For BMRB entry 18493: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 11 (G): N 108.456 108.456 106.355 2.101 RESID 11 (G): H 8.433 8.433 7.477 0.956 RESID 12 (R): C 178.053 178.053 179.010 -0.957 RESID 12 (R): CA 57.504 57.504 59.993 -2.489 RESID 12 (R): CB 30.522 30.522 30.377 0.145 RESID 13 (G): N 108.265 108.265 107.548 0.717 RESID 13 (G): C 175.091 175.091 176.208 -1.117 RESID 13 (G): CA 45.326 45.326 46.827 -1.501 RESID 14 (A): N 123.181 123.181 124.955 -1.774 RESID 14 (A): C 179.173 179.173 180.097 -0.924 RESID 14 (A): CA 55.061 55.061 54.845 0.216 RESID 14 (A): H 9.285 9.285 8.249 1.036 RESID 15 (W): N 116.733 116.733 118.993 -2.260 RESID 15 (W): C 179.425 179.425 178.594 0.831 RESID 15 (W): CA 58.960 58.960 59.467 -0.507 RESID 15 (W): CB 29.529 29.529 30.060 -0.531 RESID 15 (W): H 7.091 7.091 8.401 -1.310 RESID 16 (L): N 118.671 118.671 120.135 -1.464 RESID 16 (L): C 178.461 178.461 179.443 -0.982 RESID 16 (L): CA 58.246 58.246 57.924 0.322 RESID 16 (L): CB 41.369 41.369 41.020 0.349 RESID 16 (L): H 9.180 9.180 8.673 0.507 RESID 17 (L): N 118.515 118.515 121.630 -3.115 RESID 17 (L): C 178.787 178.787 178.982 -0.195 RESID 17 (L): CA 57.832 57.832 58.686 -0.854 RESID 17 (L): CB 41.395 41.395 41.251 0.144 RESID 18 (M): N 120.633 120.633 117.955 2.678 RESID 18 (M): C 180.469 180.469 178.964 1.505 RESID 18 (M): CA 60.277 60.277 58.377 1.900 RESID 18 (M): CB 31.789 31.789 31.626 0.163 RESID 19 (A): N 123.958 123.958 122.440 1.518 RESID 19 (A): C 178.210 178.210 178.883 -0.673 RESID 19 (A): CA 55.468 55.468 55.007 0.461 RESID 19 (A): CB 17.865 17.865 18.386 -0.521 RESID 19 (A): H 9.398 9.398 8.521 0.877 RESID 20 (F): N 118.424 118.424 119.313 -0.889 RESID 20 (F): C 176.674 176.674 177.080 -0.406 RESID 20 (F): CA 62.546 62.546 61.777 0.769 RESID 20 (F): CB 38.697 38.697 39.420 -0.723 RESID 21 (T): N 109.220 109.220 114.707 -5.487 RESID 21 (T): C 174.203 174.203 176.731 -2.528 RESID 21 (T): CA 66.052 66.052 66.696 -0.644 RESID 21 (T): CB 68.956 68.956 68.415 0.541 RESID 22 (A): N 123.662 123.662 125.616 -1.954 RESID 22 (A): C 179.488 179.488 179.571 -0.083 RESID 22 (A): CA 54.847 54.847 54.705 0.143 RESID 22 (A): CB 17.801 17.801 18.500 -0.699 RESID 23 (L): N 118.917 118.917 120.678 -1.761 RESID 23 (L): C 178.028 178.028 178.863 -0.835 RESID 23 (L): CA 57.713 57.713 57.606 0.107 RESID 23 (L): CB 41.506 41.506 40.640 0.866 RESID 23 (L): H 8.581 8.581 8.120 0.461 RESID 24 (A): N 119.931 119.931 121.893 -1.962 RESID 24 (A): C 180.617 180.617 179.233 1.384 RESID 24 (A): CA 55.350 55.350 54.707 0.643 RESID 24 (A): CB 17.583 17.583 18.136 -0.553 RESID 25 (L): N 119.691 119.691 120.096 -0.405 RESID 25 (L): CA 58.078 58.078 57.942 0.136 RESID 25 (L): CB 43.597 43.597 42.132 1.465 RESID 25 (L): H 9.179 9.179 8.594 0.585 RESID 26 (E): N 119.651 119.651 117.277 2.374 RESID 26 (E): C 179.334 179.334 178.606 0.728 RESID 26 (E): CA 59.584 59.584 58.533 1.051 RESID 26 (E): CB 27.202 27.202 29.727 -2.525 RESID 27 (L): N 119.661 119.661 121.343 -1.682 RESID 27 (L): CA 57.887 57.887 57.433 0.454 RESID 27 (L): CB 41.591 41.591 42.487 -0.896 RESID 27 (L): H 9.410 9.410 7.480 1.930 RESID 28 (T): N 118.484 118.484 114.261 4.223 RESID 28 (T): C 175.898 175.898 176.762 -0.864 RESID 28 (T): CA 67.459 67.459 66.156 1.303 RESID 28 (T): CB 67.948 67.948 68.284 -0.336 RESID 29 (A): N 122.643 122.643 124.908 -2.265 RESID 29 (A): C 179.717 179.717 179.019 0.698 RESID 29 (A): CA 55.919 55.919 54.636 1.283 RESID 29 (A): CB 16.837 16.837 18.401 -1.564 RESID 29 (A): H 8.302 8.302 7.334 0.968 RESID 30 (L): N 117.408 117.408 115.340 2.068 RESID 30 (L): C 178.143 178.143 177.115 1.028 RESID 30 (L): CA 57.384 57.384 55.370 2.014 RESID 30 (L): CB 41.679 41.679 42.165 -0.486 RESID 30 (L): H 8.412 8.412 8.129 0.283 RESID 31 (W): N 125.692 125.692 120.315 5.377 RESID 31 (W): C 179.053 179.053 177.793 1.260 RESID 31 (W): CA 59.005 59.005 58.369 0.636 RESID 31 (W): CB 28.142 28.142 30.603 -2.461 RESID 31 (W): H 9.157 9.157 7.928 1.229 RESID 32 (F): N 119.195 119.195 120.961 -1.766 RESID 32 (F): CA 61.557 61.557 60.293 1.264 RESID 32 (F): CB 38.384 38.384 37.077 1.307 RESID 32 (F): H 9.374 9.374 8.813 0.561 RESID 33 (Q): C 177.477 177.477 176.165 1.312 RESID 33 (Q): CA 56.613 56.613 58.354 -1.741 RESID 33 (Q): CB 29.433 29.433 27.949 1.484 RESID 34 (H): N 115.948 115.948 116.884 -0.936 RESID 34 (H): C 175.548 175.548 177.829 -2.281 RESID 34 (H): CA 58.733 58.733 57.983 0.751 RESID 34 (H): CB 32.084 32.084 29.255 2.829 RESID 34 (H): H 9.621 9.621 7.327 2.294 RESID 35 (V): N 116.902 116.902 120.424 -3.522 RESID 35 (V): C 177.853 177.853 176.686 1.167 RESID 35 (V): CA 64.075 64.075 64.282 -0.207 RESID 35 (V): CB 30.626 30.626 31.020 -0.394 RESID 36 (M): N 114.145 114.145 119.015 -4.870 RESID 36 (M): C 175.905 175.905 176.392 -0.487 RESID 36 (M): H 7.605 7.605 7.555 0.050 RESID 37 (L): N 111.740 111.740 115.506 -3.766 RESID 37 (L): H 7.121 7.121 7.199 -0.078 RESID 38 (L): C 176.457 176.457 175.315 1.142 RESID 39 (K): N 121.418 121.418 119.612 1.806 RESID 39 (K): CA 57.471 57.471 56.531 0.940 RESID 39 (K): H 9.359 9.359 8.315 1.044 RESID 40 (P): CA 60.451 60.451 63.041 -2.590 RESID 42 (V): N 118.166 118.166 114.879 3.287 RESID 42 (V): C 179.261 179.261 176.434 2.827 RESID 42 (V): CA 67.223 67.223 63.774 3.449 RESID 42 (V): CB 30.941 30.941 30.509 0.432 RESID 43 (L): N 115.946 115.946 121.825 -5.879 RESID 43 (L): C 178.293 178.293 178.516 -0.223 RESID 43 (L): CA 57.129 57.129 57.427 -0.298 RESID 43 (L): CB 41.030 41.030 41.283 -0.253 RESID 44 (C): N 115.006 115.006 118.327 -3.321 RESID 44 (C): C 177.484 177.484 177.151 0.333 RESID 44 (C): CA 59.760 59.760 61.972 -2.212 RESID 44 (C): CB 30.651 30.651 25.866 4.785 RESID 44 (C): H 7.683 7.683 7.827 -0.144 RESID 45 (I): N 119.384 119.384 120.020 -0.636 RESID 45 (I): C 179.575 179.575 177.502 2.073 RESID 45 (I): CA 62.068 62.068 64.883 -2.815 RESID 45 (I): CB 33.583 33.583 35.768 -2.185 RESID 46 (Y): N 120.126 120.126 120.818 -0.692 RESID 46 (Y): C 178.397 178.397 177.568 0.829 RESID 46 (Y): CA 59.129 59.129 62.140 -3.011 RESID 46 (Y): CB 35.347 35.347 38.261 -2.914 RESID 46 (Y): H 8.958 8.958 8.062 0.896 RESID 47 (E): N 121.779 121.779 118.346 3.433 RESID 47 (E): C 179.907 179.907 179.190 0.717 RESID 47 (E): CA 57.985 57.985 58.270 -0.285 RESID 47 (E): CB 27.290 27.290 29.329 -2.039 RESID 47 (E): H 9.681 9.681 7.634 2.047 RESID 48 (R): N 119.188 119.188 121.008 -1.820 RESID 48 (R): C 181.638 181.638 178.842 2.796 RESID 48 (R): CA 60.299 60.299 58.903 1.396 RESID 48 (R): CB 30.167 30.167 29.682 0.485 RESID 48 (R): H 9.213 9.213 8.428 0.785 RESID 49 (V): N 121.326 121.326 119.545 1.781 RESID 49 (V): C 177.326 177.326 177.568 -0.242 RESID 49 (V): CA 66.624 66.624 66.524 0.100 RESID 49 (V): CB 31.280 31.280 31.003 0.277 RESID 50 (A): N 122.955 122.955 121.812 1.143 RESID 50 (A): C 179.594 179.594 179.567 0.027 RESID 50 (A): CA 55.902 55.902 55.123 0.779 RESID 50 (A): CB 16.623 16.623 18.395 -1.772 RESID 51 (L): N 115.737 115.737 118.309 -2.572 RESID 51 (L): C 177.990 177.990 178.280 -0.290 RESID 51 (L): CA 57.285 57.285 57.972 -0.687 RESID 51 (L): CB 41.369 41.369 41.327 0.042 RESID 52 (F): N 122.707 122.707 118.561 4.146 RESID 52 (F): C 179.142 179.142 178.461 0.681 RESID 52 (F): CA 62.518 62.518 61.075 1.443 RESID 52 (F): CB 38.538 38.538 38.256 0.282 RESID 52 (F): H 8.863 8.863 7.796 1.067 RESID 53 (G): N 110.801 110.801 109.534 1.267 RESID 53 (G): C 175.378 175.378 175.900 -0.522 RESID 53 (G): CA 48.024 48.024 47.399 0.625 RESID 53 (G): H 9.027 9.027 8.311 0.716 RESID 54 (V): N 121.926 121.926 123.739 -1.813 RESID 54 (V): C 177.035 177.035 177.534 -0.499 RESID 54 (V): CA 67.448 67.448 64.670 2.778 RESID 54 (V): CB 31.246 31.246 31.592 -0.346 RESID 54 (V): H 7.948 7.948 8.071 -0.123 RESID 55 (L): N 119.894 119.894 120.664 -0.770 RESID 55 (L): C 178.175 178.175 178.397 -0.222 RESID 55 (L): CA 58.490 58.490 57.979 0.511 RESID 55 (L): CB 42.145 42.145 40.584 1.561 RESID 55 (L): H 8.646 8.646 8.854 -0.208 RESID 56 (G): N 106.262 106.262 107.450 -1.188 RESID 56 (G): C 174.618 174.618 175.647 -1.029 RESID 56 (G): CA 47.533 47.533 47.562 -0.029 RESID 57 (A): N 123.002 123.002 124.649 -1.647 RESID 57 (A): C 178.688 178.688 179.713 -1.025 RESID 57 (A): CA 55.548 55.548 55.226 0.322 RESID 57 (A): CB 18.065 18.065 18.409 -0.344 RESID 58 (A): N 118.866 118.866 121.811 -2.945 RESID 58 (A): C 179.348 179.348 179.902 -0.554 RESID 58 (A): CA 54.763 54.763 55.069 -0.306 RESID 58 (A): CB 17.898 17.898 18.363 -0.465 RESID 58 (A): H 8.674 8.674 7.877 0.797 RESID 59 (L): N 115.384 115.384 118.856 -3.472 RESID 59 (L): C 177.654 177.654 178.950 -1.296 RESID 59 (L): CA 57.387 57.387 57.684 -0.297 RESID 59 (L): CB 41.209 41.209 41.449 -0.240 RESID 60 (I): N 116.140 116.140 117.405 -1.265 RESID 60 (I): C 180.024 180.024 178.614 1.410 RESID 60 (I): CA 64.263 64.263 64.697 -0.434 RESID 60 (I): CB 37.240 37.240 38.315 -1.075 RESID 61 (G): N 110.127 110.127 107.438 2.689 RESID 61 (G): C 173.716 173.716 175.549 -1.833 RESID 61 (G): CA 45.617 45.617 46.724 -1.107 RESID 61 (G): H 9.046 9.046 8.867 0.179 RESID 62 (A): N 118.949 118.949 125.278 -6.329 RESID 62 (A): C 176.192 176.192 179.302 -3.110 RESID 62 (A): CA 53.268 53.268 54.753 -1.485 RESID 62 (A): CB 19.138 19.138 18.585 0.553 RESID 62 (A): H 8.066 8.066 8.021 0.045 RESID 63 (I): N 116.800 116.800 114.288 2.512 RESID 63 (I): CA 66.739 66.739 63.240 3.499 RESID 63 (I): CB 37.947 37.947 37.941 0.006 RESID 64 (A): N 123.957 123.957 120.294 3.663 RESID 64 (A): CA 52.934 52.934 51.117 1.817 RESID 64 (A): CB 19.428 19.428 19.125 0.303 RESID 65 (P): CA 65.350 65.350 62.988 2.362 RESID 66 (K): N 116.618 116.618 118.916 -2.298 RESID 66 (K): C 177.500 177.500 176.512 0.988 RESID 66 (K): CA 56.547 56.547 56.023 0.524 RESID 66 (K): CB 30.522 30.522 33.621 -3.099 RESID 67 (T): CA 60.452 60.452 66.234 -5.782 RESID 67 (T): CB 69.948 69.948 66.698 3.250 RESID 68 (P): C 177.070 177.070 175.540 1.530 RESID 68 (P): CA 63.315 63.315 62.694 0.621 RESID 68 (P): CB 32.458 32.458 31.795 0.663 RESID 69 (L): N 121.517 121.517 122.929 -1.412 RESID 69 (L): C 179.448 179.448 178.191 1.257 RESID 69 (L): CA 57.389 57.389 54.300 3.090 RESID 69 (L): CB 42.737 42.737 41.611 1.126 RESID 69 (L): H 8.882 8.882 8.282 0.600 RESID 70 (R): N 114.028 114.028 119.859 -5.831 RESID 70 (R): C 177.925 177.925 176.657 1.268 RESID 70 (R): CA 58.429 58.429 57.065 1.364 RESID 70 (R): CB 29.391 29.391 28.646 0.745 RESID 70 (R): H 8.202 8.202 7.986 0.216 RESID 71 (Y): N 121.740 121.740 118.225 3.515 RESID 71 (Y): CA 57.374 57.374 59.152 -1.778 RESID 71 (Y): H 8.136 8.136 7.775 0.361 RESID 72 (V): N 118.416 118.416 118.411 0.005 RESID 72 (V): C 177.702 177.702 177.235 0.467 RESID 72 (V): CA 66.098 66.098 65.206 0.892 RESID 72 (V): CB 31.343 31.343 30.849 0.494 RESID 73 (A): N 120.283 120.283 122.224 -1.941 RESID 73 (A): C 179.763 179.763 179.517 0.246 RESID 73 (A): CA 55.785 55.785 55.092 0.693 RESID 73 (A): CB 19.265 19.265 18.826 0.439 RESID 73 (A): H 9.015 9.015 8.001 1.014 RESID 74 (M): N 115.547 115.547 116.967 -1.420 RESID 74 (M): C 177.223 177.223 178.438 -1.215 RESID 74 (M): CA 61.023 61.023 59.279 1.744 RESID 74 (M): CB 33.777 33.777 32.042 1.735 RESID 74 (M): H 8.163 8.163 8.763 -0.600 RESID 75 (V): N 118.690 118.690 119.667 -0.977 RESID 75 (V): C 177.166 177.166 177.954 -0.788 RESID 75 (V): CA 67.581 67.581 66.880 0.701 RESID 75 (V): CB 31.408 31.408 30.948 0.460 RESID 75 (V): H 7.554 7.554 7.853 -0.299 RESID 76 (I): N 118.959 118.959 119.985 -1.026 RESID 76 (I): C 178.680 178.680 177.165 1.515 RESID 76 (I): CA 65.839 65.839 64.920 0.919 RESID 76 (I): CB 38.414 38.414 38.215 0.199 RESID 77 (W): N 125.440 125.440 122.573 2.867 RESID 77 (W): C 177.153 177.153 178.249 -1.096 RESID 77 (W): CA 58.779 58.779 59.583 -0.804 RESID 77 (W): CB 30.494 30.494 29.133 1.361 RESID 77 (W): H 9.515 9.515 8.214 1.301 RESID 78 (L): N 118.968 118.968 121.690 -2.722 RESID 78 (L): C 178.381 178.381 178.743 -0.362 RESID 78 (L): CA 58.041 58.041 58.225 -0.184 RESID 78 (L): CB 43.807 43.807 40.708 3.099 RESID 78 (L): H 9.367 9.367 8.731 0.636 RESID 79 (Y): N 118.181 118.181 120.318 -2.137 RESID 79 (Y): C 176.777 176.777 177.887 -1.110 RESID 79 (Y): CA 62.849 62.849 62.421 0.428 RESID 80 (S): N 114.286 114.286 115.115 -0.829 RESID 80 (S): C 175.943 175.943 176.962 -1.019 RESID 80 (S): CA 63.515 63.515 61.227 2.288 RESID 80 (S): CB 63.941 63.941 63.006 0.935 RESID 81 (A): N 121.070 121.070 125.351 -4.281 RESID 81 (A): C 178.208 178.208 179.231 -1.023 RESID 81 (A): CA 55.224 55.224 55.095 0.129 RESID 81 (A): CB 17.897 17.897 18.674 -0.777 RESID 82 (F): N 117.560 117.560 120.137 -2.577 RESID 82 (F): C 176.975 176.975 177.172 -0.197 RESID 82 (F): CA 62.132 62.132 60.441 1.690 RESID 82 (F): CB 38.497 38.497 39.180 -0.683 RESID 83 (R): N 117.110 117.110 118.862 -1.752 RESID 83 (R): C 178.637 178.637 178.496 0.141 RESID 83 (R): CA 60.291 60.291 58.853 1.438 RESID 83 (R): CB 28.625 28.625 29.212 -0.587 RESID 84 (G): N 105.915 105.915 106.264 -0.349 RESID 84 (G): C 177.091 177.091 175.667 1.424 RESID 84 (G): CA 46.128 46.128 46.463 -0.335 RESID 85 (V): N 124.985 124.985 123.679 1.306 RESID 85 (V): C 176.387 176.387 177.557 -1.170 RESID 85 (V): CA 66.960 66.960 65.198 1.762 RESID 85 (V): CB 31.066 31.066 31.474 -0.408 RESID 86 (Q): N 116.522 116.522 119.054 -2.532 RESID 86 (Q): C 179.586 179.586 178.622 0.964 RESID 86 (Q): CA 59.505 59.505 58.927 0.578 RESID 86 (Q): CB 28.762 28.762 27.741 1.021 RESID 87 (L): N 121.211 121.211 120.124 1.087 RESID 87 (L): C 178.396 178.396 179.682 -1.286 RESID 87 (L): CA 57.847 57.847 56.930 0.917 RESID 87 (L): CB 41.924 41.924 41.661 0.263 RESID 87 (L): H 8.955 8.955 7.519 1.436 RESID 88 (T): N 108.251 108.251 115.163 -6.912 RESID 88 (T): C 180.013 180.013 176.570 3.443 RESID 88 (T): CA 65.112 65.112 66.247 -1.135 RESID 88 (T): CB 68.805 68.805 68.849 -0.044 RESID 88 (T): H 8.764 8.764 8.262 0.502 RESID 89 (Y): N 127.947 127.947 122.535 5.412 RESID 89 (Y): C 177.244 177.244 176.769 0.475 RESID 89 (Y): H 9.868 9.868 8.595 1.273 RESID 90 (E): N 121.163 121.163 117.968 3.195 RESID 90 (E): C 178.671 178.671 178.597 0.074 RESID 90 (E): H 8.515 8.515 8.028 0.487 RESID 91 (H): N 120.459 120.459 118.996 1.463 RESID 91 (H): C 177.605 177.605 176.400 1.205 RESID 91 (H): CA 57.085 57.085 57.791 -0.706 RESID 91 (H): CB 34.128 34.128 29.907 4.221 RESID 91 (H): H 9.102 9.102 7.590 1.512 RESID 92 (T): N 115.463 115.463 114.581 0.882 RESID 92 (T): C 176.189 176.189 175.837 0.352 RESID 92 (T): CA 67.058 67.058 65.714 1.344 RESID 92 (T): CB 68.564 68.564 69.145 -0.581 RESID 92 (T): H 9.550 9.550 7.722 1.828 RESID 93 (M): N 117.153 117.153 120.533 -3.380 RESID 93 (M): C 176.972 176.972 178.303 -1.331 RESID 93 (M): CA 62.369 62.369 56.550 5.819 RESID 93 (M): CB 33.515 33.515 31.473 2.042 RESID 94 (L): N 117.981 117.981 117.523 0.458 RESID 94 (L): CA 57.489 57.489 57.555 -0.066 RESID 94 (L): CB 41.432 41.432 40.879 0.553 RESID 94 (L): H 8.497 8.497 8.468 0.029 RESID 95 (Q): C 178.331 178.331 177.537 0.794 RESID 95 (Q): CA 57.604 57.604 57.273 0.331 RESID 95 (Q): CB 28.200 28.200 28.803 -0.603 RESID 96 (L): N 118.174 118.174 119.308 -1.134 RESID 96 (L): C 177.842 177.842 175.832 2.010 RESID 96 (L): CA 57.747 57.747 55.872 1.875 RESID 96 (L): CB 41.721 41.721 42.285 -0.564 RESID 97 (Y): N 117.359 117.359 117.534 -0.175 RESID 97 (Y): CA 57.581 57.581 55.419 2.162 RESID 97 (Y): H 8.485 8.485 7.737 0.748 RESID 98 (P): CA 63.847 63.847 62.357 1.490 RESID 99 (S): CA 58.145 58.145 54.871 3.274 RESID 99 (S): CB 64.506 64.506 64.798 -0.292 RESID 101 (F): C 174.992 174.992 174.319 0.673 RESID 102 (A): N 120.614 120.614 124.661 -4.047 RESID 102 (A): C 176.810 176.810 177.280 -0.470 RESID 102 (A): CA 54.355 54.355 53.642 0.713 RESID 102 (A): H 7.383 7.383 7.457 -0.074 RESID 103 (T): N 112.507 112.507 112.947 -0.440 RESID 103 (T): C 175.666 175.666 173.213 2.453 RESID 103 (T): CA 59.838 59.838 62.380 -2.542 RESID 103 (T): CB 67.623 67.623 69.514 -1.891 RESID 103 (T): H 9.278 9.278 7.301 1.977 RESID 104 (C): N 122.754 122.754 119.375 3.379 RESID 104 (C): C 174.474 174.474 174.586 -0.112 RESID 104 (C): CA 64.988 64.988 57.118 7.870 RESID 104 (C): CB 42.988 42.988 30.035 12.953 RESID 104 (C): H 9.934 9.934 8.219 1.715 RESID 105 (D): N 121.350 121.350 120.827 0.523 RESID 105 (D): CB 41.030 41.030 40.277 0.753 RESID 105 (D): H 8.153 8.153 8.603 -0.450 RESID 115 (P): CA 61.148 61.148 62.445 -1.297 RESID 115 (P): CB 30.280 30.280 32.526 -2.246 RESID 116 (L): C 178.163 178.163 174.935 3.228 RESID 116 (L): CA 58.746 58.746 55.779 2.967 RESID 116 (L): CB 42.932 42.932 42.837 0.096 RESID 117 (D): N 116.302 116.302 119.203 -2.901 RESID 117 (D): C 177.528 177.528 174.993 2.535 RESID 117 (D): CB 41.252 41.252 42.222 -0.970 RESID 118 (K): N 118.983 118.983 120.962 -1.979 RESID 118 (K): H 7.538 7.538 8.737 -1.199 RESID 119 (W): C 177.867 177.867 176.186 1.681 RESID 120 (V): N 113.149 113.149 111.797 1.352 RESID 120 (V): CA 58.651 58.651 58.837 -0.185 RESID 120 (V): CB 31.821 31.821 32.917 -1.096 RESID 120 (V): H 8.936 8.936 7.825 1.111 RESID 121 (P): C 178.888 178.888 177.255 1.633 RESID 121 (P): CA 65.185 65.185 63.018 2.167 RESID 121 (P): CB 31.781 31.781 31.831 -0.050 RESID 122 (Q): N 116.304 116.304 119.473 -3.169 RESID 122 (Q): C 174.326 174.326 177.084 -2.758 RESID 122 (Q): CA 58.463 58.463 58.461 0.002 RESID 122 (Q): H 9.809 9.809 8.278 1.531 RESID 123 (V): N 113.254 113.254 117.054 -3.800 RESID 123 (V): C 175.777 175.777 176.397 -0.620 RESID 123 (V): CA 61.689 61.689 64.941 -3.252 RESID 123 (V): CB 35.373 35.373 31.496 3.877 RESID 123 (V): H 8.219 8.219 8.300 -0.081 RESID 124 (F): N 112.242 112.242 115.797 -3.555 RESID 124 (F): C 172.759 172.759 173.792 -1.033 RESID 124 (F): CB 39.318 39.318 40.863 -1.545 RESID 125 (V): N 115.233 115.233 115.182 0.051 RESID 125 (V): C 177.034 177.034 174.629 2.405 RESID 125 (V): CA 61.950 61.950 60.941 1.009 RESID 125 (V): CB 33.376 33.376 35.522 -2.146 RESID 125 (V): H 7.799 7.799 8.071 -0.272 RESID 126 (A): N 130.709 130.709 122.892 7.817 RESID 126 (A): C 175.920 175.920 177.335 -1.415 RESID 126 (A): CA 54.493 54.493 52.494 1.999 RESID 126 (A): CB 17.215 17.215 20.295 -3.080 RESID 126 (A): H 9.014 9.014 8.436 0.578 RESID 127 (S): N 112.716 112.716 116.783 -4.067 RESID 127 (S): CA 58.101 58.101 58.941 -0.840 RESID 127 (S): CB 64.539 64.539 62.998 1.541 RESID 127 (S): H 8.145 8.145 8.060 0.085 RESID 128 (G): N 106.487 106.487 114.277 -7.790 RESID 128 (G): C 177.047 177.047 172.830 4.217 RESID 128 (G): CA 46.296 46.296 45.852 0.444 RESID 128 (G): H 8.595 8.595 8.430 0.165 RESID 129 (D): C 177.916 177.916 174.572 3.344 RESID 129 (D): CB 43.975 43.975 41.116 2.859 RESID 130 (C): N 122.984 122.984 119.151 3.833 RESID 130 (C): C 173.312 173.312 174.308 -0.996 RESID 130 (C): CA 64.581 64.581 57.673 6.908 RESID 130 (C): CB 42.879 42.879 29.428 13.451 RESID 130 (C): H 9.948 9.948 8.604 1.344 RESID 131 (A): N 121.534 121.534 123.941 -2.407 RESID 131 (A): CA 52.640 52.640 53.545 -0.905 RESID 131 (A): CB 18.497 18.497 18.235 0.262 RESID 131 (A): H 9.869 9.869 8.452 1.417 RESID 136 (D): C 172.916 172.916 175.696 -2.780 RESID 137 (F): N 117.677 117.677 117.095 0.582 RESID 137 (F): CA 57.310 57.310 58.566 -1.256 RESID 137 (F): CB 42.927 42.927 38.500 4.427 RESID 137 (F): H 8.959 8.959 8.219 0.740 RESID 138 (L): CB 43.547 43.547 41.916 1.631 RESID 139 (G): C 176.262 176.262 174.205 2.057 RESID 139 (G): CA 46.123 46.123 46.749 -0.626 RESID 140 (L): N 124.207 124.207 125.021 -0.814 RESID 140 (L): CB 40.503 40.503 41.754 -1.251 RESID 142 (M): CA 56.442 56.442 57.472 -1.030 RESID 143 (P): CA 63.254 63.254 64.639 -1.385 RESID 144 (Q): C 177.307 177.307 177.228 0.079 RESID 145 (W): N 120.795 120.795 124.586 -3.791 RESID 145 (W): C 178.709 178.709 178.203 0.506 RESID 145 (W): CA 59.535 59.535 60.853 -1.319 RESID 145 (W): CB 29.345 29.345 29.071 0.274 RESID 145 (W): H 8.386 8.386 8.009 0.377 RESID 146 (L): N 118.336 118.336 119.504 -1.168 RESID 146 (L): C 177.115 177.115 179.156 -2.041 RESID 146 (L): CA 57.793 57.793 58.097 -0.304 RESID 146 (L): CB 41.616 41.616 40.935 0.681 RESID 146 (L): H 9.033 9.033 7.715 1.318 RESID 147 (L): N 123.772 123.772 120.495 3.277 RESID 147 (L): C 178.787 178.787 178.828 -0.041 RESID 147 (L): CA 58.052 58.052 58.411 -0.359 RESID 147 (L): CB 41.047 41.047 41.160 -0.113 RESID 147 (L): H 8.480 8.480 8.186 0.294 RESID 148 (G): N 104.457 104.457 107.616 -3.159 RESID 148 (G): C 174.667 174.667 176.214 -1.547 RESID 148 (G): CA 48.102 48.102 47.104 0.998 RESID 149 (I): N 121.815 121.815 122.888 -1.073 RESID 149 (I): C 177.725 177.725 177.581 0.144 RESID 149 (I): CA 65.997 65.997 64.907 1.090 RESID 149 (I): CB 38.262 38.262 37.914 0.348 RESID 150 (F): N 118.894 118.894 117.866 1.028 RESID 150 (F): C 178.929 178.929 177.908 1.021 RESID 150 (F): CA 63.591 63.591 62.131 1.460 RESID 150 (F): CB 38.417 38.417 38.693 -0.276 RESID 151 (I): N 120.535 120.535 121.209 -0.674 RESID 151 (I): C 177.347 177.347 177.362 -0.015 RESID 151 (I): CA 66.478 66.478 64.348 2.130 RESID 151 (I): CB 37.302 37.302 37.714 -0.412 RESID 152 (A): N 122.855 122.855 123.233 -0.378 RESID 152 (A): C 179.165 179.165 180.048 -0.883 RESID 152 (A): CA 56.272 56.272 55.633 0.639 RESID 152 (A): CB 17.993 17.993 17.927 0.066 RESID 153 (Y): N 116.156 116.156 118.373 -2.217 RESID 153 (Y): C 179.682 179.682 178.798 0.884 RESID 153 (Y): CA 64.391 64.391 59.389 5.003 RESID 153 (Y): CB 39.553 39.553 37.628 1.925 RESID 153 (Y): H 8.680 8.680 7.719 0.961 RESID 154 (L): N 122.327 122.327 122.114 0.213 RESID 154 (L): C 177.336 177.336 178.891 -1.555 RESID 154 (L): CA 57.905 57.905 58.936 -1.031 RESID 154 (L): CB 42.009 42.009 42.088 -0.079 RESID 155 (I): N 119.079 119.079 119.516 -0.437 RESID 155 (I): C 177.589 177.589 178.153 -0.564 RESID 155 (I): CA 65.996 65.996 65.420 0.576 RESID 155 (I): CB 38.179 38.179 38.023 0.156 RESID 156 (V): N 117.551 117.551 121.033 -3.482 RESID 156 (V): C 176.163 176.163 177.723 -1.560 RESID 156 (V): CA 67.664 67.664 66.672 0.992 RESID 156 (V): CB 31.694 31.694 31.281 0.413 RESID 157 (A): N 122.470 122.470 122.682 -0.212 RESID 157 (A): C 179.076 179.076 179.797 -0.721 RESID 157 (A): CA 54.803 54.803 55.492 -0.688 RESID 157 (A): CB 16.120 16.120 18.338 -2.218 RESID 158 (V): N 116.045 116.045 119.345 -3.300 RESID 158 (V): C 177.491 177.491 177.867 -0.376 RESID 158 (V): CA 67.160 67.160 66.531 0.629 RESID 158 (V): CB 31.331 31.331 31.892 -0.561 RESID 159 (L): N 116.776 116.776 120.352 -3.576 RESID 159 (L): C 178.312 178.312 178.317 -0.005 RESID 159 (L): CA 57.443 57.443 58.087 -0.644 RESID 159 (L): CB 41.567 41.567 41.843 -0.276 RESID 160 (V): N 118.890 118.890 119.250 -0.360 RESID 160 (V): C 177.508 177.508 177.055 0.453 RESID 160 (V): CA 67.366 67.366 64.931 2.435 RESID 160 (V): CB 31.106 31.106 32.471 -1.365 RESID 161 (V): N 118.360 118.360 115.798 2.562 RESID 161 (V): C 176.607 176.607 176.656 -0.049 RESID 161 (V): CA 67.614 67.614 62.587 5.027 RESID 161 (V): CB 31.646 31.646 32.745 -1.099 N HA C CA CB H RESID 12 (R): ----- ----- -0.957 -2.489 0.145 ----- RESID 13 (G): 0.717 ----- -1.117 -1.501 ----- ----- RESID 14 (A): -1.774 ----- -0.924 0.216 ----- 1.036 RESID 15 (W): -2.260 ----- 0.831 -0.507 -0.531 -1.310 RESID 16 (L): -1.464 ----- -0.982 0.322 0.349 0.507 RESID 17 (L): -3.115 ----- -0.195 -0.854 0.144 ----- RESID 18 (M): 2.678 ----- 1.505 1.900 0.163 ----- RESID 19 (A): 1.518 ----- -0.673 0.461 -0.521 0.877 RESID 20 (F): -0.889 ----- -0.406 0.769 -0.723 ----- RESID 21 (T): -5.487 ----- -2.528 -0.644 0.541 ----- RESID 22 (A): -1.954 ----- -0.083 0.143 -0.699 ----- RESID 23 (L): -1.761 ----- -0.835 0.107 0.866 0.461 RESID 24 (A): -1.962 ----- 1.384 0.643 -0.553 ----- RESID 25 (L): -0.405 ----- ----- 0.136 1.465 0.585 RESID 26 (E): 2.374 ----- 0.728 1.051 -2.525 ----- RESID 27 (L): -1.682 ----- ----- 0.454 -0.896 1.930 RESID 28 (T): 4.223 ----- -0.864 1.303 -0.336 ----- RESID 29 (A): -2.265 ----- 0.698 1.283 -1.564 0.968 RESID 30 (L): 2.068 ----- 1.028 2.014 -0.486 0.283 RESID 31 (W): 5.377 ----- 1.260 0.636 -2.461 1.229 RESID 32 (F): -1.766 ----- ----- 1.264 1.307 0.561 RESID 33 (Q): ----- ----- 1.312 -1.741 1.484 ----- RESID 34 (H): -0.936 ----- -2.281 0.751 2.829 2.294 RESID 35 (V): -3.522 ----- 1.167 -0.207 -0.394 ----- RESID 36 (M): -4.870 ----- -0.487 ----- ----- 0.050 RESID 37 (L): -3.766 ----- ----- ----- ----- -0.078 RESID 38 (L): ----- ----- 1.142 ----- ----- ----- RESID 39 (K): 1.806 ----- ----- 0.940 ----- 1.044 RESID 40 (P): ----- ----- ----- -2.590 ----- ----- RESID 42 (V): 3.287 ----- 2.827 3.449 0.432 ----- RESID 43 (L): -5.879 ----- -0.223 -0.298 -0.253 ----- RESID 44 (C): -3.321 ----- 0.333 -2.212 4.785 -0.144 RESID 45 (I): -0.636 ----- 2.073 -2.815 -2.185 ----- RESID 46 (Y): -0.692 ----- 0.829 -3.011 -2.914 0.896 RESID 47 (E): 3.433 ----- 0.717 -0.285 -2.039 2.047 RESID 48 (R): -1.820 ----- 2.796 1.396 0.485 0.785 RESID 49 (V): 1.781 ----- -0.242 0.100 0.277 ----- RESID 50 (A): 1.143 ----- 0.027 0.779 -1.772 ----- RESID 51 (L): -2.572 ----- -0.290 -0.687 0.042 ----- RESID 52 (F): 4.146 ----- 0.681 1.443 0.282 1.067 RESID 53 (G): 1.267 ----- -0.522 0.625 ----- 0.716 RESID 54 (V): -1.813 ----- -0.499 2.778 -0.346 -0.123 RESID 55 (L): -0.770 ----- -0.222 0.511 1.561 -0.208 RESID 56 (G): -1.188 ----- -1.029 -0.029 ----- ----- RESID 57 (A): -1.647 ----- -1.025 0.322 -0.344 ----- RESID 58 (A): -2.945 ----- -0.554 -0.306 -0.465 0.797 RESID 59 (L): -3.472 ----- -1.296 -0.297 -0.240 ----- RESID 60 (I): -1.265 ----- 1.410 -0.434 -1.075 ----- RESID 61 (G): 2.689 ----- -1.833 -1.107 ----- 0.179 RESID 62 (A): -6.329 ----- -3.110 -1.485 0.553 0.045 RESID 63 (I): 2.512 ----- ----- 3.499 0.006 ----- RESID 64 (A): 3.663 ----- ----- 1.817 0.303 ----- RESID 65 (P): ----- ----- ----- 2.362 ----- ----- RESID 66 (K): -2.298 ----- 0.988 0.524 -3.099 ----- RESID 67 (T): ----- ----- ----- -5.782 3.250 ----- RESID 68 (P): ----- ----- 1.530 0.621 0.663 ----- RESID 69 (L): -1.412 ----- 1.257 3.090 1.126 0.600 RESID 70 (R): -5.831 ----- 1.268 1.364 0.745 0.216 RESID 71 (Y): 3.515 ----- ----- -1.778 ----- 0.361 RESID 72 (V): 0.005 ----- 0.467 0.892 0.494 ----- RESID 73 (A): -1.941 ----- 0.246 0.693 0.439 1.014 RESID 74 (M): -1.420 ----- -1.215 1.744 1.735 -0.600 RESID 75 (V): -0.977 ----- -0.788 0.701 0.460 -0.299 RESID 76 (I): -1.026 ----- 1.515 0.919 0.199 ----- RESID 77 (W): 2.867 ----- -1.096 -0.804 1.361 1.301 RESID 78 (L): -2.722 ----- -0.362 -0.184 3.099 0.636 RESID 79 (Y): -2.137 ----- -1.110 0.428 ----- ----- RESID 80 (S): -0.829 ----- -1.019 2.288 0.935 ----- RESID 81 (A): -4.281 ----- -1.023 0.129 -0.777 ----- RESID 82 (F): -2.577 ----- -0.197 1.690 -0.683 ----- RESID 83 (R): -1.752 ----- 0.141 1.438 -0.587 ----- RESID 84 (G): -0.349 ----- 1.424 -0.335 ----- ----- RESID 85 (V): 1.306 ----- -1.170 1.762 -0.408 ----- RESID 86 (Q): -2.532 ----- 0.964 0.578 1.021 ----- RESID 87 (L): 1.087 ----- -1.286 0.917 0.263 1.436 RESID 88 (T): -6.912 ----- 3.443 -1.135 -0.044 0.502 RESID 89 (Y): 5.412 ----- 0.475 ----- ----- 1.273 RESID 90 (E): 3.195 ----- 0.074 ----- ----- 0.487 RESID 91 (H): 1.463 ----- 1.205 -0.706 4.221 1.512 RESID 92 (T): 0.882 ----- 0.352 1.344 -0.581 1.828 RESID 93 (M): -3.380 ----- -1.331 5.819 2.042 ----- RESID 94 (L): 0.458 ----- ----- -0.066 0.553 0.029 RESID 95 (Q): ----- ----- 0.794 0.331 -0.603 ----- RESID 96 (L): -1.134 ----- 2.010 1.875 -0.564 ----- RESID 97 (Y): -0.175 ----- ----- 2.162 ----- 0.748 RESID 98 (P): ----- ----- ----- 1.490 ----- ----- RESID 99 (S): ----- ----- ----- 3.274 -0.292 ----- RESID 101 (F): ----- ----- 0.673 ----- ----- ----- RESID 102 (A): -4.047 ----- -0.470 0.713 ----- -0.074 RESID 103 (T): -0.440 ----- 2.453 -2.542 -1.891 1.977 RESID 104 (C): 3.379 ----- -0.112 7.870 12.953 1.715 RESID 105 (D): 0.523 ----- ----- ----- 0.753 -0.450 RESID 115 (P): ----- ----- ----- -1.297 -2.246 ----- RESID 116 (L): ----- ----- 3.228 2.967 0.096 ----- RESID 117 (D): -2.901 ----- 2.535 ----- -0.970 ----- RESID 118 (K): -1.979 ----- ----- ----- ----- -1.199 RESID 119 (W): ----- ----- 1.681 ----- ----- ----- RESID 120 (V): 1.352 ----- ----- -0.185 -1.096 1.111 RESID 121 (P): ----- ----- 1.633 2.167 -0.050 ----- RESID 122 (Q): -3.169 ----- -2.758 0.002 ----- 1.531 RESID 123 (V): -3.800 ----- -0.620 -3.252 3.877 -0.081 RESID 124 (F): -3.555 ----- -1.033 ----- -1.545 ----- RESID 125 (V): 0.051 ----- 2.405 1.009 -2.146 -0.272 RESID 126 (A): 7.817 ----- -1.415 1.999 -3.080 0.578 RESID 127 (S): -4.067 ----- ----- -0.840 1.541 0.085 RESID 128 (G): -7.790 ----- 4.217 0.444 ----- 0.165 RESID 129 (D): ----- ----- 3.344 ----- 2.859 ----- RESID 130 (C): 3.833 ----- -0.996 6.908 13.451 1.344 RESID 131 (A): -2.407 ----- ----- -0.905 0.262 1.417 RESID 136 (D): ----- ----- -2.780 ----- ----- ----- RESID 137 (F): 0.582 ----- ----- -1.256 4.427 0.740 RESID 138 (L): ----- ----- ----- ----- 1.631 ----- RESID 139 (G): ----- ----- 2.057 -0.626 ----- ----- RESID 140 (L): -0.814 ----- ----- ----- -1.251 ----- RESID 142 (M): ----- ----- ----- -1.030 ----- ----- RESID 143 (P): ----- ----- ----- -1.385 ----- ----- RESID 144 (Q): ----- ----- 0.079 ----- ----- ----- RESID 145 (W): -3.791 ----- 0.506 -1.319 0.274 0.377 RESID 146 (L): -1.168 ----- -2.041 -0.304 0.681 1.318 RESID 147 (L): 3.277 ----- -0.041 -0.359 -0.113 0.294 RESID 148 (G): -3.159 ----- -1.547 0.998 ----- ----- RESID 149 (I): -1.073 ----- 0.144 1.090 0.348 ----- RESID 150 (F): 1.028 ----- 1.021 1.460 -0.276 ----- RESID 151 (I): -0.674 ----- -0.015 2.130 -0.412 ----- RESID 152 (A): -0.378 ----- -0.883 0.639 0.066 ----- RESID 153 (Y): -2.217 ----- 0.884 5.003 1.925 0.961 RESID 154 (L): 0.213 ----- -1.555 -1.031 -0.079 ----- RESID 155 (I): -0.437 ----- -0.564 0.576 0.156 ----- RESID 156 (V): -3.482 ----- -1.560 0.992 0.413 ----- RESID 157 (A): -0.212 ----- -0.721 -0.688 -2.218 ----- RESID 158 (V): -3.300 ----- -0.376 0.629 -0.561 ----- RESID 159 (L): -3.576 ----- -0.005 -0.644 -0.276 ----- RESID 160 (V): -0.360 ----- 0.453 2.435 -1.365 ----- RESID 161 (V): 2.562 ----- -0.049 5.027 -1.099 ----- DATA CS_STAT_INFO N RMS: 2.895 ppm Count: 113 Average Difference: 0.753 +/- 2.808 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.420 ppm Count: 108 Average Difference: -0.138 +/- 1.420 ppm DATA CS_STAT_INFO CA RMS: 1.981 ppm Count: 118 Average Difference: -0.531 +/- 1.916 ppm DATA CS_STAT_INFO CB RMS: 2.373 ppm Count: 104 Average Difference: -0.334 +/- 2.361 ppm DATA CS_STAT_INFO HN RMS: 0.988 ppm Count: 62 Average Difference: -0.646 +/- 0.753 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 11 (G): N 108.456 108.456 109.418 -0.962 RESID 11 (G): H 8.433 8.433 7.795 0.638 RESID 12 (R): C 178.053 178.053 178.356 -0.303 RESID 12 (R): CA 57.504 57.504 58.320 -0.816 RESID 12 (R): CB 30.522 30.522 30.354 0.168 RESID 13 (G): N 108.265 108.265 108.822 -0.557 RESID 13 (G): C 175.091 175.091 175.658 -0.567 RESID 13 (G): CA 45.326 45.326 46.441 -1.115 RESID 14 (A): N 123.181 123.181 124.869 -1.688 RESID 14 (A): C 179.173 179.173 179.459 -0.286 RESID 14 (A): CA 55.061 55.061 54.845 0.216 RESID 14 (A): H 9.285 9.285 7.832 1.453 RESID 15 (W): N 116.733 116.733 117.348 -0.615 RESID 15 (W): C 179.425 179.425 178.994 0.431 RESID 15 (W): CA 58.960 58.960 60.402 -1.442 RESID 15 (W): CB 29.529 29.529 28.520 1.009 RESID 15 (W): H 7.091 7.091 8.038 -0.947 RESID 16 (L): N 118.671 118.671 119.427 -0.756 RESID 16 (L): C 178.461 178.461 179.222 -0.761 RESID 16 (L): CA 58.246 58.246 58.198 0.048 RESID 16 (L): CB 41.369 41.369 41.770 -0.401 RESID 16 (L): H 9.180 9.180 7.932 1.248 RESID 17 (L): N 118.515 118.515 121.751 -3.236 RESID 17 (L): C 178.787 178.787 178.075 0.712 RESID 17 (L): CA 57.832 57.832 58.372 -0.540 RESID 17 (L): CB 41.395 41.395 41.366 0.029 RESID 18 (M): N 120.633 120.633 118.357 2.276 RESID 18 (M): C 180.469 180.469 178.300 2.169 RESID 18 (M): CA 60.277 60.277 59.059 1.218 RESID 18 (M): CB 31.789 31.789 32.788 -0.999 RESID 19 (A): N 123.958 123.958 122.628 1.330 RESID 19 (A): C 178.210 178.210 178.968 -0.758 RESID 19 (A): CA 55.468 55.468 55.503 -0.035 RESID 19 (A): CB 17.865 17.865 18.393 -0.528 RESID 19 (A): H 9.398 9.398 8.526 0.872 RESID 20 (F): N 118.424 118.424 116.615 1.809 RESID 20 (F): C 176.674 176.674 177.248 -0.574 RESID 20 (F): CA 62.546 62.546 59.565 2.982 RESID 20 (F): CB 38.697 38.697 37.827 0.870 RESID 21 (T): N 109.220 109.220 117.500 -8.280 RESID 21 (T): C 174.203 174.203 176.801 -2.598 RESID 21 (T): CA 66.052 66.052 67.194 -1.141 RESID 21 (T): CB 68.956 68.956 67.650 1.306 RESID 22 (A): N 123.662 123.662 124.305 -0.643 RESID 22 (A): C 179.488 179.488 178.951 0.537 RESID 22 (A): CA 54.847 54.847 54.222 0.625 RESID 22 (A): CB 17.801 17.801 18.448 -0.647 RESID 23 (L): N 118.917 118.917 120.212 -1.295 RESID 23 (L): C 178.028 178.028 179.172 -1.144 RESID 23 (L): CA 57.713 57.713 57.603 0.110 RESID 23 (L): CB 41.506 41.506 41.952 -0.446 RESID 23 (L): H 8.581 8.581 7.867 0.714 RESID 24 (A): N 119.931 119.931 122.140 -2.209 RESID 24 (A): C 180.617 180.617 179.489 1.128 RESID 24 (A): CA 55.350 55.350 55.042 0.307 RESID 24 (A): CB 17.583 17.583 18.610 -1.027 RESID 25 (L): N 119.691 119.691 118.777 0.914 RESID 25 (L): CA 58.078 58.078 57.280 0.798 RESID 25 (L): CB 43.597 43.597 41.533 2.064 RESID 25 (L): H 9.179 9.179 7.962 1.217 RESID 26 (E): N 119.651 119.651 117.134 2.517 RESID 26 (E): C 179.334 179.334 178.444 0.890 RESID 26 (E): CA 59.584 59.584 58.548 1.036 RESID 26 (E): CB 27.202 27.202 29.186 -1.984 RESID 27 (L): N 119.661 119.661 119.126 0.535 RESID 27 (L): CA 57.887 57.887 57.532 0.355 RESID 27 (L): CB 41.591 41.591 42.349 -0.758 RESID 27 (L): H 9.410 9.410 7.414 1.996 RESID 28 (T): N 118.484 118.484 114.298 4.186 RESID 28 (T): C 175.898 175.898 176.707 -0.809 RESID 28 (T): CA 67.459 67.459 66.325 1.134 RESID 28 (T): CB 67.948 67.948 67.898 0.050 RESID 29 (A): N 122.643 122.643 124.877 -2.234 RESID 29 (A): C 179.717 179.717 179.242 0.475 RESID 29 (A): CA 55.919 55.919 54.716 1.203 RESID 29 (A): CB 16.837 16.837 18.071 -1.234 RESID 29 (A): H 8.302 8.302 7.600 0.702 RESID 30 (L): N 117.408 117.408 116.360 1.048 RESID 30 (L): C 178.143 178.143 177.667 0.476 RESID 30 (L): CA 57.384 57.384 55.624 1.760 RESID 30 (L): CB 41.679 41.679 42.354 -0.675 RESID 30 (L): H 8.412 8.412 8.120 0.292 RESID 31 (W): N 125.692 125.692 120.183 5.509 RESID 31 (W): C 179.053 179.053 176.592 2.461 RESID 31 (W): CA 59.005 59.005 60.402 -1.397 RESID 31 (W): CB 28.142 28.142 29.704 -1.562 RESID 31 (W): H 9.157 9.157 7.945 1.212 RESID 32 (F): N 119.195 119.195 118.517 0.678 RESID 32 (F): CA 61.557 61.557 59.928 1.629 RESID 32 (F): CB 38.384 38.384 37.550 0.834 RESID 32 (F): H 9.374 9.374 7.436 1.938 RESID 33 (Q): C 177.477 177.477 174.238 3.239 RESID 33 (Q): CA 56.613 56.613 57.939 -1.326 RESID 33 (Q): CB 29.433 29.433 27.076 2.357 RESID 34 (H): N 115.948 115.948 117.390 -1.442 RESID 34 (H): C 175.548 175.548 177.499 -1.951 RESID 34 (H): CA 58.733 58.733 58.408 0.325 RESID 34 (H): CB 32.084 32.084 29.875 2.209 RESID 34 (H): H 9.621 9.621 7.974 1.647 RESID 35 (V): N 116.902 116.902 119.547 -2.645 RESID 35 (V): C 177.853 177.853 177.366 0.487 RESID 35 (V): CA 64.075 64.075 64.263 -0.188 RESID 35 (V): CB 30.626 30.626 31.468 -0.842 RESID 36 (M): N 114.145 114.145 117.714 -3.569 RESID 36 (M): C 175.905 175.905 174.878 1.027 RESID 36 (M): H 7.605 7.605 7.670 -0.065 RESID 37 (L): N 111.740 111.740 117.273 -5.533 RESID 37 (L): H 7.121 7.121 7.598 -0.477 RESID 38 (L): C 176.457 176.457 174.513 1.944 RESID 39 (K): N 121.418 121.418 118.877 2.541 RESID 39 (K): CA 57.471 57.471 56.809 0.662 RESID 39 (K): H 9.359 9.359 8.403 0.956 RESID 40 (P): CA 60.451 60.451 64.911 -4.460 RESID 42 (V): N 118.166 118.166 115.193 2.973 RESID 42 (V): C 179.261 179.261 176.156 3.105 RESID 42 (V): CA 67.223 67.223 64.481 2.742 RESID 42 (V): CB 30.941 30.941 29.916 1.025 RESID 43 (L): N 115.946 115.946 122.380 -6.434 RESID 43 (L): C 178.293 178.293 178.734 -0.441 RESID 43 (L): CA 57.129 57.129 57.431 -0.302 RESID 43 (L): CB 41.030 41.030 41.527 -0.497 RESID 44 (C): N 115.006 115.006 119.029 -4.023 RESID 44 (C): C 177.484 177.484 177.338 0.146 RESID 44 (C): CA 59.760 59.760 62.310 -2.550 RESID 44 (C): CB 30.651 30.651 25.645 5.006 RESID 44 (C): H 7.683 7.683 8.474 -0.791 RESID 45 (I): N 119.384 119.384 121.242 -1.858 RESID 45 (I): C 179.575 179.575 176.668 2.907 RESID 45 (I): CA 62.068 62.068 65.165 -3.097 RESID 45 (I): CB 33.583 33.583 37.889 -4.306 RESID 46 (Y): N 120.126 120.126 119.593 0.533 RESID 46 (Y): C 178.397 178.397 176.824 1.573 RESID 46 (Y): CA 59.129 59.129 60.720 -1.591 RESID 46 (Y): CB 35.347 35.347 38.594 -3.247 RESID 46 (Y): H 8.958 8.958 7.930 1.028 RESID 47 (E): N 121.779 121.779 117.653 4.126 RESID 47 (E): C 179.907 179.907 178.918 0.989 RESID 47 (E): CA 57.985 57.985 57.569 0.416 RESID 47 (E): CB 27.290 27.290 29.792 -2.502 RESID 47 (E): H 9.681 9.681 8.006 1.675 RESID 48 (R): N 119.188 119.188 121.862 -2.674 RESID 48 (R): C 181.638 181.638 178.290 3.348 RESID 48 (R): CA 60.299 60.299 59.407 0.892 RESID 48 (R): CB 30.167 30.167 30.091 0.076 RESID 48 (R): H 9.213 9.213 8.564 0.649 RESID 49 (V): N 121.326 121.326 118.376 2.950 RESID 49 (V): C 177.326 177.326 177.558 -0.232 RESID 49 (V): CA 66.624 66.624 65.638 0.986 RESID 49 (V): CB 31.280 31.280 30.961 0.319 RESID 50 (A): N 122.955 122.955 122.873 0.082 RESID 50 (A): C 179.594 179.594 179.689 -0.095 RESID 50 (A): CA 55.902 55.902 55.425 0.477 RESID 50 (A): CB 16.623 16.623 18.326 -1.702 RESID 51 (L): N 115.737 115.737 117.347 -1.610 RESID 51 (L): C 177.990 177.990 178.076 -0.086 RESID 51 (L): CA 57.285 57.285 57.678 -0.393 RESID 51 (L): CB 41.369 41.369 39.735 1.634 RESID 52 (F): N 122.707 122.707 120.251 2.456 RESID 52 (F): C 179.142 179.142 177.714 1.428 RESID 52 (F): CA 62.518 62.518 61.810 0.708 RESID 52 (F): CB 38.538 38.538 37.711 0.827 RESID 52 (F): H 8.863 8.863 7.558 1.305 RESID 53 (G): N 110.801 110.801 107.360 3.441 RESID 53 (G): C 175.378 175.378 176.524 -1.146 RESID 53 (G): CA 48.024 48.024 47.328 0.696 RESID 53 (G): H 9.027 9.027 7.879 1.148 RESID 54 (V): N 121.926 121.926 121.985 -0.059 RESID 54 (V): C 177.035 