For BMRB entry 25489: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 122.203 -0.513 RESID 3 (E): H 8.332 8.332 9.014 -0.682 RESID 4 (A): N 124.526 124.526 120.373 4.153 RESID 4 (A): H 8.111 8.111 8.191 -0.080 RESID 5 (G): N 108.229 108.229 103.947 4.282 RESID 5 (G): H 8.286 8.286 7.712 0.574 RESID 6 (G): N 108.867 108.867 108.083 0.784 RESID 6 (G): H 8.239 8.239 7.703 0.536 RESID 7 (M): N 119.984 119.984 121.272 -1.288 RESID 7 (M): H 8.044 8.044 7.455 0.589 RESID 8 (S): N 118.771 118.771 119.965 -1.194 RESID 8 (S): HA 4.239 4.239 4.466 -0.227 RESID 8 (S): H 8.738 8.738 8.310 0.428 RESID 9 (E): N 122.551 122.551 129.042 -6.491 RESID 9 (E): HA 4.252 4.252 4.149 0.103 RESID 9 (E): H 8.919 8.919 9.116 -0.197 RESID 10 (L): N 120.638 120.638 119.259 1.379 RESID 10 (L): H 8.017 8.017 7.244 0.773 RESID 11 (Q): N 119.889 119.889 119.054 0.835 RESID 11 (Q): HA 4.134 4.134 4.173 -0.039 RESID 11 (Q): H 7.807 7.807 8.189 -0.382 RESID 12 (W): N 120.951 120.951 121.812 -0.861 RESID 12 (W): H 8.202 8.202 7.889 0.313 RESID 13 (E): N 121.870 121.870 118.751 3.119 RESID 13 (E): H 8.436 8.436 7.882 0.554 RESID 14 (Q): N 120.646 120.646 119.298 1.348 RESID 14 (Q): HA 4.169 4.169 3.673 0.496 RESID 14 (Q): H 8.159 8.159 7.639 0.520 RESID 15 (A): N 123.216 123.216 120.942 2.274 RESID 15 (A): HA 4.338 4.338 3.644 0.694 RESID 15 (A): H 8.355 8.355 7.553 0.802 RESID 16 (Q): N 117.766 117.766 116.747 1.019 RESID 16 (Q): HA 3.705 3.705 3.742 -0.037 RESID 16 (Q): H 8.440 8.440 7.840 0.600 RESID 17 (D): N 120.090 120.090 118.740 1.350 RESID 17 (D): HA 4.463 4.463 4.429 0.034 RESID 17 (D): H 7.899 7.899 7.269 0.630 RESID 18 (Y): N 122.296 122.296 119.403 2.893 RESID 18 (Y): H 8.264 8.264 8.420 -0.156 RESID 19 (L): N 117.675 117.675 121.013 -3.338 RESID 19 (L): HA 4.125 4.125 4.151 -0.026 RESID 19 (L): H 8.687 8.687 7.837 0.850 RESID 20 (K): N 124.620 124.620 118.067 6.553 RESID 20 (K): HA 4.143 4.143 4.078 0.065 RESID 20 (K): H 8.790 8.790 8.142 0.648 RESID 21 (R): N 117.608 117.608 118.004 -0.396 RESID 21 (R): HA 3.697 3.697 4.008 -0.311 RESID 21 (R): H 7.835 7.835 7.571 0.264 RESID 22 (F): N 112.136 112.136 116.647 -4.511 RESID 22 (F): H 8.003 8.003 7.739 0.264 RESID 23 (Y): N 116.244 116.244 116.851 -0.607 RESID 23 (Y): H 7.678 7.678 8.402 -0.724 RESID 24 (L): N 115.582 115.582 114.156 1.426 RESID 24 (L): HA 4.135 4.135 4.612 -0.477 RESID 24 (L): H 7.238 7.238 7.847 -0.609 RESID 25 (Y): N 119.996 119.996 123.492 -3.496 RESID 25 (Y): HA 4.405 4.405 4.474 -0.069 RESID 25 (Y): H 7.826 7.826 8.609 -0.783 RESID 26 (D): N 129.292 129.292 127.347 1.945 RESID 26 (D): HA 4.461 4.461 4.640 -0.179 RESID 26 (D): H 8.121 8.121 8.159 -0.038 RESID 28 (E): N 122.115 122.115 121.627 0.488 RESID 28 (E): HA 4.281 4.281 4.227 0.054 RESID 28 (E): H 8.262 8.262 7.889 0.373 RESID 29 (T): N 114.171 114.171 114.978 -0.807 RESID 29 (T): HA 4.222 4.222 4.165 0.057 RESID 29 (T): H 7.496 7.496 7.706 -0.210 RESID 30 (K): N 123.019 123.019 123.403 -0.384 RESID 30 (K): HA 4.218 4.218 4.206 0.012 RESID 30 (K): H 8.154 8.154 7.303 0.851 RESID 32 (A): N 126.481 126.481 126.223 0.258 RESID 32 (A): HA 4.250 4.250 4.156 0.094 RESID 32 (A): H 8.424 8.424 8.869 -0.445 RESID 33 (N): N 116.834 116.834 116.168 0.666 RESID 33 (N): HA 4.698 4.698 4.749 -0.051 RESID 33 (N): H 8.312 8.312 8.635 -0.323 RESID 34 (S): N 116.960 116.960 116.302 0.658 RESID 34 (S): HA 4.522 4.522 4.266 0.256 RESID 34 (S): H 8.112 8.112 8.117 -0.005 RESID 35 (L): N 125.335 125.335 123.324 2.011 RESID 35 (L): HA 3.551 3.551 3.995 -0.444 RESID 35 (L): H 8.324 8.324 8.799 -0.475 RESID 36 (E): N 119.302 119.302 118.782 0.520 RESID 36 (E): HA 3.943 3.943 4.148 -0.205 RESID 36 (E): H 8.239 8.239 8.058 0.181 RESID 37 (A): N 120.683 120.683 121.865 -1.182 RESID 37 (A): HA 4.047 4.047 4.131 -0.084 RESID 37 (A): H 7.898 7.898 7.559 0.339 RESID 38 (K): N 119.470 119.470 119.107 0.363 RESID 38 (K): HA 4.333 4.333 4.072 0.261 RESID 38 (K): H 8.217 8.217 7.657 0.560 RESID 39 (L): N 122.664 122.664 120.714 1.950 RESID 39 (L): HA 3.914 3.914 3.909 0.005 RESID 39 (L): H 8.658 8.658 8.246 0.412 RESID 40 (K): N 118.301 118.301 118.180 0.121 RESID 40 (K): HA 4.673 4.673 3.936 0.737 RESID 40 (K): H 8.221 8.221 8.370 -0.149 RESID 41 (E): N 121.462 121.462 120.313 1.149 RESID 41 (E): HA 4.068 4.068 4.061 0.007 RESID 41 (E): H 7.736 7.736 7.996 -0.260 RESID 42 (M): N 123.761 123.761 118.946 4.815 RESID 42 (M): HA 4.046 4.046 4.502 -0.456 RESID 42 (M): H 7.672 7.672 7.825 -0.153 RESID 43 (Q): N 120.035 120.035 118.547 1.488 RESID 43 (Q): HA 3.796 3.796 4.155 -0.359 RESID 43 (Q): H 8.904 8.904 7.812 1.092 RESID 44 (K): N 119.131 119.131 120.901 -1.770 RESID 44 (K): HA 4.052 4.052 4.151 -0.099 RESID 44 (K): H 8.511 8.511 8.615 -0.104 RESID 45 (F): N 123.544 123.544 120.888 2.656 RESID 45 (F): HA 3.850 3.850 4.224 -0.374 RESID 45 (F): H 8.438 8.438 8.712 -0.274 RESID 46 (F): N 112.789 112.789 115.143 -2.354 RESID 46 (F): HA 4.582 4.582 4.660 -0.078 RESID 46 (F): H 8.273 8.273 7.831 0.442 RESID 47 (G): N 110.408 110.408 106.897 3.511 RESID 47 (G): H 7.922 7.922 7.832 0.090 RESID 48 (L): N 121.853 121.853 122.511 -0.658 RESID 48 (L): H 8.747 8.747 7.945 0.802 RESID 49 (P): HA 4.201 4.201 4.411 -0.210 RESID 50 (I): N 127.000 127.000 122.499 4.501 RESID 50 (I): H 8.529 8.529 7.691 0.838 RESID 51 (T): N 116.519 116.519 116.942 -0.423 RESID 51 (T): H 7.980 7.980 8.405 -0.425 RESID 52 (G): N 112.725 112.725 112.509 0.216 RESID 52 (G): H 9.483 9.483 9.357 0.126 RESID 53 (M): N 116.735 116.735 118.826 -2.091 RESID 53 (M): HA 4.044 4.044 4.920 -0.876 RESID 53 (M): H 7.969 7.969 7.630 0.339 RESID 54 (L): N 122.602 122.602 126.502 -3.900 RESID 54 (L): HA 3.706 3.706 4.559 -0.853 RESID 54 (L): H 7.926 7.926 8.492 -0.566 RESID 55 (N): N 115.755 115.755 118.331 -2.576 RESID 55 (N): HA 4.740 4.740 4.765 -0.025 RESID 55 (N): H 6.555 6.555 8.548 -1.993 RESID 56 (S): N 121.450 121.450 115.685 5.765 RESID 56 (S): HA 4.662 4.662 4.429 0.233 RESID 56 (S): H 8.205 8.205 8.271 -0.066 RESID 57 (R): N 123.219 123.219 120.637 2.582 RESID 57 (R): HA 4.206 4.206 4.174 0.032 RESID 57 (R): H 7.883 7.883 8.598 -0.715 RESID 58 (V): N 118.843 118.843 118.129 0.714 RESID 58 (V): HA 3.300 3.300 3.366 -0.066 RESID 58 (V): H 7.594 7.594 8.087 -0.493 RESID 59 (I): N 119.212 119.212 116.592 2.620 RESID 59 (I): HA 3.469 3.469 4.167 -0.698 RESID 59 (I): H 7.326 7.326 7.553 -0.227 RESID 60 (E): N 119.544 119.544 121.515 -1.971 RESID 60 (E): H 7.880 7.880 7.430 0.450 RESID 61 (I): N 118.812 118.812 115.874 2.938 RESID 61 (I): HA 3.442 3.442 3.793 -0.351 RESID 61 (I): H 7.217 7.217 7.301 -0.084 RESID 62 (M): N 120.202 120.202 115.674 4.528 RESID 62 (M): HA 3.419 3.419 4.155 -0.736 RESID 62 (M): H 7.820 7.820 7.295 0.525 RESID 63 (Q): N 116.274 116.274 116.090 0.184 RESID 63 (Q): HA 4.241 4.241 4.290 -0.049 RESID 63 (Q): H 7.442 7.442 7.517 -0.075 RESID 64 (K): N 121.450 121.450 119.942 1.508 RESID 64 (K): HA 4.499 4.499 4.485 0.014 RESID 64 (K): H 7.474 7.474 7.175 0.299 RESID 66 (R): N 113.173 113.173 119.697 -6.524 RESID 66 (R): HA 4.439 4.439 4.705 -0.266 RESID 66 (R): H 8.151 8.151 7.923 0.228 RESID 67 (C): N 121.794 121.794 121.184 0.610 RESID 67 (C): HA 4.420 4.420 4.518 -0.098 RESID 67 (C): H 7.709 7.709 9.083 -1.374 RESID 68 (G): N 116.255 116.255 115.694 0.561 RESID 68 (G): H 9.707 9.707 8.960 0.747 RESID 69 (V): N 126.541 126.541 115.013 11.528 RESID 69 (V): HA 3.807 3.807 4.583 -0.776 RESID 69 (V): H 9.118 9.118 7.145 1.973 RESID 71 (D): N 119.114 119.114 121.280 -2.166 RESID 71 (D): HA 4.483 4.483 4.317 0.166 RESID 71 (D): H 8.067 8.067 8.474 -0.407 RESID 72 (V): N 112.988 112.988 116.362 -3.374 RESID 72 (V): HA 4.281 4.281 4.075 0.206 RESID 72 (V): H 6.438 6.438 7.551 -1.113 RESID 73 (A): N 125.902 125.902 128.291 -2.389 RESID 73 (A): HA 4.267 4.267 4.214 0.053 RESID 73 (A): H 8.171 8.171 6.511 1.660 RESID 74 (E): N 120.835 120.835 124.204 -3.369 RESID 74 (E): HA 4.083 4.083 4.218 -0.135 RESID 74 (E): H 8.385 8.385 8.099 0.286 RESID 75 (Y): N 121.820 121.820 122.104 -0.284 RESID 75 (Y): HA 4.394 4.394 4.790 -0.396 RESID 75 (Y): H 8.102 8.102 7.415 0.687 RESID 76 (S): N 117.881 117.881 117.737 0.144 RESID 76 (S): H 7.718 7.718 8.663 -0.945 RESID 77 (L): N 123.835 123.835 122.710 1.125 RESID 77 (L): HA 4.092 4.092 4.150 -0.058 RESID 77 (L): H 8.033 8.033 8.700 -0.667 RESID 78 (F): N 118.893 118.893 121.772 -2.879 RESID 78 (F): HA 4.845 4.845 4.638 0.207 RESID 78 (F): H 7.822 7.822 8.035 -0.213 RESID 79 (P): HA 4.331 4.331 4.205 0.126 RESID 80 (N): N 118.184 118.184 119.869 -1.685 RESID 80 (N): HA 4.680 4.680 4.723 -0.043 RESID 80 (N): H 8.106 8.106 8.189 -0.083 RESID 81 (S): HA 4.636 4.636 4.928 -0.292 RESID 83 (K): N 114.696 114.696 113.282 1.414 RESID 83 (K): HA 4.223 4.223 4.557 -0.334 RESID 83 (K): H 7.361 7.361 7.271 0.090 RESID 84 (W): N 122.459 122.459 122.693 -0.234 RESID 84 (W): HA 4.003 4.003 4.725 -0.722 RESID 84 (W): H 8.020 8.020 8.596 -0.576 RESID 85 (T): N 113.482 113.482 119.164 -5.682 RESID 85 (T): HA 4.586 4.586 4.389 0.197 RESID 85 (T): H 8.833 8.833 8.107 0.726 RESID 86 (S): N 117.316 117.316 115.913 1.403 RESID 86 (S): HA 4.665 4.665 4.295 0.370 RESID 86 (S): H 7.724 7.724 7.294 0.430 RESID 87 (K): N 120.411 120.411 122.329 -1.918 RESID 87 (K): HA 4.139 4.139 4.225 -0.086 RESID 87 (K): H 8.312 8.312 8.738 -0.426 RESID 88 (V): N 117.674 117.674 111.973 5.701 RESID 88 (V): HA 4.651 4.651 4.561 0.090 RESID 88 (V): H 7.425 7.425 7.463 -0.038 RESID 89 (V): N 131.493 131.493 125.989 5.504 RESID 89 (V): HA 4.141 4.141 4.595 -0.454 RESID 89 (V): H 8.574 8.574 8.917 -0.343 RESID 90 (T): N 118.245 118.245 118.946 -0.701 RESID 90 (T): HA 5.627 5.627 5.328 0.299 RESID 90 (T): H 9.021 9.021 8.543 0.478 RESID 91 (Y): N 118.267 118.267 120.908 -2.641 RESID 91 (Y): HA 5.674 5.674 5.578 0.096 RESID 91 (Y): H 8.555 8.555 8.839 -0.284 RESID 92 (R): N 120.260 120.260 122.178 -1.918 RESID 92 (R): HA 4.646 4.646 4.979 -0.333 RESID 92 (R): H 8.513 8.513 9.265 -0.752 RESID 93 (I): N 128.361 128.361 128.347 0.014 RESID 93 (I): HA 4.619 4.619 4.536 0.083 RESID 93 (I): H 8.878 8.878 8.954 -0.076 RESID 94 (V): N 126.374 126.374 123.622 2.752 RESID 94 (V): HA 4.000 4.000 4.181 -0.181 RESID 94 (V): H 9.492 9.492 8.206 1.286 RESID 95 (S): N 113.303 113.303 112.764 0.539 RESID 95 (S): HA 4.705 4.705 4.640 0.065 RESID 95 (S): H 7.431 7.431 7.552 -0.121 RESID 96 (Y): N 117.054 117.054 121.406 -4.352 RESID 96 (Y): H 8.255 8.255 8.144 0.111 RESID 98 (R): N 128.445 128.445 124.604 3.841 RESID 98 (R): HA 4.338 4.338 4.370 -0.032 RESID 98 (R): H 8.964 8.964 8.895 0.069 RESID 99 (D): N 120.412 120.412 118.991 1.421 RESID 99 (D): HA 4.335 4.335 4.599 -0.264 RESID 99 (D): H 8.695 8.695 7.628 1.067 RESID 100 (L): N 116.851 116.851 120.450 -3.599 RESID 100 (L): HA 4.933 4.933 4.677 0.256 RESID 100 (L): H 6.902 6.902 7.246 -0.344 RESID 102 (H): HA 4.167 4.167 4.069 0.098 RESID 103 (I): N 115.469 115.469 114.950 0.519 RESID 103 (I): HA 4.173 4.173 3.818 0.355 RESID 103 (I): H 8.296 8.296 8.066 0.230 RESID 104 (T): N 119.413 119.413 113.797 5.616 RESID 104 (T): HA 4.019 4.019 4.191 -0.172 RESID 104 (T): H 6.915 6.915 7.976 -1.061 RESID 105 (V): N 123.232 123.232 123.082 0.150 RESID 105 (V): HA 3.414 3.414 3.680 -0.266 RESID 105 (V): H 7.379 7.379 7.092 0.287 RESID 106 (D): N 120.160 120.160 119.880 0.280 RESID 106 (D): H 8.615 8.615 8.438 0.177 RESID 107 (R): N 121.041 121.041 119.083 1.958 RESID 107 (R): HA 4.090 4.090 4.069 0.021 RESID 107 (R): H 8.372 8.372 7.693 0.679 RESID 108 (L): N 121.644 121.644 120.194 1.450 RESID 108 (L): HA 4.253 4.253 4.030 0.223 RESID 108 (L): H 8.768 8.768 8.280 0.488 RESID 109 (V): N 120.347 120.347 119.949 0.398 RESID 109 (V): HA 3.371 3.371 3.342 0.029 RESID 109 (V): H 8.762 8.762 8.694 0.068 RESID 110 (S): N 112.949 112.949 114.573 -1.624 RESID 110 (S): HA 4.270 4.270 3.758 0.512 RESID 110 (S): H 7.605 7.605 8.060 -0.455 RESID 111 (K): N 122.434 122.434 121.553 0.881 RESID 111 (K): HA 4.042 4.042 3.945 0.097 RESID 111 (K): H 8.146 8.146 7.378 0.768 RESID 112 (A): N 124.099 124.099 122.348 1.751 RESID 112 (A): HA 4.077 4.077 3.437 0.640 RESID 112 (A): H 8.270 8.270 8.149 0.121 RESID 113 (L): N 116.251 116.251 117.793 -1.542 RESID 113 (L): HA 3.722 3.722 3.414 0.308 RESID 113 (L): H 8.019 8.019 7.782 0.237 RESID 114 (N): N 116.659 116.659 116.902 -0.243 RESID 114 (N): HA 4.529 4.529 4.477 0.052 RESID 114 (N): H 8.197 8.197 7.815 0.382 RESID 115 (M): N 122.118 122.118 120.241 1.877 RESID 115 (M): HA 4.013 4.013 4.023 -0.010 RESID 115 (M): H 7.918 7.918 8.075 -0.157 RESID 116 (W): N 117.117 117.117 117.004 0.113 RESID 116 (W): HA 4.510 4.510 4.473 0.037 RESID 116 (W): H 6.773 6.773 8.055 -1.282 RESID 117 (G): N 104.656 104.656 106.043 -1.387 RESID 117 (G): H 9.305 9.305 8.547 0.758 RESID 118 (K): N 118.567 118.567 119.509 -0.942 RESID 118 (K): HA 4.177 4.177 4.246 -0.069 RESID 118 (K): H 7.947 7.947 7.588 0.359 RESID 119 (E): N 113.899 113.899 116.922 -3.023 RESID 119 (E): HA 4.808 4.808 4.387 0.421 RESID 119 (E): H 7.773 7.773 7.701 0.072 RESID 120 (I): N 111.215 111.215 120.160 -8.945 RESID 120 (I): HA 5.321 5.321 4.903 0.418 RESID 120 (I): H 7.528 7.528 7.682 -0.154 RESID 121 (P): HA 4.621 4.621 4.468 0.153 RESID 122 (L): N 121.481 121.481 118.763 2.718 RESID 122 (L): HA 4.292 4.292 4.399 -0.107 RESID 122 (L): H 6.815 6.815 7.530 -0.715 RESID 123 (H): N 120.769 120.769 119.626 1.143 RESID 123 (H): HA 4.592 4.592 4.799 -0.207 RESID 123 (H): H 7.709 7.709 8.299 -0.590 RESID 124 (F): N 120.530 120.530 121.333 -0.803 RESID 124 (F): HA 5.812 5.812 5.013 0.799 RESID 124 (F): H 8.306 8.306 7.589 0.717 RESID 125 (R): N 123.891 123.891 123.651 0.240 RESID 125 (R): HA 4.653 4.653 4.751 -0.098 RESID 125 (R): H 8.408 8.408 8.642 -0.234 RESID 126 (K): N 130.178 130.178 126.109 4.069 RESID 126 (K): HA 3.361 3.361 3.568 -0.207 RESID 126 (K): H 8.468 8.468 8.587 -0.119 RESID 127 (V): N 125.180 125.180 126.243 -1.063 RESID 127 (V): HA 4.508 4.508 4.392 0.116 RESID 127 (V): H 8.679 8.679 7.817 0.862 RESID 128 (V): N 117.584 117.584 118.660 -1.076 RESID 128 (V): HA 4.286 4.286 4.420 -0.134 RESID 128 (V): H 8.469 8.469 8.448 0.021 RESID 129 (W): N 119.805 119.805 119.616 0.189 RESID 129 (W): HA 4.686 4.686 4.623 0.063 RESID 129 (W): H 7.447 7.447 7.517 -0.070 RESID 130 (G): N 109.844 109.844 111.885 -2.041 RESID 130 (G): H 8.072 8.072 7.845 0.227 RESID 131 (T): N 116.125 116.125 112.664 3.461 RESID 131 (T): HA 4.123 4.123 4.199 -0.076 RESID 131 (T): H 8.196 8.196 8.200 -0.004 RESID 132 (A): N 129.613 129.613 129.887 -0.274 RESID 132 (A): HA 4.511 4.511 4.475 0.036 RESID 132 (A): H 7.919 7.919 8.455 -0.536 RESID 133 (D): N 123.004 123.004 119.736 3.268 RESID 133 (D): HA 4.442 4.442 4.819 -0.377 RESID 133 (D): H 8.248 8.248 8.347 -0.099 RESID 134 (I): N 125.478 125.478 122.877 2.601 RESID 134 (I): HA 4.093 4.093 4.245 -0.152 RESID 134 (I): H 8.804 8.804 8.171 0.633 RESID 135 (M): N 127.471 127.471 127.766 -0.295 RESID 135 (M): HA 5.194 5.194 5.344 -0.150 RESID 135 (M): H 7.437 7.437 9.187 -1.750 RESID 136 (I): N 125.040 125.040 125.003 0.037 RESID 136 (I): HA 5.577 5.577 5.105 0.472 RESID 136 (I): H 9.085 9.085 8.322 0.763 RESID 137 (G): N 112.059 112.059 114.061 -2.002 RESID 137 (G): H 8.568 8.568 8.760 -0.192 RESID 138 (F): N 119.447 119.447 120.531 -1.084 RESID 138 (F): HA 5.454 5.454 5.409 0.045 RESID 138 (F): H 7.861 7.861 7.796 0.065 RESID 139 (A): N 123.657 123.657 125.339 -1.682 RESID 139 (A): HA 4.735 4.735 4.704 0.031 RESID 139 (A): H 8.939 8.939 9.171 -0.232 RESID 140 (R): N 118.688 118.688 120.124 -1.436 RESID 140 (R): HA 5.074 5.074 4.493 0.581 RESID 140 (R): H 8.563 8.563 8.485 0.078 RESID 141 (G): N 108.964 108.964 107.339 1.625 RESID 141 (G): H 9.018 9.018 8.194 0.824 RESID 143 (H): N 120.218 120.218 113.184 7.034 RESID 143 (H): H 8.998 8.998 8.018 0.980 RESID 145 (D): N 117.684 117.684 118.501 -0.817 RESID 145 (D): HA 4.700 4.700 4.578 0.122 RESID 145 (D): H 7.088 7.088 8.334 -1.246 RESID 146 (S): HA 4.140 4.140 4.453 -0.313 RESID 146 (S): H 8.220 8.220 7.485 0.735 RESID 147 (Y): N 120.867 120.867 124.439 -3.572 RESID 147 (Y): HA 4.788 4.788 4.234 0.554 RESID 147 (Y): H 7.459 7.459 8.731 -1.272 RESID 149 (F): N 120.630 120.630 121.442 -0.812 RESID 149 (F): H 8.018 8.018 8.769 -0.751 RESID 150 (D): N 115.626 115.626 115.781 -0.155 RESID 150 (D): HA 4.843 4.843 4.406 0.437 RESID 150 (D): H 7.543 7.543 7.812 -0.269 RESID 151 (G): N 110.700 110.700 108.420 2.280 RESID 151 (G): H 9.074 9.074 8.474 0.600 RESID 152 (P): HA 4.026 4.026 4.380 -0.354 RESID 153 (G): N 118.786 118.786 116.124 2.662 RESID 153 (G): H 11.385 11.385 8.264 3.121 RESID 154 (N): N 120.613 120.613 125.017 -4.404 RESID 154 (N): HA 4.198 4.198 4.321 -0.123 RESID 154 (N): H 9.225 9.225 8.534 0.691 RESID 155 (T): N 118.700 118.700 116.103 2.597 RESID 155 (T): HA 5.542 5.542 4.045 1.497 RESID 155 (T): H 9.519 9.519 8.695 0.824 RESID 156 (L): N 122.765 122.765 123.726 -0.961 RESID 156 (L): HA 4.942 4.942 4.802 0.140 RESID 156 (L): H 8.500 8.500 9.035 -0.535 RESID 157 (A): N 115.545 115.545 118.407 -2.862 RESID 157 (A): HA 5.007 5.007 4.583 0.424 RESID 157 (A): H 7.545 7.545 7.499 0.046 RESID 158 (H): N 111.868 111.868 115.609 -3.741 RESID 158 (H): HA 4.617 4.617 5.001 -0.384 RESID 158 (H): H 8.774 8.774 8.666 0.108 RESID 159 (A): N 118.565 118.565 125.844 -7.279 RESID 159 (A): HA 4.657 4.657 4.676 -0.019 RESID 159 (A): H 6.114 6.114 8.218 -2.104 RESID 160 (F): N 118.042 118.042 120.912 -2.870 RESID 160 (F): HA 4.481 4.481 4.629 -0.148 RESID 160 (F): H 7.897 7.897 7.915 -0.018 RESID 161 (A): N 123.548 123.548 124.369 -0.821 RESID 161 (A): HA 4.483 4.483 4.207 0.276 RESID 161 (A): H 8.089 8.089 8.531 -0.442 RESID 162 (P): HA 2.871 2.871 4.438 -1.567 RESID 163 (G): N 107.255 107.255 109.843 -2.588 RESID 163 (G): H 5.992 5.992 7.454 -1.462 RESID 165 (G): H 9.149 9.149 7.963 1.186 RESID 166 (L): HA 4.153 4.153 4.278 -0.125 RESID 167 (G): N 103.338 103.338 104.393 -1.055 RESID 167 (G): H 7.774 7.774 7.296 0.478 RESID 168 (G): N 121.031 121.031 110.310 10.721 RESID 168 (G): H 7.685 7.685 8.034 -0.349 RESID 169 (D): N 123.703 123.703 122.732 0.971 RESID 169 (D): H 8.578 8.578 7.866 0.712 RESID 170 (A): N 119.569 119.569 120.506 -0.937 RESID 170 (A): HA 4.704 4.704 4.798 -0.094 RESID 170 (A): H 8.371 8.371 8.264 0.107 RESID 171 (H): N 120.286 120.286 122.639 -2.353 RESID 171 (H): HA 5.730 5.730 5.179 0.551 RESID 171 (H): H 8.513 8.513 8.549 -0.036 RESID 172 (F): N 120.919 120.919 122.431 -1.512 RESID 172 (F): H 8.457 8.457 8.879 -0.422 RESID 173 (D): N 123.993 123.993 120.491 3.502 RESID 173 (D): HA 3.896 3.896 5.308 -1.412 RESID 173 (D): H 7.915 7.915 9.194 -1.279 RESID 174 (E): N 132.684 132.684 126.292 6.392 RESID 174 (E): H 9.461 9.461 8.613 0.848 RESID 175 (D): N 117.313 117.313 118.547 -1.234 RESID 175 (D): HA 4.797 4.797 4.675 0.122 RESID 175 (D): H 8.756 8.756 7.875 0.881 RESID 176 (E): N 116.511 116.511 120.114 -3.603 RESID 176 (E): H 7.154 7.154 8.117 -0.963 RESID 177 (R): N 121.920 121.920 122.816 -0.896 RESID 177 (R): HA 4.625 4.625 4.447 0.178 RESID 177 (R): H 7.555 7.555 8.247 -0.692 RESID 178 (W): N 129.182 129.182 125.438 3.744 RESID 178 (W): HA 5.113 5.113 5.562 -0.449 RESID 178 (W): H 8.788 8.788 8.598 0.190 RESID 179 (T): N 112.874 112.874 114.174 -1.300 RESID 179 (T): HA 5.015 5.015 4.738 0.277 RESID 179 (T): H 8.946 8.946 8.553 0.393 RESID 180 (D): N 121.969 121.969 123.244 -1.275 RESID 180 (D): HA 4.422 4.422 4.873 -0.451 RESID 180 (D): H 8.478 8.478 8.775 -0.297 RESID 181 (G): N 110.059 110.059 107.974 2.085 RESID 181 (G): H 8.572 8.572 8.275 0.297 RESID 182 (S): N 115.564 115.564 115.758 -0.194 RESID 182 (S): HA 4.599 4.599 4.525 0.074 RESID 182 (S): H 8.173 8.173 7.800 0.373 RESID 183 (S): N 117.066 117.066 114.365 2.701 RESID 183 (S): H 7.819 7.819 7.949 -0.130 RESID 184 (L): N 121.954 121.954 122.619 -0.665 RESID 184 (L): HA 4.362 4.362 4.273 0.089 RESID 184 (L): H 8.104 8.104 7.905 0.199 RESID 185 (G): N 108.989 108.989 105.769 3.220 RESID 185 (G): H 7.954 7.954 7.292 0.662 RESID 186 (I): N 123.084 123.084 120.517 2.567 RESID 186 (I): HA 3.779 3.779 3.652 0.127 RESID 186 (I): H 8.878 8.878 8.260 0.618 RESID 187 (N): N 126.999 126.999 124.556 2.443 RESID 187 (N): HA 4.396 4.396 4.644 -0.248 RESID 187 (N): H 8.575 8.575 7.613 0.962 RESID 188 (F): N 129.819 129.819 127.820 1.999 RESID 188 (F): HA 4.591 4.591 4.521 0.070 RESID 188 (F): H 9.365 9.365 8.251 1.114 RESID 189 (L): N 119.292 119.292 121.028 -1.736 RESID 189 (L): HA 3.833 3.833 3.567 0.266 RESID 189 (L): H 8.551 8.551 8.083 0.468 RESID 191 (A): N 120.347 120.347 119.149 1.198 RESID 191 (A): HA 4.297 4.297 4.304 -0.007 RESID 191 (A): H 7.973 7.973 7.631 0.342 RESID 192 (A): N 121.365 121.365 120.273 1.092 RESID 192 (A): HA 4.017 4.017 4.110 -0.093 RESID 192 (A): H 9.258 9.258 7.978 1.280 RESID 193 (T): N 117.027 117.027 112.242 4.785 RESID 193 (T): HA 3.825 3.825 3.519 0.306 RESID 193 (T): H 8.209 8.209 7.562 0.647 RESID 194 (H): N 120.231 120.231 122.053 -1.822 RESID 194 (H): HA 4.233 4.233 4.228 0.005 RESID 194 (H): H 7.805 7.805 7.939 -0.134 RESID 195 (A): N 121.346 121.346 121.373 -0.027 RESID 195 (A): HA 4.180 4.180 3.966 0.214 RESID 195 (A): H 8.693 8.693 7.768 0.925 RESID 196 (L): N 114.951 114.951 115.962 -1.011 RESID 196 (L): HA 4.158 4.158 4.258 -0.100 RESID 196 (L): H 8.714 8.714 7.628 1.086 RESID 197 (G): N 107.954 107.954 106.104 1.850 RESID 197 (G): H 7.540 7.540 8.273 -0.733 RESID 198 (H): N 121.996 121.996 118.485 3.511 RESID 198 (H): HA 4.809 4.809 4.610 0.199 RESID 198 (H): H 7.205 7.205 7.498 -0.293 RESID 199 (S): N 118.570 118.570 114.474 4.096 RESID 199 (S): HA 4.448 4.448 4.279 0.169 RESID 199 (S): H 7.886 7.886 7.963 -0.077 RESID 200 (L): N 114.779 114.779 119.324 -4.545 RESID 200 (L): H 7.106 7.106 7.473 -0.367 RESID 201 (G): N 108.350 108.350 104.774 3.576 RESID 201 (G): H 8.213 8.213 7.495 0.718 RESID 202 (M): N 119.623 119.623 120.717 -1.094 RESID 202 (M): HA 4.484 4.484 4.317 0.167 RESID 202 (M): H 8.189 8.189 7.930 0.259 RESID 203 (G): N 109.770 109.770 108.296 1.474 RESID 203 (G): H 8.413 8.413 7.902 0.511 RESID 204 (H): N 115.793 115.793 116.160 -0.367 RESID 204 (H): HA 5.374 5.374 4.814 0.560 RESID 204 (H): H 8.383 8.383 8.144 0.239 RESID 205 (S): N 115.497 115.497 114.261 1.236 RESID 205 (S): HA 4.721 4.721 4.663 0.058 RESID 205 (S): H 7.223 7.223 8.183 -0.960 RESID 206 (S): N 119.268 119.268 117.641 1.627 RESID 206 (S): HA 3.721 3.721 4.627 -0.906 RESID 206 (S): H 8.290 8.290 8.844 -0.554 RESID 207 (D): N 126.656 126.656 122.869 3.787 RESID 207 (D): H 8.541 8.541 8.192 0.349 RESID 209 (N): N 115.911 115.911 115.113 0.798 RESID 209 (N): HA 4.616 4.616 4.811 -0.195 RESID 209 (N): H 8.374 8.374 8.154 0.220 RESID 210 (A): N 124.929 124.929 122.803 2.126 RESID 210 (A): HA 4.154 4.154 4.381 -0.227 RESID 210 (A): H 8.182 8.182 7.413 0.769 RESID 211 (V): N 130.383 130.383 121.828 8.555 RESID 211 (V): HA 4.250 4.250 3.852 0.398 RESID 211 (V): H 11.554 11.554 9.635 1.919 RESID 212 (M): N 113.319 113.319 115.752 -2.433 RESID 212 (M): H 7.741 7.741 8.445 -0.704 RESID 213 (Y): N 130.006 130.006 122.975 7.031 RESID 213 (Y): H 7.899 7.899 7.547 0.352 RESID 215 (T): N 104.747 104.747 106.834 -2.087 RESID 215 (T): HA 4.404 4.404 4.579 -0.175 RESID 215 (T): H 6.402 6.402 7.253 -0.851 RESID 216 (Y): N 124.699 124.699 127.387 -2.688 RESID 216 (Y): H 8.341 8.341 8.698 -0.357 RESID 217 (G): N 116.288 116.288 111.507 4.781 RESID 217 (G): H 7.685 7.685 7.665 0.020 RESID 218 (N): N 119.920 119.920 116.628 3.292 RESID 218 (N): HA 4.620 4.620 4.425 0.195 RESID 218 (N): H 8.221 8.221 8.469 -0.248 RESID 219 (G): N 109.601 109.601 107.470 2.131 RESID 219 (G): H 8.072 8.072 7.574 0.498 RESID 220 (D): N 123.006 123.006 122.609 0.397 RESID 220 (D): H 8.280 8.280 8.214 0.066 RESID 222 (Q): N 116.642 116.642 122.502 -5.860 RESID 222 (Q): H 8.215 8.215 8.666 -0.451 RESID 223 (N): N 118.361 118.361 116.571 1.790 RESID 223 (N): H 7.970 7.970 8.175 -0.205 RESID 225 (K): N 122.215 122.215 127.115 -4.900 RESID 225 (K): HA 4.416 4.416 4.586 -0.170 RESID 225 (K): H 7.656 7.656 7.916 -0.260 RESID 226 (L): N 119.165 119.165 126.246 -7.081 RESID 226 (L): HA 4.088 4.088 4.613 -0.525 RESID 226 (L): H 7.984 7.984 8.597 -0.613 RESID 227 (S): N 120.520 120.520 119.133 1.387 RESID 227 (S): HA 4.676 4.676 4.672 0.004 RESID 227 (S): H 9.646 9.646 9.424 0.222 RESID 228 (Q): HA 4.674 4.674 3.973 0.701 RESID 229 (D): HA 4.374 4.374 4.480 -0.106 RESID 229 (D): H 8.113 8.113 8.282 -0.169 RESID 230 (D): N 119.878 119.878 119.423 0.455 RESID 230 (D): HA 4.338 4.338 4.383 -0.045 RESID 230 (D): H 7.397 7.397 7.468 -0.071 RESID 231 (I): N 120.389 120.389 120.916 -0.527 RESID 231 (I): HA 3.655 3.655 3.650 0.005 RESID 231 (I): H 8.100 8.100 8.253 -0.153 RESID 232 (K): N 119.084 119.084 119.698 -0.614 RESID 232 (K): HA 4.095 4.095 4.006 0.089 RESID 232 (K): H 8.581 8.581 8.380 0.201 RESID 233 (G): N 106.424 106.424 105.182 1.242 RESID 233 (G): H 8.061 8.061 7.830 0.231 RESID 234 (I): N 125.166 125.166 122.621 2.545 RESID 234 (I): H 8.517 8.517 7.308 1.209 RESID 235 (Q): N 122.969 122.969 119.934 3.035 RESID 235 (Q): HA 4.381 4.381 4.152 0.229 RESID 235 (Q): H 8.291 8.291 8.038 0.253 RESID 236 (K): N 123.770 123.770 118.216 5.554 RESID 236 (K): H 8.035 8.035 7.753 0.282 RESID 237 (L): N 116.854 116.854 120.001 -3.147 RESID 237 (L): HA 3.959 3.959 4.165 -0.206 RESID 237 (L): H 6.886 6.886 7.428 -0.542 RESID 238 (Y): N 112.132 112.132 118.687 -6.555 RESID 238 (Y): HA 4.626 4.626 4.541 0.085 RESID 238 (Y): H 7.459 7.459 7.361 0.099 RESID 239 (G): N 110.898 110.898 107.447 3.451 RESID 239 (G): H 8.442 8.442 7.295 1.147 RESID 240 (K): N 114.400 114.400 121.080 -6.680 RESID 240 (K): HA 4.804 4.804 4.340 0.464 RESID 240 (K): H 7.865 7.865 8.535 -0.670 RESID 241 (R): N 123.851 123.851 123.486 0.365 RESID 241 (R): H 7.760 7.760 8.440 -0.680 RESID 242 (S): N 135.647 135.647 114.984 20.663 RESID 242 (S): H 9.158 9.158 8.372 0.786 N HA C CA CB H RESID 4 (A): 4.153 ----- ----- ----- ----- -0.080 RESID 5 (G): 4.282 ----- ----- ----- ----- 0.574 RESID 6 (G): 0.784 ----- ----- ----- ----- 0.536 RESID 7 (M): -1.288 ----- ----- ----- ----- 0.589 RESID 8 (S): -1.194 -0.227 ----- ----- ----- 0.428 RESID 9 (E): -6.491 0.103 ----- ----- ----- -0.197 RESID 10 (L): 1.379 ----- ----- ----- ----- 0.773 RESID 11 (Q): 0.835 -0.039 ----- ----- ----- -0.382 RESID 12 (W): -0.861 ----- ----- ----- ----- 0.313 RESID 13 (E): 3.119 ----- ----- ----- ----- 0.554 RESID 14 (Q): 1.348 0.496 ----- ----- ----- 0.520 RESID 15 (A): 2.274 0.694 ----- ----- ----- 0.802 RESID 16 (Q): 1.019 -0.037 ----- ----- ----- 0.600 RESID 17 (D): 1.350 0.034 ----- ----- ----- 0.630 RESID 18 (Y): 2.893 ----- ----- ----- ----- -0.156 RESID 19 (L): -3.338 -0.026 ----- ----- ----- 0.850 RESID 20 (K): 6.553 0.065 ----- ----- ----- 0.648 RESID 21 (R): -0.396 -0.311 ----- ----- ----- 0.264 RESID 22 (F): -4.511 ----- ----- ----- ----- 0.264 RESID 23 (Y): -0.607 ----- ----- ----- ----- -0.724 RESID 24 (L): 1.426 -0.477 ----- ----- ----- -0.609 RESID 25 (Y): -3.496 -0.069 ----- ----- ----- -0.783 RESID 26 (D): 1.945 -0.179 ----- ----- ----- -0.038 RESID 28 (E): 0.488 0.054 ----- ----- ----- 0.373 RESID 29 (T): -0.807 0.057 ----- ----- ----- -0.210 RESID 30 (K): -0.384 0.012 ----- ----- ----- 0.851 RESID 32 (A): 0.258 0.094 ----- ----- ----- -0.445 RESID 33 (N): 0.666 -0.051 ----- ----- ----- -0.323 RESID 34 (S): 0.658 0.256 ----- ----- ----- -0.005 RESID 35 (L): 2.011 -0.444 ----- ----- ----- -0.475 RESID 36 (E): 0.520 -0.205 ----- ----- ----- 0.181 RESID 37 (A): -1.182 -0.084 ----- ----- ----- 0.339 RESID 38 (K): 0.363 0.261 ----- ----- ----- 0.560 RESID 39 (L): 1.950 0.005 ----- ----- ----- 0.412 RESID 40 (K): 0.121 0.737 ----- ----- ----- -0.149 RESID 41 (E): 1.149 0.007 ----- ----- ----- -0.260 RESID 42 (M): 4.815 -0.456 ----- ----- ----- -0.153 RESID 43 (Q): 1.488 -0.359 ----- ----- ----- 1.092 RESID 44 (K): -1.770 -0.099 ----- ----- ----- -0.104 RESID 45 (F): 2.656 -0.374 ----- ----- ----- -0.274 RESID 46 (F): -2.354 -0.078 ----- ----- ----- 0.442 RESID 47 (G): 3.511 ----- ----- ----- ----- 0.090 RESID 48 (L): -0.658 ----- ----- ----- ----- 0.802 RESID 49 (P): ----- -0.210 ----- ----- ----- ----- RESID 50 (I): 4.501 ----- ----- ----- ----- 0.838 RESID 51 (T): -0.423 ----- ----- ----- ----- -0.425 RESID 52 (G): 0.216 ----- ----- ----- ----- 0.126 RESID 53 (M): -2.091 -0.876 ----- ----- ----- 0.339 RESID 54 (L): -3.900 -0.853 ----- ----- ----- -0.566 RESID 55 (N): -2.576 -0.025 ----- ----- ----- -1.993 RESID 56 (S): 5.765 0.233 ----- ----- ----- -0.066 RESID 57 (R): 2.582 0.032 ----- ----- ----- -0.715 RESID 58 (V): 0.714 -0.066 ----- ----- ----- -0.493 RESID 59 (I): 2.620 -0.698 ----- ----- ----- -0.227 RESID 60 (E): -1.971 ----- ----- ----- ----- 0.450 RESID 61 (I): 2.938 -0.351 ----- ----- ----- -0.084 RESID 62 (M): 4.528 -0.736 ----- ----- ----- 0.525 RESID 63 (Q): 0.184 -0.049 ----- ----- ----- -0.075 RESID 64 (K): 1.508 0.014 ----- ----- ----- 0.299 RESID 66 (R): -6.524 -0.266 ----- ----- ----- 0.228 RESID 67 (C): 0.610 -0.098 ----- ----- ----- -1.374 RESID 68 (G): 0.561 ----- ----- ----- ----- 0.747 RESID 69 (V): 11.528 -0.776 ----- ----- ----- 1.973 RESID 71 (D): -2.166 0.166 ----- ----- ----- -0.407 RESID 72 (V): -3.374 0.206 ----- ----- ----- -1.113 RESID 73 (A): -2.389 0.053 ----- ----- ----- 1.660 RESID 74 (E): -3.369 -0.135 ----- ----- ----- 0.286 RESID 75 (Y): -0.284 -0.396 ----- ----- ----- 0.687 RESID 76 (S): 0.144 ----- ----- ----- ----- -0.945 RESID 77 (L): 1.125 -0.058 ----- ----- ----- -0.667 RESID 78 (F): -2.879 0.207 ----- ----- ----- -0.213 RESID 79 (P): ----- 0.126 ----- ----- ----- ----- RESID 80 (N): -1.685 -0.043 ----- ----- ----- -0.083 RESID 81 (S): ----- -0.292 ----- ----- ----- ----- RESID 83 (K): 1.414 -0.334 ----- ----- ----- 0.090 RESID 84 (W): -0.234 -0.722 ----- ----- ----- -0.576 RESID 85 (T): -5.682 0.197 ----- ----- ----- 0.726 RESID 86 (S): 1.403 0.370 ----- ----- ----- 0.430 RESID 87 (K): -1.918 -0.086 ----- ----- ----- -0.426 RESID 88 (V): 5.701 0.090 ----- ----- ----- -0.038 RESID 89 (V): 5.504 -0.454 ----- ----- ----- -0.343 RESID 90 (T): -0.701 0.299 ----- ----- ----- 0.478 RESID 91 (Y): -2.641 0.096 ----- ----- ----- -0.284 RESID 92 (R): -1.918 -0.333 ----- ----- ----- -0.752 RESID 93 (I): 0.014 0.083 ----- ----- ----- -0.076 RESID 94 (V): 2.752 -0.181 ----- ----- ----- 1.286 RESID 95 (S): 0.539 0.065 ----- ----- ----- -0.121 RESID 96 (Y): -4.352 ----- ----- ----- ----- 0.111 RESID 98 (R): 3.841 -0.032 ----- ----- ----- 0.069 RESID 99 (D): 1.421 -0.264 ----- ----- ----- 1.067 RESID 100 (L): -3.599 0.256 ----- ----- ----- -0.344 RESID 102 (H): ----- 0.098 ----- ----- ----- ----- RESID 103 (I): 0.519 0.355 ----- ----- ----- 0.230 RESID 104 (T): 5.616 -0.172 ----- ----- ----- -1.061 RESID 105 (V): 0.150 -0.266 ----- ----- ----- 0.287 RESID 106 (D): 0.280 ----- ----- ----- ----- 0.177 RESID 107 (R): 1.958 0.021 ----- ----- ----- 0.679 RESID 108 (L): 1.450 0.223 ----- ----- ----- 0.488 RESID 109 (V): 0.398 0.029 ----- ----- ----- 0.068 RESID 110 (S): -1.624 0.512 ----- ----- ----- -0.455 RESID 111 (K): 0.881 0.097 ----- ----- ----- 0.768 RESID 112 (A): 1.751 0.640 ----- ----- ----- 0.121 RESID 113 (L): -1.542 0.308 ----- ----- ----- 0.237 RESID 114 (N): -0.243 0.052 ----- ----- ----- 0.382 RESID 115 (M): 1.877 -0.010 ----- ----- ----- -0.157 RESID 116 (W): 0.113 0.037 ----- ----- ----- -1.282 RESID 117 (G): -1.387 ----- ----- ----- ----- 0.758 RESID 118 (K): -0.942 -0.069 ----- ----- ----- 0.359 RESID 119 (E): -3.023 0.421 ----- ----- ----- 0.072 RESID 120 (I): -8.945 0.418 ----- ----- ----- -0.154 RESID 121 (P): ----- 0.153 ----- ----- ----- ----- RESID 122 (L): 2.718 -0.107 ----- ----- ----- -0.715 RESID 123 (H): 1.143 -0.207 ----- ----- ----- -0.590 RESID 124 (F): -0.803 0.799 ----- ----- ----- 0.717 RESID 125 (R): 0.240 -0.098 ----- ----- ----- -0.234 RESID 126 (K): 4.069 -0.207 ----- ----- ----- -0.119 RESID 127 (V): -1.063 0.116 ----- ----- ----- 0.862 RESID 128 (V): -1.076 -0.134 ----- ----- ----- 0.021 RESID 129 (W): 0.189 0.063 ----- ----- ----- -0.070 RESID 130 (G): -2.041 ----- ----- ----- ----- 0.227 RESID 131 (T): 3.461 -0.076 ----- ----- ----- -0.004 RESID 132 (A): -0.274 0.036 ----- ----- ----- -0.536 RESID 133 (D): 3.268 -0.377 ----- ----- ----- -0.099 RESID 134 (I): 2.601 -0.152 ----- ----- ----- 0.633 RESID 135 (M): -0.295 -0.150 ----- ----- ----- -1.750 RESID 136 (I): 0.037 0.472 ----- ----- ----- 0.763 RESID 137 (G): -2.002 ----- ----- ----- ----- -0.192 RESID 138 (F): -1.084 0.045 ----- ----- ----- 0.065 RESID 139 (A): -1.682 0.031 ----- ----- ----- -0.232 RESID 140 (R): -1.436 0.581 ----- ----- ----- 0.078 RESID 141 (G): 1.625 ----- ----- ----- ----- 0.824 RESID 143 (H): 7.034 ----- ----- ----- ----- 0.980 RESID 145 (D): -0.817 0.122 ----- ----- ----- -1.246 RESID 146 (S): ----- -0.313 ----- ----- ----- 0.735 RESID 147 (Y): -3.572 0.554 ----- ----- ----- -1.272 RESID 149 (F): -0.812 ----- ----- ----- ----- -0.751 RESID 150 (D): -0.155 0.437 ----- ----- ----- -0.269 RESID 151 (G): 2.280 ----- ----- ----- ----- 0.600 RESID 152 (P): ----- -0.354 ----- ----- ----- ----- RESID 153 (G): 2.662 ----- ----- ----- ----- 3.121 RESID 154 (N): -4.404 -0.123 ----- ----- ----- 0.691 RESID 155 (T): 2.597 1.497 ----- ----- ----- 0.824 RESID 156 (L): -0.961 0.140 ----- ----- ----- -0.535 RESID 157 (A): -2.862 0.424 ----- ----- ----- 0.046 RESID 158 (H): -3.741 -0.384 ----- ----- ----- 0.108 RESID 159 (A): -7.279 -0.019 ----- ----- ----- -2.104 RESID 160 (F): -2.870 -0.148 ----- ----- ----- -0.018 RESID 161 (A): -0.821 0.276 ----- ----- ----- -0.442 RESID 162 (P): ----- -1.567 ----- ----- ----- ----- RESID 163 (G): -2.588 ----- ----- ----- ----- -1.462 RESID 165 (G): ----- ----- ----- ----- ----- 1.186 RESID 166 (L): ----- -0.125 ----- ----- ----- ----- RESID 167 (G): -1.055 ----- ----- ----- ----- 0.478 RESID 168 (G): 10.721 ----- ----- ----- ----- -0.349 RESID 169 (D): 0.971 ----- ----- ----- ----- 0.712 RESID 170 (A): -0.937 -0.094 ----- ----- ----- 0.107 RESID 171 (H): -2.353 0.551 ----- ----- ----- -0.036 RESID 172 (F): -1.512 ----- ----- ----- ----- -0.422 RESID 173 (D): 3.502 -1.412 ----- ----- ----- -1.279 RESID 174 (E): 6.392 ----- ----- ----- ----- 0.848 RESID 175 (D): -1.234 0.122 ----- ----- ----- 0.881 RESID 176 (E): -3.603 ----- ----- ----- ----- -0.963 RESID 177 (R): -0.896 0.178 ----- ----- ----- -0.692 RESID 178 (W): 3.744 -0.449 ----- ----- ----- 0.190 RESID 179 (T): -1.300 0.277 ----- ----- ----- 0.393 RESID 180 (D): -1.275 -0.451 ----- ----- ----- -0.297 RESID 181 (G): 2.085 ----- ----- ----- ----- 0.297 RESID 182 (S): -0.194 0.074 ----- ----- ----- 0.373 RESID 183 (S): 2.701 ----- ----- ----- ----- -0.130 RESID 184 (L): -0.665 0.089 ----- ----- ----- 0.199 RESID 185 (G): 3.220 ----- ----- ----- ----- 0.662 RESID 186 (I): 2.567 0.127 ----- ----- ----- 0.618 RESID 187 (N): 2.443 -0.248 ----- ----- ----- 0.962 RESID 188 (F): 1.999 0.070 ----- ----- ----- 1.114 RESID 189 (L): -1.736 0.266 ----- ----- ----- 0.468 RESID 191 (A): 1.198 -0.007 ----- ----- ----- 0.342 RESID 192 (A): 1.092 -0.093 ----- ----- ----- 1.280 RESID 193 (T): 4.785 0.306 ----- ----- ----- 0.647 RESID 194 (H): -1.822 0.005 ----- ----- ----- -0.134 RESID 195 (A): -0.027 0.214 ----- ----- ----- 0.925 RESID 196 (L): -1.011 -0.100 ----- ----- ----- 1.086 RESID 197 (G): 1.850 ----- ----- ----- ----- -0.733 RESID 198 (H): 3.511 0.199 ----- ----- ----- -0.293 RESID 199 (S): 4.096 0.169 ----- ----- ----- -0.077 RESID 200 (L): -4.545 ----- ----- ----- ----- -0.367 RESID 201 (G): 3.576 ----- ----- ----- ----- 0.718 RESID 202 (M): -1.094 0.167 ----- ----- ----- 0.259 RESID 203 (G): 1.474 ----- ----- ----- ----- 0.511 RESID 204 (H): -0.367 0.560 ----- ----- ----- 0.239 RESID 205 (S): 1.236 0.058 ----- ----- ----- -0.960 RESID 206 (S): 1.627 -0.906 ----- ----- ----- -0.554 RESID 207 (D): 3.787 ----- ----- ----- ----- 0.349 RESID 209 (N): 0.798 -0.195 ----- ----- ----- 0.220 RESID 210 (A): 2.126 -0.227 ----- ----- ----- 0.769 RESID 211 (V): 8.555 0.398 ----- ----- ----- 1.919 RESID 212 (M): -2.433 ----- ----- ----- ----- -0.704 RESID 213 (Y): 7.031 ----- ----- ----- ----- 0.352 RESID 215 (T): -2.087 -0.175 ----- ----- ----- -0.851 RESID 216 (Y): -2.688 ----- ----- ----- ----- -0.357 RESID 217 (G): 4.781 ----- ----- ----- ----- 0.020 RESID 218 (N): 3.292 0.195 ----- ----- ----- -0.248 RESID 219 (G): 2.131 ----- ----- ----- ----- 0.498 RESID 220 (D): 0.397 ----- ----- ----- ----- 0.066 RESID 222 (Q): -5.860 ----- ----- ----- ----- -0.451 RESID 223 (N): 1.790 ----- ----- ----- ----- -0.205 RESID 225 (K): -4.900 -0.170 ----- ----- ----- -0.260 RESID 226 (L): -7.081 -0.525 ----- ----- ----- -0.613 RESID 227 (S): 1.387 0.004 ----- ----- ----- 0.222 RESID 228 (Q): ----- 0.701 ----- ----- ----- ----- RESID 229 (D): ----- -0.106 ----- ----- ----- -0.169 RESID 230 (D): 0.455 -0.045 ----- ----- ----- -0.071 RESID 231 (I): -0.527 0.005 ----- ----- ----- -0.153 RESID 232 (K): -0.614 0.089 ----- ----- ----- 0.201 RESID 233 (G): 1.242 ----- ----- ----- ----- 0.231 RESID 234 (I): 2.545 ----- ----- ----- ----- 1.209 RESID 235 (Q): 3.035 0.229 ----- ----- ----- 0.253 RESID 236 (K): 5.554 ----- ----- ----- ----- 0.282 RESID 237 (L): -3.147 -0.206 ----- ----- ----- -0.542 RESID 238 (Y): -6.555 0.085 ----- ----- ----- 0.099 RESID 239 (G): 3.451 ----- ----- ----- ----- 1.147 RESID 240 (K): -6.680 0.464 ----- ----- ----- -0.670 RESID 241 (R): 0.365 ----- ----- ----- ----- -0.680 RESID 242 (S): 20.663 ----- ----- ----- ----- 0.786 DATA CS_STAT_INFO N RMS: 3.406 ppm Count: 212 Average Difference: -0.425 +/- 3.387 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 205 Average Difference: 0.018 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.689 ppm Count: 215 Average Difference: -0.086 +/- 0.685 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 120.256 1.434 RESID 3 (E): H 8.332 8.332 8.373 -0.041 RESID 4 (A): N 124.526 124.526 121.681 2.845 RESID 4 (A): H 8.111 8.111 8.215 -0.104 RESID 5 (G): N 108.229 108.229 104.428 3.801 RESID 5 (G): H 8.286 8.286 8.016 0.270 RESID 6 (G): N 108.867 108.867 108.956 -0.089 RESID 6 (G): H 8.239 8.239 7.529 0.710 RESID 7 (M): N 119.984 119.984 120.358 -0.374 RESID 7 (M): H 8.044 8.044 7.491 0.553 RESID 8 (S): N 118.771 118.771 119.381 -0.610 RESID 8 (S): HA 4.239 4.239 4.606 -0.367 RESID 8 (S): H 8.738 8.738 8.456 0.282 RESID 9 (E): N 122.551 122.551 124.232 -1.681 RESID 9 (E): HA 4.252 4.252 4.152 0.100 RESID 9 (E): H 8.919 8.919 9.156 -0.237 RESID 10 (L): N 120.638 120.638 118.990 1.648 RESID 10 (L): H 8.017 8.017 8.019 -0.002 RESID 11 (Q): N 119.889 119.889 118.070 1.819 RESID 11 (Q): HA 4.134 4.134 4.066 0.068 RESID 11 (Q): H 7.807 7.807 7.648 0.159 RESID 12 (W): N 120.951 120.951 121.517 -0.566 RESID 12 (W): H 8.202 8.202 7.749 0.453 RESID 13 (E): N 121.870 121.870 118.426 3.444 RESID 13 (E): H 8.436 8.436 7.959 0.477 RESID 14 (Q): N 120.646 120.646 118.624 2.022 RESID 14 (Q): HA 4.169 4.169 3.757 0.412 RESID 14 (Q): H 8.159 8.159 7.424 0.735 RESID 15 (A): N 123.216 123.216 122.626 0.590 RESID 15 (A): HA 4.338 4.338 3.745 0.593 RESID 15 (A): H 8.355 8.355 7.943 0.412 RESID 16 (Q): N 117.766 117.766 118.402 -0.636 RESID 16 (Q): HA 3.705 3.705 3.629 0.076 RESID 16 (Q): H 8.440 8.440 7.919 0.521 RESID 17 (D): N 120.090 120.090 120.206 -0.116 RESID 17 (D): HA 4.463 4.463 4.250 0.213 RESID 17 (D): H 7.899 7.899 7.550 0.349 RESID 18 (Y): N 122.296 122.296 117.804 4.492 RESID 18 (Y): H 8.264 8.264 7.651 0.613 RESID 19 (L): N 117.675 117.675 118.951 -1.276 RESID 19 (L): HA 4.125 4.125 4.171 -0.046 RESID 19 (L): H 8.687 8.687 7.739 0.948 RESID 20 (K): N 124.620 124.620 119.090 5.530 RESID 20 (K): HA 4.143 4.143 4.180 -0.037 RESID 20 (K): H 8.790 8.790 8.054 0.736 RESID 21 (R): N 117.608 117.608 117.803 -0.195 RESID 21 (R): HA 3.697 3.697 3.969 -0.272 RESID 21 (R): H 7.835 7.835 7.783 0.052 RESID 22 (F): N 112.136 112.136 116.345 -4.209 RESID 22 (F): H 8.003 8.003 8.170 -0.167 RESID 23 (Y): N 116.244 116.244 115.868 0.376 RESID 23 (Y): H 7.678 7.678 7.847 -0.169 RESID 24 (L): N 115.582 115.582 115.516 0.066 RESID 24 (L): HA 4.135 4.135 4.485 -0.350 RESID 24 (L): H 7.238 7.238 7.730 -0.492 RESID 25 (Y): N 119.996 119.996 124.576 -4.580 RESID 25 (Y): HA 4.405 4.405 4.572 -0.167 RESID 25 (Y): H 7.826 7.826 8.430 -0.604 RESID 26 (D): N 129.292 129.292 126.805 2.487 RESID 26 (D): HA 4.461 4.461 4.418 0.043 RESID 26 (D): H 8.121 8.121 7.669 0.452 RESID 28 (E): N 122.115 122.115 121.026 1.089 RESID 28 (E): HA 4.281 4.281 4.213 0.068 RESID 28 (E): H 8.262 8.262 7.944 0.318 RESID 29 (T): N 114.171 114.171 113.525 0.646 RESID 29 (T): HA 4.222 4.222 4.354 -0.132 RESID 29 (T): H 7.496 7.496 7.617 -0.121 RESID 30 (K): N 123.019 123.019 123.974 -0.955 RESID 30 (K): HA 4.218 4.218 4.301 -0.083 RESID 30 (K): H 8.154 8.154 7.371 0.783 RESID 32 (A): N 126.481 126.481 129.017 -2.536 RESID 32 (A): HA 4.250 4.250 4.166 0.084 RESID 32 (A): H 8.424 8.424 8.854 -0.430 RESID 33 (N): N 116.834 116.834 115.445 1.389 RESID 33 (N): HA 4.698 4.698 4.485 0.213 RESID 33 (N): H 8.312 8.312 8.419 -0.107 RESID 34 (S): N 116.960 116.960 117.085 -0.125 RESID 34 (S): HA 4.522 4.522 4.335 0.187 RESID 34 (S): H 8.112 8.112 8.015 0.097 RESID 35 (L): N 125.335 125.335 122.228 3.107 RESID 35 (L): HA 3.551 3.551 3.994 -0.443 RESID 35 (L): H 8.324 8.324 8.843 -0.519 RESID 36 (E): N 119.302 119.302 119.588 -0.286 RESID 36 (E): HA 3.943 3.943 4.409 -0.466 RESID 36 (E): H 8.239 8.239 7.793 0.446 RESID 37 (A): N 120.683 120.683 122.598 -1.915 RESID 37 (A): HA 4.047 4.047 4.123 -0.076 RESID 37 (A): H 7.898 7.898 8.026 -0.128 RESID 38 (K): N 119.470 119.470 118.198 1.272 RESID 38 (K): HA 4.333 4.333 4.105 0.228 RESID 38 (K): H 8.217 8.217 7.875 0.342 RESID 39 (L): N 122.664 122.664 120.145 2.519 RESID 39 (L): HA 3.914 3.914 4.112 -0.198 RESID 39 (L): H 8.658 8.658 8.096 0.562 RESID 40 (K): N 118.301 118.301 118.949 -0.648 RESID 40 (K): HA 4.673 4.673 4.044 0.629 RESID 40 (K): H 8.221 8.221 8.168 0.053 RESID 41 (E): N 121.462 121.462 119.410 2.052 RESID 41 (E): HA 4.068 4.068 4.164 -0.096 RESID 41 (E): H 7.736 7.736 7.632 0.104 RESID 42 (M): N 123.761 123.761 120.384 3.377 RESID 42 (M): HA 4.046 4.046 4.559 -0.513 RESID 42 (M): H 7.672 7.672 7.765 -0.093 RESID 43 (Q): N 120.035 120.035 119.143 0.892 RESID 43 (Q): HA 3.796 3.796 3.960 -0.164 RESID 43 (Q): H 8.904 8.904 8.839 0.065 RESID 44 (K): N 119.131 119.131 118.069 1.062 RESID 44 (K): HA 4.052 4.052 4.294 -0.242 RESID 44 (K): H 8.511 8.511 8.158 0.353 RESID 45 (F): N 123.544 123.544 120.821 2.723 RESID 45 (F): HA 3.850 3.850 4.312 -0.462 RESID 45 (F): H 8.438 8.438 7.882 0.556 RESID 46 (F): N 112.789 112.789 115.738 -2.949 RESID 46 (F): HA 4.582 4.582 4.446 0.136 RESID 46 (F): H 8.273 8.273 8.247 0.026 RESID 47 (G): N 110.408 110.408 105.698 4.710 RESID 47 (G): H 7.922 7.922 7.692 0.230 RESID 48 (L): N 121.853 121.853 123.034 -1.181 RESID 48 (L): H 8.747 8.747 8.048 0.699 RESID 49 (P): HA 4.201 4.201 4.362 -0.161 RESID 50 (I): N 127.000 127.000 122.027 4.973 RESID 50 (I): H 8.529 8.529 7.812 0.717 RESID 51 (T): N 116.519 116.519 117.844 -1.325 RESID 51 (T): H 7.980 7.980 8.254 -0.274 RESID 52 (G): N 112.725 112.725 115.124 -2.399 RESID 52 (G): H 9.483 9.483 9.664 -0.181 RESID 53 (M): N 116.735 116.735 119.954 -3.219 RESID 53 (M): HA 4.044 4.044 4.694 -0.650 RESID 53 (M): H 7.969 7.969 8.076 -0.107 RESID 54 (L): N 122.602 122.602 126.814 -4.212 RESID 54 (L): HA 3.706 3.706 4.619 -0.912 RESID 54 (L): H 7.926 7.926 8.760 -0.834 RESID 55 (N): N 115.755 115.755 117.299 -1.544 RESID 55 (N): HA 4.740 4.740 4.786 -0.046 RESID 55 (N): H 6.555 6.555 8.193 -1.638 RESID 56 (S): N 121.450 121.450 115.249 6.201 RESID 56 (S): HA 4.662 4.662 4.553 0.109 RESID 56 (S): H 8.205 8.205 7.929 0.276 RESID 57 (R): N 123.219 123.219 122.088 1.131 RESID 57 (R): HA 4.206 4.206 4.068 0.138 RESID 57 (R): H 7.883 7.883 8.704 -0.821 RESID 58 (V): N 118.843 118.843 117.747 1.096 RESID 58 (V): HA 3.300 3.300 3.081 0.219 RESID 58 (V): H 7.594 7.594 7.864 -0.270 RESID 59 (I): N 119.212 119.212 117.092 2.120 RESID 59 (I): HA 3.469 3.469 3.859 -0.390 RESID 59 (I): H 7.326 7.326 7.906 -0.580 RESID 60 (E): N 119.544 119.544 120.753 -1.209 RESID 60 (E): H 7.880 7.880 7.657 0.223 RESID 61 (I): N 118.812 118.812 114.189 4.623 RESID 61 (I): HA 3.442 3.442 3.971 -0.529 RESID 61 (I): H 7.217 7.217 7.430 -0.213 RESID 62 (M): N 120.202 120.202 115.823 4.379 RESID 62 (M): HA 3.419 3.419 4.197 -0.778 RESID 62 (M): H 7.820 7.820 7.157 0.663 RESID 63 (Q): N 116.274 116.274 115.946 0.328 RESID 63 (Q): HA 4.241 4.241 4.375 -0.134 RESID 63 (Q): H 7.442 7.442 7.382 0.060 RESID 64 (K): N 121.450 121.450 121.398 0.052 RESID 64 (K): HA 4.499 4.499 4.576 -0.077 RESID 64 (K): H 7.474 7.474 7.332 0.142 RESID 66 (R): N 113.173 113.173 121.716 -8.543 RESID 66 (R): HA 4.439 4.439 4.838 -0.399 RESID 66 (R): H 8.151 8.151 7.738 0.413 RESID 67 (C): N 121.794 121.794 119.302 2.492 RESID 67 (C): HA 4.420 4.420 4.584 -0.164 RESID 67 (C): H 7.709 7.709 8.805 -1.096 RESID 68 (G): N 116.255 116.255 114.038 2.217 RESID 68 (G): H 9.707 9.707 9.106 0.601 RESID 69 (V): N 126.541 126.541 115.722 10.819 RESID 69 (V): HA 3.807 3.807 4.604 -0.797 RESID 69 (V): H 9.118 9.118 7.264 1.854 RESID 71 (D): N 119.114 119.114 118.850 0.264 RESID 71 (D): HA 4.483 4.483 4.403 0.080 RESID 71 (D): H 8.067 8.067 8.505 -0.438 RESID 72 (V): N 112.988 112.988 112.456 0.532 RESID 72 (V): HA 4.281 4.281 3.907 0.374 RESID 72 (V): H 6.438 6.438 7.228 -0.790 RESID 73 (A): N 125.902 125.902 126.100 -0.198 RESID 73 (A): HA 4.267 4.267 4.098 0.170 RESID 73 (A): H 8.171 8.171 5.801 2.370 RESID 74 (E): N 120.835 120.835 123.868 -3.033 RESID 74 (E): HA 4.083 4.083 4.322 -0.239 RESID 74 (E): H 8.385 8.385 8.345 0.040 RESID 75 (Y): N 121.820 121.820 120.969 0.851 RESID 75 (Y): HA 4.394 4.394 4.763 -0.369 RESID 75 (Y): H 8.102 8.102 7.608 0.494 RESID 76 (S): N 117.881 117.881 121.210 -3.329 RESID 76 (S): H 7.718 7.718 8.897 -1.179 RESID 77 (L): N 123.835 123.835 119.214 4.621 RESID 77 (L): HA 4.092 4.092 4.102 -0.010 RESID 77 (L): H 8.033 8.033 8.545 -0.512 RESID 78 (F): N 118.893 118.893 124.204 -5.311 RESID 78 (F): HA 4.845 4.845 4.171 0.674 RESID 78 (F): H 7.822 7.822 7.361 0.461 RESID 79 (P): HA 4.331 4.331 4.178 0.153 RESID 80 (N): N 118.184 118.184 120.272 -2.088 RESID 80 (N): HA 4.680 4.680 4.851 -0.171 RESID 80 (N): H 8.106 8.106 8.172 -0.066 RESID 81 (S): HA 4.636 4.636 4.849 -0.213 RESID 83 (K): N 114.696 114.696 112.589 2.107 RESID 83 (K): HA 4.223 4.223 4.745 -0.522 RESID 83 (K): H 7.361 7.361 7.238 0.123 RESID 84 (W): N 122.459 122.459 123.187 -0.728 RESID 84 (W): HA 4.003 4.003 4.516 -0.513 RESID 84 (W): H 8.020 8.020 8.769 -0.749 RESID 85 (T): N 113.482 113.482 118.217 -4.735 RESID 85 (T): HA 4.586 4.586 4.355 0.231 RESID 85 (T): H 8.833 8.833 7.944 0.889 RESID 86 (S): N 117.316 117.316 115.958 1.358 RESID 86 (S): HA 4.665 4.665 4.283 0.382 RESID 86 (S): H 7.724 7.724 7.026 0.698 RESID 87 (K): N 120.411 120.411 122.505 -2.094 RESID 87 (K): HA 4.139 4.139 4.194 -0.055 RESID 87 (K): H 8.312 8.312 8.690 -0.378 RESID 88 (V): N 117.674 117.674 110.572 7.102 RESID 88 (V): HA 4.651 4.651 4.503 0.148 RESID 88 (V): H 7.425 7.425 7.378 0.047 RESID 89 (V): N 131.493 131.493 124.731 6.762 RESID 89 (V): HA 4.141 4.141 4.680 -0.539 RESID 89 (V): H 8.574 8.574 9.076 -0.502 RESID 90 (T): N 118.245 118.245 117.902 0.343 RESID 90 (T): HA 5.627 5.627 5.575 0.052 RESID 90 (T): H 9.021 9.021 8.562 0.459 RESID 91 (Y): N 118.267 118.267 119.484 -1.217 RESID 91 (Y): HA 5.674 5.674 5.653 0.021 RESID 91 (Y): H 8.555 8.555 8.288 0.267 RESID 92 (R): N 120.260 120.260 120.960 -0.700 RESID 92 (R): HA 4.646 4.646 4.790 -0.144 RESID 92 (R): H 8.513 8.513 9.233 -0.720 RESID 93 (I): N 128.361 128.361 123.741 4.620 RESID 93 (I): HA 4.619 4.619 4.715 -0.096 RESID 93 (I): H 8.878 8.878 8.798 0.080 RESID 94 (V): N 126.374 126.374 122.622 3.752 RESID 94 (V): HA 4.000 4.000 4.397 -0.397 RESID 94 (V): H 9.492 9.492 8.907 0.585 RESID 95 (S): N 113.303 113.303 115.687 -2.384 RESID 95 (S): HA 4.705 4.705 4.900 -0.195 RESID 95 (S): H 7.431 7.431 7.629 -0.198 RESID 96 (Y): N 117.054 117.054 120.085 -3.031 RESID 96 (Y): H 8.255 8.255 8.528 -0.273 RESID 98 (R): N 128.445 128.445 126.077 2.368 RESID 98 (R): HA 4.338 4.338 4.325 0.013 RESID 98 (R): H 8.964 8.964 8.718 0.246 RESID 99 (D): N 120.412 120.412 118.874 1.538 RESID 99 (D): HA 4.335 4.335 4.575 -0.240 RESID 99 (D): H 8.695 8.695 7.655 1.040 RESID 100 (L): N 116.851 116.851 120.913 -4.062 RESID 100 (L): HA 4.933 4.933 4.618 0.315 RESID 100 (L): H 6.902 6.902 7.300 -0.398 RESID 102 (H): HA 4.167 4.167 4.091 0.076 RESID 103 (I): N 115.469 115.469 115.279 0.190 RESID 103 (I): HA 4.173 4.173 3.876 0.297 RESID 103 (I): H 8.296 8.296 8.046 0.250 RESID 104 (T): N 119.413 119.413 117.463 1.950 RESID 104 (T): HA 4.019 4.019 4.093 -0.074 RESID 104 (T): H 6.915 6.915 7.400 -0.485 RESID 105 (V): N 123.232 123.232 121.964 1.268 RESID 105 (V): HA 3.414 3.414 3.291 0.123 RESID 105 (V): H 7.379 7.379 7.356 0.023 RESID 106 (D): N 120.160 120.160 119.126 1.034 RESID 106 (D): H 8.615 8.615 8.236 0.379 RESID 107 (R): N 121.041 121.041 119.274 1.767 RESID 107 (R): HA 4.090 4.090 4.018 0.072 RESID 107 (R): H 8.372 8.372 7.671 0.701 RESID 108 (L): N 121.644 121.644 119.303 2.341 RESID 108 (L): HA 4.253 4.253 4.063 0.190 RESID 108 (L): H 8.768 8.768 8.543 0.225 RESID 109 (V): N 120.347 120.347 120.199 0.148 RESID 109 (V): HA 3.371 3.371 3.538 -0.167 RESID 109 (V): H 8.762 8.762 8.174 0.588 RESID 110 (S): N 112.949 112.949 115.792 -2.843 RESID 110 (S): HA 4.270 4.270 3.796 0.474 RESID 110 (S): H 7.605 7.605 8.793 -1.188 RESID 111 (K): N 122.434 122.434 120.860 1.574 RESID 111 (K): HA 4.042 4.042 3.982 0.060 RESID 111 (K): H 8.146 8.146 7.666 0.480 RESID 112 (A): N 124.099 124.099 122.043 2.056 RESID 112 (A): HA 4.077 4.077 3.654 0.423 RESID 112 (A): H 8.270 8.270 7.522 0.748 RESID 113 (L): N 116.251 116.251 118.278 -2.027 RESID 113 (L): HA 3.722 3.722 3.593 0.129 RESID 113 (L): H 8.019 8.019 8.134 -0.115 RESID 114 (N): N 116.659 116.659 115.552 1.107 RESID 114 (N): HA 4.529 4.529 4.632 -0.103 RESID 114 (N): H 8.197 8.197 7.961 0.236 RESID 115 (M): N 122.118 122.118 119.556 2.562 RESID 115 (M): HA 4.013 4.013 4.199 -0.186 RESID 115 (M): H 7.918 7.918 7.288 0.630 RESID 116 (W): N 117.117 117.117 117.537 -0.420 RESID 116 (W): HA 4.510 4.510 4.448 0.062 RESID 116 (W): H 6.773 6.773 7.527 -0.754 RESID 117 (G): N 104.656 104.656 106.477 -1.821 RESID 117 (G): H 9.305 9.305 8.190 1.115 RESID 118 (K): N 118.567 118.567 120.583 -2.016 RESID 118 (K): HA 4.177 4.177 4.129 0.048 RESID 118 (K): H 7.947 7.947 7.873 0.074 RESID 119 (E): N 113.899 113.899 116.535 -2.636 RESID 119 (E): HA 4.808 4.808 4.331 0.477 RESID 119 (E): H 7.773 7.773 7.758 0.015 RESID 120 (I): N 111.215 111.215 120.683 -9.468 RESID 120 (I): HA 5.321 5.321 4.573 0.748 RESID 120 (I): H 7.528 7.528 7.609 -0.081 RESID 121 (P): HA 4.621 4.621 4.618 0.003 RESID 122 (L): N 121.481 121.481 122.820 -1.339 RESID 122 (L): HA 4.292 4.292 4.460 -0.168 RESID 122 (L): H 6.815 6.815 8.414 -1.599 RESID 123 (H): N 120.769 120.769 121.800 -1.031 RESID 123 (H): HA 4.592 4.592 4.695 -0.103 RESID 123 (H): H 7.709 7.709 8.427 -0.718 RESID 124 (F): N 120.530 120.530 124.650 -4.120 RESID 124 (F): HA 5.812 5.812 5.202 0.610 RESID 124 (F): H 8.306 8.306 7.861 0.445 RESID 125 (R): N 123.891 123.891 125.829 -1.938 RESID 125 (R): HA 4.653 4.653 4.576 0.077 RESID 125 (R): H 8.408 8.408 8.650 -0.242 RESID 126 (K): N 130.178 130.178 127.011 3.167 RESID 126 (K): HA 3.361 3.361 3.864 -0.503 RESID 126 (K): H 8.468 8.468 8.643 -0.175 RESID 127 (V): N 125.180 125.180 126.211 -1.031 RESID 127 (V): HA 4.508 4.508 4.277 0.231 RESID 127 (V): H 8.679 8.679 8.215 0.464 RESID 128 (V): N 117.584 117.584 116.462 1.122 RESID 128 (V): HA 4.286 4.286 4.419 -0.133 RESID 128 (V): H 8.469 8.469 8.344 0.125 RESID 129 (W): N 119.805 119.805 120.707 -0.902 RESID 129 (W): HA 4.686 4.686 4.697 -0.011 RESID 129 (W): H 7.447 7.447 7.696 -0.249 RESID 130 (G): N 109.844 109.844 111.748 -1.904 RESID 130 (G): H 8.072 8.072 7.448 0.624 RESID 131 (T): N 116.125 116.125 113.302 2.823 RESID 131 (T): HA 4.123 4.123 4.403 -0.280 RESID 131 (T): H 8.196 8.196 8.134 0.062 RESID 132 (A): N 129.613 129.613 129.164 0.449 RESID 132 (A): HA 4.511 4.511 4.565 -0.054 RESID 132 (A): H 7.919 7.919 8.154 -0.235 RESID 133 (D): N 123.004 123.004 123.172 -0.168 RESID 133 (D): HA 4.442 4.442 4.619 -0.177 RESID 133 (D): H 8.248 8.248 8.449 -0.201 RESID 134 (I): N 125.478 125.478 122.356 3.122 RESID 134 (I): HA 4.093 4.093 4.141 -0.048 RESID 134 (I): H 8.804 8.804 7.887 0.917 RESID 135 (M): N 127.471 127.471 127.968 -0.497 RESID 135 (M): HA 5.194 5.194 5.240 -0.046 RESID 135 (M): H 7.437 7.437 8.245 -0.808 RESID 136 (I): N 125.040 125.040 124.735 0.305 RESID 136 (I): HA 5.577 5.577 4.653 0.924 RESID 136 (I): H 9.085 9.085 8.725 0.360 RESID 137 (G): N 112.059 112.059 113.695 -1.636 RESID 137 (G): H 8.568 8.568 8.471 0.097 RESID 138 (F): N 119.447 119.447 121.108 -1.661 RESID 138 (F): HA 5.454 5.454 5.523 -0.069 RESID 138 (F): H 7.861 7.861 8.651 -0.790 RESID 139 (A): N 123.657 123.657 125.013 -1.356 RESID 139 (A): HA 4.735 4.735 4.613 0.122 RESID 139 (A): H 8.939 8.939 9.348 -0.409 RESID 140 (R): N 118.688 118.688 119.931 -1.243 RESID 140 (R): HA 5.074 5.074 4.705 0.369 RESID 140 (R): H 8.563 8.563 8.502 0.061 RESID 141 (G): N 108.964 108.964 110.158 -1.194 RESID 141 (G): H 9.018 9.018 8.352 0.666 RESID 143 (H): N 120.218 120.218 113.298 6.920 RESID 143 (H): H 8.998 8.998 7.350 1.648 RESID 145 (D): N 117.684 117.684 118.969 -1.285 RESID 145 (D): HA 4.700 4.700 4.440 0.260 RESID 145 (D): H 7.088 7.088 8.493 -1.405 RESID 146 (S): HA 4.140 4.140 4.528 -0.388 RESID 146 (S): H 8.220 8.220 7.410 0.810 RESID 147 (Y): N 120.867 120.867 123.468 -2.601 RESID 147 (Y): HA 4.788 4.788 4.272 0.516 RESID 147 (Y): H 7.459 7.459 8.957 -1.498 RESID 149 (F): N 120.630 120.630 120.407 0.223 RESID 149 (F): H 8.018 8.018 8.533 -0.515 RESID 150 (D): N 115.626 115.626 113.502 2.124 RESID 150 (D): HA 4.843 4.843 4.670 0.173 RESID 150 (D): H 7.543 7.543 7.720 -0.177 RESID 151 (G): N 110.700 110.700 107.063 3.637 RESID 151 (G): H 9.074 9.074 7.961 1.113 RESID 152 (P): HA 4.026 4.026 4.547 -0.521 RESID 153 (G): N 118.786 118.786 116.250 2.536 RESID 153 (G): H 11.385 11.385 8.063 3.322 RESID 154 (N): N 120.613 120.613 124.200 -3.587 RESID 154 (N): HA 4.198 4.198 4.301 -0.103 RESID 154 (N): H 9.225 9.225 8.554 0.671 RESID 155 (T): N 118.700 118.700 115.990 2.710 RESID 155 (T): HA 5.542 5.542 4.076 1.466 RESID 155 (T): H 9.519 9.519 8.718 0.801 RESID 156 (L): N 122.765 122.765 125.332 -2.567 RESID 156 (L): HA 4.942 4.942 4.560 0.382 RESID 156 (L): H 8.500 8.500 9.072 -0.572 RESID 157 (A): N 115.545 115.545 115.339 0.206 RESID 157 (A): HA 5.007 5.007 4.817 0.190 RESID 157 (A): H 7.545 7.545 7.480 0.065 RESID 158 (H): N 111.868 111.868 115.074 -3.206 RESID 158 (H): HA 4.617 4.617 5.079 -0.462 RESID 158 (H): H 8.774 8.774 8.772 0.002 RESID 159 (A): N 118.565 118.565 120.691 -2.126 RESID 159 (A): HA 4.657 4.657 4.746 -0.089 RESID 159 (A): H 6.114 6.114 8.262 -2.148 RESID 160 (F): N 118.042 118.042 119.733 -1.691 RESID 160 (F): HA 4.481 4.481 4.700 -0.219 RESID 160 (F): H 7.897 7.897 8.315 -0.418 RESID 161 (A): N 123.548 123.548 125.672 -2.124 RESID 161 (A): HA 4.483 4.483 4.387 0.096 RESID 161 (A): H 8.089 8.089 8.553 -0.464 RESID 162 (P): HA 2.871 2.871 4.567 -1.696 RESID 163 (G): N 107.255 107.255 110.404 -3.149 RESID 163 (G): H 5.992 5.992 7.720 -1.728 RESID 165 (G): H 9.149 9.149 8.824 0.325 RESID 166 (L): HA 4.153 4.153 3.961 0.192 RESID 167 (G): N 103.338 103.338 103.181 0.157 RESID 167 (G): H 7.774 7.774 7.335 0.439 RESID 168 (G): N 121.031 121.031 107.697 13.334 RESID 168 (G): H 7.685 7.685 7.800 -0.115 RESID 169 (D): N 123.703 123.703 122.247 1.456 RESID 169 (D): H 8.578 8.578 7.821 0.757 RESID 170 (A): N 119.569 119.569 125.622 -6.053 RESID 170 (A): HA 4.704 4.704 4.885 -0.181 RESID 170 (A): H 8.371 8.371 7.995 0.376 RESID 171 (H): N 120.286 120.286 120.365 -0.079 RESID 171 (H): HA 5.730 5.730 4.887 0.843 RESID 171 (H): H 8.513 8.513 8.077 0.436 RESID 172 (F): N 120.919 120.919 122.948 -2.029 RESID 172 (F): H 8.457 8.457 8.994 -0.537 RESID 173 (D): N 123.993 123.993 120.663 3.330 RESID 173 (D): HA 3.896 3.896 5.182 -1.286 RESID 173 (D): H 7.915 7.915 8.986 -1.071 RESID 174 (E): N 132.684 132.684 124.748 7.936 RESID 174 (E): H 9.461 9.461 8.917 0.544 RESID 175 (D): N 117.313 117.313 118.839 -1.526 RESID 175 (D): HA 4.797 4.797 4.482 0.315 RESID 175 (D): H 8.756 8.756 7.860 0.896 RESID 176 (E): N 116.511 116.511 118.974 -2.463 RESID 176 (E): H 7.154 7.154 8.184 -1.030 RESID 177 (R): N 121.920 121.920 122.684 -0.764 RESID 177 (R): HA 4.625 4.625 4.430 0.195 RESID 177 (R): H 7.555 7.555 8.390 -0.835 RESID 178 (W): N 129.182 129.182 126.732 2.450 RESID 178 (W): HA 5.113 5.113 5.393 -0.280 RESID 178 (W): H 8.788 8.788 8.640 0.148 RESID 179 (T): N 112.874 112.874 116.118 -3.244 RESID 179 (T): HA 5.015 5.015 4.710 0.305 RESID 179 (T): H 8.946 8.946 8.681 0.265 RESID 180 (D): N 121.969 121.969 122.735 -0.766 RESID 180 (D): HA 4.422 4.422 4.915 -0.493 RESID 180 (D): H 8.478 8.478 8.699 -0.221 RESID 181 (G): N 110.059 110.059 108.733 1.326 RESID 181 (G): H 8.572 8.572 8.433 0.139 RESID 182 (S): N 115.564 115.564 117.138 -1.574 RESID 182 (S): HA 4.599 4.599 4.504 0.095 RESID 182 (S): H 8.173 8.173 7.989 0.184 RESID 183 (S): N 117.066 117.066 113.816 3.250 RESID 183 (S): H 7.819 7.819 8.346 -0.527 RESID 184 (L): N 121.954 121.954 121.328 0.626 RESID 184 (L): HA 4.362 4.362 4.328 0.034 RESID 184 (L): H 8.104 8.104 7.721 0.383 RESID 185 (G): N 108.989 108.989 107.126 1.863 RESID 185 (G): H 7.954 7.954 7.196 0.758 RESID 186 (I): N 123.084 123.084 122.114 0.970 RESID 186 (I): HA 3.779 3.779 3.406 0.373 RESID 186 (I): H 8.878 8.878 8.202 0.676 RESID 187 (N): N 126.999 126.999 124.381 2.618 RESID 187 (N): HA 4.396 4.396 4.894 -0.498 RESID 187 (N): H 8.575 8.575 8.181 0.394 RESID 188 (F): N 129.819 129.819 128.782 1.037 RESID 188 (F): HA 4.591 4.591 4.540 0.051 RESID 188 (F): H 9.365 9.365 9.328 0.037 RESID 189 (L): N 119.292 119.292 119.034 0.258 RESID 189 (L): HA 3.833 3.833 3.690 0.143 RESID 189 (L): H 8.551 8.551 8.591 -0.040 RESID 191 (A): N 120.347 120.347 120.772 -0.425 RESID 191 (A): HA 4.297 4.297 4.492 -0.195 RESID 191 (A): H 7.973 7.973 8.320 -0.347 RESID 192 (A): N 121.365 121.365 121.029 0.336 RESID 192 (A): HA 4.017 4.017 3.954 0.063 RESID 192 (A): H 9.258 9.258 8.030 1.228 RESID 193 (T): N 117.027 117.027 113.063 3.964 RESID 193 (T): HA 3.825 3.825 3.885 -0.060 RESID 193 (T): H 8.209 8.209 7.426 0.783 RESID 194 (H): N 120.231 120.231 122.369 -2.138 RESID 194 (H): HA 4.233 4.233 4.417 -0.184 RESID 194 (H): H 7.805 7.805 7.776 0.029 RESID 195 (A): N 121.346 121.346 120.612 0.734 RESID 195 (A): HA 4.180 4.180 4.163 0.017 RESID 195 (A): H 8.693 8.693 8.099 0.594 RESID 196 (L): N 114.951 114.951 117.575 -2.624 RESID 196 (L): HA 4.158 4.158 4.219 -0.061 RESID 196 (L): H 8.714 8.714 7.650 1.064 RESID 197 (G): N 107.954 107.954 106.482 1.472 RESID 197 (G): H 7.540 7.540 8.182 -0.642 RESID 198 (H): N 121.996 121.996 119.818 2.178 RESID 198 (H): HA 4.809 4.809 4.225 0.584 RESID 198 (H): H 7.205 7.205 7.323 -0.118 RESID 199 (S): N 118.570 118.570 114.136 4.434 RESID 199 (S): HA 4.448 4.448 4.433 0.015 RESID 199 (S): H 7.886 7.886 7.725 0.161 RESID 200 (L): N 114.779 114.779 119.233 -4.454 RESID 200 (L): H 7.106 7.106 7.386 -0.280 RESID 201 (G): N 108.350 108.350 104.749 3.601 RESID 201 (G): H 8.213 8.213 7.414 0.799 RESID 202 (M): N 119.623 119.623 120.741 -1.118 RESID 202 (M): HA 4.484 4.484 3.988 0.496 RESID 202 (M): H 8.189 8.189 7.562 0.627 RESID 203 (G): N 109.770 109.770 108.307 1.463 RESID 203 (G): H 8.413 8.413 8.078 0.335 RESID 204 (H): N 115.793 115.793 115.550 0.243 RESID 204 (H): HA 5.374 5.374 4.877 0.497 RESID 204 (H): H 8.383 8.383 8.103 0.280 RESID 205 (S): N 115.497 115.497 113.809 1.688 RESID 205 (S): HA 4.721 4.721 4.768 -0.047 RESID 205 (S): H 7.223 7.223 8.288 -1.065 RESID 206 (S): N 119.268 119.268 116.401 2.867 RESID 206 (S): HA 3.721 3.721 4.336 -0.615 RESID 206 (S): H 8.290 8.290 8.615 -0.325 RESID 207 (D): N 126.656 126.656 121.906 4.750 RESID 207 (D): H 8.541 8.541 8.152 0.389 RESID 209 (N): N 115.911 115.911 115.668 0.243 RESID 209 (N): HA 4.616 4.616 4.827 -0.211 RESID 209 (N): H 8.374 8.374 7.879 0.495 RESID 210 (A): N 124.929 124.929 122.949 1.980 RESID 210 (A): HA 4.154 4.154 4.404 -0.250 RESID 210 (A): H 8.182 8.182 7.322 0.860 RESID 211 (V): N 130.383 130.383 125.234 5.149 RESID 211 (V): HA 4.250 4.250 3.518 0.732 RESID 211 (V): H 11.554 11.554 9.104 2.450 RESID 212 (M): N 113.319 113.319 114.921 -1.602 RESID 212 (M): H 7.741 7.741 8.717 -0.976 RESID 213 (Y): N 130.006 130.006 124.018 5.988 RESID 213 (Y): H 7.899 7.899 7.507 0.392 RESID 215 (T): N 104.747 104.747 110.057 -5.310 RESID 215 (T): HA 4.404 4.404 4.494 -0.090 RESID 215 (T): H 6.402 6.402 7.281 -0.879 RESID 216 (Y): N 124.699 124.699 126.381 -1.682 RESID 216 (Y): H 8.341 8.341 8.641 -0.300 RESID 217 (G): N 116.288 116.288 113.198 3.090 RESID 217 (G): H 7.685 7.685 7.466 0.219 RESID 218 (N): N 119.920 119.920 118.233 1.687 RESID 218 (N): HA 4.620 4.620 4.276 0.344 RESID 218 (N): H 8.221 8.221 8.616 -0.395 RESID 219 (G): N 109.601 109.601 107.114 2.487 RESID 219 (G): H 8.072 8.072 7.640 0.432 RESID 220 (D): N 123.006 123.006 123.234 -0.228 RESID 220 (D): H 8.280 8.280 8.457 -0.177 RESID 222 (Q): N 116.642 116.642 124.521 -7.879 RESID 222 (Q): H 8.215 8.215 8.761 -0.546 RESID 223 (N): N 118.361 118.361 114.256 4.105 RESID 223 (N): H 7.970 7.970 8.095 -0.125 RESID 225 (K): N 122.215 122.215 125.891 -3.676 RESID 225 (K): HA 4.416 4.416 4.683 -0.267 RESID 225 (K): H 7.656 7.656 7.905 -0.249 RESID 226 (L): N 119.165 119.165 123.027 -3.862 RESID 226 (L): HA 4.088 4.088 4.533 -0.445 RESID 226 (L): H 7.984 7.984 8.451 -0.467 RESID 227 (S): N 120.520 120.520 116.454 4.066 RESID 227 (S): HA 4.676 4.676 4.608 0.068 RESID 227 (S): H 9.646 9.646 9.659 -0.013 RESID 228 (Q): HA 4.674 4.674 4.127 0.547 RESID 229 (D): HA 4.374 4.374 4.631 -0.257 RESID 229 (D): H 8.113 8.113 8.491 -0.378 RESID 230 (D): N 119.878 119.878 119.994 -0.116 RESID 230 (D): HA 4.338 4.338 4.505 -0.167 RESID 230 (D): H 7.397 7.397 7.882 -0.485 RESID 231 (I): N 120.389 120.389 118.971 1.418 RESID 231 (I): HA 3.655 3.655 3.867 -0.212 RESID 231 (I): H 8.100 8.100 7.436 0.664 RESID 232 (K): N 119.084 119.084 118.402 0.682 RESID 232 (K): HA 4.095 4.095 4.045 0.050 RESID 232 (K): H 8.581 8.581 7.451 1.130 RESID 233 (G): N 106.424 106.424 106.635 -0.211 RESID 233 (G): H 8.061 8.061 7.794 0.267 RESID 234 (I): N 125.166 125.166 122.086 3.080 RESID 234 (I): H 8.517 8.517 7.049 1.468 RESID 235 (Q): N 122.969 122.969 119.151 3.818 RESID 235 (Q): HA 4.381 4.381 2.843 1.538 RESID 235 (Q): H 8.291 8.291 8.151 0.140 RESID 236 (K): N 123.770 123.770 118.028 5.742 RESID 236 (K): H 8.035 8.035 7.643 0.392 RESID 237 (L): N 116.854 116.854 119.880 -3.026 RESID 237 (L): HA 3.959 3.959 4.110 -0.151 RESID 237 (L): H 6.886 6.886 7.271 -0.385 RESID 238 (Y): N 112.132 112.132 113.282 -1.150 RESID 238 (Y): HA 4.626 4.626 4.707 -0.081 RESID 238 (Y): H 7.459 7.459 7.031 0.428 RESID 239 (G): N 110.898 110.898 109.434 1.464 RESID 239 (G): H 8.442 8.442 7.575 0.867 RESID 240 (K): N 114.400 114.400 120.204 -5.804 RESID 240 (K): HA 4.804 4.804 4.446 0.358 RESID 240 (K): H 7.865 7.865 8.304 -0.439 RESID 241 (R): N 123.851 123.851 122.771 1.080 RESID 241 (R): H 7.760 7.760 8.611 -0.851 RESID 242 (S): N 135.647 135.647 117.342 18.305 RESID 242 (S): H 9.158 9.158 8.410 0.748 N HA C CA CB H RESID 4 (A): 2.845 ----- ----- ----- ----- -0.104 RESID 5 (G): 3.801 ----- ----- ----- ----- 0.270 RESID 6 (G): -0.089 ----- ----- ----- ----- 0.710 RESID 7 (M): -0.374 ----- ----- ----- ----- 0.553 RESID 8 (S): -0.610 -0.367 ----- ----- ----- 0.282 RESID 9 (E): -1.681 0.100 ----- ----- ----- -0.237 RESID 10 (L): 1.648 ----- ----- ----- ----- -0.002 RESID 11 (Q): 1.819 0.068 ----- ----- ----- 0.159 RESID 12 (W): -0.566 ----- ----- ----- ----- 0.453 RESID 13 (E): 3.444 ----- ----- ----- ----- 0.477 RESID 14 (Q): 2.022 0.412 ----- ----- ----- 0.735 RESID 15 (A): 0.590 0.593 ----- ----- ----- 0.412 RESID 16 (Q): -0.636 0.076 ----- ----- ----- 0.521 RESID 17 (D): -0.116 0.213 ----- ----- ----- 0.349 RESID 18 (Y): 4.492 ----- ----- ----- ----- 0.613 RESID 19 (L): -1.276 -0.046 ----- ----- ----- 0.948 RESID 20 (K): 5.530 -0.037 ----- ----- ----- 0.736 RESID 21 (R): -0.195 -0.272 ----- ----- ----- 0.052 RESID 22 (F): -4.209 ----- ----- ----- ----- -0.167 RESID 23 (Y): 0.376 ----- ----- ----- ----- -0.169 RESID 24 (L): 0.066 -0.350 ----- ----- ----- -0.492 RESID 25 (Y): -4.580 -0.167 ----- ----- ----- -0.604 RESID 26 (D): 2.487 0.043 ----- ----- ----- 0.452 RESID 28 (E): 1.089 0.068 ----- ----- ----- 0.318 RESID 29 (T): 0.646 -0.132 ----- ----- ----- -0.121 RESID 30 (K): -0.955 -0.083 ----- ----- ----- 0.783 RESID 32 (A): -2.536 0.084 ----- ----- ----- -0.430 RESID 33 (N): 1.389 0.213 ----- ----- ----- -0.107 RESID 34 (S): -0.125 0.187 ----- ----- ----- 0.097 RESID 35 (L): 3.107 -0.443 ----- ----- ----- -0.519 RESID 36 (E): -0.286 -0.466 ----- ----- ----- 0.446 RESID 37 (A): -1.915 -0.076 ----- ----- ----- -0.128 RESID 38 (K): 1.272 0.228 ----- ----- ----- 0.342 RESID 39 (L): 2.519 -0.198 ----- ----- ----- 0.562 RESID 40 (K): -0.648 0.629 ----- ----- ----- 0.053 RESID 41 (E): 2.052 -0.096 ----- ----- ----- 0.104 RESID 42 (M): 3.377 -0.513 ----- ----- ----- -0.093 RESID 43 (Q): 0.892 -0.164 ----- ----- ----- 0.065 RESID 44 (K): 1.062 -0.242 ----- ----- ----- 0.353 RESID 45 (F): 2.723 -0.462 ----- ----- ----- 0.556 RESID 46 (F): -2.949 0.136 ----- ----- ----- 0.026 RESID 47 (G): 4.710 ----- ----- ----- ----- 0.230 RESID 48 (L): -1.181 ----- ----- ----- ----- 0.699 RESID 49 (P): ----- -0.161 ----- ----- ----- ----- RESID 50 (I): 4.973 ----- ----- ----- ----- 0.717 RESID 51 (T): -1.325 ----- ----- ----- ----- -0.274 RESID 52 (G): -2.399 ----- ----- ----- ----- -0.181 RESID 53 (M): -3.219 -0.650 ----- ----- ----- -0.107 RESID 54 (L): -4.212 -0.912 ----- ----- ----- -0.834 RESID 55 (N): -1.544 -0.046 ----- ----- ----- -1.638 RESID 56 (S): 6.201 0.109 ----- ----- ----- 0.276 RESID 57 (R): 1.131 0.138 ----- ----- ----- -0.821 RESID 58 (V): 1.096 0.219 ----- ----- ----- -0.270 RESID 59 (I): 2.120 -0.390 ----- ----- ----- -0.580 RESID 60 (E): -1.209 ----- ----- ----- ----- 0.223 RESID 61 (I): 4.623 -0.529 ----- ----- ----- -0.213 RESID 62 (M): 4.379 -0.778 ----- ----- ----- 0.663 RESID 63 (Q): 0.328 -0.134 ----- ----- ----- 0.060 RESID 64 (K): 0.052 -0.077 ----- ----- ----- 0.142 RESID 66 (R): -8.543 -0.399 ----- ----- ----- 0.413 RESID 67 (C): 2.492 -0.164 ----- ----- ----- -1.096 RESID 68 (G): 2.217 ----- ----- ----- ----- 0.601 RESID 69 (V): 10.819 -0.797 ----- ----- ----- 1.854 RESID 71 (D): 0.264 0.080 ----- ----- ----- -0.438 RESID 72 (V): 0.532 0.374 ----- ----- ----- -0.790 RESID 73 (A): -0.198 0.170 ----- ----- ----- 2.370 RESID 74 (E): -3.033 -0.239 ----- ----- ----- 0.040 RESID 75 (Y): 0.851 -0.369 ----- ----- ----- 0.494 RESID 76 (S): -3.329 ----- ----- ----- ----- -1.179 RESID 77 (L): 4.621 -0.010 ----- ----- ----- -0.512 RESID 78 (F): -5.311 0.674 ----- ----- ----- 0.461 RESID 79 (P): ----- 0.153 ----- ----- ----- ----- RESID 80 (N): -2.088 -0.171 ----- ----- ----- -0.066 RESID 81 (S): ----- -0.213 ----- ----- ----- ----- RESID 83 (K): 2.107 -0.522 ----- ----- ----- 0.123 RESID 84 (W): -0.728 -0.513 ----- ----- ----- -0.749 RESID 85 (T): -4.735 0.231 ----- ----- ----- 0.889 RESID 86 (S): 1.358 0.382 ----- ----- ----- 0.698 RESID 87 (K): -2.094 -0.055 ----- ----- ----- -0.378 RESID 88 (V): 7.102 0.148 ----- ----- ----- 0.047 RESID 89 (V): 6.762 -0.539 ----- ----- ----- -0.502 RESID 90 (T): 0.343 0.052 ----- ----- ----- 0.459 RESID 91 (Y): -1.217 0.021 ----- ----- ----- 0.267 RESID 92 (R): -0.700 -0.144 ----- ----- ----- -0.720 RESID 93 (I): 4.620 -0.096 ----- ----- ----- 0.080 RESID 94 (V): 3.752 -0.397 ----- ----- ----- 0.585 RESID 95 (S): -2.384 -0.195 ----- ----- ----- -0.198 RESID 96 (Y): -3.031 ----- ----- ----- ----- -0.273 RESID 98 (R): 2.368 0.013 ----- ----- ----- 0.246 RESID 99 (D): 1.538 -0.240 ----- ----- ----- 1.040 RESID 100 (L): -4.062 0.315 ----- ----- ----- -0.398 RESID 102 (H): ----- 0.076 ----- ----- ----- ----- RESID 103 (I): 0.190 0.297 ----- ----- ----- 0.250 RESID 104 (T): 1.950 -0.074 ----- ----- ----- -0.485 RESID 105 (V): 1.268 0.123 ----- ----- ----- 0.023 RESID 106 (D): 1.034 ----- ----- ----- ----- 0.379 RESID 107 (R): 1.767 0.072 ----- ----- ----- 0.701 RESID 108 (L): 2.341 0.190 ----- ----- ----- 0.225 RESID 109 (V): 0.148 -0.167 ----- ----- ----- 0.588 RESID 110 (S): -2.843 0.474 ----- ----- ----- -1.188 RESID 111 (K): 1.574 0.060 ----- ----- ----- 0.480 RESID 112 (A): 2.056 0.423 ----- ----- ----- 0.748 RESID 113 (L): -2.027 0.129 ----- ----- ----- -0.115 RESID 114 (N): 1.107 -0.103 ----- ----- ----- 0.236 RESID 115 (M): 2.562 -0.186 ----- ----- ----- 0.630 RESID 116 (W): -0.420 0.062 ----- ----- ----- -0.754 RESID 117 (G): -1.821 ----- ----- ----- ----- 1.115 RESID 118 (K): -2.016 0.048 ----- ----- ----- 0.074 RESID 119 (E): -2.636 0.477 ----- ----- ----- 0.015 RESID 120 (I): -9.468 0.748 ----- ----- ----- -0.081 RESID 121 (P): ----- 0.003 ----- ----- ----- ----- RESID 122 (L): -1.339 -0.168 ----- ----- ----- -1.599 RESID 123 (H): -1.031 -0.103 ----- ----- ----- -0.718 RESID 124 (F): -4.120 0.610 ----- ----- ----- 0.445 RESID 125 (R): -1.938 0.077 ----- ----- ----- -0.242 RESID 126 (K): 3.167 -0.503 ----- ----- ----- -0.175 RESID 127 (V): -1.031 0.231 ----- ----- ----- 0.464 RESID 128 (V): 1.122 -0.133 ----- ----- ----- 0.125 RESID 129 (W): -0.902 -0.011 ----- ----- ----- -0.249 RESID 130 (G): -1.904 ----- ----- ----- ----- 0.624 RESID 131 (T): 2.823 -0.280 ----- ----- ----- 0.062 RESID 132 (A): 0.449 -0.054 ----- ----- ----- -0.235 RESID 133 (D): -0.168 -0.177 ----- ----- ----- -0.201 RESID 134 (I): 3.122 -0.048 ----- ----- ----- 0.917 RESID 135 (M): -0.497 -0.046 ----- ----- ----- -0.808 RESID 136 (I): 0.305 0.924 ----- ----- ----- 0.360 RESID 137 (G): -1.636 ----- ----- ----- ----- 0.097 RESID 138 (F): -1.661 -0.069 ----- ----- ----- -0.790 RESID 139 (A): -1.356 0.122 ----- ----- ----- -0.409 RESID 140 (R): -1.243 0.369 ----- ----- ----- 0.061 RESID 141 (G): -1.194 ----- ----- ----- ----- 0.666 RESID 143 (H): 6.920 ----- ----- ----- ----- 1.648 RESID 145 (D): -1.285 0.260 ----- ----- ----- -1.405 RESID 146 (S): ----- -0.388 ----- ----- ----- 0.810 RESID 147 (Y): -2.601 0.516 ----- ----- ----- -1.498 RESID 149 (F): 0.223 ----- ----- ----- ----- -0.515 RESID 150 (D): 2.124 0.173 ----- ----- ----- -0.177 RESID 151 (G): 3.637 ----- ----- ----- ----- 1.113 RESID 152 (P): ----- -0.521 ----- ----- ----- ----- RESID 153 (G): 2.536 ----- ----- ----- ----- 3.322 RESID 154 (N): -3.587 -0.103 ----- ----- ----- 0.671 RESID 155 (T): 2.710 1.466 ----- ----- ----- 0.801 RESID 156 (L): -2.567 0.382 ----- ----- ----- -0.572 RESID 157 (A): 0.206 0.190 ----- ----- ----- 0.065 RESID 158 (H): -3.206 -0.462 ----- ----- ----- 0.002 RESID 159 (A): -2.126 -0.089 ----- ----- ----- -2.148 RESID 160 (F): -1.691 -0.219 ----- ----- ----- -0.418 RESID 161 (A): -2.124 0.096 ----- ----- ----- -0.464 RESID 162 (P): ----- -1.696 ----- ----- ----- ----- RESID 163 (G): -3.149 ----- ----- ----- ----- -1.728 RESID 165 (G): ----- ----- ----- ----- ----- 0.325 RESID 166 (L): ----- 0.192 ----- ----- ----- ----- RESID 167 (G): 0.157 ----- ----- ----- ----- 0.439 RESID 168 (G): 13.334 ----- ----- ----- ----- -0.115 RESID 169 (D): 1.456 ----- ----- ----- ----- 0.757 RESID 170 (A): -6.053 -0.181 ----- ----- ----- 0.376 RESID 171 (H): -0.079 0.843 ----- ----- ----- 0.436 RESID 172 (F): -2.029 ----- ----- ----- ----- -0.537 RESID 173 (D): 3.330 -1.286 ----- ----- ----- -1.071 RESID 174 (E): 7.936 ----- ----- ----- ----- 0.544 RESID 175 (D): -1.526 0.315 ----- ----- ----- 0.896 RESID 176 (E): -2.463 ----- ----- ----- ----- -1.030 RESID 177 (R): -0.764 0.195 ----- ----- ----- -0.835 RESID 178 (W): 2.450 -0.280 ----- ----- ----- 0.148 RESID 179 (T): -3.244 0.305 ----- ----- ----- 0.265 RESID 180 (D): -0.766 -0.493 ----- ----- ----- -0.221 RESID 181 (G): 1.326 ----- ----- ----- ----- 0.139 RESID 182 (S): -1.574 0.095 ----- ----- ----- 0.184 RESID 183 (S): 3.250 ----- ----- ----- ----- -0.527 RESID 184 (L): 0.626 0.034 ----- ----- ----- 0.383 RESID 185 (G): 1.863 ----- ----- ----- ----- 0.758 RESID 186 (I): 0.970 0.373 ----- ----- ----- 0.676 RESID 187 (N): 2.618 -0.498 ----- ----- ----- 0.394 RESID 188 (F): 1.037 0.051 ----- ----- ----- 0.037 RESID 189 (L): 0.258 0.143 ----- ----- ----- -0.040 RESID 191 (A): -0.425 -0.195 ----- ----- ----- -0.347 RESID 192 (A): 0.336 0.063 ----- ----- ----- 1.228 RESID 193 (T): 3.964 -0.060 ----- ----- ----- 0.783 RESID 194 (H): -2.138 -0.184 ----- ----- ----- 0.029 RESID 195 (A): 0.734 0.017 ----- ----- ----- 0.594 RESID 196 (L): -2.624 -0.061 ----- ----- ----- 1.064 RESID 197 (G): 1.472 ----- ----- ----- ----- -0.642 RESID 198 (H): 2.178 0.584 ----- ----- ----- -0.118 RESID 199 (S): 4.434 0.015 ----- ----- ----- 0.161 RESID 200 (L): -4.454 ----- ----- ----- ----- -0.280 RESID 201 (G): 3.601 ----- ----- ----- ----- 0.799 RESID 202 (M): -1.118 0.496 ----- ----- ----- 0.627 RESID 203 (G): 1.463 ----- ----- ----- ----- 0.335 RESID 204 (H): 0.243 0.497 ----- ----- ----- 0.280 RESID 205 (S): 1.688 -0.047 ----- ----- ----- -1.065 RESID 206 (S): 2.867 -0.615 ----- ----- ----- -0.325 RESID 207 (D): 4.750 ----- ----- ----- ----- 0.389 RESID 209 (N): 0.243 -0.211 ----- ----- ----- 0.495 RESID 210 (A): 1.980 -0.250 ----- ----- ----- 0.860 RESID 211 (V): 5.149 0.732 ----- ----- ----- 2.450 RESID 212 (M): -1.602 ----- ----- ----- ----- -0.976 RESID 213 (Y): 5.988 ----- ----- ----- ----- 0.392 RESID 215 (T): -5.310 -0.090 ----- ----- ----- -0.879 RESID 216 (Y): -1.682 ----- ----- ----- ----- -0.300 RESID 217 (G): 3.090 ----- ----- ----- ----- 0.219 RESID 218 (N): 1.687 0.344 ----- ----- ----- -0.395 RESID 219 (G): 2.487 ----- ----- ----- ----- 0.432 RESID 220 (D): -0.228 ----- ----- ----- ----- -0.177 RESID 222 (Q): -7.879 ----- ----- ----- ----- -0.546 RESID 223 (N): 4.105 ----- ----- ----- ----- -0.125 RESID 225 (K): -3.676 -0.267 ----- ----- ----- -0.249 RESID 226 (L): -3.862 -0.445 ----- ----- ----- -0.467 RESID 227 (S): 4.066 0.068 ----- ----- ----- -0.013 RESID 228 (Q): ----- 0.547 ----- ----- ----- ----- RESID 229 (D): ----- -0.257 ----- ----- ----- -0.378 RESID 230 (D): -0.116 -0.167 ----- ----- ----- -0.485 RESID 231 (I): 1.418 -0.212 ----- ----- ----- 0.664 RESID 232 (K): 0.682 0.050 ----- ----- ----- 1.130 RESID 233 (G): -0.211 ----- ----- ----- ----- 0.267 RESID 234 (I): 3.080 ----- ----- ----- ----- 1.468 RESID 235 (Q): 3.818 1.538 ----- ----- ----- 0.140 RESID 236 (K): 5.742 ----- ----- ----- ----- 0.392 RESID 237 (L): -3.026 -0.151 ----- ----- ----- -0.385 RESID 238 (Y): -1.150 -0.081 ----- ----- ----- 0.428 RESID 239 (G): 1.464 ----- ----- ----- ----- 0.867 RESID 240 (K): -5.804 0.358 ----- ----- ----- -0.439 RESID 241 (R): 1.080 ----- ----- ----- ----- -0.851 RESID 242 (S): 18.305 ----- ----- ----- ----- 0.748 DATA CS_STAT_INFO N RMS: 3.353 ppm Count: 212 Average Difference: -0.483 +/- 3.326 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 205 Average Difference: 0.014 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.702 ppm Count: 215 Average Difference: -0.096 +/- 0.697 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 124.555 -2.865 RESID 3 (E): H 8.332 8.332 9.058 -0.726 RESID 4 (A): N 124.526 124.526 119.383 5.143 RESID 4 (A): H 8.111 8.111 8.346 -0.235 RESID 5 (G): N 108.229 108.229 104.780 3.449 RESID 5 (G): H 8.286 8.286 7.462 0.824 RESID 6 (G): N 108.867 108.867 108.531 0.336 RESID 6 (G): H 8.239 8.239 7.608 0.631 RESID 7 (M): N 119.984 119.984 120.267 -0.283 RESID 7 (M): H 8.044 8.044 7.473 0.571 RESID 8 (S): N 118.771 118.771 119.192 -0.421 RESID 8 (S): HA 4.239 4.239 4.479 -0.240 RESID 8 (S): H 8.738 8.738 8.488 0.250 RESID 9 (E): N 122.551 122.551 128.212 -5.661 RESID 9 (E): HA 4.252 4.252 4.201 0.051 RESID 9 (E): H 8.919 8.919 8.962 -0.043 RESID 10 (L): N 120.638 120.638 120.844 -0.206 RESID 10 (L): H 8.017 8.017 7.475 0.542 RESID 11 (Q): N 119.889 119.889 119.368 0.521 RESID 11 (Q): HA 4.134 4.134 4.042 0.092 RESID 11 (Q): H 7.807 7.807 7.896 -0.089 RESID 12 (W): N 120.951 120.951 121.557 -0.606 RESID 12 (W): H 8.202 8.202 7.767 0.435 RESID 13 (E): N 121.870 121.870 119.782 2.088 RESID 13 (E): H 8.436 8.436 8.020 0.416 RESID 14 (Q): N 120.646 120.646 119.021 1.625 RESID 14 (Q): HA 4.169 4.169 3.682 0.487 RESID 14 (Q): H 8.159 8.159 7.980 0.179 RESID 15 (A): N 123.216 123.216 121.640 1.576 RESID 15 (A): HA 4.338 4.338 3.881 0.457 RESID 15 (A): H 8.355 8.355 7.714 0.641 RESID 16 (Q): N 117.766 117.766 117.493 0.273 RESID 16 (Q): HA 3.705 3.705 3.725 -0.020 RESID 16 (Q): H 8.440 8.440 8.350 0.090 RESID 17 (D): N 120.090 120.090 118.971 1.119 RESID 17 (D): HA 4.463 4.463 4.419 0.044 RESID 17 (D): H 7.899 7.899 7.392 0.507 RESID 18 (Y): N 122.296 122.296 119.314 2.982 RESID 18 (Y): H 8.264 8.264 8.087 0.177 RESID 19 (L): N 117.675 117.675 120.587 -2.912 RESID 19 (L): HA 4.125 4.125 4.244 -0.119 RESID 19 (L): H 8.687 8.687 8.067 0.620 RESID 20 (K): N 124.620 124.620 118.582 6.038 RESID 20 (K): HA 4.143 4.143 4.155 -0.012 RESID 20 (K): H 8.790 8.790 8.193 0.597 RESID 21 (R): N 117.608 117.608 116.894 0.714 RESID 21 (R): HA 3.697 3.697 4.162 -0.465 RESID 21 (R): H 7.835 7.835 7.525 0.310 RESID 22 (F): N 112.136 112.136 117.819 -5.683 RESID 22 (F): H 8.003 8.003 7.945 0.058 RESID 23 (Y): N 116.244 116.244 115.720 0.524 RESID 23 (Y): H 7.678 7.678 7.744 -0.066 RESID 24 (L): N 115.582 115.582 116.118 -0.536 RESID 24 (L): HA 4.135 4.135 4.495 -0.360 RESID 24 (L): H 7.238 7.238 7.961 -0.723 RESID 25 (Y): N 119.996 119.996 125.327 -5.331 RESID 25 (Y): HA 4.405 4.405 4.523 -0.118 RESID 25 (Y): H 7.826 7.826 8.480 -0.654 RESID 26 (D): N 129.292 129.292 125.489 3.803 RESID 26 (D): HA 4.461 4.461 4.642 -0.181 RESID 26 (D): H 8.121 8.121 7.753 0.368 RESID 28 (E): N 122.115 122.115 121.149 0.966 RESID 28 (E): HA 4.281 4.281 4.204 0.077 RESID 28 (E): H 8.262 8.262 8.465 -0.203 RESID 29 (T): N 114.171 114.171 112.846 1.325 RESID 29 (T): HA 4.222 4.222 4.175 0.047 RESID 29 (T): H 7.496 7.496 7.718 -0.222 RESID 30 (K): N 123.019 123.019 123.260 -0.241 RESID 30 (K): HA 4.218 4.218 3.968 0.250 RESID 30 (K): H 8.154 8.154 7.375 0.779 RESID 32 (A): N 126.481 126.481 127.225 -0.744 RESID 32 (A): HA 4.250 4.250 4.087 0.163 RESID 32 (A): H 8.424 8.424 8.816 -0.392 RESID 33 (N): N 116.834 116.834 114.925 1.909 RESID 33 (N): HA 4.698 4.698 4.797 -0.099 RESID 33 (N): H 8.312 8.312 9.020 -0.708 RESID 34 (S): N 116.960 116.960 117.624 -0.664 RESID 34 (S): HA 4.522 4.522 4.406 0.116 RESID 34 (S): H 8.112 8.112 7.716 0.396 RESID 35 (L): N 125.335 125.335 124.061 1.274 RESID 35 (L): HA 3.551 3.551 4.007 -0.456 RESID 35 (L): H 8.324 8.324 8.657 -0.333 RESID 36 (E): N 119.302 119.302 118.991 0.311 RESID 36 (E): HA 3.943 3.943 4.121 -0.178 RESID 36 (E): H 8.239 8.239 8.125 0.114 RESID 37 (A): N 120.683 120.683 122.039 -1.356 RESID 37 (A): HA 4.047 4.047 4.027 0.020 RESID 37 (A): H 7.898 7.898 7.844 0.054 RESID 38 (K): N 119.470 119.470 118.695 0.775 RESID 38 (K): HA 4.333 4.333 4.020 0.313 RESID 38 (K): H 8.217 8.217 7.517 0.700 RESID 39 (L): N 122.664 122.664 119.230 3.434 RESID 39 (L): HA 3.914 3.914 4.141 -0.227 RESID 39 (L): H 8.658 8.658 7.725 0.933 RESID 40 (K): N 118.301 118.301 119.846 -1.545 RESID 40 (K): HA 4.673 4.673 4.014 0.659 RESID 40 (K): H 8.221 8.221 8.543 -0.322 RESID 41 (E): N 121.462 121.462 120.144 1.318 RESID 41 (E): HA 4.068 4.068 4.117 -0.049 RESID 41 (E): H 7.736 7.736 8.423 -0.687 RESID 42 (M): N 123.761 123.761 117.941 5.820 RESID 42 (M): HA 4.046 4.046 4.182 -0.136 RESID 42 (M): H 7.672 7.672 7.708 -0.036 RESID 43 (Q): N 120.035 120.035 118.859 1.176 RESID 43 (Q): HA 3.796 3.796 4.125 -0.329 RESID 43 (Q): H 8.904 8.904 7.762 1.142 RESID 44 (K): N 119.131 119.131 121.298 -2.167 RESID 44 (K): HA 4.052 4.052 4.177 -0.125 RESID 44 (K): H 8.511 8.511 8.247 0.264 RESID 45 (F): N 123.544 123.544 116.772 6.772 RESID 45 (F): HA 3.850 3.850 4.357 -0.507 RESID 45 (F): H 8.438 8.438 8.148 0.290 RESID 46 (F): N 112.789 112.789 117.442 -4.653 RESID 46 (F): HA 4.582 4.582 4.938 -0.356 RESID 46 (F): H 8.273 8.273 7.542 0.731 RESID 47 (G): N 110.408 110.408 107.572 2.836 RESID 47 (G): H 7.922 7.922 7.776 0.146 RESID 48 (L): N 121.853 121.853 122.744 -0.891 RESID 48 (L): H 8.747 8.747 8.057 0.690 RESID 49 (P): HA 4.201 4.201 4.309 -0.108 RESID 50 (I): N 127.000 127.000 121.391 5.609 RESID 50 (I): H 8.529 8.529 7.829 0.700 RESID 51 (T): N 116.519 116.519 119.960 -3.441 RESID 51 (T): H 7.980 7.980 8.400 -0.420 RESID 52 (G): N 112.725 112.725 115.798 -3.073 RESID 52 (G): H 9.483 9.483 9.405 0.078 RESID 53 (M): N 116.735 116.735 119.654 -2.919 RESID 53 (M): HA 4.044 4.044 4.812 -0.768 RESID 53 (M): H 7.969 7.969 8.009 -0.040 RESID 54 (L): N 122.602 122.602 128.449 -5.847 RESID 54 (L): HA 3.706 3.706 4.716 -1.010 RESID 54 (L): H 7.926 7.926 8.756 -0.830 RESID 55 (N): N 115.755 115.755 118.430 -2.675 RESID 55 (N): HA 4.740 4.740 4.861 -0.121 RESID 55 (N): H 6.555 6.555 8.833 -2.278 RESID 56 (S): N 121.450 121.450 114.064 7.386 RESID 56 (S): HA 4.662 4.662 4.897 -0.235 RESID 56 (S): H 8.205 8.205 7.988 0.217 RESID 57 (R): N 123.219 123.219 122.600 0.619 RESID 57 (R): HA 4.206 4.206 3.868 0.338 RESID 57 (R): H 7.883 7.883 8.721 -0.838 RESID 58 (V): N 118.843 118.843 117.897 0.946 RESID 58 (V): HA 3.300 3.300 3.423 -0.123 RESID 58 (V): H 7.594 7.594 7.875 -0.281 RESID 59 (I): N 119.212 119.212 116.384 2.828 RESID 59 (I): HA 3.469 3.469 4.158 -0.689 RESID 59 (I): H 7.326 7.326 7.922 -0.596 RESID 60 (E): N 119.544 119.544 121.536 -1.992 RESID 60 (E): H 7.880 7.880 7.398 0.482 RESID 61 (I): N 118.812 118.812 116.453 2.359 RESID 61 (I): HA 3.442 3.442 3.833 -0.391 RESID 61 (I): H 7.217 7.217 7.538 -0.321 RESID 62 (M): N 120.202 120.202 116.353 3.849 RESID 62 (M): HA 3.419 3.419 4.236 -0.817 RESID 62 (M): H 7.820 7.820 7.141 0.679 RESID 63 (Q): N 116.274 116.274 117.347 -1.073 RESID 63 (Q): HA 4.241 4.241 4.223 0.018 RESID 63 (Q): H 7.442 7.442 7.726 -0.284 RESID 64 (K): N 121.450 121.450 120.618 0.832 RESID 64 (K): HA 4.499 4.499 4.225 0.274 RESID 64 (K): H 7.474 7.474 7.343 0.131 RESID 66 (R): N 113.173 113.173 122.261 -9.088 RESID 66 (R): HA 4.439 4.439 4.754 -0.315 RESID 66 (R): H 8.151 8.151 8.265 -0.114 RESID 67 (C): N 121.794 121.794 123.130 -1.336 RESID 67 (C): HA 4.420 4.420 4.785 -0.365 RESID 67 (C): H 7.709 7.709 9.376 -1.667 RESID 68 (G): N 116.255 116.255 118.096 -1.841 RESID 68 (G): H 9.707 9.707 8.716 0.991 RESID 69 (V): N 126.541 126.541 115.132 11.409 RESID 69 (V): HA 3.807 3.807 4.731 -0.924 RESID 69 (V): H 9.118 9.118 7.426 1.692 RESID 71 (D): N 119.114 119.114 118.963 0.151 RESID 71 (D): HA 4.483 4.483 4.446 0.037 RESID 71 (D): H 8.067 8.067 8.523 -0.456 RESID 72 (V): N 112.988 112.988 116.991 -4.003 RESID 72 (V): HA 4.281 4.281 3.548 0.733 RESID 72 (V): H 6.438 6.438 7.577 -1.139 RESID 73 (A): N 125.902 125.902 128.770 -2.868 RESID 73 (A): HA 4.267 4.267 4.209 0.058 RESID 73 (A): H 8.171 8.171 6.402 1.769 RESID 74 (E): N 120.835 120.835 121.859 -1.024 RESID 74 (E): HA 4.083 4.083 4.420 -0.337 RESID 74 (E): H 8.385 8.385 8.764 -0.379 RESID 75 (Y): N 121.820 121.820 120.078 1.742 RESID 75 (Y): HA 4.394 4.394 4.746 -0.352 RESID 75 (Y): H 8.102 8.102 7.351 0.751 RESID 76 (S): N 117.881 117.881 117.963 -0.082 RESID 76 (S): H 7.718 7.718 8.788 -1.070 RESID 77 (L): N 123.835 123.835 123.894 -0.059 RESID 77 (L): HA 4.092 4.092 4.141 -0.049 RESID 77 (L): H 8.033 8.033 8.551 -0.518 RESID 78 (F): N 118.893 118.893 123.794 -4.901 RESID 78 (F): HA 4.845 4.845 4.589 0.256 RESID 78 (F): H 7.822 7.822 7.822 -0.000 RESID 79 (P): HA 4.331 4.331 4.339 -0.008 RESID 80 (N): N 118.184 118.184 118.979 -0.795 RESID 80 (N): HA 4.680 4.680 4.904 -0.224 RESID 80 (N): H 8.106 8.106 8.183 -0.077 RESID 81 (S): HA 4.636 4.636 4.914 -0.278 RESID 83 (K): N 114.696 114.696 115.262 -0.566 RESID 83 (K): HA 4.223 4.223 4.698 -0.475 RESID 83 (K): H 7.361 7.361 7.362 -0.001 RESID 84 (W): N 122.459 122.459 122.874 -0.415 RESID 84 (W): HA 4.003 4.003 4.600 -0.597 RESID 84 (W): H 8.020 8.020 8.695 -0.675 RESID 85 (T): N 113.482 113.482 120.486 -7.004 RESID 85 (T): HA 4.586 4.586 4.406 0.180 RESID 85 (T): H 8.833 8.833 7.697 1.136 RESID 86 (S): N 117.316 117.316 117.059 0.257 RESID 86 (S): HA 4.665 4.665 4.223 0.442 RESID 86 (S): H 7.724 7.724 7.189 0.535 RESID 87 (K): N 120.411 120.411 123.563 -3.152 RESID 87 (K): HA 4.139 4.139 4.228 -0.089 RESID 87 (K): H 8.312 8.312 8.630 -0.318 RESID 88 (V): N 117.674 117.674 112.201 5.473 RESID 88 (V): HA 4.651 4.651 4.513 0.138 RESID 88 (V): H 7.425 7.425 7.544 -0.119 RESID 89 (V): N 131.493 131.493 127.367 4.126 RESID 89 (V): HA 4.141 4.141 4.364 -0.223 RESID 89 (V): H 8.574 8.574 9.061 -0.487 RESID 90 (T): N 118.245 118.245 119.665 -1.420 RESID 90 (T): HA 5.627 5.627 5.433 0.194 RESID 90 (T): H 9.021 9.021 8.570 0.451 RESID 91 (Y): N 118.267 118.267 120.747 -2.480 RESID 91 (Y): HA 5.674 5.674 5.556 0.118 RESID 91 (Y): H 8.555 8.555 8.661 -0.106 RESID 92 (R): N 120.260 120.260 121.155 -0.895 RESID 92 (R): HA 4.646 4.646 4.823 -0.177 RESID 92 (R): H 8.513 8.513 8.183 0.330 RESID 93 (I): N 128.361 128.361 124.575 3.786 RESID 93 (I): HA 4.619 4.619 4.720 -0.101 RESID 93 (I): H 8.878 8.878 8.826 0.052 RESID 94 (V): N 126.374 126.374 122.321 4.053 RESID 94 (V): HA 4.000 4.000 4.448 -0.448 RESID 94 (V): H 9.492 9.492 8.643 0.849 RESID 95 (S): N 113.303 113.303 115.061 -1.758 RESID 95 (S): HA 4.705 4.705 4.702 0.003 RESID 95 (S): H 7.431 7.431 7.657 -0.226 RESID 96 (Y): N 117.054 117.054 118.240 -1.186 RESID 96 (Y): H 8.255 8.255 7.914 0.341 RESID 98 (R): N 128.445 128.445 124.854 3.591 RESID 98 (R): HA 4.338 4.338 4.369 -0.031 RESID 98 (R): H 8.964 8.964 8.699 0.265 RESID 99 (D): N 120.412 120.412 118.625 1.787 RESID 99 (D): HA 4.335 4.335 4.569 -0.234 RESID 99 (D): H 8.695 8.695 7.761 0.934 RESID 100 (L): N 116.851 116.851 120.059 -3.208 RESID 100 (L): HA 4.933 4.933 4.648 0.285 RESID 100 (L): H 6.902 6.902 7.281 -0.379 RESID 102 (H): HA 4.167 4.167 4.040 0.127 RESID 103 (I): N 115.469 115.469 115.548 -0.079 RESID 103 (I): HA 4.173 4.173 3.900 0.273 RESID 103 (I): H 8.296 8.296 8.082 0.214 RESID 104 (T): N 119.413 119.413 112.872 6.541 RESID 104 (T): HA 4.019 4.019 4.046 -0.027 RESID 104 (T): H 6.915 6.915 7.760 -0.845 RESID 105 (V): N 123.232 123.232 122.733 0.499 RESID 105 (V): HA 3.414 3.414 3.455 -0.041 RESID 105 (V): H 7.379 7.379 7.501 -0.122 RESID 106 (D): N 120.160 120.160 119.799 0.361 RESID 106 (D): H 8.615 8.615 8.012 0.603 RESID 107 (R): N 121.041 121.041 118.340 2.701 RESID 107 (R): HA 4.090 4.090 4.034 0.056 RESID 107 (R): H 8.372 8.372 7.580 0.792 RESID 108 (L): N 121.644 121.644 119.506 2.138 RESID 108 (L): HA 4.253 4.253 4.148 0.105 RESID 108 (L): H 8.768 8.768 7.715 1.053 RESID 109 (V): N 120.347 120.347 121.223 -0.876 RESID 109 (V): HA 3.371 3.371 3.309 0.062 RESID 109 (V): H 8.762 8.762 8.736 0.026 RESID 110 (S): N 112.949 112.949 115.027 -2.078 RESID 110 (S): HA 4.270 4.270 3.734 0.536 RESID 110 (S): H 7.605 7.605 8.255 -0.650 RESID 111 (K): N 122.434 122.434 121.194 1.240 RESID 111 (K): HA 4.042 4.042 3.946 0.096 RESID 111 (K): H 8.146 8.146 8.281 -0.135 RESID 112 (A): N 124.099 124.099 121.530 2.569 RESID 112 (A): HA 4.077 4.077 3.649 0.428 RESID 112 (A): H 8.270 8.270 7.476 0.794 RESID 113 (L): N 116.251 116.251 117.621 -1.370 RESID 113 (L): HA 3.722 3.722 3.548 0.174 RESID 113 (L): H 8.019 8.019 7.526 0.493 RESID 114 (N): N 116.659 116.659 117.144 -0.485 RESID 114 (N): HA 4.529 4.529 4.565 -0.036 RESID 114 (N): H 8.197 8.197 7.936 0.261 RESID 115 (M): N 122.118 122.118 120.122 1.996 RESID 115 (M): HA 4.013 4.013 4.276 -0.263 RESID 115 (M): H 7.918 7.918 7.801 0.117 RESID 116 (W): N 117.117 117.117 117.967 -0.850 RESID 116 (W): HA 4.510 4.510 4.384 0.126 RESID 116 (W): H 6.773 6.773 8.322 -1.549 RESID 117 (G): N 104.656 104.656 105.121 -0.465 RESID 117 (G): H 9.305 9.305 7.746 1.559 RESID 118 (K): N 118.567 118.567 120.547 -1.980 RESID 118 (K): HA 4.177 4.177 4.337 -0.160 RESID 118 (K): H 7.947 7.947 7.629 0.318 RESID 119 (E): N 113.899 113.899 117.118 -3.219 RESID 119 (E): HA 4.808 4.808 4.322 0.486 RESID 119 (E): H 7.773 7.773 8.345 -0.572 RESID 120 (I): N 111.215 111.215 118.293 -7.078 RESID 120 (I): HA 5.321 5.321 4.616 0.705 RESID 120 (I): H 7.528 7.528 7.504 0.024 RESID 121 (P): HA 4.621 4.621 4.504 0.117 RESID 122 (L): N 121.481 121.481 118.553 2.928 RESID 122 (L): HA 4.292 4.292 4.567 -0.275 RESID 122 (L): H 6.815 6.815 7.789 -0.974 RESID 123 (H): N 120.769 120.769 121.335 -0.566 RESID 123 (H): HA 4.592 4.592 4.936 -0.344 RESID 123 (H): H 7.709 7.709 8.312 -0.603 RESID 124 (F): N 120.530 120.530 120.283 0.247 RESID 124 (F): HA 5.812 5.812 5.068 0.744 RESID 124 (F): H 8.306 8.306 7.505 0.801 RESID 125 (R): N 123.891 123.891 122.991 0.900 RESID 125 (R): HA 4.653 4.653 4.648 0.005 RESID 125 (R): H 8.408 8.408 8.855 -0.447 RESID 126 (K): N 130.178 130.178 127.304 2.874 RESID 126 (K): HA 3.361 3.361 3.803 -0.442 RESID 126 (K): H 8.468 8.468 8.636 -0.168 RESID 127 (V): N 125.180 125.180 127.402 -2.222 RESID 127 (V): HA 4.508 4.508 4.351 0.157 RESID 127 (V): H 8.679 8.679 8.176 0.503 RESID 128 (V): N 117.584 117.584 120.550 -2.966 RESID 128 (V): HA 4.286 4.286 4.440 -0.154 RESID 128 (V): H 8.469 8.469 8.379 0.090 RESID 129 (W): N 119.805 119.805 121.890 -2.085 RESID 129 (W): HA 4.686 4.686 4.705 -0.019 RESID 129 (W): H 7.447 7.447 7.738 -0.291 RESID 130 (G): N 109.844 109.844 112.270 -2.426 RESID 130 (G): H 8.072 8.072 7.575 0.497 RESID 131 (T): N 116.125 116.125 111.839 4.286 RESID 131 (T): HA 4.123 4.123 4.347 -0.224 RESID 131 (T): H 8.196 8.196 7.943 0.253 RESID 132 (A): N 129.613 129.613 130.954 -1.341 RESID 132 (A): HA 4.511 4.511 4.416 0.095 RESID 132 (A): H 7.919 7.919 8.149 -0.230 RESID 133 (D): N 123.004 123.004 123.227 -0.223 RESID 133 (D): HA 4.442 4.442 4.580 -0.138 RESID 133 (D): H 8.248 8.248 8.652 -0.404 RESID 134 (I): N 125.478 125.478 122.477 3.001 RESID 134 (I): HA 4.093 4.093 4.062 0.031 RESID 134 (I): H 8.804 8.804 8.317 0.487 RESID 135 (M): N 127.471 127.471 127.794 -0.323 RESID 135 (M): HA 5.194 5.194 5.228 -0.034 RESID 135 (M): H 7.437 7.437 8.879 -1.442 RESID 136 (I): N 125.040 125.040 125.255 -0.215 RESID 136 (I): HA 5.577 5.577 4.454 1.123 RESID 136 (I): H 9.085 9.085 8.314 0.771 RESID 137 (G): N 112.059 112.059 114.632 -2.573 RESID 137 (G): H 8.568 8.568 8.445 0.123 RESID 138 (F): N 119.447 119.447 121.150 -1.703 RESID 138 (F): HA 5.454 5.454 5.291 0.163 RESID 138 (F): H 7.861 7.861 7.910 -0.049 RESID 139 (A): N 123.657 123.657 126.865 -3.208 RESID 139 (A): HA 4.735 4.735 4.778 -0.043 RESID 139 (A): H 8.939 8.939 9.029 -0.090 RESID 140 (R): N 118.688 118.688 119.902 -1.214 RESID 140 (R): HA 5.074 5.074 4.756 0.318 RESID 140 (R): H 8.563 8.563 8.625 -0.062 RESID 141 (G): N 108.964 108.964 107.137 1.827 RESID 141 (G): H 9.018 9.018 8.689 0.329 RESID 143 (H): N 120.218 120.218 113.163 7.055 RESID 143 (H): H 8.998 8.998 7.800 1.198 RESID 145 (D): N 117.684 117.684 119.304 -1.620 RESID 145 (D): HA 4.700 4.700 4.447 0.253 RESID 145 (D): H 7.088 7.088 8.668 -1.580 RESID 146 (S): HA 4.140 4.140 4.414 -0.274 RESID 146 (S): H 8.220 8.220 7.260 0.960 RESID 147 (Y): N 120.867 120.867 125.574 -4.707 RESID 147 (Y): HA 4.788 4.788 4.273 0.515 RESID 147 (Y): H 7.459 7.459 8.754 -1.295 RESID 149 (F): N 120.630 120.630 122.954 -2.324 RESID 149 (F): H 8.018 8.018 8.659 -0.641 RESID 150 (D): N 115.626 115.626 114.758 0.868 RESID 150 (D): HA 4.843 4.843 4.330 0.513 RESID 150 (D): H 7.543 7.543 7.901 -0.358 RESID 151 (G): N 110.700 110.700 105.936 4.764 RESID 151 (G): H 9.074 9.074 8.691 0.383 RESID 152 (P): HA 4.026 4.026 4.245 -0.219 RESID 153 (G): N 118.786 118.786 116.054 2.732 RESID 153 (G): H 11.385 11.385 8.026 3.359 RESID 154 (N): N 120.613 120.613 124.739 -4.126 RESID 154 (N): HA 4.198 4.198 4.471 -0.273 RESID 154 (N): H 9.225 9.225 8.394 0.831 RESID 155 (T): N 118.700 118.700 116.322 2.378 RESID 155 (T): HA 5.542 5.542 4.207 1.335 RESID 155 (T): H 9.519 9.519 8.551 0.968 RESID 156 (L): N 122.765 122.765 124.019 -1.254 RESID 156 (L): HA 4.942 4.942 4.555 0.387 RESID 156 (L): H 8.500 8.500 8.720 -0.220 RESID 157 (A): N 115.545 115.545 116.997 -1.452 RESID 157 (A): HA 5.007 5.007 4.891 0.116 RESID 157 (A): H 7.545 7.545 7.357 0.188 RESID 158 (H): N 111.868 111.868 115.648 -3.780 RESID 158 (H): HA 4.617 4.617 5.032 -0.415 RESID 158 (H): H 8.774 8.774 8.629 0.145 RESID 159 (A): N 118.565 118.565 121.296 -2.731 RESID 159 (A): HA 4.657 4.657 4.510 0.147 RESID 159 (A): H 6.114 6.114 8.159 -2.045 RESID 160 (F): N 118.042 118.042 119.629 -1.587 RESID 160 (F): HA 4.481 4.481 4.605 -0.124 RESID 160 (F): H 7.897 7.897 7.716 0.181 RESID 161 (A): N 123.548 123.548 123.473 0.075 RESID 161 (A): HA 4.483 4.483 4.253 0.230 RESID 161 (A): H 8.089 8.089 8.512 -0.423 RESID 162 (P): HA 2.871 2.871 4.450 -1.579 RESID 163 (G): N 107.255 107.255 109.889 -2.634 RESID 163 (G): H 5.992 5.992 8.183 -2.191 RESID 165 (G): H 9.149 9.149 7.619 1.530 RESID 166 (L): HA 4.153 4.153 4.135 0.018 RESID 167 (G): N 103.338 103.338 103.711 -0.373 RESID 167 (G): H 7.774 7.774 7.355 0.419 RESID 168 (G): N 121.031 121.031 107.591 13.440 RESID 168 (G): H 7.685 7.685 8.368 -0.683 RESID 169 (D): N 123.703 123.703 123.612 0.091 RESID 169 (D): H 8.578 8.578 7.930 0.648 RESID 170 (A): N 119.569 119.569 124.358 -4.789 RESID 170 (A): HA 4.704 4.704 4.661 0.043 RESID 170 (A): H 8.371 8.371 7.821 0.550 RESID 171 (H): N 120.286 120.286 118.944 1.342 RESID 171 (H): HA 5.730 5.730 4.805 0.925 RESID 171 (H): H 8.513 8.513 8.422 0.091 RESID 172 (F): N 120.919 120.919 123.956 -3.037 RESID 172 (F): H 8.457 8.457 8.667 -0.210 RESID 173 (D): N 123.993 123.993 120.353 3.640 RESID 173 (D): HA 3.896 3.896 5.290 -1.394 RESID 173 (D): H 7.915 7.915 8.842 -0.927 RESID 174 (E): N 132.684 132.684 127.122 5.562 RESID 174 (E): H 9.461 9.461 8.606 0.855 RESID 175 (D): N 117.313 117.313 117.007 0.306 RESID 175 (D): HA 4.797 4.797 4.448 0.349 RESID 175 (D): H 8.756 8.756 8.133 0.623 RESID 176 (E): N 116.511 116.511 119.893 -3.382 RESID 176 (E): H 7.154 7.154 7.862 -0.708 