.040 56.040 56.160 -0.120 RESID 512 (N): CB 38.300 38.300 38.057 0.243 RESID 512 (N): H 8.200 8.200 8.294 -0.094 RESID 513 (Y): N 121.380 121.380 121.668 -0.288 RESID 513 (Y): HA 4.120 4.120 4.151 -0.031 RESID 513 (Y): C 177.060 177.060 177.652 -0.592 RESID 513 (Y): CA 60.800 60.800 61.169 -0.369 RESID 513 (Y): CB 37.610 37.610 38.328 -0.718 RESID 513 (Y): H 7.740 7.740 8.050 -0.310 RESID 514 (I): N 116.890 116.890 115.333 1.557 RESID 514 (I): HA 3.140 3.140 3.122 0.018 RESID 514 (I): C 178.210 178.210 177.825 0.385 RESID 514 (I): CA 62.740 62.740 64.523 -1.783 RESID 514 (I): CB 36.580 36.580 36.502 0.078 RESID 514 (I): H 7.750 7.750 8.556 -0.806 RESID 515 (K): N 118.990 118.990 119.671 -0.681 RESID 515 (K): HA 3.830 3.830 4.069 -0.239 RESID 515 (K): C 177.480 177.480 178.702 -1.222 RESID 515 (K): CA 58.380 58.380 58.862 -0.482 RESID 515 (K): CB 32.270 32.270 32.538 -0.268 RESID 515 (K): H 7.720 7.720 8.175 -0.455 RESID 516 (F): N 116.320 116.320 120.173 -3.853 RESID 516 (F): HA 4.410 4.410 4.400 0.010 RESID 516 (F): C 175.710 175.710 176.604 -0.894 RESID 516 (F): CA 58.450 58.450 60.363 -1.913 RESID 516 (F): CB 39.290 39.290 40.525 -1.235 RESID 516 (F): H 7.370 7.370 8.064 -0.694 RESID 517 (K): N 121.590 121.590 118.183 3.407 RESID 517 (K): HA 3.990 3.990 4.118 -0.128 RESID 517 (K): C 176.030 176.030 177.477 -1.447 RESID 517 (K): CA 56.410 56.410 58.396 -1.986 RESID 517 (K): CB 32.120 32.120 32.781 -0.661 RESID 517 (K): H 7.470 7.470 8.356 -0.886 RESID 518 (K): N 122.980 122.980 119.817 3.163 RESID 518 (K): HA 4.160 4.160 4.199 -0.039 RESID 518 (K): C 175.510 175.510 176.068 -0.558 RESID 518 (K): CA 56.210 56.210 56.169 0.041 RESID 518 (K): CB 32.760 32.760 34.194 -1.434 RESID 518 (K): H 8.160 8.160 8.092 0.068 N HA C CA CB H RESID 370 (S): -0.102 -0.430 -0.531 0.449 -1.541 0.075 RESID 371 (I): 2.562 0.087 -0.567 -1.690 0.795 -0.440 RESID 372 (D): 3.408 -0.167 1.144 1.056 -1.576 0.350 RESID 373 (V): 1.575 -0.264 0.597 1.202 -1.455 -0.258 RESID 374 (E): -0.285 -0.587 0.218 0.667 -0.985 -0.208 RESID 375 (I): 3.687 -1.638 -0.436 1.839 -0.299 -0.400 RESID 376 (K): 4.565 -0.275 -0.957 -1.656 0.464 -2.468 RESID 377 (Q): 1.364 -0.126 -0.732 -0.573 0.547 -0.204 RESID 378 (N): -1.519 0.223 -3.265 -0.606 -0.276 0.926 RESID 379 (C): -6.086 0.466 0.670 0.765 3.713 0.065 RESID 380 (L): 0.039 0.154 3.495 1.232 -1.633 0.709 RESID 381 (I): -4.679 0.024 -0.721 1.677 -0.457 0.617 RESID 382 (K): -0.111 0.424 0.343 -0.380 0.738 -0.007 RESID 383 (I): 1.830 -0.397 1.743 0.750 -1.639 0.881 RESID 384 (I): -4.053 0.428 -1.280 1.201 0.326 -0.237 RESID 385 (N): -3.446 -0.147 0.869 0.066 -0.863 -0.661 RESID 386 (I): 0.022 -0.048 2.251 2.603 0.323 1.409 RESID 387 (P): ----- -0.259 1.903 0.753 -0.764 ----- RESID 388 (Q): 2.526 0.170 -1.307 0.061 -0.728 0.338 RESID 389 (G): -1.101 ----- 0.075 -0.787 ----- 0.404 RESID 390 (T): -0.357 -0.014 0.618 0.253 -0.945 -0.582 RESID 391 (L): 7.076 0.377 0.778 1.839 -0.718 1.344 RESID 392 (K): 3.128 -0.377 0.566 2.146 0.057 1.489 RESID 393 (A): -5.282 -0.063 1.069 -0.136 0.375 0.368 RESID 394 (E): -2.621 -0.157 0.059 0.257 1.066 -0.511 RESID 395 (V): 1.818 -0.376 -0.965 0.014 -0.199 -0.001 RESID 396 (V): -2.878 -0.451 -1.173 1.571 0.960 -0.205 RESID 397 (L): -2.287 -0.125 -0.597 0.233 1.425 -0.837 RESID 398 (A): -2.831 0.009 0.636 -0.197 0.010 -0.919 RESID 399 (V): 0.460 -0.651 0.368 -0.097 0.155 0.025 RESID 400 (R): 2.493 0.332 0.351 0.592 0.916 0.105 RESID 401 (H): -2.125 0.162 -0.498 -0.102 0.608 -0.586 RESID 402 (L): -4.102 -0.259 -0.407 -0.642 -2.212 0.252 RESID 403 (G): -0.697 ----- 0.343 0.431 ----- -0.994 RESID 404 (Y): 0.054 0.053 3.075 -0.473 -1.491 0.346 RESID 405 (E): 3.462 -0.060 1.098 1.724 0.991 0.957 RESID 406 (F): -4.537 0.394 -1.749 0.904 0.263 0.694 RESID 407 (Y): -1.708 -0.036 -1.301 -1.288 3.780 0.413 RESID 408 (C): ----- 0.420 -1.224 -0.572 -1.726 ----- RESID 409 (D): 6.377 0.187 -0.659 1.018 -0.216 -0.142 RESID 410 (Y): 1.057 0.034 -1.203 0.683 3.032 -0.054 RESID 411 (I): 8.093 -0.311 -1.554 1.176 -3.840 -0.062 RESID 412 (D): 1.132 -0.107 0.827 -0.163 0.801 -0.357 RESID 413 (E): 0.403 0.099 0.020 0.240 0.330 -0.155 RESID 414 (N): -1.211 0.206 -0.337 0.454 0.376 0.069 RESID 415 (S): 0.204 0.117 1.068 0.316 2.197 -0.265 RESID 416 (N): -2.482 -0.306 4.179 -0.124 -1.391 -0.171 RESID 417 (Q): -1.144 ----- 0.690 -0.363 -0.045 -0.130 RESID 418 (I): 6.039 ----- 1.770 2.523 -2.115 -0.048 RESID 419 (N): 0.297 -0.228 1.084 1.145 -1.189 0.063 RESID 444 (L): 2.210 -0.520 1.412 0.753 0.082 -0.266 RESID 445 (I): -2.259 -0.431 2.880 0.516 -3.949 -0.372 RESID 446 (Q): -2.731 -0.416 1.061 0.820 -0.631 0.015 RESID 447 (Q): -4.102 -0.050 -0.535 -0.506 0.337 -0.384 RESID 448 (D): 1.798 -0.033 -0.455 -1.623 0.236 -0.036 RESID 449 (Q): 1.120 -0.294 0.877 0.614 -0.209 -0.226 RESID 450 (H): 0.371 -0.766 -0.797 -0.333 -1.475 0.110 RESID 451 (P): ----- -0.046 0.743 0.203 -0.218 ----- RESID 452 (Q): 0.098 0.140 0.437 -0.102 0.789 0.374 RESID 453 (L): 3.217 -0.985 -0.395 -0.098 -0.214 0.112 RESID 454 (N): -4.042 -0.207 -0.355 1.204 0.927 -0.222 RESID 455 (D): -5.617 0.088 -0.845 -1.519 -0.166 -0.724 RESID 456 (L): -2.421 -0.097 0.757 1.986 2.572 -0.780 RESID 457 (L): -2.771 0.015 -1.169 -1.262 1.054 0.410 RESID 458 (K): -1.266 -0.256 -0.099 -1.976 0.364 -0.903 RESID 459 (E): 0.446 -0.291 2.404 0.164 0.186 -0.436 RESID 460 (G): 4.066 ----- 0.450 0.798 ----- 0.478 RESID 461 (Q): -1.931 0.966 1.219 -0.967 -1.092 0.025 RESID 462 (A): -0.341 0.700 0.218 -0.617 1.415 0.694 RESID 463 (M): 0.322 -0.231 -0.379 0.367 -0.919 -0.026 RESID 464 (I): 4.782 0.276 0.726 -1.986 -4.920 0.714 RESID 465 (R): -2.699 -0.377 0.942 0.327 0.290 -0.256 RESID 466 (F): 2.967 0.101 -0.465 2.160 -0.543 0.051 RESID 467 (Q): -0.647 0.090 1.487 0.715 0.616 1.440 RESID 468 (N): -7.707 -0.117 0.377 0.262 -1.252 -0.170 RESID 469 (S): -3.988 0.214 1.357 -1.690 0.132 0.150 RESID 470 (D): 1.685 -0.002 0.045 0.345 0.524 -0.741 RESID 471 (E): -1.101 -0.342 -1.854 0.737 -0.285 -0.123 RESID 472 (Q): 0.643 1.916 -0.612 2.797 -0.055 -0.253 RESID 473 (R): -1.830 -0.161 1.512 0.242 -0.105 -0.382 RESID 474 (L): 1.023 -0.063 0.796 -0.842 -1.079 -0.538 RESID 475 (A): 3.548 -0.370 0.054 0.644 0.301 -0.166 RESID 476 (I): -4.600 -0.104 0.621 -0.683 -1.066 -0.070 RESID 477 (Q): -0.999 0.054 0.371 -0.402 -0.183 -0.698 RESID 478 (K): -0.758 -0.254 -2.122 -0.667 -0.028 0.295 RESID 479 (L): -3.032 0.491 -2.664 1.397 -2.182 -0.068 RESID 480 (L): ----- ----- -3.710 4.341 -3.015 ----- RESID 481 (N): 8.398 ----- 1.745 -1.319 1.573 0.732 RESID 485 (N): ----- 0.160 ----- -0.243 -0.357 ----- RESID 486 (K): -1.662 -0.121 -0.353 0.560 -3.285 -0.042 RESID 487 (L): -4.379 -0.234 0.194 6.020 -3.635 -0.665 RESID 488 (Q): 3.237 0.442 -2.137 -0.809 1.159 -0.043 RESID 489 (I): -5.777 0.005 -1.459 -0.922 0.074 -0.288 RESID 490 (E): -0.038 -0.220 0.390 0.120 0.201 -0.064 RESID 491 (I): 4.191 -0.513 -0.885 1.235 0.124 -0.099 RESID 492 (R): -1.439 -0.275 0.572 0.216 0.361 -0.150 RESID 493 (G): -1.251 ----- -0.282 0.476 ----- -0.080 RESID 494 (Q): 2.297 -0.090 -0.235 -0.370 -0.910 0.092 RESID 495 (I): 2.361 -0.065 0.508 -0.171 -1.207 0.265 RESID 496 (C): 3.079 -0.099 0.386 1.313 -3.334 -0.053 RESID 497 (D): 1.080 -0.063 -1.000 1.056 -0.273 -0.861 RESID 498 (V): -5.112 0.028 -0.318 0.125 -1.404 -0.139 RESID 499 (I): -0.714 -0.224 -0.271 -0.697 -0.913 0.367 RESID 500 (S): -1.839 0.079 -0.374 -0.187 1.254 -0.089 RESID 501 (T): 0.581 0.022 0.260 -1.854 -1.092 -0.357 RESID 502 (I): -0.467 -0.181 -0.175 0.075 -2.222 -0.009 RESID 503 (P): ----- -0.036 -0.672 0.956 0.395 ----- RESID 504 (E): 1.451 0.062 0.134 -0.276 0.509 -0.065 RESID 505 (D): -1.068 -0.046 -1.153 -0.588 -0.864 0.229 RESID 506 (E): 2.892 -0.168 -0.101 0.034 0.056 -0.437 RESID 507 (E): -0.614 -0.329 -0.942 0.153 0.328 -0.376 RESID 508 (K): 0.827 -0.025 -0.168 0.760 0.384 -0.203 RESID 509 (N): -1.620 0.030 -0.077 -0.362 -1.106 0.331 RESID 510 (Y): 0.527 -0.274 -0.086 0.555 -0.874 -0.165 RESID 511 (W): -0.721 0.195 0.462 -1.456 -0.793 -0.687 RESID 512 (N): 1.631 -0.053 -0.775 -0.120 0.243 -0.094 RESID 513 (Y): -0.288 -0.031 -0.592 -0.369 -0.718 -0.310 RESID 514 (I): 1.557 0.018 0.385 -1.783 0.078 -0.806 RESID 515 (K): -0.681 -0.239 -1.222 -0.482 -0.268 -0.455 RESID 516 (F): -3.853 0.010 -0.894 -1.913 -1.235 -0.694 RESID 517 (K): 3.407 -0.128 -1.447 -1.986 -0.661 -0.886 RESID 518 (K): 3.163 -0.039 -0.558 0.041 -1.434 0.068 DATA CS_STAT_INFO N RMS: 3.017 ppm Count: 117 Average Difference: 0.071 +/- 3.029 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 123 Average Difference: 0.054 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 1.219 ppm Count: 122 Average Difference: -0.037 +/- 1.224 ppm DATA CS_STAT_INFO CA RMS: 1.226 ppm Count: 123 Average Difference: -0.209 +/- 1.213 ppm DATA CS_STAT_INFO CB RMS: 1.413 ppm Count: 119 Average Difference: 0.322 +/- 1.381 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 117 Average Difference: 0.068 +/- 0.547 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 369 (V): N 121.230 121.230 121.832 -0.602 RESID 369 (V): HA 4.100 4.100 4.554 -0.454 RESID 369 (V): C 175.940 175.940 174.520 1.420 RESID 369 (V): CA 62.050 62.050 61.258 0.792 RESID 369 (V): CB 32.770 32.770 33.800 -1.030 RESID 369 (V): H 8.090 8.090 8.030 0.060 RESID 370 (S): N 119.420 119.420 118.474 0.946 RESID 370 (S): HA 4.410 4.410 4.930 -0.520 RESID 370 (S): C 174.320 174.320 174.579 -0.259 RESID 370 (S): CA 58.120 58.120 57.824 0.296 RESID 370 (S): CB 63.670 63.670 64.480 -0.810 RESID 370 (S): H 8.280 8.280 8.329 -0.049 RESID 371 (I): N 122.200 122.200 121.203 0.997 RESID 371 (I): HA 4.110 4.110 4.029 0.081 RESID 371 (I): C 175.560 175.560 175.784 -0.224 RESID 371 (I): CA 61.090 61.090 62.089 -0.999 RESID 371 (I): CB 38.990 38.990 38.422 0.568 RESID 371 (I): H 8.080 8.080 8.607 -0.527 RESID 372 (D): N 124.040 124.040 120.297 3.743 RESID 372 (D): HA 4.550 4.550 4.877 -0.327 RESID 372 (D): C 175.960 175.960 174.549 1.411 RESID 372 (D): CA 54.390 54.390 53.349 1.041 RESID 372 (D): CB 41.190 41.190 41.950 -0.761 RESID 372 (D): H 8.250 8.250 8.075 0.175 RESID 373 (V): N 119.830 119.830 118.783 1.047 RESID 373 (V): HA 4.030 4.030 4.314 -0.284 RESID 373 (V): C 175.230 175.230 174.655 0.575 RESID 373 (V): CA 61.950 61.950 61.496 0.454 RESID 373 (V): CB 32.870 32.870 34.319 -1.449 RESID 373 (V): H 7.930 7.930 8.259 -0.329 RESID 374 (E): N 124.720 124.720 125.025 -0.305 RESID 374 (E): HA 4.120 4.120 4.690 -0.570 RESID 374 (E): C 175.510 175.510 175.328 0.182 RESID 374 (E): CA 55.920 55.920 55.486 0.434 RESID 374 (E): CB 30.380 30.380 32.234 -1.854 RESID 374 (E): H 8.190 8.190 8.214 -0.024 RESID 375 (I): N 122.280 122.280 117.075 5.205 RESID 375 (I): HA 2.690 2.690 4.441 -1.751 RESID 375 (I): C 175.380 175.380 175.647 -0.267 RESID 375 (I): CA 61.380 61.380 60.056 1.324 RESID 375 (I): CB 38.320 38.320 38.998 -0.678 RESID 375 (I): H 7.850 7.850 8.179 -0.329 RESID 376 (K): N 125.620 125.620 121.136 4.484 RESID 376 (K): HA 4.250 4.250 4.477 -0.227 RESID 376 (K): C 175.520 175.520 176.315 -0.795 RESID 376 (K): CA 54.580 54.580 56.002 -1.422 RESID 376 (K): CB 33.640 33.640 33.228 0.412 RESID 376 (K): H 6.030 6.030 8.245 -2.215 RESID 377 (Q): N 122.160 122.160 121.084 1.076 RESID 377 (Q): HA 4.220 4.220 4.176 0.044 RESID 377 (Q): C 176.290 176.290 177.016 -0.726 RESID 377 (Q): CA 56.500 56.500 57.397 -0.897 RESID 377 (Q): CB 30.100 30.100 29.197 0.903 RESID 377 (Q): H 8.370 8.370 8.586 -0.216 RESID 378 (N): N 117.500 117.500 118.806 -1.306 RESID 378 (N): HA 4.690 4.690 4.390 0.300 RESID 378 (N): C 173.390 173.390 176.424 -3.034 RESID 378 (N): CA 54.870 54.870 54.972 -0.102 RESID 378 (N): CB 37.650 37.650 37.686 -0.036 RESID 378 (N): H 9.420 9.420 8.387 1.033 RESID 379 (C): N 109.370 109.370 116.141 -6.771 RESID 379 (C): HA 4.620 4.620 4.175 0.445 RESID 379 (C): C 174.190 174.190 173.645 0.545 RESID 379 (C): CA 59.940 59.940 58.929 1.011 RESID 379 (C): CB 29.520 29.520 25.179 4.341 RESID 379 (C): H 8.360 8.360 8.265 0.095 RESID 380 (L): N 119.790 119.790 120.417 -0.627 RESID 380 (L): HA 5.800 5.800 5.339 0.461 RESID 380 (L): C 179.190 179.190 175.350 3.840 RESID 380 (L): CA 54.200 54.200 53.474 0.726 RESID 380 (L): CB 44.350 44.350 45.883 -1.533 RESID 380 (L): H 8.300 8.300 7.642 0.658 RESID 381 (I): N 111.700 111.700 117.572 -5.872 RESID 381 (I): HA 4.610 4.610 4.711 -0.101 RESID 381 (I): C 172.220 172.220 173.220 -1.000 RESID 381 (I): CA 61.380 61.380 59.625 1.755 RESID 381 (I): CB 41.670 41.670 42.098 -0.428 RESID 381 (I): H 8.670 8.670 8.057 0.613 RESID 382 (K): N 122.500 122.500 122.623 -0.123 RESID 382 (K): HA 5.410 5.410 4.888 0.522 RESID 382 (K): C 174.550 174.550 174.305 0.245 RESID 382 (K): CA 54.200 54.200 54.533 -0.333 RESID 382 (K): CB 37.460 37.460 36.614 0.847 RESID 382 (K): H 8.570 8.570 8.273 0.297 RESID 383 (I): N 126.610 126.610 124.378 2.232 RESID 383 (I): HA 4.740 4.740 4.852 -0.112 RESID 383 (I): C 175.430 175.430 173.581 1.849 RESID 383 (I): CA 60.130 60.130 59.619 0.511 RESID 383 (I): CB 40.330 40.330 41.864 -1.534 RESID 383 (I): H 9.150 9.150 8.329 0.821 RESID 384 (I): N 118.160 118.160 121.991 -3.831 RESID 384 (I): HA 5.250 5.250 5.115 0.135 RESID 384 (I): C 174.190 174.190 175.707 -1.517 RESID 384 (I): CA 59.940 59.940 58.853 1.087 RESID 384 (I): CB 41.380 41.380 41.221 0.159 RESID 384 (I): H 8.680 8.680 8.863 -0.183 RESID 385 (N): N 113.020 113.020 115.546 -2.526 RESID 385 (N): HA 4.300 4.300 4.401 -0.101 RESID 385 (N): C 175.050 175.050 174.043 1.007 RESID 385 (N): CA 54.200 54.200 53.916 0.284 RESID 385 (N): CB 36.700 36.700 36.707 -0.007 RESID 385 (N): H 8.210 8.210 8.601 -0.391 RESID 386 (I): N 122.070 122.070 121.671 0.399 RESID 386 (I): HA 4.190 4.190 4.194 -0.004 RESID 386 (I): C 176.090 176.090 174.495 1.595 RESID 386 (I): CA 60.610 60.610 59.299 1.311 RESID 386 (I): CB 38.710 38.710 39.137 -0.427 RESID 386 (I): H 9.080 9.080 7.520 1.560 RESID 387 (P): HA 4.240 4.240 4.595 -0.355 RESID 387 (P): C 177.890 177.890 176.020 1.870 RESID 387 (P): CA 63.040 63.040 62.039 1.001 RESID 387 (P): CB 31.800 31.800 32.767 -0.967 RESID 388 (Q): N 125.840 125.840 122.697 3.143 RESID 388 (Q): HA 4.170 4.170 4.031 0.139 RESID 388 (Q): C 176.820 176.820 177.983 -1.163 RESID 388 (Q): CA 57.640 57.640 57.136 0.504 RESID 388 (Q): CB 28.370 28.370 29.177 -0.807 RESID 388 (Q): H 8.820 8.820 8.463 0.357 RESID 389 (G): N 114.500 114.500 116.076 -1.576 RESID 389 (G): C 174.670 174.670 174.464 0.206 RESID 389 (G): CA 44.730 44.730 45.765 -1.035 RESID 389 (G): H 9.260 9.260 9.006 0.254 RESID 390 (T): N 117.920 117.920 118.369 -0.449 RESID 390 (T): HA 3.920 3.920 3.993 -0.073 RESID 390 (T): C 175.380 175.380 174.868 0.512 RESID 390 (T): CA 64.340 64.340 64.222 0.118 RESID 390 (T): CB 68.170 68.170 68.937 -0.767 RESID 390 (T): H 7.470 7.470 7.999 -0.529 RESID 391 (L): N 131.720 131.720 125.441 6.279 RESID 391 (L): HA 4.740 4.740 4.137 0.603 RESID 391 (L): C 179.070 179.070 178.313 0.757 RESID 391 (L): CA 54.390 54.390 51.905 2.485 RESID 391 (L): CB 42.440 42.440 41.967 0.473 RESID 391 (L): H 9.400 9.400 8.123 1.277 RESID 392 (K): N 125.440 125.440 121.281 4.159 RESID 392 (K): HA 3.480 3.480 3.887 -0.407 RESID 392 (K): C 178.260 178.260 177.839 0.421 RESID 392 (K): CA 61.180 61.180 59.322 1.857 RESID 392 (K): CB 31.820 31.820 31.875 -0.055 RESID 392 (K): H 9.920 9.920 8.398 1.522 RESID 393 (A): N 117.000 117.000 122.647 -5.647 RESID 393 (A): HA 3.950 3.950 4.032 -0.082 RESID 393 (A): C 180.330 180.330 179.347 0.983 RESID 393 (A): CA 55.160 55.160 55.398 -0.237 RESID 393 (A): CB 18.620 18.620 18.370 0.250 RESID 393 (A): H 8.710 8.710 8.463 0.247 RESID 394 (E): N 115.330 115.330 118.000 -2.670 RESID 394 (E): HA 3.950 3.950 4.093 -0.143 RESID 394 (E): C 179.170 179.170 179.149 0.021 RESID 394 (E): CA 58.790 58.790 58.619 0.171 RESID 394 (E): CB 29.900 29.900 28.967 0.933 RESID 394 (E): H 7.400 7.400 7.832 -0.432 RESID 395 (V): N 121.910 121.910 120.240 1.670 RESID 395 (V): HA 3.260 3.260 3.709 -0.449 RESID 395 (V): C 177.000 177.000 178.113 -1.113 RESID 395 (V): CA 66.450 66.450 66.532 -0.082 RESID 395 (V): CB 31.240 31.240 31.685 -0.445 RESID 395 (V): H 7.160 7.160 7.220 -0.060 RESID 396 (V): N 117.390 117.390 120.126 -2.736 RESID 396 (V): HA 3.450 3.450 3.788 -0.338 RESID 396 (V): C 177.000 177.000 178.044 -1.044 RESID 396 (V): CA 66.830 66.830 66.843 -0.013 RESID 396 (V): CB 31.910 31.910 31.829 0.080 RESID 396 (V): H 8.130 8.130 8.333 -0.203 RESID 397 (L): N 118.760 118.760 120.651 -1.891 RESID 397 (L): HA 3.850 3.850 3.960 -0.110 RESID 397 (L): C 178.230 178.230 178.754 -0.524 RESID 397 (L): CA 58.410 58.410 58.118 0.292 RESID 397 (L): CB 42.050 42.050 40.859 1.191 RESID 397 (L): H 7.840 7.840 8.556 -0.716 RESID 398 (A): N 118.670 118.670 121.559 -2.889 RESID 398 (A): HA 4.110 4.110 4.147 -0.037 RESID 398 (A): C 179.970 179.970 179.443 0.527 RESID 398 (A): CA 54.780 54.780 54.916 -0.136 RESID 398 (A): CB 18.810 18.810 18.837 -0.027 RESID 398 (A): H 7.060 7.060 7.751 -0.691 RESID 399 (V): N 117.170 117.170 115.711 1.459 RESID 399 (V): HA 3.380 3.380 3.966 -0.586 RESID 399 (V): C 179.020 179.020 178.687 0.333 RESID 399 (V): CA 64.910 64.910 65.529 -0.619 RESID 399 (V): CB 31.440 31.440 31.872 -0.432 RESID 399 (V): H 7.620 7.620 7.617 0.003 RESID 400 (R): N 124.050 124.050 121.006 3.044 RESID 400 (R): HA 4.220 4.220 3.854 0.366 RESID 400 (R): C 178.560 178.560 178.093 0.467 RESID 400 (R): CA 59.370 59.370 58.398 0.972 RESID 400 (R): CB 29.810 29.810 29.062 0.748 RESID 400 (R): H 8.900 8.900 8.844 0.056 RESID 401 (H): N 116.670 116.670 119.410 -2.740 RESID 401 (H): HA 4.390 4.390 4.240 0.150 RESID 401 (H): C 176.570 176.570 176.707 -0.137 RESID 401 (H): CA 58.440 58.440 58.401 0.038 RESID 401 (H): CB 30.380 30.380 29.413 0.967 RESID 401 (H): H 7.310 7.310 7.937 -0.627 RESID 402 (L): N 115.950 115.950 119.503 -3.553 RESID 402 (L): HA 4.020 4.020 4.017 0.003 RESID 402 (L): C 177.550 177.550 177.992 -0.442 RESID 402 (L): CA 56.500 56.500 56.868 -0.368 RESID 402 (L): CB 40.240 40.240 42.279 -2.039 RESID 402 (L): H 7.820 7.820 7.293 0.527 RESID 403 (G): N 101.040 101.040 101.797 -0.757 RESID 403 (G): C 173.610 173.610 173.194 0.416 RESID 403 (G): CA 45.590 45.590 45.154 0.436 RESID 403 (G): H 7.340 7.340 8.238 -0.898 RESID 404 (Y): N 119.000 119.000 118.798 0.202 RESID 404 (Y): HA 4.890 4.890 4.792 0.098 RESID 404 (Y): C 176.570 176.570 173.540 3.030 RESID 404 (Y): CA 57.070 57.070 57.128 -0.058 RESID 404 (Y): CB 41.190 41.190 42.277 -1.087 RESID 404 (Y): H 8.090 8.090 7.679 0.411 RESID 405 (E): N 124.770 124.770 121.513 3.257 RESID 405 (E): HA 4.190 4.190 4.128 0.062 RESID 405 (E): C 175.610 175.610 173.899 1.711 RESID 405 (E): CA 57.170 57.170 55.276 1.894 RESID 405 (E): CB 30.100 30.100 28.989 1.111 RESID 405 (E): H 9.620 9.620 8.617 1.003 RESID 406 (F): N 115.610 115.610 119.901 -4.291 RESID 406 (F): HA 5.060 5.060 4.431 0.629 RESID 406 (F): C 172.750 172.750 174.075 -1.325 RESID 406 (F): CA 55.920 55.920 55.390 0.530 RESID 406 (F): CB 40.620 40.620 39.908 0.712 RESID 406 (F): H 7.450 7.450 6.523 0.927 RESID 407 (Y): N 118.900 118.900 120.185 -1.285 RESID 407 (Y): HA 4.380 4.380 4.506 -0.126 RESID 407 (Y): C 174.700 174.700 175.907 -1.207 RESID 407 (Y): CA 56.500 56.500 58.359 -1.859 RESID 407 (Y): CB 40.810 40.810 37.148 3.662 RESID 407 (Y): H 8.730 8.730 7.573 1.157 RESID 408 (C): HA 5.350 5.350 4.931 0.419 RESID 408 (C): C 172.630 172.630 173.476 -0.846 RESID 408 (C): CA 56.430 56.430 56.957 -0.527 RESID 408 (C): CB 30.000 30.000 31.493 -1.493 RESID 409 (D): N 129.290 129.290 123.633 5.657 RESID 409 (D): HA 5.240 5.240 5.080 0.160 RESID 409 (D): C 173.840 173.840 174.692 -0.852 RESID 409 (D): CA 53.910 53.910 53.573 0.337 RESID 409 (D): CB 44.920 44.920 45.273 -0.353 RESID 409 (D): H 9.020 9.020 9.207 -0.187 RESID 410 (Y): N 122.830 122.830 122.127 0.703 RESID 410 (Y): HA 4.800 4.800 4.744 0.056 RESID 410 (Y): C 172.800 172.800 173.954 -1.154 RESID 410 (Y): CA 57.170 57.170 56.961 0.209 RESID 410 (Y): CB 42.630 42.630 39.634 2.996 RESID 410 (Y): H 8.500 8.500 8.694 -0.194 RESID 411 (I): N 128.910 128.910 125.993 2.917 RESID 411 (I): HA 3.860 3.860 4.045 -0.185 RESID 411 (I): C 173.280 173.280 174.563 -1.283 RESID 411 (I): CA 60.510 60.510 59.443 1.067 RESID 411 (I): CB 37.270 37.270 40.431 -3.161 RESID 411 (I): H 7.880 7.880 7.961 -0.081 RESID 412 (D): N 125.340 125.340 125.243 0.097 RESID 412 (D): HA 4.490 4.490 4.670 -0.180 RESID 412 (D): C 176.670 176.670 175.647 1.023 RESID 412 (D): CA 52.670 52.670 52.523 0.147 RESID 412 (D): CB 42.240 42.240 41.539 0.701 RESID 412 (D): H 7.770 7.770 8.129 -0.359 RESID 413 (E): N 119.050 119.050 120.479 -1.429 RESID 413 (E): HA 4.180 4.180 4.082 0.098 RESID 413 (E): C 176.590 176.590 176.109 0.481 RESID 413 (E): CA 57.360 57.360 56.986 0.374 RESID 413 (E): CB 30.000 30.000 29.345 0.655 RESID 413 (E): H 8.430 8.430 8.610 -0.180 RESID 414 (N): N 118.870 118.870 124.134 -5.264 RESID 414 (N): HA 4.710 4.710 4.481 0.229 RESID 414 (N): C 176.010 176.010 176.439 -0.429 RESID 414 (N): CA 53.820 53.820 55.272 -1.452 RESID 414 (N): CB 39.090 39.090 38.809 0.281 RESID 414 (N): H 8.540 8.540 8.617 -0.077 RESID 415 (S): N 116.160 116.160 114.894 1.266 RESID 415 (S): HA 4.380 4.380 4.264 0.116 RESID 415 (S): C 174.540 174.540 174.411 0.129 RESID 415 (S): CA 59.370 59.370 60.432 -1.062 RESID 415 (S): CB 63.580 63.580 63.611 -0.031 RESID 415 (S): H 8.100 8.100 8.190 -0.090 RESID 416 (N): N 120.250 120.250 121.399 -1.149 RESID 416 (N): HA 4.460 4.460 4.588 -0.128 RESID 416 (N): C 179.190 179.190 174.999 4.191 RESID 416 (N): CA 53.530 53.530 53.789 -0.259 RESID 416 (N): CB 38.510 38.510 36.517 1.992 RESID 416 (N): H 8.290 8.290 8.596 -0.306 RESID 417 (Q): N 119.880 119.880 119.888 -0.008 RESID 417 (Q): C 176.110 176.110 175.712 0.398 RESID 417 (Q): CA 55.920 55.920 55.426 0.493 RESID 417 (Q): CB 29.240 29.240 30.604 -1.364 RESID 417 (Q): H 8.120 8.120 8.103 0.017 RESID 418 (I): N 120.870 120.870 118.823 2.047 RESID 418 (I): C 176.090 176.090 173.842 2.248 RESID 418 (I): CA 61.660 61.660 59.442 2.218 RESID 418 (I): CB 38.510 38.510 41.656 -3.146 RESID 418 (I): H 7.990 7.990 7.925 0.065 RESID 419 (N): N 122.310 122.310 122.811 -0.501 RESID 419 (N): HA 4.700 4.700 4.908 -0.208 RESID 419 (N): C 175.480 175.480 175.292 0.188 RESID 419 (N): CA 53.150 53.150 52.775 0.375 RESID 419 (N): CB 38.710 38.710 39.081 -0.371 RESID 419 (N): H 8.420 8.420 8.260 0.160 RESID 444 (L): N 121.140 121.140 119.551 1.589 RESID 444 (L): HA 4.260 4.260 4.568 -0.308 RESID 444 (L): C 177.220 177.220 175.888 1.332 RESID 444 (L): CA 55.540 55.540 55.719 -0.180 RESID 444 (L): CB 42.150 42.150 40.841 1.309 RESID 444 (L): H 7.910 7.910 8.296 -0.386 RESID 445 (I): N 120.760 120.760 124.704 -3.944 RESID 445 (I): HA 4.110 4.110 4.342 -0.232 RESID 445 (I): C 176.160 176.160 172.749 3.411 RESID 445 (I): CA 61.180 61.180 60.585 0.595 RESID 445 (I): CB 38.420 38.420 41.392 -2.973 RESID 445 (I): H 7.910 7.910 8.029 -0.119 RESID 446 (Q): N 123.860 123.860 126.048 -2.188 RESID 446 (Q): HA 4.270 4.270 4.238 0.032 RESID 446 (Q): C 175.830 175.830 174.426 1.404 RESID 446 (Q): CA 55.830 55.830 54.550 1.280 RESID 446 (Q): CB 29.330 29.330 30.746 -1.416 RESID 446 (Q): H 8.310 8.310 8.053 0.257 RESID 447 (Q): N 121.390 121.390 126.428 -5.038 RESID 447 (Q): HA 4.220 4.220 4.375 -0.155 RESID 447 (Q): C 175.620 175.620 176.970 -1.350 RESID 447 (Q): CA 56.110 56.110 56.343 -0.233 RESID 447 (Q): CB 29.620 29.620 28.982 0.638 RESID 447 (Q): H 8.370 8.370 8.808 -0.438 RESID 448 (D): N 120.410 120.410 119.842 0.568 RESID 448 (D): HA 4.490 4.490 4.457 0.033 RESID 448 (D): C 175.910 175.910 177.130 -1.220 RESID 448 (D): CA 54.390 54.390 56.732 -2.342 RESID 448 (D): CB 41.100 41.100 40.833 0.267 RESID 448 (D): H 8.250 8.250 8.503 -0.253 RESID 449 (Q): N 118.730 118.730 116.751 1.979 RESID 449 (Q): HA 4.140 4.140 4.429 -0.289 RESID 449 (Q): C 175.300 175.300 174.342 0.958 RESID 449 (Q): CA 55.910 55.910 54.624 1.286 RESID 449 (Q): CB 29.000 29.000 28.674 0.326 RESID 449 (Q): H 8.180 8.180 8.018 0.162 RESID 450 (H): N 120.250 120.250 120.850 -0.600 RESID 450 (H): HA 4.060 4.060 4.609 -0.549 RESID 450 (H): C 172.940 172.940 173.663 -0.723 RESID 450 (H): CA 54.030 54.030 55.101 -1.071 RESID 450 (H): CB 29.590 29.590 30.321 -0.731 RESID 450 (H): H 7.990 7.990 7.957 0.033 RESID 451 (P): HA 4.380 4.380 4.398 -0.018 RESID 451 (P): C 176.340 176.340 175.897 0.443 RESID 451 (P): CA 63.250 63.250 63.139 0.111 RESID 451 (P): CB 32.190 32.190 32.477 -0.287 RESID 452 (Q): N 120.050 120.050 119.768 0.282 RESID 452 (Q): HA 4.560 4.560 4.291 0.269 RESID 452 (Q): C 177.270 177.270 175.089 2.181 RESID 452 (Q): CA 54.330 54.330 54.678 -0.347 RESID 452 (Q): CB 30.580 30.580 29.766 0.814 RESID 452 (Q): H 8.830 8.830 8.289 0.541 RESID 453 (L): N 123.880 123.880 118.144 5.736 RESID 453 (L): HA 3.460 3.460 4.126 -0.666 RESID 453 (L): C 178.170 178.170 178.435 -0.265 RESID 453 (L): CA 57.400 57.400 57.288 0.112 RESID 453 (L): CB 40.780 40.780 41.345 -0.565 RESID 453 (L): H 8.570 8.570 8.255 0.315 RESID 454 (N): N 113.340 113.340 116.562 -3.222 RESID 454 (N): HA 4.490 4.490 4.476 0.014 RESID 454 (N): C 175.180 175.180 175.026 0.154 RESID 454 (N): CA 54.530 54.530 53.608 0.922 RESID 454 (N): CB 37.310 37.310 37.469 -0.159 RESID 454 (N): H 8.250 8.250 8.273 -0.023 RESID 455 (D): N 116.700 116.700 120.095 -3.395 RESID 455 (D): HA 4.500 4.500 4.683 -0.183 RESID 455 (D): C 176.370 176.370 176.172 0.198 RESID 455 (D): CA 55.820 55.820 54.209 1.611 RESID 455 (D): CB 41.070 41.070 42.522 -1.452 RESID 455 (D): H 7.540 7.540 8.535 -0.995 RESID 456 (L): N 118.870 118.870 119.149 -0.279 RESID 456 (L): HA 4.290 4.290 4.597 -0.307 RESID 456 (L): C 176.110 176.110 176.954 -0.844 RESID 456 (L): CA 55.720 55.720 54.673 1.047 RESID 456 (L): CB 43.550 43.550 41.800 1.750 RESID 456 (L): H 7.540 7.540 8.245 -0.705 RESID 457 (L): N 119.550 119.550 120.523 -0.973 RESID 457 (L): HA 4.470 4.470 4.604 -0.134 RESID 457 (L): C 175.030 175.030 175.406 -0.376 RESID 457 (L): CA 53.140 53.140 54.087 -0.947 RESID 457 (L): CB 44.540 44.540 44.430 0.110 RESID 457 (L): H 7.770 7.770 7.994 -0.224 RESID 458 (K): N 119.380 119.380 121.055 -1.675 RESID 458 (K): HA 4.350 4.350 4.527 -0.177 RESID 458 (K): C 175.560 175.560 176.113 -0.553 RESID 458 (K): CA 53.240 53.240 55.124 -1.884 RESID 458 (K): CB 33.850 33.850 33.270 0.580 RESID 458 (K): H 7.330 7.330 8.362 -1.032 RESID 459 (E): N 118.410 118.410 123.700 -5.290 RESID 459 (E): HA 3.930 3.930 4.173 -0.243 RESID 459 (E): C 178.260 178.260 176.868 1.392 RESID 459 (E): CA 57.790 57.790 57.369 0.421 RESID 459 (E): CB 29.400 29.400 29.466 -0.066 RESID 459 (E): H 8.240 8.240 8.568 -0.328 RESID 460 (G): N 112.360 112.360 108.752 3.608 RESID 460 (G): C 173.170 173.170 172.643 0.527 RESID 460 (G): CA 46.320 46.320 44.717 1.603 RESID 460 (G): H 9.010 9.010 8.604 0.406 RESID 461 (Q): N 114.220 114.220 115.618 -1.398 RESID 461 (Q): HA 5.720 5.720 4.903 0.817 RESID 461 (Q): C 174.610 174.610 173.470 1.140 RESID 461 (Q): CA 53.140 53.140 54.297 -1.157 RESID 461 (Q): CB 31.570 31.570 32.081 -0.511 RESID 461 (Q): H 7.480 7.480 7.819 -0.339 RESID 462 (A): N 121.530 121.530 122.001 -0.471 RESID 462 (A): HA 5.500 5.500 4.820 0.680 RESID 462 (A): C 175.350 175.350 175.064 0.286 RESID 462 (A): CA 50.180 50.180 50.727 -0.547 RESID 462 (A): CB 23.760 23.760 22.565 1.195 RESID 462 (A): H 9.290 9.290 8.709 0.581 RESID 463 (M): N 121.620 121.620 121.160 0.460 RESID 463 (M): HA 5.030 5.030 5.281 -0.251 RESID 463 (M): C 174.100 174.100 174.493 -0.393 RESID 463 (M): CA 53.640 53.640 53.162 0.478 RESID 463 (M): CB 35.530 35.530 36.539 -1.009 RESID 463 (M): H 8.930 8.930 9.144 -0.214 RESID 464 (I): N 128.440 128.440 124.463 3.977 RESID 464 (I): HA 4.730 4.730 4.475 0.255 RESID 464 (I): C 173.160 173.160 172.341 0.819 RESID 464 (I): CA 57.300 57.300 59.329 -2.029 RESID 464 (I): CB 36.520 36.520 41.119 -4.599 RESID 464 (I): H 8.950 8.950 8.309 0.641 RESID 465 (R): N 125.870 125.870 129.086 -3.216 RESID 465 (R): HA 5.040 5.040 5.341 -0.301 RESID 465 (R): C 175.820 175.820 174.875 0.945 RESID 465 (R): CA 54.030 54.030 53.800 0.230 RESID 465 (R): CB 34.340 34.340 34.001 0.339 RESID 465 (R): H 8.650 8.650 8.945 -0.295 RESID 466 (F): N 125.750 125.750 123.552 2.198 RESID 466 (F): HA 4.810 4.810 4.723 0.087 RESID 466 (F): C 175.730 175.730 176.104 -0.374 RESID 466 (F): CA 58.780 58.780 57.340 1.440 RESID 466 (F): CB 39.880 39.880 40.436 -0.556 RESID 466 (F): H 9.030 9.030 8.880 0.150 RESID 467 (Q): N 117.830 117.830 116.891 0.939 RESID 467 (Q): HA 4.160 4.160 4.369 -0.209 RESID 467 (Q): C 176.420 176.420 175.702 0.718 RESID 467 (Q): CA 58.560 58.560 57.251 1.309 RESID 467 (Q): CB 29.850 29.850 29.578 0.272 RESID 467 (Q): H 10.380 10.380 8.867 1.513 RESID 468 (N): N 107.540 107.540 115.399 -7.859 RESID 468 (N): HA 4.720 4.720 4.872 -0.152 RESID 468 (N): C 175.230 175.230 174.604 0.626 RESID 468 (N): CA 52.650 52.650 52.097 0.553 RESID 468 (N): CB 39.880 39.880 41.281 -1.401 RESID 468 (N): H 7.640 7.640 7.937 -0.297 RESID 469 (S): N 115.180 115.180 116.910 -1.730 RESID 469 (S): HA 4.420 4.420 4.171 0.249 RESID 469 (S): C 176.800 176.800 175.676 1.124 RESID 469 (S): CA 60.070 60.070 61.462 -1.392 RESID 469 (S): CB 63.240 63.240 63.290 -0.050 RESID 469 (S): H 8.950 8.950 8.798 0.152 RESID 470 (D): N 123.980 123.980 122.501 1.479 RESID 470 (D): HA 4.360 4.360 4.230 0.130 RESID 470 (D): C 178.580 178.580 178.068 0.512 RESID 470 (D): CA 57.400 57.400 57.709 -0.309 RESID 470 (D): CB 40.180 40.180 39.965 0.215 RESID 470 (D): H 8.100 8.100 8.863 -0.763 RESID 471 (E): N 118.670 118.670 120.424 -1.754 RESID 471 (E): HA 3.350 3.350 3.574 -0.224 RESID 471 (E): C 176.700 176.700 178.290 -1.590 RESID 471 (E): CA 59.540 59.540 59.105 0.435 RESID 471 (E): CB 28.190 28.190 28.711 -0.521 RESID 471 (E): H 8.060 8.060 8.225 -0.165 RESID 472 (Q): N 119.700 119.700 118.923 0.777 RESID 472 (Q): HA 4.470 4.470 2.168 2.302 RESID 472 (Q): C 177.220 177.220 177.845 -0.625 RESID 472 (Q): CA 60.470 60.470 57.895 2.575 RESID 472 (Q): CB 27.220 27.220 27.595 -0.375 RESID 472 (Q): H 7.290 7.290 7.362 -0.072 RESID 473 (R): N 117.140 117.140 119.198 -2.058 RESID 473 (R): HA 3.680 3.680 3.797 -0.117 RESID 473 (R): C 180.000 180.000 178.605 1.395 RESID 473 (R): CA 59.480 59.480 58.947 0.533 RESID 473 (R): CB 29.790 29.790 29.825 -0.035 RESID 473 (R): H 7.530 7.530 7.913 -0.383 RESID 474 (L): N 120.880 120.880 119.927 0.953 RESID 474 (L): HA 3.850 3.850 3.988 -0.138 RESID 474 (L): C 179.900 179.900 179.320 0.580 RESID 474 (L): CA 57.500 57.500 58.784 -1.284 RESID 474 (L): CB 40.780 40.780 41.855 -1.075 RESID 474 (L): H 7.610 7.610 8.264 -0.654 RESID 475 (A): N 123.820 123.820 120.173 3.647 RESID 475 (A): HA 3.830 3.830 4.243 -0.413 RESID 475 (A): C 179.610 179.610 179.644 -0.034 RESID 475 (A): CA 55.820 55.820 55.099 0.721 RESID 475 (A): CB 18.610 18.610 18.381 0.229 RESID 475 (A): H 8.100 8.100 8.136 -0.036 RESID 476 (I): N 115.850 115.850 120.653 -4.803 RESID 476 (I): HA 3.510 3.510 3.639 -0.129 RESID 476 (I): C 177.940 177.940 177.177 0.763 RESID 476 (I): CA 64.420 64.420 65.210 -0.790 RESID 476 (I): CB 37.010 37.010 38.101 -1.091 RESID 476 (I): H 7.800 7.800 8.036 -0.236 RESID 477 (Q): N 118.010 118.010 119.236 -1.226 RESID 477 (Q): HA 3.880 3.880 3.848 0.032 RESID 477 (Q): C 178.710 178.710 177.865 0.845 RESID 477 (Q): CA 58.880 58.880 59.159 -0.279 RESID 477 (Q): CB 28.310 28.310 28.491 -0.181 RESID 477 (Q): H 7.740 7.740 8.438 -0.698 RESID 478 (K): N 118.840 118.840 118.932 -0.092 RESID 478 (K): HA 3.850 3.850 4.151 -0.301 RESID 478 (K): C 177.450 177.450 179.449 -1.999 RESID 478 (K): CA 58.390 58.390 59.086 -0.696 RESID 478 (K): CB 32.270 32.270 32.554 -0.284 RESID 478 (K): H 7.770 7.770 7.539 0.231 RESID 479 (L): N 116.700 116.700 120.236 -3.536 RESID 479 (L): HA 4.460 4.460 3.994 0.466 RESID 479 (L): C 175.930 175.930 178.688 -2.758 RESID 479 (L): CA 58.590 58.590 57.528 1.062 RESID 479 (L): CB 39.390 39.390 41.802 -2.412 RESID 479 (L): H 7.440 7.440 7.685 -0.245 RESID 480 (L): C 173.840 173.840 177.566 -3.726 RESID 480 (L): CA 61.390 61.390 56.357 5.033 RESID 480 (L): CB 38.440 38.440 42.207 -3.767 RESID 481 (N): N 122.370 122.370 115.660 6.710 RESID 481 (N): C 177.050 177.050 175.717 1.333 RESID 481 (N): CA 53.190 53.190 56.077 -2.887 RESID 481 (N): CB 38.700 38.700 37.147 1.553 RESID 481 (N): H 8.470 8.470 8.475 -0.005 RESID 485 (N): HA 4.670 4.670 4.494 0.176 RESID 485 (N): CA 53.440 53.440 53.723 -0.283 RESID 485 (N): CB 38.640 38.640 38.741 -0.101 RESID 486 (K): N 120.240 120.240 120.573 -0.333 RESID 486 (K): HA 4.260 4.260 4.514 -0.254 RESID 486 (K): C 176.130 176.130 176.125 0.005 RESID 486 (K): CA 56.120 56.120 55.600 0.520 RESID 486 (K): CB 29.270 29.270 33.720 -4.450 RESID 486 (K): H 8.170 8.170 8.331 -0.161 RESID 487 (L): N 121.280 121.280 121.301 -0.021 RESID 487 (L): HA 4.050 4.050 4.346 -0.296 RESID 487 (L): C 176.060 176.060 176.566 -0.506 RESID 487 (L): CA 61.460 61.460 55.613 5.847 RESID 487 (L): CB 38.500 38.500 42.080 -3.580 RESID 487 (L): H 8.040 8.040 8.559 -0.519 RESID 488 (Q): N 123.190 123.190 120.580 2.610 RESID 488 (Q): HA 5.170 5.170 4.773 0.397 RESID 488 (Q): C 172.170 172.170 174.504 -2.334 RESID 488 (Q): CA 54.070 54.070 54.382 -0.312 RESID 488 (Q): CB 33.270 33.270 32.195 1.075 RESID 488 (Q): H 8.110 8.110 8.237 -0.127 RESID 489 (I): N 116.500 116.500 121.312 -4.812 RESID 489 (I): HA 4.470 4.470 4.557 -0.087 RESID 489 (I): C 171.910 171.910 173.352 -1.442 RESID 489 (I): CA 59.580 59.580 59.989 -0.409 RESID 489 (I): CB 42.660 42.660 43.009 -0.349 RESID 489 (I): H 8.620 8.620 8.683 -0.063 RESID 490 (E): N 128.900 128.900 129.000 -0.100 RESID 490 (E): HA 4.900 4.900 5.202 -0.302 RESID 490 (E): C 175.760 175.760 175.611 0.149 RESID 490 (E): CA 55.220 55.220 55.161 0.059 RESID 490 (E): CB 30.780 30.780 30.673 0.107 RESID 490 (E): H 8.470 8.470 8.514 -0.044 RESID 491 (I): N 126.060 126.060 122.151 3.909 RESID 491 (I): HA 4.010 4.010 4.545 -0.535 RESID 491 (I): C 174.900 174.900 175.853 -0.953 RESID 491 (I): CA 60.960 60.960 59.733 1.227 RESID 491 (I): CB 40.680 40.680 40.642 0.038 RESID 491 (I): H 8.800 8.800 8.996 -0.196 RESID 492 (R): N 126.620 126.620 128.322 -1.702 RESID 492 (R): HA 3.740 3.740 4.016 -0.276 RESID 492 (R): C 176.470 176.470 175.875 0.595 RESID 492 (R): CA 57.100 57.100 56.916 0.184 RESID 492 (R): CB 29.100 29.100 28.650 0.450 RESID 492 (R): H 9.060 9.060 9.222 -0.162 RESID 493 (G): N 103.390 103.390 104.688 -1.298 RESID 493 (G): C 173.460 173.460 173.749 -0.289 RESID 493 (G): CA 45.620 45.620 45.142 0.478 RESID 493 (G): H 8.620 8.620 8.717 -0.097 RESID 494 (Q): N 120.430 120.430 117.766 2.664 RESID 494 (Q): HA 4.580 4.580 4.637 -0.057 RESID 494 (Q): C 174.240 174.240 174.426 -0.186 RESID 494 (Q): CA 53.390 53.390 53.900 -0.510 RESID 494 (Q): CB 31.020 31.020 32.116 -1.096 RESID 494 (Q): H 7.890 7.890 7.814 0.076 RESID 495 (I): N 124.090 124.090 122.069 2.021 RESID 495 (I): HA 3.940 3.940 4.141 -0.201 RESID 495 (I): C 176.390 176.390 176.035 0.355 RESID 495 (I): CA 61.260 61.260 61.870 -0.610 RESID 495 (I): CB 36.420 36.420 37.610 -1.190 RESID 495 (I): H 8.620 8.620 8.358 0.262 RESID 496 (C): N 129.840 129.840 127.830 2.010 RESID 496 (C): HA 4.580 4.580 4.768 -0.188 RESID 496 (C): C 173.630 173.630 172.930 0.700 RESID 496 (C): CA 58.170 58.170 57.309 0.861 RESID 496 (C): CB 28.580 28.580 31.886 -3.306 RESID 496 (C): H 9.150 9.150 9.246 -0.096 RESID 497 (D): N 122.830 122.830 121.213 1.617 RESID 497 (D): HA 4.770 4.770 4.946 -0.176 RESID 497 (D): C 173.690 173.690 174.523 -0.833 RESID 497 (D): CA 55.620 55.620 53.623 1.997 RESID 497 (D): CB 42.460 42.460 43.910 -1.450 RESID 497 (D): H 7.520 7.520 8.307 -0.787 RESID 498 (V): N 118.890 118.890 122.091 -3.201 RESID 498 (V): HA 4.680 4.680 4.620 0.060 RESID 498 (V): C 174.020 174.020 174.147 -0.127 RESID 498 (V): CA 60.520 60.520 59.720 0.800 RESID 498 (V): CB 33.660 33.660 35.217 -1.557 RESID 498 (V): H 7.550 7.550 7.746 -0.196 RESID 499 (I): N 127.760 127.760 127.064 0.696 RESID 499 (I): HA 4.300 4.300 4.457 -0.157 RESID 499 (I): C 175.520 175.520 175.325 0.195 RESID 499 (I): CA 59.640 59.640 60.281 -0.641 RESID 499 (I): CB 39.230 39.230 40.291 -1.061 RESID 499 (I): H 9.460 9.460 9.121 0.339 RESID 500 (S): N 119.210 119.210 121.047 -1.837 RESID 500 (S): HA 4.570 4.570 4.484 0.086 RESID 500 (S): C 173.560 173.560 173.741 -0.181 RESID 500 (S): CA 58.390 58.390 57.804 0.586 RESID 500 (S): CB 64.520 64.520 63.298 1.222 RESID 500 (S): H 8.700 8.700 8.795 -0.095 RESID 501 (T): N 117.710 117.710 117.611 0.099 RESID 501 (T): HA 4.470 4.470 4.500 -0.030 RESID 501 (T): C 173.060 173.060 172.730 0.330 RESID 501 (T): CA 60.270 60.270 62.054 -1.784 RESID 501 (T): CB 69.370 69.370 70.693 -1.323 RESID 501 (T): H 7.330 7.330 7.708 -0.378 RESID 502 (I): N 127.790 127.790 127.810 -0.020 RESID 502 (I): HA 4.300 4.300 4.422 -0.122 RESID 502 (I): C 173.920 173.920 173.773 0.147 RESID 502 (I): CA 56.710 56.710 57.393 -0.683 RESID 502 (I): CB 37.410 37.410 40.007 -2.597 RESID 502 (I): H 8.460 8.460 8.430 0.030 RESID 503 (P): HA 4.540 4.540 4.409 0.131 RESID 503 (P): C 177.110 177.110 177.664 -0.554 RESID 503 (P): CA 63.140 63.140 62.434 0.706 RESID 503 (P): CB 33.060 33.060 32.579 0.481 RESID 504 (E): N 123.010 123.010 121.667 1.343 RESID 504 (E): HA 4.090 4.090 3.968 0.122 RESID 504 (E): C 178.540 178.540 178.419 0.121 RESID 504 (E): CA 60.270 60.270 60.426 -0.156 RESID 504 (E): CB 29.990 29.990 29.491 0.499 RESID 504 (E): H 8.820 8.820 8.851 -0.031 RESID 505 (D): N 117.450 117.450 118.387 -0.937 RESID 505 (D): HA 4.310 4.310 4.342 -0.032 RESID 505 (D): C 177.890 177.890 179.068 -1.178 RESID 505 (D): CA 57.100 57.100 57.657 -0.557 RESID 505 (D): CB 39.390 39.390 40.182 -0.792 RESID 505 (D): H 8.920 8.920 8.682 0.238 RESID 506 (E): N 121.960 121.960 119.066 2.894 RESID 506 (E): HA 4.040 4.040 4.199 -0.159 RESID 506 (E): C 178.590 178.590 178.619 -0.029 RESID 506 (E): CA 59.080 59.080 58.998 0.082 RESID 506 (E): CB 29.690 29.690 29.646 0.044 RESID 506 (E): H 7.140 7.140 7.537 -0.397 RESID 507 (E): N 120.960 120.960 121.345 -0.385 RESID 507 (E): HA 3.770 3.770 3.997 -0.227 RESID 507 (E): C 177.900 177.900 178.693 -0.793 RESID 507 (E): CA 60.370 60.370 60.180 0.190 RESID 507 (E): CB 29.990 29.990 29.494 0.496 RESID 507 (E): H 8.480 8.480 8.722 -0.242 RESID 508 (K): N 118.640 118.640 118.344 0.296 RESID 508 (K): HA 4.080 4.080 4.070 0.010 RESID 508 (K): C 179.300 179.300 179.314 -0.014 RESID 508 (K): CA 60.170 60.170 59.651 0.519 RESID 508 (K): CB 32.170 32.170 31.662 0.508 RESID 508 (K): H 8.300 8.300 8.511 -0.211 RESID 509 (N): N 117.400 117.400 119.080 -1.680 RESID 509 (N): HA 4.530 4.530 4.492 0.038 RESID 509 (N): C 177.830 177.830 177.848 -0.018 RESID 509 (N): CA 55.820 55.820 56.161 -0.341 RESID 509 (N): CB 37.810 37.810 38.883 -1.073 RESID 509 (N): H 8.100 8.100 7.668 0.432 RESID 510 (Y): N 122.870 122.870 122.087 0.783 RESID 510 (Y): HA 4.080 4.080 4.394 -0.314 RESID 510 (Y): C 177.060 177.060 177.594 -0.534 RESID 510 (Y): CA 62.250 62.250 62.056 0.194 RESID 510 (Y): CB 37.610 37.610 38.540 -0.930 RESID 510 (Y): H 8.530 8.530 8.622 -0.092 RESID 511 (W): N 118.790 118.790 119.798 -1.008 RESID 511 (W): HA 4.130 4.130 4.018 0.112 RESID 511 (W): C 178.810 178.810 178.905 -0.095 RESID 511 (W): CA 60.960 60.960 61.605 -0.645 RESID 511 (W): CB 28.760 28.760 29.166 -0.406 RESID 511 (W): H 8.400 8.400 9.073 -0.673 RESID 512 (N): N 118.220 118.220 117.029 1.191 RESID 512 (N): HA 4.510 4.510 4.310 0.200 RESID 512 (N): C 176.820 176.820 177.715 -0.895 RESID 512 (N): CA 56.040 56.040 56.603 -0.563 RESID 512 (N): CB 38.300 38.300 38.662 -0.362 RESID 512 (N): H 8.200 8.200 8.143 0.057 RESID 513 (Y): N 121.380 121.380 121.573 -0.193 RESID 513 (Y): HA 4.120 4.120 4.168 -0.048 RESID 513 (Y): C 177.060 177.060 177.735 -0.675 RESID 513 (Y): CA 60.800 60.800 60.876 -0.076 RESID 513 (Y): CB 37.610 37.610 38.200 -0.590 RESID 513 (Y): H 7.740 7.740 8.157 -0.417 RESID 514 (I): N 116.890 116.890 115.482 1.408 RESID 514 (I): HA 3.140 3.140 3.011 0.129 RESID 514 (I): C 178.210 178.210 177.889 0.321 RESID 514 (I): CA 62.740 62.740 64.409 -1.669 RESID 514 (I): CB 36.580 36.580 36.637 -0.057 RESID 514 (I): H 7.750 7.750 8.420 -0.670 RESID 515 (K): N 118.990 118.990 119.831 -0.841 RESID 515 (K): HA 3.830 3.830 3.955 -0.125 RESID 515 (K): C 177.480 177.480 178.709 -1.229 RESID 515 (K): CA 58.380 58.380 58.777 -0.397 RESID 515 (K): CB 32.270 32.270 32.294 -0.024 RESID 515 (K): H 7.720 7.720 8.034 -0.314 RESID 516 (F): N 116.320 116.320 120.308 -3.988 RESID 516 (F): HA 4.410 4.410 4.391 0.019 RESID 516 (F): C 175.710 175.710 176.649 -0.939 RESID 516 (F): CA 58.450 58.450 59.797 -1.347 RESID 516 (F): CB 39.290 39.290 40.124 -0.834 RESID 516 (F): H 7.370 7.370 8.080 -0.710 RESID 517 (K): N 121.590 121.590 118.015 3.575 RESID 517 (K): HA 3.990 3.990 4.002 -0.012 RESID 517 (K): C 176.030 176.030 177.427 -1.397 RESID 517 (K): CA 56.410 56.410 58.195 -1.785 RESID 517 (K): CB 32.120 32.120 32.905 -0.785 RESID 517 (K): H 7.470 7.470 8.243 -0.773 RESID 518 (K): N 122.980 122.980 119.883 3.097 RESID 518 (K): HA 4.160 4.160 4.186 -0.026 RESID 518 (K): C 175.510 175.510 175.959 -0.449 RESID 518 (K): CA 56.210 56.210 55.931 0.279 RESID 518 (K): CB 32.760 32.760 34.223 -1.463 RESID 518 (K): H 8.160 8.160 8.081 0.079 N HA C CA CB H RESID 370 (S): 0.946 -0.520 -0.259 0.296 -0.810 -0.049 RESID 371 (I): 0.997 0.081 -0.224 -0.999 0.568 -0.527 RESID 372 (D): 3.743 -0.327 1.411 1.041 -0.761 0.175 RESID 373 (V): 1.047 -0.284 0.575 0.454 -1.449 -0.329 RESID 374 (E): -0.305 -0.570 0.182 0.434 -1.854 -0.024 RESID 375 (I): 5.205 -1.751 -0.267 1.324 -0.678 -0.329 RESID 376 (K): 4.484 -0.227 -0.795 -1.422 0.412 -2.215 RESID 377 (Q): 1.076 0.044 -0.726 -0.897 0.903 -0.216 RESID 378 (N): -1.306 0.300 -3.034 -0.102 -0.036 1.033 RESID 379 (C): -6.771 0.445 0.545 1.011 4.341 0.095 RESID 380 (L): -0.627 0.461 3.840 0.726 -1.533 0.658 RESID 381 (I): -5.872 -0.101 -1.000 1.755 -0.428 0.613 RESID 382 (K): -0.123 0.522 0.245 -0.333 0.847 0.297 RESID 383 (I): 2.232 -0.112 1.849 0.511 -1.534 0.821 RESID 384 (I): -3.831 0.135 -1.517 1.087 0.159 -0.183 RESID 385 (N): -2.526 -0.101 1.007 0.284 -0.007 -0.391 RESID 386 (I): 0.399 -0.004 1.595 1.311 -0.427 1.560 RESID 387 (P): ----- -0.355 1.870 1.001 -0.967 ----- RESID 388 (Q): 3.143 0.139 -1.163 0.504 -0.807 0.357 RESID 389 (G): -1.576 ----- 0.206 -1.035 ----- 0.254 RESID 390 (T): -0.449 -0.073 0.512 0.118 -0.767 -0.529 RESID 391 (L): 6.279 0.603 0.757 2.485 0.473 1.277 RESID 392 (K): 4.159 -0.407 0.421 1.857 -0.055 1.522 RESID 393 (A): -5.647 -0.082 0.983 -0.237 0.250 0.247 RESID 394 (E): -2.670 -0.143 0.021 0.171 0.933 -0.432 RESID 395 (V): 1.670 -0.449 -1.113 -0.082 -0.445 -0.060 RESID 396 (V): -2.736 -0.338 -1.044 -0.013 0.080 -0.203 RESID 397 (L): -1.891 -0.110 -0.524 0.292 1.191 -0.716 RESID 398 (A): -2.889 -0.037 0.527 -0.136 -0.027 -0.691 RESID 399 (V): 1.459 -0.586 0.333 -0.619 -0.432 0.003 RESID 400 (R): 3.044 0.366 0.467 0.972 0.748 0.056 RESID 401 (H): -2.740 0.150 -0.137 0.038 0.967 -0.627 RESID 402 (L): -3.553 0.003 -0.442 -0.368 -2.039 0.527 RESID 403 (G): -0.757 ----- 0.416 0.436 ----- -0.898 RESID 404 (Y): 0.202 0.098 3.030 -0.058 -1.087 0.411 RESID 405 (E): 3.257 0.062 1.711 1.894 1.111 1.003 RESID 406 (F): -4.291 0.629 -1.325 0.530 0.712 0.927 RESID 407 (Y): -1.285 -0.126 -1.207 -1.859 3.662 1.157 RESID 408 (C): ----- 0.419 -0.846 -0.527 -1.493 ----- RESID 409 (D): 5.657 0.160 -0.852 0.337 -0.353 -0.187 RESID 410 (Y): 0.703 0.056 -1.154 0.209 2.996 -0.194 RESID 411 (I): 2.917 -0.185 -1.283 1.067 -3.161 -0.081 RESID 412 (D): 0.097 -0.180 1.023 0.147 0.701 -0.359 RESID 413 (E): -1.429 0.098 0.481 0.374 0.655 -0.180 RESID 414 (N): -5.264 0.229 -0.429 -1.452 0.281 -0.077 RESID 415 (S): 1.266 0.116 0.129 -1.062 -0.031 -0.090 RESID 416 (N): -1.149 -0.128 4.191 -0.259 1.992 -0.306 RESID 417 (Q): -0.008 ----- 0.398 0.493 -1.364 0.017 RESID 418 (I): 2.047 ----- 2.248 2.218 -3.146 0.065 RESID 419 (N): -0.501 -0.208 0.188 0.375 -0.371 0.160 RESID 444 (L): 1.589 -0.308 1.332 -0.180 1.309 -0.386 RESID 445 (I): -3.944 -0.232 3.411 0.595 -2.973 -0.119 RESID 446 (Q): -2.188 0.032 1.404 1.280 -1.416 0.257 RESID 447 (Q): -5.038 -0.155 -1.350 -0.233 0.638 -0.438 RESID 448 (D): 0.568 0.033 -1.220 -2.342 0.267 -0.253 RESID 449 (Q): 1.979 -0.289 0.958 1.286 0.326 0.162 RESID 450 (H): -0.600 -0.549 -0.723 -1.071 -0.731 0.033 RESID 451 (P): ----- -0.018 0.443 0.111 -0.287 ----- RESID 452 (Q): 0.282 0.269 2.181 -0.347 0.814 0.541 RESID 453 (L): 5.736 -0.666 -0.265 0.112 -0.565 0.315 RESID 454 (N): -3.222 0.014 0.154 0.922 -0.159 -0.023 RESID 455 (D): -3.395 -0.183 0.198 1.611 -1.452 -0.995 RESID 456 (L): -0.279 -0.307 -0.844 1.047 1.750 -0.705 RESID 457 (L): -0.973 -0.134 -0.376 -0.947 0.110 -0.224 RESID 458 (K): -1.675 -0.177 -0.553 -1.884 0.580 -1.032 RESID 459 (E): -5.290 -0.243 1.392 0.421 -0.066 -0.328 RESID 460 (G): 3.608 ----- 0.527 1.603 ----- 0.406 RESID 461 (Q): -1.398 0.817 1.140 -1.157 -0.511 -0.339 RESID 462 (A): -0.471 0.680 0.286 -0.547 1.195 0.581 RESID 463 (M): 0.460 -0.251 -0.393 0.478 -1.009 -0.214 RESID 464 (I): 3.977 0.255 0.819 -2.029 -4.599 0.641 RESID 465 (R): -3.216 -0.301 0.945 0.230 0.339 -0.295 RESID 466 (F): 2.198 0.087 -0.374 1.440 -0.556 0.150 RESID 467 (Q): 0.939 -0.209 0.718 1.309 0.272 1.513 RESID 468 (N): -7.859 -0.152 0.626 0.553 -1.401 -0.297 RESID 469 (S): -1.730 0.249 1.124 -1.392 -0.050 0.152 RESID 470 (D): 1.479 0.130 0.512 -0.309 0.215 -0.763 RESID 471 (E): -1.754 -0.224 -1.590 0.435 -0.521 -0.165 RESID 472 (Q): 0.777 2.302 -0.625 2.575 -0.375 -0.072 RESID 473 (R): -2.058 -0.117 1.395 0.533 -0.035 -0.383 RESID 474 (L): 0.953 -0.138 0.580 -1.284 -1.075 -0.654 RESID 475 (A): 3.647 -0.413 -0.034 0.721 0.229 -0.036 RESID 476 (I): -4.803 -0.129 0.763 -0.790 -1.091 -0.236 RESID 477 (Q): -1.226 0.032 0.845 -0.279 -0.181 -0.698 RESID 478 (K): -0.092 -0.301 -1.999 -0.696 -0.284 0.231 RESID 479 (L): -3.536 0.466 -2.758 1.062 -2.412 -0.245 RESID 480 (L): ----- ----- -3.726 5.033 -3.767 ----- RESID 481 (N): 6.710 ----- 1.333 -2.887 1.553 -0.005 RESID 485 (N): ----- 0.176 ----- -0.283 -0.101 ----- RESID 486 (K): -0.333 -0.254 0.005 0.520 -4.450 -0.161 RESID 487 (L): -0.021 -0.296 -0.506 5.847 -3.580 -0.519 RESID 488 (Q): 2.610 0.397 -2.334 -0.312 1.075 -0.127 RESID 489 (I): -4.812 -0.087 -1.442 -0.409 -0.349 -0.063 RESID 490 (E): -0.100 -0.302 0.149 0.059 0.107 -0.044 RESID 491 (I): 3.909 -0.535 -0.953 1.227 0.038 -0.196 RESID 492 (R): -1.702 -0.276 0.595 0.184 0.450 -0.162 RESID 493 (G): -1.298 ----- -0.289 0.478 ----- -0.097 RESID 494 (Q): 2.664 -0.057 -0.186 -0.510 -1.096 0.076 RESID 495 (I): 2.021 -0.201 0.355 -0.610 -1.190 0.262 RESID 496 (C): 2.010 -0.188 0.700 0.861 -3.306 -0.096 RESID 497 (D): 1.617 -0.176 -0.833 1.997 -1.450 -0.787 RESID 498 (V): -3.201 0.060 -0.127 0.800 -1.557 -0.196 RESID 499 (I): 0.696 -0.157 0.195 -0.641 -1.061 0.339 RESID 500 (S): -1.837 0.086 -0.181 0.586 1.222 -0.095 RESID 501 (T): 0.099 -0.030 0.330 -1.784 -1.323 -0.378 RESID 502 (I): -0.020 -0.122 0.147 -0.683 -2.597 0.030 RESID 503 (P): ----- 0.131 -0.554 0.706 0.481 ----- RESID 504 (E): 1.343 0.122 0.121 -0.156 0.499 -0.031 RESID 505 (D): -0.937 -0.032 -1.178 -0.557 -0.792 0.238 RESID 506 (E): 2.894 -0.159 -0.029 0.082 0.044 -0.397 RESID 507 (E): -0.385 -0.227 -0.793 0.190 0.496 -0.242 RESID 508 (K): 0.296 0.010 -0.014 0.519 0.508 -0.211 RESID 509 (N): -1.680 0.038 -0.018 -0.341 -1.073 0.432 RESID 510 (Y): 0.783 -0.314 -0.534 0.194 -0.930 -0.092 RESID 511 (W): -1.008 0.112 -0.095 -0.645 -0.406 -0.673 RESID 512 (N): 1.191 0.200 -0.895 -0.563 -0.362 0.057 RESID 513 (Y): -0.193 -0.048 -0.675 -0.076 -0.590 -0.417 RESID 514 (I): 1.408 0.129 0.321 -1.669 -0.057 -0.670 RESID 515 (K): -0.841 -0.125 -1.229 -0.397 -0.024 -0.314 RESID 516 (F): -3.988 0.019 -0.939 -1.347 -0.834 -0.710 RESID 517 (K): 3.575 -0.012 -1.397 -1.785 -0.785 -0.773 RESID 518 (K): 3.097 -0.026 -0.449 0.279 -1.463 0.079 DATA CS_STAT_INFO N RMS: 2.840 ppm Count: 117 Average Difference: 0.143 +/- 2.849 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 123 Average Difference: 0.031 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 1.222 ppm Count: 122 Average Difference: -0.055 +/- 1.225 ppm DATA CS_STAT_INFO CA RMS: 1.223 ppm Count: 123 Average Difference: -0.177 +/- 1.215 ppm DATA CS_STAT_INFO CB RMS: 1.428 ppm Count: 119 Average Difference: 0.365 +/- 1.386 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 117 Average Difference: 0.055 +/- 0.546 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 369 (V): N 121.230 121.230 120.592 0.638 RESID 369 (V): HA 4.100 4.100 4.379 -0.279 RESID 369 (V): C 175.940 175.940 175.034 0.906 RESID 369 (V): CA 62.050 62.050 62.310 -0.260 RESID 369 (V): CB 32.770 32.770 33.510 -0.740 RESID 369 (V): H 8.090 8.090 7.918 0.172 RESID 370 (S): N 119.420 119.420 121.607 -2.187 RESID 370 (S): HA 4.410 4.410 4.759 -0.349 RESID 370 (S): C 174.320 174.320 174.824 -0.504 RESID 370 (S): CA 58.120 58.120 57.784 0.336 RESID 370 (S): CB 63.670 63.670 63.897 -0.227 RESID 370 (S): H 8.280 8.280 8.463 -0.183 RESID 371 (I): N 122.200 122.200 120.530 1.670 RESID 371 (I): HA 4.110 4.110 3.996 0.114 RESID 371 (I): C 175.560 175.560 175.482 0.078 RESID 371 (I): CA 61.090 61.090 62.227 -1.137 RESID 371 (I): CB 38.990 38.990 38.428 0.562 RESID 371 (I): H 8.080 8.080 8.484 -0.404 RESID 372 (D): N 124.040 124.040 120.111 3.929 RESID 372 (D): HA 4.550 4.550 4.841 -0.291 RESID 372 (D): C 175.960 175.960 174.551 1.409 RESID 372 (D): CA 54.390 54.390 53.124 1.266 RESID 372 (D): CB 41.190 41.190 41.935 -0.745 RESID 372 (D): H 8.250 8.250 7.938 0.312 RESID 373 (V): N 119.830 119.830 119.688 0.142 RESID 373 (V): HA 4.030 4.030 4.264 -0.234 RESID 373 (V): C 175.230 175.230 174.741 0.489 RESID 373 (V): CA 61.950 61.950 60.950 1.000 RESID 373 (V): CB 32.870 32.870 34.399 -1.529 RESID 373 (V): H 7.930 7.930 7.982 -0.052 RESID 374 (E): N 124.720 124.720 126.171 -1.451 RESID 374 (E): HA 4.120 4.120 4.794 -0.674 RESID 374 (E): C 175.510 175.510 175.043 0.467 RESID 374 (E): CA 55.920 55.920 55.230 0.690 RESID 374 (E): CB 30.380 30.380 31.469 -1.089 RESID 374 (E): H 8.190 8.190 8.339 -0.149 RESID 375 (I): N 122.280 122.280 118.056 4.224 RESID 375 (I): HA 2.690 2.690 4.310 -1.620 RESID 375 (I): C 175.380 175.380 175.900 -0.520 RESID 375 (I): CA 61.380 61.380 59.620 1.760 RESID 375 (I): CB 38.320 38.320 38.645 -0.326 RESID 375 (I): H 7.850 7.850 8.133 -0.283 RESID 376 (K): N 125.620 125.620 120.969 4.651 RESID 376 (K): HA 4.250 4.250 4.488 -0.238 RESID 376 (K): C 175.520 175.520 176.510 -0.990 RESID 376 (K): CA 54.580 54.580 55.770 -1.190 RESID 376 (K): CB 33.640 33.640 33.367 0.273 RESID 376 (K): H 6.030 6.030 8.220 -2.190 RESID 377 (Q): N 122.160 122.160 120.747 1.413 RESID 377 (Q): HA 4.220 4.220 4.194 0.026 RESID 377 (Q): C 176.290 176.290 176.996 -0.706 RESID 377 (Q): CA 56.500 56.500 57.273 -0.773 RESID 377 (Q): CB 30.100 30.100 29.219 0.881 RESID 377 (Q): H 8.370 8.370 8.525 -0.155 RESID 378 (N): N 117.500 117.500 117.795 -0.295 RESID 378 (N): HA 4.690 4.690 4.483 0.207 RESID 378 (N): C 173.390 173.390 176.463 -3.073 RESID 378 (N): CA 54.870 54.870 55.474 -0.604 RESID 378 (N): CB 37.650 37.650 38.198 -0.548 RESID 378 (N): H 9.420 9.420 8.410 1.010 RESID 379 (C): N 109.370 109.370 115.692 -6.322 RESID 379 (C): HA 4.620 4.620 4.180 0.440 RESID 379 (C): C 174.190 174.190 173.564 0.626 RESID 379 (C): CA 59.940 59.940 59.233 0.707 RESID 379 (C): CB 29.520 29.520 24.831 4.689 RESID 379 (C): H 8.360 8.360 8.287 0.073 RESID 380 (L): N 119.790 119.790 120.190 -0.400 RESID 380 (L): HA 5.800 5.800 5.518 0.282 RESID 380 (L): C 179.190 179.190 175.539 3.651 RESID 380 (L): CA 54.200 54.200 53.441 0.758 RESID 380 (L): CB 44.350 44.350 46.077 -1.727 RESID 380 (L): H 8.300 8.300 7.638 0.662 RESID 381 (I): N 111.700 111.700 116.636 -4.936 RESID 381 (I): HA 4.610 4.610 4.534 0.076 RESID 381 (I): C 172.220 172.220 172.992 -0.772 RESID 381 (I): CA 61.380 61.380 59.814 1.566 RESID 381 (I): CB 41.670 41.670 42.023 -0.353 RESID 381 (I): H 8.670 8.670 8.120 0.550 RESID 382 (K): N 122.500 122.500 122.684 -0.184 RESID 382 (K): HA 5.410 5.410 4.861 0.549 RESID 382 (K): C 174.550 174.550 174.205 0.345 RESID 382 (K): CA 54.200 54.200 54.423 -0.223 RESID 382 (K): CB 37.460 37.460 36.801 0.659 RESID 382 (K): H 8.570 8.570 8.360 0.210 RESID 383 (I): N 126.610 126.610 124.419 2.191 RESID 383 (I): HA 4.740 4.740 4.893 -0.153 RESID 383 (I): C 175.430 175.430 173.666 1.764 RESID 383 (I): CA 60.130 60.130 59.686 0.444 RESID 383 (I): CB 40.330 40.330 41.544 -1.214 RESID 383 (I): H 9.150 9.150 8.134 1.016 RESID 384 (I): N 118.160 118.160 122.543 -4.383 RESID 384 (I): HA 5.250 5.250 4.780 0.470 RESID 384 (I): C 174.190 174.190 175.316 -1.126 RESID 384 (I): CA 59.940 59.940 58.569 1.371 RESID 384 (I): CB 41.380 41.380 40.993 0.387 RESID 384 (I): H 8.680 8.680 8.797 -0.117 RESID 385 (N): N 113.020 113.020 116.506 -3.486 RESID 385 (N): HA 4.300 4.300 4.447 -0.147 RESID 385 (N): C 175.050 175.050 174.229 0.821 RESID 385 (N): CA 54.200 54.200 54.146 0.054 RESID 385 (N): CB 36.700 36.700 37.814 -1.114 RESID 385 (N): H 8.210 8.210 8.811 -0.601 RESID 386 (I): N 122.070 122.070 121.764 0.306 RESID 386 (I): HA 4.190 4.190 4.279 -0.089 RESID 386 (I): C 176.090 176.090 173.896 2.194 RESID 386 (I): CA 60.610 60.610 58.172 2.438 RESID 386 (I): CB 38.710 38.710 38.661 0.049 RESID 386 (I): H 9.080 9.080 7.834 1.246 RESID 387 (P): HA 4.240 4.240 4.569 -0.329 RESID 387 (P): C 177.890 177.890 176.152 1.738 RESID 387 (P): CA 63.040 63.040 62.176 0.864 RESID 387 (P): CB 31.800 31.800 32.706 -0.906 RESID 388 (Q): N 125.840 125.840 124.786 1.054 RESID 388 (Q): HA 4.170 4.170 4.037 0.133 RESID 388 (Q): C 176.820 176.820 177.999 -1.179 RESID 388 (Q): CA 57.640 57.640 57.290 0.350 RESID 388 (Q): CB 28.370 28.370 29.155 -0.785 RESID 388 (Q): H 8.820 8.820 8.244 0.576 RESID 389 (G): N 114.500 114.500 115.336 -0.836 RESID 389 (G): C 174.670 174.670 174.857 -0.187 RESID 389 (G): CA 44.730 44.730 45.493 -0.763 RESID 389 (G): H 9.260 9.260 8.852 0.408 RESID 390 (T): N 117.920 117.920 118.932 -1.012 RESID 390 (T): HA 3.920 3.920 4.004 -0.084 RESID 390 (T): C 175.380 175.380 174.339 1.041 RESID 390 (T): CA 64.340 64.340 64.263 0.077 RESID 390 (T): CB 68.170 68.170 69.282 -1.112 RESID 390 (T): H 7.470 7.470 8.104 -0.634 RESID 391 (L): N 131.720 131.720 124.841 6.879 RESID 391 (L): HA 4.740 4.740 4.668 0.072 RESID 391 (L): C 179.070 179.070 178.671 0.399 RESID 391 (L): CA 54.390 54.390 51.380 3.010 RESID 391 (L): CB 42.440 42.440 42.296 0.144 RESID 391 (L): H 9.400 9.400 8.149 1.251 RESID 392 (K): N 125.440 125.440 121.938 3.502 RESID 392 (K): HA 3.480 3.480 3.809 -0.329 RESID 392 (K): C 178.260 178.260 178.088 0.172 RESID 392 (K): CA 61.180 61.180 59.362 1.818 RESID 392 (K): CB 31.820 31.820 31.840 -0.021 RESID 392 (K): H 9.920 9.920 8.674 1.246 RESID 393 (A): N 117.000 117.000 122.456 -5.456 RESID 393 (A): HA 3.950 3.950 3.975 -0.025 RESID 393 (A): C 180.330 180.330 179.422 0.908 RESID 393 (A): CA 55.160 55.160 55.417 -0.257 RESID 393 (A): CB 18.620 18.620 18.160 0.460 RESID 393 (A): H 8.710 8.710 8.446 0.264 RESID 394 (E): N 115.330 115.330 117.697 -2.367 RESID 394 (E): HA 3.950 3.950 4.105 -0.155 RESID 394 (E): C 179.170 179.170 179.078 0.092 RESID 394 (E): CA 58.790 58.790 58.516 0.274 RESID 394 (E): CB 29.900 29.900 28.678 1.222 RESID 394 (E): H 7.400 7.400 7.849 -0.449 RESID 395 (V): N 121.910 121.910 120.573 1.337 RESID 395 (V): HA 3.260 3.260 3.793 -0.533 RESID 395 (V): C 177.000 177.000 178.291 -1.291 RESID 395 (V): CA 66.450 66.450 65.732 0.718 RESID 395 (V): CB 31.240 31.240 30.999 0.241 RESID 395 (V): H 7.160 7.160 7.307 -0.147 RESID 396 (V): N 117.390 117.390 120.114 -2.724 RESID 396 (V): HA 3.450 3.450 3.840 -0.390 RESID 396 (V): C 177.000 177.000 178.151 -1.151 RESID 396 (V): CA 66.830 66.830 66.534 0.296 RESID 396 (V): CB 31.910 31.910 31.442 0.468 RESID 396 (V): H 8.130 8.130 8.473 -0.343 RESID 397 (L): N 118.760 118.760 121.252 -2.492 RESID 397 (L): HA 3.850 3.850 3.995 -0.145 RESID 397 (L): C 178.230 178.230 178.868 -0.638 RESID 397 (L): CA 58.410 58.410 58.339 0.071 RESID 397 (L): CB 42.050 42.050 40.746 1.304 RESID 397 (L): H 7.840 7.840 8.649 -0.809 RESID 398 (A): N 118.670 118.670 121.307 -2.637 RESID 398 (A): HA 4.110 4.110 4.200 -0.090 RESID 398 (A): C 179.970 179.970 179.705 0.265 RESID 398 (A): CA 54.780 54.780 54.877 -0.097 RESID 398 (A): CB 18.810 18.810 18.906 -0.096 RESID 398 (A): H 7.060 7.060 8.099 -1.039 RESID 399 (V): N 117.170 117.170 116.667 0.503 RESID 399 (V): HA 3.380 3.380 4.035 -0.655 RESID 399 (V): C 179.020 179.020 178.721 0.299 RESID 399 (V): CA 64.910 64.910 65.497 -0.587 RESID 399 (V): CB 31.440 31.440 31.166 0.274 RESID 399 (V): H 7.620 7.620 7.629 -0.009 RESID 400 (R): N 124.050 124.050 121.337 2.713 RESID 400 (R): HA 4.220 4.220 3.995 0.225 RESID 400 (R): C 178.560 178.560 178.285 0.275 RESID 400 (R): CA 59.370 59.370 58.719 0.651 RESID 400 (R): CB 29.810 29.810 29.010 0.800 RESID 400 (R): H 8.900 8.900 8.807 0.093 RESID 401 (H): N 116.670 116.670 119.322 -2.652 RESID 401 (H): HA 4.390 4.390 4.235 0.155 RESID 401 (H): C 176.570 176.570 176.804 -0.234 RESID 401 (H): CA 58.440 58.440 58.233 0.206 RESID 401 (H): CB 30.380 30.380 29.925 0.455 RESID 401 (H): H 7.310 7.310 8.065 -0.755 RESID 402 (L): N 115.950 115.950 120.263 -4.313 RESID 402 (L): HA 4.020 4.020 4.019 0.001 RESID 402 (L): C 177.550 177.550 177.664 -0.114 RESID 402 (L): CA 56.500 56.500 56.898 -0.398 RESID 402 (L): CB 40.240 40.240 42.385 -2.145 RESID 402 (L): H 7.820 7.820 7.369 0.451 RESID 403 (G): N 101.040 101.040 101.740 -0.700 RESID 403 (G): C 173.610 173.610 173.222 0.388 RESID 403 (G): CA 45.590 45.590 45.146 0.444 RESID 403 (G): H 7.340 7.340 8.241 -0.901 RESID 404 (Y): N 119.000 119.000 118.732 0.268 RESID 404 (Y): HA 4.890 4.890 4.740 0.150 RESID 404 (Y): C 176.570 176.570 173.709 2.861 RESID 404 (Y): CA 57.070 57.070 57.243 -0.173 RESID 404 (Y): CB 41.190 41.190 42.250 -1.060 RESID 404 (Y): H 8.090 8.090 7.735 0.355 RESID 405 (E): N 124.770 124.770 121.063 3.707 RESID 405 (E): HA 4.190 4.190 4.375 -0.185 RESID 405 (E): C 175.610 175.610 174.534 1.076 RESID 405 (E): CA 57.170 57.170 55.338 1.832 RESID 405 (E): CB 30.100 30.100 30.803 -0.703 RESID 405 (E): H 9.620 9.620 8.834 0.786 RESID 406 (F): N 115.610 115.610 120.083 -4.473 RESID 406 (F): HA 5.060 5.060 4.733 0.327 RESID 406 (F): C 172.750 172.750 174.234 -1.484 RESID 406 (F): CA 55.920 55.920 54.955 0.965 RESID 406 (F): CB 40.620 40.620 39.886 0.734 RESID 406 (F): H 7.450 7.450 7.114 0.336 RESID 407 (Y): N 118.900 118.900 121.046 -2.146 RESID 407 (Y): HA 4.380 4.380 4.539 -0.159 RESID 407 (Y): C 174.700 174.700 175.818 -1.118 RESID 407 (Y): CA 56.500 56.500 57.270 -0.770 RESID 407 (Y): CB 40.810 40.810 36.764 4.046 RESID 407 (Y): H 8.730 8.730 7.879 0.851 RESID 408 (C): HA 5.350 5.350 4.877 0.473 RESID 408 (C): C 172.630 172.630 173.983 -1.353 RESID 408 (C): CA 56.430 56.430 56.844 -0.414 RESID 408 (C): CB 30.000 30.000 31.369 -1.369 RESID 409 (D): N 129.290 129.290 123.141 6.149 RESID 409 (D): HA 5.240 5.240 5.067 0.173 RESID 409 (D): C 173.840 173.840 174.640 -0.800 RESID 409 (D): CA 53.910 53.910 53.251 0.659 RESID 409 (D): CB 44.920 44.920 44.940 -0.020 RESID 409 (D): H 9.020 9.020 9.159 -0.139 RESID 410 (Y): N 122.830 122.830 121.175 1.655 RESID 410 (Y): HA 4.800 4.800 4.800 -0.000 RESID 410 (Y): C 172.800 172.800 174.108 -1.308 RESID 410 (Y): CA 57.170 57.170 57.323 -0.153 RESID 410 (Y): CB 42.630 42.630 39.839 2.791 RESID 410 (Y): H 8.500 8.500 8.555 -0.055 RESID 411 (I): N 128.910 128.910 121.564 7.346 RESID 411 (I): HA 3.860 3.860 4.144 -0.284 RESID 411 (I): C 173.280 173.280 174.008 -0.728 RESID 411 (I): CA 60.510 60.510 59.499 1.011 RESID 411 (I): CB 37.270 37.270 41.082 -3.812 RESID 411 (I): H 7.880 7.880 7.880 0.000 RESID 412 (D): N 125.340 125.340 124.687 0.653 RESID 412 (D): HA 4.490 4.490 4.720 -0.230 RESID 412 (D): C 176.670 176.670 176.105 0.565 RESID 412 (D): CA 52.670 52.670 53.146 -0.476 RESID 412 (D): CB 42.240 42.240 42.516 -0.276 RESID 412 (D): H 7.770 7.770 8.143 -0.373 RESID 413 (E): N 119.050 119.050 121.619 -2.569 RESID 413 (E): HA 4.180 4.180 4.264 -0.084 RESID 413 (E): C 176.590 176.590 176.263 0.327 RESID 413 (E): CA 57.360 57.360 56.510 0.850 RESID 413 (E): CB 30.000 30.000 30.317 -0.317 RESID 413 (E): H 8.430 8.430 8.571 -0.141 RESID 414 (N): N 118.870 118.870 119.619 -0.749 RESID 414 (N): HA 4.710 4.710 4.506 0.204 RESID 414 (N): C 176.010 176.010 175.748 0.262 RESID 414 (N): CA 53.820 53.820 54.563 -0.743 RESID 414 (N): CB 39.090 39.090 38.820 0.270 RESID 414 (N): H 8.540 8.540 8.582 -0.042 RESID 415 (S): N 116.160 116.160 115.842 0.318 RESID 415 (S): HA 4.380 4.380 4.340 0.040 RESID 415 (S): C 174.540 174.540 173.685 0.855 RESID 415 (S): CA 59.370 59.370 57.840 1.530 RESID 415 (S): CB 63.580 63.580 61.952 1.628 RESID 415 (S): H 8.100 8.100 8.005 0.095 RESID 416 (N): N 120.250 120.250 125.971 -5.721 RESID 416 (N): HA 4.460 4.460 4.644 -0.184 RESID 416 (N): C 179.190 179.190 175.425 3.765 RESID 416 (N): CA 53.530 53.530 53.250 0.280 RESID 416 (N): CB 38.510 38.510 38.326 0.184 RESID 416 (N): H 8.290 8.290 8.391 -0.101 RESID 417 (Q): N 119.880 119.880 121.848 -1.968 RESID 417 (Q): C 176.110 176.110 175.176 0.934 RESID 417 (Q): CA 55.920 55.920 56.586 -0.666 RESID 417 (Q): CB 29.240 29.240 29.535 -0.295 RESID 417 (Q): H 8.120 8.120 8.205 -0.085 RESID 418 (I): N 120.870 120.870 115.996 4.874 RESID 418 (I): C 176.090 176.090 174.988 1.102 RESID 418 (I): CA 61.660 61.660 59.654 2.006 RESID 418 (I): CB 38.510 38.510 41.783 -3.273 RESID 418 (I): H 7.990 7.990 8.014 -0.024 RESID 419 (N): N 122.310 122.310 123.628 -1.318 RESID 419 (N): HA 4.700 4.700 4.953 -0.253 RESID 419 (N): C 175.480 175.480 175.467 0.013 RESID 419 (N): CA 53.150 53.150 53.892 -0.742 RESID 419 (N): CB 38.710 38.710 38.618 0.092 RESID 419 (N): H 8.420 8.420 8.418 0.002 RESID 444 (L): N 121.140 121.140 121.011 0.129 RESID 444 (L): HA 4.260 4.260 4.665 -0.405 RESID 444 (L): C 177.220 177.220 175.713 1.507 RESID 444 (L): CA 55.540 55.540 55.382 0.158 RESID 444 (L): CB 42.150 42.150 41.669 0.481 RESID 444 (L): H 7.910 7.910 8.098 -0.188 RESID 445 (I): N 120.760 120.760 124.403 -3.643 RESID 445 (I): HA 4.110 4.110 4.282 -0.172 RESID 445 (I): C 176.160 176.160 173.899 2.261 RESID 445 (I): CA 61.180 61.180 60.492 0.688 RESID 445 (I): CB 38.420 38.420 41.428 -3.009 RESID 445 (I): H 7.910 7.910 8.008 -0.098 RESID 446 (Q): N 123.860 123.860 126.267 -2.407 RESID 446 (Q): HA 4.270 4.270 4.325 -0.055 RESID 446 (Q): C 175.830 175.830 174.249 1.581 RESID 446 (Q): CA 55.830 55.830 55.182 0.648 RESID 446 (Q): CB 29.330 29.330 30.029 -0.699 RESID 446 (Q): H 8.310 8.310 8.272 0.038 RESID 447 (Q): N 121.390 121.390 124.549 -3.159 RESID 447 (Q): HA 4.220 4.220 4.403 -0.183 RESID 447 (Q): C 175.620 175.620 176.907 -1.287 RESID 447 (Q): CA 56.110 56.110 55.370 0.740 RESID 447 (Q): CB 29.620 29.620 29.607 0.013 RESID 447 (Q): H 8.370 8.370 8.377 -0.007 RESID 448 (D): N 120.410 120.410 122.525 -2.115 RESID 448 (D): HA 4.490 4.490 4.387 0.103 RESID 448 (D): C 175.910 175.910 176.562 -0.652 RESID 448 (D): CA 54.390 54.390 56.629 -2.239 RESID 448 (D): CB 41.100 41.100 41.019 0.081 RESID 448 (D): H 8.250 8.250 8.823 -0.573 RESID 449 (Q): N 118.730 118.730 117.619 1.111 RESID 449 (Q): HA 4.140 4.140 4.380 -0.240 RESID 449 (Q): C 175.300 175.300 174.342 0.958 RESID 449 (Q): CA 55.910 55.910 55.001 0.909 RESID 449 (Q): CB 29.000 29.000 28.491 0.510 RESID 449 (Q): H 8.180 8.180 8.376 -0.196 RESID 450 (H): N 120.250 120.250 121.902 -1.652 RESID 450 (H): HA 4.060 4.060 4.819 -0.759 RESID 450 (H): C 172.940 172.940 173.326 -0.386 RESID 450 (H): CA 54.030 54.030 54.146 -0.116 RESID 450 (H): CB 29.590 29.590 31.159 -1.569 RESID 450 (H): H 7.990 7.990 7.848 0.142 RESID 451 (P): HA 4.380 4.380 4.383 -0.003 RESID 451 (P): C 176.340 176.340 175.676 0.664 RESID 451 (P): CA 63.250 63.250 62.251 0.999 RESID 451 (P): CB 32.190 32.190 32.522 -0.332 RESID 452 (Q): N 120.050 120.050 121.500 -1.450 RESID 452 (Q): HA 4.560 4.560 4.089 0.471 RESID 452 (Q): C 177.270 177.270 175.842 1.428 RESID 452 (Q): CA 54.330 54.330 55.197 -0.867 RESID 452 (Q): CB 30.580 30.580 29.051 1.529 RESID 452 (Q): H 8.830 8.830 8.026 0.804 RESID 453 (L): N 123.880 123.880 115.604 8.276 RESID 453 (L): HA 3.460 3.460 4.167 -0.707 RESID 453 (L): C 178.170 178.170 178.423 -0.253 RESID 453 (L): CA 57.400 57.400 56.987 0.413 RESID 453 (L): CB 40.780 40.780 40.990 -0.210 RESID 453 (L): H 8.570 8.570 8.229 0.341 RESID 454 (N): N 113.340 113.340 117.871 -4.531 RESID 454 (N): HA 4.490 4.490 4.582 -0.092 RESID 454 (N): C 175.180 175.180 175.230 -0.050 RESID 454 (N): CA 54.530 54.530 54.036 0.494 RESID 454 (N): CB 37.310 37.310 36.993 0.317 RESID 454 (N): H 8.250 8.250 8.382 -0.132 RESID 455 (D): N 116.700 116.700 119.775 -3.075 RESID 455 (D): HA 4.500 4.500 4.446 0.054 RESID 455 (D): C 176.370 176.370 176.014 0.356 RESID 455 (D): CA 55.820 55.820 55.800 0.021 RESID 455 (D): CB 41.070 41.070 41.138 -0.068 RESID 455 (D): H 7.540 7.540 8.593 -1.053 RESID 456 (L): N 118.870 118.870 120.880 -2.010 RESID 456 (L): HA 4.290 4.290 4.425 -0.135 RESID 456 (L): C 176.110 176.110 175.917 0.193 RESID 456 (L): CA 55.720 55.720 54.257 1.463 RESID 456 (L): CB 43.550 43.550 41.302 2.248 RESID 456 (L): H 7.540 7.540 7.805 -0.265 RESID 457 (L): N 119.550 119.550 117.173 2.377 RESID 457 (L): HA 4.470 4.470 4.607 -0.137 RESID 457 (L): C 175.030 175.030 176.244 -1.214 RESID 457 (L): CA 53.140 53.140 53.272 -0.132 RESID 457 (L): CB 44.540 44.540 42.336 2.204 RESID 457 (L): H 7.770 7.770 7.250 0.520 RESID 458 (K): N 119.380 119.380 120.055 -0.675 RESID 458 (K): HA 4.350 4.350 4.439 -0.089 RESID 458 (K): C 175.560 175.560 175.901 -0.341 RESID 458 (K): CA 53.240 53.240 56.020 -2.780 RESID 458 (K): CB 33.850 33.850 33.103 0.747 RESID 458 (K): H 7.330 7.330 8.364 -1.034 RESID 459 (E): N 118.410 118.410 121.592 -3.182 RESID 459 (E): HA 3.930 3.930 4.390 -0.460 RESID 459 (E): C 178.260 178.260 175.587 2.673 RESID 459 (E): CA 57.790 57.790 57.453 0.337 RESID 459 (E): CB 29.400 29.400 29.863 -0.463 RESID 459 (E): H 8.240 8.240 8.878 -0.638 RESID 460 (G): N 112.360 112.360 110.851 1.509 RESID 460 (G): C 173.170 173.170 172.582 0.588 RESID 460 (G): CA 46.320 46.320 45.514 0.805 RESID 460 (G): H 9.010 9.010 8.668 0.342 RESID 461 (Q): N 114.220 114.220 115.994 -1.774 RESID 461 (Q): HA 5.720 5.720 4.691 1.029 RESID 461 (Q): C 174.610 174.610 173.699 0.911 RESID 461 (Q): CA 53.140 53.140 54.473 -1.333 RESID 461 (Q): CB 31.570 31.570 32.273 -0.703 RESID 461 (Q): H 7.480 7.480 7.715 -0.235 RESID 462 (A): N 121.530 121.530 121.827 -0.297 RESID 462 (A): HA 5.500 5.500 4.829 0.671 RESID 462 (A): C 175.350 175.350 175.132 0.218 RESID 462 (A): CA 50.180 50.180 50.816 -0.635 RESID 462 (A): CB 23.760 23.760 22.196 1.564 RESID 462 (A): H 9.290 9.290 8.402 0.888 RESID 463 (M): N 121.620 121.620 121.210 0.410 RESID 463 (M): HA 5.030 5.030 5.251 -0.221 RESID 463 (M): C 174.100 174.100 174.536 -0.436 RESID 463 (M): CA 53.640 53.640 52.909 0.731 RESID 463 (M): CB 35.530 35.530 36.357 -0.827 RESID 463 (M): H 8.930 8.930 9.007 -0.077 RESID 464 (I): N 128.440 128.440 124.451 3.989 RESID 464 (I): HA 4.730 4.730 4.451 0.279 RESID 464 (I): C 173.160 173.160 172.333 0.827 RESID 464 (I): CA 57.300 57.300 59.264 -1.964 RESID 464 (I): CB 36.520 36.520 41.084 -4.564 RESID 464 (I): H 8.950 8.950 8.317 0.633 RESID 465 (R): N 125.870 125.870 129.061 -3.191 RESID 465 (R): HA 5.040 5.040 5.375 -0.335 RESID 465 (R): C 175.820 175.820 174.830 0.990 RESID 465 (R): CA 54.030 54.030 53.756 0.274 RESID 465 (R): CB 34.340 34.340 33.963 0.377 RESID 465 (R): H 8.650 8.650 8.851 -0.201 RESID 466 (F): N 125.750 125.750 123.295 2.455 RESID 466 (F): HA 4.810 4.810 4.703 0.107 RESID 466 (F): C 175.730 175.730 175.903 -0.173 RESID 466 (F): CA 58.780 58.780 57.091 1.689 RESID 466 (F): CB 39.880 39.880 40.337 -0.457 RESID 466 (F): H 9.030 9.030 9.005 0.025 RESID 467 (Q): N 117.830 117.830 116.916 0.914 RESID 467 (Q): HA 4.160 4.160 4.126 0.034 RESID 467 (Q): C 176.420 176.420 174.935 1.485 RESID 467 (Q): CA 58.560 58.560 57.321 1.239 RESID 467 (Q): CB 29.850 29.850 29.392 0.458 RESID 467 (Q): H 10.380 10.380 8.853 1.527 RESID 468 (N): N 107.540 107.540 114.631 -7.091 RESID 468 (N): HA 4.720 4.720 4.915 -0.195 RESID 468 (N): C 175.230 175.230 174.547 0.683 RESID 468 (N): CA 52.650 52.650 52.382 0.268 RESID 468 (N): CB 39.880 39.880 42.320 -2.440 RESID 468 (N): H 7.640 7.640 7.850 -0.210 RESID 469 (S): N 115.180 115.180 118.467 -3.287 RESID 469 (S): HA 4.420 4.420 4.215 0.205 RESID 469 (S): C 176.800 176.800 175.624 1.176 RESID 469 (S): CA 60.070 60.070 61.852 -1.782 RESID 469 (S): CB 63.240 63.240 63.107 0.133 RESID 469 (S): H 8.950 8.950 8.859 0.091 RESID 470 (D): N 123.980 123.980 121.014 2.966 RESID 470 (D): HA 4.360 4.360 4.171 0.189 RESID 470 (D): C 178.580 178.580 178.103 0.477 RESID 470 (D): CA 57.400 57.400 57.296 0.104 RESID 470 (D): CB 40.180 40.180 39.529 0.651 RESID 470 (D): H 8.100 8.100 8.821 -0.721 RESID 471 (E): N 118.670 118.670 120.269 -1.599 RESID 471 (E): HA 3.350 3.350 3.597 -0.247 RESID 471 (E): C 176.700 176.700 178.351 -1.651 RESID 471 (E): CA 59.540 59.540 58.870 0.670 RESID 471 (E): CB 28.190 28.190 28.540 -0.350 RESID 471 (E): H 8.060 8.060 8.142 -0.082 RESID 472 (Q): N 119.700 119.700 118.714 0.986 RESID 472 (Q): HA 4.470 4.470 2.386 2.084 RESID 472 (Q): C 177.220 177.220 177.817 -0.597 RESID 472 (Q): CA 60.470 60.470 57.947 2.523 RESID 472 (Q): CB 27.220 27.220 27.613 -0.393 RESID 472 (Q): H 7.290 7.290 7.373 -0.083 RESID 473 (R): N 117.140 117.140 118.994 -1.854 RESID 473 (R): HA 3.680 3.680 3.854 -0.174 RESID 473 (R): C 180.000 180.000 178.597 1.403 RESID 473 (R): CA 59.480 59.480 59.050 0.430 RESID 473 (R): CB 29.790 29.790 29.709 0.081 RESID 473 (R): H 7.530 7.530 7.734 -0.204 RESID 474 (L): N 120.880 120.880 119.792 1.088 RESID 474 (L): HA 3.850 3.850 3.905 -0.055 RESID 474 (L): C 179.900 179.900 179.111 0.789 RESID 474 (L): CA 57.500 57.500 58.341 -0.841 RESID 474 (L): CB 40.780 40.780 41.843 -1.063 RESID 474 (L): H 7.610 7.610 7.941 -0.331 RESID 475 (A): N 123.820 123.820 120.397 3.423 RESID 475 (A): HA 3.830 3.830 4.199 -0.369 RESID 475 (A): C 179.610 179.610 179.526 0.084 RESID 475 (A): CA 55.820 55.820 55.175 0.645 RESID 475 (A): CB 18.610 18.610 18.299 0.311 RESID 475 (A): H 8.100 8.100 7.950 0.150 RESID 476 (I): N 115.850 115.850 120.643 -4.793 RESID 476 (I): HA 3.510 3.510 3.599 -0.089 RESID 476 (I): C 177.940 177.940 177.277 0.663 RESID 476 (I): CA 64.420 64.420 65.405 -0.985 RESID 476 (I): CB 37.010 37.010 38.048 -1.038 RESID 476 (I): H 7.800 7.800 7.947 -0.147 RESID 477 (Q): N 118.010 118.010 119.021 -1.011 RESID 477 (Q): HA 3.880 3.880 3.863 0.017 RESID 477 (Q): C 178.710 178.710 178.507 0.203 RESID 477 (Q): CA 58.880 58.880 59.280 -0.400 RESID 477 (Q): CB 28.310 28.310 28.470 -0.160 RESID 477 (Q): H 7.740 7.740 8.341 -0.601 RESID 478 (K): N 118.840 118.840 119.627 -0.787 RESID 478 (K): HA 3.850 3.850 4.120 -0.270 RESID 478 (K): C 177.450 177.450 178.573 -1.123 RESID 478 (K): CA 58.390 58.390 57.758 0.632 RESID 478 (K): CB 32.270 32.270 32.001 0.269 RESID 478 (K): H 7.770 7.770 7.423 0.347 RESID 479 (L): N 116.700 116.700 118.914 -2.214 RESID 479 (L): HA 4.460 4.460 3.971 0.489 RESID 479 (L): C 175.930 175.930 179.198 -3.268 RESID 479 (L): CA 58.590 58.590 57.418 1.172 RESID 479 (L): CB 39.390 39.390 41.829 -2.439 RESID 479 (L): H 7.440 7.440 7.710 -0.270 RESID 480 (L): C 173.840 173.840 178.176 -4.336 RESID 480 (L): CA 61.390 61.390 57.476 3.914 RESID 480 (L): CB 38.440 38.440 42.530 -4.090 RESID 481 (N): N 122.370 122.370 113.586 8.784 RESID 481 (N): C 177.050 177.050 174.706 2.344 RESID 481 (N): CA 53.190 53.190 56.012 -2.822 RESID 481 (N): CB 38.700 38.700 37.081 1.619 RESID 481 (N): H 8.470 8.470 8.190 0.280 RESID 485 (N): HA 4.670 4.670 4.339 0.331 RESID 485 (N): CA 53.440 53.440 54.568 -1.128 RESID 485 (N): CB 38.640 38.640 38.633 0.007 RESID 486 (K): N 120.240 120.240 120.028 0.212 RESID 486 (K): HA 4.260 4.260 4.298 -0.038 RESID 486 (K): C 176.130 176.130 176.746 -0.616 RESID 486 (K): CA 56.120 56.120 56.192 -0.072 RESID 486 (K): CB 29.270 29.270 33.215 -3.945 RESID 486 (K): H 8.170 8.170 8.168 0.002 RESID 487 (L): N 121.280 121.280 120.666 0.614 RESID 487 (L): HA 4.050 4.050 4.300 -0.250 RESID 487 (L): C 176.060 176.060 175.963 0.097 RESID 487 (L): CA 61.460 61.460 55.621 5.839 RESID 487 (L): CB 38.500 38.500 41.731 -3.231 RESID 487 (L): H 8.040 8.040 8.484 -0.444 RESID 488 (Q): N 123.190 123.190 121.556 1.634 RESID 488 (Q): HA 5.170 5.170 4.720 0.450 RESID 488 (Q): C 172.170 172.170 174.274 -2.104 RESID 488 (Q): CA 54.070 54.070 54.741 -0.671 RESID 488 (Q): CB 33.270 33.270 32.141 1.129 RESID 488 (Q): H 8.110 8.110 8.295 -0.185 RESID 489 (I): N 116.500 116.500 121.229 -4.729 RESID 489 (I): HA 4.470 4.470 4.535 -0.065 RESID 489 (I): C 171.910 171.910 173.382 -1.472 RESID 489 (I): CA 59.580 59.580 59.879 -0.299 RESID 489 (I): CB 42.660 42.660 43.074 -0.414 RESID 489 (I): H 8.620 8.620 8.517 0.103 RESID 490 (E): N 128.900 128.900 128.719 0.181 RESID 490 (E): HA 4.900 4.900 5.278 -0.378 RESID 490 (E): C 175.760 175.760 175.562 0.198 RESID 490 (E): CA 55.220 55.220 55.102 0.118 RESID 490 (E): CB 30.780 30.780 30.782 -0.002 RESID 490 (E): H 8.470 8.470 8.518 -0.048 RESID 491 (I): N 126.060 126.060 122.305 3.755 RESID 491 (I): HA 4.010 4.010 4.544 -0.534 RESID 491 (I): C 174.900 174.900 175.829 -0.929 RESID 491 (I): CA 60.960 60.960 59.764 1.196 RESID 491 (I): CB 40.680 40.680 40.687 -0.007 RESID 491 (I): H 8.800 8.800 8.893 -0.093 RESID 492 (R): N 126.620 126.620 127.829 -1.209 RESID 492 (R): HA 3.740 3.740 3.984 -0.244 RESID 492 (R): C 176.470 176.470 175.748 0.722 RESID 492 (R): CA 57.100 57.100 56.916 0.184 RESID 492 (R): CB 29.100 29.100 28.565 0.535 RESID 492 (R): H 9.060 9.060 9.272 -0.212 RESID 493 (G): N 103.390 103.390 104.274 -0.884 RESID 493 (G): C 173.460 173.460 174.122 -0.662 RESID 493 (G): CA 45.620 45.620 45.312 0.308 RESID 493 (G): H 8.620 8.620 8.649 -0.029 RESID 494 (Q): N 120.430 120.430 117.763 2.667 RESID 494 (Q): HA 4.580 4.580 4.622 -0.042 RESID 494 (Q): C 174.240 174.240 174.355 -0.115 RESID 494 (Q): CA 53.390 53.390 54.005 -0.615 RESID 494 (Q): CB 31.020 31.020 32.435 -1.415 RESID 494 (Q): H 7.890 7.890 7.828 0.062 RESID 495 (I): N 124.090 124.090 121.562 2.528 RESID 495 (I): HA 3.940 3.940 4.067 -0.127 RESID 495 (I): C 176.390 176.390 175.960 0.430 RESID 495 (I): CA 61.260 61.260 61.582 -0.322 RESID 495 (I): CB 36.420 36.420 37.923 -1.503 RESID 495 (I): H 8.620 8.620 8.323 0.297 RESID 496 (C): N 129.840 129.840 127.275 2.565 RESID 496 (C): HA 4.580 4.580 4.797 -0.217 RESID 496 (C): C 173.630 173.630 173.453 0.177 RESID 496 (C): CA 58.170 58.170 57.233 0.937 RESID 496 (C): CB 28.580 28.580 31.505 -2.925 RESID 496 (C): H 9.150 9.150 9.185 -0.035 RESID 497 (D): N 122.830 122.830 121.882 0.948 RESID 497 (D): HA 4.770 4.770 4.954 -0.184 RESID 497 (D): C 173.690 173.690 174.613 -0.923 RESID 497 (D): CA 55.620 55.620 53.759 1.861 RESID 497 (D): CB 42.460 42.460 43.083 -0.623 RESID 497 (D): H 7.520 7.520 8.341 -0.821 RESID 498 (V): N 118.890 118.890 121.978 -3.088 RESID 498 (V): HA 4.680 4.680 4.601 0.079 RESID 498 (V): C 174.020 174.020 174.298 -0.278 RESID 498 (V): CA 60.520 60.520 60.578 -0.058 RESID 498 (V): CB 33.660 33.660 35.667 -2.007 RESID 498 (V): H 7.550 7.550 7.688 -0.138 RESID 499 (I): N 127.760 127.760 127.184 0.576 RESID 499 (I): HA 4.300 4.300 4.507 -0.207 RESID 499 (I): C 175.520 175.520 175.235 0.285 RESID 499 (I): CA 59.640 59.640 60.360 -0.720 RESID 499 (I): CB 39.230 39.230 40.149 -0.919 RESID 499 (I): H 9.460 9.460 9.203 0.257 RESID 500 (S): N 119.210 119.210 121.405 -2.195 RESID 500 (S): HA 4.570 4.570 4.525 0.045 RESID 500 (S): C 173.560 173.560 173.769 -0.209 RESID 500 (S): CA 58.390 58.390 58.286 0.104 RESID 500 (S): CB 64.520 64.520 63.382 1.138 RESID 500 (S): H 8.700 8.700 8.803 -0.103 RESID 501 (T): N 117.710 117.710 117.079 0.631 RESID 501 (T): HA 4.470 4.470 4.501 -0.031 RESID 501 (T): C 173.060 173.060 173.198 -0.138 RESID 501 (T): CA 60.270 60.270 62.057 -1.787 RESID 501 (T): CB 69.370 69.370 70.718 -1.348 RESID 501 (T): H 7.330 7.330 7.684 -0.354 RESID 502 (I): N 127.790 127.790 127.500 0.290 RESID 502 (I): HA 4.300 4.300 4.476 -0.176 RESID 502 (I): C 173.920 173.920 173.774 0.146 RESID 502 (I): CA 56.710 56.710 57.064 -0.354 RESID 502 (I): CB 37.410 37.410 39.492 -2.082 RESID 502 (I): H 8.460 8.460 8.377 0.083 RESID 503 (P): HA 4.540 4.540 4.517 0.023 RESID 503 (P): C 177.110 177.110 177.634 -0.524 RESID 503 (P): CA 63.140 63.140 62.198 0.942 RESID 503 (P): CB 33.060 33.060 32.636 0.424 RESID 504 (E): N 123.010 123.010 121.871 1.139 RESID 504 (E): HA 4.090 4.090 3.970 0.120 RESID 504 (E): C 178.540 178.540 178.429 0.111 RESID 504 (E): CA 60.270 60.270 60.422 -0.152 RESID 504 (E): CB 29.990 29.990 29.554 0.436 RESID 504 (E): H 8.820 8.820 8.842 -0.022 RESID 505 (D): N 117.450 117.450 118.375 -0.925 RESID 505 (D): HA 4.310 4.310 4.333 -0.023 RESID 505 (D): C 177.890 177.890 178.987 -1.097 RESID 505 (D): CA 57.100 57.100 57.712 -0.612 RESID 505 (D): CB 39.390 39.390 40.333 -0.943 RESID 505 (D): H 8.920 8.920 8.680 0.240 RESID 506 (E): N 121.960 121.960 119.132 2.828 RESID 506 (E): HA 4.040 4.040 4.191 -0.151 RESID 506 (E): C 178.590 178.590 178.604 -0.014 RESID 506 (E): CA 59.080 59.080 59.093 -0.013 RESID 506 (E): CB 29.690 29.690 29.706 -0.016 RESID 506 (E): H 7.140 7.140 7.525 -0.385 RESID 507 (E): N 120.960 120.960 121.348 -0.388 RESID 507 (E): HA 3.770 3.770 4.038 -0.268 RESID 507 (E): C 177.900 177.900 178.756 -0.856 RESID 507 (E): CA 60.370 60.370 60.172 0.198 RESID 507 (E): CB 29.990 29.990 29.539 0.451 RESID 507 (E): H 8.480 8.480 8.694 -0.214 RESID 508 (K): N 118.640 118.640 118.057 0.583 RESID 508 (K): HA 4.080 4.080 4.028 0.052 RESID 508 (K): C 179.300 179.300 179.322 -0.022 RESID 508 (K): CA 60.170 60.170 59.401 0.769 RESID 508 (K): CB 32.170 32.170 31.697 0.473 RESID 508 (K): H 8.300 8.300 8.566 -0.266 RESID 509 (N): N 117.400 117.400 119.096 -1.696 RESID 509 (N): HA 4.530 4.530 4.485 0.045 RESID 509 (N): C 177.830 177.830 177.898 -0.068 RESID 509 (N): CA 55.820 55.820 56.106 -0.286 RESID 509 (N): CB 37.810 37.810 38.867 -1.056 RESID 509 (N): H 8.100 8.100 7.710 0.390 RESID 510 (Y): N 122.870 122.870 121.986 0.884 RESID 510 (Y): HA 4.080 4.080 4.355 -0.275 RESID 510 (Y): C 177.060 177.060 177.489 -0.429 RESID 510 (Y): CA 62.250 62.250 61.916 0.334 RESID 510 (Y): CB 37.610 37.610 38.531 -0.920 RESID 510 (Y): H 8.530 8.530 8.613 -0.083 RESID 511 (W): N 118.790 118.790 120.004 -1.214 RESID 511 (W): HA 4.130 4.130 3.992 0.138 RESID 511 (W): C 178.810 178.810 178.862 -0.052 RESID 511 (W): CA 60.960 60.960 62.436 -1.476 RESID 511 (W): CB 28.760 28.760 29.368 -0.608 RESID 511 (W): H 8.400 8.400 9.133 -0.733 RESID 512 (N): N 118.220 118.220 117.103 1.117 RESID 512 (N): HA 4.510 4.510 4.348 0.162 RESID 512 (N): C 176.820 176.820 177.653 -0.833 RESID 512 (N): CA 56.040 56.040 56.367 -0.327 RESID 512 (N): CB 38.300 38.300 38.901 -0.601 RESID 512 (N): H 8.200 8.200 8.131 0.069 RESID 513 (Y): N 121.380 121.380 121.191 0.189 RESID 513 (Y): HA 4.120 4.120 4.149 -0.029 RESID 513 (Y): C 177.060 177.060 177.840 -0.780 RESID 513 (Y): CA 60.800 60.800 61.022 -0.222 RESID 513 (Y): CB 37.610 37.610 38.251 -0.641 RESID 513 (Y): H 7.740 7.740 8.081 -0.341 RESID 514 (I): N 116.890 116.890 115.124 1.766 RESID 514 (I): HA 3.140 3.140 3.081 0.059 RESID 514 (I): C 178.210 178.210 177.696 0.514 RESID 514 (I): CA 62.740 62.740 64.505 -1.765 RESID 514 (I): CB 36.580 36.580 36.571 0.009 RESID 514 (I): H 7.750 7.750 8.539 -0.789 RESID 515 (K): N 118.990 118.990 119.782 -0.792 RESID 515 (K): HA 3.830 3.830 3.970 -0.140 RESID 515 (K): C 177.480 177.480 178.667 -1.187 RESID 515 (K): CA 58.380 58.380 58.714 -0.334 RESID 515 (K): CB 32.270 32.270 32.258 0.013 RESID 515 (K): H 7.720 7.720 7.978 -0.258 RESID 516 (F): N 116.320 116.320 120.198 -3.878 RESID 516 (F): HA 4.410 4.410 4.412 -0.002 RESID 516 (F): C 175.710 175.710 176.578 -0.868 RESID 516 (F): CA 58.450 58.450 59.801 -1.351 RESID 516 (F): CB 39.290 39.290 40.446 -1.156 RESID 516 (F): H 7.370 7.370 8.036 -0.666 RESID 517 (K): N 121.590 121.590 118.008 3.582 RESID 517 (K): HA 3.990 3.990 4.051 -0.061 RESID 517 (K): C 176.030 176.030 177.367 -1.337 RESID 517 (K): CA 56.410 56.410 58.176 -1.766 RESID 517 (K): CB 32.120 32.120 32.872 -0.752 RESID 517 (K): H 7.470 7.470 8.278 -0.808 RESID 518 (K): N 122.980 122.980 119.763 3.217 RESID 518 (K): HA 4.160 4.160 4.195 -0.035 RESID 518 (K): C 175.510 175.510 175.933 -0.423 RESID 518 (K): CA 56.210 56.210 56.023 0.187 RESID 518 (K): CB 32.760 32.760 34.117 -1.357 RESID 518 (K): H 8.160 8.160 8.080 0.080 N HA C CA CB H RESID 370 (S): -2.187 -0.349 -0.504 0.336 -0.227 -0.183 RESID 371 (I): 1.670 0.114 0.078 -1.137 0.562 -0.404 RESID 372 (D): 3.929 -0.291 1.409 1.266 -0.745 0.312 RESID 373 (V): 0.142 -0.234 0.489 1.000 -1.529 -0.052 RESID 374 (E): -1.451 -0.674 0.467 0.690 -1.089 -0.149 RESID 375 (I): 4.224 -1.620 -0.520 1.760 -0.326 -0.283 RESID 376 (K): 4.651 -0.238 -0.990 -1.190 0.273 -2.190 RESID 377 (Q): 1.413 0.026 -0.706 -0.773 0.881 -0.155 RESID 378 (N): -0.295 0.207 -3.073 -0.604 -0.548 1.010 RESID 379 (C): -6.322 0.440 0.626 0.707 4.689 0.073 RESID 380 (L): -0.400 0.282 3.651 0.758 -1.727 0.662 RESID 381 (I): -4.936 0.076 -0.772 1.566 -0.353 0.550 RESID 382 (K): -0.184 0.549 0.345 -0.223 0.659 0.210 RESID 383 (I): 2.191 -0.153 1.764 0.444 -1.214 1.016 RESID 384 (I): -4.383 0.470 -1.126 1.371 0.387 -0.117 RESID 385 (N): -3.486 -0.147 0.821 0.054 -1.114 -0.601 RESID 386 (I): 0.306 -0.089 2.194 2.438 0.049 1.246 RESID 387 (P): ----- -0.329 1.738 0.864 -0.906 ----- RESID 388 (Q): 1.054 0.133 -1.179 0.350 -0.785 0.576 RESID 389 (G): -0.836 ----- -0.187 -0.763 ----- 0.408 RESID 390 (T): -1.012 -0.084 1.041 0.077 -1.112 -0.634 RESID 391 (L): 6.879 0.072 0.399 3.010 0.144 1.251 RESID 392 (K): 3.502 -0.329 0.172 1.818 -0.021 1.246 RESID 393 (A): -5.456 -0.025 0.908 -0.257 0.460 0.264 RESID 394 (E): -2.367 -0.155 0.092 0.274 1.222 -0.449 RESID 395 (V): 1.337 -0.533 -1.291 0.718 0.241 -0.147 RESID 396 (V): -2.724 -0.390 -1.151 0.296 0.468 -0.343 RESID 397 (L): -2.492 -0.145 -0.638 0.071 1.304 -0.809 RESID 398 (A): -2.637 -0.090 0.265 -0.097 -0.096 -1.039 RESID 399 (V): 0.503 -0.655 0.299 -0.587 0.274 -0.009 RESID 400 (R): 2.713 0.225 0.275 0.651 0.800 0.093 RESID 401 (H): -2.652 0.155 -0.234 0.206 0.455 -0.755 RESID 402 (L): -4.313 0.001 -0.114 -0.398 -2.145 0.451 RESID 403 (G): -0.700 ----- 0.388 0.444 ----- -0.901 RESID 404 (Y): 0.268 0.150 2.861 -0.173 -1.060 0.355 RESID 405 (E): 3.707 -0.185 1.076 1.832 -0.703 0.786 RESID 406 (F): -4.473 0.327 -1.484 0.965 0.734 0.336 RESID 407 (Y): -2.146 -0.159 -1.118 -0.770 4.046 0.851 RESID 408 (C): ----- 0.473 -1.353 -0.414 -1.369 ----- RESID 409 (D): 6.149 0.173 -0.800 0.659 -0.020 -0.139 RESID 410 (Y): 1.655 -0.000 -1.308 -0.153 2.791 -0.055 RESID 411 (I): 7.346 -0.284 -0.728 1.011 -3.812 0.000 RESID 412 (D): 0.653 -0.230 0.565 -0.476 -0.276 -0.373 RESID 413 (E): -2.569 -0.084 0.327 0.850 -0.317 -0.141 RESID 414 (N): -0.749 0.204 0.262 -0.743 0.270 -0.042 RESID 415 (S): 0.318 0.040 0.855 1.530 1.628 0.095 RESID 416 (N): -5.721 -0.184 3.765 0.280 0.184 -0.101 RESID 417 (Q): -1.968 ----- 0.934 -0.666 -0.295 -0.085 RESID 418 (I): 4.874 ----- 1.102 2.006 -3.273 -0.024 RESID 419 (N): -1.318 -0.253 0.013 -0.742 0.092 0.002 RESID 444 (L): 0.129 -0.405 1.507 0.158 0.481 -0.188 RESID 445 (I): -3.643 -0.172 2.261 0.688 -3.009 -0.098 RESID 446 (Q): -2.407 -0.055 1.581 0.648 -0.699 0.038 RESID 447 (Q): -3.159 -0.183 -1.287 0.740 0.013 -0.007 RESID 448 (D): -2.115 0.103 -0.652 -2.239 0.081 -0.573 RESID 449 (Q): 1.111 -0.240 0.958 0.909 0.510 -0.196 RESID 450 (H): -1.652 -0.759 -0.386 -0.116 -1.569 0.142 RESID 451 (P): ----- -0.003 0.664 0.999 -0.332 ----- RESID 452 (Q): -1.450 0.471 1.428 -0.867 1.529 0.804 RESID 453 (L): 8.276 -0.707 -0.253 0.413 -0.210 0.341 RESID 454 (N): -4.531 -0.092 -0.050 0.494 0.317 -0.132 RESID 455 (D): -3.075 0.054 0.356 0.021 -0.068 -1.053 RESID 456 (L): -2.010 -0.135 0.193 1.463 2.248 -0.265 RESID 457 (L): 2.377 -0.137 -1.214 -0.132 2.204 0.520 RESID 458 (K): -0.675 -0.089 -0.341 -2.780 0.747 -1.034 RESID 459 (E): -3.182 -0.460 2.673 0.337 -0.463 -0.638 RESID 460 (G): 1.509 ----- 0.588 0.805 ----- 0.342 RESID 461 (Q): -1.774 1.029 0.911 -1.333 -0.703 -0.235 RESID 462 (A): -0.297 0.671 0.218 -0.635 1.564 0.888 RESID 463 (M): 0.410 -0.221 -0.436 0.731 -0.827 -0.077 RESID 464 (I): 3.989 0.279 0.827 -1.964 -4.564 0.633 RESID 465 (R): -3.191 -0.335 0.990 0.274 0.377 -0.201 RESID 466 (F): 2.455 0.107 -0.173 1.689 -0.457 0.025 RESID 467 (Q): 0.914 0.034 1.485 1.239 0.458 1.527 RESID 468 (N): -7.091 -0.195 0.683 0.268 -2.440 -0.210 RESID 469 (S): -3.287 0.205 1.176 -1.782 0.133 0.091 RESID 470 (D): 2.966 0.189 0.477 0.104 0.651 -0.721 RESID 471 (E): -1.599 -0.247 -1.651 0.670 -0.350 -0.082 RESID 472 (Q): 0.986 2.084 -0.597 2.523 -0.393 -0.083 RESID 473 (R): -1.854 -0.174 1.403 0.430 0.081 -0.204 RESID 474 (L): 1.088 -0.055 0.789 -0.841 -1.063 -0.331 RESID 475 (A): 3.423 -0.369 0.084 0.645 0.311 0.150 RESID 476 (I): -4.793 -0.089 0.663 -0.985 -1.038 -0.147 RESID 477 (Q): -1.011 0.017 0.203 -0.400 -0.160 -0.601 RESID 478 (K): -0.787 -0.270 -1.123 0.632 0.269 0.347 RESID 479 (L): -2.214 0.489 -3.268 1.172 -2.439 -0.270 RESID 480 (L): ----- ----- -4.336 3.914 -4.090 ----- RESID 481 (N): 8.784 ----- 2.344 -2.822 1.619 0.280 RESID 485 (N): ----- 0.331 ----- -1.128 0.007 ----- RESID 486 (K): 0.212 -0.038 -0.616 -0.072 -3.945 0.002 RESID 487 (L): 0.614 -0.250 0.097 5.839 -3.231 -0.444 RESID 488 (Q): 1.634 0.450 -2.104 -0.671 1.129 -0.185 RESID 489 (I): -4.729 -0.065 -1.472 -0.299 -0.414 0.103 RESID 490 (E): 0.181 -0.378 0.198 0.118 -0.002 -0.048 RESID 491 (I): 3.755 -0.534 -0.929 1.196 -0.007 -0.093 RESID 492 (R): -1.209 -0.244 0.722 0.184 0.535 -0.212 RESID 493 (G): -0.884 ----- -0.662 0.308 ----- -0.029 RESID 494 (Q): 2.667 -0.042 -0.115 -0.615 -1.415 0.062 RESID 495 (I): 2.528 -0.127 0.430 -0.322 -1.503 0.297 RESID 496 (C): 2.565 -0.217 0.177 0.937 -2.925 -0.035 RESID 497 (D): 0.948 -0.184 -0.923 1.861 -0.623 -0.821 RESID 498 (V): -3.088 0.079 -0.278 -0.058 -2.007 -0.138 RESID 499 (I): 0.576 -0.207 0.285 -0.720 -0.919 0.257 RESID 500 (S): -2.195 0.045 -0.209 0.104 1.138 -0.103 RESID 501 (T): 0.631 -0.031 -0.138 -1.787 -1.348 -0.354 RESID 502 (I): 0.290 -0.176 0.146 -0.354 -2.082 0.083 RESID 503 (P): ----- 0.023 -0.524 0.942 0.424 ----- RESID 504 (E): 1.139 0.120 0.111 -0.152 0.436 -0.022 RESID 505 (D): -0.925 -0.023 -1.097 -0.612 -0.943 0.240 RESID 506 (E): 2.828 -0.151 -0.014 -0.013 -0.016 -0.385 RESID 507 (E): -0.388 -0.268 -0.856 0.198 0.451 -0.214 RESID 508 (K): 0.583 0.052 -0.022 0.769 0.473 -0.266 RESID 509 (N): -1.696 0.045 -0.068 -0.286 -1.056 0.390 RESID 510 (Y): 0.884 -0.275 -0.429 0.334 -0.920 -0.083 RESID 511 (W): -1.214 0.138 -0.052 -1.476 -0.608 -0.733 RESID 512 (N): 1.117 0.162 -0.833 -0.327 -0.601 0.069 RESID 513 (Y): 0.189 -0.029 -0.780 -0.222 -0.641 -0.341 RESID 514 (I): 1.766 0.059 0.514 -1.765 0.009 -0.789 RESID 515 (K): -0.792 -0.140 -1.187 -0.334 0.013 -0.258 RESID 516 (F): -3.878 -0.002 -0.868 -1.351 -1.156 -0.666 RESID 517 (K): 3.582 -0.061 -1.337 -1.766 -0.752 -0.808 RESID 518 (K): 3.217 -0.035 -0.423 0.187 -1.357 0.080 DATA CS_STAT_INFO N RMS: 3.003 ppm Count: 117 Average Difference: 0.121 +/- 3.013 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 123 Average Difference: 0.040 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.204 ppm Count: 122 Average Difference: -0.051 +/- 1.208 ppm DATA CS_STAT_INFO CA RMS: 1.211 ppm Count: 123 Average Difference: -0.192 +/- 1.201 ppm DATA CS_STAT_INFO CB RMS: 1.449 ppm Count: 119 Average Difference: 0.322 +/- 1.419 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 117 Average Difference: 0.042 +/- 0.532 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 369 (V): N 121.230 121.230 120.619 0.611 RESID 369 (V): HA 4.100 4.100 4.542 -0.442 RESID 369 (V): C 175.940 175.940 174.351 1.589 RESID 369 (V): CA 62.050 62.050 61.331 0.719 RESID 369 (V): CB 32.770 32.770 33.916 -1.146 RESID 369 (V): H 8.090 8.090 7.921 0.169 RESID 370 (S): N 119.420 119.420 118.354 1.066 RESID 370 (S): HA 4.410 4.410 4.922 -0.512 RESID 370 (S): C 174.320 174.320 174.393 -0.073 RESID 370 (S): CA 58.120 58.120 57.730 0.390 RESID 370 (S): CB 63.670 63.670 64.236 -0.566 RESID 370 (S): H 8.280 8.280 8.312 -0.032 RESID 371 (I): N 122.200 122.200 120.826 1.374 RESID 371 (I): HA 4.110 4.110 4.000 0.110 RESID 371 (I): C 175.560 175.560 175.786 -0.226 RESID 371 (I): CA 61.090 61.090 62.059 -0.969 RESID 371 (I): CB 38.990 38.990 38.241 0.749 RESID 371 (I): H 8.080 8.080 8.588 -0.508 RESID 372 (D): N 124.040 124.040 119.839 4.201 RESID 372 (D): HA 4.550 4.550 4.857 -0.307 RESID 372 (D): C 175.960 175.960 174.381 1.579 RESID 372 (D): CA 54.390 54.390 53.322 1.067 RESID 372 (D): CB 41.190 41.190 41.895 -0.705 RESID 372 (D): H 8.250 8.250 8.040 0.210 RESID 373 (V): N 119.830 119.830 119.829 0.001 RESID 373 (V): HA 4.030 4.030 4.246 -0.216 RESID 373 (V): C 175.230 175.230 174.741 0.489 RESID 373 (V): CA 61.950 61.950 61.111 0.839 RESID 373 (V): CB 32.870 32.870 33.513 -0.643 RESID 373 (V): H 7.930 7.930 8.123 -0.193 RESID 374 (E): N 124.720 124.720 125.523 -0.803 RESID 374 (E): HA 4.120 4.120 4.777 -0.657 RESID 374 (E): C 175.510 175.510 175.262 0.248 RESID 374 (E): CA 55.920 55.920 55.370 0.550 RESID 374 (E): CB 30.380 30.380 31.357 -0.977 RESID 374 (E): H 8.190 8.190 8.360 -0.170 RESID 375 (I): N 122.280 122.280 118.612 3.668 RESID 375 (I): HA 2.690 2.690 4.324 -1.634 RESID 375 (I): C 175.380 175.380 175.737 -0.357 RESID 375 (I): CA 61.380 61.380 59.807 1.573 RESID 375 (I): CB 38.320 38.320 38.679 -0.359 RESID 375 (I): H 7.850 7.850 8.226 -0.376 RESID 376 (K): N 125.620 125.620 121.116 4.504 RESID 376 (K): HA 4.250 4.250 4.553 -0.303 RESID 376 (K): C 175.520 175.520 176.068 -0.548 RESID 376 (K): CA 54.580 54.580 54.489 0.091 RESID 376 (K): CB 33.640 33.640 32.588 1.052 RESID 376 (K): H 6.030 6.030 8.350 -2.320 RESID 377 (Q): N 122.160 122.160 121.086 1.074 RESID 377 (Q): HA 4.220 4.220 4.181 0.039 RESID 377 (Q): C 176.290 176.290 177.035 -0.745 RESID 377 (Q): CA 56.500 56.500 58.023 -1.522 RESID 377 (Q): CB 30.100 30.100 29.529 0.571 RESID 377 (Q): H 8.370 8.370 8.595 -0.225 RESID 378 (N): N 117.500 117.500 118.008 -0.508 RESID 378 (N): HA 4.690 4.690 4.429 0.261 RESID 378 (N): C 173.390 173.390 176.878 -3.488 RESID 378 (N): CA 54.870 54.870 55.061 -0.191 RESID 378 (N): CB 37.650 37.650 37.650 -0.000 RESID 378 (N): H 9.420 9.420 8.520 0.900 RESID 379 (C): N 109.370 109.370 115.610 -6.240 RESID 379 (C): HA 4.620 4.620 4.132 0.488 RESID 379 (C): C 174.190 174.190 173.516 0.674 RESID 379 (C): CA 59.940 59.940 58.856 1.084 RESID 379 (C): CB 29.520 29.520 25.464 4.056 RESID 379 (C): H 8.360 8.360 8.102 0.258 RESID 380 (L): N 119.790 119.790 119.356 0.434 RESID 380 (L): HA 5.800 5.800 5.640 0.160 RESID 380 (L): C 179.190 179.190 175.737 3.453 RESID 380 (L): CA 54.200 54.200 53.192 1.008 RESID 380 (L): CB 44.350 44.350 45.903 -1.553 RESID 380 (L): H 8.300 8.300 7.565 0.735 RESID 381 (I): N 111.700 111.700 116.544 -4.844 RESID 381 (I): HA 4.610 4.610 4.533 0.077 RESID 381 (I): C 172.220 172.220 173.155 -0.935 RESID 381 (I): CA 61.380 61.380 59.897 1.483 RESID 381 (I): CB 41.670 41.670 42.613 -0.943 RESID 381 (I): H 8.670 8.670 8.080 0.590 RESID 382 (K): N 122.500 122.500 122.380 0.120 RESID 382 (K): HA 5.410 5.410 4.831 0.579 RESID 382 (K): C 174.550 174.550 174.310 0.240 RESID 382 (K): CA 54.200 54.200 54.526 -0.326 RESID 382 (K): CB 37.460 37.460 36.625 0.835 RESID 382 (K): H 8.570 8.570 8.739 -0.169 RESID 383 (I): N 126.610 126.610 125.202 1.408 RESID 383 (I): HA 4.740 4.740 5.021 -0.281 RESID 383 (I): C 175.430 175.430 173.613 1.817 RESID 383 (I): CA 60.130 60.130 59.418 0.712 RESID 383 (I): CB 40.330 40.330 41.996 -1.666 RESID 383 (I): H 9.150 9.150 8.332 0.818 RESID 384 (I): N 118.160 118.160 122.567 -4.407 RESID 384 (I): HA 5.250 5.250 5.032 0.218 RESID 384 (I): C 174.190 174.190 175.614 -1.424 RESID 384 (I): CA 59.940 59.940 58.767 1.173 RESID 384 (I): CB 41.380 41.380 41.186 0.194 RESID 384 (I): H 8.680 8.680 8.735 -0.055 RESID 385 (N): N 113.020 113.020 115.934 -2.914 RESID 385 (N): HA 4.300 4.300 4.369 -0.069 RESID 385 (N): C 175.050 175.050 174.087 0.963 RESID 385 (N): CA 54.200 54.200 54.386 -0.186 RESID 385 (N): CB 36.700 36.700 37.127 -0.427 RESID 385 (N): H 8.210 8.210 8.624 -0.414 RESID 386 (I): N 122.070 122.070 120.191 1.879 RESID 386 (I): HA 4.190 4.190 4.314 -0.124 RESID 386 (I): C 176.090 176.090 174.852 1.238 RESID 386 (I): CA 60.610 60.610 57.014 3.596 RESID 386 (I): CB 38.710 38.710 37.878 0.832 RESID 386 (I): H 9.080 9.080 7.508 1.572 RESID 387 (P): HA 4.240 4.240 4.562 -0.322 RESID 387 (P): C 177.890 177.890 175.737 2.153 RESID 387 (P): CA 63.040 63.040 61.907 1.133 RESID 387 (P): CB 31.800 31.800 32.316 -0.516 RESID 388 (Q): N 125.840 125.840 121.555 4.285 RESID 388 (Q): HA 4.170 4.170 3.939 0.231 RESID 388 (Q): C 176.820 176.820 178.122 -1.302 RESID 388 (Q): CA 57.640 57.640 57.504 0.136 RESID 388 (Q): CB 28.370 28.370 28.919 -0.549 RESID 388 (Q): H 8.820 8.820 8.354 0.466 RESID 389 (G): N 114.500 114.500 114.979 -0.479 RESID 389 (G): C 174.670 174.670 174.423 0.247 RESID 389 (G): CA 44.730 44.730 45.654 -0.924 RESID 389 (G): H 9.260 9.260 8.707 0.553 RESID 390 (T): N 117.920 117.920 118.723 -0.803 RESID 390 (T): HA 3.920 3.920 3.971 -0.051 RESID 390 (T): C 175.380 175.380 174.018 1.362 RESID 390 (T): CA 64.340 64.340 64.293 0.047 RESID 390 (T): CB 68.170 68.170 69.185 -1.015 RESID 390 (T): H 7.470 7.470 8.052 -0.582 RESID 391 (L): N 131.720 131.720 125.095 6.625 RESID 391 (L): HA 4.740 4.740 4.444 0.296 RESID 391 (L): C 179.070 179.070 178.882 0.188 RESID 391 (L): CA 54.390 54.390 51.715 2.675 RESID 391 (L): CB 42.440 42.440 42.164 0.276 RESID 391 (L): H 9.400 9.400 8.022 1.378 RESID 392 (K): N 125.440 125.440 122.284 3.156 RESID 392 (K): HA 3.480 3.480 3.961 -0.481 RESID 392 (K): C 178.260 178.260 178.137 0.123 RESID 392 (K): CA 61.180 61.180 59.385 1.795 RESID 392 (K): CB 31.820 31.820 31.808 0.011 RESID 392 (K): H 9.920 9.920 9.085 0.835 RESID 393 (A): N 117.000 117.000 122.445 -5.445 RESID 393 (A): HA 3.950 3.950 4.039 -0.089 RESID 393 (A): C 180.330 180.330 179.519 0.811 RESID 393 (A): CA 55.160 55.160 55.424 -0.264 RESID 393 (A): CB 18.620 18.620 18.225 0.395 RESID 393 (A): H 8.710 8.710 8.431 0.279 RESID 394 (E): N 115.330 115.330 117.737 -2.407 RESID 394 (E): HA 3.950 3.950 4.119 -0.169 RESID 394 (E): C 179.170 179.170 179.115 0.055 RESID 394 (E): CA 58.790 58.790 58.558 0.232 RESID 394 (E): CB 29.900 29.900 28.994 0.906 RESID 394 (E): H 7.400 7.400 7.851 -0.451 RESID 395 (V): N 121.910 121.910 120.325 1.585 RESID 395 (V): HA 3.260 3.260 3.736 -0.476 RESID 395 (V): C 177.000 177.000 178.288 -1.288 RESID 395 (V): CA 66.450 66.450 66.603 -0.153 RESID 395 (V): CB 31.240 31.240 31.658 -0.418 RESID 395 (V): H 7.160 7.160 7.143 0.017 RESID 396 (V): N 117.390 117.390 120.075 -2.685 RESID 396 (V): HA 3.450 3.450 3.821 -0.371 RESID 396 (V): C 177.000 177.000 178.044 -1.044 RESID 396 (V): CA 66.830 66.830 66.861 -0.031 RESID 396 (V): CB 31.910 31.910 31.790 0.120 RESID 396 (V): H 8.130 8.130 8.372 -0.242 RESID 397 (L): N 118.760 118.760 120.682 -1.922 RESID 397 (L): HA 3.850 3.850 3.967 -0.117 RESID 397 (L): C 178.230 178.230 178.713 -0.483 RESID 397 (L): CA 58.410 58.410 58.143 0.267 RESID 397 (L): CB 42.050 42.050 40.888 1.162 RESID 397 (L): H 7.840 7.840 8.465 -0.625 RESID 398 (A): N 118.670 118.670 121.043 -2.373 RESID 398 (A): HA 4.110 4.110 4.155 -0.045 RESID 398 (A): C 179.970 179.970 179.450 0.520 RESID 398 (A): CA 54.780 54.780 54.929 -0.149 RESID 398 (A): CB 18.810 18.810 18.846 -0.036 RESID 398 (A): H 7.060 7.060 7.727 -0.667 RESID 399 (V): N 117.170 117.170 116.384 0.786 RESID 399 (V): HA 3.380 3.380 4.053 -0.673 RESID 399 (V): C 179.020 179.020 178.707 0.313 RESID 399 (V): CA 64.910 64.910 65.486 -0.576 RESID 399 (V): CB 31.440 31.440 31.253 0.187 RESID 399 (V): H 7.620 7.620 7.599 0.021 RESID 400 (R): N 124.050 124.050 121.451 2.599 RESID 400 (R): HA 4.220 4.220 3.903 0.317 RESID 400 (R): C 178.560 178.560 178.225 0.335 RESID 400 (R): CA 59.370 59.370 58.729 0.641 RESID 400 (R): CB 29.810 29.810 29.077 0.733 RESID 400 (R): H 8.900 8.900 8.858 0.042 RESID 401 (H): N 116.670 116.670 119.308 -2.638 RESID 401 (H): HA 4.390 4.390 4.241 0.149 RESID 401 (H): C 176.570 176.570 176.796 -0.226 RESID 401 (H): CA 58.440 58.440 58.624 -0.184 RESID 401 (H): CB 30.380 30.380 29.490 0.890 RESID 401 (H): H 7.310 7.310 7.990 -0.680 RESID 402 (L): N 115.950 115.950 119.498 -3.548 RESID 402 (L): HA 4.020 4.020 4.074 -0.054 RESID 402 (L): C 177.550 177.550 177.981 -0.431 RESID 402 (L): CA 56.500 56.500 56.862 -0.362 RESID 402 (L): CB 40.240 40.240 42.329 -2.089 RESID 402 (L): H 7.820 7.820 7.420 0.400 RESID 403 (G): N 101.040 101.040 101.824 -0.784 RESID 403 (G): C 173.610 173.610 173.100 0.510 RESID 403 (G): CA 45.590 45.590 45.039 0.551 RESID 403 (G): H 7.340 7.340 8.236 -0.896 RESID 404 (Y): N 119.000 119.000 118.803 0.197 RESID 404 (Y): HA 4.890 4.890 4.798 0.092 RESID 404 (Y): C 176.570 176.570 173.552 3.018 RESID 404 (Y): CA 57.070 57.070 57.336 -0.266 RESID 404 (Y): CB 41.190 41.190 42.171 -0.981 RESID 404 (Y): H 8.090 8.090 7.684 0.406 RESID 405 (E): N 124.770 124.770 120.799 3.971 RESID 405 (E): HA 4.190 4.190 4.320 -0.130 RESID 405 (E): C 175.610 175.610 174.639 0.971 RESID 405 (E): CA 57.170 57.170 55.575 1.595 RESID 405 (E): CB 30.100 30.100 29.715 0.385 RESID 405 (E): H 9.620 9.620 8.713 0.907 RESID 406 (F): N 115.610 115.610 120.237 -4.627 RESID 406 (F): HA 5.060 5.060 4.652 0.408 RESID 406 (F): C 172.750 172.750 174.170 -1.420 RESID 406 (F): CA 55.920 55.920 55.301 0.619 RESID 406 (F): CB 40.620 40.620 39.863 0.757 RESID 406 (F): H 7.450 7.450 6.907 0.543 RESID 407 (Y): N 118.900 118.900 120.172 -1.272 RESID 407 (Y): HA 4.380 4.380 4.496 -0.116 RESID 407 (Y): C 174.700 174.700 175.504 -0.804 RESID 407 (Y): CA 56.500 56.500 58.303 -1.802 RESID 407 (Y): CB 40.810 40.810 37.500 3.310 RESID 407 (Y): H 8.730 8.730 7.812 0.918 RESID 408 (C): HA 5.350 5.350 5.065 0.285 RESID 408 (C): C 172.630 172.630 173.757 -1.127 RESID 408 (C): CA 56.430 56.430 57.080 -0.650 RESID 408 (C): CB 30.000 30.000 31.786 -1.786 RESID 409 (D): N 129.290 129.290 122.796 6.494 RESID 409 (D): HA 5.240 5.240 5.095 0.145 RESID 409 (D): C 173.840 173.840 174.524 -0.684 RESID 409 (D): CA 53.910 53.910 53.283 0.627 RESID 409 (D): CB 44.920 44.920 45.538 -0.618 RESID 409 (D): H 9.020 9.020 9.446 -0.426 RESID 410 (Y): N 122.830 122.830 120.910 1.920 RESID 410 (Y): HA 4.800 4.800 4.697 0.103 RESID 410 (Y): C 172.800 172.800 174.042 -1.242 RESID 410 (Y): CA 57.170 57.170 57.227 -0.057 RESID 410 (Y): CB 42.630 42.630 39.623 3.007 RESID 410 (Y): H 8.500 8.500 8.476 0.024 RESID 411 (I): N 128.910 128.910 121.374 7.536 RESID 411 (I): HA 3.860 3.860 4.322 -0.462 RESID 411 (I): C 173.280 173.280 174.462 -1.182 RESID 411 (I): CA 60.510 60.510 59.694 0.815 RESID 411 (I): CB 37.270 37.270 41.335 -4.065 RESID 411 (I): H 7.880 7.880 8.114 -0.234 RESID 412 (D): N 125.340 125.340 125.650 -0.310 RESID 412 (D): HA 4.490 4.490 4.728 -0.238 RESID 412 (D): C 176.670 176.670 176.189 0.481 RESID 412 (D): CA 52.670 52.670 53.147 -0.477 RESID 412 (D): CB 42.240 42.240 42.398 -0.158 RESID 412 (D): H 7.770 7.770 8.409 -0.639 RESID 413 (E): N 119.050 119.050 121.441 -2.391 RESID 413 (E): HA 4.180 4.180 4.292 -0.112 RESID 413 (E): C 176.590 176.590 176.389 0.201 RESID 413 (E): CA 57.360 57.360 56.337 1.023 RESID 413 (E): CB 30.000 30.000 30.167 -0.167 RESID 413 (E): H 8.430 8.430 8.644 -0.214 RESID 414 (N): N 118.870 118.870 119.841 -0.971 RESID 414 (N): HA 4.710 4.710 4.518 0.192 RESID 414 (N): C 176.010 176.010 175.740 0.270 RESID 414 (N): CA 53.820 53.820 54.194 -0.374 RESID 414 (N): CB 39.090 39.090 38.886 0.204 RESID 414 (N): H 8.540 8.540 8.554 -0.014 RESID 415 (S): N 116.160 116.160 115.968 0.192 RESID 415 (S): HA 4.380 4.380 4.337 0.043 RESID 415 (S): C 174.540 174.540 173.662 0.878 RESID 415 (S): CA 59.370 59.370 58.604 0.766 RESID 415 (S): CB 63.580 63.580 62.153 1.427 RESID 415 (S): H 8.100 8.100 8.102 -0.002 RESID 416 (N): N 120.250 120.250 124.489 -4.239 RESID 416 (N): HA 4.460 4.460 4.497 -0.037 RESID 416 (N): C 179.190 179.190 175.493 3.697 RESID 416 (N): CA 53.530 53.530 52.934 0.595 RESID 416 (N): CB 38.510 38.510 37.882 0.628 RESID 416 (N): H 8.290 8.290 8.453 -0.163 RESID 417 (Q): N 119.880 119.880 122.322 -2.442 RESID 417 (Q): C 176.110 176.110 175.935 0.175 RESID 417 (Q): CA 55.920 55.920 56.316 -0.396 RESID 417 (Q): CB 29.240 29.240 29.604 -0.364 RESID 417 (Q): H 8.120 8.120 7.974 0.146 RESID 418 (I): N 120.870 120.870 120.494 0.376 RESID 418 (I): C 176.090 176.090 174.946 1.144 RESID 418 (I): CA 61.660 61.660 61.340 0.320 RESID 418 (I): CB 38.510 38.510 37.447 1.063 RESID 418 (I): H 7.990 7.990 8.176 -0.186 RESID 419 (N): N 122.310 122.310 125.432 -3.122 RESID 419 (N): HA 4.700 4.700 5.002 -0.302 RESID 419 (N): C 175.480 175.480 173.955 1.525 RESID 419 (N): CA 53.150 53.150 51.963 1.187 RESID 419 (N): CB 38.710 38.710 39.207 -0.497 RESID 419 (N): H 8.420 8.420 8.521 -0.101 RESID 444 (L): N 121.140 121.140 118.446 2.694 RESID 444 (L): HA 4.260 4.260 4.725 -0.465 RESID 444 (L): C 177.220 177.220 175.733 1.487 RESID 444 (L): CA 55.540 55.540 54.986 0.554 RESID 444 (L): CB 42.150 42.150 41.050 1.100 RESID 444 (L): H 7.910 7.910 8.299 -0.389 RESID 445 (I): N 120.760 120.760 123.106 -2.346 RESID 445 (I): HA 4.110 4.110 4.433 -0.323 RESID 445 (I): C 176.160 176.160 173.863 2.297 RESID 445 (I): CA 61.180 61.180 60.655 0.525 RESID 445 (I): CB 38.420 38.420 41.794 -3.373 RESID 445 (I): H 7.910 7.910 8.119 -0.209 RESID 446 (Q): N 123.860 123.860 125.715 -1.855 RESID 446 (Q): HA 4.270 4.270 4.661 -0.391 RESID 446 (Q): C 175.830 175.830 174.903 0.927 RESID 446 (Q): CA 55.830 55.830 55.238 0.592 RESID 446 (Q): CB 29.330 29.330 30.974 -1.644 RESID 446 (Q): H 8.310 8.310 8.292 0.018 RESID 447 (Q): N 121.390 121.390 125.028 -3.638 RESID 447 (Q): HA 4.220 4.220 4.319 -0.099 RESID 447 (Q): C 175.620 175.620 176.060 -0.440 RESID 447 (Q): CA 56.110 56.110 55.908 0.202 RESID 447 (Q): CB 29.620 29.620 29.093 0.527 RESID 447 (Q): H 8.370 8.370 8.611 -0.241 RESID 448 (D): N 120.410 120.410 118.947 1.463 RESID 448 (D): HA 4.490 4.490 4.414 0.076 RESID 448 (D): C 175.910 175.910 176.277 -0.367 RESID 448 (D): CA 54.390 54.390 55.965 -1.575 RESID 448 (D): CB 41.100 41.100 40.779 0.321 RESID 448 (D): H 8.250 8.250 8.387 -0.137 RESID 449 (Q): N 118.730 118.730 117.733 0.997 RESID 449 (Q): HA 4.140 4.140 4.502 -0.362 RESID 449 (Q): C 175.300 175.300 174.495 0.805 RESID 449 (Q): CA 55.910 55.910 55.055 0.855 RESID 449 (Q): CB 29.000 29.000 28.945 0.055 RESID 449 (Q): H 8.180 8.180 8.440 -0.260 RESID 450 (H): N 120.250 120.250 119.309 0.941 RESID 450 (H): HA 4.060 4.060 4.667 -0.607 RESID 450 (H): C 172.940 172.940 173.732 -0.792 RESID 450 (H): CA 54.030 54.030 54.500 -0.470 RESID 450 (H): CB 29.590 29.590 31.273 -1.683 RESID 450 (H): H 7.990 7.990 8.062 -0.072 RESID 451 (P): HA 4.380 4.380 4.445 -0.065 RESID 451 (P): C 176.340 176.340 175.518 0.822 RESID 451 (P): CA 63.250 63.250 63.159 0.091 RESID 451 (P): CB 32.190 32.190 32.572 -0.382 RESID 452 (Q): N 120.050 120.050 121.195 -1.145 RESID 452 (Q): HA 4.560 4.560 4.285 0.275 RESID 452 (Q): C 177.270 177.270 177.242 0.028 RESID 452 (Q): CA 54.330 54.330 54.219 0.111 RESID 452 (Q): CB 30.580 30.580 29.715 0.865 RESID 452 (Q): H 8.830 8.830 8.296 0.534 RESID 453 (L): N 123.880 123.880 118.183 5.697 RESID 453 (L): HA 3.460 3.460 4.056 -0.596 RESID 453 (L): C 178.170 178.170 178.576 -0.406 RESID 453 (L): CA 57.400 57.400 57.210 0.190 RESID 453 (L): CB 40.780 40.780 41.024 -0.244 RESID 453 (L): H 8.570 8.570 8.622 -0.052 RESID 454 (N): N 113.340 113.340 116.305 -2.965 RESID 454 (N): HA 4.490 4.490 4.601 -0.111 RESID 454 (N): C 175.180 175.180 175.104 0.076 RESID 454 (N): CA 54.530 54.530 53.565 0.965 RESID 454 (N): CB 37.310 37.310 36.785 0.525 RESID 454 (N): H 8.250 8.250 8.439 -0.189 RESID 455 (D): N 116.700 116.700 120.712 -4.012 RESID 455 (D): HA 4.500 4.500 4.413 0.087 RESID 455 (D): C 176.370 176.370 177.381 -1.011 RESID 455 (D): CA 55.820 55.820 57.272 -1.452 RESID 455 (D): CB 41.070 41.070 40.966 0.104 RESID 455 (D): H 7.540 7.540 8.112 -0.572 RESID 456 (L): N 118.870 118.870 121.207 -2.337 RESID 456 (L): HA 4.290 4.290 4.384 -0.094 RESID 456 (L): C 176.110 176.110 175.760 0.350 RESID 456 (L): CA 55.720 55.720 53.976 1.744 RESID 456 (L): CB 43.550 43.550 40.898 2.652 RESID 456 (L): H 7.540 7.540 8.166 -0.626 RESID 457 (L): N 119.550 119.550 120.929 -1.379 RESID 457 (L): HA 4.470 4.470 4.382 0.088 RESID 457 (L): C 175.030 175.030 176.588 -1.558 RESID 457 (L): CA 53.140 53.140 54.961 -1.821 RESID 457 (L): CB 44.540 44.540 43.398 1.142 RESID 457 (L): H 7.770 7.770 7.307 0.463 RESID 458 (K): N 119.380 119.380 121.249 -1.869 RESID 458 (K): HA 4.350 4.350 4.489 -0.139 RESID 458 (K): C 175.560 175.560 175.159 0.401 RESID 458 (K): CA 53.240 53.240 55.938 -2.698 RESID 458 (K): CB 33.850 33.850 33.322 0.528 RESID 458 (K): H 7.330 7.330 8.536 -1.206 RESID 459 (E): N 118.410 118.410 119.799 -1.389 RESID 459 (E): HA 3.930 3.930 4.284 -0.354 RESID 459 (E): C 178.260 178.260 175.836 2.424 RESID 459 (E): CA 57.790 57.790 57.261 0.529 RESID 459 (E): CB 29.400 29.400 29.590 -0.190 RESID 459 (E): H 8.240 8.240 8.862 -0.622 RESID 460 (G): N 112.360 112.360 110.710 1.650 RESID 460 (G): C 173.170 173.170 172.676 0.494 RESID 460 (G): CA 46.320 46.320 45.278 1.042 RESID 460 (G): H 9.010 9.010 8.649 0.361 RESID 461 (Q): N 114.220 114.220 116.494 -2.274 RESID 461 (Q): HA 5.720 5.720 4.959 0.761 RESID 461 (Q): C 174.610 174.610 173.566 1.044 RESID 461 (Q): CA 53.140 53.140 54.097 -0.957 RESID 461 (Q): CB 31.570 31.570 32.974 -1.404 RESID 461 (Q): H 7.480 7.480 7.525 -0.045 RESID 462 (A): N 121.530 121.530 122.041 -0.511 RESID 462 (A): HA 5.500 5.500 4.811 0.689 RESID 462 (A): C 175.350 175.350 175.046 0.304 RESID 462 (A): CA 50.180 50.180 50.771 -0.591 RESID 462 (A): CB 23.760 23.760 22.620 1.140 RESID 462 (A): H 9.290 9.290 8.791 0.499 RESID 463 (M): N 121.620 121.620 121.172 0.448 RESID 463 (M): HA 5.030 5.030 5.379 -0.349 RESID 463 (M): C 174.100 174.100 174.378 -0.278 RESID 463 (M): CA 53.640 53.640 52.880 0.760 RESID 463 (M): CB 35.530 35.530 36.542 -1.012 RESID 463 (M): H 8.930 8.930 9.183 -0.253 RESID 464 (I): N 128.440 128.440 123.813 4.627 RESID 464 (I): HA 4.730 4.730 4.506 0.224 RESID 464 (I): C 173.160 173.160 172.527 0.633 RESID 464 (I): CA 57.300 57.300 59.465 -2.164 RESID 464 (I): CB 36.520 36.520 41.476 -4.956 RESID 464 (I): H 8.950 8.950 8.245 0.705 RESID 465 (R): N 125.870 125.870 128.702 -2.832 RESID 465 (R): HA 5.040 5.040 5.577 -0.537 RESID 465 (R): C 175.820 175.820 174.445 1.375 RESID 465 (R): CA 54.030 54.030 53.837 0.193 RESID 465 (R): CB 34.340 34.340 34.484 -0.144 RESID 465 (R): H 8.650 8.650 9.118 -0.468 RESID 466 (F): N 125.750 125.750 121.965 3.785 RESID 466 (F): HA 4.810 4.810 4.763 0.047 RESID 466 (F): C 175.730 175.730 176.281 -0.551 RESID 466 (F): CA 58.780 58.780 56.857 1.923 RESID 466 (F): CB 39.880 39.880 40.294 -0.414 RESID 466 (F): H 9.030 9.030 8.830 0.200 RESID 467 (Q): N 117.830 117.830 117.936 -0.106 RESID 467 (Q): HA 4.160 4.160 4.268 -0.108 RESID 467 (Q): C 176.420 176.420 174.863 1.557 RESID 467 (Q): CA 58.560 58.560 57.544 1.016 RESID 467 (Q): CB 29.850 29.850 29.600 0.250 RESID 467 (Q): H 10.380 10.380 8.924 1.456 RESID 468 (N): N 107.540 107.540 115.917 -8.377 RESID 468 (N): HA 4.720 4.720 4.928 -0.208 RESID 468 (N): C 175.230 175.230 175.111 0.119 RESID 468 (N): CA 52.650 52.650 52.238 0.412 RESID 468 (N): CB 39.880 39.880 40.891 -1.011 RESID 468 (N): H 7.640 7.640 7.996 -0.356 RESID 469 (S): N 115.180 115.180 120.225 -5.045 RESID 469 (S): HA 4.420 4.420 4.029 0.391 RESID 469 (S): C 176.800 176.800 175.299 1.501 RESID 469 (S): CA 60.070 60.070 62.214 -2.144 RESID 469 (S): CB 63.240 63.240 62.984 0.256 RESID 469 (S): H 8.950 8.950 8.879 0.071 RESID 470 (D): N 123.980 123.980 121.285 2.695 RESID 470 (D): HA 4.360 4.360 4.241 0.119 RESID 470 (D): C 178.580 178.580 178.417 0.163 RESID 470 (D): CA 57.400 57.400 57.572 -0.172 RESID 470 (D): CB 40.180 40.180 39.739 0.441 RESID 470 (D): H 8.100 8.100 8.677 -0.577 RESID 471 (E): N 118.670 118.670 119.673 -1.003 RESID 471 (E): HA 3.350 3.350 3.621 -0.271 RESID 471 (E): C 176.700 176.700 178.478 -1.778 RESID 471 (E): CA 59.540 59.540 58.981 0.559 RESID 471 (E): CB 28.190 28.190 28.677 -0.487 RESID 471 (E): H 8.060 8.060 8.006 0.054 RESID 472 (Q): N 119.700 119.700 118.614 1.086 RESID 472 (Q): HA 4.470 4.470 2.612 1.858 RESID 472 (Q): C 177.220 177.220 177.927 -0.707 RESID 472 (Q): CA 60.470 60.470 57.642 2.828 RESID 472 (Q): CB 27.220 27.220 27.206 0.014 RESID 472 (Q): H 7.290 7.290 7.732 -0.442 RESID 473 (R): N 117.140 117.140 119.048 -1.908 RESID 473 (R): HA 3.680 3.680 3.852 -0.172 RESID 473 (R): C 180.000 180.000 178.415 1.585 RESID 473 (R): CA 59.480 59.480 58.989 0.491 RESID 473 (R): CB 29.790 29.790 29.662 0.128 RESID 473 (R): H 7.530 7.530 7.552 -0.022 RESID 474 (L): N 120.880 120.880 120.506 0.374 RESID 474 (L): HA 3.850 3.850 3.973 -0.123 RESID 474 (L): C 179.900 179.900 179.307 0.593 RESID 474 (L): CA 57.500 57.500 58.739 -1.239 RESID 474 (L): CB 40.780 40.780 41.849 -1.069 RESID 474 (L): H 7.610 7.610 8.165 -0.555 RESID 475 (A): N 123.820 123.820 120.314 3.506 RESID 475 (A): HA 3.830 3.830 4.171 -0.341 RESID 475 (A): C 179.610 179.610 179.544 0.066 RESID 475 (A): CA 55.820 55.820 55.172 0.648 RESID 475 (A): CB 18.610 18.610 18.243 0.367 RESID 475 (A): H 8.100 8.100 8.028 0.072 RESID 476 (I): N 115.850 115.850 120.696 -4.846 RESID 476 (I): HA 3.510 3.510 3.597 -0.087 RESID 476 (I): C 177.940 177.940 177.261 0.679 RESID 476 (I): CA 64.420 64.420 65.353 -0.933 RESID 476 (I): CB 37.010 37.010 38.033 -1.023 RESID 476 (I): H 7.800 7.800 7.903 -0.103 RESID 477 (Q): N 118.010 118.010 118.961 -0.951 RESID 477 (Q): HA 3.880 3.880 3.806 0.074 RESID 477 (Q): C 178.710 178.710 178.188 0.522 RESID 477 (Q): CA 58.880 58.880 59.263 -0.383 RESID 477 (Q): CB 28.310 28.310 28.452 -0.142 RESID 477 (Q): H 7.740 7.740 8.530 -0.790 RESID 478 (K): N 118.840 118.840 119.747 -0.907 RESID 478 (K): HA 3.850 3.850 4.055 -0.205 RESID 478 (K): C 177.450 177.450 179.103 -1.653 RESID 478 (K): CA 58.390 58.390 59.134 -0.744 RESID 478 (K): CB 32.270 32.270 32.467 -0.197 RESID 478 (K): H 7.770 7.770 7.423 0.347 RESID 479 (L): N 116.700 116.700 119.263 -2.563 RESID 479 (L): HA 4.460 4.460 4.015 0.445 RESID 479 (L): C 175.930 175.930 179.050 -3.120 RESID 479 (L): CA 58.590 58.590 57.821 0.769 RESID 479 (L): CB 39.390 39.390 41.883 -2.493 RESID 479 (L): H 7.440 7.440 7.883 -0.443 RESID 480 (L): C 173.840 173.840 177.287 -3.447 RESID 480 (L): CA 61.390 61.390 56.863 4.527 RESID 480 (L): CB 38.440 38.440 42.502 -4.062 RESID 481 (N): N 122.370 122.370 112.574 9.796 RESID 481 (N): C 177.050 177.050 175.409 1.641 RESID 481 (N): CA 53.190 53.190 54.140 -0.950 RESID 481 (N): CB 38.700 38.700 37.591 1.109 RESID 481 (N): H 8.470 8.470 7.423 1.047 RESID 485 (N): HA 4.670 4.670 4.454 0.216 RESID 485 (N): CA 53.440 53.440 53.954 -0.514 RESID 485 (N): CB 38.640 38.640 38.883 -0.243 RESID 486 (K): N 120.240 120.240 120.423 -0.183 RESID 486 (K): HA 4.260 4.260 4.470 -0.210 RESID 486 (K): C 176.130 176.130 176.149 -0.019 RESID 486 (K): CA 56.120 56.120 55.278 0.842 RESID 486 (K): CB 29.270 29.270 33.273 -4.003 RESID 486 (K): H 8.170 8.170 8.261 -0.091 RESID 487 (L): N 121.280 121.280 123.860 -2.580 RESID 487 (L): HA 4.050 4.050 4.363 -0.313 RESID 487 (L): C 176.060 176.060 176.073 -0.013 RESID 487 (L): CA 61.460 61.460 55.336 6.124 RESID 487 (L): CB 38.500 38.500 41.600 -3.100 RESID 487 (L): H 8.040 8.040 8.651 -0.611 RESID 488 (Q): N 123.190 123.190 121.358 1.832 RESID 488 (Q): HA 5.170 5.170 4.826 0.344 RESID 488 (Q): C 172.170 172.170 174.389 -2.219 RESID 488 (Q): CA 54.070 54.070 54.498 -0.428 RESID 488 (Q): CB 33.270 33.270 32.345 0.925 RESID 488 (Q): H 8.110 8.110 8.309 -0.199 RESID 489 (I): N 116.500 116.500 121.490 -4.990 RESID 489 (I): HA 4.470 4.470 4.494 -0.024 RESID 489 (I): C 171.910 171.910 173.875 -1.965 RESID 489 (I): CA 59.580 59.580 60.240 -0.660 RESID 489 (I): CB 42.660 42.660 43.178 -0.518 RESID 489 (I): H 8.620 8.620 8.629 -0.009 RESID 490 (E): N 128.900 128.900 128.066 0.834 RESID 490 (E): HA 4.900 4.900 5.089 -0.189 RESID 490 (E): C 175.760 175.760 175.189 0.571 RESID 490 (E): CA 55.220 55.220 55.126 0.094 RESID 490 (E): CB 30.780 30.780 30.940 -0.160 RESID 490 (E): H 8.470 8.470 8.391 0.079 RESID 491 (I): N 126.060 126.060 121.704 4.356 RESID 491 (I): HA 4.010 4.010 4.511 -0.501 RESID 491 (I): C 174.900 174.900 175.724 -0.824 RESID 491 (I): CA 60.960 60.960 59.847 1.113 RESID 491 (I): CB 40.680 40.680 40.541 0.139 RESID 491 (I): H 8.800 8.800 8.992 -0.192 RESID 492 (R): N 126.620 126.620 128.925 -2.305 RESID 492 (R): HA 3.740 3.740 3.977 -0.237 RESID 492 (R): C 176.470 176.470 175.795 0.675 RESID 492 (R): CA 57.100 57.100 57.011 0.089 RESID 492 (R): CB 29.100 29.100 28.153 0.947 RESID 492 (R): H 9.060 9.060 9.270 -0.210 RESID 493 (G): N 103.390 103.390 104.811 -1.421 RESID 493 (G): C 173.460 173.460 173.235 0.225 RESID 493 (G): CA 45.620 45.620 45.105 0.514 RESID 493 (G): H 8.620 8.620 8.827 -0.207 RESID 494 (Q): N 120.430 120.430 117.206 3.224 RESID 494 (Q): HA 4.580 4.580 4.640 -0.060 RESID 494 (Q): C 174.240 174.240 174.654 -0.414 RESID 494 (Q): CA 53.390 53.390 53.773 -0.383 RESID 494 (Q): CB 31.020 31.020 31.622 -0.602 RESID 494 (Q): H 7.890 7.890 7.624 0.266 RESID 495 (I): N 124.090 124.090 123.357 0.733 RESID 495 (I): HA 3.940 3.940 4.199 -0.259 RESID 495 (I): C 176.390 176.390 176.244 0.146 RESID 495 (I): CA 61.260 61.260 61.462 -0.203 RESID 495 (I): CB 36.420 36.420 38.465 -2.046 RESID 495 (I): H 8.620 8.620 8.382 0.238 RESID 496 (C): N 129.840 129.840 125.244 4.596 RESID 496 (C): HA 4.580 4.580 4.912 -0.332 RESID 496 (C): C 173.630 173.630 173.164 0.466 RESID 496 (C): CA 58.170 58.170 55.504 2.666 RESID 496 (C): CB 28.580 28.580 31.258 -2.678 RESID 496 (C): H 9.150 9.150 9.216 -0.066 RESID 497 (D): N 122.830 122.830 120.938 1.892 RESID 497 (D): HA 4.770 4.770 4.925 -0.155 RESID 497 (D): C 173.690 173.690 175.038 -1.348 RESID 497 (D): CA 55.620 55.620 53.844 1.776 RESID 497 (D): CB 42.460 42.460 42.689 -0.229 RESID 497 (D): H 7.520 7.520 8.201 -0.681 RESID 498 (V): N 118.890 118.890 123.087 -4.197 RESID 498 (V): HA 4.680 4.680 4.281 0.399 RESID 498 (V): C 174.020 174.020 175.025 -1.005 RESID 498 (V): CA 60.520 60.520 61.276 -0.756 RESID 498 (V): CB 33.660 33.660 34.063 -0.403 RESID 498 (V): H 7.550 7.550 8.162 -0.612 RESID 499 (I): N 127.760 127.760 126.612 1.148 RESID 499 (I): HA 4.300 4.300 4.481 -0.181 RESID 499 (I): C 175.520 175.520 175.326 0.194 RESID 499 (I): CA 59.640 59.640 60.289 -0.649 RESID 499 (I): CB 39.230 39.230 39.624 -0.394 RESID 499 (I): H 9.460 9.460 9.169 0.291 RESID 500 (S): N 119.210 119.210 121.392 -2.182 RESID 500 (S): HA 4.570 4.570 4.531 0.039 RESID 500 (S): C 173.560 173.560 173.900 -0.340 RESID 500 (S): CA 58.390 58.390 58.651 -0.261 RESID 500 (S): CB 64.520 64.520 63.323 1.197 RESID 500 (S): H 8.700 8.700 8.845 -0.145 RESID 501 (T): N 117.710 117.710 116.343 1.367 RESID 501 (T): HA 4.470 4.470 4.465 0.005 RESID 501 (T): C 173.060 173.060 172.647 0.413 RESID 501 (T): CA 60.270 60.270 61.511 -1.241 RESID 501 (T): CB 69.370 69.370 70.144 -0.774 RESID 501 (T): H 7.330 7.330 7.702 -0.372 RESID 502 (I): N 127.790 127.790 126.927 0.863 RESID 502 (I): HA 4.300 4.300 4.476 -0.176 RESID 502 (I): C 173.920 173.920 174.070 -0.150 RESID 502 (I): CA 56.710 56.710 57.188 -0.478 RESID 502 (I): CB 37.410 37.410 40.065 -2.655 RESID 502 (I): H 8.460 8.460 8.429 0.031 RESID 503 (P): HA 4.540 4.540 4.495 0.045 RESID 503 (P): C 177.110 177.110 177.685 -0.575 RESID 503 (P): CA 63.140 63.140 62.257 0.883 RESID 503 (P): CB 33.060 33.060 32.613 0.447 RESID 504 (E): N 123.010 123.010 121.782 1.228 RESID 504 (E): HA 4.090 4.090 3.807 0.283 RESID 504 (E): C 178.540 178.540 178.469 0.071 RESID 504 (E): CA 60.270 60.270 60.420 -0.150 RESID 504 (E): CB 29.990 29.990 29.478 0.512 RESID 504 (E): H 8.820 8.820 8.874 -0.054 RESID 505 (D): N 117.450 117.450 118.494 -1.044 RESID 505 (D): HA 4.310 4.310 4.369 -0.059 RESID 505 (D): C 177.890 177.890 179.095 -1.205 RESID 505 (D): CA 57.100 57.100 57.445 -0.345 RESID 505 (D): CB 39.390 39.390 40.271 -0.881 RESID 505 (D): H 8.920 8.920 8.636 0.284 RESID 506 (E): N 121.960 121.960 118.811 3.149 RESID 506 (E): HA 4.040 4.040 4.183 -0.143 RESID 506 (E): C 178.590 178.590 178.551 0.039 RESID 506 (E): CA 59.080 59.080 59.186 -0.106 RESID 506 (E): CB 29.690 29.690 29.707 -0.017 RESID 506 (E): H 7.140 7.140 7.532 -0.392 RESID 507 (E): N 120.960 120.960 121.354 -0.394 RESID 507 (E): HA 3.770 3.770 4.026 -0.256 RESID 507 (E): C 177.900 177.900 178.764 -0.864 RESID 507 (E): CA 60.370 60.370 60.126 0.244 RESID 507 (E): CB 29.990 29.990 29.538 0.452 RESID 507 (E): H 8.480 8.480 8.772 -0.292 RESID 508 (K): N 118.640 118.640 117.964 0.676 RESID 508 (K): HA 4.080 4.080 4.064 0.016 RESID 508 (K): C 179.300 179.300 179.392 -0.092 RESID 508 (K): CA 60.170 60.170 59.471 0.699 RESID 508 (K): CB 32.170 32.170 31.750 0.420 RESID 508 (K): H 8.300 8.300 8.585 -0.285 RESID 509 (N): N 117.400 117.400 119.116 -1.716 RESID 509 (N): HA 4.530 4.530 4.512 0.018 RESID 509 (N): C 177.830 177.830 177.869 -0.039 RESID 509 (N): CA 55.820 55.820 56.153 -0.333 RESID 509 (N): CB 37.810 37.810 38.883 -1.073 RESID 509 (N): H 8.100 8.100 7.697 0.403 RESID 510 (Y): N 122.870 122.870 122.109 0.761 RESID 510 (Y): HA 4.080 4.080 4.333 -0.253 RESID 510 (Y): C 177.060 177.060 177.524 -0.464 RESID 510 (Y): CA 62.250 62.250 61.971 0.279 RESID 510 (Y): CB 37.610 37.610 38.514 -0.904 RESID 510 (Y): H 8.530 8.530 8.648 -0.118 RESID 511 (W): N 118.790 118.790 119.994 -1.204 RESID 511 (W): HA 4.130 4.130 4.007 0.123 RESID 511 (W): C 178.810 178.810 178.863 -0.053 RESID 511 (W): CA 60.960 60.960 61.828 -0.868 RESID 511 (W): CB 28.760 28.760 29.264 -0.503 RESID 511 (W): H 8.400 8.400 9.107 -0.707 RESID 512 (N): N 118.220 118.220 117.246 0.974 RESID 512 (N): HA 4.510 4.510 4.339 0.171 RESID 512 (N): C 176.820 176.820 177.707 -0.887 RESID 512 (N): CA 56.040 56.040 56.562 -0.521 RESID 512 (N): CB 38.300 38.300 38.901 -0.601 RESID 512 (N): H 8.200 8.200 8.186 0.014 RESID 513 (Y): N 121.380 121.380 121.277 0.103 RESID 513 (Y): HA 4.120 4.120 4.128 -0.008 RESID 513 (Y): C 177.060 177.060 177.928 -0.868 RESID 513 (Y): CA 60.800 60.800 61.156 -0.356 RESID 513 (Y): CB 37.610 37.610 38.287 -0.677 RESID 513 (Y): H 7.740 7.740 8.152 -0.412 RESID 514 (I): N 116.890 116.890 115.727 1.163 RESID 514 (I): HA 3.140 3.140 3.117 0.023 RESID 514 (I): C 178.210 178.210 177.972 0.238 RESID 514 (I): CA 62.740 62.740 64.530 -1.790 RESID 514 (I): CB 36.580 36.580 36.663 -0.083 RESID 514 (I): H 7.750 7.750 8.569 -0.819 RESID 515 (K): N 118.990 118.990 119.494 -0.504 RESID 515 (K): HA 3.830 3.830 3.918 -0.088 RESID 515 (K): C 177.480 177.480 178.301 -0.821 RESID 515 (K): CA 58.380 58.380 58.710 -0.330 RESID 515 (K): CB 32.270 32.270 32.264 0.006 RESID 515 (K): H 7.720 7.720 7.981 -0.261 RESID 516 (F): N 116.320 116.320 119.452 -3.132 RESID 516 (F): HA 4.410 4.410 4.381 0.029 RESID 516 (F): C 175.710 175.710 176.524 -0.814 RESID 516 (F): CA 58.450 58.450 60.094 -1.644 RESID 516 (F): CB 39.290 39.290 40.755 -1.465 RESID 516 (F): H 7.370 7.370 7.992 -0.622 RESID 517 (K): N 121.590 121.590 118.246 3.344 RESID 517 (K): HA 3.990 3.990 4.102 -0.112 RESID 517 (K): C 176.030 176.030 177.518 -1.488 RESID 517 (K): CA 56.410 56.410 58.278 -1.867 RESID 517 (K): CB 32.120 32.120 32.813 -0.693 RESID 517 (K): H 7.470 7.470 8.323 -0.853 RESID 518 (K): N 122.980 122.980 120.246 2.734 RESID 518 (K): HA 4.160 4.160 4.210 -0.050 RESID 518 (K): C 175.510 175.510 176.081 -0.571 RESID 518 (K): CA 56.210 56.210 55.498 0.712 RESID 518 (K): CB 32.760 32.760 34.084 -1.324 RESID 518 (K): H 8.160 8.160 8.034 0.126 N HA C CA CB H RESID 370 (S): 1.066 -0.512 -0.073 0.390 -0.566 -0.032 RESID 371 (I): 1.374 0.110 -0.226 -0.969 0.749 -0.508 RESID 372 (D): 4.201 -0.307 1.579 1.067 -0.705 0.210 RESID 373 (V): 0.001 -0.216 0.489 0.839 -0.643 -0.193 RESID 374 (E): -0.803 -0.657 0.248 0.550 -0.977 -0.170 RESID 375 (I): 3.668 -1.634 -0.357 1.573 -0.359 -0.376 RESID 376 (K): 4.504 -0.303 -0.548 0.091 1.052 -2.320 RESID 377 (Q): 1.074 0.039 -0.745 -1.522 0.571 -0.225 RESID 378 (N): -0.508 0.261 -3.488 -0.191 -0.000 0.900 RESID 379 (C): -6.240 0.488 0.674 1.084 4.056 0.258 RESID 380 (L): 0.434 0.160 3.453 1.008 -1.553 0.735 RESID 381 (I): -4.844 0.077 -0.935 1.483 -0.943 0.590 RESID 382 (K): 0.120 0.579 0.240 -0.326 0.835 -0.169 RESID 383 (I): 1.408 -0.281 1.817 0.712 -1.666 0.818 RESID 384 (I): -4.407 0.218 -1.424 1.173 0.194 -0.055 RESID 385 (N): -2.914 -0.069 0.963 -0.186 -0.427 -0.414 RESID 386 (I): 1.879 -0.124 1.238 3.596 0.832 1.572 RESID 387 (P): ----- -0.322 2.153 1.133 -0.516 ----- RESID 388 (Q): 4.285 0.231 -1.302 0.136 -0.549 0.466 RESID 389 (G): -0.479 ----- 0.247 -0.924 ----- 0.553 RESID 390 (T): -0.803 -0.051 1.362 0.047 -1.015 -0.582 RESID 391 (L): 6.625 0.296 0.188 2.675 0.276 1.378 RESID 392 (K): 3.156 -0.481 0.123 1.795 0.011 0.835 RESID 393 (A): -5.445 -0.089 0.811 -0.264 0.395 0.279 RESID 394 (E): -2.407 -0.169 0.055 0.232 0.906 -0.451 RESID 395 (V): 1.585 -0.476 -1.288 -0.153 -0.418 0.017 RESID 396 (V): -2.685 -0.371 -1.044 -0.031 0.120 -0.242 RESID 397 (L): -1.922 -0.117 -0.483 0.267 1.162 -0.625 RESID 398 (A): -2.373 -0.045 0.520 -0.149 -0.036 -0.667 RESID 399 (V): 0.786 -0.673 0.313 -0.576 0.187 0.021 RESID 400 (R): 2.599 0.317 0.335 0.641 0.733 0.042 RESID 401 (H): -2.638 0.149 -0.226 -0.184 0.890 -0.680 RESID 402 (L): -3.548 -0.054 -0.431 -0.362 -2.089 0.400 RESID 403 (G): -0.784 ----- 0.510 0.551 ----- -0.896 RESID 404 (Y): 0.197 0.092 3.018 -0.266 -0.981 0.406 RESID 405 (E): 3.971 -0.130 0.971 1.595 0.385 0.907 RESID 406 (F): -4.627 0.408 -1.420 0.619 0.757 0.543 RESID 407 (Y): -1.272 -0.116 -0.804 -1.802 3.310 0.918 RESID 408 (C): ----- 0.285 -1.127 -0.650 -1.786 ----- RESID 409 (D): 6.494 0.145 -0.684 0.627 -0.618 -0.426 RESID 410 (Y): 1.920 0.103 -1.242 -0.057 3.007 0.024 RESID 411 (I): 7.536 -0.462 -1.182 0.815 -4.065 -0.234 RESID 412 (D): -0.310 -0.238 0.481 -0.477 -0.158 -0.639 RESID 413 (E): -2.391 -0.112 0.201 1.023 -0.167 -0.214 RESID 414 (N): -0.971 0.192 0.270 -0.374 0.204 -0.014 RESID 415 (S): 0.192 0.043 0.878 0.766 1.427 -0.002 RESID 416 (N): -4.239 -0.037 3.697 0.595 0.628 -0.163 RESID 417 (Q): -2.442 ----- 0.175 -0.396 -0.364 0.146 RESID 418 (I): 0.376 ----- 1.144 0.320 1.063 -0.186 RESID 419 (N): -3.122 -0.302 1.525 1.187 -0.497 -0.101 RESID 444 (L): 2.694 -0.465 1.487 0.554 1.100 -0.389 RESID 445 (I): -2.346 -0.323 2.297 0.525 -3.373 -0.209 RESID 446 (Q): -1.855 -0.391 0.927 0.592 -1.644 0.018 RESID 447 (Q): -3.638 -0.099 -0.440 0.202 0.527 -0.241 RESID 448 (D): 1.463 0.076 -0.367 -1.575 0.321 -0.137 RESID 449 (Q): 0.997 -0.362 0.805 0.855 0.055 -0.260 RESID 450 (H): 0.941 -0.607 -0.792 -0.470 -1.683 -0.072 RESID 451 (P): ----- -0.065 0.822 0.091 -0.382 ----- RESID 452 (Q): -1.145 0.275 0.028 0.111 0.865 0.534 RESID 453 (L): 5.697 -0.596 -0.406 0.190 -0.244 -0.052 RESID 454 (N): -2.965 -0.111 0.076 0.965 0.525 -0.189 RESID 455 (D): -4.012 0.087 -1.011 -1.452 0.104 -0.572 RESID 456 (L): -2.337 -0.094 0.350 1.744 2.652 -0.626 RESID 457 (L): -1.379 0.088 -1.558 -1.821 1.142 0.463 RESID 458 (K): -1.869 -0.139 0.401 -2.698 0.528 -1.206 RESID 459 (E): -1.389 -0.354 2.424 0.529 -0.190 -0.622 RESID 460 (G): 1.650 ----- 0.494 1.042 ----- 0.361 RESID 461 (Q): -2.274 0.761 1.044 -0.957 -1.404 -0.045 RESID 462 (A): -0.511 0.689 0.304 -0.591 1.140 0.499 RESID 463 (M): 0.448 -0.349 -0.278 0.760 -1.012 -0.253 RESID 464 (I): 4.627 0.224 0.633 -2.164 -4.956 0.705 RESID 465 (R): -2.832 -0.537 1.375 0.193 -0.144 -0.468 RESID 466 (F): 3.785 0.047 -0.551 1.923 -0.414 0.200 RESID 467 (Q): -0.106 -0.108 1.557 1.016 0.250 1.456 RESID 468 (N): -8.377 -0.208 0.119 0.412 -1.011 -0.356 RESID 469 (S): -5.045 0.391 1.501 -2.144 0.256 0.071 RESID 470 (D): 2.695 0.119 0.163 -0.172 0.441 -0.577 RESID 471 (E): -1.003 -0.271 -1.778 0.559 -0.487 0.054 RESID 472 (Q): 1.086 1.858 -0.707 2.828 0.014 -0.442 RESID 473 (R): -1.908 -0.172 1.585 0.491 0.128 -0.022 RESID 474 (L): 0.374 -0.123 0.593 -1.239 -1.069 -0.555 RESID 475 (A): 3.506 -0.341 0.066 0.648 0.367 0.072 RESID 476 (I): -4.846 -0.087 0.679 -0.933 -1.023 -0.103 RESID 477 (Q): -0.951 0.074 0.522 -0.383 -0.142 -0.790 RESID 478 (K): -0.907 -0.205 -1.653 -0.744 -0.197 0.347 RESID 479 (L): -2.563 0.445 -3.120 0.769 -2.493 -0.443 RESID 480 (L): ----- ----- -3.447 4.527 -4.062 ----- RESID 481 (N): 9.796 ----- 1.641 -0.950 1.109 1.047 RESID 485 (N): ----- 0.216 ----- -0.514 -0.243 ----- RESID 486 (K): -0.183 -0.210 -0.019 0.842 -4.003 -0.091 RESID 487 (L): -2.580 -0.313 -0.013 6.124 -3.100 -0.611 RESID 488 (Q): 1.832 0.344 -2.219 -0.428 0.925 -0.199 RESID 489 (I): -4.990 -0.024 -1.965 -0.660 -0.518 -0.009 RESID 490 (E): 0.834 -0.189 0.571 0.094 -0.160 0.079 RESID 491 (I): 4.356 -0.501 -0.824 1.113 0.139 -0.192 RESID 492 (R): -2.305 -0.237 0.675 0.089 0.947 -0.210 RESID 493 (G): -1.421 ----- 0.225 0.514 ----- -0.207 RESID 494 (Q): 3.224 -0.060 -0.414 -0.383 -0.602 0.266 RESID 495 (I): 0.733 -0.259 0.146 -0.203 -2.046 0.238 RESID 496 (C): 4.596 -0.332 0.466 2.666 -2.678 -0.066 RESID 497 (D): 1.892 -0.155 -1.348 1.776 -0.229 -0.681 RESID 498 (V): -4.197 0.399 -1.005 -0.756 -0.403 -0.612 RESID 499 (I): 1.148 -0.181 0.194 -0.649 -0.394 0.291 RESID 500 (S): -2.182 0.039 -0.340 -0.261 1.197 -0.145 RESID 501 (T): 1.367 0.005 0.413 -1.241 -0.774 -0.372 RESID 502 (I): 0.863 -0.176 -0.150 -0.478 -2.655 0.031 RESID 503 (P): ----- 0.045 -0.575 0.883 0.447 ----- RESID 504 (E): 1.228 0.283 0.071 -0.150 0.512 -0.054 RESID 505 (D): -1.044 -0.059 -1.205 -0.345 -0.881 0.284 RESID 506 (E): 3.149 -0.143 0.039 -0.106 -0.017 -0.392 RESID 507 (E): -0.394 -0.256 -0.864 0.244 0.452 -0.292 RESID 508 (K): 0.676 0.016 -0.092 0.699 0.420 -0.285 RESID 509 (N): -1.716 0.018 -0.039 -0.333 -1.073 0.403 RESID 510 (Y): 0.761 -0.253 -0.464 0.279 -0.904 -0.118 RESID 511 (W): -1.204 0.123 -0.053 -0.868 -0.503 -0.707 RESID 512 (N): 0.974 0.171 -0.887 -0.521 -0.601 0.014 RESID 513 (Y): 0.103 -0.008 -0.868 -0.356 -0.677 -0.412 RESID 514 (I): 1.163 0.023 0.238 -1.790 -0.083 -0.819 RESID 515 (K): -0.504 -0.088 -0.821 -0.330 0.006 -0.261 RESID 516 (F): -3.132 0.029 -0.814 -1.644 -1.465 -0.622 RESID 517 (K): 3.344 -0.112 -1.488 -1.867 -0.693 -0.853 RESID 518 (K): 2.734 -0.050 -0.571 0.712 -1.324 0.126 DATA CS_STAT_INFO N RMS: 3.023 ppm Count: 117 Average Difference: 0.064 +/- 3.035 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 123 Average Difference: 0.050 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.194 ppm Count: 122 Average Difference: -0.033 +/- 1.199 ppm DATA CS_STAT_INFO CA RMS: 1.253 ppm Count: 123 Average Difference: -0.202 +/- 1.242 ppm DATA CS_STAT_INFO CB RMS: 1.387 ppm Count: 119 Average Difference: 0.285 +/- 1.363 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 117 Average Difference: 0.066 +/- 0.543 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 369 (V): N 121.230 121.230 120.601 0.629 RESID 369 (V): HA 4.100 4.100 4.497 -0.397 RESID 369 (V): C 175.940 175.940 174.195 1.745 RESID 369 (V): CA 62.050 62.050 61.242 0.808 RESID 369 (V): CB 32.770 32.770 34.088 -1.318 RESID 369 (V): H 8.090 8.090 7.944 0.146 RESID 370 (S): N 119.420 119.420 117.914 1.506 RESID 370 (S): HA 4.410 4.410 4.902 -0.492 RESID 370 (S): C 174.320 174.320 174.482 -0.162 RESID 370 (S): CA 58.120 58.120 57.757 0.363 RESID 370 (S): CB 63.670 63.670 64.283 -0.613 RESID 370 (S): H 8.280 8.280 8.330 -0.050 RESID 371 (I): N 122.200 122.200 121.243 0.957 RESID 371 (I): HA 4.110 4.110 3.972 0.138 RESID 371 (I): C 175.560 175.560 175.666 -0.106 RESID 371 (I): CA 61.090 61.090 62.005 -0.915 RESID 371 (I): CB 38.990 38.990 38.339 0.651 RESID 371 (I): H 8.080 8.080 8.631 -0.551 RESID 372 (D): N 124.040 124.040 119.752 4.288 RESID 372 (D): HA 4.550 4.550 4.802 -0.252 RESID 372 (D): C 175.960 175.960 174.675 1.285 RESID 372 (D): CA 54.390 54.390 53.220 1.170 RESID 372 (D): CB 41.190 41.190 41.999 -0.809 RESID 372 (D): H 8.250 8.250 7.980 0.270 RESID 373 (V): N 119.830 119.830 119.639 0.191 RESID 373 (V): HA 4.030 4.030 4.295 -0.265 RESID 373 (V): C 175.230 175.230 174.937 0.293 RESID 373 (V): CA 61.950 61.950 61.413 0.538 RESID 373 (V): CB 32.870 32.870 34.277 -1.407 RESID 373 (V): H 7.930 7.930 8.343 -0.413 RESID 374 (E): N 124.720 124.720 125.309 -0.589 RESID 374 (E): HA 4.120 4.120 4.693 -0.573 RESID 374 (E): C 175.510 175.510 175.453 0.057 RESID 374 (E): CA 55.920 55.920 55.454 0.466 RESID 374 (E): CB 30.380 30.380 31.930 -1.550 RESID 374 (E): H 8.190 8.190 8.499 -0.309 RESID 375 (I): N 122.280 122.280 118.240 4.040 RESID 375 (I): HA 2.690 2.690 4.411 -1.721 RESID 375 (I): C 175.380 175.380 175.849 -0.469 RESID 375 (I): CA 61.380 61.380 59.597 1.783 RESID 375 (I): CB 38.320 38.320 38.787 -0.467 RESID 375 (I): H 7.850 7.850 8.263 -0.413 RESID 376 (K): N 125.620 125.620 120.961 4.659 RESID 376 (K): HA 4.250 4.250 4.483 -0.233 RESID 376 (K): C 175.520 175.520 176.908 -1.388 RESID 376 (K): CA 54.580 54.580 55.712 -1.132 RESID 376 (K): CB 33.640 33.640 33.053 0.587 RESID 376 (K): H 6.030 6.030 8.222 -2.192 RESID 377 (Q): N 122.160 122.160 121.922 0.238 RESID 377 (Q): HA 4.220 4.220 4.206 0.014 RESID 377 (Q): C 176.290 176.290 176.313 -0.023 RESID 377 (Q): CA 56.500 56.500 57.295 -0.795 RESID 377 (Q): CB 30.100 30.100 29.546 0.554 RESID 377 (Q): H 8.370 8.370 8.617 -0.247 RESID 378 (N): N 117.500 117.500 117.813 -0.313 RESID 378 (N): HA 4.690 4.690 4.447 0.243 RESID 378 (N): C 173.390 173.390 176.474 -3.084 RESID 378 (N): CA 54.870 54.870 55.139 -0.269 RESID 378 (N): CB 37.650 37.650 37.687 -0.036 RESID 378 (N): H 9.420 9.420 8.377 1.043 RESID 379 (C): N 109.370 109.370 116.726 -7.356 RESID 379 (C): HA 4.620 4.620 4.103 0.517 RESID 379 (C): C 174.190 174.190 173.514 0.676 RESID 379 (C): CA 59.940 59.940 59.329 0.611 RESID 379 (C): CB 29.520 29.520 24.708 4.812 RESID 379 (C): H 8.360 8.360 8.246 0.114 RESID 380 (L): N 119.790 119.790 120.364 -0.574 RESID 380 (L): HA 5.800 5.800 5.320 0.480 RESID 380 (L): C 179.190 179.190 175.298 3.892 RESID 380 (L): CA 54.200 54.200 53.441 0.759 RESID 380 (L): CB 44.350 44.350 45.508 -1.158 RESID 380 (L): H 8.300 8.300 7.645 0.655 RESID 381 (I): N 111.700 111.700 117.780 -6.080 RESID 381 (I): HA 4.610 4.610 4.549 0.061 RESID 381 (I): C 172.220 172.220 172.910 -0.690 RESID 381 (I): CA 61.380 61.380 59.497 1.883 RESID 381 (I): CB 41.670 41.670 42.226 -0.556 RESID 381 (I): H 8.670 8.670 8.136 0.534 RESID 382 (K): N 122.500 122.500 122.696 -0.196 RESID 382 (K): HA 5.410 5.410 4.837 0.573 RESID 382 (K): C 174.550 174.550 174.263 0.287 RESID 382 (K): CA 54.200 54.200 54.659 -0.459 RESID 382 (K): CB 37.460 37.460 36.437 1.023 RESID 382 (K): H 8.570 8.570 8.305 0.265 RESID 383 (I): N 126.610 126.610 124.709 1.901 RESID 383 (I): HA 4.740 4.740 4.940 -0.200 RESID 383 (I): C 175.430 175.430 173.505 1.925 RESID 383 (I): CA 60.130 60.130 59.540 0.590 RESID 383 (I): CB 40.330 40.330 42.117 -1.787 RESID 383 (I): H 9.150 9.150 8.339 0.811 RESID 384 (I): N 118.160 118.160 122.094 -3.934 RESID 384 (I): HA 5.250 5.250 5.044 0.206 RESID 384 (I): C 174.190 174.190 175.571 -1.381 RESID 384 (I): CA 59.940 59.940 58.844 1.096 RESID 384 (I): CB 41.380 41.380 41.249 0.131 RESID 384 (I): H 8.680 8.680 8.966 -0.286 RESID 385 (N): N 113.020 113.020 115.599 -2.579 RESID 385 (N): HA 4.300 4.300 4.441 -0.141 RESID 385 (N): C 175.050 175.050 173.927 1.123 RESID 385 (N): CA 54.200 54.200 54.090 0.110 RESID 385 (N): CB 36.700 36.700 37.105 -0.405 RESID 385 (N): H 8.210 8.210 8.494 -0.284 RESID 386 (I): N 122.070 122.070 120.926 1.144 RESID 386 (I): HA 4.190 4.190 4.187 0.003 RESID 386 (I): C 176.090 176.090 174.490 1.600 RESID 386 (I): CA 60.610 60.610 57.231 3.378 RESID 386 (I): CB 38.710 38.710 37.173 1.537 RESID 386 (I): H 9.080 9.080 7.474 1.606 RESID 387 (P): HA 4.240 4.240 4.354 -0.114 RESID 387 (P): C 177.890 177.890 176.154 1.736 RESID 387 (P): CA 63.040 63.040 62.775 0.265 RESID 387 (P): CB 31.800 31.800 32.317 -0.517 RESID 388 (Q): N 125.840 125.840 125.676 0.164 RESID 388 (Q): HA 4.170 4.170 4.013 0.157 RESID 388 (Q): C 176.820 176.820 177.995 -1.175 RESID 388 (Q): CA 57.640 57.640 57.421 0.219 RESID 388 (Q): CB 28.370 28.370 29.156 -0.786 RESID 388 (Q): H 8.820 8.820 8.152 0.668 RESID 389 (G): N 114.500 114.500 115.558 -1.058 RESID 389 (G): C 174.670 174.670 174.706 -0.036 RESID 389 (G): CA 44.730 44.730 45.710 -0.980 RESID 389 (G): H 9.260 9.260 8.761 0.499 RESID 390 (T): N 117.920 117.920 118.111 -0.191 RESID 390 (T): HA 3.920 3.920 4.043 -0.123 RESID 390 (T): C 175.380 175.380 174.942 0.438 RESID 390 (T): CA 64.340 64.340 64.099 0.241 RESID 390 (T): CB 68.170 68.170 69.017 -0.847 RESID 390 (T): H 7.470 7.470 7.994 -0.524 RESID 391 (L): N 131.720 131.720 125.351 6.369 RESID 391 (L): HA 4.740 4.740 4.518 0.222 RESID 391 (L): C 179.070 179.070 178.723 0.347 RESID 391 (L): CA 54.390 54.390 52.342 2.048 RESID 391 (L): CB 42.440 42.440 42.040 0.400 RESID 391 (L): H 9.400 9.400 8.086 1.314 RESID 392 (K): N 125.440 125.440 121.804 3.636 RESID 392 (K): HA 3.480 3.480 4.003 -0.523 RESID 392 (K): C 178.260 178.260 177.906 0.354 RESID 392 (K): CA 61.180 61.180 59.486 1.694 RESID 392 (K): CB 31.820 31.820 31.964 -0.144 RESID 392 (K): H 9.920 9.920 8.902 1.018 RESID 393 (A): N 117.000 117.000 122.688 -5.688 RESID 393 (A): HA 3.950 3.950 4.055 -0.105 RESID 393 (A): C 180.330 180.330 179.500 0.830 RESID 393 (A): CA 55.160 55.160 55.442 -0.282 RESID 393 (A): CB 18.620 18.620 18.369 0.251 RESID 393 (A): H 8.710 8.710 8.575 0.135 RESID 394 (E): N 115.330 115.330 117.849 -2.519 RESID 394 (E): HA 3.950 3.950 4.117 -0.167 RESID 394 (E): C 179.170 179.170 179.093 0.077 RESID 394 (E): CA 58.790 58.790 58.629 0.161 RESID 394 (E): CB 29.900 29.900 28.979 0.921 RESID 394 (E): H 7.400 7.400 7.859 -0.459 RESID 395 (V): N 121.910 121.910 120.514 1.396 RESID 395 (V): HA 3.260 3.260 3.651 -0.391 RESID 395 (V): C 177.000 177.000 178.117 -1.117 RESID 395 (V): CA 66.450 66.450 66.753 -0.303 RESID 395 (V): CB 31.240 31.240 31.580 -0.340 RESID 395 (V): H 7.160 7.160 7.209 -0.049 RESID 396 (V): N 117.390 117.390 119.632 -2.242 RESID 396 (V): HA 3.450 3.450 3.843 -0.393 RESID 396 (V): C 177.000 177.000 178.374 -1.374 RESID 396 (V): CA 66.830 66.830 66.310 0.520 RESID 396 (V): CB 31.910 31.910 31.375 0.534 RESID 396 (V): H 8.130 8.130 8.394 -0.264 RESID 397 (L): N 118.760 118.760 121.929 -3.169 RESID 397 (L): HA 3.850 3.850 3.962 -0.112 RESID 397 (L): C 178.230 178.230 178.396 -0.166 RESID 397 (L): CA 58.410 58.410 58.597 -0.187 RESID 397 (L): CB 42.050 42.050 41.251 0.799 RESID 397 (L): H 7.840 7.840 8.374 -0.534 RESID 398 (A): N 118.670 118.670 121.216 -2.546 RESID 398 (A): HA 4.110 4.110 4.008 0.102 RESID 398 (A): C 179.970 179.970 179.451 0.519 RESID 398 (A): CA 54.780 54.780 55.160 -0.380 RESID 398 (A): CB 18.810 18.810 18.585 0.225 RESID 398 (A): H 7.060 7.060 8.089 -1.029 RESID 399 (V): N 117.170 117.170 115.899 1.271 RESID 399 (V): HA 3.380 3.380 4.004 -0.624 RESID 399 (V): C 179.020 179.020 178.545 0.475 RESID 399 (V): CA 64.910 64.910 65.347 -0.437 RESID 399 (V): CB 31.440 31.440 31.552 -0.112 RESID 399 (V): H 7.620 7.620 7.521 0.099 RESID 400 (R): N 124.050 124.050 121.166 2.884 RESID 400 (R): HA 4.220 4.220 3.859 0.361 RESID 400 (R): C 178.560 178.560 178.306 0.254 RESID 400 (R): CA 59.370 59.370 58.599 0.771 RESID 400 (R): CB 29.810 29.810 28.973 0.837 RESID 400 (R): H 8.900 8.900 8.573 0.327 RESID 401 (H): N 116.670 116.670 119.254 -2.584 RESID 401 (H): HA 4.390 4.390 4.270 0.120 RESID 401 (H): C 176.570 176.570 177.212 -0.642 RESID 401 (H): CA 58.440 58.440 58.969 -0.529 RESID 401 (H): CB 30.380 30.380 29.929 0.451 RESID 401 (H): H 7.310 7.310 8.517 -1.207 RESID 402 (L): N 115.950 115.950 120.055 -4.105 RESID 402 (L): HA 4.020 4.020 4.285 -0.265 RESID 402 (L): C 177.550 177.550 178.068 -0.518 RESID 402 (L): CA 56.500 56.500 57.321 -0.821 RESID 402 (L): CB 40.240 40.240 42.065 -1.825 RESID 402 (L): H 7.820 7.820 7.538 0.282 RESID 403 (G): N 101.040 101.040 101.976 -0.936 RESID 403 (G): C 173.610 173.610 173.193 0.417 RESID 403 (G): CA 45.590 45.590 45.108 0.481 RESID 403 (G): H 7.340 7.340 8.395 -1.055 RESID 404 (Y): N 119.000 119.000 118.669 0.331 RESID 404 (Y): HA 4.890 4.890 4.759 0.131 RESID 404 (Y): C 176.570 176.570 173.527 3.043 RESID 404 (Y): CA 57.070 57.070 57.328 -0.258 RESID 404 (Y): CB 41.190 41.190 42.126 -0.936 RESID 404 (Y): H 8.090 8.090 7.708 0.382 RESID 405 (E): N 124.770 124.770 121.020 3.750 RESID 405 (E): HA 4.190 4.190 4.277 -0.087 RESID 405 (E): C 175.610 175.610 174.432 1.178 RESID 405 (E): CA 57.170 57.170 55.341 1.829 RESID 405 (E): CB 30.100 30.100 30.363 -0.263 RESID 405 (E): H 9.620 9.620 8.703 0.917 RESID 406 (F): N 115.610 115.610 119.850 -4.240 RESID 406 (F): HA 5.060 5.060 4.511 0.549 RESID 406 (F): C 172.750 172.750 174.252 -1.502 RESID 406 (F): CA 55.920 55.920 54.940 0.980 RESID 406 (F): CB 40.620 40.620 39.462 1.158 RESID 406 (F): H 7.450 7.450 6.794 0.656 RESID 407 (Y): N 118.900 118.900 121.523 -2.623 RESID 407 (Y): HA 4.380 4.380 4.526 -0.146 RESID 407 (Y): C 174.700 174.700 175.709 -1.009 RESID 407 (Y): CA 56.500 56.500 58.459 -1.959 RESID 407 (Y): CB 40.810 40.810 37.331 3.479 RESID 407 (Y): H 8.730 8.730 7.710 1.020 RESID 408 (C): HA 5.350 5.350 5.103 0.247 RESID 408 (C): C 172.630 172.630 173.990 -1.360 RESID 408 (C): CA 56.430 56.430 56.746 -0.316 RESID 408 (C): CB 30.000 30.000 31.274 -1.274 RESID 409 (D): N 129.290 129.290 122.651 6.639 RESID 409 (D): HA 5.240 5.240 5.049 0.191 RESID 409 (D): C 173.840 173.840 174.524 -0.684 RESID 409 (D): CA 53.910 53.910 53.262 0.648 RESID 409 (D): CB 44.920 44.920 44.973 -0.053 RESID 409 (D): H 9.020 9.020 9.342 -0.322 RESID 410 (Y): N 122.830 122.830 122.265 0.565 RESID 410 (Y): HA 4.800 4.800 4.709 0.091 RESID 410 (Y): C 172.800 172.800 174.059 -1.259 RESID 410 (Y): CA 57.170 57.170 57.444 -0.274 RESID 410 (Y): CB 42.630 42.630 39.653 2.977 RESID 410 (Y): H 8.500 8.500 8.498 0.002 RESID 411 (I): N 128.910 128.910 123.175 5.735 RESID 411 (I): HA 3.860 3.860 4.263 -0.403 RESID 411 (I): C 173.280 173.280 174.742 -1.462 RESID 411 (I): CA 60.510 60.510 59.520 0.990 RESID 411 (I): CB 37.270 37.270 41.118 -3.848 RESID 411 (I): H 7.880 7.880 8.083 -0.203 RESID 412 (D): N 125.340 125.340 122.262 3.078 RESID 412 (D): HA 4.490 4.490 4.645 -0.155 RESID 412 (D): C 176.670 176.670 176.006 0.664 RESID 412 (D): CA 52.670 52.670 52.141 0.529 RESID 412 (D): CB 42.240 42.240 41.803 0.437 RESID 412 (D): H 7.770 7.770 8.221 -0.451 RESID 413 (E): N 119.050 119.050 118.225 0.825 RESID 413 (E): HA 4.180 4.180 4.114 0.066 RESID 413 (E): C 176.590 176.590 175.682 0.908 RESID 413 (E): CA 57.360 57.360 56.927 0.433 RESID 413 (E): CB 30.000 30.000 27.607 2.393 RESID 413 (E): H 8.430 8.430 8.607 -0.177 RESID 414 (N): N 118.870 118.870 123.079 -4.209 RESID 414 (N): HA 4.710 4.710 4.475 0.235 RESID 414 (N): C 176.010 176.010 176.437 -0.427 RESID 414 (N): CA 53.820 53.820 55.094 -1.274 RESID 414 (N): CB 39.090 39.090 39.060 0.029 RESID 414 (N): H 8.540 8.540 8.124 0.416 RESID 415 (S): N 116.160 116.160 114.952 1.208 RESID 415 (S): HA 4.380 4.380 4.270 0.110 RESID 415 (S): C 174.540 174.540 174.206 0.334 RESID 415 (S): CA 59.370 59.370 59.681 -0.311 RESID 415 (S): CB 63.580 63.580 63.221 0.359 RESID 415 (S): H 8.100 8.100 8.401 -0.301 RESID 416 (N): N 120.250 120.250 120.201 0.049 RESID 416 (N): HA 4.460 4.460 4.595 -0.135 RESID 416 (N): C 179.190 179.190 174.687 4.503 RESID 416 (N): CA 53.530 53.530 53.121 0.409 RESID 416 (N): CB 38.510 38.510 38.993 -0.484 RESID 416 (N): H 8.290 8.290 8.124 0.166 RESID 417 (Q): N 119.880 119.880 119.712 0.168 RESID 417 (Q): C 176.110 176.110 174.498 1.612 RESID 417 (Q): CA 55.920 55.920 56.274 -0.354 RESID 417 (Q): CB 29.240 29.240 29.479 -0.239 RESID 417 (Q): H 8.120 8.120 8.524 -0.404 RESID 418 (I): N 120.870 120.870 120.611 0.259 RESID 418 (I): C 176.090 176.090 173.726 2.364 RESID 418 (I): CA 61.660 61.660 59.681 1.979 RESID 418 (I): CB 38.510 38.510 41.686 -3.176 RESID 418 (I): H 7.990 7.990 8.132 -0.142 RESID 419 (N): N 122.310 122.310 124.694 -2.384 RESID 419 (N): HA 4.700 4.700 4.669 0.031 RESID 419 (N): C 175.480 175.480 175.339 0.141 RESID 419 (N): CA 53.150 53.150 53.623 -0.473 RESID 419 (N): CB 38.710 38.710 39.534 -0.824 RESID 419 (N): H 8.420 8.420 8.256 0.164 RESID 444 (L): N 121.140 121.140 121.115 0.025 RESID 444 (L): HA 4.260 4.260 4.468 -0.208 RESID 444 (L): C 177.220 177.220 176.060 1.160 RESID 444 (L): CA 55.540 55.540 56.116 -0.576 RESID 444 (L): CB 42.150 42.150 41.090 1.060 RESID 444 (L): H 7.910 7.910 8.204 -0.294 RESID 445 (I): N 120.760 120.760 124.848 -4.088 RESID 445 (I): HA 4.110 4.110 4.368 -0.258 RESID 445 (I): C 176.160 176.160 174.150 2.010 RESID 445 (I): CA 61.180 61.180 60.686 0.494 RESID 445 (I): CB 38.420 38.420 41.273 -2.853 RESID 445 (I): H 7.910 7.910 8.185 -0.275 RESID 446 (Q): N 123.860 123.860 126.070 -2.210 RESID 446 (Q): HA 4.270 4.270 4.653 -0.383 RESID 446 (Q): C 175.830 175.830 174.784 1.046 RESID 446 (Q): CA 55.830 55.830 55.700 0.130 RESID 446 (Q): CB 29.330 29.330 29.721 -0.391 RESID 446 (Q): H 8.310 8.310 8.531 -0.221 RESID 447 (Q): N 121.390 121.390 122.943 -1.553 RESID 447 (Q): HA 4.220 4.220 4.405 -0.185 RESID 447 (Q): C 175.620 175.620 175.761 -0.141 RESID 447 (Q): CA 56.110 56.110 55.927 0.183 RESID 447 (Q): CB 29.620 29.620 30.282 -0.662 RESID 447 (Q): H 8.370 8.370 8.661 -0.291 RESID 448 (D): N 120.410 120.410 120.691 -0.281 RESID 448 (D): HA 4.490 4.490 4.476 0.014 RESID 448 (D): C 175.910 175.910 176.795 -0.885 RESID 448 (D): CA 54.390 54.390 56.039 -1.649 RESID 448 (D): CB 41.100 41.100 40.959 0.141 RESID 448 (D): H 8.250 8.250 8.653 -0.403 RESID 449 (Q): N 118.730 118.730 117.579 1.151 RESID 449 (Q): HA 4.140 4.140 4.350 -0.210 RESID 449 (Q): C 175.300 175.300 175.450 -0.150 RESID 449 (Q): CA 55.910 55.910 55.351 0.559 RESID 449 (Q): CB 29.000 29.000 28.932 0.068 RESID 449 (Q): H 8.180 8.180 8.288 -0.108 RESID 450 (H): N 120.250 120.250 120.920 -0.670 RESID 450 (H): HA 4.060 4.060 4.749 -0.689 RESID 450 (H): C 172.940 172.940 173.385 -0.445 RESID 450 (H): CA 54.030 54.030 54.008 0.022 RESID 450 (H): CB 29.590 29.590 31.275 -1.685 RESID 450 (H): H 7.990 7.990 7.773 0.217 RESID 451 (P): HA 4.380 4.380 4.362 0.018 RESID 451 (P): C 176.340 176.340 175.898 0.442 RESID 451 (P): CA 63.250 63.250 62.805 0.445 RESID 451 (P): CB 32.190 32.190 32.420 -0.230 RESID 452 (Q): N 120.050 120.050 122.184 -2.134 RESID 452 (Q): HA 4.560 4.560 4.118 0.442 RESID 452 (Q): C 177.270 177.270 176.892 0.378 RESID 452 (Q): CA 54.330 54.330 55.096 -0.766 RESID 452 (Q): CB 30.580 30.580 28.862 1.718 RESID 452 (Q): H 8.830 8.830 8.280 0.550 RESID 453 (L): N 123.880 123.880 118.695 5.185 RESID 453 (L): HA 3.460 3.460 4.189 -0.729 RESID 453 (L): C 178.170 178.170 178.222 -0.052 RESID 453 (L): CA 57.400 57.400 57.786 -0.386 RESID 453 (L): CB 40.780 40.780 40.899 -0.119 RESID 453 (L): H 8.570 8.570 8.365 0.205 RESID 454 (N): N 113.340 113.340 117.246 -3.906 RESID 454 (N): HA 4.490 4.490 4.629 -0.139 RESID 454 (N): C 175.180 175.180 174.804 0.376 RESID 454 (N): CA 54.530 54.530 53.451 1.079 RESID 454 (N): CB 37.310 37.310 36.549 0.761 RESID 454 (N): H 8.250 8.250 8.429 -0.179 RESID 455 (D): N 116.700 116.700 120.843 -4.143 RESID 455 (D): HA 4.500 4.500 4.511 -0.011 RESID 455 (D): C 176.370 176.370 176.767 -0.397 RESID 455 (D): CA 55.820 55.820 56.997 -1.177 RESID 455 (D): CB 41.070 41.070 41.818 -0.748 RESID 455 (D): H 7.540 7.540 8.275 -0.735 RESID 456 (L): N 118.870 118.870 118.479 0.391 RESID 456 (L): HA 4.290 4.290 4.481 -0.191 RESID 456 (L): C 176.110 176.110 176.509 -0.399 RESID 456 (L): CA 55.720 55.720 55.159 0.561 RESID 456 (L): CB 43.550 43.550 43.405 0.145 RESID 456 (L): H 7.540 7.540 7.576 -0.036 RESID 457 (L): N 119.550 119.550 117.841 1.709 RESID 457 (L): HA 4.470 4.470 4.520 -0.050 RESID 457 (L): C 175.030 175.030 175.473 -0.443 RESID 457 (L): CA 53.140 53.140 54.035 -0.895 RESID 457 (L): CB 44.540 44.540 44.868 -0.328 RESID 457 (L): H 7.770 7.770 7.995 -0.225 RESID 458 (K): N 119.380 119.380 120.169 -0.789 RESID 458 (K): HA 4.350 4.350 4.589 -0.239 RESID 458 (K): C 175.560 175.560 176.053 -0.493 RESID 458 (K): CA 53.240 53.240 54.510 -1.270 RESID 458 (K): CB 33.850 33.850 33.822 0.028 RESID 458 (K): H 7.330 7.330 8.176 -0.846 RESID 459 (E): N 118.410 118.410 122.373 -3.963 RESID 459 (E): HA 3.930 3.930 4.343 -0.413 RESID 459 (E): C 178.260 178.260 176.988 1.272 RESID 459 (E): CA 57.790 57.790 57.402 0.388 RESID 459 (E): CB 29.400 29.400 29.971 -0.571 RESID 459 (E): H 8.240 8.240 8.549 -0.309 RESID 460 (G): N 112.360 112.360 112.809 -0.449 RESID 460 (G): C 173.170 173.170 172.484 0.686 RESID 460 (G): CA 46.320 46.320 44.794 1.526 RESID 460 (G): H 9.010 9.010 8.593 0.417 RESID 461 (Q): N 114.220 114.220 115.447 -1.227 RESID 461 (Q): HA 5.720 5.720 4.710 1.010 RESID 461 (Q): C 174.610 174.610 173.414 1.196 RESID 461 (Q): CA 53.140 53.140 54.267 -1.127 RESID 461 (Q): CB 31.570 31.570 32.568 -0.998 RESID 461 (Q): H 7.480 7.480 7.653 -0.173 RESID 462 (A): N 121.530 121.530 121.738 -0.208 RESID 462 (A): HA 5.500 5.500 4.865 0.635 RESID 462 (A): C 175.350 175.350 175.016 0.334 RESID 462 (A): CA 50.180 50.180 50.708 -0.528 RESID 462 (A): CB 23.760 23.760 22.450 1.310 RESID 462 (A): H 9.290 9.290 8.694 0.596 RESID 463 (M): N 121.620 121.620 120.475 1.145 RESID 463 (M): HA 5.030 5.030 5.227 -0.197 RESID 463 (M): C 174.100 174.100 174.468 -0.368 RESID 463 (M): CA 53.640 53.640 52.865 0.775 RESID 463 (M): CB 35.530 35.530 36.466 -0.936 RESID 463 (M): H 8.930 8.930 9.203 -0.273 RESID 464 (I): N 128.440 128.440 124.275 4.165 RESID 464 (I): HA 4.730 4.730 4.496 0.234 RESID 464 (I): C 173.160 173.160 172.429 0.731 RESID 464 (I): CA 57.300 57.300 59.452 -2.152 RESID 464 (I): CB 36.520 36.520 41.108 -4.588 RESID 464 (I): H 8.950 8.950 8.284 0.666 RESID 465 (R): N 125.870 125.870 128.817 -2.947 RESID 465 (R): HA 5.040 5.040 5.378 -0.338 RESID 465 (R): C 175.820 175.820 175.001 0.819 RESID 465 (R): CA 54.030 54.030 53.761 0.269 RESID 465 (R): CB 34.340 34.340 34.299 0.041 RESID 465 (R): H 8.650 8.650 9.062 -0.412 RESID 466 (F): N 125.750 125.750 123.510 2.240 RESID 466 (F): HA 4.810 4.810 4.722 0.088 RESID 466 (F): C 175.730 175.730 175.988 -0.258 RESID 466 (F): CA 58.780 58.780 56.910 1.870 RESID 466 (F): CB 39.880 39.880 40.530 -0.650 RESID 466 (F): H 9.030 9.030 8.848 0.182 RESID 467 (Q): N 117.830 117.830 119.159 -1.329 RESID 467 (Q): HA 4.160 4.160 4.300 -0.140 RESID 467 (Q): C 176.420 176.420 174.577 1.843 RESID 467 (Q): CA 58.560 58.560 57.059 1.501 RESID 467 (Q): CB 29.850 29.850 29.154 0.696 RESID 467 (Q): H 10.380 10.380 8.568 1.812 RESID 468 (N): N 107.540 107.540 116.298 -8.758 RESID 468 (N): HA 4.720 4.720 4.892 -0.172 RESID 468 (N): C 175.230 175.230 175.066 0.164 RESID 468 (N): CA 52.650 52.650 52.688 -0.038 RESID 468 (N): CB 39.880 39.880 41.593 -1.713 RESID 468 (N): H 7.640 7.640 7.924 -0.284 RESID 469 (S): N 115.180 115.180 119.584 -4.404 RESID 469 (S): HA 4.420 4.420 4.106 0.314 RESID 469 (S): C 176.800 176.800 175.549 1.251 RESID 469 (S): CA 60.070 60.070 62.213 -2.143 RESID 469 (S): CB 63.240 63.240 63.201 0.039 RESID 469 (S): H 8.950 8.950 8.854 0.096 RESID 470 (D): N 123.980 123.980 121.278 2.702 RESID 470 (D): HA 4.360 4.360 4.180 0.180 RESID 470 (D): C 178.580 178.580 178.047 0.533 RESID 470 (D): CA 57.400 57.400 58.042 -0.642 RESID 470 (D): CB 40.180 40.180 39.808 0.372 RESID 470 (D): H 8.100 8.100 8.796 -0.696 RESID 471 (E): N 118.670 118.670 119.804 -1.134 RESID 471 (E): HA 3.350 3.350 3.539 -0.189 RESID 471 (E): C 176.700 176.700 178.378 -1.678 RESID 471 (E): CA 59.540 59.540 58.921 0.619 RESID 471 (E): CB 28.190 28.190 28.607 -0.417 RESID 471 (E): H 8.060 8.060 8.044 0.016 RESID 472 (Q): N 119.700 119.700 118.638 1.062 RESID 472 (Q): HA 4.470 4.470 2.183 2.287 RESID 472 (Q): C 177.220 177.220 177.756 -0.536 RESID 472 (Q): CA 60.470 60.470 57.897 2.573 RESID 472 (Q): CB 27.220 27.220 27.541 -0.321 RESID 472 (Q): H 7.290 7.290 7.604 -0.314 RESID 473 (R): N 117.140 117.140 119.167 -2.027 RESID 473 (R): HA 3.680 3.680 3.776 -0.096 RESID 473 (R): C 180.000 180.000 178.533 1.467 RESID 473 (R): CA 59.480 59.480 59.291 0.189 RESID 473 (R): CB 29.790 29.790 29.832 -0.042 RESID 473 (R): H 7.530 7.530 7.649 -0.119 RESID 474 (L): N 120.880 120.880 119.677 1.203 RESID 474 (L): HA 3.850 3.850 3.948 -0.098 RESID 474 (L): C 179.900 179.900 179.173 0.727 RESID 474 (L): CA 57.500 57.500 58.801 -1.301 RESID 474 (L): CB 40.780 40.780 41.837 -1.057 RESID 474 (L): H 7.610 7.610 7.883 -0.273 RESID 475 (A): N 123.820 123.820 120.497 3.323 RESID 475 (A): HA 3.830 3.830 4.199 -0.369 RESID 475 (A): C 179.610 179.610 179.531 0.079 RESID 475 (A): CA 55.820 55.820 55.230 0.590 RESID 475 (A): CB 18.610 18.610 18.253 0.357 RESID 475 (A): H 8.100 8.100 7.901 0.199 RESID 476 (I): N 115.850 115.850 120.653 -4.803 RESID 476 (I): HA 3.510 3.510 3.580 -0.070 RESID 476 (I): C 177.940 177.940 177.362 0.578 RESID 476 (I): CA 64.420 64.420 65.539 -1.119 RESID 476 (I): CB 37.010 37.010 38.024 -1.014 RESID 476 (I): H 7.800 7.800 7.880 -0.080 RESID 477 (Q): N 118.010 118.010 118.675 -0.665 RESID 477 (Q): HA 3.880 3.880 3.881 -0.001 RESID 477 (Q): C 178.710 178.710 178.466 0.244 RESID 477 (Q): CA 58.880 58.880 59.201 -0.321 RESID 477 (Q): CB 28.310 28.310 28.507 -0.197 RESID 477 (Q): H 7.740 7.740 8.250 -0.510 RESID 478 (K): N 118.840 118.840 120.049 -1.209 RESID 478 (K): HA 3.850 3.850 4.213 -0.363 RESID 478 (K): C 177.450 177.450 178.760 -1.310 RESID 478 (K): CA 58.390 58.390 57.930 0.460 RESID 478 (K): CB 32.270 32.270 32.338 -0.068 RESID 478 (K): H 7.770 7.770 7.393 0.377 RESID 479 (L): N 116.700 116.700 118.768 -2.068 RESID 479 (L): HA 4.460 4.460 3.984 0.476 RESID 479 (L): C 175.930 175.930 179.007 -3.077 RESID 479 (L): CA 58.590 58.590 57.995 0.595 RESID 479 (L): CB 39.390 39.390 41.930 -2.540 RESID 479 (L): H 7.440 7.440 8.291 -0.851 RESID 480 (L): C 173.840 173.840 178.376 -4.536 RESID 480 (L): CA 61.390 61.390 57.337 4.053 RESID 480 (L): CB 38.440 38.440 41.490 -3.050 RESID 481 (N): N 122.370 122.370 115.540 6.830 RESID 481 (N): C 177.050 177.050 174.920 2.130 RESID 481 (N): CA 53.190 53.190 55.694 -2.503 RESID 481 (N): CB 38.700 38.700 37.236 1.464 RESID 481 (N): H 8.470 8.470 7.852 0.618 RESID 485 (N): HA 4.670 4.670 4.465 0.205 RESID 485 (N): CA 53.440 53.440 53.863 -0.423 RESID 485 (N): CB 38.640 38.640 38.789 -0.149 RESID 486 (K): N 120.240 120.240 121.755 -1.515 RESID 486 (K): HA 4.260 4.260 4.447 -0.187 RESID 486 (K): C 176.130 176.130 176.218 -0.088 RESID 486 (K): CA 56.120 56.120 55.882 0.238 RESID 486 (K): CB 29.270 29.270 33.369 -4.099 RESID 486 (K): H 8.170 8.170 8.375 -0.205 RESID 487 (L): N 121.280 121.280 123.627 -2.347 RESID 487 (L): HA 4.050 4.050 4.288 -0.238 RESID 487 (L): C 176.060 176.060 175.698 0.362 RESID 487 (L): CA 61.460 61.460 55.450 6.010 RESID 487 (L): CB 38.500 38.500 42.009 -3.509 RESID 487 (L): H 8.040 8.040 8.522 -0.482 RESID 488 (Q): N 123.190 123.190 120.592 2.598 RESID 488 (Q): HA 5.170 5.170 4.887 0.283 RESID 488 (Q): C 172.170 172.170 174.710 -2.540 RESID 488 (Q): CA 54.070 54.070 54.699 -0.629 RESID 488 (Q): CB 33.270 33.270 32.228 1.042 RESID 488 (Q): H 8.110 8.110 8.242 -0.132 RESID 489 (I): N 116.500 116.500 121.691 -5.191 RESID 489 (I): HA 4.470 4.470 4.515 -0.045 RESID 489 (I): C 171.910 171.910 173.557 -1.647 RESID 489 (I): CA 59.580 59.580 60.142 -0.562 RESID 489 (I): CB 42.660 42.660 42.478 0.182 RESID 489 (I): H 8.620 8.620 8.559 0.061 RESID 490 (E): N 128.900 128.900 128.884 0.016 RESID 490 (E): HA 4.900 4.900 5.198 -0.298 RESID 490 (E): C 175.760 175.760 175.516 0.244 RESID 490 (E): CA 55.220 55.220 55.093 0.127 RESID 490 (E): CB 30.780 30.780 30.776 0.004 RESID 490 (E): H 8.470 8.470 8.482 -0.012 RESID 491 (I): N 126.060 126.060 122.559 3.501 RESID 491 (I): HA 4.010 4.010 4.503 -0.493 RESID 491 (I): C 174.900 174.900 175.789 -0.889 RESID 491 (I): CA 60.960 60.960 59.718 1.242 RESID 491 (I): CB 40.680 40.680 40.713 -0.033 RESID 491 (I): H 8.800 8.800 8.953 -0.153 RESID 492 (R): N 126.620 126.620 129.005 -2.385 RESID 492 (R): HA 3.740 3.740 3.985 -0.245 RESID 492 (R): C 176.470 176.470 175.938 0.532 RESID 492 (R): CA 57.100 57.100 56.661 0.439 RESID 492 (R): CB 29.100 29.100 28.247 0.853 RESID 492 (R): H 9.060 9.060 9.315 -0.255 RESID 493 (G): N 103.390 103.390 104.576 -1.186 RESID 493 (G): C 173.460 173.460 173.692 -0.232 RESID 493 (G): CA 45.620 45.620 45.107 0.513 RESID 493 (G): H 8.620 8.620 8.675 -0.055 RESID 494 (Q): N 120.430 120.430 117.919 2.511 RESID 494 (Q): HA 4.580 4.580 4.613 -0.033 RESID 494 (Q): C 174.240 174.240 174.327 -0.087 RESID 494 (Q): CA 53.390 53.390 54.178 -0.788 RESID 494 (Q): CB 31.020 31.020 32.533 -1.513 RESID 494 (Q): H 7.890 7.890 7.839 0.051 RESID 495 (I): N 124.090 124.090 121.838 2.252 RESID 495 (I): HA 3.940 3.940 4.164 -0.224 RESID 495 (I): C 176.390 176.390 176.024 0.366 RESID 495 (I): CA 61.260 61.260 61.680 -0.420 RESID 495 (I): CB 36.420 36.420 37.757 -1.337 RESID 495 (I): H 8.620 8.620 8.319 0.301 RESID 496 (C): N 129.840 129.840 127.493 2.347 RESID 496 (C): HA 4.580 4.580 4.684 -0.104 RESID 496 (C): C 173.630 173.630 173.217 0.413 RESID 496 (C): CA 58.170 58.170 56.982 1.188 RESID 496 (C): CB 28.580 28.580 31.903 -3.323 RESID 496 (C): H 9.150 9.150 9.167 -0.017 RESID 497 (D): N 122.830 122.830 121.647 1.183 RESID 497 (D): HA 4.770 4.770 4.931 -0.161 RESID 497 (D): C 173.690 173.690 174.326 -0.636 RESID 497 (D): CA 55.620 55.620 54.318 1.302 RESID 497 (D): CB 42.460 42.460 44.027 -1.567 RESID 497 (D): H 7.520 7.520 8.318 -0.798 RESID 498 (V): N 118.890 118.890 121.512 -2.622 RESID 498 (V): HA 4.680 4.680 4.643 0.037 RESID 498 (V): C 174.020 174.020 173.965 0.055 RESID 498 (V): CA 60.520 60.520 59.748 0.772 RESID 498 (V): CB 33.660 33.660 34.952 -1.292 RESID 498 (V): H 7.550 7.550 7.780 -0.230 RESID 499 (I): N 127.760 127.760 126.101 1.659 RESID 499 (I): HA 4.300 4.300 4.528 -0.228 RESID 499 (I): C 175.520 175.520 175.525 -0.005 RESID 499 (I): CA 59.640 59.640 60.300 -0.660 RESID 499 (I): CB 39.230 39.230 39.435 -0.205 RESID 499 (I): H 9.460 9.460 9.110 0.350 RESID 500 (S): N 119.210 119.210 120.765 -1.555 RESID 500 (S): HA 4.570 4.570 4.459 0.111 RESID 500 (S): C 173.560 173.560 173.843 -0.283 RESID 500 (S): CA 58.390 58.390 58.606 -0.216 RESID 500 (S): CB 64.520 64.520 63.329 1.191 RESID 500 (S): H 8.700 8.700 8.788 -0.088 RESID 501 (T): N 117.710 117.710 116.253 1.457 RESID 501 (T): HA 4.470 4.470 4.457 0.013 RESID 501 (T): C 173.060 173.060 173.144 -0.084 RESID 501 (T): CA 60.270 60.270 61.873 -1.603 RESID 501 (T): CB 69.370 69.370 70.852 -1.482 RESID 501 (T): H 7.330 7.330 7.567 -0.237 RESID 502 (I): N 127.790 127.790 127.077 0.713 RESID 502 (I): HA 4.300 4.300 4.402 -0.102 RESID 502 (I): C 173.920 173.920 173.976 -0.056 RESID 502 (I): CA 56.710 56.710 57.588 -0.878 RESID 502 (I): CB 37.410 37.410 39.470 -2.060 RESID 502 (I): H 8.460 8.460 8.482 -0.022 RESID 503 (P): HA 4.540 4.540 4.408 0.132 RESID 503 (P): C 177.110 177.110 177.649 -0.539 RESID 503 (P): CA 63.140 63.140 62.457 0.683 RESID 503 (P): CB 33.060 33.060 32.582 0.478 RESID 504 (E): N 123.010 123.010 121.767 1.243 RESID 504 (E): HA 4.090 4.090 3.788 0.302 RESID 504 (E): C 178.540 178.540 178.306 0.234 RESID 504 (E): CA 60.270 60.270 60.618 -0.348 RESID 504 (E): CB 29.990 29.990 29.425 0.565 RESID 504 (E): H 8.820 8.820 8.852 -0.032 RESID 505 (D): N 117.450 117.450 118.579 -1.129 RESID 505 (D): HA 4.310 4.310 4.363 -0.053 RESID 505 (D): C 177.890 177.890 179.043 -1.153 RESID 505 (D): CA 57.100 57.100 57.579 -0.479 RESID 505 (D): CB 39.390 39.390 40.191 -0.801 RESID 505 (D): H 8.920 8.920 8.666 0.254 RESID 506 (E): N 121.960 121.960 119.022 2.938 RESID 506 (E): HA 4.040 4.040 4.191 -0.151 RESID 506 (E): C 178.590 178.590 178.591 -0.001 RESID 506 (E): CA 59.080 59.080 59.014 0.066 RESID 506 (E): CB 29.690 29.690 29.591 0.099 RESID 506 (E): H 7.140 7.140 7.574 -0.434 RESID 507 (E): N 120.960 120.960 121.307 -0.347 RESID 507 (E): HA 3.770 3.770 3.985 -0.215 RESID 507 (E): C 177.900 177.900 178.769 -0.869 RESID 507 (E): CA 60.370 60.370 60.117 0.253 RESID 507 (E): CB 29.990 29.990 29.494 0.496 RESID 507 (E): H 8.480 8.480 8.667 -0.187 RESID 508 (K): N 118.640 118.640 117.812 0.828 RESID 508 (K): HA 4.080 4.080 4.149 -0.069 RESID 508 (K): C 179.300 179.300 179.495 -0.195 RESID 508 (K): CA 60.170 60.170 59.514 0.656 RESID 508 (K): CB 32.170 32.170 31.782 0.388 RESID 508 (K): H 8.300 8.300 8.548 -0.248 RESID 509 (N): N 117.400 117.400 118.934 -1.534 RESID 509 (N): HA 4.530 4.530 4.547 -0.017 RESID 509 (N): C 177.830 177.830 177.933 -0.103 RESID 509 (N): CA 55.820 55.820 56.161 -0.341 RESID 509 (N): CB 37.810 37.810 38.917 -1.107 RESID 509 (N): H 8.100 8.100 7.703 0.397 RESID 510 (Y): N 122.870 122.870 122.114 0.756 RESID 510 (Y): HA 4.080 4.080 4.398 -0.318 RESID 510 (Y): C 177.060 177.060 177.602 -0.542 RESID 510 (Y): CA 62.250 62.250 62.022 0.228 RESID 510 (Y): CB 37.610 37.610 38.599 -0.989 RESID 510 (Y): H 8.530 8.530 8.633 -0.103 RESID 511 (W): N 118.790 118.790 119.630 -0.840 RESID 511 (W): HA 4.130 4.130 4.054 0.076 RESID 511 (W): C 178.810 178.810 178.716 0.094 RESID 511 (W): CA 60.960 60.960 61.446 -0.486 RESID 511 (W): CB 28.760 28.760 29.018 -0.258 RESID 511 (W): H 8.400 8.400 9.230 -0.830 RESID 512 (N): N 118.220 118.220 116.745 1.475 RESID 512 (N): HA 4.510 4.510 4.367 0.143 RESID 512 (N): C 176.820 176.820 177.580 -0.760 RESID 512 (N): CA 56.040 56.040 56.726 -0.686 RESID 512 (N): CB 38.300 38.300 38.469 -0.169 RESID 512 (N): H 8.200 8.200 8.166 0.034 RESID 513 (Y): N 121.380 121.380 121.431 -0.051 RESID 513 (Y): HA 4.120 4.120 4.187 -0.067 RESID 513 (Y): C 177.060 177.060 177.619 -0.559 RESID 513 (Y): CA 60.800 60.800 61.066 -0.267 RESID 513 (Y): CB 37.610 37.610 38.336 -0.726 RESID 513 (Y): H 7.740 7.740 8.078 -0.338 RESID 514 (I): N 116.890 116.890 115.308 1.582 RESID 514 (I): HA 3.140 3.140 3.098 0.042 RESID 514 (I): C 178.210 178.210 177.704 0.506 RESID 514 (I): CA 62.740 62.740 64.582 -1.842 RESID 514 (I): CB 36.580 36.580 36.577 0.003 RESID 514 (I): H 7.750 7.750 8.598 -0.848 RESID 515 (K): N 118.990 118.990 119.950 -0.960 RESID 515 (K): HA 3.830 3.830 3.956 -0.126 RESID 515 (K): C 177.480 177.480 177.530 -0.050 RESID 515 (K): CA 58.380 58.380 58.789 -0.409 RESID 515 (K): CB 32.270 32.270 32.233 0.037 RESID 515 (K): H 7.720 7.720 7.957 -0.237 RESID 516 (F): N 116.320 116.320 118.760 -2.440 RESID 516 (F): HA 4.410 4.410 4.434 -0.024 RESID 516 (F): C 175.710 175.710 176.679 -0.969 RESID 516 (F): CA 58.450 58.450 59.817 -1.367 RESID 516 (F): CB 39.290 39.290 40.632 -1.342 RESID 516 (F): H 7.370 7.370 7.972 -0.602 RESID 517 (K): N 121.590 121.590 118.464 3.126 RESID 517 (K): HA 3.990 3.990 4.211 -0.221 RESID 517 (K): C 176.030 176.030 177.794 -1.764 RESID 517 (K): CA 56.410 56.410 58.328 -1.918 RESID 517 (K): CB 32.120 32.120 32.877 -0.757 RESID 517 (K): H 7.470 7.470 8.286 -0.816 RESID 518 (K): N 122.980 122.980 117.370 5.610 RESID 518 (K): HA 4.160 4.160 4.288 -0.128 RESID 518 (K): C 175.510 175.510 176.664 -1.154 RESID 518 (K): CA 56.210 56.210 56.242 -0.032 RESID 518 (K): CB 32.760 32.760 33.403 -0.643 RESID 518 (K): H 8.160 8.160 8.185 -0.025 N HA C CA CB H RESID 370 (S): 1.506 -0.492 -0.162 0.363 -0.613 -0.050 RESID 371 (I): 0.957 0.138 -0.106 -0.915 0.651 -0.551 RESID 372 (D): 4.288 -0.252 1.285 1.170 -0.809 0.270 RESID 373 (V): 0.191 -0.265 0.293 0.538 -1.407 -0.413 RESID 374 (E): -0.589 -0.573 0.057 0.466 -1.550 -0.309 RESID 375 (I): 4.040 -1.721 -0.469 1.783 -0.467 -0.413 RESID 376 (K): 4.659 -0.233 -1.388 -1.132 0.587 -2.192 RESID 377 (Q): 0.238 0.014 -0.023 -0.795 0.554 -0.247 RESID 378 (N): -0.313 0.243 -3.084 -0.269 -0.036 1.043 RESID 379 (C): -7.356 0.517 0.676 0.611 4.812 0.114 RESID 380 (L): -0.574 0.480 3.892 0.759 -1.158 0.655 RESID 381 (I): -6.080 0.061 -0.690 1.883 -0.556 0.534 RESID 382 (K): -0.196 0.573 0.287 -0.459 1.023 0.265 RESID 383 (I): 1.901 -0.200 1.925 0.590 -1.787 0.811 RESID 384 (I): -3.934 0.206 -1.381 1.096 0.131 -0.286 RESID 385 (N): -2.579 -0.141 1.123 0.110 -0.405 -0.284 RESID 386 (I): 1.144 0.003 1.600 3.378 1.537 1.606 RESID 387 (P): ----- -0.114 1.736 0.265 -0.517 ----- RESID 388 (Q): 0.164 0.157 -1.175 0.219 -0.786 0.668 RESID 389 (G): -1.058 ----- -0.036 -0.980 ----- 0.499 RESID 390 (T): -0.191 -0.123 0.438 0.241 -0.847 -0.524 RESID 391 (L): 6.369 0.222 0.347 2.048 0.400 1.314 RESID 392 (K): 3.636 -0.523 0.354 1.694 -0.144 1.018 RESID 393 (A): -5.688 -0.105 0.830 -0.282 0.251 0.135 RESID 394 (E): -2.519 -0.167 0.077 0.161 0.921 -0.459 RESID 395 (V): 1.396 -0.391 -1.117 -0.303 -0.340 -0.049 RESID 396 (V): -2.242 -0.393 -1.374 0.520 0.534 -0.264 RESID 397 (L): -3.169 -0.112 -0.166 -0.187 0.799 -0.534 RESID 398 (A): -2.546 0.102 0.519 -0.380 0.225 -1.029 RESID 399 (V): 1.271 -0.624 0.475 -0.437 -0.112 0.099 RESID 400 (R): 2.884 0.361 0.254 0.771 0.837 0.327 RESID 401 (H): -2.584 0.120 -0.642 -0.529 0.451 -1.207 RESID 402 (L): -4.105 -0.265 -0.518 -0.821 -1.825 0.282 RESID 403 (G): -0.936 ----- 0.417 0.481 ----- -1.055 RESID 404 (Y): 0.331 0.131 3.043 -0.258 -0.936 0.382 RESID 405 (E): 3.750 -0.087 1.178 1.829 -0.263 0.917 RESID 406 (F): -4.240 0.549 -1.502 0.980 1.158 0.656 RESID 407 (Y): -2.623 -0.146 -1.009 -1.959 3.479 1.020 RESID 408 (C): ----- 0.247 -1.360 -0.316 -1.274 ----- RESID 409 (D): 6.639 0.191 -0.684 0.648 -0.053 -0.322 RESID 410 (Y): 0.565 0.091 -1.259 -0.274 2.977 0.002 RESID 411 (I): 5.735 -0.403 -1.462 0.990 -3.848 -0.203 RESID 412 (D): 3.078 -0.155 0.664 0.529 0.437 -0.451 RESID 413 (E): 0.825 0.066 0.908 0.433 2.393 -0.177 RESID 414 (N): -4.209 0.235 -0.427 -1.274 0.029 0.416 RESID 415 (S): 1.208 0.110 0.334 -0.311 0.359 -0.301 RESID 416 (N): 0.049 -0.135 4.503 0.409 -0.484 0.166 RESID 417 (Q): 0.168 ----- 1.612 -0.354 -0.239 -0.404 RESID 418 (I): 0.259 ----- 2.364 1.979 -3.176 -0.142 RESID 419 (N): -2.384 0.031 0.141 -0.473 -0.824 0.164 RESID 444 (L): 0.025 -0.208 1.160 -0.576 1.060 -0.294 RESID 445 (I): -4.088 -0.258 2.010 0.494 -2.853 -0.275 RESID 446 (Q): -2.210 -0.383 1.046 0.130 -0.391 -0.221 RESID 447 (Q): -1.553 -0.185 -0.141 0.183 -0.662 -0.291 RESID 448 (D): -0.281 0.014 -0.885 -1.649 0.141 -0.403 RESID 449 (Q): 1.151 -0.210 -0.150 0.559 0.068 -0.108 RESID 450 (H): -0.670 -0.689 -0.445 0.022 -1.685 0.217 RESID 451 (P): ----- 0.018 0.442 0.445 -0.230 ----- RESID 452 (Q): -2.134 0.442 0.378 -0.766 1.718 0.550 RESID 453 (L): 5.185 -0.729 -0.052 -0.386 -0.119 0.205 RESID 454 (N): -3.906 -0.139 0.376 1.079 0.761 -0.179 RESID 455 (D): -4.143 -0.011 -0.397 -1.177 -0.748 -0.735 RESID 456 (L): 0.391 -0.191 -0.399 0.561 0.145 -0.036 RESID 457 (L): 1.709 -0.050 -0.443 -0.895 -0.328 -0.225 RESID 458 (K): -0.789 -0.239 -0.493 -1.270 0.028 -0.846 RESID 459 (E): -3.963 -0.413 1.272 0.388 -0.571 -0.309 RESID 460 (G): -0.449 ----- 0.686 1.526 ----- 0.417 RESID 461 (Q): -1.227 1.010 1.196 -1.127 -0.998 -0.173 RESID 462 (A): -0.208 0.635 0.334 -0.528 1.310 0.596 RESID 463 (M): 1.145 -0.197 -0.368 0.775 -0.936 -0.273 RESID 464 (I): 4.165 0.234 0.731 -2.152 -4.588 0.666 RESID 465 (R): -2.947 -0.338 0.819 0.269 0.041 -0.412 RESID 466 (F): 2.240 0.088 -0.258 1.870 -0.650 0.182 RESID 467 (Q): -1.329 -0.140 1.843 1.501 0.696 1.812 RESID 468 (N): -8.758 -0.172 0.164 -0.038 -1.713 -0.284 RESID 469 (S): -4.404 0.314 1.251 -2.143 0.039 0.096 RESID 470 (D): 2.702 0.180 0.533 -0.642 0.372 -0.696 RESID 471 (E): -1.134 -0.189 -1.678 0.619 -0.417 0.016 RESID 472 (Q): 1.062 2.287 -0.536 2.573 -0.321 -0.314 RESID 473 (R): -2.027 -0.096 1.467 0.189 -0.042 -0.119 RESID 474 (L): 1.203 -0.098 0.727 -1.301 -1.057 -0.273 RESID 475 (A): 3.323 -0.369 0.079 0.590 0.357 0.199 RESID 476 (I): -4.803 -0.070 0.578 -1.119 -1.014 -0.080 RESID 477 (Q): -0.665 -0.001 0.244 -0.321 -0.197 -0.510 RESID 478 (K): -1.209 -0.363 -1.310 0.460 -0.068 0.377 RESID 479 (L): -2.068 0.476 -3.077 0.595 -2.540 -0.851 RESID 480 (L): ----- ----- -4.536 4.053 -3.050 ----- RESID 481 (N): 6.830 ----- 2.130 -2.503 1.464 0.618 RESID 485 (N): ----- 0.205 ----- -0.423 -0.149 ----- RESID 486 (K): -1.515 -0.187 -0.088 0.238 -4.099 -0.205 RESID 487 (L): -2.347 -0.238 0.362 6.010 -3.509 -0.482 RESID 488 (Q): 2.598 0.283 -2.540 -0.629 1.042 -0.132 RESID 489 (I): -5.191 -0.045 -1.647 -0.562 0.182 0.061 RESID 490 (E): 0.016 -0.298 0.244 0.127 0.004 -0.012 RESID 491 (I): 3.501 -0.493 -0.889 1.242 -0.033 -0.153 RESID 492 (R): -2.385 -0.245 0.532 0.439 0.853 -0.255 RESID 493 (G): -1.186 ----- -0.232 0.513 ----- -0.055 RESID 494 (Q): 2.511 -0.033 -0.087 -0.788 -1.513 0.051 RESID 495 (I): 2.252 -0.224 0.366 -0.420 -1.337 0.301 RESID 496 (C): 2.347 -0.104 0.413 1.188 -3.323 -0.017 RESID 497 (D): 1.183 -0.161 -0.636 1.302 -1.567 -0.798 RESID 498 (V): -2.622 0.037 0.055 0.772 -1.292 -0.230 RESID 499 (I): 1.659 -0.228 -0.005 -0.660 -0.205 0.350 RESID 500 (S): -1.555 0.111 -0.283 -0.216 1.191 -0.088 RESID 501 (T): 1.457 0.013 -0.084 -1.603 -1.482 -0.237 RESID 502 (I): 0.713 -0.102 -0.056 -0.878 -2.060 -0.022 RESID 503 (P): ----- 0.132 -0.539 0.683 0.478 ----- RESID 504 (E): 1.243 0.302 0.234 -0.348 0.565 -0.032 RESID 505 (D): -1.129 -0.053 -1.153 -0.479 -0.801 0.254 RESID 506 (E): 2.938 -0.151 -0.001 0.066 0.099 -0.434 RESID 507 (E): -0.347 -0.215 -0.869 0.253 0.496 -0.187 RESID 508 (K): 0.828 -0.069 -0.195 0.656 0.388 -0.248 RESID 509 (N): -1.534 -0.017 -0.103 -0.341 -1.107 0.397 RESID 510 (Y): 0.756 -0.318 -0.542 0.228 -0.989 -0.103 RESID 511 (W): -0.840 0.076 0.094 -0.486 -0.258 -0.830 RESID 512 (N): 1.475 0.143 -0.760 -0.686 -0.169 0.034 RESID 513 (Y): -0.051 -0.067 -0.559 -0.267 -0.726 -0.338 RESID 514 (I): 1.582 0.042 0.506 -1.842 0.003 -0.848 RESID 515 (K): -0.960 -0.126 -0.050 -0.409 0.037 -0.237 RESID 516 (F): -2.440 -0.024 -0.969 -1.367 -1.342 -0.602 RESID 517 (K): 3.126 -0.221 -1.764 -1.918 -0.757 -0.816 RESID 518 (K): 5.610 -0.128 -1.154 -0.032 -0.643 -0.025 DATA CS_STAT_INFO N RMS: 2.906 ppm Count: 117 Average Difference: 0.123 +/- 2.915 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 123 Average Difference: 0.035 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 1.229 ppm Count: 122 Average Difference: -0.041 +/- 1.234 ppm DATA CS_STAT_INFO CA RMS: 1.196 ppm Count: 123 Average Difference: -0.119 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 1.410 ppm Count: 119 Average Difference: 0.338 +/- 1.375 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 117 Average Difference: 0.053 +/- 0.555 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 369 (V): N 121.230 121.230 120.880 0.350 RESID 369 (V): HA 4.100 4.100 4.341 -0.241 RESID 369 (V): C 175.940 175.940 174.968 0.972 RESID 369 (V): CA 62.050 62.050 62.328 -0.278 RESID 369 (V): CB 32.770 32.770 33.631 -0.861 RESID 369 (V): H 8.090 8.090 7.931 0.159 RESID 370 (S): N 119.420 119.420 120.309 -0.889 RESID 370 (S): HA 4.410 4.410 4.791 -0.381 RESID 370 (S): C 174.320 174.320 174.948 -0.628 RESID 370 (S): CA 58.120 58.120 57.867 0.252 RESID 370 (S): CB 63.670 63.670 64.711 -1.041 RESID 370 (S): H 8.280 8.280 8.401 -0.121 RESID 371 (I): N 122.200 122.200 120.912 1.288 RESID 371 (I): HA 4.110 4.110 3.980 0.130 RESID 371 (I): C 175.560 175.560 175.648 -0.088 RESID 371 (I): CA 61.090 61.090 62.206 -1.117 RESID 371 (I): CB 38.990 38.990 38.389 0.601 RESID 371 (I): H 8.080 8.080 8.491 -0.411 RESID 372 (D): N 124.040 124.040 118.945 5.095 RESID 372 (D): HA 4.550 4.550 4.753 -0.203 RESID 372 (D): C 175.960 175.960 174.454 1.506 RESID 372 (D): CA 54.390 54.390 53.502 0.888 RESID 372 (D): CB 41.190 41.190 41.567 -0.377 RESID 372 (D): H 8.250 8.250 8.054 0.196 RESID 373 (V): N 119.830 119.830 118.806 1.024 RESID 373 (V): HA 4.030 4.030 4.271 -0.241 RESID 373 (V): C 175.230 175.230 174.467 0.763 RESID 373 (V): CA 61.950 61.950 61.643 0.307 RESID 373 (V): CB 32.870 32.870 33.244 -0.374 RESID 373 (V): H 7.930 7.930 8.230 -0.300 RESID 374 (E): N 124.720 124.720 125.116 -0.396 RESID 374 (E): HA 4.120 4.120 4.645 -0.525 RESID 374 (E): C 175.510 175.510 175.172 0.338 RESID 374 (E): CA 55.920 55.920 55.379 0.541 RESID 374 (E): CB 30.380 30.380 32.247 -1.867 RESID 374 (E): H 8.190 8.190 8.372 -0.182 RESID 375 (I): N 122.280 122.280 118.080 4.200 RESID 375 (I): HA 2.690 2.690 4.420 -1.730 RESID 375 (I): C 175.380 175.380 176.047 -0.667 RESID 375 (I): CA 61.380 61.380 59.779 1.601 RESID 375 (I): CB 38.320 38.320 38.819 -0.499 RESID 375 (I): H 7.850 7.850 8.205 -0.355 RESID 376 (K): N 125.620 125.620 122.357 3.263 RESID 376 (K): HA 4.250 4.250 4.542 -0.292 RESID 376 (K): C 175.520 175.520 176.780 -1.260 RESID 376 (K): CA 54.580 54.580 56.132 -1.552 RESID 376 (K): CB 33.640 33.640 33.322 0.318 RESID 376 (K): H 6.030 6.030 8.526 -2.496 RESID 377 (Q): N 122.160 122.160 121.060 1.100 RESID 377 (Q): HA 4.220 4.220 4.644 -0.424 RESID 377 (Q): C 176.290 176.290 177.043 -0.753 RESID 377 (Q): CA 56.500 56.500 57.116 -0.616 RESID 377 (Q): CB 30.100 30.100 29.349 0.752 RESID 377 (Q): H 8.370 8.370 8.542 -0.172 RESID 378 (N): N 117.500 117.500 119.849 -2.349 RESID 378 (N): HA 4.690 4.690 4.413 0.277 RESID 378 (N): C 173.390 173.390 176.999 -3.609 RESID 378 (N): CA 54.870 54.870 55.343 -0.473 RESID 378 (N): CB 37.650 37.650 37.833 -0.183 RESID 378 (N): H 9.420 9.420 8.719 0.701 RESID 379 (C): N 109.370 109.370 115.256 -5.886 RESID 379 (C): HA 4.620 4.620 4.046 0.574 RESID 379 (C): C 174.190 174.190 173.585 0.605 RESID 379 (C): CA 59.940 59.940 58.971 0.969 RESID 379 (C): CB 29.520 29.520 25.818 3.702 RESID 379 (C): H 8.360 8.360 8.240 0.120 RESID 380 (L): N 119.790 119.790 119.953 -0.163 RESID 380 (L): HA 5.800 5.800 5.561 0.239 RESID 380 (L): C 179.190 179.190 175.604 3.586 RESID 380 (L): CA 54.200 54.200 53.169 1.032 RESID 380 (L): CB 44.350 44.350 46.151 -1.801 RESID 380 (L): H 8.300 8.300 7.571 0.729 RESID 381 (I): N 111.700 111.700 117.080 -5.380 RESID 381 (I): HA 4.610 4.610 4.549 0.061 RESID 381 (I): C 172.220 172.220 172.855 -0.635 RESID 381 (I): CA 61.380 61.380 59.718 1.662 RESID 381 (I): CB 41.670 41.670 42.115 -0.445 RESID 381 (I): H 8.670 8.670 8.135 0.535 RESID 382 (K): N 122.500 122.500 123.099 -0.599 RESID 382 (K): HA 5.410 5.410 4.994 0.416 RESID 382 (K): C 174.550 174.550 174.208 0.342 RESID 382 (K): CA 54.200 54.200 54.679 -0.479 RESID 382 (K): CB 37.460 37.460 36.565 0.895 RESID 382 (K): H 8.570 8.570 8.568 0.002 RESID 383 (I): N 126.610 126.610 124.868 1.742 RESID 383 (I): HA 4.740 4.740 4.908 -0.168 RESID 383 (I): C 175.430 175.430 173.596 1.834 RESID 383 (I): CA 60.130 60.130 59.628 0.502 RESID 383 (I): CB 40.330 40.330 41.880 -1.550 RESID 383 (I): H 9.150 9.150 8.453 0.697 RESID 384 (I): N 118.160 118.160 122.243 -4.083 RESID 384 (I): HA 5.250 5.250 4.987 0.263 RESID 384 (I): C 174.190 174.190 175.622 -1.432 RESID 384 (I): CA 59.940 59.940 58.944 0.996 RESID 384 (I): CB 41.380 41.380 41.055 0.325 RESID 384 (I): H 8.680 8.680 8.635 0.045 RESID 385 (N): N 113.020 113.020 116.316 -3.296 RESID 385 (N): HA 4.300 4.300 4.402 -0.102 RESID 385 (N): C 175.050 175.050 173.770 1.280 RESID 385 (N): CA 54.200 54.200 54.298 -0.098 RESID 385 (N): CB 36.700 36.700 37.179 -0.479 RESID 385 (N): H 8.210 8.210 8.726 -0.516 RESID 386 (I): N 122.070 122.070 120.622 1.448 RESID 386 (I): HA 4.190 4.190 4.277 -0.087 RESID 386 (I): C 176.090 176.090 174.484 1.606 RESID 386 (I): CA 60.610 60.610 57.175 3.435 RESID 386 (I): CB 38.710 38.710 37.605 1.105 RESID 386 (I): H 9.080 9.080 7.493 1.587 RESID 387 (P): HA 4.240 4.240 4.367 -0.127 RESID 387 (P): C 177.890 177.890 175.667 2.223 RESID 387 (P): CA 63.040 63.040 62.619 0.421 RESID 387 (P): CB 31.800 31.800 32.282 -0.482 RESID 388 (Q): N 125.840 125.840 121.660 4.180 RESID 388 (Q): HA 4.170 4.170 3.928 0.242 RESID 388 (Q): C 176.820 176.820 178.010 -1.190 RESID 388 (Q): CA 57.640 57.640 57.791 -0.151 RESID 388 (Q): CB 28.370 28.370 28.869 -0.499 RESID 388 (Q): H 8.820 8.820 8.375 0.445 RESID 389 (G): N 114.500 114.500 115.977 -1.477 RESID 389 (G): C 174.670 174.670 174.586 0.084 RESID 389 (G): CA 44.730 44.730 45.447 -0.717 RESID 389 (G): H 9.260 9.260 9.061 0.199 RESID 390 (T): N 117.920 117.920 118.419 -0.499 RESID 390 (T): HA 3.920 3.920 3.986 -0.066 RESID 390 (T): C 175.380 175.380 174.666 0.714 RESID 390 (T): CA 64.340 64.340 64.195 0.145 RESID 390 (T): CB 68.170 68.170 69.169 -0.999 RESID 390 (T): H 7.470 7.470 8.094 -0.624 RESID 391 (L): N 131.720 131.720 124.709 7.011 RESID 391 (L): HA 4.740 4.740 3.960 0.780 RESID 391 (L): C 179.070 179.070 178.344 0.726 RESID 391 (L): CA 54.390 54.390 51.534 2.856 RESID 391 (L): CB 42.440 42.440 41.786 0.654 RESID 391 (L): H 9.400 9.400 8.084 1.316 RESID 392 (K): N 125.440 125.440 120.671 4.769 RESID 392 (K): HA 3.480 3.480 3.841 -0.361 RESID 392 (K): C 178.260 178.260 177.891 0.369 RESID 392 (K): CA 61.180 61.180 59.237 1.943 RESID 392 (K): CB 31.820 31.820 31.763 0.057 RESID 392 (K): H 9.920 9.920 8.115 1.805 RESID 393 (A): N 117.000 117.000 122.507 -5.507 RESID 393 (A): HA 3.950 3.950 3.996 -0.046 RESID 393 (A): C 180.330 180.330 179.361 0.969 RESID 393 (A): CA 55.160 55.160 55.404 -0.244 RESID 393 (A): CB 18.620 18.620 18.301 0.319 RESID 393 (A): H 8.710 8.710 8.408 0.302 RESID 394 (E): N 115.330 115.330 117.721 -2.391 RESID 394 (E): HA 3.950 3.950 4.094 -0.144 RESID 394 (E): C 179.170 179.170 179.024 0.146 RESID 394 (E): CA 58.790 58.790 58.575 0.214 RESID 394 (E): CB 29.900 29.900 28.803 1.097 RESID 394 (E): H 7.400 7.400 7.774 -0.374 RESID 395 (V): N 121.910 121.910 120.270 1.640 RESID 395 (V): HA 3.260 3.260 3.799 -0.539 RESID 395 (V): C 177.000 177.000 178.253 -1.253 RESID 395 (V): CA 66.450 66.450 65.605 0.845 RESID 395 (V): CB 31.240 31.240 30.899 0.341 RESID 395 (V): H 7.160 7.160 7.280 -0.120 RESID 396 (V): N 117.390 117.390 120.262 -2.872 RESID 396 (V): HA 3.450 3.450 3.822 -0.372 RESID 396 (V): C 177.000 177.000 178.180 -1.180 RESID 396 (V): CA 66.830 66.830 66.327 0.503 RESID 396 (V): CB 31.910 31.910 31.220 0.690 RESID 396 (V): H 8.130 8.130 8.355 -0.225 RESID 397 (L): N 118.760 118.760 121.713 -2.953 RESID 397 (L): HA 3.850 3.850 3.944 -0.094 RESID 397 (L): C 178.230 178.230 178.794 -0.564 RESID 397 (L): CA 58.410 58.410 57.954 0.456 RESID 397 (L): CB 42.050 42.050 40.643 1.407 RESID 397 (L): H 7.840 7.840 8.476 -0.636 RESID 398 (A): N 118.670 118.670 121.015 -2.345 RESID 398 (A): HA 4.110 4.110 4.053 0.057 RESID 398 (A): C 179.970 179.970 179.701 0.269 RESID 398 (A): CA 54.780 54.780 54.944 -0.164 RESID 398 (A): CB 18.810 18.810 18.763 0.047 RESID 398 (A): H 7.060 7.060 7.868 -0.808 RESID 399 (V): N 117.170 117.170 116.141 1.029 RESID 399 (V): HA 3.380 3.380 4.017 -0.637 RESID 399 (V): C 179.020 179.020 178.680 0.340 RESID 399 (V): CA 64.910 64.910 65.617 -0.707 RESID 399 (V): CB 31.440 31.440 31.318 0.122 RESID 399 (V): H 7.620 7.620 7.610 0.010 RESID 400 (R): N 124.050 124.050 121.080 2.970 RESID 400 (R): HA 4.220 4.220 3.913 0.307 RESID 400 (R): C 178.560 178.560 178.292 0.268 RESID 400 (R): CA 59.370 59.370 58.700 0.670 RESID 400 (R): CB 29.810 29.810 29.145 0.665 RESID 400 (R): H 8.900 8.900 8.768 0.132 RESID 401 (H): N 116.670 116.670 119.352 -2.682 RESID 401 (H): HA 4.390 4.390 4.230 0.160 RESID 401 (H): C 176.570 176.570 176.848 -0.278 RESID 401 (H): CA 58.440 58.440 58.808 -0.368 RESID 401 (H): CB 30.380 30.380 29.846 0.534 RESID 401 (H): H 7.310 7.310 8.093 -0.783 RESID 402 (L): N 115.950 115.950 120.128 -4.178 RESID 402 (L): HA 4.020 4.020 4.202 -0.182 RESID 402 (L): C 177.550 177.550 177.754 -0.204 RESID 402 (L): CA 56.500 56.500 56.942 -0.442 RESID 402 (L): CB 40.240 40.240 42.452 -2.212 RESID 402 (L): H 7.820 7.820 7.515 0.305 RESID 403 (G): N 101.040 101.040 101.844 -0.804 RESID 403 (G): C 173.610 173.610 173.152 0.458 RESID 403 (G): CA 45.590 45.590 45.102 0.488 RESID 403 (G): H 7.340 7.340 8.244 -0.904 RESID 404 (Y): N 119.000 119.000 118.933 0.067 RESID 404 (Y): HA 4.890 4.890 4.700 0.190 RESID 404 (Y): C 176.570 176.570 173.712 2.858 RESID 404 (Y): CA 57.070 57.070 57.130 -0.061 RESID 404 (Y): CB 41.190 41.190 42.187 -0.997 RESID 404 (Y): H 8.090 8.090 7.667 0.423 RESID 405 (E): N 124.770 124.770 120.811 3.959 RESID 405 (E): HA 4.190 4.190 4.305 -0.115 RESID 405 (E): C 175.610 175.610 174.432 1.178 RESID 405 (E): CA 57.170 57.170 55.327 1.843 RESID 405 (E): CB 30.100 30.100 29.651 0.449 RESID 405 (E): H 9.620 9.620 8.760 0.860 RESID 406 (F): N 115.610 115.610 119.332 -3.722 RESID 406 (F): HA 5.060 5.060 4.545 0.515 RESID 406 (F): C 172.750 172.750 174.301 -1.551 RESID 406 (F): CA 55.920 55.920 55.112 0.808 RESID 406 (F): CB 40.620 40.620 40.330 0.290 RESID 406 (F): H 7.450 7.450 6.688 0.762 RESID 407 (Y): N 118.900 118.900 120.569 -1.669 RESID 407 (Y): HA 4.380 4.380 4.420 -0.040 RESID 407 (Y): C 174.700 174.700 175.911 -1.211 RESID 407 (Y): CA 56.500 56.500 57.815 -1.315 RESID 407 (Y): CB 40.810 40.810 36.999 3.811 RESID 407 (Y): H 8.730 8.730 7.927 0.803 RESID 408 (C): HA 5.350 5.350 4.886 0.464 RESID 408 (C): C 172.630 172.630 173.768 -1.138 RESID 408 (C): CA 56.430 56.430 57.337 -0.907 RESID 408 (C): CB 30.000 30.000 31.897 -1.897 RESID 409 (D): N 129.290 129.290 123.595 5.695 RESID 409 (D): HA 5.240 5.240 5.089 0.151 RESID 409 (D): C 173.840 173.840 174.692 -0.852 RESID 409 (D): CA 53.910 53.910 53.192 0.718 RESID 409 (D): CB 44.920 44.920 44.993 -0.073 RESID 409 (D): H 9.020 9.020 9.271 -0.251 RESID 410 (Y): N 122.830 122.830 121.844 0.986 RESID 410 (Y): HA 4.800 4.800 4.731 0.069 RESID 410 (Y): C 172.800 172.800 174.011 -1.211 RESID 410 (Y): CA 57.170 57.170 56.653 0.517 RESID 410 (Y): CB 42.630 42.630 39.453 3.176 RESID 410 (Y): H 8.500 8.500 8.655 -0.155 RESID 411 (I): N 128.910 128.910 121.325 7.585 RESID 411 (I): HA 3.860 3.860 4.145 -0.285 RESID 411 (I): C 173.280 173.280 174.153 -0.873 RESID 411 (I): CA 60.510 60.510 59.665 0.845 RESID 411 (I): CB 37.270 37.270 41.358 -4.088 RESID 411 (I): H 7.880 7.880 7.906 -0.026 RESID 412 (D): N 125.340 125.340 125.370 -0.030 RESID 412 (D): HA 4.490 4.490 4.652 -0.162 RESID 412 (D): C 176.670 176.670 175.738 0.932 RESID 412 (D): CA 52.670 52.670 53.085 -0.415 RESID 412 (D): CB 42.240 42.240 42.256 -0.016 RESID 412 (D): H 7.770 7.770 8.182 -0.412 RESID 413 (E): N 119.050 119.050 122.544 -3.494 RESID 413 (E): HA 4.180 4.180 4.257 -0.077 RESID 413 (E): C 176.590 176.590 176.915 -0.325 RESID 413 (E): CA 57.360 57.360 56.229 1.131 RESID 413 (E): CB 30.000 30.000 30.317 -0.317 RESID 413 (E): H 8.430 8.430 8.577 -0.147 RESID 414 (N): N 118.870 118.870 121.979 -3.109 RESID 414 (N): HA 4.710 4.710 4.447 0.263 RESID 414 (N): C 176.010 176.010 176.882 -0.872 RESID 414 (N): CA 53.820 53.820 55.849 -2.029 RESID 414 (N): CB 39.090 39.090 38.483 0.607 RESID 414 (N): H 8.540 8.540 8.637 -0.097 RESID 415 (S): N 116.160 116.160 116.467 -0.307 RESID 415 (S): HA 4.380 4.380 4.417 -0.037 RESID 415 (S): C 174.540 174.540 174.147 0.393 RESID 415 (S): CA 59.370 59.370 58.105 1.265 RESID 415 (S): CB 63.580 63.580 61.187 2.393 RESID 415 (S): H 8.100 8.100 8.346 -0.246 RESID 416 (N): N 120.250 120.250 123.503 -3.253 RESID 416 (N): HA 4.460 4.460 4.565 -0.105 RESID 416 (N): C 179.190 179.190 174.312 4.878 RESID 416 (N): CA 53.530 53.530 52.822 0.708 RESID 416 (N): CB 38.510 38.510 37.654 0.856 RESID 416 (N): H 8.290 8.290 8.707 -0.417 RESID 417 (Q): N 119.880 119.880 120.734 -0.854 RESID 417 (Q): C 176.110 176.110 174.751 1.359 RESID 417 (Q): CA 55.920 55.920 55.478 0.442 RESID 417 (Q): CB 29.240 29.240 27.636 1.604 RESID 417 (Q): H 8.120 8.120 8.414 -0.294 RESID 418 (I): N 120.870 120.870 118.906 1.964 RESID 418 (I): C 176.090 176.090 174.555 1.535 RESID 418 (I): CA 61.660 61.660 60.792 0.868 RESID 418 (I): CB 38.510 38.510 40.087 -1.577 RESID 418 (I): H 7.990 7.990 7.571 0.419 RESID 419 (N): N 122.310 122.310 125.682 -3.372 RESID 419 (N): HA 4.700 4.700 4.790 -0.090 RESID 419 (N): C 175.480 175.480 174.867 0.613 RESID 419 (N): CA 53.150 53.150 53.102 0.048 RESID 419 (N): CB 38.710 38.710 39.538 -0.828 RESID 419 (N): H 8.420 8.420 8.544 -0.124 RESID 444 (L): N 121.140 121.140 122.235 -1.095 RESID 444 (L): HA 4.260 4.260 4.406 -0.146 RESID 444 (L): C 177.220 177.220 175.717 1.503 RESID 444 (L): CA 55.540 55.540 55.585 -0.045 RESID 444 (L): CB 42.150 42.150 42.359 -0.209 RESID 444 (L): H 7.910 7.910 7.955 -0.045 RESID 445 (I): N 120.760 120.760 123.226 -2.466 RESID 445 (I): HA 4.110 4.110 4.619 -0.509 RESID 445 (I): C 176.160 176.160 173.966 2.194 RESID 445 (I): CA 61.180 61.180 60.488 0.692 RESID 445 (I): CB 38.420 38.420 40.099 -1.679 RESID 445 (I): H 7.910 7.910 8.079 -0.169 RESID 446 (Q): N 123.860 123.860 128.455 -4.595 RESID 446 (Q): HA 4.270 4.270 4.622 -0.352 RESID 446 (Q): C 175.830 175.830 174.525 1.305 RESID 446 (Q): CA 55.830 55.830 55.266 0.564 RESID 446 (Q): CB 29.330 29.330 31.846 -2.516 RESID 446 (Q): H 8.310 8.310 8.105 0.205 RESID 447 (Q): N 121.390 121.390 121.342 0.048 RESID 447 (Q): HA 4.220 4.220 3.445 0.775 RESID 447 (Q): C 175.620 175.620 176.685 -1.065 RESID 447 (Q): CA 56.110 56.110 59.770 -3.660 RESID 447 (Q): CB 29.620 29.620 28.353 1.267 RESID 447 (Q): H 8.370 8.370 8.578 -0.208 RESID 448 (D): N 120.410 120.410 117.508 2.902 RESID 448 (D): HA 4.490 4.490 4.456 0.034 RESID 448 (D): C 175.910 175.910 177.970 -2.060 RESID 448 (D): CA 54.390 54.390 56.149 -1.759 RESID 448 (D): CB 41.100 41.100 40.606 0.494 RESID 448 (D): H 8.250 8.250 8.264 -0.014 RESID 449 (Q): N 118.730 118.730 117.839 0.891 RESID 449 (Q): HA 4.140 4.140 4.510 -0.370 RESID 449 (Q): C 175.300 175.300 175.138 0.162 RESID 449 (Q): CA 55.910 55.910 54.431 1.479 RESID 449 (Q): CB 29.000 29.000 27.058 1.942 RESID 449 (Q): H 8.180 8.180 8.340 -0.160 RESID 450 (H): N 120.250 120.250 121.574 -1.324 RESID 450 (H): HA 4.060 4.060 4.560 -0.500 RESID 450 (H): C 172.940 172.940 173.663 -0.723 RESID 450 (H): CA 54.030 54.030 53.586 0.444 RESID 450 (H): CB 29.590 29.590 30.897 -1.307 RESID 450 (H): H 7.990 7.990 7.441 0.549 RESID 451 (P): HA 4.380 4.380 4.425 -0.045 RESID 451 (P): C 176.340 176.340 175.892 0.448 RESID 451 (P): CA 63.250 63.250 63.186 0.064 RESID 451 (P): CB 32.190 32.190 32.569 -0.379 RESID 452 (Q): N 120.050 120.050 121.881 -1.831 RESID 452 (Q): HA 4.560 4.560 4.271 0.289 RESID 452 (Q): C 177.270 177.270 175.794 1.476 RESID 452 (Q): CA 54.330 54.330 54.943 -0.613 RESID 452 (Q): CB 30.580 30.580 29.218 1.362 RESID 452 (Q): H 8.830 8.830 8.285 0.545 RESID 453 (L): N 123.880 123.880 116.536 7.344 RESID 453 (L): HA 3.460 3.460 4.204 -0.744 RESID 453 (L): C 178.170 178.170 177.522 0.648 RESID 453 (L): CA 57.400 57.400 55.153 2.247 RESID 453 (L): CB 40.780 40.780 41.209 -0.429 RESID 453 (L): H 8.570 8.570 8.313 0.257 RESID 454 (N): N 113.340 113.340 119.264 -5.924 RESID 454 (N): HA 4.490 4.490 4.652 -0.162 RESID 454 (N): C 175.180 175.180 175.623 -0.443 RESID 454 (N): CA 54.530 54.530 53.288 1.242 RESID 454 (N): CB 37.310 37.310 36.251 1.059 RESID 454 (N): H 8.250 8.250 8.479 -0.229 RESID 455 (D): N 116.700 116.700 119.690 -2.990 RESID 455 (D): HA 4.500 4.500 4.608 -0.108 RESID 455 (D): C 176.370 176.370 175.786 0.584 RESID 455 (D): CA 55.820 55.820 56.575 -0.755 RESID 455 (D): CB 41.070 41.070 41.399 -0.329 RESID 455 (D): H 7.540 7.540 8.440 -0.900 RESID 456 (L): N 118.870 118.870 117.625 1.245 RESID 456 (L): HA 4.290 4.290 5.152 -0.862 RESID 456 (L): C 176.110 176.110 176.465 -0.355 RESID 456 (L): CA 55.720 55.720 53.521 2.199 RESID 456 (L): CB 43.550 43.550 41.302 2.248 RESID 456 (L): H 7.540 7.540 7.390 0.150 RESID 457 (L): N 119.550 119.550 120.695 -1.145 RESID 457 (L): HA 4.470 4.470 4.384 0.086 RESID 457 (L): C 175.030 175.030 176.589 -1.559 RESID 457 (L): CA 53.140 53.140 54.414 -1.274 RESID 457 (L): CB 44.540 44.540 43.524 1.016 RESID 457 (L): H 7.770 7.770 7.448 0.322 RESID 458 (K): N 119.380 119.380 120.575 -1.195 RESID 458 (K): HA 4.350 4.350 4.399 -0.049 RESID 458 (K): C 175.560 175.560 175.786 -0.226 RESID 458 (K): CA 53.240 53.240 55.179 -1.939 RESID 458 (K): CB 33.850 33.850 33.977 -0.127 RESID 458 (K): H 7.330 7.330 8.213 -0.883 RESID 459 (E): N 118.410 118.410 119.822 -1.412 RESID 459 (E): HA 3.930 3.930 4.074 -0.144 RESID 459 (E): C 178.260 178.260 175.594 2.666 RESID 459 (E): CA 57.790 57.790 57.422 0.368 RESID 459 (E): CB 29.400 29.400 29.677 -0.277 RESID 459 (E): H 8.240 8.240 8.625 -0.385 RESID 460 (G): N 112.360 112.360 110.369 1.991 RESID 460 (G): C 173.170 173.170 172.630 0.540 RESID 460 (G): CA 46.320 46.320 45.240 1.080 RESID 460 (G): H 9.010 9.010 8.536 0.474 RESID 461 (Q): N 114.220 114.220 116.187 -1.967 RESID 461 (Q): HA 5.720 5.720 4.892 0.828 RESID 461 (Q): C 174.610 174.610 173.456 1.154 RESID 461 (Q): CA 53.140 53.140 54.199 -1.059 RESID 461 (Q): CB 31.570 31.570 32.855 -1.285 RESID 461 (Q): H 7.480 7.480 7.400 0.080 RESID 462 (A): N 121.530 121.530 121.758 -0.228 RESID 462 (A): HA 5.500 5.500 4.798 0.702 RESID 462 (A): C 175.350 175.350 175.058 0.292 RESID 462 (A): CA 50.180 50.180 50.713 -0.533 RESID 462 (A): CB 23.760 23.760 22.530 1.230 RESID 462 (A): H 9.290 9.290 8.771 0.519 RESID 463 (M): N 121.620 121.620 120.933 0.687 RESID 463 (M): HA 5.030 5.030 5.306 -0.276 RESID 463 (M): C 174.100 174.100 174.487 -0.387 RESID 463 (M): CA 53.640 53.640 53.089 0.551 RESID 463 (M): CB 35.530 35.530 36.498 -0.968 RESID 463 (M): H 8.930 8.930 9.022 -0.092 RESID 464 (I): N 128.440 128.440 123.574 4.866 RESID 464 (I): HA 4.730 4.730 4.458 0.272 RESID 464 (I): C 173.160 173.160 172.436 0.724 RESID 464 (I): CA 57.300 57.300 59.352 -2.052 RESID 464 (I): CB 36.520 36.520 41.404 -4.884 RESID 464 (I): H 8.950 8.950 8.264 0.686 RESID 465 (R): N 125.870 125.870 128.711 -2.841 RESID 465 (R): HA 5.040 5.040 5.412 -0.372 RESID 465 (R): C 175.820 175.820 174.858 0.962 RESID 465 (R): CA 54.030 54.030 53.658 0.372 RESID 465 (R): CB 34.340 34.340 34.132 0.208 RESID 465 (R): H 8.650 8.650 8.980 -0.330 RESID 466 (F): N 125.750 125.750 122.981 2.769 RESID 466 (F): HA 4.810 4.810 4.643 0.167 RESID 466 (F): C 175.730 175.730 175.980 -0.250 RESID 466 (F): CA 58.780 58.780 56.849 1.931 RESID 466 (F): CB 39.880 39.880 40.386 -0.506 RESID 466 (F): H 9.030 9.030 8.982 0.048 RESID 467 (Q): N 117.830 117.830 118.359 -0.529 RESID 467 (Q): HA 4.160 4.160 4.091 0.069 RESID 467 (Q): C 176.420 176.420 175.367 1.053 RESID 467 (Q): CA 58.560 58.560 56.625 1.935 RESID 467 (Q): CB 29.850 29.850 29.294 0.556 RESID 467 (Q): H 10.380 10.380 8.758 1.622 RESID 468 (N): N 107.540 107.540 115.333 -7.793 RESID 468 (N): HA 4.720 4.720 4.873 -0.153 RESID 468 (N): C 175.230 175.230 174.621 0.609 RESID 468 (N): CA 52.650 52.650 52.675 -0.025 RESID 468 (N): CB 39.880 39.880 41.194 -1.315 RESID 468 (N): H 7.640 7.640 7.633 0.007 RESID 469 (S): N 115.180 115.180 117.023 -1.843 RESID 469 (S): HA 4.420 4.420 4.258 0.162 RESID 469 (S): C 176.800 176.800 175.633 1.167 RESID 469 (S): CA 60.070 60.070 61.218 -1.148 RESID 469 (S): CB 63.240 63.240 63.452 -0.212 RESID 469 (S): H 8.950 8.950 8.784 0.166 RESID 470 (D): N 123.980 123.980 122.477 1.503 RESID 470 (D): HA 4.360 4.360 4.235 0.125 RESID 470 (D): C 178.580 178.580 178.042 0.538 RESID 470 (D): CA 57.400 57.400 57.618 -0.218 RESID 470 (D): CB 40.180 40.180 39.848 0.332 RESID 470 (D): H 8.100 8.100 8.897 -0.797 RESID 471 (E): N 118.670 118.670 119.416 -0.746 RESID 471 (E): HA 3.350 3.350 3.621 -0.271 RESID 471 (E): C 176.700 176.700 178.428 -1.728 RESID 471 (E): CA 59.540 59.540 58.764 0.776 RESID 471 (E): CB 28.190 28.190 28.436 -0.246 RESID 471 (E): H 8.060 8.060 8.215 -0.155 RESID 472 (Q): N 119.700 119.700 118.947 0.753 RESID 472 (Q): HA 4.470 4.470 2.494 1.976 RESID 472 (Q): C 177.220 177.220 177.819 -0.599 RESID 472 (Q): CA 60.470 60.470 57.601 2.869 RESID 472 (Q): CB 27.220 27.220 27.189 0.031 RESID 472 (Q): H 7.290 7.290 7.226 0.064 RESID 473 (R): N 117.140 117.140 118.766 -1.626 RESID 473 (R): HA 3.680 3.680 3.842 -0.162 RESID 473 (R): C 180.000 180.000 178.298 1.702 RESID 473 (R): CA 59.480 59.480 59.097 0.383 RESID 473 (R): CB 29.790 29.790 29.752 0.038 RESID 473 (R): H 7.530 7.530 7.798 -0.268 RESID 474 (L): N 120.880 120.880 120.095 0.785 RESID 474 (L): HA 3.850 3.850 4.004 -0.154 RESID 474 (L): C 179.900 179.900 179.442 0.458 RESID 474 (L): CA 57.500 57.500 58.770 -1.270 RESID 474 (L): CB 40.780 40.780 41.908 -1.129 RESID 474 (L): H 7.610 7.610 8.132 -0.522 RESID 475 (A): N 123.820 123.820 120.370 3.450 RESID 475 (A): HA 3.830 3.830 4.218 -0.388 RESID 475 (A): C 179.610 179.610 179.533 0.077 RESID 475 (A): CA 55.820 55.820 55.251 0.569 RESID 475 (A): CB 18.610 18.610 18.303 0.307 RESID 475 (A): H 8.100 8.100 8.124 -0.024 RESID 476 (I): N 115.850 115.850 120.768 -4.918 RESID 476 (I): HA 3.510 3.510 3.593 -0.083 RESID 476 (I): C 177.940 177.940 177.328 0.612 RESID 476 (I): CA 64.420 64.420 65.488 -1.068 RESID 476 (I): CB 37.010 37.010 37.978 -0.969 RESID 476 (I): H 7.800 7.800 7.686 0.114 RESID 477 (Q): N 118.010 118.010 118.797 -0.787 RESID 477 (Q): HA 3.880 3.880 3.803 0.077 RESID 477 (Q): C 178.710 178.710 178.103 0.607 RESID 477 (Q): CA 58.880 58.880 59.318 -0.438 RESID 477 (Q): CB 28.310 28.310 28.460 -0.150 RESID 477 (Q): H 7.740 7.740 8.615 -0.875 RESID 478 (K): N 118.840 118.840 119.976 -1.136 RESID 478 (K): HA 3.850 3.850 4.102 -0.252 RESID 478 (K): C 177.450 177.450 179.503 -2.053 RESID 478 (K): CA 58.390 58.390 59.152 -0.762 RESID 478 (K): CB 32.270 32.270 32.428 -0.159 RESID 478 (K): H 7.770 7.770 7.411 0.359 RESID 479 (L): N 116.700 116.700 120.018 -3.318 RESID 479 (L): HA 4.460 4.460 3.976 0.484 RESID 479 (L): C 175.930 175.930 178.867 -2.937 RESID 479 (L): CA 58.590 58.590 57.720 0.870 RESID 