177.035 177.372 -0.337 RESID 54 (V): CA 67.448 67.448 65.165 2.283 RESID 54 (V): CB 31.246 31.246 31.147 0.099 RESID 54 (V): H 7.948 7.948 7.420 0.528 RESID 55 (L): N 119.894 119.894 120.807 -0.913 RESID 55 (L): C 178.175 178.175 178.623 -0.448 RESID 55 (L): CA 58.490 58.490 58.057 0.433 RESID 55 (L): CB 42.145 42.145 40.764 1.381 RESID 55 (L): H 8.646 8.646 9.081 -0.435 RESID 56 (G): N 106.262 106.262 107.180 -0.918 RESID 56 (G): C 174.618 174.618 175.600 -0.982 RESID 56 (G): CA 47.533 47.533 47.706 -0.173 RESID 57 (A): N 123.002 123.002 123.778 -0.776 RESID 57 (A): C 178.688 178.688 179.014 -0.326 RESID 57 (A): CA 55.548 55.548 54.697 0.851 RESID 57 (A): CB 18.065 18.065 18.387 -0.322 RESID 58 (A): N 118.866 118.866 121.049 -2.183 RESID 58 (A): C 179.348 179.348 179.426 -0.078 RESID 58 (A): CA 54.763 54.763 54.222 0.541 RESID 58 (A): CB 17.898 17.898 18.395 -0.497 RESID 58 (A): H 8.674 8.674 7.411 1.263 RESID 59 (L): N 115.384 115.384 119.857 -4.473 RESID 59 (L): C 177.654 177.654 178.566 -0.912 RESID 59 (L): CA 57.387 57.387 57.669 -0.281 RESID 59 (L): CB 41.209 41.209 42.786 -1.577 RESID 60 (I): N 116.140 116.140 116.751 -0.611 RESID 60 (I): C 180.024 180.024 178.282 1.742 RESID 60 (I): CA 64.263 64.263 64.717 -0.454 RESID 60 (I): CB 37.240 37.240 37.917 -0.677 RESID 61 (G): N 110.127 110.127 106.398 3.729 RESID 61 (G): C 173.716 173.716 174.082 -0.366 RESID 61 (G): CA 45.617 45.617 45.143 0.474 RESID 61 (G): H 9.046 9.046 7.953 1.093 RESID 62 (A): N 118.949 118.949 122.516 -3.567 RESID 62 (A): C 176.192 176.192 178.251 -2.059 RESID 62 (A): CA 53.268 53.268 53.024 0.244 RESID 62 (A): CB 19.138 19.138 19.509 -0.371 RESID 62 (A): H 8.066 8.066 7.194 0.872 RESID 63 (I): N 116.800 116.800 118.408 -1.608 RESID 63 (I): CA 66.739 66.739 62.427 4.312 RESID 63 (I): CB 37.947 37.947 36.959 0.988 RESID 64 (A): N 123.957 123.957 121.327 2.630 RESID 64 (A): CA 52.934 52.934 53.746 -0.812 RESID 64 (A): CB 19.428 19.428 16.625 2.803 RESID 65 (P): CA 65.350 65.350 63.554 1.796 RESID 66 (K): N 116.618 116.618 113.355 3.263 RESID 66 (K): C 177.500 177.500 174.926 2.574 RESID 66 (K): CA 56.547 56.547 57.414 -0.867 RESID 66 (K): CB 30.522 30.522 32.319 -1.798 RESID 67 (T): CA 60.452 60.452 62.138 -1.686 RESID 67 (T): CB 69.948 69.948 68.910 1.038 RESID 68 (P): C 177.070 177.070 176.741 0.329 RESID 68 (P): CA 63.315 63.315 61.914 1.401 RESID 68 (P): CB 32.458 32.458 32.331 0.127 RESID 69 (L): N 121.517 121.517 116.566 4.951 RESID 69 (L): C 179.448 179.448 177.119 2.329 RESID 69 (L): CA 57.389 57.389 55.941 1.448 RESID 69 (L): CB 42.737 42.737 41.288 1.449 RESID 69 (L): H 8.882 8.882 7.917 0.965 RESID 70 (R): N 114.028 114.028 118.962 -4.934 RESID 70 (R): C 177.925 177.925 177.135 0.790 RESID 70 (R): CA 58.429 58.429 56.366 2.063 RESID 70 (R): CB 29.391 29.391 29.342 0.049 RESID 70 (R): H 8.202 8.202 7.955 0.247 RESID 71 (Y): N 121.740 121.740 117.862 3.878 RESID 71 (Y): CA 57.374 57.374 56.075 1.299 RESID 71 (Y): H 8.136 8.136 7.197 0.939 RESID 72 (V): N 118.416 118.416 122.327 -3.911 RESID 72 (V): C 177.702 177.702 176.995 0.707 RESID 72 (V): CA 66.098 66.098 64.362 1.736 RESID 72 (V): CB 31.343 31.343 31.653 -0.310 RESID 73 (A): N 120.283 120.283 122.272 -1.989 RESID 73 (A): C 179.763 179.763 179.831 -0.068 RESID 73 (A): CA 55.785 55.785 55.399 0.386 RESID 73 (A): CB 19.265 19.265 18.574 0.691 RESID 73 (A): H 9.015 9.015 8.281 0.734 RESID 74 (M): N 115.547 115.547 117.639 -2.092 RESID 74 (M): C 177.223 177.223 178.661 -1.438 RESID 74 (M): CA 61.023 61.023 56.352 4.671 RESID 74 (M): CB 33.777 33.777 31.022 2.755 RESID 74 (M): H 8.163 8.163 7.852 0.311 RESID 75 (V): N 118.690 118.690 120.596 -1.906 RESID 75 (V): C 177.166 177.166 177.707 -0.541 RESID 75 (V): CA 67.581 67.581 66.019 1.562 RESID 75 (V): CB 31.408 31.408 31.345 0.063 RESID 75 (V): H 7.554 7.554 8.204 -0.650 RESID 76 (I): N 118.959 118.959 120.107 -1.148 RESID 76 (I): C 178.680 178.680 177.033 1.647 RESID 76 (I): CA 65.839 65.839 64.565 1.274 RESID 76 (I): CB 38.414 38.414 37.932 0.482 RESID 77 (W): N 125.440 125.440 121.385 4.055 RESID 77 (W): C 177.153 177.153 178.107 -0.954 RESID 77 (W): CA 58.779 58.779 61.375 -2.596 RESID 77 (W): CB 30.494 30.494 29.969 0.525 RESID 77 (W): H 9.515 9.515 7.887 1.628 RESID 78 (L): N 118.968 118.968 121.785 -2.817 RESID 78 (L): C 178.381 178.381 178.418 -0.037 RESID 78 (L): CA 58.041 58.041 58.839 -0.798 RESID 78 (L): CB 43.807 43.807 41.137 2.670 RESID 78 (L): H 9.367 9.367 8.436 0.931 RESID 79 (Y): N 118.181 118.181 120.117 -1.936 RESID 79 (Y): C 176.777 176.777 177.882 -1.105 RESID 79 (Y): CA 62.849 62.849 61.967 0.882 RESID 80 (S): N 114.286 114.286 115.642 -1.356 RESID 80 (S): C 175.943 175.943 176.932 -0.989 RESID 80 (S): CA 63.515 63.515 61.552 1.963 RESID 80 (S): CB 63.941 63.941 62.903 1.038 RESID 81 (A): N 121.070 121.070 124.040 -2.970 RESID 81 (A): C 178.208 178.208 179.283 -1.075 RESID 81 (A): CA 55.224 55.224 54.986 0.238 RESID 81 (A): CB 17.897 17.897 18.439 -0.543 RESID 82 (F): N 117.560 117.560 120.561 -3.001 RESID 82 (F): C 176.975 176.975 177.275 -0.300 RESID 82 (F): CA 62.132 62.132 61.081 1.051 RESID 82 (F): CB 38.497 38.497 39.129 -0.632 RESID 83 (R): N 117.110 117.110 118.823 -1.713 RESID 83 (R): C 178.637 178.637 178.546 0.091 RESID 83 (R): CA 60.291 60.291 58.778 1.513 RESID 83 (R): CB 28.625 28.625 29.145 -0.520 RESID 84 (G): N 105.915 105.915 106.349 -0.434 RESID 84 (G): C 177.091 177.091 175.737 1.354 RESID 84 (G): CA 46.128 46.128 46.559 -0.431 RESID 85 (V): N 124.985 124.985 123.032 1.953 RESID 85 (V): C 176.387 176.387 177.732 -1.345 RESID 85 (V): CA 66.960 66.960 65.040 1.920 RESID 85 (V): CB 31.066 31.066 31.449 -0.383 RESID 86 (Q): N 116.522 116.522 118.831 -2.309 RESID 86 (Q): C 179.586 179.586 178.731 0.855 RESID 86 (Q): CA 59.505 59.505 58.971 0.534 RESID 86 (Q): CB 28.762 28.762 28.190 0.572 RESID 87 (L): N 121.211 121.211 119.254 1.957 RESID 87 (L): C 178.396 178.396 179.626 -1.230 RESID 87 (L): CA 57.847 57.847 57.553 0.293 RESID 87 (L): CB 41.924 41.924 41.178 0.746 RESID 87 (L): H 8.955 8.955 7.607 1.348 RESID 88 (T): N 108.251 108.251 114.700 -6.449 RESID 88 (T): C 180.013 180.013 176.612 3.401 RESID 88 (T): CA 65.112 65.112 65.858 -0.746 RESID 88 (T): CB 68.805 68.805 68.682 0.123 RESID 88 (T): H 8.764 8.764 7.804 0.960 RESID 89 (Y): N 127.947 127.947 123.103 4.844 RESID 89 (Y): C 177.244 177.244 177.665 -0.421 RESID 89 (Y): H 9.868 9.868 8.247 1.621 RESID 90 (E): N 121.163 121.163 117.662 3.501 RESID 90 (E): C 178.671 178.671 178.592 0.079 RESID 90 (E): H 8.515 8.515 8.027 0.488 RESID 91 (H): N 120.459 120.459 119.793 0.666 RESID 91 (H): C 177.605 177.605 177.633 -0.028 RESID 91 (H): CA 57.085 57.085 59.786 -2.701 RESID 91 (H): CB 34.128 34.128 29.985 4.143 RESID 91 (H): H 9.102 9.102 7.773 1.329 RESID 92 (T): N 115.463 115.463 115.183 0.280 RESID 92 (T): C 176.189 176.189 176.764 -0.575 RESID 92 (T): CA 67.058 67.058 65.560 1.498 RESID 92 (T): CB 68.564 68.564 68.755 -0.191 RESID 92 (T): H 9.550 9.550 8.340 1.210 RESID 93 (M): N 117.153 117.153 122.015 -4.862 RESID 93 (M): C 176.972 176.972 178.804 -1.832 RESID 93 (M): CA 62.369 62.369 57.154 5.215 RESID 93 (M): CB 33.515 33.515 30.773 2.742 RESID 94 (L): N 117.981 117.981 118.088 -0.107 RESID 94 (L): CA 57.489 57.489 57.467 0.022 RESID 94 (L): CB 41.432 41.432 40.710 0.722 RESID 94 (L): H 8.497 8.497 8.582 -0.085 RESID 95 (Q): C 178.331 178.331 176.570 1.761 RESID 95 (Q): CA 57.604 57.604 57.913 -0.308 RESID 95 (Q): CB 28.200 28.200 28.983 -0.783 RESID 96 (L): N 118.174 118.174 114.959 3.215 RESID 96 (L): C 177.842 177.842 175.225 2.617 RESID 96 (L): CA 57.747 57.747 54.480 3.267 RESID 96 (L): CB 41.721 41.721 43.345 -1.624 RESID 97 (Y): N 117.359 117.359 119.347 -1.988 RESID 97 (Y): CA 57.581 57.581 55.972 1.609 RESID 97 (Y): H 8.485 8.485 7.499 0.986 RESID 98 (P): CA 63.847 63.847 63.035 0.812 RESID 99 (S): CA 58.145 58.145 58.599 -0.454 RESID 99 (S): CB 64.506 64.506 62.932 1.574 RESID 101 (F): C 174.992 174.992 176.367 -1.375 RESID 102 (A): N 120.614 120.614 125.665 -5.051 RESID 102 (A): C 176.810 176.810 176.325 0.485 RESID 102 (A): CA 54.355 54.355 52.587 1.768 RESID 102 (A): H 7.383 7.383 6.229 1.154 RESID 103 (T): N 112.507 112.507 114.385 -1.878 RESID 103 (T): C 175.666 175.666 172.963 2.703 RESID 103 (T): CA 59.838 59.838 61.266 -1.428 RESID 103 (T): CB 67.623 67.623 70.879 -3.256 RESID 103 (T): H 9.278 9.278 8.305 0.973 RESID 104 (C): N 122.754 122.754 120.499 2.255 RESID 104 (C): C 174.474 174.474 174.601 -0.127 RESID 104 (C): CA 64.988 64.988 57.783 7.205 RESID 104 (C): CB 42.988 42.988 29.835 13.153 RESID 104 (C): H 9.934 9.934 8.499 1.435 RESID 105 (D): N 121.350 121.350 121.654 -0.304 RESID 105 (D): CB 41.030 41.030 40.326 0.704 RESID 105 (D): H 8.153 8.153 8.823 -0.670 RESID 115 (P): CA 61.148 61.148 63.792 -2.644 RESID 115 (P): CB 30.280 30.280 32.672 -2.392 RESID 116 (L): C 178.163 178.163 175.542 2.621 RESID 116 (L): CA 58.746 58.746 55.548 3.198 RESID 116 (L): CB 42.932 42.932 42.163 0.769 RESID 117 (D): N 116.302 116.302 119.921 -3.619 RESID 117 (D): C 177.528 177.528 176.581 0.947 RESID 117 (D): CB 41.252 41.252 41.206 0.046 RESID 118 (K): N 118.983 118.983 120.512 -1.529 RESID 118 (K): H 7.538 7.538 8.238 -0.700 RESID 119 (W): C 177.867 177.867 176.013 1.854 RESID 120 (V): N 113.149 113.149 113.473 -0.324 RESID 120 (V): CA 58.651 58.651 59.276 -0.625 RESID 120 (V): CB 31.821 31.821 31.858 -0.037 RESID 120 (V): H 8.936 8.936 7.732 1.204 RESID 121 (P): C 178.888 178.888 177.367 1.521 RESID 121 (P): CA 65.185 65.185 63.673 1.512 RESID 121 (P): CB 31.781 31.781 31.945 -0.164 RESID 122 (Q): N 116.304 116.304 116.057 0.247 RESID 122 (Q): C 174.326 174.326 176.702 -2.376 RESID 122 (Q): CA 58.463 58.463 58.016 0.447 RESID 122 (Q): H 9.809 9.809 8.443 1.366 RESID 123 (V): N 113.254 113.254 117.651 -4.397 RESID 123 (V): C 175.777 175.777 176.341 -0.564 RESID 123 (V): CA 61.689 61.689 63.523 -1.834 RESID 123 (V): CB 35.373 35.373 32.002 3.372 RESID 123 (V): H 8.219 8.219 7.400 0.819 RESID 124 (F): N 112.242 112.242 119.086 -6.844 RESID 124 (F): C 172.759 172.759 175.303 -2.544 RESID 124 (F): CB 39.318 39.318 39.122 0.196 RESID 125 (V): N 115.233 115.233 120.641 -5.408 RESID 125 (V): C 177.034 177.034 174.364 2.670 RESID 125 (V): CA 61.950 61.950 61.973 -0.023 RESID 125 (V): CB 33.376 33.376 34.165 -0.789 RESID 125 (V): H 7.799 7.799 8.364 -0.565 RESID 126 (A): N 130.709 130.709 129.481 1.228 RESID 126 (A): C 175.920 175.920 177.405 -1.485 RESID 126 (A): CA 54.493 54.493 52.453 2.040 RESID 126 (A): CB 17.215 17.215 19.583 -2.368 RESID 126 (A): H 9.014 9.014 8.216 0.798 RESID 127 (S): N 112.716 112.716 114.511 -1.795 RESID 127 (S): CA 58.101 58.101 59.678 -1.577 RESID 127 (S): CB 64.539 64.539 63.605 0.934 RESID 127 (S): H 8.145 8.145 8.180 -0.035 RESID 128 (G): N 106.487 106.487 106.722 -0.235 RESID 128 (G): C 177.047 177.047 173.356 3.691 RESID 128 (G): CA 46.296 46.296 45.138 1.158 RESID 128 (G): H 8.595 8.595 8.742 -0.147 RESID 129 (D): C 177.916 177.916 174.589 3.327 RESID 129 (D): CB 43.975 43.975 40.066 3.909 RESID 130 (C): N 122.984 122.984 119.884 3.100 RESID 130 (C): C 173.312 173.312 174.386 -1.074 RESID 130 (C): CA 64.581 64.581 58.002 6.579 RESID 130 (C): CB 42.879 42.879 29.782 13.097 RESID 130 (C): H 9.948 9.948 8.432 1.516 RESID 131 (A): N 121.534 121.534 124.237 -2.703 RESID 131 (A): CA 52.640 52.640 51.550 1.090 RESID 131 (A): CB 18.497 18.497 20.246 -1.749 RESID 131 (A): H 9.869 9.869 8.154 1.715 RESID 136 (D): C 172.916 172.916 176.169 -3.253 RESID 137 (F): N 117.677 117.677 120.873 -3.196 RESID 137 (F): CA 57.310 57.310 59.719 -2.409 RESID 137 (F): CB 42.927 42.927 39.726 3.201 RESID 137 (F): H 8.959 8.959 8.749 0.210 RESID 138 (L): CB 43.547 43.547 42.799 0.748 RESID 139 (G): C 176.262 176.262 173.763 2.499 RESID 139 (G): CA 46.123 46.123 46.486 -0.362 RESID 140 (L): N 124.207 124.207 118.615 5.592 RESID 140 (L): CB 40.503 40.503 45.455 -4.952 RESID 142 (M): CA 56.442 56.442 57.664 -1.222 RESID 143 (P): CA 63.254 63.254 65.126 -1.872 RESID 144 (Q): C 177.307 177.307 178.354 -1.047 RESID 145 (W): N 120.795 120.795 121.092 -0.297 RESID 145 (W): C 178.709 178.709 179.008 -0.299 RESID 145 (W): CA 59.535 59.535 59.067 0.468 RESID 145 (W): CB 29.345 29.345 29.302 0.043 RESID 145 (W): H 8.386 8.386 7.854 0.532 RESID 146 (L): N 118.336 118.336 118.873 -0.537 RESID 146 (L): C 177.115 177.115 178.864 -1.749 RESID 146 (L): CA 57.793 57.793 57.775 0.018 RESID 146 (L): CB 41.616 41.616 41.976 -0.360 RESID 146 (L): H 9.033 9.033 8.863 0.170 RESID 147 (L): N 123.772 123.772 120.808 2.964 RESID 147 (L): C 178.787 178.787 178.554 0.233 RESID 147 (L): CA 58.052 58.052 57.806 0.246 RESID 147 (L): CB 41.047 41.047 40.893 0.154 RESID 147 (L): H 8.480 8.480 7.948 0.532 RESID 148 (G): N 104.457 104.457 108.407 -3.950 RESID 148 (G): C 174.667 174.667 176.126 -1.459 RESID 148 (G): CA 48.102 48.102 47.445 0.657 RESID 149 (I): N 121.815 121.815 122.524 -0.709 RESID 149 (I): C 177.725 177.725 177.383 0.342 RESID 149 (I): CA 65.997 65.997 62.907 3.090 RESID 149 (I): CB 38.262 38.262 38.063 0.199 RESID 150 (F): N 118.894 118.894 119.577 -0.683 RESID 150 (F): C 178.929 178.929 177.725 1.204 RESID 150 (F): CA 63.591 63.591 63.076 0.515 RESID 150 (F): CB 38.417 38.417 38.945 -0.528 RESID 151 (I): N 120.535 120.535 120.083 0.452 RESID 151 (I): C 177.347 177.347 177.480 -0.133 RESID 151 (I): CA 66.478 66.478 65.729 0.749 RESID 151 (I): CB 37.302 37.302 37.626 -0.324 RESID 152 (A): N 122.855 122.855 123.064 -0.209 RESID 152 (A): C 179.165 179.165 179.766 -0.601 RESID 152 (A): CA 56.272 56.272 55.333 0.939 RESID 152 (A): CB 17.993 17.993 17.831 0.162 RESID 153 (Y): N 116.156 116.156 118.734 -2.578 RESID 153 (Y): C 179.682 179.682 177.827 1.855 RESID 153 (Y): CA 64.391 64.391 61.981 2.410 RESID 153 (Y): CB 39.553 39.553 38.482 1.071 RESID 153 (Y): H 8.680 8.680 7.799 0.881 RESID 154 (L): N 122.327 122.327 122.078 0.249 RESID 154 (L): C 177.336 177.336 178.728 -1.392 RESID 154 (L): CA 57.905 57.905 58.626 -0.721 RESID 154 (L): CB 42.009 42.009 42.314 -0.305 RESID 155 (I): N 119.079 119.079 116.430 2.649 RESID 155 (I): C 177.589 177.589 177.689 -0.100 RESID 155 (I): CA 65.996 65.996 65.173 0.823 RESID 155 (I): CB 38.179 38.179 37.461 0.718 RESID 156 (V): N 117.551 117.551 120.955 -3.404 RESID 156 (V): C 176.163 176.163 178.028 -1.865 RESID 156 (V): CA 67.664 67.664 66.322 1.342 RESID 156 (V): CB 31.694 31.694 30.781 0.913 RESID 157 (A): N 122.470 122.470 122.288 0.182 RESID 157 (A): C 179.076 179.076 179.358 -0.282 RESID 157 (A): CA 54.803 54.803 54.956 -0.153 RESID 157 (A): CB 16.120 16.120 18.786 -2.666 RESID 158 (V): N 116.045 116.045 117.668 -1.623 RESID 158 (V): C 177.491 177.491 177.589 -0.098 RESID 158 (V): CA 67.160 67.160 64.925 2.235 RESID 158 (V): CB 31.331 31.331 30.872 0.459 RESID 159 (L): N 116.776 116.776 120.091 -3.315 RESID 159 (L): C 178.312 178.312 178.673 -0.361 RESID 159 (L): CA 57.443 57.443 57.816 -0.373 RESID 159 (L): CB 41.567 41.567 41.433 0.134 RESID 160 (V): N 118.890 118.890 115.194 3.696 RESID 160 (V): C 177.508 177.508 177.341 0.167 RESID 160 (V): CA 67.366 67.366 65.269 2.096 RESID 160 (V): CB 31.106 31.106 32.118 -1.012 RESID 161 (V): N 118.360 118.360 120.680 -2.320 RESID 161 (V): C 176.607 176.607 176.925 -0.318 RESID 161 (V): CA 67.614 67.614 65.430 2.184 RESID 161 (V): CB 31.646 31.646 32.297 -0.651 N HA C CA CB H RESID 12 (R): ----- ----- -0.303 -0.816 0.168 ----- RESID 13 (G): -0.557 ----- -0.567 -1.115 ----- ----- RESID 14 (A): -1.688 ----- -0.286 0.216 ----- 1.453 RESID 15 (W): -0.615 ----- 0.431 -1.442 1.009 -0.947 RESID 16 (L): -0.756 ----- -0.761 0.048 -0.401 1.248 RESID 17 (L): -3.236 ----- 0.712 -0.540 0.029 ----- RESID 18 (M): 2.276 ----- 2.169 1.218 -0.999 ----- RESID 19 (A): 1.330 ----- -0.758 -0.035 -0.528 0.872 RESID 20 (F): 1.809 ----- -0.574 2.982 0.870 ----- RESID 21 (T): -8.280 ----- -2.598 -1.141 1.306 ----- RESID 22 (A): -0.643 ----- 0.537 0.625 -0.647 ----- RESID 23 (L): -1.295 ----- -1.144 0.110 -0.446 0.714 RESID 24 (A): -2.209 ----- 1.128 0.307 -1.027 ----- RESID 25 (L): 0.914 ----- ----- 0.798 2.064 1.217 RESID 26 (E): 2.517 ----- 0.890 1.036 -1.984 ----- RESID 27 (L): 0.535 ----- ----- 0.355 -0.758 1.996 RESID 28 (T): 4.186 ----- -0.809 1.134 0.050 ----- RESID 29 (A): -2.234 ----- 0.475 1.203 -1.234 0.702 RESID 30 (L): 1.048 ----- 0.476 1.760 -0.675 0.292 RESID 31 (W): 5.509 ----- 2.461 -1.397 -1.562 1.212 RESID 32 (F): 0.678 ----- ----- 1.629 0.834 1.938 RESID 33 (Q): ----- ----- 3.239 -1.326 2.357 ----- RESID 34 (H): -1.442 ----- -1.951 0.325 2.209 1.647 RESID 35 (V): -2.645 ----- 0.487 -0.188 -0.842 ----- RESID 36 (M): -3.569 ----- 1.027 ----- ----- -0.065 RESID 37 (L): -5.533 ----- ----- ----- ----- -0.477 RESID 38 (L): ----- ----- 1.944 ----- ----- ----- RESID 39 (K): 2.541 ----- ----- 0.662 ----- 0.956 RESID 40 (P): ----- ----- ----- -4.460 ----- ----- RESID 42 (V): 2.973 ----- 3.105 2.742 1.025 ----- RESID 43 (L): -6.434 ----- -0.441 -0.302 -0.497 ----- RESID 44 (C): -4.023 ----- 0.146 -2.550 5.006 -0.791 RESID 45 (I): -1.858 ----- 2.907 -3.097 -4.306 ----- RESID 46 (Y): 0.533 ----- 1.573 -1.591 -3.247 1.028 RESID 47 (E): 4.126 ----- 0.989 0.416 -2.502 1.675 RESID 48 (R): -2.674 ----- 3.348 0.892 0.076 0.649 RESID 49 (V): 2.950 ----- -0.232 0.986 0.319 ----- RESID 50 (A): 0.082 ----- -0.095 0.477 -1.702 ----- RESID 51 (L): -1.610 ----- -0.086 -0.393 1.634 ----- RESID 52 (F): 2.456 ----- 1.428 0.708 0.827 1.305 RESID 53 (G): 3.441 ----- -1.146 0.696 ----- 1.148 RESID 54 (V): -0.059 ----- -0.337 2.283 0.099 0.528 RESID 55 (L): -0.913 ----- -0.448 0.433 1.381 -0.435 RESID 56 (G): -0.918 ----- -0.982 -0.173 ----- ----- RESID 57 (A): -0.776 ----- -0.326 0.851 -0.322 ----- RESID 58 (A): -2.183 ----- -0.078 0.541 -0.497 1.263 RESID 59 (L): -4.473 ----- -0.912 -0.281 -1.577 ----- RESID 60 (I): -0.611 ----- 1.742 -0.454 -0.677 ----- RESID 61 (G): 3.729 ----- -0.366 0.474 ----- 1.093 RESID 62 (A): -3.567 ----- -2.059 0.244 -0.371 0.872 RESID 63 (I): -1.608 ----- ----- 4.312 0.988 ----- RESID 64 (A): 2.630 ----- ----- -0.812 2.803 ----- RESID 65 (P): ----- ----- ----- 1.796 ----- ----- RESID 66 (K): 3.263 ----- 2.574 -0.867 -1.798 ----- RESID 67 (T): ----- ----- ----- -1.686 1.038 ----- RESID 68 (P): ----- ----- 0.329 1.401 0.127 ----- RESID 69 (L): 4.951 ----- 2.329 1.448 1.449 0.965 RESID 70 (R): -4.934 ----- 0.790 2.063 0.049 0.247 RESID 71 (Y): 3.878 ----- ----- 1.299 ----- 0.939 RESID 72 (V): -3.911 ----- 0.707 1.736 -0.310 ----- RESID 73 (A): -1.989 ----- -0.068 0.386 0.691 0.734 RESID 74 (M): -2.092 ----- -1.438 4.671 2.755 0.311 RESID 75 (V): -1.906 ----- -0.541 1.562 0.063 -0.650 RESID 76 (I): -1.148 ----- 1.647 1.274 0.482 ----- RESID 77 (W): 4.055 ----- -0.954 -2.596 0.525 1.628 RESID 78 (L): -2.817 ----- -0.037 -0.798 2.670 0.931 RESID 79 (Y): -1.936 ----- -1.105 0.882 ----- ----- RESID 80 (S): -1.356 ----- -0.989 1.963 1.038 ----- RESID 81 (A): -2.970 ----- -1.075 0.238 -0.543 ----- RESID 82 (F): -3.001 ----- -0.300 1.051 -0.632 ----- RESID 83 (R): -1.713 ----- 0.091 1.513 -0.520 ----- RESID 84 (G): -0.434 ----- 1.354 -0.431 ----- ----- RESID 85 (V): 1.953 ----- -1.345 1.920 -0.383 ----- RESID 86 (Q): -2.309 ----- 0.855 0.534 0.572 ----- RESID 87 (L): 1.957 ----- -1.230 0.293 0.746 1.348 RESID 88 (T): -6.449 ----- 3.401 -0.746 0.123 0.960 RESID 89 (Y): 4.844 ----- -0.421 ----- ----- 1.621 RESID 90 (E): 3.501 ----- 0.079 ----- ----- 0.488 RESID 91 (H): 0.666 ----- -0.028 -2.701 4.143 1.329 RESID 92 (T): 0.280 ----- -0.575 1.498 -0.191 1.210 RESID 93 (M): -4.862 ----- -1.832 5.215 2.742 ----- RESID 94 (L): -0.107 ----- ----- 0.022 0.722 -0.085 RESID 95 (Q): ----- ----- 1.761 -0.308 -0.783 ----- RESID 96 (L): 3.215 ----- 2.617 3.267 -1.624 ----- RESID 97 (Y): -1.988 ----- ----- 1.609 ----- 0.986 RESID 98 (P): ----- ----- ----- 0.812 ----- ----- RESID 99 (S): ----- ----- ----- -0.454 1.574 ----- RESID 101 (F): ----- ----- -1.375 ----- ----- ----- RESID 102 (A): -5.051 ----- 0.485 1.768 ----- 1.154 RESID 103 (T): -1.878 ----- 2.703 -1.428 -3.256 0.973 RESID 104 (C): 2.255 ----- -0.127 7.205 13.153 1.435 RESID 105 (D): -0.304 ----- ----- ----- 0.704 -0.670 RESID 115 (P): ----- ----- ----- -2.644 -2.392 ----- RESID 116 (L): ----- ----- 2.621 3.198 0.769 ----- RESID 117 (D): -3.619 ----- 0.947 ----- 0.046 ----- RESID 118 (K): -1.529 ----- ----- ----- ----- -0.700 RESID 119 (W): ----- ----- 1.854 ----- ----- ----- RESID 120 (V): -0.324 ----- ----- -0.625 -0.037 1.204 RESID 121 (P): ----- ----- 1.521 1.512 -0.164 ----- RESID 122 (Q): 0.247 ----- -2.376 0.447 ----- 1.366 RESID 123 (V): -4.397 ----- -0.564 -1.834 3.372 0.819 RESID 124 (F): -6.844 ----- -2.544 ----- 0.196 ----- RESID 125 (V): -5.408 ----- 2.670 -0.023 -0.789 -0.565 RESID 126 (A): 1.228 ----- -1.485 2.040 -2.368 0.798 RESID 127 (S): -1.795 ----- ----- -1.577 0.934 -0.035 RESID 128 (G): -0.235 ----- 3.691 1.158 ----- -0.147 RESID 129 (D): ----- ----- 3.327 ----- 3.909 ----- RESID 130 (C): 3.100 ----- -1.074 6.579 13.097 1.516 RESID 131 (A): -2.703 ----- ----- 1.090 -1.749 1.715 RESID 136 (D): ----- ----- -3.253 ----- ----- ----- RESID 137 (F): -3.196 ----- ----- -2.409 3.201 0.210 RESID 138 (L): ----- ----- ----- ----- 0.748 ----- RESID 139 (G): ----- ----- 2.499 -0.362 ----- ----- RESID 140 (L): 5.592 ----- ----- ----- -4.952 ----- RESID 142 (M): ----- ----- ----- -1.222 ----- ----- RESID 143 (P): ----- ----- ----- -1.872 ----- ----- RESID 144 (Q): ----- ----- -1.047 ----- ----- ----- RESID 145 (W): -0.297 ----- -0.299 0.468 0.043 0.532 RESID 146 (L): -0.537 ----- -1.749 0.018 -0.360 0.170 RESID 147 (L): 2.964 ----- 0.233 0.246 0.154 0.532 RESID 148 (G): -3.950 ----- -1.459 0.657 ----- ----- RESID 149 (I): -0.709 ----- 0.342 3.090 0.199 ----- RESID 150 (F): -0.683 ----- 1.204 0.515 -0.528 ----- RESID 151 (I): 0.452 ----- -0.133 0.749 -0.324 ----- RESID 152 (A): -0.209 ----- -0.601 0.939 0.162 ----- RESID 153 (Y): -2.578 ----- 1.855 2.410 1.071 0.881 RESID 154 (L): 0.249 ----- -1.392 -0.721 -0.305 ----- RESID 155 (I): 2.649 ----- -0.100 0.823 0.718 ----- RESID 156 (V): -3.404 ----- -1.865 1.342 0.913 ----- RESID 157 (A): 0.182 ----- -0.282 -0.153 -2.666 ----- RESID 158 (V): -1.623 ----- -0.098 2.235 0.459 ----- RESID 159 (L): -3.315 ----- -0.361 -0.373 0.134 ----- RESID 160 (V): 3.696 ----- 0.167 2.096 -1.012 ----- RESID 161 (V): -2.320 ----- -0.318 2.184 -0.651 ----- DATA CS_STAT_INFO N RMS: 2.951 ppm Count: 113 Average Difference: 0.609 +/- 2.901 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.519 ppm Count: 108 Average Difference: -0.224 +/- 1.510 ppm DATA CS_STAT_INFO CA RMS: 1.848 ppm Count: 118 Average Difference: -0.540 +/- 1.775 ppm DATA CS_STAT_INFO CB RMS: 2.434 ppm Count: 104 Average Difference: -0.340 +/- 2.422 ppm DATA CS_STAT_INFO HN RMS: 1.036 ppm Count: 62 Average Difference: -0.740 +/- 0.730 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 11 (G): N 108.456 108.456 106.889 1.567 RESID 11 (G): H 8.433 8.433 7.814 0.619 RESID 12 (R): C 178.053 178.053 177.955 0.098 RESID 12 (R): CA 57.504 57.504 59.237 -1.733 RESID 12 (R): CB 30.522 30.522 29.686 0.837 RESID 13 (G): N 108.265 108.265 108.995 -0.730 RESID 13 (G): C 175.091 175.091 175.687 -0.596 RESID 13 (G): CA 45.326 45.326 46.453 -1.127 RESID 14 (A): N 123.181 123.181 124.603 -1.422 RESID 14 (A): C 179.173 179.173 179.571 -0.398 RESID 14 (A): CA 55.061 55.061 54.478 0.583 RESID 14 (A): H 9.285 9.285 8.286 0.999 RESID 15 (W): N 116.733 116.733 120.652 -3.919 RESID 15 (W): C 179.425 179.425 177.946 1.479 RESID 15 (W): CA 58.960 58.960 59.996 -1.036 RESID 15 (W): CB 29.529 29.529 29.721 -0.192 RESID 15 (W): H 7.091 7.091 8.719 -1.628 RESID 16 (L): N 118.671 118.671 119.514 -0.843 RESID 16 (L): C 178.461 178.461 179.489 -1.028 RESID 16 (L): CA 58.246 58.246 58.560 -0.314 RESID 16 (L): CB 41.369 41.369 41.325 0.044 RESID 16 (L): H 9.180 9.180 8.806 0.374 RESID 17 (L): N 118.515 118.515 120.690 -2.175 RESID 17 (L): C 178.787 178.787 178.835 -0.048 RESID 17 (L): CA 57.832 57.832 58.644 -0.812 RESID 17 (L): CB 41.395 41.395 41.983 -0.588 RESID 18 (M): N 120.633 120.633 119.172 1.461 RESID 18 (M): C 180.469 180.469 179.276 1.193 RESID 18 (M): CA 60.277 60.277 58.490 1.787 RESID 18 (M): CB 31.789 31.789 32.227 -0.438 RESID 19 (A): N 123.958 123.958 122.349 1.609 RESID 19 (A): C 178.210 178.210 178.917 -0.707 RESID 19 (A): CA 55.468 55.468 55.339 0.129 RESID 19 (A): CB 17.865 17.865 18.467 -0.602 RESID 19 (A): H 9.398 9.398 8.900 0.498 RESID 20 (F): N 118.424 118.424 119.513 -1.089 RESID 20 (F): C 176.674 176.674 177.007 -0.333 RESID 20 (F): CA 62.546 62.546 60.963 1.583 RESID 20 (F): CB 38.697 38.697 39.097 -0.400 RESID 21 (T): N 109.220 109.220 115.816 -6.596 RESID 21 (T): C 174.203 174.203 176.790 -2.587 RESID 21 (T): CA 66.052 66.052 66.757 -0.705 RESID 21 (T): CB 68.956 68.956 68.003 0.953 RESID 22 (A): N 123.662 123.662 125.173 -1.511 RESID 22 (A): C 179.488 179.488 179.539 -0.051 RESID 22 (A): CA 54.847 54.847 54.640 0.207 RESID 22 (A): CB 17.801 17.801 18.528 -0.727 RESID 23 (L): N 118.917 118.917 120.123 -1.206 RESID 23 (L): C 178.028 178.028 179.148 -1.120 RESID 23 (L): CA 57.713 57.713 57.773 -0.060 RESID 23 (L): CB 41.506 41.506 41.076 0.430 RESID 23 (L): H 8.581 8.581 7.919 0.662 RESID 24 (A): N 119.931 119.931 121.595 -1.664 RESID 24 (A): C 180.617 180.617 179.798 0.819 RESID 24 (A): CA 55.350 55.350 54.786 0.564 RESID 24 (A): CB 17.583 17.583 17.811 -0.227 RESID 25 (L): N 119.691 119.691 118.406 1.285 RESID 25 (L): CA 58.078 58.078 57.596 0.482 RESID 25 (L): CB 43.597 43.597 41.843 1.754 RESID 25 (L): H 9.179 9.179 8.446 0.733 RESID 26 (E): N 119.651 119.651 117.387 2.264 RESID 26 (E): C 179.334 179.334 178.560 0.774 RESID 26 (E): CA 59.584 59.584 58.867 0.717 RESID 26 (E): CB 27.202 27.202 28.964 -1.762 RESID 27 (L): N 119.661 119.661 118.810 0.851 RESID 27 (L): CA 57.887 57.887 57.489 0.398 RESID 27 (L): CB 41.591 41.591 42.074 -0.483 RESID 27 (L): H 9.410 9.410 7.600 1.810 RESID 28 (T): N 118.484 118.484 114.484 4.000 RESID 28 (T): C 175.898 175.898 176.412 -0.514 RESID 28 (T): CA 67.459 67.459 65.929 1.530 RESID 28 (T): CB 67.948 67.948 67.844 0.104 RESID 29 (A): N 122.643 122.643 123.888 -1.245 RESID 29 (A): C 179.717 179.717 179.447 0.270 RESID 29 (A): CA 55.919 55.919 54.643 1.276 RESID 29 (A): CB 16.837 16.837 18.044 -1.207 RESID 29 (A): H 8.302 8.302 7.496 0.806 RESID 30 (L): N 117.408 117.408 118.142 -0.734 RESID 30 (L): C 178.143 178.143 177.192 0.951 RESID 30 (L): CA 57.384 57.384 57.518 -0.134 RESID 30 (L): CB 41.679 41.679 41.977 -0.298 RESID 30 (L): H 8.412 8.412 7.989 0.423 RESID 31 (W): N 125.692 125.692 119.542 6.150 RESID 31 (W): C 179.053 179.053 177.611 1.442 RESID 31 (W): CA 59.005 59.005 58.474 0.532 RESID 31 (W): CB 28.142 28.142 29.511 -1.369 RESID 31 (W): H 9.157 9.157 7.456 1.701 RESID 32 (F): N 119.195 119.195 120.020 -0.825 RESID 32 (F): CA 61.557 61.557 61.432 0.125 RESID 32 (F): CB 38.384 38.384 38.005 0.379 RESID 32 (F): H 9.374 9.374 7.263 2.111 RESID 33 (Q): C 177.477 177.477 178.250 -0.773 RESID 33 (Q): CA 56.613 56.613 58.927 -2.314 RESID 33 (Q): CB 29.433 29.433 27.912 1.521 RESID 34 (H): N 115.948 115.948 118.367 -2.419 RESID 34 (H): C 175.548 175.548 177.905 -2.357 RESID 34 (H): CA 58.733 58.733 59.364 -0.631 RESID 34 (H): CB 32.084 32.084 29.909 2.175 RESID 34 (H): H 9.621 9.621 8.521 1.100 RESID 35 (V): N 116.902 116.902 118.729 -1.827 RESID 35 (V): C 177.853 177.853 177.328 0.525 RESID 35 (V): CA 64.075 64.075 65.211 -1.136 RESID 35 (V): CB 30.626 30.626 32.019 -1.393 RESID 36 (M): N 114.145 114.145 117.310 -3.165 RESID 36 (M): C 175.905 175.905 176.537 -0.632 RESID 36 (M): H 7.605 7.605 7.816 -0.211 RESID 37 (L): N 111.740 111.740 122.063 -10.323 RESID 37 (L): H 7.121 7.121 7.628 -0.507 RESID 38 (L): C 176.457 176.457 176.341 0.116 RESID 39 (K): N 121.418 121.418 120.358 1.060 RESID 39 (K): CA 57.471 57.471 55.379 2.092 RESID 39 (K): H 9.359 9.359 8.300 1.059 RESID 40 (P): CA 60.451 60.451 63.094 -2.643 RESID 42 (V): N 118.166 118.166 122.225 -4.059 RESID 42 (V): C 179.261 179.261 175.891 3.370 RESID 42 (V): CA 67.223 67.223 64.833 2.390 RESID 42 (V): CB 30.941 30.941 31.474 -0.533 RESID 43 (L): N 115.946 115.946 122.172 -6.226 RESID 43 (L): C 178.293 178.293 178.427 -0.134 RESID 43 (L): CA 57.129 57.129 57.792 -0.663 RESID 43 (L): CB 41.030 41.030 40.953 0.077 RESID 44 (C): N 115.006 115.006 116.985 -1.979 RESID 44 (C): C 177.484 177.484 176.886 0.598 RESID 44 (C): CA 59.760 59.760 63.659 -3.899 RESID 44 (C): CB 30.651 30.651 25.988 4.663 RESID 44 (C): H 7.683 7.683 7.966 -0.283 RESID 45 (I): N 119.384 119.384 119.428 -0.044 RESID 45 (I): C 179.575 179.575 177.410 2.165 RESID 45 (I): CA 62.068 62.068 65.156 -3.088 RESID 45 (I): CB 33.583 33.583 36.890 -3.307 RESID 46 (Y): N 120.126 120.126 120.219 -0.093 RESID 46 (Y): C 178.397 178.397 177.066 1.331 RESID 46 (Y): CA 59.129 59.129 60.726 -1.597 RESID 46 (Y): CB 35.347 35.347 38.181 -2.834 RESID 46 (Y): H 8.958 8.958 8.539 0.419 RESID 47 (E): N 121.779 121.779 118.268 3.511 RESID 47 (E): C 179.907 179.907 179.328 0.579 RESID 47 (E): CA 57.985 57.985 58.365 -0.380 RESID 47 (E): CB 27.290 27.290 29.830 -2.540 RESID 47 (E): H 9.681 9.681 8.110 1.571 RESID 48 (R): N 119.188 119.188 120.676 -1.488 RESID 48 (R): C 181.638 181.638 178.798 2.840 RESID 48 (R): CA 60.299 60.299 57.981 2.318 RESID 48 (R): CB 30.167 30.167 29.375 0.792 RESID 48 (R): H 9.213 9.213 8.505 0.708 RESID 49 (V): N 121.326 121.326 119.864 1.462 RESID 49 (V): C 177.326 177.326 177.620 -0.294 RESID 49 (V): CA 66.624 66.624 66.251 0.373 RESID 49 (V): CB 31.280 31.280 30.879 0.401 RESID 50 (A): N 122.955 122.955 122.238 0.717 RESID 50 (A): C 179.594 179.594 179.629 -0.035 RESID 50 (A): CA 55.902 55.902 55.112 0.790 RESID 50 (A): CB 16.623 16.623 18.259 -1.636 RESID 51 (L): N 115.737 115.737 118.224 -2.487 RESID 51 (L): C 177.990 177.990 178.156 -0.166 RESID 51 (L): CA 57.285 57.285 58.483 -1.198 RESID 51 (L): CB 41.369 41.369 41.291 0.078 RESID 52 (F): N 122.707 122.707 120.461 2.246 RESID 52 (F): C 179.142 179.142 177.900 1.242 RESID 52 (F): CA 62.518 62.518 61.636 0.882 RESID 52 (F): CB 38.538 38.538 38.988 -0.450 RESID 52 (F): H 8.863 8.863 8.205 0.658 RESID 53 (G): N 110.801 110.801 108.267 2.534 RESID 53 (G): C 175.378 175.378 176.455 -1.077 RESID 53 (G): CA 48.024 48.024 47.579 0.445 RESID 53 (G): H 9.027 9.027 7.934 1.093 RESID 54 (V): N 121.926 121.926 123.309 -1.383 RESID 54 (V): C 177.035 177.035 178.279 -1.244 RESID 54 (V): CA 67.448 67.448 66.300 1.148 RESID 54 (V): CB 31.246 31.246 31.884 -0.638 RESID 54 (V): H 7.948 7.948 8.124 -0.176 RESID 55 (L): N 119.894 119.894 121.267 -1.373 RESID 55 (L): C 178.175 178.175 179.240 -1.065 RESID 55 (L): CA 58.490 58.490 58.117 0.373 RESID 55 (L): CB 42.145 42.145 40.635 1.510 RESID 55 (L): H 8.646 8.646 9.143 -0.497 RESID 56 (G): N 106.262 106.262 106.515 -0.253 RESID 56 (G): C 174.618 174.618 175.862 -1.244 RESID 56 (G): CA 47.533 47.533 47.190 0.344 RESID 57 (A): N 123.002 123.002 124.160 -1.158 RESID 57 (A): C 178.688 178.688 179.124 -0.436 RESID 57 (A): CA 55.548 55.548 54.972 0.576 RESID 57 (A): CB 18.065 18.065 18.634 -0.569 RESID 58 (A): N 118.866 118.866 120.620 -1.754 RESID 58 (A): C 179.348 179.348 179.477 -0.129 RESID 58 (A): CA 54.763 54.763 54.718 0.045 RESID 58 (A): CB 17.898 17.898 19.348 -1.450 RESID 58 (A): H 8.674 8.674 8.089 0.585 RESID 59 (L): N 115.384 115.384 119.973 -4.589 RESID 59 (L): C 177.654 177.654 178.462 -0.808 RESID 59 (L): CA 57.387 57.387 58.124 -0.737 RESID 59 (L): CB 41.209 41.209 41.775 -0.566 RESID 60 (I): N 116.140 116.140 118.053 -1.913 RESID 60 (I): C 180.024 180.024 176.847 3.177 RESID 60 (I): CA 64.263 64.263 63.276 0.987 RESID 60 (I): CB 37.240 37.240 37.801 -0.561 RESID 61 (G): N 110.127 110.127 105.507 4.620 RESID 61 (G): C 173.716 173.716 173.608 0.108 RESID 61 (G): CA 45.617 45.617 44.618 0.999 RESID 61 (G): H 9.046 9.046 7.489 1.557 RESID 62 (A): N 118.949 118.949 124.685 -5.736 RESID 62 (A): C 176.192 176.192 177.920 -1.728 RESID 62 (A): CA 53.268 53.268 53.418 -0.150 RESID 62 (A): CB 19.138 19.138 18.124 1.014 RESID 62 (A): H 8.066 8.066 7.281 0.785 RESID 63 (I): N 116.800 116.800 118.347 -1.547 RESID 63 (I): CA 66.739 66.739 63.282 3.457 RESID 63 (I): CB 37.947 37.947 38.138 -0.191 RESID 64 (A): N 123.957 123.957 119.814 4.143 RESID 64 (A): CA 52.934 52.934 49.266 3.668 RESID 64 (A): CB 19.428 19.428 18.995 0.433 RESID 65 (P): CA 65.350 65.350 62.540 2.810 RESID 66 (K): N 116.618 116.618 119.017 -2.399 RESID 66 (K): C 177.500 177.500 176.497 1.003 RESID 66 (K): CA 56.547 56.547 59.767 -3.220 RESID 66 (K): CB 30.522 30.522 31.926 -1.404 RESID 67 (T): CA 60.452 60.452 61.933 -1.481 RESID 67 (T): CB 69.948 69.948 68.155 1.793 RESID 68 (P): C 177.070 177.070 178.152 -1.082 RESID 68 (P): CA 63.315 63.315 62.965 0.350 RESID 68 (P): CB 32.458 32.458 31.764 0.694 RESID 69 (L): N 121.517 121.517 116.910 4.607 RESID 69 (L): C 179.448 179.448 177.084 2.364 RESID 69 (L): CA 57.389 57.389 57.138 0.251 RESID 69 (L): CB 42.737 42.737 40.203 2.534 RESID 69 (L): H 8.882 8.882 8.182 0.700 RESID 70 (R): N 114.028 114.028 118.357 -4.329 RESID 70 (R): C 177.925 177.925 177.634 0.291 RESID 70 (R): CA 58.429 58.429 56.916 1.512 RESID 70 (R): CB 29.391 29.391 27.540 1.851 RESID 70 (R): H 8.202 8.202 8.368 -0.166 RESID 71 (Y): N 121.740 121.740 117.980 3.760 RESID 71 (Y): CA 57.374 57.374 55.319 2.055 RESID 71 (Y): H 8.136 8.136 7.215 0.921 RESID 72 (V): N 118.416 118.416 123.778 -5.362 RESID 72 (V): C 177.702 177.702 177.004 0.698 RESID 72 (V): CA 66.098 66.098 63.628 2.470 RESID 72 (V): CB 31.343 31.343 31.068 0.275 RESID 73 (A): N 120.283 120.283 122.376 -2.093 RESID 73 (A): C 179.763 179.763 179.576 0.187 RESID 73 (A): CA 55.785 55.785 55.142 0.643 RESID 73 (A): CB 19.265 19.265 18.362 0.903 RESID 73 (A): H 9.015 9.015 7.782 1.233 RESID 74 (M): N 115.547 115.547 117.354 -1.807 RESID 74 (M): C 177.223 177.223 178.731 -1.508 RESID 74 (M): CA 61.023 61.023 56.453 4.570 RESID 74 (M): CB 33.777 33.777 31.215 2.562 RESID 74 (M): H 8.163 8.163 7.675 0.488 RESID 75 (V): N 118.690 118.690 120.091 -1.401 RESID 75 (V): C 177.166 177.166 177.339 -0.173 RESID 75 (V): CA 67.581 67.581 67.141 0.440 RESID 75 (V): CB 31.408 31.408 31.944 -0.536 RESID 75 (V): H 7.554 7.554 8.092 -0.538 RESID 76 (I): N 118.959 118.959 120.028 -1.069 RESID 76 (I): C 178.680 178.680 177.298 1.382 RESID 76 (I): CA 65.839 65.839 64.776 1.063 RESID 76 (I): CB 38.414 38.414 37.935 0.479 RESID 77 (W): N 125.440 125.440 121.750 3.690 RESID 77 (W): C 177.153 177.153 177.966 -0.813 RESID 77 (W): CA 58.779 58.779 60.115 -1.336 RESID 77 (W): CB 30.494 30.494 29.660 0.834 RESID 77 (W): H 9.515 9.515 8.186 1.329 RESID 78 (L): N 118.968 118.968 122.589 -3.621 RESID 78 (L): C 178.381 178.381 177.967 0.414 RESID 78 (L): CA 58.041 58.041 57.443 0.598 RESID 78 (L): CB 43.807 43.807 41.069 2.738 RESID 78 (L): H 9.367 9.367 7.846 1.521 RESID 79 (Y): N 118.181 118.181 120.411 -2.230 RESID 79 (Y): C 176.777 176.777 177.311 -0.534 RESID 79 (Y): CA 62.849 62.849 62.389 0.460 RESID 80 (S): N 114.286 114.286 114.874 -0.588 RESID 80 (S): C 175.943 175.943 176.672 -0.729 RESID 80 (S): CA 63.515 63.515 61.735 1.780 RESID 80 (S): CB 63.941 63.941 62.201 1.740 RESID 81 (A): N 121.070 121.070 123.555 -2.485 RESID 81 (A): C 178.208 178.208 179.151 -0.943 RESID 81 (A): CA 55.224 55.224 54.593 0.631 RESID 81 (A): CB 17.897 17.897 18.097 -0.200 RESID 82 (F): N 117.560 117.560 120.267 -2.707 RESID 82 (F): C 176.975 176.975 176.975 0.000 RESID 82 (F): CA 62.132 62.132 59.831 2.301 RESID 82 (F): CB 38.497 38.497 38.889 -0.392 RESID 83 (R): N 117.110 117.110 119.099 -1.989 RESID 83 (R): C 178.637 178.637 178.245 0.392 RESID 83 (R): CA 60.291 60.291 58.949 1.342 RESID 83 (R): CB 28.625 28.625 29.635 -1.010 RESID 84 (G): N 105.915 105.915 106.866 -0.951 RESID 84 (G): C 177.091 177.091 175.448 1.643 RESID 84 (G): CA 46.128 46.128 46.589 -0.461 RESID 85 (V): N 124.985 124.985 123.146 1.839 RESID 85 (V): C 176.387 176.387 178.300 -1.913 RESID 85 (V): CA 66.960 66.960 65.887 1.073 RESID 85 (V): CB 31.066 31.066 31.548 -0.482 RESID 86 (Q): N 116.522 116.522 118.603 -2.081 RESID 86 (Q): C 179.586 179.586 178.891 0.695 RESID 86 (Q): CA 59.505 59.505 58.798 0.707 RESID 86 (Q): CB 28.762 28.762 28.099 0.663 RESID 87 (L): N 121.211 121.211 118.844 2.367 RESID 87 (L): C 178.396 178.396 179.276 -0.880 RESID 87 (L): CA 57.847 57.847 57.378 0.469 RESID 87 (L): CB 41.924 41.924 41.355 0.569 RESID 87 (L): H 8.955 8.955 7.667 1.288 RESID 88 (T): N 108.251 108.251 114.399 -6.148 RESID 88 (T): C 180.013 180.013 176.619 3.394 RESID 88 (T): CA 65.112 65.112 65.403 -0.291 RESID 88 (T): CB 68.805 68.805 68.823 -0.019 RESID 88 (T): H 8.764 8.764 8.417 0.347 RESID 89 (Y): N 127.947 127.947 123.163 4.784 RESID 89 (Y): C 177.244 177.244 176.955 0.289 RESID 89 (Y): H 9.868 9.868 8.705 1.163 RESID 90 (E): N 121.163 121.163 119.382 1.781 RESID 90 (E): C 178.671 178.671 178.528 0.143 RESID 90 (E): H 8.515 8.515 8.017 0.498 RESID 91 (H): N 120.459 120.459 118.420 2.039 RESID 91 (H): C 177.605 177.605 177.606 -0.001 RESID 91 (H): CA 57.085 57.085 58.888 -1.802 RESID 91 (H): CB 34.128 34.128 30.046 4.082 RESID 91 (H): H 9.102 9.102 7.879 1.223 RESID 92 (T): N 115.463 115.463 116.329 -0.866 RESID 92 (T): C 176.189 176.189 176.430 -0.241 RESID 92 (T): CA 67.058 67.058 65.960 1.098 RESID 92 (T): CB 68.564 68.564 68.551 0.013 RESID 92 (T): H 9.550 9.550 8.047 1.503 RESID 93 (M): N 117.153 117.153 121.600 -4.447 RESID 93 (M): C 176.972 176.972 178.127 -1.155 RESID 93 (M): CA 62.369 62.369 57.561 4.808 RESID 93 (M): CB 33.515 33.515 31.748 1.767 RESID 94 (L): N 117.981 117.981 116.633 1.348 RESID 94 (L): CA 57.489 57.489 58.010 -0.521 RESID 94 (L): CB 41.432 41.432 41.170 0.262 RESID 94 (L): H 8.497 8.497 8.125 0.372 RESID 95 (Q): C 178.331 178.331 178.360 -0.029 RESID 95 (Q): CA 57.604 57.604 57.651 -0.047 RESID 95 (Q): CB 28.200 28.200 28.671 -0.471 RESID 96 (L): N 118.174 118.174 119.194 -1.020 RESID 96 (L): C 177.842 177.842 176.412 1.430 RESID 96 (L): CA 