RESID 177 (R): N 121.920 121.920 123.192 -1.272 RESID 177 (R): HA 4.625 4.625 4.517 0.108 RESID 177 (R): H 7.555 7.555 8.269 -0.714 RESID 178 (W): N 129.182 129.182 126.694 2.488 RESID 178 (W): HA 5.113 5.113 5.662 -0.549 RESID 178 (W): H 8.788 8.788 8.337 0.451 RESID 179 (T): N 112.874 112.874 114.115 -1.241 RESID 179 (T): HA 5.015 5.015 4.708 0.307 RESID 179 (T): H 8.946 8.946 8.640 0.306 RESID 180 (D): N 121.969 121.969 123.656 -1.687 RESID 180 (D): HA 4.422 4.422 4.858 -0.436 RESID 180 (D): H 8.478 8.478 8.716 -0.238 RESID 181 (G): N 110.059 110.059 107.883 2.176 RESID 181 (G): H 8.572 8.572 8.307 0.265 RESID 182 (S): N 115.564 115.564 117.241 -1.677 RESID 182 (S): HA 4.599 4.599 4.464 0.135 RESID 182 (S): H 8.173 8.173 8.003 0.170 RESID 183 (S): N 117.066 117.066 114.047 3.019 RESID 183 (S): H 7.819 7.819 8.466 -0.647 RESID 184 (L): N 121.954 121.954 121.751 0.203 RESID 184 (L): HA 4.362 4.362 4.404 -0.042 RESID 184 (L): H 8.104 8.104 7.253 0.851 RESID 185 (G): N 108.989 108.989 105.770 3.219 RESID 185 (G): H 7.954 7.954 7.345 0.609 RESID 186 (I): N 123.084 123.084 120.617 2.467 RESID 186 (I): HA 3.779 3.779 4.060 -0.281 RESID 186 (I): H 8.878 8.878 8.309 0.569 RESID 187 (N): N 126.999 126.999 125.190 1.809 RESID 187 (N): HA 4.396 4.396 4.651 -0.255 RESID 187 (N): H 8.575 8.575 7.758 0.817 RESID 188 (F): N 129.819 129.819 128.543 1.276 RESID 188 (F): HA 4.591 4.591 4.249 0.342 RESID 188 (F): H 9.365 9.365 8.880 0.485 RESID 189 (L): N 119.292 119.292 120.297 -1.005 RESID 189 (L): HA 3.833 3.833 3.399 0.434 RESID 189 (L): H 8.551 8.551 8.145 0.406 RESID 191 (A): N 120.347 120.347 120.215 0.132 RESID 191 (A): HA 4.297 4.297 4.560 -0.263 RESID 191 (A): H 7.973 7.973 7.724 0.249 RESID 192 (A): N 121.365 121.365 122.098 -0.733 RESID 192 (A): HA 4.017 4.017 3.972 0.045 RESID 192 (A): H 9.258 9.258 8.097 1.161 RESID 193 (T): N 117.027 117.027 111.483 5.544 RESID 193 (T): HA 3.825 3.825 3.498 0.327 RESID 193 (T): H 8.209 8.209 7.897 0.312 RESID 194 (H): N 120.231 120.231 122.701 -2.470 RESID 194 (H): HA 4.233 4.233 4.248 -0.015 RESID 194 (H): H 7.805 7.805 7.630 0.175 RESID 195 (A): N 121.346 121.346 121.319 0.027 RESID 195 (A): HA 4.180 4.180 4.078 0.102 RESID 195 (A): H 8.693 8.693 7.995 0.698 RESID 196 (L): N 114.951 114.951 116.569 -1.618 RESID 196 (L): HA 4.158 4.158 4.456 -0.298 RESID 196 (L): H 8.714 8.714 7.504 1.210 RESID 197 (G): N 107.954 107.954 107.104 0.850 RESID 197 (G): H 7.540 7.540 8.125 -0.585 RESID 198 (H): N 121.996 121.996 119.273 2.723 RESID 198 (H): HA 4.809 4.809 4.422 0.387 RESID 198 (H): H 7.205 7.205 7.442 -0.237 RESID 199 (S): N 118.570 118.570 116.428 2.142 RESID 199 (S): HA 4.448 4.448 4.271 0.177 RESID 199 (S): H 7.886 7.886 8.601 -0.715 RESID 200 (L): N 114.779 114.779 119.673 -4.894 RESID 200 (L): H 7.106 7.106 7.589 -0.483 RESID 201 (G): N 108.350 108.350 106.144 2.206 RESID 201 (G): H 8.213 8.213 7.750 0.463 RESID 202 (M): N 119.623 119.623 119.749 -0.126 RESID 202 (M): HA 4.484 4.484 4.247 0.237 RESID 202 (M): H 8.189 8.189 7.642 0.547 RESID 203 (G): N 109.770 109.770 107.091 2.679 RESID 203 (G): H 8.413 8.413 8.082 0.331 RESID 204 (H): N 115.793 115.793 115.953 -0.160 RESID 204 (H): HA 5.374 5.374 4.862 0.512 RESID 204 (H): H 8.383 8.383 8.285 0.098 RESID 205 (S): N 115.497 115.497 113.974 1.523 RESID 205 (S): HA 4.721 4.721 4.673 0.048 RESID 205 (S): H 7.223 7.223 8.151 -0.928 RESID 206 (S): N 119.268 119.268 119.135 0.133 RESID 206 (S): HA 3.721 3.721 4.549 -0.828 RESID 206 (S): H 8.290 8.290 8.929 -0.639 RESID 207 (D): N 126.656 126.656 121.394 5.262 RESID 207 (D): H 8.541 8.541 7.519 1.022 RESID 209 (N): N 115.911 115.911 116.549 -0.638 RESID 209 (N): HA 4.616 4.616 4.524 0.092 RESID 209 (N): H 8.374 8.374 8.217 0.157 RESID 210 (A): N 124.929 124.929 119.994 4.935 RESID 210 (A): HA 4.154 4.154 4.441 -0.287 RESID 210 (A): H 8.182 8.182 7.514 0.668 RESID 211 (V): N 130.383 130.383 121.002 9.381 RESID 211 (V): HA 4.250 4.250 3.856 0.394 RESID 211 (V): H 11.554 11.554 9.348 2.206 RESID 212 (M): N 113.319 113.319 117.347 -4.028 RESID 212 (M): H 7.741 7.741 8.322 -0.581 RESID 213 (Y): N 130.006 130.006 122.121 7.885 RESID 213 (Y): H 7.899 7.899 7.327 0.572 RESID 215 (T): N 104.747 104.747 109.500 -4.753 RESID 215 (T): HA 4.404 4.404 4.589 -0.185 RESID 215 (T): H 6.402 6.402 7.077 -0.675 RESID 216 (Y): N 124.699 124.699 124.728 -0.029 RESID 216 (Y): H 8.341 8.341 9.006 -0.665 RESID 217 (G): N 116.288 116.288 113.724 2.564 RESID 217 (G): H 7.685 7.685 7.823 -0.138 RESID 218 (N): N 119.920 119.920 115.910 4.010 RESID 218 (N): HA 4.620 4.620 4.480 0.140 RESID 218 (N): H 8.221 8.221 8.311 -0.090 RESID 219 (G): N 109.601 109.601 107.997 1.604 RESID 219 (G): H 8.072 8.072 7.923 0.149 RESID 220 (D): N 123.006 123.006 121.744 1.262 RESID 220 (D): H 8.280 8.280 8.382 -0.102 RESID 222 (Q): N 116.642 116.642 122.362 -5.720 RESID 222 (Q): H 8.215 8.215 8.612 -0.397 RESID 223 (N): N 118.361 118.361 116.062 2.299 RESID 223 (N): H 7.970 7.970 8.081 -0.111 RESID 225 (K): N 122.215 122.215 126.171 -3.956 RESID 225 (K): HA 4.416 4.416 4.558 -0.142 RESID 225 (K): H 7.656 7.656 7.649 0.007 RESID 226 (L): N 119.165 119.165 121.980 -2.815 RESID 226 (L): HA 4.088 4.088 4.585 -0.497 RESID 226 (L): H 7.984 7.984 8.548 -0.564 RESID 227 (S): N 120.520 120.520 120.042 0.478 RESID 227 (S): HA 4.676 4.676 4.701 -0.025 RESID 227 (S): H 9.646 9.646 9.505 0.141 RESID 228 (Q): HA 4.674 4.674 4.105 0.569 RESID 229 (D): HA 4.374 4.374 4.518 -0.144 RESID 229 (D): H 8.113 8.113 8.396 -0.283 RESID 230 (D): N 119.878 119.878 118.353 1.525 RESID 230 (D): HA 4.338 4.338 4.490 -0.152 RESID 230 (D): H 7.397 7.397 7.624 -0.227 RESID 231 (I): N 120.389 120.389 120.270 0.119 RESID 231 (I): HA 3.655 3.655 3.714 -0.059 RESID 231 (I): H 8.100 8.100 8.026 0.074 RESID 232 (K): N 119.084 119.084 119.198 -0.114 RESID 232 (K): HA 4.095 4.095 4.295 -0.200 RESID 232 (K): H 8.581 8.581 7.652 0.929 RESID 233 (G): N 106.424 106.424 106.609 -0.185 RESID 233 (G): H 8.061 8.061 7.471 0.590 RESID 234 (I): N 125.166 125.166 121.258 3.908 RESID 234 (I): H 8.517 8.517 7.487 1.030 RESID 235 (Q): N 122.969 122.969 120.470 2.499 RESID 235 (Q): HA 4.381 4.381 4.052 0.329 RESID 235 (Q): H 8.291 8.291 7.856 0.435 RESID 236 (K): N 123.770 123.770 120.238 3.532 RESID 236 (K): H 8.035 8.035 7.881 0.154 RESID 237 (L): N 116.854 116.854 118.075 -1.221 RESID 237 (L): HA 3.959 3.959 4.105 -0.146 RESID 237 (L): H 6.886 6.886 7.330 -0.444 RESID 238 (Y): N 112.132 112.132 117.550 -5.418 RESID 238 (Y): HA 4.626 4.626 4.659 -0.033 RESID 238 (Y): H 7.459 7.459 7.504 -0.045 RESID 239 (G): N 110.898 110.898 107.948 2.950 RESID 239 (G): H 8.442 8.442 7.491 0.951 RESID 240 (K): N 114.400 114.400 120.361 -5.961 RESID 240 (K): HA 4.804 4.804 4.482 0.322 RESID 240 (K): H 7.865 7.865 8.476 -0.611 RESID 241 (R): N 123.851 123.851 124.239 -0.388 RESID 241 (R): H 7.760 7.760 8.494 -0.734 RESID 242 (S): N 135.647 135.647 119.260 16.387 RESID 242 (S): H 9.158 9.158 8.570 0.588 N HA C CA CB H RESID 4 (A): 5.143 ----- ----- ----- ----- -0.235 RESID 5 (G): 3.449 ----- ----- ----- ----- 0.824 RESID 6 (G): 0.336 ----- ----- ----- ----- 0.631 RESID 7 (M): -0.283 ----- ----- ----- ----- 0.571 RESID 8 (S): -0.421 -0.240 ----- ----- ----- 0.250 RESID 9 (E): -5.661 0.051 ----- ----- ----- -0.043 RESID 10 (L): -0.206 ----- ----- ----- ----- 0.542 RESID 11 (Q): 0.521 0.092 ----- ----- ----- -0.089 RESID 12 (W): -0.606 ----- ----- ----- ----- 0.435 RESID 13 (E): 2.088 ----- ----- ----- ----- 0.416 RESID 14 (Q): 1.625 0.487 ----- ----- ----- 0.179 RESID 15 (A): 1.576 0.457 ----- ----- ----- 0.641 RESID 16 (Q): 0.273 -0.020 ----- ----- ----- 0.090 RESID 17 (D): 1.119 0.044 ----- ----- ----- 0.507 RESID 18 (Y): 2.982 ----- ----- ----- ----- 0.177 RESID 19 (L): -2.912 -0.119 ----- ----- ----- 0.620 RESID 20 (K): 6.038 -0.012 ----- ----- ----- 0.597 RESID 21 (R): 0.714 -0.465 ----- ----- ----- 0.310 RESID 22 (F): -5.683 ----- ----- ----- ----- 0.058 RESID 23 (Y): 0.524 ----- ----- ----- ----- -0.066 RESID 24 (L): -0.536 -0.360 ----- ----- ----- -0.723 RESID 25 (Y): -5.331 -0.118 ----- ----- ----- -0.654 RESID 26 (D): 3.803 -0.181 ----- ----- ----- 0.368 RESID 28 (E): 0.966 0.077 ----- ----- ----- -0.203 RESID 29 (T): 1.325 0.047 ----- ----- ----- -0.222 RESID 30 (K): -0.241 0.250 ----- ----- ----- 0.779 RESID 32 (A): -0.744 0.163 ----- ----- ----- -0.392 RESID 33 (N): 1.909 -0.099 ----- ----- ----- -0.708 RESID 34 (S): -0.664 0.116 ----- ----- ----- 0.396 RESID 35 (L): 1.274 -0.456 ----- ----- ----- -0.333 RESID 36 (E): 0.311 -0.178 ----- ----- ----- 0.114 RESID 37 (A): -1.356 0.020 ----- ----- ----- 0.054 RESID 38 (K): 0.775 0.313 ----- ----- ----- 0.700 RESID 39 (L): 3.434 -0.227 ----- ----- ----- 0.933 RESID 40 (K): -1.545 0.659 ----- ----- ----- -0.322 RESID 41 (E): 1.318 -0.049 ----- ----- ----- -0.687 RESID 42 (M): 5.820 -0.136 ----- ----- ----- -0.036 RESID 43 (Q): 1.176 -0.329 ----- ----- ----- 1.142 RESID 44 (K): -2.167 -0.125 ----- ----- ----- 0.264 RESID 45 (F): 6.772 -0.507 ----- ----- ----- 0.290 RESID 46 (F): -4.653 -0.356 ----- ----- ----- 0.731 RESID 47 (G): 2.836 ----- ----- ----- ----- 0.146 RESID 48 (L): -0.891 ----- ----- ----- ----- 0.690 RESID 49 (P): ----- -0.108 ----- ----- ----- ----- RESID 50 (I): 5.609 ----- ----- ----- ----- 0.700 RESID 51 (T): -3.441 ----- ----- ----- ----- -0.420 RESID 52 (G): -3.073 ----- ----- ----- ----- 0.078 RESID 53 (M): -2.919 -0.768 ----- ----- ----- -0.040 RESID 54 (L): -5.847 -1.010 ----- ----- ----- -0.830 RESID 55 (N): -2.675 -0.121 ----- ----- ----- -2.278 RESID 56 (S): 7.386 -0.235 ----- ----- ----- 0.217 RESID 57 (R): 0.619 0.338 ----- ----- ----- -0.838 RESID 58 (V): 0.946 -0.123 ----- ----- ----- -0.281 RESID 59 (I): 2.828 -0.689 ----- ----- ----- -0.596 RESID 60 (E): -1.992 ----- ----- ----- ----- 0.482 RESID 61 (I): 2.359 -0.391 ----- ----- ----- -0.321 RESID 62 (M): 3.849 -0.817 ----- ----- ----- 0.679 RESID 63 (Q): -1.073 0.018 ----- ----- ----- -0.284 RESID 64 (K): 0.832 0.274 ----- ----- ----- 0.131 RESID 66 (R): -9.088 -0.315 ----- ----- ----- -0.114 RESID 67 (C): -1.336 -0.365 ----- ----- ----- -1.667 RESID 68 (G): -1.841 ----- ----- ----- ----- 0.991 RESID 69 (V): 11.409 -0.924 ----- ----- ----- 1.692 RESID 71 (D): 0.151 0.037 ----- ----- ----- -0.456 RESID 72 (V): -4.003 0.733 ----- ----- ----- -1.139 RESID 73 (A): -2.868 0.058 ----- ----- ----- 1.769 RESID 74 (E): -1.024 -0.337 ----- ----- ----- -0.379 RESID 75 (Y): 1.742 -0.352 ----- ----- ----- 0.751 RESID 76 (S): -0.082 ----- ----- ----- ----- -1.070 RESID 77 (L): -0.059 -0.049 ----- ----- ----- -0.518 RESID 78 (F): -4.901 0.256 ----- ----- ----- -0.000 RESID 79 (P): ----- -0.008 ----- ----- ----- ----- RESID 80 (N): -0.795 -0.224 ----- ----- ----- -0.077 RESID 81 (S): ----- -0.278 ----- ----- ----- ----- RESID 83 (K): -0.566 -0.475 ----- ----- ----- -0.001 RESID 84 (W): -0.415 -0.597 ----- ----- ----- -0.675 RESID 85 (T): -7.004 0.180 ----- ----- ----- 1.136 RESID 86 (S): 0.257 0.442 ----- ----- ----- 0.535 RESID 87 (K): -3.152 -0.089 ----- ----- ----- -0.318 RESID 88 (V): 5.473 0.138 ----- ----- ----- -0.119 RESID 89 (V): 4.126 -0.223 ----- ----- ----- -0.487 RESID 90 (T): -1.420 0.194 ----- ----- ----- 0.451 RESID 91 (Y): -2.480 0.118 ----- ----- ----- -0.106 RESID 92 (R): -0.895 -0.177 ----- ----- ----- 0.330 RESID 93 (I): 3.786 -0.101 ----- ----- ----- 0.052 RESID 94 (V): 4.053 -0.448 ----- ----- ----- 0.849 RESID 95 (S): -1.758 0.003 ----- ----- ----- -0.226 RESID 96 (Y): -1.186 ----- ----- ----- ----- 0.341 RESID 98 (R): 3.591 -0.031 ----- ----- ----- 0.265 RESID 99 (D): 1.787 -0.234 ----- ----- ----- 0.934 RESID 100 (L): -3.208 0.285 ----- ----- ----- -0.379 RESID 102 (H): ----- 0.127 ----- ----- ----- ----- RESID 103 (I): -0.079 0.273 ----- ----- ----- 0.214 RESID 104 (T): 6.541 -0.027 ----- ----- ----- -0.845 RESID 105 (V): 0.499 -0.041 ----- ----- ----- -0.122 RESID 106 (D): 0.361 ----- ----- ----- ----- 0.603 RESID 107 (R): 2.701 0.056 ----- ----- ----- 0.792 RESID 108 (L): 2.138 0.105 ----- ----- ----- 1.053 RESID 109 (V): -0.876 0.062 ----- ----- ----- 0.026 RESID 110 (S): -2.078 0.536 ----- ----- ----- -0.650 RESID 111 (K): 1.240 0.096 ----- ----- ----- -0.135 RESID 112 (A): 2.569 0.428 ----- ----- ----- 0.794 RESID 113 (L): -1.370 0.174 ----- ----- ----- 0.493 RESID 114 (N): -0.485 -0.036 ----- ----- ----- 0.261 RESID 115 (M): 1.996 -0.263 ----- ----- ----- 0.117 RESID 116 (W): -0.850 0.126 ----- ----- ----- -1.549 RESID 117 (G): -0.465 ----- ----- ----- ----- 1.559 RESID 118 (K): -1.980 -0.160 ----- ----- ----- 0.318 RESID 119 (E): -3.219 0.486 ----- ----- ----- -0.572 RESID 120 (I): -7.078 0.705 ----- ----- ----- 0.024 RESID 121 (P): ----- 0.117 ----- ----- ----- ----- RESID 122 (L): 2.928 -0.275 ----- ----- ----- -0.974 RESID 123 (H): -0.566 -0.344 ----- ----- ----- -0.603 RESID 124 (F): 0.247 0.744 ----- ----- ----- 0.801 RESID 125 (R): 0.900 0.005 ----- ----- ----- -0.447 RESID 126 (K): 2.874 -0.442 ----- ----- ----- -0.168 RESID 127 (V): -2.222 0.157 ----- ----- ----- 0.503 RESID 128 (V): -2.966 -0.154 ----- ----- ----- 0.090 RESID 129 (W): -2.085 -0.019 ----- ----- ----- -0.291 RESID 130 (G): -2.426 ----- ----- ----- ----- 0.497 RESID 131 (T): 4.286 -0.224 ----- ----- ----- 0.253 RESID 132 (A): -1.341 0.095 ----- ----- ----- -0.230 RESID 133 (D): -0.223 -0.138 ----- ----- ----- -0.404 RESID 134 (I): 3.001 0.031 ----- ----- ----- 0.487 RESID 135 (M): -0.323 -0.034 ----- ----- ----- -1.442 RESID 136 (I): -0.215 1.123 ----- ----- ----- 0.771 RESID 137 (G): -2.573 ----- ----- ----- ----- 0.123 RESID 138 (F): -1.703 0.163 ----- ----- ----- -0.049 RESID 139 (A): -3.208 -0.043 ----- ----- ----- -0.090 RESID 140 (R): -1.214 0.318 ----- ----- ----- -0.062 RESID 141 (G): 1.827 ----- ----- ----- ----- 0.329 RESID 143 (H): 7.055 ----- ----- ----- ----- 1.198 RESID 145 (D): -1.620 0.253 ----- ----- ----- -1.580 RESID 146 (S): ----- -0.274 ----- ----- ----- 0.960 RESID 147 (Y): -4.707 0.515 ----- ----- ----- -1.295 RESID 149 (F): -2.324 ----- ----- ----- ----- -0.641 RESID 150 (D): 0.868 0.513 ----- ----- ----- -0.358 RESID 151 (G): 4.764 ----- ----- ----- ----- 0.383 RESID 152 (P): ----- -0.219 ----- ----- ----- ----- RESID 153 (G): 2.732 ----- ----- ----- ----- 3.359 RESID 154 (N): -4.126 -0.273 ----- ----- ----- 0.831 RESID 155 (T): 2.378 1.335 ----- ----- ----- 0.968 RESID 156 (L): -1.254 0.387 ----- ----- ----- -0.220 RESID 157 (A): -1.452 0.116 ----- ----- ----- 0.188 RESID 158 (H): -3.780 -0.415 ----- ----- ----- 0.145 RESID 159 (A): -2.731 0.147 ----- ----- ----- -2.045 RESID 160 (F): -1.587 -0.124 ----- ----- ----- 0.181 RESID 161 (A): 0.075 0.230 ----- ----- ----- -0.423 RESID 162 (P): ----- -1.579 ----- ----- ----- ----- RESID 163 (G): -2.634 ----- ----- ----- ----- -2.191 RESID 165 (G): ----- ----- ----- ----- ----- 1.530 RESID 166 (L): ----- 0.018 ----- ----- ----- ----- RESID 167 (G): -0.373 ----- ----- ----- ----- 0.419 RESID 168 (G): 13.440 ----- ----- ----- ----- -0.683 RESID 169 (D): 0.091 ----- ----- ----- ----- 0.648 RESID 170 (A): -4.789 0.043 ----- ----- ----- 0.550 RESID 171 (H): 1.342 0.925 ----- ----- ----- 0.091 RESID 172 (F): -3.037 ----- ----- ----- ----- -0.210 RESID 173 (D): 3.640 -1.394 ----- ----- ----- -0.927 RESID 174 (E): 5.562 ----- ----- ----- ----- 0.855 RESID 175 (D): 0.306 0.349 ----- ----- ----- 0.623 RESID 176 (E): -3.382 ----- ----- ----- ----- -0.708 RESID 177 (R): -1.272 0.108 ----- ----- ----- -0.714 RESID 178 (W): 2.488 -0.549 ----- ----- ----- 0.451 RESID 179 (T): -1.241 0.307 ----- ----- ----- 0.306 RESID 180 (D): -1.687 -0.436 ----- ----- ----- -0.238 RESID 181 (G): 2.176 ----- ----- ----- ----- 0.265 RESID 182 (S): -1.677 0.135 ----- ----- ----- 0.170 RESID 183 (S): 3.019 ----- ----- ----- ----- -0.647 RESID 184 (L): 0.203 -0.042 ----- ----- ----- 0.851 RESID 185 (G): 3.219 ----- ----- ----- ----- 0.609 RESID 186 (I): 2.467 -0.281 ----- ----- ----- 0.569 RESID 187 (N): 1.809 -0.255 ----- ----- ----- 0.817 RESID 188 (F): 1.276 0.342 ----- ----- ----- 0.485 RESID 189 (L): -1.005 0.434 ----- ----- ----- 0.406 RESID 191 (A): 0.132 -0.263 ----- ----- ----- 0.249 RESID 192 (A): -0.733 0.045 ----- ----- ----- 1.161 RESID 193 (T): 5.544 0.327 ----- ----- ----- 0.312 RESID 194 (H): -2.470 -0.015 ----- ----- ----- 0.175 RESID 195 (A): 0.027 0.102 ----- ----- ----- 0.698 RESID 196 (L): -1.618 -0.298 ----- ----- ----- 1.210 RESID 197 (G): 0.850 ----- ----- ----- ----- -0.585 RESID 198 (H): 2.723 0.387 ----- ----- ----- -0.237 RESID 199 (S): 2.142 0.177 ----- ----- ----- -0.715 RESID 200 (L): -4.894 ----- ----- ----- ----- -0.483 RESID 201 (G): 2.206 ----- ----- ----- ----- 0.463 RESID 202 (M): -0.126 0.237 ----- ----- ----- 0.547 RESID 203 (G): 2.679 ----- ----- ----- ----- 0.331 RESID 204 (H): -0.160 0.512 ----- ----- ----- 0.098 RESID 205 (S): 1.523 0.048 ----- ----- ----- -0.928 RESID 206 (S): 0.133 -0.828 ----- ----- ----- -0.639 RESID 207 (D): 5.262 ----- ----- ----- ----- 1.022 RESID 209 (N): -0.638 0.092 ----- ----- ----- 0.157 RESID 210 (A): 4.935 -0.287 ----- ----- ----- 0.668 RESID 211 (V): 9.381 0.394 ----- ----- ----- 2.206 RESID 212 (M): -4.028 ----- ----- ----- ----- -0.581 RESID 213 (Y): 7.885 ----- ----- ----- ----- 0.572 RESID 215 (T): -4.753 -0.185 ----- ----- ----- -0.675 RESID 216 (Y): -0.029 ----- ----- ----- ----- -0.665 RESID 217 (G): 2.564 ----- ----- ----- ----- -0.138 RESID 218 (N): 4.010 0.140 ----- ----- ----- -0.090 RESID 219 (G): 1.604 ----- ----- ----- ----- 0.149 RESID 220 (D): 1.262 ----- ----- ----- ----- -0.102 RESID 222 (Q): -5.720 ----- ----- ----- ----- -0.397 RESID 223 (N): 2.299 ----- ----- ----- ----- -0.111 RESID 225 (K): -3.956 -0.142 ----- ----- ----- 0.007 RESID 226 (L): -2.815 -0.497 ----- ----- ----- -0.564 RESID 227 (S): 0.478 -0.025 ----- ----- ----- 0.141 RESID 228 (Q): ----- 0.569 ----- ----- ----- ----- RESID 229 (D): ----- -0.144 ----- ----- ----- -0.283 RESID 230 (D): 1.525 -0.152 ----- ----- ----- -0.227 RESID 231 (I): 0.119 -0.059 ----- ----- ----- 0.074 RESID 232 (K): -0.114 -0.200 ----- ----- ----- 0.929 RESID 233 (G): -0.185 ----- ----- ----- ----- 0.590 RESID 234 (I): 3.908 ----- ----- ----- ----- 1.030 RESID 235 (Q): 2.499 0.329 ----- ----- ----- 0.435 RESID 236 (K): 3.532 ----- ----- ----- ----- 0.154 RESID 237 (L): -1.221 -0.146 ----- ----- ----- -0.444 RESID 238 (Y): -5.418 -0.033 ----- ----- ----- -0.045 RESID 239 (G): 2.950 ----- ----- ----- ----- 0.951 RESID 240 (K): -5.961 0.322 ----- ----- ----- -0.611 RESID 241 (R): -0.388 ----- ----- ----- ----- -0.734 RESID 242 (S): 16.387 ----- ----- ----- ----- 0.588 DATA CS_STAT_INFO N RMS: 3.456 ppm Count: 212 Average Difference: -0.307 +/- 3.450 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 205 Average Difference: 0.017 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.726 ppm Count: 215 Average Difference: -0.088 +/- 0.722 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 127.790 -6.100 RESID 3 (E): H 8.332 8.332 9.127 -0.795 RESID 4 (A): N 124.526 124.526 119.655 4.871 RESID 4 (A): H 8.111 8.111 8.303 -0.192 RESID 5 (G): N 108.229 108.229 102.392 5.837 RESID 5 (G): H 8.286 8.286 7.831 0.455 RESID 6 (G): N 108.867 108.867 108.419 0.448 RESID 6 (G): H 8.239 8.239 7.441 0.798 RESID 7 (M): N 119.984 119.984 120.091 -0.107 RESID 7 (M): H 8.044 8.044 7.277 0.767 RESID 8 (S): N 118.771 118.771 118.883 -0.112 RESID 8 (S): HA 4.239 4.239 4.564 -0.325 RESID 8 (S): H 8.738 8.738 8.581 0.157 RESID 9 (E): N 122.551 122.551 127.603 -5.052 RESID 9 (E): HA 4.252 4.252 4.176 0.076 RESID 9 (E): H 8.919 8.919 8.987 -0.068 RESID 10 (L): N 120.638 120.638 119.916 0.722 RESID 10 (L): H 8.017 8.017 8.078 -0.061 RESID 11 (Q): N 119.889 119.889 119.279 0.610 RESID 11 (Q): HA 4.134 4.134 4.103 0.031 RESID 11 (Q): H 7.807 7.807 8.277 -0.470 RESID 12 (W): N 120.951 120.951 121.931 -0.980 RESID 12 (W): H 8.202 8.202 8.017 0.185 RESID 13 (E): N 121.870 121.870 118.924 2.946 RESID 13 (E): H 8.436 8.436 8.551 -0.115 RESID 14 (Q): N 120.646 120.646 117.902 2.744 RESID 14 (Q): HA 4.169 4.169 3.878 0.291 RESID 14 (Q): H 8.159 8.159 7.414 0.745 RESID 15 (A): N 123.216 123.216 122.610 0.606 RESID 15 (A): HA 4.338 4.338 3.720 0.618 RESID 15 (A): H 8.355 8.355 7.213 1.142 RESID 16 (Q): N 117.766 117.766 114.431 3.335 RESID 16 (Q): HA 3.705 3.705 3.885 -0.180 RESID 16 (Q): H 8.440 8.440 7.667 0.773 RESID 17 (D): N 120.090 120.090 119.372 0.718 RESID 17 (D): HA 4.463 4.463 4.460 0.003 RESID 17 (D): H 7.899 7.899 7.313 0.586 RESID 18 (Y): N 122.296 122.296 119.690 2.606 RESID 18 (Y): H 8.264 8.264 7.600 0.664 RESID 19 (L): N 117.675 117.675 118.440 -0.765 RESID 19 (L): HA 4.125 4.125 4.149 -0.024 RESID 19 (L): H 8.687 8.687 7.930 0.757 RESID 20 (K): N 124.620 124.620 119.310 5.310 RESID 20 (K): HA 4.143 4.143 4.158 -0.015 RESID 20 (K): H 8.790 8.790 7.878 0.912 RESID 21 (R): N 117.608 117.608 116.625 0.983 RESID 21 (R): HA 3.697 3.697 4.309 -0.612 RESID 21 (R): H 7.835 7.835 7.544 0.291 RESID 22 (F): N 112.136 112.136 119.306 -7.170 RESID 22 (F): H 8.003 8.003 8.159 -0.156 RESID 23 (Y): N 116.244 116.244 116.040 0.204 RESID 23 (Y): H 7.678 7.678 8.541 -0.863 RESID 24 (L): N 115.582 115.582 115.701 -0.119 RESID 24 (L): HA 4.135 4.135 4.521 -0.386 RESID 24 (L): H 7.238 7.238 7.786 -0.548 RESID 25 (Y): N 119.996 119.996 125.107 -5.111 RESID 25 (Y): HA 4.405 4.405 4.578 -0.173 RESID 25 (Y): H 7.826 7.826 8.508 -0.682 RESID 26 (D): N 129.292 129.292 128.122 1.170 RESID 26 (D): HA 4.461 4.461 4.722 -0.261 RESID 26 (D): H 8.121 8.121 8.358 -0.237 RESID 28 (E): N 122.115 122.115 121.020 1.095 RESID 28 (E): HA 4.281 4.281 4.308 -0.027 RESID 28 (E): H 8.262 8.262 7.876 0.386 RESID 29 (T): N 114.171 114.171 113.780 0.391 RESID 29 (T): HA 4.222 4.222 4.333 -0.111 RESID 29 (T): H 7.496 7.496 8.191 -0.695 RESID 30 (K): N 123.019 123.019 123.847 -0.828 RESID 30 (K): HA 4.218 4.218 4.045 0.173 RESID 30 (K): H 8.154 8.154 7.665 0.489 RESID 32 (A): N 126.481 126.481 128.612 -2.131 RESID 32 (A): HA 4.250 4.250 4.010 0.240 RESID 32 (A): H 8.424 8.424 8.901 -0.477 RESID 33 (N): N 116.834 116.834 115.896 0.938 RESID 33 (N): HA 4.698 4.698 4.559 0.139 RESID 33 (N): H 8.312 8.312 8.341 -0.029 RESID 34 (S): N 116.960 116.960 116.476 0.484 RESID 34 (S): HA 4.522 4.522 4.256 0.266 RESID 34 (S): H 8.112 8.112 8.619 -0.507 RESID 35 (L): N 125.335 125.335 120.615 4.720 RESID 35 (L): HA 3.551 3.551 4.047 -0.496 RESID 35 (L): H 8.324 8.324 8.788 -0.464 RESID 36 (E): N 119.302 119.302 119.655 -0.353 RESID 36 (E): HA 3.943 3.943 4.205 -0.262 RESID 36 (E): H 8.239 8.239 7.895 0.344 RESID 37 (A): N 120.683 120.683 122.759 -2.076 RESID 37 (A): HA 4.047 4.047 4.051 -0.004 RESID 37 (A): H 7.898 7.898 8.321 -0.423 RESID 38 (K): N 119.470 119.470 118.871 0.599 RESID 38 (K): HA 4.333 4.333 4.033 0.300 RESID 38 (K): H 8.217 8.217 7.787 0.430 RESID 39 (L): N 122.664 122.664 119.532 3.132 RESID 39 (L): HA 3.914 3.914 4.050 -0.136 RESID 39 (L): H 8.658 8.658 7.609 1.049 RESID 40 (K): N 118.301 118.301 119.365 -1.064 RESID 40 (K): HA 4.673 4.673 3.991 0.682 RESID 40 (K): H 8.221 8.221 7.748 0.473 RESID 41 (E): N 121.462 121.462 119.499 1.963 RESID 41 (E): HA 4.068 4.068 4.287 -0.219 RESID 41 (E): H 7.736 7.736 7.833 -0.097 RESID 42 (M): N 123.761 123.761 121.091 2.670 RESID 42 (M): HA 4.046 4.046 4.430 -0.384 RESID 42 (M): H 7.672 7.672 8.276 -0.604 RESID 43 (Q): N 120.035 120.035 118.339 1.696 RESID 43 (Q): HA 3.796 3.796 3.969 -0.173 RESID 43 (Q): H 8.904 8.904 8.037 0.867 RESID 44 (K): N 119.131 119.131 120.587 -1.456 RESID 44 (K): HA 4.052 4.052 4.065 -0.013 RESID 44 (K): H 8.511 8.511 7.580 0.931 RESID 45 (F): N 123.544 123.544 119.660 3.884 RESID 45 (F): HA 3.850 3.850 4.154 -0.304 RESID 45 (F): H 8.438 8.438 8.101 0.337 RESID 46 (F): N 112.789 112.789 115.182 -2.393 RESID 46 (F): HA 4.582 4.582 4.333 0.249 RESID 46 (F): H 8.273 8.273 8.254 0.019 RESID 47 (G): N 110.408 110.408 106.333 4.075 RESID 47 (G): H 7.922 7.922 7.769 0.153 RESID 48 (L): N 121.853 121.853 122.848 -0.995 RESID 48 (L): H 8.747 8.747 7.742 1.005 RESID 49 (P): HA 4.201 4.201 4.589 -0.388 RESID 50 (I): N 127.000 127.000 120.682 6.318 RESID 50 (I): H 8.529 8.529 7.613 0.916 RESID 51 (T): N 116.519 116.519 115.157 1.362 RESID 51 (T): H 7.980 7.980 8.042 -0.062 RESID 52 (G): N 112.725 112.725 110.050 2.675 RESID 52 (G): H 9.483 9.483 9.543 -0.060 RESID 53 (M): N 116.735 116.735 120.396 -3.661 RESID 53 (M): HA 4.044 4.044 4.816 -0.772 RESID 53 (M): H 7.969 7.969 7.791 0.178 RESID 54 (L): N 122.602 122.602 124.916 -2.314 RESID 54 (L): HA 3.706 3.706 4.701 -0.995 RESID 54 (L): H 7.926 7.926 8.731 -0.805 RESID 55 (N): N 115.755 115.755 116.850 -1.095 RESID 55 (N): HA 4.740 4.740 4.769 -0.029 RESID 55 (N): H 6.555 6.555 8.537 -1.982 RESID 56 (S): N 121.450 121.450 114.487 6.963 RESID 56 (S): HA 4.662 4.662 4.614 0.048 RESID 56 (S): H 8.205 8.205 7.805 0.400 RESID 57 (R): N 123.219 123.219 120.983 2.236 RESID 57 (R): HA 4.206 4.206 4.201 0.005 RESID 57 (R): H 7.883 7.883 8.710 -0.827 RESID 58 (V): N 118.843 118.843 116.621 2.222 RESID 58 (V): HA 3.300 3.300 3.658 -0.358 RESID 58 (V): H 7.594 7.594 7.783 -0.189 RESID 59 (I): N 119.212 119.212 118.571 0.641 RESID 59 (I): HA 3.469 3.469 3.962 -0.493 RESID 59 (I): H 7.326 7.326 8.019 -0.693 RESID 60 (E): N 119.544 119.544 120.487 -0.943 RESID 60 (E): H 7.880 7.880 8.093 -0.213 RESID 61 (I): N 118.812 118.812 115.867 2.945 RESID 61 (I): HA 3.442 3.442 3.800 -0.358 RESID 61 (I): H 7.217 7.217 7.409 -0.192 RESID 62 (M): N 120.202 120.202 114.888 5.314 RESID 62 (M): HA 3.419 3.419 4.213 -0.794 RESID 62 (M): H 7.820 7.820 7.253 0.567 RESID 63 (Q): N 116.274 116.274 116.890 -0.616 RESID 63 (Q): HA 4.241 4.241 4.277 -0.036 RESID 63 (Q): H 7.442 7.442 7.337 0.105 RESID 64 (K): N 121.450 121.450 120.252 1.198 RESID 64 (K): HA 4.499 4.499 4.428 0.071 RESID 64 (K): H 7.474 7.474 7.506 -0.032 RESID 66 (R): N 113.173 113.173 121.421 -8.248 RESID 66 (R): HA 4.439 4.439 4.740 -0.301 RESID 66 (R): H 8.151 8.151 7.729 0.422 RESID 67 (C): N 121.794 121.794 120.126 1.668 RESID 67 (C): HA 4.420 4.420 4.743 -0.323 RESID 67 (C): H 7.709 7.709 8.714 -1.005 RESID 68 (G): N 116.255 116.255 117.395 -1.140 RESID 68 (G): H 9.707 9.707 8.768 0.939 RESID 69 (V): N 126.541 126.541 115.368 11.173 RESID 69 (V): HA 3.807 3.807 4.586 -0.779 RESID 69 (V): H 9.118 9.118 7.069 2.049 RESID 71 (D): N 119.114 119.114 122.056 -2.942 RESID 71 (D): HA 4.483 4.483 4.429 0.054 RESID 71 (D): H 8.067 8.067 8.429 -0.362 RESID 72 (V): N 112.988 112.988 118.313 -5.325 RESID 72 (V): HA 4.281 4.281 3.695 0.586 RESID 72 (V): H 6.438 6.438 7.441 -1.003 RESID 73 (A): N 125.902 125.902 129.141 -3.239 RESID 73 (A): HA 4.267 4.267 4.056 0.211 RESID 73 (A): H 8.171 8.171 6.555 1.616 RESID 74 (E): N 120.835 120.835 125.712 -4.877 RESID 74 (E): HA 4.083 4.083 4.099 -0.016 RESID 74 (E): H 8.385 8.385 7.981 0.404 RESID 75 (Y): N 121.820 121.820 120.413 1.407 RESID 75 (Y): HA 4.394 4.394 4.824 -0.430 RESID 75 (Y): H 8.102 8.102 7.566 0.536 RESID 76 (S): N 117.881 117.881 118.345 -0.464 RESID 76 (S): H 7.718 7.718 8.782 -1.064 RESID 77 (L): N 123.835 123.835 121.473 2.362 RESID 77 (L): HA 4.092 4.092 4.136 -0.044 RESID 77 (L): H 8.033 8.033 8.645 -0.612 RESID 78 (F): N 118.893 118.893 123.431 -4.538 RESID 78 (F): HA 4.845 4.845 4.644 0.201 RESID 78 (F): H 7.822 7.822 7.743 0.079 RESID 79 (P): HA 4.331 4.331 4.288 0.043 RESID 80 (N): N 118.184 118.184 122.811 -4.627 RESID 80 (N): HA 4.680 4.680 4.833 -0.153 RESID 80 (N): H 8.106 8.106 8.333 -0.227 RESID 81 (S): HA 4.636 4.636 4.710 -0.074 RESID 83 (K): N 114.696 114.696 113.373 1.323 RESID 83 (K): HA 4.223 4.223 4.743 -0.520 RESID 83 (K): H 7.361 7.361 7.426 -0.065 RESID 84 (W): N 122.459 122.459 122.234 0.225 RESID 84 (W): HA 4.003 4.003 4.671 -0.668 RESID 84 (W): H 8.020 8.020 8.621 -0.601 RESID 85 (T): N 113.482 113.482 119.833 -6.351 RESID 85 (T): HA 4.586 4.586 4.297 0.289 RESID 85 (T): H 8.833 8.833 7.775 1.058 RESID 86 (S): N 117.316 117.316 116.197 1.119 RESID 86 (S): HA 4.665 4.665 4.277 0.388 RESID 86 (S): H 7.724 7.724 7.187 0.537 RESID 87 (K): N 120.411 120.411 125.151 -4.740 RESID 87 (K): HA 4.139 4.139 4.381 -0.242 RESID 87 (K): H 8.312 8.312 8.671 -0.359 RESID 88 (V): N 117.674 117.674 113.682 3.992 RESID 88 (V): HA 4.651 4.651 4.603 0.048 RESID 88 (V): H 7.425 7.425 7.306 0.119 RESID 89 (V): N 131.493 131.493 124.562 6.931 RESID 89 (V): HA 4.141 4.141 4.883 -0.742 RESID 89 (V): H 8.574 8.574 8.834 -0.260 RESID 90 (T): N 118.245 118.245 118.403 -0.158 RESID 90 (T): HA 5.627 5.627 5.275 0.352 RESID 90 (T): H 9.021 9.021 8.568 0.453 RESID 91 (Y): N 118.267 118.267 120.349 -2.082 RESID 91 (Y): HA 5.674 5.674 5.462 0.212 RESID 91 (Y): H 8.555 8.555 9.257 -0.702 RESID 92 (R): N 120.260 120.260 121.461 -1.201 RESID 92 (R): HA 4.646 4.646 4.836 -0.190 RESID 92 (R): H 8.513 8.513 8.860 -0.347 RESID 93 (I): N 128.361 128.361 127.147 1.214 RESID 93 (I): HA 4.619 4.619 4.602 0.017 RESID 93 (I): H 8.878 8.878 9.057 -0.179 RESID 94 (V): N 126.374 126.374 121.654 4.720 RESID 94 (V): HA 4.000 4.000 4.418 -0.418 RESID 94 (V): H 9.492 9.492 8.712 0.780 RESID 95 (S): N 113.303 113.303 114.815 -1.512 RESID 95 (S): HA 4.705 4.705 4.819 -0.114 RESID 95 (S): H 7.431 7.431 7.635 -0.204 RESID 96 (Y): N 117.054 117.054 119.858 -2.804 RESID 96 (Y): H 8.255 8.255 8.901 -0.646 RESID 98 (R): N 128.445 128.445 126.662 1.783 RESID 98 (R): HA 4.338 4.338 4.274 0.064 RESID 98 (R): H 8.964 8.964 8.863 0.101 RESID 99 (D): N 120.412 120.412 117.996 2.416 RESID 99 (D): HA 4.335 4.335 4.684 -0.349 RESID 99 (D): H 8.695 8.695 7.758 0.937 RESID 100 (L): N 116.851 116.851 119.131 -2.280 RESID 100 (L): HA 4.933 4.933 4.628 0.305 RESID 100 (L): H 6.902 6.902 7.190 -0.288 RESID 102 (H): HA 4.167 4.167 4.101 0.066 RESID 103 (I): N 115.469 115.469 115.668 -0.199 RESID 103 (I): HA 4.173 4.173 3.806 0.367 RESID 103 (I): H 8.296 8.296 8.013 0.283 RESID 104 (T): N 119.413 119.413 117.021 2.392 RESID 104 (T): HA 4.019 4.019 3.985 0.034 RESID 104 (T): H 6.915 6.915 7.542 -0.627 RESID 105 (V): N 123.232 123.232 121.397 1.835 RESID 105 (V): HA 3.414 3.414 3.308 0.106 RESID 105 (V): H 7.379 7.379 7.571 -0.192 RESID 106 (D): N 120.160 120.160 119.090 1.070 RESID 106 (D): H 8.615 8.615 7.992 0.623 RESID 107 (R): N 121.041 121.041 118.900 2.141 RESID 107 (R): HA 4.090 4.090 4.152 -0.062 RESID 107 (R): H 8.372 8.372 7.637 0.735 RESID 108 (L): N 121.644 121.644 121.406 0.238 RESID 108 (L): HA 4.253 4.253 3.998 0.255 RESID 108 (L): H 8.768 8.768 8.007 0.761 RESID 109 (V): N 120.347 120.347 119.735 0.612 RESID 109 (V): HA 3.371 3.371 3.454 -0.083 RESID 109 (V): H 8.762 8.762 8.357 0.405 RESID 110 (S): N 112.949 112.949 115.216 -2.267 RESID 110 (S): HA 4.270 4.270 3.871 0.399 RESID 110 (S): H 7.605 7.605 8.103 -0.498 RESID 111 (K): N 122.434 122.434 121.285 1.149 RESID 111 (K): HA 4.042 4.042 3.932 0.110 RESID 111 (K): H 8.146 8.146 8.285 -0.139 RESID 112 (A): N 124.099 124.099 121.468 2.631 RESID 112 (A): HA 4.077 4.077 3.733 0.344 RESID 112 (A): H 8.270 8.270 7.216 1.054 RESID 113 (L): N 116.251 116.251 119.055 -2.804 RESID 113 (L): HA 3.722 3.722 3.439 0.283 RESID 113 (L): H 8.019 8.019 8.126 -0.107 RESID 114 (N): N 116.659 116.659 115.466 1.193 RESID 114 (N): HA 4.529 4.529 4.577 -0.048 RESID 114 (N): H 8.197 8.197 7.946 0.251 RESID 115 (M): N 122.118 122.118 118.382 3.736 RESID 115 (M): HA 4.013 4.013 4.218 -0.205 RESID 115 (M): H 7.918 7.918 6.992 0.926 RESID 116 (W): N 117.117 117.117 117.302 -0.185 RESID 116 (W): HA 4.510 4.510 4.665 -0.155 RESID 116 (W): H 6.773 6.773 7.394 -0.621 RESID 117 (G): N 104.656 104.656 106.195 -1.539 RESID 117 (G): H 9.305 9.305 8.696 0.609 RESID 118 (K): N 118.567 118.567 119.311 -0.744 RESID 118 (K): HA 4.177 4.177 4.330 -0.153 RESID 118 (K): H 7.947 7.947 7.795 0.152 RESID 119 (E): N 113.899 113.899 118.234 -4.335 RESID 119 (E): HA 4.808 4.808 4.369 0.439 RESID 119 (E): H 7.773 7.773 7.850 -0.077 RESID 120 (I): N 111.215 111.215 119.509 -8.294 RESID 120 (I): HA 5.321 5.321 4.638 0.683 RESID 120 (I): H 7.528 7.528 8.335 -0.807 RESID 121 (P): HA 4.621 4.621 4.594 0.027 RESID 122 (L): N 121.481 121.481 122.222 -0.741 RESID 122 (L): HA 4.292 4.292 4.468 -0.176 RESID 122 (L): H 6.815 6.815 8.066 -1.251 RESID 123 (H): N 120.769 120.769 123.436 -2.667 RESID 123 (H): HA 4.592 4.592 4.360 0.232 RESID 123 (H): H 7.709 7.709 8.437 -0.728 RESID 124 (F): N 120.530 120.530 123.393 -2.863 RESID 124 (F): HA 5.812 5.812 4.961 0.851 RESID 124 (F): H 8.306 8.306 7.414 0.892 RESID 125 (R): N 123.891 123.891 125.334 -1.443 RESID 125 (R): HA 4.653 4.653 4.485 0.168 RESID 125 (R): H 8.408 8.408 8.589 -0.181 RESID 126 (K): N 130.178 130.178 125.563 4.615 RESID 126 (K): HA 3.361 3.361 3.403 -0.042 RESID 126 (K): H 8.468 8.468 8.591 -0.123 RESID 127 (V): N 125.180 125.180 125.708 -0.528 RESID 127 (V): HA 4.508 4.508 4.375 0.133 RESID 127 (V): H 8.679 8.679 7.916 0.763 RESID 128 (V): N 117.584 117.584 119.891 -2.307 RESID 128 (V): HA 4.286 4.286 4.335 -0.049 RESID 128 (V): H 8.469 8.469 8.320 0.149 RESID 129 (W): N 119.805 119.805 120.289 -0.484 RESID 129 (W): HA 4.686 4.686 4.710 -0.024 RESID 129 (W): H 7.447 7.447 7.694 -0.247 RESID 130 (G): N 109.844 109.844 112.643 -2.799 RESID 130 (G): H 8.072 8.072 7.437 0.635 RESID 131 (T): N 116.125 116.125 112.191 3.934 RESID 131 (T): HA 4.123 4.123 4.219 -0.096 RESID 131 (T): H 8.196 8.196 7.971 0.225 RESID 132 (A): N 129.613 129.613 130.053 -0.440 RESID 132 (A): HA 4.511 4.511 4.487 0.024 RESID 132 (A): H 7.919 7.919 7.966 -0.047 RESID 133 (D): N 123.004 123.004 121.842 1.162 RESID 133 (D): HA 4.442 4.442 4.655 -0.213 RESID 133 (D): H 8.248 8.248 8.509 -0.261 RESID 134 (I): N 125.478 125.478 122.478 3.000 RESID 134 (I): HA 4.093 4.093 4.430 -0.337 RESID 134 (I): H 8.804 8.804 8.366 0.438 RESID 135 (M): N 127.471 127.471 127.835 -0.364 RESID 135 (M): HA 5.194 5.194 5.194 -0.000 RESID 135 (M): H 7.437 7.437 8.653 -1.216 RESID 136 (I): N 125.040 125.040 125.067 -0.027 RESID 136 (I): HA 5.577 5.577 4.632 0.945 RESID 136 (I): H 9.085 9.085 8.677 0.408 RESID 137 (G): N 112.059 112.059 113.067 -1.008 RESID 137 (G): H 8.568 8.568 8.668 -0.100 RESID 138 (F): N 119.447 119.447 119.756 -0.309 RESID 138 (F): HA 5.454 5.454 5.529 -0.075 RESID 138 (F): H 7.861 7.861 8.616 -0.755 RESID 139 (A): N 123.657 123.657 125.642 -1.985 RESID 139 (A): HA 4.735 4.735 4.638 0.097 RESID 139 (A): H 8.939 8.939 9.073 -0.134 RESID 140 (R): N 118.688 118.688 120.648 -1.960 RESID 140 (R): HA 5.074 5.074 4.392 0.682 RESID 140 (R): H 8.563 8.563 8.575 -0.012 RESID 141 (G): N 108.964 108.964 107.348 1.616 RESID 141 (G): H 9.018 9.018 8.131 0.887 RESID 143 (H): N 120.218 120.218 116.210 4.008 RESID 143 (H): H 8.998 8.998 7.846 1.152 RESID 145 (D): N 117.684 117.684 120.480 -2.796 RESID 145 (D): HA 4.700 4.700 4.667 0.033 RESID 145 (D): H 7.088 7.088 8.435 -1.347 RESID 146 (S): HA 4.140 4.140 4.437 -0.297 RESID 146 (S): H 8.220 8.220 7.796 0.424 RESID 147 (Y): N 120.867 120.867 123.789 -2.922 RESID 147 (Y): HA 4.788 4.788 4.261 0.527 RESID 147 (Y): H 7.459 7.459 8.663 -1.204 RESID 149 (F): N 120.630 120.630 122.955 -2.325 RESID 149 (F): H 8.018 8.018 8.647 -0.629 RESID 150 (D): N 115.626 115.626 115.551 0.075 RESID 150 (D): HA 4.843 4.843 4.273 0.570 RESID 150 (D): H 7.543 7.543 8.034 -0.491 RESID 151 (G): N 110.700 110.700 108.666 2.034 RESID 151 (G): H 9.074 9.074 8.213 0.861 RESID 152 (P): HA 4.026 4.026 4.600 -0.574 RESID 153 (G): N 118.786 118.786 115.140 3.646 RESID 153 (G): H 11.385 11.385 8.094 3.291 RESID 154 (N): N 120.613 120.613 124.425 -3.812 RESID 154 (N): HA 4.198 4.198 4.345 -0.147 RESID 154 (N): H 9.225 9.225 8.458 0.767 RESID 155 (T): N 118.700 118.700 113.842 4.858 RESID 155 (T): HA 5.542 5.542 4.130 1.412 RESID 155 (T): H 9.519 9.519 8.493 1.026 RESID 156 (L): N 122.765 122.765 122.211 0.554 RESID 156 (L): HA 4.942 4.942 4.812 0.130 RESID 156 (L): H 8.500 8.500 8.859 -0.359 RESID 157 (A): N 115.545 115.545 118.590 -3.045 RESID 157 (A): HA 5.007 5.007 4.994 0.013 RESID 157 (A): H 7.545 7.545 7.504 0.041 RESID 158 (H): N 111.868 111.868 114.684 -2.816 RESID 158 (H): HA 4.617 4.617 4.874 -0.257 RESID 158 (H): H 8.774 8.774 8.540 0.234 RESID 159 (A): N 118.565 118.565 121.962 -3.397 RESID 159 (A): HA 4.657 4.657 4.698 -0.041 RESID 159 (A): H 6.114 6.114 8.181 -2.067 RESID 160 (F): N 118.042 118.042 118.140 -0.098 RESID 160 (F): HA 4.481 4.481 4.786 -0.305 RESID 160 (F): H 7.897 7.897 7.956 -0.059 RESID 161 (A): N 123.548 123.548 124.708 -1.160 RESID 161 (A): HA 4.483 4.483 4.345 0.138 RESID 161 (A): H 8.089 8.089 8.636 -0.547 RESID 162 (P): HA 2.871 2.871 4.351 -1.480 RESID 163 (G): N 107.255 107.255 109.289 -2.034 RESID 163 (G): H 5.992 5.992 7.822 -1.830 RESID 165 (G): H 9.149 9.149 7.823 1.326 RESID 166 (L): HA 4.153 4.153 4.117 0.036 RESID 167 (G): N 103.338 103.338 104.061 -0.723 RESID 167 (G): H 7.774 7.774 7.373 0.401 RESID 168 (G): N 121.031 121.031 108.638 12.393 RESID 168 (G): H 7.685 7.685 7.944 -0.259 RESID 169 (D): N 123.703 123.703 121.441 2.262 RESID 169 (D): H 8.578 8.578 7.843 0.735 RESID 170 (A): N 119.569 119.569 119.093 0.476 RESID 170 (A): HA 4.704 4.704 4.689 0.015 RESID 170 (A): H 8.371 8.371 7.880 0.491 RESID 171 (H): N 120.286 120.286 119.487 0.799 RESID 171 (H): HA 5.730 5.730 4.675 1.055 RESID 171 (H): H 8.513 8.513 8.275 0.238 RESID 172 (F): N 120.919 120.919 124.100 -3.181 RESID 172 (F): H 8.457 8.457 9.005 -0.548 RESID 173 (D): N 123.993 123.993 121.127 2.866 RESID 173 (D): HA 3.896 3.896 5.017 -1.121 RESID 173 (D): H 7.915 7.915 8.735 -0.820 RESID 174 (E): N 132.684 132.684 126.366 6.318 RESID 174 (E): H 9.461 9.461 8.196 1.265 RESID 175 (D): N 117.313 117.313 118.118 -0.805 RESID 175 (D): HA 4.797 4.797 4.475 0.322 RESID 175 (D): H 8.756 8.756 8.676 0.080 RESID 176 (E): N 116.511 116.511 119.110 -2.599 RESID 176 (E): H 7.154 7.154 7.629 -0.475 RESID 177 (R): N 121.920 121.920 123.890 -1.970 RESID 177 (R): HA 4.625 4.625 4.391 0.234 RESID 177 (R): H 7.555 7.555 8.169 -0.614 RESID 178 (W): N 129.182 129.182 127.146 2.036 RESID 178 (W): HA 5.113 5.113 5.466 -0.353 RESID 178 (W): H 8.788 8.788 8.140 0.648 RESID 179 (T): N 112.874 112.874 115.052 -2.178 RESID 179 (T): HA 5.015 5.015 4.747 0.268 RESID 179 (T): H 8.946 8.946 8.591 0.355 RESID 180 (D): N 121.969 121.969 120.809 1.160 RESID 180 (D): HA 4.422 4.422 4.885 -0.463 RESID 180 (D): H 8.478 8.478 8.514 -0.036 RESID 181 (G): N 110.059 110.059 108.636 1.423 RESID 181 (G): H 8.572 8.572 8.002 0.570 RESID 182 (S): N 115.564 115.564 115.577 -0.013 RESID 182 (S): HA 4.599 4.599 4.521 0.078 RESID 182 (S): H 8.173 8.173 8.017 0.156 RESID 183 (S): N 117.066 117.066 112.810 4.256 RESID 183 (S): H 7.819 7.819 7.961 -0.142 RESID 184 (L): N 121.954 121.954 120.426 1.528 RESID 184 (L): HA 4.362 4.362 4.309 0.053 RESID 184 (L): H 8.104 8.104 8.202 -0.098 RESID 185 (G): N 108.989 108.989 105.681 3.308 RESID 185 (G): H 7.954 7.954 7.549 0.405 RESID 186 (I): N 123.084 123.084 121.541 1.543 RESID 186 (I): HA 3.779 3.779 3.155 0.624 RESID 186 (I): H 8.878 8.878 7.946 0.932 RESID 187 (N): N 126.999 126.999 126.342 0.657 RESID 187 (N): HA 4.396 4.396 4.937 -0.541 RESID 187 (N): H 8.575 8.575 8.052 0.523 RESID 188 (F): N 129.819 129.819 128.834 0.985 RESID 188 (F): HA 4.591 4.591 4.503 0.088 RESID 188 (F): H 9.365 9.365 9.250 0.115 RESID 189 (L): N 119.292 119.292 120.466 -1.174 RESID 189 (L): HA 3.833 3.833 3.737 0.096 RESID 189 (L): H 8.551 8.551 8.012 0.539 RESID 191 (A): N 120.347 120.347 119.838 0.509 RESID 191 (A): HA 4.297 4.297 4.292 0.005 RESID 191 (A): H 7.973 7.973 8.122 -0.149 RESID 192 (A): N 121.365 121.365 120.529 0.836 RESID 192 (A): HA 4.017 4.017 4.057 -0.040 RESID 192 (A): H 9.258 9.258 8.087 1.171 RESID 193 (T): N 117.027 117.027 113.927 3.100 RESID 193 (T): HA 3.825 3.825 3.801 0.024 RESID 193 (T): H 8.209 8.209 7.859 0.350 RESID 194 (H): N 120.231 120.231 122.971 -2.740 RESID 194 (H): HA 4.233 4.233 4.339 -0.106 RESID 194 (H): H 7.805 7.805 7.953 -0.148 RESID 195 (A): N 121.346 121.346 120.383 0.963 RESID 195 (A): HA 4.180 4.180 4.537 -0.357 RESID 195 (A): H 8.693 8.693 7.970 0.723 RESID 196 (L): N 114.951 114.951 116.903 -1.952 RESID 196 (L): HA 4.158 4.158 4.368 -0.210 RESID 196 (L): H 8.714 8.714 7.655 1.059 RESID 197 (G): N 107.954 107.954 106.426 1.528 RESID 197 (G): H 7.540 7.540 7.653 -0.113 RESID 198 (H): N 121.996 121.996 119.194 2.802 RESID 198 (H): HA 4.809 4.809 4.423 0.386 RESID 198 (H): H 7.205 7.205 7.491 -0.286 RESID 199 (S): N 118.570 118.570 115.113 3.457 RESID 199 (S): HA 4.448 4.448 4.449 -0.001 RESID 199 (S): H 7.886 7.886 7.961 -0.075 RESID 200 (L): N 114.779 114.779 119.842 -5.063 RESID 200 (L): H 7.106 7.106 7.316 -0.210 RESID 201 (G): N 108.350 108.350 106.380 1.970 RESID 201 (G): H 8.213 8.213 7.581 0.632 RESID 202 (M): N 119.623 119.623 117.876 1.747 RESID 202 (M): HA 4.484 4.484 4.567 -0.083 RESID 202 (M): H 8.189 8.189 7.590 0.599 RESID 203 (G): N 109.770 109.770 106.650 3.120 RESID 203 (G): H 8.413 8.413 8.386 0.028 RESID 204 (H): N 115.793 115.793 116.487 -0.694 RESID 204 (H): HA 5.374 5.374 4.972 0.402 RESID 204 (H): H 8.383 8.383 8.363 0.020 RESID 205 (S): N 115.497 115.497 113.616 1.881 RESID 205 (S): HA 4.721 4.721 4.723 -0.002 RESID 205 (S): H 7.223 7.223 8.240 -1.017 RESID 206 (S): N 119.268 119.268 113.733 5.535 RESID 206 (S): HA 3.721 3.721 4.429 -0.708 RESID 206 (S): H 8.290 8.290 8.627 -0.337 RESID 207 (D): N 126.656 126.656 121.861 4.795 RESID 207 (D): H 8.541 8.541 8.153 0.388 RESID 209 (N): N 115.911 115.911 114.269 1.642 RESID 209 (N): HA 4.616 4.616 4.753 -0.137 RESID 209 (N): H 8.374 8.374 8.696 -0.322 RESID 210 (A): N 124.929 124.929 122.513 2.416 RESID 210 (A): HA 4.154 4.154 4.570 -0.416 RESID 210 (A): H 8.182 8.182 7.382 0.800 RESID 211 (V): N 130.383 130.383 122.521 7.862 RESID 211 (V): HA 4.250 4.250 3.690 0.560 RESID 211 (V): H 11.554 11.554 9.947 1.607 RESID 212 (M): N 113.319 113.319 116.097 -2.778 RESID 212 (M): H 7.741 7.741 7.990 -0.249 RESID 213 (Y): N 130.006 130.006 123.725 6.281 RESID 213 (Y): H 7.899 7.899 7.653 0.246 RESID 215 (T): N 104.747 104.747 112.772 -8.025 RESID 215 (T): HA 4.404 4.404 4.439 -0.035 RESID 215 (T): H 6.402 6.402 7.413 -1.011 RESID 216 (Y): N 124.699 124.699 123.889 0.810 RESID 216 (Y): H 8.341 8.341 8.598 -0.257 RESID 217 (G): N 116.288 116.288 113.345 2.943 RESID 217 (G): H 7.685 7.685 6.883 0.802 RESID 218 (N): N 119.920 119.920 116.297 3.623 RESID 218 (N): HA 4.620 4.620 4.362 0.258 RESID 218 (N): H 8.221 8.221 8.570 -0.349 RESID 219 (G): N 109.601 109.601 110.090 -0.489 RESID 219 (G): H 8.072 8.072 7.563 0.509 RESID 220 (D): N 123.006 123.006 123.691 -0.685 RESID 220 (D): H 8.280 8.280 7.789 0.491 RESID 222 (Q): N 116.642 116.642 124.516 -7.874 RESID 222 (Q): H 8.215 8.215 8.594 -0.379 RESID 223 (N): N 118.361 118.361 114.935 3.426 RESID 223 (N): H 7.970 7.970 7.931 0.039 RESID 225 (K): N 122.215 122.215 125.085 -2.870 RESID 225 (K): HA 4.416 4.416 4.597 -0.181 RESID 225 (K): H 7.656 7.656 7.705 -0.049 RESID 226 (L): N 119.165 119.165 122.920 -3.755 RESID 226 (L): HA 4.088 4.088 4.579 -0.491 RESID 226 (L): H 7.984 7.984 8.590 -0.606 RESID 227 (S): N 120.520 120.520 118.243 2.277 RESID 227 (S): HA 4.676 4.676 4.752 -0.076 RESID 227 (S): H 9.646 9.646 9.300 0.346 RESID 228 (Q): HA 4.674 4.674 4.153 0.521 RESID 229 (D): HA 4.374 4.374 4.646 -0.272 RESID 229 (D): H 8.113 8.113 7.646 0.467 RESID 230 (D): N 119.878 119.878 121.486 -1.608 RESID 230 (D): HA 4.338 4.338 4.511 -0.173 RESID 230 (D): H 7.397 7.397 7.727 -0.330 RESID 231 (I): N 120.389 120.389 120.037 0.352 RESID 231 (I): HA 3.655 3.655 3.736 -0.081 RESID 231 (I): H 8.100 8.100 7.840 0.260 RESID 232 (K): N 119.084 119.084 118.965 0.119 RESID 232 (K): HA 4.095 4.095 3.925 0.170 RESID 232 (K): H 8.581 8.581 7.728 0.853 RESID 233 (G): N 106.424 106.424 105.460 0.964 RESID 233 (G): H 8.061 8.061 7.745 0.316 RESID 234 (I): N 125.166 125.166 123.422 1.744 RESID 234 (I): H 8.517 8.517 7.400 1.117 RESID 235 (Q): N 122.969 122.969 118.336 4.633 RESID 235 (Q): HA 4.381 4.381 3.431 0.950 RESID 235 (Q): H 8.291 8.291 7.891 0.400 RESID 236 (K): N 123.770 123.770 116.922 6.848 RESID 236 (K): H 8.035 8.035 7.544 0.491 RESID 237 (L): N 116.854 116.854 118.562 -1.708 RESID 237 (L): HA 3.959 3.959 4.148 -0.189 RESID 237 (L): H 6.886 6.886 7.205 -0.319 RESID 238 (Y): N 112.132 112.132 112.244 -0.112 RESID 238 (Y): HA 4.626 4.626 4.809 -0.183 RESID 238 (Y): H 7.459 7.459 7.406 0.053 RESID 239 (G): N 110.898 110.898 109.425 1.473 RESID 239 (G): H 8.442 8.442 7.629 0.813 RESID 240 (K): N 114.400 114.400 125.015 -10.615 RESID 240 (K): HA 4.804 4.804 4.418 0.386 RESID 240 (K): H 7.865 7.865 8.451 -0.586 RESID 241 (R): N 123.851 123.851 124.861 -1.010 RESID 241 (R): H 7.760 7.760 8.491 -0.731 RESID 242 (S): N 135.647 135.647 116.662 18.985 RESID 242 (S): H 9.158 9.158 8.493 0.665 N HA C CA CB H RESID 4 (A): 4.871 ----- ----- ----- ----- -0.192 RESID 5 (G): 5.837 ----- ----- ----- ----- 0.455 RESID 6 (G): 0.448 ----- ----- ----- ----- 0.798 RESID 7 (M): -0.107 ----- ----- ----- ----- 0.767 RESID 8 (S): -0.112 -0.325 ----- ----- ----- 0.157 RESID 9 (E): -5.052 0.076 ----- ----- ----- -0.068 RESID 10 (L): 0.722 ----- ----- ----- ----- -0.061 RESID 11 (Q): 0.610 0.031 ----- ----- ----- -0.470 RESID 12 (W): -0.980 ----- ----- ----- ----- 0.185 RESID 13 (E): 2.946 ----- ----- ----- ----- -0.115 RESID 14 (Q): 2.744 0.291 ----- ----- ----- 0.745 RESID 15 (A): 0.606 0.618 ----- ----- ----- 1.142 RESID 16 (Q): 3.335 -0.180 ----- ----- ----- 0.773 RESID 17 (D): 0.718 0.003 ----- ----- ----- 0.586 RESID 18 (Y): 2.606 ----- ----- ----- ----- 0.664 RESID 19 (L): -0.765 -0.024 ----- ----- ----- 0.757 RESID 20 (K): 5.310 -0.015 ----- ----- ----- 0.912 RESID 21 (R): 0.983 -0.612 ----- ----- ----- 0.291 RESID 22 (F): -7.170 ----- ----- ----- ----- -0.156 RESID 23 (Y): 0.204 ----- ----- ----- ----- -0.863 RESID 24 (L): -0.119 -0.386 ----- ----- ----- -0.548 RESID 25 (Y): -5.111 -0.173 ----- ----- ----- -0.682 RESID 26 (D): 1.170 -0.261 ----- ----- ----- -0.237 RESID 28 (E): 1.095 -0.027 ----- ----- ----- 0.386 RESID 29 (T): 0.391 -0.111 ----- ----- ----- -0.695 RESID 30 (K): -0.828 0.173 ----- ----- ----- 0.489 RESID 32 (A): -2.131 0.240 ----- ----- ----- -0.477 RESID 33 (N): 0.938 0.139 ----- ----- ----- -0.029 RESID 34 (S): 0.484 0.266 ----- ----- ----- -0.507 RESID 35 (L): 4.720 -0.496 ----- ----- ----- -0.464 RESID 36 (E): -0.353 -0.262 ----- ----- ----- 0.344 RESID 37 (A): -2.076 -0.004 ----- ----- ----- -0.423 RESID 38 (K): 0.599 0.300 ----- ----- ----- 0.430 RESID 39 (L): 3.132 -0.136 ----- ----- ----- 1.049 RESID 40 (K): -1.064 0.682 ----- ----- ----- 0.473 RESID 41 (E): 1.963 -0.219 ----- ----- ----- -0.097 RESID 42 (M): 2.670 -0.384 ----- ----- ----- -0.604 RESID 43 (Q): 1.696 -0.173 ----- ----- ----- 0.867 RESID 44 (K): -1.456 -0.013 ----- ----- ----- 0.931 RESID 45 (F): 3.884 -0.304 ----- ----- ----- 0.337 RESID 46 (F): -2.393 0.249 ----- ----- ----- 0.019 RESID 47 (G): 4.075 ----- ----- ----- ----- 0.153 RESID 48 (L): -0.995 ----- ----- ----- ----- 1.005 RESID 49 (P): ----- -0.388 ----- ----- ----- ----- RESID 50 (I): 6.318 ----- ----- ----- ----- 0.916 RESID 51 (T): 1.362 ----- ----- ----- ----- -0.062 RESID 52 (G): 2.675 ----- ----- ----- ----- -0.060 RESID 53 (M): -3.661 -0.772 ----- ----- ----- 0.178 RESID 54 (L): -2.314 -0.995 ----- ----- ----- -0.805 RESID 55 (N): -1.095 -0.029 ----- ----- ----- -1.982 RESID 56 (S): 6.963 0.048 ----- ----- ----- 0.400 RESID 57 (R): 2.236 0.005 ----- ----- ----- -0.827 RESID 58 (V): 2.222 -0.358 ----- ----- ----- -0.189 RESID 59 (I): 0.641 -0.493 ----- ----- ----- -0.693 RESID 60 (E): -0.943 ----- ----- ----- ----- -0.213 RESID 61 (I): 2.945 -0.358 ----- ----- ----- -0.192 RESID 62 (M): 5.314 -0.794 ----- ----- ----- 0.567 RESID 63 (Q): -0.616 -0.036 ----- ----- ----- 0.105 RESID 64 (K): 1.198 0.071 ----- ----- ----- -0.032 RESID 66 (R): -8.248 -0.301 ----- ----- ----- 0.422 RESID 67 (C): 1.668 -0.323 ----- ----- ----- -1.005 RESID 68 (G): -1.140 ----- ----- ----- ----- 0.939 RESID 69 (V): 11.173 -0.779 ----- ----- ----- 2.049 RESID 71 (D): -2.942 0.054 ----- ----- ----- -0.362 RESID 72 (V): -5.325 0.586 ----- ----- ----- -1.003 RESID 73 (A): -3.239 0.211 ----- ----- ----- 1.616 RESID 74 (E): -4.877 -0.016 ----- ----- ----- 0.404 RESID 75 (Y): 1.407 -0.430 ----- ----- ----- 0.536 RESID 76 (S): -0.464 ----- ----- ----- ----- -1.064 RESID 77 (L): 2.362 -0.044 ----- ----- ----- -0.612 RESID 78 (F): -4.538 0.201 ----- ----- ----- 0.079 RESID 79 (P): ----- 0.043 ----- ----- ----- ----- RESID 80 (N): -4.627 -0.153 ----- ----- ----- -0.227 RESID 81 (S): ----- -0.074 ----- ----- ----- ----- RESID 83 (K): 1.323 -0.520 ----- ----- ----- -0.065 RESID 84 (W): 0.225 -0.668 ----- ----- ----- -0.601 RESID 85 (T): -6.351 0.289 ----- ----- ----- 1.058 RESID 86 (S): 1.119 0.388 ----- ----- ----- 0.537 RESID 87 (K): -4.740 -0.242 ----- ----- ----- -0.359 RESID 88 (V): 3.992 0.048 ----- ----- ----- 0.119 RESID 89 (V): 6.931 -0.742 ----- ----- ----- -0.260 RESID 90 (T): -0.158 0.352 ----- ----- ----- 0.453 RESID 91 (Y): -2.082 0.212 ----- ----- ----- -0.702 RESID 92 (R): -1.201 -0.190 ----- ----- ----- -0.347 RESID 93 (I): 1.214 0.017 ----- ----- ----- -0.179 RESID 94 (V): 4.720 -0.418 ----- ----- ----- 0.780 RESID 95 (S): -1.512 -0.114 ----- ----- ----- -0.204 RESID 96 (Y): -2.804 ----- ----- ----- ----- -0.646 RESID 98 (R): 1.783 0.064 ----- ----- ----- 0.101 RESID 99 (D): 2.416 -0.349 ----- ----- ----- 0.937 RESID 100 (L): -2.280 0.305 ----- ----- ----- -0.288 RESID 102 (H): ----- 0.066 ----- ----- ----- ----- RESID 103 (I): -0.199 0.367 ----- ----- ----- 0.283 RESID 104 (T): 2.392 0.034 ----- ----- ----- -0.627 RESID 105 (V): 1.835 0.106 ----- ----- ----- -0.192 RESID 106 (D): 1.070 ----- ----- ----- ----- 0.623 RESID 107 (R): 2.141 -0.062 ----- ----- ----- 0.735 RESID 108 (L): 0.238 0.255 ----- ----- ----- 0.761 RESID 109 (V): 0.612 -0.083 ----- ----- ----- 0.405 RESID 110 (S): -2.267 0.399 ----- ----- ----- -0.498 RESID 111 (K): 1.149 0.110 ----- ----- ----- -0.139 RESID 112 (A): 2.631 0.344 ----- ----- ----- 1.054 RESID 113 (L): -2.804 0.283 ----- ----- ----- -0.107 RESID 114 (N): 1.193 -0.048 ----- ----- ----- 0.251 RESID 115 (M): 3.736 -0.205 ----- ----- ----- 0.926 RESID 116 (W): -0.185 -0.155 ----- ----- ----- -0.621 RESID 117 (G): -1.539 ----- ----- ----- ----- 0.609 RESID 118 (K): -0.744 -0.153 ----- ----- ----- 0.152 RESID 119 (E): -4.335 0.439 ----- ----- ----- -0.077 RESID 120 (I): -8.294 0.683 ----- ----- ----- -0.807 RESID 121 (P): ----- 0.027 ----- ----- ----- ----- RESID 122 (L): -0.741 -0.176 ----- ----- ----- -1.251 RESID 123 (H): -2.667 0.232 ----- ----- ----- -0.728 RESID 124 (F): -2.863 0.851 ----- ----- ----- 0.892 RESID 125 (R): -1.443 0.168 ----- ----- ----- -0.181 RESID 126 (K): 4.615 -0.042 ----- ----- ----- -0.123 RESID 127 (V): -0.528 0.133 ----- ----- ----- 0.763 RESID 128 (V): -2.307 -0.049 ----- ----- ----- 0.149 RESID 129 (W): -0.484 -0.024 ----- ----- ----- -0.247 RESID 130 (G): -2.799 ----- ----- ----- ----- 0.635 RESID 131 (T): 3.934 -0.096 ----- ----- ----- 0.225 RESID 132 (A): -0.440 0.024 ----- ----- ----- -0.047 RESID 133 (D): 1.162 -0.213 ----- ----- ----- -0.261 RESID 134 (I): 3.000 -0.337 ----- ----- ----- 0.438 RESID 135 (M): -0.364 -0.000 ----- ----- ----- -1.216 RESID 136 (I): -0.027 0.945 ----- ----- ----- 0.408 RESID 137 (G): -1.008 ----- ----- ----- ----- -0.100 RESID 138 (F): -0.309 -0.075 ----- ----- ----- -0.755 RESID 139 (A): -1.985 0.097 ----- ----- ----- -0.134 RESID 140 (R): -1.960 0.682 ----- ----- ----- -0.012 RESID 141 (G): 1.616 ----- ----- ----- ----- 0.887 RESID 143 (H): 4.008 ----- ----- ----- ----- 1.152 RESID 145 (D): -2.796 0.033 ----- ----- ----- -1.347 RESID 146 (S): ----- -0.297 ----- ----- ----- 0.424 RESID 147 (Y): -2.922 0.527 ----- ----- ----- -1.204 RESID 149 (F): -2.325 ----- ----- ----- ----- -0.629 RESID 150 (D): 0.075 0.570 ----- ----- ----- -0.491 RESID 151 (G): 2.034 ----- ----- ----- ----- 0.861 RESID 152 (P): ----- -0.574 ----- ----- ----- ----- RESID 153 (G): 3.646 ----- ----- ----- ----- 3.291 RESID 154 (N): -3.812 -0.147 ----- ----- ----- 0.767 RESID 155 (T): 4.858 1.412 ----- ----- ----- 1.026 RESID 156 (L): 0.554 0.130 ----- ----- ----- -0.359 RESID 157 (A): -3.045 0.013 ----- ----- ----- 0.041 RESID 158 (H): -2.816 -0.257 ----- ----- ----- 0.234 RESID 159 (A): -3.397 -0.041 ----- ----- ----- -2.067 RESID 160 (F): -0.098 -0.305 ----- ----- ----- -0.059 RESID 161 (A): -1.160 0.138 ----- ----- ----- -0.547 RESID 162 (P): ----- -1.480 ----- ----- ----- ----- RESID 163 (G): -2.034 ----- ----- ----- ----- -1.830 RESID 165 (G): ----- ----- ----- ----- ----- 1.326 RESID 166 (L): ----- 0.036 ----- ----- ----- ----- RESID 167 (G): -0.723 ----- ----- ----- ----- 0.401 RESID 168 (G): 12.393 ----- ----- ----- ----- -0.259 RESID 169 (D): 2.262 ----- ----- ----- ----- 0.735 RESID 170 (A): 0.476 0.015 ----- ----- ----- 0.491 RESID 171 (H): 0.799 1.055 ----- ----- ----- 0.238 RESID 172 (F): -3.181 ----- ----- ----- ----- -0.548 RESID 173 (D): 2.866 -1.121 ----- ----- ----- -0.820 RESID 174 (E): 6.318 ----- ----- ----- ----- 1.265 RESID 175 (D): -0.805 0.322 ----- ----- ----- 0.080 RESID 176 (E): -2.599 ----- ----- ----- ----- -0.475 RESID 177 (R): -1.970 0.234 ----- ----- ----- -0.614 RESID 178 (W): 2.036 -0.353 ----- ----- ----- 0.648 RESID 179 (T): -2.178 0.268 ----- ----- ----- 0.355 RESID 180 (D): 1.160 -0.463 ----- ----- ----- -0.036 RESID 181 (G): 1.423 ----- ----- ----- ----- 0.570 RESID 182 (S): -0.013 0.078 ----- ----- ----- 0.156 RESID 183 (S): 4.256 ----- ----- ----- ----- -0.142 RESID 184 (L): 1.528 0.053 ----- ----- ----- -0.098 RESID 185 (G): 3.308 ----- ----- ----- ----- 0.405 RESID 186 (I): 1.543 0.624 ----- ----- ----- 0.932 RESID 187 (N): 0.657 -0.541 ----- ----- ----- 0.523 RESID 188 (F): 0.985 0.088 ----- ----- ----- 0.115 RESID 189 (L): -1.174 0.096 ----- ----- ----- 0.539 RESID 191 (A): 0.509 0.005 ----- ----- ----- -0.149 RESID 192 (A): 0.836 -0.040 ----- ----- ----- 1.171 RESID 193 (T): 3.100 0.024 ----- ----- ----- 0.350 RESID 194 (H): -2.740 -0.106 ----- ----- ----- -0.148 RESID 195 (A): 0.963 -0.357 ----- ----- ----- 0.723 RESID 196 (L): -1.952 -0.210 ----- ----- ----- 1.059 RESID 197 (G): 1.528 ----- ----- ----- ----- -0.113 RESID 198 (H): 2.802 0.386 ----- ----- ----- -0.286 RESID 199 (S): 3.457 -0.001 ----- ----- ----- -0.075 RESID 200 (L): -5.063 ----- ----- ----- ----- -0.210 RESID 201 (G): 1.970 ----- ----- ----- ----- 0.632 RESID 202 (M): 1.747 -0.083 ----- ----- ----- 0.599 RESID 203 (G): 3.120 ----- ----- ----- ----- 0.028 RESID 204 (H): -0.694 0.402 ----- ----- ----- 0.020 RESID 205 (S): 1.881 -0.002 ----- ----- ----- -1.017 RESID 206 (S): 5.535 -0.708 ----- ----- ----- -0.337 RESID 207 (D): 4.795 ----- ----- ----- ----- 0.388 RESID 209 (N): 1.642 -0.137 ----- ----- ----- -0.322 RESID 210 (A): 2.416 -0.416 ----- ----- ----- 0.800 RESID 211 (V): 7.862 0.560 ----- ----- ----- 1.607 RESID 212 (M): -2.778 ----- ----- ----- ----- -0.249 RESID 213 (Y): 6.281 ----- ----- ----- ----- 0.246 RESID 215 (T): -8.025 -0.035 ----- ----- ----- -1.011 RESID 216 (Y): 0.810 ----- ----- ----- ----- -0.257 RESID 217 (G): 2.943 ----- ----- ----- ----- 0.802 RESID 218 (N): 3.623 0.258 ----- ----- ----- -0.349 RESID 219 (G): -0.489 ----- ----- ----- ----- 0.509 RESID 220 (D): -0.685 ----- ----- ----- ----- 0.491 RESID 222 (Q): -7.874 ----- ----- ----- ----- -0.379 RESID 223 (N): 3.426 ----- ----- ----- ----- 0.039 RESID 225 (K): -2.870 -0.181 ----- ----- ----- -0.049 RESID 226 (L): -3.755 -0.491 ----- ----- ----- -0.606 RESID 227 (S): 2.277 -0.076 ----- ----- ----- 0.346 RESID 228 (Q): ----- 0.521 ----- ----- ----- ----- RESID 229 (D): ----- -0.272 ----- ----- ----- 0.467 RESID 230 (D): -1.608 -0.173 ----- ----- ----- -0.330 RESID 231 (I): 0.352 -0.081 ----- ----- ----- 0.260 RESID 232 (K): 0.119 0.170 ----- ----- ----- 0.853 RESID 233 (G): 0.964 ----- ----- ----- ----- 0.316 RESID 234 (I): 1.744 ----- ----- ----- ----- 1.117 RESID 235 (Q): 4.633 0.950 ----- ----- ----- 0.400 RESID 236 (K): 6.848 ----- ----- ----- ----- 0.491 RESID 237 (L): -1.708 -0.189 ----- ----- ----- -0.319 RESID 238 (Y): -0.112 -0.183 ----- ----- ----- 0.053 RESID 239 (G): 1.473 ----- ----- ----- ----- 0.813 RESID 240 (K): -10.615 0.386 ----- ----- ----- -0.586 RESID 241 (R): -1.010 ----- ----- ----- ----- -0.731 RESID 242 (S): 18.985 ----- ----- ----- ----- 0.665 DATA CS_STAT_INFO N RMS: 3.556 ppm Count: 212 Average Difference: -0.410 +/- 3.540 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 205 Average Difference: 0.017 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.698 ppm Count: 215 Average Difference: -0.099 +/- 0.692 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 123.261 -1.571 RESID 3 (E): H 8.332 8.332 8.850 -0.518 RESID 4 (A): N 124.526 124.526 121.626 2.900 RESID 4 (A): H 8.111 8.111 7.994 0.117 RESID 5 (G): N 108.229 108.229 104.895 3.334 RESID 5 (G): H 8.286 8.286 8.127 0.159 RESID 6 (G): N 108.867 108.867 108.165 0.702 RESID 6 (G): H 8.239 8.239 7.569 0.670 RESID 7 (M): N 119.984 119.984 118.665 1.319 RESID 7 (M): H 8.044 8.044 7.199 0.845 RESID 8 (S): N 118.771 118.771 117.673 1.098 RESID 8 (S): HA 4.239 4.239 4.373 -0.134 RESID 8 (S): H 8.738 8.738 8.354 0.384 RESID 9 (E): N 122.551 122.551 128.877 -6.326 RESID 9 (E): HA 4.252 4.252 4.182 0.070 RESID 9 (E): H 8.919 8.919 9.038 -0.119 RESID 10 (L): N 120.638 120.638 120.129 0.509 RESID 10 (L): H 8.017 8.017 7.772 0.245 RESID 11 (Q): N 119.889 119.889 119.059 0.830 RESID 11 (Q): HA 4.134 4.134 4.127 0.007 RESID 11 (Q): H 7.807 7.807 7.782 0.025 RESID 12 (W): N 120.951 120.951 121.910 -0.959 RESID 12 (W): H 8.202 8.202 8.429 -0.227 RESID 13 (E): N 121.870 121.870 118.956 2.914 RESID 13 (E): H 8.436 8.436 7.790 0.646 RESID 14 (Q): N 120.646 120.646 117.660 2.986 RESID 14 (Q): HA 4.169 4.169 3.709 0.460 RESID 14 (Q): H 8.159 8.159 7.811 0.348 RESID 15 (A): N 123.216 123.216 121.372 1.844 RESID 15 (A): HA 4.338 4.338 3.994 0.344 RESID 15 (A): H 8.355 8.355 7.461 0.894 RESID 16 (Q): N 117.766 117.766 116.161 1.605 RESID 16 (Q): HA 3.705 3.705 4.004 -0.299 RESID 16 (Q): H 8.440 8.440 7.449 0.991 RESID 17 (D): N 120.090 120.090 121.215 -1.125 RESID 17 (D): HA 4.463 4.463 4.407 0.056 RESID 17 (D): H 7.899 7.899 7.402 0.497 RESID 18 (Y): N 122.296 122.296 118.196 4.100 RESID 18 (Y): H 8.264 8.264 7.717 0.547 RESID 19 (L): N 117.675 117.675 120.987 -3.312 RESID 19 (L): HA 4.125 4.125 4.355 -0.230 RESID 19 (L): H 8.687 8.687 7.766 0.921 RESID 20 (K): N 124.620 124.620 118.549 6.071 RESID 20 (K): HA 4.143 4.143 4.132 0.011 RESID 20 (K): H 8.790 8.790 8.043 0.747 RESID 21 (R): N 117.608 117.608 116.967 0.641 RESID 21 (R): HA 3.697 3.697 4.185 -0.488 RESID 21 (R): H 7.835 7.835 7.802 0.033 RESID 22 (F): N 112.136 112.136 119.242 -7.106 RESID 22 (F): H 8.003 8.003 7.592 0.411 RESID 23 (Y): N 116.244 116.244 116.705 -0.461 RESID 23 (Y): H 7.678 7.678 8.386 -0.708 RESID 24 (L): N 115.582 115.582 114.805 0.777 RESID 24 (L): HA 4.135 4.135 4.667 -0.532 RESID 24 (L): H 7.238 7.238 7.838 -0.600 RESID 25 (Y): N 119.996 119.996 123.123 -3.127 RESID 25 (Y): HA 4.405 4.405 4.504 -0.099 RESID 25 (Y): H 7.826 7.826 8.541 -0.715 RESID 26 (D): N 129.292 129.292 127.103 2.189 RESID 26 (D): HA 4.461 4.461 4.549 -0.088 RESID 26 (D): H 8.121 8.121 8.070 0.051 RESID 28 (E): N 122.115 122.115 121.679 0.436 RESID 28 (E): HA 4.281 4.281 4.289 -0.008 RESID 28 (E): H 8.262 8.262 7.716 0.546 RESID 29 (T): N 114.171 114.171 115.082 -0.911 RESID 29 (T): HA 4.222 4.222 4.168 0.054 RESID 29 (T): H 7.496 7.496 8.429 -0.933 RESID 30 (K): N 123.019 123.019 122.505 0.514 RESID 30 (K): HA 4.218 4.218 4.124 0.094 RESID 30 (K): H 8.154 8.154 7.501 0.653 RESID 32 (A): N 126.481 126.481 124.188 2.293 RESID 32 (A): HA 4.250 4.250 3.914 0.336 RESID 32 (A): H 8.424 8.424 8.772 -0.348 RESID 33 (N): N 116.834 116.834 115.858 0.976 RESID 33 (N): HA 4.698 4.698 4.567 0.131 RESID 33 (N): H 8.312 8.312 8.618 -0.306 RESID 34 (S): N 116.960 116.960 117.180 -0.220 RESID 34 (S): HA 4.522 4.522 4.280 0.242 RESID 34 (S): H 8.112 8.112 8.023 0.089 RESID 35 (L): N 125.335 125.335 121.674 3.661 RESID 35 (L): HA 3.551 3.551 4.097 -0.546 RESID 35 (L): H 8.324 8.324 8.361 -0.037 RESID 36 (E): N 119.302 119.302 120.596 -1.294 RESID 36 (E): HA 3.943 3.943 4.185 -0.242 RESID 36 (E): H 8.239 8.239 7.917 0.322 RESID 37 (A): N 120.683 120.683 121.916 -1.233 RESID 37 (A): HA 4.047 4.047 4.106 -0.059 RESID 37 (A): H 7.898 7.898 8.701 -0.803 RESID 38 (K): N 119.470 119.470 119.094 0.376 RESID 38 (K): HA 4.333 4.333 4.075 0.258 RESID 38 (K): H 8.217 8.217 7.894 0.323 RESID 39 (L): N 122.664 122.664 120.992 1.672 RESID 39 (L): HA 3.914 3.914 4.046 -0.132 RESID 39 (L): H 8.658 8.658 7.921 0.737 RESID 40 (K): N 118.301 118.301 117.679 0.622 RESID 40 (K): HA 4.673 4.673 4.184 0.489 RESID 40 (K): H 8.221 8.221 8.571 -0.350 RESID 41 (E): N 121.462 121.462 121.006 0.456 RESID 41 (E): HA 4.068 4.068 4.107 -0.039 RESID 41 (E): H 7.736 7.736 7.708 0.028 RESID 42 (M): N 123.761 123.761 119.876 3.885 RESID 42 (M): HA 4.046 4.046 4.085 -0.039 RESID 42 (M): H 7.672 7.672 7.792 -0.120 RESID 43 (Q): N 120.035 120.035 118.290 1.745 RESID 43 (Q): HA 3.796 3.796 4.033 -0.237 RESID 43 (Q): H 8.904 8.904 8.381 0.523 RESID 44 (K): N 119.131 119.131 117.771 1.360 RESID 44 (K): HA 4.052 4.052 4.235 -0.183 RESID 44 (K): H 8.511 8.511 7.484 1.027 RESID 45 (F): N 123.544 123.544 118.801 4.743 RESID 45 (F): HA 3.850 3.850 4.100 -0.250 RESID 45 (F): H 8.438 8.438 8.012 0.426 RESID 46 (F): N 112.789 112.789 114.681 -1.892 RESID 46 (F): HA 4.582 4.582 5.002 -0.420 RESID 46 (F): H 8.273 8.273 7.301 0.972 RESID 47 (G): N 110.408 110.408 107.114 3.294 RESID 47 (G): H 7.922 7.922 7.362 0.560 RESID 48 (L): N 121.853 121.853 122.590 -0.737 RESID 48 (L): H 8.747 8.747 7.574 1.173 RESID 49 (P): HA 4.201 4.201 4.444 -0.243 RESID 50 (I): N 127.000 127.000 118.997 8.003 RESID 50 (I): H 8.529 8.529 7.446 1.083 RESID 51 (T): N 116.519 116.519 115.779 0.740 RESID 51 (T): H 7.980 7.980 8.074 -0.094 RESID 52 (G): N 112.725 112.725 112.958 -0.233 RESID 52 (G): H 9.483 9.483 8.959 0.524 RESID 53 (M): N 116.735 116.735 119.223 -2.488 RESID 53 (M): HA 4.044 4.044 4.674 -0.630 RESID 53 (M): H 7.969 7.969 7.697 0.272 RESID 54 (L): N 122.602 122.602 127.704 -5.102 RESID 54 (L): HA 3.706 3.706 4.572 -0.866 RESID 54 (L): H 7.926 7.926 8.698 -0.772 RESID 55 (N): N 115.755 115.755 118.178 -2.423 RESID 55 (N): HA 4.740 4.740 4.900 -0.160 RESID 55 (N): H 6.555 6.555 8.816 -2.261 RESID 56 (S): N 121.450 121.450 115.820 5.630 RESID 56 (S): HA 4.662 4.662 4.824 -0.162 RESID 56 (S): H 8.205 8.205 7.655 0.550 RESID 57 (R): N 123.219 123.219 121.966 1.253 RESID 57 (R): HA 4.206 4.206 4.094 0.112 RESID 57 (R): H 7.883 7.883 8.672 -0.789 RESID 58 (V): N 118.843 118.843 118.163 0.680 RESID 58 (V): HA 3.300 3.300 3.900 -0.600 RESID 58 (V): H 7.594 7.594 8.089 -0.495 RESID 59 (I): N 119.212 119.212 118.351 0.861 RESID 59 (I): HA 3.469 3.469 4.010 -0.541 RESID 59 (I): H 7.326 7.326 7.778 -0.452 RESID 60 (E): N 119.544 119.544 120.730 -1.186 RESID 60 (E): H 7.880 7.880 8.278 -0.398 RESID 61 (I): N 118.812 118.812 115.328 3.484 RESID 61 (I): HA 3.442 3.442 3.792 -0.350 RESID 61 (I): H 7.217 7.217 7.509 -0.292 RESID 62 (M): N 120.202 120.202 115.706 4.496 RESID 62 (M): HA 3.419 3.419 4.144 -0.725 RESID 62 (M): H 7.820 7.820 7.410 0.410 RESID 63 (Q): N 116.274 116.274 116.363 -0.089 RESID 63 (Q): HA 4.241 4.241 4.218 0.023 RESID 63 (Q): H 7.442 7.442 7.409 0.033 RESID 64 (K): N 121.450 121.450 120.569 0.881 RESID 64 (K): HA 4.499 4.499 4.371 0.128 RESID 64 (K): H 7.474 7.474 7.627 -0.153 RESID 66 (R): N 113.173 113.173 121.142 -7.969 RESID 66 (R): HA 4.439 4.439 4.959 -0.520 RESID 66 (R): H 8.151 8.151 7.649 0.502 RESID 67 (C): N 121.794 121.794 120.101 1.693 RESID 67 (C): HA 4.420 4.420 4.667 -0.247 RESID 67 (C): H 7.709 7.709 8.780 -1.071 RESID 68 (G): N 116.255 116.255 117.740 -1.485 RESID 68 (G): H 9.707 9.707 9.036 0.671 RESID 69 (V): N 126.541 126.541 115.686 10.855 RESID 69 (V): HA 3.807 3.807 4.689 -0.882 RESID 69 (V): H 9.118 9.118 7.380 1.738 RESID 71 (D): N 119.114 119.114 120.381 -1.267 RESID 71 (D): HA 4.483 4.483 4.578 -0.095 RESID 71 (D): H 8.067 8.067 8.808 -0.741 RESID 72 (V): N 112.988 112.988 116.571 -3.583 RESID 72 (V): HA 4.281 4.281 3.362 0.919 RESID 72 (V): H 6.438 6.438 7.422 -0.984 RESID 73 (A): N 125.902 125.902 127.606 -1.704 RESID 73 (A): HA 4.267 4.267 4.465 -0.198 RESID 73 (A): H 8.171 8.171 6.769 1.402 RESID 74 (E): N 120.835 120.835 122.183 -1.348 RESID 74 (E): HA 4.083 4.083 4.456 -0.373 RESID 74 (E): H 8.385 8.385 8.358 0.027 RESID 75 (Y): N 121.820 121.820 121.431 0.389 RESID 75 (Y): HA 4.394 4.394 4.872 -0.478 RESID 75 (Y): H 8.102 8.102 7.542 0.560 RESID 76 (S): N 117.881 117.881 118.727 -0.846 RESID 76 (S): H 7.718 7.718 8.816 -1.098 RESID 77 (L): N 123.835 123.835 121.738 2.097 RESID 77 (L): HA 4.092 4.092 4.073 0.019 RESID 77 (L): H 8.033 8.033 8.680 -0.647 RESID 78 (F): N 118.893 118.893 122.689 -3.796 RESID 78 (F): HA 4.845 4.845 4.703 0.142 RESID 78 (F): H 7.822 7.822 7.915 -0.093 RESID 79 (P): HA 4.331 4.331 4.283 0.048 RESID 80 (N): N 118.184 118.184 120.031 -1.847 RESID 80 (N): HA 4.680 4.680 5.086 -0.406 RESID 80 (N): H 8.106 8.106 8.317 -0.211 RESID 81 (S): HA 4.636 4.636 4.909 -0.273 RESID 83 (K): N 114.696 114.696 114.593 0.103 RESID 83 (K): HA 4.223 4.223 4.564 -0.341 RESID 83 (K): H 7.361 7.361 7.316 0.045 RESID 84 (W): N 122.459 122.459 122.170 0.289 RESID 84 (W): HA 4.003 4.003 4.700 -0.697 RESID 84 (W): H 8.020 8.020 8.466 -0.446 RESID 85 (T): N 113.482 113.482 118.603 -5.121 RESID 85 (T): HA 4.586 4.586 4.338 0.248 RESID 85 (T): H 8.833 8.833 8.035 0.798 RESID 86 (S): N 117.316 117.316 115.518 1.798 RESID 86 (S): HA 4.665 4.665 4.188 0.477 RESID 86 (S): H 7.724 7.724 6.998 0.726 RESID 87 (K): N 120.411 120.411 121.727 -1.316 RESID 87 (K): HA 4.139 4.139 4.190 -0.051 RESID 87 (K): H 8.312 8.312 8.625 -0.313 RESID 88 (V): N 117.674 117.674 111.091 6.583 RESID 88 (V): HA 4.651 4.651 4.480 0.171 RESID 88 (V): H 7.425 7.425 7.401 0.024 RESID 89 (V): N 131.493 131.493 125.916 5.577 RESID 89 (V): HA 4.141 4.141 4.661 -0.520 RESID 89 (V): H 8.574 8.574 8.881 -0.307 RESID 90 (T): N 118.245 118.245 120.475 -2.230 RESID 90 (T): HA 5.627 5.627 5.359 0.268 RESID 90 (T): H 9.021 9.021 8.558 0.463 RESID 91 (Y): N 118.267 118.267 120.862 -2.595 RESID 91 (Y): HA 5.674 5.674 5.741 -0.067 RESID 91 (Y): H 8.555 8.555 9.282 -0.727 RESID 92 (R): N 120.260 120.260 121.248 -0.988 RESID 92 (R): HA 4.646 4.646 5.239 -0.593 RESID 92 (R): H 8.513 8.513 9.152 -0.639 RESID 93 (I): N 128.361 128.361 126.633 1.728 RESID 93 (I): HA 4.619 4.619 4.691 -0.072 RESID 93 (I): H 8.878 8.878 9.001 -0.123 RESID 94 (V): N 126.374 126.374 123.056 3.318 RESID 94 (V): HA 4.000 4.000 4.252 -0.252 RESID 94 (V): H 9.492 9.492 8.679 0.813 RESID 95 (S): N 113.303 113.303 114.213 -0.910 RESID 95 (S): HA 4.705 4.705 4.761 -0.056 RESID 95 (S): H 7.431 7.431 7.521 -0.090 RESID 96 (Y): N 117.054 117.054 119.177 -2.123 RESID 96 (Y): H 8.255 8.255 8.327 -0.072 RESID 98 (R): N 128.445 128.445 125.094 3.351 RESID 98 (R): HA 4.338 4.338 4.398 -0.060 RESID 98 (R): H 8.964 8.964 8.542 0.422 RESID 99 (D): N 120.412 120.412 119.022 1.390 RESID 99 (D): HA 4.335 4.335 4.501 -0.166 RESID 99 (D): H 8.695 8.695 7.718 0.977 RESID 100 (L): N 116.851 116.851 118.914 -2.063 RESID 100 (L): HA 4.933 4.933 4.537 0.396 RESID 100 (L): H 6.902 6.902 7.308 -0.406 RESID 102 (H): HA 4.167 4.167 4.137 0.030 RESID 103 (I): N 115.469 115.469 113.352 2.117 RESID 103 (I): HA 4.173 4.173 3.964 0.209 RESID 103 (I): H 8.296 8.296 8.094 0.202 RESID 104 (T): N 119.413 119.413 116.502 2.911 RESID 104 (T): HA 4.019 4.019 4.226 -0.207 RESID 104 (T): H 6.915 6.915 7.269 -0.354 RESID 105 (V): N 123.232 123.232 119.670 3.562 RESID 105 (V): HA 3.414 3.414 3.861 -0.447 RESID 105 (V): H 7.379 7.379 7.407 -0.028 RESID 106 (D): N 120.160 120.160 121.352 -1.192 RESID 106 (D): H 8.615 8.615 7.948 0.667 RESID 107 (R): N 121.041 121.041 119.255 1.786 RESID 107 (R): HA 4.090 4.090 4.035 0.055 RESID 107 (R): H 8.372 8.372 7.583 0.789 RESID 108 (L): N 121.644 121.644 118.986 2.658 RESID 108 (L): HA 4.253 4.253 4.120 0.133 RESID 108 (L): H 8.768 8.768 8.527 0.241 RESID 109 (V): N 120.347 120.347 120.059 0.288 RESID 109 (V): HA 3.371 3.371 3.393 -0.022 RESID 109 (V): H 8.762 8.762 8.209 0.553 RESID 110 (S): N 112.949 112.949 115.523 -2.574 RESID 110 (S): HA 4.270 4.270 3.716 0.554 RESID 110 (S): H 7.605 7.605 8.196 -0.591 RESID 111 (K): N 122.434 122.434 121.232 1.202 RESID 111 (K): HA 4.042 4.042 4.009 0.033 RESID 111 (K): H 8.146 8.146 7.692 0.454 RESID 112 (A): N 124.099 124.099 121.686 2.413 RESID 112 (A): HA 4.077 4.077 3.580 0.497 RESID 112 (A): H 8.270 8.270 7.508 0.762 RESID 113 (L): N 116.251 116.251 119.206 -2.955 RESID 113 (L): HA 3.722 3.722 3.519 0.203 RESID 113 (L): H 8.019 8.019 7.468 0.551 RESID 114 (N): N 116.659 116.659 116.303 0.356 RESID 114 (N): HA 4.529 4.529 4.644 -0.115 RESID 114 (N): H 8.197 8.197 8.245 -0.048 RESID 115 (M): N 122.118 122.118 117.678 4.440 RESID 115 (M): HA 4.013 4.013 4.245 -0.232 RESID 115 (M): H 7.918 7.918 7.279 0.639 RESID 116 (W): N 117.117 117.117 119.995 -2.878 RESID 116 (W): HA 4.510 4.510 4.519 -0.009 RESID 116 (W): H 6.773 6.773 7.528 -0.755 RESID 117 (G): N 104.656 104.656 106.362 -1.706 RESID 117 (G): H 9.305 9.305 8.906 0.399 RESID 118 (K): N 118.567 118.567 119.135 -0.568 RESID 118 (K): HA 4.177 4.177 4.283 -0.106 RESID 118 (K): H 7.947 7.947 7.492 0.455 RESID 119 (E): N 113.899 113.899 117.237 -3.338 RESID 119 (E): HA 4.808 4.808 4.446 0.362 RESID 119 (E): H 7.773 7.773 7.723 0.050 RESID 120 (I): N 111.215 111.215 122.124 -10.909 RESID 120 (I): HA 5.321 5.321 4.757 0.564 RESID 120 (I): H 7.528 7.528 8.239 -0.711 RESID 121 (P): HA 4.621 4.621 4.684 -0.063 RESID 122 (L): N 121.481 121.481 119.309 2.172 RESID 122 (L): HA 4.292 4.292 4.564 -0.272 RESID 122 (L): H 6.815 6.815 7.571 -0.756 RESID 123 (H): N 120.769 120.769 119.060 1.709 RESID 123 (H): HA 4.592 4.592 4.730 -0.138 RESID 123 (H): H 7.709 7.709 8.335 -0.626 RESID 124 (F): N 120.530 120.530 119.774 0.756 RESID 124 (F): HA 5.812 5.812 4.937 0.875 RESID 124 (F): H 8.306 8.306 7.446 0.860 RESID 125 (R): N 123.891 123.891 122.734 1.157 RESID 125 (R): HA 4.653 4.653 4.708 -0.055 RESID 125 (R): H 8.408 8.408 9.003 -0.595 RESID 126 (K): N 130.178 130.178 124.577 5.601 RESID 126 (K): HA 3.361 3.361 3.205 0.156 RESID 126 (K): H 8.468 8.468 8.575 -0.107 RESID 127 (V): N 125.180 125.180 126.223 -1.043 RESID 127 (V): HA 4.508 4.508 4.396 0.112 RESID 127 (V): H 8.679 8.679 8.273 0.406 RESID 128 (V): N 117.584 117.584 118.957 -1.373 RESID 128 (V): HA 4.286 4.286 4.516 -0.230 RESID 128 (V): H 8.469 8.469 8.407 0.062 RESID 129 (W): N 119.805 119.805 121.683 -1.878 RESID 129 (W): HA 4.686 4.686 4.731 -0.045 RESID 129 (W): H 7.447 7.447 7.793 -0.346 RESID 130 (G): N 109.844 109.844 113.843 -3.999 RESID 130 (G): H 8.072 8.072 7.686 0.386 RESID 131 (T): N 116.125 116.125 112.976 3.149 RESID 131 (T): HA 4.123 4.123 4.160 -0.037 RESID 131 (T): H 8.196 8.196 8.115 0.081 RESID 132 (A): N 129.613 129.613 129.210 0.403 RESID 132 (A): HA 4.511 4.511 4.460 0.051 RESID 132 (A): H 7.919 7.919 7.930 -0.011 RESID 133 (D): N 123.004 123.004 121.850 1.154 RESID 133 (D): HA 4.442 4.442 4.611 -0.169 RESID 133 (D): H 8.248 8.248 8.409 -0.161 RESID 134 (I): N 125.478 125.478 122.288 3.190 RESID 134 (I): HA 4.093 4.093 4.265 -0.172 RESID 134 (I): H 8.804 8.804 8.339 0.465 RESID 135 (M): N 127.471 127.471 127.965 -0.494 RESID 135 (M): HA 5.194 5.194 5.129 0.065 RESID 135 (M): H 7.437 7.437 8.503 -1.066 RESID 136 (I): N 125.040 125.040 125.151 -0.111 RESID 136 (I): HA 5.577 5.577 4.478 1.099 RESID 136 (I): H 9.085 9.085 8.586 0.499 RESID 137 (G): N 112.059 112.059 114.459 -2.400 RESID 137 (G): H 8.568 8.568 8.540 0.028 RESID 138 (F): N 119.447 119.447 120.746 -1.299 RESID 138 (F): HA 5.454 5.454 5.640 -0.186 RESID 138 (F): H 7.861 7.861 8.641 -0.780 RESID 139 (A): N 123.657 123.657 126.350 -2.693 RESID 139 (A): HA 4.735 4.735 4.740 -0.005 RESID 139 (A): H 8.939 8.939 8.913 0.026 RESID 140 (R): N 118.688 118.688 120.120 -1.432 RESID 140 (R): HA 5.074 5.074 4.490 0.584 RESID 140 (R): H 8.563 8.563 8.507 0.056 RESID 141 (G): N 108.964 108.964 107.311 1.653 RESID 141 (G): H 9.018 9.018 8.410 0.608 RESID 143 (H): N 120.218 120.218 113.677 6.541 RESID 143 (H): H 8.998 8.998 8.167 0.831 RESID 145 (D): N 117.684 117.684 120.024 -2.340 RESID 145 (D): HA 4.700 4.700 4.408 0.292 RESID 145 (D): H 7.088 7.088 8.349 -1.261 RESID 146 (S): HA 4.140 4.140 4.150 -0.010 RESID 146 (S): H 8.220 8.220 7.176 1.044 RESID 147 (Y): N 120.867 120.867 125.653 -4.786 RESID 147 (Y): HA 4.788 4.788 4.071 0.717 RESID 147 (Y): H 7.459 7.459 8.693 -1.234 RESID 149 (F): N 120.630 120.630 119.987 0.643 RESID 149 (F): H 8.018 8.018 8.724 -0.706 RESID 150 (D): N 115.626 115.626 115.061 0.565 RESID 150 (D): HA 4.843 4.843 4.380 0.463 RESID 150 (D): H 7.543 7.543 7.767 -0.224 RESID 151 (G): N 110.700 110.700 106.593 4.107 RESID 151 (G): H 9.074 9.074 8.133 0.941 RESID 152 (P): HA 4.026 4.026 4.579 -0.553 RESID 153 (G): N 118.786 118.786 115.997 2.789 RESID 153 (G): H 11.385 11.385 8.021 3.364 RESID 154 (N): N 120.613 120.613 125.123 -4.510 RESID 154 (N): HA 4.198 4.198 4.428 -0.230 RESID 154 (N): H 9.225 9.225 8.507 0.718 RESID 155 (T): N 118.700 118.700 116.822 1.878 RESID 155 (T): HA 5.542 5.542 4.057 1.485 RESID 155 (T): H 9.519 9.519 8.861 0.658 RESID 156 (L): N 122.765 122.765 124.503 -1.738 RESID 156 (L): HA 4.942 4.942 4.346 0.596 RESID 156 (L): H 8.500 8.500 8.900 -0.400 RESID 157 (A): N 115.545 115.545 115.172 0.373 RESID 157 (A): HA 5.007 5.007 4.949 0.058 RESID 157 (A): H 7.545 7.545 7.408 0.137 RESID 158 (H): N 111.868 111.868 115.205 -3.337 RESID 158 (H): HA 4.617 4.617 4.877 -0.260 RESID 158 (H): H 8.774 8.774 8.736 0.038 RESID 159 (A): N 118.565 118.565 122.946 -4.381 RESID 159 (A): HA 4.657 4.657 4.925 -0.268 RESID 159 (A): H 6.114 6.114 8.331 -2.217 RESID 160 (F): N 118.042 118.042 120.881 -2.839 RESID 160 (F): HA 4.481 4.481 4.534 -0.053 RESID 160 (F): H 7.897 7.897 8.469 -0.572 RESID 161 (A): N 123.548 123.548 123.526 0.022 RESID 161 (A): HA 4.483 4.483 4.551 -0.068 RESID 161 (A): H 8.089 8.089 8.569 -0.480 RESID 162 (P): HA 2.871 2.871 4.553 -1.683 RESID 163 (G): N 107.255 107.255 111.087 -3.832 RESID 163 (G): H 5.992 5.992 7.623 -1.631 RESID 165 (G): H 9.149 9.149 8.633 0.516 RESID 166 (L): HA 4.153 4.153 4.113 0.040 RESID 167 (G): N 103.338 103.338 103.759 -0.421 RESID 167 (G): H 7.774 7.774 7.377 0.397 RESID 168 (G): N 121.031 121.031 111.551 9.480 RESID 168 (G): H 7.685 7.685 8.026 -0.341 RESID 169 (D): N 123.703 123.703 125.105 -1.402 RESID 169 (D): H 8.578 8.578 7.757 0.821 RESID 170 (A): N 119.569 119.569 123.906 -4.337 RESID 170 (A): HA 4.704 4.704 4.794 -0.090 RESID 170 (A): H 8.371 8.371 8.020 0.351 RESID 171 (H): N 120.286 120.286 120.959 -0.673 RESID 171 (H): HA 5.730 5.730 5.050 0.680 RESID 171 (H): H 8.513 8.513 8.629 -0.116 RESID 172 (F): N 120.919 120.919 125.053 -4.134 RESID 172 (F): H 8.457 8.457 9.084 -0.627 RESID 173 (D): N 123.993 123.993 123.825 0.168 RESID 173 (D): HA 3.896 3.896 4.955 -1.059 RESID 173 (D): H 7.915 7.915 8.843 -0.928 RESID 174 (E): N 132.684 132.684 125.969 6.715 RESID 174 (E): H 9.461 9.461 8.710 0.751 RESID 175 (D): N 117.313 117.313 118.687 -1.374 RESID 175 (D): HA 4.797 4.797 4.554 0.243 RESID 175 (D): H 8.756 8.756 8.368 0.388 RESID 176 (E): N 116.511 116.511 119.060 -2.549 RESID 176 (E): H 7.154 7.154 8.199 -1.045 RESID 177 (R): N 121.920 121.920 124.600 -2.680 RESID 177 (R): HA 4.625 4.625 4.346 0.279 RESID 177 (R): H 7.555 7.555 8.140 -0.585 RESID 178 (W): N 129.182 129.182 126.994 2.188 RESID 178 (W): HA 5.113 5.113 5.419 -0.306 RESID 178 (W): H 8.788 8.788 8.138 0.650 RESID 179 (T): N 112.874 112.874 115.011 -2.137 RESID 179 (T): HA 5.015 5.015 4.773 0.242 RESID 179 (T): H 8.946 8.946 8.872 0.074 RESID 180 (D): N 121.969 121.969 122.103 -0.134 RESID 180 (D): HA 4.422 4.422 4.839 -0.417 RESID 180 (D): H 8.478 8.478 8.550 -0.072 RESID 181 (G): N 110.059 110.059 108.732 1.327 RESID 181 (G): H 8.572 8.572 8.408 0.164 RESID 182 (S): N 115.564 115.564 116.838 -1.274 RESID 182 (S): HA 4.599 4.599 4.553 0.046 RESID 182 (S): H 8.173 8.173 8.065 0.108 RESID 183 (S): N 117.066 117.066 114.615 2.451 RESID 183 (S): H 7.819 7.819 8.288 -0.469 RESID 184 (L): N 121.954 121.954 122.046 -0.092 RESID 184 (L): HA 4.362 4.362 4.312 0.050 RESID 184 (L): H 8.104 8.104 7.466 0.638 RESID 185 (G): N 108.989 108.989 105.522 3.467 RESID 185 (G): H 7.954 7.954 7.376 0.578 RESID 186 (I): N 123.084 123.084 121.599 1.485 RESID 186 (I): HA 3.779 3.779 3.696 0.083 RESID 186 (I): H 8.878 8.878 8.101 0.777 RESID 187 (N): N 126.999 126.999 125.719 1.280 RESID 187 (N): HA 4.396 4.396 4.710 -0.314 RESID 187 (N): H 8.575 8.575 8.037 0.538 RESID 188 (F): N 129.819 129.819 128.343 1.476 RESID 188 (F): HA 4.591 4.591 4.483 0.108 RESID 188 (F): H 9.365 9.365 9.320 0.045 RESID 189 (L): N 119.292 119.292 122.008 -2.716 RESID 189 (L): HA 3.833 3.833 3.856 -0.023 RESID 189 (L): H 8.551 8.551 8.224 0.327 RESID 191 (A): N 120.347 120.347 121.046 -0.699 RESID 191 (A): HA 4.297 4.297 4.159 0.138 RESID 191 (A): H 7.973 7.973 7.600 0.373 RESID 192 (A): N 121.365 121.365 120.741 0.624 RESID 192 (A): HA 4.017 4.017 3.931 0.086 RESID 192 (A): H 9.258 9.258 8.245 1.013 RESID 193 (T): N 117.027 117.027 112.633 4.394 RESID 193 (T): HA 3.825 3.825 3.610 0.215 RESID 193 (T): H 8.209 8.209 7.568 0.641 RESID 194 (H): N 120.231 120.231 122.862 -2.631 RESID 194 (H): HA 4.233 4.233 4.286 -0.053 RESID 194 (H): H 7.805 7.805 7.920 -0.115 RESID 195 (A): N 121.346 121.346 119.141 2.205 RESID 195 (A): HA 4.180 4.180 4.378 -0.198 RESID 195 (A): H 8.693 8.693 7.655 1.038 RESID 196 (L): N 114.951 114.951 117.467 -2.516 RESID 196 (L): HA 4.158 4.158 4.242 -0.084 RESID 196 (L): H 8.714 8.714 7.664 1.050 RESID 197 (G): N 107.954 107.954 105.667 2.287 RESID 197 (G): H 7.540 7.540 7.518 0.022 RESID 198 (H): N 121.996 121.996 119.236 2.760 RESID 198 (H): HA 4.809 4.809 4.689 0.120 RESID 198 (H): H 7.205 7.205 7.328 -0.123 RESID 199 (S): N 118.570 118.570 115.354 3.216 RESID 199 (S): HA 4.448 4.448 4.394 0.054 RESID 199 (S): H 7.886 7.886 8.402 -0.516 RESID 200 (L): N 114.779 114.779 118.194 -3.415 RESID 200 (L): H 7.106 7.106 7.516 -0.410 RESID 201 (G): N 108.350 108.350 103.727 4.623 RESID 201 (G): H 8.213 8.213 7.724 0.489 RESID 202 (M): N 119.623 119.623 119.920 -0.297 RESID 202 (M): HA 4.484 4.484 4.128 0.356 RESID 202 (M): H 8.189 8.189 8.151 0.038 RESID 203 (G): N 109.770 109.770 106.029 3.741 RESID 203 (G): H 8.413 8.413 8.236 0.177 RESID 204 (H): N 115.793 115.793 116.093 -0.300 RESID 204 (H): HA 5.374 5.374 4.946 0.428 RESID 204 (H): H 8.383 8.383 8.396 -0.013 RESID 205 (S): N 115.497 115.497 113.960 1.537 RESID 205 (S): HA 4.721 4.721 4.891 -0.170 RESID 205 (S): H 7.223 7.223 8.598 -1.375 RESID 206 (S): N 119.268 119.268 115.453 3.815 RESID 206 (S): HA 3.721 3.721 4.667 -0.946 RESID 206 (S): H 8.290 8.290 8.684 -0.394 RESID 207 (D): N 126.656 126.656 121.945 4.711 RESID 207 (D): H 8.541 8.541 8.204 0.337 RESID 209 (N): N 115.911 115.911 115.448 0.463 RESID 209 (N): HA 4.616 4.616 4.705 -0.089 RESID 209 (N): H 8.374 8.374 7.864 0.510 RESID 210 (A): N 124.929 124.929 121.904 3.025 RESID 210 (A): HA 4.154 4.154 4.512 -0.358 RESID 210 (A): H 8.182 8.182 7.508 0.674 RESID 211 (V): N 130.383 130.383 123.100 7.283 RESID 211 (V): HA 4.250 4.250 3.572 0.678 RESID 211 (V): H 11.554 11.554 9.961 1.593 RESID 212 (M): N 113.319 113.319 116.442 -3.123 RESID 212 (M): H 7.741 7.741 8.772 -1.031 RESID 213 (Y): N 130.006 130.006 123.090 6.916 RESID 213 (Y): H 7.899 7.899 7.404 0.495 RESID 215 (T): N 104.747 104.747 108.714 -3.967 RESID 215 (T): HA 4.404 4.404 4.561 -0.157 RESID 215 (T): H 6.402 6.402 7.209 -0.807 RESID 216 (Y): N 124.699 124.699 122.010 2.689 RESID 216 (Y): H 8.341 8.341 8.744 -0.403 RESID 217 (G): N 116.288 116.288 112.388 3.900 RESID 217 (G): H 7.685 7.685 7.761 -0.076 RESID 218 (N): N 119.920 119.920 116.371 3.549 RESID 218 (N): HA 4.620 4.620 4.227 0.393 RESID 218 (N): H 8.221 8.221 8.608 -0.387 RESID 219 (G): N 109.601 109.601 108.456 1.145 RESID 219 (G): H 8.072 8.072 7.423 0.649 RESID 220 (D): N 123.006 123.006 122.098 0.908 RESID 220 (D): H 8.280 8.280 8.365 -0.085 RESID 222 (Q): N 116.642 116.642 122.324 -5.682 RESID 222 (Q): H 8.215 8.215 8.658 -0.443 RESID 223 (N): N 118.361 118.361 116.762 1.599 RESID 223 (N): H 7.970 7.970 8.050 -0.080 RESID 225 (K): N 122.215 122.215 125.795 -3.580 RESID 225 (K): HA 4.416 4.416 4.721 -0.305 RESID 225 (K): H 7.656 7.656 7.992 -0.336 RESID 226 (L): N 119.165 119.165 123.438 -4.273 RESID 226 (L): HA 4.088 4.088 4.601 -0.513 RESID 226 (L): H 7.984 7.984 8.695 -0.712 RESID 227 (S): N 120.520 120.520 119.247 1.273 RESID 227 (S): HA 4.676 4.676 4.669 0.007 RESID 227 (S): H 9.646 9.646 9.245 0.401 RESID 228 (Q): HA 4.674 4.674 4.117 0.557 RESID 229 (D): HA 4.374 4.374 4.462 -0.088 RESID 229 (D): H 8.113 8.113 8.751 -0.638 RESID 230 (D): N 119.878 119.878 120.819 -0.941 RESID 230 (D): HA 4.338 4.338 4.622 -0.284 RESID 230 (D): H 7.397 7.397 7.609 -0.212 RESID 231 (I): N 120.389 120.389 122.306 -1.917 RESID 231 (I): HA 3.655 3.655 3.567 0.088 RESID 231 (I): H 8.100 8.100 8.191 -0.091 RESID 232 (K): N 119.084 119.084 119.382 -0.298 RESID 232 (K): HA 4.095 4.095 3.954 0.141 RESID 232 (K): H 8.581 8.581 7.972 0.609 RESID 233 (G): N 106.424 106.424 104.736 1.688 RESID 233 (G): H 8.061 8.061 7.863 0.198 RESID 234 (I): N 125.166 125.166 122.242 2.924 RESID 234 (I): H 8.517 8.517 7.514 1.003 RESID 235 (Q): N 122.969 122.969 119.119 3.850 RESID 235 (Q): HA 4.381 4.381 4.101 0.280 RESID 235 (Q): H 8.291 8.291 8.396 -0.105 RESID 236 (K): N 123.770 123.770 119.732 4.038 RESID 236 (K): H 8.035 8.035 7.378 0.657 RESID 237 (L): N 116.854 116.854 118.568 -1.714 RESID 237 (L): HA 3.959 3.959 4.012 -0.053 RESID 237 (L): H 6.886 6.886 7.318 -0.432 RESID 238 (Y): N 112.132 112.132 114.661 -2.529 RESID 238 (Y): HA 4.626 4.626 4.644 -0.018 RESID 238 (Y): H 7.459 7.459 7.463 -0.004 RESID 239 (G): N 110.898 110.898 109.311 1.587 RESID 239 (G): H 8.442 8.442 7.698 0.744 RESID 240 (K): N 114.400 114.400 120.666 -6.266 RESID 240 (K): HA 4.804 4.804 4.451 0.353 RESID 240 (K): H 7.865 7.865 8.307 -0.442 RESID 241 (R): N 123.851 123.851 122.705 1.146 RESID 241 (R): H 7.760 7.760 8.823 -1.063 RESID 242 (S): N 135.647 135.647 117.114 18.533 RESID 242 (S): H 9.158 9.158 8.299 0.859 N HA C CA CB H RESID 4 (A): 2.900 ----- ----- ----- ----- 0.117 RESID 5 (G): 3.334 ----- ----- ----- ----- 0.159 RESID 6 (G): 0.702 ----- ----- ----- ----- 0.670 RESID 7 (M): 1.319 ----- ----- ----- ----- 0.845 RESID 8 (S): 1.098 -0.134 ----- ----- ----- 0.384 RESID 9 (E): -6.326 0.070 ----- ----- ----- -0.119 RESID 10 (L): 0.509 ----- ----- ----- ----- 0.245 RESID 11 (Q): 0.830 0.007 ----- ----- ----- 0.025 RESID 12 (W): -0.959 ----- ----- ----- ----- -0.227 RESID 13 (E): 2.914 ----- ----- ----- ----- 0.646 RESID 14 (Q): 2.986 0.460 ----- ----- ----- 0.348 RESID 15 (A): 1.844 0.344 ----- ----- ----- 0.894 RESID 16 (Q): 1.605 -0.299 ----- ----- ----- 0.991 RESID 17 (D): -1.125 0.056 ----- ----- ----- 0.497 RESID 18 (Y): 4.100 ----- ----- ----- ----- 0.547 RESID 19 (L): -3.312 -0.230 ----- ----- ----- 0.921 RESID 20 (K): 6.071 0.011 ----- ----- ----- 0.747 RESID 21 (R): 0.641 -0.488 ----- ----- ----- 0.033 RESID 22 (F): -7.106 ----- ----- ----- ----- 0.411 RESID 23 (Y): -0.461 ----- ----- ----- ----- -0.708 RESID 24 (L): 0.777 -0.532 ----- ----- ----- -0.600 RESID 25 (Y): -3.127 -0.099 ----- ----- ----- -0.715 RESID 26 (D): 2.189 -0.088 ----- ----- ----- 0.051 RESID 28 (E): 0.436 -0.008 ----- ----- ----- 0.546 RESID 29 (T): -0.911 0.054 ----- ----- ----- -0.933 RESID 30 (K): 0.514 0.094 ----- ----- ----- 0.653 RESID 32 (A): 2.293 0.336 ----- ----- ----- -0.348 RESID 33 (N): 0.976 0.131 ----- ----- ----- -0.306 RESID 34 (S): -0.220 0.242 ----- ----- ----- 0.089 RESID 35 (L): 3.661 -0.546 ----- ----- ----- -0.037 RESID 36 (E): -1.294 -0.242 ----- ----- ----- 0.322 RESID 37 (A): -1.233 -0.059 ----- ----- ----- -0.803 RESID 38 (K): 0.376 0.258 ----- ----- ----- 0.323 RESID 39 (L): 1.672 -0.132 ----- ----- ----- 0.737 RESID 40 (K): 0.622 0.489 ----- ----- ----- -0.350 RESID 41 (E): 0.456 -0.039 ----- ----- ----- 0.028 RESID 42 (M): 3.885 -0.039 ----- ----- ----- -0.120 RESID 43 (Q): 1.745 -0.237 ----- ----- ----- 0.523 RESID 44 (K): 1.360 -0.183 ----- ----- ----- 1.027 RESID 45 (F): 4.743 -0.250 ----- ----- ----- 0.426 RESID 46 (F): -1.892 -0.420 ----- ----- ----- 0.972 RESID 47 (G): 3.294 ----- ----- ----- ----- 0.560 RESID 48 (L): -0.737 ----- ----- ----- ----- 1.173 RESID 49 (P): ----- -0.243 ----- ----- ----- ----- RESID 50 (I): 8.003 ----- ----- ----- ----- 1.083 RESID 51 (T): 0.740 ----- ----- ----- ----- -0.094 RESID 52 (G): -0.233 ----- ----- ----- ----- 0.524 RESID 53 (M): -2.488 -0.630 ----- ----- ----- 0.272 RESID 54 (L): -5.102 -0.866 ----- ----- ----- -0.772 RESID 55 (N): -2.423 -0.160 ----- ----- ----- -2.261 RESID 56 (S): 5.630 -0.162 ----- ----- ----- 0.550 RESID 57 (R): 1.253 0.112 ----- ----- ----- -0.789 RESID 58 (V): 0.680 -0.600 ----- ----- ----- -0.495 RESID 59 (I): 0.861 -0.541 ----- ----- ----- -0.452 RESID 60 (E): -1.186 ----- ----- ----- ----- -0.398 RESID 61 (I): 3.484 -0.350 ----- ----- ----- -0.292 RESID 62 (M): 4.496 -0.725 ----- ----- ----- 0.410 RESID 63 (Q): -0.089 0.023 ----- ----- ----- 0.033 RESID 64 (K): 0.881 0.128 ----- ----- ----- -0.153 RESID 66 (R): -7.969 -0.520 ----- ----- ----- 0.502 RESID 67 (C): 1.693 -0.247 ----- ----- ----- -1.071 RESID 68 (G): -1.485 ----- ----- ----- ----- 0.671 RESID 69 (V): 10.855 -0.882 ----- ----- ----- 1.738 RESID 71 (D): -1.267 -0.095 ----- ----- ----- -0.741 RESID 72 (V): -3.583 0.919 ----- ----- ----- -0.984 RESID 73 (A): -1.704 -0.198 ----- ----- ----- 1.402 RESID 74 (E): -1.348 -0.373 ----- ----- ----- 0.027 RESID 75 (Y): 0.389 -0.478 ----- ----- ----- 0.560 RESID 76 (S): -0.846 ----- ----- ----- ----- -1.098 RESID 77 (L): 2.097 0.019 ----- ----- ----- -0.647 RESID 78 (F): -3.796 0.142 ----- ----- ----- -0.093 RESID 79 (P): ----- 0.048 ----- ----- ----- ----- RESID 80 (N): -1.847 -0.406 ----- ----- ----- -0.211 RESID 81 (S): ----- -0.273 ----- ----- ----- ----- RESID 83 (K): 0.103 -0.341 ----- ----- ----- 0.045 RESID 84 (W): 0.289 -0.697 ----- ----- ----- -0.446 RESID 85 (T): -5.121 0.248 ----- ----- ----- 0.798 RESID 86 (S): 1.798 0.477 ----- ----- ----- 0.726 RESID 87 (K): -1.316 -0.051 ----- ----- ----- -0.313 RESID 88 (V): 6.583 0.171 ----- ----- ----- 0.024 RESID 89 (V): 5.577 -0.520 ----- ----- ----- -0.307 RESID 90 (T): -2.230 0.268 ----- ----- ----- 0.463 RESID 91 (Y): -2.595 -0.067 ----- ----- ----- -0.727 RESID 92 (R): -0.988 -0.593 ----- ----- ----- -0.639 RESID 93 (I): 1.728 -0.072 ----- ----- ----- -0.123 RESID 94 (V): 3.318 -0.252 ----- ----- ----- 0.813 RESID 95 (S): -0.910 -0.056 ----- ----- ----- -0.090 RESID 96 (Y): -2.123 ----- ----- ----- ----- -0.072 RESID 98 (R): 3.351 -0.060 ----- ----- ----- 0.422 RESID 99 (D): 1.390 -0.166 ----- ----- ----- 0.977 RESID 100 (L): -2.063 0.396 ----- ----- ----- -0.406 RESID 102 (H): ----- 0.030 ----- ----- ----- ----- RESID 103 (I): 2.117 0.209 ----- ----- ----- 0.202 RESID 104 (T): 2.911 -0.207 ----- ----- ----- -0.354 RESID 105 (V): 3.562 -0.447 ----- ----- ----- -0.028 RESID 106 (D): -1.192 ----- ----- ----- ----- 0.667 RESID 107 (R): 1.786 0.055 ----- ----- ----- 0.789 RESID 108 (L): 2.658 0.133 ----- ----- ----- 0.241 RESID 109 (V): 0.288 -0.022 ----- ----- ----- 0.553 RESID 110 (S): -2.574 0.554 ----- ----- ----- -0.591 RESID 111 (K): 1.202 0.033 ----- ----- ----- 0.454 RESID 112 (A): 2.413 0.497 ----- ----- ----- 0.762 RESID 113 (L): -2.955 0.203 ----- ----- ----- 0.551 RESID 114 (N): 0.356 -0.115 ----- ----- ----- -0.048 RESID 115 (M): 4.440 -0.232 ----- ----- ----- 0.639 RESID 116 (W): -2.878 -0.009 ----- ----- ----- -0.755 RESID 117 (G): -1.706 ----- ----- ----- ----- 0.399 RESID 118 (K): -0.568 -0.106 ----- ----- ----- 0.455 RESID 119 (E): -3.338 0.362 ----- ----- ----- 0.050 RESID 120 (I): -10.909 0.564 ----- ----- ----- -0.711 RESID 121 (P): ----- -0.063 ----- ----- ----- ----- RESID 122 (L): 2.172 -0.272 ----- ----- ----- -0.756 RESID 123 (H): 1.709 -0.138 ----- ----- ----- -0.626 RESID 124 (F): 0.756 0.875 ----- ----- ----- 0.860 RESID 125 (R): 1.157 -0.055 ----- ----- ----- -0.595 RESID 126 (K): 5.601 0.156 ----- ----- ----- -0.107 RESID 127 (V): -1.043 0.112 ----- ----- ----- 0.406 RESID 128 (V): -1.373 -0.230 ----- ----- ----- 0.062 RESID 129 (W): -1.878 -0.045 ----- ----- ----- -0.346 RESID 130 (G): -3.999 ----- ----- ----- ----- 0.386 RESID 131 (T): 3.149 -0.037 ----- ----- ----- 0.081 RESID 132 (A): 0.403 0.051 ----- ----- ----- -0.011 RESID 133 (D): 1.154 -0.169 ----- ----- ----- -0.161 RESID 134 (I): 3.190 -0.172 ----- ----- ----- 0.465 RESID 135 (M): -0.494 0.065 ----- ----- ----- -1.066 RESID 136 (I): -0.111 1.099 ----- ----- ----- 0.499 RESID 137 (G): -2.400 ----- ----- ----- ----- 0.028 RESID 138 (F): -1.299 -0.186 ----- ----- ----- -0.780 RESID 139 (A): -2.693 -0.005 ----- ----- ----- 0.026 RESID 140 (R): -1.432 0.584 ----- ----- ----- 0.056 RESID 141 (G): 1.653 ----- ----- ----- ----- 0.608 RESID 143 (H): 6.541 ----- ----- ----- ----- 0.831 RESID 145 (D): -2.340 0.292 ----- ----- ----- -1.261 RESID 146 (S): ----- -0.010 ----- ----- ----- 1.044 RESID 147 (Y): -4.786 0.717 ----- ----- ----- -1.234 RESID 149 (F): 0.643 ----- ----- ----- ----- -0.706 RESID 150 (D): 0.565 0.463 ----- ----- ----- -0.224 RESID 151 (G): 4.107 ----- ----- ----- ----- 0.941 RESID 152 (P): ----- -0.553 ----- ----- ----- ----- RESID 153 (G): 2.789 ----- ----- ----- ----- 3.364 RESID 154 (N): -4.510 -0.230 ----- ----- ----- 0.718 RESID 155 (T): 1.878 1.485 ----- ----- ----- 0.658 RESID 156 (L): -1.738 0.596 ----- ----- ----- -0.400 RESID 157 (A): 0.373 0.058 ----- ----- ----- 0.137 RESID 158 (H): -3.337 -0.260 ----- ----- ----- 0.038 RESID 159 (A): -4.381 -0.268 ----- ----- ----- -2.217 RESID 160 (F): -2.839 -0.053 ----- ----- ----- -0.572 RESID 161 (A): 0.022 -0.068 ----- ----- ----- -0.480 RESID 162 (P): ----- -1.683 ----- ----- ----- ----- RESID 163 (G): -3.832 ----- ----- ----- ----- -1.631 RESID 165 (G): ----- ----- ----- ----- ----- 0.516 RESID 166 (L): ----- 0.040 ----- ----- ----- ----- RESID 167 (G): -0.421 ----- ----- ----- ----- 0.397 RESID 168 (G): 9.480 ----- ----- ----- ----- -0.341 RESID 169 (D): -1.402 ----- ----- ----- ----- 0.821 RESID 170 (A): -4.337 -0.090 ----- ----- ----- 0.351 RESID 171 (H): -0.673 0.680 ----- ----- ----- -0.116 RESID 172 (F): -4.134 ----- ----- ----- ----- -0.627 RESID 173 (D): 0.168 -1.059 ----- ----- ----- -0.928 RESID 174 (E): 6.715 ----- ----- ----- ----- 0.751 RESID 175 (D): -1.374 0.243 ----- ----- ----- 0.388 RESID 176 (E): -2.549 ----- ----- ----- ----- -1.045 RESID 177 (R): -2.680 0.279 ----- ----- ----- -0.585 RESID 178 (W): 2.188 -0.306 ----- ----- ----- 0.650 RESID 179 (T): -2.137 0.242 ----- ----- ----- 0.074 RESID 180 (D): -0.134 -0.417 ----- ----- ----- -0.072 RESID 181 (G): 1.327 ----- ----- ----- ----- 0.164 RESID 182 (S): -1.274 0.046 ----- ----- ----- 0.108 RESID 183 (S): 2.451 ----- ----- ----- ----- -0.469 RESID 184 (L): -0.092 0.050 ----- ----- ----- 0.638 RESID 185 (G): 3.467 ----- ----- ----- ----- 0.578 RESID 186 (I): 1.485 0.083 ----- ----- ----- 0.777 RESID 187 (N): 1.280 -0.314 ----- ----- ----- 0.538 RESID 188 (F): 1.476 0.108 ----- ----- ----- 0.045 RESID 189 (L): -2.716 -0.023 ----- ----- ----- 0.327 RESID 191 (A): -0.699 0.138 ----- ----- ----- 0.373 RESID 192 (A): 0.624 0.086 ----- ----- ----- 1.013 RESID 193 (T): 4.394 0.215 ----- ----- ----- 0.641 RESID 194 (H): -2.631 -0.053 ----- ----- ----- -0.115 RESID 195 (A): 2.205 -0.198 ----- ----- ----- 1.038 RESID 196 (L): -2.516 -0.084 ----- ----- ----- 1.050 RESID 197 (G): 2.287 ----- ----- ----- ----- 0.022 RESID 198 (H): 2.760 0.120 ----- ----- ----- -0.123 RESID 199 (S): 3.216 0.054 ----- ----- ----- -0.516 RESID 200 (L): -3.415 ----- ----- ----- ----- -0.410 RESID 201 (G): 4.623 ----- ----- ----- ----- 0.489 RESID 202 (M): -0.297 0.356 ----- ----- ----- 0.038 RESID 203 (G): 3.741 ----- ----- ----- ----- 0.177 RESID 204 (H): -0.300 0.428 ----- ----- ----- -0.013 RESID 205 (S): 1.537 -0.170 ----- ----- ----- -1.375 RESID 206 (S): 3.815 -0.946 ----- ----- ----- -0.394 RESID 207 (D): 4.711 ----- ----- ----- ----- 0.337 RESID 209 (N): 0.463 -0.089 ----- ----- ----- 0.510 RESID 210 (A): 3.025 -0.358 ----- ----- ----- 0.674 RESID 211 (V): 7.283 0.678 ----- ----- ----- 1.593 RESID 212 (M): -3.123 ----- ----- ----- ----- -1.031 RESID 213 (Y): 6.916 ----- ----- ----- ----- 0.495 RESID 215 (T): -3.967 -0.157 ----- ----- ----- -0.807 RESID 216 (Y): 2.689 ----- ----- ----- ----- -0.403 RESID 217 (G): 3.900 ----- ----- ----- ----- -0.076 RESID 218 (N): 3.549 0.393 ----- ----- ----- -0.387 RESID 219 (G): 1.145 ----- ----- ----- ----- 0.649 RESID 220 (D): 0.908 ----- ----- ----- ----- -0.085 RESID 222 (Q): -5.682 ----- ----- ----- ----- -0.443 RESID 223 (N): 1.599 ----- ----- ----- ----- -0.080 RESID 225 (K): -3.580 -0.305 ----- ----- ----- -0.336 RESID 226 (L): -4.273 -0.513 ----- ----- ----- -0.712 RESID 227 (S): 1.273 0.007 ----- ----- ----- 0.401 RESID 228 (Q): ----- 0.557 ----- ----- ----- ----- RESID 229 (D): ----- -0.088 ----- ----- ----- -0.638 RESID 230 (D): -0.941 -0.284 ----- ----- ----- -0.212 RESID 231 (I): -1.917 0.088 ----- ----- ----- -0.091 RESID 232 (K): -0.298 0.141 ----- ----- ----- 0.609 RESID 233 (G): 1.688 ----- ----- ----- ----- 0.198 RESID 234 (I): 2.924 ----- ----- ----- ----- 1.003 RESID 235 (Q): 3.850 0.280 ----- ----- ----- -0.105 RESID 236 (K): 4.038 ----- ----- ----- ----- 0.657 RESID 237 (L): -1.714 -0.053 ----- ----- ----- -0.432 RESID 238 (Y): -2.529 -0.018 ----- ----- ----- -0.004 RESID 239 (G): 1.587 ----- ----- ----- ----- 0.744 RESID 240 (K): -6.266 0.353 ----- ----- ----- -0.442 RESID 241 (R): 1.146 ----- ----- ----- ----- -1.063 RESID 242 (S): 18.533 ----- ----- ----- ----- 0.859 DATA CS_STAT_INFO N RMS: 3.386 ppm Count: 212 Average Difference: -0.441 +/- 3.365 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 205 Average Difference: 0.020 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.689 ppm Count: 215 Average Difference: -0.075 +/- 