For BMRB entry 19608: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 55.800 55.800 63.185 -7.385 RESID 2 (P): CB 33.900 33.900 32.426 1.474 RESID 3 (E): CA 56.800 56.800 57.203 -0.403 RESID 3 (E): CB 28.900 28.900 30.067 -1.167 RESID 4 (S): CA 63.600 63.600 57.702 5.898 RESID 4 (S): CB 62.300 62.300 63.941 -1.641 RESID 5 (W): CA 59.000 59.000 57.885 1.115 RESID 5 (W): CB 30.100 30.100 29.891 0.209 RESID 6 (V): CA 69.400 69.400 67.091 2.309 RESID 6 (V): CB 29.400 29.400 29.361 0.039 RESID 7 (P): CA 66.500 66.500 66.331 0.169 RESID 7 (P): CB 31.100 31.100 30.409 0.691 RESID 8 (A): CA 55.600 55.600 55.152 0.448 RESID 8 (A): CB 18.400 18.400 18.426 -0.026 RESID 9 (V): CA 66.800 66.800 66.500 0.300 RESID 9 (V): CB 32.400 32.400 31.873 0.527 RESID 10 (G): CA 48.300 48.300 47.362 0.938 RESID 11 (L): CA 58.600 58.600 57.986 0.614 RESID 11 (L): CB 40.400 40.400 41.587 -1.187 RESID 12 (T): CA 68.500 68.500 64.226 4.274 RESID 12 (T): CB 68.600 68.600 69.328 -0.728 RESID 13 (L): CA 56.800 56.800 56.595 0.205 RESID 13 (L): CB 44.000 44.000 42.232 1.768 RESID 14 (V): CA 69.100 69.100 68.123 0.977 RESID 14 (V): CB 31.100 31.100 28.887 2.213 RESID 15 (P): CA 67.500 67.500 64.909 2.591 RESID 15 (P): CB 32.300 32.300 30.119 2.181 RESID 16 (S): CA 62.900 62.900 61.230 1.670 RESID 16 (S): CB 63.500 63.500 63.177 0.323 RESID 17 (L): CA 58.800 58.800 57.619 1.181 RESID 17 (L): CB 41.400 41.400 42.028 -0.628 RESID 18 (G): CA 45.200 45.200 46.828 -1.628 RESID 19 (G): CA 47.500 47.500 46.102 1.398 RESID 20 (F): CA 62.200 62.200 61.701 0.499 RESID 20 (F): CB 39.000 39.000 39.727 -0.727 RESID 21 (M): CA 59.200 59.200 57.080 2.120 RESID 21 (M): CB 32.900 32.900 32.163 0.737 RESID 22 (G): CA 48.200 48.200 46.104 2.096 RESID 23 (A): CA 55.100 55.100 54.130 0.969 RESID 23 (A): CB 18.700 18.700 18.432 0.268 RESID 24 (Y): CA 62.200 62.200 60.878 1.322 RESID 24 (Y): CB 39.000 39.000 37.981 1.019 RESID 25 (F): CA 60.600 60.600 61.226 -0.626 RESID 25 (F): CB 40.100 40.100 39.284 0.816 RESID 26 (V): CA 63.700 63.700 64.641 -0.942 RESID 26 (V): CB 32.300 32.300 31.628 0.671 RESID 27 (R): CA 57.300 57.300 59.124 -1.824 RESID 27 (R): CB 31.200 31.200 29.770 1.430 RESID 28 (G): CA 46.900 46.900 45.232 1.668 RESID 29 (E): CA 59.500 59.500 58.654 0.847 RESID 29 (E): CB 30.200 30.200 28.511 1.689 RESID 30 (G): CA 48.700 48.700 46.834 1.866 RESID 31 (L): CA 58.400 58.400 57.218 1.182 RESID 31 (L): CB 42.200 42.200 41.615 0.585 RESID 32 (R): CA 60.200 60.200 59.100 1.100 RESID 32 (R): CB 30.600 30.600 30.419 0.181 RESID 33 (W): CA 61.000 61.000 59.863 1.137 RESID 33 (W): CB 27.900 27.900 29.420 -1.520 RESID 34 (Y): CA 61.000 61.000 61.245 -0.245 RESID 34 (Y): CB 40.300 40.300 38.180 2.120 RESID 35 (A): CA 55.300 55.300 53.805 1.495 RESID 35 (A): CB 18.600 18.600 18.485 0.115 RESID 36 (G): CA 45.500 45.500 45.398 0.102 RESID 37 (L): CA 54.500 54.500 52.533 1.967 RESID 37 (L): CB 41.700 41.700 42.687 -0.987 RESID 38 (Q): CA 57.100 57.100 56.328 0.772 RESID 38 (Q): CB 28.700 28.700 28.970 -0.270 RESID 39 (K): CA 53.700 53.700 53.171 0.529 RESID 39 (K): CB 32.800 32.800 35.047 -2.247 RESID 40 (P): CA 62.300 62.300 63.040 -0.740 RESID 40 (P): CB 31.600 31.600 31.371 0.229 RESID 41 (S): CA 61.200 61.200 59.946 1.254 RESID 41 (S): CB 63.700 63.700 62.179 1.521 RESID 42 (W): CA 53.600 53.600 55.879 -2.279 RESID 42 (W): CB 27.800 27.800 28.944 -1.144 RESID 43 (H): CA 56.200 56.200 56.414 -0.214 RESID 43 (H): CB 29.600 29.600 28.814 0.786 RESID 44 (P): CA 61.900 61.900 62.824 -0.924 RESID 44 (P): CB 31.300 31.300 31.363 -0.063 RESID 45 (P): CA 62.700 62.700 62.984 -0.284 RESID 45 (P): CB 33.300 33.300 32.529 0.771 RESID 46 (R): CA 60.700 60.700 59.058 1.642 RESID 46 (R): CB 30.500 30.500 29.262 1.238 RESID 47 (W): CA 58.900 58.900 59.652 -0.752 RESID 47 (W): CB 28.500 28.500 28.491 0.008 RESID 48 (T): CA 63.800 63.800 64.368 -0.569 RESID 48 (T): CB 70.000 70.000 68.557 1.443 RESID 49 (L): CA 59.200 59.200 55.575 3.625 RESID 49 (L): CB 42.100 42.100 42.165 -0.065 RESID 50 (A): CA 57.100 57.100 56.381 0.719 RESID 50 (A): CB 16.000 16.000 16.278 -0.278 RESID 51 (P): CA 59.300 59.300 64.600 -5.300 RESID 51 (P): CB 31.100 31.100 30.063 1.037 RESID 52 (I): CA 66.900 66.900 64.440 2.460 RESID 52 (I): CB 37.800 37.800 36.040 1.760 RESID 53 (W): CA 62.200 62.200 58.385 3.815 RESID 53 (W): CB 30.500 30.500 29.045 1.455 RESID 54 (G): CA 48.200 48.200 47.127 1.073 RESID 55 (T): CA 68.700 68.700 67.622 1.078 RESID 55 (T): CB 67.800 67.800 68.812 -1.012 RESID 56 (L): CA 58.700 58.700 57.779 0.921 RESID 56 (L): CB 42.000 42.000 41.292 0.708 RESID 57 (Y): CA 60.100 60.100 61.663 -1.563 RESID 57 (Y): CB 38.600 38.600 38.021 0.579 RESID 58 (S): CA 62.800 62.800 62.590 0.210 RESID 58 (S): CB 63.200 63.200 62.490 0.710 RESID 59 (A): CA 56.200 56.200 54.890 1.310 RESID 59 (A): CB 18.500 18.500 18.123 0.376 RESID 60 (M): CA 59.400 59.400 59.379 0.021 RESID 60 (M): CB 32.300 32.300 32.617 -0.317 RESID 61 (G): CA 48.400 48.400 47.583 0.817 RESID 62 (Y): CA 62.500 62.500 60.281 2.219 RESID 62 (Y): CB 38.500 38.500 37.971 0.529 RESID 63 (G): CA 48.900 48.900 47.224 1.676 RESID 64 (S): CA 62.400 62.400 61.103 1.297 RESID 64 (S): CB 62.400 62.400 62.954 -0.554 RESID 65 (Y): CA 60.700 60.700 60.378 0.322 RESID 65 (Y): CB 37.000 37.000 37.957 -0.957 RESID 66 (I): CA 65.600 65.600 65.054 0.546 RESID 66 (I): CB 37.000 37.000 37.709 -0.709 RESID 67 (V): CA 67.900 67.900 66.561 1.339 RESID 67 (V): CB 31.500 31.500 30.263 1.237 RESID 68 (W): CA 62.300 62.300 57.711 4.589 RESID 68 (W): CB 29.300 29.300 28.775 0.525 RESID 69 (K): CA 59.400 59.400 58.562 0.838 RESID 69 (K): CB 32.200 32.200 31.334 0.866 RESID 70 (E): CA 58.800 58.800 58.406 0.394 RESID 70 (E): CB 29.600 29.600 29.414 0.186 RESID 71 (L): CA 55.300 55.300 55.294 0.006 RESID 71 (L): CB 42.200 42.200 42.041 0.159 RESID 72 (G): CA 45.600 45.600 44.709 0.891 RESID 73 (G): CA 42.900 42.900 44.978 -2.078 RESID 74 (F): CA 57.400 57.400 58.696 -1.296 RESID 74 (F): CB 37.600 37.600 39.572 -1.972 RESID 75 (T): CA 60.300 60.300 59.150 1.151 RESID 75 (T): CB 72.200 72.200 70.350 1.850 RESID 76 (E): CA 60.800 60.800 59.032 1.768 RESID 76 (E): CB 29.600 29.600 29.154 0.446 RESID 77 (D): CA 56.800 56.800 55.730 1.070 RESID 77 (D): CB 41.400 41.400 40.787 0.613 RESID 78 (A): CA 52.800 52.800 54.048 -1.248 RESID 78 (A): CB 20.600 20.600 19.186 1.414 RESID 79 (M): CA 60.700 60.700 59.036 1.664 RESID 79 (M): CB 33.300 33.300 32.547 0.753 RESID 80 (V): CA 68.800 68.800 68.723 0.077 RESID 80 (V): CB 29.400 29.400 29.601 -0.201 RESID 81 (P): CA 67.400 67.400 66.282 1.118 RESID 81 (P): CB 32.200 32.200 31.868 0.332 RESID 82 (L): CA 56.800 56.800 58.433 -1.633 RESID 82 (L): CB 41.500 41.500 41.626 -0.126 RESID 83 (G): CA 48.200 48.200 46.947 1.253 RESID 84 (L): CA 59.000 59.000 57.409 1.591 RESID 84 (L): CB 42.100 42.100 41.963 0.137 RESID 85 (Y): CA 61.600 61.600 60.985 0.615 RESID 85 (Y): CB 39.600 39.600 38.167 1.433 RESID 86 (T): CA 68.000 68.000 66.284 1.716 RESID 86 (T): CB 67.800 67.800 68.451 -0.651 RESID 87 (G): CA 47.900 47.900 46.628 1.272 RESID 88 (Q): CA 58.700 58.700 58.741 -0.041 RESID 88 (Q): CB 29.100 29.100 28.517 0.583 RESID 89 (L): CA 57.800 57.800 57.542 0.258 RESID 89 (L): CB 41.900 41.900 41.239 0.661 RESID 90 (A): CA 55.600 55.600 55.203 0.397 RESID 90 (A): CB 17.900 17.900 18.239 -0.339 RESID 91 (L): CA 58.000 58.000 57.790 0.210 RESID 91 (L): CB 42.200 42.200 41.690 0.511 RESID 92 (N): CA 59.000 59.000 54.963 4.037 RESID 92 (N): CB 39.300 39.300 39.151 0.149 RESID 93 (W): CA 57.400 57.400 56.654 0.746 RESID 93 (W): CB 29.700 29.700 29.564 0.137 RESID 94 (A): CA 53.600 53.600 52.755 0.845 RESID 94 (A): CB 18.800 18.800 17.233 1.567 RESID 95 (W): CA 65.900 65.900 56.403 9.497 RESID 95 (W): CB 28.700 28.700 27.926 0.774 RESID 97 (P): CA 67.500 67.500 63.477 4.023 RESID 97 (P): CB 32.100 32.100 30.954 1.145 RESID 98 (I): CA 66.600 66.600 61.126 5.474 RESID 98 (I): CB 39.500 39.500 37.094 2.406 RESID 99 (F): CA 62.300 62.300 60.705 1.595 RESID 99 (F): CB 39.700 39.700 37.794 1.906 RESID 100 (F): CA 61.200 61.200 58.216 2.984 RESID 100 (F): CB 39.400 39.400 38.087 1.313 RESID 101 (G): CA 47.600 47.600 45.025 2.575 RESID 102 (A): CA 52.000 52.000 53.429 -1.429 RESID 102 (A): CB 18.600 18.600 17.789 0.811 RESID 103 (R): CA 55.600 55.600 56.499 -0.899 RESID 103 (R): CB 31.000 31.000 30.079 0.921 RESID 104 (Q): CA 53.300 53.300 53.912 -0.612 RESID 104 (Q): CB 29.200 29.200 30.866 -1.666 RESID 105 (M): CA 60.600 60.600 56.887 3.713 RESID 105 (M): CB 36.100 36.100 31.429 4.671 RESID 106 (G): CA 46.500 46.500 46.068 0.432 RESID 107 (W): CA 59.800 59.800 57.414 2.386 RESID 107 (W): CB 30.200 30.200 27.491 2.709 RESID 108 (A): CA 55.700 55.700 53.873 1.827 RESID 108 (A): CB 19.300 19.300 17.957 1.343 RESID 109 (L): CA 58.700 58.700 57.692 1.008 RESID 109 (L): CB 41.900 41.900 41.376 0.524 RESID 110 (A): CA 56.000 56.000 55.501 0.499 RESID 110 (A): CB 18.700 18.700 17.222 1.478 RESID 111 (D): CA 58.400 58.400 56.073 2.327 RESID 111 (D): CB 38.400 38.400 39.602 -1.202 RESID 112 (L): CA 58.600 58.600 57.768 0.832 RESID 112 (L): CB 41.700 41.700 41.733 -0.033 RESID 113 (L): CA 58.900 58.900 58.397 0.503 RESID 113 (L): CB 42.100 42.100 41.829 0.271 RESID 114 (L): CA 58.800 58.800 58.237 0.563 RESID 114 (L): CB 42.100 42.100 40.825 1.275 RESID 115 (V): CA 68.000 68.000 66.855 1.145 RESID 115 (V): CB 32.200 32.200 31.124 1.076 RESID 116 (S): CA 63.900 63.900 61.431 2.469 RESID 116 (S): CB 63.000 63.000 63.124 -0.124 RESID 117 (G): CA 48.000 48.000 47.189 0.811 RESID 118 (V): CA 67.200 67.200 64.723 2.477 RESID 118 (V): CB 31.700 31.700 31.643 0.057 RESID 119 (A): CA 56.600 56.600 55.612 0.988 RESID 119 (A): CB 18.500 18.500 18.565 -0.065 RESID 120 (T): CA 69.400 69.400 65.829 3.571 RESID 120 (T): CB 67.600 67.600 68.363 -0.763 RESID 121 (A): CA 56.200 56.200 55.208 0.992 RESID 121 (A): CB 18.200 18.200 18.115 0.085 RESID 122 (T): CA 68.200 68.200 65.194 3.006 RESID 122 (T): CB 68.400 68.400 67.592 0.808 RESID 123 (T): CA 68.700 68.700 65.819 2.881 RESID 123 (T): CB 68.800 68.800 68.686 0.114 RESID 124 (L): CA 59.000 59.000 56.385 2.615 RESID 124 (L): CB 42.100 42.100 41.468 0.631 RESID 125 (A): CA 55.500 55.500 53.751 1.749 RESID 125 (A): CB 18.800 18.800 19.183 -0.383 RESID 126 (W): CA 60.600 60.600 58.322 2.279 RESID 126 (W): CB 29.200 29.200 29.267 -0.066 RESID 127 (H): CA 61.900 61.900 58.184 3.716 RESID 127 (H): CB 30.700 30.700 29.501 1.199 RESID 128 (R): CA 58.500 58.500 58.421 0.079 RESID 128 (R): CB 30.800 30.800 29.853 0.947 RESID 129 (V): CA 63.900 63.900 63.790 0.110 RESID 129 (V): CB 34.200 34.200 33.027 1.173 RESID 130 (S): CA 55.500 55.500 54.793 0.707 RESID 130 (S): CB 63.400 63.400 63.544 -0.144 RESID 131 (P): CA 63.800 63.800 64.687 -0.887 RESID 131 (P): CB 32.300 32.300 30.491 1.809 RESID 132 (P): CA 67.400 67.400 65.400 2.000 RESID 132 (P): CB 32.400 32.400 31.043 1.357 RESID 133 (A): CA 55.400 55.400 55.009 0.391 RESID 133 (A): CB 19.200 19.200 18.035 1.165 RESID 134 (A): CA 55.800 55.800 54.150 1.650 RESID 134 (A): CB 18.600 18.600 17.775 0.825 RESID 135 (R): CA 58.600 58.600 57.536 1.064 RESID 135 (R): CB 30.500 30.500 30.142 0.358 RESID 136 (L): CA 57.600 57.600 56.723 0.877 RESID 136 (L): CB 41.200 41.200 42.277 -1.077 RESID 137 (L): CA 55.000 55.000 56.207 -1.207 RESID 137 (L): CB 42.200 42.200 42.718 -0.518 RESID 138 (Y): CA 60.500 60.500 62.390 -1.890 RESID 138 (Y): CB 42.700 42.700 35.252 7.448 RESID 139 (P): CA 65.900 65.900 64.294 1.606 RESID 139 (P): CB 31.000 31.000 30.112 0.888 RESID 140 (Y): CA 58.800 58.800 57.070 1.730 RESID 140 (Y): CB 38.200 38.200 37.404 0.796 RESID 141 (L): CA 58.500 58.500 57.512 0.988 RESID 141 (L): CB 41.600 41.600 40.821 0.779 RESID 142 (A): CA 55.600 55.600 54.982 0.618 RESID 142 (A): CB 18.400 18.400 18.019 0.381 RESID 143 (W): CA 60.300 60.300 59.503 0.797 RESID 143 (W): CB 30.300 30.300 29.480 0.820 RESID 144 (L): CA 58.100 58.100 57.320 0.780 RESID 144 (L): CB 41.500 41.500 40.890 0.610 RESID 145 (A): CA 56.200 56.200 54.612 1.588 RESID 145 (A): CB 17.700 17.700 17.954 -0.254 RESID 146 (F): CA 61.100 61.100 61.247 -0.147 RESID 146 (F): CB 39.400 39.400 38.997 0.403 RESID 147 (A): CA 55.100 55.100 55.130 -0.030 RESID 147 (A): CB 17.800 17.800 17.654 0.146 RESID 148 (T): CA 68.400 68.400 67.327 1.073 RESID 148 (T): CB 68.100 68.100 68.387 -0.287 RESID 149 (V): CA 68.000 68.000 65.967 2.033 RESID 149 (V): CB 31.700 31.700 31.462 0.238 RESID 150 (L): CA 59.400 59.400 58.762 0.638 RESID 150 (L): CB 42.100 42.100 41.694 0.406 RESID 151 (N): CA 56.500 56.500 56.476 0.024 RESID 151 (N): CB 40.700 40.700 37.554 3.146 RESID 152 (Y): CA 63.500 63.500 62.231 1.269 RESID 152 (Y): CB 37.900 37.900 38.328 -0.428 RESID 153 (Y): CA 64.000 64.000 62.247 1.753 RESID 153 (Y): CB 39.000 39.000 38.536 0.464 RESID 154 (V): CA 67.300 67.300 67.515 -0.215 RESID 154 (V): CB 32.700 32.700 31.549 1.151 RESID 155 (W): CA 61.300 61.300 60.697 0.604 RESID 155 (W): CB 28.300 28.300 28.124 0.176 RESID 156 (R): CA 59.400 59.400 57.959 1.442 RESID 156 (R): CB 30.500 30.500 29.291 1.210 RESID 157 (D): CA 56.400 56.400 56.330 0.070 RESID 157 (D): CB 41.500 41.500 41.086 0.415 RESID 158 (N): CA 53.900 53.900 54.124 -0.224 RESID 158 (N): CB 41.700 41.700 39.359 2.341 RESID 159 (S): CA 60.000 60.000 57.529 2.471 RESID 159 (S): CB 64.300 64.300 64.496 -0.196 RESID 160 (G): CA 45.700 45.700 45.039 0.660 RESID 161 (R): CA 56.600 56.600 56.612 -0.013 RESID 161 (R): CB 31.100 31.100 29.395 1.704 RESID 162 (R): CA 56.600 56.600 55.943 0.657 RESID 162 (R): CB 31.000 31.000 31.149 -0.149 RESID 163 (G): CA 45.800 45.800 44.578 1.222 RESID 164 (G): CA 45.700 45.700 44.783 0.916 RESID 165 (S): CA 58.800 58.800 57.588 1.212 RESID 165 (S): CB 64.400 64.400 64.463 -0.063 RESID 166 (R): CA 56.600 56.600 56.090 0.510 RESID 166 (R): CB 31.100 31.100 29.925 1.175 RESID 167 (L): CA 55.700 55.700 56.087 -0.387 RESID 167 (L): CB 42.800 42.800 41.948 0.852 RESID 168 (A): CA 52.600 52.600 52.593 0.007 RESID 168 (A): CB 19.700 19.700 17.809 1.891 N HA C CA CB H RESID 3 (E): ----- ----- ----- -0.403 -1.167 ----- RESID 4 (S): ----- ----- ----- 5.898 -1.641 ----- RESID 5 (W): ----- ----- ----- 1.115 0.209 ----- RESID 6 (V): ----- ----- ----- 2.309 0.039 ----- RESID 7 (P): ----- ----- ----- 0.169 0.691 ----- RESID 8 (A): ----- ----- ----- 0.448 -0.026 ----- RESID 9 (V): ----- ----- ----- 0.300 0.527 ----- RESID 10 (G): ----- ----- ----- 0.938 ----- ----- RESID 11 (L): ----- ----- ----- 0.614 -1.187 ----- RESID 12 (T): ----- ----- ----- 4.274 -0.728 ----- RESID 13 (L): ----- ----- ----- 0.205 1.768 ----- RESID 14 (V): ----- ----- ----- 0.977 2.213 ----- RESID 15 (P): ----- ----- ----- 2.591 2.181 ----- RESID 16 (S): ----- ----- ----- 1.670 0.323 ----- RESID 17 (L): ----- ----- ----- 1.181 -0.628 ----- RESID 18 (G): ----- ----- ----- -1.628 ----- ----- RESID 19 (G): ----- ----- ----- 1.398 ----- ----- RESID 20 (F): ----- ----- ----- 0.499 -0.727 ----- RESID 21 (M): ----- ----- ----- 2.120 0.737 ----- RESID 22 (G): ----- ----- ----- 2.096 ----- ----- RESID 23 (A): ----- ----- ----- 0.969 0.268 ----- RESID 24 (Y): ----- ----- ----- 1.322 1.019 ----- RESID 25 (F): ----- ----- ----- -0.626 0.816 ----- RESID 26 (V): ----- ----- ----- -0.942 0.671 ----- RESID 27 (R): ----- ----- ----- -1.824 1.430 ----- RESID 28 (G): ----- ----- ----- 1.668 ----- ----- RESID 29 (E): ----- ----- ----- 0.847 1.689 ----- RESID 30 (G): ----- ----- ----- 1.866 ----- ----- RESID 31 (L): ----- ----- ----- 1.182 0.585 ----- RESID 32 (R): ----- ----- ----- 1.100 0.181 ----- RESID 33 (W): ----- ----- ----- 1.137 -1.520 ----- RESID 34 (Y): ----- ----- ----- -0.245 2.120 ----- RESID 35 (A): ----- ----- ----- 1.495 0.115 ----- RESID 36 (G): ----- ----- ----- 0.102 ----- ----- RESID 37 (L): ----- ----- ----- 1.967 -0.987 ----- RESID 38 (Q): ----- ----- ----- 0.772 -0.270 ----- RESID 39 (K): ----- ----- ----- 0.529 -2.247 ----- RESID 40 (P): ----- ----- ----- -0.740 0.229 ----- RESID 41 (S): ----- ----- ----- 1.254 1.521 ----- RESID 42 (W): ----- ----- ----- -2.279 -1.144 ----- RESID 43 (H): ----- ----- ----- -0.214 0.786 ----- RESID 44 (P): ----- ----- ----- -0.924 -0.063 ----- RESID 45 (P): ----- ----- ----- -0.284 0.771 ----- RESID 46 (R): ----- ----- ----- 1.642 1.238 ----- RESID 47 (W): ----- ----- ----- -0.752 0.008 ----- RESID 48 (T): ----- ----- ----- -0.569 1.443 ----- RESID 49 (L): ----- ----- ----- 3.625 -0.065 ----- RESID 50 (A): ----- ----- ----- 0.719 -0.278 ----- RESID 51 (P): ----- ----- ----- -5.300 1.037 ----- RESID 52 (I): ----- ----- ----- 2.460 1.760 ----- RESID 53 (W): ----- ----- ----- 3.815 1.455 ----- RESID 54 (G): ----- ----- ----- 1.073 ----- ----- RESID 55 (T): ----- ----- ----- 1.078 -1.012 ----- RESID 56 (L): ----- ----- ----- 0.921 0.708 ----- RESID 57 (Y): ----- ----- ----- -1.563 0.579 ----- RESID 58 (S): ----- ----- ----- 0.210 0.710 ----- RESID 59 (A): ----- ----- ----- 1.310 0.376 ----- RESID 60 (M): ----- ----- ----- 0.021 -0.317 ----- RESID 61 (G): ----- ----- ----- 0.817 ----- ----- RESID 62 (Y): ----- ----- ----- 2.219 0.529 ----- RESID 63 (G): ----- ----- ----- 1.676 ----- ----- RESID 64 (S): ----- ----- ----- 1.297 -0.554 ----- RESID 65 (Y): ----- ----- ----- 0.322 -0.957 ----- RESID 66 (I): ----- ----- ----- 0.546 -0.709 ----- RESID 67 (V): ----- ----- ----- 1.339 1.237 ----- RESID 68 (W): ----- ----- ----- 4.589 0.525 ----- RESID 69 (K): ----- ----- ----- 0.838 0.866 ----- RESID 70 (E): ----- ----- ----- 0.394 0.186 ----- RESID 71 (L): ----- ----- ----- 0.006 0.159 ----- RESID 72 (G): ----- ----- ----- 0.891 ----- ----- RESID 73 (G): ----- ----- ----- -2.078 ----- ----- RESID 74 (F): ----- ----- ----- -1.296 -1.972 ----- RESID 75 (T): ----- ----- ----- 1.151 1.850 ----- RESID 76 (E): ----- ----- ----- 1.768 0.446 ----- RESID 77 (D): ----- ----- ----- 1.070 0.613 ----- RESID 78 (A): ----- ----- ----- -1.248 1.414 ----- RESID 79 (M): ----- ----- ----- 1.664 0.753 ----- RESID 80 (V): ----- ----- ----- 0.077 -0.201 ----- RESID 81 (P): ----- ----- ----- 1.118 0.332 ----- RESID 82 (L): ----- ----- ----- -1.633 -0.126 ----- RESID 83 (G): ----- ----- ----- 1.253 ----- ----- RESID 84 (L): ----- ----- ----- 1.591 0.137 ----- RESID 85 (Y): ----- ----- ----- 0.615 1.433 ----- RESID 86 (T): ----- ----- ----- 1.716 -0.651 ----- RESID 87 (G): ----- ----- ----- 1.272 ----- ----- RESID 88 (Q): ----- ----- ----- -0.041 0.583 ----- RESID 89 (L): ----- ----- ----- 0.258 0.661 ----- RESID 90 (A): ----- ----- ----- 0.397 -0.339 ----- RESID 91 (L): ----- ----- ----- 0.210 0.511 ----- RESID 92 (N): ----- ----- ----- 4.037 0.149 ----- RESID 93 (W): ----- ----- ----- 0.746 0.137 ----- RESID 94 (A): ----- ----- ----- 0.845 1.567 ----- RESID 95 (W): ----- ----- ----- 9.497 0.774 ----- RESID 97 (P): ----- ----- ----- 4.023 1.145 ----- RESID 98 (I): ----- ----- ----- 5.474 2.406 ----- RESID 99 (F): ----- ----- ----- 1.595 1.906 ----- RESID 100 (F): ----- ----- ----- 2.984 1.313 ----- RESID 101 (G): ----- ----- ----- 2.575 ----- ----- RESID 102 (A): ----- ----- ----- -1.429 0.811 ----- RESID 103 (R): ----- ----- ----- -0.899 0.921 ----- RESID 104 (Q): ----- ----- ----- -0.612 -1.666 ----- RESID 105 (M): ----- ----- ----- 3.713 4.671 ----- RESID 106 (G): ----- ----- ----- 0.432 ----- ----- RESID 107 (W): ----- ----- ----- 2.386 2.709 ----- RESID 108 (A): ----- ----- ----- 1.827 1.343 ----- RESID 109 (L): ----- ----- ----- 1.008 0.524 ----- RESID 110 (A): ----- ----- ----- 0.499 1.478 ----- RESID 111 (D): ----- ----- ----- 2.327 -1.202 ----- RESID 112 (L): ----- ----- ----- 0.832 -0.033 ----- RESID 113 (L): ----- ----- ----- 0.503 0.271 ----- RESID 114 (L): ----- ----- ----- 0.563 1.275 ----- RESID 115 (V): ----- ----- ----- 1.145 1.076 ----- RESID 116 (S): ----- ----- ----- 2.469 -0.124 ----- RESID 117 (G): ----- ----- ----- 0.811 ----- ----- RESID 118 (V): ----- ----- ----- 2.477 0.057 ----- RESID 119 (A): ----- ----- ----- 0.988 -0.065 ----- RESID 120 (T): ----- ----- ----- 3.571 -0.763 ----- RESID 121 (A): ----- ----- ----- 0.992 0.085 ----- RESID 122 (T): ----- ----- ----- 3.006 0.808 ----- RESID 123 (T): ----- ----- ----- 2.881 0.114 ----- RESID 124 (L): ----- ----- ----- 2.615 0.631 ----- RESID 125 (A): ----- ----- ----- 1.749 -0.383 ----- RESID 126 (W): ----- ----- ----- 2.279 -0.066 ----- RESID 127 (H): ----- ----- ----- 3.716 1.199 ----- RESID 128 (R): ----- ----- ----- 0.079 0.947 ----- RESID 129 (V): ----- ----- ----- 0.110 1.173 ----- RESID 130 (S): ----- ----- ----- 0.707 -0.144 ----- RESID 131 (P): ----- ----- ----- -0.887 1.809 ----- RESID 132 (P): ----- ----- ----- 2.000 1.357 ----- RESID 133 (A): ----- ----- ----- 0.391 1.165 ----- RESID 134 (A): ----- ----- ----- 1.650 0.825 ----- RESID 135 (R): ----- ----- ----- 1.064 0.358 ----- RESID 136 (L): ----- ----- ----- 0.877 -1.077 ----- RESID 137 (L): ----- ----- ----- -1.207 -0.518 ----- RESID 138 (Y): ----- ----- ----- -1.890 7.448 ----- RESID 139 (P): ----- ----- ----- 1.606 0.888 ----- RESID 140 (Y): ----- ----- ----- 1.730 0.796 ----- RESID 141 (L): ----- ----- ----- 0.988 0.779 ----- RESID 142 (A): ----- ----- ----- 0.618 0.381 ----- RESID 143 (W): ----- ----- ----- 0.797 0.820 ----- RESID 144 (L): ----- ----- ----- 0.780 0.610 ----- RESID 145 (A): ----- ----- ----- 1.588 -0.254 ----- RESID 146 (F): ----- ----- ----- -0.147 0.403 ----- RESID 147 (A): ----- ----- ----- -0.030 0.146 ----- RESID 148 (T): ----- ----- ----- 1.073 -0.287 ----- RESID 149 (V): ----- ----- ----- 2.033 0.238 ----- RESID 150 (L): ----- ----- ----- 0.638 0.406 ----- RESID 151 (N): ----- ----- ----- 0.024 3.146 ----- RESID 152 (Y): ----- ----- ----- 1.269 -0.428 ----- RESID 153 (Y): ----- ----- ----- 1.753 0.464 ----- RESID 154 (V): ----- ----- ----- -0.215 1.151 ----- RESID 155 (W): ----- ----- ----- 0.604 0.176 ----- RESID 156 (R): ----- ----- ----- 1.442 1.210 ----- RESID 157 (D): ----- ----- ----- 0.070 0.415 ----- RESID 158 (N): ----- ----- ----- -0.224 2.341 ----- RESID 159 (S): ----- ----- ----- 2.471 -0.196 ----- RESID 160 (G): ----- ----- ----- 0.660 ----- ----- RESID 161 (R): ----- ----- ----- -0.013 1.704 ----- RESID 162 (R): ----- ----- ----- 0.657 -0.149 ----- RESID 163 (G): ----- ----- ----- 1.222 ----- ----- RESID 164 (G): ----- ----- ----- 0.916 ----- ----- RESID 165 (S): ----- ----- ----- 1.212 -0.063 ----- RESID 166 (R): ----- ----- ----- 0.510 1.175 ----- RESID 167 (L): ----- ----- ----- -0.387 0.852 ----- RESID 168 (A): ----- ----- ----- 0.007 1.891 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.969 ppm Count: 166 Average Difference: -0.947 +/- 1.732 ppm DATA CS_STAT_INFO CB RMS: 1.278 ppm Count: 146 Average Difference: -0.544 +/- 1.161 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 55.800 55.800 63.078 -7.279 RESID 2 (P): CB 33.900 33.900 32.467 1.433 RESID 3 (E): CA 56.800 56.800 56.454 0.346 RESID 3 (E): CB 28.900 28.900 29.848 -0.948 RESID 4 (S): CA 63.600 63.600 57.570 6.030 RESID 4 (S): CB 62.300 62.300 63.899 -1.599 RESID 5 (W): CA 59.000 59.000 56.929 2.071 RESID 5 (W): CB 30.100 30.100 31.043 -0.943 RESID 6 (V): CA 69.400 69.400 67.041 2.359 RESID 6 (V): CB 29.400 29.400 29.840 -0.440 RESID 7 (P): CA 66.500 66.500 66.428 0.072 RESID 7 (P): CB 31.100 31.100 30.550 0.549 RESID 8 (A): CA 55.600 55.600 55.059 0.541 RESID 8 (A): CB 18.400 18.400 18.437 -0.037 RESID 9 (V): CA 66.800 66.800 66.423 0.377 RESID 9 (V): CB 32.400 32.400 31.544 0.856 RESID 10 (G): CA 48.300 48.300 47.314 0.986 RESID 11 (L): CA 58.600 58.600 57.611 0.989 RESID 11 (L): CB 40.400 40.400 41.759 -1.359 RESID 12 (T): CA 68.500 68.500 63.579 4.921 RESID 12 (T): CB 68.600 68.600 69.427 -0.827 RESID 13 (L): CA 56.800 56.800 56.801 -0.001 RESID 13 (L): CB 44.000 44.000 41.812 2.188 RESID 14 (V): CA 69.100 69.100 68.343 0.757 RESID 14 (V): CB 31.100 31.100 28.948 2.152 RESID 15 (P): CA 67.500 67.500 64.803 2.697 RESID 15 (P): CB 32.300 32.300 30.257 2.043 RESID 16 (S): CA 62.900 62.900 60.529 2.371 RESID 16 (S): CB 63.500 63.500 62.974 0.526 RESID 17 (L): CA 58.800 58.800 58.022 0.778 RESID 17 (L): CB 41.400 41.400 42.031 -0.631 RESID 18 (G): CA 45.200 45.200 46.770 -1.570 RESID 19 (G): CA 47.500 