57.747 57.747 56.589 1.158 RESID 96 (L): CB 41.721 41.721 42.070 -0.349 RESID 97 (Y): N 117.359 117.359 113.536 3.823 RESID 97 (Y): CA 57.581 57.581 54.973 2.608 RESID 97 (Y): H 8.485 8.485 7.764 0.721 RESID 98 (P): CA 63.847 63.847 62.017 1.830 RESID 99 (S): CA 58.145 58.145 57.069 1.076 RESID 99 (S): CB 64.506 64.506 61.995 2.511 RESID 101 (F): C 174.992 174.992 174.959 0.033 RESID 102 (A): N 120.614 120.614 127.283 -6.669 RESID 102 (A): C 176.810 176.810 177.586 -0.776 RESID 102 (A): CA 54.355 54.355 52.290 2.065 RESID 102 (A): H 7.383 7.383 8.379 -0.996 RESID 103 (T): N 112.507 112.507 116.624 -4.117 RESID 103 (T): C 175.666 175.666 173.997 1.669 RESID 103 (T): CA 59.838 59.838 63.313 -3.475 RESID 103 (T): CB 67.623 67.623 68.952 -1.329 RESID 103 (T): H 9.278 9.278 8.201 1.077 RESID 104 (C): N 122.754 122.754 124.758 -2.004 RESID 104 (C): C 174.474 174.474 173.998 0.476 RESID 104 (C): CA 64.988 64.988 56.586 8.402 RESID 104 (C): CB 42.988 42.988 28.198 14.790 RESID 104 (C): H 9.934 9.934 8.661 1.273 RESID 105 (D): N 121.350 121.350 122.590 -1.240 RESID 105 (D): CB 41.030 41.030 42.981 -1.951 RESID 105 (D): H 8.153 8.153 8.136 0.017 RESID 115 (P): CA 61.148 61.148 62.754 -1.606 RESID 115 (P): CB 30.280 30.280 32.154 -1.874 RESID 116 (L): C 178.163 178.163 177.348 0.815 RESID 116 (L): CA 58.746 58.746 55.572 3.174 RESID 116 (L): CB 42.932 42.932 42.467 0.465 RESID 117 (D): N 116.302 116.302 117.260 -0.958 RESID 117 (D): C 177.528 177.528 176.935 0.593 RESID 117 (D): CB 41.252 41.252 39.142 2.110 RESID 118 (K): N 118.983 118.983 119.243 -0.260 RESID 118 (K): H 7.538 7.538 7.957 -0.419 RESID 119 (W): C 177.867 177.867 175.980 1.887 RESID 120 (V): N 113.149 113.149 115.613 -2.464 RESID 120 (V): CA 58.651 58.651 59.393 -0.742 RESID 120 (V): CB 31.821 31.821 33.193 -1.372 RESID 120 (V): H 8.936 8.936 7.650 1.286 RESID 121 (P): C 178.888 178.888 178.166 0.722 RESID 121 (P): CA 65.185 65.185 64.167 1.018 RESID 121 (P): CB 31.781 31.781 32.188 -0.407 RESID 122 (Q): N 116.304 116.304 117.955 -1.651 RESID 122 (Q): C 174.326 174.326 177.444 -3.118 RESID 122 (Q): CA 58.463 58.463 58.702 -0.239 RESID 122 (Q): H 9.809 9.809 8.414 1.395 RESID 123 (V): N 113.254 113.254 117.638 -4.384 RESID 123 (V): C 175.777 175.777 175.787 -0.010 RESID 123 (V): CA 61.689 61.689 64.676 -2.987 RESID 123 (V): CB 35.373 35.373 31.668 3.705 RESID 123 (V): H 8.219 8.219 8.203 0.016 RESID 124 (F): N 112.242 112.242 116.450 -4.208 RESID 124 (F): C 172.759 172.759 173.873 -1.114 RESID 124 (F): CB 39.318 39.318 39.263 0.055 RESID 125 (V): N 115.233 115.233 114.749 0.484 RESID 125 (V): C 177.034 177.034 174.326 2.708 RESID 125 (V): CA 61.950 61.950 60.598 1.352 RESID 125 (V): CB 33.376 33.376 35.646 -2.270 RESID 125 (V): H 7.799 7.799 7.674 0.125 RESID 126 (A): N 130.709 130.709 124.041 6.668 RESID 126 (A): C 175.920 175.920 176.477 -0.557 RESID 126 (A): CA 54.493 54.493 52.157 2.336 RESID 126 (A): CB 17.215 17.215 20.542 -3.327 RESID 126 (A): H 9.014 9.014 8.320 0.694 RESID 127 (S): N 112.716 112.716 111.144 1.572 RESID 127 (S): CA 58.101 58.101 57.664 0.437 RESID 127 (S): CB 64.539 64.539 64.562 -0.023 RESID 127 (S): H 8.145 8.145 7.971 0.174 RESID 128 (G): N 106.487 106.487 107.177 -0.690 RESID 128 (G): C 177.047 177.047 173.298 3.749 RESID 128 (G): CA 46.296 46.296 45.702 0.594 RESID 128 (G): H 8.595 8.595 8.484 0.111 RESID 129 (D): C 177.916 177.916 174.956 2.960 RESID 129 (D): CB 43.975 43.975 42.197 1.778 RESID 130 (C): N 122.984 122.984 118.798 4.186 RESID 130 (C): C 173.312 173.312 174.546 -1.234 RESID 130 (C): CA 64.581 64.581 58.058 6.523 RESID 130 (C): CB 42.879 42.879 28.869 14.010 RESID 130 (C): H 9.948 9.948 8.500 1.448 RESID 131 (A): N 121.534 121.534 123.885 -2.351 RESID 131 (A): CA 52.640 52.640 53.046 -0.406 RESID 131 (A): CB 18.497 18.497 19.440 -0.943 RESID 131 (A): H 9.869 9.869 8.290 1.579 RESID 136 (D): C 172.916 172.916 174.392 -1.476 RESID 137 (F): N 117.677 117.677 116.069 1.608 RESID 137 (F): CA 57.310 57.310 56.612 0.698 RESID 137 (F): CB 42.927 42.927 39.870 3.057 RESID 137 (F): H 8.959 8.959 7.400 1.559 RESID 138 (L): CB 43.547 43.547 40.716 2.831 RESID 139 (G): C 176.262 176.262 173.435 2.827 RESID 139 (G): CA 46.123 46.123 45.239 0.884 RESID 140 (L): N 124.207 124.207 118.917 5.290 RESID 140 (L): CB 40.503 40.503 41.962 -1.458 RESID 142 (M): CA 56.442 56.442 57.447 -1.005 RESID 143 (P): CA 63.254 63.254 66.379 -3.125 RESID 144 (Q): C 177.307 177.307 178.532 -1.225 RESID 145 (W): N 120.795 120.795 120.691 0.104 RESID 145 (W): C 178.709 178.709 178.951 -0.242 RESID 145 (W): CA 59.535 59.535 59.347 0.188 RESID 145 (W): CB 29.345 29.345 29.284 0.061 RESID 145 (W): H 8.386 8.386 7.349 1.037 RESID 146 (L): N 118.336 118.336 119.346 -1.010 RESID 146 (L): C 177.115 177.115 179.037 -1.922 RESID 146 (L): CA 57.793 57.793 58.024 -0.231 RESID 146 (L): CB 41.616 41.616 41.295 0.321 RESID 146 (L): H 9.033 9.033 8.573 0.460 RESID 147 (L): N 123.772 123.772 118.849 4.923 RESID 147 (L): C 178.787 178.787 179.051 -0.264 RESID 147 (L): CA 58.052 58.052 57.897 0.155 RESID 147 (L): CB 41.047 41.047 40.395 0.652 RESID 147 (L): H 8.480 8.480 7.632 0.848 RESID 148 (G): N 104.457 104.457 107.824 -3.367 RESID 148 (G): C 174.667 174.667 176.464 -1.797 RESID 148 (G): CA 48.102 48.102 47.369 0.733 RESID 149 (I): N 121.815 121.815 120.600 1.215 RESID 149 (I): C 177.725 177.725 176.997 0.728 RESID 149 (I): CA 65.997 65.997 64.538 1.459 RESID 149 (I): CB 38.262 38.262 37.743 0.519 RESID 150 (F): N 118.894 118.894 118.337 0.557 RESID 150 (F): C 178.929 178.929 177.576 1.353 RESID 150 (F): CA 63.591 63.591 62.284 1.307 RESID 150 (F): CB 38.417 38.417 38.706 -0.289 RESID 151 (I): N 120.535 120.535 119.888 0.647 RESID 151 (I): C 177.347 177.347 177.520 -0.173 RESID 151 (I): CA 66.478 66.478 64.998 1.480 RESID 151 (I): CB 37.302 37.302 37.534 -0.232 RESID 152 (A): N 122.855 122.855 123.551 -0.696 RESID 152 (A): C 179.165 179.165 179.745 -0.580 RESID 152 (A): CA 56.272 56.272 55.469 0.803 RESID 152 (A): CB 17.993 17.993 17.964 0.029 RESID 153 (Y): N 116.156 116.156 118.563 -2.407 RESID 153 (Y): C 179.682 179.682 178.082 1.600 RESID 153 (Y): CA 64.391 64.391 60.286 4.105 RESID 153 (Y): CB 39.553 39.553 37.949 1.604 RESID 153 (Y): H 8.680 8.680 8.042 0.638 RESID 154 (L): N 122.327 122.327 121.732 0.595 RESID 154 (L): C 177.336 177.336 178.804 -1.468 RESID 154 (L): CA 57.905 57.905 57.922 -0.017 RESID 154 (L): CB 42.009 42.009 41.392 0.617 RESID 155 (I): N 119.079 119.079 119.648 -0.569 RESID 155 (I): C 177.589 177.589 178.246 -0.657 RESID 155 (I): CA 65.996 65.996 65.536 0.460 RESID 155 (I): CB 38.179 38.179 37.910 0.269 RESID 156 (V): N 117.551 117.551 120.201 -2.650 RESID 156 (V): C 176.163 176.163 177.767 -1.604 RESID 156 (V): CA 67.664 67.664 66.571 1.093 RESID 156 (V): CB 31.694 31.694 30.988 0.706 RESID 157 (A): N 122.470 122.470 122.004 0.466 RESID 157 (A): C 179.076 179.076 179.843 -0.767 RESID 157 (A): CA 54.803 54.803 55.662 -0.859 RESID 157 (A): CB 16.120 16.120 18.265 -2.144 RESID 158 (V): N 116.045 116.045 116.790 -0.745 RESID 158 (V): C 177.491 177.491 177.687 -0.196 RESID 158 (V): CA 67.160 67.160 65.797 1.363 RESID 158 (V): CB 31.331 31.331 31.563 -0.232 RESID 159 (L): N 116.776 116.776 120.293 -3.517 RESID 159 (L): C 178.312 178.312 178.730 -0.418 RESID 159 (L): CA 57.443 57.443 58.208 -0.765 RESID 159 (L): CB 41.567 41.567 41.501 0.066 RESID 160 (V): N 118.890 118.890 118.526 0.364 RESID 160 (V): C 177.508 177.508 177.235 0.273 RESID 160 (V): CA 67.366 67.366 65.410 1.956 RESID 160 (V): CB 31.106 31.106 32.382 -1.276 RESID 161 (V): N 118.360 118.360 118.629 -0.269 RESID 161 (V): C 176.607 176.607 175.740 0.867 RESID 161 (V): CA 67.614 67.614 62.342 5.272 RESID 161 (V): CB 31.646 31.646 32.878 -1.232 N HA C CA CB H RESID 12 (R): ----- ----- 0.098 -1.733 0.837 ----- RESID 13 (G): -0.730 ----- -0.596 -1.127 ----- ----- RESID 14 (A): -1.422 ----- -0.398 0.583 ----- 0.999 RESID 15 (W): -3.919 ----- 1.479 -1.036 -0.192 -1.628 RESID 16 (L): -0.843 ----- -1.028 -0.314 0.044 0.374 RESID 17 (L): -2.175 ----- -0.048 -0.812 -0.588 ----- RESID 18 (M): 1.461 ----- 1.193 1.787 -0.438 ----- RESID 19 (A): 1.609 ----- -0.707 0.129 -0.602 0.498 RESID 20 (F): -1.089 ----- -0.333 1.583 -0.400 ----- RESID 21 (T): -6.596 ----- -2.587 -0.705 0.953 ----- RESID 22 (A): -1.511 ----- -0.051 0.207 -0.727 ----- RESID 23 (L): -1.206 ----- -1.120 -0.060 0.430 0.662 RESID 24 (A): -1.664 ----- 0.819 0.564 -0.227 ----- RESID 25 (L): 1.285 ----- ----- 0.482 1.754 0.733 RESID 26 (E): 2.264 ----- 0.774 0.717 -1.762 ----- RESID 27 (L): 0.851 ----- ----- 0.398 -0.483 1.810 RESID 28 (T): 4.000 ----- -0.514 1.530 0.104 ----- RESID 29 (A): -1.245 ----- 0.270 1.276 -1.207 0.806 RESID 30 (L): -0.734 ----- 0.951 -0.134 -0.298 0.423 RESID 31 (W): 6.150 ----- 1.442 0.532 -1.369 1.701 RESID 32 (F): -0.825 ----- ----- 0.125 0.379 2.111 RESID 33 (Q): ----- ----- -0.773 -2.314 1.521 ----- RESID 34 (H): -2.419 ----- -2.357 -0.631 2.175 1.100 RESID 35 (V): -1.827 ----- 0.525 -1.136 -1.393 ----- RESID 36 (M): -3.165 ----- -0.632 ----- ----- -0.211 RESID 37 (L): -10.323 ----- ----- ----- ----- -0.507 RESID 38 (L): ----- ----- 0.116 ----- ----- ----- RESID 39 (K): 1.060 ----- ----- 2.092 ----- 1.059 RESID 40 (P): ----- ----- ----- -2.643 ----- ----- RESID 42 (V): -4.059 ----- 3.370 2.390 -0.533 ----- RESID 43 (L): -6.226 ----- -0.134 -0.663 0.077 ----- RESID 44 (C): -1.979 ----- 0.598 -3.899 4.663 -0.283 RESID 45 (I): -0.044 ----- 2.165 -3.088 -3.307 ----- RESID 46 (Y): -0.093 ----- 1.331 -1.597 -2.834 0.419 RESID 47 (E): 3.511 ----- 0.579 -0.380 -2.540 1.571 RESID 48 (R): -1.488 ----- 2.840 2.318 0.792 0.708 RESID 49 (V): 1.462 ----- -0.294 0.373 0.401 ----- RESID 50 (A): 0.717 ----- -0.035 0.790 -1.636 ----- RESID 51 (L): -2.487 ----- -0.166 -1.198 0.078 ----- RESID 52 (F): 2.246 ----- 1.242 0.882 -0.450 0.658 RESID 53 (G): 2.534 ----- -1.077 0.445 ----- 1.093 RESID 54 (V): -1.383 ----- -1.244 1.148 -0.638 -0.176 RESID 55 (L): -1.373 ----- -1.065 0.373 1.510 -0.497 RESID 56 (G): -0.253 ----- -1.244 0.344 ----- ----- RESID 57 (A): -1.158 ----- -0.436 0.576 -0.569 ----- RESID 58 (A): -1.754 ----- -0.129 0.045 -1.450 0.585 RESID 59 (L): -4.589 ----- -0.808 -0.737 -0.566 ----- RESID 60 (I): -1.913 ----- 3.177 0.987 -0.561 ----- RESID 61 (G): 4.620 ----- 0.108 0.999 ----- 1.557 RESID 62 (A): -5.736 ----- -1.728 -0.150 1.014 0.785 RESID 63 (I): -1.547 ----- ----- 3.457 -0.191 ----- RESID 64 (A): 4.143 ----- ----- 3.668 0.433 ----- RESID 65 (P): ----- ----- ----- 2.810 ----- ----- RESID 66 (K): -2.399 ----- 1.003 -3.220 -1.404 ----- RESID 67 (T): ----- ----- ----- -1.481 1.793 ----- RESID 68 (P): ----- ----- -1.082 0.350 0.694 ----- RESID 69 (L): 4.607 ----- 2.364 0.251 2.534 0.700 RESID 70 (R): -4.329 ----- 0.291 1.512 1.851 -0.166 RESID 71 (Y): 3.760 ----- ----- 2.055 ----- 0.921 RESID 72 (V): -5.362 ----- 0.698 2.470 0.275 ----- RESID 73 (A): -2.093 ----- 0.187 0.643 0.903 1.233 RESID 74 (M): -1.807 ----- -1.508 4.570 2.562 0.488 RESID 75 (V): -1.401 ----- -0.173 0.440 -0.536 -0.538 RESID 76 (I): -1.069 ----- 1.382 1.063 0.479 ----- RESID 77 (W): 3.690 ----- -0.813 -1.336 0.834 1.329 RESID 78 (L): -3.621 ----- 0.414 0.598 2.738 1.521 RESID 79 (Y): -2.230 ----- -0.534 0.460 ----- ----- RESID 80 (S): -0.588 ----- -0.729 1.780 1.740 ----- RESID 81 (A): -2.485 ----- -0.943 0.631 -0.200 ----- RESID 82 (F): -2.707 ----- 0.000 2.301 -0.392 ----- RESID 83 (R): -1.989 ----- 0.392 1.342 -1.010 ----- RESID 84 (G): -0.951 ----- 1.643 -0.461 ----- ----- RESID 85 (V): 1.839 ----- -1.913 1.073 -0.482 ----- RESID 86 (Q): -2.081 ----- 0.695 0.707 0.663 ----- RESID 87 (L): 2.367 ----- -0.880 0.469 0.569 1.288 RESID 88 (T): -6.148 ----- 3.394 -0.291 -0.019 0.347 RESID 89 (Y): 4.784 ----- 0.289 ----- ----- 1.163 RESID 90 (E): 1.781 ----- 0.143 ----- ----- 0.498 RESID 91 (H): 2.039 ----- -0.001 -1.802 4.082 1.223 RESID 92 (T): -0.866 ----- -0.241 1.098 0.013 1.503 RESID 93 (M): -4.447 ----- -1.155 4.808 1.767 ----- RESID 94 (L): 1.348 ----- ----- -0.521 0.262 0.372 RESID 95 (Q): ----- ----- -0.029 -0.047 -0.471 ----- RESID 96 (L): -1.020 ----- 1.430 1.158 -0.349 ----- RESID 97 (Y): 3.823 ----- ----- 2.608 ----- 0.721 RESID 98 (P): ----- ----- ----- 1.830 ----- ----- RESID 99 (S): ----- ----- ----- 1.076 2.511 ----- RESID 101 (F): ----- ----- 0.033 ----- ----- ----- RESID 102 (A): -6.669 ----- -0.776 2.065 ----- -0.996 RESID 103 (T): -4.117 ----- 1.669 -3.475 -1.329 1.077 RESID 104 (C): -2.004 ----- 0.476 8.402 14.790 1.273 RESID 105 (D): -1.240 ----- ----- ----- -1.951 0.017 RESID 115 (P): ----- ----- ----- -1.606 -1.874 ----- RESID 116 (L): ----- ----- 0.815 3.174 0.465 ----- RESID 117 (D): -0.958 ----- 0.593 ----- 2.110 ----- RESID 118 (K): -0.260 ----- ----- ----- ----- -0.419 RESID 119 (W): ----- ----- 1.887 ----- ----- ----- RESID 120 (V): -2.464 ----- ----- -0.742 -1.372 1.286 RESID 121 (P): ----- ----- 0.722 1.018 -0.407 ----- RESID 122 (Q): -1.651 ----- -3.118 -0.239 ----- 1.395 RESID 123 (V): -4.384 ----- -0.010 -2.987 3.705 0.016 RESID 124 (F): -4.208 ----- -1.114 ----- 0.055 ----- RESID 125 (V): 0.484 ----- 2.708 1.352 -2.270 0.125 RESID 126 (A): 6.668 ----- -0.557 2.336 -3.327 0.694 RESID 127 (S): 1.572 ----- ----- 0.437 -0.023 0.174 RESID 128 (G): -0.690 ----- 3.749 0.594 ----- 0.111 RESID 129 (D): ----- ----- 2.960 ----- 1.778 ----- RESID 130 (C): 4.186 ----- -1.234 6.523 14.010 1.448 RESID 131 (A): -2.351 ----- ----- -0.406 -0.943 1.579 RESID 136 (D): ----- ----- -1.476 ----- ----- ----- RESID 137 (F): 1.608 ----- ----- 0.698 3.057 1.559 RESID 138 (L): ----- ----- ----- ----- 2.831 ----- RESID 139 (G): ----- ----- 2.827 0.884 ----- ----- RESID 140 (L): 5.290 ----- ----- ----- -1.458 ----- RESID 142 (M): ----- ----- ----- -1.005 ----- ----- RESID 143 (P): ----- ----- ----- -3.125 ----- ----- RESID 144 (Q): ----- ----- -1.225 ----- ----- ----- RESID 145 (W): 0.104 ----- -0.242 0.188 0.061 1.037 RESID 146 (L): -1.010 ----- -1.922 -0.231 0.321 0.460 RESID 147 (L): 4.923 ----- -0.264 0.155 0.652 0.848 RESID 148 (G): -3.367 ----- -1.797 0.733 ----- ----- RESID 149 (I): 1.215 ----- 0.728 1.459 0.519 ----- RESID 150 (F): 0.557 ----- 1.353 1.307 -0.289 ----- RESID 151 (I): 0.647 ----- -0.173 1.480 -0.232 ----- RESID 152 (A): -0.696 ----- -0.580 0.803 0.029 ----- RESID 153 (Y): -2.407 ----- 1.600 4.105 1.604 0.638 RESID 154 (L): 0.595 ----- -1.468 -0.017 0.617 ----- RESID 155 (I): -0.569 ----- -0.657 0.460 0.269 ----- RESID 156 (V): -2.650 ----- -1.604 1.093 0.706 ----- RESID 157 (A): 0.466 ----- -0.767 -0.859 -2.144 ----- RESID 158 (V): -0.745 ----- -0.196 1.363 -0.232 ----- RESID 159 (L): -3.517 ----- -0.418 -0.765 0.066 ----- RESID 160 (V): 0.364 ----- 0.273 1.956 -1.276 ----- RESID 161 (V): -0.269 ----- 0.867 5.272 -1.232 ----- DATA CS_STAT_INFO N RMS: 3.010 ppm Count: 113 Average Difference: 0.650 +/- 2.952 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.337 ppm Count: 108 Average Difference: -0.107 +/- 1.339 ppm DATA CS_STAT_INFO CA RMS: 1.960 ppm Count: 118 Average Difference: -0.574 +/- 1.882 ppm DATA CS_STAT_INFO CB RMS: 2.482 ppm Count: 104 Average Difference: -0.393 +/- 2.462 ppm DATA CS_STAT_INFO HN RMS: 0.990 ppm Count: 62 Average Difference: -0.676 +/- 0.730 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 11 (G): N 108.456 108.456 109.684 -1.228 RESID 11 (G): H 8.433 8.433 7.967 0.466 RESID 12 (R): C 178.053 178.053 178.189 -0.136 RESID 12 (R): CA 57.504 57.504 59.530 -2.026 RESID 12 (R): CB 30.522 30.522 30.189 0.332 RESID 13 (G): N 108.265 108.265 106.411 1.854 RESID 13 (G): C 175.091 175.091 175.960 -0.869 RESID 13 (G): CA 45.326 45.326 46.855 -1.529 RESID 14 (A): N 123.181 123.181 125.475 -2.294 RESID 14 (A): C 179.173 179.173 179.560 -0.387 RESID 14 (A): CA 55.061 55.061 54.573 0.488 RESID 14 (A): H 9.285 9.285 7.537 1.748 RESID 15 (W): N 116.733 116.733 117.942 -1.209 RESID 15 (W): C 179.425 179.425 178.384 1.041 RESID 15 (W): CA 58.960 58.960 57.727 1.234 RESID 15 (W): CB 29.529 29.529 29.715 -0.186 RESID 15 (W): H 7.091 7.091 6.965 0.126 RESID 16 (L): N 118.671 118.671 121.524 -2.853 RESID 16 (L): C 178.461 178.461 178.678 -0.217 RESID 16 (L): CA 58.246 58.246 58.039 0.207 RESID 16 (L): CB 41.369 41.369 41.946 -0.577 RESID 16 (L): H 9.180 9.180 9.060 0.120 RESID 17 (L): N 118.515 118.515 119.344 -0.829 RESID 17 (L): C 178.787 178.787 178.456 0.331 RESID 17 (L): CA 57.832 57.832 58.315 -0.483 RESID 17 (L): CB 41.395 41.395 41.462 -0.067 RESID 18 (M): N 120.633 120.633 118.793 1.840 RESID 18 (M): C 180.469 180.469 178.905 1.564 RESID 18 (M): CA 60.277 60.277 58.256 2.021 RESID 18 (M): CB 31.789 31.789 31.508 0.281 RESID 19 (A): N 123.958 123.958 122.050 1.908 RESID 19 (A): C 178.210 178.210 179.066 -0.856 RESID 19 (A): CA 55.468 55.468 55.205 0.263 RESID 19 (A): CB 17.865 17.865 18.394 -0.529 RESID 19 (A): H 9.398 9.398 8.798 0.600 RESID 20 (F): N 118.424 118.424 119.312 -0.888 RESID 20 (F): C 176.674 176.674 177.173 -0.499 RESID 20 (F): CA 62.546 62.546 60.942 1.604 RESID 20 (F): CB 38.697 38.697 39.117 -0.421 RESID 21 (T): N 109.220 109.220 115.201 -5.981 RESID 21 (T): C 174.203 174.203 176.782 -2.579 RESID 21 (T): CA 66.052 66.052 66.654 -0.602 RESID 21 (T): CB 68.956 68.956 68.392 0.564 RESID 22 (A): N 123.662 123.662 125.612 -1.950 RESID 22 (A): C 179.488 179.488 179.605 -0.117 RESID 22 (A): CA 54.847 54.847 54.520 0.327 RESID 22 (A): CB 17.801 17.801 18.525 -0.724 RESID 23 (L): N 118.917 118.917 119.963 -1.046 RESID 23 (L): C 178.028 178.028 178.392 -0.364 RESID 23 (L): CA 57.713 57.713 56.871 0.842 RESID 23 (L): CB 41.506 41.506 41.489 0.017 RESID 23 (L): H 8.581 8.581 8.056 0.525 RESID 24 (A): N 119.931 119.931 121.122 -1.191 RESID 24 (A): C 180.617 180.617 179.171 1.446 RESID 24 (A): CA 55.350 55.350 54.300 1.050 RESID 24 (A): CB 17.583 17.583 18.611 -1.028 RESID 25 (L): N 119.691 119.691 118.857 0.834 RESID 25 (L): CA 58.078 58.078 57.799 0.279 RESID 25 (L): CB 43.597 43.597 41.801 1.796 RESID 25 (L): H 9.179 9.179 8.708 0.471 RESID 26 (E): N 119.651 119.651 117.366 2.285 RESID 26 (E): C 179.334 179.334 177.970 1.364 RESID 26 (E): CA 59.584 59.584 58.620 0.964 RESID 26 (E): CB 27.202 27.202 28.852 -1.651 RESID 27 (L): N 119.661 119.661 119.333 0.328 RESID 27 (L): CA 57.887 57.887 56.876 1.011 RESID 27 (L): CB 41.591 41.591 41.860 -0.269 RESID 27 (L): H 9.410 9.410 7.569 1.841 RESID 28 (T): N 118.484 118.484 113.609 4.875 RESID 28 (T): C 175.898 175.898 176.696 -0.798 RESID 28 (T): CA 67.459 67.459 66.152 1.307 RESID 28 (T): CB 67.948 67.948 68.076 -0.128 RESID 29 (A): N 122.643 122.643 125.190 -2.547 RESID 29 (A): C 179.717 179.717 179.360 0.357 RESID 29 (A): CA 55.919 55.919 54.755 1.164 RESID 29 (A): CB 16.837 16.837 18.008 -1.171 RESID 29 (A): H 8.302 8.302 7.741 0.561 RESID 30 (L): N 117.408 117.408 116.653 0.755 RESID 30 (L): C 178.143 178.143 178.316 -0.173 RESID 30 (L): CA 57.384 57.384 56.118 1.266 RESID 30 (L): CB 41.679 41.679 42.054 -0.375 RESID 30 (L): H 8.412 8.412 8.365 0.047 RESID 31 (W): N 125.692 125.692 121.404 4.288 RESID 31 (W): C 179.053 179.053 178.184 0.869 RESID 31 (W): CA 59.005 59.005 60.574 -1.569 RESID 31 (W): CB 28.142 28.142 29.350 -1.208 RESID 31 (W): H 9.157 9.157 7.948 1.209 RESID 32 (F): N 119.195 119.195 118.593 0.602 RESID 32 (F): CA 61.557 61.557 60.969 0.588 RESID 32 (F): CB 38.384 38.384 38.242 0.142 RESID 32 (F): H 9.374 9.374 8.327 1.047 RESID 33 (Q): C 177.477 177.477 177.441 0.036 RESID 33 (Q): CA 56.613 56.613 59.156 -2.543 RESID 33 (Q): CB 29.433 29.433 28.395 1.038 RESID 34 (H): N 115.948 115.948 116.214 -0.266 RESID 34 (H): C 175.548 175.548 177.646 -2.098 RESID 34 (H): CA 58.733 58.733 56.606 2.127 RESID 34 (H): CB 32.084 32.084 28.628 3.457 RESID 34 (H): H 9.621 9.621 8.091 1.530 RESID 35 (V): N 116.902 116.902 120.274 -3.372 RESID 35 (V): C 177.853 177.853 177.305 0.548 RESID 35 (V): CA 64.075 64.075 65.351 -1.276 RESID 35 (V): CB 30.626 30.626 31.218 -0.592 RESID 36 (M): N 114.145 114.145 117.943 -3.798 RESID 36 (M): C 175.905 175.905 176.270 -0.365 RESID 36 (M): H 7.605 7.605 7.467 0.138 RESID 37 (L): N 111.740 111.740 112.613 -0.873 RESID 37 (L): H 7.121 7.121 7.516 -0.395 RESID 38 (L): C 176.457 176.457 177.147 -0.690 RESID 39 (K): N 121.418 121.418 122.261 -0.843 RESID 39 (K): CA 57.471 57.471 58.034 -0.563 RESID 39 (K): H 9.359 9.359 8.280 1.079 RESID 40 (P): CA 60.451 60.451 62.216 -1.765 RESID 42 (V): N 118.166 118.166 120.623 -2.457 RESID 42 (V): C 179.261 179.261 177.170 2.091 RESID 42 (V): CA 67.223 67.223 65.529 1.694 RESID 42 (V): CB 30.941 30.941 31.063 -0.122 RESID 43 (L): N 115.946 115.946 116.212 -0.266 RESID 43 (L): C 178.293 178.293 178.550 -0.257 RESID 43 (L): CA 57.129 57.129 57.158 -0.029 RESID 43 (L): CB 41.030 41.030 41.387 -0.357 RESID 44 (C): N 115.006 115.006 120.786 -5.780 RESID 44 (C): C 177.484 177.484 176.641 0.843 RESID 44 (C): CA 59.760 59.760 62.116 -2.356 RESID 44 (C): CB 30.651 30.651 26.192 4.458 RESID 44 (C): H 7.683 7.683 7.720 -0.037 RESID 45 (I): N 119.384 119.384 119.363 0.021 RESID 45 (I): C 179.575 179.575 177.646 1.929 RESID 45 (I): CA 62.068 62.068 64.115 -2.047 RESID 45 (I): CB 33.583 33.583 35.692 -2.109 RESID 46 (Y): N 120.126 120.126 120.604 -0.478 RESID 46 (Y): C 178.397 178.397 177.841 0.556 RESID 46 (Y): CA 59.129 59.129 62.172 -3.043 RESID 46 (Y): CB 35.347 35.347 38.187 -2.840 RESID 46 (Y): H 8.958 8.958 7.910 1.048 RESID 47 (E): N 121.779 121.779 117.651 4.128 RESID 47 (E): C 179.907 179.907 178.763 1.144 RESID 47 (E): CA 57.985 57.985 58.537 -0.552 RESID 47 (E): CB 27.290 27.290 28.974 -1.684 RESID 47 (E): H 9.681 9.681 7.707 1.974 RESID 48 (R): N 119.188 119.188 120.081 -0.893 RESID 48 (R): C 181.638 181.638 178.677 2.961 RESID 48 (R): CA 60.299 60.299 58.502 1.796 RESID 48 (R): CB 30.167 30.167 29.467 0.700 RESID 48 (R): H 9.213 9.213 7.929 1.284 RESID 49 (V): N 121.326 121.326 119.671 1.655 RESID 49 (V): C 177.326 177.326 177.657 -0.331 RESID 49 (V): CA 66.624 66.624 66.379 0.245 RESID 49 (V): CB 31.280 31.280 30.947 0.333 RESID 50 (A): N 122.955 122.955 121.483 1.472 RESID 50 (A): C 179.594 179.594 179.518 0.076 RESID 50 (A): CA 55.902 55.902 55.079 0.823 RESID 50 (A): CB 16.623 16.623 18.314 -1.691 RESID 51 (L): N 115.737 115.737 118.701 -2.964 RESID 51 (L): C 177.990 177.990 177.816 0.174 RESID 51 (L): CA 57.285 57.285 58.057 -0.772 RESID 51 (L): CB 41.369 41.369 40.379 0.990 RESID 52 (F): N 122.707 122.707 120.619 2.088 RESID 52 (F): C 179.142 179.142 177.791 1.351 RESID 52 (F): CA 62.518 62.518 60.982 1.536 RESID 52 (F): CB 38.538 38.538 39.121 -0.583 RESID 52 (F): H 8.863 8.863 8.266 0.597 RESID 53 (G): N 110.801 110.801 108.324 2.477 RESID 53 (G): C 175.378 175.378 176.318 -0.940 RESID 53 (G): CA 48.024 48.024 47.780 0.244 RESID 53 (G): H 9.027 9.027 8.059 0.968 RESID 54 (V): N 121.926 121.926 120.550 1.376 RESID 54 (V): C 177.035 177.035 177.485 -0.450 RESID 54 (V): CA 67.448 67.448 65.263 2.185 RESID 54 (V): CB 31.246 31.246 31.112 0.134 RESID 54 (V): H 7.948 7.948 8.272 -0.324 RESID 55 (L): N 119.894 119.894 122.014 -2.120 RESID 55 (L): C 178.175 178.175 178.223 -0.048 RESID 55 (L): CA 58.490 58.490 58.134 0.356 RESID 55 (L): CB 42.145 42.145 40.983 1.162 RESID 55 (L): H 8.646 8.646 8.667 -0.021 RESID 56 (G): N 106.262 106.262 106.198 0.064 RESID 56 (G): C 174.618 174.618 175.322 -0.704 RESID 56 (G): CA 47.533 47.533 47.191 0.342 RESID 57 (A): N 123.002 123.002 124.784 -1.782 RESID 57 (A): C 178.688 178.688 179.401 -0.713 RESID 57 (A): CA 55.548 55.548 54.894 0.654 RESID 57 (A): CB 18.065 18.065 18.361 -0.296 RESID 58 (A): N 118.866 118.866 120.990 -2.124 RESID 58 (A): C 179.348 179.348 178.844 0.504 RESID 58 (A): CA 54.763 54.763 54.415 0.348 RESID 58 (A): CB 17.898 17.898 18.144 -0.246 RESID 58 (A): H 8.674 8.674 7.445 1.229 RESID 59 (L): N 115.384 115.384 119.047 -3.663 RESID 59 (L): C 177.654 177.654 179.336 -1.682 RESID 59 (L): CA 57.387 57.387 57.613 -0.226 RESID 59 (L): CB 41.209 41.209 42.219 -1.010 RESID 60 (I): N 116.140 116.140 117.482 -1.342 RESID 60 (I): C 180.024 180.024 177.496 2.528 RESID 60 (I): CA 64.263 64.263 64.355 -0.092 RESID 60 (I): CB 37.240 37.240 37.586 -0.346 RESID 61 (G): N 110.127 110.127 105.150 4.977 RESID 61 (G): C 173.716 173.716 174.421 -0.705 RESID 61 (G): CA 45.617 45.617 45.510 0.107 RESID 61 (G): H 9.046 9.046 7.879 1.167 RESID 62 (A): N 118.949 118.949 123.501 -4.552 RESID 62 (A): C 176.192 176.192 178.210 -2.018 RESID 62 (A): CA 53.268 53.268 52.364 0.904 RESID 62 (A): CB 19.138 19.138 18.728 0.410 RESID 62 (A): H 8.066 8.066 7.699 0.367 RESID 63 (I): N 116.800 116.800 119.986 -3.186 RESID 63 (I): CA 66.739 66.739 63.035 3.704 RESID 63 (I): CB 37.947 37.947 38.218 -0.272 RESID 64 (A): N 123.957 123.957 120.463 3.494 RESID 64 (A): CA 52.934 52.934 49.501 3.433 RESID 64 (A): CB 19.428 19.428 18.894 0.534 RESID 65 (P): CA 65.350 65.350 62.406 2.944 RESID 66 (K): N 116.618 116.618 113.481 3.137 RESID 66 (K): C 177.500 177.500 176.193 1.307 RESID 66 (K): CA 56.547 56.547 56.616 -0.069 RESID 66 (K): CB 30.522 30.522 29.129 1.393 RESID 67 (T): CA 60.452 60.452 63.216 -2.764 RESID 67 (T): CB 69.948 69.948 68.417 1.531 RESID 68 (P): C 177.070 177.070 176.941 0.129 RESID 68 (P): CA 63.315 63.315 61.591 1.724 RESID 68 (P): CB 32.458 32.458 32.444 0.014 RESID 69 (L): N 121.517 121.517 116.578 4.939 RESID 69 (L): C 179.448 179.448 177.377 2.071 RESID 69 (L): CA 57.389 57.389 57.107 0.282 RESID 69 (L): CB 42.737 42.737 40.733 2.004 RESID 69 (L): H 8.882 8.882 8.044 0.838 RESID 70 (R): N 114.028 114.028 118.739 -4.711 RESID 70 (R): C 177.925 177.925 177.438 0.487 RESID 70 (R): CA 58.429 58.429 56.383 2.046 RESID 70 (R): CB 29.391 29.391 28.815 0.576 RESID 70 (R): H 8.202 8.202 7.839 0.363 RESID 71 (Y): N 121.740 121.740 118.206 3.534 RESID 71 (Y): CA 57.374 57.374 56.105 1.269 RESID 71 (Y): H 8.136 8.136 7.438 0.698 RESID 72 (V): N 118.416 118.416 120.184 -1.768 RESID 72 (V): C 177.702 177.702 177.229 0.473 RESID 72 (V): CA 66.098 66.098 64.653 1.445 RESID 72 (V): CB 31.343 31.343 30.896 0.447 RESID 73 (A): N 120.283 120.283 122.469 -2.186 RESID 73 (A): C 179.763 179.763 179.132 0.631 RESID 73 (A): CA 55.785 55.785 54.984 0.801 RESID 73 (A): CB 19.265 19.265 17.902 1.363 RESID 73 (A): H 9.015 9.015 8.071 0.944 RESID 74 (M): N 115.547 115.547 116.906 -1.359 RESID 74 (M): C 177.223 177.223 178.715 -1.492 RESID 74 (M): CA 61.023 61.023 56.503 4.520 RESID 74 (M): CB 33.777 33.777 31.543 2.234 RESID 74 (M): H 8.163 8.163 7.540 0.623 RESID 75 (V): N 118.690 118.690 120.334 -1.644 RESID 75 (V): C 177.166 177.166 177.181 -0.015 RESID 75 (V): CA 67.581 67.581 67.028 0.553 RESID 75 (V): CB 31.408 31.408 32.142 -0.734 RESID 75 (V): H 7.554 7.554 8.556 -1.002 RESID 76 (I): N 118.959 118.959 120.139 -1.180 RESID 76 (I): C 178.680 178.680 177.165 1.515 RESID 76 (I): CA 65.839 65.839 64.745 1.094 RESID 76 (I): CB 38.414 38.414 37.803 0.611 RESID 77 (W): N 125.440 125.440 120.537 4.903 RESID 77 (W): C 177.153 177.153 177.943 -0.790 RESID 77 (W): CA 58.779 58.779 60.672 -1.893 RESID 77 (W): CB 30.494 30.494 29.217 1.277 RESID 77 (W): H 9.515 9.515 7.971 1.544 RESID 78 (L): N 118.968 118.968 121.522 -2.554 RESID 78 (L): C 178.381 178.381 178.278 0.103 RESID 78 (L): CA 58.041 58.041 58.294 -0.253 RESID 78 (L): CB 43.807 43.807 41.098 2.709 RESID 78 (L): H 9.367 9.367 8.082 1.285 RESID 79 (Y): N 118.181 118.181 120.216 -2.035 RESID 79 (Y): C 176.777 176.777 177.922 -1.145 RESID 79 (Y): CA 62.849 62.849 62.365 0.483 RESID 80 (S): N 114.286 114.286 115.107 -0.821 RESID 80 (S): C 175.943 175.943 176.873 -0.930 RESID 80 (S): CA 63.515 63.515 61.732 1.783 RESID 80 (S): CB 63.941 63.941 62.844 1.097 RESID 81 (A): N 121.070 121.070 123.601 -2.531 RESID 81 (A): C 178.208 178.208 179.271 -1.063 RESID 81 (A): CA 55.224 55.224 54.798 0.426 RESID 81 (A): CB 17.897 17.897 18.166 -0.269 RESID 82 (F): N 117.560 117.560 120.490 -2.930 RESID 82 (F): C 176.975 176.975 176.998 -0.023 RESID 82 (F): CA 62.132 62.132 61.157 0.975 RESID 82 (F): CB 38.497 38.497 39.028 -0.531 RESID 83 (R): N 117.110 117.110 119.021 -1.911 RESID 83 (R): C 178.637 178.637 178.375 0.262 RESID 83 (R): CA 60.291 60.291 59.248 1.043 RESID 83 (R): CB 28.625 28.625 29.770 -1.145 RESID 84 (G): N 105.915 105.915 106.673 -0.758 RESID 84 (G): C 177.091 177.091 175.626 1.465 RESID 84 (G): CA 46.128 46.128 46.675 -0.547 RESID 85 (V): N 124.985 124.985 122.944 2.041 RESID 85 (V): C 176.387 176.387 177.474 -1.087 RESID 85 (V): CA 66.960 66.960 66.403 0.557 RESID 85 (V): CB 31.066 31.066 31.923 -0.857 RESID 86 (Q): N 116.522 116.522 119.223 -2.701 RESID 86 (Q): C 179.586 179.586 178.453 1.133 RESID 86 (Q): CA 59.505 59.505 58.703 0.802 RESID 86 (Q): CB 28.762 28.762 27.982 0.780 RESID 87 (L): N 121.211 121.211 121.238 -0.027 RESID 87 (L): C 178.396 178.396 179.475 -1.079 RESID 87 (L): CA 57.847 57.847 57.690 0.158 RESID 87 (L): CB 41.924 41.924 41.593 0.331 RESID 87 (L): H 8.955 8.955 7.908 1.047 RESID 88 (T): N 108.251 108.251 114.322 -6.071 RESID 88 (T): C 180.013 180.013 176.304 3.709 RESID 88 (T): CA 65.112 65.112 66.101 -0.989 RESID 88 (T): CB 68.805 68.805 68.690 0.115 RESID 88 (T): H 8.764 8.764 7.971 0.793 RESID 89 (Y): N 127.947 127.947 122.262 5.685 RESID 89 (Y): C 177.244 177.244 177.071 0.173 RESID 89 (Y): H 9.868 9.868 8.222 1.646 RESID 90 (E): N 121.163 121.163 117.829 3.334 RESID 90 (E): C 178.671 178.671 178.564 0.107 RESID 90 (E): H 8.515 8.515 8.046 0.469 RESID 91 (H): N 120.459 120.459 119.484 0.975 RESID 91 (H): C 177.605 177.605 176.577 1.028 RESID 91 (H): CA 57.085 57.085 58.661 -1.576 RESID 91 (H): CB 34.128 34.128 29.830 4.298 RESID 91 (H): H 9.102 9.102 7.683 1.419 RESID 92 (T): N 115.463 115.463 114.711 0.752 RESID 92 (T): C 176.189 176.189 176.084 0.105 RESID 92 (T): CA 67.058 67.058 65.582 1.476 RESID 92 (T): CB 68.564 68.564 69.351 -0.787 RESID 92 (T): H 9.550 9.550 7.966 1.584 RESID 93 (M): N 117.153 117.153 121.549 -4.396 RESID 93 (M): C 176.972 176.972 178.085 -1.113 RESID 93 (M): CA 62.369 62.369 57.323 5.046 RESID 93 (M): CB 33.515 33.515 31.378 2.136 RESID 94 (L): N 117.981 117.981 117.863 0.118 RESID 94 (L): CA 57.489 57.489 57.437 0.052 RESID 94 (L): CB 41.432 41.432 40.319 1.113 RESID 94 (L): H 8.497 8.497 8.327 0.170 RESID 95 (Q): C 178.331 178.331 177.677 0.654 RESID 95 (Q): CA 57.604 57.604 57.194 0.410 RESID 95 (Q): CB 28.200 28.200 28.940 -0.740 RESID 96 (L): N 118.174 118.174 118.617 -0.443 RESID 96 (L): C 177.842 177.842 176.212 1.630 RESID 96 (L): CA 57.747 57.747 55.717 2.030 RESID 96 (L): CB 41.721 41.721 42.223 -0.502 RESID 97 (Y): N 117.359 117.359 117.884 -0.525 RESID 97 (Y): CA 57.581 57.581 55.966 1.615 RESID 97 (Y): H 8.485 8.485 8.166 0.319 RESID 98 (P): CA 63.847 63.847 62.156 1.692 RESID 99 (S): CA 58.145 58.145 55.418 2.727 RESID 99 (S): CB 64.506 64.506 64.047 0.459 RESID 101 (F): C 174.992 174.992 174.792 0.200 RESID 102 (A): N 120.614 120.614 122.285 -1.671 RESID 102 (A): C 176.810 176.810 177.459 -0.649 RESID 102 (A): CA 54.355 54.355 53.739 0.616 RESID 102 (A): H 7.383 7.383 7.781 -0.398 RESID 103 (T): N 112.507 112.507 115.285 -2.778 RESID 103 (T): C 175.666 175.666 174.444 1.222 RESID 103 (T): CA 59.838 59.838 61.983 -2.145 RESID 103 (T): CB 67.623 67.623 69.637 -2.014 RESID 103 (T): H 9.278 9.278 7.999 1.279 RESID 104 (C): N 122.754 122.754 119.593 3.161 RESID 104 (C): C 174.474 174.474 173.805 0.669 RESID 104 (C): CA 64.988 64.988 56.794 8.194 RESID 104 (C): CB 42.988 42.988 30.100 12.888 RESID 104 (C): H 9.934 9.934 8.683 1.251 RESID 105 (D): N 121.350 121.350 121.948 -0.598 RESID 105 (D): CB 41.030 41.030 39.741 1.289 RESID 105 (D): H 8.153 8.153 7.955 0.198 RESID 115 (P): CA 61.148 61.148 62.711 -1.563 RESID 115 (P): CB 30.280 30.280 32.321 -2.041 RESID 116 (L): C 178.163 178.163 175.946 2.217 RESID 116 (L): CA 58.746 58.746 53.931 4.815 RESID 116 (L): CB 42.932 42.932 44.877 -1.945 RESID 117 (D): N 116.302 116.302 119.328 -3.026 RESID 117 (D): C 177.528 177.528 177.090 0.438 RESID 117 (D): CB 41.252 41.252 40.701 0.551 RESID 118 (K): N 118.983 118.983 120.572 -1.589 RESID 118 (K): H 7.538 7.538 8.415 -0.877 RESID 119 (W): C 177.867 177.867 175.957 1.910 RESID 120 (V): N 113.149 113.149 113.148 0.001 RESID 120 (V): CA 58.651 58.651 59.444 -0.793 RESID 120 (V): CB 31.821 31.821 34.161 -2.340 RESID 120 (V): H 8.936 8.936 7.728 1.208 RESID 121 (P): C 178.888 178.888 177.704 1.184 RESID 121 (P): CA 65.185 65.185 64.484 0.702 RESID 121 (P): CB 31.781 31.781 31.822 -0.041 RESID 122 (Q): N 116.304 116.304 117.231 -0.927 RESID 122 (Q): C 174.326 174.326 177.179 -2.853 RESID 122 (Q): CA 58.463 58.463 58.119 0.344 RESID 122 (Q): H 9.809 9.809 8.662 1.147 RESID 123 (V): N 113.254 113.254 118.440 -5.186 RESID 123 (V): C 175.777 175.777 176.294 -0.517 RESID 123 (V): CA 61.689 61.689 65.003 -3.314 RESID 123 (V): CB 35.373 35.373 32.256 3.117 RESID 123 (V): H 8.219 8.219 7.776 0.443 RESID 124 (F): N 112.242 112.242 117.774 -5.532 RESID 124 (F): C 172.759 172.759 174.131 -1.372 RESID 124 (F): CB 39.318 39.318 40.378 -1.060 RESID 125 (V): N 115.233 115.233 122.708 -7.475 RESID 125 (V): C 177.034 177.034 174.107 2.927 RESID 125 (V): CA 61.950 61.950 62.024 -0.074 RESID 125 (V): CB 33.376 33.376 35.418 -2.042 RESID 125 (V): H 7.799 7.799 7.820 -0.021 RESID 126 (A): N 130.709 130.709 127.118 3.591 RESID 126 (A): C 175.920 175.920 177.328 -1.408 RESID 126 (A): CA 54.493 54.493 52.143 2.350 RESID 126 (A): CB 17.215 17.215 19.914 -2.699 RESID 126 (A): H 9.014 9.014 8.252 0.762 RESID 127 (S): N 112.716 112.716 116.350 -3.634 RESID 127 (S): CA 58.101 58.101 59.198 -1.097 RESID 127 (S): CB 64.539 64.539 63.472 1.067 RESID 127 (S): H 8.145 8.145 7.947 0.198 RESID 128 (G): N 106.487 106.487 112.165 -5.678 RESID 128 (G): C 177.047 177.047 173.246 3.801 RESID 128 (G): CA 46.296 46.296 44.871 1.425 RESID 128 (G): H 8.595 8.595 8.531 0.064 RESID 129 (D): C 177.916 177.916 176.143 1.773 RESID 129 (D): CB 43.975 43.975 42.666 1.308 RESID 130 (C): N 122.984 122.984 118.013 4.971 RESID 130 (C): C 173.312 173.312 174.718 -1.406 RESID 130 (C): CA 64.581 64.581 57.590 6.991 RESID 130 (C): CB 42.879 42.879 28.292 14.587 RESID 130 (C): H 9.948 9.948 8.424 1.524 RESID 131 (A): N 121.534 121.534 123.268 -1.734 RESID 131 (A): CA 52.640 52.640 52.924 -0.284 RESID 131 (A): CB 18.497 18.497 19.070 -0.573 RESID 131 (A): H 9.869 9.869 8.406 1.463 RESID 136 (D): C 172.916 172.916 175.237 -2.321 RESID 137 (F): N 117.677 117.677 119.204 -1.527 RESID 137 (F): CA 57.310 57.310 56.871 0.439 RESID 137 (F): CB 42.927 42.927 40.110 2.817 RESID 137 (F): H 8.959 8.959 8.494 0.465 RESID 138 (L): CB 43.547 43.547 39.338 4.209 RESID 139 (G): C 176.262 176.262 172.868 3.394 RESID 139 (G): CA 46.123 46.123 45.079 1.044 RESID 140 (L): N 124.207 124.207 120.144 4.063 RESID 140 (L): CB 40.503 40.503 43.606 -3.103 RESID 142 (M): CA 56.442 56.442 60.861 -4.418 RESID 143 (P): CA 63.254 63.254 65.745 -2.490 RESID 144 (Q): C 177.307 177.307 178.774 -1.467 RESID 145 (W): N 120.795 120.795 121.500 -0.705 RESID 145 (W): C 178.709 178.709 178.957 -0.248 RESID 145 (W): CA 59.535 59.535 58.869 0.666 RESID 145 (W): CB 29.345 29.345 28.702 0.643 RESID 145 (W): H 8.386 8.386 7.895 0.491 RESID 146 (L): N 118.336 118.336 120.582 -2.246 RESID 146 (L): C 177.115 177.115 178.753 -1.638 RESID 146 (L): CA 57.793 57.793 58.301 -0.508 RESID 146 (L): CB 41.616 41.616 41.634 -0.018 RESID 146 (L): H 9.033 9.033 8.980 0.053 RESID 147 (L): N 123.772 123.772 119.402 4.370 RESID 147 (L): C 178.787 178.787 178.698 0.089 RESID 147 (L): CA 58.052 58.052 57.935 0.117 RESID 147 (L): CB 41.047 41.047 41.029 0.018 RESID 147 (L): H 8.480 8.480 8.007 0.473 RESID 148 (G): N 104.457 104.457 107.457 -3.000 RESID 148 (G): C 174.667 174.667 176.196 -1.529 RESID 148 (G): CA 48.102 48.102 47.190 0.912 RESID 149 (I): N 121.815 121.815 122.892 -1.077 RESID 149 (I): C 177.725 177.725 177.893 -0.168 RESID 149 (I): CA 65.997 65.997 64.910 1.087 RESID 149 (I): CB 38.262 38.262 38.000 0.262 RESID 150 (F): N 118.894 118.894 118.405 0.489 RESID 150 (F): C 178.929 178.929 177.833 1.096 RESID 150 (F): CA 63.591 63.591 62.669 0.922 RESID 150 (F): CB 38.417 38.417 38.509 -0.092 RESID 151 (I): N 120.535 120.535 120.542 -0.007 RESID 151 (I): C 177.347 177.347 177.775 -0.428 RESID 151 (I): CA 66.478 66.478 65.512 0.966 RESID 151 (I): CB 37.302 37.302 37.514 -0.212 RESID 152 (A): N 122.855 122.855 123.207 -0.352 RESID 152 (A): C 179.165 179.165 179.736 -0.571 RESID 152 (A): CA 56.272 56.272 55.358 0.914 RESID 152 (A): CB 17.993 17.993 17.937 0.056 RESID 153 (Y): N 116.156 116.156 118.500 -2.344 RESID 153 (Y): C 179.682 179.682 177.615 2.067 RESID 153 (Y): CA 64.391 64.391 61.598 2.793 RESID 153 (Y): CB 39.553 39.553 38.372 1.181 RESID 153 (Y): H 8.680 8.680 7.808 0.872 RESID 154 (L): N 122.327 122.327 121.882 0.445 RESID 154 (L): C 177.336 177.336 178.368 -1.032 RESID 154 (L): CA 57.905 57.905 58.386 -0.482 RESID 154 (L): CB 42.009 42.009 41.802 0.207 RESID 155 (I): N 119.079 119.079 118.777 0.302 RESID 155 (I): C 177.589 177.589 178.302 -0.713 RESID 155 (I): CA 65.996 65.996 64.605 1.391 RESID 155 (I): CB 38.179 38.179 36.599 1.581 RESID 156 (V): N 117.551 117.551 121.538 -3.987 RESID 156 (V): C 176.163 176.163 177.496 -1.333 RESID 156 (V): CA 67.664 67.664 66.721 0.943 RESID 156 (V): CB 31.694 31.694 31.015 0.680 RESID 157 (A): N 122.470 122.470 121.675 0.795 RESID 157 (A): C 179.076 179.076 179.906 -0.830 RESID 157 (A): CA 54.803 54.803 55.151 -0.348 RESID 157 (A): CB 16.120 16.120 17.738 -1.618 RESID 158 (V): N 116.045 116.045 119.498 -3.453 RESID 158 (V): C 177.491 177.491 177.951 -0.460 RESID 158 (V): CA 67.160 67.160 66.591 0.569 RESID 158 (V): CB 31.331 31.331 31.329 0.002 RESID 159 (L): N 116.776 116.776 121.233 -4.457 RESID 159 (L): C 178.312 178.312 178.722 -0.410 RESID 159 (L): CA 57.443 57.443 58.293 -0.850 RESID 159 (L): CB 41.567 41.567 41.912 -0.345 RESID 160 (V): N 118.890 118.890 118.658 0.232 RESID 160 (V): C 177.508 177.508 177.519 -0.011 RESID 160 (V): CA 67.366 67.366 65.250 2.116 RESID 160 (V): CB 31.106 31.106 32.196 -1.090 RESID 161 (V): N 118.360 118.360 120.151 -1.791 RESID 