0.686 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 124.053 -2.363 RESID 3 (E): H 8.332 8.332 9.031 -0.699 RESID 4 (A): N 124.526 124.526 119.634 4.892 RESID 4 (A): H 8.111 8.111 8.006 0.105 RESID 5 (G): N 108.229 108.229 104.494 3.735 RESID 5 (G): H 8.286 8.286 7.990 0.296 RESID 6 (G): N 108.867 108.867 108.366 0.501 RESID 6 (G): H 8.239 8.239 8.042 0.197 RESID 7 (M): N 119.984 119.984 121.565 -1.581 RESID 7 (M): H 8.044 8.044 7.528 0.516 RESID 8 (S): N 118.771 118.771 119.024 -0.253 RESID 8 (S): HA 4.239 4.239 4.690 -0.451 RESID 8 (S): H 8.738 8.738 8.444 0.294 RESID 9 (E): N 122.551 122.551 127.859 -5.308 RESID 9 (E): HA 4.252 4.252 4.153 0.099 RESID 9 (E): H 8.919 8.919 9.159 -0.240 RESID 10 (L): N 120.638 120.638 118.975 1.663 RESID 10 (L): H 8.017 8.017 7.493 0.524 RESID 11 (Q): N 119.889 119.889 119.291 0.598 RESID 11 (Q): HA 4.134 4.134 4.199 -0.065 RESID 11 (Q): H 7.807 7.807 7.853 -0.046 RESID 12 (W): N 120.951 120.951 121.693 -0.742 RESID 12 (W): H 8.202 8.202 8.564 -0.362 RESID 13 (E): N 121.870 121.870 119.050 2.820 RESID 13 (E): H 8.436 8.436 8.022 0.414 RESID 14 (Q): N 120.646 120.646 118.682 1.964 RESID 14 (Q): HA 4.169 4.169 3.878 0.291 RESID 14 (Q): H 8.159 8.159 7.334 0.825 RESID 15 (A): N 123.216 123.216 120.274 2.942 RESID 15 (A): HA 4.338 4.338 3.968 0.370 RESID 15 (A): H 8.355 8.355 8.220 0.135 RESID 16 (Q): N 117.766 117.766 117.033 0.733 RESID 16 (Q): HA 3.705 3.705 3.853 -0.148 RESID 16 (Q): H 8.440 8.440 7.646 0.794 RESID 17 (D): N 120.090 120.090 120.874 -0.784 RESID 17 (D): HA 4.463 4.463 4.405 0.058 RESID 17 (D): H 7.899 7.899 7.286 0.613 RESID 18 (Y): N 122.296 122.296 116.139 6.157 RESID 18 (Y): H 8.264 8.264 8.224 0.040 RESID 19 (L): N 117.675 117.675 116.478 1.197 RESID 19 (L): HA 4.125 4.125 4.384 -0.259 RESID 19 (L): H 8.687 8.687 7.330 1.357 RESID 20 (K): N 124.620 124.620 119.596 5.024 RESID 20 (K): HA 4.143 4.143 4.034 0.109 RESID 20 (K): H 8.790 8.790 7.930 0.860 RESID 21 (R): N 117.608 117.608 115.762 1.846 RESID 21 (R): HA 3.697 3.697 4.106 -0.409 RESID 21 (R): H 7.835 7.835 7.858 -0.023 RESID 22 (F): N 112.136 112.136 117.902 -5.766 RESID 22 (F): H 8.003 8.003 7.484 0.519 RESID 23 (Y): N 116.244 116.244 115.930 0.314 RESID 23 (Y): H 7.678 7.678 8.379 -0.701 RESID 24 (L): N 115.582 115.582 114.840 0.742 RESID 24 (L): HA 4.135 4.135 4.543 -0.408 RESID 24 (L): H 7.238 7.238 7.647 -0.409 RESID 25 (Y): N 119.996 119.996 124.257 -4.261 RESID 25 (Y): HA 4.405 4.405 4.428 -0.023 RESID 25 (Y): H 7.826 7.826 8.542 -0.716 RESID 26 (D): N 129.292 129.292 127.099 2.193 RESID 26 (D): HA 4.461 4.461 4.534 -0.073 RESID 26 (D): H 8.121 8.121 8.143 -0.022 RESID 28 (E): N 122.115 122.115 121.417 0.698 RESID 28 (E): HA 4.281 4.281 4.308 -0.027 RESID 28 (E): H 8.262 8.262 7.853 0.409 RESID 29 (T): N 114.171 114.171 114.953 -0.782 RESID 29 (T): HA 4.222 4.222 4.097 0.125 RESID 29 (T): H 7.496 7.496 7.815 -0.319 RESID 30 (K): N 123.019 123.019 122.177 0.842 RESID 30 (K): HA 4.218 4.218 4.149 0.069 RESID 30 (K): H 8.154 8.154 7.668 0.486 RESID 32 (A): N 126.481 126.481 128.464 -1.983 RESID 32 (A): HA 4.250 4.250 4.171 0.079 RESID 32 (A): H 8.424 8.424 8.881 -0.457 RESID 33 (N): N 116.834 116.834 114.304 2.530 RESID 33 (N): HA 4.698 4.698 4.635 0.063 RESID 33 (N): H 8.312 8.312 8.662 -0.350 RESID 34 (S): N 116.960 116.960 117.542 -0.582 RESID 34 (S): HA 4.522 4.522 4.271 0.251 RESID 34 (S): H 8.112 8.112 7.692 0.420 RESID 35 (L): N 125.335 125.335 122.129 3.206 RESID 35 (L): HA 3.551 3.551 3.954 -0.403 RESID 35 (L): H 8.324 8.324 8.851 -0.527 RESID 36 (E): N 119.302 119.302 118.969 0.333 RESID 36 (E): HA 3.943 3.943 4.159 -0.216 RESID 36 (E): H 8.239 8.239 7.964 0.275 RESID 37 (A): N 120.683 120.683 121.890 -1.207 RESID 37 (A): HA 4.047 4.047 4.188 -0.141 RESID 37 (A): H 7.898 7.898 8.049 -0.151 RESID 38 (K): N 119.470 119.470 119.470 0.000 RESID 38 (K): HA 4.333 4.333 3.996 0.337 RESID 38 (K): H 8.217 8.217 7.841 0.376 RESID 39 (L): N 122.664 122.664 119.887 2.777 RESID 39 (L): HA 3.914 3.914 4.071 -0.157 RESID 39 (L): H 8.658 8.658 7.887 0.771 RESID 40 (K): N 118.301 118.301 119.598 -1.297 RESID 40 (K): HA 4.673 4.673 3.858 0.815 RESID 40 (K): H 8.221 8.221 7.992 0.229 RESID 41 (E): N 121.462 121.462 119.154 2.308 RESID 41 (E): HA 4.068 4.068 3.993 0.075 RESID 41 (E): H 7.736 7.736 7.805 -0.069 RESID 42 (M): N 123.761 123.761 120.063 3.698 RESID 42 (M): HA 4.046 4.046 4.237 -0.191 RESID 42 (M): H 7.672 7.672 7.641 0.031 RESID 43 (Q): N 120.035 120.035 117.741 2.294 RESID 43 (Q): HA 3.796 3.796 4.164 -0.368 RESID 43 (Q): H 8.904 8.904 8.800 0.104 RESID 44 (K): N 119.131 119.131 121.995 -2.864 RESID 44 (K): HA 4.052 4.052 4.220 -0.168 RESID 44 (K): H 8.511 8.511 8.129 0.382 RESID 45 (F): N 123.544 123.544 121.028 2.516 RESID 45 (F): HA 3.850 3.850 4.230 -0.380 RESID 45 (F): H 8.438 8.438 8.465 -0.027 RESID 46 (F): N 112.789 112.789 116.066 -3.277 RESID 46 (F): HA 4.582 4.582 4.698 -0.116 RESID 46 (F): H 8.273 8.273 8.442 -0.169 RESID 47 (G): N 110.408 110.408 106.951 3.457 RESID 47 (G): H 7.922 7.922 7.929 -0.007 RESID 48 (L): N 121.853 121.853 123.280 -1.427 RESID 48 (L): H 8.747 8.747 8.100 0.647 RESID 49 (P): HA 4.201 4.201 4.384 -0.183 RESID 50 (I): N 127.000 127.000 121.278 5.722 RESID 50 (I): H 8.529 8.529 7.774 0.755 RESID 51 (T): N 116.519 116.519 114.946 1.573 RESID 51 (T): H 7.980 7.980 8.066 -0.086 RESID 52 (G): N 112.725 112.725 113.897 -1.172 RESID 52 (G): H 9.483 9.483 9.815 -0.332 RESID 53 (M): N 116.735 116.735 119.005 -2.270 RESID 53 (M): HA 4.044 4.044 4.787 -0.743 RESID 53 (M): H 7.969 7.969 7.999 -0.030 RESID 54 (L): N 122.602 122.602 122.284 0.318 RESID 54 (L): HA 3.706 3.706 4.744 -1.038 RESID 54 (L): H 7.926 7.926 8.740 -0.814 RESID 55 (N): N 115.755 115.755 115.891 -0.136 RESID 55 (N): HA 4.740 4.740 4.843 -0.103 RESID 55 (N): H 6.555 6.555 8.089 -1.534 RESID 56 (S): N 121.450 121.450 114.858 6.592 RESID 56 (S): HA 4.662 4.662 4.635 0.027 RESID 56 (S): H 8.205 8.205 7.921 0.284 RESID 57 (R): N 123.219 123.219 121.327 1.892 RESID 57 (R): HA 4.206 4.206 3.882 0.324 RESID 57 (R): H 7.883 7.883 8.596 -0.713 RESID 58 (V): N 118.843 118.843 116.241 2.602 RESID 58 (V): HA 3.300 3.300 3.400 -0.100 RESID 58 (V): H 7.594 7.594 8.200 -0.606 RESID 59 (I): N 119.212 119.212 115.984 3.228 RESID 59 (I): HA 3.469 3.469 3.966 -0.497 RESID 59 (I): H 7.326 7.326 7.475 -0.149 RESID 60 (E): N 119.544 119.544 120.808 -1.264 RESID 60 (E): H 7.880 7.880 8.004 -0.124 RESID 61 (I): N 118.812 118.812 114.411 4.401 RESID 61 (I): HA 3.442 3.442 3.923 -0.481 RESID 61 (I): H 7.217 7.217 7.204 0.013 RESID 62 (M): N 120.202 120.202 116.255 3.947 RESID 62 (M): HA 3.419 3.419 4.089 -0.670 RESID 62 (M): H 7.820 7.820 7.210 0.610 RESID 63 (Q): N 116.274 116.274 116.117 0.157 RESID 63 (Q): HA 4.241 4.241 4.247 -0.006 RESID 63 (Q): H 7.442 7.442 7.380 0.062 RESID 64 (K): N 121.450 121.450 118.572 2.878 RESID 64 (K): HA 4.499 4.499 4.606 -0.107 RESID 64 (K): H 7.474 7.474 7.233 0.241 RESID 66 (R): N 113.173 113.173 119.314 -6.141 RESID 66 (R): HA 4.439 4.439 4.702 -0.263 RESID 66 (R): H 8.151 8.151 8.044 0.107 RESID 67 (C): N 121.794 121.794 120.820 0.974 RESID 67 (C): HA 4.420 4.420 4.484 -0.064 RESID 67 (C): H 7.709 7.709 8.933 -1.224 RESID 68 (G): N 116.255 116.255 116.454 -0.199 RESID 68 (G): H 9.707 9.707 8.967 0.740 RESID 69 (V): N 126.541 126.541 114.525 12.016 RESID 69 (V): HA 3.807 3.807 4.652 -0.845 RESID 69 (V): H 9.118 9.118 7.017 2.101 RESID 71 (D): N 119.114 119.114 118.525 0.589 RESID 71 (D): HA 4.483 4.483 4.258 0.225 RESID 71 (D): H 8.067 8.067 8.323 -0.256 RESID 72 (V): N 112.988 112.988 116.876 -3.888 RESID 72 (V): HA 4.281 4.281 3.663 0.618 RESID 72 (V): H 6.438 6.438 7.489 -1.050 RESID 73 (A): N 125.902 125.902 128.837 -2.935 RESID 73 (A): HA 4.267 4.267 4.433 -0.166 RESID 73 (A): H 8.171 8.171 7.010 1.161 RESID 74 (E): N 120.835 120.835 125.864 -5.029 RESID 74 (E): HA 4.083 4.083 4.131 -0.048 RESID 74 (E): H 8.385 8.385 8.613 -0.228 RESID 75 (Y): N 121.820 121.820 120.982 0.838 RESID 75 (Y): HA 4.394 4.394 4.830 -0.436 RESID 75 (Y): H 8.102 8.102 7.690 0.412 RESID 76 (S): N 117.881 117.881 119.191 -1.310 RESID 76 (S): H 7.718 7.718 8.751 -1.033 RESID 77 (L): N 123.835 123.835 119.523 4.312 RESID 77 (L): HA 4.092 4.092 4.081 0.011 RESID 77 (L): H 8.033 8.033 8.571 -0.538 RESID 78 (F): N 118.893 118.893 124.774 -5.881 RESID 78 (F): HA 4.845 4.845 4.482 0.363 RESID 78 (F): H 7.822 7.822 7.623 0.199 RESID 79 (P): HA 4.331 4.331 4.316 0.015 RESID 80 (N): N 118.184 118.184 121.804 -3.620 RESID 80 (N): HA 4.680 4.680 4.887 -0.207 RESID 80 (N): H 8.106 8.106 8.486 -0.380 RESID 81 (S): HA 4.636 4.636 4.872 -0.236 RESID 83 (K): N 114.696 114.696 116.058 -1.362 RESID 83 (K): HA 4.223 4.223 4.684 -0.461 RESID 83 (K): H 7.361 7.361 7.488 -0.127 RESID 84 (W): N 122.459 122.459 122.548 -0.089 RESID 84 (W): HA 4.003 4.003 4.669 -0.666 RESID 84 (W): H 8.020 8.020 8.480 -0.460 RESID 85 (T): N 113.482 113.482 118.948 -5.466 RESID 85 (T): HA 4.586 4.586 4.380 0.206 RESID 85 (T): H 8.833 8.833 7.865 0.968 RESID 86 (S): N 117.316 117.316 116.543 0.773 RESID 86 (S): HA 4.665 4.665 4.535 0.130 RESID 86 (S): H 7.724 7.724 7.087 0.637 RESID 87 (K): N 120.411 120.411 119.803 0.608 RESID 87 (K): HA 4.139 4.139 4.347 -0.208 RESID 87 (K): H 8.312 8.312 8.784 -0.472 RESID 88 (V): N 117.674 117.674 112.254 5.420 RESID 88 (V): HA 4.651 4.651 4.418 0.233 RESID 88 (V): H 7.425 7.425 7.496 -0.071 RESID 89 (V): N 131.493 131.493 125.686 5.807 RESID 89 (V): HA 4.141 4.141 4.676 -0.535 RESID 89 (V): H 8.574 8.574 8.808 -0.234 RESID 90 (T): N 118.245 118.245 119.681 -1.436 RESID 90 (T): HA 5.627 5.627 5.439 0.188 RESID 90 (T): H 9.021 9.021 8.676 0.345 RESID 91 (Y): N 118.267 118.267 119.351 -1.084 RESID 91 (Y): HA 5.674 5.674 5.342 0.332 RESID 91 (Y): H 8.555 8.555 8.718 -0.163 RESID 92 (R): N 120.260 120.260 123.314 -3.054 RESID 92 (R): HA 4.646 4.646 4.854 -0.208 RESID 92 (R): H 8.513 8.513 8.761 -0.248 RESID 93 (I): N 128.361 128.361 128.414 -0.053 RESID 93 (I): HA 4.619 4.619 4.679 -0.060 RESID 93 (I): H 8.878 8.878 9.031 -0.153 RESID 94 (V): N 126.374 126.374 123.127 3.247 RESID 94 (V): HA 4.000 4.000 4.250 -0.250 RESID 94 (V): H 9.492 9.492 8.240 1.252 RESID 95 (S): N 113.303 113.303 113.507 -0.204 RESID 95 (S): HA 4.705 4.705 4.643 0.062 RESID 95 (S): H 7.431 7.431 7.440 -0.009 RESID 96 (Y): N 117.054 117.054 118.947 -1.893 RESID 96 (Y): H 8.255 8.255 7.990 0.265 RESID 98 (R): N 128.445 128.445 127.082 1.363 RESID 98 (R): HA 4.338 4.338 4.317 0.021 RESID 98 (R): H 8.964 8.964 8.816 0.148 RESID 99 (D): N 120.412 120.412 118.469 1.943 RESID 99 (D): HA 4.335 4.335 4.568 -0.233 RESID 99 (D): H 8.695 8.695 7.632 1.063 RESID 100 (L): N 116.851 116.851 118.468 -1.617 RESID 100 (L): HA 4.933 4.933 4.549 0.384 RESID 100 (L): H 6.902 6.902 7.128 -0.226 RESID 102 (H): HA 4.167 4.167 4.095 0.072 RESID 103 (I): N 115.469 115.469 116.294 -0.825 RESID 103 (I): HA 4.173 4.173 3.662 0.511 RESID 103 (I): H 8.296 8.296 8.119 0.177 RESID 104 (T): N 119.413 119.413 116.047 3.366 RESID 104 (T): HA 4.019 4.019 4.134 -0.115 RESID 104 (T): H 6.915 6.915 8.058 -1.143 RESID 105 (V): N 123.232 123.232 122.212 1.020 RESID 105 (V): HA 3.414 3.414 3.550 -0.136 RESID 105 (V): H 7.379 7.379 7.356 0.023 RESID 106 (D): N 120.160 120.160 120.108 0.052 RESID 106 (D): H 8.615 8.615 8.203 0.412 RESID 107 (R): N 121.041 121.041 119.312 1.729 RESID 107 (R): HA 4.090 4.090 4.028 0.062 RESID 107 (R): H 8.372 8.372 8.054 0.318 RESID 108 (L): N 121.644 121.644 120.072 1.572 RESID 108 (L): HA 4.253 4.253 4.053 0.200 RESID 108 (L): H 8.768 8.768 8.411 0.357 RESID 109 (V): N 120.347 120.347 120.472 -0.125 RESID 109 (V): HA 3.371 3.371 3.216 0.155 RESID 109 (V): H 8.762 8.762 8.814 -0.052 RESID 110 (S): N 112.949 112.949 114.210 -1.261 RESID 110 (S): HA 4.270 4.270 3.822 0.448 RESID 110 (S): H 7.605 7.605 7.881 -0.276 RESID 111 (K): N 122.434 122.434 121.674 0.760 RESID 111 (K): HA 4.042 4.042 3.937 0.105 RESID 111 (K): H 8.146 8.146 8.400 -0.254 RESID 112 (A): N 124.099 124.099 121.147 2.952 RESID 112 (A): HA 4.077 4.077 3.603 0.474 RESID 112 (A): H 8.270 8.270 7.351 0.919 RESID 113 (L): N 116.251 116.251 118.360 -2.109 RESID 113 (L): HA 3.722 3.722 3.532 0.190 RESID 113 (L): H 8.019 8.019 7.806 0.213 RESID 114 (N): N 116.659 116.659 116.141 0.518 RESID 114 (N): HA 4.529 4.529 4.529 0.000 RESID 114 (N): H 8.197 8.197 8.029 0.168 RESID 115 (M): N 122.118 122.118 120.015 2.103 RESID 115 (M): HA 4.013 4.013 4.125 -0.112 RESID 115 (M): H 7.918 7.918 7.223 0.695 RESID 116 (W): N 117.117 117.117 117.581 -0.464 RESID 116 (W): HA 4.510 4.510 4.549 -0.039 RESID 116 (W): H 6.773 6.773 7.985 -1.212 RESID 117 (G): N 104.656 104.656 107.399 -2.743 RESID 117 (G): H 9.305 9.305 7.870 1.435 RESID 118 (K): N 118.567 118.567 120.482 -1.915 RESID 118 (K): HA 4.177 4.177 4.234 -0.057 RESID 118 (K): H 7.947 7.947 7.500 0.447 RESID 119 (E): N 113.899 113.899 116.129 -2.230 RESID 119 (E): HA 4.808 4.808 4.331 0.477 RESID 119 (E): H 7.773 7.773 8.373 -0.600 RESID 120 (I): N 111.215 111.215 119.234 -8.019 RESID 120 (I): HA 5.321 5.321 4.634 0.687 RESID 120 (I): H 7.528 7.528 7.720 -0.192 RESID 121 (P): HA 4.621 4.621 4.501 0.120 RESID 122 (L): N 121.481 121.481 123.248 -1.767 RESID 122 (L): HA 4.292 4.292 4.267 0.025 RESID 122 (L): H 6.815 6.815 7.939 -1.124 RESID 123 (H): N 120.769 120.769 126.981 -6.212 RESID 123 (H): HA 4.592 4.592 4.291 0.301 RESID 123 (H): H 7.709 7.709 8.423 -0.714 RESID 124 (F): N 120.530 120.530 120.168 0.362 RESID 124 (F): HA 5.812 5.812 4.793 1.019 RESID 124 (F): H 8.306 8.306 7.210 1.096 RESID 125 (R): N 123.891 123.891 123.882 0.009 RESID 125 (R): HA 4.653 4.653 4.689 -0.036 RESID 125 (R): H 8.408 8.408 8.458 -0.050 RESID 126 (K): N 130.178 130.178 126.744 3.434 RESID 126 (K): HA 3.361 3.361 3.278 0.083 RESID 126 (K): H 8.468 8.468 8.608 -0.140 RESID 127 (V): N 125.180 125.180 126.832 -1.652 RESID 127 (V): HA 4.508 4.508 4.310 0.198 RESID 127 (V): H 8.679 8.679 7.774 0.905 RESID 128 (V): N 117.584 117.584 116.420 1.164 RESID 128 (V): HA 4.286 4.286 4.479 -0.193 RESID 128 (V): H 8.469 8.469 8.224 0.245 RESID 129 (W): N 119.805 119.805 120.425 -0.620 RESID 129 (W): HA 4.686 4.686 4.746 -0.060 RESID 129 (W): H 7.447 7.447 7.785 -0.338 RESID 130 (G): N 109.844 109.844 112.950 -3.106 RESID 130 (G): H 8.072 8.072 7.438 0.634 RESID 131 (T): N 116.125 116.125 113.464 2.661 RESID 131 (T): HA 4.123 4.123 4.324 -0.201 RESID 131 (T): H 8.196 8.196 8.088 0.108 RESID 132 (A): N 129.613 129.613 129.359 0.254 RESID 132 (A): HA 4.511 4.511 4.494 0.017 RESID 132 (A): H 7.919 7.919 8.358 -0.439 RESID 133 (D): N 123.004 123.004 123.269 -0.265 RESID 133 (D): HA 4.442 4.442 4.770 -0.328 RESID 133 (D): H 8.248 8.248 8.783 -0.535 RESID 134 (I): N 125.478 125.478 122.835 2.643 RESID 134 (I): HA 4.093 4.093 4.130 -0.037 RESID 134 (I): H 8.804 8.804 8.034 0.770 RESID 135 (M): N 127.471 127.471 127.419 0.052 RESID 135 (M): HA 5.194 5.194 5.274 -0.080 RESID 135 (M): H 7.437 7.437 9.105 -1.668 RESID 136 (I): N 125.040 125.040 125.322 -0.282 RESID 136 (I): HA 5.577 5.577 4.964 0.613 RESID 136 (I): H 9.085 9.085 8.042 1.043 RESID 137 (G): N 112.059 112.059 114.123 -2.064 RESID 137 (G): H 8.568 8.568 8.332 0.236 RESID 138 (F): N 119.447 119.447 120.873 -1.426 RESID 138 (F): HA 5.454 5.454 5.679 -0.225 RESID 138 (F): H 7.861 7.861 8.443 -0.582 RESID 139 (A): N 123.657 123.657 125.919 -2.262 RESID 139 (A): HA 4.735 4.735 4.766 -0.031 RESID 139 (A): H 8.939 8.939 9.118 -0.179 RESID 140 (R): N 118.688 118.688 120.367 -1.679 RESID 140 (R): HA 5.074 5.074 4.527 0.547 RESID 140 (R): H 8.563 8.563 8.630 -0.067 RESID 141 (G): N 108.964 108.964 107.140 1.824 RESID 141 (G): H 9.018 9.018 8.256 0.762 RESID 143 (H): N 120.218 120.218 115.177 5.041 RESID 143 (H): H 8.998 8.998 7.963 1.035 RESID 145 (D): N 117.684 117.684 119.992 -2.308 RESID 145 (D): HA 4.700 4.700 4.365 0.335 RESID 145 (D): H 7.088 7.088 8.248 -1.160 RESID 146 (S): HA 4.140 4.140 4.180 -0.040 RESID 146 (S): H 8.220 8.220 7.088 1.132 RESID 147 (Y): N 120.867 120.867 126.098 -5.231 RESID 147 (Y): HA 4.788 4.788 4.114 0.674 RESID 147 (Y): H 7.459 7.459 8.656 -1.197 RESID 149 (F): N 120.630 120.630 120.220 0.410 RESID 149 (F): H 8.018 8.018 8.725 -0.707 RESID 150 (D): N 115.626 115.626 115.843 -0.217 RESID 150 (D): HA 4.843 4.843 4.387 0.456 RESID 150 (D): H 7.543 7.543 7.919 -0.376 RESID 151 (G): N 110.700 110.700 106.497 4.203 RESID 151 (G): H 9.074 9.074 8.439 0.635 RESID 152 (P): HA 4.026 4.026 4.686 -0.660 RESID 153 (G): N 118.786 118.786 116.242 2.544 RESID 153 (G): H 11.385 11.385 8.163 3.222 RESID 154 (N): N 120.613 120.613 124.479 -3.866 RESID 154 (N): HA 4.198 4.198 4.407 -0.209 RESID 154 (N): H 9.225 9.225 8.552 0.673 RESID 155 (T): N 118.700 118.700 116.789 1.911 RESID 155 (T): HA 5.542 5.542 4.072 1.470 RESID 155 (T): H 9.519 9.519 8.802 0.717 RESID 156 (L): N 122.765 122.765 123.237 -0.472 RESID 156 (L): HA 4.942 4.942 4.769 0.173 RESID 156 (L): H 8.500 8.500 8.576 -0.076 RESID 157 (A): N 115.545 115.545 117.939 -2.394 RESID 157 (A): HA 5.007 5.007 4.967 0.040 RESID 157 (A): H 7.545 7.545 7.416 0.129 RESID 158 (H): N 111.868 111.868 115.898 -4.030 RESID 158 (H): HA 4.617 4.617 5.069 -0.452 RESID 158 (H): H 8.774 8.774 8.797 -0.023 RESID 159 (A): N 118.565 118.565 121.546 -2.981 RESID 159 (A): HA 4.657 4.657 4.548 0.109 RESID 159 (A): H 6.114 6.114 8.160 -2.046 RESID 160 (F): N 118.042 118.042 120.338 -2.296 RESID 160 (F): HA 4.481 4.481 4.717 -0.236 RESID 160 (F): H 7.897 7.897 7.916 -0.019 RESID 161 (A): N 123.548 123.548 122.863 0.685 RESID 161 (A): HA 4.483 4.483 4.323 0.160 RESID 161 (A): H 8.089 8.089 8.570 -0.481 RESID 162 (P): HA 2.871 2.871 4.519 -1.648 RESID 163 (G): N 107.255 107.255 110.242 -2.987 RESID 163 (G): H 5.992 5.992 7.700 -1.708 RESID 165 (G): H 9.149 9.149 8.695 0.454 RESID 166 (L): HA 4.153 4.153 3.960 0.193 RESID 167 (G): N 103.338 103.338 102.896 0.442 RESID 167 (G): H 7.774 7.774 7.154 0.620 RESID 168 (G): N 121.031 121.031 107.267 13.764 RESID 168 (G): H 7.685 7.685 8.126 -0.441 RESID 169 (D): N 123.703 123.703 121.354 2.349 RESID 169 (D): H 8.578 8.578 7.751 0.827 RESID 170 (A): N 119.569 119.569 122.064 -2.495 RESID 170 (A): HA 4.704 4.704 5.018 -0.314 RESID 170 (A): H 8.371 8.371 8.088 0.283 RESID 171 (H): N 120.286 120.286 122.185 -1.899 RESID 171 (H): HA 5.730 5.730 5.176 0.554 RESID 171 (H): H 8.513 8.513 8.278 0.235 RESID 172 (F): N 120.919 120.919 124.488 -3.569 RESID 172 (F): H 8.457 8.457 9.212 -0.755 RESID 173 (D): N 123.993 123.993 121.925 2.068 RESID 173 (D): HA 3.896 3.896 5.209 -1.313 RESID 173 (D): H 7.915 7.915 8.860 -0.945 RESID 174 (E): N 132.684 132.684 125.080 7.604 RESID 174 (E): H 9.461 9.461 8.571 0.890 RESID 175 (D): N 117.313 117.313 118.373 -1.060 RESID 175 (D): HA 4.797 4.797 4.573 0.224 RESID 175 (D): H 8.756 8.756 8.433 0.323 RESID 176 (E): N 116.511 116.511 120.064 -3.553 RESID 176 (E): H 7.154 7.154 8.050 -0.896 RESID 177 (R): N 121.920 121.920 122.501 -0.581 RESID 177 (R): HA 4.625 4.625 4.643 -0.018 RESID 177 (R): H 7.555 7.555 8.295 -0.740 RESID 178 (W): N 129.182 129.182 127.841 1.341 RESID 178 (W): HA 5.113 5.113 5.408 -0.295 RESID 178 (W): H 8.788 8.788 8.623 0.165 RESID 179 (T): N 112.874 112.874 116.320 -3.446 RESID 179 (T): HA 5.015 5.015 4.787 0.228 RESID 179 (T): H 8.946 8.946 8.985 -0.039 RESID 180 (D): N 121.969 121.969 126.154 -4.185 RESID 180 (D): HA 4.422 4.422 4.750 -0.328 RESID 180 (D): H 8.478 8.478 8.700 -0.222 RESID 181 (G): N 110.059 110.059 108.555 1.504 RESID 181 (G): H 8.572 8.572 8.413 0.159 RESID 182 (S): N 115.564 115.564 115.940 -0.376 RESID 182 (S): HA 4.599 4.599 4.379 0.220 RESID 182 (S): H 8.173 8.173 8.028 0.145 RESID 183 (S): N 117.066 117.066 112.995 4.071 RESID 183 (S): H 7.819 7.819 8.439 -0.620 RESID 184 (L): N 121.954 121.954 121.950 0.004 RESID 184 (L): HA 4.362 4.362 4.507 -0.145 RESID 184 (L): H 8.104 8.104 7.635 0.469 RESID 185 (G): N 108.989 108.989 105.503 3.486 RESID 185 (G): H 7.954 7.954 7.376 0.578 RESID 186 (I): N 123.084 123.084 121.869 1.215 RESID 186 (I): HA 3.779 3.779 4.193 -0.414 RESID 186 (I): H 8.878 8.878 8.484 0.394 RESID 187 (N): N 126.999 126.999 125.881 1.118 RESID 187 (N): HA 4.396 4.396 4.705 -0.309 RESID 187 (N): H 8.575 8.575 8.686 -0.111 RESID 188 (F): N 129.819 129.819 128.202 1.617 RESID 188 (F): HA 4.591 4.591 4.643 -0.052 RESID 188 (F): H 9.365 9.365 8.161 1.204 RESID 189 (L): N 119.292 119.292 121.853 -2.561 RESID 189 (L): HA 3.833 3.833 3.661 0.172 RESID 189 (L): H 8.551 8.551 8.004 0.547 RESID 191 (A): N 120.347 120.347 120.905 -0.558 RESID 191 (A): HA 4.297 4.297 4.142 0.155 RESID 191 (A): H 7.973 7.973 7.555 0.418 RESID 192 (A): N 121.365 121.365 121.667 -0.302 RESID 192 (A): HA 4.017 4.017 3.738 0.279 RESID 192 (A): H 9.258 9.258 8.157 1.101 RESID 193 (T): N 117.027 117.027 112.898 4.129 RESID 193 (T): HA 3.825 3.825 3.452 0.373 RESID 193 (T): H 8.209 8.209 7.834 0.375 RESID 194 (H): N 120.231 120.231 122.427 -2.196 RESID 194 (H): HA 4.233 4.233 4.303 -0.070 RESID 194 (H): H 7.805 7.805 7.807 -0.002 RESID 195 (A): N 121.346 121.346 120.499 0.847 RESID 195 (A): HA 4.180 4.180 4.232 -0.052 RESID 195 (A): H 8.693 8.693 8.068 0.625 RESID 196 (L): N 114.951 114.951 118.284 -3.333 RESID 196 (L): HA 4.158 4.158 4.197 -0.039 RESID 196 (L): H 8.714 8.714 8.163 0.551 RESID 197 (G): N 107.954 107.954 106.966 0.988 RESID 197 (G): H 7.540 7.540 8.075 -0.535 RESID 198 (H): N 121.996 121.996 120.708 1.288 RESID 198 (H): HA 4.809 4.809 4.258 0.551 RESID 198 (H): H 7.205 7.205 7.212 -0.007 RESID 199 (S): N 118.570 118.570 115.152 3.418 RESID 199 (S): HA 4.448 4.448 4.327 0.121 RESID 199 (S): H 7.886 7.886 8.193 -0.307 RESID 200 (L): N 114.779 114.779 119.174 -4.395 RESID 200 (L): H 7.106 7.106 8.136 -1.030 RESID 201 (G): N 108.350 108.350 105.377 2.973 RESID 201 (G): H 8.213 8.213 7.935 0.278 RESID 202 (M): N 119.623 119.623 119.002 0.621 RESID 202 (M): HA 4.484 4.484 4.466 0.018 RESID 202 (M): H 8.189 8.189 8.107 0.082 RESID 203 (G): N 109.770 109.770 106.867 2.903 RESID 203 (G): H 8.413 8.413 7.966 0.447 RESID 204 (H): N 115.793 115.793 116.929 -1.136 RESID 204 (H): HA 5.374 5.374 4.920 0.454 RESID 204 (H): H 8.383 8.383 8.463 -0.080 RESID 205 (S): N 115.497 115.497 114.580 0.917 RESID 205 (S): HA 4.721 4.721 4.632 0.089 RESID 205 (S): H 7.223 7.223 8.449 -1.226 RESID 206 (S): N 119.268 119.268 114.311 4.957 RESID 206 (S): HA 3.721 3.721 4.655 -0.934 RESID 206 (S): H 8.290 8.290 8.725 -0.435 RESID 207 (D): N 126.656 126.656 122.122 4.534 RESID 207 (D): H 8.541 8.541 8.005 0.536 RESID 209 (N): N 115.911 115.911 114.963 0.948 RESID 209 (N): HA 4.616 4.616 4.854 -0.238 RESID 209 (N): H 8.374 8.374 7.708 0.666 RESID 210 (A): N 124.929 124.929 123.638 1.291 RESID 210 (A): HA 4.154 4.154 4.410 -0.256 RESID 210 (A): H 8.182 8.182 7.999 0.183 RESID 211 (V): N 130.383 130.383 124.285 6.098 RESID 211 (V): HA 4.250 4.250 3.684 0.566 RESID 211 (V): H 11.554 11.554 8.493 3.061 RESID 212 (M): N 113.319 113.319 115.995 -2.676 RESID 212 (M): H 7.741 7.741 8.746 -1.005 RESID 213 (Y): N 130.006 130.006 122.882 7.124 RESID 213 (Y): H 7.899 7.899 7.777 0.122 RESID 215 (T): N 104.747 104.747 107.717 -2.970 RESID 215 (T): HA 4.404 4.404 4.696 -0.292 RESID 215 (T): H 6.402 6.402 7.368 -0.966 RESID 216 (Y): N 124.699 124.699 123.889 0.810 RESID 216 (Y): H 8.341 8.341 8.963 -0.622 RESID 217 (G): N 116.288 116.288 113.892 2.396 RESID 217 (G): H 7.685 7.685 8.253 -0.568 RESID 218 (N): N 119.920 119.920 116.749 3.171 RESID 218 (N): HA 4.620 4.620 4.597 0.023 RESID 218 (N): H 8.221 8.221 8.591 -0.370 RESID 219 (G): N 109.601 109.601 108.378 1.223 RESID 219 (G): H 8.072 8.072 7.552 0.520 RESID 220 (D): N 123.006 123.006 122.257 0.749 RESID 220 (D): H 8.280 8.280 8.332 -0.052 RESID 222 (Q): N 116.642 116.642 124.001 -7.359 RESID 222 (Q): H 8.215 8.215 8.599 -0.384 RESID 223 (N): N 118.361 118.361 114.716 3.645 RESID 223 (N): H 7.970 7.970 8.110 -0.140 RESID 225 (K): N 122.215 122.215 124.439 -2.224 RESID 225 (K): HA 4.416 4.416 4.662 -0.246 RESID 225 (K): H 7.656 7.656 7.755 -0.099 RESID 226 (L): N 119.165 119.165 121.902 -2.737 RESID 226 (L): HA 4.088 4.088 4.744 -0.656 RESID 226 (L): H 7.984 7.984 8.429 -0.445 RESID 227 (S): N 120.520 120.520 119.686 0.834 RESID 227 (S): HA 4.676 4.676 4.632 0.044 RESID 227 (S): H 9.646 9.646 9.402 0.244 RESID 228 (Q): HA 4.674 4.674 4.247 0.427 RESID 229 (D): HA 4.374 4.374 4.497 -0.123 RESID 229 (D): H 8.113 8.113 7.799 0.314 RESID 230 (D): N 119.878 119.878 120.332 -0.454 RESID 230 (D): HA 4.338 4.338 4.567 -0.229 RESID 230 (D): H 7.397 7.397 7.615 -0.218 RESID 231 (I): N 120.389 120.389 120.849 -0.460 RESID 231 (I): HA 3.655 3.655 3.706 -0.051 RESID 231 (I): H 8.100 8.100 7.738 0.362 RESID 232 (K): N 119.084 119.084 119.452 -0.368 RESID 232 (K): HA 4.095 4.095 4.128 -0.033 RESID 232 (K): H 8.581 8.581 7.712 0.869 RESID 233 (G): N 106.424 106.424 105.877 0.547 RESID 233 (G): H 8.061 8.061 7.693 0.368 RESID 234 (I): N 125.166 125.166 122.216 2.950 RESID 234 (I): H 8.517 8.517 7.153 1.364 RESID 235 (Q): N 122.969 122.969 117.778 5.191 RESID 235 (Q): HA 4.381 4.381 3.869 0.512 RESID 235 (Q): H 8.291 8.291 7.920 0.371 RESID 236 (K): N 123.770 123.770 119.559 4.211 RESID 236 (K): H 8.035 8.035 7.385 0.650 RESID 237 (L): N 116.854 116.854 119.487 -2.633 RESID 237 (L): HA 3.959 3.959 4.055 -0.096 RESID 237 (L): H 6.886 6.886 7.210 -0.324 RESID 238 (Y): N 112.132 112.132 112.758 -0.626 RESID 238 (Y): HA 4.626 4.626 4.702 -0.076 RESID 238 (Y): H 7.459 7.459 7.059 0.400 RESID 239 (G): N 110.898 110.898 110.797 0.101 RESID 239 (G): H 8.442 8.442 7.445 0.997 RESID 240 (K): N 114.400 114.400 122.761 -8.361 RESID 240 (K): HA 4.804 4.804 4.421 0.383 RESID 240 (K): H 7.865 7.865 8.234 -0.369 RESID 241 (R): N 123.851 123.851 121.143 2.708 RESID 241 (R): H 7.760 7.760 8.654 -0.894 RESID 242 (S): N 135.647 135.647 117.477 18.170 RESID 242 (S): H 9.158 9.158 8.593 0.565 N HA C CA CB H RESID 4 (A): 4.892 ----- ----- ----- ----- 0.105 RESID 5 (G): 3.735 ----- ----- ----- ----- 0.296 RESID 6 (G): 0.501 ----- ----- ----- ----- 0.197 RESID 7 (M): -1.581 ----- ----- ----- ----- 0.516 RESID 8 (S): -0.253 -0.451 ----- ----- ----- 0.294 RESID 9 (E): -5.308 0.099 ----- ----- ----- -0.240 RESID 10 (L): 1.663 ----- ----- ----- ----- 0.524 RESID 11 (Q): 0.598 -0.065 ----- ----- ----- -0.046 RESID 12 (W): -0.742 ----- ----- ----- ----- -0.362 RESID 13 (E): 2.820 ----- ----- ----- ----- 0.414 RESID 14 (Q): 1.964 0.291 ----- ----- ----- 0.825 RESID 15 (A): 2.942 0.370 ----- ----- ----- 0.135 RESID 16 (Q): 0.733 -0.148 ----- ----- ----- 0.794 RESID 17 (D): -0.784 0.058 ----- ----- ----- 0.613 RESID 18 (Y): 6.157 ----- ----- ----- ----- 0.040 RESID 19 (L): 1.197 -0.259 ----- ----- ----- 1.357 RESID 20 (K): 5.024 0.109 ----- ----- ----- 0.860 RESID 21 (R): 1.846 -0.409 ----- ----- ----- -0.023 RESID 22 (F): -5.766 ----- ----- ----- ----- 0.519 RESID 23 (Y): 0.314 ----- ----- ----- ----- -0.701 RESID 24 (L): 0.742 -0.408 ----- ----- ----- -0.409 RESID 25 (Y): -4.261 -0.023 ----- ----- ----- -0.716 RESID 26 (D): 2.193 -0.073 ----- ----- ----- -0.022 RESID 28 (E): 0.698 -0.027 ----- ----- ----- 0.409 RESID 29 (T): -0.782 0.125 ----- ----- ----- -0.319 RESID 30 (K): 0.842 0.069 ----- ----- ----- 0.486 RESID 32 (A): -1.983 0.079 ----- ----- ----- -0.457 RESID 33 (N): 2.530 0.063 ----- ----- ----- -0.350 RESID 34 (S): -0.582 0.251 ----- ----- ----- 0.420 RESID 35 (L): 3.206 -0.403 ----- ----- ----- -0.527 RESID 36 (E): 0.333 -0.216 ----- ----- ----- 0.275 RESID 37 (A): -1.207 -0.141 ----- ----- ----- -0.151 RESID 38 (K): 0.000 0.337 ----- ----- ----- 0.376 RESID 39 (L): 2.777 -0.157 ----- ----- ----- 0.771 RESID 40 (K): -1.297 0.815 ----- ----- ----- 0.229 RESID 41 (E): 2.308 0.075 ----- ----- ----- -0.069 RESID 42 (M): 3.698 -0.191 ----- ----- ----- 0.031 RESID 43 (Q): 2.294 -0.368 ----- ----- ----- 0.104 RESID 44 (K): -2.864 -0.168 ----- ----- ----- 0.382 RESID 45 (F): 2.516 -0.380 ----- ----- ----- -0.027 RESID 46 (F): -3.277 -0.116 ----- ----- ----- -0.169 RESID 47 (G): 3.457 ----- ----- ----- ----- -0.007 RESID 48 (L): -1.427 ----- ----- ----- ----- 0.647 RESID 49 (P): ----- -0.183 ----- ----- ----- ----- RESID 50 (I): 5.722 ----- ----- ----- ----- 0.755 RESID 51 (T): 1.573 ----- ----- ----- ----- -0.086 RESID 52 (G): -1.172 ----- ----- ----- ----- -0.332 RESID 53 (M): -2.270 -0.743 ----- ----- ----- -0.030 RESID 54 (L): 0.318 -1.038 ----- ----- ----- -0.814 RESID 55 (N): -0.136 -0.103 ----- ----- ----- -1.534 RESID 56 (S): 6.592 0.027 ----- ----- ----- 0.284 RESID 57 (R): 1.892 0.324 ----- ----- ----- -0.713 RESID 58 (V): 2.602 -0.100 ----- ----- ----- -0.606 RESID 59 (I): 3.228 -0.497 ----- ----- ----- -0.149 RESID 60 (E): -1.264 ----- ----- ----- ----- -0.124 RESID 61 (I): 4.401 -0.481 ----- ----- ----- 0.013 RESID 62 (M): 3.947 -0.670 ----- ----- ----- 0.610 RESID 63 (Q): 0.157 -0.006 ----- ----- ----- 0.062 RESID 64 (K): 2.878 -0.107 ----- ----- ----- 0.241 RESID 66 (R): -6.141 -0.263 ----- ----- ----- 0.107 RESID 67 (C): 0.974 -0.064 ----- ----- ----- -1.224 RESID 68 (G): -0.199 ----- ----- ----- ----- 0.740 RESID 69 (V): 12.016 -0.845 ----- ----- ----- 2.101 RESID 71 (D): 0.589 0.225 ----- ----- ----- -0.256 RESID 72 (V): -3.888 0.618 ----- ----- ----- -1.050 RESID 73 (A): -2.935 -0.166 ----- ----- ----- 1.161 RESID 74 (E): -5.029 -0.048 ----- ----- ----- -0.228 RESID 75 (Y): 0.838 -0.436 ----- ----- ----- 0.412 RESID 76 (S): -1.310 ----- ----- ----- ----- -1.033 RESID 77 (L): 4.312 0.011 ----- ----- ----- -0.538 RESID 78 (F): -5.881 0.363 ----- ----- ----- 0.199 RESID 79 (P): ----- 0.015 ----- ----- ----- ----- RESID 80 (N): -3.620 -0.207 ----- ----- ----- -0.380 RESID 81 (S): ----- -0.236 ----- ----- ----- ----- RESID 83 (K): -1.362 -0.461 ----- ----- ----- -0.127 RESID 84 (W): -0.089 -0.666 ----- ----- ----- -0.460 RESID 85 (T): -5.466 0.206 ----- ----- ----- 0.968 RESID 86 (S): 0.773 0.130 ----- ----- ----- 0.637 RESID 87 (K): 0.608 -0.208 ----- ----- ----- -0.472 RESID 88 (V): 5.420 0.233 ----- ----- ----- -0.071 RESID 89 (V): 5.807 -0.535 ----- ----- ----- -0.234 RESID 90 (T): -1.436 0.188 ----- ----- ----- 0.345 RESID 91 (Y): -1.084 0.332 ----- ----- ----- -0.163 RESID 92 (R): -3.054 -0.208 ----- ----- ----- -0.248 RESID 93 (I): -0.053 -0.060 ----- ----- ----- -0.153 RESID 94 (V): 3.247 -0.250 ----- ----- ----- 1.252 RESID 95 (S): -0.204 0.062 ----- ----- ----- -0.009 RESID 96 (Y): -1.893 ----- ----- ----- ----- 0.265 RESID 98 (R): 1.363 0.021 ----- ----- ----- 0.148 RESID 99 (D): 1.943 -0.233 ----- ----- ----- 1.063 RESID 100 (L): -1.617 0.384 ----- ----- ----- -0.226 RESID 102 (H): ----- 0.072 ----- ----- ----- ----- RESID 103 (I): -0.825 0.511 ----- ----- ----- 0.177 RESID 104 (T): 3.366 -0.115 ----- ----- ----- -1.143 RESID 105 (V): 1.020 -0.136 ----- ----- ----- 0.023 RESID 106 (D): 0.052 ----- ----- ----- ----- 0.412 RESID 107 (R): 1.729 0.062 ----- ----- ----- 0.318 RESID 108 (L): 1.572 0.200 ----- ----- ----- 0.357 RESID 109 (V): -0.125 0.155 ----- ----- ----- -0.052 RESID 110 (S): -1.261 0.448 ----- ----- ----- -0.276 RESID 111 (K): 0.760 0.105 ----- ----- ----- -0.254 RESID 112 (A): 2.952 0.474 ----- ----- ----- 0.919 RESID 113 (L): -2.109 0.190 ----- ----- ----- 0.213 RESID 114 (N): 0.518 0.000 ----- ----- ----- 0.168 RESID 115 (M): 2.103 -0.112 ----- ----- ----- 0.695 RESID 116 (W): -0.464 -0.039 ----- ----- ----- -1.212 RESID 117 (G): -2.743 ----- ----- ----- ----- 1.435 RESID 118 (K): -1.915 -0.057 ----- ----- ----- 0.447 RESID 119 (E): -2.230 0.477 ----- ----- ----- -0.600 RESID 120 (I): -8.019 0.687 ----- ----- ----- -0.192 RESID 121 (P): ----- 0.120 ----- ----- ----- ----- RESID 122 (L): -1.767 0.025 ----- ----- ----- -1.124 RESID 123 (H): -6.212 0.301 ----- ----- ----- -0.714 RESID 124 (F): 0.362 1.019 ----- ----- ----- 1.096 RESID 125 (R): 0.009 -0.036 ----- ----- ----- -0.050 RESID 126 (K): 3.434 0.083 ----- ----- ----- -0.140 RESID 127 (V): -1.652 0.198 ----- ----- ----- 0.905 RESID 128 (V): 1.164 -0.193 ----- ----- ----- 0.245 RESID 129 (W): -0.620 -0.060 ----- ----- ----- -0.338 RESID 130 (G): -3.106 ----- ----- ----- ----- 0.634 RESID 131 (T): 2.661 -0.201 ----- ----- ----- 0.108 RESID 132 (A): 0.254 0.017 ----- ----- ----- -0.439 RESID 133 (D): -0.265 -0.328 ----- ----- ----- -0.535 RESID 134 (I): 2.643 -0.037 ----- ----- ----- 0.770 RESID 135 (M): 0.052 -0.080 ----- ----- ----- -1.668 RESID 136 (I): -0.282 0.613 ----- ----- ----- 1.043 RESID 137 (G): -2.064 ----- ----- ----- ----- 0.236 RESID 138 (F): -1.426 -0.225 ----- ----- ----- -0.582 RESID 139 (A): -2.262 -0.031 ----- ----- ----- -0.179 RESID 140 (R): -1.679 0.547 ----- ----- ----- -0.067 RESID 141 (G): 1.824 ----- ----- ----- ----- 0.762 RESID 143 (H): 5.041 ----- ----- ----- ----- 1.035 RESID 145 (D): -2.308 0.335 ----- ----- ----- -1.160 RESID 146 (S): ----- -0.040 ----- ----- ----- 1.132 RESID 147 (Y): -5.231 0.674 ----- ----- ----- -1.197 RESID 149 (F): 0.410 ----- ----- ----- ----- -0.707 RESID 150 (D): -0.217 0.456 ----- ----- ----- -0.376 RESID 151 (G): 4.203 ----- ----- ----- ----- 0.635 RESID 152 (P): ----- -0.660 ----- ----- ----- ----- RESID 153 (G): 2.544 ----- ----- ----- ----- 3.222 RESID 154 (N): -3.866 -0.209 ----- ----- ----- 0.673 RESID 155 (T): 1.911 1.470 ----- ----- ----- 0.717 RESID 156 (L): -0.472 0.173 ----- ----- ----- -0.076 RESID 157 (A): -2.394 0.040 ----- ----- ----- 0.129 RESID 158 (H): -4.030 -0.452 ----- ----- ----- -0.023 RESID 159 (A): -2.981 0.109 ----- ----- ----- -2.046 RESID 160 (F): -2.296 -0.236 ----- ----- ----- -0.019 RESID 161 (A): 0.685 0.160 ----- ----- ----- -0.481 RESID 162 (P): ----- -1.648 ----- ----- ----- ----- RESID 163 (G): -2.987 ----- ----- ----- ----- -1.708 RESID 165 (G): ----- ----- ----- ----- ----- 0.454 RESID 166 (L): ----- 0.193 ----- ----- ----- ----- RESID 167 (G): 0.442 ----- ----- ----- ----- 0.620 RESID 168 (G): 13.764 ----- ----- ----- ----- -0.441 RESID 169 (D): 2.349 ----- ----- ----- ----- 0.827 RESID 170 (A): -2.495 -0.314 ----- ----- ----- 0.283 RESID 171 (H): -1.899 0.554 ----- ----- ----- 0.235 RESID 172 (F): -3.569 ----- ----- ----- ----- -0.755 RESID 173 (D): 2.068 -1.313 ----- ----- ----- -0.945 RESID 174 (E): 7.604 ----- ----- ----- ----- 0.890 RESID 175 (D): -1.060 0.224 ----- ----- ----- 0.323 RESID 176 (E): -3.553 ----- ----- ----- ----- -0.896 RESID 177 (R): -0.581 -0.018 ----- ----- ----- -0.740 RESID 178 (W): 1.341 -0.295 ----- ----- ----- 0.165 RESID 179 (T): -3.446 0.228 ----- ----- ----- -0.039 RESID 180 (D): -4.185 -0.328 ----- ----- ----- -0.222 RESID 181 (G): 1.504 ----- ----- ----- ----- 0.159 RESID 182 (S): -0.376 0.220 ----- ----- ----- 0.145 RESID 183 (S): 4.071 ----- ----- ----- ----- -0.620 RESID 184 (L): 0.004 -0.145 ----- ----- ----- 0.469 RESID 185 (G): 3.486 ----- ----- ----- ----- 0.578 RESID 186 (I): 1.215 -0.414 ----- ----- ----- 0.394 RESID 187 (N): 1.118 -0.309 ----- ----- ----- -0.111 RESID 188 (F): 1.617 -0.052 ----- ----- ----- 1.204 RESID 189 (L): -2.561 0.172 ----- ----- ----- 0.547 RESID 191 (A): -0.558 0.155 ----- ----- ----- 0.418 RESID 192 (A): -0.302 0.279 ----- ----- ----- 1.101 RESID 193 (T): 4.129 0.373 ----- ----- ----- 0.375 RESID 194 (H): -2.196 -0.070 ----- ----- ----- -0.002 RESID 195 (A): 0.847 -0.052 ----- ----- ----- 0.625 RESID 196 (L): -3.333 -0.039 ----- ----- ----- 0.551 RESID 197 (G): 0.988 ----- ----- ----- ----- -0.535 RESID 198 (H): 1.288 0.551 ----- ----- ----- -0.007 RESID 199 (S): 3.418 0.121 ----- ----- ----- -0.307 RESID 200 (L): -4.395 ----- ----- ----- ----- -1.030 RESID 201 (G): 2.973 ----- ----- ----- ----- 0.278 RESID 202 (M): 0.621 0.018 ----- ----- ----- 0.082 RESID 203 (G): 2.903 ----- ----- ----- ----- 0.447 RESID 204 (H): -1.136 0.454 ----- ----- ----- -0.080 RESID 205 (S): 0.917 0.089 ----- ----- ----- -1.226 RESID 206 (S): 4.957 -0.934 ----- ----- ----- -0.435 RESID 207 (D): 4.534 ----- ----- ----- ----- 0.536 RESID 209 (N): 0.948 -0.238 ----- ----- ----- 0.666 RESID 210 (A): 1.291 -0.256 ----- ----- ----- 0.183 RESID 211 (V): 6.098 0.566 ----- ----- ----- 3.061 RESID 212 (M): -2.676 ----- ----- ----- ----- -1.005 RESID 213 (Y): 7.124 ----- ----- ----- ----- 0.122 RESID 215 (T): -2.970 -0.292 ----- ----- ----- -0.966 RESID 216 (Y): 0.810 ----- ----- ----- ----- -0.622 RESID 217 (G): 2.396 ----- ----- ----- ----- -0.568 RESID 218 (N): 3.171 0.023 ----- ----- ----- -0.370 RESID 219 (G): 1.223 ----- ----- ----- ----- 0.520 RESID 220 (D): 0.749 ----- ----- ----- ----- -0.052 RESID 222 (Q): -7.359 ----- ----- ----- ----- -0.384 RESID 223 (N): 3.645 ----- ----- ----- ----- -0.140 RESID 225 (K): -2.224 -0.246 ----- ----- ----- -0.099 RESID 226 (L): -2.737 -0.656 ----- ----- ----- -0.445 RESID 227 (S): 0.834 0.044 ----- ----- ----- 0.244 RESID 228 (Q): ----- 0.427 ----- ----- ----- ----- RESID 229 (D): ----- -0.123 ----- ----- ----- 0.314 RESID 230 (D): -0.454 -0.229 ----- ----- ----- -0.218 RESID 231 (I): -0.460 -0.051 ----- ----- ----- 0.362 RESID 232 (K): -0.368 -0.033 ----- ----- ----- 0.869 RESID 233 (G): 0.547 ----- ----- ----- ----- 0.368 RESID 234 (I): 2.950 ----- ----- ----- ----- 1.364 RESID 235 (Q): 5.191 0.512 ----- ----- ----- 0.371 RESID 236 (K): 4.211 ----- ----- ----- ----- 0.650 RESID 237 (L): -2.633 -0.096 ----- ----- ----- -0.324 RESID 238 (Y): -0.626 -0.076 ----- ----- ----- 0.400 RESID 239 (G): 0.101 ----- ----- ----- ----- 0.997 RESID 240 (K): -8.361 0.383 ----- ----- ----- -0.369 RESID 241 (R): 2.708 ----- ----- ----- ----- -0.894 RESID 242 (S): 18.170 ----- ----- ----- ----- 0.565 DATA CS_STAT_INFO N RMS: 3.396 ppm Count: 212 Average Difference: -0.405 +/- 3.380 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 205 Average Difference: 0.016 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.706 ppm Count: 215 Average Difference: -0.072 +/- 0.704 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 119.980 1.710 RESID 3 (E): H 8.332 8.332 8.877 -0.545 RESID 4 (A): N 124.526 124.526 120.142 4.384 RESID 4 (A): H 8.111 8.111 8.210 -0.099 RESID 5 (G): N 108.229 108.229 105.646 2.583 RESID 5 (G): H 8.286 8.286 7.550 0.736 RESID 6 (G): N 108.867 108.867 108.046 0.821 RESID 6 (G): H 8.239 8.239 7.488 0.751 RESID 7 (M): N 119.984 119.984 119.927 0.057 RESID 7 (M): H 8.044 8.044 7.369 0.675 RESID 8 (S): N 118.771 118.771 120.878 -2.107 RESID 8 (S): HA 4.239 4.239 4.402 -0.163 RESID 8 (S): H 8.738 8.738 8.478 0.260 RESID 9 (E): N 122.551 122.551 128.774 -6.223 RESID 9 (E): HA 4.252 4.252 4.123 0.129 RESID 9 (E): H 8.919 8.919 9.086 -0.167 RESID 10 (L): N 120.638 120.638 119.504 1.134 RESID 10 (L): H 8.017 8.017 7.672 0.345 RESID 11 (Q): N 119.889 119.889 118.362 1.527 RESID 11 (Q): HA 4.134 4.134 4.194 -0.060 RESID 11 (Q): H 7.807 7.807 8.200 -0.393 RESID 12 (W): N 120.951 120.951 123.262 -2.311 RESID 12 (W): H 8.202 8.202 7.818 0.384 RESID 13 (E): N 121.870 121.870 118.915 2.955 RESID 13 (E): H 8.436 8.436 7.780 0.656 RESID 14 (Q): N 120.646 120.646 118.976 1.670 RESID 14 (Q): HA 4.169 4.169 3.654 0.515 RESID 14 (Q): H 8.159 8.159 7.617 0.542 RESID 15 (A): N 123.216 123.216 121.857 1.359 RESID 15 (A): HA 4.338 4.338 3.911 0.427 RESID 15 (A): H 8.355 8.355 7.752 0.603 RESID 16 (Q): N 117.766 117.766 117.762 0.004 RESID 16 (Q): HA 3.705 3.705 3.807 -0.102 RESID 16 (Q): H 8.440 8.440 8.078 0.362 RESID 17 (D): N 120.090 120.090 119.913 0.177 RESID 17 (D): HA 4.463 4.463 4.329 0.134 RESID 17 (D): H 7.899 7.899 7.638 0.261 RESID 18 (Y): N 122.296 122.296 118.407 3.889 RESID 18 (Y): H 8.264 8.264 7.847 0.417 RESID 19 (L): N 117.675 117.675 121.123 -3.448 RESID 19 (L): HA 4.125 4.125 4.219 -0.094 RESID 19 (L): H 8.687 8.687 7.868 0.819 RESID 20 (K): N 124.620 124.620 117.947 6.673 RESID 20 (K): HA 4.143 4.143 3.932 0.211 RESID 20 (K): H 8.790 8.790 7.755 1.035 RESID 21 (R): N 117.608 117.608 115.945 1.663 RESID 21 (R): HA 3.697 3.697 4.220 -0.523 RESID 21 (R): H 7.835 7.835 7.625 0.210 RESID 22 (F): N 112.136 112.136 119.121 -6.985 RESID 22 (F): H 8.003 8.003 7.791 0.212 RESID 23 (Y): N 116.244 116.244 115.257 0.987 RESID 23 (Y): H 7.678 7.678 8.256 -0.578 RESID 24 (L): N 115.582 115.582 114.880 0.702 RESID 24 (L): HA 4.135 4.135 4.499 -0.364 RESID 24 (L): H 7.238 7.238 7.935 -0.697 RESID 25 (Y): N 119.996 119.996 124.379 -4.383 RESID 25 (Y): HA 4.405 4.405 4.466 -0.061 RESID 25 (Y): H 7.826 7.826 8.505 -0.679 RESID 26 (D): N 129.292 129.292 125.169 4.123 RESID 26 (D): HA 4.461 4.461 4.578 -0.117 RESID 26 (D): H 8.121 8.121 7.579 0.542 RESID 28 (E): N 122.115 122.115 120.798 1.317 RESID 28 (E): HA 4.281 4.281 4.298 -0.017 RESID 28 (E): H 8.262 8.262 7.869 0.393 RESID 29 (T): N 114.171 114.171 113.537 0.634 RESID 29 (T): HA 4.222 4.222 4.147 0.075 RESID 29 (T): H 7.496 7.496 7.671 -0.175 RESID 30 (K): N 123.019 123.019 121.573 1.446 RESID 30 (K): HA 4.218 4.218 4.270 -0.052 RESID 30 (K): H 8.154 8.154 7.115 1.039 RESID 32 (A): N 126.481 126.481 126.440 0.041 RESID 32 (A): HA 4.250 4.250 4.310 -0.060 RESID 32 (A): H 8.424 8.424 8.765 -0.341 RESID 33 (N): N 116.834 116.834 116.051 0.783 RESID 33 (N): HA 4.698 4.698 4.680 0.018 RESID 33 (N): H 8.312 8.312 8.122 0.190 RESID 34 (S): N 116.960 116.960 116.995 -0.035 RESID 34 (S): HA 4.522 4.522 4.301 0.221 RESID 34 (S): H 8.112 8.112 8.089 0.023 RESID 35 (L): N 125.335 125.335 123.322 2.013 RESID 35 (L): HA 3.551 3.551 4.241 -0.690 RESID 35 (L): H 8.324 8.324 8.872 -0.548 RESID 36 (E): N 119.302 119.302 119.877 -0.575 RESID 36 (E): HA 3.943 3.943 4.313 -0.370 RESID 36 (E): H 8.239 8.239 7.848 0.391 RESID 37 (A): N 120.683 120.683 121.898 -1.215 RESID 37 (A): HA 4.047 4.047 4.173 -0.126 RESID 37 (A): H 7.898 7.898 7.948 -0.050 RESID 38 (K): N 119.470 119.470 119.546 -0.076 RESID 38 (K): HA 4.333 4.333 4.072 0.261 RESID 38 (K): H 8.217 8.217 7.496 0.721 RESID 39 (L): N 122.664 122.664 120.006 2.658 RESID 39 (L): HA 3.914 3.914 3.982 -0.068 RESID 39 (L): H 8.658 8.658 8.122 0.536 RESID 40 (K): N 118.301 118.301 119.172 -0.871 RESID 40 (K): HA 4.673 4.673 4.096 0.577 RESID 40 (K): H 8.221 8.221 8.548 -0.327 RESID 41 (E): N 121.462 121.462 118.592 2.870 RESID 41 (E): HA 4.068 4.068 4.166 -0.098 RESID 41 (E): H 7.736 7.736 7.741 -0.005 RESID 42 (M): N 123.761 123.761 119.989 3.772 RESID 42 (M): HA 4.046 4.046 4.559 -0.513 RESID 42 (M): H 7.672 7.672 7.731 -0.059 RESID 43 (Q): N 120.035 120.035 118.399 1.636 RESID 43 (Q): HA 3.796 3.796 4.139 -0.343 RESID 43 (Q): H 8.904 8.904 8.120 0.784 RESID 44 (K): N 119.131 119.131 119.379 -0.248 RESID 44 (K): HA 4.052 4.052 4.270 -0.218 RESID 44 (K): H 8.511 8.511 7.844 0.667 RESID 45 (F): N 123.544 123.544 120.670 2.874 RESID 45 (F): HA 3.850 3.850 4.208 -0.358 RESID 45 (F): H 8.438 8.438 7.931 0.507 RESID 46 (F): N 112.789 112.789 114.655 -1.866 RESID 46 (F): HA 4.582 4.582 4.568 0.014 RESID 46 (F): H 8.273 8.273 7.825 0.448 RESID 47 (G): N 110.408 110.408 105.531 4.877 RESID 47 (G): H 7.922 7.922 7.409 0.513 RESID 48 (L): N 121.853 121.853 122.197 -0.344 RESID 48 (L): H 8.747 8.747 7.522 1.225 RESID 49 (P): HA 4.201 4.201 4.326 -0.125 RESID 50 (I): N 127.000 127.000 121.121 5.879 RESID 50 (I): H 8.529 8.529 7.696 0.833 RESID 51 (T): N 116.519 116.519 116.394 0.125 RESID 51 (T): H 7.980 7.980 8.225 -0.245 RESID 52 (G): N 112.725 112.725 112.112 0.613 RESID 52 (G): H 9.483 9.483 9.522 -0.039 RESID 53 (M): N 116.735 116.735 119.916 -3.181 RESID 53 (M): HA 4.044 4.044 4.671 -0.627 RESID 53 (M): H 7.969 7.969 7.803 0.166 RESID 54 (L): N 122.602 122.602 127.058 -4.456 RESID 54 (L): HA 3.706 3.706 4.706 -1.000 RESID 54 (L): H 7.926 7.926 8.555 -0.629 RESID 55 (N): N 115.755 115.755 118.737 -2.982 RESID 55 (N): HA 4.740 4.740 4.780 -0.040 RESID 55 (N): H 6.555 6.555 8.569 -2.014 RESID 56 (S): N 121.450 121.450 116.941 4.509 RESID 56 (S): HA 4.662 4.662 4.695 -0.033 RESID 56 (S): H 8.205 8.205 7.845 0.360 RESID 57 (R): N 123.219 123.219 121.237 1.982 RESID 57 (R): HA 4.206 4.206 4.134 0.072 RESID 57 (R): H 7.883 7.883 8.659 -0.776 RESID 58 (V): N 118.843 118.843 118.357 0.486 RESID 58 (V): HA 3.300 3.300 3.312 -0.012 RESID 58 (V): H 7.594 7.594 7.887 -0.293 RESID 59 (I): N 119.212 119.212 115.960 3.252 RESID 59 (I): HA 3.469 3.469 4.108 -0.639 RESID 59 (I): H 7.326 7.326 7.836 -0.510 RESID 60 (E): N 119.544 119.544 122.528 -2.984 RESID 60 (E): H 7.880 7.880 7.587 0.293 RESID 61 (I): N 118.812 118.812 116.547 2.265 RESID 61 (I): HA 3.442 3.442 3.820 -0.378 RESID 61 (I): H 7.217 7.217 7.413 -0.196 RESID 62 (M): N 120.202 120.202 115.101 5.101 RESID 62 (M): HA 3.419 3.419 4.186 -0.767 RESID 62 (M): H 7.820 7.820 7.538 0.282 RESID 63 (Q): N 116.274 116.274 116.995 -0.721 RESID 63 (Q): HA 4.241 4.241 4.253 -0.012 RESID 63 (Q): H 7.442 7.442 7.381 0.061 RESID 64 (K): N 121.450 121.450 119.817 1.633 RESID 64 (K): HA 4.499 4.499 4.409 0.090 RESID 64 (K): H 7.474 7.474 7.268 0.206 RESID 66 (R): N 113.173 113.173 123.035 -9.862 RESID 66 (R): HA 4.439 4.439 4.644 -0.205 RESID 66 (R): H 8.151 8.151 7.676 0.475 RESID 67 (C): N 121.794 121.794 120.480 1.314 RESID 67 (C): HA 4.420 4.420 4.635 -0.215 RESID 67 (C): H 7.709 7.709 8.669 -0.960 RESID 68 (G): N 116.255 116.255 117.741 -1.486 RESID 68 (G): H 9.707 9.707 9.279 0.428 RESID 69 (V): N 126.541 126.541 116.715 9.826 RESID 69 (V): HA 3.807 3.807 4.686 -0.879 RESID 69 (V): H 9.118 9.118 7.381 1.737 RESID 71 (D): N 119.114 119.114 122.650 -3.536 RESID 71 (D): HA 4.483 4.483 4.137 0.346 RESID 71 (D): H 8.067 8.067 8.816 -0.749 RESID 72 (V): N 112.988 112.988 112.625 0.363 RESID 72 (V): HA 4.281 4.281 3.714 0.567 RESID 72 (V): H 6.438 6.438 7.468 -1.030 RESID 73 (A): N 125.902 125.902 125.414 0.488 RESID 73 (A): HA 4.267 4.267 4.158 0.109 RESID 73 (A): H 8.171 8.171 6.104 2.067 RESID 74 (E): N 120.835 120.835 124.662 -3.827 RESID 74 (E): HA 4.083 4.083 4.191 -0.108 RESID 74 (E): H 8.385 8.385 8.157 0.228 RESID 75 (Y): N 121.820 121.820 120.444 1.376 RESID 75 (Y): HA 4.394 4.394 4.946 -0.552 RESID 75 (Y): H 8.102 8.102 7.886 0.216 RESID 76 (S): N 117.881 117.881 120.586 -2.705 RESID 76 (S): H 7.718 7.718 8.870 -1.152 RESID 77 (L): N 123.835 123.835 119.918 3.917 RESID 77 (L): HA 4.092 4.092 4.031 0.061 RESID 77 (L): H 8.033 8.033 8.582 -0.549 RESID 78 (F): N 118.893 118.893 123.671 -4.778 RESID 78 (F): HA 4.845 4.845 4.193 0.652 RESID 78 (F): H 7.822 7.822 7.273 0.549 RESID 79 (P): HA 4.331 4.331 4.225 0.106 RESID 80 (N): N 118.184 118.184 120.793 -2.609 RESID 80 (N): HA 4.680 4.680 4.978 -0.298 RESID 80 (N): H 8.106 8.106 8.086 0.020 RESID 81 (S): HA 4.636 4.636 4.852 -0.216 RESID 83 (K): N 114.696 114.696 115.293 -0.597 RESID 83 (K): HA 4.223 4.223 4.621 -0.398 RESID 83 (K): H 7.361 7.361 7.668 -0.307 RESID 84 (W): N 122.459 122.459 121.965 0.494 RESID 84 (W): HA 4.003 4.003 4.715 -0.712 RESID 84 (W): H 8.020 8.020 8.550 -0.530 RESID 85 (T): N 113.482 113.482 119.246 -5.764 RESID 85 (T): HA 4.586 4.586 4.419 0.167 RESID 85 (T): H 8.833 8.833 7.963 0.870 RESID 86 (S): N 117.316 117.316 115.531 1.785 RESID 86 (S): HA 4.665 4.665 4.479 0.186 RESID 86 (S): H 7.724 7.724 7.621 0.103 RESID 87 (K): N 120.411 120.411 122.760 -2.349 RESID 87 (K): HA 4.139 4.139 4.287 -0.148 RESID 87 (K): H 8.312 8.312 8.736 -0.424 RESID 88 (V): N 117.674 117.674 111.988 5.686 RESID 88 (V): HA 4.651 4.651 4.441 0.210 RESID 88 (V): H 7.425 7.425 7.425 -0.000 RESID 89 (V): N 131.493 131.493 125.087 6.406 RESID 89 (V): HA 4.141 4.141 4.497 -0.356 RESID 89 (V): H 8.574 8.574 8.837 -0.263 RESID 90 (T): N 118.245 118.245 119.628 -1.383 RESID 90 (T): HA 5.627 5.627 5.519 0.108 RESID 90 (T): H 9.021 9.021 8.377 0.644 RESID 91 (Y): N 118.267 118.267 121.916 -3.649 RESID 91 (Y): HA 5.674 5.674 5.628 0.046 RESID 91 (Y): H 8.555 8.555 8.658 -0.103 RESID 92 (R): N 120.260 120.260 125.751 -5.491 RESID 92 (R): HA 4.646 4.646 4.866 -0.220 RESID 92 (R): H 8.513 8.513 9.136 -0.623 RESID 93 (I): N 128.361 128.361 126.849 1.512 RESID 93 (I): HA 4.619 4.619 4.654 -0.035 RESID 93 (I): H 8.878 8.878 8.933 -0.055 RESID 94 (V): N 126.374 126.374 124.379 1.995 RESID 94 (V): HA 4.000 4.000 4.494 -0.494 RESID 94 (V): H 9.492 9.492 8.811 0.681 RESID 95 (S): N 113.303 113.303 115.687 -2.384 RESID 95 (S): HA 4.705 4.705 4.861 -0.156 RESID 95 (S): H 7.431 7.431 7.650 -0.219 RESID 96 (Y): N 117.054 117.054 119.925 -2.871 RESID 96 (Y): H 8.255 8.255 8.495 -0.240 RESID 98 (R): N 128.445 128.445 128.034 0.411 RESID 98 (R): HA 4.338 4.338 4.245 0.093 RESID 98 (R): H 8.964 8.964 8.917 0.047 RESID 99 (D): N 120.412 120.412 117.219 3.193 RESID 99 (D): HA 4.335 4.335 4.671 -0.336 RESID 99 (D): H 8.695 8.695 8.137 0.558 RESID 100 (L): N 116.851 116.851 121.646 -4.795 RESID 100 (L): HA 4.933 4.933 4.711 0.222 RESID 100 (L): H 6.902 6.902 7.398 -0.496 RESID 102 (H): HA 4.167 4.167 4.028 0.139 RESID 103 (I): N 115.469 115.469 114.160 1.309 RESID 103 (I): HA 4.173 4.173 3.766 0.407 RESID 103 (I): H 8.296 8.296 7.978 0.318 RESID 104 (T): N 119.413 119.413 114.887 4.526 RESID 104 (T): HA 4.019 4.019 4.096 -0.077 RESID 104 (T): H 6.915 6.915 8.018 -1.103 RESID 105 (V): N 123.232 123.232 122.074 1.158 RESID 105 (V): HA 3.414 3.414 3.497 -0.083 RESID 105 (V): H 7.379 7.379 7.455 -0.076 RESID 106 (D): N 120.160 120.160 119.430 0.730 RESID 106 (D): H 8.615 8.615 7.853 0.762 RESID 107 (R): N 121.041 121.041 119.733 1.308 RESID 107 (R): HA 4.090 4.090 4.098 -0.008 RESID 107 (R): H 8.372 8.372 7.458 0.914 RESID 108 (L): N 121.644 121.644 119.922 1.722 RESID 108 (L): HA 4.253 4.253 4.095 0.158 RESID 108 (L): H 8.768 8.768 8.054 0.714 RESID 109 (V): N 120.347 120.347 120.373 -0.026 RESID 109 (V): HA 3.371 3.371 3.234 0.137 RESID 109 (V): H 8.762 8.762 8.672 0.090 RESID 110 (S): N 112.949 112.949 114.930 -1.981 RESID 110 (S): HA 4.270 4.270 3.573 0.697 RESID 110 (S): H 7.605 7.605 7.646 -0.041 RESID 111 (K): N 122.434 122.434 121.119 1.315 RESID 111 (K): HA 4.042 4.042 3.876 0.166 RESID 111 (K): H 8.146 8.146 7.713 0.433 RESID 112 (A): N 124.099 124.099 122.313 1.786 RESID 112 (A): HA 4.077 4.077 3.551 0.526 RESID 112 (A): H 8.270 8.270 7.074 1.196 RESID 113 (L): N 116.251 116.251 117.523 -1.272 RESID 113 (L): HA 3.722 3.722 3.538 0.184 RESID 113 (L): H 8.019 8.019 7.687 0.332 RESID 114 (N): N 116.659 116.659 117.570 -0.911 RESID 114 (N): HA 4.529 4.529 4.736 -0.207 RESID 114 (N): H 8.197 8.197 8.185 0.012 RESID 115 (M): N 122.118 122.118 119.465 2.653 RESID 115 (M): HA 4.013 4.013 4.253 -0.240 RESID 115 (M): H 7.918 7.918 7.699 0.219 RESID 116 (W): N 117.117 117.117 118.097 -0.980 RESID 116 (W): HA 4.510 4.510 4.319 0.191 RESID 116 (W): H 6.773 6.773 7.970 -1.197 RESID 117 (G): N 104.656 104.656 103.068 1.588 RESID 117 (G): H 9.305 9.305 8.197 1.108 RESID 118 (K): N 118.567 118.567 119.151 -0.584 RESID 118 (K): HA 4.177 4.177 4.389 -0.212 RESID 118 (K): H 7.947 7.947 7.299 0.648 RESID 119 (E): N 113.899 113.899 117.479 -3.580 RESID 119 (E): HA 4.808 4.808 4.517 0.291 RESID 119 (E): H 7.773 7.773 7.669 0.104 RESID 120 (I): N 111.215 111.215 121.659 -10.444 RESID 120 (I): HA 5.321 5.321 4.760 0.561 RESID 120 (I): H 7.528 7.528 8.243 -0.715 RESID 121 (P): HA 4.621 4.621 4.575 0.046 RESID 122 (L): N 121.481 121.481 119.428 2.053 RESID 122 (L): HA 4.292 4.292 4.588 -0.296 RESID 122 (L): H 6.815 6.815 7.582 -0.767 RESID 123 (H): N 120.769 120.769 120.099 0.670 RESID 123 (H): HA 4.592 4.592 4.729 -0.137 RESID 123 (H): H 7.709 7.709 8.411 -0.702 RESID 124 (F): N 120.530 120.530 120.864 -0.334 RESID 124 (F): HA 5.812 5.812 5.013 0.799 RESID 124 (F): H 8.306 8.306 7.688 0.618 RESID 125 (R): N 123.891 123.891 123.654 0.237 RESID 125 (R): HA 4.653 4.653 4.680 -0.027 RESID 125 (R): H 8.408 8.408 8.899 -0.491 RESID 126 (K): N 130.178 130.178 125.768 4.410 RESID 126 (K): HA 3.361 3.361 3.846 -0.485 RESID 126 (K): H 8.468 8.468 8.606 -0.138 RESID 127 (V): N 125.180 125.180 127.551 -2.371 RESID 127 (V): HA 4.508 4.508 4.397 0.111 RESID 127 (V): H 8.679 8.679 8.230 0.449 RESID 128 (V): N 117.584 117.584 118.769 -1.185 RESID 128 (V): HA 4.286 4.286 4.442 -0.156 RESID 128 (V): H 8.469 8.469 8.391 0.078 RESID 129 (W): N 119.805 119.805 121.552 -1.747 RESID 129 (W): HA 4.686 4.686 4.680 0.006 RESID 129 (W): H 7.447 7.447 7.694 -0.247 RESID 130 (G): N 109.844 109.844 115.506 -5.662 RESID 130 (G): H 8.072 8.072 8.153 -0.081 RESID 131 (T): N 116.125 116.125 113.867 2.258 RESID 131 (T): HA 4.123 4.123 4.405 -0.282 RESID 131 (T): H 8.196 8.196 8.239 -0.043 RESID 132 (A): N 129.613 129.613 130.341 -0.728 RESID 132 (A): HA 4.511 4.511 4.476 0.035 RESID 132 (A): H 7.919 7.919 8.354 -0.435 RESID 133 (D): N 123.004 123.004 121.433 1.571 RESID 133 (D): HA 4.442 4.442 4.656 -0.214 RESID 133 (D): H 8.248 8.248 8.543 -0.295 RESID 134 (I): N 125.478 125.478 122.614 2.864 RESID 134 (I): HA 4.093 4.093 4.214 -0.121 RESID 134 (I): H 8.804 8.804 8.511 0.293 RESID 135 (M): N 127.471 127.471 127.915 -0.444 RESID 135 (M): HA 5.194 5.194 5.292 -0.098 RESID 135 (M): H 7.437 7.437 8.114 -0.677 RESID 136 (I): N 125.040 125.040 123.846 1.194 RESID 136 (I): HA 5.577 5.577 4.788 0.789 RESID 136 (I): H 9.085 9.085 8.330 0.755 RESID 137 (G): N 112.059 112.059 113.333 -1.274 RESID 137 (G): H 8.568 8.568 8.109 0.459 RESID 138 (F): N 119.447 119.447 120.540 -1.093 RESID 138 (F): HA 5.454 5.454 5.694 -0.240 RESID 138 (F): H 7.861 7.861 8.156 -0.295 RESID 139 (A): N 123.657 123.657 125.318 -1.661 RESID 139 (A): HA 4.735 4.735 4.674 0.061 RESID 139 (A): H 8.939 8.939 8.674 0.265 RESID 140 (R): N 118.688 118.688 120.099 -1.411 RESID 140 (R): HA 5.074 5.074 4.625 0.449 RESID 140 (R): H 8.563 8.563 8.555 0.008 RESID 141 (G): N 108.964 108.964 106.156 2.808 RESID 141 (G): H 9.018 9.018 8.297 0.721 RESID 143 (H): N 120.218 120.218 112.657 7.561 RESID 143 (H): H 8.998 8.998 7.562 1.436 RESID 145 (D): N 117.684 117.684 119.258 -1.574 RESID 145 (D): HA 4.700 4.700 4.457 0.243 RESID 145 (D): H 7.088 7.088 8.668 -1.580 RESID 146 (S): HA 4.140 4.140 4.552 -0.412 RESID 146 (S): H 8.220 8.220 7.304 0.916 RESID 147 (Y): N 120.867 120.867 123.146 -2.279 RESID 147 (Y): HA 4.788 4.788 4.221 0.567 RESID 147 (Y): H 7.459 7.459 8.894 -1.435 RESID 149 (F): N 120.630 120.630 118.821 1.809 RESID 149 (F): H 8.018 8.018 8.674 -0.656 RESID 150 (D): N 115.626 115.626 114.026 1.600 RESID 150 (D): HA 4.843 4.843 4.476 0.367 RESID 150 (D): H 7.543 7.543 7.788 -0.245 RESID 151 (G): N 110.700 110.700 107.732 2.968 RESID 151 (G): H 9.074 9.074 8.467 0.607 RESID 152 (P): HA 4.026 4.026 4.645 -0.619 RESID 153 (G): N 118.786 118.786 116.021 2.765 RESID 153 (G): H 11.385 11.385 8.026 3.359 RESID 154 (N): N 120.613 120.613 124.593 -3.980 RESID 154 (N): HA 4.198 4.198 4.284 -0.086 RESID 154 (N): H 9.225 9.225 8.574 0.651 RESID 155 (T): N 118.700 118.700 115.933 2.767 RESID 155 (T): HA 5.542 5.542 4.097 1.445 RESID 155 (T): H 9.519 9.519 8.694 0.825 RESID 156 (L): N 122.765 122.765 124.747 -1.982 RESID 156 (L): HA 4.942 4.942 4.650 0.292 RESID 156 (L): H 8.500 8.500 8.768 -0.268 RESID 157 (A): N 115.545 115.545 117.302 -1.757 RESID 157 (A): HA 5.007 5.007 4.849 0.158 RESID 157 (A): H 7.545 7.545 7.585 -0.040 RESID 158 (H): N 111.868 111.868 115.400 -3.532 RESID 158 (H): HA 4.617 4.617 4.934 -0.317 RESID 158 (H): H 8.774 8.774 8.716 0.058 RESID 159 (A): N 118.565 118.565 122.621 -4.056 RESID 159 (A): HA 4.657 4.657 4.555 0.102 RESID 159 (A): H 6.114 6.114 8.168 -2.054 RESID 160 (F): N 118.042 118.042 120.124 -2.082 RESID 160 (F): HA 4.481 4.481 4.453 0.028 RESID 160 (F): H 7.897 7.897 8.174 -0.277 RESID 161 (A): N 123.548 123.548 122.506 1.042 RESID 161 (A): HA 4.483 4.483 4.654 -0.171 RESID 161 (A): H 8.089 8.089 8.505 -0.416 RESID 162 (P): HA 2.871 2.871 4.535 -1.664 RESID 163 (G): N 107.255 107.255 110.007 -2.752 RESID 163 (G): H 5.992 5.992 7.666 -1.674 RESID 165 (G): H 9.149 9.149 8.049 1.100 RESID 166 (L): HA 4.153 4.153 4.196 -0.043 RESID 167 (G): N 103.338 103.338 104.088 -0.750 RESID 167 (G): H 7.774 7.774 7.273 0.501 RESID 168 (G): N 121.031 121.031 111.089 9.942 RESID 168 (G): H 7.685 7.685 7.928 -0.243 RESID 169 (D): N 123.703 123.703 121.594 2.109 RESID 169 (D): H 8.578 8.578 7.692 0.886 RESID 170 (A): N 119.569 119.569 123.124 -3.555 RESID 170 (A): HA 4.704 4.704 4.894 -0.190 RESID 170 (A): H 8.371 8.371 8.031 0.340 RESID 171 (H): N 120.286 120.286 120.714 -0.428 RESID 171 (H): HA 5.730 5.730 5.161 0.569 RESID 171 (H): H 8.513 8.513 8.474 0.039 RESID 172 (F): N 120.919 120.919 125.217 -4.298 RESID 172 (F): H 8.457 8.457 8.661 -0.204 RESID 173 (D): N 123.993 123.993 124.068 -0.075 RESID 173 (D): HA 3.896 3.896 4.949 -1.053 RESID 173 (D): H 7.915 7.915 8.827 -0.912 RESID 174 (E): N 132.684 132.684 126.430 6.254 RESID 174 (E): H 9.461 9.461 8.454 1.007 RESID 175 (D): N 117.313 117.313 116.817 0.496 RESID 175 (D): HA 4.797 4.797 4.683 0.114 RESID 175 (D): H 8.756 8.756 8.287 0.469 RESID 176 (E): N 116.511 116.511 119.764 -3.253 RESID 176 (E): H 7.154 7.154 7.704 -0.550 RESID 177 (R): N 121.920 121.920 124.942 -3.022 RESID 177 (R): HA 4.625 4.625 4.376 0.249 RESID 177 (R): H 7.555 7.555 8.481 -0.926 RESID 178 (W): N 129.182 129.182 127.802 1.380 RESID 178 (W): HA 5.113 5.113 5.246 -0.133 RESID 178 (W): H 8.788 8.788 8.299 0.489 RESID 179 (T): N 112.874 112.874 115.843 -2.969 RESID 179 (T): HA 5.015 5.015 4.686 0.329 RESID 179 (T): H 8.946 8.946 8.863 0.083 RESID 180 (D): N 121.969 121.969 124.318 -2.349 RESID 180 (D): HA 4.422 4.422 4.823 -0.401 RESID 180 (D): H 8.478 8.478 8.593 -0.115 RESID 181 (G): N 110.059 110.059 108.154 1.905 RESID 181 (G): H 8.572 8.572 8.555 0.017 RESID 182 (S): N 115.564 115.564 116.629 -1.065 RESID 182 (S): HA 4.599 4.599 4.367 0.232 RESID 182 (S): H 8.173 8.173 8.227 -0.054 RESID 183 (S): N 117.066 117.066 112.729 4.337 RESID 183 (S): H 7.819 7.819 8.597 -0.778 RESID 184 (L): N 121.954 121.954 120.022 1.932 RESID 184 (L): HA 4.362 4.362 4.466 -0.104 RESID 184 (L): H 8.104 8.104 8.258 -0.154 RESID 185 (G): N 108.989 108.989 107.069 1.920 RESID 185 (G): H 7.954 7.954 7.450 0.504 RESID 186 (I): N 123.084 123.084 120.658 2.426 RESID 186 (I): HA 3.779 3.779 4.440 -0.661 RESID 186 (I): H 8.878 8.878 8.500 0.378 RESID 187 (N): N 126.999 126.999 124.721 2.278 RESID 187 (N): HA 4.396 4.396 4.877 -0.481 RESID 187 (N): H 8.575 8.575 7.513 1.062 RESID 188 (F): N 129.819 129.819 127.207 2.612 RESID 188 (F): HA 4.591 4.591 4.659 -0.068 RESID 188 (F): H 9.365 9.365 8.208 1.157 RESID 189 (L): N 119.292 119.292 122.161 -2.869 RESID 189 (L): HA 3.833 3.833 3.601 0.232 RESID 189 (L): H 8.551 8.551 8.135 0.416 RESID 191 (A): N 120.347 120.347 120.202 0.145 RESID 191 (A): HA 4.297 4.297 4.650 -0.353 RESID 191 (A): H 7.973 7.973 8.161 -0.188 RESID 192 (A): N 121.365 121.365 121.160 0.205 RESID 192 (A): HA 4.017 4.017 3.853 0.164 RESID 192 (A): H 9.258 9.258 8.259 0.999 RESID 193 (T): N 117.027 117.027 111.114 5.913 RESID 193 (T): HA 3.825 3.825 3.278 0.547 RESID 193 (T): H 8.209 8.209 7.300 0.909 RESID 194 (H): N 120.231 120.231 122.406 -2.175 RESID 194 (H): HA 4.233 4.233 4.108 0.125 RESID 194 (H): H 7.805 7.805 7.530 0.275 RESID 195 (A): N 121.346 121.346 119.209 2.137 RESID 195 (A): HA 4.180 4.180 4.044 0.136 RESID 195 (A): H 8.693 8.693 7.605 1.088 RESID 196 (L): N 114.951 114.951 116.099 -1.148 RESID 196 (L): HA 4.158 4.158 4.407 -0.249 RESID 196 (L): H 8.714 8.714 7.511 1.203 RESID 197 (G): N 107.954 107.954 107.623 0.331 RESID 197 (G): H 7.540 7.540 7.855 -0.315 RESID 198 (H): N 121.996 121.996 118.710 3.286 RESID 198 (H): HA 4.809 4.809 4.509 0.300 RESID 198 (H): H 7.205 7.205 7.187 0.018 RESID 199 (S): N 118.570 118.570 114.293 4.277 RESID 199 (S): HA 4.448 4.448 4.349 0.099 RESID 199 (S): H 7.886 7.886 8.067 -0.181 RESID 200 (L): N 114.779 114.779 118.527 -3.748 RESID 200 (L): H 7.106 7.106 7.773 -0.667 RESID 201 (G): N 108.350 108.350 105.430 2.920 RESID 201 (G): H 8.213 8.213 7.710 0.503 RESID 202 (M): N 119.623 119.623 119.295 0.328 RESID 202 (M): HA 4.484 4.484 4.563 -0.079 RESID 202 (M): H 8.189 8.189 8.043 0.146 RESID 203 (G): N 109.770 109.770 109.490 0.280 RESID 203 (G): H 8.413 8.413 8.486 -0.073 RESID 204 (H): N 115.793 115.793 118.570 -2.777 RESID 204 (H): HA 5.374 5.374 4.777 0.597 RESID 204 (H): H 8.383 8.383 8.470 -0.087 RESID 205 (S): N 115.497 115.497 115.130 0.367 RESID 205 (S): HA 4.721 4.721 4.585 0.136 RESID 205 (S): H 7.223 7.223 8.160 -0.937 RESID 206 (S): N 119.268 119.268 118.882 0.386 RESID 206 (S): HA 3.721 3.721 4.250 -0.529 RESID 206 (S): H 8.290 8.290 8.542 -0.252 RESID 207 (D): N 126.656 126.656 124.006 2.650 RESID 207 (D): H 8.541 8.541 7.733 0.808 RESID 209 (N): N 115.911 115.911 115.735 0.176 RESID 209 (N): HA 4.616 4.616 4.644 -0.028 RESID 209 (N): H 8.374 8.374 8.611 -0.237 RESID 210 (A): N 124.929 124.929 122.149 2.780 RESID 210 (A): HA 4.154 4.154 4.457 -0.303 RESID 210 (A): H 8.182 8.182 7.277 0.905 RESID 211 (V): N 130.383 130.383 122.546 7.837 RESID 211 (V): HA 4.250 4.250 3.928 0.322 RESID 211 (V): H 11.554 11.554 9.329 2.225 RESID 212 (M): N 113.319 113.319 118.065 -4.746 RESID 212 (M): H 7.741 7.741 8.235 -0.494 RESID 213 (Y): N 130.006 130.006 122.489 7.517 RESID 213 (Y): H 7.899 7.899 7.668 0.231 RESID 215 (T): N 104.747 104.747 110.155 -5.408 RESID 215 (T): HA 4.404 4.404 4.413 -0.009 RESID 215 (T): H 6.402 6.402 7.429 -1.027 RESID 216 (Y): N 124.699 124.699 126.047 -1.348 RESID 216 (Y): H 8.341 8.341 8.695 -0.354 RESID 217 (G): N 116.288 116.288 113.629 2.659 RESID 217 (G): H 7.685 7.685 7.427 0.258 RESID 218 (N): N 119.920 119.920 116.730 3.190 RESID 218 (N): HA 4.620 4.620 4.476 0.144 RESID 218 (N): H 8.221 8.221 8.256 -0.035 RESID 219 (G): N 109.601 109.601 106.099 3.502 RESID 219 (G): H 8.072 8.072 7.548 0.524 RESID 220 (D): N 123.006 123.006 122.268 0.738 RESID 220 (D): H 8.280 8.280 8.196 0.084 RESID 222 (Q): N 116.642 116.642 122.625 -5.983 RESID 222 (Q): H 8.215 8.215 8.759 -0.544 RESID 223 (N): N 118.361 118.361 115.966 2.395 RESID 223 (N): H 7.970 7.970 8.112 -0.142 RESID 225 (K): N 122.215 122.215 126.505 -4.290 RESID 225 (K): HA 4.416 4.416 4.647 -0.231 RESID 225 (K): H 7.656 7.656 7.910 -0.254 RESID 226 (L): N 119.165 119.165 124.303 -5.138 RESID 226 (L): HA 4.088 4.088 4.494 -0.406 RESID 226 (L): H 7.984 7.984 8.569 -0.585 RESID 227 (S): N 120.520 120.520 117.021 3.499 RESID 227 (S): HA 4.676 4.676 4.607 0.069 RESID 227 (S): H 9.646 9.646 9.139 0.507 RESID 228 (Q): HA 4.674 4.674 4.002 0.672 RESID 229 (D): HA 4.374 4.374 4.275 0.099 RESID 229 (D): H 8.113 8.113 8.617 -0.504 RESID 230 (D): N 119.878 119.878 118.492 1.386 RESID 230 (D): HA 4.338 4.338 4.445 -0.107 RESID 230 (D): H 7.397 7.397 7.640 -0.243 RESID 231 (I): N 120.389 120.389 121.386 -0.997 RESID 231 (I): HA 3.655 3.655 3.512 0.143 RESID 231 (I): H 8.100 8.100 7.791 0.309 RESID 232 (K): N 119.084 119.084 118.729 0.355 RESID 232 (K): HA 4.095 4.095 3.951 0.144 RESID 232 (K): H 8.581 8.581 8.365 0.216 RESID 233 (G): N 106.424 106.424 106.271 0.153 RESID 233 (G): H 8.061 8.061 7.199 0.862 RESID 234 (I): N 125.166 125.166 120.038 5.128 RESID 234 (I): H 8.517 8.517 7.438 1.079 RESID 235 (Q): N 122.969 122.969 120.540 2.429 RESID 235 (Q): HA 4.381 4.381 4.219 0.162 RESID 235 (Q): H 8.291 8.291 7.934 0.357 RESID 236 (K): N 123.770 123.770 119.563 4.207 RESID 236 (K): H 8.035 8.035 8.028 0.007 RESID 237 (L): N 116.854 116.854 118.314 -1.460 RESID 237 (L): HA 3.959 3.959 4.178 -0.219 RESID 237 (L): H 6.886 6.886 7.780 -0.894 RESID 238 (Y): N 112.132 112.132 118.838 -6.706 RESID 238 (Y): HA 4.626 4.626 4.515 0.111 RESID 238 (Y): H 7.459 7.459 7.558 -0.099 RESID 239 (G): N 110.898 110.898 107.132 3.766 RESID 239 (G): H 8.442 8.442 7.361 1.081 RESID 240 (K): N 114.400 114.400 121.305 -6.905 RESID 240 (K): HA 4.804 4.804 4.515 0.289 RESID 240 (K): H 7.865 7.865 8.478 -0.613 RESID 241 (R): N 123.851 123.851 123.171 0.680 RESID 241 (R): H 7.760 7.760 8.568 -0.808 RESID 242 (S): N 135.647 135.647 117.373 18.274 RESID 242 (S): H 9.158 9.158 8.501 0.657 N HA C CA CB H RESID 4 (A): 4.384 ----- ----- ----- ----- -0.099 RESID 5 (G): 2.583 ----- ----- ----- ----- 0.736 RESID 6 (G): 0.821 ----- ----- ----- ----- 0.751 RESID 7 (M): 0.057 ----- ----- ----- ----- 0.675 RESID 8 (S): -2.107 -0.163 ----- ----- ----- 0.260 RESID 9 (E): -6.223 0.129 ----- ----- ----- -0.167 RESID 10 (L): 1.134 ----- ----- ----- ----- 0.345 RESID 11 (Q): 1.527 -0.060 ----- ----- ----- -0.393 RESID 12 (W): -2.311 ----- ----- ----- ----- 0.384 RESID 13 (E): 2.955 ----- ----- ----- ----- 0.656 RESID 14 (Q): 1.670 0.515 ----- ----- ----- 0.542 RESID 15 (A): 1.359 0.427 ----- ----- ----- 0.603 RESID 16 (Q): 0.004 -0.102 ----- ----- ----- 0.362 RESID 17 (D): 0.177 0.134 ----- ----- ----- 0.261 RESID 18 (Y): 3.889 ----- ----- ----- ----- 0.417 RESID 19 (L): -3.448 -0.094 ----- ----- ----- 0.819 RESID 20 (K): 6.673 0.211 ----- ----- ----- 1.035 RESID 21 (R): 1.663 -0.523 ----- ----- ----- 0.210 RESID 22 (F): -6.985 ----- ----- ----- ----- 0.212 RESID 23 (Y): 0.987 ----- ----- ----- ----- -0.578 RESID 24 (L): 0.702 -0.364 ----- ----- ----- -0.697 RESID 25 (Y): -4.383 -0.061 ----- ----- ----- -0.679 RESID 26 (D): 4.123 -0.117 ----- ----- ----- 0.542 RESID 28 (E): 1.317 -0.017 ----- ----- ----- 0.393 RESID 29 (T): 0.634 0.075 ----- ----- ----- -0.175 RESID 30 (K): 1.446 -0.052 ----- ----- ----- 1.039 RESID 32 (A): 0.041 -0.060 ----- ----- ----- -0.341 RESID 33 (N): 0.783 0.018 ----- ----- ----- 0.190 RESID 34 (S): -0.035 0.221 ----- ----- ----- 0.023 RESID 35 (L): 2.013 -0.690 ----- ----- ----- -0.548 RESID 36 (E): -0.575 -0.370 ----- ----- ----- 0.391 RESID 37 (A): -1.215 -0.126 ----- ----- ----- -0.050 RESID 38 (K): -0.076 0.261 ----- ----- ----- 0.721 RESID 39 (L): 2.658 -0.068 ----- ----- ----- 0.536 RESID 40 (K): -0.871 0.577 ----- ----- ----- -0.327 RESID 41 (E): 2.870 -0.098 ----- ----- ----- -0.005 RESID 42 (M): 3.772 -0.513 ----- ----- ----- -0.059 RESID 43 (Q): 1.636 -0.343 ----- ----- ----- 0.784 RESID 44 (K): -0.248 -0.218 ----- ----- ----- 0.667 RESID 45 (F): 2.874 -0.358 ----- ----- ----- 0.507 RESID 46 (F): -1.866 0.014 ----- ----- ----- 0.448 RESID 47 (G): 4.877 ----- ----- ----- ----- 0.513 RESID 48 (L): -0.344 ----- ----- ----- ----- 1.225 RESID 49 (P): ----- -0.125 ----- ----- ----- ----- RESID 50 (I): 5.879 ----- ----- ----- ----- 0.833 RESID 51 (T): 0.125 ----- ----- ----- ----- -0.245 RESID 52 (G): 0.613 ----- ----- ----- ----- -0.039 RESID 53 (M): -3.181 -0.627 ----- ----- ----- 0.166 RESID 54 (L): -4.456 -1.000 ----- ----- ----- -0.629 RESID 55 (N): -2.982 -0.040 ----- ----- ----- -2.014 RESID 56 (S): 4.509 -0.033 ----- ----- ----- 0.360 RESID 57 (R): 1.982 0.072 ----- ----- ----- -0.776 RESID 58 (V): 0.486 -0.012 ----- ----- ----- -0.293 RESID 59 (I): 3.252 -0.639 ----- ----- ----- -0.510 RESID 60 (E): -2.984 ----- ----- ----- ----- 0.293 RESID 61 (I): 2.265 -0.378 ----- ----- ----- -0.196 RESID 62 (M): 5.101 -0.767 ----- ----- ----- 0.282 RESID 63 (Q): -0.721 -0.012 ----- ----- ----- 0.061 RESID 64 (K): 1.633 0.090 ----- ----- ----- 0.206 RESID 66 (R): -9.862 -0.205 ----- ----- ----- 0.475 RESID 67 (C): 1.314 -0.215 ----- ----- ----- -0.960 RESID 68 (G): -1.486 ----- ----- ----- ----- 0.428 RESID 69 (V): 9.826 -0.879 ----- ----- ----- 1.737 RESID 71 (D): -3.536 0.346 ----- ----- ----- -0.749 RESID 72 (V): 0.363 0.567 ----- ----- ----- -1.030 RESID 73 (A): 0.488 0.109 ----- ----- ----- 2.067 RESID 74 (E): -3.827 -0.108 ----- ----- ----- 0.228 RESID 75 (Y): 1.376 -0.552 ----- ----- ----- 0.216 RESID 76 (S): -2.705 ----- ----- ----- ----- -1.152 RESID 77 (L): 3.917 0.061 ----- ----- ----- -0.549 RESID 78 (F): -4.778 0.652 ----- ----- ----- 0.549 RESID 79 (P): ----- 0.106 ----- ----- ----- ----- RESID 80 (N): -2.609 -0.298 ----- ----- ----- 0.020 RESID 81 (S): ----- -0.216 ----- ----- ----- ----- RESID 83 (K): -0.597 -0.398 ----- ----- ----- -0.307 RESID 84 (W): 0.494 -0.712 ----- ----- ----- -0.530 RESID 85 (T): -5.764 0.167 ----- ----- ----- 0.870 RESID 86 (S): 1.785 0.186 ----- ----- ----- 0.103 RESID 87 (K): -2.349 -0.148 ----- ----- ----- -0.424 RESID 88 (V): 5.686 0.210 ----- ----- ----- -0.000 RESID 89 (V): 6.406 -0.356 ----- ----- ----- -0.263 RESID 90 (T): -1.383 0.108 ----- ----- ----- 0.644 RESID 91 (Y): -3.649 0.046 ----- ----- ----- -0.103 RESID 92 (R): -5.491 -0.220 ----- ----- ----- -0.623 RESID 93 (I): 1.512 -0.035 ----- ----- ----- -0.055 RESID 94 (V): 1.995 -0.494 ----- ----- ----- 0.681 RESID 95 (S): -2.384 -0.156 ----- ----- ----- -0.219 RESID 96 (Y): -2.871 ----- ----- ----- ----- -0.240 RESID 98 (R): 0.411 0.093 ----- ----- ----- 0.047 RESID 99 (D): 3.193 -0.336 ----- ----- ----- 0.558 RESID 100 (L): -4.795 0.222 ----- ----- ----- -0.496 RESID 102 (H): ----- 0.139 ----- ----- ----- ----- RESID 103 (I): 1.309 0.407 ----- ----- ----- 0.318 RESID 104 (T): 4.526 -0.077 ----- ----- ----- -1.103 RESID 105 (V): 1.158 -0.083 ----- ----- ----- -0.076 RESID 106 (D): 0.730 ----- ----- ----- ----- 0.762 RESID 107 (R): 1.308 -0.008 ----- ----- ----- 0.914 RESID 108 (L): 1.722 0.158 ----- ----- ----- 0.714 RESID 109 (V): -0.026 0.137 ----- ----- ----- 0.090 RESID 110 (S): -1.981 0.697 ----- ----- ----- -0.041 RESID 111 (K): 1.315 0.166 ----- ----- ----- 0.433 RESID 112 (A): 1.786 0.526 ----- ----- ----- 1.196 RESID 113 (L): -1.272 0.184 ----- ----- ----- 0.332 RESID 114 (N): -0.911 -0.207 ----- ----- ----- 0.012 RESID 115 (M): 2.653 -0.240 ----- ----- ----- 0.219 RESID 116 (W): -0.980 0.191 ----- ----- ----- -1.197 RESID 117 (G): 1.588 ----- ----- ----- ----- 1.108 RESID 118 (K): -0.584 -0.212 ----- ----- ----- 0.648 RESID 119 (E): -3.580 0.291 ----- ----- ----- 0.104 RESID 120 (I): -10.444 0.561 ----- ----- ----- -0.715 RESID 121 (P): ----- 0.046 ----- ----- ----- ----- RESID 122 (L): 2.053 -0.296 ----- ----- ----- -0.767 RESID 123 (H): 0.670 -0.137 ----- ----- ----- -0.702 RESID 124 (F): -0.334 0.799 ----- ----- ----- 0.618 RESID 125 (R): 0.237 -0.027 ----- ----- ----- -0.491 RESID 126 (K): 4.410 -0.485 ----- ----- ----- -0.138 RESID 127 (V): -2.371 0.111 ----- ----- ----- 0.449 RESID 128 (V): -1.185 -0.156 ----- ----- ----- 0.078 RESID 129 (W): -1.747 0.006 ----- ----- ----- -0.247 RESID 130 (G): -5.662 ----- ----- ----- ----- -0.081 RESID 131 (T): 2.258 -0.282 ----- ----- ----- -0.043 RESID 132 (A): -0.728 0.035 ----- ----- ----- -0.435 RESID 133 (D): 1.571 -0.214 ----- ----- ----- -0.295 RESID 134 (I): 2.864 -0.121 ----- ----- ----- 0.293 RESID 135 (M): -0.444 -0.098 ----- ----- ----- -0.677 RESID 136 (I): 1.194 0.789 ----- ----- ----- 0.755 RESID 137 (G): -1.274 ----- ----- ----- ----- 0.459 RESID 138 (F): -1.093 -0.240 ----- ----- ----- -0.295 RESID 139 (A): -1.661 0.061 ----- ----- ----- 0.265 RESID 140 (R): -1.411 0.449 ----- ----- ----- 0.008 RESID 141 (G): 2.808 ----- ----- ----- ----- 0.721 RESID 143 (H): 7.561 ----- ----- ----- ----- 1.436 RESID 145 (D): -1.574 0.243 ----- ----- ----- -1.580 RESID 146 (S): ----- -0.412 ----- ----- ----- 0.916 RESID 147 (Y): -2.279 0.567 ----- ----- ----- -1.435 RESID 149 (F): 1.809 ----- ----- ----- ----- -0.656 RESID 150 (D): 1.600 0.367 ----- ----- ----- -0.245 RESID 151 (G): 2.968 ----- ----- ----- ----- 0.607 RESID 152 (P): ----- -0.619 ----- ----- ----- ----- RESID 153 (G): 2.765 ----- ----- ----- ----- 3.359 RESID 154 (N): -3.980 -0.086 ----- ----- ----- 0.651 RESID 155 (T): 2.767 1.445 ----- ----- ----- 0.825 RESID 156 (L): -1.982 0.292 ----- ----- ----- -0.268 RESID 157 (A): -1.757 0.158 ----- ----- ----- -0.040 RESID 158 (H): -3.532 -0.317 ----- ----- ----- 0.058 RESID 159 (A): -4.056 0.102 ----- ----- ----- -2.054 RESID 160 (F): -2.082 0.028 ----- ----- ----- -0.277 RESID 161 (A): 1.042 -0.171 ----- ----- ----- -0.416 RESID 162 (P): ----- -1.664 ----- ----- ----- ----- RESID 163 (G): -2.752 ----- ----- ----- ----- -1.674 RESID 165 (G): ----- ----- ----- ----- ----- 1.100 RESID 166 (L): ----- -0.043 ----- ----- ----- ----- RESID 167 (G): -0.750 ----- ----- ----- ----- 0.501 RESID 168 (G): 9.942 ----- ----- ----- ----- -0.243 RESID 169 (D): 2.109 ----- ----- ----- ----- 0.886 RESID 170 (A): -3.555 -0.190 ----- ----- ----- 0.340 RESID 171 (H): -0.428 0.569 ----- ----- ----- 0.039 RESID 172 (F): -4.298 ----- ----- ----- ----- -0.204 RESID 173 (D): -0.075 -1.053 ----- ----- ----- -0.912 RESID 174 (E): 6.254 ----- ----- ----- ----- 1.007 RESID 175 (D): 0.496 0.114 ----- ----- ----- 0.469 RESID 176 (E): -3.253 ----- ----- ----- ----- -0.550 RESID 177 (R): -3.022 0.249 ----- ----- ----- -0.926 RESID 178 (W): 1.380 -0.133 ----- ----- ----- 0.489 RESID 179 (T): -2.969 0.329 ----- ----- ----- 0.083 RESID 180 (D): -2.349 -0.401 ----- ----- ----- -0.115 RESID 181 (G): 1.905 ----- ----- ----- ----- 0.017 RESID 182 (S): -1.065 0.232 ----- ----- ----- -0.054 RESID 183 (S): 4.337 ----- ----- ----- ----- -0.778 RESID 184 (L): 1.932 -0.104 ----- ----- ----- -0.154 RESID 185 (G): 1.920 ----- ----- ----- ----- 0.504 RESID 186 (I): 2.426 -0.661 ----- ----- ----- 0.378 RESID 187 (N): 2.278 -0.481 ----- ----- ----- 1.062 RESID 188 (F): 2.612 -0.068 ----- ----- ----- 1.157 RESID 189 (L): -2.869 0.232 ----- ----- ----- 0.416 RESID 191 (A): 0.145 -0.353 ----- ----- ----- -0.188 RESID 192 (A): 0.205 0.164 ----- ----- ----- 0.999 RESID 193 (T): 5.913 0.547 ----- ----- ----- 0.909 RESID 194 (H): -2.175 0.125 ----- ----- ----- 0.275 RESID 195 (A): 2.137 0.136 ----- ----- ----- 1.088 RESID 196 (L): -1.148 -0.249 ----- ----- ----- 1.203 RESID 197 (G): 0.331 ----- ----- ----- ----- -0.315 RESID 198 (H): 3.286 0.300 ----- ----- ----- 0.018 RESID 199 (S): 4.277 0.099 ----- ----- ----- -0.181 RESID 200 (L): -3.748 ----- ----- ----- ----- -0.667 RESID 201 (G): 2.920 ----- ----- ----- ----- 0.503 RESID 202 (M): 0.328 -0.079 ----- ----- ----- 0.146 RESID 203 (G): 0.280 ----- ----- ----- ----- -0.073 RESID 204 (H): -2.777 0.597 ----- ----- ----- -0.087 RESID 205 (S): 0.367 0.136 ----- ----- ----- -0.937 RESID 206 (S): 0.386 -0.529 ----- ----- ----- -0.252 RESID 207 (D): 2.650 ----- ----- ----- ----- 0.808 RESID 209 (N): 0.176 -0.028 ----- ----- ----- -0.237 RESID 210 (A): 2.780 -0.303 ----- ----- ----- 0.905 RESID 211 (V): 7.837 0.322 ----- ----- ----- 2.225 RESID 212 (M): -4.746 ----- ----- ----- ----- -0.494 RESID 213 (Y): 7.517 ----- ----- ----- ----- 0.231 RESID 215 (T): -5.408 -0.009 ----- ----- ----- -1.027 RESID 216 (Y): -1.348 ----- ----- ----- ----- -0.354 RESID 217 (G): 2.659 ----- ----- ----- ----- 0.258 RESID 218 (N): 3.190 0.144 ----- ----- ----- -0.035 RESID 219 (G): 3.502 ----- ----- ----- ----- 0.524 RESID 220 (D): 0.738 ----- ----- ----- ----- 0.084 RESID 222 (Q): -5.983 ----- ----- ----- ----- -0.544 RESID 223 (N): 2.395 ----- ----- ----- ----- -0.142 RESID 225 (K): -4.290 -0.231 ----- ----- ----- -0.254 RESID 226 (L): -5.138 -0.406 ----- ----- ----- -0.585 RESID 227 (S): 3.499 0.069 ----- ----- ----- 0.507 RESID 228 (Q): ----- 0.672 ----- ----- ----- ----- RESID 229 (D): ----- 0.099 ----- ----- ----- -0.504 RESID 230 (D): 1.386 -0.107 ----- ----- ----- -0.243 RESID 231 (I): -0.997 0.143 ----- ----- ----- 0.309 RESID 232 (K): 0.355 0.144 ----- ----- ----- 0.216 RESID 233 (G): 0.153 ----- ----- ----- ----- 0.862 RESID 234 (I): 5.128 ----- ----- ----- ----- 1.079 RESID 235 (Q): 2.429 0.162 ----- ----- ----- 0.357 RESID 236 (K): 4.207 ----- ----- ----- ----- 0.007 RESID 237 (L): -1.460 -0.219 ----- ----- ----- -0.894 RESID 238 (Y): -6.706 0.111 ----- ----- ----- -0.099 RESID 239 (G): 3.766 ----- ----- ----- ----- 1.081 RESID 240 (K): -6.905 0.289 ----- ----- ----- -0.613 RESID 241 (R): 0.680 ----- ----- ----- ----- -0.808 RESID 242 (S): 18.274 ----- ----- ----- ----- 0.657 DATA CS_STAT_INFO N RMS: 3.501 ppm Count: 212 Average Difference: -0.339 +/- 3.493 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 205 Average Difference: 0.028 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.708 ppm Count: 215 Average Difference: -0.105 +/- 0.701 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 122.836 -1.146 RESID 3 (E): H 8.332 8.332 8.992 -0.660 RESID 4 (A): N 124.526 124.526 120.395 4.131 RESID 4 (A): H 8.111 8.111 8.376 -0.265 RESID 5 (G): N 108.229 108.229 104.028 4.201 RESID 5 (G): H 8.286 8.286 7.852 0.434 RESID 6 (G): N 108.867 108.867 108.990 -0.123 RESID 6 (G): H 8.239 8.239 7.647 0.592 RESID 7 (M): N 119.984 119.984 121.126 -1.142 RESID 7 (M): H 8.044 8.044 7.378 0.666 RESID 8 (S): N 118.771 118.771 120.454 -1.683 RESID 8 (S): HA 4.239 4.239 4.704 -0.465 RESID 8 (S): H 8.738 8.738 8.632 0.106 RESID 9 (E): N 122.551 122.551 127.437 -4.886 RESID 9 (E): HA 4.252 4.252 4.286 -0.034 RESID 9 (E): H 8.919 8.919 9.175 -0.256 RESID 10 (L): N 120.638 120.638 120.859 -0.221 RESID 10 (L): H 8.017 8.017 7.399 0.618 RESID 11 (Q): N 119.889 119.889 117.934 1.955 RESID 11 (Q): HA 4.134 4.134 4.147 -0.013 RESID 11 (Q): H 7.807 7.807 7.685 0.122 RESID 12 (W): N 120.951 120.951 122.049 -1.098 RESID 12 (W): H 8.202 8.202 7.917 0.285 RESID 13 (E): N 121.870 121.870 117.363 4.507 RESID 13 (E): H 8.436 8.436 7.932 0.504 RESID 14 (Q): N 120.646 120.646 117.214 3.432 RESID 14 (Q): HA 4.169 4.169 3.924 0.245 RESID 14 (Q): H 8.159 8.159 7.234 0.925 RESID 15 (A): N 123.216 123.216 123.744 -0.528 RESID 15 (A): HA 4.338 4.338 3.916 0.422 RESID 15 (A): H 8.355 8.355 8.334 0.021 RESID 16 (Q): N 117.766 117.766 115.535 2.231 RESID 16 (Q): HA 3.705 3.705 3.827 -0.122 RESID 16 (Q): H 8.440 8.440 8.047 0.393 RESID 17 (D): N 120.090 120.090 120.489 -0.399 RESID 17 (D): HA 4.463 4.463 4.392 0.071 RESID 17 (D): H 7.899 7.899 7.244 0.655 RESID 18 (Y): N 122.296 122.296 119.298 2.998 RESID 18 (Y): H 8.264 8.264 8.425 -0.161 RESID 19 (L): N 117.675 117.675 120.951 -3.276 RESID 19 (L): HA 4.125 4.125 4.077 0.048 RESID 19 (L): H 8.687 8.687 8.437 0.250 RESID 20 (K): N 124.620 124.620 116.660 7.960 RESID 20 (K): HA 4.143 4.143 4.077 0.066 RESID 20 (K): H 8.790 8.790 7.921 0.869 RESID 21 (R): N 117.608 117.608 116.934 0.674 RESID 21 (R): HA 3.697 3.697 4.271 -0.574 RESID 21 (R): H 7.835 7.835 7.576 0.259 RESID 22 (F): N 112.136 112.136 119.110 -6.974 RESID 22 (F): H 8.003 8.003 7.649 0.354 RESID 23 (Y): N 116.244 116.244 115.478 0.766 RESID 23 (Y): H 7.678 7.678 8.140 -0.462 RESID 24 (L): N 115.582 115.582 114.774 0.808 RESID 24 (L): HA 4.135 4.135 4.464 -0.329 RESID 24 (L): H 7.238 7.238 7.791 -0.553 RESID 25 (Y): N 119.996 119.996 122.841 -2.845 RESID 25 (Y): HA 4.405 4.405 4.650 -0.245 RESID 25 (Y): H 7.826 7.826 8.537 -0.711 RESID 26 (D): N 129.292 129.292 128.060 1.232 RESID 26 (D): HA 4.461 4.461 4.731 -0.270 RESID 26 (D): H 8.121 8.121 8.240 -0.119 RESID 28 (E): N 122.115 122.115 121.231 0.884 RESID 28 (E): HA 4.281 4.281 4.152 0.129 RESID 28 (E): H 8.262 8.262 8.271 -0.009 RESID 29 (T): N 114.171 114.171 114.554 -0.383 RESID 29 (T): HA 4.222 4.222 4.084 0.138 RESID 29 (T): H 7.496 7.496 8.169 -0.673 RESID 30 (K): N 123.019 123.019 122.553 0.466 RESID 30 (K): HA 4.218 4.218 4.058 0.160 RESID 30 (K): H 8.154 8.154 7.484 0.670 RESID 32 (A): N 126.481 126.481 126.078 0.403 RESID 32 (A): HA 4.250 4.250 4.252 -0.002 RESID 32 (A): H 8.424 8.424 8.791 -0.367 RESID 33 (N): N 116.834 116.834 116.295 0.539 RESID 33 (N): HA 4.698 4.698 4.528 0.170 RESID 33 (N): H 8.312 8.312 8.453 -0.141 RESID 34 (S): N 116.960 116.960 116.700 0.260 RESID 34 (S): HA 4.522 4.522 4.287 0.235 RESID 34 (S): H 8.112 8.112 7.921 0.191 RESID 35 (L): N 125.335 125.335 122.664 2.671 RESID 35 (L): HA 3.551 3.551 4.075 -0.524 RESID 35 (L): H 8.324 8.324 8.708 -0.384 RESID 36 (E): N 119.302 119.302 119.621 -0.319 RESID 36 (E): HA 3.943 3.943 4.130 -0.187 RESID 36 (E): H 8.239 8.239 8.042 0.197 RESID 37 (A): N 120.683 120.683 120.775 -0.092 RESID 37 (A): HA 4.047 4.047 4.109 -0.062 RESID 37 (A): H 7.898 7.898 7.989 -0.091 RESID 38 (K): N 119.470 119.470 118.880 0.590 RESID 38 (K): HA 4.333 4.333 4.230 0.103 RESID 38 (K): H 8.217 8.217 7.670 0.547 RESID 39 (L): N 122.664 122.664 121.290 1.374 RESID 39 (L): HA 3.914 3.914 4.252 -0.338 RESID 39 (L): H 8.658 8.658 8.584 0.074 RESID 40 (K): N 118.301 118.301 119.513 -1.212 RESID 40 (K): HA 4.673 4.673 4.038 0.635 RESID 40 (K): H 8.221 8.221 8.931 -0.710 RESID 41 (E): N 121.462 121.462 120.716 0.746 RESID 41 (E): HA 4.068 4.068 4.115 -0.047 RESID 41 (E): H 7.736 7.736 7.818 -0.082 RESID 42 (M): N 123.761 123.761 120.314 3.447 RESID 42 (M): HA 4.046 4.046 4.346 -0.300 RESID 42 (M): H 7.672 7.672 8.255 -0.583 RESID 43 (Q): N 120.035 120.035 118.055 1.980 RESID 43 (Q): HA 3.796 3.796 4.151 -0.355 RESID 43 (Q): H 8.904 8.904 8.595 0.309 RESID 44 (K): N 119.131 119.131 121.330 -2.199 RESID 44 (K): HA 4.052 4.052 4.105 -0.053 RESID 44 (K): H 8.511 8.511 7.845 0.666 RESID 45 (F): N 123.544 123.544 120.119 3.425 RESID 45 (F): HA 3.850 3.850 4.178 -0.328 RESID 45 (F): H 8.438 8.438 8.472 -0.034 RESID 46 (F): N 112.789 112.789 114.218 -1.429 RESID 46 (F): HA 4.582 4.582 4.552 0.030 RESID 46 (F): H 8.273 8.273 7.874 0.399 RESID 47 (G): N 110.408 110.408 106.046 4.362 RESID 47 (G): H 7.922 7.922 7.700 0.222 RESID 48 (L): N 121.853 121.853 122.600 -0.747 RESID 48 (L): H 8.747 8.747 7.959 0.788 RESID 49 (P): HA 4.201 4.201 4.272 -0.071 RESID 50 (I): N 127.000 127.000 120.459 6.541 RESID 50 (I): H 8.529 8.529 7.737 0.792 RESID 51 (T): N 116.519 116.519 117.151 -0.632 RESID 51 (T): H 7.980 7.980 8.140 -0.160 RESID 52 (G): N 112.725 112.725 113.095 -0.370 RESID 52 (G): H 9.483 9.483 9.662 -0.179 RESID 53 (M): N 116.735 116.735 119.772 -3.037 RESID 53 (M): HA 4.044 4.044 4.938 -0.894 RESID 53 (M): H 7.969 7.969 7.650 0.319 RESID 54 (L): N 122.602 122.602 125.973 -3.371 RESID 54 (L): HA 3.706 3.706 4.632 -0.926 RESID 54 (L): H 7.926 7.926 8.586 -0.660 RESID 55 (N): N 115.755 115.755 121.050 -5.295 RESID 55 (N): HA 4.740 4.740 4.813 -0.073 RESID 55 (N): H 6.555 6.555 8.805 -2.250 RESID 56 (S): N 121.450 121.450 115.178 6.272 RESID 56 (S): HA 4.662 4.662 4.431 0.231 RESID 56 (S): H 8.205 8.205 8.527 -0.322 RESID 57 (R): N 123.219 123.219 122.724 0.495 RESID 57 (R): HA 4.206 4.206 4.099 0.107 RESID 57 (R): H 7.883 7.883 8.693 -0.810 RESID 58 (V): N 118.843 118.843 117.873 0.970 RESID 58 (V): HA 3.300 3.300 3.765 -0.465 RESID 58 (V): H 7.594 7.594 8.106 -0.512 RESID 59 (I): N 119.212 119.212 117.500 1.712 RESID 59 (I): HA 3.469 3.469 3.958 -0.489 RESID 59 (I): H 7.326 7.326 7.431 -0.105 RESID 60 (E): N 119.544 119.544 120.965 -1.421 RESID 60 (E): H 7.880 7.880 8.071 -0.191 RESID 61 (I): N 118.812 118.812 116.413 2.399 RESID 61 (I): HA 3.442 3.442 3.830 -0.388 RESID 61 (I): H 7.217 7.217 7.444 -0.227 RESID 62 (M): N 120.202 120.202 117.531 2.671 RESID 62 (M): HA 3.419 3.419 4.043 -0.624 RESID 62 (M): H 7.820 7.820 7.172 0.648 RESID 63 (Q): N 116.274 116.274 116.531 -0.257 RESID 63 (Q): HA 4.241 4.241 4.107 0.134 RESID 63 (Q): H 7.442 7.442 7.498 -0.056 RESID 64 (K): N 121.450 121.450 119.972 1.478 RESID 64 (K): HA 4.499 4.499 4.378 0.121 RESID 64 (K): H 7.474 7.474 7.901 -0.427 RESID 66 (R): N 113.173 113.173 121.192 -8.019 RESID 66 (R): HA 4.439 4.439 4.716 -0.277 RESID 66 (R): H 8.151 8.151 7.777 0.374 RESID 67 (C): N 121.794 121.794 121.179 0.615 RESID 67 (C): HA 4.420 4.420 4.682 -0.262 RESID 67 (C): H 7.709 7.709 9.017 -1.308 RESID 68 (G): N 116.255 116.255 117.596 -1.341 RESID 68 (G): H 9.707 9.707 9.080 0.627 RESID 69 (V): N 126.541 126.541 115.295 11.246 RESID 69 (V): HA 3.807 3.807 4.775 -0.968 RESID 69 (V): H 9.118 9.118 7.293 1.825 RESID 71 (D): N 119.114 119.114 119.894 -0.780 RESID 71 (D): HA 4.483 4.483 4.602 -0.119 RESID 71 (D): H 8.067 8.067 8.645 -0.578 RESID 72 (V): N 112.988 112.988 117.355 -4.367 RESID 72 (V): HA 4.281 4.281 3.996 0.285 RESID 72 (V): H 6.438 6.438 7.655 -1.217 RESID 73 (A): N 125.902 125.902 129.101 -3.199 RESID 73 (A): HA 4.267 4.267 3.936 0.331 RESID 73 (A): H 8.171 8.171 6.611 1.560 RESID 74 (E): N 120.835 120.835 124.112 -3.277 RESID 74 (E): HA 4.083 4.083 4.291 -0.208 RESID 74 (E): H 8.385 8.385 8.159 0.226 RESID 75 (Y): N 121.820 121.820 120.884 0.936 RESID 75 (Y): HA 4.394 4.394 4.773 -0.379 RESID 75 (Y): H 8.102 8.102 7.646 0.456 RESID 76 (S): N 117.881 117.881 119.184 -1.303 RESID 76 (S): H 7.718 7.718 8.791 -1.073 RESID 77 (L): N 123.835 123.835 122.545 1.290 RESID 77 (L): HA 4.092 4.092 4.011 0.081 RESID 77 (L): H 8.033 8.033 8.600 -0.567 RESID 78 (F): N 118.893 118.893 123.078 -4.185 RESID 78 (F): HA 4.845 4.845 4.384 0.461 RESID 78 (F): H 7.822 7.822 7.580 0.242 RESID 79 (P): HA 4.331 4.331 4.279 0.052 RESID 80 (N): N 118.184 118.184 120.006 -1.822 RESID 80 (N): HA 4.680 4.680 4.780 -0.100 RESID 80 (N): H 8.106 8.106 8.350 -0.244 RESID 81 (S): HA 4.636 4.636 5.001 -0.365 RESID 83 (K): N 114.696 114.696 114.520 0.176 RESID 83 (K): HA 4.223 4.223 4.785 -0.562 RESID 83 (K): H 7.361 7.361 7.648 -0.287 RESID 84 (W): N 122.459 122.459 121.469 0.990 RESID 84 (W): HA 4.003 4.003 4.772 -0.769 RESID 84 (W): H 8.020 8.020 8.528 -0.508 RESID 85 (T): N 113.482 113.482 117.073 -3.591 RESID 85 (T): HA 4.586 4.586 4.330 0.256 RESID 85 (T): H 8.833 8.833 7.838 0.995 RESID 86 (S): N 117.316 117.316 115.674 1.642 RESID 86 (S): HA 4.665 4.665 4.382 0.283 RESID 86 (S): H 7.724 7.724 6.811 0.913 RESID 87 (K): N 120.411 120.411 122.610 -2.199 RESID 87 (K): HA 4.139 4.139 4.185 -0.046 RESID 87 (K): H 8.312 8.312 8.715 -0.403 RESID 88 (V): N 117.674 117.674 111.238 6.436 RESID 88 (V): HA 4.651 4.651 4.435 0.216 RESID 88 (V): H 7.425 7.425 7.422 0.003 RESID 89 (V): N 131.493 131.493 125.975 5.518 RESID 89 (V): HA 4.141 4.141 4.512 -0.371 RESID 89 (V): H 8.574 8.574 8.944 -0.370 RESID 90 (T): N 118.245 118.245 119.352 -1.107 RESID 90 (T): HA 5.627 5.627 5.460 0.167 RESID 90 (T): H 9.021 9.021 8.294 0.727 RESID 91 (Y): N 118.267 118.267 119.509 -1.242 RESID 91 (Y): HA 5.674 5.674 5.435 0.239 RESID 91 (Y): H 8.555 8.555 8.099 0.456 RESID 92 (R): N 120.260 120.260 121.784 -1.524 RESID 92 (R): HA 4.646 4.646 4.815 -0.169 RESID 92 (R): H 8.513 8.513 8.965 -0.452 RESID 93 (I): N 128.361 128.361 126.819 1.542 RESID 93 (I): HA 4.619 4.619 4.598 0.021 RESID 93 (I): H 8.878 8.878 8.985 -0.107 RESID 94 (V): N 126.374 126.374 123.242 3.132 RESID 94 (V): HA 4.000 4.000 4.221 -0.221 RESID 94 (V): H 9.492 9.492 8.093 1.399 RESID 95 (S): N 113.303 113.303 114.067 -0.764 RESID 95 (S): HA 4.705 4.705 4.711 -0.006 RESID 95 (S): H 7.431 7.431 7.477 -0.046 RESID 96 (Y): N 117.054 117.054 119.904 -2.850 RESID 96 (Y): H 8.255 8.255 8.087 0.168 RESID 98 (R): N 128.445 128.445 126.482 1.963 RESID 98 (R): HA 4.338 4.338 4.424 -0.086 RESID 98 (R): H 8.964 8.964 8.741 0.223 RESID 99 (D): N 120.412 120.412 119.635 0.777 RESID 99 (D): HA 4.335 4.335 4.521 -0.186 RESID 99 (D): H 8.695 8.695 7.657 1.038 RESID 100 (L): N 116.851 116.851 119.171 -2.320 RESID 100 (L): HA 4.933 4.933 4.494 0.439 RESID 100 (L): H 6.902 6.902 7.406 -0.504 RESID 102 (H): HA 4.167 4.167 3.936 0.231 RESID 103 (I): N 115.469 115.469 114.658 0.811 RESID 103 (I): HA 4.173 4.173 3.909 0.264 RESID 103 (I): H 8.296 8.296 7.981 0.315 RESID 104 (T): N 119.413 119.413 113.000 6.413 RESID 104 (T): HA 4.019 4.019 4.126 -0.107 RESID 104 (T): H 6.915 6.915 8.073 -1.159 RESID 105 (V): N 123.232 123.232 122.290 0.942 RESID 105 (V): HA 3.414 3.414 3.510 -0.096 RESID 105 (V): H 7.379 7.379 7.330 0.049 RESID 106 (D): N 120.160 120.160 120.139 0.021 RESID 106 (D): H 8.615 8.615 7.834 0.781 RESID 107 (R): N 121.041 121.041 118.193 2.848 RESID 107 (R): HA 4.090 4.090 4.086 0.004 RESID 107 (R): H 8.372 8.372 7.434 0.938 RESID 108 (L): N 121.644 121.644 120.762 0.882 RESID 108 (L): HA 4.253 4.253 3.962 0.291 RESID 108 (L): H 8.768 8.768 8.244 0.524 RESID 109 (V): N 120.347 120.347 119.108 1.239 RESID 109 (V): HA 3.371 3.371 3.331 0.040 RESID 109 (V): H 8.762 8.762 7.881 0.881 RESID 110 (S): N 112.949 112.949 115.279 -2.330 RESID 110 (S): HA 4.270 4.270 3.608 0.662 RESID 110 (S): H 7.605 7.605 8.247 -0.642 RESID 111 (K): N 122.434 122.434 121.347 1.087 RESID 111 (K): HA 4.042 4.042 3.778 0.264 RESID 111 (K): H 8.146 8.146 8.174 -0.028 RESID 112 (A): N 124.099 124.099 120.708 3.391 RESID 112 (A): HA 4.077 4.077 3.694 0.383 RESID 112 (A): H 8.270 8.270 7.883 0.387 RESID 113 (L): N 116.251 116.251 119.048 -2.797 RESID 113 (L): HA 3.722 3.722 3.631 0.091 RESID 113 (L): H 8.019 8.019 7.760 0.259 RESID 114 (N): N 116.659 116.659 116.959 -0.300 RESID 114 (N): HA 4.529 4.529 4.392 0.137 RESID 114 (N): H 8.197 8.197 8.046 0.151 RESID 115 (M): N 122.118 122.118 120.638 1.480 RESID 115 (M): HA 4.013 4.013 4.121 -0.108 RESID 115 (M): H 7.918 7.918 7.882 0.036 RESID 116 (W): N 117.117 117.117 117.799 -0.682 RESID 116 (W): HA 4.510 4.510 4.351 0.159 RESID 116 (W): H 6.773 6.773 7.997 -1.224 RESID 117 (G): N 104.656 104.656 105.580 -0.924 RESID 117 (G): H 9.305 9.305 8.586 0.719 RESID 118 (K): N 118.567 118.567 119.778 -1.211 RESID 118 (K): HA 4.177 4.177 4.212 -0.035 RESID 118 (K): H 7.947 7.947 7.698 0.249 RESID 119 (E): N 113.899 113.899 115.793 -1.894 RESID 119 (E): HA 4.808 4.808 4.559 0.249 RESID 119 (E): H 7.773 7.773 7.724 0.049 RESID 120 (I): N 111.215 111.215 122.478 -11.263 RESID 120 (I): HA 5.321 5.321 4.978 0.343 RESID 120 (I): H 7.528 7.528 8.399 -0.871 RESID 121 (P): HA 4.621 4.621 4.556 0.065 RESID 122 (L): N 121.481 121.481 118.857 2.624 RESID 122 (L): HA 4.292 4.292 4.481 -0.189 RESID 122 (L): H 6.815 6.815 7.681 -0.866 RESID 123 (H): N 120.769 120.769 118.754 2.015 RESID 123 (H): HA 4.592 4.592 4.682 -0.090 RESID 123 (H): H 7.709 7.709 8.346 -0.637 RESID 124 (F): N 120.530 120.530 123.500 -2.970 RESID 124 (F): HA 5.812 5.812 4.788 1.024 RESID 124 (F): H 8.306 8.306 7.511 0.795 RESID 125 (R): N 123.891 123.891 123.090 0.801 RESID 125 (R): HA 4.653 4.653 4.713 -0.060 RESID 125 (R): H 8.408 8.408 9.045 -0.637 RESID 126 (K): N 130.178 130.178 126.179 3.999 RESID 126 (K): HA 3.361 3.361 3.595 -0.234 RESID 126 (K): H 8.468 8.468 8.588 -0.120 RESID 127 (V): N 125.180 125.180 127.576 -2.396 RESID 127 (V): HA 4.508 4.508 4.255 0.253 RESID 127 (V): H 8.679 8.679 7.789 0.890 RESID 128 (V): N 117.584 117.584 123.274 -5.690 RESID 128 (V): HA 4.286 4.286 4.267 0.019 RESID 128 (V): H 8.469 8.469 8.319 0.150 RESID 129 (W): N 119.805 119.805 119.991 -0.186 RESID 129 (W): HA 4.686 4.686 4.769 -0.083 RESID 129 (W): H 7.447 7.447 7.605 -0.158 RESID 130 (G): N 109.844 109.844 112.149 -2.305 RESID 130 (G): H 8.072 8.072 7.272 0.800 RESID 131 (T): N 116.125 116.125 112.396 3.729 RESID 131 (T): HA 4.123 4.123 4.239 -0.116 RESID 131 (T): H 8.196 8.196 7.962 0.234 RESID 132 (A): N 129.613 129.613 129.834 -0.221 RESID 132 (A): HA 4.511 4.511 4.401 0.110 RESID 132 (A): H 7.919 7.919 8.004 -0.085 RESID 133 (D): N 123.004 123.004 123.121 -0.117 RESID 133 (D): HA 4.442 4.442 4.481 -0.039 RESID 133 (D): H 8.248 8.248 8.540 -0.292 RESID 134 (I): N 125.478 125.478 122.026 3.452 RESID 134 (I): HA 4.093 4.093 4.261 -0.168 RESID 134 (I): H 8.804 8.804 7.538 1.266 RESID 135 (M): N 127.471 127.471 127.910 -0.439 RESID 135 (M): HA 5.194 5.194 5.126 0.068 RESID 135 (M): H 7.437 7.437 9.102 -1.665 RESID 136 (I): N 125.040 125.040 125.423 -0.383 RESID 136 (I): HA 5.577 5.577 4.901 0.676 RESID 136 (I): H 9.085 9.085 8.191 0.894 RESID 137 (G): N 112.059 112.059 114.271 -2.212 RESID 137 (G): H 8.568 8.568 8.440 0.128 RESID 138 (F): N 119.447 119.447 119.107 0.340 RESID 138 (F): HA 5.454 5.454 5.473 -0.019 RESID 138 (F): H 7.861 7.861 8.661 -0.800 RESID 139 (A): N 123.657 123.657 125.223 -1.566 RESID 139 (A): HA 4.735 4.735 4.674 0.061 RESID 139 (A): H 8.939 8.939 8.865 0.074 RESID 140 (R): N 118.688 118.688 120.246 -1.558 RESID 140 (R): HA 5.074 5.074 4.564 0.510 RESID 140 (R): H 8.563 8.563 8.482 0.081 RESID 141 (G): N 108.964 108.964 107.376 1.588 RESID 141 (G): H 9.018 9.018 8.533 0.485 RESID 143 (H): N 120.218 120.218 112.811 7.407 RESID 143 (H): H 8.998 8.998 7.657 1.341 RESID 145 (D): N 117.684 117.684 119.464 -1.780 RESID 145 (D): HA 4.700 4.700 4.454 0.246 RESID 145 (D): H 7.088 7.088 8.370 -1.282 RESID 146 (S): HA 4.140 4.140 4.279 -0.139 RESID 146 (S): H 8.220 8.220 7.329 0.891 RESID 147 (Y): N 120.867 120.867 124.651 -3.784 RESID 147 (Y): HA 4.788 4.788 4.228 0.560 RESID 147 (Y): H 7.459 7.459 8.597 -1.138 RESID 149 (F): N 120.630 120.630 121.917 -1.287 RESID 149 (F): H 8.018 8.018 8.551 -0.533 RESID 150 (D): N 115.626 115.626 116.454 -0.828 RESID 150 (D): HA 4.843 4.843 4.481 0.362 RESID 150 (D): H 7.543 7.543 7.738 -0.195 RESID 151 (G): N 110.700 110.700 107.118 3.582 RESID 151 (G): H 9.074 9.074 8.233 0.841 RESID 152 (P): HA 4.026 4.026 4.216 -0.190 RESID 153 (G): N 118.786 118.786 115.727 3.059 RESID 153 (G): H 11.385 11.385 8.014 3.371 RESID 154 (N): N 120.613 120.613 123.859 -3.246 RESID 154 (N): HA 4.198 4.198 4.344 -0.146 RESID 154 (N): H 9.225 9.225 8.514 0.711 RESID 155 (T): N 118.700 118.700 113.984 4.716 RESID 155 (T): HA 5.542 5.542 4.096 1.446 RESID 155 (T): H 9.519 9.519 8.728 0.791 RESID 156 (L): N 122.765 122.765 124.101 -1.336 RESID 156 (L): HA 4.942 4.942 4.638 0.304 RESID 156 (L): H 8.500 8.500 8.642 -0.142 RESID 157 (A): N 115.545 115.545 118.129 -2.584 RESID 157 (A): HA 5.007 5.007 4.743 0.264 RESID 157 (A): H 7.545 7.545 7.429 0.116 RESID 158 (H): N 111.868 111.868 115.283 -3.415 RESID 158 (H): HA 4.617 4.617 5.054 -0.437 RESID 158 (H): H 8.774 8.774 8.767 0.007 RESID 159 (A): N 118.565 118.565 122.311 -3.746 RESID 159 (A): HA 4.657 4.657 4.802 -0.145 RESID 159 (A): H 6.114 6.114 8.238 -2.124 RESID 160 (F): N 118.042 118.042 119.403 -1.361 RESID 160 (F): HA 4.481 4.481 4.744 -0.263 RESID 160 (F): H 7.897 7.897 8.530 -0.633 RESID 161 (A): N 123.548 123.548 125.215 -1.667 RESID 161 (A): HA 4.483 4.483 4.352 0.131 RESID 161 (A): H 8.089 8.089 8.580 -0.491 RESID 162 (P): HA 2.871 2.871 4.466 -1.595 RESID 163 (G): N 107.255 107.255 110.687 -3.432 RESID 163 (G): H 5.992 5.992 7.638 -1.646 RESID 165 (G): H 9.149 9.149 8.682 0.467 RESID 166 (L): HA 4.153 4.153 4.085 0.068 RESID 167 (G): N 103.338 103.338 104.554 -1.216 RESID 167 (G): H 7.774 7.774 7.196 0.578 RESID 168 (G): N 121.031 121.031 108.218 12.813 RESID 168 (G): H 7.685 7.685 7.892 -0.207 RESID 169 (D): N 123.703 123.703 122.305 1.398 RESID 169 (D): H 8.578 8.578 7.879 0.699 RESID 170 (A): N 119.569 119.569 120.287 -0.718 RESID 170 (A): HA 4.704 4.704 4.859 -0.155 RESID 170 (A): H 8.371 8.371 8.085 0.286 RESID 171 (H): N 120.286 120.286 122.040 -1.754 RESID 171 (H): HA 5.730 5.730 5.039 0.691 RESID 171 (H): H 8.513 8.513 8.829 -0.316 RESID 172 (F): N 120.919 120.919 125.038 -4.119 RESID 172 (F): H 8.457 8.457 9.065 -0.608 RESID 173 (D): N 123.993 123.993 122.439 1.554 RESID 173 (D): HA 3.896 3.896 4.887 -0.991 RESID 173 (D): H 7.915 7.915 8.335 -0.420 RESID 174 (E): N 132.684 132.684 127.718 4.966 RESID 174 (E): H 9.461 9.461 8.398 1.063 RESID 175 (D): N 117.313 117.313 118.240 -0.927 RESID 175 (D): HA 4.797 4.797 4.563 0.234 RESID 175 (D): H 8.756 8.756 8.695 0.060 RESID 176 (E): N 116.511 116.511 119.690 -3.179 RESID 176 (E): H 7.154 7.154 