479 (L): CB 39.390 39.390 41.706 -2.316 RESID 479 (L): H 7.440 7.440 8.018 -0.578 RESID 480 (L): C 173.840 173.840 177.099 -3.259 RESID 480 (L): CA 61.390 61.390 57.220 4.170 RESID 480 (L): CB 38.440 38.440 42.034 -3.594 RESID 481 (N): N 122.370 122.370 114.019 8.351 RESID 481 (N): C 177.050 177.050 173.772 3.278 RESID 481 (N): CA 53.190 53.190 54.517 -1.327 RESID 481 (N): CB 38.700 38.700 37.175 1.526 RESID 481 (N): H 8.470 8.470 7.721 0.749 RESID 485 (N): HA 4.670 4.670 4.439 0.231 RESID 485 (N): CA 53.440 53.440 53.648 -0.208 RESID 485 (N): CB 38.640 38.640 39.234 -0.594 RESID 486 (K): N 120.240 120.240 121.570 -1.330 RESID 486 (K): HA 4.260 4.260 4.345 -0.085 RESID 486 (K): C 176.130 176.130 176.589 -0.459 RESID 486 (K): CA 56.120 56.120 56.162 -0.042 RESID 486 (K): CB 29.270 29.270 33.200 -3.930 RESID 486 (K): H 8.170 8.170 8.223 -0.053 RESID 487 (L): N 121.280 121.280 121.800 -0.520 RESID 487 (L): HA 4.050 4.050 4.310 -0.260 RESID 487 (L): C 176.060 176.060 176.023 0.037 RESID 487 (L): CA 61.460 61.460 55.872 5.588 RESID 487 (L): CB 38.500 38.500 41.408 -2.908 RESID 487 (L): H 8.040 8.040 8.527 -0.487 RESID 488 (Q): N 123.190 123.190 119.963 3.227 RESID 488 (Q): HA 5.170 5.170 4.629 0.541 RESID 488 (Q): C 172.170 172.170 174.471 -2.301 RESID 488 (Q): CA 54.070 54.070 54.941 -0.871 RESID 488 (Q): CB 33.270 33.270 32.312 0.958 RESID 488 (Q): H 8.110 8.110 8.207 -0.097 RESID 489 (I): N 116.500 116.500 121.990 -5.490 RESID 489 (I): HA 4.470 4.470 4.560 -0.090 RESID 489 (I): C 171.910 171.910 173.606 -1.696 RESID 489 (I): CA 59.580 59.580 60.042 -0.462 RESID 489 (I): CB 42.660 42.660 42.913 -0.253 RESID 489 (I): H 8.620 8.620 8.734 -0.114 RESID 490 (E): N 128.900 128.900 128.143 0.757 RESID 490 (E): HA 4.900 4.900 5.194 -0.294 RESID 490 (E): C 175.760 175.760 175.062 0.698 RESID 490 (E): CA 55.220 55.220 55.008 0.212 RESID 490 (E): CB 30.780 30.780 30.902 -0.122 RESID 490 (E): H 8.470 8.470 8.415 0.055 RESID 491 (I): N 126.060 126.060 122.489 3.571 RESID 491 (I): HA 4.010 4.010 4.501 -0.491 RESID 491 (I): C 174.900 174.900 175.813 -0.913 RESID 491 (I): CA 60.960 60.960 59.733 1.227 RESID 491 (I): CB 40.680 40.680 40.688 -0.008 RESID 491 (I): H 8.800 8.800 8.906 -0.106 RESID 492 (R): N 126.620 126.620 128.396 -1.776 RESID 492 (R): HA 3.740 3.740 3.996 -0.256 RESID 492 (R): C 176.470 176.470 175.887 0.583 RESID 492 (R): CA 57.100 57.100 56.910 0.189 RESID 492 (R): CB 29.100 29.100 28.587 0.513 RESID 492 (R): H 9.060 9.060 9.186 -0.126 RESID 493 (G): N 103.390 103.390 104.564 -1.174 RESID 493 (G): C 173.460 173.460 173.721 -0.261 RESID 493 (G): CA 45.620 45.620 45.115 0.505 RESID 493 (G): H 8.620 8.620 8.674 -0.054 RESID 494 (Q): N 120.430 120.430 118.156 2.274 RESID 494 (Q): HA 4.580 4.580 4.642 -0.062 RESID 494 (Q): C 174.240 174.240 174.326 -0.086 RESID 494 (Q): CA 53.390 53.390 54.069 -0.679 RESID 494 (Q): CB 31.020 31.020 32.535 -1.515 RESID 494 (Q): H 7.890 7.890 7.896 -0.006 RESID 495 (I): N 124.090 124.090 121.877 2.213 RESID 495 (I): HA 3.940 3.940 4.170 -0.230 RESID 495 (I): C 176.390 176.390 175.900 0.490 RESID 495 (I): CA 61.260 61.260 61.572 -0.312 RESID 495 (I): CB 36.420 36.420 37.931 -1.511 RESID 495 (I): H 8.620 8.620 8.348 0.272 RESID 496 (C): N 129.840 129.840 127.401 2.439 RESID 496 (C): HA 4.580 4.580 4.715 -0.135 RESID 496 (C): C 173.630 173.630 173.224 0.406 RESID 496 (C): CA 58.170 58.170 56.394 1.776 RESID 496 (C): CB 28.580 28.580 31.177 -2.597 RESID 496 (C): H 9.150 9.150 9.257 -0.107 RESID 497 (D): N 122.830 122.830 122.014 0.816 RESID 497 (D): HA 4.770 4.770 4.918 -0.148 RESID 497 (D): C 173.690 173.690 174.707 -1.017 RESID 497 (D): CA 55.620 55.620 53.683 1.937 RESID 497 (D): CB 42.460 42.460 43.374 -0.914 RESID 497 (D): H 7.520 7.520 8.311 -0.791 RESID 498 (V): N 118.890 118.890 121.705 -2.815 RESID 498 (V): HA 4.680 4.680 4.485 0.195 RESID 498 (V): C 174.020 174.020 174.108 -0.088 RESID 498 (V): CA 60.520 60.520 59.802 0.718 RESID 498 (V): CB 33.660 33.660 34.758 -1.098 RESID 498 (V): H 7.550 7.550 7.761 -0.211 RESID 499 (I): N 127.760 127.760 128.370 -0.610 RESID 499 (I): HA 4.300 4.300 4.444 -0.144 RESID 499 (I): C 175.520 175.520 175.888 -0.368 RESID 499 (I): CA 59.640 59.640 60.225 -0.585 RESID 499 (I): CB 39.230 39.230 40.094 -0.864 RESID 499 (I): H 9.460 9.460 8.979 0.481 RESID 500 (S): N 119.210 119.210 121.066 -1.856 RESID 500 (S): HA 4.570 4.570 4.452 0.118 RESID 500 (S): C 173.560 173.560 173.689 -0.129 RESID 500 (S): CA 58.390 58.390 58.686 -0.296 RESID 500 (S): CB 64.520 64.520 63.455 1.065 RESID 500 (S): H 8.700 8.700 8.794 -0.094 RESID 501 (T): N 117.710 117.710 116.569 1.141 RESID 501 (T): HA 4.470 4.470 4.426 0.044 RESID 501 (T): C 173.060 173.060 172.634 0.426 RESID 501 (T): CA 60.270 60.270 61.742 -1.472 RESID 501 (T): CB 69.370 69.370 69.442 -0.072 RESID 501 (T): H 7.330 7.330 7.708 -0.378 RESID 502 (I): N 127.790 127.790 129.198 -1.408 RESID 502 (I): HA 4.300 4.300 4.484 -0.184 RESID 502 (I): C 173.920 173.920 174.262 -0.342 RESID 502 (I): CA 56.710 56.710 56.891 -0.181 RESID 502 (I): CB 37.410 37.410 40.173 -2.764 RESID 502 (I): H 8.460 8.460 8.336 0.124 RESID 503 (P): HA 4.540 4.540 4.638 -0.098 RESID 503 (P): C 177.110 177.110 177.656 -0.546 RESID 503 (P): CA 63.140 63.140 62.423 0.717 RESID 503 (P): CB 33.060 33.060 32.832 0.228 RESID 504 (E): N 123.010 123.010 121.105 1.905 RESID 504 (E): HA 4.090 4.090 3.862 0.228 RESID 504 (E): C 178.540 178.540 178.236 0.304 RESID 504 (E): CA 60.270 60.270 60.816 -0.546 RESID 504 (E): CB 29.990 29.990 29.496 0.494 RESID 504 (E): H 8.820 8.820 8.904 -0.084 RESID 505 (D): N 117.450 117.450 118.395 -0.945 RESID 505 (D): HA 4.310 4.310 4.361 -0.051 RESID 505 (D): C 177.890 177.890 179.134 -1.244 RESID 505 (D): CA 57.100 57.100 57.472 -0.372 RESID 505 (D): CB 39.390 39.390 40.205 -0.815 RESID 505 (D): H 8.920 8.920 8.676 0.244 RESID 506 (E): N 121.960 121.960 119.007 2.953 RESID 506 (E): HA 4.040 4.040 4.209 -0.169 RESID 506 (E): C 178.590 178.590 178.656 -0.066 RESID 506 (E): CA 59.080 59.080 59.037 0.043 RESID 506 (E): CB 29.690 29.690 29.680 0.010 RESID 506 (E): H 7.140 7.140 7.557 -0.417 RESID 507 (E): N 120.960 120.960 121.419 -0.459 RESID 507 (E): HA 3.770 3.770 4.096 -0.326 RESID 507 (E): C 177.900 177.900 178.831 -0.931 RESID 507 (E): CA 60.370 60.370 60.214 0.156 RESID 507 (E): CB 29.990 29.990 29.680 0.310 RESID 507 (E): H 8.480 8.480 8.724 -0.244 RESID 508 (K): N 118.640 118.640 117.775 0.865 RESID 508 (K): HA 4.080 4.080 4.113 -0.033 RESID 508 (K): C 179.300 179.300 179.453 -0.153 RESID 508 (K): CA 60.170 60.170 59.400 0.770 RESID 508 (K): CB 32.170 32.170 31.711 0.459 RESID 508 (K): H 8.300 8.300 8.541 -0.241 RESID 509 (N): N 117.400 117.400 119.043 -1.643 RESID 509 (N): HA 4.530 4.530 4.501 0.029 RESID 509 (N): C 177.830 177.830 177.884 -0.054 RESID 509 (N): CA 55.820 55.820 56.162 -0.342 RESID 509 (N): CB 37.810 37.810 38.911 -1.101 RESID 509 (N): H 8.100 8.100 7.690 0.410 RESID 510 (Y): N 122.870 122.870 122.006 0.864 RESID 510 (Y): HA 4.080 4.080 4.326 -0.246 RESID 510 (Y): C 177.060 177.060 177.328 -0.268 RESID 510 (Y): CA 62.250 62.250 62.027 0.223 RESID 510 (Y): CB 37.610 37.610 38.479 -0.869 RESID 510 (Y): H 8.530 8.530 8.644 -0.114 RESID 511 (W): N 118.790 118.790 119.538 -0.748 RESID 511 (W): HA 4.130 4.130 3.919 0.211 RESID 511 (W): C 178.810 178.810 178.464 0.346 RESID 511 (W): CA 60.960 60.960 61.714 -0.754 RESID 511 (W): CB 28.760 28.760 29.600 -0.840 RESID 511 (W): H 8.400 8.400 9.116 -0.716 RESID 512 (N): N 118.220 118.220 116.615 1.605 RESID 512 (N): HA 4.510 4.510 4.506 0.004 RESID 512 (N): C 176.820 176.820 177.547 -0.727 RESID 512 (N): CA 56.040 56.040 56.147 -0.107 RESID 512 (N): CB 38.300 38.300 37.905 0.395 RESID 512 (N): H 8.200 8.200 8.296 -0.096 RESID 513 (Y): N 121.380 121.380 121.690 -0.310 RESID 513 (Y): HA 4.120 4.120 4.209 -0.089 RESID 513 (Y): C 177.060 177.060 177.599 -0.539 RESID 513 (Y): CA 60.800 60.800 61.046 -0.246 RESID 513 (Y): CB 37.610 37.610 38.329 -0.719 RESID 513 (Y): H 7.740 7.740 8.072 -0.333 RESID 514 (I): N 116.890 116.890 115.429 1.461 RESID 514 (I): HA 3.140 3.140 3.069 0.071 RESID 514 (I): C 178.210 178.210 177.829 0.381 RESID 514 (I): CA 62.740 62.740 64.456 -1.716 RESID 514 (I): CB 36.580 36.580 36.437 0.143 RESID 514 (I): H 7.750 7.750 8.527 -0.777 RESID 515 (K): N 118.990 118.990 119.177 -0.187 RESID 515 (K): HA 3.830 3.830 4.136 -0.306 RESID 515 (K): C 177.480 177.480 177.215 0.265 RESID 515 (K): CA 58.380 58.380 58.735 -0.355 RESID 515 (K): CB 32.270 32.270 32.404 -0.134 RESID 515 (K): H 7.720 7.720 8.143 -0.423 RESID 516 (F): N 116.320 116.320 118.927 -2.607 RESID 516 (F): HA 4.410 4.410 4.522 -0.112 RESID 516 (F): C 175.710 175.710 176.535 -0.825 RESID 516 (F): CA 58.450 58.450 59.227 -0.777 RESID 516 (F): CB 39.290 39.290 40.724 -1.434 RESID 516 (F): H 7.370 7.370 7.980 -0.610 RESID 517 (K): N 121.590 121.590 117.988 3.602 RESID 517 (K): HA 3.990 3.990 4.017 -0.027 RESID 517 (K): C 176.030 176.030 177.367 -1.337 RESID 517 (K): CA 56.410 56.410 58.160 -1.750 RESID 517 (K): CB 32.120 32.120 32.930 -0.810 RESID 517 (K): H 7.470 7.470 8.354 -0.884 RESID 518 (K): N 122.980 122.980 118.734 4.246 RESID 518 (K): HA 4.160 4.160 4.237 -0.077 RESID 518 (K): C 175.510 175.510 176.461 -0.951 RESID 518 (K): CA 56.210 56.210 56.129 0.081 RESID 518 (K): CB 32.760 32.760 34.350 -1.590 RESID 518 (K): H 8.160 8.160 7.921 0.239 N HA C CA CB H RESID 370 (S): -0.889 -0.381 -0.628 0.252 -1.041 -0.121 RESID 371 (I): 1.288 0.130 -0.088 -1.117 0.601 -0.411 RESID 372 (D): 5.095 -0.203 1.506 0.888 -0.377 0.196 RESID 373 (V): 1.024 -0.241 0.763 0.307 -0.374 -0.300 RESID 374 (E): -0.396 -0.525 0.338 0.541 -1.867 -0.182 RESID 375 (I): 4.200 -1.730 -0.667 1.601 -0.499 -0.355 RESID 376 (K): 3.263 -0.292 -1.260 -1.552 0.318 -2.496 RESID 377 (Q): 1.100 -0.424 -0.753 -0.616 0.752 -0.172 RESID 378 (N): -2.349 0.277 -3.609 -0.473 -0.183 0.701 RESID 379 (C): -5.886 0.574 0.605 0.969 3.702 0.120 RESID 380 (L): -0.163 0.239 3.586 1.032 -1.801 0.729 RESID 381 (I): -5.380 0.061 -0.635 1.662 -0.445 0.535 RESID 382 (K): -0.599 0.416 0.342 -0.479 0.895 0.002 RESID 383 (I): 1.742 -0.168 1.834 0.502 -1.550 0.697 RESID 384 (I): -4.083 0.263 -1.432 0.996 0.325 0.045 RESID 385 (N): -3.296 -0.102 1.280 -0.098 -0.479 -0.516 RESID 386 (I): 1.448 -0.087 1.606 3.435 1.105 1.587 RESID 387 (P): ----- -0.127 2.223 0.421 -0.482 ----- RESID 388 (Q): 4.180 0.242 -1.190 -0.151 -0.499 0.445 RESID 389 (G): -1.477 ----- 0.084 -0.717 ----- 0.199 RESID 390 (T): -0.499 -0.066 0.714 0.145 -0.999 -0.624 RESID 391 (L): 7.011 0.780 0.726 2.856 0.654 1.316 RESID 392 (K): 4.769 -0.361 0.369 1.943 0.057 1.805 RESID 393 (A): -5.507 -0.046 0.969 -0.244 0.319 0.302 RESID 394 (E): -2.391 -0.144 0.146 0.214 1.097 -0.374 RESID 395 (V): 1.640 -0.539 -1.253 0.845 0.341 -0.120 RESID 396 (V): -2.872 -0.372 -1.180 0.503 0.690 -0.225 RESID 397 (L): -2.953 -0.094 -0.564 0.456 1.407 -0.636 RESID 398 (A): -2.345 0.057 0.269 -0.164 0.047 -0.808 RESID 399 (V): 1.029 -0.637 0.340 -0.707 0.122 0.010 RESID 400 (R): 2.970 0.307 0.268 0.670 0.665 0.132 RESID 401 (H): -2.682 0.160 -0.278 -0.368 0.534 -0.783 RESID 402 (L): -4.178 -0.182 -0.204 -0.442 -2.212 0.305 RESID 403 (G): -0.804 ----- 0.458 0.488 ----- -0.904 RESID 404 (Y): 0.067 0.190 2.858 -0.061 -0.997 0.423 RESID 405 (E): 3.959 -0.115 1.178 1.843 0.449 0.860 RESID 406 (F): -3.722 0.515 -1.551 0.808 0.290 0.762 RESID 407 (Y): -1.669 -0.040 -1.211 -1.315 3.811 0.803 RESID 408 (C): ----- 0.464 -1.138 -0.907 -1.897 ----- RESID 409 (D): 5.695 0.151 -0.852 0.718 -0.073 -0.251 RESID 410 (Y): 0.986 0.069 -1.211 0.517 3.176 -0.155 RESID 411 (I): 7.585 -0.285 -0.873 0.845 -4.088 -0.026 RESID 412 (D): -0.030 -0.162 0.932 -0.415 -0.016 -0.412 RESID 413 (E): -3.494 -0.077 -0.325 1.131 -0.317 -0.147 RESID 414 (N): -3.109 0.263 -0.872 -2.029 0.607 -0.097 RESID 415 (S): -0.307 -0.037 0.393 1.265 2.393 -0.246 RESID 416 (N): -3.253 -0.105 4.878 0.708 0.856 -0.417 RESID 417 (Q): -0.854 ----- 1.359 0.442 1.604 -0.294 RESID 418 (I): 1.964 ----- 1.535 0.868 -1.577 0.419 RESID 419 (N): -3.372 -0.090 0.613 0.048 -0.828 -0.124 RESID 444 (L): -1.095 -0.146 1.503 -0.045 -0.209 -0.045 RESID 445 (I): -2.466 -0.509 2.194 0.692 -1.679 -0.169 RESID 446 (Q): -4.595 -0.352 1.305 0.564 -2.516 0.205 RESID 447 (Q): 0.048 0.775 -1.065 -3.660 1.267 -0.208 RESID 448 (D): 2.902 0.034 -2.060 -1.759 0.494 -0.014 RESID 449 (Q): 0.891 -0.370 0.162 1.479 1.942 -0.160 RESID 450 (H): -1.324 -0.500 -0.723 0.444 -1.307 0.549 RESID 451 (P): ----- -0.045 0.448 0.064 -0.379 ----- RESID 452 (Q): -1.831 0.289 1.476 -0.613 1.362 0.545 RESID 453 (L): 7.344 -0.744 0.648 2.247 -0.429 0.257 RESID 454 (N): -5.924 -0.162 -0.443 1.242 1.059 -0.229 RESID 455 (D): -2.990 -0.108 0.584 -0.755 -0.329 -0.900 RESID 456 (L): 1.245 -0.862 -0.355 2.199 2.248 0.150 RESID 457 (L): -1.145 0.086 -1.559 -1.274 1.016 0.322 RESID 458 (K): -1.195 -0.049 -0.226 -1.939 -0.127 -0.883 RESID 459 (E): -1.412 -0.144 2.666 0.368 -0.277 -0.385 RESID 460 (G): 1.991 ----- 0.540 1.080 ----- 0.474 RESID 461 (Q): -1.967 0.828 1.154 -1.059 -1.285 0.080 RESID 462 (A): -0.228 0.702 0.292 -0.533 1.230 0.519 RESID 463 (M): 0.687 -0.276 -0.387 0.551 -0.968 -0.092 RESID 464 (I): 4.866 0.272 0.724 -2.052 -4.884 0.686 RESID 465 (R): -2.841 -0.372 0.962 0.372 0.208 -0.330 RESID 466 (F): 2.769 0.167 -0.250 1.931 -0.506 0.048 RESID 467 (Q): -0.529 0.069 1.053 1.935 0.556 1.622 RESID 468 (N): -7.793 -0.153 0.609 -0.025 -1.315 0.007 RESID 469 (S): -1.843 0.162 1.167 -1.148 -0.212 0.166 RESID 470 (D): 1.503 0.125 0.538 -0.218 0.332 -0.797 RESID 471 (E): -0.746 -0.271 -1.728 0.776 -0.246 -0.155 RESID 472 (Q): 0.753 1.976 -0.599 2.869 0.031 0.064 RESID 473 (R): -1.626 -0.162 1.702 0.383 0.038 -0.268 RESID 474 (L): 0.785 -0.154 0.458 -1.270 -1.129 -0.522 RESID 475 (A): 3.450 -0.388 0.077 0.569 0.307 -0.024 RESID 476 (I): -4.918 -0.083 0.612 -1.068 -0.969 0.114 RESID 477 (Q): -0.787 0.077 0.607 -0.438 -0.150 -0.875 RESID 478 (K): -1.136 -0.252 -2.053 -0.762 -0.159 0.359 RESID 479 (L): -3.318 0.484 -2.937 0.870 -2.316 -0.578 RESID 480 (L): ----- ----- -3.259 4.170 -3.594 ----- RESID 481 (N): 8.351 ----- 3.278 -1.327 1.526 0.749 RESID 485 (N): ----- 0.231 ----- -0.208 -0.594 ----- RESID 486 (K): -1.330 -0.085 -0.459 -0.042 -3.930 -0.053 RESID 487 (L): -0.520 -0.260 0.037 5.588 -2.908 -0.487 RESID 488 (Q): 3.227 0.541 -2.301 -0.871 0.958 -0.097 RESID 489 (I): -5.490 -0.090 -1.696 -0.462 -0.253 -0.114 RESID 490 (E): 0.757 -0.294 0.698 0.212 -0.122 0.055 RESID 491 (I): 3.571 -0.491 -0.913 1.227 -0.008 -0.106 RESID 492 (R): -1.776 -0.256 0.583 0.189 0.513 -0.126 RESID 493 (G): -1.174 ----- -0.261 0.505 ----- -0.054 RESID 494 (Q): 2.274 -0.062 -0.086 -0.679 -1.515 -0.006 RESID 495 (I): 2.213 -0.230 0.490 -0.312 -1.511 0.272 RESID 496 (C): 2.439 -0.135 0.406 1.776 -2.597 -0.107 RESID 497 (D): 0.816 -0.148 -1.017 1.937 -0.914 -0.791 RESID 498 (V): -2.815 0.195 -0.088 0.718 -1.098 -0.211 RESID 499 (I): -0.610 -0.144 -0.368 -0.585 -0.864 0.481 RESID 500 (S): -1.856 0.118 -0.129 -0.296 1.065 -0.094 RESID 501 (T): 1.141 0.044 0.426 -1.472 -0.072 -0.378 RESID 502 (I): -1.408 -0.184 -0.342 -0.181 -2.764 0.124 RESID 503 (P): ----- -0.098 -0.546 0.717 0.228 ----- RESID 504 (E): 1.905 0.228 0.304 -0.546 0.494 -0.084 RESID 505 (D): -0.945 -0.051 -1.244 -0.372 -0.815 0.244 RESID 506 (E): 2.953 -0.169 -0.066 0.043 0.010 -0.417 RESID 507 (E): -0.459 -0.326 -0.931 0.156 0.310 -0.244 RESID 508 (K): 0.865 -0.033 -0.153 0.770 0.459 -0.241 RESID 509 (N): -1.643 0.029 -0.054 -0.342 -1.101 0.410 RESID 510 (Y): 0.864 -0.246 -0.268 0.223 -0.869 -0.114 RESID 511 (W): -0.748 0.211 0.346 -0.754 -0.840 -0.716 RESID 512 (N): 1.605 0.004 -0.727 -0.107 0.395 -0.096 RESID 513 (Y): -0.310 -0.089 -0.539 -0.246 -0.719 -0.333 RESID 514 (I): 1.461 0.071 0.381 -1.716 0.143 -0.777 RESID 515 (K): -0.187 -0.306 0.265 -0.355 -0.134 -0.423 RESID 516 (F): -2.607 -0.112 -0.825 -0.777 -1.434 -0.610 RESID 517 (K): 3.602 -0.027 -1.337 -1.750 -0.810 -0.884 RESID 518 (K): 4.246 -0.077 -0.951 0.081 -1.590 0.239 DATA CS_STAT_INFO N RMS: 3.008 ppm Count: 117 Average Difference: 0.096 +/- 3.020 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 123 Average Difference: 0.031 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 1.276 ppm Count: 122 Average Difference: -0.058 +/- 1.280 ppm DATA CS_STAT_INFO CA RMS: 1.271 ppm Count: 123 Average Difference: -0.201 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 1.411 ppm Count: 119 Average Difference: 0.260 +/- 1.393 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 117 Average Difference: 0.035 +/- 0.561 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 369 (V): N 121.230 121.230 119.977 1.253 RESID 369 (V): HA 4.100 4.100 4.391 -0.291 RESID 369 (V): C 175.940 175.940 174.839 1.101 RESID 369 (V): CA 62.050 62.050 62.227 -0.177 RESID 369 (V): CB 32.770 32.770 33.053 -0.283 RESID 369 (V): H 8.090 8.090 7.997 0.093 RESID 370 (S): N 119.420 119.420 120.116 -0.696 RESID 370 (S): HA 4.410 4.410 4.857 -0.447 RESID 370 (S): C 174.320 174.320 174.793 -0.473 RESID 370 (S): CA 58.120 58.120 57.711 0.409 RESID 370 (S): CB 63.670 63.670 65.244 -1.574 RESID 370 (S): H 8.280 8.280 8.369 -0.089 RESID 371 (I): N 122.200 122.200 120.946 1.254 RESID 371 (I): HA 4.110 4.110 4.027 0.083 RESID 371 (I): C 175.560 175.560 175.855 -0.295 RESID 371 (I): CA 61.090 61.090 62.300 -1.210 RESID 371 (I): CB 38.990 38.990 38.281 0.709 RESID 371 (I): H 8.080 8.080 8.504 -0.424 RESID 372 (D): N 124.040 124.040 120.293 3.747 RESID 372 (D): HA 4.550 4.550 4.837 -0.287 RESID 372 (D): C 175.960 175.960 174.440 1.520 RESID 372 (D): CA 54.390 54.390 53.335 1.055 RESID 372 (D): CB 41.190 41.190 42.124 -0.934 RESID 372 (D): H 8.250 8.250 8.125 0.125 RESID 373 (V): N 119.830 119.830 119.343 0.487 RESID 373 (V): HA 4.030 4.030 4.296 -0.266 RESID 373 (V): C 175.230 175.230 174.484 0.746 RESID 373 (V): CA 61.950 61.950 60.820 1.130 RESID 373 (V): CB 32.870 32.870 33.615 -0.745 RESID 373 (V): H 7.930 7.930 8.080 -0.150 RESID 374 (E): N 124.720 124.720 125.452 -0.732 RESID 374 (E): HA 4.120 4.120 4.766 -0.646 RESID 374 (E): C 175.510 175.510 174.927 0.583 RESID 374 (E): CA 55.920 55.920 55.288 0.632 RESID 374 (E): CB 30.380 30.380 31.203 -0.823 RESID 374 (E): H 8.190 8.190 8.390 -0.200 RESID 375 (I): N 122.280 122.280 117.907 4.373 RESID 375 (I): HA 2.690 2.690 4.316 -1.626 RESID 375 (I): C 175.380 175.380 175.607 -0.227 RESID 375 (I): CA 61.380 61.380 59.258 2.122 RESID 375 (I): CB 38.320 38.320 38.953 -0.633 RESID 375 (I): H 7.850 7.850 8.147 -0.297 RESID 376 (K): N 125.620 125.620 121.385 4.235 RESID 376 (K): HA 4.250 4.250 4.528 -0.278 RESID 376 (K): C 175.520 175.520 177.012 -1.492 RESID 376 (K): CA 54.580 54.580 55.897 -1.317 RESID 376 (K): CB 33.640 33.640 33.147 0.493 RESID 376 (K): H 6.030 6.030 8.383 -2.353 RESID 377 (Q): N 122.160 122.160 121.634 0.526 RESID 377 (Q): HA 4.220 4.220 4.478 -0.258 RESID 377 (Q): C 176.290 176.290 176.926 -0.636 RESID 377 (Q): CA 56.500 56.500 57.385 -0.885 RESID 377 (Q): CB 30.100 30.100 29.564 0.535 RESID 377 (Q): H 8.370 8.370 8.605 -0.235 RESID 378 (N): N 117.500 117.500 118.051 -0.551 RESID 378 (N): HA 4.690 4.690 4.410 0.280 RESID 378 (N): C 173.390 173.390 176.740 -3.350 RESID 378 (N): CA 54.870 54.870 55.493 -0.623 RESID 378 (N): CB 37.650 37.650 37.720 -0.070 RESID 378 (N): H 9.420 9.420 8.559 0.861 RESID 379 (C): N 109.370 109.370 116.422 -7.052 RESID 379 (C): HA 4.620 4.620 4.162 0.458 RESID 379 (C): C 174.190 174.190 173.406 0.784 RESID 379 (C): CA 59.940 59.940 58.059 1.881 RESID 379 (C): CB 29.520 29.520 24.828 4.692 RESID 379 (C): H 8.360 8.360 8.221 0.139 RESID 380 (L): N 119.790 119.790 119.749 0.041 RESID 380 (L): HA 5.800 5.800 5.626 0.174 RESID 380 (L): C 179.190 179.190 175.541 3.649 RESID 380 (L): CA 54.200 54.200 53.290 0.910 RESID 380 (L): CB 44.350 44.350 46.078 -1.728 RESID 380 (L): H 8.300 8.300 7.576 0.724 RESID 381 (I): N 111.700 111.700 116.546 -4.846 RESID 381 (I): HA 4.610 4.610 4.562 0.048 RESID 381 (I): C 172.220 172.220 173.007 -0.787 RESID 381 (I): CA 61.380 61.380 59.805 1.575 RESID 381 (I): CB 41.670 41.670 42.147 -0.477 RESID 381 (I): H 8.670 8.670 8.119 0.551 RESID 382 (K): N 122.500 122.500 123.432 -0.932 RESID 382 (K): HA 5.410 5.410 5.057 0.353 RESID 382 (K): C 174.550 174.550 174.359 0.191 RESID 382 (K): CA 54.200 54.200 54.367 -0.167 RESID 382 (K): CB 37.460 37.460 36.458 1.002 RESID 382 (K): H 8.570 8.570 8.328 0.242 RESID 383 (I): N 126.610 126.610 124.384 2.226 RESID 383 (I): HA 4.740 4.740 4.798 -0.058 RESID 383 (I): C 175.430 175.430 173.574 1.856 RESID 383 (I): CA 60.130 60.130 59.678 0.452 RESID 383 (I): CB 40.330 40.330 41.835 -1.505 RESID 383 (I): H 9.150 9.150 8.373 0.777 RESID 384 (I): N 118.160 118.160 122.205 -4.045 RESID 384 (I): HA 5.250 5.250 5.106 0.144 RESID 384 (I): C 174.190 174.190 175.679 -1.489 RESID 384 (I): CA 59.940 59.940 58.856 1.084 RESID 384 (I): CB 41.380 41.380 41.139 0.241 RESID 384 (I): H 8.680 8.680 8.661 0.019 RESID 385 (N): N 113.020 113.020 115.562 -2.542 RESID 385 (N): HA 4.300 4.300 4.449 -0.149 RESID 385 (N): C 175.050 175.050 174.184 0.866 RESID 385 (N): CA 54.200 54.200 54.108 0.092 RESID 385 (N): CB 36.700 36.700 37.048 -0.348 RESID 385 (N): H 8.210 8.210 8.712 -0.502 RESID 386 (I): N 122.070 122.070 120.946 1.124 RESID 386 (I): HA 4.190 4.190 4.292 -0.102 RESID 386 (I): C 176.090 176.090 174.438 1.652 RESID 386 (I): CA 60.610 60.610 58.610 2.000 RESID 386 (I): CB 38.710 38.710 39.062 -0.352 RESID 386 (I): H 9.080 9.080 7.548 1.532 RESID 387 (P): HA 4.240 4.240 4.565 -0.325 RESID 387 (P): C 177.890 177.890 176.072 1.818 RESID 387 (P): CA 63.040 63.040 62.224 0.816 RESID 387 (P): CB 31.800 31.800 32.493 -0.694 RESID 388 (Q): N 125.840 125.840 122.207 3.633 RESID 388 (Q): HA 4.170 4.170 4.016 0.154 RESID 388 (Q): C 176.820 176.820 178.134 -1.314 RESID 388 (Q): CA 57.640 57.640 57.621 0.019 RESID 388 (Q): CB 28.370 28.370 29.161 -0.791 RESID 388 (Q): H 8.820 8.820 8.472 0.348 RESID 389 (G): N 114.500 114.500 114.950 -0.450 RESID 389 (G): C 174.670 174.670 174.828 -0.158 RESID 389 (G): CA 44.730 44.730 45.509 -0.779 RESID 389 (G): H 9.260 9.260 8.776 0.484 RESID 390 (T): N 117.920 117.920 118.593 -0.673 RESID 390 (T): HA 3.920 3.920 3.981 -0.061 RESID 390 (T): C 175.380 175.380 174.697 0.683 RESID 390 (T): CA 64.340 64.340 64.054 0.286 RESID 390 (T): CB 68.170 68.170 69.161 -0.991 RESID 390 (T): H 7.470 7.470 8.071 -0.601 RESID 391 (L): N 131.720 131.720 124.848 6.872 RESID 391 (L): HA 4.740 4.740 4.148 0.592 RESID 391 (L): C 179.070 179.070 178.241 0.829 RESID 391 (L): CA 54.390 54.390 51.764 2.626 RESID 391 (L): CB 42.440 42.440 41.881 0.559 RESID 391 (L): H 9.400 9.400 8.197 1.203 RESID 392 (K): N 125.440 125.440 121.001 4.439 RESID 392 (K): HA 3.480 3.480 3.917 -0.438 RESID 392 (K): C 178.260 178.260 177.908 0.352 RESID 392 (K): CA 61.180 61.180 59.312 1.869 RESID 392 (K): CB 31.820 31.820 31.835 -0.015 RESID 392 (K): H 9.920 9.920 8.570 1.350 RESID 393 (A): N 117.000 117.000 122.627 -5.627 RESID 393 (A): HA 3.950 3.950 4.038 -0.088 RESID 393 (A): C 180.330 180.330 179.419 0.911 RESID 393 (A): CA 55.160 55.160 55.421 -0.261 RESID 393 (A): CB 18.620 18.620 18.353 0.267 RESID 393 (A): H 8.710 8.710 8.498 0.212 RESID 394 (E): N 115.330 115.330 117.764 -2.434 RESID 394 (E): HA 3.950 3.950 4.122 -0.172 RESID 394 (E): C 179.170 179.170 179.172 -0.002 RESID 394 (E): CA 58.790 58.790 58.628 0.162 RESID 394 (E): CB 29.900 29.900 28.897 1.003 RESID 394 (E): H 7.400 7.400 7.765 -0.365 RESID 395 (V): N 121.910 121.910 119.747 2.163 RESID 395 (V): HA 3.260 3.260 3.775 -0.515 RESID 395 (V): C 177.000 177.000 178.364 -1.364 RESID 395 (V): CA 66.450 66.450 66.093 0.357 RESID 395 (V): CB 31.240 31.240 31.156 0.084 RESID 395 (V): H 7.160 7.160 7.243 -0.083 RESID 396 (V): N 117.390 117.390 120.539 -3.149 RESID 396 (V): HA 3.450 3.450 3.922 -0.472 RESID 396 (V): C 177.000 177.000 178.383 -1.383 RESID 396 (V): CA 66.830 66.830 65.415 1.415 RESID 396 (V): CB 31.910 31.910 30.822 1.089 RESID 396 (V): H 8.130 8.130 8.416 -0.286 RESID 397 (L): N 118.760 118.760 121.185 -2.425 RESID 397 (L): HA 3.850 3.850 3.981 -0.131 RESID 397 (L): C 178.230 178.230 178.798 -0.568 RESID 397 (L): CA 58.410 58.410 58.264 0.146 RESID 397 (L): CB 42.050 42.050 40.654 1.396 RESID 397 (L): H 7.840 7.840 8.438 -0.598 RESID 398 (A): N 118.670 118.670 121.549 -2.879 RESID 398 (A): HA 4.110 4.110 4.066 0.044 RESID 398 (A): C 179.970 179.970 179.527 0.443 RESID 398 (A): CA 54.780 54.780 54.886 -0.106 RESID 398 (A): CB 18.810 18.810 18.798 0.012 RESID 398 (A): H 7.060 7.060 7.698 -0.638 RESID 399 (V): N 117.170 117.170 115.660 1.510 RESID 399 (V): HA 3.380 3.380 3.975 -0.595 RESID 399 (V): C 179.020 179.020 178.725 0.295 RESID 399 (V): CA 64.910 64.910 65.522 -0.612 RESID 399 (V): CB 31.440 31.440 31.835 -0.395 RESID 399 (V): H 7.620 7.620 7.568 0.052 RESID 400 (R): N 124.050 124.050 120.912 3.138 RESID 400 (R): HA 4.220 4.220 3.941 0.279 RESID 400 (R): C 178.560 178.560 178.110 0.450 RESID 400 (R): CA 59.370 59.370 58.439 0.931 RESID 400 (R): CB 29.810 29.810 28.827 0.983 RESID 400 (R): H 8.900 8.900 8.783 0.117 RESID 401 (H): N 116.670 116.670 119.577 -2.907 RESID 401 (H): HA 4.390 4.390 4.257 0.133 RESID 401 (H): C 176.570 176.570 176.959 -0.389 RESID 401 (H): CA 58.440 58.440 58.950 -0.511 RESID 401 (H): CB 30.380 30.380 29.761 0.619 RESID 401 (H): H 7.310 7.310 7.920 -0.610 RESID 402 (L): N 115.950 115.950 120.151 -4.201 RESID 402 (L): HA 4.020 4.020 4.360 -0.340 RESID 402 (L): C 177.550 177.550 177.899 -0.349 RESID 402 (L): CA 56.500 56.500 57.073 -0.573 RESID 402 (L): CB 40.240 40.240 42.449 -2.209 RESID 402 (L): H 7.820 7.820 7.570 0.250 RESID 403 (G): N 101.040 101.040 101.885 -0.845 RESID 403 (G): C 173.610 173.610 173.258 0.352 RESID 403 (G): CA 45.590 45.590 45.219 0.371 RESID 403 (G): H 7.340 7.340 8.343 -1.003 RESID 404 (Y): N 119.000 119.000 118.982 0.018 RESID 404 (Y): HA 4.890 4.890 4.798 0.092 RESID 404 (Y): C 176.570 176.570 173.554 3.016 RESID 404 (Y): CA 57.070 57.070 57.292 -0.222 RESID 404 (Y): CB 41.190 41.190 42.280 -1.090 RESID 404 (Y): H 8.090 8.090 7.752 0.338 RESID 405 (E): N 124.770 124.770 120.963 3.807 RESID 405 (E): HA 4.190 4.190 4.297 -0.107 RESID 405 (E): C 175.610 175.610 174.552 1.058 RESID 405 (E): CA 57.170 57.170 55.348 1.822 RESID 405 (E): CB 30.100 30.100 30.222 -0.122 RESID 405 (E): H 9.620 9.620 8.772 0.848 RESID 406 (F): N 115.610 115.610 119.987 -4.377 RESID 406 (F): HA 5.060 5.060 4.645 0.415 RESID 406 (F): C 172.750 172.750 174.113 -1.363 RESID 406 (F): CA 55.920 55.920 55.063 0.857 RESID 406 (F): CB 40.620 40.620 40.022 0.598 RESID 406 (F): H 7.450 7.450 7.196 0.254 RESID 407 (Y): N 118.900 118.900 121.153 -2.253 RESID 407 (Y): HA 4.380 4.380 4.546 -0.166 RESID 407 (Y): C 174.700 174.700 175.701 -1.001 RESID 407 (Y): CA 56.500 56.500 58.218 -1.718 RESID 407 (Y): CB 40.810 40.810 37.165 3.645 RESID 407 (Y): H 8.730 8.730 7.868 0.862 RESID 408 (C): HA 5.350 5.350 5.050 0.300 RESID 408 (C): C 172.630 172.630 173.997 -1.367 RESID 408 (C): CA 56.430 56.430 56.473 -0.043 RESID 408 (C): CB 30.000 30.000 31.109 -1.109 RESID 409 (D): N 129.290 129.290 122.559 6.731 RESID 409 (D): HA 5.240 5.240 5.052 0.188 RESID 409 (D): C 173.840 173.840 174.275 -0.435 RESID 409 (D): CA 53.910 53.910 53.207 0.703 RESID 409 (D): CB 44.920 44.920 44.910 0.010 RESID 409 (D): H 9.020 9.020 9.354 -0.334 RESID 410 (Y): N 122.830 122.830 122.416 0.414 RESID 410 (Y): HA 4.800 4.800 4.731 0.069 RESID 410 (Y): C 172.800 172.800 173.984 -1.184 RESID 410 (Y): CA 57.170 57.170 56.947 0.223 RESID 410 (Y): CB 42.630 42.630 39.741 2.889 RESID 410 (Y): H 8.500 8.500 8.552 -0.052 RESID 411 (I): N 128.910 128.910 122.712 6.198 RESID 411 (I): HA 3.860 3.860 4.168 -0.308 RESID 411 (I): C 173.280 173.280 174.919 -1.639 RESID 411 (I): CA 60.510 60.510 58.320 2.190 RESID 411 (I): CB 37.270 37.270 40.772 -3.502 RESID 411 (I): H 7.880 7.880 8.019 -0.139 RESID 412 (D): N 125.340 125.340 122.533 2.807 RESID 412 (D): HA 4.490 4.490 4.615 -0.125 RESID 412 (D): C 176.670 176.670 176.029 0.641 RESID 412 (D): CA 52.670 52.670 52.562 0.108 RESID 412 (D): CB 42.240 42.240 41.677 0.563 RESID 412 (D): H 7.770 7.770 8.182 -0.412 RESID 413 (E): N 119.050 119.050 118.597 0.453 RESID 413 (E): HA 4.180 4.180 4.100 0.080 RESID 413 (E): C 176.590 176.590 175.654 0.936 RESID 413 (E): CA 57.360 57.360 57.074 0.286 RESID 413 (E): CB 30.000 30.000 27.523 2.477 RESID 413 (E): H 8.430 8.430 8.584 -0.154 RESID 414 (N): N 118.870 118.870 122.640 -3.770 RESID 414 (N): HA 4.710 4.710 4.534 0.176 RESID 414 (N): C 176.010 176.010 176.435 -0.425 RESID 414 (N): CA 53.820 53.820 55.025 -1.205 RESID 414 (N): CB 39.090 39.090 38.837 0.253 RESID 414 (N): H 8.540 8.540 8.116 0.424 RESID 415 (S): N 116.160 116.160 114.712 1.448 RESID 415 (S): HA 4.380 4.380 4.292 0.088 RESID 415 (S): C 174.540 174.540 174.227 0.313 RESID 415 (S): CA 59.370 59.370 59.378 -0.008 RESID 415 (S): CB 63.580 63.580 63.501 0.079 RESID 415 (S): H 8.100 8.100 8.233 -0.133 RESID 416 (N): N 120.250 120.250 118.969 1.281 RESID 416 (N): HA 4.460 4.460 4.576 -0.116 RESID 416 (N): C 179.190 179.190 174.548 4.642 RESID 416 (N): CA 53.530 53.530 53.251 0.279 RESID 416 (N): CB 38.510 38.510 39.014 -0.504 RESID 416 (N): H 8.290 8.290 7.778 0.512 RESID 417 (Q): N 119.880 119.880 121.110 -1.230 RESID 417 (Q): C 176.110 176.110 174.653 1.457 RESID 417 (Q): CA 55.920 55.920 56.580 -0.660 RESID 417 (Q): CB 29.240 29.240 29.615 -0.375 RESID 417 (Q): H 8.120 8.120 8.456 -0.336 RESID 418 (I): N 120.870 120.870 115.820 5.050 RESID 418 (I): C 176.090 176.090 174.517 1.573 RESID 418 (I): CA 61.660 61.660 59.222 2.438 RESID 418 (I): CB 38.510 38.510 41.041 -2.531 RESID 418 (I): H 7.990 7.990 7.890 0.100 RESID 419 (N): N 122.310 122.310 122.879 -0.569 RESID 419 (N): HA 4.700 4.700 4.774 -0.074 RESID 419 (N): C 175.480 175.480 175.358 0.122 RESID 419 (N): CA 53.150 53.150 53.362 -0.212 RESID 419 (N): CB 38.710 38.710 39.069 -0.359 RESID 419 (N): H 8.420 8.420 8.522 -0.102 RESID 444 (L): N 121.140 121.140 121.289 -0.149 RESID 444 (L): HA 4.260 4.260 4.478 -0.218 RESID 444 (L): C 177.220 177.220 176.143 1.077 RESID 444 (L): CA 55.540 55.540 56.072 -0.532 RESID 444 (L): CB 42.150 42.150 41.209 0.941 RESID 444 (L): H 7.910 7.910 8.114 -0.204 RESID 445 (I): N 120.760 120.760 124.907 -4.147 RESID 445 (I): HA 4.110 4.110 4.376 -0.266 RESID 445 (I): C 176.160 176.160 173.901 2.259 RESID 445 (I): CA 61.180 61.180 60.609 0.571 RESID 445 (I): CB 38.420 38.420 41.617 -3.197 RESID 445 (I): H 7.910 7.910 8.240 -0.330 RESID 446 (Q): N 123.860 123.860 124.098 -0.238 RESID 446 (Q): HA 4.270 4.270 4.471 -0.201 RESID 446 (Q): C 175.830 175.830 174.158 1.672 RESID 446 (Q): CA 55.830 55.830 55.460 0.370 RESID 446 (Q): CB 29.330 29.330 29.791 -0.461 RESID 446 (Q): H 8.310 8.310 8.335 -0.025 RESID 447 (Q): N 121.390 121.390 121.977 -0.587 RESID 447 (Q): HA 4.220 4.220 4.103 0.117 RESID 447 (Q): C 175.620 175.620 175.510 0.110 RESID 447 (Q): CA 56.110 56.110 55.500 0.610 RESID 447 (Q): CB 29.620 29.620 30.579 -0.959 RESID 447 (Q): H 8.370 8.370 6.838 1.532 RESID 448 (D): N 120.410 120.410 120.059 0.351 RESID 448 (D): HA 4.490 4.490 4.458 0.032 RESID 448 (D): C 175.910 175.910 177.156 -1.246 RESID 448 (D): CA 54.390 54.390 55.906 -1.516 RESID 448 (D): CB 41.100 41.100 40.970 0.130 RESID 448 (D): H 8.250 8.250 8.585 -0.335 RESID 449 (Q): N 118.730 118.730 117.608 1.122 RESID 449 (Q): HA 4.140 4.140 4.503 -0.363 RESID 449 (Q): C 175.300 175.300 175.735 -0.435 RESID 449 (Q): CA 55.910 55.910 55.506 0.404 RESID 449 (Q): CB 29.000 29.000 29.343 -0.343 RESID 449 (Q): H 8.180 8.180 7.964 0.216 RESID 450 (H): N 120.250 120.250 117.639 2.611 RESID 450 (H): HA 4.060 4.060 4.806 -0.746 RESID 450 (H): C 172.940 172.940 173.359 -0.419 RESID 450 (H): CA 54.030 54.030 52.378 1.652 RESID 450 (H): CB 29.590 29.590 29.991 -0.401 RESID 450 (H): H 7.990 7.990 7.939 0.051 RESID 451 (P): HA 4.380 4.380 4.485 -0.105 RESID 451 (P): C 176.340 176.340 176.282 0.058 RESID 451 (P): CA 63.250 63.250 62.556 0.694 RESID 451 (P): CB 32.190 32.190 33.140 -0.950 RESID 452 (Q): N 120.050 120.050 121.102 -1.052 RESID 452 (Q): HA 4.560 4.560 4.109 0.451 RESID 452 (Q): C 177.270 177.270 176.867 0.403 RESID 452 (Q): CA 54.330 54.330 55.905 -1.575 RESID 452 (Q): CB 30.580 30.580 29.128 1.452 RESID 452 (Q): H 8.830 8.830 8.083 0.747 RESID 453 (L): N 123.880 123.880 118.474 5.406 RESID 453 (L): HA 3.460 3.460 4.172 -0.712 RESID 453 (L): C 178.170 178.170 178.293 -0.123 RESID 453 (L): CA 57.400 57.400 57.673 -0.273 RESID 453 (L): CB 40.780 40.780 40.931 -0.151 RESID 453 (L): H 8.570 8.570 8.314 0.256 RESID 454 (N): N 113.340 113.340 117.711 -4.371 RESID 454 (N): HA 4.490 4.490 4.573 -0.083 RESID 454 (N): C 175.180 175.180 174.631 0.549 RESID 454 (N): CA 54.530 54.530 53.286 1.244 RESID 454 (N): CB 37.310 37.310 36.803 0.506 RESID 454 (N): H 8.250 8.250 8.315 -0.065 RESID 455 (D): N 116.700 116.700 119.988 -3.288 RESID 455 (D): HA 4.500 4.500 4.537 -0.037 RESID 455 (D): C 176.370 176.370 175.802 0.568 RESID 455 (D): CA 55.820 55.820 56.315 -0.495 RESID 455 (D): CB 41.070 41.070 41.833 -0.763 RESID 455 (D): H 7.540 7.540 8.287 -0.747 RESID 456 (L): N 118.870 118.870 119.194 -0.324 RESID 456 (L): HA 4.290 4.290 4.522 -0.232 RESID 456 (L): C 176.110 176.110 175.778 0.332 RESID 456 (L): CA 55.720 55.720 55.651 0.069 RESID 456 (L): CB 43.550 43.550 43.594 -0.044 RESID 456 (L): H 7.540 7.540 8.214 -0.674 RESID 457 (L): N 119.550 119.550 118.345 1.205 RESID 457 (L): HA 4.470 4.470 4.534 -0.064 RESID 457 (L): C 175.030 175.030 175.525 -0.495 RESID 457 (L): CA 53.140 53.140 53.276 -0.136 RESID 457 (L): CB 44.540 44.540 44.177 0.363 RESID 457 (L): H 7.770 7.770 8.290 -0.520 RESID 458 (K): N 119.380 119.380 121.131 -1.751 RESID 458 (K): HA 4.350 4.350 4.445 -0.095 RESID 458 (K): C 175.560 175.560 176.108 -0.548 RESID 458 (K): CA 53.240 53.240 55.197 -1.958 RESID 458 (K): CB 33.850 33.850 33.845 0.005 RESID 458 (K): H 7.330 7.330 8.167 -0.837 RESID 459 (E): N 118.410 118.410 122.793 -4.383 RESID 459 (E): HA 3.930 3.930 4.265 -0.335 RESID 459 (E): C 178.260 178.260 177.131 1.129 RESID 459 (E): CA 57.790 57.790 57.617 0.173 RESID 459 (E): CB 29.400 29.400 29.801 -0.401 RESID 459 (E): H 8.240 8.240 8.615 -0.375 RESID 460 (G): N 112.360 112.360 111.677 0.683 RESID 460 (G): C 173.170 173.170 172.362 0.808 RESID 460 (G): CA 46.320 46.320 44.782 1.538 RESID 460 (G): H 9.010 9.010 8.684 0.326 RESID 461 (Q): N 114.220 114.220 115.538 -1.318 RESID 461 (Q): HA 5.720 5.720 5.017 0.703 RESID 461 (Q): C 174.610 174.610 173.535 1.075 RESID 461 (Q): CA 53.140 53.140 54.308 -1.168 RESID 461 (Q): CB 31.570 31.570 32.448 -0.878 RESID 461 (Q): H 7.480 7.480 7.586 -0.106 RESID 462 (A): N 121.530 121.530 121.826 -0.296 RESID 462 (A): HA 5.500 5.500 4.830 0.670 RESID 462 (A): C 175.350 175.350 175.087 0.263 RESID 462 (A): CA 50.180 50.180 50.726 -0.546 RESID 462 (A): CB 23.760 23.760 22.429 1.331 RESID 462 (A): H 9.290 9.290 8.723 0.567 RESID 463 (M): N 121.620 121.620 121.225 0.395 RESID 463 (M): HA 5.030 5.030 5.462 -0.432 RESID 463 (M): C 174.100 174.100 174.418 -0.318 RESID 463 (M): CA 53.640 53.640 53.200 0.439 RESID 463 (M): CB 35.530 35.530 36.681 -1.151 RESID 463 (M): H 8.930 8.930 9.137 -0.207 RESID 464 (I): N 128.440 128.440 123.883 4.557 RESID 464 (I): HA 4.730 4.730 4.485 0.245 RESID 464 (I): C 173.160 173.160 172.334 0.826 RESID 464 (I): CA 57.300 57.300 59.378 -2.078 RESID 464 (I): CB 36.520 36.520 41.251 -4.731 RESID 464 (I): H 8.950 8.950 8.457 0.493 RESID 465 (R): N 125.870 125.870 129.061 -3.191 RESID 465 (R): HA 5.040 5.040 5.516 -0.476 RESID 465 (R): C 175.820 175.820 174.960 0.860 RESID 465 (R): CA 54.030 54.030 53.581 0.449 RESID 465 (R): CB 34.340 34.340 34.222 0.117 RESID 465 (R): H 8.650 8.650 9.026 -0.376 RESID 466 (F): N 125.750 125.750 124.039 1.711 RESID 466 (F): HA 4.810 4.810 4.739 0.071 RESID 466 (F): C 175.730 175.730 175.940 -0.210 RESID 466 (F): CA 58.780 58.780 56.893 1.887 RESID 466 (F): CB 39.880 39.880 40.355 -0.475 RESID 466 (F): H 9.030 9.030 9.049 -0.019 RESID 467 (Q): N 117.830 117.830 119.189 -1.359 RESID 467 (Q): HA 4.160 4.160 4.223 -0.063 RESID 467 (Q): C 176.420 176.420 174.654 1.766 RESID 467 (Q): CA 58.560 58.560 57.644 0.916 RESID 467 (Q): CB 29.850 29.850 29.172 0.678 RESID 467 (Q): H 10.380 10.380 8.751 1.629 RESID 468 (N): N 107.540 107.540 116.219 -8.679 RESID 468 (N): HA 4.720 4.720 4.922 -0.202 RESID 468 (N): C 175.230 175.230 175.040 0.190 RESID 468 (N): CA 52.650 52.650 52.198 0.452 RESID 468 (N): CB 39.880 39.880 40.766 -0.886 RESID 468 (N): H 7.640 7.640 8.000 -0.360 RESID 469 (S): N 115.180 115.180 121.482 -6.302 RESID 469 (S): HA 4.420 4.420 4.071 0.349 RESID 469 (S): C 176.800 176.800 175.385 1.415 RESID 469 (S): CA 60.070 60.070 62.138 -2.068 RESID 469 (S): CB 63.240 63.240 62.501 0.739 RESID 469 (S): H 8.950 8.950 8.902 0.048 RESID 470 (D): N 123.980 123.980 121.280 2.700 RESID 470 (D): HA 4.360 4.360 4.347 0.013 RESID 470 (D): C 178.580 178.580 178.578 0.002 RESID 470 (D): CA 57.400 57.400 57.136 0.264 RESID 470 (D): CB 40.180 40.180 39.622 0.558 RESID 470 (D): H 8.100 8.100 8.767 -0.667 RESID 471 (E): N 118.670 118.670 119.655 -0.985 RESID 471 (E): HA 3.350 3.350 3.700 -0.350 RESID 471 (E): C 176.700 176.700 178.402 -1.702 RESID 471 (E): CA 59.540 59.540 58.939 0.601 RESID 471 (E): CB 28.190 28.190 28.776 -0.586 RESID 471 (E): H 8.060 8.060 8.048 0.012 RESID 472 (Q): N 119.700 119.700 118.934 0.766 RESID 472 (Q): HA 4.470 4.470 2.576 1.894 RESID 472 (Q): C 177.220 177.220 177.739 -0.519 RESID 472 (Q): CA 60.470 60.470 57.681 2.789 RESID 472 (Q): CB 27.220 27.220 27.201 0.019 RESID 472 (Q): H 7.290 7.290 7.898 -0.608 RESID 473 (R): N 117.140 117.140 118.963 -1.823 RESID 473 (R): HA 3.680 3.680 3.804 -0.124 RESID 473 (R): C 180.000 180.000 178.339 1.661 RESID 473 (R): CA 59.480 59.480 59.119 0.361 RESID 473 (R): CB 29.790 29.790 29.768 0.022 RESID 473 (R): H 7.530 7.530 7.613 -0.083 RESID 474 (L): N 120.880 120.880 120.030 0.850 RESID 474 (L): HA 3.850 3.850 3.956 -0.106 RESID 474 (L): C 179.900 179.900 179.395 0.505 RESID 474 (L): CA 57.500 57.500 58.598 -1.098 RESID 474 (L): CB 40.780 40.780 41.811 -1.031 RESID 474 (L): H 7.610 7.610 7.900 -0.290 RESID 475 (A): N 123.820 123.820 120.085 3.735 RESID 475 (A): HA 3.830 3.830 4.217 -0.387 RESID 475 (A): C 179.610 179.610 179.470 0.140 RESID 475 (A): CA 55.820 55.820 55.045 0.775 RESID 475 (A): CB 18.610 18.610 18.255 0.355 RESID 475 (A): H 8.100 8.100 7.866 0.234 RESID 476 (I): N 115.850 115.850 120.703 -4.853 RESID 476 (I): HA 3.510 3.510 3.587 -0.077 RESID 476 (I): C 177.940 177.940 177.300 0.640 RESID 476 (I): CA 64.420 64.420 65.098 -0.678 RESID 476 (I): CB 37.010 37.010 38.023 -1.012 RESID 476 (I): H 7.800 7.800 7.864 -0.064 RESID 477 (Q): N 118.010 118.010 118.894 -0.884 RESID 477 (Q): HA 3.880 3.880 3.760 0.120 RESID 477 (Q): C 178.710 178.710 178.125 0.585 RESID 477 (Q): CA 58.880 58.880 59.160 -0.279 RESID 477 (Q): CB 28.310 28.310 28.426 -0.116 RESID 477 (Q): H 7.740 7.740 8.463 -0.723 RESID 478 (K): N 118.840 118.840 119.600 -0.760 RESID 478 (K): HA 3.850 3.850 4.141 -0.291 RESID 478 (K): C 177.450 177.450 179.589 -2.139 RESID 478 (K): CA 58.390 58.390 58.207 0.183 RESID 478 (K): CB 32.270 32.270 31.993 0.277 RESID 478 (K): H 7.770 7.770 7.493 0.277 RESID 479 (L): N 116.700 116.700 119.592 -2.892 RESID 479 (L): HA 4.460 4.460 4.056 0.404 RESID 479 (L): C 175.930 175.930 179.066 -3.136 RESID 479 (L): CA 58.590 58.590 57.688 0.902 RESID 479 (L): CB 39.390 39.390 41.732 -2.342 RESID 479 (L): H 7.440 7.440 7.704 -0.264 RESID 480 (L): C 173.840 173.840 178.285 -4.445 RESID 480 (L): CA 61.390 61.390 56.823 4.567 RESID 480 (L): CB 38.440 38.440 42.459 -4.019 RESID 481 (N): N 122.370 122.370 113.927 8.443 RESID 481 (N): C 177.050 177.050 174.881 2.169 RESID 481 (N): CA 53.190 53.190 56.018 -2.828 RESID 481 (N): CB 38.700 38.700 37.770 0.930 RESID 481 (N): H 8.470 8.470 7.965 0.505 RESID 485 (N): HA 4.670 4.670 4.434 0.236 RESID 485 (N): CA 53.440 53.440 53.661 -0.222 RESID 485 (N): CB 38.640 38.640 39.599 -0.959 RESID 486 (K): N 120.240 120.240 120.858 -0.618 RESID 486 (K): HA 4.260 4.260 4.434 -0.174 RESID 486 (K): C 176.130 176.130 176.344 -0.214 RESID 486 (K): CA 56.120 56.120 56.075 0.045 RESID 486 (K): CB 29.270 29.270 32.267 -2.997 RESID 486 (K): H 8.170 8.170 8.341 -0.171 RESID 487 (L): N 121.280 121.280 126.112 -4.832 RESID 487 (L): HA 4.050 4.050 4.347 -0.297 RESID 487 (L): C 176.060 176.060 176.435 -0.375 RESID 487 (L): CA 61.460 61.460 55.121 6.339 RESID 487 (L): CB 38.500 38.500 41.899 -3.399 RESID 487 (L): H 8.040 8.040 8.676 -0.636 RESID 488 (Q): N 123.190 123.190 120.966 2.224 RESID 488 (Q): HA 5.170 5.170 4.624 0.546 RESID 488 (Q): C 172.170 172.170 174.225 -2.055 RESID 488 (Q): CA 54.070 54.070 54.966 -0.896 RESID 488 (Q): CB 33.270 33.270 32.207 1.063 RESID 488 (Q): H 8.110 8.110 8.233 -0.123 RESID 489 (I): N 116.500 116.500 121.398 -4.898 RESID 489 (I): HA 4.470 4.470 4.517 -0.047 RESID 489 (I): C 171.910 171.910 173.377 -1.467 RESID 489 (I): CA 59.580 59.580 60.188 -0.608 RESID 489 (I): CB 42.660 42.660 42.823 -0.163 RESID 489 (I): H 8.620 8.620 8.645 -0.025 RESID 490 (E): N 128.900 128.900 128.725 0.175 RESID 490 (E): HA 4.900 4.900 5.199 -0.299 RESID 490 (E): C 175.760 175.760 175.525 0.235 RESID 490 (E): CA 55.220 55.220 55.092 0.128 RESID 490 (E): CB 30.780 30.780 30.733 0.047 RESID 490 (E): H 8.470 8.470 8.484 -0.014 RESID 491 (I): N 126.060 126.060 122.130 3.930 RESID 491 (I): HA 4.010 4.010 4.509 -0.499 RESID 491 (I): C 174.900 174.900 175.775 -0.875 RESID 491 (I): CA 60.960 60.960 59.713 1.247 RESID 491 (I): CB 40.680 40.680 40.653 0.027 RESID 491 (I): H 8.800 8.800 8.944 -0.144 RESID 492 (R): N 126.620 126.620 128.404 -1.784 RESID 492 (R): HA 3.740 3.740 4.004 -0.264 RESID 492 (R): C 176.470 176.470 175.866 0.604 RESID 492 (R): CA 57.100 57.100 56.925 0.175 RESID 492 (R): CB 29.100 29.100 28.546 0.554 RESID 492 (R): H 9.060 9.060 9.210 -0.150 RESID 493 (G): N 103.390 103.390 104.603 -1.213 RESID 493 (G): C 173.460 173.460 173.681 -0.221 RESID 493 (G): CA 45.620 45.620 45.120 0.500 RESID 493 (G): H 8.620 8.620 8.704 -0.084 RESID 494 (Q): N 120.430 120.430 117.663 2.767 RESID 494 (Q): HA 4.580 4.580 4.608 -0.028 RESID 494 (Q): C 174.240 174.240 174.373 -0.133 RESID 494 (Q): CA 53.390 53.390 53.824 -0.434 RESID 494 (Q): CB 31.020 31.020 32.245 -1.224 RESID 494 (Q): H 7.890 7.890 7.771 0.119 RESID 495 (I): N 124.090 124.090 121.901 2.189 RESID 495 (I): HA 3.940 3.940 4.150 -0.210 RESID 495 (I): C 176.390 176.390 175.995 0.395 RESID 495 (I): CA 61.260 61.260 61.830 -0.570 RESID 495 (I): CB 36.420 36.420 37.591 -1.171 RESID 495 (I): H 8.620 8.620 8.319 0.301 RESID 496 (C): N 129.840 129.840 127.708 2.132 RESID 496 (C): HA 4.580 4.580 4.699 -0.119 RESID 496 (C): C 173.630 173.630 173.123 0.507 RESID 496 (C): CA 58.170 58.170 56.564 1.606 RESID 496 (C): CB 28.580 28.580 31.676 -3.096 RESID 496 (C): H 9.150 9.150 9.274 -0.124 RESID 497 (D): N 122.830 122.830 120.710 2.120 RESID 497 (D): HA 4.770 4.770 4.947 -0.177 RESID 497 (D): C 173.690 173.690 174.650 -0.960 RESID 497 (D): CA 55.620 55.620 53.597 2.023 RESID 497 (D): CB 42.460 42.460 43.770 -1.310 RESID 497 (D): H 7.520 7.520 8.310 -0.790 RESID 498 (V): N 118.890 118.890 120.906 -2.016 RESID 498 (V): HA 4.680 4.680 4.636 0.044 RESID 498 (V): C 174.020 174.020 174.245 -0.225 RESID 498 (V): CA 60.520 60.520 60.532 -0.012 RESID 498 (V): CB 33.660 33.660 35.585 -1.925 RESID 498 (V): H 7.550 7.550 7.708 -0.158 RESID 499 (I): N 127.760 127.760 127.033 0.727 RESID 499 (I): HA 4.300 4.300 4.527 -0.227 RESID 499 (I): C 175.520 175.520 175.433 0.087 RESID 499 (I): CA 59.640 59.640 60.390 -0.750 RESID 499 (I): CB 39.230 39.230 40.006 -0.776 RESID 499 (I): H 9.460 9.460 9.120 0.340 RESID 500 (S): N 119.210 119.210 120.589 -1.379 RESID 500 (S): HA 4.570 4.570 4.437 0.133 RESID 500 (S): C 173.560 173.560 173.774 -0.214 RESID 500 (S): CA 58.390 58.390 58.704 -0.314 RESID 500 (S): CB 64.520 64.520 63.294 1.226 RESID 500 (S): H 8.700 8.700 8.806 -0.106 RESID 501 (T): N 117.710 117.710 117.080 0.630 RESID 501 (T): HA 4.470 4.470 4.471 -0.001 RESID 501 (T): C 173.060 173.060 172.851 0.209 RESID 501 (T): CA 60.270 60.270 61.918 -1.648 RESID 501 (T): CB 69.370 69.370 70.740 -1.370 RESID 501 (T): H 7.330 7.330 7.679 -0.349 RESID 502 (I): N 127.790 127.790 127.783 0.007 RESID 502 (I): HA 4.300 4.300 4.451 -0.151 RESID 502 (I): C 173.920 173.920 173.948 -0.028 RESID 502 (I): CA 56.710 56.710 57.239 -0.529 RESID 502 (I): CB 37.410 37.410 39.854 -2.444 RESID 502 (I): H 8.460 8.460 8.488 -0.028 RESID 503 (P): HA 4.540 4.540 4.516 0.024 RESID 503 (P): C 177.110 177.110 177.585 -0.475 RESID 503 (P): CA 63.140 63.140 62.200 0.940 RESID 503 (P): CB 33.060 33.060 32.642 0.418 RESID 504 (E): N 123.010 123.010 121.702 1.308 RESID 504 (E): HA 4.090 4.090 3.824 0.266 RESID 504 (E): C 178.540 178.540 178.398 0.142 RESID 504 (E): CA 60.270 60.270 60.755 -0.485 RESID 504 (E): CB 29.990 29.990 29.516 0.474 RESID 504 (E): H 8.820 8.820 8.854 -0.034 RESID 505 (D): N 117.450 117.450 118.502 -1.052 RESID 505 (D): HA 4.310 4.310 4.353 -0.043 RESID 505 (D): C 177.890 177.890 179.004 -1.114 RESID 505 (D): CA 57.100 57.100 57.630 -0.530 RESID 505 (D): CB 39.390 39.390 40.393 -1.003 RESID 505 (D): H 8.920 8.920 8.623 0.297 RESID 506 (E): N 121.960 121.960 118.585 3.375 RESID 506 (E): HA 4.040 4.040 4.180 -0.140 RESID 506 (E): C 178.590 178.590 178.584 0.006 RESID 506 (E): CA 59.080 59.080 59.154 -0.074 RESID 506 (E): CB 29.690 29.690 29.577 0.113 RESID 506 (E): H 7.140 7.140 7.553 -0.413 RESID 507 (E): N 120.960 120.960 121.275 -0.315 RESID 507 (E): HA 3.770 3.770 4.059 -0.289 RESID 507 (E): C 177.900 177.900 178.762 -0.862 RESID 507 (E): CA 60.370 60.370 60.206 0.164 RESID 507 (E): CB 29.990 29.990 29.594 0.396 RESID 507 (E): H 8.480 8.480 8.692 -0.212 RESID 508 (K): N 118.640 118.640 117.717 0.923 RESID 508 (K): HA 4.080 4.080 4.076 0.004 RESID 508 (K): C 179.300 179.300 179.406 -0.106 RESID 508 (K): CA 60.170 60.170 59.588 0.582 RESID 508 (K): CB 32.170 32.170 31.703 0.467 RESID 508 (K): H 8.300 8.300 8.574 -0.274 RESID 509 (N): N 117.400 117.400 119.041 -1.641 RESID 509 (N): HA 4.530 4.530 4.505 0.025 RESID 509 (N): C 177.830 177.830 177.843 -0.013 RESID 509 (N): CA 55.820 55.820 56.166 -0.346 RESID 509 (N): CB 37.810 37.810 38.898 -1.088 RESID 509 (N): H 8.100 8.100 7.671 0.429 RESID 510 (Y): N 122.870 122.870 122.122 0.748 RESID 510 (Y): HA 4.080 4.080 4.378 -0.298 RESID 510 (Y): C 177.060 177.060 177.497 -0.437 RESID 510 (Y): CA 62.250 62.250 62.078 0.172 RESID 510 (Y): CB 37.610 37.610 38.527 -0.917 RESID 510 (Y): H 8.530 8.530 8.648 -0.118 RESID 511 (W): N 118.790 118.790 119.642 -0.852 RESID 511 (W): HA 4.130 4.130 3.956 0.174 RESID 511 (W): C 178.810 178.810 178.568 0.242 RESID 511 (W): CA 60.960 60.960 62.623 -1.663 RESID 511 (W): CB 28.760 28.760 29.277 -0.517 RESID 511 (W): H 8.400 8.400 9.141 -0.741 RESID 512 (N): N 118.220 118.220 116.843 1.377 RESID 512 (N): HA 4.510 4.510 4.409 0.101 RESID 512 (N): C 176.820 176.820 177.540 -0.720 RESID 512 (N): CA 56.040 56.040 56.681 -0.641 RESID 512 (N): CB 38.300 38.300 38.361 -0.061 RESID 512 (N): H 8.200 8.200 8.247 -0.047 RESID 513 (Y): N 121.380 121.380 121.201 0.179 RESID 513 (Y): HA 4.120 4.120 4.127 -0.007 RESID 513 (Y): C 177.060 177.060 177.637 -0.577 RESID 513 (Y): CA 60.800 60.800 60.785 0.015 RESID 513 (Y): CB 37.610 37.610 38.242 -0.631 RESID 513 (Y): H 7.740 7.740 8.116 -0.376 RESID 514 (I): N 116.890 116.890 115.499 1.391 RESID 514 (I): HA 3.140 3.140 2.952 0.188 RESID 514 (I): C 178.210 178.210 177.857 0.353 RESID 514 (I): CA 62.740 62.740 64.420 -1.680 RESID 514 (I): CB 36.580 36.580 36.614 -0.034 RESID 514 (I): H 7.750 7.750 8.367 -0.617 RESID 515 (K): N 118.990 118.990 119.490 -0.500 RESID 515 (K): HA 3.830 3.830 3.904 -0.074 RESID 515 (K): C 177.480 177.480 178.688 -1.208 RESID 515 (K): CA 58.380 58.380 58.734 -0.354 RESID 515 (K): CB 32.270 32.270 32.264 0.006 RESID 515 (K): H 7.720 7.720 8.025 -0.305 RESID 516 (F): N 116.320 116.320 119.897 -3.577 RESID 516 (F): HA 4.410 4.410 4.372 0.038 RESID 516 (F): C 175.710 175.710 176.602 -0.892 RESID 516 (F): CA 58.450 58.450 60.256 -1.806 RESID 516 (F): CB 39.290 39.290 40.399 -1.109 RESID 516 (F): H 7.370 7.370 8.023 -0.653 RESID 517 (K): N 121.590 121.590 118.691 2.899 RESID 517 (K): HA 3.990 3.990 4.136 -0.146 RESID 517 (K): C 176.030 176.030 177.830 -1.800 RESID 517 (K): CA 56.410 56.410 58.475 -2.065 RESID 517 (K): CB 32.120 32.120 32.799 -0.679 RESID 517 (K): H 7.470 7.470 8.309 -0.839 RESID 518 (K): N 122.980 122.980 116.949 6.031 RESID 518 (K): HA 4.160 4.160 4.229 -0.069 RESID 518 (K): C 175.510 175.510 176.732 -1.222 RESID 518 (K): CA 56.210 56.210 56.180 0.030 RESID 518 (K): CB 32.760 32.760 33.384 -0.624 RESID 518 (K): H 8.160 8.160 8.158 0.002 N HA C CA CB H RESID 370 (S): -0.696 -0.447 -0.473 0.409 -1.574 -0.089 RESID 371 (I): 1.254 0.083 -0.295 -1.210 0.709 -0.424 RESID 372 (D): 3.747 -0.287 1.520 1.055 -0.934 0.125 RESID 373 (V): 0.487 -0.266 0.746 1.130 -0.745 -0.150 RESID 374 (E): -0.732 -0.646 0.583 0.632 -0.823 -0.200 RESID 375 (I): 4.373 -1.626 -0.227 2.122 -0.633 -0.297 RESID 376 (K): 4.235 -0.278 -1.492 -1.317 0.493 -2.353 RESID 377 (Q): 0.526 -0.258 -0.636 -0.885 0.535 -0.235 RESID 378 (N): -0.551 0.280 -3.350 -0.623 -0.070 0.861 RESID 379 (C): -7.052 0.458 0.784 1.881 4.692 0.139 RESID 380 (L): 0.041 0.174 3.649 0.910 -1.728 0.724 RESID 381 (I): -4.846 0.048 -0.787 1.575 -0.477 0.551 RESID 382 (K): -0.932 0.353 0.191 -0.167 1.002 0.242 RESID 383 (I): 2.226 -0.058 1.856 0.452 -1.505 0.777 RESID 384 (I): -4.045 0.144 -1.489 1.084 0.241 0.019 RESID 385 (N): -2.542 -0.149 0.866 0.092 -0.348 -0.502 RESID 386 (I): 1.124 -0.102 1.652 2.000 -0.352 1.532 RESID 387 (P): ----- -0.325 1.818 0.816 -0.694 ----- RESID 388 (Q): 3.633 0.154 -1.314 0.019 -0.791 0.348 RESID 389 (G): -0.450 ----- -0.158 -0.779 ----- 0.484 RESID 390 (T): -0.673 -0.061 0.683 0.286 -0.991 -0.601 RESID 391 (L): 6.872 0.592 0.829 2.626 0.559 1.203 RESID 392 (K): 4.439 -0.438 0.352 1.869 -0.015 1.350 RESID 393 (A): -5.627 -0.088 0.911 -0.261 0.267 0.212 RESID 394 (E): -2.434 -0.172 -0.002 0.162 1.003 -0.365 RESID 395 (V): 2.163 -0.515 -1.364 0.357 0.084 -0.083 RESID 396 (V): -3.149 -0.472 -1.383 1.415 1.089 -0.286 RESID 397 (L): -2.425 -0.131 -0.568 0.146 1.396 -0.598 RESID 398 (A): -2.879 0.044 0.443 -0.106 0.012 -0.638 RESID 399 (V): 1.510 -0.595 0.295 -0.612 -0.395 0.052 RESID 400 (R): 3.138 0.279 0.450 0.931 0.983 0.117 RESID 401 (H): -2.907 0.133 -0.389 -0.511 0.619 -0.610 RESID 402 (L): -4.201 -0.340 -0.349 -0.573 -2.209 0.250 RESID 403 (G): -0.845 ----- 0.352 0.371 ----- -1.003 RESID 404 (Y): 0.018 0.092 3.016 -0.222 -1.090 0.338 RESID 405 (E): 3.807 -0.107 1.058 1.822 -0.122 0.848 RESID 406 (F): -4.377 0.415 -1.363 0.857 0.598 0.254 RESID 407 (Y): -2.253 -0.166 -1.001 -1.718 3.645 0.862 RESID 408 (C): ----- 0.300 -1.367 -0.043 -1.109 ----- RESID 409 (D): 6.731 0.188 -0.435 0.703 0.010 -0.334 RESID 410 (Y): 0.414 0.069 -1.184 0.223 2.889 -0.052 RESID 411 (I): 6.198 -0.308 -1.639 2.190 -3.502 -0.139 RESID 412 (D): 2.807 -0.125 0.641 0.108 0.563 -0.412 RESID 413 (E): 0.453 0.080 0.936 0.286 2.477 -0.154 RESID 414 (N): -3.770 0.176 -0.425 -1.205 0.253 0.424 RESID 415 (S): 1.448 0.088 0.313 -0.008 0.079 -0.133 RESID 416 (N): 1.281 -0.116 4.642 0.279 -0.504 0.512 RESID 417 (Q): -1.230 ----- 1.457 -0.660 -0.375 -0.336 RESID 418 (I): 5.050 ----- 1.573 2.438 -2.531 0.100 RESID 419 (N): -0.569 -0.074 0.122 -0.212 -0.359 -0.102 RESID 444 (L): -0.149 -0.218 1.077 -0.532 0.941 -0.204 RESID 445 (I): -4.147 -0.266 2.259 0.571 -3.197 -0.330 RESID 446 (Q): -0.238 -0.201 1.672 0.370 -0.461 -0.025 RESID 447 (Q): -0.587 0.117 0.110 0.610 -0.959 1.532 RESID 448 (D): 0.351 0.032 -1.246 -1.516 0.130 -0.335 RESID 449 (Q): 1.122 -0.363 -0.435 0.404 -0.343 0.216 RESID 450 (H): 2.611 -0.746 -0.419 1.652 -0.401 0.051 RESID 451 (P): ----- -0.105 0.058 0.694 -0.950 ----- RESID 452 (Q): -1.052 0.451 0.403 -1.575 1.452 0.747 RESID 453 (L): 5.406 -0.712 -0.123 -0.273 -0.151 0.256 RESID 454 (N): -4.371 -0.083 0.549 1.244 0.506 -0.065 RESID 455 (D): -3.288 -0.037 0.568 -0.495 -0.763 -0.747 RESID 456 (L): -0.324 -0.232 0.332 0.069 -0.044 -0.674 RESID 457 (L): 1.205 -0.064 -0.495 -0.136 0.363 -0.520 RESID 458 (K): -1.751 -0.095 -0.548 -1.958 0.005 -0.837 RESID 459 (E): -4.383 -0.335 1.129 0.173 -0.401 -0.375 RESID 460 (G): 0.683 ----- 0.808 1.538 ----- 0.326 RESID 461 (Q): -1.318 0.703 1.075 -1.168 -0.878 -0.106 RESID 462 (A): -0.296 0.670 0.263 -0.546 1.331 0.567 RESID 463 (M): 0.395 -0.432 -0.318 0.439 -1.151 -0.207 RESID 464 (I): 4.557 0.245 0.826 -2.078 -4.731 0.493 RESID 465 (R): -3.191 -0.476 0.860 0.449 0.117 -0.376 RESID 466 (F): 1.711 0.071 -0.210 1.887 -0.475 -0.019 RESID 467 (Q): -1.359 -0.063 1.766 0.916 0.678 1.629 RESID 468 (N): -8.679 -0.202 0.190 0.452 -0.886 -0.360 RESID 469 (S): -6.302 0.349 1.415 -2.068 0.739 0.048 RESID 470 (D): 2.700 0.013 0.002 0.264 0.558 -0.667 RESID 471 (E): -0.985 -0.350 -1.702 0.601 -0.586 0.012 RESID 472 (Q): 0.766 1.894 -0.519 2.789 0.019 -0.608 RESID 473 (R): -1.823 -0.124 1.661 0.361 0.022 -0.083 RESID 474 (L): 0.850 -0.106 0.505 -1.098 -1.031 -0.290 RESID 475 (A): 3.735 -0.387 0.140 0.775 0.355 0.234 RESID 476 (I): -4.853 -0.077 0.640 -0.678 -1.012 -0.064 RESID 477 (Q): -0.884 0.120 0.585 -0.279 -0.116 -0.723 RESID 478 (K): -0.760 -0.291 -2.139 0.183 0.277 0.277 RESID 479 (L): -2.892 0.404 -3.136 0.902 -2.342 -0.264 RESID 480 (L): ----- ----- -4.445 4.567 -4.019 ----- RESID 481 (N): 8.443 ----- 2.169 -2.828 0.930 0.505 RESID 485 (N): ----- 0.236 ----- -0.222 -0.959 ----- RESID 486 (K): -0.618 -0.174 -0.214 0.045 -2.997 -0.171 RESID 487 (L): -4.832 -0.297 -0.375 6.339 -3.399 -0.636 RESID 488 (Q): 2.224 0.546 -2.055 -0.896 1.063 -0.123 RESID 489 (I): -4.898 -0.047 -1.467 -0.608 -0.163 -0.025 RESID 490 (E): 0.175 -0.299 0.235 0.128 0.047 -0.014 RESID 491 (I): 3.930 -0.499 -0.875 1.247 0.027 -0.144 RESID 492 (R): -1.784 -0.264 0.604 0.175 0.554 -0.150 RESID 493 (G): -1.213 ----- -0.221 0.500 ----- -0.084 RESID 494 (Q): 2.767 -0.028 -0.133 -0.434 -1.224 0.119 RESID 495 (I): 2.189 -0.210 0.395 -0.570 -1.171 0.301 RESID 496 (C): 2.132 -0.119 0.507 1.606 -3.096 -0.124 RESID 497 (D): 2.120 -0.177 -0.960 2.023 -1.310 -0.790 RESID 498 (V): -2.016 0.044 -0.225 -0.012 -1.925 -0.158 RESID 499 (I): 0.727 -0.227 0.087 -0.750 -0.776 0.340 RESID 500 (S): -1.379 0.133 -0.214 -0.314 1.226 -0.106 RESID 501 (T): 0.630 -0.001 0.209 -1.648 -1.370 -0.349 RESID 502 (I): 0.007 -0.151 -0.028 -0.529 -2.444 -0.028 RESID 503 (P): ----- 0.024 -0.475 0.940 0.418 ----- RESID 504 (E): 1.308 0.266 0.142 -0.485 0.474 -0.034 RESID 505 (D): -1.052 -0.043 -1.114 -0.530 -1.003 0.297 RESID 506 (E): 3.375 -0.140 0.006 -0.074 0.113 -0.413 RESID 507 (E): -0.315 -0.289 -0.862 0.164 0.396 -0.212 RESID 508 (K): 0.923 0.004 -0.106 0.582 0.467 -0.274 RESID 509 (N): -1.641 0.025 -0.013 -0.346 -1.088 0.429 RESID 510 (Y): 0.748 -0.298 -0.437 0.172 -0.917 -0.118 RESID 511 (W): -0.852 0.174 0.242 -1.663 -0.517 -0.741 RESID 512 (N): 1.377 0.101 -0.720 -0.641 -0.061 -0.047 RESID 513 (Y): 0.179 -0.007 -0.577 0.015 -0.631 -0.376 RESID 514 (I): 1.391 0.188 0.353 -1.680 -0.034 -0.617 RESID 515 (K): -0.500 -0.074 -1.208 -0.354 0.006 -0.305 RESID 516 (F): -3.577 0.038 -0.892 -1.806 -1.109 -0.653 RESID 517 (K): 2.899 -0.146 -1.800 -2.065 -0.679 -0.839 RESID 518 (K): 6.031 -0.069 -1.222 0.030 -0.624 0.002 DATA CS_STAT_INFO N RMS: 3.063 ppm Count: 117 Average Difference: -0.012 +/- 3.076 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 123 Average Difference: 0.047 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 1.246 ppm Count: 122 Average Difference: -0.025 +/- 1.251 ppm DATA CS_STAT_INFO CA RMS: 1.285 ppm Count: 123 Average Difference: -0.187 +/- 1.277 ppm DATA CS_STAT_INFO CB RMS: 1.378 ppm Count: 119 Average Difference: 0.329 +/- 1.343 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 117 Average Difference: 0.040 +/- 0.549 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 369 (V): N 121.230 121.230 120.610 0.620 RESID 369 (V): HA 4.100 4.100 4.352 -0.252 RESID 369 (V): C 175.940 175.940 174.961 0.979 RESID 369 (V): CA 62.050 62.050 62.343 -0.293 RESID 369 (V): CB 32.770 32.770 33.492 -0.722 RESID 369 (V): H 8.090 8.090 7.961 0.129 RESID 370 (S): N 119.420 119.420 120.152 -0.732 RESID 370 (S): HA 4.410 4.410 4.800 -0.390 RESID 370 (S): C 174.320 174.320 174.666 -0.346 RESID 370 (S): CA 58.120 58.120 57.939 0.181 RESID 370 (S): CB 63.670 63.670 64.771 -1.101 RESID 370 (S): H 8.280 8.280 8.467 -0.187 RESID 371 (I): N 122.200 122.200 120.729 1.471 RESID 371 (I): HA 4.110 4.110 3.987 0.123 RESID 371 (I): C 175.560 175.560 175.486 0.074 RESID 371 (I): CA 61.090 61.090 62.061 -0.971 RESID 371 (I): CB 38.990 38.990 38.381 0.609 RESID 371 (I): H 8.080 8.080 8.602 -0.522 RESID 372 (D): N 124.040 124.040 119.962 4.078 RESID 372 (D): HA 4.550 4.550 4.842 -0.292 RESID 372 (D): C 175.960 175.960 174.446 1.514 RESID 372 (D): CA 54.390 54.390 53.353 1.037 RESID 372 (D): CB 41.190 41.190 42.108 -0.918 RESID 372 (D): H 8.250 8.250 7.974 0.276 RESID 373 (V): N 119.830 119.830 119.849 -0.019 RESID 373 (V): HA 4.030 4.030 4.307 -0.277 RESID 373 (V): C 175.230 175.230 174.541 0.689 RESID 373 (V): CA 61.950 61.950 61.277 0.673 RESID 373 (V): CB 32.870 32.870 34.161 -1.291 RESID 373 (V): H 7.930 7.930 8.322 -0.392 RESID 374 (E): N 124.720 124.720 124.996 -0.276 RESID 374 (E): HA 4.120 4.120 4.658 -0.538 RESID 374 (E): C 175.510 175.510 175.603 -0.093 RESID 374 (E): CA 55.920 55.920 55.586 0.334 RESID 374 (E): CB 30.380 30.380 31.763 -1.383 RESID 374 (E): H 8.190 8.190 8.308 -0.118 RESID 375 (I): N 122.280 122.280 118.482 3.798 RESID 375 (I): HA 2.690 2.690 4.315 -1.625 RESID 375 (I): C 175.380 175.380 175.534 -0.154 RESID 375 (I): CA 61.380 61.380 59.971 1.409 RESID 375 (I): CB 38.320 38.320 38.942 -0.622 RESID 375 (I): H 7.850 7.850 8.160 -0.310 RESID 376 (K): N 125.620 125.620 120.598 5.022 RESID 376 (K): HA 4.250 4.250 4.289 -0.039 RESID 376 (K): C 175.520 175.520 175.761 -0.241 RESID 376 (K): CA 54.580 54.580 56.556 -1.976 RESID 376 (K): CB 33.640 33.640 32.060 1.580 RESID 376 (K): H 6.030 6.030 8.056 -2.026 RESID 377 (Q): N 122.160 122.160 123.359 -1.199 RESID 377 (Q): HA 4.220 4.220 4.369 -0.149 RESID 377 (Q): C 176.290 176.290 176.730 -0.440 RESID 377 (Q): CA 56.500 56.500 56.608 -0.108 RESID 377 (Q): CB 30.100 30.100 30.390 -0.290 RESID 377 (Q): H 8.370 8.370 7.880 0.490 RESID 378 (N): N 117.500 117.500 117.004 0.496 RESID 378 (N): HA 4.690 4.690 4.450 0.240 RESID 378 (N): C 173.390 173.390 176.678 -3.288 RESID 378 (N): CA 54.870 54.870 55.050 -0.180 RESID 378 (N): CB 37.650 37.650 37.761 -0.111 RESID 378 (N): H 9.420 9.420 8.542 0.878 RESID 379 (C): N 109.370 109.370 116.149 -6.779 RESID 379 (C): HA 4.620 4.620 4.163 0.457 RESID 379 (C): C 174.190 174.190 173.569 0.621 RESID 379 (C): CA 59.940 59.940 58.488 1.452 RESID 379 (C): CB 29.520 29.520 25.080 4.440 RESID 379 (C): H 8.360 8.360 8.244 0.116 RESID 380 (L): N 119.790 119.790 120.023 -0.233 RESID 380 (L): HA 5.800 5.800 5.413 0.387 RESID 380 (L): C 179.190 179.190 175.692 3.498 RESID 380 (L): CA 54.200 54.200 53.402 0.798 RESID 380 (L): CB 44.350 44.350 45.708 -1.358 RESID 380 (L): H 8.300 8.300 7.711 0.589 RESID 381 (I): N 111.700 111.700 115.819 -4.119 RESID 381 (I): HA 4.610 4.610 4.570 0.040 RESID 381 (I): C 172.220 172.220 172.963 -0.743 RESID 381 (I): CA 61.380 61.380 59.916 1.464 RESID 381 (I): CB 41.670 41.670 42.223 -0.553 RESID 381 (I): H 8.670 8.670 8.213 0.457 RESID 382 (K): N 122.500 122.500 121.686 0.814 RESID 382 (K): HA 5.410 5.410 4.864 0.546 RESID 382 (K): C 174.550 174.550 174.150 0.400 RESID 382 (K): CA 54.200 54.200 54.649 -0.449 RESID 382 (K): CB 37.460 37.460 37.014 0.446 RESID 382 (K): H 8.570 8.570 8.703 -0.133 RESID 383 (I): N 126.610 126.610 124.775 1.835 RESID 383 (I): HA 4.740 4.740 5.004 -0.264 RESID 383 (I): C 175.430 175.430 173.639 1.791 RESID 383 (I): CA 60.130 60.130 59.517 0.613 RESID 383 (I): CB 40.330 40.330 41.924 -1.594 RESID 383 (I): H 9.150 9.150 8.316 0.834 RESID 384 (I): N 118.160 118.160 122.964 -4.804 RESID 384 (I): HA 5.250 5.250 4.787 0.463 RESID 384 (I): C 174.190 174.190 175.181 -0.991 RESID 384 (I): CA 59.940 59.940 59.091 0.849 RESID 384 (I): CB 41.380 41.380 40.750 0.630 RESID 384 (I): H 8.680 8.680 8.922 -0.242 RESID 385 (N): N 113.020 113.020 115.440 -2.420 RESID 385 (N): HA 4.300 4.300 4.416 -0.116 RESID 385 (N): C 175.050 175.050 174.253 0.797 RESID 385 (N): CA 54.200 54.200 53.949 0.251 RESID 385 (N): CB 36.700 36.700 36.766 -0.066 RESID 385 (N): H 8.210 8.210 8.802 -0.592 RESID 386 (I): N 122.070 122.070 121.391 0.679 RESID 386 (I): HA 4.190 4.190 4.167 0.023 RESID 386 (I): C 176.090 176.090 173.833 2.257 RESID 386 (I): CA 60.610 60.610 58.888 1.722 RESID 386 (I): CB 38.710 38.710 39.423 -0.713 RESID 386 (I): H 9.080 9.080 7.623 1.457 RESID 387 (P): HA 4.240 4.240 4.586 -0.346 RESID 387 (P): C 177.890 177.890 175.981 1.909 RESID 387 (P): CA 63.040 63.040 61.932 1.108 RESID 387 (P): CB 31.800 31.800 33.013 -1.213 RESID 388 (Q): N 125.840 125.840 124.882 0.958 RESID 388 (Q): HA 4.170 4.170 4.042 0.128 RESID 388 (Q): C 176.820 176.820 178.035 -1.215 RESID 388 (Q): CA 57.640 57.640 57.296 0.344 RESID 388 (Q): CB 28.370 28.370 29.058 -0.688 RESID 388 (Q): H 8.820 8.820 8.453 0.367 RESID 389 (G): N 114.500 114.500 116.043 -1.543 RESID 389 (G): C 174.670 174.670 174.694 -0.024 RESID 389 (G): CA 44.730 44.730 45.773 -1.043 RESID 389 (G): H 9.260 9.260 8.873 0.387 RESID 390 (T): N 117.920 117.920 118.767 -0.847 RESID 390 (T): HA 3.920 3.920 3.976 -0.056 RESID 390 (T): C 175.380 175.380 175.115 0.265 RESID 390 (T): CA 64.340 64.340 64.758 -0.418 RESID 390 (T): CB 68.170 68.170 68.929 -0.759 RESID 390 (T): H 7.470 7.470 8.033 -0.563 RESID 391 (L): N 131.720 131.720 124.369 7.351 RESID 391 (L): HA 4.740 4.740 4.612 0.128 RESID 391 (L): C 179.070 179.070 178.533 0.537 RESID 391 (L): CA 54.390 54.390 52.108 2.282 RESID 391 (L): CB 42.440 42.440 43.192 -0.752 RESID 391 (L): H 9.400 9.400 8.025 1.375 RESID 392 (K): N 125.440 125.440 120.456 4.984 RESID 392 (K): HA 3.480 3.480 3.916 -0.436 RESID 392 (K): C 178.260 178.260 177.809 0.451 RESID 392 (K): CA 61.180 61.180 59.186 1.994 RESID 392 (K): CB 31.820 31.820 31.518 0.302 RESID 392 (K): H 9.920 9.920 8.389 1.531 RESID 393 (A): N 117.000 117.000 122.712 -5.712 RESID 393 (A): HA 3.950 3.950 3.996 -0.046 RESID 393 (A): C 180.330 180.330 179.236 1.094 RESID 393 (A): CA 55.160 55.160 55.468 -0.307 RESID 393 (A): CB 18.620 18.620 18.337 0.283 RESID 393 (A): H 8.710 8.710 8.478 0.232 RESID 394 (E): N 115.330 115.330 117.865 -2.535 RESID 394 (E): HA 3.950 3.950 4.091 -0.141 RESID 394 (E): C 179.170 179.170 179.170 0.000 RESID 394 (E): CA 58.790 58.790 58.691 0.099 RESID 394 (E): CB 29.900 29.900 28.751 1.149 RESID 394 (E): H 7.400 7.400 7.877 -0.477 RESID 395 (V): N 121.910 121.910 119.634 2.276 RESID 395 (V): HA 3.260 3.260 3.783 -0.523 RESID 395 (V): C 177.000 177.000 178.387 -1.387 RESID 395 (V): CA 66.450 66.450 66.017 0.433 RESID 395 (V): CB 31.240 31.240 31.103 0.137 RESID 395 (V): H 7.160 7.160 7.260 -0.100 RESID 396 (V): N 117.390 117.390 120.722 -3.332 RESID 396 (V): HA 3.450 3.450 3.923 -0.473 RESID 396 (V): C 177.000 177.000 178.439 -1.439 RESID 396 (V): CA 66.830 66.830 65.433 1.397 RESID 396 (V): CB 31.910 31.910 30.861 1.049 RESID 396 (V): H 8.130 8.130 8.377 -0.247 RESID 397 (L): N 118.760 118.760 121.106 -2.346 RESID 397 (L): HA 3.850 3.850 3.964 -0.114 RESID 397 (L): C 178.230 178.230 178.883 -0.653 RESID 397 (L): CA 58.410 58.410 58.118 0.292 RESID 397 (L): CB 42.050 42.050 40.597 1.452 RESID 397 (L): H 7.840 7.840 8.660 -0.820 RESID 398 (A): N 118.670 118.670 121.640 -2.970 RESID 398 (A): HA 4.110 4.110 4.140 -0.030 RESID 398 (A): C 179.970 179.970 179.458 0.512 RESID 398 (A): CA 54.780 54.780 55.070 -0.290 RESID 398 (A): CB 18.810 18.810 18.806 0.004 RESID 398 (A): H 7.060 7.060 8.036 -0.976 RESID 399 (V): N 117.170 117.170 116.758 0.412 RESID 399 (V): HA 3.380 3.380 4.038 -0.658 RESID 399 (V): C 179.020 179.020 178.641 0.379 RESID 399 (V): CA 64.910 64.910 65.181 -0.271 RESID 399 (V): CB 31.440 31.440 31.396 0.044 RESID 399 (V): H 7.620 7.620 7.615 0.005 RESID 400 (R): N 124.050 124.050 121.319 2.731 RESID 400 (R): HA 4.220 4.220 3.902 0.318 RESID 400 (R): C 178.560 178.560 178.081 0.479 RESID 400 (R): CA 59.370 59.370 58.529 0.841 RESID 400 (R): CB 29.810 29.810 29.027 0.782 RESID 400 (R): H 8.900 8.900 8.818 0.082 RESID 401 (H): N 116.670 116.670 119.414 -2.744 RESID 401 (H): HA 4.390 4.390 4.243 0.147 RESID 401 (H): C 176.570 176.570 176.697 -0.127 RESID 401 (H): CA 58.440 58.440 58.662 -0.222 RESID 401 (H): CB 30.380 30.380 29.448 0.932 RESID 401 (H): H 7.310 7.310 8.136 -0.826 RESID 402 (L): N 115.950 115.950 119.605 -3.655 RESID 402 (L): HA 4.020 4.020 3.994 0.026 RESID 402 (L): C 177.550 177.550 178.041 -0.491 RESID 402 (L): CA 56.500 56.500 56.847 -0.347 RESID 402 (L): CB 40.240 40.240 42.365 -2.125 RESID 402 (L): H 7.820 7.820 7.398 0.422 RESID 403 (G): N 101.040 101.040 101.778 -0.738 RESID 403 (G): C 173.610 173.610 173.504 0.106 RESID 403 (G): CA 45.590 45.590 45.299 0.291 RESID 403 (G): H 7.340 7.340 8.280 -0.940 RESID 404 (Y): N 119.000 119.000 119.058 -0.058 RESID 404 (Y): HA 4.890 4.890 4.799 0.091 RESID 404 (Y): C 176.570 176.570 173.567 3.003 RESID 404 (Y): CA 57.070 57.070 57.493 -0.423 RESID 404 (Y): CB 41.190 41.190 42.597 -1.407 RESID 404 (Y): H 8.090 8.090 7.790 0.300 RESID 405 (E): N 124.770 124.770 121.121 3.649 RESID 405 (E): HA 4.190 4.190 4.359 -0.169 RESID 405 (E): C 175.610 175.610 174.509 1.101 RESID 405 (E): CA 57.170 57.170 55.409 1.761 RESID 405 (E): CB 30.100 30.100 30.007 0.093 RESID 405 (E): H 9.620 9.620 8.692 0.928 RESID 406 (F): N 115.610 115.610 121.045 -5.435 RESID 406 (F): HA 5.060 5.060 4.883 0.177 RESID 406 (F): C 172.750 172.750 174.145 -1.395 RESID 406 (F): CA 55.920 55.920 55.535 0.385 RESID 406 (F): CB 40.620 40.620 40.231 0.389 RESID 406 (F): H 7.450 7.450 7.019 0.431 RESID 407 (Y): N 118.900 118.900 121.007 -2.107 RESID 407 (Y): HA 4.380 4.380 4.559 -0.179 RESID 407 (Y): C 174.700 174.700 175.812 -1.112 RESID 407 (Y): CA 56.500 56.500 57.932 -1.432 RESID 407 (Y): CB 40.810 40.810 37.703 3.107 RESID 407 (Y): H 8.730 8.730 8.267 0.463 RESID 408 (C): HA 5.350 5.350 4.903 0.447 RESID 408 (C): C 172.630 172.630 173.436 -0.806 RESID 408 (C): CA 56.430 56.430 57.005 -0.575 RESID 408 (C): CB 30.000 30.000 31.899 -1.899 RESID 409 (D): N 129.290 129.290 123.079 6.211 RESID 409 (D): HA 5.240 5.240 5.116 0.124 RESID 409 (D): C 173.840 173.840 174.845 -1.005 RESID 409 (D): CA 53.910 53.910 53.403 0.507 RESID 409 (D): CB 44.920 44.920 45.156 -0.236 RESID 409 (D): H 9.020 9.020 9.020 0.000 RESID 410 (Y): N 122.830 122.830 121.813 1.017 RESID 410 (Y): HA 4.800 4.800 4.811 -0.011 RESID 410 (Y): C 172.800 172.800 173.848 -1.048 RESID 410 (Y): CA 57.170 57.170 56.876 0.294 RESID 410 (Y): CB 42.630 42.630 39.938 2.692 RESID 410 (Y): H 8.500 8.500 8.762 -0.262 RESID 411 (I): N 128.910 128.910 122.738 6.172 RESID 411 (I): HA 3.860 3.860 4.093 -0.233 RESID 411 (I): C 173.280 173.280 174.636 -1.356 RESID 411 (I): CA 60.510 60.510 59.774 0.736 RESID 411 (I): CB 37.270 37.270 40.668 -3.398 RESID 411 (I): H 7.880 7.880 7.709 0.171 RESID 412 (D): N 125.340 125.340 123.848 1.492 RESID 412 (D): HA 4.490 4.490 4.595 -0.105 RESID 412 (D): C 176.670 176.670 175.764 0.906 RESID 412 (D): CA 52.670 52.670 52.753 -0.083 RESID 412 (D): CB 42.240 42.240 41.382 0.858 RESID 412 (D): H 7.770 7.770 8.143 -0.372 RESID 413 (E): N 119.050 119.050 120.742 -1.692 RESID 413 (E): HA 4.180 4.180 4.207 -0.027 RESID 413 (E): C 176.590 176.590 177.009 -0.419 RESID 413 (E): CA 57.360 57.360 56.349 1.011 RESID 413 (E): CB 30.000 30.000 29.683 0.317 RESID 413 (E): H 8.430 8.430 8.475 -0.045 RESID 414 (N): N 118.870 118.870 121.609 -2.739 RESID 414 (N): HA 4.710 4.710 4.560 0.150 RESID 414 (N): C 176.010 176.010 175.529 0.481 RESID 414 (N): CA 53.820 53.820 54.545 -0.726 RESID 414 (N): CB 39.090 39.090 38.748 0.342 RESID 414 (N): H 8.540 8.540 8.682 -0.142 RESID 415 (S): N 116.160 116.160 116.795 -0.635 RESID 415 (S): HA 4.380 4.380 4.278 0.102 RESID 415 (S): C 174.540 174.540 173.784 0.756 RESID 415 (S): CA 59.370 59.370 59.151 0.219 RESID 415 (S): CB 63.580 63.580 61.634 1.946 RESID 415 (S): H 8.100 8.100 8.086 0.014 RESID 416 (N): N 120.250 120.250 122.567 -2.317 RESID 416 (N): HA 4.460 4.460 4.383 0.077 RESID 416 (N): C 179.190 179.190 175.654 3.536 RESID 416 (N): CA 53.530 53.530 53.170 0.359 RESID 416 (N): CB 38.510 38.510 38.298 0.212 RESID 416 (N): H 8.290 8.290 8.491 -0.201 RESID 417 (Q): N 119.880 119.880 120.466 -0.586 RESID 417 (Q): C 176.110 176.110 175.879 0.231 RESID 417 (Q): CA 55.920 55.920 55.833 0.087 RESID 417 (Q): CB 29.240 29.240 29.561 -0.321 RESID 417 (Q): H 8.120 8.120 8.427 -0.307 RESID 418 (I): N 120.870 120.870 119.764 1.106 RESID 418 (I): C 176.090 176.090 174.768 1.322 RESID 418 (I): CA 61.660 61.660 59.227 2.433 RESID 418 (I): CB 38.510 38.510 37.590 0.920 RESID 418 (I): H 7.990 7.990 8.214 -0.224 RESID 419 (N): N 122.310 122.310 123.114 -0.804 RESID 419 (N): HA 4.700 4.700 4.834 -0.134 RESID 419 (N): C 175.480 175.480 174.363 1.117 RESID 419 (N): CA 53.150 53.150 52.312 0.838 RESID 419 (N): CB 38.710 38.710 40.989 -2.280 RESID 419 (N): H 8.420 8.420 8.515 -0.095 RESID 444 (L): N 121.140 121.140 118.793 2.347 RESID 444 (L): HA 4.260 4.260 4.798 -0.538 RESID 444 (L): C 177.220 177.220 175.622 1.598 RESID 444 (L): CA 55.540 55.540 54.798 0.742 RESID 444 (L): CB 42.150 42.150 41.684 0.466 RESID 444 (L): H 7.910 7.910 8.192 -0.282 RESID 445 (I): N 120.760 120.760 122.763 -2.003 RESID 445 (I): HA 4.110 4.110 4.433 -0.323 RESID 445 (I): C 176.160 176.160 174.007 2.153 RESID 445 (I): CA 61.180 61.180 60.334 0.846 RESID 445 (I): CB 38.420 38.420 41.684 -3.264 RESID 445 (I): H 7.910 7.910 8.242 -0.332 RESID 446 (Q): N 123.860 123.860 126.584 -2.724 RESID 446 (Q): HA 4.270 4.270 4.691 -0.421 RESID 446 (Q): C 175.830 175.830 174.675 1.155 RESID 446 (Q): CA 55.830 55.830 55.080 0.750 RESID 446 (Q): CB 29.330 29.330 30.828 -1.498 RESID 446 (Q): H 8.310 8.310 8.319 -0.009 RESID 447 (Q): N 121.390 121.390 124.759 -3.369 RESID 447 (Q): HA 4.220 4.220 4.294 -0.074 RESID 447 (Q): C 175.620 175.620 175.927 -0.307 RESID 447 (Q): CA 56.110 56.110 56.092 0.018 RESID 447 (Q): CB 29.620 29.620 28.956 0.664 RESID 447 (Q): H 8.370 8.370 8.578 -0.208 RESID 448 (D): N 120.410 120.410 119.055 1.355 RESID 448 (D): HA 4.490 4.490 4.428 0.062 RESID 448 (D): C 175.910 175.910 176.865 -0.955 RESID 448 (D): CA 54.390 54.390 56.365 -1.975 RESID 448 (D): CB 41.100 41.100 40.903 0.197 RESID 448 (D): H 8.250 8.250 8.371 -0.121 RESID 449 (Q): N 118.730 118.730 117.628 1.102 RESID 449 (Q): HA 4.140 4.140 4.479 -0.339 RESID 449 (Q): C 175.300 175.300 174.317 0.983 RESID 449 (Q): CA 55.910 55.910 55.103 0.807 RESID 449 (Q): CB 29.000 29.000 29.199 -0.199 RESID 449 (Q): H 8.180 8.180 8.209 -0.029 RESID 450 (H): N 120.250 120.250 118.533 1.717 RESID 450 (H): HA 4.060 4.060 4.690 -0.630 RESID 450 (H): C 172.940 172.940 173.897 -0.957 RESID 450 (H): CA 54.030 54.030 53.841 0.189 RESID 450 (H): CB 29.590 29.590 31.032 -1.442 RESID 450 (H): H 7.990 7.990 7.940 0.050 RESID 451 (P): HA 4.380 4.380 4.431 -0.051 RESID 451 (P): C 176.340 176.340 175.660 0.680 RESID 451 (P): CA 63.250 63.250 62.938 0.312 RESID 451 (P): CB 32.190 32.190 32.443 -0.253 RESID 452 (Q): N 120.050 120.050 120.768 -0.718 RESID 452 (Q): HA 4.560 4.560 4.368 0.192 RESID 452 (Q): C 177.270 177.270 176.513 0.757 RESID 452 (Q): CA 54.330 54.330 54.270 0.060 RESID 452 (Q): CB 30.580 30.580 29.659 0.921 RESID 452 (Q): H 8.830 8.830 8.452 0.378 RESID 453 (L): N 123.880 123.880 118.234 5.646 RESID 453 (L): HA 3.460 3.460 4.264 -0.804 RESID 453 (L): C 178.170 178.170 178.470 -0.300 RESID 453 (L): CA 57.400 57.400 56.966 0.434 RESID 453 (L): CB 40.780 40.780 40.929 -0.149 RESID 453 (L): H 8.570 8.570 8.362 0.208 RESID 454 (N): N 113.340 113.340 115.126 -1.786 RESID 454 (N): HA 4.490 4.490 4.613 -0.123 RESID 454 (N): C 175.180 175.180 174.966 0.214 RESID 454 (N): CA 54.530 54.530 53.059 1.471 RESID 454 (N): CB 37.310 37.310 36.951 0.359 RESID 454 (N): H 8.250 8.250 8.195 0.055 RESID 455 (D): N 116.700 116.700 120.979 -4.279 RESID 455 (D): HA 4.500 4.500 4.466 0.034 RESID 455 (D): C 176.370 176.370 177.601 -1.231 RESID 455 (D): CA 55.820 55.820 56.813 -0.993 RESID 455 (D): CB 41.070 41.070 40.969 0.101 RESID 455 (D): H 7.540 7.540 8.245 -0.705 RESID 456 (L): N 118.870 118.870 119.956 -1.086 RESID 456 (L): HA 4.290 4.290 4.383 -0.093 RESID 456 (L): C 176.110 176.110 176.606 -0.496 RESID 456 (L): CA 55.720 55.720 54.171 1.549 RESID 456 (L): CB 43.550 43.550 41.002 2.548 RESID 456 (L): H 7.540 7.540 8.095 -0.555 RESID 457 (L): N 119.550 119.550 121.985 -2.435 RESID 457 (L): HA 4.470 4.470 4.288 0.182 RESID 457 (L): C 175.030 175.030 176.788 -1.758 RESID 457 (L): CA 53.140 53.140 55.053 -1.913 RESID 457 (L): CB 44.540 44.540 43.150 1.390 RESID 457 (L): H 7.770 7.770 7.546 0.224 RESID 458 (K): N 119.380 119.380 121.633 -2.253 RESID 458 (K): HA 4.350 4.350 4.535 -0.185 RESID 458 (K): C 175.560 175.560 176.230 -0.670 RESID 458 (K): CA 53.240 53.240 54.708 -1.468 RESID 458 (K): CB 33.850 33.850 32.829 1.021 RESID 458 (K): H 7.330 7.330 8.079 -0.749 RESID 459 (E): N 118.410 118.410 123.090 -4.680 RESID 459 (E): HA 3.930 3.930 4.273 -0.343 RESID 459 (E): C 178.260 178.260 175.637 2.623 RESID 459 (E): CA 57.790 57.790 57.575 0.215 RESID 459 (E): CB 29.400 29.400 29.698 -0.298 RESID 459 (E): H 8.240 8.240 8.920 -0.680 RESID 460 (G): N 112.360 112.360 111.098 1.262 RESID 460 (G): C 173.170 173.170 172.663 0.507 RESID 460 (G): CA 46.320 46.320 45.226 1.094 RESID 460 (G): H 9.010 9.010 8.647 0.363 RESID 461 (Q): N 114.220 114.220 116.246 -2.026 RESID 461 (Q): HA 5.720 5.720 4.676 1.044 RESID 461 (Q): C 174.610 174.610 173.550 1.060 RESID 461 (Q): CA 53.140 53.140 54.079 -0.939 RESID 461 (Q): CB 31.570 31.570 32.516 -0.946 RESID 461 (Q): H 7.480 7.480 7.463 0.017 RESID 462 (A): N 121.530 121.530 121.359 0.171 RESID 462 (A): HA 5.500 5.500 4.831 0.669 RESID 462 (A): C 175.350 175.350 175.063 0.287 RESID 462 (A): CA 50.180 50.180 50.674 -0.494 RESID 462 (A): CB 23.760 23.760 22.299 1.461 RESID 462 (A): H 9.290 9.290 8.613 0.677 RESID 463 (M): N 121.620 121.620 120.749 0.871 RESID 463 (M): HA 5.030 5.030 4.953 0.077 RESID 463 (M): C 174.100 174.100 174.662 -0.562 RESID 463 (M): CA 53.640 53.640 52.976 0.664 RESID 463 (M): CB 35.530 35.530 36.332 -0.802 RESID 463 (M): H 8.930 8.930 9.004 -0.074 RESID 464 (I): N 128.440 128.440 123.584 4.856 RESID 464 (I): HA 4.730 4.730 4.468 0.262 RESID 464 (I): C 173.160 173.160 172.456 0.704 RESID 464 (I): CA 57.300 57.300 59.903 -2.603 RESID 464 (I): CB 36.520 36.520 40.832 -4.312 RESID 464 (I): H 8.950 8.950 8.328 0.622 RESID 465 (R): N 125.870 125.870 129.072 -3.202 RESID 465 (R): HA 5.040 5.040 5.204 -0.164 RESID 465 (R): C 175.820 175.820 174.247 1.573 RESID 465 (R): CA 54.030 54.030 53.916 0.114 RESID 465 (R): CB 34.340 34.340 33.653 0.687 RESID 465 (R): H 8.650 8.650 9.020 -0.370 RESID 466 (F): N 125.750 125.750 123.778 1.972 RESID 466 (F): HA 4.810 4.810 4.760 0.050 RESID 466 (F): C 175.730 175.730 176.112 -0.382 RESID 466 (F): CA 58.780 58.780 57.828 0.952 RESID 466 (F): CB 39.880 39.880 40.179 -0.299 RESID 466 (F): H 9.030 9.030 9.118 -0.088 RESID 467 (Q): N 117.830 117.830 119.276 -1.446 RESID 467 (Q): HA 4.160 4.160 4.245 -0.085 RESID 467 (Q): C 176.420 176.420 175.639 0.781 RESID 467 (Q): CA 58.560 58.560 57.023 1.538 RESID 467 (Q): CB 29.850 29.850 29.172 0.678 RESID 467 (Q): H 10.380 10.380 9.009 1.371 RESID 468 (N): N 107.540 107.540 114.313 -6.773 RESID 468 (N): HA 4.720 4.720 4.880 -0.160 RESID 468 (N): C 175.230 175.230 175.179 0.051 RESID 468 (N): CA 52.650 52.650 52.541 0.109 RESID 468 (N): CB 39.880 39.880 41.293 -1.413 RESID 468 (N): H 7.640 7.640 7.681 -0.041 RESID 469 (S): N 115.180 115.180 117.467 -2.287 RESID 469 (S): HA 4.420 4.420 4.165 0.255 RESID 469 (S): C 176.800 176.800 175.348 1.452 RESID 469 (S): CA 60.070 60.070 61.865 -1.795 RESID 469 (S): CB 63.240 63.240 63.162 0.078 RESID 469 (S): H 8.950 8.950 8.888 0.062 RESID 470 (D): N 123.980 123.980 122.987 0.993 RESID 470 (D): HA 4.360 4.360 4.240 0.120 RESID 470 (D): C 178.580 178.580 177.950 0.630 RESID 470 (D): CA 57.400 57.400 57.466 -0.066 RESID 470 (D): CB 40.180 40.180 40.083 0.097 RESID 470 (D): H 8.100 8.100 8.744 -0.644 RESID 471 (E): N 118.670 118.670 119.630 -0.960 RESID 471 (E): HA 3.350 3.350 3.516 -0.166 RESID 471 (E): C 176.700 176.700 178.585 -1.885 RESID 471 (E): CA 59.540 59.540 58.551 0.989 RESID 471 (E): CB 28.190 28.190 28.839 -0.649 RESID 471 (E): H 8.060 8.060 8.144 -0.084 RESID 472 (Q): N 119.700 119.700 119.650 0.050 RESID 472 (Q): HA 4.470 4.470 2.812 1.658 RESID 472 (Q): C 177.220 177.220 177.620 -0.400 RESID 472 (Q): CA 60.470 60.470 58.324 2.146 RESID 472 (Q): CB 27.220 27.220 27.864 -0.645 RESID 472 (Q): H 7.290 7.290 7.298 -0.008 RESID 473 (R): N 117.140 117.140 118.222 -1.082 RESID 473 (R): HA 3.680 3.680 3.923 -0.243 RESID 473 (R): C 180.000 180.000 178.706 1.294 RESID 473 (R): CA 59.480 59.480 58.696 0.784 RESID 473 (R): CB 29.790 29.790 29.832 -0.042 RESID 473 (R): H 7.530 7.530 8.004 -0.474 RESID 474 (L): N 120.880 120.880 120.075 0.805 RESID 474 (L): HA 3.850 3.850 4.107 -0.257 RESID 474 (L): C 179.900 179.900 179.070 0.830 RESID 474 (L): CA 57.500 57.500 57.845 -0.345 RESID 474 (L): CB 40.780 40.780 42.000 -1.220 RESID 474 (L): H 7.610 7.610 8.044 -0.434 RESID 475 (A): N 123.820 123.820 122.697 1.123 RESID 475 (A): HA 3.830 3.830 4.044 -0.214 RESID 475 (A): C 179.610 179.610 179.362 0.248 RESID 475 (A): CA 55.820 55.820 55.208 0.612 RESID 475 (A): CB 18.610 18.610 18.055 0.555 RESID 475 (A): H 8.100 8.100 7.678 0.422 RESID 476 (I): N 115.850 115.850 119.821 -3.971 RESID 476 (I): HA 3.510 3.510 3.496 0.014 RESID 476 (I): C 177.940 177.940 177.288 0.652 RESID 476 (I): CA 64.420 64.420 66.346 -1.926 RESID 476 (I): CB 37.010 37.010 37.827 -0.817 RESID 476 (I): H 7.800 7.800 8.371 -0.571 RESID 477 (Q): N 118.010 118.010 118.694 -0.684 RESID 477 (Q): HA 3.880 3.880 3.832 0.048 RESID 477 (Q): C 178.710 178.710 178.251 0.459 RESID 477 (Q): CA 58.880 58.880 59.033 -0.153 RESID 477 (Q): CB 28.310 28.310 28.440 -0.130 RESID 477 (Q): H 7.740 7.740 7.754 -0.014 RESID 478 (K): N 118.840 118.840 119.576 -0.736 RESID 478 (K): HA 3.850 3.850 4.138 -0.288 RESID 478 (K): C 177.450 177.450 179.376 -1.926 RESID 478 (K): CA 58.390 58.390 58.218 0.172 RESID 478 (K): CB 32.270 32.270 32.354 -0.084 RESID 478 (K): H 7.770 7.770 7.384 0.386 RESID 479 (L): N 116.700 116.700 120.698 -3.998 RESID 479 (L): HA 4.460 4.460 3.984 0.476 RESID 479 (L): C 175.930 175.930 179.118 -3.188 RESID 479 (L): CA 58.590 58.590 58.032 0.557 RESID 479 (L): CB 39.390 39.390 41.842 -2.452 RESID 479 (L): H 7.440 7.440 8.392 -0.952 RESID 480 (L): C 173.840 173.840 177.772 -3.932 RESID 480 (L): CA 61.390 61.390 57.504 3.886 RESID 480 (L): CB 38.440 38.440 42.229 -3.789 RESID 481 (N): N 122.370 122.370 112.460 9.910 RESID 481 (N): C 177.050 177.050 175.126 1.924 RESID 481 (N): CA 53.190 53.190 55.821 -2.631 RESID 481 (N): CB 38.700 38.700 36.987 1.713 RESID 481 (N): H 8.470 8.470 8.194 0.276 RESID 485 (N): HA 4.670 4.670 4.431 0.239 RESID 485 (N): CA 53.440 53.440 53.715 -0.276 RESID 485 (N): CB 38.640 38.640 39.626 -0.986 RESID 486 (K): N 120.240 120.240 119.580 0.660 RESID 486 (K): HA 4.260 4.260 4.315 -0.055 RESID 486 (K): C 176.130 176.130 176.541 -0.411 RESID 486 (K): CA 56.120 56.120 56.163 -0.043 RESID 486 (K): CB 29.270 29.270 33.069 -3.799 RESID 486 (K): H 8.170 8.170 8.226 -0.056 RESID 487 (L): N 121.280 121.280 119.814 1.466 RESID 487 (L): HA 4.050 4.050 4.404 -0.354 RESID 487 (L): C 176.060 176.060 176.500 -0.440 RESID 487 (L): CA 61.460 61.460 55.439 6.021 RESID 487 (L): CB 38.500 38.500 42.030 -3.530 RESID 487 (L): H 8.040 8.040 8.462 -0.422 RESID 488 (Q): N 123.190 123.190 119.412 3.778 RESID 488 (Q): HA 5.170 5.170 4.801 0.369 RESID 488 (Q): C 172.170 172.170 174.591 -2.421 RESID 488 (Q): CA 54.070 54.070 54.684 -0.614 RESID 488 (Q): CB 33.270 33.270 31.873 1.397 RESID 488 (Q): H 8.110 8.110 8.133 -0.023 RESID 489 (I): N 116.500 116.500 122.163 -5.663 RESID 489 (I): HA 4.470 4.470 4.521 -0.051 RESID 489 (I): C 171.910 171.910 173.421 -1.511 RESID 489 (I): CA 59.580 59.580 60.589 -1.009 RESID 489 (I): CB 42.660 42.660 42.507 0.153 RESID 489 (I): H 8.620 8.620 8.827 -0.207 RESID 490 (E): N 128.900 128.900 128.687 0.213 RESID 490 (E): HA 4.900 4.900 5.135 -0.235 RESID 490 (E): C 175.760 175.760 175.454 0.306 RESID 490 (E): CA 55.220 55.220 55.203 0.017 RESID 490 (E): CB 30.780 30.780 30.528 0.252 RESID 490 (E): H 8.470 8.470 8.561 -0.091 RESID 491 (I): N 126.060 126.060 122.073 3.987 RESID 491 (I): HA 4.010 4.010 4.539 -0.529 RESID 491 (I): C 174.900 174.900 175.822 -0.922 RESID 491 (I): CA 60.960 60.960 59.745 1.216 RESID 491 (I): CB 40.680 40.680 40.518 0.162 RESID 491 (I): H 8.800 8.800 8.958 -0.158 RESID 492 (R): N 126.620 126.620 127.883 -1.263 RESID 492 (R): HA 3.740 3.740 3.985 -0.245 RESID 492 (R): C 176.470 176.470 175.716 0.754 RESID 492 (R): CA 57.100 57.100 56.891 0.209 RESID 492 (R): CB 29.100 29.100 28.646 0.454 RESID 492 (R): H 9.060 9.060 9.250 -0.190 RESID 493 (G): N 103.390 103.390 104.273 -0.883 RESID 493 (G): C 173.460 173.460 174.135 -0.675 RESID 493 (G): CA 45.620 45.620 45.253 0.367 RESID 493 (G): H 8.620 8.620 8.627 -0.007 RESID 494 (Q): N 120.430 120.430 118.042 2.388 RESID 494 (Q): HA 4.580 4.580 4.661 -0.081 RESID 494 (Q): C 174.240 174.240 174.383 -0.143 RESID 494 (Q): CA 53.390 53.390 53.989 -0.599 RESID 494 (Q): CB 31.020 31.020 32.264 -1.244 RESID 494 (Q): H 7.890 7.890 7.784 0.106 RESID 495 (I): N 124.090 124.090 121.557 2.533 RESID 495 (I): HA 3.940 3.940 4.023 -0.083 RESID 495 (I): C 176.390 176.390 175.873 0.517 RESID 495 (I): CA 61.260 61.260 61.473 -0.213 RESID 495 (I): CB 36.420 36.420 37.573 -1.153 RESID 495 (I): H 8.620 8.620 8.357 0.263 RESID 496 (C): N 129.840 129.840 127.003 2.837 RESID 496 (C): HA 4.580 4.580 4.687 -0.107 RESID 496 (C): C 173.630 173.630 173.300 0.330 RESID 496 (C): CA 58.170 58.170 56.781 1.389 RESID 496 (C): CB 28.580 28.580 31.746 -3.166 RESID 496 (C): H 9.150 9.150 9.170 -0.020 RESID 497 (D): N 122.830 122.830 122.023 0.807 RESID 497 (D): HA 4.770 4.770 4.924 -0.154 RESID 497 (D): C 173.690 173.690 174.654 -0.964 RESID 497 (D): CA 55.620 55.620 53.833 1.787 RESID 497 (D): CB 42.460 42.460 43.233 -0.773 RESID 497 (D): H 7.520 7.520 8.301 -0.781 RESID 498 (V): N 118.890 118.890 122.238 -3.348 RESID 498 (V): HA 4.680 4.680 4.679 0.001 RESID 498 (V): C 174.020 174.020 174.008 0.012 RESID 498 (V): CA 60.520 60.520 59.809 0.711 RESID 498 (V): CB 33.660 33.660 34.535 -0.875 RESID 498 (V): H 7.550 7.550 7.746 -0.196 RESID 499 (I): N 127.760 127.760 127.462 0.298 RESID 499 (I): HA 4.300 4.300 4.508 -0.208 RESID 499 (I): C 175.520 175.520 175.479 0.041 RESID 499 (I): CA 59.640 59.640 60.355 -0.715 RESID 499 (I): CB 39.230 39.230 39.686 -0.456 RESID 499 (I): H 9.460 9.460 9.177 0.283 RESID 500 (S): N 119.210 119.210 120.909 -1.699 RESID 500 (S): HA 4.570 4.570 4.472 0.098 RESID 500 (S): C 173.560 173.560 173.802 -0.242 RESID 500 (S): CA 58.390 58.390 58.609 -0.219 RESID 500 (S): CB 64.520 64.520 63.153 1.367 RESID 500 (S): H 8.700 8.700 8.833 -0.133 RESID 501 (T): N 117.710 117.710 116.436 1.274 RESID 501 (T): HA 4.470 4.470 4.458 0.012 RESID 501 (T): C 173.060 173.060 172.568 0.492 RESID 501 (T): CA 60.270 60.270 61.552 -1.282 RESID 501 (T): CB 69.370 69.370 70.350 -0.980 RESID 501 (T): H 7.330 7.330 7.636 -0.306 RESID 502 (I): N 127.790 127.790 126.645 1.145 RESID 502 (I): HA 4.300 4.300 4.456 -0.156 RESID 502 (I): C 173.920 173.920 174.297 -0.377 RESID 502 (I): CA 56.710 56.710 57.035 -0.325 RESID 502 (I): CB 37.410 37.410 39.864 -2.454 RESID 502 (I): H 8.460 8.460 8.485 -0.025 RESID 503 (P): HA 4.540 4.540 4.509 0.031 RESID 503 (P): C 177.110 177.110 177.759 -0.649 RESID 503 (P): CA 63.140 63.140 62.254 0.886 RESID 503 (P): CB 33.060 33.060 32.584 0.476 RESID 504 (E): N 123.010 123.010 121.495 1.515 RESID 504 (E): HA 4.090 4.090 3.835 0.255 RESID 504 (E): C 178.540 178.540 178.334 0.206 RESID 504 (E): CA 60.270 60.270 60.616 -0.346 RESID 504 (E): CB 29.990 29.990 29.454 0.536 RESID 504 (E): H 8.820 8.820 8.892 -0.072 RESID 505 (D): N 117.450 117.450 118.321 -0.871 RESID 505 (D): HA 4.310 4.310 4.356 -0.046 RESID 505 (D): C 177.890 177.890 179.093 -1.203 RESID 505 (D): CA 57.100 57.100 57.794 -0.694 RESID 505 (D): CB 39.390 39.390 40.396 -1.006 RESID 505 (D): H 8.920 8.920 8.672 0.248 RESID 506 (E): N 121.960 121.960 118.570 3.390 RESID 506 (E): HA 4.040 4.040 4.198 -0.158 RESID 506 (E): C 178.590 178.590 178.568 0.022 RESID 506 (E): CA 59.080 59.080 59.054 0.026 RESID 506 (E): CB 29.690 29.690 29.678 0.012 RESID 506 (E): H 7.140 7.140 7.562 -0.422 RESID 507 (E): N 120.960 120.960 121.340 -0.380 RESID 507 (E): HA 3.770 3.770 4.023 -0.253 RESID 507 (E): C 177.900 177.900 178.760 -0.860 RESID 507 (E): CA 60.370 60.370 60.134 0.236 RESID 507 (E): CB 29.990 29.990 29.520 0.470 RESID 507 (E): H 8.480 8.480 8.633 -0.153 RESID 508 (K): N 118.640 118.640 117.880 0.760 RESID 508 (K): HA 4.080 4.080 4.081 -0.001 RESID 508 (K): C 179.300 179.300 179.431 -0.131 RESID 508 (K): CA 60.170 60.170 59.575 0.595 RESID 508 (K): CB 32.170 32.170 31.744 0.426 RESID 508 (K): H 8.300 8.300 8.506 -0.206 RESID 509 (N): N 117.400 117.400 119.067 -1.667 RESID 509 (N): HA 4.530 4.530 4.537 -0.007 RESID 509 (N): C 177.830 177.830 177.881 -0.051 RESID 509 (N): CA 55.820 55.820 56.135 -0.315 RESID 509 (N): CB 37.810 37.810 38.899 -1.089 RESID 509 (N): H 8.100 8.100 7.688 0.412 RESID 510 (Y): N 122.870 122.870 122.499 0.371 RESID 510 (Y): HA 4.080 4.080 4.370 -0.290 RESID 510 (Y): C 177.060 177.060 177.483 -0.423 RESID 510 (Y): CA 62.250 62.250 61.950 0.300 RESID 510 (Y): CB 37.610 37.610 38.566 -0.956 RESID 510 (Y): H 8.530 8.530 8.712 -0.182 RESID 511 (W): N 118.790 118.790 119.641 -0.851 RESID 511 (W): HA 4.130 4.130 4.042 0.088 RESID 511 (W): C 178.810 178.810 178.667 0.143 RESID 511 (W): CA 60.960 60.960 62.505 -1.545 RESID 511 (W): CB 28.760 28.760 29.198 -0.438 RESID 511 (W): H 8.400 8.400 9.173 -0.773 RESID 512 (N): N 118.220 118.220 116.884 1.336 RESID 512 (N): HA 4.510 4.510 4.384 0.126 RESID 512 (N): C 176.820 176.820 177.545 -0.725 RESID 512 (N): CA 56.040 56.040 57.011 -0.971 RESID 512 (N): CB 38.300 38.300 38.603 -0.303 RESID 512 (N): H 8.200 8.200 8.197 0.003 RESID 513 (Y): N 121.380 121.380 121.392 -0.012 RESID 513 (Y): HA 4.120 4.120 4.133 -0.013 RESID 513 (Y): C 177.060 177.060 177.610 -0.550 RESID 513 (Y): CA 60.800 60.800 61.250 -0.450 RESID 513 (Y): CB 37.610 37.610 38.349 -0.739 RESID 513 (Y): H 7.740 7.740 8.161 -0.421 RESID 514 (I): N 116.890 116.890 115.425 1.465 RESID 514 (I): HA 3.140 3.140 3.144 -0.004 RESID 514 (I): C 178.210 178.210 177.850 0.360 RESID 514 (I): CA 62.740 62.740 64.409 -1.669 RESID 514 (I): CB 36.580 36.580 36.589 -0.009 RESID 514 (I): H 7.750 7.750 8.592 -0.842 RESID 515 (K): N 118.990 118.990 119.810 -0.820 RESID 515 (K): HA 3.830 3.830 3.933 -0.103 RESID 515 (K): C 177.480 177.480 178.281 -0.801 RESID 515 (K): CA 58.380 58.380 58.764 -0.383 RESID 515 (K): CB 32.270 32.270 32.241 0.029 RESID 515 (K): H 7.720 7.720 7.950 -0.230 RESID 516 (F): N 116.320 116.320 119.621 -3.301 RESID 516 (F): HA 4.410 4.410 4.396 0.014 RESID 516 (F): C 175.710 175.710 176.658 -0.948 RESID 516 (F): CA 58.450 58.450 59.819 -1.369 RESID 516 (F): CB 39.290 39.290 40.446 -1.156 RESID 516 (F): H 7.370 7.370 7.981 -0.611 RESID 517 (K): N 121.590 121.590 118.135 3.455 RESID 517 (K): HA 3.990 3.990 4.116 -0.126 RESID 517 (K): C 176.030 176.030 177.512 -1.482 RESID 517 (K): CA 56.410 56.410 58.257 -1.847 RESID 517 (K): CB 32.120 32.120 32.811 -0.691 RESID 517 (K): H 7.470 7.470 8.289 -0.819 RESID 518 (K): N 122.980 122.980 119.840 3.140 RESID 518 (K): HA 4.160 4.160 4.226 -0.066 RESID 518 (K): C 175.510 175.510 176.085 -0.575 RESID 518 (K): CA 56.210 56.210 55.877 0.333 RESID 518 (K): CB 32.760 32.760 33.822 -1.062 RESID 518 (K): H 8.160 8.160 8.053 0.107 N HA C CA CB H RESID 370 (S): -0.732 -0.390 -0.346 0.181 -1.101 -0.187 RESID 371 (I): 1.471 0.123 0.074 -0.971 0.609 -0.522 RESID 372 (D): 4.078 -0.292 1.514 1.037 -0.918 0.276 RESID 373 (V): -0.019 -0.277 0.689 0.673 -1.291 -0.392 RESID 374 (E): -0.276 -0.538 -0.093 0.334 -1.383 -0.118 RESID 375 (I): 3.798 -1.625 -0.154 1.409 -0.622 -0.310 RESID 376 (K): 5.022 -0.039 -0.241 -1.976 1.580 -2.026 RESID 377 (Q): -1.199 -0.149 -0.440 -0.108 -0.290 0.490 RESID 378 (N): 0.496 0.240 -3.288 -0.180 -0.111 0.878 RESID 379 (C): -6.779 0.457 0.621 1.452 4.440 0.116 RESID 380 (L): -0.233 0.387 3.498 0.798 -1.358 0.589 RESID 381 (I): -4.119 0.040 -0.743 1.464 -0.553 0.457 RESID 382 (K): 0.814 0.546 0.400 -0.449 0.446 -0.133 RESID 383 (I): 1.835 -0.264 1.791 0.613 -1.594 0.834 RESID 384 (I): -4.804 0.463 -0.991 0.849 0.630 -0.242 RESID 385 (N): -2.420 -0.116 0.797 0.251 -0.066 -0.592 RESID 386 (I): 0.679 0.023 2.257 1.722 -0.713 1.457 RESID 387 (P): ----- -0.346 1.909 1.108 -1.213 ----- RESID 388 (Q): 0.958 0.128 -1.215 0.344 -0.688 0.367 RESID 389 (G): -1.543 ----- -0.024 -1.043 ----- 0.387 RESID 390 (T): -0.847 -0.056 0.265 -0.418 -0.759 -0.563 RESID 391 (L): 7.351 0.128 0.537 2.282 -0.752 1.375 RESID 392 (K): 4.984 -0.436 0.451 1.994 0.302 1.531 RESID 393 (A): -5.712 -0.046 1.094 -0.307 0.283 0.232 RESID 394 (E): -2.535 -0.141 0.000 0.099 1.149 -0.477 RESID 395 (V): 2.276 -0.523 -1.387 0.433 0.137 -0.100 RESID 396 (V): -3.332 -0.473 -1.439 1.397 1.049 -0.247 RESID 397 (L): -2.346 -0.114 -0.653 0.292 1.452 -0.820 RESID 398 (A): -2.970 -0.030 0.512 -0.290 0.004 -0.976 RESID 399 (V): 0.412 -0.658 0.379 -0.271 0.044 0.005 RESID 400 (R): 2.731 0.318 0.479 0.841 0.782 0.082 RESID 401 (H): -2.744 0.147 -0.127 -0.222 0.932 -0.826 RESID 402 (L): -3.655 0.026 -0.491 -0.347 -2.125 0.422 RESID 403 (G): -0.738 ----- 0.106 0.291 ----- -0.940 RESID 404 (Y): -0.058 0.091 3.003 -0.423 -1.407 0.300 RESID 405 (E): 3.649 -0.169 1.101 1.761 0.093 0.928 RESID 406 (F): -5.435 0.177 -1.395 0.385 0.389 0.431 RESID 407 (Y): -2.107 -0.179 -1.112 -1.432 3.107 0.463 RESID 408 (C): ----- 0.447 -0.806 -0.575 -1.899 ----- RESID 409 (D): 6.211 0.124 -1.005 0.507 -0.236 0.000 RESID 410 (Y): 1.017 -0.011 -1.048 0.294 2.692 -0.262 RESID 411 (I): 6.172 -0.233 -1.356 0.736 -3.398 0.171 RESID 412 (D): 1.492 -0.105 0.906 -0.083 0.858 -0.372 RESID 413 (E): -1.692 -0.027 -0.419 1.011 0.317 -0.045 RESID 414 (N): -2.739 0.150 0.481 -0.726 0.342 -0.142 RESID 415 (S): -0.635 0.102 0.756 0.219 1.946 0.014 RESID 416 (N): -2.317 0.077 3.536 0.359 0.212 -0.201 RESID 417 (Q): -0.586 ----- 0.231 0.087 -0.321 -0.307 RESID 418 (I): 1.106 ----- 1.322 2.433 0.920 -0.224 RESID 419 (N): -0.804 -0.134 1.117 0.838 -2.280 -0.095 RESID 444 (L): 2.347 -0.538 1.598 0.742 0.466 -0.282 RESID 445 (I): -2.003 -0.323 2.153 0.846 -3.264 -0.332 RESID 446 (Q): -2.724 -0.421 1.155 0.750 -1.498 -0.009 RESID 447 (Q): -3.369 -0.074 -0.307 0.018 0.664 -0.208 RESID 448 (D): 1.355 0.062 -0.955 -1.975 0.197 -0.121 RESID 449 (Q): 1.102 -0.339 0.983 0.807 -0.199 -0.029 RESID 450 (H): 1.717 -0.630 -0.957 0.189 -1.442 0.050 RESID 451 (P): ----- -0.051 0.680 0.312 -0.253 ----- RESID 452 (Q): -0.718 0.192 0.757 0.060 0.921 0.378 RESID 453 (L): 5.646 -0.804 -0.300 0.434 -0.149 0.208 RESID 454 (N): -1.786 -0.123 0.214 1.471 0.359 0.055 RESID 455 (D): -4.279 0.034 -1.231 -0.993 0.101 -0.705 RESID 456 (L): -1.086 -0.093 -0.496 1.549 2.548 -0.555 RESID 457 (L): -2.435 0.182 -1.758 -1.913 1.390 0.224 RESID 458 (K): -2.253 -0.185 -0.670 -1.468 1.021 -0.749 RESID 459 (E): -4.680 -0.343 2.623 0.215 -0.298 -0.680 RESID 460 (G): 1.262 ----- 0.507 1.094 ----- 0.363 RESID 461 (Q): -2.026 1.044 1.060 -0.939 -0.946 0.017 RESID 462 (A): 0.171 0.669 0.287 -0.494 1.461 0.677 RESID 463 (M): 0.871 0.077 -0.562 0.664 -0.802 -0.074 RESID 464 (I): 4.856 0.262 0.704 -2.603 -4.312 0.622 RESID 465 (R): -3.202 -0.164 1.573 0.114 0.687 -0.370 RESID 466 (F): 1.972 0.050 -0.382 0.952 -0.299 -0.088 RESID 467 (Q): -1.446 -0.085 0.781 1.538 0.678 1.371 RESID 468 (N): -6.773 -0.160 0.051 0.109 -1.413 -0.041 RESID 469 (S): -2.287 0.255 1.452 -1.795 0.078 0.062 RESID 470 (D): 0.993 0.120 0.630 -0.066 0.097 -0.644 RESID 471 (E): -0.960 -0.166 -1.885 0.989 -0.649 -0.084 RESID 472 (Q): 0.050 1.658 -0.400 2.146 -0.645 -0.008 RESID 473 (R): -1.082 -0.243 1.294 0.784 -0.042 -0.474 RESID 474 (L): 0.805 -0.257 0.830 -0.345 -1.220 -0.434 RESID 475 (A): 1.123 -0.214 0.248 0.612 0.555 0.422 RESID 476 (I): -3.971 0.014 0.652 -1.926 -0.817 -0.571 RESID 477 (Q): -0.684 0.048 0.459 -0.153 -0.130 -0.014 RESID 478 (K): -0.736 -0.288 -1.926 0.172 -0.084 0.386 RESID 479 (L): -3.998 0.476 -3.188 0.557 -2.452 -0.952 RESID 480 (L): ----- ----- -3.932 3.886 -3.789 ----- RESID 481 (N): 9.910 ----- 1.924 -2.631 1.713 0.276 RESID 485 (N): ----- 0.239 ----- -0.276 -0.986 ----- RESID 486 (K): 0.660 -0.055 -0.411 -0.043 -3.799 -0.056 RESID 487 (L): 1.466 -0.354 -0.440 6.021 -3.530 -0.422 RESID 488 (Q): 3.778 0.369 -2.421 -0.614 1.397 -0.023 RESID 489 (I): -5.663 -0.051 -1.511 -1.009 0.153 -0.207 RESID 490 (E): 0.213 -0.235 0.306 0.017 0.252 -0.091 RESID 491 (I): 3.987 -0.529 -0.922 1.216 0.162 -0.158 RESID 492 (R): -1.263 -0.245 0.754 0.209 0.454 -0.190 RESID 493 (G): -0.883 ----- -0.675 0.367 ----- -0.007 RESID 494 (Q): 2.388 -0.081 -0.143 -0.599 -1.244 0.106 RESID 495 (I): 2.533 -0.083 0.517 -0.213 -1.153 0.263 RESID 496 (C): 2.837 -0.107 0.330 1.389 -3.166 -0.020 RESID 497 (D): 0.807 -0.154 -0.964 1.787 -0.773 -0.781 RESID 498 (V): -3.348 0.001 0.012 0.711 -0.875 -0.196 RESID 499 (I): 0.298 -0.208 0.041 -0.715 -0.456 0.283 RESID 500 (S): -1.699 0.098 -0.242 -0.219 1.367 -0.133 RESID 501 (T): 1.274 0.012 0.492 -1.282 -0.980 -0.306 RESID 502 (I): 1.145 -0.156 -0.377 -0.325 -2.454 -0.025 RESID 503 (P): ----- 0.031 -0.649 0.886 0.476 ----- RESID 504 (E): 1.515 0.255 0.206 -0.346 0.536 -0.072 RESID 505 (D): -0.871 -0.046 -1.203 -0.694 -1.006 0.248 RESID 506 (E): 3.390 -0.158 0.022 0.026 0.012 -0.422 RESID 507 (E): -0.380 -0.253 -0.860 0.236 0.470 -0.153 RESID 508 (K): 0.760 -0.001 -0.131 0.595 0.426 -0.206 RESID 509 (N): -1.667 -0.007 -0.051 -0.315 -1.089 0.412 RESID 510 (Y): 0.371 -0.290 -0.423 0.300 -0.956 -0.182 RESID 511 (W): -0.851 0.088 0.143 -1.545 -0.438 -0.773 RESID 512 (N): 1.336 0.126 -0.725 -0.971 -0.303 0.003 RESID 513 (Y): -0.012 -0.013 -0.550 -0.450 -0.739 -0.421 RESID 514 (I): 1.465 -0.004 0.360 -1.669 -0.009 -0.842 RESID 515 (K): -0.820 -0.103 -0.801 -0.383 0.029 -0.230 RESID 516 (F): -3.301 0.014 -0.948 -1.369 -1.156 -0.611 RESID 517 (K): 3.455 -0.126 -1.482 -1.847 -0.691 -0.819 RESID 518 (K): 3.140 -0.066 -0.575 0.333 -1.062 0.107 DATA CS_STAT_INFO N RMS: 2.926 ppm Count: 117 Average Difference: 0.072 +/- 2.938 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 123 Average Difference: 0.045 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 1.210 ppm Count: 122 Average Difference: -0.019 +/- 1.214 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 123 Average Difference: -0.173 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 1.401 ppm Count: 119 Average Difference: 0.286 +/- 1.377 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 117 Average Difference: 0.063 +/- 0.522 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 369 (V): N 121.230 121.230 120.623 0.607 RESID 369 (V): HA 4.100 4.100 4.307 -0.207 RESID 369 (V): C 175.940 175.940 175.484 0.456 RESID 369 (V): CA 62.050 62.050 62.333 -0.283 RESID 369 (V): CB 32.770 32.770 32.333 0.437 RESID 369 (V): H 8.090 8.090 8.113 -0.023 RESID 370 (S): N 119.420 119.420 117.036 2.384 RESID 370 (S): HA 4.410 4.410 4.761 -0.351 RESID 370 (S): C 174.320 174.320 174.774 -0.454 RESID 370 (S): CA 58.120 58.120 57.566 0.554 RESID 370 (S): CB 63.670 63.670 64.862 -1.192 RESID 370 (S): H 8.280 8.280 8.223 0.057 RESID 371 (I): N 122.200 122.200 118.602 3.598 RESID 371 (I): HA 4.110 4.110 4.101 0.009 RESID 371 (I): C 175.560 175.560 175.748 -0.188 RESID 371 (I): CA 61.090 61.090 62.475 -1.385 RESID 371 (I): CB 38.990 38.990 38.025 0.965 RESID 371 (I): H 8.080 8.080 8.465 -0.385 RESID 372 (D): N 124.040 124.040 120.852 3.188 RESID 372 (D): HA 4.550 4.550 4.761 -0.211 RESID 372 (D): C 175.960 175.960 174.885 1.075 RESID 372 (D): CA 54.390 54.390 53.164 1.226 RESID 372 (D): CB 41.190 41.190 42.923 -1.733 RESID 372 (D): H 8.250 8.250 7.778 0.472 RESID 373 (V): N 119.830 119.830 118.028 1.802 RESID 373 (V): HA 4.030 4.030 4.298 -0.268 RESID 373 (V): C 175.230 175.230 174.546 0.684 RESID 373 (V): CA 61.950 61.950 61.033 0.917 RESID 373 (V): CB 32.870 32.870 33.529 -0.659 RESID 373 (V): H 7.930 7.930 8.122 -0.192 RESID 374 (E): N 124.720 124.720 126.329 -1.609 RESID 374 (E): HA 4.120 4.120 4.740 -0.620 RESID 374 (E): C 175.510 175.510 175.384 0.126 RESID 374 (E): CA 55.920 55.920 55.138 0.782 RESID 374 (E): CB 30.380 30.380 31.551 -1.171 RESID 374 (E): H 8.190 8.190 8.379 -0.189 RESID 375 (I): N 122.280 122.280 118.764 3.516 RESID 375 (I): HA 2.690 2.690 4.205 -1.515 RESID 375 (I): C 175.380 175.380 176.168 -0.788 RESID 375 (I): CA 61.380 61.380 59.916 1.464 RESID 375 (I): CB 38.320 38.320 37.997 0.323 RESID 375 (I): H 7.850 7.850 8.170 -0.320 RESID 376 (K): N 125.620 125.620 120.551 5.069 RESID 376 (K): HA 4.250 4.250 4.440 -0.190 RESID 376 (K): C 175.520 175.520 176.925 -1.405 RESID 376 (K): CA 54.580 54.580 55.922 -1.343 RESID 376 (K): CB 33.640 33.640 33.094 0.546 RESID 376 (K): H 6.030 6.030 8.395 -2.365 RESID 377 (Q): N 122.160 122.160 121.124 1.036 RESID 377 (Q): HA 4.220 4.220 4.663 -0.443 RESID 377 (Q): C 176.290 176.290 176.909 -0.619 RESID 377 (Q): CA 56.500 56.500 57.327 -0.827 RESID 377 (Q): CB 30.100 30.100 29.429 0.671 RESID 377 (Q): H 8.370 8.370 8.513 -0.143 RESID 378 (N): N 117.500 117.500 119.162 -1.662 RESID 378 (N): HA 4.690 4.690 4.416 0.274 RESID 378 (N): C 173.390 173.390 176.948 -3.558 RESID 378 (N): CA 54.870 54.870 55.311 -0.441 RESID 378 (N): CB 37.650 37.650 37.864 -0.214 RESID 378 (N): H 9.420 9.420 8.658 0.762 RESID 379 (C): N 109.370 109.370 115.981 -6.611 RESID 379 (C): HA 4.620 4.620 4.192 0.428 RESID 379 (C): C 174.190 174.190 173.672 0.518 RESID 379 (C): CA 59.940 59.940 59.282 0.658 RESID 379 (C): CB 29.520 29.520 24.922 4.598 RESID 379 (C): H 8.360 8.360 8.331 0.029 RESID 380 (L): N 119.790 119.790 120.499 -0.709 RESID 380 (L): HA 5.800 5.800 5.457 0.343 RESID 380 (L): C 179.190 179.190 175.394 3.796 RESID 380 (L): CA 54.200 54.200 53.604 0.596 RESID 380 (L): CB 44.350 44.350 45.987 -1.637 RESID 380 (L): H 8.300 8.300 7.705 0.595 RESID 381 (I): N 111.700 111.700 117.662 -5.962 RESID 381 (I): HA 4.610 4.610 4.557 0.053 RESID 381 (I): C 172.220 172.220 172.853 -0.633 RESID 381 (I): CA 61.380 61.380 59.409 1.971 RESID 381 (I): CB 41.670 41.670 42.283 -0.614 RESID 381 (I): H 8.670 8.670 8.215 0.455 RESID 382 (K): N 122.500 122.500 122.636 -0.136 RESID 382 (K): HA 5.410 5.410 4.847 0.563 RESID 382 (K): C 174.550 174.550 174.330 0.220 RESID 382 (K): CA 54.200 54.200 54.763 -0.563 RESID 382 (K): CB 37.460 37.460 36.294 1.166 RESID 382 (K): H 8.570 8.570 8.441 0.129 RESID 383 (I): N 126.610 126.610 125.182 1.428 RESID 383 (I): HA 4.740 4.740 4.908 -0.168 RESID 383 (I): C 175.430 175.430 173.605 1.825 RESID 383 (I): CA 60.130 60.130 59.469 0.661 RESID 383 (I): CB 40.330 40.330 41.988 -1.658 RESID 383 (I): H 9.150 9.150 8.334 0.816 RESID 384 (I): N 118.160 118.160 122.062 -3.902 RESID 384 (I): HA 5.250 5.250 4.945 0.305 RESID 384 (I): C 174.190 174.190 175.436 -1.246 RESID 384 (I): CA 59.940 59.940 58.600 1.340 RESID 384 (I): CB 41.380 41.380 41.325 0.055 RESID 384 (I): H 8.680 8.680 8.732 -0.052 RESID 385 (N): N 113.020 113.020 116.105 -3.085 RESID 385 (N): HA 4.300 4.300 4.389 -0.089 RESID 385 (N): C 175.050 175.050 173.981 1.069 RESID 385 (N): CA 54.200 54.200 54.392 -0.192 RESID 385 (N): CB 36.700 36.700 37.572 -0.872 RESID 385 (N): H 8.210 8.210 8.630 -0.420 RESID 386 (I): N 122.070 122.070 121.074 0.996 RESID 386 (I): HA 4.190 4.190 4.299 -0.109 RESID 386 (I): C 176.090 176.090 174.670 1.420 RESID 386 (I): CA 60.610 60.610 56.924 3.686 RESID 386 (I): CB 38.710 38.710 37.225 1.484 RESID 386 (I): H 9.080 9.080 7.511 1.569 RESID 387 (P): HA 4.240 4.240 4.334 -0.094 RESID 387 (P): C 177.890 177.890 175.864 2.026 RESID 387 (P): CA 63.040 63.040 62.592 0.448 RESID 387 (P): CB 31.800 31.800 32.298 -0.498 RESID 388 (Q): N 125.840 125.840 121.931 3.909 RESID 388 (Q): HA 4.170 4.170 3.943 0.227 RESID 388 (Q): C 176.820 176.820 178.244 -1.424 RESID 388 (Q): CA 57.640 57.640 57.438 0.202 RESID 388 (Q): CB 28.370 28.370 28.961 -0.591 RESID 388 (Q): H 8.820 8.820 8.431 0.389 RESID 389 (G): N 114.500 114.500 115.486 -0.986 RESID 389 (G): C 174.670 174.670 174.513 0.157 RESID 389 (G): CA 44.730 44.730 45.584 -0.854 RESID 389 (G): H 9.260 9.260 8.525 0.735 RESID 390 (T): N 117.920 117.920 118.114 -0.194 RESID 390 (T): HA 3.920 3.920 3.942 -0.022 RESID 390 (T): C 175.380 175.380 174.546 0.834 RESID 390 (T): CA 64.340 64.340 64.376 -0.036 RESID 390 (T): CB 68.170 68.170 69.194 -1.024 RESID 390 (T): H 7.470 7.470 8.148 -0.678 RESID 391 (L): N 131.720 131.720 123.055 8.665 RESID 391 (L): HA 4.740 4.740 4.355 0.385 RESID 391 (L): C 179.070 179.070 177.950 1.120 RESID 391 (L): CA 54.390 54.390 52.932 1.458 RESID 391 (L): CB 42.440 42.440 43.125 -0.685 RESID 391 (L): H 9.400 9.400 7.774 1.626 RESID 392 (K): N 125.440 125.440 122.336 3.104 RESID 392 (K): HA 3.480 3.480 4.002 -0.522 RESID 392 (K): C 178.260 178.260 177.928 0.332 RESID 392 (K): CA 61.180 61.180 59.192 1.988 RESID 392 (K): CB 31.820 31.820 31.825 -0.005 RESID 392 (K): H 9.920 9.920 9.037 0.883 RESID 393 (A): N 117.000 117.000 122.427 -5.427 RESID 393 (A): HA 3.950 3.950 4.065 -0.115 RESID 393 (A): C 180.330 180.330 179.319 1.011 RESID 393 (A): CA 55.160 55.160 55.370 -0.209 RESID 393 (A): CB 18.620 18.620 18.353 0.267 RESID 393 (A): H 8.710 8.710 8.471 0.239 RESID 394 (E): N 115.330 115.330 117.980 -2.650 RESID 394 (E): HA 3.950 3.950 4.131 -0.181 RESID 394 (E): C 179.170 179.170 179.060 0.110 RESID 394 (E): CA 58.790 58.790 58.559 0.231 RESID 394 (E): CB 29.900 29.900 28.803 1.097 RESID 394 (E): H 7.400 7.400 7.922 -0.522 RESID 395 (V): N 121.910 121.910 120.165 1.745 RESID 395 (V): HA 3.260 3.260 3.726 -0.466 RESID 395 (V): C 177.000 177.000 177.956 -0.956 RESID 395 (V): CA 66.450 66.450 65.634 0.816 RESID 395 (V): CB 31.240 31.240 30.960 0.280 RESID 395 (V): H 7.160 7.160 7.376 -0.216 RESID 396 (V): N 117.390 117.390 120.112 -2.722 RESID 396 (V): HA 3.450 3.450 3.838 -0.388 RESID 396 (V): C 177.000 177.000 178.187 -1.187 RESID 396 (V): CA 66.830 66.830 66.427 0.403 RESID 396 (V): CB 31.910 31.910 31.413 0.497 RESID 396 (V): H 8.130 8.130 8.341 -0.211 RESID 397 (L): N 118.760 118.760 121.448 -2.688 RESID 397 (L): HA 3.850 3.850 3.946 -0.096 RESID 397 (L): C 178.230 178.230 178.754 -0.524 RESID 397 (L): CA 58.410 58.410 57.994 0.416 RESID 397 (L): CB 42.050 42.050 40.648 1.403 RESID 397 (L): H 7.840 7.840 8.630 -0.790 RESID 398 (A): N 118.670 118.670 121.440 -2.770 RESID 398 (A): HA 4.110 4.110 4.145 -0.035 RESID 398 (A): C 179.970 179.970 179.516 0.454 RESID 398 (A): CA 54.780 54.780 54.955 -0.175 RESID 398 (A): CB 18.810 18.810 18.777 0.033 RESID 398 (A): H 7.060 7.060 8.135 -1.075 RESID 399 (V): N 117.170 117.170 116.291 0.879 RESID 399 (V): HA 3.380 3.380 4.002 -0.622 RESID 399 (V): C 179.020 179.020 178.121 0.899 RESID 399 (V): CA 64.910 64.910 64.768 0.142 RESID 399 (V): CB 31.440 31.440 31.327 0.113 RESID 399 (V): H 7.620 7.620 7.541 0.079 RESID 400 (R): N 124.050 124.050 119.782 4.268 RESID 400 (R): HA 4.220 4.220 3.977 0.243 RESID 400 (R): C 178.560 178.560 178.342 0.218 RESID 400 (R): CA 59.370 59.370 58.091 1.279 RESID 400 (R): CB 29.810 29.810 29.094 0.716 RESID 400 (R): H 8.900 8.900 8.541 0.359 RESID 401 (H): N 116.670 116.670 119.758 -3.088 RESID 401 (H): HA 4.390 4.390 4.217 0.173 RESID 401 (H): C 176.570 176.570 176.538 0.032 RESID 401 (H): CA 58.440 58.440 58.328 0.112 RESID 401 (H): CB 30.380 30.380 30.078 0.302 RESID 401 (H): H 7.310 7.310 8.403 -1.093 RESID 402 (L): N 115.950 115.950 120.151 -4.201 RESID 402 (L): HA 4.020 4.020 4.075 -0.055 RESID 402 (L): C 177.550 177.550 177.671 -0.121 RESID 402 (L): CA 56.500 56.500 56.809 -0.309 RESID 402 (L): CB 40.240 40.240 42.344 -2.104 RESID 402 (L): H 7.820 7.820 7.370 0.450 RESID 403 (G): N 101.040 101.040 101.841 -0.801 RESID 403 (G): C 173.610 173.610 173.218 0.392 RESID 403 (G): CA 45.590 45.590 45.136 0.454 RESID 403 (G): H 7.340 7.340 8.263 -0.923 RESID 404 (Y): N 119.000 119.000 119.028 -0.028 RESID 404 (Y): HA 4.890 4.890 4.791 0.099 RESID 404 (Y): C 176.570 176.570 173.515 3.055 RESID 404 (Y): CA 57.070 57.070 57.452 -0.382 RESID 404 (Y): CB 41.190 41.190 42.390 -1.200 RESID 404 (Y): H 8.090 8.090 7.676 0.414 RESID 405 (E): N 124.770 124.770 120.909 3.861 RESID 405 (E): HA 4.190 4.190 4.253 -0.063 RESID 405 (E): C 175.610 175.610 174.501 1.109 RESID 405 (E): CA 57.170 57.170 55.414 1.756 RESID 405 (E): CB 30.100 30.100 30.176 -0.076 RESID 405 (E): H 9.620 9.620 8.693 0.927 RESID 406 (F): N 115.610 115.610 119.653 -4.043 RESID 406 (F): HA 5.060 5.060 4.669 0.391 RESID 406 (F): C 172.750 172.750 174.321 -1.571 RESID 406 (F): CA 55.920 55.920 55.076 0.844 RESID 406 (F): CB 40.620 40.620 40.046 0.574 RESID 406 (F): H 7.450 7.450 7.066 0.384 RESID 407 (Y): N 118.900 118.900 121.475 -2.575 RESID 407 (Y): HA 4.380 4.380 4.523 -0.143 RESID 407 (Y): C 174.700 174.700 175.687 -0.987 RESID 407 (Y): CA 56.500 56.500 59.240 -2.740 RESID 407 (Y): CB 40.810 40.810 37.539 3.271 RESID 407 (Y): H 8.730 8.730 8.048 0.682 RESID 408 (C): HA 5.350 5.350 4.937 0.413 RESID 408 (C): C 172.630 172.630 173.757 -1.127 RESID 408 (C): CA 56.430 56.430 56.611 -0.181 RESID 408 (C): CB 30.000 30.000 31.205 -1.205 RESID 409 (D): N 129.290 129.290 122.755 6.535 RESID 409 (D): HA 5.240 5.240 5.019 0.221 RESID 409 (D): C 173.840 173.840 174.367 -0.527 RESID 409 (D): CA 53.910 53.910 52.876 1.034 RESID 409 (D): CB 44.920 44.920 44.901 0.019 RESID 409 (D): H 9.020 9.020 9.251 -0.231 RESID 410 (Y): N 122.830 122.830 122.929 -0.099 RESID 410 (Y): HA 4.800 4.800 4.718 0.082 RESID 410 (Y): C 172.800 172.800 174.055 -1.255 RESID 410 (Y): CA 57.170 57.170 56.909 0.261 RESID 410 (Y): CB 42.630 42.630 39.691 2.939 RESID 410 (Y): H 8.500 8.500 8.413 0.087 RESID 411 (I): N 128.910 128.910 122.125 6.785 RESID 411 (I): HA 3.860 3.860 4.307 -0.447 RESID 411 (I): C 173.280 173.280 174.609 -1.329 RESID 411 (I): CA 60.510 60.510 59.747 0.763 RESID 411 (I): CB 37.270 37.270 41.181 -3.911 RESID 411 (I): H 7.880 7.880 8.069 -0.189 RESID 412 (D): N 125.340 125.340 123.998 1.342 RESID 412 (D): HA 4.490 4.490 4.760 -0.270 RESID 412 (D): C 176.670 176.670 175.972 0.698 RESID 412 (D): CA 52.670 52.670 52.793 -0.123 RESID 412 (D): CB 42.240 42.240 41.877 0.363 RESID 412 (D): H 7.770 7.770 8.257 -0.487 RESID 413 (E): N 119.050 119.050 120.187 -1.137 RESID 413 (E): HA 4.180 4.180 4.216 -0.036 RESID 413 (E): C 176.590 176.590 176.639 -0.049 RESID 413 (E): CA 57.360 57.360 56.373 0.987 RESID 413 (E): CB 30.000 30.000 29.953 0.047 RESID 413 (E): H 8.430 8.430 8.608 -0.178 RESID 414 (N): N 118.870 118.870 120.901 -2.031 RESID 414 (N): HA 4.710 4.710 4.435 0.275 RESID 414 (N): C 176.010 176.010 176.228 -0.218 RESID 414 (N): CA 53.820 53.820 54.474 -0.654 RESID 414 (N): CB 39.090 39.090 38.825 0.265 RESID 414 (N): H 8.540 8.540 8.652 -0.112 RESID 415 (S): N 116.160 116.160 115.978 0.182 RESID 415 (S): HA 4.380 4.380 4.295 0.085 RESID 415 (S): C 174.540 174.540 173.730 0.810 RESID 415 (S): CA 59.370 59.370 57.957 1.413 RESID 415 (S): CB 63.580 63.580 62.579 1.001 RESID 415 (S): H 8.100 8.100 7.985 0.115 RESID 416 (N): N 120.250 120.250 125.170 -4.920 RESID 416 (N): HA 4.460 4.460 4.547 -0.087 RESID 416 (N): C 179.190 179.190 175.652 3.538 RESID 416 (N): CA 53.530 53.530 52.762 0.768 RESID 416 (N): CB 38.510 38.510 38.006 0.504 RESID 416 (N): H 8.290 8.290 8.253 0.037 RESID 417 (Q): N 119.880 119.880 122.398 -2.518 RESID 417 (Q): C 176.110 176.110 175.677 0.433 RESID 417 (Q): CA 55.920 55.920 56.411 -0.491 RESID 417 (Q): CB 29.240 29.240 29.442 -0.202 RESID 417 (Q): H 8.120 8.120 8.331 -0.211 RESID 418 (I): N 120.870 120.870 116.620 4.250 RESID 418 (I): C 176.090 176.090 174.609 1.481 RESID 418 (I): CA 61.660 61.660 60.016 1.644 RESID 418 (I): CB 38.510 38.510 39.623 -1.113 RESID 418 (I): H 7.990 7.990 8.044 -0.054 RESID 419 (N): N 122.310 122.310 122.519 -0.209 RESID 419 (N): HA 4.700 4.700 4.925 -0.225 RESID 419 (N): C 175.480 175.480 173.739 1.741 RESID 419 (N): CA 53.150 53.150 52.457 0.693 RESID 419 (N): CB 38.710 38.710 41.191 -2.482 RESID 419 (N): H 8.420 8.420 8.026 0.394 RESID 444 (L): N 121.140 121.140 118.805 2.335 RESID 444 (L): HA 4.260 4.260 4.739 -0.479 RESID 444 (L): C 177.220 177.220 175.632 1.588 RESID 444 (L): CA 55.540 55.540 54.856 0.684 RESID 444 (L): CB 42.150 42.150 41.313 0.837 RESID 444 (L): H 7.910 7.910 8.244 -0.334 RESID 445 (I): N 120.760 120.760 122.862 -2.102 RESID 445 (I): HA 4.110 4.110 4.402 -0.292 RESID 445 (I): C 176.160 176.160 173.771 2.389 RESID 445 (I): CA 61.180 61.180 60.467 0.713 RESID 445 (I): CB 38.420 38.420 42.220 -3.800 RESID 445 (I): H 7.910 7.910 8.098 -0.188 RESID 446 (Q): N 123.860 123.860 125.551 -1.691 RESID 446 (Q): HA 4.270 4.270 4.758 -0.488 RESID 446 (Q): C 175.830 175.830 174.603 1.227 RESID 446 (Q): CA 55.830 55.830 55.177 0.653 RESID 446 (Q): CB 29.330 29.330 30.928 -1.598 RESID 446 (Q): H 8.310 8.310 8.231 0.079 RESID 447 (Q): N 121.390 121.390 125.338 -3.948 RESID 447 (Q): HA 4.220 4.220 4.283 -0.063 RESID 447 (Q): C 175.620 175.620 176.012 -0.392 RESID 447 (Q): CA 56.110 56.110 56.558 -0.448 RESID 447 (Q): CB 29.620 29.620 29.604 0.016 RESID 447 (Q): H 8.370 8.370 8.808 -0.438 RESID 448 (D): N 120.410 120.410 118.822 1.588 RESID 448 (D): HA 4.490 4.490 4.478 0.012 RESID 448 (D): C 175.910 175.910 176.062 -0.152 RESID 448 (D): CA 54.390 54.390 56.066 -1.675 RESID 448 (D): CB 41.100 41.100 40.788 0.312 RESID 448 (D): H 8.250 8.250 8.470 -0.220 RESID 449 (Q): N 118.730 118.730 115.727 3.003 RESID 449 (Q): HA 4.140 4.140 4.471 -0.331 RESID 449 (Q): C 175.300 175.300 174.664 0.636 RESID 449 (Q): CA 55.910 55.910 55.470 0.440 RESID 449 (Q): CB 29.000 29.000 29.312 -0.312 RESID 449 (Q): H 8.180 8.180 8.254 -0.074 RESID 450 (H): N 120.250 120.250 121.063 -0.813 RESID 450 (H): HA 4.060 4.060 4.756 -0.696 RESID 450 (H): C 172.940 172.940 173.431 -0.491 RESID 450 (H): CA 54.030 54.030 54.801 -0.771 RESID 450 (H): CB 29.590 29.590 31.053 -1.463 RESID 450 (H): H 7.990 7.990 8.384 -0.394 RESID 451 (P): HA 4.380 4.380 4.437 -0.057 RESID 451 (P): C 176.340 176.340 175.732 0.608 RESID 451 (P): CA 63.250 63.250 62.960 0.290 RESID 451 (P): CB 32.190 32.190 32.875 -0.685 RESID 452 (Q): N 120.050 120.050 120.802 -0.752 RESID 452 (Q): HA 4.560 4.560 4.292 0.268 RESID 452 (Q): C 177.270 177.270 176.207 1.063 RESID 452 (Q): CA 54.330 54.330 54.370 -0.040 RESID 452 (Q): CB 30.580 30.580 29.405 1.175 RESID 452 (Q): H 8.830 8.830 8.187 0.643 RESID 453 (L): N 123.880 123.880 117.604 6.276 RESID 453 (L): HA 3.460 3.460 4.226 -0.766 RESID 453 (L): C 178.170 178.170 178.550 -0.380 RESID 453 (L): CA 57.400 57.400 56.788 0.612 RESID 453 (L): CB 40.780 40.780 40.954 -0.174 RESID 453 (L): H 8.570 8.570 8.515 0.055 RESID 454 (N): N 113.340 113.340 116.737 -3.397 RESID 454 (N): HA 4.490 4.490 4.565 -0.075 RESID 454 (N): C 175.180 175.180 175.016 0.164 RESID 454 (N): CA 54.530 54.530 53.410 1.120 RESID 454 (N): CB 37.310 37.310 37.267 0.043 RESID 454 (N): H 8.250 8.250 8.387 -0.137 RESID 455 (D): N 116.700 116.700 120.972 -4.272 RESID 455 (D): HA 4.500 4.500 4.418 0.082 RESID 455 (D): C 176.370 176.370 177.373 -1.003 RESID 455 (D): CA 55.820 55.820 56.990 -1.170 RESID 455 (D): CB 41.070 41.070 41.004 0.066 RESID 455 (D): H 7.540 7.540 8.307 -0.767 RESID 456 (L): N 118.870 118.870 120.097 -1.227 RESID 456 (L): HA 4.290 4.290 4.365 -0.075 RESID 456 (L): C 176.110 176.110 176.755 -0.645 RESID 456 (L): CA 55.720 55.720 54.233 1.487 RESID 456 (L): CB 43.550 43.550 41.244 2.306 RESID 456 (L): H 7.540 7.540 8.119 -0.579 RESID 457 (L): N 119.550 119.550 122.521 -2.971 RESID 457 (L): HA 4.470 4.470 4.372 0.098 RESID 457 (L): C 175.030 175.030 176.961 -1.931 RESID 457 (L): CA 53.140 53.140 54.709 -1.569 RESID 457 (L): CB 44.540 44.540 42.901 1.639 RESID 457 (L): H 7.770 7.770 7.593 0.177 RESID 458 (K): N 119.380 119.380 121.038 -1.658 RESID 458 (K): HA 4.350 4.350 4.504 -0.154 RESID 458 (K): C 175.560 175.560 175.535 0.025 RESID 458 (K): CA 53.240 53.240 55.560 -2.320 RESID 458 (K): CB 33.850 33.850 33.295 0.555 RESID 458 (K): H 7.330 7.330 8.271 -0.941 RESID 459 (E): N 118.410 118.410 119.471 -1.061 RESID 459 (E): HA 3.930 3.930 4.182 -0.252 RESID 459 (E): C 178.260 178.260 175.918 2.342 RESID 459 (E): CA 57.790 57.790 57.192 0.598 RESID 459 (E): CB 29.400 29.400 29.055 0.345 RESID 459 (E): H 8.240 8.240 8.990 -0.750 RESID 460 (G): N 112.360 112.360 108.813 3.547 RESID 460 (G): C 173.170 173.170 172.864 0.306 RESID 460 (G): CA 46.320 46.320 45.490 0.830 RESID 460 (G): H 9.010 9.010 8.593 0.417 RESID 461 (Q): N 114.220 114.220 116.242 -2.022 RESID 461 (Q): HA 5.720 5.720 4.671 1.049 RESID 461 (Q): C 174.610 174.610 173.458 1.152 RESID 461 (Q): CA 53.140 53.140 54.107 -0.967 RESID 461 (Q): CB 31.570 31.570 32.752 -1.182 RESID 461 (Q): H 7.480 7.480 7.536 -0.056 RESID 462 (A): N 121.530 121.530 121.808 -0.278 RESID 462 (A): HA 5.500 5.500 4.837 0.663 RESID 462 (A): C 175.350 175.350 174.992 0.358 RESID 462 (A): CA 50.180 50.180 50.657 -0.478 RESID 462 (A): CB 23.760 23.760 22.602 1.158 RESID 462 (A): H 9.290 9.290 8.648 0.642 RESID 463 (M): N 121.620 121.620 120.152 1.468 RESID 463 (M): HA 5.030 5.030 5.248 -0.218 RESID 463 (M): C 174.100 174.100 174.520 -0.420 RESID 463 (M): CA 53.640 53.640 53.128 0.512 RESID 463 (M): CB 35.530 35.530 36.686 -1.156 RESID 463 (M): H 8.930 8.930 9.111 -0.181 RESID 464 (I): N 128.440 128.440 123.927 4.513 RESID 464 (I): HA 4.730 4.730 4.474 0.256 RESID 464 (I): C 173.160 173.160 172.347 0.813 RESID 464 (I): CA 57.300 57.300 59.335 -2.035 RESID 464 (I): CB 36.520 36.520 41.112 -4.592 RESID 464 (I): H 8.950 8.950 8.274 0.676 RESID 465 (R): N 125.870 125.870 129.178 -3.308 RESID 465 (R): HA 5.040 5.040 5.403 -0.363 RESID 465 (R): C 175.820 175.820 174.879 0.941 RESID 465 (R): CA 54.030 54.030 53.846 0.184 RESID 465 (R): CB 34.340 34.340 34.038 0.303 RESID 465 (R): H 8.650 8.650 8.951 -0.301 RESID 466 (F): N 125.750 125.750 123.580 2.170 RESID 466 (F): HA 4.810 4.810 4.801 0.009 RESID 466 (F): C 175.730 175.730 176.135 -0.405 RESID 466 (F): CA 58.780 58.780 57.350 1.429 RESID 466 (F): CB 39.880 39.880 40.385 -0.505 RESID 466 (F): H 9.030 9.030 9.070 -0.040 RESID 467 (Q): N 117.830 117.830 117.920 -0.090 RESID 467 (Q): HA 4.160 4.160 4.392 -0.232 RESID 467 (Q): C 176.420 176.420 175.709 0.711 RESID 467 (Q): CA 58.560 58.560 57.053 1.507 RESID 467 (Q): CB 29.850 29.850 29.487 0.363 RESID 467 (Q): H 10.380 10.380 8.998 1.382 RESID 468 (N): N 107.540 107.540 114.709 -7.169 RESID 468 (N): HA 4.720 4.720 4.890 -0.170 RESID 468 (N): C 175.230 175.230 174.710 0.520 RESID 468 (N): CA 52.650 52.650 52.688 -0.038 RESID 468 (N): CB 39.880 39.880 41.336 -1.456 RESID 468 (N): H 7.640 7.640 7.761 -0.121 RESID 469 (S): N 115.180 115.180 117.600 -2.420 RESID 469 (S): HA 4.420 4.420 4.274 0.146 RESID 469 (S): C 176.800 176.800 175.847 0.953 RESID 469 (S): CA 60.070 60.070 61.435 -1.365 RESID 469 (S): CB 63.240 63.240 63.466 -0.226 RESID 469 (S): H 8.950 8.950 8.884 0.066 RESID 470 (D): N 123.980 123.980 122.685 1.295 RESID 470 (D): HA 4.360 4.360 4.253 0.107 RESID 470 (D): C 178.580 178.580 178.087 0.493 RESID 470 (D): CA 57.400 57.400 57.722 -0.322 RESID 470 (D): CB 40.180 40.180 40.024 0.156 RESID 470 (D): H 8.100 8.100 8.681 -0.581 RESID 471 (E): N 118.670 118.670 120.398 -1.728 RESID 471 (E): HA 3.350 3.350 3.660 -0.310 RESID 471 (E): C 176.700 176.700 178.467 -1.767 RESID 471 (E): CA 59.540 59.540 59.043 0.497 RESID 471 (E): CB 28.190 28.190 28.608 -0.418 RESID 471 (E): H 8.060 8.060 8.238 -0.178 RESID 472 (Q): N 119.700 119.700 118.798 0.902 RESID 472 (Q): HA 4.470 4.470 2.401 2.069 RESID 472 (Q): C 177.220 177.220 177.855 -0.635 RESID 472 (Q): CA 60.470 60.470 57.981 2.489 RESID 472 (Q): CB 27.220 27.220 27.601 -0.381 RESID 472 (Q): H 7.290 7.290 7.295 -0.005 RESID 473 (R): N 117.140 117.140 119.002 -1.862 RESID 473 (R): HA 3.680 3.680 3.871 -0.191 RESID 473 (R): C 180.000 180.000 178.390 1.610 RESID 473 (R): CA 59.480 59.480 59.005 0.474 RESID 473 (R): CB 29.790 29.790 29.823 -0.032 RESID 473 (R): H 7.530 7.530 7.822 -0.292 RESID 474 (L): N 120.880 120.880 119.793 1.087 RESID 474 (L): HA 3.850 3.850 3.923 -0.073 RESID 474 (L): C 179.900 179.900 179.125 0.775 RESID 474 (L): CA 57.500 57.500 58.791 -1.292 RESID 474 (L): CB 40.780 40.780 41.931 -1.151 RESID 474 (L): H 7.610 7.610 8.222 -0.612 RESID 475 (A): N 123.820 123.820 120.308 3.512 RESID 475 (A): HA 3.830 3.830 4.215 -0.385 RESID 475 (A): C 179.610 179.610 179.573 0.037 RESID 475 (A): CA 55.820 55.820 55.193 0.627 RESID 475 (A): CB 18.610 18.610 18.325 0.285 RESID 475 (A): H 8.100 8.100 8.171 -0.071 RESID 476 (I): N 115.850 115.850 120.739 -4.889 RESID 476 (I): HA 3.510 3.510 3.621 -0.111 RESID 476 (I): C 177.940 177.940 177.246 0.694 RESID 476 (I): CA 64.420 64.420 65.390 -0.970 RESID 476 (I): CB 37.010 37.010 38.071 -1.061 RESID 476 (I): H 7.800 7.800 7.928 -0.128 RESID 477 (Q): N 118.010 118.010 119.041 -1.031 RESID 477 (Q): HA 3.880 3.880 3.848 0.032 RESID 477 (Q): C 178.710 178.710 178.488 0.222 RESID 477 (Q): CA 58.880 58.880 59.371 -0.491 RESID 477 (Q): CB 28.310 28.310 28.479 -0.169 RESID 477 (Q): H 7.740 7.740 8.480 -0.740 RESID 478 (K): N 118.840 118.840 119.881 -1.041 RESID 478 (K): HA 3.850 3.850 4.116 -0.266 RESID 478 (K): C 177.450 177.450 178.834 -1.384 RESID 478 (K): CA 58.390 58.390 58.963 -0.573 RESID 478 (K): CB 32.270 32.270 32.446 -0.175 RESID 478 (K): H 7.770 7.770 7.427 0.343 RESID 479 (L): N 116.700 116.700 119.453 -2.753 RESID 479 (L): HA 4.460 4.460 3.968 0.492 RESID 479 (L): C 175.930 175.930 179.042 -3.112 RESID 479 (L): CA 58.590 58.590 57.808 0.782 RESID 479 (L): CB 39.390 39.390 41.858 -2.468 RESID 479 (L): H 7.440 7.440 8.011 -0.571 RESID 480 (L): C 173.840 173.840 177.998 -4.158 RESID 480 (L): CA 61.390 61.390 57.012 4.378 RESID 480 (L): CB 38.440 38.440 42.425 -3.985 RESID 481 (N): N 122.370 122.370 114.111 8.259 RESID 481 (N): C 177.050 177.050 174.791 2.259 RESID 481 (N): CA 53.190 53.190 56.139 -2.949 RESID 481 (N): CB 38.700 38.700 37.244 1.456 RESID 481 (N): H 8.470 8.470 8.025 0.445 RESID 485 (N): HA 4.670 4.670 4.469 0.201 RESID 485 (N): CA 53.440 53.440 53.733 -0.293 RESID 485 (N): CB 38.640 38.640 37.565 1.075 RESID 486 (K): N 120.240 120.240 121.773 -1.533 RESID 486 (K): HA 4.260 4.260 4.188 0.072 RESID 486 (K): C 176.130 176.130 176.912 -0.782 RESID 486 (K): CA 56.120 56.120 56.532 -0.412 RESID 486 (K): CB 29.270 29.270 33.024 -3.754 RESID 486 (K): H 8.170 8.170 8.192 -0.022 RESID 487 (L): N 121.280 121.280 119.147 2.133 RESID 487 (L): HA 4.050 4.050 4.535 -0.485 RESID 487 (L): C 176.060 176.060 176.084 -0.024 RESID 487 (L): CA 61.460 61.460 55.082 6.378 RESID 487 (L): CB 38.500 38.500 41.964 -3.464 RESID 487 (L): H 8.040 8.040 8.514 -0.474 RESID 488 (Q): N 123.190 123.190 119.541 3.649 RESID 488 (Q): HA 5.170 5.170 4.753 0.417 RESID 488 (Q): C 172.170 172.170 174.363 -2.193 RESID 488 (Q): CA 54.070 54.070 54.445 -0.375 RESID 488 (Q): CB 33.270 33.270 32.255 1.015 RESID 488 (Q): H 8.110 8.110 8.196 -0.086 RESID 489 (I): N 116.500 116.500 120.922 -4.422 RESID 489 (I): HA 4.470 4.470 4.539 -0.069 RESID 489 (I): C 171.910 171.910 173.502 -1.592 RESID 489 (I): CA 59.580 59.580 60.072 -0.492 RESID 489 (I): CB 42.660 42.660 42.991 -0.331 RESID 489 (I): H 8.620 8.620 8.528 0.092 RESID 490 (E): N 128.900 128.900 128.790 0.110 RESID 490 (E): HA 4.900 4.900 5.160 -0.260 RESID 490 (E): C 175.760 175.760 175.554 0.206 RESID 490 (E): CA 55.220 55.220 55.215 0.005 RESID 490 (E): CB 30.780 30.780 30.580 0.200 RESID 490 (E): H 8.470 8.470 8.525 -0.055 RESID 491 (I): N 126.060 126.060 122.380 3.680 RESID 491 (I): HA 4.010 4.010 4.527 -0.517 RESID 491 (I): C 174.900 174.900 175.788 -0.888 RESID 491 (I): CA 60.960 60.960 59.788 1.172 RESID 491 (I): CB 40.680 40.680 40.684 -0.004 RESID 491 (I): H 8.800 8.800 8.959 -0.159 RESID 492 (R): N 126.620 126.620 129.038 -2.418 RESID 492 (R): HA 3.740 3.740 3.983 -0.243 RESID 492 (R): C 176.470 176.470 175.904 0.566 RESID 492 (R): CA 57.100 57.100 56.658 0.442 RESID 492 (R): CB 29.100 29.100 28.205 0.895 RESID 492 (R): H 9.060 9.060 9.360 -0.300 RESID 493 (G): N 103.390 103.390 104.662 -1.272 RESID 493 (G): C 173.460 173.460 173.691 -0.231 RESID 493 (G): CA 45.620 45.620 45.100 0.520 RESID 493 (G): H 8.620 8.620 8.717 -0.097 RESID 494 (Q): N 120.430 120.430 118.218 2.212 RESID 494 (Q): HA 4.580 4.580 4.665 -0.085 RESID 494 (Q): C 174.240 174.240 174.381 -0.141 RESID 494 (Q): CA 53.390 53.390 53.880 -0.490 RESID 494 (Q): CB 31.020 31.020 32.343 -1.323 RESID 494 (Q): H 7.890 7.890 7.881 0.009 RESID 495 (I): N 124.090 124.090 121.279 2.811 RESID 495 (I): HA 3.940 3.940 4.036 -0.096 RESID 495 (I): C 176.390 176.390 175.958 0.432 RESID 495 (I): CA 61.260 61.260 61.407 -0.147 RESID 495 (I): CB 36.420 36.420 37.538 -1.117 RESID 495 (I): H 8.620 8.620 8.337 0.283 RESID 496 (C): N 129.840 129.840 127.040 2.800 RESID 496 (C): HA 4.580 4.580 4.776 -0.196 RESID 496 (C): C 173.630 173.630 173.143 0.487 RESID 496 (C): CA 58.170 58.170 57.574 0.596 RESID 496 (C): CB 28.580 28.580 32.164 -3.584 RESID 496 (C): H 9.150 9.150 9.132 0.018 RESID 497 (D): N 122.830 122.830 122.002 0.828 RESID 497 (D): HA 4.770 4.770 4.867 -0.097 RESID 497 (D): C 173.690 173.690 175.040 -1.350 RESID 497 (D): CA 55.620 55.620 54.692 0.928 RESID 497 (D): CB 42.460 42.460 42.946 -0.486 RESID 497 (D): H 7.520 7.520 8.234 -0.714 RESID 498 (V): N 118.890 118.890 121.503 -2.613 RESID 498 (V): HA 4.680 4.680 4.430 0.250 RESID 498 (V): C 174.020 174.020 175.081 -1.061 RESID 498 (V): CA 60.520 60.520 60.499 0.021 RESID 498 (V): CB 33.660 33.660 33.728 -0.068 RESID 498 (V): H 7.550 7.550 7.938 -0.388 RESID 499 (I): N 127.760 127.760 125.205 2.555 RESID 499 (I): HA 4.300 4.300 4.468 -0.168 RESID 499 (I): C 175.520 175.520 175.759 -0.239 RESID 499 (I): CA 59.640 59.640 60.216 -0.576 RESID 499 (I): CB 39.230 39.230 39.709 -0.479 RESID 499 (I): H 9.460 9.460 9.045 0.415 RESID 500 (S): N 119.210 119.210 120.184 -0.974 RESID 500 (S): HA 4.570 4.570 4.491 0.079 RESID 500 (S): C 173.560 173.560 173.970 -0.410 RESID 500 (S): CA 58.390 58.390 58.670 -0.280 RESID 500 (S): CB 64.520 64.520 63.593 0.927 RESID 500 (S): H 8.700 8.700 8.822 -0.122 RESID 501 (T): N 117.710 117.710 116.148 1.562 RESID 501 (T): HA 4.470 4.470 4.415 0.055 RESID 501 (T): C 173.060 173.060 173.152 -0.092 RESID 501 (T): CA 60.270 60.270 61.925 -1.655 RESID 501 (T): CB 69.370 69.370 70.086 -0.716 RESID 501 (T): H 7.330 7.330 7.641 -0.311 RESID 502 (I): N 127.790 127.790 129.885 -2.095 RESID 502 (I): HA 4.300 4.300 4.467 -0.167 RESID 502 (I): C 173.920 173.920 174.377 -0.457 RESID 502 (I): CA 56.710 56.710 57.313 -0.603 RESID 502 (I): CB 37.410 37.410 38.946 -1.536 RESID 502 (I): H 8.460 8.460 8.508 -0.048 RESID 503 (P): HA 4.540 4.540 4.533 0.007 RESID 503 (P): C 177.110 177.110 177.632 -0.522 RESID 503 (P): CA 63.140 63.140 62.573 0.567 RESID 503 (P): CB 33.060 33.060 32.821 0.239 RESID 504 (E): N 123.010 123.010 121.534 1.476 RESID 504 (E): HA 4.090 4.090 3.803 0.287 RESID 504 (E): C 178.540 178.540 178.375 0.165 RESID 504 (E): CA 60.270 60.270 60.811 -0.541 RESID 504 (E): CB 29.990 29.990 29.571 0.419 RESID 504 (E): H 8.820 8.820 8.824 -0.004 RESID 505 (D): N 117.450 117.450 118.503 -1.053 RESID 505 (D): HA 4.310 4.310 4.344 -0.034 RESID 505 (D): C 177.890 177.890 178.949 -1.059 RESID 505 (D): CA 57.100 57.100 57.745 -0.645 RESID 505 (D): CB 39.390 39.390 40.331 -0.942 RESID 505 (D): H 8.920 8.920 8.673 0.247 RESID 506 (E): N 121.960 121.960 119.016 2.944 RESID 506 (E): HA 4.040 4.040 4.205 -0.165 RESID 506 (E): C 178.590 178.590 178.658 -0.068 RESID 506 (E): CA 59.080 59.080 58.895 0.185 RESID 506 (E): CB 29.690 29.690 29.608 0.082 RESID 506 (E): H 7.140 7.140 7.597 -0.457 RESID 507 (E): N 120.960 120.960 121.581 -0.621 RESID 507 (E): HA 3.770 3.770 4.049 -0.279 RESID 507 (E): C 177.900 177.900 178.759 -0.859 RESID 507 (E): CA 60.370 60.370 60.231 0.139 RESID 507 (E): CB 29.990 29.990 29.569 0.421 RESID 507 (E): H 8.480 8.480 8.744 -0.264 RESID 508 (K): N 118.640 118.640 117.945 0.695 RESID 508 (K): HA 4.080 4.080 4.025 0.055 RESID 508 (K): C 179.300 179.300 179.420 -0.120 RESID 508 (K): CA 60.170 60.170 59.518 0.652 RESID 508 (K): CB 32.170 32.170 31.719 0.451 RESID 508 (K): H 8.300 8.300 8.601 -0.301 RESID 509 (N): N 117.400 117.400 118.963 -1.563 RESID 509 (N): HA 4.530 4.530 4.532 -0.002 RESID 509 (N): C 177.830 177.830 177.908 -0.078 RESID 509 (N): CA 55.820 55.820 56.126 -0.306 RESID 509 (N): CB 37.810 37.810 38.904 -1.095 RESID 509 (N): H 8.100 8.100 7.679 0.421 RESID 510 (Y): N 122.870 122.870 122.125 0.745 RESID 510 (Y): HA 4.080 4.080 4.354 -0.274 RESID 510 (Y): C 177.060 177.060 177.478 -0.418 RESID 510 (Y): CA 62.250 62.250 61.958 0.292 RESID 510 (Y): CB 37.610 37.610 38.538 -0.928 RESID 510 (Y): H 8.530 8.530 8.645 -0.115 RESID 511 (W): N 118.790 118.790 119.957 -1.167 RESID 511 (W): HA 4.130 4.130 3.980 0.150 RESID 511 (W): C 178.810 178.810 178.868 -0.058 RESID 511 (W): CA 60.960 60.960 62.322 -1.361 RESID 511 (W): CB 28.760 28.760 29.320 -0.560 RESID 511 (W): H 8.400 8.400 9.167 -0.767 RESID 512 (N): N 118.220 118.220 116.933 1.287 RESID 512 (N): HA 4.510 4.510 4.400 0.110 RESID 512 (N): C 176.820 176.820 177.433 -0.613 RESID 512 (N): CA 56.040 56.040 56.656 -0.616 RESID 512 (N): CB 38.300 38.300 38.904 -0.604 RESID 512 (N): H 8.200 8.200 8.173 0.027 RESID 513 (Y): N 121.380 121.380 121.611 -0.231 RESID 513 (Y): HA 4.120 4.120 4.169 -0.049 RESID 513 (Y): C 177.060 177.060 177.849 -0.789 RESID 513 (Y): CA 60.800 60.800 61.124 -0.324 RESID 513 (Y): CB 37.610 37.610 38.242 -0.632 RESID 513 (Y): H 7.740 7.740 8.074 -0.334 RESID 514 (I): N 116.890 116.890 115.355 1.535 RESID 514 (I): HA 3.140 3.140 3.083 0.057 RESID 514 (I): C 178.210 178.210 177.737 0.473 RESID 514 (I): CA 62.740 62.740 64.348 -1.608 RESID 514 (I): CB 36.580 36.580 36.389 0.191 RESID 514 (I): H 7.750 7.750 8.614 -0.864 RESID 515 (K): N 118.990 118.990 119.775 -0.785 RESID 515 (K): HA 3.830 3.830 3.948 -0.118 RESID 515 (K): C 177.480 177.480 177.338 0.142 RESID 515 (K): CA 58.380 58.380 58.459 -0.079 RESID 515 (K): CB 32.270 32.270 32.022 0.248 RESID 515 (K): H 7.720 7.720 7.991 -0.271 RESID 516 (F): N 116.320 116.320 120.213 -3.893 RESID 516 (F): HA 4.410 4.410 4.404 0.005 RESID 516 (F): C 175.710 175.710 176.790 -1.080 RESID 516 (F): CA 58.450 58.450 59.758 -1.308 RESID 516 (F): CB 39.290 39.290 40.521 -1.231 RESID 516 (F): H 7.370 7.370 7.888 -0.518 RESID 517 (K): N 121.590 121.590 117.947 3.643 RESID 517 (K): HA 3.990 3.990 4.131 -0.141 RESID 517 (K): C 176.030 176.030 177.458 -1.428 RESID 517 (K): CA 56.410 56.410 58.259 -1.849 RESID 517 (K): CB 32.120 32.120 32.855 -0.735 RESID 517 (K): H 7.470 7.470 8.298 -0.828 RESID 518 (K): N 122.980 122.980 118.719 4.261 RESID 518 (K): HA 4.160 4.160 4.239 -0.079 RESID 518 (K): C 175.510 175.510 176.380 -0.870 RESID 518 (K): CA 56.210 56.210 55.972 0.237 RESID 518 (K): CB 32.760 32.760 34.316 -1.556 RESID 518 (K): H 8.160 8.160 7.861 0.299 N HA C CA CB H RESID 370 (S): 2.384 -0.351 -0.454 0.554 -1.192 0.057 RESID 371 (I): 3.598 0.009 -0.188 -1.385 0.965 -0.385 RESID 372 (D): 3.188 -0.211 1.075 1.226 -1.733 0.472 RESID 373 (V): 1.802 -0.268 0.684 0.917 -0.659 -0.192 RESID 374 (E): -1.609 -0.620 0.126 0.782 -1.171 -0.189 RESID 375 (I): 3.516 -1.515 -0.788 1.464 0.323 -0.320 RESID 376 (K): 5.069 -0.190 -1.405 -1.343 0.546 -2.365 RESID 377 (Q): 1.036 -0.443 -0.619 -0.827 0.671 -0.143 RESID 378 (N): -1.662 0.274 -3.558 -0.441 -0.214 0.762 RESID 379 (C): -6.611 0.428 0.518 0.658 4.598 0.029 RESID 380 (L): -0.709 0.343 3.796 0.596 -1.637 0.595 RESID 381 (I): -5.962 0.053 -0.633 1.971 -0.614 0.455 RESID 382 (K): -0.136 0.563 0.220 -0.563 1.166 0.129 RESID 383 (I): 1.428 -0.168 1.825 0.661 -1.658 0.816 RESID 384 (I): -3.902 0.305 -1.246 1.340 0.055 -0.052 RESID 385 (N): -3.085 -0.089 1.069 -0.192 -0.872 -0.420 RESID 386 (I): 0.996 -0.109 1.420 3.686 1.484 1.569 RESID 387 (P): ----- -0.094 2.026 0.448 -0.498 ----- RESID 388 (Q): 3.909 0.227 -1.424 0.202 -0.591 0.389 RESID 389 (G): -0.986 ----- 0.157 -0.854 ----- 0.735 RESID 390 (T): -0.194 -0.022 0.834 -0.036 -1.024 -0.678 RESID 391 (L): 8.665 0.385 1.120 1.458 -0.685 1.626 RESID 392 (K): 3.104 -0.522 0.332 1.988 -0.005 0.883 RESID 393 (A): -5.427 -0.115 1.011 -0.209 0.267 0.239 RESID 394 (E): -2.650 -0.181 0.110 0.231 1.097 -0.522 RESID 395 (V): 1.745 -0.466 -0.956 0.816 0.280 -0.216 RESID 396 (V): -2.722 -0.388 -1.187 0.403 0.497 -0.211 RESID 397 (L): -2.688 -0.096 -0.524 0.416 1.403 -0.790 RESID 398 (A): -2.770 -0.035 0.454 -0.175 0.033 -1.075 RESID 399 (V): 0.879 -0.622 0.899 0.142 0.113 0.079 RESID 400 (R): 4.268 0.243 0.218 1.279 0.716 0.359 RESID 401 (H): -3.088 0.173 0.032 0.112 0.302 -1.093 RESID 402 (L): -4.201 -0.055 -0.121 -0.309 -2.104 0.450 RESID 403 (G): -0.801 ----- 0.392 0.454 ----- -0.923 RESID 404 (Y): -0.028 0.099 3.055 -0.382 -1.200 0.414 RESID 405 (E): 3.861 -0.063 1.109 1.756 -0.076 0.927 RESID 406 (F): -4.043 0.391 -1.571 0.844 0.574 0.384 RESID 407 (Y): -2.575 -0.143 -0.987 -2.740 3.271 0.682 RESID 408 (C): ----- 0.413 -1.127 -0.181 -1.205 ----- RESID 409 (D): 6.535 0.221 -0.527 1.034 0.019 -0.231 RESID 410 (Y): -0.099 0.082 -1.255 0.261 2.939 0.087 RESID 411 (I): 6.785 -0.447 -1.329 0.763 -3.911 -0.189 RESID 412 (D): 1.342 -0.270 0.698 -0.123 0.363 -0.487 RESID 413 (E): -1.137 -0.036 -0.049 0.987 0.047 -0.178 RESID 414 (N): -2.031 0.275 -0.218 -0.654 0.265 -0.112 RESID 415 (S): 0.182 0.085 0.810 1.413 1.001 0.115 RESID 416 (N): -4.920 -0.087 3.538 0.768 0.504 0.037 RESID 417 (Q): -2.518 ----- 0.433 -0.491 -0.202 -0.211 RESID 418 (I): 4.250 ----- 1.481 1.644 -1.113 -0.054 RESID 419 (N): -0.209 -0.225 1.741 0.693 -2.482 0.394 RESID 444 (L): 2.335 -0.479 1.588 0.684 0.837 -0.334 RESID 445 (I): -2.102 -0.292 2.389 0.713 -3.800 -0.188 RESID 446 (Q): -1.691 -0.488 1.227 0.653 -1.598 0.079 RESID 447 (Q): -3.948 -0.063 -0.392 -0.448 0.016 -0.438 RESID 448 (D): 1.588 0.012 -0.152 -1.675 0.312 -0.220 RESID 449 (Q): 3.003 -0.331 0.636 0.440 -0.312 -0.074 RESID 450 (H): -0.813 -0.696 -0.491 -0.771 -1.463 -0.394 RESID 451 (P): ----- -0.057 0.608 0.290 -0.685 ----- RESID 452 (Q): -0.752 0.268 1.063 -0.040 1.175 0.643 RESID 453 (L): 6.276 -0.766 -0.380 0.612 -0.174 0.055 RESID 454 (N): -3.397 -0.075 0.164 1.120 0.043 -0.137 RESID 455 (D): -4.272 0.082 -1.003 -1.170 0.066 -0.767 RESID 456 (L): -1.227 -0.075 -0.645 1.487 2.306 -0.579 RESID 457 (L): -2.971 0.098 -1.931 -1.569 1.639 0.177 RESID 458 (K): -1.658 -0.154 0.025 -2.320 0.555 -0.941 RESID 459 (E): -1.061 -0.252 2.342 0.598 0.345 -0.750 RESID 460 (G): 3.547 ----- 0.306 0.830 ----- 0.417 RESID 461 (Q): -2.022 1.049 1.152 -0.967 -1.182 -0.056 RESID 462 (A): -0.278 0.663 0.358 -0.478 1.158 0.642 RESID 463 (M): 1.468 -0.218 -0.420 0.512 -1.156 -0.181 RESID 464 (I): 4.513 0.256 0.813 -2.035 -4.592 0.676 RESID 465 (R): -3.308 -0.363 0.941 0.184 0.303 -0.301 RESID 466 (F): 2.170 0.009 -0.405 1.429 -0.505 -0.040 RESID 467 (Q): -0.090 -0.232 0.711 1.507 0.363 1.382 RESID 468 (N): -7.169 -0.170 0.520 -0.038 -1.456 -0.121 RESID 469 (S): -2.420 0.146 0.953 -1.365 -0.226 0.066 RESID 470 (D): 1.295 0.107 0.493 -0.322 0.156 -0.581 RESID 471 (E): -1.728 -0.310 -1.767 0.497 -0.418 -0.178 RESID 472 (Q): 0.902 2.069 -0.635 2.489 -0.381 -0.005 RESID 473 (R): -1.862 -0.191 1.610 0.474 -0.032 -0.292 RESID 474 (L): 1.087 -0.073 0.775 -1.292 -1.151 -0.612 RESID 475 (A): 3.512 -0.385 0.037 0.627 0.285 -0.071 RESID 476 (I): -4.889 -0.111 0.694 -0.970 -1.061 -0.128 RESID 477 (Q): -1.031 0.032 0.222 -0.491 -0.169 -0.740 RESID 478 (K): -1.041 -0.266 -1.384 -0.573 -0.175 0.343 RESID 479 (L): -2.753 0.492 -3.112 0.782 -2.468 -0.571 RESID 480 (L): ----- ----- -4.158 4.378 -3.985 ----- RESID 481 (N): 8.259 ----- 2.259 -2.949 1.456 0.445 RESID 485 (N): ----- 0.201 ----- -0.293 1.075 ----- RESID 486 (K): -1.533 0.072 -0.782 -0.412 -3.754 -0.022 RESID 487 (L): 2.133 -0.485 -0.024 6.378 -3.464 -0.474 RESID 488 (Q): 3.649 0.417 -2.193 -0.375 1.015 -0.086 RESID 489 (I): -4.422 -0.069 -1.592 -0.492 -0.331 0.092 RESID 490 (E): 0.110 -0.260 0.206 0.005 0.200 -0.055 RESID 491 (I): 3.680 -0.517 -0.888 1.172 -0.004 -0.159 RESID 492 (R): -2.418 -0.243 0.566 0.442 0.895 -0.300 RESID 493 (G): -1.272 ----- -0.231 0.520 ----- -0.097 RESID 494 (Q): 2.212 -0.085 -0.141 -0.490 -1.323 0.009 RESID 495 (I): 2.811 -0.096 0.432 -0.147 -1.117 0.283 RESID 496 (C): 2.800 -0.196 0.487 0.596 -3.584 0.018 RESID 497 (D): 0.828 -0.097 -1.350 0.928 -0.486 -0.714 RESID 498 (V): -2.613 0.250 -1.061 0.021 -0.068 -0.388 RESID 499 (I): 2.555 -0.168 -0.239 -0.576 -0.479 0.415 RESID 500 (S): -0.974 0.079 -0.410 -0.280 0.927 -0.122 RESID 501 (T): 1.562 0.055 -0.092 -1.655 -0.716 -0.311 RESID 502 (I): -2.095 -0.167 -0.457 -0.603 -1.536 -0.048 RESID 503 (P): ----- 0.007 -0.522 0.567 0.239 ----- RESID 504 (E): 1.476 0.287 0.165 -0.541 0.419 -0.004 RESID 505 (D): -1.053 -0.034 -1.059 -0.645 -0.942 0.247 RESID 506 (E): 2.944 -0.165 -0.068 0.185 0.082 -0.457 RESID 507 (E): -0.621 -0.279 -0.859 0.139 0.421 -0.264 RESID 508 (K): 0.695 0.055 -0.120 0.652 0.451 -0.301 RESID 509 (N): -1.563 -0.002 -0.078 -0.306 -1.095 0.421 RESID 510 (Y): 0.745 -0.274 -0.418 0.292 -0.928 -0.115 RESID 511 (W): -1.167 0.150 -0.058 -1.361 -0.560 -0.767 RESID 512 (N): 1.287 0.110 -0.613 -0.616 -0.604 0.027 RESID 513 (Y): -0.231 -0.049 -0.789 -0.324 -0.632 -0.334 RESID 514 (I): 1.535 0.057 0.473 -1.608 0.191 -0.864 RESID 515 (K): -0.785 -0.118 0.142 -0.079 0.248 -0.271 RESID 516 (F): -3.893 0.005 -1.080 -1.308 -1.231 -0.518 RESID 517 (K): 3.643 -0.141 -1.428 -1.849 -0.735 -0.828 RESID 518 (K): 4.261 -0.079 -0.870 0.237 -1.556 0.299 DATA CS_STAT_INFO N RMS: 3.079 ppm Count: 117 Average Difference: -0.035 +/- 3.092 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 123 Average Difference: 0.041 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.221 ppm Count: 122 Average Difference: -0.013 +/- 1.226 ppm DATA CS_STAT_INFO CA RMS: 1.248 ppm Count: 123 Average Difference: -0.161 +/- 1.243 ppm DATA CS_STAT_INFO CB RMS: 1.422 ppm Count: 119 Average Difference: 0.301 +/- 1.396 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 117 Average Difference: 0.067 +/- 0.546 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 369 (V): N 121.230 121.230 120.247 0.983 RESID 369 (V): HA 4.100 4.100 4.433 -0.333 RESID 369 (V): C 175.940 175.940 174.636 1.304 RESID 369 (V): CA 62.050 62.050 62.254 -0.204 RESID 369 (V): CB 32.770 32.770 32.929 -0.160 RESID 369 (V): H 8.090 8.090 8.004 0.086 RESID 370 (S): N 119.420 119.420 119.640 -0.220 RESID 370 (S): HA 4.410 4.410 4.778 -0.368 RESID 370 (S): C 174.320 174.320 175.029 -0.709 RESID 370 (S): CA 58.120 58.120 57.286 0.834 RESID 370 (S): CB 63.670 63.670 65.491 -1.821 RESID 370 (S): H 8.280 8.280 8.279 0.001 RESID 371 (I): N 122.200 122.200 120.714 1.486 RESID 371 (I): HA 4.110 4.110 3.980 0.130 RESID 371 (I): C 175.560 175.560 175.534 0.026 RESID 371 (I): CA 61.090 61.090 62.080 -0.990 RESID 371 (I): CB 38.990 38.990 38.225 0.765 RESID 371 (I): H 8.080 8.080 8.437 -0.357 RESID 372 (D): N 124.040 124.040 119.742 4.298 RESID 372 (D): HA 4.550 4.550 4.701 -0.151 RESID 372 (D): C 175.960 175.960 174.922 1.038 RESID 372 (D): CA 54.390 54.390 53.288 1.102 RESID 372 (D): CB 41.190 41.190 41.950 -0.760 RESID 372 (D): H 8.250 8.250 7.913 0.337 RESID 373 (V): N 119.830 119.830 118.753 1.077 RESID 373 (V): HA 4.030 4.030 4.279 -0.249 RESID 373 (V): C 175.230 175.230 175.152 0.078 RESID 373 (V): CA 61.950 61.950 61.419 0.531 RESID 373 (V): CB 32.870 32.870 34.601 -1.731 RESID 373 (V): H 7.930 7.930 8.204 -0.274 RESID 374 (E): N 124.720 124.720 125.981 -1.261 RESID 374 (E): HA 4.120 4.120 4.655 -0.535 RESID 374 (E): C 175.510 175.510 175.328 0.182 RESID 374 (E): CA 55.920 55.920 55.442 0.478 RESID 374 (E): CB 30.380 30.380 32.111 -1.730 RESID 374 (E): H 8.190 8.190 8.395 -0.205 RESID 375 (I): N 122.280 122.280 117.810 4.470 RESID 375 (I): HA 2.690 2.690 4.450 -1.760 RESID 375 (I): C 175.380 175.380 176.132 -0.752 RESID 375 (I): CA 61.380 61.380 59.527 1.853 RESID 375 (I): CB 38.320 38.320 38.840 -0.520 RESID 375 (I): H 7.850 7.850 8.034 -0.184 RESID 376 (K): N 125.620 125.620 121.162 4.458 RESID 376 (K): HA 4.250 4.250 4.588 -0.338 RESID 376 (K): C 175.520 175.520 176.467 -0.947 RESID 376 (K): CA 54.580 54.580 55.020 -0.440 RESID 376 (K): CB 33.640 33.640 33.207 0.433 RESID 376 (K): H 6.030 6.030 8.481 -2.451 RESID 377 (Q): N 122.160 122.160 120.943 1.217 RESID 377 (Q): HA 4.220 4.220 4.419 -0.199 RESID 377 (Q): C 176.290 176.290 177.281 -0.991 RESID 377 (Q): CA 56.500 56.500 58.248 -1.748 RESID 377 (Q): CB 30.100 30.100 29.088 1.012 RESID 377 (Q): H 8.370 8.370 8.572 -0.202 RESID 378 (N): N 117.500 117.500 117.963 -0.463 RESID 378 (N): HA 4.690 4.690 4.481 0.209 RESID 378 (N): C 173.390 173.390 176.904 -3.514 RESID 378 (N): CA 54.870 54.870 55.082 -0.212 RESID 378 (N): CB 37.650 37.650 37.945 -0.295 RESID 378 (N): H 9.420 9.420 8.554 0.866 RESID 379 (C): N 109.370 109.370 115.952 -6.582 RESID 379 (C): HA 4.620 4.620 4.214 0.406 RESID 379 (C): C 174.190 174.190 173.479 0.711 RESID 379 (C): CA 59.940 59.940 58.307 1.633 RESID 379 (C): CB 29.520 29.520 25.185 4.335 RESID 379 (C): H 8.360 8.360 8.213 0.147 RESID 380 (L): N 119.790 119.790 119.662 0.128 RESID 380 (L): HA 5.800 5.800 5.607 0.193 RESID 380 (L): C 179.190 179.190 175.595 3.595 RESID 380 (L): CA 54.200 54.200 53.296 0.904 RESID 380 (L): CB 44.350 44.350 46.134 -1.784 RESID 380 (L): H 8.300 8.300 7.617 0.683 RESID 381 (I): N 111.700 111.700 116.628 -4.928 RESID 381 (I): HA 4.610 4.610 4.630 -0.020 RESID 381 (I): C 172.220 172.220 173.014 -0.794 RESID 381 (I): CA 61.380 61.380 59.552 1.828 RESID 381 (I): CB 41.670 41.670 42.074 -0.404 RESID 381 (I): H 8.670 8.670 8.125 0.545 RESID 382 (K): N 122.500 122.500 122.398 0.102 RESID 382 (K): HA 5.410 5.410 4.830 0.580 RESID 382 (K): C 174.550 174.550 174.391 0.159 RESID 382 (K): CA 54.200 54.200 54.830 -0.630 RESID 382 (K): CB 37.460 37.460 36.522 0.938 RESID 382 (K): H 8.570 8.570 8.392 0.178 RESID 383 (I): N 126.610 126.610 124.918 1.692 RESID 383 (I): HA 4.740 4.740 5.082 -0.342 RESID 383 (I): C 175.430 175.430 173.687 1.743 RESID 383 (I): CA 60.130 60.130 59.348 0.782 RESID 383 (I): CB 40.330 40.330 42.087 -1.757 RESID 383 (I): H 9.150 9.150 8.206 0.944 RESID 384 (I): N 118.160 118.160 123.141 -4.981 RESID 384 (I): HA 5.250 5.250 4.813 0.437 RESID 384 (I): C 174.190 174.190 175.418 -1.228 RESID 384 (I): CA 59.940 59.940 58.888 1.052 RESID 384 (I): CB 41.380 41.380 40.998 0.382 RESID 384 (I): H 8.680 8.680 8.987 -0.307 RESID 385 (N): N 113.020 113.020 115.631 -2.611 RESID 385 (N): HA 4.300 4.300 4.398 -0.098 RESID 385 (N): C 175.050 175.050 174.128 0.922 RESID 385 (N): CA 54.200 54.200 54.105 0.095 RESID 385 (N): CB 36.700 36.700 37.360 -0.660 RESID 385 (N): H 8.210 8.210 8.756 -0.546 RESID 386 (I): N 122.070 122.070 121.215 0.855 RESID 386 (I): HA 4.190 4.190 4.173 0.017 RESID 386 (I): C 176.090 176.090 173.706 2.384 RESID 386 (I): CA 60.610 60.610 58.941 1.669 RESID 386 (I): CB 38.710 38.710 39.459 -0.749 RESID 386 (I): H 9.080 9.080 7.622 1.458 RESID 387 (P): HA 4.240 4.240 4.540 -0.300 RESID 387 (P): C 177.890 177.890 175.732 2.158 RESID 387 (P): CA 63.040 63.040 61.883 1.157 RESID 387 (P): CB 31.800 31.800 32.978 -1.178 RESID 388 (Q): N 125.840 125.840 122.512 3.328 RESID 388 (Q): HA 4.170 4.170 3.967 0.203 RESID 388 (Q): C 176.820 176.820 178.065 -1.245 RESID 388 (Q): CA 57.640 57.640 57.202 0.438 RESID 388 (Q): CB 28.370 28.370 29.069 -0.699 RESID 388 (Q): H 8.820 8.820 8.483 0.337 RESID 389 (G): N 114.500 114.500 115.459 -0.959 RESID 389 (G): C 174.670 174.670 174.512 0.158 RESID 389 (G): CA 44.730 44.730 45.722 -0.992 RESID 389 (G): H 9.260 9.260 8.901 0.359 RESID 390 (T): N 117.920 117.920 118.458 -0.538 RESID 390 (T): HA 3.920 3.920 3.980 -0.060 RESID 390 (T): C 175.380 175.380 174.081 1.299 RESID 390 (T): CA 64.340 64.340 64.154 0.186 RESID 390 (T): CB 68.170 68.170 69.195 -1.025 RESID 390 (T): H 7.470 7.470 7.938 -0.468 RESID 391 (L): N 131.720 131.720 125.084 6.636 RESID 391 (L): HA 4.740 4.740 4.243 0.497 RESID 391 (L): C 179.070 179.070 178.594 0.476 RESID 391 (L): CA 54.390 54.390 51.535 2.855 RESID 391 (L): CB 42.440 42.440 42.163 0.277 RESID 391 (L): H 9.400 9.400 8.004 1.396 RESID 392 (K): N 125.440 125.440 121.010 4.430 RESID 392 (K): HA 3.480 3.480 3.833 -0.353 RESID 392 (K): C 178.260 178.260 177.784 0.476 RESID 392 (K): CA 61.180 61.180 59.256 1.924 RESID 392 (K): CB 31.820 31.820 31.714 0.106 RESID 392 (K): H 9.920 9.920 8.136 1.784 RESID 393 (A): N 117.000 117.000 122.574 -5.574 RESID 393 (A): HA 3.950 3.950 3.992 -0.042 RESID 393 (A): C 180.330 180.330 179.314 1.016 RESID 393 (A): CA 55.160 55.160 55.393 -0.233 RESID 393 (A): CB 18.620 18.620 18.323 0.298 RESID 393 (A): H 8.710 8.710 8.424 0.286 RESID 394 (E): N 115.330 115.330 117.829 -2.499 RESID 394 (E): HA 3.950 3.950 4.082 -0.132 RESID 394 (E): C 179.170 179.170 179.102 0.068 RESID 394 (E): CA 58.790 58.790 58.556 0.234 RESID 394 (E): CB 29.900 29.900 28.880 1.020 RESID 394 (E): H 7.400 7.400 7.833 -0.433 RESID 395 (V): N 121.910 121.910 120.312 1.598 RESID 395 (V): HA 3.260 3.260 3.595 -0.335 RESID 395 (V): C 177.000 177.000 178.088 -1.088 RESID 395 (V): CA 66.450 66.450 66.560 -0.110 RESID 395 (V): CB 31.240 31.240 31.563 -0.323 RESID 395 (V): H 7.160 7.160 7.091 0.069 RESID 396 (V): N 117.390 117.390 120.088 -2.698 RESID 396 (V): HA 3.450 3.450 3.775 -0.325 RESID 396 (V): C 177.000 177.000 178.033 -1.033 RESID 396 (V): CA 66.830 66.830 66.785 0.045 RESID 396 (V): CB 31.910 31.910 31.810 0.100 RESID 396 (V): H 8.130 8.130 8.265 -0.135 RESID 397 (L): N 118.760 118.760 121.191 -2.431 RESID 397 (L): HA 3.850 3.850 3.923 -0.073 RESID 397 (L): C 178.230 178.230 178.575 -0.345 RESID 397 (L): CA 58.410 58.410 57.816 0.594 RESID 397 (L): CB 42.050 42.050 40.738 1.312 RESID 397 (L): H 7.840 7.840 8.536 -0.696 RESID 398 (A): N 118.670 118.670 121.722 -3.052 RESID 398 (A): HA 4.110 4.110 4.048 0.062 RESID 398 (A): C 179.970 179.970 179.626 0.344 RESID 398 (A): CA 54.780 54.780 55.082 -0.302 RESID 398 (A): CB 18.810 18.810 18.736 0.074 RESID 398 (A): H 7.060 7.060 8.008 -0.948 RESID 399 (V): N 117.170 117.170 116.757 0.413 RESID 399 (V): HA 3.380 3.380 3.964 -0.584 RESID 399 (V): C 179.020 179.020 178.069 0.951 RESID 399 (V): CA 64.910 64.910 65.269 -0.359 RESID 399 (V): CB 31.440 31.440 31.338 0.102 RESID 399 (V): H 7.620 7.620 7.506 0.114 RESID 400 (R): N 124.050 124.050 119.576 4.474 RESID 400 (R): HA 4.220 4.220 3.977 0.243 RESID 400 (R): C 178.560 178.560 178.428 0.132 RESID 400 (R): CA 59.370 59.370 58.201 1.169 RESID 400 (R): CB 29.810 29.810 29.230 0.580 RESID 400 (R): H 8.900 8.900 8.534 0.366 RESID 401 (H): N 116.670 116.670 119.452 -2.782 RESID 401 (H): HA 4.390 4.390 4.233 0.157 RESID 401 (H): C 176.570 176.570 176.914 -0.344 RESID 401 (H): CA 58.440 58.440 58.981 -0.541 RESID 401 (H): CB 30.380 30.380 29.848 0.532 RESID 401 (H): H 7.310 7.310 8.175 -0.865 RESID 402 (L): N 115.950 115.950 119.671 -3.721 RESID 402 (L): HA 4.020 4.020 4.264 -0.244 RESID 402 (L): C 177.550 177.550 177.678 -0.128 RESID 402 (L): CA 56.500 56.500 56.743 -0.243 RESID 402 (L): CB 40.240 40.240 42.680 -2.440 RESID 402 (L): H 7.820 7.820 7.493 0.327 RESID 403 (G): N 101.040 101.040 102.229 -1.189 RESID 403 (G): C 173.610 173.610 173.299 0.311 RESID 403 (G): CA 45.590 45.590 45.185 0.404 RESID 403 (G): H 7.340 7.340 8.544 -1.204 RESID 404 (Y): N 119.000 119.000 118.792 0.208 RESID 404 (Y): HA 4.890 4.890 4.769 0.121 RESID 404 (Y): C 176.570 176.570 173.422 3.148 RESID 404 (Y): CA 57.070 57.070 57.580 -0.510 RESID 404 (Y): CB 41.190 41.190 42.546 -1.356 RESID 404 (Y): H 8.090 8.090 7.747 0.343 RESID 405 (E): N 124.770 124.770 120.885 3.885 RESID 405 (E): HA 4.190 4.190 4.267 -0.077 RESID 405 (E): C 175.610 175.610 174.604 1.006 RESID 405 (E): CA 57.170 57.170 55.426 1.744 RESID 405 (E): CB 30.100 30.100 30.335 -0.235 RESID 405 (E): H 9.620 9.620 8.811 0.809 RESID 406 (F): N 115.610 115.610 120.198 -4.588 RESID 406 (F): HA 5.060 5.060 4.910 0.150 RESID 406 (F): C 172.750 172.750 174.436 -1.686 RESID 406 (F): CA 55.920 55.920 55.294 0.626 RESID 406 (F): CB 40.620 40.620 40.172 0.448 RESID 406 (F): H 7.450 7.450 6.963 0.487 RESID 407 (Y): N 118.900 118.900 120.353 -1.453 RESID 407 (Y): HA 4.380 4.380 4.468 -0.088 RESID 407 (Y): C 174.700 174.700 175.802 -1.102 RESID 407 (Y): CA 56.500 56.500 59.095 -2.595 RESID 407 (Y): CB 40.810 40.810 37.713 3.097 RESID 407 (Y): H 8.730 8.730 8.406 0.324 RESID 408 (C): HA 5.350 5.350 4.912 0.438 RESID 408 (C): C 172.630 172.630 173.374 -0.744 RESID 408 (C): CA 56.430 56.430 57.117 -0.687 RESID 408 (C): CB 30.000 30.000 31.530 -1.530 RESID 409 (D): N 129.290 129.290 123.462 5.828 RESID 409 (D): HA 5.240 5.240 5.075 0.165 RESID 409 (D): C 173.840 173.840 174.738 -0.898 RESID 409 (D): CA 53.910 53.910 53.613 0.297 RESID 409 (D): CB 44.920 44.920 45.344 -0.424 RESID 409 (D): H 9.020 9.020 9.168 -0.148 RESID 410 (Y): N 122.830 122.830 122.216 0.614 RESID 410 (Y): HA 4.800 4.800 4.815 -0.015 RESID 410 (Y): C 172.800 172.800 173.972 -1.172 RESID 410 (Y): CA 57.170 57.170 56.378 0.792 RESID 410 (Y): CB 42.630 42.630 39.318 3.312 RESID 410 (Y): H 8.500 8.500 8.662 -0.162 RESID 411 (I): N 128.910 128.910 121.050 7.860 RESID 411 (I): HA 3.860 3.860 4.180 -0.320 RESID 411 (I): C 173.280 173.280 174.288 -1.008 RESID 411 (I): CA 60.510 60.510 59.634 0.876 RESID 411 (I): CB 37.270 37.270 41.326 -4.056 RESID 411 (I): H 7.880 7.880 7.848 0.032 RESID 412 (D): N 125.340 125.340 125.176 0.164 RESID 412 (D): HA 4.490 4.490 4.549 -0.059 RESID 412 (D): C 176.670 176.670 175.870 0.800 RESID 412 (D): CA 52.670 52.670 53.631 -0.961 RESID 412 (D): CB 42.240 42.240 41.667 0.573 RESID 412 (D): H 7.770 7.770 8.274 -0.504 RESID 413 (E): N 119.050 119.050 122.039 -2.989 RESID 413 (E): HA 4.180 4.180 4.279 -0.099 RESID 413 (E): C 176.590 176.590 176.470 0.120 RESID 413 (E): CA 57.360 57.360 56.282 1.077 RESID 413 (E): CB 30.000 30.000 30.512 -0.512 RESID 413 (E): H 8.430 8.430 8.563 -0.133 RESID 414 (N): N 118.870 118.870 119.260 -0.390 RESID 414 (N): HA 4.710 4.710 4.535 0.175 RESID 414 (N): C 176.010 176.010 175.986 0.024 RESID 414 (N): CA 53.820 53.820 54.400 -0.580 RESID 414 (N): CB 39.090 39.090 38.821 0.269 RESID 414 (N): H 8.540 8.540 8.532 0.008 RESID 415 (S): N 116.160 116.160 115.265 0.895 RESID 415 (S): HA 4.380 4.380 4.358 0.022 RESID 415 (S): C 174.540 174.540 173.904 0.636 RESID 415 (S): CA 59.370 59.370 58.400 0.970 RESID 415 (S): CB 63.580 63.580 64.231 -0.651 RESID 415 (S): H 8.100 8.100 8.035 0.065 RESID 416 (N): N 120.250 120.250 120.215 0.035 RESID 416 (N): HA 4.460 4.460 4.687 -0.227 RESID 416 (N): C 179.190 179.190 175.737 3.453 RESID 416 (N): CA 53.530 53.530 52.634 0.896 RESID 416 (N): CB 38.510 38.510 39.192 -0.682 RESID 416 (N): H 8.290 8.290 8.300 -0.010 RESID 417 (Q): N 119.880 119.880 120.543 -0.663 RESID 417 (Q): C 176.110 176.110 174.883 1.227 RESID 417 (Q): CA 55.920 55.920 56.125 -0.205 RESID 417 (Q): CB 29.240 29.240 27.472 1.768 RESID 417 (Q): H 8.120 8.120 9.035 -0.915 RESID 418 (I): N 120.870 120.870 122.697 -1.827 RESID 418 (I): C 176.090 176.090 174.125 1.965 RESID 418 (I): CA 61.660 61.660 59.483 2.178 RESID 418 (I): CB 38.510 38.510 41.068 -2.558 RESID 418 (I): H 7.990 7.990 8.669 -0.679 RESID 419 (N): N 122.310 122.310 125.363 -3.053 RESID 419 (N): HA 4.700 4.700 4.636 0.064 RESID 419 (N): C 175.480 175.480 174.634 0.846 RESID 419 (N): CA 53.150 53.150 54.099 -0.949 RESID 419 (N): CB 38.710 38.710 38.634 0.076 RESID 419 (N): H 8.420 8.420 8.533 -0.113 RESID 444 (L): N 121.140 121.140 121.782 -0.642 RESID 444 (L): HA 4.260 4.260 4.378 -0.118 RESID 444 (L): C 177.220 177.220 176.168 1.052 RESID 444 (L): CA 55.540 55.540 55.558 -0.018 RESID 444 (L): CB 42.150 42.150 42.387 -0.237 RESID 444 (L): H 7.910 7.910 8.189 -0.279 RESID 445 (I): N 120.760 120.760 124.142 -3.382 RESID 445 (I): HA 4.110 4.110 4.429 -0.319 RESID 445 (I): C 176.160 176.160 173.848 2.312 RESID 445 (I): CA 61.180 61.180 60.629 0.551 RESID 445 (I): CB 38.420 38.420 40.132 -1.712 RESID 445 (I): H 7.910 7.910 8.123 -0.213 RESID 446 (Q): N 123.860 123.860 127.197 -3.337 RESID 446 (Q): HA 4.270 4.270 4.699 -0.429 RESID 446 (Q): C 175.830 175.830 175.142 0.688 RESID 446 (Q): CA 55.830 55.830 55.108 0.722 RESID 446 (Q): CB 29.330 29.330 31.779 -2.449 RESID 446 (Q): H 8.310 8.310 8.131 0.179 RESID 447 (Q): N 121.390 121.390 120.612 0.778 RESID 447 (Q): HA 4.220 4.220 3.487 0.733 RESID 447 (Q): C 175.620 175.620 177.062 -1.442 RESID 447 (Q): CA 56.110 56.110 59.252 -3.142 RESID 447 (Q): CB 29.620 29.620 28.461 1.159 RESID 447 (Q): H 8.370 8.370 8.826 -0.456 RESID 448 (D): N 120.410 120.410 119.108 1.302 RESID 448 (D): HA 4.490 4.490 4.508 -0.018 RESID 448 (D): C 175.910 175.910 177.930 -2.020 RESID 448 (D): CA 54.390 54.390 56.183 -1.793 RESID 448 (D): CB 41.100 41.100 40.591 0.509 RESID 448 (D): H 8.250 8.250 8.379 -0.129 RESID 449 (Q): N 118.730 118.730 117.352 1.378 RESID 449 (Q): HA 4.140 4.140 4.482 -0.342 RESID 449 (Q): C 175.300 175.300 175.160 0.140 RESID 449 (Q): CA 55.910 55.910 54.673 1.237 RESID 449 (Q): CB 29.000 29.000 28.412 0.588 RESID 449 (Q): H 8.180 8.180 8.152 0.028 RESID 450 (H): N 120.250 120.250 120.723 -0.473 RESID 450 (H): HA 4.060 4.060 4.529 -0.469 RESID 450 (H): C 172.940 172.940 174.105 -1.165 RESID 450 (H): CA 54.030 54.030 54.554 -0.524 RESID 450 (H): CB 29.590 29.590 30.034 -0.444 RESID 450 (H): H 7.990 7.990 7.558 0.432 RESID 451 (P): HA 4.380 4.380 4.392 -0.012 RESID 451 (P): C 176.340 176.340 175.553 0.787 RESID 451 (P): CA 63.250 63.250 63.148 0.102 RESID 451 (P): CB 32.190 32.190 32.546 -0.356 RESID 452 (Q): N 120.050 120.050 122.516 -2.466 RESID 452 (Q): HA 4.560 4.560 4.390 0.170 RESID 452 (Q): C 177.270 177.270 176.710 0.560 RESID 452 (Q): CA 54.330 54.330 54.881 -0.551 RESID 452 (Q): CB 30.580 30.580 29.610 0.970 RESID 452 (Q): H 8.830 8.830 8.434 0.396 RESID 453 (L): N 123.880 123.880 119.894 3.986 RESID 453 (L): HA 3.460 3.460 4.154 -0.694 RESID 453 (L): C 178.170 178.170 177.844 0.326 RESID 453 (L): CA 57.400 57.400 56.006 1.394 RESID 453 (L): CB 40.780 40.780 41.016 -0.236 RESID 453 (L): H 8.570 8.570 8.505 0.065 RESID 454 (N): N 113.340 113.340 118.634 -5.294 RESID 454 (N): HA 4.490 4.490 4.609 -0.119 RESID 454 (N): C 175.180 175.180 175.072 0.108 RESID 454 (N): CA 54.530 54.530 53.973 0.557 RESID 454 (N): CB 37.310 37.310 37.414 -0.104 RESID 454 (N): H 8.250 8.250 8.370 -0.120 RESID 455 (D): N 116.700 116.700 119.434 -2.734 RESID 455 (D): HA 4.500 4.500 4.595 -0.095 RESID 455 (D): C 176.370 176.370 176.339 0.031 RESID 455 (D): CA 55.820 55.820 56.612 -0.792 RESID 455 (D): CB 41.070 41.070 41.243 -0.173 RESID 455 (D): H 7.540 7.540 8.582 -1.042 RESID 456 (L): N 118.870 118.870 119.447 -0.577 RESID 456 (L): HA 4.290 4.290 4.549 -0.259 RESID 456 (L): C 176.110 176.110 176.221 -0.111 RESID 456 (L): CA 55.720 55.720 53.468 2.252 RESID 456 (L): CB 43.550 43.550 40.330 3.220 RESID 456 (L): H 7.540 7.540 8.160 -0.620 RESID 457 (L): N 119.550 119.550 121.775 -2.225 RESID 457 (L): HA 4.470 4.470 4.338 0.132 RESID 457 (L): C 175.030 175.030 176.408 -1.378 RESID 457 (L): CA 53.140 53.140 55.561 -2.421 RESID 457 (L): CB 44.540 44.540 43.396 1.144 RESID 457 (L): H 7.770 7.770 7.431 0.339 RESID 458 (K): N 119.380 119.380 121.315 -1.935 RESID 458 (K): HA 4.350 4.350 4.500 -0.150 RESID 458 (K): C 175.560 175.560 175.641 -0.081 RESID 458 (K): CA 53.240 53.240 55.163 -1.923 RESID 458 (K): CB 33.850 33.850 34.016 -0.166 RESID 458 (K): H 7.330 7.330 8.274 -0.944 RESID 459 (E): N 118.410 118.410 119.613 -1.203 RESID 459 (E): HA 3.930 3.930 4.182 -0.252 RESID 459 (E): C 178.260 178.260 175.585 2.675 RESID 459 (E): CA 57.790 57.790 57.508 0.282 RESID 459 (E): CB 29.400 29.400 29.480 -0.080 RESID 459 (E): H 8.240 8.240 8.748 -0.508 RESID 460 (G): N 112.360 112.360 108.762 3.598 RESID 460 (G): C 173.170 173.170 172.812 0.358 RESID 460 (G): CA 46.320 46.320 45.398 0.922 RESID 460 (G): H 9.010 9.010 8.525 0.485 RESID 461 (Q): N 114.220 114.220 115.972 -1.752 RESID 461 (Q): HA 5.720 5.720 4.801 0.919 RESID 461 (Q): C 174.610 174.610 173.595 1.015 RESID 461 (Q): CA 53.140 53.140 54.243 -1.103 RESID 461 (Q): CB 31.570 31.570 32.536 -0.966 RESID 461 (Q): H 7.480 7.480 7.425 0.055 RESID 462 (A): N 121.530 121.530 121.557 -0.027 RESID 462 (A): HA 5.500 5.500 4.823 0.677 RESID 462 (A): C 175.350 175.350 175.140 0.210 RESID 462 (A): CA 50.180 50.180 50.709 -0.529 RESID 462 (A): CB 23.760 23.760 22.249 1.511 RESID 462 (A): H 9.290 9.290 8.510 0.780 RESID 463 (M): N 121.620 121.620 121.184 0.436 RESID 463 (M): HA 5.030 5.030 5.285 -0.255 RESID 463 (M): C 174.100 174.100 174.508 -0.408 RESID 463 (M): CA 53.640 53.640 53.407 0.233 RESID 463 (M): CB 35.530 35.530 36.555 -1.025 RESID 463 (M): H 8.930 8.930 9.038 -0.108 RESID 464 (I): N 128.440 128.440 123.961 4.479 RESID 464 (I): HA 4.730 4.730 4.465 0.265 RESID 464 (I): C 173.160 173.160 172.400 0.760 RESID 464 (I): CA 57.300 57.300 59.299 -1.999 RESID 464 (I): CB 36.520 36.520 41.125 -4.605 RESID 464 (I): H 8.950 8.950 8.280 0.670 RESID 465 (R): N 125.870 125.870 129.113 -3.243 RESID 465 (R): HA 5.040 5.040 5.484 -0.444 RESID 465 (R): C 175.820 175.820 174.970 0.850 RESID 465 (R): CA 54.030 54.030 53.805 0.225 RESID 465 (R): CB 34.340 34.340 33.979 0.361 RESID 465 (R): H 8.650 8.650 8.929 -0.279 RESID 466 (F): N 125.750 125.750 123.326 2.424 RESID 466 (F): HA 4.810 4.810 4.894 -0.084 RESID 466 (F): C 175.730 175.730 176.582 -0.852 RESID 466 (F): CA 58.780 58.780 57.023 1.757 RESID 466 (F): CB 39.880 39.880 40.358 -0.478 RESID 466 (F): H 9.030 9.030 9.182 -0.152 RESID 467 (Q): N 117.830 117.830 117.809 0.021 RESID 467 (Q): HA 4.160 4.160 4.304 -0.144 RESID 467 (Q): C 176.420 176.420 175.407 1.013 RESID 467 (Q): CA 58.560 58.560 57.988 0.572 RESID 467 (Q): CB 29.850 29.850 29.498 0.352 RESID 467 (Q): H 10.380 10.380 9.161 1.219 RESID 468 (N): N 107.540 107.540 115.179 -7.639 RESID 468 (N): HA 4.720 4.720 4.922 -0.202 RESID 468 (N): C 175.230 175.230 174.863 0.367 RESID 468 (N): CA 52.650 52.650 52.528 0.122 RESID 468 (N): CB 39.880 39.880 42.116 -2.236 RESID 468 (N): H 7.640 7.640 8.051 -0.411 RESID 469 (S): N 115.180 115.180 117.989 -2.809 RESID 469 (S): HA 4.420 4.420 4.313 0.107 RESID 469 (S): C 176.800 176.800 175.767 1.033 RESID 469 (S): CA 60.070 60.070 62.147 -2.077 RESID 469 (S): CB 63.240 63.240 63.504 -0.264 RESID 469 (S): H 8.950 8.950 8.769 0.181 RESID 470 (D): N 123.980 123.980 122.693 1.287 RESID 470 (D): HA 4.360 4.360 4.305 0.055 RESID 470 (D): C 178.580 178.580 178.066 0.514 RESID 470 (D): CA 57.400 57.400 58.192 -0.792 RESID 470 (D): CB 40.180 40.180 39.873 0.307 RESID 470 (D): H 8.100 8.100 8.717 -0.617 RESID 471 (E): N 118.670 118.670 119.765 -1.095 RESID 471 (E): HA 3.350 3.350 3.535 -0.185 RESID 471 (E): C 176.700 176.700 178.409 -1.709 RESID 471 (E): CA 59.540 59.540 59.099 0.442 RESID 471 (E): CB 28.190 28.190 28.556 -0.366 RESID 471 (E): H 8.060 8.060 8.244 -0.184 RESID 472 (Q): N 119.700 119.700 118.632 1.068 RESID 472 (Q): HA 4.470 4.470 2.367 2.103 RESID 472 (Q): C 177.220 177.220 177.866 -0.646 RESID 472 (Q): CA 60.470 60.470 57.967 2.503 RESID 472 (Q): CB 27.220 27.220 27.599 -0.380 RESID 472 (Q): H 7.290 7.290 7.253 0.037 RESID 473 (R): N 117.140 117.140 119.034 -1.894 RESID 473 (R): HA 3.680 3.680 3.884 -0.204 RESID 473 (R): C 180.000 180.000 178.504 1.496 RESID 473 (R): CA 59.480 59.480 59.111 0.369 RESID 473 (R): CB 29.790 29.790 29.931 -0.141 RESID 473 (R): H 7.530 7.530 7.714 -0.184 RESID 474 (L): N 120.880 120.880 119.876 1.004 RESID 474 (L): HA 3.850 3.850 3.952 -0.102 RESID 474 (L): C 179.900 179.900 179.719 0.181 RESID 474 (L): CA 57.500 57.500 58.382 -0.882 RESID 474 (L): CB 40.780 40.780 41.906 -1.126 RESID 474 (L): H 7.610 7.610 8.187 -0.577 RESID 475 (A): N 123.820 123.820 120.786 3.034 RESID 475 (A): HA 3.830 3.830 4.220 -0.390 RESID 475 (A): C 179.610 179.610 179.265 0.345 RESID 475 (A): CA 55.820 55.820 55.201 0.619 RESID 475 (A): CB 18.610 18.610 18.248 0.362 RESID 475 (A): H 8.100 8.100 8.092 0.008 RESID 476 (I): N 115.850 115.850 120.801 -4.951 RESID 476 (I): HA 3.510 3.510 3.586 -0.076 RESID 476 (I): C 177.940 177.940 177.304 0.636 RESID 476 (I): CA 64.420 64.420 65.497 -1.077 RESID 476 (I): CB 37.010 37.010 37.971 -0.961 RESID 476 (I): H 7.800 7.800 7.844 -0.044 RESID 477 (Q): N 118.010 118.010 118.764 -0.754 RESID 477 (Q): HA 3.880 3.880 3.841 0.039 RESID 477 (Q): C 178.710 178.710 178.426 0.284 RESID 477 (Q): CA 58.880 58.880 59.292 -0.412 RESID 477 (Q): CB 28.310 28.310 28.518 -0.208 RESID 477 (Q): H 7.740 7.740 8.317 -0.577 RESID 478 (K): N 118.840 118.840 120.217 -1.377 RESID 478 (K): HA 3.850 3.850 4.158 -0.308 RESID 478 (K): C 177.450 177.450 178.811 -1.361 RESID 478 (K): CA 58.390 58.390 58.121 0.269 RESID 478 (K): CB 32.270 32.270 32.186 0.084 RESID 478 (K): H 7.770 7.770 7.477 0.293 RESID 479 (L): N 116.700 116.700 119.643 -2.943 RESID 479 (L): HA 4.460 4.460 3.913 0.547 RESID 479 (L): C 175.930 175.930 178.817 -2.887 RESID 479 (L): CA 58.590 58.590 58.135 0.455 RESID 479 (L): CB 39.390 39.390 41.803 -2.413 RESID 479 (L): H 7.440 7.440 8.216 -0.776 RESID 480 (L): C 173.840 173.840 178.765 -4.925 RESID 480 (L): CA 61.390 61.390 57.142 4.248 RESID 480 (L): CB 38.440 38.440 42.372 -3.932 RESID 481 (N): N 122.370 122.370 114.927 7.443 RESID 481 (N): C 177.050 177.050 175.170 1.880 RESID 481 (N): CA 53.190 53.190 55.792 -2.602 RESID 481 (N): CB 38.700 38.700 37.945 0.755 RESID 481 (N): H 8.470 8.470 7.946 0.524 RESID 485 (N): HA 4.670 4.670 4.495 0.175 RESID 485 (N): CA 53.440 53.440 53.759 -0.319 RESID 485 (N): CB 38.640 38.640 38.939 -0.299 RESID 486 (K): N 120.240 120.240 120.080 0.160 RESID 486 (K): HA 4.260 4.260 4.407 -0.147 RESID 486 (K): C 176.130 176.130 176.366 -0.236 RESID 486 (K): CA 56.120 56.120 55.675 0.445 RESID 486 (K): CB 29.270 29.270 33.460 -4.190 RESID 486 (K): H 8.170 8.170 8.287 -0.117 RESID 487 (L): N 121.280 121.280 120.568 0.712 RESID 487 (L): HA 4.050 4.050 4.318 -0.268 RESID 487 (L): C 176.060 176.060 176.510 -0.450 RESID 487 (L): CA 61.460 61.460 55.484 5.976 RESID 487 (L): CB 38.500 38.500 42.250 -3.750 RESID 487 (L): H 8.040 8.040 8.414 -0.374 RESID 488 (Q): N 123.190 123.190 119.791 3.399 RESID 488 (Q): HA 5.170 5.170 4.728 0.442 RESID 488 (Q): C 172.170 172.170 174.122 -1.952 RESID 488 (Q): CA 54.070 54.070 54.580 -0.510 RESID 488 (Q): CB 33.270 33.270 32.628 0.642 RESID 488 (Q): H 8.110 8.110 8.137 -0.027 RESID 489 (I): N 116.500 116.500 122.588 -6.088 RESID 489 (I): HA 4.470 4.470 4.498 -0.028 RESID 489 (I): C 171.910 171.910 173.471 -1.561 RESID 489 (I): CA 59.580 59.580 59.942 -0.362 RESID 489 (I): CB 42.660 42.660 42.698 -0.038 RESID 489 (I): H 8.620 8.620 8.915 -0.295 RESID 490 (E): N 128.900 128.900 128.576 0.324 RESID 490 (E): HA 4.900 4.900 5.033 -0.133 RESID 490 (E): C 175.760 175.760 175.282 0.478 RESID 490 (E): CA 55.220 55.220 55.239 -0.019 RESID 490 (E): CB 30.780 30.780 30.409 0.371 RESID 490 (E): H 8.470 8.470 8.546 -0.076 RESID 491 (I): N 126.060 126.060 121.676 4.384 RESID 491 (I): HA 4.010 4.010 4.501 -0.491 RESID 491 (I): C 174.900 174.900 175.790 -0.890 RESID 491 (I): CA 60.960 60.960 59.699 1.262 RESID 491 (I): CB 40.680 40.680 40.539 0.141 RESID 491 (I): H 8.800 8.800 8.961 -0.161 RESID 492 (R): N 126.620 126.620 128.214 -1.594 RESID 492 (R): HA 3.740 3.740 3.978 -0.238 RESID 492 (R): C 176.470 176.470 175.460 1.010 RESID 492 (R): CA 57.100 57.100 56.944 0.156 RESID 492 (R): CB 29.100 29.100 28.063 1.037 RESID 492 (R): H 9.060 9.060 9.162 -0.102 RESID 493 (G): N 103.390 103.390 104.085 -0.695 RESID 493 (G): C 173.460 173.460 173.405 0.055 RESID 493 (G): CA 45.620 45.620 45.341 0.279 RESID 493 (G): H 8.620 8.620 8.564 0.056 RESID 494 (Q): N 120.430 120.430 117.941 2.489 RESID 494 (Q): HA 4.580 4.580 4.591 -0.011 RESID 494 (Q): C 174.240 174.240 174.540 -0.300 RESID 494 (Q): CA 53.390 53.390 53.871 -0.481 RESID 494 (Q): CB 31.020 31.020 32.088 -1.068 RESID 494 (Q): H 7.890 7.890 7.638 0.252 RESID 495 (I): N 124.090 124.090 122.832 1.258 RESID 495 (I): HA 3.940 3.940 4.000 -0.060 RESID 495 (I): C 176.390 176.390 175.973 0.417 RESID 495 (I): CA 61.260 61.260 61.817 -0.557 RESID 495 (I): CB 36.420 36.420 37.981 -1.561 RESID 495 (I): H 8.620 8.620 8.336 0.284 RESID 496 (C): N 129.840 129.840 127.252 2.588 RESID 496 (C): HA 4.580 4.580 4.757 -0.177 RESID 496 (C): C 173.630 173.630 173.048 0.582 RESID 496 (C): CA 58.170 58.170 56.427 1.743 RESID 496 (C): CB 28.580 28.580 31.811 -3.231 RESID 496 (C): H 9.150 9.150 9.227 -0.077 RESID 497 (D): N 122.830 122.830 121.752 1.078 RESID 497 (D): HA 4.770 4.770 4.847 -0.077 RESID 497 (D): C 173.690 173.690 174.511 -0.821 RESID 497 (D): CA 55.620 55.620 54.946 0.674 RESID 497 (D): CB 42.460 42.460 43.057 -0.597 RESID 497 (D): H 7.520 7.520 8.315 -0.795 RESID 498 (V): N 118.890 118.890 122.928 -4.038 RESID 498 (V): HA 4.680 4.680 4.755 -0.075 RESID 498 (V): C 174.020 174.020 174.138 -0.118 RESID 498 (V): CA 60.520 60.520 59.829 0.691 RESID 498 (V): CB 33.660 33.660 35.392 -1.732 RESID 498 (V): H 7.550 7.550 7.742 -0.192 RESID 499 (I): N 127.760 127.760 127.252 0.508 RESID 499 (I): HA 4.300 4.300 4.471 -0.171 RESID 499 (I): C 175.520 175.520 175.334 0.186 RESID 499 (I): CA 59.640 59.640 60.195 -0.555 RESID 499 (I): CB 39.230 39.230 39.837 -0.607 RESID 499 (I): H 9.460 9.460 9.175 0.285 RESID 500 (S): N 119.210 119.210 120.938 -1.728 RESID 500 (S): HA 4.570 4.570 4.476 0.094 RESID 500 (S): C 173.560 173.560 173.860 -0.300 RESID 500 (S): CA 58.390 58.390 58.208 0.182 RESID 500 (S): CB 64.520 64.520 63.203 1.317 RESID 500 (S): H 8.700 8.700 8.816 -0.116 RESID 501 (T): N 117.710 117.710 115.533 2.177 RESID 501 (T): HA 4.470 4.470 4.457 0.013 RESID 501 (T): C 173.060 173.060 172.576 0.484 RESID 501 (T): CA 60.270 60.270 61.550 -1.280 RESID 501 (T): CB 69.370 69.370 70.371 -1.001 RESID 501 (T): H 7.330 7.330 7.668 -0.338 RESID 502 (I): N 127.790 127.790 126.161 1.629 RESID 502 (I): HA 4.300 4.300 4.467 -0.167 RESID 502 (I): C 173.920 173.920 174.332 -0.412 RESID 502 (I): CA 56.710 56.710 57.019 -0.309 RESID 502 (I): CB 37.410 37.410 40.056 -2.646 RESID 502 (I): H 8.460 8.460 8.458 0.002 RESID 503 (P): HA 4.540 4.540 4.541 -0.001 RESID 503 (P): C 177.110 177.110 177.769 -0.659 RESID 503 (P): CA 63.140 63.140 62.214 0.926 RESID 503 (P): CB 33.060 33.060 32.620 0.440 RESID 504 (E): N 123.010 123.010 121.592 1.418 RESID 504 (E): HA 4.090 4.090 3.853 0.237 RESID 504 (E): C 178.540 178.540 178.344 0.196 RESID 504 (E): CA 60.270 60.270 60.433 -0.163 RESID 504 (E): CB 29.990 29.990 29.399 0.591 RESID 504 (E): H 8.820 8.820 8.901 -0.081 RESID 505 (D): N 117.450 117.450 118.295 -0.845 RESID 505 (D): HA 4.310 4.310 4.347 -0.037 RESID 505 (D): C 177.890 177.890 179.145 -1.255 RESID 505 (D): CA 57.100 57.100 57.668 -0.568 RESID 505 (D): CB 39.390 39.390 40.248 -0.859 RESID 505 (D): H 8.920 8.920 8.688 0.232 RESID 506 (E): N 121.960 121.960 118.712 3.248 RESID 506 (E): HA 4.040 4.040 4.204 -0.164 RESID 506 (E): C 178.590 178.590 178.623 -0.033 RESID 506 (E): CA 59.080 59.080 59.125 -0.045 RESID 506 (E): CB 29.690 29.690 29.723 -0.033 RESID 506 (E): H 7.140 7.140 7.583 -0.443 RESID 507 (E): N 120.960 120.960 121.479 -0.519 RESID 507 (E): HA 3.770 3.770 4.074 -0.304 RESID 507 (E): C 177.900 177.900 178.798 -0.898 RESID 507 (E): CA 60.370 60.370 60.218 0.152 RESID 507 (E): CB 29.990 29.990 29.629 0.361 RESID 507 (E): H 8.480 8.480 8.715 -0.235 RESID 508 (K): N 118.640 118.640 118.030 0.610 RESID 508 (K): HA 4.080 4.080 4.017 0.063 RESID 508 (K): C 179.300 179.300 179.335 -0.035 RESID 508 (K): CA 60.170 60.170 59.435 0.735 RESID 508 (K): CB 32.170 32.170 31.714 0.456 RESID 508 (K): H 8.300 8.300 8.579 -0.279 RESID 509 (N): N 117.400 117.400 119.103 -1.703 RESID 509 (N): HA 4.530 4.530 4.487 0.043 RESID 509 (N): C 177.830 177.830 177.867 -0.037 RESID 509 (N): CA 55.820 55.820 56.146 -0.326 RESID 509 (N): CB 37.810 37.810 38.892 -1.082 RESID 509 (N): H 8.100 8.100 7.727 0.373 RESID 510 (Y): N 122.870 122.870 122.071 0.799 RESID 510 (Y): HA 4.080 4.080 4.321 -0.241 RESID 510 (Y): C 177.060 177.060 177.438 -0.378 RESID 510 (Y): CA 62.250 62.250 62.008 0.242 RESID 510 (Y): CB 37.610 37.610 38.477 -0.867 RESID 510 (Y): H 8.530 8.530 8.646 -0.116 RESID 511 (W): N 118.790 118.790 119.760 -0.970 RESID 511 (W): HA 4.130 4.130 3.961 0.169 RESID 511 (W): C 178.810 178.810 178.818 -0.008 RESID 511 (W): CA 60.960 60.960 62.679 -1.719 RESID 511 (W): CB 28.760 28.760 29.448 -0.688 RESID 511 (W): H 8.400 8.400 9.133 -0.733 RESID 512 (N): N 118.220 118.220 117.202 1.018 RESID 512 (N): HA 4.510 4.510 4.413 0.097 RESID 512 (N): C 176.820 176.820 177.678 -0.858 RESID 512 (N): CA 56.040 56.040 56.251 -0.211 RESID 512 (N): CB 38.300 38.300 38.819 -0.519 RESID 512 (N): H 8.200 8.200 8.214 -0.014 RESID 513 (Y): N 121.380 121.380 121.415 -0.035 RESID 513 (Y): HA 4.120 4.120 4.121 -0.001 RESID 513 (Y): C 177.060 177.060 177.674 -0.614 RESID 513 (Y): CA 60.800 60.800 61.084 -0.284 RESID 513 (Y): CB 37.610 37.610 38.252 -0.642 RESID 513 (Y): H 7.740 7.740 8.187 -0.447 RESID 514 (I): N 116.890 116.890 115.704 1.186 RESID 514 (I): HA 3.140 3.140 3.049 0.091 RESID 514 (I): C 178.210 178.210 177.938 0.272 RESID 514 (I): CA 62.740 62.740 64.457 -1.717 RESID 514 (I): CB 36.580 36.580 36.510 0.070 RESID 514 (I): H 7.750 7.750 8.501 -0.751 RESID 515 (K): N 118.990 118.990 119.666 -0.676 RESID 515 (K): HA 3.830 3.830 3.979 -0.149 RESID 515 (K): C 177.480 177.480 178.834 -1.354 RESID 515 (K): CA 58.380 58.380 58.802 -0.422 RESID 515 (K): CB 32.270 32.270 32.392 -0.122 RESID 515 (K): H 7.720 7.720 8.039 -0.319 RESID 516 (F): N 116.320 116.320 120.285 -3.965 RESID 516 (F): HA 4.410 4.410 4.368 0.042 RESID 516 (F): C 175.710 175.710 176.694 -0.984 RESID 516 (F): CA 58.450 58.450 60.444 -1.994 RESID 516 (F): CB 39.290 39.290 40.340 -1.050 RESID 516 (F): H 7.370 7.370 8.081 -0.711 RESID 517 (K): N 121.590 121.590 117.998 3.592 RESID 517 (K): HA 3.990 3.990 4.073 -0.083 RESID 517 (K): C 176.030 176.030 177.477 -1.447 RESID 517 (K): CA 56.410 56.410 58.338 -1.928 RESID 517 (K): CB 32.120 32.120 32.823 -0.703 RESID 517 (K): H 7.470 7.470 8.313 -0.843 RESID 518 (K): N 122.980 122.980 119.421 3.559 RESID 518 (K): HA 4.160 4.160 4.177 -0.017 RESID 518 (K): C 175.510 175.510 175.985 -0.475 RESID 518 (K): CA 56.210 56.210 56.255 -0.045 RESID 518 (K): CB 32.760 32.760 34.004 -1.244 RESID 518 (K): H 8.160 8.160 8.018 0.142 N HA C CA CB H RESID 370 (S): -0.220 -0.368 -0.709 0.834 -1.821 0.001 RESID 371 (I): 1.486 0.130 0.026 -0.990 0.765 -0.357 RESID 372 (D): 4.298 -0.151 1.038 1.102 -0.760 0.337 RESID 373 (V): 1.077 -0.249 0.078 0.531 -1.731 -0.274 RESID 374 (E): -1.261 -0.535 0.182 0.478 -1.730 -0.205 RESID 375 (I): 4.470 -1.760 -0.752 1.853 -0.520 -0.184 RESID 376 (K): 4.458 -0.338 -0.947 -0.440 0.433 -2.451 RESID 377 (Q): 1.217 -0.199 -0.991 -1.748 1.012 -0.202 RESID 378 (N): -0.463 0.209 -3.514 -0.212 -0.295 0.866 RESID 379 (C): -6.582 0.406 0.711 1.633 4.335 0.147 RESID 380 (L): 0.128 0.193 3.595 0.904 -1.784 0.683 RESID 381 (I): -4.928 -0.020 -0.794 1.828 -0.404 0.545 RESID 382 (K): 0.102 0.580 0.159 -0.630 0.938 0.178 RESID 383 (I): 1.692 -0.342 1.743 0.782 -1.757 0.944 RESID 384 (I): -4.981 0.437 -1.228 1.052 0.382 -0.307 RESID 385 (N): -2.611 -0.098 0.922 0.095 -0.660 -0.546 RESID 386 (I): 0.855 0.017 2.384 1.669 -0.749 1.458 RESID 387 (P): ----- -0.300 2.158 1.157 -1.178 ----- RESID 388 (Q): 3.328 0.203 -1.245 0.438 -0.699 0.337 RESID 389 (G): -0.959 ----- 0.158 -0.992 ----- 0.359 RESID 390 (T): -0.538 -0.060 1.299 0.186 -1.025 -0.468 RESID 391 (L): 6.636 0.497 0.476 2.855 0.277 1.396 RESID 392 (K): 4.430 -0.353 0.476 1.924 0.106 1.784 RESID 393 (A): -5.574 -0.042 1.016 -0.233 0.298 0.286 RESID 394 (E): -2.499 -0.132 0.068 0.234 1.020 -0.433 RESID 395 (V): 1.598 -0.335 -1.088 -0.110 -0.323 0.069 RESID 396 (V): -2.698 -0.325 -1.033 0.045 0.100 -0.135 RESID 397 (L): -2.431 -0.073 -0.345 0.594 1.312 -0.696 RESID 398 (A): -3.052 0.062 0.344 -0.302 0.074 -0.948 RESID 399 (V): 0.413 -0.584 0.951 -0.359 0.102 0.114 RESID 400 (R): 4.474 0.243 0.132 1.169 0.580 0.366 RESID 401 (H): -2.782 0.157 -0.344 -0.541 0.532 -0.865 RESID 402 (L): -3.721 -0.244 -0.128 -0.243 -2.440 0.327 RESID 403 (G): -1.189 ----- 0.311 0.404 ----- -1.204 RESID 404 (Y): 0.208 0.121 3.148 -0.510 -1.356 0.343 RESID 405 (E): 3.885 -0.077 1.006 1.744 -0.235 0.809 RESID 406 (F): -4.588 0.150 -1.686 0.626 0.448 0.487 RESID 407 (Y): -1.453 -0.088 -1.102 -2.595 3.097 0.324 RESID 408 (C): ----- 0.438 -0.744 -0.687 -1.530 ----- RESID 409 (D): 5.828 0.165 -0.898 0.297 -0.424 -0.148 RESID 410 (Y): 0.614 -0.015 -1.172 0.792 3.312 -0.162 RESID 411 (I): 7.860 -0.320 -1.008 0.876 -4.056 0.032 RESID 412 (D): 0.164 -0.059 0.800 -0.961 0.573 -0.504 RESID 413 (E): -2.989 -0.099 0.120 1.077 -0.512 -0.133 RESID 414 (N): -0.390 0.175 0.024 -0.580 0.269 0.008 RESID 415 (S): 0.895 0.022 0.636 0.970 -0.651 0.065 RESID 416 (N): 0.035 -0.227 3.453 0.896 -0.682 -0.010 RESID 417 (Q): -0.663 ----- 1.227 -0.205 1.768 -0.915 RESID 418 (I): -1.827 ----- 1.965 2.178 -2.558 -0.679 RESID 419 (N): -3.053 0.064 0.846 -0.949 0.076 -0.113 RESID 444 (L): -0.642 -0.118 1.052 -0.018 -0.237 -0.279 RESID 445 (I): -3.382 -0.319 2.312 0.551 -1.712 -0.213 RESID 446 (Q): -3.337 -0.429 0.688 0.722 -2.449 0.179 RESID 447 (Q): 0.778 0.733 -1.442 -3.142 1.159 -0.456 RESID 448 (D): 1.302 -0.018 -2.020 -1.793 0.509 -0.129 RESID 449 (Q): 1.378 -0.342 0.140 1.237 0.588 0.028 RESID 450 (H): -0.473 -0.469 -1.165 -0.524 -0.444 0.432 RESID 451 (P): ----- -0.012 0.787 0.102 -0.356 ----- RESID 452 (Q): -2.466 0.170 0.560 -0.551 0.970 0.396 RESID 453 (L): 3.986 -0.694 0.326 1.394 -0.236 0.065 RESID 454 (N): -5.294 -0.119 0.108 0.557 -0.104 -0.120 RESID 455 (D): -2.734 -0.095 0.031 -0.792 -0.173 -1.042 RESID 456 (L): -0.577 -0.259 -0.111 2.252 3.220 -0.620 RESID 457 (L): -2.225 0.132 -1.378 -2.421 1.144 0.339 RESID 458 (K): -1.935 -0.150 -0.081 -1.923 -0.166 -0.944 RESID 459 (E): -1.203 -0.252 2.675 0.282 -0.080 -0.508 RESID 460 (G): 3.598 ----- 0.358 0.922 ----- 0.485 RESID 461 (Q): -1.752 0.919 1.015 -1.103 -0.966 0.055 RESID 462 (A): -0.027 0.677 0.210 -0.529 1.511 0.780 RESID 463 (M): 0.436 -0.255 -0.408 0.233 -1.025 -0.108 RESID 464 (I): 4.479 0.265 0.760 -1.999 -4.605 0.670 RESID 465 (R): -3.243 -0.444 0.850 0.225 0.361 -0.279 RESID 466 (F): 2.424 -0.084 -0.852 1.757 -0.478 -0.152 RESID 467 (Q): 0.021 -0.144 1.013 0.572 0.352 1.219 RESID 468 (N): -7.639 -0.202 0.367 0.122 -2.236 -0.411 RESID 469 (S): -2.809 0.107 1.033 -2.077 -0.264 0.181 RESID 470 (D): 1.287 0.055 0.514 -0.792 0.307 -0.617 RESID 471 (E): -1.095 -0.185 -1.709 0.442 -0.366 -0.184 RESID 472 (Q): 1.068 2.103 -0.646 2.503 -0.380 0.037 RESID 473 (R): -1.894 -0.204 1.496 0.369 -0.141 -0.184 RESID 474 (L): 1.004 -0.102 0.181 -0.882 -1.126 -0.577 RESID 475 (A): 3.034 -0.390 0.345 0.619 0.362 0.008 RESID 476 (I): -4.951 -0.076 0.636 -1.077 -0.961 -0.044 RESID 477 (Q): -0.754 0.039 0.284 -0.412 -0.208 -0.577 RESID 478 (K): -1.377 -0.308 -1.361 0.269 0.084 0.293 RESID 479 (L): -2.943 0.547 -2.887 0.455 -2.413 -0.776 RESID 480 (L): ----- ----- -4.925 4.248 -3.932 ----- RESID 481 (N): 7.443 ----- 1.880 -2.602 0.755 0.524 RESID 485 (N): ----- 0.175 ----- -0.319 -0.299 ----- RESID 486 (K): 0.160 -0.147 -0.236 0.445 -4.190 -0.117 RESID 487 (L): 0.712 -0.268 -0.450 5.976 -3.750 -0.374 RESID 488 (Q): 3.399 0.442 -1.952 -0.510 0.642 -0.027 RESID 489 (I): -6.088 -0.028 -1.561 -0.362 -0.038 -0.295 RESID 490 (E): 0.324 -0.133 0.478 -0.019 0.371 -0.076 RESID 491 (I): 4.384 -0.491 -0.890 1.262 0.141 -0.161 RESID 492 (R): -1.594 -0.238 1.010 0.156 1.037 -0.102 RESID 493 (G): -0.695 ----- 0.055 0.279 ----- 0.056 RESID 494 (Q): 2.489 -0.011 -0.300 -0.481 -1.068 0.252 RESID 495 (I): 1.258 -0.060 0.417 -0.557 -1.561 0.284 RESID 496 (C): 2.588 -0.177 0.582 1.743 -3.231 -0.077 RESID 497 (D): 1.078 -0.077 -0.821 0.674 -0.597 -0.795 RESID 498 (V): -4.038 -0.075 -0.118 0.691 -1.732 -0.192 RESID 499 (I): 0.508 -0.171 0.186 -0.555 -0.607 0.285 RESID 500 (S): -1.728 0.094 -0.300 0.182 1.317 -0.116 RESID 501 (T): 2.177 0.013 0.484 -1.280 -1.001 -0.338 RESID 502 (I): 1.629 -0.167 -0.412 -0.309 -2.646 0.002 RESID 503 (P): ----- -0.001 -0.659 0.926 0.440 ----- RESID 504 (E): 1.418 0.237 0.196 -0.163 0.591 -0.081 RESID 505 (D): -0.845 -0.037 -1.255 -0.568 -0.859 0.232 RESID 506 (E): 3.248 -0.164 -0.033 -0.045 -0.033 -0.443 RESID 507 (E): -0.519 -0.304 -0.898 0.152 0.361 -0.235 RESID 508 (K): 0.610 0.063 -0.035 0.735 0.456 -0.279 RESID 509 (N): -1.703 0.043 -0.037 -0.326 -1.082 0.373 RESID 510 (Y): 0.799 -0.241 -0.378 0.242 -0.867 -0.116 RESID 511 (W): -0.970 0.169 -0.008 -1.719 -0.688 -0.733 RESID 512 (N): 1.018 0.097 -0.858 -0.211 -0.519 -0.014 RESID 513 (Y): -0.035 -0.001 -0.614 -0.284 -0.642 -0.447 RESID 514 (I): 1.186 0.091 0.272 -1.717 0.070 -0.751 RESID 515 (K): -0.676 -0.149 -1.354 -0.422 -0.122 -0.319 RESID 516 (F): -3.965 0.042 -0.984 -1.994 -1.050 -0.711 RESID 517 (K): 3.592 -0.083 -1.447 -1.928 -0.703 -0.843 RESID 518 (K): 3.559 -0.017 -0.475 -0.045 -1.244 0.142 DATA CS_STAT_INFO N RMS: 2.935 ppm Count: 117 Average Difference: 0.065 +/- 2.946 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 123 Average Difference: 0.036 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.243 ppm Count: 122 Average Difference: -0.010 +/- 1.248 ppm DATA CS_STAT_INFO CA RMS: 1.289 ppm Count: 123 Average Difference: -0.119 +/- 1.288 ppm DATA CS_STAT_INFO CB RMS: 1.458 ppm Count: 119 Average Difference: 0.379 +/- 1.414 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 117 Average Difference: 0.070 +/- 0.561 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 369 (V): N 121.230 121.230 120.426 0.804 RESID 369 (V): HA 4.100 4.100 4.425 -0.325 RESID 369 (V): C 175.940 175.940 174.650 1.290 RESID 369 (V): CA 62.050 62.050 62.192 -0.142 RESID 369 (V): CB 32.770 32.770 33.133 -0.363 RESID 369 (V): H 8.090 8.090 7.941 0.149 RESID 370 (S): N 119.420 119.420 119.001 0.419 RESID 370 (S): HA 4.410 4.410 4.813 -0.403 RESID 370 (S): C 174.320 174.320 174.621 -0.301 RESID 370 (S): CA 58.120 58.120 57.442 0.678 RESID 370 (S): CB 63.670 63.670 64.877 -1.207 RESID 370 (S): H 8.280 8.280 8.384 -0.104 RESID 371 (I): N 122.200 122.200 120.737 1.463 RESID 371 (I): HA 4.110 4.110 4.024 0.086 RESID 371 (I): C 175.560 175.560 175.706 -0.146 RESID 371 (I): CA 61.090 61.090 62.113 -1.023 RESID 371 (I): CB 38.990 38.990 38.359 0.631 RESID 371 (I): H 8.080 8.080 8.476 -0.396 RESID 372 (D): N 124.040 124.040 119.556 4.484 RESID 372 (D): HA 4.550 4.550 4.828 -0.278 RESID 372 (D): C 175.960 175.960 174.452 1.508 RESID 372 (D): CA 54.390 54.390 53.224 1.166 RESID 372 (D): CB 41.190 41.190 42.186 -0.996 RESID 372 (D): H 8.250 8.250 7.964 0.286 RESID 373 (V): N 119.830 119.830 119.795 0.035 RESID 373 (V): HA 4.030 4.030 4.235 -0.205 RESID 373 (V): C 175.230 175.230 174.807 0.423 RESID 373 (V): CA 61.950 61.950 61.144 0.806 RESID 373 (V): CB 32.870 32.870 33.920 -1.050 RESID 373 (V): H 7.930 7.930 8.204 -0.274 RESID 374 (E): N 124.720 124.720 124.930 -0.210 RESID 374 (E): HA 4.120 4.120 4.783 -0.663 RESID 374 (E): C 175.510 175.510 175.003 0.507 RESID 374 (E): CA 55.920 55.920 55.405 0.515 RESID 374 (E): CB 30.380 30.380 31.392 -1.012 RESID 374 (E): H 8.190 8.190 8.462 -0.272 RESID 375 (I): N 122.280 122.280 117.991 4.289 RESID 375 (I): HA 2.690 2.690 4.327 -1.637 RESID 375 (I): C 175.380 175.380 175.675 -0.295 RESID 375 (I): CA 61.380 61.380 59.357 2.023 RESID 375 (I): CB 38.320 38.320 38.674 -0.354 RESID 375 (I): H 7.850 7.850 8.147 -0.297 RESID 376 (K): N 125.620 125.620 121.615 4.005 RESID 376 (K): HA 4.250 4.250 4.446 -0.196 RESID 376 (K): C 175.520 175.520 176.490 -0.970 RESID 376 (K): CA 54.580 54.580 55.979 -1.399 RESID 376 (K): CB 33.640 33.640 33.179 0.461 RESID 376 (K): H 6.030 6.030 8.267 -2.237 RESID 377 (Q): N 122.160 122.160 119.662 2.498 RESID 377 (Q): HA 4.220 4.220 4.289 -0.069 RESID 377 (Q): C 176.290 176.290 176.941 -0.651 RESID 377 (Q): CA 56.500 56.500 57.105 -0.605 RESID 377 (Q): CB 30.100 30.100 29.965 0.135 RESID 377 (Q): H 8.370 8.370 8.544 -0.174 RESID 378 (N): N 117.500 117.500 118.683 -1.183 RESID 378 (N): HA 4.690 4.690 4.366 0.324 RESID 378 (N): C 173.390 173.390 176.842 -3.452 RESID 378 (N): CA 54.870 54.870 55.432 -0.562 RESID 378 (N): CB 37.650 37.650 37.777 -0.127 RESID 378 (N): H 9.420 9.420 8.406 1.014 RESID 379 (C): N 109.370 109.370 115.448 -6.078 RESID 379 (C): HA 4.620 4.620 4.162 0.458 RESID 379 (C): C 174.190 174.190 173.651 0.539 RESID 379 (C): CA 59.940 59.940 59.333 0.607 RESID 379 (C): CB 29.520 29.520 25.916 3.604 RESID 379 (C): H 8.360 8.360 8.233 0.127 RESID 380 (L): N 119.790 119.790 120.342 -0.552 RESID 380 (L): HA 5.800 5.800 5.476 0.324 RESID 380 (L): C 179.190 179.190 175.448 3.742 RESID 380 (L): CA 54.200 54.200 53.339 0.861 RESID 380 (L): CB 44.350 44.350 45.946 -1.596 RESID 380 (L): H 8.300 8.300 7.734 0.566 RESID 381 (I): N 111.700 111.700 117.360 -5.660 RESID 381 (I): HA 4.610 4.610 4.537 0.073 RESID 381 (I): C 172.220 172.220 172.940 -0.720 RESID 381 (I): CA 61.380 61.380 59.729 1.651 RESID 381 (I): CB 41.670 41.670 42.070 -0.400 RESID 381 (I): H 8.670 8.670 8.137 0.533 RESID 382 (K): N 122.500 122.500 122.465 0.035 RESID 382 (K): HA 5.410 5.410 5.039 0.371 RESID 382 (K): C 174.550 174.550 174.336 0.214 RESID 382 (K): CA 54.200 54.200 54.578 -0.378 RESID 382 (K): CB 37.460 37.460 36.704 0.756 RESID 382 (K): H 8.570 8.570 8.365 0.205 RESID 383 (I): N 126.610 126.610 124.245 2.365 RESID 383 (I): HA 4.740 4.740 5.062 -0.322 RESID 383 (I): C 175.430 175.430 173.607 1.823 RESID 383 (I): CA 60.130 60.130 59.332 0.798 RESID 383 (I): CB 40.330 40.330 42.131 -1.801 RESID 383 (I): H 9.150 9.150 8.413 0.737 RESID 384 (I): N 118.160 118.160 121.984 -3.824 RESID 384 (I): HA 5.250 5.250 5.116 0.134 RESID 384 (I): C 174.190 174.190 175.689 -1.499 RESID 384 (I): CA 59.940 59.940 58.643 1.297 RESID 384 (I): CB 41.380 41.380 41.180 0.200 RESID 384 (I): H 8.680 8.680 8.684 -0.004 RESID 385 (N): N 113.020 113.020 115.520 -2.500 RESID 385 (N): HA 4.300 4.300 4.412 -0.112 RESID 385 (N): C 175.050 175.050 173.879 1.171 RESID 385 (N): CA 54.200 54.200 54.027 0.173 RESID 385 (N): CB 36.700 36.700 37.435 -0.735 RESID 385 (N): H 8.210 8.210 8.765 -0.555 RESID 386 (I): N 122.070 122.070 120.985 1.085 RESID 386 (I): HA 4.190 4.190 4.171 0.019 RESID 386 (I): C 176.090 176.090 174.208 1.882 RESID 386 (I): CA 60.610 60.610 59.176 1.434 RESID 386 (I): CB 38.710 38.710 39.144 -0.434 RESID 386 (I): H 9.080 9.080 7.455 1.625 RESID 387 (P): HA 4.240 4.240 4.471 -0.231 RESID 387 (P): C 177.890 177.890 175.940 1.950 RESID 387 (P): CA 63.040 63.040 62.254 0.786 RESID 387 (P): CB 31.800 31.800 32.575 -0.775 RESID 388 (Q): N 125.840 125.840 123.259 2.581 RESID 388 (Q): HA 4.170 4.170 3.941 0.229 RESID 388 (Q): C 176.820 176.820 178.068 -1.248 RESID 388 (Q): CA 57.640 57.640 57.433 0.207 RESID 388 (Q): CB 28.370 28.370 29.306 -0.936 RESID 388 (Q): H 8.820 8.820 8.419 0.401 RESID 389 (G): N 114.500 114.500 115.439 -0.939 RESID 389 (G): C 174.670 174.670 174.440 0.230 RESID 389 (G): CA 44.730 44.730 45.806 -1.076 RESID 389 (G): H 9.260 9.260 8.881 0.379 RESID 390 (T): N 117.920 117.920 118.622 -0.702 RESID 390 (T): HA 3.920 3.920 3.901 0.019 RESID 390 (T): C 175.380 175.380 174.158 1.222 RESID 390 (T): CA 64.340 64.340 64.120 0.220 RESID 390 (T): CB 68.170 68.170 69.237 -1.067 RESID 390 (T): H 7.470 7.470 7.934 -0.464 RESID 391 (L): N 131.720 131.720 124.720 7.000 RESID 391 (L): HA 4.740 4.740 4.246 0.494 RESID 391 (L): C 179.070 179.070 178.017 1.053 RESID 391 (L): CA 54.390 54.390 53.327 1.063 RESID 391 (L): CB 42.440 42.440 43.005 -0.565 RESID 391 (L): H 9.400 9.400 7.760 1.640 RESID 392 (K): N 125.440 125.440 122.405 3.035 RESID 392 (K): HA 3.480 3.480 3.907 -0.427 RESID 392 (K): C 178.260 178.260 177.760 0.500 RESID 392 (K): CA 61.180 61.180 59.134 2.046 RESID 392 (K): CB 31.820 31.820 31.881 -0.061 RESID 392 (K): H 9.920 9.920 8.681 1.239 RESID 393 (A): N 117.000 117.000 122.448 -5.448 RESID 393 (A): HA 3.950 3.950 4.030 -0.080 RESID 393 (A): C 180.330 180.330 179.336 0.994 RESID 393 (A): CA 55.160 55.160 55.344 -0.184 RESID 393 (A): CB 18.620 18.620 18.246 0.374 RESID 393 (A): H 8.710 8.710 8.387 0.323 RESID 394 (E): N 115.330 115.330 117.936 -2.606 RESID 394 (E): HA 3.950 3.950 4.096 -0.146 RESID 394 (E): C 179.170 179.170 179.131 0.039 RESID 394 (E): CA 58.790 58.790 58.608 0.182 RESID 394 (E): CB 29.900 29.900 28.906 0.994 RESID 394 (E): H 7.400 7.400 7.888 -0.488 RESID 395 (V): N 121.910 121.910 120.234 1.676 RESID 395 (V): HA 3.260 3.260 3.708 -0.448 RESID 395 (V): C 177.000 177.000 178.137 -1.137 RESID 395 (V): CA 66.450 66.450 66.486 -0.036 RESID 395 (V): CB 31.240 31.240 31.636 -0.396 RESID 395 (V): H 7.160 7.160 7.227 -0.067 RESID 396 (V): N 117.390 117.390 120.183 -2.793 RESID 396 (V): HA 3.450 3.450 3.797 -0.347 RESID 396 (V): C 177.000 177.000 178.082 -1.082 RESID 396 (V): CA 66.830 66.830 66.748 0.082 RESID 396 (V): CB 31.910 31.910 31.848 0.062 RESID 396 (V): H 8.130 8.130 8.297 -0.167 RESID 397 (L): N 118.760 118.760 120.564 -1.804 RESID 397 (L): HA 3.850 3.850 3.959 -0.109 RESID 397 (L): C 178.230 178.230 178.754 -0.524 RESID 397 (L): CA 58.410 58.410 58.089 0.321 RESID 397 (L): CB 42.050 42.050 40.868 1.182 RESID 397 (L): H 7.840 7.840 8.627 -0.787 RESID 398 (A): N 118.670 118.670 121.463 -2.793 RESID 398 (A): HA 4.110 4.110 4.068 0.042 RESID 398 (A): C 179.970 179.970 179.612 0.358 RESID 398 (A): CA 54.780 54.780 54.934 -0.154 RESID 398 (A): CB 18.810 18.810 18.773 0.036 RESID 398 (A): H 7.060 7.060 7.876 -0.816 RESID 399 (V): N 117.170 117.170 115.708 1.462 RESID 399 (V): HA 3.380 3.380 3.953 -0.573 RESID 399 (V): C 179.020 179.020 178.690 0.330 RESID 399 (V): CA 64.910 64.910 65.522 -0.611 RESID 399 (V): CB 31.440 31.440 31.773 -0.333 RESID 399 (V): H 7.620 7.620 7.583 0.037 RESID 400 (R): N 124.050 124.050 121.372 2.678 RESID 400 (R): HA 4.220 4.220 3.997 0.223 RESID 400 (R): C 178.560 178.560 178.195 0.365 RESID 400 (R): CA 59.370 59.370 58.505 0.865 RESID 400 (R): CB 29.810 29.810 29.116 0.694 RESID 400 (R): H 8.900 8.900 8.855 0.045 RESID 401 (H): N 116.670 116.670 119.228 -2.558 RESID 401 (H): HA 4.390 4.390 4.219 0.171 RESID 401 (H): C 176.570 176.570 176.776 -0.206 RESID 401 (H): CA 58.440 58.440 58.780 -0.340 RESID 401 (H): CB 30.380 30.380 29.606 0.774 RESID 401 (H): H 7.310 7.310 8.053 -0.743 RESID 402 (L): N 115.950 115.950 119.671 -3.721 RESID 402 (L): HA 4.020 4.020 4.165 -0.145 RESID 402 (L): C 177.550 177.550 177.929 -0.379 RESID 402 (L): CA 56.500 56.500 56.995 -0.495 RESID 402 (L): CB 40.240 40.240 42.364 -2.124 RESID 402 (L): H 7.820 7.820 7.427 0.393 RESID 403 (G): N 101.040 101.040 101.781 -0.741 RESID 403 (G): C 173.610 173.610 173.121 0.489 RESID 403 (G): CA 45.590 45.590 45.125 0.465 RESID 403 (G): H 7.340 7.340 8.245 -0.905 RESID 404 (Y): N 119.000 119.000 118.875 0.125 RESID 404 (Y): HA 4.890 4.890 4.825 0.065 RESID 404 (Y): C 176.570 176.570 173.464 3.106 RESID 404 (Y): CA 57.070 57.070 57.226 -0.156 RESID 404 (Y): CB 41.190 41.190 42.407 -1.217 RESID 404 (Y): H 8.090 8.090 7.711 0.379 RESID 405 (E): N 124.770 124.770 121.794 2.976 RESID 405 (E): HA 4.190 4.190 4.176 0.014 RESID 405 (E): C 175.610 175.610 174.200 1.410 RESID 405 (E): CA 57.170 57.170 55.254 1.916 RESID 405 (E): CB 30.100 30.100 29.657 0.444 RESID 405 (E): H 9.620 9.620 8.726 0.894 RESID 406 (F): N 115.610 115.610 120.223 -4.613 RESID 406 (F): HA 5.060 5.060 4.638 0.422 RESID 406 (F): C 172.750 172.750 174.113 -1.363 RESID 406 (F): CA 55.920 55.920 55.246 0.674 RESID 406 (F): CB 40.620 40.620 39.985 0.635 RESID 406 (F): H 7.450 7.450 6.779 0.671 RESID 407 (Y): N 118.900 118.900 120.233 -1.333 RESID 407 (Y): HA 4.380 4.380 4.504 -0.124 RESID 407 (Y): C 174.700 174.700 175.865 -1.165 RESID 407 (Y): CA 56.500 56.500 58.741 -2.241 RESID 407 (Y): CB 40.810 40.810 37.649 3.161 RESID 407 (Y): H 8.730 8.730 7.983 0.747 RESID 408 (C): HA 5.350 5.350 4.940 0.410 RESID 408 (C): C 172.630 172.630 173.473 -0.843 RESID 408 (C): CA 56.430 56.430 56.878 -0.448 RESID 408 (C): CB 30.000 30.000 31.910 -1.909 RESID 409 (D): N 129.290 129.290 122.859 6.431 RESID 409 (D): HA 5.240 5.240 5.055 0.185 RESID 409 (D): C 173.840 173.840 174.420 -0.580 RESID 409 (D): CA 53.910 53.910 53.143 0.767 RESID 409 (D): CB 44.920 44.920 45.042 -0.122 RESID 409 (D): H 9.020 9.020 9.149 -0.129 RESID 410 (Y): N 122.830 122.830 121.948 0.882 RESID 410 (Y): HA 4.800 4.800 4.836 -0.036 RESID 410 (Y): C 172.800 172.800 173.848 -1.048 RESID 410 (Y): CA 57.170 57.170 57.511 -0.341 RESID 410 (Y): CB 42.630 42.630 39.940 2.690 RESID 410 (Y): H 8.500 8.500 8.630 -0.130 RESID 411 (I): N 128.910 128.910 125.860 3.050 RESID 411 (I): HA 3.860 3.860 3.992 -0.132 RESID 411 (I): C 173.280 173.280 174.431 -1.151 RESID 411 (I): CA 60.510 60.510 58.664 1.846 RESID 411 (I): CB 37.270 37.270 41.803 -4.533 RESID 411 (I): H 7.880 7.880 7.901 -0.021 RESID 412 (D): N 125.340 125.340 124.671 0.669 RESID 412 (D): HA 4.490 4.490 4.570 -0.080 RESID 412 (D): C 176.670 176.670 175.885 0.785 RESID 412 (D): CA 52.670 52.670 53.399 -0.729 RESID 412 (D): CB 42.240 42.240 41.533 0.707 RESID 412 (D): H 7.770 7.770 8.127 -0.357 RESID 413 (E): N 119.050 119.050 120.115 -1.065 RESID 413 (E): HA 4.180 4.180 4.198 -0.018 RESID 413 (E): C 176.590 176.590 176.415 0.175 RESID 413 (E): CA 57.360 57.360 56.464 0.896 RESID 413 (E): CB 30.000 30.000 30.177 -0.177 RESID 413 (E): H 8.430 8.430 8.562 -0.133 RESID 414 (N): N 118.870 118.870 122.038 -3.168 RESID 414 (N): HA 4.710 4.710 4.446 0.264 RESID 414 (N): C 176.010 176.010 175.315 0.695 RESID 414 (N): CA 53.820 53.820 53.644 0.176 RESID 414 (N): CB 39.090 39.090 38.349 0.741 RESID 414 (N): H 8.540 8.540 8.481 0.059 RESID 415 (S): N 116.160 116.160 117.957 -1.797 RESID 415 (S): HA 4.380 4.380 4.354 0.026 RESID 415 (S): C 174.540 174.540 173.880 0.660 RESID 415 (S): CA 59.370 59.370 57.901 1.469 RESID 415 (S): CB 63.580 63.580 64.278 -0.697 RESID 415 (S): H 8.100 8.100 8.027 0.073 RESID 416 (N): N 120.250 120.250 119.037 1.213 RESID 416 (N): HA 4.460 4.460 4.644 -0.184 RESID 416 (N): C 179.190 179.190 174.596 4.594 RESID 416 (N): CA 53.530 53.530 54.015 -0.485 RESID 416 (N): CB 38.510 38.510 39.317 -0.807 RESID 416 (N): H 8.290 8.290 8.640 -0.350 RESID 417 (Q): N 119.880 119.880 118.530 1.350 RESID 417 (Q): C 176.110 176.110 174.729 1.381 RESID 417 (Q): CA 55.920 55.920 55.109 0.811 RESID 417 (Q): CB 29.240 29.240 28.317 0.923 RESID 417 (Q): H 8.120 8.120 8.572 -0.452 RESID 418 (I): N 120.870 120.870 118.625 2.245 RESID 418 (I): C 176.090 176.090 173.378 2.712 RESID 418 (I): CA 61.660 61.660 59.802 1.858 RESID 418 (I): CB 38.510 38.510 41.111 -2.601 RESID 418 (I): H 7.990 7.990 8.985 -0.995 RESID 419 (N): N 122.310 122.310 119.154 3.156 RESID 419 (N): HA 4.700 4.700 4.960 -0.260 RESID 419 (N): C 175.480 175.480 174.617 0.863 RESID 419 (N): CA 53.150 53.150 51.866 1.284 RESID 419 (N): CB 38.710 38.710 40.104 -1.394 RESID 419 (N): H 8.420 8.420 8.221 0.199 RESID 444 (L): N 121.140 121.140 122.596 -1.456 RESID 444 (L): HA 4.260 4.260 4.395 -0.135 RESID 444 (L): C 177.220 177.220 176.186 1.034 RESID 444 (L): CA 55.540 55.540 55.740 -0.200 RESID 444 (L): CB 42.150 42.150 41.643 0.507 RESID 444 (L): H 7.910 7.910 8.118 -0.208 RESID 445 (I): N 120.760 120.760 123.238 -2.478 RESID 445 (I): HA 4.110 4.110 4.379 -0.269 RESID 445 (I): C 176.160 176.160 173.883 2.277 RESID 445 (I): CA 61.180 61.180 60.422 0.758 RESID 445 (I): CB 38.420 38.420 41.232 -2.812 RESID 445 (I): H 7.910 7.910 7.924 -0.014 RESID 446 (Q): N 123.860 123.860 126.482 -2.622 RESID 446 (Q): HA 4.270 4.270 4.545 -0.275 RESID 446 (Q): C 175.830 175.830 174.395 1.435 RESID 446 (Q): CA 55.830 55.830 54.685 1.145 RESID 446 (Q): CB 29.330 29.330 31.855 -2.525 RESID 446 (Q): H 8.310 8.310 8.286 0.024 RESID 447 (Q): N 121.390 121.390 120.204 1.186 RESID 447 (Q): HA 4.220 4.220 3.990 0.230 RESID 447 (Q): C 175.620 175.620 177.790 -2.170 RESID 447 (Q): CA 56.110 56.110 59.121 -3.011 RESID 447 (Q): CB 29.620 29.620 28.248 1.371 RESID 447 (Q): H 8.370 8.370 8.798 -0.428 RESID 448 (D): N 120.410 120.410 117.612 2.798 RESID 448 (D): HA 4.490 4.490 4.434 0.056 RESID 448 (D): C 175.910 175.910 178.503 -2.593 RESID 448 (D): CA 54.390 54.390 56.668 -2.278 RESID 448 (D): CB 41.100 41.100 40.486 0.614 RESID 448 (D): H 8.250 8.250 8.505 -0.255 RESID 449 (Q): N 118.730 118.730 117.216 1.514 RESID 449 (Q): HA 4.140 4.140 4.419 -0.279 RESID 449 (Q): C 175.300 175.300 175.665 -0.365 RESID 449 (Q): CA 55.910 55.910 54.708 1.202 RESID 449 (Q): CB 29.000 29.000 28.364 0.636 RESID 449 (Q): H 8.180 8.180 8.255 -0.075 RESID 450 (H): N 120.250 120.250 119.996 0.254 RESID 450 (H): HA 4.060 4.060 4.605 -0.545 RESID 450 (H): C 172.940 172.940 173.506 -0.566 RESID 450 (H): CA 54.030 54.030 53.617 0.412 RESID 450 (H): CB 29.590 29.590 29.064 0.526 RESID 450 (H): H 7.990 7.990 7.876 0.114 RESID 451 (P): HA 4.380 4.380 4.380 -0.000 RESID 451 (P): C 176.340 176.340 176.206 0.134 RESID 451 (P): CA 63.250 63.250 62.809 0.441 RESID 451 (P): CB 32.190 32.190 32.515 -0.325 RESID 452 (Q): N 120.050 120.050 121.246 -1.196 RESID 452 (Q): HA 4.560 4.560 4.278 0.282 RESID 452 (Q): C 177.270 177.270 175.264 2.006 RESID 452 (Q): CA 54.330 54.330 54.401 -0.071 RESID 452 (Q): CB 30.580 30.580 29.139 1.441 RESID 452 (Q): H 8.830 8.830 8.094 0.736 RESID 453 (L): N 123.880 123.880 118.286 5.594 RESID 453 (L): HA 3.460 3.460 4.073 -0.613 RESID 453 (L): C 178.170 178.170 177.831 0.339 RESID 453 (L): CA 57.400 57.400 57.240 0.160 RESID 453 (L): CB 40.780 40.780 40.917 -0.137 RESID 453 (L): H 8.570 8.570 8.217 0.353 RESID 454 (N): N 113.340 113.340 116.463 -3.123 RESID 454 (N): HA 4.490 4.490 4.426 0.064 RESID 454 (N): C 175.180 175.180 175.109 0.071 RESID 454 (N): CA 54.530 54.530 53.856 0.674 RESID 454 (N): CB 37.310 37.310 36.840 0.470 RESID 454 (N): H 8.250 8.250 8.342 -0.092 RESID 455 (D): N 116.700 116.700 122.317 -5.617 RESID 455 (D): HA 4.500 4.500 4.537 -0.037 RESID 455 (D): C 176.370 176.370 176.828 -0.458 RESID 455 (D): CA 55.820 55.820 56.394 -0.574 RESID 455 (D): CB 41.070 41.070 41.389 -0.319 RESID 455 (D): H 7.540 7.540 8.823 -1.283 RESID 456 (L): N 118.870 118.870 118.636 0.234 RESID 456 (L): HA 4.290 4.290 4.401 -0.111 RESID 456 (L): C 176.110 176.110 176.911 -0.801 RESID 456 (L): CA 55.720 55.720 55.297 0.423 RESID 456 (L): CB 43.550 43.550 42.843 0.707 RESID 456 (L): H 7.540 7.540 8.247 -0.707 RESID 457 (L): N 119.550 119.550 119.360 0.190 RESID 457 (L): HA 4.470 4.470 4.275 0.195 RESID 457 (L): C 175.030 175.030 176.339 -1.309 RESID 457 (L): CA 53.140 53.140 54.695 -1.555 RESID 457 (L): CB 44.540 44.540 42.969 1.571 RESID 457 (L): H 7.770 7.770 7.370 0.400 RESID 458 (K): N 119.380 119.380 120.726 -1.346 RESID 458 (K): HA 4.350 4.350 4.802 -0.452 RESID 458 (K): C 175.560 175.560 176.152 -0.592 RESID 458 (K): CA 53.240 53.240 54.935 -1.695 RESID 458 (K): CB 33.850 33.850 34.415 -0.565 RESID 458 (K): H 7.330 7.330 8.293 -0.963 RESID 459 (E): N 118.410 118.410 124.022 -5.612 RESID 459 (E): HA 3.930 3.930 4.374 -0.444 RESID 459 (E): C 178.260 178.260 176.446 1.814 RESID 459 (E): CA 57.790 57.790 56.654 1.136 RESID 459 (E): CB 29.400 29.400 30.109 -0.709 RESID 459 (E): H 8.240 8.240 8.720 -0.480 RESID 460 (G): N 112.360 112.360 108.734 3.626 RESID 460 (G): C 173.170 173.170 172.479 0.691 RESID 460 (G): CA 46.320 46.320 44.769 1.551 RESID 460 (G): H 9.010 9.010 8.409 0.601 RESID 461 (Q): N 114.220 114.220 115.567 -1.347 RESID 461 (Q): HA 5.720 5.720 4.976 0.744 RESID 461 (Q): C 174.610 174.610 173.512 1.098 RESID 461 (Q): CA 53.140 53.140 54.433 -1.293 RESID 461 (Q): CB 31.570 31.570 32.161 -0.591 RESID 461 (Q): H 7.480 7.480 7.870 -0.390 RESID 462 (A): N 121.530 121.530 122.040 -0.510 RESID 462 (A): HA 5.500 5.500 4.838 0.662 RESID 462 (A): C 175.350 175.350 175.081 0.269 RESID 462 (A): CA 50.180 50.180 50.740 -0.560 RESID 462 (A): CB 23.760 23.760 22.486 1.274 RESID 462 (A): H 9.290 9.290 8.707 0.583 RESID 463 (M): N 121.620 121.620 120.984 0.636 RESID 463 (M): HA 5.030 5.030 5.290 -0.260 RESID 463 (M): C 174.100 174.100 174.524 -0.424 RESID 463 (M): CA 53.640 53.640 53.172 0.468 RESID 463 (M): CB 35.530 35.530 36.525 -0.995 RESID 463 (M): H 8.930 8.930 9.129 -0.199 RESID 464 (I): N 128.440 128.440 124.322 4.118 RESID 464 (I): HA 4.730 4.730 4.489 0.241 RESID 464 (I): C 173.160 173.160 172.392 0.768 RESID 464 (I): CA 57.300 57.300 59.400 -2.100 RESID 464 (I): CB 36.520 36.520 41.223 -4.703 RESID 464 (I): H 8.950 8.950 8.336 0.614 RESID 465 (R): N 125.870 125.870 128.955 -3.085 RESID 465 (R): HA 5.040 5.040 5.390 -0.350 RESID 465 (R): C 175.820 175.820 174.922 0.898 RESID 465 (R): CA 54.030 54.030 53.735 0.295 RESID 465 (R): CB 34.340 34.340 34.212 0.128 RESID 465 (R): H 8.650 8.650 9.063 -0.413 RESID 466 (F): N 125.750 125.750 123.253 2.497 RESID 466 (F): HA 4.810 4.810 4.841 -0.031 RESID 466 (F): C 175.730 175.730 176.333 -0.603 RESID 466 (F): CA 58.780 58.780 56.950 1.831 RESID 466 (F): CB 39.880 39.880 40.568 -0.688 RESID 466 (F): H 9.030 9.030 9.044 -0.014 RESID 467 (Q): N 117.830 117.830 117.885 -0.055 RESID 467 (Q): HA 4.160 4.160 4.199 -0.039 RESID 467 (Q): C 176.420 176.420 175.154 1.266 RESID 467 (Q): CA 58.560 58.560 57.860 0.700 RESID 467 (Q): CB 29.850 29.850 29.431 0.419 RESID 467 (Q): H 10.380 10.380 9.123 1.257 RESID 468 (N): N 107.540 107.540 115.636 -8.096 RESID 468 (N): HA 4.720 4.720 4.969 -0.249 RESID 468 (N): C 175.230 175.230 174.665 0.565 RESID 468 (N): CA 52.650 52.650 52.132 0.518 RESID 468 (N): CB 39.880 39.880 41.050 -1.170 RESID 468 (N): H 7.640 7.640 7.991 -0.351 RESID 469 (S): N 115.180 115.180 119.643 -4.463 RESID 469 (S): HA 4.420 4.420 4.136 0.284 RESID 469 (S): C 176.800 176.800 175.562 1.238 RESID 469 (S): CA 60.070 60.070 61.997 -1.927 RESID 469 (S): CB 63.240 63.240 63.059 0.181 RESID 469 (S): H 8.950 8.950 8.883 0.067 RESID 470 (D): N 123.980 123.980 121.583 2.397 RESID 470 (D): HA 4.360 4.360 4.244 0.116 RESID 470 (D): C 178.580 178.580 178.390 0.190 RESID 470 (D): CA 57.400 57.400 57.565 -0.165 RESID 470 (D): CB 40.180 40.180 39.636 0.544 RESID 470 (D): H 8.100 8.100 8.731 -0.631 RESID 471 (E): N 118.670 118.670 119.842 -1.172 RESID 471 (E): HA 3.350 3.350 3.575 -0.225 RESID 471 (E): C 176.700 176.700 178.220 -1.520 RESID 471 (E): CA 59.540 59.540 59.165 0.375 RESID 471 (E): CB 28.190 28.190 28.706 -0.516 RESID 471 (E): H 8.060 8.060 8.188 -0.128 RESID 472 (Q): N 119.700 119.700 118.700 1.000 RESID 472 (Q): HA 4.470 4.470 2.367 2.103 RESID 472 (Q): C 177.220 177.220 177.815 -0.595 RESID 472 (Q): CA 60.470 60.470 57.934 2.535 RESID 472 (Q): CB 27.220 27.220 27.627 -0.407 RESID 472 (Q): H 7.290 7.290 7.564 -0.275 RESID 473 (R): N 117.140 117.140 119.198 -2.058 RESID 473 (R): HA 3.680 3.680 3.764 -0.084 RESID 473 (R): C 180.000 180.000 178.560 1.440 RESID 473 (R): CA 59.480 59.480 59.273 0.207 RESID 473 (R): CB 29.790 29.790 29.832 -0.042 RESID 473 (R): H 7.530 7.530 7.801 -0.271 RESID 474 (L): N 120.880 120.880 119.995 0.885 RESID 474 (L): HA 3.850 3.850 3.958 -0.108 RESID 474 (L): C 179.900 179.900 179.238 0.662 RESID 474 (L): CA 57.500 57.500 58.772 -1.272 RESID 474 (L): CB 40.780 40.780 41.800 -1.020 RESID 474 (L): H 7.610 7.610 8.109 -0.499 RESID 475 (A): N 123.820 123.820 120.051 3.769 RESID 475 (A): HA 3.830 3.830 4.273 -0.443 RESID 475 (A): C 179.610 179.610 179.717 -0.107 RESID 475 (A): CA 55.820 55.820 54.993 0.827 RESID 475 (A): CB 18.610 18.610 18.376 0.234 RESID 475 (A): H 8.100 8.100 8.042 0.058 RESID 476 (I): N 115.850 115.850 120.522 -4.672 RESID 476 (I): HA 3.510 3.510 3.658 -0.148 RESID 476 (I): C 177.940 177.940 177.134 0.806 RESID 476 (I): CA 64.420 64.420 64.948 -0.528 RESID 476 (I): CB 37.010 37.010 38.209 -1.199 RESID 476 (I): H 7.800 7.800 8.091 -0.291 RESID 477 (Q): N 118.010 118.010 119.402 -1.392 RESID 477 (Q): HA 3.880 3.880 3.752 0.128 RESID 477 (Q): C 178.710 178.710 178.041 0.669 RESID 477 (Q): CA 58.880 58.880 59.399 -0.519 RESID 477 (Q): CB 28.310 28.310 28.393 -0.083 RESID 477 (Q): H 7.740 7.740 8.530 -0.790 RESID 478 (K): N 118.840 118.840 119.581 -0.741 RESID 478 (K): HA 3.850 3.850 4.056 -0.206 RESID 478 (K): C 177.450 177.450 178.928 -1.478 RESID 478 (K): CA 58.390 58.390 59.224 -0.834 RESID 478 (K): CB 32.270 32.270 32.400 -0.130 RESID 478 (K): H 7.770 7.770 7.520 0.250 RESID 479 (L): N 116.700 116.700 118.840 -2.140 RESID 479 (L): HA 4.460 4.460 3.997 0.463 RESID 479 (L): C 175.930 175.930 178.695 -2.765 RESID 479 (L): CA 58.590 58.590 56.608 1.982 RESID 479 (L): CB 39.390 39.390 41.545 -2.155 RESID 479 (L): H 7.440 7.440 7.389 0.051 RESID 480 (L): C 173.840 173.840 178.483 -4.643 RESID 480 (L): CA 61.390 61.390 57.524 3.866 RESID 480 (L): CB 38.440 38.440 41.971 -3.530 RESID 481 (N): N 122.370 122.370 113.160 9.210 RESID 481 (N): C 177.050 177.050 174.620 2.430 RESID 481 (N): CA 53.190 53.190 55.767 -2.577 RESID 481 (N): CB 38.700 38.700 37.272 1.428 RESID 481 (N): H 8.470 8.470 7.985 0.485 RESID 485 (N): HA 4.670 4.670 4.489 0.181 RESID 485 (N): CA 53.440 53.440 53.505 -0.065 RESID 485 (N): CB 38.640 38.640 39.038 -0.397 RESID 486 (K): N 120.240 120.240 122.904 -2.664 RESID 486 (K): HA 4.260 4.260 4.334 -0.074 RESID 486 (K): C 176.130 176.130 176.545 -0.415 RESID 486 (K): CA 56.120 56.120 55.615 0.505 RESID 486 (K): CB 29.270 29.270 32.763 -3.493 RESID 486 (K): H 8.170 8.170 8.261 -0.091 RESID 487 (L): N 121.280 121.280 125.472 -4.192 RESID 487 (L): HA 4.050 4.050 4.370 -0.320 RESID 487 (L): C 176.060 176.060 176.091 -0.031 RESID 487 (L): CA 61.460 61.460 55.121 6.339 RESID 487 (L): CB 38.500 38.500 41.863 -3.363 RESID 487 (L): H 8.040 8.040 8.572 -0.532 RESID 488 (Q): N 123.190 123.190 120.358 2.832 RESID 488 (Q): HA 5.170 5.170 4.778 0.392 RESID 488 (Q): C 172.170 172.170 174.233 -2.063 RESID 488 (Q): CA 54.070 54.070 54.743 -0.673 RESID 488 (Q): CB 33.270 33.270 32.389 0.881 RESID 488 (Q): H 8.110 8.110 8.312 -0.202 RESID 489 (I): N 116.500 116.500 121.588 -5.088 RESID 489 (I): HA 4.470 4.470 4.547 -0.077 RESID 489 (I): C 171.910 171.910 173.385 -1.475 RESID 489 (I): CA 59.580 59.580 59.770 -0.190 RESID 489 (I): CB 42.660 42.660 42.797 -0.137 RESID 489 (I): H 8.620 8.620 8.638 -0.018 RESID 490 (E): N 128.900 128.900 128.739 0.161 RESID 490 (E): HA 4.900 4.900 5.221 -0.321 RESID 490 (E): C 175.760 175.760 175.416 0.344 RESID 490 (E): CA 55.220 55.220 54.947 0.273 RESID 490 (E): CB 30.780 30.780 30.474 0.306 RESID 490 (E): H 8.470 8.470 8.538 -0.068 RESID 491 (I): N 126.060 126.060 122.151 3.909 RESID 491 (I): HA 4.010 4.010 4.510 -0.500 RESID 491 (I): C 174.900 174.900 175.803 -0.903 RESID 491 (I): CA 60.960 60.960 59.735 1.225 RESID 491 (I): CB 40.680 40.680 40.595 0.085 RESID 491 (I): H 8.800 8.800 8.900 -0.100 RESID 492 (R): N 126.620 126.620 128.493 -1.873 RESID 492 (R): HA 3.740 3.740 3.974 -0.234 RESID 492 (R): C 176.470 176.470 175.698 0.772 RESID 492 (R): CA 57.100 57.100 56.872 0.228 RESID 492 (R): CB 29.100 29.100 28.141 0.959 RESID 492 (R): H 9.060 9.060 9.201 -0.141 RESID 493 (G): N 103.390 103.390 104.532 -1.142 RESID 493 (G): C 173.460 173.460 174.180 -0.720 RESID 493 (G): CA 45.620 45.620 45.242 0.378 RESID 493 (G): H 8.620 8.620 8.604 0.016 RESID 494 (Q): N 120.430 120.430 117.746 2.684 RESID 494 (Q): HA 4.580 4.580 4.624 -0.044 RESID 494 (Q): C 174.240 174.240 174.368 -0.128 RESID 494 (Q): CA 53.390 53.390 53.956 -0.566 RESID 494 (Q): CB 31.020 31.020 32.441 -1.421 RESID 494 (Q): H 7.890 7.890 7.768 0.122 RESID 495 (I): N 124.090 124.090 121.360 2.730 RESID 495 (I): HA 3.940 3.940 4.077 -0.137 RESID 495 (I): C 176.390 176.390 175.995 0.395 RESID 495 (I): CA 61.260 61.260 61.622 -0.362 RESID 495 (I): CB 36.420 36.420 37.627 -1.207 RESID 495 (I): H 8.620 8.620 8.320 0.300 RESID 496 (C): N 129.840 129.840 127.368 2.472 RESID 496 (C): HA 4.580 4.580 4.684 -0.104 RESID 496 (C): C 173.630 173.630 173.359 0.271 RESID 496 (C): CA 58.170 58.170 56.707 1.463 RESID 496 (C): CB 28.580 28.580 31.365 -2.785 RESID 496 (C): H 9.150 9.150 9.237 -0.087 RESID 497 (D): N 122.830 122.830 122.400 0.430 RESID 497 (D): HA 4.770 4.770 4.868 -0.098 RESID 497 (D): C 173.690 173.690 174.753 -1.063 RESID 497 (D): CA 55.620 55.620 53.880 1.740 RESID 497 (D): CB 42.460 42.460 42.964 -0.504 RESID 497 (D): H 7.520 7.520 8.311 -0.791 RESID 498 (V): N 118.890 118.890 123.991 -5.101 RESID 498 (V): HA 4.680 4.680 4.290 0.390 RESID 498 (V): C 174.020 174.020 175.259 -1.239 RESID 498 (V): CA 60.520 60.520 61.370 -0.850 RESID 498 (V): CB 33.660 33.660 34.412 -0.752 RESID 498 (V): H 7.550 7.550 7.791 -0.241 RESID 499 (I): N 127.760 127.760 127.236 0.524 RESID 499 (I): HA 4.300 4.300 4.409 -0.109 RESID 499 (I): C 175.520 175.520 175.320 0.200 RESID 499 (I): CA 59.640 59.640 60.325 -0.685 RESID 499 (I): CB 39.230 39.230 40.267 -1.037 RESID 499 (I): H 9.460 9.460 9.126 0.334 RESID 500 (S): N 119.210 119.210 121.310 -2.100 RESID 500 (S): HA 4.570 4.570 4.494 0.076 RESID 500 (S): C 173.560 173.560 173.791 -0.231 RESID 500 (S): CA 58.390 58.390 57.903 0.487 RESID 500 (S): CB 64.520 64.520 63.391 1.129 RESID 500 (S): H 8.700 8.700 8.819 -0.119 RESID 501 (T): N 117.710 117.710 117.495 0.215 RESID 501 (T): HA 4.470 4.470 4.467 0.003 RESID 501 (T): C 173.060 173.060 172.839 0.221 RESID 501 (T): CA 60.270 60.270 62.569 -2.299 RESID 501 (T): CB 69.370 69.370 70.904 -1.534 RESID 501 (T): H 7.330 7.330 7.708 -0.378 RESID 502 (I): N 127.790 127.790 127.528 0.262 RESID 502 (I): HA 4.300 4.300 4.461 -0.161 RESID 502 (I): C 173.920 173.920 174.143 -0.223 RESID 502 (I): CA 56.710 56.710 56.822 -0.112 RESID 502 (I): CB 37.410 37.410 39.947 -2.537 RESID 502 (I): H 8.460 8.460 8.445 0.015 RESID 503 (P): HA 4.540 4.540 4.540 0.000 RESID 503 (P): C 177.110 177.110 177.714 -0.604 RESID 503 (P): CA 63.140 63.140 62.197 0.943 RESID 503 (P): CB 33.060 33.060 32.621 0.439 RESID 504 (E): N 123.010 123.010 121.479 1.531 RESID 504 (E): HA 4.090 4.090 3.838 0.252 RESID 504 (E): C 178.540 178.540 178.316 0.224 RESID 504 (E): CA 60.270 60.270 60.754 -0.484 RESID 504 (E): CB 29.990 29.990 29.469 0.521 RESID 504 (E): H 8.820 8.820 8.870 -0.050 RESID 505 (D): N 117.450 117.450 118.439 -0.989 RESID 505 (D): HA 4.310 4.310 4.358 -0.048 RESID 505 (D): C 177.890 177.890 179.024 -1.134 RESID 505 (D): CA 57.100 57.100 57.700 -0.600 RESID 505 (D): CB 39.390 39.390 40.419 -1.029 RESID 505 (D): H 8.920 8.920 8.628 0.292 RESID 506 (E): N 121.960 121.960 118.548 3.412 RESID 506 (E): HA 4.040 4.040 4.181 -0.141 RESID 506 (E): C 178.590 178.590 178.607 -0.017 RESID 506 (E): CA 59.080 59.080 59.180 -0.100 RESID 506 (E): CB 29.690 29.690 29.591 0.099 RESID 506 (E): H 7.140 7.140 7.578 -0.438 RESID 507 (E): N 120.960 120.960 121.486 -0.526 RESID 507 (E): HA 3.770 3.770 4.021 -0.251 RESID 507 (E): C 177.900 177.900 178.722 -0.822 RESID 507 (E): CA 60.370 60.370 60.202 0.168 RESID 507 (E): CB 29.990 29.990 29.550 0.439 RESID 507 (E): H 8.480 8.480 8.734 -0.254 RESID 508 (K): N 118.640 118.640 118.413 0.227 RESID 508 (K): HA 4.080 4.080 4.101 -0.021 RESID 508 (K): C 179.300 179.300 179.372 -0.072 RESID 508 (K): CA 60.170 60.170 59.606 0.564 RESID 508 (K): CB 32.170 32.170 31.698 0.472 RESID 508 (K): H 8.300 8.300 8.502 -0.202 RESID 509 (N): N 117.400 117.400 119.014 -1.614 RESID 509 (N): HA 4.530 4.530 4.503 0.027 RESID 509 (N): C 177.830 177.830 177.907 -0.077 RESID 509 (N): CA 55.820 55.820 56.126 -0.306 RESID 509 (N): CB 37.810 37.810 38.890 -1.080 RESID 509 (N): H 8.100 8.100 7.719 0.381 RESID 510 (Y): N 122.870 122.870 121.956 0.914 RESID 510 (Y): HA 4.080 4.080 4.373 -0.293 RESID 510 (Y): C 177.060 177.060 177.487 -0.427 RESID 510 (Y): CA 62.250 62.250 62.045 0.205 RESID 510 (Y): CB 37.610 37.610 38.589 -0.979 RESID 510 (Y): H 8.530 8.530 8.604 -0.074 RESID 511 (W): N 118.790 118.790 119.912 -1.122 RESID 511 (W): HA 4.130 4.130 4.012 0.118 RESID 511 (W): C 178.810 178.810 178.844 -0.034 RESID 511 (W): CA 60.960 60.960 62.084 -1.124 RESID 511 (W): CB 28.760 28.760 29.311 -0.551 RESID 511 (W): H 8.400 8.400 9.043 -0.643 RESID 512 (N): N 118.220 118.220 117.020 1.200 RESID 512 (N): HA 4.510 4.510 4.355 0.155 RESID 512 (N): C 176.820 176.820 177.771 -0.951 RESID 512 (N): CA 56.040 56.040 56.592 -0.552 RESID 512 (N): CB 38.300 38.300 38.733 -0.433 RESID 512 (N): H 8.200 8.200 8.090 0.110 RESID 513 (Y): N 121.380 121.380 121.461 -0.081 RESID 513 (Y): HA 4.120 4.120 4.137 -0.017 RESID 513 (Y): C 177.060 177.060 177.818 -0.758 RESID 513 (Y): CA 60.800 60.800 60.939 -0.139 RESID 513 (Y): CB 37.610 37.610 38.197 -0.587 RESID 513 (Y): H 7.740 7.740 8.003 -0.263 RESID 514 (I): N 116.890 116.890 115.032 1.858 RESID 514 (I): HA 3.140 3.140 3.060 0.080 RESID 514 (I): C 178.210 178.210 177.598 0.612 RESID 514 (I): CA 62.740 62.740 64.497 -1.757 RESID 514 (I): CB 36.580 36.580 36.480 0.100 RESID 514 (I): H 7.750 7.750 8.520 -0.770 RESID 515 (K): N 118.990 118.990 119.704 -0.714 RESID 515 (K): HA 3.830 3.830 3.903 -0.073 RESID 515 (K): C 177.480 177.480 178.554 -1.074 RESID 515 (K): CA 58.380 58.380 58.719 -0.339 RESID 515 (K): CB 32.270 32.270 32.198 0.072 RESID 515 (K): H 7.720 7.720 7.992 -0.272 RESID 516 (F): N 116.320 116.320 120.129 -3.809 RESID 516 (F): HA 4.410 4.410 4.399 0.011 RESID 516 (F): C 175.710 175.710 176.633 -0.923 RESID 516 (F): CA 58.450 58.450 60.469 -2.019 RESID 516 (F): CB 39.290 39.290 40.127 -0.837 RESID 516 (F): H 7.370 7.370 7.989 -0.619 RESID 517 (K): N 121.590 121.590 117.907 3.683 RESID 517 (K): HA 3.990 3.990 4.156 -0.166 RESID 517 (K): C 176.030 176.030 177.481 -1.451 RESID 517 (K): CA 56.410 56.410 58.201 -1.791 RESID 517 (K): CB 32.120 32.120 32.947 -0.827 RESID 517 (K): H 7.470 7.470 8.266 -0.796 RESID 518 (K): N 122.980 122.980 119.682 3.298 RESID 518 (K): HA 4.160 4.160 4.185 -0.025 RESID 518 (K): C 175.510 175.510 175.924 -0.414 RESID 518 (K): CA 56.210 56.210 56.102 0.108 RESID 518 (K): CB 32.760 32.760 33.961 -1.201 RESID 518 (K): H 8.160 8.160 8.079 0.081 N HA C CA CB H RESID 370 (S): 0.419 -0.403 -0.301 0.678 -1.207 -0.104 RESID 371 (I): 1.463 0.086 -0.146 -1.023 0.631 -0.396 RESID 372 (D): 4.484 -0.278 1.508 1.166 -0.996 0.286 RESID 373 (V): 0.035 -0.205 0.423 0.806 -1.050 -0.274 RESID 374 (E): -0.210 -0.663 0.507 0.515 -1.012 -0.272 RESID 375 (I): 4.289 -1.637 -0.295 2.023 -0.354 -0.297 RESID 376 (K): 4.005 -0.196 -0.970 -1.399 0.461 -2.237 RESID 377 (Q): 2.498 -0.069 -0.651 -0.605 0.135 -0.174 RESID 378 (N): -1.183 0.324 -3.452 -0.562 -0.127 1.014 RESID 379 (C): -6.078 0.458 0.539 0.607 3.604 0.127 RESID 380 (L): -0.552 0.324 3.742 0.861 -1.596 0.566 RESID 381 (I): -5.660 0.073 -0.720 1.651 -0.400 0.533 RESID 382 (K): 0.035 0.371 0.214 -0.378 0.756 0.205 RESID 383 (I): 2.365 -0.322 1.823 0.798 -1.801 0.737 RESID 384 (I): -3.824 0.134 -1.499 1.297 0.200 -0.004 RESID 385 (N): -2.500 -0.112 1.171 0.173 -0.735 -0.555 RESID 386 (I): 1.085 0.019 1.882 1.434 -0.434 1.625 RESID 387 (P): ----- -0.231 1.950 0.786 -0.775 ----- RESID 388 (Q): 2.581 0.229 -1.248 0.207 -0.936 0.401 RESID 389 (G): -0.939 ----- 0.230 -1.076 ----- 0.379 RESID 390 (T): -0.702 0.019 1.222 0.220 -1.067 -0.464 RESID 391 (L): 7.000 0.494 1.053 1.063 -0.565 1.640 RESID 392 (K): 3.035 -0.427 0.500 2.046 -0.061 1.239 RESID 393 (A): -5.448 -0.080 0.994 -0.184 0.374 0.323 RESID 394 (E): -2.606 -0.146 0.039 0.182 0.994 -0.488 RESID 395 (V): 1.676 -0.448 -1.137 -0.036 -0.396 -0.067 RESID 396 (V): -2.793 -0.347 -1.082 0.082 0.062 -0.167 RESID 397 (L): -1.804 -0.109 -0.524 0.321 1.182 -0.787 RESID 398 (A): -2.793 0.042 0.358 -0.154 0.036 -0.816 RESID 399 (V): 1.462 -0.573 0.330 -0.611 -0.333 0.037 RESID 400 (R): 2.678 0.223 0.365 0.865 0.694 0.045 RESID 401 (H): -2.558 0.171 -0.206 -0.340 0.774 -0.743 RESID 402 (L): -3.721 -0.145 -0.379 -0.495 -2.124 0.393 RESID 403 (G): -0.741 ----- 0.489 0.465 ----- -0.905 RESID 404 (Y): 0.125 0.065 3.106 -0.156 -1.217 0.379 RESID 405 (E): 2.976 0.014 1.410 1.916 0.444 0.894 RESID 406 (F): -4.613 0.422 -1.363 0.674 0.635 0.671 RESID 407 (Y): -1.333 -0.124 -1.165 -2.241 3.161 0.747 RESID 408 (C): ----- 0.410 -0.843 -0.448 -1.909 ----- RESID 409 (D): 6.431 0.185 -0.580 0.767 -0.122 -0.129 RESID 410 (Y): 0.882 -0.036 -1.048 -0.341 2.690 -0.130 RESID 411 (I): 3.050 -0.132 -1.151 1.846 -4.533 -0.021 RESID 412 (D): 0.669 -0.080 0.785 -0.729 0.707 -0.357 RESID 413 (E): -1.065 -0.018 0.175 0.896 -0.177 -0.133 RESID 414 (N): -3.168 0.264 0.695 0.176 0.741 0.059 RESID 415 (S): -1.797 0.026 0.660 1.469 -0.697 0.073 RESID 416 (N): 1.213 -0.184 4.594 -0.485 -0.807 -0.350 RESID 417 (Q): 1.350 ----- 1.381 0.811 0.923 -0.452 RESID 418 (I): 2.245 ----- 2.712 1.858 -2.601 -0.995 RESID 419 (N): 3.156 -0.260 0.863 1.284 -1.394 0.199 RESID 444 (L): -1.456 -0.135 1.034 -0.200 0.507 -0.208 RESID 445 (I): -2.478 -0.269 2.277 0.758 -2.812 -0.014 RESID 446 (Q): -2.622 -0.275 1.435 1.145 -2.525 0.024 RESID 447 (Q): 1.186 0.230 -2.170 -3.011 1.371 -0.428 RESID 448 (D): 2.798 0.056 -2.593 -2.278 0.614 -0.255 RESID 449 (Q): 1.514 -0.279 -0.365 1.202 0.636 -0.075 RESID 450 (H): 0.254 -0.545 -0.566 0.412 0.526 0.114 RESID 451 (P): ----- -0.000 0.134 0.441 -0.325 ----- RESID 452 (Q): -1.196 0.282 2.006 -0.071 1.441 0.736 RESID 453 (L): 5.594 -0.613 0.339 0.160 -0.137 0.353 RESID 454 (N): -3.123 0.064 0.071 0.674 0.470 -0.092 RESID 455 (D): -5.617 -0.037 -0.458 -0.574 -0.319 -1.283 RESID 456 (L): 0.234 -0.111 -0.801 0.423 0.707 -0.707 RESID 457 (L): 0.190 0.195 -1.309 -1.555 1.571 0.400 RESID 458 (K): -1.346 -0.452 -0.592 -1.695 -0.565 -0.963 RESID 459 (E): -5.612 -0.444 1.814 1.136 -0.709 -0.480 RESID 460 (G): 3.626 ----- 0.691 1.551 ----- 0.601 RESID 461 (Q): -1.347 0.744 1.098 -1.293 -0.591 -0.390 RESID 462 (A): -0.510 0.662 0.269 -0.560 1.274 0.583 RESID 463 (M): 0.636 -0.260 -0.424 0.468 -0.995 -0.199 RESID 464 (I): 4.118 0.241 0.768 -2.100 -4.703 0.614 RESID 465 (R): -3.085 -0.350 0.898 0.295 0.128 -0.413 RESID 466 (F): 2.497 -0.031 -0.603 1.831 -0.688 -0.014 RESID 467 (Q): -0.055 -0.039 1.266 0.700 0.419 1.257 RESID 468 (N): -8.096 -0.249 0.565 0.518 -1.170 -0.351 RESID 469 (S): -4.463 0.284 1.238 -1.927 0.181 0.067 RESID 470 (D): 2.397 0.116 0.190 -0.165 0.544 -0.631 RESID 471 (E): -1.172 -0.225 -1.520 0.375 -0.516 -0.128 RESID 472 (Q): 1.000 2.103 -0.595 2.535 -0.407 -0.275 RESID 473 (R): -2.058 -0.084 1.440 0.207 -0.042 -0.271 RESID 474 (L): 0.885 -0.108 0.662 -1.272 -1.020 -0.499 RESID 475 (A): 3.769 -0.443 -0.107 0.827 0.234 0.058 RESID 476 (I): -4.672 -0.148 0.806 -0.528 -1.199 -0.291 RESID 477 (Q): -1.392 0.128 0.669 -0.519 -0.083 -0.790 RESID 478 (K): -0.741 -0.206 -1.478 -0.834 -0.130 0.250 RESID 479 (L): -2.140 0.463 -2.765 1.982 -2.155 0.051 RESID 480 (L): ----- ----- -4.643 3.866 -3.530 ----- RESID 481 (N): 9.210 ----- 2.430 -2.577 1.428 0.485 RESID 485 (N): ----- 0.181 ----- -0.065 -0.397 ----- RESID 486 (K): -2.664 -0.074 -0.415 0.505 -3.493 -0.091 RESID 487 (L): -4.192 -0.320 -0.031 6.339 -3.363 -0.532 RESID 488 (Q): 2.832 0.392 -2.063 -0.673 0.881 -0.202 RESID 489 (I): -5.088 -0.077 -1.475 -0.190 -0.137 -0.018 RESID 490 (E): 0.161 -0.321 0.344 0.273 0.306 -0.068 RESID 491 (I): 3.909 -0.500 -0.903 1.225 0.085 -0.100 RESID 492 (R): -1.873 -0.234 0.772 0.228 0.959 -0.141 RESID 493 (G): -1.142 ----- -0.720 0.378 ----- 0.016 RESID 494 (Q): 2.684 -0.044 -0.128 -0.566 -1.421 0.122 RESID 495 (I): 2.730 -0.137 0.395 -0.362 -1.207 0.300 RESID 496 (C): 2.472 -0.104 0.271 1.463 -2.785 -0.087 RESID 497 (D): 0.430 -0.098 -1.063 1.740 -0.504 -0.791 RESID 498 (V): -5.101 0.390 -1.239 -0.850 -0.752 -0.241 RESID 499 (I): 0.524 -0.109 0.200 -0.685 -1.037 0.334 RESID 500 (S): -2.100 0.076 -0.231 0.487 1.129 -0.119 RESID 501 (T): 0.215 0.003 0.221 -2.299 -1.534 -0.378 RESID 502 (I): 0.262 -0.161 -0.223 -0.112 -2.537 0.015 RESID 503 (P): ----- 0.000 -0.604 0.943 0.439 ----- RESID 504 (E): 1.531 0.252 0.224 -0.484 0.521 -0.050 RESID 505 (D): -0.989 -0.048 -1.134 -0.600 -1.029 0.292 RESID 506 (E): 3.412 -0.141 -0.017 -0.100 0.099 -0.438 RESID 507 (E): -0.526 -0.251 -0.822 0.168 0.439 -0.254 RESID 508 (K): 0.227 -0.021 -0.072 0.564 0.472 -0.202 RESID 509 (N): -1.614 0.027 -0.077 -0.306 -1.080 0.381 RESID 510 (Y): 0.914 -0.293 -0.427 0.205 -0.979 -0.074 RESID 511 (W): -1.122 0.118 -0.034 -1.124 -0.551 -0.643 RESID 512 (N): 1.200 0.155 -0.951 -0.552 -0.433 0.110 RESID 513 (Y): -0.081 -0.017 -0.758 -0.139 -0.587 -0.263 RESID 514 (I): 1.858 0.080 0.612 -1.757 0.100 -0.770 RESID 515 (K): -0.714 -0.073 -1.074 -0.339 0.072 -0.272 RESID 516 (F): -3.809 0.011 -0.923 -2.019 -0.837 -0.619 RESID 517 (K): 3.683 -0.166 -1.451 -1.791 -0.827 -0.796 RESID 518 (K): 3.298 -0.025 -0.414 0.108 -1.201 0.081 DATA CS_STAT_INFO N RMS: 2.977 ppm Count: 117 Average Difference: 0.051 +/- 2.990 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 123 Average Difference: 0.027 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.308 ppm Count: 122 Average Difference: -0.042 +/- 1.313 ppm DATA CS_STAT_INFO CA RMS: 1.270 ppm Count: 123 Average Difference: -0.150 +/- 1.266 ppm DATA CS_STAT_INFO CB RMS: 1.366 ppm Count: 119 Average Difference: 0.373 +/- 1.320 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 117 Average Difference: 0.062 +/- 0.551 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 369 (V): N 121.230 121.230 120.770 0.460 RESID 369 (V): HA 4.100 4.100 4.517 -0.417 RESID 369 (V): C 175.940 175.940 174.192 1.748 RESID 369 (V): CA 62.050 62.050 61.308 0.742 RESID 369 (V): CB 32.770 32.770 34.154 -1.384 RESID 369 (V): H 8.090 8.090 8.066 0.024 RESID 370 (S): N 119.420 119.420 118.353 1.067 RESID 370 (S): HA 4.410 4.410 4.826 -0.416 RESID 370 (S): C 174.320 174.320 174.596 -0.276 RESID 370 (S): CA 58.120 58.120 57.524 0.596 RESID 370 (S): CB 63.670 63.670 64.132 -0.462 RESID 370 (S): H 8.280 8.280 8.322 -0.042 RESID 371 (I): N 122.200 122.200 121.340 0.860 RESID 371 (I): HA 4.110 4.110 4.004 0.106 RESID 371 (I): C 175.560 175.560 175.497 0.063 RESID 371 (I): CA 61.090 61.090 61.837 -0.747 RESID 371 (I): CB 38.990 38.990 38.360 0.630 RESID 371 (I): H 8.080 8.080 8.694 -0.614 RESID 372 (D): N 124.040 124.040 120.012 4.028 RESID 372 (D): HA 4.550 4.550 4.843 -0.293 RESID 372 (D): C 175.960 175.960 174.371 1.589 RESID 372 (D): CA 54.390 54.390 53.339 1.051 RESID 372 (D): CB 41.190 41.190 42.020 -0.830 RESID 372 (D): H 8.250 8.250 7.966 0.284 RESID 373 (V): N 119.830 119.830 119.949 -0.119 RESID 373 (V): HA 4.030 4.030 4.260 -0.230 RESID 373 (V): C 175.230 175.230 174.789 0.441 RESID 373 (V): CA 61.950 61.950 60.998 0.952 RESID 373 (V): CB 32.870 32.870 33.841 -0.971 RESID 373 (V): H 7.930 7.930 8.100 -0.170 RESID 374 (E): N 124.720 124.720 125.024 -0.304 RESID 374 (E): HA 4.120 4.120 4.809 -0.689 RESID 374 (E): C 175.510 175.510 175.255 0.255 RESID 374 (E): CA 55.920 55.920 55.330 0.590 RESID 374 (E): CB 30.380 30.380 31.519 -1.139 RESID 374 (E): H 8.190 8.190 8.362 -0.172 RESID 375 (I): N 122.280 122.280 117.447 4.833 RESID 375 (I): HA 2.690 2.690 4.414 -1.724 RESID 375 (I): C 175.380 175.380 175.634 -0.254 RESID 375 (I): CA 61.380 61.380 60.445 0.935 RESID 375 (I): CB 38.320 38.320 39.075 -0.755 RESID 375 (I): H 7.850 7.850 8.176 -0.326 RESID 376 (K): N 125.620 125.620 121.186 4.434 RESID 376 (K): HA 4.250 4.250 4.576 -0.326 RESID 376 (K): C 175.520 175.520 176.811 -1.291 RESID 376 (K): CA 54.580 54.580 55.730 -1.150 RESID 376 (K): CB 33.640 33.640 33.205 0.435 RESID 376 (K): H 6.030 6.030 8.417 -2.387 RESID 377 (Q): N 122.160 122.160 120.902 1.258 RESID 377 (Q): HA 4.220 4.220 4.303 -0.083 RESID 377 (Q): C 176.290 176.290 176.876 -0.586 RESID 377 (Q): CA 56.500 56.500 57.615 -1.115 RESID 377 (Q): CB 30.100 30.100 29.598 0.502 RESID 377 (Q): H 8.370 8.370 8.635 -0.265 RESID 378 (N): N 117.500 117.500 118.347 -0.847 RESID 378 (N): HA 4.690 4.690 4.391 0.299 RESID 378 (N): C 173.390 173.390 176.752 -3.362 RESID 378 (N): CA 54.870 54.870 55.265 -0.395 RESID 378 (N): CB 37.650 37.650 37.413 0.238 RESID 378 (N): H 9.420 9.420 8.538 0.882 RESID 379 (C): N 109.370 109.370 116.968 -7.598 RESID 379 (C): HA 4.620 4.620 4.223 0.397 RESID 379 (C): C 174.190 174.190 173.688 0.502 RESID 379 (C): CA 59.940 59.940 58.448 1.492 RESID 379 (C): CB 29.520 29.520 25.101 4.419 RESID 379 (C): H 8.360 8.360 8.273 0.087 RESID 380 (L): N 119.790 119.790 120.356 -0.566 RESID 380 (L): HA 5.800 5.800 5.553 0.247 RESID 380 (L): C 179.190 179.190 175.543 3.647 RESID 380 (L): CA 54.200 54.200 53.383 0.817 RESID 380 (L): CB 44.350 44.350 46.211 -1.861 RESID 380 (L): H 8.300 8.300 7.741 0.559 RESID 381 (I): N 111.700 111.700 117.256 -5.556 RESID 381 (I): HA 4.610 4.610 4.574 0.036 RESID 381 (I): C 172.220 172.220 172.844 -0.624 RESID 381 (I): CA 61.380 61.380 59.554 1.826 RESID 381 (I): CB 41.670 41.670 42.115 -0.445 RESID 381 (I): H 8.670 8.670 8.099 0.571 RESID 382 (K): N 122.500 122.500 122.589 -0.089 RESID 382 (K): HA 5.410 5.410 5.090 0.320 RESID 382 (K): C 174.550 174.550 174.275 0.275 RESID 382 (K): CA 54.200 54.200 54.579 -0.379 RESID 382 (K): CB 37.460 37.460 36.671 0.789 RESID 382 (K): H 8.570 8.570 8.488 0.082 RESID 383 (I): N 126.610 126.610 124.494 2.116 RESID 383 (I): HA 4.740 4.740 5.000 -0.260 RESID 383 (I): C 175.430 175.430 173.615 1.815 RESID 383 (I): CA 60.130 60.130 59.366 0.764 RESID 383 (I): CB 40.330 40.330 41.941 -1.611 RESID 383 (I): H 9.150 9.150 8.325 0.825 RESID 384 (I): N 118.160 118.160 122.003 -3.843 RESID 384 (I): HA 5.250 5.250 4.775 0.475 RESID 384 (I): C 174.190 174.190 175.368 -1.178 RESID 384 (I): CA 59.940 59.940 58.864 1.076 RESID 384 (I): CB 41.380 41.380 40.744 0.636 RESID 384 (I): H 8.680 8.680 8.893 -0.213 RESID 385 (N): N 113.020 113.020 115.821 -2.801 RESID 385 (N): HA 4.300 4.300 4.363 -0.063 RESID 385 (N): C 175.050 175.050 174.400 0.650 RESID 385 (N): CA 54.200 54.200 54.124 0.076 RESID 385 (N): CB 36.700 36.700 37.389 -0.689 RESID 385 (N): H 8.210 8.210 8.762 -0.552 RESID 386 (I): N 122.070 122.070 121.783 0.287 RESID 386 (I): HA 4.190 4.190 4.184 0.006 RESID 386 (I): C 176.090 176.090 174.104 1.986 RESID 386 (I): CA 60.610 60.610 58.576 2.034 RESID 386 (I): CB 38.710 38.710 39.204 -0.494 RESID 386 (I): H 9.080 9.080 7.712 1.368 RESID 387 (P): HA 4.240 4.240 4.532 -0.292 RESID 387 (P): C 177.890 177.890 176.017 1.873 RESID 387 (P): CA 63.040 63.040 62.068 0.972 RESID 387 (P): CB 31.800 31.800 32.812 -1.012 RESID 388 (Q): N 125.840 125.840 123.609 2.231 RESID 388 (Q): HA 4.170 4.170 4.099 0.071 RESID 388 (Q): C 176.820 176.820 178.129 -1.309 RESID 388 (Q): CA 57.640 57.640 58.091 -0.451 RESID 388 (Q): CB 28.370 28.370 28.637 -0.267 RESID 388 (Q): H 8.820 8.820 8.379 0.441 RESID 389 (G): N 114.500 114.500 114.664 -0.164 RESID 389 (G): C 174.670 174.670 174.665 0.005 RESID 389 (G): CA 44.730 44.730 45.547 -0.818 RESID 389 (G): H 9.260 9.260 8.900 0.360 RESID 390 (T): N 117.920 117.920 118.552 -0.632 RESID 390 (T): HA 3.920 3.920 3.899 0.021 RESID 390 (T): C 175.380 175.380 174.446 0.934 RESID 390 (T): CA 64.340 64.340 64.402 -0.062 RESID 390 (T): CB 68.170 68.170 69.214 -1.044 RESID 390 (T): H 7.470 7.470 8.021 -0.551 RESID 391 (L): N 131.720 131.720 124.363 7.357 RESID 391 (L): HA 4.740 4.740 4.287 0.453 RESID 391 (L): C 179.070 179.070 178.016 1.054 RESID 391 (L): CA 54.390 54.390 53.072 1.318 RESID 391 (L): CB 42.440 42.440 43.118 -0.678 RESID 391 (L): H 9.400 9.400 7.757 1.643 RESID 392 (K): N 125.440 125.440 120.515 4.925 RESID 392 (K): HA 3.480 3.480 3.911 -0.431 RESID 392 (K): C 178.260 178.260 177.825 0.435 RESID 392 (K): CA 61.180 61.180 59.191 1.989 RESID 392 (K): CB 31.820 31.820 31.558 0.262 RESID 392 (K): H 9.920 9.920 8.422 1.498 RESID 393 (A): N 117.000 117.000 122.676 -5.676 RESID 393 (A): HA 3.950 3.950 3.986 -0.036 RESID 393 (A): C 180.330 180.330 179.293 1.037 RESID 393 (A): CA 55.160 55.160 55.427 -0.267 RESID 393 (A): CB 18.620 18.620 18.318 0.302 RESID 393 (A): H 8.710 8.710 8.479 0.231 RESID 394 (E): N 115.330 115.330 117.822 -2.492 RESID 394 (E): HA 3.950 3.950 4.081 -0.131 RESID 394 (E): C 179.170 179.170 179.077 0.093 RESID 394 (E): CA 58.790 58.790 58.621 0.169 RESID 394 (E): CB 29.900 29.900 28.944 0.956 RESID 394 (E): H 7.400 7.400 7.868 -0.468 RESID 395 (V): N 121.910 121.910 120.154 1.756 RESID 395 (V): HA 3.260 3.260 3.703 -0.443 RESID 395 (V): C 177.000 177.000 178.085 -1.085 RESID 395 (V): CA 66.450 66.450 66.478 -0.028 RESID 395 (V): CB 31.240 31.240 31.646 -0.406 RESID 395 (V): H 7.160 7.160 7.161 -0.001 RESID 396 (V): N 117.390 117.390 120.043 -2.653 RESID 396 (V): HA 3.450 3.450 3.757 -0.307 RESID 396 (V): C 177.000 177.000 177.965 -0.965 RESID 396 (V): CA 66.830 66.830 66.940 -0.110 RESID 396 (V): CB 31.910 31.910 31.684 0.226 RESID 396 (V): H 8.130 8.130 8.289 -0.159 RESID 397 (L): N 118.760 118.760 120.656 -1.896 RESID 397 (L): HA 3.850 3.850 3.955 -0.105 RESID 397 (L): C 178.230 178.230 178.778 -0.548 RESID 397 (L): CA 58.410 58.410 58.045 0.365 RESID 397 (L): CB 42.050 42.050 40.811 1.239 RESID 397 (L): H 7.840 7.840 8.470 -0.630 RESID 398 (A): N 118.670 118.670 121.580 -2.910 RESID 398 (A): HA 4.110 4.110 4.121 -0.011 RESID 398 (A): C 179.970 179.970 179.565 0.405 RESID 398 (A): CA 54.780 54.780 54.992 -0.212 RESID 398 (A): CB 18.810 18.810 18.779 0.031 RESID 398 (A): H 7.060 7.060 7.849 -0.789 RESID 399 (V): N 117.170 117.170 115.568 1.602 RESID 399 (V): HA 3.380 3.380 3.987 -0.607 RESID 399 (V): C 179.020 179.020 178.735 0.285 RESID 399 (V): CA 64.910 64.910 65.533 -0.623 RESID 399 (V): CB 31.440 31.440 31.872 -0.432 RESID 399 (V): H 7.620 7.620 7.539 0.081 RESID 400 (R): N 124.050 124.050 121.053 2.997 RESID 400 (R): HA 4.220 4.220 4.010 0.210 RESID 400 (R): C 178.560 178.560 178.268 0.292 RESID 400 (R): CA 59.370 59.370 58.499 0.870 RESID 400 (R): CB 29.810 29.810 29.256 0.554 RESID 400 (R): H 8.900 8.900 8.838 0.062 RESID 401 (H): N 116.670 116.670 119.136 -2.466 RESID 401 (H): HA 4.390 4.390 4.258 0.132 RESID 401 (H): C 176.570 176.570 176.822 -0.252 RESID 401 (H): CA 58.440 58.440 58.566 -0.126 RESID 401 (H): CB 30.380 30.380 29.510 0.870 RESID 401 (H): H 7.310 7.310 8.053 -0.743 RESID 402 (L): N 115.950 115.950 119.570 -3.620 RESID 402 (L): HA 4.020 4.020 4.101 -0.081 RESID 402 (L): C 177.550 177.550 178.003 -0.453 RESID 402 (L): CA 56.500 56.500 56.918 -0.418 RESID 402 (L): CB 40.240 40.240 42.280 -2.040 RESID 402 (L): H 7.820 7.820 7.436 0.384 RESID 403 (G): N 101.040 101.040 101.710 -0.670 RESID 403 (G): C 173.610 173.610 173.226 0.384 RESID 403 (G): CA 45.590 45.590 45.156 0.434 RESID 403 (G): H 7.340 7.340 8.274 -0.934 RESID 404 (Y): N 119.000 119.000 119.112 -0.112 RESID 404 (Y): HA 4.890 4.890 4.867 0.023 RESID 404 (Y): C 176.570 176.570 173.576 2.994 RESID 404 (Y): CA 57.070 57.070 57.371 -0.301 RESID 404 (Y): CB 41.190 41.190 42.666 -1.476 RESID 404 (Y): H 8.090 8.090 7.674 0.416 RESID 405 (E): N 124.770 124.770 121.282 3.488 RESID 405 (E): HA 4.190 4.190 4.317 -0.127 RESID 405 (E): C 175.610 175.610 174.695 0.915 RESID 405 (E): CA 57.170 57.170 55.231 1.939 RESID 405 (E): CB 30.100 30.100 29.508 0.592 RESID 405 (E): H 9.620 9.620 8.800 0.820 RESID 406 (F): N 115.610 115.610 119.340 -3.730 RESID 406 (F): HA 5.060 5.060 4.932 0.128 RESID 406 (F): C 172.750 172.750 174.951 -2.201 RESID 406 (F): CA 55.920 55.920 55.168 0.752 RESID 406 (F): CB 40.620 40.620 40.617 0.003 RESID 406 (F): H 7.450 7.450 6.836 0.614 RESID 407 (Y): N 118.900 118.900 121.186 -2.286 RESID 407 (Y): HA 4.380 4.380 4.428 -0.048 RESID 407 (Y): C 174.700 174.700 176.016 -1.316 RESID 407 (Y): CA 56.500 56.500 58.277 -1.777 RESID 407 (Y): CB 40.810 40.810 37.530 3.280 RESID 407 (Y): H 8.730 8.730 8.911 -0.181 RESID 408 (C): HA 5.350 5.350 4.840 0.510 RESID 408 (C): C 172.630 172.630 173.450 -0.820 RESID 408 (C): CA 56.430 56.430 57.074 -0.644 RESID 408 (C): CB 30.000 30.000 31.590 -1.590 RESID 409 (D): N 129.290 129.290 123.607 5.683 RESID 409 (D): HA 5.240 5.240 5.057 0.183 RESID 409 (D): C 173.840 173.840 174.626 -0.786 RESID 409 (D): CA 53.910 53.910 53.078 0.832 RESID 409 (D): CB 44.920 44.920 45.056 -0.136 RESID 409 (D): H 9.020 9.020 9.064 -0.044 RESID 410 (Y): N 122.830 122.830 120.239 2.591 RESID 410 (Y): HA 4.800 4.800 5.321 -0.521 RESID 410 (Y): C 172.800 172.800 174.277 -1.477 RESID 410 (Y): CA 57.170 57.170 56.235 0.935 RESID 410 (Y): CB 42.630 42.630 40.017 2.613 RESID 410 (Y): H 8.500 8.500 8.423 0.077 RESID 411 (I): N 128.910 128.910 122.197 6.713 RESID 411 (I): HA 3.860 3.860 4.159 -0.299 RESID 411 (I): C 173.280 173.280 174.324 -1.044 RESID 411 (I): CA 60.510 60.510 59.623 0.887 RESID 411 (I): CB 37.270 37.270 40.956 -3.687 RESID 411 (I): H 7.880 7.880 7.890 -0.010 RESID 412 (D): N 125.340 125.340 124.000 1.340 RESID 412 (D): HA 4.490 4.490 4.769 -0.279 RESID 412 (D): C 176.670 176.670 176.216 0.454 RESID 412 (D): CA 52.670 52.670 52.927 -0.257 RESID 412 (D): CB 42.240 42.240 42.030 0.210 RESID 412 (D): H 7.770 7.770 8.243 -0.473 RESID 413 (E): N 119.050 119.050 121.130 -2.080 RESID 413 (E): HA 4.180 4.180 4.109 0.071 RESID 413 (E): C 176.590 176.590 177.786 -1.196 RESID 413 (E): CA 57.360 57.360 57.706 -0.346 RESID 413 (E): CB 30.000 30.000 30.011 -0.011 RESID 413 (E): H 8.430 8.430 8.737 -0.307 RESID 414 (N): N 118.870 118.870 119.756 -0.886 RESID 414 (N): HA 4.710 4.710 4.643 0.067 RESID 414 (N): C 176.010 176.010 174.523 1.487 RESID 414 (N): CA 53.820 53.820 52.811 1.009 RESID 414 (N): CB 39.090 39.090 37.518 1.572 RESID 414 (N): H 8.540 8.540 8.465 0.075 RESID 415 (S): N 116.160 116.160 116.254 -0.094 RESID 415 (S): HA 4.380 4.380 4.424 -0.044 RESID 415 (S): C 174.540 174.540 174.851 -0.311 RESID 415 (S): CA 59.370 59.370 58.454 0.916 RESID 415 (S): CB 63.580 63.580 64.412 -0.832 RESID 415 (S): H 8.100 8.100 8.005 0.095 RESID 416 (N): N 120.250 120.250 121.627 -1.377 RESID 416 (N): HA 4.460 4.460 4.575 -0.115 RESID 416 (N): C 179.190 179.190 175.047 4.143 RESID 416 (N): CA 53.530 53.530 53.952 -0.422 RESID 416 (N): CB 38.510 38.510 37.248 1.262 RESID 416 (N): H 8.290 8.290 9.077 -0.787 RESID 417 (Q): N 119.880 119.880 119.882 -0.002 RESID 417 (Q): C 176.110 176.110 174.881 1.229 RESID 417 (Q): CA 55.920 55.920 56.146 -0.226 RESID 417 (Q): CB 29.240 29.240 26.738 2.502 RESID 417 (Q): H 8.120 8.120 8.636 -0.516 RESID 418 (I): N 120.870 120.870 121.691 -0.821 RESID 418 (I): C 176.090 176.090 175.410 0.680 RESID 418 (I): CA 61.660 61.660 59.700 1.960 RESID 418 (I): CB 38.510 38.510 41.624 -3.114 RESID 418 (I): H 7.990 7.990 8.267 -0.277 RESID 419 (N): N 122.310 122.310 122.857 -0.547 RESID 419 (N): HA 4.700 4.700 4.592 0.108 RESID 419 (N): C 175.480 175.480 174.378 1.102 RESID 419 (N): CA 53.150 53.150 53.235 -0.085 RESID 419 (N): CB 38.710 38.710 39.003 -0.293 RESID 419 (N): H 8.420 8.420 8.575 -0.155 RESID 444 (L): N 121.140 121.140 120.489 0.651 RESID 444 (L): HA 4.260 4.260 4.733 -0.473 RESID 444 (L): C 177.220 177.220 175.122 2.098 RESID 444 (L): CA 55.540 55.540 54.733 0.806 RESID 444 (L): CB 42.150 42.150 44.180 -2.030 RESID 444 (L): H 7.910 7.910 7.691 0.219 RESID 445 (I): N 120.760 120.760 123.209 -2.449 RESID 445 (I): HA 4.110 4.110 4.406 -0.296 RESID 445 (I): C 176.160 176.160 174.172 1.988 RESID 445 (I): CA 61.180 61.180 60.668 0.512 RESID 445 (I): CB 38.420 38.420 40.553 -2.134 RESID 445 (I): H 7.910 7.910 8.442 -0.532 RESID 446 (Q): N 123.860 123.860 128.206 -4.346 RESID 446 (Q): HA 4.270 4.270 4.641 -0.370 RESID 446 (Q): C 175.830 175.830 174.584 1.246 RESID 446 (Q): CA 55.830 55.830 55.080 0.750 RESID 446 (Q): CB 29.330 29.330 31.656 -2.326 RESID 446 (Q): H 8.310 8.310 8.241 0.069 RESID 447 (Q): N 121.390 121.390 121.174 0.216 RESID 447 (Q): HA 4.220 4.220 3.970 0.250 RESID 447 (Q): C 175.620 175.620 176.981 -1.361 RESID 447 (Q): CA 56.110 56.110 59.226 -3.116 RESID 447 (Q): CB 29.620 29.620 28.815 0.805 RESID 447 (Q): H 8.370 8.370 8.772 -0.402 RESID 448 (D): N 120.410 120.410 117.272 3.138 RESID 448 (D): HA 4.490 4.490 4.509 -0.019 RESID 448 (D): C 175.910 175.910 176.928 -1.018 RESID 448 (D): CA 54.390 54.390 55.864 -1.474 RESID 448 (D): CB 41.100 41.100 40.493 0.607 RESID 448 (D): H 8.250 8.250 8.183 0.067 RESID 449 (Q): N 118.730 118.730 119.185 -0.455 RESID 449 (Q): HA 4.140 4.140 4.400 -0.260 RESID 449 (Q): C 175.300 175.300 175.123 0.177 RESID 449 (Q): CA 55.910 55.910 54.497 1.413 RESID 449 (Q): CB 29.000 29.000 28.035 0.965 RESID 449 (Q): H 8.180 8.180 8.205 -0.025 RESID 450 (H): N 120.250 120.250 120.899 -0.649 RESID 450 (H): HA 4.060 4.060 4.686 -0.626 RESID 450 (H): C 172.940 172.940 173.526 -0.586 RESID 450 (H): CA 54.030 54.030 53.916 0.114 RESID 450 (H): CB 29.590 29.590 30.276 -0.686 RESID 450 (H): H 7.990 7.990 8.043 -0.053 RESID 451 (P): HA 4.380 4.380 4.351 0.029 RESID 451 (P): C 176.340 176.340 175.762 0.578 RESID 451 (P): CA 63.250 63.250 62.714 0.536 RESID 451 (P): CB 32.190 32.190 32.159 0.031 RESID 452 (Q): N 120.050 120.050 120.866 -0.816 RESID 452 (Q): HA 4.560 4.560 4.133 0.427 RESID 452 (Q): C 177.270 177.270 176.056 1.214 RESID 452 (Q): CA 54.330 54.330 55.425 -1.095 RESID 452 (Q): CB 30.580 30.580 28.833 1.747 RESID 452 (Q): H 8.830 8.830 8.031 0.799 RESID 453 (L): N 123.880 123.880 119.199 4.681 RESID 453 (L): HA 3.460 3.460 4.368 -0.908 RESID 453 (L): C 178.170 178.170 178.130 0.040 RESID 453 (L): CA 57.400 57.400 57.402 -0.002 RESID 453 (L): CB 40.780 40.780 41.161 -0.381 RESID 453 (L): H 8.570 8.570 8.438 0.132 RESID 454 (N): N 113.340 113.340 116.353 -3.013 RESID 454 (N): HA 4.490 4.490 4.634 -0.144 RESID 454 (N): C 175.180 175.180 175.208 -0.028 RESID 454 (N): CA 54.530 54.530 53.578 0.952 RESID 454 (N): CB 37.310 37.310 36.644 0.666 RESID 454 (N): H 8.250 8.250 8.362 -0.112 RESID 455 (D): N 116.700 116.700 121.774 -5.074 RESID 455 (D): HA 4.500 4.500 4.552 -0.052 RESID 455 (D): C 176.370 176.370 176.612 -0.242 RESID 455 (D): CA 55.820 55.820 56.459 -0.639 RESID 455 (D): CB 41.070 41.070 41.853 -0.783 RESID 455 (D): H 7.540 7.540 8.679 -1.139 RESID 456 (L): N 118.870 118.870 118.394 0.476 RESID 456 (L): HA 4.290 4.290 4.511 -0.221 RESID 456 (L): C 176.110 176.110 176.795 -0.685 RESID 456 (L): CA 55.720 55.720 56.067 -0.347 RESID 456 (L): CB 43.550 43.550 41.903 1.647 RESID 456 (L): H 7.540 7.540 8.177 -0.637 RESID 457 (L): N 119.550 119.550 120.995 -1.445 RESID 457 (L): HA 4.470 4.470 4.274 0.196 RESID 457 (L): C 175.030 175.030 175.641 -0.611 RESID 457 (L): CA 53.140 53.140 55.634 -2.494 RESID 457 (L): CB 44.540 44.540 42.222 2.318 RESID 457 (L): H 7.770 7.770 8.069 -0.299 RESID 458 (K): N 119.380 119.380 121.918 -2.538 RESID 458 (K): HA 4.350 4.350 4.631 -0.281 RESID 458 (K): C 175.560 175.560 175.774 -0.214 RESID 458 (K): CA 53.240 53.240 55.129 -1.889 RESID 458 (K): CB 33.850 33.850 34.403 -0.553 RESID 458 (K): H 7.330 7.330 8.062 -0.732 RESID 459 (E): N 118.410 118.410 120.414 -2.004 RESID 459 (E): HA 3.930 3.930 4.391 -0.461 RESID 459 (E): C 178.260 178.260 175.881 2.379 RESID 459 (E): CA 57.790 57.790 57.642 0.148 RESID 459 (E): CB 29.400 29.400 29.166 0.234 RESID 459 (E): H 8.240 8.240 8.975 -0.735 RESID 460 (G): N 112.360 112.360 107.891 4.469 RESID 460 (G): C 173.170 173.170 172.653 0.517 RESID 460 (G): CA 46.320 46.320 45.474 0.846 RESID 460 (G): H 9.010 9.010 8.643 0.367 RESID 461 (Q): N 114.220 114.220 116.176 -1.956 RESID 461 (Q): HA 5.720 5.720 4.748 0.972 RESID 461 (Q): C 174.610 174.610 173.422 1.188 RESID 461 (Q): CA 53.140 53.140 53.790 -0.650 RESID 461 (Q): CB 31.570 31.570 32.593 -1.023 RESID 461 (Q): H 7.480 7.480 7.515 -0.035 RESID 462 (A): N 121.530 121.530 122.279 -0.749 RESID 462 (A): HA 5.500 5.500 5.214 0.286 RESID 462 (A): C 175.350 175.350 175.244 0.106 RESID 462 (A): CA 50.180 50.180 50.317 -0.137 RESID 462 (A): CB 23.760 23.760 22.277 1.483 RESID 462 (A): H 9.290 9.290 8.562 0.728 RESID 463 (M): N 121.620 121.620 121.342 0.278 RESID 463 (M): HA 5.030 5.030 5.346 -0.316 RESID 463 (M): C 174.100 174.100 174.524 -0.424 RESID 463 (M): CA 53.640 53.640 53.181 0.459 RESID 463 (M): CB 35.530 35.530 36.444 -0.914 RESID 463 (M): H 8.930 8.930 8.920 0.010 RESID 464 (I): N 128.440 128.440 124.089 4.351 RESID 464 (I): HA 4.730 4.730 4.459 0.271 RESID 464 (I): C 173.160 173.160 172.401 0.759 RESID 464 (I): CA 57.300 57.300 59.250 -1.950 RESID 464 (I): CB 36.520 36.520 41.285 -4.765 RESID 464 (I): H 8.950 8.950 8.316 0.634 RESID 465 (R): N 125.870 125.870 128.772 -2.902 RESID 465 (R): HA 5.040 5.040 5.459 -0.419 RESID 465 (R): C 175.820 175.820 175.024 0.796 RESID 465 (R): CA 54.030 54.030 53.708 0.322 RESID 465 (R): CB 34.340 34.340 33.860 0.480 RESID 465 (R): H 8.650 8.650 8.952 -0.302 RESID 466 (F): N 125.750 125.750 123.613 2.137 RESID 466 (F): HA 4.810 4.810 4.810 -0.000 RESID 466 (F): C 175.730 175.730 176.133 -0.403 RESID 466 (F): CA 58.780 58.780 57.345 1.435 RESID 466 (F): CB 39.880 39.880 40.303 -0.423 RESID 466 (F): H 9.030 9.030 8.972 0.058 RESID 467 (Q): N 117.830 117.830 118.791 -0.961 RESID 467 (Q): HA 4.160 4.160 4.073 0.087 RESID 467 (Q): C 176.420 176.420 175.526 0.894 RESID 467 (Q): CA 58.560 58.560 57.633 0.927 RESID 467 (Q): CB 29.850 29.850 29.205 0.645 RESID 467 (Q): H 10.380 10.380 9.004 1.376 RESID 468 (N): N 107.540 107.540 113.313 -5.773 RESID 468 (N): HA 4.720 4.720 4.868 -0.148 RESID 468 (N): C 175.230 175.230 174.559 0.671 RESID 468 (N): CA 52.650 52.650 52.441 0.209 RESID 468 (N): CB 39.880 39.880 41.350 -1.470 RESID 468 (N): H 7.640 7.640 7.634 0.006 RESID 469 (S): N 115.180 115.180 118.621 -3.441 RESID 469 (S): HA 4.420 4.420 4.230 0.190 RESID 469 (S): C 176.800 176.800 175.479 1.321 RESID 469 (S): CA 60.070 60.070 61.394 -1.324 RESID 469 (S): CB 63.240 63.240 63.414 -0.174 RESID 469 (S): H 8.950 8.950 8.788 0.162 RESID 470 (D): N 123.980 123.980 121.623 2.357 RESID 470 (D): HA 4.360 4.360 4.256 0.104 RESID 470 (D): C 178.580 178.580 178.390 0.190 RESID 470 (D): CA 57.400 57.400 57.463 -0.063 RESID 470 (D): CB 40.180 40.180 39.743 0.437 RESID 470 (D): H 8.100 8.100 8.782 -0.682 RESID 471 (E): N 118.670 118.670 120.385 -1.715 RESID 471 (E): HA 3.350 3.350 3.636 -0.286 RESID 471 (E): C 176.700 176.700 178.399 -1.699 RESID 471 (E): CA 59.540 59.540 59.144 0.396 RESID 471 (E): CB 28.190 28.190 28.774 -0.584 RESID 471 (E): H 8.060 8.060 8.179 -0.119 RESID 472 (Q): N 119.700 119.700 118.654 1.046 RESID 472 (Q): HA 4.470 4.470 2.520 1.950 RESID 472 (Q): C 177.220 177.220 177.846 -0.626 RESID 472 (Q): CA 60.470 60.470 57.958 2.512 RESID 472 (Q): CB 27.220 27.220 27.589 -0.369 RESID 472 (Q): H 7.290 7.290 7.460 -0.170 RESID 473 (R): N 117.140 117.140 119.185 -2.045 RESID 473 (R): HA 3.680 3.680 3.798 -0.118 RESID 473 (R): C 180.000 180.000 178.618 1.382 RESID 473 (R): CA 59.480 59.480 59.185 0.295 RESID 473 (R): CB 29.790 29.790 29.808 -0.018 RESID 473 (R): H 7.530 7.530 7.734 -0.204 RESID 474 (L): N 120.880 120.880 119.923 0.957 RESID 474 (L): HA 3.850 3.850 3.986 -0.136 RESID 474 (L): C 179.900 179.900 179.282 0.618 RESID 474 (L): CA 57.500 57.500 58.689 -1.189 RESID 474 (L): CB 40.780 40.780 41.907 -1.127 RESID 474 (L): H 7.610 7.610 8.052 -0.442 RESID 475 (A): N 123.820 123.820 120.191 3.629 RESID 475 (A): HA 3.830 3.830 4.233 -0.403 RESID 475 (A): C 179.610 179.610 179.706 -0.096 RESID 475 (A): CA 55.820 55.820 55.045 0.775 RESID 475 (A): CB 18.610 18.610 18.422 0.188 RESID 475 (A): H 8.100 8.100 7.836 0.264 RESID 476 (I): N 115.850 115.850 120.471 -4.621 RESID 476 (I): HA 3.510 3.510 3.680 -0.170 RESID 476 (I): C 177.940 177.940 177.153 0.787 RESID 476 (I): CA 64.420 64.420 64.983 -0.563 RESID 476 (I): CB 37.010 37.010 38.187 -1.177 RESID 476 (I): H 7.800 7.800 8.138 -0.338 RESID 477 (Q): N 118.010 118.010 119.266 -1.256 RESID 477 (Q): HA 3.880 3.880 3.826 0.054 RESID 477 (Q): C 178.710 178.710 177.704 1.006 RESID 477 (Q): CA 58.880 58.880 59.029 -0.149 RESID 477 (Q): CB 28.310 28.310 28.483 -0.173 RESID 477 (Q): H 7.740 7.740 8.522 -0.782 RESID 478 (K): N 118.840 118.840 118.493 0.347 RESID 478 (K): HA 3.850 3.850 4.140 -0.290 RESID 478 (K): C 177.450 177.450 179.150 -1.700 RESID 478 (K): CA 58.390 58.390 59.015 -0.625 RESID 478 (K): CB 32.270 32.270 32.680 -0.410 RESID 478 (K): H 7.770 7.770 7.505 0.265 RESID 479 (L): N 116.700 116.700 120.256 -3.556 RESID 479 (L): HA 4.460 4.460 4.054 0.406 RESID 479 (L): C 175.930 175.930 178.741 -2.811 RESID 479 (L): CA 58.590 58.590 57.059 1.531 RESID 479 (L): CB 39.390 39.390 41.775 -2.385 RESID 479 (L): H 7.440 7.440 7.485 -0.045 RESID 480 (L): C 173.840 173.840 177.264 -3.424 RESID 480 (L): CA 61.390 61.390 56.947 4.443 RESID 480 (L): CB 38.440 38.440 42.393 -3.953 RESID 481 (N): N 122.370 122.370 116.301 6.069 RESID 481 (N): C 177.050 177.050 174.417 2.633 RESID 481 (N): CA 53.190 53.190 55.829 -2.639 RESID 481 (N): CB 38.700 38.700 36.811 1.889 RESID 481 (N): H 8.470 8.470 8.003 0.467 RESID 485 (N): HA 4.670 4.670 4.440 0.230 RESID 485 (N): CA 53.440 53.440 54.011 -0.571 RESID 485 (N): CB 38.640 38.640 39.098 -0.458 RESID 486 (K): N 120.240 120.240 120.470 -0.230 RESID 486 (K): HA 4.260 4.260 4.412 -0.152 RESID 486 (K): C 176.130 176.130 176.379 -0.249 RESID 486 (K): CA 56.120 56.120 55.772 0.348 RESID 486 (K): CB 29.270 29.270 32.921 -3.651 RESID 486 (K): H 8.170 8.170 8.245 -0.075 RESID 487 (L): N 121.280 121.280 122.952 -1.672 RESID 487 (L): HA 4.050 4.050 4.332 -0.282 RESID 487 (L): C 176.060 176.060 176.628 -0.568 RESID 487 (L): CA 61.460 61.460 55.443 6.017 RESID 487 (L): CB 38.500 38.500 41.589 -3.089 RESID 487 (L): H 8.040 8.040 8.421 -0.382 RESID 488 (Q): N 123.190 123.190 119.761 3.429 RESID 488 (Q): HA 5.170 5.170 4.680 0.490 RESID 488 (Q): C 172.170 172.170 174.510 -2.340 RESID 488 (Q): CA 54.070 54.070 54.603 -0.533 RESID 488 (Q): CB 33.270 33.270 32.627 0.643 RESID 488 (Q): H 8.110 8.110 8.241 -0.131 RESID 489 (I): N 116.500 116.500 122.119 -5.619 RESID 489 (I): HA 4.470 4.470 4.466 0.004 RESID 489 (I): C 171.910 171.910 173.366 -1.456 RESID 489 (I): CA 59.580 59.580 60.117 -0.536 RESID 489 (I): CB 42.660 42.660 42.949 -0.289 RESID 489 (I): H 8.620 8.620 8.924 -0.304 RESID 490 (E): N 128.900 128.900 128.407 0.493 RESID 490 (E): HA 4.900 4.900 5.126 -0.226 RESID 490 (E): C 175.760 175.760 175.361 0.399 RESID 490 (E): CA 55.220 55.220 55.229 -0.009 RESID 490 (E): CB 30.780 30.780 30.662 0.118 RESID 490 (E): H 8.470 8.470 8.539 -0.069 RESID 491 (I): N 126.060 126.060 122.090 3.970 RESID 491 (I): HA 4.010 4.010 4.531 -0.521 RESID 491 (I): C 174.900 174.900 175.791 -0.891 RESID 491 (I): CA 60.960 60.960 59.738 1.222 RESID 491 (I): CB 40.680 40.680 40.676 0.004 RESID 491 (I): H 8.800 8.800 8.882 -0.082 RESID 492 (R): N 126.620 126.620 128.912 -2.292 RESID 492 (R): HA 3.740 3.740 3.985 -0.245 RESID 492 (R): C 176.470 176.470 175.806 0.664 RESID 492 (R): CA 57.100 57.100 56.911 0.189 RESID 492 (R): CB 29.100 29.100 28.472 0.628 RESID 492 (R): H 9.060 9.060 9.308 -0.248 RESID 493 (G): N 103.390 103.390 104.268 -0.878 RESID 493 (G): C 173.460 173.460 173.439 0.021 RESID 493 (G): CA 45.620 45.620 45.301 0.319 RESID 493 (G): H 8.620 8.620 8.758 -0.138 RESID 494 (Q): N 120.430 120.430 117.717 2.713 RESID 494 (Q): HA 4.580 4.580 4.587 -0.007 RESID 494 (Q): C 174.240 174.240 174.416 -0.176 RESID 494 (Q): CA 53.390 53.390 53.555 -0.165 RESID 494 (Q): CB 31.020 31.020 32.016 -0.996 RESID 494 (Q): H 7.890 7.890 7.649 0.241 RESID 495 (I): N 124.090 124.090 121.931 2.159 RESID 495 (I): HA 3.940 3.940 4.072 -0.132 RESID 495 (I): C 176.390 176.390 176.161 0.229 RESID 495 (I): CA 61.260 61.260 61.280 -0.020 RESID 495 (I): CB 36.420 36.420 37.822 -1.402 RESID 495 (I): H 8.620 8.620 8.266 0.354 RESID 496 (C): N 129.840 129.840 127.301 2.539 RESID 496 (C): HA 4.580 4.580 4.649 -0.069 RESID 496 (C): C 173.630 173.630 173.240 0.390 RESID 496 (C): CA 58.170 58.170 56.989 1.181 RESID 496 (C): CB 28.580 28.580 32.039 -3.459 RESID 496 (C): H 9.150 9.150 9.122 0.028 RESID 497 (D): N 122.830 122.830 121.920 0.910 RESID 497 (D): HA 4.770 4.770 4.914 -0.144 RESID 497 (D): C 173.690 173.690 174.431 -0.741 RESID 497 (D): CA 55.620 55.620 54.289 1.331 RESID 497 (D): CB 42.460 42.460 43.394 -0.934 RESID 497 (D): H 7.520 7.520 8.320 -0.800 RESID 498 (V): N 118.890 118.890 123.342 -4.452 RESID 498 (V): HA 4.680 4.680 4.633 0.047 RESID 498 (V): C 174.020 174.020 173.831 0.189 RESID 498 (V): CA 60.520 60.520 59.889 0.631 RESID 498 (V): CB 33.660 33.660 35.585 -1.925 RESID 498 (V): H 7.550 7.550 7.775 -0.225 RESID 499 (I): N 127.760 127.760 127.168 0.592 RESID 499 (I): HA 4.300 4.300 4.540 -0.240 RESID 499 (I): C 175.520 175.520 175.409 0.111 RESID 499 (I): CA 59.640 59.640 60.605 -0.965 RESID 499 (I): CB 39.230 39.230 39.645 -0.415 RESID 499 (I): H 9.460 9.460 9.125 0.335 RESID 500 (S): N 119.210 119.210 121.291 -2.081 RESID 500 (S): HA 4.570 4.570 4.504 0.066 RESID 500 (S): C 173.560 173.560 173.718 -0.158 RESID 500 (S): CA 58.390 58.390 58.642 -0.252 RESID 500 (S): CB 64.520 64.520 63.370 1.150 RESID 500 (S): H 8.700 8.700 8.789 -0.089 RESID 501 (T): N 117.710 117.710 117.041 0.669 RESID 501 (T): HA 4.470 4.470 4.505 -0.035 RESID 501 (T): C 173.060 173.060 173.078 -0.018 RESID 501 (T): CA 60.270 60.270 61.946 -1.676 RESID 501 (T): CB 69.370 69.370 70.427 -1.057 RESID 501 (T): H 7.330 7.330 7.674 -0.344 RESID 502 (I): N 127.790 127.790 127.394 0.396 RESID 502 (I): HA 4.300 4.300 4.451 -0.151 RESID 502 (I): C 173.920 173.920 174.195 -0.275 RESID 502 (I): CA 56.710 56.710 56.946 -0.236 RESID 502 (I): CB 37.410 37.410 40.055 -2.645 RESID 502 (I): H 8.460 8.460 8.363 0.097 RESID 503 (P): HA 4.540 4.540 4.558 -0.018 RESID 503 (P): C 177.110 177.110 177.788 -0.678 RESID 503 (P): CA 63.140 63.140 62.188 0.952 RESID 503 (P): CB 33.060 33.060 32.638 0.422 RESID 504 (E): N 123.010 123.010 121.601 1.409 RESID 504 (E): HA 4.090 4.090 3.820 0.270 RESID 504 (E): C 178.540 178.540 178.283 0.257 RESID 504 (E): CA 60.270 60.270 60.721 -0.451 RESID 504 (E): CB 29.990 29.990 29.428 0.562 RESID 504 (E): H 8.820 8.820 8.865 -0.045 RESID 505 (D): N 117.450 117.450 118.309 -0.859 RESID 505 (D): HA 4.310 4.310 4.360 -0.050 RESID 505 (D): C 177.890 177.890 179.036 -1.146 RESID 505 (D): CA 57.100 57.100 57.682 -0.582 RESID 505 (D): CB 39.390 39.390 40.335 -0.945 RESID 505 (D): H 8.920 8.920 8.707 0.213 RESID 506 (E): N 121.960 121.960 119.045 2.915 RESID 506 (E): HA 4.040 4.040 4.229 -0.189 RESID 506 (E): C 178.590 178.590 178.662 -0.072 RESID 506 (E): CA 59.080 59.080 58.902 0.178 RESID 506 (E): CB 29.690 29.690 29.633 0.057 RESID 506 (E): H 7.140 7.140 7.550 -0.410 RESID 507 (E): N 120.960 120.960 121.545 -0.585 RESID 507 (E): HA 3.770 3.770 4.057 -0.287 RESID 507 (E): C 177.900 177.900 178.758 -0.858 RESID 507 (E): CA 60.370 60.370 60.207 0.163 RESID 507 (E): CB 29.990 29.990 29.608 0.382 RESID 507 (E): H 8.480 8.480 8.823 -0.343 RESID 508 (K): N 118.640 118.640 117.844 0.796 RESID 508 (K): HA 4.080 4.080 4.074 0.006 RESID 508 (K): C 179.300 179.300 179.343 -0.043 RESID 508 (K): CA 60.170 60.170 59.556 0.614 RESID 508 (K): CB 32.170 32.170 31.730 0.440 RESID 508 (K): H 8.300 8.300 8.485 -0.185 RESID 509 (N): N 117.400 117.400 119.121 -1.721 RESID 509 (N): HA 4.530 4.530 4.546 -0.016 RESID 509 (N): C 177.830 177.830 177.853 -0.023 RESID 509 (N): CA 55.820 55.820 56.213 -0.393 RESID 509 (N): CB 37.810 37.810 38.923 -1.113 RESID 509 (N): H 8.100 8.100 7.697 0.403 RESID 510 (Y): N 122.870 122.870 122.107 0.763 RESID 510 (Y): HA 4.080 4.080 4.329 -0.249 RESID 510 (Y): C 177.060 177.060 177.478 -0.418 RESID 510 (Y): CA 62.250 62.250 62.200 0.050 RESID 510 (Y): CB 37.610 37.610 38.520 -0.910 RESID 510 (Y): H 8.530 8.530 8.667 -0.137 RESID 511 (W): N 118.790 118.790 119.504 -0.714 RESID 511 (W): HA 4.130 4.130 3.999 0.131 RESID 511 (W): C 178.810 178.810 178.627 0.183 RESID 511 (W): CA 60.960 60.960 62.453 -1.493 RESID 511 (W): CB 28.760 28.760 29.438 -0.678 RESID 511 (W): H 8.400 8.400 9.118 -0.718 RESID 512 (N): N 118.220 118.220 116.833 1.387 RESID 512 (N): HA 4.510 4.510 4.450 0.060 RESID 512 (N): C 176.820 176.820 177.642 -0.822 RESID 512 (N): CA 56.040 56.040 56.144 -0.104 RESID 512 (N): CB 38.300 38.300 38.150 0.150 RESID 512 (N): H 8.200 8.200 8.271 -0.071 RESID 513 (Y): N 121.380 121.380 121.604 -0.224 RESID 513 (Y): HA 4.120 4.120 4.215 -0.095 RESID 513 (Y): C 177.060 177.060 177.697 -0.637 RESID 513 (Y): CA 60.800 60.800 61.127 -0.327 RESID 513 (Y): CB 37.610 37.610 38.304 -0.694 RESID 513 (Y): H 7.740 7.740 8.212 -0.472 RESID 514 (I): N 116.890 116.890 115.310 1.580 RESID 514 (I): HA 3.140 3.140 3.010 0.130 RESID 514 (I): C 178.210 178.210 177.757 0.453 RESID 514 (I): CA 62.740 62.740 64.347 -1.607 RESID 514 (I): CB 36.580 36.580 36.492 0.088 RESID 514 (I): H 7.750 7.750 8.482 -0.732 RESID 515 (K): N 118.990 118.990 120.313 -1.323 RESID 515 (K): HA 3.830 3.830 3.950 -0.120 RESID 515 (K): C 177.480 177.480 177.851 -0.371 RESID 515 (K): CA 58.380 58.380 58.819 -0.439 RESID 515 (K): CB 32.270 32.270 32.184 0.086 RESID 515 (K): H 7.720 7.720 8.001 -0.281 RESID 516 (F): N 116.320 116.320 119.026 -2.706 RESID 516 (F): HA 4.410 4.410 4.498 -0.088 RESID 516 (F): C 175.710 175.710 176.746 -1.036 RESID 516 (F): CA 58.450 58.450 58.755 -0.305 RESID 516 (F): CB 39.290 39.290 40.435 -1.145 RESID 516 (F): H 7.370 7.370 7.892 -0.522 RESID 517 (K): N 121.590 121.590 118.209 3.381 RESID 517 (K): HA 3.990 3.990 4.102 -0.112 RESID 517 (K): C 176.030 176.030 177.391 -1.361 RESID 517 (K): CA 56.410 56.410 58.193 -1.783 RESID 517 (K): CB 32.120 32.120 32.896 -0.776 RESID 517 (K): H 7.470 7.470 8.336 -0.866 RESID 518 (K): N 122.980 122.980 119.853 3.127 RESID 518 (K): HA 4.160 4.160 4.229 -0.069 RESID 518 (K): C 175.510 175.510 176.129 -0.619 RESID 518 (K): CA 56.210 56.210 56.133 0.077 RESID 518 (K): CB 32.760 32.760 34.190 -1.430 RESID 518 (K): H 8.160 8.160 8.134 0.026 N HA C CA CB H RESID 370 (S): 1.067 -0.416 -0.276 0.596 -0.462 -0.042 RESID 371 (I): 0.860 0.106 0.063 -0.747 0.630 -0.614 RESID 372 (D): 4.028 -0.293 1.589 1.051 -0.830 0.284 RESID 373 (V): -0.119 -0.230 0.441 0.952 -0.971 -0.170 RESID 374 (E): -0.304 -0.689 0.255 0.590 -1.139 -0.172 RESID 375 (I): 4.833 -1.724 -0.254 0.935 -0.755 -0.326 RESID 376 (K): 4.434 -0.326 -1.291 -1.150 0.435 -2.387 RESID 377 (Q): 1.258 -0.083 -0.586 -1.115 0.502 -0.265 RESID 378 (N): -0.847 0.299 -3.362 -0.395 0.238 0.882 RESID 379 (C): -7.598 0.397 0.502 1.492 4.419 0.087 RESID 380 (L): -0.566 0.247 3.647 0.817 -1.861 0.559 RESID 381 (I): -5.556 0.036 -0.624 1.826 -0.445 0.571 RESID 382 (K): -0.089 0.320 0.275 -0.379 0.789 0.082 RESID 383 (I): 2.116 -0.260 1.815 0.764 -1.611 0.825 RESID 384 (I): -3.843 0.475 -1.178 1.076 0.636 -0.213 RESID 385 (N): -2.801 -0.063 0.650 0.076 -0.689 -0.552 RESID 386 (I): 0.287 0.006 1.986 2.034 -0.494 1.368 RESID 387 (P): ----- -0.292 1.873 0.972 -1.012 ----- RESID 388 (Q): 2.231 0.071 -1.309 -0.451 -0.267 0.441 RESID 389 (G): -0.164 ----- 0.005 -0.818 ----- 0.360 RESID 390 (T): -0.632 0.021 0.934 -0.062 -1.044 -0.551 RESID 391 (L): 7.357 0.453 1.054 1.318 -0.678 1.643 RESID 392 (K): 4.925 -0.431 0.435 1.989 0.262 1.498 RESID 393 (A): -5.676 -0.036 1.037 -0.267 0.302 0.231 RESID 394 (E): -2.492 -0.131 0.093 0.169 0.956 -0.468 RESID 395 (V): 1.756 -0.443 -1.085 -0.028 -0.406 -0.001 RESID 396 (V): -2.653 -0.307 -0.965 -0.110 0.226 -0.159 RESID 397 (L): -1.896 -0.105 -0.548 0.365 1.239 -0.630 RESID 398 (A): -2.910 -0.011 0.405 -0.212 0.031 -0.789 RESID 399 (V): 1.602 -0.607 0.285 -0.623 -0.432 0.081 RESID 400 (R): 2.997 0.210 0.292 0.870 0.554 0.062 RESID 401 (H): -2.466 0.132 -0.252 -0.126 0.870 -0.743 RESID 402 (L): -3.620 -0.081 -0.453 -0.418 -2.040 0.384 RESID 403 (G): -0.670 ----- 0.384 0.434 ----- -0.934 RESID 404 (Y): -0.112 0.023 2.994 -0.301 -1.476 0.416 RESID 405 (E): 3.488 -0.127 0.915 1.939 0.592 0.820 RESID 406 (F): -3.730 0.128 -2.201 0.752 0.003 0.614 RESID 407 (Y): -2.286 -0.048 -1.316 -1.777 3.280 -0.181 RESID 408 (C): ----- 0.510 -0.820 -0.644 -1.590 ----- RESID 409 (D): 5.683 0.183 -0.786 0.832 -0.136 -0.044 RESID 410 (Y): 2.591 -0.521 -1.477 0.935 2.613 0.077 RESID 411 (I): 6.713 -0.299 -1.044 0.887 -3.687 -0.010 RESID 412 (D): 1.340 -0.279 0.454 -0.257 0.210 -0.473 RESID 413 (E): -2.080 0.071 -1.196 -0.346 -0.011 -0.307 RESID 414 (N): -0.886 0.067 1.487 1.009 1.572 0.075 RESID 415 (S): -0.094 -0.044 -0.311 0.916 -0.832 0.095 RESID 416 (N): -1.377 -0.115 4.143 -0.422 1.262 -0.787 RESID 417 (Q): -0.002 ----- 1.229 -0.226 2.502 -0.516 RESID 418 (I): -0.821 ----- 0.680 1.960 -3.114 -0.277 RESID 419 (N): -0.547 0.108 1.102 -0.085 -0.293 -0.155 RESID 444 (L): 0.651 -0.473 2.098 0.806 -2.030 0.219 RESID 445 (I): -2.449 -0.296 1.988 0.512 -2.134 -0.532 RESID 446 (Q): -4.346 -0.370 1.246 0.750 -2.326 0.069 RESID 447 (Q): 0.216 0.250 -1.361 -3.116 0.805 -0.402 RESID 448 (D): 3.138 -0.019 -1.018 -1.474 0.607 0.067 RESID 449 (Q): -0.455 -0.260 0.177 1.413 0.965 -0.025 RESID 450 (H): -0.649 -0.626 -0.586 0.114 -0.686 -0.053 RESID 451 (P): ----- 0.029 0.578 0.536 0.031 ----- RESID 452 (Q): -0.816 0.427 1.214 -1.095 1.747 0.799 RESID 453 (L): 4.681 -0.908 0.040 -0.002 -0.381 0.132 RESID 454 (N): -3.013 -0.144 -0.028 0.952 0.666 -0.112 RESID 455 (D): -5.074 -0.052 -0.242 -0.639 -0.783 -1.139 RESID 456 (L): 0.476 -0.221 -0.685 -0.347 1.647 -0.637 RESID 457 (L): -1.445 0.196 -0.611 -2.494 2.318 -0.299 RESID 458 (K): -2.538 -0.281 -0.214 -1.889 -0.553 -0.732 RESID 459 (E): -2.004 -0.461 2.379 0.148 0.234 -0.735 RESID 460 (G): 4.469 ----- 0.517 0.846 ----- 0.367 RESID 461 (Q): -1.956 0.972 1.188 -0.650 -1.023 -0.035 RESID 462 (A): -0.749 0.286 0.106 -0.137 1.483 0.728 RESID 463 (M): 0.278 -0.316 -0.424 0.459 -0.914 0.010 RESID 464 (I): 4.351 0.271 0.759 -1.950 -4.765 0.634 RESID 465 (R): -2.902 -0.419 0.796 0.322 0.480 -0.302 RESID 466 (F): 2.137 -0.000 -0.403 1.435 -0.423 0.058 RESID 467 (Q): -0.961 0.087 0.894 0.927 0.645 1.376 RESID 468 (N): -5.773 -0.148 0.671 0.209 -1.470 0.006 RESID 469 (S): -3.441 0.190 1.321 -1.324 -0.174 0.162 RESID 470 (D): 2.357 0.104 0.190 -0.063 0.437 -0.682 RESID 471 (E): -1.715 -0.286 -1.699 0.396 -0.584 -0.119 RESID 472 (Q): 1.046 1.950 -0.626 2.512 -0.369 -0.170 RESID 473 (R): -2.045 -0.118 1.382 0.295 -0.018 -0.204 RESID 474 (L): 0.957 -0.136 0.618 -1.189 -1.127 -0.442 RESID 475 (A): 3.629 -0.403 -0.096 0.775 0.188 0.264 RESID 476 (I): -4.621 -0.170 0.787 -0.563 -1.177 -0.338 RESID 477 (Q): -1.256 0.054 1.006 -0.149 -0.173 -0.782 RESID 478 (K): 0.347 -0.290 -1.700 -0.625 -0.410 0.265 RESID 479 (L): -3.556 0.406 -2.811 1.531 -2.385 -0.045 RESID 480 (L): ----- ----- -3.424 4.443 -3.953 ----- RESID 481 (N): 6.069 ----- 2.633 -2.639 1.889 0.467 RESID 485 (N): ----- 0.230 ----- -0.571 -0.458 ----- RESID 486 (K): -0.230 -0.152 -0.249 0.348 -3.651 -0.075 RESID 487 (L): -1.672 -0.282 -0.568 6.017 -3.089 -0.382 RESID 488 (Q): 3.429 0.490 -2.340 -0.533 0.643 -0.131 RESID 489 (I): -5.619 0.004 -1.456 -0.536 -0.289 -0.304 RESID 490 (E): 0.493 -0.226 0.399 -0.009 0.118 -0.069 RESID 491 (I): 3.970 -0.521 -0.891 1.222 0.004 -0.082 RESID 492 (R): -2.292 -0.245 0.664 0.189 0.628 -0.248 RESID 493 (G): -0.878 ----- 0.021 0.319 ----- -0.138 RESID 494 (Q): 2.713 -0.007 -0.176 -0.165 -0.996 0.241 RESID 495 (I): 2.159 -0.132 0.229 -0.020 -1.402 0.354 RESID 496 (C): 2.539 -0.069 0.390 1.181 -3.459 0.028 RESID 497 (D): 0.910 -0.144 -0.741 1.331 -0.934 -0.800 RESID 498 (V): -4.452 0.047 0.189 0.631 -1.925 -0.225 RESID 499 (I): 0.592 -0.240 0.111 -0.965 -0.415 0.335 RESID 500 (S): -2.081 0.066 -0.158 -0.252 1.150 -0.089 RESID 501 (T): 0.669 -0.035 -0.018 -1.676 -1.057 -0.344 RESID 502 (I): 0.396 -0.151 -0.275 -0.236 -2.645 0.097 RESID 503 (P): ----- -0.018 -0.678 0.952 0.422 ----- RESID 504 (E): 1.409 0.270 0.257 -0.451 0.562 -0.045 RESID 505 (D): -0.859 -0.050 -1.146 -0.582 -0.945 0.213 RESID 506 (E): 2.915 -0.189 -0.072 0.178 0.057 -0.410 RESID 507 (E): -0.585 -0.287 -0.858 0.163 0.382 -0.343 RESID 508 (K): 0.796 0.006 -0.043 0.614 0.440 -0.185 RESID 509 (N): -1.721 -0.016 -0.023 -0.393 -1.113 0.403 RESID 510 (Y): 0.763 -0.249 -0.418 0.050 -0.910 -0.137 RESID 511 (W): -0.714 0.131 0.183 -1.493 -0.678 -0.718 RESID 512 (N): 1.387 0.060 -0.822 -0.104 0.150 -0.071 RESID 513 (Y): -0.224 -0.095 -0.637 -0.327 -0.694 -0.472 RESID 514 (I): 1.580 0.130 0.453 -1.607 0.088 -0.732 RESID 515 (K): -1.323 -0.120 -0.371 -0.439 0.086 -0.281 RESID 516 (F): -2.706 -0.088 -1.036 -0.305 -1.145 -0.522 RESID 517 (K): 3.381 -0.112 -1.361 -1.783 -0.776 -0.866 RESID 518 (K): 3.127 -0.069 -0.619 0.077 -1.430 0.026 DATA CS_STAT_INFO N RMS: 2.854 ppm Count: 117 Average Difference: 0.050 +/- 2.866 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 123 Average Difference: 0.056 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.220 ppm Count: 122 Average Difference: -0.049 +/- 1.224 ppm DATA CS_STAT_INFO CA RMS: 1.205 ppm Count: 123 Average Difference: -0.140 +/- 1.202 ppm DATA CS_STAT_INFO CB RMS: 1.453 ppm Count: 119 Average Difference: 0.341 +/- 1.419 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 117 Average Difference: 0.072 +/- 0.546 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 369 (V): N 121.230 121.230 120.824 0.406 RESID 369 (V): HA 4.100 4.100 4.479 -0.379 RESID 369 (V): C 175.940 175.940 174.634 1.306 RESID 369 (V): CA 62.050 62.050 61.344 0.706 RESID 369 (V): CB 32.770 32.770 33.224 -0.454 RESID 369 (V): H 8.090 8.090 7.921 0.169 RESID 370 (S): N 119.420 119.420 117.453 1.967 RESID 370 (S): HA 4.410 4.410 4.871 -0.461 RESID 370 (S): C 174.320 174.320 174.572 -0.252 RESID 370 (S): CA 58.120 58.120 57.511 0.609 RESID 370 (S): CB 63.670 63.670 64.530 -0.860 RESID 370 (S): H 8.280 8.280 8.264 0.016 RESID 371 (I): N 122.200 122.200 121.467 0.733 RESID 371 (I): HA 4.110 4.110 3.955 0.155 RESID 371 (I): C 175.560 175.560 175.620 -0.060 RESID 371 (I): CA 61.090 61.090 62.001 -0.911 RESID 371 (I): CB 38.990 38.990 38.375 0.615 RESID 371 (I): H 8.080 8.080 8.585 -0.505 RESID 372 (D): N 124.040 124.040 120.041 3.999 RESID 372 (D): HA 4.550 4.550 4.828 -0.278 RESID 372 (D): C 175.960 175.960 174.677 1.283 RESID 372 (D): CA 54.390 54.390 53.232 1.158 RESID 372 (D): CB 41.190 41.190 41.873 -0.683 RESID 372 (D): H 8.250 8.250 7.997 0.253 RESID 373 (V): N 119.830 119.830 118.694 1.136 RESID 373 (V): HA 4.030 4.030 4.276 -0.246 RESID 373 (V): C 175.230 175.230 175.097 0.133 RESID 373 (V): CA 61.950 61.950 61.353 0.597 RESID 373 (V): CB 32.870 32.870 34.673 -1.803 RESID 373 (V): H 7.930 7.930 8.209 -0.279 RESID 374 (E): N 124.720 124.720 125.657 -0.937 RESID 374 (E): HA 4.120 4.120 4.737 -0.617 RESID 374 (E): C 175.510 175.510 175.564 -0.054 RESID 374 (E): CA 55.920 55.920 55.355 0.565 RESID 374 (E): CB 30.380 30.380 31.883 -1.503 RESID 374 (E): H 8.190 8.190 8.461 -0.271 RESID 375 (I): N 122.280 122.280 118.011 4.269 RESID 375 (I): HA 2.690 2.690 4.324 -1.634 RESID 375 (I): C 175.380 175.380 175.943 -0.563 RESID 375 (I): CA 61.380 61.380 59.849 1.531 RESID 375 (I): CB 38.320 38.320 38.391 -0.071 RESID 375 (I): H 7.850 7.850 8.190 -0.340 RESID 376 (K): N 125.620 125.620 121.074 4.546 RESID 376 (K): HA 4.250 4.250 4.445 -0.195 RESID 376 (K): C 175.520 175.520 176.780 -1.260 RESID 376 (K): CA 54.580 54.580 55.716 -1.136 RESID 376 (K): CB 33.640 33.640 33.037 0.603 RESID 376 (K): H 6.030 6.030 8.243 -2.213 RESID 377 (Q): N 122.160 122.160 120.353 1.807 RESID 377 (Q): HA 4.220 4.220 4.236 -0.016 RESID 377 (Q): C 176.290 176.290 176.997 -0.707 RESID 377 (Q): CA 56.500 56.500 57.472 -0.972 RESID 377 (Q): CB 30.100 30.100 29.351 0.749 RESID 377 (Q): H 8.370 8.370 8.536 -0.166 RESID 378 (N): N 117.500 117.500 118.137 -0.637 RESID 378 (N): HA 4.690 4.690 4.416 0.274 RESID 378 (N): C 173.390 173.390 176.784 -3.394 RESID 378 (N): CA 54.870 54.870 55.075 -0.205 RESID 378 (N): CB 37.650 37.650 37.895 -0.244 RESID 378 (N): H 9.420 9.420 8.297 1.123 RESID 379 (C): N 109.370 109.370 115.444 -6.074 RESID 379 (C): HA 4.620 4.620 4.173 0.447 RESID 379 (C): C 174.190 174.190 173.523 0.667 RESID 379 (C): CA 59.940 59.940 59.028 0.912 RESID 379 (C): CB 29.520 29.520 25.914 3.606 RESID 379 (C): H 8.360 8.360 8.217 0.143 RESID 380 (L): N 119.790 119.790 120.339 -0.549 RESID 380 (L): HA 5.800 5.800 5.572 0.228 RESID 380 (L): C 179.190 179.190 175.551 3.639 RESID 380 (L): CA 54.200 54.200 52.913 1.287 RESID 380 (L): CB 44.350 44.350 45.608 -1.258 RESID 380 (L): H 8.300 8.300 7.704 0.596 RESID 381 (I): N 111.700 111.700 117.111 -5.411 RESID 381 (I): HA 4.610 4.610 4.596 0.014 RESID 381 (I): C 172.220 172.220 172.927 -0.707 RESID 381 (I): CA 61.380 61.380 59.343 2.037 RESID 381 (I): CB 41.670 41.670 42.265 -0.595 RESID 381 (I): H 8.670 8.670 8.063 0.607 RESID 382 (K): N 122.500 122.500 122.224 0.276 RESID 382 (K): HA 5.410 5.410 4.882 0.528 RESID 382 (K): C 174.550 174.550 174.307 0.243 RESID 382 (K): CA 54.200 54.200 54.700 -0.500 RESID 382 (K): CB 37.460 37.460 36.497 0.963 RESID 382 (K): H 8.570 8.570 8.461 0.109 RESID 383 (I): N 126.610 126.610 124.809 1.801 RESID 383 (I): HA 4.740 4.740 5.139 -0.399 RESID 383 (I): C 175.430 175.430 173.575 1.855 RESID 383 (I): CA 60.130 60.130 59.307 0.823 RESID 383 (I): CB 40.330 40.330 42.228 -1.898 RESID 383 (I): H 9.150 9.150 8.222 0.928 RESID 384 (I): N 118.160 118.160 121.876 -3.716 RESID 384 (I): HA 5.250 5.250 5.144 0.106 RESID 384 (I): C 174.190 174.190 175.695 -1.505 RESID 384 (I): CA 59.940 59.940 58.671 1.269 RESID 384 (I): CB 41.380 41.380 41.230 0.150 RESID 384 (I): H 8.680 8.680 8.888 -0.208 RESID 385 (N): N 113.020 113.020 115.613 -2.593 RESID 385 (N): HA 4.300 4.300 4.420 -0.120 RESID 385 (N): C 175.050 175.050 173.913 1.137 RESID 385 (N): CA 54.200 54.200 53.975 0.225 RESID 385 (N): CB 36.700 36.700 37.669 -0.969 RESID 385 (N): H 8.210 8.210 8.784 -0.574 RESID 386 (I): N 122.070 122.070 121.952 0.118 RESID 386 (I): HA 4.190 4.190 4.267 -0.077 RESID 386 (I): C 176.090 176.090 174.000 2.090 RESID 386 (I): CA 60.610 60.610 57.907 2.703 RESID 386 (I): CB 38.710 38.710 39.305 -0.595 RESID 386 (I): H 9.080 9.080 7.620 1.460 RESID 387 (P): HA 4.240 4.240 4.475 -0.235 RESID 387 (P): C 177.890 177.890 175.676 2.214 RESID 387 (P): CA 63.040 63.040 62.311 0.729 RESID 387 (P): CB 31.800 31.800 32.598 -0.798 RESID 388 (Q): N 125.840 125.840 125.251 0.589 RESID 388 (Q): HA 4.170 4.170 4.061 0.109 RESID 388 (Q): C 176.820 176.820 177.977 -1.157 RESID 388 (Q): CA 57.640 57.640 57.320 0.320 RESID 388 (Q): CB 28.370 28.370 28.861 -0.491 RESID 388 (Q): H 8.820 8.820 8.488 0.332 RESID 389 (G): N 114.500 114.500 115.388 -0.888 RESID 389 (G): C 174.670 174.670 174.630 0.040 RESID 389 (G): CA 44.730 44.730 45.688 -0.959 RESID 389 (G): H 9.260 9.260 8.755 0.505 RESID 390 (T): N 117.920 117.920 118.808 -0.888 RESID 390 (T): HA 3.920 3.920 3.959 -0.039 RESID 390 (T): C 175.380 175.380 175.045 0.335 RESID 390 (T): CA 64.340 64.340 64.688 -0.348 RESID 390 (T): CB 68.170 68.170 68.760 -0.590 RESID 390 (T): H 7.470 7.470 7.909 -0.439 RESID 391 (L): N 131.720 131.720 126.983 4.737 RESID 391 (L): HA 4.740 4.740 4.443 0.297 RESID 391 (L): C 179.070 179.070 177.894 1.176 RESID 391 (L): CA 54.390 54.390 53.531 0.859 RESID 391 (L): CB 42.440 42.440 42.502 -0.062 RESID 391 (L): H 9.400 9.400 7.998 1.402 RESID 392 (K): N 125.440 125.440 119.852 5.588 RESID 392 (K): HA 3.480 3.480 3.868 -0.388 RESID 392 (K): C 178.260 178.260 178.398 -0.138 RESID 392 (K): CA 61.180 61.180 59.780 1.400 RESID 392 (K): CB 31.820 31.820 31.992 -0.172 RESID 392 (K): H 9.920 9.920 8.568 1.352 RESID 393 (A): N 117.000 117.000 121.225 -4.225 RESID 393 (A): HA 3.950 3.950 4.055 -0.105 RESID 393 (A): C 180.330 180.330 179.829 0.501 RESID 393 (A): CA 55.160 55.160 54.928 0.232 RESID 393 (A): CB 18.620 18.620 18.063 0.557 RESID 393 (A): H 8.710 8.710 8.317 0.393 RESID 394 (E): N 115.330 115.330 117.938 -2.608 RESID 394 (E): HA 3.950 3.950 4.137 -0.187 RESID 394 (E): C 179.170 179.170 179.140 0.030 RESID 394 (E): CA 58.790 58.790 58.504 0.286 RESID 394 (E): CB 29.900 29.900 29.034 0.866 RESID 394 (E): H 7.400 7.400 7.726 -0.326 RESID 395 (V): N 121.910 121.910 120.127 1.783 RESID 395 (V): HA 3.260 3.260 3.759 -0.499 RESID 395 (V): C 177.000 177.000 178.405 -1.405 RESID 395 (V): CA 66.450 66.450 66.362 0.088 RESID 395 (V): CB 31.240 31.240 31.064 0.176 RESID 395 (V): H 7.160 7.160 7.776 -0.616 RESID 396 (V): N 117.390 117.390 119.070 -1.680 RESID 396 (V): HA 3.450 3.450 3.877 -0.427 RESID 396 (V): C 177.000 177.000 178.533 -1.533 RESID 396 (V): CA 66.830 66.830 66.304 0.526 RESID 396 (V): CB 31.910 31.910 31.196 0.714 RESID 396 (V): H 8.130 8.130 8.467 -0.337 RESID 397 (L): N 118.760 118.760 122.210 -3.450 RESID 397 (L): HA 3.850 3.850 3.866 -0.016 RESID 397 (L): C 178.230 178.230 177.968 0.262 RESID 397 (L): CA 58.410 58.410 58.355 0.055 RESID 397 (L): CB 42.050 42.050 41.026 1.024 RESID 397 (L): H 7.840 7.840 7.986 -0.146 RESID 398 (A): N 118.670 118.670 121.279 -2.609 RESID 398 (A): HA 4.110 4.110 4.000 0.110 RESID 398 (A): C 179.970 179.970 179.507 0.463 RESID 398 (A): CA 54.780 54.780 55.180 -0.400 RESID 398 (A): CB 18.810 18.810 18.548 0.262 RESID 398 (A): H 7.060 7.060 8.198 -1.138 RESID 399 (V): N 117.170 117.170 116.208 0.962 RESID 399 (V): HA 3.380 3.380 4.038 -0.658 RESID 399 (V): C 179.020 179.020 178.645 0.375 RESID 399 (V): CA 64.910 64.910 65.088 -0.178 RESID 399 (V): CB 31.440 31.440 31.338 0.102 RESID 399 (V): H 7.620 7.620 7.507 0.113 RESID 400 (R): N 124.050 124.050 121.536 2.514 RESID 400 (R): HA 4.220 4.220 3.989 0.231 RESID 400 (R): C 178.560 178.560 178.485 0.075 RESID 400 (R): CA 59.370 59.370 58.660 0.710 RESID 400 (R): CB 29.810 29.810 29.061 0.748 RESID 400 (R): H 8.900 8.900 8.645 0.255 RESID 401 (H): N 116.670 116.670 118.002 -1.332 RESID 401 (H): HA 4.390 4.390 4.279 0.111 RESID 401 (H): C 176.570 176.570 177.296 -0.726 RESID 401 (H): CA 58.440 58.440 58.544 -0.104 RESID 401 (H): CB 30.380 30.380 29.350 1.030 RESID 401 (H): H 7.310 7.310 8.592 -1.282 RESID 402 (L): N 115.950 115.950 119.826 -3.876 RESID 402 (L): HA 4.020 4.020 4.296 -0.276 RESID 402 (L): C 177.550 177.550 178.167 -0.617 RESID 402 (L): CA 56.500 56.500 57.143 -0.643 RESID 402 (L): CB 40.240 40.240 42.453 -2.213 RESID 402 (L): H 7.820 7.820 7.448 0.372 RESID 403 (G): N 101.040 101.040 101.658 -0.618 RESID 403 (G): C 173.610 173.610 173.366 0.244 RESID 403 (G): CA 45.590 45.590 45.259 0.331 RESID 403 (G): H 7.340 7.340 8.342 -1.002 RESID 404 (Y): N 119.000 119.000 119.200 -0.200 RESID 404 (Y): HA 4.890 4.890 4.734 0.156 RESID 404 (Y): C 176.570 176.570 173.672 2.898 RESID 404 (Y): CA 57.070 57.070 57.343 -0.273 RESID 404 (Y): CB 41.190 41.190 42.592 -1.402 RESID 404 (Y): H 8.090 8.090 7.794 0.296 RESID 405 (E): N 124.770 124.770 121.577 3.193 RESID 405 (E): HA 4.190 4.190 4.252 -0.062 RESID 405 (E): C 175.610 175.610 174.153 1.457 RESID 405 (E): CA 57.170 57.170 55.479 1.691 RESID 405 (E): CB 30.100 30.100 29.237 0.863 RESID 405 (E): H 9.620 9.620 8.720 0.900 RESID 406 (F): N 115.610 115.610 120.006 -4.396 RESID 406 (F): HA 5.060 5.060 4.755 0.305 RESID 406 (F): C 172.750 172.750 173.909 -1.159 RESID 406 (F): CA 55.920 55.920 55.612 0.307 RESID 406 (F): CB 40.620 40.620 39.948 0.672 RESID 406 (F): H 7.450 7.450 6.685 0.765 RESID 407 (Y): N 118.900 118.900 120.176 -1.276 RESID 407 (Y): HA 4.380 4.380 4.509 -0.129 RESID 407 (Y): C 174.700 174.700 176.035 -1.335 RESID 407 (Y): CA 56.500 56.500 57.365 -0.865 RESID 407 (Y): CB 40.810 40.810 37.367 3.442 RESID 407 (Y): H 8.730 8.730 8.175 0.555 RESID 408 (C): HA 5.350 5.350 4.903 0.447 RESID 408 (C): C 172.630 172.630 173.769 -1.139 RESID 408 (C): CA 56.430 56.430 57.218 -0.788 RESID 408 (C): CB 30.000 30.000 31.664 -1.664 RESID 409 (D): N 129.290 129.290 123.220 6.070 RESID 409 (D): HA 5.240 5.240 5.070 0.170 RESID 409 (D): C 173.840 173.840 174.592 -0.752 RESID 409 (D): CA 53.910 53.910 53.488 0.422 RESID 409 (D): CB 44.920 44.920 45.034 -0.114 RESID 409 (D): H 9.020 9.020 9.243 -0.223 RESID 410 (Y): N 122.830 122.830 121.080 1.750 RESID 410 (Y): HA 4.800 4.800 4.807 -0.007 RESID 410 (Y): C 172.800 172.800 174.053 -1.253 RESID 410 (Y): CA 57.170 57.170 57.304 -0.134 RESID 410 (Y): CB 42.630 42.630 39.756 2.874 RESID 410 (Y): H 8.500 8.500 8.619 -0.119 RESID 411 (I): N 128.910 128.910 122.454 6.456 RESID 411 (I): HA 3.860 3.860 4.038 -0.178 RESID 411 (I): C 173.280 173.280 174.328 -1.048 RESID 411 (I): CA 60.510 60.510 59.531 0.979 RESID 411 (I): CB 37.270 37.270 40.831 -3.561 RESID 411 (I): H 7.880 7.880 7.667 0.213 RESID 412 (D): N 125.340 125.340 122.487 2.853 RESID 412 (D): HA 4.490 4.490 4.662 -0.172 RESID 412 (D): C 176.670 176.670 175.922 0.748 RESID 412 (D): CA 52.670 52.670 52.379 0.291 RESID 412 (D): CB 42.240 42.240 41.531 0.709 RESID 412 (D): H 7.770 7.770 8.061 -0.291 RESID 413 (E): N 119.050 119.050 119.636 -0.586 RESID 413 (E): HA 4.180 4.180 4.084 0.096 RESID 413 (E): C 176.590 176.590 176.585 0.005 RESID 413 (E): CA 57.360 57.360 57.075 0.285 RESID 413 (E): CB 30.000 30.000 28.793 1.207 RESID 413 (E): H 8.430 8.430 8.487 -0.057 RESID 414 (N): N 118.870 118.870 122.894 -4.024 RESID 414 (N): HA 4.710 4.710 4.471 0.239 RESID 414 (N): C 176.010 176.010 176.722 -0.712 RESID 414 (N): CA 53.820 53.820 55.230 -1.411 RESID 414 (N): CB 39.090 39.090 38.860 0.230 RESID 414 (N): H 8.540 8.540 8.392 0.148 RESID 415 (S): N 116.160 116.160 115.594 0.566 RESID 415 (S): HA 4.380 4.380 4.216 0.164 RESID 415 (S): C 174.540 174.540 174.128 0.412 RESID 415 (S): CA 59.370 59.370 60.059 -0.689 RESID 415 (S): CB 63.580 63.580 63.446 0.134 RESID 415 (S): H 8.100 8.100 8.233 -0.133 RESID 416 (N): N 120.250 120.250 120.167 0.083 RESID 416 (N): HA 4.460 4.460 4.504 -0.044 RESID 416 (N): C 179.190 179.190 175.002 4.188 RESID 416 (N): CA 53.530 53.530 53.842 -0.312 RESID 416 (N): CB 38.510 38.510 38.676 -0.166 RESID 416 (N): H 8.290 8.290 7.906 0.384 RESID 417 (Q): N 119.880 119.880 122.927 -3.047 RESID 417 (Q): C 176.110 176.110 175.035 1.075 RESID 417 (Q): CA 55.920 55.920 55.856 0.064 RESID 417 (Q): CB 29.240 29.240 29.795 -0.555 RESID 417 (Q): H 8.120 8.120 8.094 0.026 RESID 418 (I): N 120.870 120.870 113.374 7.496 RESID 418 (I): C 176.090 176.090 174.990 1.100 RESID 418 (I): CA 61.660 61.660 59.347 2.313 RESID 418 (I): CB 38.510 38.510 41.404 -2.894 RESID 418 (I): H 7.990 7.990 7.946 0.044 RESID 419 (N): N 122.310 122.310 122.482 -0.172 RESID 419 (N): HA 4.700 4.700 4.848 -0.148 RESID 419 (N): C 175.480 175.480 175.369 0.111 RESID 419 (N): CA 53.150 53.150 54.122 -0.972 RESID 419 (N): CB 38.710 38.710 39.293 -0.583 RESID 419 (N): H 8.420 8.420 8.629 -0.209 RESID 444 (L): N 121.140 121.140 121.592 -0.452 RESID 444 (L): HA 4.260 4.260 4.473 -0.213 RESID 444 (L): C 177.220 177.220 176.636 0.584 RESID 444 (L): CA 55.540 55.540 55.782 -0.242 RESID 444 (L): CB 42.150 42.150 41.340 0.810 RESID 444 (L): H 7.910 7.910 8.142 -0.232 RESID 445 (I): N 120.760 120.760 124.513 -3.753 RESID 445 (I): HA 4.110 4.110 4.336 -0.226 RESID 445 (I): C 176.160 176.160 174.277 1.883 RESID 445 (I): CA 61.180 61.180 60.558 0.622 RESID 445 (I): CB 38.420 38.420 41.117 -2.696 RESID 445 (I): H 7.910 7.910 8.319 -0.409 RESID 446 (Q): N 123.860 123.860 126.576 -2.716 RESID 446 (Q): HA 4.270 4.270 4.567 -0.297 RESID 446 (Q): C 175.830 175.830 174.539 1.291 RESID 446 (Q): CA 55.830 55.830 55.393 0.437 RESID 446 (Q): CB 29.330 29.330 29.315 0.015 RESID 446 (Q): H 8.310 8.310 8.322 -0.012 RESID 447 (Q): N 121.390 121.390 122.382 -0.992 RESID 447 (Q): HA 4.220 4.220 4.317 -0.097 RESID 447 (Q): C 175.620 175.620 175.630 -0.010 RESID 447 (Q): CA 56.110 56.110 56.136 -0.026 RESID 447 (Q): CB 29.620 29.620 30.004 -0.384 RESID 447 (Q): H 8.370 8.370 8.122 0.248 RESID 448 (D): N 120.410 120.410 122.432 -2.022 RESID 448 (D): HA 4.490 4.490 4.497 -0.007 RESID 448 (D): C 175.910 175.910 176.460 -0.550 RESID 448 (D): CA 54.390 54.390 56.049 -1.659 RESID 448 (D): CB 41.100 41.100 40.558 0.542 RESID 448 (D): H 8.250 8.250 8.575 -0.325 RESID 449 (Q): N 118.730 118.730 118.157 0.573 RESID 449 (Q): HA 4.140 4.140 4.389 -0.249 RESID 449 (Q): C 175.300 175.300 175.396 -0.096 RESID 449 (Q): CA 55.910 55.910 55.481 0.429 RESID 449 (Q): CB 29.000 29.000 29.140 -0.140 RESID 449 (Q): H 8.180 8.180 8.182 -0.002 RESID 450 (H): N 120.250 120.250 119.224 1.026 RESID 450 (H): HA 4.060 4.060 4.686 -0.626 RESID 450 (H): C 172.940 172.940 173.690 -0.750 RESID 450 (H): CA 54.030 54.030 53.962 0.068 RESID 450 (H): CB 29.590 29.590 30.900 -1.310 RESID 450 (H): H 7.990 7.990 7.857 0.133 RESID 451 (P): HA 4.380 4.380 4.504 -0.124 RESID 451 (P): C 176.340 176.340 175.748 0.592 RESID 451 (P): CA 63.250 63.250 62.651 0.599 RESID 451 (P): CB 32.190 32.190 32.937 -0.747 RESID 452 (Q): N 120.050 120.050 121.384 -1.334 RESID 452 (Q): HA 4.560 4.560 4.541 0.019 RESID 452 (Q): C 177.270 177.270 177.476 -0.206 RESID 452 (Q): CA 54.330 54.330 55.318 -0.988 RESID 452 (Q): CB 30.580 30.580 29.163 1.417 RESID 452 (Q): H 8.830 8.830 8.174 0.656 RESID 453 (L): N 123.880 123.880 118.864 5.016 RESID 453 (L): HA 3.460 3.460 4.201 -0.741 RESID 453 (L): C 178.170 178.170 178.303 -0.133 RESID 453 (L): CA 57.400 57.400 57.881 -0.481 RESID 453 (L): CB 40.780 40.780 40.771 0.009 RESID 453 (L): H 8.570 8.570 8.354 0.216 RESID 454 (N): N 113.340 113.340 115.866 -2.526 RESID 454 (N): HA 4.490 4.490 4.597 -0.107 RESID 454 (N): C 175.180 175.180 174.888 0.292 RESID 454 (N): CA 54.530 54.530 53.488 1.042 RESID 454 (N): CB 37.310 37.310 36.953 0.357 RESID 454 (N): H 8.250 8.250 8.425 -0.175 RESID 455 (D): N 116.700 116.700 120.825 -4.125 RESID 455 (D): HA 4.500 4.500 4.631 -0.131 RESID 455 (D): C 176.370 176.370 176.134 0.236 RESID 455 (D): CA 55.820 55.820 56.066 -0.245 RESID 455 (D): CB 41.070 41.070 42.477 -1.407 RESID 455 (D): H 7.540 7.540 8.480 -0.940 RESID 456 (L): N 118.870 118.870 118.317 0.553 RESID 456 (L): HA 4.290 4.290 4.498 -0.208 RESID 456 (L): C 176.110 176.110 176.037 0.073 RESID 456 (L): CA 55.720 55.720 55.312 0.408 RESID 456 (L): CB 43.550 43.550 43.932 -0.382 RESID 456 (L): H 7.540 7.540 8.449 -0.909 RESID 457 (L): N 119.550 119.550 118.430 1.120 RESID 457 (L): HA 4.470 4.470 4.427 0.043 RESID 457 (L): C 175.030 175.030 175.620 -0.590 RESID 457 (L): CA 53.140 53.140 53.870 -0.730 RESID 457 (L): CB 44.540 44.540 45.196 -0.656 RESID 457 (L): H 7.770 7.770 8.281 -0.511 RESID 458 (K): N 119.380 119.380 121.290 -1.910 RESID 458 (K): HA 4.350 4.350 4.420 -0.070 RESID 458 (K): C 175.560 175.560 176.168 -0.608 RESID 458 (K): CA 53.240 53.240 54.862 -1.622 RESID 458 (K): CB 33.850 33.850 33.889 -0.039 RESID 458 (K): H 7.330 7.330 8.459 -1.129 RESID 459 (E): N 118.410 118.410 122.939 -4.529 RESID 459 (E): HA 3.930 3.930 4.183 -0.253 RESID 459 (E): C 178.260 178.260 176.924 1.336 RESID 459 (E): CA 57.790 57.790 57.770 0.020 RESID 459 (E): CB 29.400 29.400 29.876 -0.476 RESID 459 (E): H 8.240 8.240 8.589 -0.349 RESID 460 (G): N 112.360 112.360 109.530 2.830 RESID 460 (G): C 173.170 173.170 172.271 0.899 RESID 460 (G): CA 46.320 46.320 44.773 1.548 RESID 460 (G): H 9.010 9.010 8.483 0.527 RESID 461 (Q): N 114.220 114.220 115.738 -1.518 RESID 461 (Q): HA 5.720 5.720 5.004 0.716 RESID 461 (Q): C 174.610 174.610 173.412 1.198 RESID 461 (Q): CA 53.140 53.140 54.290 -1.150 RESID 461 (Q): CB 31.570 31.570 32.109 -0.540 RESID 461 (Q): H 7.480 7.480 7.846 -0.366 RESID 462 (A): N 121.530 121.530 122.626 -1.096 RESID 462 (A): HA 5.500 5.500 5.213 0.287 RESID 462 (A): C 175.350 175.350 175.266 0.084 RESID 462 (A): CA 50.180 50.180 50.386 -0.206 RESID 462 (A): CB 23.760 23.760 22.319 1.441 RESID 462 (A): H 9.290 9.290 8.692 0.598 RESID 463 (M): N 121.620 121.620 121.175 0.445 RESID 463 (M): HA 5.030 5.030 5.321 -0.291 RESID 463 (M): C 174.100 174.100 174.551 -0.451 RESID 463 (M): CA 53.640 53.640 53.160 0.480 RESID 463 (M): CB 35.530 35.530 36.547 -1.017 RESID 463 (M): H 8.930 8.930 9.083 -0.153 RESID 464 (I): N 128.440 128.440 123.606 4.834 RESID 464 (I): HA 4.730 4.730 4.468 0.262 RESID 464 (I): C 173.160 173.160 172.424 0.736 RESID 464 (I): CA 57.300 57.300 59.395 -2.095 RESID 464 (I): CB 36.520 36.520 41.269 -4.748 RESID 464 (I): H 8.950 8.950 8.280 0.670 RESID 465 (R): N 125.870 125.870 129.173 -3.303 RESID 465 (R): HA 5.040 5.040 5.521 -0.481 RESID 465 (R): C 175.820 175.820 174.279 1.541 RESID 465 (R): CA 54.030 54.030 53.752 0.278 RESID 465 (R): CB 34.340 34.340 34.047 0.293 RESID 465 (R): H 8.650 8.650 9.106 -0.456 RESID 466 (F): N 125.750 125.750 122.266 3.484 RESID 466 (F): HA 4.810 4.810 4.827 -0.017 RESID 466 (F): C 175.730 175.730 176.791 -1.061 RESID 466 (F): CA 58.780 58.780 56.622 2.158 RESID 466 (F): CB 39.880 39.880 40.549 -0.669 RESID 466 (F): H 9.030 9.030 8.746 0.284 RESID 467 (Q): N 117.830 117.830 118.662 -0.832 RESID 467 (Q): HA 4.160 4.160 4.136 0.024 RESID 467 (Q): C 176.420 176.420 175.147 1.273 RESID 467 (Q): CA 58.560 58.560 57.558 1.002 RESID 467 (Q): CB 29.850 29.850 29.106 0.744 RESID 467 (Q): H 10.380 10.380 8.990 1.390 RESID 468 (N): N 107.540 107.540 113.998 -6.458 RESID 468 (N): HA 4.720 4.720 4.793 -0.073 RESID 468 (N): C 175.230 175.230 174.481 0.749 RESID 468 (N): CA 52.650 52.650 52.437 0.213 RESID 468 (N): CB 39.880 39.880 40.937 -1.057 RESID 468 (N): H 7.640 7.640 7.493 0.147 RESID 469 (S): N 115.180 115.180 116.380 -1.200 RESID 469 (S): HA 4.420 4.420 4.319 0.101 RESID 469 (S): C 176.800 176.800 175.939 0.861 RESID 469 (S): CA 60.070 60.070 61.168 -1.098 RESID 469 (S): CB 63.240 63.240 63.411 -0.171 RESID 469 (S): H 8.950 8.950 8.756 0.194 RESID 470 (D): N 123.980 123.980 122.685 1.295 RESID 470 (D): HA 4.360 4.360 4.212 0.148 RESID 470 (D): C 178.580 178.580 178.345 0.235 RESID 470 (D): CA 57.400 57.400 57.433 -0.033 RESID 470 (D): CB 40.180 40.180 39.916 0.264 RESID 470 (D): H 8.100 8.100 8.112 -0.012 RESID 471 (E): N 118.670 118.670 120.189 -1.519 RESID 471 (E): HA 3.350 3.350 3.590 -0.240 RESID 471 (E): C 176.700 176.700 178.327 -1.627 RESID 471 (E): CA 59.540 59.540 59.037 0.503 RESID 471 (E): CB 28.190 28.190 28.716 -0.526 RESID 471 (E): H 8.060 8.060 8.189 -0.129 RESID 472 (Q): N 119.700 119.700 118.803 0.897 RESID 472 (Q): HA 4.470 4.470 2.431 2.039 RESID 472 (Q): C 177.220 177.220 177.804 -0.584 RESID 472 (Q): CA 60.470 60.470 58.010 2.461 RESID 472 (Q): CB 27.220 27.220 27.675 -0.455 RESID 472 (Q): H 7.290 7.290 7.152 0.138 RESID 473 (R): N 117.140 117.140 118.971 -1.831 RESID 473 (R): HA 3.680 3.680 3.859 -0.179 RESID 473 (R): C 180.000 180.000 178.373 1.627 RESID 473 (R): CA 59.480 59.480 58.919 0.561 RESID 473 (R): CB 29.790 29.790 29.723 0.067 RESID 473 (R): H 7.530 7.530 7.813 -0.283 RESID 474 (L): N 120.880 120.880 120.031 0.849 RESID 474 (L): HA 3.850 3.850 3.984 -0.134 RESID 474 (L): C 179.900 179.900 179.817 0.083 RESID 474 (L): CA 57.500 57.500 58.629 -1.129 RESID 474 (L): CB 40.780 40.780 41.905 -1.125 RESID 474 (L): H 7.610 7.610 8.143 -0.533 RESID 475 (A): N 123.820 123.820 120.722 3.098 RESID 475 (A): HA 3.830 3.830 4.188 -0.358 RESID 475 (A): C 179.610 179.610 179.294 0.316 RESID 475 (A): CA 55.820 55.820 55.092 0.728 RESID 475 (A): CB 18.610 18.610 18.181 0.429 RESID 475 (A): H 8.100 8.100 8.150 -0.050 RESID 476 (I): N 115.850 115.850 120.700 -4.850 RESID 476 (I): HA 3.510 3.510 3.620 -0.110 RESID 476 (I): C 177.940 177.940 177.202 0.738 RESID 476 (I): CA 64.420 64.420 65.317 -0.897 RESID 476 (I): CB 37.010 37.010 38.085 -1.075 RESID 476 (I): H 7.800 7.800 7.968 -0.168 RESID 477 (Q): N 118.010 118.010 119.075 -1.065 RESID 477 (Q): HA 3.880 3.880 3.843 0.037 RESID 477 (Q): C 178.710 178.710 178.421 0.289 RESID 477 (Q): CA 58.880 58.880 59.233 -0.353 RESID 477 (Q): CB 28.310 28.310 28.464 -0.154 RESID 477 (Q): H 7.740 7.740 8.402 -0.661 RESID 478 (K): N 118.840 118.840 119.907 -1.067 RESID 478 (K): HA 3.850 3.850 4.169 -0.319 RESID 478 (K): C 177.450 177.450 179.539 -2.089 RESID 478 (K): CA 58.390 58.390 58.035 0.354 RESID 478 (K): CB 32.270 32.270 32.215 0.055 RESID 478 (K): H 7.770 7.770 7.433 0.337 RESID 479 (L): N 116.700 116.700 120.508 -3.808 RESID 479 (L): HA 4.460 4.460 3.951 0.509 RESID 479 (L): C 175.930 175.930 178.934 -3.004 RESID 479 (L): CA 58.590 58.590 57.909 0.681 RESID 479 (L): CB 39.390 39.390 41.766 -2.376 RESID 479 (L): H 7.440 7.440 8.081 -0.640 RESID 480 (L): C 173.840 173.840 178.209 -4.369 RESID 480 (L): CA 61.390 61.390 57.853 3.537 RESID 480 (L): CB 38.440 38.440 42.211 -3.771 RESID 481 (N): N 122.370 122.370 113.570 8.800 RESID 481 (N): C 177.050 177.050 175.370 1.680 RESID 481 (N): CA 53.190 53.190 55.616 -2.426 RESID 481 (N): CB 38.700 38.700 37.316 1.384 RESID 481 (N): H 8.470 8.470 8.058 0.412 RESID 485 (N): HA 4.670 4.670 4.471 0.199 RESID 485 (N): CA 53.440 53.440 53.645 -0.205 RESID 485 (N): CB 38.640 38.640 39.094 -0.454 RESID 486 (K): N 120.240 120.240 119.729 0.511 RESID 486 (K): HA 4.260 4.260 4.381 -0.121 RESID 486 (K): C 176.130 176.130 176.651 -0.521 RESID 486 (K): CA 56.120 56.120 55.700 0.420 RESID 486 (K): CB 29.270 29.270 33.373 -4.103 RESID 486 (K): H 8.170 8.170 8.168 0.002 RESID 487 (L): N 121.280 121.280 120.543 0.737 RESID 487 (L): HA 4.050 4.050 4.331 -0.281 RESID 487 (L): C 176.060 176.060 176.064 -0.004 RESID 487 (L): CA 61.460 61.460 55.678 5.782 RESID 487 (L): CB 38.500 38.500 41.550 -3.050 RESID 487 (L): H 8.040 8.040 8.524 -0.484 RESID 488 (Q): N 123.190 123.190 121.241 1.949 RESID 488 (Q): HA 5.170 5.170 4.804 0.366 RESID 488 (Q): C 172.170 172.170 174.642 -2.472 RESID 488 (Q): CA 54.070 54.070 54.431 -0.361 RESID 488 (Q): CB 33.270 33.270 32.380 0.890 RESID 488 (Q): H 8.110 8.110 8.370 -0.260 RESID 489 (I): N 116.500 116.500 121.071 -4.571 RESID 489 (I): HA 4.470 4.470 4.550 -0.080 RESID 489 (I): C 171.910 171.910 173.333 -1.423 RESID 489 (I): CA 59.580 59.580 59.897 -0.317 RESID 489 (I): CB 42.660 42.660 42.900 -0.240 RESID 489 (I): H 8.620 8.620 8.520 0.100 RESID 490 (E): N 128.900 128.900 128.869 0.031 RESID 490 (E): HA 4.900 4.900 5.232 -0.332 RESID 490 (E): C 175.760 175.760 175.504 0.256 RESID 490 (E): CA 55.220 55.220 55.046 0.174 RESID 490 (E): CB 30.780 30.780 30.797 -0.017 RESID 490 (E): H 8.470 8.470 8.508 -0.038 RESID 491 (I): N 126.060 126.060 122.351 3.709 RESID 491 (I): HA 4.010 4.010 4.528 -0.518 RESID 491 (I): C 174.900 174.900 175.767 -0.867 RESID 491 (I): CA 60.960 60.960 59.759 1.201 RESID 491 (I): CB 40.680 40.680 40.751 -0.071 RESID 491 (I): H 8.800 8.800 8.929 -0.129 RESID 492 (R): N 126.620 126.620 128.584 -1.964 RESID 492 (R): HA 3.740 3.740 3.982 -0.242 RESID 492 (R): C 176.470 176.470 175.752 0.718 RESID 492 (R): CA 57.100 57.100 56.952 0.148 RESID 492 (R): CB 29.100 29.100 28.401 0.699 RESID 492 (R): H 9.060 9.060 9.265 -0.205 RESID 493 (G): N 103.390 103.390 104.395 -1.005 RESID 493 (G): C 173.460 173.460 174.083 -0.623 RESID 493 (G): CA 45.620 45.620 45.266 0.354 RESID 493 (G): H 8.620 8.620 8.681 -0.061 RESID 494 (Q): N 120.430 120.430 117.908 2.522 RESID 494 (Q): HA 4.580 4.580 4.587 -0.007 RESID 494 (Q): C 174.240 174.240 174.513 -0.273 RESID 494 (Q): CA 53.390 53.390 53.732 -0.342 RESID 494 (Q): CB 31.020 31.020 32.483 -1.463 RESID 494 (Q): H 7.890 7.890 7.838 0.052 RESID 495 (I): N 124.090 124.090 121.396 2.694 RESID 495 (I): HA 3.940 3.940 4.240 -0.300 RESID 495 (I): C 176.390 176.390 175.999 0.391 RESID 495 (I): CA 61.260 61.260 61.074 0.186 RESID 495 (I): CB 36.420 36.420 37.891 -1.471 RESID 495 (I): H 8.620 8.620 8.366 0.254 RESID 496 (C): N 129.840 129.840 126.534 3.306 RESID 496 (C): HA 4.580 4.580 4.700 -0.120 RESID 496 (C): C 173.630 173.630 173.187 0.443 RESID 496 (C): CA 58.170 58.170 57.189 0.981 RESID 496 (C): CB 28.580 28.580 32.098 -3.518 RESID 496 (C): H 9.150 9.150 9.263 -0.113 RESID 497 (D): N 122.830 122.830 121.651 1.179 RESID 497 (D): HA 4.770 4.770 4.875 -0.105 RESID 497 (D): C 173.690 173.690 174.745 -1.055 RESID 497 (D): CA 55.620 55.620 54.930 0.690 RESID 497 (D): CB 42.460 42.460 43.027 -0.567 RESID 497 (D): H 7.520 7.520 8.320 -0.800 RESID 498 (V): N 118.890 118.890 122.493 -3.603 RESID 498 (V): HA 4.680 4.680 4.728 -0.048 RESID 498 (V): C 174.020 174.020 174.110 -0.090 RESID 498 (V): CA 60.520 60.520 60.079 0.441 RESID 498 (V): CB 33.660 33.660 34.713 -1.053 RESID 498 (V): H 7.550 7.550 7.736 -0.186 RESID 499 (I): N 127.760 127.760 127.083 0.677 RESID 499 (I): HA 4.300 4.300 4.560 -0.260 RESID 499 (I): C 175.520 175.520 175.303 0.217 RESID 499 (I): CA 59.640 59.640 60.337 -0.697 RESID 499 (I): CB 39.230 39.230 40.278 -1.048 RESID 499 (I): H 9.460 9.460 9.114 0.346 RESID 500 (S): N 119.210 119.210 121.096 -1.886 RESID 500 (S): HA 4.570 4.570 4.502 0.068 RESID 500 (S): C 173.560 173.560 173.847 -0.287 RESID 500 (S): CA 58.390 58.390 58.668 -0.278 RESID 500 (S): CB 64.520 64.520 63.425 1.095 RESID 500 (S): H 8.700 8.700 8.806 -0.106 RESID 501 (T): N 117.710 117.710 116.924 0.786 RESID 501 (T): HA 4.470 4.470 4.476 -0.006 RESID 501 (T): C 173.060 173.060 172.941 0.119 RESID 501 (T): CA 60.270 60.270 62.141 -1.871 RESID 501 (T): CB 69.370 69.370 70.546 -1.176 RESID 501 (T): H 7.330 7.330 7.629 -0.299 RESID 502 (I): N 127.790 127.790 126.959 0.831 RESID 502 (I): HA 4.300 4.300 4.434 -0.134 RESID 502 (I): C 173.920 173.920 174.215 -0.295 RESID 502 (I): CA 56.710 56.710 56.857 -0.147 RESID 502 (I): CB 37.410 37.410 39.849 -2.439 RESID 502 (I): H 8.460 8.460 8.404 0.056 RESID 503 (P): HA 4.540 4.540 4.500 0.040 RESID 503 (P): C 177.110 177.110 177.762 -0.652 RESID 503 (P): CA 63.140 63.140 62.246 0.894 RESID 503 (P): CB 33.060 33.060 32.595 0.465 RESID 504 (E): N 123.010 123.010 121.528 1.482 RESID 504 (E): HA 4.090 4.090 4.011 0.079 RESID 504 (E): C 178.540 178.540 178.482 0.058 RESID 504 (E): CA 60.270 60.270 60.360 -0.090 RESID 504 (E): CB 29.990 29.990 29.437 0.553 RESID 504 (E): H 8.820 8.820 8.891 -0.071 RESID 505 (D): N 117.450 117.450 118.309 -0.859 RESID 505 (D): HA 4.310 4.310 4.360 -0.050 RESID 505 (D): C 177.890 177.890 179.115 -1.225 RESID 505 (D): CA 57.100 57.100 57.679 -0.579 RESID 505 (D): CB 39.390 39.390 40.312 -0.922 RESID 505 (D): H 8.920 8.920 8.682 0.238 RESID 506 (E): N 121.960 121.960 118.552 3.408 RESID 506 (E): HA 4.040 4.040 4.201 -0.161 RESID 506 (E): C 178.590 178.590 178.592 -0.002 RESID 506 (E): CA 59.080 59.080 59.107 -0.027 RESID 506 (E): CB 29.690 29.690 29.656 0.034 RESID 506 (E): H 7.140 7.140 7.561 -0.421 RESID 507 (E): N 120.960 120.960 121.456 -0.496 RESID 507 (E): HA 3.770 3.770 3.996 -0.226 RESID 507 (E): C 177.900 177.900 178.726 -0.826 RESID 507 (E): CA 60.370 60.370 60.121 0.249 RESID 507 (E): CB 29.990 29.990 29.545 0.445 RESID 507 (E): H 8.480 8.480 8.636 -0.156 RESID 508 (K): N 118.640 118.640 117.842 0.798 RESID 508 (K): HA 4.080 4.080 4.118 -0.038 RESID 508 (K): C 179.300 179.300 179.381 -0.081 RESID 508 (K): CA 60.170 60.170 59.574 0.596 RESID 508 (K): CB 32.170 32.170 31.745 0.425 RESID 508 (K): H 8.300 8.300 8.493 -0.193 RESID 509 (N): N 117.400 117.400 118.982 -1.582 RESID 509 (N): HA 4.530 4.530 4.551 -0.021 RESID 509 (N): C 177.830 177.830 177.905 -0.075 RESID 509 (N): CA 55.820 55.820 56.165 -0.345 RESID 509 (N): CB 37.810 37.810 38.922 -1.112 RESID 509 (N): H 8.100 8.100 7.695 0.405 RESID 510 (Y): N 122.870 122.870 122.492 0.378 RESID 510 (Y): HA 4.080 4.080 4.433 -0.353 RESID 510 (Y): C 177.060 177.060 177.499 -0.439 RESID 510 (Y): CA 62.250 62.250 61.891 0.359 RESID 510 (Y): CB 37.610 37.610 38.579 -0.969 RESID 510 (Y): H 8.530 8.530 8.737 -0.207 RESID 511 (W): N 118.790 118.790 119.725 -0.935 RESID 511 (W): HA 4.130 4.130 4.074 0.056 RESID 511 (W): C 178.810 178.810 178.711 0.099 RESID 511 (W): CA 60.960 60.960 61.911 -0.951 RESID 511 (W): CB 28.760 28.760 29.148 -0.388 RESID 511 (W): H 8.400 8.400 9.253 -0.853 RESID 512 (N): N 118.220 118.220 116.770 1.450 RESID 512 (N): HA 4.510 4.510 4.362 0.148 RESID 512 (N): C 176.820 176.820 177.640 -0.820 RESID 512 (N): CA 56.040 56.040 56.097 -0.057 RESID 512 (N): CB 38.300 38.300 38.259 0.041 RESID 512 (N): H 8.200 8.200 8.151 0.049 RESID 513 (Y): N 121.380 121.380 121.459 -0.079 RESID 513 (Y): HA 4.120 4.120 4.205 -0.085 RESID 513 (Y): C 177.060 177.060 177.712 -0.652 RESID 513 (Y): CA 60.800 60.800 61.024 -0.224 RESID 513 (Y): CB 37.610 37.610 38.298 -0.688 RESID 513 (Y): H 7.740 7.740 8.116 -0.376 RESID 514 (I): N 116.890 116.890 115.559 1.331 RESID 514 (I): HA 3.140 3.140 3.057 0.083 RESID 514 (I): C 178.210 178.210 177.918 0.292 RESID 514 (I): CA 62.740 62.740 64.463 -1.723 RESID 514 (I): CB 36.580 36.580 36.715 -0.135 RESID 514 (I): H 7.750 7.750 8.454 -0.704 RESID 