161 (V): C 176.607 176.607 176.673 -0.066 RESID 161 (V): CA 67.614 67.614 64.575 3.039 RESID 161 (V): CB 31.646 31.646 32.537 -0.891 N HA C CA CB H RESID 12 (R): ----- ----- -0.136 -2.026 0.332 ----- RESID 13 (G): 1.854 ----- -0.869 -1.529 ----- ----- RESID 14 (A): -2.294 ----- -0.387 0.488 ----- 1.748 RESID 15 (W): -1.209 ----- 1.041 1.234 -0.186 0.126 RESID 16 (L): -2.853 ----- -0.217 0.207 -0.577 0.120 RESID 17 (L): -0.829 ----- 0.331 -0.483 -0.067 ----- RESID 18 (M): 1.840 ----- 1.564 2.021 0.281 ----- RESID 19 (A): 1.908 ----- -0.856 0.263 -0.529 0.600 RESID 20 (F): -0.888 ----- -0.499 1.604 -0.421 ----- RESID 21 (T): -5.981 ----- -2.579 -0.602 0.564 ----- RESID 22 (A): -1.950 ----- -0.117 0.327 -0.724 ----- RESID 23 (L): -1.046 ----- -0.364 0.842 0.017 0.525 RESID 24 (A): -1.191 ----- 1.446 1.050 -1.028 ----- RESID 25 (L): 0.834 ----- ----- 0.279 1.796 0.471 RESID 26 (E): 2.285 ----- 1.364 0.964 -1.651 ----- RESID 27 (L): 0.328 ----- ----- 1.011 -0.269 1.841 RESID 28 (T): 4.875 ----- -0.798 1.307 -0.128 ----- RESID 29 (A): -2.547 ----- 0.357 1.164 -1.171 0.561 RESID 30 (L): 0.755 ----- -0.173 1.266 -0.375 0.047 RESID 31 (W): 4.288 ----- 0.869 -1.569 -1.208 1.209 RESID 32 (F): 0.602 ----- ----- 0.588 0.142 1.047 RESID 33 (Q): ----- ----- 0.036 -2.543 1.038 ----- RESID 34 (H): -0.266 ----- -2.098 2.127 3.457 1.530 RESID 35 (V): -3.372 ----- 0.548 -1.276 -0.592 ----- RESID 36 (M): -3.798 ----- -0.365 ----- ----- 0.138 RESID 37 (L): -0.873 ----- ----- ----- ----- -0.395 RESID 38 (L): ----- ----- -0.690 ----- ----- ----- RESID 39 (K): -0.843 ----- ----- -0.563 ----- 1.079 RESID 40 (P): ----- ----- ----- -1.765 ----- ----- RESID 42 (V): -2.457 ----- 2.091 1.694 -0.122 ----- RESID 43 (L): -0.266 ----- -0.257 -0.029 -0.357 ----- RESID 44 (C): -5.780 ----- 0.843 -2.356 4.458 -0.037 RESID 45 (I): 0.021 ----- 1.929 -2.047 -2.109 ----- RESID 46 (Y): -0.478 ----- 0.556 -3.043 -2.840 1.048 RESID 47 (E): 4.128 ----- 1.144 -0.552 -1.684 1.974 RESID 48 (R): -0.893 ----- 2.961 1.796 0.700 1.284 RESID 49 (V): 1.655 ----- -0.331 0.245 0.333 ----- RESID 50 (A): 1.472 ----- 0.076 0.823 -1.691 ----- RESID 51 (L): -2.964 ----- 0.174 -0.772 0.990 ----- RESID 52 (F): 2.088 ----- 1.351 1.536 -0.583 0.597 RESID 53 (G): 2.477 ----- -0.940 0.244 ----- 0.968 RESID 54 (V): 1.376 ----- -0.450 2.185 0.134 -0.324 RESID 55 (L): -2.120 ----- -0.048 0.356 1.162 -0.021 RESID 56 (G): 0.064 ----- -0.704 0.342 ----- ----- RESID 57 (A): -1.782 ----- -0.713 0.654 -0.296 ----- RESID 58 (A): -2.124 ----- 0.504 0.348 -0.246 1.229 RESID 59 (L): -3.663 ----- -1.682 -0.226 -1.010 ----- RESID 60 (I): -1.342 ----- 2.528 -0.092 -0.346 ----- RESID 61 (G): 4.977 ----- -0.705 0.107 ----- 1.167 RESID 62 (A): -4.552 ----- -2.018 0.904 0.410 0.367 RESID 63 (I): -3.186 ----- ----- 3.704 -0.272 ----- RESID 64 (A): 3.494 ----- ----- 3.433 0.534 ----- RESID 65 (P): ----- ----- ----- 2.944 ----- ----- RESID 66 (K): 3.137 ----- 1.307 -0.069 1.393 ----- RESID 67 (T): ----- ----- ----- -2.764 1.531 ----- RESID 68 (P): ----- ----- 0.129 1.724 0.014 ----- RESID 69 (L): 4.939 ----- 2.071 0.282 2.004 0.838 RESID 70 (R): -4.711 ----- 0.487 2.046 0.576 0.363 RESID 71 (Y): 3.534 ----- ----- 1.269 ----- 0.698 RESID 72 (V): -1.768 ----- 0.473 1.445 0.447 ----- RESID 73 (A): -2.186 ----- 0.631 0.801 1.363 0.944 RESID 74 (M): -1.359 ----- -1.492 4.520 2.234 0.623 RESID 75 (V): -1.644 ----- -0.015 0.553 -0.734 -1.002 RESID 76 (I): -1.180 ----- 1.515 1.094 0.611 ----- RESID 77 (W): 4.903 ----- -0.790 -1.893 1.277 1.544 RESID 78 (L): -2.554 ----- 0.103 -0.253 2.709 1.285 RESID 79 (Y): -2.035 ----- -1.145 0.483 ----- ----- RESID 80 (S): -0.821 ----- -0.930 1.783 1.097 ----- RESID 81 (A): -2.531 ----- -1.063 0.426 -0.269 ----- RESID 82 (F): -2.930 ----- -0.023 0.975 -0.531 ----- RESID 83 (R): -1.911 ----- 0.262 1.043 -1.145 ----- RESID 84 (G): -0.758 ----- 1.465 -0.547 ----- ----- RESID 85 (V): 2.041 ----- -1.087 0.557 -0.857 ----- RESID 86 (Q): -2.701 ----- 1.133 0.802 0.780 ----- RESID 87 (L): -0.027 ----- -1.079 0.158 0.331 1.047 RESID 88 (T): -6.071 ----- 3.709 -0.989 0.115 0.793 RESID 89 (Y): 5.685 ----- 0.173 ----- ----- 1.646 RESID 90 (E): 3.334 ----- 0.107 ----- ----- 0.469 RESID 91 (H): 0.975 ----- 1.028 -1.576 4.298 1.419 RESID 92 (T): 0.752 ----- 0.105 1.476 -0.787 1.584 RESID 93 (M): -4.396 ----- -1.113 5.046 2.136 ----- RESID 94 (L): 0.118 ----- ----- 0.052 1.113 0.170 RESID 95 (Q): ----- ----- 0.654 0.410 -0.740 ----- RESID 96 (L): -0.443 ----- 1.630 2.030 -0.502 ----- RESID 97 (Y): -0.525 ----- ----- 1.615 ----- 0.319 RESID 98 (P): ----- ----- ----- 1.692 ----- ----- RESID 99 (S): ----- ----- ----- 2.727 0.459 ----- RESID 101 (F): ----- ----- 0.200 ----- ----- ----- RESID 102 (A): -1.671 ----- -0.649 0.616 ----- -0.398 RESID 103 (T): -2.778 ----- 1.222 -2.145 -2.014 1.279 RESID 104 (C): 3.161 ----- 0.669 8.194 12.888 1.251 RESID 105 (D): -0.598 ----- ----- ----- 1.289 0.198 RESID 115 (P): ----- ----- ----- -1.563 -2.041 ----- RESID 116 (L): ----- ----- 2.217 4.815 -1.945 ----- RESID 117 (D): -3.026 ----- 0.438 ----- 0.551 ----- RESID 118 (K): -1.589 ----- ----- ----- ----- -0.877 RESID 119 (W): ----- ----- 1.910 ----- ----- ----- RESID 120 (V): 0.001 ----- ----- -0.793 -2.340 1.208 RESID 121 (P): ----- ----- 1.184 0.702 -0.041 ----- RESID 122 (Q): -0.927 ----- -2.853 0.344 ----- 1.147 RESID 123 (V): -5.186 ----- -0.517 -3.314 3.117 0.443 RESID 124 (F): -5.532 ----- -1.372 ----- -1.060 ----- RESID 125 (V): -7.475 ----- 2.927 -0.074 -2.042 -0.021 RESID 126 (A): 3.591 ----- -1.408 2.350 -2.699 0.762 RESID 127 (S): -3.634 ----- ----- -1.097 1.067 0.198 RESID 128 (G): -5.678 ----- 3.801 1.425 ----- 0.064 RESID 129 (D): ----- ----- 1.773 ----- 1.308 ----- RESID 130 (C): 4.971 ----- -1.406 6.991 14.587 1.524 RESID 131 (A): -1.734 ----- ----- -0.284 -0.573 1.463 RESID 136 (D): ----- ----- -2.321 ----- ----- ----- RESID 137 (F): -1.527 ----- ----- 0.439 2.817 0.465 RESID 138 (L): ----- ----- ----- ----- 4.209 ----- RESID 139 (G): ----- ----- 3.394 1.044 ----- ----- RESID 140 (L): 4.063 ----- ----- ----- -3.103 ----- RESID 142 (M): ----- ----- ----- -4.418 ----- ----- RESID 143 (P): ----- ----- ----- -2.490 ----- ----- RESID 144 (Q): ----- ----- -1.467 ----- ----- ----- RESID 145 (W): -0.705 ----- -0.248 0.666 0.643 0.491 RESID 146 (L): -2.246 ----- -1.638 -0.508 -0.018 0.053 RESID 147 (L): 4.370 ----- 0.089 0.117 0.018 0.473 RESID 148 (G): -3.000 ----- -1.529 0.912 ----- ----- RESID 149 (I): -1.077 ----- -0.168 1.087 0.262 ----- RESID 150 (F): 0.489 ----- 1.096 0.922 -0.092 ----- RESID 151 (I): -0.007 ----- -0.428 0.966 -0.212 ----- RESID 152 (A): -0.352 ----- -0.571 0.914 0.056 ----- RESID 153 (Y): -2.344 ----- 2.067 2.793 1.181 0.872 RESID 154 (L): 0.445 ----- -1.032 -0.482 0.207 ----- RESID 155 (I): 0.302 ----- -0.713 1.391 1.581 ----- RESID 156 (V): -3.987 ----- -1.333 0.943 0.680 ----- RESID 157 (A): 0.795 ----- -0.830 -0.348 -1.618 ----- RESID 158 (V): -3.453 ----- -0.460 0.569 0.002 ----- RESID 159 (L): -4.457 ----- -0.410 -0.850 -0.345 ----- RESID 160 (V): 0.232 ----- -0.011 2.116 -1.090 ----- RESID 161 (V): -1.791 ----- -0.066 3.039 -0.891 ----- DATA CS_STAT_INFO N RMS: 2.864 ppm Count: 113 Average Difference: 0.663 +/- 2.799 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.321 ppm Count: 108 Average Difference: -0.125 +/- 1.321 ppm DATA CS_STAT_INFO CA RMS: 1.928 ppm Count: 118 Average Difference: -0.580 +/- 1.846 ppm DATA CS_STAT_INFO CB RMS: 2.388 ppm Count: 104 Average Difference: -0.376 +/- 2.370 ppm DATA CS_STAT_INFO HN RMS: 0.948 ppm Count: 62 Average Difference: -0.689 +/- 0.657 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 11 (G): N 108.456 108.456 109.625 -1.169 RESID 11 (G): H 8.433 8.433 7.598 0.835 RESID 12 (R): C 178.053 178.053 178.258 -0.205 RESID 12 (R): CA 57.504 57.504 58.691 -1.187 RESID 12 (R): CB 30.522 30.522 30.520 0.002 RESID 13 (G): N 108.265 108.265 106.509 1.756 RESID 13 (G): C 175.091 175.091 175.965 -0.874 RESID 13 (G): CA 45.326 45.326 46.941 -1.615 RESID 14 (A): N 123.181 123.181 124.479 -1.298 RESID 14 (A): C 179.173 179.173 179.326 -0.153 RESID 14 (A): CA 55.061 55.061 54.891 0.170 RESID 14 (A): H 9.285 9.285 8.342 0.943 RESID 15 (W): N 116.733 116.733 115.865 0.868 RESID 15 (W): C 179.425 179.425 178.526 0.899 RESID 15 (W): CA 58.960 58.960 57.414 1.546 RESID 15 (W): CB 29.529 29.529 28.627 0.902 RESID 15 (W): H 7.091 7.091 7.373 -0.282 RESID 16 (L): N 118.671 118.671 121.915 -3.244 RESID 16 (L): C 178.461 178.461 179.425 -0.964 RESID 16 (L): CA 58.246 58.246 58.294 -0.048 RESID 16 (L): CB 41.369 41.369 41.082 0.287 RESID 16 (L): H 9.180 9.180 8.586 0.594 RESID 17 (L): N 118.515 118.515 120.349 -1.834 RESID 17 (L): C 178.787 178.787 178.921 -0.134 RESID 17 (L): CA 57.832 57.832 58.472 -0.640 RESID 17 (L): CB 41.395 41.395 42.123 -0.728 RESID 18 (M): N 120.633 120.633 117.731 2.902 RESID 18 (M): C 180.469 180.469 178.681 1.788 RESID 18 (M): CA 60.277 60.277 56.822 3.455 RESID 18 (M): CB 31.789 31.789 31.108 0.681 RESID 19 (A): N 123.958 123.958 122.670 1.288 RESID 19 (A): C 178.210 178.210 178.913 -0.703 RESID 19 (A): CA 55.468 55.468 55.219 0.249 RESID 19 (A): CB 17.865 17.865 18.422 -0.557 RESID 19 (A): H 9.398 9.398 9.085 0.313 RESID 20 (F): N 118.424 118.424 118.487 -0.063 RESID 20 (F): C 176.674 176.674 177.325 -0.651 RESID 20 (F): CA 62.546 62.546 61.155 1.391 RESID 20 (F): CB 38.697 38.697 39.255 -0.558 RESID 21 (T): N 109.220 109.220 117.157 -7.937 RESID 21 (T): C 174.203 174.203 176.386 -2.183 RESID 21 (T): CA 66.052 66.052 67.741 -1.689 RESID 21 (T): CB 68.956 68.956 68.613 0.343 RESID 22 (A): N 123.662 123.662 125.210 -1.548 RESID 22 (A): C 179.488 179.488 179.309 0.179 RESID 22 (A): CA 54.847 54.847 55.150 -0.303 RESID 22 (A): CB 17.801 17.801 18.442 -0.641 RESID 23 (L): N 118.917 118.917 119.991 -1.074 RESID 23 (L): C 178.028 178.028 178.784 -0.756 RESID 23 (L): CA 57.713 57.713 57.245 0.468 RESID 23 (L): CB 41.506 41.506 41.385 0.121 RESID 23 (L): H 8.581 8.581 7.461 1.120 RESID 24 (A): N 119.931 119.931 122.129 -2.198 RESID 24 (A): C 180.617 180.617 179.660 0.957 RESID 24 (A): CA 55.350 55.350 54.561 0.789 RESID 24 (A): CB 17.583 17.583 18.010 -0.427 RESID 25 (L): N 119.691 119.691 118.693 0.998 RESID 25 (L): CA 58.078 58.078 57.569 0.509 RESID 25 (L): CB 43.597 43.597 41.198 2.399 RESID 25 (L): H 9.179 9.179 8.634 0.545 RESID 26 (E): N 119.651 119.651 120.249 -0.598 RESID 26 (E): C 179.334 179.334 179.018 0.316 RESID 26 (E): CA 59.584 59.584 58.998 0.586 RESID 26 (E): CB 27.202 27.202 28.655 -1.453 RESID 27 (L): N 119.661 119.661 120.648 -0.987 RESID 27 (L): CA 57.887 57.887 58.133 -0.246 RESID 27 (L): CB 41.591 41.591 41.028 0.563 RESID 27 (L): H 9.410 9.410 7.562 1.848 RESID 28 (T): N 118.484 118.484 114.919 3.565 RESID 28 (T): C 175.898 175.898 176.666 -0.768 RESID 28 (T): CA 67.459 67.459 66.689 0.770 RESID 28 (T): CB 67.948 67.948 68.159 -0.211 RESID 29 (A): N 122.643 122.643 124.959 -2.316 RESID 29 (A): C 179.717 179.717 178.872 0.845 RESID 29 (A): CA 55.919 55.919 54.916 1.003 RESID 29 (A): CB 16.837 16.837 18.086 -1.249 RESID 29 (A): H 8.302 8.302 8.182 0.120 RESID 30 (L): N 117.408 117.408 115.607 1.801 RESID 30 (L): C 178.143 178.143 177.826 0.317 RESID 30 (L): CA 57.384 57.384 56.068 1.316 RESID 30 (L): CB 41.679 41.679 41.526 0.153 RESID 30 (L): H 8.412 8.412 7.912 0.500 RESID 31 (W): N 125.692 125.692 119.683 6.009 RESID 31 (W): C 179.053 179.053 177.916 1.137 RESID 31 (W): CA 59.005 59.005 58.609 0.396 RESID 31 (W): CB 28.142 28.142 31.108 -2.966 RESID 31 (W): H 9.157 9.157 7.632 1.525 RESID 32 (F): N 119.195 119.195 116.178 3.017 RESID 32 (F): CA 61.557 61.557 60.684 0.872 RESID 32 (F): CB 38.384 38.384 37.583 0.801 RESID 32 (F): H 9.374 9.374 6.877 2.497 RESID 33 (Q): C 177.477 177.477 177.583 -0.106 RESID 33 (Q): CA 56.613 56.613 59.086 -2.473 RESID 33 (Q): CB 29.433 29.433 27.279 2.155 RESID 34 (H): N 115.948 115.948 115.874 0.074 RESID 34 (H): C 175.548 175.548 176.427 -0.879 RESID 34 (H): CA 58.733 58.733 57.596 1.137 RESID 34 (H): CB 32.084 32.084 29.244 2.840 RESID 34 (H): H 9.621 9.621 7.309 2.312 RESID 35 (V): N 116.902 116.902 118.828 -1.926 RESID 35 (V): C 177.853 177.853 176.683 1.170 RESID 35 (V): CA 64.075 64.075 64.874 -0.799 RESID 35 (V): CB 30.626 30.626 31.670 -1.044 RESID 36 (M): N 114.145 114.145 116.070 -1.925 RESID 36 (M): C 175.905 175.905 175.889 0.016 RESID 36 (M): H 7.605 7.605 7.277 0.328 RESID 37 (L): N 111.740 111.740 119.451 -7.711 RESID 37 (L): H 7.121 7.121 7.975 -0.854 RESID 38 (L): C 176.457 176.457 175.868 0.589 RESID 39 (K): N 121.418 121.418 120.974 0.444 RESID 39 (K): CA 57.471 57.471 54.545 2.926 RESID 39 (K): H 9.359 9.359 8.118 1.241 RESID 40 (P): CA 60.451 60.451 62.023 -1.572 RESID 42 (V): N 118.166 118.166 123.010 -4.844 RESID 42 (V): C 179.261 179.261 175.934 3.327 RESID 42 (V): CA 67.223 67.223 60.112 7.111 RESID 42 (V): CB 30.941 30.941 34.310 -3.369 RESID 43 (L): N 115.946 115.946 123.870 -7.924 RESID 43 (L): C 178.293 178.293 178.725 -0.432 RESID 43 (L): CA 57.129 57.129 58.303 -1.174 RESID 43 (L): CB 41.030 41.030 40.802 0.228 RESID 44 (C): N 115.006 115.006 116.449 -1.443 RESID 44 (C): C 177.484 177.484 176.701 0.783 RESID 44 (C): CA 59.760 59.760 60.320 -0.560 RESID 44 (C): CB 30.651 30.651 25.997 4.654 RESID 44 (C): H 7.683 7.683 8.331 -0.648 RESID 45 (I): N 119.384 119.384 122.087 -2.703 RESID 45 (I): C 179.575 179.575 177.084 2.491 RESID 45 (I): CA 62.068 62.068 65.270 -3.202 RESID 45 (I): CB 33.583 33.583 37.668 -4.085 RESID 46 (Y): N 120.126 120.126 119.898 0.228 RESID 46 (Y): C 178.397 178.397 176.994 1.403 RESID 46 (Y): CA 59.129 59.129 61.526 -2.397 RESID 46 (Y): CB 35.347 35.347 38.448 -3.101 RESID 46 (Y): H 8.958 8.958 7.982 0.976 RESID 47 (E): N 121.779 121.779 116.079 5.700 RESID 47 (E): C 179.907 179.907 179.033 0.874 RESID 47 (E): CA 57.985 57.985 57.849 0.136 RESID 47 (E): CB 27.290 27.290 29.202 -1.912 RESID 47 (E): H 9.681 9.681 7.982 1.699 RESID 48 (R): N 119.188 119.188 121.951 -2.763 RESID 48 (R): C 181.638 181.638 178.493 3.145 RESID 48 (R): CA 60.299 60.299 59.263 1.036 RESID 48 (R): CB 30.167 30.167 30.043 0.124 RESID 48 (R): H 9.213 9.213 8.202 1.011 RESID 49 (V): N 121.326 121.326 119.514 1.812 RESID 49 (V): C 177.326 177.326 177.200 0.126 RESID 49 (V): CA 66.624 66.624 65.978 0.646 RESID 49 (V): CB 31.280 31.280 31.672 -0.392 RESID 50 (A): N 122.955 122.955 121.973 0.982 RESID 50 (A): C 179.594 179.594 179.365 0.229 RESID 50 (A): CA 55.902 55.902 55.057 0.845 RESID 50 (A): CB 16.623 16.623 18.067 -1.444 RESID 51 (L): N 115.737 115.737 117.179 -1.442 RESID 51 (L): C 177.990 177.990 178.425 -0.435 RESID 51 (L): CA 57.285 57.285 58.157 -0.873 RESID 51 (L): CB 41.369 41.369 40.825 0.544 RESID 52 (F): N 122.707 122.707 118.987 3.720 RESID 52 (F): C 179.142 179.142 177.993 1.149 RESID 52 (F): CA 62.518 62.518 61.652 0.866 RESID 52 (F): CB 38.538 38.538 37.670 0.868 RESID 52 (F): H 8.863 8.863 7.948 0.915 RESID 53 (G): N 110.801 110.801 107.772 3.029 RESID 53 (G): C 175.378 175.378 176.710 -1.332 RESID 53 (G): CA 48.024 48.024 47.105 0.919 RESID 53 (G): H 9.027 9.027 7.724 1.303 RESID 54 (V): N 121.926 121.926 123.001 -1.075 RESID 54 (V): C 177.035 177.035 177.404 -0.369 RESID 54 (V): CA 67.448 67.448 64.725 2.723 RESID 54 (V): CB 31.246 31.246 32.453 -1.207 RESID 54 (V): H 7.948 7.948 8.036 -0.088 RESID 55 (L): N 119.894 119.894 121.250 -1.356 RESID 55 (L): C 178.175 178.175 178.422 -0.247 RESID 55 (L): CA 58.490 58.490 58.396 0.094 RESID 55 (L): CB 42.145 42.145 40.875 1.270 RESID 55 (L): H 8.646 8.646 9.222 -0.576 RESID 56 (G): N 106.262 106.262 106.770 -0.508 RESID 56 (G): C 174.618 174.618 175.684 -1.066 RESID 56 (G): CA 47.533 47.533 47.600 -0.067 RESID 57 (A): N 123.002 123.002 124.672 -1.670 RESID 57 (A): C 178.688 178.688 179.731 -1.043 RESID 57 (A): CA 55.548 55.548 54.997 0.551 RESID 57 (A): CB 18.065 18.065 18.543 -0.478 RESID 58 (A): N 118.866 118.866 121.918 -3.052 RESID 58 (A): C 179.348 179.348 179.810 -0.462 RESID 58 (A): CA 54.763 54.763 55.170 -0.408 RESID 58 (A): CB 17.898 17.898 18.537 -0.639 RESID 58 (A): H 8.674 8.674 8.618 0.056 RESID 59 (L): N 115.384 115.384 120.082 -4.698 RESID 59 (L): C 177.654 177.654 178.772 -1.118 RESID 59 (L): CA 57.387 57.387 57.972 -0.585 RESID 59 (L): CB 41.209 41.209 41.270 -0.061 RESID 60 (I): N 116.140 116.140 118.735 -2.595 RESID 60 (I): C 180.024 180.024 178.120 1.904 RESID 60 (I): CA 64.263 64.263 65.438 -1.175 RESID 60 (I): CB 37.240 37.240 37.553 -0.313 RESID 61 (G): N 110.127 110.127 106.877 3.250 RESID 61 (G): C 173.716 173.716 174.518 -0.802 RESID 61 (G): CA 45.617 45.617 46.354 -0.737 RESID 61 (G): H 9.046 9.046 8.043 1.003 RESID 62 (A): N 118.949 118.949 124.746 -5.797 RESID 62 (A): C 176.192 176.192 178.734 -2.542 RESID 62 (A): CA 53.268 53.268 54.244 -0.976 RESID 62 (A): CB 19.138 19.138 18.502 0.636 RESID 62 (A): H 8.066 8.066 7.677 0.389 RESID 63 (I): N 116.800 116.800 117.748 -0.948 RESID 63 (I): CA 66.739 66.739 62.409 4.330 RESID 63 (I): CB 37.947 37.947 38.026 -0.079 RESID 64 (A): N 123.957 123.957 121.982 1.975 RESID 64 (A): CA 52.934 52.934 49.270 3.664 RESID 64 (A): CB 19.428 19.428 18.767 0.660 RESID 65 (P): CA 65.350 65.350 62.642 2.708 RESID 66 (K): N 116.618 116.618 114.718 1.900 RESID 66 (K): C 177.500 177.500 176.025 1.475 RESID 66 (K): CA 56.547 56.547 59.049 -2.502 RESID 66 (K): CB 30.522 30.522 31.306 -0.784 RESID 67 (T): CA 60.452 60.452 61.548 -1.096 RESID 67 (T): CB 69.948 69.948 69.172 0.776 RESID 68 (P): C 177.070 177.070 177.367 -0.297 RESID 68 (P): CA 63.315 63.315 62.115 1.200 RESID 68 (P): CB 32.458 32.458 32.035 0.423 RESID 69 (L): N 121.517 121.517 115.725 5.792 RESID 69 (L): C 179.448 179.448 176.830 2.618 RESID 69 (L): CA 57.389 57.389 56.565 0.824 RESID 69 (L): CB 42.737 42.737 39.930 2.807 RESID 69 (L): H 8.882 8.882 8.043 0.839 RESID 70 (R): N 114.028 114.028 117.609 -3.581 RESID 70 (R): C 177.925 177.925 177.392 0.533 RESID 70 (R): CA 58.429 58.429 57.114 1.315 RESID 70 (R): CB 29.391 29.391 28.852 0.539 RESID 70 (R): H 8.202 8.202 8.026 0.176 RESID 71 (Y): N 121.740 121.740 118.101 3.639 RESID 71 (Y): CA 57.374 57.374 55.639 1.735 RESID 71 (Y): H 8.136 8.136 7.203 0.933 RESID 72 (V): N 118.416 118.416 122.927 -4.511 RESID 72 (V): C 177.702 177.702 176.858 0.844 RESID 72 (V): CA 66.098 66.098 64.587 1.511 RESID 72 (V): CB 31.343 31.343 31.738 -0.395 RESID 73 (A): N 120.283 120.283 121.854 -1.571 RESID 73 (A): C 179.763 179.763 179.783 -0.020 RESID 73 (A): CA 55.785 55.785 55.176 0.609 RESID 73 (A): CB 19.265 19.265 18.234 1.031 RESID 73 (A): H 9.015 9.015 7.829 1.186 RESID 74 (M): N 115.547 115.547 116.774 -1.227 RESID 74 (M): C 177.223 177.223 178.617 -1.394 RESID 74 (M): CA 61.023 61.023 58.382 2.641 RESID 74 (M): CB 33.777 33.777 31.877 1.900 RESID 74 (M): H 8.163 8.163 7.741 0.422 RESID 75 (V): N 118.690 118.690 118.417 0.273 RESID 75 (V): C 177.166 177.166 177.557 -0.391 RESID 75 (V): CA 67.581 67.581 66.421 1.160 RESID 75 (V): CB 31.408 31.408 30.878 0.530 RESID 75 (V): H 7.554 7.554 8.396 -0.842 RESID 76 (I): N 118.959 118.959 120.640 -1.681 RESID 76 (I): C 178.680 178.680 177.293 1.387 RESID 76 (I): CA 65.839 65.839 64.809 1.030 RESID 76 (I): CB 38.414 38.414 38.120 0.294 RESID 77 (W): N 125.440 125.440 121.564 3.876 RESID 77 (W): C 177.153 177.153 177.987 -0.834 RESID 77 (W): CA 58.779 58.779 59.791 -1.012 RESID 77 (W): CB 30.494 30.494 29.169 1.325 RESID 77 (W): H 9.515 9.515 7.925 1.590 RESID 78 (L): N 118.968 118.968 122.517 -3.549 RESID 78 (L): C 178.381 178.381 178.555 -0.174 RESID 78 (L): CA 58.041 58.041 58.641 -0.599 RESID 78 (L): CB 43.807 43.807 41.026 2.781 RESID 78 (L): H 9.367 9.367 8.420 0.947 RESID 79 (Y): N 118.181 118.181 120.298 -2.117 RESID 79 (Y): C 176.777 176.777 177.662 -0.885 RESID 79 (Y): CA 62.849 62.849 61.394 1.455 RESID 80 (S): N 114.286 114.286 115.194 -0.908 RESID 80 (S): C 175.943 175.943 176.651 -0.708 RESID 80 (S): CA 63.515 63.515 61.422 2.093 RESID 80 (S): CB 63.941 63.941 62.557 1.384 RESID 81 (A): N 121.070 121.070 124.681 -3.611 RESID 81 (A): C 178.208 178.208 179.208 -1.000 RESID 81 (A): CA 55.224 55.224 54.728 0.496 RESID 81 (A): CB 17.897 17.897 18.368 -0.471 RESID 82 (F): N 117.560 117.560 120.591 -3.031 RESID 82 (F): C 176.975 176.975 177.128 -0.153 RESID 82 (F): CA 62.132 62.132 59.830 2.302 RESID 82 (F): CB 38.497 38.497 39.047 -0.550 RESID 83 (R): N 117.110 117.110 119.203 -2.093 RESID 83 (R): C 178.637 178.637 178.335 0.302 RESID 83 (R): CA 60.291 60.291 58.470 1.821 RESID 83 (R): CB 28.625 28.625 29.206 -0.581 RESID 84 (G): N 105.915 105.915 106.560 -0.645 RESID 84 (G): C 177.091 177.091 175.583 1.508 RESID 84 (G): CA 46.128 46.128 46.457 -0.329 RESID 85 (V): N 124.985 124.985 121.935 3.050 RESID 85 (V): C 176.387 176.387 177.750 -1.363 RESID 85 (V): CA 66.960 66.960 65.767 1.193 RESID 85 (V): CB 31.066 31.066 31.796 -0.730 RESID 86 (Q): N 116.522 116.522 119.032 -2.510 RESID 86 (Q): C 179.586 179.586 178.598 0.988 RESID 86 (Q): CA 59.505 59.505 59.132 0.374 RESID 86 (Q): CB 28.762 28.762 28.294 0.468 RESID 87 (L): N 121.211 121.211 119.677 1.534 RESID 87 (L): C 178.396 178.396 179.566 -1.170 RESID 87 (L): CA 57.847 57.847 57.520 0.327 RESID 87 (L): CB 41.924 41.924 41.246 0.678 RESID 87 (L): H 8.955 8.955 7.578 1.377 RESID 88 (T): N 108.251 108.251 114.588 -6.337 RESID 88 (T): C 180.013 180.013 176.308 3.705 RESID 88 (T): CA 65.112 65.112 66.749 -1.637 RESID 88 (T): CB 68.805 68.805 68.935 -0.130 RESID 88 (T): H 8.764 8.764 8.239 0.525 RESID 89 (Y): N 127.947 127.947 122.038 5.909 RESID 89 (Y): C 177.244 177.244 177.303 -0.059 RESID 89 (Y): H 9.868 9.868 7.960 1.908 RESID 90 (E): N 121.163 121.163 117.754 3.409 RESID 90 (E): C 178.671 178.671 178.724 -0.053 RESID 90 (E): H 8.515 8.515 8.006 0.509 RESID 91 (H): N 120.459 120.459 119.734 0.725 RESID 91 (H): C 177.605 177.605 176.887 0.718 RESID 91 (H): CA 57.085 57.085 58.535 -1.450 RESID 91 (H): CB 34.128 34.128 29.822 4.306 RESID 91 (H): H 9.102 9.102 8.116 0.986 RESID 92 (T): N 115.463 115.463 114.580 0.883 RESID 92 (T): C 176.189 176.189 175.655 0.534 RESID 92 (T): CA 67.058 67.058 65.402 1.656 RESID 92 (T): CB 68.564 68.564 69.395 -0.831 RESID 92 (T): H 9.550 9.550 8.211 1.339 RESID 93 (M): N 117.153 117.153 122.324 -5.171 RESID 93 (M): C 176.972 176.972 177.316 -0.344 RESID 93 (M): CA 62.369 62.369 58.172 4.197 RESID 93 (M): CB 33.515 33.515 32.085 1.430 RESID 94 (L): N 117.981 117.981 116.563 1.418 RESID 94 (L): CA 57.489 57.489 56.961 0.528 RESID 94 (L): CB 41.432 41.432 39.763 1.669 RESID 94 (L): H 8.497 8.497 8.102 0.395 RESID 95 (Q): C 178.331 178.331 177.504 0.827 RESID 95 (Q): CA 57.604 57.604 57.492 0.112 RESID 95 (Q): CB 28.200 28.200 28.672 -0.472 RESID 96 (L): N 118.174 118.174 120.317 -2.143 RESID 96 (L): C 177.842 177.842 175.764 2.078 RESID 96 (L): CA 57.747 57.747 56.018 1.729 RESID 96 (L): CB 41.721 41.721 43.017 -1.296 RESID 97 (Y): N 117.359 117.359 116.308 1.051 RESID 97 (Y): CA 57.581 57.581 55.548 2.033 RESID 97 (Y): H 8.485 8.485 7.728 0.757 RESID 98 (P): CA 63.847 63.847 62.247 1.600 RESID 99 (S): CA 58.145 58.145 57.244 0.901 RESID 99 (S): CB 64.506 64.506 63.486 1.020 RESID 101 (F): C 174.992 174.992 172.951 2.041 RESID 102 (A): N 120.614 120.614 123.566 -2.952 RESID 102 (A): C 176.810 176.810 175.854 0.956 RESID 102 (A): CA 54.355 54.355 52.145 2.210 RESID 102 (A): H 7.383 7.383 7.893 -0.510 RESID 103 (T): N 112.507 112.507 118.543 -6.036 RESID 103 (T): C 175.666 175.666 173.389 2.277 RESID 103 (T): CA 59.838 59.838 62.441 -2.603 RESID 103 (T): CB 67.623 67.623 68.920 -1.297 RESID 103 (T): H 9.278 9.278 7.888 1.390 RESID 104 (C): N 122.754 122.754 123.223 -0.469 RESID 104 (C): C 174.474 174.474 173.358 1.116 RESID 104 (C): CA 64.988 64.988 58.244 6.744 RESID 104 (C): CB 42.988 42.988 31.893 11.095 RESID 104 (C): H 9.934 9.934 8.582 1.352 RESID 105 (D): N 121.350 121.350 123.044 -1.694 RESID 105 (D): CB 41.030 41.030 39.774 1.256 RESID 105 (D): H 8.153 8.153 8.862 -0.709 RESID 115 (P): CA 61.148 61.148 62.666 -1.518 RESID 115 (P): CB 30.280 30.280 32.555 -2.275 RESID 116 (L): C 178.163 178.163 175.226 2.937 RESID 116 (L): CA 58.746 58.746 55.020 3.726 RESID 116 (L): CB 42.932 42.932 42.868 0.064 RESID 117 (D): N 116.302 116.302 123.474 -7.172 RESID 117 (D): C 177.528 177.528 176.828 0.700 RESID 117 (D): CB 41.252 41.252 41.484 -0.232 RESID 118 (K): N 118.983 118.983 120.329 -1.346 RESID 118 (K): H 7.538 7.538 8.021 -0.483 RESID 119 (W): C 177.867 177.867 175.656 2.211 RESID 120 (V): N 113.149 113.149 117.332 -4.183 RESID 120 (V): CA 58.651 58.651 59.392 -0.742 RESID 120 (V): CB 31.821 31.821 34.045 -2.224 RESID 120 (V): H 8.936 8.936 7.815 1.121 RESID 121 (P): C 178.888 178.888 178.051 0.837 RESID 121 (P): CA 65.185 65.185 64.451 0.734 RESID 121 (P): CB 31.781 31.781 31.867 -0.086 RESID 122 (Q): N 116.304 116.304 119.232 -2.928 RESID 122 (Q): C 174.326 174.326 176.461 -2.135 RESID 122 (Q): CA 58.463 58.463 58.417 0.046 RESID 122 (Q): H 9.809 9.809 8.771 1.038 RESID 123 (V): N 113.254 113.254 119.099 -5.845 RESID 123 (V): C 175.777 175.777 175.730 0.047 RESID 123 (V): CA 61.689 61.689 61.806 -0.117 RESID 123 (V): CB 35.373 35.373 30.818 4.555 RESID 123 (V): H 8.219 8.219 7.907 0.312 RESID 124 (F): N 112.242 112.242 122.615 -10.373 RESID 124 (F): C 172.759 172.759 175.822 -3.063 RESID 124 (F): CB 39.318 39.318 39.901 -0.583 RESID 125 (V): N 115.233 115.233 121.868 -6.635 RESID 125 (V): C 177.034 177.034 173.378 3.656 RESID 125 (V): CA 61.950 61.950 60.903 1.047 RESID 125 (V): CB 33.376 33.376 32.527 0.849 RESID 125 (V): H 7.799 7.799 7.621 0.178 RESID 126 (A): N 130.709 130.709 125.527 5.182 RESID 126 (A): C 175.920 175.920 174.865 1.055 RESID 126 (A): CA 54.493 54.493 51.529 2.963 RESID 126 (A): CB 17.215 17.215 21.035 -3.820 RESID 126 (A): H 9.014 9.014 7.875 1.139 RESID 127 (S): N 112.716 112.716 112.919 -0.203 RESID 127 (S): CA 58.101 58.101 57.489 0.612 RESID 127 (S): CB 64.539 64.539 64.775 -0.236 RESID 127 (S): H 8.145 8.145 8.299 -0.154 RESID 128 (G): N 106.487 106.487 108.238 -1.751 RESID 128 (G): C 177.047 177.047 172.946 4.101 RESID 128 (G): CA 46.296 46.296 44.475 1.821 RESID 128 (G): H 8.595 8.595 8.326 0.269 RESID 129 (D): C 177.916 177.916 175.887 2.029 RESID 129 (D): CB 43.975 43.975 41.558 2.417 RESID 130 (C): N 122.984 122.984 118.262 4.722 RESID 130 (C): C 173.312 173.312 175.207 -1.895 RESID 130 (C): CA 64.581 64.581 57.756 6.825 RESID 130 (C): CB 42.879 42.879 28.166 14.713 RESID 130 (C): H 9.948 9.948 7.997 1.951 RESID 131 (A): N 121.534 121.534 123.370 -1.836 RESID 131 (A): CA 52.640 52.640 52.744 -0.104 RESID 131 (A): CB 18.497 18.497 19.386 -0.889 RESID 131 (A): H 9.869 9.869 8.247 1.622 RESID 136 (D): C 172.916 172.916 175.005 -2.089 RESID 137 (F): N 117.677 117.677 117.426 0.251 RESID 137 (F): CA 57.310 57.310 57.234 0.076 RESID 137 (F): CB 42.927 42.927 39.134 3.793 RESID 137 (F): H 8.959 8.959 8.529 0.430 RESID 138 (L): CB 43.547 43.547 42.096 1.452 RESID 139 (G): C 176.262 176.262 173.779 2.483 RESID 139 (G): CA 46.123 46.123 46.297 -0.174 RESID 140 (L): N 124.207 124.207 119.282 4.925 RESID 140 (L): CB 40.503 40.503 44.675 -4.172 RESID 142 (M): CA 56.442 56.442 60.535 -4.093 RESID 143 (P): CA 63.254 63.254 65.985 -2.731 RESID 144 (Q): C 177.307 177.307 178.624 -1.317 RESID 145 (W): N 120.795 120.795 120.717 0.078 RESID 145 (W): C 178.709 178.709 179.023 -0.314 RESID 145 (W): CA 59.535 59.535 59.197 0.338 RESID 145 (W): CB 29.345 29.345 29.627 -0.282 RESID 145 (W): H 8.386 8.386 7.762 0.624 RESID 146 (L): N 118.336 118.336 120.652 -2.316 RESID 146 (L): C 177.115 177.115 179.185 -2.070 RESID 146 (L): CA 57.793 57.793 57.926 -0.133 RESID 146 (L): CB 41.616 41.616 41.223 0.393 RESID 146 (L): H 9.033 9.033 9.085 -0.052 RESID 147 (L): N 123.772 123.772 120.603 3.169 RESID 147 (L): C 178.787 178.787 178.888 -0.101 RESID 147 (L): CA 58.052 58.052 58.509 -0.457 RESID 147 (L): CB 41.047 41.047 41.148 -0.101 RESID 147 (L): H 8.480 8.480 8.515 -0.035 RESID 148 (G): N 104.457 104.457 107.980 -3.523 RESID 148 (G): C 174.667 174.667 176.374 -1.707 RESID 148 (G): CA 48.102 48.102 47.447 0.655 RESID 149 (I): N 121.815 121.815 121.935 -0.120 RESID 149 (I): C 177.725 177.725 177.138 0.587 RESID 149 (I): CA 65.997 65.997 62.172 3.825 RESID 149 (I): CB 38.262 38.262 37.986 0.276 RESID 150 (F): N 118.894 118.894 120.011 -1.117 RESID 150 (F): C 178.929 178.929 177.668 1.261 RESID 150 (F): CA 63.591 63.591 61.283 2.308 RESID 150 (F): CB 38.417 38.417 38.868 -0.451 RESID 151 (I): N 120.535 120.535 118.380 2.155 RESID 151 (I): C 177.347 177.347 177.072 0.275 RESID 151 (I): CA 66.478 66.478 65.184 1.294 RESID 151 (I): CB 37.302 37.302 37.374 -0.072 RESID 152 (A): N 122.855 122.855 123.573 -0.718 RESID 152 (A): C 179.165 179.165 179.954 -0.789 RESID 152 (A): CA 56.272 56.272 55.473 0.799 RESID 152 (A): CB 17.993 17.993 17.843 0.150 RESID 153 (Y): N 116.156 116.156 118.037 -1.881 RESID 153 (Y): C 179.682 179.682 178.246 1.436 RESID 153 (Y): CA 64.391 64.391 58.819 5.572 RESID 153 (Y): CB 39.553 39.553 38.029 1.524 RESID 153 (Y): H 8.680 8.680 7.573 1.107 RESID 154 (L): N 122.327 122.327 122.179 0.148 RESID 154 (L): C 177.336 177.336 179.179 -1.843 RESID 154 (L): CA 57.905 57.905 58.078 -0.173 RESID 154 (L): CB 42.009 42.009 41.469 0.540 RESID 155 (I): N 119.079 119.079 119.661 -0.582 RESID 155 (I): C 177.589 177.589 178.306 -0.717 RESID 155 (I): CA 65.996 65.996 65.381 0.615 RESID 155 (I): CB 38.179 38.179 38.004 0.175 RESID 156 (V): N 117.551 117.551 120.571 -3.020 RESID 156 (V): C 176.163 176.163 177.394 -1.231 RESID 156 (V): CA 67.664 67.664 67.272 0.392 RESID 156 (V): CB 31.694 31.694 31.655 0.039 RESID 157 (A): N 122.470 122.470 122.940 -0.470 RESID 157 (A): C 179.076 179.076 179.470 -0.394 RESID 157 (A): CA 54.803 54.803 55.543 -0.740 RESID 157 (A): CB 16.120 16.120 18.605 -2.485 RESID 158 (V): N 116.045 116.045 115.658 0.387 RESID 158 (V): C 177.491 177.491 177.892 -0.401 RESID 158 (V): CA 67.160 67.160 66.173 0.987 RESID 158 (V): CB 31.331 31.331 31.563 -0.232 RESID 159 (L): N 116.776 116.776 118.573 -1.797 RESID 159 (L): C 178.312 178.312 178.855 -0.543 RESID 159 (L): CA 57.443 57.443 57.431 0.012 RESID 159 (L): CB 41.567 41.567 41.864 -0.297 RESID 160 (V): N 118.890 118.890 116.275 2.615 RESID 160 (V): C 177.508 177.508 177.831 -0.323 RESID 160 (V): CA 67.366 67.366 65.329 2.037 RESID 160 (V): CB 31.106 31.106 32.270 -1.163 RESID 161 (V): N 118.360 118.360 114.050 4.310 RESID 161 (V): C 176.607 176.607 176.031 0.576 RESID 161 (V): CA 67.614 67.614 64.154 3.460 RESID 161 (V): CB 31.646 31.646 32.534 -0.888 N HA C CA CB H RESID 12 (R): ----- ----- -0.205 -1.187 0.002 ----- RESID 13 (G): 1.756 ----- -0.874 -1.615 ----- ----- RESID 14 (A): -1.298 ----- -0.153 0.170 ----- 0.943 RESID 15 (W): 0.868 ----- 0.899 1.546 0.902 -0.282 RESID 16 (L): -3.244 ----- -0.964 -0.048 0.287 0.594 RESID 17 (L): -1.834 ----- -0.134 -0.640 -0.728 ----- RESID 18 (M): 2.902 ----- 1.788 3.455 0.681 ----- RESID 19 (A): 1.288 ----- -0.703 0.249 -0.557 0.313 RESID 20 (F): -0.063 ----- -0.651 1.391 -0.558 ----- RESID 21 (T): -7.937 ----- -2.183 -1.689 0.343 ----- RESID 22 (A): -1.548 ----- 0.179 -0.303 -0.641 ----- RESID 23 (L): -1.074 ----- -0.756 0.468 0.121 1.120 RESID 24 (A): -2.198 ----- 0.957 0.789 -0.427 ----- RESID 25 (L): 0.998 ----- ----- 0.509 2.399 0.545 RESID 26 (E): -0.598 ----- 0.316 0.586 -1.453 ----- RESID 27 (L): -0.987 ----- ----- -0.246 0.563 1.848 RESID 28 (T): 3.565 ----- -0.768 0.770 -0.211 ----- RESID 29 (A): -2.316 ----- 0.845 1.003 -1.249 0.120 RESID 30 (L): 1.801 ----- 0.317 1.316 0.153 0.500 RESID 31 (W): 6.009 ----- 1.137 0.396 -2.966 1.525 RESID 32 (F): 3.017 ----- ----- 0.872 0.801 2.497 RESID 33 (Q): ----- ----- -0.106 -2.473 2.155 ----- RESID 34 (H): 0.074 ----- -0.879 1.137 2.840 2.312 RESID 35 (V): -1.926 ----- 1.170 -0.799 -1.044 ----- RESID 36 (M): -1.925 ----- 0.016 ----- ----- 0.328 RESID 37 (L): -7.711 ----- ----- ----- ----- -0.854 RESID 38 (L): ----- ----- 0.589 ----- ----- ----- RESID 39 (K): 0.444 ----- ----- 2.926 ----- 1.241 RESID 40 (P): ----- ----- ----- -1.572 ----- ----- RESID 42 (V): -4.844 ----- 3.327 7.111 -3.369 ----- RESID 43 (L): -7.924 ----- -0.432 -1.174 0.228 ----- RESID 44 (C): -1.443 ----- 0.783 -0.560 4.654 -0.648 RESID 45 (I): -2.703 ----- 2.491 -3.202 -4.085 ----- RESID 46 (Y): 0.228 ----- 1.403 -2.397 -3.101 0.976 RESID 47 (E): 5.700 ----- 0.874 0.136 -1.912 1.699 RESID 48 (R): -2.763 ----- 3.145 1.036 0.124 1.011 RESID 49 (V): 1.812 ----- 0.126 0.646 -0.392 ----- RESID 50 (A): 0.982 ----- 0.229 0.845 -1.444 ----- RESID 51 (L): -1.442 ----- -0.435 -0.873 0.544 ----- RESID 52 (F): 3.720 ----- 1.149 0.866 0.868 0.915 RESID 53 (G): 3.029 ----- -1.332 0.919 ----- 1.303 RESID 54 (V): -1.075 ----- -0.369 2.723 -1.207 -0.088 RESID 55 (L): -1.356 ----- -0.247 0.094 1.270 -0.576 RESID 56 (G): -0.508 ----- -1.066 -0.067 ----- ----- RESID 57 (A): -1.670 ----- -1.043 0.551 -0.478 ----- RESID 58 (A): -3.052 ----- -0.462 -0.408 -0.639 0.056 RESID 59 (L): -4.698 ----- -1.118 -0.585 -0.061 ----- RESID 60 (I): -2.595 ----- 1.904 -1.175 -0.313 ----- RESID 61 (G): 3.250 ----- -0.802 -0.737 ----- 1.003 RESID 62 (A): -5.797 ----- -2.542 -0.976 0.636 0.389 RESID 63 (I): -0.948 ----- ----- 4.330 -0.079 ----- RESID 64 (A): 1.975 ----- ----- 3.664 0.660 ----- RESID 65 (P): ----- ----- ----- 2.708 ----- ----- RESID 66 (K): 1.900 ----- 1.475 -2.502 -0.784 ----- RESID 67 (T): ----- ----- ----- -1.096 0.776 ----- RESID 68 (P): ----- ----- -0.297 1.200 0.423 ----- RESID 69 (L): 5.792 ----- 2.618 0.824 2.807 0.839 RESID 70 (R): -3.581 ----- 0.533 1.315 0.539 0.176 RESID 71 (Y): 3.639 ----- ----- 1.735 ----- 0.933 RESID 72 (V): -4.511 ----- 0.844 1.511 -0.395 ----- RESID 73 (A): -1.571 ----- -0.020 0.609 1.031 1.186 RESID 74 (M): -1.227 ----- -1.394 2.641 1.900 0.422 RESID 75 (V): 0.273 ----- -0.391 1.160 0.530 -0.842 RESID 76 (I): -1.681 ----- 1.387 1.030 0.294 ----- RESID 77 (W): 3.876 ----- -0.834 -1.012 1.325 1.590 RESID 78 (L): -3.549 ----- -0.174 -0.599 2.781 0.947 RESID 79 (Y): -2.117 ----- -0.885 1.455 ----- ----- RESID 80 (S): -0.908 ----- -0.708 2.093 1.384 ----- RESID 81 (A): -3.611 ----- -1.000 0.496 -0.471 ----- RESID 82 (F): -3.031 ----- -0.153 2.302 -0.550 ----- RESID 83 (R): -2.093 ----- 0.302 1.821 -0.581 ----- RESID 84 (G): -0.645 ----- 1.508 -0.329 ----- ----- RESID 85 (V): 3.050 ----- -1.363 1.193 -0.730 ----- RESID 86 (Q): -2.510 ----- 0.988 0.374 0.468 ----- RESID 87 (L): 1.534 ----- -1.170 0.327 0.678 1.377 RESID 88 (T): -6.337 ----- 3.705 -1.637 -0.130 0.525 RESID 89 (Y): 5.909 ----- -0.059 ----- ----- 1.908 RESID 90 (E): 3.409 ----- -0.053 ----- ----- 0.509 RESID 91 (H): 0.725 ----- 0.718 -1.450 4.306 0.986 RESID 92 (T): 0.883 ----- 0.534 1.656 -0.831 1.339 RESID 93 (M): -5.171 ----- -0.344 4.197 1.430 ----- RESID 94 (L): 1.418 ----- ----- 0.528 1.669 0.395 RESID 95 (Q): ----- ----- 0.827 0.112 -0.472 ----- RESID 96 (L): -2.143 ----- 2.078 1.729 -1.296 ----- RESID 97 (Y): 1.051 ----- ----- 2.033 ----- 0.757 RESID 98 (P): ----- ----- ----- 1.600 ----- ----- RESID 99 (S): ----- ----- ----- 0.901 1.020 ----- RESID 101 (F): ----- ----- 2.041 ----- ----- ----- RESID 102 (A): -2.952 ----- 0.956 2.210 ----- -0.510 RESID 103 (T): -6.036 ----- 2.277 -2.603 -1.297 1.390 RESID 104 (C): -0.469 ----- 1.116 6.744 11.095 1.352 RESID 105 (D): -1.694 ----- ----- ----- 1.256 -0.709 RESID 115 (P): ----- ----- ----- -1.518 -2.275 ----- RESID 116 (L): ----- ----- 2.937 3.726 0.064 ----- RESID 117 (D): -7.172 ----- 0.700 ----- -0.232 ----- RESID 118 (K): -1.346 ----- ----- ----- ----- -0.483 RESID 119 (W): ----- ----- 2.211 ----- ----- ----- RESID 120 (V): -4.183 ----- ----- -0.742 -2.224 1.121 RESID 121 (P): ----- ----- 0.837 0.734 -0.086 ----- RESID 122 (Q): -2.928 ----- -2.135 0.046 ----- 1.038 RESID 123 (V): -5.845 ----- 0.047 -0.117 4.555 0.312 RESID 124 (F): -10.373 ----- -3.063 ----- -0.583 ----- RESID 125 (V): -6.635 ----- 3.656 1.047 0.849 0.178 RESID 126 (A): 5.182 ----- 1.055 2.963 -3.820 1.139 RESID 127 (S): -0.203 ----- ----- 0.612 -0.236 -0.154 RESID 128 (G): -1.751 ----- 4.101 1.821 ----- 0.269 RESID 129 (D): ----- ----- 2.029 ----- 2.417 ----- RESID 130 (C): 4.722 ----- -1.895 6.825 14.713 1.951 RESID 131 (A): -1.836 ----- ----- -0.104 -0.889 1.622 RESID 136 (D): ----- ----- -2.089 ----- ----- ----- RESID 137 (F): 0.251 ----- ----- 0.076 3.793 0.430 RESID 138 (L): ----- ----- ----- ----- 1.452 ----- RESID 139 (G): ----- ----- 2.483 -0.174 ----- ----- RESID 140 (L): 4.925 ----- ----- ----- -4.172 ----- RESID 142 (M): ----- ----- ----- -4.093 ----- ----- RESID 143 (P): ----- ----- ----- -2.731 ----- ----- RESID 144 (Q): ----- ----- -1.317 ----- ----- ----- RESID 145 (W): 0.078 ----- -0.314 0.338 -0.282 0.624 RESID 146 (L): -2.316 ----- -2.070 -0.133 0.393 -0.052 RESID 147 (L): 3.169 ----- -0.101 -0.457 -0.101 -0.035 RESID 148 (G): -3.523 ----- -1.707 0.655 ----- ----- RESID 149 (I): -0.120 ----- 0.587 3.825 0.276 ----- RESID 150 (F): -1.117 ----- 1.261 2.308 -0.451 ----- RESID 151 (I): 2.155 ----- 0.275 1.294 -0.072 ----- RESID 152 (A): -0.718 ----- -0.789 0.799 0.150 ----- RESID 153 (Y): -1.881 ----- 1.436 5.572 1.524 1.107 RESID 154 (L): 0.148 ----- -1.843 -0.173 0.540 ----- RESID 155 (I): -0.582 ----- -0.717 0.615 0.175 ----- RESID 156 (V): -3.020 ----- -1.231 0.392 0.039 ----- RESID 157 (A): -0.470 ----- -0.394 -0.740 -2.485 ----- RESID 158 (V): 0.387 ----- -0.401 0.987 -0.232 ----- RESID 159 (L): -1.797 ----- -0.543 0.012 -0.297 ----- RESID 160 (V): 2.615 ----- -0.323 2.037 -1.163 ----- RESID 161 (V): 4.310 ----- 0.576 3.460 -0.888 ----- DATA CS_STAT_INFO N RMS: 3.335 ppm Count: 113 Average Difference: 0.774 +/- 3.258 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.428 ppm Count: 108 Average Difference: -0.220 +/- 1.418 ppm DATA CS_STAT_INFO CA RMS: 2.025 ppm Count: 118 Average Difference: -0.697 +/- 1.910 ppm DATA CS_STAT_INFO CB RMS: 2.410 ppm Count: 104 Average Difference: -0.307 +/- 2.402 ppm DATA CS_STAT_INFO HN RMS: 1.037 ppm Count: 62 Average Difference: -0.698 +/- 0.774 