7.846 -0.692 RESID 177 (R): N 121.920 121.920 122.761 -0.841 RESID 177 (R): HA 4.625 4.625 4.468 0.157 RESID 177 (R): H 7.555 7.555 8.287 -0.732 RESID 178 (W): N 129.182 129.182 125.725 3.457 RESID 178 (W): HA 5.113 5.113 5.288 -0.175 RESID 178 (W): H 8.788 8.788 8.591 0.197 RESID 179 (T): N 112.874 112.874 112.371 0.503 RESID 179 (T): HA 5.015 5.015 4.730 0.285 RESID 179 (T): H 8.946 8.946 8.687 0.259 RESID 180 (D): N 121.969 121.969 124.299 -2.330 RESID 180 (D): HA 4.422 4.422 4.803 -0.381 RESID 180 (D): H 8.478 8.478 8.833 -0.355 RESID 181 (G): N 110.059 110.059 108.045 2.014 RESID 181 (G): H 8.572 8.572 8.394 0.178 RESID 182 (S): N 115.564 115.564 116.279 -0.715 RESID 182 (S): HA 4.599 4.599 4.725 -0.126 RESID 182 (S): H 8.173 8.173 7.869 0.304 RESID 183 (S): N 117.066 117.066 116.293 0.773 RESID 183 (S): H 7.819 7.819 8.433 -0.614 RESID 184 (L): N 121.954 121.954 122.337 -0.383 RESID 184 (L): HA 4.362 4.362 4.273 0.089 RESID 184 (L): H 8.104 8.104 7.615 0.489 RESID 185 (G): N 108.989 108.989 106.422 2.567 RESID 185 (G): H 7.954 7.954 7.329 0.625 RESID 186 (I): N 123.084 123.084 120.123 2.961 RESID 186 (I): HA 3.779 3.779 3.202 0.577 RESID 186 (I): H 8.878 8.878 7.937 0.941 RESID 187 (N): N 126.999 126.999 125.024 1.975 RESID 187 (N): HA 4.396 4.396 4.926 -0.530 RESID 187 (N): H 8.575 8.575 8.503 0.072 RESID 188 (F): N 129.819 129.819 128.347 1.472 RESID 188 (F): HA 4.591 4.591 4.680 -0.089 RESID 188 (F): H 9.365 9.365 8.635 0.730 RESID 189 (L): N 119.292 119.292 121.730 -2.438 RESID 189 (L): HA 3.833 3.833 3.649 0.184 RESID 189 (L): H 8.551 8.551 8.429 0.122 RESID 191 (A): N 120.347 120.347 120.568 -0.221 RESID 191 (A): HA 4.297 4.297 4.483 -0.186 RESID 191 (A): H 7.973 7.973 7.798 0.175 RESID 192 (A): N 121.365 121.365 121.354 0.011 RESID 192 (A): HA 4.017 4.017 3.940 0.077 RESID 192 (A): H 9.258 9.258 8.006 1.252 RESID 193 (T): N 117.027 117.027 112.992 4.035 RESID 193 (T): HA 3.825 3.825 3.319 0.506 RESID 193 (T): H 8.209 8.209 7.670 0.539 RESID 194 (H): N 120.231 120.231 122.105 -1.874 RESID 194 (H): HA 4.233 4.233 4.119 0.114 RESID 194 (H): H 7.805 7.805 7.830 -0.025 RESID 195 (A): N 121.346 121.346 119.450 1.896 RESID 195 (A): HA 4.180 4.180 4.098 0.082 RESID 195 (A): H 8.693 8.693 7.800 0.893 RESID 196 (L): N 114.951 114.951 118.341 -3.390 RESID 196 (L): HA 4.158 4.158 4.403 -0.245 RESID 196 (L): H 8.714 8.714 7.742 0.972 RESID 197 (G): N 107.954 107.954 107.892 0.062 RESID 197 (G): H 7.540 7.540 8.281 -0.741 RESID 198 (H): N 121.996 121.996 118.537 3.459 RESID 198 (H): HA 4.809 4.809 5.170 -0.361 RESID 198 (H): H 7.205 7.205 7.207 -0.002 RESID 199 (S): N 118.570 118.570 116.223 2.347 RESID 199 (S): HA 4.448 4.448 4.378 0.070 RESID 199 (S): H 7.886 7.886 8.431 -0.545 RESID 200 (L): N 114.779 114.779 120.365 -5.586 RESID 200 (L): H 7.106 7.106 8.288 -1.182 RESID 201 (G): N 108.350 108.350 104.044 4.306 RESID 201 (G): H 8.213 8.213 7.356 0.857 RESID 202 (M): N 119.623 119.623 119.354 0.269 RESID 202 (M): HA 4.484 4.484 4.632 -0.148 RESID 202 (M): H 8.189 8.189 8.043 0.146 RESID 203 (G): N 109.770 109.770 108.707 1.063 RESID 203 (G): H 8.413 8.413 8.505 -0.092 RESID 204 (H): N 115.793 115.793 115.573 0.220 RESID 204 (H): HA 5.374 5.374 4.926 0.448 RESID 204 (H): H 8.383 8.383 8.258 0.125 RESID 205 (S): N 115.497 115.497 114.895 0.602 RESID 205 (S): HA 4.721 4.721 4.796 -0.075 RESID 205 (S): H 7.223 7.223 8.226 -1.003 RESID 206 (S): N 119.268 119.268 119.790 -0.522 RESID 206 (S): HA 3.721 3.721 4.706 -0.985 RESID 206 (S): H 8.290 8.290 9.031 -0.741 RESID 207 (D): N 126.656 126.656 123.568 3.088 RESID 207 (D): H 8.541 8.541 7.774 0.767 RESID 209 (N): N 115.911 115.911 115.404 0.507 RESID 209 (N): HA 4.616 4.616 4.708 -0.092 RESID 209 (N): H 8.374 8.374 7.750 0.624 RESID 210 (A): N 124.929 124.929 122.428 2.501 RESID 210 (A): HA 4.154 4.154 4.626 -0.472 RESID 210 (A): H 8.182 8.182 7.249 0.933 RESID 211 (V): N 130.383 130.383 123.927 6.456 RESID 211 (V): HA 4.250 4.250 3.603 0.647 RESID 211 (V): H 11.554 11.554 9.393 2.161 RESID 212 (M): N 113.319 113.319 116.451 -3.132 RESID 212 (M): H 7.741 7.741 9.138 -1.397 RESID 213 (Y): N 130.006 130.006 123.110 6.896 RESID 213 (Y): H 7.899 7.899 7.444 0.455 RESID 215 (T): N 104.747 104.747 108.357 -3.610 RESID 215 (T): HA 4.404 4.404 4.399 0.005 RESID 215 (T): H 6.402 6.402 7.042 -0.640 RESID 216 (Y): N 124.699 124.699 121.928 2.771 RESID 216 (Y): H 8.341 8.341 8.744 -0.403 RESID 217 (G): N 116.288 116.288 112.883 3.405 RESID 217 (G): H 7.685 7.685 7.860 -0.175 RESID 218 (N): N 119.920 119.920 117.137 2.783 RESID 218 (N): HA 4.620 4.620 4.367 0.253 RESID 218 (N): H 8.221 8.221 8.603 -0.382 RESID 219 (G): N 109.601 109.601 108.384 1.217 RESID 219 (G): H 8.072 8.072 7.547 0.525 RESID 220 (D): N 123.006 123.006 123.014 -0.008 RESID 220 (D): H 8.280 8.280 8.289 -0.009 RESID 222 (Q): N 116.642 116.642 121.982 -5.340 RESID 222 (Q): H 8.215 8.215 8.597 -0.382 RESID 223 (N): N 118.361 118.361 115.405 2.956 RESID 223 (N): H 7.970 7.970 7.929 0.041 RESID 225 (K): N 122.215 122.215 126.245 -4.030 RESID 225 (K): HA 4.416 4.416 4.699 -0.283 RESID 225 (K): H 7.656 7.656 7.941 -0.285 RESID 226 (L): N 119.165 119.165 122.675 -3.510 RESID 226 (L): HA 4.088 4.088 4.447 -0.359 RESID 226 (L): H 7.984 7.984 8.404 -0.420 RESID 227 (S): N 120.520 120.520 117.955 2.565 RESID 227 (S): HA 4.676 4.676 4.576 0.100 RESID 227 (S): H 9.646 9.646 9.523 0.123 RESID 228 (Q): HA 4.674 4.674 4.013 0.661 RESID 229 (D): HA 4.374 4.374 4.427 -0.053 RESID 229 (D): H 8.113 8.113 7.677 0.436 RESID 230 (D): N 119.878 119.878 119.907 -0.029 RESID 230 (D): HA 4.338 4.338 4.465 -0.127 RESID 230 (D): H 7.397 7.397 7.502 -0.105 RESID 231 (I): N 120.389 120.389 120.334 0.055 RESID 231 (I): HA 3.655 3.655 3.681 -0.026 RESID 231 (I): H 8.100 8.100 8.604 -0.504 RESID 232 (K): N 119.084 119.084 119.852 -0.768 RESID 232 (K): HA 4.095 4.095 4.104 -0.009 RESID 232 (K): H 8.581 8.581 8.334 0.247 RESID 233 (G): N 106.424 106.424 106.317 0.107 RESID 233 (G): H 8.061 8.061 7.575 0.486 RESID 234 (I): N 125.166 125.166 121.162 4.004 RESID 234 (I): H 8.517 8.517 7.166 1.351 RESID 235 (Q): N 122.969 122.969 119.905 3.064 RESID 235 (Q): HA 4.381 4.381 4.205 0.176 RESID 235 (Q): H 8.291 8.291 8.348 -0.057 RESID 236 (K): N 123.770 123.770 120.000 3.770 RESID 236 (K): H 8.035 8.035 7.636 0.399 RESID 237 (L): N 116.854 116.854 119.693 -2.839 RESID 237 (L): HA 3.959 3.959 4.057 -0.098 RESID 237 (L): H 6.886 6.886 8.409 -1.523 RESID 238 (Y): N 112.132 112.132 116.286 -4.154 RESID 238 (Y): HA 4.626 4.626 4.622 0.004 RESID 238 (Y): H 7.459 7.459 7.502 -0.043 RESID 239 (G): N 110.898 110.898 108.205 2.693 RESID 239 (G): H 8.442 8.442 7.356 1.086 RESID 240 (K): N 114.400 114.400 120.736 -6.336 RESID 240 (K): HA 4.804 4.804 4.313 0.491 RESID 240 (K): H 7.865 7.865 8.474 -0.609 RESID 241 (R): N 123.851 123.851 123.694 0.157 RESID 241 (R): H 7.760 7.760 8.658 -0.898 RESID 242 (S): N 135.647 135.647 116.934 18.713 RESID 242 (S): H 9.158 9.158 8.474 0.684 N HA C CA CB H RESID 4 (A): 4.131 ----- ----- ----- ----- -0.265 RESID 5 (G): 4.201 ----- ----- ----- ----- 0.434 RESID 6 (G): -0.123 ----- ----- ----- ----- 0.592 RESID 7 (M): -1.142 ----- ----- ----- ----- 0.666 RESID 8 (S): -1.683 -0.465 ----- ----- ----- 0.106 RESID 9 (E): -4.886 -0.034 ----- ----- ----- -0.256 RESID 10 (L): -0.221 ----- ----- ----- ----- 0.618 RESID 11 (Q): 1.955 -0.013 ----- ----- ----- 0.122 RESID 12 (W): -1.098 ----- ----- ----- ----- 0.285 RESID 13 (E): 4.507 ----- ----- ----- ----- 0.504 RESID 14 (Q): 3.432 0.245 ----- ----- ----- 0.925 RESID 15 (A): -0.528 0.422 ----- ----- ----- 0.021 RESID 16 (Q): 2.231 -0.122 ----- ----- ----- 0.393 RESID 17 (D): -0.399 0.071 ----- ----- ----- 0.655 RESID 18 (Y): 2.998 ----- ----- ----- ----- -0.161 RESID 19 (L): -3.276 0.048 ----- ----- ----- 0.250 RESID 20 (K): 7.960 0.066 ----- ----- ----- 0.869 RESID 21 (R): 0.674 -0.574 ----- ----- ----- 0.259 RESID 22 (F): -6.974 ----- ----- ----- ----- 0.354 RESID 23 (Y): 0.766 ----- ----- ----- ----- -0.462 RESID 24 (L): 0.808 -0.329 ----- ----- ----- -0.553 RESID 25 (Y): -2.845 -0.245 ----- ----- ----- -0.711 RESID 26 (D): 1.232 -0.270 ----- ----- ----- -0.119 RESID 28 (E): 0.884 0.129 ----- ----- ----- -0.009 RESID 29 (T): -0.383 0.138 ----- ----- ----- -0.673 RESID 30 (K): 0.466 0.160 ----- ----- ----- 0.670 RESID 32 (A): 0.403 -0.002 ----- ----- ----- -0.367 RESID 33 (N): 0.539 0.170 ----- ----- ----- -0.141 RESID 34 (S): 0.260 0.235 ----- ----- ----- 0.191 RESID 35 (L): 2.671 -0.524 ----- ----- ----- -0.384 RESID 36 (E): -0.319 -0.187 ----- ----- ----- 0.197 RESID 37 (A): -0.092 -0.062 ----- ----- ----- -0.091 RESID 38 (K): 0.590 0.103 ----- ----- ----- 0.547 RESID 39 (L): 1.374 -0.338 ----- ----- ----- 0.074 RESID 40 (K): -1.212 0.635 ----- ----- ----- -0.710 RESID 41 (E): 0.746 -0.047 ----- ----- ----- -0.082 RESID 42 (M): 3.447 -0.300 ----- ----- ----- -0.583 RESID 43 (Q): 1.980 -0.355 ----- ----- ----- 0.309 RESID 44 (K): -2.199 -0.053 ----- ----- ----- 0.666 RESID 45 (F): 3.425 -0.328 ----- ----- ----- -0.034 RESID 46 (F): -1.429 0.030 ----- ----- ----- 0.399 RESID 47 (G): 4.362 ----- ----- ----- ----- 0.222 RESID 48 (L): -0.747 ----- ----- ----- ----- 0.788 RESID 49 (P): ----- -0.071 ----- ----- ----- ----- RESID 50 (I): 6.541 ----- ----- ----- ----- 0.792 RESID 51 (T): -0.632 ----- ----- ----- ----- -0.160 RESID 52 (G): -0.370 ----- ----- ----- ----- -0.179 RESID 53 (M): -3.037 -0.894 ----- ----- ----- 0.319 RESID 54 (L): -3.371 -0.926 ----- ----- ----- -0.660 RESID 55 (N): -5.295 -0.073 ----- ----- ----- -2.250 RESID 56 (S): 6.272 0.231 ----- ----- ----- -0.322 RESID 57 (R): 0.495 0.107 ----- ----- ----- -0.810 RESID 58 (V): 0.970 -0.465 ----- ----- ----- -0.512 RESID 59 (I): 1.712 -0.489 ----- ----- ----- -0.105 RESID 60 (E): -1.421 ----- ----- ----- ----- -0.191 RESID 61 (I): 2.399 -0.388 ----- ----- ----- -0.227 RESID 62 (M): 2.671 -0.624 ----- ----- ----- 0.648 RESID 63 (Q): -0.257 0.134 ----- ----- ----- -0.056 RESID 64 (K): 1.478 0.121 ----- ----- ----- -0.427 RESID 66 (R): -8.019 -0.277 ----- ----- ----- 0.374 RESID 67 (C): 0.615 -0.262 ----- ----- ----- -1.308 RESID 68 (G): -1.341 ----- ----- ----- ----- 0.627 RESID 69 (V): 11.246 -0.968 ----- ----- ----- 1.825 RESID 71 (D): -0.780 -0.119 ----- ----- ----- -0.578 RESID 72 (V): -4.367 0.285 ----- ----- ----- -1.217 RESID 73 (A): -3.199 0.331 ----- ----- ----- 1.560 RESID 74 (E): -3.277 -0.208 ----- ----- ----- 0.226 RESID 75 (Y): 0.936 -0.379 ----- ----- ----- 0.456 RESID 76 (S): -1.303 ----- ----- ----- ----- -1.073 RESID 77 (L): 1.290 0.081 ----- ----- ----- -0.567 RESID 78 (F): -4.185 0.461 ----- ----- ----- 0.242 RESID 79 (P): ----- 0.052 ----- ----- ----- ----- RESID 80 (N): -1.822 -0.100 ----- ----- ----- -0.244 RESID 81 (S): ----- -0.365 ----- ----- ----- ----- RESID 83 (K): 0.176 -0.562 ----- ----- ----- -0.287 RESID 84 (W): 0.990 -0.769 ----- ----- ----- -0.508 RESID 85 (T): -3.591 0.256 ----- ----- ----- 0.995 RESID 86 (S): 1.642 0.283 ----- ----- ----- 0.913 RESID 87 (K): -2.199 -0.046 ----- ----- ----- -0.403 RESID 88 (V): 6.436 0.216 ----- ----- ----- 0.003 RESID 89 (V): 5.518 -0.371 ----- ----- ----- -0.370 RESID 90 (T): -1.107 0.167 ----- ----- ----- 0.727 RESID 91 (Y): -1.242 0.239 ----- ----- ----- 0.456 RESID 92 (R): -1.524 -0.169 ----- ----- ----- -0.452 RESID 93 (I): 1.542 0.021 ----- ----- ----- -0.107 RESID 94 (V): 3.132 -0.221 ----- ----- ----- 1.399 RESID 95 (S): -0.764 -0.006 ----- ----- ----- -0.046 RESID 96 (Y): -2.850 ----- ----- ----- ----- 0.168 RESID 98 (R): 1.963 -0.086 ----- ----- ----- 0.223 RESID 99 (D): 0.777 -0.186 ----- ----- ----- 1.038 RESID 100 (L): -2.320 0.439 ----- ----- ----- -0.504 RESID 102 (H): ----- 0.231 ----- ----- ----- ----- RESID 103 (I): 0.811 0.264 ----- ----- ----- 0.315 RESID 104 (T): 6.413 -0.107 ----- ----- ----- -1.159 RESID 105 (V): 0.942 -0.096 ----- ----- ----- 0.049 RESID 106 (D): 0.021 ----- ----- ----- ----- 0.781 RESID 107 (R): 2.848 0.004 ----- ----- ----- 0.938 RESID 108 (L): 0.882 0.291 ----- ----- ----- 0.524 RESID 109 (V): 1.239 0.040 ----- ----- ----- 0.881 RESID 110 (S): -2.330 0.662 ----- ----- ----- -0.642 RESID 111 (K): 1.087 0.264 ----- ----- ----- -0.028 RESID 112 (A): 3.391 0.383 ----- ----- ----- 0.387 RESID 113 (L): -2.797 0.091 ----- ----- ----- 0.259 RESID 114 (N): -0.300 0.137 ----- ----- ----- 0.151 RESID 115 (M): 1.480 -0.108 ----- ----- ----- 0.036 RESID 116 (W): -0.682 0.159 ----- ----- ----- -1.224 RESID 117 (G): -0.924 ----- ----- ----- ----- 0.719 RESID 118 (K): -1.211 -0.035 ----- ----- ----- 0.249 RESID 119 (E): -1.894 0.249 ----- ----- ----- 0.049 RESID 120 (I): -11.263 0.343 ----- ----- ----- -0.871 RESID 121 (P): ----- 0.065 ----- ----- ----- ----- RESID 122 (L): 2.624 -0.189 ----- ----- ----- -0.866 RESID 123 (H): 2.015 -0.090 ----- ----- ----- -0.637 RESID 124 (F): -2.970 1.024 ----- ----- ----- 0.795 RESID 125 (R): 0.801 -0.060 ----- ----- ----- -0.637 RESID 126 (K): 3.999 -0.234 ----- ----- ----- -0.120 RESID 127 (V): -2.396 0.253 ----- ----- ----- 0.890 RESID 128 (V): -5.690 0.019 ----- ----- ----- 0.150 RESID 129 (W): -0.186 -0.083 ----- ----- ----- -0.158 RESID 130 (G): -2.305 ----- ----- ----- ----- 0.800 RESID 131 (T): 3.729 -0.116 ----- ----- ----- 0.234 RESID 132 (A): -0.221 0.110 ----- ----- ----- -0.085 RESID 133 (D): -0.117 -0.039 ----- ----- ----- -0.292 RESID 134 (I): 3.452 -0.168 ----- ----- ----- 1.266 RESID 135 (M): -0.439 0.068 ----- ----- ----- -1.665 RESID 136 (I): -0.383 0.676 ----- ----- ----- 0.894 RESID 137 (G): -2.212 ----- ----- ----- ----- 0.128 RESID 138 (F): 0.340 -0.019 ----- ----- ----- -0.800 RESID 139 (A): -1.566 0.061 ----- ----- ----- 0.074 RESID 140 (R): -1.558 0.510 ----- ----- ----- 0.081 RESID 141 (G): 1.588 ----- ----- ----- ----- 0.485 RESID 143 (H): 7.407 ----- ----- ----- ----- 1.341 RESID 145 (D): -1.780 0.246 ----- ----- ----- -1.282 RESID 146 (S): ----- -0.139 ----- ----- ----- 0.891 RESID 147 (Y): -3.784 0.560 ----- ----- ----- -1.138 RESID 149 (F): -1.287 ----- ----- ----- ----- -0.533 RESID 150 (D): -0.828 0.362 ----- ----- ----- -0.195 RESID 151 (G): 3.582 ----- ----- ----- ----- 0.841 RESID 152 (P): ----- -0.190 ----- ----- ----- ----- RESID 153 (G): 3.059 ----- ----- ----- ----- 3.371 RESID 154 (N): -3.246 -0.146 ----- ----- ----- 0.711 RESID 155 (T): 4.716 1.446 ----- ----- ----- 0.791 RESID 156 (L): -1.336 0.304 ----- ----- ----- -0.142 RESID 157 (A): -2.584 0.264 ----- ----- ----- 0.116 RESID 158 (H): -3.415 -0.437 ----- ----- ----- 0.007 RESID 159 (A): -3.746 -0.145 ----- ----- ----- -2.124 RESID 160 (F): -1.361 -0.263 ----- ----- ----- -0.633 RESID 161 (A): -1.667 0.131 ----- ----- ----- -0.491 RESID 162 (P): ----- -1.595 ----- ----- ----- ----- RESID 163 (G): -3.432 ----- ----- ----- ----- -1.646 RESID 165 (G): ----- ----- ----- ----- ----- 0.467 RESID 166 (L): ----- 0.068 ----- ----- ----- ----- RESID 167 (G): -1.216 ----- ----- ----- ----- 0.578 RESID 168 (G): 12.813 ----- ----- ----- ----- -0.207 RESID 169 (D): 1.398 ----- ----- ----- ----- 0.699 RESID 170 (A): -0.718 -0.155 ----- ----- ----- 0.286 RESID 171 (H): -1.754 0.691 ----- ----- ----- -0.316 RESID 172 (F): -4.119 ----- ----- ----- ----- -0.608 RESID 173 (D): 1.554 -0.991 ----- ----- ----- -0.420 RESID 174 (E): 4.966 ----- ----- ----- ----- 1.063 RESID 175 (D): -0.927 0.234 ----- ----- ----- 0.060 RESID 176 (E): -3.179 ----- ----- ----- ----- -0.692 RESID 177 (R): -0.841 0.157 ----- ----- ----- -0.732 RESID 178 (W): 3.457 -0.175 ----- ----- ----- 0.197 RESID 179 (T): 0.503 0.285 ----- ----- ----- 0.259 RESID 180 (D): -2.330 -0.381 ----- ----- ----- -0.355 RESID 181 (G): 2.014 ----- ----- ----- ----- 0.178 RESID 182 (S): -0.715 -0.126 ----- ----- ----- 0.304 RESID 183 (S): 0.773 ----- ----- ----- ----- -0.614 RESID 184 (L): -0.383 0.089 ----- ----- ----- 0.489 RESID 185 (G): 2.567 ----- ----- ----- ----- 0.625 RESID 186 (I): 2.961 0.577 ----- ----- ----- 0.941 RESID 187 (N): 1.975 -0.530 ----- ----- ----- 0.072 RESID 188 (F): 1.472 -0.089 ----- ----- ----- 0.730 RESID 189 (L): -2.438 0.184 ----- ----- ----- 0.122 RESID 191 (A): -0.221 -0.186 ----- ----- ----- 0.175 RESID 192 (A): 0.011 0.077 ----- ----- ----- 1.252 RESID 193 (T): 4.035 0.506 ----- ----- ----- 0.539 RESID 194 (H): -1.874 0.114 ----- ----- ----- -0.025 RESID 195 (A): 1.896 0.082 ----- ----- ----- 0.893 RESID 196 (L): -3.390 -0.245 ----- ----- ----- 0.972 RESID 197 (G): 0.062 ----- ----- ----- ----- -0.741 RESID 198 (H): 3.459 -0.361 ----- ----- ----- -0.002 RESID 199 (S): 2.347 0.070 ----- ----- ----- -0.545 RESID 200 (L): -5.586 ----- ----- ----- ----- -1.182 RESID 201 (G): 4.306 ----- ----- ----- ----- 0.857 RESID 202 (M): 0.269 -0.148 ----- ----- ----- 0.146 RESID 203 (G): 1.063 ----- ----- ----- ----- -0.092 RESID 204 (H): 0.220 0.448 ----- ----- ----- 0.125 RESID 205 (S): 0.602 -0.075 ----- ----- ----- -1.003 RESID 206 (S): -0.522 -0.985 ----- ----- ----- -0.741 RESID 207 (D): 3.088 ----- ----- ----- ----- 0.767 RESID 209 (N): 0.507 -0.092 ----- ----- ----- 0.624 RESID 210 (A): 2.501 -0.472 ----- ----- ----- 0.933 RESID 211 (V): 6.456 0.647 ----- ----- ----- 2.161 RESID 212 (M): -3.132 ----- ----- ----- ----- -1.397 RESID 213 (Y): 6.896 ----- ----- ----- ----- 0.455 RESID 215 (T): -3.610 0.005 ----- ----- ----- -0.640 RESID 216 (Y): 2.771 ----- ----- ----- ----- -0.403 RESID 217 (G): 3.405 ----- ----- ----- ----- -0.175 RESID 218 (N): 2.783 0.253 ----- ----- ----- -0.382 RESID 219 (G): 1.217 ----- ----- ----- ----- 0.525 RESID 220 (D): -0.008 ----- ----- ----- ----- -0.009 RESID 222 (Q): -5.340 ----- ----- ----- ----- -0.382 RESID 223 (N): 2.956 ----- ----- ----- ----- 0.041 RESID 225 (K): -4.030 -0.283 ----- ----- ----- -0.285 RESID 226 (L): -3.510 -0.359 ----- ----- ----- -0.420 RESID 227 (S): 2.565 0.100 ----- ----- ----- 0.123 RESID 228 (Q): ----- 0.661 ----- ----- ----- ----- RESID 229 (D): ----- -0.053 ----- ----- ----- 0.436 RESID 230 (D): -0.029 -0.127 ----- ----- ----- -0.105 RESID 231 (I): 0.055 -0.026 ----- ----- ----- -0.504 RESID 232 (K): -0.768 -0.009 ----- ----- ----- 0.247 RESID 233 (G): 0.107 ----- ----- ----- ----- 0.486 RESID 234 (I): 4.004 ----- ----- ----- ----- 1.351 RESID 235 (Q): 3.064 0.176 ----- ----- ----- -0.057 RESID 236 (K): 3.770 ----- ----- ----- ----- 0.399 RESID 237 (L): -2.839 -0.098 ----- ----- ----- -1.523 RESID 238 (Y): -4.154 0.004 ----- ----- ----- -0.043 RESID 239 (G): 2.693 ----- ----- ----- ----- 1.086 RESID 240 (K): -6.336 0.491 ----- ----- ----- -0.609 RESID 241 (R): 0.157 ----- ----- ----- ----- -0.898 RESID 242 (S): 18.713 ----- ----- ----- ----- 0.684 DATA CS_STAT_INFO N RMS: 3.395 ppm Count: 212 Average Difference: -0.334 +/- 3.387 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 205 Average Difference: 0.017 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.726 ppm Count: 215 Average Difference: -0.057 +/- 0.726 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 127.167 -5.477 RESID 3 (E): H 8.332 8.332 8.855 -0.523 RESID 4 (A): N 124.526 124.526 118.001 6.525 RESID 4 (A): H 8.111 8.111 8.150 -0.039 RESID 5 (G): N 108.229 108.229 103.862 4.367 RESID 5 (G): H 8.286 8.286 7.432 0.854 RESID 6 (G): N 108.867 108.867 107.757 1.110 RESID 6 (G): H 8.239 8.239 7.678 0.561 RESID 7 (M): N 119.984 119.984 119.972 0.012 RESID 7 (M): H 8.044 8.044 7.447 0.597 RESID 8 (S): N 118.771 118.771 117.389 1.382 RESID 8 (S): HA 4.239 4.239 4.424 -0.185 RESID 8 (S): H 8.738 8.738 8.475 0.263 RESID 9 (E): N 122.551 122.551 127.236 -4.685 RESID 9 (E): HA 4.252 4.252 4.195 0.057 RESID 9 (E): H 8.919 8.919 9.016 -0.097 RESID 10 (L): N 120.638 120.638 119.979 0.659 RESID 10 (L): H 8.017 8.017 7.507 0.510 RESID 11 (Q): N 119.889 119.889 119.088 0.801 RESID 11 (Q): HA 4.134 4.134 4.240 -0.106 RESID 11 (Q): H 7.807 7.807 7.765 0.042 RESID 12 (W): N 120.951 120.951 122.287 -1.336 RESID 12 (W): H 8.202 8.202 7.813 0.389 RESID 13 (E): N 121.870 121.870 119.941 1.929 RESID 13 (E): H 8.436 8.436 8.163 0.273 RESID 14 (Q): N 120.646 120.646 119.466 1.180 RESID 14 (Q): HA 4.169 4.169 3.686 0.483 RESID 14 (Q): H 8.159 8.159 8.039 0.120 RESID 15 (A): N 123.216 123.216 122.057 1.159 RESID 15 (A): HA 4.338 4.338 3.700 0.638 RESID 15 (A): H 8.355 8.355 7.628 0.727 RESID 16 (Q): N 117.766 117.766 118.139 -0.373 RESID 16 (Q): HA 3.705 3.705 3.831 -0.126 RESID 16 (Q): H 8.440 8.440 8.204 0.236 RESID 17 (D): N 120.090 120.090 119.336 0.754 RESID 17 (D): HA 4.463 4.463 4.380 0.083 RESID 17 (D): H 7.899 7.899 7.863 0.036 RESID 18 (Y): N 122.296 122.296 118.003 4.293 RESID 18 (Y): H 8.264 8.264 7.875 0.389 RESID 19 (L): N 117.675 117.675 120.631 -2.956 RESID 19 (L): HA 4.125 4.125 4.117 0.008 RESID 19 (L): H 8.687 8.687 8.526 0.161 RESID 20 (K): N 124.620 124.620 115.992 8.628 RESID 20 (K): HA 4.143 4.143 4.344 -0.201 RESID 20 (K): H 8.790 8.790 7.722 1.068 RESID 21 (R): N 117.608 117.608 117.911 -0.303 RESID 21 (R): HA 3.697 3.697 4.268 -0.571 RESID 21 (R): H 7.835 7.835 7.729 0.106 RESID 22 (F): N 112.136 112.136 119.315 -7.179 RESID 22 (F): H 8.003 8.003 8.008 -0.005 RESID 23 (Y): N 116.244 116.244 116.134 0.110 RESID 23 (Y): H 7.678 7.678 8.146 -0.468 RESID 24 (L): N 115.582 115.582 115.015 0.567 RESID 24 (L): HA 4.135 4.135 4.539 -0.404 RESID 24 (L): H 7.238 7.238 7.778 -0.540 RESID 25 (Y): N 119.996 119.996 124.180 -4.184 RESID 25 (Y): HA 4.405 4.405 4.671 -0.266 RESID 25 (Y): H 7.826 7.826 8.681 -0.855 RESID 26 (D): N 129.292 129.292 128.163 1.129 RESID 26 (D): HA 4.461 4.461 4.784 -0.323 RESID 26 (D): H 8.121 8.121 8.476 -0.355 RESID 28 (E): N 122.115 122.115 121.100 1.015 RESID 28 (E): HA 4.281 4.281 4.360 -0.079 RESID 28 (E): H 8.262 8.262 7.843 0.419 RESID 29 (T): N 114.171 114.171 113.989 0.182 RESID 29 (T): HA 4.222 4.222 4.358 -0.136 RESID 29 (T): H 7.496 7.496 8.553 -1.057 RESID 30 (K): N 123.019 123.019 123.645 -0.626 RESID 30 (K): HA 4.218 4.218 4.234 -0.016 RESID 30 (K): H 8.154 8.154 7.542 0.612 RESID 32 (A): N 126.481 126.481 127.341 -0.860 RESID 32 (A): HA 4.250 4.250 4.233 0.017 RESID 32 (A): H 8.424 8.424 8.867 -0.443 RESID 33 (N): N 116.834 116.834 117.803 -0.969 RESID 33 (N): HA 4.698 4.698 4.529 0.169 RESID 33 (N): H 8.312 8.312 8.093 0.219 RESID 34 (S): N 116.960 116.960 117.041 -0.081 RESID 34 (S): HA 4.522 4.522 4.291 0.231 RESID 34 (S): H 8.112 8.112 7.831 0.281 RESID 35 (L): N 125.335 125.335 123.010 2.325 RESID 35 (L): HA 3.551 3.551 4.122 -0.571 RESID 35 (L): H 8.324 8.324 8.880 -0.556 RESID 36 (E): N 119.302 119.302 119.942 -0.640 RESID 36 (E): HA 3.943 3.943 4.311 -0.368 RESID 36 (E): H 8.239 8.239 7.794 0.445 RESID 37 (A): N 120.683 120.683 121.248 -0.565 RESID 37 (A): HA 4.047 4.047 4.167 -0.120 RESID 37 (A): H 7.898 7.898 7.974 -0.076 RESID 38 (K): N 119.470 119.470 119.638 -0.168 RESID 38 (K): HA 4.333 4.333 4.116 0.217 RESID 38 (K): H 8.217 8.217 8.090 0.127 RESID 39 (L): N 122.664 122.664 119.035 3.629 RESID 39 (L): HA 3.914 3.914 4.221 -0.307 RESID 39 (L): H 8.658 8.658 8.149 0.509 RESID 40 (K): N 118.301 118.301 121.231 -2.930 RESID 40 (K): HA 4.673 4.673 4.274 0.399 RESID 40 (K): H 8.221 8.221 7.722 0.499 RESID 41 (E): N 121.462 121.462 120.501 0.961 RESID 41 (E): HA 4.068 4.068 4.030 0.038 RESID 41 (E): H 7.736 7.736 7.722 0.014 RESID 42 (M): N 123.761 123.761 119.699 4.062 RESID 42 (M): HA 4.046 4.046 4.469 -0.423 RESID 42 (M): H 7.672 7.672 8.320 -0.648 RESID 43 (Q): N 120.035 120.035 118.280 1.755 RESID 43 (Q): HA 3.796 3.796 4.067 -0.271 RESID 43 (Q): H 8.904 8.904 8.524 0.380 RESID 44 (K): N 119.131 119.131 120.152 -1.021 RESID 44 (K): HA 4.052 4.052 4.148 -0.096 RESID 44 (K): H 8.511 8.511 7.728 0.783 RESID 45 (F): N 123.544 123.544 121.585 1.959 RESID 45 (F): HA 3.850 3.850 4.286 -0.436 RESID 45 (F): H 8.438 8.438 8.231 0.207 RESID 46 (F): N 112.789 112.789 115.505 -2.716 RESID 46 (F): HA 4.582 4.582 4.239 0.343 RESID 46 (F): H 8.273 8.273 7.811 0.462 RESID 47 (G): N 110.408 110.408 106.612 3.796 RESID 47 (G): H 7.922 7.922 7.800 0.122 RESID 48 (L): N 121.853 121.853 121.627 0.226 RESID 48 (L): H 8.747 8.747 7.711 1.036 RESID 49 (P): HA 4.201 4.201 4.327 -0.126 RESID 50 (I): N 127.000 127.000 121.554 5.446 RESID 50 (I): H 8.529 8.529 7.764 0.765 RESID 51 (T): N 116.519 116.519 118.319 -1.800 RESID 51 (T): H 7.980 7.980 8.367 -0.387 RESID 52 (G): N 112.725 112.725 113.556 -0.831 RESID 52 (G): H 9.483 9.483 9.286 0.197 RESID 53 (M): N 116.735 116.735 120.794 -4.059 RESID 53 (M): HA 4.044 4.044 4.753 -0.709 RESID 53 (M): H 7.969 7.969 7.625 0.344 RESID 54 (L): N 122.602 122.602 127.748 -5.146 RESID 54 (L): HA 3.706 3.706 4.640 -0.934 RESID 54 (L): H 7.926 7.926 8.443 -0.517 RESID 55 (N): N 115.755 115.755 118.256 -2.501 RESID 55 (N): HA 4.740 4.740 4.724 0.016 RESID 55 (N): H 6.555 6.555 8.666 -2.111 RESID 56 (S): N 121.450 121.450 115.121 6.329 RESID 56 (S): HA 4.662 4.662 4.570 0.092 RESID 56 (S): H 8.205 8.205 7.937 0.268 RESID 57 (R): N 123.219 123.219 121.422 1.797 RESID 57 (R): HA 4.206 4.206 3.995 0.211 RESID 57 (R): H 7.883 7.883 8.614 -0.731 RESID 58 (V): N 118.843 118.843 116.472 2.371 RESID 58 (V): HA 3.300 3.300 2.478 0.822 RESID 58 (V): H 7.594 7.594 7.614 -0.020 RESID 59 (I): N 119.212 119.212 118.248 0.964 RESID 59 (I): HA 3.469 3.469 4.033 -0.564 RESID 59 (I): H 7.326 7.326 7.635 -0.309 RESID 60 (E): N 119.544 119.544 121.146 -1.602 RESID 60 (E): H 7.880 7.880 8.028 -0.148 RESID 61 (I): N 118.812 118.812 115.934 2.878 RESID 61 (I): HA 3.442 3.442 3.887 -0.445 RESID 61 (I): H 7.217 7.217 7.322 -0.105 RESID 62 (M): N 120.202 120.202 115.028 5.174 RESID 62 (M): HA 3.419 3.419 4.299 -0.880 RESID 62 (M): H 7.820 7.820 7.596 0.224 RESID 63 (Q): N 116.274 116.274 117.052 -0.778 RESID 63 (Q): HA 4.241 4.241 4.289 -0.048 RESID 63 (Q): H 7.442 7.442 7.448 -0.006 RESID 64 (K): N 121.450 121.450 121.060 0.390 RESID 64 (K): HA 4.499 4.499 4.395 0.104 RESID 64 (K): H 7.474 7.474 7.341 0.133 RESID 66 (R): N 113.173 113.173 117.243 -4.070 RESID 66 (R): HA 4.439 4.439 4.647 -0.208 RESID 66 (R): H 8.151 8.151 8.045 0.106 RESID 67 (C): N 121.794 121.794 120.965 0.829 RESID 67 (C): HA 4.420 4.420 4.562 -0.142 RESID 67 (C): H 7.709 7.709 9.102 -1.393 RESID 68 (G): N 116.255 116.255 117.443 -1.188 RESID 68 (G): H 9.707 9.707 8.848 0.859 RESID 69 (V): N 126.541 126.541 115.890 10.651 RESID 69 (V): HA 3.807 3.807 4.729 -0.922 RESID 69 (V): H 9.118 9.118 7.249 1.869 RESID 71 (D): N 119.114 119.114 121.244 -2.130 RESID 71 (D): HA 4.483 4.483 4.531 -0.048 RESID 71 (D): H 8.067 8.067 8.464 -0.397 RESID 72 (V): N 112.988 112.988 117.203 -4.215 RESID 72 (V): HA 4.281 4.281 2.975 1.306 RESID 72 (V): H 6.438 6.438 7.322 -0.883 RESID 73 (A): N 125.902 125.902 128.054 -2.152 RESID 73 (A): HA 4.267 4.267 4.272 -0.005 RESID 73 (A): H 8.171 8.171 6.593 1.578 RESID 74 (E): N 120.835 120.835 122.713 -1.878 RESID 74 (E): HA 4.083 4.083 4.233 -0.150 RESID 74 (E): H 8.385 8.385 8.060 0.325 RESID 75 (Y): N 121.820 121.820 122.196 -0.376 RESID 75 (Y): HA 4.394 4.394 4.640 -0.246 RESID 75 (Y): H 8.102 8.102 7.595 0.507 RESID 76 (S): N 117.881 117.881 120.281 -2.400 RESID 76 (S): H 7.718 7.718 8.752 -1.034 RESID 77 (L): N 123.835 123.835 123.184 0.651 RESID 77 (L): HA 4.092 4.092 4.050 0.042 RESID 77 (L): H 8.033 8.033 8.749 -0.716 RESID 78 (F): N 118.893 118.893 123.359 -4.466 RESID 78 (F): HA 4.845 4.845 4.668 0.177 RESID 78 (F): H 7.822 7.822 8.208 -0.386 RESID 79 (P): HA 4.331 4.331 4.261 0.070 RESID 80 (N): N 118.184 118.184 120.141 -1.957 RESID 80 (N): HA 4.680 4.680 4.844 -0.164 RESID 80 (N): H 8.106 8.106 8.374 -0.268 RESID 81 (S): HA 4.636 4.636 4.974 -0.338 RESID 83 (K): N 114.696 114.696 113.819 0.877 RESID 83 (K): HA 4.223 4.223 4.728 -0.505 RESID 83 (K): H 7.361 7.361 7.373 -0.012 RESID 84 (W): N 122.459 122.459 123.062 -0.603 RESID 84 (W): HA 4.003 4.003 4.729 -0.726 RESID 84 (W): H 8.020 8.020 8.694 -0.674 RESID 85 (T): N 113.482 113.482 117.677 -4.195 RESID 85 (T): HA 4.586 4.586 4.305 0.281 RESID 85 (T): H 8.833 8.833 7.851 0.982 RESID 86 (S): N 117.316 117.316 116.067 1.249 RESID 86 (S): HA 4.665 4.665 4.322 0.343 RESID 86 (S): H 7.724 7.724 6.581 1.143 RESID 87 (K): N 120.411 120.411 124.458 -4.047 RESID 87 (K): HA 4.139 4.139 4.140 -0.001 RESID 87 (K): H 8.312 8.312 8.770 -0.458 RESID 88 (V): N 117.674 117.674 112.201 5.473 RESID 88 (V): HA 4.651 4.651 4.475 0.176 RESID 88 (V): H 7.425 7.425 7.491 -0.066 RESID 89 (V): N 131.493 131.493 125.358 6.135 RESID 89 (V): HA 4.141 4.141 4.548 -0.407 RESID 89 (V): H 8.574 8.574 8.825 -0.251 RESID 90 (T): N 118.245 118.245 119.811 -1.566 RESID 90 (T): HA 5.627 5.627 5.432 0.195 RESID 90 (T): H 9.021 9.021 8.578 0.443 RESID 91 (Y): N 118.267 118.267 123.224 -4.957 RESID 91 (Y): HA 5.674 5.674 5.740 -0.066 RESID 91 (Y): H 8.555 8.555 9.234 -0.679 RESID 92 (R): N 120.260 120.260 123.995 -3.735 RESID 92 (R): HA 4.646 4.646 4.987 -0.341 RESID 92 (R): H 8.513 8.513 8.942 -0.429 RESID 93 (I): N 128.361 128.361 127.650 0.711 RESID 93 (I): HA 4.619 4.619 4.546 0.073 RESID 93 (I): H 8.878 8.878 9.086 -0.208 RESID 94 (V): N 126.374 126.374 122.318 4.056 RESID 94 (V): HA 4.000 4.000 4.405 -0.405 RESID 94 (V): H 9.492 9.492 8.923 0.569 RESID 95 (S): N 113.303 113.303 115.470 -2.167 RESID 95 (S): HA 4.705 4.705 4.965 -0.260 RESID 95 (S): H 7.431 7.431 7.656 -0.225 RESID 96 (Y): N 117.054 117.054 116.477 0.577 RESID 96 (Y): H 8.255 8.255 8.248 0.007 RESID 98 (R): N 128.445 128.445 127.338 1.107 RESID 98 (R): HA 4.338 4.338 4.119 0.219 RESID 98 (R): H 8.964 8.964 8.477 0.487 RESID 99 (D): N 120.412 120.412 118.614 1.798 RESID 99 (D): HA 4.335 4.335 4.493 -0.158 RESID 99 (D): H 8.695 8.695 7.526 1.169 RESID 100 (L): N 116.851 116.851 121.368 -4.517 RESID 100 (L): HA 4.933 4.933 4.738 0.195 RESID 100 (L): H 6.902 6.902 7.613 -0.711 RESID 102 (H): HA 4.167 4.167 3.952 0.215 RESID 103 (I): N 115.469 115.469 114.067 1.402 RESID 103 (I): HA 4.173 4.173 3.818 0.355 RESID 103 (I): H 8.296 8.296 7.958 0.338 RESID 104 (T): N 119.413 119.413 112.966 6.447 RESID 104 (T): HA 4.019 4.019 4.172 -0.153 RESID 104 (T): H 6.915 6.915 7.899 -0.985 RESID 105 (V): N 123.232 123.232 122.341 0.891 RESID 105 (V): HA 3.414 3.414 3.554 -0.140 RESID 105 (V): H 7.379 7.379 7.445 -0.066 RESID 106 (D): N 120.160 120.160 119.460 0.700 RESID 106 (D): H 8.615 8.615 8.312 0.302 RESID 107 (R): N 121.041 121.041 118.469 2.572 RESID 107 (R): HA 4.090 4.090 4.144 -0.054 RESID 107 (R): H 8.372 8.372 7.760 0.612 RESID 108 (L): N 121.644 121.644 120.655 0.989 RESID 108 (L): HA 4.253 4.253 4.034 0.219 RESID 108 (L): H 8.768 8.768 7.978 0.790 RESID 109 (V): N 120.347 120.347 119.419 0.928 RESID 109 (V): HA 3.371 3.371 3.457 -0.086 RESID 109 (V): H 8.762 8.762 8.012 0.750 RESID 110 (S): N 112.949 112.949 115.117 -2.168 RESID 110 (S): HA 4.270 4.270 3.919 0.351 RESID 110 (S): H 7.605 7.605 7.932 -0.327 RESID 111 (K): N 122.434 122.434 121.451 0.983 RESID 111 (K): HA 4.042 4.042 4.015 0.027 RESID 111 (K): H 8.146 8.146 7.908 0.238 RESID 112 (A): N 124.099 124.099 121.728 2.371 RESID 112 (A): HA 4.077 4.077 3.775 0.302 RESID 112 (A): H 8.270 8.270 7.897 0.373 RESID 113 (L): N 116.251 116.251 118.272 -2.021 RESID 113 (L): HA 3.722 3.722 3.648 0.074 RESID 113 (L): H 8.019 8.019 7.606 0.413 RESID 114 (N): N 116.659 116.659 116.267 0.392 RESID 114 (N): HA 4.529 4.529 4.492 0.037 RESID 114 (N): H 8.197 8.197 7.620 0.577 RESID 115 (M): N 122.118 122.118 119.435 2.683 RESID 115 (M): HA 4.013 4.013 4.022 -0.009 RESID 115 (M): H 7.918 7.918 7.583 0.335 RESID 116 (W): N 117.117 117.117 118.364 -1.247 RESID 116 (W): HA 4.510 4.510 4.389 0.121 RESID 116 (W): H 6.773 6.773 7.365 -0.592 RESID 117 (G): N 104.656 104.656 104.309 0.347 RESID 117 (G): H 9.305 9.305 8.395 0.910 RESID 118 (K): N 118.567 118.567 119.404 -0.837 RESID 118 (K): HA 4.177 4.177 4.327 -0.150 RESID 118 (K): H 7.947 7.947 7.469 0.478 RESID 119 (E): N 113.899 113.899 117.650 -3.751 RESID 119 (E): HA 4.808 4.808 4.430 0.378 RESID 119 (E): H 7.773 7.773 7.948 -0.175 RESID 120 (I): N 111.215 111.215 115.519 -4.304 RESID 120 (I): HA 5.321 5.321 4.933 0.388 RESID 120 (I): H 7.528 7.528 7.377 0.151 RESID 121 (P): HA 4.621 4.621 4.532 0.089 RESID 122 (L): N 121.481 121.481 123.566 -2.085 RESID 122 (L): HA 4.292 4.292 4.870 -0.578 RESID 122 (L): H 6.815 6.815 7.949 -1.134 RESID 123 (H): N 120.769 120.769 119.928 0.841 RESID 123 (H): HA 4.592 4.592 4.883 -0.291 RESID 123 (H): H 7.709 7.709 8.419 -0.710 RESID 124 (F): N 120.530 120.530 120.049 0.481 RESID 124 (F): HA 5.812 5.812 4.817 0.995 RESID 124 (F): H 8.306 8.306 7.592 0.714 RESID 125 (R): N 123.891 123.891 123.571 0.320 RESID 125 (R): HA 4.653 4.653 4.662 -0.009 RESID 125 (R): H 8.408 8.408 8.789 -0.381 RESID 126 (K): N 130.178 130.178 126.882 3.296 RESID 126 (K): HA 3.361 3.361 3.453 -0.092 RESID 126 (K): H 8.468 8.468 8.506 -0.038 RESID 127 (V): N 125.180 125.180 126.788 -1.608 RESID 127 (V): HA 4.508 4.508 4.093 0.415 RESID 127 (V): H 8.679 8.679 8.498 0.181 RESID 128 (V): N 117.584 117.584 120.047 -2.463 RESID 128 (V): HA 4.286 4.286 4.400 -0.114 RESID 128 (V): H 8.469 8.469 8.361 0.108 RESID 129 (W): N 119.805 119.805 119.261 0.544 RESID 129 (W): HA 4.686 4.686 4.702 -0.016 RESID 129 (W): H 7.447 7.447 7.787 -0.340 RESID 130 (G): N 109.844 109.844 113.887 -4.043 RESID 130 (G): H 8.072 8.072 7.711 0.361 RESID 131 (T): N 116.125 116.125 112.360 3.765 RESID 131 (T): HA 4.123 4.123 4.193 -0.070 RESID 131 (T): H 8.196 8.196 7.982 0.214 RESID 132 (A): N 129.613 129.613 130.204 -0.591 RESID 132 (A): HA 4.511 4.511 4.438 0.073 RESID 132 (A): H 7.919 7.919 8.294 -0.375 RESID 133 (D): N 123.004 123.004 121.362 1.642 RESID 133 (D): HA 4.442 4.442 4.683 -0.241 RESID 133 (D): H 8.248 8.248 8.657 -0.409 RESID 134 (I): N 125.478 125.478 122.420 3.058 RESID 134 (I): HA 4.093 4.093 4.087 0.006 RESID 134 (I): H 8.804 8.804 8.536 0.268 RESID 135 (M): N 127.471 127.471 128.372 -0.901 RESID 135 (M): HA 5.194 5.194 5.067 0.127 RESID 135 (M): H 7.437 7.437 9.176 -1.739 RESID 136 (I): N 125.040 125.040 123.758 1.282 RESID 136 (I): HA 5.577 5.577 5.036 0.541 RESID 136 (I): H 9.085 9.085 8.861 0.224 RESID 137 (G): N 112.059 112.059 113.271 -1.212 RESID 137 (G): H 8.568 8.568 8.982 -0.414 RESID 138 (F): N 119.447 119.447 118.757 0.690 RESID 138 (F): HA 5.454 5.454 4.954 0.500 RESID 138 (F): H 7.861 7.861 8.831 -0.970 RESID 139 (A): N 123.657 123.657 125.786 -2.129 RESID 139 (A): HA 4.735 4.735 4.660 0.075 RESID 139 (A): H 8.939 8.939 9.169 -0.230 RESID 140 (R): N 118.688 118.688 118.800 -0.112 RESID 140 (R): HA 5.074 5.074 4.815 0.259 RESID 140 (R): H 8.563 8.563 8.542 0.021 RESID 141 (G): N 108.964 108.964 107.003 1.961 RESID 141 (G): H 9.018 9.018 8.404 0.614 RESID 143 (H): N 120.218 120.218 114.235 5.983 RESID 143 (H): H 8.998 8.998 7.983 1.015 RESID 145 (D): N 117.684 117.684 117.731 -0.047 RESID 145 (D): HA 4.700 4.700 4.382 0.318 RESID 145 (D): H 7.088 7.088 8.247 -1.159 RESID 146 (S): HA 4.140 4.140 4.311 -0.171 RESID 146 (S): H 8.220 8.220 7.263 0.957 RESID 147 (Y): N 120.867 120.867 121.913 -1.046 RESID 147 (Y): HA 4.788 4.788 4.217 0.571 RESID 147 (Y): H 7.459 7.459 8.751 -1.292 RESID 149 (F): N 120.630 120.630 120.316 0.314 RESID 149 (F): H 8.018 8.018 8.760 -0.742 RESID 150 (D): N 115.626 115.626 114.059 1.567 RESID 150 (D): HA 4.843 4.843 4.427 0.416 RESID 150 (D): H 7.543 7.543 7.914 -0.371 RESID 151 (G): N 110.700 110.700 107.200 3.500 RESID 151 (G): H 9.074 9.074 8.703 0.371 RESID 152 (P): HA 4.026 4.026 4.379 -0.353 RESID 153 (G): N 118.786 118.786 116.054 2.732 RESID 153 (G): H 11.385 11.385 8.591 2.794 RESID 154 (N): N 120.613 120.613 124.405 -3.792 RESID 154 (N): HA 4.198 4.198 4.465 -0.267 RESID 154 (N): H 9.225 9.225 8.467 0.758 RESID 155 (T): N 118.700 118.700 115.527 3.173 RESID 155 (T): HA 5.542 5.542 4.022 1.520 RESID 155 (T): H 9.519 9.519 8.604 0.915 RESID 156 (L): N 122.765 122.765 124.806 -2.041 RESID 156 (L): HA 4.942 4.942 4.613 0.329 RESID 156 (L): H 8.500 8.500 8.356 0.144 RESID 157 (A): N 115.545 115.545 115.766 -0.221 RESID 157 (A): HA 5.007 5.007 5.233 -0.226 RESID 157 (A): H 7.545 7.545 7.630 -0.085 RESID 158 (H): N 111.868 111.868 116.264 -4.396 RESID 158 (H): HA 4.617 4.617 5.046 -0.429 RESID 158 (H): H 8.774 8.774 8.930 -0.156 RESID 159 (A): N 118.565 118.565 121.445 -2.880 RESID 159 (A): HA 4.657 4.657 5.121 -0.464 RESID 159 (A): H 6.114 6.114 8.261 -2.147 RESID 160 (F): N 118.042 118.042 120.179 -2.137 RESID 160 (F): HA 4.481 4.481 4.648 -0.167 RESID 160 (F): H 7.897 7.897 8.630 -0.733 RESID 161 (A): N 123.548 123.548 124.366 -0.818 RESID 161 (A): HA 4.483 4.483 4.426 0.057 RESID 161 (A): H 8.089 8.089 8.431 -0.342 RESID 162 (P): HA 2.871 2.871 4.552 -1.681 RESID 163 (G): N 107.255 107.255 110.967 -3.712 RESID 163 (G): H 5.992 5.992 7.841 -1.849 RESID 165 (G): H 9.149 9.149 8.810 0.339 RESID 166 (L): HA 4.153 4.153 4.361 -0.208 RESID 167 (G): N 103.338 103.338 105.309 -1.971 RESID 167 (G): H 7.774 7.774 7.089 0.685 RESID 168 (G): N 121.031 121.031 107.825 13.206 RESID 168 (G): H 7.685 7.685 8.497 -0.812 RESID 169 (D): N 123.703 123.703 121.691 2.012 RESID 169 (D): H 8.578 8.578 7.786 0.792 RESID 170 (A): N 119.569 119.569 120.648 -1.079 RESID 170 (A): HA 4.704 4.704 4.936 -0.232 RESID 170 (A): H 8.371 8.371 7.941 0.430 RESID 171 (H): N 120.286 120.286 119.324 0.962 RESID 171 (H): HA 5.730 5.730 4.883 0.847 RESID 171 (H): H 8.513 8.513 8.626 -0.113 RESID 172 (F): N 120.919 120.919 123.684 -2.765 RESID 172 (F): H 8.457 8.457 8.452 0.005 RESID 173 (D): N 123.993 123.993 120.695 3.298 RESID 173 (D): HA 3.896 3.896 5.177 -1.281 RESID 173 (D): H 7.915 7.915 8.879 -0.964 RESID 174 (E): N 132.684 132.684 127.385 5.299 RESID 174 (E): H 9.461 9.461 9.004 0.457 RESID 175 (D): N 117.313 117.313 119.463 -2.150 RESID 175 (D): HA 4.797 4.797 4.590 0.207 RESID 175 (D): H 8.756 8.756 8.282 0.474 RESID 176 (E): N 116.511 116.511 119.669 -3.158 RESID 176 (E): H 7.154 7.154 8.040 -0.886 RESID 177 (R): N 121.920 121.920 124.344 -2.424 RESID 177 (R): HA 4.625 4.625 4.191 0.434 RESID 177 (R): H 7.555 7.555 8.322 -0.767 RESID 178 (W): N 129.182 129.182 123.604 5.578 RESID 178 (W): HA 5.113 5.113 5.890 -0.777 RESID 178 (W): H 8.788 8.788 8.282 0.506 RESID 179 (T): N 112.874 112.874 112.727 0.147 RESID 179 (T): HA 5.015 5.015 4.757 0.258 RESID 179 (T): H 8.946 8.946 8.779 0.167 RESID 180 (D): N 121.969 121.969 123.210 -1.241 RESID 180 (D): HA 4.422 4.422 4.854 -0.432 RESID 180 (D): H 8.478 8.478 8.753 -0.275 RESID 181 (G): N 110.059 110.059 108.193 1.866 RESID 181 (G): H 8.572 8.572 8.118 0.454 RESID 182 (S): N 115.564 115.564 116.265 -0.701 RESID 182 (S): HA 4.599 4.599 4.528 0.071 RESID 182 (S): H 8.173 8.173 8.150 0.023 RESID 183 (S): N 117.066 117.066 114.496 2.570 RESID 183 (S): H 7.819 7.819 8.381 -0.562 RESID 184 (L): N 121.954 121.954 122.889 -0.935 RESID 184 (L): HA 4.362 4.362 4.386 -0.024 RESID 184 (L): H 8.104 8.104 8.051 0.053 RESID 185 (G): N 108.989 108.989 105.039 3.950 RESID 185 (G): H 7.954 7.954 7.261 0.693 RESID 186 (I): N 123.084 123.084 121.175 1.909 RESID 186 (I): HA 3.779 3.779 3.733 0.046 RESID 186 (I): H 8.878 8.878 7.746 1.132 RESID 187 (N): N 126.999 126.999 125.112 1.887 RESID 187 (N): HA 4.396 4.396 4.781 -0.385 RESID 187 (N): H 8.575 8.575 7.911 0.664 RESID 188 (F): N 129.819 129.819 126.857 2.962 RESID 188 (F): HA 4.591 4.591 4.480 0.111 RESID 188 (F): H 9.365 9.365 9.065 0.300 RESID 189 (L): N 119.292 119.292 122.103 -2.811 RESID 189 (L): HA 3.833 3.833 3.677 0.156 RESID 189 (L): H 8.551 8.551 8.458 0.093 RESID 191 (A): N 120.347 120.347 120.485 -0.138 RESID 191 (A): HA 4.297 4.297 4.368 -0.071 RESID 191 (A): H 7.973 7.973 7.241 0.732 RESID 192 (A): N 121.365 121.365 119.966 1.399 RESID 192 (A): HA 4.017 4.017 4.045 -0.028 RESID 192 (A): H 9.258 9.258 7.957 1.301 RESID 193 (T): N 117.027 117.027 113.008 4.019 RESID 193 (T): HA 3.825 3.825 3.931 -0.106 RESID 193 (T): H 8.209 8.209 7.875 0.334 RESID 194 (H): N 120.231 120.231 122.599 -2.368 RESID 194 (H): HA 4.233 4.233 4.521 -0.288 RESID 194 (H): H 7.805 7.805 7.764 0.041 RESID 195 (A): N 121.346 121.346 121.613 -0.267 RESID 195 (A): HA 4.180 4.180 4.113 0.067 RESID 195 (A): H 8.693 8.693 8.009 0.684 RESID 196 (L): N 114.951 114.951 116.445 -1.494 RESID 196 (L): HA 4.158 4.158 4.292 -0.134 RESID 196 (L): H 8.714 8.714 7.569 1.145 RESID 197 (G): N 107.954 107.954 106.806 1.148 RESID 197 (G): H 7.540 7.540 7.948 -0.408 RESID 198 (H): N 121.996 121.996 118.629 3.367 RESID 198 (H): HA 4.809 4.809 4.684 0.125 RESID 198 (H): H 7.205 7.205 7.318 -0.113 RESID 199 (S): N 118.570 118.570 114.051 4.519 RESID 199 (S): HA 4.448 4.448 4.389 0.059 RESID 199 (S): H 7.886 7.886 8.278 -0.392 RESID 200 (L): N 114.779 114.779 118.013 -3.234 RESID 200 (L): H 7.106 7.106 8.065 -0.959 RESID 201 (G): N 108.350 108.350 105.858 2.492 RESID 201 (G): H 8.213 8.213 7.214 0.999 RESID 202 (M): N 119.623 119.623 119.863 -0.240 RESID 202 (M): HA 4.484 4.484 4.541 -0.057 RESID 202 (M): H 8.189 8.189 7.349 0.840 RESID 203 (G): N 109.770 109.770 107.295 2.475 RESID 203 (G): H 8.413 8.413 8.323 0.090 RESID 204 (H): N 115.793 115.793 117.133 -1.340 RESID 204 (H): HA 5.374 5.374 4.853 0.521 RESID 204 (H): H 8.383 8.383 8.381 0.002 RESID 205 (S): N 115.497 115.497 115.579 -0.082 RESID 205 (S): HA 4.721 4.721 4.695 0.026 RESID 205 (S): H 7.223 7.223 8.186 -0.963 RESID 206 (S): N 119.268 119.268 118.586 0.682 RESID 206 (S): HA 3.721 3.721 4.637 -0.916 RESID 206 (S): H 8.290 8.290 9.014 -0.724 RESID 207 (D): N 126.656 126.656 122.572 4.084 RESID 207 (D): H 8.541 8.541 7.721 0.821 RESID 209 (N): N 115.911 115.911 113.185 2.726 RESID 209 (N): HA 4.616 4.616 4.547 0.069 RESID 209 (N): H 8.374 8.374 7.953 0.421 RESID 210 (A): N 124.929 124.929 121.784 3.145 RESID 210 (A): HA 4.154 4.154 4.531 -0.377 RESID 210 (A): H 8.182 8.182 7.590 0.592 RESID 211 (V): N 130.383 130.383 124.615 5.768 RESID 211 (V): HA 4.250 4.250 3.615 0.635 RESID 211 (V): H 11.554 11.554 9.140 2.414 RESID 212 (M): N 113.319 113.319 115.734 -2.415 RESID 212 (M): H 7.741 7.741 8.743 -1.002 RESID 213 (Y): N 130.006 130.006 123.924 6.082 RESID 213 (Y): H 7.899 7.899 7.489 0.410 RESID 215 (T): N 104.747 104.747 106.436 -1.689 RESID 215 (T): HA 4.404 4.404 4.653 -0.249 RESID 215 (T): H 6.402 6.402 6.996 -0.594 RESID 216 (Y): N 124.699 124.699 121.604 3.095 RESID 216 (Y): H 8.341 8.341 8.871 -0.530 RESID 217 (G): N 116.288 116.288 113.466 2.822 RESID 217 (G): H 7.685 7.685 7.524 0.161 RESID 218 (N): N 119.920 119.920 117.245 2.675 RESID 218 (N): HA 4.620 4.620 4.502 0.118 RESID 218 (N): H 8.221 8.221 8.547 -0.326 RESID 219 (G): N 109.601 109.601 107.522 2.079 RESID 219 (G): H 8.072 8.072 7.508 0.564 RESID 220 (D): N 123.006 123.006 123.156 -0.150 RESID 220 (D): H 8.280 8.280 8.133 0.147 RESID 222 (Q): N 116.642 116.642 123.581 -6.939 RESID 222 (Q): H 8.215 8.215 8.713 -0.498 RESID 223 (N): N 118.361 118.361 116.524 1.837 RESID 223 (N): H 7.970 7.970 8.040 -0.070 RESID 225 (K): N 122.215 122.215 125.330 -3.115 RESID 225 (K): HA 4.416 4.416 4.696 -0.280 RESID 225 (K): H 7.656 7.656 7.977 -0.321 RESID 226 (L): N 119.165 119.165 124.723 -5.558 RESID 226 (L): HA 4.088 4.088 4.394 -0.306 RESID 226 (L): H 7.984 7.984 8.384 -0.400 RESID 227 (S): N 120.520 120.520 119.172 1.348 RESID 227 (S): HA 4.676 4.676 4.437 0.239 RESID 227 (S): H 9.646 9.646 9.501 0.145 RESID 228 (Q): HA 4.674 4.674 4.132 0.542 RESID 229 (D): HA 4.374 4.374 4.358 0.016 RESID 229 (D): H 8.113 8.113 7.884 0.229 RESID 230 (D): N 119.878 119.878 119.163 0.715 RESID 230 (D): HA 4.338 4.338 4.537 -0.199 RESID 230 (D): H 7.397 7.397 7.837 -0.440 RESID 231 (I): N 120.389 120.389 121.124 -0.735 RESID 231 (I): HA 3.655 3.655 3.699 -0.044 RESID 231 (I): H 8.100 8.100 8.093 0.007 RESID 232 (K): N 119.084 119.084 120.312 -1.228 RESID 232 (K): HA 4.095 4.095 3.970 0.125 RESID 232 (K): H 8.581 8.581 8.526 0.055 RESID 233 (G): N 106.424 106.424 107.359 -0.935 RESID 233 (G): H 8.061 8.061 7.783 0.278 RESID 234 (I): N 125.166 125.166 121.484 3.682 RESID 234 (I): H 8.517 8.517 7.860 0.657 RESID 235 (Q): N 122.969 122.969 119.758 3.211 RESID 235 (Q): HA 4.381 4.381 4.077 0.304 RESID 235 (Q): H 8.291 8.291 8.118 0.173 RESID 236 (K): N 123.770 123.770 119.584 4.186 RESID 236 (K): H 8.035 8.035 7.545 0.490 RESID 237 (L): N 116.854 116.854 118.529 -1.675 RESID 237 (L): HA 3.959 3.959 3.934 0.025 RESID 237 (L): H 6.886 6.886 7.437 -0.551 RESID 238 (Y): N 112.132 112.132 115.619 -3.487 RESID 238 (Y): HA 4.626 4.626 4.658 -0.032 RESID 238 (Y): H 7.459 7.459 7.547 -0.088 RESID 239 (G): N 110.898 110.898 108.530 2.368 RESID 239 (G): H 8.442 8.442 7.343 1.099 RESID 240 (K): N 114.400 114.400 120.288 -5.888 RESID 240 (K): HA 4.804 4.804 4.440 0.364 RESID 240 (K): H 7.865 7.865 8.460 -0.595 RESID 241 (R): N 123.851 123.851 123.082 0.769 RESID 241 (R): H 7.760 7.760 8.549 -0.789 RESID 242 (S): N 135.647 135.647 118.235 17.412 RESID 242 (S): H 9.158 9.158 8.506 0.652 N HA C CA CB H RESID 4 (A): 6.525 ----- ----- ----- ----- -0.039 RESID 5 (G): 4.367 ----- ----- ----- ----- 0.854 RESID 6 (G): 1.110 ----- ----- ----- ----- 0.561 RESID 7 (M): 0.012 ----- ----- ----- ----- 0.597 RESID 8 (S): 1.382 -0.185 ----- ----- ----- 0.263 RESID 9 (E): -4.685 0.057 ----- ----- ----- -0.097 RESID 10 (L): 0.659 ----- ----- ----- ----- 0.510 RESID 11 (Q): 0.801 -0.106 ----- ----- ----- 0.042 RESID 12 (W): -1.336 ----- ----- ----- ----- 0.389 RESID 13 (E): 1.929 ----- ----- ----- ----- 0.273 RESID 14 (Q): 1.180 0.483 ----- ----- ----- 0.120 RESID 15 (A): 1.159 0.638 ----- ----- ----- 0.727 RESID 16 (Q): -0.373 -0.126 ----- ----- ----- 0.236 RESID 17 (D): 0.754 0.083 ----- ----- ----- 0.036 RESID 18 (Y): 4.293 ----- ----- ----- ----- 0.389 RESID 19 (L): -2.956 0.008 ----- ----- ----- 0.161 RESID 20 (K): 8.628 -0.201 ----- ----- ----- 1.068 RESID 21 (R): -0.303 -0.571 ----- ----- ----- 0.106 RESID 22 (F): -7.179 ----- ----- ----- ----- -0.005 RESID 23 (Y): 0.110 ----- ----- ----- ----- -0.468 RESID 24 (L): 0.567 -0.404 ----- ----- ----- -0.540 RESID 25 (Y): -4.184 -0.266 ----- ----- ----- -0.855 RESID 26 (D): 1.129 -0.323 ----- ----- ----- -0.355 RESID 28 (E): 1.015 -0.079 ----- ----- ----- 0.419 RESID 29 (T): 0.182 -0.136 ----- ----- ----- -1.057 RESID 30 (K): -0.626 -0.016 ----- ----- ----- 0.612 RESID 32 (A): -0.860 0.017 ----- ----- ----- -0.443 RESID 33 (N): -0.969 0.169 ----- ----- ----- 0.219 RESID 34 (S): -0.081 0.231 ----- ----- ----- 0.281 RESID 35 (L): 2.325 -0.571 ----- ----- ----- -0.556 RESID 36 (E): -0.640 -0.368 ----- ----- ----- 0.445 RESID 37 (A): -0.565 -0.120 ----- ----- ----- -0.076 RESID 38 (K): -0.168 0.217 ----- ----- ----- 0.127 RESID 39 (L): 3.629 -0.307 ----- ----- ----- 0.509 RESID 40 (K): -2.930 0.399 ----- ----- ----- 0.499 RESID 41 (E): 0.961 0.038 ----- ----- ----- 0.014 RESID 42 (M): 4.062 -0.423 ----- ----- ----- -0.648 RESID 43 (Q): 1.755 -0.271 ----- ----- ----- 0.380 RESID 44 (K): -1.021 -0.096 ----- ----- ----- 0.783 RESID 45 (F): 1.959 -0.436 ----- ----- ----- 0.207 RESID 46 (F): -2.716 0.343 ----- ----- ----- 0.462 RESID 47 (G): 3.796 ----- ----- ----- ----- 0.122 RESID 48 (L): 0.226 ----- ----- ----- ----- 1.036 RESID 49 (P): ----- -0.126 ----- ----- ----- ----- RESID 50 (I): 5.446 ----- ----- ----- ----- 0.765 RESID 51 (T): -1.800 ----- ----- ----- ----- -0.387 RESID 52 (G): -0.831 ----- ----- ----- ----- 0.197 RESID 53 (M): -4.059 -0.709 ----- ----- ----- 0.344 RESID 54 (L): -5.146 -0.934 ----- ----- ----- -0.517 RESID 55 (N): -2.501 0.016 ----- ----- ----- -2.111 RESID 56 (S): 6.329 0.092 ----- ----- ----- 0.268 RESID 57 (R): 1.797 0.211 ----- ----- ----- -0.731 RESID 58 (V): 2.371 0.822 ----- ----- ----- -0.020 RESID 59 (I): 0.964 -0.564 ----- ----- ----- -0.309 RESID 60 (E): -1.602 ----- ----- ----- ----- -0.148 RESID 61 (I): 2.878 -0.445 ----- ----- ----- -0.105 RESID 62 (M): 5.174 -0.880 ----- ----- ----- 0.224 RESID 63 (Q): -0.778 -0.048 ----- ----- ----- -0.006 RESID 64 (K): 0.390 0.104 ----- ----- ----- 0.133 RESID 66 (R): -4.070 -0.208 ----- ----- ----- 0.106 RESID 67 (C): 0.829 -0.142 ----- ----- ----- -1.393 RESID 68 (G): -1.188 ----- ----- ----- ----- 0.859 RESID 69 (V): 10.651 -0.922 ----- ----- ----- 1.869 RESID 71 (D): -2.130 -0.048 ----- ----- ----- -0.397 RESID 72 (V): -4.215 1.306 ----- ----- ----- -0.883 RESID 73 (A): -2.152 -0.005 ----- ----- ----- 1.578 RESID 74 (E): -1.878 -0.150 ----- ----- ----- 0.325 RESID 75 (Y): -0.376 -0.246 ----- ----- ----- 0.507 RESID 76 (S): -2.400 ----- ----- ----- ----- -1.034 RESID 77 (L): 0.651 0.042 ----- ----- ----- -0.716 RESID 78 (F): -4.466 0.177 ----- ----- ----- -0.386 RESID 79 (P): ----- 0.070 ----- ----- ----- ----- RESID 80 (N): -1.957 -0.164 ----- ----- ----- -0.268 RESID 81 (S): ----- -0.338 ----- ----- ----- ----- RESID 83 (K): 0.877 -0.505 ----- ----- ----- -0.012 RESID 84 (W): -0.603 -0.726 ----- ----- ----- -0.674 RESID 85 (T): -4.195 0.281 ----- ----- ----- 0.982 RESID 86 (S): 1.249 0.343 ----- ----- ----- 1.143 RESID 87 (K): -4.047 -0.001 ----- ----- ----- -0.458 RESID 88 (V): 5.473 0.176 ----- ----- ----- -0.066 RESID 89 (V): 6.135 -0.407 ----- ----- ----- -0.251 RESID 90 (T): -1.566 0.195 ----- ----- ----- 0.443 RESID 91 (Y): -4.957 -0.066 ----- ----- ----- -0.679 RESID 92 (R): -3.735 -0.341 ----- ----- ----- -0.429 RESID 93 (I): 0.711 0.073 ----- ----- ----- -0.208 RESID 94 (V): 4.056 -0.405 ----- ----- ----- 0.569 RESID 95 (S): -2.167 -0.260 ----- ----- ----- -0.225 RESID 96 (Y): 0.577 ----- ----- ----- ----- 0.007 RESID 98 (R): 1.107 0.219 ----- ----- ----- 0.487 RESID 99 (D): 1.798 -0.158 ----- ----- ----- 1.169 RESID 100 (L): -4.517 0.195 ----- ----- ----- -0.711 RESID 102 (H): ----- 0.215 ----- ----- ----- ----- RESID 103 (I): 1.402 0.355 ----- ----- ----- 0.338 RESID 104 (T): 6.447 -0.153 ----- ----- ----- -0.985 RESID 105 (V): 0.891 -0.140 ----- ----- ----- -0.066 RESID 106 (D): 0.700 ----- ----- ----- ----- 0.302 RESID 107 (R): 2.572 -0.054 ----- ----- ----- 0.612 RESID 108 (L): 0.989 0.219 ----- ----- ----- 0.790 RESID 109 (V): 0.928 -0.086 ----- ----- ----- 0.750 RESID 110 (S): -2.168 0.351 ----- ----- ----- -0.327 RESID 111 (K): 0.983 0.027 ----- ----- ----- 0.238 RESID 112 (A): 2.371 0.302 ----- ----- ----- 0.373 RESID 113 (L): -2.021 0.074 ----- ----- ----- 0.413 RESID 114 (N): 0.392 0.037 ----- ----- ----- 0.577 RESID 115 (M): 2.683 -0.009 ----- ----- ----- 0.335 RESID 116 (W): -1.247 0.121 ----- ----- ----- -0.592 RESID 117 (G): 0.347 ----- ----- ----- ----- 0.910 RESID 118 (K): -0.837 -0.150 ----- ----- ----- 0.478 RESID 119 (E): -3.751 0.378 ----- ----- ----- -0.175 RESID 120 (I): -4.304 0.388 ----- ----- ----- 0.151 RESID 121 (P): ----- 0.089 ----- ----- ----- ----- RESID 122 (L): -2.085 -0.578 ----- ----- ----- -1.134 RESID 123 (H): 0.841 -0.291 ----- ----- ----- -0.710 RESID 124 (F): 0.481 0.995 ----- ----- ----- 0.714 RESID 125 (R): 0.320 -0.009 ----- ----- ----- -0.381 RESID 126 (K): 3.296 -0.092 ----- ----- ----- -0.038 RESID 127 (V): -1.608 0.415 ----- ----- ----- 0.181 RESID 128 (V): -2.463 -0.114 ----- ----- ----- 0.108 RESID 129 (W): 0.544 -0.016 ----- ----- ----- -0.340 RESID 130 (G): -4.043 ----- ----- ----- ----- 0.361 RESID 131 (T): 3.765 -0.070 ----- ----- ----- 0.214 RESID 132 (A): -0.591 0.073 ----- ----- ----- -0.375 RESID 133 (D): 1.642 -0.241 ----- ----- ----- -0.409 RESID 134 (I): 3.058 0.006 ----- ----- ----- 0.268 RESID 135 (M): -0.901 0.127 ----- ----- ----- -1.739 RESID 136 (I): 1.282 0.541 ----- ----- ----- 0.224 RESID 137 (G): -1.212 ----- ----- ----- ----- -0.414 RESID 138 (F): 0.690 0.500 ----- ----- ----- -0.970 RESID 139 (A): -2.129 0.075 ----- ----- ----- -0.230 RESID 140 (R): -0.112 0.259 ----- ----- ----- 0.021 RESID 141 (G): 1.961 ----- ----- ----- ----- 0.614 RESID 143 (H): 5.983 ----- ----- ----- ----- 1.015 RESID 145 (D): -0.047 0.318 ----- ----- ----- -1.159 RESID 146 (S): ----- -0.171 ----- ----- ----- 0.957 RESID 147 (Y): -1.046 0.571 ----- ----- ----- -1.292 RESID 149 (F): 0.314 ----- ----- ----- ----- -0.742 RESID 150 (D): 1.567 0.416 ----- ----- ----- -0.371 RESID 151 (G): 3.500 ----- ----- ----- ----- 0.371 RESID 152 (P): ----- -0.353 ----- ----- ----- ----- RESID 153 (G): 2.732 ----- ----- ----- ----- 2.794 RESID 154 (N): -3.792 -0.267 ----- ----- ----- 0.758 RESID 155 (T): 3.173 1.520 ----- ----- ----- 0.915 RESID 156 (L): -2.041 0.329 ----- ----- ----- 0.144 RESID 157 (A): -0.221 -0.226 ----- ----- ----- -0.085 RESID 158 (H): -4.396 -0.429 ----- ----- ----- -0.156 RESID 159 (A): -2.880 -0.464 ----- ----- ----- -2.147 RESID 160 (F): -2.137 -0.167 ----- ----- ----- -0.733 RESID 161 (A): -0.818 0.057 ----- ----- ----- -0.342 RESID 162 (P): ----- -1.681 ----- ----- ----- ----- RESID 163 (G): -3.712 ----- ----- ----- ----- -1.849 RESID 165 (G): ----- ----- ----- ----- ----- 0.339 RESID 166 (L): ----- -0.208 ----- ----- ----- ----- RESID 167 (G): -1.971 ----- ----- ----- ----- 0.685 RESID 168 (G): 13.206 ----- ----- ----- ----- -0.812 RESID 169 (D): 2.012 ----- ----- ----- ----- 0.792 RESID 170 (A): -1.079 -0.232 ----- ----- ----- 0.430 RESID 171 (H): 0.962 0.847 ----- ----- ----- -0.113 RESID 172 (F): -2.765 ----- ----- ----- ----- 0.005 RESID 173 (D): 3.298 -1.281 ----- ----- ----- -0.964 RESID 174 (E): 5.299 ----- ----- ----- ----- 0.457 RESID 175 (D): -2.150 0.207 ----- ----- ----- 0.474 RESID 176 (E): -3.158 ----- ----- ----- ----- -0.886 RESID 177 (R): -2.424 0.434 ----- ----- ----- -0.767 RESID 178 (W): 5.578 -0.777 ----- ----- ----- 0.506 RESID 179 (T): 0.147 0.258 ----- ----- ----- 0.167 RESID 180 (D): -1.241 -0.432 ----- ----- ----- -0.275 RESID 181 (G): 1.866 ----- ----- ----- ----- 0.454 RESID 182 (S): -0.701 0.071 ----- ----- ----- 0.023 RESID 183 (S): 2.570 ----- ----- ----- ----- -0.562 RESID 184 (L): -0.935 -0.024 ----- ----- ----- 0.053 RESID 185 (G): 3.950 ----- ----- ----- ----- 0.693 RESID 186 (I): 1.909 0.046 ----- ----- ----- 1.132 RESID 187 (N): 1.887 -0.385 ----- ----- ----- 0.664 RESID 188 (F): 2.962 0.111 ----- ----- ----- 0.300 RESID 189 (L): -2.811 0.156 ----- ----- ----- 0.093 RESID 191 (A): -0.138 -0.071 ----- ----- ----- 0.732 RESID 192 (A): 1.399 -0.028 ----- ----- ----- 1.301 RESID 193 (T): 4.019 -0.106 ----- ----- ----- 0.334 RESID 194 (H): -2.368 -0.288 ----- ----- ----- 0.041 RESID 195 (A): -0.267 0.067 ----- ----- ----- 0.684 RESID 196 (L): -1.494 -0.134 ----- ----- ----- 1.145 RESID 197 (G): 1.148 ----- ----- ----- ----- -0.408 RESID 198 (H): 3.367 0.125 ----- ----- ----- -0.113 RESID 199 (S): 4.519 0.059 ----- ----- ----- -0.392 RESID 200 (L): -3.234 ----- ----- ----- ----- -0.959 RESID 201 (G): 2.492 ----- ----- ----- ----- 0.999 RESID 202 (M): -0.240 -0.057 ----- ----- ----- 0.840 RESID 203 (G): 2.475 ----- ----- ----- ----- 0.090 RESID 204 (H): -1.340 0.521 ----- ----- ----- 0.002 RESID 205 (S): -0.082 0.026 ----- ----- ----- -0.963 RESID 206 (S): 0.682 -0.916 ----- ----- ----- -0.724 RESID 207 (D): 4.084 ----- ----- ----- ----- 0.821 RESID 209 (N): 2.726 0.069 ----- ----- ----- 0.421 RESID 210 (A): 3.145 -0.377 ----- ----- ----- 0.592 RESID 211 (V): 5.768 0.635 ----- ----- ----- 2.414 RESID 212 (M): -2.415 ----- ----- ----- ----- -1.002 RESID 213 (Y): 6.082 ----- ----- ----- ----- 0.410 RESID 215 (T): -1.689 -0.249 ----- ----- ----- -0.594 RESID 216 (Y): 3.095 ----- ----- ----- ----- -0.530 RESID 217 (G): 2.822 ----- ----- ----- ----- 0.161 RESID 218 (N): 2.675 0.118 ----- ----- ----- -0.326 RESID 219 (G): 2.079 ----- ----- ----- ----- 0.564 RESID 220 (D): -0.150 ----- ----- ----- ----- 0.147 RESID 222 (Q): -6.939 ----- ----- ----- ----- -0.498 RESID 223 (N): 1.837 ----- ----- ----- ----- -0.070 RESID 225 (K): -3.115 -0.280 ----- ----- ----- -0.321 RESID 226 (L): -5.558 -0.306 ----- ----- ----- -0.400 RESID 227 (S): 1.348 0.239 ----- ----- ----- 0.145 RESID 228 (Q): ----- 0.542 ----- ----- ----- ----- RESID 229 (D): ----- 0.016 ----- ----- ----- 0.229 RESID 230 (D): 0.715 -0.199 ----- ----- ----- -0.440 RESID 231 (I): -0.735 -0.044 ----- ----- ----- 0.007 RESID 232 (K): -1.228 0.125 ----- ----- ----- 0.055 RESID 233 (G): -0.935 ----- ----- ----- ----- 0.278 RESID 234 (I): 3.682 ----- ----- ----- ----- 0.657 RESID 235 (Q): 3.211 0.304 ----- ----- ----- 0.173 RESID 236 (K): 4.186 ----- ----- ----- ----- 0.490 RESID 237 (L): -1.675 0.025 ----- ----- ----- -0.551 RESID 238 (Y): -3.487 -0.032 ----- ----- ----- -0.088 RESID 239 (G): 2.368 ----- ----- ----- ----- 1.099 RESID 240 (K): -5.888 0.364 ----- ----- ----- -0.595 RESID 241 (R): 0.769 ----- ----- ----- ----- -0.789 RESID 242 (S): 17.412 ----- ----- ----- ----- 0.652 DATA CS_STAT_INFO N RMS: 3.307 ppm Count: 212 Average Difference: -0.408 +/- 3.290 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 205 Average Difference: 0.027 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.691 ppm Count: 215 Average Difference: -0.058 +/- 0.690 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 122.929 -1.239 RESID 3 (E): H 8.332 8.332 8.993 -0.661 RESID 4 (A): N 124.526 124.526 120.269 4.257 RESID 4 (A): H 8.111 8.111 8.288 -0.177 RESID 5 (G): N 108.229 108.229 105.491 2.738 RESID 5 (G): H 8.286 8.286 8.080 0.206 RESID 6 (G): N 108.867 108.867 108.667 0.200 RESID 6 (G): H 8.239 8.239 7.600 0.639 RESID 7 (M): N 119.984 119.984 120.502 -0.518 RESID 7 (M): H 8.044 8.044 7.476 0.568 RESID 8 (S): N 118.771 118.771 119.533 -0.762 RESID 8 (S): HA 4.239 4.239 4.440 -0.201 RESID 8 (S): H 8.738 8.738 8.449 0.289 RESID 9 (E): N 122.551 122.551 128.137 -5.586 RESID 9 (E): HA 4.252 4.252 4.037 0.215 RESID 9 (E): H 8.919 8.919 8.882 0.037 RESID 10 (L): N 120.638 120.638 120.082 0.556 RESID 10 (L): H 8.017 8.017 7.388 0.629 RESID 11 (Q): N 119.889 119.889 119.070 0.819 RESID 11 (Q): HA 4.134 4.134 3.985 0.149 RESID 11 (Q): H 7.807 7.807 7.927 -0.120 RESID 12 (W): N 120.951 120.951 119.608 1.343 RESID 12 (W): H 8.202 8.202 7.871 0.331 RESID 13 (E): N 121.870 121.870 119.566 2.304 RESID 13 (E): H 8.436 8.436 7.606 0.830 RESID 14 (Q): N 120.646 120.646 119.376 1.270 RESID 14 (Q): HA 4.169 4.169 3.835 0.334 RESID 14 (Q): H 8.159 8.159 8.088 0.071 RESID 15 (A): N 123.216 123.216 121.516 1.700 RESID 15 (A): HA 4.338 4.338 3.761 0.577 RESID 15 (A): H 8.355 8.355 7.456 0.899 RESID 16 (Q): N 117.766 117.766 117.894 -0.128 RESID 16 (Q): HA 3.705 3.705 3.904 -0.199 RESID 16 (Q): H 8.440 8.440 8.125 0.315 RESID 17 (D): N 120.090 120.090 119.548 0.542 RESID 17 (D): HA 4.463 4.463 4.453 0.010 RESID 17 (D): H 7.899 7.899 7.937 -0.038 RESID 18 (Y): N 122.296 122.296 119.097 3.199 RESID 18 (Y): H 8.264 8.264 8.418 -0.154 RESID 19 (L): N 117.675 117.675 120.298 -2.623 RESID 19 (L): HA 4.125 4.125 4.178 -0.053 RESID 19 (L): H 8.687 8.687 8.296 0.391 RESID 20 (K): N 124.620 124.620 118.091 6.529 RESID 20 (K): HA 4.143 4.143 4.315 -0.172 RESID 20 (K): H 8.790 8.790 7.793 0.997 RESID 21 (R): N 117.608 117.608 117.638 -0.030 RESID 21 (R): HA 3.697 3.697 4.172 -0.475 RESID 21 (R): H 7.835 7.835 7.509 0.326 RESID 22 (F): N 112.136 112.136 117.297 -5.161 RESID 22 (F): H 8.003 8.003 7.959 0.044 RESID 23 (Y): N 116.244 116.244 116.806 -0.562 RESID 23 (Y): H 7.678 7.678 8.557 -0.879 RESID 24 (L): N 115.582 115.582 115.918 -0.336 RESID 24 (L): HA 4.135 4.135 4.723 -0.588 RESID 24 (L): H 7.238 7.238 7.934 -0.696 RESID 25 (Y): N 119.996 119.996 124.903 -4.907 RESID 25 (Y): HA 4.405 4.405 4.555 -0.150 RESID 25 (Y): H 7.826 7.826 8.683 -0.857 RESID 26 (D): N 129.292 129.292 127.662 1.630 RESID 26 (D): HA 4.461 4.461 4.643 -0.182 RESID 26 (D): H 8.121 8.121 8.370 -0.249 RESID 28 (E): N 122.115 122.115 120.825 1.290 RESID 28 (E): HA 4.281 4.281 4.207 0.074 RESID 28 (E): H 8.262 8.262 7.900 0.362 RESID 29 (T): N 114.171 114.171 113.008 1.163 RESID 29 (T): HA 4.222 4.222 4.314 -0.092 RESID 29 (T): H 7.496 7.496 7.663 -0.167 RESID 30 (K): N 123.019 123.019 123.526 -0.507 RESID 30 (K): HA 4.218 4.218 4.461 -0.243 RESID 30 (K): H 8.154 8.154 7.464 0.690 RESID 32 (A): N 126.481 126.481 128.953 -2.472 RESID 32 (A): HA 4.250 4.250 4.063 0.187 RESID 32 (A): H 8.424 8.424 8.968 -0.544 RESID 33 (N): N 116.834 116.834 116.086 0.748 RESID 33 (N): HA 4.698 4.698 4.594 0.104 RESID 33 (N): H 8.312 8.312 8.353 -0.041 RESID 34 (S): N 116.960 116.960 116.451 0.509 RESID 34 (S): HA 4.522 4.522 4.374 0.148 RESID 34 (S): H 8.112 8.112 7.813 0.299 RESID 35 (L): N 125.335 125.335 124.217 1.118 RESID 35 (L): HA 3.551 3.551 4.134 -0.583 RESID 35 (L): H 8.324 8.324 8.289 0.035 RESID 36 (E): N 119.302 119.302 119.970 -0.668 RESID 36 (E): HA 3.943 3.943 4.056 -0.113 RESID 36 (E): H 8.239 8.239 8.115 0.124 RESID 37 (A): N 120.683 120.683 120.911 -0.228 RESID 37 (A): HA 4.047 4.047 4.142 -0.095 RESID 37 (A): H 7.898 7.898 7.572 0.326 RESID 38 (K): N 119.470 119.470 118.914 0.556 RESID 38 (K): HA 4.333 4.333 4.158 0.175 RESID 38 (K): H 8.217 8.217 7.706 0.511 RESID 39 (L): N 122.664 122.664 119.644 3.020 RESID 39 (L): HA 3.914 3.914 3.885 0.029 RESID 39 (L): H 8.658 8.658 8.655 0.003 RESID 40 (K): N 118.301 118.301 119.137 -0.836 RESID 40 (K): HA 4.673 4.673 3.962 0.711 RESID 40 (K): H 8.221 8.221 7.523 0.698 RESID 41 (E): N 121.462 121.462 119.976 1.486 RESID 41 (E): HA 4.068 4.068 4.134 -0.066 RESID 41 (E): H 7.736 7.736 8.040 -0.304 RESID 42 (M): N 123.761 123.761 119.891 3.870 RESID 42 (M): HA 4.046 4.046 4.539 -0.493 RESID 42 (M): H 7.672 7.672 7.506 0.166 RESID 43 (Q): N 120.035 120.035 118.628 1.407 RESID 43 (Q): HA 3.796 3.796 4.100 -0.304 RESID 43 (Q): H 8.904 8.904 7.925 0.979 RESID 44 (K): N 119.131 119.131 119.285 -0.154 RESID 44 (K): HA 4.052 4.052 4.168 -0.116 RESID 44 (K): H 8.511 8.511 8.480 0.031 RESID 45 (F): N 123.544 123.544 120.415 3.129 RESID 45 (F): HA 3.850 3.850 4.297 -0.447 RESID 45 (F): H 8.438 8.438 7.706 0.732 RESID 46 (F): N 112.789 112.789 116.160 -3.371 RESID 46 (F): HA 4.582 4.582 3.917 0.665 RESID 46 (F): H 8.273 8.273 7.823 0.450 RESID 47 (G): N 110.408 110.408 105.046 5.362 RESID 47 (G): H 7.922 7.922 7.500 0.422 RESID 48 (L): N 121.853 121.853 121.978 -0.125 RESID 48 (L): H 8.747 8.747 7.451 1.296 RESID 49 (P): HA 4.201 4.201 4.438 -0.237 RESID 50 (I): N 127.000 127.000 122.250 4.750 RESID 50 (I): H 8.529 8.529 7.612 0.917 RESID 51 (T): N 116.519 116.519 116.925 -0.406 RESID 51 (T): H 7.980 7.980 8.317 -0.337 RESID 52 (G): N 112.725 112.725 112.454 0.271 RESID 52 (G): H 9.483 9.483 9.494 -0.011 RESID 53 (M): N 116.735 116.735 120.047 -3.312 RESID 53 (M): HA 4.044 4.044 4.763 -0.719 RESID 53 (M): H 7.969 7.969 8.017 -0.048 RESID 54 (L): N 122.602 122.602 128.170 -5.568 RESID 54 (L): HA 3.706 3.706 4.617 -0.911 RESID 54 (L): H 7.926 7.926 8.566 -0.640 RESID 55 (N): N 115.755 115.755 119.853 -4.098 RESID 55 (N): HA 4.740 4.740 4.735 0.005 RESID 55 (N): H 6.555 6.555 8.948 -2.393 RESID 56 (S): N 121.450 121.450 116.929 4.521 RESID 56 (S): HA 4.662 4.662 4.805 -0.143 RESID 56 (S): H 8.205 8.205 7.796 0.409 RESID 57 (R): N 123.219 123.219 120.300 2.919 RESID 57 (R): HA 4.206 4.206 4.081 0.125 RESID 57 (R): H 7.883 7.883 8.573 -0.690 RESID 58 (V): N 118.843 118.843 116.947 1.896 RESID 58 (V): HA 3.300 3.300 2.314 0.986 RESID 58 (V): H 7.594 7.594 7.694 -0.100 RESID 59 (I): N 119.212 119.212 117.425 1.787 RESID 59 (I): HA 3.469 3.469 4.187 -0.718 RESID 59 (I): H 7.326 7.326 7.713 -0.387 RESID 60 (E): N 119.544 119.544 120.777 -1.233 RESID 60 (E): H 7.880 7.880 7.708 0.172 RESID 61 (I): N 118.812 118.812 115.040 3.772 RESID 61 (I): HA 3.442 3.442 3.853 -0.411 RESID 61 (I): H 7.217 7.217 7.187 0.030 RESID 62 (M): N 120.202 120.202 116.968 3.234 RESID 62 (M): HA 3.419 3.419 4.106 -0.687 RESID 62 (M): H 7.820 7.820 7.631 0.189 RESID 63 (Q): N 116.274 116.274 114.939 1.335 RESID 63 (Q): HA 4.241 4.241 4.280 -0.039 RESID 63 (Q): H 7.442 7.442 8.221 -0.779 RESID 64 (K): N 121.450 121.450 119.985 1.465 RESID 64 (K): HA 4.499 4.499 4.421 0.078 RESID 64 (K): H 7.474 7.474 7.301 0.173 RESID 66 (R): N 113.173 113.173 122.898 -9.725 RESID 66 (R): HA 4.439 4.439 4.693 -0.254 RESID 66 (R): H 8.151 8.151 7.924 0.227 RESID 67 (C): N 121.794 121.794 120.927 0.867 RESID 67 (C): HA 4.420 4.420 4.842 -0.422 RESID 67 (C): H 7.709 7.709 9.017 -1.308 RESID 68 (G): N 116.255 116.255 117.331 -1.076 RESID 68 (G): H 9.707 9.707 8.989 0.718 RESID 69 (V): N 126.541 126.541 115.625 10.916 RESID 69 (V): HA 3.807 3.807 4.755 -0.948 RESID 69 (V): H 9.118 9.118 7.323 1.795 RESID 71 (D): N 119.114 119.114 120.849 -1.735 RESID 71 (D): HA 4.483 4.483 4.685 -0.202 RESID 71 (D): H 8.067 8.067 8.439 -0.372 RESID 72 (V): N 112.988 112.988 117.292 -4.304 RESID 72 (V): HA 4.281 4.281 3.587 0.694 RESID 72 (V): H 6.438 6.438 7.532 -1.094 RESID 73 (A): N 125.902 125.902 129.620 -3.718 RESID 73 (A): HA 4.267 4.267 4.283 -0.016 RESID 73 (A): H 8.171 8.171 6.561 1.610 RESID 74 (E): N 120.835 120.835 121.910 -1.075 RESID 74 (E): HA 4.083 4.083 4.294 -0.211 RESID 74 (E): H 8.385 8.385 8.095 0.290 RESID 75 (Y): N 121.820 121.820 119.323 2.497 RESID 75 (Y): HA 4.394 4.394 4.787 -0.393 RESID 75 (Y): H 8.102 8.102 7.454 0.648 RESID 76 (S): N 117.881 117.881 118.272 -0.391 RESID 76 (S): H 7.718 7.718 8.808 -1.090 RESID 77 (L): N 123.835 123.835 121.609 2.226 RESID 77 (L): HA 4.092 4.092 4.137 -0.045 RESID 77 (L): H 8.033 8.033 8.733 -0.700 RESID 78 (F): N 118.893 118.893 124.293 -5.400 RESID 78 (F): HA 4.845 4.845 4.619 0.226 RESID 78 (F): H 7.822 7.822 7.513 0.309 RESID 79 (P): HA 4.331 4.331 4.010 0.321 RESID 80 (N): N 118.184 118.184 119.973 -1.789 RESID 80 (N): HA 4.680 4.680 4.695 -0.015 RESID 80 (N): H 8.106 8.106 8.045 0.061 RESID 81 (S): HA 4.636 4.636 4.943 -0.307 RESID 83 (K): N 114.696 114.696 115.578 -0.882 RESID 83 (K): HA 4.223 4.223 4.522 -0.299 RESID 83 (K): H 7.361 7.361 7.459 -0.098 RESID 84 (W): N 122.459 122.459 122.474 -0.015 RESID 84 (W): HA 4.003 4.003 4.655 -0.652 RESID 84 (W): H 8.020 8.020 8.578 -0.558 RESID 85 (T): N 113.482 113.482 118.561 -5.079 RESID 85 (T): HA 4.586 4.586 4.383 0.203 RESID 85 (T): H 8.833 8.833 8.240 0.593 RESID 86 (S): N 117.316 117.316 116.273 1.043 RESID 86 (S): HA 4.665 4.665 4.200 0.465 RESID 86 (S): H 7.724 7.724 7.095 0.629 RESID 87 (K): N 120.411 120.411 123.517 -3.106 RESID 87 (K): HA 4.139 4.139 4.158 -0.019 RESID 87 (K): H 8.312 8.312 8.692 -0.380 RESID 88 (V): N 117.674 117.674 111.288 6.386 RESID 88 (V): HA 4.651 4.651 4.528 0.123 RESID 88 (V): H 7.425 7.425 7.413 0.012 RESID 89 (V): N 131.493 131.493 126.590 4.903 RESID 89 (V): HA 4.141 4.141 4.740 -0.599 RESID 89 (V): H 8.574 8.574 9.027 -0.453 RESID 90 (T): N 118.245 118.245 118.849 -0.604 RESID 90 (T): HA 5.627 5.627 5.256 0.371 RESID 90 (T): H 9.021 9.021 8.657 0.364 RESID 91 (Y): N 118.267 118.267 119.906 -1.639 RESID 91 (Y): HA 5.674 5.674 5.704 -0.030 RESID 91 (Y): H 8.555 8.555 8.972 -0.417 RESID 92 (R): N 120.260 120.260 122.633 -2.373 RESID 92 (R): HA 4.646 4.646 4.759 -0.113 RESID 92 (R): H 8.513 8.513 8.273 0.240 RESID 93 (I): N 128.361 128.361 126.045 2.316 RESID 93 (I): HA 4.619 4.619 4.634 -0.015 RESID 93 (I): H 8.878 8.878 8.858 0.020 RESID 94 (V): N 126.374 126.374 122.499 3.875 RESID 94 (V): HA 4.000 4.000 4.125 -0.125 RESID 94 (V): H 9.492 9.492 8.191 1.302 RESID 95 (S): N 113.303 113.303 114.303 -1.000 RESID 95 (S): HA 4.705 4.705 4.784 -0.079 RESID 95 (S): H 7.431 7.431 7.512 -0.081 RESID 96 (Y): N 117.054 117.054 120.342 -3.288 RESID 96 (Y): H 8.255 8.255 8.192 0.063 RESID 98 (R): N 128.445 128.445 126.407 2.038 RESID 98 (R): HA 4.338 4.338 4.292 0.046 RESID 98 (R): H 8.964 8.964 8.806 0.158 RESID 99 (D): N 120.412 120.412 117.824 2.588 RESID 99 (D): HA 4.335 4.335 4.630 -0.295 RESID 99 (D): H 8.695 8.695 7.635 1.060 RESID 100 (L): N 116.851 116.851 118.151 -1.300 RESID 100 (L): HA 4.933 4.933 4.600 0.333 RESID 100 (L): H 6.902 6.902 7.269 -0.367 RESID 102 (H): HA 4.167 4.167 4.056 0.111 RESID 103 (I): N 115.469 115.469 115.127 0.342 RESID 103 (I): HA 4.173 4.173 3.838 0.335 RESID 103 (I): H 8.296 8.296 8.079 0.217 RESID 104 (T): N 119.413 119.413 113.791 5.622 RESID 104 (T): HA 4.019 4.019 4.013 0.006 RESID 104 (T): H 6.915 6.915 7.542 -0.627 RESID 105 (V): N 123.232 123.232 122.204 1.028 RESID 105 (V): HA 3.414 3.414 3.665 -0.251 RESID 105 (V): H 7.379 7.379 7.180 0.199 RESID 106 (D): N 120.160 120.160 119.433 0.727 RESID 106 (D): H 8.615 8.615 8.702 -0.087 RESID 107 (R): N 121.041 121.041 118.988 2.053 RESID 107 (R): HA 4.090 4.090 4.123 -0.033 RESID 107 (R): H 8.372 8.372 7.587 0.785 RESID 108 (L): N 121.644 121.644 120.709 0.935 RESID 108 (L): HA 4.253 4.253 4.008 0.245 RESID 108 (L): H 8.768 8.768 7.624 1.144 RESID 109 (V): N 120.347 120.347 119.849 0.498 RESID 109 (V): HA 3.371 3.371 3.230 0.141 RESID 109 (V): H 8.762 8.762 8.443 0.319 RESID 110 (S): N 112.949 112.949 114.183 -1.234 RESID 110 (S): HA 4.270 4.270 3.809 0.461 RESID 110 (S): H 7.605 7.605 8.345 -0.740 RESID 111 (K): N 122.434 122.434 120.892 1.542 RESID 111 (K): HA 4.042 4.042 4.033 0.009 RESID 111 (K): H 8.146 8.146 7.558 0.588 RESID 112 (A): N 124.099 124.099 122.059 2.040 RESID 112 (A): HA 4.077 4.077 3.639 0.438 RESID 112 (A): H 8.270 8.270 7.572 0.698 RESID 113 (L): N 116.251 116.251 118.609 -2.358 RESID 113 (L): HA 3.722 3.722 3.515 0.207 RESID 113 (L): H 8.019 8.019 7.741 0.278 RESID 114 (N): N 116.659 116.659 115.819 0.840 RESID 114 (N): HA 4.529 4.529 4.540 -0.011 RESID 114 (N): H 8.197 8.197 7.825 0.372 RESID 115 (M): N 122.118 122.118 118.577 3.541 RESID 115 (M): HA 4.013 4.013 4.273 -0.260 RESID 115 (M): H 7.918 7.918 7.364 0.554 RESID 116 (W): N 117.117 117.117 117.666 -0.549 RESID 116 (W): HA 4.510 4.510 4.440 0.070 RESID 116 (W): H 6.773 6.773 8.229 -1.456 RESID 117 (G): N 104.656 104.656 104.270 0.386 RESID 117 (G): H 9.305 9.305 7.975 1.330 RESID 118 (K): N 118.567 118.567 119.557 -0.990 RESID 118 (K): HA 4.177 4.177 4.320 -0.143 RESID 118 (K): H 7.947 7.947 7.271 0.676 RESID 119 (E): N 113.899 113.899 116.673 -2.774 RESID 119 (E): HA 4.808 4.808 4.470 0.338 RESID 119 (E): H 7.773 7.773 8.105 -0.332 RESID 120 (I): N 111.215 111.215 119.826 -8.611 RESID 120 (I): HA 5.321 5.321 4.665 0.656 RESID 120 (I): H 7.528 7.528 7.517 0.011 RESID 121 (P): HA 4.621 4.621 4.581 0.040 RESID 122 (L): N 121.481 121.481 119.052 2.429 RESID 122 (L): HA 4.292 4.292 4.585 -0.293 RESID 122 (L): H 6.815 6.815 7.816 -1.001 RESID 123 (H): N 120.769 120.769 117.661 3.108 RESID 123 (H): HA 4.592 4.592 4.849 -0.257 RESID 123 (H): H 7.709 7.709 8.272 -0.563 RESID 124 (F): N 120.530 120.530 119.113 1.417 RESID 124 (F): HA 5.812 5.812 5.228 0.584 RESID 124 (F): H 8.306 8.306 7.459 0.847 RESID 125 (R): N 123.891 123.891 123.923 -0.032 RESID 125 (R): HA 4.653 4.653 4.635 0.018 RESID 125 (R): H 8.408 8.408 8.806 -0.398 RESID 126 (K): N 130.178 130.178 127.943 2.235 RESID 126 (K): HA 3.361 3.361 3.959 -0.598 RESID 126 (K): H 8.468 8.468 8.709 -0.241 RESID 127 (V): N 125.180 125.180 128.543 -3.363 RESID 127 (V): HA 4.508 4.508 4.143 0.365 RESID 127 (V): H 8.679 8.679 8.586 0.093 RESID 128 (V): N 117.584 117.584 121.502 -3.918 RESID 128 (V): HA 4.286 4.286 4.280 0.006 RESID 128 (V): H 8.469 8.469 8.493 -0.024 RESID 129 (W): N 119.805 119.805 119.421 0.384 RESID 129 (W): HA 4.686 4.686 4.737 -0.051 RESID 129 (W): H 7.447 7.447 7.763 -0.316 RESID 130 (G): N 109.844 109.844 111.966 -2.122 RESID 130 (G): H 8.072 8.072 7.532 0.540 RESID 131 (T): N 116.125 116.125 111.962 4.163 RESID 131 (T): HA 4.123 4.123 4.265 -0.142 RESID 131 (T): H 8.196 8.196 7.993 0.203 RESID 132 (A): N 129.613 129.613 130.985 -1.372 RESID 132 (A): HA 4.511 4.511 4.480 0.031 RESID 132 (A): H 7.919 7.919 8.486 -0.567 RESID 133 (D): N 123.004 123.004 123.193 -0.189 RESID 133 (D): HA 4.442 4.442 4.573 -0.131 RESID 133 (D): H 8.248 8.248 8.374 -0.126 RESID 134 (I): N 125.478 125.478 122.201 3.277 RESID 134 (I): HA 4.093 4.093 4.181 -0.088 RESID 134 (I): H 8.804 8.804 8.333 0.471 RESID 135 (M): N 127.471 127.471 127.524 -0.053 RESID 135 (M): HA 5.194 5.194 5.129 0.065 RESID 135 (M): H 7.437 7.437 8.209 -0.772 RESID 136 (I): N 125.040 125.040 125.640 -0.600 RESID 136 (I): HA 5.577 5.577 4.391 1.186 RESID 136 (I): H 9.085 9.085 7.969 1.116 RESID 137 (G): N 112.059 112.059 113.680 -1.621 RESID 137 (G): H 8.568 8.568 8.522 0.046 RESID 138 (F): N 119.447 119.447 118.671 0.776 RESID 138 (F): HA 5.454 5.454 5.589 -0.135 RESID 138 (F): H 7.861 7.861 8.445 -0.584 RESID 139 (A): N 123.657 123.657 122.558 1.099 RESID 139 (A): HA 4.735 4.735 4.643 0.092 RESID 139 (A): H 8.939 8.939 8.930 0.009 RESID 140 (R): N 118.688 118.688 120.144 -1.456 RESID 140 (R): HA 5.074 5.074 4.660 0.414 RESID 140 (R): H 8.563 8.563 8.410 0.153 RESID 141 (G): N 108.964 108.964 107.378 1.586 RESID 141 (G): H 9.018 9.018 8.397 0.621 RESID 143 (H): N 120.218 120.218 112.973 7.245 RESID 143 (H): H 8.998 8.998 7.573 1.425 RESID 145 (D): N 117.684 117.684 119.517 -1.833 RESID 145 (D): HA 4.700 4.700 4.628 0.072 RESID 145 (D): H 7.088 7.088 8.842 -1.754 RESID 146 (S): HA 4.140 4.140 4.356 -0.216 RESID 146 (S): H 8.220 8.220 7.519 0.701 RESID 147 (Y): N 120.867 120.867 123.493 -2.626 RESID 147 (Y): HA 4.788 4.788 4.480 0.308 RESID 147 (Y): H 7.459 7.459 8.633 -1.174 RESID 149 (F): N 120.630 120.630 120.560 0.070 RESID 149 (F): H 8.018 8.018 8.585 -0.567 RESID 150 (D): N 115.626 115.626 116.920 -1.294 RESID 150 (D): HA 4.843 4.843 4.385 0.458 RESID 150 (D): H 7.543 7.543 7.807 -0.264 RESID 151 (G): N 110.700 110.700 109.325 1.375 RESID 151 (G): H 9.074 9.074 8.067 1.007 RESID 152 (P): HA 4.026 4.026 4.380 -0.354 RESID 153 (G): N 118.786 118.786 115.663 3.123 RESID 153 (G): H 11.385 11.385 8.141 3.244 RESID 154 (N): N 120.613 120.613 125.258 -4.645 RESID 154 (N): HA 4.198 4.198 4.285 -0.087 RESID 154 (N): H 9.225 9.225 8.560 0.665 RESID 155 (T): N 118.700 118.700 115.967 2.733 RESID 155 (T): HA 5.542 5.542 4.125 1.417 RESID 155 (T): H 9.519 9.519 8.550 0.969 RESID 156 (L): N 122.765 122.765 125.247 -2.482 RESID 156 (L): HA 4.942 4.942 4.528 0.414 RESID 156 (L): H 8.500 8.500 8.827 -0.327 RESID 157 (A): N 115.545 115.545 116.462 -0.917 RESID 157 (A): HA 5.007 5.007 4.680 0.327 RESID 157 (A): H 7.545 7.545 7.496 0.049 RESID 158 (H): N 111.868 111.868 116.096 -4.228 RESID 158 (H): HA 4.617 4.617 4.998 -0.381 RESID 158 (H): H 8.774 8.774 8.750 0.024 RESID 159 (A): N 118.565 118.565 122.272 -3.707 RESID 159 (A): HA 4.657 4.657 4.459 0.198 RESID 159 (A): H 6.114 6.114 8.246 -2.132 RESID 160 (F): N 118.042 118.042 120.460 -2.418 RESID 160 (F): HA 4.481 4.481 4.627 -0.146 RESID 160 (F): H 7.897 7.897 8.162 -0.265 RESID 161 (A): N 123.548 123.548 123.403 0.145 RESID 161 (A): HA 4.483 4.483 4.242 0.241 RESID 161 (A): H 8.089 8.089 8.253 -0.164 RESID 162 (P): HA 2.871 2.871 4.427 -1.556 RESID 163 (G): N 107.255 107.255 111.021 -3.766 RESID 163 (G): H 5.992 5.992 7.696 -1.704 RESID 165 (G): H 9.149 9.149 8.067 1.082 RESID 166 (L): HA 4.153 4.153 4.316 -0.163 RESID 167 (G): N 103.338 103.338 105.652 -2.314 RESID 167 (G): H 7.774 7.774 7.298 0.476 RESID 168 (G): N 121.031 121.031 108.126 12.905 RESID 168 (G): H 7.685 7.685 8.021 -0.336 RESID 169 (D): N 123.703 123.703 121.051 2.652 RESID 169 (D): H 8.578 8.578 7.580 0.998 RESID 170 (A): N 119.569 119.569 121.682 -2.113 RESID 170 (A): HA 4.704 4.704 4.452 0.252 RESID 170 (A): H 8.371 8.371 8.387 -0.016 RESID 171 (H): N 120.286 120.286 121.135 -0.849 RESID 171 (H): HA 5.730 5.730 4.674 1.056 RESID 171 (H): H 8.513 8.513 8.255 0.258 RESID 172 (F): N 120.919 120.919 124.263 -3.344 RESID 172 (F): H 8.457 8.457 8.502 -0.045 RESID 173 (D): N 123.993 123.993 121.723 2.270 RESID 173 (D): HA 3.896 3.896 4.982 -1.086 RESID 173 (D): H 7.915 7.915 8.939 -1.024 RESID 174 (E): N 132.684 132.684 127.729 4.955 RESID 174 (E): H 9.461 9.461 8.308 1.153 RESID 175 (D): N 117.313 117.313 118.219 -0.906 RESID 175 (D): HA 4.797 4.797 4.568 0.229 RESID 175 (D): H 8.756 8.756 8.390 0.366 RESID 176 (E): N 116.511 116.511 119.328 -2.817 RESID 176 (E): H 7.154 7.154 7.920 -0.766 RESID 177 (R): N 121.920 121.920 122.211 -0.291 RESID 177 (R): HA 4.625 4.625 4.394 0.231 RESID 177 (R): H 7.555 7.555 8.291 -0.736 RESID 178 (W): N 129.182 129.182 127.176 2.006 RESID 178 (W): HA 5.113 5.113 5.461 -0.348 RESID 178 (W): H 8.788 8.788 8.296 0.491 RESID 179 (T): N 112.874 112.874 114.977 -2.103 RESID 179 (T): HA 5.015 5.015 4.713 0.302 RESID 179 (T): H 8.946 8.946 8.406 0.540 RESID 180 (D): N 121.969 121.969 123.743 -1.774 RESID 180 (D): HA 4.422 4.422 4.840 -0.418 RESID 180 (D): H 8.478 8.478 8.800 -0.322 RESID 181 (G): N 110.059 110.059 107.955 2.104 RESID 181 (G): H 8.572 8.572 8.291 0.281 RESID 182 (S): N 115.564 115.564 116.312 -0.748 RESID 182 (S): HA 4.599 4.599 4.517 0.082 RESID 182 (S): H 8.173 8.173 7.753 0.420 RESID 183 (S): N 117.066 117.066 115.940 1.126 RESID 183 (S): H 7.819 7.819 8.180 -0.361 RESID 184 (L): N 121.954 121.954 120.107 1.847 RESID 184 (L): HA 4.362 4.362 4.433 -0.071 RESID 184 (L): H 8.104 8.104 7.627 0.477 RESID 185 (G): N 108.989 108.989 106.524 2.465 RESID 185 (G): H 7.954 7.954 7.489 0.465 RESID 186 (I): N 123.084 123.084 121.402 1.682 RESID 186 (I): HA 3.779 3.779 4.170 -0.391 RESID 186 (I): H 8.878 8.878 8.137 0.741 RESID 187 (N): N 126.999 126.999 124.355 2.644 RESID 187 (N): HA 4.396 4.396 4.772 -0.376 RESID 187 (N): H 8.575 8.575 8.087 0.488 RESID 188 (F): N 129.819 129.819 128.919 0.900 RESID 188 (F): HA 4.591 4.591 4.321 0.270 RESID 188 (F): H 9.365 9.365 9.318 0.047 RESID 189 (L): N 119.292 119.292 119.228 0.064 RESID 189 (L): HA 3.833 3.833 3.442 0.391 RESID 189 (L): H 8.551 8.551 8.346 0.205 RESID 191 (A): N 120.347 120.347 118.633 1.714 RESID 191 (A): HA 4.297 4.297 4.712 -0.415 RESID 191 (A): H 7.973 7.973 7.851 0.122 RESID 192 (A): N 121.365 121.365 122.748 -1.383 RESID 192 (A): HA 4.017 4.017 3.834 0.183 RESID 192 (A): H 9.258 9.258 7.834 1.424 RESID 193 (T): N 117.027 117.027 111.684 5.343 RESID 193 (T): HA 3.825 3.825 3.571 0.254 RESID 193 (T): H 8.209 8.209 7.328 0.881 RESID 194 (H): N 120.231 120.231 122.524 -2.293 RESID 194 (H): HA 4.233 4.233 4.188 0.045 RESID 194 (H): H 7.805 7.805 8.101 -0.296 RESID 195 (A): N 121.346 121.346 122.515 -1.169 RESID 195 (A): HA 4.180 4.180 4.050 0.130 RESID 195 (A): H 8.693 8.693 8.190 0.503 RESID 196 (L): N 114.951 114.951 114.748 0.203 RESID 196 (L): HA 4.158 4.158 4.516 -0.358 RESID 196 (L): H 8.714 8.714 7.645 1.069 RESID 197 (G): N 107.954 107.954 108.136 -0.182 RESID 197 (G): H 7.540 7.540 7.890 -0.350 RESID 198 (H): N 121.996 121.996 119.363 2.633 RESID 198 (H): HA 4.809 4.809 4.614 0.195 RESID 198 (H): H 7.205 7.205 7.633 -0.428 RESID 199 (S): N 118.570 118.570 113.165 5.405 RESID 199 (S): HA 4.448 4.448 4.381 0.067 RESID 199 (S): H 7.886 7.886 8.253 -0.367 RESID 200 (L): N 114.779 114.779 119.957 -5.178 RESID 200 (L): H 7.106 7.106 7.313 -0.207 RESID 201 (G): N 108.350 108.350 104.849 3.501 RESID 201 (G): H 8.213 8.213 7.537 0.676 RESID 202 (M): N 119.623 119.623 120.214 -0.591 RESID 202 (M): HA 4.484 4.484 4.338 0.146 RESID 202 (M): H 8.189 8.189 7.980 0.209 RESID 203 (G): N 109.770 109.770 106.785 2.985 RESID 203 (G): H 8.413 8.413 8.306 0.107 RESID 204 (H): N 115.793 115.793 116.328 -0.535 RESID 204 (H): HA 5.374 5.374 4.831 0.543 RESID 204 (H): H 8.383 8.383 7.882 0.501 RESID 205 (S): N 115.497 115.497 113.224 2.273 RESID 205 (S): HA 4.721 4.721 4.831 -0.110 RESID 205 (S): H 7.223 7.223 8.103 -0.880 RESID 206 (S): N 119.268 119.268 122.092 -2.824 RESID 206 (S): HA 3.721 3.721 4.677 -0.956 RESID 206 (S): H 8.290 8.290 8.784 -0.494 RESID 207 (D): N 126.656 126.656 122.632 4.024 RESID 207 (D): H 8.541 8.541 7.618 0.923 RESID 209 (N): N 115.911 115.911 116.338 -0.427 RESID 209 (N): HA 4.616 4.616 4.766 -0.150 RESID 209 (N): H 8.374 8.374 8.419 -0.045 RESID 210 (A): N 124.929 124.929 122.372 2.557 RESID 210 (A): HA 4.154 4.154 4.699 -0.545 RESID 210 (A): H 8.182 8.182 7.178 1.004 RESID 211 (V): N 130.383 130.383 122.886 7.497 RESID 211 (V): HA 4.250 4.250 3.931 0.319 RESID 211 (V): H 11.554 11.554 9.182 2.372 RESID 212 (M): N 113.319 113.319 116.872 -3.553 RESID 212 (M): H 7.741 7.741 8.709 -0.968 RESID 213 (Y): N 130.006 130.006 122.080 7.926 RESID 213 (Y): H 7.899 7.899 7.242 0.657 RESID 215 (T): N 104.747 104.747 107.433 -2.686 RESID 215 (T): HA 4.404 4.404 4.408 -0.004 RESID 215 (T): H 6.402 6.402 7.205 -0.803 RESID 216 (Y): N 124.699 124.699 124.644 0.055 RESID 216 (Y): H 8.341 8.341 8.551 -0.210 RESID 217 (G): N 116.288 116.288 108.298 7.990 RESID 217 (G): H 7.685 7.685 7.509 0.176 RESID 218 (N): N 119.920 119.920 115.999 3.921 RESID 218 (N): HA 4.620 4.620 4.458 0.162 RESID 218 (N): H 8.221 8.221 8.544 -0.323 RESID 219 (G): N 109.601 109.601 107.341 2.260 RESID 219 (G): H 8.072 8.072 7.426 0.646 RESID 220 (D): N 123.006 123.006 122.527 0.479 RESID 220 (D): H 8.280 8.280 8.246 0.034 RESID 222 (Q): N 116.642 116.642 122.788 -6.146 RESID 222 (Q): H 8.215 8.215 8.862 -0.647 RESID 223 (N): N 118.361 118.361 114.483 3.878 RESID 223 (N): H 7.970 7.970 8.023 -0.053 RESID 225 (K): N 122.215 122.215 125.581 -3.366 RESID 225 (K): HA 4.416 4.416 4.668 -0.252 RESID 225 (K): H 7.656 7.656 7.914 -0.258 RESID 226 (L): N 119.165 119.165 121.811 -2.646 RESID 226 (L): HA 4.088 4.088 4.595 -0.507 RESID 226 (L): H 7.984 7.984 8.368 -0.384 RESID 227 (S): N 120.520 120.520 117.254 3.266 RESID 227 (S): HA 4.676 4.676 4.661 0.015 RESID 227 (S): H 9.646 9.646 9.497 0.149 RESID 228 (Q): HA 4.674 4.674 3.980 0.694 RESID 229 (D): HA 4.374 4.374 4.408 -0.034 RESID 229 (D): H 8.113 8.113 8.225 -0.112 RESID 230 (D): N 119.878 119.878 120.299 -0.421 RESID 230 (D): HA 4.338 4.338 4.385 -0.047 RESID 230 (D): H 7.397 7.397 7.789 -0.392 RESID 231 (I): N 120.389 120.389 119.986 0.403 RESID 231 (I): HA 3.655 3.655 3.696 -0.041 RESID 231 (I): H 8.100 8.100 7.836 0.264 RESID 232 (K): N 119.084 119.084 120.285 -1.201 RESID 232 (K): HA 4.095 4.095 4.090 0.005 RESID 232 (K): H 8.581 8.581 7.724 0.857 RESID 233 (G): N 106.424 106.424 106.940 -0.516 RESID 233 (G): H 8.061 8.061 7.877 0.184 RESID 234 (I): N 125.166 125.166 123.066 2.100 RESID 234 (I): H 8.517 8.517 7.722 0.795 RESID 235 (Q): N 122.969 122.969 118.946 4.023 RESID 235 (Q): HA 4.381 4.381 4.254 0.127 RESID 235 (Q): H 8.291 8.291 8.443 -0.152 RESID 236 (K): N 123.770 123.770 120.398 3.372 RESID 236 (K): H 8.035 8.035 7.641 0.394 RESID 237 (L): N 116.854 116.854 119.985 -3.131 RESID 237 (L): HA 3.959 3.959 4.153 -0.194 RESID 237 (L): H 6.886 6.886 7.361 -0.475 RESID 238 (Y): N 112.132 112.132 116.001 -3.869 RESID 238 (Y): HA 4.626 4.626 4.614 0.012 RESID 238 (Y): H 7.459 7.459 7.553 -0.094 RESID 239 (G): N 110.898 110.898 108.422 2.476 RESID 239 (G): H 8.442 8.442 7.277 1.165 RESID 240 (K): N 114.400 114.400 120.437 -6.037 RESID 240 (K): HA 4.804 4.804 4.493 0.311 RESID 240 (K): H 7.865 7.865 8.412 -0.547 RESID 241 (R): N 123.851 123.851 124.276 -0.425 RESID 241 (R): H 7.760 7.760 8.660 -0.900 RESID 242 (S): N 135.647 135.647 118.473 17.174 RESID 242 (S): H 9.158 9.158 8.406 0.752 N HA C CA CB H RESID 4 (A): 4.257 ----- ----- ----- ----- -0.177 RESID 5 (G): 2.738 ----- ----- ----- ----- 0.206 RESID 6 (G): 0.200 ----- ----- ----- ----- 0.639 RESID 7 (M): -0.518 ----- ----- ----- ----- 0.568 RESID 8 (S): -0.762 -0.201 ----- ----- ----- 0.289 RESID 9 (E): -5.586 0.215 ----- ----- ----- 0.037 RESID 10 (L): 0.556 ----- ----- ----- ----- 0.629 RESID 11 (Q): 0.819 0.149 ----- ----- ----- -0.120 RESID 12 (W): 1.343 ----- ----- ----- ----- 0.331 RESID 13 (E): 2.304 ----- ----- ----- ----- 0.830 RESID 14 (Q): 1.270 0.334 ----- ----- ----- 0.071 RESID 15 (A): 1.700 0.577 ----- ----- ----- 0.899 RESID 16 (Q): -0.128 -0.199 ----- ----- ----- 0.315 RESID 17 (D): 0.542 0.010 ----- ----- ----- -0.038 RESID 18 (Y): 3.199 ----- ----- ----- ----- -0.154 RESID 19 (L): -2.623 -0.053 ----- ----- ----- 0.391 RESID 20 (K): 6.529 -0.172 ----- ----- ----- 0.997 RESID 21 (R): -0.030 -0.475 ----- ----- ----- 0.326 RESID 22 (F): -5.161 ----- ----- ----- ----- 0.044 RESID 23 (Y): -0.562 ----- ----- ----- ----- -0.879 RESID 24 (L): -0.336 -0.588 ----- ----- ----- -0.696 RESID 25 (Y): -4.907 -0.150 ----- ----- ----- -0.857 RESID 26 (D): 1.630 -0.182 ----- ----- ----- -0.249 RESID 28 (E): 1.290 0.074 ----- ----- ----- 0.362 RESID 29 (T): 1.163 -0.092 ----- ----- ----- -0.167 RESID 30 (K): -0.507 -0.243 ----- ----- ----- 0.690 RESID 32 (A): -2.472 0.187 ----- ----- ----- -0.544 RESID 33 (N): 0.748 0.104 ----- ----- ----- -0.041 RESID 34 (S): 0.509 0.148 ----- ----- ----- 0.299 RESID 35 (L): 1.118 -0.583 ----- ----- ----- 0.035 RESID 36 (E): -0.668 -0.113 ----- ----- ----- 0.124 RESID 37 (A): -0.228 -0.095 ----- ----- ----- 0.326 RESID 38 (K): 0.556 0.175 ----- ----- ----- 0.511 RESID 39 (L): 3.020 0.029 ----- ----- ----- 0.003 RESID 40 (K): -0.836 0.711 ----- ----- ----- 0.698 RESID 41 (E): 1.486 -0.066 ----- ----- ----- -0.304 RESID 42 (M): 3.870 -0.493 ----- ----- ----- 0.166 RESID 43 (Q): 1.407 -0.304 ----- ----- ----- 0.979 RESID 44 (K): -0.154 -0.116 ----- ----- ----- 0.031 RESID 45 (F): 3.129 -0.447 ----- ----- ----- 0.732 RESID 46 (F): -3.371 0.665 ----- ----- ----- 0.450 RESID 47 (G): 5.362 ----- ----- ----- ----- 0.422 RESID 48 (L): -0.125 ----- ----- ----- ----- 1.296 RESID 49 (P): ----- -0.237 ----- ----- ----- ----- RESID 50 (I): 4.750 ----- ----- ----- ----- 0.917 RESID 51 (T): -0.406 ----- ----- ----- ----- -0.337 RESID 52 (G): 0.271 ----- ----- ----- ----- -0.011 RESID 53 (M): -3.312 -0.719 ----- ----- ----- -0.048 RESID 54 (L): -5.568 -0.911 ----- ----- ----- -0.640 RESID 55 (N): -4.098 0.005 ----- ----- ----- -2.393 RESID 56 (S): 4.521 -0.143 ----- ----- ----- 0.409 RESID 57 (R): 2.919 0.125 ----- ----- ----- -0.690 RESID 58 (V): 1.896 0.986 ----- ----- ----- -0.100 RESID 59 (I): 1.787 -0.718 ----- ----- ----- -0.387 RESID 60 (E): -1.233 ----- ----- ----- ----- 0.172 RESID 61 (I): 3.772 -0.411 ----- ----- ----- 0.030 RESID 62 (M): 3.234 -0.687 ----- ----- ----- 0.189 RESID 63 (Q): 1.335 -0.039 ----- ----- ----- -0.779 RESID 64 (K): 1.465 0.078 ----- ----- ----- 0.173 RESID 66 (R): -9.725 -0.254 ----- ----- ----- 0.227 RESID 67 (C): 0.867 -0.422 ----- ----- ----- -1.308 RESID 68 (G): -1.076 ----- ----- ----- ----- 0.718 RESID 69 (V): 10.916 -0.948 ----- ----- ----- 1.795 RESID 71 (D): -1.735 -0.202 ----- ----- ----- -0.372 RESID 72 (V): -4.304 0.694 ----- ----- ----- -1.094 RESID 73 (A): -3.718 -0.016 ----- ----- ----- 1.610 RESID 74 (E): -1.075 -0.211 ----- ----- ----- 0.290 RESID 75 (Y): 2.497 -0.393 ----- ----- ----- 0.648 RESID 76 (S): -0.391 ----- ----- ----- ----- -1.090 RESID 77 (L): 2.226 -0.045 ----- ----- ----- -0.700 RESID 78 (F): -5.400 0.226 ----- ----- ----- 0.309 RESID 79 (P): ----- 0.321 ----- ----- ----- ----- RESID 80 (N): -1.789 -0.015 ----- ----- ----- 0.061 RESID 81 (S): ----- -0.307 ----- ----- ----- ----- RESID 83 (K): -0.882 -0.299 ----- ----- ----- -0.098 RESID 84 (W): -0.015 -0.652 ----- ----- ----- -0.558 RESID 85 (T): -5.079 0.203 ----- ----- ----- 0.593 RESID 86 (S): 1.043 0.465 ----- ----- ----- 0.629 RESID 87 (K): -3.106 -0.019 ----- ----- ----- -0.380 RESID 88 (V): 6.386 0.123 ----- ----- ----- 0.012 RESID 89 (V): 4.903 -0.599 ----- ----- ----- -0.453 RESID 90 (T): -0.604 0.371 ----- ----- ----- 0.364 RESID 91 (Y): -1.639 -0.030 ----- ----- ----- -0.417 RESID 92 (R): -2.373 -0.113 ----- ----- ----- 0.240 RESID 93 (I): 2.316 -0.015 ----- ----- ----- 0.020 RESID 94 (V): 3.875 -0.125 ----- ----- ----- 1.302 RESID 95 (S): -1.000 -0.079 ----- ----- ----- -0.081 RESID 96 (Y): -3.288 ----- ----- ----- ----- 0.063 RESID 98 (R): 2.038 0.046 ----- ----- ----- 0.158 RESID 99 (D): 2.588 -0.295 ----- ----- ----- 1.060 RESID 100 (L): -1.300 0.333 ----- ----- ----- -0.367 RESID 102 (H): ----- 0.111 ----- ----- ----- ----- RESID 103 (I): 0.342 0.335 ----- ----- ----- 0.217 RESID 104 (T): 5.622 0.006 ----- ----- ----- -0.627 RESID 105 (V): 1.028 -0.251 ----- ----- ----- 0.199 RESID 106 (D): 0.727 ----- ----- ----- ----- -0.087 RESID 107 (R): 2.053 -0.033 ----- ----- ----- 0.785 RESID 108 (L): 0.935 0.245 ----- ----- ----- 1.144 RESID 109 (V): 0.498 0.141 ----- ----- ----- 0.319 RESID 110 (S): -1.234 0.461 ----- ----- ----- -0.740 RESID 111 (K): 1.542 0.009 ----- ----- ----- 0.588 RESID 112 (A): 2.040 0.438 ----- ----- ----- 0.698 RESID 113 (L): -2.358 0.207 ----- ----- ----- 0.278 RESID 114 (N): 0.840 -0.011 ----- ----- ----- 0.372 RESID 115 (M): 3.541 -0.260 ----- ----- ----- 0.554 RESID 116 (W): -0.549 0.070 ----- ----- ----- -1.456 RESID 117 (G): 0.386 ----- ----- ----- ----- 1.330 RESID 118 (K): -0.990 -0.143 ----- ----- ----- 0.676 RESID 119 (E): -2.774 0.338 ----- ----- ----- -0.332 RESID 120 (I): -8.611 0.656 ----- ----- ----- 0.011 RESID 121 (P): ----- 0.040 ----- ----- ----- ----- RESID 122 (L): 2.429 -0.293 ----- ----- ----- -1.001 RESID 123 (H): 3.108 -0.257 ----- ----- ----- -0.563 RESID 124 (F): 1.417 0.584 ----- ----- ----- 0.847 RESID 125 (R): -0.032 0.018 ----- ----- ----- -0.398 RESID 126 (K): 2.235 -0.598 ----- ----- ----- -0.241 RESID 127 (V): -3.363 0.365 ----- ----- ----- 0.093 RESID 128 (V): -3.918 0.006 ----- ----- ----- -0.024 RESID 129 (W): 0.384 -0.051 ----- ----- ----- -0.316 RESID 130 (G): -2.122 ----- ----- ----- ----- 0.540 RESID 131 (T): 4.163 -0.142 ----- ----- ----- 0.203 RESID 132 (A): -1.372 0.031 ----- ----- ----- -0.567 RESID 133 (D): -0.189 -0.131 ----- ----- ----- -0.126 RESID 134 (I): 3.277 -0.088 ----- ----- ----- 0.471 RESID 135 (M): -0.053 0.065 ----- ----- ----- -0.772 RESID 136 (I): -0.600 1.186 ----- ----- ----- 1.116 RESID 137 (G): -1.621 ----- ----- ----- ----- 0.046 RESID 138 (F): 0.776 -0.135 ----- ----- ----- -0.584 RESID 139 (A): 1.099 0.092 ----- ----- ----- 0.009 RESID 140 (R): -1.456 0.414 ----- ----- ----- 0.153 RESID 141 (G): 1.586 ----- ----- ----- ----- 0.621 RESID 143 (H): 7.245 ----- ----- ----- ----- 1.425 RESID 145 (D): -1.833 0.072 ----- ----- ----- -1.754 RESID 146 (S): ----- -0.216 ----- ----- ----- 0.701 RESID 147 (Y): -2.626 0.308 ----- ----- ----- -1.174 RESID 149 (F): 0.070 ----- ----- ----- ----- -0.567 RESID 150 (D): -1.294 0.458 ----- ----- ----- -0.264 RESID 151 (G): 1.375 ----- ----- ----- ----- 1.007 RESID 152 (P): ----- -0.354 ----- ----- ----- ----- RESID 153 (G): 3.123 ----- ----- ----- ----- 3.244 RESID 154 (N): -4.645 -0.087 ----- ----- ----- 0.665 RESID 155 (T): 2.733 1.417 ----- ----- ----- 0.969 RESID 156 (L): -2.482 0.414 ----- ----- ----- -0.327 RESID 157 (A): -0.917 0.327 ----- ----- ----- 0.049 RESID 158 (H): -4.228 -0.381 ----- ----- ----- 0.024 RESID 159 (A): -3.707 0.198 ----- ----- ----- -2.132 RESID 160 (F): -2.418 -0.146 ----- ----- ----- -0.265 RESID 161 (A): 0.145 0.241 ----- ----- ----- -0.164 RESID 162 (P): ----- -1.556 ----- ----- ----- ----- RESID 163 (G): -3.766 ----- ----- ----- ----- -1.704 RESID 165 (G): ----- ----- ----- ----- ----- 1.082 RESID 166 (L): ----- -0.163 ----- ----- ----- ----- RESID 167 (G): -2.314 ----- ----- ----- ----- 0.476 RESID 168 (G): 12.905 ----- ----- ----- ----- -0.336 RESID 169 (D): 2.652 ----- ----- ----- ----- 0.998 RESID 170 (A): -2.113 0.252 ----- ----- ----- -0.016 RESID 171 (H): -0.849 1.056 ----- ----- ----- 0.258 RESID 172 (F): -3.344 ----- ----- ----- ----- -0.045 RESID 173 (D): 2.270 -1.086 ----- ----- ----- -1.024 RESID 174 (E): 4.955 ----- ----- ----- ----- 1.153 RESID 175 (D): -0.906 0.229 ----- ----- ----- 0.366 RESID 176 (E): -2.817 ----- ----- ----- ----- -0.766 RESID 177 (R): -0.291 0.231 ----- ----- ----- -0.736 RESID 178 (W): 2.006 -0.348 ----- ----- ----- 0.491 RESID 179 (T): -2.103 0.302 ----- ----- ----- 0.540 RESID 180 (D): -1.774 -0.418 ----- ----- ----- -0.322 RESID 181 (G): 2.104 ----- ----- ----- ----- 0.281 RESID 182 (S): -0.748 0.082 ----- ----- ----- 0.420 RESID 183 (S): 1.126 ----- ----- ----- ----- -0.361 RESID 184 (L): 1.847 -0.071 ----- ----- ----- 0.477 RESID 185 (G): 2.465 ----- ----- ----- ----- 0.465 RESID 186 (I): 1.682 -0.391 ----- ----- ----- 0.741 RESID 187 (N): 2.644 -0.376 ----- ----- ----- 0.488 RESID 188 (F): 0.900 0.270 ----- ----- ----- 0.047 RESID 189 (L): 0.064 0.391 ----- ----- ----- 0.205 RESID 191 (A): 1.714 -0.415 ----- ----- ----- 0.122 RESID 192 (A): -1.383 0.183 ----- ----- ----- 1.424 RESID 193 (T): 5.343 0.254 ----- ----- ----- 0.881 RESID 194 (H): -2.293 0.045 ----- ----- ----- -0.296 RESID 195 (A): -1.169 0.130 ----- ----- ----- 0.503 RESID 196 (L): 0.203 -0.358 ----- ----- ----- 1.069 RESID 197 (G): -0.182 ----- ----- ----- ----- -0.350 RESID 198 (H): 2.633 0.195 ----- ----- ----- -0.428 RESID 199 (S): 5.405 0.067 ----- ----- ----- -0.367 RESID 200 (L): -5.178 ----- ----- ----- ----- -0.207 RESID 201 (G): 3.501 ----- ----- ----- ----- 0.676 RESID 202 (M): -0.591 0.146 ----- ----- ----- 0.209 RESID 203 (G): 2.985 ----- ----- ----- ----- 0.107 RESID 204 (H): -0.535 0.543 ----- ----- ----- 0.501 RESID 205 (S): 2.273 -0.110 ----- ----- ----- -0.880 RESID 206 (S): -2.824 -0.956 ----- ----- ----- -0.494 RESID 207 (D): 4.024 ----- ----- ----- ----- 0.923 RESID 209 (N): -0.427 -0.150 ----- ----- ----- -0.045 RESID 210 (A): 2.557 -0.545 ----- ----- ----- 1.004 RESID 211 (V): 7.497 0.319 ----- ----- ----- 2.372 RESID 212 (M): -3.553 ----- ----- ----- ----- -0.968 RESID 213 (Y): 7.926 ----- ----- ----- ----- 0.657 RESID 215 (T): -2.686 -0.004 ----- ----- ----- -0.803 RESID 216 (Y): 0.055 ----- ----- ----- ----- -0.210 RESID 217 (G): 7.990 ----- ----- ----- ----- 0.176 RESID 218 (N): 3.921 0.162 ----- ----- ----- -0.323 RESID 219 (G): 2.260 ----- ----- ----- ----- 0.646 RESID 220 (D): 0.479 ----- ----- ----- ----- 0.034 RESID 222 (Q): -6.146 ----- ----- ----- ----- -0.647 RESID 223 (N): 3.878 ----- ----- ----- ----- -0.053 RESID 225 (K): -3.366 -0.252 ----- ----- ----- -0.258 RESID 226 (L): -2.646 -0.507 ----- ----- ----- -0.384 RESID 227 (S): 3.266 0.015 ----- ----- ----- 0.149 RESID 228 (Q): ----- 0.694 ----- ----- ----- ----- RESID 229 (D): ----- -0.034 ----- ----- ----- -0.112 RESID 230 (D): -0.421 -0.047 ----- ----- ----- -0.392 RESID 231 (I): 0.403 -0.041 ----- ----- ----- 0.264 RESID 232 (K): -1.201 0.005 ----- ----- ----- 0.857 RESID 233 (G): -0.516 ----- ----- ----- ----- 0.184 RESID 234 (I): 2.100 ----- ----- ----- ----- 0.795 RESID 235 (Q): 4.023 0.127 ----- ----- ----- -0.152 RESID 236 (K): 3.372 ----- ----- ----- ----- 0.394 RESID 237 (L): -3.131 -0.194 ----- ----- ----- -0.475 RESID 238 (Y): -3.869 0.012 ----- ----- ----- -0.094 RESID 239 (G): 2.476 ----- ----- ----- ----- 1.165 RESID 240 (K): -6.037 0.311 ----- ----- ----- -0.547 RESID 241 (R): -0.425 ----- ----- ----- ----- -0.900 RESID 242 (S): 17.174 ----- ----- ----- ----- 0.752 DATA CS_STAT_INFO N RMS: 3.376 ppm Count: 212 Average Difference: -0.414 +/- 3.358 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 205 Average Difference: 0.019 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.719 ppm Count: 215 Average Difference: -0.107 +/- 0.712 