47.500 46.582 0.918 RESID 20 (F): CA 62.200 62.200 60.238 1.962 RESID 20 (F): CB 39.000 39.000 39.697 -0.697 RESID 21 (M): CA 59.200 59.200 58.308 0.892 RESID 21 (M): CB 32.900 32.900 32.549 0.351 RESID 22 (G): CA 48.200 48.200 45.725 2.475 RESID 23 (A): CA 55.100 55.100 54.413 0.687 RESID 23 (A): CB 18.700 18.700 18.539 0.161 RESID 24 (Y): CA 62.200 62.200 61.089 1.111 RESID 24 (Y): CB 39.000 39.000 37.938 1.062 RESID 25 (F): CA 60.600 60.600 61.586 -0.986 RESID 25 (F): CB 40.100 40.100 39.309 0.791 RESID 26 (V): CA 63.700 63.700 65.058 -1.358 RESID 26 (V): CB 32.300 32.300 31.123 1.177 RESID 27 (R): CA 57.300 57.300 59.082 -1.782 RESID 27 (R): CB 31.200 31.200 30.237 0.963 RESID 28 (G): CA 46.900 46.900 45.451 1.449 RESID 29 (E): CA 59.500 59.500 58.477 1.023 RESID 29 (E): CB 30.200 30.200 28.602 1.598 RESID 30 (G): CA 48.700 48.700 47.096 1.605 RESID 31 (L): CA 58.400 58.400 57.749 0.651 RESID 31 (L): CB 42.200 42.200 41.641 0.559 RESID 32 (R): CA 60.200 60.200 58.474 1.726 RESID 32 (R): CB 30.600 30.600 30.371 0.229 RESID 33 (W): CA 61.000 61.000 59.606 1.394 RESID 33 (W): CB 27.900 27.900 29.476 -1.576 RESID 34 (Y): CA 61.000 61.000 61.288 -0.287 RESID 34 (Y): CB 40.300 40.300 37.988 2.312 RESID 35 (A): CA 55.300 55.300 53.887 1.413 RESID 35 (A): CB 18.600 18.600 18.455 0.145 RESID 36 (G): CA 45.500 45.500 45.389 0.111 RESID 37 (L): CA 54.500 54.500 52.642 1.858 RESID 37 (L): CB 41.700 41.700 42.690 -0.990 RESID 38 (Q): CA 57.100 57.100 55.716 1.384 RESID 38 (Q): CB 28.700 28.700 29.271 -0.571 RESID 39 (K): CA 53.700 53.700 52.869 0.831 RESID 39 (K): CB 32.800 32.800 33.719 -0.919 RESID 40 (P): CA 62.300 62.300 61.987 0.312 RESID 40 (P): CB 31.600 31.600 30.647 0.953 RESID 41 (S): CA 61.200 61.200 59.613 1.587 RESID 41 (S): CB 63.700 63.700 63.080 0.620 RESID 42 (W): CA 53.600 53.600 56.288 -2.688 RESID 42 (W): CB 27.800 27.800 29.173 -1.373 RESID 43 (H): CA 56.200 56.200 53.350 2.850 RESID 43 (H): CB 29.600 29.600 29.244 0.356 RESID 44 (P): CA 61.900 61.900 60.930 0.970 RESID 44 (P): CB 31.300 31.300 31.510 -0.210 RESID 45 (P): CA 62.700 62.700 63.561 -0.861 RESID 45 (P): CB 33.300 33.300 32.147 1.153 RESID 46 (R): CA 60.700 60.700 58.841 1.859 RESID 46 (R): CB 30.500 30.500 29.624 0.876 RESID 47 (W): CA 58.900 58.900 59.579 -0.679 RESID 47 (W): CB 28.500 28.500 28.259 0.241 RESID 48 (T): CA 63.800 63.800 63.488 0.312 RESID 48 (T): CB 70.000 70.000 68.881 1.119 RESID 49 (L): CA 59.200 59.200 56.379 2.821 RESID 49 (L): CB 42.100 42.100 41.708 0.392 RESID 50 (A): CA 57.100 57.100 55.956 1.144 RESID 50 (A): CB 16.000 16.000 16.012 -0.012 RESID 51 (P): CA 59.300 59.300 64.228 -4.928 RESID 51 (P): CB 31.100 31.100 30.280 0.820 RESID 52 (I): CA 66.900 66.900 64.081 2.819 RESID 52 (I): CB 37.800 37.800 36.418 1.382 RESID 53 (W): CA 62.200 62.200 59.005 3.195 RESID 53 (W): CB 30.500 30.500 28.373 2.127 RESID 54 (G): CA 48.200 48.200 47.208 0.993 RESID 55 (T): CA 68.700 68.700 67.565 1.135 RESID 55 (T): CB 67.800 67.800 68.437 -0.637 RESID 56 (L): CA 58.700 58.700 57.371 1.329 RESID 56 (L): CB 42.000 42.000 41.111 0.889 RESID 57 (Y): CA 60.100 60.100 59.834 0.266 RESID 57 (Y): CB 38.600 38.600 37.770 0.830 RESID 58 (S): CA 62.800 62.800 61.202 1.598 RESID 58 (S): CB 63.200 63.200 62.942 0.258 RESID 59 (A): CA 56.200 56.200 54.946 1.254 RESID 59 (A): CB 18.500 18.500 18.161 0.339 RESID 60 (M): CA 59.400 59.400 59.555 -0.155 RESID 60 (M): CB 32.300 32.300 32.796 -0.496 RESID 61 (G): CA 48.400 48.400 47.480 0.920 RESID 62 (Y): CA 62.500 62.500 60.097 2.403 RESID 62 (Y): CB 38.500 38.500 37.811 0.689 RESID 63 (G): CA 48.900 48.900 47.213 1.687 RESID 64 (S): CA 62.400 62.400 61.123 1.276 RESID 64 (S): CB 62.400 62.400 63.059 -0.659 RESID 65 (Y): CA 60.700 60.700 60.705 -0.005 RESID 65 (Y): CB 37.000 37.000 38.074 -1.073 RESID 66 (I): CA 65.600 65.600 64.681 0.919 RESID 66 (I): CB 37.000 37.000 37.788 -0.788 RESID 67 (V): CA 67.900 67.900 66.760 1.140 RESID 67 (V): CB 31.500 31.500 30.466 1.034 RESID 68 (W): CA 62.300 62.300 57.735 4.565 RESID 68 (W): CB 29.300 29.300 28.789 0.511 RESID 69 (K): CA 59.400 59.400 58.680 0.720 RESID 69 (K): CB 32.200 32.200 31.332 0.868 RESID 70 (E): CA 58.800 58.800 58.334 0.466 RESID 70 (E): CB 29.600 29.600 29.502 0.098 RESID 71 (L): CA 55.300 55.300 55.217 0.083 RESID 71 (L): CB 42.200 42.200 41.514 0.686 RESID 72 (G): CA 45.600 45.600 44.627 0.973 RESID 73 (G): CA 42.900 42.900 44.808 -1.908 RESID 74 (F): CA 57.400 57.400 59.218 -1.818 RESID 74 (F): CB 37.600 37.600 39.556 -1.956 RESID 75 (T): CA 60.300 60.300 59.486 0.813 RESID 75 (T): CB 72.200 72.200 70.389 1.811 RESID 76 (E): CA 60.800 60.800 59.761 1.039 RESID 76 (E): CB 29.600 29.600 29.196 0.404 RESID 77 (D): CA 56.800 56.800 55.795 1.005 RESID 77 (D): CB 41.400 41.400 40.898 0.503 RESID 78 (A): CA 52.800 52.800 54.264 -1.464 RESID 78 (A): CB 20.600 20.600 19.210 1.390 RESID 79 (M): CA 60.700 60.700 57.162 3.538 RESID 79 (M): CB 33.300 33.300 31.530 1.770 RESID 80 (V): CA 68.800 68.800 68.887 -0.087 RESID 80 (V): CB 29.400 29.400 29.546 -0.146 RESID 81 (P): CA 67.400 67.400 66.183 1.217 RESID 81 (P): CB 32.200 32.200 31.904 0.296 RESID 82 (L): CA 56.800 56.800 58.547 -1.747 RESID 82 (L): CB 41.500 41.500 41.556 -0.056 RESID 83 (G): CA 48.200 48.200 46.905 1.295 RESID 84 (L): CA 59.000 59.000 57.474 1.526 RESID 84 (L): CB 42.100 42.100 41.967 0.133 RESID 85 (Y): CA 61.600 61.600 60.701 0.899 RESID 85 (Y): CB 39.600 39.600 38.130 1.470 RESID 86 (T): CA 68.000 68.000 66.669 1.331 RESID 86 (T): CB 67.800 67.800 68.252 -0.452 RESID 87 (G): CA 47.900 47.900 46.956 0.944 RESID 88 (Q): CA 58.700 58.700 58.419 0.281 RESID 88 (Q): CB 29.100 29.100 28.441 0.659 RESID 89 (L): CA 57.800 57.800 57.451 0.349 RESID 89 (L): CB 41.900 41.900 41.274 0.626 RESID 90 (A): CA 55.600 55.600 55.188 0.412 RESID 90 (A): CB 17.900 17.900 18.323 -0.423 RESID 91 (L): CA 58.000 58.000 57.727 0.273 RESID 91 (L): CB 42.200 42.200 41.713 0.487 RESID 92 (N): CA 59.000 59.000 54.953 4.046 RESID 92 (N): CB 39.300 39.300 39.308 -0.008 RESID 93 (W): CA 57.400 57.400 56.474 0.927 RESID 93 (W): CB 29.700 29.700 29.246 0.454 RESID 94 (A): CA 53.600 53.600 52.482 1.118 RESID 94 (A): CB 18.800 18.800 16.870 1.930 RESID 95 (W): CA 65.900 65.900 56.904 8.996 RESID 95 (W): CB 28.700 28.700 28.078 0.622 RESID 97 (P): CA 67.500 67.500 65.211 2.289 RESID 97 (P): CB 32.100 32.100 31.304 0.796 RESID 98 (I): CA 66.600 66.600 61.373 5.227 RESID 98 (I): CB 39.500 39.500 36.685 2.815 RESID 99 (F): CA 62.300 62.300 62.317 -0.017 RESID 99 (F): CB 39.700 39.700 38.674 1.026 RESID 100 (F): CA 61.200 61.200 58.917 2.283 RESID 100 (F): CB 39.400 39.400 37.658 1.742 RESID 101 (G): CA 47.600 47.600 45.182 2.418 RESID 102 (A): CA 52.000 52.000 53.146 -1.146 RESID 102 (A): CB 18.600 18.600 18.039 0.561 RESID 103 (R): CA 55.600 55.600 56.531 -0.931 RESID 103 (R): CB 31.000 31.000 31.029 -0.029 RESID 104 (Q): CA 53.300 53.300 54.026 -0.726 RESID 104 (Q): CB 29.200 29.200 30.428 -1.228 RESID 105 (M): CA 60.600 60.600 57.893 2.707 RESID 105 (M): CB 36.100 36.100 32.327 3.773 RESID 106 (G): CA 46.500 46.500 46.106 0.394 RESID 107 (W): CA 59.800 59.800 57.115 2.685 RESID 107 (W): CB 30.200 30.200 27.389 2.811 RESID 108 (A): CA 55.700 55.700 54.041 1.659 RESID 108 (A): CB 19.300 19.300 17.764 1.536 RESID 109 (L): CA 58.700 58.700 57.695 1.005 RESID 109 (L): CB 41.900 41.900 41.402 0.498 RESID 110 (A): CA 56.000 56.000 55.095 0.905 RESID 110 (A): CB 18.700 18.700 17.149 1.550 RESID 111 (D): CA 58.400 58.400 56.097 2.303 RESID 111 (D): CB 38.400 38.400 39.651 -1.251 RESID 112 (L): CA 58.600 58.600 57.491 1.109 RESID 112 (L): CB 41.700 41.700 41.521 0.179 RESID 113 (L): CA 58.900 58.900 58.528 0.372 RESID 113 (L): CB 42.100 42.100 41.875 0.225 RESID 114 (L): CA 58.800 58.800 58.272 0.528 RESID 114 (L): CB 42.100 42.100 40.817 1.283 RESID 115 (V): CA 68.000 68.000 67.391 0.609 RESID 115 (V): CB 32.200 32.200 31.354 0.846 RESID 116 (S): CA 63.900 63.900 61.102 2.798 RESID 116 (S): CB 63.000 63.000 63.261 -0.261 RESID 117 (G): CA 48.000 48.000 47.276 0.724 RESID 118 (V): CA 67.200 67.200 64.523 2.677 RESID 118 (V): CB 31.700 31.700 31.498 0.202 RESID 119 (A): CA 56.600 56.600 55.671 0.929 RESID 119 (A): CB 18.500 18.500 18.572 -0.072 RESID 120 (T): CA 69.400 69.400 66.201 3.200 RESID 120 (T): CB 67.600 67.600 68.395 -0.796 RESID 121 (A): CA 56.200 56.200 55.290 0.910 RESID 121 (A): CB 18.200 18.200 18.309 -0.109 RESID 122 (T): CA 68.200 68.200 65.144 3.056 RESID 122 (T): CB 68.400 68.400 67.495 0.906 RESID 123 (T): CA 68.700 68.700 65.734 2.966 RESID 123 (T): CB 68.800 68.800 68.503 0.297 RESID 124 (L): CA 59.000 59.000 57.193 1.807 RESID 124 (L): CB 42.100 42.100 41.054 1.046 RESID 125 (A): CA 55.500 55.500 54.126 1.374 RESID 125 (A): CB 18.800 18.800 18.699 0.101 RESID 126 (W): CA 60.600 60.600 58.183 2.417 RESID 126 (W): CB 29.200 29.200 29.118 0.082 RESID 127 (H): CA 61.900 61.900 58.239 3.661 RESID 127 (H): CB 30.700 30.700 29.569 1.131 RESID 128 (R): CA 58.500 58.500 58.849 -0.349 RESID 128 (R): CB 30.800 30.800 30.387 0.413 RESID 129 (V): CA 63.900 63.900 64.250 -0.350 RESID 129 (V): CB 34.200 34.200 32.804 1.396 RESID 130 (S): CA 55.500 55.500 54.944 0.555 RESID 130 (S): CB 63.400 63.400 63.747 -0.347 RESID 131 (P): CA 63.800 63.800 64.682 -0.882 RESID 131 (P): CB 32.300 32.300 30.430 1.870 RESID 132 (P): CA 67.400 67.400 65.646 1.754 RESID 132 (P): CB 32.400 32.400 31.040 1.360 RESID 133 (A): CA 55.400 55.400 55.184 0.216 RESID 133 (A): CB 19.200 19.200 18.001 1.199 RESID 134 (A): CA 55.800 55.800 54.084 1.716 RESID 134 (A): CB 18.600 18.600 17.874 0.726 RESID 135 (R): CA 58.600 58.600 57.485 1.115 RESID 135 (R): CB 30.500 30.500 30.021 0.479 RESID 136 (L): CA 57.600 57.600 57.200 0.400 RESID 136 (L): CB 41.200 41.200 42.449 -1.249 RESID 137 (L): CA 55.000 55.000 57.289 -2.289 RESID 137 (L): CB 42.200 42.200 42.072 0.129 RESID 138 (Y): CA 60.500 60.500 62.514 -2.014 RESID 138 (Y): CB 42.700 42.700 35.454 7.246 RESID 139 (P): CA 65.900 65.900 63.959 1.942 RESID 139 (P): CB 31.000 31.000 30.103 0.897 RESID 140 (Y): CA 58.800 58.800 57.887 0.913 RESID 140 (Y): CB 38.200 38.200 37.804 0.396 RESID 141 (L): CA 58.500 58.500 56.877 1.623 RESID 141 (L): CB 41.600 41.600 40.534 1.066 RESID 142 (A): CA 55.600 55.600 54.862 0.738 RESID 142 (A): CB 18.400 18.400 18.189 0.211 RESID 143 (W): CA 60.300 60.300 59.729 0.571 RESID 143 (W): CB 30.300 30.300 29.644 0.656 RESID 144 (L): CA 58.100 58.100 57.461 0.639 RESID 144 (L): CB 41.500 41.500 40.834 0.666 RESID 145 (A): CA 56.200 56.200 54.694 1.506 RESID 145 (A): CB 17.700 17.700 17.948 -0.248 RESID 146 (F): CA 61.100 61.100 61.697 -0.597 RESID 146 (F): CB 39.400 39.400 39.248 0.152 RESID 147 (A): CA 55.100 55.100 55.093 0.007 RESID 147 (A): CB 17.800 17.800 17.775 0.025 RESID 148 (T): CA 68.400 68.400 66.903 1.497 RESID 148 (T): CB 68.100 68.100 68.490 -0.390 RESID 149 (V): CA 68.000 68.000 66.136 1.864 RESID 149 (V): CB 31.700 31.700 31.109 0.591 RESID 150 (L): CA 59.400 59.400 58.763 0.637 RESID 150 (L): CB 42.100 42.100 41.596 0.504 RESID 151 (N): CA 56.500 56.500 56.261 0.239 RESID 151 (N): CB 40.700 40.700 38.192 2.508 RESID 152 (Y): CA 63.500 63.500 62.029 1.470 RESID 152 (Y): CB 37.900 37.900 38.346 -0.446 RESID 153 (Y): CA 64.000 64.000 62.152 1.848 RESID 153 (Y): CB 39.000 39.000 38.747 0.253 RESID 154 (V): CA 67.300 67.300 66.841 0.459 RESID 154 (V): CB 32.700 32.700 31.683 1.017 RESID 155 (W): CA 61.300 61.300 60.280 1.020 RESID 155 (W): CB 28.300 28.300 28.528 -0.228 RESID 156 (R): CA 59.400 59.400 58.353 1.047 RESID 156 (R): CB 30.500 30.500 29.417 1.083 RESID 157 (D): CA 56.400 56.400 56.644 -0.244 RESID 157 (D): CB 41.500 41.500 41.636 -0.136 RESID 158 (N): CA 53.900 53.900 54.256 -0.356 RESID 158 (N): CB 41.700 41.700 39.533 2.167 RESID 159 (S): CA 60.000 60.000 59.677 0.323 RESID 159 (S): CB 64.300 64.300 62.731 1.569 RESID 160 (G): CA 45.700 45.700 44.689 1.011 RESID 161 (R): CA 56.600 56.600 56.437 0.163 RESID 161 (R): CB 31.100 31.100 29.352 1.748 RESID 162 (R): CA 56.600 56.600 56.572 0.028 RESID 162 (R): CB 31.000 31.000 30.822 0.178 RESID 163 (G): CA 45.800 45.800 44.718 1.082 RESID 164 (G): CA 45.700 45.700 44.681 1.019 RESID 165 (S): CA 58.800 58.800 58.165 0.635 RESID 165 (S): CB 64.400 64.400 63.507 0.893 RESID 166 (R): CA 56.600 56.600 58.164 -1.564 RESID 166 (R): CB 31.100 31.100 30.486 0.614 RESID 167 (L): CA 55.700 55.700 57.187 -1.487 RESID 167 (L): CB 42.800 42.800 40.619 2.181 RESID 168 (A): CA 52.600 52.600 53.705 -1.105 RESID 168 (A): CB 19.700 19.700 19.055 0.645 N HA C CA CB H RESID 3 (E): ----- ----- ----- 0.346 -0.948 ----- RESID 4 (S): ----- ----- ----- 6.030 -1.599 ----- RESID 5 (W): ----- ----- ----- 2.071 -0.943 ----- RESID 6 (V): ----- ----- ----- 2.359 -0.440 ----- RESID 7 (P): ----- ----- ----- 0.072 0.549 ----- RESID 8 (A): ----- ----- ----- 0.541 -0.037 ----- RESID 9 (V): ----- ----- ----- 0.377 0.856 ----- RESID 10 (G): ----- ----- ----- 0.986 ----- ----- RESID 11 (L): ----- ----- ----- 0.989 -1.359 ----- RESID 12 (T): ----- ----- ----- 4.921 -0.827 ----- RESID 13 (L): ----- ----- ----- -0.001 2.188 ----- RESID 14 (V): ----- ----- ----- 0.757 2.152 ----- RESID 15 (P): ----- ----- ----- 2.697 2.043 ----- RESID 16 (S): ----- ----- ----- 2.371 0.526 ----- RESID 17 (L): ----- ----- ----- 0.778 -0.631 ----- RESID 18 (G): ----- ----- ----- -1.570 ----- ----- RESID 19 (G): ----- ----- ----- 0.918 ----- ----- RESID 20 (F): ----- ----- ----- 1.962 -0.697 ----- RESID 21 (M): ----- ----- ----- 0.892 0.351 ----- RESID 22 (G): ----- ----- ----- 2.475 ----- ----- RESID 23 (A): ----- ----- ----- 0.687 0.161 ----- RESID 24 (Y): ----- ----- ----- 1.111 1.062 ----- RESID 25 (F): ----- ----- ----- -0.986 0.791 ----- RESID 26 (V): ----- ----- ----- -1.358 1.177 ----- RESID 27 (R): ----- ----- ----- -1.782 0.963 ----- RESID 28 (G): ----- ----- ----- 1.449 ----- ----- RESID 29 (E): ----- ----- ----- 1.023 1.598 ----- RESID 30 (G): ----- ----- ----- 1.605 ----- ----- RESID 31 (L): ----- ----- ----- 0.651 0.559 ----- RESID 32 (R): ----- ----- ----- 1.726 0.229 ----- RESID 33 (W): ----- ----- ----- 1.394 -1.576 ----- RESID 34 (Y): ----- ----- ----- -0.287 2.312 ----- RESID 35 (A): ----- ----- ----- 1.413 0.145 ----- RESID 36 (G): ----- ----- ----- 0.111 ----- ----- RESID 37 (L): ----- ----- ----- 1.858 -0.990 ----- RESID 38 (Q): ----- ----- ----- 1.384 -0.571 ----- RESID 39 (K): ----- ----- ----- 0.831 -0.919 ----- RESID 40 (P): ----- ----- ----- 0.312 0.953 ----- RESID 41 (S): ----- ----- ----- 1.587 0.620 ----- RESID 42 (W): ----- ----- ----- -2.688 -1.373 ----- RESID 43 (H): ----- ----- ----- 2.850 0.356 ----- RESID 44 (P): ----- ----- ----- 0.970 -0.210 ----- RESID 45 (P): ----- ----- ----- -0.861 1.153 ----- RESID 46 (R): ----- ----- ----- 1.859 0.876 ----- RESID 47 (W): ----- ----- ----- -0.679 0.241 ----- RESID 48 (T): ----- ----- ----- 0.312 1.119 ----- RESID 49 (L): ----- ----- ----- 2.821 0.392 ----- RESID 50 (A): ----- ----- ----- 1.144 -0.012 ----- RESID 51 (P): ----- ----- ----- -4.928 0.820 ----- RESID 52 (I): ----- ----- ----- 2.819 1.382 ----- RESID 53 (W): ----- ----- ----- 3.195 2.127 ----- RESID 54 (G): ----- ----- ----- 0.993 ----- ----- RESID 55 (T): ----- ----- ----- 1.135 -0.637 ----- RESID 56 (L): ----- ----- ----- 1.329 0.889 ----- RESID 57 (Y): ----- ----- ----- 0.266 0.830 ----- RESID 58 (S): ----- ----- ----- 1.598 0.258 ----- RESID 59 (A): ----- ----- ----- 1.254 0.339 ----- RESID 60 (M): ----- ----- ----- -0.155 -0.496 ----- RESID 61 (G): ----- ----- ----- 0.920 ----- ----- RESID 62 (Y): ----- ----- ----- 2.403 0.689 ----- RESID 63 (G): ----- ----- ----- 1.687 ----- ----- RESID 64 (S): ----- ----- ----- 1.276 -0.659 ----- RESID 65 (Y): ----- ----- ----- -0.005 -1.073 ----- RESID 66 (I): ----- ----- ----- 0.919 -0.788 ----- RESID 67 (V): ----- ----- ----- 1.140 1.034 ----- RESID 68 (W): ----- ----- ----- 4.565 0.511 ----- RESID 69 (K): ----- ----- ----- 0.720 0.868 ----- RESID 70 (E): ----- ----- ----- 0.466 0.098 ----- RESID 71 (L): ----- ----- ----- 0.083 0.686 ----- RESID 72 (G): ----- ----- ----- 0.973 ----- ----- RESID 73 (G): ----- ----- ----- -1.908 ----- ----- RESID 74 (F): ----- ----- ----- -1.818 -1.956 ----- RESID 75 (T): ----- ----- ----- 0.813 1.811 ----- RESID 76 (E): ----- ----- ----- 1.039 0.404 ----- RESID 77 (D): ----- ----- ----- 1.005 0.503 ----- RESID 78 (A): ----- ----- ----- -1.464 1.390 ----- RESID 79 (M): ----- ----- ----- 3.538 1.770 ----- RESID 80 (V): ----- ----- ----- -0.087 -0.146 ----- RESID 81 (P): ----- ----- ----- 1.217 0.296 ----- RESID 82 (L): ----- ----- ----- -1.747 -0.056 ----- RESID 83 (G): ----- ----- ----- 1.295 ----- ----- RESID 84 (L): ----- ----- ----- 1.526 0.133 ----- RESID 85 (Y): ----- ----- ----- 0.899 1.470 ----- RESID 86 (T): ----- ----- ----- 1.331 -0.452 ----- RESID 87 (G): ----- ----- ----- 0.944 ----- ----- RESID 88 (Q): ----- ----- ----- 0.281 0.659 ----- RESID 89 (L): ----- ----- ----- 0.349 0.626 ----- RESID 90 (A): ----- ----- ----- 0.412 -0.423 ----- RESID 91 (L): ----- ----- ----- 0.273 0.487 ----- RESID 92 (N): ----- ----- ----- 4.046 -0.008 ----- RESID 93 (W): ----- ----- ----- 0.927 0.454 ----- RESID 94 (A): ----- ----- ----- 1.118 1.930 ----- RESID 95 (W): ----- ----- ----- 8.996 0.622 ----- RESID 97 (P): ----- ----- ----- 2.289 0.796 ----- RESID 98 (I): ----- ----- ----- 5.227 2.815 ----- RESID 99 (F): ----- ----- ----- -0.017 1.026 ----- RESID 100 (F): ----- ----- ----- 2.283 1.742 ----- RESID 101 (G): ----- ----- ----- 2.418 ----- ----- RESID 102 (A): ----- ----- ----- -1.146 0.561 ----- RESID 103 (R): ----- ----- ----- -0.931 -0.029 ----- RESID 104 (Q): ----- ----- ----- -0.726 -1.228 ----- RESID 105 (M): ----- ----- ----- 2.707 3.773 ----- RESID 106 (G): ----- ----- ----- 0.394 ----- ----- RESID 107 (W): ----- ----- ----- 2.685 2.811 ----- RESID 108 (A): ----- ----- ----- 1.659 1.536 ----- RESID 109 (L): ----- ----- ----- 1.005 0.498 ----- RESID 110 (A): ----- ----- ----- 0.905 1.550 ----- RESID 111 (D): ----- ----- ----- 2.303 -1.251 ----- RESID 112 (L): ----- ----- ----- 1.109 0.179 ----- RESID 113 (L): ----- ----- ----- 0.372 0.225 ----- RESID 114 (L): ----- ----- ----- 0.528 1.283 ----- RESID 115 (V): ----- ----- ----- 0.609 0.846 ----- RESID 116 (S): ----- ----- ----- 2.798 -0.261 ----- RESID 117 (G): ----- ----- ----- 0.724 ----- ----- RESID 118 (V): ----- ----- ----- 2.677 0.202 ----- RESID 119 (A): ----- ----- ----- 0.929 -0.072 ----- RESID 120 (T): ----- ----- ----- 3.200 -0.796 ----- RESID 121 (A): ----- ----- ----- 0.910 -0.109 ----- RESID 122 (T): ----- ----- ----- 3.056 0.906 ----- RESID 123 (T): ----- ----- ----- 2.966 0.297 ----- RESID 124 (L): ----- ----- ----- 1.807 1.046 ----- RESID 125 (A): ----- ----- ----- 1.374 0.101 ----- RESID 126 (W): ----- ----- ----- 2.417 0.082 ----- RESID 127 (H): ----- ----- ----- 3.661 1.131 ----- RESID 128 (R): ----- ----- ----- -0.349 0.413 ----- RESID 129 (V): ----- ----- ----- -0.350 1.396 ----- RESID 130 (S): ----- ----- ----- 0.555 -0.347 ----- RESID 131 (P): ----- ----- ----- -0.882 1.870 ----- RESID 132 (P): ----- ----- ----- 1.754 1.360 ----- RESID 133 (A): ----- ----- ----- 0.216 1.199 ----- RESID 134 (A): ----- ----- ----- 1.716 0.726 ----- RESID 135 (R): ----- ----- ----- 1.115 0.479 ----- RESID 136 (L): ----- ----- ----- 0.400 -1.249 ----- RESID 137 (L): ----- ----- ----- -2.289 0.129 ----- RESID 138 (Y): ----- ----- ----- -2.014 7.246 ----- RESID 139 (P): ----- ----- ----- 1.942 0.897 ----- RESID 140 (Y): ----- ----- ----- 0.913 0.396 ----- RESID 141 (L): ----- ----- ----- 1.623 1.066 ----- RESID 142 (A): ----- ----- ----- 0.738 0.211 ----- RESID 143 (W): ----- ----- ----- 0.571 0.656 ----- RESID 144 (L): ----- ----- ----- 0.639 0.666 ----- RESID 145 (A): ----- ----- ----- 1.506 -0.248 ----- RESID 146 (F): ----- ----- ----- -0.597 0.152 ----- RESID 147 (A): ----- ----- ----- 0.007 0.025 ----- RESID 148 (T): ----- ----- ----- 1.497 -0.390 ----- RESID 149 (V): ----- ----- ----- 1.864 0.591 ----- RESID 150 (L): ----- ----- ----- 0.637 0.504 ----- RESID 151 (N): ----- ----- ----- 0.239 2.508 ----- RESID 152 (Y): ----- ----- ----- 1.470 -0.446 ----- RESID 153 (Y): ----- ----- ----- 1.848 0.253 ----- RESID 154 (V): ----- ----- ----- 0.459 1.017 ----- RESID 155 (W): ----- ----- ----- 1.020 -0.228 ----- RESID 156 (R): ----- ----- ----- 1.047 1.083 ----- RESID 157 (D): ----- ----- ----- -0.244 -0.136 ----- RESID 158 (N): ----- ----- ----- -0.356 2.167 ----- RESID 159 (S): ----- ----- ----- 0.323 1.569 ----- RESID 160 (G): ----- ----- ----- 1.011 ----- ----- RESID 161 (R): ----- ----- ----- 0.163 1.748 ----- RESID 162 (R): ----- ----- ----- 0.028 0.178 ----- RESID 163 (G): ----- ----- ----- 1.082 ----- ----- RESID 164 (G): ----- ----- ----- 1.019 ----- ----- RESID 165 (S): ----- ----- ----- 0.635 0.893 ----- RESID 166 (R): ----- ----- ----- -1.564 0.614 ----- RESID 167 (L): ----- ----- ----- -1.487 2.181 ----- RESID 168 (A): ----- ----- ----- -1.105 0.645 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.952 ppm Count: 166 Average Difference: -0.926 +/- 1.724 ppm DATA CS_STAT_INFO CB RMS: 1.247 ppm Count: 146 Average Difference: -0.545 +/- 1.126 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 55.800 55.800 63.122 -7.322 RESID 2 (P): CB 33.900 33.900 32.210 1.690 RESID 3 (E): CA 56.800 56.800 56.524 0.276 RESID 3 (E): CB 28.900 28.900 29.709 -0.809 RESID 4 (S): CA 63.600 63.600 58.582 5.018 RESID 4 (S): CB 62.300 62.300 62.801 -0.501 RESID 5 (W): CA 59.000 59.000 57.387 1.613 RESID 5 (W): CB 30.100 30.100 30.133 -0.033 RESID 6 (V): CA 69.400 69.400 67.449 1.951 RESID 6 (V): CB 29.400 29.400 29.861 -0.461 RESID 7 (P): CA 66.500 66.500 66.216 0.284 RESID 7 (P): CB 31.100 31.100 30.355 0.745 RESID 8 (A): CA 55.600 55.600 54.890 0.710 RESID 8 (A): CB 18.400 18.400 18.283 0.117 RESID 9 (V): CA 66.800 66.800 65.696 1.104 RESID 9 (V): CB 32.400 32.400 31.790 0.610 RESID 10 (G): CA 48.300 48.300 47.402 0.898 RESID 11 (L): CA 58.600 58.600 57.519 1.081 RESID 11 (L): CB 40.400 40.400 41.823 -1.423 RESID 12 (T): CA 68.500 68.500 64.112 4.388 RESID 12 (T): CB 68.600 68.600 69.057 -0.457 RESID 13 (L): CA 56.800 56.800 57.402 -0.602 RESID 13 (L): CB 44.000 44.000 41.759 2.241 RESID 14 (V): CA 69.100 69.100 68.426 0.674 RESID 14 (V): CB 31.100 31.100 28.864 2.236 RESID 15 (P): CA 67.500 67.500 65.787 1.713 RESID 15 (P): CB 32.300 32.300 29.724 2.575 RESID 16 (S): CA 62.900 62.900 61.027 1.873 RESID 16 (S): CB 63.500 63.500 62.554 0.946 RESID 17 (L): CA 58.800 58.800 57.680 1.120 RESID 17 (L): CB 41.400 41.400 41.501 -0.101 RESID 18 (G): CA 45.200 45.200 46.716 -1.516 RESID 19 (G): CA 47.500 47.500 46.588 0.912 RESID 20 (F): CA 62.200 62.200 60.439 1.761 RESID 20 (F): CB 39.000 39.000 39.465 -0.465 RESID 21 (M): CA 59.200 59.200 57.050 2.150 RESID 21 (M): CB 32.900 32.900 32.097 0.803 RESID 22 (G): CA 48.200 48.200 45.877 2.323 RESID 23 (A): CA 55.100 55.100 54.669 0.431 RESID 23 (A): CB 18.700 18.700 18.348 0.352 RESID 24 (Y): CA 62.200 62.200 61.427 0.773 RESID 24 (Y): CB 39.000 39.000 38.142 0.858 RESID 25 (F): CA 60.600 60.600 61.442 -0.842 RESID 25 (F): CB 40.100 40.100 38.874 1.226 RESID 26 (V): CA 63.700 63.700 65.491 -1.791 RESID 26 (V): CB 32.300 32.300 31.314 0.986 RESID 27 (R): CA 57.300 57.300 58.455 -1.155 RESID 27 (R): CB 31.200 31.200 30.124 1.076 RESID 28 (G): CA 46.900 46.900 45.347 1.553 RESID 29 (E): CA 59.500 59.500 58.740 0.760 RESID 29 (E): CB 30.200 30.200 28.551 1.649 RESID 30 (G): CA 48.700 48.700 46.849 1.851 RESID 31 (L): CA 58.400 58.400 57.643 0.757 RESID 31 (L): CB 42.200 42.200 41.555 0.645 RESID 32 (R): CA 60.200 60.200 59.240 0.960 RESID 32 (R): CB 30.600 30.600 30.474 0.126 RESID 33 (W): CA 61.000 61.000 59.522 1.478 RESID 33 (W): CB 27.900 27.900 29.485 -1.585 RESID 34 (Y): CA 61.000 61.000 61.335 -0.335 RESID 34 (Y): CB 40.300 40.300 38.071 2.229 RESID 35 (A): CA 55.300 55.300 53.782 1.518 RESID 35 (A): CB 18.600 18.600 18.459 0.141 RESID 36 (G): CA 45.500 45.500 45.284 0.216 RESID 37 (L): CA 54.500 54.500 52.388 2.112 RESID 37 (L): CB 41.700 41.700 42.937 -1.237 RESID 38 (Q): CA 57.100 57.100 56.316 0.784 RESID 