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 11 (G): N 108.456 108.456 107.570 0.886 RESID 11 (G): H 8.433 8.433 7.567 0.866 RESID 12 (R): C 178.053 178.053 178.361 -0.308 RESID 12 (R): CA 57.504 57.504 59.650 -2.146 RESID 12 (R): CB 30.522 30.522 30.515 0.007 RESID 13 (G): N 108.265 108.265 108.341 -0.076 RESID 13 (G): C 175.091 175.091 176.288 -1.197 RESID 13 (G): CA 45.326 45.326 47.065 -1.739 RESID 14 (A): N 123.181 123.181 124.376 -1.195 RESID 14 (A): C 179.173 179.173 179.662 -0.489 RESID 14 (A): CA 55.061 55.061 54.414 0.647 RESID 14 (A): H 9.285 9.285 8.370 0.915 RESID 15 (W): N 116.733 116.733 117.602 -0.869 RESID 15 (W): C 179.425 179.425 178.559 0.866 RESID 15 (W): CA 58.960 58.960 58.819 0.141 RESID 15 (W): CB 29.529 29.529 29.467 0.062 RESID 15 (W): H 7.091 7.091 6.885 0.206 RESID 16 (L): N 118.671 118.671 121.216 -2.545 RESID 16 (L): C 178.461 178.461 179.302 -0.841 RESID 16 (L): CA 58.246 58.246 58.391 -0.145 RESID 16 (L): CB 41.369 41.369 41.105 0.264 RESID 16 (L): H 9.180 9.180 9.138 0.042 RESID 17 (L): N 118.515 118.515 120.128 -1.613 RESID 17 (L): C 178.787 178.787 179.030 -0.243 RESID 17 (L): CA 57.832 57.832 58.661 -0.829 RESID 17 (L): CB 41.395 41.395 41.043 0.352 RESID 18 (M): N 120.633 120.633 119.769 0.864 RESID 18 (M): C 180.469 180.469 178.643 1.826 RESID 18 (M): CA 60.277 60.277 57.758 2.519 RESID 18 (M): CB 31.789 31.789 31.469 0.320 RESID 19 (A): N 123.958 123.958 122.233 1.725 RESID 19 (A): C 178.210 178.210 179.141 -0.931 RESID 19 (A): CA 55.468 55.468 55.134 0.334 RESID 19 (A): CB 17.865 17.865 18.235 -0.370 RESID 19 (A): H 9.398 9.398 9.163 0.235 RESID 20 (F): N 118.424 118.424 119.798 -1.374 RESID 20 (F): C 176.674 176.674 177.448 -0.774 RESID 20 (F): CA 62.546 62.546 61.642 0.904 RESID 20 (F): CB 38.697 38.697 39.223 -0.526 RESID 21 (T): N 109.220 109.220 114.681 -5.461 RESID 21 (T): C 174.203 174.203 176.803 -2.600 RESID 21 (T): CA 66.052 66.052 66.810 -0.758 RESID 21 (T): CB 68.956 68.956 68.246 0.710 RESID 22 (A): N 123.662 123.662 126.156 -2.494 RESID 22 (A): C 179.488 179.488 179.818 -0.330 RESID 22 (A): CA 54.847 54.847 55.056 -0.209 RESID 22 (A): CB 17.801 17.801 18.439 -0.638 RESID 23 (L): N 118.917 118.917 120.365 -1.448 RESID 23 (L): C 178.028 178.028 179.162 -1.134 RESID 23 (L): CA 57.713 57.713 57.283 0.430 RESID 23 (L): CB 41.506 41.506 40.493 1.013 RESID 23 (L): H 8.581 8.581 8.492 0.089 RESID 24 (A): N 119.931 119.931 122.724 -2.793 RESID 24 (A): C 180.617 180.617 179.847 0.770 RESID 24 (A): CA 55.350 55.350 54.962 0.388 RESID 24 (A): CB 17.583 17.583 18.744 -1.161 RESID 25 (L): N 119.691 119.691 118.872 0.819 RESID 25 (L): CA 58.078 58.078 58.156 -0.078 RESID 25 (L): CB 43.597 43.597 41.412 2.185 RESID 25 (L): H 9.179 9.179 8.780 0.399 RESID 26 (E): N 119.651 119.651 117.864 1.787 RESID 26 (E): C 179.334 179.334 179.085 0.249 RESID 26 (E): CA 59.584 59.584 58.938 0.646 RESID 26 (E): CB 27.202 27.202 29.592 -2.390 RESID 27 (L): N 119.661 119.661 121.589 -1.928 RESID 27 (L): CA 57.887 57.887 57.170 0.717 RESID 27 (L): CB 41.591 41.591 41.285 0.306 RESID 27 (L): H 9.410 9.410 7.598 1.812 RESID 28 (T): N 118.484 118.484 114.077 4.407 RESID 28 (T): C 175.898 175.898 176.561 -0.663 RESID 28 (T): CA 67.459 67.459 66.233 1.226 RESID 28 (T): CB 67.948 67.948 68.597 -0.649 RESID 29 (A): N 122.643 122.643 124.567 -1.924 RESID 29 (A): C 179.717 179.717 178.551 1.166 RESID 29 (A): CA 55.919 55.919 54.785 1.134 RESID 29 (A): CB 16.837 16.837 18.053 -1.216 RESID 29 (A): H 8.302 8.302 7.277 1.025 RESID 30 (L): N 117.408 117.408 117.718 -0.310 RESID 30 (L): C 178.143 178.143 176.747 1.396 RESID 30 (L): CA 57.384 57.384 56.057 1.327 RESID 30 (L): CB 41.679 41.679 41.649 0.030 RESID 30 (L): H 8.412 8.412 7.841 0.571 RESID 31 (W): N 125.692 125.692 119.300 6.392 RESID 31 (W): C 179.053 179.053 177.382 1.671 RESID 31 (W): CA 59.005 59.005 57.621 1.384 RESID 31 (W): CB 28.142 28.142 29.802 -1.660 RESID 31 (W): H 9.157 9.157 7.073 2.084 RESID 32 (F): N 119.195 119.195 119.290 -0.095 RESID 32 (F): CA 61.557 61.557 58.980 2.577 RESID 32 (F): CB 38.384 38.384 36.287 2.097 RESID 32 (F): H 9.374 9.374 8.200 1.174 RESID 33 (Q): C 177.477 177.477 177.652 -0.175 RESID 33 (Q): CA 56.613 56.613 58.601 -1.988 RESID 33 (Q): CB 29.433 29.433 26.547 2.886 RESID 34 (H): N 115.948 115.948 118.063 -2.115 RESID 34 (H): C 175.548 175.548 177.734 -2.186 RESID 34 (H): CA 58.733 58.733 57.883 0.850 RESID 34 (H): CB 32.084 32.084 29.685 2.399 RESID 34 (H): H 9.621 9.621 7.536 2.085 RESID 35 (V): N 116.902 116.902 119.578 -2.676 RESID 35 (V): C 177.853 177.853 177.127 0.726 RESID 35 (V): CA 64.075 64.075 65.240 -1.165 RESID 35 (V): CB 30.626 30.626 31.925 -1.299 RESID 36 (M): N 114.145 114.145 116.526 -2.381 RESID 36 (M): C 175.905 175.905 176.570 -0.665 RESID 36 (M): H 7.605 7.605 7.808 -0.203 RESID 37 (L): N 111.740 111.740 114.788 -3.048 RESID 37 (L): H 7.121 7.121 7.783 -0.662 RESID 38 (L): C 176.457 176.457 177.877 -1.420 RESID 39 (K): N 121.418 121.418 121.690 -0.272 RESID 39 (K): CA 57.471 57.471 57.848 -0.377 RESID 39 (K): H 9.359 9.359 8.243 1.116 RESID 40 (P): CA 60.451 60.451 64.064 -3.614 RESID 42 (V): N 118.166 118.166 120.083 -1.917 RESID 42 (V): C 179.261 179.261 177.212 2.049 RESID 42 (V): CA 67.223 67.223 63.585 3.638 RESID 42 (V): CB 30.941 30.941 31.636 -0.695 RESID 43 (L): N 115.946 115.946 120.362 -4.416 RESID 43 (L): C 178.293 178.293 178.685 -0.392 RESID 43 (L): CA 57.129 57.129 57.767 -0.638 RESID 43 (L): CB 41.030 41.030 41.585 -0.555 RESID 44 (C): N 115.006 115.006 115.248 -0.242 RESID 44 (C): C 177.484 177.484 177.108 0.376 RESID 44 (C): CA 59.760 59.760 62.080 -2.320 RESID 44 (C): CB 30.651 30.651 26.505 4.146 RESID 44 (C): H 7.683 7.683 8.231 -0.548 RESID 45 (I): N 119.384 119.384 121.540 -2.156 RESID 45 (I): C 179.575 179.575 177.096 2.479 RESID 45 (I): CA 62.068 62.068 64.936 -2.868 RESID 45 (I): CB 33.583 33.583 37.352 -3.769 RESID 46 (Y): N 120.126 120.126 120.434 -0.308 RESID 46 (Y): C 178.397 178.397 177.369 1.028 RESID 46 (Y): CA 59.129 59.129 60.616 -1.487 RESID 46 (Y): CB 35.347 35.347 38.244 -2.897 RESID 46 (Y): H 8.958 8.958 7.857 1.101 RESID 47 (E): N 121.779 121.779 117.450 4.329 RESID 47 (E): C 179.907 179.907 179.154 0.753 RESID 47 (E): CA 57.985 57.985 58.257 -0.272 RESID 47 (E): CB 27.290 27.290 29.820 -2.530 RESID 47 (E): H 9.681 9.681 7.843 1.838 RESID 48 (R): N 119.188 119.188 121.101 -1.913 RESID 48 (R): C 181.638 181.638 179.011 2.627 RESID 48 (R): CA 60.299 60.299 59.310 0.989 RESID 48 (R): CB 30.167 30.167 30.289 -0.122 RESID 48 (R): H 9.213 9.213 8.640 0.573 RESID 49 (V): N 121.326 121.326 117.982 3.344 RESID 49 (V): C 177.326 177.326 177.219 0.107 RESID 49 (V): CA 66.624 66.624 65.923 0.701 RESID 49 (V): CB 31.280 31.280 31.519 -0.239 RESID 50 (A): N 122.955 122.955 122.822 0.133 RESID 50 (A): C 179.594 179.594 179.381 0.213 RESID 50 (A): CA 55.902 55.902 54.908 0.994 RESID 50 (A): CB 16.623 16.623 18.269 -1.646 RESID 51 (L): N 115.737 115.737 118.523 -2.786 RESID 51 (L): C 177.990 177.990 178.205 -0.215 RESID 51 (L): CA 57.285 57.285 57.980 -0.695 RESID 51 (L): CB 41.369 41.369 41.340 0.028 RESID 52 (F): N 122.707 122.707 120.510 2.197 RESID 52 (F): C 179.142 179.142 178.068 1.074 RESID 52 (F): CA 62.518 62.518 60.774 1.744 RESID 52 (F): CB 38.538 38.538 39.024 -0.486 RESID 52 (F): H 8.863 8.863 7.993 0.870 RESID 53 (G): N 110.801 110.801 108.546 2.255 RESID 53 (G): C 175.378 175.378 175.973 -0.595 RESID 53 (G): CA 48.024 48.024 47.365 0.659 RESID 53 (G): H 9.027 9.027 7.781 1.246 RESID 54 (V): N 121.926 121.926 122.374 -0.448 RESID 54 (V): C 177.035 177.035 177.416 -0.381 RESID 54 (V): CA 67.448 67.448 64.829 2.619 RESID 54 (V): CB 31.246 31.246 32.338 -1.092 RESID 54 (V): H 7.948 7.948 8.274 -0.326 RESID 55 (L): N 119.894 119.894 121.063 -1.169 RESID 55 (L): C 178.175 178.175 178.451 -0.276 RESID 55 (L): CA 58.490 58.490 58.046 0.444 RESID 55 (L): CB 42.145 42.145 40.847 1.298 RESID 55 (L): H 8.646 8.646 9.120 -0.474 RESID 56 (G): N 106.262 106.262 106.354 -0.092 RESID 56 (G): C 174.618 174.618 175.337 -0.719 RESID 56 (G): CA 47.533 47.533 46.853 0.680 RESID 57 (A): N 123.002 123.002 124.607 -1.605 RESID 57 (A): C 178.688 178.688 179.610 -0.922 RESID 57 (A): CA 55.548 55.548 55.037 0.511 RESID 57 (A): CB 18.065 18.065 18.327 -0.262 RESID 58 (A): N 118.866 118.866 120.515 -1.649 RESID 58 (A): C 179.348 179.348 179.117 0.231 RESID 58 (A): CA 54.763 54.763 54.643 0.120 RESID 58 (A): CB 17.898 17.898 18.949 -1.051 RESID 58 (A): H 8.674 8.674 7.616 1.058 RESID 59 (L): N 115.384 115.384 120.610 -5.226 RESID 59 (L): C 177.654 177.654 178.949 -1.295 RESID 59 (L): CA 57.387 57.387 57.748 -0.361 RESID 59 (L): CB 41.209 41.209 41.350 -0.141 RESID 60 (I): N 116.140 116.140 117.049 -0.909 RESID 60 (I): C 180.024 180.024 178.353 1.671 RESID 60 (I): CA 64.263 64.263 64.575 -0.312 RESID 60 (I): CB 37.240 37.240 37.021 0.219 RESID 61 (G): N 110.127 110.127 106.710 3.417 RESID 61 (G): C 173.716 173.716 175.691 -1.975 RESID 61 (G): CA 45.617 45.617 46.010 -0.393 RESID 61 (G): H 9.046 9.046 7.532 1.514 RESID 62 (A): N 118.949 118.949 124.763 -5.814 RESID 62 (A): C 176.192 176.192 178.628 -2.436 RESID 62 (A): CA 53.268 53.268 55.028 -1.760 RESID 62 (A): CB 19.138 19.138 18.198 0.940 RESID 62 (A): H 8.066 8.066 7.841 0.225 RESID 63 (I): N 116.800 116.800 117.824 -1.024 RESID 63 (I): CA 66.739 66.739 62.361 4.378 RESID 63 (I): CB 37.947 37.947 37.603 0.344 RESID 64 (A): N 123.957 123.957 122.465 1.492 RESID 64 (A): CA 52.934 52.934 49.079 3.855 RESID 64 (A): CB 19.428 19.428 19.407 0.021 RESID 65 (P): CA 65.350 65.350 63.248 2.102 RESID 66 (K): N 116.618 116.618 124.592 -7.974 RESID 66 (K): C 177.500 177.500 177.945 -0.445 RESID 66 (K): CA 56.547 56.547 59.775 -3.228 RESID 66 (K): CB 30.522 30.522 31.485 -0.963 RESID 67 (T): CA 60.452 60.452 64.473 -4.021 RESID 67 (T): CB 69.948 69.948 67.410 2.538 RESID 68 (P): C 177.070 177.070 177.251 -0.181 RESID 68 (P): CA 63.315 63.315 62.694 0.621 RESID 68 (P): CB 32.458 32.458 31.580 0.878 RESID 69 (L): N 121.517 121.517 116.791 4.726 RESID 69 (L): C 179.448 179.448 177.597 1.851 RESID 69 (L): CA 57.389 57.389 56.709 0.680 RESID 69 (L): CB 42.737 42.737 40.442 2.295 RESID 69 (L): H 8.882 8.882 8.142 0.740 RESID 70 (R): N 114.028 114.028 120.366 -6.338 RESID 70 (R): C 177.925 177.925 178.098 -0.173 RESID 70 (R): CA 58.429 58.429 58.358 0.071 RESID 70 (R): CB 29.391 29.391 29.196 0.195 RESID 70 (R): H 8.202 8.202 8.137 0.065 RESID 71 (Y): N 121.740 121.740 116.670 5.070 RESID 71 (Y): CA 57.374 57.374 56.333 1.041 RESID 71 (Y): H 8.136 8.136 7.106 1.030 RESID 72 (V): N 118.416 118.416 120.160 -1.744 RESID 72 (V): C 177.702 177.702 177.320 0.382 RESID 72 (V): CA 66.098 66.098 63.685 2.413 RESID 72 (V): CB 31.343 31.343 30.088 1.255 RESID 73 (A): N 120.283 120.283 121.894 -1.611 RESID 73 (A): C 179.763 179.763 179.163 0.600 RESID 73 (A): CA 55.785 55.785 54.796 0.989 RESID 73 (A): CB 19.265 19.265 17.860 1.405 RESID 73 (A): H 9.015 9.015 7.517 1.498 RESID 74 (M): N 115.547 115.547 117.446 -1.899 RESID 74 (M): C 177.223 177.223 178.468 -1.245 RESID 74 (M): CA 61.023 61.023 56.822 4.201 RESID 74 (M): CB 33.777 33.777 31.121 2.656 RESID 74 (M): H 8.163 8.163 7.472 0.691 RESID 75 (V): N 118.690 118.690 116.646 2.044 RESID 75 (V): C 177.166 177.166 177.897 -0.731 RESID 75 (V): CA 67.581 67.581 66.269 1.312 RESID 75 (V): CB 31.408 31.408 30.936 0.472 RESID 75 (V): H 7.554 7.554 7.728 -0.174 RESID 76 (I): N 118.959 118.959 120.859 -1.900 RESID 76 (I): C 178.680 178.680 177.429 1.251 RESID 76 (I): CA 65.839 65.839 64.379 1.460 RESID 76 (I): CB 38.414 38.414 38.149 0.265 RESID 77 (W): N 125.440 125.440 121.890 3.550 RESID 77 (W): C 177.153 177.153 177.480 -0.327 RESID 77 (W): CA 58.779 58.779 58.503 0.276 RESID 77 (W): CB 30.494 30.494 28.549 1.945 RESID 77 (W): H 9.515 9.515 8.263 1.252 RESID 78 (L): N 118.968 118.968 124.071 -5.103 RESID 78 (L): C 178.381 178.381 178.211 0.170 RESID 78 (L): CA 58.041 58.041 57.831 0.210 RESID 78 (L): CB 43.807 43.807 41.996 1.811 RESID 78 (L): H 9.367 9.367 8.487 0.880 RESID 79 (Y): N 118.181 118.181 120.380 -2.199 RESID 79 (Y): C 176.777 176.777 177.375 -0.598 RESID 79 (Y): CA 62.849 62.849 62.174 0.675 RESID 80 (S): N 114.286 114.286 114.920 -0.634 RESID 80 (S): C 175.943 175.943 176.655 -0.712 RESID 80 (S): CA 63.515 63.515 61.466 2.049 RESID 80 (S): CB 63.941 63.941 62.359 1.582 RESID 81 (A): N 121.070 121.070 124.419 -3.349 RESID 81 (A): C 178.208 178.208 179.138 -0.930 RESID 81 (A): CA 55.224 55.224 54.548 0.676 RESID 81 (A): CB 17.897 17.897 18.189 -0.292 RESID 82 (F): N 117.560 117.560 120.760 -3.200 RESID 82 (F): C 176.975 176.975 176.895 0.080 RESID 82 (F): CA 62.132 62.132 60.301 1.831 RESID 82 (F): CB 38.497 38.497 39.027 -0.530 RESID 83 (R): N 117.110 117.110 119.249 -2.139 RESID 83 (R): C 178.637 178.637 178.449 0.188 RESID 83 (R): CA 60.291 60.291 58.722 1.569 RESID 83 (R): CB 28.625 28.625 29.353 -0.728 RESID 84 (G): N 105.915 105.915 106.865 -0.950 RESID 84 (G): C 177.091 177.091 175.028 2.063 RESID 84 (G): CA 46.128 46.128 46.117 0.011 RESID 85 (V): N 124.985 124.985 121.931 3.054 RESID 85 (V): C 176.387 176.387 177.784 -1.397 RESID 85 (V): CA 66.960 66.960 65.273 1.687 RESID 85 (V): CB 31.066 31.066 31.651 -0.585 RESID 86 (Q): N 116.522 116.522 119.199 -2.677 RESID 86 (Q): C 179.586 179.586 178.506 1.080 RESID 86 (Q): CA 59.505 59.505 59.206 0.299 RESID 86 (Q): CB 28.762 28.762 28.308 0.454 RESID 87 (L): N 121.211 121.211 119.374 1.837 RESID 87 (L): C 178.396 178.396 179.506 -1.110 RESID 87 (L): CA 57.847 57.847 57.348 0.499 RESID 87 (L): CB 41.924 41.924 41.851 0.073 RESID 87 (L): H 8.955 8.955 7.543 1.412 RESID 88 (T): N 108.251 108.251 114.236 -5.985 RESID 88 (T): C 180.013 180.013 176.658 3.355 RESID 88 (T): CA 65.112 65.112 66.522 -1.410 RESID 88 (T): CB 68.805 68.805 69.037 -0.232 RESID 88 (T): H 8.764 8.764 7.912 0.852 RESID 89 (Y): N 127.947 127.947 122.391 5.556 RESID 89 (Y): C 177.244 177.244 176.901 0.343 RESID 89 (Y): H 9.868 9.868 8.093 1.775 RESID 90 (E): N 121.163 121.163 118.042 3.121 RESID 90 (E): C 178.671 178.671 178.714 -0.043 RESID 90 (E): H 8.515 8.515 8.133 0.382 RESID 91 (H): N 120.459 120.459 118.727 1.732 RESID 91 (H): C 177.605 177.605 177.465 0.140 RESID 91 (H): CA 57.085 57.085 59.512 -2.427 RESID 91 (H): CB 34.128 34.128 29.831 4.297 RESID 91 (H): H 9.102 9.102 8.098 1.004 RESID 92 (T): N 115.463 115.463 115.787 -0.324 RESID 92 (T): C 176.189 176.189 176.296 -0.107 RESID 92 (T): CA 67.058 67.058 66.195 0.863 RESID 92 (T): CB 68.564 68.564 68.795 -0.231 RESID 92 (T): H 9.550 9.550 7.968 1.582 RESID 93 (M): N 117.153 117.153 121.708 -4.555 RESID 93 (M): C 176.972 176.972 178.254 -1.282 RESID 93 (M): CA 62.369 62.369 58.308 4.061 RESID 93 (M): CB 33.515 33.515 31.835 1.680 RESID 94 (L): N 117.981 117.981 118.549 -0.568 RESID 94 (L): CA 57.489 57.489 58.223 -0.734 RESID 94 (L): CB 41.432 41.432 40.951 0.481 RESID 94 (L): H 8.497 8.497 8.137 0.360 RESID 95 (Q): C 178.331 178.331 177.104 1.227 RESID 95 (Q): CA 57.604 57.604 57.561 0.043 RESID 95 (Q): CB 28.200 28.200 28.965 -0.765 RESID 96 (L): N 118.174 118.174 118.974 -0.800 RESID 96 (L): C 177.842 177.842 175.354 2.488 RESID 96 (L): CA 57.747 57.747 55.145 2.602 RESID 96 (L): CB 41.721 41.721 42.959 -1.238 RESID 97 (Y): N 117.359 117.359 116.165 1.194 RESID 97 (Y): CA 57.581 57.581 55.504 2.077 RESID 97 (Y): H 8.485 8.485 7.960 0.525 RESID 98 (P): CA 63.847 63.847 62.154 1.693 RESID 99 (S): CA 58.145 58.145 54.473 3.672 RESID 99 (S): CB 64.506 64.506 63.132 1.374 RESID 101 (F): C 174.992 174.992 175.596 -0.604 RESID 102 (A): N 120.614 120.614 122.017 -1.403 RESID 102 (A): C 176.810 176.810 177.268 -0.458 RESID 102 (A): CA 54.355 54.355 52.503 1.852 RESID 102 (A): H 7.383 7.383 7.934 -0.551 RESID 103 (T): N 112.507 112.507 117.675 -5.168 RESID 103 (T): C 175.666 175.666 174.730 0.936 RESID 103 (T): CA 59.838 59.838 62.997 -3.159 RESID 103 (T): CB 67.623 67.623 68.569 -0.946 RESID 103 (T): H 9.278 9.278 8.139 1.139 RESID 104 (C): N 122.754 122.754 126.897 -4.143 RESID 104 (C): C 174.474 174.474 173.811 0.663 RESID 104 (C): CA 64.988 64.988 56.572 8.416 RESID 104 (C): CB 42.988 42.988 28.469 14.519 RESID 104 (C): H 9.934 9.934 8.272 1.662 RESID 105 (D): N 121.350 121.350 123.667 -2.317 RESID 105 (D): CB 41.030 41.030 42.853 -1.823 RESID 105 (D): H 8.153 8.153 8.355 -0.202 RESID 115 (P): CA 61.148 61.148 63.417 -2.269 RESID 115 (P): CB 30.280 30.280 33.067 -2.787 RESID 116 (L): C 178.163 178.163 175.275 2.888 RESID 116 (L): CA 58.746 58.746 55.535 3.211 RESID 116 (L): CB 42.932 42.932 42.343 0.589 RESID 117 (D): N 116.302 116.302 119.717 -3.415 RESID 117 (D): C 177.528 177.528 176.506 1.022 RESID 117 (D): CB 41.252 41.252 40.916 0.336 RESID 118 (K): N 118.983 118.983 119.009 -0.026 RESID 118 (K): H 7.538 7.538 8.367 -0.829 RESID 119 (W): C 177.867 177.867 175.622 2.245 RESID 120 (V): N 113.149 113.149 114.569 -1.420 RESID 120 (V): CA 58.651 58.651 59.354 -0.703 RESID 120 (V): CB 31.821 31.821 33.985 -2.164 RESID 120 (V): H 8.936 8.936 7.751 1.185 RESID 121 (P): C 178.888 178.888 176.977 1.911 RESID 121 (P): CA 65.185 65.185 63.209 1.976 RESID 121 (P): CB 31.781 31.781 32.478 -0.697 RESID 122 (Q): N 116.304 116.304 117.250 -0.946 RESID 122 (Q): C 174.326 174.326 177.323 -2.997 RESID 122 (Q): CA 58.463 58.463 57.350 1.113 RESID 122 (Q): H 9.809 9.809 8.323 1.486 RESID 123 (V): N 113.254 113.254 120.575 -7.321 RESID 123 (V): C 175.777 175.777 174.305 1.472 RESID 123 (V): CA 61.689 61.689 62.930 -1.241 RESID 123 (V): CB 35.373 35.373 31.191 4.182 RESID 123 (V): H 8.219 8.219 7.722 0.497 RESID 124 (F): N 112.242 112.242 114.753 -2.511 RESID 124 (F): C 172.759 172.759 173.061 -0.302 RESID 124 (F): CB 39.318 39.318 40.659 -1.341 RESID 125 (V): N 115.233 115.233 117.068 -1.835 RESID 125 (V): C 177.034 177.034 173.949 3.085 RESID 125 (V): CA 61.950 61.950 60.961 0.989 RESID 125 (V): CB 33.376 33.376 35.933 -2.557 RESID 125 (V): H 7.799 7.799 8.269 -0.470 RESID 126 (A): N 130.709 130.709 123.704 7.005 RESID 126 (A): C 175.920 175.920 175.504 0.416 RESID 126 (A): CA 54.493 54.493 52.424 2.069 RESID 126 (A): CB 17.215 17.215 21.020 -3.805 RESID 126 (A): H 9.014 9.014 8.255 0.759 RESID 127 (S): N 112.716 112.716 113.982 -1.266 RESID 127 (S): CA 58.101 58.101 58.364 -0.263 RESID 127 (S): CB 64.539 64.539 64.248 0.291 RESID 127 (S): H 8.145 8.145 8.753 -0.608 RESID 128 (G): N 106.487 106.487 110.984 -4.497 RESID 128 (G): C 177.047 177.047 172.772 4.275 RESID 128 (G): CA 46.296 46.296 45.259 1.037 RESID 128 (G): H 8.595 8.595 7.772 0.823 RESID 129 (D): C 177.916 177.916 174.968 2.948 RESID 129 (D): CB 43.975 43.975 38.747 5.228 RESID 130 (C): N 122.984 122.984 117.126 5.858 RESID 130 (C): C 173.312 173.312 173.943 -0.631 RESID 130 (C): CA 64.581 64.581 57.463 7.118 RESID 130 (C): CB 42.879 42.879 30.774 12.105 RESID 130 (C): H 9.948 9.948 7.492 2.456 RESID 131 (A): N 121.534 121.534 124.034 -2.500 RESID 131 (A): CA 52.640 52.640 51.871 0.769 RESID 131 (A): CB 18.497 18.497 19.453 -0.956 RESID 131 (A): H 9.869 9.869 8.508 1.361 RESID 136 (D): C 172.916 172.916 175.743 -2.827 RESID 137 (F): N 117.677 117.677 121.476 -3.799 RESID 137 (F): CA 57.310 57.310 57.305 0.005 RESID 137 (F): CB 42.927 42.927 39.243 3.684 RESID 137 (F): H 8.959 8.959 8.327 0.632 RESID 138 (L): CB 43.547 43.547 41.945 1.602 RESID 139 (G): C 176.262 176.262 173.106 3.156 RESID 139 (G): CA 46.123 46.123 42.981 3.142 RESID 140 (L): N 124.207 124.207 119.256 4.951 RESID 140 (L): CB 40.503 40.503 41.790 -1.287 RESID 142 (M): CA 56.442 56.442 61.269 -4.827 RESID 143 (P): CA 63.254 63.254 66.615 -3.361 RESID 144 (Q): C 177.307 177.307 177.680 -0.373 RESID 145 (W): N 120.795 120.795 119.574 1.221 RESID 145 (W): C 178.709 178.709 178.776 -0.067 RESID 145 (W): CA 59.535 59.535 57.998 1.537 RESID 145 (W): CB 29.345 29.345 29.954 -0.610 RESID 145 (W): H 8.386 8.386 8.449 -0.063 RESID 146 (L): N 118.336 118.336 123.527 -5.191 RESID 146 (L): C 177.115 177.115 178.982 -1.867 RESID 146 (L): CA 57.793 57.793 58.338 -0.545 RESID 146 (L): CB 41.616 41.616 41.570 0.046 RESID 146 (L): H 9.033 9.033 9.031 0.002 RESID 147 (L): N 123.772 123.772 117.011 6.761 RESID 147 (L): C 178.787 178.787 178.624 0.163 RESID 147 (L): CA 58.052 58.052 57.897 0.155 RESID 147 (L): CB 41.047 41.047 40.692 0.355 RESID 147 (L): H 8.480 8.480 8.081 0.399 RESID 148 (G): N 104.457 104.457 108.003 -3.546 RESID 148 (G): C 174.667 174.667 175.956 -1.289 RESID 148 (G): CA 48.102 48.102 47.077 1.025 RESID 149 (I): N 121.815 121.815 122.739 -0.924 RESID 149 (I): C 177.725 177.725 177.207 0.518 RESID 149 (I): CA 65.997 65.997 63.356 2.641 RESID 149 (I): CB 38.262 38.262 37.666 0.596 RESID 150 (F): N 118.894 118.894 118.941 -0.047 RESID 150 (F): C 178.929 178.929 177.684 1.245 RESID 150 (F): CA 63.591 63.591 62.247 1.344 RESID 150 (F): CB 38.417 38.417 38.457 -0.040 RESID 151 (I): N 120.535 120.535 117.696 2.839 RESID 151 (I): C 177.347 177.347 177.460 -0.113 RESID 151 (I): CA 66.478 66.478 64.593 1.885 RESID 151 (I): CB 37.302 37.302 36.749 0.553 RESID 152 (A): N 122.855 122.855 123.715 -0.860 RESID 152 (A): C 179.165 179.165 180.023 -0.858 RESID 152 (A): CA 56.272 56.272 55.125 1.147 RESID 152 (A): CB 17.993 17.993 17.908 0.085 RESID 153 (Y): N 116.156 116.156 117.735 -1.579 RESID 153 (Y): C 179.682 179.682 178.018 1.664 RESID 153 (Y): CA 64.391 64.391 58.123 6.268 RESID 153 (Y): CB 39.553 39.553 37.895 1.658 RESID 153 (Y): H 8.680 8.680 7.686 0.994 RESID 154 (L): N 122.327 122.327 122.982 -0.655 RESID 154 (L): C 177.336 177.336 178.511 -1.175 RESID 154 (L): CA 57.905 57.905 58.348 -0.443 RESID 154 (L): CB 42.009 42.009 41.731 0.278 RESID 155 (I): N 119.079 119.079 116.120 2.959 RESID 155 (I): C 177.589 177.589 177.749 -0.160 RESID 155 (I): CA 65.996 65.996 65.131 0.865 RESID 155 (I): CB 38.179 38.179 37.377 0.802 RESID 156 (V): N 117.551 117.551 121.756 -4.205 RESID 156 (V): C 176.163 176.163 177.852 -1.689 RESID 156 (V): CA 67.664 67.664 66.582 1.081 RESID 156 (V): CB 31.694 31.694 31.098 0.596 RESID 157 (A): N 122.470 122.470 122.635 -0.165 RESID 157 (A): C 179.076 179.076 179.827 -0.751 RESID 157 (A): CA 54.803 54.803 55.785 -0.982 RESID 157 (A): CB 16.120 16.120 18.518 -2.398 RESID 158 (V): N 116.045 116.045 119.737 -3.692 RESID 158 (V): C 177.491 177.491 177.662 -0.171 RESID 158 (V): CA 67.160 67.160 66.639 0.521 RESID 158 (V): CB 31.331 31.331 32.108 -0.777 RESID 159 (L): N 116.776 116.776 119.375 -2.599 RESID 159 (L): C 178.312 178.312 179.087 -0.775 RESID 159 (L): CA 57.443 57.443 58.107 -0.664 RESID 159 (L): CB 41.567 41.567 40.959 0.608 RESID 160 (V): N 118.890 118.890 118.714 0.176 RESID 160 (V): C 177.508 177.508 178.002 -0.494 RESID 160 (V): CA 67.366 67.366 65.744 1.622 RESID 160 (V): CB 31.106 31.106 32.156 -1.050 RESID 161 (V): N 118.360 118.360 116.447 1.913 RESID 161 (V): C 176.607 176.607 176.848 -0.241 RESID 161 (V): CA 67.614 67.614 64.945 2.669 RESID 161 (V): CB 31.646 31.646 32.313 -0.667 N HA C CA CB H RESID 12 (R): ----- ----- -0.308 -2.146 0.007 ----- RESID 13 (G): -0.076 ----- -1.197 -1.739 ----- ----- RESID 14 (A): -1.195 ----- -0.489 0.647 ----- 0.915 RESID 15 (W): -0.869 ----- 0.866 0.141 0.062 0.206 RESID 16 (L): -2.545 ----- -0.841 -0.145 0.264 0.042 RESID 17 (L): -1.613 ----- -0.243 -0.829 0.352 ----- RESID 18 (M): 0.864 ----- 1.826 2.519 0.320 ----- RESID 19 (A): 1.725 ----- -0.931 0.334 -0.370 0.235 RESID 20 (F): -1.374 ----- -0.774 0.904 -0.526 ----- RESID 21 (T): -5.461 ----- -2.600 -0.758 0.710 ----- RESID 22 (A): -2.494 ----- -0.330 -0.209 -0.638 ----- RESID 23 (L): -1.448 ----- -1.134 0.430 1.013 0.089 RESID 24 (A): -2.793 ----- 0.770 0.388 -1.161 ----- RESID 25 (L): 0.819 ----- ----- -0.078 2.185 0.399 RESID 26 (E): 1.787 ----- 0.249 0.646 -2.390 ----- RESID 27 (L): -1.928 ----- ----- 0.717 0.306 1.812 RESID 28 (T): 4.407 ----- -0.663 1.226 -0.649 ----- RESID 29 (A): -1.924 ----- 1.166 1.134 -1.216 1.025 RESID 30 (L): -0.310 ----- 1.396 1.327 0.030 0.571 RESID 31 (W): 6.392 ----- 1.671 1.384 -1.660 2.084 RESID 32 (F): -0.095 ----- ----- 2.577 2.097 1.174 RESID 33 (Q): ----- ----- -0.175 -1.988 2.886 ----- RESID 34 (H): -2.115 ----- -2.186 0.850 2.399 2.085 RESID 35 (V): -2.676 ----- 0.726 -1.165 -1.299 ----- RESID 36 (M): -2.381 ----- -0.665 ----- ----- -0.203 RESID 37 (L): -3.048 ----- ----- ----- ----- -0.662 RESID 38 (L): ----- ----- -1.420 ----- ----- ----- RESID 39 (K): -0.272 ----- ----- -0.377 ----- 1.116 RESID 40 (P): ----- ----- ----- -3.614 ----- ----- RESID 42 (V): -1.917 ----- 2.049 3.638 -0.695 ----- RESID 43 (L): -4.416 ----- -0.392 -0.638 -0.555 ----- RESID 44 (C): -0.242 ----- 0.376 -2.320 4.146 -0.548 RESID 45 (I): -2.156 ----- 2.479 -2.868 -3.769 ----- RESID 46 (Y): -0.308 ----- 1.028 -1.487 -2.897 1.101 RESID 47 (E): 4.329 ----- 0.753 -0.272 -2.530 1.838 RESID 48 (R): -1.913 ----- 2.627 0.989 -0.122 0.573 RESID 49 (V): 3.344 ----- 0.107 0.701 -0.239 ----- RESID 50 (A): 0.133 ----- 0.213 0.994 -1.646 ----- RESID 51 (L): -2.786 ----- -0.215 -0.695 0.028 ----- RESID 52 (F): 2.197 ----- 1.074 1.744 -0.486 0.870 RESID 53 (G): 2.255 ----- -0.595 0.659 ----- 1.246 RESID 54 (V): -0.448 ----- -0.381 2.619 -1.092 -0.326 RESID 55 (L): -1.169 ----- -0.276 0.444 1.298 -0.474 RESID 56 (G): -0.092 ----- -0.719 0.680 ----- ----- RESID 57 (A): -1.605 ----- -0.922 0.511 -0.262 ----- RESID 58 (A): -1.649 ----- 0.231 0.120 -1.051 1.058 RESID 59 (L): -5.226 ----- -1.295 -0.361 -0.141 ----- RESID 60 (I): -0.909 ----- 1.671 -0.312 0.219 ----- RESID 61 (G): 3.417 ----- -1.975 -0.393 ----- 1.514 RESID 62 (A): -5.814 ----- -2.436 -1.760 0.940 0.225 RESID 63 (I): -1.024 ----- ----- 4.378 0.344 ----- RESID 64 (A): 1.492 ----- ----- 3.855 0.021 ----- RESID 65 (P): ----- ----- ----- 2.102 ----- ----- RESID 66 (K): -7.974 ----- -0.445 -3.228 -0.963 ----- RESID 67 (T): ----- ----- ----- -4.021 2.538 ----- RESID 68 (P): ----- ----- -0.181 0.621 0.878 ----- RESID 69 (L): 4.726 ----- 1.851 0.680 2.295 0.740 RESID 70 (R): -6.338 ----- -0.173 0.071 0.195 0.065 RESID 71 (Y): 5.070 ----- ----- 1.041 ----- 1.030 RESID 72 (V): -1.744 ----- 0.382 2.413 1.255 ----- RESID 73 (A): -1.611 ----- 0.600 0.989 1.405 1.498 RESID 74 (M): -1.899 ----- -1.245 4.201 2.656 0.691 RESID 75 (V): 2.044 ----- -0.731 1.312 0.472 -0.174 RESID 76 (I): -1.900 ----- 1.251 1.460 0.265 ----- RESID 77 (W): 3.550 ----- -0.327 0.276 1.945 1.252 RESID 78 (L): -5.103 ----- 0.170 0.210 1.811 0.880 RESID 79 (Y): -2.199 ----- -0.598 0.675 ----- ----- RESID 80 (S): -0.634 ----- -0.712 2.049 1.582 ----- RESID 81 (A): -3.349 ----- -0.930 0.676 -0.292 ----- RESID 82 (F): -3.200 ----- 0.080 1.831 -0.530 ----- RESID 83 (R): -2.139 ----- 0.188 1.569 -0.728 ----- RESID 84 (G): -0.950 ----- 2.063 0.011 ----- ----- RESID 85 (V): 3.054 ----- -1.397 1.687 -0.585 ----- RESID 86 (Q): -2.677 ----- 1.080 0.299 0.454 ----- RESID 87 (L): 1.837 ----- -1.110 0.499 0.073 1.412 RESID 88 (T): -5.985 ----- 3.355 -1.410 -0.232 0.852 RESID 89 (Y): 5.556 ----- 0.343 ----- ----- 1.775 RESID 90 (E): 3.121 ----- -0.043 ----- ----- 0.382 RESID 91 (H): 1.732 ----- 0.140 -2.427 4.297 1.004 RESID 92 (T): -0.324 ----- -0.107 0.863 -0.231 1.582 RESID 93 (M): -4.555 ----- -1.282 4.061 1.680 ----- RESID 94 (L): -0.568 ----- ----- -0.734 0.481 0.360 RESID 95 (Q): ----- ----- 1.227 0.043 -0.765 ----- RESID 96 (L): -0.800 ----- 2.488 2.602 -1.238 ----- RESID 97 (Y): 1.194 ----- ----- 2.077 ----- 0.525 RESID 98 (P): ----- ----- ----- 1.693 ----- ----- RESID 99 (S): ----- ----- ----- 3.672 1.374 ----- RESID 101 (F): ----- ----- -0.604 ----- ----- ----- RESID 102 (A): -1.403 ----- -0.458 1.852 ----- -0.551 RESID 103 (T): -5.168 ----- 0.936 -3.159 -0.946 1.139 RESID 104 (C): -4.143 ----- 0.663 8.416 14.519 1.662 RESID 105 (D): -2.317 ----- ----- ----- -1.823 -0.202 RESID 115 (P): ----- ----- ----- -2.269 -2.787 ----- RESID 116 (L): ----- ----- 2.888 3.211 0.589 ----- RESID 117 (D): -3.415 ----- 1.022 ----- 0.336 ----- RESID 118 (K): -0.026 ----- ----- ----- ----- -0.829 RESID 119 (W): ----- ----- 2.245 ----- ----- ----- RESID 120 (V): -1.420 ----- ----- -0.703 -2.164 1.185 RESID 121 (P): ----- ----- 1.911 1.976 -0.697 ----- RESID 122 (Q): -0.946 ----- -2.997 1.113 ----- 1.486 RESID 123 (V): -7.321 ----- 1.472 -1.241 4.182 0.497 RESID 124 (F): -2.511 ----- -0.302 ----- -1.341 ----- RESID 125 (V): -1.835 ----- 3.085 0.989 -2.557 -0.470 RESID 126 (A): 7.005 ----- 0.416 2.069 -3.805 0.759 RESID 127 (S): -1.266 ----- ----- -0.263 0.291 -0.608 RESID 128 (G): -4.497 ----- 4.275 1.037 ----- 0.823 RESID 129 (D): ----- ----- 2.948 ----- 5.228 ----- RESID 130 (C): 5.858 ----- -0.631 7.118 12.105 2.456 RESID 131 (A): -2.500 ----- ----- 0.769 -0.956 1.361 RESID 136 (D): ----- ----- -2.827 ----- ----- ----- RESID 137 (F): -3.799 ----- ----- 0.005 3.684 0.632 RESID 138 (L): ----- ----- ----- ----- 1.602 ----- RESID 139 (G): ----- ----- 3.156 3.142 ----- ----- RESID 140 (L): 4.951 ----- ----- ----- -1.287 ----- RESID 142 (M): ----- ----- ----- -4.827 ----- ----- RESID 143 (P): ----- ----- ----- -3.361 ----- ----- RESID 144 (Q): ----- ----- -0.373 ----- ----- ----- RESID 145 (W): 1.221 ----- -0.067 1.537 -0.610 -0.063 RESID 146 (L): -5.191 ----- -1.867 -0.545 0.046 0.002 RESID 147 (L): 6.761 ----- 0.163 0.155 0.355 0.399 RESID 148 (G): -3.546 ----- -1.289 1.025 ----- ----- RESID 149 (I): -0.924 ----- 0.518 2.641 0.596 ----- RESID 150 (F): -0.047 ----- 1.245 1.344 -0.040 ----- RESID 151 (I): 2.839 ----- -0.113 1.885 0.553 ----- RESID 152 (A): -0.860 ----- -0.858 1.147 0.085 ----- RESID 153 (Y): -1.579 ----- 1.664 6.268 1.658 0.994 RESID 154 (L): -0.655 ----- -1.175 -0.443 0.278 ----- RESID 155 (I): 2.959 ----- -0.160 0.865 0.802 ----- RESID 156 (V): -4.205 ----- -1.689 1.081 0.596 ----- RESID 157 (A): -0.165 ----- -0.751 -0.982 -2.398 ----- RESID 158 (V): -3.692 ----- -0.171 0.521 -0.777 ----- RESID 159 (L): -2.599 ----- -0.775 -0.664 0.608 ----- RESID 160 (V): 0.176 ----- -0.494 1.622 -1.050 ----- RESID 161 (V): 1.913 ----- -0.241 2.669 -0.667 ----- DATA CS_STAT_INFO N RMS: 3.143 ppm Count: 113 Average Difference: 0.767 +/- 3.062 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.393 ppm Count: 108 Average Difference: -0.137 +/- 1.393 ppm DATA CS_STAT_INFO CA RMS: 2.138 ppm Count: 118 Average Difference: -0.646 +/- 2.047 ppm DATA CS_STAT_INFO CB RMS: 2.462 ppm Count: 104 Average Difference: -0.370 +/- 2.445 ppm DATA CS_STAT_INFO HN RMS: 1.036 ppm Count: 62 Average Difference: -0.700 +/- 0.770 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 11 (G): N 108.456 108.456 107.329 1.127 RESID 11 (G): H 8.433 8.433 6.852 1.581 RESID 12 (R): C 178.053 178.053 178.244 -0.191 RESID 12 (R): CA 57.504 57.504 59.020 -1.516 RESID 12 (R): CB 30.522 30.522 30.121 0.401 RESID 13 (G): N 108.265 108.265 108.438 -0.173 RESID 13 (G): C 175.091 175.091 176.273 -1.182 RESID 13 (G): CA 45.326 45.326 46.980 -1.654 RESID 14 (A): N 123.181 123.181 124.946 -1.765 RESID 14 (A): C 179.173 179.173 179.859 -0.686 RESID 14 (A): CA 55.061 55.061 54.625 0.436 RESID 14 (A): H 9.285 9.285 8.061 1.224 RESID 15 (W): N 116.733 116.733 117.760 -1.027 RESID 15 (W): C 179.425 179.425 178.803 0.622 RESID 15 (W): CA 58.960 58.960 58.404 0.556 RESID 15 (W): CB 29.529 29.529 29.283 0.246 RESID 15 (W): H 7.091 7.091 7.134 -0.043 RESID 16 (L): N 118.671 118.671 120.969 -2.298 RESID 16 (L): C 178.461 178.461 179.306 -0.845 RESID 16 (L): CA 58.246 58.246 58.511 -0.265 RESID 16 (L): CB 41.369 41.369 41.075 0.294 RESID 16 (L): H 9.180 9.180 8.931 0.249 RESID 17 (L): N 118.515 118.515 120.579 -2.064 RESID 17 (L): C 178.787 178.787 179.068 -0.281 RESID 17 (L): CA 57.832 57.832 58.560 -0.728 RESID 17 (L): CB 41.395 41.395 41.878 -0.483 RESID 18 (M): N 120.633 120.633 118.477 2.156 RESID 18 (M): C 180.469 180.469 179.244 1.225 RESID 18 (M): CA 60.277 60.277 56.007 4.270 RESID 18 (M): CB 31.789 31.789 31.122 0.667 RESID 19 (A): N 123.958 123.958 122.553 1.405 RESID 19 (A): C 178.210 178.210 178.986 -0.776 RESID 19 (A): CA 55.468 55.468 55.104 0.364 RESID 19 (A): CB 17.865 17.865 18.552 -0.687 RESID 19 (A): H 9.398 9.398 9.196 0.202 RESID 20 (F): N 118.424 118.424 119.627 -1.203 RESID 20 (F): C 176.674 176.674 176.826 -0.152 RESID 20 (F): CA 62.546 62.546 61.727 0.819 RESID 20 (F): CB 38.697 38.697 39.154 -0.457 RESID 21 (T): N 109.220 109.220 115.651 -6.431 RESID 21 (T): C 174.203 174.203 176.897 -2.694 RESID 21 (T): CA 66.052 66.052 66.441 -0.389 RESID 21 (T): CB 68.956 68.956 67.951 1.005 RESID 22 (A): N 123.662 123.662 124.813 -1.151 RESID 22 (A): C 179.488 179.488 179.837 -0.349 RESID 22 (A): CA 54.847 54.847 54.847 0.000 RESID 22 (A): CB 17.801 17.801 18.299 -0.498 RESID 23 (L): N 118.917 118.917 119.775 -0.858 RESID 23 (L): C 178.028 178.028 178.837 -0.809 RESID 23 (L): CA 57.713 57.713 57.348 0.365 RESID 23 (L): CB 41.506 41.506 41.522 -0.016 RESID 23 (L): H 8.581 8.581 7.551 1.030 RESID 24 (A): N 119.931 119.931 121.701 -1.770 RESID 24 (A): C 180.617 180.617 179.672 0.945 RESID 24 (A): CA 55.350 55.350 54.833 0.517 RESID 24 (A): CB 17.583 17.583 17.491 0.092 RESID 25 (L): N 119.691 119.691 118.641 1.050 RESID 25 (L): CA 58.078 58.078 57.758 0.320 RESID 25 (L): CB 43.597 43.597 40.967 2.630 RESID 25 (L): H 9.179 9.179 8.561 0.618 RESID 26 (E): N 119.651 119.651 118.498 1.153 RESID 26 (E): C 179.334 179.334 179.454 -0.120 RESID 26 (E): CA 59.584 59.584 58.883 0.701 RESID 26 (E): CB 27.202 27.202 28.886 -1.684 RESID 27 (L): N 119.661 119.661 120.576 -0.915 RESID 27 (L): CA 57.887 57.887 57.788 0.099 RESID 27 (L): CB 41.591 41.591 41.667 -0.076 RESID 27 (L): H 9.410 9.410 8.153 1.257 RESID 28 (T): N 118.484 118.484 112.461 6.023 RESID 28 (T): C 175.898 175.898 176.897 -0.999 RESID 28 (T): CA 67.459 67.459 65.701 1.758 RESID 28 (T): CB 67.948 67.948 68.522 -0.574 RESID 29 (A): N 122.643 122.643 125.982 -3.339 RESID 29 (A): C 179.717 179.717 178.753 0.964 RESID 29 (A): CA 55.919 55.919 54.824 1.095 RESID 29 (A): CB 16.837 16.837 18.512 -1.675 RESID 29 (A): H 8.302 8.302 8.340 -0.038 RESID 30 (L): N 117.408 117.408 115.513 1.895 RESID 30 (L): C 178.143 178.143 176.761 1.382 RESID 30 (L): CA 57.384 57.384 55.355 2.029 RESID 30 (L): CB 41.679 41.679 41.910 -0.231 RESID 30 (L): H 8.412 8.412 7.935 0.477 RESID 31 (W): N 125.692 125.692 119.862 5.830 RESID 31 (W): C 179.053 179.053 177.508 1.545 RESID 31 (W): CA 59.005 59.005 57.520 1.485 RESID 31 (W): CB 28.142 28.142 31.275 -3.133 RESID 31 (W): H 9.157 9.157 7.607 1.550 RESID 32 (F): N 119.195 119.195 113.454 5.741 RESID 32 (F): CA 61.557 61.557 58.728 2.829 RESID 32 (F): CB 38.384 38.384 35.368 3.016 RESID 32 (F): H 9.374 9.374 7.954 1.420 RESID 33 (Q): C 177.477 177.477 177.045 0.432 RESID 33 (Q): CA 56.613 56.613 58.944 -2.331 RESID 33 (Q): CB 29.433 29.433 27.738 1.694 RESID 34 (H): N 115.948 115.948 116.046 -0.098 RESID 34 (H): C 175.548 175.548 178.362 -2.814 RESID 34 (H): CA 58.733 58.733 58.080 0.653 RESID 34 (H): CB 32.084 32.084 29.376 2.708 RESID 34 (H): H 9.621 9.621 7.510 2.111 RESID 35 (V): N 116.902 116.902 120.516 -3.614 RESID 35 (V): C 177.853 177.853 177.126 0.727 RESID 35 (V): CA 64.075 64.075 65.084 -1.009 RESID 35 (V): CB 30.626 30.626 31.799 -1.173 RESID 36 (M): N 114.145 114.145 116.675 -2.530 RESID 36 (M): C 175.905 175.905 176.645 -0.740 RESID 36 (M): H 7.605 7.605 8.009 -0.404 RESID 37 (L): N 111.740 111.740 116.635 -4.895 RESID 37 (L): H 7.121 7.121 7.733 -0.612 RESID 38 (L): C 176.457 176.457 176.139 0.318 RESID 39 (K): N 121.418 121.418 119.604 1.814 RESID 39 (K): CA 57.471 57.471 56.593 0.878 RESID 39 (K): H 9.359 9.359 8.544 0.815 RESID 40 (P): CA 60.451 60.451 63.923 -3.472 RESID 42 (V): N 118.166 118.166 120.770 -2.604 RESID 42 (V): C 179.261 179.261 176.596 2.665 RESID 42 (V): CA 67.223 67.223 64.839 2.384 RESID 42 (V): CB 30.941 30.941 30.563 0.378 RESID 43 (L): N 115.946 115.946 121.328 -5.382 RESID 43 (L): C 178.293 178.293 179.345 -1.052 RESID 43 (L): CA 57.129 57.129 57.841 -0.712 RESID 43 (L): CB 41.030 41.030 40.865 0.165 RESID 44 (C): N 115.006 115.006 117.917 -2.911 RESID 44 (C): C 177.484 177.484 177.440 0.044 RESID 44 (C): CA 59.760 59.760 62.667 -2.907 RESID 44 (C): CB 30.651 30.651 27.196 3.455 RESID 44 (C): H 7.683 7.683 8.186 -0.503 RESID 45 (I): N 119.384 119.384 121.397 -2.013 RESID 45 (I): C 179.575 179.575 176.167 3.408 RESID 45 (I): CA 62.068 62.068 63.956 -1.888 RESID 45 (I): CB 33.583 33.583 36.079 -2.496 RESID 46 (Y): N 120.126 120.126 119.808 0.318 RESID 46 (Y): C 178.397 178.397 177.539 0.858 RESID 46 (Y): CA 59.129 59.129 61.484 -2.355 RESID 46 (Y): CB 35.347 35.347 38.345 -2.998 RESID 46 (Y): H 8.958 8.958 7.568 1.390 RESID 47 (E): N 121.779 121.779 118.062 3.717 RESID 47 (E): C 179.907 179.907 179.077 0.830 RESID 47 (E): CA 57.985 57.985 58.328 -0.343 RESID 47 (E): CB 27.290 27.290 29.543 -2.253 RESID 47 (E): H 9.681 9.681 8.601 1.080 RESID 48 (R): N 119.188 119.188 120.920 -1.732 RESID 48 (R): C 181.638 181.638 178.851 2.787 RESID 48 (R): CA 60.299 60.299 59.510 0.789 RESID 48 (R): CB 30.167 30.167 30.053 0.114 RESID 48 (R): H 9.213 9.213 7.664 1.549 RESID 49 (V): N 121.326 121.326 119.219 2.107 RESID 49 (V): C 177.326 177.326 177.505 -0.179 RESID 49 (V): CA 66.624 66.624 66.278 0.346 RESID 49 (V): CB 31.280 31.280 31.173 0.107 RESID 50 (A): N 122.955 122.955 121.929 1.026 RESID 50 (A): C 179.594 179.594 179.728 -0.134 RESID 50 (A): CA 55.902 55.902 55.075 0.827 RESID 50 (A): CB 16.623 16.623 18.081 -1.458 RESID 51 (L): N 115.737 115.737 119.694 -3.957 RESID 51 (L): C 177.990 177.990 178.082 -0.092 RESID 51 (L): CA 57.285 57.285 58.020 -0.736 RESID 51 (L): CB 41.369 41.369 41.986 -0.617 RESID 52 (F): N 122.707 122.707 118.225 4.482 RESID 52 (F): C 179.142 179.142 178.500 0.642 RESID 52 (F): CA 62.518 62.518 61.988 0.530 RESID 52 (F): CB 38.538 38.538 37.998 0.540 RESID 52 (F): H 8.863 8.863 7.802 1.061 RESID 53 (G): N 110.801 110.801 108.221 2.580 RESID 53 (G): C 175.378 175.378 175.927 -0.549 RESID 53 (G): CA 48.024 48.024 47.275 0.749 RESID 53 (G): H 9.027 9.027 7.826 1.201 RESID 54 (V): N 121.926 121.926 123.700 -1.774 RESID 54 (V): C 177.035 177.035 178.132 -1.097 RESID 