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 121.893 -0.203 RESID 3 (E): H 8.332 8.332 8.931 -0.599 RESID 4 (A): N 124.526 124.526 119.694 4.832 RESID 4 (A): H 8.111 8.111 8.171 -0.060 RESID 5 (G): N 108.229 108.229 104.787 3.442 RESID 5 (G): H 8.286 8.286 7.801 0.485 RESID 6 (G): N 108.867 108.867 108.338 0.529 RESID 6 (G): H 8.239 8.239 7.565 0.674 RESID 7 (M): N 119.984 119.984 121.779 -1.795 RESID 7 (M): H 8.044 8.044 7.559 0.485 RESID 8 (S): N 118.771 118.771 122.867 -4.096 RESID 8 (S): HA 4.239 4.239 4.664 -0.425 RESID 8 (S): H 8.738 8.738 8.595 0.143 RESID 9 (E): N 122.551 122.551 122.679 -0.128 RESID 9 (E): HA 4.252 4.252 4.073 0.179 RESID 9 (E): H 8.919 8.919 9.079 -0.160 RESID 10 (L): N 120.638 120.638 119.343 1.295 RESID 10 (L): H 8.017 8.017 7.869 0.148 RESID 11 (Q): N 119.889 119.889 119.213 0.676 RESID 11 (Q): HA 4.134 4.134 3.938 0.196 RESID 11 (Q): H 7.807 7.807 7.911 -0.104 RESID 12 (W): N 120.951 120.951 121.305 -0.354 RESID 12 (W): H 8.202 8.202 7.971 0.231 RESID 13 (E): N 121.870 121.870 118.751 3.119 RESID 13 (E): H 8.436 8.436 8.564 -0.128 RESID 14 (Q): N 120.646 120.646 119.283 1.363 RESID 14 (Q): HA 4.169 4.169 3.994 0.175 RESID 14 (Q): H 8.159 8.159 7.470 0.689 RESID 15 (A): N 123.216 123.216 122.449 0.767 RESID 15 (A): HA 4.338 4.338 3.844 0.494 RESID 15 (A): H 8.355 8.355 8.314 0.041 RESID 16 (Q): N 117.766 117.766 117.210 0.556 RESID 16 (Q): HA 3.705 3.705 3.771 -0.066 RESID 16 (Q): H 8.440 8.440 8.159 0.281 RESID 17 (D): N 120.090 120.090 118.782 1.308 RESID 17 (D): HA 4.463 4.463 4.404 0.059 RESID 17 (D): H 7.899 7.899 7.388 0.511 RESID 18 (Y): N 122.296 122.296 119.421 2.875 RESID 18 (Y): H 8.264 8.264 7.240 1.024 RESID 19 (L): N 117.675 117.675 119.555 -1.880 RESID 19 (L): HA 4.125 4.125 4.166 -0.041 RESID 19 (L): H 8.687 8.687 7.835 0.852 RESID 20 (K): N 124.620 124.620 117.692 6.928 RESID 20 (K): HA 4.143 4.143 4.315 -0.172 RESID 20 (K): H 8.790 8.790 7.807 0.983 RESID 21 (R): N 117.608 117.608 118.546 -0.938 RESID 21 (R): HA 3.697 3.697 4.242 -0.545 RESID 21 (R): H 7.835 7.835 7.341 0.494 RESID 22 (F): N 112.136 112.136 118.132 -5.996 RESID 22 (F): H 8.003 8.003 8.169 -0.166 RESID 23 (Y): N 116.244 116.244 115.415 0.829 RESID 23 (Y): H 7.678 7.678 7.810 -0.132 RESID 24 (L): N 115.582 115.582 115.417 0.165 RESID 24 (L): HA 4.135 4.135 4.805 -0.670 RESID 24 (L): H 7.238 7.238 7.914 -0.676 RESID 25 (Y): N 119.996 119.996 122.498 -2.502 RESID 25 (Y): HA 4.405 4.405 4.591 -0.186 RESID 25 (Y): H 7.826 7.826 8.617 -0.791 RESID 26 (D): N 129.292 129.292 126.989 2.303 RESID 26 (D): HA 4.461 4.461 4.428 0.033 RESID 26 (D): H 8.121 8.121 8.000 0.121 RESID 28 (E): N 122.115 122.115 120.315 1.800 RESID 28 (E): HA 4.281 4.281 4.231 0.050 RESID 28 (E): H 8.262 8.262 7.554 0.708 RESID 29 (T): N 114.171 114.171 113.990 0.181 RESID 29 (T): HA 4.222 4.222 4.176 0.046 RESID 29 (T): H 7.496 7.496 8.774 -1.278 RESID 30 (K): N 123.019 123.019 123.141 -0.122 RESID 30 (K): HA 4.218 4.218 4.145 0.073 RESID 30 (K): H 8.154 8.154 7.475 0.679 RESID 32 (A): N 126.481 126.481 128.631 -2.150 RESID 32 (A): HA 4.250 4.250 4.235 0.015 RESID 32 (A): H 8.424 8.424 8.872 -0.448 RESID 33 (N): N 116.834 116.834 114.745 2.089 RESID 33 (N): HA 4.698 4.698 4.716 -0.018 RESID 33 (N): H 8.312 8.312 8.713 -0.401 RESID 34 (S): N 116.960 116.960 116.681 0.279 RESID 34 (S): HA 4.522 4.522 4.388 0.134 RESID 34 (S): H 8.112 8.112 7.500 0.612 RESID 35 (L): N 125.335 125.335 123.789 1.546 RESID 35 (L): HA 3.551 3.551 3.897 -0.346 RESID 35 (L): H 8.324 8.324 8.802 -0.478 RESID 36 (E): N 119.302 119.302 118.966 0.336 RESID 36 (E): HA 3.943 3.943 4.180 -0.237 RESID 36 (E): H 8.239 8.239 8.092 0.147 RESID 37 (A): N 120.683 120.683 121.785 -1.102 RESID 37 (A): HA 4.047 4.047 4.069 -0.022 RESID 37 (A): H 7.898 7.898 7.571 0.327 RESID 38 (K): N 119.470 119.470 118.325 1.145 RESID 38 (K): HA 4.333 4.333 4.038 0.295 RESID 38 (K): H 8.217 8.217 7.523 0.694 RESID 39 (L): N 122.664 122.664 121.334 1.330 RESID 39 (L): HA 3.914 3.914 4.042 -0.128 RESID 39 (L): H 8.658 8.658 8.242 0.416 RESID 40 (K): N 118.301 118.301 120.138 -1.837 RESID 40 (K): HA 4.673 4.673 3.868 0.805 RESID 40 (K): H 8.221 8.221 8.213 0.008 RESID 41 (E): N 121.462 121.462 118.396 3.066 RESID 41 (E): HA 4.068 4.068 4.073 -0.005 RESID 41 (E): H 7.736 7.736 8.468 -0.732 RESID 42 (M): N 123.761 123.761 119.319 4.442 RESID 42 (M): HA 4.046 4.046 4.574 -0.528 RESID 42 (M): H 7.672 7.672 7.587 0.085 RESID 43 (Q): N 120.035 120.035 120.085 -0.050 RESID 43 (Q): HA 3.796 3.796 3.974 -0.178 RESID 43 (Q): H 8.904 8.904 8.832 0.072 RESID 44 (K): N 119.131 119.131 119.214 -0.083 RESID 44 (K): HA 4.052 4.052 4.142 -0.090 RESID 44 (K): H 8.511 8.511 8.439 0.072 RESID 45 (F): N 123.544 123.544 120.078 3.466 RESID 45 (F): HA 3.850 3.850 4.145 -0.295 RESID 45 (F): H 8.438 8.438 7.740 0.698 RESID 46 (F): N 112.789 112.789 114.737 -1.948 RESID 46 (F): HA 4.582 4.582 4.414 0.168 RESID 46 (F): H 8.273 8.273 8.056 0.217 RESID 47 (G): N 110.408 110.408 106.020 4.388 RESID 47 (G): H 7.922 7.922 7.415 0.507 RESID 48 (L): N 121.853 121.853 122.643 -0.790 RESID 48 (L): H 8.747 8.747 7.619 1.128 RESID 49 (P): HA 4.201 4.201 4.325 -0.124 RESID 50 (I): N 127.000 127.000 119.812 7.188 RESID 50 (I): H 8.529 8.529 7.526 1.003 RESID 51 (T): N 116.519 116.519 115.599 0.920 RESID 51 (T): H 7.980 7.980 8.084 -0.104 RESID 52 (G): N 112.725 112.725 113.095 -0.370 RESID 52 (G): H 9.483 9.483 9.901 -0.418 RESID 53 (M): N 116.735 116.735 121.117 -4.382 RESID 53 (M): HA 4.044 4.044 4.770 -0.726 RESID 53 (M): H 7.969 7.969 7.783 0.186 RESID 54 (L): N 122.602 122.602 129.003 -6.401 RESID 54 (L): HA 3.706 3.706 4.705 -0.999 RESID 54 (L): H 7.926 7.926 8.367 -0.441 RESID 55 (N): N 115.755 115.755 118.043 -2.288 RESID 55 (N): HA 4.740 4.740 5.041 -0.301 RESID 55 (N): H 6.555 6.555 8.732 -2.177 RESID 56 (S): N 121.450 121.450 115.550 5.900 RESID 56 (S): HA 4.662 4.662 4.610 0.052 RESID 56 (S): H 8.205 8.205 8.127 0.078 RESID 57 (R): N 123.219 123.219 122.448 0.771 RESID 57 (R): HA 4.206 4.206 3.993 0.213 RESID 57 (R): H 7.883 7.883 8.723 -0.840 RESID 58 (V): N 118.843 118.843 116.581 2.262 RESID 58 (V): HA 3.300 3.300 3.233 0.067 RESID 58 (V): H 7.594 7.594 7.885 -0.291 RESID 59 (I): N 119.212 119.212 117.792 1.420 RESID 59 (I): HA 3.469 3.469 4.021 -0.552 RESID 59 (I): H 7.326 7.326 7.894 -0.568 RESID 60 (E): N 119.544 119.544 120.438 -0.894 RESID 60 (E): H 7.880 7.880 7.820 0.060 RESID 61 (I): N 118.812 118.812 115.944 2.868 RESID 61 (I): HA 3.442 3.442 3.880 -0.438 RESID 61 (I): H 7.217 7.217 7.602 -0.385 RESID 62 (M): N 120.202 120.202 114.940 5.262 RESID 62 (M): HA 3.419 3.419 4.355 -0.936 RESID 62 (M): H 7.820 7.820 7.264 0.556 RESID 63 (Q): N 116.274 116.274 118.987 -2.713 RESID 63 (Q): HA 4.241 4.241 4.338 -0.097 RESID 63 (Q): H 7.442 7.442 7.421 0.021 RESID 64 (K): N 121.450 121.450 120.516 0.934 RESID 64 (K): HA 4.499 4.499 4.370 0.129 RESID 64 (K): H 7.474 7.474 7.655 -0.181 RESID 66 (R): N 113.173 113.173 123.166 -9.993 RESID 66 (R): HA 4.439 4.439 4.679 -0.240 RESID 66 (R): H 8.151 8.151 7.856 0.295 RESID 67 (C): N 121.794 121.794 122.535 -0.741 RESID 67 (C): HA 4.420 4.420 4.660 -0.240 RESID 67 (C): H 7.709 7.709 9.188 -1.479 RESID 68 (G): N 116.255 116.255 117.747 -1.492 RESID 68 (G): H 9.707 9.707 9.037 0.670 RESID 69 (V): N 126.541 126.541 115.793 10.748 RESID 69 (V): HA 3.807 3.807 4.651 -0.844 RESID 69 (V): H 9.118 9.118 7.278 1.840 RESID 71 (D): N 119.114 119.114 121.379 -2.265 RESID 71 (D): HA 4.483 4.483 4.469 0.014 RESID 71 (D): H 8.067 8.067 8.417 -0.350 RESID 72 (V): N 112.988 112.988 116.329 -3.341 RESID 72 (V): HA 4.281 4.281 3.170 1.111 RESID 72 (V): H 6.438 6.438 7.261 -0.823 RESID 73 (A): N 125.902 125.902 128.925 -3.023 RESID 73 (A): HA 4.267 4.267 4.366 -0.099 RESID 73 (A): H 8.171 8.171 6.457 1.714 RESID 74 (E): N 120.835 120.835 122.162 -1.327 RESID 74 (E): HA 4.083 4.083 4.435 -0.352 RESID 74 (E): H 8.385 8.385 8.168 0.217 RESID 75 (Y): N 121.820 121.820 122.675 -0.855 RESID 75 (Y): HA 4.394 4.394 4.666 -0.272 RESID 75 (Y): H 8.102 8.102 7.505 0.597 RESID 76 (S): N 117.881 117.881 119.216 -1.335 RESID 76 (S): H 7.718 7.718 8.773 -1.055 RESID 77 (L): N 123.835 123.835 120.491 3.344 RESID 77 (L): HA 4.092 4.092 4.178 -0.086 RESID 77 (L): H 8.033 8.033 8.839 -0.806 RESID 78 (F): N 118.893 118.893 122.680 -3.787 RESID 78 (F): HA 4.845 4.845 4.922 -0.077 RESID 78 (F): H 7.822 7.822 8.025 -0.203 RESID 79 (P): HA 4.331 4.331 4.209 0.122 RESID 80 (N): N 118.184 118.184 119.330 -1.146 RESID 80 (N): HA 4.680 4.680 4.893 -0.213 RESID 80 (N): H 8.106 8.106 8.350 -0.244 RESID 81 (S): HA 4.636 4.636 4.971 -0.335 RESID 83 (K): N 114.696 114.696 114.765 -0.069 RESID 83 (K): HA 4.223 4.223 4.626 -0.403 RESID 83 (K): H 7.361 7.361 7.385 -0.024 RESID 84 (W): N 122.459 122.459 121.965 0.494 RESID 84 (W): HA 4.003 4.003 4.597 -0.594 RESID 84 (W): H 8.020 8.020 8.587 -0.567 RESID 85 (T): N 113.482 113.482 118.747 -5.265 RESID 85 (T): HA 4.586 4.586 4.338 0.248 RESID 85 (T): H 8.833 8.833 7.858 0.975 RESID 86 (S): N 117.316 117.316 116.189 1.127 RESID 86 (S): HA 4.665 4.665 4.294 0.371 RESID 86 (S): H 7.724 7.724 6.944 0.780 RESID 87 (K): N 120.411 120.411 122.304 -1.893 RESID 87 (K): HA 4.139 4.139 4.212 -0.073 RESID 87 (K): H 8.312 8.312 8.699 -0.387 RESID 88 (V): N 117.674 117.674 111.828 5.846 RESID 88 (V): HA 4.651 4.651 4.511 0.140 RESID 88 (V): H 7.425 7.425 7.423 0.002 RESID 89 (V): N 131.493 131.493 124.559 6.934 RESID 89 (V): HA 4.141 4.141 4.565 -0.424 RESID 89 (V): H 8.574 8.574 8.955 -0.381 RESID 90 (T): N 118.245 118.245 118.212 0.033 RESID 90 (T): HA 5.627 5.627 5.513 0.114 RESID 90 (T): H 9.021 9.021 8.523 0.498 RESID 91 (Y): N 118.267 118.267 119.736 -1.469 RESID 91 (Y): HA 5.674 5.674 5.641 0.033 RESID 91 (Y): H 8.555 8.555 8.168 0.387 RESID 92 (R): N 120.260 120.260 120.569 -0.309 RESID 92 (R): HA 4.646 4.646 4.813 -0.167 RESID 92 (R): H 8.513 8.513 8.583 -0.070 RESID 93 (I): N 128.361 128.361 126.887 1.474 RESID 93 (I): HA 4.619 4.619 4.643 -0.024 RESID 93 (I): H 8.878 8.878 8.999 -0.121 RESID 94 (V): N 126.374 126.374 124.101 2.273 RESID 94 (V): HA 4.000 4.000 4.206 -0.206 RESID 94 (V): H 9.492 9.492 8.471 1.021 RESID 95 (S): N 113.303 113.303 115.495 -2.192 RESID 95 (S): HA 4.705 4.705 4.839 -0.134 RESID 95 (S): H 7.431 7.431 7.655 -0.224 RESID 96 (Y): N 117.054 117.054 120.144 -3.090 RESID 96 (Y): H 8.255 8.255 8.210 0.045 RESID 98 (R): N 128.445 128.445 125.335 3.110 RESID 98 (R): HA 4.338 4.338 4.406 -0.068 RESID 98 (R): H 8.964 8.964 8.821 0.143 RESID 99 (D): N 120.412 120.412 118.776 1.636 RESID 99 (D): HA 4.335 4.335 4.656 -0.321 RESID 99 (D): H 8.695 8.695 7.734 0.961 RESID 100 (L): N 116.851 116.851 118.411 -1.560 RESID 100 (L): HA 4.933 4.933 4.608 0.325 RESID 100 (L): H 6.902 6.902 7.288 -0.386 RESID 102 (H): HA 4.167 4.167 4.259 -0.092 RESID 103 (I): N 115.469 115.469 114.405 1.064 RESID 103 (I): HA 4.173 4.173 3.908 0.265 RESID 103 (I): H 8.296 8.296 8.049 0.247 RESID 104 (T): N 119.413 119.413 116.990 2.423 RESID 104 (T): HA 4.019 4.019 4.211 -0.192 RESID 104 (T): H 6.915 6.915 7.833 -0.918 RESID 105 (V): N 123.232 123.232 122.681 0.551 RESID 105 (V): HA 3.414 3.414 3.508 -0.094 RESID 105 (V): H 7.379 7.379 7.219 0.160 RESID 106 (D): N 120.160 120.160 119.767 0.393 RESID 106 (D): H 8.615 8.615 8.231 0.384 RESID 107 (R): N 121.041 121.041 118.723 2.318 RESID 107 (R): HA 4.090 4.090 3.999 0.091 RESID 107 (R): H 8.372 8.372 7.423 0.949 RESID 108 (L): N 121.644 121.644 120.301 1.343 RESID 108 (L): HA 4.253 4.253 3.990 0.263 RESID 108 (L): H 8.768 8.768 8.253 0.515 RESID 109 (V): N 120.347 120.347 120.269 0.078 RESID 109 (V): HA 3.371 3.371 3.303 0.068 RESID 109 (V): H 8.762 8.762 8.822 -0.060 RESID 110 (S): N 112.949 112.949 115.562 -2.613 RESID 110 (S): HA 4.270 4.270 3.734 0.536 RESID 110 (S): H 7.605 7.605 7.574 0.031 RESID 111 (K): N 122.434 122.434 121.822 0.612 RESID 111 (K): HA 4.042 4.042 3.966 0.076 RESID 111 (K): H 8.146 8.146 8.266 -0.120 RESID 112 (A): N 124.099 124.099 121.911 2.188 RESID 112 (A): HA 4.077 4.077 3.612 0.465 RESID 112 (A): H 8.270 8.270 7.965 0.305 RESID 113 (L): N 116.251 116.251 118.552 -2.301 RESID 113 (L): HA 3.722 3.722 3.462 0.260 RESID 113 (L): H 8.019 8.019 7.711 0.308 RESID 114 (N): N 116.659 116.659 115.455 1.204 RESID 114 (N): HA 4.529 4.529 4.480 0.049 RESID 114 (N): H 8.197 8.197 7.755 0.442 RESID 115 (M): N 122.118 122.118 119.734 2.384 RESID 115 (M): HA 4.013 4.013 3.933 0.080 RESID 115 (M): H 7.918 7.918 7.218 0.700 RESID 116 (W): N 117.117 117.117 116.666 0.451 RESID 116 (W): HA 4.510 4.510 4.480 0.030 RESID 116 (W): H 6.773 6.773 7.500 -0.727 RESID 117 (G): N 104.656 104.656 105.421 -0.765 RESID 117 (G): H 9.305 9.305 7.446 1.859 RESID 118 (K): N 118.567 118.567 119.869 -1.302 RESID 118 (K): HA 4.177 4.177 4.479 -0.302 RESID 118 (K): H 7.947 7.947 7.501 0.446 RESID 119 (E): N 113.899 113.899 118.035 -4.136 RESID 119 (E): HA 4.808 4.808 4.421 0.387 RESID 119 (E): H 7.773 7.773 8.292 -0.519 RESID 120 (I): N 111.215 111.215 120.137 -8.922 RESID 120 (I): HA 5.321 5.321 4.538 0.783 RESID 120 (I): H 7.528 7.528 8.031 -0.503 RESID 121 (P): HA 4.621 4.621 4.591 0.030 RESID 122 (L): N 121.481 121.481 122.466 -0.985 RESID 122 (L): HA 4.292 4.292 4.429 -0.137 RESID 122 (L): H 6.815 6.815 7.997 -1.182 RESID 123 (H): N 120.769 120.769 123.673 -2.904 RESID 123 (H): HA 4.592 4.592 4.514 0.078 RESID 123 (H): H 7.709 7.709 8.428 -0.719 RESID 124 (F): N 120.530 120.530 120.993 -0.463 RESID 124 (F): HA 5.812 5.812 5.035 0.777 RESID 124 (F): H 8.306 8.306 7.542 0.764 RESID 125 (R): N 123.891 123.891 123.459 0.432 RESID 125 (R): HA 4.653 4.653 4.813 -0.160 RESID 125 (R): H 8.408 8.408 8.754 -0.346 RESID 126 (K): N 130.178 130.178 124.764 5.414 RESID 126 (K): HA 3.361 3.361 3.873 -0.512 RESID 126 (K): H 8.468 8.468 8.568 -0.100 RESID 127 (V): N 125.180 125.180 127.497 -2.317 RESID 127 (V): HA 4.508 4.508 4.262 0.246 RESID 127 (V): H 8.679 8.679 7.737 0.942 RESID 128 (V): N 117.584 117.584 122.118 -4.534 RESID 128 (V): HA 4.286 4.286 4.186 0.100 RESID 128 (V): H 8.469 8.469 8.176 0.293 RESID 129 (W): N 119.805 119.805 120.707 -0.902 RESID 129 (W): HA 4.686 4.686 4.731 -0.045 RESID 129 (W): H 7.447 7.447 7.553 -0.106 RESID 130 (G): N 109.844 109.844 113.764 -3.920 RESID 130 (G): H 8.072 8.072 7.524 0.548 RESID 131 (T): N 116.125 116.125 114.032 2.093 RESID 131 (T): HA 4.123 4.123 4.467 -0.344 RESID 131 (T): H 8.196 8.196 8.229 -0.033 RESID 132 (A): N 129.613 129.613 130.234 -0.621 RESID 132 (A): HA 4.511 4.511 4.492 0.019 RESID 132 (A): H 7.919 7.919 8.592 -0.673 RESID 133 (D): N 123.004 123.004 122.638 0.366 RESID 133 (D): HA 4.442 4.442 4.649 -0.207 RESID 133 (D): H 8.248 8.248 8.486 -0.238 RESID 134 (I): N 125.478 125.478 122.865 2.613 RESID 134 (I): HA 4.093 4.093 4.062 0.031 RESID 134 (I): H 8.804 8.804 8.000 0.804 RESID 135 (M): N 127.471 127.471 127.282 0.189 RESID 135 (M): HA 5.194 5.194 5.405 -0.211 RESID 135 (M): H 7.437 7.437 8.913 -1.476 RESID 136 (I): N 125.040 125.040 123.895 1.145 RESID 136 (I): HA 5.577 5.577 4.417 1.160 RESID 136 (I): H 9.085 9.085 8.063 1.022 RESID 137 (G): N 112.059 112.059 112.184 -0.125 RESID 137 (G): H 8.568 8.568 7.891 0.677 RESID 138 (F): N 119.447 119.447 120.479 -1.032 RESID 138 (F): HA 5.454 5.454 5.446 0.008 RESID 138 (F): H 7.861 7.861 8.671 -0.810 RESID 139 (A): N 123.657 123.657 124.695 -1.038 RESID 139 (A): HA 4.735 4.735 4.657 0.078 RESID 139 (A): H 8.939 8.939 9.035 -0.096 RESID 140 (R): N 118.688 118.688 120.264 -1.576 RESID 140 (R): HA 5.074 5.074 4.692 0.382 RESID 140 (R): H 8.563 8.563 8.496 0.067 RESID 141 (G): N 108.964 108.964 106.543 2.421 RESID 141 (G): H 9.018 9.018 8.508 0.510 RESID 143 (H): N 120.218 120.218 116.408 3.810 RESID 143 (H): H 8.998 8.998 7.972 1.026 RESID 145 (D): N 117.684 117.684 119.174 -1.490 RESID 145 (D): HA 4.700 4.700 4.554 0.146 RESID 145 (D): H 7.088 7.088 8.381 -1.293 RESID 146 (S): HA 4.140 4.140 4.390 -0.250 RESID 146 (S): H 8.220 8.220 7.520 0.700 RESID 147 (Y): N 120.867 120.867 122.682 -1.815 RESID 147 (Y): HA 4.788 4.788 4.189 0.599 RESID 147 (Y): H 7.459 7.459 8.532 -1.073 RESID 149 (F): N 120.630 120.630 118.819 1.811 RESID 149 (F): H 8.018 8.018 8.543 -0.525 RESID 150 (D): N 115.626 115.626 116.328 -0.702 RESID 150 (D): HA 4.843 4.843 4.335 0.508 RESID 150 (D): H 7.543 7.543 8.007 -0.464 RESID 151 (G): N 110.700 110.700 106.057 4.643 RESID 151 (G): H 9.074 9.074 8.079 0.995 RESID 152 (P): HA 4.026 4.026 4.546 -0.520 RESID 153 (G): N 118.786 118.786 116.131 2.655 RESID 153 (G): H 11.385 11.385 8.291 3.094 RESID 154 (N): N 120.613 120.613 124.874 -4.261 RESID 154 (N): HA 4.198 4.198 4.345 -0.147 RESID 154 (N): H 9.225 9.225 8.552 0.673 RESID 155 (T): N 118.700 118.700 114.074 4.626 RESID 155 (T): HA 5.542 5.542 4.094 1.448 RESID 155 (T): H 9.519 9.519 8.618 0.901 RESID 156 (L): N 122.765 122.765 124.423 -1.658 RESID 156 (L): HA 4.942 4.942 4.655 0.287 RESID 156 (L): H 8.500 8.500 8.957 -0.457 RESID 157 (A): N 115.545 115.545 117.283 -1.738 RESID 157 (A): HA 5.007 5.007 4.702 0.305 RESID 157 (A): H 7.545 7.545 7.421 0.124 RESID 158 (H): N 111.868 111.868 115.295 -3.427 RESID 158 (H): HA 4.617 4.617 4.932 -0.315 RESID 158 (H): H 8.774 8.774 8.445 0.329 RESID 159 (A): N 118.565 118.565 123.277 -4.712 RESID 159 (A): HA 4.657 4.657 4.878 -0.221 RESID 159 (A): H 6.114 6.114 8.272 -2.158 RESID 160 (F): N 118.042 118.042 119.916 -1.874 RESID 160 (F): HA 4.481 4.481 4.633 -0.152 RESID 160 (F): H 7.897 7.897 8.811 -0.914 RESID 161 (A): N 123.548 123.548 124.221 -0.673 RESID 161 (A): HA 4.483 4.483 4.304 0.179 RESID 161 (A): H 8.089 8.089 8.216 -0.127 RESID 162 (P): HA 2.871 2.871 4.514 -1.643 RESID 163 (G): N 107.255 107.255 110.134 -2.879 RESID 163 (G): H 5.992 5.992 7.500 -1.508 RESID 165 (G): H 9.149 9.149 8.536 0.613 RESID 166 (L): HA 4.153 4.153 4.056 0.097 RESID 167 (G): N 103.338 103.338 104.151 -0.813 RESID 167 (G): H 7.774 7.774 7.311 0.463 RESID 168 (G): N 121.031 121.031 109.499 11.532 RESID 168 (G): H 7.685 7.685 8.342 -0.657 RESID 169 (D): N 123.703 123.703 121.896 1.807 RESID 169 (D): H 8.578 8.578 7.748 0.830 RESID 170 (A): N 119.569 119.569 122.707 -3.138 RESID 170 (A): HA 4.704 4.704 4.464 0.240 RESID 170 (A): H 8.371 8.371 7.957 0.414 RESID 171 (H): N 120.286 120.286 119.037 1.249 RESID 171 (H): HA 5.730 5.730 4.728 1.002 RESID 171 (H): H 8.513 8.513 8.109 0.404 RESID 172 (F): N 120.919 120.919 124.319 -3.400 RESID 172 (F): H 8.457 8.457 8.557 -0.100 RESID 173 (D): N 123.993 123.993 121.881 2.112 RESID 173 (D): HA 3.896 3.896 5.197 -1.301 RESID 173 (D): H 7.915 7.915 8.911 -0.996 RESID 174 (E): N 132.684 132.684 124.148 8.536 RESID 174 (E): H 9.461 9.461 8.525 0.936 RESID 175 (D): N 117.313 117.313 118.638 -1.325 RESID 175 (D): HA 4.797 4.797 4.472 0.325 RESID 175 (D): H 8.756 8.756 8.163 0.593 RESID 176 (E): N 116.511 116.511 118.910 -2.399 RESID 176 (E): H 7.154 7.154 7.771 -0.617 RESID 177 (R): N 121.920 121.920 125.153 -3.233 RESID 177 (R): HA 4.625 4.625 4.352 0.273 RESID 177 (R): H 7.555 7.555 8.238 -0.683 RESID 178 (W): N 129.182 129.182 127.028 2.154 RESID 178 (W): HA 5.113 5.113 5.489 -0.376 RESID 178 (W): H 8.788 8.788 8.706 0.082 RESID 179 (T): N 112.874 112.874 115.648 -2.774 RESID 179 (T): HA 5.015 5.015 4.759 0.256 RESID 179 (T): H 8.946 8.946 8.833 0.113 RESID 180 (D): N 121.969 121.969 127.605 -5.636 RESID 180 (D): HA 4.422 4.422 4.871 -0.449 RESID 180 (D): H 8.478 8.478 8.748 -0.270 RESID 181 (G): N 110.059 110.059 108.401 1.658 RESID 181 (G): H 8.572 8.572 8.417 0.155 RESID 182 (S): N 115.564 115.564 117.271 -1.707 RESID 182 (S): HA 4.599 4.599 4.365 0.234 RESID 182 (S): H 8.173 8.173 8.061 0.112 RESID 183 (S): N 117.066 117.066 113.698 3.368 RESID 183 (S): H 7.819 7.819 8.283 -0.464 RESID 184 (L): N 121.954 121.954 121.844 0.110 RESID 184 (L): HA 4.362 4.362 4.326 0.036 RESID 184 (L): H 8.104 8.104 7.327 0.777 RESID 185 (G): N 108.989 108.989 105.050 3.939 RESID 185 (G): H 7.954 7.954 7.345 0.609 RESID 186 (I): N 123.084 123.084 121.762 1.322 RESID 186 (I): HA 3.779 3.779 3.413 0.366 RESID 186 (I): H 8.878 8.878 7.867 1.011 RESID 187 (N): N 126.999 126.999 123.229 3.770 RESID 187 (N): HA 4.396 4.396 4.854 -0.458 RESID 187 (N): H 8.575 8.575 7.640 0.935 RESID 188 (F): N 129.819 129.819 128.019 1.800 RESID 188 (F): HA 4.591 4.591 4.393 0.198 RESID 188 (F): H 9.365 9.365 8.259 1.106 RESID 189 (L): N 119.292 119.292 121.096 -1.804 RESID 189 (L): HA 3.833 3.833 3.442 0.391 RESID 189 (L): H 8.551 8.551 8.307 0.244 RESID 191 (A): N 120.347 120.347 119.904 0.443 RESID 191 (A): HA 4.297 4.297 4.310 -0.013 RESID 191 (A): H 7.973 7.973 7.887 0.086 RESID 192 (A): N 121.365 121.365 121.632 -0.267 RESID 192 (A): HA 4.017 4.017 3.737 0.280 RESID 192 (A): H 9.258 9.258 8.082 1.176 RESID 193 (T): N 117.027 117.027 113.454 3.573 RESID 193 (T): HA 3.825 3.825 3.650 0.175 RESID 193 (T): H 8.209 8.209 7.825 0.384 RESID 194 (H): N 120.231 120.231 122.596 -2.365 RESID 194 (H): HA 4.233 4.233 4.298 -0.065 RESID 194 (H): H 7.805 7.805 7.846 -0.041 RESID 195 (A): N 121.346 121.346 120.590 0.756 RESID 195 (A): HA 4.180 4.180 4.476 -0.296 RESID 195 (A): H 8.693 8.693 7.579 1.114 RESID 196 (L): N 114.951 114.951 116.740 -1.789 RESID 196 (L): HA 4.158 4.158 4.123 0.035 RESID 196 (L): H 8.714 8.714 8.156 0.558 RESID 197 (G): N 107.954 107.954 106.403 1.551 RESID 197 (G): H 7.540 7.540 7.675 -0.135 RESID 198 (H): N 121.996 121.996 120.984 1.012 RESID 198 (H): HA 4.809 4.809 4.324 0.485 RESID 198 (H): H 7.205 7.205 7.171 0.034 RESID 199 (S): N 118.570 118.570 116.792 1.778 RESID 199 (S): HA 4.448 4.448 4.318 0.130 RESID 199 (S): H 7.886 7.886 7.750 0.136 RESID 200 (L): N 114.779 114.779 117.055 -2.276 RESID 200 (L): H 7.106 7.106 7.707 -0.601 RESID 201 (G): N 108.350 108.350 106.194 2.156 RESID 201 (G): H 8.213 8.213 7.707 0.506 RESID 202 (M): N 119.623 119.623 119.467 0.156 RESID 202 (M): HA 4.484 4.484 4.330 0.154 RESID 202 (M): H 8.189 8.189 7.994 0.195 RESID 203 (G): N 109.770 109.770 105.765 4.005 RESID 203 (G): H 8.413 8.413 8.173 0.240 RESID 204 (H): N 115.793 115.793 117.120 -1.327 RESID 204 (H): HA 5.374 5.374 4.831 0.543 RESID 204 (H): H 8.383 8.383 8.075 0.308 RESID 205 (S): N 115.497 115.497 113.648 1.849 RESID 205 (S): HA 4.721 4.721 4.703 0.018 RESID 205 (S): H 7.223 7.223 8.180 -0.957 RESID 206 (S): N 119.268 119.268 119.647 -0.379 RESID 206 (S): HA 3.721 3.721 4.574 -0.853 RESID 206 (S): H 8.290 8.290 8.787 -0.497 RESID 207 (D): N 126.656 126.656 122.966 3.690 RESID 207 (D): H 8.541 8.541 7.581 0.960 RESID 209 (N): N 115.911 115.911 116.418 -0.507 RESID 209 (N): HA 4.616 4.616 4.817 -0.201 RESID 209 (N): H 8.374 8.374 7.977 0.397 RESID 210 (A): N 124.929 124.929 122.176 2.753 RESID 210 (A): HA 4.154 4.154 4.648 -0.494 RESID 210 (A): H 8.182 8.182 7.892 0.290 RESID 211 (V): N 130.383 130.383 123.571 6.812 RESID 211 (V): HA 4.250 4.250 3.250 1.000 RESID 211 (V): H 11.554 11.554 9.459 2.095 RESID 212 (M): N 113.319 113.319 115.915 -2.596 RESID 212 (M): H 7.741 7.741 8.376 -0.635 RESID 213 (Y): N 130.006 130.006 123.446 6.560 RESID 213 (Y): H 7.899 7.899 8.036 -0.137 RESID 215 (T): N 104.747 104.747 108.762 -4.015 RESID 215 (T): HA 4.404 4.404 4.526 -0.122 RESID 215 (T): H 6.402 6.402 7.170 -0.768 RESID 216 (Y): N 124.699 124.699 124.221 0.478 RESID 216 (Y): H 8.341 8.341 8.846 -0.505 RESID 217 (G): N 116.288 116.288 112.570 3.718 RESID 217 (G): H 7.685 7.685 7.400 0.285 RESID 218 (N): N 119.920 119.920 117.907 2.013 RESID 218 (N): HA 4.620 4.620 4.360 0.260 RESID 218 (N): H 8.221 8.221 8.562 -0.341 RESID 219 (G): N 109.601 109.601 107.011 2.590 RESID 219 (G): H 8.072 8.072 7.340 0.732 RESID 220 (D): N 123.006 123.006 123.096 -0.090 RESID 220 (D): H 8.280 8.280 8.269 0.011 RESID 222 (Q): N 116.642 116.642 123.271 -6.629 RESID 222 (Q): H 8.215 8.215 8.674 -0.459 RESID 223 (N): N 118.361 118.361 114.237 4.124 RESID 223 (N): H 7.970 7.970 8.150 -0.180 RESID 225 (K): N 122.215 122.215 125.960 -3.745 RESID 225 (K): HA 4.416 4.416 4.741 -0.325 RESID 225 (K): H 7.656 7.656 8.087 -0.431 RESID 226 (L): N 119.165 119.165 122.563 -3.398 RESID 226 (L): HA 4.088 4.088 4.426 -0.338 RESID 226 (L): H 7.984 7.984 8.439 -0.455 RESID 227 (S): N 120.520 120.520 116.375 4.145 RESID 227 (S): HA 4.676 4.676 4.629 0.047 RESID 227 (S): H 9.646 9.646 9.430 0.216 RESID 228 (Q): HA 4.674 4.674 4.153 0.521 RESID 229 (D): HA 4.374 4.374 4.536 -0.162 RESID 229 (D): H 8.113 8.113 8.219 -0.106 RESID 230 (D): N 119.878 119.878 119.942 -0.064 RESID 230 (D): HA 4.338 4.338 4.505 -0.167 RESID 230 (D): H 7.397 7.397 7.957 -0.560 RESID 231 (I): N 120.389 120.389 119.856 0.533 RESID 231 (I): HA 3.655 3.655 3.716 -0.061 RESID 231 (I): H 8.100 8.100 7.509 0.591 RESID 232 (K): N 119.084 119.084 119.504 -0.420 RESID 232 (K): HA 4.095 4.095 4.136 -0.041 RESID 232 (K): H 8.581 8.581 8.354 0.227 RESID 233 (G): N 106.424 106.424 105.966 0.458 RESID 233 (G): H 8.061 8.061 8.174 -0.113 RESID 234 (I): N 125.166 125.166 122.691 2.475 RESID 234 (I): H 8.517 8.517 7.306 1.211 RESID 235 (Q): N 122.969 122.969 118.713 4.256 RESID 235 (Q): HA 4.381 4.381 2.783 1.598 RESID 235 (Q): H 8.291 8.291 8.343 -0.052 RESID 236 (K): N 123.770 123.770 120.540 3.230 RESID 236 (K): H 8.035 8.035 7.309 0.726 RESID 237 (L): N 116.854 116.854 121.320 -4.466 RESID 237 (L): HA 3.959 3.959 4.221 -0.262 RESID 237 (L): H 6.886 6.886 7.488 -0.602 RESID 238 (Y): N 112.132 112.132 113.931 -1.799 RESID 238 (Y): HA 4.626 4.626 4.783 -0.157 RESID 238 (Y): H 7.459 7.459 7.180 0.279 RESID 239 (G): N 110.898 110.898 109.198 1.700 RESID 239 (G): H 8.442 8.442 7.397 1.045 RESID 240 (K): N 114.400 114.400 119.953 -5.553 RESID 240 (K): HA 4.804 4.804 4.394 0.410 RESID 240 (K): H 7.865 7.865 8.191 -0.326 RESID 241 (R): N 123.851 123.851 122.181 1.670 RESID 241 (R): H 7.760 7.760 8.701 -0.941 RESID 242 (S): N 135.647 135.647 119.442 16.205 RESID 242 (S): H 9.158 9.158 8.657 0.501 N HA C CA CB H RESID 4 (A): 4.832 ----- ----- ----- ----- -0.060 RESID 5 (G): 3.442 ----- ----- ----- ----- 0.485 RESID 6 (G): 0.529 ----- ----- ----- ----- 0.674 RESID 7 (M): -1.795 ----- ----- ----- ----- 0.485 RESID 8 (S): -4.096 -0.425 ----- ----- ----- 0.143 RESID 9 (E): -0.128 0.179 ----- ----- ----- -0.160 RESID 10 (L): 1.295 ----- ----- ----- ----- 0.148 RESID 11 (Q): 0.676 0.196 ----- ----- ----- -0.104 RESID 12 (W): -0.354 ----- ----- ----- ----- 0.231 RESID 13 (E): 3.119 ----- ----- ----- ----- -0.128 RESID 14 (Q): 1.363 0.175 ----- ----- ----- 0.689 RESID 15 (A): 0.767 0.494 ----- ----- ----- 0.041 RESID 16 (Q): 0.556 -0.066 ----- ----- ----- 0.281 RESID 17 (D): 1.308 0.059 ----- ----- ----- 0.511 RESID 18 (Y): 2.875 ----- ----- ----- ----- 1.024 RESID 19 (L): -1.880 -0.041 ----- ----- ----- 0.852 RESID 20 (K): 6.928 -0.172 ----- ----- ----- 0.983 RESID 21 (R): -0.938 -0.545 ----- ----- ----- 0.494 RESID 22 (F): -5.996 ----- ----- ----- ----- -0.166 RESID 23 (Y): 0.829 ----- ----- ----- ----- -0.132 RESID 24 (L): 0.165 -0.670 ----- ----- ----- -0.676 RESID 25 (Y): -2.502 -0.186 ----- ----- ----- -0.791 RESID 26 (D): 2.303 0.033 ----- ----- ----- 0.121 RESID 28 (E): 1.800 0.050 ----- ----- ----- 0.708 RESID 29 (T): 0.181 0.046 ----- ----- ----- -1.278 RESID 30 (K): -0.122 0.073 ----- ----- ----- 0.679 RESID 32 (A): -2.150 0.015 ----- ----- ----- -0.448 RESID 33 (N): 2.089 -0.018 ----- ----- ----- -0.401 RESID 34 (S): 0.279 0.134 ----- ----- ----- 0.612 RESID 35 (L): 1.546 -0.346 ----- ----- ----- -0.478 RESID 36 (E): 0.336 -0.237 ----- ----- ----- 0.147 RESID 37 (A): -1.102 -0.022 ----- ----- ----- 0.327 RESID 38 (K): 1.145 0.295 ----- ----- ----- 0.694 RESID 39 (L): 1.330 -0.128 ----- ----- ----- 0.416 RESID 40 (K): -1.837 0.805 ----- ----- ----- 0.008 RESID 41 (E): 3.066 -0.005 ----- ----- ----- -0.732 RESID 42 (M): 4.442 -0.528 ----- ----- ----- 0.085 RESID 43 (Q): -0.050 -0.178 ----- ----- ----- 0.072 RESID 44 (K): -0.083 -0.090 ----- ----- ----- 0.072 RESID 45 (F): 3.466 -0.295 ----- ----- ----- 0.698 RESID 46 (F): -1.948 0.168 ----- ----- ----- 0.217 RESID 47 (G): 4.388 ----- ----- ----- ----- 0.507 RESID 48 (L): -0.790 ----- ----- ----- ----- 1.128 RESID 49 (P): ----- -0.124 ----- ----- ----- ----- RESID 50 (I): 7.188 ----- ----- ----- ----- 1.003 RESID 51 (T): 0.920 ----- ----- ----- ----- -0.104 RESID 52 (G): -0.370 ----- ----- ----- ----- -0.418 RESID 53 (M): -4.382 -0.726 ----- ----- ----- 0.186 RESID 54 (L): -6.401 -0.999 ----- ----- ----- -0.441 RESID 55 (N): -2.288 -0.301 ----- ----- ----- -2.177 RESID 56 (S): 5.900 0.052 ----- ----- ----- 0.078 RESID 57 (R): 0.771 0.213 ----- ----- ----- -0.840 RESID 58 (V): 2.262 0.067 ----- ----- ----- -0.291 RESID 59 (I): 1.420 -0.552 ----- ----- ----- -0.568 RESID 60 (E): -0.894 ----- ----- ----- ----- 0.060 RESID 61 (I): 2.868 -0.438 ----- ----- ----- -0.385 RESID 62 (M): 5.262 -0.936 ----- ----- ----- 0.556 RESID 63 (Q): -2.713 -0.097 ----- ----- ----- 0.021 RESID 64 (K): 0.934 0.129 ----- ----- ----- -0.181 RESID 66 (R): -9.993 -0.240 ----- ----- ----- 0.295 RESID 67 (C): -0.741 -0.240 ----- ----- ----- -1.479 RESID 68 (G): -1.492 ----- ----- ----- ----- 0.670 RESID 69 (V): 10.748 -0.844 ----- ----- ----- 1.840 RESID 71 (D): -2.265 0.014 ----- ----- ----- -0.350 RESID 72 (V): -3.341 1.111 ----- ----- ----- -0.823 RESID 73 (A): -3.023 -0.099 ----- ----- ----- 1.714 RESID 74 (E): -1.327 -0.352 ----- ----- ----- 0.217 RESID 75 (Y): -0.855 -0.272 ----- ----- ----- 0.597 RESID 76 (S): -1.335 ----- ----- ----- ----- -1.055 RESID 77 (L): 3.344 -0.086 ----- ----- ----- -0.806 RESID 78 (F): -3.787 -0.077 ----- ----- ----- -0.203 RESID 79 (P): ----- 0.122 ----- ----- ----- ----- RESID 80 (N): -1.146 -0.213 ----- ----- ----- -0.244 RESID 81 (S): ----- -0.335 ----- ----- ----- ----- RESID 83 (K): -0.069 -0.403 ----- ----- ----- -0.024 RESID 84 (W): 0.494 -0.594 ----- ----- ----- -0.567 RESID 85 (T): -5.265 0.248 ----- ----- ----- 0.975 RESID 86 (S): 1.127 0.371 ----- ----- ----- 0.780 RESID 87 (K): -1.893 -0.073 ----- ----- ----- -0.387 RESID 88 (V): 5.846 0.140 ----- ----- ----- 0.002 RESID 89 (V): 6.934 -0.424 ----- ----- ----- -0.381 RESID 90 (T): 0.033 0.114 ----- ----- ----- 0.498 RESID 91 (Y): -1.469 0.033 ----- ----- ----- 0.387 RESID 92 (R): -0.309 -0.167 ----- ----- ----- -0.070 RESID 93 (I): 1.474 -0.024 ----- ----- ----- -0.121 RESID 94 (V): 2.273 -0.206 ----- ----- ----- 1.021 RESID 95 (S): -2.192 -0.134 ----- ----- ----- -0.224 RESID 96 (Y): -3.090 ----- ----- ----- ----- 0.045 RESID 98 (R): 3.110 -0.068 ----- ----- ----- 0.143 RESID 99 (D): 1.636 -0.321 ----- ----- ----- 0.961 RESID 100 (L): -1.560 0.325 ----- ----- ----- -0.386 RESID 102 (H): ----- -0.092 ----- ----- ----- ----- RESID 103 (I): 1.064 0.265 ----- ----- ----- 0.247 RESID 104 (T): 2.423 -0.192 ----- ----- ----- -0.918 RESID 105 (V): 0.551 -0.094 ----- ----- ----- 0.160 RESID 106 (D): 0.393 ----- ----- ----- ----- 0.384 RESID 107 (R): 2.318 0.091 ----- ----- ----- 0.949 RESID 108 (L): 1.343 0.263 ----- ----- ----- 0.515 RESID 109 (V): 0.078 0.068 ----- ----- ----- -0.060 RESID 110 (S): -2.613 0.536 ----- ----- ----- 0.031 RESID 111 (K): 0.612 0.076 ----- ----- ----- -0.120 RESID 112 (A): 2.188 0.465 ----- ----- ----- 0.305 RESID 113 (L): -2.301 0.260 ----- ----- ----- 0.308 RESID 114 (N): 1.204 0.049 ----- ----- ----- 0.442 RESID 115 (M): 2.384 0.080 ----- ----- ----- 0.700 RESID 116 (W): 0.451 0.030 ----- ----- ----- -0.727 RESID 117 (G): -0.765 ----- ----- ----- ----- 1.859 RESID 118 (K): -1.302 -0.302 ----- ----- ----- 0.446 RESID 119 (E): -4.136 0.387 ----- ----- ----- -0.519 RESID 120 (I): -8.922 0.783 ----- ----- ----- -0.503 RESID 121 (P): ----- 0.030 ----- ----- ----- ----- RESID 122 (L): -0.985 -0.137 ----- ----- ----- -1.182 RESID 123 (H): -2.904 0.078 ----- ----- ----- -0.719 RESID 124 (F): -0.463 0.777 ----- ----- ----- 0.764 RESID 125 (R): 0.432 -0.160 ----- ----- ----- -0.346 RESID 126 (K): 5.414 -0.512 ----- ----- ----- -0.100 RESID 127 (V): -2.317 0.246 ----- ----- ----- 0.942 RESID 128 (V): -4.534 0.100 ----- ----- ----- 0.293 RESID 129 (W): -0.902 -0.045 ----- ----- ----- -0.106 RESID 130 (G): -3.920 ----- ----- ----- ----- 0.548 RESID 131 (T): 2.093 -0.344 ----- ----- ----- -0.033 RESID 132 (A): -0.621 0.019 ----- ----- ----- -0.673 RESID 133 (D): 0.366 -0.207 ----- ----- ----- -0.238 RESID 134 (I): 2.613 0.031 ----- ----- ----- 0.804 RESID 135 (M): 0.189 -0.211 ----- ----- ----- -1.476 RESID 136 (I): 1.145 1.160 ----- ----- ----- 1.022 RESID 137 (G): -0.125 ----- ----- ----- ----- 0.677 RESID 138 (F): -1.032 0.008 ----- ----- ----- -0.810 RESID 139 (A): -1.038 0.078 ----- ----- ----- -0.096 RESID 140 (R): -1.576 0.382 ----- ----- ----- 0.067 RESID 141 (G): 2.421 ----- ----- ----- ----- 0.510 RESID 143 (H): 3.810 ----- ----- ----- ----- 1.026 RESID 145 (D): -1.490 0.146 ----- ----- ----- -1.293 RESID 146 (S): ----- -0.250 ----- ----- ----- 0.700 RESID 147 (Y): -1.815 0.599 ----- ----- ----- -1.073 RESID 149 (F): 1.811 ----- ----- ----- ----- -0.525 RESID 150 (D): -0.702 0.508 ----- ----- ----- -0.464 RESID 151 (G): 4.643 ----- ----- ----- ----- 0.995 RESID 152 (P): ----- -0.520 ----- ----- ----- ----- RESID 153 (G): 2.655 ----- ----- ----- ----- 3.094 RESID 154 (N): -4.261 -0.147 ----- ----- ----- 0.673 RESID 155 (T): 4.626 1.448 ----- ----- ----- 0.901 RESID 156 (L): -1.658 0.287 ----- ----- ----- -0.457 RESID 157 (A): -1.738 0.305 ----- ----- ----- 0.124 RESID 158 (H): -3.427 -0.315 ----- ----- ----- 0.329 RESID 159 (A): -4.712 -0.221 ----- ----- ----- -2.158 RESID 160 (F): -1.874 -0.152 ----- ----- ----- -0.914 RESID 161 (A): -0.673 0.179 ----- ----- ----- -0.127 RESID 162 (P): ----- -1.643 ----- ----- ----- ----- RESID 163 (G): -2.879 ----- ----- ----- ----- -1.508 RESID 165 (G): ----- ----- ----- ----- ----- 0.613 RESID 166 (L): ----- 0.097 ----- ----- ----- ----- RESID 167 (G): -0.813 ----- ----- ----- ----- 0.463 RESID 168 (G): 11.532 ----- ----- ----- ----- -0.657 RESID 169 (D): 1.807 ----- ----- ----- ----- 0.830 RESID 170 (A): -3.138 0.240 ----- ----- ----- 0.414 RESID 171 (H): 1.249 1.002 ----- ----- ----- 0.404 RESID 172 (F): -3.400 ----- ----- ----- ----- -0.100 RESID 173 (D): 2.112 -1.301 ----- ----- ----- -0.996 RESID 174 (E): 8.536 ----- ----- ----- ----- 0.936 RESID 175 (D): -1.325 0.325 ----- ----- ----- 0.593 RESID 176 (E): -2.399 ----- ----- ----- ----- -0.617 RESID 177 (R): -3.233 0.273 ----- ----- ----- -0.683 RESID 178 (W): 2.154 -0.376 ----- ----- ----- 0.082 RESID 179 (T): -2.774 0.256 ----- ----- ----- 0.113 RESID 180 (D): -5.636 -0.449 ----- ----- ----- -0.270 RESID 181 (G): 1.658 ----- ----- ----- ----- 0.155 RESID 182 (S): -1.707 0.234 ----- ----- ----- 0.112 RESID 183 (S): 3.368 ----- ----- ----- ----- -0.464 RESID 184 (L): 0.110 0.036 ----- ----- ----- 0.777 RESID 185 (G): 3.939 ----- ----- ----- ----- 0.609 RESID 186 (I): 1.322 0.366 ----- ----- ----- 1.011 RESID 187 (N): 3.770 -0.458 ----- ----- ----- 0.935 RESID 188 (F): 1.800 0.198 ----- ----- ----- 1.106 RESID 189 (L): -1.804 0.391 ----- ----- ----- 0.244 RESID 191 (A): 0.443 -0.013 ----- ----- ----- 0.086 RESID 192 (A): -0.267 0.280 ----- ----- ----- 1.176 RESID 193 (T): 3.573 0.175 ----- ----- ----- 0.384 RESID 194 (H): -2.365 -0.065 ----- ----- ----- -0.041 RESID 195 (A): 0.756 -0.296 ----- ----- ----- 1.114 RESID 196 (L): -1.789 0.035 ----- ----- ----- 0.558 RESID 197 (G): 1.551 ----- ----- ----- ----- -0.135 RESID 198 (H): 1.012 0.485 ----- ----- ----- 0.034 RESID 199 (S): 1.778 0.130 ----- ----- ----- 0.136 RESID 200 (L): -2.276 ----- ----- ----- ----- -0.601 RESID 201 (G): 2.156 ----- ----- ----- ----- 0.506 RESID 202 (M): 0.156 0.154 ----- ----- ----- 0.195 RESID 203 (G): 4.005 ----- ----- ----- ----- 0.240 RESID 204 (H): -1.327 0.543 ----- ----- ----- 0.308 RESID 205 (S): 1.849 0.018 ----- ----- ----- -0.957 RESID 206 (S): -0.379 -0.853 ----- ----- ----- -0.497 RESID 207 (D): 3.690 ----- ----- ----- ----- 0.960 RESID 209 (N): -0.507 -0.201 ----- ----- ----- 0.397 RESID 210 (A): 2.753 -0.494 ----- ----- ----- 0.290 RESID 211 (V): 6.812 1.000 ----- ----- ----- 2.095 RESID 212 (M): -2.596 ----- ----- ----- ----- -0.635 RESID 213 (Y): 6.560 ----- ----- ----- ----- -0.137 RESID 215 (T): -4.015 -0.122 ----- ----- ----- -0.768 RESID 216 (Y): 0.478 ----- ----- ----- ----- -0.505 RESID 217 (G): 3.718 ----- ----- ----- ----- 0.285 RESID 218 (N): 2.013 0.260 ----- ----- ----- -0.341 RESID 219 (G): 2.590 ----- ----- ----- ----- 0.732 RESID 220 (D): -0.090 ----- ----- ----- ----- 0.011 RESID 222 (Q): -6.629 ----- ----- ----- ----- -0.459 RESID 223 (N): 4.124 ----- ----- ----- ----- -0.180 RESID 225 (K): -3.745 -0.325 ----- ----- ----- -0.431 RESID 226 (L): -3.398 -0.338 ----- ----- ----- -0.455 RESID 227 (S): 4.145 0.047 ----- ----- ----- 0.216 RESID 228 (Q): ----- 0.521 ----- ----- ----- ----- RESID 229 (D): ----- -0.162 ----- ----- ----- -0.106 RESID 230 (D): -0.064 -0.167 ----- ----- ----- -0.560 RESID 231 (I): 0.533 -0.061 ----- ----- ----- 0.591 RESID 232 (K): -0.420 -0.041 ----- ----- ----- 0.227 RESID 233 (G): 0.458 ----- ----- ----- ----- -0.113 RESID 234 (I): 2.475 ----- ----- ----- ----- 1.211 RESID 235 (Q): 4.256 1.598 ----- ----- ----- -0.052 RESID 236 (K): 3.230 ----- ----- ----- ----- 0.726 RESID 237 (L): -4.466 -0.262 ----- ----- ----- -0.602 RESID 238 (Y): -1.799 -0.157 ----- ----- ----- 0.279 RESID 239 (G): 1.700 ----- ----- ----- ----- 1.045 RESID 240 (K): -5.553 0.410 ----- ----- ----- -0.326 RESID 241 (R): 1.670 ----- ----- ----- ----- -0.941 RESID 242 (S): 16.205 ----- ----- ----- ----- 0.501 DATA CS_STAT_INFO N RMS: 3.311 ppm Count: 212 Average Difference: -0.345 +/- 3.300 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 205 Average Difference: 0.005 +/- 0.431 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.711 ppm Count: 215 Average Difference: -0.096 +/- 0.707 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 126.839 -5.149 RESID 3 (E): H 8.332 8.332 9.099 -0.767 RESID 4 (A): N 124.526 124.526 119.220 5.306 RESID 4 (A): H 8.111 8.111 8.380 -0.269 RESID 5 (G): N 108.229 108.229 105.585 2.644 RESID 5 (G): H 8.286 8.286 7.484 0.802 RESID 6 (G): N 108.867 108.867 108.538 0.329 RESID 6 (G): H 8.239 8.239 7.624 0.615 RESID 7 (M): N 119.984 119.984 118.486 1.498 RESID 7 (M): H 8.044 8.044 7.201 0.843 RESID 8 (S): N 118.771 118.771 114.716 4.055 RESID 8 (S): HA 4.239 4.239 4.463 -0.224 RESID 8 (S): H 8.738 8.738 8.436 0.302 RESID 9 (E): N 122.551 122.551 128.425 -5.874 RESID 9 (E): HA 4.252 4.252 4.148 0.104 RESID 9 (E): H 8.919 8.919 9.056 -0.137 RESID 10 (L): N 120.638 120.638 119.655 0.983 RESID 10 (L): H 8.017 8.017 7.418 0.599 RESID 11 (Q): N 119.889 119.889 118.252 1.637 RESID 11 (Q): HA 4.134 4.134 4.100 0.034 RESID 11 (Q): H 7.807 7.807 7.878 -0.071 RESID 12 (W): N 120.951 120.951 122.460 -1.509 RESID 12 (W): H 8.202 8.202 8.919 -0.717 RESID 13 (E): N 121.870 121.870 119.044 2.826 RESID 13 (E): H 8.436 8.436 8.241 0.195 RESID 14 (Q): N 120.646 120.646 117.818 2.828 RESID 14 (Q): HA 4.169 4.169 3.811 0.358 RESID 14 (Q): H 8.159 8.159 7.565 0.594 RESID 15 (A): N 123.216 123.216 122.915 0.301 RESID 15 (A): HA 4.338 4.338 3.740 0.598 RESID 15 (A): H 8.355 8.355 7.674 0.681 RESID 16 (Q): N 117.766 117.766 116.154 1.612 RESID 16 (Q): HA 3.705 3.705 3.719 -0.014 RESID 16 (Q): H 8.440 8.440 7.533 0.907 RESID 17 (D): N 120.090 120.090 119.798 0.292 RESID 17 (D): HA 4.463 4.463 4.405 0.058 RESID 17 (D): H 7.899 7.899 7.347 0.552 RESID 18 (Y): N 122.296 122.296 118.589 3.707 RESID 18 (Y): H 8.264 8.264 8.400 -0.136 RESID 19 (L): N 117.675 117.675 120.172 -2.497 RESID 19 (L): HA 4.125 4.125 4.255 -0.130 RESID 19 (L): H 8.687 8.687 7.803 0.884 RESID 20 (K): N 124.620 124.620 118.423 6.197 RESID 20 (K): HA 4.143 4.143 4.232 -0.089 RESID 20 (K): H 8.790 8.790 7.633 1.157 RESID 21 (R): N 117.608 117.608 116.386 1.222 RESID 21 (R): HA 3.697 3.697 4.296 -0.599 RESID 21 (R): H 7.835 7.835 7.487 0.348 RESID 22 (F): N 112.136 112.136 118.872 -6.736 RESID 22 (F): H 8.003 8.003 8.080 -0.077 RESID 23 (Y): N 116.244 116.244 115.199 1.045 RESID 23 (Y): H 7.678 7.678 7.888 -0.210 RESID 24 (L): N 115.582 115.582 114.576 1.006 RESID 24 (L): HA 4.135 4.135 4.520 -0.385 RESID 24 (L): H 7.238 7.238 7.833 -0.595 RESID 25 (Y): N 119.996 119.996 124.784 -4.788 RESID 25 (Y): HA 4.405 4.405 4.556 -0.151 RESID 25 (Y): H 7.826 7.826 8.411 -0.585 RESID 26 (D): N 129.292 129.292 127.916 1.376 RESID 26 (D): HA 4.461 4.461 4.342 0.119 RESID 26 (D): H 8.121 8.121 8.258 -0.137 RESID 28 (E): N 122.115 122.115 122.177 -0.062 RESID 28 (E): HA 4.281 4.281 4.204 0.077 RESID 28 (E): H 8.262 8.262 8.284 -0.022 RESID 29 (T): N 114.171 114.171 114.138 0.033 RESID 29 (T): HA 4.222 4.222 4.271 -0.049 RESID 29 (T): H 7.496 7.496 8.178 -0.682 RESID 30 (K): N 123.019 123.019 123.132 -0.113 RESID 30 (K): HA 4.218 4.218 4.044 0.174 RESID 30 (K): H 8.154 8.154 7.339 0.815 RESID 32 (A): N 126.481 126.481 123.849 2.632 RESID 32 (A): HA 4.250 4.250 4.090 0.160 RESID 32 (A): H 8.424 8.424 8.830 -0.406 RESID 33 (N): N 116.834 116.834 114.293 2.541 RESID 33 (N): HA 4.698 4.698 4.724 -0.026 RESID 33 (N): H 8.312 8.312 8.337 -0.025 RESID 34 (S): N 116.960 116.960 118.274 -1.314 RESID 34 (S): HA 4.522 4.522 4.332 0.190 RESID 34 (S): H 8.112 8.112 7.871 0.241 RESID 35 (L): N 125.335 125.335 120.732 4.603 RESID 35 (L): HA 3.551 3.551 4.053 -0.502 RESID 35 (L): H 8.324 8.324 8.941 -0.617 RESID 36 (E): N 119.302 119.302 120.109 -0.807 RESID 36 (E): HA 3.943 3.943 4.061 -0.118 RESID 36 (E): H 8.239 8.239 7.843 0.396 RESID 37 (A): N 120.683 120.683 122.535 -1.852 RESID 37 (A): HA 4.047 4.047 4.069 -0.022 RESID 37 (A): H 7.898 7.898 8.183 -0.285 RESID 38 (K): N 119.470 119.470 119.026 0.444 RESID 38 (K): HA 4.333 4.333 4.147 0.186 RESID 38 (K): H 8.217 8.217 7.655 0.562 RESID 39 (L): N 122.664 122.664 120.651 2.013 RESID 39 (L): HA 3.914 3.914 4.020 -0.106 RESID 39 (L): H 8.658 8.658 8.204 0.454 RESID 40 (K): N 118.301 118.301 119.331 -1.030 RESID 40 (K): HA 4.673 4.673 3.931 0.742 RESID 40 (K): H 8.221 8.221 8.333 -0.112 RESID 41 (E): N 121.462 121.462 119.703 1.759 RESID 41 (E): HA 4.068 4.068 3.989 0.079 RESID 41 (E): H 7.736 7.736 8.133 -0.397 RESID 42 (M): N 123.761 123.761 117.810 5.951 RESID 42 (M): HA 4.046 4.046 4.326 -0.280 RESID 42 (M): H 7.672 7.672 7.858 -0.186 RESID 43 (Q): N 120.035 120.035 117.623 2.412 RESID 43 (Q): HA 3.796 3.796 4.148 -0.352 RESID 43 (Q): H 8.904 8.904 7.739 1.165 RESID 44 (K): N 119.131 119.131 118.928 0.203 RESID 44 (K): HA 4.052 4.052 4.493 -0.441 RESID 44 (K): H 8.511 8.511 7.803 0.708 RESID 45 (F): N 123.544 123.544 118.418 5.126 RESID 45 (F): HA 3.850 3.850 4.368 -0.518 RESID 45 (F): H 8.438 8.438 8.440 -0.002 RESID 46 (F): N 112.789 112.789 115.349 -2.560 RESID 46 (F): HA 4.582 4.582 4.704 -0.122 RESID 46 (F): H 8.273 8.273 8.005 0.268 RESID 47 (G): N 110.408 110.408 106.390 4.018 RESID 47 (G): H 7.922 7.922 7.523 0.399 RESID 48 (L): N 121.853 121.853 123.204 -1.351 RESID 48 (L): H 8.747 8.747 7.611 1.136 RESID 49 (P): HA 4.201 4.201 4.371 -0.170 RESID 50 (I): N 127.000 127.000 122.640 4.360 RESID 50 (I): H 8.529 8.529 7.769 0.760 RESID 51 (T): N 116.519 116.519 117.211 -0.692 RESID 51 (T): H 7.980 7.980 8.257 -0.277 RESID 52 (G): N 112.725 112.725 112.068 0.657 RESID 52 (G): H 9.483 9.483 9.760 -0.277 RESID 53 (M): N 116.735 116.735 119.960 -3.225 RESID 53 (M): HA 4.044 4.044 4.932 -0.888 RESID 53 (M): H 7.969 7.969 8.541 -0.572 RESID 54 (L): N 122.602 122.602 126.899 -4.297 RESID 54 (L): HA 3.706 3.706 4.609 -0.903 RESID 54 (L): H 7.926 7.926 8.594 -0.668 RESID 55 (N): N 115.755 115.755 117.964 -2.209 RESID 55 (N): HA 4.740 4.740 4.895 -0.155 RESID 55 (N): H 6.555 6.555 8.502 -1.947 RESID 56 (S): N 121.450 121.450 115.067 6.383 RESID 56 (S): HA 4.662 4.662 4.724 -0.062 RESID 56 (S): H 8.205 8.205 8.013 0.192 RESID 57 (R): N 123.219 123.219 120.747 2.472 RESID 57 (R): HA 4.206 4.206 3.973 0.233 RESID 57 (R): H 7.883 7.883 8.648 -0.765 RESID 58 (V): N 118.843 118.843 116.752 2.091 RESID 58 (V): HA 3.300 3.300 3.316 -0.016 RESID 58 (V): H 7.594 7.594 7.863 -0.269 RESID 59 (I): N 119.212 119.212 117.607 1.605 RESID 59 (I): HA 3.469 3.469 4.028 -0.559 RESID 59 (I): H 7.326 7.326 7.622 -0.296 RESID 60 (E): N 119.544 119.544 121.241 -1.697 RESID 60 (E): H 7.880 7.880 7.423 0.457 RESID 61 (I): N 118.812 118.812 115.679 3.133 RESID 61 (I): HA 3.442 3.442 3.828 -0.386 RESID 61 (I): H 7.217 7.217 7.418 -0.201 RESID 62 (M): N 120.202 120.202 115.879 4.323 RESID 62 (M): HA 3.419 3.419 4.119 -0.700 RESID 62 (M): H 7.820 7.820 7.037 0.783 RESID 63 (Q): N 116.274 116.274 116.721 -0.447 RESID 63 (Q): HA 4.241 4.241 4.246 -0.005 RESID 63 (Q): H 7.442 7.442 7.378 0.064 RESID 64 (K): N 121.450 121.450 120.255 1.195 RESID 64 (K): HA 4.499 4.499 4.389 0.110 RESID 64 (K): H 7.474 7.474 7.821 -0.347 RESID 66 (R): N 113.173 113.173 123.196 -10.023 RESID 66 (R): HA 4.439 4.439 4.552 -0.113 RESID 66 (R): H 8.151 8.151 8.219 -0.068 RESID 67 (C): N 121.794 121.794 123.791 -1.997 RESID 67 (C): HA 4.420 4.420 4.561 -0.141 RESID 67 (C): H 7.709 7.709 9.094 -1.385 RESID 68 (G): N 116.255 116.255 117.997 -1.742 RESID 68 (G): H 9.707 9.707 8.992 0.715 RESID 69 (V): N 126.541 126.541 115.440 11.101 RESID 69 (V): HA 3.807 3.807 4.741 -0.934 RESID 69 (V): H 9.118 9.118 7.359 1.759 RESID 71 (D): N 119.114 119.114 119.497 -0.383 RESID 71 (D): HA 4.483 4.483 4.572 -0.089 RESID 71 (D): H 8.067 8.067 8.489 -0.422 RESID 72 (V): N 112.988 112.988 115.760 -2.772 RESID 72 (V): HA 4.281 4.281 3.458 0.823 RESID 72 (V): H 6.438 6.438 7.244 -0.806 RESID 73 (A): N 125.902 125.902 127.141 -1.239 RESID 73 (A): HA 4.267 4.267 4.379 -0.112 RESID 73 (A): H 8.171 8.171 6.464 1.707 RESID 74 (E): N 120.835 120.835 124.178 -3.343 RESID 74 (E): HA 4.083 4.083 4.319 -0.236 RESID 74 (E): H 8.385 8.385 8.512 -0.127 RESID 75 (Y): N 121.820 121.820 120.385 1.435 RESID 75 (Y): HA 4.394 4.394 4.759 -0.365 RESID 75 (Y): H 8.102 8.102 7.572 0.530 RESID 76 (S): N 117.881 117.881 119.051 -1.170 RESID 76 (S): H 7.718 7.718 8.764 -1.046 RESID 77 (L): N 123.835 123.835 122.838 0.997 RESID 77 (L): HA 4.092 4.092 4.117 -0.025 RESID 77 (L): H 8.033 8.033 8.661 -0.628 RESID 78 (F): N 118.893 118.893 124.121 -5.228 RESID 78 (F): HA 4.845 4.845 4.433 0.412 RESID 78 (F): H 7.822 7.822 7.746 0.076 RESID 79 (P): HA 4.331 4.331 4.247 0.084 RESID 80 (N): N 118.184 118.184 119.585 -1.401 RESID 80 (N): HA 4.680 4.680 4.708 -0.028 RESID 80 (N): H 8.106 8.106 8.278 -0.172 RESID 81 (S): HA 4.636 4.636 4.663 -0.027 RESID 83 (K): N 114.696 114.696 118.475 -3.779 RESID 83 (K): HA 4.223 4.223 4.516 -0.293 RESID 83 (K): H 7.361 7.361 7.491 -0.130 RESID 84 (W): N 122.459 122.459 122.753 -0.294 RESID 84 (W): HA 4.003 4.003 4.715 -0.712 RESID 84 (W): H 8.020 8.020 8.413 -0.393 RESID 85 (T): N 113.482 113.482 121.460 -7.978 RESID 85 (T): HA 4.586 4.586 4.354 0.232 RESID 85 (T): H 8.833 8.833 7.879 0.954 RESID 86 (S): N 117.316 117.316 116.549 0.767 RESID 86 (S): HA 4.665 4.665 4.190 0.475 RESID 86 (S): H 7.724 7.724 6.949 0.775 RESID 87 (K): N 120.411 120.411 123.029 -2.618 RESID 87 (K): HA 4.139 4.139 4.300 -0.161 RESID 87 (K): H 8.312 8.312 8.705 -0.393 RESID 88 (V): N 117.674 117.674 111.723 5.951 RESID 88 (V): HA 4.651 4.651 4.444 0.207 RESID 88 (V): H 7.425 7.425 7.454 -0.029 RESID 89 (V): N 131.493 131.493 124.956 6.537 RESID 89 (V): HA 4.141 4.141 4.791 -0.650 RESID 89 (V): H 8.574 8.574 8.823 -0.249 RESID 90 (T): N 118.245 118.245 118.358 -0.113 RESID 90 (T): HA 5.627 5.627 5.098 0.529 RESID 90 (T): H 9.021 9.021 8.591 0.430 RESID 91 (Y): N 118.267 118.267 120.668 -2.401 RESID 91 (Y): HA 5.674 5.674 5.631 0.043 RESID 91 (Y): H 8.555 8.555 8.696 -0.141 RESID 92 (R): N 120.260 120.260 121.859 -1.599 RESID 92 (R): HA 4.646 4.646 4.711 -0.065 RESID 92 (R): H 8.513 8.513 9.167 -0.654 RESID 93 (I): N 128.361 128.361 125.825 2.536 RESID 93 (I): HA 4.619 4.619 4.442 0.177 RESID 93 (I): H 8.878 8.878 8.986 -0.108 RESID 94 (V): N 126.374 126.374 129.066 -2.692 RESID 94 (V): HA 4.000 4.000 4.033 -0.033 RESID 94 (V): H 9.492 9.492 9.080 0.412 RESID 95 (S): N 113.303 113.303 113.282 0.021 RESID 95 (S): HA 4.705 4.705 4.933 -0.228 RESID 95 (S): H 7.431 7.431 7.518 -0.087 RESID 96 (Y): N 117.054 117.054 117.197 -0.143 RESID 96 (Y): H 8.255 8.255 8.250 0.005 RESID 98 (R): N 128.445 128.445 126.032 2.413 RESID 98 (R): HA 4.338 4.338 4.436 -0.098 RESID 98 (R): H 8.964 8.964 8.777 0.187 RESID 99 (D): N 120.412 120.412 118.898 1.514 RESID 99 (D): HA 4.335 4.335 4.623 -0.288 RESID 99 (D): H 8.695 8.695 8.022 0.673 RESID 100 (L): N 116.851 116.851 121.204 -4.353 RESID 100 (L): HA 4.933 4.933 4.644 0.289 RESID 100 (L): H 6.902 6.902 7.076 -0.174 RESID 102 (H): HA 4.167 4.167 4.149 0.018 RESID 103 (I): N 115.469 115.469 113.340 2.129 RESID 103 (I): HA 4.173 4.173 3.859 0.314 RESID 103 (I): H 8.296 8.296 8.282 0.014 RESID 104 (T): N 119.413 119.413 116.095 3.318 RESID 104 (T): HA 4.019 4.019 4.207 -0.188 RESID 104 (T): H 6.915 6.915 7.867 -0.952 RESID 105 (V): N 123.232 123.232 119.960 3.272 RESID 105 (V): HA 3.414 3.414 3.891 -0.477 RESID 105 (V): H 7.379 7.379 7.627 -0.248 RESID 106 (D): N 120.160 120.160 120.580 -0.420 RESID 106 (D): H 8.615 8.615 7.968 0.647 RESID 107 (R): N 121.041 121.041 119.331 1.710 RESID 107 (R): HA 4.090 4.090 4.022 0.068 RESID 107 (R): H 8.372 8.372 7.184 1.188 RESID 108 (L): N 121.644 121.644 120.222 1.422 RESID 108 (L): HA 4.253 4.253 3.862 0.391 RESID 108 (L): H 8.768 8.768 8.175 0.593 RESID 109 (V): N 120.347 120.347 118.980 1.367 RESID 109 (V): HA 3.371 3.371 3.291 0.080 RESID 109 (V): H 8.762 8.762 8.007 0.755 RESID 110 (S): N 112.949 112.949 115.344 -2.395 RESID 110 (S): HA 4.270 4.270 3.811 0.459 RESID 110 (S): H 7.605 7.605 7.471 0.134 RESID 111 (K): N 122.434 122.434 120.951 1.483 RESID 111 (K): HA 4.042 4.042 3.879 0.163 RESID 111 (K): H 8.146 8.146 8.269 -0.123 RESID 112 (A): N 124.099 124.099 121.425 2.674 RESID 112 (A): HA 4.077 4.077 3.644 0.433 RESID 112 (A): H 8.270 8.270 7.536 0.734 RESID 113 (L): N 116.251 116.251 117.917 -1.666 RESID 113 (L): HA 3.722 3.722 3.618 0.104 RESID 113 (L): H 8.019 8.019 7.922 0.097 RESID 114 (N): N 116.659 116.659 116.774 -0.115 RESID 114 (N): HA 4.529 4.529 4.549 -0.020 RESID 114 (N): H 8.197 8.197 7.860 0.337 RESID 115 (M): N 122.118 122.118 120.231 1.887 RESID 115 (M): HA 4.013 4.013 4.055 -0.042 RESID 115 (M): H 7.918 7.918 7.248 0.670 RESID 116 (W): N 117.117 117.117 117.671 -0.554 RESID 116 (W): HA 4.510 4.510 4.345 0.165 RESID 116 (W): H 6.773 6.773 7.771 -0.998 RESID 117 (G): N 104.656 104.656 106.598 -1.942 RESID 117 (G): H 9.305 9.305 7.577 1.728 RESID 118 (K): N 118.567 118.567 119.708 -1.141 RESID 118 (K): HA 4.177 4.177 4.194 -0.017 RESID 118 (K): H 7.947 7.947 7.653 0.294 RESID 119 (E): N 113.899 113.899 117.409 -3.510 RESID 119 (E): HA 4.808 4.808 4.326 0.482 RESID 119 (E): H 7.773 7.773 7.897 -0.124 RESID 120 (I): N 111.215 111.215 119.049 -7.834 RESID 120 (I): HA 5.321 5.321 4.625 0.696 RESID 120 (I): H 7.528 7.528 7.554 -0.026 RESID 121 (P): HA 4.621 4.621 4.464 0.157 RESID 122 (L): N 121.481 121.481 118.563 2.918 RESID 122 (L): HA 4.292 4.292 4.444 -0.152 RESID 122 (L): H 6.815 6.815 7.583 -0.768 RESID 123 (H): N 120.769 120.769 122.507 -1.738 RESID 123 (H): HA 4.592 4.592 4.759 -0.167 RESID 123 (H): H 7.709 7.709 8.482 -0.773 RESID 124 (F): N 120.530 120.530 118.376 2.154 RESID 124 (F): HA 5.812 5.812 5.221 0.591 RESID 124 (F): H 8.306 8.306 7.340 0.966 RESID 125 (R): N 123.891 123.891 123.622 0.269 RESID 125 (R): HA 4.653 4.653 4.801 -0.148 RESID 125 (R): H 8.408 8.408 8.859 -0.451 RESID 126 (K): N 130.178 130.178 126.082 4.096 RESID 126 (K): HA 3.361 3.361 3.650 -0.289 RESID 126 (K): H 8.468 8.468 8.539 -0.071 RESID 127 (V): N 125.180 125.180 125.033 0.147 RESID 127 (V): HA 4.508 4.508 4.380 0.128 RESID 127 (V): H 8.679 8.679 7.786 0.893 RESID 128 (V): N 117.584 117.584 119.260 -1.676 RESID 128 (V): HA 4.286 4.286 4.504 -0.218 RESID 128 (V): H 8.469 8.469 8.346 0.123 RESID 129 (W): N 119.805 119.805 120.516 -0.711 RESID 129 (W): HA 4.686 4.686 4.756 -0.070 RESID 129 (W): H 7.447 7.447 7.644 -0.197 RESID 130 (G): N 109.844 109.844 112.676 -2.832 RESID 130 (G): H 8.072 8.072 7.758 0.314 RESID 131 (T): N 116.125 116.125 112.399 3.726 RESID 131 (T): HA 4.123 4.123 4.089 0.034 RESID 131 (T): H 8.196 8.196 8.088 0.108 RESID 132 (A): N 129.613 129.613 131.133 -1.520 RESID 132 (A): HA 4.511 4.511 4.456 0.055 RESID 132 (A): H 7.919 7.919 8.221 -0.302 RESID 133 (D): N 123.004 123.004 123.648 -0.644 RESID 133 (D): HA 4.442 4.442 4.606 -0.164 RESID 133 (D): H 8.248 8.248 8.478 -0.230 RESID 134 (I): N 125.478 125.478 121.935 3.543 RESID 134 (I): HA 4.093 4.093 4.413 -0.320 RESID 134 (I): H 8.804 8.804 8.435 0.369 RESID 135 (M): N 127.471 127.471 127.950 -0.479 RESID 135 (M): HA 5.194 5.194 5.125 0.069 RESID 135 (M): H 7.437 7.437 8.862 -1.425 RESID 136 (I): N 125.040 125.040 124.567 0.473 RESID 136 (I): HA 5.577 5.577 4.883 0.694 RESID 136 (I): H 9.085 9.085 8.523 0.562 RESID 137 (G): N 112.059 112.059 113.913 -1.854 RESID 137 (G): H 8.568 8.568 8.030 0.537 RESID 138 (F): N 119.447 119.447 119.838 -0.391 RESID 138 (F): HA 5.454 5.454 5.490 -0.036 RESID 138 (F): H 7.861 7.861 8.369 -0.508 RESID 139 (A): N 123.657 123.657 126.857 -3.200 RESID 139 (A): HA 4.735 4.735 4.627 0.108 RESID 139 (A): H 8.939 8.939 8.848 0.091 RESID 140 (R): N 118.688 118.688 121.266 -2.578 RESID 140 (R): HA 5.074 5.074 4.531 0.543 RESID 140 (R): H 8.563 8.563 8.433 0.130 RESID 141 (G): N 108.964 108.964 108.084 0.880 RESID 141 (G): H 9.018 9.018 8.172 0.846 RESID 143 (H): N 120.218 120.218 114.171 6.047 RESID 143 (H): H 8.998 8.998 7.859 1.139 RESID 145 (D): N 117.684 117.684 119.327 -1.643 RESID 145 (D): HA 4.700 4.700 4.405 0.295 RESID 145 (D): H 7.088 7.088 8.463 -1.375 RESID 146 (S): HA 4.140 4.140 4.322 -0.182 RESID 146 (S): H 8.220 8.220 7.199 1.021 RESID 147 (Y): N 120.867 120.867 127.658 -6.791 RESID 147 (Y): HA 4.788 4.788 4.195 0.593 RESID 147 (Y): H 7.459 7.459 8.812 -1.353 RESID 149 (F): N 120.630 120.630 120.154 0.476 RESID 149 (F): H 8.018 8.018 8.620 -0.602 RESID 150 (D): N 115.626 115.626 113.340 2.286 RESID 150 (D): HA 4.843 4.843 4.516 0.327 RESID 150 (D): H 7.543 7.543 7.800 -0.257 RESID 151 (G): N 110.700 110.700 106.514 4.186 RESID 151 (G): H 9.074 9.074 8.374 0.700 RESID 152 (P): HA 4.026 4.026 4.630 -0.604 RESID 153 (G): N 118.786 118.786 116.395 2.391 RESID 153 (G): H 11.385 11.385 8.127 3.258 RESID 154 (N): N 120.613 120.613 125.111 -4.498 RESID 154 (N): HA 4.198 4.198 4.296 -0.098 RESID 154 (N): H 9.225 9.225 8.541 0.684 RESID 155 (T): N 118.700 118.700 116.278 2.422 RESID 155 (T): HA 5.542 5.542 4.114 1.428 RESID 155 (T): H 9.519 9.519 8.818 0.701 RESID 156 (L): N 122.765 122.765 124.624 -1.859 RESID 156 (L): HA 4.942 4.942 4.645 0.297 RESID 156 (L): H 8.500 8.500 9.122 -0.622 RESID 157 (A): N 115.545 115.545 117.777 -2.232 RESID 157 (A): HA 5.007 5.007 4.723 0.284 RESID 157 (A): H 7.545 7.545 7.538 0.007 RESID 158 (H): N 111.868 111.868 114.996 -3.128 RESID 158 (H): HA 4.617 4.617 5.095 -0.478 RESID 158 (H): H 8.774 8.774 8.466 0.308 RESID 159 (A): N 118.565 118.565 120.276 -1.711 RESID 159 (A): HA 4.657 4.657 4.629 0.028 RESID 159 (A): H 6.114 6.114 8.099 -1.985 RESID 160 (F): N 118.042 118.042 120.167 -2.125 RESID 160 (F): HA 4.481 4.481 4.623 -0.142 RESID 160 (F): H 7.897 7.897 8.520 -0.623 RESID 161 (A): N 123.548 123.548 123.990 -0.442 RESID 161 (A): HA 4.483 4.483 4.425 0.058 RESID 161 (A): H 8.089 8.089 8.390 -0.301 RESID 162 (P): HA 2.871 2.871 4.445 -1.574 RESID 163 (G): N 107.255 107.255 110.459 -3.204 RESID 163 (G): H 5.992 5.992 7.919 -1.927 RESID 165 (G): H 9.149 9.149 8.009 1.140 RESID 166 (L): HA 4.153 4.153 4.183 -0.030 RESID 167 (G): N 103.338 103.338 103.738 -0.400 RESID 167 (G): H 7.774 7.774 7.253 0.521 RESID 168 (G): N 121.031 121.031 108.762 12.269 RESID 168 (G): H 7.685 7.685 8.053 -0.368 RESID 169 (D): N 123.703 123.703 123.673 0.030 RESID 169 (D): H 8.578 8.578 7.877 0.701 RESID 170 (A): N 119.569 119.569 123.298 -3.729 RESID 170 (A): HA 4.704 4.704 4.469 0.235 RESID 170 (A): H 8.371 8.371 8.029 0.342 RESID 171 (H): N 120.286 120.286 121.690 -1.404 RESID 171 (H): HA 5.730 5.730 4.869 0.861 RESID 171 (H): H 8.513 8.513 7.976 0.537 RESID 172 (F): N 120.919 120.919 124.666 -3.747 RESID 172 (F): H 8.457 8.457 8.787 -0.330 RESID 173 (D): N 123.993 123.993 121.465 2.528 RESID 173 (D): HA 3.896 3.896 4.917 -1.021 RESID 173 (D): H 7.915 7.915 8.774 -0.859 RESID 174 (E): N 132.684 132.684 122.571 10.113 RESID 174 (E): H 9.461 9.461 8.933 0.528 RESID 175 (D): N 117.313 117.313 116.357 0.956 RESID 175 (D): HA 4.797 4.797 4.597 0.200 RESID 175 (D): H 8.756 8.756 8.564 0.192 RESID 176 (E): N 116.511 116.511 119.682 -3.171 RESID 176 (E): H 7.154 7.154 7.623 -0.469 RESID 177 (R): N 121.920 121.920 124.698 -2.778 RESID 177 (R): HA 4.625 4.625 4.624 0.001 RESID 177 (R): H 7.555 7.555 8.031 -0.476 RESID 178 (W): N 129.182 129.182 127.740 1.442 RESID 178 (W): HA 5.113 5.113 5.380 -0.267 RESID 178 (W): H 8.788 8.788 9.036 -0.248 RESID 179 (T): N 112.874 112.874 113.188 -0.314 RESID 179 (T): HA 5.015 5.015 4.663 0.352 RESID 179 (T): H 8.946 8.946 8.487 0.459 RESID 180 (D): N 121.969 121.969 125.208 -3.239 RESID 180 (D): HA 4.422 4.422 4.864 -0.442 RESID 180 (D): H 8.478 8.478 8.626 -0.148 RESID 181 (G): N 110.059 110.059 107.513 2.546 RESID 181 (G): H 8.572 8.572 8.130 0.442 RESID 182 (S): N 115.564 115.564 115.797 -0.233 RESID 182 (S): HA 4.599 4.599 4.510 0.089 RESID 182 (S): H 8.173 8.173 7.774 0.399 RESID 183 (S): N 117.066 117.066 113.994 3.072 RESID 183 (S): H 7.819 7.819 8.643 -0.824 RESID 184 (L): N 121.954 121.954 122.317 -0.363 RESID 184 (L): HA 4.362 4.362 4.328 0.034 RESID 184 (L): H 8.104 8.104 7.916 0.188 RESID 185 (G): N 108.989 108.989 106.088 2.901 RESID 185 (G): H 7.954 7.954 7.371 0.583 RESID 186 (I): N 123.084 123.084 121.033 2.051 RESID 186 (I): HA 3.779 3.779 3.872 -0.093 RESID 186 (I): H 8.878 8.878 8.488 0.390 RESID 187 (N): N 126.999 126.999 124.920 2.079 RESID 187 (N): HA 4.396 4.396 4.716 -0.320 RESID 187 (N): H 8.575 8.575 7.661 0.914 RESID 188 (F): N 129.819 129.819 128.723 1.096 RESID 188 (F): HA 4.591 4.591 4.490 0.101 RESID 188 (F): H 9.365 9.365 8.847 0.518 RESID 189 (L): N 119.292 119.292 120.960 -1.668 RESID 189 (L): HA 3.833 3.833 3.413 0.420 RESID 189 (L): H 8.551 8.551 8.398 0.153 RESID 191 (A): N 120.347 120.347 120.993 -0.646 RESID 191 (A): HA 4.297 4.297 4.302 -0.005 RESID 191 (A): H 7.973 7.973 7.769 0.204 RESID 192 (A): N 121.365 121.365 120.927 0.438 RESID 192 (A): HA 4.017 4.017 4.176 -0.159 RESID 192 (A): H 9.258 9.258 8.422 0.836 RESID 193 (T): N 117.027 117.027 113.037 3.990 RESID 193 (T): HA 3.825 3.825 3.772 0.053 RESID 193 (T): H 8.209 8.209 8.196 0.013 RESID 194 (H): N 120.231 120.231 122.737 -2.506 RESID 194 (H): HA 4.233 4.233 4.257 -0.024 RESID 194 (H): H 7.805 7.805 7.881 -0.076 RESID 195 (A): N 121.346 121.346 119.807 1.539 RESID 195 (A): HA 4.180 4.180 4.433 -0.253 RESID 195 (A): H 8.693 8.693 7.988 0.705 RESID 196 (L): N 114.951 114.951 117.350 -2.399 RESID 196 (L): HA 4.158 4.158 4.161 -0.003 RESID 196 (L): H 8.714 8.714 8.322 0.392 RESID 197 (G): N 107.954 107.954 106.365 1.589 RESID 197 (G): H 7.540 7.540 7.459 0.081 RESID 198 (H): N 121.996 121.996 119.937 2.059 RESID 198 (H): HA 4.809 4.809 4.578 0.231 RESID 198 (H): H 7.205 7.205 7.001 0.204 RESID 199 (S): N 118.570 118.570 114.851 3.719 RESID 199 (S): HA 4.448 4.448 4.272 0.176 RESID 199 (S): H 7.886 7.886 8.021 -0.135 RESID 200 (L): N 114.779 114.779 119.334 -4.555 RESID 200 (L): H 7.106 7.106 7.444 -0.338 RESID 201 (G): N 108.350 108.350 103.222 5.128 RESID 201 (G): H 8.213 8.213 7.785 0.428 RESID 202 (M): N 119.623 119.623 119.622 0.001 RESID 202 (M): HA 4.484 4.484 4.359 0.125 RESID 202 (M): H 8.189 8.189 8.051 0.138 RESID 203 (G): N 109.770 109.770 107.079 2.691 RESID 203 (G): H 8.413 8.413 8.092 0.321 RESID 204 (H): N 115.793 115.793 118.048 -2.255 RESID 204 (H): HA 5.374 5.374 4.976 0.398 RESID 204 (H): H 8.383 8.383 8.105 0.278 RESID 205 (S): N 115.497 115.497 116.715 -1.218 RESID 205 (S): HA 4.721 4.721 4.836 -0.115 RESID 205 (S): H 7.223 7.223 8.638 -1.415 RESID 206 (S): N 119.268 119.268 114.284 4.984 RESID 206 (S): HA 3.721 3.721 4.489 -0.768 RESID 206 (S): H 8.290 8.290 8.584 -0.294 RESID 207 (D): N 126.656 126.656 121.226 5.430 RESID 207 (D): H 8.541 8.541 7.899 0.642 RESID 209 (N): N 115.911 115.911 115.981 -0.070 RESID 209 (N): HA 4.616 4.616 4.914 -0.298 RESID 209 (N): H 8.374 8.374 8.084 0.290 RESID 210 (A): N 124.929 124.929 122.591 2.338 RESID 210 (A): HA 4.154 4.154 4.557 -0.403 RESID 210 (A): H 8.182 8.182 7.253 0.929 RESID 211 (V): N 130.383 130.383 126.427 3.956 RESID 211 (V): HA 4.250 4.250 3.621 0.629 RESID 211 (V): H 11.554 11.554 8.425 3.129 RESID 212 (M): N 113.319 113.319 114.581 -1.262 RESID 212 (M): H 7.741 7.741 8.141 -0.400 RESID 213 (Y): N 130.006 130.006 122.221 7.785 RESID 213 (Y): H 7.899 7.899 7.755 0.144 RESID 215 (T): N 104.747 104.747 111.394 -6.647 RESID 215 (T): HA 4.404 4.404 4.437 -0.033 RESID 215 (T): H 6.402 6.402 7.603 -1.201 RESID 216 (Y): N 124.699 124.699 125.892 -1.193 RESID 216 (Y): H 8.341 8.341 8.475 -0.134 RESID 217 (G): N 116.288 116.288 113.120 3.168 RESID 217 (G): H 7.685 7.685 7.833 -0.148 RESID 218 (N): N 119.920 119.920 117.131 2.789 RESID 218 (N): HA 4.620 4.620 4.297 0.323 RESID 218 (N): H 8.221 8.221 8.449 -0.228 RESID 219 (G): N 109.601 109.601 108.399 1.202 RESID 219 (G): H 8.072 8.072 7.624 0.448 RESID 220 (D): N 123.006 123.006 121.680 1.326 RESID 220 (D): H 8.280 8.280 8.323 -0.043 RESID 222 (Q): N 116.642 116.642 124.642 -8.000 RESID 222 (Q): H 8.215 8.215 8.694 -0.479 RESID 223 (N): N 118.361 118.361 113.710 4.651 RESID 223 (N): H 7.970 7.970 7.901 0.069 RESID 225 (K): N 122.215 122.215 125.542 -3.327 RESID 225 (K): HA 4.416 4.416 4.684 -0.268 RESID 225 (K): H 7.656 7.656 7.671 -0.015 RESID 226 (L): N 119.165 119.165 122.052 -2.887 RESID 226 (L): HA 4.088 4.088 4.557 -0.469 RESID 226 (L): H 7.984 7.984 8.494 -0.510 RESID 227 (S): N 120.520 120.520 117.356 3.164 RESID 227 (S): HA 4.676 4.676 4.726 -0.050 RESID 227 (S): H 9.646 9.646 9.509 0.137 RESID 228 (Q): HA 4.674 4.674 4.128 0.546 RESID 229 (D): HA 4.374 4.374 4.558 -0.184 RESID 229 (D): H 8.113 8.113 8.713 -0.600 RESID 230 (D): N 119.878 119.878 121.609 -1.731 RESID 230 (D): HA 4.338 4.338 4.503 -0.165 RESID 230 (D): H 7.397 7.397 8.097 -0.700 RESID 231 (I): N 120.389 120.389 120.862 -0.473 RESID 231 (I): HA 3.655 3.655 3.792 -0.137 RESID 231 (I): H 8.100 8.100 7.547 0.553 RESID 232 (K): N 119.084 119.084 118.495 0.589 RESID 232 (K): HA 4.095 4.095 3.974 0.121 RESID 232 (K): H 8.581 8.581 7.842 0.739 RESID 233 (G): N 106.424 106.424 105.064 1.360 RESID 233 (G): H 8.061 8.061 7.507 0.554 RESID 234 (I): N 125.166 125.166 123.595 1.571 RESID 234 (I): H 8.517 8.517 7.731 0.786 RESID 235 (Q): N 122.969 122.969 118.787 4.182 RESID 235 (Q): HA 4.381 4.381 4.199 0.182 RESID 235 (Q): H 8.291 8.291 8.776 -0.485 RESID 236 (K): N 123.770 123.770 118.246 5.524 RESID 236 (K): H 8.035 8.035 8.077 -0.042 RESID 237 (L): N 116.854 116.854 119.112 -2.258 RESID 237 (L): HA 3.959 3.959 4.224 -0.265 RESID 237 (L): H 6.886 6.886 7.633 -0.747 RESID 238 (Y): N 112.132 112.132 116.240 -4.108 RESID 238 (Y): HA 4.626 4.626 4.504 0.122 RESID 238 (Y): H 7.459 7.459 7.542 -0.083 RESID 239 (G): N 110.898 110.898 107.434 3.464 RESID 239 (G): H 8.442 8.442 7.735 0.707 RESID 240 (K): N 114.400 114.400 120.603 -6.203 RESID 240 (K): HA 4.804 4.804 4.389 0.415 RESID 240 (K): H 7.865 7.865 8.438 -0.573 RESID 241 (R): N 123.851 123.851 122.695 1.156 RESID 241 (R): H 7.760 7.760 8.553 -0.793 RESID 242 (S): N 135.647 135.647 118.325 17.322 RESID 242 (S): H 9.158 9.158 8.523 0.635 N HA C CA CB H RESID 4 (A): 5.306 ----- ----- ----- ----- -0.269 RESID 5 (G): 2.644 ----- ----- ----- ----- 0.802 RESID 6 (G): 0.329 ----- ----- ----- ----- 0.615 RESID 7 (M): 1.498 ----- ----- ----- ----- 0.843 RESID 8 (S): 4.055 -0.224 ----- ----- ----- 0.302 RESID 9 (E): -5.874 0.104 ----- ----- ----- -0.137 RESID 10 (L): 0.983 ----- ----- ----- ----- 0.599 RESID 11 (Q): 1.637 0.034 ----- ----- ----- -0.071 RESID 12 (W): -1.509 ----- ----- ----- ----- -0.717 RESID 13 (E): 2.826 ----- ----- ----- ----- 0.195 RESID 14 (Q): 2.828 0.358 ----- ----- ----- 0.594 RESID 15 (A): 0.301 0.598 ----- ----- ----- 0.681 RESID 16 (Q): 1.612 -0.014 ----- ----- ----- 0.907 RESID 17 (D): 0.292 0.058 ----- ----- ----- 0.552 RESID 18 (Y): 3.707 ----- ----- ----- ----- -0.136 RESID 19 (L): -2.497 -0.130 ----- ----- ----- 0.884 RESID 20 (K): 6.197 -0.089 ----- ----- ----- 1.157 RESID 21 (R): 1.222 -0.599 ----- ----- ----- 0.348 RESID 22 (F): -6.736 ----- ----- ----- ----- -0.077 RESID 23 (Y): 1.045 ----- ----- ----- ----- -0.210 RESID 24 (L): 1.006 -0.385 ----- ----- ----- -0.595 RESID 25 (Y): -4.788 -0.151 ----- ----- ----- -0.585 RESID 26 (D): 1.376 0.119 ----- ----- ----- -0.137 RESID 28 (E): -0.062 0.077 ----- ----- ----- -0.022 RESID 29 (T): 0.033 -0.049 ----- ----- ----- -0.682 RESID 30 (K): -0.113 0.174 ----- ----- ----- 0.815 RESID 32 (A): 2.632 0.160 ----- ----- ----- -0.406 RESID 33 (N): 2.541 -0.026 ----- ----- ----- -0.025 RESID 34 (S): -1.314 0.190 ----- ----- ----- 0.241 RESID 35 (L): 4.603 -0.502 ----- ----- ----- -0.617 RESID 36 (E): -0.807 -0.118 ----- ----- ----- 0.396 RESID 37 (A): -1.852 -0.022 ----- ----- ----- -0.285 RESID 38 (K): 0.444 0.186 ----- ----- ----- 0.562 RESID 39 (L): 2.013 -0.106 ----- ----- ----- 0.454 RESID 40 (K): -1.030 0.742 ----- ----- ----- -0.112 RESID 41 (E): 1.759 0.079 ----- ----- ----- -0.397 RESID 42 (M): 5.951 -0.280 ----- ----- ----- -0.186 RESID 43 (Q): 2.412 -0.352 ----- ----- ----- 1.165 RESID 44 (K): 0.203 -0.441 ----- ----- ----- 0.708 RESID 45 (F): 5.126 -0.518 ----- ----- ----- -0.002 RESID 46 (F): -2.560 -0.122 ----- ----- ----- 0.268 RESID 47 (G): 4.018 ----- ----- ----- ----- 0.399 RESID 48 (L): -1.351 ----- ----- ----- ----- 1.136 RESID 49 (P): ----- -0.170 ----- ----- ----- ----- RESID 50 (I): 4.360 ----- ----- ----- ----- 0.760 RESID 51 (T): -0.692 ----- ----- ----- ----- -0.277 RESID 52 (G): 0.657 ----- ----- ----- ----- -0.277 RESID 53 (M): -3.225 -0.888 ----- ----- ----- -0.572 RESID 54 (L): -4.297 -0.903 ----- ----- ----- -0.668 RESID 55 (N): -2.209 -0.155 ----- ----- ----- -1.947 RESID 56 (S): 6.383 -0.062 ----- ----- ----- 0.192 RESID 57 (R): 2.472 0.233 ----- ----- ----- -0.765 RESID 58 (V): 2.091 -0.016 ----- ----- ----- -0.269 RESID 59 (I): 1.605 -0.559 ----- ----- ----- -0.296 RESID 60 (E): -1.697 ----- ----- ----- ----- 0.457 RESID 61 (I): 3.133 -0.386 ----- ----- ----- -0.201 RESID 62 (M): 4.323 -0.700 ----- ----- ----- 0.783 RESID 63 (Q): -0.447 -0.005 ----- ----- ----- 0.064 RESID 64 (K): 1.195 0.110 ----- ----- ----- -0.347 RESID 66 (R): -10.023 -0.113 ----- ----- ----- -0.068 RESID 67 (C): -1.997 -0.141 ----- ----- ----- -1.385 RESID 68 (G): -1.742 ----- ----- ----- ----- 0.715 RESID 69 (V): 11.101 -0.934 ----- ----- ----- 1.759 RESID 71 (D): -0.383 -0.089 ----- ----- ----- -0.422 RESID 72 (V): -2.772 0.823 ----- ----- ----- -0.806 RESID 73 (A): -1.239 -0.112 ----- ----- ----- 1.707 RESID 74 (E): -3.343 -0.236 ----- ----- ----- -0.127 RESID 75 (Y): 1.435 -0.365 ----- ----- ----- 0.530 RESID 76 (S): -1.170 ----- ----- ----- ----- -1.046 RESID 77 (L): 0.997 -0.025 ----- ----- ----- -0.628 RESID 78 (F): -5.228 0.412 ----- ----- ----- 0.076 RESID 79 (P): ----- 0.084 ----- ----- ----- ----- RESID 80 (N): -1.401 -0.028 ----- ----- ----- -0.172 RESID 81 (S): ----- -0.027 ----- ----- ----- ----- RESID 83 (K): -3.779 -0.293 ----- ----- ----- -0.130 RESID 84 (W): -0.294 -0.712 ----- ----- ----- -0.393 RESID 85 (T): -7.978 0.232 ----- ----- ----- 0.954 RESID 86 (S): 0.767 0.475 ----- ----- ----- 0.775 RESID 87 (K): -2.618 -0.161 ----- ----- ----- -0.393 RESID 88 (V): 5.951 0.207 ----- ----- ----- -0.029 RESID 89 (V): 6.537 -0.650 ----- ----- ----- -0.249 RESID 90 (T): -0.113 0.529 ----- ----- ----- 0.430 RESID 91 (Y): -2.401 0.043 ----- ----- ----- -0.141 RESID 92 (R): -1.599 -0.065 ----- ----- ----- -0.654 RESID 93 (I): 2.536 0.177 ----- ----- ----- -0.108 RESID 94 (V): -2.692 -0.033 ----- ----- ----- 0.412 RESID 95 (S): 0.021 -0.228 ----- ----- ----- -0.087 RESID 96 (Y): -0.143 ----- ----- ----- ----- 0.005 RESID 98 (R): 2.413 -0.098 ----- ----- ----- 0.187 RESID 99 (D): 1.514 -0.288 ----- ----- ----- 0.673 RESID 100 (L): -4.353 0.289 ----- ----- ----- -0.174 RESID 102 (H): ----- 0.018 ----- ----- ----- ----- RESID 103 (I): 2.129 0.314 ----- ----- ----- 0.014 RESID 104 (T): 3.318 -0.188 ----- ----- ----- -0.952 RESID 105 (V): 3.272 -0.477 ----- ----- ----- -0.248 RESID 106 (D): -0.420 ----- ----- ----- ----- 0.647 RESID 107 (R): 1.710 0.068 ----- ----- ----- 1.188 RESID 108 (L): 1.422 0.391 ----- ----- ----- 0.593 RESID 109 (V): 1.367 0.080 ----- ----- ----- 0.755 RESID 110 (S): -2.395 0.459 ----- ----- ----- 0.134 RESID 111 (K): 1.483 0.163 ----- ----- ----- -0.123 RESID 112 (A): 2.674 0.433 ----- ----- ----- 0.734 RESID 113 (L): -1.666 0.104 ----- ----- ----- 0.097 RESID 114 (N): -0.115 -0.020 ----- ----- ----- 0.337 RESID 115 (M): 1.887 -0.042 ----- ----- ----- 0.670 RESID 116 (W): -0.554 0.165 ----- ----- ----- -0.998 RESID 117 (G): -1.942 ----- ----- ----- ----- 1.728 RESID 118 (K): -1.141 -0.017 ----- ----- ----- 0.294 RESID 119 (E): -3.510 0.482 ----- ----- ----- -0.124 RESID 120 (I): -7.834 0.696 ----- ----- ----- -0.026 RESID 121 (P): ----- 0.157 ----- ----- ----- ----- RESID 122 (L): 2.918 -0.152 ----- ----- ----- -0.768 RESID 123 (H): -1.738 -0.167 ----- ----- ----- -0.773 RESID 124 (F): 2.154 0.591 ----- ----- ----- 0.966 RESID 125 (R): 0.269 -0.148 ----- ----- ----- -0.451 RESID 126 (K): 4.096 -0.289 ----- ----- ----- -0.071 RESID 127 (V): 0.147 0.128 ----- ----- ----- 0.893 RESID 128 (V): -1.676 -0.218 ----- ----- ----- 0.123 RESID 129 (W): -0.711 -0.070 ----- ----- ----- -0.197 RESID 130 (G): -2.832 ----- ----- ----- ----- 0.314 RESID 131 (T): 3.726 0.034 ----- ----- ----- 0.108 RESID 132 (A): -1.520 0.055 ----- ----- ----- -0.302 RESID 133 (D): -0.644 -0.164 ----- ----- ----- -0.230 RESID 134 (I): 3.543 -0.320 ----- ----- ----- 0.369 RESID 135 (M): -0.479 0.069 ----- ----- ----- -1.425 RESID 136 (I): 0.473 0.694 ----- ----- ----- 0.562 RESID 137 (G): -1.854 ----- ----- ----- ----- 0.537 RESID 138 (F): -0.391 -0.036 ----- ----- ----- -0.508 RESID 139 (A): -3.200 0.108 ----- ----- ----- 0.091 RESID 140 (R): -2.578 0.543 ----- ----- ----- 0.130 RESID 141 (G): 0.880 ----- ----- ----- ----- 0.846 RESID 143 (H): 6.047 ----- ----- ----- ----- 1.139 RESID 145 (D): -1.643 0.295 ----- ----- ----- -1.375 RESID 146 (S): ----- -0.182 ----- ----- ----- 1.021 RESID 147 (Y): -6.791 0.593 ----- ----- ----- -1.353 RESID 149 (F): 0.476 ----- ----- ----- ----- -0.602 RESID 150 (D): 2.286 0.327 ----- ----- ----- -0.257 RESID 151 (G): 4.186 ----- ----- ----- ----- 0.700 RESID 152 (P): ----- -0.604 ----- ----- ----- ----- RESID 153 (G): 2.391 ----- ----- ----- ----- 3.258 RESID 154 (N): -4.498 -0.098 ----- ----- ----- 0.684 RESID 155 (T): 2.422 1.428 ----- ----- ----- 0.701 RESID 156 (L): -1.859 0.297 ----- ----- ----- -0.622 RESID 157 (A): -2.232 0.284 ----- ----- ----- 0.007 RESID 158 (H): -3.128 -0.478 ----- ----- ----- 0.308 RESID 159 (A): -1.711 0.028 ----- ----- ----- -1.985 RESID 160 (F): -2.125 -0.142 ----- ----- ----- -0.623 RESID 161 (A): -0.442 0.058 ----- ----- ----- -0.301 RESID 162 (P): ----- -1.574 ----- ----- ----- ----- RESID 163 (G): -3.204 ----- ----- ----- ----- -1.927 RESID 165 (G): ----- ----- ----- ----- ----- 1.140 RESID 166 (L): ----- -0.030 ----- ----- ----- ----- RESID 167 (G): -0.400 ----- ----- ----- ----- 0.521 RESID 168 (G): 12.269 ----- ----- ----- ----- -0.368 RESID 169 (D): 0.030 ----- ----- ----- ----- 0.701 RESID 170 (A): -3.729 0.235 ----- ----- ----- 0.342 RESID 171 (H): -1.404 0.861 ----- ----- ----- 0.537 RESID 172 (F): -3.747 ----- ----- ----- ----- -0.330 RESID 173 (D): 2.528 -1.021 ----- ----- ----- -0.859 RESID 174 (E): 10.113 ----- ----- ----- ----- 0.528 RESID 175 (D): 0.956 0.200 ----- ----- ----- 0.192 RESID 176 (E): -3.171 ----- ----- ----- ----- -0.469 RESID 177 (R): -2.778 0.001 ----- ----- ----- -0.476 RESID 178 (W): 1.442 -0.267 ----- ----- ----- -0.248 RESID 179 (T): -0.314 0.352 ----- ----- ----- 0.459 RESID 180 (D): -3.239 -0.442 ----- ----- ----- -0.148 RESID 181 (G): 2.546 ----- ----- ----- ----- 0.442 RESID 182 (S): -0.233 0.089 ----- ----- ----- 0.399 RESID 183 (S): 3.072 ----- ----- ----- ----- -0.824 RESID 184 (L): -0.363 0.034 ----- ----- ----- 0.188 RESID 185 (G): 2.901 ----- ----- ----- ----- 0.583 RESID 186 (I): 2.051 -0.093 ----- ----- ----- 0.390 RESID 187 (N): 2.079 -0.320 ----- ----- ----- 0.914 RESID 188 (F): 1.096 0.101 ----- ----- ----- 0.518 RESID 189 (L): -1.668 0.420 ----- ----- ----- 0.153 RESID 191 (A): -0.646 -0.005 ----- ----- ----- 0.204 RESID 192 (A): 0.438 -0.159 ----- ----- ----- 0.836 RESID 193 (T): 3.990 0.053 ----- ----- ----- 0.013 RESID 194 (H): -2.506 -0.024 ----- ----- ----- -0.076 RESID 195 (A): 1.539 -0.253 ----- ----- ----- 0.705 RESID 196 (L): -2.399 -0.003 ----- ----- ----- 0.392 RESID 197 (G): 1.589 ----- ----- ----- ----- 0.081 RESID 198 (H): 2.059 0.231 ----- ----- ----- 0.204 RESID 199 (S): 3.719 0.176 ----- ----- ----- -0.135 RESID 200 (L): -4.555 ----- ----- ----- ----- -0.338 RESID 201 (G): 5.128 ----- ----- ----- ----- 0.428 RESID 202 (M): 0.001 0.125 ----- ----- ----- 0.138 RESID 203 (G): 2.691 ----- ----- ----- ----- 0.321 RESID 204 (H): -2.255 0.398 ----- ----- ----- 0.278 RESID 205 (S): -1.218 -0.115 ----- ----- ----- -1.415 RESID 206 (S): 4.984 -0.768 ----- ----- ----- -0.294 RESID 207 (D): 5.430 ----- ----- ----- ----- 0.642 RESID 209 (N): -0.070 -0.298 ----- ----- ----- 0.290 RESID 210 (A): 2.338 -0.403 ----- ----- ----- 0.929 RESID 211 (V): 3.956 0.629 ----- ----- ----- 3.129 RESID 212 (M): -1.262 ----- ----- ----- ----- -0.400 RESID 213 (Y): 7.785 ----- ----- ----- ----- 0.144 RESID 215 (T): -6.647 -0.033 ----- ----- ----- -1.201 RESID 216 (Y): -1.193 ----- ----- ----- ----- -0.134 RESID 217 (G): 3.168 ----- ----- ----- ----- -0.148 RESID 218 (N): 2.789 0.323 ----- ----- ----- -0.228 RESID 219 (G): 1.202 ----- ----- ----- ----- 0.448 RESID 220 (D): 1.326 ----- ----- ----- ----- -0.043 RESID 222 (Q): -8.000 ----- ----- ----- ----- -0.479 RESID 223 (N): 4.651 ----- ----- ----- ----- 0.069 RESID 225 (K): -3.327 -0.268 ----- ----- ----- -0.015 RESID 226 (L): -2.887 -0.469 ----- ----- ----- -0.510 RESID 227 (S): 3.164 -0.050 ----- ----- ----- 0.137 RESID 228 (Q): ----- 0.546 ----- ----- ----- ----- RESID 229 (D): ----- -0.184 ----- ----- ----- -0.600 RESID 230 (D): -1.731 -0.165 ----- ----- ----- -0.700 RESID 231 (I): -0.473 -0.137 ----- ----- ----- 0.553 RESID 232 (K): 0.589 0.121 ----- ----- ----- 0.739 RESID 233 (G): 1.360 ----- ----- ----- ----- 0.554 RESID 234 (I): 1.571 ----- ----- ----- ----- 0.786 RESID 235 (Q): 4.182 0.182 ----- ----- ----- -0.485 RESID 236 (K): 5.524 ----- ----- ----- ----- -0.042 RESID 237 (L): -2.258 -0.265 ----- ----- ----- -0.747 RESID 238 (Y): -4.108 0.122 ----- ----- ----- -0.083 RESID 239 (G): 3.464 ----- ----- ----- ----- 0.707 RESID 240 (K): -6.203 0.415 ----- ----- ----- -0.573 RESID 241 (R): 1.156 ----- ----- ----- ----- -0.793 RESID 242 (S): 17.322 ----- ----- ----- ----- 0.635 DATA CS_STAT_INFO N RMS: 3.552 ppm Count: 212 Average Difference: -0.389 +/- 3.539 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 205 Average Difference: 0.016 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.713 ppm Count: 215 Average Difference: -0.083 +/- 0.710 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 125.230 -3.540 RESID 3 (E): H 8.332 8.332 8.987 -0.655 RESID 4 (A): N 124.526 124.526 119.754 4.772 RESID 4 (A): H 8.111 8.111 8.298 -0.187 RESID 5 (G): N 108.229 108.229 105.755 2.474 RESID 5 (G): H 8.286 8.286 7.390 0.896 RESID 6 (G): N 108.867 108.867 108.324 0.543 RESID 6 (G): H 8.239 8.239 7.623 0.616 RESID 7 (M): N 119.984 119.984 120.107 -0.123 RESID 7 (M): H 8.044 8.044 7.455 0.589 RESID 8 (S): N 118.771 118.771 116.765 2.006 RESID 8 (S): HA 4.239 4.239 4.521 -0.282 RESID 8 (S): H 8.738 8.738 8.782 -0.044 RESID 9 (E): N 122.551 122.551 127.971 -5.420 RESID 9 (E): HA 4.252 4.252 4.148 0.104 RESID 9 (E): H 8.919 8.919 9.066 -0.147 RESID 10 (L): N 120.638 120.638 119.798 0.840 RESID 10 (L): H 8.017 8.017 7.719 0.298 RESID 11 (Q): N 119.889 119.889 119.293 0.596 RESID 11 (Q): HA 4.134 4.134 4.088 0.046 RESID 11 (Q): H 7.807 7.807 7.794 0.013 RESID 12 (W): N 120.951 120.951 122.656 -1.705 RESID 12 (W): H 8.202 8.202 8.809 -0.607 RESID 13 (E): N 121.870 121.870 118.517 3.353 RESID 13 (E): H 8.436 8.436 8.233 0.203 RESID 14 (Q): N 120.646 120.646 117.856 2.790 RESID 14 (Q): HA 4.169 4.169 3.917 0.252 RESID 14 (Q): H 8.159 8.159 7.927 0.232 RESID 15 (A): N 123.216 123.216 123.321 -0.105 RESID 15 (A): HA 4.338 4.338 3.767 0.571 RESID 15 (A): H 8.355 8.355 8.463 -0.108 RESID 16 (Q): N 117.766 117.766 117.211 0.555 RESID 16 (Q): HA 3.705 3.705 3.858 -0.153 RESID 16 (Q): H 8.440 8.440 8.116 0.324 RESID 17 (D): N 120.090 120.090 120.606 -0.516 RESID 17 (D): HA 4.463 4.463 4.322 0.141 RESID 17 (D): H 7.899 7.899 7.483 0.416 RESID 18 (Y): N 122.296 122.296 118.636 3.660 RESID 18 (Y): H 8.264 8.264 7.639 0.625 RESID 19 (L): N 117.675 117.675 121.164 -3.489 RESID 19 (L): HA 4.125 4.125 4.130 -0.005 RESID 19 (L): H 8.687 8.687 7.810 0.877 RESID 20 (K): N 124.620 124.620 117.745 6.875 RESID 20 (K): HA 4.143 4.143 4.099 0.044 RESID 20 (K): H 8.790 8.790 8.482 0.308 RESID 21 (R): N 117.608 117.608 118.252 -0.644 RESID 21 (R): HA 3.697 3.697 4.238 -0.541 RESID 21 (R): H 7.835 7.835 7.524 0.311 RESID 22 (F): N 112.136 112.136 118.940 -6.804 RESID 22 (F): H 8.003 8.003 7.933 0.070 RESID 23 (Y): N 116.244 116.244 115.407 0.837 RESID 23 (Y): H 7.678 7.678 8.219 -0.541 RESID 24 (L): N 115.582 115.582 114.946 0.636 RESID 24 (L): HA 4.135 4.135 4.514 -0.379 RESID 24 (L): H 7.238 7.238 7.640 -0.402 RESID 25 (Y): N 119.996 119.996 126.618 -6.622 RESID 25 (Y): HA 4.405 4.405 4.540 -0.135 RESID 25 (Y): H 7.826 7.826 8.527 -0.701 RESID 26 (D): N 129.292 129.292 128.452 0.840 RESID 26 (D): HA 4.461 4.461 4.647 -0.186 RESID 26 (D): H 8.121 8.121 8.166 -0.045 RESID 28 (E): N 122.115 122.115 120.738 1.377 RESID 28 (E): HA 4.281 4.281 4.179 0.102 RESID 28 (E): H 8.262 8.262 7.845 0.417 RESID 29 (T): N 114.171 114.171 112.971 1.200 RESID 29 (T): HA 4.222 4.222 4.210 0.012 RESID 29 (T): H 7.496 7.496 7.954 -0.458 RESID 30 (K): N 123.019 123.019 123.423 -0.404 RESID 30 (K): HA 4.218 4.218 4.007 0.211 RESID 30 (K): H 8.154 8.154 7.560 0.594 RESID 32 (A): N 126.481 126.481 121.685 4.796 RESID 32 (A): HA 4.250 4.250 4.004 0.246 RESID 32 (A): H 8.424 8.424 8.714 -0.290 RESID 33 (N): N 116.834 116.834 116.084 0.750 RESID 33 (N): HA 4.698 4.698 4.625 0.073 RESID 33 (N): H 8.312 8.312 8.346 -0.034 RESID 34 (S): N 116.960 116.960 117.174 -0.214 RESID 34 (S): HA 4.522 4.522 4.388 0.134 RESID 34 (S): H 8.112 8.112 8.986 -0.874 RESID 35 (L): N 125.335 125.335 123.241 2.094 RESID 35 (L): HA 3.551 3.551 3.922 -0.371 RESID 35 (L): H 8.324 8.324 8.610 -0.286 RESID 36 (E): N 119.302 119.302 119.312 -0.010 RESID 36 (E): HA 3.943 3.943 3.983 -0.040 RESID 36 (E): H 8.239 8.239 7.932 0.307 RESID 37 (A): N 120.683 120.683 121.442 -0.759 RESID 37 (A): HA 4.047 4.047 4.137 -0.090 RESID 37 (A): H 7.898 7.898 7.691 0.207 RESID 38 (K): N 119.470 119.470 119.473 -0.003 RESID 38 (K): HA 4.333 4.333 4.047 0.286 RESID 38 (K): H 8.217 8.217 7.900 0.317 RESID 39 (L): N 122.664 122.664 120.807 1.857 RESID 39 (L): HA 3.914 3.914 3.988 -0.074 RESID 39 (L): H 8.658 8.658 8.394 0.264 RESID 40 (K): N 118.301 118.301 119.923 -1.622 RESID 40 (K): HA 4.673 4.673 3.864 0.809 RESID 40 (K): H 8.221 8.221 8.407 -0.186 RESID 41 (E): N 121.462 121.462 118.833 2.629 RESID 41 (E): HA 4.068 4.068 4.117 -0.049 RESID 41 (E): H 7.736 7.736 8.443 -0.707 RESID 42 (M): N 123.761 123.761 118.735 5.026 RESID 42 (M): HA 4.046 4.046 4.347 -0.301 RESID 42 (M): H 7.672 7.672 7.599 0.073 RESID 43 (Q): N 120.035 120.035 118.575 1.460 RESID 43 (Q): HA 3.796 3.796 4.111 -0.315 RESID 43 (Q): H 8.904 8.904 8.501 0.403 RESID 44 (K): N 119.131 119.131 118.425 0.706 RESID 44 (K): HA 4.052 4.052 4.304 -0.252 RESID 44 (K): H 8.511 8.511 7.990 0.521 RESID 45 (F): N 123.544 123.544 121.408 2.136 RESID 45 (F): HA 3.850 3.850 4.261 -0.410 RESID 45 (F): H 8.438 8.438 7.736 0.702 RESID 46 (F): N 112.789 112.789 115.760 -2.971 RESID 46 (F): HA 4.582 4.582 4.720 -0.138 RESID 46 (F): H 8.273 8.273 7.668 0.605 RESID 47 (G): N 110.408 110.408 106.544 3.864 RESID 47 (G): H 7.922 7.922 8.220 -0.298 RESID 48 (L): N 121.853 121.853 121.826 0.027 RESID 48 (L): H 8.747 8.747 7.755 0.992 RESID 49 (P): HA 4.201 4.201 4.327 -0.126 RESID 50 (I): N 127.000 127.000 117.626 9.374 RESID 50 (I): H 8.529 8.529 7.833 0.696 RESID 51 (T): N 116.519 116.519 115.750 0.769 RESID 51 (T): H 7.980 7.980 7.734 0.246 RESID 52 (G): N 112.725 112.725 112.981 -0.256 RESID 52 (G): H 9.483 9.483 9.301 0.182 RESID 53 (M): N 116.735 116.735 117.717 -0.982 RESID 53 (M): HA 4.044 4.044 5.049 -1.005 RESID 53 (M): H 7.969 7.969 7.550 0.419 RESID 54 (L): N 122.602 122.602 122.240 0.362 RESID 54 (L): HA 3.706 3.706 4.582 -0.876 RESID 54 (L): H 7.926 7.926 8.255 -0.329 RESID 55 (N): N 115.755 115.755 119.659 -3.904 RESID 55 (N): HA 4.740 4.740 4.813 -0.073 RESID 55 (N): H 6.555 6.555 8.816 -2.261 RESID 56 (S): N 121.450 121.450 114.992 6.458 RESID 56 (S): HA 4.662 4.662 4.474 0.188 RESID 56 (S): H 8.205 8.205 8.238 -0.033 RESID 57 (R): N 123.219 123.219 121.552 1.667 RESID 57 (R): HA 4.206 4.206 4.057 0.149 RESID 57 (R): H 7.883 7.883 8.670 -0.787 RESID 58 (V): N 118.843 118.843 117.718 1.125 RESID 58 (V): HA 3.300 3.300 3.260 0.040 RESID 58 (V): H 7.594 7.594 7.992 -0.398 RESID 59 (I): N 119.212 119.212 118.586 0.626 RESID 59 (I): HA 3.469 3.469 3.911 -0.442 RESID 59 (I): H 7.326 7.326 7.658 -0.332 RESID 60 (E): N 119.544 119.544 119.584 -0.040 RESID 60 (E): H 7.880 7.880 7.908 -0.028 RESID 61 (I): N 118.812 118.812 115.639 3.173 RESID 61 (I): HA 3.442 3.442 3.888 -0.446 RESID 61 (I): H 7.217 7.217 7.591 -0.374 RESID 62 (M): N 120.202 120.202 116.201 4.001 RESID 62 (M): HA 3.419 3.419 4.258 -0.839 RESID 62 (M): H 7.820 7.820 7.832 -0.012 RESID 63 (Q): N 116.274 116.274 116.128 0.146 RESID 63 (Q): HA 4.241 4.241 4.327 -0.086 RESID 63 (Q): H 7.442 7.442 7.421 0.021 RESID 64 (K): N 121.450 121.450 119.531 1.919 RESID 64 (K): HA 4.499 4.499 4.497 0.002 RESID 64 (K): H 7.474 7.474 7.177 0.297 RESID 66 (R): N 113.173 113.173 119.729 -6.556 RESID 66 (R): HA 4.439 4.439 4.885 -0.446 RESID 66 (R): H 8.151 8.151 7.953 0.198 RESID 67 (C): N 121.794 121.794 120.361 1.433 RESID 67 (C): HA 4.420 4.420 4.436 -0.016 RESID 67 (C): H 7.709 7.709 8.887 -1.178 RESID 68 (G): N 116.255 116.255 115.947 0.308 RESID 68 (G): H 9.707 9.707 8.306 1.401 RESID 69 (V): N 126.541 126.541 120.185 6.356 RESID 69 (V): HA 3.807 3.807 4.373 -0.566 RESID 69 (V): H 9.118 9.118 7.376 1.742 RESID 71 (D): N 119.114 119.114 120.112 -0.998 RESID 71 (D): HA 4.483 4.483 4.393 0.090 RESID 71 (D): H 8.067 8.067 8.361 -0.294 RESID 72 (V): N 112.988 112.988 116.796 -3.808 RESID 72 (V): HA 4.281 4.281 3.724 0.557 RESID 72 (V): H 6.438 6.438 7.344 -0.906 RESID 73 (A): N 125.902 125.902 128.260 -2.358 RESID 73 (A): HA 4.267 4.267 4.597 -0.330 RESID 73 (A): H 8.171 8.171 6.999 1.172 RESID 74 (E): N 120.835 120.835 121.607 -0.772 RESID 74 (E): HA 4.083 4.083 4.317 -0.234 RESID 74 (E): H 8.385 8.385 8.047 0.338 RESID 75 (Y): N 121.820 121.820 119.664 2.156 RESID 75 (Y): HA 4.394 4.394 4.808 -0.414 RESID 75 (Y): H 8.102 8.102 7.314 0.788 RESID 76 (S): N 117.881 117.881 116.804 1.077 RESID 76 (S): H 7.718 7.718 8.597 -0.879 RESID 77 (L): N 123.835 123.835 122.586 1.249 RESID 77 (L): HA 4.092 4.092 4.103 -0.011 RESID 77 (L): H 8.033 8.033 8.743 -0.710 RESID 78 (F): N 118.893 118.893 122.600 -3.707 RESID 78 (F): HA 4.845 4.845 4.607 0.238 RESID 78 (F): H 7.822 7.822 7.959 -0.137 RESID 79 (P): HA 4.331 4.331 4.222 0.109 RESID 80 (N): N 118.184 118.184 119.942 -1.758 RESID 80 (N): HA 4.680 4.680 4.797 -0.117 RESID 80 (N): H 8.106 8.106 8.265 -0.159 RESID 81 (S): HA 4.636 4.636 4.857 -0.221 RESID 83 (K): N 114.696 114.696 112.388 2.308 RESID 83 (K): HA 4.223 4.223 4.721 -0.498 RESID 83 (K): H 7.361 7.361 7.222 0.139 RESID 84 (W): N 122.459 122.459 123.419 -0.960 RESID 84 (W): HA 4.003 4.003 4.630 -0.627 RESID 84 (W): H 8.020 8.020 8.826 -0.806 RESID 85 (T): N 113.482 113.482 118.229 -4.747 RESID 85 (T): HA 4.586 4.586 4.431 0.155 RESID 85 (T): H 8.833 8.833 7.888 0.945 RESID 86 (S): N 117.316 117.316 116.258 1.058 RESID 86 (S): HA 4.665 4.665 4.409 0.256 RESID 86 (S): H 7.724 7.724 6.903 0.821 RESID 87 (K): N 120.411 120.411 124.060 -3.649 RESID 87 (K): HA 4.139 4.139 4.227 -0.088 RESID 87 (K): H 8.312 8.312 8.636 -0.324 RESID 88 (V): N 117.674 117.674 112.017 5.657 RESID 88 (V): HA 4.651 4.651 4.539 0.112 RESID 88 (V): H 7.425 7.425 7.485 -0.060 RESID 89 (V): N 131.493 131.493 125.868 5.625 RESID 89 (V): HA 4.141 4.141 4.500 -0.359 RESID 89 (V): H 8.574 8.574 8.955 -0.381 RESID 90 (T): N 118.245 118.245 119.386 -1.141 RESID 90 (T): HA 5.627 5.627 5.388 0.239 RESID 90 (T): H 9.021 9.021 8.443 0.578 RESID 91 (Y): N 118.267 118.267 117.502 0.765 RESID 91 (Y): HA 5.674 5.674 5.633 0.041 RESID 91 (Y): H 8.555 8.555 8.827 -0.272 RESID 92 (R): N 120.260 120.260 121.558 -1.298 RESID 92 (R): HA 4.646 4.646 4.938 -0.292 RESID 92 (R): H 8.513 8.513 8.911 -0.398 RESID 93 (I): N 128.361 128.361 128.172 0.189 RESID 93 (I): HA 4.619 4.619 4.720 -0.101 RESID 93 (I): H 8.878 8.878 9.037 -0.159 RESID 94 (V): N 126.374 126.374 125.792 0.582 RESID 94 (V): HA 4.000 4.000 4.117 -0.117 RESID 94 (V): H 9.492 9.492 8.565 0.927 RESID 95 (S): N 113.303 113.303 113.942 -0.639 RESID 95 (S): HA 4.705 4.705 4.689 0.016 RESID 95 (S): H 7.431 7.431 7.544 -0.113 RESID 96 (Y): N 117.054 117.054 120.099 -3.045 RESID 96 (Y): H 8.255 8.255 8.417 -0.162 RESID 98 (R): N 128.445 128.445 127.371 1.074 RESID 98 (R): HA 4.338 4.338 4.283 0.055 RESID 98 (R): H 8.964 8.964 8.597 0.367 RESID 99 (D): N 120.412 120.412 118.615 1.797 RESID 99 (D): HA 4.335 4.335 4.529 -0.194 RESID 99 (D): H 8.695 8.695 7.796 0.899 RESID 100 (L): N 116.851 116.851 120.189 -3.338 RESID 100 (L): HA 4.933 4.933 4.601 0.332 RESID 100 (L): H 6.902 6.902 7.270 -0.368 RESID 102 (H): HA 4.167 4.167 4.130 0.037 RESID 103 (I): N 115.469 115.469 115.047 0.422 RESID 103 (I): HA 4.173 4.173 4.003 0.170 RESID 103 (I): H 8.296 8.296 8.222 0.074 RESID 104 (T): N 119.413 119.413 117.865 1.548 RESID 104 (T): HA 4.019 4.019 4.166 -0.147 RESID 104 (T): H 6.915 6.915 7.466 -0.551 RESID 105 (V): N 123.232 123.232 119.377 3.855 RESID 105 (V): HA 3.414 3.414 3.665 -0.251 RESID 105 (V): H 7.379 7.379 7.463 -0.084 RESID 106 (D): N 120.160 120.160 120.664 -0.504 RESID 106 (D): H 8.615 8.615 8.597 0.018 RESID 107 (R): N 121.041 121.041 118.751 2.290 RESID 107 (R): HA 4.090 4.090 4.110 -0.020 RESID 107 (R): H 8.372 8.372 7.576 0.796 RESID 108 (L): N 121.644 121.644 120.008 1.636 RESID 108 (L): HA 4.253 4.253 4.054 0.199 RESID 108 (L): H 8.768 8.768 8.258 0.510 RESID 109 (V): N 120.347 120.347 120.008 0.339 RESID 109 (V): HA 3.371 3.371 3.293 0.078 RESID 109 (V): H 8.762 8.762 7.816 0.946 RESID 110 (S): N 112.949 112.949 114.571 -1.622 RESID 110 (S): HA 4.270 4.270 3.490 0.780 RESID 110 (S): H 7.605 7.605 7.651 -0.046 RESID 111 (K): N 122.434 122.434 121.173 1.261 RESID 111 (K): HA 4.042 4.042 4.027 0.015 RESID 111 (K): H 8.146 8.146 7.360 0.786 RESID 112 (A): N 124.099 124.099 123.126 0.973 RESID 112 (A): HA 4.077 4.077 3.565 0.512 RESID 112 (A): H 8.270 8.270 7.853 0.417 RESID 113 (L): N 116.251 116.251 117.514 -1.263 RESID 113 (L): HA 3.722 3.722 3.654 0.068 RESID 113 (L): H 8.019 8.019 7.875 0.144 RESID 114 (N): N 116.659 116.659 116.287 0.372 RESID 114 (N): HA 4.529 4.529 4.559 -0.030 RESID 114 (N): H 8.197 8.197 7.985 0.212 RESID 115 (M): N 122.118 122.118 119.624 2.494 RESID 115 (M): HA 4.013 4.013 4.008 0.005 RESID 115 (M): H 7.918 7.918 7.466 0.452 RESID 116 (W): N 117.117 117.117 115.795 1.322 RESID 116 (W): HA 4.510 4.510 4.684 -0.174 RESID 116 (W): H 6.773 6.773 7.586 -0.813 RESID 117 (G): N 104.656 104.656 107.410 -2.754 RESID 117 (G): H 9.305 9.305 7.844 1.461 RESID 118 (K): N 118.567 118.567 119.435 -0.868 RESID 118 (K): HA 4.177 4.177 4.227 -0.050 RESID 118 (K): H 7.947 7.947 7.431 0.516 RESID 119 (E): N 113.899 113.899 118.176 -4.277 RESID 119 (E): HA 4.808 4.808 4.310 0.498 RESID 119 (E): H 7.773 7.773 7.738 0.035 RESID 120 (I): N 111.215 111.215 120.748 -9.533 RESID 120 (I): HA 5.321 5.321 4.502 0.819 RESID 120 (I): H 7.528 7.528 7.794 -0.266 RESID 121 (P): HA 4.621 4.621 4.610 0.011 RESID 122 (L): N 121.481 121.481 119.482 1.999 RESID 122 (L): HA 4.292 4.292 4.376 -0.084 RESID 122 (L): H 6.815 6.815 7.539 -0.724 RESID 123 (H): N 120.769 120.769 119.062 1.707 RESID 123 (H): HA 4.592 4.592 4.765 -0.173 RESID 123 (H): H 7.709 7.709 8.343 -0.634 RESID 124 (F): N 120.530 120.530 121.703 -1.173 RESID 124 (F): HA 5.812 5.812 4.933 0.879 RESID 124 (F): H 8.306 8.306 7.493 0.813 RESID 125 (R): N 123.891 123.891 123.156 0.735 RESID 125 (R): HA 4.653 4.653 4.721 -0.068 RESID 125 (R): H 8.408 8.408 8.454 -0.046 RESID 126 (K): N 130.178 130.178 126.262 3.916 RESID 126 (K): HA 3.361 3.361 3.323 0.038 RESID 126 (K): H 8.468 8.468 8.715 -0.247 RESID 127 (V): N 125.180 125.180 126.131 -0.951 RESID 127 (V): HA 4.508 4.508 4.378 0.130 RESID 127 (V): H 8.679 8.679 7.715 0.964 RESID 128 (V): N 117.584 117.584 118.471 -0.887 RESID 128 (V): HA 4.286 4.286 4.499 -0.213 RESID 128 (V): H 8.469 8.469 8.278 0.191 RESID 129 (W): N 119.805 119.805 119.518 0.287 RESID 129 (W): HA 4.686 4.686 4.680 0.006 RESID 129 (W): H 7.447 7.447 7.595 -0.148 RESID 130 (G): N 109.844 109.844 114.049 -4.205 RESID 130 (G): H 8.072 8.072 7.782 0.290 RESID 131 (T): N 116.125 116.125 114.331 1.794 RESID 131 (T): HA 4.123 4.123 4.315 -0.192 RESID 131 (T): H 8.196 8.196 8.060 0.136 RESID 132 (A): N 129.613 129.613 128.750 0.863 RESID 132 (A): HA 4.511 4.511 4.500 0.011 RESID 132 (A): H 7.919 7.919 8.252 -0.333 RESID 133 (D): N 123.004 123.004 122.909 0.095 RESID 133 (D): HA 4.442 4.442 4.608 -0.166 RESID 133 (D): H 8.248 8.248 8.620 -0.372 RESID 134 (I): N 125.478 125.478 122.336 3.142 RESID 134 (I): HA 4.093 4.093 4.300 -0.207 RESID 134 (I): H 8.804 8.804 7.786 1.018 RESID 135 (M): N 127.471 127.471 127.751 -0.280 RESID 135 (M): HA 5.194 5.194 5.135 0.059 RESID 135 (M): H 7.437 7.437 9.348 -1.911 RESID 136 (I): N 125.040 125.040 125.752 -0.712 RESID 136 (I): HA 5.577 5.577 4.715 0.862 RESID 136 (I): H 9.085 9.085 8.856 0.229 RESID 137 (G): N 112.059 112.059 114.423 -2.364 RESID 137 (G): H 8.568 8.568 8.515 0.053 RESID 138 (F): N 119.447 119.447 120.126 -0.679 RESID 138 (F): HA 5.454 5.454 5.295 0.159 RESID 138 (F): H 7.861 7.861 8.293 -0.432 RESID 139 (A): N 123.657 123.657 125.660 -2.003 RESID 139 (A): HA 4.735 4.735 4.688 0.047 RESID 139 (A): H 8.939 8.939 9.093 -0.154 RESID 140 (R): N 118.688 118.688 121.310 -2.622 RESID 140 (R): HA 5.074 5.074 4.424 0.650 RESID 140 (R): H 8.563 8.563 8.417 0.146 RESID 141 (G): N 108.964 108.964 107.686 1.278 RESID 141 (G): H 9.018 9.018 9.012 0.006 RESID 143 (H): N 120.218 120.218 112.630 7.588 RESID 143 (H): H 8.998 8.998 7.796 1.202 RESID 145 (D): N 117.684 117.684 119.899 -2.215 RESID 145 (D): HA 4.700 4.700 4.458 0.242 RESID 145 (D): H 7.088 7.088 8.395 -1.307 RESID 146 (S): HA 4.140 4.140 4.507 -0.367 RESID 146 (S): H 8.220 8.220 7.521 0.699 RESID 147 (Y): N 120.867 120.867 124.347 -3.480 RESID 147 (Y): HA 4.788 4.788 4.205 0.583 RESID 147 (Y): H 7.459 7.459 8.705 -1.246 RESID 149 (F): N 120.630 120.630 120.972 -0.342 RESID 149 (F): H 8.018 8.018 8.488 -0.470 RESID 150 (D): N 115.626 115.626 115.443 0.183 RESID 150 (D): HA 4.843 4.843 4.429 0.414 RESID 150 (D): H 7.543 7.543 7.760 -0.217 RESID 151 (G): N 110.700 110.700 109.517 1.183 RESID 151 (G): H 9.074 9.074 8.541 0.533 RESID 152 (P): HA 4.026 4.026 4.608 -0.582 RESID 153 (G): N 118.786 118.786 114.940 3.846 RESID 153 (G): H 11.385 11.385 8.191 3.194 RESID 154 (N): N 120.613 120.613 124.578 -3.965 RESID 154 (N): HA 4.198 4.198 4.288 -0.090 RESID 154 (N): H 9.225 9.225 8.441 0.784 RESID 155 (T): N 118.700 118.700 116.249 2.451 RESID 155 (T): HA 5.542 5.542 4.008 1.534 RESID 155 (T): H 9.519 9.519 8.845 0.674 RESID 156 (L): N 122.765 122.765 124.017 -1.252 RESID 156 (L): HA 4.942 4.942 4.590 0.352 RESID 156 (L): H 8.500 8.500 8.593 -0.093 RESID 157 (A): N 115.545 115.545 116.344 -0.799 RESID 157 (A): HA 5.007 5.007 4.680 0.327 RESID 157 (A): H 7.545 7.545 7.325 0.220 RESID 158 (H): N 111.868 111.868 115.291 -3.423 RESID 158 (H): HA 4.617 4.617 5.048 -0.431 RESID 158 (H): H 8.774 8.774 8.766 0.008 RESID 159 (A): N 118.565 118.565 121.346 -2.781 RESID 159 (A): HA 4.657 4.657 4.334 0.323 RESID 159 (A): H 6.114 6.114 8.157 -2.043 RESID 160 (F): N 118.042 118.042 119.112 -1.070 RESID 160 (F): HA 4.481 4.481 4.691 -0.210 RESID 160 (F): H 7.897 7.897 7.870 0.027 RESID 161 (A): N 123.548 123.548 123.407 0.141 RESID 161 (A): HA 4.483 4.483 4.281 0.202 RESID 161 (A): H 8.089 8.089 8.263 -0.174 RESID 162 (P): HA 2.871 2.871 4.290 -1.419 RESID 163 (G): N 107.255 107.255 111.206 -3.951 RESID 163 (G): H 5.992 5.992 7.679 -1.687 RESID 165 (G): H 9.149 9.149 7.625 1.524 RESID 166 (L): HA 4.153 4.153 4.185 -0.032 RESID 167 (G): N 103.338 103.338 104.051 -0.713 RESID 167 (G): H 7.774 7.774 7.256 0.518 RESID 168 (G): N 121.031 121.031 108.865 12.166 RESID 168 (G): H 7.685 7.685 7.944 -0.259 RESID 169 (D): N 123.703 123.703 123.510 0.193 RESID 169 (D): H 8.578 8.578 7.862 0.716 RESID 170 (A): N 119.569 119.569 120.036 -0.467 RESID 170 (A): HA 4.704 4.704 4.658 0.046 RESID 170 (A): H 8.371 8.371 8.172 0.199 RESID 171 (H): N 120.286 120.286 120.180 0.106 RESID 171 (H): HA 5.730 5.730 5.024 0.706 RESID 171 (H): H 8.513 8.513 8.211 0.302 RESID 172 (F): N 120.919 120.919 122.921 -2.002 RESID 172 (F): H 8.457 8.457 8.754 -0.297 RESID 173 (D): N 123.993 123.993 120.448 3.545 RESID 173 (D): HA 3.896 3.896 5.332 -1.436 RESID 173 (D): H 7.915 7.915 8.821 -0.906 RESID 174 (E): N 132.684 132.684 126.075 6.609 RESID 174 (E): H 9.461 9.461 8.325 1.136 RESID 175 (D): N 117.313 117.313 118.917 -1.604 RESID 175 (D): HA 4.797 4.797 4.552 0.245 RESID 175 (D): H 8.756 8.756 8.291 0.465 RESID 176 (E): N 116.511 116.511 118.574 -2.063 RESID 176 (E): H 7.154 7.154 8.229 -1.075 RESID 