515 (K): N 118.990 118.990 119.779 -0.789 RESID 515 (K): HA 3.830 3.830 3.945 -0.115 RESID 515 (K): C 177.480 177.480 178.653 -1.173 RESID 515 (K): CA 58.380 58.380 58.780 -0.400 RESID 515 (K): CB 32.270 32.270 32.252 0.018 RESID 515 (K): H 7.720 7.720 7.972 -0.252 RESID 516 (F): N 116.320 116.320 120.285 -3.965 RESID 516 (F): HA 4.410 4.410 4.435 -0.025 RESID 516 (F): C 175.710 175.710 176.687 -0.977 RESID 516 (F): CA 58.450 58.450 59.198 -0.748 RESID 516 (F): CB 39.290 39.290 40.135 -0.845 RESID 516 (F): H 7.370 7.370 8.072 -0.702 RESID 517 (K): N 121.590 121.590 118.423 3.167 RESID 517 (K): HA 3.990 3.990 4.104 -0.114 RESID 517 (K): C 176.030 176.030 177.486 -1.456 RESID 517 (K): CA 56.410 56.410 58.327 -1.917 RESID 517 (K): CB 32.120 32.120 32.859 -0.739 RESID 517 (K): H 7.470 7.470 8.365 -0.895 RESID 518 (K): N 122.980 122.980 120.106 2.874 RESID 518 (K): HA 4.160 4.160 4.224 -0.064 RESID 518 (K): C 175.510 175.510 176.154 -0.644 RESID 518 (K): CA 56.210 56.210 56.196 0.014 RESID 518 (K): CB 32.760 32.760 34.301 -1.541 RESID 518 (K): H 8.160 8.160 8.105 0.055 N HA C CA CB H RESID 370 (S): 1.967 -0.461 -0.252 0.609 -0.860 0.016 RESID 371 (I): 0.733 0.155 -0.060 -0.911 0.615 -0.505 RESID 372 (D): 3.999 -0.278 1.283 1.158 -0.683 0.253 RESID 373 (V): 1.136 -0.246 0.133 0.597 -1.803 -0.279 RESID 374 (E): -0.937 -0.617 -0.054 0.565 -1.503 -0.271 RESID 375 (I): 4.269 -1.634 -0.563 1.531 -0.071 -0.340 RESID 376 (K): 4.546 -0.195 -1.260 -1.136 0.603 -2.213 RESID 377 (Q): 1.807 -0.016 -0.707 -0.972 0.749 -0.166 RESID 378 (N): -0.637 0.274 -3.394 -0.205 -0.244 1.123 RESID 379 (C): -6.074 0.447 0.667 0.912 3.606 0.143 RESID 380 (L): -0.549 0.228 3.639 1.287 -1.258 0.596 RESID 381 (I): -5.411 0.014 -0.707 2.037 -0.595 0.607 RESID 382 (K): 0.276 0.528 0.243 -0.500 0.963 0.109 RESID 383 (I): 1.801 -0.399 1.855 0.823 -1.898 0.928 RESID 384 (I): -3.716 0.106 -1.505 1.269 0.150 -0.208 RESID 385 (N): -2.593 -0.120 1.137 0.225 -0.969 -0.574 RESID 386 (I): 0.118 -0.077 2.090 2.703 -0.595 1.460 RESID 387 (P): ----- -0.235 2.214 0.729 -0.798 ----- RESID 388 (Q): 0.589 0.109 -1.157 0.320 -0.491 0.332 RESID 389 (G): -0.888 ----- 0.040 -0.959 ----- 0.505 RESID 390 (T): -0.888 -0.039 0.335 -0.348 -0.590 -0.439 RESID 391 (L): 4.737 0.297 1.176 0.859 -0.062 1.402 RESID 392 (K): 5.588 -0.388 -0.138 1.400 -0.172 1.352 RESID 393 (A): -4.225 -0.105 0.501 0.232 0.557 0.393 RESID 394 (E): -2.608 -0.187 0.030 0.286 0.866 -0.326 RESID 395 (V): 1.783 -0.499 -1.405 0.088 0.176 -0.616 RESID 396 (V): -1.680 -0.427 -1.533 0.526 0.714 -0.337 RESID 397 (L): -3.450 -0.016 0.262 0.055 1.024 -0.146 RESID 398 (A): -2.609 0.110 0.463 -0.400 0.262 -1.138 RESID 399 (V): 0.962 -0.658 0.375 -0.178 0.102 0.113 RESID 400 (R): 2.514 0.231 0.075 0.710 0.748 0.255 RESID 401 (H): -1.332 0.111 -0.726 -0.104 1.030 -1.282 RESID 402 (L): -3.876 -0.276 -0.617 -0.643 -2.213 0.372 RESID 403 (G): -0.618 ----- 0.244 0.331 ----- -1.002 RESID 404 (Y): -0.200 0.156 2.898 -0.273 -1.402 0.296 RESID 405 (E): 3.193 -0.062 1.457 1.691 0.863 0.900 RESID 406 (F): -4.396 0.305 -1.159 0.307 0.672 0.765 RESID 407 (Y): -1.276 -0.129 -1.335 -0.865 3.442 0.555 RESID 408 (C): ----- 0.447 -1.139 -0.788 -1.664 ----- RESID 409 (D): 6.070 0.170 -0.752 0.422 -0.114 -0.223 RESID 410 (Y): 1.750 -0.007 -1.253 -0.134 2.874 -0.119 RESID 411 (I): 6.456 -0.178 -1.048 0.979 -3.561 0.213 RESID 412 (D): 2.853 -0.172 0.748 0.291 0.709 -0.291 RESID 413 (E): -0.586 0.096 0.005 0.285 1.207 -0.057 RESID 414 (N): -4.024 0.239 -0.712 -1.411 0.230 0.148 RESID 415 (S): 0.566 0.164 0.412 -0.689 0.134 -0.133 RESID 416 (N): 0.083 -0.044 4.188 -0.312 -0.166 0.384 RESID 417 (Q): -3.047 ----- 1.075 0.064 -0.555 0.026 RESID 418 (I): 7.496 ----- 1.100 2.313 -2.894 0.044 RESID 419 (N): -0.172 -0.148 0.111 -0.972 -0.583 -0.209 RESID 444 (L): -0.452 -0.213 0.584 -0.242 0.810 -0.232 RESID 445 (I): -3.753 -0.226 1.883 0.622 -2.696 -0.409 RESID 446 (Q): -2.716 -0.297 1.291 0.437 0.015 -0.012 RESID 447 (Q): -0.992 -0.097 -0.010 -0.026 -0.384 0.248 RESID 448 (D): -2.022 -0.007 -0.550 -1.659 0.542 -0.325 RESID 449 (Q): 0.573 -0.249 -0.096 0.429 -0.140 -0.002 RESID 450 (H): 1.026 -0.626 -0.750 0.068 -1.310 0.133 RESID 451 (P): ----- -0.124 0.592 0.599 -0.747 ----- RESID 452 (Q): -1.334 0.019 -0.206 -0.988 1.417 0.656 RESID 453 (L): 5.016 -0.741 -0.133 -0.481 0.009 0.216 RESID 454 (N): -2.526 -0.107 0.292 1.042 0.357 -0.175 RESID 455 (D): -4.125 -0.131 0.236 -0.245 -1.407 -0.940 RESID 456 (L): 0.553 -0.208 0.073 0.408 -0.382 -0.909 RESID 457 (L): 1.120 0.043 -0.590 -0.730 -0.656 -0.511 RESID 458 (K): -1.910 -0.070 -0.608 -1.622 -0.039 -1.129 RESID 459 (E): -4.529 -0.253 1.336 0.020 -0.476 -0.349 RESID 460 (G): 2.830 ----- 0.899 1.548 ----- 0.527 RESID 461 (Q): -1.518 0.716 1.198 -1.150 -0.540 -0.366 RESID 462 (A): -1.096 0.287 0.084 -0.206 1.441 0.598 RESID 463 (M): 0.445 -0.291 -0.451 0.480 -1.017 -0.153 RESID 464 (I): 4.834 0.262 0.736 -2.095 -4.748 0.670 RESID 465 (R): -3.303 -0.481 1.541 0.278 0.293 -0.456 RESID 466 (F): 3.484 -0.017 -1.061 2.158 -0.669 0.284 RESID 467 (Q): -0.832 0.024 1.273 1.002 0.744 1.390 RESID 468 (N): -6.458 -0.073 0.749 0.213 -1.057 0.147 RESID 469 (S): -1.200 0.101 0.861 -1.098 -0.171 0.194 RESID 470 (D): 1.295 0.148 0.235 -0.033 0.264 -0.012 RESID 471 (E): -1.519 -0.240 -1.627 0.503 -0.526 -0.129 RESID 472 (Q): 0.897 2.039 -0.584 2.461 -0.455 0.138 RESID 473 (R): -1.831 -0.179 1.627 0.561 0.067 -0.283 RESID 474 (L): 0.849 -0.134 0.083 -1.129 -1.125 -0.533 RESID 475 (A): 3.098 -0.358 0.316 0.728 0.429 -0.050 RESID 476 (I): -4.850 -0.110 0.738 -0.897 -1.075 -0.168 RESID 477 (Q): -1.065 0.037 0.289 -0.353 -0.154 -0.661 RESID 478 (K): -1.067 -0.319 -2.089 0.354 0.055 0.337 RESID 479 (L): -3.808 0.509 -3.004 0.681 -2.376 -0.640 RESID 480 (L): ----- ----- -4.369 3.537 -3.771 ----- RESID 481 (N): 8.800 ----- 1.680 -2.426 1.384 0.412 RESID 485 (N): ----- 0.199 ----- -0.205 -0.454 ----- RESID 486 (K): 0.511 -0.121 -0.521 0.420 -4.103 0.002 RESID 487 (L): 0.737 -0.281 -0.004 5.782 -3.050 -0.484 RESID 488 (Q): 1.949 0.366 -2.472 -0.361 0.890 -0.260 RESID 489 (I): -4.571 -0.080 -1.423 -0.317 -0.240 0.100 RESID 490 (E): 0.031 -0.332 0.256 0.174 -0.017 -0.038 RESID 491 (I): 3.709 -0.518 -0.867 1.201 -0.071 -0.129 RESID 492 (R): -1.964 -0.242 0.718 0.148 0.699 -0.205 RESID 493 (G): -1.005 ----- -0.623 0.354 ----- -0.061 RESID 494 (Q): 2.522 -0.007 -0.273 -0.342 -1.463 0.052 RESID 495 (I): 2.694 -0.300 0.391 0.186 -1.471 0.254 RESID 496 (C): 3.306 -0.120 0.443 0.981 -3.518 -0.113 RESID 497 (D): 1.179 -0.105 -1.055 0.690 -0.567 -0.800 RESID 498 (V): -3.603 -0.048 -0.090 0.441 -1.053 -0.186 RESID 499 (I): 0.677 -0.260 0.217 -0.697 -1.048 0.346 RESID 500 (S): -1.886 0.068 -0.287 -0.278 1.095 -0.106 RESID 501 (T): 0.786 -0.006 0.119 -1.871 -1.176 -0.299 RESID 502 (I): 0.831 -0.134 -0.295 -0.147 -2.439 0.056 RESID 503 (P): ----- 0.040 -0.652 0.894 0.465 ----- RESID 504 (E): 1.482 0.079 0.058 -0.090 0.553 -0.071 RESID 505 (D): -0.859 -0.050 -1.225 -0.579 -0.922 0.238 RESID 506 (E): 3.408 -0.161 -0.002 -0.027 0.034 -0.421 RESID 507 (E): -0.496 -0.226 -0.826 0.249 0.445 -0.156 RESID 508 (K): 0.798 -0.038 -0.081 0.596 0.425 -0.193 RESID 509 (N): -1.582 -0.021 -0.075 -0.345 -1.112 0.405 RESID 510 (Y): 0.378 -0.353 -0.439 0.359 -0.969 -0.207 RESID 511 (W): -0.935 0.056 0.099 -0.951 -0.388 -0.853 RESID 512 (N): 1.450 0.148 -0.820 -0.057 0.041 0.049 RESID 513 (Y): -0.079 -0.085 -0.652 -0.224 -0.688 -0.376 RESID 514 (I): 1.331 0.083 0.292 -1.723 -0.135 -0.704 RESID 515 (K): -0.789 -0.115 -1.173 -0.400 0.018 -0.252 RESID 516 (F): -3.965 -0.025 -0.977 -0.748 -0.845 -0.702 RESID 517 (K): 3.167 -0.114 -1.456 -1.917 -0.739 -0.895 RESID 518 (K): 2.874 -0.064 -0.644 0.014 -1.541 0.055 DATA CS_STAT_INFO N RMS: 2.889 ppm Count: 117 Average Difference: -0.033 +/- 2.901 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 123 Average Difference: 0.059 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 1.206 ppm Count: 122 Average Difference: 0.027 +/- 1.211 ppm DATA CS_STAT_INFO CA RMS: 1.105 ppm Count: 123 Average Difference: -0.150 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 1.365 ppm Count: 119 Average Difference: 0.381 +/- 1.316 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 117 Average Difference: 0.050 +/- 0.558 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 369 (V): N 121.230 121.230 120.410 0.820 RESID 369 (V): HA 4.100 4.100 4.435 -0.335 RESID 369 (V): C 175.940 175.940 174.640 1.300 RESID 369 (V): CA 62.050 62.050 62.179 -0.129 RESID 369 (V): CB 32.770 32.770 33.047 -0.277 RESID 369 (V): H 8.090 8.090 7.983 0.107 RESID 370 (S): N 119.420 119.420 119.721 -0.301 RESID 370 (S): HA 4.410 4.410 4.797 -0.387 RESID 370 (S): C 174.320 174.320 174.781 -0.461 RESID 370 (S): CA 58.120 58.120 57.459 0.661 RESID 370 (S): CB 63.670 63.670 64.636 -0.966 RESID 370 (S): H 8.280 8.280 8.407 -0.127 RESID 371 (I): N 122.200 122.200 121.623 0.577 RESID 371 (I): HA 4.110 4.110 3.968 0.142 RESID 371 (I): C 175.560 175.560 175.651 -0.091 RESID 371 (I): CA 61.090 61.090 61.969 -0.879 RESID 371 (I): CB 38.990 38.990 38.331 0.659 RESID 371 (I): H 8.080 8.080 8.618 -0.538 RESID 372 (D): N 124.040 124.040 120.234 3.806 RESID 372 (D): HA 4.550 4.550 4.858 -0.308 RESID 372 (D): C 175.960 175.960 174.514 1.446 RESID 372 (D): CA 54.390 54.390 53.344 1.046 RESID 372 (D): CB 41.190 41.190 41.927 -0.737 RESID 372 (D): H 8.250 8.250 8.056 0.194 RESID 373 (V): N 119.830 119.830 119.780 0.050 RESID 373 (V): HA 4.030 4.030 4.226 -0.196 RESID 373 (V): C 175.230 175.230 174.868 0.362 RESID 373 (V): CA 61.950 61.950 61.050 0.901 RESID 373 (V): CB 32.870 32.870 34.086 -1.216 RESID 373 (V): H 7.930 7.930 8.037 -0.107 RESID 374 (E): N 124.720 124.720 125.811 -1.091 RESID 374 (E): HA 4.120 4.120 4.847 -0.727 RESID 374 (E): C 175.510 175.510 175.395 0.115 RESID 374 (E): CA 55.920 55.920 55.344 0.575 RESID 374 (E): CB 30.380 30.380 31.273 -0.892 RESID 374 (E): H 8.190 8.190 8.319 -0.129 RESID 375 (I): N 122.280 122.280 117.380 4.900 RESID 375 (I): HA 2.690 2.690 4.367 -1.677 RESID 375 (I): C 175.380 175.380 175.430 -0.050 RESID 375 (I): CA 61.380 61.380 60.267 1.113 RESID 375 (I): CB 38.320 38.320 39.188 -0.868 RESID 375 (I): H 7.850 7.850 8.188 -0.338 RESID 376 (K): N 125.620 125.620 121.435 4.185 RESID 376 (K): HA 4.250 4.250 4.517 -0.267 RESID 376 (K): C 175.520 175.520 176.262 -0.742 RESID 376 (K): CA 54.580 54.580 55.825 -1.245 RESID 376 (K): CB 33.640 33.640 33.033 0.607 RESID 376 (K): H 6.030 6.030 8.247 -2.217 RESID 377 (Q): N 122.160 122.160 121.740 0.420 RESID 377 (Q): HA 4.220 4.220 4.537 -0.317 RESID 377 (Q): C 176.290 176.290 176.837 -0.547 RESID 377 (Q): CA 56.500 56.500 57.342 -0.842 RESID 377 (Q): CB 30.100 30.100 29.730 0.370 RESID 377 (Q): H 8.370 8.370 8.603 -0.233 RESID 378 (N): N 117.500 117.500 117.792 -0.292 RESID 378 (N): HA 4.690 4.690 4.427 0.263 RESID 378 (N): C 173.390 173.390 176.619 -3.229 RESID 378 (N): CA 54.870 54.870 55.295 -0.425 RESID 378 (N): CB 37.650 37.650 37.756 -0.106 RESID 378 (N): H 9.420 9.420 8.374 1.046 RESID 379 (C): N 109.370 109.370 116.653 -7.283 RESID 379 (C): HA 4.620 4.620 4.290 0.330 RESID 379 (C): C 174.190 174.190 173.720 0.470 RESID 379 (C): CA 59.940 59.940 59.166 0.773 RESID 379 (C): CB 29.520 29.520 24.959 4.561 RESID 379 (C): H 8.360 8.360 8.309 0.051 RESID 380 (L): N 119.790 119.790 120.378 -0.588 RESID 380 (L): HA 5.800 5.800 5.351 0.449 RESID 380 (L): C 179.190 179.190 175.228 3.962 RESID 380 (L): CA 54.200 54.200 53.650 0.550 RESID 380 (L): CB 44.350 44.350 45.575 -1.225 RESID 380 (L): H 8.300 8.300 7.785 0.515 RESID 381 (I): N 111.700 111.700 117.568 -5.868 RESID 381 (I): HA 4.610 4.610 4.577 0.033 RESID 381 (I): C 172.220 172.220 172.983 -0.763 RESID 381 (I): CA 61.380 61.380 59.500 1.880 RESID 381 (I): CB 41.670 41.670 42.247 -0.577 RESID 381 (I): H 8.670 8.670 8.113 0.557 RESID 382 (K): N 122.500 122.500 122.530 -0.030 RESID 382 (K): HA 5.410 5.410 4.875 0.535 RESID 382 (K): C 174.550 174.550 174.364 0.186 RESID 382 (K): CA 54.200 54.200 54.521 -0.321 RESID 382 (K): CB 37.460 37.460 36.392 1.068 RESID 382 (K): H 8.570 8.570 8.242 0.328 RESID 383 (I): N 126.610 126.610 124.472 2.138 RESID 383 (I): HA 4.740 4.740 5.107 -0.367 RESID 383 (I): C 175.430 175.430 173.701 1.729 RESID 383 (I): CA 60.130 60.130 59.338 0.792 RESID 383 (I): CB 40.330 40.330 41.923 -1.593 RESID 383 (I): H 9.150 9.150 8.287 0.863 RESID 384 (I): N 118.160 118.160 121.289 -3.129 RESID 384 (I): HA 5.250 5.250 5.066 0.184 RESID 384 (I): C 174.190 174.190 175.627 -1.437 RESID 384 (I): CA 59.940 59.940 58.524 1.416 RESID 384 (I): CB 41.380 41.380 41.528 -0.148 RESID 384 (I): H 8.680 8.680 9.108 -0.428 RESID 385 (N): N 113.020 113.020 115.320 -2.300 RESID 385 (N): HA 4.300 4.300 4.384 -0.084 RESID 385 (N): C 175.050 175.050 174.162 0.888 RESID 385 (N): CA 54.200 54.200 53.834 0.366 RESID 385 (N): CB 36.700 36.700 37.854 -1.154 RESID 385 (N): H 8.210 8.210 8.583 -0.373 RESID 386 (I): N 122.070 122.070 121.805 0.265 RESID 386 (I): HA 4.190 4.190 4.159 0.031 RESID 386 (I): C 176.090 176.090 174.209 1.881 RESID 386 (I): CA 60.610 60.610 58.363 2.247 RESID 386 (I): CB 38.710 38.710 39.026 -0.316 RESID 386 (I): H 9.080 9.080 7.449 1.631 RESID 387 (P): HA 4.240 4.240 4.525 -0.285 RESID 387 (P): C 177.890 177.890 176.062 1.828 RESID 387 (P): CA 63.040 63.040 62.006 1.034 RESID 387 (P): CB 31.800 31.800 32.851 -1.051 RESID 388 (Q): N 125.840 125.840 122.827 3.013 RESID 388 (Q): HA 4.170 4.170 3.996 0.174 RESID 388 (Q): C 176.820 176.820 177.953 -1.133 RESID 388 (Q): CA 57.640 57.640 57.134 0.506 RESID 388 (Q): CB 28.370 28.370 29.040 -0.670 RESID 388 (Q): H 8.820 8.820 8.471 0.349 RESID 389 (G): N 114.500 114.500 115.968 -1.468 RESID 389 (G): C 174.670 174.670 174.460 0.210 RESID 389 (G): CA 44.730 44.730 45.597 -0.867 RESID 389 (G): H 9.260 9.260 8.957 0.303 RESID 390 (T): N 117.920 117.920 118.916 -0.996 RESID 390 (T): HA 3.920 3.920 3.958 -0.038 RESID 390 (T): C 175.380 175.380 174.472 0.908 RESID 390 (T): CA 64.340 64.340 64.463 -0.123 RESID 390 (T): CB 68.170 68.170 69.150 -0.980 RESID 390 (T): H 7.470 7.470 7.923 -0.453 RESID 391 (L): N 131.720 131.720 124.392 7.328 RESID 391 (L): HA 4.740 4.740 4.306 0.434 RESID 391 (L): C 179.070 179.070 177.947 1.123 RESID 391 (L): CA 54.390 54.390 53.096 1.294 RESID 391 (L): CB 42.440 42.440 43.152 -0.712 RESID 391 (L): H 9.400 9.400 7.745 1.655 RESID 392 (K): N 125.440 125.440 121.002 4.438 RESID 392 (K): HA 3.480 3.480 3.992 -0.512 RESID 392 (K): C 178.260 178.260 177.922 0.338 RESID 392 (K): CA 61.180 61.180 59.457 1.723 RESID 392 (K): CB 31.820 31.820 31.751 0.069 RESID 392 (K): H 9.920 9.920 8.972 0.948 RESID 393 (A): N 117.000 117.000 122.597 -5.597 RESID 393 (A): HA 3.950 3.950 4.047 -0.097 RESID 393 (A): C 180.330 180.330 179.468 0.862 RESID 393 (A): CA 55.160 55.160 55.389 -0.229 RESID 393 (A): CB 18.620 18.620 18.363 0.257 RESID 393 (A): H 8.710 8.710 8.537 0.173 RESID 394 (E): N 115.330 115.330 117.824 -2.494 RESID 394 (E): HA 3.950 3.950 4.120 -0.171 RESID 394 (E): C 179.170 179.170 179.033 0.137 RESID 394 (E): CA 58.790 58.790 58.590 0.200 RESID 394 (E): CB 29.900 29.900 28.876 1.024 RESID 394 (E): H 7.400 7.400 7.801 -0.401 RESID 395 (V): N 121.910 121.910 120.086 1.824 RESID 395 (V): HA 3.260 3.260 3.767 -0.507 RESID 395 (V): C 177.000 177.000 178.330 -1.330 RESID 395 (V): CA 66.450 66.450 65.765 0.685 RESID 395 (V): CB 31.240 31.240 31.108 0.132 RESID 395 (V): H 7.160 7.160 7.347 -0.187 RESID 396 (V): N 117.390 117.390 119.893 -2.503 RESID 396 (V): HA 3.450 3.450 3.825 -0.375 RESID 396 (V): C 177.000 177.000 178.208 -1.208 RESID 396 (V): CA 66.830 66.830 67.023 -0.193 RESID 396 (V): CB 31.910 31.910 31.712 0.198 RESID 396 (V): H 8.130 8.130 8.406 -0.276 RESID 397 (L): N 118.760 118.760 121.353 -2.593 RESID 397 (L): HA 3.850 3.850 3.940 -0.090 RESID 397 (L): C 178.230 178.230 178.331 -0.101 RESID 397 (L): CA 58.410 58.410 58.476 -0.066 RESID 397 (L): CB 42.050 42.050 41.352 0.698 RESID 397 (L): H 7.840 7.840 8.208 -0.368 RESID 398 (A): N 118.670 118.670 120.684 -2.014 RESID 398 (A): HA 4.110 4.110 4.021 0.089 RESID 398 (A): C 179.970 179.970 179.678 0.292 RESID 398 (A): CA 54.780 54.780 55.172 -0.392 RESID 398 (A): CB 18.810 18.810 18.533 0.277 RESID 398 (A): H 7.060 7.060 7.908 -0.848 RESID 399 (V): N 117.170 117.170 115.683 1.487 RESID 399 (V): HA 3.380 3.380 4.065 -0.685 RESID 399 (V): C 179.020 179.020 178.715 0.305 RESID 399 (V): CA 64.910 64.910 65.519 -0.609 RESID 399 (V): CB 31.440 31.440 31.376 0.064 RESID 399 (V): H 7.620 7.620 7.564 0.056 RESID 400 (R): N 124.050 124.050 121.685 2.365 RESID 400 (R): HA 4.220 4.220 3.879 0.341 RESID 400 (R): C 178.560 178.560 178.328 0.232 RESID 400 (R): CA 59.370 59.370 58.578 0.791 RESID 400 (R): CB 29.810 29.810 29.169 0.641 RESID 400 (R): H 8.900 8.900 8.745 0.155 RESID 401 (H): N 116.670 116.670 119.469 -2.799 RESID 401 (H): HA 4.390 4.390 4.261 0.129 RESID 401 (H): C 176.570 176.570 176.816 -0.246 RESID 401 (H): CA 58.440 58.440 58.905 -0.465 RESID 401 (H): CB 30.380 30.380 29.820 0.560 RESID 401 (H): H 7.310 7.310 8.474 -1.164 RESID 402 (L): N 115.950 115.950 120.333 -4.383 RESID 402 (L): HA 4.020 4.020 4.221 -0.201 RESID 402 (L): C 177.550 177.550 177.778 -0.228 RESID 402 (L): CA 56.500 56.500 56.920 -0.420 RESID 402 (L): CB 40.240 40.240 42.365 -2.125 RESID 402 (L): H 7.820 7.820 7.422 0.398 RESID 403 (G): N 101.040 101.040 101.201 -0.161 RESID 403 (G): C 173.610 173.610 173.307 0.303 RESID 403 (G): CA 45.590 45.590 45.373 0.217 RESID 403 (G): H 7.340 7.340 8.197 -0.857 RESID 404 (Y): N 119.000 119.000 119.218 -0.218 RESID 404 (Y): HA 4.890 4.890 4.800 0.090 RESID 404 (Y): C 176.570 176.570 173.119 3.451 RESID 404 (Y): CA 57.070 57.070 57.191 -0.121 RESID 404 (Y): CB 41.190 41.190 43.125 -1.935 RESID 404 (Y): H 8.090 8.090 7.731 0.359 RESID 405 (E): N 124.770 124.770 120.989 3.781 RESID 405 (E): HA 4.190 4.190 4.269 -0.079 RESID 405 (E): C 175.610 175.610 174.697 0.913 RESID 405 (E): CA 57.170 57.170 55.285 1.885 RESID 405 (E): CB 30.100 30.100 29.193 0.907 RESID 405 (E): H 9.620 9.620 8.730 0.890 RESID 406 (F): N 115.610 115.610 120.346 -4.736 RESID 406 (F): HA 5.060 5.060 4.807 0.253 RESID 406 (F): C 172.750 172.750 174.655 -1.905 RESID 406 (F): CA 55.920 55.920 55.193 0.727 RESID 406 (F): CB 40.620 40.620 40.325 0.295 RESID 406 (F): H 7.450 7.450 7.063 0.387 RESID 407 (Y): N 118.900 118.900 121.481 -2.581 RESID 407 (Y): HA 4.380 4.380 4.526 -0.146 RESID 407 (Y): C 174.700 174.700 175.709 -1.009 RESID 407 (Y): CA 56.500 56.500 57.560 -1.060 RESID 407 (Y): CB 40.810 40.810 37.026 3.784 RESID 407 (Y): H 8.730 8.730 8.131 0.599 RESID 408 (C): HA 5.350 5.350 5.142 0.208 RESID 408 (C): C 172.630 172.630 174.093 -1.463 RESID 408 (C): CA 56.430 56.430 56.329 0.101 RESID 408 (C): CB 30.000 30.000 31.188 -1.188 RESID 409 (D): N 129.290 129.290 122.593 6.697 RESID 409 (D): HA 5.240 5.240 5.019 0.221 RESID 409 (D): C 173.840 173.840 174.255 -0.415 RESID 409 (D): CA 53.910 53.910 53.015 0.895 RESID 409 (D): CB 44.920 44.920 44.907 0.013 RESID 409 (D): H 9.020 9.020 9.333 -0.313 RESID 410 (Y): N 122.830 122.830 123.677 -0.847 RESID 410 (Y): HA 4.800 4.800 4.739 0.061 RESID 410 (Y): C 172.800 172.800 173.472 -0.672 RESID 410 (Y): CA 57.170 57.170 57.458 -0.288 RESID 410 (Y): CB 42.630 42.630 39.970 2.660 RESID 410 (Y): H 8.500 8.500 8.689 -0.189 RESID 411 (I): N 128.910 128.910 126.883 2.027 RESID 411 (I): HA 3.860 3.860 3.981 -0.121 RESID 411 (I): C 173.280 173.280 174.882 -1.602 RESID 411 (I): CA 60.510 60.510 59.584 0.926 RESID 411 (I): CB 37.270 37.270 41.928 -4.658 RESID 411 (I): H 7.880 7.880 7.923 -0.043 RESID 412 (D): N 125.340 125.340 124.141 1.199 RESID 412 (D): HA 4.490 4.490 4.638 -0.148 RESID 412 (D): C 176.670 176.670 175.672 0.998 RESID 412 (D): CA 52.670 52.670 52.589 0.081 RESID 412 (D): CB 42.240 42.240 41.664 0.576 RESID 412 (D): H 7.770 7.770 8.132 -0.362 RESID 413 (E): N 119.050 119.050 118.261 0.789 RESID 413 (E): HA 4.180 4.180 4.162 0.018 RESID 413 (E): C 176.590 176.590 176.243 0.347 RESID 413 (E): CA 57.360 57.360 56.383 0.977 RESID 413 (E): CB 30.000 30.000 28.078 1.921 RESID 413 (E): H 8.430 8.430 8.528 -0.098 RESID 414 (N): N 118.870 118.870 122.451 -3.581 RESID 414 (N): HA 4.710 4.710 4.379 0.331 RESID 414 (N): C 176.010 176.010 176.906 -0.896 RESID 414 (N): CA 53.820 53.820 55.606 -1.786 RESID 414 (N): CB 39.090 39.090 38.754 0.336 RESID 414 (N): H 8.540 8.540 8.134 0.406 RESID 415 (S): N 116.160 116.160 116.585 -0.425 RESID 415 (S): HA 4.380 4.380 4.284 0.096 RESID 415 (S): C 174.540 174.540 173.887 0.653 RESID 415 (S): CA 59.370 59.370 60.030 -0.660 RESID 415 (S): CB 63.580 63.580 63.521 0.059 RESID 415 (S): H 8.100 8.100 8.436 -0.336 RESID 416 (N): N 120.250 120.250 119.913 0.337 RESID 416 (N): HA 4.460 4.460 4.574 -0.114 RESID 416 (N): C 179.190 179.190 175.663 3.527 RESID 416 (N): CA 53.530 53.530 53.455 0.075 RESID 416 (N): CB 38.510 38.510 38.440 0.070 RESID 416 (N): H 8.290 8.290 8.195 0.095 RESID 417 (Q): N 119.880 119.880 122.284 -2.404 RESID 417 (Q): C 176.110 176.110 174.987 1.123 RESID 417 (Q): CA 55.920 55.920 56.412 -0.492 RESID 417 (Q): CB 29.240 29.240 29.867 -0.627 RESID 417 (Q): H 8.120 8.120 8.311 -0.191 RESID 418 (I): N 120.870 120.870 111.779 9.091 RESID 418 (I): C 176.090 176.090 174.059 2.031 RESID 418 (I): CA 61.660 61.660 59.359 2.301 RESID 418 (I): CB 38.510 38.510 41.762 -3.252 RESID 418 (I): H 7.990 7.990 7.935 0.055 RESID 419 (N): N 122.310 122.310 120.772 1.538 RESID 419 (N): HA 4.700 4.700 5.078 -0.378 RESID 419 (N): C 175.480 175.480 173.592 1.888 RESID 419 (N): CA 53.150 53.150 52.282 0.868 RESID 419 (N): CB 38.710 38.710 40.799 -2.089 RESID 419 (N): H 8.420 8.420 8.396 0.024 RESID 444 (L): N 121.140 121.140 120.246 0.894 RESID 444 (L): HA 4.260 4.260 4.542 -0.282 RESID 444 (L): C 177.220 177.220 175.797 1.423 RESID 444 (L): CA 55.540 55.540 55.809 -0.269 RESID 444 (L): CB 42.150 42.150 41.020 1.130 RESID 444 (L): H 7.910 7.910 8.334 -0.424 RESID 445 (I): N 120.760 120.760 124.893 -4.133 RESID 445 (I): HA 4.110 4.110 4.422 -0.312 RESID 445 (I): C 176.160 176.160 172.879 3.281 RESID 445 (I): CA 61.180 61.180 59.763 1.417 RESID 445 (I): CB 38.420 38.420 42.426 -4.006 RESID 445 (I): H 7.910 7.910 8.113 -0.203 RESID 446 (Q): N 123.860 123.860 124.981 -1.121 RESID 446 (Q): HA 4.270 4.270 4.231 0.039 RESID 446 (Q): C 175.830 175.830 174.685 1.145 RESID 446 (Q): CA 55.830 55.830 54.732 1.098 RESID 446 (Q): CB 29.330 29.330 30.421 -1.091 RESID 446 (Q): H 8.310 8.310 8.181 0.129 RESID 447 (Q): N 121.390 121.390 125.310 -3.920 RESID 447 (Q): HA 4.220 4.220 4.228 -0.008 RESID 447 (Q): C 175.620 175.620 177.481 -1.861 RESID 447 (Q): CA 56.110 56.110 56.074 0.036 RESID 447 (Q): CB 29.620 29.620 28.992 0.628 RESID 447 (Q): H 8.370 8.370 8.528 -0.158 RESID 448 (D): N 120.410 120.410 119.738 0.672 RESID 448 (D): HA 4.490 4.490 4.485 0.005 RESID 448 (D): C 175.910 175.910 177.019 -1.109 RESID 448 (D): CA 54.390 54.390 56.452 -2.062 RESID 448 (D): CB 41.100 41.100 40.802 0.298 RESID 448 (D): H 8.250 8.250 8.589 -0.339 RESID 449 (Q): N 118.730 118.730 116.407 2.323 RESID 449 (Q): HA 4.140 4.140 4.482 -0.342 RESID 449 (Q): C 175.300 175.300 174.505 0.795 RESID 449 (Q): CA 55.910 55.910 54.777 1.133 RESID 449 (Q): CB 29.000 29.000 28.414 0.586 RESID 449 (Q): H 8.180 8.180 8.042 0.138 RESID 450 (H): N 120.250 120.250 121.816 -1.566 RESID 450 (H): HA 4.060 4.060 4.518 -0.458 RESID 450 (H): C 172.940 172.940 174.052 -1.112 RESID 450 (H): CA 54.030 54.030 55.505 -1.475 RESID 450 (H): CB 29.590 29.590 30.730 -1.140 RESID 450 (H): H 7.990 7.990 7.911 0.079 RESID 451 (P): HA 4.380 4.380 4.346 0.034 RESID 451 (P): C 176.340 176.340 176.094 0.246 RESID 451 (P): CA 63.250 63.250 63.339 -0.089 RESID 451 (P): CB 32.190 32.190 32.200 -0.010 RESID 452 (Q): N 120.050 120.050 118.496 1.554 RESID 452 (Q): HA 4.560 4.560 4.407 0.153 RESID 452 (Q): C 177.270 177.270 177.311 -0.041 RESID 452 (Q): CA 54.330 54.330 54.856 -0.526 RESID 452 (Q): CB 30.580 30.580 29.038 1.542 RESID 452 (Q): H 8.830 8.830 8.144 0.686 RESID 453 (L): N 123.880 123.880 117.607 6.273 RESID 453 (L): HA 3.460 3.460 4.190 -0.730 RESID 453 (L): C 178.170 178.170 178.558 -0.388 RESID 453 (L): CA 57.400 57.400 57.163 0.237 RESID 453 (L): CB 40.780 40.780 41.167 -0.387 RESID 453 (L): H 8.570 8.570 8.170 0.400 RESID 454 (N): N 113.340 113.340 116.759 -3.419 RESID 454 (N): HA 4.490 4.490 4.550 -0.060 RESID 454 (N): C 175.180 175.180 174.947 0.233 RESID 454 (N): CA 54.530 54.530 53.471 1.059 RESID 454 (N): CB 37.310 37.310 37.336 -0.026 RESID 454 (N): H 8.250 8.250 8.405 -0.155 RESID 455 (D): N 116.700 116.700 117.979 -1.279 RESID 455 (D): HA 4.500 4.500 5.021 -0.521 RESID 455 (D): C 176.370 176.370 175.773 0.597 RESID 455 (D): CA 55.820 55.820 53.667 2.152 RESID 455 (D): CB 41.070 41.070 41.729 -0.659 RESID 455 (D): H 7.540 7.540 8.217 -0.677 RESID 456 (L): N 118.870 118.870 123.022 -4.152 RESID 456 (L): HA 4.290 4.290 4.392 -0.102 RESID 456 (L): C 176.110 176.110 176.123 -0.013 RESID 456 (L): CA 55.720 55.720 55.115 0.605 RESID 456 (L): CB 43.550 43.550 42.929 0.621 RESID 456 (L): H 7.540 7.540 8.438 -0.898 RESID 457 (L): N 119.550 119.550 118.445 1.105 RESID 457 (L): HA 4.470 4.470 4.499 -0.029 RESID 457 (L): C 175.030 175.030 175.181 -0.151 RESID 457 (L): CA 53.140 53.140 53.787 -0.647 RESID 457 (L): CB 44.540 44.540 44.570 -0.030 RESID 457 (L): H 7.770 7.770 7.797 -0.027 RESID 458 (K): N 119.380 119.380 121.131 -1.751 RESID 458 (K): HA 4.350 4.350 4.531 -0.181 RESID 458 (K): C 175.560 175.560 175.898 -0.338 RESID 458 (K): CA 53.240 53.240 54.404 -1.164 RESID 458 (K): CB 33.850 33.850 35.020 -1.170 RESID 458 (K): H 7.330 7.330 8.451 -1.121 RESID 459 (E): N 118.410 118.410 124.417 -6.007 RESID 459 (E): HA 3.930 3.930 4.307 -0.377 RESID 459 (E): C 178.260 178.260 176.451 1.809 RESID 459 (E): CA 57.790 57.790 57.376 0.414 RESID 459 (E): CB 29.400 29.400 29.500 -0.100 RESID 459 (E): H 8.240 8.240 8.499 -0.259 RESID 460 (G): N 112.360 112.360 110.637 1.723 RESID 460 (G): C 173.170 173.170 172.626 0.544 RESID 460 (G): CA 46.320 46.320 44.668 1.652 RESID 460 (G): H 9.010 9.010 8.907 0.103 RESID 461 (Q): N 114.220 114.220 115.520 -1.300 RESID 461 (Q): HA 5.720 5.720 4.811 0.909 RESID 461 (Q): C 174.610 174.610 173.411 1.199 RESID 461 (Q): CA 53.140 53.140 54.337 -1.197 RESID 461 (Q): CB 31.570 31.570 32.450 -0.880 RESID 461 (Q): H 7.480 7.480 7.662 -0.182 RESID 462 (A): N 121.530 121.530 121.903 -0.373 RESID 462 (A): HA 5.500 5.500 4.844 0.656 RESID 462 (A): C 175.350 175.350 174.980 0.370 RESID 462 (A): CA 50.180 50.180 50.598 -0.418 RESID 462 (A): CB 23.760 23.760 22.650 1.110 RESID 462 (A): H 9.290 9.290 8.604 0.686 RESID 463 (M): N 121.620 121.620 120.860 0.760 RESID 463 (M): HA 5.030 5.030 5.298 -0.268 RESID 463 (M): C 174.100 174.100 174.336 -0.236 RESID 463 (M): CA 53.640 53.640 53.279 0.361 RESID 463 (M): CB 35.530 35.530 36.639 -1.109 RESID 463 (M): H 8.930 8.930 9.181 -0.251 RESID 464 (I): N 128.440 128.440 124.509 3.931 RESID 464 (I): HA 4.730 4.730 4.463 0.267 RESID 464 (I): C 173.160 173.160 172.299 0.861 RESID 464 (I): CA 57.300 57.300 59.347 -2.047 RESID 464 (I): CB 36.520 36.520 40.766 -4.246 RESID 464 (I): H 8.950 8.950 8.340 0.610 RESID 465 (R): N 125.870 125.870 129.270 -3.400 RESID 465 (R): HA 5.040 5.040 5.292 -0.252 RESID 465 (R): C 175.820 175.820 174.923 0.897 RESID 465 (R): CA 54.030 54.030 53.644 0.386 RESID 465 (R): CB 34.340 34.340 33.862 0.478 RESID 465 (R): H 8.650 8.650 8.999 -0.349 RESID 466 (F): N 125.750 125.750 123.384 2.366 RESID 466 (F): HA 4.810 4.810 4.700 0.110 RESID 466 (F): C 175.730 175.730 176.065 -0.335 RESID 466 (F): CA 58.780 58.780 57.414 1.366 RESID 466 (F): CB 39.880 39.880 40.140 -0.260 RESID 466 (F): H 9.030 9.030 8.837 0.193 RESID 467 (Q): N 117.830 117.830 118.607 -0.777 RESID 467 (Q): HA 4.160 4.160 4.120 0.040 RESID 467 (Q): C 176.420 176.420 175.316 1.104 RESID 467 (Q): CA 58.560 58.560 57.451 1.109 RESID 467 (Q): CB 29.850 29.850 29.314 0.535 RESID 467 (Q): H 10.380 10.380 8.870 1.510 RESID 468 (N): N 107.540 107.540 115.031 -7.491 RESID 468 (N): HA 4.720 4.720 4.861 -0.141 RESID 468 (N): C 175.230 175.230 174.766 0.464 RESID 468 (N): CA 52.650 52.650 52.456 0.194 RESID 468 (N): CB 39.880 39.880 40.762 -0.882 RESID 468 (N): H 7.640 7.640 7.787 -0.147 RESID 469 (S): N 115.180 115.180 117.995 -2.815 RESID 469 (S): HA 4.420 4.420 4.334 0.086 RESID 469 (S): C 176.800 176.800 175.875 0.925 RESID 469 (S): CA 60.070 60.070 61.187 -1.117 RESID 469 (S): CB 63.240 63.240 63.618 -0.378 RESID 469 (S): H 8.950 8.950 8.855 0.095 RESID 470 (D): N 123.980 123.980 122.469 1.511 RESID 470 (D): HA 4.360 4.360 4.237 0.123 RESID 470 (D): C 178.580 178.580 178.231 0.349 RESID 470 (D): CA 57.400 57.400 57.203 0.197 RESID 470 (D): CB 40.180 40.180 39.730 0.450 RESID 470 (D): H 8.100 8.100 8.416 -0.316 RESID 471 (E): N 118.670 118.670 119.839 -1.169 RESID 471 (E): HA 3.350 3.350 3.601 -0.251 RESID 471 (E): C 176.700 176.700 178.256 -1.556 RESID 471 (E): CA 59.540 59.540 58.943 0.597 RESID 471 (E): CB 28.190 28.190 28.566 -0.376 RESID 471 (E): H 8.060 8.060 8.218 -0.158 RESID 472 (Q): N 119.700 119.700 118.816 0.884 RESID 472 (Q): HA 4.470 4.470 2.269 2.201 RESID 472 (Q): C 177.220 177.220 177.762 -0.542 RESID 472 (Q): CA 60.470 60.470 57.871 2.599 RESID 472 (Q): CB 27.220 27.220 27.661 -0.441 RESID 472 (Q): H 7.290 7.290 7.253 0.037 RESID 473 (R): N 117.140 117.140 119.153 -2.013 RESID 473 (R): HA 3.680 3.680 3.790 -0.110 RESID 473 (R): C 180.000 180.000 178.569 1.431 RESID 473 (R): CA 59.480 59.480 59.153 0.327 RESID 473 (R): CB 29.790 29.790 29.779 0.011 RESID 473 (R): H 7.530 7.530 7.715 -0.185 RESID 474 (L): N 120.880 120.880 119.795 1.085 RESID 474 (L): HA 3.850 3.850 3.914 -0.064 RESID 474 (L): C 179.900 179.900 179.111 0.789 RESID 474 (L): CA 57.500 57.500 58.264 -0.764 RESID 474 (L): CB 40.780 40.780 41.828 -1.048 RESID 474 (L): H 7.610 7.610 7.747 -0.137 RESID 475 (A): N 123.820 123.820 120.076 3.744 RESID 475 (A): HA 3.830 3.830 4.256 -0.426 RESID 475 (A): C 179.610 179.610 179.651 -0.041 RESID 475 (A): CA 55.820 55.820 54.972 0.848 RESID 475 (A): CB 18.610 18.610 18.404 0.206 RESID 475 (A): H 8.100 8.100 7.785 0.315 RESID 476 (I): N 115.850 115.850 120.420 -4.570 RESID 476 (I): HA 3.510 3.510 3.684 -0.174 RESID 476 (I): C 177.940 177.940 177.195 0.745 RESID 476 (I): CA 64.420 64.420 64.987 -0.567 RESID 476 (I): CB 37.010 37.010 38.264 -1.254 RESID 476 (I): H 7.800 7.800 8.110 -0.310 RESID 477 (Q): N 118.010 118.010 119.455 -1.445 RESID 477 (Q): HA 3.880 3.880 3.836 0.044 RESID 477 (Q): C 178.710 178.710 178.362 0.348 RESID 477 (Q): CA 58.880 58.880 59.339 -0.459 RESID 477 (Q): CB 28.310 28.310 28.416 -0.106 RESID 477 (Q): H 7.740 7.740 8.467 -0.727 RESID 478 (K): N 118.840 118.840 119.900 -1.060 RESID 478 (K): HA 3.850 3.850 4.127 -0.277 RESID 478 (K): C 177.450 177.450 179.640 -2.190 RESID 478 (K): CA 58.390 58.390 59.027 -0.637 RESID 478 (K): CB 32.270 32.270 32.338 -0.068 RESID 478 (K): H 7.770 7.770 7.597 0.173 RESID 479 (L): N 116.700 116.700 119.871 -3.171 RESID 479 (L): HA 4.460 4.460 4.088 0.372 RESID 479 (L): C 175.930 175.930 179.003 -3.073 RESID 479 (L): CA 58.590 58.590 57.307 1.283 RESID 479 (L): CB 39.390 39.390 41.794 -2.404 RESID 479 (L): H 7.440 7.440 7.460 -0.020 RESID 480 (L): C 173.840 173.840 177.886 -4.046 RESID 480 (L): CA 61.390 61.390 56.863 4.527 RESID 480 (L): CB 38.440 38.440 42.043 -3.603 RESID 481 (N): N 122.370 122.370 114.332 8.038 RESID 481 (N): C 177.050 177.050 175.005 2.045 RESID 481 (N): CA 53.190 53.190 56.075 -2.885 RESID 481 (N): CB 38.700 38.700 37.581 1.119 RESID 481 (N): H 8.470 8.470 8.030 0.440 RESID 485 (N): HA 4.670 4.670 4.426 0.244 RESID 485 (N): CA 53.440 53.440 53.679 -0.239 RESID 485 (N): CB 38.640 38.640 39.191 -0.551 RESID 486 (K): N 120.240 120.240 120.445 -0.205 RESID 486 (K): HA 4.260 4.260 4.548 -0.288 RESID 486 (K): C 176.130 176.130 176.361 -0.231 RESID 486 (K): CA 56.120 56.120 55.204 0.916 RESID 486 (K): CB 29.270 29.270 33.728 -4.458 RESID 486 (K): H 8.170 8.170 8.256 -0.086 RESID 487 (L): N 121.280 121.280 121.139 0.141 RESID 487 (L): HA 4.050 4.050 4.364 -0.314 RESID 487 (L): C 176.060 176.060 176.162 -0.102 RESID 487 (L): CA 61.460 61.460 55.446 6.014 RESID 487 (L): CB 38.500 38.500 41.720 -3.220 RESID 487 (L): H 8.040 8.040 8.583 -0.543 RESID 488 (Q): N 123.190 123.190 121.416 1.774 RESID 488 (Q): HA 5.170 5.170 4.783 0.387 RESID 488 (Q): C 172.170 172.170 174.471 -2.301 RESID 488 (Q): CA 54.070 54.070 54.519 -0.449 RESID 488 (Q): CB 33.270 33.270 32.179 1.091 RESID 488 (Q): H 8.110 8.110 8.378 -0.268 RESID 489 (I): N 116.500 116.500 121.011 -4.511 RESID 489 (I): HA 4.470 4.470 4.532 -0.062 RESID 489 (I): C 171.910 171.910 173.536 -1.626 RESID 489 (I): CA 59.580 59.580 59.851 -0.271 RESID 489 (I): CB 42.660 42.660 43.039 -0.379 RESID 489 (I): H 8.620 8.620 8.573 0.047 RESID 490 (E): N 128.900 128.900 128.716 0.184 RESID 490 (E): HA 4.900 4.900 5.139 -0.239 RESID 490 (E): C 175.760 175.760 175.553 0.207 RESID 490 (E): CA 55.220 55.220 55.208 0.012 RESID 490 (E): CB 30.780 30.780 30.592 0.188 RESID 490 (E): H 8.470 8.470 8.517 -0.047 RESID 491 (I): N 126.060 126.060 122.039 4.021 RESID 491 (I): HA 4.010 4.010 4.498 -0.488 RESID 491 (I): C 174.900 174.900 175.787 -0.887 RESID 491 (I): CA 60.960 60.960 59.725 1.235 RESID 491 (I): CB 40.680 40.680 40.494 0.186 RESID 491 (I): H 8.800 8.800 8.864 -0.064 RESID 492 (R): N 126.620 126.620 128.342 -1.722 RESID 492 (R): HA 3.740 3.740 3.994 -0.254 RESID 492 (R): C 176.470 176.470 175.939 0.531 RESID 492 (R): CA 57.100 57.100 56.857 0.243 RESID 492 (R): CB 29.100 29.100 28.547 0.553 RESID 492 (R): H 9.060 9.060 9.212 -0.152 RESID 493 (G): N 103.390 103.390 104.785 -1.395 RESID 493 (G): C 173.460 173.460 173.232 0.228 RESID 493 (G): CA 45.620 45.620 45.212 0.408 RESID 493 (G): H 8.620 8.620 8.781 -0.161 RESID 494 (Q): N 120.430 120.430 117.435 2.995 RESID 494 (Q): HA 4.580 4.580 4.604 -0.024 RESID 494 (Q): C 174.240 174.240 174.504 -0.264 RESID 494 (Q): CA 53.390 53.390 53.712 -0.322 RESID 494 (Q): CB 31.020 31.020 32.170 -1.150 RESID 494 (Q): H 7.890 7.890 7.639 0.251 RESID 495 (I): N 124.090 124.090 121.758 2.332 RESID 495 (I): HA 3.940 3.940 4.036 -0.096 RESID 495 (I): C 176.390 176.390 176.170 0.220 RESID 495 (I): CA 61.260 61.260 61.255 0.005 RESID 495 (I): CB 36.420 36.420 38.033 -1.613 RESID 495 (I): H 8.620 8.620 8.276 0.344 RESID 496 (C): N 129.840 129.840 127.147 2.693 RESID 496 (C): HA 4.580 4.580 4.645 -0.065 RESID 496 (C): C 173.630 173.630 173.156 0.474 RESID 496 (C): CA 58.170 58.170 57.417 0.753 RESID 496 (C): CB 28.580 28.580 32.002 -3.422 RESID 496 (C): H 9.150 9.150 9.121 0.029 RESID 497 (D): N 122.830 122.830 122.528 0.302 RESID 497 (D): HA 4.770 4.770 4.944 -0.174 RESID 497 (D): C 173.690 173.690 174.588 -0.898 RESID 497 (D): CA 55.620 55.620 54.390 1.230 RESID 497 (D): CB 42.460 42.460 43.002 -0.542 RESID 497 (D): H 7.520 7.520 8.318 -0.798 RESID 498 (V): N 118.890 118.890 122.695 -3.805 RESID 498 (V): HA 4.680 4.680 4.738 -0.058 RESID 498 (V): C 174.020 174.020 173.776 0.244 RESID 498 (V): CA 60.520 60.520 60.386 0.134 RESID 498 (V): CB 33.660 33.660 35.409 -1.749 RESID 498 (V): H 7.550 7.550 7.778 -0.228 RESID 499 (I): N 127.760 127.760 127.119 0.641 RESID 499 (I): HA 4.300 4.300 4.519 -0.219 RESID 499 (I): C 175.520 175.520 175.122 0.398 RESID 499 (I): CA 59.640 59.640 60.287 -0.647 RESID 499 (I): CB 39.230 39.230 40.413 -1.183 RESID 499 (I): H 9.460 9.460 9.230 0.230 RESID 500 (S): N 119.210 119.210 120.901 -1.691 RESID 500 (S): HA 4.570 4.570 4.469 0.101 RESID 500 (S): C 173.560 173.560 173.931 -0.371 RESID 500 (S): CA 58.390 58.390 58.347 0.042 RESID 500 (S): CB 64.520 64.520 63.280 1.240 RESID 500 (S): H 8.700 8.700 8.801 -0.101 RESID 501 (T): N 117.710 117.710 116.941 0.769 RESID 501 (T): HA 4.470 4.470 4.464 0.006 RESID 501 (T): C 173.060 173.060 173.054 0.006 RESID 501 (T): CA 60.270 60.270 61.885 -1.615 RESID 501 (T): CB 69.370 69.370 70.854 -1.484 RESID 501 (T): H 7.330 7.330 7.668 -0.338 RESID 502 (I): N 127.790 127.790 128.115 -0.325 RESID 502 (I): HA 4.300 4.300 4.468 -0.168 RESID 502 (I): C 173.920 173.920 174.323 -0.403 RESID 502 (I): CA 56.710 56.710 57.621 -0.911 RESID 502 (I): CB 37.410 37.410 38.935 -1.525 RESID 502 (I): H 8.460 8.460 8.572 -0.112 RESID 503 (P): HA 4.540 4.540 4.429 0.111 RESID 503 (P): C 177.110 177.110 177.762 -0.652 RESID 503 (P): CA 63.140 63.140 62.384 0.756 RESID 503 (P): CB 33.060 33.060 32.615 0.445 RESID 504 (E): N 123.010 123.010 121.703 1.307 RESID 504 (E): HA 4.090 4.090 3.795 0.295 RESID 504 (E): C 178.540 178.540 178.312 0.228 RESID 504 (E): CA 60.270 60.270 60.648 -0.378 RESID 504 (E): CB 29.990 29.990 29.309 0.680 RESID 504 (E): H 8.820 8.820 8.858 -0.038 RESID 505 (D): N 117.450 117.450 118.428 -0.978 RESID 505 (D): HA 4.310 4.310 4.351 -0.042 RESID 505 (D): C 177.890 177.890 179.060 -1.170 RESID 505 (D): CA 57.100 57.100 57.653 -0.553 RESID 505 (D): CB 39.390 39.390 40.359 -0.969 RESID 505 (D): H 8.920 8.920 8.632 0.288 RESID 506 (E): N 121.960 121.960 118.580 3.380 RESID 506 (E): HA 4.040 4.040 4.202 -0.162 RESID 506 (E): C 178.590 178.590 178.577 0.013 RESID 506 (E): CA 59.080 59.080 58.987 0.093 RESID 506 (E): CB 29.690 29.690 29.620 0.070 RESID 506 (E): H 7.140 7.140 7.561 -0.421 RESID 507 (E): N 120.960 120.960 121.540 -0.580 RESID 507 (E): HA 3.770 3.770 4.027 -0.257 RESID 507 (E): C 177.900 177.900 178.840 -0.940 RESID 507 (E): CA 60.370 60.370 60.345 0.025 RESID 507 (E): CB 29.990 29.990 29.691 0.299 RESID 507 (E): H 8.480 8.480 8.747 -0.267 RESID 508 (K): N 118.640 118.640 118.181 0.459 RESID 508 (K): HA 4.080 4.080 4.032 0.048 RESID 508 (K): C 179.300 179.300 179.346 -0.046 RESID 508 (K): CA 60.170 60.170 59.615 0.554 RESID 508 (K): CB 32.170 32.170 31.693 0.477 RESID 508 (K): H 8.300 8.300 8.499 -0.199 RESID 509 (N): N 117.400 117.400 119.001 -1.601 RESID 509 (N): HA 4.530 4.530 4.497 0.033 RESID 509 (N): C 177.830 177.830 177.861 -0.031 RESID 509 (N): CA 55.820 55.820 56.138 -0.318 RESID 509 (N): CB 37.810 37.810 38.889 -1.079 RESID 509 (N): H 8.100 8.100 7.664 0.436 RESID 510 (Y): N 122.870 122.870 122.074 0.796 RESID 510 (Y): HA 4.080 4.080 4.367 -0.287 RESID 510 (Y): C 177.060 177.060 177.471 -0.411 RESID 510 (Y): CA 62.250 62.250 62.065 0.185 RESID 510 (Y): CB 37.610 37.610 38.541 -0.931 RESID 510 (Y): H 8.530 8.530 8.635 -0.105 RESID 511 (W): N 118.790 118.790 120.128 -1.338 RESID 511 (W): HA 4.130 4.130 3.980 0.150 RESID 511 (W): C 178.810 178.810 178.504 0.306 RESID 511 (W): CA 60.960 60.960 63.448 -2.488 RESID 511 (W): CB 28.760 28.760 29.382 -0.622 RESID 511 (W): H 8.400 8.400 9.130 -0.731 RESID 512 (N): N 118.220 118.220 117.014 1.206 RESID 512 (N): HA 4.510 4.510 4.383 0.127 RESID 512 (N): C 176.820 176.820 177.328 -0.508 RESID 512 (N): CA 56.040 56.040 56.288 -0.247 RESID 512 (N): CB 38.300 38.300 38.818 -0.518 RESID 512 (N): H 8.200 8.200 8.191 0.009 RESID 513 (Y): N 121.380 121.380 121.503 -0.123 RESID 513 (Y): HA 4.120 4.120 4.153 -0.033 RESID 513 (Y): C 177.060 177.060 177.601 -0.541 RESID 513 (Y): CA 60.800 60.800 61.002 -0.202 RESID 513 (Y): CB 37.610 37.610 38.213 -0.603 RESID 513 (Y): H 7.740 7.740 8.181 -0.442 RESID 514 (I): N 116.890 116.890 115.127 1.763 RESID 514 (I): HA 3.140 3.140 3.011 0.129 RESID 514 (I): C 178.210 178.210 177.639 0.571 RESID 514 (I): CA 62.740 62.740 64.408 -1.668 RESID 514 (I): CB 36.580 36.580 36.422 0.158 RESID 514 (I): H 7.750 7.750 8.494 -0.744 RESID 515 (K): N 118.990 118.990 120.172 -1.182 RESID 515 (K): HA 3.830 3.830 3.970 -0.140 RESID 515 (K): C 177.480 177.480 178.324 -0.844 RESID 515 (K): CA 58.380 58.380 58.779 -0.399 RESID 515 (K): CB 32.270 32.270 32.237 0.033 RESID 515 (K): H 7.720 7.720 7.932 -0.212 RESID 516 (F): N 116.320 116.320 120.062 -3.742 RESID 516 (F): HA 4.410 4.410 4.474 -0.064 RESID 516 (F): C 175.710 175.710 176.643 -0.933 RESID 516 (F): CA 58.450 58.450 59.741 -1.291 RESID 516 (F): CB 39.290 39.290 40.084 -0.793 RESID 516 (F): H 7.370 7.370 7.887 -0.517 RESID 517 (K): N 121.590 121.590 117.910 3.680 RESID 517 (K): HA 3.990 3.990 4.002 -0.012 RESID 517 (K): C 176.030 176.030 177.401 -1.371 RESID 517 (K): CA 56.410 56.410 58.199 -1.789 RESID 517 (K): CB 32.120 32.120 32.871 -0.751 RESID 517 (K): H 7.470 7.470 8.358 -0.888 RESID 518 (K): N 122.980 122.980 118.865 4.115 RESID 518 (K): HA 4.160 4.160 4.214 -0.054 RESID 518 (K): C 175.510 175.510 176.359 -0.849 RESID 518 (K): CA 56.210 56.210 55.828 0.382 RESID 518 (K): CB 32.760 32.760 34.266 -1.506 RESID 518 (K): H 8.160 8.160 7.864 0.296 N HA C CA CB H RESID 370 (S): -0.301 -0.387 -0.461 0.661 -0.966 -0.127 RESID 371 (I): 0.577 0.142 -0.091 -0.879 0.659 -0.538 RESID 372 (D): 3.806 -0.308 1.446 1.046 -0.737 0.194 RESID 373 (V): 0.050 -0.196 0.362 0.901 -1.216 -0.107 RESID 374 (E): -1.091 -0.727 0.115 0.575 -0.892 -0.129 RESID 375 (I): 4.900 -1.677 -0.050 1.113 -0.868 -0.338 RESID 376 (K): 4.185 -0.267 -0.742 -1.245 0.607 -2.217 RESID 377 (Q): 0.420 -0.317 -0.547 -0.842 0.370 -0.233 RESID 378 (N): -0.292 0.263 -3.229 -0.425 -0.106 1.046 RESID 379 (C): -7.283 0.330 0.470 0.773 4.561 0.051 RESID 380 (L): -0.588 0.449 3.962 0.550 -1.225 0.515 RESID 381 (I): -5.868 0.033 -0.763 1.880 -0.577 0.557 RESID 382 (K): -0.030 0.535 0.186 -0.321 1.068 0.328 RESID 383 (I): 2.138 -0.367 1.729 0.792 -1.593 0.863 RESID 384 (I): -3.129 0.184 -1.437 1.416 -0.148 -0.428 RESID 385 (N): -2.300 -0.084 0.888 0.366 -1.154 -0.373 RESID 386 (I): 0.265 0.031 1.881 2.247 -0.316 1.631 RESID 387 (P): ----- -0.285 1.828 1.034 -1.051 ----- RESID 388 (Q): 3.013 0.174 -1.133 0.506 -0.670 0.349 RESID 389 (G): -1.468 ----- 0.210 -0.867 ----- 0.303 RESID 390 (T): -0.996 -0.038 0.908 -0.123 -0.980 -0.453 RESID 391 (L): 7.328 0.434 1.123 1.294 -0.712 1.655 RESID 392 (K): 4.438 -0.512 0.338 1.723 0.069 0.948 RESID 393 (A): -5.597 -0.097 0.862 -0.229 0.257 0.173 RESID 394 (E): -2.494 -0.171 0.137 0.200 1.024 -0.401 RESID 395 (V): 1.824 -0.507 -1.330 0.685 0.132 -0.187 RESID 396 (V): -2.503 -0.375 -1.208 -0.193 0.198 -0.276 RESID 397 (L): -2.593 -0.090 -0.101 -0.066 0.698 -0.368 RESID 398 (A): -2.014 0.089 0.292 -0.392 0.277 -0.848 RESID 399 (V): 1.487 -0.685 0.305 -0.609 0.064 0.056 RESID 400 (R): 2.365 0.341 0.232 0.791 0.641 0.155 RESID 401 (H): -2.799 0.129 -0.246 -0.465 0.560 -1.164 RESID 402 (L): -4.383 -0.201 -0.228 -0.420 -2.125 0.398 RESID 403 (G): -0.161 ----- 0.303 0.217 ----- -0.857 RESID 404 (Y): -0.218 0.090 3.451 -0.121 -1.935 0.359 RESID 405 (E): 3.781 -0.079 0.913 1.885 0.907 0.890 RESID 406 (F): -4.736 0.253 -1.905 0.727 0.295 0.387 RESID 407 (Y): -2.581 -0.146 -1.009 -1.060 3.784 0.599 RESID 408 (C): ----- 0.208 -1.463 0.101 -1.188 ----- RESID 409 (D): 6.697 0.221 -0.415 0.895 0.013 -0.313 RESID 410 (Y): -0.847 0.061 -0.672 -0.288 2.660 -0.189 RESID 411 (I): 2.027 -0.121 -1.602 0.926 -4.658 -0.043 RESID 412 (D): 1.199 -0.148 0.998 0.081 0.576 -0.362 RESID 413 (E): 0.789 0.018 0.347 0.977 1.921 -0.098 RESID 414 (N): -3.581 0.331 -0.896 -1.786 0.336 0.406 RESID 415 (S): -0.425 0.096 0.653 -0.660 0.059 -0.336 RESID 416 (N): 0.337 -0.114 3.527 0.075 0.070 0.095 RESID 417 (Q): -2.404 ----- 1.123 -0.492 -0.627 -0.191 RESID 418 (I): 9.091 ----- 2.031 2.301 -3.252 0.055 RESID 419 (N): 1.538 -0.378 1.888 0.868 -2.089 0.024 RESID 444 (L): 0.894 -0.282 1.423 -0.269 1.130 -0.424 RESID 445 (I): -4.133 -0.312 3.281 1.417 -4.006 -0.203 RESID 446 (Q): -1.121 0.039 1.145 1.098 -1.091 0.129 RESID 447 (Q): -3.920 -0.008 -1.861 0.036 0.628 -0.158 RESID 448 (D): 0.672 0.005 -1.109 -2.062 0.298 -0.339 RESID 449 (Q): 2.323 -0.342 0.795 1.133 0.586 0.138 RESID 450 (H): -1.566 -0.458 -1.112 -1.475 -1.140 0.079 RESID 451 (P): ----- 0.034 0.246 -0.089 -0.010 ----- RESID 452 (Q): 1.554 0.153 -0.041 -0.526 1.542 0.686 RESID 453 (L): 6.273 -0.730 -0.388 0.237 -0.387 0.400 RESID 454 (N): -3.419 -0.060 0.233 1.059 -0.026 -0.155 RESID 455 (D): -1.279 -0.521 0.597 2.152 -0.659 -0.677 RESID 456 (L): -4.152 -0.102 -0.013 0.605 0.621 -0.898 RESID 457 (L): 1.105 -0.029 -0.151 -0.647 -0.030 -0.027 RESID 458 (K): -1.751 -0.181 -0.338 -1.164 -1.170 -1.121 RESID 459 (E): -6.007 -0.377 1.809 0.414 -0.100 -0.259 RESID 460 (G): 1.723 ----- 0.544 1.652 ----- 0.103 RESID 461 (Q): -1.300 0.909 1.199 -1.197 -0.880 -0.182 RESID 462 (A): -0.373 0.656 0.370 -0.418 1.110 0.686 RESID 463 (M): 0.760 -0.268 -0.236 0.361 -1.109 -0.251 RESID 464 (I): 3.931 0.267 0.861 -2.047 -4.246 0.610 RESID 465 (R): -3.400 -0.252 0.897 0.386 0.478 -0.349 RESID 466 (F): 2.366 0.110 -0.335 1.366 -0.260 0.193 RESID 467 (Q): -0.777 0.040 1.104 1.109 0.535 1.510 RESID 468 (N): -7.491 -0.141 0.464 0.194 -0.882 -0.147 RESID 469 (S): -2.815 0.086 0.925 -1.117 -0.378 0.095 RESID 470 (D): 1.511 0.123 0.349 0.197 0.450 -0.316 RESID 471 (E): -1.169 -0.251 -1.556 0.597 -0.376 -0.158 RESID 472 (Q): 0.884 2.201 -0.542 2.599 -0.441 0.037 RESID 473 (R): -2.013 -0.110 1.431 0.327 0.011 -0.185 RESID 474 (L): 1.085 -0.064 0.789 -0.764 -1.048 -0.137 RESID 475 (A): 3.744 -0.426 -0.041 0.848 0.206 0.315 RESID 476 (I): -4.570 -0.174 0.745 -0.567 -1.254 -0.310 RESID 477 (Q): -1.445 0.044 0.348 -0.459 -0.106 -0.727 RESID 478 (K): -1.060 -0.277 -2.190 -0.637 -0.068 0.173 RESID 479 (L): -3.171 0.372 -3.073 1.283 -2.404 -0.020 RESID 480 (L): ----- ----- -4.046 4.527 -3.603 ----- RESID 481 (N): 8.038 ----- 2.045 -2.885 1.119 0.440 RESID 485 (N): ----- 0.244 ----- -0.239 -0.551 ----- RESID 486 (K): -0.205 -0.288 -0.231 0.916 -4.458 -0.086 RESID 487 (L): 0.141 -0.314 -0.102 6.014 -3.220 -0.543 RESID 488 (Q): 1.774 0.387 -2.301 -0.449 1.091 -0.268 RESID 489 (I): -4.511 -0.062 -1.626 -0.271 -0.379 0.047 RESID 490 (E): 0.184 -0.239 0.207 0.012 0.188 -0.047 RESID 491 (I): 4.021 -0.488 -0.887 1.235 0.186 -0.064 RESID 492 (R): -1.722 -0.254 0.531 0.243 0.553 -0.152 RESID 493 (G): -1.395 ----- 0.228 0.408 ----- -0.161 RESID 494 (Q): 2.995 -0.024 -0.264 -0.322 -1.150 0.251 RESID 495 (I): 2.332 -0.096 0.220 0.005 -1.613 0.344 RESID 496 (C): 2.693 -0.065 0.474 0.753 -3.422 0.029 RESID 497 (D): 0.302 -0.174 -0.898 1.230 -0.542 -0.798 RESID 498 (V): -3.805 -0.058 0.244 0.134 -1.749 -0.228 RESID 499 (I): 0.641 -0.219 0.398 -0.647 -1.183 0.230 RESID 500 (S): -1.691 0.101 -0.371 0.042 1.240 -0.101 RESID 501 (T): 0.769 0.006 0.006 -1.615 -1.484 -0.338 RESID 502 (I): -0.325 -0.168 -0.403 -0.911 -1.525 -0.112 RESID 503 (P): ----- 0.111 -0.652 0.756 0.445 ----- RESID 504 (E): 1.307 0.295 0.228 -0.378 0.680 -0.038 RESID 505 (D): -0.978 -0.042 -1.170 -0.553 -0.969 0.288 RESID 506 (E): 3.380 -0.162 0.013 0.093 0.070 -0.421 RESID 507 (E): -0.580 -0.257 -0.940 0.025 0.299 -0.267 RESID 508 (K): 0.459 0.048 -0.046 0.554 0.477 -0.199 RESID 509 (N): -1.601 0.033 -0.031 -0.318 -1.079 0.436 RESID 510 (Y): 0.796 -0.287 -0.411 0.185 -0.931 -0.105 RESID 511 (W): -1.338 0.150 0.306 -2.488 -0.622 -0.731 RESID 512 (N): 1.206 0.127 -0.508 -0.247 -0.518 0.009 RESID 513 (Y): -0.123 -0.033 -0.541 -0.202 -0.603 -0.442 RESID 514 (I): 1.763 0.129 0.571 -1.668 0.158 -0.744 RESID 515 (K): -1.182 -0.140 -0.844 -0.399 0.033 -0.212 RESID 516 (F): -3.742 -0.064 -0.933 -1.291 -0.793 -0.517 RESID 517 (K): 3.680 -0.012 -1.371 -1.789 -0.751 -0.888 RESID 518 (K): 4.115 -0.054 -0.849 0.382 -1.506 0.296 DATA CS_STAT_INFO N RMS: 3.037 ppm Count: 117 Average Difference: 0.071 +/- 3.049 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 123 Average Difference: 0.041 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.246 ppm Count: 122 Average Difference: -0.057 +/- 1.250 ppm DATA CS_STAT_INFO CA RMS: 1.209 ppm Count: 123 Average Difference: -0.183 +/- 1.200 ppm DATA CS_STAT_INFO CB RMS: 1.451 ppm Count: 119 Average Difference: 0.405 +/- 1.399 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 117 Average Difference: 0.046 +/- 0.533 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 369 (V): N 121.230 121.230 120.364 0.866 RESID 369 (V): HA 4.100 4.100 4.463 -0.363 RESID 369 (V): C 175.940 175.940 174.181 1.759 RESID 369 (V): CA 62.050 62.050 61.386 0.664 RESID 369 (V): CB 32.770 32.770 33.829 -1.059 RESID 369 (V): H 8.090 8.090 7.957 0.133 RESID 370 (S): N 119.420 119.420 117.673 1.747 RESID 370 (S): HA 4.410 4.410 4.853 -0.443 RESID 370 (S): C 174.320 174.320 174.515 -0.195 RESID 370 (S): CA 58.120 58.120 57.653 0.467 RESID 370 (S): CB 63.670 63.670 64.383 -0.713 RESID 370 (S): H 8.280 8.280 8.263 0.017 RESID 371 (I): N 122.200 122.200 120.629 1.571 RESID 371 (I): HA 4.110 4.110 4.010 0.100 RESID 371 (I): C 175.560 175.560 175.554 0.006 RESID 371 (I): CA 61.090 61.090 62.103 -1.013 RESID 371 (I): CB 38.990 38.990 38.289 0.701 RESID 371 (I): H 8.080 8.080 8.644 -0.564 RESID 372 (D): N 124.040 124.040 120.234 3.806 RESID 372 (D): HA 4.550 4.550 4.837 -0.287 RESID 372 (D): C 175.960 175.960 174.423 1.537 RESID 372 (D): CA 54.390 54.390 53.243 1.147 RESID 372 (D): CB 41.190 41.190 42.223 -1.033 RESID 372 (D): H 8.250 8.250 7.988 0.262 RESID 373 (V): N 119.830 119.830 119.548 0.282 RESID 373 (V): HA 4.030 4.030 4.284 -0.254 RESID 373 (V): C 175.230 175.230 174.471 0.759 RESID 373 (V): CA 61.950 61.950 60.811 1.139 RESID 373 (V): CB 32.870 32.870 33.672 -0.803 RESID 373 (V): H 7.930 7.930 8.068 -0.138 RESID 374 (E): N 124.720 124.720 125.261 -0.541 RESID 374 (E): HA 4.120 4.120 4.743 -0.623 RESID 374 (E): C 175.510 175.510 175.000 0.510 RESID 374 (E): CA 55.920 55.920 55.267 0.653 RESID 374 (E): CB 30.380 30.380 31.300 -0.920 RESID 374 (E): H 8.190 8.190 8.349 -0.159 RESID 375 (I): N 122.280 122.280 117.828 4.452 RESID 375 (I): HA 2.690 2.690 4.285 -1.595 RESID 375 (I): C 175.380 175.380 175.724 -0.344 RESID 375 (I): CA 61.380 61.380 59.340 2.040 RESID 375 (I): CB 38.320 38.320 38.559 -0.239 RESID 375 (I): H 7.850 7.850 8.111 -0.261 RESID 376 (K): N 125.620 125.620 121.354 4.266 RESID 376 (K): HA 4.250 4.250 4.475 -0.225 RESID 376 (K): C 175.520 175.520 176.468 -0.948 RESID 376 (K): CA 54.580 54.580 55.848 -1.268 RESID 376 (K): CB 33.640 33.640 33.437 0.203 RESID 376 (K): H 6.030 6.030 8.278 -2.248 RESID 377 (Q): N 122.160 122.160 121.123 1.037 RESID 377 (Q): HA 4.220 4.220 4.618 -0.398 RESID 377 (Q): C 176.290 176.290 176.912 -0.622 RESID 377 (Q): CA 56.500 56.500 57.247 -0.747 RESID 377 (Q): CB 30.100 30.100 29.416 0.684 RESID 377 (Q): H 8.370 8.370 8.440 -0.070 RESID 378 (N): N 117.500 117.500 119.085 -1.585 RESID 378 (N): HA 4.690 4.690 4.416 0.274 RESID 378 (N): C 173.390 173.390 176.995 -3.605 RESID 378 (N): CA 54.870 54.870 55.328 -0.458 RESID 378 (N): CB 37.650 37.650 37.851 -0.201 RESID 378 (N): H 9.420 9.420 8.642 0.778 RESID 379 (C): N 109.370 109.370 115.819 -6.449 RESID 379 (C): HA 4.620 4.620 4.222 0.398 RESID 379 (C): C 174.190 174.190 173.625 0.565 RESID 379 (C): CA 59.940 59.940 59.566 0.374 RESID 379 (C): CB 29.520 29.520 25.027 4.493 RESID 379 (C): H 8.360 8.360 8.329 0.031 RESID 380 (L): N 119.790 119.790 120.476 -0.686 RESID 380 (L): HA 5.800 5.800 5.522 0.278 RESID 380 (L): C 179.190 179.190 175.395 3.795 RESID 380 (L): CA 54.200 54.200 53.554 0.646 RESID 380 (L): CB 44.350 44.350 45.969 -1.619 RESID 380 (L): H 8.300 8.300 7.699 0.601 RESID 381 (I): N 111.700 111.700 117.428 -5.728 RESID 381 (I): HA 4.610 4.610 4.563 0.047 RESID 381 (I): C 172.220 172.220 172.901 -0.681 RESID 381 (I): CA 61.380 61.380 59.645 1.734 RESID 381 (I): CB 41.670 41.670 42.187 -0.517 RESID 381 (I): H 8.670 8.670 8.221 0.449 RESID 382 (K): N 122.500 122.500 122.622 -0.122 RESID 382 (K): HA 5.410 5.410 4.876 0.534 RESID 382 (K): C 174.550 174.550 174.339 0.211 RESID 382 (K): CA 54.200 54.200 54.660 -0.460 RESID 382 (K): CB 37.460 37.460 36.425 1.035 RESID 382 (K): H 8.570 8.570 8.311 0.259 RESID 383 (I): N 126.610 126.610 124.587 2.023 RESID 383 (I): HA 4.740 4.740 4.884 -0.144 RESID 383 (I): C 175.430 175.430 173.540 1.890 RESID 383 (I): CA 60.130 60.130 59.586 0.544 RESID 383 (I): CB 40.330 40.330 42.025 -1.695 RESID 383 (I): H 9.150 9.150 8.273 0.877 RESID 384 (I): N 118.160 118.160 121.856 -3.696 RESID 384 (I): HA 5.250 5.250 5.050 0.200 RESID 384 (I): C 174.190 174.190 175.552 -1.362 RESID 384 (I): CA 59.940 59.940 58.936 1.004 RESID 384 (I): CB 41.380 41.380 41.239 0.141 RESID 384 (I): H 8.680 8.680 8.787 -0.107 RESID 385 (N): N 113.020 113.020 115.357 -2.337 RESID 385 (N): HA 4.300 4.300 4.424 -0.124 RESID 385 (N): C 175.050 175.050 173.973 1.077 RESID 385 (N): CA 54.200 54.200 53.935 0.265 RESID 385 (N): CB 36.700 36.700 37.425 -0.725 RESID 385 (N): H 8.210 8.210 8.790 -0.580 RESID 386 (I): N 122.070 122.070 121.617 0.453 RESID 386 (I): HA 4.190 4.190 4.213 -0.023 RESID 386 (I): C 176.090 176.090 174.089 2.001 RESID 386 (I): CA 60.610 60.610 58.260 2.350 RESID 386 (I): CB 38.710 38.710 39.413 -0.703 RESID 386 (I): H 9.080 9.080 7.455 1.625 RESID 387 (P): HA 4.240 4.240 4.575 -0.335 RESID 387 (P): C 177.890 177.890 175.979 1.911 RESID 387 (P): CA 63.040 63.040 62.218 0.823 RESID 387 (P): CB 31.800 31.800 32.636 -0.837 RESID 388 (Q): N 125.840 125.840 122.764 3.076 RESID 388 (Q): HA 4.170 4.170 3.949 0.221 RESID 388 (Q): C 176.820 176.820 177.819 -0.999 RESID 388 (Q): CA 57.640 57.640 58.161 -0.521 RESID 388 (Q): CB 28.370 28.370 28.837 -0.467 RESID 388 (Q): H 8.820 8.820 8.616 0.204 RESID 389 (G): N 114.500 114.500 113.497 1.003 RESID 389 (G): C 174.670 174.670 174.130 0.540 RESID 389 (G): CA 44.730 44.730 45.773 -1.043 RESID 389 (G): H 9.260 9.260 8.709 0.551 RESID 390 (T): N 117.920 117.920 115.855 2.065 RESID 390 (T): HA 3.920 3.920 3.913 0.007 RESID 390 (T): C 175.380 175.380 174.885 0.495 RESID 390 (T): CA 64.340 64.340 63.215 1.125 RESID 390 (T): CB 68.170 68.170 68.905 -0.735 RESID 390 (T): H 7.470 7.470 7.706 -0.236 RESID 391 (L): N 131.720 131.720 124.823 6.897 RESID 391 (L): HA 4.740 4.740 4.122 0.618 RESID 391 (L): C 179.070 179.070 178.430 0.640 RESID 391 (L): CA 54.390 54.390 51.850 2.540 RESID 391 (L): CB 42.440 42.440 42.119 0.321 RESID 391 (L): H 9.400 9.400 8.179 1.221 RESID 392 (K): N 125.440 125.440 121.134 4.306 RESID 392 (K): HA 3.480 3.480 3.912 -0.432 RESID 392 (K): C 178.260 178.260 177.885 0.375 RESID 392 (K): CA 61.180 61.180 59.358 1.822 RESID 392 (K): CB 31.820 31.820 31.873 -0.054 RESID 392 (K): H 9.920 9.920 8.612 1.308 RESID 393 (A): N 117.000 117.000 122.675 -5.675 RESID 393 (A): HA 3.950 3.950 3.996 -0.046 RESID 393 (A): C 180.330 180.330 179.399 0.931 RESID 393 (A): CA 55.160 55.160 55.399 -0.239 RESID 393 (A): CB 18.620 18.620 18.334 0.286 RESID 393 (A): H 8.710 8.710 8.467 0.243 RESID 394 (E): N 115.330 115.330 117.856 -2.526 RESID 394 (E): HA 3.950 3.950 4.088 -0.138 RESID 394 (E): C 179.170 179.170 179.153 0.017 RESID 394 (E): CA 58.790 58.790 58.547 0.243 RESID 394 (E): CB 29.900 29.900 28.886 1.014 RESID 394 (E): H 7.400 7.400 7.830 -0.430 RESID 395 (V): N 121.910 121.910 120.437 1.473 RESID 395 (V): HA 3.260 3.260 3.732 -0.472 RESID 395 (V): C 177.000 177.000 178.212 -1.212 RESID 395 (V): CA 66.450 66.450 66.535 -0.085 RESID 395 (V): CB 31.240 31.240 31.603 -0.363 RESID 395 (V): H 7.160 7.160 7.186 -0.026 RESID 396 (V): N 117.390 117.390 120.055 -2.665 RESID 396 (V): HA 3.450 3.450 3.808 -0.358 RESID 396 (V): C 177.000 177.000 178.169 -1.169 RESID 396 (V): CA 66.830 66.830 66.269 0.561 RESID 396 (V): CB 31.910 31.910 31.366 0.544 RESID 396 (V): H 8.130 8.130 8.390 -0.260 RESID 397 (L): N 118.760 118.760 121.234 -2.474 RESID 397 (L): HA 3.850 3.850 3.961 -0.111 RESID 397 (L): C 178.230 178.230 178.849 -0.619 RESID 397 (L): CA 58.410 58.410 58.248 0.162 RESID 397 (L): CB 42.050 42.050 40.715 1.335 RESID 397 (L): H 7.840 7.840 8.665 -0.825 RESID 398 (A): N 118.670 118.670 121.409 -2.739 RESID 398 (A): HA 4.110 4.110 4.187 -0.077 RESID 398 (A): C 179.970 179.970 179.675 0.295 RESID 398 (A): CA 54.780 54.780 54.866 -0.086 RESID 398 (A): CB 18.810 18.810 18.863 -0.053 RESID 398 (A): H 7.060 7.060 8.006 -0.946 RESID 399 (V): N 117.170 117.170 116.880 0.290 RESID 399 (V): HA 3.380 3.380 3.973 -0.593 RESID 399 (V): C 179.020 179.020 178.601 0.419 RESID 399 (V): CA 64.910 64.910 65.453 -0.543 RESID 399 (V): CB 31.440 31.440 31.546 -0.106 RESID 399 (V): H 7.620 7.620 7.602 0.018 RESID 400 (R): N 124.050 124.050 120.960 3.090 RESID 400 (R): HA 4.220 4.220 3.959 0.261 RESID 400 (R): C 178.560 178.560 178.201 0.359 RESID 400 (R): CA 59.370 59.370 58.592 0.778 RESID 400 (R): CB 29.810 29.810 28.973 0.837 RESID 400 (R): H 8.900 8.900 8.783 0.117 RESID 401 (H): N 116.670 116.670 119.092 -2.422 RESID 401 (H): HA 4.390 4.390 4.220 0.170 RESID 401 (H): C 176.570 176.570 176.850 -0.280 RESID 401 (H): CA 58.440 58.440 58.050 0.390 RESID 401 (H): CB 30.380 30.380 29.923 0.457 RESID 401 (H): H 7.310 7.310 7.997 -0.687 RESID 402 (L): N 115.950 115.950 119.936 -3.986 RESID 402 (L): HA 4.020 4.020 4.047 -0.027 RESID 402 (L): C 177.550 177.550 177.601 -0.051 RESID 402 (L): CA 56.500 56.500 56.701 -0.201 RESID 402 (L): CB 40.240 40.240 42.696 -2.456 RESID 402 (L): H 7.820 7.820 7.478 0.342 RESID 403 (G): N 101.040 101.040 102.213 -1.173 RESID 403 (G): C 173.610 173.610 173.320 0.290 RESID 403 (G): CA 45.590 45.590 45.199 0.391 RESID 403 (G): H 7.340 7.340 8.557 -1.217 RESID 404 (Y): N 119.000 119.000 118.762 0.238 RESID 404 (Y): HA 4.890 4.890 4.784 0.106 RESID 404 (Y): C 176.570 176.570 173.696 2.874 RESID 404 (Y): CA 57.070 57.070 57.344 -0.274 RESID 404 (Y): CB 41.190 41.190 42.451 -1.261 RESID 404 (Y): H 8.090 8.090 7.764 0.326 RESID 405 (E): N 124.770 124.770 121.014 3.756 RESID 405 (E): HA 4.190 4.190 4.359 -0.169 RESID 405 (E): C 175.610 175.610 174.741 0.869 RESID 405 (E): CA 57.170 57.170 55.386 1.784 RESID 405 (E): CB 30.100 30.100 30.241 -0.141 RESID 405 (E): H 9.620 9.620 8.887 0.733 RESID 406 (F): N 115.610 115.610 119.918 -4.308 RESID 406 (F): HA 5.060 5.060 5.016 0.044 RESID 406 (F): C 172.750 172.750 174.294 -1.544 RESID 406 (F): CA 55.920 55.920 55.173 0.747 RESID 406 (F): CB 40.620 40.620 40.066 0.554 RESID 406 (F): H 7.450 7.450 7.036 0.414 RESID 407 (Y): N 118.900 118.900 121.234 -2.334 RESID 407 (Y): HA 4.380 4.380 4.459 -0.079 RESID 407 (Y): C 174.700 174.700 175.641 -0.941 RESID 407 (Y): CA 56.500 56.500 59.345 -2.845 RESID 407 (Y): CB 40.810 40.810 37.843 2.967 RESID 407 (Y): H 8.730 8.730 8.547 0.183 RESID 408 (C): HA 5.350 5.350 5.101 0.249 RESID 408 (C): C 172.630 172.630 173.847 -1.217 RESID 408 (C): CA 56.430 56.430 56.592 -0.162 RESID 408 (C): CB 30.000 30.000 31.206 -1.206 RESID 409 (D): N 129.290 129.290 123.118 6.172 RESID 409 (D): HA 5.240 5.240 5.070 0.170 RESID 409 (D): C 173.840 173.840 174.447 -0.607 RESID 409 (D): CA 53.910 53.910 53.613 0.297 RESID 409 (D): CB 44.920 44.920 45.429 -0.510 RESID 409 (D): H 9.020 9.020 9.299 -0.279 RESID 410 (Y): N 122.830 122.830 121.958 0.872 RESID 410 (Y): HA 4.800 4.800 4.755 0.045 RESID 410 (Y): C 172.800 172.800 174.006 -1.206 RESID 410 (Y): CA 57.170 57.170 57.329 -0.159 RESID 410 (Y): CB 42.630 42.630 39.644 2.986 RESID 410 (Y): H 8.500 8.500 8.662 -0.162 RESID 411 (I): N 128.910 128.910 125.136 3.774 RESID 411 (I): HA 3.860 3.860 4.021 -0.161 RESID 411 (I): C 173.280 173.280 175.053 -1.773 RESID 411 (I): CA 60.510 60.510 59.774 0.736 RESID 411 (I): CB 37.270 37.270 41.102 -3.832 RESID 411 (I): H 7.880 7.880 8.048 -0.168 RESID 412 (D): N 125.340 125.340 124.551 0.789 RESID 412 (D): HA 4.490 4.490 4.526 -0.036 RESID 412 (D): C 176.670 176.670 175.586 1.084 RESID 412 (D): CA 52.670 52.670 52.944 -0.274 RESID 412 (D): CB 42.240 42.240 41.425 0.815 RESID 412 (D): H 7.770 7.770 8.153 -0.383 RESID 413 (E): N 119.050 119.050 118.974 0.076 RESID 413 (E): HA 4.180 4.180 4.208 -0.028 RESID 413 (E): C 176.590 176.590 176.431 0.159 RESID 413 (E): CA 57.360 57.360 56.470 0.890 RESID 413 (E): CB 30.000 30.000 30.020 -0.020 RESID 413 (E): H 8.430 8.430 8.511 -0.081 RESID 414 (N): N 118.870 118.870 118.320 0.550 RESID 414 (N): HA 4.710 4.710 4.656 0.054 RESID 414 (N): C 176.010 176.010 175.891 0.119 RESID 414 (N): CA 53.820 53.820 53.352 0.468 RESID 414 (N): CB 39.090 39.090 39.157 -0.067 RESID 414 (N): H 8.540 8.540 8.537 0.003 RESID 415 (S): N 116.160 116.160 114.451 1.709 RESID 415 (S): HA 4.380 4.380 4.208 0.172 RESID 415 (S): C 174.540 174.540 173.907 0.633 RESID 415 (S): CA 59.370 59.370 60.833 -1.463 RESID 415 (S): CB 63.580 63.580 63.505 0.075 RESID 415 (S): H 8.100 8.100 8.522 -0.422 RESID 416 (N): N 120.250 120.250 119.422 0.828 RESID 416 (N): HA 4.460 4.460 4.605 -0.145 RESID 416 (N): C 179.190 179.190 174.519 4.671 RESID 416 (N): CA 53.530 53.530 53.417 0.113 RESID 416 (N): CB 38.510 38.510 37.931 0.579 RESID 416 (N): H 8.290 8.290 8.254 0.036 RESID 417 (Q): N 119.880 119.880 121.290 -1.410 RESID 417 (Q): C 176.110 176.110 175.091 1.019 RESID 417 (Q): CA 55.920 55.920 56.694 -0.774 RESID 417 (Q): CB 29.240 29.240 31.292 -2.052 RESID 417 (Q): H 8.120 8.120 7.921 0.199 RESID 418 (I): N 120.870 120.870 115.236 5.634 RESID 418 (I): C 176.090 176.090 173.796 2.294 RESID 418 (I): CA 61.660 61.660 59.361 2.299 RESID 418 (I): CB 38.510 38.510 41.701 -3.191 RESID 418 (I): H 7.990 7.990 7.911 0.079 RESID 419 (N): N 122.310 122.310 122.036 0.274 RESID 419 (N): HA 4.700 4.700 4.792 -0.092 RESID 419 (N): C 175.480 175.480 174.390 1.090 RESID 419 (N): CA 53.150 53.150 53.004 0.146 RESID 419 (N): CB 38.710 38.710 38.803 -0.093 RESID 419 (N): H 8.420 8.420 8.540 -0.120 RESID 444 (L): N 121.140 121.140 119.746 1.394 RESID 444 (L): HA 4.260 4.260 4.543 -0.283 RESID 444 (L): C 177.220 177.220 175.976 1.244 RESID 444 (L): CA 55.540 55.540 55.940 -0.400 RESID 444 (L): CB 42.150 42.150 40.822 1.328 RESID 444 (L): H 7.910 7.910 8.330 -0.420 RESID 445 (I): N 120.760 120.760 124.061 -3.301 RESID 445 (I): HA 4.110 4.110 4.476 -0.366 RESID 445 (I): C 176.160 176.160 173.656 2.504 RESID 445 (I): CA 61.180 61.180 60.879 0.301 RESID 445 (I): CB 38.420 38.420 42.115 -3.695 RESID 445 (I): H 7.910 7.910 8.481 -0.571 RESID 446 (Q): N 123.860 123.860 127.234 -3.374 RESID 446 (Q): HA 4.270 4.270 4.706 -0.436 RESID 446 (Q): C 175.830 175.830 174.108 1.722 RESID 446 (Q): CA 55.830 55.830 54.862 0.968 RESID 446 (Q): CB 29.330 29.330 31.101 -1.771 RESID 446 (Q): H 8.310 8.310 8.332 -0.022 RESID 447 (Q): N 121.390 121.390 125.621 -4.231 RESID 447 (Q): HA 4.220 4.220 4.217 0.003 RESID 447 (Q): C 175.620 175.620 176.957 -1.337 RESID 447 (Q): CA 56.110 56.110 56.571 -0.461 RESID 447 (Q): CB 29.620 29.620 29.194 0.426 RESID 447 (Q): H 8.370 8.370 8.110 0.260 RESID 448 (D): N 120.410 120.410 118.458 1.952 RESID 448 (D): HA 4.490 4.490 4.465 0.025 RESID 448 (D): C 175.910 175.910 177.055 -1.145 RESID 448 (D): CA 54.390 54.390 56.279 -1.889 RESID 448 (D): CB 41.100 41.100 40.913 0.187 RESID 448 (D): H 8.250 8.250 8.444 -0.194 RESID 449 (Q): N 118.730 118.730 116.759 1.971 RESID 449 (Q): HA 4.140 4.140 4.451 -0.311 RESID 449 (Q): C 175.300 175.300 174.535 0.765 RESID 449 (Q): CA 55.910 55.910 54.867 1.044 RESID 449 (Q): CB 29.000 29.000 28.380 0.621 RESID 449 (Q): H 8.180 8.180 8.094 0.086 RESID 450 (H): N 120.250 120.250 120.552 -0.302 RESID 450 (H): HA 4.060 4.060 4.553 -0.493 RESID 450 (H): C 172.940 172.940 173.927 -0.987 RESID 450 (H): CA 54.030 54.030 54.875 -0.845 RESID 450 (H): CB 29.590 29.590 30.774 -1.184 RESID 450 (H): H 7.990 7.990 8.012 -0.022 RESID 451 (P): HA 4.380 4.380 4.392 -0.012 RESID 451 (P): C 176.340 176.340 175.866 0.474 RESID 451 (P): CA 63.250 63.250 63.030 0.220 RESID 451 (P): CB 32.190 32.190 32.352 -0.162 RESID 452 (Q): N 120.050 120.050 119.166 0.884 RESID 452 (Q): HA 4.560 4.560 4.370 0.190 RESID 452 (Q): C 177.270 177.270 175.344 1.926 RESID 452 (Q): CA 54.330 54.330 54.942 -0.612 RESID 452 (Q): CB 30.580 30.580 29.757 0.823 RESID 452 (Q): H 8.830 8.830 8.206 0.624 RESID 453 (L): N 123.880 123.880 117.722 6.158 RESID 453 (L): HA 3.460 3.460 4.496 -1.036 RESID 453 (L): C 178.170 178.170 178.590 -0.420 RESID 453 (L): CA 57.400 57.400 56.886 0.514 RESID 453 (L): CB 40.780 40.780 41.258 -0.478 RESID 453 (L): H 8.570 8.570 8.304 0.266 RESID 454 (N): N 113.340 113.340 117.234 -3.894 RESID 454 (N): HA 4.490 4.490 4.516 -0.026 RESID 454 (N): C 175.180 175.180 175.296 -0.116 RESID 454 (N): CA 54.530 54.530 53.759 0.771 RESID 454 (N): CB 37.310 37.310 36.887 0.423 RESID 454 (N): H 8.250 8.250 8.318 -0.068 RESID 455 (D): N 116.700 116.700 120.181 -3.481 RESID 455 (D): HA 4.500 4.500 4.790 -0.290 RESID 455 (D): C 176.370 176.370 175.909 0.461 RESID 455 (D): CA 55.820 55.820 54.684 1.136 RESID 455 (D): CB 41.070 41.070 42.509 -1.439 RESID 455 (D): H 7.540 7.540 8.523 -0.983 RESID 456 (L): N 118.870 118.870 119.599 -0.729 RESID 456 (L): HA 4.290 4.290 4.593 -0.303 RESID 456 (L): C 176.110 176.110 176.568 -0.458 RESID 456 (L): CA 55.720 55.720 54.597 1.123 RESID 456 (L): CB 43.550 43.550 41.831 1.719 RESID 456 (L): H 7.540 7.540 8.315 -0.775 RESID 457 (L): N 119.550 119.550 120.761 -1.211 RESID 457 (L): HA 4.470 4.470 4.591 -0.121 RESID 457 (L): C 175.030 175.030 175.343 -0.313 RESID 457 (L): CA 53.140 53.140 53.904 -0.764 RESID 457 (L): CB 44.540 44.540 44.388 0.152 RESID 457 (L): H 7.770 7.770 8.013 -0.243 RESID 458 (K): N 119.380 119.380 120.862 -1.482 RESID 458 (K): HA 4.350 4.350 4.439 -0.089 RESID 458 (K): C 175.560 175.560 176.035 -0.475 RESID 458 (K): CA 53.240 53.240 55.522 -2.282 RESID 458 (K): CB 33.850 33.850 34.093 -0.243 RESID 458 (K): H 7.330 7.330 8.448 -1.118 RESID 459 (E): N 118.410 118.410 124.583 -6.173 RESID 459 (E): HA 3.930 3.930 4.390 -0.460 RESID 459 (E): C 178.260 178.260 176.673 1.587 RESID 459 (E): CA 57.790 57.790 57.449 0.341 RESID 459 (E): CB 29.400 29.400 29.606 -0.206 RESID 459 (E): H 8.240 8.240 8.406 -0.166 RESID 460 (G): N 112.360 112.360 110.496 1.864 RESID 460 (G): C 173.170 173.170 172.629 0.541 RESID 460 (G): CA 46.320 46.320 44.629 1.691 RESID 460 (G): H 9.010 9.010 8.893 0.117 RESID 461 (Q): N 114.220 114.220 115.533 -1.313 RESID 461 (Q): HA 5.720 5.720 4.823 0.897 RESID 461 (Q): C 174.610 174.610 173.414 1.196 RESID 461 (Q): CA 53.140 53.140 54.254 -1.114 RESID 461 (Q): CB 31.570 31.570 32.526 -0.956 RESID 461 (Q): H 7.480 7.480 7.622 -0.142 RESID 462 (A): N 121.530 121.530 121.869 -0.339 RESID 462 (A): HA 5.500 5.500 4.823 0.677 RESID 462 (A): C 175.350 175.350 174.983 0.367 RESID 462 (A): CA 50.180 50.180 50.632 -0.452 RESID 462 (A): CB 23.760 23.760 22.616 1.144 RESID 462 (A): H 9.290 9.290 8.742 0.548 RESID 463 (M): N 121.620 121.620 120.899 0.721 RESID 463 (M): HA 5.030 5.030 5.309 -0.279 RESID 463 (M): C 174.100 174.100 174.383 -0.283 RESID 463 (M): CA 53.640 53.640 53.183 0.457 RESID 463 (M): CB 35.530 35.530 36.593 -1.063 RESID 463 (M): H 8.930 8.930 9.168 -0.238 RESID 464 (I): N 128.440 128.440 124.486 3.954 RESID 464 (I): HA 4.730 4.730 4.500 0.230 RESID 464 (I): C 173.160 173.160 172.381 0.779 RESID 464 (I): CA 57.300 57.300 59.332 -2.032 RESID 464 (I): CB 36.520 36.520 41.155 -4.635 RESID 464 (I): H 8.950 8.950 8.374 0.576 RESID 465 (R): N 125.870 125.870 129.257 -3.387 RESID 465 (R): HA 5.040 5.040 5.423 -0.383 RESID 465 (R): C 175.820 175.820 174.942 0.878 RESID 465 (R): CA 54.030 54.030 53.798 0.232 RESID 465 (R): CB 34.340 34.340 33.894 0.446 RESID 465 (R): H 8.650 8.650 9.018 -0.368 RESID 466 (F): N 125.750 125.750 123.718 2.032 RESID 466 (F): HA 4.810 4.810 4.856 -0.046 RESID 466 (F): C 175.730 175.730 176.239 -0.509 RESID 466 (F): CA 58.780 58.780 57.343 1.437 RESID 466 (F): CB 39.880 39.880 40.329 -0.449 RESID 466 (F): H 9.030 9.030 9.149 -0.119 RESID 467 (Q): N 117.830 117.830 118.995 -1.165 RESID 467 (Q): HA 4.160 4.160 4.263 -0.103 RESID 467 (Q): C 176.420 176.420 175.532 0.888 RESID 467 (Q): CA 58.560 58.560 57.480 1.080 RESID 467 (Q): CB 29.850 29.850 29.387 0.463 RESID 467 (Q): H 10.380 10.380 9.089 1.291 RESID 468 (N): N 107.540 107.540 114.901 -7.361 RESID 468 (N): HA 4.720 4.720 4.910 -0.190 RESID 468 (N): C 175.230 175.230 174.892 0.338 RESID 468 (N): CA 52.650 52.650 52.695 -0.045 RESID 468 (N): CB 39.880 39.880 41.428 -1.548 RESID 468 (N): H 7.640 7.640 7.775 -0.135 RESID 469 (S): N 115.180 115.180 117.597 -2.417 RESID 469 (S): HA 4.420 4.420 4.252 0.168 RESID 469 (S): C 176.800 176.800 175.313 1.487 RESID 469 (S): CA 60.070 60.070 61.373 -1.303 RESID 469 (S): CB 63.240 63.240 63.166 0.074 RESID 469 (S): H 8.950 8.950 8.754 0.196 RESID 470 (D): N 123.980 123.980 122.002 1.978 RESID 470 (D): HA 4.360 4.360 4.277 0.083 RESID 470 (D): C 178.580 178.580 178.312 0.268 RESID 470 (D): CA 57.400 57.400 57.492 -0.091 RESID 470 (D): CB 40.180 40.180 39.876 0.304 RESID 470 (D): H 8.100 8.100 8.796 -0.696 RESID 471 (E): N 118.670 118.670 120.421 -1.751 RESID 471 (E): HA 3.350 3.350 3.619 -0.269 RESID 471 (E): C 176.700 176.700 178.457 -1.757 RESID 471 (E): CA 59.540 59.540 58.853 0.687 RESID 471 (E): CB 28.190 28.190 28.465 -0.275 RESID 471 (E): H 8.060 8.060 8.220 -0.160 RESID 472 (Q): N 119.700 119.700 118.893 0.807 RESID 472 (Q): HA 4.470 4.470 2.321 2.149 RESID 472 (Q): C 177.220 177.220 177.865 -0.645 RESID 472 (Q): CA 60.470 60.470 57.939 2.531 RESID 472 (Q): CB 27.220 27.220 27.628 -0.408 RESID 472 (Q): H 7.290 7.290 7.342 -0.052 RESID 473 (R): N 117.140 117.140 119.219 -2.079 RESID 473 (R): HA 3.680 3.680 3.823 -0.143 RESID 473 (R): C 180.000 180.000 178.626 1.374 RESID 473 (R): CA 59.480 59.480 59.069 0.411 RESID 473 (R): CB 29.790 29.790 29.825 -0.035 RESID 473 (R): H 7.530 7.530 7.913 -0.383 RESID 474 (L): N 120.880 120.880 119.895 0.985 RESID 474 (L): HA 3.850 3.850 3.924 -0.074 RESID 474 (L): C 179.900 179.900 179.090 0.810 RESID 474 (L): CA 57.500 57.500 58.490 -0.990 RESID 474 (L): CB 40.780 40.780 41.883 -1.103 RESID 474 (L): H 7.610 7.610 8.153 -0.543 RESID 475 (A): N 123.820 123.820 120.345 3.475 RESID 475 (A): HA 3.830 3.830 4.200 -0.370 RESID 475 (A): C 179.610 179.610 179.595 0.015 RESID 475 (A): CA 55.820 55.820 55.182 0.638 RESID 475 (A): CB 18.610 18.610 18.317 0.293 RESID 475 (A): H 8.100 8.100 8.199 -0.099 RESID 476 (I): N 115.850 115.850 120.680 -4.830 RESID 476 (I): HA 3.510 3.510 3.618 -0.108 RESID 476 (I): C 177.940 177.940 177.219 0.721 RESID 476 (I): CA 64.420 64.420 65.384 -0.964 RESID 476 (I): CB 37.010 37.010 38.063 -1.054 RESID 476 (I): H 7.800 7.800 7.969 -0.169 RESID 477 (Q): N 118.010 118.010 118.899 -0.889 RESID 477 (Q): HA 3.880 3.880 3.840 0.040 RESID 477 (Q): C 178.710 178.710 178.482 0.228 RESID 477 (Q): CA 58.880 58.880 59.265 -0.385 RESID 477 (Q): CB 28.310 28.310 28.485 -0.175 RESID 477 (Q): H 7.740 7.740 8.411 -0.671 RESID 478 (K): N 118.840 118.840 119.656 -0.816 RESID 478 (K): HA 3.850 3.850 4.148 -0.298 RESID 478 (K): C 177.450 177.450 179.404 -1.954 RESID 478 (K): CA 58.390 58.390 58.824 -0.434 RESID 478 (K): CB 32.270 32.270 32.447 -0.177 RESID 478 (K): H 7.770 7.770 7.414 0.356 RESID 479 (L): N 116.700 116.700 120.594 -3.894 RESID 479 (L): HA 4.460 4.460 3.890 0.570 RESID 479 (L): C 175.930 175.930 178.705 -2.775 RESID 479 (L): CA 58.590 58.590 57.942 0.648 RESID 479 (L): CB 39.390 39.390 41.805 -2.415 RESID 479 (L): H 7.440 7.440 7.932 -0.492 RESID 480 (L): C 173.840 173.840 177.992 -4.152 RESID 480 (L): CA 61.390 61.390 57.592 3.799 RESID 480 (L): CB 38.440 38.440 42.328 -3.888 RESID 481 (N): N 122.370 122.370 115.317 7.053 RESID 481 (N): C 177.050 177.050 175.581 1.469 RESID 481 (N): CA 53.190 53.190 55.644 -2.454 RESID 481 (N): CB 38.700 38.700 37.700 1.000 RESID 481 (N): H 8.470 8.470 8.141 0.329 RESID 485 (N): HA 4.670 4.670 4.401 0.269 RESID 485 (N): CA 53.440 53.440 53.781 -0.341 RESID 485 (N): CB 38.640 38.640 38.788 -0.148 RESID 486 (K): N 120.240 120.240 120.614 -0.374 RESID 486 (K): HA 4.260 4.260 4.365 -0.105 RESID 486 (K): C 176.130 176.130 176.584 -0.454 RESID 486 (K): CA 56.120 56.120 55.907 0.213 RESID 486 (K): CB 29.270 29.270 33.344 -4.074 RESID 486 (K): H 8.170 8.170 8.301 -0.131 RESID 487 (L): N 121.280 121.280 120.104 1.176 RESID 487 (L): HA 4.050 4.050 4.435 -0.385 RESID 487 (L): C 176.060 176.060 176.232 -0.172 RESID 487 (L): CA 61.460 61.460 54.975 6.485 RESID 487 (L): CB 38.500 38.500 41.951 -3.451 RESID 487 (L): H 8.040 8.040 8.473 -0.433 RESID 488 (Q): N 123.190 123.190 120.171 3.019 RESID 488 (Q): HA 5.170 5.170 4.658 0.512 RESID 488 (Q): C 172.170 172.170 174.184 -2.014 RESID 488 (Q): CA 54.070 54.070 54.720 -0.650 RESID 488 (Q): CB 33.270 33.270 32.084 1.186 RESID 488 (Q): H 8.110 8.110 8.253 -0.143 RESID 489 (I): N 116.500 116.500 121.160 -4.660 RESID 489 (I): HA 4.470 4.470 4.544 -0.074 RESID 489 (I): C 171.910 171.910 173.354 -1.444 RESID 489 (I): CA 59.580 59.580 59.989 -0.409 RESID 489 (I): CB 42.660 42.660 43.033 -0.373 RESID 489 (I): H 8.620 8.620 8.633 -0.013 RESID 490 (E): N 128.900 128.900 128.867 0.033 RESID 490 (E): HA 4.900 4.900 5.200 -0.300 RESID 490 (E): C 175.760 175.760 175.534 0.226 RESID 490 (E): CA 55.220 55.220 55.116 0.104 RESID 490 (E): CB 30.780 30.780 30.894 -0.114 RESID 490 (E): H 8.470 8.470 8.508 -0.038 RESID 491 (I): N 126.060 126.060 122.057 4.003 RESID 491 (I): HA 4.010 4.010 4.546 -0.536 RESID 491 (I): C 174.900 174.900 175.837 -0.937 RESID 491 (I): CA 60.960 60.960 59.714 1.246 RESID 491 (I): CB 40.680 40.680 40.672 0.008 RESID 491 (I): H 8.800 8.800 8.971 -0.171 RESID 492 (R): N 126.620 126.620 128.206 -1.586 RESID 492 (R): HA 3.740 3.740 4.014 -0.274 RESID 492 (R): C 176.470 176.470 175.897 0.573 RESID 492 (R): CA 57.100 57.100 56.923 0.177 RESID 492 (R): CB 29.100 29.100 28.551 0.549 RESID 492 (R): H 9.060 9.060 9.227 -0.167 RESID 493 (G): N 103.390 103.390 104.623 -1.233 RESID 493 (G): C 173.460 173.460 173.702 -0.242 RESID 493 (G): CA 45.620 45.620 45.135 0.485 RESID 493 (G): H 8.620 8.620 8.724 -0.104 RESID 494 (Q): N 120.430 120.430 117.657 2.773 RESID 494 (Q): HA 4.580 4.580 4.593 -0.013 RESID 494 (Q): C 174.240 174.240 174.385 -0.145 RESID 494 (Q): CA 53.390 53.390 53.819 -0.429 RESID 494 (Q): CB 31.020 31.020 31.969 -0.949 RESID 494 (Q): H 7.890 7.890 7.789 0.101 RESID 495 (I): N 124.090 124.090 122.042 2.048 RESID 495 (I): HA 3.940 3.940 4.007 -0.067 RESID 495 (I): C 176.390 176.390 176.026 0.364 RESID 495 (I): CA 61.260 61.260 61.882 -0.622 RESID 495 (I): CB 36.420 36.420 37.863 -1.443 RESID 495 (I): H 8.620 8.620 8.335 0.285 RESID 496 (C): N 129.840 129.840 127.167 2.673 RESID 496 (C): HA 4.580 4.580 4.682 -0.102 RESID 496 (C): C 173.630 173.630 173.171 0.459 RESID 496 (C): CA 58.170 58.170 57.182 0.988 RESID 496 (C): CB 28.580 28.580 32.004 -3.424 RESID 496 (C): H 9.150 9.150 9.221 -0.071 RESID 497 (D): N 122.830 122.830 120.982 1.848 RESID 497 (D): HA 4.770 4.770 4.886 -0.116 RESID 497 (D): C 173.690 173.690 174.558 -0.868 RESID 497 (D): CA 55.620 55.620 54.578 1.042 RESID 497 (D): CB 42.460 42.460 43.373 -0.913 RESID 497 (D): H 7.520 7.520 8.334 -0.814 RESID 498 (V): N 118.890 118.890 121.559 -2.669 RESID 498 (V): HA 4.680 4.680 4.668 0.012 RESID 498 (V): C 174.020 174.020 174.179 -0.159 RESID 498 (V): CA 60.520 60.520 60.282 0.238 RESID 498 (V): CB 33.660 33.660 35.661 -2.001 RESID 498 (V): H 7.550 7.550 7.740 -0.190 RESID 499 (I): N 127.760 127.760 126.519 1.241 RESID 499 (I): HA 4.300 4.300 4.523 -0.223 RESID 499 (I): C 175.520 175.520 175.160 0.360 RESID 499 (I): CA 59.640 59.640 60.510 -0.870 RESID 499 (I): CB 39.230 39.230 39.870 -0.639 RESID 499 (I): H 9.460 9.460 9.178 0.281 RESID 500 (S): N 119.210 119.210 121.582 -2.372 RESID 500 (S): HA 4.570 4.570 4.508 0.062 RESID 500 (S): C 173.560 173.560 173.806 -0.246 RESID 500 (S): CA 58.390 58.390 58.650 -0.260 RESID 500 (S): CB 64.520 64.520 63.474 1.046 RESID 500 (S): H 8.700 8.700 8.804 -0.104 RESID 501 (T): N 117.710 117.710 117.373 0.337 RESID 501 (T): HA 4.470 4.470 4.510 -0.040 RESID 501 (T): C 173.060 173.060 173.096 -0.036 RESID 501 (T): CA 60.270 60.270 61.947 -1.677 RESID 501 (T): CB 69.370 69.370 70.502 -1.132 RESID 501 (T): H 7.330 7.330 7.713 -0.383 RESID 502 (I): N 127.790 127.790 128.689 -0.899 RESID 502 (I): HA 4.300 4.300 4.439 -0.139 RESID 502 (I): C 173.920 173.920 174.257 -0.337 RESID 502 (I): CA 56.710 56.710 57.580 -0.869 RESID 502 (I): CB 37.410 37.410 39.242 -1.831 RESID 502 (I): H 8.460 8.460 8.419 0.041 RESID 503 (P): HA 4.540 4.540 4.416 0.124 RESID 503 (P): C 177.110 177.110 177.767 -0.657 RESID 503 (P): CA 63.140 63.140 62.399 0.741 RESID 503 (P): CB 33.060 33.060 32.624 0.436 RESID 504 (E): N 123.010 123.010 121.604 1.406 RESID 504 (E): HA 4.090 4.090 3.776 0.314 RESID 504 (E): C 178.540 178.540 178.312 0.228 RESID 504 (E): CA 60.270 60.270 60.557 -0.287 RESID 504 (E): CB 29.990 29.990 29.368 0.622 RESID 504 (E): H 8.820 8.820 8.846 -0.026 RESID 505 (D): N 117.450 117.450 118.528 -1.078 RESID 505 (D): HA 4.310 4.310 4.345 -0.035 RESID 505 (D): C 177.890 177.890 179.081 -1.191 RESID 505 (D): CA 57.100 57.100 57.433 -0.333 RESID 505 (D): CB 39.390 39.390 40.191 -0.802 RESID 505 (D): H 8.920 8.920 8.647 0.273 RESID 506 (E): N 121.960 121.960 118.802 3.158 RESID 506 (E): HA 4.040 4.040 4.198 -0.158 RESID 506 (E): C 178.590 178.590 178.651 -0.061 RESID 506 (E): CA 59.080 59.080 59.023 0.057 RESID 506 (E): CB 29.690 29.690 29.633 0.057 RESID 506 (E): H 7.140 7.140 7.560 -0.420 RESID 507 (E): N 120.960 120.960 121.456 -0.496 RESID 507 (E): HA 3.770 3.770 4.023 -0.253 RESID 507 (E): C 177.900 177.900 178.848 -0.948 RESID 507 (E): CA 60.370 60.370 60.328 0.042 RESID 507 (E): CB 29.990 29.990 29.657 0.333 RESID 507 (E): H 8.480 8.480 8.647 -0.167 RESID 508 (K): N 118.640 118.640 117.682 0.958 RESID 508 (K): HA 4.080 4.080 4.056 0.024 RESID 508 (K): C 179.300 179.300 179.341 -0.041 RESID 508 (K): CA 60.170 60.170 59.456 0.713 RESID 508 (K): CB 32.170 32.170 31.703 0.467 RESID 508 (K): H 8.300 8.300 8.443 -0.143 RESID 509 (N): N 117.400 117.400 119.008 -1.608 RESID 509 (N): HA 4.530 4.530 4.491 0.039 RESID 509 (N): C 177.830 177.830 177.890 -0.060 RESID 509 (N): CA 55.820 55.820 56.162 -0.342 RESID 509 (N): CB 37.810 37.810 38.896 -1.086 RESID 509 (N): H 8.100 8.100 7.667 0.433 RESID 510 (Y): N 122.870 122.870 122.088 0.782 RESID 510 (Y): HA 4.080 4.080 4.374 -0.294 RESID 510 (Y): C 177.060 177.060 177.526 -0.466 RESID 510 (Y): CA 62.250 62.250 62.085 0.165 RESID 510 (Y): CB 37.610 37.610 38.544 -0.934 RESID 510 (Y): H 8.530 8.530 8.643 -0.113 RESID 511 (W): N 118.790 118.790 119.631 -0.841 RESID 511 (W): HA 4.130 4.130 3.994 0.136 RESID 511 (W): C 178.810 178.810 178.646 0.164 RESID 511 (W): CA 60.960 60.960 62.526 -1.566 RESID 511 (W): CB 28.760 28.760 29.286 -0.526 RESID 511 (W): H 8.400 8.400 9.176 -0.776 RESID 512 (N): N 118.220 118.220 116.682 1.538 RESID 512 (N): HA 4.510 4.510 4.406 0.104 RESID 512 (N): C 176.820 176.820 177.617 -0.797 RESID 512 (N): CA 56.040 56.040 55.914 0.126 RESID 512 (N): CB 38.300 38.300 37.943 0.357 RESID 512 (N): H 8.200 8.200 8.256 -0.056 RESID 513 (Y): N 121.380 121.380 121.772 -0.392 RESID 513 (Y): HA 4.120 4.120 4.186 -0.066 RESID 513 (Y): C 177.060 177.060 177.611 -0.551 RESID 513 (Y): CA 60.800 60.800 60.989 -0.189 RESID 513 (Y): CB 37.610 37.610 38.283 -0.673 RESID 513 (Y): H 7.740 7.740 8.067 -0.327 RESID 514 (I): N 116.890 116.890 115.634 1.256 RESID 514 (I): HA 3.140 3.140 3.033 0.107 RESID 514 (I): C 178.210 178.210 177.927 0.283 RESID 514 (I): CA 62.740 62.740 64.470 -1.730 RESID 514 (I): CB 36.580 36.580 36.596 -0.016 RESID 514 (I): H 7.750 7.750 8.464 -0.714 RESID 515 (K): N 118.990 118.990 119.665 -0.675 RESID 515 (K): HA 3.830 3.830 3.979 -0.149 RESID 515 (K): C 177.480 177.480 178.821 -1.341 RESID 515 (K): CA 58.380 58.380 58.843 -0.463 RESID 515 (K): CB 32.270 32.270 32.394 -0.124 RESID 515 (K): H 7.720 7.720 8.011 -0.291 RESID 516 (F): N 116.320 116.320 120.241 -3.921 RESID 516 (F): HA 4.410 4.410 4.410 0.000 RESID 516 (F): C 175.710 175.710 176.740 -1.030 RESID 516 (F): CA 58.450 58.450 59.630 -1.180 RESID 516 (F): CB 39.290 39.290 40.077 -0.787 RESID 516 (F): H 7.370 7.370 8.048 -0.678 RESID 517 (K): N 121.590 121.590 118.162 3.428 RESID 517 (K): HA 3.990 3.990 3.990 0.000 RESID 517 (K): C 176.030 176.030 177.455 -1.425 RESID 517 (K): CA 56.410 56.410 58.351 -1.941 RESID 517 (K): CB 32.120 32.120 32.806 -0.686 RESID 517 (K): H 7.470 7.470 8.272 -0.802 RESID 518 (K): N 122.980 122.980 119.486 3.494 RESID 518 (K): HA 4.160 4.160 4.192 -0.032 RESID 518 (K): C 175.510 175.510 176.037 -0.527 RESID 518 (K): CA 56.210 56.210 56.084 0.126 RESID 518 (K): CB 32.760 32.760 33.994 -1.234 RESID 518 (K): H 8.160 8.160 7.991 0.169 N HA C CA CB H RESID 370 (S): 1.747 -0.443 -0.195 0.467 -0.713 0.017 RESID 371 (I): 1.571 0.100 0.006 -1.013 0.701 -0.564 RESID 372 (D): 3.806 -0.287 1.537 1.147 -1.033 0.262 RESID 373 (V): 0.282 -0.254 0.759 1.139 -0.803 -0.138 RESID 374 (E): -0.541 -0.623 0.510 0.653 -0.920 -0.159 RESID 375 (I): 4.452 -1.595 -0.344 2.040 -0.239 -0.261 RESID 376 (K): 4.266 -0.225 -0.948 -1.268 0.203 -2.248 RESID 377 (Q): 1.037 -0.398 -0.622 -0.747 0.684 -0.070 RESID 378 (N): -1.585 0.274 -3.605 -0.458 -0.201 0.778 RESID 379 (C): -6.449 0.398 0.565 0.374 4.493 0.031 RESID 380 (L): -0.686 0.278 3.795 0.646 -1.619 0.601 RESID 381 (I): -5.728 0.047 -0.681 1.734 -0.517 0.449 RESID 382 (K): -0.122 0.534 0.211 -0.460 1.035 0.259 RESID 383 (I): 2.023 -0.144 1.890 0.544 -1.695 0.877 RESID 384 (I): -3.696 0.200 -1.362 1.004 0.141 -0.107 RESID 385 (N): -2.337 -0.124 1.077 0.265 -0.725 -0.580 RESID 386 (I): 0.453 -0.023 2.001 2.350 -0.703 1.625 RESID 387 (P): ----- -0.335 1.911 0.823 -0.837 ----- RESID 388 (Q): 3.076 0.221 -0.999 -0.521 -0.467 0.204 RESID 389 (G): 1.003 ----- 0.540 -1.043 ----- 0.551 RESID 390 (T): 2.065 0.007 0.495 1.125 -0.735 -0.236 RESID 391 (L): 6.897 0.618 0.640 2.540 0.321 1.221 RESID 392 (K): 4.306 -0.432 0.375 1.822 -0.054 1.308 RESID 393 (A): -5.675 -0.046 0.931 -0.239 0.286 0.243 RESID 394 (E): -2.526 -0.138 0.017 0.243 1.014 -0.430 RESID 395 (V): 1.473 -0.472 -1.212 -0.085 -0.363 -0.026 RESID 396 (V): -2.665 -0.358 -1.169 0.561 0.544 -0.260 RESID 397 (L): -2.474 -0.111 -0.619 0.162 1.335 -0.825 RESID 398 (A): -2.739 -0.077 0.295 -0.086 -0.053 -0.946 RESID 399 (V): 0.290 -0.593 0.419 -0.543 -0.106 0.018 RESID 400 (R): 3.090 0.261 0.359 0.778 0.837 0.117 RESID 401 (H): -2.422 0.170 -0.280 0.390 0.457 -0.687 RESID 402 (L): -3.986 -0.027 -0.051 -0.201 -2.456 0.342 RESID 403 (G): -1.173 ----- 0.290 0.391 ----- -1.217 RESID 404 (Y): 0.238 0.106 2.874 -0.274 -1.261 0.326 RESID 405 (E): 3.756 -0.169 0.869 1.784 -0.141 0.733 RESID 406 (F): -4.308 0.044 -1.544 0.747 0.554 0.414 RESID 407 (Y): -2.334 -0.079 -0.941 -2.845 2.967 0.183 RESID 408 (C): ----- 0.249 -1.217 -0.162 -1.206 ----- RESID 409 (D): 6.172 0.170 -0.607 0.297 -0.510 -0.279 RESID 410 (Y): 0.872 0.045 -1.206 -0.159 2.986 -0.162 RESID 411 (I): 3.774 -0.161 -1.773 0.736 -3.832 -0.168 RESID 412 (D): 0.789 -0.036 1.084 -0.274 0.815 -0.383 RESID 413 (E): 0.076 -0.028 0.159 0.890 -0.020 -0.081 RESID 414 (N): 0.550 0.054 0.119 0.468 -0.067 0.003 RESID 415 (S): 1.709 0.172 0.633 -1.463 0.075 -0.422 RESID 416 (N): 0.828 -0.145 4.671 0.113 0.579 0.036 RESID 417 (Q): -1.410 ----- 1.019 -0.774 -2.052 0.199 RESID 418 (I): 5.634 ----- 2.294 2.299 -3.191 0.079 RESID 419 (N): 0.274 -0.092 1.090 0.146 -0.093 -0.120 RESID 444 (L): 1.394 -0.283 1.244 -0.400 1.328 -0.420 RESID 445 (I): -3.301 -0.366 2.504 0.301 -3.695 -0.571 RESID 446 (Q): -3.374 -0.436 1.722 0.968 -1.771 -0.022 RESID 447 (Q): -4.231 0.003 -1.337 -0.461 0.426 0.260 RESID 448 (D): 1.952 0.025 -1.145 -1.889 0.187 -0.194 RESID 449 (Q): 1.971 -0.311 0.765 1.044 0.621 0.086 RESID 450 (H): -0.302 -0.493 -0.987 -0.845 -1.184 -0.022 RESID 451 (P): ----- -0.012 0.474 0.220 -0.162 ----- RESID 452 (Q): 0.884 0.190 1.926 -0.612 0.823 0.624 RESID 453 (L): 6.158 -1.036 -0.420 0.514 -0.478 0.266 RESID 454 (N): -3.894 -0.026 -0.116 0.771 0.423 -0.068 RESID 455 (D): -3.481 -0.290 0.461 1.136 -1.439 -0.983 RESID 456 (L): -0.729 -0.303 -0.458 1.123 1.719 -0.775 RESID 457 (L): -1.211 -0.121 -0.313 -0.764 0.152 -0.243 RESID 458 (K): -1.482 -0.089 -0.475 -2.282 -0.243 -1.118 RESID 459 (E): -6.173 -0.460 1.587 0.341 -0.206 -0.166 RESID 460 (G): 1.864 ----- 0.541 1.691 ----- 0.117 RESID 461 (Q): -1.313 0.897 1.196 -1.114 -0.956 -0.142 RESID 462 (A): -0.339 0.677 0.367 -0.452 1.144 0.548 RESID 463 (M): 0.721 -0.279 -0.283 0.457 -1.063 -0.238 RESID 464 (I): 3.954 0.230 0.779 -2.032 -4.635 0.576 RESID 465 (R): -3.387 -0.383 0.878 0.232 0.446 -0.368 RESID 466 (F): 2.032 -0.046 -0.509 1.437 -0.449 -0.119 RESID 467 (Q): -1.165 -0.103 0.888 1.080 0.463 1.291 RESID 468 (N): -7.361 -0.190 0.338 -0.045 -1.548 -0.135 RESID 469 (S): -2.417 0.168 1.487 -1.303 0.074 0.196 RESID 470 (D): 1.978 0.083 0.268 -0.091 0.304 -0.696 RESID 471 (E): -1.751 -0.269 -1.757 0.687 -0.275 -0.160 RESID 472 (Q): 0.807 2.149 -0.645 2.531 -0.408 -0.052 RESID 473 (R): -2.079 -0.143 1.374 0.411 -0.035 -0.383 RESID 474 (L): 0.985 -0.074 0.810 -0.990 -1.103 -0.543 RESID 475 (A): 3.475 -0.370 0.015 0.638 0.293 -0.099 RESID 476 (I): -4.830 -0.108 0.721 -0.964 -1.054 -0.169 RESID 477 (Q): -0.889 0.040 0.228 -0.385 -0.175 -0.671 RESID 478 (K): -0.816 -0.298 -1.954 -0.434 -0.177 0.356 RESID 479 (L): -3.894 0.570 -2.775 0.648 -2.415 -0.492 RESID 480 (L): ----- ----- -4.152 3.799 -3.888 ----- RESID 481 (N): 7.053 ----- 1.469 -2.454 1.000 0.329 RESID 485 (N): ----- 0.269 ----- -0.341 -0.148 ----- RESID 486 (K): -0.374 -0.105 -0.454 0.213 -4.074 -0.131 RESID 487 (L): 1.176 -0.385 -0.172 6.485 -3.451 -0.433 RESID 488 (Q): 3.019 0.512 -2.014 -0.650 1.186 -0.143 RESID 489 (I): -4.660 -0.074 -1.444 -0.409 -0.373 -0.013 RESID 490 (E): 0.033 -0.300 0.226 0.104 -0.114 -0.038 RESID 491 (I): 4.003 -0.536 -0.937 1.246 0.008 -0.171 RESID 492 (R): -1.586 -0.274 0.573 0.177 0.549 -0.167 RESID 493 (G): -1.233 ----- -0.242 0.485 ----- -0.104 RESID 494 (Q): 2.773 -0.013 -0.145 -0.429 -0.949 0.101 RESID 495 (I): 2.048 -0.067 0.364 -0.622 -1.443 0.285 RESID 496 (C): 2.673 -0.102 0.459 0.988 -3.424 -0.071 RESID 497 (D): 1.848 -0.116 -0.868 1.042 -0.913 -0.814 RESID 498 (V): -2.669 0.012 -0.159 0.238 -2.001 -0.190 RESID 499 (I): 1.241 -0.223 0.360 -0.870 -0.639 0.281 RESID 500 (S): -2.372 0.062 -0.246 -0.260 1.046 -0.104 RESID 501 (T): 0.337 -0.040 -0.036 -1.677 -1.132 -0.383 RESID 502 (I): -0.899 -0.139 -0.337 -0.869 -1.831 0.041 RESID 503 (P): ----- 0.124 -0.657 0.741 0.436 ----- RESID 504 (E): 1.406 0.314 0.228 -0.287 0.622 -0.026 RESID 505 (D): -1.078 -0.035 -1.191 -0.333 -0.802 0.273 RESID 506 (E): 3.158 -0.158 -0.061 0.057 0.057 -0.420 RESID 507 (E): -0.496 -0.253 -0.948 0.042 0.333 -0.167 RESID 508 (K): 0.958 0.024 -0.041 0.713 0.467 -0.143 RESID 509 (N): -1.608 0.039 -0.060 -0.342 -1.086 0.433 RESID 510 (Y): 0.782 -0.294 -0.466 0.165 -0.934 -0.113 RESID 511 (W): -0.841 0.136 0.164 -1.566 -0.526 -0.776 RESID 512 (N): 1.538 0.104 -0.797 0.126 0.357 -0.056 RESID 513 (Y): -0.392 -0.066 -0.551 -0.189 -0.673 -0.327 RESID 514 (I): 1.256 0.107 0.283 -1.730 -0.016 -0.714 RESID 515 (K): -0.675 -0.149 -1.341 -0.463 -0.124 -0.291 RESID 516 (F): -3.921 0.000 -1.030 -1.180 -0.787 -0.678 RESID 517 (K): 3.428 0.000 -1.425 -1.941 -0.686 -0.802 RESID 518 (K): 3.494 -0.032 -0.527 0.126 -1.234 0.169 DATA CS_STAT_INFO N RMS: 2.908 ppm Count: 117 Average Difference: -0.032 +/- 2.920 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 123 Average Difference: 0.048 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.255 ppm Count: 122 Average Difference: -0.058 +/- 1.259 ppm DATA CS_STAT_INFO CA RMS: 1.220 ppm Count: 123 Average Difference: -0.147 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 1.418 ppm Count: 119 Average Difference: 0.403 +/- 1.365 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 117 Average Difference: 0.079 +/- 0.522 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 369 (V): N 121.230 121.230 120.222 1.008 RESID 369 (V): HA 4.100 4.100 4.413 -0.313 RESID 369 (V): C 175.940 175.940 174.850 1.090 RESID 369 (V): CA 62.050 62.050 62.760 -0.710 RESID 369 (V): CB 32.770 32.770 33.160 -0.390 RESID 369 (V): H 8.090 8.090 8.044 0.046 RESID 370 (S): N 119.420 119.420 119.227 0.193 RESID 370 (S): HA 4.410 4.410 4.792 -0.382 RESID 370 (S): C 174.320 174.320 175.114 -0.794 RESID 370 (S): CA 58.120 58.120 57.345 0.775 RESID 370 (S): CB 63.670 63.670 65.932 -2.262 RESID 370 (S): H 8.280 8.280 8.255 0.025 RESID 371 (I): N 122.200 122.200 120.459 1.741 RESID 371 (I): HA 4.110 4.110 3.997 0.113 RESID 371 (I): C 175.560 175.560 175.526 0.034 RESID 371 (I): CA 61.090 61.090 62.060 -0.970 RESID 371 (I): CB 38.990 38.990 38.084 0.906 RESID 371 (I): H 8.080 8.080 8.382 -0.302 RESID 372 (D): N 124.040 124.040 120.029 4.011 RESID 372 (D): HA 4.550 4.550 4.773 -0.223 RESID 372 (D): C 175.960 175.960 174.694 1.266 RESID 372 (D): CA 54.390 54.390 53.445 0.945 RESID 372 (D): CB 41.190 41.190 41.586 -0.396 RESID 372 (D): H 8.250 8.250 8.056 0.194 RESID 373 (V): N 119.830 119.830 119.997 -0.167 RESID 373 (V): HA 4.030 4.030 4.223 -0.193 RESID 373 (V): C 175.230 175.230 174.787 0.443 RESID 373 (V): CA 61.950 61.950 61.073 0.877 RESID 373 (V): CB 32.870 32.870 34.141 -1.271 RESID 373 (V): H 7.930 7.930 8.014 -0.084 RESID 374 (E): N 124.720 124.720 126.088 -1.368 RESID 374 (E): HA 4.120 4.120 4.799 -0.679 RESID 374 (E): C 175.510 175.510 175.633 -0.123 RESID 374 (E): CA 55.920 55.920 55.306 0.614 RESID 374 (E): CB 30.380 30.380 31.108 -0.728 RESID 374 (E): H 8.190 8.190 8.293 -0.103 RESID 375 (I): N 122.280 122.280 118.500 3.780 RESID 375 (I): HA 2.690 2.690 4.289 -1.599 RESID 375 (I): C 175.380 175.380 176.114 -0.734 RESID 375 (I): CA 61.380 61.380 59.984 1.396 RESID 375 (I): CB 38.320 38.320 38.288 0.032 RESID 375 (I): H 7.850 7.850 8.170 -0.320 RESID 376 (K): N 125.620 125.620 120.427 5.193 RESID 376 (K): HA 4.250 4.250 4.483 -0.233 RESID 376 (K): C 175.520 175.520 176.894 -1.374 RESID 376 (K): CA 54.580 54.580 55.548 -0.968 RESID 376 (K): CB 33.640 33.640 33.126 0.514 RESID 376 (K): H 6.030 6.030 8.321 -2.291 RESID 377 (Q): N 122.160 122.160 119.562 2.598 RESID 377 (Q): HA 4.220 4.220 4.537 -0.317 RESID 377 (Q): C 176.290 176.290 176.983 -0.693 RESID 377 (Q): CA 56.500 56.500 57.400 -0.900 RESID 377 (Q): CB 30.100 30.100 29.632 0.468 RESID 377 (Q): H 8.370 8.370 8.591 -0.221 RESID 378 (N): N 117.500 117.500 118.839 -1.339 RESID 378 (N): HA 4.690 4.690 4.409 0.281 RESID 378 (N): C 173.390 173.390 176.829 -3.439 RESID 378 (N): CA 54.870 54.870 55.276 -0.406 RESID 378 (N): CB 37.650 37.650 37.465 0.185 RESID 378 (N): H 9.420 9.420 8.446 0.974 RESID 379 (C): N 109.370 109.370 116.881 -7.511 RESID 379 (C): HA 4.620 4.620 4.232 0.388 RESID 379 (C): C 174.190 174.190 173.521 0.669 RESID 379 (C): CA 59.940 59.940 58.640 1.300 RESID 379 (C): CB 29.520 29.520 25.076 4.444 RESID 379 (C): H 8.360 8.360 8.229 0.131 RESID 380 (L): N 119.790 119.790 120.823 -1.033 RESID 380 (L): HA 5.800 5.800 5.411 0.389 RESID 380 (L): C 179.190 179.190 175.224 3.966 RESID 380 (L): CA 54.200 54.200 53.665 0.535 RESID 380 (L): CB 44.350 44.350 45.751 -1.401 RESID 380 (L): H 8.300 8.300 7.764 0.536 RESID 381 (I): N 111.700 111.700 117.453 -5.753 RESID 381 (I): HA 4.610 4.610 4.586 0.024 RESID 381 (I): C 172.220 172.220 173.020 -0.800 RESID 381 (I): CA 61.380 61.380 59.450 1.930 RESID 381 (I): CB 41.670 41.670 42.290 -0.620 RESID 381 (I): H 8.670 8.670 8.207 0.463 RESID 382 (K): N 122.500 122.500 122.371 0.129 RESID 382 (K): HA 5.410 5.410 4.852 0.558 RESID 382 (K): C 174.550 174.550 174.297 0.253 RESID 382 (K): CA 54.200 54.200 54.553 -0.353 RESID 382 (K): CB 37.460 37.460 36.541 0.919 RESID 382 (K): H 8.570 8.570 8.335 0.235 RESID 383 (I): N 126.610 126.610 124.612 1.998 RESID 383 (I): HA 4.740 4.740 5.037 -0.297 RESID 383 (I): C 175.430 175.430 173.634 1.796 RESID 383 (I): CA 60.130 60.130 59.564 0.566 RESID 383 (I): CB 40.330 40.330 42.016 -1.686 RESID 383 (I): H 9.150 9.150 8.272 0.878 RESID 384 (I): N 118.160 118.160 121.988 -3.828 RESID 384 (I): HA 5.250 5.250 5.089 0.161 RESID 384 (I): C 174.190 174.190 175.581 -1.391 RESID 384 (I): CA 59.940 59.940 58.961 0.980 RESID 384 (I): CB 41.380 41.380 41.346 0.034 RESID 384 (I): H 8.680 8.680 9.008 -0.328 RESID 385 (N): N 113.020 113.020 115.159 -2.139 RESID 385 (N): HA 4.300 4.300 4.432 -0.132 RESID 385 (N): C 175.050 175.050 174.287 0.763 RESID 385 (N): CA 54.200 54.200 54.029 0.171 RESID 385 (N): CB 36.700 36.700 37.160 -0.460 RESID 385 (N): H 8.210 8.210 8.651 -0.441 RESID 386 (I): N 122.070 122.070 121.684 0.386 RESID 386 (I): HA 4.190 4.190 4.204 -0.014 RESID 386 (I): C 176.090 176.090 174.791 1.299 RESID 386 (I): CA 60.610 60.610 59.069 1.541 RESID 386 (I): CB 38.710 38.710 39.319 -0.610 RESID 386 (I): H 9.080 9.080 7.550 1.530 RESID 387 (P): HA 4.240 4.240 4.576 -0.336 RESID 387 (P): C 177.890 177.890 176.576 1.314 RESID 387 (P): CA 63.040 63.040 62.080 0.960 RESID 387 (P): CB 31.800 31.800 32.597 -0.797 RESID 388 (Q): N 125.840 125.840 122.193 3.647 RESID 388 (Q): HA 4.170 4.170 3.984 0.186 RESID 388 (Q): C 176.820 176.820 177.627 -0.807 RESID 388 (Q): CA 57.640 57.640 57.638 0.002 RESID 388 (Q): CB 28.370 28.370 28.995 -0.625 RESID 388 (Q): H 8.820 8.820 8.679 0.141 RESID 389 (G): N 114.500 114.500 114.576 -0.076 RESID 389 (G): C 174.670 174.670 174.285 0.385 RESID 389 (G): CA 44.730 44.730 45.795 -1.065 RESID 389 (G): H 9.260 9.260 8.742 0.518 RESID 390 (T): N 117.920 117.920 117.608 0.312 RESID 390 (T): HA 3.920 3.920 3.941 -0.021 RESID 390 (T): C 175.380 175.380 174.685 0.695 RESID 390 (T): CA 64.340 64.340 63.338 1.002 RESID 390 (T): CB 68.170 68.170 68.923 -0.753 RESID 390 (T): H 7.470 7.470 7.888 -0.418 RESID 391 (L): N 131.720 131.720 124.958 6.762 RESID 391 (L): HA 4.740 4.740 4.323 0.417 RESID 391 (L): C 179.070 179.070 178.469 0.601 RESID 391 (L): CA 54.390 54.390 51.794 2.596 RESID 391 (L): CB 42.440 42.440 41.888 0.552 RESID 391 (L): H 9.400 9.400 8.241 1.159 RESID 392 (K): N 125.440 125.440 121.590 3.850 RESID 392 (K): HA 3.480 3.480 3.875 -0.395 RESID 392 (K): C 178.260 178.260 177.874 0.386 RESID 392 (K): CA 61.180 61.180 59.353 1.827 RESID 392 (K): CB 31.820 31.820 31.793 0.027 RESID 392 (K): H 9.920 9.920 8.532 1.388 RESID 393 (A): N 117.000 117.000 122.597 -5.597 RESID 393 (A): HA 3.950 3.950 4.016 -0.066 RESID 393 (A): C 180.330 180.330 179.383 0.947 RESID 393 (A): CA 55.160 55.160 55.432 -0.272 RESID 393 (A): CB 18.620 18.620 18.346 0.274 RESID 393 (A): H 8.710 8.710 8.541 0.169 RESID 394 (E): N 115.330 115.330 117.668 -2.338 RESID 394 (E): HA 3.950 3.950 4.142 -0.192 RESID 394 (E): C 179.170 179.170 179.103 0.067 RESID 394 (E): CA 58.790 58.790 58.434 0.356 RESID 394 (E): CB 29.900 29.900 28.741 1.159 RESID 394 (E): H 7.400 7.400 7.828 -0.428 RESID 395 (V): N 121.910 121.910 120.403 1.507 RESID 395 (V): HA 3.260 3.260 3.774 -0.514 RESID 395 (V): C 177.000 177.000 178.291 -1.291 RESID 395 (V): CA 66.450 66.450 65.748 0.702 RESID 395 (V): CB 31.240 31.240 31.066 0.174 RESID 395 (V): H 7.160 7.160 7.330 -0.170 RESID 396 (V): N 117.390 117.390 119.950 -2.560 RESID 396 (V): HA 3.450 3.450 3.759 -0.309 RESID 396 (V): C 177.000 177.000 178.150 -1.150 RESID 396 (V): CA 66.830 66.830 67.055 -0.225 RESID 396 (V): CB 31.910 31.910 31.780 0.129 RESID 396 (V): H 8.130 8.130 8.408 -0.278 RESID 397 (L): N 118.760 118.760 120.996 -2.236 RESID 397 (L): HA 3.850 3.850 3.916 -0.066 RESID 397 (L): C 178.230 178.230 178.142 0.088 RESID 397 (L): CA 58.410 58.410 57.354 1.056 RESID 