54 (V): CA 67.448 67.448 66.091 1.357 RESID 54 (V): CB 31.246 31.246 31.593 -0.347 RESID 54 (V): H 7.948 7.948 7.755 0.193 RESID 55 (L): N 119.894 119.894 121.177 -1.283 RESID 55 (L): C 178.175 178.175 178.746 -0.571 RESID 55 (L): CA 58.490 58.490 58.094 0.396 RESID 55 (L): CB 42.145 42.145 40.640 1.505 RESID 55 (L): H 8.646 8.646 9.154 -0.508 RESID 56 (G): N 106.262 106.262 106.678 -0.416 RESID 56 (G): C 174.618 174.618 175.812 -1.194 RESID 56 (G): CA 47.533 47.533 47.627 -0.094 RESID 57 (A): N 123.002 123.002 124.726 -1.724 RESID 57 (A): C 178.688 178.688 179.655 -0.967 RESID 57 (A): CA 55.548 55.548 54.897 0.651 RESID 57 (A): CB 18.065 18.065 18.541 -0.476 RESID 58 (A): N 118.866 118.866 122.202 -3.336 RESID 58 (A): C 179.348 179.348 179.237 0.111 RESID 58 (A): CA 54.763 54.763 55.037 -0.274 RESID 58 (A): CB 17.898 17.898 18.524 -0.626 RESID 58 (A): H 8.674 8.674 8.295 0.379 RESID 59 (L): N 115.384 115.384 119.160 -3.776 RESID 59 (L): C 177.654 177.654 178.409 -0.755 RESID 59 (L): CA 57.387 57.387 57.436 -0.049 RESID 59 (L): CB 41.209 41.209 42.761 -1.552 RESID 60 (I): N 116.140 116.140 116.597 -0.457 RESID 60 (I): C 180.024 180.024 177.444 2.580 RESID 60 (I): CA 64.263 64.263 64.047 0.216 RESID 60 (I): CB 37.240 37.240 37.711 -0.471 RESID 61 (G): N 110.127 110.127 104.912 5.215 RESID 61 (G): C 173.716 173.716 173.752 -0.036 RESID 61 (G): CA 45.617 45.617 44.850 0.767 RESID 61 (G): H 9.046 9.046 8.183 0.863 RESID 62 (A): N 118.949 118.949 121.726 -2.777 RESID 62 (A): C 176.192 176.192 177.581 -1.389 RESID 62 (A): CA 53.268 53.268 51.892 1.376 RESID 62 (A): CB 19.138 19.138 19.736 -0.598 RESID 62 (A): H 8.066 8.066 7.350 0.716 RESID 63 (I): N 116.800 116.800 119.169 -2.369 RESID 63 (I): CA 66.739 66.739 63.198 3.541 RESID 63 (I): CB 37.947 37.947 38.677 -0.730 RESID 64 (A): N 123.957 123.957 122.244 1.713 RESID 64 (A): CA 52.934 52.934 49.002 3.932 RESID 64 (A): CB 19.428 19.428 18.902 0.526 RESID 65 (P): CA 65.350 65.350 62.044 3.305 RESID 66 (K): N 116.618 116.618 116.737 -0.119 RESID 66 (K): C 177.500 177.500 174.963 2.537 RESID 66 (K): CA 56.547 56.547 56.309 0.238 RESID 66 (K): CB 30.522 30.522 31.131 -0.609 RESID 67 (T): CA 60.452 60.452 63.608 -3.156 RESID 67 (T): CB 69.948 69.948 68.323 1.625 RESID 68 (P): C 177.070 177.070 177.242 -0.172 RESID 68 (P): CA 63.315 63.315 61.574 1.741 RESID 68 (P): CB 32.458 32.458 32.561 -0.103 RESID 69 (L): N 121.517 121.517 118.701 2.816 RESID 69 (L): C 179.448 179.448 177.983 1.465 RESID 69 (L): CA 57.389 57.389 55.687 1.702 RESID 69 (L): CB 42.737 42.737 39.737 3.000 RESID 69 (L): H 8.882 8.882 8.276 0.606 RESID 70 (R): N 114.028 114.028 117.948 -3.920 RESID 70 (R): C 177.925 177.925 178.100 -0.175 RESID 70 (R): CA 58.429 58.429 57.711 0.718 RESID 70 (R): CB 29.391 29.391 28.472 0.919 RESID 70 (R): H 8.202 8.202 8.088 0.114 RESID 71 (Y): N 121.740 121.740 117.682 4.058 RESID 71 (Y): CA 57.374 57.374 55.789 1.585 RESID 71 (Y): H 8.136 8.136 7.249 0.887 RESID 72 (V): N 118.416 118.416 123.322 -4.906 RESID 72 (V): C 177.702 177.702 176.869 0.833 RESID 72 (V): CA 66.098 66.098 65.437 0.661 RESID 72 (V): CB 31.343 31.343 31.703 -0.360 RESID 73 (A): N 120.283 120.283 121.498 -1.215 RESID 73 (A): C 179.763 179.763 179.336 0.427 RESID 73 (A): CA 55.785 55.785 54.818 0.967 RESID 73 (A): CB 19.265 19.265 18.069 1.196 RESID 73 (A): H 9.015 9.015 7.528 1.487 RESID 74 (M): N 115.547 115.547 117.941 -2.394 RESID 74 (M): C 177.223 177.223 178.467 -1.244 RESID 74 (M): CA 61.023 61.023 59.173 1.850 RESID 74 (M): CB 33.777 33.777 31.986 1.791 RESID 74 (M): H 8.163 8.163 8.210 -0.047 RESID 75 (V): N 118.690 118.690 119.417 -0.727 RESID 75 (V): C 177.166 177.166 177.461 -0.295 RESID 75 (V): CA 67.581 67.581 66.876 0.705 RESID 75 (V): CB 31.408 31.408 31.727 -0.319 RESID 75 (V): H 7.554 7.554 7.798 -0.244 RESID 76 (I): N 118.959 118.959 120.464 -1.505 RESID 76 (I): C 178.680 178.680 177.693 0.987 RESID 76 (I): CA 65.839 65.839 63.925 1.914 RESID 76 (I): CB 38.414 38.414 37.176 1.238 RESID 77 (W): N 125.440 125.440 121.975 3.465 RESID 77 (W): C 177.153 177.153 177.937 -0.784 RESID 77 (W): CA 58.779 58.779 59.980 -1.202 RESID 77 (W): CB 30.494 30.494 28.417 2.077 RESID 77 (W): H 9.515 9.515 8.327 1.188 RESID 78 (L): N 118.968 118.968 123.052 -4.084 RESID 78 (L): C 178.381 178.381 178.357 0.024 RESID 78 (L): CA 58.041 58.041 57.782 0.259 RESID 78 (L): CB 43.807 43.807 41.849 1.958 RESID 78 (L): H 9.367 9.367 8.213 1.154 RESID 79 (Y): N 118.181 118.181 120.341 -2.160 RESID 79 (Y): C 176.777 176.777 177.610 -0.833 RESID 79 (Y): CA 62.849 62.849 62.068 0.781 RESID 80 (S): N 114.286 114.286 114.231 0.055 RESID 80 (S): C 175.943 175.943 176.549 -0.606 RESID 80 (S): CA 63.515 63.515 61.697 1.818 RESID 80 (S): CB 63.941 63.941 62.769 1.172 RESID 81 (A): N 121.070 121.070 124.727 -3.657 RESID 81 (A): C 178.208 178.208 179.186 -0.978 RESID 81 (A): CA 55.224 55.224 54.586 0.638 RESID 81 (A): CB 17.897 17.897 18.185 -0.288 RESID 82 (F): N 117.560 117.560 120.360 -2.800 RESID 82 (F): C 176.975 176.975 176.943 0.032 RESID 82 (F): CA 62.132 62.132 59.571 2.561 RESID 82 (F): CB 38.497 38.497 38.708 -0.210 RESID 83 (R): N 117.110 117.110 119.048 -1.938 RESID 83 (R): C 178.637 178.637 178.300 0.337 RESID 83 (R): CA 60.291 60.291 59.306 0.985 RESID 83 (R): CB 28.625 28.625 29.514 -0.889 RESID 84 (G): N 105.915 105.915 106.942 -1.027 RESID 84 (G): C 177.091 177.091 175.673 1.418 RESID 84 (G): CA 46.128 46.128 46.325 -0.197 RESID 85 (V): N 124.985 124.985 123.566 1.419 RESID 85 (V): C 176.387 176.387 177.928 -1.541 RESID 85 (V): CA 66.960 66.960 65.539 1.421 RESID 85 (V): CB 31.066 31.066 31.615 -0.549 RESID 86 (Q): N 116.522 116.522 119.180 -2.658 RESID 86 (Q): C 179.586 179.586 178.532 1.054 RESID 86 (Q): CA 59.505 59.505 58.903 0.603 RESID 86 (Q): CB 28.762 28.762 28.041 0.721 RESID 87 (L): N 121.211 121.211 120.592 0.619 RESID 87 (L): C 178.396 178.396 179.651 -1.255 RESID 87 (L): CA 57.847 57.847 57.462 0.384 RESID 87 (L): CB 41.924 41.924 41.619 0.305 RESID 87 (L): H 8.955 8.955 7.826 1.129 RESID 88 (T): N 108.251 108.251 113.482 -5.231 RESID 88 (T): C 180.013 180.013 176.269 3.744 RESID 88 (T): CA 65.112 65.112 66.392 -1.280 RESID 88 (T): CB 68.805 68.805 68.948 -0.143 RESID 88 (T): H 8.764 8.764 8.194 0.570 RESID 89 (Y): N 127.947 127.947 122.420 5.527 RESID 89 (Y): C 177.244 177.244 176.907 0.337 RESID 89 (Y): H 9.868 9.868 7.958 1.910 RESID 90 (E): N 121.163 121.163 118.479 2.684 RESID 90 (E): C 178.671 178.671 178.698 -0.027 RESID 90 (E): H 8.515 8.515 8.138 0.377 RESID 91 (H): N 120.459 120.459 118.664 1.795 RESID 91 (H): C 177.605 177.605 176.696 0.909 RESID 91 (H): CA 57.085 57.085 59.291 -2.206 RESID 91 (H): CB 34.128 34.128 29.695 4.433 RESID 91 (H): H 9.102 9.102 8.314 0.788 RESID 92 (T): N 115.463 115.463 115.255 0.208 RESID 92 (T): C 176.189 176.189 176.416 -0.227 RESID 92 (T): CA 67.058 67.058 65.329 1.729 RESID 92 (T): CB 68.564 68.564 68.930 -0.365 RESID 92 (T): H 9.550 9.550 7.879 1.671 RESID 93 (M): N 117.153 117.153 122.036 -4.883 RESID 93 (M): C 176.972 176.972 177.929 -0.957 RESID 93 (M): CA 62.369 62.369 57.572 4.796 RESID 93 (M): CB 33.515 33.515 32.110 1.405 RESID 94 (L): N 117.981 117.981 119.091 -1.110 RESID 94 (L): CA 57.489 57.489 57.517 -0.028 RESID 94 (L): CB 41.432 41.432 41.693 -0.261 RESID 94 (L): H 8.497 8.497 8.401 0.096 RESID 95 (Q): C 178.331 178.331 177.746 0.585 RESID 95 (Q): CA 57.604 57.604 57.802 -0.198 RESID 95 (Q): CB 28.200 28.200 28.868 -0.668 RESID 96 (L): N 118.174 118.174 118.971 -0.797 RESID 96 (L): C 177.842 177.842 175.877 1.965 RESID 96 (L): CA 57.747 57.747 55.179 2.568 RESID 96 (L): CB 41.721 41.721 39.539 2.182 RESID 97 (Y): N 117.359 117.359 116.786 0.573 RESID 97 (Y): CA 57.581 57.581 56.480 1.101 RESID 97 (Y): H 8.485 8.485 8.702 -0.217 RESID 98 (P): CA 63.847 63.847 62.152 1.695 RESID 99 (S): CA 58.145 58.145 55.158 2.987 RESID 99 (S): CB 64.506 64.506 63.844 0.661 RESID 101 (F): C 174.992 174.992 176.337 -1.345 RESID 102 (A): N 120.614 120.614 119.802 0.812 RESID 102 (A): C 176.810 176.810 178.229 -1.419 RESID 102 (A): CA 54.355 54.355 53.623 0.732 RESID 102 (A): H 7.383 7.383 7.562 -0.179 RESID 103 (T): N 112.507 112.507 116.372 -3.865 RESID 103 (T): C 175.666 175.666 174.265 1.401 RESID 103 (T): CA 59.838 59.838 62.518 -2.680 RESID 103 (T): CB 67.623 67.623 69.403 -1.780 RESID 103 (T): H 9.278 9.278 7.896 1.382 RESID 104 (C): N 122.754 122.754 119.659 3.095 RESID 104 (C): C 174.474 174.474 174.015 0.459 RESID 104 (C): CA 64.988 64.988 56.409 8.579 RESID 104 (C): CB 42.988 42.988 30.116 12.872 RESID 104 (C): H 9.934 9.934 8.535 1.399 RESID 105 (D): N 121.350 121.350 121.184 0.166 RESID 105 (D): CB 41.030 41.030 40.358 0.672 RESID 105 (D): H 8.153 8.153 8.798 -0.645 RESID 115 (P): CA 61.148 61.148 63.384 -2.236 RESID 115 (P): CB 30.280 30.280 32.110 -1.830 RESID 116 (L): C 178.163 178.163 176.343 1.820 RESID 116 (L): CA 58.746 58.746 54.582 4.164 RESID 116 (L): CB 42.932 42.932 42.632 0.300 RESID 117 (D): N 116.302 116.302 122.940 -6.638 RESID 117 (D): C 177.528 177.528 176.058 1.470 RESID 117 (D): CB 41.252 41.252 41.315 -0.063 RESID 118 (K): N 118.983 118.983 117.535 1.448 RESID 118 (K): H 7.538 7.538 8.552 -1.014 RESID 119 (W): C 177.867 177.867 174.902 2.965 RESID 120 (V): N 113.149 113.149 114.641 -1.492 RESID 120 (V): CA 58.651 58.651 60.055 -1.404 RESID 120 (V): CB 31.821 31.821 32.814 -0.993 RESID 120 (V): H 8.936 8.936 7.958 0.978 RESID 121 (P): C 178.888 178.888 177.695 1.193 RESID 121 (P): CA 65.185 65.185 63.563 1.622 RESID 121 (P): CB 31.781 31.781 32.454 -0.673 RESID 122 (Q): N 116.304 116.304 118.458 -2.154 RESID 122 (Q): C 174.326 174.326 176.812 -2.486 RESID 122 (Q): CA 58.463 58.463 57.925 0.539 RESID 122 (Q): H 9.809 9.809 8.927 0.882 RESID 123 (V): N 113.254 113.254 113.779 -0.525 RESID 123 (V): C 175.777 175.777 176.222 -0.445 RESID 123 (V): CA 61.689 61.689 64.156 -2.466 RESID 123 (V): CB 35.373 35.373 31.809 3.564 RESID 123 (V): H 8.219 8.219 7.584 0.635 RESID 124 (F): N 112.242 112.242 119.340 -7.098 RESID 124 (F): C 172.759 172.759 174.456 -1.697 RESID 124 (F): CB 39.318 39.318 41.344 -2.026 RESID 125 (V): N 115.233 115.233 116.587 -1.354 RESID 125 (V): C 177.034 177.034 174.058 2.976 RESID 125 (V): CA 61.950 61.950 60.790 1.160 RESID 125 (V): CB 33.376 33.376 34.552 -1.176 RESID 125 (V): H 7.799 7.799 8.038 -0.239 RESID 126 (A): N 130.709 130.709 129.702 1.007 RESID 126 (A): C 175.920 175.920 177.225 -1.305 RESID 126 (A): CA 54.493 54.493 52.757 1.736 RESID 126 (A): CB 17.215 17.215 20.022 -2.807 RESID 126 (A): H 9.014 9.014 8.324 0.690 RESID 127 (S): N 112.716 112.716 114.263 -1.547 RESID 127 (S): CA 58.101 58.101 60.051 -1.950 RESID 127 (S): CB 64.539 64.539 61.812 2.727 RESID 127 (S): H 8.145 8.145 8.517 -0.372 RESID 128 (G): N 106.487 106.487 111.121 -4.634 RESID 128 (G): C 177.047 177.047 173.904 3.143 RESID 128 (G): CA 46.296 46.296 45.480 0.816 RESID 128 (G): H 8.595 8.595 8.284 0.311 RESID 129 (D): C 177.916 177.916 175.563 2.353 RESID 129 (D): CB 43.975 43.975 39.769 4.206 RESID 130 (C): N 122.984 122.984 118.801 4.183 RESID 130 (C): C 173.312 173.312 174.747 -1.435 RESID 130 (C): CA 64.581 64.581 56.413 8.168 RESID 130 (C): CB 42.879 42.879 28.823 14.056 RESID 130 (C): H 9.948 9.948 8.144 1.804 RESID 131 (A): N 121.534 121.534 123.348 -1.814 RESID 131 (A): CA 52.640 52.640 52.686 -0.046 RESID 131 (A): CB 18.497 18.497 19.069 -0.572 RESID 131 (A): H 9.869 9.869 8.319 1.550 RESID 136 (D): C 172.916 172.916 176.297 -3.381 RESID 137 (F): N 117.677 117.677 120.826 -3.149 RESID 137 (F): CA 57.310 57.310 58.306 -0.996 RESID 137 (F): CB 42.927 42.927 39.337 3.590 RESID 137 (F): H 8.959 8.959 8.273 0.686 RESID 138 (L): CB 43.547 43.547 40.044 3.503 RESID 139 (G): C 176.262 176.262 174.114 2.148 RESID 139 (G): CA 46.123 46.123 47.198 -1.075 RESID 140 (L): N 124.207 124.207 120.036 4.171 RESID 140 (L): CB 40.503 40.503 42.802 -2.299 RESID 142 (M): CA 56.442 56.442 57.526 -1.084 RESID 143 (P): CA 63.254 63.254 66.539 -3.285 RESID 144 (Q): C 177.307 177.307 178.392 -1.085 RESID 145 (W): N 120.795 120.795 119.855 0.940 RESID 145 (W): C 178.709 178.709 178.963 -0.254 RESID 145 (W): CA 59.535 59.535 58.888 0.647 RESID 145 (W): CB 29.345 29.345 29.265 0.080 RESID 145 (W): H 8.386 8.386 7.224 1.162 RESID 146 (L): N 118.336 118.336 120.066 -1.730 RESID 146 (L): C 177.115 177.115 178.409 -1.294 RESID 146 (L): CA 57.793 57.793 57.100 0.693 RESID 146 (L): CB 41.616 41.616 41.253 0.363 RESID 146 (L): H 9.033 9.033 8.970 0.063 RESID 147 (L): N 123.772 123.772 120.036 3.736 RESID 147 (L): C 178.787 178.787 178.912 -0.125 RESID 147 (L): CA 58.052 58.052 58.181 -0.129 RESID 147 (L): CB 41.047 41.047 40.807 0.240 RESID 147 (L): H 8.480 8.480 8.736 -0.256 RESID 148 (G): N 104.457 104.457 107.641 -3.184 RESID 148 (G): C 174.667 174.667 176.229 -1.562 RESID 148 (G): CA 48.102 48.102 47.257 0.845 RESID 149 (I): N 121.815 121.815 122.705 -0.890 RESID 149 (I): C 177.725 177.725 177.482 0.243 RESID 149 (I): CA 65.997 65.997 64.715 1.282 RESID 149 (I): CB 38.262 38.262 37.596 0.666 RESID 150 (F): N 118.894 118.894 118.362 0.532 RESID 150 (F): C 178.929 178.929 177.896 1.033 RESID 150 (F): CA 63.591 63.591 62.014 1.577 RESID 150 (F): CB 38.417 38.417 38.270 0.147 RESID 151 (I): N 120.535 120.535 120.190 0.345 RESID 151 (I): C 177.347 177.347 177.526 -0.179 RESID 151 (I): CA 66.478 66.478 65.446 1.032 RESID 151 (I): CB 37.302 37.302 37.444 -0.142 RESID 152 (A): N 122.855 122.855 123.475 -0.620 RESID 152 (A): C 179.165 179.165 179.897 -0.732 RESID 152 (A): CA 56.272 56.272 55.477 0.795 RESID 152 (A): CB 17.993 17.993 17.852 0.141 RESID 153 (Y): N 116.156 116.156 117.530 -1.374 RESID 153 (Y): C 179.682 179.682 178.219 1.463 RESID 153 (Y): CA 64.391 64.391 58.275 6.116 RESID 153 (Y): CB 39.553 39.553 37.604 1.949 RESID 153 (Y): H 8.680 8.680 7.613 1.067 RESID 154 (L): N 122.327 122.327 122.685 -0.358 RESID 154 (L): C 177.336 177.336 178.954 -1.618 RESID 154 (L): CA 57.905 57.905 58.135 -0.230 RESID 154 (L): CB 42.009 42.009 41.562 0.446 RESID 155 (I): N 119.079 119.079 116.623 2.456 RESID 155 (I): C 177.589 177.589 177.736 -0.147 RESID 155 (I): CA 65.996 65.996 65.158 0.838 RESID 155 (I): CB 38.179 38.179 37.449 0.730 RESID 156 (V): N 117.551 117.551 122.172 -4.621 RESID 156 (V): C 176.163 176.163 178.008 -1.845 RESID 156 (V): CA 67.664 67.664 67.478 0.186 RESID 156 (V): CB 31.694 31.694 31.121 0.573 RESID 157 (A): N 122.470 122.470 121.948 0.522 RESID 157 (A): C 179.076 179.076 179.875 -0.799 RESID 157 (A): CA 54.803 54.803 55.837 -1.034 RESID 157 (A): CB 16.120 16.120 18.481 -2.361 RESID 158 (V): N 116.045 116.045 119.745 -3.700 RESID 158 (V): C 177.491 177.491 178.455 -0.964 RESID 158 (V): CA 67.160 67.160 66.625 0.535 RESID 158 (V): CB 31.331 31.331 31.450 -0.119 RESID 159 (L): N 116.776 116.776 120.583 -3.807 RESID 159 (L): C 178.312 178.312 178.964 -0.652 RESID 159 (L): CA 57.443 57.443 58.132 -0.689 RESID 159 (L): CB 41.567 41.567 41.059 0.508 RESID 160 (V): N 118.890 118.890 115.099 3.791 RESID 160 (V): C 177.508 177.508 177.445 0.063 RESID 160 (V): CA 67.366 67.366 65.313 2.053 RESID 160 (V): CB 31.106 31.106 31.968 -0.862 RESID 161 (V): N 118.360 118.360 120.160 -1.800 RESID 161 (V): C 176.607 176.607 177.026 -0.419 RESID 161 (V): CA 67.614 67.614 64.547 3.067 RESID 161 (V): CB 31.646 31.646 32.462 -0.816 N HA C CA CB H RESID 12 (R): ----- ----- -0.191 -1.516 0.401 ----- RESID 13 (G): -0.173 ----- -1.182 -1.654 ----- ----- RESID 14 (A): -1.765 ----- -0.686 0.436 ----- 1.224 RESID 15 (W): -1.027 ----- 0.622 0.556 0.246 -0.043 RESID 16 (L): -2.298 ----- -0.845 -0.265 0.294 0.249 RESID 17 (L): -2.064 ----- -0.281 -0.728 -0.483 ----- RESID 18 (M): 2.156 ----- 1.225 4.270 0.667 ----- RESID 19 (A): 1.405 ----- -0.776 0.364 -0.687 0.202 RESID 20 (F): -1.203 ----- -0.152 0.819 -0.457 ----- RESID 21 (T): -6.431 ----- -2.694 -0.389 1.005 ----- RESID 22 (A): -1.151 ----- -0.349 0.000 -0.498 ----- RESID 23 (L): -0.858 ----- -0.809 0.365 -0.016 1.030 RESID 24 (A): -1.770 ----- 0.945 0.517 0.092 ----- RESID 25 (L): 1.050 ----- ----- 0.320 2.630 0.618 RESID 26 (E): 1.153 ----- -0.120 0.701 -1.684 ----- RESID 27 (L): -0.915 ----- ----- 0.099 -0.076 1.257 RESID 28 (T): 6.023 ----- -0.999 1.758 -0.574 ----- RESID 29 (A): -3.339 ----- 0.964 1.095 -1.675 -0.038 RESID 30 (L): 1.895 ----- 1.382 2.029 -0.231 0.477 RESID 31 (W): 5.830 ----- 1.545 1.485 -3.133 1.550 RESID 32 (F): 5.741 ----- ----- 2.829 3.016 1.420 RESID 33 (Q): ----- ----- 0.432 -2.331 1.694 ----- RESID 34 (H): -0.098 ----- -2.814 0.653 2.708 2.111 RESID 35 (V): -3.614 ----- 0.727 -1.009 -1.173 ----- RESID 36 (M): -2.530 ----- -0.740 ----- ----- -0.404 RESID 37 (L): -4.895 ----- ----- ----- ----- -0.612 RESID 38 (L): ----- ----- 0.318 ----- ----- ----- RESID 39 (K): 1.814 ----- ----- 0.878 ----- 0.815 RESID 40 (P): ----- ----- ----- -3.472 ----- ----- RESID 42 (V): -2.604 ----- 2.665 2.384 0.378 ----- RESID 43 (L): -5.382 ----- -1.052 -0.712 0.165 ----- RESID 44 (C): -2.911 ----- 0.044 -2.907 3.455 -0.503 RESID 45 (I): -2.013 ----- 3.408 -1.888 -2.496 ----- RESID 46 (Y): 0.318 ----- 0.858 -2.355 -2.998 1.390 RESID 47 (E): 3.717 ----- 0.830 -0.343 -2.253 1.080 RESID 48 (R): -1.732 ----- 2.787 0.789 0.114 1.549 RESID 49 (V): 2.107 ----- -0.179 0.346 0.107 ----- RESID 50 (A): 1.026 ----- -0.134 0.827 -1.458 ----- RESID 51 (L): -3.957 ----- -0.092 -0.736 -0.617 ----- RESID 52 (F): 4.482 ----- 0.642 0.530 0.540 1.061 RESID 53 (G): 2.580 ----- -0.549 0.749 ----- 1.201 RESID 54 (V): -1.774 ----- -1.097 1.357 -0.347 0.193 RESID 55 (L): -1.283 ----- -0.571 0.396 1.505 -0.508 RESID 56 (G): -0.416 ----- -1.194 -0.094 ----- ----- RESID 57 (A): -1.724 ----- -0.967 0.651 -0.476 ----- RESID 58 (A): -3.336 ----- 0.111 -0.274 -0.626 0.379 RESID 59 (L): -3.776 ----- -0.755 -0.049 -1.552 ----- RESID 60 (I): -0.457 ----- 2.580 0.216 -0.471 ----- RESID 61 (G): 5.215 ----- -0.036 0.767 ----- 0.863 RESID 62 (A): -2.777 ----- -1.389 1.376 -0.598 0.716 RESID 63 (I): -2.369 ----- ----- 3.541 -0.730 ----- RESID 64 (A): 1.713 ----- ----- 3.932 0.526 ----- RESID 65 (P): ----- ----- ----- 3.305 ----- ----- RESID 66 (K): -0.119 ----- 2.537 0.238 -0.609 ----- RESID 67 (T): ----- ----- ----- -3.156 1.625 ----- RESID 68 (P): ----- ----- -0.172 1.741 -0.103 ----- RESID 69 (L): 2.816 ----- 1.465 1.702 3.000 0.606 RESID 70 (R): -3.920 ----- -0.175 0.718 0.919 0.114 RESID 71 (Y): 4.058 ----- ----- 1.585 ----- 0.887 RESID 72 (V): -4.906 ----- 0.833 0.661 -0.360 ----- RESID 73 (A): -1.215 ----- 0.427 0.967 1.196 1.487 RESID 74 (M): -2.394 ----- -1.244 1.850 1.791 -0.047 RESID 75 (V): -0.727 ----- -0.295 0.705 -0.319 -0.244 RESID 76 (I): -1.505 ----- 0.987 1.914 1.238 ----- RESID 77 (W): 3.465 ----- -0.784 -1.202 2.077 1.188 RESID 78 (L): -4.084 ----- 0.024 0.259 1.958 1.154 RESID 79 (Y): -2.160 ----- -0.833 0.781 ----- ----- RESID 80 (S): 0.055 ----- -0.606 1.818 1.172 ----- RESID 81 (A): -3.657 ----- -0.978 0.638 -0.288 ----- RESID 82 (F): -2.800 ----- 0.032 2.561 -0.210 ----- RESID 83 (R): -1.938 ----- 0.337 0.985 -0.889 ----- RESID 84 (G): -1.027 ----- 1.418 -0.197 ----- ----- RESID 85 (V): 1.419 ----- -1.541 1.421 -0.549 ----- RESID 86 (Q): -2.658 ----- 1.054 0.603 0.721 ----- RESID 87 (L): 0.619 ----- -1.255 0.384 0.305 1.129 RESID 88 (T): -5.231 ----- 3.744 -1.280 -0.143 0.570 RESID 89 (Y): 5.527 ----- 0.337 ----- ----- 1.910 RESID 90 (E): 2.684 ----- -0.027 ----- ----- 0.377 RESID 91 (H): 1.795 ----- 0.909 -2.206 4.433 0.788 RESID 92 (T): 0.208 ----- -0.227 1.729 -0.365 1.671 RESID 93 (M): -4.883 ----- -0.957 4.796 1.405 ----- RESID 94 (L): -1.110 ----- ----- -0.028 -0.261 0.096 RESID 95 (Q): ----- ----- 0.585 -0.198 -0.668 ----- RESID 96 (L): -0.797 ----- 1.965 2.568 2.182 ----- RESID 97 (Y): 0.573 ----- ----- 1.101 ----- -0.217 RESID 98 (P): ----- ----- ----- 1.695 ----- ----- RESID 99 (S): ----- ----- ----- 2.987 0.661 ----- RESID 101 (F): ----- ----- -1.345 ----- ----- ----- RESID 102 (A): 0.812 ----- -1.419 0.732 ----- -0.179 RESID 103 (T): -3.865 ----- 1.401 -2.680 -1.780 1.382 RESID 104 (C): 3.095 ----- 0.459 8.579 12.872 1.399 RESID 105 (D): 0.166 ----- ----- ----- 0.672 -0.645 RESID 115 (P): ----- ----- ----- -2.236 -1.830 ----- RESID 116 (L): ----- ----- 1.820 4.164 0.300 ----- RESID 117 (D): -6.638 ----- 1.470 ----- -0.063 ----- RESID 118 (K): 1.448 ----- ----- ----- ----- -1.014 RESID 119 (W): ----- ----- 2.965 ----- ----- ----- RESID 120 (V): -1.492 ----- ----- -1.404 -0.993 0.978 RESID 121 (P): ----- ----- 1.193 1.622 -0.673 ----- RESID 122 (Q): -2.154 ----- -2.486 0.539 ----- 0.882 RESID 123 (V): -0.525 ----- -0.445 -2.466 3.564 0.635 RESID 124 (F): -7.098 ----- -1.697 ----- -2.026 ----- RESID 125 (V): -1.354 ----- 2.976 1.160 -1.176 -0.239 RESID 126 (A): 1.007 ----- -1.305 1.736 -2.807 0.690 RESID 127 (S): -1.547 ----- ----- -1.950 2.727 -0.372 RESID 128 (G): -4.634 ----- 3.143 0.816 ----- 0.311 RESID 129 (D): ----- ----- 2.353 ----- 4.206 ----- RESID 130 (C): 4.183 ----- -1.435 8.168 14.056 1.804 RESID 131 (A): -1.814 ----- ----- -0.046 -0.572 1.550 RESID 136 (D): ----- ----- -3.381 ----- ----- ----- RESID 137 (F): -3.149 ----- ----- -0.996 3.590 0.686 RESID 138 (L): ----- ----- ----- ----- 3.503 ----- RESID 139 (G): ----- ----- 2.148 -1.075 ----- ----- RESID 140 (L): 4.171 ----- ----- ----- -2.299 ----- RESID 142 (M): ----- ----- ----- -1.084 ----- ----- RESID 143 (P): ----- ----- ----- -3.285 ----- ----- RESID 144 (Q): ----- ----- -1.085 ----- ----- ----- RESID 145 (W): 0.940 ----- -0.254 0.647 0.080 1.162 RESID 146 (L): -1.730 ----- -1.294 0.693 0.363 0.063 RESID 147 (L): 3.736 ----- -0.125 -0.129 0.240 -0.256 RESID 148 (G): -3.184 ----- -1.562 0.845 ----- ----- RESID 149 (I): -0.890 ----- 0.243 1.282 0.666 ----- RESID 150 (F): 0.532 ----- 1.033 1.577 0.147 ----- RESID 151 (I): 0.345 ----- -0.179 1.032 -0.142 ----- RESID 152 (A): -0.620 ----- -0.732 0.795 0.141 ----- RESID 153 (Y): -1.374 ----- 1.463 6.116 1.949 1.067 RESID 154 (L): -0.358 ----- -1.618 -0.230 0.446 ----- RESID 155 (I): 2.456 ----- -0.147 0.838 0.730 ----- RESID 156 (V): -4.621 ----- -1.845 0.186 0.573 ----- RESID 157 (A): 0.522 ----- -0.799 -1.034 -2.361 ----- RESID 158 (V): -3.700 ----- -0.964 0.535 -0.119 ----- RESID 159 (L): -3.807 ----- -0.652 -0.689 0.508 ----- RESID 160 (V): 3.791 ----- 0.063 2.053 -0.862 ----- RESID 161 (V): -1.800 ----- -0.419 3.067 -0.816 ----- DATA CS_STAT_INFO N RMS: 2.935 ppm Count: 113 Average Difference: 0.640 +/- 2.877 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.385 ppm Count: 108 Average Difference: -0.061 +/- 1.390 ppm DATA CS_STAT_INFO CA RMS: 2.052 ppm Count: 118 Average Difference: -0.641 +/- 1.957 ppm DATA CS_STAT_INFO CB RMS: 2.428 ppm Count: 104 Average Difference: -0.452 +/- 2.397 ppm DATA CS_STAT_INFO HN RMS: 0.979 ppm Count: 62 Average Difference: -0.649 +/- 0.739 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 11 (G): N 108.456 108.456 107.892 0.564 RESID 11 (G): H 8.433 8.433 6.919 1.514 RESID 12 (R): C 178.053 178.053 178.553 -0.500 RESID 12 (R): CA 57.504 57.504 60.273 -2.769 RESID 12 (R): CB 30.522 30.522 30.239 0.283 RESID 13 (G): N 108.265 108.265 106.097 2.168 RESID 13 (G): C 175.091 175.091 175.947 -0.856 RESID 13 (G): CA 45.326 45.326 46.584 -1.258 RESID 14 (A): N 123.181 123.181 124.915 -1.734 RESID 14 (A): C 179.173 179.173 179.429 -0.256 RESID 14 (A): CA 55.061 55.061 54.209 0.852 RESID 14 (A): H 9.285 9.285 7.019 2.266 RESID 15 (W): N 116.733 116.733 117.796 -1.063 RESID 15 (W): C 179.425 179.425 178.471 0.954 RESID 15 (W): CA 58.960 58.960 58.108 0.851 RESID 15 (W): CB 29.529 29.529 29.420 0.109 RESID 15 (W): H 7.091 7.091 7.186 -0.095 RESID 16 (L): N 118.671 118.671 121.352 -2.681 RESID 16 (L): C 178.461 178.461 178.732 -0.271 RESID 16 (L): CA 58.246 58.246 58.600 -0.354 RESID 16 (L): CB 41.369 41.369 41.572 -0.203 RESID 16 (L): H 9.180 9.180 8.640 0.540 RESID 17 (L): N 118.515 118.515 119.999 -1.484 RESID 17 (L): C 178.787 178.787 178.436 0.351 RESID 17 (L): CA 57.832 57.832 58.732 -0.900 RESID 17 (L): CB 41.395 41.395 41.675 -0.280 RESID 18 (M): N 120.633 120.633 118.083 2.550 RESID 18 (M): C 180.469 180.469 179.145 1.324 RESID 18 (M): CA 60.277 60.277 56.608 3.669 RESID 18 (M): CB 31.789 31.789 30.362 1.427 RESID 19 (A): N 123.958 123.958 122.861 1.097 RESID 19 (A): C 178.210 178.210 179.311 -1.101 RESID 19 (A): CA 55.468 55.468 55.098 0.370 RESID 19 (A): CB 17.865 17.865 18.433 -0.568 RESID 19 (A): H 9.398 9.398 8.149 1.249 RESID 20 (F): N 118.424 118.424 118.947 -0.523 RESID 20 (F): C 176.674 176.674 177.220 -0.546 RESID 20 (F): CA 62.546 62.546 61.118 1.427 RESID 20 (F): CB 38.697 38.697 39.097 -0.400 RESID 21 (T): N 109.220 109.220 114.995 -5.775 RESID 21 (T): C 174.203 174.203 176.716 -2.513 RESID 21 (T): CA 66.052 66.052 66.471 -0.419 RESID 21 (T): CB 68.956 68.956 68.268 0.688 RESID 22 (A): N 123.662 123.662 125.315 -1.653 RESID 22 (A): C 179.488 179.488 180.236 -0.748 RESID 22 (A): CA 54.847 54.847 54.609 0.237 RESID 22 (A): CB 17.801 17.801 18.329 -0.528 RESID 23 (L): N 118.917 118.917 118.802 0.115 RESID 23 (L): C 178.028 178.028 178.661 -0.633 RESID 23 (L): CA 57.713 57.713 57.029 0.685 RESID 23 (L): CB 41.506 41.506 42.047 -0.541 RESID 23 (L): H 8.581 8.581 7.595 0.986 RESID 24 (A): N 119.931 119.931 122.631 -2.700 RESID 24 (A): C 180.617 180.617 179.331 1.286 RESID 24 (A): CA 55.350 55.350 54.843 0.507 RESID 24 (A): CB 17.583 17.583 18.057 -0.474 RESID 25 (L): N 119.691 119.691 117.559 2.132 RESID 25 (L): CA 58.078 58.078 57.820 0.258 RESID 25 (L): CB 43.597 43.597 41.464 2.133 RESID 25 (L): H 9.179 9.179 8.714 0.465 RESID 26 (E): N 119.651 119.651 116.373 3.278 RESID 26 (E): C 179.334 179.334 178.940 0.394 RESID 26 (E): CA 59.584 59.584 57.227 2.357 RESID 26 (E): CB 27.202 27.202 29.672 -2.470 RESID 27 (L): N 119.661 119.661 121.023 -1.362 RESID 27 (L): CA 57.887 57.887 57.664 0.223 RESID 27 (L): CB 41.591 41.591 41.984 -0.393 RESID 27 (L): H 9.410 9.410 7.474 1.936 RESID 28 (T): N 118.484 118.484 113.697 4.787 RESID 28 (T): C 175.898 175.898 176.159 -0.261 RESID 28 (T): CA 67.459 67.459 65.796 1.663 RESID 28 (T): CB 67.948 67.948 67.877 0.071 RESID 29 (A): N 122.643 122.643 124.245 -1.602 RESID 29 (A): C 179.717 179.717 179.436 0.281 RESID 29 (A): CA 55.919 55.919 55.096 0.823 RESID 29 (A): CB 16.837 16.837 18.327 -1.490 RESID 29 (A): H 8.302 8.302 7.858 0.444 RESID 30 (L): N 117.408 117.408 117.347 0.061 RESID 30 (L): C 178.143 178.143 177.284 0.859 RESID 30 (L): CA 57.384 57.384 57.038 0.346 RESID 30 (L): CB 41.679 41.679 41.784 -0.105 RESID 30 (L): H 8.412 8.412 7.905 0.507 RESID 31 (W): N 125.692 125.692 120.091 5.601 RESID 31 (W): C 179.053 179.053 177.972 1.081 RESID 31 (W): CA 59.005 59.005 59.448 -0.443 RESID 31 (W): CB 28.142 28.142 29.229 -1.087 RESID 31 (W): H 9.157 9.157 7.426 1.731 RESID 32 (F): N 119.195 119.195 120.706 -1.511 RESID 32 (F): CA 61.557 61.557 60.711 0.846 RESID 32 (F): CB 38.384 38.384 38.169 0.215 RESID 32 (F): H 9.374 9.374 7.134 2.240 RESID 33 (Q): C 177.477 177.477 177.105 0.372 RESID 33 (Q): CA 56.613 56.613 58.369 -1.756 RESID 33 (Q): CB 29.433 29.433 27.574 1.859 RESID 34 (H): N 115.948 115.948 116.591 -0.643 RESID 34 (H): C 175.548 175.548 177.885 -2.337 RESID 34 (H): CA 58.733 58.733 58.310 0.423 RESID 34 (H): CB 32.084 32.084 30.305 1.779 RESID 34 (H): H 9.621 9.621 7.297 2.324 RESID 35 (V): N 116.902 116.902 116.744 0.158 RESID 35 (V): C 177.853 177.853 177.228 0.625 RESID 35 (V): CA 64.075 64.075 65.235 -1.160 RESID 35 (V): CB 30.626 30.626 30.976 -0.350 RESID 36 (M): N 114.145 114.145 117.196 -3.051 RESID 36 (M): C 175.905 175.905 176.487 -0.582 RESID 36 (M): H 7.605 7.605 6.698 0.907 RESID 37 (L): N 111.740 111.740 121.038 -9.298 RESID 37 (L): H 7.121 7.121 7.503 -0.382 RESID 38 (L): C 176.457 176.457 176.104 0.353 RESID 39 (K): N 121.418 121.418 121.474 -0.056 RESID 39 (K): CA 57.471 57.471 54.013 3.458 RESID 39 (K): H 9.359 9.359 8.450 0.909 RESID 40 (P): CA 60.451 60.451 62.824 -2.373 RESID 42 (V): N 118.166 118.166 118.520 -0.354 RESID 42 (V): C 179.261 179.261 176.578 2.683 RESID 42 (V): CA 67.223 67.223 63.030 4.193 RESID 42 (V): CB 30.941 30.941 31.787 -0.846 RESID 43 (L): N 115.946 115.946 122.685 -6.739 RESID 43 (L): C 178.293 178.293 178.275 0.018 RESID 43 (L): CA 57.129 57.129 57.337 -0.208 RESID 43 (L): CB 41.030 41.030 41.995 -0.965 RESID 44 (C): N 115.006 115.006 117.050 -2.044 RESID 44 (C): C 177.484 177.484 176.176 1.308 RESID 44 (C): CA 59.760 59.760 60.977 -1.217 RESID 44 (C): CB 30.651 30.651 26.362 4.289 RESID 44 (C): H 7.683 7.683 8.231 -0.548 RESID 45 (I): N 119.384 119.384 121.846 -2.462 RESID 45 (I): C 179.575 179.575 176.727 2.848 RESID 45 (I): CA 62.068 62.068 64.359 -2.291 RESID 45 (I): CB 33.583 33.583 37.378 -3.795 RESID 46 (Y): N 120.126 120.126 119.541 0.585 RESID 46 (Y): C 178.397 178.397 177.945 0.452 RESID 46 (Y): CA 59.129 59.129 61.584 -2.455 RESID 46 (Y): CB 35.347 35.347 38.125 -2.778 RESID 46 (Y): H 8.958 8.958 7.951 1.007 RESID 47 (E): N 121.779 121.779 117.179 4.600 RESID 47 (E): C 179.907 179.907 178.725 1.182 RESID 47 (E): CA 57.985 57.985 58.987 -1.002 RESID 47 (E): CB 27.290 27.290 28.941 -1.651 RESID 47 (E): H 9.681 9.681 8.151 1.530 RESID 48 (R): N 119.188 119.188 120.063 -0.875 RESID 48 (R): C 181.638 181.638 178.682 2.956 RESID 48 (R): CA 60.299 60.299 59.483 0.816 RESID 48 (R): CB 30.167 30.167 30.032 0.135 RESID 48 (R): H 9.213 9.213 7.605 1.608 RESID 49 (V): N 121.326 121.326 119.255 2.071 RESID 49 (V): C 177.326 177.326 177.798 -0.472 RESID 49 (V): CA 66.624 66.624 66.258 0.366 RESID 49 (V): CB 31.280 31.280 31.217 0.063 RESID 50 (A): N 122.955 122.955 122.637 0.318 RESID 50 (A): C 179.594 179.594 180.097 -0.503 RESID 50 (A): CA 55.902 55.902 55.370 0.532 RESID 50 (A): CB 16.623 16.623 18.005 -1.382 RESID 51 (L): N 115.737 115.737 119.456 -3.719 RESID 51 (L): C 177.990 177.990 178.833 -0.843 RESID 51 (L): CA 57.285 57.285 57.989 -0.704 RESID 51 (L): CB 41.369 41.369 41.138 0.231 RESID 52 (F): N 122.707 122.707 118.424 4.283 RESID 52 (F): C 179.142 179.142 178.032 1.110 RESID 52 (F): CA 62.518 62.518 62.055 0.463 RESID 52 (F): CB 38.538 38.538 38.645 -0.107 RESID 52 (F): H 8.863 8.863 8.122 0.741 RESID 53 (G): N 110.801 110.801 108.204 2.597 RESID 53 (G): C 175.378 175.378 175.787 -0.409 RESID 53 (G): CA 48.024 48.024 47.443 0.581 RESID 53 (G): H 9.027 9.027 8.134 0.893 RESID 54 (V): N 121.926 121.926 121.124 0.802 RESID 54 (V): C 177.035 177.035 177.820 -0.785 RESID 54 (V): CA 67.448 67.448 65.562 1.886 RESID 54 (V): CB 31.246 31.246 31.936 -0.690 RESID 54 (V): H 7.948 7.948 7.793 0.155 RESID 55 (L): N 119.894 119.894 121.878 -1.984 RESID 55 (L): C 178.175 178.175 178.789 -0.614 RESID 55 (L): CA 58.490 58.490 57.688 0.803 RESID 55 (L): CB 42.145 42.145 41.477 0.668 RESID 55 (L): H 8.646 8.646 8.873 -0.227 RESID 56 (G): N 106.262 106.262 106.853 -0.591 RESID 56 (G): C 174.618 174.618 175.632 -1.014 RESID 56 (G): CA 47.533 47.533 47.525 0.008 RESID 57 (A): N 123.002 123.002 124.555 -1.553 RESID 57 (A): C 178.688 178.688 179.516 -0.828 RESID 57 (A): CA 55.548 55.548 54.825 0.723 RESID 57 (A): CB 18.065 18.065 18.623 -0.558 RESID 58 (A): N 118.866 118.866 121.333 -2.467 RESID 58 (A): C 179.348 179.348 178.983 0.365 RESID 58 (A): CA 54.763 54.763 54.531 0.232 RESID 58 (A): CB 17.898 17.898 18.205 -0.307 RESID 58 (A): H 8.674 8.674 8.276 0.398 RESID 59 (L): N 115.384 115.384 118.858 -3.474 RESID 59 (L): C 177.654 177.654 178.362 -0.708 RESID 59 (L): CA 57.387 57.387 57.835 -0.448 RESID 59 (L): CB 41.209 41.209 42.962 -1.753 RESID 60 (I): N 116.140 116.140 117.069 -0.929 RESID 60 (I): C 180.024 180.024 177.412 2.612 RESID 60 (I): CA 64.263 64.263 63.987 0.276 RESID 60 (I): CB 37.240 37.240 37.640 -0.400 RESID 61 (G): N 110.127 110.127 105.600 4.527 RESID 61 (G): C 173.716 173.716 173.399 0.317 RESID 61 (G): CA 45.617 45.617 44.843 0.774 RESID 61 (G): H 9.046 9.046 8.021 1.025 RESID 62 (A): N 118.949 118.949 123.159 -4.210 RESID 62 (A): C 176.192 176.192 177.843 -1.651 RESID 62 (A): CA 53.268 53.268 52.304 0.964 RESID 62 (A): CB 19.138 19.138 20.070 -0.932 RESID 62 (A): H 8.066 8.066 7.274 0.792 RESID 63 (I): N 116.800 116.800 120.125 -3.325 RESID 63 (I): CA 66.739 66.739 64.700 2.039 RESID 63 (I): CB 37.947 37.947 38.415 -0.468 RESID 64 (A): N 123.957 123.957 120.994 2.963 RESID 64 (A): CA 52.934 52.934 54.097 -1.163 RESID 64 (A): CB 19.428 19.428 16.700 2.728 RESID 65 (P): CA 65.350 65.350 63.167 2.183 RESID 66 (K): N 116.618 116.618 114.250 2.368 RESID 66 (K): C 177.500 177.500 175.197 2.303 RESID 66 (K): CA 56.547 56.547 57.788 -1.241 RESID 66 (K): CB 30.522 30.522 33.543 -3.021 RESID 67 (T): CA 60.452 60.452 62.175 -1.723 RESID 67 (T): CB 69.948 69.948 68.473 1.475 RESID 68 (P): C 177.070 177.070 177.068 0.002 RESID 68 (P): CA 63.315 63.315 62.088 1.227 RESID 68 (P): CB 32.458 32.458 32.125 0.333 RESID 69 (L): N 121.517 121.517 117.261 4.256 RESID 69 (L): C 179.448 179.448 176.937 2.511 RESID 69 (L): CA 57.389 57.389 56.267 1.122 RESID 69 (L): CB 42.737 42.737 40.702 2.035 RESID 69 (L): H 8.882 8.882 8.126 0.756 RESID 70 (R): N 114.028 114.028 115.676 -1.648 RESID 70 (R): C 177.925 177.925 177.595 0.330 RESID 70 (R): CA 58.429 58.429 56.768 1.661 RESID 70 (R): CB 29.391 29.391 29.356 0.035 RESID 70 (R): H 8.202 8.202 7.721 0.481 RESID 71 (Y): N 121.740 121.740 117.325 4.415 RESID 71 (Y): CA 57.374 57.374 54.735 2.639 RESID 71 (Y): H 8.136 8.136 7.691 0.445 RESID 72 (V): N 118.416 118.416 123.248 -4.832 RESID 72 (V): C 177.702 177.702 176.997 0.705 RESID 72 (V): CA 66.098 66.098 65.148 0.950 RESID 72 (V): CB 31.343 31.343 31.569 -0.226 RESID 73 (A): N 120.283 120.283 121.265 -0.982 RESID 73 (A): C 179.763 179.763 179.345 0.418 RESID 73 (A): CA 55.785 55.785 54.940 0.846 RESID 73 (A): CB 19.265 19.265 18.026 1.240 RESID 73 (A): H 9.015 9.015 7.696 1.319 RESID 74 (M): N 115.547 115.547 116.886 -1.339 RESID 74 (M): C 177.223 177.223 178.202 -0.979 RESID 74 (M): CA 61.023 61.023 58.613 2.410 RESID 74 (M): CB 33.777 33.777 31.723 2.054 RESID 74 (M): H 8.163 8.163 8.299 -0.136 RESID 75 (V): N 118.690 118.690 120.254 -1.564 RESID 75 (V): C 177.166 177.166 177.648 -0.482 RESID 75 (V): CA 67.581 67.581 65.739 1.842 RESID 75 (V): CB 31.408 31.408 31.433 -0.025 RESID 75 (V): H 7.554 7.554 7.815 -0.261 RESID 76 (I): N 118.959 118.959 120.370 -1.411 RESID 76 (I): C 178.680 178.680 177.288 1.392 RESID 76 (I): CA 65.839 65.839 64.589 1.250 RESID 76 (I): CB 38.414 38.414 37.854 0.560 RESID 77 (W): N 125.440 125.440 120.672 4.768 RESID 77 (W): C 177.153 177.153 177.488 -0.335 RESID 77 (W): CA 58.779 58.779 59.618 -0.839 RESID 77 (W): CB 30.494 30.494 29.966 0.528 RESID 77 (W): H 9.515 9.515 8.595 0.920 RESID 78 (L): N 118.968 118.968 121.215 -2.247 RESID 78 (L): C 178.381 178.381 177.986 0.395 RESID 78 (L): CA 58.041 58.041 57.153 0.888 RESID 78 (L): CB 43.807 43.807 41.961 1.846 RESID 78 (L): H 9.367 9.367 7.865 1.502 RESID 79 (Y): N 118.181 118.181 120.464 -2.283 RESID 79 (Y): C 176.777 176.777 177.599 -0.822 RESID 79 (Y): CA 62.849 62.849 62.359 0.490 RESID 80 (S): N 114.286 114.286 114.556 -0.270 RESID 80 (S): C 175.943 175.943 176.767 -0.824 RESID 80 (S): CA 63.515 63.515 61.863 1.652 RESID 80 (S): CB 63.941 63.941 62.342 1.599 RESID 81 (A): N 121.070 121.070 124.273 -3.203 RESID 81 (A): C 178.208 178.208 179.133 -0.925 RESID 81 (A): CA 55.224 55.224 54.493 0.731 RESID 81 (A): CB 17.897 17.897 18.277 -0.380 RESID 82 (F): N 117.560 117.560 120.317 -2.757 RESID 82 (F): C 176.975 176.975 177.099 -0.124 RESID 82 (F): CA 62.132 62.132 60.664 1.468 RESID 82 (F): CB 38.497 38.497 39.039 -0.542 RESID 83 (R): N 117.110 117.110 118.903 -1.793 RESID 83 (R): C 178.637 178.637 178.393 0.244 RESID 83 (R): CA 60.291 60.291 58.336 1.955 RESID 83 (R): CB 28.625 28.625 29.228 -0.603 RESID 84 (G): N 105.915 105.915 107.210 -1.295 RESID 84 (G): C 177.091 177.091 175.761 1.330 RESID 84 (G): CA 46.128 46.128 46.607 -0.479 RESID 85 (V): N 124.985 124.985 122.809 2.176 RESID 85 (V): C 176.387 176.387 178.396 -2.009 RESID 85 (V): CA 66.960 66.960 65.228 1.732 RESID 85 (V): CB 31.066 31.066 31.243 -0.177 RESID 86 (Q): N 116.522 116.522 119.081 -2.559 RESID 86 (Q): C 179.586 179.586 178.645 0.941 RESID 86 (Q): CA 59.505 59.505 58.913 0.592 RESID 86 (Q): CB 28.762 28.762 28.132 0.630 RESID 87 (L): N 121.211 121.211 118.248 2.963 RESID 87 (L): C 178.396 178.396 179.610 -1.214 RESID 87 (L): CA 57.847 57.847 57.139 0.708 RESID 87 (L): CB 41.924 41.924 41.167 0.757 RESID 87 (L): H 8.955 8.955 7.752 1.203 RESID 88 (T): N 108.251 108.251 113.080 -4.829 RESID 88 (T): C 180.013 180.013 176.801 3.212 RESID 88 (T): CA 65.112 65.112 65.759 -0.647 RESID 88 (T): CB 68.805 68.805 69.116 -0.311 RESID 88 (T): H 8.764 8.764 8.209 0.555 RESID 89 (Y): N 127.947 127.947 124.040 3.907 RESID 89 (Y): C 177.244 177.244 177.087 0.157 RESID 89 (Y): H 9.868 9.868 8.563 1.305 RESID 90 (E): N 121.163 121.163 118.129 3.034 RESID 90 (E): C 178.671 178.671 178.503 0.168 RESID 90 (E): H 8.515 8.515 8.145 0.370 RESID 91 (H): N 120.459 120.459 119.708 0.751 RESID 91 (H): C 177.605 177.605 177.623 -0.018 RESID 91 (H): CA 57.085 57.085 59.490 -2.405 RESID 91 (H): CB 34.128 34.128 29.910 4.218 RESID 91 (H): H 9.102 9.102 7.876 1.226 RESID 92 (T): N 115.463 115.463 116.111 -0.648 RESID 92 (T): C 176.189 176.189 176.419 -0.230 RESID 92 (T): CA 67.058 67.058 66.428 0.630 RESID 92 (T): CB 68.564 68.564 68.756 -0.192 RESID 92 (T): H 9.550 9.550 8.139 1.411 RESID 93 (M): N 117.153 117.153 120.728 -3.575 RESID 93 (M): C 176.972 176.972 178.508 -1.536 RESID 93 (M): CA 62.369 62.369 57.054 5.315 RESID 93 (M): CB 33.515 33.515 31.507 2.008 RESID 94 (L): N 117.981 117.981 118.800 -0.819 RESID 94 (L): CA 57.489 57.489 58.252 -0.763 RESID 94 (L): CB 41.432 41.432 41.121 0.311 RESID 94 (L): H 8.497 8.497 8.737 -0.240 RESID 95 (Q): C 178.331 178.331 176.541 1.790 RESID 95 (Q): CA 57.604 57.604 57.618 -0.014 RESID 95 (Q): CB 28.200 28.200 28.408 -0.208 RESID 96 (L): N 118.174 118.174 119.524 -1.350 RESID 96 (L): C 177.842 177.842 174.864 2.978 RESID 96 (L): CA 57.747 57.747 54.021 3.726 