177 (R): N 121.920 121.920 122.737 -0.817 RESID 177 (R): HA 4.625 4.625 4.616 0.009 RESID 177 (R): H 7.555 7.555 8.331 -0.776 RESID 178 (W): N 129.182 129.182 127.838 1.344 RESID 178 (W): HA 5.113 5.113 5.565 -0.452 RESID 178 (W): H 8.788 8.788 8.317 0.471 RESID 179 (T): N 112.874 112.874 115.007 -2.133 RESID 179 (T): HA 5.015 5.015 4.729 0.286 RESID 179 (T): H 8.946 8.946 8.953 -0.007 RESID 180 (D): N 121.969 121.969 120.520 1.449 RESID 180 (D): HA 4.422 4.422 4.821 -0.399 RESID 180 (D): H 8.478 8.478 8.651 -0.173 RESID 181 (G): N 110.059 110.059 108.714 1.345 RESID 181 (G): H 8.572 8.572 8.497 0.075 RESID 182 (S): N 115.564 115.564 116.164 -0.600 RESID 182 (S): HA 4.599 4.599 4.638 -0.039 RESID 182 (S): H 8.173 8.173 8.031 0.141 RESID 183 (S): N 117.066 117.066 114.897 2.169 RESID 183 (S): H 7.819 7.819 7.940 -0.121 RESID 184 (L): N 121.954 121.954 122.161 -0.207 RESID 184 (L): HA 4.362 4.362 4.408 -0.046 RESID 184 (L): H 8.104 8.104 7.697 0.407 RESID 185 (G): N 108.989 108.989 106.738 2.251 RESID 185 (G): H 7.954 7.954 7.391 0.563 RESID 186 (I): N 123.084 123.084 121.049 2.035 RESID 186 (I): HA 3.779 3.779 3.990 -0.211 RESID 186 (I): H 8.878 8.878 8.309 0.569 RESID 187 (N): N 126.999 126.999 123.741 3.258 RESID 187 (N): HA 4.396 4.396 4.819 -0.423 RESID 187 (N): H 8.575 8.575 7.555 1.020 RESID 188 (F): N 129.819 129.819 128.586 1.233 RESID 188 (F): HA 4.591 4.591 4.619 -0.028 RESID 188 (F): H 9.365 9.365 8.319 1.046 RESID 189 (L): N 119.292 119.292 120.823 -1.531 RESID 189 (L): HA 3.833 3.833 3.683 0.150 RESID 189 (L): H 8.551 8.551 7.811 0.740 RESID 191 (A): N 120.347 120.347 119.921 0.426 RESID 191 (A): HA 4.297 4.297 4.190 0.107 RESID 191 (A): H 7.973 7.973 7.825 0.148 RESID 192 (A): N 121.365 121.365 121.279 0.086 RESID 192 (A): HA 4.017 4.017 4.098 -0.081 RESID 192 (A): H 9.258 9.258 7.815 1.443 RESID 193 (T): N 117.027 117.027 113.621 3.406 RESID 193 (T): HA 3.825 3.825 3.679 0.146 RESID 193 (T): H 8.209 8.209 7.485 0.724 RESID 194 (H): N 120.231 120.231 121.581 -1.350 RESID 194 (H): HA 4.233 4.233 4.275 -0.042 RESID 194 (H): H 7.805 7.805 7.884 -0.079 RESID 195 (A): N 121.346 121.346 119.984 1.362 RESID 195 (A): HA 4.180 4.180 4.453 -0.273 RESID 195 (A): H 8.693 8.693 7.916 0.777 RESID 196 (L): N 114.951 114.951 117.783 -2.832 RESID 196 (L): HA 4.158 4.158 4.448 -0.290 RESID 196 (L): H 8.714 8.714 8.065 0.649 RESID 197 (G): N 107.954 107.954 106.426 1.528 RESID 197 (G): H 7.540 7.540 7.908 -0.368 RESID 198 (H): N 121.996 121.996 119.646 2.350 RESID 198 (H): HA 4.809 4.809 4.290 0.519 RESID 198 (H): H 7.205 7.205 7.509 -0.304 RESID 199 (S): N 118.570 118.570 113.131 5.439 RESID 199 (S): HA 4.448 4.448 4.392 0.056 RESID 199 (S): H 7.886 7.886 8.303 -0.417 RESID 200 (L): N 114.779 114.779 120.152 -5.373 RESID 200 (L): H 7.106 7.106 7.561 -0.455 RESID 201 (G): N 108.350 108.350 104.428 3.922 RESID 201 (G): H 8.213 8.213 7.435 0.778 RESID 202 (M): N 119.623 119.623 119.299 0.324 RESID 202 (M): HA 4.484 4.484 4.530 -0.046 RESID 202 (M): H 8.189 8.189 7.751 0.438 RESID 203 (G): N 109.770 109.770 107.345 2.425 RESID 203 (G): H 8.413 8.413 8.434 -0.021 RESID 204 (H): N 115.793 115.793 116.495 -0.702 RESID 204 (H): HA 5.374 5.374 4.893 0.481 RESID 204 (H): H 8.383 8.383 8.341 0.042 RESID 205 (S): N 115.497 115.497 114.168 1.329 RESID 205 (S): HA 4.721 4.721 4.880 -0.159 RESID 205 (S): H 7.223 7.223 8.110 -0.887 RESID 206 (S): N 119.268 119.268 113.373 5.895 RESID 206 (S): HA 3.721 3.721 4.457 -0.736 RESID 206 (S): H 8.290 8.290 8.700 -0.410 RESID 207 (D): N 126.656 126.656 121.761 4.895 RESID 207 (D): H 8.541 8.541 7.804 0.737 RESID 209 (N): N 115.911 115.911 112.703 3.208 RESID 209 (N): HA 4.616 4.616 4.854 -0.238 RESID 209 (N): H 8.374 8.374 8.640 -0.266 RESID 210 (A): N 124.929 124.929 122.183 2.746 RESID 210 (A): HA 4.154 4.154 4.786 -0.632 RESID 210 (A): H 8.182 8.182 7.485 0.697 RESID 211 (V): N 130.383 130.383 125.057 5.326 RESID 211 (V): HA 4.250 4.250 3.040 1.210 RESID 211 (V): H 11.554 11.554 8.578 2.976 RESID 212 (M): N 113.319 113.319 114.678 -1.359 RESID 212 (M): H 7.741 7.741 8.449 -0.708 RESID 213 (Y): N 130.006 130.006 123.408 6.598 RESID 213 (Y): H 7.899 7.899 7.624 0.275 RESID 215 (T): N 104.747 104.747 110.008 -5.261 RESID 215 (T): HA 4.404 4.404 4.792 -0.388 RESID 215 (T): H 6.402 6.402 7.350 -0.948 RESID 216 (Y): N 124.699 124.699 123.563 1.136 RESID 216 (Y): H 8.341 8.341 8.817 -0.476 RESID 217 (G): N 116.288 116.288 112.328 3.960 RESID 217 (G): H 7.685 7.685 7.698 -0.013 RESID 218 (N): N 119.920 119.920 116.182 3.738 RESID 218 (N): HA 4.620 4.620 4.365 0.255 RESID 218 (N): H 8.221 8.221 8.488 -0.267 RESID 219 (G): N 109.601 109.601 109.097 0.504 RESID 219 (G): H 8.072 8.072 7.815 0.257 RESID 220 (D): N 123.006 123.006 124.094 -1.088 RESID 220 (D): H 8.280 8.280 8.402 -0.122 RESID 222 (Q): N 116.642 116.642 125.078 -8.436 RESID 222 (Q): H 8.215 8.215 8.728 -0.513 RESID 223 (N): N 118.361 118.361 114.626 3.735 RESID 223 (N): H 7.970 7.970 8.461 -0.491 RESID 225 (K): N 122.215 122.215 126.177 -3.962 RESID 225 (K): HA 4.416 4.416 4.663 -0.247 RESID 225 (K): H 7.656 7.656 8.099 -0.443 RESID 226 (L): N 119.165 119.165 122.660 -3.495 RESID 226 (L): HA 4.088 4.088 4.695 -0.607 RESID 226 (L): H 7.984 7.984 8.711 -0.727 RESID 227 (S): N 120.520 120.520 118.993 1.527 RESID 227 (S): HA 4.676 4.676 4.675 0.001 RESID 227 (S): H 9.646 9.646 9.029 0.617 RESID 228 (Q): HA 4.674 4.674 4.335 0.339 RESID 229 (D): HA 4.374 4.374 4.673 -0.299 RESID 229 (D): H 8.113 8.113 7.540 0.573 RESID 230 (D): N 119.878 119.878 122.288 -2.410 RESID 230 (D): HA 4.338 4.338 4.472 -0.134 RESID 230 (D): H 7.397 7.397 7.585 -0.188 RESID 231 (I): N 120.389 120.389 119.361 1.028 RESID 231 (I): HA 3.655 3.655 3.692 -0.037 RESID 231 (I): H 8.100 8.100 7.632 0.468 RESID 232 (K): N 119.084 119.084 119.444 -0.360 RESID 232 (K): HA 4.095 4.095 3.920 0.175 RESID 232 (K): H 8.581 8.581 8.136 0.445 RESID 233 (G): N 106.424 106.424 104.544 1.880 RESID 233 (G): H 8.061 8.061 7.640 0.421 RESID 234 (I): N 125.166 125.166 122.964 2.202 RESID 234 (I): H 8.517 8.517 7.343 1.174 RESID 235 (Q): N 122.969 122.969 118.150 4.819 RESID 235 (Q): HA 4.381 4.381 3.007 1.374 RESID 235 (Q): H 8.291 8.291 7.831 0.460 RESID 236 (K): N 123.770 123.770 118.628 5.142 RESID 236 (K): H 8.035 8.035 7.238 0.797 RESID 237 (L): N 116.854 116.854 119.633 -2.779 RESID 237 (L): HA 3.959 3.959 4.093 -0.134 RESID 237 (L): H 6.886 6.886 7.298 -0.412 RESID 238 (Y): N 112.132 112.132 113.441 -1.309 RESID 238 (Y): HA 4.626 4.626 4.835 -0.209 RESID 238 (Y): H 7.459 7.459 7.312 0.147 RESID 239 (G): N 110.898 110.898 109.260 1.638 RESID 239 (G): H 8.442 8.442 7.254 1.188 RESID 240 (K): N 114.400 114.400 120.794 -6.394 RESID 240 (K): HA 4.804 4.804 4.543 0.261 RESID 240 (K): H 7.865 7.865 8.326 -0.461 RESID 241 (R): N 123.851 123.851 124.319 -0.468 RESID 241 (R): H 7.760 7.760 8.788 -1.028 RESID 242 (S): N 135.647 135.647 115.541 20.106 RESID 242 (S): H 9.158 9.158 8.695 0.463 N HA C CA CB H RESID 4 (A): 4.772 ----- ----- ----- ----- -0.187 RESID 5 (G): 2.474 ----- ----- ----- ----- 0.896 RESID 6 (G): 0.543 ----- ----- ----- ----- 0.616 RESID 7 (M): -0.123 ----- ----- ----- ----- 0.589 RESID 8 (S): 2.006 -0.282 ----- ----- ----- -0.044 RESID 9 (E): -5.420 0.104 ----- ----- ----- -0.147 RESID 10 (L): 0.840 ----- ----- ----- ----- 0.298 RESID 11 (Q): 0.596 0.046 ----- ----- ----- 0.013 RESID 12 (W): -1.705 ----- ----- ----- ----- -0.607 RESID 13 (E): 3.353 ----- ----- ----- ----- 0.203 RESID 14 (Q): 2.790 0.252 ----- ----- ----- 0.232 RESID 15 (A): -0.105 0.571 ----- ----- ----- -0.108 RESID 16 (Q): 0.555 -0.153 ----- ----- ----- 0.324 RESID 17 (D): -0.516 0.141 ----- ----- ----- 0.416 RESID 18 (Y): 3.660 ----- ----- ----- ----- 0.625 RESID 19 (L): -3.489 -0.005 ----- ----- ----- 0.877 RESID 20 (K): 6.875 0.044 ----- ----- ----- 0.308 RESID 21 (R): -0.644 -0.541 ----- ----- ----- 0.311 RESID 22 (F): -6.804 ----- ----- ----- ----- 0.070 RESID 23 (Y): 0.837 ----- ----- ----- ----- -0.541 RESID 24 (L): 0.636 -0.379 ----- ----- ----- -0.402 RESID 25 (Y): -6.622 -0.135 ----- ----- ----- -0.701 RESID 26 (D): 0.840 -0.186 ----- ----- ----- -0.045 RESID 28 (E): 1.377 0.102 ----- ----- ----- 0.417 RESID 29 (T): 1.200 0.012 ----- ----- ----- -0.458 RESID 30 (K): -0.404 0.211 ----- ----- ----- 0.594 RESID 32 (A): 4.796 0.246 ----- ----- ----- -0.290 RESID 33 (N): 0.750 0.073 ----- ----- ----- -0.034 RESID 34 (S): -0.214 0.134 ----- ----- ----- -0.874 RESID 35 (L): 2.094 -0.371 ----- ----- ----- -0.286 RESID 36 (E): -0.010 -0.040 ----- ----- ----- 0.307 RESID 37 (A): -0.759 -0.090 ----- ----- ----- 0.207 RESID 38 (K): -0.003 0.286 ----- ----- ----- 0.317 RESID 39 (L): 1.857 -0.074 ----- ----- ----- 0.264 RESID 40 (K): -1.622 0.809 ----- ----- ----- -0.186 RESID 41 (E): 2.629 -0.049 ----- ----- ----- -0.707 RESID 42 (M): 5.026 -0.301 ----- ----- ----- 0.073 RESID 43 (Q): 1.460 -0.315 ----- ----- ----- 0.403 RESID 44 (K): 0.706 -0.252 ----- ----- ----- 0.521 RESID 45 (F): 2.136 -0.410 ----- ----- ----- 0.702 RESID 46 (F): -2.971 -0.138 ----- ----- ----- 0.605 RESID 47 (G): 3.864 ----- ----- ----- ----- -0.298 RESID 48 (L): 0.027 ----- ----- ----- ----- 0.992 RESID 49 (P): ----- -0.126 ----- ----- ----- ----- RESID 50 (I): 9.374 ----- ----- ----- ----- 0.696 RESID 51 (T): 0.769 ----- ----- ----- ----- 0.246 RESID 52 (G): -0.256 ----- ----- ----- ----- 0.182 RESID 53 (M): -0.982 -1.005 ----- ----- ----- 0.419 RESID 54 (L): 0.362 -0.876 ----- ----- ----- -0.329 RESID 55 (N): -3.904 -0.073 ----- ----- ----- -2.261 RESID 56 (S): 6.458 0.188 ----- ----- ----- -0.033 RESID 57 (R): 1.667 0.149 ----- ----- ----- -0.787 RESID 58 (V): 1.125 0.040 ----- ----- ----- -0.398 RESID 59 (I): 0.626 -0.442 ----- ----- ----- -0.332 RESID 60 (E): -0.040 ----- ----- ----- ----- -0.028 RESID 61 (I): 3.173 -0.446 ----- ----- ----- -0.374 RESID 62 (M): 4.001 -0.839 ----- ----- ----- -0.012 RESID 63 (Q): 0.146 -0.086 ----- ----- ----- 0.021 RESID 64 (K): 1.919 0.002 ----- ----- ----- 0.297 RESID 66 (R): -6.556 -0.446 ----- ----- ----- 0.198 RESID 67 (C): 1.433 -0.016 ----- ----- ----- -1.178 RESID 68 (G): 0.308 ----- ----- ----- ----- 1.401 RESID 69 (V): 6.356 -0.566 ----- ----- ----- 1.742 RESID 71 (D): -0.998 0.090 ----- ----- ----- -0.294 RESID 72 (V): -3.808 0.557 ----- ----- ----- -0.906 RESID 73 (A): -2.358 -0.330 ----- ----- ----- 1.172 RESID 74 (E): -0.772 -0.234 ----- ----- ----- 0.338 RESID 75 (Y): 2.156 -0.414 ----- ----- ----- 0.788 RESID 76 (S): 1.077 ----- ----- ----- ----- -0.879 RESID 77 (L): 1.249 -0.011 ----- ----- ----- -0.710 RESID 78 (F): -3.707 0.238 ----- ----- ----- -0.137 RESID 79 (P): ----- 0.109 ----- ----- ----- ----- RESID 80 (N): -1.758 -0.117 ----- ----- ----- -0.159 RESID 81 (S): ----- -0.221 ----- ----- ----- ----- RESID 83 (K): 2.308 -0.498 ----- ----- ----- 0.139 RESID 84 (W): -0.960 -0.627 ----- ----- ----- -0.806 RESID 85 (T): -4.747 0.155 ----- ----- ----- 0.945 RESID 86 (S): 1.058 0.256 ----- ----- ----- 0.821 RESID 87 (K): -3.649 -0.088 ----- ----- ----- -0.324 RESID 88 (V): 5.657 0.112 ----- ----- ----- -0.060 RESID 89 (V): 5.625 -0.359 ----- ----- ----- -0.381 RESID 90 (T): -1.141 0.239 ----- ----- ----- 0.578 RESID 91 (Y): 0.765 0.041 ----- ----- ----- -0.272 RESID 92 (R): -1.298 -0.292 ----- ----- ----- -0.398 RESID 93 (I): 0.189 -0.101 ----- ----- ----- -0.159 RESID 94 (V): 0.582 -0.117 ----- ----- ----- 0.927 RESID 95 (S): -0.639 0.016 ----- ----- ----- -0.113 RESID 96 (Y): -3.045 ----- ----- ----- ----- -0.162 RESID 98 (R): 1.074 0.055 ----- ----- ----- 0.367 RESID 99 (D): 1.797 -0.194 ----- ----- ----- 0.899 RESID 100 (L): -3.338 0.332 ----- ----- ----- -0.368 RESID 102 (H): ----- 0.037 ----- ----- ----- ----- RESID 103 (I): 0.422 0.170 ----- ----- ----- 0.074 RESID 104 (T): 1.548 -0.147 ----- ----- ----- -0.551 RESID 105 (V): 3.855 -0.251 ----- ----- ----- -0.084 RESID 106 (D): -0.504 ----- ----- ----- ----- 0.018 RESID 107 (R): 2.290 -0.020 ----- ----- ----- 0.796 RESID 108 (L): 1.636 0.199 ----- ----- ----- 0.510 RESID 109 (V): 0.339 0.078 ----- ----- ----- 0.946 RESID 110 (S): -1.622 0.780 ----- ----- ----- -0.046 RESID 111 (K): 1.261 0.015 ----- ----- ----- 0.786 RESID 112 (A): 0.973 0.512 ----- ----- ----- 0.417 RESID 113 (L): -1.263 0.068 ----- ----- ----- 0.144 RESID 114 (N): 0.372 -0.030 ----- ----- ----- 0.212 RESID 115 (M): 2.494 0.005 ----- ----- ----- 0.452 RESID 116 (W): 1.322 -0.174 ----- ----- ----- -0.813 RESID 117 (G): -2.754 ----- ----- ----- ----- 1.461 RESID 118 (K): -0.868 -0.050 ----- ----- ----- 0.516 RESID 119 (E): -4.277 0.498 ----- ----- ----- 0.035 RESID 120 (I): -9.533 0.819 ----- ----- ----- -0.266 RESID 121 (P): ----- 0.011 ----- ----- ----- ----- RESID 122 (L): 1.999 -0.084 ----- ----- ----- -0.724 RESID 123 (H): 1.707 -0.173 ----- ----- ----- -0.634 RESID 124 (F): -1.173 0.879 ----- ----- ----- 0.813 RESID 125 (R): 0.735 -0.068 ----- ----- ----- -0.046 RESID 126 (K): 3.916 0.038 ----- ----- ----- -0.247 RESID 127 (V): -0.951 0.130 ----- ----- ----- 0.964 RESID 128 (V): -0.887 -0.213 ----- ----- ----- 0.191 RESID 129 (W): 0.287 0.006 ----- ----- ----- -0.148 RESID 130 (G): -4.205 ----- ----- ----- ----- 0.290 RESID 131 (T): 1.794 -0.192 ----- ----- ----- 0.136 RESID 132 (A): 0.863 0.011 ----- ----- ----- -0.333 RESID 133 (D): 0.095 -0.166 ----- ----- ----- -0.372 RESID 134 (I): 3.142 -0.207 ----- ----- ----- 1.018 RESID 135 (M): -0.280 0.059 ----- ----- ----- -1.911 RESID 136 (I): -0.712 0.862 ----- ----- ----- 0.229 RESID 137 (G): -2.364 ----- ----- ----- ----- 0.053 RESID 138 (F): -0.679 0.159 ----- ----- ----- -0.432 RESID 139 (A): -2.003 0.047 ----- ----- ----- -0.154 RESID 140 (R): -2.622 0.650 ----- ----- ----- 0.146 RESID 141 (G): 1.278 ----- ----- ----- ----- 0.006 RESID 143 (H): 7.588 ----- ----- ----- ----- 1.202 RESID 145 (D): -2.215 0.242 ----- ----- ----- -1.307 RESID 146 (S): ----- -0.367 ----- ----- ----- 0.699 RESID 147 (Y): -3.480 0.583 ----- ----- ----- -1.246 RESID 149 (F): -0.342 ----- ----- ----- ----- -0.470 RESID 150 (D): 0.183 0.414 ----- ----- ----- -0.217 RESID 151 (G): 1.183 ----- ----- ----- ----- 0.533 RESID 152 (P): ----- -0.582 ----- ----- ----- ----- RESID 153 (G): 3.846 ----- ----- ----- ----- 3.194 RESID 154 (N): -3.965 -0.090 ----- ----- ----- 0.784 RESID 155 (T): 2.451 1.534 ----- ----- ----- 0.674 RESID 156 (L): -1.252 0.352 ----- ----- ----- -0.093 RESID 157 (A): -0.799 0.327 ----- ----- ----- 0.220 RESID 158 (H): -3.423 -0.431 ----- ----- ----- 0.008 RESID 159 (A): -2.781 0.323 ----- ----- ----- -2.043 RESID 160 (F): -1.070 -0.210 ----- ----- ----- 0.027 RESID 161 (A): 0.141 0.202 ----- ----- ----- -0.174 RESID 162 (P): ----- -1.419 ----- ----- ----- ----- RESID 163 (G): -3.951 ----- ----- ----- ----- -1.687 RESID 165 (G): ----- ----- ----- ----- ----- 1.524 RESID 166 (L): ----- -0.032 ----- ----- ----- ----- RESID 167 (G): -0.713 ----- ----- ----- ----- 0.518 RESID 168 (G): 12.166 ----- ----- ----- ----- -0.259 RESID 169 (D): 0.193 ----- ----- ----- ----- 0.716 RESID 170 (A): -0.467 0.046 ----- ----- ----- 0.199 RESID 171 (H): 0.106 0.706 ----- ----- ----- 0.302 RESID 172 (F): -2.002 ----- ----- ----- ----- -0.297 RESID 173 (D): 3.545 -1.436 ----- ----- ----- -0.906 RESID 174 (E): 6.609 ----- ----- ----- ----- 1.136 RESID 175 (D): -1.604 0.245 ----- ----- ----- 0.465 RESID 176 (E): -2.063 ----- ----- ----- ----- -1.075 RESID 177 (R): -0.817 0.009 ----- ----- ----- -0.776 RESID 178 (W): 1.344 -0.452 ----- ----- ----- 0.471 RESID 179 (T): -2.133 0.286 ----- ----- ----- -0.007 RESID 180 (D): 1.449 -0.399 ----- ----- ----- -0.173 RESID 181 (G): 1.345 ----- ----- ----- ----- 0.075 RESID 182 (S): -0.600 -0.039 ----- ----- ----- 0.141 RESID 183 (S): 2.169 ----- ----- ----- ----- -0.121 RESID 184 (L): -0.207 -0.046 ----- ----- ----- 0.407 RESID 185 (G): 2.251 ----- ----- ----- ----- 0.563 RESID 186 (I): 2.035 -0.211 ----- ----- ----- 0.569 RESID 187 (N): 3.258 -0.423 ----- ----- ----- 1.020 RESID 188 (F): 1.233 -0.028 ----- ----- ----- 1.046 RESID 189 (L): -1.531 0.150 ----- ----- ----- 0.740 RESID 191 (A): 0.426 0.107 ----- ----- ----- 0.148 RESID 192 (A): 0.086 -0.081 ----- ----- ----- 1.443 RESID 193 (T): 3.406 0.146 ----- ----- ----- 0.724 RESID 194 (H): -1.350 -0.042 ----- ----- ----- -0.079 RESID 195 (A): 1.362 -0.273 ----- ----- ----- 0.777 RESID 196 (L): -2.832 -0.290 ----- ----- ----- 0.649 RESID 197 (G): 1.528 ----- ----- ----- ----- -0.368 RESID 198 (H): 2.350 0.519 ----- ----- ----- -0.304 RESID 199 (S): 5.439 0.056 ----- ----- ----- -0.417 RESID 200 (L): -5.373 ----- ----- ----- ----- -0.455 RESID 201 (G): 3.922 ----- ----- ----- ----- 0.778 RESID 202 (M): 0.324 -0.046 ----- ----- ----- 0.438 RESID 203 (G): 2.425 ----- ----- ----- ----- -0.021 RESID 204 (H): -0.702 0.481 ----- ----- ----- 0.042 RESID 205 (S): 1.329 -0.159 ----- ----- ----- -0.887 RESID 206 (S): 5.895 -0.736 ----- ----- ----- -0.410 RESID 207 (D): 4.895 ----- ----- ----- ----- 0.737 RESID 209 (N): 3.208 -0.238 ----- ----- ----- -0.266 RESID 210 (A): 2.746 -0.632 ----- ----- ----- 0.697 RESID 211 (V): 5.326 1.210 ----- ----- ----- 2.976 RESID 212 (M): -1.359 ----- ----- ----- ----- -0.708 RESID 213 (Y): 6.598 ----- ----- ----- ----- 0.275 RESID 215 (T): -5.261 -0.388 ----- ----- ----- -0.948 RESID 216 (Y): 1.136 ----- ----- ----- ----- -0.476 RESID 217 (G): 3.960 ----- ----- ----- ----- -0.013 RESID 218 (N): 3.738 0.255 ----- ----- ----- -0.267 RESID 219 (G): 0.504 ----- ----- ----- ----- 0.257 RESID 220 (D): -1.088 ----- ----- ----- ----- -0.122 RESID 222 (Q): -8.436 ----- ----- ----- ----- -0.513 RESID 223 (N): 3.735 ----- ----- ----- ----- -0.491 RESID 225 (K): -3.962 -0.247 ----- ----- ----- -0.443 RESID 226 (L): -3.495 -0.607 ----- ----- ----- -0.727 RESID 227 (S): 1.527 0.001 ----- ----- ----- 0.617 RESID 228 (Q): ----- 0.339 ----- ----- ----- ----- RESID 229 (D): ----- -0.299 ----- ----- ----- 0.573 RESID 230 (D): -2.410 -0.134 ----- ----- ----- -0.188 RESID 231 (I): 1.028 -0.037 ----- ----- ----- 0.468 RESID 232 (K): -0.360 0.175 ----- ----- ----- 0.445 RESID 233 (G): 1.880 ----- ----- ----- ----- 0.421 RESID 234 (I): 2.202 ----- ----- ----- ----- 1.174 RESID 235 (Q): 4.819 1.374 ----- ----- ----- 0.460 RESID 236 (K): 5.142 ----- ----- ----- ----- 0.797 RESID 237 (L): -2.779 -0.134 ----- ----- ----- -0.412 RESID 238 (Y): -1.309 -0.209 ----- ----- ----- 0.147 RESID 239 (G): 1.638 ----- ----- ----- ----- 1.188 RESID 240 (K): -6.394 0.261 ----- ----- ----- -0.461 RESID 241 (R): -0.468 ----- ----- ----- ----- -1.028 RESID 242 (S): 20.106 ----- ----- ----- ----- 0.463 DATA CS_STAT_INFO N RMS: 3.376 ppm Count: 212 Average Difference: -0.516 +/- 3.344 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 205 Average Difference: 0.012 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.710 ppm Count: 215 Average Difference: -0.100 +/- 0.704 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 125.598 -3.908 RESID 3 (E): H 8.332 8.332 8.951 -0.619 RESID 4 (A): N 124.526 124.526 119.566 4.960 RESID 4 (A): H 8.111 8.111 8.399 -0.288 RESID 5 (G): N 108.229 108.229 105.361 2.868 RESID 5 (G): H 8.286 8.286 7.542 0.744 RESID 6 (G): N 108.867 108.867 107.949 0.918 RESID 6 (G): H 8.239 8.239 7.677 0.562 RESID 7 (M): N 119.984 119.984 120.950 -0.966 RESID 7 (M): H 8.044 8.044 7.295 0.749 RESID 8 (S): N 118.771 118.771 120.037 -1.266 RESID 8 (S): HA 4.239 4.239 4.313 -0.074 RESID 8 (S): H 8.738 8.738 8.643 0.095 RESID 9 (E): N 122.551 122.551 127.648 -5.097 RESID 9 (E): HA 4.252 4.252 4.243 0.009 RESID 9 (E): H 8.919 8.919 8.991 -0.072 RESID 10 (L): N 120.638 120.638 119.135 1.503 RESID 10 (L): H 8.017 8.017 7.633 0.384 RESID 11 (Q): N 119.889 119.889 119.369 0.520 RESID 11 (Q): HA 4.134 4.134 4.111 0.023 RESID 11 (Q): H 7.807 7.807 7.790 0.017 RESID 12 (W): N 120.951 120.951 121.163 -0.212 RESID 12 (W): H 8.202 8.202 7.927 0.275 RESID 13 (E): N 121.870 121.870 118.258 3.612 RESID 13 (E): H 8.436 8.436 8.319 0.117 RESID 14 (Q): N 120.646 120.646 118.476 2.170 RESID 14 (Q): HA 4.169 4.169 3.681 0.488 RESID 14 (Q): H 8.159 8.159 7.464 0.695 RESID 15 (A): N 123.216 123.216 120.463 2.753 RESID 15 (A): HA 4.338 4.338 3.913 0.425 RESID 15 (A): H 8.355 8.355 8.025 0.330 RESID 16 (Q): N 117.766 117.766 115.560 2.206 RESID 16 (Q): HA 3.705 3.705 3.936 -0.231 RESID 16 (Q): H 8.440 8.440 7.174 1.266 RESID 17 (D): N 120.090 120.090 121.516 -1.426 RESID 17 (D): HA 4.463 4.463 4.239 0.224 RESID 17 (D): H 7.899 7.899 7.448 0.451 RESID 18 (Y): N 122.296 122.296 117.328 4.968 RESID 18 (Y): H 8.264 8.264 7.856 0.408 RESID 19 (L): N 117.675 117.675 120.252 -2.577 RESID 19 (L): HA 4.125 4.125 4.135 -0.010 RESID 19 (L): H 8.687 8.687 7.433 1.254 RESID 20 (K): N 124.620 124.620 118.344 6.276 RESID 20 (K): HA 4.143 4.143 4.283 -0.140 RESID 20 (K): H 8.790 8.790 7.756 1.034 RESID 21 (R): N 117.608 117.608 116.354 1.254 RESID 21 (R): HA 3.697 3.697 4.118 -0.421 RESID 21 (R): H 7.835 7.835 7.683 0.152 RESID 22 (F): N 112.136 112.136 117.680 -5.544 RESID 22 (F): H 8.003 8.003 7.399 0.604 RESID 23 (Y): N 116.244 116.244 114.801 1.443 RESID 23 (Y): H 7.678 7.678 8.379 -0.701 RESID 24 (L): N 115.582 115.582 115.283 0.299 RESID 24 (L): HA 4.135 4.135 4.706 -0.571 RESID 24 (L): H 7.238 7.238 7.912 -0.674 RESID 25 (Y): N 119.996 119.996 124.675 -4.679 RESID 25 (Y): HA 4.405 4.405 4.545 -0.140 RESID 25 (Y): H 7.826 7.826 8.512 -0.686 RESID 26 (D): N 129.292 129.292 126.788 2.504 RESID 26 (D): HA 4.461 4.461 4.726 -0.265 RESID 26 (D): H 8.121 8.121 8.057 0.064 RESID 28 (E): N 122.115 122.115 120.993 1.122 RESID 28 (E): HA 4.281 4.281 4.220 0.061 RESID 28 (E): H 8.262 8.262 7.961 0.301 RESID 29 (T): N 114.171 114.171 114.689 -0.518 RESID 29 (T): HA 4.222 4.222 4.059 0.163 RESID 29 (T): H 7.496 7.496 8.428 -0.932 RESID 30 (K): N 123.019 123.019 122.964 0.055 RESID 30 (K): HA 4.218 4.218 4.081 0.137 RESID 30 (K): H 8.154 8.154 7.344 0.810 RESID 32 (A): N 126.481 126.481 123.466 3.015 RESID 32 (A): HA 4.250 4.250 3.983 0.267 RESID 32 (A): H 8.424 8.424 8.675 -0.251 RESID 33 (N): N 116.834 116.834 116.629 0.205 RESID 33 (N): HA 4.698 4.698 4.501 0.197 RESID 33 (N): H 8.312 8.312 8.439 -0.127 RESID 34 (S): N 116.960 116.960 116.435 0.525 RESID 34 (S): HA 4.522 4.522 4.221 0.301 RESID 34 (S): H 8.112 8.112 8.048 0.064 RESID 35 (L): N 125.335 125.335 121.534 3.801 RESID 35 (L): HA 3.551 3.551 4.054 -0.503 RESID 35 (L): H 8.324 8.324 8.474 -0.150 RESID 36 (E): N 119.302 119.302 120.044 -0.742 RESID 36 (E): HA 3.943 3.943 4.104 -0.161 RESID 36 (E): H 8.239 8.239 8.333 -0.094 RESID 37 (A): N 120.683 120.683 119.644 1.039 RESID 37 (A): HA 4.047 4.047 4.223 -0.176 RESID 37 (A): H 7.898 7.898 7.795 0.103 RESID 38 (K): N 119.470 119.470 119.404 0.066 RESID 38 (K): HA 4.333 4.333 4.206 0.127 RESID 38 (K): H 8.217 8.217 7.453 0.764 RESID 39 (L): N 122.664 122.664 119.841 2.823 RESID 39 (L): HA 3.914 3.914 4.146 -0.232 RESID 39 (L): H 8.658 8.658 8.663 -0.005 RESID 40 (K): N 118.301 118.301 119.637 -1.336 RESID 40 (K): HA 4.673 4.673 4.003 0.670 RESID 40 (K): H 8.221 8.221 7.855 0.366 RESID 41 (E): N 121.462 121.462 119.620 1.842 RESID 41 (E): HA 4.068 4.068 4.173 -0.105 RESID 41 (E): H 7.736 7.736 7.730 0.006 RESID 42 (M): N 123.761 123.761 118.885 4.876 RESID 42 (M): HA 4.046 4.046 4.536 -0.490 RESID 42 (M): H 7.672 7.672 7.638 0.034 RESID 43 (Q): N 120.035 120.035 119.004 1.031 RESID 43 (Q): HA 3.796 3.796 4.237 -0.441 RESID 43 (Q): H 8.904 8.904 7.966 0.938 RESID 44 (K): N 119.131 119.131 119.142 -0.011 RESID 44 (K): HA 4.052 4.052 4.264 -0.212 RESID 44 (K): H 8.511 8.511 8.075 0.436 RESID 45 (F): N 123.544 123.544 121.221 2.323 RESID 45 (F): HA 3.850 3.850 4.247 -0.397 RESID 45 (F): H 8.438 8.438 7.983 0.455 RESID 46 (F): N 112.789 112.789 116.023 -3.234 RESID 46 (F): HA 4.582 4.582 4.589 -0.007 RESID 46 (F): H 8.273 8.273 7.658 0.615 RESID 47 (G): N 110.408 110.408 106.497 3.911 RESID 47 (G): H 7.922 7.922 8.230 -0.308 RESID 48 (L): N 121.853 121.853 122.348 -0.495 RESID 48 (L): H 8.747 8.747 7.805 0.942 RESID 49 (P): HA 4.201 4.201 4.482 -0.281 RESID 50 (I): N 127.000 127.000 116.895 10.105 RESID 50 (I): H 8.529 8.529 7.761 0.768 RESID 51 (T): N 116.519 116.519 114.112 2.407 RESID 51 (T): H 7.980 7.980 8.065 -0.085 RESID 52 (G): N 112.725 112.725 113.632 -0.907 RESID 52 (G): H 9.483 9.483 9.403 0.080 RESID 53 (M): N 116.735 116.735 121.419 -4.684 RESID 53 (M): HA 4.044 4.044 4.732 -0.688 RESID 53 (M): H 7.969 7.969 7.778 0.191 RESID 54 (L): N 122.602 122.602 129.151 -6.549 RESID 54 (L): HA 3.706 3.706 4.527 -0.821 RESID 54 (L): H 7.926 7.926 8.316 -0.390 RESID 55 (N): N 115.755 115.755 121.004 -5.249 RESID 55 (N): HA 4.740 4.740 4.763 -0.023 RESID 55 (N): H 6.555 6.555 8.802 -2.247 RESID 56 (S): N 121.450 121.450 117.485 3.965 RESID 56 (S): HA 4.662 4.662 4.667 -0.005 RESID 56 (S): H 8.205 8.205 7.987 0.218 RESID 57 (R): N 123.219 123.219 121.445 1.774 RESID 57 (R): HA 4.206 4.206 4.271 -0.065 RESID 57 (R): H 7.883 7.883 8.645 -0.762 RESID 58 (V): N 118.843 118.843 116.855 1.988 RESID 58 (V): HA 3.300 3.300 2.987 0.313 RESID 58 (V): H 7.594 7.594 7.756 -0.162 RESID 59 (I): N 119.212 119.212 119.108 0.104 RESID 59 (I): HA 3.469 3.469 3.811 -0.342 RESID 59 (I): H 7.326 7.326 7.520 -0.194 RESID 60 (E): N 119.544 119.544 121.140 -1.596 RESID 60 (E): H 7.880 7.880 7.432 0.448 RESID 61 (I): N 118.812 118.812 115.494 3.318 RESID 61 (I): HA 3.442 3.442 3.932 -0.490 RESID 61 (I): H 7.217 7.217 7.391 -0.174 RESID 62 (M): N 120.202 120.202 115.085 5.117 RESID 62 (M): HA 3.419 3.419 4.285 -0.866 RESID 62 (M): H 7.820 7.820 7.774 0.046 RESID 63 (Q): N 116.274 116.274 116.417 -0.143 RESID 63 (Q): HA 4.241 4.241 4.342 -0.101 RESID 63 (Q): H 7.442 7.442 7.578 -0.136 RESID 64 (K): N 121.450 121.450 120.974 0.476 RESID 64 (K): HA 4.499 4.499 4.403 0.096 RESID 64 (K): H 7.474 7.474 7.806 -0.332 RESID 66 (R): N 113.173 113.173 119.064 -5.891 RESID 66 (R): HA 4.439 4.439 4.648 -0.209 RESID 66 (R): H 8.151 8.151 8.195 -0.044 RESID 67 (C): N 121.794 121.794 121.857 -0.063 RESID 67 (C): HA 4.420 4.420 4.545 -0.125 RESID 67 (C): H 7.709 7.709 9.178 -1.469 RESID 68 (G): N 116.255 116.255 117.652 -1.397 RESID 68 (G): H 9.707 9.707 8.925 0.782 RESID 69 (V): N 126.541 126.541 116.499 10.042 RESID 69 (V): HA 3.807 3.807 4.635 -0.828 RESID 69 (V): H 9.118 9.118 7.302 1.816 RESID 71 (D): N 119.114 119.114 121.680 -2.566 RESID 71 (D): HA 4.483 4.483 4.323 0.160 RESID 71 (D): H 8.067 8.067 8.452 -0.385 RESID 72 (V): N 112.988 112.988 116.159 -3.171 RESID 72 (V): HA 4.281 4.281 3.968 0.313 RESID 72 (V): H 6.438 6.438 7.435 -0.997 RESID 73 (A): N 125.902 125.902 128.098 -2.196 RESID 73 (A): HA 4.267 4.267 4.540 -0.273 RESID 73 (A): H 8.171 8.171 6.727 1.444 RESID 74 (E): N 120.835 120.835 122.943 -2.108 RESID 74 (E): HA 4.083 4.083 4.294 -0.211 RESID 74 (E): H 8.385 8.385 8.140 0.245 RESID 75 (Y): N 121.820 121.820 120.502 1.318 RESID 75 (Y): HA 4.394 4.394 4.851 -0.457 RESID 75 (Y): H 8.102 8.102 7.182 0.920 RESID 76 (S): N 117.881 117.881 117.234 0.647 RESID 76 (S): H 7.718 7.718 8.739 -1.021 RESID 77 (L): N 123.835 123.835 123.102 0.733 RESID 77 (L): HA 4.092 4.092 4.109 -0.017 RESID 77 (L): H 8.033 8.033 8.597 -0.564 RESID 78 (F): N 118.893 118.893 122.952 -4.059 RESID 78 (F): HA 4.845 4.845 4.407 0.438 RESID 78 (F): H 7.822 7.822 7.759 0.063 RESID 79 (P): HA 4.331 4.331 4.145 0.186 RESID 80 (N): N 118.184 118.184 119.784 -1.600 RESID 80 (N): HA 4.680 4.680 4.742 -0.062 RESID 80 (N): H 8.106 8.106 8.112 -0.006 RESID 81 (S): HA 4.636 4.636 4.902 -0.266 RESID 83 (K): N 114.696 114.696 113.948 0.748 RESID 83 (K): HA 4.223 4.223 4.643 -0.420 RESID 83 (K): H 7.361 7.361 7.247 0.114 RESID 84 (W): N 122.459 122.459 123.894 -1.435 RESID 84 (W): HA 4.003 4.003 4.811 -0.808 RESID 84 (W): H 8.020 8.020 8.716 -0.696 RESID 85 (T): N 113.482 113.482 119.875 -6.393 RESID 85 (T): HA 4.586 4.586 4.320 0.266 RESID 85 (T): H 8.833 8.833 7.806 1.027 RESID 86 (S): N 117.316 117.316 115.944 1.372 RESID 86 (S): HA 4.665 4.665 4.291 0.374 RESID 86 (S): H 7.724 7.724 7.044 0.680 RESID 87 (K): N 120.411 120.411 122.868 -2.457 RESID 87 (K): HA 4.139 4.139 4.176 -0.037 RESID 87 (K): H 8.312 8.312 8.663 -0.351 RESID 88 (V): N 117.674 117.674 111.147 6.527 RESID 88 (V): HA 4.651 4.651 4.453 0.198 RESID 88 (V): H 7.425 7.425 7.506 -0.081 RESID 89 (V): N 131.493 131.493 125.759 5.734 RESID 89 (V): HA 4.141 4.141 4.484 -0.343 RESID 89 (V): H 8.574 8.574 8.907 -0.333 RESID 90 (T): N 118.245 118.245 119.752 -1.507 RESID 90 (T): HA 5.627 5.627 5.604 0.023 RESID 90 (T): H 9.021 9.021 8.444 0.577 RESID 91 (Y): N 118.267 118.267 118.977 -0.710 RESID 91 (Y): HA 5.674 5.674 5.392 0.282 RESID 91 (Y): H 8.555 8.555 8.838 -0.283 RESID 92 (R): N 120.260 120.260 124.080 -3.820 RESID 92 (R): HA 4.646 4.646 4.883 -0.237 RESID 92 (R): H 8.513 8.513 8.782 -0.269 RESID 93 (I): N 128.361 128.361 128.806 -0.445 RESID 93 (I): HA 4.619 4.619 4.487 0.132 RESID 93 (I): H 8.878 8.878 9.217 -0.339 RESID 94 (V): N 126.374 126.374 122.971 3.403 RESID 94 (V): HA 4.000 4.000 4.201 -0.201 RESID 94 (V): H 9.492 9.492 8.563 0.929 RESID 95 (S): N 113.303 113.303 114.148 -0.845 RESID 95 (S): HA 4.705 4.705 4.710 -0.005 RESID 95 (S): H 7.431 7.431 7.550 -0.119 RESID 96 (Y): N 117.054 117.054 119.666 -2.612 RESID 96 (Y): H 8.255 8.255 8.304 -0.049 RESID 98 (R): N 128.445 128.445 125.985 2.460 RESID 98 (R): HA 4.338 4.338 4.343 -0.005 RESID 98 (R): H 8.964 8.964 8.796 0.168 RESID 99 (D): N 120.412 120.412 118.501 1.911 RESID 99 (D): HA 4.335 4.335 4.659 -0.324 RESID 99 (D): H 8.695 8.695 7.672 1.023 RESID 100 (L): N 116.851 116.851 119.140 -2.289 RESID 100 (L): HA 4.933 4.933 4.599 0.334 RESID 100 (L): H 6.902 6.902 7.104 -0.202 RESID 102 (H): HA 4.167 4.167 4.082 0.085 RESID 103 (I): N 115.469 115.469 114.772 0.697 RESID 103 (I): HA 4.173 4.173 3.831 0.342 RESID 103 (I): H 8.296 8.296 8.041 0.255 RESID 104 (T): N 119.413 119.413 116.906 2.507 RESID 104 (T): HA 4.019 4.019 4.028 -0.009 RESID 104 (T): H 6.915 6.915 7.738 -0.823 RESID 105 (V): N 123.232 123.232 119.170 4.062 RESID 105 (V): HA 3.414 3.414 3.502 -0.088 RESID 105 (V): H 7.379 7.379 7.539 -0.160 RESID 106 (D): N 120.160 120.160 121.541 -1.381 RESID 106 (D): H 8.615 8.615 8.036 0.579 RESID 107 (R): N 121.041 121.041 119.166 1.875 RESID 107 (R): HA 4.090 4.090 4.020 0.070 RESID 107 (R): H 8.372 8.372 7.931 0.441 RESID 108 (L): N 121.644 121.644 119.850 1.794 RESID 108 (L): HA 4.253 4.253 4.020 0.233 RESID 108 (L): H 8.768 8.768 8.363 0.405 RESID 109 (V): N 120.347 120.347 119.782 0.565 RESID 109 (V): HA 3.371 3.371 3.605 -0.234 RESID 109 (V): H 8.762 8.762 8.329 0.433 RESID 110 (S): N 112.949 112.949 115.422 -2.473 RESID 110 (S): HA 4.270 4.270 3.975 0.295 RESID 110 (S): H 7.605 7.605 8.263 -0.658 RESID 111 (K): N 122.434 122.434 121.409 1.025 RESID 111 (K): HA 4.042 4.042 4.080 -0.038 RESID 111 (K): H 8.146 8.146 7.954 0.192 RESID 112 (A): N 124.099 124.099 122.683 1.416 RESID 112 (A): HA 4.077 4.077 3.796 0.281 RESID 112 (A): H 8.270 8.270 7.470 0.800 RESID 113 (L): N 116.251 116.251 118.116 -1.865 RESID 113 (L): HA 3.722 3.722 3.584 0.138 RESID 113 (L): H 8.019 8.019 7.894 0.125 RESID 114 (N): N 116.659 116.659 115.111 1.548 RESID 114 (N): HA 4.529 4.529 4.588 -0.059 RESID 114 (N): H 8.197 8.197 7.983 0.214 RESID 115 (M): N 122.118 122.118 120.190 1.928 RESID 115 (M): HA 4.013 4.013 4.187 -0.174 RESID 115 (M): H 7.918 7.918 7.556 0.362 RESID 116 (W): N 117.117 117.117 118.100 -0.983 RESID 116 (W): HA 4.510 4.510 4.563 -0.053 RESID 116 (W): H 6.773 6.773 7.903 -1.130 RESID 117 (G): N 104.656 104.656 106.439 -1.783 RESID 117 (G): H 9.305 9.305 8.099 1.206 RESID 118 (K): N 118.567 118.567 119.482 -0.915 RESID 118 (K): HA 4.177 4.177 4.243 -0.066 RESID 118 (K): H 7.947 7.947 7.561 0.386 RESID 119 (E): N 113.899 113.899 117.358 -3.459 RESID 119 (E): HA 4.808 4.808 4.396 0.412 RESID 119 (E): H 7.773 7.773 7.740 0.033 RESID 120 (I): N 111.215 111.215 121.247 -10.032 RESID 120 (I): HA 5.321 5.321 4.537 0.784 RESID 120 (I): H 7.528 7.528 7.946 -0.418 RESID 121 (P): HA 4.621 4.621 4.506 0.115 RESID 122 (L): N 121.481 121.481 119.156 2.325 RESID 122 (L): HA 4.292 4.292 4.783 -0.491 RESID 122 (L): H 6.815 6.815 7.764 -0.949 RESID 123 (H): N 120.769 120.769 120.257 0.512 RESID 123 (H): HA 4.592 4.592 4.841 -0.249 RESID 123 (H): H 7.709 7.709 8.420 -0.711 RESID 124 (F): N 120.530 120.530 119.665 0.865 RESID 124 (F): HA 5.812 5.812 5.035 0.777 RESID 124 (F): H 8.306 8.306 7.720 0.586 RESID 125 (R): N 123.891 123.891 123.490 0.401 RESID 125 (R): HA 4.653 4.653 4.726 -0.073 RESID 125 (R): H 8.408 8.408 9.073 -0.665 RESID 126 (K): N 130.178 130.178 125.822 4.356 RESID 126 (K): HA 3.361 3.361 3.405 -0.044 RESID 126 (K): H 8.468 8.468 8.617 -0.149 RESID 127 (V): N 125.180 125.180 126.726 -1.546 RESID 127 (V): HA 4.508 4.508 4.293 0.215 RESID 127 (V): H 8.679 8.679 8.190 0.489 RESID 128 (V): N 117.584 117.584 117.362 0.222 RESID 128 (V): HA 4.286 4.286 4.523 -0.237 RESID 128 (V): H 8.469 8.469 8.325 0.144 RESID 129 (W): N 119.805 119.805 119.244 0.561 RESID 129 (W): HA 4.686 4.686 4.594 0.092 RESID 129 (W): H 7.447 7.447 7.554 -0.107 RESID 130 (G): N 109.844 109.844 113.777 -3.933 RESID 130 (G): H 8.072 8.072 7.643 0.429 RESID 131 (T): N 116.125 116.125 113.193 2.932 RESID 131 (T): HA 4.123 4.123 4.174 -0.051 RESID 131 (T): H 8.196 8.196 8.060 0.136 RESID 132 (A): N 129.613 129.613 130.604 -0.991 RESID 132 (A): HA 4.511 4.511 4.486 0.025 RESID 132 (A): H 7.919 7.919 8.225 -0.306 RESID 133 (D): N 123.004 123.004 120.757 2.247 RESID 133 (D): HA 4.442 4.442 4.671 -0.229 RESID 133 (D): H 8.248 8.248 8.370 -0.122 RESID 134 (I): N 125.478 125.478 122.077 3.401 RESID 134 (I): HA 4.093 4.093 4.207 -0.114 RESID 134 (I): H 8.804 8.804 7.699 1.105 RESID 135 (M): N 127.471 127.471 127.999 -0.528 RESID 135 (M): HA 5.194 5.194 5.197 -0.003 RESID 135 (M): H 7.437 7.437 8.886 -1.449 RESID 136 (I): N 125.040 125.040 124.616 0.424 RESID 136 (I): HA 5.577 5.577 4.383 1.194 RESID 136 (I): H 9.085 9.085 8.377 0.708 RESID 137 (G): N 112.059 112.059 112.463 -0.404 RESID 137 (G): H 8.568 8.568 7.870 0.698 RESID 138 (F): N 119.447 119.447 119.730 -0.283 RESID 138 (F): HA 5.454 5.454 5.374 0.080 RESID 138 (F): H 7.861 7.861 8.187 -0.326 RESID 139 (A): N 123.657 123.657 124.241 -0.584 RESID 139 (A): HA 4.735 4.735 4.533 0.202 RESID 139 (A): H 8.939 8.939 8.277 0.662 RESID 140 (R): N 118.688 118.688 119.674 -0.986 RESID 140 (R): HA 5.074 5.074 4.732 0.342 RESID 140 (R): H 8.563 8.563 8.458 0.105 RESID 141 (G): N 108.964 108.964 105.929 3.035 RESID 141 (G): H 9.018 9.018 8.585 0.433 RESID 143 (H): N 120.218 120.218 114.552 5.666 RESID 143 (H): H 8.998 8.998 8.108 0.890 RESID 145 (D): N 117.684 117.684 118.811 -1.127 RESID 145 (D): HA 4.700 4.700 4.466 0.234 RESID 145 (D): H 7.088 7.088 8.345 -1.258 RESID 146 (S): HA 4.140 4.140 4.271 -0.131 RESID 146 (S): H 8.220 8.220 7.223 0.997 RESID 147 (Y): N 120.867 120.867 125.613 -4.746 RESID 147 (Y): HA 4.788 4.788 4.216 0.572 RESID 147 (Y): H 7.459 7.459 8.785 -1.326 RESID 149 (F): N 120.630 120.630 122.026 -1.396 RESID 149 (F): H 8.018 8.018 8.684 -0.666 RESID 150 (D): N 115.626 115.626 117.349 -1.723 RESID 150 (D): HA 4.843 4.843 4.611 0.232 RESID 150 (D): H 7.543 7.543 7.976 -0.433 RESID 151 (G): N 110.700 110.700 109.036 1.664 RESID 151 (G): H 9.074 9.074 8.343 0.731 RESID 152 (P): HA 4.026 4.026 4.259 -0.233 RESID 153 (G): N 118.786 118.786 115.802 2.984 RESID 153 (G): H 11.385 11.385 8.066 3.319 RESID 154 (N): N 120.613 120.613 123.631 -3.018 RESID 154 (N): HA 4.198 4.198 4.431 -0.233 RESID 154 (N): H 9.225 9.225 8.529 0.696 RESID 155 (T): N 118.700 118.700 114.180 4.520 RESID 155 (T): HA 5.542 5.542 4.126 1.416 RESID 155 (T): H 9.519 9.519 8.514 1.005 RESID 156 (L): N 122.765 122.765 124.052 -1.287 RESID 156 (L): HA 4.942 4.942 4.558 0.384 RESID 156 (L): H 8.500 8.500 8.291 0.209 RESID 157 (A): N 115.545 115.545 116.790 -1.245 RESID 157 (A): HA 5.007 5.007 4.719 0.288 RESID 157 (A): H 7.545 7.545 7.456 0.089 RESID 158 (H): N 111.868 111.868 115.197 -3.329 RESID 158 (H): HA 4.617 4.617 5.156 -0.539 RESID 158 (H): H 8.774 8.774 8.998 -0.224 RESID 159 (A): N 118.565 118.565 120.769 -2.204 RESID 159 (A): HA 4.657 4.657 4.813 -0.156 RESID 159 (A): H 6.114 6.114 8.153 -2.039 RESID 160 (F): N 118.042 118.042 119.337 -1.295 RESID 160 (F): HA 4.481 4.481 4.816 -0.335 RESID 160 (F): H 7.897 7.897 7.933 -0.036 RESID 161 (A): N 123.548 123.548 125.506 -1.958 RESID 161 (A): HA 4.483 4.483 4.348 0.135 RESID 161 (A): H 8.089 8.089 8.570 -0.481 RESID 162 (P): HA 2.871 2.871 4.435 -1.564 RESID 163 (G): N 107.255 107.255 111.006 -3.751 RESID 163 (G): H 5.992 5.992 7.705 -1.713 RESID 165 (G): H 9.149 9.149 8.317 0.832 RESID 166 (L): HA 4.153 4.153 4.037 0.116 RESID 167 (G): N 103.338 103.338 103.219 0.119 RESID 167 (G): H 7.774 7.774 7.321 0.453 RESID 168 (G): N 121.031 121.031 108.590 12.441 RESID 168 (G): H 7.685 7.685 7.982 -0.297 RESID 169 (D): N 123.703 123.703 123.742 -0.039 RESID 169 (D): H 8.578 8.578 7.875 0.703 RESID 170 (A): N 119.569 119.569 124.107 -4.538 RESID 170 (A): HA 4.704 4.704 4.854 -0.150 RESID 170 (A): H 8.371 8.371 7.914 0.457 RESID 171 (H): N 120.286 120.286 119.268 1.018 RESID 171 (H): HA 5.730 5.730 4.689 1.041 RESID 171 (H): H 8.513 8.513 8.105 0.408 RESID 172 (F): N 120.919 120.919 123.899 -2.980 RESID 172 (F): H 8.457 8.457 8.172 0.285 RESID 173 (D): N 123.993 123.993 122.508 1.485 RESID 173 (D): HA 3.896 3.896 4.982 -1.086 RESID 173 (D): H 7.915 7.915 9.167 -1.252 RESID 174 (E): N 132.684 132.684 124.003 8.681 RESID 174 (E): H 9.461 9.461 9.005 0.456 RESID 175 (D): N 117.313 117.313 117.246 0.067 RESID 175 (D): HA 4.797 4.797 4.630 0.167 RESID 175 (D): H 8.756 8.756 7.906 0.850 RESID 176 (E): N 116.511 116.511 119.984 -3.473 RESID 176 (E): H 7.154 7.154 8.016 -0.862 RESID 177 (R): N 121.920 121.920 123.044 -1.124 RESID 177 (R): HA 4.625 4.625 4.404 0.221 RESID 177 (R): H 7.555 7.555 8.168 -0.613 RESID 178 (W): N 129.182 129.182 127.348 1.834 RESID 178 (W): HA 5.113 5.113 5.681 -0.568 RESID 178 (W): H 8.788 8.788 9.139 -0.351 RESID 179 (T): N 112.874 112.874 115.120 -2.246 RESID 179 (T): HA 5.015 5.015 4.720 0.295 RESID 179 (T): H 8.946 8.946 9.059 -0.113 RESID 180 (D): N 121.969 121.969 125.006 -3.037 RESID 180 (D): HA 4.422 4.422 4.767 -0.345 RESID 180 (D): H 8.478 8.478 8.662 -0.184 RESID 181 (G): N 110.059 110.059 107.518 2.541 RESID 181 (G): H 8.572 8.572 8.319 0.253 RESID 182 (S): N 115.564 115.564 116.890 -1.326 RESID 182 (S): HA 4.599 4.599 4.530 0.069 RESID 182 (S): H 8.173 8.173 7.904 0.269 RESID 183 (S): N 117.066 117.066 114.724 2.342 RESID 183 (S): H 7.819 7.819 8.413 -0.594 RESID 184 (L): N 121.954 121.954 123.031 -1.077 RESID 184 (L): HA 4.362 4.362 4.172 0.190 RESID 184 (L): H 8.104 8.104 7.404 0.700 RESID 185 (G): N 108.989 108.989 104.358 4.631 RESID 185 (G): H 7.954 7.954 7.252 0.702 RESID 186 (I): N 123.084 123.084 119.429 3.655 RESID 186 (I): HA 3.779 3.779 3.608 0.171 RESID 186 (I): H 8.878 8.878 8.143 0.735 RESID 187 (N): N 126.999 126.999 123.691 3.308 RESID 187 (N): HA 4.396 4.396 4.657 -0.261 RESID 187 (N): H 8.575 8.575 7.164 1.411 RESID 188 (F): N 129.819 129.819 128.317 1.502 RESID 188 (F): HA 4.591 4.591 4.196 0.395 RESID 188 (F): H 9.365 9.365 9.115 0.250 RESID 189 (L): N 119.292 119.292 120.306 -1.014 RESID 189 (L): HA 3.833 3.833 3.757 0.076 RESID 189 (L): H 8.551 8.551 7.911 0.640 RESID 191 (A): N 120.347 120.347 119.713 0.634 RESID 191 (A): HA 4.297 4.297 4.333 -0.036 RESID 191 (A): H 7.973 7.973 7.777 0.196 RESID 192 (A): N 121.365 121.365 121.760 -0.395 RESID 192 (A): HA 4.017 4.017 4.067 -0.050 RESID 192 (A): H 9.258 9.258 8.196 1.062 RESID 193 (T): N 117.027 117.027 113.198 3.829 RESID 193 (T): HA 3.825 3.825 3.675 0.150 RESID 193 (T): H 8.209 8.209 8.233 -0.024 RESID 194 (H): N 120.231 120.231 122.268 -2.037 RESID 194 (H): HA 4.233 4.233 4.374 -0.141 RESID 194 (H): H 7.805 7.805 8.559 -0.754 RESID 195 (A): N 121.346 121.346 118.843 2.503 RESID 195 (A): HA 4.180 4.180 4.318 -0.138 RESID 195 (A): H 8.693 8.693 7.751 0.942 RESID 196 (L): N 114.951 114.951 116.602 -1.651 RESID 196 (L): HA 4.158 4.158 4.183 -0.025 RESID 196 (L): H 8.714 8.714 7.715 0.999 RESID 197 (G): N 107.954 107.954 107.598 0.356 RESID 197 (G): H 7.540 7.540 8.072 -0.532 RESID 198 (H): N 121.996 121.996 118.723 3.273 RESID 198 (H): HA 4.809 4.809 4.556 0.253 RESID 198 (H): H 7.205 7.205 7.073 0.132 RESID 199 (S): N 118.570 118.570 115.329 3.241 RESID 199 (S): HA 4.448 4.448 4.287 0.161 RESID 199 (S): H 7.886 7.886 8.346 -0.460 RESID 200 (L): N 114.779 114.779 117.834 -3.055 RESID 200 (L): H 7.106 7.106 7.755 -0.649 RESID 201 (G): N 108.350 108.350 104.167 4.183 RESID 201 (G): H 8.213 8.213 7.811 0.402 RESID 202 (M): N 119.623 119.623 120.978 -1.355 RESID 202 (M): HA 4.484 4.484 4.069 0.415 RESID 202 (M): H 8.189 8.189 8.298 -0.109 RESID 203 (G): N 109.770 109.770 106.650 3.120 RESID 203 (G): H 8.413 8.413 8.130 0.283 RESID 204 (H): N 115.793 115.793 116.361 -0.568 RESID 204 (H): HA 5.374 5.374 4.923 0.451 RESID 204 (H): H 8.383 8.383 8.402 -0.019 RESID 205 (S): N 115.497 115.497 114.858 0.639 RESID 205 (S): HA 4.721 4.721 4.800 -0.079 RESID 205 (S): H 7.223 7.223 8.196 -0.973 RESID 206 (S): N 119.268 119.268 114.325 4.943 RESID 206 (S): HA 3.721 3.721 4.317 -0.596 RESID 206 (S): H 8.290 8.290 8.459 -0.169 RESID 207 (D): N 126.656 126.656 122.869 3.787 RESID 207 (D): H 8.541 8.541 8.078 0.463 RESID 209 (N): N 115.911 115.911 115.762 0.149 RESID 209 (N): HA 4.616 4.616 4.901 -0.285 RESID 209 (N): H 8.374 8.374 8.457 -0.083 RESID 210 (A): N 124.929 124.929 122.459 2.470 RESID 210 (A): HA 4.154 4.154 4.507 -0.353 RESID 210 (A): H 8.182 8.182 7.448 0.734 RESID 211 (V): N 130.383 130.383 123.369 7.014 RESID 211 (V): HA 4.250 4.250 3.912 0.338 RESID 211 (V): H 11.554 11.554 9.298 2.256 RESID 212 (M): N 113.319 113.319 116.145 -2.826 RESID 212 (M): H 7.741 7.741 8.894 -1.153 RESID 213 (Y): N 130.006 130.006 122.415 7.591 RESID 213 (Y): H 7.899 7.899 7.347 0.552 RESID 215 (T): N 104.747 104.747 108.718 -3.971 RESID 215 (T): HA 4.404 4.404 4.573 -0.169 RESID 215 (T): H 6.402 6.402 7.499 -1.097 RESID 216 (Y): N 124.699 124.699 123.542 1.157 RESID 216 (Y): H 8.341 8.341 8.618 -0.277 RESID 217 (G): N 116.288 116.288 112.478 3.810 RESID 217 (G): H 7.685 7.685 7.570 0.115 RESID 218 (N): N 119.920 119.920 116.222 3.698 RESID 218 (N): HA 4.620 4.620 4.293 0.327 RESID 218 (N): H 8.221 8.221 8.443 -0.222 RESID 219 (G): N 109.601 109.601 108.805 0.796 RESID 219 (G): H 8.072 8.072 7.381 0.691 RESID 220 (D): N 123.006 123.006 122.246 0.760 RESID 220 (D): H 8.280 8.280 8.466 -0.186 RESID 222 (Q): N 116.642 116.642 121.611 -4.969 RESID 222 (Q): H 8.215 8.215 8.662 -0.447 RESID 223 (N): N 118.361 118.361 115.517 2.844 RESID 223 (N): H 7.970 7.970 8.282 -0.312 RESID 225 (K): N 122.215 122.215 124.898 -2.683 RESID 225 (K): HA 4.416 4.416 4.402 0.014 RESID 225 (K): H 7.656 7.656 7.293 0.363 RESID 226 (L): N 119.165 119.165 122.036 -2.871 RESID 226 (L): HA 4.088 4.088 4.506 -0.418 RESID 226 (L): H 7.984 7.984 8.217 -0.233 RESID 227 (S): N 120.520 120.520 119.352 1.168 RESID 227 (S): HA 4.676 4.676 4.538 0.138 RESID 227 (S): H 9.646 9.646 9.441 0.205 RESID 228 (Q): HA 4.674 4.674 4.136 0.538 RESID 229 (D): HA 4.374 4.374 4.672 -0.298 RESID 229 (D): H 8.113 8.113 8.299 -0.186 RESID 230 (D): N 119.878 119.878 122.245 -2.367 RESID 230 (D): HA 4.338 4.338 4.529 -0.191 RESID 230 (D): H 7.397 7.397 8.014 -0.617 RESID 231 (I): N 120.389 120.389 119.547 0.842 RESID 231 (I): HA 3.655 3.655 3.600 0.055 RESID 231 (I): H 8.100 8.100 8.013 0.087 RESID 232 (K): N 119.084 119.084 118.874 0.210 RESID 232 (K): HA 4.095 4.095 4.018 0.077 RESID 232 (K): H 8.581 8.581 7.427 1.154 RESID 233 (G): N 106.424 106.424 106.127 0.297 RESID 233 (G): H 8.061 8.061 7.845 0.216 RESID 234 (I): N 125.166 125.166 123.283 1.883 RESID 234 (I): H 8.517 8.517 7.213 1.304 RESID 235 (Q): N 122.969 122.969 117.376 5.593 RESID 235 (Q): HA 4.381 4.381 3.318 1.063 RESID 235 (Q): H 8.291 8.291 8.201 0.090 RESID 236 (K): N 123.770 123.770 119.098 4.672 RESID 236 (K): H 8.035 8.035 7.415 0.620 RESID 237 (L): N 116.854 116.854 120.312 -3.458 RESID 237 (L): HA 3.959 3.959 4.044 -0.085 RESID 237 (L): H 6.886 6.886 7.470 -0.584 RESID 238 (Y): N 112.132 112.132 113.042 -0.910 RESID 238 (Y): HA 4.626 4.626 4.844 -0.218 RESID 238 (Y): H 7.459 7.459 6.868 0.591 RESID 239 (G): N 110.898 110.898 108.964 1.934 RESID 239 (G): H 8.442 8.442 7.444 0.998 RESID 240 (K): N 114.400 114.400 121.314 -6.914 RESID 240 (K): HA 4.804 4.804 4.385 0.419 RESID 240 (K): H 7.865 7.865 8.487 -0.622 RESID 241 (R): N 123.851 123.851 123.506 0.345 RESID 241 (R): H 7.760 7.760 8.607 -0.847 RESID 242 (S): N 135.647 135.647 115.957 19.690 RESID 242 (S): H 9.158 9.158 8.695 0.463 N HA C CA CB H RESID 4 (A): 4.960 ----- ----- ----- ----- -0.288 RESID 5 (G): 2.868 ----- ----- ----- ----- 0.744 RESID 6 (G): 0.918 ----- ----- ----- ----- 0.562 RESID 7 (M): -0.966 ----- ----- ----- ----- 0.749 RESID 8 (S): -1.266 -0.074 ----- ----- ----- 0.095 RESID 9 (E): -5.097 0.009 ----- ----- ----- -0.072 RESID 10 (L): 1.503 ----- ----- ----- ----- 0.384 RESID 11 (Q): 0.520 0.023 ----- ----- ----- 0.017 RESID 12 (W): -0.212 ----- ----- ----- ----- 0.275 RESID 13 (E): 3.612 ----- ----- ----- ----- 0.117 RESID 14 (Q): 2.170 0.488 ----- ----- ----- 0.695 RESID 15 (A): 2.753 0.425 ----- ----- ----- 0.330 RESID 16 (Q): 2.206 -0.231 ----- ----- ----- 1.266 RESID 17 (D): -1.426 0.224 ----- ----- ----- 0.451 RESID 18 (Y): 4.968 ----- ----- ----- ----- 0.408 RESID 19 (L): -2.577 -0.010 ----- ----- ----- 1.254 RESID 20 (K): 6.276 -0.140 ----- ----- ----- 1.034 RESID 21 (R): 1.254 -0.421 ----- ----- ----- 0.152 RESID 22 (F): -5.544 ----- ----- ----- ----- 0.604 RESID 23 (Y): 1.443 ----- ----- ----- ----- -0.701 RESID 24 (L): 0.299 -0.571 ----- ----- ----- -0.674 RESID 25 (Y): -4.679 -0.140 ----- ----- ----- -0.686 RESID 26 (D): 2.504 -0.265 ----- ----- ----- 0.064 RESID 28 (E): 1.122 0.061 ----- ----- ----- 0.301 RESID 29 (T): -0.518 0.163 ----- ----- ----- -0.932 RESID 30 (K): 0.055 0.137 ----- ----- ----- 0.810 RESID 32 (A): 3.015 0.267 ----- ----- ----- -0.251 RESID 33 (N): 0.205 0.197 ----- ----- ----- -0.127 RESID 34 (S): 0.525 0.301 ----- ----- ----- 0.064 RESID 35 (L): 3.801 -0.503 ----- ----- ----- -0.150 RESID 36 (E): -0.742 -0.161 ----- ----- ----- -0.094 RESID 37 (A): 1.039 -0.176 ----- ----- ----- 0.103 RESID 38 (K): 0.066 0.127 ----- ----- ----- 0.764 RESID 39 (L): 2.823 -0.232 ----- ----- ----- -0.005 RESID 40 (K): -1.336 0.670 ----- ----- ----- 0.366 RESID 41 (E): 1.842 -0.105 ----- ----- ----- 0.006 RESID 42 (M): 4.876 -0.490 ----- ----- ----- 0.034 RESID 43 (Q): 1.031 -0.441 ----- ----- ----- 0.938 RESID 44 (K): -0.011 -0.212 ----- ----- ----- 0.436 RESID 45 (F): 2.323 -0.397 ----- ----- ----- 0.455 RESID 46 (F): -3.234 -0.007 ----- ----- ----- 0.615 RESID 47 (G): 3.911 ----- ----- ----- ----- -0.308 RESID 48 (L): -0.495 ----- ----- ----- ----- 0.942 RESID 49 (P): ----- -0.281 ----- ----- ----- ----- RESID 50 (I): 10.105 ----- ----- ----- ----- 0.768 RESID 51 (T): 2.407 ----- ----- ----- ----- -0.085 RESID 52 (G): -0.907 ----- ----- ----- ----- 0.080 RESID 53 (M): -4.684 -0.688 ----- ----- ----- 0.191 RESID 54 (L): -6.549 -0.821 ----- ----- ----- -0.390 RESID 55 (N): -5.249 -0.023 ----- ----- ----- -2.247 RESID 56 (S): 3.965 -0.005 ----- ----- ----- 0.218 RESID 57 (R): 1.774 -0.065 ----- ----- ----- -0.762 RESID 58 (V): 1.988 0.313 ----- ----- ----- -0.162 RESID 59 (I): 0.104 -0.342 ----- ----- ----- -0.194 RESID 60 (E): -1.596 ----- ----- ----- ----- 0.448 RESID 61 (I): 3.318 -0.490 ----- ----- ----- -0.174 RESID 62 (M): 5.117 -0.866 ----- ----- ----- 0.046 RESID 63 (Q): -0.143 -0.101 ----- ----- ----- -0.136 RESID 64 (K): 0.476 0.096 ----- ----- ----- -0.332 RESID 66 (R): -5.891 -0.209 ----- ----- ----- -0.044 RESID 67 (C): -0.063 -0.125 ----- ----- ----- -1.469 RESID 68 (G): -1.397 ----- ----- ----- ----- 0.782 RESID 69 (V): 10.042 -0.828 ----- ----- ----- 1.816 RESID 71 (D): -2.566 0.160 ----- ----- ----- -0.385 RESID 72 (V): -3.171 0.313 ----- ----- ----- -0.997 RESID 73 (A): -2.196 -0.273 ----- ----- ----- 1.444 RESID 74 (E): -2.108 -0.211 ----- ----- ----- 0.245 RESID 75 (Y): 1.318 -0.457 ----- ----- ----- 0.920 RESID 76 (S): 0.647 ----- ----- ----- ----- -1.021 RESID 77 (L): 0.733 -0.017 ----- ----- ----- -0.564 RESID 78 (F): -4.059 0.438 ----- ----- ----- 0.063 RESID 79 (P): ----- 0.186 ----- ----- ----- ----- RESID 80 (N): -1.600 -0.062 ----- ----- ----- -0.006 RESID 81 (S): ----- -0.266 ----- ----- ----- ----- RESID 83 (K): 0.748 -0.420 ----- ----- ----- 0.114 RESID 84 (W): -1.435 -0.808 ----- ----- ----- -0.696 RESID 85 (T): -6.393 0.266 ----- ----- ----- 1.027 RESID 86 (S): 1.372 0.374 ----- ----- ----- 0.680 RESID 87 (K): -2.457 -0.037 ----- ----- ----- -0.351 RESID 88 (V): 6.527 0.198 ----- ----- ----- -0.081 RESID 89 (V): 5.734 -0.343 ----- ----- ----- -0.333 RESID 90 (T): -1.507 0.023 ----- ----- ----- 0.577 RESID 91 (Y): -0.710 0.282 ----- ----- ----- -0.283 RESID 92 (R): -3.820 -0.237 ----- ----- ----- -0.269 RESID 93 (I): -0.445 0.132 ----- ----- ----- -0.339 RESID 94 (V): 3.403 -0.201 ----- ----- ----- 0.929 RESID 95 (S): -0.845 -0.005 ----- ----- ----- -0.119 RESID 96 (Y): -2.612 ----- ----- ----- ----- -0.049 RESID 98 (R): 2.460 -0.005 ----- ----- ----- 0.168 RESID 99 (D): 1.911 -0.324 ----- ----- ----- 1.023 RESID 100 (L): -2.289 0.334 ----- ----- ----- -0.202 RESID 102 (H): ----- 0.085 ----- ----- ----- ----- RESID 103 (I): 0.697 0.342 ----- ----- ----- 0.255 RESID 104 (T): 2.507 -0.009 ----- ----- ----- -0.823 RESID 105 (V): 4.062 -0.088 ----- ----- ----- -0.160 RESID 106 (D): -1.381 ----- ----- ----- ----- 0.579 RESID 107 (R): 1.875 0.070 ----- ----- ----- 0.441 RESID 108 (L): 1.794 0.233 ----- ----- ----- 0.405 RESID 109 (V): 0.565 -0.234 ----- ----- ----- 0.433 RESID 110 (S): -2.473 0.295 ----- ----- ----- -0.658 RESID 111 (K): 1.025 -0.038 ----- ----- ----- 0.192 RESID 112 (A): 1.416 0.281 ----- ----- ----- 0.800 RESID 113 (L): -1.865 0.138 ----- ----- ----- 0.125 RESID 114 (N): 1.548 -0.059 ----- ----- ----- 0.214 RESID 115 (M): 1.928 -0.174 ----- ----- ----- 0.362 RESID 116 (W): -0.983 -0.053 ----- ----- ----- -1.130 RESID 117 (G): -1.783 ----- ----- ----- ----- 1.206 RESID 118 (K): -0.915 -0.066 ----- ----- ----- 0.386 RESID 119 (E): -3.459 0.412 ----- ----- ----- 0.033 RESID 120 (I): -10.032 0.784 ----- ----- ----- -0.418 RESID 121 (P): ----- 0.115 ----- ----- ----- ----- RESID 122 (L): 2.325 -0.491 ----- ----- ----- -0.949 RESID 123 (H): 0.512 -0.249 ----- ----- ----- -0.711 RESID 124 (F): 0.865 0.777 ----- ----- ----- 0.586 RESID 125 (R): 0.401 -0.073 ----- ----- ----- -0.665 RESID 126 (K): 4.356 -0.044 ----- ----- ----- -0.149 RESID 127 (V): -1.546 0.215 ----- ----- ----- 0.489 RESID 128 (V): 0.222 -0.237 ----- ----- ----- 0.144 RESID 129 (W): 0.561 0.092 ----- ----- ----- -0.107 RESID 130 (G): -3.933 ----- ----- ----- ----- 0.429 RESID 131 (T): 2.932 -0.051 ----- ----- ----- 0.136 RESID 132 (A): -0.991 0.025 ----- ----- ----- -0.306 RESID 133 (D): 2.247 -0.229 ----- ----- ----- -0.122 RESID 134 (I): 3.401 -0.114 ----- ----- ----- 1.105 RESID 135 (M): -0.528 -0.003 ----- ----- ----- -1.449 RESID 136 (I): 0.424 1.194 ----- ----- ----- 0.708 RESID 137 (G): -0.404 ----- ----- ----- ----- 0.698 RESID 138 (F): -0.283 0.080 ----- ----- ----- -0.326 RESID 139 (A): -0.584 0.202 ----- ----- ----- 0.662 RESID 140 (R): -0.986 0.342 ----- ----- ----- 0.105 RESID 141 (G): 3.035 ----- ----- ----- ----- 0.433 RESID 143 (H): 5.666 ----- ----- ----- ----- 0.890 RESID 145 (D): -1.127 0.234 ----- ----- ----- -1.258 RESID 146 (S): ----- -0.131 ----- ----- ----- 0.997 RESID 147 (Y): -4.746 0.572 ----- ----- ----- -1.326 RESID 149 (F): -1.396 ----- ----- ----- ----- -0.666 RESID 150 (D): -1.723 0.232 ----- ----- ----- -0.433 RESID 151 (G): 1.664 ----- ----- ----- ----- 0.731 RESID 152 (P): ----- -0.233 ----- ----- ----- ----- RESID 153 (G): 2.984 ----- ----- ----- ----- 3.319 RESID 154 (N): -3.018 -0.233 ----- ----- ----- 0.696 RESID 155 (T): 4.520 1.416 ----- ----- ----- 1.005 RESID 156 (L): -1.287 0.384 ----- ----- ----- 0.209 RESID 157 (A): -1.245 0.288 ----- ----- ----- 0.089 RESID 158 (H): -3.329 -0.539 ----- ----- ----- -0.224 RESID 159 (A): -2.204 -0.156 ----- ----- ----- -2.039 RESID 160 (F): -1.295 -0.335 ----- ----- ----- -0.036 RESID 161 (A): -1.958 0.135 ----- ----- ----- -0.481 RESID 162 (P): ----- -1.564 ----- ----- ----- ----- RESID 163 (G): -3.751 ----- ----- ----- ----- -1.713 RESID 165 (G): ----- ----- ----- ----- ----- 0.832 RESID 166 (L): ----- 0.116 ----- ----- ----- ----- RESID 167 (G): 0.119 ----- ----- ----- ----- 0.453 RESID 168 (G): 12.441 ----- ----- ----- ----- -0.297 RESID 169 (D): -0.039 ----- ----- ----- ----- 0.703 RESID 170 (A): -4.538 -0.150 ----- ----- ----- 0.457 RESID 171 (H): 1.018 1.041 ----- ----- ----- 0.408 RESID 172 (F): -2.980 ----- ----- ----- ----- 0.285 RESID 173 (D): 1.485 -1.086 ----- ----- ----- -1.252 RESID 174 (E): 8.681 ----- ----- ----- ----- 0.456 RESID 175 (D): 0.067 0.167 ----- ----- ----- 0.850 RESID 176 (E): -3.473 ----- ----- ----- ----- -0.862 RESID 177 (R): -1.124 0.221 ----- ----- ----- -0.613 RESID 178 (W): 1.834 -0.568 ----- ----- ----- -0.351 RESID 179 (T): -2.246 0.295 ----- ----- ----- -0.113 RESID 180 (D): -3.037 -0.345 ----- ----- ----- -0.184 RESID 181 (G): 2.541 ----- ----- ----- ----- 0.253 RESID 182 (S): -1.326 0.069 ----- ----- ----- 0.269 RESID 183 (S): 2.342 ----- ----- ----- ----- -0.594 RESID 184 (L): -1.077 0.190 ----- ----- ----- 0.700 RESID 185 (G): 4.631 ----- ----- ----- ----- 0.702 RESID 186 (I): 3.655 0.171 ----- ----- ----- 0.735 RESID 187 (N): 3.308 -0.261 ----- ----- ----- 1.411 RESID 188 (F): 1.502 0.395 ----- ----- ----- 0.250 RESID 189 (L): -1.014 0.076 ----- ----- ----- 0.640 RESID 191 (A): 0.634 -0.036 ----- ----- ----- 0.196 RESID 192 (A): -0.395 -0.050 ----- ----- ----- 1.062 RESID 193 (T): 3.829 0.150 ----- ----- ----- -0.024 RESID 194 (H): -2.037 -0.141 ----- ----- ----- -0.754 RESID 195 (A): 2.503 -0.138 ----- ----- ----- 0.942 RESID 196 (L): -1.651 -0.025 ----- ----- ----- 0.999 RESID 197 (G): 0.356 ----- ----- ----- ----- -0.532 RESID 198 (H): 3.273 0.253 ----- ----- ----- 0.132 RESID 199 (S): 3.241 0.161 ----- ----- ----- -0.460 RESID 200 (L): -3.055 ----- ----- ----- ----- -0.649 RESID 201 (G): 4.183 ----- ----- ----- ----- 0.402 RESID 202 (M): -1.355 0.415 ----- ----- ----- -0.109 RESID 203 (G): 3.120 ----- ----- ----- ----- 0.283 RESID 204 (H): -0.568 0.451 ----- ----- ----- -0.019 RESID 205 (S): 0.639 -0.079 ----- ----- ----- -0.973 RESID 206 (S): 4.943 -0.596 ----- ----- ----- -0.169 RESID 207 (D): 3.787 ----- ----- ----- ----- 0.463 RESID 209 (N): 0.149 -0.285 ----- ----- ----- -0.083 RESID 210 (A): 2.470 -0.353 ----- ----- ----- 0.734 RESID 211 (V): 7.014 0.338 ----- ----- ----- 2.256 RESID 212 (M): -2.826 ----- ----- ----- ----- -1.153 RESID 213 (Y): 7.591 ----- ----- ----- ----- 0.552 RESID 215 (T): -3.971 -0.169 ----- ----- ----- -1.097 RESID 216 (Y): 1.157 ----- ----- ----- ----- -0.277 RESID 217 (G): 3.810 ----- ----- ----- ----- 0.115 RESID 218 (N): 3.698 0.327 ----- ----- ----- -0.222 RESID 219 (G): 0.796 ----- ----- ----- ----- 0.691 RESID 220 (D): 0.760 ----- ----- ----- ----- -0.186 RESID 222 (Q): -4.969 ----- ----- ----- ----- -0.447 RESID 223 (N): 2.844 ----- ----- ----- ----- -0.312 RESID 225 (K): -2.683 0.014 ----- ----- ----- 0.363 RESID 226 (L): -2.871 -0.418 ----- ----- ----- -0.233 RESID 227 (S): 1.168 0.138 ----- ----- ----- 0.205 RESID 228 (Q): ----- 0.538 ----- ----- ----- ----- RESID 229 (D): ----- -0.298 ----- ----- ----- -0.186 RESID 230 (D): -2.367 -0.191 ----- ----- ----- -0.617 RESID 231 (I): 0.842 0.055 ----- ----- ----- 0.087 RESID 232 (K): 0.210 0.077 ----- ----- ----- 1.154 RESID 233 (G): 0.297 ----- ----- ----- ----- 0.216 RESID 234 (I): 1.883 ----- ----- ----- ----- 1.304 RESID 235 (Q): 5.593 1.063 ----- ----- ----- 0.090 RESID 236 (K): 4.672 ----- ----- ----- ----- 0.620 RESID 237 (L): -3.458 -0.085 ----- ----- ----- -0.584 RESID 238 (Y): -0.910 -0.218 ----- ----- ----- 0.591 RESID 239 (G): 1.934 ----- ----- ----- ----- 0.998 RESID 240 (K): -6.914 0.419 ----- ----- ----- -0.622 RESID 241 (R): 0.345 ----- ----- ----- ----- -0.847 RESID 242 (S): 19.690 ----- ----- ----- ----- 0.463 DATA CS_STAT_INFO N RMS: 3.487 ppm Count: 212 Average Difference: -0.504 +/- 3.459 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 205 Average Difference: 0.009 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.717 ppm Count: 215 Average Difference: -0.103 +/- 0.711 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 121.966 -0.276 RESID 3 (E): H 8.332 8.332 8.091 0.241 RESID 4 (A): N 124.526 124.526 120.136 4.390 RESID 4 (A): H 8.111 8.111 8.064 0.047 RESID 5 (G): N 108.229 108.229 106.416 1.813 RESID 5 (G): H 8.286 8.286 8.398 -0.112 RESID 6 (G): N 108.867 108.867 108.608 0.259 RESID 6 (G): H 8.239 8.239 7.714 0.525 RESID 7 (M): N 119.984 119.984 122.406 -2.422 RESID 7 (M): H 8.044 8.044 7.714 0.330 RESID 8 (S): N 118.771 118.771 123.035 -4.264 RESID 8 (S): HA 4.239 4.239 4.568 -0.329 RESID 8 (S): H 8.738 8.738 8.671 0.067 RESID 9 (E): N 122.551 122.551 120.793 1.758 RESID 9 (E): HA 4.252 4.252 4.200 0.052 RESID 9 (E): H 8.919 8.919 9.045 -0.126 RESID 10 (L): N 120.638 120.638 121.118 -0.480 RESID 10 (L): H 8.017 8.017 7.830 0.187 RESID 11 (Q): N 119.889 119.889 118.147 1.742 RESID 11 (Q): HA 4.134 4.134 4.011 0.123 RESID 11 (Q): H 7.807 7.807 7.772 0.035 RESID 12 (W): N 120.951 120.951 122.018 -1.067 RESID 12 (W): H 8.202 8.202 7.808 0.395 RESID 13 (E): N 121.870 121.870 118.998 2.872 RESID 13 (E): H 8.436 8.436 7.873 0.563 RESID 14 (Q): N 120.646 120.646 118.601 2.045 RESID 14 (Q): HA 4.169 4.169 3.652 0.517 RESID 14 (Q): H 8.159 8.159 8.491 -0.332 RESID 15 (A): N 123.216 123.216 122.375 0.841 RESID 15 (A): HA 4.338 4.338 3.849 0.489 RESID 15 (A): H 8.355 8.355 7.546 0.809 RESID 16 (Q): N 117.766 117.766 118.186 -0.420 RESID 16 (Q): HA 3.705 3.705 3.737 -0.032 RESID 16 (Q): H 8.440 8.440 7.733 0.707 RESID 17 (D): N 120.090 120.090 119.027 1.063 RESID 17 (D): HA 4.463 4.463 4.352 0.111 RESID 17 (D): H 7.899 7.899 7.407 0.492 RESID 18 (Y): N 122.296 122.296 118.837 3.459 RESID 18 (Y): H 8.264 8.264 8.253 0.011 RESID 19 (L): N 117.675 117.675 120.032 -2.357 RESID 19 (L): HA 4.125 4.125 4.163 -0.038 RESID 19 (L): H 8.687 8.687 8.553 0.134 RESID 20 (K): N 124.620 124.620 117.307 7.313 RESID 20 (K): HA 4.143 4.143 4.376 -0.233 RESID 20 (K): H 8.790 8.790 7.445 1.345 RESID 21 (R): N 117.608 117.608 117.240 0.368 RESID 21 (R): HA 3.697 3.697 4.075 -0.378 RESID 21 (R): H 7.835 7.835 7.569 0.266 RESID 22 (F): N 112.136 112.136 119.183 -7.047 RESID 22 (F): H 8.003 8.003 7.414 0.589 RESID 23 (Y): N 116.244 116.244 115.333 0.911 RESID 23 (Y): H 7.678 7.678 8.415 -0.737 RESID 24 (L): N 115.582 115.582 117.577 -1.995 RESID 24 (L): HA 4.135 4.135 4.066 0.069 RESID 24 (L): H 7.238 7.238 7.520 -0.282 RESID 25 (Y): N 119.996 119.996 122.855 -2.859 RESID 25 (Y): HA 4.405 4.405 4.581 -0.176 RESID 25 (Y): H 7.826 7.826 8.507 -0.681 RESID 26 (D): N 129.292 129.292 126.440 2.852 RESID 26 (D): HA 4.461 4.461 4.630 -0.169 RESID 26 (D): H 8.121 8.121 8.614 -0.493 RESID 28 (E): N 122.115 122.115 121.237 0.878 RESID 28 (E): HA 4.281 4.281 4.379 -0.098 RESID 28 (E): H 8.262 8.262 8.005 0.257 RESID 29 (T): N 114.171 114.171 114.751 -0.580 RESID 29 (T): HA 4.222 4.222 4.406 -0.184 RESID 29 (T): H 7.496 7.496 7.591 -0.095 RESID 30 (K): N 123.019 123.019 123.502 -0.483 RESID 30 (K): HA 4.218 4.218 4.259 -0.041 RESID 30 (K): H 8.154 8.154 7.444 0.710 RESID 32 (A): N 126.481 126.481 129.225 -2.744 RESID 32 (A): HA 4.250 4.250 4.112 0.139 RESID 32 (A): H 8.424 8.424 8.916 -0.492 RESID 33 (N): N 116.834 116.834 115.371 1.463 RESID 33 (N): HA 4.698 4.698 4.681 0.017 RESID 33 (N): H 8.312 8.312 8.304 0.008 RESID 34 (S): N 116.960 116.960 117.516 -0.556 RESID 34 (S): HA 4.522 4.522 4.417 0.105 RESID 34 (S): H 8.112 8.112 7.589 0.523 RESID 35 (L): N 125.335 125.335 123.375 1.960 RESID 35 (L): HA 3.551 3.551 3.816 -0.265 RESID 35 (L): H 8.324 8.324 8.806 -0.482 RESID 36 (E): N 119.302 119.302 119.659 -0.357 RESID 36 (E): HA 3.943 3.943 4.056 -0.113 RESID 36 (E): H 8.239 8.239 8.169 0.070 RESID 37 (A): N 120.683 120.683 120.067 0.616 RESID 37 (A): HA 4.047 4.047 4.198 -0.151 RESID 37 (A): H 7.898 7.898 7.737 0.161 RESID 38 (K): N 119.470 119.470 119.854 -0.384 RESID 38 (K): HA 4.333 4.333 4.039 0.294 RESID 38 (K): H 8.217 8.217 7.804 0.413 RESID 39 (L): N 122.664 122.664 119.223 3.441 RESID 39 (L): HA 3.914 3.914 4.064 -0.150 RESID 39 (L): H 8.658 8.658 8.029 0.629 RESID 40 (K): N 118.301 118.301 118.129 0.172 RESID 40 (K): HA 4.673 4.673 4.135 0.538 RESID 40 (K): H 8.221 8.221 8.403 -0.182 RESID 41 (E): N 121.462 121.462 121.144 0.318 RESID 41 (E): HA 4.068 4.068 4.202 -0.134 RESID 41 (E): H 7.736 7.736 7.818 -0.082 RESID 42 (M): N 123.761 123.761 119.971 3.790 RESID 42 (M): HA 4.046 4.046 4.176 -0.130 RESID 42 (M): H 7.672 7.672 8.644 -0.972 RESID 43 (Q): N 120.035 120.035 117.075 2.960 RESID 43 (Q): HA 3.796 3.796 4.193 -0.397 RESID 43 (Q): H 8.904 8.904 8.018 0.886 RESID 44 (K): N 119.131 119.131 121.919 -2.788 RESID 44 (K): HA 4.052 4.052 4.093 -0.041 RESID 44 (K): H 8.511 8.511 7.648 0.863 RESID 45 (F): N 123.544 123.544 119.026 4.518 RESID 45 (F): HA 3.850 3.850 4.062 -0.212 RESID 45 (F): H 8.438 8.438 8.277 0.161 RESID 46 (F): N 112.789 112.789 114.885 -2.096 RESID 46 (F): HA 4.582 4.582 5.030 -0.448 RESID 46 (F): H 8.273 8.273 7.475 0.798 RESID 47 (G): N 110.408 110.408 107.347 3.061 RESID 47 (G): H 7.922 7.922 7.757 0.165 RESID 48 (L): N 121.853 121.853 122.713 -0.860 RESID 48 (L): H 8.747 8.747 8.361 0.386 RESID 49 (P): HA 4.201 4.201 4.329 -0.128 RESID 50 (I): N 127.000 127.000 121.323 5.677 RESID 50 (I): H 8.529 8.529 7.512 1.017 RESID 51 (T): N 116.519 116.519 119.259 -2.740 RESID 51 (T): H 7.980 7.980 8.469 -0.489 RESID 52 (G): N 112.725 112.725 114.262 -1.537 RESID 52 (G): H 9.483 9.483 9.259 0.224 RESID 53 (M): N 116.735 116.735 121.861 -5.126 RESID 53 (M): HA 4.044 4.044 4.367 -0.323 RESID 53 (M): H 7.969 7.969 7.795 0.174 RESID 54 (L): N 122.602 122.602 125.253 -2.651 RESID 54 (L): HA 3.706 3.706 4.587 -0.881 RESID 54 (L): H 7.926 7.926 8.355 -0.429 RESID 55 (N): N 115.755 115.755 118.069 -2.314 RESID 55 (N): HA 4.740 4.740 4.852 -0.112 RESID 55 (N): H 6.555 6.555 8.393 -1.838 RESID 56 (S): N 121.450 121.450 115.070 6.380 RESID 56 (S): HA 4.662 4.662 4.566 0.096 RESID 56 (S): H 8.205 8.205 7.883 0.322 RESID 57 (R): N 123.219 123.219 123.760 -0.541 RESID 57 (R): HA 4.206 4.206 3.976 0.230 RESID 57 (R): H 7.883 7.883 8.690 -0.807 RESID 58 (V): N 118.843 118.843 117.322 1.521 RESID 58 (V): HA 3.300 3.300 3.436 -0.136 RESID 58 (V): H 7.594 7.594 8.175 -0.581 RESID 59 (I): N 119.212 119.212 116.764 2.448 RESID 59 (I): HA 3.469 3.469 4.052 -0.583 RESID 59 (I): H 7.326 7.326 7.837 -0.511 RESID 60 (E): N 119.544 119.544 120.591 -1.047 RESID 60 (E): H 7.880 7.880 8.115 -0.235 RESID 61 (I): N 118.812 118.812 114.649 4.163 RESID 61 (I): HA 3.442 3.442 3.633 -0.191 RESID 61 (I): H 7.217 7.217 7.252 -0.035 RESID 62 (M): N 120.202 120.202 115.645 4.557 RESID 62 (M): HA 3.419 3.419 3.973 -0.554 RESID 62 (M): H 7.820 7.820 7.251 0.569 RESID 63 (Q): N 116.274 116.274 115.613 0.661 RESID 63 (Q): HA 4.241 4.241 4.235 0.006 RESID 63 (Q): H 7.442 7.442 7.257 0.185 RESID 64 (K): N 121.450 121.450 121.187 0.263 RESID 64 (K): HA 4.499 4.499 4.388 0.111 RESID 64 (K): H 7.474 7.474 8.102 -0.628 RESID 66 (R): N 113.173 113.173 121.447 -8.274 RESID 66 (R): HA 4.439 4.439 4.483 -0.044 RESID 66 (R): H 8.151 8.151 7.926 0.225 RESID 67 (C): N 121.794 121.794 124.542 -2.748 RESID 67 (C): HA 4.420 4.420 4.640 -0.220 RESID 67 (C): H 7.709 7.709 9.311 -1.602 RESID 68 (G): N 116.255 116.255 118.655 -2.400 RESID 68 (G): H 9.707 9.707 9.357 0.350 RESID 69 (V): N 126.541 126.541 119.532 7.009 RESID 69 (V): HA 3.807 3.807 4.606 -0.799 RESID 69 (V): H 9.118 9.118 7.500 1.618 RESID 71 (D): N 119.114 119.114 121.241 -2.127 RESID 71 (D): HA 4.483 4.483 4.453 0.030 RESID 71 (D): H 8.067 8.067 8.636 -0.569 RESID 72 (V): N 112.988 112.988 116.750 -3.762 RESID 72 (V): HA 4.281 4.281 4.136 0.145 RESID 72 (V): H 6.438 6.438 7.664 -1.226 RESID 73 (A): N 125.902 125.902 129.400 -3.498 RESID 73 (A): HA 4.267 4.267 4.355 -0.088 RESID 73 (A): H 8.171 8.171 6.419 1.752 RESID 74 (E): N 120.835 120.835 126.076 -5.241 RESID 74 (E): HA 4.083 4.083 4.129 -0.046 RESID 74 (E): H 8.385 8.385 8.375 0.010 RESID 75 (Y): N 121.820 121.820 123.528 -1.708 RESID 75 (Y): HA 4.394 4.394 4.836 -0.442 RESID 75 (Y): H 8.102 8.102 7.507 0.595 RESID 76 (S): N 117.881 117.881 117.456 0.425 RESID 76 (S): H 7.718 7.718 8.727 -1.009 RESID 77 (L): N 123.835 123.835 118.088 5.747 RESID 77 (L): HA 4.092 4.092 4.016 0.076 RESID 77 (L): H 8.033 8.033 8.795 -0.762 RESID 78 (F): N 118.893 118.893 122.576 -3.683 RESID 78 (F): HA 4.845 4.845 4.219 0.626 RESID 78 (F): H 7.822 7.822 7.671 0.151 RESID 79 (P): HA 4.331 4.331 4.358 -0.027 RESID 80 (N): N 118.184 118.184 120.352 -2.168 RESID 80 (N): HA 4.680 4.680 4.693 -0.013 RESID 80 (N): H 8.106 8.106 8.462 -0.356 RESID 81 (S): HA 4.636 4.636 4.824 -0.188 RESID 83 (K): N 114.696 114.696 114.510 0.186 RESID 83 (K): HA 4.223 4.223 4.718 -0.495 RESID 83 (K): H 7.361 7.361 7.495 -0.134 RESID 84 (W): N 122.459 122.459 122.997 -0.538 RESID 84 (W): HA 4.003 4.003 4.597 -0.594 RESID 84 (W): H 8.020 8.020 8.657 -0.637 RESID 85 (T): N 113.482 113.482 118.418 -4.936 RESID 85 (T): HA 4.586 4.586 4.456 0.130 RESID 85 (T): H 8.833 8.833 8.080 0.753 RESID 86 (S): N 117.316 117.316 117.311 0.005 RESID 86 (S): HA 4.665 4.665 4.327 0.338 RESID 86 (S): H 7.724 7.724 7.389 0.335 RESID 87 (K): N 120.411 120.411 124.600 -4.189 RESID 87 (K): HA 4.139 4.139 4.390 -0.251 RESID 87 (K): H 8.312 8.312 8.561 -0.249 RESID 88 (V): N 117.674 117.674 114.086 3.588 RESID 88 (V): HA 4.651 4.651 4.591 0.060 RESID 88 (V): H 7.425 7.425 7.435 -0.010 RESID 89 (V): N 131.493 131.493 124.489 7.004 RESID 89 (V): HA 4.141 4.141 4.759 -0.618 RESID 89 (V): H 8.574 8.574 8.924 -0.350 RESID 90 (T): N 118.245 118.245 118.168 0.077 RESID 90 (T): HA 5.627 5.627 5.412 0.215 RESID 90 (T): H 9.021 9.021 8.578 0.443 RESID 91 (Y): N 118.267 118.267 118.935 -0.668 RESID 91 (Y): HA 5.674 5.674 5.715 -0.041 RESID 91 (Y): H 8.555 8.555 8.310 0.245 RESID 92 (R): N 120.260 120.260 123.091 -2.831 RESID 92 (R): HA 4.646 4.646 4.979 -0.333 RESID 92 (R): H 8.513 8.513 8.467 0.046 RESID 93 (I): N 128.361 128.361 128.039 0.322 RESID 93 (I): HA 4.619 4.619 4.300 0.319 RESID 93 (I): H 8.878 8.878 9.052 -0.174 RESID 94 (V): N 126.374 126.374 126.710 -0.336 RESID 94 (V): HA 4.000 4.000 3.964 0.036 RESID 94 (V): H 9.492 9.492 8.359 1.133 RESID 95 (S): N 113.303 113.303 112.453 0.850 RESID 95 (S): HA 4.705 4.705 4.584 0.121 RESID 95 (S): H 7.431 7.431 7.602 -0.171 RESID 96 (Y): N 117.054 117.054 117.964 -0.910 RESID 96 (Y): H 8.255 8.255 7.851 0.404 RESID 98 (R): N 128.445 128.445 126.789 1.656 RESID 98 (R): HA 4.338 4.338 4.034 0.304 RESID 98 (R): H 8.964 8.964 8.646 0.318 RESID 99 (D): N 120.412 120.412 117.584 2.828 RESID 99 (D): HA 4.335 4.335 4.592 -0.257 RESID 99 (D): H 8.695 8.695 7.713 0.982 RESID 100 (L): N 116.851 116.851 120.791 -3.940 RESID 100 (L): HA 4.933 4.933 4.651 0.282 RESID 100 (L): H 6.902 6.902 7.098 -0.196 RESID 102 (H): HA 4.167 4.167 3.675 0.492 RESID 103 (I): N 115.469 115.469 113.920 1.549 RESID 103 (I): HA 4.173 4.173 3.691 0.482 RESID 103 (I): H 8.296 8.296 7.962 0.334 RESID 104 (T): N 119.413 119.413 113.736 5.677 RESID 104 (T): HA 4.019 4.019 4.174 -0.155 RESID 104 (T): H 6.915 6.915 7.841 -0.926 RESID 105 (V): N 123.232 123.232 119.267 3.965 RESID 105 (V): HA 3.414 3.414 3.640 -0.226 RESID 105 (V): H 7.379 7.379 7.215 0.164 RESID 106 (D): N 120.160 120.160 120.767 -0.607 RESID 106 (D): H 8.615 8.615 8.693 -0.078 RESID 107 (R): N 121.041 121.041 119.433 1.608 RESID 107 (R): HA 4.090 4.090 4.151 -0.061 RESID 107 (R): H 8.372 8.372 7.468 0.904 RESID 108 (L): N 121.644 121.644 118.641 3.003 RESID 108 (L): HA 4.253 4.253 4.054 0.199 RESID 108 (L): H 8.768 8.768 8.525 0.243 RESID 109 (V): N 120.347 120.347 119.431 0.916 RESID 109 (V): HA 3.371 3.371 3.488 -0.117 RESID 109 (V): H 8.762 8.762 7.548 1.214 RESID 110 (S): N 112.949 112.949 115.416 -2.467 RESID 110 (S): HA 4.270 4.270 3.562 0.708 RESID 110 (S): H 7.605 7.605 8.404 -0.799 RESID 111 (K): N 122.434 122.434 121.189 1.245 RESID 111 (K): HA 4.042 4.042 4.139 -0.097 RESID 111 (K): H 8.146 8.146 7.904 0.242 RESID 112 (A): N 124.099 124.099 122.120 1.979 RESID 112 (A): HA 4.077 4.077 4.073 0.004 RESID 112 (A): H 8.270 8.270 7.418 0.852 RESID 113 (L): N 116.251 116.251 119.191 -2.940 RESID 113 (L): HA 3.722 3.722 3.810 -0.088 RESID 113 (L): H 8.019 8.019 7.903 0.116 RESID 114 (N): N 116.659 116.659 117.496 -0.837 RESID 114 (N): HA 4.529 4.529 4.607 -0.078 RESID 114 (N): H 8.197 8.197 8.073 0.124 RESID 115 (M): N 122.118 122.118 117.975 4.143 RESID 115 (M): HA 4.013 4.013 4.186 -0.173 RESID 115 (M): H 7.918 7.918 7.296 0.622 RESID 116 (W): N 117.117 117.117 118.346 -1.229 RESID 116 (W): HA 4.510 4.510 4.383 0.127 RESID 116 (W): H 6.773 6.773 8.021 -1.248 RESID 117 (G): N 104.656 104.656 105.138 -0.482 RESID 117 (G): H 9.305 9.305 8.197 1.109 RESID 118 (K): N 118.567 118.567 119.510 -0.943 RESID 118 (K): HA 4.177 4.177 4.099 0.078 RESID 118 (K): H 7.947 7.947 7.272 0.675 RESID 119 (E): N 113.899 113.899 115.865 -1.966 RESID 119 (E): HA 4.808 4.808 4.394 0.414 RESID 119 (E): H 7.773 7.773 7.927 -0.154 RESID 120 (I): N 111.215 111.215 115.311 -4.096 RESID 120 (I): HA 5.321 5.321 4.786 0.535 RESID 120 (I): H 7.528 7.528 7.245 0.283 RESID 121 (P): HA 4.621 4.621 4.487 0.134 RESID 122 (L): N 121.481 121.481 126.431 -4.950 RESID 122 (L): HA 4.292 4.292 4.691 -0.399 RESID 122 (L): H 6.815 6.815 8.535 -1.720 RESID 123 (H): N 120.769 120.769 122.951 -2.182 RESID 123 (H): HA 4.592 4.592 4.670 -0.078 RESID 123 (H): H 7.709 7.709 8.413 -0.704 RESID 124 (F): N 120.530 120.530 122.251 -1.721 RESID 124 (F): HA 5.812 5.812 5.097 0.715 RESID 124 (F): H 8.306 8.306 7.638 0.668 RESID 125 (R): N 123.891 123.891 123.127 0.764 RESID 125 (R): HA 4.653 4.653 4.651 0.002 RESID 125 (R): H 8.408 8.408 8.550 -0.142 RESID 126 (K): N 130.178 130.178 125.637 4.541 RESID 126 (K): HA 3.361 3.361 4.292 -0.931 RESID 126 (K): H 8.468 8.468 8.566 -0.098 RESID 127 (V): N 125.180 125.180 124.599 0.581 RESID 127 (V): HA 4.508 4.508 4.438 0.070 RESID 127 (V): H 8.679 8.679 8.327 0.352 RESID 128 (V): N 117.584 117.584 117.732 -0.148 RESID 128 (V): HA 4.286 4.286 4.611 -0.325 RESID 128 (V): H 8.469 8.469 8.518 -0.049 RESID 129 (W): N 119.805 119.805 121.768 -1.963 RESID 129 (W): HA 4.686 4.686 4.877 -0.191 RESID 129 (W): H 7.447 7.447 7.884 -0.437 RESID 130 (G): N 109.844 109.844 113.007 -3.163 RESID 130 (G): H 8.072 8.072 8.166 -0.094 RESID 131 (T): N 116.125 116.125 112.809 3.316 RESID 131 (T): HA 4.123 4.123 4.261 -0.138 RESID 131 (T): H 8.196 8.196 8.246 -0.050 RESID 132 (A): N 129.613 129.613 130.118 -0.505 RESID 132 (A): HA 4.511 4.511 4.476 0.035 RESID 132 (A): H 7.919 7.919 8.003 -0.084 RESID 133 (D): N 123.004 123.004 122.047 0.957 RESID 133 (D): HA 4.442 4.442 4.472 -0.030 RESID 133 (D): H 8.248 8.248 8.700 -0.452 RESID 134 (I): N 125.478 125.478 120.887 4.591 RESID 134 (I): HA 4.093 4.093 4.297 -0.204 RESID 134 (I): H 8.804 8.804 7.813 0.991 RESID 135 (M): N 127.471 127.471 128.515 -1.044 RESID 135 (M): HA 5.194 5.194 4.876 0.318 RESID 135 (M): H 7.437 7.437 8.039 -0.602 RESID 136 (I): N 125.040 125.040 125.334 -0.294 RESID 136 (I): HA 5.577 5.577 4.633 0.944 RESID 136 (I): H 9.085 9.085 8.593 0.492 RESID 137 (G): N 112.059 112.059 115.298 -3.239 RESID 137 (G): H 8.568 8.568 8.463 0.105 RESID 138 (F): N 119.447 119.447 123.232 -3.785 RESID 138 (F): HA 5.454 5.454 5.511 -0.057 RESID 138 (F): H 7.861 7.861 8.309 -0.448 RESID 139 (A): N 123.657 123.657 124.554 -0.897 RESID 139 (A): HA 4.735 4.735 4.749 -0.014 RESID 139 (A): H 8.939 8.939 9.152 -0.213 RESID 140 (R): N 118.688 118.688 119.976 -1.288 RESID 140 (R): HA 5.074 5.074 4.568 0.506 RESID 140 (R): H 8.563 8.563 8.497 0.066 RESID 141 (G): N 108.964 108.964 105.815 3.149 RESID 141 (G): H 9.018 9.018 8.030 0.988 RESID 143 (H): N 120.218 120.218 112.219 7.999 RESID 143 (H): H 8.998 8.998 7.464 1.534 RESID 145 (D): N 117.684 117.684 118.432 -0.748 RESID 145 (D): HA 4.700 4.700 4.559 0.141 RESID 145 (D): H 7.088 7.088 8.406 -1.318 RESID 146 (S): HA 4.140 4.140 4.511 -0.371 RESID 146 (S): H 8.220 8.220 7.298 0.922 RESID 147 (Y): N 120.867 120.867 124.588 -3.721 RESID 147 (Y): HA 4.788 4.788 4.268 0.520 RESID 147 (Y): H 7.459 7.459 8.963 -1.504 RESID 149 (F): N 120.630 120.630 121.743 -1.113 RESID 149 (F): H 8.018 8.018 8.858 -0.840 RESID 150 (D): N 115.626 115.626 116.322 -0.696 RESID 150 (D): HA 4.843 4.843 4.422 0.421 RESID 150 (D): H 7.543 7.543 7.804 -0.261 RESID 151 (G): N 110.700 110.700 109.256 1.444 RESID 151 (G): H 9.074 9.074 8.543 0.531 RESID 152 (P): HA 4.026 4.026 4.531 -0.505 RESID 153 (G): N 118.786 118.786 115.984 2.802 RESID 153 (G): H 11.385 11.385 8.044 3.341 RESID 154 (N): N 120.613 120.613 123.963 -3.350 RESID 154 (N): HA 4.198 4.198 4.383 -0.185 RESID 154 (N): H 9.225 9.225 8.497 0.728 RESID 155 (T): N 118.700 118.700 115.280 3.420 RESID 155 (T): HA 5.542 5.542 4.000 1.542 RESID 155 (T): H 9.519 9.519 8.572 0.947 RESID 156 (L): N 122.765 122.765 123.599 -0.834 RESID 156 (L): HA 4.942 4.942 4.455 0.487 RESID 156 (L): H 8.500 8.500 8.525 -0.025 RESID 157 (A): N 115.545 115.545 115.464 0.081 RESID 157 (A): HA 5.007 5.007 4.794 0.213 RESID 157 (A): H 7.545 7.545 7.402 0.143 RESID 158 (H): N 111.868 111.868 115.967 -4.099 RESID 158 (H): HA 4.617 4.617 5.126 -0.509 RESID 158 (H): H 8.774 8.774 9.010 -0.236 RESID 159 (A): N 118.565 118.565 119.882 -1.317 RESID 159 (A): HA 4.657 4.657 4.344 0.313 RESID 159 (A): H 6.114 6.114 8.182 -2.068 RESID 160 (F): N 118.042 118.042 118.913 -0.871 RESID 160 (F): HA 4.481 4.481 4.755 -0.274 RESID 160 (F): H 7.897 7.897 7.696 0.201 RESID 161 (A): N 123.548 123.548 124.266 -0.718 RESID 161 (A): HA 4.483 4.483 4.429 0.054 RESID 161 (A): H 8.089 8.089 8.611 -0.522 RESID 162 (P): HA 2.871 2.871 4.386 -1.515 RESID 163 (G): N 107.255 107.255 110.298 -3.043 RESID 163 (G): H 5.992 5.992 7.632 -1.640 RESID 165 (G): H 9.149 9.149 8.079 1.070 RESID 166 (L): HA 4.153 4.153 4.149 0.004 RESID 167 (G): N 103.338 103.338 104.127 -0.789 RESID 167 (G): H 7.774 7.774 7.315 0.459 RESID 168 (G): N 121.031 121.031 107.165 13.866 RESID 168 (G): H 7.685 7.685 7.904 -0.219 RESID 169 (D): N 123.703 123.703 121.982 1.721 RESID 169 (D): H 8.578 8.578 7.742 0.836 RESID 170 (A): N 119.569 119.569 124.122 -4.553 RESID 170 (A): HA 4.704 4.704 4.556 0.148 RESID 170 (A): H 8.371 8.371 7.931 0.440 RESID 171 (H): N 120.286 120.286 119.970 0.316 RESID 171 (H): HA 5.730 5.730 5.022 0.708 RESID 171 (H): H 8.513 8.513 8.325 0.188 RESID 172 (F): N 120.919 120.919 123.746 -2.827 RESID 172 (F): H 8.457 8.457 8.889 -0.432 RESID 173 (D): N 123.993 123.993 120.503 3.490 RESID 173 (D): HA 3.896 3.896 5.340 -1.444 RESID 173 (D): H 7.915 7.915 8.852 -0.937 RESID 174 (E): N 132.684 132.684 126.412 6.272 RESID 174 (E): H 9.461 9.461 8.795 0.666 RESID 175 (D): N 117.313 117.313 119.458 -2.145 RESID 175 (D): HA 4.797 4.797 4.568 0.229 RESID 175 (D): H 8.756 8.756 8.707 0.049 RESID 176 (E): N 116.511 116.511 118.565 -2.054 RESID 176 (E): H 7.154 7.154 8.080 -0.926 RESID 177 (R): N 121.920 121.920 124.922 -3.002 RESID 177 (R): HA 4.625 4.625 4.629 -0.004 RESID 177 (R): H 7.555 7.555 8.315 -0.760 RESID 178 (W): N 129.182 129.182 127.858 1.324 RESID 178 (W): HA 5.113 5.113 5.424 -0.311 RESID 178 (W): H 8.788 8.788 8.780 0.008 RESID 179 (T): N 112.874 112.874 115.065 -2.191 RESID 179 (T): HA 5.015 5.015 4.800 0.215 RESID 179 (T): H 8.946 8.946 8.639 0.307 RESID 180 (D): N 121.969 121.969 125.937 -3.968 RESID 180 (D): HA 4.422 4.422 4.838 -0.416 RESID 180 (D): H 8.478 8.478 8.841 -0.363 RESID 181 (G): N 110.059 110.059 108.358 1.701 RESID 181 (G): H 8.572 8.572 8.411 0.161 RESID 182 (S): N 115.564 115.564 116.688 -1.124 RESID 182 (S): HA 4.599 4.599 4.312 0.287 RESID 182 (S): H 8.173 8.173 8.081 0.092 RESID 183 (S): N 117.066 117.066 114.221 2.845 RESID 183 (S): H 7.819 7.819 8.523 -0.704 RESID 184 (L): N 121.954 121.954 122.354 -0.400 RESID 184 (L): HA 4.362 4.362 4.360 0.002 RESID 184 (L): H 8.104 8.104 8.052 0.052 RESID 185 (G): N 108.989 108.989 106.533 2.456 RESID 185 (G): H 7.954 7.954 7.268 0.686 RESID 186 (I): N 123.084 123.084 120.679 2.405 RESID 186 (I): HA 3.779 3.779 4.048 -0.269 RESID 186 (I): H 8.878 8.878 8.166 0.712 RESID 187 (N): N 126.999 126.999 123.935 3.064 RESID 187 (N): HA 4.396 4.396 4.620 -0.224 RESID 187 (N): H 8.575 8.575 8.374 0.201 RESID 188 (F): N 129.819 129.819 128.197 1.622 RESID 188 (F): HA 4.591 4.591 4.335 0.256 RESID 188 (F): H 9.365 9.365 8.006 1.359 RESID 189 (L): N 119.292 119.292 121.327 -2.035 RESID 189 (L): HA 3.833 3.833 3.688 0.145 RESID 189 (L): H 8.551 8.551 7.871 0.680 RESID 191 (A): N 120.347 120.347 122.321 -1.974 RESID 191 (A): HA 4.297 4.297 4.201 0.096 RESID 191 (A): H 7.973 7.973 7.490 0.483 RESID 192 (A): N 121.365 121.365 121.053 0.312 RESID 192 (A): HA 4.017 4.017 3.906 0.111 RESID 192 (A): H 9.258 9.258 7.550 1.708 RESID 193 (T): N 117.027 117.027 114.870 2.157 RESID 193 (T): HA 3.825 3.825 3.986 -0.161 RESID 193 (T): H 8.209 8.209 7.591 0.618 RESID 194 (H): N 120.231 120.231 122.255 -2.024 RESID 194 (H): HA 4.233 4.233 4.305 -0.072 RESID 194 (H): H 7.805 7.805 7.986 -0.181 RESID 195 (A): N 121.346 121.346 120.525 0.821 RESID 195 (A): HA 4.180 4.180 4.145 0.035 RESID 195 (A): H 8.693 8.693 7.875 0.818 RESID 196 (L): N 114.951 114.951 116.509 -1.558 RESID 196 (L): HA 4.158 4.158 4.311 -0.153 RESID 196 (L): H 8.714 8.714 7.680 1.034 RESID 197 (G): N 107.954 107.954 105.280 2.674 RESID 197 (G): H 7.540 7.540 7.521 0.019 RESID 198 (H): N 121.996 121.996 119.387 2.609 RESID 198 (H): HA 4.809 4.809 4.501 0.308 RESID 198 (H): H 7.205 7.205 7.082 0.123 RESID 199 (S): N 118.570 118.570 115.285 3.285 RESID 199 (S): HA 4.448 4.448 4.247 0.201 RESID 199 (S): H 7.886 7.886 8.482 -0.596 RESID 200 (L): N 114.779 114.779 117.881 -3.102 RESID 200 (L): H 7.106 7.106 7.415 -0.309 RESID 201 (G): N 108.350 108.350 104.893 3.457 RESID 201 (G): H 8.213 8.213 7.615 0.598 RESID 202 (M): N 119.623 119.623 119.497 0.126 RESID 202 (M): HA 4.484 4.484 4.476 0.008 RESID 202 (M): H 8.189 8.189 7.125 1.064 RESID 203 (G): N 109.770 109.770 107.220 2.550 RESID 203 (G): H 8.413 8.413 8.327 0.086 RESID 204 (H): N 115.793 115.793 117.746 -1.953 RESID 204 (H): HA 5.374 5.374 5.166 0.208 RESID 204 (H): H 8.383 8.383 8.533 -0.150 RESID 205 (S): N 115.497 115.497 118.022 -2.525 RESID 205 (S): HA 4.721 4.721 4.646 0.075 RESID 205 (S): H 7.223 7.223 8.807 -1.584 RESID 206 (S): N 119.268 119.268 120.447 -1.179 RESID 206 (S): HA 3.721 3.721 4.310 -0.589 RESID 206 (S): H 8.290 8.290 8.679 -0.389 RESID 207 (D): N 126.656 126.656 119.858 6.798 RESID 207 (D): H 8.541 8.541 7.635 0.906 RESID 209 (N): N 115.911 115.911 118.868 -2.957 RESID 209 (N): HA 4.616 4.616 4.404 0.212 RESID 209 (N): H 8.374 8.374 8.608 -0.234 RESID 210 (A): N 124.929 124.929 120.987 3.942 RESID 210 (A): HA 4.154 4.154 4.517 -0.363 RESID 210 (A): H 8.182 8.182 7.545 0.637 RESID 211 (V): N 130.383 130.383 123.277 7.106 RESID 211 (V): HA 4.250 4.250 3.759 0.491 RESID 211 (V): H 11.554 11.554 9.355 2.199 RESID 212 (M): N 113.319 113.319 115.333 -2.014 RESID 212 (M): H 7.741 7.741 7.674 0.067 RESID 213 (Y): N 130.006 130.006 124.069 5.937 RESID 213 (Y): H 7.899 7.899 7.771 0.128 RESID 215 (T): N 104.747 104.747 106.888 -2.141 RESID 215 (T): HA 4.404 4.404 4.451 -0.047 RESID 215 (T): H 6.402 6.402 6.778 -0.376 RESID 216 (Y): N 124.699 124.699 122.383 2.316 RESID 216 (Y): H 8.341 8.341 8.724 -0.383 RESID 217 (G): N 116.288 116.288 113.570 2.718 RESID 217 (G): H 7.685 7.685 7.706 -0.021 RESID 218 (N): N 119.920 119.920 116.336 3.584 RESID 218 (N): HA 4.620 4.620 4.319 0.301 RESID 218 (N): H 8.221 8.221 8.760 -0.539 RESID 219 (G): N 109.601 109.601 106.431 3.170 RESID 219 (G): H 8.072 8.072 7.398 0.674 RESID 220 (D): N 123.006 123.006 123.709 -0.703 RESID 220 (D): H 8.280 8.280 8.378 -0.098 RESID 222 (Q): N 116.642 116.642 120.318 -3.676 RESID 222 (Q): H 8.215 8.215 8.603 -0.388 RESID 223 (N): N 118.361 118.361 115.860 2.501 RESID 223 (N): H 7.970 7.970 7.962 0.008 RESID 225 (K): N 122.215 122.215 124.259 -2.044 RESID 225 (K): HA 4.416 4.416 4.256 0.160 RESID 225 (K): H 7.656 7.656 7.717 -0.061 RESID 226 (L): N 119.165 119.165 122.233 -3.068 RESID 226 (L): HA 4.088 4.088 4.209 -0.121 RESID 226 (L): H 7.984 7.984 8.059 -0.075 RESID 227 (S): N 120.520 120.520 117.569 2.951 RESID 227 (S): HA 4.676 4.676 4.565 0.111 RESID 227 (S): H 9.646 9.646 8.608 1.038 RESID 228 (Q): HA 4.674 4.674 4.078 0.596 RESID 229 (D): HA 4.374 4.374 4.368 0.006 RESID 229 (D): H 8.113 8.113 8.354 -0.241 RESID 230 (D): N 119.878 119.878 118.933 0.945 RESID 230 (D): HA 4.338 4.338 4.520 -0.182 RESID 230 (D): H 7.397 7.397 7.450 -0.053 RESID 231 (I): N 120.389 120.389 120.092 0.297 RESID 231 (I): HA 3.655 3.655 3.876 -0.221 RESID 231 (I): H 8.100 8.100 8.075 0.025 RESID 232 (K): N 119.084 119.084 120.138 -1.054 RESID 232 (K): HA 4.095 4.095 4.104 -0.009 RESID 232 (K): H 8.581 8.581 7.966 0.615 RESID 233 (G): N 106.424 106.424 106.783 -0.359 RESID 233 (G): H 8.061 8.061 7.516 0.545 RESID 234 (I): N 125.166 125.166 120.669 4.497 RESID 234 (I): H 8.517 8.517 7.313 1.204 RESID 235 (Q): N 122.969 122.969 119.857 3.112 RESID 235 (Q): HA 4.381 4.381 4.223 0.158 RESID 235 (Q): H 8.291 8.291 7.909 0.382 RESID 236 (K): N 123.770 123.770 119.783 3.987 RESID 236 (K): H 8.035 8.035 7.534 0.501 RESID 237 (L): N 116.854 116.854 118.319 -1.465 RESID 237 (L): HA 3.959 3.959 3.996 -0.037 RESID 237 (L): H 6.886 6.886 7.121 -0.235 RESID 238 (Y): N 112.132 112.132 116.173 -4.041 RESID 238 (Y): HA 4.626 4.626 4.581 0.045 RESID 238 (Y): H 7.459 7.459 7.490 -0.031 RESID 239 (G): N 110.898 110.898 108.750 2.148 RESID 239 (G): H 8.442 8.442 7.449 0.993 RESID 240 (K): N 114.400 114.400 121.334 -6.934 RESID 240 (K): HA 4.804 4.804 4.322 0.482 RESID 240 (K): H 7.865 7.865 8.439 -0.574 RESID 241 (R): N 123.851 123.851 122.087 1.764 RESID 241 (R): H 7.760 7.760 8.584 -0.824 RESID 242 (S): N 135.647 135.647 117.185 18.462 RESID 242 (S): H 9.158 9.158 8.471 0.687 N HA C CA CB H RESID 4 (A): 4.390 ----- ----- ----- ----- 0.047 RESID 5 (G): 1.813 ----- ----- ----- ----- -0.112 RESID 6 (G): 0.259 ----- ----- ----- ----- 0.525 RESID 7 (M): -2.422 ----- ----- ----- ----- 0.330 RESID 8 (S): -4.264 -0.329 ----- ----- ----- 0.067 RESID 9 (E): 1.758 0.052 ----- ----- ----- -0.126 RESID 10 (L): -0.480 ----- ----- ----- ----- 0.187 RESID 11 (Q): 1.742 0.123 ----- ----- ----- 0.035 RESID 12 (W): -1.067 ----- ----- ----- ----- 0.395 RESID 13 (E): 2.872 ----- ----- ----- ----- 0.563 RESID 14 (Q): 2.045 0.517 ----- ----- ----- -0.332 RESID 15 (A): 0.841 0.489 ----- ----- ----- 0.809 RESID 16 (Q): -0.420 -0.032 ----- ----- ----- 0.707 RESID 17 (D): 1.063 0.111 ----- ----- ----- 0.492 RESID 18 (Y): 3.459 ----- ----- ----- ----- 0.011 RESID 19 (L): -2.357 -0.038 ----- ----- ----- 0.134 RESID 20 (K): 7.313 -0.233 ----- ----- ----- 1.345 RESID 21 (R): 0.368 -0.378 ----- ----- ----- 0.266 RESID 22 (F): -7.047 ----- ----- ----- ----- 0.589 RESID 23 (Y): 0.911 ----- ----- ----- ----- -0.737 RESID 24 (L): -1.995 0.069 ----- ----- ----- -0.282 RESID 25 (Y): -2.859 -0.176 ----- ----- ----- -0.681 RESID 26 (D): 2.852 -0.169 ----- ----- ----- -0.493 RESID 28 (E): 0.878 -0.098 ----- ----- ----- 0.257 RESID 29 (T): -0.580 -0.184 ----- ----- ----- -0.095 RESID 30 (K): -0.483 -0.041 ----- ----- ----- 0.710 RESID 32 (A): -2.744 0.139 ----- ----- ----- -0.492 RESID 33 (N): 1.463 0.017 ----- ----- ----- 0.008 RESID 34 (S): -0.556 0.105 ----- ----- ----- 0.523 RESID 35 (L): 1.960 -0.265 ----- ----- ----- -0.482 RESID 36 (E): -0.357 -0.113 ----- ----- ----- 0.070 RESID 37 (A): 0.616 -0.151 ----- ----- ----- 0.161 RESID 38 (K): -0.384 0.294 ----- ----- ----- 0.413 RESID 39 (L): 3.441 -0.150 ----- ----- ----- 0.629 RESID 40 (K): 0.172 0.538 ----- ----- ----- -0.182 RESID 41 (E): 0.318 -0.134 ----- ----- ----- -0.082 RESID 42 (M): 3.790 -0.130 ----- ----- ----- -0.972 RESID 43 (Q): 2.960 -0.397 ----- ----- ----- 0.886 RESID 44 (K): -2.788 -0.041 ----- ----- ----- 0.863 RESID 45 (F): 4.518 -0.212 ----- ----- ----- 0.161 RESID 46 (F): -2.096 -0.448 ----- ----- ----- 0.798 RESID 47 (G): 3.061 ----- ----- ----- ----- 0.165 RESID 48 (L): -0.860 ----- ----- ----- ----- 0.386 RESID 49 (P): ----- -0.128 ----- ----- ----- ----- RESID 50 (I): 5.677 ----- ----- ----- ----- 1.017 RESID 51 (T): -2.740 ----- ----- ----- ----- -0.489 RESID 52 (G): -1.537 ----- ----- ----- ----- 0.224 RESID 53 (M): -5.126 -0.323 ----- ----- ----- 0.174 RESID 54 (L): -2.651 -0.881 ----- ----- ----- -0.429 RESID 55 (N): -2.314 -0.112 ----- ----- ----- -1.838 RESID 56 (S): 6.380 0.096 ----- ----- ----- 0.322 RESID 57 (R): -0.541 0.230 ----- ----- ----- -0.807 RESID 58 (V): 1.521 -0.136 ----- ----- ----- -0.581 RESID 59 (I): 2.448 -0.583 ----- ----- ----- -0.511 RESID 60 (E): -1.047 ----- ----- ----- ----- -0.235 RESID 61 (I): 4.163 -0.191 ----- ----- ----- -0.035 RESID 62 (M): 4.557 -0.554 ----- ----- ----- 0.569 RESID 63 (Q): 0.661 0.006 ----- ----- ----- 0.185 RESID 64 (K): 0.263 0.111 ----- ----- ----- -0.628 RESID 66 (R): -8.274 -0.044 ----- ----- ----- 0.225 RESID 67 (C): -2.748 -0.220 ----- ----- ----- -1.602 RESID 68 (G): -2.400 ----- ----- ----- ----- 0.350 RESID 69 (V): 7.009 -0.799 ----- ----- ----- 1.618 RESID 71 (D): -2.127 0.030 ----- ----- ----- -0.569 RESID 72 (V): -3.762 0.145 ----- ----- ----- -1.226 RESID 73 (A): -3.498 -0.088 ----- ----- ----- 1.752 RESID 74 (E): -5.241 -0.046 ----- ----- ----- 0.010 RESID 75 (Y): -1.708 -0.442 ----- ----- ----- 0.595 RESID 76 (S): 0.425 ----- ----- ----- ----- -1.009 RESID 77 (L): 5.747 0.076 ----- ----- ----- -0.762 RESID 78 (F): -3.683 0.626 ----- ----- ----- 0.151 RESID 79 (P): ----- -0.027 ----- ----- ----- ----- RESID 80 (N): -2.168 -0.013 ----- ----- ----- -0.356 RESID 81 (S): ----- -0.188 ----- ----- ----- ----- RESID 83 (K): 0.186 -0.495 ----- ----- ----- -0.134 RESID 84 (W): -0.538 -0.594 ----- ----- ----- -0.637 RESID 85 (T): -4.936 0.130 ----- ----- ----- 0.753 RESID 86 (S): 0.005 0.338 ----- ----- ----- 0.335 RESID 87 (K): -4.189 -0.251 ----- ----- ----- -0.249 RESID 88 (V): 3.588 0.060 ----- ----- ----- -0.010 RESID 89 (V): 7.004 -0.618 ----- ----- ----- -0.350 RESID 90 (T): 0.077 0.215 ----- ----- ----- 0.443 RESID 91 (Y): -0.668 -0.041 ----- ----- ----- 0.245 RESID 92 (R): -2.831 -0.333 ----- ----- ----- 0.046 RESID 93 (I): 0.322 0.319 ----- ----- ----- -0.174 RESID 94 (V): -0.336 0.036 ----- ----- ----- 1.133 RESID 95 (S): 0.850 0.121 ----- ----- ----- -0.171 RESID 96 (Y): -0.910 ----- ----- ----- ----- 0.404 RESID 98 (R): 1.656 0.304 ----- ----- ----- 0.318 RESID 99 (D): 2.828 -0.257 ----- ----- ----- 0.982 RESID 100 (L): -3.940 0.282 ----- ----- ----- -0.196 RESID 102 (H): ----- 0.492 ----- ----- ----- ----- RESID 103 (I): 1.549 0.482 ----- ----- ----- 0.334 RESID 104 (T): 5.677 -0.155 ----- ----- ----- -0.926 RESID 105 (V): 3.965 -0.226 ----- ----- ----- 0.164 RESID 106 (D): -0.607 ----- ----- ----- ----- -0.078 RESID 107 (R): 1.608 -0.061 ----- ----- ----- 0.904 RESID 108 (L): 3.003 0.199 ----- ----- ----- 0.243 RESID 109 (V): 0.916 -0.117 ----- ----- ----- 1.214 RESID 110 (S): -2.467 0.708 ----- ----- ----- -0.799 RESID 111 (K): 1.245 -0.097 ----- ----- ----- 0.242 RESID 112 (A): 1.979 0.004 ----- ----- ----- 0.852 RESID 113 (L): -2.940 -0.088 ----- ----- ----- 0.116 RESID 114 (N): -0.837 -0.078 ----- ----- ----- 0.124 RESID 115 (M): 4.143 -0.173 ----- ----- ----- 0.622 RESID 116 (W): -1.229 0.127 ----- ----- ----- -1.248 RESID 117 (G): -0.482 ----- ----- ----- ----- 1.109 RESID 118 (K): -0.943 0.078 ----- ----- ----- 0.675 RESID 119 (E): -1.966 0.414 ----- ----- ----- -0.154 RESID 120 (I): -4.096 0.535 ----- ----- ----- 0.283 RESID 121 (P): ----- 0.134 ----- ----- ----- ----- RESID 122 (L): -4.950 -0.399 ----- ----- ----- -1.720 RESID 123 (H): -2.182 -0.078 ----- ----- ----- -0.704 RESID 124 (F): -1.721 0.715 ----- ----- ----- 0.668 RESID 125 (R): 0.764 0.002 ----- ----- ----- -0.142 RESID 126 (K): 4.541 -0.931 ----- ----- ----- -0.098 RESID 127 (V): 0.581 0.070 ----- ----- ----- 0.352 RESID 128 (V): -0.148 -0.325 ----- ----- ----- -0.049 RESID 129 (W): -1.963 -0.191 ----- ----- ----- -0.437 RESID 130 (G): -3.163 ----- ----- ----- ----- -0.094 RESID 131 (T): 3.316 -0.138 ----- ----- ----- -0.050 RESID 132 (A): -0.505 0.035 ----- ----- ----- -0.084 RESID 133 (D): 0.957 -0.030 ----- ----- ----- -0.452 RESID 134 (I): 4.591 -0.204 ----- ----- ----- 0.991 RESID 135 (M): -1.044 0.318 ----- ----- ----- -0.602 RESID 136 (I): -0.294 0.944 ----- ----- ----- 0.492 RESID 137 (G): -3.239 ----- ----- ----- ----- 0.105 RESID 138 (F): -3.785 -0.057 ----- ----- ----- -0.448 RESID 139 (A): -0.897 -0.014 ----- ----- ----- -0.213 RESID 140 (R): -1.288 0.506 ----- ----- ----- 0.066 RESID 141 (G): 3.149 ----- ----- ----- ----- 0.988 RESID 143 (H): 7.999 ----- ----- ----- ----- 1.534 RESID 145 (D): -0.748 0.141 ----- ----- ----- -1.318 RESID 146 (S): ----- -0.371 ----- ----- ----- 0.922 RESID 147 (Y): -3.721 0.520 ----- ----- ----- -1.504 RESID 149 (F): -1.113 ----- ----- ----- ----- -0.840 RESID 150 (D): -0.696 0.421 ----- ----- ----- -0.261 RESID 151 (G): 1.444 ----- ----- ----- ----- 0.531 RESID 152 (P): ----- -0.505 ----- ----- ----- ----- RESID 153 (G): 2.802 ----- ----- ----- ----- 3.341 RESID 154 (N): -3.350 -0.185 ----- ----- ----- 0.728 RESID 155 (T): 3.420 1.542 ----- ----- ----- 0.947 RESID 156 (L): -0.834 0.487 ----- ----- ----- -0.025 RESID 157 (A): 0.081 0.213 ----- ----- ----- 0.143 RESID 158 (H): -4.099 -0.509 ----- ----- ----- -0.236 RESID 159 (A): -1.317 0.313 ----- ----- ----- -2.068 RESID 160 (F): -0.871 -0.274 ----- ----- ----- 0.201 RESID 161 (A): -0.718 0.054 ----- ----- ----- -0.522 RESID 162 (P): ----- -1.515 ----- ----- ----- ----- RESID 163 (G): -3.043 ----- ----- ----- ----- -1.640 RESID 165 (G): ----- ----- ----- ----- ----- 1.070 RESID 166 (L): ----- 0.004 ----- ----- ----- ----- RESID 167 (G): -0.789 ----- ----- ----- ----- 0.459 RESID 168 (G): 13.866 ----- ----- ----- ----- -0.219 RESID 169 (D): 1.721 ----- ----- ----- ----- 0.836 RESID 170 (A): -4.553 0.148 ----- ----- ----- 0.440 RESID 171 (H): 0.316 0.708 ----- ----- ----- 0.188 RESID 172 (F): -2.827 ----- ----- ----- ----- -0.432 RESID 173 (D): 3.490 -1.444 ----- ----- ----- -0.937 RESID 174 (E): 6.272 ----- ----- ----- ----- 0.666 RESID 175 (D): -2.145 0.229 ----- ----- ----- 0.049 RESID 176 (E): -2.054 ----- ----- ----- ----- -0.926 RESID 177 (R): -3.002 -0.004 ----- ----- ----- -0.760 RESID 178 (W): 1.324 -0.311 ----- ----- ----- 0.008 RESID 179 (T): -2.191 0.215 ----- ----- ----- 0.307 RESID 180 (D): -3.968 -0.416 ----- ----- ----- -0.363 RESID 181 (G): 1.701 ----- ----- ----- ----- 0.161 RESID 182 (S): -1.124 0.287 ----- ----- ----- 0.092 RESID 183 (S): 2.845 ----- ----- ----- ----- -0.704 RESID 184 (L): -0.400 0.002 ----- ----- ----- 0.052 RESID 185 (G): 2.456 ----- ----- ----- ----- 0.686 RESID 186 (I): 2.405 -0.269 ----- ----- ----- 0.712 RESID 187 (N): 3.064 -0.224 ----- ----- ----- 0.201 RESID 188 (F): 1.622 0.256 ----- ----- ----- 1.359 RESID 189 (L): -2.035 0.145 ----- ----- ----- 0.680 RESID 191 (A): -1.974 0.096 ----- ----- ----- 0.483 RESID 192 (A): 0.312 0.111 ----- ----- ----- 1.708 RESID 193 (T): 2.157 -0.161 ----- ----- ----- 0.618 RESID 194 (H): -2.024 -0.072 ----- ----- ----- -0.181 RESID 195 (A): 0.821 0.035 ----- ----- ----- 0.818 RESID 196 (L): -1.558 -0.153 ----- ----- ----- 1.034 RESID 197 (G): 2.674 ----- ----- ----- ----- 0.019 RESID 198 (H): 2.609 0.308 ----- ----- ----- 0.123 RESID 199 (S): 3.285 0.201 ----- ----- ----- -0.596 RESID 200 (L): -3.102 ----- ----- ----- ----- -0.309 RESID 201 (G): 3.457 ----- ----- ----- ----- 0.598 RESID 202 (M): 0.126 0.008 ----- ----- ----- 1.064 RESID 203 (G): 2.550 ----- ----- ----- ----- 0.086 RESID 204 (H): -1.953 0.208 ----- ----- ----- -0.150 RESID 205 (S): -2.525 0.075 ----- ----- ----- -1.584 RESID 206 (S): -1.179 -0.589 ----- ----- ----- -0.389 RESID 207 (D): 6.798 ----- ----- ----- ----- 0.906 RESID 209 (N): -2.957 0.212 ----- ----- ----- -0.234 RESID 210 (A): 3.942 -0.363 ----- ----- ----- 0.637 RESID 211 (V): 7.106 0.491 ----- ----- ----- 2.199 RESID 212 (M): -2.014 ----- ----- ----- ----- 0.067 RESID 213 (Y): 5.937 ----- ----- ----- ----- 0.128 RESID 215 (T): -2.141 -0.047 ----- ----- ----- -0.376 RESID 216 (Y): 2.316 ----- ----- ----- ----- -0.383 RESID 217 (G): 2.718 ----- ----- ----- ----- -0.021 RESID 218 (N): 3.584 0.301 ----- ----- ----- -0.539 RESID 219 (G): 3.170 ----- ----- ----- ----- 0.674 RESID 220 (D): -0.703 ----- ----- ----- ----- -0.098 RESID 222 (Q): -3.676 ----- ----- ----- ----- -0.388 RESID 223 (N): 2.501 ----- ----- ----- ----- 0.008 RESID 225 (K): -2.044 0.160 ----- ----- ----- -0.061 RESID 226 (L): -3.068 -0.121 ----- ----- ----- -0.075 RESID 227 (S): 2.951 0.111 ----- ----- ----- 1.038 RESID 228 (Q): ----- 0.596 ----- ----- ----- ----- RESID 229 (D): ----- 0.006 ----- ----- ----- -0.241 RESID 230 (D): 0.945 -0.182 ----- ----- ----- -0.053 RESID 231 (I): 0.297 -0.221 ----- ----- ----- 0.025 RESID 232 (K): -1.054 -0.009 ----- ----- ----- 0.615 RESID 233 (G): -0.359 ----- ----- ----- ----- 0.545 RESID 234 (I): 4.497 ----- ----- ----- ----- 1.204 RESID 235 (Q): 3.112 0.158 ----- ----- ----- 0.382 RESID 236 (K): 3.987 ----- ----- ----- ----- 0.501 RESID 237 (L): -1.465 -0.037 ----- ----- ----- -0.235 RESID 238 (Y): -4.041 0.045 ----- ----- ----- -0.031 RESID 239 (G): 2.148 ----- ----- ----- ----- 0.993 RESID 240 (K): -6.934 0.482 ----- ----- ----- -0.574 RESID 241 (R): 1.764 ----- ----- ----- ----- -0.824 RESID 242 (S): 18.462 ----- ----- ----- ----- 0.687 DATA CS_STAT_INFO N RMS: 3.370 ppm Count: 212 Average Difference: -0.322 +/- 3.363 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 205 Average Difference: 0.013 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.721 ppm Count: 215 Average Difference: -0.103 +/- 0.715 