38 (Q): CB 28.700 28.700 28.873 -0.173 RESID 39 (K): CA 53.700 53.700 53.151 0.549 RESID 39 (K): CB 32.800 32.800 34.915 -2.115 RESID 40 (P): CA 62.300 62.300 62.784 -0.484 RESID 40 (P): CB 31.600 31.600 29.916 1.684 RESID 41 (S): CA 61.200 61.200 59.446 1.754 RESID 41 (S): CB 63.700 63.700 62.404 1.296 RESID 42 (W): CA 53.600 53.600 56.016 -2.416 RESID 42 (W): CB 27.800 27.800 29.071 -1.271 RESID 43 (H): CA 56.200 56.200 52.636 3.564 RESID 43 (H): CB 29.600 29.600 27.881 1.719 RESID 44 (P): CA 61.900 61.900 62.208 -0.308 RESID 44 (P): CB 31.300 31.300 31.134 0.166 RESID 45 (P): CA 62.700 62.700 63.111 -0.411 RESID 45 (P): CB 33.300 33.300 32.296 1.004 RESID 46 (R): CA 60.700 60.700 59.243 1.457 RESID 46 (R): CB 30.500 30.500 29.400 1.100 RESID 47 (W): CA 58.900 58.900 58.390 0.510 RESID 47 (W): CB 28.500 28.500 28.301 0.199 RESID 48 (T): CA 63.800 63.800 64.533 -0.733 RESID 48 (T): CB 70.000 70.000 69.815 0.185 RESID 49 (L): CA 59.200 59.200 56.009 3.191 RESID 49 (L): CB 42.100 42.100 41.463 0.637 RESID 50 (A): CA 57.100 57.100 56.758 0.342 RESID 50 (A): CB 16.000 16.000 16.350 -0.350 RESID 51 (P): CA 59.300 59.300 64.547 -5.247 RESID 51 (P): CB 31.100 31.100 30.352 0.748 RESID 52 (I): CA 66.900 66.900 64.265 2.635 RESID 52 (I): CB 37.800 37.800 35.938 1.862 RESID 53 (W): CA 62.200 62.200 58.233 3.967 RESID 53 (W): CB 30.500 30.500 29.072 1.428 RESID 54 (G): CA 48.200 48.200 47.200 1.000 RESID 55 (T): CA 68.700 68.700 67.421 1.279 RESID 55 (T): CB 67.800 67.800 68.778 -0.978 RESID 56 (L): CA 58.700 58.700 58.133 0.567 RESID 56 (L): CB 42.000 42.000 41.360 0.640 RESID 57 (Y): CA 60.100 60.100 60.630 -0.531 RESID 57 (Y): CB 38.600 38.600 37.561 1.039 RESID 58 (S): CA 62.800 62.800 62.023 0.777 RESID 58 (S): CB 63.200 63.200 62.051 1.149 RESID 59 (A): CA 56.200 56.200 54.893 1.307 RESID 59 (A): CB 18.500 18.500 18.156 0.344 RESID 60 (M): CA 59.400 59.400 59.657 -0.257 RESID 60 (M): CB 32.300 32.300 32.602 -0.302 RESID 61 (G): CA 48.400 48.400 47.505 0.895 RESID 62 (Y): CA 62.500 62.500 60.035 2.465 RESID 62 (Y): CB 38.500 38.500 37.874 0.626 RESID 63 (G): CA 48.900 48.900 47.038 1.862 RESID 64 (S): CA 62.400 62.400 61.547 0.853 RESID 64 (S): CB 62.400 62.400 63.009 -0.609 RESID 65 (Y): CA 60.700 60.700 61.252 -0.552 RESID 65 (Y): CB 37.000 37.000 38.054 -1.054 RESID 66 (I): CA 65.600 65.600 64.683 0.917 RESID 66 (I): CB 37.000 37.000 37.879 -0.879 RESID 67 (V): CA 67.900 67.900 66.629 1.271 RESID 67 (V): CB 31.500 31.500 29.932 1.568 RESID 68 (W): CA 62.300 62.300 58.229 4.071 RESID 68 (W): CB 29.300 29.300 28.406 0.894 RESID 69 (K): CA 59.400 59.400 58.546 0.854 RESID 69 (K): CB 32.200 32.200 31.276 0.925 RESID 70 (E): CA 58.800 58.800 58.380 0.420 RESID 70 (E): CB 29.600 29.600 29.418 0.183 RESID 71 (L): CA 55.300 55.300 55.382 -0.082 RESID 71 (L): CB 42.200 42.200 42.142 0.059 RESID 72 (G): CA 45.600 45.600 44.655 0.945 RESID 73 (G): CA 42.900 42.900 44.914 -2.014 RESID 74 (F): CA 57.400 57.400 58.406 -1.006 RESID 74 (F): CB 37.600 37.600 39.743 -2.143 RESID 75 (T): CA 60.300 60.300 59.517 0.783 RESID 75 (T): CB 72.200 72.200 70.047 2.153 RESID 76 (E): CA 60.800 60.800 59.580 1.220 RESID 76 (E): CB 29.600 29.600 29.340 0.261 RESID 77 (D): CA 56.800 56.800 56.411 0.389 RESID 77 (D): CB 41.400 41.400 40.847 0.553 RESID 78 (A): CA 52.800 52.800 54.152 -1.352 RESID 78 (A): CB 20.600 20.600 19.201 1.399 RESID 79 (M): CA 60.700 60.700 59.151 1.549 RESID 79 (M): CB 33.300 33.300 32.392 0.908 RESID 80 (V): CA 68.800 68.800 68.661 0.139 RESID 80 (V): CB 29.400 29.400 29.595 -0.195 RESID 81 (P): CA 67.400 67.400 66.260 1.140 RESID 81 (P): CB 32.200 32.200 31.750 0.450 RESID 82 (L): CA 56.800 56.800 58.615 -1.815 RESID 82 (L): CB 41.500 41.500 41.429 0.070 RESID 83 (G): CA 48.200 48.200 47.367 0.833 RESID 84 (L): CA 59.000 59.000 57.054 1.946 RESID 84 (L): CB 42.100 42.100 41.846 0.254 RESID 85 (Y): CA 61.600 61.600 61.699 -0.099 RESID 85 (Y): CB 39.600 39.600 38.567 1.033 RESID 86 (T): CA 68.000 68.000 66.513 1.487 RESID 86 (T): CB 67.800 67.800 68.585 -0.785 RESID 87 (G): CA 47.900 47.900 46.633 1.268 RESID 88 (Q): CA 58.700 58.700 58.785 -0.085 RESID 88 (Q): CB 29.100 29.100 28.405 0.695 RESID 89 (L): CA 57.800 57.800 58.113 -0.313 RESID 89 (L): CB 41.900 41.900 41.132 0.768 RESID 90 (A): CA 55.600 55.600 54.997 0.603 RESID 90 (A): CB 17.900 17.900 18.022 -0.122 RESID 91 (L): CA 58.000 58.000 57.811 0.189 RESID 91 (L): CB 42.200 42.200 41.845 0.355 RESID 92 (N): CA 59.000 59.000 55.420 3.580 RESID 92 (N): CB 39.300 39.300 39.167 0.133 RESID 93 (W): CA 57.400 57.400 58.396 -0.996 RESID 93 (W): CB 29.700 29.700 29.512 0.188 RESID 94 (A): CA 53.600 53.600 52.429 1.171 RESID 94 (A): CB 18.800 18.800 16.913 1.887 RESID 95 (W): CA 65.900 65.900 56.849 9.050 RESID 95 (W): CB 28.700 28.700 28.081 0.619 RESID 97 (P): CA 67.500 67.500 64.395 3.105 RESID 97 (P): CB 32.100 32.100 31.232 0.868 RESID 98 (I): CA 66.600 66.600 60.637 5.963 RESID 98 (I): CB 39.500 39.500 36.723 2.777 RESID 99 (F): CA 62.300 62.300 61.929 0.371 RESID 99 (F): CB 39.700 39.700 38.225 1.475 RESID 100 (F): CA 61.200 61.200 60.195 1.005 RESID 100 (F): CB 39.400 39.400 37.642 1.758 RESID 101 (G): CA 47.600 47.600 46.608 0.992 RESID 102 (A): CA 52.000 52.000 53.261 -1.261 RESID 102 (A): CB 18.600 18.600 18.668 -0.068 RESID 103 (R): CA 55.600 55.600 57.163 -1.563 RESID 103 (R): CB 31.000 31.000 30.675 0.325 RESID 104 (Q): CA 53.300 53.300 53.977 -0.677 RESID 104 (Q): CB 29.200 29.200 30.739 -1.539 RESID 105 (M): CA 60.600 60.600 58.082 2.518 RESID 105 (M): CB 36.100 36.100 31.711 4.389 RESID 106 (G): CA 46.500 46.500 46.261 0.239 RESID 107 (W): CA 59.800 59.800 56.883 2.917 RESID 107 (W): CB 30.200 30.200 27.348 2.852 RESID 108 (A): CA 55.700 55.700 54.245 1.455 RESID 108 (A): CB 19.300 19.300 17.708 1.592 RESID 109 (L): CA 58.700 58.700 57.668 1.032 RESID 109 (L): CB 41.900 41.900 41.397 0.503 RESID 110 (A): CA 56.000 56.000 55.389 0.611 RESID 110 (A): CB 18.700 18.700 17.124 1.576 RESID 111 (D): CA 58.400 58.400 56.341 2.059 RESID 111 (D): CB 38.400 38.400 39.852 -1.452 RESID 112 (L): CA 58.600 58.600 58.090 0.510 RESID 112 (L): CB 41.700 41.700 41.820 -0.120 RESID 113 (L): CA 58.900 58.900 58.288 0.612 RESID 113 (L): CB 42.100 42.100 41.924 0.176 RESID 114 (L): CA 58.800 58.800 58.124 0.676 RESID 114 (L): CB 42.100 42.100 40.465 1.635 RESID 115 (V): CA 68.000 68.000 67.446 0.554 RESID 115 (V): CB 32.200 32.200 31.624 0.576 RESID 116 (S): CA 63.900 63.900 60.859 3.041 RESID 116 (S): CB 63.000 63.000 63.180 -0.180 RESID 117 (G): CA 48.000 48.000 47.113 0.887 RESID 118 (V): CA 67.200 67.200 65.392 1.808 RESID 118 (V): CB 31.700 31.700 32.257 -0.557 RESID 119 (A): CA 56.600 56.600 55.556 1.044 RESID 119 (A): CB 18.500 18.500 18.460 0.040 RESID 120 (T): CA 69.400 69.400 67.221 2.179 RESID 120 (T): CB 67.600 67.600 68.514 -0.914 RESID 121 (A): CA 56.200 56.200 55.087 1.113 RESID 121 (A): CB 18.200 18.200 18.137 0.063 RESID 122 (T): CA 68.200 68.200 65.478 2.722 RESID 122 (T): CB 68.400 68.400 68.296 0.104 RESID 123 (T): CA 68.700 68.700 65.615 3.085 RESID 123 (T): CB 68.800 68.800 68.656 0.144 RESID 124 (L): CA 59.000 59.000 56.765 2.235 RESID 124 (L): CB 42.100 42.100 41.705 0.395 RESID 125 (A): CA 55.500 55.500 53.851 1.649 RESID 125 (A): CB 18.800 18.800 19.155 -0.355 RESID 126 (W): CA 60.600 60.600 57.806 2.794 RESID 126 (W): CB 29.200 29.200 28.831 0.370 RESID 127 (H): CA 61.900 61.900 58.266 3.634 RESID 127 (H): CB 30.700 30.700 29.430 1.270 RESID 128 (R): CA 58.500 58.500 58.808 -0.308 RESID 128 (R): CB 30.800 30.800 30.006 0.794 RESID 129 (V): CA 63.900 63.900 64.390 -0.490 RESID 129 (V): CB 34.200 34.200 32.756 1.444 RESID 130 (S): CA 55.500 55.500 54.850 0.650 RESID 130 (S): CB 63.400 63.400 63.830 -0.430 RESID 131 (P): CA 63.800 63.800 64.450 -0.650 RESID 131 (P): CB 32.300 32.300 30.850 1.450 RESID 132 (P): CA 67.400 67.400 65.301 2.099 RESID 132 (P): CB 32.400 32.400 31.078 1.322 RESID 133 (A): CA 55.400 55.400 54.976 0.424 RESID 133 (A): CB 19.200 19.200 18.053 1.147 RESID 134 (A): CA 55.800 55.800 54.092 1.708 RESID 134 (A): CB 18.600 18.600 18.009 0.591 RESID 135 (R): CA 58.600 58.600 58.411 0.189 RESID 135 (R): CB 30.500 30.500 30.358 0.142 RESID 136 (L): CA 57.600 57.600 57.014 0.586 RESID 136 (L): CB 41.200 41.200 42.394 -1.194 RESID 137 (L): CA 55.000 55.000 56.379 -1.379 RESID 137 (L): CB 42.200 42.200 42.745 -0.545 RESID 138 (Y): CA 60.500 60.500 62.274 -1.774 RESID 138 (Y): CB 42.700 42.700 35.267 7.433 RESID 139 (P): CA 65.900 65.900 64.000 1.900 RESID 139 (P): CB 31.000 31.000 29.847 1.153 RESID 140 (Y): CA 58.800 58.800 58.271 0.529 RESID 140 (Y): CB 38.200 38.200 37.656 0.544 RESID 141 (L): CA 58.500 58.500 57.468 1.032 RESID 141 (L): CB 41.600 41.600 40.433 1.167 RESID 142 (A): CA 55.600 55.600 55.316 0.284 RESID 142 (A): CB 18.400 18.400 17.957 0.443 RESID 143 (W): CA 60.300 60.300 59.513 0.787 RESID 143 (W): CB 30.300 30.300 29.488 0.812 RESID 144 (L): CA 58.100 58.100 57.507 0.593 RESID 144 (L): CB 41.500 41.500 40.913 0.587 RESID 145 (A): CA 56.200 56.200 54.714 1.486 RESID 145 (A): CB 17.700 17.700 17.971 -0.271 RESID 146 (F): CA 61.100 61.100 61.179 -0.079 RESID 146 (F): CB 39.400 39.400 39.129 0.272 RESID 147 (A): CA 55.100 55.100 55.086 0.014 RESID 147 (A): CB 17.800 17.800 17.694 0.106 RESID 148 (T): CA 68.400 68.400 66.954 1.446 RESID 148 (T): CB 68.100 68.100 68.606 -0.506 RESID 149 (V): CA 68.000 68.000 66.015 1.985 RESID 149 (V): CB 31.700 31.700 31.233 0.467 RESID 150 (L): CA 59.400 59.400 59.093 0.307 RESID 150 (L): CB 42.100 42.100 41.694 0.406 RESID 151 (N): CA 56.500 56.500 56.585 -0.085 RESID 151 (N): CB 40.700 40.700 38.202 2.498 RESID 152 (Y): CA 63.500 63.500 62.258 1.242 RESID 152 (Y): CB 37.900 37.900 38.503 -0.603 RESID 153 (Y): CA 64.000 64.000 62.702 1.298 RESID 153 (Y): CB 39.000 39.000 38.622 0.378 RESID 154 (V): CA 67.300 67.300 66.647 0.653 RESID 154 (V): CB 32.700 32.700 31.841 0.859 RESID 155 (W): CA 61.300 61.300 60.615 0.685 RESID 155 (W): CB 28.300 28.300 28.529 -0.229 RESID 156 (R): CA 59.400 59.400 58.095 1.305 RESID 156 (R): CB 30.500 30.500 29.498 1.002 RESID 157 (D): CA 56.400 56.400 56.786 -0.386 RESID 157 (D): CB 41.500 41.500 40.552 0.948 RESID 158 (N): CA 53.900 53.900 53.262 0.638 RESID 158 (N): CB 41.700 41.700 39.346 2.354 RESID 159 (S): CA 60.000 60.000 59.373 0.627 RESID 159 (S): CB 64.300 64.300 62.061 2.239 RESID 160 (G): CA 45.700 45.700 44.561 1.139 RESID 161 (R): CA 56.600 56.600 56.236 0.364 RESID 161 (R): CB 31.100 31.100 30.894 0.206 RESID 162 (R): CA 56.600 56.600 56.036 0.564 RESID 162 (R): CB 31.000 31.000 30.850 0.150 RESID 163 (G): CA 45.800 45.800 45.204 0.596 RESID 164 (G): CA 45.700 45.700 46.010 -0.310 RESID 165 (S): CA 58.800 58.800 57.701 1.099 RESID 165 (S): CB 64.400 64.400 64.074 0.326 RESID 166 (R): CA 56.600 56.600 55.474 1.126 RESID 166 (R): CB 31.100 31.100 31.096 0.004 RESID 167 (L): CA 55.700 55.700 54.577 1.123 RESID 167 (L): CB 42.800 42.800 41.525 1.275 RESID 168 (A): CA 52.600 52.600 52.075 0.525 RESID 168 (A): CB 19.700 19.700 18.813 0.887 N HA C CA CB H RESID 3 (E): ----- ----- ----- 0.276 -0.809 ----- RESID 4 (S): ----- ----- ----- 5.018 -0.501 ----- RESID 5 (W): ----- ----- ----- 1.613 -0.033 ----- RESID 6 (V): ----- ----- ----- 1.951 -0.461 ----- RESID 7 (P): ----- ----- ----- 0.284 0.745 ----- RESID 8 (A): ----- ----- ----- 0.710 0.117 ----- RESID 9 (V): ----- ----- ----- 1.104 0.610 ----- RESID 10 (G): ----- ----- ----- 0.898 ----- ----- RESID 11 (L): ----- ----- ----- 1.081 -1.423 ----- RESID 12 (T): ----- ----- ----- 4.388 -0.457 ----- RESID 13 (L): ----- ----- ----- -0.602 2.241 ----- RESID 14 (V): ----- ----- ----- 0.674 2.236 ----- RESID 15 (P): ----- ----- ----- 1.713 2.575 ----- RESID 16 (S): ----- ----- ----- 1.873 0.946 ----- RESID 17 (L): ----- ----- ----- 1.120 -0.101 ----- RESID 18 (G): ----- ----- ----- -1.516 ----- ----- RESID 19 (G): ----- ----- ----- 0.912 ----- ----- RESID 20 (F): ----- ----- ----- 1.761 -0.465 ----- RESID 21 (M): ----- ----- ----- 2.150 0.803 ----- RESID 22 (G): ----- ----- ----- 2.323 ----- ----- RESID 23 (A): ----- ----- ----- 0.431 0.352 ----- RESID 24 (Y): ----- ----- ----- 0.773 0.858 ----- RESID 25 (F): ----- ----- ----- -0.842 1.226 ----- RESID 26 (V): ----- ----- ----- -1.791 0.986 ----- RESID 27 (R): ----- ----- ----- -1.155 1.076 ----- RESID 28 (G): ----- ----- ----- 1.553 ----- ----- RESID 29 (E): ----- ----- ----- 0.760 1.649 ----- RESID 30 (G): ----- ----- ----- 1.851 ----- ----- RESID 31 (L): ----- ----- ----- 0.757 0.645 ----- RESID 32 (R): ----- ----- ----- 0.960 0.126 ----- RESID 33 (W): ----- ----- ----- 1.478 -1.585 ----- RESID 34 (Y): ----- ----- ----- -0.335 2.229 ----- RESID 35 (A): ----- ----- ----- 1.518 0.141 ----- RESID 36 (G): ----- ----- ----- 0.216 ----- ----- RESID 37 (L): ----- ----- ----- 2.112 -1.237 ----- RESID 38 (Q): ----- ----- ----- 0.784 -0.173 ----- RESID 39 (K): ----- ----- ----- 0.549 -2.115 ----- RESID 40 (P): ----- ----- ----- -0.484 1.684 ----- RESID 41 (S): ----- ----- ----- 1.754 1.296 ----- RESID 42 (W): ----- ----- ----- -2.416 -1.271 ----- RESID 43 (H): ----- ----- ----- 3.564 1.719 ----- RESID 44 (P): ----- ----- ----- -0.308 0.166 ----- RESID 45 (P): ----- ----- ----- -0.411 1.004 ----- RESID 46 (R): ----- ----- ----- 1.457 1.100 ----- RESID 47 (W): ----- ----- ----- 0.510 0.199 ----- RESID 48 (T): ----- ----- ----- -0.733 0.185 ----- RESID 49 (L): ----- ----- ----- 3.191 0.637 ----- RESID 50 (A): ----- ----- ----- 0.342 -0.350 ----- RESID 51 (P): ----- ----- ----- -5.247 0.748 ----- RESID 52 (I): ----- ----- ----- 2.635 1.862 ----- RESID 53 (W): ----- ----- ----- 3.967 1.428 ----- RESID 54 (G): ----- ----- ----- 1.000 ----- ----- RESID 55 (T): ----- ----- ----- 1.279 -0.978 ----- RESID 56 (L): ----- ----- ----- 0.567 0.640 ----- RESID 57 (Y): ----- ----- ----- -0.531 1.039 ----- RESID 58 (S): ----- ----- ----- 0.777 1.149 ----- RESID 59 (A): ----- ----- ----- 1.307 0.344 ----- RESID 60 (M): ----- ----- ----- -0.257 -0.302 ----- RESID 61 (G): ----- ----- ----- 0.895 ----- ----- RESID 62 (Y): ----- ----- ----- 2.465 0.626 ----- RESID 63 (G): ----- ----- ----- 1.862 ----- ----- RESID 64 (S): ----- ----- ----- 0.853 -0.609 ----- RESID 65 (Y): ----- ----- ----- -0.552 -1.054 ----- RESID 66 (I): ----- ----- ----- 0.917 -0.879 ----- RESID 67 (V): ----- ----- ----- 1.271 1.568 ----- RESID 68 (W): ----- ----- ----- 4.071 0.894 ----- RESID 69 (K): ----- ----- ----- 0.854 0.925 ----- RESID 70 (E): ----- ----- ----- 0.420 0.183 ----- RESID 71 (L): ----- ----- ----- -0.082 0.059 ----- RESID 72 (G): ----- ----- ----- 0.945 ----- ----- RESID 73 (G): ----- ----- ----- -2.014 ----- ----- RESID 74 (F): ----- ----- ----- -1.006 -2.143 ----- RESID 75 (T): ----- ----- ----- 0.783 2.153 ----- RESID 76 (E): ----- ----- ----- 1.220 0.261 ----- RESID 77 (D): ----- ----- ----- 0.389 0.553 ----- RESID 78 (A): ----- ----- ----- -1.352 1.399 ----- RESID 79 (M): ----- ----- ----- 1.549 0.908 ----- RESID 80 (V): ----- ----- ----- 0.139 -0.195 ----- RESID 81 (P): ----- ----- ----- 1.140 0.450 ----- RESID 82 (L): ----- ----- ----- -1.815 0.070 ----- RESID 83 (G): ----- ----- ----- 0.833 ----- ----- RESID 84 (L): ----- ----- ----- 1.946 0.254 ----- RESID 85 (Y): ----- ----- ----- -0.099 1.033 ----- RESID 86 (T): ----- ----- ----- 1.487 -0.785 ----- RESID 87 (G): ----- ----- ----- 1.268 ----- ----- RESID 88 (Q): ----- ----- ----- -0.085 0.695 ----- RESID 89 (L): ----- ----- ----- -0.313 0.768 ----- RESID 90 (A): ----- ----- ----- 0.603 -0.122 ----- RESID 91 (L): ----- ----- ----- 0.189 0.355 ----- RESID 92 (N): ----- ----- ----- 3.580 0.133 ----- RESID 93 (W): ----- ----- ----- -0.996 0.188 ----- RESID 94 (A): ----- ----- ----- 1.171 1.887 ----- RESID 95 (W): ----- ----- ----- 9.050 0.619 ----- RESID 97 (P): ----- ----- ----- 3.105 0.868 ----- RESID 98 (I): ----- ----- ----- 5.963 2.777 ----- RESID 99 (F): ----- ----- ----- 0.371 1.475 ----- RESID 100 (F): ----- ----- ----- 1.005 1.758 ----- RESID 101 (G): ----- ----- ----- 0.992 ----- ----- RESID 102 (A): ----- ----- ----- -1.261 -0.068 ----- RESID 103 (R): ----- ----- ----- -1.563 0.325 ----- RESID 104 (Q): ----- ----- ----- -0.677 -1.539 ----- RESID 105 (M): ----- ----- ----- 2.518 4.389 ----- RESID 106 (G): ----- ----- ----- 0.239 ----- ----- RESID 107 (W): ----- ----- ----- 2.917 2.852 ----- RESID 108 (A): ----- ----- ----- 1.455 1.592 ----- RESID 109 (L): ----- ----- ----- 1.032 0.503 ----- RESID 110 (A): ----- ----- ----- 0.611 1.576 ----- RESID 111 (D): ----- ----- ----- 2.059 -1.452 ----- RESID 112 (L): ----- ----- ----- 0.510 -0.120 ----- RESID 113 (L): ----- ----- ----- 0.612 0.176 ----- RESID 114 (L): ----- ----- ----- 0.676 1.635 ----- RESID 115 (V): ----- ----- ----- 0.554 0.576 ----- RESID 116 (S): ----- ----- ----- 3.041 -0.180 ----- RESID 117 (G): ----- ----- ----- 0.887 ----- ----- RESID 118 (V): ----- ----- ----- 1.808 -0.557 ----- RESID 119 (A): ----- ----- ----- 1.044 0.040 ----- RESID 120 (T): ----- ----- ----- 2.179 -0.914 ----- RESID 121 (A): ----- ----- ----- 1.113 0.063 ----- RESID 122 (T): ----- ----- ----- 2.722 0.104 ----- RESID 123 (T): ----- ----- ----- 3.085 0.144 ----- RESID 124 (L): ----- ----- ----- 2.235 0.395 ----- RESID 125 (A): ----- ----- ----- 1.649 -0.355 ----- RESID 126 (W): ----- ----- ----- 2.794 0.370 ----- RESID 127 (H): ----- ----- ----- 3.634 1.270 ----- RESID 128 (R): ----- ----- ----- -0.308 0.794 ----- RESID 129 (V): ----- ----- ----- -0.490 1.444 ----- RESID 130 (S): ----- ----- ----- 0.650 -0.430 ----- RESID 131 (P): ----- ----- ----- -0.650 1.450 ----- RESID 132 (P): ----- ----- ----- 2.099 1.322 ----- RESID 133 (A): ----- ----- ----- 0.424 1.147 ----- RESID 134 (A): ----- ----- ----- 1.708 0.591 ----- RESID 135 (R): ----- ----- ----- 0.189 0.142 ----- RESID 136 (L): ----- ----- ----- 0.586 -1.194 ----- RESID 137 (L): ----- ----- ----- -1.379 -0.545 ----- RESID 138 (Y): ----- ----- ----- -1.774 7.433 ----- RESID 139 (P): ----- ----- ----- 1.900 1.153 ----- RESID 140 (Y): ----- ----- ----- 0.529 0.544 ----- RESID 141 (L): ----- ----- ----- 1.032 1.167 ----- RESID 142 (A): ----- ----- ----- 0.284 0.443 ----- RESID 143 (W): ----- ----- ----- 0.787 0.812 ----- RESID 144 (L): ----- ----- ----- 0.593 0.587 ----- RESID 145 (A): ----- ----- ----- 1.486 -0.271 ----- RESID 146 (F): ----- ----- ----- -0.079 0.272 ----- RESID 147 (A): ----- ----- ----- 0.014 0.106 ----- RESID 148 (T): ----- ----- ----- 1.446 -0.506 ----- RESID 149 (V): ----- ----- ----- 1.985 0.467 ----- RESID 150 (L): ----- ----- ----- 0.307 0.406 ----- RESID 151 (N): ----- ----- ----- -0.085 2.498 ----- RESID 152 (Y): ----- ----- ----- 1.242 -0.603 ----- RESID 153 (Y): ----- ----- ----- 1.298 0.378 ----- RESID 154 (V): ----- ----- ----- 0.653 0.859 ----- RESID 155 (W): ----- ----- ----- 0.685 -0.229 ----- RESID 156 (R): ----- ----- ----- 1.305 1.002 ----- RESID 157 (D): ----- ----- ----- -0.386 0.948 ----- RESID 158 (N): ----- ----- ----- 0.638 2.354 ----- RESID 159 (S): ----- ----- ----- 0.627 2.239 ----- RESID 160 (G): ----- ----- ----- 1.139 ----- ----- RESID 161 (R): ----- ----- ----- 0.364 0.206 ----- RESID 162 (R): ----- ----- ----- 0.564 0.150 ----- RESID 163 (G): ----- ----- ----- 0.596 ----- ----- RESID 164 (G): ----- ----- ----- -0.310 ----- ----- RESID 165 (S): ----- ----- ----- 1.099 0.326 ----- RESID 166 (R): ----- ----- ----- 1.126 0.004 ----- RESID 167 (L): ----- ----- ----- 1.123 1.275 ----- RESID 168 (A): ----- ----- ----- 0.525 0.887 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.879 ppm Count: 166 Average Difference: -0.870 +/- 1.670 ppm DATA CS_STAT_INFO CB RMS: 1.296 ppm Count: 146 Average Difference: -0.560 +/- 1.173 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 55.800 55.800 62.913 -7.113 RESID 2 (P): CB 33.900 33.900 32.324 1.576 RESID 3 (E): CA 56.800 56.800 56.561 0.239 RESID 3 (E): CB 28.900 28.900 30.478 -1.578 RESID 4 (S): CA 63.600 63.600 58.093 5.507 RESID 4 (S): CB 62.300 62.300 63.416 -1.116 RESID 5 (W): CA 59.000 59.000 57.507 1.494 RESID 5 (W): CB 30.100 30.100 30.448 -0.348 RESID 6 (V): CA 69.400 69.400 67.133 2.267 RESID 6 (V): CB 29.400 29.400 30.309 -0.909 RESID 7 (P): CA 66.500 66.500 66.094 0.406 RESID 7 (P): CB 31.100 31.100 30.509 0.591 RESID 8 (A): CA 55.600 55.600 55.143 0.457 RESID 8 (A): CB 18.400 18.400 18.499 -0.099 RESID 9 (V): CA 66.800 66.800 66.624 0.176 RESID 9 (V): CB 32.400 32.400 31.436 0.964 RESID 10 (G): CA 48.300 48.300 47.335 0.965 RESID 11 (L): CA 58.600 58.600 57.911 0.689 RESID 11 (L): CB 40.400 40.400 41.819 -1.419 RESID 12 (T): CA 68.500 68.500 64.194 4.306 RESID 12 (T): CB 68.600 68.600 69.353 -0.753 RESID 13 (L): CA 56.800 56.800 57.052 -0.252 RESID 13 (L): CB 44.000 44.000 41.807 2.193 RESID 14 (V): CA 69.100 69.100 68.874 0.226 RESID 14 (V): CB 31.100 31.100 29.316 1.784 RESID 15 (P): CA 67.500 67.500 64.724 2.776 RESID 15 (P): CB 32.300 32.300 30.136 2.164 RESID 16 (S): CA 62.900 62.900 60.927 1.973 RESID 16 (S): CB 63.500 63.500 62.975 0.525 RESID 17 (L): CA 58.800 58.800 57.564 1.236 RESID 17 (L): CB 41.400 41.400 41.813 -0.413 RESID 18 (G): CA 45.200 45.200 46.858 -1.657 RESID 19 (G): CA 47.500 47.500 46.619 0.881 RESID 20 (F): CA 62.200 62.200 60.406 1.794 RESID 20 (F): CB 39.000 39.000 39.617 -0.617 RESID 21 (M): CA 59.200 59.200 58.537 0.663 RESID 21 (M): CB 32.900 32.900 32.468 0.432 RESID 22 (G): CA 48.200 48.200 46.013 2.187 RESID 23 (A): CA 55.100 55.100 54.563 0.537 RESID 23 (A): CB 18.700 18.700 18.337 0.363 RESID 24 (Y): CA 62.200 62.200 61.119 1.081 RESID 24 (Y): CB 39.000 39.000 38.012 0.988 RESID 25 (F): CA 60.600 60.600 61.328 -0.728 RESID 25 (F): CB 40.100 40.100 39.316 0.784 RESID 26 (V): CA 63.700 63.700 64.615 -0.915 RESID 26 (V): CB 32.300 32.300 31.667 0.633 RESID 27 (R): CA 57.300 57.300 58.981 -1.681 RESID 27 (R): CB 31.200 31.200 30.070 1.130 RESID 28 (G): CA 46.900 46.900 45.254 1.647 RESID 29 (E): CA 59.500 59.500 58.458 1.042 RESID 29 (E): CB 30.200 30.200 28.418 1.782 RESID 30 (G): CA 48.700 48.700 46.851 1.849 RESID 31 (L): CA 58.400 58.400 57.405 0.995 RESID 31 (L): CB 42.200 42.200 41.629 0.571 RESID 32 (R): CA 60.200 60.200 58.476 1.724 RESID 32 (R): CB 30.600 30.600 30.221 0.379 RESID 33 (W): CA 61.000 61.000 59.785 1.215 RESID 33 (W): CB 27.900 27.900 29.157 -1.258 RESID 34 (Y): CA 61.000 61.000 61.371 -0.371 RESID 34 (Y): CB 40.300 40.300 38.303 1.997 RESID 35 (A): CA 55.300 55.300 53.958 1.342 RESID 35 (A): CB 18.600 18.600 18.568 0.032 RESID 36 (G): CA 45.500 45.500 45.231 0.269 RESID 37 (L): CA 54.500 54.500 52.588 1.912 RESID 37 (L): CB 41.700 41.700 42.765 -1.065 RESID 38 (Q): CA 57.100 57.100 56.236 0.864 RESID 38 (Q): CB 28.700 28.700 28.479 0.221 RESID 39 (K): CA 53.700 53.700 52.913 0.786 RESID 39 (K): CB 32.800 32.800 35.124 -2.324 RESID 40 (P): CA 62.300 62.300 62.926 -0.626 RESID 40 (P): CB 31.600 31.600 31.202 0.398 RESID 41 (S): CA 61.200 61.200 60.053 1.147 RESID 41 (S): CB 63.700 63.700 62.682 1.018 RESID 42 (W): CA 53.600 53.600 56.337 -2.737 RESID 42 (W): CB 27.800 27.800 29.091 -1.292 RESID 43 (H): CA 56.200 56.200 52.077 4.123 RESID 43 (H): CB 29.600 29.600 27.611 1.989 RESID 44 (P): CA 61.900 61.900 63.018 -1.118 RESID 44 (P): CB 31.300 31.300 31.163 0.136 RESID 45 (P): CA 62.700 62.700 62.552 0.148 RESID 45 (P): CB 33.300 33.300 32.914 0.386 RESID 46 (R): CA 60.700 60.700 59.114 1.586 RESID 46 (R): CB 30.500 30.500 29.350 1.150 RESID 47 (W): CA 58.900 58.900 59.666 -0.766 RESID 47 (W): CB 28.500 28.500 28.215 0.285 RESID 48 (T): CA 63.800 63.800 62.371 1.429 RESID 48 (T): CB 70.000 70.000 68.505 1.495 RESID 49 (L): CA 59.200 59.200 55.998 3.202 RESID 49 (L): CB 42.100 42.100 41.458 0.642 RESID 50 (A): CA 57.100 57.100 56.635 0.465 RESID 50 (A): CB 16.000 16.000 16.355 -0.354 RESID 51 (P): CA 59.300 59.300 64.498 -5.198 RESID 51 (P): CB 31.100 31.100 30.311 0.788 RESID 52 (I): CA 66.900 66.900 64.284 2.616 RESID 52 (I): CB 37.800 37.800 35.925 1.875 RESID 53 (W): CA 62.200 62.200 58.307 3.893 RESID 53 (W): CB 30.500 30.500 29.070 1.429 RESID 54 (G): CA 48.200 48.200 47.200 1.000 RESID 55 (T): CA 68.700 68.700 67.136 1.564 RESID 55 (T): CB 67.800 