RESID 96 (L): CB 41.721 41.721 41.624 0.097 RESID 97 (Y): N 117.359 117.359 117.575 -0.216 RESID 97 (Y): CA 57.581 57.581 56.210 1.371 RESID 97 (Y): H 8.485 8.485 8.551 -0.066 RESID 98 (P): CA 63.847 63.847 62.567 1.280 RESID 99 (S): CA 58.145 58.145 57.178 0.967 RESID 99 (S): CB 64.506 64.506 63.892 0.614 RESID 101 (F): C 174.992 174.992 175.015 -0.023 RESID 102 (A): N 120.614 120.614 125.280 -4.666 RESID 102 (A): C 176.810 176.810 177.545 -0.735 RESID 102 (A): CA 54.355 54.355 53.483 0.872 RESID 102 (A): H 7.383 7.383 8.527 -1.144 RESID 103 (T): N 112.507 112.507 110.046 2.461 RESID 103 (T): C 175.666 175.666 172.701 2.965 RESID 103 (T): CA 59.838 59.838 60.945 -1.107 RESID 103 (T): CB 67.623 67.623 69.549 -1.926 RESID 103 (T): H 9.278 9.278 7.194 2.084 RESID 104 (C): N 122.754 122.754 120.079 2.675 RESID 104 (C): C 174.474 174.474 175.340 -0.866 RESID 104 (C): CA 64.988 64.988 58.258 6.730 RESID 104 (C): CB 42.988 42.988 29.112 13.876 RESID 104 (C): H 9.934 9.934 7.979 1.955 RESID 105 (D): N 121.350 121.350 122.542 -1.192 RESID 105 (D): CB 41.030 41.030 41.412 -0.382 RESID 105 (D): H 8.153 8.153 9.054 -0.901 RESID 115 (P): CA 61.148 61.148 63.205 -2.057 RESID 115 (P): CB 30.280 30.280 32.303 -2.022 RESID 116 (L): C 178.163 178.163 175.445 2.718 RESID 116 (L): CA 58.746 58.746 54.860 3.886 RESID 116 (L): CB 42.932 42.932 40.430 2.502 RESID 117 (D): N 116.302 116.302 120.201 -3.899 RESID 117 (D): C 177.528 177.528 175.999 1.529 RESID 117 (D): CB 41.252 41.252 41.945 -0.693 RESID 118 (K): N 118.983 118.983 124.988 -6.005 RESID 118 (K): H 7.538 7.538 8.370 -0.832 RESID 119 (W): C 177.867 177.867 175.892 1.975 RESID 120 (V): N 113.149 113.149 112.726 0.423 RESID 120 (V): CA 58.651 58.651 59.802 -1.151 RESID 120 (V): CB 31.821 31.821 32.575 -0.754 RESID 120 (V): H 8.936 8.936 7.581 1.355 RESID 121 (P): C 178.888 178.888 177.519 1.369 RESID 121 (P): CA 65.185 65.185 63.928 1.257 RESID 121 (P): CB 31.781 31.781 32.056 -0.275 RESID 122 (Q): N 116.304 116.304 119.022 -2.718 RESID 122 (Q): C 174.326 174.326 176.735 -2.409 RESID 122 (Q): CA 58.463 58.463 58.577 -0.114 RESID 122 (Q): H 9.809 9.809 8.745 1.064 RESID 123 (V): N 113.254 113.254 118.383 -5.129 RESID 123 (V): C 175.777 175.777 176.622 -0.845 RESID 123 (V): CA 61.689 61.689 63.837 -2.148 RESID 123 (V): CB 35.373 35.373 32.018 3.355 RESID 123 (V): H 8.219 8.219 7.687 0.532 RESID 124 (F): N 112.242 112.242 119.327 -7.085 RESID 124 (F): C 172.759 172.759 175.592 -2.833 RESID 124 (F): CB 39.318 39.318 40.022 -0.704 RESID 125 (V): N 115.233 115.233 117.780 -2.547 RESID 125 (V): C 177.034 177.034 174.782 2.252 RESID 125 (V): CA 61.950 61.950 62.141 -0.191 RESID 125 (V): CB 33.376 33.376 32.344 1.032 RESID 125 (V): H 7.799 7.799 7.916 -0.117 RESID 126 (A): N 130.709 130.709 128.657 2.052 RESID 126 (A): C 175.920 175.920 177.569 -1.649 RESID 126 (A): CA 54.493 54.493 52.703 1.790 RESID 126 (A): CB 17.215 17.215 19.402 -2.187 RESID 126 (A): H 9.014 9.014 9.054 -0.040 RESID 127 (S): N 112.716 112.716 116.822 -4.106 RESID 127 (S): CA 58.101 58.101 58.716 -0.615 RESID 127 (S): CB 64.539 64.539 63.821 0.718 RESID 127 (S): H 8.145 8.145 8.320 -0.175 RESID 128 (G): N 106.487 106.487 112.692 -6.205 RESID 128 (G): C 177.047 177.047 172.877 4.170 RESID 128 (G): CA 46.296 46.296 45.084 1.212 RESID 128 (G): H 8.595 8.595 8.662 -0.067 RESID 129 (D): C 177.916 177.916 174.702 3.214 RESID 129 (D): CB 43.975 43.975 42.716 1.259 RESID 130 (C): N 122.984 122.984 117.929 5.055 RESID 130 (C): C 173.312 173.312 174.004 -0.692 RESID 130 (C): CA 64.581 64.581 57.974 6.607 RESID 130 (C): CB 42.879 42.879 29.008 13.871 RESID 130 (C): H 9.948 9.948 9.004 0.944 RESID 131 (A): N 121.534 121.534 124.202 -2.668 RESID 131 (A): CA 52.640 52.640 52.966 -0.326 RESID 131 (A): CB 18.497 18.497 18.617 -0.120 RESID 131 (A): H 9.869 9.869 8.464 1.405 RESID 136 (D): C 172.916 172.916 175.974 -3.058 RESID 137 (F): N 117.677 117.677 116.394 1.283 RESID 137 (F): CA 57.310 57.310 58.525 -1.215 RESID 137 (F): CB 42.927 42.927 39.118 3.809 RESID 137 (F): H 8.959 8.959 8.946 0.013 RESID 138 (L): CB 43.547 43.547 43.016 0.531 RESID 139 (G): C 176.262 176.262 174.412 1.850 RESID 139 (G): CA 46.123 46.123 44.227 1.896 RESID 140 (L): N 124.207 124.207 116.884 7.323 RESID 140 (L): CB 40.503 40.503 40.655 -0.152 RESID 142 (M): CA 56.442 56.442 59.113 -2.671 RESID 143 (P): CA 63.254 63.254 66.435 -3.181 RESID 144 (Q): C 177.307 177.307 178.084 -0.777 RESID 145 (W): N 120.795 120.795 120.965 -0.170 RESID 145 (W): C 178.709 178.709 178.648 0.061 RESID 145 (W): CA 59.535 59.535 58.630 0.905 RESID 145 (W): CB 29.345 29.345 29.692 -0.347 RESID 145 (W): H 8.386 8.386 7.894 0.492 RESID 146 (L): N 118.336 118.336 122.054 -3.718 RESID 146 (L): C 177.115 177.115 179.135 -2.020 RESID 146 (L): CA 57.793 57.793 57.998 -0.205 RESID 146 (L): CB 41.616 41.616 41.065 0.551 RESID 146 (L): H 9.033 9.033 8.923 0.110 RESID 147 (L): N 123.772 123.772 118.737 5.035 RESID 147 (L): C 178.787 178.787 179.157 -0.370 RESID 147 (L): CA 58.052 58.052 57.949 0.103 RESID 147 (L): CB 41.047 41.047 40.551 0.496 RESID 147 (L): H 8.480 8.480 7.994 0.486 RESID 148 (G): N 104.457 104.457 108.243 -3.786 RESID 148 (G): C 174.667 174.667 176.215 -1.548 RESID 148 (G): CA 48.102 48.102 47.298 0.804 RESID 149 (I): N 121.815 121.815 123.192 -1.377 RESID 149 (I): C 177.725 177.725 177.194 0.531 RESID 149 (I): CA 65.997 65.997 63.224 2.773 RESID 149 (I): CB 38.262 38.262 37.897 0.365 RESID 150 (F): N 118.894 118.894 119.458 -0.564 RESID 150 (F): C 178.929 178.929 177.915 1.014 RESID 150 (F): CA 63.591 63.591 63.125 0.466 RESID 150 (F): CB 38.417 38.417 38.723 -0.306 RESID 151 (I): N 120.535 120.535 120.113 0.422 RESID 151 (I): C 177.347 177.347 177.528 -0.181 RESID 151 (I): CA 66.478 66.478 65.691 0.787 RESID 151 (I): CB 37.302 37.302 37.586 -0.284 RESID 152 (A): N 122.855 122.855 123.338 -0.483 RESID 152 (A): C 179.165 179.165 179.724 -0.559 RESID 152 (A): CA 56.272 56.272 55.454 0.818 RESID 152 (A): CB 17.993 17.993 17.951 0.042 RESID 153 (Y): N 116.156 116.156 119.158 -3.002 RESID 153 (Y): C 179.682 179.682 177.731 1.951 RESID 153 (Y): CA 64.391 64.391 60.768 3.623 RESID 153 (Y): CB 39.553 39.553 38.405 1.148 RESID 153 (Y): H 8.680 8.680 8.505 0.175 RESID 154 (L): N 122.327 122.327 122.120 0.207 RESID 154 (L): C 177.336 177.336 178.769 -1.433 RESID 154 (L): CA 57.905 57.905 58.418 -0.513 RESID 154 (L): CB 42.009 42.009 42.129 -0.120 RESID 155 (I): N 119.079 119.079 119.109 -0.030 RESID 155 (I): C 177.589 177.589 178.579 -0.990 RESID 155 (I): CA 65.996 65.996 65.046 0.950 RESID 155 (I): CB 38.179 38.179 36.645 1.534 RESID 156 (V): N 117.551 117.551 120.009 -2.458 RESID 156 (V): C 176.163 176.163 178.359 -2.196 RESID 156 (V): CA 67.664 67.664 66.633 1.031 RESID 156 (V): CB 31.694 31.694 30.819 0.875 RESID 157 (A): N 122.470 122.470 122.293 0.177 RESID 157 (A): C 179.076 179.076 179.717 -0.641 RESID 157 (A): CA 54.803 54.803 55.090 -0.287 RESID 157 (A): CB 16.120 16.120 17.857 -1.737 RESID 158 (V): N 116.045 116.045 118.446 -2.401 RESID 158 (V): C 177.491 177.491 177.841 -0.350 RESID 158 (V): CA 67.160 67.160 65.724 1.436 RESID 158 (V): CB 31.331 31.331 31.760 -0.429 RESID 159 (L): N 116.776 116.776 120.733 -3.957 RESID 159 (L): C 178.312 178.312 179.470 -1.158 RESID 159 (L): CA 57.443 57.443 58.001 -0.558 RESID 159 (L): CB 41.567 41.567 40.771 0.796 RESID 160 (V): N 118.890 118.890 119.859 -0.969 RESID 160 (V): C 177.508 177.508 177.618 -0.110 RESID 160 (V): CA 67.366 67.366 65.270 2.096 RESID 160 (V): CB 31.106 31.106 31.487 -0.381 RESID 161 (V): N 118.360 118.360 118.241 0.119 RESID 161 (V): C 176.607 176.607 175.889 0.718 RESID 161 (V): CA 67.614 67.614 64.463 3.151 RESID 161 (V): CB 31.646 31.646 32.648 -1.002 N HA C CA CB H RESID 12 (R): ----- ----- -0.500 -2.769 0.283 ----- RESID 13 (G): 2.168 ----- -0.856 -1.258 ----- ----- RESID 14 (A): -1.734 ----- -0.256 0.852 ----- 2.266 RESID 15 (W): -1.063 ----- 0.954 0.851 0.109 -0.095 RESID 16 (L): -2.681 ----- -0.271 -0.354 -0.203 0.540 RESID 17 (L): -1.484 ----- 0.351 -0.900 -0.280 ----- RESID 18 (M): 2.550 ----- 1.324 3.669 1.427 ----- RESID 19 (A): 1.097 ----- -1.101 0.370 -0.568 1.249 RESID 20 (F): -0.523 ----- -0.546 1.427 -0.400 ----- RESID 21 (T): -5.775 ----- -2.513 -0.419 0.688 ----- RESID 22 (A): -1.653 ----- -0.748 0.237 -0.528 ----- RESID 23 (L): 0.115 ----- -0.633 0.685 -0.541 0.986 RESID 24 (A): -2.700 ----- 1.286 0.507 -0.474 ----- RESID 25 (L): 2.132 ----- ----- 0.258 2.133 0.465 RESID 26 (E): 3.278 ----- 0.394 2.357 -2.470 ----- RESID 27 (L): -1.362 ----- ----- 0.223 -0.393 1.936 RESID 28 (T): 4.787 ----- -0.261 1.663 0.071 ----- RESID 29 (A): -1.602 ----- 0.281 0.823 -1.490 0.444 RESID 30 (L): 0.061 ----- 0.859 0.346 -0.105 0.507 RESID 31 (W): 5.601 ----- 1.081 -0.443 -1.087 1.731 RESID 32 (F): -1.511 ----- ----- 0.846 0.215 2.240 RESID 33 (Q): ----- ----- 0.372 -1.756 1.859 ----- RESID 34 (H): -0.643 ----- -2.337 0.423 1.779 2.324 RESID 35 (V): 0.158 ----- 0.625 -1.160 -0.350 ----- RESID 36 (M): -3.051 ----- -0.582 ----- ----- 0.907 RESID 37 (L): -9.298 ----- ----- ----- ----- -0.382 RESID 38 (L): ----- ----- 0.353 ----- ----- ----- RESID 39 (K): -0.056 ----- ----- 3.458 ----- 0.909 RESID 40 (P): ----- ----- ----- -2.373 ----- ----- RESID 42 (V): -0.354 ----- 2.683 4.193 -0.846 ----- RESID 43 (L): -6.739 ----- 0.018 -0.208 -0.965 ----- RESID 44 (C): -2.044 ----- 1.308 -1.217 4.289 -0.548 RESID 45 (I): -2.462 ----- 2.848 -2.291 -3.795 ----- RESID 46 (Y): 0.585 ----- 0.452 -2.455 -2.778 1.007 RESID 47 (E): 4.600 ----- 1.182 -1.002 -1.651 1.530 RESID 48 (R): -0.875 ----- 2.956 0.816 0.135 1.608 RESID 49 (V): 2.071 ----- -0.472 0.366 0.063 ----- RESID 50 (A): 0.318 ----- -0.503 0.532 -1.382 ----- RESID 51 (L): -3.719 ----- -0.843 -0.704 0.231 ----- RESID 52 (F): 4.283 ----- 1.110 0.463 -0.107 0.741 RESID 53 (G): 2.597 ----- -0.409 0.581 ----- 0.893 RESID 54 (V): 0.802 ----- -0.785 1.886 -0.690 0.155 RESID 55 (L): -1.984 ----- -0.614 0.803 0.668 -0.227 RESID 56 (G): -0.591 ----- -1.014 0.008 ----- ----- RESID 57 (A): -1.553 ----- -0.828 0.723 -0.558 ----- RESID 58 (A): -2.467 ----- 0.365 0.232 -0.307 0.398 RESID 59 (L): -3.474 ----- -0.708 -0.448 -1.753 ----- RESID 60 (I): -0.929 ----- 2.612 0.276 -0.400 ----- RESID 61 (G): 4.527 ----- 0.317 0.774 ----- 1.025 RESID 62 (A): -4.210 ----- -1.651 0.964 -0.932 0.792 RESID 63 (I): -3.325 ----- ----- 2.039 -0.468 ----- RESID 64 (A): 2.963 ----- ----- -1.163 2.728 ----- RESID 65 (P): ----- ----- ----- 2.183 ----- ----- RESID 66 (K): 2.368 ----- 2.303 -1.241 -3.021 ----- RESID 67 (T): ----- ----- ----- -1.723 1.475 ----- RESID 68 (P): ----- ----- 0.002 1.227 0.333 ----- RESID 69 (L): 4.256 ----- 2.511 1.122 2.035 0.756 RESID 70 (R): -1.648 ----- 0.330 1.661 0.035 0.481 RESID 71 (Y): 4.415 ----- ----- 2.639 ----- 0.445 RESID 72 (V): -4.832 ----- 0.705 0.950 -0.226 ----- RESID 73 (A): -0.982 ----- 0.418 0.846 1.240 1.319 RESID 74 (M): -1.339 ----- -0.979 2.410 2.054 -0.136 RESID 75 (V): -1.564 ----- -0.482 1.842 -0.025 -0.261 RESID 76 (I): -1.411 ----- 1.392 1.250 0.560 ----- RESID 77 (W): 4.768 ----- -0.335 -0.839 0.528 0.920 RESID 78 (L): -2.247 ----- 0.395 0.888 1.846 1.502 RESID 79 (Y): -2.283 ----- -0.822 0.490 ----- ----- RESID 80 (S): -0.270 ----- -0.824 1.652 1.599 ----- RESID 81 (A): -3.203 ----- -0.925 0.731 -0.380 ----- RESID 82 (F): -2.757 ----- -0.124 1.468 -0.542 ----- RESID 83 (R): -1.793 ----- 0.244 1.955 -0.603 ----- RESID 84 (G): -1.295 ----- 1.330 -0.479 ----- ----- RESID 85 (V): 2.176 ----- -2.009 1.732 -0.177 ----- RESID 86 (Q): -2.559 ----- 0.941 0.592 0.630 ----- RESID 87 (L): 2.963 ----- -1.214 0.708 0.757 1.203 RESID 88 (T): -4.829 ----- 3.212 -0.647 -0.311 0.555 RESID 89 (Y): 3.907 ----- 0.157 ----- ----- 1.305 RESID 90 (E): 3.034 ----- 0.168 ----- ----- 0.370 RESID 91 (H): 0.751 ----- -0.018 -2.405 4.218 1.226 RESID 92 (T): -0.648 ----- -0.230 0.630 -0.192 1.411 RESID 93 (M): -3.575 ----- -1.536 5.315 2.008 ----- RESID 94 (L): -0.819 ----- ----- -0.763 0.311 -0.240 RESID 95 (Q): ----- ----- 1.790 -0.014 -0.208 ----- RESID 96 (L): -1.350 ----- 2.978 3.726 0.097 ----- RESID 97 (Y): -0.216 ----- ----- 1.371 ----- -0.066 RESID 98 (P): ----- ----- ----- 1.280 ----- ----- RESID 99 (S): ----- ----- ----- 0.967 0.614 ----- RESID 101 (F): ----- ----- -0.023 ----- ----- ----- RESID 102 (A): -4.666 ----- -0.735 0.872 ----- -1.144 RESID 103 (T): 2.461 ----- 2.965 -1.107 -1.926 2.084 RESID 104 (C): 2.675 ----- -0.866 6.730 13.876 1.955 RESID 105 (D): -1.192 ----- ----- ----- -0.382 -0.901 RESID 115 (P): ----- ----- ----- -2.057 -2.022 ----- RESID 116 (L): ----- ----- 2.718 3.886 2.502 ----- RESID 117 (D): -3.899 ----- 1.529 ----- -0.693 ----- RESID 118 (K): -6.005 ----- ----- ----- ----- -0.832 RESID 119 (W): ----- ----- 1.975 ----- ----- ----- RESID 120 (V): 0.423 ----- ----- -1.151 -0.754 1.355 RESID 121 (P): ----- ----- 1.369 1.257 -0.275 ----- RESID 122 (Q): -2.718 ----- -2.409 -0.114 ----- 1.064 RESID 123 (V): -5.129 ----- -0.845 -2.148 3.355 0.532 RESID 124 (F): -7.085 ----- -2.833 ----- -0.704 ----- RESID 125 (V): -2.547 ----- 2.252 -0.191 1.032 -0.117 RESID 126 (A): 2.052 ----- -1.649 1.790 -2.187 -0.040 RESID 127 (S): -4.106 ----- ----- -0.615 0.718 -0.175 RESID 128 (G): -6.205 ----- 4.170 1.212 ----- -0.067 RESID 129 (D): ----- ----- 3.214 ----- 1.259 ----- RESID 130 (C): 5.055 ----- -0.692 6.607 13.871 0.944 RESID 131 (A): -2.668 ----- ----- -0.326 -0.120 1.405 RESID 136 (D): ----- ----- -3.058 ----- ----- ----- RESID 137 (F): 1.283 ----- ----- -1.215 3.809 0.013 RESID 138 (L): ----- ----- ----- ----- 0.531 ----- RESID 139 (G): ----- ----- 1.850 1.896 ----- ----- RESID 140 (L): 7.323 ----- ----- ----- -0.152 ----- RESID 142 (M): ----- ----- ----- -2.671 ----- ----- RESID 143 (P): ----- ----- ----- -3.181 ----- ----- RESID 144 (Q): ----- ----- -0.777 ----- ----- ----- RESID 145 (W): -0.170 ----- 0.061 0.905 -0.347 0.492 RESID 146 (L): -3.718 ----- -2.020 -0.205 0.551 0.110 RESID 147 (L): 5.035 ----- -0.370 0.103 0.496 0.486 RESID 148 (G): -3.786 ----- -1.548 0.804 ----- ----- RESID 149 (I): -1.377 ----- 0.531 2.773 0.365 ----- RESID 150 (F): -0.564 ----- 1.014 0.466 -0.306 ----- RESID 151 (I): 0.422 ----- -0.181 0.787 -0.284 ----- RESID 152 (A): -0.483 ----- -0.559 0.818 0.042 ----- RESID 153 (Y): -3.002 ----- 1.951 3.623 1.148 0.175 RESID 154 (L): 0.207 ----- -1.433 -0.513 -0.120 ----- RESID 155 (I): -0.030 ----- -0.990 0.950 1.534 ----- RESID 156 (V): -2.458 ----- -2.196 1.031 0.875 ----- RESID 157 (A): 0.177 ----- -0.641 -0.287 -1.737 ----- RESID 158 (V): -2.401 ----- -0.350 1.436 -0.429 ----- RESID 159 (L): -3.957 ----- -1.158 -0.558 0.796 ----- RESID 160 (V): -0.969 ----- -0.110 2.096 -0.381 ----- RESID 161 (V): 0.119 ----- 0.718 3.151 -1.002 ----- DATA CS_STAT_INFO N RMS: 3.097 ppm Count: 113 Average Difference: 0.686 +/- 3.034 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.456 ppm Count: 108 Average Difference: -0.144 +/- 1.455 ppm DATA CS_STAT_INFO CA RMS: 1.835 ppm Count: 118 Average Difference: -0.603 +/- 1.741 ppm DATA CS_STAT_INFO CB RMS: 2.366 ppm Count: 104 Average Difference: -0.373 +/- 2.348 ppm DATA CS_STAT_INFO HN RMS: 1.064 ppm Count: 62 Average Difference: -0.694 +/- 0.812 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 11 (G): N 108.456 108.456 105.390 3.066 RESID 11 (G): H 8.433 8.433 7.222 1.211 RESID 12 (R): C 178.053 178.053 178.738 -0.685 RESID 12 (R): CA 57.504 57.504 59.394 -1.890 RESID 12 (R): CB 30.522 30.522 30.149 0.373 RESID 13 (G): N 108.265 108.265 108.415 -0.150 RESID 13 (G): C 175.091 175.091 175.896 -0.805 RESID 13 (G): CA 45.326 45.326 47.293 -1.967 RESID 14 (A): N 123.181 123.181 123.716 -0.535 RESID 14 (A): C 179.173 179.173 179.871 -0.698 RESID 14 (A): CA 55.061 55.061 54.906 0.155 RESID 14 (A): H 9.285 9.285 7.923 1.362 RESID 15 (W): N 116.733 116.733 119.265 -2.532 RESID 15 (W): C 179.425 179.425 178.825 0.600 RESID 15 (W): CA 58.960 58.960 59.713 -0.753 RESID 15 (W): CB 29.529 29.529 30.024 -0.495 RESID 15 (W): H 7.091 7.091 8.184 -1.093 RESID 16 (L): N 118.671 118.671 120.179 -1.508 RESID 16 (L): C 178.461 178.461 179.236 -0.775 RESID 16 (L): CA 58.246 58.246 58.845 -0.599 RESID 16 (L): CB 41.369 41.369 41.584 -0.214 RESID 16 (L): H 9.180 9.180 9.103 0.077 RESID 17 (L): N 118.515 118.515 121.437 -2.922 RESID 17 (L): C 178.787 178.787 178.961 -0.174 RESID 17 (L): CA 57.832 57.832 58.777 -0.945 RESID 17 (L): CB 41.395 41.395 41.345 0.050 RESID 18 (M): N 120.633 120.633 118.729 1.904 RESID 18 (M): C 180.469 180.469 179.012 1.457 RESID 18 (M): CA 60.277 60.277 56.595 3.682 RESID 18 (M): CB 31.789 31.789 30.983 0.806 RESID 19 (A): N 123.958 123.958 122.421 1.537 RESID 19 (A): C 178.210 178.210 179.311 -1.101 RESID 19 (A): CA 55.468 55.468 55.160 0.308 RESID 19 (A): CB 17.865 17.865 18.501 -0.636 RESID 19 (A): H 9.398 9.398 8.803 0.595 RESID 20 (F): N 118.424 118.424 119.723 -1.299 RESID 20 (F): C 176.674 176.674 176.861 -0.187 RESID 20 (F): CA 62.546 62.546 61.766 0.780 RESID 20 (F): CB 38.697 38.697 39.291 -0.594 RESID 21 (T): N 109.220 109.220 115.887 -6.667 RESID 21 (T): C 174.203 174.203 176.882 -2.679 RESID 21 (T): CA 66.052 66.052 66.710 -0.658 RESID 21 (T): CB 68.956 68.956 67.771 1.185 RESID 22 (A): N 123.662 123.662 124.499 -0.837 RESID 22 (A): C 179.488 179.488 179.569 -0.081 RESID 22 (A): CA 54.847 54.847 54.523 0.324 RESID 22 (A): CB 17.801 17.801 17.785 0.016 RESID 23 (L): N 118.917 118.917 120.094 -1.177 RESID 23 (L): C 178.028 178.028 179.032 -1.004 RESID 23 (L): CA 57.713 57.713 57.334 0.379 RESID 23 (L): CB 41.506 41.506 40.592 0.914 RESID 23 (L): H 8.581 8.581 7.872 0.709 RESID 24 (A): N 119.931 119.931 121.784 -1.853 RESID 24 (A): C 180.617 180.617 179.522 1.095 RESID 24 (A): CA 55.350 55.350 54.757 0.593 RESID 24 (A): CB 17.583 17.583 18.188 -0.605 RESID 25 (L): N 119.691 119.691 119.840 -0.149 RESID 25 (L): CA 58.078 58.078 57.723 0.355 RESID 25 (L): CB 43.597 43.597 41.408 2.189 RESID 25 (L): H 9.179 9.179 8.473 0.706 RESID 26 (E): N 119.651 119.651 117.589 2.062 RESID 26 (E): C 179.334 179.334 179.331 0.003 RESID 26 (E): CA 59.584 59.584 58.535 1.049 RESID 26 (E): CB 27.202 27.202 29.288 -2.086 RESID 27 (L): N 119.661 119.661 122.591 -2.930 RESID 27 (L): CA 57.887 57.887 57.654 0.233 RESID 27 (L): CB 41.591 41.591 41.251 0.341 RESID 27 (L): H 9.410 9.410 7.624 1.786 RESID 28 (T): N 118.484 118.484 114.679 3.805 RESID 28 (T): C 175.898 175.898 176.654 -0.756 RESID 28 (T): CA 67.459 67.459 66.074 1.385 RESID 28 (T): CB 67.948 67.948 68.344 -0.396 RESID 29 (A): N 122.643 122.643 125.007 -2.364 RESID 29 (A): C 179.717 179.717 178.893 0.824 RESID 29 (A): CA 55.919 55.919 54.780 1.139 RESID 29 (A): CB 16.837 16.837 18.390 -1.553 RESID 29 (A): H 8.302 8.302 7.583 0.719 RESID 30 (L): N 117.408 117.408 117.246 0.162 RESID 30 (L): C 178.143 178.143 177.464 0.679 RESID 30 (L): CA 57.384 57.384 56.944 0.440 RESID 30 (L): CB 41.679 41.679 41.807 -0.128 RESID 30 (L): H 8.412 8.412 7.857 0.555 RESID 31 (W): N 125.692 125.692 118.887 6.805 RESID 31 (W): C 179.053 179.053 175.684 3.369 RESID 31 (W): CA 59.005 59.005 59.050 -0.045 RESID 31 (W): CB 28.142 28.142 29.777 -1.635 RESID 31 (W): H 9.157 9.157 7.462 1.695 RESID 32 (F): N 119.195 119.195 113.794 5.401 RESID 32 (F): CA 61.557 61.557 58.101 3.456 RESID 32 (F): CB 38.384 38.384 36.710 1.674 RESID 32 (F): H 9.374 9.374 6.732 2.642 RESID 33 (Q): C 177.477 177.477 175.566 1.911 RESID 33 (Q): CA 56.613 56.613 58.238 -1.625 RESID 33 (Q): CB 29.433 29.433 26.493 2.940 RESID 34 (H): N 115.948 115.948 118.527 -2.579 RESID 34 (H): C 175.548 175.548 177.885 -2.337 RESID 34 (H): CA 58.733 58.733 57.452 1.281 RESID 34 (H): CB 32.084 32.084 29.706 2.378 RESID 34 (H): H 9.621 9.621 8.383 1.238 RESID 35 (V): N 116.902 116.902 121.605 -4.703 RESID 35 (V): C 177.853 177.853 176.738 1.115 RESID 35 (V): CA 64.075 64.075 65.350 -1.275 RESID 35 (V): CB 30.626 30.626 31.701 -1.075 RESID 36 (M): N 114.145 114.145 117.973 -3.828 RESID 36 (M): C 175.905 175.905 176.382 -0.477 RESID 36 (M): H 7.605 7.605 7.726 -0.121 RESID 37 (L): N 111.740 111.740 121.194 -9.454 RESID 37 (L): H 7.121 7.121 7.350 -0.229 RESID 38 (L): C 176.457 176.457 174.865 1.592 RESID 39 (K): N 121.418 121.418 120.690 0.728 RESID 39 (K): CA 57.471 57.471 52.976 4.495 RESID 39 (K): H 9.359 9.359 8.187 1.172 RESID 40 (P): CA 60.451 60.451 62.419 -1.968 RESID 42 (V): N 118.166 118.166 124.232 -6.066 RESID 42 (V): C 179.261 179.261 175.599 3.662 RESID 42 (V): CA 67.223 67.223 60.535 6.688 RESID 42 (V): CB 30.941 30.941 34.106 -3.166 RESID 43 (L): N 115.946 115.946 122.700 -6.754 RESID 43 (L): C 178.293 178.293 178.087 0.206 RESID 43 (L): CA 57.129 57.129 56.798 0.331 RESID 43 (L): CB 41.030 41.030 41.249 -0.219 RESID 44 (C): N 115.006 115.006 117.379 -2.373 RESID 44 (C): C 177.484 177.484 176.542 0.942 RESID 44 (C): CA 59.760 59.760 63.038 -3.278 RESID 44 (C): CB 30.651 30.651 26.830 3.821 RESID 44 (C): H 7.683 7.683 8.490 -0.807 RESID 45 (I): N 119.384 119.384 119.589 -0.205 RESID 45 (I): C 179.575 179.575 175.178 4.397 RESID 45 (I): CA 62.068 62.068 62.786 -0.718 RESID 45 (I): CB 33.583 33.583 37.539 -3.956 RESID 46 (Y): N 120.126 120.126 118.826 1.300 RESID 46 (Y): C 178.397 178.397 176.406 1.991 RESID 46 (Y): CA 59.129 59.129 59.963 -0.834 RESID 46 (Y): CB 35.347 35.347 39.554 -4.207 RESID 46 (Y): H 8.958 8.958 7.853 1.105 RESID 47 (E): N 121.779 121.779 117.984 3.795 RESID 47 (E): C 179.907 179.907 178.326 1.581 RESID 47 (E): CA 57.985 57.985 58.194 -0.209 RESID 47 (E): CB 27.290 27.290 30.446 -3.156 RESID 47 (E): H 9.681 9.681 8.474 1.207 RESID 48 (R): N 119.188 119.188 120.295 -1.107 RESID 48 (R): C 181.638 181.638 177.975 3.663 RESID 48 (R): CA 60.299 60.299 58.844 1.455 RESID 48 (R): CB 30.167 30.167 28.810 1.357 RESID 48 (R): H 9.213 9.213 7.585 1.628 RESID 49 (V): N 121.326 121.326 119.838 1.488 RESID 49 (V): C 177.326 177.326 178.113 -0.787 RESID 49 (V): CA 66.624 66.624 66.240 0.384 RESID 49 (V): CB 31.280 31.280 31.015 0.265 RESID 50 (A): N 122.955 122.955 122.037 0.918 RESID 50 (A): C 179.594 179.594 179.680 -0.086 RESID 50 (A): CA 55.902 55.902 55.281 0.621 RESID 50 (A): CB 16.623 16.623 18.755 -2.132 RESID 51 (L): N 115.737 115.737 118.174 -2.437 RESID 51 (L): C 177.990 177.990 178.468 -0.478 RESID 51 (L): CA 57.285 57.285 57.947 -0.661 RESID 51 (L): CB 41.369 41.369 40.597 0.771 RESID 52 (F): N 122.707 122.707 119.030 3.677 RESID 52 (F): C 179.142 179.142 178.273 0.869 RESID 52 (F): CA 62.518 62.518 60.581 1.937 RESID 52 (F): CB 38.538 38.538 38.716 -0.178 RESID 52 (F): H 8.863 8.863 8.143 0.720 RESID 53 (G): N 110.801 110.801 108.504 2.297 RESID 53 (G): C 175.378 175.378 176.720 -1.342 RESID 53 (G): CA 48.024 48.024 47.260 0.764 RESID 53 (G): H 9.027 9.027 8.251 0.776 RESID 54 (V): N 121.926 121.926 122.906 -0.980 RESID 54 (V): C 177.035 177.035 177.432 -0.397 RESID 54 (V): CA 67.448 67.448 65.586 1.862 RESID 54 (V): CB 31.246 31.246 31.822 -0.576 RESID 54 (V): H 7.948 7.948 8.209 -0.261 RESID 55 (L): N 119.894 119.894 122.643 -2.749 RESID 55 (L): C 178.175 178.175 178.758 -0.583 RESID 55 (L): CA 58.490 58.490 57.914 0.576 RESID 55 (L): CB 42.145 42.145 40.803 1.342 RESID 55 (L): H 8.646 8.646 8.579 0.067 RESID 56 (G): N 106.262 106.262 106.457 -0.195 RESID 56 (G): C 174.618 174.618 175.462 -0.844 RESID 56 (G): CA 47.533 47.533 47.442 0.091 RESID 57 (A): N 123.002 123.002 124.337 -1.335 RESID 57 (A): C 178.688 178.688 179.231 -0.543 RESID 57 (A): CA 55.548 55.548 54.550 0.998 RESID 57 (A): CB 18.065 18.065 18.276 -0.211 RESID 58 (A): N 118.866 118.866 121.221 -2.355 RESID 58 (A): C 179.348 179.348 179.423 -0.075 RESID 58 (A): CA 54.763 54.763 54.106 0.657 RESID 58 (A): CB 17.898 17.898 17.594 0.304 RESID 58 (A): H 8.674 8.674 8.122 0.552 RESID 59 (L): N 115.384 115.384 119.198 -3.814 RESID 59 (L): C 177.654 177.654 178.895 -1.241 RESID 59 (L): CA 57.387 57.387 57.984 -0.598 RESID 59 (L): CB 41.209 41.209 42.175 -0.966 RESID 60 (I): N 116.140 116.140 117.927 -1.787 RESID 60 (I): C 180.024 180.024 178.297 1.727 RESID 60 (I): CA 64.263 64.263 65.193 -0.930 RESID 60 (I): CB 37.240 37.240 37.743 -0.503 RESID 61 (G): N 110.127 110.127 106.852 3.275 RESID 61 (G): C 173.716 173.716 174.819 -1.103 RESID 61 (G): CA 45.617 45.617 46.444 -0.827 RESID 61 (G): H 9.046 9.046 8.184 0.862 RESID 62 (A): N 118.949 118.949 121.202 -2.253 RESID 62 (A): C 176.192 176.192 178.146 -1.954 RESID 62 (A): CA 53.268 53.268 52.800 0.468 RESID 62 (A): CB 19.138 19.138 19.680 -0.542 RESID 62 (A): H 8.066 8.066 7.742 0.324 RESID 63 (I): N 116.800 116.800 118.788 -1.988 RESID 63 (I): CA 66.739 66.739 62.152 4.587 RESID 63 (I): CB 37.947 37.947 39.133 -1.186 RESID 64 (A): N 123.957 123.957 121.835 2.122 RESID 64 (A): CA 52.934 52.934 49.787 3.147 RESID 64 (A): CB 19.428 19.428 18.950 0.478 RESID 65 (P): CA 65.350 65.350 62.370 2.980 RESID 66 (K): N 116.618 116.618 115.486 1.132 RESID 66 (K): C 177.500 177.500 174.977 2.523 RESID 66 (K): CA 56.547 56.547 56.207 0.340 RESID 66 (K): CB 30.522 30.522 31.042 -0.520 RESID 67 (T): CA 60.452 60.452 62.738 -2.286 RESID 67 (T): CB 69.948 69.948 67.477 2.471 RESID 68 (P): C 177.070 177.070 177.451 -0.381 RESID 68 (P): CA 63.315 63.315 61.571 1.744 RESID 68 (P): CB 32.458 32.458 32.602 -0.144 RESID 69 (L): N 121.517 121.517 115.452 6.065 RESID 69 (L): C 179.448 179.448 177.477 1.971 RESID 69 (L): CA 57.389 57.389 56.785 0.604 RESID 69 (L): CB 42.737 42.737 41.130 1.607 RESID 69 (L): H 8.882 8.882 8.142 0.740 RESID 70 (R): N 114.028 114.028 119.626 -5.598 RESID 70 (R): C 177.925 177.925 177.963 -0.038 RESID 70 (R): CA 58.429 58.429 57.365 1.064 RESID 70 (R): CB 29.391 29.391 29.776 -0.385 RESID 70 (R): H 8.202 8.202 7.688 0.514 RESID 71 (Y): N 121.740 121.740 117.515 4.225 RESID 71 (Y): CA 57.374 57.374 57.251 0.123 RESID 71 (Y): H 8.136 8.136 8.155 -0.019 RESID 72 (V): N 118.416 118.416 122.183 -3.767 RESID 72 (V): C 177.702 177.702 177.312 0.390 RESID 72 (V): CA 66.098 66.098 65.220 0.878 RESID 72 (V): CB 31.343 31.343 31.467 -0.124 RESID 73 (A): N 120.283 120.283 121.521 -1.238 RESID 73 (A): C 179.763 179.763 179.608 0.155 RESID 73 (A): CA 55.785 55.785 55.183 0.602 RESID 73 (A): CB 19.265 19.265 18.481 0.784 RESID 73 (A): H 9.015 9.015 7.889 1.126 RESID 74 (M): N 115.547 115.547 118.128 -2.581 RESID 74 (M): C 177.223 177.223 178.662 -1.439 RESID 74 (M): CA 61.023 61.023 59.920 1.103 RESID 74 (M): CB 33.777 33.777 32.128 1.649 RESID 74 (M): H 8.163 8.163 8.483 -0.320 RESID 75 (V): N 118.690 118.690 117.146 1.544 RESID 75 (V): C 177.166 177.166 177.746 -0.580 RESID 75 (V): CA 67.581 67.581 65.899 1.682 RESID 75 (V): CB 31.408 31.408 30.473 0.935 RESID 75 (V): H 7.554 7.554 7.829 -0.275 RESID 76 (I): N 118.959 118.959 120.230 -1.271 RESID 76 (I): C 178.680 178.680 177.543 1.137 RESID 76 (I): CA 65.839 65.839 64.866 0.973 RESID 76 (I): CB 38.414 38.414 38.026 0.388 RESID 77 (W): N 125.440 125.440 120.887 4.553 RESID 77 (W): C 177.153 177.153 178.824 -1.671 RESID 77 (W): CA 58.779 58.779 60.037 -1.258 RESID 77 (W): CB 30.494 30.494 29.365 1.129 RESID 77 (W): H 9.515 9.515 8.419 1.096 RESID 78 (L): N 118.968 118.968 122.348 -3.380 RESID 78 (L): C 178.381 178.381 178.817 -0.436 RESID 78 (L): CA 58.041 58.041 58.104 -0.063 RESID 78 (L): CB 43.807 43.807 40.815 2.992 RESID 78 (L): H 9.367 9.367 8.667 0.700 RESID 79 (Y): N 118.181 118.181 119.982 -1.801 RESID 79 (Y): C 176.777 176.777 177.574 -0.797 RESID 79 (Y): CA 62.849 62.849 61.484 1.365 RESID 80 (S): N 114.286 114.286 115.258 -0.972 RESID 80 (S): C 175.943 175.943 176.553 -0.610 RESID 80 (S): CA 63.515 63.515 61.138 2.377 RESID 80 (S): CB 63.941 63.941 62.969 0.972 RESID 81 (A): N 121.070 121.070 123.260 -2.190 RESID 81 (A): C 178.208 178.208 179.191 -0.983 RESID 81 (A): CA 55.224 55.224 54.481 0.743 RESID 81 (A): CB 17.897 17.897 18.750 -0.853 RESID 82 (F): N 117.560 117.560 120.456 -2.896 RESID 82 (F): C 176.975 176.975 177.226 -0.251 RESID 82 (F): CA 62.132 62.132 60.220 1.912 RESID 82 (F): CB 38.497 38.497 39.187 -0.690 RESID 83 (R): N 117.110 117.110 118.360 -1.250 RESID 83 (R): C 178.637 178.637 178.387 0.250 RESID 83 (R): CA 60.291 60.291 58.552 1.739 RESID 83 (R): CB 28.625 28.625 29.539 -0.914 RESID 84 (G): N 105.915 105.915 106.484 -0.569 RESID 84 (G): C 177.091 177.091 175.229 1.862 RESID 84 (G): CA 46.128 46.128 46.268 -0.140 RESID 85 (V): N 124.985 124.985 120.541 4.444 RESID 85 (V): C 176.387 176.387 178.003 -1.616 RESID 85 (V): CA 66.960 66.960 65.893 1.067 RESID 85 (V): CB 31.066 31.066 30.941 0.125 RESID 86 (Q): N 116.522 116.522 118.988 -2.466 RESID 86 (Q): C 179.586 179.586 178.820 0.766 RESID 86 (Q): CA 59.505 59.505 58.527 0.978 RESID 86 (Q): CB 28.762 28.762 27.717 1.045 RESID 87 (L): N 121.211 121.211 119.046 2.165 RESID 87 (L): C 178.396 178.396 179.291 -0.895 RESID 87 (L): CA 57.847 57.847 57.390 0.457 RESID 87 (L): CB 41.924 41.924 41.213 0.711 RESID 87 (L): H 8.955 8.955 7.556 1.399 RESID 88 (T): N 108.251 108.251 114.280 -6.029 RESID 88 (T): C 180.013 180.013 176.558 3.455 RESID 88 (T): CA 65.112 65.112 65.123 -0.011 RESID 88 (T): CB 68.805 68.805 69.316 -0.511 RESID 88 (T): H 8.764 8.764 8.207 0.557 RESID 89 (Y): N 127.947 127.947 123.474 4.473 RESID 89 (Y): C 177.244 177.244 177.501 -0.257 RESID 89 (Y): H 9.868 9.868 8.659 1.209 RESID 90 (E): N 121.163 121.163 116.754 4.409 RESID 90 (E): C 178.671 178.671 178.720 -0.049 RESID 90 (E): H 8.515 8.515 7.997 0.518 RESID 91 (H): N 120.459 120.459 119.453 1.006 RESID 91 (H): C 177.605 177.605 177.003 0.602 RESID 91 (H): CA 57.085 57.085 58.219 -1.134 RESID 91 (H): CB 34.128 34.128 30.129 3.999 RESID 91 (H): H 9.102 9.102 7.791 1.311 RESID 92 (T): N 115.463 115.463 113.662 1.801 RESID 92 (T): C 176.189 176.189 175.646 0.543 RESID 92 (T): CA 67.058 67.058 64.871 2.187 RESID 92 (T): CB 68.564 68.564 68.614 -0.050 RESID 92 (T): H 9.550 9.550 8.208 1.342 RESID 93 (M): N 117.153 117.153 119.648 -2.495 RESID 93 (M): C 176.972 176.972 178.128 -1.156 RESID 93 (M): CA 62.369 62.369 57.081 5.288 RESID 93 (M): CB 33.515 33.515 32.125 1.390 RESID 94 (L): N 117.981 117.981 121.248 -3.267 RESID 94 (L): CA 57.489 57.489 58.861 -1.373 RESID 94 (L): CB 41.432 41.432 41.522 -0.090 RESID 94 (L): H 8.497 8.497 8.481 0.016 RESID 95 (Q): C 178.331 178.331 176.579 1.752 RESID 95 (Q): CA 57.604 57.604 57.529 0.075 RESID 95 (Q): CB 28.200 28.200 27.599 0.601 RESID 96 (L): N 118.174 118.174 118.518 -0.344 RESID 96 (L): C 177.842 177.842 174.621 3.221 RESID 96 (L): CA 57.747 57.747 54.446 3.301 RESID 96 (L): CB 41.721 41.721 44.107 -2.386 RESID 97 (Y): N 117.359 117.359 116.657 0.702 RESID 97 (Y): CA 57.581 57.581 55.137 2.444 RESID 97 (Y): H 8.485 8.485 7.910 0.575 RESID 98 (P): CA 63.847 63.847 63.393 0.454 RESID 99 (S): CA 58.145 58.145 58.530 -0.385 RESID 99 (S): CB 64.506 64.506 62.615 1.891 RESID 101 (F): C 174.992 174.992 176.048 -1.056 RESID 102 (A): N 120.614 120.614 128.127 -7.513 RESID 102 (A): C 176.810 176.810 176.784 0.026 RESID 102 (A): CA 54.355 54.355 52.972 1.383 RESID 102 (A): H 7.383 7.383 8.460 -1.077 RESID 103 (T): N 112.507 112.507 112.176 0.331 RESID 103 (T): C 175.666 175.666 173.543 2.123 RESID 103 (T): CA 59.838 59.838 60.754 -0.916 RESID 103 (T): CB 67.623 67.623 71.466 -3.843 RESID 103 (T): H 9.278 9.278 7.463 1.815 RESID 104 (C): N 122.754 122.754 120.376 2.378 RESID 104 (C): C 174.474 174.474 173.630 0.844 RESID 104 (C): CA 64.988 64.988 57.418 7.570 RESID 104 (C): CB 42.988 42.988 29.365 13.623 RESID 104 (C): H 9.934 9.934 8.415 1.519 RESID 105 (D): N 121.350 121.350 124.599 -3.249 RESID 105 (D): CB 41.030 41.030 43.670 -2.640 RESID 105 (D): H 8.153 8.153 8.376 -0.223 RESID 115 (P): CA 61.148 61.148 62.776 -1.628 RESID 115 (P): CB 30.280 30.280 32.615 -2.335 RESID 116 (L): C 178.163 178.163 176.260 1.903 RESID 116 (L): CA 58.746 58.746 55.164 3.582 RESID 116 (L): CB 42.932 42.932 42.466 0.466 RESID 117 (D): N 116.302 116.302 117.234 -0.932 RESID 117 (D): C 177.528 177.528 175.679 1.849 RESID 117 (D): CB 41.252 41.252 40.879 0.373 RESID 118 (K): N 118.983 118.983 120.855 -1.872 RESID 118 (K): H 7.538 7.538 8.441 -0.903 RESID 119 (W): C 177.867 177.867 176.609 1.258 RESID 120 (V): N 113.149 113.149 111.057 2.092 RESID 120 (V): CA 58.651 58.651 58.812 -0.161 RESID 120 (V): CB 31.821 31.821 32.391 -0.570 RESID 120 (V): H 8.936 8.936 7.614 1.322 RESID 121 (P): C 178.888 178.888 177.704 1.184 RESID 121 (P): CA 65.185 65.185 64.428 0.757 RESID 121 (P): CB 31.781 31.781 31.829 -0.048 RESID 122 (Q): N 116.304 116.304 117.613 -1.309 RESID 122 (Q): C 174.326 174.326 177.205 -2.879 RESID 122 (Q): CA 58.463 58.463 58.121 0.342 RESID 122 (Q): H 9.809 9.809 8.633 1.176 RESID 123 (V): N 113.254 113.254 118.473 -5.219 RESID 123 (V): C 175.777 175.777 177.270 -1.493 RESID 123 (V): CA 61.689 61.689 65.296 -3.607 RESID 123 (V): CB 35.373 35.373 31.933 3.440 RESID 123 (V): H 8.219 8.219 7.765 0.454 RESID 124 (F): N 112.242 112.242 120.287 -8.045 RESID 124 (F): C 172.759 172.759 174.627 -1.868 RESID 124 (F): CB 39.318 39.318 39.638 -0.320 RESID 125 (V): N 115.233 115.233 122.072 -6.839 RESID 125 (V): C 177.034 177.034 173.899 3.135 RESID 125 (V): CA 61.950 61.950 60.827 1.123 RESID 125 (V): CB 33.376 33.376 34.822 -1.446 RESID 125 (V): H 7.799 7.799 7.627 0.172 RESID 126 (A): N 130.709 130.709 127.393 3.316 RESID 126 (A): C 175.920 175.920 176.760 -0.840 RESID 126 (A): CA 54.493 54.493 52.594 1.899 RESID 126 (A): CB 17.215 17.215 20.041 -2.826 RESID 126 (A): H 9.014 9.014 8.574 0.440 RESID 127 (S): N 112.716 112.716 115.166 -2.450 RESID 127 (S): CA 58.101 58.101 60.178 -2.077 RESID 127 (S): CB 64.539 64.539 61.818 2.721 RESID 127 (S): H 8.145 8.145 8.363 -0.218 RESID 128 (G): N 106.487 106.487 111.863 -5.376 RESID 128 (G): C 177.047 177.047 173.222 3.825 RESID 128 (G): CA 46.296 46.296 45.388 0.908 RESID 128 (G): H 8.595 8.595 8.298 0.297 RESID 129 (D): C 177.916 177.916 175.283 2.633 RESID 129 (D): CB 43.975 43.975 40.699 3.276 RESID 130 (C): N 122.984 122.984 120.924 2.060 RESID 130 (C): C 173.312 173.312 175.288 -1.976 RESID 130 (C): CA 64.581 64.581 58.471 6.110 RESID 130 (C): CB 42.879 42.879 28.515 14.364 RESID 130 (C): H 9.948 9.948 8.336 1.612 RESID 131 (A): N 121.534 121.534 124.650 -3.116 RESID 131 (A): CA 52.640 52.640 51.772 0.868 RESID 131 (A): CB 18.497 18.497 20.056 -1.559 RESID 131 (A): H 9.869 9.869 8.148 1.721 RESID 136 (D): C 172.916 172.916 176.332 -3.416 RESID 137 (F): N 117.677 117.677 121.168 -3.491 RESID 137 (F): CA 57.310 57.310 58.683 -1.373 RESID 137 (F): CB 42.927 42.927 38.946 3.981 RESID 137 (F): H 8.959 8.959 8.570 0.389 RESID 138 (L): CB 43.547 43.547 41.774 1.773 RESID 139 (G): C 176.262 176.262 175.083 1.179 RESID 139 (G): CA 46.123 46.123 44.980 1.143 RESID 140 (L): N 124.207 124.207 125.046 -0.839 RESID 140 (L): CB 40.503 40.503 42.046 -1.543 RESID 142 (M): CA 56.442 56.442 58.651 -2.209 RESID 143 (P): CA 63.254 63.254 65.852 -2.598 RESID 144 (Q): C 177.307 177.307 178.484 -1.177 RESID 145 (W): N 120.795 120.795 121.089 -0.294 RESID 145 (W): C 178.709 178.709 179.054 -0.345 RESID 145 (W): CA 59.535 59.535 59.607 -0.072 RESID 145 (W): CB 29.345 29.345 29.019 0.326 RESID 145 (W): H 8.386 8.386 7.785 0.601 RESID 146 (L): N 118.336 118.336 121.086 -2.750 RESID 146 (L): C 177.115 177.115 179.112 -1.997 RESID 146 (L): CA 57.793 57.793 58.017 -0.224 RESID 146 (L): CB 41.616 41.616 41.143 0.473 RESID 146 (L): H 9.033 9.033 8.209 0.824 RESID 147 (L): N 123.772 123.772 119.200 4.572 RESID 147 (L): C 178.787 178.787 178.430 0.357 RESID 147 (L): CA 58.052 58.052 58.031 0.021 RESID 147 (L): CB 41.047 41.047 41.564 -0.517 RESID 147 (L): H 8.480 8.480 8.224 0.256 RESID 148 (G): N 104.457 104.457 108.060 -3.603 RESID 148 (G): C 174.667 174.667 176.423 -1.756 RESID 148 (G): CA 48.102 48.102 47.392 0.710 RESID 149 (I): N 121.815 121.815 121.986 -0.171 RESID 149 (I): C 177.725 177.725 176.664 1.061 RESID 149 (I): CA 65.997 65.997 63.916 2.081 RESID 149 (I): CB 38.262 38.262 37.558 0.704 RESID 150 (F): N 118.894 118.894 120.384 -1.490 RESID 150 (F): C 178.929 178.929 177.779 1.150 RESID 150 (F): CA 63.591 63.591 61.793 1.798 RESID 150 (F): CB 38.417 38.417 38.534 -0.117 RESID 151 (I): N 120.535 120.535 119.705 0.830 RESID 151 (I): C 177.347 177.347 177.384 -0.037 RESID 151 (I): CA 66.478 66.478 64.290 2.188 RESID 151 (I): CB 37.302 37.302 37.428 -0.126 RESID 152 (A): N 122.855 122.855 123.773 -0.918 RESID 152 (A): C 179.165 179.165 179.392 -0.227 RESID 152 (A): CA 56.272 56.272 55.292 0.980 RESID 152 (A): CB 17.993 17.993 17.862 0.131 RESID 153 (Y): N 116.156 116.156 119.920 -3.764 RESID 153 (Y): C 179.682 179.682 178.168 1.514 RESID 153 (Y): CA 64.391 64.391 62.425 1.966 RESID 153 (Y): CB 39.553 39.553 38.850 0.703 RESID 153 (Y): H 8.680 8.680 8.839 -0.159 RESID 154 (L): N 122.327 122.327 121.291 1.036 RESID 154 (L): C 177.336 177.336 178.684 -1.348 RESID 154 (L): CA 57.905 57.905 58.538 -0.634 RESID 154 (L): CB 42.009 42.009 42.058 -0.049 RESID 155 (I): N 119.079 119.079 119.769 -0.690 RESID 155 (I): C 177.589 177.589 178.161 -0.572 RESID 155 (I): CA 65.996 65.996 65.536 0.460 RESID 155 (I): CB 38.179 38.179 38.344 -0.165 RESID 156 (V): N 117.551 117.551 120.325 -2.774 RESID 156 (V): C 176.163 176.163 177.022 -0.859 RESID 156 (V): CA 67.664 67.664 66.235 1.429 RESID 156 (V): CB 31.694 31.694 31.291 0.403 RESID 157 (A): N 122.470 122.470 120.900 1.570 RESID 157 (A): C 179.076 179.076 178.825 0.251 RESID 157 (A): CA 54.803 54.803 54.289 0.514 RESID 157 (A): CB 16.120 16.120 19.005 -2.885 RESID 158 (V): N 116.045 116.045 116.285 -0.240 RESID 158 (V): C 177.491 177.491 177.196 0.295 RESID 158 (V): CA 67.160 67.160 64.981 2.179 RESID 158 (V): CB 31.331 31.331 32.447 -1.116 RESID 159 (L): N 116.776 116.776 121.424 -4.648 RESID 159 (L): C 178.312 178.312 178.428 -0.116 RESID 159 (L): CA 57.443 57.443 57.547 -0.104 RESID 159 (L): CB 41.567 41.567 41.353 0.214 RESID 160 (V): N 118.890 118.890 118.893 -0.003 RESID 160 (V): C 177.508 177.508 177.107 0.401 RESID 160 (V): CA 67.366 67.366 65.024 2.342 RESID 160 (V): CB 31.106 31.106 31.817 -0.711 RESID 161 (V): N 118.360 118.360 120.480 -2.120 