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 126.813 -5.123 RESID 3 (E): H 8.332 8.332 9.034 -0.702 RESID 4 (A): N 124.526 124.526 119.361 5.165 RESID 4 (A): H 8.111 8.111 8.574 -0.463 RESID 5 (G): N 108.229 108.229 104.956 3.273 RESID 5 (G): H 8.286 8.286 7.399 0.887 RESID 6 (G): N 108.867 108.867 108.680 0.187 RESID 6 (G): H 8.239 8.239 7.984 0.255 RESID 7 (M): N 119.984 119.984 119.941 0.043 RESID 7 (M): H 8.044 8.044 7.749 0.295 RESID 8 (S): N 118.771 118.771 119.178 -0.407 RESID 8 (S): HA 4.239 4.239 4.425 -0.186 RESID 8 (S): H 8.738 8.738 8.509 0.229 RESID 9 (E): N 122.551 122.551 129.665 -7.114 RESID 9 (E): HA 4.252 4.252 4.133 0.119 RESID 9 (E): H 8.919 8.919 9.102 -0.183 RESID 10 (L): N 120.638 120.638 118.940 1.698 RESID 10 (L): H 8.017 8.017 7.683 0.334 RESID 11 (Q): N 119.889 119.889 118.267 1.622 RESID 11 (Q): HA 4.134 4.134 4.158 -0.024 RESID 11 (Q): H 7.807 7.807 7.546 0.261 RESID 12 (W): N 120.951 120.951 123.062 -2.111 RESID 12 (W): H 8.202 8.202 8.499 -0.297 RESID 13 (E): N 121.870 121.870 117.719 4.151 RESID 13 (E): H 8.436 8.436 8.137 0.299 RESID 14 (Q): N 120.646 120.646 119.191 1.455 RESID 14 (Q): HA 4.169 4.169 3.841 0.328 RESID 14 (Q): H 8.159 8.159 7.362 0.797 RESID 15 (A): N 123.216 123.216 122.240 0.976 RESID 15 (A): HA 4.338 4.338 3.841 0.497 RESID 15 (A): H 8.355 8.355 7.820 0.535 RESID 16 (Q): N 117.766 117.766 116.385 1.381 RESID 16 (Q): HA 3.705 3.705 3.755 -0.050 RESID 16 (Q): H 8.440 8.440 8.120 0.320 RESID 17 (D): N 120.090 120.090 120.051 0.039 RESID 17 (D): HA 4.463 4.463 4.415 0.048 RESID 17 (D): H 7.899 7.899 7.536 0.363 RESID 18 (Y): N 122.296 122.296 119.117 3.179 RESID 18 (Y): H 8.264 8.264 8.213 0.051 RESID 19 (L): N 117.675 117.675 121.486 -3.811 RESID 19 (L): HA 4.125 4.125 4.119 0.006 RESID 19 (L): H 8.687 8.687 8.181 0.506 RESID 20 (K): N 124.620 124.620 116.493 8.127 RESID 20 (K): HA 4.143 4.143 4.143 -0.000 RESID 20 (K): H 8.790 8.790 7.806 0.984 RESID 21 (R): N 117.608 117.608 115.926 1.682 RESID 21 (R): HA 3.697 3.697 4.169 -0.472 RESID 21 (R): H 7.835 7.835 7.965 -0.130 RESID 22 (F): N 112.136 112.136 117.557 -5.421 RESID 22 (F): H 8.003 8.003 7.542 0.461 RESID 23 (Y): N 116.244 116.244 115.498 0.746 RESID 23 (Y): H 7.678 7.678 7.929 -0.251 RESID 24 (L): N 115.582 115.582 115.198 0.384 RESID 24 (L): HA 4.135 4.135 4.641 -0.506 RESID 24 (L): H 7.238 7.238 7.918 -0.680 RESID 25 (Y): N 119.996 119.996 122.969 -2.973 RESID 25 (Y): HA 4.405 4.405 4.625 -0.220 RESID 25 (Y): H 7.826 7.826 8.484 -0.658 RESID 26 (D): N 129.292 129.292 127.099 2.193 RESID 26 (D): HA 4.461 4.461 4.721 -0.260 RESID 26 (D): H 8.121 8.121 8.226 -0.105 RESID 28 (E): N 122.115 122.115 121.083 1.032 RESID 28 (E): HA 4.281 4.281 4.127 0.154 RESID 28 (E): H 8.262 8.262 8.186 0.076 RESID 29 (T): N 114.171 114.171 113.459 0.712 RESID 29 (T): HA 4.222 4.222 4.122 0.100 RESID 29 (T): H 7.496 7.496 8.234 -0.738 RESID 30 (K): N 123.019 123.019 123.283 -0.264 RESID 30 (K): HA 4.218 4.218 4.108 0.110 RESID 30 (K): H 8.154 8.154 7.304 0.850 RESID 32 (A): N 126.481 126.481 128.729 -2.248 RESID 32 (A): HA 4.250 4.250 4.071 0.179 RESID 32 (A): H 8.424 8.424 8.867 -0.443 RESID 33 (N): N 116.834 116.834 113.924 2.910 RESID 33 (N): HA 4.698 4.698 4.689 0.009 RESID 33 (N): H 8.312 8.312 8.238 0.074 RESID 34 (S): N 116.960 116.960 117.373 -0.413 RESID 34 (S): HA 4.522 4.522 4.308 0.214 RESID 34 (S): H 8.112 8.112 7.807 0.305 RESID 35 (L): N 125.335 125.335 122.483 2.852 RESID 35 (L): HA 3.551 3.551 3.908 -0.357 RESID 35 (L): H 8.324 8.324 8.804 -0.480 RESID 36 (E): N 119.302 119.302 118.615 0.687 RESID 36 (E): HA 3.943 3.943 4.122 -0.179 RESID 36 (E): H 8.239 8.239 7.974 0.265 RESID 37 (A): N 120.683 120.683 121.716 -1.033 RESID 37 (A): HA 4.047 4.047 4.128 -0.081 RESID 37 (A): H 7.898 7.898 7.262 0.636 RESID 38 (K): N 119.470 119.470 119.092 0.378 RESID 38 (K): HA 4.333 4.333 4.061 0.272 RESID 38 (K): H 8.217 8.217 7.905 0.312 RESID 39 (L): N 122.664 122.664 119.609 3.055 RESID 39 (L): HA 3.914 3.914 4.067 -0.153 RESID 39 (L): H 8.658 8.658 8.199 0.459 RESID 40 (K): N 118.301 118.301 118.819 -0.518 RESID 40 (K): HA 4.673 4.673 4.056 0.617 RESID 40 (K): H 8.221 8.221 7.666 0.555 RESID 41 (E): N 121.462 121.462 120.602 0.860 RESID 41 (E): HA 4.068 4.068 4.125 -0.057 RESID 41 (E): H 7.736 7.736 8.021 -0.285 RESID 42 (M): N 123.761 123.761 119.506 4.255 RESID 42 (M): HA 4.046 4.046 4.369 -0.323 RESID 42 (M): H 7.672 7.672 8.229 -0.557 RESID 43 (Q): N 120.035 120.035 118.476 1.559 RESID 43 (Q): HA 3.796 3.796 4.147 -0.351 RESID 43 (Q): H 8.904 8.904 8.045 0.859 RESID 44 (K): N 119.131 119.131 121.378 -2.247 RESID 44 (K): HA 4.052 4.052 4.129 -0.077 RESID 44 (K): H 8.511 8.511 7.789 0.722 RESID 45 (F): N 123.544 123.544 120.584 2.960 RESID 45 (F): HA 3.850 3.850 4.160 -0.310 RESID 45 (F): H 8.438 8.438 8.130 0.308 RESID 46 (F): N 112.789 112.789 114.693 -1.904 RESID 46 (F): HA 4.582 4.582 4.448 0.134 RESID 46 (F): H 8.273 8.273 7.652 0.621 RESID 47 (G): N 110.408 110.408 106.960 3.448 RESID 47 (G): H 7.922 7.922 7.874 0.048 RESID 48 (L): N 121.853 121.853 122.193 -0.340 RESID 48 (L): H 8.747 8.747 7.535 1.212 RESID 49 (P): HA 4.201 4.201 4.386 -0.185 RESID 50 (I): N 127.000 127.000 122.913 4.087 RESID 50 (I): H 8.529 8.529 7.842 0.687 RESID 51 (T): N 116.519 116.519 117.664 -1.145 RESID 51 (T): H 7.980 7.980 8.075 -0.095 RESID 52 (G): N 112.725 112.725 112.749 -0.024 RESID 52 (G): H 9.483 9.483 9.841 -0.358 RESID 53 (M): N 116.735 116.735 119.872 -3.137 RESID 53 (M): HA 4.044 4.044 4.871 -0.827 RESID 53 (M): H 7.969 7.969 7.686 0.283 RESID 54 (L): N 122.602 122.602 124.710 -2.108 RESID 54 (L): HA 3.706 3.706 4.617 -0.911 RESID 54 (L): H 7.926 7.926 8.592 -0.666 RESID 55 (N): N 115.755 115.755 121.239 -5.484 RESID 55 (N): HA 4.740 4.740 4.789 -0.049 RESID 55 (N): H 6.555 6.555 8.853 -2.298 RESID 56 (S): N 121.450 121.450 114.937 6.513 RESID 56 (S): HA 4.662 4.662 4.635 0.027 RESID 56 (S): H 8.205 8.205 8.287 -0.082 RESID 57 (R): N 123.219 123.219 120.920 2.299 RESID 57 (R): HA 4.206 4.206 3.948 0.258 RESID 57 (R): H 7.883 7.883 8.606 -0.723 RESID 58 (V): N 118.843 118.843 117.319 1.524 RESID 58 (V): HA 3.300 3.300 3.748 -0.448 RESID 58 (V): H 7.594 7.594 8.141 -0.547 RESID 59 (I): N 119.212 119.212 118.370 0.842 RESID 59 (I): HA 3.469 3.469 4.126 -0.657 RESID 59 (I): H 7.326 7.326 7.719 -0.393 RESID 60 (E): N 119.544 119.544 121.611 -2.067 RESID 60 (E): H 7.880 7.880 7.654 0.226 RESID 61 (I): N 118.812 118.812 115.815 2.997 RESID 61 (I): HA 3.442 3.442 3.873 -0.431 RESID 61 (I): H 7.217 7.217 7.333 -0.116 RESID 62 (M): N 120.202 120.202 114.476 5.726 RESID 62 (M): HA 3.419 3.419 4.398 -0.979 RESID 62 (M): H 7.820 7.820 7.468 0.352 RESID 63 (Q): N 116.274 116.274 118.540 -2.266 RESID 63 (Q): HA 4.241 4.241 4.213 0.028 RESID 63 (Q): H 7.442 7.442 7.500 -0.058 RESID 64 (K): N 121.450 121.450 120.179 1.271 RESID 64 (K): HA 4.499 4.499 4.416 0.083 RESID 64 (K): H 7.474 7.474 7.900 -0.426 RESID 66 (R): N 113.173 113.173 121.381 -8.208 RESID 66 (R): HA 4.439 4.439 4.811 -0.372 RESID 66 (R): H 8.151 8.151 7.980 0.171 RESID 67 (C): N 121.794 121.794 121.571 0.223 RESID 67 (C): HA 4.420 4.420 4.567 -0.147 RESID 67 (C): H 7.709 7.709 9.100 -1.391 RESID 68 (G): N 116.255 116.255 118.479 -2.224 RESID 68 (G): H 9.707 9.707 9.169 0.538 RESID 69 (V): N 126.541 126.541 115.986 10.555 RESID 69 (V): HA 3.807 3.807 4.616 -0.809 RESID 69 (V): H 9.118 9.118 7.437 1.681 RESID 71 (D): N 119.114 119.114 122.853 -3.739 RESID 71 (D): HA 4.483 4.483 4.385 0.098 RESID 71 (D): H 8.067 8.067 8.530 -0.463 RESID 72 (V): N 112.988 112.988 117.374 -4.386 RESID 72 (V): HA 4.281 4.281 4.235 0.046 RESID 72 (V): H 6.438 6.438 7.444 -1.006 RESID 73 (A): N 125.902 125.902 128.859 -2.957 RESID 73 (A): HA 4.267 4.267 4.124 0.143 RESID 73 (A): H 8.171 8.171 6.664 1.507 RESID 74 (E): N 120.835 120.835 125.896 -5.061 RESID 74 (E): HA 4.083 4.083 4.347 -0.264 RESID 74 (E): H 8.385 8.385 8.345 0.040 RESID 75 (Y): N 121.820 121.820 122.245 -0.425 RESID 75 (Y): HA 4.394 4.394 4.771 -0.377 RESID 75 (Y): H 8.102 8.102 7.794 0.308 RESID 76 (S): N 117.881 117.881 117.518 0.363 RESID 76 (S): H 7.718 7.718 8.705 -0.987 RESID 77 (L): N 123.835 123.835 123.276 0.559 RESID 77 (L): HA 4.092 4.092 4.031 0.061 RESID 77 (L): H 8.033 8.033 8.565 -0.532 RESID 78 (F): N 118.893 118.893 123.241 -4.348 RESID 78 (F): HA 4.845 4.845 4.478 0.367 RESID 78 (F): H 7.822 7.822 7.767 0.055 RESID 79 (P): HA 4.331 4.331 4.200 0.131 RESID 80 (N): N 118.184 118.184 119.823 -1.639 RESID 80 (N): HA 4.680 4.680 4.686 -0.006 RESID 80 (N): H 8.106 8.106 8.136 -0.030 RESID 81 (S): HA 4.636 4.636 4.975 -0.339 RESID 83 (K): N 114.696 114.696 115.147 -0.451 RESID 83 (K): HA 4.223 4.223 4.800 -0.577 RESID 83 (K): H 7.361 7.361 7.604 -0.243 RESID 84 (W): N 122.459 122.459 122.048 0.411 RESID 84 (W): HA 4.003 4.003 4.679 -0.676 RESID 84 (W): H 8.020 8.020 8.581 -0.561 RESID 85 (T): N 113.482 113.482 117.427 -3.945 RESID 85 (T): HA 4.586 4.586 4.348 0.238 RESID 85 (T): H 8.833 8.833 7.738 1.095 RESID 86 (S): N 117.316 117.316 115.845 1.471 RESID 86 (S): HA 4.665 4.665 4.263 0.402 RESID 86 (S): H 7.724 7.724 6.993 0.731 RESID 87 (K): N 120.411 120.411 127.308 -6.897 RESID 87 (K): HA 4.139 4.139 4.281 -0.142 RESID 87 (K): H 8.312 8.312 8.753 -0.441 RESID 88 (V): N 117.674 117.674 111.318 6.356 RESID 88 (V): HA 4.651 4.651 4.598 0.053 RESID 88 (V): H 7.425 7.425 7.257 0.168 RESID 89 (V): N 131.493 131.493 124.125 7.368 RESID 89 (V): HA 4.141 4.141 4.746 -0.605 RESID 89 (V): H 8.574 8.574 8.926 -0.352 RESID 90 (T): N 118.245 118.245 120.132 -1.887 RESID 90 (T): HA 5.627 5.627 5.468 0.159 RESID 90 (T): H 9.021 9.021 8.652 0.369 RESID 91 (Y): N 118.267 118.267 119.230 -0.963 RESID 91 (Y): HA 5.674 5.674 5.367 0.307 RESID 91 (Y): H 8.555 8.555 8.533 0.022 RESID 92 (R): N 120.260 120.260 123.441 -3.181 RESID 92 (R): HA 4.646 4.646 4.923 -0.277 RESID 92 (R): H 8.513 8.513 9.364 -0.851 RESID 93 (I): N 128.361 128.361 126.375 1.986 RESID 93 (I): HA 4.619 4.619 4.596 0.023 RESID 93 (I): H 8.878 8.878 8.955 -0.077 RESID 94 (V): N 126.374 126.374 122.079 4.295 RESID 94 (V): HA 4.000 4.000 4.303 -0.303 RESID 94 (V): H 9.492 9.492 8.511 0.981 RESID 95 (S): N 113.303 113.303 115.281 -1.978 RESID 95 (S): HA 4.705 4.705 4.776 -0.071 RESID 95 (S): H 7.431 7.431 7.607 -0.176 RESID 96 (Y): N 117.054 117.054 118.823 -1.769 RESID 96 (Y): H 8.255 8.255 8.409 -0.154 RESID 98 (R): N 128.445 128.445 123.871 4.574 RESID 98 (R): HA 4.338 4.338 4.456 -0.118 RESID 98 (R): H 8.964 8.964 8.540 0.424 RESID 99 (D): N 120.412 120.412 119.526 0.886 RESID 99 (D): HA 4.335 4.335 4.555 -0.220 RESID 99 (D): H 8.695 8.695 7.773 0.922 RESID 100 (L): N 116.851 116.851 119.859 -3.008 RESID 100 (L): HA 4.933 4.933 4.573 0.360 RESID 100 (L): H 6.902 6.902 7.354 -0.452 RESID 102 (H): HA 4.167 4.167 4.001 0.166 RESID 103 (I): N 115.469 115.469 113.963 1.506 RESID 103 (I): HA 4.173 4.173 3.719 0.454 RESID 103 (I): H 8.296 8.296 8.130 0.166 RESID 104 (T): N 119.413 119.413 117.136 2.277 RESID 104 (T): HA 4.019 4.019 4.118 -0.099 RESID 104 (T): H 6.915 6.915 7.729 -0.814 RESID 105 (V): N 123.232 123.232 122.702 0.530 RESID 105 (V): HA 3.414 3.414 3.376 0.038 RESID 105 (V): H 7.379 7.379 7.391 -0.012 RESID 106 (D): N 120.160 120.160 119.430 0.730 RESID 106 (D): H 8.615 8.615 8.329 0.286 RESID 107 (R): N 121.041 121.041 119.503 1.538 RESID 107 (R): HA 4.090 4.090 4.028 0.062 RESID 107 (R): H 8.372 8.372 7.482 0.890 RESID 108 (L): N 121.644 121.644 120.623 1.021 RESID 108 (L): HA 4.253 4.253 4.024 0.229 RESID 108 (L): H 8.768 8.768 8.561 0.207 RESID 109 (V): N 120.347 120.347 119.129 1.218 RESID 109 (V): HA 3.371 3.371 3.497 -0.126 RESID 109 (V): H 8.762 8.762 8.896 -0.134 RESID 110 (S): N 112.949 112.949 116.405 -3.456 RESID 110 (S): HA 4.270 4.270 3.546 0.724 RESID 110 (S): H 7.605 7.605 7.590 0.015 RESID 111 (K): N 122.434 122.434 122.072 0.362 RESID 111 (K): HA 4.042 4.042 3.920 0.122 RESID 111 (K): H 8.146 8.146 8.360 -0.214 RESID 112 (A): N 124.099 124.099 121.421 2.678 RESID 112 (A): HA 4.077 4.077 3.749 0.328 RESID 112 (A): H 8.270 8.270 7.778 0.492 RESID 113 (L): N 116.251 116.251 117.360 -1.109 RESID 113 (L): HA 3.722 3.722 3.840 -0.118 RESID 113 (L): H 8.019 8.019 7.778 0.241 RESID 114 (N): N 116.659 116.659 117.096 -0.437 RESID 114 (N): HA 4.529 4.529 4.771 -0.242 RESID 114 (N): H 8.197 8.197 8.304 -0.107 RESID 115 (M): N 122.118 122.118 119.767 2.351 RESID 115 (M): HA 4.013 4.013 4.168 -0.155 RESID 115 (M): H 7.918 7.918 7.480 0.438 RESID 116 (W): N 117.117 117.117 117.160 -0.043 RESID 116 (W): HA 4.510 4.510 4.545 -0.035 RESID 116 (W): H 6.773 6.773 7.679 -0.906 RESID 117 (G): N 104.656 104.656 105.578 -0.922 RESID 117 (G): H 9.305 9.305 8.040 1.265 RESID 118 (K): N 118.567 118.567 118.817 -0.250 RESID 118 (K): HA 4.177 4.177 4.389 -0.212 RESID 118 (K): H 7.947 7.947 7.449 0.498 RESID 119 (E): N 113.899 113.899 117.288 -3.389 RESID 119 (E): HA 4.808 4.808 4.381 0.427 RESID 119 (E): H 7.773 7.773 7.757 0.016 RESID 120 (I): N 111.215 111.215 119.744 -8.529 RESID 120 (I): HA 5.321 5.321 4.509 0.812 RESID 120 (I): H 7.528 7.528 7.634 -0.106 RESID 121 (P): HA 4.621 4.621 4.472 0.149 RESID 122 (L): N 121.481 121.481 122.059 -0.578 RESID 122 (L): HA 4.292 4.292 4.448 -0.156 RESID 122 (L): H 6.815 6.815 7.707 -0.892 RESID 123 (H): N 120.769 120.769 124.163 -3.394 RESID 123 (H): HA 4.592 4.592 4.918 -0.326 RESID 123 (H): H 7.709 7.709 8.294 -0.585 RESID 124 (F): N 120.530 120.530 121.054 -0.524 RESID 124 (F): HA 5.812 5.812 5.191 0.621 RESID 124 (F): H 8.306 8.306 7.583 0.723 RESID 125 (R): N 123.891 123.891 122.968 0.923 RESID 125 (R): HA 4.653 4.653 4.813 -0.160 RESID 125 (R): H 8.408 8.408 9.261 -0.853 RESID 126 (K): N 130.178 130.178 124.898 5.280 RESID 126 (K): HA 3.361 3.361 3.881 -0.520 RESID 126 (K): H 8.468 8.468 8.531 -0.063 RESID 127 (V): N 125.180 125.180 125.736 -0.556 RESID 127 (V): HA 4.508 4.508 4.366 0.142 RESID 127 (V): H 8.679 8.679 8.713 -0.034 RESID 128 (V): N 117.584 117.584 119.726 -2.142 RESID 128 (V): HA 4.286 4.286 4.461 -0.175 RESID 128 (V): H 8.469 8.469 8.414 0.055 RESID 129 (W): N 119.805 119.805 120.256 -0.451 RESID 129 (W): HA 4.686 4.686 4.705 -0.019 RESID 129 (W): H 7.447 7.447 7.606 -0.159 RESID 130 (G): N 109.844 109.844 111.019 -1.175 RESID 130 (G): H 8.072 8.072 7.820 0.252 RESID 131 (T): N 116.125 116.125 112.517 3.608 RESID 131 (T): HA 4.123 4.123 4.547 -0.424 RESID 131 (T): H 8.196 8.196 8.248 -0.052 RESID 132 (A): N 129.613 129.613 129.220 0.393 RESID 132 (A): HA 4.511 4.511 4.546 -0.035 RESID 132 (A): H 7.919 7.919 8.242 -0.323 RESID 133 (D): N 123.004 123.004 120.626 2.378 RESID 133 (D): HA 4.442 4.442 4.707 -0.265 RESID 133 (D): H 8.248 8.248 8.650 -0.402 RESID 134 (I): N 125.478 125.478 122.590 2.888 RESID 134 (I): HA 4.093 4.093 4.249 -0.156 RESID 134 (I): H 8.804 8.804 7.731 1.073 RESID 135 (M): N 127.471 127.471 128.515 -1.044 RESID 135 (M): HA 5.194 5.194 5.238 -0.044 RESID 135 (M): H 7.437 7.437 8.515 -1.078 RESID 136 (I): N 125.040 125.040 125.129 -0.089 RESID 136 (I): HA 5.577 5.577 4.773 0.804 RESID 136 (I): H 9.085 9.085 8.861 0.224 RESID 137 (G): N 112.059 112.059 114.668 -2.609 RESID 137 (G): H 8.568 8.568 8.543 0.025 RESID 138 (F): N 119.447 119.447 120.830 -1.383 RESID 138 (F): HA 5.454 5.454 5.309 0.145 RESID 138 (F): H 7.861 7.861 8.992 -1.131 RESID 139 (A): N 123.657 123.657 125.310 -1.653 RESID 139 (A): HA 4.735 4.735 4.654 0.081 RESID 139 (A): H 8.939 8.939 8.878 0.061 RESID 140 (R): N 118.688 118.688 120.726 -2.038 RESID 140 (R): HA 5.074 5.074 4.441 0.633 RESID 140 (R): H 8.563 8.563 8.400 0.163 RESID 141 (G): N 108.964 108.964 108.351 0.613 RESID 141 (G): H 9.018 9.018 8.268 0.750 RESID 143 (H): N 120.218 120.218 112.913 7.305 RESID 143 (H): H 8.998 8.998 7.620 1.378 RESID 145 (D): N 117.684 117.684 120.104 -2.420 RESID 145 (D): HA 4.700 4.700 4.358 0.342 RESID 145 (D): H 7.088 7.088 8.426 -1.338 RESID 146 (S): HA 4.140 4.140 4.348 -0.208 RESID 146 (S): H 8.220 8.220 7.308 0.912 RESID 147 (Y): N 120.867 120.867 122.966 -2.099 RESID 147 (Y): HA 4.788 4.788 4.248 0.540 RESID 147 (Y): H 7.459 7.459 8.637 -1.178 RESID 149 (F): N 120.630 120.630 121.249 -0.619 RESID 149 (F): H 8.018 8.018 8.625 -0.607 RESID 150 (D): N 115.626 115.626 114.869 0.757 RESID 150 (D): HA 4.843 4.843 4.374 0.469 RESID 150 (D): H 7.543 7.543 7.946 -0.403 RESID 151 (G): N 110.700 110.700 107.551 3.149 RESID 151 (G): H 9.074 9.074 8.063 1.011 RESID 152 (P): HA 4.026 4.026 4.522 -0.496 RESID 153 (G): N 118.786 118.786 115.615 3.171 RESID 153 (G): H 11.385 11.385 8.190 3.195 RESID 154 (N): N 120.613 120.613 124.512 -3.899 RESID 154 (N): HA 4.198 4.198 4.368 -0.170 RESID 154 (N): H 9.225 9.225 8.522 0.703 RESID 155 (T): N 118.700 118.700 114.715 3.985 RESID 155 (T): HA 5.542 5.542 3.945 1.597 RESID 155 (T): H 9.519 9.519 8.731 0.788 RESID 156 (L): N 122.765 122.765 123.447 -0.682 RESID 156 (L): HA 4.942 4.942 4.728 0.214 RESID 156 (L): H 8.500 8.500 8.437 0.063 RESID 157 (A): N 115.545 115.545 117.776 -2.231 RESID 157 (A): HA 5.007 5.007 5.002 0.005 RESID 157 (A): H 7.545 7.545 7.541 0.004 RESID 158 (H): N 111.868 111.868 115.760 -3.892 RESID 158 (H): HA 4.617 4.617 4.975 -0.358 RESID 158 (H): H 8.774 8.774 8.858 -0.084 RESID 159 (A): N 118.565 118.565 123.296 -4.731 RESID 159 (A): HA 4.657 4.657 4.467 0.190 RESID 159 (A): H 6.114 6.114 8.205 -2.091 RESID 160 (F): N 118.042 118.042 119.727 -1.685 RESID 160 (F): HA 4.481 4.481 4.654 -0.173 RESID 160 (F): H 7.897 7.897 8.191 -0.294 RESID 161 (A): N 123.548 123.548 125.011 -1.463 RESID 161 (A): HA 4.483 4.483 4.109 0.374 RESID 161 (A): H 8.089 8.089 8.624 -0.535 RESID 162 (P): HA 2.871 2.871 4.375 -1.504 RESID 163 (G): N 107.255 107.255 109.179 -1.924 RESID 163 (G): H 5.992 5.992 7.704 -1.712 RESID 165 (G): H 9.149 9.149 8.016 1.133 RESID 166 (L): HA 4.153 4.153 4.124 0.029 RESID 167 (G): N 103.338 103.338 103.873 -0.535 RESID 167 (G): H 7.774 7.774 7.045 0.729 RESID 168 (G): N 121.031 121.031 109.017 12.014 RESID 168 (G): H 7.685 7.685 8.550 -0.865 RESID 169 (D): N 123.703 123.703 121.746 1.957 RESID 169 (D): H 8.578 8.578 7.847 0.731 RESID 170 (A): N 119.569 119.569 122.038 -2.469 RESID 170 (A): HA 4.704 4.704 4.653 0.051 RESID 170 (A): H 8.371 8.371 8.130 0.241 RESID 171 (H): N 120.286 120.286 120.735 -0.449 RESID 171 (H): HA 5.730 5.730 4.893 0.837 RESID 171 (H): H 8.513 8.513 8.645 -0.132 RESID 172 (F): N 120.919 120.919 123.286 -2.367 RESID 172 (F): H 8.457 8.457 8.364 0.093 RESID 173 (D): N 123.993 123.993 121.413 2.580 RESID 173 (D): HA 3.896 3.896 5.102 -1.206 RESID 173 (D): H 7.915 7.915 9.111 -1.196 RESID 174 (E): N 132.684 132.684 126.524 6.160 RESID 174 (E): H 9.461 9.461 8.415 1.046 RESID 175 (D): N 117.313 117.313 118.750 -1.437 RESID 175 (D): HA 4.797 4.797 4.517 0.280 RESID 175 (D): H 8.756 8.756 8.341 0.415 RESID 176 (E): N 116.511 116.511 118.128 -1.617 RESID 176 (E): H 7.154 7.154 7.806 -0.652 RESID 177 (R): N 121.920 121.920 123.228 -1.308 RESID 177 (R): HA 4.625 4.625 4.257 0.368 RESID 177 (R): H 7.555 7.555 8.293 -0.738 RESID 178 (W): N 129.182 129.182 125.431 3.751 RESID 178 (W): HA 5.113 5.113 5.402 -0.289 RESID 178 (W): H 8.788 8.788 8.525 0.263 RESID 179 (T): N 112.874 112.874 113.980 -1.106 RESID 179 (T): HA 5.015 5.015 4.758 0.257 RESID 179 (T): H 8.946 8.946 8.550 0.396 RESID 180 (D): N 121.969 121.969 123.837 -1.868 RESID 180 (D): HA 4.422 4.422 4.741 -0.319 RESID 180 (D): H 8.478 8.478 8.622 -0.144 RESID 181 (G): N 110.059 110.059 107.264 2.795 RESID 181 (G): H 8.572 8.572 8.537 0.035 RESID 182 (S): N 115.564 115.564 117.028 -1.464 RESID 182 (S): HA 4.599 4.599 4.672 -0.073 RESID 182 (S): H 8.173 8.173 8.279 -0.106 RESID 183 (S): N 117.066 117.066 113.859 3.207 RESID 183 (S): H 7.819 7.819 8.207 -0.388 RESID 184 (L): N 121.954 121.954 122.818 -0.864 RESID 184 (L): HA 4.362 4.362 4.394 -0.032 RESID 184 (L): H 8.104 8.104 7.614 0.490 RESID 185 (G): N 108.989 108.989 104.924 4.065 RESID 185 (G): H 7.954 7.954 7.181 0.773 RESID 186 (I): N 123.084 123.084 120.886 2.198 RESID 186 (I): HA 3.779 3.779 3.096 0.683 RESID 186 (I): H 8.878 8.878 7.650 1.228 RESID 187 (N): N 126.999 126.999 125.503 1.496 RESID 187 (N): HA 4.396 4.396 4.842 -0.446 RESID 187 (N): H 8.575 8.575 8.085 0.490 RESID 188 (F): N 129.819 129.819 127.280 2.539 RESID 188 (F): HA 4.591 4.591 4.648 -0.057 RESID 188 (F): H 9.365 9.365 8.267 1.098 RESID 189 (L): N 119.292 119.292 122.153 -2.861 RESID 189 (L): HA 3.833 3.833 3.742 0.091 RESID 189 (L): H 8.551 8.551 8.758 -0.207 RESID 191 (A): N 120.347 120.347 120.763 -0.416 RESID 191 (A): HA 4.297 4.297 4.039 0.258 RESID 191 (A): H 7.973 7.973 7.988 -0.015 RESID 192 (A): N 121.365 121.365 120.504 0.861 RESID 192 (A): HA 4.017 4.017 3.621 0.396 RESID 192 (A): H 9.258 9.258 8.217 1.041 RESID 193 (T): N 117.027 117.027 111.541 5.486 RESID 193 (T): HA 3.825 3.825 3.629 0.196 RESID 193 (T): H 8.209 8.209 7.745 0.464 RESID 194 (H): N 120.231 120.231 122.481 -2.250 RESID 194 (H): HA 4.233 4.233 4.278 -0.045 RESID 194 (H): H 7.805 7.805 7.587 0.218 RESID 195 (A): N 121.346 121.346 120.547 0.799 RESID 195 (A): HA 4.180 4.180 4.369 -0.189 RESID 195 (A): H 8.693 8.693 7.981 0.712 RESID 196 (L): N 114.951 114.951 115.812 -0.861 RESID 196 (L): HA 4.158 4.158 4.607 -0.449 RESID 196 (L): H 8.714 8.714 7.587 1.127 RESID 197 (G): N 107.954 107.954 107.879 0.075 RESID 197 (G): H 7.540 7.540 7.727 -0.187 RESID 198 (H): N 121.996 121.996 120.468 1.528 RESID 198 (H): HA 4.809 4.809 4.487 0.322 RESID 198 (H): H 7.205 7.205 7.654 -0.449 RESID 199 (S): N 118.570 118.570 115.349 3.221 RESID 199 (S): HA 4.448 4.448 4.254 0.194 RESID 199 (S): H 7.886 7.886 8.557 -0.671 RESID 200 (L): N 114.779 114.779 118.640 -3.861 RESID 200 (L): H 7.106 7.106 7.425 -0.319 RESID 201 (G): N 108.350 108.350 105.130 3.220 RESID 201 (G): H 8.213 8.213 7.820 0.393 RESID 202 (M): N 119.623 119.623 120.609 -0.986 RESID 202 (M): HA 4.484 4.484 4.099 0.385 RESID 202 (M): H 8.189 8.189 7.975 0.214 RESID 203 (G): N 109.770 109.770 107.905 1.865 RESID 203 (G): H 8.413 8.413 8.256 0.157 RESID 204 (H): N 115.793 115.793 116.588 -0.795 RESID 204 (H): HA 5.374 5.374 4.861 0.513 RESID 204 (H): H 8.383 8.383 8.097 0.286 RESID 205 (S): N 115.497 115.497 113.746 1.751 RESID 205 (S): HA 4.721 4.721 4.802 -0.081 RESID 205 (S): H 7.223 7.223 8.408 -1.185 RESID 206 (S): N 119.268 119.268 118.515 0.753 RESID 206 (S): HA 3.721 3.721 4.454 -0.733 RESID 206 (S): H 8.290 8.290 8.598 -0.308 RESID 207 (D): N 126.656 126.656 122.164 4.492 RESID 207 (D): H 8.541 8.541 7.268 1.273 RESID 209 (N): N 115.911 115.911 116.062 -0.151 RESID 209 (N): HA 4.616 4.616 4.803 -0.187 RESID 209 (N): H 8.374 8.374 8.354 0.020 RESID 210 (A): N 124.929 124.929 123.023 1.906 RESID 210 (A): HA 4.154 4.154 4.593 -0.439 RESID 210 (A): H 8.182 8.182 7.232 0.950 RESID 211 (V): N 130.383 130.383 124.174 6.209 RESID 211 (V): HA 4.250 4.250 3.499 0.751 RESID 211 (V): H 11.554 11.554 9.010 2.544 RESID 212 (M): N 113.319 113.319 114.805 -1.486 RESID 212 (M): H 7.741 7.741 8.412 -0.671 RESID 213 (Y): N 130.006 130.006 123.529 6.477 RESID 213 (Y): H 7.899 7.899 7.525 0.374 RESID 215 (T): N 104.747 104.747 110.178 -5.431 RESID 215 (T): HA 4.404 4.404 4.495 -0.091 RESID 215 (T): H 6.402 6.402 7.341 -0.939 RESID 216 (Y): N 124.699 124.699 121.998 2.701 RESID 216 (Y): H 8.341 8.341 8.671 -0.330 RESID 217 (G): N 116.288 116.288 112.315 3.973 RESID 217 (G): H 7.685 7.685 7.095 0.590 RESID 218 (N): N 119.920 119.920 118.539 1.381 RESID 218 (N): HA 4.620 4.620 4.274 0.346 RESID 218 (N): H 8.221 8.221 8.784 -0.563 RESID 219 (G): N 109.601 109.601 109.046 0.555 RESID 219 (G): H 8.072 8.072 8.032 0.040 RESID 220 (D): N 123.006 123.006 122.863 0.143 RESID 220 (D): H 8.280 8.280 7.875 0.405 RESID 222 (Q): N 116.642 116.642 124.527 -7.885 RESID 222 (Q): H 8.215 8.215 8.833 -0.618 RESID 223 (N): N 118.361 118.361 116.064 2.297 RESID 223 (N): H 7.970 7.970 8.072 -0.102 RESID 225 (K): N 122.215 122.215 126.034 -3.819 RESID 225 (K): HA 4.416 4.416 4.270 0.146 RESID 225 (K): H 7.656 7.656 7.856 -0.200 RESID 226 (L): N 119.165 119.165 122.197 -3.032 RESID 226 (L): HA 4.088 4.088 4.491 -0.403 RESID 226 (L): H 7.984 7.984 8.122 -0.138 RESID 227 (S): N 120.520 120.520 119.800 0.720 RESID 227 (S): HA 4.676 4.676 4.639 0.037 RESID 227 (S): H 9.646 9.646 9.391 0.255 RESID 228 (Q): HA 4.674 4.674 4.221 0.453 RESID 229 (D): HA 4.374 4.374 4.577 -0.203 RESID 229 (D): H 8.113 8.113 8.278 -0.165 RESID 230 (D): N 119.878 119.878 121.151 -1.273 RESID 230 (D): HA 4.338 4.338 4.494 -0.156 RESID 230 (D): H 7.397 7.397 7.776 -0.379 RESID 231 (I): N 120.389 120.389 119.402 0.987 RESID 231 (I): HA 3.655 3.655 3.714 -0.059 RESID 231 (I): H 8.100 8.100 7.572 0.528 RESID 232 (K): N 119.084 119.084 116.971 2.113 RESID 232 (K): HA 4.095 4.095 4.339 -0.244 RESID 232 (K): H 8.581 8.581 7.603 0.978 RESID 233 (G): N 106.424 106.424 106.997 -0.573 RESID 233 (G): H 8.061 8.061 7.644 0.417 RESID 234 (I): N 125.166 125.166 122.731 2.435 RESID 234 (I): H 8.517 8.517 7.232 1.285 RESID 235 (Q): N 122.969 122.969 119.182 3.787 RESID 235 (Q): HA 4.381 4.381 2.504 1.877 RESID 235 (Q): H 8.291 8.291 8.466 -0.175 RESID 236 (K): N 123.770 123.770 118.562 5.208 RESID 236 (K): H 8.035 8.035 7.981 0.054 RESID 237 (L): N 116.854 116.854 119.408 -2.554 RESID 237 (L): HA 3.959 3.959 4.185 -0.226 RESID 237 (L): H 6.886 6.886 7.492 -0.606 RESID 238 (Y): N 112.132 112.132 112.891 -0.759 RESID 238 (Y): HA 4.626 4.626 4.775 -0.149 RESID 238 (Y): H 7.459 7.459 7.386 0.073 RESID 239 (G): N 110.898 110.898 109.809 1.089 RESID 239 (G): H 8.442 8.442 7.810 0.632 RESID 240 (K): N 114.400 114.400 122.519 -8.119 RESID 240 (K): HA 4.804 4.804 4.467 0.337 RESID 240 (K): H 7.865 7.865 8.380 -0.515 RESID 241 (R): N 123.851 123.851 124.400 -0.549 RESID 241 (R): H 7.760 7.760 8.610 -0.850 RESID 242 (S): N 135.647 135.647 115.125 20.522 RESID 242 (S): H 9.158 9.158 8.698 0.460 N HA C CA CB H RESID 4 (A): 5.165 ----- ----- ----- ----- -0.463 RESID 5 (G): 3.273 ----- ----- ----- ----- 0.887 RESID 6 (G): 0.187 ----- ----- ----- ----- 0.255 RESID 7 (M): 0.043 ----- ----- ----- ----- 0.295 RESID 8 (S): -0.407 -0.186 ----- ----- ----- 0.229 RESID 9 (E): -7.114 0.119 ----- ----- ----- -0.183 RESID 10 (L): 1.698 ----- ----- ----- ----- 0.334 RESID 11 (Q): 1.622 -0.024 ----- ----- ----- 0.261 RESID 12 (W): -2.111 ----- ----- ----- ----- -0.297 RESID 13 (E): 4.151 ----- ----- ----- ----- 0.299 RESID 14 (Q): 1.455 0.328 ----- ----- ----- 0.797 RESID 15 (A): 0.976 0.497 ----- ----- ----- 0.535 RESID 16 (Q): 1.381 -0.050 ----- ----- ----- 0.320 RESID 17 (D): 0.039 0.048 ----- ----- ----- 0.363 RESID 18 (Y): 3.179 ----- ----- ----- ----- 0.051 RESID 19 (L): -3.811 0.006 ----- ----- ----- 0.506 RESID 20 (K): 8.127 -0.000 ----- ----- ----- 0.984 RESID 21 (R): 1.682 -0.472 ----- ----- ----- -0.130 RESID 22 (F): -5.421 ----- ----- ----- ----- 0.461 RESID 23 (Y): 0.746 ----- ----- ----- ----- -0.251 RESID 24 (L): 0.384 -0.506 ----- ----- ----- -0.680 RESID 25 (Y): -2.973 -0.220 ----- ----- ----- -0.658 RESID 26 (D): 2.193 -0.260 ----- ----- ----- -0.105 RESID 28 (E): 1.032 0.154 ----- ----- ----- 0.076 RESID 29 (T): 0.712 0.100 ----- ----- ----- -0.738 RESID 30 (K): -0.264 0.110 ----- ----- ----- 0.850 RESID 32 (A): -2.248 0.179 ----- ----- ----- -0.443 RESID 33 (N): 2.910 0.009 ----- ----- ----- 0.074 RESID 34 (S): -0.413 0.214 ----- ----- ----- 0.305 RESID 35 (L): 2.852 -0.357 ----- ----- ----- -0.480 RESID 36 (E): 0.687 -0.179 ----- ----- ----- 0.265 RESID 37 (A): -1.033 -0.081 ----- ----- ----- 0.636 RESID 38 (K): 0.378 0.272 ----- ----- ----- 0.312 RESID 39 (L): 3.055 -0.153 ----- ----- ----- 0.459 RESID 40 (K): -0.518 0.617 ----- ----- ----- 0.555 RESID 41 (E): 0.860 -0.057 ----- ----- ----- -0.285 RESID 42 (M): 4.255 -0.323 ----- ----- ----- -0.557 RESID 43 (Q): 1.559 -0.351 ----- ----- ----- 0.859 RESID 44 (K): -2.247 -0.077 ----- ----- ----- 0.722 RESID 45 (F): 2.960 -0.310 ----- ----- ----- 0.308 RESID 46 (F): -1.904 0.134 ----- ----- ----- 0.621 RESID 47 (G): 3.448 ----- ----- ----- ----- 0.048 RESID 48 (L): -0.340 ----- ----- ----- ----- 1.212 RESID 49 (P): ----- -0.185 ----- ----- ----- ----- RESID 50 (I): 4.087 ----- ----- ----- ----- 0.687 RESID 51 (T): -1.145 ----- ----- ----- ----- -0.095 RESID 52 (G): -0.024 ----- ----- ----- ----- -0.358 RESID 53 (M): -3.137 -0.827 ----- ----- ----- 0.283 RESID 54 (L): -2.108 -0.911 ----- ----- ----- -0.666 RESID 55 (N): -5.484 -0.049 ----- ----- ----- -2.298 RESID 56 (S): 6.513 0.027 ----- ----- ----- -0.082 RESID 57 (R): 2.299 0.258 ----- ----- ----- -0.723 RESID 58 (V): 1.524 -0.448 ----- ----- ----- -0.547 RESID 59 (I): 0.842 -0.657 ----- ----- ----- -0.393 RESID 60 (E): -2.067 ----- ----- ----- ----- 0.226 RESID 61 (I): 2.997 -0.431 ----- ----- ----- -0.116 RESID 62 (M): 5.726 -0.979 ----- ----- ----- 0.352 RESID 63 (Q): -2.266 0.028 ----- ----- ----- -0.058 RESID 64 (K): 1.271 0.083 ----- ----- ----- -0.426 RESID 66 (R): -8.208 -0.372 ----- ----- ----- 0.171 RESID 67 (C): 0.223 -0.147 ----- ----- ----- -1.391 RESID 68 (G): -2.224 ----- ----- ----- ----- 0.538 RESID 69 (V): 10.555 -0.809 ----- ----- ----- 1.681 RESID 71 (D): -3.739 0.098 ----- ----- ----- -0.463 RESID 72 (V): -4.386 0.046 ----- ----- ----- -1.006 RESID 73 (A): -2.957 0.143 ----- ----- ----- 1.507 RESID 74 (E): -5.061 -0.264 ----- ----- ----- 0.040 RESID 75 (Y): -0.425 -0.377 ----- ----- ----- 0.308 RESID 76 (S): 0.363 ----- ----- ----- ----- -0.987 RESID 77 (L): 0.559 0.061 ----- ----- ----- -0.532 RESID 78 (F): -4.348 0.367 ----- ----- ----- 0.055 RESID 79 (P): ----- 0.131 ----- ----- ----- ----- RESID 80 (N): -1.639 -0.006 ----- ----- ----- -0.030 RESID 81 (S): ----- -0.339 ----- ----- ----- ----- RESID 83 (K): -0.451 -0.577 ----- ----- ----- -0.243 RESID 84 (W): 0.411 -0.676 ----- ----- ----- -0.561 RESID 85 (T): -3.945 0.238 ----- ----- ----- 1.095 RESID 86 (S): 1.471 0.402 ----- ----- ----- 0.731 RESID 87 (K): -6.897 -0.142 ----- ----- ----- -0.441 RESID 88 (V): 6.356 0.053 ----- ----- ----- 0.168 RESID 89 (V): 7.368 -0.605 ----- ----- ----- -0.352 RESID 90 (T): -1.887 0.159 ----- ----- ----- 0.369 RESID 91 (Y): -0.963 0.307 ----- ----- ----- 0.022 RESID 92 (R): -3.181 -0.277 ----- ----- ----- -0.851 RESID 93 (I): 1.986 0.023 ----- ----- ----- -0.077 RESID 94 (V): 4.295 -0.303 ----- ----- ----- 0.981 RESID 95 (S): -1.978 -0.071 ----- ----- ----- -0.176 RESID 96 (Y): -1.769 ----- ----- ----- ----- -0.154 RESID 98 (R): 4.574 -0.118 ----- ----- ----- 0.424 RESID 99 (D): 0.886 -0.220 ----- ----- ----- 0.922 RESID 100 (L): -3.008 0.360 ----- ----- ----- -0.452 RESID 102 (H): ----- 0.166 ----- ----- ----- ----- RESID 103 (I): 1.506 0.454 ----- ----- ----- 0.166 RESID 104 (T): 2.277 -0.099 ----- ----- ----- -0.814 RESID 105 (V): 0.530 0.038 ----- ----- ----- -0.012 RESID 106 (D): 0.730 ----- ----- ----- ----- 0.286 RESID 107 (R): 1.538 0.062 ----- ----- ----- 0.890 RESID 108 (L): 1.021 0.229 ----- ----- ----- 0.207 RESID 109 (V): 1.218 -0.126 ----- ----- ----- -0.134 RESID 110 (S): -3.456 0.724 ----- ----- ----- 0.015 RESID 111 (K): 0.362 0.122 ----- ----- ----- -0.214 RESID 112 (A): 2.678 0.328 ----- ----- ----- 0.492 RESID 113 (L): -1.109 -0.118 ----- ----- ----- 0.241 RESID 114 (N): -0.437 -0.242 ----- ----- ----- -0.107 RESID 115 (M): 2.351 -0.155 ----- ----- ----- 0.438 RESID 116 (W): -0.043 -0.035 ----- ----- ----- -0.906 RESID 117 (G): -0.922 ----- ----- ----- ----- 1.265 RESID 118 (K): -0.250 -0.212 ----- ----- ----- 0.498 RESID 119 (E): -3.389 0.427 ----- ----- ----- 0.016 RESID 120 (I): -8.529 0.812 ----- ----- ----- -0.106 RESID 121 (P): ----- 0.149 ----- ----- ----- ----- RESID 122 (L): -0.578 -0.156 ----- ----- ----- -0.892 RESID 123 (H): -3.394 -0.326 ----- ----- ----- -0.585 RESID 124 (F): -0.524 0.621 ----- ----- ----- 0.723 RESID 125 (R): 0.923 -0.160 ----- ----- ----- -0.853 RESID 126 (K): 5.280 -0.520 ----- ----- ----- -0.063 RESID 127 (V): -0.556 0.142 ----- ----- ----- -0.034 RESID 128 (V): -2.142 -0.175 ----- ----- ----- 0.055 RESID 129 (W): -0.451 -0.019 ----- ----- ----- -0.159 RESID 130 (G): -1.175 ----- ----- ----- ----- 0.252 RESID 131 (T): 3.608 -0.424 ----- ----- ----- -0.052 RESID 132 (A): 0.393 -0.035 ----- ----- ----- -0.323 RESID 133 (D): 2.378 -0.265 ----- ----- ----- -0.402 RESID 134 (I): 2.888 -0.156 ----- ----- ----- 1.073 RESID 135 (M): -1.044 -0.044 ----- ----- ----- -1.078 RESID 136 (I): -0.089 0.804 ----- ----- ----- 0.224 RESID 137 (G): -2.609 ----- ----- ----- ----- 0.025 RESID 138 (F): -1.383 0.145 ----- ----- ----- -1.131 RESID 139 (A): -1.653 0.081 ----- ----- ----- 0.061 RESID 140 (R): -2.038 0.633 ----- ----- ----- 0.163 RESID 141 (G): 0.613 ----- ----- ----- ----- 0.750 RESID 143 (H): 7.305 ----- ----- ----- ----- 1.378 RESID 145 (D): -2.420 0.342 ----- ----- ----- -1.338 RESID 146 (S): ----- -0.208 ----- ----- ----- 0.912 RESID 147 (Y): -2.099 0.540 ----- ----- ----- -1.178 RESID 149 (F): -0.619 ----- ----- ----- ----- -0.607 RESID 150 (D): 0.757 0.469 ----- ----- ----- -0.403 RESID 151 (G): 3.149 ----- ----- ----- ----- 1.011 RESID 152 (P): ----- -0.496 ----- ----- ----- ----- RESID 153 (G): 3.171 ----- ----- ----- ----- 3.195 RESID 154 (N): -3.899 -0.170 ----- ----- ----- 0.703 RESID 155 (T): 3.985 1.597 ----- ----- ----- 0.788 RESID 156 (L): -0.682 0.214 ----- ----- ----- 0.063 RESID 157 (A): -2.231 0.005 ----- ----- ----- 0.004 RESID 158 (H): -3.892 -0.358 ----- ----- ----- -0.084 RESID 159 (A): -4.731 0.190 ----- ----- ----- -2.091 RESID 160 (F): -1.685 -0.173 ----- ----- ----- -0.294 RESID 161 (A): -1.463 0.374 ----- ----- ----- -0.535 RESID 162 (P): ----- -1.504 ----- ----- ----- ----- RESID 163 (G): -1.924 ----- ----- ----- ----- -1.712 RESID 165 (G): ----- ----- ----- ----- ----- 1.133 RESID 166 (L): ----- 0.029 ----- ----- ----- ----- RESID 167 (G): -0.535 ----- ----- ----- ----- 0.729 RESID 168 (G): 12.014 ----- ----- ----- ----- -0.865 RESID 169 (D): 1.957 ----- ----- ----- ----- 0.731 RESID 170 (A): -2.469 0.051 ----- ----- ----- 0.241 RESID 171 (H): -0.449 0.837 ----- ----- ----- -0.132 RESID 172 (F): -2.367 ----- ----- ----- ----- 0.093 RESID 173 (D): 2.580 -1.206 ----- ----- ----- -1.196 RESID 174 (E): 6.160 ----- ----- ----- ----- 1.046 RESID 175 (D): -1.437 0.280 ----- ----- ----- 0.415 RESID 176 (E): -1.617 ----- ----- ----- ----- -0.652 RESID 177 (R): -1.308 0.368 ----- ----- ----- -0.738 RESID 178 (W): 3.751 -0.289 ----- ----- ----- 0.263 RESID 179 (T): -1.106 0.257 ----- ----- ----- 0.396 RESID 180 (D): -1.868 -0.319 ----- ----- ----- -0.144 RESID 181 (G): 2.795 ----- ----- ----- ----- 0.035 RESID 182 (S): -1.464 -0.073 ----- ----- ----- -0.106 RESID 183 (S): 3.207 ----- ----- ----- ----- -0.388 RESID 184 (L): -0.864 -0.032 ----- ----- ----- 0.490 RESID 185 (G): 4.065 ----- ----- ----- ----- 0.773 RESID 186 (I): 2.198 0.683 ----- ----- ----- 1.228 RESID 187 (N): 1.496 -0.446 ----- ----- ----- 0.490 RESID 188 (F): 2.539 -0.057 ----- ----- ----- 1.098 RESID 189 (L): -2.861 0.091 ----- ----- ----- -0.207 RESID 191 (A): -0.416 0.258 ----- ----- ----- -0.015 RESID 192 (A): 0.861 0.396 ----- ----- ----- 1.041 RESID 193 (T): 5.486 0.196 ----- ----- ----- 0.464 RESID 194 (H): -2.250 -0.045 ----- ----- ----- 0.218 RESID 195 (A): 0.799 -0.189 ----- ----- ----- 0.712 RESID 196 (L): -0.861 -0.449 ----- ----- ----- 1.127 RESID 197 (G): 0.075 ----- ----- ----- ----- -0.187 RESID 198 (H): 1.528 0.322 ----- ----- ----- -0.449 RESID 199 (S): 3.221 0.194 ----- ----- ----- -0.671 RESID 200 (L): -3.861 ----- ----- ----- ----- -0.319 RESID 201 (G): 3.220 ----- ----- ----- ----- 0.393 RESID 202 (M): -0.986 0.385 ----- ----- ----- 0.214 RESID 203 (G): 1.865 ----- ----- ----- ----- 0.157 RESID 204 (H): -0.795 0.513 ----- ----- ----- 0.286 RESID 205 (S): 1.751 -0.081 ----- ----- ----- -1.185 RESID 206 (S): 0.753 -0.733 ----- ----- ----- -0.308 RESID 207 (D): 4.492 ----- ----- ----- ----- 1.273 RESID 209 (N): -0.151 -0.187 ----- ----- ----- 0.020 RESID 210 (A): 1.906 -0.439 ----- ----- ----- 0.950 RESID 211 (V): 6.209 0.751 ----- ----- ----- 2.544 RESID 212 (M): -1.486 ----- ----- ----- ----- -0.671 RESID 213 (Y): 6.477 ----- ----- ----- ----- 0.374 RESID 215 (T): -5.431 -0.091 ----- ----- ----- -0.939 RESID 216 (Y): 2.701 ----- ----- ----- ----- -0.330 RESID 217 (G): 3.973 ----- ----- ----- ----- 0.590 RESID 218 (N): 1.381 0.346 ----- ----- ----- -0.563 RESID 219 (G): 0.555 ----- ----- ----- ----- 0.040 RESID 220 (D): 0.143 ----- ----- ----- ----- 0.405 RESID 222 (Q): -7.885 ----- ----- ----- ----- -0.618 RESID 223 (N): 2.297 ----- ----- ----- ----- -0.102 RESID 225 (K): -3.819 0.146 ----- ----- ----- -0.200 RESID 226 (L): -3.032 -0.403 ----- ----- ----- -0.138 RESID 227 (S): 0.720 0.037 ----- ----- ----- 0.255 RESID 228 (Q): ----- 0.453 ----- ----- ----- ----- RESID 229 (D): ----- -0.203 ----- ----- ----- -0.165 RESID 230 (D): -1.273 -0.156 ----- ----- ----- -0.379 RESID 231 (I): 0.987 -0.059 ----- ----- ----- 0.528 RESID 232 (K): 2.113 -0.244 ----- ----- ----- 0.978 RESID 233 (G): -0.573 ----- ----- ----- ----- 0.417 RESID 234 (I): 2.435 ----- ----- ----- ----- 1.285 RESID 235 (Q): 3.787 1.877 ----- ----- ----- -0.175 RESID 236 (K): 5.208 ----- ----- ----- ----- 0.054 RESID 237 (L): -2.554 -0.226 ----- ----- ----- -0.606 RESID 238 (Y): -0.759 -0.149 ----- ----- ----- 0.073 RESID 239 (G): 1.089 ----- ----- ----- ----- 0.632 RESID 240 (K): -8.119 0.337 ----- ----- ----- -0.515 RESID 241 (R): -0.549 ----- ----- ----- ----- -0.850 RESID 242 (S): 20.522 ----- ----- ----- ----- 0.460 DATA CS_STAT_INFO N RMS: 3.505 ppm Count: 212 Average Difference: -0.328 +/- 3.498 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 205 Average Difference: 0.013 +/- 0.425 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.708 ppm Count: 215 Average Difference: -0.073 +/- 0.706 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 127.050 -5.360 RESID 3 (E): H 8.332 8.332 8.739 -0.407 RESID 4 (A): N 124.526 124.526 119.531 4.995 RESID 4 (A): H 8.111 8.111 8.197 -0.086 RESID 5 (G): N 108.229 108.229 103.017 5.212 RESID 5 (G): H 8.286 8.286 7.889 0.397 RESID 6 (G): N 108.867 108.867 107.936 0.931 RESID 6 (G): H 8.239 8.239 7.521 0.718 RESID 7 (M): N 119.984 119.984 119.452 0.532 RESID 7 (M): H 8.044 8.044 7.268 0.776 RESID 8 (S): N 118.771 118.771 118.672 0.099 RESID 8 (S): HA 4.239 4.239 4.415 -0.176 RESID 8 (S): H 8.738 8.738 8.498 0.240 RESID 9 (E): N 122.551 122.551 129.270 -6.719 RESID 9 (E): HA 4.252 4.252 4.293 -0.041 RESID 9 (E): H 8.919 8.919 8.990 -0.071 RESID 10 (L): N 120.638 120.638 120.986 -0.348 RESID 10 (L): H 8.017 8.017 7.628 0.389 RESID 11 (Q): N 119.889 119.889 118.504 1.385 RESID 11 (Q): HA 4.134 4.134 4.012 0.122 RESID 11 (Q): H 7.807 7.807 7.859 -0.052 RESID 12 (W): N 120.951 120.951 121.897 -0.946 RESID 12 (W): H 8.202 8.202 8.739 -0.537 RESID 13 (E): N 121.870 121.870 119.122 2.748 RESID 13 (E): H 8.436 8.436 7.842 0.594 RESID 14 (Q): N 120.646 120.646 118.698 1.948 RESID 14 (Q): HA 4.169 4.169 3.811 0.358 RESID 14 (Q): H 8.159 8.159 8.138 0.021 RESID 15 (A): N 123.216 123.216 122.547 0.669 RESID 15 (A): HA 4.338 4.338 4.027 0.311 RESID 15 (A): H 8.355 8.355 8.515 -0.160 RESID 16 (Q): N 117.766 117.766 116.680 1.086 RESID 16 (Q): HA 3.705 3.705 3.911 -0.206 RESID 16 (Q): H 8.440 8.440 7.906 0.534 RESID 17 (D): N 120.090 120.090 121.113 -1.023 RESID 17 (D): HA 4.463 4.463 4.328 0.135 RESID 17 (D): H 7.899 7.899 8.105 -0.206 RESID 18 (Y): N 122.296 122.296 117.394 4.902 RESID 18 (Y): H 8.264 8.264 8.091 0.173 RESID 19 (L): N 117.675 117.675 118.585 -0.910 RESID 19 (L): HA 4.125 4.125 4.268 -0.143 RESID 19 (L): H 8.687 8.687 7.763 0.924 RESID 20 (K): N 124.620 124.620 119.107 5.513 RESID 20 (K): HA 4.143 4.143 4.347 -0.204 RESID 20 (K): H 8.790 8.790 7.984 0.806 RESID 21 (R): N 117.608 117.608 116.998 0.610 RESID 21 (R): HA 3.697 3.697 4.253 -0.556 RESID 21 (R): H 7.835 7.835 8.149 -0.314 RESID 22 (F): N 112.136 112.136 116.843 -4.707 RESID 22 (F): H 8.003 8.003 7.397 0.606 RESID 23 (Y): N 116.244 116.244 115.442 0.802 RESID 23 (Y): H 7.678 7.678 7.889 -0.211 RESID 24 (L): N 115.582 115.582 116.252 -0.670 RESID 24 (L): HA 4.135 4.135 4.640 -0.505 RESID 24 (L): H 7.238 7.238 8.228 -0.990 RESID 25 (Y): N 119.996 119.996 123.840 -3.844 RESID 25 (Y): HA 4.405 4.405 4.520 -0.115 RESID 25 (Y): H 7.826 7.826 8.538 -0.712 RESID 26 (D): N 129.292 129.292 127.444 1.848 RESID 26 (D): HA 4.461 4.461 4.552 -0.091 RESID 26 (D): H 8.121 8.121 8.092 0.029 RESID 28 (E): N 122.115 122.115 120.832 1.283 RESID 28 (E): HA 4.281 4.281 4.258 0.023 RESID 28 (E): H 8.262 8.262 7.757 0.505 RESID 29 (T): N 114.171 114.171 114.551 -0.380 RESID 29 (T): HA 4.222 4.222 4.319 -0.097 RESID 29 (T): H 7.496 7.496 7.438 0.058 RESID 30 (K): N 123.019 123.019 123.445 -0.426 RESID 30 (K): HA 4.218 4.218 4.273 -0.055 RESID 30 (K): H 8.154 8.154 7.218 0.936 RESID 32 (A): N 126.481 126.481 124.746 1.735 RESID 32 (A): HA 4.250 4.250 3.937 0.313 RESID 32 (A): H 8.424 8.424 8.648 -0.224 RESID 33 (N): N 116.834 116.834 116.328 0.506 RESID 33 (N): HA 4.698 4.698 4.572 0.126 RESID 33 (N): H 8.312 8.312 8.575 -0.263 RESID 34 (S): N 116.960 116.960 117.395 -0.435 RESID 34 (S): HA 4.522 4.522 4.202 0.320 RESID 34 (S): H 8.112 8.112 7.950 0.162 RESID 35 (L): N 125.335 125.335 121.695 3.640 RESID 35 (L): HA 3.551 3.551 4.018 -0.467 RESID 35 (L): H 8.324 8.324 8.563 -0.239 RESID 36 (E): N 119.302 119.302 120.161 -0.859 RESID 36 (E): HA 3.943 3.943 4.107 -0.164 RESID 36 (E): H 8.239 8.239 8.851 -0.612 RESID 37 (A): N 120.683 120.683 121.198 -0.515 RESID 37 (A): HA 4.047 4.047 4.142 -0.095 RESID 37 (A): H 7.898 7.898 8.164 -0.266 RESID 38 (K): N 119.470 119.470 119.712 -0.242 RESID 38 (K): HA 4.333 4.333 4.171 0.162 RESID 38 (K): H 8.217 8.217 7.476 0.741 RESID 39 (L): N 122.664 122.664 120.588 2.076 RESID 39 (L): HA 3.914 3.914 4.017 -0.103 RESID 39 (L): H 8.658 8.658 8.506 0.152 RESID 40 (K): N 118.301 118.301 118.934 -0.633 RESID 40 (K): HA 4.673 4.673 4.144 0.529 RESID 40 (K): H 8.221 8.221 8.457 -0.236 RESID 41 (E): N 121.462 121.462 120.106 1.356 RESID 41 (E): HA 4.068 4.068 4.175 -0.107 RESID 41 (E): H 7.736 7.736 7.730 0.006 RESID 42 (M): N 123.761 123.761 118.614 5.147 RESID 42 (M): HA 4.046 4.046 4.249 -0.203 RESID 42 (M): H 7.672 7.672 8.342 -0.670 RESID 43 (Q): N 120.035 120.035 118.342 1.693 RESID 43 (Q): HA 3.796 3.796 4.264 -0.468 RESID 43 (Q): H 8.904 8.904 7.988 0.916 RESID 44 (K): N 119.131 119.131 122.130 -2.999 RESID 44 (K): HA 4.052 4.052 4.117 -0.065 RESID 44 (K): H 8.511 8.511 8.141 0.370 RESID 45 (F): N 123.544 123.544 117.248 6.296 RESID 45 (F): HA 3.850 3.850 4.192 -0.342 RESID 45 (F): H 8.438 8.438 8.535 -0.097 RESID 46 (F): N 112.789 112.789 115.594 -2.805 RESID 46 (F): HA 4.582 4.582 4.785 -0.203 RESID 46 (F): H 8.273 8.273 7.936 0.337 RESID 47 (G): N 110.408 110.408 106.940 3.468 RESID 47 (G): H 7.922 7.922 7.522 0.400 RESID 48 (L): N 121.853 121.853 121.857 -0.004 RESID 48 (L): H 8.747 8.747 7.670 1.077 RESID 49 (P): HA 4.201 4.201 4.378 -0.177 RESID 50 (I): N 127.000 127.000 122.408 4.592 RESID 50 (I): H 8.529 8.529 7.852 0.677 RESID 51 (T): N 116.519 116.519 117.410 -0.891 RESID 51 (T): H 7.980 7.980 8.067 -0.087 RESID 52 (G): N 112.725 112.725 110.958 1.767 RESID 52 (G): H 9.483 9.483 9.824 -0.341 RESID 53 (M): N 116.735 116.735 116.393 0.342 RESID 53 (M): HA 4.044 4.044 4.929 -0.885 RESID 53 (M): H 7.969 7.969 7.461 0.508 RESID 54 (L): N 122.602 122.602 124.059 -1.457 RESID 54 (L): HA 3.706 3.706 4.584 -0.878 RESID 54 (L): H 7.926 7.926 8.685 -0.759 RESID 55 (N): N 115.755 115.755 120.754 -4.999 RESID 55 (N): HA 4.740 4.740 4.826 -0.086 RESID 55 (N): H 6.555 6.555 8.741 -2.186 RESID 56 (S): N 121.450 121.450 116.129 5.321 RESID 56 (S): HA 4.662 4.662 4.624 0.038 RESID 56 (S): H 8.205 8.205 8.069 0.136 RESID 57 (R): N 123.219 123.219 120.658 2.561 RESID 57 (R): HA 4.206 4.206 4.023 0.183 RESID 57 (R): H 7.883 7.883 8.566 -0.682 RESID 58 (V): N 118.843 118.843 117.456 1.387 RESID 58 (V): HA 3.300 3.300 2.774 0.526 RESID 58 (V): H 7.594 7.594 7.886 -0.292 RESID 59 (I): N 119.212 119.212 117.283 1.929 RESID 59 (I): HA 3.469 3.469 3.713 -0.244 RESID 59 (I): H 7.326 7.326 7.498 -0.172 RESID 60 (E): N 119.544 119.544 119.968 -0.424 RESID 60 (E): H 7.880 7.880 7.627 0.253 RESID 61 (I): N 118.812 118.812 114.885 3.927 RESID 61 (I): HA 3.442 3.442 3.821 -0.379 RESID 61 (I): H 7.217 7.217 7.408 -0.191 RESID 62 (M): N 120.202 120.202 116.301 3.901 RESID 62 (M): HA 3.419 3.419 4.131 -0.712 RESID 62 (M): H 7.820 7.820 7.048 0.772 RESID 63 (Q): N 116.274 116.274 116.516 -0.242 RESID 63 (Q): HA 4.241 4.241 4.178 0.063 RESID 63 (Q): H 7.442 7.442 7.310 0.132 RESID 64 (K): N 121.450 121.450 118.902 2.548 RESID 64 (K): HA 4.499 4.499 4.546 -0.047 RESID 64 (K): H 7.474 7.474 7.064 0.410 RESID 66 (R): N 113.173 113.173 120.284 -7.111 RESID 66 (R): HA 4.439 4.439 4.741 -0.302 RESID 66 (R): H 8.151 8.151 7.981 0.170 RESID 67 (C): N 121.794 121.794 120.567 1.227 RESID 67 (C): HA 4.420 4.420 4.670 -0.250 RESID 67 (C): H 7.709 7.709 8.949 -1.240 RESID 68 (G): N 116.255 116.255 115.117 1.138 RESID 68 (G): H 9.707 9.707 8.351 1.356 RESID 69 (V): N 126.541 126.541 115.362 11.179 RESID 69 (V): HA 3.807 3.807 4.661 -0.854 RESID 69 (V): H 9.118 9.118 7.420 1.698 RESID 71 (D): N 119.114 119.114 121.369 -2.255 RESID 71 (D): HA 4.483 4.483 4.304 0.179 RESID 71 (D): H 8.067 8.067 8.545 -0.478 RESID 72 (V): N 112.988 112.988 116.578 -3.590 RESID 72 (V): HA 4.281 4.281 3.306 0.975 RESID 72 (V): H 6.438 6.438 7.487 -1.049 RESID 73 (A): N 125.902 125.902 128.942 -3.040 RESID 73 (A): HA 4.267 4.267 4.069 0.198 RESID 73 (A): H 8.171 8.171 6.587 1.584 RESID 74 (E): N 120.835 120.835 121.336 -0.501 RESID 74 (E): HA 4.083 4.083 4.463 -0.380 RESID 74 (E): H 8.385 8.385 8.369 0.016 RESID 75 (Y): N 121.820 121.820 120.986 0.834 RESID 75 (Y): HA 4.394 4.394 4.914 -0.520 RESID 75 (Y): H 8.102 8.102 7.433 0.669 RESID 76 (S): N 117.881 117.881 118.562 -0.681 RESID 76 (S): H 7.718 7.718 8.797 -1.079 RESID 77 (L): N 123.835 123.835 119.142 4.693 RESID 77 (L): HA 4.092 4.092 4.129 -0.037 RESID 77 (L): H 8.033 8.033 8.717 -0.684 RESID 78 (F): N 118.893 118.893 123.470 -4.577 RESID 78 (F): HA 4.845 4.845 4.390 0.455 RESID 78 (F): H 7.822 7.822 7.607 0.215 RESID 79 (P): HA 4.331 4.331 4.275 0.056 RESID 80 (N): N 118.184 118.184 120.530 -2.346 RESID 80 (N): HA 4.680 4.680 4.763 -0.083 RESID 80 (N): H 8.106 8.106 8.381 -0.275 RESID 81 (S): HA 4.636 4.636 4.827 -0.191 RESID 83 (K): N 114.696 114.696 114.260 0.436 RESID 83 (K): HA 4.223 4.223 4.591 -0.368 RESID 83 (K): H 7.361 7.361 7.209 0.152 RESID 84 (W): N 122.459 122.459 122.914 -0.455 RESID 84 (W): HA 4.003 4.003 4.782 -0.779 RESID 84 (W): H 8.020 8.020 8.483 -0.463 RESID 85 (T): N 113.482 113.482 117.712 -4.230 RESID 85 (T): HA 4.586 4.586 4.369 0.217 RESID 85 (T): H 8.833 8.833 7.945 0.888 RESID 86 (S): N 117.316 117.316 116.137 1.179 RESID 86 (S): HA 4.665 4.665 4.296 0.369 RESID 86 (S): H 7.724 7.724 7.111 0.613 RESID 87 (K): N 120.411 120.411 124.233 -3.822 RESID 87 (K): HA 4.139 4.139 4.172 -0.033 RESID 87 (K): H 8.312 8.312 8.719 -0.407 RESID 88 (V): N 117.674 117.674 111.959 5.715 RESID 88 (V): HA 4.651 4.651 4.510 0.141 RESID 88 (V): H 7.425 7.425 7.495 -0.070 RESID 89 (V): N 131.493 131.493 121.404 10.089 RESID 89 (V): HA 4.141 4.141 4.643 -0.502 RESID 89 (V): H 8.574 8.574 8.547 0.027 RESID 90 (T): N 118.245 118.245 117.931 0.314 RESID 90 (T): HA 5.627 5.627 5.584 0.043 RESID 90 (T): H 9.021 9.021 8.250 0.771 RESID 91 (Y): N 118.267 118.267 120.083 -1.816 RESID 91 (Y): HA 5.674 5.674 5.620 0.054 RESID 91 (Y): H 8.555 8.555 8.824 -0.269 RESID 92 (R): N 120.260 120.260 120.499 -0.239 RESID 92 (R): HA 4.646 4.646 4.881 -0.235 RESID 92 (R): H 8.513 8.513 8.296 0.217 RESID 93 (I): N 128.361 128.361 127.843 0.518 RESID 93 (I): HA 4.619 4.619 4.536 0.083 RESID 93 (I): H 8.878 8.878 9.099 -0.221 RESID 94 (V): N 126.374 126.374 121.444 4.930 RESID 94 (V): HA 4.000 4.000 4.100 -0.100 RESID 94 (V): H 9.492 9.492 8.086 1.406 RESID 95 (S): N 113.303 113.303 114.061 -0.758 RESID 95 (S): HA 4.705 4.705 4.757 -0.052 RESID 95 (S): H 7.431 7.431 7.570 -0.139 RESID 96 (Y): N 117.054 117.054 118.393 -1.339 RESID 96 (Y): H 8.255 8.255 8.238 0.017 RESID 98 (R): N 128.445 128.445 126.204 2.241 RESID 98 (R): HA 4.338 4.338 4.204 0.134 RESID 98 (R): H 8.964 8.964 8.983 -0.019 RESID 99 (D): N 120.412 120.412 118.220 2.192 RESID 99 (D): HA 4.335 4.335 4.536 -0.201 RESID 99 (D): H 8.695 8.695 7.699 0.996 RESID 100 (L): N 116.851 116.851 118.705 -1.854 RESID 100 (L): HA 4.933 4.933 4.642 0.291 RESID 100 (L): H 6.902 6.902 7.083 -0.181 RESID 102 (H): HA 4.167 4.167 4.184 -0.017 RESID 103 (I): N 115.469 115.469 115.031 0.438 RESID 103 (I): HA 4.173 4.173 3.810 0.363 RESID 103 (I): H 8.296 8.296 8.034 0.262 RESID 104 (T): N 119.413 119.413 117.041 2.372 RESID 104 (T): HA 4.019 4.019 4.105 -0.086 RESID 104 (T): H 6.915 6.915 7.765 -0.850 RESID 105 (V): N 123.232 123.232 118.857 4.375 RESID 105 (V): HA 3.414 3.414 3.501 -0.087 RESID 105 (V): H 7.379 7.379 7.675 -0.296 RESID 106 (D): N 120.160 120.160 121.560 -1.400 RESID 106 (D): H 8.615 8.615 8.102 0.513 RESID 107 (R): N 121.041 121.041 118.711 2.330 RESID 107 (R): HA 4.090 4.090 4.074 0.016 RESID 107 (R): H 8.372 8.372 7.469 0.903 RESID 108 (L): N 121.644 121.644 119.850 1.794 RESID 108 (L): HA 4.253 4.253 4.076 0.177 RESID 108 (L): H 8.768 8.768 8.112 0.656 RESID 109 (V): N 120.347 120.347 121.003 -0.656 RESID 109 (V): HA 3.371 3.371 3.449 -0.078 RESID 109 (V): H 8.762 8.762 8.601 0.161 RESID 110 (S): N 112.949 112.949 115.078 -2.129 RESID 110 (S): HA 4.270 4.270 3.748 0.522 RESID 110 (S): H 7.605 7.605 8.276 -0.671 RESID 111 (K): N 122.434 122.434 120.752 1.682 RESID 111 (K): HA 4.042 4.042 3.935 0.107 RESID 111 (K): H 8.146 8.146 7.930 0.216 RESID 112 (A): N 124.099 124.099 121.400 2.699 RESID 112 (A): HA 4.077 4.077 3.773 0.304 RESID 112 (A): H 8.270 8.270 7.826 0.444 RESID 113 (L): N 116.251 116.251 118.058 -1.807 RESID 113 (L): HA 3.722 3.722 3.699 0.023 RESID 113 (L): H 8.019 8.019 8.338 -0.319 RESID 114 (N): N 116.659 116.659 117.899 -1.240 RESID 114 (N): HA 4.529 4.529 4.446 0.083 RESID 114 (N): H 8.197 8.197 8.290 -0.093 RESID 115 (M): N 122.118 122.118 119.515 2.603 RESID 115 (M): HA 4.013 4.013 4.169 -0.156 RESID 115 (M): H 7.918 7.918 7.679 0.239 RESID 116 (W): N 117.117 117.117 117.136 -0.019 RESID 116 (W): HA 4.510 4.510 4.542 -0.032 RESID 116 (W): H 6.773 6.773 7.461 -0.688 RESID 117 (G): N 104.656 104.656 107.409 -2.753 RESID 117 (G): H 9.305 9.305 7.946 1.359 RESID 118 (K): N 118.567 118.567 119.384 -0.817 RESID 118 (K): HA 4.177 4.177 4.193 -0.016 RESID 118 (K): H 7.947 7.947 7.765 0.182 RESID 119 (E): N 113.899 113.899 116.902 -3.003 RESID 119 (E): HA 4.808 4.808 4.405 0.403 RESID 119 (E): H 7.773 7.773 7.600 0.173 RESID 120 (I): N 111.215 111.215 119.026 -7.811 RESID 120 (I): HA 5.321 5.321 4.627 0.694 RESID 120 (I): H 7.528 7.528 7.327 0.201 RESID 121 (P): HA 4.621 4.621 4.447 0.174 RESID 122 (L): N 121.481 121.481 117.533 3.948 RESID 122 (L): HA 4.292 4.292 4.234 0.058 RESID 122 (L): H 6.815 6.815 7.299 -0.484 RESID 123 (H): N 120.769 120.769 120.727 0.042 RESID 123 (H): HA 4.592 4.592 4.774 -0.182 RESID 123 (H): H 7.709 7.709 8.365 -0.656 RESID 124 (F): N 120.530 120.530 118.991 1.539 RESID 124 (F): HA 5.812 5.812 4.954 0.858 RESID 124 (F): H 8.306 8.306 7.185 1.121 RESID 125 (R): N 123.891 123.891 124.366 -0.475 RESID 125 (R): HA 4.653 4.653 4.704 -0.051 RESID 125 (R): H 8.408 8.408 8.596 -0.188 RESID 126 (K): N 130.178 130.178 125.573 4.605 RESID 126 (K): HA 3.361 3.361 3.430 -0.069 RESID 126 (K): H 8.468 8.468 8.653 -0.185 RESID 127 (V): N 125.180 125.180 124.968 0.212 RESID 127 (V): HA 4.508 4.508 4.354 0.154 RESID 127 (V): H 8.679 8.679 7.917 0.762 RESID 128 (V): N 117.584 117.584 115.677 1.907 RESID 128 (V): HA 4.286 4.286 4.526 -0.240 RESID 128 (V): H 8.469 8.469 8.378 0.091 RESID 129 (W): N 119.805 119.805 119.403 0.402 RESID 129 (W): HA 4.686 4.686 4.593 0.093 RESID 129 (W): H 7.447 7.447 7.677 -0.230 RESID 130 (G): N 109.844 109.844 113.136 -3.292 RESID 130 (G): H 8.072 8.072 7.617 0.455 RESID 131 (T): N 116.125 116.125 112.722 3.403 RESID 131 (T): HA 4.123 4.123 4.146 -0.023 RESID 131 (T): H 8.196 8.196 8.122 0.074 RESID 132 (A): N 129.613 129.613 129.898 -0.285 RESID 132 (A): HA 4.511 4.511 4.567 -0.056 RESID 132 (A): H 7.919 7.919 8.297 -0.378 RESID 133 (D): N 123.004 123.004 120.842 2.162 RESID 133 (D): HA 4.442 4.442 4.715 -0.273 RESID 133 (D): H 8.248 8.248 8.399 -0.151 RESID 134 (I): N 125.478 125.478 122.813 2.665 RESID 134 (I): HA 4.093 4.093 4.385 -0.292 RESID 134 (I): H 8.804 8.804 7.698 1.106 RESID 135 (M): N 127.471 127.471 126.460 1.011 RESID 135 (M): HA 5.194 5.194 5.056 0.138 RESID 135 (M): H 7.437 7.437 8.143 -0.706 RESID 136 (I): N 125.040 125.040 125.019 0.021 RESID 136 (I): HA 5.577 5.577 4.482 1.095 RESID 136 (I): H 9.085 9.085 8.024 1.061 RESID 137 (G): N 112.059 112.059 113.640 -1.581 RESID 137 (G): H 8.568 8.568 8.044 0.524 RESID 138 (F): N 119.447 119.447 119.712 -0.265 RESID 138 (F): HA 5.454 5.454 5.509 -0.055 RESID 138 (F): H 7.861 7.861 7.994 -0.133 RESID 139 (A): N 123.657 123.657 124.647 -0.990 RESID 139 (A): HA 4.735 4.735 4.621 0.114 RESID 139 (A): H 8.939 8.939 9.141 -0.202 RESID 140 (R): N 118.688 118.688 119.212 -0.524 RESID 140 (R): HA 5.074 5.074 4.692 0.382 RESID 140 (R): H 8.563 8.563 8.559 0.004 RESID 141 (G): N 108.964 108.964 107.876 1.088 RESID 141 (G): H 9.018 9.018 8.370 0.648 RESID 143 (H): N 120.218 120.218 114.986 5.232 RESID 143 (H): H 8.998 8.998 7.848 1.150 RESID 145 (D): N 117.684 117.684 120.434 -2.750 RESID 145 (D): HA 4.700 4.700 4.428 0.272 RESID 145 (D): H 7.088 7.088 8.546 -1.458 RESID 146 (S): HA 4.140 4.140 4.422 -0.282 RESID 146 (S): H 8.220 8.220 7.357 0.863 RESID 147 (Y): N 120.867 120.867 124.655 -3.788 RESID 147 (Y): HA 4.788 4.788 4.356 0.432 RESID 147 (Y): H 7.459 7.459 8.742 -1.283 RESID 149 (F): N 120.630 120.630 120.096 0.534 RESID 149 (F): H 8.018 8.018 8.812 -0.794 RESID 150 (D): N 115.626 115.626 116.657 -1.031 RESID 150 (D): HA 4.843 4.843 4.345 0.498 RESID 150 (D): H 7.543 7.543 8.060 -0.517 RESID 151 (G): N 110.700 110.700 108.526 2.174 RESID 151 (G): H 9.074 9.074 8.027 1.047 RESID 152 (P): HA 4.026 4.026 4.514 -0.488 RESID 153 (G): N 118.786 118.786 115.731 3.055 RESID 153 (G): H 11.385 11.385 8.244 3.141 RESID 154 (N): N 120.613 120.613 124.673 -4.060 RESID 154 (N): HA 4.198 4.198 4.408 -0.210 RESID 154 (N): H 9.225 9.225 8.408 0.817 RESID 155 (T): N 118.700 118.700 115.332 3.368 RESID 155 (T): HA 5.542 5.542 4.111 1.431 RESID 155 (T): H 9.519 9.519 8.418 1.101 RESID 156 (L): N 122.765 122.765 124.175 -1.410 RESID 156 (L): HA 4.942 4.942 4.592 0.350 RESID 156 (L): H 8.500 8.500 8.952 -0.452 RESID 157 (A): N 115.545 115.545 117.274 -1.729 RESID 157 (A): HA 5.007 5.007 5.141 -0.134 RESID 157 (A): H 7.545 7.545 7.406 0.139 RESID 158 (H): N 111.868 111.868 114.706 -2.838 RESID 158 (H): HA 4.617 4.617 5.063 -0.446 RESID 158 (H): H 8.774 8.774 8.760 0.014 RESID 159 (A): N 118.565 118.565 121.580 -3.015 RESID 159 (A): HA 4.657 4.657 4.639 0.018 RESID 159 (A): H 6.114 6.114 8.273 -2.159 RESID 160 (F): N 118.042 118.042 119.481 -1.439 RESID 160 (F): HA 4.481 4.481 4.674 -0.193 RESID 160 (F): H 7.897 7.897 8.158 -0.261 RESID 161 (A): N 123.548 123.548 123.751 -0.203 RESID 161 (A): HA 4.483 4.483 4.419 0.064 RESID 161 (A): H 8.089 8.089 8.564 -0.475 RESID 162 (P): HA 2.871 2.871 4.306 -1.435 RESID 163 (G): N 107.255 107.255 108.759 -1.504 RESID 163 (G): H 5.992 5.992 8.205 -2.213 RESID 165 (G): H 9.149 9.149 8.030 1.119 RESID 166 (L): HA 4.153 4.153 4.155 -0.002 RESID 167 (G): N 103.338 103.338 103.923 -0.585 RESID 167 (G): H 7.774 7.774 7.292 0.482 RESID 168 (G): N 121.031 121.031 109.936 11.095 RESID 168 (G): H 7.685 7.685 8.434 -0.749 RESID 169 (D): N 123.703 123.703 123.595 0.108 RESID 169 (D): H 8.578 8.578 7.655 0.923 RESID 170 (A): N 119.569 119.569 120.917 -1.348 RESID 170 (A): HA 4.704 4.704 4.941 -0.237 RESID 170 (A): H 8.371 8.371 8.006 0.365 RESID 171 (H): N 120.286 120.286 119.614 0.672 RESID 171 (H): HA 5.730 5.730 5.218 0.512 RESID 171 (H): H 8.513 8.513 8.437 0.076 RESID 172 (F): N 120.919 120.919 123.999 -3.080 RESID 172 (F): H 8.457 8.457 8.821 -0.364 RESID 173 (D): N 123.993 123.993 122.842 1.151 RESID 173 (D): HA 3.896 3.896 5.191 -1.295 RESID 173 (D): H 7.915 7.915 8.945 -1.030 RESID 174 (E): N 132.684 132.684 126.603 6.081 RESID 174 (E): H 9.461 9.461 8.357 1.104 RESID 175 (D): N 117.313 117.313 119.590 -2.277 RESID 175 (D): HA 4.797 4.797 4.561 0.236 RESID 175 (D): H 8.756 8.756 8.338 0.418 RESID 176 (E): N 116.511 116.511 119.731 -3.220 RESID 176 (E): H 7.154 7.154 7.872 -0.718 RESID 177 (R): N 121.920 121.920 123.740 -1.820 RESID 177 (R): HA 4.625 4.625 4.462 0.163 RESID 177 (R): H 7.555 7.555 8.310 -0.755 RESID 178 (W): N 129.182 129.182 126.202 2.980 RESID 178 (W): HA 5.113 5.113 5.340 -0.227 RESID 178 (W): H 8.788 8.788 8.639 0.149 RESID 179 (T): N 112.874 112.874 115.104 -2.230 RESID 179 (T): HA 5.015 5.015 4.757 0.258 RESID 179 (T): H 8.946 8.946 8.767 0.179 RESID 180 (D): N 121.969 121.969 125.652 -3.683 RESID 180 (D): HA 4.422 4.422 4.801 -0.379 RESID 180 (D): H 8.478 8.478 8.598 -0.120 RESID 181 (G): N 110.059 110.059 107.081 2.978 RESID 181 (G): H 8.572 8.572 8.129 0.443 RESID 182 (S): N 115.564 115.564 116.296 -0.732 RESID 182 (S): HA 4.599 4.599 4.397 0.202 RESID 182 (S): H 8.173 8.173 7.829 0.344 RESID 183 (S): N 117.066 117.066 113.725 3.341 RESID 183 (S): H 7.819 7.819 8.484 -0.665 RESID 184 (L): N 121.954 121.954 121.454 0.500 RESID 184 (L): HA 4.362 4.362 4.329 0.033 RESID 184 (L): H 8.104 8.104 7.469 0.635 RESID 185 (G): N 108.989 108.989 105.438 3.551 RESID 185 (G): H 7.954 7.954 7.591 0.363 RESID 186 (I): N 123.084 123.084 120.919 2.165 RESID 186 (I): HA 3.779 3.779 3.913 -0.134 RESID 186 (I): H 8.878 8.878 8.212 0.666 RESID 187 (N): N 126.999 126.999 125.621 1.378 RESID 187 (N): HA 4.396 4.396 4.597 -0.201 RESID 187 (N): H 8.575 8.575 7.563 1.012 RESID 188 (F): N 129.819 129.819 128.060 1.759 RESID 188 (F): HA 4.591 4.591 4.562 0.029 RESID 188 (F): H 9.365 9.365 8.305 1.060 RESID 189 (L): N 119.292 119.292 121.956 -2.664 RESID 189 (L): HA 3.833 3.833 3.755 0.078 RESID 189 (L): H 8.551 8.551 8.205 0.346 RESID 191 (A): N 120.347 120.347 119.579 0.768 RESID 191 (A): HA 4.297 4.297 4.259 0.038 RESID 191 (A): H 7.973 7.973 7.686 0.287 RESID 192 (A): N 121.365 121.365 121.465 -0.100 RESID 192 (A): HA 4.017 4.017 3.984 0.033 RESID 192 (A): H 9.258 9.258 8.217 1.041 RESID 193 (T): N 117.027 117.027 113.075 3.952 RESID 193 (T): HA 3.825 3.825 3.814 0.011 RESID 193 (T): H 8.209 8.209 7.749 0.460 RESID 194 (H): N 120.231 120.231 123.074 -2.843 RESID 194 (H): HA 4.233 4.233 4.169 0.064 RESID 194 (H): H 7.805 7.805 7.673 0.132 RESID 195 (A): N 121.346 121.346 119.601 1.745 RESID 195 (A): HA 4.180 4.180 3.866 0.314 RESID 195 (A): H 8.693 8.693 7.650 1.043 RESID 196 (L): N 114.951 114.951 116.898 -1.947 RESID 196 (L): HA 4.158 4.158 4.436 -0.278 RESID 196 (L): H 8.714 8.714 7.907 0.807 RESID 197 (G): N 107.954 107.954 106.631 1.323 RESID 197 (G): H 7.540 7.540 8.157 -0.617 RESID 198 (H): N 121.996 121.996 118.355 3.641 RESID 198 (H): HA 4.809 4.809 4.331 0.478 RESID 198 (H): H 7.205 7.205 7.161 0.044 RESID 199 (S): N 118.570 118.570 115.101 3.469 RESID 199 (S): HA 4.448 4.448 4.276 0.172 RESID 199 (S): H 7.886 7.886 7.831 0.055 RESID 200 (L): N 114.779 114.779 119.892 -5.113 RESID 200 (L): H 7.106 7.106 7.467 -0.361 RESID 201 (G): N 108.350 108.350 105.061 3.289 RESID 201 (G): H 8.213 8.213 7.364 0.849 RESID 202 (M): N 119.623 119.623 120.202 -0.579 RESID 202 (M): HA 4.484 4.484 4.209 0.275 RESID 202 (M): H 8.189 8.189 7.226 0.963 RESID 203 (G): N 109.770 109.770 106.926 2.844 RESID 203 (G): H 8.413 8.413 8.090 0.323 RESID 204 (H): N 115.793 115.793 118.048 -2.255 RESID 204 (H): HA 5.374 5.374 4.757 0.617 RESID 204 (H): H 8.383 8.383 8.269 0.114 RESID 205 (S): N 115.497 115.497 114.281 1.216 RESID 205 (S): HA 4.721 4.721 4.794 -0.073 RESID 205 (S): H 7.223 7.223 8.525 -1.302 RESID 206 (S): N 119.268 119.268 115.528 3.740 RESID 206 (S): HA 3.721 3.721 4.598 -0.877 RESID 206 (S): H 8.290 8.290 8.485 -0.195 RESID 207 (D): N 126.656 126.656 121.364 5.292 RESID 207 (D): H 8.541 8.541 7.876 0.665 RESID 209 (N): N 115.911 115.911 115.754 0.157 RESID 209 (N): HA 4.616 4.616 4.833 -0.217 RESID 209 (N): H 8.374 8.374 8.371 0.003 RESID 210 (A): N 124.929 124.929 121.855 3.074 RESID 210 (A): HA 4.154 4.154 4.564 -0.410 RESID 210 (A): H 8.182 8.182 7.228 0.954 RESID 211 (V): N 130.383 130.383 123.944 6.439 RESID 211 (V): HA 4.250 4.250 3.346 0.904 RESID 211 (V): H 11.554 11.554 9.159 2.395 RESID 212 (M): N 113.319 113.319 115.006 -1.687 RESID 212 (M): H 7.741 7.741 8.532 -0.791 RESID 213 (Y): N 130.006 130.006 122.780 7.226 RESID 213 (Y): H 7.899 7.899 7.418 0.481 RESID 215 (T): N 104.747 104.747 111.692 -6.945 RESID 215 (T): HA 4.404 4.404 4.553 -0.149 RESID 215 (T): H 6.402 6.402 7.277 -0.875 RESID 216 (Y): N 124.699 124.699 125.039 -0.340 RESID 216 (Y): H 8.341 8.341 8.837 -0.496 RESID 217 (G): N 116.288 116.288 113.197 3.091 RESID 217 (G): H 7.685 7.685 7.729 -0.044 RESID 218 (N): N 119.920 119.920 115.955 3.965 RESID 218 (N): HA 4.620 4.620 4.243 0.377 RESID 218 (N): H 8.221 8.221 8.572 -0.351 RESID 219 (G): N 109.601 109.601 108.933 0.668 RESID 219 (G): H 8.072 8.072 7.707 0.365 RESID 220 (D): N 123.006 123.006 122.171 0.835 RESID 220 (D): H 8.280 8.280 8.462 -0.182 RESID 222 (Q): N 116.642 116.642 121.545 -4.903 RESID 222 (Q): H 8.215 8.215 8.835 -0.620 RESID 223 (N): N 118.361 118.361 116.288 2.073 RESID 223 (N): H 7.970 7.970 8.199 -0.229 RESID 225 (K): N 122.215 122.215 125.930 -3.715 RESID 225 (K): HA 4.416 4.416 4.762 -0.346 RESID 225 (K): H 7.656 7.656 7.880 -0.224 RESID 226 (L): N 119.165 119.165 121.663 -2.498 RESID 226 (L): HA 4.088 4.088 4.725 -0.637 RESID 226 (L): H 7.984 7.984 8.393 -0.409 RESID 227 (S): N 120.520 120.520 117.710 2.810 RESID 227 (S): HA 4.676 4.676 4.695 -0.019 RESID 227 (S): H 9.646 9.646 9.576 0.070 RESID 228 (Q): HA 4.674 4.674 4.108 0.566 RESID 229 (D): HA 4.374 4.374 4.543 -0.169 RESID 229 (D): H 8.113 8.113 7.753 0.360 RESID 230 (D): N 119.878 119.878 120.595 -0.717 RESID 230 (D): HA 4.338 4.338 4.632 -0.294 RESID 230 (D): H 7.397 7.397 7.897 -0.500 RESID 231 (I): N 120.389 120.389 121.217 -0.828 RESID 231 (I): HA 3.655 3.655 3.664 -0.009 RESID 231 (I): H 8.100 8.100 7.938 0.162 RESID 232 (K): N 119.084 119.084 117.652 1.432 RESID 232 (K): HA 4.095 4.095 4.010 0.085 RESID 232 (K): H 8.581 8.581 8.026 0.555 RESID 233 (G): N 106.424 106.424 104.882 1.542 RESID 233 (G): H 8.061 8.061 7.594 0.467 RESID 234 (I): N 125.166 125.166 122.479 2.687 RESID 234 (I): H 8.517 8.517 7.610 0.907 RESID 235 (Q): N 122.969 122.969 118.359 4.610 RESID 235 (Q): HA 4.381 4.381 4.258 0.123 RESID 235 (Q): H 8.291 8.291 8.260 0.031 RESID 236 (K): N 123.770 123.770 121.628 2.142 RESID 236 (K): H 8.035 8.035 8.031 0.004 RESID 237 (L): N 116.854 116.854 119.344 -2.490 RESID 237 (L): HA 3.959 3.959 3.974 -0.015 RESID 237 (L): H 6.886 6.886 7.392 -0.506 RESID 238 (Y): N 112.132 112.132 116.352 -4.220 RESID 238 (Y): HA 4.626 4.626 4.557 0.069 RESID 238 (Y): H 7.459 7.459 7.525 -0.066 RESID 239 (G): N 110.898 110.898 107.203 3.695 RESID 239 (G): H 8.442 8.442 7.373 1.069 RESID 240 (K): N 114.400 114.400 120.567 -6.167 RESID 240 (K): HA 4.804 4.804 4.420 0.384 RESID 240 (K): H 7.865 7.865 8.475 -0.610 RESID 241 (R): N 123.851 123.851 123.471 0.380 RESID 241 (R): H 7.760 7.760 8.583 -0.823 RESID 242 (S): N 135.647 135.647 116.839 18.808 RESID 242 (S): H 9.158 9.158 7.763 1.395 N HA C CA CB H RESID 4 (A): 4.995 ----- ----- ----- ----- -0.086 RESID 5 (G): 5.212 ----- ----- ----- ----- 0.397 RESID 6 (G): 0.931 ----- ----- ----- ----- 0.718 RESID 7 (M): 0.532 ----- ----- ----- ----- 0.776 RESID 8 (S): 0.099 -0.176 ----- ----- ----- 0.240 RESID 9 (E): -6.719 -0.041 ----- ----- ----- -0.071 RESID 10 (L): -0.348 ----- ----- ----- ----- 0.389 RESID 11 (Q): 1.385 0.122 ----- ----- ----- -0.052 RESID 12 (W): -0.946 ----- ----- ----- ----- -0.537 RESID 13 (E): 2.748 ----- ----- ----- ----- 0.594 RESID 14 (Q): 1.948 0.358 ----- ----- ----- 0.021 RESID 15 (A): 0.669 0.311 ----- ----- ----- -0.160 RESID 16 (Q): 1.086 -0.206 ----- ----- ----- 0.534 RESID 17 (D): -1.023 0.135 ----- ----- ----- -0.206 RESID 18 (Y): 4.902 ----- ----- ----- ----- 0.173 RESID 19 (L): -0.910 -0.143 ----- ----- ----- 0.924 RESID 20 (K): 5.513 -0.204 ----- ----- ----- 0.806 RESID 21 (R): 0.610 -0.556 ----- ----- ----- -0.314 RESID 22 (F): -4.707 ----- ----- ----- ----- 0.606 RESID 23 (Y): 0.802 ----- ----- ----- ----- -0.211 RESID 24 (L): -0.670 -0.505 ----- ----- ----- -0.990 RESID 25 (Y): -3.844 -0.115 ----- ----- ----- -0.712 RESID 26 (D): 1.848 -0.091 ----- ----- ----- 0.029 RESID 28 (E): 1.283 0.023 ----- ----- ----- 0.505 RESID 29 (T): -0.380 -0.097 ----- ----- ----- 0.058 RESID 30 (K): -0.426 -0.055 ----- ----- ----- 0.936 RESID 32 (A): 1.735 0.313 ----- ----- ----- -0.224 RESID 33 (N): 0.506 0.126 ----- ----- ----- -0.263 RESID 34 (S): -0.435 0.320 ----- ----- ----- 0.162 RESID 35 (L): 3.640 -0.467 ----- ----- ----- -0.239 RESID 36 (E): -0.859 -0.164 ----- ----- ----- -0.612 RESID 37 (A): -0.515 -0.095 ----- ----- ----- -0.266 RESID 38 (K): -0.242 0.162 ----- ----- ----- 0.741 RESID 39 (L): 2.076 -0.103 ----- ----- ----- 0.152 RESID 40 (K): -0.633 0.529 ----- ----- ----- -0.236 RESID 41 (E): 1.356 -0.107 ----- ----- ----- 0.006 RESID 42 (M): 5.147 -0.203 ----- ----- ----- -0.670 RESID 43 (Q): 1.693 -0.468 ----- ----- ----- 0.916 RESID 44 (K): -2.999 -0.065 ----- ----- ----- 0.370 RESID 45 (F): 6.296 -0.342 ----- ----- ----- -0.097 RESID 46 (F): -2.805 -0.203 ----- ----- ----- 0.337 RESID 47 (G): 3.468 ----- ----- ----- ----- 0.400 RESID 48 (L): -0.004 ----- ----- ----- ----- 1.077 RESID 49 (P): ----- -0.177 ----- ----- ----- ----- RESID 50 (I): 4.592 ----- ----- ----- ----- 0.677 RESID 51 (T): -0.891 ----- ----- ----- ----- -0.087 RESID 52 (G): 1.767 ----- ----- ----- ----- -0.341 RESID 53 (M): 0.342 -0.885 ----- ----- ----- 0.508 RESID 54 (L): -1.457 -0.878 ----- ----- ----- -0.759 RESID 55 (N): -4.999 -0.086 ----- ----- ----- -2.186 RESID 56 (S): 5.321 0.038 ----- ----- ----- 0.136 RESID 57 (R): 2.561 0.183 ----- ----- ----- -0.682 RESID 58 (V): 1.387 0.526 ----- ----- ----- -0.292 RESID 59 (I): 1.929 -0.244 ----- ----- ----- -0.172 RESID 60 (E): -0.424 ----- ----- ----- ----- 0.253 RESID 61 (I): 3.927 -0.379 ----- ----- ----- -0.191 RESID 62 (M): 3.901 -0.712 ----- ----- ----- 0.772 RESID 63 (Q): -0.242 0.063 ----- ----- ----- 0.132 RESID 64 (K): 2.548 -0.047 ----- ----- ----- 0.410 RESID 66 (R): -7.111 -0.302 ----- ----- ----- 0.170 RESID 67 (C): 1.227 -0.250 ----- ----- ----- -1.240 RESID 68 (G): 1.138 ----- ----- ----- ----- 1.356 RESID 69 (V): 11.179 -0.854 ----- ----- ----- 1.698 RESID 71 (D): -2.255 0.179 ----- ----- ----- -0.478 RESID 72 (V): -3.590 0.975 ----- ----- ----- -1.049 RESID 73 (A): -3.040 0.198 ----- ----- ----- 1.584 RESID 74 (E): -0.501 -0.380 ----- ----- ----- 0.016 RESID 75 (Y): 0.834 -0.520 ----- ----- ----- 0.669 RESID 76 (S): -0.681 ----- ----- ----- ----- -1.079 RESID 77 (L): 4.693 -0.037 ----- ----- ----- -0.684 RESID 78 (F): -4.577 0.455 ----- ----- ----- 0.215 RESID 79 (P): ----- 0.056 ----- ----- ----- ----- RESID 80 (N): -2.346 -0.083 ----- ----- ----- -0.275 RESID 81 (S): ----- -0.191 ----- ----- ----- ----- RESID 83 (K): 0.436 -0.368 ----- ----- ----- 0.152 RESID 84 (W): -0.455 -0.779 ----- ----- ----- -0.463 RESID 85 (T): -4.230 0.217 ----- ----- ----- 0.888 RESID 86 (S): 1.179 0.369 ----- ----- ----- 0.613 RESID 87 (K): -3.822 -0.033 ----- ----- ----- -0.407 RESID 88 (V): 5.715 0.141 ----- ----- ----- -0.070 RESID 89 (V): 10.089 -0.502 ----- ----- ----- 0.027 RESID 90 (T): 0.314 0.043 ----- ----- ----- 0.771 RESID 91 (Y): -1.816 0.054 ----- ----- ----- -0.269 RESID 92 (R): -0.239 -0.235 ----- ----- ----- 0.217 RESID 93 (I): 0.518 0.083 ----- ----- ----- -0.221 RESID 94 (V): 4.930 -0.100 ----- ----- ----- 1.406 RESID 95 (S): -0.758 -0.052 ----- ----- ----- -0.139 RESID 96 (Y): -1.339 ----- ----- ----- ----- 0.017 RESID 98 (R): 2.241 0.134 ----- ----- ----- -0.019 RESID 99 (D): 2.192 -0.201 ----- ----- ----- 0.996 RESID 100 (L): -1.854 0.291 ----- ----- ----- -0.181 RESID 102 (H): ----- -0.017 ----- ----- ----- ----- RESID 103 (I): 0.438 0.363 ----- ----- ----- 0.262 RESID 104 (T): 2.372 -0.086 ----- ----- ----- -0.850 RESID 105 (V): 4.375 -0.087 ----- ----- ----- -0.296 RESID 106 (D): -1.400 ----- ----- ----- ----- 0.513 RESID 107 (R): 2.330 0.016 ----- ----- ----- 0.903 RESID 108 (L): 1.794 0.177 ----- ----- ----- 0.656 RESID 109 (V): -0.656 -0.078 ----- ----- ----- 0.161 RESID 110 (S): -2.129 0.522 ----- ----- ----- -0.671 RESID 111 (K): 1.682 0.107 ----- ----- ----- 0.216 RESID 112 (A): 2.699 0.304 ----- ----- ----- 0.444 RESID 113 (L): -1.807 0.023 ----- ----- ----- -0.319 RESID 114 (N): -1.240 0.083 ----- ----- ----- -0.093 RESID 115 (M): 2.603 -0.156 ----- ----- ----- 0.239 RESID 116 (W): -0.019 -0.032 ----- ----- ----- -0.688 RESID 117 (G): -2.753 ----- ----- ----- ----- 1.359 RESID 118 (K): -0.817 -0.016 ----- ----- ----- 0.182 RESID 119 (E): -3.003 0.403 ----- ----- ----- 0.173 RESID 120 (I): -7.811 0.694 ----- ----- ----- 0.201 RESID 121 (P): ----- 0.174 ----- ----- ----- ----- RESID 122 (L): 3.948 0.058 ----- ----- ----- -0.484 RESID 123 (H): 0.042 -0.182 ----- ----- ----- -0.656 RESID 124 (F): 1.539 0.858 ----- ----- ----- 1.121 RESID 125 (R): -0.475 -0.051 ----- ----- ----- -0.188 RESID 126 (K): 4.605 -0.069 ----- ----- ----- -0.185 RESID 127 (V): 0.212 0.154 ----- ----- ----- 0.762 RESID 128 (V): 1.907 -0.240 ----- ----- ----- 0.091 RESID 129 (W): 0.402 0.093 ----- ----- ----- -0.230 RESID 130 (G): -3.292 ----- ----- ----- ----- 0.455 RESID 131 (T): 3.403 -0.023 ----- ----- ----- 0.074 RESID 132 (A): -0.285 -0.056 ----- ----- ----- -0.378 RESID 133 (D): 2.162 -0.273 ----- ----- ----- -0.151 RESID 134 (I): 2.665 -0.292 ----- ----- ----- 1.106 RESID 135 (M): 1.011 0.138 ----- ----- ----- -0.706 RESID 136 (I): 0.021 1.095 ----- ----- ----- 1.061 RESID 137 (G): -1.581 ----- ----- ----- ----- 0.524 RESID 138 (F): -0.265 -0.055 ----- ----- ----- -0.133 RESID 139 (A): -0.990 0.114 ----- ----- ----- -0.202 RESID 140 (R): -0.524 0.382 ----- ----- ----- 0.004 RESID 141 (G): 1.088 ----- ----- ----- ----- 0.648 RESID 143 (H): 5.232 ----- ----- ----- ----- 1.150 RESID 145 (D): -2.750 0.272 ----- ----- ----- -1.458 RESID 146 (S): ----- -0.282 ----- ----- ----- 0.863 RESID 147 (Y): -3.788 0.432 ----- ----- ----- -1.283 RESID 149 (F): 0.534 ----- ----- ----- ----- -0.794 RESID 150 (D): -1.031 0.498 ----- ----- ----- -0.517 RESID 151 (G): 2.174 ----- ----- ----- ----- 1.047 RESID 152 (P): ----- -0.488 ----- ----- ----- ----- RESID 153 (G): 3.055 ----- ----- ----- ----- 3.141 RESID 154 (N): -4.060 -0.210 ----- ----- ----- 0.817 RESID 155 (T): 3.368 1.431 ----- ----- ----- 1.101 RESID 156 (L): -1.410 0.350 ----- ----- ----- -0.452 RESID 157 (A): -1.729 -0.134 ----- ----- ----- 0.139 RESID 158 (H): -2.838 -0.446 ----- ----- ----- 0.014 RESID 159 (A): -3.015 0.018 ----- ----- ----- -2.159 RESID 160 (F): -1.439 -0.193 ----- ----- ----- -0.261 RESID 161 (A): -0.203 0.064 ----- ----- ----- -0.475 RESID 162 (P): ----- -1.435 ----- ----- ----- ----- RESID 163 (G): -1.504 ----- ----- ----- ----- -2.213 RESID 165 (G): ----- ----- ----- ----- ----- 1.119 RESID 166 (L): ----- -0.002 ----- ----- ----- ----- RESID 167 (G): -0.585 ----- ----- ----- ----- 0.482 RESID 168 (G): 11.095 ----- ----- ----- ----- -0.749 RESID 169 (D): 0.108 ----- ----- ----- ----- 0.923 RESID 170 (A): -1.348 -0.237 ----- ----- ----- 0.365 RESID 171 (H): 0.672 0.512 ----- ----- ----- 0.076 RESID 172 (F): -3.080 ----- ----- ----- ----- -0.364 RESID 173 (D): 1.151 -1.295 ----- ----- ----- -1.030 RESID 174 (E): 6.081 ----- ----- ----- ----- 1.104 RESID 175 (D): -2.277 0.236 ----- ----- ----- 0.418 RESID 176 (E): -3.220 ----- ----- ----- ----- -0.718 RESID 177 (R): -1.820 0.163 ----- ----- ----- -0.755 RESID 178 (W): 2.980 -0.227 ----- ----- ----- 0.149 RESID 179 (T): -2.230 0.258 ----- ----- ----- 0.179 RESID 180 (D): -3.683 -0.379 ----- ----- ----- -0.120 RESID 181 (G): 2.978 ----- ----- ----- ----- 0.443 RESID 182 (S): -0.732 0.202 ----- ----- ----- 0.344 RESID 183 (S): 3.341 ----- ----- ----- ----- -0.665 RESID 184 (L): 0.500 0.033 ----- ----- ----- 0.635 RESID 185 (G): 3.551 ----- ----- ----- ----- 0.363 RESID 186 (I): 2.165 -0.134 ----- ----- ----- 0.666 RESID 187 (N): 1.378 -0.201 ----- ----- ----- 1.012 RESID 188 (F): 1.759 0.029 ----- ----- ----- 1.060 RESID 189 (L): -2.664 0.078 ----- ----- ----- 0.346 RESID 191 (A): 0.768 0.038 ----- ----- ----- 0.287 RESID 192 (A): -0.100 0.033 ----- ----- ----- 1.041 RESID 193 (T): 3.952 0.011 ----- ----- ----- 0.460 RESID 194 (H): -2.843 0.064 ----- ----- ----- 0.132 RESID 195 (A): 1.745 0.314 ----- ----- ----- 1.043 RESID 196 (L): -1.947 -0.278 ----- ----- ----- 0.807 RESID 197 (G): 1.323 ----- ----- ----- ----- -0.617 RESID 198 (H): 3.641 0.478 ----- ----- ----- 0.044 RESID 199 (S): 3.469 0.172 ----- ----- ----- 0.055 RESID 200 (L): -5.113 ----- ----- ----- ----- -0.361 RESID 201 (G): 3.289 ----- ----- ----- ----- 0.849 RESID 202 (M): -0.579 0.275 ----- ----- ----- 0.963 RESID 203 (G): 2.844 ----- ----- ----- ----- 0.323 RESID 204 (H): -2.255 0.617 ----- ----- ----- 0.114 RESID 205 (S): 1.216 -0.073 ----- ----- ----- -1.302 RESID 206 (S): 3.740 -0.877 ----- ----- ----- -0.195 RESID 207 (D): 5.292 ----- ----- ----- ----- 0.665 RESID 209 (N): 0.157 -0.217 ----- ----- ----- 0.003 RESID 210 (A): 3.074 -0.410 ----- ----- ----- 0.954 RESID 211 (V): 6.439 0.904 ----- ----- ----- 2.395 RESID 212 (M): -1.687 ----- ----- ----- ----- -0.791 RESID 213 (Y): 7.226 ----- ----- ----- ----- 0.481 RESID 215 (T): -6.945 -0.149 ----- ----- ----- -0.875 RESID 216 (Y): -0.340 ----- ----- ----- ----- -0.496 RESID 217 (G): 3.091 ----- ----- ----- ----- -0.044 RESID 218 (N): 3.965 0.377 ----- ----- ----- -0.351 RESID 219 (G): 0.668 ----- ----- ----- ----- 0.365 RESID 220 (D): 0.835 ----- ----- ----- ----- -0.182 RESID 222 (Q): -4.903 ----- ----- ----- ----- -0.620 RESID 223 (N): 2.073 ----- ----- ----- ----- -0.229 RESID 225 (K): -3.715 -0.346 ----- ----- ----- -0.224 RESID 226 (L): -2.498 -0.637 ----- ----- ----- -0.409 RESID 227 (S): 2.810 -0.019 ----- ----- ----- 0.070 RESID 228 (Q): ----- 0.566 ----- ----- ----- ----- RESID 229 (D): ----- -0.169 ----- ----- ----- 0.360 RESID 230 (D): -0.717 -0.294 ----- ----- ----- -0.500 RESID 231 (I): -0.828 -0.009 ----- ----- ----- 0.162 RESID 232 (K): 1.432 0.085 ----- ----- ----- 0.555 RESID 233 (G): 1.542 ----- ----- ----- ----- 0.467 RESID 234 (I): 2.687 ----- ----- ----- ----- 0.907 RESID 235 (Q): 4.610 0.123 ----- ----- ----- 0.031 RESID 236 (K): 2.142 ----- ----- ----- ----- 0.004 RESID 237 (L): -2.490 -0.015 ----- ----- ----- -0.506 RESID 238 (Y): -4.220 0.069 ----- ----- ----- -0.066 RESID 239 (G): 3.695 ----- ----- ----- ----- 1.069 RESID 240 (K): -6.167 0.384 ----- ----- ----- -0.610 RESID 241 (R): 0.380 ----- ----- ----- ----- -0.823 RESID 242 (S): 18.808 ----- ----- ----- ----- 1.395 DATA CS_STAT_INFO N RMS: 3.388 ppm Count: 212 Average Difference: -0.583 +/- 3.346 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 205 Average Difference: 0.009 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.724 ppm Count: 215 Average Difference: -0.110 +/- 0.718 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 123.568 -1.878 RESID 3 (E): H 8.332 8.332 7.796 0.536 RESID 4 (A): N 124.526 124.526 117.285 7.241 RESID 4 (A): H 8.111 8.111 8.514 -0.403 RESID 5 (G): N 108.229 108.229 103.639 4.590 RESID 5 (G): H 8.286 8.286 7.427 0.859 RESID 6 (G): N 108.867 108.867 108.685 0.182 RESID 6 (G): H 8.239 8.239 7.512 0.727 RESID 7 (M): N 119.984 119.984 121.167 -1.183 RESID 7 (M): H 8.044 8.044 7.416 0.628 RESID 8 (S): N 118.771 118.771 121.063 -2.292 RESID 8 (S): HA 4.239 4.239 4.452 -0.213 RESID 8 (S): H 8.738 8.738 8.415 0.323 RESID 9 (E): N 122.551 122.551 124.409 -1.858 RESID 9 (E): HA 4.252 4.252 4.305 -0.053 RESID 9 (E): H 8.919 8.919 9.107 -0.188 RESID 10 (L): N 120.638 120.638 120.424 0.214 RESID 10 (L): H 8.017 8.017 8.046 -0.029 RESID 11 (Q): N 119.889 119.889 119.628 0.261 RESID 11 (Q): HA 4.134 4.134 4.006 0.128 RESID 11 (Q): H 7.807 7.807 7.980 -0.173 RESID 12 (W): N 120.951 120.951 121.290 -0.339 RESID 12 (W): H 8.202 8.202 8.152 0.050 RESID 13 (E): N 121.870 121.870 118.406 3.464 RESID 13 (E): H 8.436 8.436 7.849 0.587 RESID 14 (Q): N 120.646 120.646 119.527 1.119 RESID 14 (Q): HA 4.169 4.169 3.815 0.354 RESID 14 (Q): H 8.159 8.159 8.001 0.158 RESID 15 (A): N 123.216 123.216 121.816 1.400 RESID 15 (A): HA 4.338 4.338 3.669 0.669 RESID 15 (A): H 8.355 8.355 7.915 0.440 RESID 16 (Q): N 117.766 117.766 116.505 1.261 RESID 16 (Q): HA 3.705 3.705 3.810 -0.105 RESID 16 (Q): H 8.440 8.440 7.795 0.645 RESID 17 (D): N 120.090 120.090 120.150 -0.060 RESID 17 (D): HA 4.463 4.463 4.328 0.135 RESID 17 (D): H 7.899 7.899 7.873 0.026 RESID 18 (Y): N 122.296 122.296 118.018 4.278 RESID 18 (Y): H 8.264 8.264 7.594 0.670 RESID 19 (L): N 117.675 117.675 119.102 -1.427 RESID 19 (L): HA 4.125 4.125 4.213 -0.088 RESID 19 (L): H 8.687 8.687 7.577 1.110 RESID 20 (K): N 124.620 124.620 119.227 5.393 RESID 20 (K): HA 4.143 4.143 4.050 0.093 RESID 20 (K): H 8.790 8.790 7.793 0.997 RESID 21 (R): N 117.608 117.608 118.597 -0.989 RESID 21 (R): HA 3.697 3.697 4.141 -0.444 RESID 21 (R): H 7.835 7.835 7.565 0.270 RESID 22 (F): N 112.136 112.136 117.489 -5.353 RESID 22 (F): H 8.003 8.003 8.073 -0.070 RESID 23 (Y): N 116.244 116.244 114.227 2.017 RESID 23 (Y): H 7.678 7.678 8.049 -0.371 RESID 24 (L): N 115.582 115.582 115.624 -0.042 RESID 24 (L): HA 4.135 4.135 4.713 -0.578 RESID 24 (L): H 7.238 7.238 8.185 -0.947 RESID 25 (Y): N 119.996 119.996 124.864 -4.868 RESID 25 (Y): HA 4.405 4.405 4.467 -0.062 RESID 25 (Y): H 7.826 7.826 8.555 -0.729 RESID 26 (D): N 129.292 129.292 127.873 1.419 RESID 26 (D): HA 4.461 4.461 4.672 -0.211 RESID 26 (D): H 8.121 8.121 8.404 -0.283 RESID 28 (E): N 122.115 122.115 120.591 1.524 RESID 28 (E): HA 4.281 4.281 4.346 -0.065 RESID 28 (E): H 8.262 8.262 7.847 0.415 RESID 29 (T): N 114.171 114.171 114.018 0.153 RESID 29 (T): HA 4.222 4.222 4.177 0.045 RESID 29 (T): H 7.496 7.496 8.898 -1.402 RESID 30 (K): N 123.019 123.019 122.795 0.224 RESID 30 (K): HA 4.218 4.218 4.045 0.173 RESID 30 (K): H 8.154 8.154 7.538 0.616 RESID 32 (A): N 126.481 126.481 128.117 -1.636 RESID 32 (A): HA 4.250 4.250 4.153 0.097 RESID 32 (A): H 8.424 8.424 8.850 -0.426 RESID 33 (N): N 116.834 116.834 116.585 0.249 RESID 33 (N): HA 4.698 4.698 4.516 0.182 RESID 33 (N): H 8.312 8.312 8.100 0.212 RESID 34 (S): N 116.960 116.960 117.334 -0.374 RESID 34 (S): HA 4.522 4.522 4.228 0.294 RESID 34 (S): H 8.112 8.112 7.731 0.381 RESID 35 (L): N 125.335 125.335 121.334 4.001 RESID 35 (L): HA 3.551 3.551 4.058 -0.507 RESID 35 (L): H 8.324 8.324 8.457 -0.133 RESID 36 (E): N 119.302 119.302 119.767 -0.465 RESID 36 (E): HA 3.943 3.943 4.059 -0.116 RESID 36 (E): H 8.239 8.239 7.912 0.327 RESID 37 (A): N 120.683 120.683 122.304 -1.621 RESID 37 (A): HA 4.047 4.047 4.036 0.011 RESID 37 (A): H 7.898 7.898 8.504 -0.606 RESID 38 (K): N 119.470 119.470 118.980 0.490 RESID 38 (K): HA 4.333 4.333 4.107 0.226 RESID 38 (K): H 8.217 8.217 7.999 0.218 RESID 39 (L): N 122.664 122.664 120.187 2.477 RESID 39 (L): HA 3.914 3.914 3.999 -0.085 RESID 39 (L): H 8.658 8.658 8.417 0.241 RESID 40 (K): N 118.301 118.301 119.737 -1.436 RESID 40 (K): HA 4.673 4.673 3.953 0.720 RESID 40 (K): H 8.221 8.221 8.031 0.190 RESID 41 (E): N 121.462 121.462 119.305 2.157 RESID 41 (E): HA 4.068 4.068 4.136 -0.068 RESID 41 (E): H 7.736 7.736 7.910 -0.174 RESID 42 (M): N 123.761 123.761 119.945 3.816 RESID 42 (M): HA 4.046 4.046 4.547 -0.501 RESID 42 (M): H 7.672 7.672 7.609 0.063 RESID 43 (Q): N 120.035 120.035 119.472 0.563 RESID 43 (Q): HA 3.796 3.796 4.173 -0.377 RESID 43 (Q): H 8.904 8.904 8.270 0.634 RESID 44 (K): N 119.131 119.131 119.819 -0.688 RESID 44 (K): HA 4.052 4.052 4.192 -0.140 RESID 44 (K): H 8.511 8.511 8.467 0.044 RESID 45 (F): N 123.544 123.544 120.529 3.015 RESID 45 (F): HA 3.850 3.850 4.340 -0.490 RESID 45 (F): H 8.438 8.438 7.671 0.767 RESID 46 (F): N 112.789 112.789 117.443 -4.654 RESID 46 (F): HA 4.582 4.582 4.389 0.193 RESID 46 (F): H 8.273 8.273 8.608 -0.335 RESID 47 (G): N 110.408 110.408 105.652 4.756 RESID 47 (G): H 7.922 7.922 7.959 -0.037 RESID 48 (L): N 121.853 121.853 122.955 -1.102 RESID 48 (L): H 8.747 8.747 8.152 0.595 RESID 49 (P): HA 4.201 4.201 4.397 -0.196 RESID 50 (I): N 127.000 127.000 122.711 4.289 RESID 50 (I): H 8.529 8.529 7.905 0.624 RESID 51 (T): N 116.519 116.519 118.215 -1.696 RESID 51 (T): H 7.980 7.980 8.475 -0.495 RESID 52 (G): N 112.725 112.725 112.573 0.152 RESID 52 (G): H 9.483 9.483 9.817 -0.334 RESID 53 (M): N 116.735 116.735 120.598 -3.863 RESID 53 (M): HA 4.044 4.044 4.572 -0.528 RESID 53 (M): H 7.969 7.969 7.660 0.309 RESID 54 (L): N 122.602 122.602 126.884 -4.282 RESID 54 (L): HA 3.706 3.706 4.588 -0.882 RESID 54 (L): H 7.926 7.926 8.685 -0.759 RESID 55 (N): N 115.755 115.755 118.541 -2.786 RESID 55 (N): HA 4.740 4.740 4.836 -0.096 RESID 55 (N): H 6.555 6.555 8.161 -1.606 RESID 56 (S): N 121.450 121.450 116.361 5.089 RESID 56 (S): HA 4.662 4.662 4.544 0.118 RESID 56 (S): H 8.205 8.205 7.884 0.321 RESID 57 (R): N 123.219 123.219 120.507 2.712 RESID 57 (R): HA 4.206 4.206 4.126 0.080 RESID 57 (R): H 7.883 7.883 8.596 -0.713 RESID 58 (V): N 118.843 118.843 116.501 2.342 RESID 58 (V): HA 3.300 3.300 3.193 0.107 RESID 58 (V): H 7.594 7.594 7.825 -0.231 RESID 59 (I): N 119.212 119.212 117.795 1.417 RESID 59 (I): HA 3.469 3.469 3.955 -0.486 RESID 59 (I): H 7.326 7.326 7.924 -0.598 RESID 60 (E): N 119.544 119.544 120.679 -1.135 RESID 60 (E): H 7.880 7.880 7.437 0.443 RESID 61 (I): N 118.812 118.812 116.269 2.543 RESID 61 (I): HA 3.442 3.442 3.792 -0.350 RESID 61 (I): H 7.217 7.217 7.468 -0.251 RESID 62 (M): N 120.202 120.202 115.481 4.721 RESID 62 (M): HA 3.419 3.419 4.128 -0.709 RESID 62 (M): H 7.820 7.820 7.165 0.655 RESID 63 (Q): N 116.274 116.274 116.362 -0.088 RESID 63 (Q): HA 4.241 4.241 4.293 -0.052 RESID 63 (Q): H 7.442 7.442 7.757 -0.315 RESID 64 (K): N 121.450 121.450 120.513 0.937 RESID 64 (K): HA 4.499 4.499 4.323 0.176 RESID 64 (K): H 7.474 7.474 7.512 -0.038 RESID 66 (R): N 113.173 113.173 122.281 -9.108 RESID 66 (R): HA 4.439 4.439 5.080 -0.641 RESID 66 (R): H 8.151 8.151 7.823 0.328 RESID 67 (C): N 121.794 121.794 120.120 1.674 RESID 67 (C): HA 4.420 4.420 4.670 -0.250 RESID 67 (C): H 7.709 7.709 8.709 -1.000 RESID 68 (G): N 116.255 116.255 117.102 -0.847 RESID 68 (G): H 9.707 9.707 9.108 0.599 RESID 69 (V): N 126.541 126.541 114.587 11.954 RESID 69 (V): HA 3.807 3.807 4.693 -0.886 RESID 69 (V): H 9.118 9.118 7.189 1.929 RESID 71 (D): N 119.114 119.114 121.747 -2.633 RESID 71 (D): HA 4.483 4.483 4.254 0.229 RESID 71 (D): H 8.067 8.067 8.443 -0.376 RESID 72 (V): N 112.988 112.988 116.806 -3.818 RESID 72 (V): HA 4.281 4.281 3.110 1.171 RESID 72 (V): H 6.438 6.438 7.319 -0.881 RESID 73 (A): N 125.902 125.902 128.723 -2.821 RESID 73 (A): HA 4.267 4.267 4.351 -0.084 RESID 73 (A): H 8.171 8.171 6.377 1.794 RESID 74 (E): N 120.835 120.835 122.485 -1.650 RESID 74 (E): HA 4.083 4.083 4.366 -0.283 RESID 74 (E): H 8.385 8.385 8.271 0.114 RESID 75 (Y): N 121.820 121.820 121.006 0.814 RESID 75 (Y): HA 4.394 4.394 4.804 -0.410 RESID 75 (Y): H 8.102 8.102 7.602 0.500 RESID 76 (S): N 117.881 117.881 120.611 -2.730 RESID 76 (S): H 7.718 7.718 8.864 -1.146 RESID 77 (L): N 123.835 123.835 120.414 3.421 RESID 77 (L): HA 4.092 4.092 4.110 -0.018 RESID 77 (L): H 8.033 8.033 8.655 -0.622 RESID 78 (F): N 118.893 118.893 124.832 -5.939 RESID 78 (F): HA 4.845 4.845 4.250 0.595 RESID 78 (F): H 7.822 7.822 7.625 0.197 RESID 79 (P): HA 4.331 4.331 4.236 0.095 RESID 80 (N): N 118.184 118.184 121.056 -2.872 RESID 80 (N): HA 4.680 4.680 4.740 -0.060 RESID 80 (N): H 8.106 8.106 8.233 -0.127 RESID 81 (S): HA 4.636 4.636 4.583 0.053 RESID 83 (K): N 114.696 114.696 114.607 0.089 RESID 83 (K): HA 4.223 4.223 4.603 -0.380 RESID 83 (K): H 7.361 7.361 7.355 0.006 RESID 84 (W): N 122.459 122.459 122.754 -0.295 RESID 84 (W): HA 4.003 4.003 4.837 -0.834 RESID 84 (W): H 8.020 8.020 8.503 -0.483 RESID 85 (T): N 113.482 113.482 119.269 -5.787 RESID 85 (T): HA 4.586 4.586 4.370 0.216 RESID 85 (T): H 8.833 8.833 7.965 0.868 RESID 86 (S): N 117.316 117.316 116.067 1.249 RESID 86 (S): HA 4.665 4.665 4.136 0.529 RESID 86 (S): H 7.724 7.724 7.141 0.583 RESID 87 (K): N 120.411 120.411 122.058 -1.647 RESID 87 (K): HA 4.139 4.139 4.386 -0.247 RESID 87 (K): H 8.312 8.312 8.592 -0.280 RESID 88 (V): N 117.674 117.674 112.703 4.971 RESID 88 (V): HA 4.651 4.651 4.454 0.197 RESID 88 (V): H 7.425 7.425 7.501 -0.076 RESID 89 (V): N 131.493 131.493 124.177 7.316 RESID 89 (V): HA 4.141 4.141 4.503 -0.362 RESID 89 (V): H 8.574 8.574 8.729 -0.155 RESID 90 (T): N 118.245 118.245 120.933 -2.688 RESID 90 (T): HA 5.627 5.627 5.292 0.335 RESID 90 (T): H 9.021 9.021 8.693 0.328 RESID 91 (Y): N 118.267 118.267 122.609 -4.342 RESID 91 (Y): HA 5.674 5.674 5.818 -0.144 RESID 91 (Y): H 8.555 8.555 9.310 -0.755 RESID 92 (R): N 120.260 120.260 123.466 -3.206 RESID 92 (R): HA 4.646 4.646 5.061 -0.415 RESID 92 (R): H 8.513 8.513 8.834 -0.321 RESID 93 (I): N 128.361 128.361 127.066 1.295 RESID 93 (I): HA 4.619 4.619 4.831 -0.212 RESID 93 (I): H 8.878 8.878 9.031 -0.153 RESID 94 (V): N 126.374 126.374 122.761 3.613 RESID 94 (V): HA 4.000 4.000 4.373 -0.373 RESID 94 (V): H 9.492 9.492 8.705 0.787 RESID 95 (S): N 113.303 113.303 114.358 -1.055 RESID 95 (S): HA 4.705 4.705 4.761 -0.056 RESID 95 (S): H 7.431 7.431 7.537 -0.106 RESID 96 (Y): N 117.054 117.054 121.481 -4.427 RESID 96 (Y): H 8.255 8.255 8.535 -0.280 RESID 98 (R): N 128.445 128.445 126.193 2.252 RESID 98 (R): HA 4.338 4.338 4.333 0.005 RESID 98 (R): H 8.964 8.964 8.736 0.228 RESID 99 (D): N 120.412 120.412 118.194 2.218 RESID 99 (D): HA 4.335 4.335 4.662 -0.327 RESID 99 (D): H 8.695 8.695 7.762 0.933 RESID 100 (L): N 116.851 116.851 118.664 -1.813 RESID 100 (L): HA 4.933 4.933 4.649 0.284 RESID 100 (L): H 6.902 6.902 7.088 -0.186 RESID 102 (H): HA 4.167 4.167 4.061 0.106 RESID 103 (I): N 115.469 115.469 114.578 0.891 RESID 103 (I): HA 4.173 4.173 3.842 0.331 RESID 103 (I): H 8.296 8.296 8.111 0.185 RESID 104 (T): N 119.413 119.413 117.574 1.839 RESID 104 (T): HA 4.019 4.019 4.038 -0.019 RESID 104 (T): H 6.915 6.915 7.808 -0.892 RESID 105 (V): N 123.232 123.232 121.301 1.931 RESID 105 (V): HA 3.414 3.414 3.557 -0.143 RESID 105 (V): H 7.379 7.379 7.233 0.146 RESID 106 (D): N 120.160 120.160 120.224 -0.064 RESID 106 (D): H 8.615 8.615 8.269 0.346 RESID 107 (R): N 121.041 121.041 119.165 1.876 RESID 107 (R): HA 4.090 4.090 4.145 -0.055 RESID 107 (R): H 8.372 8.372 7.834 0.538 RESID 108 (L): N 121.644 121.644 120.496 1.148 RESID 108 (L): HA 4.253 4.253 4.078 0.175 RESID 108 (L): H 8.768 8.768 7.887 0.881 RESID 109 (V): N 120.347 120.347 119.564 0.783 RESID 109 (V): HA 3.371 3.371 3.475 -0.104 RESID 109 (V): H 8.762 8.762 7.639 1.123 RESID 110 (S): N 112.949 112.949 115.916 -2.967 RESID 110 (S): HA 4.270 4.270 3.549 0.721 RESID 110 (S): H 7.605 7.605 8.182 -0.577 RESID 111 (K): N 122.434 122.434 121.259 1.175 RESID 111 (K): HA 4.042 4.042 3.951 0.091 RESID 111 (K): H 8.146 8.146 7.956 0.190 RESID 112 (A): N 124.099 124.099 121.502 2.597 RESID 112 (A): HA 4.077 4.077 3.789 0.288 RESID 112 (A): H 8.270 8.270 7.964 0.306 RESID 113 (L): N 116.251 116.251 117.371 -1.120 RESID 113 (L): HA 3.722 3.722 3.750 -0.028 RESID 113 (L): H 8.019 8.019 7.472 0.547 RESID 114 (N): N 116.659 116.659 117.237 -0.578 RESID 114 (N): HA 4.529 4.529 4.498 0.031 RESID 114 (N): H 8.197 8.197 7.576 0.621 RESID 115 (M): N 122.118 122.118 118.705 3.413 RESID 115 (M): HA 4.013 4.013 4.262 -0.249 RESID 115 (M): H 7.918 7.918 7.796 0.122 RESID 116 (W): N 117.117 117.117 117.386 -0.269 RESID 116 (W): HA 4.510 4.510 4.532 -0.022 RESID 116 (W): H 6.773 6.773 7.918 -1.145 RESID 117 (G): N 104.656 104.656 107.252 -2.596 RESID 117 (G): H 9.305 9.305 8.058 1.247 RESID 118 (K): N 118.567 118.567 120.312 -1.745 RESID 118 (K): HA 4.177 4.177 4.175 0.002 RESID 118 (K): H 7.947 7.947 7.627 0.320 RESID 119 (E): N 113.899 113.899 116.843 -2.944 RESID 119 (E): HA 4.808 4.808 4.329 0.479 RESID 119 (E): H 7.773 7.773 8.153 -0.380 RESID 120 (I): N 111.215 111.215 120.486 -9.271 RESID 120 (I): HA 5.321 5.321 4.536 0.785 RESID 120 (I): H 7.528 7.528 7.875 -0.347 RESID 121 (P): HA 4.621 4.621 4.576 0.045 RESID 122 (L): N 121.481 121.481 121.760 -0.279 RESID 122 (L): HA 4.292 4.292 4.261 0.031 RESID 122 (L): H 6.815 6.815 8.124 -1.309 RESID 123 (H): N 120.769 120.769 121.950 -1.181 RESID 123 (H): HA 4.592 4.592 4.495 0.097 RESID 123 (H): H 7.709 7.709 8.261 -0.552 RESID 124 (F): N 120.530 120.530 118.816 1.714 RESID 124 (F): HA 5.812 5.812 5.001 0.811 RESID 124 (F): H 8.306 8.306 6.930 1.376 RESID 125 (R): N 123.891 123.891 122.883 1.008 RESID 125 (R): HA 4.653 4.653 4.711 -0.058 RESID 125 (R): H 8.408 8.408 8.858 -0.450 RESID 126 (K): N 130.178 130.178 126.541 3.637 RESID 126 (K): HA 3.361 3.361 3.584 -0.223 RESID 126 (K): H 8.468 8.468 8.565 -0.097 RESID 127 (V): N 125.180 125.180 126.795 -1.615 RESID 127 (V): HA 4.508 4.508 4.304 0.204 RESID 127 (V): H 8.679 8.679 8.482 0.197 RESID 128 (V): N 117.584 117.584 122.719 -5.135 RESID 128 (V): HA 4.286 4.286 4.298 -0.012 RESID 128 (V): H 8.469 8.469 8.406 0.063 RESID 129 (W): N 119.805 119.805 119.319 0.486 RESID 129 (W): HA 4.686 4.686 4.711 -0.025 RESID 129 (W): H 7.447 7.447 7.628 -0.181 RESID 130 (G): N 109.844 109.844 113.024 -3.180 RESID 130 (G): H 8.072 8.072 7.565 0.507 RESID 131 (T): N 116.125 116.125 112.876 3.249 RESID 131 (T): HA 4.123 4.123 4.634 -0.511 RESID 131 (T): H 8.196 8.196 8.046 0.150 RESID 132 (A): N 129.613 129.613 128.944 0.669 RESID 132 (A): HA 4.511 4.511 4.475 0.036 RESID 132 (A): H 7.919 7.919 8.366 -0.447 RESID 133 (D): N 123.004 123.004 121.879 1.125 RESID 133 (D): HA 4.442 4.442 4.746 -0.304 RESID 133 (D): H 8.248 8.248 8.806 -0.558 RESID 134 (I): N 125.478 125.478 123.060 2.418 RESID 134 (I): HA 4.093 4.093 4.252 -0.159 RESID 134 (I): H 8.804 8.804 8.704 0.100 RESID 135 (M): N 127.471 127.471 127.218 0.253 RESID 135 (M): HA 5.194 5.194 4.916 0.278 RESID 135 (M): H 7.437 7.437 8.125 -0.688 RESID 136 (I): N 125.040 125.040 124.970 0.070 RESID 136 (I): HA 5.577 5.577 4.790 0.787 RESID 136 (I): H 9.085 9.085 8.576 0.509 RESID 137 (G): N 112.059 112.059 113.845 -1.786 RESID 137 (G): H 8.568 8.568 8.581 -0.013 RESID 138 (F): N 119.447 119.447 120.277 -0.830 RESID 138 (F): HA 5.454 5.454 5.388 0.066 RESID 138 (F): H 7.861 7.861 8.110 -0.249 RESID 139 (A): N 123.657 123.657 126.536 -2.879 RESID 139 (A): HA 4.735 4.735 4.716 0.019 RESID 139 (A): H 8.939 8.939 8.885 0.054 RESID 140 (R): N 118.688 118.688 120.172 -1.484 RESID 140 (R): HA 5.074 5.074 4.414 0.660 RESID 140 (R): H 8.563 8.563 8.462 0.101 RESID 141 (G): N 108.964 108.964 106.585 2.379 RESID 141 (G): H 9.018 9.018 8.019 0.999 RESID 143 (H): N 120.218 120.218 114.058 6.160 RESID 143 (H): H 8.998 8.998 7.887 1.111 RESID 145 (D): N 117.684 117.684 120.146 -2.462 RESID 145 (D): HA 4.700 4.700 4.460 0.239 RESID 145 (D): H 7.088 7.088 8.543 -1.455 RESID 146 (S): HA 4.140 4.140 4.328 -0.188 RESID 146 (S): H 8.220 8.220 7.444 0.776 RESID 147 (Y): N 120.867 120.867 125.328 -4.461 RESID 147 (Y): HA 4.788 4.788 4.230 0.558 RESID 147 (Y): H 7.459 7.459 8.755 -1.296 RESID 149 (F): N 120.630 120.630 120.854 -0.224 RESID 149 (F): H 8.018 8.018 8.625 -0.607 RESID 150 (D): N 115.626 115.626 116.027 -0.401 RESID 150 (D): HA 4.843 4.843 4.296 0.547 RESID 150 (D): H 7.543 7.543 7.864 -0.321 RESID 151 (G): N 110.700 110.700 107.477 3.223 RESID 151 (G): H 9.074 9.074 8.441 0.633 RESID 152 (P): HA 4.026 4.026 4.461 -0.435 RESID 153 (G): N 118.786 118.786 116.067 2.719 RESID 153 (G): H 11.385 11.385 7.914 3.471 RESID 154 (N): N 120.613 120.613 123.993 -3.380 RESID 154 (N): HA 4.198 4.198 4.300 -0.102 RESID 154 (N): H 9.225 9.225 8.535 0.690 RESID 155 (T): N 118.700 118.700 115.286 3.414 RESID 155 (T): HA 5.542 5.542 4.037 1.505 RESID 155 (T): H 9.519 9.519 8.769 0.750 RESID 156 (L): N 122.765 122.765 122.695 0.070 RESID 156 (L): HA 4.942 4.942 4.877 0.065 RESID 156 (L): H 8.500 8.500 8.717 -0.217 RESID 157 (A): N 115.545 115.545 117.707 -2.162 RESID 157 (A): HA 5.007 5.007 5.248 -0.241 RESID 157 (A): H 7.545 7.545 7.494 0.051 RESID 158 (H): N 111.868 111.868 115.732 -3.864 RESID 158 (H): HA 4.617 4.617 5.063 -0.446 RESID 158 (H): H 8.774 8.774 8.291 0.483 RESID 159 (A): N 118.565 118.565 121.643 -3.078 RESID 159 (A): HA 4.657 4.657 4.343 0.314 RESID 159 (A): H 6.114 6.114 8.173 -2.059 RESID 160 (F): N 118.042 118.042 120.840 -2.798 RESID 160 (F): HA 4.481 4.481 4.565 -0.084 RESID 160 (F): H 7.897 7.897 8.328 -0.431 RESID 161 (A): N 123.548 123.548 127.412 -3.864 RESID 161 (A): HA 4.483 4.483 4.313 0.170 RESID 161 (A): H 8.089 8.089 8.610 -0.521 RESID 162 (P): HA 2.871 2.871 4.543 -1.672 RESID 163 (G): N 107.255 107.255 109.887 -2.632 RESID 163 (G): H 5.992 5.992 8.203 -2.211 RESID 165 (G): H 9.149 9.149 7.887 1.262 RESID 166 (L): HA 4.153 4.153 4.108 0.045 RESID 167 (G): N 103.338 103.338 103.788 -0.450 RESID 167 (G): H 7.774 7.774 7.529 0.245 RESID 168 (G): N 121.031 121.031 110.159 10.872 RESID 168 (G): H 7.685 7.685 8.505 -0.820 RESID 169 (D): N 123.703 123.703 123.629 0.074 RESID 169 (D): H 8.578 8.578 7.941 0.637 RESID 170 (A): N 119.569 119.569 124.756 -5.187 RESID 170 (A): HA 4.704 4.704 4.817 -0.113 RESID 170 (A): H 8.371 8.371 8.198 0.173 RESID 171 (H): N 120.286 120.286 120.075 0.211 RESID 171 (H): HA 5.730 5.730 4.757 0.973 RESID 171 (H): H 8.513 8.513 8.524 -0.011 RESID 172 (F): N 120.919 120.919 124.537 -3.618 RESID 172 (F): H 8.457 8.457 8.758 -0.301 RESID 173 (D): N 123.993 123.993 121.510 2.483 RESID 173 (D): HA 3.896 3.896 4.995 -1.099 RESID 173 (D): H 7.915 7.915 8.812 -0.897 RESID 174 (E): N 132.684 132.684 125.953 6.731 RESID 174 (E): H 9.461 9.461 8.415 1.046 RESID 175 (D): N 117.313 117.313 118.539 -1.226 RESID 175 (D): HA 4.797 4.797 4.594 0.203 RESID 175 (D): H 8.756 8.756 8.606 0.150 RESID 176 (E): N 116.511 116.511 119.891 -3.380 RESID 176 (E): H 7.154 7.154 7.616 -0.462 RESID 