67.800 68.791 -0.991 RESID 56 (L): CA 58.700 58.700 57.946 0.754 RESID 56 (L): CB 42.000 42.000 41.424 0.576 RESID 57 (Y): CA 60.100 60.100 59.650 0.450 RESID 57 (Y): CB 38.600 38.600 37.665 0.935 RESID 58 (S): CA 62.800 62.800 61.599 1.201 RESID 58 (S): CB 63.200 63.200 62.697 0.503 RESID 59 (A): CA 56.200 56.200 55.072 1.128 RESID 59 (A): CB 18.500 18.500 18.107 0.393 RESID 60 (M): CA 59.400 59.400 59.593 -0.193 RESID 60 (M): CB 32.300 32.300 32.759 -0.459 RESID 61 (G): CA 48.400 48.400 47.288 1.112 RESID 62 (Y): CA 62.500 62.500 59.688 2.812 RESID 62 (Y): CB 38.500 38.500 37.908 0.592 RESID 63 (G): CA 48.900 48.900 47.449 1.451 RESID 64 (S): CA 62.400 62.400 60.953 1.447 RESID 64 (S): CB 62.400 62.400 62.074 0.326 RESID 65 (Y): CA 60.700 60.700 60.752 -0.052 RESID 65 (Y): CB 37.000 37.000 38.102 -1.102 RESID 66 (I): CA 65.600 65.600 64.478 1.122 RESID 66 (I): CB 37.000 37.000 37.431 -0.431 RESID 67 (V): CA 67.900 67.900 67.114 0.786 RESID 67 (V): CB 31.500 31.500 30.225 1.275 RESID 68 (W): CA 62.300 62.300 57.786 4.514 RESID 68 (W): CB 29.300 29.300 28.466 0.834 RESID 69 (K): CA 59.400 59.400 58.358 1.042 RESID 69 (K): CB 32.200 32.200 31.322 0.878 RESID 70 (E): CA 58.800 58.800 58.425 0.375 RESID 70 (E): CB 29.600 29.600 29.704 -0.104 RESID 71 (L): CA 55.300 55.300 55.243 0.057 RESID 71 (L): CB 42.200 42.200 41.731 0.469 RESID 72 (G): CA 45.600 45.600 44.666 0.934 RESID 73 (G): CA 42.900 42.900 44.874 -1.974 RESID 74 (F): CA 57.400 57.400 58.617 -1.217 RESID 74 (F): CB 37.600 37.600 39.649 -2.049 RESID 75 (T): CA 60.300 60.300 59.595 0.705 RESID 75 (T): CB 72.200 72.200 70.277 1.923 RESID 76 (E): CA 60.800 60.800 60.175 0.625 RESID 76 (E): CB 29.600 29.600 29.317 0.283 RESID 77 (D): CA 56.800 56.800 55.899 0.901 RESID 77 (D): CB 41.400 41.400 40.770 0.630 RESID 78 (A): CA 52.800 52.800 54.258 -1.458 RESID 78 (A): CB 20.600 20.600 19.403 1.197 RESID 79 (M): CA 60.700 60.700 59.110 1.590 RESID 79 (M): CB 33.300 33.300 32.416 0.884 RESID 80 (V): CA 68.800 68.800 68.722 0.078 RESID 80 (V): CB 29.400 29.400 29.713 -0.313 RESID 81 (P): CA 67.400 67.400 66.221 1.179 RESID 81 (P): CB 32.200 32.200 31.892 0.308 RESID 82 (L): CA 56.800 56.800 58.527 -1.727 RESID 82 (L): CB 41.500 41.500 41.586 -0.086 RESID 83 (G): CA 48.200 48.200 47.196 1.004 RESID 84 (L): CA 59.000 59.000 57.347 1.653 RESID 84 (L): CB 42.100 42.100 41.886 0.214 RESID 85 (Y): CA 61.600 61.600 61.478 0.122 RESID 85 (Y): CB 39.600 39.600 38.433 1.167 RESID 86 (T): CA 68.000 68.000 67.059 0.941 RESID 86 (T): CB 67.800 67.800 68.374 -0.574 RESID 87 (G): CA 47.900 47.900 46.691 1.209 RESID 88 (Q): CA 58.700 58.700 58.553 0.146 RESID 88 (Q): CB 29.100 29.100 28.375 0.725 RESID 89 (L): CA 57.800 57.800 58.158 -0.358 RESID 89 (L): CB 41.900 41.900 41.163 0.738 RESID 90 (A): CA 55.600 55.600 54.949 0.651 RESID 90 (A): CB 17.900 17.900 18.001 -0.101 RESID 91 (L): CA 58.000 58.000 57.717 0.283 RESID 91 (L): CB 42.200 42.200 41.865 0.335 RESID 92 (N): CA 59.000 59.000 54.918 4.082 RESID 92 (N): CB 39.300 39.300 39.130 0.170 RESID 93 (W): CA 57.400 57.400 58.415 -1.015 RESID 93 (W): CB 29.700 29.700 29.499 0.201 RESID 94 (A): CA 53.600 53.600 52.754 0.846 RESID 94 (A): CB 18.800 18.800 16.999 1.801 RESID 95 (W): CA 65.900 65.900 56.728 9.172 RESID 95 (W): CB 28.700 28.700 27.999 0.701 RESID 97 (P): CA 67.500 67.500 64.905 2.595 RESID 97 (P): CB 32.100 32.100 31.095 1.005 RESID 98 (I): CA 66.600 66.600 61.305 5.295 RESID 98 (I): CB 39.500 39.500 36.657 2.843 RESID 99 (F): CA 62.300 62.300 61.775 0.525 RESID 99 (F): CB 39.700 39.700 38.620 1.080 RESID 100 (F): CA 61.200 61.200 59.405 1.795 RESID 100 (F): CB 39.400 39.400 37.764 1.636 RESID 101 (G): CA 47.600 47.600 46.337 1.263 RESID 102 (A): CA 52.000 52.000 52.998 -0.998 RESID 102 (A): CB 18.600 18.600 17.707 0.893 RESID 103 (R): CA 55.600 55.600 57.126 -1.526 RESID 103 (R): CB 31.000 31.000 30.131 0.869 RESID 104 (Q): CA 53.300 53.300 53.860 -0.560 RESID 104 (Q): CB 29.200 29.200 30.790 -1.590 RESID 105 (M): CA 60.600 60.600 57.121 3.478 RESID 105 (M): CB 36.100 36.100 31.502 4.598 RESID 106 (G): CA 46.500 46.500 46.024 0.476 RESID 107 (W): CA 59.800 59.800 57.145 2.655 RESID 107 (W): CB 30.200 30.200 27.419 2.781 RESID 108 (A): CA 55.700 55.700 54.059 1.641 RESID 108 (A): CB 19.300 19.300 18.044 1.256 RESID 109 (L): CA 58.700 58.700 57.690 1.010 RESID 109 (L): CB 41.900 41.900 41.325 0.575 RESID 110 (A): CA 56.000 56.000 55.150 0.850 RESID 110 (A): CB 18.700 18.700 17.147 1.553 RESID 111 (D): CA 58.400 58.400 56.323 2.077 RESID 111 (D): CB 38.400 38.400 39.833 -1.433 RESID 112 (L): CA 58.600 58.600 57.815 0.785 RESID 112 (L): CB 41.700 41.700 41.702 -0.002 RESID 113 (L): CA 58.900 58.900 58.042 0.858 RESID 113 (L): CB 42.100 42.100 41.768 0.332 RESID 114 (L): CA 58.800 58.800 58.080 0.721 RESID 114 (L): CB 42.100 42.100 40.311 1.789 RESID 115 (V): CA 68.000 68.000 67.096 0.904 RESID 115 (V): CB 32.200 32.200 30.753 1.447 RESID 116 (S): CA 63.900 63.900 60.897 3.003 RESID 116 (S): CB 63.000 63.000 62.940 0.060 RESID 117 (G): CA 48.000 48.000 47.115 0.885 RESID 118 (V): CA 67.200 67.200 64.853 2.347 RESID 118 (V): CB 31.700 31.700 31.634 0.066 RESID 119 (A): CA 56.600 56.600 55.590 1.010 RESID 119 (A): CB 18.500 18.500 18.516 -0.016 RESID 120 (T): CA 69.400 69.400 67.305 2.095 RESID 120 (T): CB 67.600 67.600 68.596 -0.996 RESID 121 (A): CA 56.200 56.200 55.193 1.007 RESID 121 (A): CB 18.200 18.200 18.215 -0.015 RESID 122 (T): CA 68.200 68.200 65.465 2.735 RESID 122 (T): CB 68.400 68.400 67.780 0.620 RESID 123 (T): CA 68.700 68.700 65.322 3.378 RESID 123 (T): CB 68.800 68.800 68.934 -0.134 RESID 124 (L): CA 59.000 59.000 56.845 2.155 RESID 124 (L): CB 42.100 42.100 41.461 0.639 RESID 125 (A): CA 55.500 55.500 54.326 1.174 RESID 125 (A): CB 18.800 18.800 18.572 0.228 RESID 126 (W): CA 60.600 60.600 58.158 2.442 RESID 126 (W): CB 29.200 29.200 28.917 0.283 RESID 127 (H): CA 61.900 61.900 58.630 3.270 RESID 127 (H): CB 30.700 30.700 29.489 1.211 RESID 128 (R): CA 58.500 58.500 58.711 -0.211 RESID 128 (R): CB 30.800 30.800 30.199 0.601 RESID 129 (V): CA 63.900 63.900 63.985 -0.085 RESID 129 (V): CB 34.200 34.200 32.773 1.427 RESID 130 (S): CA 55.500 55.500 55.881 -0.381 RESID 130 (S): CB 63.400 63.400 64.224 -0.824 RESID 131 (P): CA 63.800 63.800 64.455 -0.655 RESID 131 (P): CB 32.300 32.300 30.679 1.621 RESID 132 (P): CA 67.400 67.400 64.908 2.492 RESID 132 (P): CB 32.400 32.400 31.098 1.302 RESID 133 (A): CA 55.400 55.400 54.874 0.526 RESID 133 (A): CB 19.200 19.200 17.779 1.421 RESID 134 (A): CA 55.800 55.800 54.178 1.622 RESID 134 (A): CB 18.600 18.600 17.901 0.699 RESID 135 (R): CA 58.600 58.600 58.112 0.487 RESID 135 (R): CB 30.500 30.500 30.354 0.146 RESID 136 (L): CA 57.600 57.600 56.997 0.603 RESID 136 (L): CB 41.200 41.200 42.273 -1.073 RESID 137 (L): CA 55.000 55.000 56.349 -1.349 RESID 137 (L): CB 42.200 42.200 42.968 -0.768 RESID 138 (Y): CA 60.500 60.500 62.476 -1.976 RESID 138 (Y): CB 42.700 42.700 35.192 7.508 RESID 139 (P): CA 65.900 65.900 64.383 1.517 RESID 139 (P): CB 31.000 31.000 30.013 0.987 RESID 140 (Y): CA 58.800 58.800 58.264 0.536 RESID 140 (Y): CB 38.200 38.200 37.922 0.278 RESID 141 (L): CA 58.500 58.500 57.290 1.210 RESID 141 (L): CB 41.600 41.600 40.209 1.391 RESID 142 (A): CA 55.600 55.600 55.064 0.536 RESID 142 (A): CB 18.400 18.400 18.120 0.280 RESID 143 (W): CA 60.300 60.300 59.512 0.788 RESID 143 (W): CB 30.300 30.300 29.278 1.022 RESID 144 (L): CA 58.100 58.100 57.414 0.686 RESID 144 (L): CB 41.500 41.500 40.837 0.662 RESID 145 (A): CA 56.200 56.200 54.659 1.541 RESID 145 (A): CB 17.700 17.700 17.992 -0.292 RESID 146 (F): CA 61.100 61.100 61.868 -0.768 RESID 146 (F): CB 39.400 39.400 39.144 0.256 RESID 147 (A): CA 55.100 55.100 55.008 0.092 RESID 147 (A): CB 17.800 17.800 17.662 0.138 RESID 148 (T): CA 68.400 68.400 66.479 1.921 RESID 148 (T): CB 68.100 68.100 68.537 -0.437 RESID 149 (V): CA 68.000 68.000 66.174 1.826 RESID 149 (V): CB 31.700 31.700 31.295 0.405 RESID 150 (L): CA 59.400 59.400 58.965 0.435 RESID 150 (L): CB 42.100 42.100 41.678 0.422 RESID 151 (N): CA 56.500 56.500 56.358 0.142 RESID 151 (N): CB 40.700 40.700 37.470 3.230 RESID 152 (Y): CA 63.500 63.500 62.141 1.359 RESID 152 (Y): CB 37.900 37.900 38.243 -0.343 RESID 153 (Y): CA 64.000 64.000 61.668 2.332 RESID 153 (Y): CB 39.000 39.000 38.515 0.485 RESID 154 (V): CA 67.300 67.300 66.844 0.456 RESID 154 (V): CB 32.700 32.700 30.985 1.715 RESID 155 (W): CA 61.300 61.300 61.473 -0.173 RESID 155 (W): CB 28.300 28.300 28.217 0.083 RESID 156 (R): CA 59.400 59.400 57.934 1.466 RESID 156 (R): CB 30.500 30.500 29.532 0.968 RESID 157 (D): CA 56.400 56.400 56.773 -0.373 RESID 157 (D): CB 41.500 41.500 40.569 0.931 RESID 158 (N): CA 53.900 53.900 54.992 -1.092 RESID 158 (N): CB 41.700 41.700 39.411 2.288 RESID 159 (S): CA 60.000 60.000 57.582 2.418 RESID 159 (S): CB 64.300 64.300 62.028 2.272 RESID 160 (G): CA 45.700 45.700 44.614 1.086 RESID 161 (R): CA 56.600 56.600 57.136 -0.536 RESID 161 (R): CB 31.100 31.100 30.198 0.902 RESID 162 (R): CA 56.600 56.600 56.847 -0.247 RESID 162 (R): CB 31.000 31.000 29.323 1.677 RESID 163 (G): CA 45.800 45.800 44.812 0.988 RESID 164 (G): CA 45.700 45.700 44.752 0.949 RESID 165 (S): CA 58.800 58.800 58.310 0.490 RESID 165 (S): CB 64.400 64.400 62.847 1.553 RESID 166 (R): CA 56.600 56.600 57.350 -0.750 RESID 166 (R): CB 31.100 31.100 29.849 1.251 RESID 167 (L): CA 55.700 55.700 54.922 0.778 RESID 167 (L): CB 42.800 42.800 42.037 0.763 RESID 168 (A): CA 52.600 52.600 51.613 0.987 RESID 168 (A): CB 19.700 19.700 17.813 1.887 N HA C CA CB H RESID 3 (E): ----- ----- ----- 0.239 -1.578 ----- RESID 4 (S): ----- ----- ----- 5.507 -1.116 ----- RESID 5 (W): ----- ----- ----- 1.494 -0.348 ----- RESID 6 (V): ----- ----- ----- 2.267 -0.909 ----- RESID 7 (P): ----- ----- ----- 0.406 0.591 ----- RESID 8 (A): ----- ----- ----- 0.457 -0.099 ----- RESID 9 (V): ----- ----- ----- 0.176 0.964 ----- RESID 10 (G): ----- ----- ----- 0.965 ----- ----- RESID 11 (L): ----- ----- ----- 0.689 -1.419 ----- RESID 12 (T): ----- ----- ----- 4.306 -0.753 ----- RESID 13 (L): ----- ----- ----- -0.252 2.193 ----- RESID 14 (V): ----- ----- ----- 0.226 1.784 ----- RESID 15 (P): ----- ----- ----- 2.776 2.164 ----- RESID 16 (S): ----- ----- ----- 1.973 0.525 ----- RESID 17 (L): ----- ----- ----- 1.236 -0.413 ----- RESID 18 (G): ----- ----- ----- -1.657 ----- ----- RESID 19 (G): ----- ----- ----- 0.881 ----- ----- RESID 20 (F): ----- ----- ----- 1.794 -0.617 ----- RESID 21 (M): ----- ----- ----- 0.663 0.432 ----- RESID 22 (G): ----- ----- ----- 2.187 ----- ----- RESID 23 (A): ----- ----- ----- 0.537 0.363 ----- RESID 24 (Y): ----- ----- ----- 1.081 0.988 ----- RESID 25 (F): ----- ----- ----- -0.728 0.784 ----- RESID 26 (V): ----- ----- ----- -0.915 0.633 ----- RESID 27 (R): ----- ----- ----- -1.681 1.130 ----- RESID 28 (G): ----- ----- ----- 1.647 ----- ----- RESID 29 (E): ----- ----- ----- 1.042 1.782 ----- RESID 30 (G): ----- ----- ----- 1.849 ----- ----- RESID 31 (L): ----- ----- ----- 0.995 0.571 ----- RESID 32 (R): ----- ----- ----- 1.724 0.379 ----- RESID 33 (W): ----- ----- ----- 1.215 -1.258 ----- RESID 34 (Y): ----- ----- ----- -0.371 1.997 ----- RESID 35 (A): ----- ----- ----- 1.342 0.032 ----- RESID 36 (G): ----- ----- ----- 0.269 ----- ----- RESID 37 (L): ----- ----- ----- 1.912 -1.065 ----- RESID 38 (Q): ----- ----- ----- 0.864 0.221 ----- RESID 39 (K): ----- ----- ----- 0.786 -2.324 ----- RESID 40 (P): ----- ----- ----- -0.626 0.398 ----- RESID 41 (S): ----- ----- ----- 1.147 1.018 ----- RESID 42 (W): ----- ----- ----- -2.737 -1.292 ----- RESID 43 (H): ----- ----- ----- 4.123 1.989 ----- RESID 44 (P): ----- ----- ----- -1.118 0.136 ----- RESID 45 (P): ----- ----- ----- 0.148 0.386 ----- RESID 46 (R): ----- ----- ----- 1.586 1.150 ----- RESID 47 (W): ----- ----- ----- -0.766 0.285 ----- RESID 48 (T): ----- ----- ----- 1.429 1.495 ----- RESID 49 (L): ----- ----- ----- 3.202 0.642 ----- RESID 50 (A): ----- ----- ----- 0.465 -0.354 ----- RESID 51 (P): ----- ----- ----- -5.198 0.788 ----- RESID 52 (I): ----- ----- ----- 2.616 1.875 ----- RESID 53 (W): ----- ----- ----- 3.893 1.429 ----- RESID 54 (G): ----- ----- ----- 1.000 ----- ----- RESID 55 (T): ----- ----- ----- 1.564 -0.991 ----- RESID 56 (L): ----- ----- ----- 0.754 0.576 ----- RESID 57 (Y): ----- ----- ----- 0.450 0.935 ----- RESID 58 (S): ----- ----- ----- 1.201 0.503 ----- RESID 59 (A): ----- ----- ----- 1.128 0.393 ----- RESID 60 (M): ----- ----- ----- -0.193 -0.459 ----- RESID 61 (G): ----- ----- ----- 1.112 ----- ----- RESID 62 (Y): ----- ----- ----- 2.812 0.592 ----- RESID 63 (G): ----- ----- ----- 1.451 ----- ----- RESID 64 (S): ----- ----- ----- 1.447 0.326 ----- RESID 65 (Y): ----- ----- ----- -0.052 -1.102 ----- RESID 66 (I): ----- ----- ----- 1.122 -0.431 ----- RESID 67 (V): ----- ----- ----- 0.786 1.275 ----- RESID 68 (W): ----- ----- ----- 4.514 0.834 ----- RESID 69 (K): ----- ----- ----- 1.042 0.878 ----- RESID 70 (E): ----- ----- ----- 0.375 -0.104 ----- RESID 71 (L): ----- ----- ----- 0.057 0.469 ----- RESID 72 (G): ----- ----- ----- 0.934 ----- ----- RESID 73 (G): ----- ----- ----- -1.974 ----- ----- RESID 74 (F): ----- ----- ----- -1.217 -2.049 ----- RESID 75 (T): ----- ----- ----- 0.705 1.923 ----- RESID 76 (E): ----- ----- ----- 0.625 0.283 ----- RESID 77 (D): ----- ----- ----- 0.901 0.630 ----- RESID 78 (A): ----- ----- ----- -1.458 1.197 ----- RESID 79 (M): ----- ----- ----- 1.590 0.884 ----- RESID 80 (V): ----- ----- ----- 0.078 -0.313 ----- RESID 81 (P): ----- ----- ----- 1.179 0.308 ----- RESID 82 (L): ----- ----- ----- -1.727 -0.086 ----- RESID 83 (G): ----- ----- ----- 1.004 ----- ----- RESID 84 (L): ----- ----- ----- 1.653 0.214 ----- RESID 85 (Y): ----- ----- ----- 0.122 1.167 ----- RESID 86 (T): ----- ----- ----- 0.941 -0.574 ----- RESID 87 (G): ----- ----- ----- 1.209 ----- ----- RESID 88 (Q): ----- ----- ----- 0.146 0.725 ----- RESID 89 (L): ----- ----- ----- -0.358 0.738 ----- RESID 90 (A): ----- ----- ----- 0.651 -0.101 ----- RESID 91 (L): ----- ----- ----- 0.283 0.335 ----- RESID 92 (N): ----- ----- ----- 4.082 0.170 ----- RESID 93 (W): ----- ----- ----- -1.015 0.201 ----- RESID 94 (A): ----- ----- ----- 0.846 1.801 ----- RESID 95 (W): ----- ----- ----- 9.172 0.701 ----- RESID 97 (P): ----- ----- ----- 2.595 1.005 ----- RESID 98 (I): ----- ----- ----- 5.295 2.843 ----- RESID 99 (F): ----- ----- ----- 0.525 1.080 ----- RESID 100 (F): ----- ----- ----- 1.795 1.636 ----- RESID 101 (G): ----- ----- ----- 1.263 ----- ----- RESID 102 (A): ----- ----- ----- -0.998 0.893 ----- RESID 103 (R): ----- ----- ----- -1.526 0.869 ----- RESID 104 (Q): ----- ----- ----- -0.560 -1.590 ----- RESID 105 (M): ----- ----- ----- 3.478 4.598 ----- RESID 106 (G): ----- ----- ----- 0.476 ----- ----- RESID 107 (W): ----- ----- ----- 2.655 2.781 ----- RESID 108 (A): ----- ----- ----- 1.641 1.256 ----- RESID 109 (L): ----- ----- ----- 1.010 0.575 ----- RESID 110 (A): ----- ----- ----- 0.850 1.553 ----- RESID 111 (D): ----- ----- ----- 2.077 -1.433 ----- RESID 112 (L): ----- ----- ----- 0.785 -0.002 ----- RESID 113 (L): ----- ----- ----- 0.858 0.332 ----- RESID 114 (L): ----- ----- ----- 0.721 1.789 ----- RESID 115 (V): ----- ----- ----- 0.904 1.447 ----- RESID 116 (S): ----- ----- ----- 3.003 0.060 ----- RESID 117 (G): ----- ----- ----- 0.885 ----- ----- RESID 118 (V): ----- ----- ----- 2.347 0.066 ----- RESID 119 (A): ----- ----- ----- 1.010 -0.016 ----- RESID 120 (T): ----- ----- ----- 2.095 -0.996 ----- RESID 121 (A): ----- ----- ----- 1.007 -0.015 ----- RESID 122 (T): ----- ----- ----- 2.735 0.620 ----- RESID 123 (T): ----- ----- ----- 3.378 -0.134 ----- RESID 124 (L): ----- ----- ----- 2.155 0.639 ----- RESID 125 (A): ----- ----- ----- 1.174 0.228 ----- RESID 126 (W): ----- ----- ----- 2.442 0.283 ----- RESID 127 (H): ----- ----- ----- 3.270 1.211 ----- RESID 128 (R): ----- ----- ----- -0.211 0.601 ----- RESID 129 (V): ----- ----- ----- -0.085 1.427 ----- RESID 130 (S): ----- ----- ----- -0.381 -0.824 ----- RESID 131 (P): ----- ----- ----- -0.655 1.621 ----- RESID 132 (P): ----- ----- ----- 2.492 1.302 ----- RESID 133 (A): ----- ----- ----- 0.526 1.421 ----- RESID 134 (A): ----- ----- ----- 1.622 0.699 ----- RESID 135 (R): ----- ----- ----- 0.487 0.146 ----- RESID 136 (L): ----- ----- ----- 0.603 -1.073 ----- RESID 137 (L): ----- ----- ----- -1.349 -0.768 ----- RESID 138 (Y): ----- ----- ----- -1.976 7.508 ----- RESID 139 (P): ----- ----- ----- 1.517 0.987 ----- RESID 140 (Y): ----- ----- ----- 0.536 0.278 ----- RESID 141 (L): ----- ----- ----- 1.210 1.391 ----- RESID 142 (A): ----- ----- ----- 0.536 0.280 ----- RESID 143 (W): ----- ----- ----- 0.788 1.022 ----- RESID 144 (L): ----- ----- ----- 0.686 0.662 ----- RESID 145 (A): ----- ----- ----- 1.541 -0.292 ----- RESID 146 (F): ----- ----- ----- -0.768 0.256 ----- RESID 147 (A): ----- ----- ----- 0.092 0.138 ----- RESID 148 (T): ----- ----- ----- 1.921 -0.437 ----- RESID 149 (V): ----- ----- ----- 1.826 0.405 ----- RESID 150 (L): ----- ----- ----- 0.435 0.422 ----- RESID 151 (N): ----- ----- ----- 0.142 3.230 ----- RESID 152 (Y): ----- ----- ----- 1.359 -0.343 ----- RESID 153 (Y): ----- ----- ----- 2.332 0.485 ----- RESID 154 (V): ----- ----- ----- 0.456 1.715 ----- RESID 155 (W): ----- ----- ----- -0.173 0.083 ----- RESID 156 (R): ----- ----- ----- 1.466 0.968 ----- RESID 157 (D): ----- ----- ----- -0.373 0.931 ----- RESID 158 (N): ----- ----- ----- -1.092 2.288 ----- RESID 159 (S): ----- ----- ----- 2.418 2.272 ----- RESID 160 (G): ----- ----- ----- 1.086 ----- ----- RESID 161 (R): ----- ----- ----- -0.536 0.902 ----- RESID 162 (R): ----- ----- ----- -0.247 1.677 ----- RESID 163 (G): ----- ----- ----- 0.988 ----- ----- RESID 164 (G): ----- ----- ----- 0.949 ----- ----- RESID 165 (S): ----- ----- ----- 0.490 1.553 ----- RESID 166 (R): ----- ----- ----- -0.750 1.251 ----- RESID 167 (L): ----- ----- ----- 0.778 0.763 ----- RESID 168 (A): ----- ----- ----- 0.987 1.887 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.922 ppm Count: 166 Average Difference: -0.897 +/- 1.705 ppm DATA CS_STAT_INFO CB RMS: 1.331 ppm Count: 146 Average Difference: -0.599 +/- 1.193 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 55.800 55.800 63.272 -7.472 RESID 2 (P): CB 33.900 33.900 31.184 2.716 RESID 3 (E): CA 56.800 56.800 56.490 0.310 RESID 3 (E): CB 28.900 28.900 31.371 -2.471 RESID 4 (S): CA 63.600 63.600 57.941 5.659 RESID 4 (S): CB 62.300 62.300 64.262 -1.962 RESID 5 (W): CA 59.000 59.000 57.179 1.821 RESID 5 (W): CB 30.100 30.100 30.502 -0.402 RESID 6 (V): CA 69.400 69.400 67.671 1.729 RESID 6 (V): CB 29.400 29.400 30.542 -1.142 RESID 7 (P): CA 66.500 66.500 66.034 0.466 RESID 7 (P): CB 31.100 31.100 30.467 0.633 RESID 8 (A): CA 55.600 55.600 54.945 0.655 RESID 8 (A): CB 18.400 18.400 18.315 0.085 RESID 9 (V): CA 66.800 66.800 66.361 0.439 RESID 9 (V): CB 32.400 32.400 31.805 0.595 RESID 10 (G): CA 48.300 48.300 47.306 0.994 RESID 11 (L): CA 58.600 58.600 57.435 1.165 RESID 11 (L): CB 40.400 40.400 41.886 -1.486 RESID 12 (T): CA 68.500 68.500 63.737 4.763 RESID 12 (T): CB 68.600 68.600 69.085 -0.485 RESID 13 (L): CA 56.800 56.800 57.356 -0.556 RESID 13 (L): CB 44.000 44.000 41.740 2.260 RESID 14 (V): CA 69.100 69.100 68.305 0.795 RESID 14 (V): CB 31.100 31.100 28.910 2.190 RESID 15 (P): CA 67.500 67.500 65.699 1.801 RESID 15 (P): CB 32.300 32.300 30.442 1.858 RESID 16 (S): CA 62.900 62.900 61.110 1.790 RESID 16 (S): CB 63.500 63.500 63.269 0.231 RESID 17 (L): CA 58.800 58.800 57.201 1.599 RESID 17 (L): CB 41.400 41.400 41.630 -0.230 RESID 18 (G): CA 45.200 45.200 46.772 -1.572 RESID 19 (G): CA 47.500 47.500 46.290 1.210 RESID 20 (F): CA 62.200 62.200 61.168 1.032 RESID 20 (F): CB 39.000 39.000 39.661 -0.661 RESID 21 (M): CA 59.200 59.200 57.158 2.042 RESID 21 (M): CB 32.900 32.900 32.248 0.652 RESID 22 (G): CA 48.200 48.200 45.642 2.558 RESID 23 (A): CA 55.100 55.100 54.177 0.923 RESID 23 (A): CB 18.700 18.700 18.379 0.321 RESID 24 (Y): CA 62.200 62.200 61.083 1.117 RESID 24 (Y): CB 39.000 39.000 37.929 1.071 RESID 25 (F): CA 60.600 60.600 61.303 -0.703 RESID 25 (F): CB 40.100 40.100 39.596 0.504 RESID 26 (V): CA 63.700 63.700 64.600 -0.900 RESID 26 (V): CB 32.300 32.300 31.698 0.602 RESID 27 (R): CA 57.300 57.300 59.434 -2.134 RESID 27 (R): CB 31.200 31.200 30.035 1.165 RESID 28 (G): CA 46.900 46.900 45.214 1.686 RESID 29 (E): CA 59.500 59.500 58.160 1.341 RESID 29 (E): CB 30.200 30.200 28.614 1.586 RESID 30 (G): CA 48.700 48.700 46.929 1.771 RESID 31 (L): CA 58.400 58.400 57.733 0.668 RESID 31 (L): CB 42.200 42.200 41.655 0.545 RESID 32 (R): CA 60.200 60.200 58.954 1.246 RESID 32 (R): CB 30.600 30.600 30.607 -0.007 RESID 33 (W): CA 61.000 61.000 60.025 0.975 RESID 33 (W): CB 27.900 27.900 29.442 -1.542 RESID 34 (Y): CA 61.000 61.000 61.181 -0.181 RESID 34 (Y): CB 40.300 40.300 37.964 2.336 RESID 35 (A): CA 55.300 55.300 53.699 1.601 RESID 35 (A): CB 18.600 18.600 18.447 0.153 RESID 36 (G): CA 45.500 45.500 45.386 0.113 RESID 37 (L): CA 54.500 54.500 52.674 1.826 RESID 37 (L): CB 41.700 41.700 42.762 -1.062 RESID 38 (Q): CA 57.100 57.100 56.309 0.791 RESID 38 (Q): CB 28.700 28.700 28.192 0.508 RESID 39 (K): CA 53.700 53.700 52.937 0.763 RESID 39 (K): CB 32.800 32.800 35.031 -2.231 RESID 40 (P): CA 62.300 62.300 61.791 0.509 RESID 40 (P): CB 31.600 31.600 31.241 0.359 RESID 41 (S): CA 61.200 61.200 60.440 0.760 RESID 41 (S): CB 63.700 63.700 62.054 1.646 RESID 42 (W): CA 53.600 53.600 55.579 -1.979 RESID 42 (W): CB 27.800 27.800 28.665 -0.865 RESID 43 (H): CA 56.200 56.200 56.348 -0.148 RESID 43 (H): CB 29.600 29.600 29.410 0.190 RESID 44 (P): CA 61.900 61.900 63.087 -1.187 RESID 44 (P): CB 31.300 31.300 31.466 -0.166 RESID 45 (P): CA 62.700 62.700 62.888 -0.188 RESID 45 (P): CB 33.300 33.300 32.574 0.726 RESID 46 (R): CA 60.700 60.700 58.919 1.781 RESID 46 (R): CB 30.500 30.500 29.170 1.330 RESID 47 (W): CA 58.900 58.900 59.557 -0.657 RESID 47 (W): CB 28.500 28.500 28.363 0.137 RESID 48 (T): CA 63.800 63.800 63.630 0.169 RESID 48 (T): CB 70.000 70.000 68.583 1.417 RESID 49 (L): CA 59.200 59.200 55.865 3.335 RESID 49 (L): CB 42.100 42.100 41.850 0.250 RESID 50 (A): CA 57.100 57.100 56.434 0.666 RESID 50 (A): CB 16.000 16.000 16.311 -0.312 RESID 51 (P): CA 59.300 59.300 64.497 -5.197 RESID 51 (P): CB 31.100 31.100 29.998 1.102 RESID 52 (I): CA 66.900 66.900 64.702 2.198 RESID 52 (I): CB 37.800 37.800 36.093 1.707 RESID 53 (W): CA 62.200 62.200 58.334 3.866 RESID 53 (W): CB 30.500 30.500 28.640 1.860 RESID 54 (G): CA 48.200 48.200 47.124 1.076 RESID 55 (T): CA 68.700 68.700 67.285 1.415 RESID 55 (T): CB 67.800 67.800 68.468 -0.668 RESID 56 (L): CA 58.700 58.700 58.429 0.271 RESID 56 (L): CB 42.000 42.000 41.507 0.493 RESID 57 (Y): CA 60.100 60.100 59.333 0.767 RESID 57 (Y): CB 38.600 38.600 37.147 1.453 RESID 58 (S): CA 62.800 62.800 61.783 1.017 RESID 58 (S): CB 63.200 63.200 62.872 0.328 RESID 59 (A): CA 56.200 56.200 55.129 1.071 RESID 59 (A): CB 18.500 18.500 18.186 0.314 RESID 60 (M): CA 59.400 59.400 60.242 -0.842 RESID 60 (M): CB 32.300 32.300 32.551 -0.251 RESID 61 (G): CA 48.400 48.400 47.588 0.812 RESID 62 (Y): CA 62.500 62.500 59.936 2.564 RESID 62 (Y): CB 38.500 38.500 37.963 0.537 RESID 63 (G): CA 48.900 48.900 47.227 1.673 RESID 64 (S): CA 62.400 62.400 61.310 1.089 RESID 64 (S): CB 62.400 62.400 63.081 -0.681 RESID 65 (Y): CA 60.700 60.700 60.744 -0.044 RESID 65 (Y): CB 37.000 37.000 38.038 -1.038 RESID 66 (I): CA 65.600 65.600 64.622 0.978 RESID 66 (I): CB 37.000 37.000 37.526 -0.527 RESID 67 (V): CA 67.900 67.900 67.189 0.711 RESID 67 (V): CB 31.500 31.500 30.111 1.389 RESID 68 (W): CA 62.300 62.300 58.179 4.121 RESID 68 (W): CB 29.300 29.300 28.405 0.895 RESID 69 (K): CA 59.400 59.400 58.669 0.731 RESID 69 (K): CB 32.200 32.200 31.256 0.944 RESID 70 (E): CA 58.800 58.800 58.372 0.428 RESID 70 (E): CB 29.600 29.600 29.697 -0.097 RESID 71 (L): CA 55.300 55.300 55.435 -0.136 RESID 71 (L): CB 42.200 42.200 42.105 0.095 RESID 72 (G): CA 45.600 45.600 44.634 0.966 RESID 73 (G): CA 42.900 42.900 44.828 -1.928 RESID 74 (F): CA 57.400 57.400 58.952 -1.552 RESID 