397 (L): CB 42.050 42.050 40.538 1.512 RESID 397 (L): H 7.840 7.840 8.486 -0.646 RESID 398 (A): N 118.670 118.670 121.748 -3.078 RESID 398 (A): HA 4.110 4.110 4.115 -0.005 RESID 398 (A): C 179.970 179.970 179.721 0.249 RESID 398 (A): CA 54.780 54.780 55.245 -0.465 RESID 398 (A): CB 18.810 18.810 18.610 0.200 RESID 398 (A): H 7.060 7.060 8.287 -1.227 RESID 399 (V): N 117.170 117.170 114.771 2.399 RESID 399 (V): HA 3.380 3.380 3.995 -0.615 RESID 399 (V): C 179.020 179.020 178.340 0.680 RESID 399 (V): CA 64.910 64.910 65.421 -0.511 RESID 399 (V): CB 31.440 31.440 31.142 0.298 RESID 399 (V): H 7.620 7.620 7.587 0.033 RESID 400 (R): N 124.050 124.050 120.195 3.855 RESID 400 (R): HA 4.220 4.220 4.131 0.089 RESID 400 (R): C 178.560 178.560 179.174 -0.614 RESID 400 (R): CA 59.370 59.370 58.080 1.290 RESID 400 (R): CB 29.810 29.810 29.536 0.274 RESID 400 (R): H 8.900 8.900 8.216 0.684 RESID 401 (H): N 116.670 116.670 117.969 -1.299 RESID 401 (H): HA 4.390 4.390 4.289 0.101 RESID 401 (H): C 176.570 176.570 177.132 -0.562 RESID 401 (H): CA 58.440 58.440 58.930 -0.490 RESID 401 (H): CB 30.380 30.380 29.786 0.594 RESID 401 (H): H 7.310 7.310 8.357 -1.047 RESID 402 (L): N 115.950 115.950 119.409 -3.459 RESID 402 (L): HA 4.020 4.020 4.289 -0.269 RESID 402 (L): C 177.550 177.550 177.931 -0.381 RESID 402 (L): CA 56.500 56.500 56.757 -0.257 RESID 402 (L): CB 40.240 40.240 42.796 -2.556 RESID 402 (L): H 7.820 7.820 7.385 0.435 RESID 403 (G): N 101.040 101.040 102.277 -1.237 RESID 403 (G): C 173.610 173.610 173.404 0.206 RESID 403 (G): CA 45.590 45.590 45.336 0.254 RESID 403 (G): H 7.340 7.340 8.599 -1.259 RESID 404 (Y): N 119.000 119.000 119.006 -0.006 RESID 404 (Y): HA 4.890 4.890 4.789 0.101 RESID 404 (Y): C 176.570 176.570 173.560 3.010 RESID 404 (Y): CA 57.070 57.070 57.608 -0.538 RESID 404 (Y): CB 41.190 41.190 42.471 -1.281 RESID 404 (Y): H 8.090 8.090 7.651 0.439 RESID 405 (E): N 124.770 124.770 120.977 3.793 RESID 405 (E): HA 4.190 4.190 4.301 -0.111 RESID 405 (E): C 175.610 175.610 174.461 1.149 RESID 405 (E): CA 57.170 57.170 55.342 1.828 RESID 405 (E): CB 30.100 30.100 30.089 0.011 RESID 405 (E): H 9.620 9.620 8.777 0.843 RESID 406 (F): N 115.610 115.610 119.363 -3.753 RESID 406 (F): HA 5.060 5.060 4.575 0.485 RESID 406 (F): C 172.750 172.750 174.684 -1.934 RESID 406 (F): CA 55.920 55.920 54.887 1.033 RESID 406 (F): CB 40.620 40.620 39.902 0.718 RESID 406 (F): H 7.450 7.450 6.682 0.768 RESID 407 (Y): N 118.900 118.900 120.999 -2.099 RESID 407 (Y): HA 4.380 4.380 4.509 -0.129 RESID 407 (Y): C 174.700 174.700 175.466 -0.766 RESID 407 (Y): CA 56.500 56.500 57.579 -1.079 RESID 407 (Y): CB 40.810 40.810 36.891 3.919 RESID 407 (Y): H 8.730 8.730 7.601 1.129 RESID 408 (C): HA 5.350 5.350 4.883 0.467 RESID 408 (C): C 172.630 172.630 173.498 -0.868 RESID 408 (C): CA 56.430 56.430 57.361 -0.931 RESID 408 (C): CB 30.000 30.000 31.973 -1.973 RESID 409 (D): N 129.290 129.290 122.747 6.543 RESID 409 (D): HA 5.240 5.240 5.099 0.141 RESID 409 (D): C 173.840 173.840 174.696 -0.856 RESID 409 (D): CA 53.910 53.910 53.454 0.456 RESID 409 (D): CB 44.920 44.920 45.405 -0.485 RESID 409 (D): H 9.020 9.020 9.242 -0.222 RESID 410 (Y): N 122.830 122.830 121.743 1.087 RESID 410 (Y): HA 4.800 4.800 4.696 0.104 RESID 410 (Y): C 172.800 172.800 174.053 -1.253 RESID 410 (Y): CA 57.170 57.170 57.492 -0.322 RESID 410 (Y): CB 42.630 42.630 39.770 2.860 RESID 410 (Y): H 8.500 8.500 8.553 -0.053 RESID 411 (I): N 128.910 128.910 121.957 6.953 RESID 411 (I): HA 3.860 3.860 4.164 -0.304 RESID 411 (I): C 173.280 173.280 174.590 -1.310 RESID 411 (I): CA 60.510 60.510 59.351 1.159 RESID 411 (I): CB 37.270 37.270 41.256 -3.986 RESID 411 (I): H 7.880 7.880 7.915 -0.035 RESID 412 (D): N 125.340 125.340 123.708 1.632 RESID 412 (D): HA 4.490 4.490 4.551 -0.061 RESID 412 (D): C 176.670 176.670 175.674 0.996 RESID 412 (D): CA 52.670 52.670 52.946 -0.276 RESID 412 (D): CB 42.240 42.240 41.772 0.468 RESID 412 (D): H 7.770 7.770 8.068 -0.298 RESID 413 (E): N 119.050 119.050 118.674 0.376 RESID 413 (E): HA 4.180 4.180 4.130 0.050 RESID 413 (E): C 176.590 176.590 177.327 -0.737 RESID 413 (E): CA 57.360 57.360 57.336 0.024 RESID 413 (E): CB 30.000 30.000 29.370 0.630 RESID 413 (E): H 8.430 8.430 8.445 -0.015 RESID 414 (N): N 118.870 118.870 121.454 -2.584 RESID 414 (N): HA 4.710 4.710 4.530 0.180 RESID 414 (N): C 176.010 176.010 176.234 -0.224 RESID 414 (N): CA 53.820 53.820 53.711 0.109 RESID 414 (N): CB 39.090 39.090 38.771 0.319 RESID 414 (N): H 8.540 8.540 8.478 0.062 RESID 415 (S): N 116.160 116.160 116.799 -0.639 RESID 415 (S): HA 4.380 4.380 4.295 0.085 RESID 415 (S): C 174.540 174.540 173.716 0.824 RESID 415 (S): CA 59.370 59.370 58.829 0.541 RESID 415 (S): CB 63.580 63.580 62.114 1.466 RESID 415 (S): H 8.100 8.100 8.434 -0.334 RESID 416 (N): N 120.250 120.250 122.878 -2.628 RESID 416 (N): HA 4.460 4.460 4.821 -0.361 RESID 416 (N): C 179.190 179.190 174.442 4.748 RESID 416 (N): CA 53.530 53.530 52.449 1.081 RESID 416 (N): CB 38.510 38.510 39.039 -0.529 RESID 416 (N): H 8.290 8.290 8.470 -0.180 RESID 417 (Q): N 119.880 119.880 119.242 0.638 RESID 417 (Q): C 176.110 176.110 175.134 0.976 RESID 417 (Q): CA 55.920 55.920 55.837 0.083 RESID 417 (Q): CB 29.240 29.240 29.432 -0.192 RESID 417 (Q): H 8.120 8.120 8.340 -0.220 RESID 418 (I): N 120.870 120.870 114.161 6.709 RESID 418 (I): C 176.090 176.090 174.219 1.871 RESID 418 (I): CA 61.660 61.660 58.999 2.661 RESID 418 (I): CB 38.510 38.510 41.534 -3.024 RESID 418 (I): H 7.990 7.990 8.213 -0.223 RESID 419 (N): N 122.310 122.310 120.750 1.560 RESID 419 (N): HA 4.700 4.700 4.685 0.015 RESID 419 (N): C 175.480 175.480 174.264 1.216 RESID 419 (N): CA 53.150 53.150 53.703 -0.553 RESID 419 (N): CB 38.710 38.710 38.520 0.190 RESID 419 (N): H 8.420 8.420 8.641 -0.221 RESID 444 (L): N 121.140 121.140 121.241 -0.101 RESID 444 (L): HA 4.260 4.260 4.704 -0.444 RESID 444 (L): C 177.220 177.220 175.460 1.760 RESID 444 (L): CA 55.540 55.540 54.691 0.849 RESID 444 (L): CB 42.150 42.150 43.054 -0.904 RESID 444 (L): H 7.910 7.910 8.383 -0.473 RESID 445 (I): N 120.760 120.760 123.367 -2.607 RESID 445 (I): HA 4.110 4.110 4.444 -0.334 RESID 445 (I): C 176.160 176.160 173.732 2.428 RESID 445 (I): CA 61.180 61.180 60.330 0.850 RESID 445 (I): CB 38.420 38.420 40.876 -2.456 RESID 445 (I): H 7.910 7.910 8.319 -0.409 RESID 446 (Q): N 123.860 123.860 127.297 -3.437 RESID 446 (Q): HA 4.270 4.270 4.546 -0.276 RESID 446 (Q): C 175.830 175.830 174.429 1.401 RESID 446 (Q): CA 55.830 55.830 55.125 0.705 RESID 446 (Q): CB 29.330 29.330 31.890 -2.560 RESID 446 (Q): H 8.310 8.310 8.205 0.105 RESID 447 (Q): N 121.390 121.390 123.567 -2.177 RESID 447 (Q): HA 4.220 4.220 3.963 0.257 RESID 447 (Q): C 175.620 175.620 177.617 -1.997 RESID 447 (Q): CA 56.110 56.110 59.741 -3.631 RESID 447 (Q): CB 29.620 29.620 28.392 1.228 RESID 447 (Q): H 8.370 8.370 8.877 -0.507 RESID 448 (D): N 120.410 120.410 118.063 2.347 RESID 448 (D): HA 4.490 4.490 4.420 0.070 RESID 448 (D): C 175.910 175.910 177.780 -1.870 RESID 448 (D): CA 54.390 54.390 56.566 -2.176 RESID 448 (D): CB 41.100 41.100 40.142 0.958 RESID 448 (D): H 8.250 8.250 8.504 -0.254 RESID 449 (Q): N 118.730 118.730 119.652 -0.922 RESID 449 (Q): HA 4.140 4.140 4.342 -0.202 RESID 449 (Q): C 175.300 175.300 175.090 0.210 RESID 449 (Q): CA 55.910 55.910 55.003 0.907 RESID 449 (Q): CB 29.000 29.000 28.178 0.822 RESID 449 (Q): H 8.180 8.180 8.302 -0.122 RESID 450 (H): N 120.250 120.250 118.580 1.670 RESID 450 (H): HA 4.060 4.060 4.831 -0.771 RESID 450 (H): C 172.940 172.940 173.185 -0.245 RESID 450 (H): CA 54.030 54.030 53.769 0.261 RESID 450 (H): CB 29.590 29.590 29.826 -0.236 RESID 450 (H): H 7.990 7.990 7.549 0.441 RESID 451 (P): HA 4.380 4.380 4.346 0.034 RESID 451 (P): C 176.340 176.340 175.650 0.690 RESID 451 (P): CA 63.250 63.250 62.623 0.627 RESID 451 (P): CB 32.190 32.190 32.532 -0.342 RESID 452 (Q): N 120.050 120.050 119.942 0.108 RESID 452 (Q): HA 4.560 4.560 4.427 0.133 RESID 452 (Q): C 177.270 177.270 176.982 0.288 RESID 452 (Q): CA 54.330 54.330 54.541 -0.211 RESID 452 (Q): CB 30.580 30.580 29.726 0.854 RESID 452 (Q): H 8.830 8.830 8.181 0.649 RESID 453 (L): N 123.880 123.880 120.751 3.129 RESID 453 (L): HA 3.460 3.460 4.266 -0.806 RESID 453 (L): C 178.170 178.170 176.853 1.317 RESID 453 (L): CA 57.400 57.400 54.980 2.420 RESID 453 (L): CB 40.780 40.780 39.089 1.691 RESID 453 (L): H 8.570 8.570 8.504 0.066 RESID 454 (N): N 113.340 113.340 118.347 -5.007 RESID 454 (N): HA 4.490 4.490 4.589 -0.099 RESID 454 (N): C 175.180 175.180 175.354 -0.174 RESID 454 (N): CA 54.530 54.530 53.959 0.571 RESID 454 (N): CB 37.310 37.310 38.432 -1.122 RESID 454 (N): H 8.250 8.250 8.439 -0.189 RESID 455 (D): N 116.700 116.700 119.582 -2.882 RESID 455 (D): HA 4.500 4.500 4.428 0.072 RESID 455 (D): C 176.370 176.370 176.778 -0.408 RESID 455 (D): CA 55.820 55.820 56.316 -0.496 RESID 455 (D): CB 41.070 41.070 40.961 0.109 RESID 455 (D): H 7.540 7.540 8.277 -0.737 RESID 456 (L): N 118.870 118.870 119.938 -1.068 RESID 456 (L): HA 4.290 4.290 4.436 -0.146 RESID 456 (L): C 176.110 176.110 177.447 -1.337 RESID 456 (L): CA 55.720 55.720 54.974 0.746 RESID 456 (L): CB 43.550 43.550 42.473 1.077 RESID 456 (L): H 7.540 7.540 8.088 -0.548 RESID 457 (L): N 119.550 119.550 120.136 -0.586 RESID 457 (L): HA 4.470 4.470 4.449 0.021 RESID 457 (L): C 175.030 175.030 175.725 -0.695 RESID 457 (L): CA 53.140 53.140 54.143 -1.003 RESID 457 (L): CB 44.540 44.540 43.148 1.392 RESID 457 (L): H 7.770 7.770 7.930 -0.160 RESID 458 (K): N 119.380 119.380 120.663 -1.283 RESID 458 (K): HA 4.350 4.350 4.584 -0.234 RESID 458 (K): C 175.560 175.560 176.183 -0.623 RESID 458 (K): CA 53.240 53.240 54.635 -1.395 RESID 458 (K): CB 33.850 33.850 34.574 -0.724 RESID 458 (K): H 7.330 7.330 8.289 -0.959 RESID 459 (E): N 118.410 118.410 125.522 -7.112 RESID 459 (E): HA 3.930 3.930 4.279 -0.349 RESID 459 (E): C 178.260 178.260 176.874 1.386 RESID 459 (E): CA 57.790 57.790 57.425 0.365 RESID 459 (E): CB 29.400 29.400 29.533 -0.133 RESID 459 (E): H 8.240 8.240 8.932 -0.692 RESID 460 (G): N 112.360 112.360 110.769 1.591 RESID 460 (G): C 173.170 173.170 172.791 0.379 RESID 460 (G): CA 46.320 46.320 44.621 1.699 RESID 460 (G): H 9.010 9.010 8.772 0.238 RESID 461 (Q): N 114.220 114.220 115.340 -1.120 RESID 461 (Q): HA 5.720 5.720 4.723 0.997 RESID 461 (Q): C 174.610 174.610 173.218 1.392 RESID 461 (Q): CA 53.140 53.140 54.171 -1.031 RESID 461 (Q): CB 31.570 31.570 32.457 -0.887 RESID 461 (Q): H 7.480 7.480 7.644 -0.164 RESID 462 (A): N 121.530 121.530 122.178 -0.648 RESID 462 (A): HA 5.500 5.500 4.793 0.707 RESID 462 (A): C 175.350 175.350 175.003 0.347 RESID 462 (A): CA 50.180 50.180 50.746 -0.566 RESID 462 (A): CB 23.760 23.760 22.674 1.087 RESID 462 (A): H 9.290 9.290 8.794 0.496 RESID 463 (M): N 121.620 121.620 120.572 1.048 RESID 463 (M): HA 5.030 5.030 5.218 -0.188 RESID 463 (M): C 174.100 174.100 174.418 -0.318 RESID 463 (M): CA 53.640 53.640 53.242 0.398 RESID 463 (M): CB 35.530 35.530 36.612 -1.082 RESID 463 (M): H 8.930 8.930 9.134 -0.204 RESID 464 (I): N 128.440 128.440 124.022 4.418 RESID 464 (I): HA 4.730 4.730 4.474 0.256 RESID 464 (I): C 173.160 173.160 172.354 0.806 RESID 464 (I): CA 57.300 57.300 59.318 -2.018 RESID 464 (I): CB 36.520 36.520 41.128 -4.608 RESID 464 (I): H 8.950 8.950 8.275 0.675 RESID 465 (R): N 125.870 125.870 129.497 -3.627 RESID 465 (R): HA 5.040 5.040 5.397 -0.357 RESID 465 (R): C 175.820 175.820 174.045 1.775 RESID 465 (R): CA 54.030 54.030 53.773 0.257 RESID 465 (R): CB 34.340 34.340 33.979 0.361 RESID 465 (R): H 8.650 8.650 9.074 -0.424 RESID 466 (F): N 125.750 125.750 122.927 2.823 RESID 466 (F): HA 4.810 4.810 4.677 0.133 RESID 466 (F): C 175.730 175.730 176.183 -0.453 RESID 466 (F): CA 58.780 58.780 57.189 1.591 RESID 466 (F): CB 39.880 39.880 40.565 -0.685 RESID 466 (F): H 9.030 9.030 8.745 0.285 RESID 467 (Q): N 117.830 117.830 118.226 -0.396 RESID 467 (Q): HA 4.160 4.160 4.100 0.060 RESID 467 (Q): C 176.420 176.420 175.222 1.198 RESID 467 (Q): CA 58.560 58.560 57.196 1.364 RESID 467 (Q): CB 29.850 29.850 29.203 0.646 RESID 467 (Q): H 10.380 10.380 8.882 1.498 RESID 468 (N): N 107.540 107.540 114.258 -6.718 RESID 468 (N): HA 4.720 4.720 4.844 -0.124 RESID 468 (N): C 175.230 175.230 174.671 0.559 RESID 468 (N): CA 52.650 52.650 52.694 -0.044 RESID 468 (N): CB 39.880 39.880 42.110 -2.230 RESID 468 (N): H 7.640 7.640 7.615 0.025 RESID 469 (S): N 115.180 115.180 118.787 -3.607 RESID 469 (S): HA 4.420 4.420 4.211 0.209 RESID 469 (S): C 176.800 176.800 175.695 1.105 RESID 469 (S): CA 60.070 60.070 61.605 -1.535 RESID 469 (S): CB 63.240 63.240 62.952 0.289 RESID 469 (S): H 8.950 8.950 8.768 0.182 RESID 470 (D): N 123.980 123.980 120.269 3.711 RESID 470 (D): HA 4.360 4.360 4.226 0.134 RESID 470 (D): C 178.580 178.580 178.075 0.505 RESID 470 (D): CA 57.400 57.400 57.873 -0.473 RESID 470 (D): CB 40.180 40.180 40.108 0.072 RESID 470 (D): H 8.100 8.100 8.789 -0.689 RESID 471 (E): N 118.670 118.670 119.547 -0.877 RESID 471 (E): HA 3.350 3.350 3.616 -0.267 RESID 471 (E): C 176.700 176.700 178.308 -1.608 RESID 471 (E): CA 59.540 59.540 58.919 0.622 RESID 471 (E): CB 28.190 28.190 28.493 -0.303 RESID 471 (E): H 8.060 8.060 8.099 -0.039 RESID 472 (Q): N 119.700 119.700 118.825 0.875 RESID 472 (Q): HA 4.470 4.470 2.250 2.220 RESID 472 (Q): C 177.220 177.220 177.733 -0.513 RESID 472 (Q): CA 60.470 60.470 57.927 2.543 RESID 472 (Q): CB 27.220 27.220 27.645 -0.425 RESID 472 (Q): H 7.290 7.290 7.537 -0.247 RESID 473 (R): N 117.140 117.140 119.229 -2.089 RESID 473 (R): HA 3.680 3.680 3.784 -0.104 RESID 473 (R): C 180.000 180.000 178.592 1.408 RESID 473 (R): CA 59.480 59.480 59.332 0.148 RESID 473 (R): CB 29.790 29.790 29.849 -0.059 RESID 473 (R): H 7.530 7.530 7.797 -0.267 RESID 474 (L): N 120.880 120.880 119.634 1.246 RESID 474 (L): HA 3.850 3.850 3.950 -0.100 RESID 474 (L): C 179.900 179.900 179.211 0.689 RESID 474 (L): CA 57.500 57.500 58.719 -1.219 RESID 474 (L): CB 40.780 40.780 41.905 -1.125 RESID 474 (L): H 7.610 7.610 7.950 -0.340 RESID 475 (A): N 123.820 123.820 120.436 3.384 RESID 475 (A): HA 3.830 3.830 4.213 -0.383 RESID 475 (A): C 179.610 179.610 179.523 0.087 RESID 475 (A): CA 55.820 55.820 55.216 0.604 RESID 475 (A): CB 18.610 18.610 18.235 0.375 RESID 475 (A): H 8.100 8.100 7.884 0.216 RESID 476 (I): N 115.850 115.850 120.499 -4.649 RESID 476 (I): HA 3.510 3.510 3.569 -0.059 RESID 476 (I): C 177.940 177.940 177.318 0.622 RESID 476 (I): CA 64.420 64.420 65.343 -0.923 RESID 476 (I): CB 37.010 37.010 38.003 -0.993 RESID 476 (I): H 7.800 7.800 7.821 -0.021 RESID 477 (Q): N 118.010 118.010 118.877 -0.867 RESID 477 (Q): HA 3.880 3.880 3.802 0.078 RESID 477 (Q): C 178.710 178.710 178.271 0.439 RESID 477 (Q): CA 58.880 58.880 59.369 -0.489 RESID 477 (Q): CB 28.310 28.310 28.414 -0.104 RESID 477 (Q): H 7.740 7.740 8.357 -0.617 RESID 478 (K): N 118.840 118.840 120.310 -1.470 RESID 478 (K): HA 3.850 3.850 4.093 -0.243 RESID 478 (K): C 177.450 177.450 178.823 -1.373 RESID 478 (K): CA 58.390 58.390 58.918 -0.528 RESID 478 (K): CB 32.270 32.270 32.260 0.010 RESID 478 (K): H 7.770 7.770 7.448 0.322 RESID 479 (L): N 116.700 116.700 119.075 -2.375 RESID 479 (L): HA 4.460 4.460 3.953 0.507 RESID 479 (L): C 175.930 175.930 178.588 -2.658 RESID 479 (L): CA 58.590 58.590 57.577 1.013 RESID 479 (L): CB 39.390 39.390 41.841 -2.451 RESID 479 (L): H 7.440 7.440 7.703 -0.263 RESID 480 (L): C 173.840 173.840 178.547 -4.707 RESID 480 (L): CA 61.390 61.390 57.729 3.661 RESID 480 (L): CB 38.440 38.440 42.486 -4.046 RESID 481 (N): N 122.370 122.370 115.268 7.102 RESID 481 (N): C 177.050 177.050 174.746 2.304 RESID 481 (N): CA 53.190 53.190 55.644 -2.454 RESID 481 (N): CB 38.700 38.700 37.958 0.742 RESID 481 (N): H 8.470 8.470 7.937 0.533 RESID 485 (N): HA 4.670 4.670 4.450 0.220 RESID 485 (N): CA 53.440 53.440 53.526 -0.086 RESID 485 (N): CB 38.640 38.640 38.716 -0.076 RESID 486 (K): N 120.240 120.240 121.523 -1.283 RESID 486 (K): HA 4.260 4.260 4.295 -0.035 RESID 486 (K): C 176.130 176.130 176.568 -0.438 RESID 486 (K): CA 56.120 56.120 55.609 0.511 RESID 486 (K): CB 29.270 29.270 32.498 -3.228 RESID 486 (K): H 8.170 8.170 8.290 -0.120 RESID 487 (L): N 121.280 121.280 125.182 -3.902 RESID 487 (L): HA 4.050 4.050 4.292 -0.242 RESID 487 (L): C 176.060 176.060 175.888 0.172 RESID 487 (L): CA 61.460 61.460 55.442 6.018 RESID 487 (L): CB 38.500 38.500 41.811 -3.311 RESID 487 (L): H 8.040 8.040 8.644 -0.604 RESID 488 (Q): N 123.190 123.190 119.887 3.303 RESID 488 (Q): HA 5.170 5.170 4.726 0.444 RESID 488 (Q): C 172.170 172.170 174.387 -2.217 RESID 488 (Q): CA 54.070 54.070 54.653 -0.583 RESID 488 (Q): CB 33.270 33.270 32.373 0.897 RESID 488 (Q): H 8.110 8.110 8.220 -0.110 RESID 489 (I): N 116.500 116.500 120.739 -4.239 RESID 489 (I): HA 4.470 4.470 4.592 -0.122 RESID 489 (I): C 171.910 171.910 173.329 -1.419 RESID 489 (I): CA 59.580 59.580 60.264 -0.683 RESID 489 (I): CB 42.660 42.660 42.416 0.244 RESID 489 (I): H 8.620 8.620 8.617 0.003 RESID 490 (E): N 128.900 128.900 128.612 0.288 RESID 490 (E): HA 4.900 4.900 5.254 -0.354 RESID 490 (E): C 175.760 175.760 175.453 0.307 RESID 490 (E): CA 55.220 55.220 55.056 0.164 RESID 490 (E): CB 30.780 30.780 31.134 -0.354 RESID 490 (E): H 8.470 8.470 8.494 -0.024 RESID 491 (I): N 126.060 126.060 122.452 3.608 RESID 491 (I): HA 4.010 4.010 4.531 -0.521 RESID 491 (I): C 174.900 174.900 175.829 -0.929 RESID 491 (I): CA 60.960 60.960 59.757 1.203 RESID 491 (I): CB 40.680 40.680 40.628 0.052 RESID 491 (I): H 8.800 8.800 8.901 -0.101 RESID 492 (R): N 126.620 126.620 128.583 -1.963 RESID 492 (R): HA 3.740 3.740 4.036 -0.296 RESID 492 (R): C 176.470 176.470 175.884 0.586 RESID 492 (R): CA 57.100 57.100 56.931 0.169 RESID 492 (R): CB 29.100 29.100 28.647 0.453 RESID 492 (R): H 9.060 9.060 9.217 -0.157 RESID 493 (G): N 103.390 103.390 104.686 -1.296 RESID 493 (G): C 173.460 173.460 173.727 -0.267 RESID 493 (G): CA 45.620 45.620 45.151 0.469 RESID 493 (G): H 8.620 8.620 8.713 -0.093 RESID 494 (Q): N 120.430 120.430 117.681 2.749 RESID 494 (Q): HA 4.580 4.580 4.620 -0.040 RESID 494 (Q): C 174.240 174.240 174.375 -0.135 RESID 494 (Q): CA 53.390 53.390 53.877 -0.487 RESID 494 (Q): CB 31.020 31.020 32.362 -1.342 RESID 494 (Q): H 7.890 7.890 7.851 0.039 RESID 495 (I): N 124.090 124.090 120.974 3.116 RESID 495 (I): HA 3.940 3.940 4.107 -0.167 RESID 495 (I): C 176.390 176.390 175.970 0.420 RESID 495 (I): CA 61.260 61.260 61.485 -0.225 RESID 495 (I): CB 36.420 36.420 37.798 -1.378 RESID 495 (I): H 8.620 8.620 8.288 0.332 RESID 496 (C): N 129.840 129.840 127.432 2.408 RESID 496 (C): HA 4.580 4.580 4.681 -0.101 RESID 496 (C): C 173.630 173.630 173.289 0.341 RESID 496 (C): CA 58.170 58.170 57.172 0.998 RESID 496 (C): CB 28.580 28.580 32.005 -3.425 RESID 496 (C): H 9.150 9.150 9.182 -0.032 RESID 497 (D): N 122.830 122.830 122.323 0.507 RESID 497 (D): HA 4.770 4.770 4.904 -0.134 RESID 497 (D): C 173.690 173.690 174.516 -0.826 RESID 497 (D): CA 55.620 55.620 54.541 1.079 RESID 497 (D): CB 42.460 42.460 43.504 -1.044 RESID 497 (D): H 7.520 7.520 8.317 -0.797 RESID 498 (V): N 118.890 118.890 121.835 -2.945 RESID 498 (V): HA 4.680 4.680 4.711 -0.031 RESID 498 (V): C 174.020 174.020 174.000 0.020 RESID 498 (V): CA 60.520 60.520 59.710 0.810 RESID 498 (V): CB 33.660 33.660 34.635 -0.975 RESID 498 (V): H 7.550 7.550 7.714 -0.164 RESID 499 (I): N 127.760 127.760 126.277 1.483 RESID 499 (I): HA 4.300 4.300 4.556 -0.256 RESID 499 (I): C 175.520 175.520 175.451 0.069 RESID 499 (I): CA 59.640 59.640 60.322 -0.682 RESID 499 (I): CB 39.230 39.230 40.581 -1.351 RESID 499 (I): H 9.460 9.460 9.142 0.318 RESID 500 (S): N 119.210 119.210 121.551 -2.341 RESID 500 (S): HA 4.570 4.570 4.463 0.107 RESID 500 (S): C 173.560 173.560 173.847 -0.287 RESID 500 (S): CA 58.390 58.390 58.775 -0.385 RESID 500 (S): CB 64.520 64.520 63.300 1.220 RESID 500 (S): H 8.700 8.700 8.781 -0.081 RESID 501 (T): N 117.710 117.710 117.294 0.416 RESID 501 (T): HA 4.470 4.470 4.472 -0.002 RESID 501 (T): C 173.060 173.060 172.821 0.239 RESID 501 (T): CA 60.270 60.270 61.906 -1.636 RESID 501 (T): CB 69.370 69.370 70.361 -0.991 RESID 501 (T): H 7.330 7.330 7.750 -0.420 RESID 502 (I): N 127.790 127.790 128.525 -0.735 RESID 502 (I): HA 4.300 4.300 4.467 -0.167 RESID 502 (I): C 173.920 173.920 173.949 -0.029 RESID 502 (I): CA 56.710 56.710 57.330 -0.620 RESID 502 (I): CB 37.410 37.410 39.739 -2.329 RESID 502 (I): H 8.460 8.460 8.407 0.053 RESID 503 (P): HA 4.540 4.540 4.455 0.085 RESID 503 (P): C 177.110 177.110 177.677 -0.567 RESID 503 (P): CA 63.140 63.140 62.369 0.771 RESID 503 (P): CB 33.060 33.060 32.588 0.472 RESID 504 (E): N 123.010 123.010 121.687 1.323 RESID 504 (E): HA 4.090 4.090 3.785 0.305 RESID 504 (E): C 178.540 178.540 178.271 0.269 RESID 504 (E): CA 60.270 60.270 60.644 -0.374 RESID 504 (E): CB 29.990 29.990 29.382 0.608 RESID 504 (E): H 8.820 8.820 8.855 -0.035 RESID 505 (D): N 117.450 117.450 118.337 -0.887 RESID 505 (D): HA 4.310 4.310 4.344 -0.034 RESID 505 (D): C 177.890 177.890 179.093 -1.203 RESID 505 (D): CA 57.100 57.100 57.584 -0.484 RESID 505 (D): CB 39.390 39.390 40.241 -0.851 RESID 505 (D): H 8.920 8.920 8.687 0.233 RESID 506 (E): N 121.960 121.960 119.126 2.834 RESID 506 (E): HA 4.040 4.040 4.215 -0.175 RESID 506 (E): C 178.590 178.590 178.594 -0.004 RESID 506 (E): CA 59.080 59.080 58.931 0.149 RESID 506 (E): CB 29.690 29.690 29.716 -0.026 RESID 506 (E): H 7.140 7.140 7.532 -0.392 RESID 507 (E): N 120.960 120.960 121.367 -0.407 RESID 507 (E): HA 3.770 3.770 4.070 -0.300 RESID 507 (E): C 177.900 177.900 178.798 -0.898 RESID 507 (E): CA 60.370 60.370 60.168 0.202 RESID 507 (E): CB 29.990 29.990 29.593 0.397 RESID 507 (E): H 8.480 8.480 8.626 -0.146 RESID 508 (K): N 118.640 118.640 117.819 0.821 RESID 508 (K): HA 4.080 4.080 4.068 0.012 RESID 508 (K): C 179.300 179.300 179.352 -0.052 RESID 508 (K): CA 60.170 60.170 59.510 0.660 RESID 508 (K): CB 32.170 32.170 31.748 0.421 RESID 508 (K): H 8.300 8.300 8.433 -0.133 RESID 509 (N): N 117.400 117.400 118.904 -1.504 RESID 509 (N): HA 4.530 4.530 4.517 0.013 RESID 509 (N): C 177.830 177.830 177.892 -0.062 RESID 509 (N): CA 55.820 55.820 56.130 -0.310 RESID 509 (N): CB 37.810 37.810 38.929 -1.119 RESID 509 (N): H 8.100 8.100 7.673 0.427 RESID 510 (Y): N 122.870 122.870 122.088 0.782 RESID 510 (Y): HA 4.080 4.080 4.378 -0.298 RESID 510 (Y): C 177.060 177.060 177.440 -0.380 RESID 510 (Y): CA 62.250 62.250 62.042 0.208 RESID 510 (Y): CB 37.610 37.610 38.557 -0.947 RESID 510 (Y): H 8.530 8.530 8.653 -0.123 RESID 511 (W): N 118.790 118.790 119.751 -0.961 RESID 511 (W): HA 4.130 4.130 3.986 0.144 RESID 511 (W): C 178.810 178.810 178.627 0.183 RESID 511 (W): CA 60.960 60.960 62.505 -1.545 RESID 511 (W): CB 28.760 28.760 29.447 -0.687 RESID 511 (W): H 8.400 8.400 9.259 -0.859 RESID 512 (N): N 118.220 118.220 116.339 1.881 RESID 512 (N): HA 4.510 4.510 4.464 0.046 RESID 512 (N): C 176.820 176.820 177.431 -0.611 RESID 512 (N): CA 56.040 56.040 55.905 0.135 RESID 512 (N): CB 38.300 38.300 38.130 0.170 RESID 512 (N): H 8.200 8.200 8.180 0.020 RESID 513 (Y): N 121.380 121.380 121.792 -0.412 RESID 513 (Y): HA 4.120 4.120 4.200 -0.080 RESID 513 (Y): C 177.060 177.060 177.680 -0.620 RESID 513 (Y): CA 60.800 60.800 60.988 -0.188 RESID 513 (Y): CB 37.610 37.610 38.266 -0.656 RESID 513 (Y): H 7.740 7.740 8.051 -0.311 RESID 514 (I): N 116.890 116.890 115.747 1.143 RESID 514 (I): HA 3.140 3.140 3.046 0.094 RESID 514 (I): C 178.210 178.210 177.895 0.315 RESID 514 (I): CA 62.740 62.740 64.373 -1.633 RESID 514 (I): CB 36.580 36.580 36.530 0.050 RESID 514 (I): H 7.750 7.750 8.475 -0.725 RESID 515 (K): N 118.990 118.990 120.303 -1.313 RESID 515 (K): HA 3.830 3.830 3.991 -0.161 RESID 515 (K): C 177.480 177.480 177.374 0.106 RESID 515 (K): CA 58.380 58.380 58.747 -0.367 RESID 515 (K): CB 32.270 32.270 32.274 -0.004 RESID 515 (K): H 7.720 7.720 7.932 -0.212 RESID 516 (F): N 116.320 116.320 119.172 -2.852 RESID 516 (F): HA 4.410 4.410 4.491 -0.081 RESID 516 (F): C 175.710 175.710 176.572 -0.862 RESID 516 (F): CA 58.450 58.450 59.188 -0.738 RESID 516 (F): CB 39.290 39.290 40.683 -1.393 RESID 516 (F): H 7.370 7.370 7.984 -0.614 RESID 517 (K): N 121.590 121.590 118.029 3.561 RESID 517 (K): HA 3.990 3.990 4.007 -0.017 RESID 517 (K): C 176.030 176.030 177.352 -1.322 RESID 517 (K): CA 56.410 56.410 58.024 -1.614 RESID 517 (K): CB 32.120 32.120 32.947 -0.827 RESID 517 (K): H 7.470 7.470 8.236 -0.766 RESID 518 (K): N 122.980 122.980 119.061 3.919 RESID 518 (K): HA 4.160 4.160 4.195 -0.035 RESID 518 (K): C 175.510 175.510 176.451 -0.941 RESID 518 (K): CA 56.210 56.210 56.199 0.011 RESID 518 (K): CB 32.760 32.760 34.310 -1.550 RESID 518 (K): H 8.160 8.160 7.894 0.266 N HA C CA CB H RESID 370 (S): 0.193 -0.382 -0.794 0.775 -2.262 0.025 RESID 371 (I): 1.741 0.113 0.034 -0.970 0.906 -0.302 RESID 372 (D): 4.011 -0.223 1.266 0.945 -0.396 0.194 RESID 373 (V): -0.167 -0.193 0.443 0.877 -1.271 -0.084 RESID 374 (E): -1.368 -0.679 -0.123 0.614 -0.728 -0.103 RESID 375 (I): 3.780 -1.599 -0.734 1.396 0.032 -0.320 RESID 376 (K): 5.193 -0.233 -1.374 -0.968 0.514 -2.291 RESID 377 (Q): 2.598 -0.317 -0.693 -0.900 0.468 -0.221 RESID 378 (N): -1.339 0.281 -3.439 -0.406 0.185 0.974 RESID 379 (C): -7.511 0.388 0.669 1.300 4.444 0.131 RESID 380 (L): -1.033 0.389 3.966 0.535 -1.401 0.536 RESID 381 (I): -5.753 0.024 -0.800 1.930 -0.620 0.463 RESID 382 (K): 0.129 0.558 0.253 -0.353 0.919 0.235 RESID 383 (I): 1.998 -0.297 1.796 0.566 -1.686 0.878 RESID 384 (I): -3.828 0.161 -1.391 0.980 0.034 -0.328 RESID 385 (N): -2.139 -0.132 0.763 0.171 -0.460 -0.441 RESID 386 (I): 0.386 -0.014 1.299 1.541 -0.610 1.530 RESID 387 (P): ----- -0.336 1.314 0.960 -0.797 ----- RESID 388 (Q): 3.647 0.186 -0.807 0.002 -0.625 0.141 RESID 389 (G): -0.076 ----- 0.385 -1.065 ----- 0.518 RESID 390 (T): 0.312 -0.021 0.695 1.002 -0.753 -0.418 RESID 391 (L): 6.762 0.417 0.601 2.596 0.552 1.159 RESID 392 (K): 3.850 -0.395 0.386 1.827 0.027 1.388 RESID 393 (A): -5.597 -0.066 0.947 -0.272 0.274 0.169 RESID 394 (E): -2.338 -0.192 0.067 0.356 1.159 -0.428 RESID 395 (V): 1.507 -0.514 -1.291 0.702 0.174 -0.170 RESID 396 (V): -2.560 -0.309 -1.150 -0.225 0.129 -0.278 RESID 397 (L): -2.236 -0.066 0.088 1.056 1.512 -0.646 RESID 398 (A): -3.078 -0.005 0.249 -0.465 0.200 -1.227 RESID 399 (V): 2.399 -0.615 0.680 -0.511 0.298 0.033 RESID 400 (R): 3.855 0.089 -0.614 1.290 0.274 0.684 RESID 401 (H): -1.299 0.101 -0.562 -0.490 0.594 -1.047 RESID 402 (L): -3.459 -0.269 -0.381 -0.257 -2.556 0.435 RESID 403 (G): -1.237 ----- 0.206 0.254 ----- -1.259 RESID 404 (Y): -0.006 0.101 3.010 -0.538 -1.281 0.439 RESID 405 (E): 3.793 -0.111 1.149 1.828 0.011 0.843 RESID 406 (F): -3.753 0.485 -1.934 1.033 0.718 0.768 RESID 407 (Y): -2.099 -0.129 -0.766 -1.079 3.919 1.129 RESID 408 (C): ----- 0.467 -0.868 -0.931 -1.973 ----- RESID 409 (D): 6.543 0.141 -0.856 0.456 -0.485 -0.222 RESID 410 (Y): 1.087 0.104 -1.253 -0.322 2.860 -0.053 RESID 411 (I): 6.953 -0.304 -1.310 1.159 -3.986 -0.035 RESID 412 (D): 1.632 -0.061 0.996 -0.276 0.468 -0.298 RESID 413 (E): 0.376 0.050 -0.737 0.024 0.630 -0.015 RESID 414 (N): -2.584 0.180 -0.224 0.109 0.319 0.062 RESID 415 (S): -0.639 0.085 0.824 0.541 1.466 -0.334 RESID 416 (N): -2.628 -0.361 4.748 1.081 -0.529 -0.180 RESID 417 (Q): 0.638 ----- 0.976 0.083 -0.192 -0.220 RESID 418 (I): 6.709 ----- 1.871 2.661 -3.024 -0.223 RESID 419 (N): 1.560 0.015 1.216 -0.553 0.190 -0.221 RESID 444 (L): -0.101 -0.444 1.760 0.849 -0.904 -0.473 RESID 445 (I): -2.607 -0.334 2.428 0.850 -2.456 -0.409 RESID 446 (Q): -3.437 -0.276 1.401 0.705 -2.560 0.105 RESID 447 (Q): -2.177 0.257 -1.997 -3.631 1.228 -0.507 RESID 448 (D): 2.347 0.070 -1.870 -2.176 0.958 -0.254 RESID 449 (Q): -0.922 -0.202 0.210 0.907 0.822 -0.122 RESID 450 (H): 1.670 -0.771 -0.245 0.261 -0.236 0.441 RESID 451 (P): ----- 0.034 0.690 0.627 -0.342 ----- RESID 452 (Q): 0.108 0.133 0.288 -0.211 0.854 0.649 RESID 453 (L): 3.129 -0.806 1.317 2.420 1.691 0.066 RESID 454 (N): -5.007 -0.099 -0.174 0.571 -1.122 -0.189 RESID 455 (D): -2.882 0.072 -0.408 -0.496 0.109 -0.737 RESID 456 (L): -1.068 -0.146 -1.337 0.746 1.077 -0.548 RESID 457 (L): -0.586 0.021 -0.695 -1.003 1.392 -0.160 RESID 458 (K): -1.283 -0.234 -0.623 -1.395 -0.724 -0.959 RESID 459 (E): -7.112 -0.349 1.386 0.365 -0.133 -0.692 RESID 460 (G): 1.591 ----- 0.379 1.699 ----- 0.238 RESID 461 (Q): -1.120 0.997 1.392 -1.031 -0.887 -0.164 RESID 462 (A): -0.648 0.707 0.347 -0.566 1.087 0.496 RESID 463 (M): 1.048 -0.188 -0.318 0.398 -1.082 -0.204 RESID 464 (I): 4.418 0.256 0.806 -2.018 -4.608 0.675 RESID 465 (R): -3.627 -0.357 1.775 0.257 0.361 -0.424 RESID 466 (F): 2.823 0.133 -0.453 1.591 -0.685 0.285 RESID 467 (Q): -0.396 0.060 1.198 1.364 0.646 1.498 RESID 468 (N): -6.718 -0.124 0.559 -0.044 -2.230 0.025 RESID 469 (S): -3.607 0.209 1.105 -1.535 0.289 0.182 RESID 470 (D): 3.711 0.134 0.505 -0.473 0.072 -0.689 RESID 471 (E): -0.877 -0.267 -1.608 0.622 -0.303 -0.039 RESID 472 (Q): 0.875 2.220 -0.513 2.543 -0.425 -0.247 RESID 473 (R): -2.089 -0.104 1.408 0.148 -0.059 -0.267 RESID 474 (L): 1.246 -0.100 0.689 -1.219 -1.125 -0.340 RESID 475 (A): 3.384 -0.383 0.087 0.604 0.375 0.216 RESID 476 (I): -4.649 -0.059 0.622 -0.923 -0.993 -0.021 RESID 477 (Q): -0.867 0.078 0.439 -0.489 -0.104 -0.617 RESID 478 (K): -1.470 -0.243 -1.373 -0.528 0.010 0.322 RESID 479 (L): -2.375 0.507 -2.658 1.013 -2.451 -0.263 RESID 480 (L): ----- ----- -4.707 3.661 -4.046 ----- RESID 481 (N): 7.102 ----- 2.304 -2.454 0.742 0.533 RESID 485 (N): ----- 0.220 ----- -0.086 -0.076 ----- RESID 486 (K): -1.283 -0.035 -0.438 0.511 -3.228 -0.120 RESID 487 (L): -3.902 -0.242 0.172 6.018 -3.311 -0.604 RESID 488 (Q): 3.303 0.444 -2.217 -0.583 0.897 -0.110 RESID 489 (I): -4.239 -0.122 -1.419 -0.683 0.244 0.003 RESID 490 (E): 0.288 -0.354 0.307 0.164 -0.354 -0.024 RESID 491 (I): 3.608 -0.521 -0.929 1.203 0.052 -0.101 RESID 492 (R): -1.963 -0.296 0.586 0.169 0.453 -0.157 RESID 493 (G): -1.296 ----- -0.267 0.469 ----- -0.093 RESID 494 (Q): 2.749 -0.040 -0.135 -0.487 -1.342 0.039 RESID 495 (I): 3.116 -0.167 0.420 -0.225 -1.378 0.332 RESID 496 (C): 2.408 -0.101 0.341 0.998 -3.425 -0.032 RESID 497 (D): 0.507 -0.134 -0.826 1.079 -1.044 -0.797 RESID 498 (V): -2.945 -0.031 0.020 0.810 -0.975 -0.164 RESID 499 (I): 1.483 -0.256 0.069 -0.682 -1.351 0.318 RESID 500 (S): -2.341 0.107 -0.287 -0.385 1.220 -0.081 RESID 501 (T): 0.416 -0.002 0.239 -1.636 -0.991 -0.420 RESID 502 (I): -0.735 -0.167 -0.029 -0.620 -2.329 0.053 RESID 503 (P): ----- 0.085 -0.567 0.771 0.472 ----- RESID 504 (E): 1.323 0.305 0.269 -0.374 0.608 -0.035 RESID 505 (D): -0.887 -0.034 -1.203 -0.484 -0.851 0.233 RESID 506 (E): 2.834 -0.175 -0.004 0.149 -0.026 -0.392 RESID 507 (E): -0.407 -0.300 -0.898 0.202 0.397 -0.146 RESID 508 (K): 0.821 0.012 -0.052 0.660 0.421 -0.133 RESID 509 (N): -1.504 0.013 -0.062 -0.310 -1.119 0.427 RESID 510 (Y): 0.782 -0.298 -0.380 0.208 -0.947 -0.123 RESID 511 (W): -0.961 0.144 0.183 -1.545 -0.687 -0.859 RESID 512 (N): 1.881 0.046 -0.611 0.135 0.170 0.020 RESID 513 (Y): -0.412 -0.080 -0.620 -0.188 -0.656 -0.311 RESID 514 (I): 1.143 0.094 0.315 -1.633 0.050 -0.725 RESID 515 (K): -1.313 -0.161 0.106 -0.367 -0.004 -0.212 RESID 516 (F): -2.852 -0.081 -0.862 -0.738 -1.393 -0.614 RESID 517 (K): 3.561 -0.017 -1.322 -1.614 -0.827 -0.766 RESID 518 (K): 3.919 -0.035 -0.941 0.011 -1.550 0.266 DATA CS_STAT_INFO N RMS: 3.003 ppm Count: 117 Average Difference: -0.007 +/- 3.016 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 123 Average Difference: 0.038 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 1.267 ppm Count: 122 Average Difference: -0.024 +/- 1.272 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 123 Average Difference: -0.181 +/- 1.219 ppm DATA CS_STAT_INFO CB RMS: 1.440 ppm Count: 119 Average Difference: 0.348 +/- 1.404 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 117 Average Difference: 0.056 +/- 0.554 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 369 (V): N 121.230 121.230 120.580 0.650 RESID 369 (V): HA 4.100 4.100 4.357 -0.257 RESID 369 (V): C 175.940 175.940 174.801 1.139 RESID 369 (V): CA 62.050 62.050 62.487 -0.437 RESID 369 (V): CB 32.770 32.770 33.297 -0.527 RESID 369 (V): H 8.090 8.090 7.939 0.151 RESID 370 (S): N 119.420 119.420 120.474 -1.054 RESID 370 (S): HA 4.410 4.410 4.817 -0.407 RESID 370 (S): C 174.320 174.320 174.342 -0.022 RESID 370 (S): CA 58.120 58.120 57.842 0.278 RESID 370 (S): CB 63.670 63.670 65.295 -1.625 RESID 370 (S): H 8.280 8.280 8.367 -0.087 RESID 371 (I): N 122.200 122.200 119.364 2.836 RESID 371 (I): HA 4.110 4.110 4.336 -0.226 RESID 371 (I): C 175.560 175.560 175.377 0.183 RESID 371 (I): CA 61.090 61.090 61.305 -0.215 RESID 371 (I): CB 38.990 38.990 38.662 0.328 RESID 371 (I): H 8.080 8.080 8.453 -0.373 RESID 372 (D): N 124.040 124.040 120.995 3.045 RESID 372 (D): HA 4.550 4.550 4.815 -0.265 RESID 372 (D): C 175.960 175.960 174.423 1.537 RESID 372 (D): CA 54.390 54.390 53.473 0.917 RESID 372 (D): CB 41.190 41.190 41.705 -0.515 RESID 372 (D): H 8.250 8.250 7.923 0.327 RESID 373 (V): N 119.830 119.830 119.619 0.211 RESID 373 (V): HA 4.030 4.030 4.199 -0.169 RESID 373 (V): C 175.230 175.230 175.185 0.045 RESID 373 (V): CA 61.950 61.950 60.859 1.091 RESID 373 (V): CB 32.870 32.870 34.573 -1.703 RESID 373 (V): H 7.930 7.930 7.998 -0.068 RESID 374 (E): N 124.720 124.720 125.749 -1.029 RESID 374 (E): HA 4.120 4.120 4.778 -0.658 RESID 374 (E): C 175.510 175.510 175.746 -0.236 RESID 374 (E): CA 55.920 55.920 55.309 0.611 RESID 374 (E): CB 30.380 30.380 31.317 -0.937 RESID 374 (E): H 8.190 8.190 8.275 -0.085 RESID 375 (I): N 122.280 122.280 117.600 4.680 RESID 375 (I): HA 2.690 2.690 4.275 -1.585 RESID 375 (I): C 175.380 175.380 175.985 -0.605 RESID 375 (I): CA 61.380 61.380 60.510 0.870 RESID 375 (I): CB 38.320 38.320 38.333 -0.013 RESID 375 (I): H 7.850 7.850 8.020 -0.170 RESID 376 (K): N 125.620 125.620 119.736 5.884 RESID 376 (K): HA 4.250 4.250 4.545 -0.295 RESID 376 (K): C 175.520 175.520 176.695 -1.175 RESID 376 (K): CA 54.580 54.580 55.585 -1.005 RESID 376 (K): CB 33.640 33.640 33.025 0.615 RESID 376 (K): H 6.030 6.030 8.511 -2.481 RESID 377 (Q): N 122.160 122.160 120.354 1.806 RESID 377 (Q): HA 4.220 4.220 4.674 -0.454 RESID 377 (Q): C 176.290 176.290 177.191 -0.901 RESID 377 (Q): CA 56.500 56.500 57.656 -1.156 RESID 377 (Q): CB 30.100 30.100 29.273 0.827 RESID 377 (Q): H 8.370 8.370 8.551 -0.181 RESID 378 (N): N 117.500 117.500 119.195 -1.695 RESID 378 (N): HA 4.690 4.690 4.424 0.266 RESID 378 (N): C 173.390 173.390 176.871 -3.481 RESID 378 (N): CA 54.870 54.870 55.464 -0.594 RESID 378 (N): CB 37.650 37.650 37.825 -0.175 RESID 378 (N): H 9.420 9.420 8.671 0.749 RESID 379 (C): N 109.370 109.370 116.043 -6.673 RESID 379 (C): HA 4.620 4.620 4.164 0.456 RESID 379 (C): C 174.190 174.190 173.542 0.648 RESID 379 (C): CA 59.940 59.940 59.098 0.842 RESID 379 (C): CB 29.520 29.520 24.861 4.659 RESID 379 (C): H 8.360 8.360 8.328 0.032 RESID 380 (L): N 119.790 119.790 120.056 -0.266 RESID 380 (L): HA 5.800 5.800 5.322 0.478 RESID 380 (L): C 179.190 179.190 175.352 3.838 RESID 380 (L): CA 54.200 54.200 53.536 0.664 RESID 380 (L): CB 44.350 44.350 46.041 -1.691 RESID 380 (L): H 8.300 8.300 7.610 0.690 RESID 381 (I): N 111.700 111.700 117.039 -5.339 RESID 381 (I): HA 4.610 4.610 4.526 0.084 RESID 381 (I): C 172.220 172.220 172.886 -0.666 RESID 381 (I): CA 61.380 61.380 59.697 1.683 RESID 381 (I): CB 41.670 41.670 42.016 -0.346 RESID 381 (I): H 8.670 8.670 8.160 0.510 RESID 382 (K): N 122.500 122.500 122.578 -0.078 RESID 382 (K): HA 5.410 5.410 4.847 0.563 RESID 382 (K): C 174.550 174.550 174.267 0.283 RESID 382 (K): CA 54.200 54.200 54.663 -0.463 RESID 382 (K): CB 37.460 37.460 36.608 0.852 RESID 382 (K): H 8.570 8.570 8.340 0.230 RESID 383 (I): N 126.610 126.610 124.785 1.825 RESID 383 (I): HA 4.740 4.740 5.016 -0.276 RESID 383 (I): C 175.430 175.430 173.634 1.796 RESID 383 (I): CA 60.130 60.130 59.439 0.691 RESID 383 (I): CB 40.330 40.330 42.020 -1.690 RESID 383 (I): H 9.150 9.150 8.492 0.658 RESID 384 (I): N 118.160 118.160 122.121 -3.961 RESID 384 (I): HA 5.250 5.250 4.979 0.271 RESID 384 (I): C 174.190 174.190 175.580 -1.390 RESID 384 (I): CA 59.940 59.940 59.074 0.866 RESID 384 (I): CB 41.380 41.380 41.100 0.280 RESID 384 (I): H 8.680 8.680 8.898 -0.218 RESID 385 (N): N 113.020 113.020 115.886 -2.866 RESID 385 (N): HA 4.300 4.300 4.428 -0.128 RESID 385 (N): C 175.050 175.050 173.905 1.145 RESID 385 (N): CA 54.200 54.200 54.199 0.001 RESID 385 (N): CB 36.700 36.700 36.899 -0.199 RESID 385 (N): H 8.210 8.210 8.683 -0.473 RESID 386 (I): N 122.070 122.070 120.873 1.197 RESID 386 (I): HA 4.190 4.190 4.249 -0.059 RESID 386 (I): C 176.090 176.090 174.821 1.269 RESID 386 (I): CA 60.610 60.610 57.573 3.037 RESID 386 (I): CB 38.710 38.710 37.362 1.347 RESID 386 (I): H 9.080 9.080 7.535 1.545 RESID 387 (P): HA 4.240 4.240 4.496 -0.256 RESID 387 (P): C 177.890 177.890 176.137 1.753 RESID 387 (P): CA 63.040 63.040 62.538 0.502 RESID 387 (P): CB 31.800 31.800 32.464 -0.664 RESID 388 (Q): N 125.840 125.840 124.665 1.175 RESID 388 (Q): HA 4.170 4.170 4.104 0.067 RESID 388 (Q): C 176.820 176.820 178.050 -1.230 RESID 388 (Q): CA 57.640 57.640 58.059 -0.419 RESID 388 (Q): CB 28.370 28.370 29.051 -0.681 RESID 388 (Q): H 8.820 8.820 8.286 0.534 RESID 389 (G): N 114.500 114.500 114.734 -0.234 RESID 389 (G): C 174.670 174.670 174.838 -0.168 RESID 389 (G): CA 44.730 44.730 45.687 -0.957 RESID 389 (G): H 9.260 9.260 8.912 0.348 RESID 390 (T): N 117.920 117.920 118.464 -0.544 RESID 390 (T): HA 3.920 3.920 4.013 -0.093 RESID 390 (T): C 175.380 175.380 174.930 0.450 RESID 390 (T): CA 64.340 64.340 64.228 0.112 RESID 390 (T): CB 68.170 68.170 68.949 -0.779 RESID 390 (T): H 7.470 7.470 8.025 -0.555 RESID 391 (L): N 131.720 131.720 125.158 6.562 RESID 391 (L): HA 4.740 4.740 4.079 0.661 RESID 391 (L): C 179.070 179.070 178.329 0.741 RESID 391 (L): CA 54.390 54.390 51.942 2.448 RESID 391 (L): CB 42.440 42.440 41.672 0.768 RESID 391 (L): H 9.400 9.400 8.033 1.367 RESID 392 (K): N 125.440 125.440 120.815 4.625 RESID 392 (K): HA 3.480 3.480 3.842 -0.362 RESID 392 (K): C 178.260 178.260 177.814 0.446 RESID 392 (K): CA 61.180 61.180 59.187 1.994 RESID 392 (K): CB 31.820 31.820 31.698 0.121 RESID 392 (K): H 9.920 9.920 8.053 1.867 RESID 393 (A): N 117.000 117.000 122.584 -5.584 RESID 393 (A): HA 3.950 3.950 3.985 -0.035 RESID 393 (A): C 180.330 180.330 179.284 1.046 RESID 393 (A): CA 55.160 55.160 55.446 -0.286 RESID 393 (A): CB 18.620 18.620 18.308 0.312 RESID 393 (A): H 8.710 8.710 8.435 0.275 RESID 394 (E): N 115.330 115.330 117.777 -2.447 RESID 394 (E): HA 3.950 3.950 4.071 -0.121 RESID 394 (E): C 179.170 179.170 179.076 0.094 RESID 394 (E): CA 58.790 58.790 58.572 0.219 RESID 394 (E): CB 29.900 29.900 28.867 1.033 RESID 394 (E): H 7.400 7.400 7.895 -0.495 RESID 395 (V): N 121.910 121.910 120.187 1.723 RESID 395 (V): HA 3.260 3.260 3.604 -0.344 RESID 395 (V): C 177.000 177.000 177.930 -0.930 RESID 395 (V): CA 66.450 66.450 66.489 -0.039 RESID 395 (V): CB 31.240 31.240 31.542 -0.302 RESID 395 (V): H 7.160 7.160 7.112 0.048 RESID 396 (V): N 117.390 117.390 120.199 -2.809 RESID 396 (V): HA 3.450 3.450 3.832 -0.382 RESID 396 (V): C 177.000 177.000 178.144 -1.144 RESID 396 (V): CA 66.830 66.830 66.314 0.516 RESID 396 (V): CB 31.910 31.910 31.363 0.547 RESID 396 (V): H 8.130 8.130 8.363 -0.233 RESID 397 (L): N 118.760 118.760 121.059 -2.299 RESID 397 (L): HA 3.850 3.850 3.790 0.060 RESID 397 (L): C 178.230 178.230 178.700 -0.470 RESID 397 (L): CA 58.410 58.410 58.093 0.317 RESID 397 (L): CB 42.050 42.050 40.553 1.497 RESID 397 (L): H 7.840 7.840 8.577 -0.737 RESID 398 (A): N 118.670 118.670 120.960 -2.290 RESID 398 (A): HA 4.110 4.110 4.191 -0.081 RESID 398 (A): C 179.970 179.970 179.275 0.695 RESID 398 (A): CA 54.780 54.780 54.813 -0.033 RESID 398 (A): CB 18.810 18.810 18.810 0.000 RESID 398 (A): H 7.060 7.060 7.947 -0.887 RESID 399 (V): N 117.170 117.170 116.484 0.686 RESID 399 (V): HA 3.380 3.380 4.022 -0.642 RESID 399 (V): C 179.020 179.020 178.588 0.432 RESID 399 (V): CA 64.910 64.910 64.974 -0.064 RESID 399 (V): CB 31.440 31.440 31.283 0.157 RESID 399 (V): H 7.620 7.620 7.520 0.100 RESID 400 (R): N 124.050 124.050 121.237 2.813 RESID 400 (R): HA 4.220 4.220 3.783 0.437 RESID 400 (R): C 178.560 178.560 178.343 0.217 RESID 400 (R): CA 59.370 59.370 58.905 0.465 RESID 400 (R): CB 29.810 29.810 28.892 0.918 RESID 400 (R): H 8.900 8.900 8.688 0.212 RESID 401 (H): N 116.670 116.670 118.119 -1.449 RESID 401 (H): HA 4.390 4.390 4.202 0.188 RESID 401 (H): C 176.570 176.570 177.274 -0.704 RESID 401 (H): CA 58.440 58.440 57.984 0.456 RESID 401 (H): CB 30.380 30.380 29.735 0.645 RESID 401 (H): H 7.310 7.310 7.930 -0.620 RESID 402 (L): N 115.950 115.950 120.184 -4.234 RESID 402 (L): HA 4.020 4.020 4.259 -0.239 RESID 402 (L): C 177.550 177.550 177.896 -0.346 RESID 402 (L): CA 56.500 56.500 57.174 -0.674 RESID 402 (L): CB 40.240 40.240 42.571 -2.331 RESID 402 (L): H 7.820 7.820 7.590 0.230 RESID 403 (G): N 101.040 101.040 101.977 -0.937 RESID 403 (G): C 173.610 173.610 173.265 0.345 RESID 403 (G): CA 45.590 45.590 45.233 0.358 RESID 403 (G): H 7.340 7.340 8.368 -1.028 RESID 404 (Y): N 119.000 119.000 118.523 0.477 RESID 404 (Y): HA 4.890 4.890 4.709 0.181 RESID 404 (Y): C 176.570 176.570 173.263 3.307 RESID 404 (Y): CA 57.070 57.070 57.313 -0.243 RESID 404 (Y): CB 41.190 41.190 41.826 -0.636 RESID 404 (Y): H 8.090 8.090 7.689 0.401 RESID 405 (E): N 124.770 124.770 120.898 3.872 RESID 405 (E): HA 4.190 4.190 4.197 -0.007 RESID 405 (E): C 175.610 175.610 174.218 1.392 RESID 405 (E): CA 57.170 57.170 55.340 1.830 RESID 405 (E): CB 30.100 30.100 30.063 0.037 RESID 405 (E): H 9.620 9.620 8.779 0.841 RESID 406 (F): N 115.610 115.610 119.414 -3.804 RESID 406 (F): HA 5.060 5.060 4.413 0.647 RESID 406 (F): C 172.750 172.750 173.943 -1.193 RESID 406 (F): CA 55.920 55.920 54.855 1.065 RESID 406 (F): CB 40.620 40.620 39.280 1.340 RESID 406 (F): H 7.450 7.450 6.601 0.849 RESID 407 (Y): N 118.900 118.900 119.681 -0.781 RESID 407 (Y): HA 4.380 4.380 4.490 -0.110 RESID 407 (Y): C 174.700 174.700 175.759 -1.059 RESID 407 (Y): CA 56.500 56.500 58.809 -2.309 RESID 407 (Y): CB 40.810 40.810 37.711 3.099 RESID 407 (Y): H 8.730 8.730 7.575 1.155 RESID 408 (C): HA 5.350 5.350 4.954 0.396 RESID 408 (C): C 172.630 172.630 173.776 -1.146 RESID 408 (C): CA 56.430 56.430 56.897 -0.467 RESID 408 (C): CB 30.000 30.000 31.887 -1.887 RESID 409 (D): N 129.290 129.290 123.209 6.081 RESID 409 (D): HA 5.240 5.240 5.054 0.186 RESID 409 (D): C 173.840 173.840 174.653 -0.813 RESID 409 (D): CA 53.910 53.910 53.493 0.417 RESID 409 (D): CB 44.920 44.920 44.688 0.232 RESID 409 (D): H 9.020 9.020 9.162 -0.142 RESID 410 (Y): N 122.830 122.830 121.008 1.822 RESID 410 (Y): HA 4.800 4.800 4.852 -0.052 RESID 410 (Y): C 172.800 172.800 173.981 -1.181 RESID 410 (Y): CA 57.170 57.170 56.858 0.312 RESID 410 (Y): CB 42.630 42.630 39.742 2.888 RESID 410 (Y): H 8.500 8.500 8.719 -0.219 RESID 411 (I): N 128.910 128.910 124.528 4.382 RESID 411 (I): HA 3.860 3.860 4.092 -0.232 RESID 411 (I): C 173.280 173.280 174.971 -1.691 RESID 411 (I): CA 60.510 60.510 59.871 0.639 RESID 411 (I): CB 37.270 37.270 41.558 -4.288 RESID 411 (I): H 7.880 7.880 7.849 0.031 RESID 412 (D): N 125.340 125.340 124.723 0.617 RESID 412 (D): HA 4.490 4.490 4.616 -0.126 RESID 412 (D): C 176.670 176.670 176.016 0.654 RESID 412 (D): CA 52.670 52.670 53.302 -0.632 RESID 412 (D): CB 42.240 42.240 41.467 0.773 RESID 412 (D): H 7.770 7.770 8.217 -0.447 RESID 413 (E): N 119.050 119.050 119.638 -0.588 RESID 413 (E): HA 4.180 4.180 4.121 0.059 RESID 413 (E): C 176.590 176.590 177.561 -0.971 RESID 413 (E): CA 57.360 57.360 56.307 1.052 RESID 413 (E): CB 30.000 30.000 30.387 -0.387 RESID 413 (E): H 8.430 8.430 8.436 -0.006 RESID 414 (N): N 118.870 118.870 117.884 0.986 RESID 414 (N): HA 4.710 4.710 4.597 0.113 RESID 414 (N): C 176.010 176.010 176.865 -0.855 RESID 414 (N): CA 53.820 53.820 54.079 -0.259 RESID 414 (N): CB 39.090 39.090 37.993 1.097 RESID 414 (N): H 8.540 8.540 8.660 -0.120 RESID 415 (S): N 116.160 116.160 116.424 -0.264 RESID 415 (S): HA 4.380 4.380 4.271 0.109 RESID 415 (S): C 174.540 174.540 175.483 -0.943 RESID 415 (S): CA 59.370 59.370 60.471 -1.101 RESID 415 (S): CB 63.580 63.580 62.975 0.605 RESID 415 (S): H 8.100 8.100 8.321 -0.221 RESID 416 (N): N 120.250 120.250 116.379 3.871 RESID 416 (N): HA 4.460 4.460 4.592 -0.132 RESID 416 (N): C 179.190 179.190 175.065 4.125 RESID 416 (N): CA 53.530 53.530 53.697 -0.167 RESID 416 (N): CB 38.510 38.510 38.564 -0.054 RESID 416 (N): H 8.290 8.290 7.560 0.730 RESID 417 (Q): N 119.880 119.880 118.835 1.045 RESID 417 (Q): C 176.110 176.110 174.627 1.483 RESID 417 (Q): CA 55.920 55.920 55.189 0.731 RESID 417 (Q): CB 29.240 29.240 28.676 0.564 RESID 417 (Q): H 8.120 8.120 7.471 0.649 RESID 418 (I): N 120.870 120.870 119.505 1.365 RESID 418 (I): C 176.090 176.090 173.379 2.711 RESID 418 (I): CA 61.660 61.660 60.188 1.472 RESID 418 (I): CB 38.510 38.510 41.760 -3.250 RESID 418 (I): H 7.990 7.990 9.038 -1.048 RESID 419 (N): N 122.310 122.310 119.194 3.116 RESID 419 (N): HA 4.700 4.700 4.932 -0.232 RESID 419 (N): C 175.480 175.480 174.761 0.719 RESID 419 (N): CA 53.150 53.150 51.480 1.670 RESID 419 (N): CB 38.710 38.710 41.047 -2.337 RESID 419 (N): H 8.420 8.420 8.458 -0.038 RESID 444 (L): N 121.140 121.140 122.711 -1.571 RESID 444 (L): HA 4.260 4.260 4.365 -0.105 RESID 444 (L): C 177.220 177.220 175.917 1.303 RESID 444 (L): CA 55.540 55.540 55.852 -0.312 RESID 444 (L): CB 42.150 42.150 42.307 -0.157 RESID 444 (L): H 7.910 7.910 8.232 -0.322 RESID 445 (I): N 120.760 120.760 122.012 -1.252 RESID 445 (I): HA 4.110 4.110 4.339 -0.229 RESID 445 (I): C 176.160 176.160 173.667 2.493 RESID 445 (I): CA 61.180 61.180 60.425 0.755 RESID 445 (I): CB 38.420 38.420 41.126 -2.705 RESID 445 (I): H 7.910 7.910 7.942 -0.032 RESID 446 (Q): N 123.860 123.860 126.496 -2.636 RESID 446 (Q): HA 4.270 4.270 4.645 -0.375 RESID 446 (Q): C 175.830 175.830 174.683 1.147 RESID 446 (Q): CA 55.830 55.830 54.720 1.110 RESID 446 (Q): CB 29.330 29.330 32.327 -2.997 RESID 446 (Q): H 8.310 8.310 8.465 -0.155 RESID 447 (Q): N 121.390 121.390 120.349 1.041 RESID 447 (Q): HA 4.220 4.220 3.925 0.295 RESID 447 (Q): C 175.620 175.620 177.589 -1.969 RESID 447 (Q): CA 56.110 56.110 59.812 -3.702 RESID 447 (Q): CB 29.620 29.620 28.655 0.965 RESID 447 (Q): H 8.370 8.370 8.713 -0.343 RESID 448 (D): N 120.410 120.410 118.009 2.401 RESID 448 (D): HA 4.490 4.490 4.509 -0.019 RESID 448 (D): C 175.910 175.910 177.924 -2.014 RESID 448 (D): CA 54.390 54.390 56.411 -2.021 RESID 448 (D): CB 41.100 41.100 40.296 0.804 RESID 448 (D): H 8.250 8.250 8.629 -0.379 RESID 449 (Q): N 118.730 118.730 117.800 0.930 RESID 449 (Q): HA 4.140 4.140 4.407 -0.267 RESID 449 (Q): C 175.300 175.300 175.202 0.098 RESID 449 (Q): CA 55.910 55.910 54.762 1.148 RESID 449 (Q): CB 29.000 29.000 28.280 0.720 RESID 449 (Q): H 8.180 8.180 8.163 0.017 RESID 450 (H): N 120.250 120.250 118.843 1.407 RESID 450 (H): HA 4.060 4.060 4.638 -0.578 RESID 450 (H): C 172.940 172.940 173.642 -0.702 RESID 450 (H): CA 54.030 54.030 53.827 0.203 RESID 450 (H): CB 29.590 29.590 29.156 0.434 RESID 450 (H): H 7.990 7.990 7.806 0.184 RESID 451 (P): HA 4.380 4.380 4.222 0.158 RESID 451 (P): C 176.340 176.340 176.837 -0.497 RESID 451 (P): CA 63.250 63.250 62.908 0.342 RESID 451 (P): CB 32.190 32.190 32.220 -0.030 RESID 452 (Q): N 120.050 120.050 120.787 -0.737 RESID 452 (Q): HA 4.560 4.560 4.229 0.331 RESID 452 (Q): C 177.270 177.270 175.555 1.715 RESID 452 (Q): CA 54.330 54.330 55.266 -0.936 RESID 452 (Q): CB 30.580 30.580 28.784 1.796 RESID 452 (Q): H 8.830 8.830 8.165 0.665 RESID 453 (L): N 123.880 123.880 118.010 5.870 RESID 453 (L): HA 3.460 3.460 4.065 -0.605 RESID 453 (L): C 178.170 178.170 178.360 -0.190 RESID 453 (L): CA 57.400 57.400 57.718 -0.318 RESID 453 (L): CB 40.780 40.780 41.023 -0.243 RESID 453 (L): H 8.570 8.570 8.208 0.362 RESID 454 (N): N 113.340 113.340 116.013 -2.673 RESID 454 (N): HA 4.490 4.490 4.584 -0.094 RESID 454 (N): C 175.180 175.180 174.724 0.456 RESID 454 (N): CA 54.530 54.530 53.703 0.827 RESID 454 (N): CB 37.310 37.310 36.884 0.426 RESID 454 (N): H 8.250 8.250 8.331 -0.081 RESID 455 (D): N 116.700 116.700 121.668 -4.968 RESID 455 (D): HA 4.500 4.500 4.503 -0.003 RESID 455 (D): C 176.370 176.370 176.722 -0.352 RESID 455 (D): CA 55.820 55.820 56.564 -0.744 RESID 455 (D): CB 41.070 41.070 41.664 -0.594 RESID 455 (D): H 7.540 7.540 8.679 -1.139 RESID 456 (L): N 118.870 118.870 116.800 2.070 RESID 456 (L): HA 4.290 4.290 4.601 -0.311 RESID 456 (L): C 176.110 176.110 176.444 -0.334 RESID 456 (L): CA 55.720 55.720 54.399 1.321 RESID 456 (L): CB 43.550 43.550 41.756 1.794 RESID 456 (L): H 7.540 7.540 7.844 -0.304 RESID 457 (L): N 119.550 119.550 121.446 -1.896 RESID 457 (L): HA 4.470 4.470 4.355 0.115 RESID 457 (L): C 175.030 175.030 176.351 -1.321 RESID 457 (L): CA 53.140 53.140 54.829 -1.689 RESID 457 (L): CB 44.540 44.540 42.821 1.719 RESID 457 (L): H 7.770 7.770 7.952 -0.182 RESID 458 (K): N 119.380 119.380 122.246 -2.866 RESID 458 (K): HA 4.350 4.350 4.492 -0.142 RESID 458 (K): C 175.560 175.560 175.334 0.226 RESID 458 (K): CA 53.240 53.240 55.634 -2.394 RESID 458 (K): CB 33.850 33.850 33.840 0.010 RESID 458 (K): H 7.330 7.330 8.412 -1.082 RESID 459 (E): N 118.410 118.410 119.397 -0.987 RESID 459 (E): HA 3.930 3.930 4.091 -0.161 RESID 459 (E): C 178.260 178.260 176.104 2.156 RESID 459 (E): CA 57.790 57.790 57.297 0.492 RESID 459 (E): CB 29.400 29.400 29.166 0.234 RESID 459 (E): H 8.240 8.240 8.736 -0.496 RESID 460 (G): N 112.360 112.360 107.910 4.450 RESID 460 (G): C 173.170 173.170 172.880 0.290 RESID 460 (G): CA 46.320 46.320 45.678 0.642 RESID 460 (G): H 9.010 9.010 8.538 0.472 RESID 461 (Q): N 114.220 114.220 116.225 -2.005 RESID 461 (Q): HA 5.720 5.720 4.627 1.093 RESID 461 (Q): C 174.610 174.610 173.352 1.258 RESID 461 (Q): CA 53.140 53.140 53.945 -0.805 RESID 461 (Q): CB 31.570 31.570 32.488 -0.918 RESID 461 (Q): H 7.480 7.480 7.453 0.027 RESID 462 (A): N 121.530 121.530 121.502 0.028 RESID 462 (A): HA 5.500 5.500 4.833 0.667 RESID 462 (A): C 175.350 175.350 175.001 0.349 RESID 462 (A): CA 50.180 50.180 50.666 -0.486 RESID 462 (A): CB 23.760 23.760 22.529 1.231 RESID 462 (A): H 9.290 9.290 8.747 0.543 RESID 463 (M): N 121.620 121.620 120.518 1.102 RESID 463 (M): HA 5.030 5.030 5.206 -0.176 RESID 463 (M): C 174.100 174.100 174.582 -0.482 RESID 463 (M): CA 53.640 53.640 53.330 0.311 RESID 463 (M): CB 35.530 35.530 36.546 -1.016 RESID 463 (M): H 8.930 8.930 9.067 -0.137 RESID 464 (I): N 128.440 128.440 124.172 4.268 RESID 464 (I): HA 4.730 4.730 4.563 0.167 RESID 464 (I): C 173.160 173.160 172.472 0.688 RESID 464 (I): CA 57.300 57.300 59.479 -2.179 RESID 464 (I): CB 36.520 36.520 41.364 -4.844 RESID 464 (I): H 8.950 8.950 8.391 0.559 RESID 465 (R): N 125.870 125.870 128.915 -3.045 RESID 465 (R): HA 5.040 5.040 5.285 -0.245 RESID 465 (R): C 175.820 175.820 174.971 0.849 RESID 465 (R): CA 54.030 54.030 53.998 0.032 RESID 465 (R): CB 34.340 34.340 33.958 0.382 RESID 465 (R): H 8.650 8.650 9.071 -0.421 RESID 466 (F): N 125.750 125.750 123.530 2.220 RESID 466 (F): HA 4.810 4.810 4.661 0.149 RESID 466 (F): C 175.730 175.730 176.118 -0.388 RESID 466 (F): CA 58.780 58.780 57.924 0.856 RESID 466 (F): CB 39.880 39.880 40.849 -0.969 RESID 466 (F): H 9.030 9.030 8.871 0.159 RESID 467 (Q): N 117.830 117.830 117.344 0.486 RESID 467 (Q): HA 4.160 4.160 4.275 -0.115 RESID 467 (Q): C 176.420 176.420 175.188 1.232 RESID 467 (Q): CA 58.560 58.560 57.126 1.434 RESID 467 (Q): CB 29.850 29.850 29.456 0.394 RESID 467 (Q): H 10.380 10.380 8.779 1.601 RESID 468 (N): N 107.540 107.540 114.752 -7.212 RESID 468 (N): HA 4.720 4.720 4.882 -0.162 RESID 468 (N): C 175.230 175.230 174.666 0.564 RESID 468 (N): CA 52.650 52.650 52.015 0.635 RESID 468 (N): CB 39.880 39.880 41.308 -1.428 RESID 468 (N): H 7.640 7.640 7.843 -0.203 RESID 469 (S): N 115.180 115.180 119.546 -4.366 RESID 469 (S): HA 4.420 4.420 4.199 0.221 RESID 469 (S): C 176.800 176.800 175.533 1.267 RESID 469 (S): CA 60.070 60.070 61.453 -1.383 RESID 469 (S): CB 63.240 63.240 63.297 -0.057 RESID 469 (S): H 8.950 8.950 8.856 0.094 RESID 470 (D): N 123.980 123.980 121.449 2.531 RESID 470 (D): HA 4.360 4.360 4.284 0.076 RESID 470 (D): C 178.580 178.580 178.378 0.202 RESID 470 (D): CA 57.400 57.400 57.488 -0.088 RESID 470 (D): CB 40.180 40.180 39.877 0.303 RESID 470 (D): H 8.100 8.100 8.825 -0.725 RESID 471 (E): N 118.670 118.670 119.993 -1.323 RESID 471 (E): HA 3.350 3.350 3.851 -0.501 RESID 471 (E): C 176.700 176.700 178.600 -1.900 RESID 471 (E): CA 59.540 59.540 58.975 0.565 RESID 471 (E): CB 28.190 28.190 28.886 -0.696 RESID 471 (E): H 8.060 8.060 8.238 -0.178 RESID 472 (Q): N 119.700 119.700 118.968 0.732 RESID 472 (Q): HA 4.470 4.470 1.815 2.655 RESID 472 (Q): C 177.220 177.220 177.736 -0.516 RESID 472 (Q): CA 60.470 60.470 57.522 2.948 RESID 472 (Q): CB 27.220 27.220 27.413 -0.193 RESID 472 (Q): H 7.290 7.290 7.708 -0.418 RESID 473 (R): N 117.140 117.140 119.174 -2.034 RESID 473 (R): HA 3.680 3.680 3.762 -0.082 RESID 473 (R): C 180.000 180.000 178.436 1.564 RESID 473 (R): CA 59.480 59.480 59.382 0.098 RESID 473 (R): CB 29.790 29.790 29.811 -0.021 RESID 473 (R): H 7.530 7.530 7.831 -0.301 RESID 474 (L): N 120.880 120.880 119.865 1.015 RESID 474 (L): HA 3.850 3.850 3.960 -0.110 RESID 474 (L): C 179.900 179.900 179.253 0.647 RESID 474 (L): CA 57.500 57.500 58.820 -1.320 RESID 474 (L): CB 40.780 40.780 41.851 -1.071 RESID 474 (L): H 7.610 7.610 8.040 -0.430 RESID 475 (A): N 123.820 123.820 120.117 3.703 RESID 475 (A): HA 3.830 3.830 4.271 -0.441 RESID 475 (A): C 179.610 179.610 179.603 0.007 RESID 475 (A): CA 55.820 55.820 55.103 0.717 RESID 475 (A): CB 18.610 18.610 18.310 0.300 RESID 475 (A): H 8.100 8.100 8.027 0.073 RESID 476 (I): N 115.850 115.850 120.636 -4.786 RESID 476 (I): HA 3.510 3.510 3.596 -0.086 RESID 476 (I): C 177.940 177.940 177.260 0.680 RESID 476 (I): CA 64.420 64.420 65.415 -0.995 RESID 476 (I): CB 37.010 37.010 38.070 -1.060 RESID 476 (I): H 7.800 7.800 7.877 -0.077 RESID 477 (Q): N 118.010 118.010 118.954 -0.944 RESID 477 (Q): HA 3.880 3.880 3.885 -0.005 RESID 477 (Q): C 178.710 178.710 177.951 0.759 RESID 477 (Q): CA 58.880 58.880 59.026 -0.146 RESID 477 (Q): CB 28.310 28.310 28.570 -0.260 RESID 477 (Q): H 7.740 7.740 8.389 -0.649 RESID 478 (K): N 118.840 118.840 119.264 -0.424 RESID 478 (K): HA 3.850 3.850 4.161 -0.311 RESID 478 (K): C 177.450 177.450 179.052 -1.602 RESID 478 (K): CA 58.390 58.390 58.971 -0.582 RESID 478 (K): CB 32.270 32.270 32.573 -0.303 RESID 478 (K): H 7.770 7.770 7.427 0.343 RESID 479 (L): N 116.700 116.700 119.805 -3.105 RESID 479 (L): HA 4.460 4.460 4.001 0.459 RESID 479 (L): C 175.930 175.930 178.893 -2.963 RESID 479 (L): CA 58.590 58.590 57.912 0.678 RESID 479 (L): CB 39.390 39.390 41.709 -2.319 RESID 479 (L): H 7.440 7.440 7.845 -0.405 RESID 480 (L): C 173.840 173.840 178.058 -4.218 RESID 480 (L): CA 61.390 61.390 57.337 4.053 RESID 480 (L): CB 38.440 38.440 42.224 -3.784 RESID 481 (N): N 122.370 122.370 115.220 7.150 RESID 481 (N): C 177.050 177.050 174.996 2.054 RESID 481 (N): CA 53.190 53.190 56.056 -2.866 RESID 481 (N): CB 38.700 38.700 37.987 0.713 RESID 481 (N): H 8.470 8.470 8.780 -0.309 RESID 485 (N): HA 4.670 4.670 4.381 0.289 RESID 485 (N): CA 53.440 53.440 55.542 -2.103 RESID 485 (N): CB 38.640 38.640 37.547 1.093 RESID 486 (K): N 120.240 120.240 124.056 -3.816 RESID 486 (K): HA 4.260 4.260 4.453 -0.193 RESID 486 (K): C 176.130 176.130 176.048 0.082 RESID 486 (K): CA 56.120 56.120 54.668 1.452 RESID 486 (K): CB 29.270 29.270 31.415 -2.145 RESID 486 (K): H 8.170 8.170 7.984 0.186 RESID 487 (L): N 121.280 121.280 125.570 -4.290 RESID 487 (L): HA 4.050 4.050 4.356 -0.306 RESID 487 (L): C 176.060 176.060 176.255 -0.195 RESID 487 (L): CA 61.460 61.460 56.063 5.397 RESID 487 (L): CB 38.500 38.500 42.330 -3.830 RESID 487 (L): H 8.040 8.040 7.800 0.240 RESID 488 (Q): N 123.190 123.190 120.075 3.115 RESID 488 (Q): HA 5.170 5.170 4.724 0.446 RESID 488 (Q): C 172.170 172.170 174.416 -2.246 RESID 488 (Q): CA 54.070 54.070 54.807 -0.737 RESID 488 (Q): CB 33.270 33.270 32.485 0.785 RESID 488 (Q): H 8.110 8.110 8.219 -0.109 RESID 489 (I): N 116.500 116.500 122.826 -6.326 RESID 489 (I): HA 4.470 4.470 4.488 -0.018 RESID 489 (I): C 171.910 171.910 173.480 -1.570 RESID 489 (I): CA 59.580 59.580 60.078 -0.498 RESID 489 (I): CB 42.660 42.660 42.600 0.060 RESID 489 (I): H 8.620 8.620 8.874 -0.254 RESID 490 (E): N 128.900 128.900 128.835 0.065 RESID 490 (E): HA 4.900 4.900 5.093 -0.194 RESID 490 (E): C 175.760 175.760 175.245 0.515 RESID 490 (E): CA 55.220 55.220 55.117 0.103 RESID 490 (E): CB 30.780 30.780 30.580 0.200 RESID 490 (E): H 8.470 8.470 8.563 -0.093 RESID 491 (I): N 126.060 126.060 121.841 4.219 RESID 491 (I): HA 4.010 4.010 4.543 -0.533 RESID 491 (I): C 174.900 174.900 175.818 -0.918 RESID 491 (I): CA 60.960 60.960 59.742 1.218 RESID 491 (I): CB 40.680 40.680 40.589 0.091 RESID 491 (I): H 8.800 8.800 8.880 -0.080 RESID 492 (R): N 126.620 126.620 128.862 -2.242 RESID 492 (R): HA 3.740 3.740 4.016 -0.276 RESID 492 (R): C 176.470 176.470 175.974 0.496 RESID 492 (R): CA 57.100 57.100 56.644 0.456 RESID 492 (R): CB 29.100 29.100 28.289 0.811 RESID 492 (R): H 9.060 9.060 9.375 -0.315 RESID 493 (G): N 103.390 103.390 104.644 -1.254 RESID 493 (G): C 173.460 173.460 173.778 -0.318 RESID 493 (G): CA 45.620 45.620 45.165 0.455 RESID 493 (G): H 8.620 8.620 8.726 -0.106 RESID 494 (Q): N 120.430 120.430 117.917 2.513 RESID 494 (Q): HA 4.580 4.580 4.637 -0.057 RESID 494 (Q): C 174.240 174.240 174.375 -0.135 RESID 494 (Q): CA 53.390 53.390 54.023 -0.633 RESID 494 (Q): CB 31.020 31.020 32.145 -1.125 RESID 494 (Q): H 7.890 7.890 7.771 0.119 RESID 495 (I): N 124.090 124.090 122.002 2.088 RESID 495 (I): HA 3.940 3.940 4.039 -0.099 RESID 495 (I): C 176.390 176.390 175.946 0.444 RESID 495 (I): CA 61.260 61.260 61.489 -0.229 RESID 495 (I): CB 36.420 36.420 37.936 -1.516 RESID 495 (I): H 8.620 8.620 8.347 0.273 RESID 496 (C): N 129.840 129.840 127.117 2.723 RESID 496 (C): HA 4.580 4.580 4.768 -0.188 RESID 496 (C): C 173.630 173.630 173.312 0.318 RESID 496 (C): CA 58.170 58.170 56.865 1.305 RESID 496 (C): CB 28.580 28.580 31.900 -3.320 RESID 496 (C): H 9.150 9.150 9.208 -0.058 RESID 497 (D): N 122.830 122.830 121.087 1.743 RESID 497 (D): HA 4.770 4.770 4.916 -0.146 RESID 497 (D): C 173.690 173.690 174.602 -0.912 RESID 497 (D): CA 55.620 55.620 54.268 1.352 RESID 497 (D): CB 42.460 42.460 43.088 -0.628 RESID 497 (D): H 7.520 7.520 8.346 -0.826 RESID 498 (V): N 118.890 118.890 122.285 -3.395 RESID 498 (V): HA 4.680 4.680 4.669 0.011 RESID 498 (V): C 174.020 174.020 174.267 -0.247 RESID 498 (V): CA 60.520 60.520 60.283 0.237 RESID 498 (V): CB 33.660 33.660 35.398 -1.738 RESID 498 (V): H 7.550 7.550 7.712 -0.162 RESID 499 (I): N 127.760 127.760 127.227 0.533 RESID 499 (I): HA 4.300 4.300 4.495 -0.195 RESID 499 (I): C 175.520 175.520 175.405 0.115 RESID 499 (I): CA 59.640 59.640 60.427 -0.787 RESID 499 (I): CB 39.230 39.230 39.911 -0.681 RESID 499 (I): H 9.460 9.460 9.149 0.311 RESID 500 (S): N 119.210 119.210 121.956 -2.746 RESID 500 (S): HA 4.570 4.570 4.440 0.130 RESID 500 (S): C 173.560 173.560 173.689 -0.129 RESID 500 (S): CA 58.390 58.390 58.665 -0.275 RESID 500 (S): CB 64.520 64.520 63.415 1.105 RESID 500 (S): H 8.700 8.700 8.786 -0.086 RESID 501 (T): N 117.710 117.710 117.342 0.368 RESID 501 (T): HA 4.470 4.470 4.509 -0.039 RESID 501 (T): C 173.060 173.060 173.007 0.053 RESID 501 (T): CA 60.270 60.270 61.720 -1.450 RESID 501 (T): CB 69.370 69.370 70.188 -0.818 RESID 501 (T): H 7.330 7.330 7.707 -0.377 RESID 502 (I): N 127.790 127.790 128.048 -0.258 RESID 502 (I): HA 4.300 4.300 4.451 -0.151 RESID 502 (I): C 173.920 173.920 174.179 -0.259 RESID 502 (I): CA 56.710 56.710 56.843 -0.133 RESID 502 (I): CB 37.410 37.410 39.750 -2.340 RESID 502 (I): H 8.460 8.460 8.330 0.130 RESID 503 (P): HA 4.540 4.540 4.486 0.055 RESID 503 (P): C 177.110 177.110 177.870 -0.760 RESID 503 (P): CA 63.140 63.140 62.314 0.826 RESID 503 (P): CB 33.060 33.060 32.580 0.480 RESID 504 (E): N 123.010 123.010 121.193 1.817 RESID 504 (E): HA 4.090 4.090 3.834 0.256 RESID 504 (E): C 178.540 178.540 178.275 0.265 RESID 504 (E): CA 60.270 60.270 60.821 -0.551 RESID 504 (E): CB 29.990 29.990 29.524 0.466 RESID 504 (E): H 8.820 8.820 8.855 -0.035 RESID 505 (D): N 117.450 117.450 118.332 -0.882 RESID 505 (D): HA 4.310 4.310 4.354 -0.044 RESID 505 (D): C 177.890 177.890 179.024 -1.134 RESID 505 (D): CA 57.100 57.100 57.669 -0.569 RESID 505 (D): CB 39.390 39.390 40.333 -0.943 RESID 505 (D): H 8.920 8.920 8.690 0.230 RESID 506 (E): N 121.960 121.960 119.120 2.840 RESID 506 (E): HA 4.040 4.040 4.212 -0.172 RESID 506 (E): C 178.590 178.590 178.658 -0.068 RESID 506 (E): CA 59.080 59.080 58.988 0.092 RESID 506 (E): CB 29.690 29.690 29.666 0.024 RESID 506 (E): H 7.140 7.140 7.551 -0.411 RESID 507 (E): N 120.960 120.960 121.526 -0.566 RESID 507 (E): HA 3.770 3.770 4.063 -0.293 RESID 507 (E): C 177.900 177.900 178.798 -0.898 RESID 507 (E): CA 60.370 60.370 60.231 0.139 RESID 507 (E): CB 29.990 29.990 29.626 0.364 RESID 507 (E): H 8.480 8.480 8.764 -0.284 RESID 508 (K): N 118.640 118.640 117.946 0.694 RESID 508 (K): HA 4.080 4.080 4.045 0.035 RESID 508 (K): C 179.300 179.300 179.437 -0.137 RESID 508 (K): CA 60.170 60.170 59.452 0.718 RESID 508 (K): CB 32.170 32.170 31.763 0.407 RESID 508 (K): H 8.300 8.300 8.641 -0.341 RESID 509 (N): N 117.400 117.400 118.995 -1.595 RESID 509 (N): HA 4.530 4.530 4.534 -0.004 RESID 509 (N): C 177.830 177.830 177.911 -0.081 RESID 509 (N): CA 55.820 55.820 56.135 -0.315 RESID 509 (N): CB 37.810 37.810 38.919 -1.109 RESID 509 (N): H 8.100 8.100 7.701 0.399 RESID 510 (Y): N 122.870 122.870 122.428 0.442 RESID 510 (Y): HA 4.080 4.080 4.396 -0.316 RESID 510 (Y): C 177.060 177.060 177.160 -0.100 RESID 510 (Y): CA 62.250 62.250 61.752 0.498 RESID 510 (Y): CB 37.610 37.610 38.540 -0.930 RESID 510 (Y): H 8.530 8.530 8.723 -0.193 RESID 511 (W): N 118.790 118.790 119.859 -1.069 RESID 511 (W): HA 4.130 4.130 3.998 0.132 RESID 511 (W): C 178.810 178.810 178.802 0.008 RESID 511 (W): CA 60.960 60.960 62.441 -1.481 RESID 511 (W): CB 28.760 28.760 29.589 -0.829 RESID 511 (W): H 8.400 8.400 9.151 -0.751 RESID 512 (N): N 118.220 118.220 117.189 1.031 RESID 512 (N): HA 4.510 4.510 4.468 0.042 RESID 512 (N): C 176.820 176.820 177.709 -0.889 RESID 512 (N): CA 56.040 56.040 56.372 -0.332 RESID 512 (N): CB 38.300 38.300 38.952 -0.652 RESID 512 (N): H 8.200 8.200 8.101 0.099 RESID 513 (Y): N 121.380 121.380 121.082 0.298 RESID 513 (Y): HA 4.120 4.120 4.145 -0.025 RESID 513 (Y): C 177.060 177.060 177.815 -0.755 RESID 513 (Y): CA 60.800 60.800 61.049 -0.249 RESID 513 (Y): CB 37.610 37.610 38.246 -0.636 RESID 513 (Y): H 7.740 7.740 8.098 -0.358 RESID 514 (I): N 116.890 116.890 115.681 1.209 RESID 514 (I): HA 3.140 3.140 3.034 0.106 RESID 514 (I): C 178.210 178.210 178.001 0.209 RESID 514 (I): CA 62.740 62.740 64.425 -1.685 RESID 514 (I): CB 36.580 36.580 36.540 0.040 RESID 514 (I): H 7.750 7.750 8.491 -0.741 RESID 515 (K): N 118.990 118.990 120.032 -1.042 RESID 515 (K): HA 3.830 3.830 4.000 -0.170 RESID 515 (K): C 177.480 177.480 177.464 0.016 RESID 515 (K): CA 58.380 58.380 58.189 0.191 RESID 515 (K): CB 32.270 32.270 32.314 -0.044 RESID 515 (K): H 7.720 7.720 7.764 -0.044 RESID 516 (F): N 116.320 116.320 119.323 -3.003 RESID 516 (F): HA 4.410 4.410 4.459 -0.049 RESID 516 (F): C 175.710 175.710 176.461 -0.751 RESID 516 (F): CA 58.450 58.450 59.516 -1.066 RESID 516 (F): CB 39.290 39.290 40.392 -1.102 RESID 516 (F): H 7.370 7.370 8.029 -0.659 RESID 517 (K): N 121.590 121.590 118.125 3.465 RESID 517 (K): HA 3.990 3.990 4.177 -0.187 RESID 517 (K): C 176.030 176.030 177.434 -1.404 RESID 517 (K): CA 56.410 56.410 58.178 -1.768 RESID 517 (K): CB 32.120 32.120 32.980 -0.860 RESID 517 (K): H 7.470 7.470 8.281 -0.811 RESID 518 (K): N 122.980 122.980 119.863 3.117 RESID 518 (K): HA 4.160 4.160 4.210 -0.050 RESID 518 (K): C 175.510 175.510 175.929 -0.419 RESID 518 (K): CA 56.210 56.210 56.032 0.178 RESID 518 (K): CB 32.760 32.760 33.913 -1.153 RESID 518 (K): H 8.160 8.160 8.071 0.089 N HA C CA CB H RESID 370 (S): -1.054 -0.407 -0.022 0.278 -1.625 -0.087 RESID 371 (I): 2.836 -0.226 0.183 -0.215 0.328 -0.373 RESID 372 (D): 3.045 -0.265 1.537 0.917 -0.515 0.327 RESID 373 (V): 0.211 -0.169 0.045 1.091 -1.703 -0.068 RESID 374 (E): -1.029 -0.658 -0.236 0.611 -0.937 -0.085 RESID 375 (I): 4.680 -1.585 -0.605 0.870 -0.013 -0.170 RESID 376 (K): 5.884 -0.295 -1.175 -1.005 0.615 -2.481 RESID 377 (Q): 1.806 -0.454 -0.901 -1.156 0.827 -0.181 RESID 378 (N): -1.695 0.266 -3.481 -0.594 -0.175 0.749 RESID 379 (C): -6.673 0.456 0.648 0.842 4.659 0.032 RESID 380 (L): -0.266 0.478 3.838 0.664 -1.691 0.690 RESID 381 (I): -5.339 0.084 -0.666 1.683 -0.346 0.510 RESID 382 (K): -0.078 0.563 0.283 -0.463 0.852 0.230 RESID 383 (I): 1.825 -0.276 1.796 0.691 -1.690 0.658 RESID 384 (I): -3.961 0.271 -1.390 0.866 0.280 -0.218 RESID 385 (N): -2.866 -0.128 1.145 0.001 -0.199 -0.473 RESID 386 (I): 1.197 -0.059 1.269 3.037 1.347 1.545 RESID 387 (P): ----- -0.256 1.753 0.502 -0.664 ----- RESID 388 (Q): 1.175 0.067 -1.230 -0.419 -0.681 0.534 RESID 389 (G): -0.234 ----- -0.168 -0.957 ----- 0.348 RESID 390 (T): -0.544 -0.093 0.450 0.112 -0.779 -0.555 RESID 391 (L): 6.562 0.661 0.741 2.448 0.768 1.367 RESID 392 (K): 4.625 -0.362 0.446 1.994 0.121 1.867 RESID 393 (A): -5.584 -0.035 1.046 -0.286 0.312 0.275 RESID 394 (E): -2.447 -0.121 0.094 0.219 1.033 -0.495 RESID 395 (V): 1.723 -0.344 -0.930 -0.039 -0.302 0.048 RESID 396 (V): -2.809 -0.382 -1.144 0.516 0.547 -0.233 RESID 397 (L): -2.299 0.060 -0.470 0.317 1.497 -0.737 RESID 398 (A): -2.290 -0.081 0.695 -0.033 0.000 -0.887 RESID 399 (V): 0.686 -0.642 0.432 -0.064 0.157 0.100 RESID 400 (R): 2.813 0.437 0.217 0.465 0.918 0.212 RESID 401 (H): -1.449 0.188 -0.704 0.456 0.645 -0.620 RESID 402 (L): -4.234 -0.239 -0.346 -0.674 -2.331 0.230 RESID 403 (G): -0.937 ----- 0.345 0.358 ----- -1.028 RESID 404 (Y): 0.477 0.181 3.307 -0.243 -0.636 0.401 RESID 405 (E): 3.872 -0.007 1.392 1.830 0.037 0.841 RESID 406 (F): -3.804 0.647 -1.193 1.065 1.340 0.849 RESID 407 (Y): -0.781 -0.110 -1.059 -2.309 3.099 1.155 RESID 408 (C): ----- 0.396 -1.146 -0.467 -1.887 ----- RESID 409 (D): 6.081 0.186 -0.813 0.417 0.232 -0.142 RESID 410 (Y): 1.822 -0.052 -1.181 0.312 2.888 -0.219 RESID 411 (I): 4.382 -0.232 -1.691 0.639 -4.288 0.031 RESID 412 (D): 0.617 -0.126 0.654 -0.632 0.773 -0.447 RESID 413 (E): -0.588 0.059 -0.971 1.052 -0.387 -0.006 RESID 414 (N): 0.986 0.113 -0.855 -0.259 1.097 -0.120 RESID 415 (S): -0.264 0.109 -0.943 -1.101 0.605 -0.221 RESID 416 (N): 3.871 -0.132 4.125 -0.167 -0.054 0.730 RESID 417 (Q): 1.045 ----- 1.483 0.731 0.564 0.649 RESID 418 (I): 1.365 ----- 2.711 1.472 -3.250 -1.048 RESID 419 (N): 3.116 -0.232 0.719 1.670 -2.337 -0.038 RESID 444 (L): -1.571 -0.105 1.303 -0.312 -0.157 -0.322 RESID 445 (I): -1.252 -0.229 2.493 0.755 -2.705 -0.032 RESID 446 (Q): -2.636 -0.375 1.147 1.110 -2.997 -0.155 RESID 447 (Q): 1.041 0.295 -1.969 -3.702 0.965 -0.343 RESID 448 (D): 2.401 -0.019 -2.014 -2.021 0.804 -0.379 RESID 449 (Q): 0.930 -0.267 0.098 1.148 0.720 0.017 RESID 450 (H): 1.407 -0.578 -0.702 0.203 0.434 0.184 RESID 451 (P): ----- 0.158 -0.497 0.342 -0.030 ----- RESID 452 (Q): -0.737 0.331 1.715 -0.936 1.796 0.665 RESID 453 (L): 5.870 -0.605 -0.190 -0.318 -0.243 0.362 RESID 454 (N): -2.673 -0.094 0.456 0.827 0.426 -0.081 RESID 455 (D): -4.968 -0.003 -0.352 -0.744 -0.594 -1.139 RESID 456 (L): 2.070 -0.311 -0.334 1.321 1.794 -0.304 RESID 457 (L): -1.896 0.115 -1.321 -1.689 1.719 -0.182 RESID 458 (K): -2.866 -0.142 0.226 -2.394 0.010 -1.082 RESID 459 (E): -0.987 -0.161 2.156 0.492 0.234 -0.496 RESID 460 (G): 4.450 ----- 0.290 0.642 ----- 0.472 RESID 461 (Q): -2.005 1.093 1.258 -0.805 -0.918 0.027 RESID 462 (A): 0.028 0.667 0.349 -0.486 1.231 0.543 RESID 463 (M): 1.102 -0.176 -0.482 0.311 -1.016 -0.137 RESID 464 (I): 4.268 0.167 0.688 -2.179 -4.844 0.559 RESID 465 (R): -3.045 -0.245 0.849 0.032 0.382 -0.421 RESID 466 (F): 2.220 0.149 -0.388 0.856 -0.969 0.159 RESID 467 (Q): 0.486 -0.115 1.232 1.434 0.394 1.601 RESID 468 (N): -7.212 -0.162 0.564 0.635 -1.428 -0.203 RESID 469 (S): -4.366 0.221 1.267 -1.383 -0.057 0.094 RESID 470 (D): 2.531 0.076 0.202 -0.088 0.303 -0.725 RESID 471 (E): -1.323 -0.501 -1.900 0.565 -0.696 -0.178 RESID 472 (Q): 0.732 2.655 -0.516 2.948 -0.193 -0.418 RESID 473 (R): -2.034 -0.082 1.564 0.098 -0.021 -0.301 RESID 474 (L): 1.015 -0.110 0.647 -1.320 -1.071 -0.430 RESID 475 (A): 3.703 -0.441 0.007 0.717 0.300 0.073 RESID 476 (I): -4.786 -0.086 0.680 -0.995 -1.060 -0.077 RESID 477 (Q): -0.944 -0.005 0.759 -0.146 -0.260 -0.649 RESID 478 (K): -0.424 -0.311 -1.602 -0.582 -0.303 0.343 RESID 479 (L): -3.105 0.459 -2.963 0.678 -2.319 -0.405 RESID 480 (L): ----- ----- -4.218 4.053 -3.784 ----- RESID 481 (N): 7.150 ----- 2.054 -2.866 0.713 -0.309 RESID 485 (N): ----- 0.289 ----- -2.103 1.093 ----- RESID 486 (K): -3.816 -0.193 0.082 1.452 -2.145 0.186 RESID 487 (L): -4.290 -0.306 -0.195 5.397 -3.830 0.240 RESID 488 (Q): 3.115 0.446 -2.246 -0.737 0.785 -0.109 RESID 489 (I): -6.326 -0.018 -1.570 -0.498 0.060 -0.254 RESID 490 (E): 0.065 -0.194 0.515 0.103 0.200 -0.093 RESID 491 (I): 4.219 -0.533 -0.918 1.218 0.091 -0.080 RESID 492 (R): -2.242 -0.276 0.496 0.456 0.811 -0.315 RESID 493 (G): -1.254 ----- -0.318 0.455 ----- -0.106 RESID 494 (Q): 2.513 -0.057 -0.135 -0.633 -1.125 0.119 RESID 495 (I): 2.088 -0.099 0.444 -0.229 -1.516 0.273 RESID 496 (C): 2.723 -0.188 0.318 1.305 -3.320 -0.058 RESID 497 (D): 1.743 -0.146 -0.912 1.352 -0.628 -0.826 RESID 498 (V): -3.395 0.011 -0.247 0.237 -1.738 -0.162 RESID 499 (I): 0.533 -0.195 0.115 -0.787 -0.681 0.311 RESID 500 (S): -2.746 0.130 -0.129 -0.275 1.105 -0.086 RESID 501 (T): 0.368 -0.039 0.053 -1.450 -0.818 -0.377 RESID 502 (I): -0.258 -0.151 -0.259 -0.133 -2.340 0.130 RESID 503 (P): ----- 0.055 -0.760 0.826 0.480 ----- RESID 504 (E): 1.817 0.256 0.265 -0.551 0.466 -0.035 RESID 505 (D): -0.882 -0.044 -1.134 -0.569 -0.943 0.230 RESID 506 (E): 2.840 -0.172 -0.068 0.092 0.024 -0.411 RESID 507 (E): -0.566 -0.293 -0.898 0.139 0.364 -0.284 RESID 508 (K): 0.694 0.035 -0.137 0.718 0.407 -0.341 RESID 509 (N): -1.595 -0.004 -0.081 -0.315 -1.109 0.399 RESID 510 (Y): 0.442 -0.316 -0.100 0.498 -0.930 -0.193 RESID 511 (W): -1.069 0.132 0.008 -1.481 -0.829 -0.751 RESID 512 (N): 1.031 0.042 -0.889 -0.332 -0.652 0.099 RESID 513 (Y): 0.298 -0.025 -0.755 -0.249 -0.636 -0.358 RESID 514 (I): 1.209 0.106 0.209 -1.685 0.040 -0.741 RESID 515 (K): -1.042 -0.170 0.016 0.191 -0.044 -0.044 RESID 516 (F): -3.003 -0.049 -0.751 -1.066 -1.102 -0.659 RESID 517 (K): 3.465 -0.187 -1.404 -1.768 -0.860 -0.811 RESID 518 (K): 3.117 -0.050 -0.419 0.178 -1.153 0.089 DATA CS_STAT_INFO N RMS: 2.927 ppm Count: 117 Average Difference: -0.073 +/- 2.939 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 123 Average Difference: 0.026 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 1.272 ppm Count: 122 Average Difference: 0.001 +/- 1.277 ppm DATA CS_STAT_INFO CA RMS: 1.251 ppm Count: 123 Average Difference: -0.102 +/- 1.252 ppm DATA CS_STAT_INFO CB RMS: 1.450 ppm Count: 119 Average Difference: 0.297 +/- 1.425 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 117 Average Difference: 0.044 +/- 0.580 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 369 (V): N 121.230 121.230 120.647 0.583 RESID 369 (V): HA 4.100 4.100 4.402 -0.302 RESID 369 (V): C 175.940 175.940 174.676 1.264 RESID 369 (V): CA 62.050 62.050 62.351 -0.301 RESID 369 (V): CB 32.770 32.770 33.076 -0.306 RESID 369 (V): H 8.090 8.090 8.008 0.082 RESID 370 (S): N 119.420 119.420 121.495 -2.075 RESID 370 (S): HA 4.410 4.410 4.770 -0.360 RESID 370 (S): C 174.320 174.320 175.054 -0.734 RESID 370 (S): CA 58.120 58.120 57.816 0.304 RESID 370 (S): CB 63.670 63.670 63.683 -0.013 RESID 370 (S): H 8.280 8.280 8.445 -0.166 RESID 371 (I): N 122.200 122.200 119.808 2.392 RESID 371 (I): HA 4.110 4.110 3.933 0.177 RESID 371 (I): C 175.560 175.560 175.276 0.284 RESID 371 (I): CA 61.090 61.090 62.377 -1.286 RESID 371 (I): CB 38.990 38.990 38.402 0.588 RESID 371 (I): H 8.080 8.080 8.459 -0.379 RESID 372 (D): N 124.040 124.040 119.567 4.473 RESID 372 (D): HA 4.550 4.550 4.726 -0.176 RESID 372 (D): C 175.960 175.960 174.606 1.354 RESID 372 (D): CA 54.390 54.390 53.232 1.158 RESID 372 (D): CB 41.190 41.190 42.344 -1.154 RESID 372 (D): H 8.250 8.250 7.760 0.490 RESID 373 (V): N 119.830 119.830 119.264 0.566 RESID 373 (V): HA 4.030 4.030 4.207 -0.177 RESID 373 (V): C 175.230 175.230 175.189 0.041 RESID 373 (V): CA 61.950 61.950 60.652 1.298 RESID 373 (V): CB 32.870 32.870 34.656 -1.786 RESID 373 (V): H 7.930 7.930 8.049 -0.119 RESID 374 (E): N 124.720 124.720 125.269 -0.549 RESID 374 (E): HA 4.120 4.120 4.808 -0.688 RESID 374 (E): C 175.510 175.510 175.622 -0.112 RESID 374 (E): CA 55.920 55.920 55.258 0.662 RESID 374 (E): CB 30.380 30.380 31.163 -0.783 RESID 374 (E): H 8.190 8.190 8.336 -0.146 RESID 375 (I): N 122.280 122.280 117.179 5.101 RESID 375 (I): HA 2.690 2.690 4.439 -1.749 RESID 375 (I): C 175.380 175.380 175.690 -0.310 RESID 375 (I): CA 61.380 61.380 60.458 0.922 RESID 375 (I): CB 38.320 38.320 38.989 -0.669 RESID 375 (I): H 7.850 7.850 8.132 -0.282 RESID 376 (K): N 125.620 125.620 121.013 4.607 RESID 376 (K): HA 4.250 4.250 4.586 -0.336 RESID 376 (K): C 175.520 175.520 176.844 -1.324 RESID 376 (K): CA 54.580 54.580 55.434 -0.854 RESID 376 (K): CB 33.640 33.640 33.369 0.271 RESID 376 (K): H 6.030 6.030 8.512 -2.482 RESID 377 (Q): N 122.160 122.160 120.461 1.699 RESID 377 (Q): HA 4.220 4.220 4.665 -0.445 RESID 377 (Q): C 176.290 176.290 177.172 -0.882 RESID 377 (Q): CA 56.500 56.500 57.344 -0.844 RESID 377 (Q): CB 30.100 30.100 29.382 0.718 RESID 377 (Q): H 8.370 8.370 8.503 -0.133 RESID 378 (N): N 117.500 117.500 119.170 -1.670 RESID 378 (N): HA 4.690 4.690 4.430 0.260 RESID 378 (N): C 173.390 173.390 177.227 -3.837 RESID 378 (N): CA 54.870 54.870 55.541 -0.671 RESID 378 (N): CB 37.650 37.650 37.896 -0.246 RESID 378 (N): H 9.420 9.420 8.463 0.957 RESID 379 (C): N 109.370 109.370 114.725 -5.355 RESID 379 (C): HA 4.620 4.620 4.172 0.448 RESID 379 (C): C 174.190 174.190 173.441 0.749 RESID 379 (C): CA 59.940 59.940 58.738 1.202 RESID 379 (C): CB 29.520 29.520 25.701 3.819 RESID 379 (C): H 8.360 8.360 8.176 0.184 RESID 380 (L): N 119.790 119.790 121.107 -1.317 RESID 380 (L): HA 5.800 5.800 5.470 0.330 RESID 380 (L): C 179.190 179.190 175.446 3.744 RESID 380 (L): CA 54.200 54.200 53.286 0.914 RESID 380 (L): CB 44.350 44.350 45.926 -1.576 RESID 380 (L): H 8.300 8.300 7.749 0.551 RESID 381 (I): N 111.700 111.700 117.008 -5.308 RESID 381 (I): HA 4.610 4.610 4.554 0.056 RESID 381 (I): C 172.220 172.220 173.027 -0.807 RESID 381 (I): CA 61.380 61.380 59.554 1.826 RESID 381 (I): CB 41.670 41.670 42.178 -0.508 RESID 381 (I): H 8.670 8.670 8.100 0.570 RESID 382 (K): N 122.500 122.500 122.067 0.433 RESID 382 (K): HA 5.410 5.410 4.821 0.589 RESID 382 (K): C 174.550 174.550 174.345 0.205 RESID 382 (K): CA 54.200 54.200 54.728 -0.528 RESID 382 (K): CB 37.460 37.460 36.517 0.943 RESID 382 (K): H 8.570 8.570 8.397 0.173 RESID 383 (I): N 126.610 126.610 124.752 1.858 RESID 383 (I): HA 4.740 4.740 5.076 -0.336 RESID 383 (I): C 175.430 175.430 173.676 1.754 RESID 383 (I): CA 60.130 60.130 59.369 0.761 RESID 383 (I): CB 40.330 40.330 41.999 -1.669 RESID 383 (I): H 9.150 9.150 8.347 0.803 RESID 384 (I): N 118.160 118.160 121.996 -3.836 RESID 384 (I): HA 5.250 5.250 4.836 0.414 RESID 384 (I): C 174.190 174.190 175.634 -1.444 RESID 384 (I): CA 59.940 59.940 58.724 1.216 RESID 384 (I): CB 41.380 41.380 41.107 0.273 RESID 384 (I): H 8.680 8.680 8.980 -0.300 RESID 385 (N): N 113.020 113.020 115.897 -2.877 RESID 385 (N): HA 4.300 4.300 4.397 -0.097 RESID 385 (N): C 175.050 175.050 173.891 1.159 RESID 385 (N): CA 54.200 54.200 54.289 -0.089 RESID 385 (N): CB 36.700 36.700 37.321 -0.621 RESID 385 (N): H 8.210 8.210 8.674 -0.464 RESID 386 (I): N 122.070 122.070 121.033 1.037 RESID 386 (I): HA 4.190 4.190 4.286 -0.096 RESID 386 (I): C 176.090 176.090 174.809 1.281 RESID 386 (I): CA 60.610 60.610 57.210 3.400 RESID 386 (I): CB 38.710 38.710 37.231 1.479 RESID 386 (I): H 9.080 9.080 7.523 1.557 RESID 387 (P): HA 4.240 4.240 4.378 -0.138 RESID 387 (P): C 177.890 177.890 176.197 1.693 RESID 387 (P): CA 63.040 63.040 62.650 0.390 RESID 387 (P): CB 31.800 31.800 32.394 -0.594 RESID 388 (Q): N 125.840 125.840 124.008 1.832 RESID 388 (Q): HA 4.170 4.170 3.961 0.209 RESID 388 (Q): C 176.820 176.820 178.074 -1.254 RESID 388 (Q): CA 57.640 57.640 57.504 0.136 RESID 388 (Q): CB 28.370 28.370 28.948 -0.578 RESID 388 (Q): H 8.820 8.820 8.473 0.347 RESID 389 (G): N 114.500 114.500 116.074 -1.574 RESID 389 (G): C 174.670 174.670 174.584 0.086 RESID 389 (G): CA 44.730 44.730 45.514 -0.784 RESID 389 (G): H 9.260 9.260 8.850 0.410 RESID 390 (T): N 117.920 117.920 118.527 -0.607 RESID 390 (T): HA 3.920 3.920 3.957 -0.037 RESID 390 (T): C 175.380 175.380 174.443 0.937 RESID 390 (T): CA 64.340 64.340 64.113 0.227 RESID 390 (T): CB 68.170 68.170 69.090 -0.920 RESID 390 (T): H 7.470 7.470 8.018 -0.548 RESID 391 (L): N 131.720 131.720 124.703 7.017 RESID 391 (L): HA 4.740 4.740 4.095 0.645 RESID 391 (L): C 179.070 179.070 178.609 0.461 RESID 391 (L): CA 54.390 54.390 51.560 2.830 RESID 391 (L): CB 42.440 42.440 42.209 0.231 RESID 391 (L): H 9.400 9.400 8.117 1.283 RESID 392 (K): N 125.440 125.440 121.344 4.096 RESID 392 (K): HA 3.480 3.480 3.940 -0.460 RESID 392 (K): C 178.260 178.260 177.879 0.381 RESID 392 (K): CA 61.180 61.180 59.365 1.815 RESID 392 (K): CB 31.820 31.820 31.767 0.053 RESID 392 (K): H 9.920 9.920 8.498 1.422 RESID 393 (A): N 117.000 117.000 122.587 -5.587 RESID 393 (A): HA 3.950 3.950 4.036 -0.086 RESID 393 (A): C 180.330 180.330 179.398 0.932 RESID 393 (A): CA 55.160 55.160 55.430 -0.270 RESID 393 (A): CB 18.620 18.620 18.360 0.260 RESID 393 (A): H 8.710 8.710 8.501 0.209 RESID 394 (E): N 115.330 115.330 117.755 -2.425 RESID 394 (E): HA 3.950 3.950 4.141 -0.191 RESID 394 (E): C 179.170 179.170 179.165 0.005 RESID 394 (E): CA 58.790 58.790 58.579 0.211 RESID 394 (E): CB 29.900 29.900 28.947 0.953 RESID 394 (E): H 7.400 7.400 7.759 -0.359 RESID 395 (V): N 121.910 121.910 119.721 2.189 RESID 395 (V): HA 3.260 3.260 3.688 -0.428 RESID 395 (V): C 177.000 177.000 178.154 -1.154 RESID 395 (V): CA 66.450 66.450 65.898 0.552 RESID 395 (V): CB 31.240 31.240 31.158 0.082 RESID 395 (V): H 7.160 7.160 7.219 -0.059 RESID 396 (V): N 117.390 117.390 120.405 -3.015 RESID 396 (V): HA 3.450 3.450 3.813 -0.363 RESID 396 (V): C 177.000 177.000 178.244 -1.244 RESID 396 (V): CA 66.830 66.830 66.891 -0.061 RESID 396 (V): CB 31.910 31.910 31.750 0.160 RESID 396 (V): H 8.130 8.130 8.471 -0.341 RESID 397 (L): N 118.760 118.760 120.700 -1.940 RESID 397 (L): HA 3.850 3.850 3.954 -0.104 RESID 397 (L): C 178.230 178.230 178.733 -0.503 RESID 397 (L): CA 58.410 58.410 58.079 0.331 RESID 397 (L): CB 42.050 42.050 40.849 1.202 RESID 397 (L): H 7.840 7.840 8.283 -0.443 RESID 398 (A): N 118.670 118.670 121.373 -2.703 RESID 398 (A): HA 4.110 4.110 4.171 -0.061 RESID 398 (A): C 179.970 179.970 179.524 0.446 RESID 398 (A): CA 54.780 54.780 54.837 -0.057 RESID 398 (A): CB 18.810 18.810 18.888 -0.078 RESID 398 (A): H 7.060 7.060 7.816 -0.756 RESID 399 (V): N 117.170 117.170 116.415 0.755 RESID 399 (V): HA 3.380 3.380 3.963 -0.583 RESID 399 (V): C 179.020 179.020 178.628 0.392 RESID 399 (V): CA 64.910 64.910 65.719 -0.809 RESID 399 (V): CB 31.440 31.440 31.792 -0.352 RESID 399 (V): H 7.620 7.620 7.584 0.036 RESID 400 (R): N 124.050 124.050 120.807 3.243 RESID 400 (R): HA 4.220 4.220 3.886 0.334 RESID 400 (R): C 178.560 178.560 177.994 0.566 RESID 400 (R): CA 59.370 59.370 58.267 1.103 RESID 400 (R): CB 29.810 29.810 28.772 1.038 RESID 400 (R): H 8.900 8.900 8.777 0.123 RESID 401 (H): N 116.670 116.670 119.201 -2.531 RESID 401 (H): HA 4.390 4.390 4.209 0.181 RESID 401 (H): C 176.570 176.570 176.812 -0.242 RESID 401 (H): CA 58.440 58.440 57.946 0.494 RESID 401 (H): CB 30.380 30.380 29.910 0.470 RESID 401 (H): H 7.310 7.310 7.941 -0.631 RESID 402 (L): N 115.950 115.950 120.186 -4.236 RESID 402 (L): HA 4.020 4.020 4.074 -0.054 RESID 402 (L): C 177.550 177.550 177.711 -0.161 RESID 402 (L): CA 56.500 56.500 56.937 -0.437 RESID 402 (L): CB 40.240 40.240 42.426 -2.186 RESID 402 (L): H 7.820 7.820 7.463 0.357 RESID 403 (G): N 101.040 101.040 101.886 -0.846 RESID 403 (G): C 173.610 173.610 173.194 0.416 RESID 403 (G): CA 45.590 45.590 45.151 0.439 RESID 403 (G): H 7.340 7.340 8.245 -0.905 RESID 404 (Y): N 119.000 119.000 118.767 0.233 RESID 404 (Y): HA 4.890 4.890 4.756 0.134 RESID 404 (Y): C 176.570 176.570 173.270 3.300 RESID 404 (Y): CA 57.070 57.070 57.477 -0.407 RESID 404 (Y): CB 41.190 41.190 41.993 -0.803 RESID 404 (Y): H 8.090 8.090 7.659 0.431 RESID 405 (E): N 124.770 124.770 121.408 3.362 RESID 405 (E): HA 4.190 4.190 4.319 -0.129 RESID 405 (E): C 175.610 175.610 174.516 1.094 RESID 405 (E): CA 57.170 57.170 55.386 1.784 RESID 405 (E): CB 30.100 30.100 30.369 -0.269 RESID 405 (E): H 9.620 9.620 9.121 0.499 RESID 406 (F): N 115.610 115.610 119.797 -4.187 RESID 406 (F): HA 5.060 5.060 4.584 0.476 RESID 406 (F): C 172.750 172.750 174.463 -1.713 RESID 406 (F): CA 55.920 55.920 54.852 1.069 RESID 406 (F): CB 40.620 40.620 40.139 0.481 RESID 406 (F): H 7.450 7.450 6.785 0.665 RESID 407 (Y): N 118.900 118.900 120.885 -1.985 RESID 407 (Y): HA 4.380 4.380 4.452 -0.072 RESID 407 (Y): C 174.700 174.700 175.995 -1.295 RESID 407 (Y): CA 56.500 56.500 58.896 -2.396 RESID 407 (Y): CB 40.810 40.810 37.088 3.722 RESID 407 (Y): H 8.730 8.730 8.055 0.675 RESID 408 (C): HA 5.350 5.350 4.902 0.448 RESID 408 (C): C 172.630 172.630 173.495 -0.865 RESID 408 (C): CA 56.430 56.430 57.071 -0.641 RESID 408 (C): CB 30.000 30.000 31.784 -1.784 RESID 409 (D): N 129.290 129.290 123.084 6.206 RESID 409 (D): HA 5.240 5.240 5.139 0.101 RESID 409 (D): C 173.840 173.840 174.649 -0.809 RESID 409 (D): CA 53.910 53.910 53.294 0.616 RESID 409 (D): CB 44.920 44.920 45.195 -0.275 RESID 409 (D): H 9.020 9.020 9.341 -0.321 RESID 410 (Y): N 122.830 122.830 120.678 2.152 RESID 410 (Y): HA 4.800 4.800 4.703 0.097 RESID 410 (Y): C 172.800 172.800 174.017 -1.217 RESID 410 (Y): CA 57.170 57.170 56.895 0.275 RESID 410 (Y): CB 42.630 42.630 39.573 3.057 RESID 410 (Y): H 8.500 8.500 8.602 -0.102 RESID 411 (I): N 128.910 128.910 120.760 8.150 RESID 411 (I): HA 3.860 3.860 4.141 -0.281 RESID 411 (I): C 173.280 173.280 173.878 -0.598 RESID 411 (I): CA 60.510 60.510 59.321 1.189 RESID 411 (I): CB 37.270 37.270 41.744 -4.474 RESID 411 (I): H 7.880 7.880 7.859 0.021 RESID 412 (D): N 125.340 125.340 124.906 0.434 RESID 412 (D): HA 4.490 4.490 4.611 -0.121 RESID 412 (D): C 176.670 176.670 175.670 1.000 RESID 412 (D): CA 52.670 52.670 53.522 -0.852 RESID 412 (D): CB 42.240 42.240 42.021 0.219 RESID 412 (D): H 7.770 7.770 8.180 -0.410 RESID 413 (E): N 119.050 119.050 122.127 -3.077 RESID 413 (E): HA 4.180 4.180 4.263 -0.083 RESID 413 (E): C 176.590 176.590 176.343 0.247 RESID 413 (E): CA 57.360 57.360 56.706 0.654 RESID 413 (E): CB 30.000 30.000 30.182 -0.182 RESID 413 (E): H 8.430 8.430 8.481 -0.051 RESID 414 (N): N 118.870 118.870 121.290 -2.420 RESID 414 (N): HA 4.710 4.710 4.453 0.257 RESID 414 (N): C 176.010 176.010 176.477 -0.467 RESID 414 (N): CA 53.820 53.820 54.980 -1.160 RESID 414 (N): CB 39.090 39.090 38.737 0.353 RESID 414 (N): H 8.540 8.540 8.514 0.026 RESID 415 (S): N 116.160 116.160 116.335 -0.175 RESID 415 (S): HA 4.380 4.380 4.288 0.092 RESID 415 (S): C 174.540 174.540 173.772 0.768 RESID 415 (S): CA 59.370 59.370 58.938 0.432 RESID 415 (S): CB 63.580 63.580 61.697 1.883 RESID 415 (S): H 8.100 8.100 8.099 0.001 RESID 416 (N): N 120.250 120.250 124.527 -4.277 RESID 416 (N): HA 4.460 4.460 4.722 -0.262 RESID 416 (N): C 179.190 179.190 175.063 4.127 RESID 416 (N): CA 53.530 53.530 51.960 1.570 RESID 416 (N): CB 38.510 38.510 37.914 0.596 RESID 416 (N): H 8.290 8.290 8.549 -0.259 RESID 417 (Q): N 119.880 119.880 120.746 -0.866 RESID 417 (Q): C 176.110 176.110 175.218 0.892 RESID 417 (Q): CA 55.920 55.920 55.941 -0.021 RESID 417 (Q): CB 29.240 29.240 26.939 2.301 RESID 417 (Q): H 8.120 8.120 8.262 -0.142 RESID 418 (I): N 120.870 120.870 123.002 -2.132 RESID 418 (I): C 176.090 176.090 175.821 0.269 RESID 418 (I): CA 61.660 61.660 61.451 0.209 RESID 418 (I): CB 38.510 38.510 39.423 -0.913 RESID 418 (I): H 7.990 7.990 8.086 -0.096 RESID 419 (N): N 122.310 122.310 122.983 -0.673 RESID 419 (N): HA 4.700 4.700 4.713 -0.013 RESID 419 (N): C 175.480 175.480 174.444 1.036 RESID 419 (N): CA 53.150 53.150 54.099 -0.949 RESID 419 (N): CB 38.710 38.710 39.881 -1.171 RESID 419 (N): H 8.420 8.420 8.098 0.322 RESID 444 (L): N 121.140 121.140 119.454 1.686 RESID 444 (L): HA 4.260 4.260 4.578 -0.318 RESID 444 (L): C 177.220 177.220 175.804 1.416 RESID 444 (L): CA 55.540 55.540 55.288 0.252 RESID 444 (L): CB 42.150 42.150 41.536 0.614 RESID 444 (L): H 7.910 7.910 8.238 -0.328 RESID 445 (I): N 120.760 120.760 124.551 -3.791 RESID 445 (I): HA 4.110 4.110 4.230 -0.120 RESID 445 (I): C 176.160 176.160 173.482 2.678 RESID 445 (I): CA 61.180 61.180 60.687 0.493 RESID 445 (I): CB 38.420 38.420 41.358 -2.938 RESID 445 (I): H 7.910 7.910 8.318 -0.408 RESID 446 (Q): N 123.860 123.860 125.089 -1.229 RESID 446 (Q): HA 4.270 4.270 4.192 0.078 RESID 446 (Q): C 175.830 175.830 174.361 1.469 RESID 446 (Q): CA 55.830 55.830 55.081 0.750 RESID 446 (Q): CB 29.330 29.330 29.296 0.034 RESID 446 (Q): H 8.310 8.310 8.243 0.067 RESID 447 (Q): N 121.390 121.390 123.448 -2.058 RESID 447 (Q): HA 4.220 4.220 4.398 -0.178 RESID 447 (Q): C 175.620 175.620 177.183 -1.563 RESID 447 (Q): CA 56.110 56.110 55.458 0.652 RESID 447 (Q): CB 29.620 29.620 29.675 -0.055 RESID 447 (Q): H 8.370 8.370 8.315 0.055 RESID 448 (D): N 120.410 120.410 122.181 -1.771 RESID 448 (D): HA 4.490 4.490 4.419 0.071 RESID 448 (D): C 175.910 175.910 176.881 -0.971 RESID 448 (D): CA 54.390 54.390 56.661 -2.271 RESID 448 (D): CB 41.100 41.100 40.895 0.205 RESID 448 (D): H 8.250 8.250 8.772 -0.522 RESID 449 (Q): N 118.730 118.730 117.861 0.869 RESID 449 (Q): HA 4.140 4.140 4.377 -0.237 RESID 449 (Q): C 175.300 175.300 174.359 0.941 RESID 449 (Q): CA 55.910 55.910 55.098 0.812 RESID 449 (Q): CB 29.000 29.000 29.404 -0.404 RESID 449 (Q): H 8.180 8.180 8.267 -0.087 RESID 450 (H): N 120.250 120.250 121.867 -1.617 RESID 450 (H): HA 4.060 4.060 4.749 -0.689 RESID 450 (H): C 172.940 172.940 173.296 -0.356 RESID 450 (H): CA 54.030 54.030 54.245 -0.215 RESID 450 (H): CB 29.590 29.590 30.738 -1.148 RESID 450 (H): H 7.990 7.990 7.922 0.068 RESID 451 (P): HA 4.380 4.380 4.342 0.038 RESID 451 (P): C 176.340 176.340 175.216 1.124 RESID 451 (P): CA 63.250 63.250 62.495 0.756 RESID 451 (P): CB 32.190 32.190 33.267 -1.077 RESID 452 (Q): N 120.050 120.050 121.513 -1.463 RESID 452 (Q): HA 4.560 4.560 4.154 0.406 RESID 452 (Q): C 177.270 177.270 177.463 -0.193 RESID 452 (Q): CA 54.330 54.330 54.348 -0.018 RESID 452 (Q): CB 30.580 30.580 29.327 1.253 RESID 452 (Q): H 8.830 8.830 8.024 0.806 RESID 453 (L): N 123.880 123.880 120.433 3.447 RESID 453 (L): HA 3.460 3.460 4.031 -0.571 RESID 453 (L): C 178.170 178.170 178.538 -0.368 RESID 453 (L): CA 57.400 57.400 58.265 -0.865 RESID 453 (L): CB 40.780 40.780 41.069 -0.289 RESID 453 (L): H 8.570 8.570 8.487 0.083 RESID 454 (N): N 113.340 113.340 117.041 -3.701 RESID 454 (N): HA 4.490 4.490 4.620 -0.130 RESID 454 (N): C 175.180 175.180 174.980 0.200 RESID 454 (N): CA 54.530 54.530 54.089 0.441 RESID 454 (N): CB 37.310 37.310 37.157 0.153 RESID 454 (N): H 8.250 8.250 8.312 -0.062 RESID 455 (D): N 116.700 116.700 119.861 -3.161 RESID 455 (D): HA 4.500 4.500 4.442 0.058 RESID 455 (D): C 176.370 176.370 177.103 -0.733 RESID 455 (D): CA 55.820 55.820 56.065 -0.245 RESID 455 (D): CB 41.070 41.070 41.031 0.039 RESID 455 (D): H 7.540 7.540 8.062 -0.522 RESID 456 (L): N 118.870 118.870 120.763 -1.893 RESID 456 (L): HA 4.290 4.290 4.353 -0.063 RESID 456 (L): C 176.110 176.110 176.357 -0.247 RESID 456 (L): CA 55.720 55.720 54.051 1.669 RESID 456 (L): CB 43.550 43.550 41.240 2.309 RESID 456 (L): H 7.540 7.540 8.044 -0.504 RESID 457 (L): N 119.550 119.550 120.264 -0.714 RESID 457 (L): HA 4.470 4.470 4.309 0.161 RESID 457 (L): C 175.030 175.030 176.903 -1.873 RESID 457 (L): CA 53.140 53.140 54.627 -1.487 RESID 457 (L): CB 44.540 44.540 42.902 1.638 RESID 457 (L): H 7.770 7.770 7.258 0.512 RESID 458 (K): N 119.380 119.380 120.592 -1.212 RESID 458 (K): HA 4.350 4.350 4.367 -0.017 RESID 458 (K): C 175.560 175.560 175.521 0.039 RESID 458 (K): CA 53.240 53.240 56.102 -2.862 RESID 458 (K): CB 33.850 33.850 33.448 0.402 RESID 458 (K): H 7.330 7.330 8.399 -1.069 RESID 459 (E): N 118.410 118.410 121.237 -2.827 RESID 459 (E): HA 3.930 3.930 4.398 -0.468 RESID 459 (E): C 178.260 178.260 175.518 2.742 RESID 459 (E): CA 57.790 57.790 57.412 0.378 RESID 459 (E): CB 29.400 29.400 29.692 -0.291 RESID 459 (E): H 8.240 8.240 8.787 -0.547 RESID 460 (G): N 112.360 112.360 110.312 2.048 RESID 460 (G): C 173.170 173.170 172.582 0.588 RESID 460 (G): CA 46.320 46.320 45.533 0.786 RESID 460 (G): H 9.010 9.010 8.704 0.306 RESID 461 (Q): N 114.220 114.220 116.475 -2.255 RESID 461 (Q): HA 5.720 5.720 4.660 1.060 RESID 461 (Q): C 174.610 174.610 173.585 1.025 RESID 461 (Q): CA 53.140 53.140 54.529 -1.389 RESID 461 (Q): CB 31.570 31.570 31.967 -0.397 RESID 461 (Q): H 7.480 7.480 7.703 -0.223 RESID 462 (A): N 121.530 121.530 121.755 -0.225 RESID 462 (A): HA 5.500 5.500 4.798 0.702 RESID 462 (A): C 175.350 175.350 175.035 0.315 RESID 462 (A): CA 50.180 50.180 50.764 -0.584 RESID 462 (A): CB 23.760 23.760 22.368 1.392 RESID 462 (A): H 9.290 9.290 8.680 0.610 RESID 463 (M): N 121.620 121.620 120.661 0.959 RESID 463 (M): HA 5.030 5.030 5.250 -0.220 RESID 463 (M): C 174.100 174.100 174.462 -0.362 RESID 463 (M): CA 53.640 53.640 52.862 0.778 RESID 463 (M): CB 35.530 35.530 36.603 -1.073 RESID 463 (M): H 8.930 8.930 9.158 -0.228 RESID 464 (I): N 128.440 128.440 123.868 4.572 RESID 464 (I): HA 4.730 4.730 4.485 0.245 RESID 464 (I): C 173.160 173.160 172.389 0.771 RESID 464 (I): CA 57.300 57.300 59.393 -2.093 RESID 464 (I): CB 36.520 36.520 41.352 -4.832 RESID 464 (I): H 8.950 8.950 8.232 0.718 RESID 465 (R): N 125.870 125.870 129.040 -3.170 RESID 465 (R): HA 5.040 5.040 5.403 -0.363 RESID 465 (R): C 175.820 175.820 174.876 0.944 RESID 465 (R): CA 54.030 54.030 53.736 0.294 RESID 465 (R): CB 34.340 34.340 34.064 0.276 RESID 465 (R): H 8.650 8.650 8.978 -0.328 RESID 466 (F): N 125.750 125.750 123.383 2.367 RESID 466 (F): HA 4.810 4.810 4.770 0.040 RESID 466 (F): C 175.730 175.730 176.444 -0.714 RESID 466 (F): CA 58.780 58.780 57.011 1.770 RESID 466 (F): CB 39.880 39.880 40.533 -0.653 RESID 466 (F): H 9.030 9.030 9.118 -0.088 RESID 467 (Q): N 117.830 117.830 119.435 -1.605 RESID 467 (Q): HA 4.160 4.160 4.184 -0.024 RESID 467 (Q): C 176.420 176.420 175.554 0.866 RESID 467 (Q): CA 58.560 58.560 57.547 1.013 RESID 467 (Q): CB 29.850 29.850 29.153 0.697 RESID 467 (Q): H 10.380 10.380 8.956 1.424 RESID 468 (N): N 107.540 107.540 114.004 -6.464 RESID 468 (N): HA 4.720 4.720 4.887 -0.167 RESID 468 (N): C 175.230 175.230 174.830 0.400 RESID 468 (N): CA 52.650 52.650 52.642 0.008 RESID 468 (N): CB 39.880 39.880 40.938 -1.058 RESID 468 (N): H 7.640 7.640 7.692 -0.052 RESID 469 (S): N 115.180 115.180 119.620 -4.440 RESID 469 (S): HA 4.420 4.420 4.272 0.148 RESID 469 (S): C 176.800 176.800 175.902 0.898 RESID 469 (S): CA 60.070 60.070 62.031 -1.961 RESID 469 (S): CB 63.240 63.240 63.270 -0.030 RESID 469 (S): H 8.950 8.950 8.822 0.128 RESID 470 (D): N 123.980 123.980 121.097 2.883 RESID 470 (D): HA 4.360 4.360 4.205 0.155 RESID 470 (D): C 178.580 178.580 178.200 0.380 RESID 470 (D): CA 57.400 57.400 56.978 0.422 RESID 470 (D): CB 40.180 40.180 39.180 1.000 RESID 470 (D): H 8.100 8.100 8.221 -0.121 RESID 471 (E): N 118.670 118.670 120.354 -1.684 RESID 471 (E): HA 3.350 3.350 3.483 -0.133 RESID 471 (E): C 176.700 176.700 178.246 -1.546 RESID 471 (E): CA 59.540 59.540 59.193 0.347 RESID 471 (E): CB 28.190 28.190 28.697 -0.507 RESID 471 (E): H 8.060 8.060 8.136 -0.076 RESID 472 (Q): N 119.700 119.700 118.724 0.976 RESID 472 (Q): HA 4.470 4.470 2.344 2.126 RESID 472 (Q): C 177.220 177.220 177.825 -0.605 RESID 472 (Q): CA 60.470 60.470 57.938 2.532 RESID 472 (Q): CB 27.220 27.220 27.538 -0.318 RESID 472 (Q): H 7.290 7.290 7.378 -0.088 RESID 473 (R): N 117.140 117.140 119.070 -1.930 RESID 473 (R): HA 3.680 3.680 3.863 -0.183 RESID 473 (R): C 180.000 180.000 178.542 1.458 RESID 473 (R): CA 59.480 59.480 58.966 0.514 RESID 473 (R): CB 29.790 29.790 29.716 0.074 RESID 473 (R): H 7.530 7.530 7.690 -0.160 RESID 474 (L): N 120.880 120.880 120.237 0.643 RESID 474 (L): HA 3.850 3.850 4.011 -0.161 RESID 474 (L): C 179.900 179.900 179.907 -0.007 RESID 474 (L): CA 57.500 57.500 58.516 -1.016 RESID 474 (L): CB 40.780 40.780 41.929 -1.149 RESID 474 (L): H 7.610 7.610 8.273 -0.663 RESID 475 (A): N 123.820 123.820 120.768 3.052 RESID 475 (A): HA 3.830 3.830 4.247 -0.417 RESID 475 (A): C 179.610 179.610 179.309 0.301 RESID 475 (A): CA 55.820 55.820 55.094 0.726 RESID 475 (A): CB 18.610 18.610 18.318 0.292 RESID 475 (A): H 8.100 8.100 8.100 -0.000 RESID 476 (I): N 115.850 115.850 120.757 -4.907 RESID 476 (I): HA 3.510 3.510 3.612 -0.102 RESID 476 (I): C 177.940 177.940 177.205 0.735 RESID 476 (I): CA 64.420 64.420 65.346 -0.925 RESID 476 (I): CB 37.010 37.010 38.076 -1.066 RESID 476 (I): H 7.800 7.800 8.061 -0.261 RESID 477 (Q): N 118.010 118.010 119.255 -1.245 RESID 477 (Q): HA 3.880 3.880 3.837 0.043 RESID 477 (Q): C 178.710 178.710 178.496 0.214 RESID 477 (Q): CA 58.880 58.880 59.327 -0.447 RESID 477 (Q): CB 28.310 28.310 28.474 -0.164 RESID 477 (Q): H 7.740 7.740 8.439 -0.699 RESID 478 (K): N 118.840 118.840 119.983 -1.143 RESID 478 (K): HA 3.850 3.850 4.133 -0.283 RESID 478 (K): C 177.450 177.450 179.011 -1.561 RESID 478 (K): CA 58.390 58.390 58.181 0.209 RESID 478 (K): CB 32.270 32.270 32.217 0.053 RESID 478 (K): H 7.770 7.770 7.574 0.196 RESID 479 (L): N 116.700 116.700 119.108 -2.408 RESID 479 (L): HA 4.460 4.460 3.992 0.468 RESID 479 (L): C 175.930 175.930 179.336 -3.406 RESID 479 (L): CA 58.590 58.590 57.767 0.823 RESID 479 (L): CB 39.390 39.390 41.906 -2.516 RESID 479 (L): H 7.440 7.440 7.903 -0.463 RESID 480 (L): C 173.840 173.840 177.853 -4.013 RESID 480 (L): CA 61.390 61.390 57.371 4.019 RESID 480 (L): CB 38.440 38.440 42.309 -3.869 RESID 481 (N): N 122.370 122.370 113.766 8.604 RESID 481 (N): C 177.050 177.050 174.447 2.603 RESID 481 (N): CA 53.190 53.190 55.780 -2.590 RESID 481 (N): CB 38.700 38.700 38.035 0.665 RESID 481 (N): H 8.470 8.470 8.094 0.376 RESID 485 (N): HA 4.670 4.670 4.436 0.234 RESID 485 (N): CA 53.440 53.440 53.473 -0.033 RESID 485 (N): CB 38.640 38.640 38.547 0.093 RESID 486 (K): N 120.240 120.240 122.789 -2.549 RESID 486 (K): HA 4.260 4.260 4.281 -0.021 