RESID 161 (V): C 176.607 176.607 175.774 0.833 RESID 161 (V): CA 67.614 67.614 64.640 2.974 RESID 161 (V): CB 31.646 31.646 32.672 -1.026 N HA C CA CB H RESID 12 (R): ----- ----- -0.685 -1.890 0.373 ----- RESID 13 (G): -0.150 ----- -0.805 -1.967 ----- ----- RESID 14 (A): -0.535 ----- -0.698 0.155 ----- 1.362 RESID 15 (W): -2.532 ----- 0.600 -0.753 -0.495 -1.093 RESID 16 (L): -1.508 ----- -0.775 -0.599 -0.214 0.077 RESID 17 (L): -2.922 ----- -0.174 -0.945 0.050 ----- RESID 18 (M): 1.904 ----- 1.457 3.682 0.806 ----- RESID 19 (A): 1.537 ----- -1.101 0.308 -0.636 0.595 RESID 20 (F): -1.299 ----- -0.187 0.780 -0.594 ----- RESID 21 (T): -6.667 ----- -2.679 -0.658 1.185 ----- RESID 22 (A): -0.837 ----- -0.081 0.324 0.016 ----- RESID 23 (L): -1.177 ----- -1.004 0.379 0.914 0.709 RESID 24 (A): -1.853 ----- 1.095 0.593 -0.605 ----- RESID 25 (L): -0.149 ----- ----- 0.355 2.189 0.706 RESID 26 (E): 2.062 ----- 0.003 1.049 -2.086 ----- RESID 27 (L): -2.930 ----- ----- 0.233 0.341 1.786 RESID 28 (T): 3.805 ----- -0.756 1.385 -0.396 ----- RESID 29 (A): -2.364 ----- 0.824 1.139 -1.553 0.719 RESID 30 (L): 0.162 ----- 0.679 0.440 -0.128 0.555 RESID 31 (W): 6.805 ----- 3.369 -0.045 -1.635 1.695 RESID 32 (F): 5.401 ----- ----- 3.456 1.674 2.642 RESID 33 (Q): ----- ----- 1.911 -1.625 2.940 ----- RESID 34 (H): -2.579 ----- -2.337 1.281 2.378 1.238 RESID 35 (V): -4.703 ----- 1.115 -1.275 -1.075 ----- RESID 36 (M): -3.828 ----- -0.477 ----- ----- -0.121 RESID 37 (L): -9.454 ----- ----- ----- ----- -0.229 RESID 38 (L): ----- ----- 1.592 ----- ----- ----- RESID 39 (K): 0.728 ----- ----- 4.495 ----- 1.172 RESID 40 (P): ----- ----- ----- -1.968 ----- ----- RESID 42 (V): -6.066 ----- 3.662 6.688 -3.166 ----- RESID 43 (L): -6.754 ----- 0.206 0.331 -0.219 ----- RESID 44 (C): -2.373 ----- 0.942 -3.278 3.821 -0.807 RESID 45 (I): -0.205 ----- 4.397 -0.718 -3.956 ----- RESID 46 (Y): 1.300 ----- 1.991 -0.834 -4.207 1.105 RESID 47 (E): 3.795 ----- 1.581 -0.209 -3.156 1.207 RESID 48 (R): -1.107 ----- 3.663 1.455 1.357 1.628 RESID 49 (V): 1.488 ----- -0.787 0.384 0.265 ----- RESID 50 (A): 0.918 ----- -0.086 0.621 -2.132 ----- RESID 51 (L): -2.437 ----- -0.478 -0.661 0.771 ----- RESID 52 (F): 3.677 ----- 0.869 1.937 -0.178 0.720 RESID 53 (G): 2.297 ----- -1.342 0.764 ----- 0.776 RESID 54 (V): -0.980 ----- -0.397 1.862 -0.576 -0.261 RESID 55 (L): -2.749 ----- -0.583 0.576 1.342 0.067 RESID 56 (G): -0.195 ----- -0.844 0.091 ----- ----- RESID 57 (A): -1.335 ----- -0.543 0.998 -0.211 ----- RESID 58 (A): -2.355 ----- -0.075 0.657 0.304 0.552 RESID 59 (L): -3.814 ----- -1.241 -0.598 -0.966 ----- RESID 60 (I): -1.787 ----- 1.727 -0.930 -0.503 ----- RESID 61 (G): 3.275 ----- -1.103 -0.827 ----- 0.862 RESID 62 (A): -2.253 ----- -1.954 0.468 -0.542 0.324 RESID 63 (I): -1.988 ----- ----- 4.587 -1.186 ----- RESID 64 (A): 2.122 ----- ----- 3.147 0.478 ----- RESID 65 (P): ----- ----- ----- 2.980 ----- ----- RESID 66 (K): 1.132 ----- 2.523 0.340 -0.520 ----- RESID 67 (T): ----- ----- ----- -2.286 2.471 ----- RESID 68 (P): ----- ----- -0.381 1.744 -0.144 ----- RESID 69 (L): 6.065 ----- 1.971 0.604 1.607 0.740 RESID 70 (R): -5.598 ----- -0.038 1.064 -0.385 0.514 RESID 71 (Y): 4.225 ----- ----- 0.123 ----- -0.019 RESID 72 (V): -3.767 ----- 0.390 0.878 -0.124 ----- RESID 73 (A): -1.238 ----- 0.155 0.602 0.784 1.126 RESID 74 (M): -2.581 ----- -1.439 1.103 1.649 -0.320 RESID 75 (V): 1.544 ----- -0.580 1.682 0.935 -0.275 RESID 76 (I): -1.271 ----- 1.137 0.973 0.388 ----- RESID 77 (W): 4.553 ----- -1.671 -1.258 1.129 1.096 RESID 78 (L): -3.380 ----- -0.436 -0.063 2.992 0.700 RESID 79 (Y): -1.801 ----- -0.797 1.365 ----- ----- RESID 80 (S): -0.972 ----- -0.610 2.377 0.972 ----- RESID 81 (A): -2.190 ----- -0.983 0.743 -0.853 ----- RESID 82 (F): -2.896 ----- -0.251 1.912 -0.690 ----- RESID 83 (R): -1.250 ----- 0.250 1.739 -0.914 ----- RESID 84 (G): -0.569 ----- 1.862 -0.140 ----- ----- RESID 85 (V): 4.444 ----- -1.616 1.067 0.125 ----- RESID 86 (Q): -2.466 ----- 0.766 0.978 1.045 ----- RESID 87 (L): 2.165 ----- -0.895 0.457 0.711 1.399 RESID 88 (T): -6.029 ----- 3.455 -0.011 -0.511 0.557 RESID 89 (Y): 4.473 ----- -0.257 ----- ----- 1.209 RESID 90 (E): 4.409 ----- -0.049 ----- ----- 0.518 RESID 91 (H): 1.006 ----- 0.602 -1.134 3.999 1.311 RESID 92 (T): 1.801 ----- 0.543 2.187 -0.050 1.342 RESID 93 (M): -2.495 ----- -1.156 5.288 1.390 ----- RESID 94 (L): -3.267 ----- ----- -1.373 -0.090 0.016 RESID 95 (Q): ----- ----- 1.752 0.075 0.601 ----- RESID 96 (L): -0.344 ----- 3.221 3.301 -2.386 ----- RESID 97 (Y): 0.702 ----- ----- 2.444 ----- 0.575 RESID 98 (P): ----- ----- ----- 0.454 ----- ----- RESID 99 (S): ----- ----- ----- -0.385 1.891 ----- RESID 101 (F): ----- ----- -1.056 ----- ----- ----- RESID 102 (A): -7.513 ----- 0.026 1.383 ----- -1.077 RESID 103 (T): 0.331 ----- 2.123 -0.916 -3.843 1.815 RESID 104 (C): 2.378 ----- 0.844 7.570 13.623 1.519 RESID 105 (D): -3.249 ----- ----- ----- -2.640 -0.223 RESID 115 (P): ----- ----- ----- -1.628 -2.335 ----- RESID 116 (L): ----- ----- 1.903 3.582 0.466 ----- RESID 117 (D): -0.932 ----- 1.849 ----- 0.373 ----- RESID 118 (K): -1.872 ----- ----- ----- ----- -0.903 RESID 119 (W): ----- ----- 1.258 ----- ----- ----- RESID 120 (V): 2.092 ----- ----- -0.161 -0.570 1.322 RESID 121 (P): ----- ----- 1.184 0.757 -0.048 ----- RESID 122 (Q): -1.309 ----- -2.879 0.342 ----- 1.176 RESID 123 (V): -5.219 ----- -1.493 -3.607 3.440 0.454 RESID 124 (F): -8.045 ----- -1.868 ----- -0.320 ----- RESID 125 (V): -6.839 ----- 3.135 1.123 -1.446 0.172 RESID 126 (A): 3.316 ----- -0.840 1.899 -2.826 0.440 RESID 127 (S): -2.450 ----- ----- -2.077 2.721 -0.218 RESID 128 (G): -5.376 ----- 3.825 0.908 ----- 0.297 RESID 129 (D): ----- ----- 2.633 ----- 3.276 ----- RESID 130 (C): 2.060 ----- -1.976 6.110 14.364 1.612 RESID 131 (A): -3.116 ----- ----- 0.868 -1.559 1.721 RESID 136 (D): ----- ----- -3.416 ----- ----- ----- RESID 137 (F): -3.491 ----- ----- -1.373 3.981 0.389 RESID 138 (L): ----- ----- ----- ----- 1.773 ----- RESID 139 (G): ----- ----- 1.179 1.143 ----- ----- RESID 140 (L): -0.839 ----- ----- ----- -1.543 ----- RESID 142 (M): ----- ----- ----- -2.209 ----- ----- RESID 143 (P): ----- ----- ----- -2.598 ----- ----- RESID 144 (Q): ----- ----- -1.177 ----- ----- ----- RESID 145 (W): -0.294 ----- -0.345 -0.072 0.326 0.601 RESID 146 (L): -2.750 ----- -1.997 -0.224 0.473 0.824 RESID 147 (L): 4.572 ----- 0.357 0.021 -0.517 0.256 RESID 148 (G): -3.603 ----- -1.756 0.710 ----- ----- RESID 149 (I): -0.171 ----- 1.061 2.081 0.704 ----- RESID 150 (F): -1.490 ----- 1.150 1.798 -0.117 ----- RESID 151 (I): 0.830 ----- -0.037 2.188 -0.126 ----- RESID 152 (A): -0.918 ----- -0.227 0.980 0.131 ----- RESID 153 (Y): -3.764 ----- 1.514 1.966 0.703 -0.159 RESID 154 (L): 1.036 ----- -1.348 -0.634 -0.049 ----- RESID 155 (I): -0.690 ----- -0.572 0.460 -0.165 ----- RESID 156 (V): -2.774 ----- -0.859 1.429 0.403 ----- RESID 157 (A): 1.570 ----- 0.251 0.514 -2.885 ----- RESID 158 (V): -0.240 ----- 0.295 2.179 -1.116 ----- RESID 159 (L): -4.648 ----- -0.116 -0.104 0.214 ----- RESID 160 (V): -0.003 ----- 0.401 2.342 -0.711 ----- RESID 161 (V): -2.120 ----- 0.833 2.974 -1.026 ----- DATA CS_STAT_INFO N RMS: 3.262 ppm Count: 113 Average Difference: 0.873 +/- 3.157 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.554 ppm Count: 108 Average Difference: -0.202 +/- 1.548 ppm DATA CS_STAT_INFO CA RMS: 1.980 ppm Count: 118 Average Difference: -0.715 +/- 1.854 ppm DATA CS_STAT_INFO CB RMS: 2.539 ppm Count: 104 Average Difference: -0.288 +/- 2.535 ppm DATA CS_STAT_INFO HN RMS: 0.992 ppm Count: 62 Average Difference: -0.640 +/- 0.764 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 11 (G): N 108.456 108.456 110.665 -2.209 RESID 11 (G): H 8.433 8.433 8.058 0.375 RESID 12 (R): C 178.053 178.053 178.220 -0.167 RESID 12 (R): CA 57.504 57.504 58.410 -0.906 RESID 12 (R): CB 30.522 30.522 30.243 0.279 RESID 13 (G): N 108.265 108.265 107.181 1.084 RESID 13 (G): C 175.091 175.091 176.224 -1.133 RESID 13 (G): CA 45.326 45.326 46.730 -1.404 RESID 14 (A): N 123.181 123.181 123.251 -0.070 RESID 14 (A): C 179.173 179.173 179.832 -0.659 RESID 14 (A): CA 55.061 55.061 54.859 0.202 RESID 14 (A): H 9.285 9.285 8.579 0.706 RESID 15 (W): N 116.733 116.733 118.496 -1.763 RESID 15 (W): C 179.425 179.425 178.508 0.917 RESID 15 (W): CA 58.960 58.960 58.035 0.925 RESID 15 (W): CB 29.529 29.529 29.348 0.181 RESID 15 (W): H 7.091 7.091 7.585 -0.494 RESID 16 (L): N 118.671 118.671 121.216 -2.545 RESID 16 (L): C 178.461 178.461 179.339 -0.878 RESID 16 (L): CA 58.246 58.246 58.530 -0.284 RESID 16 (L): CB 41.369 41.369 41.785 -0.416 RESID 16 (L): H 9.180 9.180 8.820 0.360 RESID 17 (L): N 118.515 118.515 120.212 -1.697 RESID 17 (L): C 178.787 178.787 178.535 0.252 RESID 17 (L): CA 57.832 57.832 58.697 -0.865 RESID 17 (L): CB 41.395 41.395 41.961 -0.566 RESID 18 (M): N 120.633 120.633 118.929 1.704 RESID 18 (M): C 180.469 180.469 179.022 1.447 RESID 18 (M): CA 60.277 60.277 57.805 2.472 RESID 18 (M): CB 31.789 31.789 31.695 0.094 RESID 19 (A): N 123.958 123.958 122.260 1.698 RESID 19 (A): C 178.210 178.210 179.099 -0.889 RESID 19 (A): CA 55.468 55.468 55.393 0.075 RESID 19 (A): CB 17.865 17.865 18.333 -0.468 RESID 19 (A): H 9.398 9.398 8.600 0.798 RESID 20 (F): N 118.424 118.424 119.028 -0.604 RESID 20 (F): C 176.674 176.674 177.102 -0.428 RESID 20 (F): CA 62.546 62.546 61.340 1.206 RESID 20 (F): CB 38.697 38.697 39.211 -0.514 RESID 21 (T): N 109.220 109.220 115.240 -6.020 RESID 21 (T): C 174.203 174.203 176.825 -2.622 RESID 21 (T): CA 66.052 66.052 66.769 -0.717 RESID 21 (T): CB 68.956 68.956 68.094 0.862 RESID 22 (A): N 123.662 123.662 126.567 -2.905 RESID 22 (A): C 179.488 179.488 179.944 -0.456 RESID 22 (A): CA 54.847 54.847 54.450 0.397 RESID 22 (A): CB 17.801 17.801 17.848 -0.047 RESID 23 (L): N 118.917 118.917 120.329 -1.412 RESID 23 (L): C 178.028 178.028 178.917 -0.889 RESID 23 (L): CA 57.713 57.713 57.758 -0.045 RESID 23 (L): CB 41.506 41.506 40.802 0.704 RESID 23 (L): H 8.581 8.581 7.973 0.608 RESID 24 (A): N 119.931 119.931 121.283 -1.352 RESID 24 (A): C 180.617 180.617 179.543 1.074 RESID 24 (A): CA 55.350 55.350 54.855 0.495 RESID 24 (A): CB 17.583 17.583 17.666 -0.083 RESID 25 (L): N 119.691 119.691 118.104 1.587 RESID 25 (L): CA 58.078 58.078 57.676 0.402 RESID 25 (L): CB 43.597 43.597 42.136 1.461 RESID 25 (L): H 9.179 9.179 8.356 0.823 RESID 26 (E): N 119.651 119.651 116.222 3.429 RESID 26 (E): C 179.334 179.334 179.281 0.053 RESID 26 (E): CA 59.584 59.584 57.342 2.242 RESID 26 (E): CB 27.202 27.202 29.486 -2.284 RESID 27 (L): N 119.661 119.661 121.994 -2.333 RESID 27 (L): CA 57.887 57.887 57.403 0.484 RESID 27 (L): CB 41.591 41.591 41.109 0.482 RESID 27 (L): H 9.410 9.410 8.243 1.167 RESID 28 (T): N 118.484 118.484 113.573 4.911 RESID 28 (T): C 175.898 175.898 176.603 -0.705 RESID 28 (T): CA 67.459 67.459 66.140 1.319 RESID 28 (T): CB 67.948 67.948 68.029 -0.081 RESID 29 (A): N 122.643 122.643 125.106 -2.463 RESID 29 (A): C 179.717 179.717 179.651 0.066 RESID 29 (A): CA 55.919 55.919 54.946 0.973 RESID 29 (A): CB 16.837 16.837 18.025 -1.188 RESID 29 (A): H 8.302 8.302 7.402 0.900 RESID 30 (L): N 117.408 117.408 116.350 1.058 RESID 30 (L): C 178.143 178.143 179.146 -1.003 RESID 30 (L): CA 57.384 57.384 57.313 0.071 RESID 30 (L): CB 41.679 41.679 40.947 0.732 RESID 30 (L): H 8.412 8.412 8.397 0.015 RESID 31 (W): N 125.692 125.692 121.732 3.960 RESID 31 (W): C 179.053 179.053 177.996 1.057 RESID 31 (W): CA 59.005 59.005 60.206 -1.200 RESID 31 (W): CB 28.142 28.142 29.062 -0.920 RESID 31 (W): H 9.157 9.157 8.110 1.047 RESID 32 (F): N 119.195 119.195 119.214 -0.019 RESID 32 (F): CA 61.557 61.557 60.558 0.999 RESID 32 (F): CB 38.384 38.384 37.685 0.698 RESID 32 (F): H 9.374 9.374 7.778 1.596 RESID 33 (Q): C 177.477 177.477 177.517 -0.040 RESID 33 (Q): CA 56.613 56.613 58.470 -1.857 RESID 33 (Q): CB 29.433 29.433 27.627 1.806 RESID 34 (H): N 115.948 115.948 117.902 -1.954 RESID 34 (H): C 175.548 175.548 177.497 -1.949 RESID 34 (H): CA 58.733 58.733 58.284 0.449 RESID 34 (H): CB 32.084 32.084 29.458 2.626 RESID 34 (H): H 9.621 9.621 7.935 1.686 RESID 35 (V): N 116.902 116.902 118.740 -1.838 RESID 35 (V): C 177.853 177.853 177.029 0.824 RESID 35 (V): CA 64.075 64.075 65.241 -1.166 RESID 35 (V): CB 30.626 30.626 31.527 -0.901 RESID 36 (M): N 114.145 114.145 115.904 -1.759 RESID 36 (M): C 175.905 175.905 176.677 -0.772 RESID 36 (M): H 7.605 7.605 7.476 0.129 RESID 37 (L): N 111.740 111.740 115.213 -3.473 RESID 37 (L): H 7.121 7.121 7.768 -0.647 RESID 38 (L): C 176.457 176.457 175.153 1.304 RESID 39 (K): N 121.418 121.418 125.522 -4.104 RESID 39 (K): CA 57.471 57.471 55.970 1.501 RESID 39 (K): H 9.359 9.359 8.228 1.131 RESID 40 (P): CA 60.451 60.451 64.352 -3.901 RESID 42 (V): N 118.166 118.166 118.947 -0.781 RESID 42 (V): C 179.261 179.261 176.856 2.405 RESID 42 (V): CA 67.223 67.223 63.780 3.443 RESID 42 (V): CB 30.941 30.941 31.106 -0.165 RESID 43 (L): N 115.946 115.946 116.680 -0.734 RESID 43 (L): C 178.293 178.293 178.369 -0.076 RESID 43 (L): CA 57.129 57.129 54.984 2.145 RESID 43 (L): CB 41.030 41.030 39.596 1.434 RESID 44 (C): N 115.006 115.006 121.117 -6.111 RESID 44 (C): C 177.484 177.484 176.546 0.938 RESID 44 (C): CA 59.760 59.760 64.022 -4.262 RESID 44 (C): CB 30.651 30.651 26.853 3.798 RESID 44 (C): H 7.683 7.683 8.642 -0.959 RESID 45 (I): N 119.384 119.384 120.034 -0.650 RESID 45 (I): C 179.575 179.575 176.973 2.602 RESID 45 (I): CA 62.068 62.068 64.681 -2.613 RESID 45 (I): CB 33.583 33.583 37.528 -3.945 RESID 46 (Y): N 120.126 120.126 119.737 0.389 RESID 46 (Y): C 178.397 178.397 176.548 1.849 RESID 46 (Y): CA 59.129 59.129 61.587 -2.458 RESID 46 (Y): CB 35.347 35.347 38.985 -3.638 RESID 46 (Y): H 8.958 8.958 7.911 1.047 RESID 47 (E): N 121.779 121.779 117.890 3.889 RESID 47 (E): C 179.907 179.907 178.304 1.603 RESID 47 (E): CA 57.985 57.985 57.840 0.145 RESID 47 (E): CB 27.290 27.290 30.259 -2.969 RESID 47 (E): H 9.681 9.681 7.578 2.103 RESID 48 (R): N 119.188 119.188 121.541 -2.353 RESID 48 (R): C 181.638 181.638 178.566 3.072 RESID 48 (R): CA 60.299 60.299 58.552 1.747 RESID 48 (R): CB 30.167 30.167 29.608 0.559 RESID 48 (R): H 9.213 9.213 8.700 0.513 RESID 49 (V): N 121.326 121.326 120.845 0.481 RESID 49 (V): C 177.326 177.326 177.112 0.214 RESID 49 (V): CA 66.624 66.624 65.762 0.862 RESID 49 (V): CB 31.280 31.280 31.160 0.120 RESID 50 (A): N 122.955 122.955 122.178 0.777 RESID 50 (A): C 179.594 179.594 179.853 -0.259 RESID 50 (A): CA 55.902 55.902 55.094 0.808 RESID 50 (A): CB 16.623 16.623 18.275 -1.652 RESID 51 (L): N 115.737 115.737 119.244 -3.507 RESID 51 (L): C 177.990 177.990 178.349 -0.359 RESID 51 (L): CA 57.285 57.285 58.378 -1.093 RESID 51 (L): CB 41.369 41.369 40.742 0.627 RESID 52 (F): N 122.707 122.707 118.047 4.660 RESID 52 (F): C 179.142 179.142 178.253 0.889 RESID 52 (F): CA 62.518 62.518 61.468 1.050 RESID 52 (F): CB 38.538 38.538 38.324 0.214 RESID 52 (F): H 8.863 8.863 7.759 1.104 RESID 53 (G): N 110.801 110.801 108.648 2.153 RESID 53 (G): C 175.378 175.378 176.311 -0.933 RESID 53 (G): CA 48.024 48.024 47.343 0.681 RESID 53 (G): H 9.027 9.027 8.584 0.443 RESID 54 (V): N 121.926 121.926 123.758 -1.832 RESID 54 (V): C 177.035 177.035 177.642 -0.607 RESID 54 (V): CA 67.448 67.448 65.633 1.815 RESID 54 (V): CB 31.246 31.246 31.447 -0.201 RESID 54 (V): H 7.948 7.948 8.592 -0.644 RESID 55 (L): N 119.894 119.894 121.527 -1.633 RESID 55 (L): C 178.175 178.175 178.425 -0.250 RESID 55 (L): CA 58.490 58.490 58.209 0.281 RESID 55 (L): CB 42.145 42.145 40.609 1.536 RESID 55 (L): H 8.646 8.646 8.990 -0.344 RESID 56 (G): N 106.262 106.262 106.643 -0.381 RESID 56 (G): C 174.618 174.618 175.597 -0.979 RESID 56 (G): CA 47.533 47.533 47.606 -0.073 RESID 57 (A): N 123.002 123.002 124.502 -1.500 RESID 57 (A): C 178.688 178.688 179.160 -0.472 RESID 57 (A): CA 55.548 55.548 54.854 0.694 RESID 57 (A): CB 18.065 18.065 18.240 -0.175 RESID 58 (A): N 118.866 118.866 119.469 -0.603 RESID 58 (A): C 179.348 179.348 179.118 0.230 RESID 58 (A): CA 54.763 54.763 54.356 0.407 RESID 58 (A): CB 17.898 17.898 18.256 -0.358 RESID 58 (A): H 8.674 8.674 7.559 1.115 RESID 59 (L): N 115.384 115.384 118.724 -3.340 RESID 59 (L): C 177.654 177.654 178.669 -1.015 RESID 59 (L): CA 57.387 57.387 57.523 -0.136 RESID 59 (L): CB 41.209 41.209 42.190 -0.981 RESID 60 (I): N 116.140 116.140 113.499 2.641 RESID 60 (I): C 180.024 180.024 176.896 3.128 RESID 60 (I): CA 64.263 64.263 63.303 0.960 RESID 60 (I): CB 37.240 37.240 37.625 -0.385 RESID 61 (G): N 110.127 110.127 106.842 3.285 RESID 61 (G): C 173.716 173.716 174.191 -0.475 RESID 61 (G): CA 45.617 45.617 44.740 0.877 RESID 61 (G): H 9.046 9.046 7.766 1.280 RESID 62 (A): N 118.949 118.949 123.060 -4.111 RESID 62 (A): C 176.192 176.192 179.032 -2.840 RESID 62 (A): CA 53.268 53.268 52.604 0.664 RESID 62 (A): CB 19.138 19.138 20.222 -1.084 RESID 62 (A): H 8.066 8.066 7.163 0.903 RESID 63 (I): N 116.800 116.800 120.418 -3.618 RESID 63 (I): CA 66.739 66.739 63.641 3.098 RESID 63 (I): CB 37.947 37.947 38.165 -0.218 RESID 64 (A): N 123.957 123.957 120.735 3.222 RESID 64 (A): CA 52.934 52.934 48.511 4.423 RESID 64 (A): CB 19.428 19.428 18.963 0.465 RESID 65 (P): CA 65.350 65.350 62.941 2.409 RESID 66 (K): N 116.618 116.618 116.674 -0.056 RESID 66 (K): C 177.500 177.500 176.302 1.198 RESID 66 (K): CA 56.547 56.547 58.301 -1.754 RESID 66 (K): CB 30.522 30.522 31.287 -0.765 RESID 67 (T): CA 60.452 60.452 59.370 1.083 RESID 67 (T): CB 69.948 69.948 69.222 0.726 RESID 68 (P): C 177.070 177.070 177.566 -0.496 RESID 68 (P): CA 63.315 63.315 62.888 0.427 RESID 68 (P): CB 32.458 32.458 32.039 0.419 RESID 69 (L): N 121.517 121.517 117.589 3.928 RESID 69 (L): C 179.448 179.448 178.301 1.147 RESID 69 (L): CA 57.389 57.389 56.915 0.474 RESID 69 (L): CB 42.737 42.737 40.407 2.330 RESID 69 (L): H 8.882 8.882 8.363 0.519 RESID 70 (R): N 114.028 114.028 117.201 -3.173 RESID 70 (R): C 177.925 177.925 176.597 1.328 RESID 70 (R): CA 58.429 58.429 57.850 0.579 RESID 70 (R): CB 29.391 29.391 28.786 0.605 RESID 70 (R): H 8.202 8.202 8.213 -0.011 RESID 71 (Y): N 121.740 121.740 118.180 3.560 RESID 71 (Y): CA 57.374 57.374 61.109 -3.735 RESID 71 (Y): H 8.136 8.136 7.466 0.670 RESID 72 (V): N 118.416 118.416 117.963 0.453 RESID 72 (V): C 177.702 177.702 177.317 0.385 RESID 72 (V): CA 66.098 66.098 65.106 0.992 RESID 72 (V): CB 31.343 31.343 30.457 0.886 RESID 73 (A): N 120.283 120.283 123.116 -2.833 RESID 73 (A): C 179.763 179.763 179.479 0.284 RESID 73 (A): CA 55.785 55.785 55.291 0.494 RESID 73 (A): CB 19.265 19.265 18.469 0.796 RESID 73 (A): H 9.015 9.015 8.360 0.655 RESID 74 (M): N 115.547 115.547 116.796 -1.249 RESID 74 (M): C 177.223 177.223 178.797 -1.574 RESID 74 (M): CA 61.023 61.023 56.990 4.033 RESID 74 (M): CB 33.777 33.777 31.118 2.659 RESID 74 (M): H 8.163 8.163 7.858 0.305 RESID 75 (V): N 118.690 118.690 120.210 -1.520 RESID 75 (V): C 177.166 177.166 178.461 -1.295 RESID 75 (V): CA 67.581 67.581 66.905 0.676 RESID 75 (V): CB 31.408 31.408 31.252 0.157 RESID 75 (V): H 7.554 7.554 7.550 0.004 RESID 76 (I): N 118.959 118.959 120.823 -1.864 RESID 76 (I): C 178.680 178.680 177.596 1.084 RESID 76 (I): CA 65.839 65.839 64.755 1.084 RESID 76 (I): CB 38.414 38.414 37.793 0.621 RESID 77 (W): N 125.440 125.440 122.115 3.325 RESID 77 (W): C 177.153 177.153 179.143 -1.990 RESID 77 (W): CA 58.779 58.779 60.349 -1.570 RESID 77 (W): CB 30.494 30.494 29.162 1.332 RESID 77 (W): H 9.515 9.515 8.304 1.211 RESID 78 (L): N 118.968 118.968 121.574 -2.606 RESID 78 (L): C 178.381 178.381 178.540 -0.159 RESID 78 (L): CA 58.041 58.041 58.508 -0.467 RESID 78 (L): CB 43.807 43.807 41.732 2.075 RESID 78 (L): H 9.367 9.367 8.691 0.676 RESID 79 (Y): N 118.181 118.181 119.230 -1.049 RESID 79 (Y): C 176.777 176.777 177.561 -0.784 RESID 79 (Y): CA 62.849 62.849 61.687 1.162 RESID 80 (S): N 114.286 114.286 115.761 -1.475 RESID 80 (S): C 175.943 175.943 176.546 -0.603 RESID 80 (S): CA 63.515 63.515 61.350 2.165 RESID 80 (S): CB 63.941 63.941 62.867 1.074 RESID 81 (A): N 121.070 121.070 123.882 -2.812 RESID 81 (A): C 178.208 178.208 179.427 -1.219 RESID 81 (A): CA 55.224 55.224 53.854 1.370 RESID 81 (A): CB 17.897 17.897 18.971 -1.073 RESID 82 (F): N 117.560 117.560 121.596 -4.036 RESID 82 (F): C 176.975 176.975 177.739 -0.764 RESID 82 (F): CA 62.132 62.132 61.459 0.673 RESID 82 (F): CB 38.497 38.497 38.983 -0.486 RESID 83 (R): N 117.110 117.110 118.955 -1.845 RESID 83 (R): C 178.637 178.637 178.469 0.168 RESID 83 (R): CA 60.291 60.291 58.958 1.333 RESID 83 (R): CB 28.625 28.625 29.639 -1.014 RESID 84 (G): N 105.915 105.915 107.173 -1.258 RESID 84 (G): C 177.091 177.091 175.470 1.621 RESID 84 (G): CA 46.128 46.128 46.698 -0.570 RESID 85 (V): N 124.985 124.985 123.752 1.233 RESID 85 (V): C 176.387 176.387 177.655 -1.268 RESID 85 (V): CA 66.960 66.960 65.358 1.602 RESID 85 (V): CB 31.066 31.066 31.581 -0.515 RESID 86 (Q): N 116.522 116.522 118.716 -2.194 RESID 86 (Q): C 179.586 179.586 178.608 0.978 RESID 86 (Q): CA 59.505 59.505 58.715 0.790 RESID 86 (Q): CB 28.762 28.762 27.844 0.918 RESID 87 (L): N 121.211 121.211 120.770 0.441 RESID 87 (L): C 178.396 178.396 179.623 -1.227 RESID 87 (L): CA 57.847 57.847 57.622 0.225 RESID 87 (L): CB 41.924 41.924 41.143 0.781 RESID 87 (L): H 8.955 8.955 7.846 1.109 RESID 88 (T): N 108.251 108.251 114.105 -5.854 RESID 88 (T): C 180.013 180.013 176.249 3.764 RESID 88 (T): CA 65.112 65.112 66.481 -1.369 RESID 88 (T): CB 68.805 68.805 68.903 -0.097 RESID 88 (T): H 8.764 8.764 8.426 0.338 RESID 89 (Y): N 127.947 127.947 122.496 5.451 RESID 89 (Y): C 177.244 177.244 177.471 -0.227 RESID 89 (Y): H 9.868 9.868 8.453 1.415 RESID 90 (E): N 121.163 121.163 117.927 3.236 RESID 90 (E): C 178.671 178.671 178.555 0.116 RESID 90 (E): H 8.515 8.515 7.888 0.627 RESID 91 (H): N 120.459 120.459 119.547 0.912 RESID 91 (H): C 177.605 177.605 176.783 0.822 RESID 91 (H): CA 57.085 57.085 59.190 -2.105 RESID 91 (H): CB 34.128 34.128 29.708 4.420 RESID 91 (H): H 9.102 9.102 7.798 1.304 RESID 92 (T): N 115.463 115.463 110.759 4.704 RESID 92 (T): C 176.189 176.189 176.894 -0.705 RESID 92 (T): CA 67.058 67.058 64.021 3.037 RESID 92 (T): CB 68.564 68.564 69.676 -1.112 RESID 92 (T): H 9.550 9.550 7.662 1.888 RESID 93 (M): N 117.153 117.153 121.764 -4.611 RESID 93 (M): C 176.972 176.972 178.479 -1.507 RESID 93 (M): CA 62.369 62.369 57.569 4.801 RESID 93 (M): CB 33.515 33.515 31.256 2.259 RESID 94 (L): N 117.981 117.981 119.841 -1.860 RESID 94 (L): CA 57.489 57.489 57.976 -0.487 RESID 94 (L): CB 41.432 41.432 41.403 0.029 RESID 94 (L): H 8.497 8.497 8.535 -0.038 RESID 95 (Q): C 178.331 178.331 177.946 0.385 RESID 95 (Q): CA 57.604 57.604 57.786 -0.182 RESID 95 (Q): CB 28.200 28.200 28.613 -0.413 RESID 96 (L): N 118.174 118.174 117.670 0.504 RESID 96 (L): C 177.842 177.842 176.258 1.584 RESID 96 (L): CA 57.747 57.747 56.125 1.622 RESID 96 (L): CB 41.721 41.721 42.823 -1.102 RESID 97 (Y): N 117.359 117.359 117.383 -0.024 RESID 97 (Y): CA 57.581 57.581 55.779 1.802 RESID 97 (Y): H 8.485 8.485 7.608 0.877 RESID 98 (P): CA 63.847 63.847 62.454 1.393 RESID 99 (S): CA 58.145 58.145 56.609 1.536 RESID 99 (S): CB 64.506 64.506 63.614 0.892 RESID 101 (F): C 174.992 174.992 175.028 -0.036 RESID 102 (A): N 120.614 120.614 126.260 -5.646 RESID 102 (A): C 176.810 176.810 177.437 -0.627 RESID 102 (A): CA 54.355 54.355 53.257 1.098 RESID 102 (A): H 7.383 7.383 8.266 -0.883 RESID 103 (T): N 112.507 112.507 109.972 2.535 RESID 103 (T): C 175.666 175.666 173.228 2.438 RESID 103 (T): CA 59.838 59.838 61.807 -1.969 RESID 103 (T): CB 67.623 67.623 69.410 -1.787 RESID 103 (T): H 9.278 9.278 7.471 1.807 RESID 104 (C): N 122.754 122.754 124.116 -1.362 RESID 104 (C): C 174.474 174.474 174.072 0.402 RESID 104 (C): CA 64.988 64.988 56.671 8.317 RESID 104 (C): CB 42.988 42.988 30.965 12.023 RESID 104 (C): H 9.934 9.934 8.469 1.465 RESID 105 (D): N 121.350 121.350 124.302 -2.952 RESID 105 (D): CB 41.030 41.030 39.883 1.147 RESID 105 (D): H 8.153 8.153 8.762 -0.609 RESID 115 (P): CA 61.148 61.148 63.177 -2.029 RESID 115 (P): CB 30.280 30.280 31.965 -1.685 RESID 116 (L): C 178.163 178.163 175.233 2.930 RESID 116 (L): CA 58.746 58.746 55.218 3.528 RESID 116 (L): CB 42.932 42.932 39.918 3.014 RESID 117 (D): N 116.302 116.302 112.561 3.741 RESID 117 (D): C 177.528 177.528 175.387 2.141 RESID 117 (D): CB 41.252 41.252 40.892 0.359 RESID 118 (K): N 118.983 118.983 120.659 -1.676 RESID 118 (K): H 7.538 7.538 8.016 -0.478 RESID 119 (W): C 177.867 177.867 176.772 1.095 RESID 120 (V): N 113.149 113.149 116.324 -3.175 RESID 120 (V): CA 58.651 58.651 60.411 -1.760 RESID 120 (V): CB 31.821 31.821 33.753 -1.932 RESID 120 (V): H 8.936 8.936 7.499 1.437 RESID 121 (P): C 178.888 178.888 177.285 1.603 RESID 121 (P): CA 65.185 65.185 64.234 0.951 RESID 121 (P): CB 31.781 31.781 31.481 0.300 RESID 122 (Q): N 116.304 116.304 118.398 -2.094 RESID 122 (Q): C 174.326 174.326 177.174 -2.848 RESID 122 (Q): CA 58.463 58.463 58.398 0.065 RESID 122 (Q): H 9.809 9.809 8.483 1.326 RESID 123 (V): N 113.254 113.254 118.816 -5.562 RESID 123 (V): C 175.777 175.777 177.271 -1.494 RESID 123 (V): CA 61.689 61.689 64.133 -2.444 RESID 123 (V): CB 35.373 35.373 31.990 3.383 RESID 123 (V): H 8.219 8.219 7.974 0.245 RESID 124 (F): N 112.242 112.242 120.431 -8.189 RESID 124 (F): C 172.759 172.759 174.851 -2.092 RESID 124 (F): CB 39.318 39.318 38.897 0.422 RESID 125 (V): N 115.233 115.233 117.936 -2.703 RESID 125 (V): C 177.034 177.034 173.200 3.834 RESID 125 (V): CA 61.950 61.950 60.135 1.815 RESID 125 (V): CB 33.376 33.376 34.519 -1.143 RESID 125 (V): H 7.799 7.799 7.853 -0.054 RESID 126 (A): N 130.709 130.709 127.659 3.050 RESID 126 (A): C 175.920 175.920 175.769 0.151 RESID 126 (A): CA 54.493 54.493 51.525 2.968 RESID 126 (A): CB 17.215 17.215 20.182 -2.967 RESID 126 (A): H 9.014 9.014 7.443 1.571 RESID 127 (S): N 112.716 112.716 114.932 -2.216 RESID 127 (S): CA 58.101 58.101 59.139 -1.038 RESID 127 (S): CB 64.539 64.539 63.344 1.195 RESID 127 (S): H 8.145 8.145 8.434 -0.289 RESID 128 (G): N 106.487 106.487 109.819 -3.332 RESID 128 (G): C 177.047 177.047 173.190 3.857 RESID 128 (G): CA 46.296 46.296 45.413 0.883 RESID 128 (G): H 8.595 8.595 8.399 0.196 RESID 129 (D): C 177.916 177.916 176.327 1.589 RESID 129 (D): CB 43.975 43.975 41.894 2.081 RESID 130 (C): N 122.984 122.984 118.127 4.857 RESID 130 (C): C 173.312 173.312 174.651 -1.339 RESID 130 (C): CA 64.581 64.581 58.544 6.037 RESID 130 (C): CB 42.879 42.879 28.234 14.645 RESID 130 (C): H 9.948 9.948 8.305 1.643 RESID 131 (A): N 121.534 121.534 124.364 -2.830 RESID 131 (A): CA 52.640 52.640 53.250 -0.610 RESID 131 (A): CB 18.497 18.497 19.142 -0.645 RESID 131 (A): H 9.869 9.869 8.412 1.456 RESID 136 (D): C 172.916 172.916 173.351 -0.435 RESID 137 (F): N 117.677 117.677 124.103 -6.426 RESID 137 (F): CA 57.310 57.310 58.779 -1.469 RESID 137 (F): CB 42.927 42.927 38.285 4.642 RESID 137 (F): H 8.959 8.959 7.859 1.100 RESID 138 (L): CB 43.547 43.547 41.910 1.637 RESID 139 (G): C 176.262 176.262 173.867 2.395 RESID 139 (G): CA 46.123 46.123 46.050 0.073 RESID 140 (L): N 124.207 124.207 120.621 3.586 RESID 140 (L): CB 40.503 40.503 43.758 -3.256 RESID 142 (M): CA 56.442 56.442 58.309 -1.867 RESID 143 (P): CA 63.254 63.254 66.364 -3.110 RESID 144 (Q): C 177.307 177.307 178.318 -1.011 RESID 145 (W): N 120.795 120.795 120.636 0.159 RESID 145 (W): C 178.709 178.709 178.779 -0.070 RESID 145 (W): CA 59.535 59.535 59.248 0.287 RESID 145 (W): CB 29.345 29.345 29.347 -0.002 RESID 145 (W): H 8.386 8.386 7.736 0.650 RESID 146 (L): N 118.336 118.336 120.412 -2.076 RESID 146 (L): C 177.115 177.115 178.314 -1.199 RESID 146 (L): CA 57.793 57.793 57.775 0.018 RESID 146 (L): CB 41.616 41.616 41.432 0.184 RESID 146 (L): H 9.033 9.033 8.918 0.115 RESID 147 (L): N 123.772 123.772 119.595 4.177 RESID 147 (L): C 178.787 178.787 178.987 -0.200 RESID 147 (L): CA 58.052 58.052 58.377 -0.325 RESID 147 (L): CB 41.047 41.047 40.811 0.236 RESID 147 (L): H 8.480 8.480 7.866 0.614 RESID 148 (G): N 104.457 104.457 108.200 -3.743 RESID 148 (G): C 174.667 174.667 176.766 -2.099 RESID 148 (G): CA 48.102 48.102 47.434 0.668 RESID 149 (I): N 121.815 121.815 122.836 -1.021 RESID 149 (I): C 177.725 177.725 177.107 0.618 RESID 149 (I): CA 65.997 65.997 62.453 3.545 RESID 149 (I): CB 38.262 38.262 37.730 0.532 RESID 150 (F): N 118.894 118.894 122.490 -3.596 RESID 150 (F): C 178.929 178.929 177.175 1.754 RESID 150 (F): CA 63.591 63.591 61.428 2.163 RESID 150 (F): CB 38.417 38.417 38.853 -0.436 RESID 151 (I): N 120.535 120.535 121.485 -0.950 RESID 151 (I): C 177.347 177.347 176.911 0.436 RESID 151 (I): CA 66.478 66.478 63.478 3.000 RESID 151 (I): CB 37.302 37.302 37.731 -0.429 RESID 152 (A): N 122.855 122.855 122.491 0.364 RESID 152 (A): C 179.165 179.165 179.557 -0.392 RESID 152 (A): CA 56.272 56.272 55.235 1.037 RESID 152 (A): CB 17.993 17.993 17.836 0.157 RESID 153 (Y): N 116.156 116.156 119.855 -3.699 RESID 153 (Y): C 179.682 179.682 177.437 2.245 RESID 153 (Y): CA 64.391 64.391 62.249 2.142 RESID 153 (Y): CB 39.553 39.553 38.881 0.672 RESID 153 (Y): H 8.680 8.680 7.828 0.852 RESID 154 (L): N 122.327 122.327 121.130 1.197 RESID 154 (L): C 177.336 177.336 178.450 -1.114 RESID 154 (L): CA 57.905 57.905 58.282 -0.377 RESID 154 (L): CB 42.009 42.009 41.659 0.350 RESID 155 (I): N 119.079 119.079 118.227 0.852 RESID 155 (I): C 177.589 177.589 178.039 -0.450 RESID 155 (I): CA 65.996 65.996 64.543 1.453 RESID 155 (I): CB 38.179 38.179 38.368 -0.189 RESID 156 (V): N 117.551 117.551 121.332 -3.781 RESID 156 (V): C 176.163 176.163 176.869 -0.706 RESID 156 (V): CA 67.664 67.664 66.724 0.940 RESID 156 (V): CB 31.694 31.694 31.170 0.524 RESID 157 (A): N 122.470 122.470 118.880 3.590 RESID 157 (A): C 179.076 179.076 179.207 -0.131 RESID 157 (A): CA 54.803 54.803 53.522 1.281 RESID 157 (A): CB 16.120 16.120 17.909 -1.789 RESID 158 (V): N 116.045 116.045 118.610 -2.565 RESID 158 (V): C 177.491 177.491 177.365 0.126 RESID 158 (V): CA 67.160 67.160 65.562 1.597 RESID 158 (V): CB 31.331 31.331 32.052 -0.721 RESID 159 (L): N 116.776 116.776 120.345 -3.569 RESID 159 (L): C 178.312 178.312 177.941 0.371 RESID 159 (L): CA 57.443 57.443 57.478 -0.035 RESID 159 (L): CB 41.567 41.567 41.449 0.118 RESID 160 (V): N 118.890 118.890 115.614 3.276 RESID 160 (V): C 177.508 177.508 177.280 0.228 RESID 160 (V): CA 67.366 67.366 65.252 2.114 RESID 160 (V): CB 31.106 31.106 31.378 -0.272 RESID 161 (V): N 118.360 118.360 118.371 -0.011 RESID 161 (V): C 176.607 176.607 175.618 0.989 RESID 161 (V): CA 67.614 67.614 63.301 4.313 RESID 161 (V): CB 31.646 31.646 33.209 -1.563 N HA C CA CB H RESID 12 (R): ----- ----- -0.167 -0.906 0.279 ----- RESID 13 (G): 1.084 ----- -1.133 -1.404 ----- ----- RESID 14 (A): -0.070 ----- -0.659 0.202 ----- 0.706 RESID 15 (W): -1.763 ----- 0.917 0.925 0.181 -0.494 RESID 16 (L): -2.545 ----- -0.878 -0.284 -0.416 0.360 RESID 17 (L): -1.697 ----- 0.252 -0.865 -0.566 ----- RESID 18 (M): 1.704 ----- 1.447 2.472 0.094 ----- RESID 19 (A): 1.698 ----- -0.889 0.075 -0.468 0.798 RESID 20 (F): -0.604 ----- -0.428 1.206 -0.514 ----- RESID 21 (T): -6.020 ----- -2.622 -0.717 0.862 ----- RESID 22 (A): -2.905 ----- -0.456 0.397 -0.047 ----- RESID 23 (L): -1.412 ----- -0.889 -0.045 0.704 0.608 RESID 24 (A): -1.352 ----- 1.074 0.495 -0.083 ----- RESID 25 (L): 1.587 ----- ----- 0.402 1.461 0.823 RESID 26 (E): 3.429 ----- 0.053 2.242 -2.284 ----- RESID 27 (L): -2.333 ----- ----- 0.484 0.482 1.167 RESID 28 (T): 4.911 ----- -0.705 1.319 -0.081 ----- RESID 29 (A): -2.463 ----- 0.066 0.973 -1.188 0.900 RESID 30 (L): 1.058 ----- -1.003 0.071 0.732 0.015 RESID 31 (W): 3.960 ----- 1.057 -1.200 -0.920 1.047 RESID 32 (F): -0.019 ----- ----- 0.999 0.698 1.596 RESID 33 (Q): ----- ----- -0.040 -1.857 1.806 ----- RESID 34 (H): -1.954 ----- -1.949 0.449 2.626 1.686 RESID 35 (V): -1.838 ----- 0.824 -1.166 -0.901 ----- RESID 36 (M): -1.759 ----- -0.772 ----- ----- 0.129 RESID 37 (L): -3.473 ----- ----- ----- ----- -0.647 RESID 38 (L): ----- ----- 1.304 ----- ----- ----- RESID 39 (K): -4.104 ----- ----- 1.501 ----- 1.131 RESID 40 (P): ----- ----- ----- -3.901 ----- ----- RESID 42 (V): -0.781 ----- 2.405 3.443 -0.165 ----- RESID 43 (L): -0.734 ----- -0.076 2.145 1.434 ----- RESID 44 (C): -6.111 ----- 0.938 -4.262 3.798 -0.959 RESID 45 (I): -0.650 ----- 2.602 -2.613 -3.945 ----- RESID 46 (Y): 0.389 ----- 1.849 -2.458 -3.638 1.047 RESID 47 (E): 3.889 ----- 1.603 0.145 -2.969 2.103 RESID 48 (R): -2.353 ----- 3.072 1.747 0.559 0.513 RESID 49 (V): 0.481 ----- 0.214 0.862 0.120 ----- RESID 50 (A): 0.777 ----- -0.259 0.808 -1.652 ----- RESID 51 (L): -3.507 ----- -0.359 -1.093 0.627 ----- RESID 52 (F): 4.660 ----- 0.889 1.050 0.214 1.104 RESID 53 (G): 2.153 ----- -0.933 0.681 ----- 0.443 RESID 54 (V): -1.832 ----- -0.607 1.815 -0.201 -0.644 RESID 55 (L): -1.633 ----- -0.250 0.281 1.536 -0.344 RESID 56 (G): -0.381 ----- -0.979 -0.073 ----- ----- RESID 57 (A): -1.500 ----- -0.472 0.694 -0.175 ----- RESID 58 (A): -0.603 ----- 0.230 0.407 -0.358 1.115 RESID 59 (L): -3.340 ----- -1.015 -0.136 -0.981 ----- RESID 60 (I): 2.641 ----- 3.128 0.960 -0.385 ----- RESID 61 (G): 3.285 ----- -0.475 0.877 ----- 1.280 RESID 62 (A): -4.111 ----- -2.840 0.664 -1.084 0.903 RESID 63 (I): -3.618 ----- ----- 3.098 -0.218 ----- RESID 64 (A): 3.222 ----- ----- 4.423 0.465 ----- RESID 65 (P): ----- ----- ----- 2.409 ----- ----- RESID 66 (K): -0.056 ----- 1.198 -1.754 -0.765 ----- RESID 67 (T): ----- ----- ----- 1.083 0.726 ----- RESID 68 (P): ----- ----- -0.496 0.427 0.419 ----- RESID 69 (L): 3.928 ----- 1.147 0.474 2.330 0.519 RESID 70 (R): -3.173 ----- 1.328 0.579 0.605 -0.011 RESID 71 (Y): 3.560 ----- ----- -3.735 ----- 0.670 RESID 72 (V): 0.453 ----- 0.385 0.992 0.886 ----- RESID 73 (A): -2.833 ----- 0.284 0.494 0.796 0.655 RESID 74 (M): -1.249 ----- -1.574 4.033 2.659 0.305 RESID 75 (V): -1.520 ----- -1.295 0.676 0.157 0.004 RESID 76 (I): -1.864 ----- 1.084 1.084 0.621 ----- RESID 77 (W): 3.325 ----- -1.990 -1.570 1.332 1.211 RESID 78 (L): -2.606 ----- -0.159 -0.467 2.075 0.676 RESID 79 (Y): -1.049 ----- -0.784 1.162 ----- ----- RESID 80 (S): -1.475 ----- -0.603 2.165 1.074 ----- RESID 81 (A): -2.812 ----- -1.219 1.370 -1.073 ----- RESID 82 (F): -4.036 ----- -0.764 0.673 -0.486 ----- RESID 83 (R): -1.845 ----- 0.168 1.333 -1.014 ----- RESID 84 (G): -1.258 ----- 1.621 -0.570 ----- ----- RESID 85 (V): 1.233 ----- -1.268 1.602 -0.515 ----- RESID 86 (Q): -2.194 ----- 0.978 0.790 0.918 ----- RESID 87 (L): 0.441 ----- -1.227 0.225 0.781 1.109 RESID 88 (T): -5.854 ----- 3.764 -1.369 -0.097 0.338 RESID 89 (Y): 5.451 ----- -0.227 ----- ----- 1.415 RESID 90 (E): 3.236 ----- 0.116 ----- ----- 0.627 RESID 91 (H): 0.912 ----- 0.822 -2.105 4.420 1.304 RESID 92 (T): 4.704 ----- -0.705 3.037 -1.112 1.888 RESID 93 (M): -4.611 ----- -1.507 4.801 2.259 ----- RESID 94 (L): -1.860 ----- ----- -0.487 0.029 -0.038 RESID 95 (Q): ----- ----- 0.385 -0.182 -0.413 ----- RESID 96 (L): 0.504 ----- 1.584 1.622 -1.102 ----- RESID 97 (Y): -0.024 ----- ----- 1.802 ----- 0.877 RESID 98 (P): ----- ----- ----- 1.393 ----- ----- RESID 99 (S): ----- ----- ----- 1.536 0.892 ----- RESID 101 (F): ----- ----- -0.036 ----- ----- ----- RESID 102 (A): -5.646 ----- -0.627 1.098 ----- -0.883 RESID 103 (T): 2.535 ----- 2.438 -1.969 -1.787 1.807 RESID 104 (C): -1.362 ----- 0.402 8.317 12.023 1.465 RESID 105 (D): -2.952 ----- ----- ----- 1.147 -0.609 RESID 115 (P): ----- ----- ----- -2.029 -1.685 ----- RESID 116 (L): ----- ----- 2.930 3.528 3.014 ----- RESID 117 (D): 3.741 ----- 2.141 ----- 0.359 ----- RESID 118 (K): -1.676 ----- ----- ----- ----- -0.478 RESID 119 (W): ----- ----- 1.095 ----- ----- ----- RESID 120 (V): -3.175 ----- ----- -1.760 -1.932 1.437 RESID 121 (P): ----- ----- 1.603 0.951 0.300 ----- RESID 122 (Q): -2.094 ----- -2.848 0.065 ----- 1.326 RESID 123 (V): -5.562 ----- -1.494 -2.444 3.383 0.245 RESID 124 (F): -8.189 ----- -2.092 ----- 0.422 ----- RESID 125 (V): -2.703 ----- 3.834 1.815 -1.143 -0.054 RESID 126 (A): 3.050 ----- 0.151 2.968 -2.967 1.571 RESID 127 (S): -2.216 ----- ----- -1.038 1.195 -0.289 RESID 128 (G): -3.332 ----- 3.857 0.883 ----- 0.196 RESID 129 (D): ----- ----- 1.589 ----- 2.081 ----- RESID 130 (C): 4.857 ----- -1.339 6.037 14.645 1.643 RESID 131 (A): -2.830 ----- ----- -0.610 -0.645 1.456 RESID 136 (D): ----- ----- -0.435 ----- ----- ----- RESID 137 (F): -6.426 ----- ----- -1.469 4.642 1.100 RESID 138 (L): ----- ----- ----- ----- 1.637 ----- RESID 139 (G): ----- ----- 2.395 0.073 ----- ----- RESID 140 (L): 3.586 ----- ----- ----- -3.256 ----- RESID 142 (M): ----- ----- ----- -1.867 ----- ----- RESID 143 (P): ----- ----- ----- -3.110 ----- ----- RESID 144 (Q): ----- ----- -1.011 ----- ----- ----- RESID 145 (W): 0.159 ----- -0.070 0.287 -0.002 0.650 RESID 146 (L): -2.076 ----- -1.199 0.018 0.184 0.115 RESID 147 (L): 4.177 ----- -0.200 -0.325 0.236 0.614 RESID 148 (G): -3.743 ----- -2.099 0.668 ----- ----- RESID 149 (I): -1.021 ----- 0.618 3.545 0.532 ----- RESID 150 (F): -3.596 ----- 1.754 2.163 -0.436 ----- RESID 151 (I): -0.950 ----- 0.436 3.000 -0.429 ----- RESID 152 (A): 0.364 ----- -0.392 1.037 0.157 ----- RESID 153 (Y): -3.699 ----- 2.245 2.142 0.672 0.852 RESID 154 (L): 1.197 ----- -1.114 -0.377 0.350 ----- RESID 155 (I): 0.852 ----- -0.450 1.453 -0.189 ----- RESID 156 (V): -3.781 ----- -0.706 0.940 0.524 ----- RESID 157 (A): 3.590 ----- -0.131 1.281 -1.789 ----- RESID 158 (V): -2.565 ----- 0.126 1.597 -0.721 ----- RESID 159 (L): -3.569 ----- 0.371 -0.035 0.118 ----- RESID 160 (V): 3.276 ----- 0.228 2.114 -0.272 ----- RESID 161 (V): -0.011 ----- 0.989 4.313 -1.563 ----- DATA CS_STAT_INFO N RMS: 2.989 ppm Count: 113 Average Difference: 0.735 +/- 2.910 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.420 ppm Count: 108 Average Difference: -0.158 +/- 1.418 ppm DATA CS_STAT_INFO CA RMS: 2.007 ppm Count: 118 Average Difference: -0.611 +/- 1.920 ppm DATA CS_STAT_INFO CB RMS: 2.387 ppm Count: 104 Average Difference: -0.391 +/- 2.366 ppm DATA CS_STAT_INFO HN RMS: 0.977 ppm Count: 62 Average Difference: -0.653 +/- 0.733 ppm