74 (F): CB 37.600 37.600 39.713 -2.113 RESID 75 (T): CA 60.300 60.300 59.529 0.770 RESID 75 (T): CB 72.200 72.200 70.507 1.694 RESID 76 (E): CA 60.800 60.800 60.135 0.665 RESID 76 (E): CB 29.600 29.600 29.368 0.232 RESID 77 (D): CA 56.800 56.800 56.373 0.427 RESID 77 (D): CB 41.400 41.400 40.805 0.595 RESID 78 (A): CA 52.800 52.800 53.999 -1.199 RESID 78 (A): CB 20.600 20.600 19.059 1.541 RESID 79 (M): CA 60.700 60.700 57.508 3.192 RESID 79 (M): CB 33.300 33.300 31.507 1.793 RESID 80 (V): CA 68.800 68.800 68.463 0.337 RESID 80 (V): CB 29.400 29.400 28.902 0.498 RESID 81 (P): CA 67.400 67.400 66.127 1.273 RESID 81 (P): CB 32.200 32.200 32.076 0.124 RESID 82 (L): CA 56.800 56.800 58.434 -1.634 RESID 82 (L): CB 41.500 41.500 41.537 -0.037 RESID 83 (G): CA 48.200 48.200 47.001 1.199 RESID 84 (L): CA 59.000 59.000 57.203 1.797 RESID 84 (L): CB 42.100 42.100 41.827 0.273 RESID 85 (Y): CA 61.600 61.600 61.020 0.580 RESID 85 (Y): CB 39.600 39.600 38.038 1.562 RESID 86 (T): CA 68.000 68.000 66.480 1.520 RESID 86 (T): CB 67.800 67.800 68.467 -0.667 RESID 87 (G): CA 47.900 47.900 46.759 1.141 RESID 88 (Q): CA 58.700 58.700 58.496 0.204 RESID 88 (Q): CB 29.100 29.100 28.471 0.629 RESID 89 (L): CA 57.800 57.800 57.882 -0.082 RESID 89 (L): CB 41.900 41.900 41.238 0.662 RESID 90 (A): CA 55.600 55.600 55.035 0.565 RESID 90 (A): CB 17.900 17.900 18.179 -0.279 RESID 91 (L): CA 58.000 58.000 57.898 0.102 RESID 91 (L): CB 42.200 42.200 41.592 0.609 RESID 92 (N): CA 59.000 59.000 55.361 3.639 RESID 92 (N): CB 39.300 39.300 39.264 0.036 RESID 93 (W): CA 57.400 57.400 56.427 0.973 RESID 93 (W): CB 29.700 29.700 29.235 0.465 RESID 94 (A): CA 53.600 53.600 52.714 0.886 RESID 94 (A): CB 18.800 18.800 17.244 1.556 RESID 95 (W): CA 65.900 65.900 56.530 9.370 RESID 95 (W): CB 28.700 28.700 28.126 0.574 RESID 97 (P): CA 67.500 67.500 62.925 4.575 RESID 97 (P): CB 32.100 32.100 31.319 0.781 RESID 98 (I): CA 66.600 66.600 60.811 5.789 RESID 98 (I): CB 39.500 39.500 36.916 2.584 RESID 99 (F): CA 62.300 62.300 60.738 1.562 RESID 99 (F): CB 39.700 39.700 37.868 1.832 RESID 100 (F): CA 61.200 61.200 58.761 2.439 RESID 100 (F): CB 39.400 39.400 38.004 1.396 RESID 101 (G): CA 47.600 47.600 45.327 2.273 RESID 102 (A): CA 52.000 52.000 53.351 -1.351 RESID 102 (A): CB 18.600 18.600 17.878 0.722 RESID 103 (R): CA 55.600 55.600 56.180 -0.580 RESID 103 (R): CB 31.000 31.000 30.265 0.735 RESID 104 (Q): CA 53.300 53.300 54.026 -0.726 RESID 104 (Q): CB 29.200 29.200 30.884 -1.684 RESID 105 (M): CA 60.600 60.600 57.517 3.083 RESID 105 (M): CB 36.100 36.100 31.679 4.421 RESID 106 (G): CA 46.500 46.500 45.980 0.520 RESID 107 (W): CA 59.800 59.800 56.781 3.019 RESID 107 (W): CB 30.200 30.200 27.349 2.851 RESID 108 (A): CA 55.700 55.700 54.040 1.660 RESID 108 (A): CB 19.300 19.300 17.938 1.362 RESID 109 (L): CA 58.700 58.700 57.446 1.254 RESID 109 (L): CB 41.900 41.900 41.463 0.437 RESID 110 (A): CA 56.000 56.000 55.199 0.801 RESID 110 (A): CB 18.700 18.700 17.040 1.660 RESID 111 (D): CA 58.400 58.400 56.340 2.060 RESID 111 (D): CB 38.400 38.400 39.845 -1.445 RESID 112 (L): CA 58.600 58.600 57.745 0.855 RESID 112 (L): CB 41.700 41.700 41.723 -0.023 RESID 113 (L): CA 58.900 58.900 58.173 0.727 RESID 113 (L): CB 42.100 42.100 41.884 0.216 RESID 114 (L): CA 58.800 58.800 58.270 0.530 RESID 114 (L): CB 42.100 42.100 40.861 1.239 RESID 115 (V): CA 68.000 68.000 67.242 0.758 RESID 115 (V): CB 32.200 32.200 31.311 0.889 RESID 116 (S): CA 63.900 63.900 61.389 2.511 RESID 116 (S): CB 63.000 63.000 63.254 -0.254 RESID 117 (G): CA 48.000 48.000 47.264 0.736 RESID 118 (V): CA 67.200 67.200 64.971 2.229 RESID 118 (V): CB 31.700 31.700 31.702 -0.002 RESID 119 (A): CA 56.600 56.600 55.594 1.006 RESID 119 (A): CB 18.500 18.500 18.609 -0.109 RESID 120 (T): CA 69.400 69.400 66.073 3.327 RESID 120 (T): CB 67.600 67.600 68.774 -1.174 RESID 121 (A): CA 56.200 56.200 55.229 0.971 RESID 121 (A): CB 18.200 18.200 18.212 -0.012 RESID 122 (T): CA 68.200 68.200 65.141 3.059 RESID 122 (T): CB 68.400 68.400 68.049 0.351 RESID 123 (T): CA 68.700 68.700 65.758 2.942 RESID 123 (T): CB 68.800 68.800 68.704 0.096 RESID 124 (L): CA 59.000 59.000 56.920 2.080 RESID 124 (L): CB 42.100 42.100 41.213 0.887 RESID 125 (A): CA 55.500 55.500 54.007 1.493 RESID 125 (A): CB 18.800 18.800 18.883 -0.083 RESID 126 (W): CA 60.600 60.600 58.087 2.513 RESID 126 (W): CB 29.200 29.200 28.825 0.375 RESID 127 (H): CA 61.900 61.900 58.440 3.460 RESID 127 (H): CB 30.700 30.700 29.468 1.232 RESID 128 (R): CA 58.500 58.500 58.575 -0.075 RESID 128 (R): CB 30.800 30.800 30.352 0.448 RESID 129 (V): CA 63.900 63.900 64.136 -0.236 RESID 129 (V): CB 34.200 34.200 32.887 1.313 RESID 130 (S): CA 55.500 55.500 54.705 0.795 RESID 130 (S): CB 63.400 63.400 64.630 -1.230 RESID 131 (P): CA 63.800 63.800 65.228 -1.428 RESID 131 (P): CB 32.300 32.300 30.349 1.950 RESID 132 (P): CA 67.400 67.400 66.138 1.262 RESID 132 (P): CB 32.400 32.400 30.805 1.595 RESID 133 (A): CA 55.400 55.400 54.979 0.421 RESID 133 (A): CB 19.200 19.200 17.979 1.221 RESID 134 (A): CA 55.800 55.800 53.940 1.860 RESID 134 (A): CB 18.600 18.600 17.727 0.873 RESID 135 (R): CA 58.600 58.600 57.965 0.634 RESID 135 (R): CB 30.500 30.500 30.279 0.221 RESID 136 (L): CA 57.600 57.600 56.879 0.721 RESID 136 (L): CB 41.200 41.200 42.366 -1.166 RESID 137 (L): CA 55.000 55.000 56.144 -1.144 RESID 137 (L): CB 42.200 42.200 42.583 -0.383 RESID 138 (Y): CA 60.500 60.500 62.309 -1.809 RESID 138 (Y): CB 42.700 42.700 35.184 7.516 RESID 139 (P): CA 65.900 65.900 64.468 1.432 RESID 139 (P): CB 31.000 31.000 29.984 1.016 RESID 140 (Y): CA 58.800 58.800 57.465 1.335 RESID 140 (Y): CB 38.200 38.200 36.894 1.306 RESID 141 (L): CA 58.500 58.500 57.174 1.326 RESID 141 (L): CB 41.600 41.600 40.818 0.782 RESID 142 (A): CA 55.600 55.600 54.789 0.811 RESID 142 (A): CB 18.400 18.400 18.095 0.305 RESID 143 (W): CA 60.300 60.300 59.498 0.802 RESID 143 (W): CB 30.300 30.300 29.760 0.540 RESID 144 (L): CA 58.100 58.100 57.162 0.938 RESID 144 (L): CB 41.500 41.500 41.034 0.466 RESID 145 (A): CA 56.200 56.200 54.544 1.656 RESID 145 (A): CB 17.700 17.700 17.951 -0.251 RESID 146 (F): CA 61.100 61.100 61.569 -0.469 RESID 146 (F): CB 39.400 39.400 39.195 0.205 RESID 147 (A): CA 55.100 55.100 55.132 -0.032 RESID 147 (A): CB 17.800 17.800 17.715 0.085 RESID 148 (T): CA 68.400 68.400 66.953 1.447 RESID 148 (T): CB 68.100 68.100 68.241 -0.141 RESID 149 (V): CA 68.000 68.000 66.088 1.912 RESID 149 (V): CB 31.700 31.700 31.442 0.258 RESID 150 (L): CA 59.400 59.400 58.957 0.443 RESID 150 (L): CB 42.100 42.100 41.876 0.224 RESID 151 (N): CA 56.500 56.500 56.195 0.305 RESID 151 (N): CB 40.700 40.700 37.603 3.097 RESID 152 (Y): CA 63.500 63.500 62.190 1.310 RESID 152 (Y): CB 37.900 37.900 38.527 -0.627 RESID 153 (Y): CA 64.000 64.000 61.698 2.302 RESID 153 (Y): CB 39.000 39.000 38.373 0.627 RESID 154 (V): CA 67.300 67.300 66.345 0.955 RESID 154 (V): CB 32.700 32.700 31.306 1.394 RESID 155 (W): CA 61.300 61.300 60.124 1.176 RESID 155 (W): CB 28.300 28.300 28.462 -0.162 RESID 156 (R): CA 59.400 59.400 58.572 0.828 RESID 156 (R): CB 30.500 30.500 29.658 0.842 RESID 157 (D): CA 56.400 56.400 55.896 0.504 RESID 157 (D): CB 41.500 41.500 40.641 0.859 RESID 158 (N): CA 53.900 53.900 54.379 -0.479 RESID 158 (N): CB 41.700 41.700 39.016 2.684 RESID 159 (S): CA 60.000 60.000 57.073 2.927 RESID 159 (S): CB 64.300 64.300 64.483 -0.183 RESID 160 (G): CA 45.700 45.700 45.187 0.513 RESID 161 (R): CA 56.600 56.600 56.892 -0.292 RESID 161 (R): CB 31.100 31.100 30.660 0.440 RESID 162 (R): CA 56.600 56.600 55.499 1.101 RESID 162 (R): CB 31.000 31.000 31.104 -0.104 RESID 163 (G): CA 45.800 45.800 44.860 0.940 RESID 164 (G): CA 45.700 45.700 44.267 1.433 RESID 165 (S): CA 58.800 58.800 57.718 1.082 RESID 165 (S): CB 64.400 64.400 64.521 -0.121 RESID 166 (R): CA 56.600 56.600 57.708 -1.108 RESID 166 (R): CB 31.100 31.100 30.536 0.564 RESID 167 (L): CA 55.700 55.700 57.972 -2.272 RESID 167 (L): CB 42.800 42.800 40.572 2.228 RESID 168 (A): CA 52.600 52.600 53.094 -0.494 RESID 168 (A): CB 19.700 19.700 18.951 0.749 N HA C CA CB H RESID 3 (E): ----- ----- ----- 0.310 -2.471 ----- RESID 4 (S): ----- ----- ----- 5.659 -1.962 ----- RESID 5 (W): ----- ----- ----- 1.821 -0.402 ----- RESID 6 (V): ----- ----- ----- 1.729 -1.142 ----- RESID 7 (P): ----- ----- ----- 0.466 0.633 ----- RESID 8 (A): ----- ----- ----- 0.655 0.085 ----- RESID 9 (V): ----- ----- ----- 0.439 0.595 ----- RESID 10 (G): ----- ----- ----- 0.994 ----- ----- RESID 11 (L): ----- ----- ----- 1.165 -1.486 ----- RESID 12 (T): ----- ----- ----- 4.763 -0.485 ----- RESID 13 (L): ----- ----- ----- -0.556 2.260 ----- RESID 14 (V): ----- ----- ----- 0.795 2.190 ----- RESID 15 (P): ----- ----- ----- 1.801 1.858 ----- RESID 16 (S): ----- ----- ----- 1.790 0.231 ----- RESID 17 (L): ----- ----- ----- 1.599 -0.230 ----- RESID 18 (G): ----- ----- ----- -1.572 ----- ----- RESID 19 (G): ----- ----- ----- 1.210 ----- ----- RESID 20 (F): ----- ----- ----- 1.032 -0.661 ----- RESID 21 (M): ----- ----- ----- 2.042 0.652 ----- RESID 22 (G): ----- ----- ----- 2.558 ----- ----- RESID 23 (A): ----- ----- ----- 0.923 0.321 ----- RESID 24 (Y): ----- ----- ----- 1.117 1.071 ----- RESID 25 (F): ----- ----- ----- -0.703 0.504 ----- RESID 26 (V): ----- ----- ----- -0.900 0.602 ----- RESID 27 (R): ----- ----- ----- -2.134 1.165 ----- RESID 28 (G): ----- ----- ----- 1.686 ----- ----- RESID 29 (E): ----- ----- ----- 1.341 1.586 ----- RESID 30 (G): ----- ----- ----- 1.771 ----- ----- RESID 31 (L): ----- ----- ----- 0.668 0.545 ----- RESID 32 (R): ----- ----- ----- 1.246 -0.007 ----- RESID 33 (W): ----- ----- ----- 0.975 -1.542 ----- RESID 34 (Y): ----- ----- ----- -0.181 2.336 ----- RESID 35 (A): ----- ----- ----- 1.601 0.153 ----- RESID 36 (G): ----- ----- ----- 0.113 ----- ----- RESID 37 (L): ----- ----- ----- 1.826 -1.062 ----- RESID 38 (Q): ----- ----- ----- 0.791 0.508 ----- RESID 39 (K): ----- ----- ----- 0.763 -2.231 ----- RESID 40 (P): ----- ----- ----- 0.509 0.359 ----- RESID 41 (S): ----- ----- ----- 0.760 1.646 ----- RESID 42 (W): ----- ----- ----- -1.979 -0.865 ----- RESID 43 (H): ----- ----- ----- -0.148 0.190 ----- RESID 44 (P): ----- ----- ----- -1.187 -0.166 ----- RESID 45 (P): ----- ----- ----- -0.188 0.726 ----- RESID 46 (R): ----- ----- ----- 1.781 1.330 ----- RESID 47 (W): ----- ----- ----- -0.657 0.137 ----- RESID 48 (T): ----- ----- ----- 0.169 1.417 ----- RESID 49 (L): ----- ----- ----- 3.335 0.250 ----- RESID 50 (A): ----- ----- ----- 0.666 -0.312 ----- RESID 51 (P): ----- ----- ----- -5.197 1.102 ----- RESID 52 (I): ----- ----- ----- 2.198 1.707 ----- RESID 53 (W): ----- ----- ----- 3.866 1.860 ----- RESID 54 (G): ----- ----- ----- 1.076 ----- ----- RESID 55 (T): ----- ----- ----- 1.415 -0.668 ----- RESID 56 (L): ----- ----- ----- 0.271 0.493 ----- RESID 57 (Y): ----- ----- ----- 0.767 1.453 ----- RESID 58 (S): ----- ----- ----- 1.017 0.328 ----- RESID 59 (A): ----- ----- ----- 1.071 0.314 ----- RESID 60 (M): ----- ----- ----- -0.842 -0.251 ----- RESID 61 (G): ----- ----- ----- 0.812 ----- ----- RESID 62 (Y): ----- ----- ----- 2.564 0.537 ----- RESID 63 (G): ----- ----- ----- 1.673 ----- ----- RESID 64 (S): ----- ----- ----- 1.089 -0.681 ----- RESID 65 (Y): ----- ----- ----- -0.044 -1.038 ----- RESID 66 (I): ----- ----- ----- 0.978 -0.527 ----- RESID 67 (V): ----- ----- ----- 0.711 1.389 ----- RESID 68 (W): ----- ----- ----- 4.121 0.895 ----- RESID 69 (K): ----- ----- ----- 0.731 0.944 ----- RESID 70 (E): ----- ----- ----- 0.428 -0.097 ----- RESID 71 (L): ----- ----- ----- -0.136 0.095 ----- RESID 72 (G): ----- ----- ----- 0.966 ----- ----- RESID 73 (G): ----- ----- ----- -1.928 ----- ----- RESID 74 (F): ----- ----- ----- -1.552 -2.113 ----- RESID 75 (T): ----- ----- ----- 0.770 1.694 ----- RESID 76 (E): ----- ----- ----- 0.665 0.232 ----- RESID 77 (D): ----- ----- ----- 0.427 0.595 ----- RESID 78 (A): ----- ----- ----- -1.199 1.541 ----- RESID 79 (M): ----- ----- ----- 3.192 1.793 ----- RESID 80 (V): ----- ----- ----- 0.337 0.498 ----- RESID 81 (P): ----- ----- ----- 1.273 0.124 ----- RESID 82 (L): ----- ----- ----- -1.634 -0.037 ----- RESID 83 (G): ----- ----- ----- 1.199 ----- ----- RESID 84 (L): ----- ----- ----- 1.797 0.273 ----- RESID 85 (Y): ----- ----- ----- 0.580 1.562 ----- RESID 86 (T): ----- ----- ----- 1.520 -0.667 ----- RESID 87 (G): ----- ----- ----- 1.141 ----- ----- RESID 88 (Q): ----- ----- ----- 0.204 0.629 ----- RESID 89 (L): ----- ----- ----- -0.082 0.662 ----- RESID 90 (A): ----- ----- ----- 0.565 -0.279 ----- RESID 91 (L): ----- ----- ----- 0.102 0.609 ----- RESID 92 (N): ----- ----- ----- 3.639 0.036 ----- RESID 93 (W): ----- ----- ----- 0.973 0.465 ----- RESID 94 (A): ----- ----- ----- 0.886 1.556 ----- RESID 95 (W): ----- ----- ----- 9.370 0.574 ----- RESID 97 (P): ----- ----- ----- 4.575 0.781 ----- RESID 98 (I): ----- ----- ----- 5.789 2.584 ----- RESID 99 (F): ----- ----- ----- 1.562 1.832 ----- RESID 100 (F): ----- ----- ----- 2.439 1.396 ----- RESID 101 (G): ----- ----- ----- 2.273 ----- ----- RESID 102 (A): ----- ----- ----- -1.351 0.722 ----- RESID 103 (R): ----- ----- ----- -0.580 0.735 ----- RESID 104 (Q): ----- ----- ----- -0.726 -1.684 ----- RESID 105 (M): ----- ----- ----- 3.083 4.421 ----- RESID 106 (G): ----- ----- ----- 0.520 ----- ----- RESID 107 (W): ----- ----- ----- 3.019 2.851 ----- RESID 108 (A): ----- ----- ----- 1.660 1.362 ----- RESID 109 (L): ----- ----- ----- 1.254 0.437 ----- RESID 110 (A): ----- ----- ----- 0.801 1.660 ----- RESID 111 (D): ----- ----- ----- 2.060 -1.445 ----- RESID 112 (L): ----- ----- ----- 0.855 -0.023 ----- RESID 113 (L): ----- ----- ----- 0.727 0.216 ----- RESID 114 (L): ----- ----- ----- 0.530 1.239 ----- RESID 115 (V): ----- ----- ----- 0.758 0.889 ----- RESID 116 (S): ----- ----- ----- 2.511 -0.254 ----- RESID 117 (G): ----- ----- ----- 0.736 ----- ----- RESID 118 (V): ----- ----- ----- 2.229 -0.002 ----- RESID 119 (A): ----- ----- ----- 1.006 -0.109 ----- RESID 120 (T): ----- ----- ----- 3.327 -1.174 ----- RESID 121 (A): ----- ----- ----- 0.971 -0.012 ----- RESID 122 (T): ----- ----- ----- 3.059 0.351 ----- RESID 123 (T): ----- ----- ----- 2.942 0.096 ----- RESID 124 (L): ----- ----- ----- 2.080 0.887 ----- RESID 125 (A): ----- ----- ----- 1.493 -0.083 ----- RESID 126 (W): ----- ----- ----- 2.513 0.375 ----- RESID 127 (H): ----- ----- ----- 3.460 1.232 ----- RESID 128 (R): ----- ----- ----- -0.075 0.448 ----- RESID 129 (V): ----- ----- ----- -0.236 1.313 ----- RESID 130 (S): ----- ----- ----- 0.795 -1.230 ----- RESID 131 (P): ----- ----- ----- -1.428 1.950 ----- RESID 132 (P): ----- ----- ----- 1.262 1.595 ----- RESID 133 (A): ----- ----- ----- 0.421 1.221 ----- RESID 134 (A): ----- ----- ----- 1.860 0.873 ----- RESID 135 (R): ----- ----- ----- 0.634 0.221 ----- RESID 136 (L): ----- ----- ----- 0.721 -1.166 ----- RESID 137 (L): ----- ----- ----- -1.144 -0.383 ----- RESID 138 (Y): ----- ----- ----- -1.809 7.516 ----- RESID 139 (P): ----- ----- ----- 1.432 1.016 ----- RESID 140 (Y): ----- ----- ----- 1.335 1.306 ----- RESID 141 (L): ----- ----- ----- 1.326 0.782 ----- RESID 142 (A): ----- ----- ----- 0.811 0.305 ----- RESID 143 (W): ----- ----- ----- 0.802 0.540 ----- RESID 144 (L): ----- ----- ----- 0.938 0.466 ----- RESID 145 (A): ----- ----- ----- 1.656 -0.251 ----- RESID 146 (F): ----- ----- ----- -0.469 0.205 ----- RESID 147 (A): ----- ----- ----- -0.032 0.085 ----- RESID 148 (T): ----- ----- ----- 1.447 -0.141 ----- RESID 149 (V): ----- ----- ----- 1.912 0.258 ----- RESID 150 (L): ----- ----- ----- 0.443 0.224 ----- RESID 151 (N): ----- ----- ----- 0.305 3.097 ----- RESID 152 (Y): ----- ----- ----- 1.310 -0.627 ----- RESID 153 (Y): ----- ----- ----- 2.302 0.627 ----- RESID 154 (V): ----- ----- ----- 0.955 1.394 ----- RESID 155 (W): ----- ----- ----- 1.176 -0.162 ----- RESID 156 (R): ----- ----- ----- 0.828 0.842 ----- RESID 157 (D): ----- ----- ----- 0.504 0.859 ----- RESID 158 (N): ----- ----- ----- -0.479 2.684 ----- RESID 159 (S): ----- ----- ----- 2.927 -0.183 ----- RESID 160 (G): ----- ----- ----- 0.513 ----- ----- RESID 161 (R): ----- ----- ----- -0.292 0.440 ----- RESID 162 (R): ----- ----- ----- 1.101 -0.104 ----- RESID 163 (G): ----- ----- ----- 0.940 ----- ----- RESID 164 (G): ----- ----- ----- 1.433 ----- ----- RESID 165 (S): ----- ----- ----- 1.082 -0.121 ----- RESID 166 (R): ----- ----- ----- -1.108 0.564 ----- RESID 167 (L): ----- ----- ----- -2.272 2.228 ----- RESID 168 (A): ----- ----- ----- -0.494 0.749 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.968 ppm Count: 166 Average Difference: -0.939 +/- 1.735 ppm DATA CS_STAT_INFO CB RMS: 1.336 ppm Count: 146 Average Difference: -0.530 +/- 1.231 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 55.800 55.800 63.215 -7.415 RESID 2 (P): CB 33.900 33.900 31.981 1.919 RESID 3 (E): CA 56.800 56.800 57.276 -0.476 RESID 3 (E): CB 28.900 28.900 30.225 -1.325 RESID 4 (S): CA 63.600 63.600 57.354 6.246 RESID 4 (S): CB 62.300 62.300 64.685 -2.385 RESID 5 (W): CA 59.000 59.000 57.592 1.408 RESID 5 (W): CB 30.100 30.100 30.258 -0.158 RESID 6 (V): CA 69.400 69.400 66.996 2.404 RESID 6 (V): CB 29.400 29.400 30.411 -1.011 RESID 7 (P): CA 66.500 66.500 65.935 0.565 RESID 7 (P): CB 31.100 31.100 30.506 0.595 RESID 8 (A): CA 55.600 55.600 55.352 0.248 RESID 8 (A): CB 18.400 18.400 18.399 0.001 RESID 9 (V): CA 66.800 66.800 66.969 -0.169 RESID 9 (V): CB 32.400 32.400 31.313 1.087 RESID 10 (G): CA 48.300 48.300 47.394 0.906 RESID 11 (L): CA 58.600 58.600 57.978 0.622 RESID 11 (L): CB 40.400 40.400 41.645 -1.245 RESID 12 (T): CA 68.500 68.500 64.310 4.190 RESID 12 (T): CB 68.600 68.600 69.396 -0.796 RESID 13 (L): CA 56.800 56.800 56.709 0.091 RESID 13 (L): CB 44.000 44.000 42.181 1.819 RESID 14 (V): CA 69.100 69.100 68.559 0.541 RESID 14 (V): CB 31.100 31.100 28.576 2.524 RESID 15 (P): CA 67.500 67.500 65.474 2.026 RESID 15 (P): CB 32.300 32.300 30.377 1.923 RESID 16 (S): CA 62.900 62.900 60.493 2.407 RESID 16 (S): CB 63.500 63.500 62.909 0.591 RESID 17 (L): CA 58.800 58.800 57.725 1.075 RESID 17 (L): CB 41.400 41.400 41.850 -0.450 RESID 18 (G): CA 45.200 45.200 47.257 -2.057 RESID 19 (G): CA 47.500 47.500 46.068 1.432 RESID 20 (F): CA 62.200 62.200 61.266 0.934 RESID 20 (F): CB 39.000 39.000 39.590 -0.590 RESID 21 (M): CA 59.200 59.200 58.369 0.831 RESID 21 (M): CB 32.900 32.900 32.678 0.222 RESID 22 (G): CA 48.200 48.200 46.110 2.090 RESID 23 (A): CA 55.100 55.100 54.061 1.039 RESID 23 (A): CB 18.700 18.700 18.523 0.177 RESID 24 (Y): CA 62.200 62.200 60.716 1.484 RESID 24 (Y): CB 39.000 39.000 37.913 1.087 RESID 25 (F): CA 60.600 60.600 60.912 -0.312 RESID 25 (F): CB 40.100 40.100 38.967 1.133 RESID 26 (V): CA 63.700 63.700 64.856 -1.157 RESID 26 (V): CB 32.300 32.300 31.102 1.198 RESID 27 (R): CA 57.300 57.300 59.591 -2.291 RESID 27 (R): CB 31.200 31.200 30.080 1.120 RESID 28 (G): CA 46.900 46.900 45.167 1.733 RESID 29 (E): CA 59.500 59.500 58.153 1.347 RESID 29 (E): CB 30.200 30.200 28.656 1.544 RESID 30 (G): CA 48.700 48.700 46.986 1.714 RESID 31 (L): CA 58.400 58.400 56.990 1.410 RESID 31 (L): CB 42.200 42.200 41.624 0.576 RESID 32 (R): CA 60.200 60.200 58.215 1.985 RESID 32 (R): CB 30.600 30.600 30.404 0.197 RESID 33 (W): CA 61.000 61.000 60.622 0.378 RESID 33 (W): CB 27.900 27.900 29.481 -1.581 RESID 34 (Y): CA 61.000 61.000 61.441 -0.441 RESID 34 (Y): CB 40.300 40.300 38.306 1.994 RESID 35 (A): CA 55.300 55.300 53.928 1.372 RESID 35 (A): CB 18.600 18.600 18.480 0.120 RESID 36 (G): CA 45.500 45.500 45.343 0.157 RESID 37 (L): CA 54.500 54.500 52.627 1.873 RESID 37 (L): CB 41.700 41.700 42.903 -1.203 RESID 38 (Q): CA 57.100 57.100 55.085 2.015 RESID 38 (Q): CB 28.700 28.700 27.803 0.897 RESID 39 (K): CA 53.700 53.700 53.218 0.483 RESID 39 (K): CB 32.800 32.800 35.341 -2.541 RESID 40 (P): CA 62.300 62.300 63.581 -1.281 RESID 40 (P): CB 31.600 31.600 31.751 -0.151 RESID 41 (S): CA 61.200 61.200 59.768 1.432 RESID 41 (S): CB 63.700 63.700 62.431 1.269 RESID 42 (W): CA 53.600 53.600 56.077 -2.477 RESID 42 (W): CB 27.800 27.800 28.807 -1.007 RESID 43 (H): CA 56.200 56.200 56.709 -0.509 RESID 43 (H): CB 29.600 29.600 29.486 0.114 RESID 44 (P): CA 61.900 61.900 62.713 -0.813 RESID 44 (P): CB 31.300 31.300 31.239 0.061 RESID 45 (P): CA 62.700 62.700 62.726 -0.026 RESID 45 (P): CB 33.300 33.300 32.526 0.774 RESID 46 (R): CA 60.700 60.700 59.022 1.678 RESID 46 (R): CB 30.500 30.500 29.400 1.100 RESID 47 (W): CA 58.900 58.900 59.574 -0.673 RESID 47 (W): CB 28.500 28.500 28.301 0.199 RESID 48 (T): CA 63.800 63.800 63.101 0.699 RESID 48 (T): CB 70.000 70.000 68.677 1.323 RESID 49 (L): CA 59.200 59.200 55.704 3.496 RESID 49 (L): CB 42.100 42.100 41.660 0.440 RESID 50 (A): CA 57.100 57.100 55.854 1.246 RESID 50 (A): CB 16.000 16.000 15.893 0.107 RESID 51 (P): CA 59.300 59.300 64.074 -4.774 RESID 51 (P): CB 31.100 31.100 30.212 0.888 RESID 52 (I): CA 66.900 66.900 64.225 2.675 RESID 52 (I): CB 37.800 37.800 36.354 1.446 RESID 53 (W): CA 62.200 62.200 58.932 3.268 RESID 53 (W): CB 30.500 30.500 28.329 2.171 RESID 54 (G): CA 48.200 48.200 46.968 1.232 RESID 55 (T): CA 68.700 68.700 67.466 1.234 RESID 55 (T): CB 67.800 67.800 68.635 -0.835 RESID 56 (L): CA 58.700 58.700 57.629 1.071 RESID 56 (L): CB 42.000 42.000 41.175 0.825 RESID 57 (Y): CA 60.100 60.100 61.481 -1.381 RESID 57 (Y): CB 38.600 38.600 38.210 0.390 RESID 58 (S): CA 62.800 62.800 61.578 1.222 RESID 58 (S): CB 63.200 63.200 62.918 0.282 RESID 59 (A): CA 56.200 56.200 55.111 1.089 RESID 59 (A): CB 18.500 18.500 18.219 0.281 RESID 60 (M): CA 59.400 59.400 59.333 0.067 RESID 60 (M): CB 32.300 32.300 32.565 -0.265 RESID 61 (G): CA 48.400 48.400 47.246 1.154 RESID 62 (Y): CA 62.500 62.500 59.881 2.619 RESID 62 (Y): CB 38.500 38.500 37.993 0.507 RESID 63 (G): CA 48.900 48.900 47.219 1.681 RESID 64 (S): CA 62.400 62.400 60.653 1.748 RESID 64 (S): CB 62.400 62.400 62.607 -0.207 RESID 65 (Y): CA 60.700 60.700 60.520 0.180 RESID 65 (Y): CB 37.000 37.000 38.028 -1.028 RESID 66 (I): CA 65.600 65.600 64.814 0.785 RESID 66 (I): CB 37.000 37.000 37.742 -0.742 RESID 67 (V): CA 67.900 67.900 66.391 1.509 RESID 67 (V): CB 31.500 31.500 29.975 1.525 RESID 68 (W): CA 62.300 62.300 57.960 4.340 RESID 68 (W): CB 29.300 29.300 28.650 0.650 RESID 69 (K): CA 59.400 59.400 58.633 0.767 RESID 69 (K): CB 32.200 32.200 31.198 1.002 RESID 70 (E): CA 58.800 58.800 58.441 0.359 RESID 70 (E): CB 29.600 29.600 29.506 0.094 RESID 71 (L): CA 55.300 55.300 55.132 0.168 RESID 71 (L): CB 42.200 42.200 41.664 0.536 RESID 72 (G): CA 45.600 45.600 44.622 0.978 RESID 73 (G): CA 42.900 42.900 44.854 -1.954 RESID 74 (F): CA 57.400 57.400 58.734 -1.334 RESID 74 (F): CB 37.600 37.600 39.663 -2.063 RESID 75 (T): CA 60.300 60.300 59.350 0.950 RESID 75 (T): CB 72.200 72.200 70.226 1.974 RESID 76 (E): CA 60.800 60.800 59.155 1.645 RESID 76 (E): CB 29.600 29.600 29.218 0.382 RESID 77 (D): CA 56.800 56.800 56.838 -0.038 RESID 77 (D): CB 41.400 41.400 40.661 0.739 RESID 78 (A): CA 52.800 52.800 54.298 -1.498 RESID 78 (A): CB 20.600 20.600 18.747 1.853 RESID 79 (M): CA 60.700 60.700 57.164 3.536 RESID 79 (M): CB 33.300 33.300 31.736 1.563 RESID 80 (V): CA 68.800 68.800 68.769 0.031 RESID 80 (V): CB 29.400 29.400 29.689 -0.289 RESID 81 (P): CA 67.400 67.400 66.131 1.269 RESID 81 (P): CB 32.200 32.200 31.932 0.268 RESID 82 (L): CA 56.800 56.800 58.618 -1.818 RESID 82 (L): CB 41.500 41.500 41.489 0.011 RESID 83 (G): CA 48.200 48.200 47.010 1.190 RESID 84 (L): CA 59.000 59.000 57.381 1.619 RESID 84 (L): CB 42.100 42.100 41.928 0.172 RESID 85 (Y): CA 61.600 61.600 61.309 0.291 RESID 85 (Y): CB 39.600 39.600 37.991 1.609 RESID 86 (T): CA 68.000 68.000 67.111 0.889 RESID 86 (T): CB 67.800 67.800 68.074 -0.274 RESID 87 (G): CA 47.900 47.900 46.963 0.937 RESID 88 (Q): CA 58.700 58.700 58.417 0.283 RESID 88 (Q): CB 29.100 29.100 28.410 0.690 RESID 89 (L): CA 57.800 57.800 57.475 0.325 RESID 89 (L): CB 41.900 41.900 41.184 0.716 RESID 90 (A): CA 55.600 55.600 55.233 0.367 RESID 90 (A): CB 17.900 17.900 18.316 -0.416 RESID 91 (L): CA 58.000 58.000 57.818 0.182 RESID 91 (L): CB 42.200 42.200 41.703 0.497 RESID 92 (N): CA 59.000 