RESID 486 (K): C 176.130 176.130 176.814 -0.684 RESID 486 (K): CA 56.120 56.120 55.434 0.685 RESID 486 (K): CB 29.270 29.270 33.449 -4.179 RESID 486 (K): H 8.170 8.170 8.054 0.116 RESID 487 (L): N 121.280 121.280 122.073 -0.793 RESID 487 (L): HA 4.050 4.050 4.240 -0.190 RESID 487 (L): C 176.060 176.060 175.704 0.356 RESID 487 (L): CA 61.460 61.460 56.299 5.161 RESID 487 (L): CB 38.500 38.500 41.827 -3.326 RESID 487 (L): H 8.040 8.040 8.464 -0.424 RESID 488 (Q): N 123.190 123.190 120.886 2.304 RESID 488 (Q): HA 5.170 5.170 4.671 0.499 RESID 488 (Q): C 172.170 172.170 174.261 -2.091 RESID 488 (Q): CA 54.070 54.070 54.639 -0.569 RESID 488 (Q): CB 33.270 33.270 32.587 0.682 RESID 488 (Q): H 8.110 8.110 8.202 -0.092 RESID 489 (I): N 116.500 116.500 120.873 -4.373 RESID 489 (I): HA 4.470 4.470 4.498 -0.028 RESID 489 (I): C 171.910 171.910 173.488 -1.578 RESID 489 (I): CA 59.580 59.580 59.544 0.036 RESID 489 (I): CB 42.660 42.660 42.972 -0.312 RESID 489 (I): H 8.620 8.620 8.571 0.049 RESID 490 (E): N 128.900 128.900 128.876 0.024 RESID 490 (E): HA 4.900 4.900 5.145 -0.245 RESID 490 (E): C 175.760 175.760 175.481 0.279 RESID 490 (E): CA 55.220 55.220 55.120 0.100 RESID 490 (E): CB 30.780 30.780 30.747 0.033 RESID 490 (E): H 8.470 8.470 8.503 -0.033 RESID 491 (I): N 126.060 126.060 122.105 3.955 RESID 491 (I): HA 4.010 4.010 4.541 -0.531 RESID 491 (I): C 174.900 174.900 175.757 -0.857 RESID 491 (I): CA 60.960 60.960 59.799 1.161 RESID 491 (I): CB 40.680 40.680 40.714 -0.034 RESID 491 (I): H 8.800 8.800 8.988 -0.188 RESID 492 (R): N 126.620 126.620 128.340 -1.720 RESID 492 (R): HA 3.740 3.740 4.010 -0.270 RESID 492 (R): C 176.470 176.470 175.896 0.574 RESID 492 (R): CA 57.100 57.100 56.930 0.170 RESID 492 (R): CB 29.100 29.100 28.445 0.655 RESID 492 (R): H 9.060 9.060 9.240 -0.180 RESID 493 (G): N 103.390 103.390 104.642 -1.252 RESID 493 (G): C 173.460 173.460 173.696 -0.236 RESID 493 (G): CA 45.620 45.620 45.123 0.497 RESID 493 (G): H 8.620 8.620 8.717 -0.097 RESID 494 (Q): N 120.430 120.430 118.076 2.354 RESID 494 (Q): HA 4.580 4.580 4.631 -0.051 RESID 494 (Q): C 174.240 174.240 174.356 -0.116 RESID 494 (Q): CA 53.390 53.390 54.036 -0.646 RESID 494 (Q): CB 31.020 31.020 32.201 -1.181 RESID 494 (Q): H 7.890 7.890 7.782 0.108 RESID 495 (I): N 124.090 124.090 122.049 2.041 RESID 495 (I): HA 3.940 3.940 4.008 -0.068 RESID 495 (I): C 176.390 176.390 176.069 0.321 RESID 495 (I): CA 61.260 61.260 61.793 -0.533 RESID 495 (I): CB 36.420 36.420 37.823 -1.403 RESID 495 (I): H 8.620 8.620 8.336 0.284 RESID 496 (C): N 129.840 129.840 126.925 2.915 RESID 496 (C): HA 4.580 4.580 4.670 -0.090 RESID 496 (C): C 173.630 173.630 173.314 0.316 RESID 496 (C): CA 58.170 58.170 57.092 1.078 RESID 496 (C): CB 28.580 28.580 32.052 -3.472 RESID 496 (C): H 9.150 9.150 9.078 0.072 RESID 497 (D): N 122.830 122.830 121.800 1.030 RESID 497 (D): HA 4.770 4.770 4.893 -0.123 RESID 497 (D): C 173.690 173.690 174.468 -0.778 RESID 497 (D): CA 55.620 55.620 54.502 1.119 RESID 497 (D): CB 42.460 42.460 43.495 -1.035 RESID 497 (D): H 7.520 7.520 8.328 -0.808 RESID 498 (V): N 118.890 118.890 123.468 -4.578 RESID 498 (V): HA 4.680 4.680 4.712 -0.032 RESID 498 (V): C 174.020 174.020 174.117 -0.097 RESID 498 (V): CA 60.520 60.520 59.442 1.078 RESID 498 (V): CB 33.660 33.660 35.058 -1.398 RESID 498 (V): H 7.550 7.550 7.846 -0.296 RESID 499 (I): N 127.760 127.760 127.976 -0.216 RESID 499 (I): HA 4.300 4.300 4.439 -0.139 RESID 499 (I): C 175.520 175.520 175.682 -0.162 RESID 499 (I): CA 59.640 59.640 59.970 -0.330 RESID 499 (I): CB 39.230 39.230 39.777 -0.547 RESID 499 (I): H 9.460 9.460 9.163 0.297 RESID 500 (S): N 119.210 119.210 120.693 -1.483 RESID 500 (S): HA 4.570 4.570 4.415 0.155 RESID 500 (S): C 173.560 173.560 173.683 -0.123 RESID 500 (S): CA 58.390 58.390 58.621 -0.231 RESID 500 (S): CB 64.520 64.520 63.193 1.327 RESID 500 (S): H 8.700 8.700 8.825 -0.125 RESID 501 (T): N 117.710 117.710 115.223 2.487 RESID 501 (T): HA 4.470 4.470 4.465 0.005 RESID 501 (T): C 173.060 173.060 173.065 -0.005 RESID 501 (T): CA 60.270 60.270 61.625 -1.355 RESID 501 (T): CB 69.370 69.370 70.930 -1.560 RESID 501 (T): H 7.330 7.330 7.556 -0.226 RESID 502 (I): N 127.790 127.790 126.119 1.671 RESID 502 (I): HA 4.300 4.300 4.424 -0.124 RESID 502 (I): C 173.920 173.920 174.226 -0.306 RESID 502 (I): CA 56.710 56.710 57.243 -0.533 RESID 502 (I): CB 37.410 37.410 40.042 -2.632 RESID 502 (I): H 8.460 8.460 8.481 -0.021 RESID 503 (P): HA 4.540 4.540 4.549 -0.009 RESID 503 (P): C 177.110 177.110 177.719 -0.609 RESID 503 (P): CA 63.140 63.140 62.192 0.948 RESID 503 (P): CB 33.060 33.060 32.630 0.430 RESID 504 (E): N 123.010 123.010 121.612 1.398 RESID 504 (E): HA 4.090 4.090 3.826 0.264 RESID 504 (E): C 178.540 178.540 178.292 0.248 RESID 504 (E): CA 60.270 60.270 60.628 -0.358 RESID 504 (E): CB 29.990 29.990 29.434 0.556 RESID 504 (E): H 8.820 8.820 8.862 -0.042 RESID 505 (D): N 117.450 117.450 118.296 -0.846 RESID 505 (D): HA 4.310 4.310 4.343 -0.033 RESID 505 (D): C 177.890 177.890 179.019 -1.129 RESID 505 (D): CA 57.100 57.100 57.759 -0.659 RESID 505 (D): CB 39.390 39.390 40.313 -0.923 RESID 505 (D): H 8.920 8.920 8.697 0.223 RESID 506 (E): N 121.960 121.960 119.026 2.934 RESID 506 (E): HA 4.040 4.040 4.204 -0.164 RESID 506 (E): C 178.590 178.590 178.605 -0.015 RESID 506 (E): CA 59.080 59.080 58.925 0.155 RESID 506 (E): CB 29.690 29.690 29.687 0.003 RESID 506 (E): H 7.140 7.140 7.538 -0.398 RESID 507 (E): N 120.960 120.960 121.523 -0.563 RESID 507 (E): HA 3.770 3.770 4.055 -0.285 RESID 507 (E): C 177.900 177.900 178.761 -0.861 RESID 507 (E): CA 60.370 60.370 60.201 0.169 RESID 507 (E): CB 29.990 29.990 29.561 0.429 RESID 507 (E): H 8.480 8.480 8.762 -0.282 RESID 508 (K): N 118.640 118.640 118.035 0.605 RESID 508 (K): HA 4.080 4.080 4.023 0.057 RESID 508 (K): C 179.300 179.300 179.424 -0.124 RESID 508 (K): CA 60.170 60.170 59.470 0.700 RESID 508 (K): CB 32.170 32.170 31.708 0.462 RESID 508 (K): H 8.300 8.300 8.602 -0.302 RESID 509 (N): N 117.400 117.400 118.963 -1.563 RESID 509 (N): HA 4.530 4.530 4.522 0.008 RESID 509 (N): C 177.830 177.830 177.856 -0.026 RESID 509 (N): CA 55.820 55.820 56.119 -0.299 RESID 509 (N): CB 37.810 37.810 38.905 -1.095 RESID 509 (N): H 8.100 8.100 7.662 0.438 RESID 510 (Y): N 122.870 122.870 122.168 0.702 RESID 510 (Y): HA 4.080 4.080 4.264 -0.184 RESID 510 (Y): C 177.060 177.060 177.452 -0.392 RESID 510 (Y): CA 62.250 62.250 62.111 0.139 RESID 510 (Y): CB 37.610 37.610 38.520 -0.910 RESID 510 (Y): H 8.530 8.530 8.643 -0.113 RESID 511 (W): N 118.790 118.790 119.840 -1.050 RESID 511 (W): HA 4.130 4.130 4.034 0.096 RESID 511 (W): C 178.810 178.810 178.861 -0.051 RESID 511 (W): CA 60.960 60.960 62.612 -1.653 RESID 511 (W): CB 28.760 28.760 29.464 -0.704 RESID 511 (W): H 8.400 8.400 9.166 -0.766 RESID 512 (N): N 118.220 118.220 117.050 1.170 RESID 512 (N): HA 4.510 4.510 4.439 0.071 RESID 512 (N): C 176.820 176.820 177.739 -0.919 RESID 512 (N): CA 56.040 56.040 56.709 -0.669 RESID 512 (N): CB 38.300 38.300 38.778 -0.478 RESID 512 (N): H 8.200 8.200 8.124 0.076 RESID 513 (Y): N 121.380 121.380 121.646 -0.266 RESID 513 (Y): HA 4.120 4.120 4.121 -0.001 RESID 513 (Y): C 177.060 177.060 177.777 -0.717 RESID 513 (Y): CA 60.800 60.800 61.525 -0.725 RESID 513 (Y): CB 37.610 37.610 38.336 -0.726 RESID 513 (Y): H 7.740 7.740 8.124 -0.384 RESID 514 (I): N 116.890 116.890 115.415 1.475 RESID 514 (I): HA 3.140 3.140 3.178 -0.038 RESID 514 (I): C 178.210 178.210 177.734 0.476 RESID 514 (I): CA 62.740 62.740 64.529 -1.789 RESID 514 (I): CB 36.580 36.580 36.524 0.056 RESID 514 (I): H 7.750 7.750 8.685 -0.935 RESID 515 (K): N 118.990 118.990 119.743 -0.753 RESID 515 (K): HA 3.830 3.830 3.941 -0.111 RESID 515 (K): C 177.480 177.480 178.312 -0.832 RESID 515 (K): CA 58.380 58.380 58.767 -0.387 RESID 515 (K): CB 32.270 32.270 32.323 -0.053 RESID 515 (K): H 7.720 7.720 8.004 -0.284 RESID 516 (F): N 116.320 116.320 119.893 -3.573 RESID 516 (F): HA 4.410 4.410 4.399 0.011 RESID 516 (F): C 175.710 175.710 176.613 -0.903 RESID 516 (F): CA 58.450 58.450 60.341 -1.891 RESID 516 (F): CB 39.290 39.290 40.218 -0.928 RESID 516 (F): H 7.370 7.370 7.912 -0.542 RESID 517 (K): N 121.590 121.590 117.977 3.613 RESID 517 (K): HA 3.990 3.990 4.074 -0.084 RESID 517 (K): C 176.030 176.030 177.426 -1.396 RESID 517 (K): CA 56.410 56.410 58.243 -1.833 RESID 517 (K): CB 32.120 32.120 32.756 -0.636 RESID 517 (K): H 7.470 7.470 8.285 -0.815 RESID 518 (K): N 122.980 122.980 119.641 3.339 RESID 518 (K): HA 4.160 4.160 4.198 -0.038 RESID 518 (K): C 175.510 175.510 175.935 -0.425 RESID 518 (K): CA 56.210 56.210 55.870 0.340 RESID 518 (K): CB 32.760 32.760 33.937 -1.177 RESID 518 (K): H 8.160 8.160 8.009 0.151 N HA C CA CB H RESID 370 (S): -2.075 -0.360 -0.734 0.304 -0.013 -0.166 RESID 371 (I): 2.392 0.177 0.284 -1.286 0.588 -0.379 RESID 372 (D): 4.473 -0.176 1.354 1.158 -1.154 0.490 RESID 373 (V): 0.566 -0.177 0.041 1.298 -1.786 -0.119 RESID 374 (E): -0.549 -0.688 -0.112 0.662 -0.783 -0.146 RESID 375 (I): 5.101 -1.749 -0.310 0.922 -0.669 -0.282 RESID 376 (K): 4.607 -0.336 -1.324 -0.854 0.271 -2.482 RESID 377 (Q): 1.699 -0.445 -0.882 -0.844 0.718 -0.133 RESID 378 (N): -1.670 0.260 -3.837 -0.671 -0.246 0.957 RESID 379 (C): -5.355 0.448 0.749 1.202 3.819 0.184 RESID 380 (L): -1.317 0.330 3.744 0.914 -1.576 0.551 RESID 381 (I): -5.308 0.056 -0.807 1.826 -0.508 0.570 RESID 382 (K): 0.433 0.589 0.205 -0.528 0.943 0.173 RESID 383 (I): 1.858 -0.336 1.754 0.761 -1.669 0.803 RESID 384 (I): -3.836 0.414 -1.444 1.216 0.273 -0.300 RESID 385 (N): -2.877 -0.097 1.159 -0.089 -0.621 -0.464 RESID 386 (I): 1.037 -0.096 1.281 3.400 1.479 1.557 RESID 387 (P): ----- -0.138 1.693 0.390 -0.594 ----- RESID 388 (Q): 1.832 0.209 -1.254 0.136 -0.578 0.347 RESID 389 (G): -1.574 ----- 0.086 -0.784 ----- 0.410 RESID 390 (T): -0.607 -0.037 0.937 0.227 -0.920 -0.548 RESID 391 (L): 7.017 0.645 0.461 2.830 0.231 1.283 RESID 392 (K): 4.096 -0.460 0.381 1.815 0.053 1.422 RESID 393 (A): -5.587 -0.086 0.932 -0.270 0.260 0.209 RESID 394 (E): -2.425 -0.191 0.005 0.211 0.953 -0.359 RESID 395 (V): 2.189 -0.428 -1.154 0.552 0.082 -0.059 RESID 396 (V): -3.015 -0.363 -1.244 -0.061 0.160 -0.341 RESID 397 (L): -1.940 -0.104 -0.503 0.331 1.202 -0.443 RESID 398 (A): -2.703 -0.061 0.446 -0.057 -0.078 -0.756 RESID 399 (V): 0.755 -0.583 0.392 -0.809 -0.352 0.036 RESID 400 (R): 3.243 0.334 0.566 1.103 1.038 0.123 RESID 401 (H): -2.531 0.181 -0.242 0.494 0.470 -0.631 RESID 402 (L): -4.236 -0.054 -0.161 -0.437 -2.186 0.357 RESID 403 (G): -0.846 ----- 0.416 0.439 ----- -0.905 RESID 404 (Y): 0.233 0.134 3.300 -0.407 -0.803 0.431 RESID 405 (E): 3.362 -0.129 1.094 1.784 -0.269 0.499 RESID 406 (F): -4.187 0.476 -1.713 1.069 0.481 0.665 RESID 407 (Y): -1.985 -0.072 -1.295 -2.396 3.722 0.675 RESID 408 (C): ----- 0.448 -0.865 -0.641 -1.784 ----- RESID 409 (D): 6.206 0.101 -0.809 0.616 -0.275 -0.321 RESID 410 (Y): 2.152 0.097 -1.217 0.275 3.057 -0.102 RESID 411 (I): 8.150 -0.281 -0.598 1.189 -4.474 0.021 RESID 412 (D): 0.434 -0.121 1.000 -0.852 0.219 -0.410 RESID 413 (E): -3.077 -0.083 0.247 0.654 -0.182 -0.051 RESID 414 (N): -2.420 0.257 -0.467 -1.160 0.353 0.026 RESID 415 (S): -0.175 0.092 0.768 0.432 1.883 0.001 RESID 416 (N): -4.277 -0.262 4.127 1.570 0.596 -0.259 RESID 417 (Q): -0.866 ----- 0.892 -0.021 2.301 -0.142 RESID 418 (I): -2.132 ----- 0.269 0.209 -0.913 -0.096 RESID 419 (N): -0.673 -0.013 1.036 -0.949 -1.171 0.322 RESID 444 (L): 1.686 -0.318 1.416 0.252 0.614 -0.328 RESID 445 (I): -3.791 -0.120 2.678 0.493 -2.938 -0.408 RESID 446 (Q): -1.229 0.078 1.469 0.750 0.034 0.067 RESID 447 (Q): -2.058 -0.178 -1.563 0.652 -0.055 0.055 RESID 448 (D): -1.771 0.071 -0.971 -2.271 0.205 -0.522 RESID 449 (Q): 0.869 -0.237 0.941 0.812 -0.404 -0.087 RESID 450 (H): -1.617 -0.689 -0.356 -0.215 -1.148 0.068 RESID 451 (P): ----- 0.038 1.124 0.756 -1.077 ----- RESID 452 (Q): -1.463 0.406 -0.193 -0.018 1.253 0.806 RESID 453 (L): 3.447 -0.571 -0.368 -0.865 -0.289 0.083 RESID 454 (N): -3.701 -0.130 0.200 0.441 0.153 -0.062 RESID 455 (D): -3.161 0.058 -0.733 -0.245 0.039 -0.522 RESID 456 (L): -1.893 -0.063 -0.247 1.669 2.309 -0.504 RESID 457 (L): -0.714 0.161 -1.873 -1.487 1.638 0.512 RESID 458 (K): -1.212 -0.017 0.039 -2.862 0.402 -1.069 RESID 459 (E): -2.827 -0.468 2.742 0.378 -0.291 -0.547 RESID 460 (G): 2.048 ----- 0.588 0.786 ----- 0.306 RESID 461 (Q): -2.255 1.060 1.025 -1.389 -0.397 -0.223 RESID 462 (A): -0.225 0.702 0.315 -0.584 1.392 0.610 RESID 463 (M): 0.959 -0.220 -0.362 0.778 -1.073 -0.228 RESID 464 (I): 4.572 0.245 0.771 -2.093 -4.832 0.718 RESID 465 (R): -3.170 -0.363 0.944 0.294 0.276 -0.328 RESID 466 (F): 2.367 0.040 -0.714 1.770 -0.653 -0.088 RESID 467 (Q): -1.605 -0.024 0.866 1.013 0.697 1.424 RESID 468 (N): -6.464 -0.167 0.400 0.008 -1.058 -0.052 RESID 469 (S): -4.440 0.148 0.898 -1.961 -0.030 0.128 RESID 470 (D): 2.883 0.155 0.380 0.422 1.000 -0.121 RESID 471 (E): -1.684 -0.133 -1.546 0.347 -0.507 -0.076 RESID 472 (Q): 0.976 2.126 -0.605 2.532 -0.318 -0.088 RESID 473 (R): -1.930 -0.183 1.458 0.514 0.074 -0.160 RESID 474 (L): 0.643 -0.161 -0.007 -1.016 -1.149 -0.663 RESID 475 (A): 3.052 -0.417 0.301 0.726 0.292 -0.000 RESID 476 (I): -4.907 -0.102 0.735 -0.925 -1.066 -0.261 RESID 477 (Q): -1.245 0.043 0.214 -0.447 -0.164 -0.699 RESID 478 (K): -1.143 -0.283 -1.561 0.209 0.053 0.196 RESID 479 (L): -2.408 0.468 -3.406 0.823 -2.516 -0.463 RESID 480 (L): ----- ----- -4.013 4.019 -3.869 ----- RESID 481 (N): 8.604 ----- 2.603 -2.590 0.665 0.376 RESID 485 (N): ----- 0.234 ----- -0.033 0.093 ----- RESID 486 (K): -2.549 -0.021 -0.684 0.685 -4.179 0.116 RESID 487 (L): -0.793 -0.190 0.356 5.161 -3.326 -0.424 RESID 488 (Q): 2.304 0.499 -2.091 -0.569 0.682 -0.092 RESID 489 (I): -4.373 -0.028 -1.578 0.036 -0.312 0.049 RESID 490 (E): 0.024 -0.245 0.279 0.100 0.033 -0.033 RESID 491 (I): 3.955 -0.531 -0.857 1.161 -0.034 -0.188 RESID 492 (R): -1.720 -0.270 0.574 0.170 0.655 -0.180 RESID 493 (G): -1.252 ----- -0.236 0.497 ----- -0.097 RESID 494 (Q): 2.354 -0.051 -0.116 -0.646 -1.181 0.108 RESID 495 (I): 2.041 -0.068 0.321 -0.533 -1.403 0.284 RESID 496 (C): 2.915 -0.090 0.316 1.078 -3.472 0.072 RESID 497 (D): 1.030 -0.123 -0.778 1.119 -1.035 -0.808 RESID 498 (V): -4.578 -0.032 -0.097 1.078 -1.398 -0.296 RESID 499 (I): -0.216 -0.139 -0.162 -0.330 -0.547 0.297 RESID 500 (S): -1.483 0.155 -0.123 -0.231 1.327 -0.125 RESID 501 (T): 2.487 0.005 -0.005 -1.355 -1.560 -0.226 RESID 502 (I): 1.671 -0.124 -0.306 -0.533 -2.632 -0.021 RESID 503 (P): ----- -0.009 -0.609 0.948 0.430 ----- RESID 504 (E): 1.398 0.264 0.248 -0.358 0.556 -0.042 RESID 505 (D): -0.846 -0.033 -1.129 -0.659 -0.923 0.223 RESID 506 (E): 2.934 -0.164 -0.015 0.155 0.003 -0.398 RESID 507 (E): -0.563 -0.285 -0.861 0.169 0.429 -0.282 RESID 508 (K): 0.605 0.057 -0.124 0.700 0.462 -0.302 RESID 509 (N): -1.563 0.008 -0.026 -0.299 -1.095 0.438 RESID 510 (Y): 0.702 -0.184 -0.392 0.139 -0.910 -0.113 RESID 511 (W): -1.050 0.096 -0.051 -1.653 -0.704 -0.766 RESID 512 (N): 1.170 0.071 -0.919 -0.669 -0.478 0.076 RESID 513 (Y): -0.266 -0.001 -0.717 -0.725 -0.726 -0.384 RESID 514 (I): 1.475 -0.038 0.476 -1.789 0.056 -0.935 RESID 515 (K): -0.753 -0.111 -0.832 -0.387 -0.053 -0.284 RESID 516 (F): -3.573 0.011 -0.903 -1.891 -0.928 -0.542 RESID 517 (K): 3.613 -0.084 -1.396 -1.833 -0.636 -0.815 RESID 518 (K): 3.339 -0.038 -0.425 0.340 -1.177 0.151 DATA CS_STAT_INFO N RMS: 2.934 ppm Count: 117 Average Difference: 0.190 +/- 2.940 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 123 Average Difference: 0.020 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 1.250 ppm Count: 122 Average Difference: -0.005 +/- 1.255 ppm DATA CS_STAT_INFO CA RMS: 1.224 ppm Count: 123 Average Difference: -0.139 +/- 1.221 ppm DATA CS_STAT_INFO CB RMS: 1.428 ppm Count: 119 Average Difference: 0.298 +/- 1.403 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 117 Average Difference: 0.046 +/- 0.530 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 369 (V): N 121.230 121.230 120.909 0.321 RESID 369 (V): HA 4.100 4.100 4.518 -0.418 RESID 369 (V): C 175.940 175.940 174.228 1.712 RESID 369 (V): CA 62.050 62.050 61.506 0.544 RESID 369 (V): CB 32.770 32.770 33.860 -1.090 RESID 369 (V): H 8.090 8.090 7.951 0.139 RESID 370 (S): N 119.420 119.420 119.584 -0.164 RESID 370 (S): HA 4.410 4.410 4.960 -0.550 RESID 370 (S): C 174.320 174.320 174.418 -0.098 RESID 370 (S): CA 58.120 58.120 57.725 0.395 RESID 370 (S): CB 63.670 63.670 64.653 -0.983 RESID 370 (S): H 8.280 8.280 8.385 -0.105 RESID 371 (I): N 122.200 122.200 120.737 1.463 RESID 371 (I): HA 4.110 4.110 4.034 0.076 RESID 371 (I): C 175.560 175.560 175.778 -0.218 RESID 371 (I): CA 61.090 61.090 62.027 -0.937 RESID 371 (I): CB 38.990 38.990 38.362 0.628 RESID 371 (I): H 8.080 8.080 8.523 -0.443 RESID 372 (D): N 124.040 124.040 120.160 3.880 RESID 372 (D): HA 4.550 4.550 4.851 -0.301 RESID 372 (D): C 175.960 175.960 174.451 1.509 RESID 372 (D): CA 54.390 54.390 53.329 1.061 RESID 372 (D): CB 41.190 41.190 41.974 -0.784 RESID 372 (D): H 8.250 8.250 8.030 0.220 RESID 373 (V): N 119.830 119.830 118.937 0.893 RESID 373 (V): HA 4.030 4.030 4.302 -0.272 RESID 373 (V): C 175.230 175.230 174.148 1.082 RESID 373 (V): CA 61.950 61.950 61.652 0.298 RESID 373 (V): CB 32.870 32.870 33.504 -0.634 RESID 373 (V): H 7.930 7.930 8.286 -0.356 RESID 374 (E): N 124.720 124.720 125.414 -0.694 RESID 374 (E): HA 4.120 4.120 4.512 -0.392 RESID 374 (E): C 175.510 175.510 175.211 0.299 RESID 374 (E): CA 55.920 55.920 55.555 0.365 RESID 374 (E): CB 30.380 30.380 31.681 -1.301 RESID 374 (E): H 8.190 8.190 8.244 -0.054 RESID 375 (I): N 122.280 122.280 118.595 3.685 RESID 375 (I): HA 2.690 2.690 4.347 -1.657 RESID 375 (I): C 175.380 175.380 175.940 -0.560 RESID 375 (I): CA 61.380 61.380 59.586 1.794 RESID 375 (I): CB 38.320 38.320 38.316 0.004 RESID 375 (I): H 7.850 7.850 8.203 -0.353 RESID 376 (K): N 125.620 125.620 122.174 3.446 RESID 376 (K): HA 4.250 4.250 4.456 -0.206 RESID 376 (K): C 175.520 175.520 176.856 -1.336 RESID 376 (K): CA 54.580 54.580 55.619 -1.039 RESID 376 (K): CB 33.640 33.640 33.242 0.398 RESID 376 (K): H 6.030 6.030 8.441 -2.411 RESID 377 (Q): N 122.160 122.160 120.247 1.913 RESID 377 (Q): HA 4.220 4.220 4.370 -0.150 RESID 377 (Q): C 176.290 176.290 177.081 -0.791 RESID 377 (Q): CA 56.500 56.500 57.441 -0.941 RESID 377 (Q): CB 30.100 30.100 29.376 0.724 RESID 377 (Q): H 8.370 8.370 8.376 -0.006 RESID 378 (N): N 117.500 117.500 118.916 -1.416 RESID 378 (N): HA 4.690 4.690 4.476 0.214 RESID 378 (N): C 173.390 173.390 177.094 -3.704 RESID 378 (N): CA 54.870 54.870 55.554 -0.684 RESID 378 (N): CB 37.650 37.650 38.103 -0.453 RESID 378 (N): H 9.420 9.420 8.680 0.740 RESID 379 (C): N 109.370 109.370 115.417 -6.047 RESID 379 (C): HA 4.620 4.620 4.202 0.418 RESID 379 (C): C 174.190 174.190 173.586 0.604 RESID 379 (C): CA 59.940 59.940 59.206 0.734 RESID 379 (C): CB 29.520 29.520 25.856 3.664 RESID 379 (C): H 8.360 8.360 8.294 0.066 RESID 380 (L): N 119.790 119.790 120.436 -0.646 RESID 380 (L): HA 5.800 5.800 5.416 0.384 RESID 380 (L): C 179.190 179.190 175.531 3.659 RESID 380 (L): CA 54.200 54.200 53.371 0.829 RESID 380 (L): CB 44.350 44.350 45.818 -1.468 RESID 380 (L): H 8.300 8.300 7.609 0.691 RESID 381 (I): N 111.700 111.700 116.897 -5.197 RESID 381 (I): HA 4.610 4.610 4.586 0.024 RESID 381 (I): C 172.220 172.220 172.949 -0.729 RESID 381 (I): CA 61.380 61.380 59.674 1.706 RESID 381 (I): CB 41.670 41.670 42.154 -0.484 RESID 381 (I): H 8.670 8.670 8.083 0.587 RESID 382 (K): N 122.500 122.500 122.842 -0.342 RESID 382 (K): HA 5.410 5.410 4.857 0.553 RESID 382 (K): C 174.550 174.550 174.180 0.370 RESID 382 (K): CA 54.200 54.200 54.544 -0.343 RESID 382 (K): CB 37.460 37.460 36.673 0.787 RESID 382 (K): H 8.570 8.570 8.427 0.143 RESID 383 (I): N 126.610 126.610 124.573 2.037 RESID 383 (I): HA 4.740 4.740 4.946 -0.206 RESID 383 (I): C 175.430 175.430 173.514 1.916 RESID 383 (I): CA 60.130 60.130 59.674 0.456 RESID 383 (I): CB 40.330 40.330 41.884 -1.554 RESID 383 (I): H 9.150 9.150 8.324 0.826 RESID 384 (I): N 118.160 118.160 121.983 -3.823 RESID 384 (I): HA 5.250 5.250 5.186 0.064 RESID 384 (I): C 174.190 174.190 175.594 -1.404 RESID 384 (I): CA 59.940 59.940 58.624 1.315 RESID 384 (I): CB 41.380 41.380 41.241 0.139 RESID 384 (I): H 8.680 8.680 8.824 -0.144 RESID 385 (N): N 113.020 113.020 115.787 -2.767 RESID 385 (N): HA 4.300 4.300 4.435 -0.135 RESID 385 (N): C 175.050 175.050 173.813 1.237 RESID 385 (N): CA 54.200 54.200 54.083 0.117 RESID 385 (N): CB 36.700 36.700 37.161 -0.461 RESID 385 (N): H 8.210 8.210 8.425 -0.215 RESID 386 (I): N 122.070 122.070 121.068 1.002 RESID 386 (I): HA 4.190 4.190 4.194 -0.004 RESID 386 (I): C 176.090 176.090 174.501 1.589 RESID 386 (I): CA 60.610 60.610 57.153 3.457 RESID 386 (I): CB 38.710 38.710 37.289 1.421 RESID 386 (I): H 9.080 9.080 7.661 1.419 RESID 387 (P): HA 4.240 4.240 4.424 -0.184 RESID 387 (P): C 177.890 177.890 176.140 1.750 RESID 387 (P): CA 63.040 63.040 62.459 0.582 RESID 387 (P): CB 31.800 31.800 32.392 -0.592 RESID 388 (Q): N 125.840 125.840 124.629 1.211 RESID 388 (Q): HA 4.170 4.170 4.031 0.139 RESID 388 (Q): C 176.820 176.820 178.056 -1.236 RESID 388 (Q): CA 57.640 57.640 57.467 0.173 RESID 388 (Q): CB 28.370 28.370 29.240 -0.870 RESID 388 (Q): H 8.820 8.820 8.222 0.598 RESID 389 (G): N 114.500 114.500 115.365 -0.865 RESID 389 (G): C 174.670 174.670 174.685 -0.015 RESID 389 (G): CA 44.730 44.730 45.648 -0.918 RESID 389 (G): H 9.260 9.260 8.807 0.453 RESID 390 (T): N 117.920 117.920 119.083 -1.163 RESID 390 (T): HA 3.920 3.920 3.989 -0.069 RESID 390 (T): C 175.380 175.380 174.282 1.098 RESID 390 (T): CA 64.340 64.340 64.259 0.081 RESID 390 (T): CB 68.170 68.170 69.151 -0.981 RESID 390 (T): H 7.470 7.470 7.974 -0.504 RESID 391 (L): N 131.720 131.720 125.170 6.550 RESID 391 (L): HA 4.740 4.740 4.584 0.156 RESID 391 (L): C 179.070 179.070 178.475 0.595 RESID 391 (L): CA 54.390 54.390 52.852 1.538 RESID 391 (L): CB 42.440 42.440 42.430 0.010 RESID 391 (L): H 9.400 9.400 7.894 1.506 RESID 392 (K): N 125.440 125.440 121.494 3.946 RESID 392 (K): HA 3.480 3.480 4.024 -0.544 RESID 392 (K): C 178.260 178.260 178.067 0.193 RESID 392 (K): CA 61.180 61.180 59.575 1.605 RESID 392 (K): CB 31.820 31.820 31.896 -0.076 RESID 392 (K): H 9.920 9.920 9.064 0.856 RESID 393 (A): N 117.000 117.000 122.628 -5.628 RESID 393 (A): HA 3.950 3.950 4.064 -0.114 RESID 393 (A): C 180.330 180.330 179.445 0.885 RESID 393 (A): CA 55.160 55.160 55.433 -0.273 RESID 393 (A): CB 18.620 18.620 18.401 0.220 RESID 393 (A): H 8.710 8.710 8.591 0.119 RESID 394 (E): N 115.330 115.330 117.849 -2.519 RESID 394 (E): HA 3.950 3.950 4.137 -0.187 RESID 394 (E): C 179.170 179.170 179.142 0.028 RESID 394 (E): CA 58.790 58.790 58.655 0.135 RESID 394 (E): CB 29.900 29.900 28.893 1.007 RESID 394 (E): H 7.400 7.400 7.805 -0.405 RESID 395 (V): N 121.910 121.910 119.895 2.015 RESID 395 (V): HA 3.260 3.260 3.657 -0.397 RESID 395 (V): C 177.000 177.000 178.187 -1.187 RESID 395 (V): CA 66.450 66.450 66.044 0.406 RESID 395 (V): CB 31.240 31.240 31.194 0.046 RESID 395 (V): H 7.160 7.160 7.221 -0.061 RESID 396 (V): N 117.390 117.390 120.084 -2.694 RESID 396 (V): HA 3.450 3.450 3.822 -0.372 RESID 396 (V): C 177.000 177.000 178.362 -1.362 RESID 396 (V): CA 66.830 66.830 66.977 -0.147 RESID 396 (V): CB 31.910 31.910 31.790 0.121 RESID 396 (V): H 8.130 8.130 8.332 -0.202 RESID 397 (L): N 118.760 118.760 120.898 -2.138 RESID 397 (L): HA 3.850 3.850 3.979 -0.129 RESID 397 (L): C 178.230 178.230 178.442 -0.212 RESID 397 (L): CA 58.410 58.410 58.438 -0.028 RESID 397 (L): CB 42.050 42.050 41.438 0.612 RESID 397 (L): H 7.840 7.840 8.380 -0.540 RESID 398 (A): N 118.670 118.670 120.756 -2.086 RESID 398 (A): HA 4.110 4.110 4.089 0.021 RESID 398 (A): C 179.970 179.970 179.507 0.463 RESID 398 (A): CA 54.780 54.780 54.990 -0.210 RESID 398 (A): CB 18.810 18.810 18.671 0.139 RESID 398 (A): H 7.060 7.060 7.894 -0.834 RESID 399 (V): N 117.170 117.170 116.340 0.830 RESID 399 (V): HA 3.380 3.380 4.047 -0.667 RESID 399 (V): C 179.020 179.020 178.667 0.353 RESID 399 (V): CA 64.910 64.910 65.557 -0.647 RESID 399 (V): CB 31.440 31.440 31.298 0.142 RESID 399 (V): H 7.620 7.620 7.588 0.032 RESID 400 (R): N 124.050 124.050 121.659 2.391 RESID 400 (R): HA 4.220 4.220 3.974 0.246 RESID 400 (R): C 178.560 178.560 178.329 0.231 RESID 400 (R): CA 59.370 59.370 58.725 0.645 RESID 400 (R): CB 29.810 29.810 29.146 0.664 RESID 400 (R): H 8.900 8.900 8.809 0.091 RESID 401 (H): N 116.670 116.670 118.881 -2.211 RESID 401 (H): HA 4.390 4.390 4.236 0.154 RESID 401 (H): C 176.570 176.570 176.902 -0.332 RESID 401 (H): CA 58.440 58.440 58.876 -0.436 RESID 401 (H): CB 30.380 30.380 29.700 0.680 RESID 401 (H): H 7.310 7.310 8.036 -0.726 RESID 402 (L): N 115.950 115.950 119.715 -3.765 RESID 402 (L): HA 4.020 4.020 4.282 -0.262 RESID 402 (L): C 177.550 177.550 177.970 -0.420 RESID 402 (L): CA 56.500 56.500 57.127 -0.627 RESID 402 (L): CB 40.240 40.240 42.484 -2.244 RESID 402 (L): H 7.820 7.820 7.503 0.317 RESID 403 (G): N 101.040 101.040 101.871 -0.831 RESID 403 (G): C 173.610 173.610 173.323 0.287 RESID 403 (G): CA 45.590 45.590 45.219 0.370 RESID 403 (G): H 7.340 7.340 8.311 -0.971 RESID 404 (Y): N 119.000 119.000 119.034 -0.034 RESID 404 (Y): HA 4.890 4.890 4.746 0.144 RESID 404 (Y): C 176.570 176.570 173.616 2.954 RESID 404 (Y): CA 57.070 57.070 57.346 -0.276 RESID 404 (Y): CB 41.190 41.190 42.682 -1.492 RESID 404 (Y): H 8.090 8.090 7.730 0.360 RESID 405 (E): N 124.770 124.770 121.317 3.453 RESID 405 (E): HA 4.190 4.190 4.298 -0.108 RESID 405 (E): C 175.610 175.610 174.411 1.199 RESID 405 (E): CA 57.170 57.170 55.311 1.859 RESID 405 (E): CB 30.100 30.100 29.738 0.362 RESID 405 (E): H 9.620 9.620 8.693 0.927 RESID 406 (F): N 115.610 115.610 119.854 -4.244 RESID 406 (F): HA 5.060 5.060 4.590 0.470 RESID 406 (F): C 172.750 172.750 174.288 -1.538 RESID 406 (F): CA 55.920 55.920 55.081 0.839 RESID 406 (F): CB 40.620 40.620 40.078 0.542 RESID 406 (F): H 7.450 7.450 6.999 0.451 RESID 407 (Y): N 118.900 118.900 121.146 -2.246 RESID 407 (Y): HA 4.380 4.380 4.529 -0.149 RESID 407 (Y): C 174.700 174.700 175.641 -0.941 RESID 407 (Y): CA 56.500 56.500 57.502 -1.002 RESID 407 (Y): CB 40.810 40.810 36.593 4.217 RESID 407 (Y): H 8.730 8.730 7.602 1.128 RESID 408 (C): HA 5.350 5.350 5.193 0.157 RESID 408 (C): C 172.630 172.630 174.163 -1.533 RESID 408 (C): CA 56.430 56.430 56.326 0.104 RESID 408 (C): CB 30.000 30.000 31.121 -1.121 RESID 409 (D): N 129.290 129.290 122.525 6.765 RESID 409 (D): HA 5.240 5.240 4.999 0.241 RESID 409 (D): C 173.840 173.840 174.256 -0.416 RESID 409 (D): CA 53.910 53.910 53.376 0.534 RESID 409 (D): CB 44.920 44.920 44.844 0.076 RESID 409 (D): H 9.020 9.020 9.328 -0.308 RESID 410 (Y): N 122.830 122.830 125.062 -2.232 RESID 410 (Y): HA 4.800 4.800 4.738 0.062 RESID 410 (Y): C 172.800 172.800 173.916 -1.116 RESID 410 (Y): CA 57.170 57.170 57.667 -0.497 RESID 410 (Y): CB 42.630 42.630 39.720 2.910 RESID 410 (Y): H 8.500 8.500 8.605 -0.105 RESID 411 (I): N 128.910 128.910 128.090 0.820 RESID 411 (I): HA 3.860 3.860 3.918 -0.058 RESID 411 (I): C 173.280 173.280 174.432 -1.152 RESID 411 (I): CA 60.510 60.510 60.320 0.190 RESID 411 (I): CB 37.270 37.270 42.128 -4.858 RESID 411 (I): H 7.880 7.880 7.992 -0.112 RESID 412 (D): N 125.340 125.340 124.829 0.511 RESID 412 (D): HA 4.490 4.490 4.623 -0.133 RESID 412 (D): C 176.670 176.670 175.460 1.210 RESID 412 (D): CA 52.670 52.670 53.061 -0.391 RESID 412 (D): CB 42.240 42.240 41.229 1.011 RESID 412 (D): H 7.770 7.770 8.127 -0.357 RESID 413 (E): N 119.050 119.050 121.074 -2.024 RESID 413 (E): HA 4.180 4.180 4.128 0.052 RESID 413 (E): C 176.590 176.590 176.799 -0.209 RESID 413 (E): CA 57.360 57.360 56.600 0.760 RESID 413 (E): CB 30.000 30.000 28.937 1.063 RESID 413 (E): H 8.430 8.430 8.576 -0.146 RESID 414 (N): N 118.870 118.870 124.245 -5.375 RESID 414 (N): HA 4.710 4.710 4.423 0.287 RESID 414 (N): C 176.010 176.010 176.208 -0.198 RESID 414 (N): CA 53.820 53.820 55.849 -2.029 RESID 414 (N): CB 39.090 39.090 38.431 0.659 RESID 414 (N): H 8.540 8.540 8.607 -0.067 RESID 415 (S): N 116.160 116.160 114.821 1.339 RESID 415 (S): HA 4.380 4.380 4.208 0.172 RESID 415 (S): C 174.540 174.540 173.906 0.634 RESID 415 (S): CA 59.370 59.370 60.037 -0.667 RESID 415 (S): CB 63.580 63.580 63.211 0.369 RESID 415 (S): H 8.100 8.100 8.046 0.054 RESID 416 (N): N 120.250 120.250 121.740 -1.490 RESID 416 (N): HA 4.460 4.460 4.577 -0.117 RESID 416 (N): C 179.190 179.190 174.371 4.819 RESID 416 (N): CA 53.530 53.530 53.671 -0.141 RESID 416 (N): CB 38.510 38.510 38.073 0.437 RESID 416 (N): H 8.290 8.290 8.321 -0.031 RESID 417 (Q): N 119.880 119.880 121.258 -1.378 RESID 417 (Q): C 176.110 176.110 174.829 1.281 RESID 417 (Q): CA 55.920 55.920 54.140 1.780 RESID 417 (Q): CB 29.240 29.240 28.604 0.636 RESID 417 (Q): H 8.120 8.120 8.069 0.051 RESID 418 (I): N 120.870 120.870 123.055 -2.185 RESID 418 (I): C 176.090 176.090 175.224 0.866 RESID 418 (I): CA 61.660 61.660 61.346 0.314 RESID 418 (I): CB 38.510 38.510 39.330 -0.820 RESID 418 (I): H 7.990 7.990 7.788 0.202 RESID 419 (N): N 122.310 122.310 125.382 -3.072 RESID 419 (N): HA 4.700 4.700 4.739 -0.039 RESID 419 (N): C 175.480 175.480 174.519 0.961 RESID 419 (N): CA 53.150 53.150 53.067 0.083 RESID 419 (N): CB 38.710 38.710 39.354 -0.644 RESID 419 (N): H 8.420 8.420 8.480 -0.060 RESID 444 (L): N 121.140 121.140 120.605 0.535 RESID 444 (L): HA 4.260 4.260 4.690 -0.430 RESID 444 (L): C 177.220 177.220 176.111 1.109 RESID 444 (L): CA 55.540 55.540 54.804 0.736 RESID 444 (L): CB 42.150 42.150 41.672 0.478 RESID 444 (L): H 7.910 7.910 7.981 -0.071 RESID 445 (I): N 120.760 120.760 123.331 -2.571 RESID 445 (I): HA 4.110 4.110 4.330 -0.220 RESID 445 (I): C 176.160 176.160 174.383 1.777 RESID 445 (I): CA 61.180 61.180 60.913 0.267 RESID 445 (I): CB 38.420 38.420 41.260 -2.840 RESID 445 (I): H 7.910 7.910 8.388 -0.478 RESID 446 (Q): N 123.860 123.860 126.024 -2.164 RESID 446 (Q): HA 4.270 4.270 4.360 -0.090 RESID 446 (Q): C 175.830 175.830 174.539 1.291 RESID 446 (Q): CA 55.830 55.830 55.460 0.370 RESID 446 (Q): CB 29.330 29.330 29.695 -0.365 RESID 446 (Q): H 8.310 8.310 8.296 0.014 RESID 447 (Q): N 121.390 121.390 122.705 -1.315 RESID 447 (Q): HA 4.220 4.220 4.349 -0.129 RESID 447 (Q): C 175.620 175.620 176.764 -1.144 RESID 447 (Q): CA 56.110 56.110 56.152 -0.042 RESID 447 (Q): CB 29.620 29.620 30.037 -0.417 RESID 447 (Q): H 8.370 8.370 8.134 0.236 RESID 448 (D): N 120.410 120.410 124.718 -4.308 RESID 448 (D): HA 4.490 4.490 4.394 0.096 RESID 448 (D): C 175.910 175.910 177.402 -1.492 RESID 448 (D): CA 54.390 54.390 57.135 -2.744 RESID 448 (D): CB 41.100 41.100 41.077 0.023 RESID 448 (D): H 8.250 8.250 8.900 -0.650 RESID 449 (Q): N 118.730 118.730 117.512 1.218 RESID 449 (Q): HA 4.140 4.140 4.419 -0.279 RESID 449 (Q): C 175.300 175.300 175.063 0.237 RESID 449 (Q): CA 55.910 55.910 54.453 1.456 RESID 449 (Q): CB 29.000 29.000 28.322 0.678 RESID 449 (Q): H 8.180 8.180 8.223 -0.043 RESID 450 (H): N 120.250 120.250 119.213 1.037 RESID 450 (H): HA 4.060 4.060 4.680 -0.620 RESID 450 (H): C 172.940 172.940 173.683 -0.743 RESID 450 (H): CA 54.030 54.030 53.783 0.246 RESID 450 (H): CB 29.590 29.590 29.642 -0.052 RESID 450 (H): H 7.990 7.990 7.753 0.237 RESID 451 (P): HA 4.380 4.380 4.394 -0.014 RESID 451 (P): C 176.340 176.340 175.377 0.963 RESID 451 (P): CA 63.250 63.250 62.831 0.419 RESID 451 (P): CB 32.190 32.190 32.949 -0.759 RESID 452 (Q): N 120.050 120.050 120.189 -0.139 RESID 452 (Q): HA 4.560 4.560 4.327 0.233 RESID 452 (Q): C 177.270 177.270 175.692 1.578 RESID 452 (Q): CA 54.330 54.330 54.239 0.091 RESID 452 (Q): CB 30.580 30.580 30.315 0.265 RESID 452 (Q): H 8.830 8.830 8.134 0.696 RESID 453 (L): N 123.880 123.880 119.246 4.634 RESID 453 (L): HA 3.460 3.460 4.466 -1.006 RESID 453 (L): C 178.170 178.170 176.661 1.509 RESID 453 (L): CA 57.400 57.400 54.166 3.234 RESID 453 (L): CB 40.780 40.780 39.205 1.575 RESID 453 (L): H 8.570 8.570 8.507 0.063 RESID 454 (N): N 113.340 113.340 121.509 -8.169 RESID 454 (N): HA 4.490 4.490 4.511 -0.021 RESID 454 (N): C 175.180 175.180 175.531 -0.351 RESID 454 (N): CA 54.530 54.530 54.701 -0.171 RESID 454 (N): CB 37.310 37.310 39.246 -1.936 RESID 454 (N): H 8.250 8.250 8.898 -0.648 RESID 455 (D): N 116.700 116.700 119.196 -2.496 RESID 455 (D): HA 4.500 4.500 4.648 -0.148 RESID 455 (D): C 176.370 176.370 176.173 0.197 RESID 455 (D): CA 55.820 55.820 53.934 1.886 RESID 455 (D): CB 41.070 41.070 42.341 -1.271 RESID 455 (D): H 7.540 7.540 8.413 -0.873 RESID 456 (L): N 118.870 118.870 116.222 2.648 RESID 456 (L): HA 4.290 4.290 4.702 -0.412 RESID 456 (L): C 176.110 176.110 175.921 0.189 RESID 456 (L): CA 55.720 55.720 54.328 1.392 RESID 456 (L): CB 43.550 43.550 42.691 0.859 RESID 456 (L): H 7.540 7.540 8.120 -0.580 RESID 457 (L): N 119.550 119.550 121.929 -2.379 RESID 457 (L): HA 4.470 4.470 4.648 -0.178 RESID 457 (L): C 175.030 175.030 175.691 -0.661 RESID 457 (L): CA 53.140 53.140 54.069 -0.929 RESID 457 (L): CB 44.540 44.540 45.054 -0.514 RESID 457 (L): H 7.770 7.770 7.628 0.142 RESID 458 (K): N 119.380 119.380 120.239 -0.859 RESID 458 (K): HA 4.350 4.350 4.451 -0.101 RESID 458 (K): C 175.560 175.560 175.763 -0.203 RESID 458 (K): CA 53.240 53.240 55.318 -2.078 RESID 458 (K): CB 33.850 33.850 34.150 -0.300 RESID 458 (K): H 7.330 7.330 8.395 -1.065 RESID 459 (E): N 118.410 118.410 124.442 -6.032 RESID 459 (E): HA 3.930 3.930 4.383 -0.453 RESID 459 (E): C 178.260 178.260 176.660 1.600 RESID 459 (E): CA 57.790 57.790 57.079 0.711 RESID 459 (E): CB 29.400 29.400 29.815 -0.415 RESID 459 (E): H 8.240 8.240 8.579 -0.339 RESID 460 (G): N 112.360 112.360 111.149 1.211 RESID 460 (G): C 173.170 173.170 172.697 0.473 RESID 460 (G): CA 46.320 46.320 44.975 1.345 RESID 460 (G): H 9.010 9.010 8.411 0.599 RESID 461 (Q): N 114.220 114.220 115.189 -0.969 RESID 461 (Q): HA 5.720 5.720 5.043 0.677 RESID 461 (Q): C 174.610 174.610 173.232 1.378 RESID 461 (Q): CA 53.140 53.140 53.969 -0.829 RESID 461 (Q): CB 31.570 31.570 32.588 -1.018 RESID 461 (Q): H 7.480 7.480 7.960 -0.480 RESID 462 (A): N 121.530 121.530 122.326 -0.796 RESID 462 (A): HA 5.500 5.500 4.842 0.658 RESID 462 (A): C 175.350 175.350 175.000 0.350 RESID 462 (A): CA 50.180 50.180 50.701 -0.521 RESID 462 (A): CB 23.760 23.760 22.823 0.937 RESID 462 (A): H 9.290 9.290 8.861 0.429 RESID 463 (M): N 121.620 121.620 120.865 0.755 RESID 463 (M): HA 5.030 5.030 5.212 -0.182 RESID 463 (M): C 174.100 174.100 174.391 -0.291 RESID 463 (M): CA 53.640 53.640 53.029 0.611 RESID 463 (M): CB 35.530 35.530 36.540 -1.010 RESID 463 (M): H 8.930 8.930 9.136 -0.206 RESID 464 (I): N 128.440 128.440 124.245 4.195 RESID 464 (I): HA 4.730 4.730 4.470 0.260 RESID 464 (I): C 173.160 173.160 172.518 0.642 RESID 464 (I): CA 57.300 57.300 59.208 -1.908 RESID 464 (I): CB 36.520 36.520 41.397 -4.877 RESID 464 (I): H 8.950 8.950 8.153 0.797 RESID 465 (R): N 125.870 125.870 128.925 -3.055 RESID 465 (R): HA 5.040 5.040 5.303 -0.263 RESID 465 (R): C 175.820 175.820 174.725 1.095 RESID 465 (R): CA 54.030 54.030 53.675 0.355 RESID 465 (R): CB 34.340 34.340 34.055 0.285 RESID 465 (R): H 8.650 8.650 8.861 -0.211 RESID 466 (F): N 125.750 125.750 123.100 2.650 RESID 466 (F): HA 4.810 4.810 4.669 0.141 RESID 466 (F): C 175.730 175.730 176.191 -0.461 RESID 466 (F): CA 58.780 58.780 56.677 2.103 RESID 466 (F): CB 39.880 39.880 40.381 -0.501 RESID 466 (F): H 9.030 9.030 8.873 0.157 RESID 467 (Q): N 117.830 117.830 118.333 -0.503 RESID 467 (Q): HA 4.160 4.160 4.044 0.116 RESID 467 (Q): C 176.420 176.420 175.259 1.161 RESID 467 (Q): CA 58.560 58.560 57.122 1.438 RESID 467 (Q): CB 29.850 29.850 29.243 0.607 RESID 467 (Q): H 10.380 10.380 8.806 1.574 RESID 468 (N): N 107.540 107.540 114.097 -6.557 RESID 468 (N): HA 4.720 4.720 4.824 -0.104 RESID 468 (N): C 175.230 175.230 174.814 0.416 RESID 468 (N): CA 52.650 52.650 52.589 0.061 RESID 468 (N): CB 39.880 39.880 41.298 -1.418 RESID 468 (N): H 7.640 7.640 7.633 0.007 RESID 469 (S): N 115.180 115.180 117.245 -2.065 RESID 469 (S): HA 4.420 4.420 4.346 0.074 RESID 469 (S): C 176.800 176.800 175.596 1.204 RESID 469 (S): CA 60.070 60.070 61.685 -1.615 RESID 469 (S): CB 63.240 63.240 63.649 -0.409 RESID 469 (S): H 8.950 8.950 8.647 0.303 RESID 470 (D): N 123.980 123.980 122.283 1.697 RESID 470 (D): HA 4.360 4.360 4.326 0.034 RESID 470 (D): C 178.580 178.580 178.426 0.154 RESID 470 (D): CA 57.400 57.400 57.541 -0.141 RESID 470 (D): CB 40.180 40.180 39.728 0.452 RESID 470 (D): H 8.100 8.100 8.717 -0.617 RESID 471 (E): N 118.670 118.670 118.842 -0.172 RESID 471 (E): HA 3.350 3.350 3.693 -0.343 RESID 471 (E): C 176.700 176.700 178.540 -1.840 RESID 471 (E): CA 59.540 59.540 58.903 0.637 RESID 471 (E): CB 28.190 28.190 28.573 -0.383 RESID 471 (E): H 8.060 8.060 8.254 -0.194 RESID 472 (Q): N 119.700 119.700 118.871 0.829 RESID 472 (Q): HA 4.470 4.470 2.654 1.816 RESID 472 (Q): C 177.220 177.220 177.789 -0.569 RESID 472 (Q): CA 60.470 60.470 57.642 2.828 RESID 472 (Q): CB 27.220 27.220 27.282 -0.062 RESID 472 (Q): H 7.290 7.290 7.317 -0.027 RESID 473 (R): N 117.140 117.140 119.075 -1.935 RESID 473 (R): HA 3.680 3.680 3.827 -0.147 RESID 473 (R): C 180.000 180.000 178.468 1.532 RESID 473 (R): CA 59.480 59.480 59.272 0.208 RESID 473 (R): CB 29.790 29.790 29.757 0.033 RESID 473 (R): H 7.530 7.530 7.791 -0.261 RESID 474 (L): N 120.880 120.880 120.025 0.855 RESID 474 (L): HA 3.850 3.850 3.981 -0.131 RESID 474 (L): C 179.900 179.900 179.321 0.579 RESID 474 (L): CA 57.500 57.500 58.797 -1.296 RESID 474 (L): CB 40.780 40.780 41.939 -1.159 RESID 474 (L): H 7.610 7.610 8.023 -0.413 RESID 475 (A): N 123.820 123.820 120.173 3.647 RESID 475 (A): HA 3.830 3.830 4.198 -0.368 RESID 475 (A): C 179.610 179.610 179.571 0.039 RESID 475 (A): CA 55.820 55.820 55.116 0.704 RESID 475 (A): CB 18.610 18.610 18.274 0.336 RESID 475 (A): H 8.100 8.100 7.908 0.192 RESID 476 (I): N 115.850 115.850 120.588 -4.738 RESID 476 (I): HA 3.510 3.510 3.607 -0.097 RESID 476 (I): C 177.940 177.940 177.248 0.692 RESID 476 (I): CA 64.420 64.420 65.135 -0.715 RESID 476 (I): CB 37.010 37.010 38.066 -1.056 RESID 476 (I): H 7.800 7.800 7.873 -0.073 RESID 477 (Q): N 118.010 118.010 118.811 -0.801 RESID 477 (Q): HA 3.880 3.880 3.830 0.050 RESID 477 (Q): C 178.710 178.710 178.368 0.342 RESID 477 (Q): CA 58.880 58.880 59.169 -0.289 RESID 477 (Q): CB 28.310 28.310 28.490 -0.180 RESID 477 (Q): H 7.740 7.740 8.379 -0.639 RESID 478 (K): N 118.840 118.840 119.688 -0.848 RESID 478 (K): HA 3.850 3.850 4.133 -0.283 RESID 478 (K): C 177.450 177.450 179.482 -2.032 RESID 478 (K): CA 58.390 58.390 58.960 -0.570 RESID 478 (K): CB 32.270 32.270 32.339 -0.069 RESID 478 (K): H 7.770 7.770 7.426 0.344 RESID 479 (L): N 116.700 116.700 119.853 -3.153 RESID 479 (L): HA 4.460 4.460 4.042 0.418 RESID 479 (L): C 175.930 175.930 179.203 -3.273 RESID 479 (L): CA 58.590 58.590 57.405 1.185 RESID 479 (L): CB 39.390 39.390 41.667 -2.277 RESID 479 (L): H 7.440 7.440 7.686 -0.246 RESID 480 (L): C 173.840 173.840 177.849 -4.009 RESID 480 (L): CA 61.390 61.390 57.974 3.416 RESID 480 (L): CB 38.440 38.440 42.281 -3.841 RESID 481 (N): N 122.370 122.370 114.076 8.294 RESID 481 (N): C 177.050 177.050 175.597 1.453 RESID 481 (N): CA 53.190 53.190 56.101 -2.911 RESID 481 (N): CB 38.700 38.700 37.309 1.391 RESID 481 (N): H 8.470 8.470 8.324 0.146 RESID 485 (N): HA 4.670 4.670 4.468 0.202 RESID 485 (N): CA 53.440 53.440 53.674 -0.234 RESID 485 (N): CB 38.640 38.640 39.203 -0.563 RESID 486 (K): N 120.240 120.240 120.036 0.204 RESID 486 (K): HA 4.260 4.260 4.357 -0.097 RESID 486 (K): C 176.130 176.130 176.873 -0.743 RESID 486 (K): CA 56.120 56.120 55.404 0.716 RESID 486 (K): CB 29.270 29.270 33.307 -4.037 RESID 486 (K): H 8.170 8.170 8.179 -0.009 RESID 487 (L): N 121.280 121.280 120.548 0.732 RESID 487 (L): HA 4.050 4.050 4.255 -0.205 RESID 487 (L): C 176.060 176.060 176.129 -0.069 RESID 487 (L): CA 61.460 61.460 55.867 5.593 RESID 487 (L): CB 38.500 38.500 41.340 -2.840 RESID 487 (L): H 8.040 8.040 8.451 -0.411 RESID 488 (Q): N 123.190 123.190 120.840 2.350 RESID 488 (Q): HA 5.170 5.170 4.654 0.516 RESID 488 (Q): C 172.170 172.170 173.954 -1.784 RESID 488 (Q): CA 54.070 54.070 54.606 -0.536 RESID 488 (Q): CB 33.270 33.270 32.382 0.888 RESID 488 (Q): H 8.110 8.110 8.394 -0.284 RESID 489 (I): N 116.500 116.500 120.985 -4.485 RESID 489 (I): HA 4.470 4.470 4.535 -0.065 RESID 489 (I): C 171.910 171.910 173.351 -1.441 RESID 489 (I): CA 59.580 59.580 59.867 -0.287 RESID 489 (I): CB 42.660 42.660 42.962 -0.302 RESID 489 (I): H 8.620 8.620 8.575 0.045 RESID 490 (E): N 128.900 128.900 128.978 -0.078 RESID 490 (E): HA 4.900 4.900 5.182 -0.282 RESID 490 (E): C 175.760 175.760 175.579 0.181 RESID 490 (E): CA 55.220 55.220 55.102 0.118 RESID 490 (E): CB 30.780 30.780 30.715 0.065 RESID 490 (E): H 8.470 8.470 8.505 -0.035 RESID 491 (I): N 126.060 126.060 122.315 3.745 RESID 491 (I): HA 4.010 4.010 4.511 -0.501 RESID 491 (I): C 174.900 174.900 175.738 -0.838 RESID 491 (I): CA 60.960 60.960 59.611 1.349 RESID 491 (I): CB 40.680 40.680 40.778 -0.098 RESID 491 (I): H 8.800 8.800 8.936 -0.136 RESID 492 (R): N 126.620 126.620 127.696 -1.076 RESID 492 (R): HA 3.740 3.740 3.974 -0.234 RESID 492 (R): C 176.470 176.470 175.644 0.826 RESID 492 (R): CA 57.100 57.100 56.912 0.188 RESID 492 (R): CB 29.100 29.100 28.464 0.636 RESID 492 (R): H 9.060 9.060 9.228 -0.168 RESID 493 (G): N 103.390 103.390 104.308 -0.918 RESID 493 (G): C 173.460 173.460 174.152 -0.692 RESID 493 (G): CA 45.620 45.620 45.281 0.339 RESID 493 (G): H 8.620 8.620 8.600 0.021 RESID 494 (Q): N 120.430 120.430 117.831 2.599 RESID 494 (Q): HA 4.580 4.580 4.630 -0.050 RESID 494 (Q): C 174.240 174.240 174.415 -0.175 RESID 494 (Q): CA 53.390 53.390 54.022 -0.632 RESID 494 (Q): CB 31.020 31.020 32.425 -1.405 RESID 494 (Q): H 7.890 7.890 7.774 0.116 RESID 495 (I): N 124.090 124.090 121.974 2.116 RESID 495 (I): HA 3.940 3.940 4.119 -0.179 RESID 495 (I): C 176.390 176.390 175.949 0.441 RESID 495 (I): CA 61.260 61.260 61.694 -0.434 RESID 495 (I): CB 36.420 36.420 37.709 -1.289 RESID 495 (I): H 8.620 8.620 8.340 0.280 RESID 496 (C): N 129.840 129.840 127.398 2.442 RESID 496 (C): HA 4.580 4.580 4.701 -0.121 RESID 496 (C): C 173.630 173.630 173.083 0.547 RESID 496 (C): CA 58.170 58.170 56.391 1.780 RESID 496 (C): CB 28.580 28.580 31.346 -2.765 RESID 496 (C): H 9.150 9.150 9.242 -0.092 RESID 497 (D): N 122.830 122.830 121.317 1.513 RESID 497 (D): HA 4.770 4.770 4.966 -0.196 RESID 497 (D): C 173.690 173.690 174.603 -0.913 RESID 497 (D): CA 55.620 55.620 53.456 2.164 RESID 497 (D): CB 42.460 42.460 43.795 -1.335 RESID 497 (D): H 7.520 7.520 8.269 -0.749 RESID 498 (V): N 118.890 118.890 121.014 -2.124 RESID 498 (V): HA 4.680 4.680 4.724 -0.044 RESID 498 (V): C 174.020 174.020 173.998 0.022 RESID 498 (V): CA 60.520 60.520 59.808 0.712 RESID 498 (V): CB 33.660 33.660 34.907 -1.247 RESID 498 (V): H 7.550 7.550 7.766 -0.216 RESID 499 (I): N 127.760 127.760 127.070 0.690 RESID 499 (I): HA 4.300 4.300 4.485 -0.185 RESID 499 (I): C 175.520 175.520 175.605 -0.085 RESID 499 (I): CA 59.640 59.640 60.277 -0.637 RESID 499 (I): CB 39.230 39.230 39.737 -0.507 RESID 499 (I): H 9.460 9.460 9.144 0.316 RESID 500 (S): N 119.210 119.210 120.789 -1.579 RESID 500 (S): HA 4.570 4.570 4.469 0.101 RESID 500 (S): C 173.560 173.560 173.644 -0.084 RESID 500 (S): CA 58.390 58.390 58.607 -0.217 RESID 500 (S): CB 64.520 64.520 63.248 1.272 RESID 500 (S): H 8.700 8.700 8.807 -0.107 RESID 501 (T): N 117.710 117.710 116.429 1.281 RESID 501 (T): HA 4.470 4.470 4.497 -0.027 RESID 501 (T): C 173.060 173.060 172.787 0.273 RESID 501 (T): CA 60.270 60.270 62.032 -1.762 RESID 501 (T): CB 69.370 69.370 70.856 -1.486 RESID 501 (T): H 7.330 7.330 7.624 -0.294 RESID 502 (I): N 127.790 127.790 126.206 1.584 RESID 502 (I): HA 4.300 4.300 4.443 -0.143 RESID 502 (I): C 173.920 173.920 174.185 -0.265 RESID 502 (I): CA 56.710 56.710 56.880 -0.170 RESID 502 (I): CB 37.410 37.410 39.894 -2.484 RESID 502 (I): H 8.460 8.460 8.444 0.016 RESID 503 (P): HA 4.540 4.540 4.562 -0.022 RESID 503 (P): C 177.110 177.110 177.756 -0.646 RESID 503 (P): CA 63.140 63.140 62.156 0.984 RESID 503 (P): CB 33.060 33.060 32.668 0.392 RESID 504 (E): N 123.010 123.010 121.664 1.346 RESID 504 (E): HA 4.090 4.090 3.841 0.249 RESID 504 (E): C 178.540 178.540 178.347 0.193 RESID 504 (E): CA 60.270 60.270 60.487 -0.217 RESID 504 (E): CB 29.990 29.990 29.428 0.562 RESID 504 (E): H 8.820 8.820 8.871 -0.051 RESID 505 (D): N 117.450 117.450 118.282 -0.832 RESID 505 (D): HA 4.310 4.310 4.362 -0.052 RESID 505 (D): C 177.890 177.890 179.081 -1.191 RESID 505 (D): CA 57.100 57.100 57.466 -0.366 RESID 505 (D): CB 39.390 39.390 40.328 -0.938 RESID 505 (D): H 8.920 8.920 8.652 0.268 RESID 506 (E): N 121.960 121.960 118.739 3.221 RESID 506 (E): HA 4.040 4.040 4.192 -0.152 RESID 506 (E): C 178.590 178.590 178.605 -0.015 RESID 506 (E): CA 59.080 59.080 59.208 -0.128 RESID 506 (E): CB 29.690 29.690 29.737 -0.047 RESID 506 (E): H 7.140 7.140 7.562 -0.422 RESID 507 (E): N 120.960 120.960 121.466 -0.506 RESID 507 (E): HA 3.770 3.770 4.055 -0.285 RESID 507 (E): C 177.900 177.900 178.769 -0.869 RESID 507 (E): CA 60.370 60.370 60.200 0.170 RESID 507 (E): CB 29.990 29.990 29.591 0.399 RESID 507 (E): H 8.480 8.480 8.731 -0.251 RESID 508 (K): N 118.640 118.640 117.765 0.875 RESID 508 (K): HA 4.080 4.080 4.087 -0.007 RESID 508 (K): C 179.300 179.300 179.407 -0.107 RESID 508 (K): CA 60.170 60.170 59.491 0.679 RESID 508 (K): CB 32.170 32.170 31.736 0.434 RESID 508 (K): H 8.300 8.300 8.484 -0.184 RESID 509 (N): N 117.400 117.400 119.008 -1.608 RESID 509 (N): HA 4.530 4.530 4.513 0.017 RESID 509 (N): C 177.830 177.830 177.902 -0.072 RESID 509 (N): CA 55.820 55.820 56.136 -0.316 RESID 509 (N): CB 37.810 37.810 38.901 -1.091 RESID 509 (N): H 8.100 8.100 7.690 0.410 RESID 510 (Y): N 122.870 122.870 122.431 0.439 RESID 510 (Y): HA 4.080 4.080 4.398 -0.318 RESID 510 (Y): C 177.060 177.060 177.270 -0.210 RESID 510 (Y): CA 62.250 62.250 61.602 0.648 RESID 510 (Y): CB 37.610 37.610 38.520 -0.910 RESID 510 (Y): H 8.530 8.530 8.697 -0.167 RESID 511 (W): N 118.790 118.790 119.588 -0.798 RESID 511 (W): HA 4.130 4.130 3.979 0.151 RESID 511 (W): C 178.810 178.810 178.601 0.209 RESID 511 (W): CA 60.960 60.960 62.635 -1.675 RESID 511 (W): CB 28.760 28.760 29.377 -0.617 RESID 511 (W): H 8.400 8.400 9.193 -0.793 RESID 512 (N): N 118.220 118.220 116.730 1.490 RESID 512 (N): HA 4.510 4.510 4.500 0.010 RESID 512 (N): C 176.820 176.820 177.637 -0.817 RESID 512 (N): CA 56.040 56.040 56.154 -0.114 RESID 512 (N): CB 38.300 38.300 38.148 0.152 RESID 512 (N): H 8.200 8.200 8.226 -0.026 RESID 513 (Y): N 121.380 121.380 121.659 -0.279 RESID 513 (Y): HA 4.120 4.120 4.146 -0.026 RESID 513 (Y): C 177.060 177.060 177.629 -0.569 RESID 513 (Y): CA 60.800 60.800 61.054 -0.254 RESID 513 (Y): CB 37.610 37.610 38.295 -0.685 RESID 513 (Y): H 7.740 7.740 8.061 -0.321 RESID 514 (I): N 116.890 116.890 115.808 1.082 RESID 514 (I): HA 3.140 3.140 3.037 0.103 RESID 514 (I): C 178.210 178.210 177.935 0.275 RESID 514 (I): CA 62.740 62.740 64.464 -1.724 RESID 514 (I): CB 36.580 36.580 36.543 0.037 RESID 514 (I): H 7.750 7.750 8.479 -0.729 RESID 515 (K): N 118.990 118.990 119.653 -0.663 RESID 515 (K): HA 3.830 3.830 3.952 -0.122 RESID 515 (K): C 177.480 177.480 178.734 -1.254 RESID 515 (K): CA 58.380 58.380 58.793 -0.413 RESID 515 (K): CB 32.270 32.270 32.361 -0.091 RESID 515 (K): H 7.720 7.720 8.065 -0.345 RESID 516 (F): N 116.320 116.320 120.262 -3.942 RESID 516 (F): HA 4.410 4.410 4.367 0.043 RESID 516 (F): C 175.710 175.710 176.612 -0.902 RESID 516 (F): CA 58.450 58.450 60.359 -1.909 RESID 516 (F): CB 39.290 39.290 40.334 -1.044 RESID 516 (F): H 7.370 7.370 8.005 -0.635 RESID 517 (K): N 121.590 121.590 118.150 3.440 RESID 517 (K): HA 3.990 3.990 4.152 -0.162 RESID 517 (K): C 176.030 176.030 177.464 -1.434 RESID 517 (K): CA 56.410 56.410 58.347 -1.937 RESID 517 (K): CB 32.120 32.120 32.809 -0.688 RESID 517 (K): H 7.470 7.470 8.350 -0.880 RESID 518 (K): N 122.980 122.980 119.607 3.373 RESID 518 (K): HA 4.160 4.160 4.172 -0.012 RESID 518 (K): C 175.510 175.510 176.025 -0.515 RESID 518 (K): CA 56.210 56.210 56.336 -0.126 RESID 518 (K): CB 32.760 32.760 34.057 -1.297 RESID 518 (K): H 8.160 8.160 8.085 0.075 N HA C CA CB H RESID 370 (S): -0.164 -0.550 -0.098 0.395 -0.983 -0.105 RESID 371 (I): 1.463 0.076 -0.218 -0.937 0.628 -0.443 RESID 372 (D): 3.880 -0.301 1.509 1.061 -0.784 0.220 RESID 373 (V): 0.893 -0.272 1.082 0.298 -0.634 -0.356 RESID 374 (E): -0.694 -0.392 0.299 0.365 -1.301 -0.054 RESID 375 (I): 3.685 -1.657 -0.560 1.794 0.004 -0.353 RESID 376 (K): 3.446 -0.206 -1.336 -1.039 0.398 -2.411 RESID 377 (Q): 1.913 -0.150 -0.791 -0.941 0.724 -0.006 RESID 378 (N): -1.416 0.214 -3.704 -0.684 -0.453 0.740 RESID 379 (C): -6.047 0.418 0.604 0.734 3.664 0.066 RESID 380 (L): -0.646 0.384 3.659 0.829 -1.468 0.691 RESID 381 (I): -5.197 0.024 -0.729 1.706 -0.484 0.587 RESID 382 (K): -0.342 0.553 0.370 -0.343 0.787 0.143 RESID 383 (I): 2.037 -0.206 1.916 0.456 -1.554 0.826 RESID 384 (I): -3.823 0.064 -1.404 1.315 0.139 -0.144 RESID 385 (N): -2.767 -0.135 1.237 0.117 -0.461 -0.215 RESID 386 (I): 1.002 -0.004 1.589 3.457 1.421 1.419 RESID 387 (P): ----- -0.184 1.750 0.582 -0.592 ----- RESID 388 (Q): 1.211 0.139 -1.236 0.173 -0.870 0.598 RESID 389 (G): -0.865 ----- -0.015 -0.918 ----- 0.453 RESID 390 (T): -1.163 -0.069 1.098 0.081 -0.981 -0.504 RESID 391 (L): 6.550 0.156 0.595 1.538 0.010 1.506 RESID 392 (K): 3.946 -0.544 0.193 1.605 -0.076 0.856 RESID 393 (A): -5.628 -0.114 0.885 -0.273 0.220 0.119 RESID 394 (E): -2.519 -0.187 0.028 0.135 1.007 -0.405 RESID 395 (V): 2.015 -0.397 -1.187 0.406 0.046 -0.061 RESID 396 (V): -2.694 -0.372 -1.362 -0.147 0.121 -0.202 RESID 397 (L): -2.138 -0.129 -0.212 -0.028 0.612 -0.540 RESID 398 (A): -2.086 0.021 0.463 -0.210 0.139 -0.834 RESID 399 (V): 0.830 -0.667 0.353 -0.647 0.142 0.032 RESID 400 (R): 2.391 0.246 0.231 0.645 0.664 0.091 RESID 401 (H): -2.211 0.154 -0.332 -0.436 0.680 -0.726 RESID 402 (L): -3.765 -0.262 -0.420 -0.627 -2.244 0.317 RESID 403 (G): -0.831 ----- 0.287 0.370 ----- -0.971 RESID 404 (Y): -0.034 0.144 2.954 -0.276 -1.492 0.360 RESID 405 (E): 3.453 -0.108 1.199 1.859 0.362 0.927 RESID 406 (F): -4.244 0.470 -1.538 0.839 0.542 0.451 RESID 407 (Y): -2.246 -0.149 -0.941 -1.002 4.217 1.128 RESID 408 (C): ----- 0.157 -1.533 0.104 -1.121 ----- RESID 409 (D): 6.765 0.241 -0.416 0.534 0.076 -0.308 RESID 410 (Y): -2.232 0.062 -1.116 -0.497 2.910 -0.105 RESID 411 (I): 0.820 -0.058 -1.152 0.190 -4.858 -0.112 RESID 412 (D): 0.511 -0.133 1.210 -0.391 1.011 -0.357 RESID 413 (E): -2.024 0.052 -0.209 0.760 1.063 -0.146 RESID 414 (N): -5.375 0.287 -0.198 -2.029 0.659 -0.067 RESID 415 (S): 1.339 0.172 0.634 -0.667 0.369 0.054 RESID 416 (N): -1.490 -0.117 4.819 -0.141 0.437 -0.031 RESID 417 (Q): -1.378 ----- 1.281 1.780 0.636 0.051 RESID 418 (I): -2.185 ----- 0.866 0.314 -0.820 0.202 RESID 419 (N): -3.072 -0.039 0.961 0.083 -0.644 -0.060 RESID 444 (L): 0.535 -0.430 1.109 0.736 0.478 -0.071 RESID 445 (I): -2.571 -0.220 1.777 0.267 -2.840 -0.478 RESID 446 (Q): -2.164 -0.090 1.291 0.370 -0.365 0.014 RESID 447 (Q): -1.315 -0.129 -1.144 -0.042 -0.417 0.236 RESID 448 (D): -4.308 0.096 -1.492 -2.744 0.023 -0.650 RESID 449 (Q): 1.218 -0.279 0.237 1.456 0.678 -0.043 RESID 450 (H): 1.037 -0.620 -0.743 0.246 -0.052 0.237 RESID 451 (P): ----- -0.014 0.963 0.419 -0.759 ----- RESID 452 (Q): -0.139 0.233 1.578 0.091 0.265 0.696 RESID 453 (L): 4.634 -1.006 1.509 3.234 1.575 0.063 RESID 454 (N): -8.169 -0.021 -0.351 -0.171 -1.936 -0.648 RESID 455 (D): -2.496 -0.148 0.197 1.886 -1.271 -0.873 RESID 456 (L): 2.648 -0.412 0.189 1.392 0.859 -0.580 RESID 457 (L): -2.379 -0.178 -0.661 -0.929 -0.514 0.142 RESID 458 (K): -0.859 -0.101 -0.203 -2.078 -0.300 -1.065 RESID 459 (E): -6.032 -0.453 1.600 0.711 -0.415 -0.339 RESID 460 (G): 1.211 ----- 0.473 1.345 ----- 0.599 RESID 461 (Q): -0.969 0.677 1.378 -0.829 -1.018 -0.480 RESID 462 (A): -0.796 0.658 0.350 -0.521 0.937 0.429 RESID 463 (M): 0.755 -0.182 -0.291 0.611 -1.010 -0.206 RESID 464 (I): 4.195 0.260 0.642 -1.908 -4.877 0.797 RESID 465 (R): -3.055 -0.263 1.095 0.355 0.285 -0.211 RESID 466 (F): 2.650 0.141 -0.461 2.103 -0.501 0.157 RESID 467 (Q): -0.503 0.116 1.161 1.438 0.607 1.574 RESID 468 (N): -6.557 -0.104 0.416 0.061 -1.418 0.007 RESID 469 (S): -2.065 0.074 1.204 -1.615 -0.409 0.303 RESID 470 (D): 1.697 0.034 0.154 -0.141 0.452 -0.617 RESID 471 (E): -0.172 -0.343 -1.840 0.637 -0.383 -0.194 RESID 472 (Q): 0.829 1.816 -0.569 2.828 -0.062 -0.027 RESID 473 (R): -1.935 -0.147 1.532 0.208 0.033 -0.261 RESID 474 (L): 0.855 -0.131 0.579 -1.296 -1.159 -0.413 RESID 475 (A): 3.647 -0.368 0.039 0.704 0.336 0.192 RESID 476 (I): -4.738 -0.097 0.692 -0.715 -1.056 -0.073 RESID 477 (Q): -0.801 0.050 0.342 -0.289 -0.180 -0.639 RESID 478 (K): -0.848 -0.283 -2.032 -0.570 -0.069 0.344 RESID 479 (L): -3.153 0.418 -3.273 1.185 -2.277 -0.246 RESID 480 (L): ----- ----- -4.009 3.416 -3.841 ----- RESID 481 (N): 8.294 ----- 1.453 -2.911 1.391 0.146 RESID 485 (N): ----- 0.202 ----- -0.234 -0.563 ----- RESID 486 (K): 0.204 -0.097 -0.743 0.716 -4.037 -0.009 RESID 487 (L): 0.732 -0.205 -0.069 5.593 -2.840 -0.411 RESID 488 (Q): 2.350 0.516 -1.784 -0.536 0.888 -0.284 RESID 489 (I): -4.485 -0.065 -1.441 -0.287 -0.302 0.045 RESID 490 (E): -0.078 -0.282 0.181 0.118 0.065 -0.035 RESID 491 (I): 3.745 -0.501 -0.838 1.349 -0.098 -0.136 RESID 492 (R): -1.076 -0.234 0.826 0.188 0.636 -0.168 RESID 493 (G): -0.918 ----- -0.692 0.339 ----- 0.021 RESID 494 (Q): 2.599 -0.050 -0.175 -0.632 -1.405 0.116 RESID 495 (I): 2.116 -0.179 0.441 -0.434 -1.289 0.280 RESID 496 (C): 2.442 -0.121 0.547 1.780 -2.765 -0.092 RESID 497 (D): 1.513 -0.196 -0.913 2.164 -1.335 -0.749 RESID 498 (V): -2.124 -0.044 0.022 0.712 -1.247 -0.216 RESID 499 (I): 0.690 -0.185 -0.085 -0.637 -0.507 0.316 RESID 500 (S): -1.579 0.101 -0.084 -0.217 1.272 -0.107 RESID 501 (T): 1.281 -0.027 0.273 -1.762 -1.486 -0.294 RESID 502 (I): 1.584 -0.143 -0.265 -0.170 -2.484 0.016 RESID 503 (P): ----- -0.022 -0.646 0.984 0.392 ----- RESID 504 (E): 1.346 0.249 0.193 -0.217 0.562 -0.051 RESID 505 (D): -0.832 -0.052 -1.191 -0.366 -0.938 0.268 RESID 506 (E): 3.221 -0.152 -0.015 -0.128 -0.047 -0.422 RESID 507 (E): -0.506 -0.285 -0.869 0.170 0.399 -0.251 RESID 508 (K): 0.875 -0.007 -0.107 0.679 0.434 -0.184 RESID 509 (N): -1.608 0.017 -0.072 -0.316 -1.091 0.410 RESID 510 (Y): 0.439 -0.318 -0.210 0.648 -0.910 -0.167 RESID 511 (W): -0.798 0.151 0.209 -1.675 -0.617 -0.793 RESID 512 (N): 1.490 0.010 -0.817 -0.114 0.152 -0.026 RESID 513 (Y): -0.279 -0.026 -0.569 -0.254 -0.685 -0.321 RESID 514 (I): 1.082 0.103 0.275 -1.724 0.037 -0.729 RESID 515 (K): -0.663 -0.122 -1.254 -0.413 -0.091 -0.345 RESID 516 (F): -3.942 0.043 -0.902 -1.909 -1.044 -0.635 RESID 517 (K): 3.440 -0.162 -1.434 -1.937 -0.688 -0.880 RESID 518 (K): 3.373 -0.012 -0.515 -0.126 -1.297 0.075 DATA CS_STAT_INFO N RMS: 2.847 ppm Count: 117 Average Difference: 0.231 +/- 2.850 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 123 Average Difference: 0.052 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.245 ppm Count: 122 Average Difference: -0.043 +/- 1.250 ppm DATA CS_STAT_INFO CA RMS: 1.252 ppm Count: 123 Average Difference: -0.188 +/- 1.243 ppm DATA CS_STAT_INFO CB RMS: 1.381 ppm Count: 119 Average Difference: 0.348 +/- 1.342 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 117 Average Difference: 0.047 +/- 0.537 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 369 (V): N 121.230 121.230 121.717 -0.487 RESID 369 (V): HA 4.100 4.100 4.559 -0.459 RESID 369 (V): C 175.940 175.940 174.550 1.390 RESID 369 (V): CA 62.050 62.050 61.357 0.693 RESID 369 (V): CB 32.770 32.770 34.057 -1.287 RESID 369 (V): H 8.090 8.090 8.080 0.010 RESID 370 (S): N 119.420 119.420 118.265 1.155 RESID 370 (S): HA 4.410 4.410 4.842 -0.432 RESID 370 (S): C 174.320 174.320 174.626 -0.306 RESID 370 (S): CA 58.120 58.120 57.573 0.547 RESID 370 (S): CB 63.670 63.670 64.316 -0.646 RESID 370 (S): H 8.280 8.280 8.278 0.002 RESID 371 (I): N 122.200 122.200 120.906 1.294 RESID 371 (I): HA 4.110 4.110 3.995 0.115 RESID 371 (I): C 175.560 175.560 175.605 -0.045 RESID 371 (I): CA 61.090 61.090 61.941 -0.851 RESID 371 (I): CB 38.990 38.990 38.345 0.645 RESID 371 (I): H 8.080 8.080 8.697 -0.617 RESID 372 (D): N 124.040 124.040 120.046 3.994 RESID 372 (D): HA 4.550 4.550 4.814 -0.264 RESID 372 (D): C 175.960 175.960 174.219 1.741 RESID 372 (D): CA 54.390 54.390 53.364 1.026 RESID 372 (D): CB 41.190 41.190 41.776 -0.586 RESID 372 (D): H 8.250 8.250 7.892 0.358 RESID 373 (V): N 119.830 119.830 119.425 0.405 RESID 373 (V): HA 4.030 4.030 4.260 -0.230 RESID 373 (V): C 175.230 175.230 175.053 0.177 RESID 373 (V): CA 61.950 61.950 60.825 1.125 RESID 373 (V): CB 32.870 32.870 33.908 -1.038 RESID 373 (V): H 7.930 7.930 8.018 -0.088 RESID 374 (E): N 124.720 124.720 124.935 -0.215 RESID 374 (E): HA 4.120 4.120 4.843 -0.723 RESID 374 (E): C 175.510 175.510 175.413 0.097 RESID 374 (E): CA 55.920 55.920 55.370 0.550 RESID 374 (E): CB 30.380 30.380 31.317 -0.937 RESID 374 (E): H 8.190 8.190 8.311 -0.121 RESID 375 (I): N 122.280 122.280 118.187 4.093 RESID 375 (I): HA 2.690 2.690 4.428 -1.738 RESID 375 (I): C 175.380 175.380 175.586 -0.206 RESID 375 (I): CA 61.380 61.380 59.873 1.506 RESID 375 (I): CB 38.320 38.320 39.240 -0.920 RESID 375 (I): H 7.850 7.850 8.181 -0.331 RESID 376 (K): N 125.620 125.620 121.895 3.725 RESID 376 (K): HA 4.250 4.250 4.437 -0.187 RESID 376 (K): C 175.520 175.520 175.640 -0.120 RESID 376 (K): CA 54.580 54.580 56.805 -2.225 RESID 376 (K): CB 33.640 33.640 33.156 0.484 RESID 376 (K): H 6.030 6.030 8.299 -2.269 RESID 377 (Q): N 122.160 122.160 124.014 -1.854 RESID 377 (Q): HA 4.220 4.220 4.332 -0.112 RESID 377 (Q): C 176.290 176.290 176.954 -0.664 RESID 377 (Q): CA 56.500 56.500 57.367 -0.867 RESID 377 (Q): CB 30.100 30.100 29.422 0.678 RESID 377 (Q): H 8.370 8.370 8.541 -0.171 RESID 378 (N): N 117.500 117.500 117.608 -0.108 RESID 378 (N): HA 4.690 4.690 4.571 0.119 RESID 378 (N): C 173.390 173.390 176.776 -3.386 RESID 378 (N): CA 54.870 54.870 55.029 -0.160 RESID 378 (N): CB 37.650 37.650 37.891 -0.241 RESID 378 (N): H 9.420 9.420 8.669 0.751 RESID 379 (C): N 109.370 109.370 116.407 -7.037 RESID 379 (C): HA 4.620 4.620 4.299 0.321 RESID 379 (C): C 174.190 174.190 173.573 0.617 RESID 379 (C): CA 59.940 59.940 59.477 0.463 RESID 379 (C): CB 29.520 29.520 25.262 4.258 RESID 379 (C): H 8.360 8.360 8.372 -0.012 RESID 380 (L): N 119.790 119.790 119.344 0.446 RESID 380 (L): HA 5.800 5.800 5.581 0.219 RESID 380 (L): C 179.190 179.190 175.366 3.824 RESID 380 (L): CA 54.200 54.200 53.427 0.773 RESID 380 (L): CB 44.350 44.350 45.835 -1.485 RESID 380 (L): H 8.300 8.300 7.768 0.532 RESID 381 (I): N 111.700 111.700 117.295 -5.595 RESID 381 (I): HA 4.610 4.610 4.813 -0.203 RESID 381 (I): C 172.220 172.220 173.269 -1.049 RESID 381 (I): CA 61.380 61.380 59.147 2.233 RESID 381 (I): CB 41.670 41.670 42.309 -0.639 RESID 381 (I): H 8.670 8.670 8.039 0.631 RESID 382 (K): N 122.500 122.500 122.736 -0.236 RESID 382 (K): HA 5.410 5.410 5.026 0.384 RESID 382 (K): C 174.550 174.550 174.437 0.113 RESID 382 (K): CA 54.200 54.200 54.637 -0.437 RESID 382 (K): CB 37.460 37.460 36.231 1.229 RESID 382 (K): H 8.570 8.570 8.329 0.241 RESID 383 (I): N 126.610 126.610 124.836 1.774 RESID 383 (I): HA 4.740 4.740 4.882 -0.142 RESID 383 (I): C 175.430 175.430 173.544 1.886 RESID 383 (I): CA 60.130 60.130 59.483 0.647 RESID 383 (I): CB 40.330 40.330 42.071 -1.741 RESID 383 (I): H 9.150 9.150 8.538 0.612 RESID 384 (I): N 118.160 118.160 121.892 -3.732 RESID 384 (I): HA 5.250 5.250 5.137 0.113 RESID 384 (I): C 174.190 174.190 175.720 -1.530 RESID 384 (I): CA 59.940 59.940 58.712 1.228 RESID 384 (I): CB 41.380 41.380 41.120 0.260 RESID 384 (I): H 8.680 8.680 8.841 -0.161 RESID 385 (N): N 113.020 113.020 116.012 -2.992 RESID 385 (N): HA 4.300 4.300 4.411 -0.111 RESID 385 (N): C 175.050 175.050 173.564 1.486 RESID 385 (N): CA 54.200 54.200 53.943 0.257 RESID 385 (N): CB 36.700 36.700 37.378 -0.678 RESID 385 (N): H 8.210 8.210 8.413 -0.203 RESID 386 (I): N 122.070 122.070 120.860 1.210 RESID 386 (I): HA 4.190 4.190 4.109 0.081 RESID 386 (I): C 176.090 176.090 174.177 1.913 RESID 386 (I): CA 60.610 60.610 57.820 2.790 RESID 386 (I): CB 38.710 38.710 37.006 1.704 RESID 386 (I): H 9.080 9.080 7.433 1.647 RESID 387 (P): HA 4.240 4.240 4.481 -0.241 RESID 387 (P): C 177.890 177.890 175.944 1.946 RESID 387 (P): CA 63.040 63.040 62.257 0.783 RESID 387 (P): CB 31.800 31.800 32.291 -0.491 RESID 388 (Q): N 125.840 125.840 124.526 1.314 RESID 388 (Q): HA 4.170 4.170 4.060 0.110 RESID 388 (Q): C 176.820 176.820 177.878 -1.058 RESID 388 (Q): CA 57.640 57.640 57.404 0.236 RESID 388 (Q): CB 28.370 28.370 28.662 -0.292 RESID 388 (Q): H 8.820 8.820 8.357 0.463 RESID 389 (G): N 114.500 114.500 115.194 -0.694 RESID 389 (G): C 174.670 174.670 174.693 -0.023 RESID 389 (G): CA 44.730 44.730 45.677 -0.947 RESID 389 (G): H 9.260 9.260 8.755 0.505 RESID 390 (T): N 117.920 117.920 118.515 -0.595 RESID 390 (T): HA 3.920 3.920 3.992 -0.072 RESID 390 (T): C 175.380 175.380 175.060 0.320 RESID 390 (T): CA 64.340 64.340 64.660 -0.320 RESID 390 (T): CB 68.170 68.170 68.817 -0.647 RESID 390 (T): H 7.470 7.470 7.958 -0.488 RESID 391 (L): N 131.720 131.720 125.072 6.648 RESID 391 (L): HA 4.740 4.740 4.635 0.105 RESID 391 (L): C 179.070 179.070 178.069 1.001 RESID 391 (L): CA 54.390 54.390 53.199 1.191 RESID 391 (L): CB 42.440 42.440 43.042 -0.602 RESID 391 (L): H 9.400 9.400 8.147 1.253 RESID 392 (K): N 125.440 125.440 122.402 3.038 RESID 392 (K): HA 3.480 3.480 3.969 -0.489 RESID 392 (K): C 178.260 178.260 178.417 -0.157 RESID 392 (K): CA 61.180 61.180 59.941 1.239 RESID 392 (K): CB 31.820 31.820 31.838 -0.018 RESID 392 (K): H 9.920 9.920 8.998 0.922 RESID 393 (A): N 117.000 117.000 121.538 -4.538 RESID 393 (A): HA 3.950 3.950 4.125 -0.175 RESID 393 (A): C 180.330 180.330 179.891 0.439 RESID 393 (A): CA 55.160 55.160 54.935 0.225 RESID 393 (A): CB 18.620 18.620 18.128 0.492 RESID 393 (A): H 8.710 8.710 8.343 0.367 RESID 394 (E): N 115.330 115.330 118.292 -2.962 RESID 394 (E): HA 3.950 3.950 4.165 -0.215 RESID 394 (E): C 179.170 179.170 179.135 0.035 RESID 394 (E): CA 58.790 58.790 58.643 0.147 RESID 394 (E): CB 29.900 29.900 29.339 0.561 RESID 394 (E): H 7.400 7.400 7.830 -0.430 RESID 395 (V): N 121.910 121.910 120.319 1.591 RESID 395 (V): HA 3.260 3.260 3.710 -0.450 RESID 395 (V): C 177.000 177.000 178.300 -1.300 RESID 395 (V): CA 66.450 66.450 66.588 -0.138 RESID 395 (V): CB 31.240 31.240 31.564 -0.324 RESID 395 (V): H 7.160 7.160 7.541 -0.381 RESID 396 (V): N 117.390 117.390 119.409 -2.019 RESID 396 (V): HA 3.450 3.450 3.924 -0.474 RESID 396 (V): C 177.000 177.000 178.053 -1.053 RESID 396 (V): CA 66.830 66.830 65.383 1.447 RESID 396 (V): CB 31.910 31.910 31.054 0.856 RESID 396 (V): H 8.130 8.130 8.446 -0.316 RESID 397 (L): N 118.760 118.760 121.249 -2.489 RESID 397 (L): HA 3.850 3.850 3.996 -0.146 RESID 397 (L): C 178.230 178.230 178.818 -0.588 RESID 397 (L): CA 58.410 58.410 58.154 0.256 RESID 397 (L): CB 42.050 42.050 40.595 1.455 RESID 397 (L): H 7.840 7.840 8.017 -0.177 RESID 398 (A): N 118.670 118.670 121.355 -2.685 RESID 398 (A): HA 4.110 4.110 4.062 0.048 RESID 398 (A): C 179.970 179.970 179.669 0.301 RESID 398 (A): CA 54.780 54.780 54.940 -0.160 RESID 398 (A): CB 18.810 18.810 18.768 0.042 RESID 398 (A): H 7.060 7.060 8.001 -0.941 RESID 399 (V): N 117.170 117.170 115.835 1.335 RESID 399 (V): HA 3.380 3.380 3.996 -0.616 RESID 399 (V): C 179.020 179.020 178.718 0.302 RESID 399 (V): CA 64.910 64.910 65.625 -0.715 RESID 399 (V): CB 31.440 31.440 31.575 -0.135 RESID 399 (V): H 7.620 7.620 7.598 0.022 RESID 400 (R): N 124.050 124.050 121.048 3.002 RESID 400 (R): HA 4.220 4.220 3.977 0.243 RESID 400 (R): C 178.560 178.560 178.283 0.277 RESID 400 (R): CA 59.370 59.370 58.595 0.775 RESID 400 (R): CB 29.810 29.810 29.096 0.713 RESID 400 (R): H 8.900 8.900 8.831 0.069 RESID 401 (H): N 116.670 116.670 119.570 -2.900 RESID 401 (H): HA 4.390 4.390 4.266 0.124 RESID 401 (H): C 176.570 176.570 176.901 -0.331 RESID 401 (H): CA 58.440 58.440 58.974 -0.534 RESID 401 (H): CB 30.380 30.380 29.704 0.676 RESID 401 (H): H 7.310 7.310 8.049 -0.739 RESID 402 (L): N 115.950 115.950 120.185 -4.235 RESID 402 (L): HA 4.020 4.020 4.383 -0.363 RESID 402 (L): C 177.550 177.550 177.977 -0.427 RESID 402 (L): CA 56.500 56.500 57.065 -0.565 RESID 402 (L): CB 40.240 40.240 42.490 -2.250 RESID 402 (L): H 7.820 7.820 7.560 0.260 RESID 403 (G): N 101.040 101.040 101.677 -0.637 RESID 403 (G): C 173.610 173.610 173.359 0.251 RESID 403 (G): CA 45.590 45.590 45.261 0.329 RESID 403 (G): H 7.340 7.340 8.317 -0.977 RESID 404 (Y): N 119.000 119.000 118.822 0.178 RESID 404 (Y): HA 4.890 4.890 4.735 0.155 RESID 404 (Y): C 176.570 176.570 173.370 3.200 RESID 404 (Y): CA 57.070 57.070 57.606 -0.536 RESID 404 (Y): CB 41.190 41.190 42.285 -1.095 RESID 404 (Y): H 8.090 8.090 7.690 0.400 RESID 405 (E): N 124.770 124.770 121.651 3.119 RESID 405 (E): HA 4.190 4.190 4.378 -0.188 RESID 405 (E): C 175.610 175.610 174.596 1.014 RESID 405 (E): CA 57.170 57.170 55.538 1.632 RESID 405 (E): CB 30.100 30.100 30.244 -0.144 RESID 405 (E): H 9.620 9.620 8.983 0.637 RESID 406 (F): N 115.610 115.610 120.773 -5.163 RESID 406 (F): HA 5.060 5.060 4.623 0.437 RESID 406 (F): C 172.750 172.750 173.586 -0.836 RESID 406 (F): CA 55.920 55.920 55.251 0.669 RESID 406 (F): CB 40.620 40.620 39.643 0.977 RESID 406 (F): H 7.450 7.450 6.852 0.598 RESID 407 (Y): N 118.900 118.900 120.091 -1.191 RESID 407 (Y): HA 4.380 4.380 4.484 -0.104 RESID 407 (Y): C 174.700 174.700 175.800 -1.100 RESID 407 (Y): CA 56.500 56.500 57.306 -0.806 RESID 407 (Y): CB 40.810 40.810 36.834 3.976 RESID 407 (Y): H 8.730 8.730 7.559 1.171 RESID 408 (C): HA 5.350 5.350 4.969 0.381 RESID 408 (C): C 172.630 172.630 173.960 -1.330 RESID 408 (C): CA 56.430 56.430 57.143 -0.713 RESID 408 (C): CB 30.000 30.000 31.610 -1.610 RESID 409 (D): N 129.290 129.290 123.090 6.200 RESID 409 (D): HA 5.240 5.240 5.010 0.230 RESID 409 (D): C 173.840 173.840 174.452 -0.612 RESID 409 (D): CA 53.910 53.910 53.476 0.434 RESID 409 (D): CB 44.920 44.920 45.282 -0.362 RESID 409 (D): H 9.020 9.020 9.268 -0.248 RESID 410 (Y): N 122.830 122.830 122.748 0.082 RESID 410 (Y): HA 4.800 4.800 4.711 0.089 RESID 410 (Y): C 172.800 172.800 173.992 -1.192 RESID 410 (Y): CA 57.170 57.170 57.116 0.054 RESID 410 (Y): CB 42.630 42.630 39.650 2.980 RESID 410 (Y): H 8.500 8.500 8.483 0.017 RESID 411 (I): N 128.910 128.910 122.865 6.045 RESID 411 (I): HA 3.860 3.860 4.272 -0.412 RESID 411 (I): C 173.280 173.280 174.531 -1.251 RESID 411 (I): CA 60.510 60.510 59.480 1.030 RESID 411 (I): CB 37.270 37.270 41.165 -3.895 RESID 411 (I): H 7.880 7.880 7.995 -0.115 RESID 412 (D): N 125.340 125.340 123.812 1.528 RESID 412 (D): HA 4.490 4.490 4.684 -0.194 RESID 412 (D): C 176.670 176.670 175.866 0.804 RESID 412 (D): CA 52.670 52.670 53.149 -0.479 RESID 412 (D): CB 42.240 42.240 41.452 0.788 RESID 412 (D): H 7.770 7.770 8.316 -0.546 RESID 413 (E): N 119.050 119.050 120.259 -1.209 RESID 413 (E): HA 4.180 4.180 4.213 -0.033 RESID 413 (E): C 176.590 176.590 176.871 -0.281 RESID 413 (E): CA 57.360 57.360 56.428 0.932 RESID 413 (E): CB 30.000 30.000 29.965 0.035 RESID 413 (E): H 8.430 8.430 8.739 -0.309 RESID 414 (N): N 118.870 118.870 122.198 -3.328 RESID 414 (N): HA 4.710 4.710 4.500 0.210 RESID 414 (N): C 176.010 176.010 175.001 1.009 RESID 414 (N): CA 53.820 53.820 53.439 0.381 RESID 414 (N): CB 39.090 39.090 37.642 1.448 RESID 414 (N): H 8.540 8.540 8.573 -0.033 RESID 415 (S): N 116.160 116.160 117.952 -1.792 RESID 415 (S): HA 4.380 4.380 4.380 0.000 RESID 415 (S): C 174.540 174.540 174.600 -0.060 RESID 415 (S): CA 59.370 59.370 58.561 0.809 RESID 415 (S): CB 63.580 63.580 63.438 0.142 RESID 415 (S): H 8.100 8.100 8.227 -0.127 RESID 416 (N): N 120.250 120.250 125.554 -5.304 RESID 416 (N): HA 4.460 4.460 4.545 -0.085 RESID 416 (N): C 179.190 179.190 175.390 3.800 RESID 416 (N): CA 53.530 53.530 54.956 -1.426 RESID 416 (N): CB 38.510 38.510 39.091 -0.581 RESID 416 (N): H 8.290 8.290 8.663 -0.373 RESID 417 (Q): N 119.880 119.880 119.397 0.483 RESID 417 (Q): C 176.110 176.110 173.861 2.249 RESID 417 (Q): CA 55.920 55.920 55.223 0.697 RESID 417 (Q): CB 29.240 29.240 29.844 -0.604 RESID 417 (Q): H 8.120 8.120 8.335 -0.215 RESID 418 (I): N 120.870 120.870 122.259 -1.389 RESID 418 (I): C 176.090 176.090 175.380 0.710 RESID 418 (I): CA 61.660 61.660 59.830 1.830 RESID 418 (I): CB 38.510 38.510 40.355 -1.845 RESID 418 (I): H 7.990 7.990 8.277 -0.287 RESID 419 (N): N 122.310 122.310 124.913 -2.603 RESID 419 (N): HA 4.700 4.700 4.959 -0.259 RESID 419 (N): C 175.480 175.480 175.727 -0.247 RESID 419 (N): CA 53.150 53.150 54.010 -0.860 RESID 419 (N): CB 38.710 38.710 39.580 -0.870 RESID 419 (N): H 8.420 8.420 8.738 -0.318 RESID 444 (L): N 121.140 121.140 121.487 -0.347 RESID 444 (L): HA 4.260 4.260 4.479 -0.218 RESID 444 (L): C 177.220 177.220 176.112 1.108 RESID 444 (L): CA 55.540 55.540 56.098 -0.558 RESID 444 (L): CB 42.150 42.150 41.131 1.019 RESID 444 (L): H 7.910 7.910 8.121 -0.211 RESID 445 (I): N 120.760 120.760 124.922 -4.162 RESID 445 (I): HA 4.110 4.110 4.346 -0.236 RESID 445 (I): C 176.160 176.160 174.321 1.839 RESID 445 (I): CA 61.180 61.180 60.612 0.568 RESID 445 (I): CB 38.420 38.420 41.038 -2.618 RESID 445 (I): H 7.910 7.910 8.186 -0.276 RESID 446 (Q): N 123.860 123.860 125.785 -1.925 RESID 446 (Q): HA 4.270 4.270 4.479 -0.209 RESID 446 (Q): C 175.830 175.830 174.752 1.078 RESID 446 (Q): CA 55.830 55.830 55.516 0.314 RESID 446 (Q): CB 29.330 29.330 29.653 -0.323 RESID 446 (Q): H 8.310 8.310 8.290 0.020 RESID 447 (Q): N 121.390 121.390 121.746 -0.356 RESID 447 (Q): HA 4.220 4.220 4.333 -0.113 RESID 447 (Q): C 175.620 175.620 175.466 0.154 RESID 447 (Q): CA 56.110 56.110 56.219 -0.109 RESID 447 (Q): CB 29.620 29.620 29.866 -0.246 RESID 447 (Q): H 8.370 8.370 8.070 0.300 RESID 448 (D): N 120.410 120.410 121.529 -1.119 RESID 448 (D): HA 4.490 4.490 4.577 -0.087 RESID 448 (D): C 175.910 175.910 176.797 -0.887 RESID 448 (D): CA 54.390 54.390 55.922 -1.532 RESID 448 (D): CB 41.100 41.100 41.181 -0.081 RESID 448 (D): H 8.250 8.250 8.435 -0.185 RESID 449 (Q): N 118.730 118.730 117.654 1.076 RESID 449 (Q): HA 4.140 4.140 4.372 -0.232 RESID 449 (Q): C 175.300 175.300 174.485 0.815 RESID 449 (Q): CA 55.910 55.910 55.503 0.407 RESID 449 (Q): CB 29.000 29.000 29.314 -0.314 RESID 449 (Q): H 8.180 8.180 8.201 -0.021 RESID 450 (H): N 120.250 120.250 118.461 1.789 RESID 450 (H): HA 4.060 4.060 4.652 -0.592 RESID 450 (H): C 172.940 172.940 173.778 -0.838 RESID 450 (H): CA 54.030 54.030 53.777 0.253 RESID 450 (H): CB 29.590 29.590 30.785 -1.195 RESID 450 (H): H 7.990 7.990 7.921 0.069 RESID 451 (P): HA 4.380 4.380 4.547 -0.167 RESID 451 (P): C 176.340 176.340 175.743 0.597 RESID 451 (P): CA 63.250 63.250 62.736 0.514 RESID 451 (P): CB 32.190 32.190 32.964 -0.774 RESID 452 (Q): N 120.050 120.050 120.002 0.048 RESID 452 (Q): HA 4.560 4.560 4.508 0.052 RESID 452 (Q): C 177.270 177.270 177.832 -0.562 RESID 452 (Q): CA 54.330 54.330 55.907 -1.577 RESID 452 (Q): CB 30.580 30.580 29.165 1.415 RESID 452 (Q): H 8.830 8.830 8.073 0.757 RESID 453 (L): N 123.880 123.880 118.253 5.627 RESID 453 (L): HA 3.460 3.460 4.212 -0.752 RESID 453 (L): C 178.170 178.170 178.107 0.063 RESID 453 (L): CA 57.400 57.400 57.794 -0.394 RESID 453 (L): CB 40.780 40.780 41.194 -0.414 RESID 453 (L): H 8.570 8.570 8.260 0.310 RESID 454 (N): N 113.340 113.340 116.130 -2.790 RESID 454 (N): HA 4.490 4.490 4.599 -0.109 RESID 454 (N): C 175.180 175.180 174.993 0.187 RESID 454 (N): CA 54.530 54.530 53.732 0.798 RESID 454 (N): CB 37.310 37.310 36.681 0.630 RESID 454 (N): H 8.250 8.250 8.408 -0.158 RESID 455 (D): N 116.700 116.700 121.910 -5.210 RESID 455 (D): HA 4.500 4.500 4.576 -0.076 RESID 455 (D): C 176.370 176.370 176.841 -0.471 RESID 455 (D): CA 55.820 55.820 56.309 -0.489 RESID 455 (D): CB 41.070 41.070 42.107 -1.037 RESID 455 (D): H 7.540 7.540 8.642 -1.102 RESID 456 (L): N 118.870 118.870 118.850 0.020 RESID 456 (L): HA 4.290 4.290 4.518 -0.228 RESID 456 (L): C 176.110 176.110 176.487 -0.377 RESID 456 (L): CA 55.720 55.720 55.201 0.519 RESID 456 (L): CB 43.550 43.550 43.333 0.217 RESID 456 (L): H 7.540 7.540 8.358 -0.818 RESID 457 (L): N 119.550 119.550 119.477 0.073 RESID 457 (L): HA 4.470 4.470 4.512 -0.042 RESID 457 (L): C 175.030 175.030 175.643 -0.613 RESID 457 (L): CA 53.140 53.140 53.900 -0.760 RESID 457 (L): CB 44.540 44.540 43.963 0.577 RESID 457 (L): H 7.770 7.770 8.008 -0.238 RESID 458 (K): N 119.380 119.380 120.447 -1.067 RESID 458 (K): HA 4.350 4.350 4.547 -0.197 RESID 458 (K): C 175.560 175.560 176.381 -0.821 RESID 458 (K): CA 53.240 53.240 54.801 -1.561 RESID 458 (K): CB 33.850 33.850 34.691 -0.841 RESID 458 (K): H 7.330 7.330 8.401 -1.071 RESID 459 (E): N 118.410 118.410 124.667 -6.257 RESID 459 (E): HA 3.930 3.930 4.315 -0.385 RESID 459 (E): C 178.260 178.260 176.479 1.781 RESID 459 (E): CA 57.790 57.790 57.240 0.550 RESID 459 (E): CB 29.400 29.400 29.640 -0.240 RESID 459 (E): H 8.240 8.240 8.626 -0.386 RESID 460 (G): N 112.360 112.360 108.468 3.892 RESID 460 (G): C 173.170 173.170 172.328 0.842 RESID 460 (G): CA 46.320 46.320 44.842 1.478 RESID 460 (G): H 9.010 9.010 8.603 0.407 RESID 461 (Q): N 114.220 114.220 115.194 -0.974 RESID 461 (Q): HA 5.720 5.720 4.988 0.732 RESID 461 (Q): C 174.610 174.610 173.368 1.242 RESID 461 (Q): CA 53.140 53.140 54.219 -1.079 RESID 461 (Q): CB 31.570 31.570 32.125 -0.555 RESID 461 (Q): H 7.480 7.480 7.816 -0.336 RESID 462 (A): N 121.530 121.530 122.254 -0.724 RESID 462 (A): HA 5.500 5.500 4.788 0.712 RESID 462 (A): C 175.350 175.350 175.089 0.261 RESID 462 (A): CA 50.180 50.180 50.691 -0.511 RESID 462 (A): CB 23.760 23.760 22.529 1.231 RESID 462 (A): H 9.290 9.290 9.031 0.259 RESID 463 (M): N 121.620 121.620 120.867 0.753 RESID 463 (M): HA 5.030 5.030 5.375 -0.345 RESID 463 (M): C 174.100 174.100 174.463 -0.363 RESID 463 (M): CA 53.640 53.640 52.876 0.764 RESID 463 (M): CB 35.530 35.530 36.556 -1.026 RESID 463 (M): H 8.930 8.930 9.131 -0.201 RESID 464 (I): N 128.440 128.440 124.098 4.342 RESID 464 (I): HA 4.730 4.730 4.426 0.304 RESID 464 (I): C 173.160 173.160 172.273 0.887 RESID 464 (I): CA 57.300 57.300 59.329 -2.029 RESID 464 (I): CB 36.520 36.520 40.900 -4.380 RESID 464 (I): H 8.950 8.950 8.270 0.680 RESID 465 (R): N 125.870 125.870 129.545 -3.675 RESID 465 (R): HA 5.040 5.040 5.494 -0.454 RESID 465 (R): C 175.820 175.820 173.976 1.844 RESID 465 (R): CA 54.030 54.030 53.584 0.446 RESID 465 (R): CB 34.340 34.340 34.188 0.152 RESID 465 (R): H 8.650 8.650 9.018 -0.368 RESID 466 (F): N 125.750 125.750 122.241 3.509 RESID 466 (F): HA 4.810 4.810 4.674 0.136 RESID 466 (F): C 175.730 175.730 176.059 -0.329 RESID 466 (F): CA 58.780 58.780 56.934 1.846 RESID 466 (F): CB 39.880 39.880 40.314 -0.434 RESID 466 (F): H 9.030 9.030 8.646 0.384 RESID 467 (Q): N 117.830 117.830 117.904 -0.074 RESID 467 (Q): HA 4.160 4.160 4.199 -0.039 RESID 467 (Q): C 176.420 176.420 175.288 1.132 RESID 467 (Q): CA 58.560 58.560 57.153 1.407 RESID 467 (Q): CB 29.850 29.850 29.072 0.778 RESID 467 (Q): H 10.380 10.380 8.914 1.466 RESID 468 (N): N 107.540 107.540 113.520 -5.980 RESID 468 (N): HA 4.720 4.720 4.840 -0.120 RESID 468 (N): C 175.230 175.230 174.943 0.287 RESID 468 (N): CA 52.650 52.650 52.492 0.158 RESID 468 (N): CB 39.880 39.880 41.282 -1.401 RESID 468 (N): H 7.640 7.640 7.543 0.097 RESID 469 (S): N 115.180 115.180 117.378 -2.198 RESID 469 (S): HA 4.420 4.420 4.261 0.159 RESID 469 (S): C 176.800 176.800 175.716 1.084 RESID 469 (S): CA 60.070 60.070 61.494 -1.424 RESID 469 (S): CB 63.240 63.240 63.364 -0.124 RESID 469 (S): H 8.950 8.950 8.878 0.072 RESID 470 (D): N 123.980 123.980 121.837 2.143 RESID 470 (D): HA 4.360 4.360 4.120 0.240 RESID 470 (D): C 178.580 178.580 177.985 0.595 RESID 470 (D): CA 57.400 57.400 58.432 -1.032 RESID 470 (D): CB 40.180 40.180 40.113 0.067 RESID 470 (D): H 8.100 8.100 8.828 -0.728 RESID 471 (E): N 118.670 118.670 120.078 -1.408 RESID 471 (E): HA 3.350 3.350 3.356 -0.006 RESID 471 (E): C 176.700 176.700 177.810 -1.110 RESID 471 (E): CA 59.540 59.540 58.788 0.752 RESID 471 (E): CB 28.190 28.190 28.631 -0.441 RESID 471 (E): H 8.060 8.060 8.075 -0.015 RESID 472 (Q): N 119.700 119.700 118.553 1.147 RESID 472 (Q): HA 4.470 4.470 2.169 2.301 RESID 472 (Q): C 177.220 177.220 177.606 -0.386 RESID 472 (Q): CA 60.470 60.470 58.001 2.469 RESID 472 (Q): CB 27.220 27.220 27.689 -0.469 RESID 472 (Q): H 7.290 7.290 6.956 0.334 RESID 473 (R): N 117.140 117.140 119.010 -1.870 RESID 473 (R): HA 3.680 3.680 3.866 -0.186 RESID 473 (R): C 180.000 180.000 178.280 1.720 RESID 473 (R): CA 59.480 59.480 58.939 0.541 RESID 473 (R): CB 29.790 29.790 29.695 0.095 RESID 473 (R): H 7.530 7.530 7.803 -0.273 RESID 474 (L): N 120.880 120.880 119.873 1.007 RESID 474 (L): HA 3.850 3.850 3.963 -0.113 RESID 474 (L): C 179.900 179.900 179.433 0.467 RESID 474 (L): CA 57.500 57.500 58.704 -1.204 RESID 474 (L): CB 40.780 40.780 41.861 -1.081 RESID 474 (L): H 7.610 7.610 8.198 -0.588 RESID 475 (A): N 123.820 123.820 121.102 2.718 RESID 475 (A): HA 3.830 3.830 4.127 -0.297 RESID 475 (A): C 179.610 179.610 179.500 0.110 RESID 475 (A): CA 55.820 55.820 55.139 0.681 RESID 475 (A): CB 18.610 18.610 18.269 0.341 RESID 475 (A): H 8.100 8.100 7.915 0.185 RESID 476 (I): N 115.850 115.850 120.238 -4.388 RESID 476 (I): HA 3.510 3.510 3.507 0.003 RESID 476 (I): C 177.940 177.940 177.470 0.470 RESID 476 (I): CA 64.420 64.420 66.121 -1.701 RESID 476 (I): CB 37.010 37.010 37.871 -0.861 RESID 476 (I): H 7.800 7.800 8.129 -0.329 RESID 477 (Q): N 118.010 118.010 118.119 -0.109 RESID 477 (Q): HA 3.880 3.880 3.845 0.035 RESID 477 (Q): C 178.710 178.710 178.159 0.551 RESID 477 (Q): CA 58.880 58.880 59.537 -0.657 RESID 477 (Q): CB 28.310 28.310 28.530 -0.220 RESID 477 (Q): H 7.740 7.740 8.417 -0.677 RESID 478 (K): N 118.840 118.840 119.071 -0.231 RESID 478 (K): HA 3.850 3.850 4.069 -0.219 RESID 478 (K): C 177.450 177.450 178.259 -0.809 RESID 478 (K): CA 58.390 58.390 58.765 -0.375 RESID 478 (K): CB 32.270 32.270 32.157 0.113 RESID 478 (K): H 7.770 7.770 7.322 0.448 RESID 479 (L): N 116.700 116.700 118.766 -2.066 RESID 479 (L): HA 4.460 4.460 3.999 0.461 RESID 479 (L): C 175.930 175.930 179.050 -3.120 RESID 479 (L): CA 58.590 58.590 57.491 1.099 RESID 479 (L): CB 39.390 39.390 41.877 -2.487 RESID 479 (L): H 7.440 7.440 8.061 -0.621 RESID 480 (L): C 173.840 173.840 177.892 -4.052 RESID 480 (L): CA 61.390 61.390 57.686 3.704 RESID 480 (L): CB 38.440 38.440 42.500 -4.060 RESID 481 (N): N 122.370 122.370 116.361 6.009 RESID 481 (N): C 177.050 177.050 175.532 1.518 RESID 481 (N): CA 53.190 53.190 55.585 -2.395 RESID 481 (N): CB 38.700 38.700 37.712 0.988 RESID 481 (N): H 8.470 8.470 7.973 0.497 RESID 485 (N): HA 4.670 4.670 4.408 0.262 RESID 485 (N): CA 53.440 53.440 53.857 -0.417 RESID 485 (N): CB 38.640 38.640 38.741 -0.101 RESID 486 (K): N 120.240 120.240 122.009 -1.769 RESID 486 (K): HA 4.260 4.260 4.219 0.041 RESID 486 (K): C 176.130 176.130 176.187 -0.057 RESID 486 (K): CA 56.120 56.120 56.504 -0.384 RESID 486 (K): CB 29.270 29.270 32.430 -3.160 RESID 486 (K): H 8.170 8.170 8.280 -0.110 RESID 487 (L): N 121.280 121.280 125.897 -4.617 RESID 487 (L): HA 4.050 4.050 4.371 -0.321 RESID 487 (L): C 176.060 176.060 176.507 -0.447 RESID 487 (L): CA 61.460 61.460 54.713 6.747 RESID 487 (L): CB 38.500 38.500 41.339 -2.839 RESID 487 (L): H 8.040 8.040 8.445 -0.405 RESID 488 (Q): N 123.190 123.190 123.633 -0.443 RESID 488 (Q): HA 5.170 5.170 4.591 0.579 RESID 488 (Q): C 172.170 172.170 174.495 -2.325 RESID 488 (Q): CA 54.070 54.070 54.549 -0.479 RESID 488 (Q): CB 33.270 33.270 31.318 1.952 RESID 488 (Q): H 8.110 8.110 8.376 -0.266 RESID 489 (I): N 116.500 116.500 120.791 -4.291 RESID 489 (I): HA 4.470 4.470 4.486 -0.016 RESID 489 (I): C 171.910 171.910 173.431 -1.521 RESID 489 (I): CA 59.580 59.580 59.951 -0.371 RESID 489 (I): CB 42.660 42.660 42.598 0.062 RESID 489 (I): H 8.620 8.620 8.588 0.032 RESID 490 (E): N 128.900 128.900 128.909 -0.009 RESID 490 (E): HA 4.900 4.900 5.196 -0.296 RESID 490 (E): C 175.760 175.760 175.491 0.269 RESID 490 (E): CA 55.220 55.220 54.969 0.251 RESID 490 (E): CB 30.780 30.780 30.746 0.034 RESID 490 (E): H 8.470 8.470 8.467 0.003 RESID 491 (I): N 126.060 126.060 122.050 4.010 RESID 491 (I): HA 4.010 4.010 4.514 -0.504 RESID 491 (I): C 174.900 174.900 175.765 -0.865 RESID 491 (I): CA 60.960 60.960 59.711 1.249 RESID 491 (I): CB 40.680 40.680 40.610 0.070 RESID 491 (I): H 8.800 8.800 8.914 -0.114 RESID 492 (R): N 126.620 126.620 129.039 -2.419 RESID 492 (R): HA 3.740 3.740 3.962 -0.222 RESID 492 (R): C 176.470 176.470 175.727 0.743 RESID 492 (R): CA 57.100 57.100 56.952 0.148 RESID 492 (R): CB 29.100 29.100 28.018 1.082 RESID 492 (R): H 9.060 9.060 9.264 -0.204 RESID 493 (G): N 103.390 103.390 104.268 -0.878 RESID 493 (G): C 173.460 173.460 173.457 0.003 RESID 493 (G): CA 45.620 45.620 45.295 0.325 RESID 493 (G): H 8.620 8.620 8.730 -0.110 RESID 494 (Q): N 120.430 120.430 117.605 2.825 RESID 494 (Q): HA 4.580 4.580 4.626 -0.046 RESID 494 (Q): C 174.240 174.240 174.482 -0.242 RESID 494 (Q): CA 53.390 53.390 53.824 -0.434 RESID 494 (Q): CB 31.020 31.020 31.999 -0.979 RESID 494 (Q): H 7.890 7.890 7.675 0.215 RESID 495 (I): N 124.090 124.090 122.023 2.067 RESID 495 (I): HA 3.940 3.940 4.222 -0.282 RESID 495 (I): C 176.390 176.390 176.233 0.157 RESID 495 (I): CA 61.260 61.260 61.448 -0.188 RESID 495 (I): CB 36.420 36.420 37.610 -1.190 RESID 495 (I): H 8.620 8.620 8.299 0.321 RESID 496 (C): N 129.840 129.840 127.426 2.414 RESID 496 (C): HA 4.580 4.580 4.727 -0.147 RESID 496 (C): C 173.630 173.630 173.529 0.101 RESID 496 (C): CA 58.170 58.170 56.992 1.178 RESID 496 (C): CB 28.580 28.580 31.782 -3.203 RESID 496 (C): H 9.150 9.150 9.169 -0.019 RESID 497 (D): N 122.830 122.830 121.629 1.201 RESID 497 (D): HA 4.770 4.770 4.899 -0.129 RESID 497 (D): C 173.690 173.690 174.494 -0.804 RESID 497 (D): CA 55.620 55.620 54.037 1.583 RESID 497 (D): CB 42.460 42.460 43.455 -0.995 RESID 497 (D): H 7.520 7.520 8.281 -0.761 RESID 498 (V): N 118.890 118.890 122.227 -3.337 RESID 498 (V): HA 4.680 4.680 4.615 0.065 RESID 498 (V): C 174.020 174.020 173.553 0.467 RESID 498 (V): CA 60.520 60.520 59.871 0.649 RESID 498 (V): CB 33.660 33.660 35.321 -1.661 RESID 498 (V): H 7.550 7.550 7.784 -0.234 RESID 499 (I): N 127.760 127.760 127.783 -0.023 RESID 499 (I): HA 4.300 4.300 4.553 -0.253 RESID 499 (I): C 175.520 175.520 175.599 -0.079 RESID 499 (I): CA 59.640 59.640 60.234 -0.594 RESID 499 (I): CB 39.230 39.230 40.089 -0.859 RESID 499 (I): H 9.460 9.460 9.006 0.454 RESID 500 (S): N 119.210 119.210 120.742 -1.532 RESID 500 (S): HA 4.570 4.570 4.463 0.107 RESID 500 (S): C 173.560 173.560 173.749 -0.189 RESID 500 (S): CA 58.390 58.390 58.657 -0.267 RESID 500 (S): CB 64.520 64.520 63.539 0.981 RESID 500 (S): H 8.700 8.700 8.776 -0.076 RESID 501 (T): N 117.710 117.710 116.797 0.913 RESID 501 (T): HA 4.470 4.470 4.454 0.016 RESID 501 (T): C 173.060 173.060 172.784 0.276 RESID 501 (T): CA 60.270 60.270 61.671 -1.401 RESID 501 (T): CB 69.370 69.370 69.636 -0.266 RESID 501 (T): H 7.330 7.330 7.689 -0.359 RESID 502 (I): N 127.790 127.790 129.202 -1.412 RESID 502 (I): HA 4.300 4.300 4.487 -0.187 RESID 502 (I): C 173.920 173.920 174.263 -0.343 RESID 502 (I): CA 56.710 56.710 57.070 -0.360 RESID 502 (I): CB 37.410 37.410 40.273 -2.864 RESID 502 (I): H 8.460 8.460 8.346 0.114 RESID 503 (P): HA 4.540 4.540 4.645 -0.105 RESID 503 (P): C 177.110 177.110 177.625 -0.515 RESID 503 (P): CA 63.140 63.140 62.417 0.723 RESID 503 (P): CB 33.060 33.060 32.846 0.214 RESID 504 (E): N 123.010 123.010 121.676 1.334 RESID 504 (E): HA 4.090 4.090 4.111 -0.021 RESID 504 (E): C 178.540 178.540 178.576 -0.036 RESID 504 (E): CA 60.270 60.270 60.433 -0.163 RESID 504 (E): CB 29.990 29.990 29.473 0.517 RESID 504 (E): H 8.820 8.820 8.922 -0.102 RESID 505 (D): N 117.450 117.450 118.511 -1.061 RESID 505 (D): HA 4.310 4.310 4.371 -0.061 RESID 505 (D): C 177.890 177.890 179.065 -1.175 RESID 505 (D): CA 57.100 57.100 57.804 -0.704 RESID 505 (D): CB 39.390 39.390 40.347 -0.957 RESID 505 (D): H 8.920 8.920 8.652 0.268 RESID 506 (E): N 121.960 121.960 118.521 3.439 RESID 506 (E): HA 4.040 4.040 4.201 -0.161 RESID 506 (E): C 178.590 178.590 178.618 -0.028 RESID 506 (E): CA 59.080 59.080 59.111 -0.031 RESID 506 (E): CB 29.690 29.690 29.516 0.174 RESID 506 (E): H 7.140 7.140 7.594 -0.454 RESID 507 (E): N 120.960 120.960 121.324 -0.364 RESID 507 (E): HA 3.770 3.770 4.093 -0.323 RESID 507 (E): C 177.900 177.900 178.785 -0.885 RESID 507 (E): CA 60.370 60.370 60.264 0.106 RESID 507 (E): CB 29.990 29.990 29.641 0.349 RESID 507 (E): H 8.480 8.480 8.792 -0.312 RESID 508 (K): N 118.640 118.640 117.988 0.652 RESID 508 (K): HA 4.080 4.080 4.053 0.027 RESID 508 (K): C 179.300 179.300 179.401 -0.101 RESID 508 (K): CA 60.170 60.170 59.461 0.709 RESID 508 (K): CB 32.170 32.170 31.743 0.427 RESID 508 (K): H 8.300 8.300 8.587 -0.287 RESID 509 (N): N 117.400 117.400 119.101 -1.701 RESID 509 (N): HA 4.530 4.530 4.513 0.017 RESID 509 (N): C 177.830 177.830 177.924 -0.094 RESID 509 (N): CA 55.820 55.820 56.163 -0.343 RESID 509 (N): CB 37.810 37.810 38.859 -1.049 RESID 509 (N): H 8.100 8.100 7.698 0.402 RESID 510 (Y): N 122.870 122.870 121.993 0.877 RESID 510 (Y): HA 4.080 4.080 4.321 -0.241 RESID 510 (Y): C 177.060 177.060 177.398 -0.338 RESID 510 (Y): CA 62.250 62.250 61.991 0.259 RESID 510 (Y): CB 37.610 37.610 38.507 -0.897 RESID 510 (Y): H 8.530 8.530 8.620 -0.090 RESID 511 (W): N 118.790 118.790 119.671 -0.881 RESID 511 (W): HA 4.130 4.130 3.970 0.160 RESID 511 (W): C 178.810 178.810 178.685 0.125 RESID 511 (W): CA 60.960 60.960 62.250 -1.290 RESID 511 (W): CB 28.760 28.760 29.548 -0.788 RESID 511 (W): H 8.400 8.400 9.192 -0.792 RESID 512 (N): N 118.220 118.220 116.831 1.389 RESID 512 (N): HA 4.510 4.510 4.545 -0.035 RESID 512 (N): C 176.820 176.820 177.784 -0.964 RESID 512 (N): CA 56.040 56.040 56.313 -0.273 RESID 512 (N): CB 38.300 38.300 38.288 0.013 RESID 512 (N): H 8.200 8.200 8.320 -0.120 RESID 513 (Y): N 121.380 121.380 121.690 -0.310 RESID 513 (Y): HA 4.120 4.120 4.175 -0.055 RESID 513 (Y): C 177.060 177.060 177.745 -0.685 RESID 513 (Y): CA 60.800 60.800 61.177 -0.377 RESID 513 (Y): CB 37.610 37.610 38.288 -0.678 RESID 513 (Y): H 7.740 7.740 8.110 -0.370 RESID 514 (I): N 116.890 116.890 115.243 1.647 RESID 514 (I): HA 3.140 3.140 3.061 0.079 RESID 514 (I): C 178.210 178.210 177.599 0.611 RESID 514 (I): CA 62.740 62.740 64.536 -1.796 RESID 514 (I): CB 36.580 36.580 36.464 0.116 RESID 514 (I): H 7.750 7.750 8.513 -0.763 RESID 515 (K): N 118.990 118.990 119.615 -0.625 RESID 515 (K): HA 3.830 3.830 3.960 -0.130 RESID 515 (K): C 177.480 177.480 178.519 -1.039 RESID 515 (K): CA 58.380 58.380 58.879 -0.499 RESID 515 (K): CB 32.270 32.270 32.393 -0.123 RESID 515 (K): H 7.720 7.720 8.075 -0.355 RESID 516 (F): N 116.320 116.320 119.224 -2.904 RESID 516 (F): HA 4.410 4.410 4.408 0.002 RESID 516 (F): C 175.710 175.710 176.784 -1.074 RESID 516 (F): CA 58.450 58.450 60.294 -1.844 RESID 516 (F): CB 39.290 39.290 40.627 -1.337 RESID 516 (F): H 7.370 7.370 7.994 -0.624 RESID 517 (K): N 121.590 121.590 118.707 2.883 RESID 517 (K): HA 3.990 3.990 4.154 -0.164 RESID 517 (K): C 176.030 176.030 177.818 -1.788 RESID 517 (K): CA 56.410 56.410 58.499 -2.089 RESID 517 (K): CB 32.120 32.120 32.709 -0.589 RESID 517 (K): H 7.470 7.470 8.314 -0.844 RESID 518 (K): N 122.980 122.980 117.140 5.840 RESID 518 (K): HA 4.160 4.160 4.258 -0.098 RESID 518 (K): C 175.510 175.510 176.740 -1.230 RESID 518 (K): CA 56.210 56.210 56.213 -0.003 RESID 518 (K): CB 32.760 32.760 33.336 -0.576 RESID 518 (K): H 8.160 8.160 8.119 0.041 N HA C CA CB H RESID 370 (S): 1.155 -0.432 -0.306 0.547 -0.646 0.002 RESID 371 (I): 1.294 0.115 -0.045 -0.851 0.645 -0.617 RESID 372 (D): 3.994 -0.264 1.741 1.026 -0.586 0.358 RESID 373 (V): 0.405 -0.230 0.177 1.125 -1.038 -0.088 RESID 374 (E): -0.215 -0.723 0.097 0.550 -0.937 -0.121 RESID 375 (I): 4.093 -1.738 -0.206 1.506 -0.920 -0.331 RESID 376 (K): 3.725 -0.187 -0.120 -2.225 0.484 -2.269 RESID 377 (Q): -1.854 -0.112 -0.664 -0.867 0.678 -0.171 RESID 378 (N): -0.108 0.119 -3.386 -0.160 -0.241 0.751 RESID 379 (C): -7.037 0.321 0.617 0.463 4.258 -0.012 RESID 380 (L): 0.446 0.219 3.824 0.773 -1.485 0.532 RESID 381 (I): -5.595 -0.203 -1.049 2.233 -0.639 0.631 RESID 382 (K): -0.236 0.384 0.113 -0.437 1.229 0.241 RESID 383 (I): 1.774 -0.142 1.886 0.647 -1.741 0.612 RESID 384 (I): -3.732 0.113 -1.530 1.228 0.260 -0.161 RESID 385 (N): -2.992 -0.111 1.486 0.257 -0.678 -0.203 RESID 386 (I): 1.210 0.081 1.913 2.790 1.704 1.647 RESID 387 (P): ----- -0.241 1.946 0.783 -0.491 ----- RESID 388 (Q): 1.314 0.110 -1.058 0.236 -0.292 0.463 RESID 389 (G): -0.694 ----- -0.023 -0.947 ----- 0.505 RESID 390 (T): -0.595 -0.072 0.320 -0.320 -0.647 -0.488 RESID 391 (L): 6.648 0.105 1.001 1.191 -0.602 1.253 RESID 392 (K): 3.038 -0.489 -0.157 1.239 -0.018 0.922 RESID 393 (A): -4.538 -0.175 0.439 0.225 0.492 0.367 RESID 394 (E): -2.962 -0.215 0.035 0.147 0.561 -0.430 RESID 395 (V): 1.591 -0.450 -1.300 -0.138 -0.324 -0.381 RESID 396 (V): -2.019 -0.474 -1.053 1.447 0.856 -0.316 RESID 397 (L): -2.489 -0.146 -0.588 0.256 1.455 -0.177 RESID 398 (A): -2.685 0.048 0.301 -0.160 0.042 -0.941 RESID 399 (V): 1.335 -0.616 0.302 -0.715 -0.135 0.022 RESID 400 (R): 3.002 0.243 0.277 0.775 0.713 0.069 RESID 401 (H): -2.900 0.124 -0.331 -0.534 0.676 -0.739 RESID 402 (L): -4.235 -0.363 -0.427 -0.565 -2.250 0.260 RESID 403 (G): -0.637 ----- 0.251 0.329 ----- -0.977 RESID 404 (Y): 0.178 0.155 3.200 -0.536 -1.095 0.400 RESID 405 (E): 3.119 -0.188 1.014 1.632 -0.144 0.637 RESID 406 (F): -5.163 0.437 -0.836 0.669 0.977 0.598 RESID 407 (Y): -1.191 -0.104 -1.100 -0.806 3.976 1.171 RESID 408 (C): ----- 0.381 -1.330 -0.713 -1.610 ----- RESID 409 (D): 6.200 0.230 -0.612 0.434 -0.362 -0.248 RESID 410 (Y): 0.082 0.089 -1.192 0.054 2.980 0.017 RESID 411 (I): 6.045 -0.412 -1.251 1.030 -3.895 -0.115 RESID 412 (D): 1.528 -0.194 0.804 -0.479 0.788 -0.546 RESID 413 (E): -1.209 -0.033 -0.281 0.932 0.035 -0.309 RESID 414 (N): -3.328 0.210 1.009 0.381 1.448 -0.033 RESID 415 (S): -1.792 0.000 -0.060 0.809 0.142 -0.127 RESID 416 (N): -5.304 -0.085 3.800 -1.426 -0.581 -0.373 RESID 417 (Q): 0.483 ----- 2.249 0.697 -0.604 -0.215 RESID 418 (I): -1.389 ----- 0.710 1.830 -1.845 -0.287 RESID 419 (N): -2.603 -0.259 -0.247 -0.860 -0.870 -0.318 RESID 444 (L): -0.347 -0.218 1.108 -0.558 1.019 -0.211 RESID 445 (I): -4.162 -0.236 1.839 0.568 -2.618 -0.276 RESID 446 (Q): -1.925 -0.209 1.078 0.314 -0.323 0.020 RESID 447 (Q): -0.356 -0.113 0.154 -0.109 -0.246 0.300 RESID 448 (D): -1.119 -0.087 -0.887 -1.532 -0.081 -0.185 RESID 449 (Q): 1.076 -0.232 0.815 0.407 -0.314 -0.021 RESID 450 (H): 1.789 -0.592 -0.838 0.253 -1.195 0.069 RESID 451 (P): ----- -0.167 0.597 0.514 -0.774 ----- RESID 452 (Q): 0.048 0.052 -0.562 -1.577 1.415 0.757 RESID 453 (L): 5.627 -0.752 0.063 -0.394 -0.414 0.310 RESID 454 (N): -2.790 -0.109 0.187 0.798 0.630 -0.158 RESID 455 (D): -5.210 -0.076 -0.471 -0.489 -1.037 -1.102 RESID 456 (L): 0.020 -0.228 -0.377 0.519 0.217 -0.818 RESID 457 (L): 0.073 -0.042 -0.613 -0.760 0.577 -0.238 RESID 458 (K): -1.067 -0.197 -0.821 -1.561 -0.841 -1.071 RESID 459 (E): -6.257 -0.385 1.781 0.550 -0.240 -0.386 RESID 460 (G): 3.892 ----- 0.842 1.478 ----- 0.407 RESID 461 (Q): -0.974 0.732 1.242 -1.079 -0.555 -0.336 RESID 462 (A): -0.724 0.712 0.261 -0.511 1.231 0.259 RESID 463 (M): 0.753 -0.345 -0.363 0.764 -1.026 -0.201 RESID 464 (I): 4.342 0.304 0.887 -2.029 -4.380 0.680 RESID 465 (R): -3.675 -0.454 1.844 0.446 0.152 -0.368 RESID 466 (F): 3.509 0.136 -0.329 1.846 -0.434 0.384 RESID 467 (Q): -0.074 -0.039 1.132 1.407 0.778 1.466 RESID 468 (N): -5.980 -0.120 0.287 0.158 -1.401 0.097 RESID 469 (S): -2.198 0.159 1.084 -1.424 -0.124 0.072 RESID 470 (D): 2.143 0.240 0.595 -1.032 0.067 -0.728 RESID 471 (E): -1.408 -0.006 -1.110 0.752 -0.441 -0.015 RESID 472 (Q): 1.147 2.301 -0.386 2.469 -0.469 0.334 RESID 473 (R): -1.870 -0.186 1.720 0.541 0.095 -0.273 RESID 474 (L): 1.007 -0.113 0.467 -1.204 -1.081 -0.588 RESID 475 (A): 2.718 -0.297 0.110 0.681 0.341 0.185 RESID 476 (I): -4.388 0.003 0.470 -1.701 -0.861 -0.329 RESID 477 (Q): -0.109 0.035 0.551 -0.657 -0.220 -0.677 RESID 478 (K): -0.231 -0.219 -0.809 -0.375 0.113 0.448 RESID 479 (L): -2.066 0.461 -3.120 1.099 -2.487 -0.621 RESID 480 (L): ----- ----- -4.052 3.704 -4.060 ----- RESID 481 (N): 6.009 ----- 1.518 -2.395 0.988 0.497 RESID 485 (N): ----- 0.262 ----- -0.417 -0.101 ----- RESID 486 (K): -1.769 0.041 -0.057 -0.384 -3.160 -0.110 RESID 487 (L): -4.617 -0.321 -0.447 6.747 -2.839 -0.405 RESID 488 (Q): -0.443 0.579 -2.325 -0.479 1.952 -0.266 RESID 489 (I): -4.291 -0.016 -1.521 -0.371 0.062 0.032 RESID 490 (E): -0.009 -0.296 0.269 0.251 0.034 0.003 RESID 491 (I): 4.010 -0.504 -0.865 1.249 0.070 -0.114 RESID 492 (R): -2.419 -0.222 0.743 0.148 1.082 -0.204 RESID 493 (G): -0.878 ----- 0.003 0.325 ----- -0.110 RESID 494 (Q): 2.825 -0.046 -0.242 -0.434 -0.979 0.215 RESID 495 (I): 2.067 -0.282 0.157 -0.188 -1.190 0.321 RESID 496 (C): 2.414 -0.147 0.101 1.178 -3.203 -0.019 RESID 497 (D): 1.201 -0.129 -0.804 1.583 -0.995 -0.761 RESID 498 (V): -3.337 0.065 0.467 0.649 -1.661 -0.234 RESID 499 (I): -0.023 -0.253 -0.079 -0.594 -0.859 0.454 RESID 500 (S): -1.532 0.107 -0.189 -0.267 0.981 -0.076 RESID 501 (T): 0.913 0.016 0.276 -1.401 -0.266 -0.359 RESID 502 (I): -1.412 -0.187 -0.343 -0.360 -2.864 0.114 RESID 503 (P): ----- -0.105 -0.515 0.723 0.214 ----- RESID 504 (E): 1.334 -0.021 -0.036 -0.163 0.517 -0.102 RESID 505 (D): -1.061 -0.061 -1.175 -0.704 -0.957 0.268 RESID 506 (E): 3.439 -0.161 -0.028 -0.031 0.174 -0.454 RESID 507 (E): -0.364 -0.323 -0.885 0.106 0.349 -0.312 RESID 508 (K): 0.652 0.027 -0.101 0.709 0.427 -0.287 RESID 509 (N): -1.701 0.017 -0.094 -0.343 -1.049 0.402 RESID 510 (Y): 0.877 -0.241 -0.338 0.259 -0.897 -0.090 RESID 511 (W): -0.881 0.160 0.125 -1.290 -0.788 -0.792 RESID 512 (N): 1.389 -0.035 -0.964 -0.273 0.013 -0.120 RESID 513 (Y): -0.310 -0.055 -0.685 -0.377 -0.678 -0.370 RESID 514 (I): 1.647 0.079 0.611 -1.796 0.116 -0.763 RESID 515 (K): -0.625 -0.130 -1.039 -0.499 -0.123 -0.355 RESID 516 (F): -2.904 0.002 -1.074 -1.844 -1.337 -0.624 RESID 517 (K): 2.883 -0.164 -1.788 -2.089 -0.589 -0.844 RESID 518 (K): 5.840 -0.098 -1.230 -0.003 -0.576 0.041 DATA CS_STAT_INFO N RMS: 2.873 ppm Count: 117 Average Difference: 0.215 +/- 2.878 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 123 Average Difference: 0.058 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 1.194 ppm Count: 122 Average Difference: -0.029 +/- 1.199 ppm DATA CS_STAT_INFO CA RMS: 1.215 ppm Count: 123 Average Difference: -0.128 +/- 1.213 ppm DATA CS_STAT_INFO CB RMS: 1.361 ppm Count: 119 Average Difference: 0.325 +/- 1.328 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 117 Average Difference: 0.066 +/- 0.539 ppm