177 (R): N 121.920 121.920 122.420 -0.500 RESID 177 (R): HA 4.625 4.625 4.452 0.173 RESID 177 (R): H 7.555 7.555 8.197 -0.642 RESID 178 (W): N 129.182 129.182 127.804 1.378 RESID 178 (W): HA 5.113 5.113 5.201 -0.088 RESID 178 (W): H 8.788 8.788 9.336 -0.548 RESID 179 (T): N 112.874 112.874 113.370 -0.496 RESID 179 (T): HA 5.015 5.015 4.731 0.284 RESID 179 (T): H 8.946 8.946 8.658 0.288 RESID 180 (D): N 121.969 121.969 126.668 -4.699 RESID 180 (D): HA 4.422 4.422 4.718 -0.296 RESID 180 (D): H 8.478 8.478 8.762 -0.284 RESID 181 (G): N 110.059 110.059 108.774 1.285 RESID 181 (G): H 8.572 8.572 8.519 0.053 RESID 182 (S): N 115.564 115.564 116.548 -0.984 RESID 182 (S): HA 4.599 4.599 4.507 0.092 RESID 182 (S): H 8.173 8.173 7.998 0.175 RESID 183 (S): N 117.066 117.066 114.081 2.985 RESID 183 (S): H 7.819 7.819 8.622 -0.803 RESID 184 (L): N 121.954 121.954 122.394 -0.440 RESID 184 (L): HA 4.362 4.362 4.458 -0.096 RESID 184 (L): H 8.104 8.104 7.575 0.529 RESID 185 (G): N 108.989 108.989 106.269 2.720 RESID 185 (G): H 7.954 7.954 7.324 0.630 RESID 186 (I): N 123.084 123.084 120.855 2.229 RESID 186 (I): HA 3.779 3.779 3.614 0.165 RESID 186 (I): H 8.878 8.878 8.025 0.853 RESID 187 (N): N 126.999 126.999 126.818 0.181 RESID 187 (N): HA 4.396 4.396 4.941 -0.545 RESID 187 (N): H 8.575 8.575 7.981 0.594 RESID 188 (F): N 129.819 129.819 127.821 1.998 RESID 188 (F): HA 4.591 4.591 4.358 0.233 RESID 188 (F): H 9.365 9.365 8.702 0.663 RESID 189 (L): N 119.292 119.292 121.147 -1.855 RESID 189 (L): HA 3.833 3.833 3.711 0.122 RESID 189 (L): H 8.551 8.551 7.867 0.684 RESID 191 (A): N 120.347 120.347 119.174 1.173 RESID 191 (A): HA 4.297 4.297 4.385 -0.088 RESID 191 (A): H 7.973 7.973 7.513 0.460 RESID 192 (A): N 121.365 121.365 120.859 0.506 RESID 192 (A): HA 4.017 4.017 3.901 0.116 RESID 192 (A): H 9.258 9.258 8.070 1.188 RESID 193 (T): N 117.027 117.027 112.885 4.142 RESID 193 (T): HA 3.825 3.825 3.907 -0.082 RESID 193 (T): H 8.209 8.209 7.490 0.719 RESID 194 (H): N 120.231 120.231 122.917 -2.686 RESID 194 (H): HA 4.233 4.233 4.461 -0.228 RESID 194 (H): H 7.805 7.805 8.285 -0.480 RESID 195 (A): N 121.346 121.346 121.035 0.311 RESID 195 (A): HA 4.180 4.180 3.980 0.200 RESID 195 (A): H 8.693 8.693 7.770 0.923 RESID 196 (L): N 114.951 114.951 119.803 -4.852 RESID 196 (L): HA 4.158 4.158 4.150 0.008 RESID 196 (L): H 8.714 8.714 8.354 0.360 RESID 197 (G): N 107.954 107.954 105.474 2.480 RESID 197 (G): H 7.540 7.540 8.690 -1.150 RESID 198 (H): N 121.996 121.996 121.215 0.781 RESID 198 (H): HA 4.809 4.809 4.327 0.482 RESID 198 (H): H 7.205 7.205 7.496 -0.291 RESID 199 (S): N 118.570 118.570 113.717 4.853 RESID 199 (S): HA 4.448 4.448 4.366 0.082 RESID 199 (S): H 7.886 7.886 7.786 0.100 RESID 200 (L): N 114.779 114.779 120.206 -5.427 RESID 200 (L): H 7.106 7.106 8.081 -0.975 RESID 201 (G): N 108.350 108.350 104.803 3.547 RESID 201 (G): H 8.213 8.213 7.466 0.747 RESID 202 (M): N 119.623 119.623 120.374 -0.751 RESID 202 (M): HA 4.484 4.484 4.353 0.131 RESID 202 (M): H 8.189 8.189 8.227 -0.038 RESID 203 (G): N 109.770 109.770 108.670 1.100 RESID 203 (G): H 8.413 8.413 8.152 0.261 RESID 204 (H): N 115.793 115.793 116.291 -0.498 RESID 204 (H): HA 5.374 5.374 4.876 0.498 RESID 204 (H): H 8.383 8.383 8.232 0.151 RESID 205 (S): N 115.497 115.497 113.638 1.859 RESID 205 (S): HA 4.721 4.721 4.611 0.110 RESID 205 (S): H 7.223 7.223 8.275 -1.052 RESID 206 (S): N 119.268 119.268 115.317 3.951 RESID 206 (S): HA 3.721 3.721 4.250 -0.529 RESID 206 (S): H 8.290 8.290 8.555 -0.265 RESID 207 (D): N 126.656 126.656 120.947 5.709 RESID 207 (D): H 8.541 8.541 7.529 1.012 RESID 209 (N): N 115.911 115.911 114.303 1.608 RESID 209 (N): HA 4.616 4.616 4.826 -0.210 RESID 209 (N): H 8.374 8.374 8.577 -0.203 RESID 210 (A): N 124.929 124.929 123.193 1.736 RESID 210 (A): HA 4.154 4.154 4.534 -0.380 RESID 210 (A): H 8.182 8.182 7.465 0.717 RESID 211 (V): N 130.383 130.383 123.591 6.792 RESID 211 (V): HA 4.250 4.250 3.603 0.647 RESID 211 (V): H 11.554 11.554 9.432 2.122 RESID 212 (M): N 113.319 113.319 114.641 -1.322 RESID 212 (M): H 7.741 7.741 8.602 -0.861 RESID 213 (Y): N 130.006 130.006 122.523 7.483 RESID 213 (Y): H 7.899 7.899 7.528 0.371 RESID 215 (T): N 104.747 104.747 111.734 -6.987 RESID 215 (T): HA 4.404 4.404 4.511 -0.107 RESID 215 (T): H 6.402 6.402 7.460 -1.058 RESID 216 (Y): N 124.699 124.699 121.961 2.738 RESID 216 (Y): H 8.341 8.341 8.588 -0.247 RESID 217 (G): N 116.288 116.288 112.328 3.960 RESID 217 (G): H 7.685 7.685 7.283 0.402 RESID 218 (N): N 119.920 119.920 117.587 2.333 RESID 218 (N): HA 4.620 4.620 4.254 0.366 RESID 218 (N): H 8.221 8.221 8.671 -0.450 RESID 219 (G): N 109.601 109.601 110.683 -1.082 RESID 219 (G): H 8.072 8.072 7.975 0.097 RESID 220 (D): N 123.006 123.006 123.873 -0.867 RESID 220 (D): H 8.280 8.280 8.166 0.114 RESID 222 (Q): N 116.642 116.642 124.858 -8.216 RESID 222 (Q): H 8.215 8.215 8.764 -0.549 RESID 223 (N): N 118.361 118.361 115.341 3.020 RESID 223 (N): H 7.970 7.970 8.205 -0.235 RESID 225 (K): N 122.215 122.215 124.815 -2.600 RESID 225 (K): HA 4.416 4.416 4.741 -0.325 RESID 225 (K): H 7.656 7.656 8.289 -0.633 RESID 226 (L): N 119.165 119.165 122.612 -3.447 RESID 226 (L): HA 4.088 4.088 4.371 -0.283 RESID 226 (L): H 7.984 7.984 8.519 -0.535 RESID 227 (S): N 120.520 120.520 117.881 2.639 RESID 227 (S): HA 4.676 4.676 4.697 -0.021 RESID 227 (S): H 9.646 9.646 9.076 0.570 RESID 228 (Q): HA 4.674 4.674 4.042 0.632 RESID 229 (D): HA 4.374 4.374 4.512 -0.138 RESID 229 (D): H 8.113 8.113 7.604 0.509 RESID 230 (D): N 119.878 119.878 121.188 -1.310 RESID 230 (D): HA 4.338 4.338 4.406 -0.068 RESID 230 (D): H 7.397 7.397 7.593 -0.196 RESID 231 (I): N 120.389 120.389 118.135 2.254 RESID 231 (I): HA 3.655 3.655 3.868 -0.213 RESID 231 (I): H 8.100 8.100 7.506 0.594 RESID 232 (K): N 119.084 119.084 119.622 -0.538 RESID 232 (K): HA 4.095 4.095 4.470 -0.375 RESID 232 (K): H 8.581 8.581 7.578 1.003 RESID 233 (G): N 106.424 106.424 107.056 -0.632 RESID 233 (G): H 8.061 8.061 7.480 0.581 RESID 234 (I): N 125.166 125.166 122.717 2.449 RESID 234 (I): H 8.517 8.517 7.254 1.263 RESID 235 (Q): N 122.969 122.969 117.501 5.468 RESID 235 (Q): HA 4.381 4.381 3.274 1.107 RESID 235 (Q): H 8.291 8.291 8.245 0.046 RESID 236 (K): N 123.770 123.770 118.726 5.044 RESID 236 (K): H 8.035 8.035 7.421 0.614 RESID 237 (L): N 116.854 116.854 120.078 -3.224 RESID 237 (L): HA 3.959 3.959 4.237 -0.278 RESID 237 (L): H 6.886 6.886 7.094 -0.208 RESID 238 (Y): N 112.132 112.132 113.454 -1.322 RESID 238 (Y): HA 4.626 4.626 4.730 -0.104 RESID 238 (Y): H 7.459 7.459 6.928 0.531 RESID 239 (G): N 110.898 110.898 108.989 1.909 RESID 239 (G): H 8.442 8.442 7.534 0.908 RESID 240 (K): N 114.400 114.400 122.793 -8.393 RESID 240 (K): HA 4.804 4.804 4.465 0.339 RESID 240 (K): H 7.865 7.865 8.446 -0.581 RESID 241 (R): N 123.851 123.851 122.688 1.163 RESID 241 (R): H 7.760 7.760 8.523 -0.763 RESID 242 (S): N 135.647 135.647 117.649 17.998 RESID 242 (S): H 9.158 9.158 8.478 0.680 N HA C CA CB H RESID 4 (A): 7.241 ----- ----- ----- ----- -0.403 RESID 5 (G): 4.590 ----- ----- ----- ----- 0.859 RESID 6 (G): 0.182 ----- ----- ----- ----- 0.727 RESID 7 (M): -1.183 ----- ----- ----- ----- 0.628 RESID 8 (S): -2.292 -0.213 ----- ----- ----- 0.323 RESID 9 (E): -1.858 -0.053 ----- ----- ----- -0.188 RESID 10 (L): 0.214 ----- ----- ----- ----- -0.029 RESID 11 (Q): 0.261 0.128 ----- ----- ----- -0.173 RESID 12 (W): -0.339 ----- ----- ----- ----- 0.050 RESID 13 (E): 3.464 ----- ----- ----- ----- 0.587 RESID 14 (Q): 1.119 0.354 ----- ----- ----- 0.158 RESID 15 (A): 1.400 0.669 ----- ----- ----- 0.440 RESID 16 (Q): 1.261 -0.105 ----- ----- ----- 0.645 RESID 17 (D): -0.060 0.135 ----- ----- ----- 0.026 RESID 18 (Y): 4.278 ----- ----- ----- ----- 0.670 RESID 19 (L): -1.427 -0.088 ----- ----- ----- 1.110 RESID 20 (K): 5.393 0.093 ----- ----- ----- 0.997 RESID 21 (R): -0.989 -0.444 ----- ----- ----- 0.270 RESID 22 (F): -5.353 ----- ----- ----- ----- -0.070 RESID 23 (Y): 2.017 ----- ----- ----- ----- -0.371 RESID 24 (L): -0.042 -0.578 ----- ----- ----- -0.947 RESID 25 (Y): -4.868 -0.062 ----- ----- ----- -0.729 RESID 26 (D): 1.419 -0.211 ----- ----- ----- -0.283 RESID 28 (E): 1.524 -0.065 ----- ----- ----- 0.415 RESID 29 (T): 0.153 0.045 ----- ----- ----- -1.402 RESID 30 (K): 0.224 0.173 ----- ----- ----- 0.616 RESID 32 (A): -1.636 0.097 ----- ----- ----- -0.426 RESID 33 (N): 0.249 0.182 ----- ----- ----- 0.212 RESID 34 (S): -0.374 0.294 ----- ----- ----- 0.381 RESID 35 (L): 4.001 -0.507 ----- ----- ----- -0.133 RESID 36 (E): -0.465 -0.116 ----- ----- ----- 0.327 RESID 37 (A): -1.621 0.011 ----- ----- ----- -0.606 RESID 38 (K): 0.490 0.226 ----- ----- ----- 0.218 RESID 39 (L): 2.477 -0.085 ----- ----- ----- 0.241 RESID 40 (K): -1.436 0.720 ----- ----- ----- 0.190 RESID 41 (E): 2.157 -0.068 ----- ----- ----- -0.174 RESID 42 (M): 3.816 -0.501 ----- ----- ----- 0.063 RESID 43 (Q): 0.563 -0.377 ----- ----- ----- 0.634 RESID 44 (K): -0.688 -0.140 ----- ----- ----- 0.044 RESID 45 (F): 3.015 -0.490 ----- ----- ----- 0.767 RESID 46 (F): -4.654 0.193 ----- ----- ----- -0.335 RESID 47 (G): 4.756 ----- ----- ----- ----- -0.037 RESID 48 (L): -1.102 ----- ----- ----- ----- 0.595 RESID 49 (P): ----- -0.196 ----- ----- ----- ----- RESID 50 (I): 4.289 ----- ----- ----- ----- 0.624 RESID 51 (T): -1.696 ----- ----- ----- ----- -0.495 RESID 52 (G): 0.152 ----- ----- ----- ----- -0.334 RESID 53 (M): -3.863 -0.528 ----- ----- ----- 0.309 RESID 54 (L): -4.282 -0.882 ----- ----- ----- -0.759 RESID 55 (N): -2.786 -0.096 ----- ----- ----- -1.606 RESID 56 (S): 5.089 0.118 ----- ----- ----- 0.321 RESID 57 (R): 2.712 0.080 ----- ----- ----- -0.713 RESID 58 (V): 2.342 0.107 ----- ----- ----- -0.231 RESID 59 (I): 1.417 -0.486 ----- ----- ----- -0.598 RESID 60 (E): -1.135 ----- ----- ----- ----- 0.443 RESID 61 (I): 2.543 -0.350 ----- ----- ----- -0.251 RESID 62 (M): 4.721 -0.709 ----- ----- ----- 0.655 RESID 63 (Q): -0.088 -0.052 ----- ----- ----- -0.315 RESID 64 (K): 0.937 0.176 ----- ----- ----- -0.038 RESID 66 (R): -9.108 -0.641 ----- ----- ----- 0.328 RESID 67 (C): 1.674 -0.250 ----- ----- ----- -1.000 RESID 68 (G): -0.847 ----- ----- ----- ----- 0.599 RESID 69 (V): 11.954 -0.886 ----- ----- ----- 1.929 RESID 71 (D): -2.633 0.229 ----- ----- ----- -0.376 RESID 72 (V): -3.818 1.171 ----- ----- ----- -0.881 RESID 73 (A): -2.821 -0.084 ----- ----- ----- 1.794 RESID 74 (E): -1.650 -0.283 ----- ----- ----- 0.114 RESID 75 (Y): 0.814 -0.410 ----- ----- ----- 0.500 RESID 76 (S): -2.730 ----- ----- ----- ----- -1.146 RESID 77 (L): 3.421 -0.018 ----- ----- ----- -0.622 RESID 78 (F): -5.939 0.595 ----- ----- ----- 0.197 RESID 79 (P): ----- 0.095 ----- ----- ----- ----- RESID 80 (N): -2.872 -0.060 ----- ----- ----- -0.127 RESID 81 (S): ----- 0.053 ----- ----- ----- ----- RESID 83 (K): 0.089 -0.380 ----- ----- ----- 0.006 RESID 84 (W): -0.295 -0.834 ----- ----- ----- -0.483 RESID 85 (T): -5.787 0.216 ----- ----- ----- 0.868 RESID 86 (S): 1.249 0.529 ----- ----- ----- 0.583 RESID 87 (K): -1.647 -0.247 ----- ----- ----- -0.280 RESID 88 (V): 4.971 0.197 ----- ----- ----- -0.076 RESID 89 (V): 7.316 -0.362 ----- ----- ----- -0.155 RESID 90 (T): -2.688 0.335 ----- ----- ----- 0.328 RESID 91 (Y): -4.342 -0.144 ----- ----- ----- -0.755 RESID 92 (R): -3.206 -0.415 ----- ----- ----- -0.321 RESID 93 (I): 1.295 -0.212 ----- ----- ----- -0.153 RESID 94 (V): 3.613 -0.373 ----- ----- ----- 0.787 RESID 95 (S): -1.055 -0.056 ----- ----- ----- -0.106 RESID 96 (Y): -4.427 ----- ----- ----- ----- -0.280 RESID 98 (R): 2.252 0.005 ----- ----- ----- 0.228 RESID 99 (D): 2.218 -0.327 ----- ----- ----- 0.933 RESID 100 (L): -1.813 0.284 ----- ----- ----- -0.186 RESID 102 (H): ----- 0.106 ----- ----- ----- ----- RESID 103 (I): 0.891 0.331 ----- ----- ----- 0.185 RESID 104 (T): 1.839 -0.019 ----- ----- ----- -0.892 RESID 105 (V): 1.931 -0.143 ----- ----- ----- 0.146 RESID 106 (D): -0.064 ----- ----- ----- ----- 0.346 RESID 107 (R): 1.876 -0.055 ----- ----- ----- 0.538 RESID 108 (L): 1.148 0.175 ----- ----- ----- 0.881 RESID 109 (V): 0.783 -0.104 ----- ----- ----- 1.123 RESID 110 (S): -2.967 0.721 ----- ----- ----- -0.577 RESID 111 (K): 1.175 0.091 ----- ----- ----- 0.190 RESID 112 (A): 2.597 0.288 ----- ----- ----- 0.306 RESID 113 (L): -1.120 -0.028 ----- ----- ----- 0.547 RESID 114 (N): -0.578 0.031 ----- ----- ----- 0.621 RESID 115 (M): 3.413 -0.249 ----- ----- ----- 0.122 RESID 116 (W): -0.269 -0.022 ----- ----- ----- -1.145 RESID 117 (G): -2.596 ----- ----- ----- ----- 1.247 RESID 118 (K): -1.745 0.002 ----- ----- ----- 0.320 RESID 119 (E): -2.944 0.479 ----- ----- ----- -0.380 RESID 120 (I): -9.271 0.785 ----- ----- ----- -0.347 RESID 121 (P): ----- 0.045 ----- ----- ----- ----- RESID 122 (L): -0.279 0.031 ----- ----- ----- -1.309 RESID 123 (H): -1.181 0.097 ----- ----- ----- -0.552 RESID 124 (F): 1.714 0.811 ----- ----- ----- 1.376 RESID 125 (R): 1.008 -0.058 ----- ----- ----- -0.450 RESID 126 (K): 3.637 -0.223 ----- ----- ----- -0.097 RESID 127 (V): -1.615 0.204 ----- ----- ----- 0.197 RESID 128 (V): -5.135 -0.012 ----- ----- ----- 0.063 RESID 129 (W): 0.486 -0.025 ----- ----- ----- -0.181 RESID 130 (G): -3.180 ----- ----- ----- ----- 0.507 RESID 131 (T): 3.249 -0.511 ----- ----- ----- 0.150 RESID 132 (A): 0.669 0.036 ----- ----- ----- -0.447 RESID 133 (D): 1.125 -0.304 ----- ----- ----- -0.558 RESID 134 (I): 2.418 -0.159 ----- ----- ----- 0.100 RESID 135 (M): 0.253 0.278 ----- ----- ----- -0.688 RESID 136 (I): 0.070 0.787 ----- ----- ----- 0.509 RESID 137 (G): -1.786 ----- ----- ----- ----- -0.013 RESID 138 (F): -0.830 0.066 ----- ----- ----- -0.249 RESID 139 (A): -2.879 0.019 ----- ----- ----- 0.054 RESID 140 (R): -1.484 0.660 ----- ----- ----- 0.101 RESID 141 (G): 2.379 ----- ----- ----- ----- 0.999 RESID 143 (H): 6.160 ----- ----- ----- ----- 1.111 RESID 145 (D): -2.462 0.239 ----- ----- ----- -1.455 RESID 146 (S): ----- -0.188 ----- ----- ----- 0.776 RESID 147 (Y): -4.461 0.558 ----- ----- ----- -1.296 RESID 149 (F): -0.224 ----- ----- ----- ----- -0.607 RESID 150 (D): -0.401 0.547 ----- ----- ----- -0.321 RESID 151 (G): 3.223 ----- ----- ----- ----- 0.633 RESID 152 (P): ----- -0.435 ----- ----- ----- ----- RESID 153 (G): 2.719 ----- ----- ----- ----- 3.471 RESID 154 (N): -3.380 -0.102 ----- ----- ----- 0.690 RESID 155 (T): 3.414 1.505 ----- ----- ----- 0.750 RESID 156 (L): 0.070 0.065 ----- ----- ----- -0.217 RESID 157 (A): -2.162 -0.241 ----- ----- ----- 0.051 RESID 158 (H): -3.864 -0.446 ----- ----- ----- 0.483 RESID 159 (A): -3.078 0.314 ----- ----- ----- -2.059 RESID 160 (F): -2.798 -0.084 ----- ----- ----- -0.431 RESID 161 (A): -3.864 0.170 ----- ----- ----- -0.521 RESID 162 (P): ----- -1.672 ----- ----- ----- ----- RESID 163 (G): -2.632 ----- ----- ----- ----- -2.211 RESID 165 (G): ----- ----- ----- ----- ----- 1.262 RESID 166 (L): ----- 0.045 ----- ----- ----- ----- RESID 167 (G): -0.450 ----- ----- ----- ----- 0.245 RESID 168 (G): 10.872 ----- ----- ----- ----- -0.820 RESID 169 (D): 0.074 ----- ----- ----- ----- 0.637 RESID 170 (A): -5.187 -0.113 ----- ----- ----- 0.173 RESID 171 (H): 0.211 0.973 ----- ----- ----- -0.011 RESID 172 (F): -3.618 ----- ----- ----- ----- -0.301 RESID 173 (D): 2.483 -1.099 ----- ----- ----- -0.897 RESID 174 (E): 6.731 ----- ----- ----- ----- 1.046 RESID 175 (D): -1.226 0.203 ----- ----- ----- 0.150 RESID 176 (E): -3.380 ----- ----- ----- ----- -0.462 RESID 177 (R): -0.500 0.173 ----- ----- ----- -0.642 RESID 178 (W): 1.378 -0.088 ----- ----- ----- -0.548 RESID 179 (T): -0.496 0.284 ----- ----- ----- 0.288 RESID 180 (D): -4.699 -0.296 ----- ----- ----- -0.284 RESID 181 (G): 1.285 ----- ----- ----- ----- 0.053 RESID 182 (S): -0.984 0.092 ----- ----- ----- 0.175 RESID 183 (S): 2.985 ----- ----- ----- ----- -0.803 RESID 184 (L): -0.440 -0.096 ----- ----- ----- 0.529 RESID 185 (G): 2.720 ----- ----- ----- ----- 0.630 RESID 186 (I): 2.229 0.165 ----- ----- ----- 0.853 RESID 187 (N): 0.181 -0.545 ----- ----- ----- 0.594 RESID 188 (F): 1.998 0.233 ----- ----- ----- 0.663 RESID 189 (L): -1.855 0.122 ----- ----- ----- 0.684 RESID 191 (A): 1.173 -0.088 ----- ----- ----- 0.460 RESID 192 (A): 0.506 0.116 ----- ----- ----- 1.188 RESID 193 (T): 4.142 -0.082 ----- ----- ----- 0.719 RESID 194 (H): -2.686 -0.228 ----- ----- ----- -0.480 RESID 195 (A): 0.311 0.200 ----- ----- ----- 0.923 RESID 196 (L): -4.852 0.008 ----- ----- ----- 0.360 RESID 197 (G): 2.480 ----- ----- ----- ----- -1.150 RESID 198 (H): 0.781 0.482 ----- ----- ----- -0.291 RESID 199 (S): 4.853 0.082 ----- ----- ----- 0.100 RESID 200 (L): -5.427 ----- ----- ----- ----- -0.975 RESID 201 (G): 3.547 ----- ----- ----- ----- 0.747 RESID 202 (M): -0.751 0.131 ----- ----- ----- -0.038 RESID 203 (G): 1.100 ----- ----- ----- ----- 0.261 RESID 204 (H): -0.498 0.498 ----- ----- ----- 0.151 RESID 205 (S): 1.859 0.110 ----- ----- ----- -1.052 RESID 206 (S): 3.951 -0.529 ----- ----- ----- -0.265 RESID 207 (D): 5.709 ----- ----- ----- ----- 1.012 RESID 209 (N): 1.608 -0.210 ----- ----- ----- -0.203 RESID 210 (A): 1.736 -0.380 ----- ----- ----- 0.717 RESID 211 (V): 6.792 0.647 ----- ----- ----- 2.122 RESID 212 (M): -1.322 ----- ----- ----- ----- -0.861 RESID 213 (Y): 7.483 ----- ----- ----- ----- 0.371 RESID 215 (T): -6.987 -0.107 ----- ----- ----- -1.058 RESID 216 (Y): 2.738 ----- ----- ----- ----- -0.247 RESID 217 (G): 3.960 ----- ----- ----- ----- 0.402 RESID 218 (N): 2.333 0.366 ----- ----- ----- -0.450 RESID 219 (G): -1.082 ----- ----- ----- ----- 0.097 RESID 220 (D): -0.867 ----- ----- ----- ----- 0.114 RESID 222 (Q): -8.216 ----- ----- ----- ----- -0.549 RESID 223 (N): 3.020 ----- ----- ----- ----- -0.235 RESID 225 (K): -2.600 -0.325 ----- ----- ----- -0.633 RESID 226 (L): -3.447 -0.283 ----- ----- ----- -0.535 RESID 227 (S): 2.639 -0.021 ----- ----- ----- 0.570 RESID 228 (Q): ----- 0.632 ----- ----- ----- ----- RESID 229 (D): ----- -0.138 ----- ----- ----- 0.509 RESID 230 (D): -1.310 -0.068 ----- ----- ----- -0.196 RESID 231 (I): 2.254 -0.213 ----- ----- ----- 0.594 RESID 232 (K): -0.538 -0.375 ----- ----- ----- 1.003 RESID 233 (G): -0.632 ----- ----- ----- ----- 0.581 RESID 234 (I): 2.449 ----- ----- ----- ----- 1.263 RESID 235 (Q): 5.468 1.107 ----- ----- ----- 0.046 RESID 236 (K): 5.044 ----- ----- ----- ----- 0.614 RESID 237 (L): -3.224 -0.278 ----- ----- ----- -0.208 RESID 238 (Y): -1.322 -0.104 ----- ----- ----- 0.531 RESID 239 (G): 1.909 ----- ----- ----- ----- 0.908 RESID 240 (K): -8.393 0.339 ----- ----- ----- -0.581 RESID 241 (R): 1.163 ----- ----- ----- ----- -0.763 RESID 242 (S): 17.998 ----- ----- ----- ----- 0.680 DATA CS_STAT_INFO N RMS: 3.512 ppm Count: 212 Average Difference: -0.244 +/- 3.511 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 205 Average Difference: -0.001 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.718 ppm Count: 215 Average Difference: -0.078 +/- 0.715 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 121.461 0.229 RESID 3 (E): H 8.332 8.332 8.771 -0.439 RESID 4 (A): N 124.526 124.526 119.234 5.292 RESID 4 (A): H 8.111 8.111 8.338 -0.227 RESID 5 (G): N 108.229 108.229 107.415 0.814 RESID 5 (G): H 8.286 8.286 7.662 0.624 RESID 6 (G): N 108.867 108.867 108.377 0.490 RESID 6 (G): H 8.239 8.239 7.806 0.433 RESID 7 (M): N 119.984 119.984 121.497 -1.513 RESID 7 (M): H 8.044 8.044 7.258 0.786 RESID 8 (S): N 118.771 118.771 120.238 -1.467 RESID 8 (S): HA 4.239 4.239 4.567 -0.328 RESID 8 (S): H 8.738 8.738 8.631 0.107 RESID 9 (E): N 122.551 122.551 130.354 -7.803 RESID 9 (E): HA 4.252 4.252 4.274 -0.022 RESID 9 (E): H 8.919 8.919 9.271 -0.352 RESID 10 (L): N 120.638 120.638 120.292 0.346 RESID 10 (L): H 8.017 8.017 7.948 0.069 RESID 11 (Q): N 119.889 119.889 118.602 1.287 RESID 11 (Q): HA 4.134 4.134 3.975 0.159 RESID 11 (Q): H 7.807 7.807 7.634 0.173 RESID 12 (W): N 120.951 120.951 121.317 -0.366 RESID 12 (W): H 8.202 8.202 8.697 -0.495 RESID 13 (E): N 121.870 121.870 118.499 3.371 RESID 13 (E): H 8.436 8.436 8.004 0.432 RESID 14 (Q): N 120.646 120.646 118.210 2.436 RESID 14 (Q): HA 4.169 4.169 3.819 0.350 RESID 14 (Q): H 8.159 8.159 7.323 0.836 RESID 15 (A): N 123.216 123.216 123.502 -0.286 RESID 15 (A): HA 4.338 4.338 3.647 0.691 RESID 15 (A): H 8.355 8.355 7.872 0.483 RESID 16 (Q): N 117.766 117.766 116.186 1.580 RESID 16 (Q): HA 3.705 3.705 3.892 -0.187 RESID 16 (Q): H 8.440 8.440 7.616 0.824 RESID 17 (D): N 120.090 120.090 119.559 0.531 RESID 17 (D): HA 4.463 4.463 4.423 0.040 RESID 17 (D): H 7.899 7.899 7.497 0.402 RESID 18 (Y): N 122.296 122.296 119.789 2.507 RESID 18 (Y): H 8.264 8.264 8.549 -0.285 RESID 19 (L): N 117.675 117.675 120.355 -2.680 RESID 19 (L): HA 4.125 4.125 4.252 -0.127 RESID 19 (L): H 8.687 8.687 8.387 0.300 RESID 20 (K): N 124.620 124.620 117.621 6.999 RESID 20 (K): HA 4.143 4.143 4.328 -0.185 RESID 20 (K): H 8.790 8.790 8.106 0.684 RESID 21 (R): N 117.608 117.608 116.424 1.184 RESID 21 (R): HA 3.697 3.697 4.254 -0.557 RESID 21 (R): H 7.835 7.835 7.481 0.354 RESID 22 (F): N 112.136 112.136 118.721 -6.585 RESID 22 (F): H 8.003 8.003 7.949 0.054 RESID 23 (Y): N 116.244 116.244 114.136 2.108 RESID 23 (Y): H 7.678 7.678 7.468 0.210 RESID 24 (L): N 115.582 115.582 115.432 0.150 RESID 24 (L): HA 4.135 4.135 4.596 -0.461 RESID 24 (L): H 7.238 7.238 8.209 -0.971 RESID 25 (Y): N 119.996 119.996 123.367 -3.371 RESID 25 (Y): HA 4.405 4.405 4.611 -0.206 RESID 25 (Y): H 7.826 7.826 8.486 -0.660 RESID 26 (D): N 129.292 129.292 127.363 1.929 RESID 26 (D): HA 4.461 4.461 4.687 -0.226 RESID 26 (D): H 8.121 8.121 8.191 -0.070 RESID 28 (E): N 122.115 122.115 120.283 1.832 RESID 28 (E): HA 4.281 4.281 4.213 0.068 RESID 28 (E): H 8.262 8.262 8.570 -0.308 RESID 29 (T): N 114.171 114.171 112.787 1.384 RESID 29 (T): HA 4.222 4.222 4.237 -0.015 RESID 29 (T): H 7.496 7.496 7.768 -0.272 RESID 30 (K): N 123.019 123.019 122.886 0.133 RESID 30 (K): HA 4.218 4.218 4.224 -0.006 RESID 30 (K): H 8.154 8.154 7.228 0.926 RESID 32 (A): N 126.481 126.481 122.246 4.235 RESID 32 (A): HA 4.250 4.250 4.042 0.208 RESID 32 (A): H 8.424 8.424 8.758 -0.334 RESID 33 (N): N 116.834 116.834 115.890 0.944 RESID 33 (N): HA 4.698 4.698 4.645 0.053 RESID 33 (N): H 8.312 8.312 8.060 0.252 RESID 34 (S): N 116.960 116.960 117.314 -0.354 RESID 34 (S): HA 4.522 4.522 4.169 0.353 RESID 34 (S): H 8.112 8.112 7.904 0.208 RESID 35 (L): N 125.335 125.335 121.774 3.561 RESID 35 (L): HA 3.551 3.551 4.081 -0.530 RESID 35 (L): H 8.324 8.324 7.864 0.460 RESID 36 (E): N 119.302 119.302 118.995 0.307 RESID 36 (E): HA 3.943 3.943 4.102 -0.159 RESID 36 (E): H 8.239 8.239 8.032 0.207 RESID 37 (A): N 120.683 120.683 120.629 0.054 RESID 37 (A): HA 4.047 4.047 4.204 -0.157 RESID 37 (A): H 7.898 7.898 8.095 -0.197 RESID 38 (K): N 119.470 119.470 118.944 0.526 RESID 38 (K): HA 4.333 4.333 4.203 0.130 RESID 38 (K): H 8.217 8.217 7.547 0.670 RESID 39 (L): N 122.664 122.664 120.472 2.192 RESID 39 (L): HA 3.914 3.914 4.210 -0.296 RESID 39 (L): H 8.658 8.658 8.111 0.547 RESID 40 (K): N 118.301 118.301 118.647 -0.346 RESID 40 (K): HA 4.673 4.673 4.110 0.563 RESID 40 (K): H 8.221 8.221 8.264 -0.043 RESID 41 (E): N 121.462 121.462 120.827 0.635 RESID 41 (E): HA 4.068 4.068 4.193 -0.125 RESID 41 (E): H 7.736 7.736 7.817 -0.081 RESID 42 (M): N 123.761 123.761 120.447 3.314 RESID 42 (M): HA 4.046 4.046 4.314 -0.268 RESID 42 (M): H 7.672 7.672 8.138 -0.466 RESID 43 (Q): N 120.035 120.035 117.558 2.477 RESID 43 (Q): HA 3.796 3.796 4.224 -0.428 RESID 43 (Q): H 8.904 8.904 8.161 0.743 RESID 44 (K): N 119.131 119.131 119.006 0.125 RESID 44 (K): HA 4.052 4.052 4.452 -0.400 RESID 44 (K): H 8.511 8.511 7.706 0.805 RESID 45 (F): N 123.544 123.544 121.663 1.881 RESID 45 (F): HA 3.850 3.850 4.157 -0.307 RESID 45 (F): H 8.438 8.438 7.895 0.543 RESID 46 (F): N 112.789 112.789 115.526 -2.737 RESID 46 (F): HA 4.582 4.582 4.633 -0.051 RESID 46 (F): H 8.273 8.273 7.700 0.573 RESID 47 (G): N 110.408 110.408 106.364 4.044 RESID 47 (G): H 7.922 7.922 7.531 0.391 RESID 48 (L): N 121.853 121.853 122.211 -0.358 RESID 48 (L): H 8.747 8.747 7.692 1.055 RESID 49 (P): HA 4.201 4.201 4.342 -0.141 RESID 50 (I): N 127.000 127.000 120.358 6.642 RESID 50 (I): H 8.529 8.529 7.621 0.908 RESID 51 (T): N 116.519 116.519 115.603 0.916 RESID 51 (T): H 7.980 7.980 8.178 -0.198 RESID 52 (G): N 112.725 112.725 111.165 1.560 RESID 52 (G): H 9.483 9.483 9.833 -0.350 RESID 53 (M): N 116.735 116.735 116.650 0.085 RESID 53 (M): HA 4.044 4.044 5.022 -0.978 RESID 53 (M): H 7.969 7.969 8.051 -0.082 RESID 54 (L): N 122.602 122.602 121.963 0.639 RESID 54 (L): HA 3.706 3.706 4.748 -1.042 RESID 54 (L): H 7.926 7.926 8.568 -0.642 RESID 55 (N): N 115.755 115.755 117.825 -2.070 RESID 55 (N): HA 4.740 4.740 4.860 -0.120 RESID 55 (N): H 6.555 6.555 8.680 -2.125 RESID 56 (S): N 121.450 121.450 114.775 6.675 RESID 56 (S): HA 4.662 4.662 4.571 0.091 RESID 56 (S): H 8.205 8.205 8.127 0.078 RESID 57 (R): N 123.219 123.219 121.397 1.822 RESID 57 (R): HA 4.206 4.206 4.045 0.161 RESID 57 (R): H 7.883 7.883 8.660 -0.777 RESID 58 (V): N 118.843 118.843 117.448 1.395 RESID 58 (V): HA 3.300 3.300 3.228 0.072 RESID 58 (V): H 7.594 7.594 8.091 -0.497 RESID 59 (I): N 119.212 119.212 118.082 1.130 RESID 59 (I): HA 3.469 3.469 4.104 -0.635 RESID 59 (I): H 7.326 7.326 7.749 -0.423 RESID 60 (E): N 119.544 119.544 121.206 -1.662 RESID 60 (E): H 7.880 7.880 7.575 0.305 RESID 61 (I): N 118.812 118.812 114.348 4.464 RESID 61 (I): HA 3.442 3.442 3.860 -0.418 RESID 61 (I): H 7.217 7.217 7.595 -0.378 RESID 62 (M): N 120.202 120.202 115.155 5.047 RESID 62 (M): HA 3.419 3.419 4.322 -0.903 RESID 62 (M): H 7.820 7.820 7.235 0.585 RESID 63 (Q): N 116.274 116.274 117.710 -1.436 RESID 63 (Q): HA 4.241 4.241 4.250 -0.009 RESID 63 (Q): H 7.442 7.442 7.607 -0.165 RESID 64 (K): N 121.450 121.450 120.900 0.550 RESID 64 (K): HA 4.499 4.499 4.320 0.179 RESID 64 (K): H 7.474 7.474 7.663 -0.189 RESID 66 (R): N 113.173 113.173 120.586 -7.413 RESID 66 (R): HA 4.439 4.439 4.797 -0.358 RESID 66 (R): H 8.151 8.151 7.810 0.341 RESID 67 (C): N 121.794 121.794 121.037 0.757 RESID 67 (C): HA 4.420 4.420 4.488 -0.068 RESID 67 (C): H 7.709 7.709 9.038 -1.329 RESID 68 (G): N 116.255 116.255 118.050 -1.795 RESID 68 (G): H 9.707 9.707 8.839 0.868 RESID 69 (V): N 126.541 126.541 116.706 9.835 RESID 69 (V): HA 3.807 3.807 4.736 -0.929 RESID 69 (V): H 9.118 9.118 7.307 1.811 RESID 71 (D): N 119.114 119.114 119.382 -0.268 RESID 71 (D): HA 4.483 4.483 4.527 -0.044 RESID 71 (D): H 8.067 8.067 8.509 -0.442 RESID 72 (V): N 112.988 112.988 116.729 -3.741 RESID 72 (V): HA 4.281 4.281 3.453 0.828 RESID 72 (V): H 6.438 6.438 7.368 -0.930 RESID 73 (A): N 125.902 125.902 128.020 -2.118 RESID 73 (A): HA 4.267 4.267 4.472 -0.205 RESID 73 (A): H 8.171 8.171 6.941 1.230 RESID 74 (E): N 120.835 120.835 122.979 -2.144 RESID 74 (E): HA 4.083 4.083 4.267 -0.184 RESID 74 (E): H 8.385 8.385 8.225 0.160 RESID 75 (Y): N 121.820 121.820 122.489 -0.669 RESID 75 (Y): HA 4.394 4.394 4.810 -0.416 RESID 75 (Y): H 8.102 8.102 7.495 0.607 RESID 76 (S): N 117.881 117.881 120.722 -2.841 RESID 76 (S): H 7.718 7.718 8.815 -1.097 RESID 77 (L): N 123.835 123.835 120.530 3.305 RESID 77 (L): HA 4.092 4.092 4.073 0.019 RESID 77 (L): H 8.033 8.033 8.647 -0.614 RESID 78 (F): N 118.893 118.893 123.065 -4.172 RESID 78 (F): HA 4.845 4.845 4.564 0.281 RESID 78 (F): H 7.822 7.822 7.850 -0.028 RESID 79 (P): HA 4.331 4.331 4.239 0.092 RESID 80 (N): N 118.184 118.184 121.518 -3.334 RESID 80 (N): HA 4.680 4.680 4.839 -0.159 RESID 80 (N): H 8.106 8.106 8.355 -0.249 RESID 81 (S): HA 4.636 4.636 4.882 -0.246 RESID 83 (K): N 114.696 114.696 115.321 -0.625 RESID 83 (K): HA 4.223 4.223 4.502 -0.279 RESID 83 (K): H 7.361 7.361 7.314 0.047 RESID 84 (W): N 122.459 122.459 122.595 -0.136 RESID 84 (W): HA 4.003 4.003 4.805 -0.802 RESID 84 (W): H 8.020 8.020 8.631 -0.611 RESID 85 (T): N 113.482 113.482 120.134 -6.652 RESID 85 (T): HA 4.586 4.586 4.343 0.243 RESID 85 (T): H 8.833 8.833 7.864 0.969 RESID 86 (S): N 117.316 117.316 116.388 0.928 RESID 86 (S): HA 4.665 4.665 4.394 0.271 RESID 86 (S): H 7.724 7.724 6.889 0.835 RESID 87 (K): N 120.411 120.411 123.067 -2.656 RESID 87 (K): HA 4.139 4.139 4.240 -0.101 RESID 87 (K): H 8.312 8.312 8.598 -0.286 RESID 88 (V): N 117.674 117.674 111.930 5.744 RESID 88 (V): HA 4.651 4.651 4.534 0.117 RESID 88 (V): H 7.425 7.425 7.557 -0.132 RESID 89 (V): N 131.493 131.493 126.079 5.414 RESID 89 (V): HA 4.141 4.141 4.659 -0.518 RESID 89 (V): H 8.574 8.574 8.911 -0.337 RESID 90 (T): N 118.245 118.245 120.179 -1.934 RESID 90 (T): HA 5.627 5.627 5.197 0.430 RESID 90 (T): H 9.021 9.021 8.543 0.478 RESID 91 (Y): N 118.267 118.267 121.916 -3.649 RESID 91 (Y): HA 5.674 5.674 5.928 -0.254 RESID 91 (Y): H 8.555 8.555 8.860 -0.305 RESID 92 (R): N 120.260 120.260 121.640 -1.380 RESID 92 (R): HA 4.646 4.646 4.955 -0.309 RESID 92 (R): H 8.513 8.513 8.985 -0.472 RESID 93 (I): N 128.361 128.361 127.378 0.983 RESID 93 (I): HA 4.619 4.619 4.704 -0.085 RESID 93 (I): H 8.878 8.878 9.052 -0.174 RESID 94 (V): N 126.374 126.374 123.325 3.049 RESID 94 (V): HA 4.000 4.000 4.177 -0.177 RESID 94 (V): H 9.492 9.492 8.603 0.889 RESID 95 (S): N 113.303 113.303 113.810 -0.507 RESID 95 (S): HA 4.705 4.705 4.739 -0.034 RESID 95 (S): H 7.431 7.431 7.583 -0.152 RESID 96 (Y): N 117.054 117.054 120.459 -3.405 RESID 96 (Y): H 8.255 8.255 8.083 0.172 RESID 98 (R): N 128.445 128.445 126.594 1.851 RESID 98 (R): HA 4.338 4.338 4.292 0.046 RESID 98 (R): H 8.964 8.964 8.856 0.108 RESID 99 (D): N 120.412 120.412 119.085 1.327 RESID 99 (D): HA 4.335 4.335 4.571 -0.236 RESID 99 (D): H 8.695 8.695 7.621 1.074 RESID 100 (L): N 116.851 116.851 120.139 -3.288 RESID 100 (L): HA 4.933 4.933 4.507 0.426 RESID 100 (L): H 6.902 6.902 7.426 -0.524 RESID 102 (H): HA 4.167 4.167 4.139 0.028 RESID 103 (I): N 115.469 115.469 115.208 0.261 RESID 103 (I): HA 4.173 4.173 3.923 0.250 RESID 103 (I): H 8.296 8.296 8.261 0.035 RESID 104 (T): N 119.413 119.413 116.072 3.341 RESID 104 (T): HA 4.019 4.019 4.028 -0.009 RESID 104 (T): H 6.915 6.915 7.596 -0.681 RESID 105 (V): N 123.232 123.232 118.773 4.459 RESID 105 (V): HA 3.414 3.414 3.668 -0.254 RESID 105 (V): H 7.379 7.379 7.157 0.222 RESID 106 (D): N 120.160 120.160 120.557 -0.397 RESID 106 (D): H 8.615 8.615 8.521 0.094 RESID 107 (R): N 121.041 121.041 117.884 3.157 RESID 107 (R): HA 4.090 4.090 4.135 -0.045 RESID 107 (R): H 8.372 8.372 7.357 1.015 RESID 108 (L): N 121.644 121.644 120.283 1.361 RESID 108 (L): HA 4.253 4.253 4.052 0.201 RESID 108 (L): H 8.768 8.768 7.652 1.116 RESID 109 (V): N 120.347 120.347 120.399 -0.052 RESID 109 (V): HA 3.371 3.371 3.253 0.118 RESID 109 (V): H 8.762 8.762 8.044 0.718 RESID 110 (S): N 112.949 112.949 113.123 -0.174 RESID 110 (S): HA 4.270 4.270 3.968 0.302 RESID 110 (S): H 7.605 7.605 7.697 -0.092 RESID 111 (K): N 122.434 122.434 122.725 -0.291 RESID 111 (K): HA 4.042 4.042 4.134 -0.092 RESID 111 (K): H 8.146 8.146 7.468 0.678 RESID 112 (A): N 124.099 124.099 122.881 1.218 RESID 112 (A): HA 4.077 4.077 3.510 0.567 RESID 112 (A): H 8.270 8.270 8.120 0.150 RESID 113 (L): N 116.251 116.251 115.263 0.988 RESID 113 (L): HA 3.722 3.722 3.865 -0.143 RESID 113 (L): H 8.019 8.019 8.145 -0.126 RESID 114 (N): N 116.659 116.659 117.991 -1.332 RESID 114 (N): HA 4.529 4.529 4.689 -0.160 RESID 114 (N): H 8.197 8.197 7.415 0.782 RESID 115 (M): N 122.118 122.118 119.086 3.032 RESID 115 (M): HA 4.013 4.013 4.244 -0.231 RESID 115 (M): H 7.918 7.918 7.816 0.102 RESID 116 (W): N 117.117 117.117 117.575 -0.458 RESID 116 (W): HA 4.510 4.510 4.619 -0.109 RESID 116 (W): H 6.773 6.773 7.843 -1.070 RESID 117 (G): N 104.656 104.656 107.306 -2.650 RESID 117 (G): H 9.305 9.305 8.270 1.035 RESID 118 (K): N 118.567 118.567 119.028 -0.461 RESID 118 (K): HA 4.177 4.177 4.389 -0.212 RESID 118 (K): H 7.947 7.947 7.867 0.080 RESID 119 (E): N 113.899 113.899 117.570 -3.671 RESID 119 (E): HA 4.808 4.808 4.428 0.380 RESID 119 (E): H 7.773 7.773 7.700 0.073 RESID 120 (I): N 111.215 111.215 121.763 -10.548 RESID 120 (I): HA 5.321 5.321 4.504 0.817 RESID 120 (I): H 7.528 7.528 8.065 -0.537 RESID 121 (P): HA 4.621 4.621 4.750 -0.129 RESID 122 (L): N 121.481 121.481 119.235 2.246 RESID 122 (L): HA 4.292 4.292 4.543 -0.251 RESID 122 (L): H 6.815 6.815 7.567 -0.752 RESID 123 (H): N 120.769 120.769 120.545 0.224 RESID 123 (H): HA 4.592 4.592 4.616 -0.024 RESID 123 (H): H 7.709 7.709 8.306 -0.597 RESID 124 (F): N 120.530 120.530 120.707 -0.177 RESID 124 (F): HA 5.812 5.812 5.503 0.309 RESID 124 (F): H 8.306 8.306 7.125 1.181 RESID 125 (R): N 123.891 123.891 121.475 2.416 RESID 125 (R): HA 4.653 4.653 4.633 0.020 RESID 125 (R): H 8.408 8.408 8.452 -0.044 RESID 126 (K): N 130.178 130.178 125.889 4.289 RESID 126 (K): HA 3.361 3.361 3.569 -0.208 RESID 126 (K): H 8.468 8.468 8.540 -0.072 RESID 127 (V): N 125.180 125.180 128.710 -3.530 RESID 127 (V): HA 4.508 4.508 4.178 0.330 RESID 127 (V): H 8.679 8.679 8.422 0.257 RESID 128 (V): N 117.584 117.584 122.969 -5.385 RESID 128 (V): HA 4.286 4.286 4.223 0.063 RESID 128 (V): H 8.469 8.469 8.360 0.109 RESID 129 (W): N 119.805 119.805 119.183 0.622 RESID 129 (W): HA 4.686 4.686 4.713 -0.027 RESID 129 (W): H 7.447 7.447 7.503 -0.056 RESID 130 (G): N 109.844 109.844 112.280 -2.436 RESID 130 (G): H 8.072 8.072 7.677 0.395 RESID 131 (T): N 116.125 116.125 113.461 2.664 RESID 131 (T): HA 4.123 4.123 4.088 0.035 RESID 131 (T): H 8.196 8.196 8.210 -0.014 RESID 132 (A): N 129.613 129.613 130.425 -0.812 RESID 132 (A): HA 4.511 4.511 4.463 0.048 RESID 132 (A): H 7.919 7.919 8.168 -0.249 RESID 133 (D): N 123.004 123.004 121.127 1.877 RESID 133 (D): HA 4.442 4.442 4.787 -0.345 RESID 133 (D): H 8.248 8.248 8.629 -0.381 RESID 134 (I): N 125.478 125.478 123.065 2.413 RESID 134 (I): HA 4.093 4.093 4.256 -0.163 RESID 134 (I): H 8.804 8.804 8.555 0.249 RESID 135 (M): N 127.471 127.471 126.072 1.399 RESID 135 (M): HA 5.194 5.194 5.473 -0.279 RESID 135 (M): H 7.437 7.437 8.028 -0.591 RESID 136 (I): N 125.040 125.040 123.434 1.606 RESID 136 (I): HA 5.577 5.577 4.688 0.889 RESID 136 (I): H 9.085 9.085 8.526 0.559 RESID 137 (G): N 112.059 112.059 112.317 -0.258 RESID 137 (G): H 8.568 8.568 8.097 0.471 RESID 138 (F): N 119.447 119.447 120.388 -0.941 RESID 138 (F): HA 5.454 5.454 5.685 -0.231 RESID 138 (F): H 7.861 7.861 8.841 -0.980 RESID 139 (A): N 123.657 123.657 126.217 -2.560 RESID 139 (A): HA 4.735 4.735 4.654 0.081 RESID 139 (A): H 8.939 8.939 8.904 0.035 RESID 140 (R): N 118.688 118.688 119.517 -0.829 RESID 140 (R): HA 5.074 5.074 4.834 0.240 RESID 140 (R): H 8.563 8.563 8.550 0.013 RESID 141 (G): N 108.964 108.964 110.438 -1.474 RESID 141 (G): H 9.018 9.018 9.082 -0.064 RESID 143 (H): N 120.218 120.218 115.235 4.983 RESID 143 (H): H 8.998 8.998 7.732 1.266 RESID 145 (D): N 117.684 117.684 118.198 -0.514 RESID 145 (D): HA 4.700 4.700 4.480 0.220 RESID 145 (D): H 7.088 7.088 8.373 -1.285 RESID 146 (S): HA 4.140 4.140 4.330 -0.190 RESID 146 (S): H 8.220 8.220 7.548 0.672 RESID 147 (Y): N 120.867 120.867 124.502 -3.635 RESID 147 (Y): HA 4.788 4.788 4.261 0.527 RESID 147 (Y): H 7.459 7.459 8.770 -1.311 RESID 149 (F): N 120.630 120.630 119.346 1.284 RESID 149 (F): H 8.018 8.018 8.706 -0.688 RESID 150 (D): N 115.626 115.626 115.956 -0.330 RESID 150 (D): HA 4.843 4.843 4.404 0.439 RESID 150 (D): H 7.543 7.543 7.815 -0.272 RESID 151 (G): N 110.700 110.700 106.491 4.209 RESID 151 (G): H 9.074 9.074 8.444 0.630 RESID 152 (P): HA 4.026 4.026 4.538 -0.512 RESID 153 (G): N 118.786 118.786 115.514 3.272 RESID 153 (G): H 11.385 11.385 8.030 3.355 RESID 154 (N): N 120.613 120.613 125.198 -4.585 RESID 154 (N): HA 4.198 4.198 4.262 -0.064 RESID 154 (N): H 9.225 9.225 8.555 0.670 RESID 155 (T): N 118.700 118.700 116.178 2.522 RESID 155 (T): HA 5.542 5.542 4.046 1.496 RESID 155 (T): H 9.519 9.519 8.868 0.651 RESID 156 (L): N 122.765 122.765 123.520 -0.755 RESID 156 (L): HA 4.942 4.942 4.764 0.178 RESID 156 (L): H 8.500 8.500 9.001 -0.501 RESID 157 (A): N 115.545 115.545 118.357 -2.812 RESID 157 (A): HA 5.007 5.007 4.685 0.322 RESID 157 (A): H 7.545 7.545 7.355 0.190 RESID 158 (H): N 111.868 111.868 115.508 -3.640 RESID 158 (H): HA 4.617 4.617 5.004 -0.387 RESID 158 (H): H 8.774 8.774 8.809 -0.035 RESID 159 (A): N 118.565 118.565 122.485 -3.920 RESID 159 (A): HA 4.657 4.657 4.800 -0.143 RESID 159 (A): H 6.114 6.114 8.116 -2.002 RESID 160 (F): N 118.042 118.042 119.061 -1.019 RESID 160 (F): HA 4.481 4.481 4.741 -0.260 RESID 160 (F): H 7.897 7.897 8.024 -0.127 RESID 161 (A): N 123.548 123.548 124.163 -0.615 RESID 161 (A): HA 4.483 4.483 4.438 0.045 RESID 161 (A): H 8.089 8.089 8.620 -0.531 RESID 162 (P): HA 2.871 2.871 4.482 -1.611 RESID 163 (G): N 107.255 107.255 111.270 -4.015 RESID 163 (G): H 5.992 5.992 7.768 -1.776 RESID 165 (G): H 9.149 9.149 8.225 0.924 RESID 166 (L): HA 4.153 4.153 4.250 -0.097 RESID 167 (G): N 103.338 103.338 104.174 -0.836 RESID 167 (G): H 7.774 7.774 7.247 0.527 RESID 168 (G): N 121.031 121.031 109.583 11.448 RESID 168 (G): H 7.685 7.685 8.058 -0.373 RESID 169 (D): N 123.703 123.703 121.946 1.757 RESID 169 (D): H 8.578 8.578 7.912 0.666 RESID 170 (A): N 119.569 119.569 121.169 -1.600 RESID 170 (A): HA 4.704 4.704 4.665 0.039 RESID 170 (A): H 8.371 8.371 7.800 0.571 RESID 171 (H): N 120.286 120.286 121.706 -1.420 RESID 171 (H): HA 5.730 5.730 4.678 1.052 RESID 171 (H): H 8.513 8.513 8.572 -0.059 RESID 172 (F): N 120.919 120.919 124.189 -3.270 RESID 172 (F): H 8.457 8.457 9.152 -0.695 RESID 173 (D): N 123.993 123.993 120.266 3.727 RESID 173 (D): HA 3.896 3.896 5.144 -1.248 RESID 173 (D): H 7.915 7.915 8.527 -0.612 RESID 174 (E): N 132.684 132.684 124.476 8.208 RESID 174 (E): H 9.461 9.461 9.042 0.419 RESID 175 (D): N 117.313 117.313 118.237 -0.924 RESID 175 (D): HA 4.797 4.797 4.533 0.264 RESID 175 (D): H 8.756 8.756 7.992 0.764 RESID 176 (E): N 116.511 116.511 119.252 -2.741 RESID 176 (E): H 7.154 7.154 7.813 -0.659 RESID 177 (R): N 121.920 121.920 123.706 -1.786 RESID 177 (R): HA 4.625 4.625 4.561 0.064 RESID 177 (R): H 7.555 7.555 8.182 -0.627 RESID 178 (W): N 129.182 129.182 125.984 3.198 RESID 178 (W): HA 5.113 5.113 5.441 -0.328 RESID 178 (W): H 8.788 8.788 8.753 0.035 RESID 179 (T): N 112.874 112.874 114.543 -1.669 RESID 179 (T): HA 5.015 5.015 4.688 0.327 RESID 179 (T): H 8.946 8.946 8.912 0.034 RESID 180 (D): N 121.969 121.969 121.279 0.690 RESID 180 (D): HA 4.422 4.422 4.855 -0.433 RESID 180 (D): H 8.478 8.478 8.419 0.059 RESID 181 (G): N 110.059 110.059 107.810 2.249 RESID 181 (G): H 8.572 8.572 8.004 0.568 RESID 182 (S): N 115.564 115.564 115.889 -0.325 RESID 182 (S): HA 4.599 4.599 4.514 0.085 RESID 182 (S): H 8.173 8.173 7.915 0.258 RESID 183 (S): N 117.066 117.066 112.348 4.718 RESID 183 (S): H 7.819 7.819 8.015 -0.196 RESID 184 (L): N 121.954 121.954 122.328 -0.374 RESID 184 (L): HA 4.362 4.362 4.530 -0.168 RESID 184 (L): H 8.104 8.104 7.810 0.294 RESID 185 (G): N 108.989 108.989 106.322 2.667 RESID 185 (G): H 7.954 7.954 7.339 0.615 RESID 186 (I): N 123.084 123.084 121.605 1.479 RESID 186 (I): HA 3.779 3.779 3.744 0.035 RESID 186 (I): H 8.878 8.878 8.383 0.495 RESID 187 (N): N 126.999 126.999 125.136 1.863 RESID 187 (N): HA 4.396 4.396 4.691 -0.295 RESID 187 (N): H 8.575 8.575 7.493 1.082 RESID 188 (F): N 129.819 129.819 128.616 1.203 RESID 188 (F): HA 4.591 4.591 4.307 0.284 RESID 188 (F): H 9.365 9.365 9.189 0.176 RESID 189 (L): N 119.292 119.292 120.634 -1.342 RESID 189 (L): HA 3.833 3.833 3.456 0.377 RESID 189 (L): H 8.551 8.551 8.123 0.428 RESID 191 (A): N 120.347 120.347 120.641 -0.294 RESID 191 (A): HA 4.297 4.297 4.187 0.110 RESID 191 (A): H 7.973 7.973 7.741 0.232 RESID 192 (A): N 121.365 121.365 120.805 0.560 RESID 192 (A): HA 4.017 4.017 3.858 0.159 RESID 192 (A): H 9.258 9.258 8.010 1.248 RESID 193 (T): N 117.027 117.027 113.523 3.504 RESID 193 (T): HA 3.825 3.825 3.566 0.259 RESID 193 (T): H 8.209 8.209 7.844 0.365 RESID 194 (H): N 120.231 120.231 122.705 -2.474 RESID 194 (H): HA 4.233 4.233 4.323 -0.090 RESID 194 (H): H 7.805 7.805 7.801 0.004 RESID 195 (A): N 121.346 121.346 119.472 1.874 RESID 195 (A): HA 4.180 4.180 4.360 -0.180 RESID 195 (A): H 8.693 8.693 7.899 0.794 RESID 196 (L): N 114.951 114.951 116.661 -1.710 RESID 196 (L): HA 4.158 4.158 4.461 -0.303 RESID 196 (L): H 8.714 8.714 7.624 1.090 RESID 197 (G): N 107.954 107.954 107.951 0.003 RESID 197 (G): H 7.540 7.540 7.749 -0.209 RESID 198 (H): N 121.996 121.996 119.813 2.183 RESID 198 (H): HA 4.809 4.809 4.689 0.120 RESID 198 (H): H 7.205 7.205 7.342 -0.137 RESID 199 (S): N 118.570 118.570 114.591 3.979 RESID 199 (S): HA 4.448 4.448 4.341 0.107 RESID 199 (S): H 7.886 7.886 8.131 -0.245 RESID 200 (L): N 114.779 114.779 119.309 -4.530 RESID 200 (L): H 7.106 7.106 7.869 -0.763 RESID 201 (G): N 108.350 108.350 105.497 2.853 RESID 201 (G): H 8.213 8.213 7.305 0.908 RESID 202 (M): N 119.623 119.623 120.420 -0.797 RESID 202 (M): HA 4.484 4.484 4.463 0.021 RESID 202 (M): H 8.189 8.189 8.108 0.081 RESID 203 (G): N 109.770 109.770 105.809 3.961 RESID 203 (G): H 8.413 8.413 8.028 0.385 RESID 204 (H): N 115.793 115.793 116.078 -0.285 RESID 204 (H): HA 5.374 5.374 4.949 0.425 RESID 204 (H): H 8.383 8.383 8.375 0.008 RESID 205 (S): N 115.497 115.497 114.270 1.227 RESID 205 (S): HA 4.721 4.721 4.762 -0.041 RESID 205 (S): H 7.223 7.223 8.423 -1.200 RESID 206 (S): N 119.268 119.268 114.542 4.726 RESID 206 (S): HA 3.721 3.721 4.569 -0.848 RESID 206 (S): H 8.290 8.290 8.532 -0.242 RESID 207 (D): N 126.656 126.656 121.548 5.108 RESID 207 (D): H 8.541 8.541 7.889 0.652 RESID 209 (N): N 115.911 115.911 115.226 0.685 RESID 209 (N): HA 4.616 4.616 4.804 -0.188 RESID 209 (N): H 8.374 8.374 8.230 0.144 RESID 210 (A): N 124.929 124.929 121.964 2.965 RESID 210 (A): HA 4.154 4.154 4.617 -0.463 RESID 210 (A): H 8.182 8.182 7.279 0.903 RESID 211 (V): N 130.383 130.383 123.028 7.355 RESID 211 (V): HA 4.250 4.250 3.522 0.728 RESID 211 (V): H 11.554 11.554 9.344 2.210 RESID 212 (M): N 113.319 113.319 115.576 -2.257 RESID 212 (M): H 7.741 7.741 8.025 -0.284 RESID 213 (Y): N 130.006 130.006 123.311 6.695 RESID 213 (Y): H 7.899 7.899 7.500 0.399 RESID 215 (T): N 104.747 104.747 108.234 -3.487 RESID 215 (T): HA 4.404 4.404 4.438 -0.034 RESID 215 (T): H 6.402 6.402 7.213 -0.811 RESID 216 (Y): N 124.699 124.699 126.840 -2.141 RESID 216 (Y): H 8.341 8.341 8.629 -0.288 RESID 217 (G): N 116.288 116.288 114.905 1.383 RESID 217 (G): H 7.685 7.685 7.695 -0.010 RESID 218 (N): N 119.920 119.920 117.464 2.456 RESID 218 (N): HA 4.620 4.620 4.482 0.138 RESID 218 (N): H 8.221 8.221 8.549 -0.328 RESID 219 (G): N 109.601 109.601 108.256 1.345 RESID 219 (G): H 8.072 8.072 7.514 0.558 RESID 220 (D): N 123.006 123.006 122.326 0.680 RESID 220 (D): H 8.280 8.280 8.452 -0.172 RESID 222 (Q): N 116.642 116.642 122.227 -5.585 RESID 222 (Q): H 8.215 8.215 8.707 -0.492 RESID 223 (N): N 118.361 118.361 114.509 3.852 RESID 223 (N): H 7.970 7.970 8.179 -0.209 RESID 225 (K): N 122.215 122.215 126.418 -4.203 RESID 225 (K): HA 4.416 4.416 4.538 -0.122 RESID 225 (K): H 7.656 7.656 7.982 -0.326 RESID 226 (L): N 119.165 119.165 121.785 -2.620 RESID 226 (L): HA 4.088 4.088 4.499 -0.411 RESID 226 (L): H 7.984 7.984 8.583 -0.599 RESID 227 (S): N 120.520 120.520 117.687 2.833 RESID 227 (S): HA 4.676 4.676 4.637 0.039 RESID 227 (S): H 9.646 9.646 8.816 0.830 RESID 228 (Q): HA 4.674 4.674 4.072 0.602 RESID 229 (D): HA 4.374 4.374 4.526 -0.152 RESID 229 (D): H 8.113 8.113 8.404 -0.291 RESID 230 (D): N 119.878 119.878 119.242 0.636 RESID 230 (D): HA 4.338 4.338 4.618 -0.280 RESID 230 (D): H 7.397 7.397 8.010 -0.613 RESID 231 (I): N 120.389 120.389 119.913 0.476 RESID 231 (I): HA 3.655 3.655 3.776 -0.121 RESID 231 (I): H 8.100 8.100 7.491 0.609 RESID 232 (K): N 119.084 119.084 119.660 -0.576 RESID 232 (K): HA 4.095 4.095 4.004 0.091 RESID 232 (K): H 8.581 8.581 7.530 1.051 RESID 233 (G): N 106.424 106.424 105.629 0.795 RESID 233 (G): H 8.061 8.061 7.702 0.359 RESID 234 (I): N 125.166 125.166 121.655 3.511 RESID 234 (I): H 8.517 8.517 7.401 1.116 RESID 235 (Q): N 122.969 122.969 119.502 3.467 RESID 235 (Q): HA 4.381 4.381 3.152 1.229 RESID 235 (Q): H 8.291 8.291 8.530 -0.239 RESID 236 (K): N 123.770 123.770 120.412 3.358 RESID 236 (K): H 8.035 8.035 7.701 0.334 RESID 237 (L): N 116.854 116.854 119.764 -2.910 RESID 237 (L): HA 3.959 3.959 4.124 -0.165 RESID 237 (L): H 6.886 6.886 7.266 -0.380 RESID 238 (Y): N 112.132 112.132 112.669 -0.537 RESID 238 (Y): HA 4.626 4.626 4.831 -0.205 RESID 238 (Y): H 7.459 7.459 7.151 0.308 RESID 239 (G): N 110.898 110.898 108.892 2.006 RESID 239 (G): H 8.442 8.442 7.439 1.003 RESID 240 (K): N 114.400 114.400 123.942 -9.542 RESID 240 (K): HA 4.804 4.804 4.378 0.426 RESID 240 (K): H 7.865 7.865 8.471 -0.606 RESID 241 (R): N 123.851 123.851 122.998 0.853 RESID 241 (R): H 7.760 7.760 8.428 -0.668 RESID 242 (S): N 135.647 135.647 118.947 16.700 RESID 242 (S): H 9.158 9.158 8.570 0.588 N HA C CA CB H RESID 4 (A): 5.292 ----- ----- ----- ----- -0.227 RESID 5 (G): 0.814 ----- ----- ----- ----- 0.624 RESID 6 (G): 0.490 ----- ----- ----- ----- 0.433 RESID 7 (M): -1.513 ----- ----- ----- ----- 0.786 RESID 8 (S): -1.467 -0.328 ----- ----- ----- 0.107 RESID 9 (E): -7.803 -0.022 ----- ----- ----- -0.352 RESID 10 (L): 0.346 ----- ----- ----- ----- 0.069 RESID 11 (Q): 1.287 0.159 ----- ----- ----- 0.173 RESID 12 (W): -0.366 ----- ----- ----- ----- -0.495 RESID 13 (E): 3.371 ----- ----- ----- ----- 0.432 RESID 14 (Q): 2.436 0.350 ----- ----- ----- 0.836 RESID 15 (A): -0.286 0.691 ----- ----- ----- 0.483 RESID 16 (Q): 1.580 -0.187 ----- ----- ----- 0.824 RESID 17 (D): 0.531 0.040 ----- ----- ----- 0.402 RESID 18 (Y): 2.507 ----- ----- ----- ----- -0.285 RESID 19 (L): -2.680 -0.127 ----- ----- ----- 0.300 RESID 20 (K): 6.999 -0.185 ----- ----- ----- 0.684 RESID 21 (R): 1.184 -0.557 ----- ----- ----- 0.354 RESID 22 (F): -6.585 ----- ----- ----- ----- 0.054 RESID 23 (Y): 2.108 ----- ----- ----- ----- 0.210 RESID 24 (L): 0.150 -0.461 ----- ----- ----- -0.971 RESID 25 (Y): -3.371 -0.206 ----- ----- ----- -0.660 RESID 26 (D): 1.929 -0.226 ----- ----- ----- -0.070 RESID 28 (E): 1.832 0.068 ----- ----- ----- -0.308 RESID 29 (T): 1.384 -0.015 ----- ----- ----- -0.272 RESID 30 (K): 0.133 -0.006 ----- ----- ----- 0.926 RESID 32 (A): 4.235 0.208 ----- ----- ----- -0.334 RESID 33 (N): 0.944 0.053 ----- ----- ----- 0.252 RESID 34 (S): -0.354 0.353 ----- ----- ----- 0.208 RESID 35 (L): 3.561 -0.530 ----- ----- ----- 0.460 RESID 36 (E): 0.307 -0.159 ----- ----- ----- 0.207 RESID 37 (A): 0.054 -0.157 ----- ----- ----- -0.197 RESID 38 (K): 0.526 0.130 ----- ----- ----- 0.670 RESID 39 (L): 2.192 -0.296 ----- ----- ----- 0.547 RESID 40 (K): -0.346 0.563 ----- ----- ----- -0.043 RESID 41 (E): 0.635 -0.125 ----- ----- ----- -0.081 RESID 42 (M): 3.314 -0.268 ----- ----- ----- -0.466 RESID 43 (Q): 2.477 -0.428 ----- ----- ----- 0.743 RESID 44 (K): 0.125 -0.400 ----- ----- ----- 0.805 RESID 45 (F): 1.881 -0.307 ----- ----- ----- 0.543 RESID 46 (F): -2.737 -0.051 ----- ----- ----- 0.573 RESID 47 (G): 4.044 ----- ----- ----- ----- 0.391 RESID 48 (L): -0.358 ----- ----- ----- ----- 1.055 RESID 49 (P): ----- -0.141 ----- ----- ----- ----- RESID 50 (I): 6.642 ----- ----- ----- ----- 0.908 RESID 51 (T): 0.916 ----- ----- ----- ----- -0.198 RESID 52 (G): 1.560 ----- ----- ----- ----- -0.350 RESID 53 (M): 0.085 -0.978 ----- ----- ----- -0.082 RESID 54 (L): 0.639 -1.042 ----- ----- ----- -0.642 RESID 55 (N): -2.070 -0.120 ----- ----- ----- -2.125 RESID 56 (S): 6.675 0.091 ----- ----- ----- 0.078 RESID 57 (R): 1.822 0.161 ----- ----- ----- -0.777 RESID 58 (V): 1.395 0.072 ----- ----- ----- -0.497 RESID 59 (I): 1.130 -0.635 ----- ----- ----- -0.423 RESID 60 (E): -1.662 ----- ----- ----- ----- 0.305 RESID 61 (I): 4.464 -0.418 ----- ----- ----- -0.378 RESID 62 (M): 5.047 -0.903 ----- ----- ----- 0.585 RESID 63 (Q): -1.436 -0.009 ----- ----- ----- -0.165 RESID 64 (K): 0.550 0.179 ----- ----- ----- -0.189 RESID 66 (R): -7.413 -0.358 ----- ----- ----- 0.341 RESID 67 (C): 0.757 -0.068 ----- ----- ----- -1.329 RESID 68 (G): -1.795 ----- ----- ----- ----- 0.868 RESID 69 (V): 9.835 -0.929 ----- ----- ----- 1.811 RESID 71 (D): -0.268 -0.044 ----- ----- ----- -0.442 RESID 72 (V): -3.741 0.828 ----- ----- ----- -0.930 RESID 73 (A): -2.118 -0.205 ----- ----- ----- 1.230 RESID 74 (E): -2.144 -0.184 ----- ----- ----- 0.160 RESID 75 (Y): -0.669 -0.416 ----- ----- ----- 0.607 RESID 76 (S): -2.841 ----- ----- ----- ----- -1.097 RESID 77 (L): 3.305 0.019 ----- ----- ----- -0.614 RESID 78 (F): -4.172 0.281 ----- ----- ----- -0.028 RESID 79 (P): ----- 0.092 ----- ----- ----- ----- RESID 80 (N): -3.334 -0.159 ----- ----- ----- -0.249 RESID 81 (S): ----- -0.246 ----- ----- ----- ----- RESID 83 (K): -0.625 -0.279 ----- ----- ----- 0.047 RESID 84 (W): -0.136 -0.802 ----- ----- ----- -0.611 RESID 85 (T): -6.652 0.243 ----- ----- ----- 0.969 RESID 86 (S): 0.928 0.271 ----- ----- ----- 0.835 RESID 87 (K): -2.656 -0.101 ----- ----- ----- -0.286 RESID 88 (V): 5.744 0.117 ----- ----- ----- -0.132 RESID 89 (V): 5.414 -0.518 ----- ----- ----- -0.337 RESID 90 (T): -1.934 0.430 ----- ----- ----- 0.478 RESID 91 (Y): -3.649 -0.254 ----- ----- ----- -0.305 RESID 92 (R): -1.380 -0.309 ----- ----- ----- -0.472 RESID 93 (I): 0.983 -0.085 ----- ----- ----- -0.174 RESID 94 (V): 3.049 -0.177 ----- ----- ----- 0.889 RESID 95 (S): -0.507 -0.034 ----- ----- ----- -0.152 RESID 96 (Y): -3.405 ----- ----- ----- ----- 0.172 RESID 98 (R): 1.851 0.046 ----- ----- ----- 0.108 RESID 99 (D): 1.327 -0.236 ----- ----- ----- 1.074 RESID 100 (L): -3.288 0.426 ----- ----- ----- -0.524 RESID 102 (H): ----- 0.028 ----- ----- ----- ----- RESID 103 (I): 0.261 0.250 ----- ----- ----- 0.035 RESID 104 (T): 3.341 -0.009 ----- ----- ----- -0.681 RESID 105 (V): 4.459 -0.254 ----- ----- ----- 0.222 RESID 106 (D): -0.397 ----- ----- ----- ----- 0.094 RESID 107 (R): 3.157 -0.045 ----- ----- ----- 1.015 RESID 108 (L): 1.361 0.201 ----- ----- ----- 1.116 RESID 109 (V): -0.052 0.118 ----- ----- ----- 0.718 RESID 110 (S): -0.174 0.302 ----- ----- ----- -0.092 RESID 111 (K): -0.291 -0.092 ----- ----- ----- 0.678 RESID 112 (A): 1.218 0.567 ----- ----- ----- 0.150 RESID 113 (L): 0.988 -0.143 ----- ----- ----- -0.126 RESID 114 (N): -1.332 -0.160 ----- ----- ----- 0.782 RESID 115 (M): 3.032 -0.231 ----- ----- ----- 0.102 RESID 116 (W): -0.458 -0.109 ----- ----- ----- -1.070 RESID 117 (G): -2.650 ----- ----- ----- ----- 1.035 RESID 118 (K): -0.461 -0.212 ----- ----- ----- 0.080 RESID 119 (E): -3.671 0.380 ----- ----- ----- 0.073 RESID 120 (I): -10.548 0.817 ----- ----- ----- -0.537 RESID 121 (P): ----- -0.129 ----- ----- ----- ----- RESID 122 (L): 2.246 -0.251 ----- ----- ----- -0.752 RESID 123 (H): 0.224 -0.024 ----- ----- ----- -0.597 RESID 124 (F): -0.177 0.309 ----- ----- ----- 1.181 RESID 125 (R): 2.416 0.020 ----- ----- ----- -0.044 RESID 126 (K): 4.289 -0.208 ----- ----- ----- -0.072 RESID 127 (V): -3.530 0.330 ----- ----- ----- 0.257 RESID 128 (V): -5.385 0.063 ----- ----- ----- 0.109 RESID 129 (W): 0.622 -0.027 ----- ----- ----- -0.056 RESID 130 (G): -2.436 ----- ----- ----- ----- 0.395 RESID 131 (T): 2.664 0.035 ----- ----- ----- -0.014 RESID 132 (A): -0.812 0.048 ----- ----- ----- -0.249 RESID 133 (D): 1.877 -0.345 ----- ----- ----- -0.381 RESID 134 (I): 2.413 -0.163 ----- ----- ----- 0.249 RESID 135 (M): 1.399 -0.279 ----- ----- ----- -0.591 RESID 136 (I): 1.606 0.889 ----- ----- ----- 0.559 RESID 137 (G): -0.258 ----- ----- ----- ----- 0.471 RESID 138 (F): -0.941 -0.231 ----- ----- ----- -0.980 RESID 139 (A): -2.560 0.081 ----- ----- ----- 0.035 RESID 140 (R): -0.829 0.240 ----- ----- ----- 0.013 RESID 141 (G): -1.474 ----- ----- ----- ----- -0.064 RESID 143 (H): 4.983 ----- ----- ----- ----- 1.266 RESID 145 (D): -0.514 0.220 ----- ----- ----- -1.285 RESID 146 (S): ----- -0.190 ----- ----- ----- 0.672 RESID 147 (Y): -3.635 0.527 ----- ----- ----- -1.311 RESID 149 (F): 1.284 ----- ----- ----- ----- -0.688 RESID 150 (D): -0.330 0.439 ----- ----- ----- -0.272 RESID 151 (G): 4.209 ----- ----- ----- ----- 0.630 RESID 152 (P): ----- -0.512 ----- ----- ----- ----- RESID 153 (G): 3.272 ----- ----- ----- ----- 3.355 RESID 154 (N): -4.585 -0.064 ----- ----- ----- 0.670 RESID 155 (T): 2.522 1.496 ----- ----- ----- 0.651 RESID 156 (L): -0.755 0.178 ----- ----- ----- -0.501 RESID 157 (A): -2.812 0.322 ----- ----- ----- 0.190 RESID 158 (H): -3.640 -0.387 ----- ----- ----- -0.035 RESID 159 (A): -3.920 -0.143 ----- ----- ----- -2.002 RESID 160 (F): -1.019 -0.260 ----- ----- ----- -0.127 RESID 161 (A): -0.615 0.045 ----- ----- ----- -0.531 RESID 162 (P): ----- -1.611 ----- ----- ----- ----- RESID 163 (G): -4.015 ----- ----- ----- ----- -1.776 RESID 165 (G): ----- ----- ----- ----- ----- 0.924 RESID 166 (L): ----- -0.097 ----- ----- ----- ----- RESID 167 (G): -0.836 ----- ----- ----- ----- 0.527 RESID 168 (G): 11.448 ----- ----- ----- ----- -0.373 RESID 169 (D): 1.757 ----- ----- ----- ----- 0.666 RESID 170 (A): -1.600 0.039 ----- ----- ----- 0.571 RESID 171 (H): -1.420 1.052 ----- ----- ----- -0.059 RESID 172 (F): -3.270 ----- ----- ----- ----- -0.695 RESID 173 (D): 3.727 -1.248 ----- ----- ----- -0.612 RESID 174 (E): 8.208 ----- ----- ----- ----- 0.419 RESID 175 (D): -0.924 0.264 ----- ----- ----- 0.764 RESID 176 (E): -2.741 ----- ----- ----- ----- -0.659 RESID 177 (R): -1.786 0.064 ----- ----- ----- -0.627 RESID 178 (W): 3.198 -0.328 ----- ----- ----- 0.035 RESID 179 (T): -1.669 0.327 ----- ----- ----- 0.034 RESID 180 (D): 0.690 -0.433 ----- ----- ----- 0.059 RESID 181 (G): 2.249 ----- ----- ----- ----- 0.568 RESID 182 (S): -0.325 0.085 ----- ----- ----- 0.258 RESID 183 (S): 4.718 ----- ----- ----- ----- -0.196 RESID 184 (L): -0.374 -0.168 ----- ----- ----- 0.294 RESID 185 (G): 2.667 ----- ----- ----- ----- 0.615 RESID 186 (I): 1.479 0.035 ----- ----- ----- 0.495 RESID 187 (N): 1.863 -0.295 ----- ----- ----- 1.082 RESID 188 (F): 1.203 0.284 ----- ----- ----- 0.176 RESID 189 (L): -1.342 0.377 ----- ----- ----- 0.428 RESID 191 (A): -0.294 0.110 ----- ----- ----- 0.232 RESID 192 (A): 0.560 0.159 ----- ----- ----- 1.248 RESID 193 (T): 3.504 0.259 ----- ----- ----- 0.365 RESID 194 (H): -2.474 -0.090 ----- ----- ----- 0.004 RESID 195 (A): 1.874 -0.180 ----- ----- ----- 0.794 RESID 196 (L): -1.710 -0.303 ----- ----- ----- 1.090 RESID 197 (G): 0.003 ----- ----- ----- ----- -0.209 RESID 198 (H): 2.183 0.120 ----- ----- ----- -0.137 RESID 199 (S): 3.979 0.107 ----- ----- ----- -0.245 RESID 200 (L): -4.530 ----- ----- ----- ----- -0.763 RESID 201 (G): 2.853 ----- ----- ----- ----- 0.908 RESID 202 (M): -0.797 0.021 ----- ----- ----- 0.081 RESID 203 (G): 3.961 ----- ----- ----- ----- 0.385 RESID 204 (H): -0.285 0.425 ----- ----- ----- 0.008 RESID 205 (S): 1.227 -0.041 ----- ----- ----- -1.200 RESID 206 (S): 4.726 -0.848 ----- ----- ----- -0.242 RESID 207 (D): 5.108 ----- ----- ----- ----- 0.652 RESID 209 (N): 0.685 -0.188 ----- ----- ----- 0.144 RESID 210 (A): 2.965 -0.463 ----- ----- ----- 0.903 RESID 211 (V): 7.355 0.728 ----- ----- ----- 2.210 RESID 212 (M): -2.257 ----- ----- ----- ----- -0.284 RESID 213 (Y): 6.695 ----- ----- ----- ----- 0.399 RESID 215 (T): -3.487 -0.034 ----- ----- ----- -0.811 RESID 216 (Y): -2.141 ----- ----- ----- ----- -0.288 RESID 217 (G): 1.383 ----- ----- ----- ----- -0.010 RESID 218 (N): 2.456 0.138 ----- ----- ----- -0.328 RESID 219 (G): 1.345 ----- ----- ----- ----- 0.558 RESID 220 (D): 0.680 ----- ----- ----- ----- -0.172 RESID 222 (Q): -5.585 ----- ----- ----- ----- -0.492 RESID 223 (N): 3.852 ----- ----- ----- ----- -0.209 RESID 225 (K): -4.203 -0.122 ----- ----- ----- -0.326 RESID 226 (L): -2.620 -0.411 ----- ----- ----- -0.599 RESID 227 (S): 2.833 0.039 ----- ----- ----- 0.830 RESID 228 (Q): ----- 0.602 ----- ----- ----- ----- RESID 229 (D): ----- -0.152 ----- ----- ----- -0.291 RESID 230 (D): 0.636 -0.280 ----- ----- ----- -0.613 RESID 231 (I): 0.476 -0.121 ----- ----- ----- 0.609 RESID 232 (K): -0.576 0.091 ----- ----- ----- 1.051 RESID 233 (G): 0.795 ----- ----- ----- ----- 0.359 RESID 234 (I): 3.511 ----- ----- ----- ----- 1.116 RESID 235 (Q): 3.467 1.229 ----- ----- ----- -0.239 RESID 236 (K): 3.358 ----- ----- ----- ----- 0.334 RESID 237 (L): -2.910 -0.165 ----- ----- ----- -0.380 RESID 238 (Y): -0.537 -0.205 ----- ----- ----- 0.308 RESID 239 (G): 2.006 ----- ----- ----- ----- 1.003 RESID 240 (K): -9.542 0.426 ----- ----- ----- -0.606 RESID 241 (R): 0.853 ----- ----- ----- ----- -0.668 RESID 242 (S): 16.700 ----- ----- ----- ----- 0.588 DATA CS_STAT_INFO N RMS: 3.373 ppm Count: 212 Average Difference: -0.480 +/- 3.346 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 205 Average Difference: 0.025 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.687 ppm Count: 215 Average Difference: -0.096 +/- 0.681 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (E): N 121.690 121.690 121.946 -0.256 RESID 3 (E): H 8.332 8.332 9.036 -0.704 RESID 4 (A): N 124.526 124.526 121.159 3.367 RESID 4 (A): H 8.111 8.111 8.339 -0.228 RESID 5 (G): N 108.229 108.229 105.670 2.559 RESID 5 (G): H 8.286 8.286 7.810 0.476 RESID 6 (G): N 108.867 108.867 108.952 -0.085 RESID 6 (G): H 8.239 8.239 7.551 0.688 RESID 7 (M): N 119.984 119.984 120.387 -0.403 RESID 7 (M): H 8.044 8.044 7.294 0.750 RESID 8 (S): N 118.771 118.771 118.586 0.185 RESID 8 (S): HA 4.239 4.239 4.552 -0.313 RESID 8 (S): H 8.738 8.738 8.621 0.117 RESID 9 (E): N 122.551 122.551 127.517 -4.966 RESID 9 (E): HA 4.252 4.252 4.245 0.007 RESID 9 (E): H 8.919 8.919 8.972 -0.053 RESID 10 (L): N 120.638 120.638 120.852 -0.214 RESID 10 (L): H 8.017 8.017 8.028 -0.011 RESID 11 (Q): N 119.889 119.889 117.086 2.803 RESID 11 (Q): HA 4.134 4.134 3.979 0.155 RESID 11 (Q): H 7.807 7.807 7.957 -0.150 RESID 12 (W): N 120.951 120.951 120.666 0.285 RESID 12 (W): H 8.202 8.202 7.627 0.575 RESID 13 (E): N 121.870 121.870 120.812 1.058 RESID 13 (E): H 8.436 8.436 7.793 0.643 RESID 14 (Q): N 120.646 120.646 118.585 2.061 RESID 14 (Q): HA 4.169 4.169 3.815 0.354 RESID 14 (Q): H 8.159 8.159 7.819 0.340 RESID 15 (A): N 123.216 123.216 122.523 0.693 RESID 15 (A): HA 4.338 4.338 3.824 0.514 RESID 15 (A): H 8.355 8.355 8.342 0.013 RESID 16 (Q): N 117.766 117.766 117.186 0.580 RESID 16 (Q): HA 3.705 3.705 3.763 -0.058 RESID 16 (Q): H 8.440 8.440 7.551 0.889 RESID 17 (D): N 120.090 120.090 118.619 1.471 RESID 17 (D): HA 4.463 4.463 4.410 0.053 RESID 17 (D): H 7.899 7.899 7.272 0.627 RESID 18 (Y): N 122.296 122.296 118.486 3.810 RESID 18 (Y): H 8.264 8.264 8.354 -0.090 RESID 19 (L): N 117.675 117.675 120.755 -3.080 RESID 19 (L): HA 4.125 4.125 4.247 -0.122 RESID 19 (L): H 8.687 8.687 8.011 0.676 RESID 20 (K): N 124.620 124.620 118.599 6.021 RESID 20 (K): HA 4.143 4.143 4.089 0.054 RESID 20 (K): H 8.790 8.790 7.432 1.358 RESID 21 (R): N 117.608 117.608 117.554 0.054 RESID 21 (R): HA 3.697 3.697 4.149 -0.452 RESID 21 (R): H 7.835 7.835 7.655 0.180 RESID 22 (F): N 112.136 112.136 118.471 -6.335 RESID 22 (F): H 8.003 8.003 7.985 0.018 RESID 23 (Y): N 116.244 116.244 115.695 0.549 RESID 23 (Y): H 7.678 7.678 8.514 -0.836 RESID 24 (L): N 115.582 115.582 115.253 0.329 RESID 24 (L): HA 4.135 4.135 4.517 -0.382 RESID 24 (L): H 7.238 7.238 7.648 -0.410 RESID 25 (Y): N 119.996 119.996 123.240 -3.244 RESID 25 (Y): HA 4.405 4.405 4.716 -0.311 RESID 25 (Y): H 7.826 7.826 8.338 -0.512 RESID 26 (D): N 129.292 129.292 126.469 2.823 RESID 26 (D): HA 4.461 4.461 4.635 -0.174 RESID 26 (D): H 8.121 8.121 7.856 0.265 RESID 28 (E): N 122.115 122.115 120.516 1.599 RESID 28 (E): HA 4.281 4.281 4.188 0.093 RESID 28 (E): H 8.262 8.262 8.078 0.184 RESID 29 (T): N 114.171 114.171 113.140 1.031 RESID 29 (T): HA 4.222 4.222 4.150 0.072 RESID 29 (T): H 7.496 7.496 7.831 -0.335 RESID 30 (K): N 123.019 123.019 122.379 0.640 RESID 30 (K): HA 4.218 4.218 4.239 -0.021 RESID 30 (K): H 8.154 8.154 7.154 1.000 RESID 32 (A): N 126.481 126.481 123.294 3.187 RESID 32 (A): HA 4.250 4.250 4.054 0.196 RESID 32 (A): H 8.424 8.424 8.696 -0.272 RESID 33 (N): N 116.834 116.834 115.794 1.040 RESID 33 (N): HA 4.698 4.698 4.638 0.060 RESID 33 (N): H 8.312 8.312 8.252 0.060 RESID 34 (S): N 116.960 116.960 117.227 -0.267 RESID 34 (S): HA 4.522 4.522 4.257 0.265 RESID 34 (S): H 8.112 8.112 7.905 0.207 RESID 35 (L): N 125.335 125.335 121.534 3.801 RESID 35 (L): HA 3.551 3.551 3.915 -0.364 RESID 35 (L): H 8.324 8.324 8.523 -0.199 RESID 36 (E): N 119.302 119.302 119.503 -0.201 RESID 36 (E): HA 3.943 3.943 4.288 -0.345 RESID 36 (E): H 8.239 8.239 7.926 0.313 RESID 37 (A): N 120.683 120.683 122.208 -1.525 RESID 37 (A): HA 4.047 4.047 4.287 -0.240 RESID 37 (A): H 7.898 7.898 7.664 0.234 RESID 38 (K): N 119.470 119.470 119.788 -0.318 RESID 38 (K): HA 4.333 4.333 4.134 0.199 RESID 38 (K): H 8.217 8.217 7.722 0.495 RESID 39 (L): N 122.664 122.664 119.794 2.870 RESID 39 (L): HA 3.914 3.914 4.119 -0.205 RESID 39 (L): H 8.658 8.658 8.776 -0.118 RESID 40 (K): N 118.301 118.301 118.477 -0.176 RESID 40 (K): HA 4.673 4.673 4.173 0.500 RESID 40 (K): H 8.221 8.221 7.833 0.388 RESID 41 (E): N 121.462 121.462 119.879 1.583 RESID 41 (E): HA 4.068 4.068 4.249 -0.181 RESID 41 (E): H 7.736 7.736 7.633 0.103 RESID 42 (M): N 123.761 123.761 119.647 4.114 RESID 42 (M): HA 4.046 4.046 4.579 -0.532 RESID 42 (M): H 7.672 7.672 7.818 -0.146 RESID 43 (Q): N 120.035 120.035 119.100 0.935 RESID 43 (Q): HA 3.796 3.796 4.104 -0.308 RESID 43 (Q): H 8.904 8.904 8.414 0.490 RESID 44 (K): N 119.131 119.131 118.329 0.802 RESID 44 (K): HA 4.052 4.052 4.317 -0.265 RESID 44 (K): H 8.511 8.511 7.807 0.704 RESID 45 (F): N 123.544 123.544 122.311 1.233 RESID 45 (F): HA 3.850 3.850 4.110 -0.260 RESID 45 (F): H 8.438 8.438 7.834 0.604 RESID 46 (F): N 112.789 112.789 113.760 -0.971 RESID 46 (F): HA 4.582 4.582 4.575 0.007 RESID 46 (F): H 8.273 8.273 7.813 0.460 RESID 47 (G): N 110.408 110.408 106.950 3.458 RESID 47 (G): H 7.922 7.922 7.647 0.275 RESID 48 (L): N 121.853 121.853 122.297 -0.444 RESID 48 (L): H 8.747 8.747 8.094 0.653 RESID 49 (P): HA 4.201 4.201 4.447 -0.246 RESID 50 (I): N 127.000 127.000 120.010 6.990 RESID 50 (I): H 8.529 8.529 7.810 0.719 RESID 51 (T): N 116.519 116.519 115.704 0.815 RESID 51 (T): H 7.980 7.980 7.969 0.011 RESID 52 (G): N 112.725 112.725 112.771 -0.046 RESID 52 (G): H 9.483 9.483 9.705 -0.222 RESID 53 (M): N 116.735 116.735 116.140 0.595 RESID 53 (M): HA 4.044 4.044 4.965 -0.921 RESID 53 (M): H 7.969 7.969 7.730 0.239 RESID 54 (L): N 122.602 122.602 121.868 0.734 RESID 54 (L): HA 3.706 3.706 4.737 -1.031 RESID 54 (L): H 7.926 7.926 8.579 -0.653 RESID 55 (N): N 115.755 115.755 117.296 -1.541 RESID 55 (N): HA 4.740 4.740 4.806 -0.066 RESID 55 (N): H 6.555 6.555 8.569 -2.014 RESID 56 (S): N 121.450 121.450 114.735 6.715 RESID 56 (S): HA 4.662 4.662 4.491 0.171 RESID 56 (S): H 8.205 8.205 7.957 0.248 RESID 57 (R): N 123.219 123.219 123.320 -0.101 RESID 57 (R): HA 4.206 4.206 4.084 0.122 RESID 57 (R): H 7.883 7.883 8.571 -0.688 RESID 58 (V): N 118.843 118.843 117.086 1.757 RESID 58 (V): HA 3.300 3.300 3.550 -0.250 RESID 58 (V): H 7.594 7.594 8.133 -0.539 RESID 59 (I): N 119.212 119.212 117.746 1.466 RESID 59 (I): HA 3.469 3.469 4.042 -0.573 RESID 59 (I): H 7.326 7.326 7.514 -0.188 RESID 60 (E): N 119.544 119.544 121.327 -1.783 RESID 60 (E): H 7.880 7.880 7.939 -0.059 RESID 61 (I): N 118.812 118.812 115.681 3.131 RESID 61 (I): HA 3.442 3.442 3.912 -0.470 RESID 61 (I): H 7.217 7.217 7.356 -0.139 RESID 62 (M): N 120.202 120.202 115.620 4.582 RESID 62 (M): HA 3.419 3.419 4.077 -0.658 RESID 62 (M): H 7.820 7.820 7.238 0.582 RESID 63 (Q): N 116.274 116.274 115.998 0.276 RESID 63 (Q): HA 4.241 4.241 4.218 0.023 RESID 63 (Q): H 7.442 7.442 7.299 0.143 RESID 64 (K): N 121.450 121.450 120.717 0.733 RESID 64 (K): HA 4.499 4.499 4.410 0.089 RESID 64 (K): H 7.474 7.474 7.286 0.188 RESID 66 (R): N 113.173 113.173 122.239 -9.066 RESID 66 (R): HA 4.439 4.439 4.703 -0.264 RESID 66 (R): H 8.151 8.151 7.846 0.305 RESID 67 (C): N 121.794 121.794 121.242 0.552 RESID 67 (C): HA 4.420 4.420 4.677 -0.257 RESID 67 (C): H 7.709 7.709 8.911 -1.202 RESID 68 (G): N 116.255 116.255 116.474 -0.219 RESID 68 (G): H 9.707 9.707 8.599 1.108 RESID 69 (V): N 126.541 126.541 116.383 10.158 RESID 69 (V): HA 3.807 3.807 4.630 -0.823 RESID 69 (V): H 9.118 9.118 7.164 1.954 RESID 71 (D): N 119.114 119.114 120.559 -1.445 RESID 71 (D): HA 4.483 4.483 4.648 -0.165 RESID 71 (D): H 8.067 8.067 8.541 -0.474 RESID 72 (V): N 112.988 112.988 117.238 -4.250 RESID 72 (V): HA 4.281 4.281 3.784 0.497 RESID 72 (V): H 6.438 6.438 7.414 -0.976 RESID 73 (A): N 125.902 125.902 129.513 -3.611 RESID 73 (A): HA 4.267 4.267 4.067 0.200 RESID 73 (A): H 8.171 8.171 6.146 2.025 RESID 74 (E): N 120.835 120.835 124.177 -3.342 RESID 74 (E): HA 4.083 4.083 4.286 -0.203 RESID 74 (E): H 8.385 8.385 8.282 0.103 RESID 75 (Y): N 121.820 121.820 121.279 0.541 RESID 75 (Y): HA 4.394 4.394 4.792 -0.398 RESID 75 (Y): H 8.102 8.102 7.635 0.467 RESID 76 (S): N 117.881 117.881 119.160 -1.279 RESID 76 (S): H 7.718 7.718 8.809 -1.091 RESID 77 (L): N 123.835 123.835 122.357 1.478 RESID 77 (L): HA 4.092 4.092 4.050 0.042 RESID 77 (L): H 8.033 8.033 8.737 -0.704 RESID 78 (F): N 118.893 118.893 123.066 -4.173 RESID 78 (F): HA 4.845 4.845 4.555 0.290 RESID 78 (F): H 7.822 7.822 7.453 0.369 RESID 79 (P): HA 4.331 4.331 4.232 0.099 RESID 80 (N): N 118.184 118.184 119.562 -1.378 RESID 80 (N): HA 4.680 4.680 4.815 -0.135 RESID 80 (N): H 8.106 8.106 8.364 -0.258 RESID 81 (S): HA 4.636 4.636 4.765 -0.129 RESID 83 (K): N 114.696 114.696 113.472 1.224 RESID 83 (K): HA 4.223 4.223 4.676 -0.453 RESID 83 (K): H 7.361 7.361 7.276 0.085 RESID 84 (W): N 122.459 122.459 122.584 -0.125 RESID 84 (W): HA 4.003 4.003 4.800 -0.797 RESID 84 (W): H 8.020 8.020 8.538 -0.518 RESID 85 (T): N 113.482 113.482 121.430 -7.948 RESID 85 (T): HA 4.586 4.586 4.323 0.263 RESID 85 (T): H 8.833 8.833 7.770 1.063 RESID 86 (S): N 117.316 117.316 116.434 0.882 RESID 86 (S): HA 4.665 4.665 4.381 0.284 RESID 86 (S): H 7.724 7.724 6.728 0.996 RESID 87 (K): N 120.411 120.411 123.716 -3.305 RESID 87 (K): HA 4.139 4.139 4.137 0.002 RESID 87 (K): H 8.312 8.312 8.742 -0.430 RESID 88 (V): N 117.674 117.674 110.623 7.051 RESID 88 (V): HA 4.651 4.651 4.463 0.188 RESID 88 (V): H 7.425 7.425 7.459 -0.034 RESID 89 (V): N 131.493 131.493 124.479 7.014 RESID 89 (V): HA 4.141 4.141 4.635 -0.494 RESID 89 (V): H 8.574 8.574 8.694 -0.120 RESID 90 (T): N 118.245 118.245 119.078 -0.833 RESID 90 (T): HA 5.627 5.627 5.310 0.317 RESID 90 (T): H 9.021 9.021 8.562 0.459 RESID 91 (Y): N 118.267 118.267 121.162 -2.895 RESID 91 (Y): HA 5.674 5.674 5.798 -0.124 RESID 91 (Y): H 8.555 8.555 9.371 -0.816 RESID 92 (R): N 120.260 120.260 122.033 -1.773 RESID 92 (R): HA 4.646 4.646 4.886 -0.240 RESID 92 (R): H 8.513 8.513 9.104 -0.591 RESID 93 (I): N 128.361 128.361 128.156 0.205 RESID 93 (I): HA 4.619 4.619 4.678 -0.059 RESID 93 (I): H 8.878 8.878 9.129 -0.251 RESID 94 (V): N 126.374 126.374 123.656 2.718 RESID 94 (V): HA 4.000 4.000 4.228 -0.228 RESID 94 (V): H 9.492 9.492 8.105 1.387 RESID 95 (S): N 113.303 113.303 115.245 -1.942 RESID 95 (S): HA 4.705 4.705 4.868 -0.163 RESID 95 (S): H 7.431 7.431 7.646 -0.215 RESID 96 (Y): N 117.054 117.054 120.511 -3.457 RESID 96 (Y): H 8.255 8.255 8.469 -0.214 RESID 98 (R): N 128.445 128.445 126.286 2.159 RESID 98 (R): HA 4.338 4.338 4.375 -0.037 RESID 98 (R): H 8.964 8.964 8.855 0.109 RESID 99 (D): N 120.412 120.412 118.978 1.434 RESID 99 (D): HA 4.335 4.335 4.558 -0.223 RESID 99 (D): H 8.695 8.695 7.729 0.966 RESID 100 (L): N 116.851 116.851 119.400 -2.549 RESID 100 (L): HA 4.933 4.933 4.636 0.296 RESID 100 (L): H 6.902 6.902 7.076 -0.174 RESID 102 (H): HA 4.167 4.167 4.170 -0.003 RESID 103 (I): N 115.469 115.469 116.281 -0.812 RESID 103 (I): HA 4.173 4.173 3.952 0.221 RESID 103 (I): H 8.296 8.296 8.446 -0.150 RESID 104 (T): N 119.413 119.413 117.663 1.750 RESID 104 (T): HA 4.019 4.019 3.992 0.027 RESID 104 (T): H 6.915 6.915 7.476 -0.561 RESID 105 (V): N 123.232 123.232 121.243 1.989 RESID 105 (V): HA 3.414 3.414 3.437 -0.023 RESID 105 (V): H 7.379 7.379 7.083 0.296 RESID 106 (D): N 120.160 120.160 119.808 0.352 RESID 106 (D): H 8.615 8.615 8.587 0.028 RESID 107 (R): N 121.041 121.041 118.983 2.058 RESID 107 (R): HA 4.090 4.090 4.030 0.060 RESID 107 (R): H 8.372 8.372 7.819 0.553 RESID 108 (L): N 121.644 121.644 120.313 1.331 RESID 108 (L): HA 4.253 4.253 3.996 0.257 RESID 108 (L): H 8.768 8.768 7.817 0.951 RESID 109 (V): N 120.347 120.347 119.987 0.360 RESID 109 (V): HA 3.371 3.371 3.465 -0.094 RESID 109 (V): H 8.762 8.762 7.948 0.814 RESID 110 (S): N 112.949 112.949 115.681 -2.732 RESID 110 (S): HA 4.270 4.270 3.690 0.580 RESID 110 (S): H 7.605 7.605 7.805 -0.200 RESID 111 (K): N 122.434 122.434 121.651 0.783 RESID 111 (K): HA 4.042 4.042 3.813 0.229 RESID 111 (K): H 8.146 8.146 7.981 0.165 RESID 112 (A): N 124.099 124.099 121.364 2.735 RESID 112 (A): HA 4.077 4.077 3.604 0.473 RESID 112 (A): H 8.270 8.270 8.084 0.186 RESID 113 (L): N 116.251 116.251 117.553 -1.302 RESID 113 (L): HA 3.722 3.722 3.701 0.021 RESID 113 (L): H 8.019 8.019 7.523 0.496 RESID 114 (N): N 116.659 116.659 115.980 0.679 RESID 114 (N): HA 4.529 4.529 4.482 0.047 RESID 114 (N): H 8.197 8.197 7.840 0.357 RESID 115 (M): N 122.118 122.118 120.268 1.850 RESID 115 (M): HA 4.013 4.013 4.002 0.011 RESID 115 (M): H 7.918 7.918 7.533 0.385 RESID 116 (W): N 117.117 117.117 117.763 -0.646 RESID 116 (W): HA 4.510 4.510 4.418 0.092 RESID 116 (W): H 6.773 6.773 7.956 -1.183 RESID 117 (G): N 104.656 104.656 105.393 -0.737 RESID 117 (G): H 9.305 9.305 8.092 1.213 RESID 118 (K): N 118.567 118.567 119.297 -0.730 RESID 118 (K): HA 4.177 4.177 4.309 -0.132 RESID 118 (K): H 7.947 7.947 7.392 0.555 RESID 119 (E): N 113.899 113.899 117.125 -3.226 RESID 119 (E): HA 4.808 4.808 4.458 0.350 RESID 119 (E): H 7.773 7.773 7.724 0.049 RESID 120 (I): N 111.215 111.215 121.379 -10.164 RESID 120 (I): HA 5.321 5.321 4.584 0.737 RESID 120 (I): H 7.528 7.528 8.302 -0.774 RESID 121 (P): HA 4.621 4.621 4.604 0.017 RESID 122 (L): N 121.481 121.481 119.078 2.403 RESID 122 (L): HA 4.292 4.292 4.614 -0.322 RESID 122 (L): H 6.815 6.815 7.802 -0.987 RESID 123 (H): N 120.769 120.769 119.445 1.324 RESID 123 (H): HA 4.592 4.592 4.791 -0.199 RESID 123 (H): H 7.709 7.709 8.338 -0.629 RESID 124 (F): N 120.530 120.530 117.527 3.003 RESID 124 (F): HA 5.812 5.812 4.947 0.865 RESID 124 (F): H 8.306 8.306 6.878 1.428 RESID 125 (R): N 123.891 123.891 122.316 1.575 RESID 125 (R): HA 4.653 4.653 4.734 -0.081 RESID 125 (R): H 8.408 8.408 8.747 -0.339 RESID 126 (K): N 130.178 130.178 125.202 4.976 RESID 126 (K): HA 3.361 3.361 4.129 -0.768 RESID 126 (K): H 8.468 8.468 8.525 -0.057 RESID 127 (V): N 125.180 125.180 127.471 -2.291 RESID 127 (V): HA 4.508 4.508 4.393 0.115 RESID 127 (V): H 8.679 8.679 8.595 0.084 RESID 128 (V): N 117.584 117.584 121.348 -3.764 RESID 128 (V): HA 4.286 4.286 4.417 -0.131 RESID 128 (V): H 8.469 8.469 8.426 0.043 RESID 129 (W): N 119.805 119.805 120.482 -0.677 RESID 129 (W): HA 4.686 4.686 4.763 -0.077 RESID 129 (W): H 7.447 7.447 7.661 -0.214 RESID 130 (G): N 109.844 109.844 111.938 -2.094 RESID 130 (G): H 8.072 8.072 7.581 0.491 RESID 131 (T): N 116.125 116.125 112.953 3.172 RESID 131 (T): HA 4.123 4.123 4.227 -0.104 RESID 131 (T): H 8.196 8.196 8.170 0.026 RESID 132 (A): N 129.613 129.613 130.412 -0.799 RESID 132 (A): HA 4.511 4.511 4.496 0.015 RESID 132 (A): H 7.919 7.919 8.365 -0.446 RESID 133 (D): N 123.004 123.004 122.428 0.576 RESID 133 (D): HA 4.442 4.442 4.690 -0.248 RESID 133 (D): H 8.248 8.248 8.628 -0.380 RESID 134 (I): N 125.478 125.478 122.742 2.736 RESID 134 (I): HA 4.093 4.093 4.116 -0.023 RESID 134 (I): H 8.804 8.804 8.177 0.627 RESID 135 (M): N 127.471 127.471 128.266 -0.795 RESID 135 (M): HA 5.194 5.194 5.365 -0.171 RESID 135 (M): H 7.437 7.437 8.707 -1.270 RESID 136 (I): N 125.040 125.040 124.455 0.585 RESID 136 (I): HA 5.577 5.577 4.717 0.860 RESID 136 (I): H 9.085 9.085 8.821 0.264 RESID 137 (G): N 112.059 112.059 114.170 -2.111 RESID 137 (G): H 8.568 8.568 8.204 0.364 RESID 138 (F): N 119.447 119.447 120.494 -1.047 RESID 138 (F): HA 5.454 5.454 5.283 0.171 RESID 138 (F): H 7.861 7.861 8.124 -0.263 RESID 139 (A): N 123.657 123.657 125.685 -2.028 RESID 139 (A): HA 4.735 4.735 4.606 0.129 RESID 139 (A): H 8.939 8.939 9.041 -0.102 RESID 140 (R): N 118.688 118.688 118.987 -0.299 RESID 140 (R): HA 5.074 5.074 4.484 0.590 RESID 140 (R): H 8.563 8.563 8.486 0.077 RESID 141 (G): N 108.964 108.964 107.381 1.583 RESID 141 (G): H 9.018 9.018 8.472 0.546 RESID 143 (H): N 120.218 120.218 113.900 6.318 RESID 143 (H): H 8.998 8.998 7.976 1.022 RESID 145 (D): N 117.684 117.684 119.462 -1.778 RESID 145 (D): HA 4.700 4.700 4.624 0.076 RESID 145 (D): H 7.088 7.088 8.324 -1.236 RESID 146 (S): HA 4.140 4.140 4.365 -0.225 RESID 146 (S): H 8.220 8.220 7.569 0.651 RESID 147 (Y): N 120.867 120.867 122.798 -1.931 RESID 147 (Y): HA 4.788 4.788 4.590 0.198 RESID 147 (Y): H 7.459 7.459 8.660 -1.201 RESID 149 (F): N 120.630 120.630 119.754 0.876 RESID 149 (F): H 8.018 8.018 8.753 -0.735 RESID 150 (D): N 115.626 115.626 115.433 0.193 RESID 150 (D): HA 4.843 4.843 4.374 0.469 RESID 150 (D): H 7.543 7.543 8.062 -0.519 RESID 151 (G): N 110.700 110.700 107.161 3.539 RESID 151 (G): H 9.074 9.074 8.599 0.475 RESID 152 (P): HA 4.026 4.026 4.535 -0.509 RESID 153 (G): N 118.786 118.786 116.012 2.774 RESID 153 (G): H 11.385 11.385 8.174 3.211 RESID 154 (N): N 120.613 120.613 124.028 -3.415 RESID 154 (N): HA 4.198 4.198 4.448 -0.250 RESID 154 (N): H 9.225 9.225 8.301 0.924 RESID 155 (T): N 118.700 118.700 115.425 3.275 RESID 155 (T): HA 5.542 5.542 4.056 1.486 RESID 155 (T): H 9.519 9.519 8.773 0.746 RESID 156 (L): N 122.765 122.765 123.848 -1.083 RESID 156 (L): HA 4.942 4.942 4.562 0.380 RESID 156 (L): H 8.500 8.500 9.045 -0.545 RESID 157 (A): N 115.545 115.545 117.128 -1.583 RESID 157 (A): HA 5.007 5.007 4.793 0.214 RESID 157 (A): H 7.545 7.545 7.373 0.172 RESID 158 (H): N 111.868 111.868 114.867 -2.999 RESID 158 (H): HA 4.617 4.617 4.945 -0.328 RESID 158 (H): H 8.774 8.774 8.721 0.053 RESID 159 (A): N 118.565 118.565 121.286 -2.721 RESID 159 (A): HA 4.657 4.657 4.625 0.032 RESID 159 (A): H 6.114 6.114 8.241 -2.127 RESID 160 (F): N 118.042 118.042 119.395 -1.353 RESID 160 (F): HA 4.481 4.481 4.701 -0.220 RESID 160 (F): H 7.897 7.897 8.858 -0.961 RESID 161 (A): N 123.548 123.548 125.078 -1.530 RESID 161 (A): HA 4.483 4.483 4.314 0.169 RESID 161 (A): H 8.089 8.089 8.454 -0.365 RESID 162 (P): HA 2.871 2.871 4.395 -1.524 RESID 163 (G): N 107.255 107.255 111.153 -3.898 RESID 163 (G): H 5.992 5.992 7.441 -1.449 RESID 165 (G): H 9.149 9.149 8.399 0.750 RESID 166 (L): HA 4.153 4.153 4.066 0.087 RESID 167 (G): N 103.338 103.338 103.891 -0.553 RESID 167 (G): H 7.774 7.774 7.241 0.533 RESID 168 (G): N 121.031 121.031 107.281 13.750 RESID 168 (G): H 7.685 7.685 7.909 -0.224 RESID 169 (D): N 123.703 123.703 121.960 1.743 RESID 169 (D): H 8.578 8.578 7.754 0.824 RESID 170 (A): N 119.569 119.569 123.343 -3.774 RESID 170 (A): HA 4.704 4.704 4.752 -0.048 RESID 170 (A): H 8.371 8.371 7.934 0.437 RESID 171 (H): N 120.286 120.286 120.683 -0.397 RESID 171 (H): HA 5.730 5.730 4.542 1.188 RESID 171 (H): H 8.513 8.513 8.390 0.123 RESID 172 (F): N 120.919 120.919 124.754 -3.835 RESID 172 (F): H 8.457 8.457 8.798 -0.341 RESID 173 (D): N 123.993 123.993 121.645 2.348 RESID 173 (D): HA 3.896 3.896 4.998 -1.102 RESID 173 (D): H 7.915 7.915 8.565 -0.650 RESID 174 (E): N 132.684 132.684 125.704 6.980 RESID 174 (E): H 9.461 9.461 8.328 1.133 RESID 175 (D): N 117.313 117.313 119.957 -2.644 RESID 175 (D): HA 4.797 4.797 4.520 0.277 RESID 175 (D): H 8.756 8.756 8.014 0.742 RESID 176 (E): N 116.511 116.511 119.122 -2.611 RESID 176 (E): H 7.154 7.154 8.182 -1.028 RESID 177 (R): N 121.920 121.920 120.933 0.987 RESID 177 (R): HA 4.625 4.625 4.671 -0.046 RESID 177 (R): H 7.555 7.555 8.378 -0.823 RESID 178 (W): N 129.182 129.182 126.168 3.014 RESID 178 (W): HA 5.113 5.113 5.633 -0.520 RESID 178 (W): H 8.788 8.788 8.702 0.086 RESID 179 (T): N 112.874 112.874 112.787 0.087 RESID 179 (T): HA 5.015 5.015 4.705 0.310 RESID 179 (T): H 8.946 8.946 8.390 0.556 RESID 180 (D): N 121.969 121.969 122.980 -1.011 RESID 180 (D): HA 4.422 4.422 4.856 -0.434 RESID 180 (D): H 8.478 8.478 8.501 -0.023 RESID 181 (G): N 110.059 110.059 107.920 2.139 RESID 181 (G): H 8.572 8.572 8.019 0.553 RESID 182 (S): N 115.564 115.564 116.185 -0.621 RESID 182 (S): HA 4.599 4.599 4.404 0.195 RESID 182 (S): H 8.173 8.173 7.889 0.284 RESID 183 (S): N 117.066 117.066 114.597 2.469 RESID 183 (S): H 7.819 7.819 8.113 -0.294 RESID 184 (L): N 121.954 121.954 121.833 0.121 RESID 184 (L): HA 4.362 4.362 4.253 0.109 RESID 184 (L): H 8.104 8.104 7.346 0.758 RESID 185 (G): N 108.989 108.989 105.372 3.617 RESID 185 (G): H 7.954 7.954 7.327 0.627 RESID 186 (I): N 123.084 123.084 120.328 2.756 RESID 186 (I): HA 3.779 3.779 3.748 0.031 RESID 186 (I): H 8.878 8.878 8.532 0.346 RESID 187 (N): N 126.999 126.999 124.500 2.499 RESID 187 (N): HA 4.396 4.396 4.903 -0.507 RESID 187 (N): H 8.575 8.575 7.760 0.815 RESID 188 (F): N 129.819 129.819 127.560 2.259 RESID 188 (F): HA 4.591 4.591 4.580 0.011 RESID 188 (F): H 9.365 9.365 8.254 1.111 RESID 189 (L): N 119.292 119.292 121.199 -1.907 RESID 189 (L): HA 3.833 3.833 3.704 0.129 RESID 189 (L): H 8.551 8.551 8.263 0.288 RESID 191 (A): N 120.347 120.347 121.018 -0.671 RESID 191 (A): HA 4.297 4.297 4.402 -0.105 RESID 191 (A): H 7.973 7.973 7.659 0.314 RESID 192 (A): N 121.365 121.365 121.095 0.270 RESID 192 (A): HA 4.017 4.017 4.018 -0.001 RESID 192 (A): H 9.258 9.258 8.132 1.126 RESID 193 (T): N 117.027 117.027 112.325 4.702 RESID 193 (T): HA 3.825 3.825 3.851 -0.026 RESID 193 (T): H 8.209 8.209 7.719 0.490 RESID 194 (H): N 120.231 120.231 122.960 -2.729 RESID 194 (H): HA 4.233 4.233 4.374 -0.141 RESID 194 (H): H 7.805 7.805 8.193 -0.388 RESID 195 (A): N 121.346 121.346 120.628 0.718 RESID 195 (A): HA 4.180 4.180 4.416 -0.236 RESID 195 (A): H 8.693 8.693 7.909 0.784 RESID 196 (L): N 114.951 114.951 117.617 -2.666 RESID 196 (L): HA 4.158 4.158 4.321 -0.163 RESID 196 (L): H 8.714 8.714 8.293 0.421 RESID 197 (G): N 107.954 107.954 107.479 0.475 RESID 197 (G): H 7.540 7.540 7.836 -0.296 RESID 198 (H): N 121.996 121.996 118.602 3.394 RESID 198 (H): HA 4.809 4.809 4.631 0.178 RESID 198 (H): H 7.205 7.205 7.231 -0.026 RESID 199 (S): N 118.570 118.570 115.514 3.056 RESID 199 (S): HA 4.448 4.448 4.404 0.044 RESID 199 (S): H 7.886 7.886 8.203 -0.317 RESID 200 (L): N 114.779 114.779 120.078 -5.299 RESID 200 (L): H 7.106 7.106 7.341 -0.235 RESID 201 (G): N 108.350 108.350 103.848 4.502 RESID 201 (G): H 8.213 8.213 7.349 0.864 RESID 202 (M): N 119.623 119.623 119.559 0.064 RESID 202 (M): HA 4.484 4.484 4.246 0.238 RESID 202 (M): H 8.189 8.189 7.278 0.911 RESID 203 (G): N 109.770 109.770 106.513 3.257 RESID 203 (G): H 8.413 8.413 8.560 -0.147 RESID 204 (H): N 115.793 115.793 117.099 -1.306 RESID 204 (H): HA 5.374 5.374 4.923 0.451 RESID 204 (H): H 8.383 8.383 8.152 0.231 RESID 205 (S): N 115.497 115.497 113.229 2.268 RESID 205 (S): HA 4.721 4.721 4.796 -0.075 RESID 205 (S): H 7.223 7.223 8.248 -1.025 RESID 206 (S): N 119.268 119.268 119.340 -0.072 RESID 206 (S): HA 3.721 3.721 4.359 -0.638 RESID 206 (S): H 8.290 8.290 8.711 -0.421 RESID 207 (D): N 126.656 126.656 122.039 4.617 RESID 207 (D): H 8.541 8.541 7.311 1.230 RESID 209 (N): N 115.911 115.911 115.681 0.230 RESID 209 (N): HA 4.616 4.616 4.731 -0.115 RESID 209 (N): H 8.374 8.374 7.733 0.641 RESID 210 (A): N 124.929 124.929 123.625 1.304 RESID 210 (A): HA 4.154 4.154 4.437 -0.283 RESID 210 (A): H 8.182 8.182 7.467 0.715 RESID 211 (V): N 130.383 130.383 123.865 6.518 RESID 211 (V): HA 4.250 4.250 3.744 0.506 RESID 211 (V): H 11.554 11.554 8.549 3.005 RESID 212 (M): N 113.319 113.319 114.801 -1.482 RESID 212 (M): H 7.741 7.741 8.163 -0.422 RESID 213 (Y): N 130.006 130.006 123.087 6.919 RESID 213 (Y): H 7.899 7.899 7.473 0.426 RESID 215 (T): N 104.747 104.747 111.074 -6.327 RESID 215 (T): HA 4.404 4.404 4.439 -0.035 RESID 215 (T): H 6.402 6.402 7.507 -1.105 RESID 216 (Y): N 124.699 124.699 123.765 0.934 RESID 216 (Y): H 8.341 8.341 8.750 -0.409 RESID 217 (G): N 116.288 116.288 113.496 2.792 RESID 217 (G): H 7.685 7.685 7.943 -0.258 RESID 218 (N): N 119.920 119.920 120.038 -0.118 RESID 218 (N): HA 4.620 4.620 4.298 0.322 RESID 218 (N): H 8.221 8.221 8.762 -0.541 RESID 219 (G): N 109.601 109.601 108.996 0.605 RESID 219 (G): H 8.072 8.072 7.579 0.493 RESID 220 (D): N 123.006 123.006 123.877 -0.871 RESID 220 (D): H 8.280 8.280 8.321 -0.041 RESID 222 (Q): N 116.642 116.642 124.876 -8.234 RESID 222 (Q): H 8.215 8.215 8.625 -0.410 RESID 223 (N): N 118.361 118.361 115.733 2.628 RESID 223 (N): H 7.970 7.970 8.189 -0.219 RESID 225 (K): N 122.215 122.215 124.943 -2.728 RESID 225 (K): HA 4.416 4.416 4.593 -0.177 RESID 225 (K): H 7.656 7.656 7.685 -0.029 RESID 226 (L): N 119.165 119.165 120.962 -1.797 RESID 226 (L): HA 4.088 4.088 4.497 -0.409 RESID 226 (L): H 7.984 7.984 8.281 -0.297 RESID 227 (S): N 120.520 120.520 118.667 1.853 RESID 227 (S): HA 4.676 4.676 4.623 0.053 RESID 227 (S): H 9.646 9.646 8.970 0.676 RESID 228 (Q): HA 4.674 4.674 4.117 0.557 RESID 229 (D): HA 4.374 4.374 4.627 -0.253 RESID 229 (D): H 8.113 8.113 7.985 0.128 RESID 230 (D): N 119.878 119.878 121.773 -1.895 RESID 230 (D): HA 4.338 4.338 4.468 -0.130 RESID 230 (D): H 7.397 7.397 7.843 -0.446 RESID 231 (I): N 120.389 120.389 117.726 2.663 RESID 231 (I): HA 3.655 3.655 3.859 -0.204 RESID 231 (I): H 8.100 8.100 7.580 0.520 RESID 232 (K): N 119.084 119.084 119.199 -0.115 RESID 232 (K): HA 4.095 4.095 4.072 0.023 RESID 232 (K): H 8.581 8.581 7.536 1.045 RESID 233 (G): N 106.424 106.424 105.869 0.555 RESID 233 (G): H 8.061 8.061 8.029 0.032 RESID 234 (I): N 125.166 125.166 122.633 2.533 RESID 234 (I): H 8.517 8.517 7.071 1.446 RESID 235 (Q): N 122.969 122.969 119.429 3.540 RESID 235 (Q): HA 4.381 4.381 3.429 0.952 RESID 235 (Q): H 8.291 8.291 8.367 -0.076 RESID 236 (K): N 123.770 123.770 117.568 6.202 RESID 236 (K): H 8.035 8.035 7.540 0.495 RESID 237 (L): N 116.854 116.854 118.224 -1.370 RESID 237 (L): HA 3.959 3.959 4.087 -0.128 RESID 237 (L): H 6.886 6.886 7.487 -0.601 RESID 238 (Y): N 112.132 112.132 113.651 -1.519 RESID 238 (Y): HA 4.626 4.626 4.925 -0.299 RESID 238 (Y): H 7.459 7.459 6.905 0.554 RESID 239 (G): N 110.898 110.898 108.840 2.058 RESID 239 (G): H 8.442 8.442 7.270 1.172 RESID 240 (K): N 114.400 114.400 119.815 -5.415 RESID 240 (K): HA 4.804 4.804 4.529 0.275 RESID 240 (K): H 7.865 7.865 8.265 -0.400 RESID 241 (R): N 123.851 123.851 122.668 1.183 RESID 241 (R): H 7.760 7.760 8.701 -0.941 RESID 242 (S): N 135.647 135.647 114.476 21.171 RESID 242 (S): H 9.158 9.158 8.546 0.612 N HA C CA CB H RESID 4 (A): 3.367 ----- ----- ----- ----- -0.228 RESID 5 (G): 2.559 ----- ----- ----- ----- 0.476 RESID 6 (G): -0.085 ----- ----- ----- ----- 0.688 RESID 7 (M): -0.403 ----- ----- ----- ----- 0.750 RESID 8 (S): 0.185 -0.313 ----- ----- ----- 0.117 RESID 9 (E): -4.966 0.007 ----- ----- ----- -0.053 RESID 10 (L): -0.214 ----- ----- ----- ----- -0.011 RESID 11 (Q): 2.803 0.155 ----- ----- ----- -0.150 RESID 12 (W): 0.285 ----- ----- ----- ----- 0.575 RESID 13 (E): 1.058 ----- ----- ----- ----- 0.643 RESID 14 (Q): 2.061 0.354 ----- ----- ----- 0.340 RESID 15 (A): 0.693 0.514 ----- ----- ----- 0.013 RESID 16 (Q): 0.580 -0.058 ----- ----- ----- 0.889 RESID 17 (D): 1.471 0.053 ----- ----- ----- 0.627 RESID 18 (Y): 3.810 ----- ----- ----- ----- -0.090 RESID 19 (L): -3.080 -0.122 ----- ----- ----- 0.676 RESID 20 (K): 6.021 0.054 ----- ----- ----- 1.358 RESID 21 (R): 0.054 -0.452 ----- ----- ----- 0.180 RESID 22 (F): -6.335 ----- ----- ----- ----- 0.018 RESID 23 (Y): 0.549 ----- ----- ----- ----- -0.836 RESID 24 (L): 0.329 -0.382 ----- ----- ----- -0.410 RESID 25 (Y): -3.244 -0.311 ----- ----- ----- -0.512 RESID 26 (D): 2.823 -0.174 ----- ----- ----- 0.265 RESID 28 (E): 1.599 0.093 ----- ----- ----- 0.184 RESID 29 (T): 1.031 0.072 ----- ----- ----- -0.335 RESID 30 (K): 0.640 -0.021 ----- ----- ----- 1.000 RESID 32 (A): 3.187 0.196 ----- ----- ----- -0.272 RESID 33 (N): 1.040 0.060 ----- ----- ----- 0.060 RESID 34 (S): -0.267 0.265 ----- ----- ----- 0.207 RESID 35 (L): 3.801 -0.364 ----- ----- ----- -0.199 RESID 36 (E): -0.201 -0.345 ----- ----- ----- 0.313 RESID 37 (A): -1.525 -0.240 ----- ----- ----- 0.234 RESID 38 (K): -0.318 0.199 ----- ----- ----- 0.495 RESID 39 (L): 2.870 -0.205 ----- ----- ----- -0.118 RESID 40 (K): -0.176 0.500 ----- ----- ----- 0.388 RESID 41 (E): 1.583 -0.181 ----- ----- ----- 0.103 RESID 42 (M): 4.114 -0.532 ----- ----- ----- -0.146 RESID 43 (Q): 0.935 -0.308 ----- ----- ----- 0.490 RESID 44 (K): 0.802 -0.265 ----- ----- ----- 0.704 RESID 45 (F): 1.233 -0.260 ----- ----- ----- 0.604 RESID 46 (F): -0.971 0.007 ----- ----- ----- 0.460 RESID 47 (G): 3.458 ----- ----- ----- ----- 0.275 RESID 48 (L): -0.444 ----- ----- ----- ----- 0.653 RESID 49 (P): ----- -0.246 ----- ----- ----- ----- RESID 50 (I): 6.990 ----- ----- ----- ----- 0.719 RESID 51 (T): 0.815 ----- ----- ----- ----- 0.011 RESID 52 (G): -0.046 ----- ----- ----- ----- -0.222 RESID 53 (M): 0.595 -0.921 ----- ----- ----- 0.239 RESID 54 (L): 0.734 -1.031 ----- ----- ----- -0.653 RESID 55 (N): -1.541 -0.066 ----- ----- ----- -2.014 RESID 56 (S): 6.715 0.171 ----- ----- ----- 0.248 RESID 57 (R): -0.101 0.122 ----- ----- ----- -0.688 RESID 58 (V): 1.757 -0.250 ----- ----- ----- -0.539 RESID 59 (I): 1.466 -0.573 ----- ----- ----- -0.188 RESID 60 (E): -1.783 ----- ----- ----- ----- -0.059 RESID 61 (I): 3.131 -0.470 ----- ----- ----- -0.139 RESID 62 (M): 4.582 -0.658 ----- ----- ----- 0.582 RESID 63 (Q): 0.276 0.023 ----- ----- ----- 0.143 RESID 64 (K): 0.733 0.089 ----- ----- ----- 0.188 RESID 66 (R): -9.066 -0.264 ----- ----- ----- 0.305 RESID 67 (C): 0.552 -0.257 ----- ----- ----- -1.202 RESID 68 (G): -0.219 ----- ----- ----- ----- 1.108 RESID 69 (V): 10.158 -0.823 ----- ----- ----- 1.954 RESID 71 (D): -1.445 -0.165 ----- ----- ----- -0.474 RESID 72 (V): -4.250 0.497 ----- ----- ----- -0.976 RESID 73 (A): -3.611 0.200 ----- ----- ----- 2.025 RESID 74 (E): -3.342 -0.203 ----- ----- ----- 0.103 RESID 75 (Y): 0.541 -0.398 ----- ----- ----- 0.467 RESID 76 (S): -1.279 ----- ----- ----- ----- -1.091 RESID 77 (L): 1.478 0.042 ----- ----- ----- -0.704 RESID 78 (F): -4.173 0.290 ----- ----- ----- 0.369 RESID 79 (P): ----- 0.099 ----- ----- ----- ----- RESID 80 (N): -1.378 -0.135 ----- ----- ----- -0.258 RESID 81 (S): ----- -0.129 ----- ----- ----- ----- RESID 83 (K): 1.224 -0.453 ----- ----- ----- 0.085 RESID 84 (W): -0.125 -0.797 ----- ----- ----- -0.518 RESID 85 (T): -7.948 0.263 ----- ----- ----- 1.063 RESID 86 (S): 0.882 0.284 ----- ----- ----- 0.996 RESID 87 (K): -3.305 0.002 ----- ----- ----- -0.430 RESID 88 (V): 7.051 0.188 ----- ----- ----- -0.034 RESID 89 (V): 7.014 -0.494 ----- ----- ----- -0.120 RESID 90 (T): -0.833 0.317 ----- ----- ----- 0.459 RESID 91 (Y): -2.895 -0.124 ----- ----- ----- -0.816 RESID 92 (R): -1.773 -0.240 ----- ----- ----- -0.591 RESID 93 (I): 0.205 -0.059 ----- ----- ----- -0.251 RESID 94 (V): 2.718 -0.228 ----- ----- ----- 1.387 RESID 95 (S): -1.942 -0.163 ----- ----- ----- -0.215 RESID 96 (Y): -3.457 ----- ----- ----- ----- -0.214 RESID 98 (R): 2.159 -0.037 ----- ----- ----- 0.109 RESID 99 (D): 1.434 -0.223 ----- ----- ----- 0.966 RESID 100 (L): -2.549 0.296 ----- ----- ----- -0.174 RESID 102 (H): ----- -0.003 ----- ----- ----- ----- RESID 103 (I): -0.812 0.221 ----- ----- ----- -0.150 RESID 104 (T): 1.750 0.027 ----- ----- ----- -0.561 RESID 105 (V): 1.989 -0.023 ----- ----- ----- 0.296 RESID 106 (D): 0.352 ----- ----- ----- ----- 0.028 RESID 107 (R): 2.058 0.060 ----- ----- ----- 0.553 RESID 108 (L): 1.331 0.257 ----- ----- ----- 0.951 RESID 109 (V): 0.360 -0.094 ----- ----- ----- 0.814 RESID 110 (S): -2.732 0.580 ----- ----- ----- -0.200 RESID 111 (K): 0.783 0.229 ----- ----- ----- 0.165 RESID 112 (A): 2.735 0.473 ----- ----- ----- 0.186 RESID 113 (L): -1.302 0.021 ----- ----- ----- 0.496 RESID 114 (N): 0.679 0.047 ----- ----- ----- 0.357 RESID 115 (M): 1.850 0.011 ----- ----- ----- 0.385 RESID 116 (W): -0.646 0.092 ----- ----- ----- -1.183 RESID 117 (G): -0.737 ----- ----- ----- ----- 1.213 RESID 118 (K): -0.730 -0.132 ----- ----- ----- 0.555 RESID 119 (E): -3.226 0.350 ----- ----- ----- 0.049 RESID 120 (I): -10.164 0.737 ----- ----- ----- -0.774 RESID 121 (P): ----- 0.017 ----- ----- ----- ----- RESID 122 (L): 2.403 -0.322 ----- ----- ----- -0.987 RESID 123 (H): 1.324 -0.199 ----- ----- ----- -0.629 RESID 124 (F): 3.003 0.865 ----- ----- ----- 1.428 RESID 125 (R): 1.575 -0.081 ----- ----- ----- -0.339 RESID 126 (K): 4.976 -0.768 ----- ----- ----- -0.057 RESID 127 (V): -2.291 0.115 ----- ----- ----- 0.084 RESID 128 (V): -3.764 -0.131 ----- ----- ----- 0.043 RESID 129 (W): -0.677 -0.077 ----- ----- ----- -0.214 RESID 130 (G): -2.094 ----- ----- ----- ----- 0.491 RESID 131 (T): 3.172 -0.104 ----- ----- ----- 0.026 RESID 132 (A): -0.799 0.015 ----- ----- ----- -0.446 RESID 133 (D): 0.576 -0.248 ----- ----- ----- -0.380 RESID 134 (I): 2.736 -0.023 ----- ----- ----- 0.627 RESID 135 (M): -0.795 -0.171 ----- ----- ----- -1.270 RESID 136 (I): 0.585 0.860 ----- ----- ----- 0.264 RESID 137 (G): -2.111 ----- ----- ----- ----- 0.364 RESID 138 (F): -1.047 0.171 ----- ----- ----- -0.263 RESID 139 (A): -2.028 0.129 ----- ----- ----- -0.102 RESID 140 (R): -0.299 0.590 ----- ----- ----- 0.077 RESID 141 (G): 1.583 ----- ----- ----- ----- 0.546 RESID 143 (H): 6.318 ----- ----- ----- ----- 1.022 RESID 145 (D): -1.778 0.076 ----- ----- ----- -1.236 RESID 146 (S): ----- -0.225 ----- ----- ----- 0.651 RESID 147 (Y): -1.931 0.198 ----- ----- ----- -1.201 RESID 149 (F): 0.876 ----- ----- ----- ----- -0.735 RESID 150 (D): 0.193 0.469 ----- ----- ----- -0.519 RESID 151 (G): 3.539 ----- ----- ----- ----- 0.475 RESID 152 (P): ----- -0.509 ----- ----- ----- ----- RESID 153 (G): 2.774 ----- ----- ----- ----- 3.211 RESID 154 (N): -3.415 -0.250 ----- ----- ----- 0.924 RESID 155 (T): 3.275 1.486 ----- ----- ----- 0.746 RESID 156 (L): -1.083 0.380 ----- ----- ----- -0.545 RESID 157 (A): -1.583 0.214 ----- ----- ----- 0.172 RESID 158 (H): -2.999 -0.328 ----- ----- ----- 0.053 RESID 159 (A): -2.721 0.032 ----- ----- ----- -2.127 RESID 160 (F): -1.353 -0.220 ----- ----- ----- -0.961 RESID 161 (A): -1.530 0.169 ----- ----- ----- -0.365 RESID 162 (P): ----- -1.524 ----- ----- ----- ----- RESID 163 (G): -3.898 ----- ----- ----- ----- -1.449 RESID 165 (G): ----- ----- ----- ----- ----- 0.750 RESID 166 (L): ----- 0.087 ----- ----- ----- ----- RESID 167 (G): -0.553 ----- ----- ----- ----- 0.533 RESID 168 (G): 13.750 ----- ----- ----- ----- -0.224 RESID 169 (D): 1.743 ----- ----- ----- ----- 0.824 RESID 170 (A): -3.774 -0.048 ----- ----- ----- 0.437 RESID 171 (H): -0.397 1.188 ----- ----- ----- 0.123 RESID 172 (F): -3.835 ----- ----- ----- ----- -0.341 RESID 173 (D): 2.348 -1.102 ----- ----- ----- -0.650 RESID 174 (E): 6.980 ----- ----- ----- ----- 1.133 RESID 175 (D): -2.644 0.277 ----- ----- ----- 0.742 RESID 176 (E): -2.611 ----- ----- ----- ----- -1.028 RESID 177 (R): 0.987 -0.046 ----- ----- ----- -0.823 RESID 178 (W): 3.014 -0.520 ----- ----- ----- 0.086 RESID 179 (T): 0.087 0.310 ----- ----- ----- 0.556 RESID 180 (D): -1.011 -0.434 ----- ----- ----- -0.023 RESID 181 (G): 2.139 ----- ----- ----- ----- 0.553 RESID 182 (S): -0.621 0.195 ----- ----- ----- 0.284 RESID 183 (S): 2.469 ----- ----- ----- ----- -0.294 RESID 184 (L): 0.121 0.109 ----- ----- ----- 0.758 RESID 185 (G): 3.617 ----- ----- ----- ----- 0.627 RESID 186 (I): 2.756 0.031 ----- ----- ----- 0.346 RESID 187 (N): 2.499 -0.507 ----- ----- ----- 0.815 RESID 188 (F): 2.259 0.011 ----- ----- ----- 1.111 RESID 189 (L): -1.907 0.129 ----- ----- ----- 0.288 RESID 191 (A): -0.671 -0.105 ----- ----- ----- 0.314 RESID 192 (A): 0.270 -0.001 ----- ----- ----- 1.126 RESID 193 (T): 4.702 -0.026 ----- ----- ----- 0.490 RESID 194 (H): -2.729 -0.141 ----- ----- ----- -0.388 RESID 195 (A): 0.718 -0.236 ----- ----- ----- 0.784 RESID 196 (L): -2.666 -0.163 ----- ----- ----- 0.421 RESID 197 (G): 0.475 ----- ----- ----- ----- -0.296 RESID 198 (H): 3.394 0.178 ----- ----- ----- -0.026 RESID 199 (S): 3.056 0.044 ----- ----- ----- -0.317 RESID 200 (L): -5.299 ----- ----- ----- ----- -0.235 RESID 201 (G): 4.502 ----- ----- ----- ----- 0.864 RESID 202 (M): 0.064 0.238 ----- ----- ----- 0.911 RESID 203 (G): 3.257 ----- ----- ----- ----- -0.147 RESID 204 (H): -1.306 0.451 ----- ----- ----- 0.231 RESID 205 (S): 2.268 -0.075 ----- ----- ----- -1.025 RESID 206 (S): -0.072 -0.638 ----- ----- ----- -0.421 RESID 207 (D): 4.617 ----- ----- ----- ----- 1.230 RESID 209 (N): 0.230 -0.115 ----- ----- ----- 0.641 RESID 210 (A): 1.304 -0.283 ----- ----- ----- 0.715 RESID 211 (V): 6.518 0.506 ----- ----- ----- 3.005 RESID 212 (M): -1.482 ----- ----- ----- ----- -0.422 RESID 213 (Y): 6.919 ----- ----- ----- ----- 0.426 RESID 215 (T): -6.327 -0.035 ----- ----- ----- -1.105 RESID 216 (Y): 0.934 ----- ----- ----- ----- -0.409 RESID 217 (G): 2.792 ----- ----- ----- ----- -0.258 RESID 218 (N): -0.118 0.322 ----- ----- ----- -0.541 RESID 219 (G): 0.605 ----- ----- ----- ----- 0.493 RESID 220 (D): -0.871 ----- ----- ----- ----- -0.041 RESID 222 (Q): -8.234 ----- ----- ----- ----- -0.410 RESID 223 (N): 2.628 ----- ----- ----- ----- -0.219 RESID 225 (K): -2.728 -0.177 ----- ----- ----- -0.029 RESID 226 (L): -1.797 -0.409 ----- ----- ----- -0.297 RESID 227 (S): 1.853 0.053 ----- ----- ----- 0.676 RESID 228 (Q): ----- 0.557 ----- ----- ----- ----- RESID 229 (D): ----- -0.253 ----- ----- ----- 0.128 RESID 230 (D): -1.895 -0.130 ----- ----- ----- -0.446 RESID 231 (I): 2.663 -0.204 ----- ----- ----- 0.520 RESID 232 (K): -0.115 0.023 ----- ----- ----- 1.045 RESID 233 (G): 0.555 ----- ----- ----- ----- 0.032 RESID 234 (I): 2.533 ----- ----- ----- ----- 1.446 RESID 235 (Q): 3.540 0.952 ----- ----- ----- -0.076 RESID 236 (K): 6.202 ----- ----- ----- ----- 0.495 RESID 237 (L): -1.370 -0.128 ----- ----- ----- -0.601 RESID 238 (Y): -1.519 -0.299 ----- ----- ----- 0.554 RESID 239 (G): 2.058 ----- ----- ----- ----- 1.172 RESID 240 (K): -5.415 0.275 ----- ----- ----- -0.400 RESID 241 (R): 1.183 ----- ----- ----- ----- -0.941 RESID 242 (S): 21.171 ----- ----- ----- ----- 0.612 DATA CS_STAT_INFO N RMS: 3.456 ppm Count: 212 Average Difference: -0.503 +/- 3.427 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 205 Average Difference: 0.024 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.730 ppm Count: 215 Average Difference: -0.126 +/- 0.720 ppm