59.000 55.206 3.794 RESID 92 (N): CB 39.300 39.300 39.106 0.194 RESID 93 (W): CA 57.400 57.400 56.450 0.950 RESID 93 (W): CB 29.700 29.700 29.187 0.513 RESID 94 (A): CA 53.600 53.600 52.583 1.017 RESID 94 (A): CB 18.800 18.800 16.889 1.911 RESID 95 (W): CA 65.900 65.900 56.900 9.000 RESID 95 (W): CB 28.700 28.700 28.111 0.589 RESID 97 (P): CA 67.500 67.500 65.595 1.905 RESID 97 (P): CB 32.100 32.100 31.313 0.787 RESID 98 (I): CA 66.600 66.600 61.173 5.427 RESID 98 (I): CB 39.500 39.500 36.779 2.721 RESID 99 (F): CA 62.300 62.300 62.357 -0.057 RESID 99 (F): CB 39.700 39.700 39.262 0.438 RESID 100 (F): CA 61.200 61.200 61.272 -0.072 RESID 100 (F): CB 39.400 39.400 38.828 0.572 RESID 101 (G): CA 47.600 47.600 46.580 1.020 RESID 102 (A): CA 52.000 52.000 53.024 -1.024 RESID 102 (A): CB 18.600 18.600 17.327 1.273 RESID 103 (R): CA 55.600 55.600 56.879 -1.279 RESID 103 (R): CB 31.000 31.000 30.374 0.626 RESID 104 (Q): CA 53.300 53.300 53.782 -0.482 RESID 104 (Q): CB 29.200 29.200 31.456 -2.256 RESID 105 (M): CA 60.600 60.600 57.978 2.622 RESID 105 (M): CB 36.100 36.100 31.917 4.183 RESID 106 (G): CA 46.500 46.500 45.921 0.579 RESID 107 (W): CA 59.800 59.800 57.264 2.536 RESID 107 (W): CB 30.200 30.200 27.281 2.919 RESID 108 (A): CA 55.700 55.700 54.153 1.547 RESID 108 (A): CB 19.300 19.300 18.030 1.270 RESID 109 (L): CA 58.700 58.700 57.820 0.880 RESID 109 (L): CB 41.900 41.900 41.198 0.702 RESID 110 (A): CA 56.000 56.000 55.212 0.788 RESID 110 (A): CB 18.700 18.700 17.139 1.561 RESID 111 (D): CA 58.400 58.400 56.472 1.928 RESID 111 (D): CB 38.400 38.400 39.625 -1.225 RESID 112 (L): CA 58.600 58.600 57.368 1.232 RESID 112 (L): CB 41.700 41.700 41.161 0.539 RESID 113 (L): CA 58.900 58.900 58.380 0.520 RESID 113 (L): CB 42.100 42.100 41.831 0.269 RESID 114 (L): CA 58.800 58.800 58.108 0.692 RESID 114 (L): CB 42.100 42.100 40.799 1.301 RESID 115 (V): CA 68.000 68.000 66.999 1.001 RESID 115 (V): CB 32.200 32.200 31.035 1.165 RESID 116 (S): CA 63.900 63.900 60.704 3.196 RESID 116 (S): CB 63.000 63.000 62.822 0.178 RESID 117 (G): CA 48.000 48.000 47.276 0.724 RESID 118 (V): CA 67.200 67.200 65.335 1.865 RESID 118 (V): CB 31.700 31.700 32.224 -0.524 RESID 119 (A): CA 56.600 56.600 55.610 0.990 RESID 119 (A): CB 18.500 18.500 18.277 0.223 RESID 120 (T): CA 69.400 69.400 67.173 2.227 RESID 120 (T): CB 67.600 67.600 68.451 -0.851 RESID 121 (A): CA 56.200 56.200 55.141 1.059 RESID 121 (A): CB 18.200 18.200 18.298 -0.098 RESID 122 (T): CA 68.200 68.200 65.465 2.735 RESID 122 (T): CB 68.400 68.400 68.263 0.137 RESID 123 (T): CA 68.700 68.700 65.754 2.946 RESID 123 (T): CB 68.800 68.800 68.783 0.017 RESID 124 (L): CA 59.000 59.000 56.537 2.463 RESID 124 (L): CB 42.100 42.100 41.478 0.622 RESID 125 (A): CA 55.500 55.500 54.073 1.427 RESID 125 (A): CB 18.800 18.800 18.819 -0.019 RESID 126 (W): CA 60.600 60.600 58.220 2.380 RESID 126 (W): CB 29.200 29.200 28.905 0.295 RESID 127 (H): CA 61.900 61.900 58.267 3.633 RESID 127 (H): CB 30.700 30.700 29.547 1.153 RESID 128 (R): CA 58.500 58.500 58.671 -0.171 RESID 128 (R): CB 30.800 30.800 30.224 0.576 RESID 129 (V): CA 63.900 63.900 64.473 -0.573 RESID 129 (V): CB 34.200 34.200 32.815 1.385 RESID 130 (S): CA 55.500 55.500 55.069 0.431 RESID 130 (S): CB 63.400 63.400 64.668 -1.268 RESID 131 (P): CA 63.800 63.800 65.116 -1.316 RESID 131 (P): CB 32.300 32.300 30.506 1.794 RESID 132 (P): CA 67.400 67.400 66.149 1.251 RESID 132 (P): CB 32.400 32.400 30.733 1.667 RESID 133 (A): CA 55.400 55.400 54.651 0.749 RESID 133 (A): CB 19.200 19.200 17.884 1.316 RESID 134 (A): CA 55.800 55.800 53.958 1.842 RESID 134 (A): CB 18.600 18.600 17.819 0.781 RESID 135 (R): CA 58.600 58.600 58.177 0.423 RESID 135 (R): CB 30.500 30.500 30.259 0.241 RESID 136 (L): CA 57.600 57.600 56.964 0.636 RESID 136 (L): CB 41.200 41.200 42.098 -0.898 RESID 137 (L): CA 55.000 55.000 56.582 -1.582 RESID 137 (L): CB 42.200 42.200 42.839 -0.639 RESID 138 (Y): CA 60.500 60.500 62.441 -1.942 RESID 138 (Y): CB 42.700 42.700 35.350 7.350 RESID 139 (P): CA 65.900 65.900 64.182 1.718 RESID 139 (P): CB 31.000 31.000 30.156 0.844 RESID 140 (Y): CA 58.800 58.800 57.968 0.833 RESID 140 (Y): CB 38.200 38.200 38.050 0.150 RESID 141 (L): CA 58.500 58.500 57.071 1.429 RESID 141 (L): CB 41.600 41.600 40.139 1.461 RESID 142 (A): CA 55.600 55.600 55.060 0.540 RESID 142 (A): CB 18.400 18.400 18.162 0.238 RESID 143 (W): CA 60.300 60.300 59.685 0.614 RESID 143 (W): CB 30.300 30.300 29.545 0.755 RESID 144 (L): CA 58.100 58.100 57.474 0.626 RESID 144 (L): CB 41.500 41.500 40.891 0.609 RESID 145 (A): CA 56.200 56.200 54.593 1.607 RESID 145 (A): CB 17.700 17.700 17.930 -0.230 RESID 146 (F): CA 61.100 61.100 61.384 -0.284 RESID 146 (F): CB 39.400 39.400 39.089 0.311 RESID 147 (A): CA 55.100 55.100 55.124 -0.024 RESID 147 (A): CB 17.800 17.800 17.607 0.193 RESID 148 (T): CA 68.400 68.400 67.112 1.288 RESID 148 (T): CB 68.100 68.100 68.467 -0.367 RESID 149 (V): CA 68.000 68.000 66.212 1.788 RESID 149 (V): CB 31.700 31.700 31.116 0.585 RESID 150 (L): CA 59.400 59.400 58.875 0.525 RESID 150 (L): CB 42.100 42.100 41.704 0.396 RESID 151 (N): CA 56.500 56.500 56.743 -0.243 RESID 151 (N): CB 40.700 40.700 38.537 2.163 RESID 152 (Y): CA 63.500 63.500 61.590 1.910 RESID 152 (Y): CB 37.900 37.900 38.306 -0.406 RESID 153 (Y): CA 64.000 64.000 62.012 1.988 RESID 153 (Y): CB 39.000 39.000 38.251 0.749 RESID 154 (V): CA 67.300 67.300 65.998 1.303 RESID 154 (V): CB 32.700 32.700 31.269 1.431 RESID 155 (W): CA 61.300 61.300 61.215 0.085 RESID 155 (W): CB 28.300 28.300 28.540 -0.240 RESID 156 (R): CA 59.400 59.400 58.280 1.120 RESID 156 (R): CB 30.500 30.500 29.470 1.030 RESID 157 (D): CA 56.400 56.400 55.826 0.574 RESID 157 (D): CB 41.500 41.500 40.715 0.785 RESID 158 (N): CA 53.900 53.900 53.872 0.028 RESID 158 (N): CB 41.700 41.700 39.280 2.420 RESID 159 (S): CA 60.000 60.000 59.870 0.130 RESID 159 (S): CB 64.300 64.300 63.230 1.070 RESID 160 (G): CA 45.700 45.700 44.485 1.215 RESID 161 (R): CA 56.600 56.600 56.390 0.210 RESID 161 (R): CB 31.100 31.100 30.860 0.240 RESID 162 (R): CA 56.600 56.600 56.171 0.429 RESID 162 (R): CB 31.000 31.000 30.855 0.145 RESID 163 (G): CA 45.800 45.800 44.230 1.570 RESID 164 (G): CA 45.700 45.700 45.471 0.229 RESID 165 (S): CA 58.800 58.800 57.766 1.034 RESID 165 (S): CB 64.400 64.400 65.114 -0.714 RESID 166 (R): CA 56.600 56.600 56.966 -0.366 RESID 166 (R): CB 31.100 31.100 30.404 0.696 RESID 167 (L): CA 55.700 55.700 54.044 1.655 RESID 167 (L): CB 42.800 42.800 43.319 -0.519 RESID 168 (A): CA 52.600 52.600 51.563 1.037 RESID 168 (A): CB 19.700 19.700 20.432 -0.732 N HA C CA CB H RESID 3 (E): ----- ----- ----- -0.476 -1.325 ----- RESID 4 (S): ----- ----- ----- 6.246 -2.385 ----- RESID 5 (W): ----- ----- ----- 1.408 -0.158 ----- RESID 6 (V): ----- ----- ----- 2.404 -1.011 ----- RESID 7 (P): ----- ----- ----- 0.565 0.595 ----- RESID 8 (A): ----- ----- ----- 0.248 0.001 ----- RESID 9 (V): ----- ----- ----- -0.169 1.087 ----- RESID 10 (G): ----- ----- ----- 0.906 ----- ----- RESID 11 (L): ----- ----- ----- 0.622 -1.245 ----- RESID 12 (T): ----- ----- ----- 4.190 -0.796 ----- RESID 13 (L): ----- ----- ----- 0.091 1.819 ----- RESID 14 (V): ----- ----- ----- 0.541 2.524 ----- RESID 15 (P): ----- ----- ----- 2.026 1.923 ----- RESID 16 (S): ----- ----- ----- 2.407 0.591 ----- RESID 17 (L): ----- ----- ----- 1.075 -0.450 ----- RESID 18 (G): ----- ----- ----- -2.057 ----- ----- RESID 19 (G): ----- ----- ----- 1.432 ----- ----- RESID 20 (F): ----- ----- ----- 0.934 -0.590 ----- RESID 21 (M): ----- ----- ----- 0.831 0.222 ----- RESID 22 (G): ----- ----- ----- 2.090 ----- ----- RESID 23 (A): ----- ----- ----- 1.039 0.177 ----- RESID 24 (Y): ----- ----- ----- 1.484 1.087 ----- RESID 25 (F): ----- ----- ----- -0.312 1.133 ----- RESID 26 (V): ----- ----- ----- -1.157 1.198 ----- RESID 27 (R): ----- ----- ----- -2.291 1.120 ----- RESID 28 (G): ----- ----- ----- 1.733 ----- ----- RESID 29 (E): ----- ----- ----- 1.347 1.544 ----- RESID 30 (G): ----- ----- ----- 1.714 ----- ----- RESID 31 (L): ----- ----- ----- 1.410 0.576 ----- RESID 32 (R): ----- ----- ----- 1.985 0.197 ----- RESID 33 (W): ----- ----- ----- 0.378 -1.581 ----- RESID 34 (Y): ----- ----- ----- -0.441 1.994 ----- RESID 35 (A): ----- ----- ----- 1.372 0.120 ----- RESID 36 (G): ----- ----- ----- 0.157 ----- ----- RESID 37 (L): ----- ----- ----- 1.873 -1.203 ----- RESID 38 (Q): ----- ----- ----- 2.015 0.897 ----- RESID 39 (K): ----- ----- ----- 0.483 -2.541 ----- RESID 40 (P): ----- ----- ----- -1.281 -0.151 ----- RESID 41 (S): ----- ----- ----- 1.432 1.269 ----- RESID 42 (W): ----- ----- ----- -2.477 -1.007 ----- RESID 43 (H): ----- ----- ----- -0.509 0.114 ----- RESID 44 (P): ----- ----- ----- -0.813 0.061 ----- RESID 45 (P): ----- ----- ----- -0.026 0.774 ----- RESID 46 (R): ----- ----- ----- 1.678 1.100 ----- RESID 47 (W): ----- ----- ----- -0.673 0.199 ----- RESID 48 (T): ----- ----- ----- 0.699 1.323 ----- RESID 49 (L): ----- ----- ----- 3.496 0.440 ----- RESID 50 (A): ----- ----- ----- 1.246 0.107 ----- RESID 51 (P): ----- ----- ----- -4.774 0.888 ----- RESID 52 (I): ----- ----- ----- 2.675 1.446 ----- RESID 53 (W): ----- ----- ----- 3.268 2.171 ----- RESID 54 (G): ----- ----- ----- 1.232 ----- ----- RESID 55 (T): ----- ----- ----- 1.234 -0.835 ----- RESID 56 (L): ----- ----- ----- 1.071 0.825 ----- RESID 57 (Y): ----- ----- ----- -1.381 0.390 ----- RESID 58 (S): ----- ----- ----- 1.222 0.282 ----- RESID 59 (A): ----- ----- ----- 1.089 0.281 ----- RESID 60 (M): ----- ----- ----- 0.067 -0.265 ----- RESID 61 (G): ----- ----- ----- 1.154 ----- ----- RESID 62 (Y): ----- ----- ----- 2.619 0.507 ----- RESID 63 (G): ----- ----- ----- 1.681 ----- ----- RESID 64 (S): ----- ----- ----- 1.748 -0.207 ----- RESID 65 (Y): ----- ----- ----- 0.180 -1.028 ----- RESID 66 (I): ----- ----- ----- 0.785 -0.742 ----- RESID 67 (V): ----- ----- ----- 1.509 1.525 ----- RESID 68 (W): ----- ----- ----- 4.340 0.650 ----- RESID 69 (K): ----- ----- ----- 0.767 1.002 ----- RESID 70 (E): ----- ----- ----- 0.359 0.094 ----- RESID 71 (L): ----- ----- ----- 0.168 0.536 ----- RESID 72 (G): ----- ----- ----- 0.978 ----- ----- RESID 73 (G): ----- ----- ----- -1.954 ----- ----- RESID 74 (F): ----- ----- ----- -1.334 -2.063 ----- RESID 75 (T): ----- ----- ----- 0.950 1.974 ----- RESID 76 (E): ----- ----- ----- 1.645 0.382 ----- RESID 77 (D): ----- ----- ----- -0.038 0.739 ----- RESID 78 (A): ----- ----- ----- -1.498 1.853 ----- RESID 79 (M): ----- ----- ----- 3.536 1.563 ----- RESID 80 (V): ----- ----- ----- 0.031 -0.289 ----- RESID 81 (P): ----- ----- ----- 1.269 0.268 ----- RESID 82 (L): ----- ----- ----- -1.818 0.011 ----- RESID 83 (G): ----- ----- ----- 1.190 ----- ----- RESID 84 (L): ----- ----- ----- 1.619 0.172 ----- RESID 85 (Y): ----- ----- ----- 0.291 1.609 ----- RESID 86 (T): ----- ----- ----- 0.889 -0.274 ----- RESID 87 (G): ----- ----- ----- 0.937 ----- ----- RESID 88 (Q): ----- ----- ----- 0.283 0.690 ----- RESID 89 (L): ----- ----- ----- 0.325 0.716 ----- RESID 90 (A): ----- ----- ----- 0.367 -0.416 ----- RESID 91 (L): ----- ----- ----- 0.182 0.497 ----- RESID 92 (N): ----- ----- ----- 3.794 0.194 ----- RESID 93 (W): ----- ----- ----- 0.950 0.513 ----- RESID 94 (A): ----- ----- ----- 1.017 1.911 ----- RESID 95 (W): ----- ----- ----- 9.000 0.589 ----- RESID 97 (P): ----- ----- ----- 1.905 0.787 ----- RESID 98 (I): ----- ----- ----- 5.427 2.721 ----- RESID 99 (F): ----- ----- ----- -0.057 0.438 ----- RESID 100 (F): ----- ----- ----- -0.072 0.572 ----- RESID 101 (G): ----- ----- ----- 1.020 ----- ----- RESID 102 (A): ----- ----- ----- -1.024 1.273 ----- RESID 103 (R): ----- ----- ----- -1.279 0.626 ----- RESID 104 (Q): ----- ----- ----- -0.482 -2.256 ----- RESID 105 (M): ----- ----- ----- 2.622 4.183 ----- RESID 106 (G): ----- ----- ----- 0.579 ----- ----- RESID 107 (W): ----- ----- ----- 2.536 2.919 ----- RESID 108 (A): ----- ----- ----- 1.547 1.270 ----- RESID 109 (L): ----- ----- ----- 0.880 0.702 ----- RESID 110 (A): ----- ----- ----- 0.788 1.561 ----- RESID 111 (D): ----- ----- ----- 1.928 -1.225 ----- RESID 112 (L): ----- ----- ----- 1.232 0.539 ----- RESID 113 (L): ----- ----- ----- 0.520 0.269 ----- RESID 114 (L): ----- ----- ----- 0.692 1.301 ----- RESID 115 (V): ----- ----- ----- 1.001 1.165 ----- RESID 116 (S): ----- ----- ----- 3.196 0.178 ----- RESID 117 (G): ----- ----- ----- 0.724 ----- ----- RESID 118 (V): ----- ----- ----- 1.865 -0.524 ----- RESID 119 (A): ----- ----- ----- 0.990 0.223 ----- RESID 120 (T): ----- ----- ----- 2.227 -0.851 ----- RESID 121 (A): ----- ----- ----- 1.059 -0.098 ----- RESID 122 (T): ----- ----- ----- 2.735 0.137 ----- RESID 123 (T): ----- ----- ----- 2.946 0.017 ----- RESID 124 (L): ----- ----- ----- 2.463 0.622 ----- RESID 125 (A): ----- ----- ----- 1.427 -0.019 ----- RESID 126 (W): ----- ----- ----- 2.380 0.295 ----- RESID 127 (H): ----- ----- ----- 3.633 1.153 ----- RESID 128 (R): ----- ----- ----- -0.171 0.576 ----- RESID 129 (V): ----- ----- ----- -0.573 1.385 ----- RESID 130 (S): ----- ----- ----- 0.431 -1.268 ----- RESID 131 (P): ----- ----- ----- -1.316 1.794 ----- RESID 132 (P): ----- ----- ----- 1.251 1.667 ----- RESID 133 (A): ----- ----- ----- 0.749 1.316 ----- RESID 134 (A): ----- ----- ----- 1.842 0.781 ----- RESID 135 (R): ----- ----- ----- 0.423 0.241 ----- RESID 136 (L): ----- ----- ----- 0.636 -0.898 ----- RESID 137 (L): ----- ----- ----- -1.582 -0.639 ----- RESID 138 (Y): ----- ----- ----- -1.942 7.350 ----- RESID 139 (P): ----- ----- ----- 1.718 0.844 ----- RESID 140 (Y): ----- ----- ----- 0.833 0.150 ----- RESID 141 (L): ----- ----- ----- 1.429 1.461 ----- RESID 142 (A): ----- ----- ----- 0.540 0.238 ----- RESID 143 (W): ----- ----- ----- 0.614 0.755 ----- RESID 144 (L): ----- ----- ----- 0.626 0.609 ----- RESID 145 (A): ----- ----- ----- 1.607 -0.230 ----- RESID 146 (F): ----- ----- ----- -0.284 0.311 ----- RESID 147 (A): ----- ----- ----- -0.024 0.193 ----- RESID 148 (T): ----- ----- ----- 1.288 -0.367 ----- RESID 149 (V): ----- ----- ----- 1.788 0.585 ----- RESID 150 (L): ----- ----- ----- 0.525 0.396 ----- RESID 151 (N): ----- ----- ----- -0.243 2.163 ----- RESID 152 (Y): ----- ----- ----- 1.910 -0.406 ----- RESID 153 (Y): ----- ----- ----- 1.988 0.749 ----- RESID 154 (V): ----- ----- ----- 1.303 1.431 ----- RESID 155 (W): ----- ----- ----- 0.085 -0.240 ----- RESID 156 (R): ----- ----- ----- 1.120 1.030 ----- RESID 157 (D): ----- ----- ----- 0.574 0.785 ----- RESID 158 (N): ----- ----- ----- 0.028 2.420 ----- RESID 159 (S): ----- ----- ----- 0.130 1.070 ----- RESID 160 (G): ----- ----- ----- 1.215 ----- ----- RESID 161 (R): ----- ----- ----- 0.210 0.240 ----- RESID 162 (R): ----- ----- ----- 0.429 0.145 ----- RESID 163 (G): ----- ----- ----- 1.570 ----- ----- RESID 164 (G): ----- ----- ----- 0.229 ----- ----- RESID 165 (S): ----- ----- ----- 1.034 -0.714 ----- RESID 166 (R): ----- ----- ----- -0.366 0.696 ----- RESID 167 (L): ----- ----- ----- 1.655 -0.519 ----- RESID 168 (A): ----- ----- ----- 1.037 -0.732 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.903 ppm Count: 166 Average Difference: -0.884 +/- 1.690 ppm DATA CS_STAT_INFO CB RMS: 1.289 ppm Count: 146 Average Difference: -0.501 +/- 1.192 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 55.800 55.800 62.498 -6.698 RESID 2 (P): CB 33.900 33.900 32.733 1.167 RESID 3 (E): CA 56.800 56.800 57.982 -1.182 RESID 3 (E): CB 28.900 28.900 29.854 -0.954 RESID 4 (S): CA 63.600 63.600 57.664 5.936 RESID 4 (S): CB 62.300 62.300 65.550 -3.250 RESID 5 (W): CA 59.000 59.000 57.272 1.728 RESID 5 (W): CB 30.100 30.100 30.007 0.093 RESID 6 (V): CA 69.400 69.400 66.861 2.539 RESID 6 (V): CB 29.400 29.400 29.535 -0.135 RESID 7 (P): CA 66.500 66.500 65.556 0.944 RESID 7 (P): CB 31.100 31.100 30.836 0.264 RESID 8 (A): CA 55.600 55.600 55.170 0.429 RESID 8 (A): CB 18.400 18.400 18.479 -0.079 RESID 9 (V): CA 66.800 66.800 66.232 0.568 RESID 9 (V): CB 32.400 32.400 31.696 0.704 RESID 10 (G): CA 48.300 48.300 47.433 0.867 RESID 11 (L): CA 58.600 58.600 57.975 0.625 RESID 11 (L): CB 40.400 40.400 41.649 -1.249 RESID 12 (T): CA 68.500 68.500 64.653 3.847 RESID 12 (T): CB 68.600 68.600 69.628 -1.028 RESID 13 (L): CA 56.800 56.800 56.884 -0.084 RESID 13 (L): CB 44.000 44.000 41.548 2.452 RESID 14 (V): CA 69.100 69.100 69.049 0.051 RESID 14 (V): CB 31.100 31.100 29.414 1.686 RESID 15 (P): CA 67.500 67.500 65.756 1.744 RESID 15 (P): CB 32.300 32.300 29.886 2.414 RESID 16 (S): CA 62.900 62.900 61.288 1.612 RESID 16 (S): CB 63.500 63.500 62.534 0.966 RESID 17 (L): CA 58.800 58.800 57.756 1.044 RESID 17 (L): CB 41.400 41.400 41.427 -0.027 RESID 18 (G): CA 45.200 45.200 46.731 -1.531 RESID 19 (G): CA 47.500 47.500 46.483 1.017 RESID 20 (F): CA 62.200 62.200 61.225 0.975 RESID 20 (F): CB 39.000 39.000 39.585 -0.585 RESID 21 (M): CA 59.200 59.200 57.357 1.843 RESID 21 (M): CB 32.900 32.900 32.470 0.430 RESID 22 (G): CA 48.200 48.200 45.885 2.315 RESID 23 (A): CA 55.100 55.100 54.458 0.642 RESID 23 (A): CB 18.700 18.700 18.469 0.231 RESID 24 (Y): CA 62.200 62.200 60.974 1.226 RESID 24 (Y): CB 39.000 39.000 37.968 1.032 RESID 25 (F): CA 60.600 60.600 61.506 -0.906 RESID 25 (F): CB 40.100 40.100 39.855 0.245 RESID 26 (V): CA 63.700 63.700 64.730 -1.030 RESID 26 (V): CB 32.300 32.300 30.819 1.481 RESID 27 (R): CA 57.300 57.300 59.535 -2.235 RESID 27 (R): CB 31.200 31.200 29.695 1.505 RESID 28 (G): CA 46.900 46.900 45.390 1.510 RESID 29 (E): CA 59.500 59.500 58.887 0.613 RESID 29 (E): CB 30.200 30.200 28.688 1.512 RESID 30 (G): CA 48.700 48.700 47.076 1.624 RESID 31 (L): CA 58.400 58.400 57.079 1.321 RESID 31 (L): CB 42.200 42.200 41.631 0.569 RESID 32 (R): CA 60.200 60.200 58.513 1.687 RESID 32 (R): CB 30.600 30.600 29.934 0.666 RESID 33 (W): CA 61.000 61.000 60.514 0.486 RESID 33 (W): CB 27.900 27.900 28.237 -0.337 RESID 34 (Y): CA 61.000 61.000 61.182 -0.182 RESID 34 (Y): CB 40.300 40.300 38.473 1.827 RESID 35 (A): CA 55.300 55.300 54.303 0.997 RESID 35 (A): CB 18.600 18.600 18.764 -0.164 RESID 36 (G): CA 45.500 45.500 45.455 0.045 RESID 37 (L): CA 54.500 54.500 53.111 1.389 RESID 37 (L): CB 41.700 41.700 43.105 -1.405 RESID 38 (Q): CA 57.100 57.100 54.954 2.146 RESID 38 (Q): CB 28.700 28.700 29.461 -0.761 RESID 39 (K): CA 53.700 53.700 54.057 -0.357 RESID 39 (K): CB 32.800 32.800 32.239 0.561 RESID 40 (P): CA 62.300 62.300 62.604 -0.304 RESID 40 (P): CB 31.600 31.600 31.483 0.117 RESID 41 (S): CA 61.200 61.200 59.585 1.615 RESID 41 (S): CB 63.700 63.700 63.061 0.639 RESID 42 (W): CA 53.600 53.600 55.436 -1.836 RESID 42 (W): CB 27.800 27.800 28.502 -0.702 RESID 43 (H): CA 56.200 56.200 53.582 2.618 RESID 43 (H): CB 29.600 29.600 29.623 -0.023 RESID 44 (P): CA 61.900 61.900 60.744 1.156 RESID 44 (P): CB 31.300 31.300 31.358 -0.058 RESID 45 (P): CA 62.700 62.700 63.018 -0.318 RESID 45 (P): CB 33.300 33.300 32.332 0.968 RESID 46 (R): CA 60.700 60.700 58.934 1.766 RESID 46 (R): CB 30.500 30.500 29.635 0.865 RESID 47 (W): CA 58.900 58.900 59.378 -0.478 RESID 47 (W): CB 28.500 28.500 28.170 0.330 RESID 48 (T): CA 63.800 63.800 63.651 0.149 RESID 48 (T): CB 70.000 70.000 68.915 1.085 RESID 49 (L): CA 59.200 59.200 56.123 3.077 RESID 49 (L): CB 42.100 42.100 41.813 0.287 RESID 50 (A): CA 57.100 57.100 56.027 1.073 RESID 50 (A): CB 16.000 16.000 15.950 0.050 RESID 51 (P): CA 59.300 59.300 64.437 -5.137 RESID 51 (P): CB 31.100 31.100 30.050 1.050 RESID 52 (I): CA 66.900 66.900 64.160 2.740 RESID 52 (I): CB 37.800 37.800 36.361 1.439 RESID 53 (W): CA 62.200 62.200 58.721 3.479 RESID 53 (W): CB 30.500 30.500 28.529 1.971 RESID 54 (G): CA 48.200 48.200 47.232 0.968 RESID 55 (T): CA 68.700 68.700 65.603 3.097 RESID 55 (T): CB 67.800 67.800 68.619 -0.819 RESID 56 (L): CA 58.700 58.700 57.997 0.703 RESID 56 (L): CB 42.000 42.000 41.300 0.701 RESID 57 (Y): CA 60.100 60.100 59.898 0.202 RESID 57 (Y): CB 38.600 38.600 37.579 1.021 RESID 58 (S): CA 62.800 62.800 61.443 1.357 RESID 58 (S): CB 63.200 63.200 62.519 0.681 RESID 59 (A): CA 56.200 56.200 54.983 1.217 RESID 59 (A): CB 18.500 18.500 18.163 0.337 RESID 60 (M): CA 59.400 59.400 59.928 -0.528 RESID 60 (M): CB 32.300 32.300 32.788 -0.488 RESID 61 (G): CA 48.400 48.400 47.767 0.633 RESID 62 (Y): CA 62.500 62.500 59.817 2.683 RESID 62 (Y): CB 38.500 38.500 37.897 0.603 RESID 63 (G): CA 48.900 48.900 47.179 1.721 RESID 64 (S): CA 62.400 62.400 61.543 0.857 RESID 64 (S): CB 62.400 62.400 63.264 -0.864 RESID 65 (Y): CA 60.700 60.700 60.438 0.262 RESID 65 (Y): CB 37.000 37.000 37.817 -0.817 RESID 66 (I): CA 65.600 65.600 64.446 1.154 RESID 66 (I): CB 37.000 37.000 37.600 -0.600 RESID 67 (V): CA 67.900 67.900 66.517 1.383 RESID 67 (V): CB 31.500 31.500 31.421 0.079 RESID 68 (W): CA 62.300 62.300 56.926 5.374 RESID 68 (W): CB 29.300 29.300 27.979 1.321 RESID 69 (K): CA 59.400 59.400 58.366 1.034 RESID 69 (K): CB 32.200 32.200 31.261 0.939 RESID 70 (E): CA 58.800 58.800 58.420 0.380 RESID 70 (E): CB 29.600 29.600 29.436 0.164 RESID 71 (L): CA 55.300 55.300 55.435 -0.135 RESID 71 (L): CB 42.200 42.200 42.499 -0.299 RESID 72 (G): CA 45.600 45.600 44.520 1.080 RESID 73 (G): CA 42.900 42.900 44.969 -2.069 RESID 74 (F): CA 57.400 57.400 58.967 -1.567 RESID 74 (F): CB 37.600 37.600 39.502 -1.902 RESID 75 (T): CA 60.300 60.300 59.814 0.486 RESID 75 (T): CB 72.200 72.200 70.478 1.722 RESID 76 (E): CA 60.800 60.800 60.578 0.223 RESID 76 (E): CB 29.600 29.600 29.429 0.171 RESID 77 (D): CA 56.800 56.800 56.430 0.370 RESID 77 (D): CB 41.400 41.400 40.577 0.823 RESID 78 (A): CA 52.800 52.800 54.270 -1.470 RESID 78 (A): CB 20.600 20.600 19.677 0.923 RESID 79 (M): CA 60.700 60.700 59.272 1.428 RESID 79 (M): CB 33.300 33.300 32.627 0.673 RESID 80 (V): CA 68.800 68.800 68.348 0.452 RESID 80 (V): CB 29.400 29.400 29.134 0.267 RESID 81 (P): CA 67.400 67.400 65.983 1.417 RESID 81 (P): CB 32.200 32.200 31.651 0.549 RESID 82 (L): CA 56.800 56.800 58.457 -1.657 RESID 82 (L): CB 41.500 41.500 41.779 -0.279 RESID 83 (G): CA 48.200 48.200 46.927 1.273 RESID 84 (L): CA 59.000 59.000 57.224 1.776 RESID 84 (L): CB 42.100 42.100 41.871 0.229 RESID 85 (Y): CA 61.600 61.600 61.702 -0.102 RESID 85 (Y): CB 39.600 39.600 38.118 1.482 RESID 86 (T): CA 68.000 68.000 67.249 0.751 RESID 86 (T): CB 67.800 67.800 68.162 -0.362 RESID 87 (G): CA 47.900 47.900 46.555 1.345 RESID 88 (Q): CA 58.700 58.700 58.345 0.355 RESID 88 (Q): CB 29.100 29.100 28.328 0.772 RESID 89 (L): CA 57.800 57.800 58.174 -0.374 RESID 89 (L): CB 41.900 41.900 41.203 0.697 RESID 90 (A): CA 55.600 55.600 54.978 0.622 RESID 90 (A): CB 17.900 17.900 18.020 -0.120 RESID 91 (L): CA 58.000 58.000 57.834 0.166 RESID 91 (L): CB 42.200 42.200 41.706 0.494 RESID 92 (N): CA 59.000 59.000 55.487 3.513 RESID 92 (N): CB 39.300 39.300 39.398 -0.098 RESID 93 (W): CA 57.400 57.400 58.966 -1.566 RESID 93 (W): CB 29.700 29.700 29.682 0.018 RESID 94 (A): CA 53.600 53.600 52.392 1.208 RESID 94 (A): CB 18.800 18.800 16.983 1.817 RESID 95 (W): CA 65.900 65.900 56.652 9.248 RESID 95 (W): CB 28.700 28.700 27.873 0.827 RESID 97 (P): CA 67.500 67.500 64.147 3.353 RESID 97 (P): CB 32.100 32.100 30.997 1.103 RESID 98 (I): CA 66.600 66.600 60.600 6.000 RESID 98 (I): CB 39.500 39.500 36.470 3.030 RESID 99 (F): CA 62.300 62.300 61.488 0.812 RESID 99 (F): CB 39.700 39.700 38.227 1.473 RESID 100 (F): CA 61.200 61.200 59.543 1.657 RESID 100 (F): CB 39.400 39.400 37.081 2.318 RESID 101 (G): CA 47.600 47.600 46.505 1.095 RESID 102 (A): CA 52.000 52.000 53.730 -1.730 RESID 102 (A): CB 18.600 18.600 17.899 0.701 RESID 103 (R): CA 55.600 55.600 56.556 -0.956 RESID 103 (R): CB 31.000 31.000 30.686 0.314 RESID 104 (Q): CA 53.300 53.300 53.539 -0.239 RESID 104 (Q): CB 29.200 29.200 31.191 -1.991 RESID 105 (M): CA 60.600 60.600 56.514 4.086 RESID 105 (M): CB 36.100 36.100 31.491 4.609 RESID 106 (G): CA 46.500 46.500 45.568 0.932 RESID 107 (W): CA 59.800 59.800 57.476 2.324 RESID 107 (W): CB 30.200 30.200 27.595 2.605 RESID 108 (A): CA 55.700 55.700 54.003 1.697 RESID 108 (A): CB 19.300 19.300 18.155 1.145 RESID 109 (L): CA 58.700 58.700 57.953 0.748 RESID 109 (L): CB 41.900 41.900 41.041 0.859 RESID 110 (A): CA 56.000 56.000 55.185 0.815 RESID 110 (A): CB 18.700 18.700 16.938 1.762 RESID 111 (D): CA 58.400 58.400 56.379 2.021 RESID 111 (D): CB 38.400 38.400 39.886 -1.486 RESID 112 (L): CA 58.600 58.600 57.769 0.831 RESID 112 (L): CB 41.700 41.700 41.670 0.030 RESID 113 (L): CA 58.900 58.900 58.052 0.848 RESID 113 (L): CB 42.100 42.100 41.840 0.260 RESID 114 (L): CA 58.800 58.800 58.026 0.774 RESID 114 (L): CB 42.100 42.100 40.386 1.714 RESID 115 (V): CA 68.000 68.000 66.841 1.159 RESID 115 (V): CB 32.200 32.200 31.076 1.124 RESID 116 (S): CA 63.900 63.900 61.441 2.459 RESID 116 (S): CB 63.000 63.000 62.825 0.174 RESID 117 (G): CA 48.000 48.000 47.030 0.970 RESID 118 (V): CA 67.200 67.200 65.053 2.147 RESID 118 (V): CB 31.700 31.700 32.223 -0.523 RESID 119 (A): CA 56.600 56.600 55.763 0.837 RESID 119 (A): CB 18.500 18.500 18.354 0.146 RESID 120 (T): CA 69.400 69.400 66.894 2.506 RESID 120 (T): CB 67.600 67.600 68.384 -0.784 RESID 121 (A): CA 56.200 56.200 55.309 0.891 RESID 121 (A): CB 18.200 18.200 18.050 0.150 RESID 122 (T): CA 68.200 68.200 66.009 2.191 RESID 122 (T): CB 68.400 68.400 68.239 0.161 RESID 123 (T): CA 68.700 68.700 65.757 2.943 RESID 123 (T): CB 68.800 68.800 68.733 0.067 RESID 124 (L): CA 59.000 59.000 56.426 2.574 RESID 124 (L): CB 42.100 42.100 41.883 0.217 RESID 125 (A): CA 55.500 55.500 54.269 1.231 RESID 125 (A): CB 18.800 18.800 18.633 0.167 RESID 126 (W): CA 60.600 60.600 58.984 1.616 RESID 126 (W): CB 29.200 29.200 28.810 0.390 RESID 127 (H): CA 61.900 61.900 58.169 3.731 RESID 127 (H): CB 30.700 30.700 29.329 1.371 RESID 128 (R): CA 58.500 58.500 58.821 -0.321 RESID 128 (R): CB 30.800 30.800 29.514 1.286 RESID 129 (V): CA 63.900 63.900 64.167 -0.267 RESID 129 (V): CB 34.200 34.200 32.604 1.596 RESID 130 (S): CA 55.500 55.500 55.847 -0.347 RESID 130 (S): CB 63.400 63.400 64.039 -0.639 RESID 131 (P): CA 63.800 63.800 64.985 -1.185 RESID 131 (P): CB 32.300 32.300 30.375 1.925 RESID 132 (P): CA 67.400 67.400 65.481 1.919 RESID 132 (P): CB 32.400 32.400 30.917 1.483 RESID 133 (A): CA 55.400 55.400 55.059 0.341 RESID 133 (A): CB 19.200 19.200 18.020 1.180 RESID 134 (A): CA 55.800 55.800 53.780 2.020 RESID 134 (A): CB 18.600 18.600 17.869 0.731 RESID 135 (R): CA 58.600 58.600 57.606 0.994 RESID 135 (R): CB 30.500 30.500 30.165 0.335 RESID 136 (L): CA 57.600 57.600 56.674 0.926 RESID 136 (L): CB 41.200 41.200 42.422 -1.222 RESID 137 (L): CA 55.000 55.000 55.614 -0.614 RESID 137 (L): CB 42.200 42.200 42.766 -0.566 RESID 138 (Y): CA 60.500 60.500 62.627 -2.127 RESID 138 (Y): CB 42.700 42.700 35.360 7.340 RESID 139 (P): CA 65.900 65.900 64.427 1.473 RESID 139 (P): CB 31.000 31.000 30.043 0.957 RESID 140 (Y): CA 58.800 58.800 57.586 1.214 RESID 140 (Y): CB 38.200 38.200 36.792 1.408 RESID 141 (L): CA 58.500 58.500 57.435 1.065 RESID 141 (L): CB 41.600 41.600 40.830 0.770 RESID 142 (A): CA 55.600 55.600 55.019 0.581 RESID 142 (A): CB 18.400 18.400 17.963 0.437 RESID 143 (W): CA 60.300 60.300 59.530 0.770 RESID 143 (W): CB 30.300 30.300 29.614 0.686 RESID 144 (L): CA 58.100 58.100 57.524 0.576 RESID 144 (L): CB 41.500 41.500 40.917 0.583 RESID 145 (A): CA 56.200 56.200 54.517 1.683 RESID 145 (A): CB 17.700 17.700 18.123 -0.423 RESID 146 (F): CA 61.100 61.100 61.731 -0.631 RESID 146 (F): CB 39.400 39.400 39.187 0.213 RESID 147 (A): CA 55.100 55.100 55.304 -0.204 RESID 147 (A): CB 17.800 17.800 17.765 0.035 RESID 148 (T): CA 68.400 68.400 66.986 1.414 RESID 148 (T): CB 68.100 68.100 68.319 -0.219 RESID 149 (V): CA 68.000 68.000 66.066 1.935 RESID 149 (V): CB 31.700 31.700 31.134 0.566 RESID 150 (L): CA 59.400 59.400 58.922 0.478 RESID 150 (L): CB 42.100 42.100 41.692 0.408 RESID 151 (N): CA 56.500 56.500 56.881 -0.381 RESID 151 (N): CB 40.700 40.700 38.561 2.139 RESID 152 (Y): CA 63.500 63.500 61.852 1.648 RESID 152 (Y): CB 37.900 37.900 38.567 -0.667 RESID 153 (Y): CA 64.000 64.000 61.997 2.003 RESID 153 (Y): CB 39.000 39.000 38.788 0.211 RESID 154 (V): CA 67.300 67.300 66.586 0.714 RESID 154 (V): CB 32.700 32.700 31.374 1.326 RESID 155 (W): CA 61.300 61.300 58.746 2.554 RESID 155 (W): CB 28.300 28.300 29.171 -0.871 RESID 156 (R): CA 59.400 59.400 58.650 0.750 RESID 156 (R): CB 30.500 30.500 29.167 1.333 RESID 157 (D): CA 56.400 56.400 56.191 0.208 RESID 157 (D): CB 41.500 41.500 40.920 0.580 RESID 158 (N): CA 53.900 53.900 52.818 1.082 RESID 158 (N): CB 41.700 41.700 39.796 1.904 RESID 159 (S): CA 60.000 60.000 59.467 0.533 RESID 159 (S): CB 64.300 64.300 63.011 1.289 RESID 160 (G): CA 45.700 45.700 44.062 1.638 RESID 161 (R): CA 56.600 56.600 55.657 0.943 RESID 161 (R): CB 31.100 31.100 29.133 1.967 RESID 162 (R): CA 56.600 56.600 55.986 0.614 RESID 162 (R): CB 31.000 31.000 30.714 0.286 RESID 163 (G): CA 45.800 45.800 44.674 1.126 RESID 164 (G): CA 45.700 45.700 46.004 -0.304 RESID 165 (S): CA 58.800 58.800 57.362 1.438 RESID 165 (S): CB 64.400 64.400 64.334 0.066 RESID 166 (R): CA 56.600 56.600 55.489 1.111 RESID 166 (R): CB 31.100 31.100 30.569 0.531 RESID 167 (L): CA 55.700 55.700 55.068 0.632 RESID 167 (L): CB 42.800 42.800 42.137 0.663 RESID 168 (A): CA 52.600 52.600 51.697 0.903 RESID 168 (A): CB 19.700 19.700 20.288 -0.588 N HA C CA CB H RESID 3 (E): ----- ----- ----- -1.182 -0.954 ----- RESID 4 (S): ----- ----- ----- 5.936 -3.250 ----- RESID 5 (W): ----- ----- ----- 1.728 0.093 ----- RESID 6 (V): ----- ----- ----- 2.539 -0.135 ----- RESID 7 (P): ----- ----- ----- 0.944 0.264 ----- RESID 8 (A): ----- ----- ----- 0.429 -0.079 ----- RESID 9 (V): ----- ----- ----- 0.568 0.704 ----- RESID 10 (G): ----- ----- ----- 0.867 ----- ----- RESID 11 (L): ----- ----- ----- 0.625 -1.249 ----- RESID 12 (T): ----- ----- ----- 3.847 -1.028 ----- RESID 13 (L): ----- ----- ----- -0.084 2.452 ----- RESID 14 (V): ----- ----- ----- 0.051 1.686 ----- RESID 15 (P): ----- ----- ----- 1.744 2.414 ----- RESID 16 (S): ----- ----- ----- 1.612 0.966 ----- RESID 17 (L): ----- ----- ----- 1.044 -0.027 ----- RESID 18 (G): ----- ----- ----- -1.531 ----- ----- RESID 19 (G): ----- ----- ----- 1.017 ----- ----- RESID 20 (F): ----- ----- ----- 0.975 -0.585 ----- RESID 21 (M): ----- ----- ----- 1.843 0.430 ----- RESID 22 (G): ----- ----- ----- 2.315 ----- ----- RESID 23 (A): ----- ----- ----- 0.642 0.231 ----- RESID 24 (Y): ----- ----- ----- 1.226 1.032 ----- RESID 25 (F): ----- ----- ----- -0.906 0.245 ----- RESID 26 (V): ----- ----- ----- -1.030 1.481 ----- RESID 27 (R): ----- ----- ----- -2.235 1.505 ----- RESID 28 (G): ----- ----- ----- 1.510 ----- ----- RESID 29 (E): ----- ----- ----- 0.613 1.512 ----- RESID 30 (G): ----- ----- ----- 1.624 ----- ----- RESID 31 (L): ----- ----- ----- 1.321 0.569 ----- RESID 32 (R): ----- ----- ----- 1.687 0.666 ----- RESID 33 (W): ----- ----- ----- 0.486 -0.337 ----- RESID 34 (Y): ----- ----- ----- -0.182 1.827 ----- RESID 35 (A): ----- ----- ----- 0.997 -0.164 ----- RESID 36 (G): ----- ----- ----- 0.045 ----- ----- RESID 37 (L): ----- ----- ----- 1.389 -1.405 ----- RESID 38 (Q): ----- ----- ----- 2.146 -0.761 ----- RESID 39 (K): ----- ----- ----- -0.357 0.561 ----- RESID 40 (P): ----- ----- ----- -0.304 0.117 ----- RESID 41 (S): ----- ----- ----- 1.615 0.639 ----- RESID 42 (W): ----- ----- ----- -1.836 -0.702 ----- RESID 43 (H): ----- ----- ----- 2.618 -0.023 ----- RESID 44 (P): ----- ----- ----- 1.156 -0.058 ----- RESID 45 (P): ----- ----- ----- -0.318 0.968 ----- RESID 46 (R): ----- ----- ----- 1.766 0.865 ----- RESID 47 (W): ----- ----- ----- -0.478 0.330 ----- RESID 48 (T): ----- ----- ----- 0.149 1.085 ----- RESID 49 (L): ----- ----- ----- 3.077 0.287 ----- RESID 50 (A): ----- ----- ----- 1.073 0.050 ----- RESID 51 (P): ----- ----- ----- -5.137 1.050 ----- RESID 52 (I): ----- ----- ----- 2.740 1.439 ----- RESID 53 (W): ----- ----- ----- 3.479 1.971 ----- RESID 54 (G): ----- ----- ----- 0.968 ----- ----- RESID 55 (T): ----- ----- ----- 3.097 -0.819 ----- RESID 56 (L): ----- ----- ----- 0.703 0.701 ----- RESID 57 (Y): ----- ----- ----- 0.202 1.021 ----- RESID 58 (S): ----- ----- ----- 1.357 0.681 ----- RESID 59 (A): ----- ----- ----- 1.217 0.337 ----- RESID 60 (M): ----- ----- ----- -0.528 -0.488 ----- RESID 61 (G): ----- ----- ----- 0.633 ----- ----- RESID 62 (Y): ----- ----- ----- 2.683 0.603 ----- RESID 63 (G): ----- ----- ----- 1.721 ----- ----- RESID 64 (S): ----- ----- ----- 0.857 -0.864 ----- RESID 65 (Y): ----- ----- ----- 0.262 -0.817 ----- RESID 66 (I): ----- ----- ----- 1.154 -0.600 ----- RESID 67 (V): ----- ----- ----- 1.383 0.079 ----- RESID 68 (W): ----- ----- ----- 5.374 1.321 ----- RESID 69 (K): ----- ----- ----- 1.034 0.939 ----- RESID 70 (E): ----- ----- ----- 0.380 0.164 ----- RESID 71 (L): ----- ----- ----- -0.135 -0.299 ----- RESID 72 (G): ----- ----- ----- 1.080 ----- ----- RESID 73 (G): ----- ----- ----- -2.069 ----- ----- RESID 74 (F): ----- ----- ----- -1.567 -1.902 ----- RESID 75 (T): ----- ----- ----- 0.486 1.722 ----- RESID 76 (E): ----- ----- ----- 0.223 0.171 ----- RESID 77 (D): ----- ----- ----- 0.370 0.823 ----- RESID 78 (A): ----- ----- ----- -1.470 0.923 ----- RESID 79 (M): ----- ----- ----- 1.428 0.673 ----- RESID 80 (V): ----- ----- ----- 0.452 0.267 ----- RESID 81 (P): ----- ----- ----- 1.417 0.549 ----- RESID 82 (L): ----- ----- ----- -1.657 -0.279 ----- RESID 83 (G): ----- ----- ----- 1.273 ----- ----- RESID 84 (L): ----- ----- ----- 1.776 0.229 ----- RESID 85 (Y): ----- ----- ----- -0.102 1.482 ----- RESID 86 (T): ----- ----- ----- 0.751 -0.362 ----- RESID 87 (G): ----- ----- ----- 1.345 ----- ----- RESID 88 (Q): ----- ----- ----- 0.355 0.772 ----- RESID 89 (L): ----- ----- ----- -0.374 0.697 ----- RESID 90 (A): ----- ----- ----- 0.622 -0.120 ----- RESID 91 (L): ----- ----- ----- 0.166 0.494 ----- RESID 92 (N): ----- ----- ----- 3.513 -0.098 ----- RESID 93 (W): ----- ----- ----- -1.566 0.018 ----- RESID 94 (A): ----- ----- ----- 1.208 1.817 ----- RESID 95 (W): ----- ----- ----- 9.248 0.827 ----- RESID 97 (P): ----- ----- ----- 3.353 1.103 ----- RESID 98 (I): ----- ----- ----- 6.000 3.030 ----- RESID 99 (F): ----- ----- ----- 0.812 1.473 ----- RESID 100 (F): ----- ----- ----- 1.657 2.318 ----- RESID 101 (G): ----- ----- ----- 1.095 ----- ----- RESID 102 (A): ----- ----- ----- -1.730 0.701 ----- RESID 103 (R): ----- ----- ----- -0.956 0.314 ----- RESID 104 (Q): ----- ----- ----- -0.239 -1.991 ----- RESID 105 (M): ----- ----- ----- 4.086 4.609 ----- RESID 106 (G): ----- ----- ----- 0.932 ----- ----- RESID 107 (W): ----- ----- ----- 2.324 2.605 ----- RESID 108 (A): ----- ----- ----- 1.697 1.145 ----- RESID 109 (L): ----- ----- ----- 0.748 0.859 ----- RESID 110 (A): ----- ----- ----- 0.815 1.762 ----- RESID 111 (D): ----- ----- ----- 2.021 -1.486 ----- RESID 112 (L): ----- ----- ----- 0.831 0.030 ----- RESID 113 (L): ----- ----- ----- 0.848 0.260 ----- RESID 114 (L): ----- ----- ----- 0.774 1.714 ----- RESID 115 (V): ----- ----- ----- 1.159 1.124 ----- RESID 116 (S): ----- ----- ----- 2.459 0.174 ----- RESID 117 (G): ----- ----- ----- 0.970 ----- ----- RESID 118 (V): ----- ----- ----- 2.147 -0.523 ----- RESID 119 (A): ----- ----- ----- 0.837 0.146 ----- RESID 120 (T): ----- ----- ----- 2.506 -0.784 ----- RESID 121 (A): ----- ----- ----- 0.891 0.150 ----- RESID 122 (T): ----- ----- ----- 2.191 0.161 ----- RESID 123 (T): ----- ----- ----- 2.943 0.067 ----- RESID 124 (L): ----- ----- ----- 2.574 0.217 ----- RESID 125 (A): ----- ----- ----- 1.231 0.167 ----- RESID 126 (W): ----- ----- ----- 1.616 0.390 ----- RESID 127 (H): ----- ----- ----- 3.731 1.371 ----- RESID 128 (R): ----- ----- ----- -0.321 1.286 ----- RESID 129 (V): ----- ----- ----- -0.267 1.596 ----- RESID 130 (S): ----- ----- ----- -0.347 -0.639 ----- RESID 131 (P): ----- ----- ----- -1.185 1.925 ----- RESID 132 (P): ----- ----- ----- 1.919 1.483 ----- RESID 133 (A): ----- ----- ----- 0.341 1.180 ----- RESID 134 (A): ----- ----- ----- 2.020 0.731 ----- RESID 135 (R): ----- ----- ----- 0.994 0.335 ----- RESID 136 (L): ----- ----- ----- 0.926 -1.222 ----- RESID 137 (L): ----- ----- ----- -0.614 -0.566 ----- RESID 138 (Y): ----- ----- ----- -2.127 7.340 ----- RESID 139 (P): ----- ----- ----- 1.473 0.957 ----- RESID 140 (Y): ----- ----- ----- 1.214 1.408 ----- RESID 141 (L): ----- ----- ----- 1.065 0.770 ----- RESID 142 (A): ----- ----- ----- 0.581 0.437 ----- RESID 143 (W): ----- ----- ----- 0.770 0.686 ----- RESID 144 (L): ----- ----- ----- 0.576 0.583 ----- RESID 145 (A): ----- ----- ----- 1.683 -0.423 ----- RESID 146 (F): ----- ----- ----- -0.631 0.213 ----- RESID 147 (A): ----- ----- ----- -0.204 0.035 ----- RESID 148 (T): ----- ----- ----- 1.414 -0.219 ----- RESID 149 (V): ----- ----- ----- 1.935 0.566 ----- RESID 150 (L): ----- ----- ----- 0.478 0.408 ----- RESID 151 (N): ----- ----- ----- -0.381 2.139 ----- RESID 152 (Y): ----- ----- ----- 1.648 -0.667 ----- RESID 153 (Y): ----- ----- ----- 2.003 0.211 ----- RESID 154 (V): ----- ----- ----- 0.714 1.326 ----- RESID 155 (W): ----- ----- ----- 2.554 -0.871 ----- RESID 156 (R): ----- ----- ----- 0.750 1.333 ----- RESID 157 (D): ----- ----- ----- 0.208 0.580 ----- RESID 158 (N): ----- ----- ----- 1.082 1.904 ----- RESID 159 (S): ----- ----- ----- 0.533 1.289 ----- RESID 160 (G): ----- ----- ----- 1.638 ----- ----- RESID 161 (R): ----- ----- ----- 0.943 1.967 ----- RESID 162 (R): ----- ----- ----- 0.614 0.286 ----- RESID 163 (G): ----- ----- ----- 1.126 ----- ----- RESID 164 (G): ----- ----- ----- -0.304 ----- ----- RESID 165 (S): ----- ----- ----- 1.438 0.066 ----- RESID 166 (R): ----- ----- ----- 1.111 0.531 ----- RESID 167 (L): ----- ----- ----- 0.632 0.663 ----- RESID 168 (A): ----- ----- ----- 0.903 -0.588 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.934 ppm Count: 166 Average Difference: -0.938 +/- 1.696 ppm DATA CS_STAT_INFO CB RMS: 1.287 ppm Count: 146 Average Difference: -0.539 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 55.800 55.800 62.936 -7.136 RESID 2 (P): CB 33.900 33.900 30.673 3.227 RESID 3 (E): CA 56.800 56.800 57.318 -0.518 RESID 3 (E): CB 28.900 28.900 30.010 -1.110 RESID 4 (S): CA 63.600 63.600 59.039 4.561 RESID 4 (S): CB 62.300 62.300 63.339 -1.039 RESID 5 (W): CA 59.000 59.000 57.112 1.887 RESID 5 (W): CB 30.100 30.100 30.538 -0.438 RESID 6 (V): CA 69.400 69.400 67.099 2.301 RESID 6 (V): CB 29.400 29.400 30.026 -0.626 RESID 7 (P): CA 66.500 66.500 65.833 0.667 RESID 7 (P): CB 31.100 31.100 30.709 0.391 RESID 8 (A): CA 55.600 55.600 55.196 0.404 RESID 8 (A): CB 18.400 18.400 18.555 -0.155 RESID 9 (V): CA 66.800 66.800 66.858 -0.058 RESID 9 (V): CB 32.400 32.400 31.312 1.088 RESID 10 (G): CA 48.300 48.300 47.425 0.875 RESID 11 (L): CA 58.600 58.600 57.645 0.955 RESID 11 (L): CB 40.400 40.400 41.830 -1.430 RESID 12 (T): CA 68.500 68.500 64.429 4.071 RESID 12 (T): CB 68.600 68.600 69.459 -0.859 RESID 13 (L): CA 56.800 56.800 56.921 -0.121 RESID 13 (L): CB 44.000 44.000 41.857 2.143 RESID 14 (V): CA 69.100 69.100 68.854 0.246 RESID 14 (V): CB 31.100 31.100 29.139 1.961 RESID 15 (P): CA 67.500 67.500 65.089 2.411 RESID 15 (P): CB 32.300 32.300 30.087 2.213 RESID 16 (S): CA 62.900 62.900 60.912 1.988 RESID 16 (S): CB 63.500 63.500 62.799 0.701 RESID 17 (L): CA 58.800 58.800 57.825 0.975 RESID 17 (L): CB 41.400 41.400 41.586 -0.186 RESID 18 (G): CA 45.200 45.200 47.369 -2.169 RESID 19 (G): CA 47.500 47.500 46.133 1.367 RESID 20 (F): CA 62.200 62.200 61.493 0.707 RESID 20 (F): CB 39.000 39.000 39.812 -0.812 RESID 21 (M): CA 59.200 59.200 58.108 1.093 RESID 21 (M): CB 32.900 32.900 32.775 0.125 RESID 22 (G): CA 48.200 48.200 46.073 2.127 RESID 23 (A): CA 55.100 55.100 54.294 0.806 RESID 23 (A): CB 18.700 18.700 18.526 0.174 RESID 24 (Y): CA 62.200 62.200 60.294 1.907 RESID 24 (Y): CB 39.000 39.000 37.836 1.165 RESID 25 (F): CA 60.600 60.600 61.079 -0.479 RESID 25 (F): CB 40.100 40.100 39.559 0.541 RESID 26 (V): CA 63.700 63.700 65.118 -1.418 RESID 26 (V): CB 32.300 32.300 31.280 1.020 RESID 27 (R): CA 57.300 57.300 59.077 -1.777 RESID 27 (R): CB 31.200 31.200 30.227 0.973 RESID 28 (G): CA 46.900 46.900 45.515 1.385 RESID 29 (E): CA 59.500 59.500 58.942 0.558 RESID 29 (E): CB 30.200 30.200 28.997 1.203 RESID 30 (G): CA 48.700 48.700 46.770 1.930 RESID 31 (L): CA 58.400 58.400 57.505 0.895 RESID 31 (L): CB 42.200 42.200 41.561 0.639 RESID 32 (R): CA 60.200 60.200 58.414 1.786 RESID 32 (R): CB 30.600 30.600 30.005 0.595 RESID 33 (W): CA 61.000 61.000 60.291 0.709 RESID 33 (W): CB 27.900 27.900 29.348 -1.448 RESID 34 (Y): CA 61.000 61.000 61.575 -0.575 RESID 34 (Y): CB 40.300 40.300 38.295 2.005 RESID 35 (A): CA 55.300 55.300 54.005 1.295 RESID 35 (A): CB 18.600 18.600 18.392 0.208 RESID 36 (G): CA 45.500 45.500 45.735 -0.235 RESID 37 (L): CA 54.500 54.500 52.483 2.017 RESID 37 (L): CB 41.700 41.700 42.747 -1.047 RESID 38 (Q): CA 57.100 57.100 56.328 0.772 RESID 38 (Q): CB 28.700 28.700 28.302 0.398 RESID 39 (K): CA 53.700 53.700 52.621 1.079 RESID 39 (K): CB 32.800 32.800 35.138 -2.338 RESID 40 (P): CA 62.300 62.300 61.881 0.419 RESID 40 (P): CB 31.600 31.600 29.404 2.196 RESID 41 (S): CA 61.200 61.200 60.556 0.644 RESID 41 (S): CB 63.700 63.700 62.359 1.341 RESID 42 (W): CA 53.600 53.600 56.041 -2.441 RESID 42 (W): CB 27.800 27.800 28.588 -0.788 RESID 43 (H): CA 56.200 56.200 55.044 1.156 RESID 43 (H): CB 29.600 29.600 29.503 0.097 RESID 44 (P): CA 61.900 61.900 62.990 -1.090 RESID 44 (P): CB 31.300 31.300 31.334 -0.034 RESID 45 (P): CA 62.700 62.700 62.905 -0.205 RESID 45 (P): CB 33.300 33.300 32.957 0.343 RESID 46 (R): CA 60.700 60.700 59.442 1.258 RESID 46 (R): CB 30.500 30.500 29.556 0.944 RESID 47 (W): CA 58.900 58.900 59.735 -0.835 RESID 47 (W): CB 28.500 28.500 28.335 0.165 RESID 48 (T): CA 63.800 63.800 64.057 -0.257 RESID 48 (T): CB 70.000 70.000 69.061 0.939 RESID 49 (L): CA 59.200 59.200 55.875 3.325 RESID 49 (L): CB 42.100 42.100 41.468 0.632 RESID 50 (A): CA 57.100 57.100 56.446 0.654 RESID 50 (A): CB 16.000 16.000 16.406 -0.406 RESID 51 (P): CA 59.300 59.300 64.529 -5.229 RESID 51 (P): CB 31.100 31.100 30.027 1.073 RESID 52 (I): CA 66.900 66.900 64.318 2.582 RESID 52 (I): CB 37.800 37.800 36.126 1.674 RESID 53 (W): CA 62.200 62.200 58.276 3.924 RESID 53 (W): CB 30.500 30.500 29.198 1.302 RESID 54 (G): CA 48.200 48.200 47.224 0.976 RESID 55 (T): CA 68.700 68.700 65.466 3.234 RESID 55 (T): CB 67.800 67.800 68.691 -0.891 RESID 56 (L): CA 58.700 58.700 57.941 0.759 RESID 56 (L): CB 42.000 42.000 41.317 0.683 RESID 57 (Y): CA 60.100 60.100 60.071 0.029 RESID 57 (Y): CB 38.600 38.600 37.781 0.819 RESID 58 (S): CA 62.800 62.800 61.967 0.833 RESID 58 (S): CB 63.200 63.200 62.832 0.368 RESID 59 (A): CA 56.200 56.200 55.045 1.155 RESID 59 (A): CB 18.500 18.500 18.087 0.413 RESID 60 (M): CA 59.400 59.400 59.604 -0.204 RESID 60 (M): CB 32.300 32.300 32.782 -0.482 RESID 61 (G): CA 48.400 48.400 47.288 1.113 RESID 62 (Y): CA 62.500 62.500 60.429 2.071 RESID 62 (Y): CB 38.500 38.500 38.073 0.427 RESID 63 (G): CA 48.900 48.900 47.368 1.532 RESID 64 (S): CA 62.400 62.400 61.094 1.306 RESID 64 (S): CB 62.400 62.400 62.456 -0.056 RESID 65 (Y): CA 60.700 60.700 60.492 0.208 RESID 65 (Y): CB 37.000 37.000 38.173 -1.173 RESID 66 (I): CA 65.600 65.600 64.406 1.194 RESID 66 (I): CB 37.000 37.000 37.789 -0.789 RESID 67 (V): CA 67.900 67.900 65.726 2.174 RESID 67 (V): CB 31.500 31.500 30.061 1.439 RESID 68 (W): CA 62.300 62.300 58.051 4.249 RESID 68 (W): CB 29.300 29.300 28.547 0.753 RESID 69 (K): CA 59.400 59.400 58.781 0.619 RESID 69 (K): CB 32.200 32.200 31.308 0.892 RESID 70 (E): CA 58.800 58.800 58.361 0.439 RESID 70 (E): CB 29.600 29.600 29.509 0.091 RESID 71 (L): CA 55.300 55.300 55.460 -0.160 RESID 71 (L): CB 42.200 42.200 42.026 0.174 RESID 72 (G): CA 45.600 45.600 44.685 0.915 RESID 73 (G): CA 42.900 42.900 44.839 -1.939 RESID 74 (F): CA 57.400 57.400 59.323 -1.923 RESID 74 (F): CB 37.600 37.600 39.594 -1.994 RESID 75 (T): CA 60.300 60.300 59.678 0.622 RESID 75 (T): CB 72.200 72.200 70.117 2.083 RESID 76 (E): CA 60.800 60.800 59.382 1.418 RESID 76 (E): CB 29.600 29.600 29.451 0.149 RESID 77 (D): CA 56.800 56.800 55.670 1.129 RESID 77 (D): CB 41.400 41.400 41.125 0.275 RESID 78 (A): CA 52.800 52.800 54.148 -1.348 RESID 78 (A): CB 20.600 20.600 19.479 1.121 RESID 79 (M): CA 60.700 60.700 59.270 1.430 RESID 79 (M): CB 33.300 33.300 32.278 1.022 RESID 80 (V): CA 68.800 68.800 68.688 0.112 RESID 80 (V): CB 29.400 29.400 29.546 -0.146 RESID 81 (P): CA 67.400 67.400 66.382 1.018 RESID 81 (P): CB 32.200 32.200 31.783 0.417 RESID 82 (L): CA 56.800 56.800 58.782 -1.982 RESID 82 (L): CB 41.500 41.500 41.492 0.008 RESID 83 (G): CA 48.200 48.200 47.216 0.984 RESID 84 (L): CA 59.000 59.000 57.284 1.716 RESID 84 (L): CB 42.100 42.100 41.937 0.163 RESID 85 (Y): CA 61.600 61.600 60.927 0.673 RESID 85 (Y): CB 39.600 39.600 38.234 1.366 RESID 86 (T): CA 68.000 68.000 66.671 1.329 RESID 86 (T): CB 67.800 67.800 68.542 -0.742 RESID 87 (G): CA 47.900 47.900 46.635 1.265 RESID 88 (Q): CA 58.700 58.700 58.534 0.166 RESID 88 (Q): CB 29.100 29.100 28.422 0.678 RESID 89 (L): CA 57.800 57.800 57.527 0.273 RESID 89 (L): CB 41.900 41.900 41.253 0.647 RESID 90 (A): CA 55.600 55.600 55.221 0.379 RESID 90 (A): CB 17.900 17.900 18.272 -0.372 RESID 91 (L): CA 58.000 58.000 57.845 0.155 RESID 91 (L): CB 42.200 42.200 41.661 0.539 RESID 92 (N): CA 59.000 59.000 55.693 3.307 RESID 92 (N): CB 39.300 39.300 39.391 -0.091 RESID 93 (W): CA 57.400 57.400 56.492 0.908 RESID 93 (W): CB 29.700 29.700 29.482 0.218 RESID 94 (A): CA 53.600 53.600 52.916 0.684 RESID 94 (A): CB 18.800 18.800 17.284 1.516 RESID 95 (W): CA 65.900 65.900 56.457 9.443 RESID 95 (W): CB 28.700 28.700 27.974 0.726 RESID 97 (P): CA 67.500 67.500 64.602 2.898 RESID 97 (P): CB 32.100 32.100 31.142 0.958 RESID 98 (I): CA 66.600 66.600 61.368 5.232 RESID 98 (I): CB 39.500 39.500 36.850 2.650 RESID 99 (F): CA 62.300 62.300 62.151 0.149 RESID 99 (F): CB 39.700 39.700 38.496 1.204 RESID 100 (F): CA 61.200 61.200 59.011 2.189 RESID 100 (F): CB 39.400 39.400 38.449 0.951 RESID 101 (G): CA 47.600 47.600 45.465 2.135 RESID 102 (A): CA 52.000 52.000 53.785 -1.786 RESID 102 (A): CB 18.600 18.600 17.686 0.914 RESID 103 (R): CA 55.600 55.600 56.773 -1.173 RESID 103 (R): CB 31.000 31.000 29.502 1.498 RESID 104 (Q): CA 53.300 53.300 52.912 0.388 RESID 104 (Q): CB 29.200 29.200 31.582 -2.382 RESID 105 (M): CA 60.600 60.600 57.964 2.636 RESID 105 (M): CB 36.100 36.100 31.708 4.392 RESID 106 (G): CA 46.500 46.500 46.037 0.463 RESID 107 (W): CA 59.800 59.800 57.289 2.511 RESID 107 (W): CB 30.200 30.200 27.273 2.927 RESID 108 (A): CA 55.700 55.700 53.855 1.845 RESID 108 (A): CB 19.300 19.300 17.824 1.476 RESID 109 (L): CA 58.700 58.700 57.749 0.951 RESID 109 (L): CB 41.900 41.900 41.197 0.703 RESID 110 (A): CA 56.000 56.000 54.792 1.208 RESID 110 (A): CB 18.700 18.700 17.328 1.372 RESID 111 (D): CA 58.400 58.400 56.399 2.001 RESID 111 (D): CB 38.400 38.400 39.990 -1.591 RESID 112 (L): CA 58.600 58.600 57.852 0.748 RESID 112 (L): CB 41.700 41.700 41.733 -0.033 RESID 113 (L): CA 58.900 58.900 58.402 0.498 RESID 113 (L): CB 42.100 42.100 41.745 0.355 RESID 114 (L): CA 58.800 58.800 58.252 0.548 RESID 114 (L): CB 42.100 42.100 40.863 1.237 RESID 115 (V): CA 68.000 68.000 67.313 0.687 RESID 115 (V): CB 32.200 32.200 30.921 1.279 RESID 116 (S): CA 63.900 63.900 60.968 2.932 RESID 116 (S): CB 63.000 63.000 62.787 0.213 RESID 117 (G): CA 48.000 48.000 47.298 0.702 RESID 118 (V): CA 67.200 67.200 64.780 2.420 RESID 118 (V): CB 31.700 31.700 31.613 0.087 RESID 119 (A): CA 56.600 56.600 55.423 1.177 RESID 119 (A): CB 18.500 18.500 18.656 -0.156 RESID 120 (T): CA 69.400 69.400 66.199 3.201 RESID 120 (T): CB 67.600 67.600 68.308 -0.708 RESID 121 (A): CA 56.200 56.200 55.218 0.982 RESID 121 (A): CB 18.200 18.200 18.325 -0.125 RESID 122 (T): CA 68.200 68.200 65.303 2.897 RESID 122 (T): CB 68.400 68.400 67.602 0.798 RESID 123 (T): CA 68.700 68.700 65.196 3.504 RESID 123 (T): CB 68.800 68.800 68.846 -0.046 RESID 124 (L): CA 59.000 59.000 56.741 2.259 RESID 124 (L): CB 42.100 42.100 41.416 0.684 RESID 125 (A): CA 55.500 55.500 54.199 1.301 RESID 125 (A): CB 18.800 18.800 19.085 -0.285 RESID 126 (W): CA 60.600 60.600 58.093 2.507 RESID 126 (W): CB 29.200 29.200 28.787 0.413 RESID 127 (H): CA 61.900 61.900 58.212 3.688 RESID 127 (H): CB 30.700 30.700 29.437 1.263 RESID 128 (R): CA 58.500 58.500 58.802 -0.302 RESID 128 (R): CB 30.800 30.800 30.298 0.502 RESID 129 (V): CA 63.900 63.900 64.504 -0.604 RESID 129 (V): CB 34.200 34.200 32.785 1.415 RESID 130 (S): CA 55.500 55.500 55.829 -0.329 RESID 130 (S): CB 63.400 63.400 64.426 -1.026 RESID 131 (P): CA 63.800 63.800 64.966 -1.167 RESID 131 (P): CB 32.300 32.300 30.661 1.639 RESID 132 (P): CA 67.400 67.400 65.893 1.507 RESID 132 (P): CB 32.400 32.400 30.789 1.611 RESID 133 (A): CA 55.400 55.400 54.752 0.648 RESID 133 (A): CB 19.200 19.200 17.848 1.352 RESID 134 (A): CA 55.800 55.800 54.167 1.633 RESID 134 (A): CB 18.600 18.600 17.771 0.829 RESID 135 (R): CA 58.600 58.600 57.987 0.613 RESID 135 (R): CB 30.500 30.500 30.199 0.301 RESID 136 (L): CA 57.600 57.600 56.945 0.655 RESID 136 (L): CB 41.200 41.200 42.249 -1.050 RESID 137 (L): CA 55.000 55.000 56.264 -1.264 RESID 137 (L): CB 42.200 42.200 42.811 -0.611 RESID 138 (Y): CA 60.500 60.500 62.236 -1.736 RESID 138 (Y): CB 42.700 42.700 35.338 7.362 RESID 139 (P): CA 65.900 65.900 63.901 1.999 RESID 139 (P): CB 31.000 31.000 29.910 1.090 RESID 140 (Y): CA 58.800 58.800 57.997 0.803 RESID 140 (Y): CB 38.200 38.200 37.680 0.520 RESID 141 (L): CA 58.500 58.500 56.990 1.510 RESID 141 (L): CB 41.600 41.600 40.516 1.084 RESID 142 (A): CA 55.600 55.600 55.053 0.547 RESID 142 (A): CB 18.400 18.400 18.073 0.327 RESID 143 (W): CA 60.300 60.300 59.537 0.763 RESID 143 (W): CB 30.300 30.300 29.471 0.829 RESID 144 (L): CA 58.100 58.100 57.503 0.597 RESID 144 (L): CB 41.500 41.500 40.846 0.654 RESID 145 (A): CA 56.200 56.200 54.811 1.389 RESID 145 (A): CB 17.700 17.700 17.928 -0.228 RESID 146 (F): CA 61.100 61.100 61.368 -0.268 RESID 146 (F): CB 39.400 39.400 39.154 0.246 RESID 147 (A): CA 55.100 55.100 55.051 0.049 RESID 147 (A): CB 17.800 17.800 17.758 0.042 RESID 148 (T): CA 68.400 68.400 66.828 1.572 RESID 148 (T): CB 68.100 68.100 68.497 -0.397 RESID 149 (V): CA 68.000 68.000 66.056 1.944 RESID 149 (V): CB 31.700 31.700 30.905 0.794 RESID 150 (L): CA 59.400 59.400 58.980 0.420 RESID 150 (L): CB 42.100 42.100 41.830 0.270 RESID 151 (N): CA 56.500 56.500 56.542 -0.042 RESID 151 (N): CB 40.700 40.700 38.270 2.429 RESID 152 (Y): CA 63.500 63.500 62.033 1.467 RESID 152 (Y): CB 37.900 37.900 38.516 -0.616 RESID 153 (Y): CA 64.000 64.000 62.114 1.886 RESID 153 (Y): CB 39.000 39.000 38.503 0.497 RESID 154 (V): CA 67.300 67.300 66.569 0.731 RESID 154 (V): CB 32.700 32.700 31.244 1.456 RESID 155 (W): CA 61.300 61.300 60.789 0.511 RESID 155 (W): CB 28.300 28.300 28.402 -0.102 RESID 156 (R): CA 59.400 59.400 58.304 1.096 RESID 156 (R): CB 30.500 30.500 29.568 0.932 RESID 157 (D): CA 56.400 56.400 55.439 0.961 RESID 157 (D): CB 41.500 41.500 41.404 0.097 RESID 158 (N): CA 53.900 53.900 53.508 0.392 RESID 158 (N): CB 41.700 41.700 39.310 2.390 RESID 159 (S): CA 60.000 60.000 59.636 0.364 RESID 159 (S): CB 64.300 64.300 62.682 1.618 RESID 160 (G): CA 45.700 45.700 44.832 0.868 RESID 161 (R): CA 56.600 56.600 56.309 0.291 RESID 161 (R): CB 31.100 31.100 30.943 0.157 RESID 162 (R): CA 56.600 56.600 56.328 0.272 RESID 162 (R): CB 31.000 31.000 30.837 0.164 RESID 163 (G): CA 45.800 45.800 44.587 1.213 RESID 164 (G): CA 45.700 45.700 44.908 0.791 RESID 165 (S): CA 58.800 58.800 57.965 0.835 RESID 165 (S): CB 64.400 64.400 63.496 0.904 RESID 166 (R): CA 56.600 56.600 55.662 0.938 RESID 166 (R): CB 31.100 31.100 31.182 -0.082 RESID 167 (L): CA 55.700 55.700 55.218 0.482 RESID 167 (L): CB 42.800 42.800 41.482 1.318 RESID 168 (A): CA 52.600 52.600 52.646 -0.046 RESID 168 (A): CB 19.700 19.700 18.631 1.069 N HA C CA CB H RESID 3 (E): ----- ----- ----- -0.518 -1.110 ----- RESID 4 (S): ----- ----- ----- 4.561 -1.039 ----- RESID 5 (W): ----- ----- ----- 1.887 -0.438 ----- RESID 6 (V): ----- ----- ----- 2.301 -0.626 ----- RESID 7 (P): ----- ----- ----- 0.667 0.391 ----- RESID 8 (A): ----- ----- ----- 0.404 -0.155 ----- RESID 9 (V): ----- ----- ----- -0.058 1.088 ----- RESID 10 (G): ----- ----- ----- 0.875 ----- ----- RESID 11 (L): ----- ----- ----- 0.955 -1.430 ----- RESID 12 (T): ----- ----- ----- 4.071 -0.859 ----- RESID 13 (L): ----- ----- ----- -0.121 2.143 ----- RESID 14 (V): ----- ----- ----- 0.246 1.961 ----- RESID 15 (P): ----- ----- ----- 2.411 2.213 ----- RESID 16 (S): ----- ----- ----- 1.988 0.701 ----- RESID 17 (L): ----- ----- ----- 0.975 -0.186 ----- RESID 18 (G): ----- ----- ----- -2.169 ----- ----- RESID 19 (G): ----- ----- ----- 1.367 ----- ----- RESID 20 (F): ----- ----- ----- 0.707 -0.812 ----- RESID 21 (M): ----- ----- ----- 1.093 0.125 ----- RESID 22 (G): ----- ----- ----- 2.127 ----- ----- RESID 23 (A): ----- ----- ----- 0.806 0.174 ----- RESID 24 (Y): ----- ----- ----- 1.907 1.165 ----- RESID 25 (F): ----- ----- ----- -0.479 0.541 ----- RESID 26 (V): ----- ----- ----- -1.418 1.020 ----- RESID 27 (R): ----- ----- ----- -1.777 0.973 ----- RESID 28 (G): ----- ----- ----- 1.385 ----- ----- RESID 29 (E): ----- ----- ----- 0.558 1.203 ----- RESID 30 (G): ----- ----- ----- 1.930 ----- ----- RESID 31 (L): ----- ----- ----- 0.895 0.639 ----- RESID 32 (R): ----- ----- ----- 1.786 0.595 ----- RESID 33 (W): ----- ----- ----- 0.709 -1.448 ----- RESID 34 (Y): ----- ----- ----- -0.575 2.005 ----- RESID 35 (A): ----- ----- ----- 1.295 0.208 ----- RESID 36 (G): ----- ----- ----- -0.235 ----- ----- RESID 37 (L): ----- ----- ----- 2.017 -1.047 ----- RESID 38 (Q): ----- ----- ----- 0.772 0.398 ----- RESID 39 (K): ----- ----- ----- 1.079 -2.338 ----- RESID 40 (P): ----- ----- ----- 0.419 2.196 ----- RESID 41 (S): ----- ----- ----- 0.644 1.341 ----- RESID 42 (W): ----- ----- ----- -2.441 -0.788 ----- RESID 43 (H): ----- ----- ----- 1.156 0.097 ----- RESID 44 (P): ----- ----- ----- -1.090 -0.034 ----- RESID 45 (P): ----- ----- ----- -0.205 0.343 ----- RESID 46 (R): ----- ----- ----- 1.258 0.944 ----- RESID 47 (W): ----- ----- ----- -0.835 0.165 ----- RESID 48 (T): ----- ----- ----- -0.257 0.939 ----- RESID 49 (L): ----- ----- ----- 3.325 0.632 ----- RESID 50 (A): ----- ----- ----- 0.654 -0.406 ----- RESID 51 (P): ----- ----- ----- -5.229 1.073 ----- RESID 52 (I): ----- ----- ----- 2.582 1.674 ----- RESID 53 (W): ----- ----- ----- 3.924 1.302 ----- RESID 54 (G): ----- ----- ----- 0.976 ----- ----- RESID 55 (T): ----- ----- ----- 3.234 -0.891 ----- RESID 56 (L): ----- ----- ----- 0.759 0.683 ----- RESID 57 (Y): ----- ----- ----- 0.029 0.819 ----- RESID 58 (S): ----- ----- ----- 0.833 0.368 ----- RESID 59 (A): ----- ----- ----- 1.155 0.413 ----- RESID 60 (M): ----- ----- ----- -0.204 -0.482 ----- RESID 61 (G): ----- ----- ----- 1.113 ----- ----- RESID 62 (Y): ----- ----- ----- 2.071 0.427 ----- RESID 63 (G): ----- ----- ----- 1.532 ----- ----- RESID 64 (S): ----- ----- ----- 1.306 -0.056 ----- RESID 65 (Y): ----- ----- ----- 0.208 -1.173 ----- RESID 66 (I): ----- ----- ----- 1.194 -0.789 ----- RESID 67 (V): ----- ----- ----- 2.174 1.439 ----- RESID 68 (W): ----- ----- ----- 4.249 0.753 ----- RESID 69 (K): ----- ----- ----- 0.619 0.892 ----- RESID 70 (E): ----- ----- ----- 0.439 0.091 ----- RESID 71 (L): ----- ----- ----- -0.160 0.174 ----- RESID 72 (G): ----- ----- ----- 0.915 ----- ----- RESID 73 (G): ----- ----- ----- -1.939 ----- ----- RESID 74 (F): ----- ----- ----- -1.923 -1.994 ----- RESID 75 (T): ----- ----- ----- 0.622 2.083 ----- RESID 76 (E): ----- ----- ----- 1.418 0.149 ----- RESID 77 (D): ----- ----- ----- 1.129 0.275 ----- RESID 78 (A): ----- ----- ----- -1.348 1.121 ----- RESID 79 (M): ----- ----- ----- 1.430 1.022 ----- RESID 80 (V): ----- ----- ----- 0.112 -0.146 ----- RESID 81 (P): ----- ----- ----- 1.018 0.417 ----- RESID 82 (L): ----- ----- ----- -1.982 0.008 ----- RESID 83 (G): ----- ----- ----- 0.984 ----- ----- RESID 84 (L): ----- ----- ----- 1.716 0.163 ----- RESID 85 (Y): ----- ----- ----- 0.673 1.366 ----- RESID 86 (T): ----- ----- ----- 1.329 -0.742 ----- RESID 87 (G): ----- ----- ----- 1.265 ----- ----- RESID 88 (Q): ----- ----- ----- 0.166 0.678 ----- RESID 89 (L): ----- ----- ----- 0.273 0.647 ----- RESID 90 (A): ----- ----- ----- 0.379 -0.372 ----- RESID 91 (L): ----- ----- ----- 0.155 0.539 ----- RESID 92 (N): ----- ----- ----- 3.307 -0.091 ----- RESID 93 (W): ----- ----- ----- 0.908 0.218 ----- RESID 94 (A): ----- ----- ----- 0.684 1.516 ----- RESID 95 (W): ----- ----- ----- 9.443 0.726 ----- RESID 97 (P): ----- ----- ----- 2.898 0.958 ----- RESID 98 (I): ----- ----- ----- 5.232 2.650 ----- RESID 99 (F): ----- ----- ----- 0.149 1.204 ----- RESID 100 (F): ----- ----- ----- 2.189 0.951 ----- RESID 101 (G): ----- ----- ----- 2.135 ----- ----- RESID 102 (A): ----- ----- ----- -1.786 0.914 ----- RESID 103 (R): ----- ----- ----- -1.173 1.498 ----- RESID 104 (Q): ----- ----- ----- 0.388 -2.382 ----- RESID 105 (M): ----- ----- ----- 2.636 4.392 ----- RESID 106 (G): ----- ----- ----- 0.463 ----- ----- RESID 107 (W): ----- ----- ----- 2.511 2.927 ----- RESID 108 (A): ----- ----- ----- 1.845 1.476 ----- RESID 109 (L): ----- ----- ----- 0.951 0.703 ----- RESID 110 (A): ----- ----- ----- 1.208 1.372 ----- RESID 111 (D): ----- ----- ----- 2.001 -1.591 ----- RESID 112 (L): ----- ----- ----- 0.748 -0.033 ----- RESID 113 (L): ----- ----- ----- 0.498 0.355 ----- RESID 114 (L): ----- ----- ----- 0.548 1.237 ----- RESID 115 (V): ----- ----- ----- 0.687 1.279 ----- RESID 116 (S): ----- ----- ----- 2.932 0.213 ----- RESID 117 (G): ----- ----- ----- 0.702 ----- ----- RESID 118 (V): ----- ----- ----- 2.420 0.087 ----- RESID 119 (A): ----- ----- ----- 1.177 -0.156 ----- RESID 120 (T): ----- ----- ----- 3.201 -0.708 ----- RESID 121 (A): ----- ----- ----- 0.982 -0.125 ----- RESID 122 (T): ----- ----- ----- 2.897 0.798 ----- RESID 123 (T): ----- ----- ----- 3.504 -0.046 ----- RESID 124 (L): ----- ----- ----- 2.259 0.684 ----- RESID 125 (A): ----- ----- ----- 1.301 -0.285 ----- RESID 126 (W): ----- ----- ----- 2.507 0.413 ----- RESID 127 (H): ----- ----- ----- 3.688 1.263 ----- RESID 128 (R): ----- ----- ----- -0.302 0.502 ----- RESID 129 (V): ----- ----- ----- -0.604 1.415 ----- RESID 130 (S): ----- ----- ----- -0.329 -1.026 ----- RESID 131 (P): ----- ----- ----- -1.167 1.639 ----- RESID 132 (P): ----- ----- ----- 1.507 1.611 ----- RESID 133 (A): ----- ----- ----- 0.648 1.352 ----- RESID 134 (A): ----- ----- ----- 1.633 0.829 ----- RESID 135 (R): ----- ----- ----- 0.613 0.301 ----- RESID 136 (L): ----- ----- ----- 0.655 -1.050 ----- RESID 137 (L): ----- ----- ----- -1.264 -0.611 ----- RESID 138 (Y): ----- ----- ----- -1.736 7.362 ----- RESID 139 (P): ----- ----- ----- 1.999 1.090 ----- RESID 140 (Y): ----- ----- ----- 0.803 0.520 ----- RESID 141 (L): ----- ----- ----- 1.510 1.084 ----- RESID 142 (A): ----- ----- ----- 0.547 0.327 ----- RESID 143 (W): ----- ----- ----- 0.763 0.829 ----- RESID 144 (L): ----- ----- ----- 0.597 0.654 ----- RESID 145 (A): ----- ----- ----- 1.389 -0.228 ----- RESID 146 (F): ----- ----- ----- -0.268 0.246 ----- RESID 147 (A): ----- ----- ----- 0.049 0.042 ----- RESID 148 (T): ----- ----- ----- 1.572 -0.397 ----- RESID 149 (V): ----- ----- ----- 1.944 0.794 ----- RESID 150 (L): ----- ----- ----- 0.420 0.270 ----- RESID 151 (N): ----- ----- ----- -0.042 2.429 ----- RESID 152 (Y): ----- ----- ----- 1.467 -0.616 ----- RESID 153 (Y): ----- ----- ----- 1.886 0.497 ----- RESID 154 (V): ----- ----- ----- 0.731 1.456 ----- RESID 155 (W): ----- ----- ----- 0.511 -0.102 ----- RESID 156 (R): ----- ----- ----- 1.096 0.932 ----- RESID 157 (D): ----- ----- ----- 0.961 0.097 ----- RESID 158 (N): ----- ----- ----- 0.392 2.390 ----- RESID 159 (S): ----- ----- ----- 0.364 1.618 ----- RESID 160 (G): ----- ----- ----- 0.868 ----- ----- RESID 161 (R): ----- ----- ----- 0.291 0.157 ----- RESID 162 (R): ----- ----- ----- 0.272 0.164 ----- RESID 163 (G): ----- ----- ----- 1.213 ----- ----- RESID 164 (G): ----- ----- ----- 0.791 ----- ----- RESID 165 (S): ----- ----- ----- 0.835 0.904 ----- RESID 166 (R): ----- ----- ----- 0.938 -0.082 ----- RESID 167 (L): ----- ----- ----- 0.482 1.318 ----- RESID 168 (A): ----- ----- ----- -0.046 1.069 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.893 ppm Count: 166 Average Difference: -0.898 +/- 1.671 ppm DATA CS_STAT_INFO CB RMS: 1.298 ppm Count: 146 Average Difference: -0.540 +/- 1.184 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 55.800 55.800 63.233 -7.433 RESID 2 (P): CB 33.900 33.900 32.271 1.629 RESID 3 (E): CA 56.800 56.800 58.048 -1.248 RESID 3 (E): CB 28.900 28.900 29.748 -0.848 RESID 4 (S): CA 63.600 63.600 58.061 5.539 RESID 4 (S): CB 62.300 62.300 63.509 -1.209 RESID 5 (W): CA 59.000 59.000 57.501 1.499 RESID 5 (W): CB 30.100 30.100 30.203 -0.103 RESID 6 (V): CA 69.400 69.400 67.056 2.344 RESID 6 (V): CB 29.400 29.400 29.958 -0.558 RESID 7 (P): CA 66.500 66.500 66.347 0.153 RESID 7 (P): CB 31.100 31.100 30.506 0.594 RESID 8 (A): CA 55.600 55.600 54.986 0.613 RESID 8 (A): CB 18.400 18.400 18.462 -0.062 RESID 9 (V): CA 66.800 66.800 66.078 0.722 RESID 9 (V): CB 32.400 32.400 31.482 0.918 RESID 10 (G): CA 48.300 48.300 47.295 1.005 RESID 11 (L): CA 58.600 58.600 58.103 0.497 RESID 11 (L): CB 40.400 40.400 41.715 -1.315 RESID 12 (T): CA 68.500 68.500 65.454 3.046 RESID 12 (T): CB 68.600 68.600 68.587 0.013 RESID 13 (L): CA 56.800 56.800 56.785 0.014 RESID 13 (L): CB 44.000 44.000 41.962 2.038 RESID 14 (V): CA 69.100 69.100 68.650 0.450 RESID 14 (V): CB 31.100 31.100 28.973 2.127 RESID 15 (P): CA 67.500 67.500 65.497 2.003 RESID 15 (P): CB 32.300 32.300 29.755 2.545 RESID 16 (S): CA 62.900 62.900 61.357 1.543 RESID 16 (S): CB 63.500 63.500 62.655 0.845 RESID 17 (L): CA 58.800 58.800 57.724 1.076 RESID 17 (L): CB 41.400 41.400 41.421 -0.021 RESID 18 (G): CA 45.200 45.200 46.904 -1.704 RESID 19 (G): CA 47.500 47.500 46.275 1.225 RESID 20 (F): CA 62.200 62.200 60.672 1.528 RESID 20 (F): CB 39.000 39.000 39.584 -0.584 RESID 21 (M): CA 59.200 59.200 57.876 1.324 RESID 21 (M): CB 32.900 32.900 32.602 0.298 RESID 22 (G): CA 48.200 48.200 45.981 2.219 RESID 23 (A): CA 55.100 55.100 54.504 0.596 RESID 23 (A): CB 18.700 18.700 18.505 0.195 RESID 24 (Y): CA 62.200 62.200 61.124 1.076 RESID 24 (Y): CB 39.000 39.000 37.970 1.030 RESID 25 (F): CA 60.600 60.600 61.451 -0.851 RESID 25 (F): CB 40.100 40.100 39.697 0.403 RESID 26 (V): CA 63.700 63.700 64.913 -1.213 RESID 26 (V): CB 32.300 32.300 31.330 0.970 RESID 27 (R): CA 57.300 57.300 59.724 -2.424 RESID 27 (R): CB 31.200 31.200 29.810 1.390 RESID 28 (G): CA 46.900 46.900 45.587 1.313 RESID 29 (E): CA 59.500 59.500 59.218 0.282 RESID 29 (E): CB 30.200 30.200 28.824 1.376 RESID 30 (G): CA 48.700 48.700 47.000 1.700 RESID 31 (L): CA 58.400 58.400 57.356 1.044 RESID 31 (L): CB 42.200 42.200 41.672 0.528 RESID 32 (R): CA 60.200 60.200 58.360 1.840 RESID 32 (R): CB 30.600 30.600 30.076 0.524 RESID 33 (W): CA 61.000 61.000 60.900 0.100 RESID 33 (W): CB 27.900 27.900 29.116 -1.216 RESID 34 (Y): CA 61.000 61.000 60.947 0.053 RESID 34 (Y): CB 40.300 40.300 38.499 1.801 RESID 35 (A): CA 55.300 55.300 53.298 2.002 RESID 35 (A): CB 18.600 18.600 18.969 -0.369 RESID 36 (G): CA 45.500 45.500 45.296 0.204 RESID 37 (L): CA 54.500 54.500 52.929 1.571 RESID 37 (L): CB 41.700 41.700 43.478 -1.778 RESID 38 (Q): CA 57.100 57.100 56.267 0.834 RESID 38 (Q): CB 28.700 28.700 28.042 0.658 RESID 39 (K): CA 53.700 53.700 52.895 0.805 RESID 39 (K): CB 32.800 32.800 35.642 -2.842 RESID 40 (P): CA 62.300 62.300 63.205 -0.905 RESID 40 (P): CB 31.600 31.600 31.202 0.398 RESID 41 (S): CA 61.200 61.200 60.071 1.129 RESID 41 (S): CB 63.700 63.700 62.941 0.759 RESID 42 (W): CA 53.600 53.600 56.198 -2.598 RESID 42 (W): CB 27.800 27.800 29.041 -1.240 RESID 43 (H): CA 56.200 56.200 56.645 -0.445 RESID 43 (H): CB 29.600 29.600 29.540 0.060 RESID 44 (P): CA 61.900 61.900 62.914 -1.014 RESID 44 (P): CB 31.300 31.300 31.103 0.197 RESID 45 (P): CA 62.700 62.700 63.532 -0.832 RESID 45 (P): CB 33.300 33.300 32.482 0.818 RESID 46 (R): CA 60.700 60.700 59.157 1.543 RESID 46 (R): CB 30.500 30.500 29.212 1.288 RESID 47 (W): CA 58.900 58.900 58.987 -0.087 RESID 47 (W): CB 28.500 28.500 27.901 0.599 RESID 48 (T): CA 63.800 63.800 64.360 -0.560 RESID 48 (T): CB 70.000 70.000 68.564 1.436 RESID 49 (L): CA 59.200 59.200 55.712 3.488 RESID 49 (L): CB 42.100 42.100 42.192 -0.092 RESID 50 (A): CA 57.100 57.100 56.422 0.678 RESID 50 (A): CB 16.000 16.000 16.343 -0.343 RESID 51 (P): CA 59.300 59.300 64.558 -5.258 RESID 51 (P): CB 31.100 31.100 30.035 1.065 RESID 52 (I): CA 66.900 66.900 64.342 2.558 RESID 52 (I): CB 37.800 37.800 36.087 1.713 RESID 53 (W): CA 62.200 62.200 58.262 3.938 RESID 53 (W): CB 30.500 30.500 29.375 1.125 RESID 54 (G): CA 48.200 48.200 47.246 0.954 RESID 55 (T): CA 68.700 68.700 67.439 1.261 RESID 55 (T): CB 67.800 67.800 68.544 -0.744 RESID 56 (L): CA 58.700 58.700 57.668 1.032 RESID 56 (L): CB 42.000 42.000 41.336 0.664 RESID 57 (Y): CA 60.100 60.100 59.334 0.765 RESID 57 (Y): CB 38.600 38.600 37.844 0.756 RESID 58 (S): CA 62.800 62.800 61.372 1.428 RESID 58 (S): CB 63.200 63.200 62.640 0.560 RESID 59 (A): CA 56.200 56.200 54.573 1.627 RESID 59 (A): CB 18.500 18.500 17.961 0.539 RESID 60 (M): CA 59.400 59.400 59.569 -0.169 RESID 60 (M): CB 32.300 32.300 32.674 -0.374 RESID 61 (G): CA 48.400 48.400 47.453 0.947 RESID 62 (Y): CA 62.500 62.500 58.183 4.317 RESID 62 (Y): CB 38.500 38.500 37.212 1.288 RESID 63 (G): CA 48.900 48.900 47.218 1.682 RESID 64 (S): CA 62.400 62.400 61.251 1.149 RESID 64 (S): CB 62.400 62.400 62.354 0.046 RESID 65 (Y): CA 60.700 60.700 60.837 -0.137 RESID 65 (Y): CB 37.000 37.000 38.085 -1.085 RESID 66 (I): CA 65.600 65.600 65.140 0.460 RESID 66 (I): CB 37.000 37.000 37.752 -0.752 RESID 67 (V): CA 67.900 67.900 66.481 1.419 RESID 67 (V): CB 31.500 31.500 29.844 1.656 RESID 68 (W): CA 62.300 62.300 57.933 4.367 RESID 68 (W): CB 29.300 29.300 28.665 0.635 RESID 69 (K): CA 59.400 59.400 58.784 0.616 RESID 69 (K): CB 32.200 32.200 31.267 0.933 RESID 70 (E): CA 58.800 58.800 58.281 0.519 RESID 70 (E): CB 29.600 29.600 29.466 0.134 RESID 71 (L): CA 55.300 55.300 55.316 -0.015 RESID 71 (L): CB 42.200 42.200 41.699 0.501 RESID 72 (G): CA 45.600 45.600 44.607 0.993 RESID 73 (G): CA 42.900 42.900 44.828 -1.928 RESID 74 (F): CA 57.400 57.400 59.239 -1.839 RESID 74 (F): CB 37.600 37.600 39.640 -2.040 RESID 75 (T): CA 60.300 60.300 59.666 0.633 RESID 75 (T): CB 72.200 72.200 70.083 2.117 RESID 76 (E): CA 60.800 60.800 59.530 1.270 RESID 76 (E): CB 29.600 29.600 29.447 0.153 RESID 77 (D): CA 56.800 56.800 55.718 1.083 RESID 77 (D): CB 41.400 41.400 40.728 0.672 RESID 78 (A): CA 52.800 52.800 53.719 -0.919 RESID 78 (A): CB 20.600 20.600 19.300 1.300 RESID 79 (M): CA 60.700 60.700 59.125 1.575 RESID 79 (M): CB 33.300 33.300 32.498 0.802 RESID 80 (V): CA 68.800 68.800 68.526 0.274 RESID 80 (V): CB 29.400 29.400 29.002 0.398 RESID 81 (P): CA 67.400 67.400 66.477 0.923 RESID 81 (P): CB 32.200 32.200 31.917 0.283 RESID 82 (L): CA 56.800 56.800 58.446 -1.646 RESID 82 (L): CB 41.500 41.500 41.654 -0.154 RESID 83 (G): CA 48.200 48.200 47.153 1.047 RESID 84 (L): CA 59.000 59.000 57.677 1.323 RESID 84 (L): CB 42.100 42.100 42.090 0.009 RESID 85 (Y): CA 61.600 61.600 61.019 0.581 RESID 85 (Y): CB 39.600 39.600 37.941 1.659 RESID 86 (T): CA 68.000 68.000 66.736 1.264 RESID 86 (T): CB 67.800 67.800 68.130 -0.330 RESID 87 (G): CA 47.900 47.900 46.847 1.053 RESID 88 (Q): CA 58.700 58.700 58.489 0.211 RESID 88 (Q): CB 29.100 29.100 28.375 0.725 RESID 89 (L): CA 57.800 57.800 57.581 0.219 RESID 89 (L): CB 41.900 41.900 41.203 0.697 RESID 90 (A): CA 55.600 55.600 55.119 0.481 RESID 90 (A): CB 17.900 17.900 18.172 -0.272 RESID 91 (L): CA 58.000 58.000 57.650 0.350 RESID 91 (L): CB 42.200 42.200 41.705 0.495 RESID 92 (N): CA 59.000 59.000 55.215 3.784 RESID 92 (N): CB 39.300 39.300 39.424 -0.124 RESID 93 (W): CA 57.400 57.400 56.978 0.422 RESID 93 (W): CB 29.700 29.700 29.602 0.098 RESID 94 (A): CA 53.600 53.600 52.911 0.689 RESID 94 (A): CB 18.800 18.800 17.288 1.512 RESID 95 (W): CA 65.900 65.900 56.499 9.401 RESID 95 (W): CB 28.700 28.700 27.848 0.852 RESID 97 (P): CA 67.500 67.500 65.163 2.337 RESID 97 (P): CB 32.100 32.100 31.175 0.925 RESID 98 (I): CA 66.600 66.600 61.074 5.526 RESID 98 (I): CB 39.500 39.500 36.742 2.758 RESID 99 (F): CA 62.300 62.300 61.844 0.456 RESID 99 (F): CB 39.700 39.700 38.483 1.217 RESID 100 (F): CA 61.200 61.200 60.289 0.911 RESID 100 (F): CB 39.400 39.400 38.442 0.958 RESID 101 (G): CA 47.600 47.600 46.279 1.321 RESID 102 (A): CA 52.000 52.000 52.845 -0.845 RESID 102 (A): CB 18.600 18.600 17.754 0.846 RESID 103 (R): CA 55.600 55.600 56.516 -0.916 RESID 103 (R): CB 31.000 31.000 30.351 0.649 RESID 104 (Q): CA 53.300 53.300 53.019 0.281 RESID 104 (Q): CB 29.200 29.200 30.654 -1.454 RESID 105 (M): CA 60.600 60.600 56.494 4.106 RESID 105 (M): CB 36.100 36.100 31.245 4.855 RESID 106 (G): CA 46.500 46.500 45.943 0.557 RESID 107 (W): CA 59.800 59.800 57.106 2.694 RESID 107 (W): CB 30.200 30.200 27.280 2.920 RESID 108 (A): CA 55.700 55.700 53.985 1.715 RESID 108 (A): CB 19.300 19.300 17.934 1.366 RESID 109 (L): CA 58.700 58.700 57.883 0.817 RESID 109 (L): CB 41.900 41.900 41.016 0.884 RESID 110 (A): CA 56.000 56.000 55.581 0.419 RESID 110 (A): CB 18.700 18.700 17.388 1.312 RESID 111 (D): CA 58.400 58.400 56.182 2.218 RESID 111 (D): CB 38.400 38.400 39.658 -1.258 RESID 112 (L): CA 58.600 58.600 58.044 0.556 RESID 112 (L): CB 41.700 41.700 41.859 -0.160 RESID 113 (L): CA 58.900 58.900 58.377 0.523 RESID 113 (L): CB 42.100 42.100 41.775 0.325 RESID 114 (L): CA 58.800 58.800 58.321 0.479 RESID 114 (L): CB 42.100 42.100 40.840 1.260 RESID 115 (V): CA 68.000 68.000 66.945 1.055 RESID 115 (V): CB 32.200 32.200 30.703 1.497 RESID 116 (S): CA 63.900 63.900 61.232 2.668 RESID 116 (S): CB 63.000 63.000 63.212 -0.213 RESID 117 (G): CA 48.000 48.000 47.014 0.986 RESID 118 (V): CA 67.200 67.200 65.174 2.026 RESID 118 (V): CB 31.700 31.700 32.063 -0.363 RESID 119 (A): CA 56.600 56.600 55.601 0.999 RESID 119 (A): CB 18.500 18.500 18.449 0.051 RESID 120 (T): CA 69.400 69.400 66.714 2.686 RESID 120 (T): CB 67.600 67.600 68.756 -1.156 RESID 121 (A): CA 56.200 56.200 55.212 0.987 RESID 121 (A): CB 18.200 18.200 18.362 -0.162 RESID 122 (T): CA 68.200 68.200 65.138 3.062 RESID 122 (T): CB 68.400 68.400 67.409 0.991 RESID 123 (T): CA 68.700 68.700 65.489 3.211 RESID 123 (T): CB 68.800 68.800 68.644 0.156 RESID 124 (L): CA 59.000 59.000 56.369 2.631 RESID 124 (L): CB 42.100 42.100 41.598 0.502 RESID 125 (A): CA 55.500 55.500 54.312 1.188 RESID 125 (A): CB 18.800 18.800 19.146 -0.346 RESID 126 (W): CA 60.600 60.600 58.303 2.297 RESID 126 (W): CB 29.200 29.200 28.948 0.252 RESID 127 (H): CA 61.900 61.900 58.355 3.545 RESID 127 (H): CB 30.700 30.700 29.514 1.186 RESID 128 (R): CA 58.500 58.500 58.288 0.211 RESID 128 (R): CB 30.800 30.800 29.862 0.938 RESID 129 (V): CA 63.900 63.900 64.275 -0.375 RESID 129 (V): CB 34.200 34.200 32.887 1.313 RESID 130 (S): CA 55.500 55.500 54.656 0.844 RESID 130 (S): CB 63.400 63.400 64.451 -1.051 RESID 131 (P): CA 63.800 63.800 65.273 -1.473 RESID 131 (P): CB 32.300 32.300 30.352 1.948 RESID 132 (P): CA 67.400 67.400 66.247 1.153 RESID 132 (P): CB 32.400 32.400 30.785 1.615 RESID 133 (A): CA 55.400 55.400 54.770 0.630 RESID 133 (A): CB 19.200 19.200 18.085 1.115 RESID 134 (A): CA 55.800 55.800 53.977 1.823 RESID 134 (A): CB 18.600 18.600 17.933 0.667 RESID 135 (R): CA 58.600 58.600 58.172 0.428 RESID 135 (R): CB 30.500 30.500 30.275 0.225 RESID 136 (L): CA 57.600 57.600 56.886 0.714 RESID 136 (L): CB 41.200 41.200 42.325 -1.125 RESID 137 (L): CA 55.000 55.000 56.510 -1.510 RESID 137 (L): CB 42.200 42.200 42.626 -0.426 RESID 138 (Y): CA 60.500 60.500 62.165 -1.665 RESID 138 (Y): CB 42.700 42.700 35.438 7.262 RESID 139 (P): CA 65.900 65.900 63.747 2.153 RESID 139 (P): CB 31.000 31.000 30.053 0.947 RESID 140 (Y): CA 58.800 58.800 57.745 1.054 RESID 140 (Y): CB 38.200 38.200 37.742 0.458 RESID 141 (L): CA 58.500 58.500 56.922 1.578 RESID 141 (L): CB 41.600 41.600 40.575 1.025 RESID 142 (A): CA 55.600 55.600 54.874 0.726 RESID 142 (A): CB 18.400 18.400 18.178 0.222 RESID 143 (W): CA 60.300 60.300 59.616 0.684 RESID 143 (W): CB 30.300 30.300 29.499 0.801 RESID 144 (L): CA 58.100 58.100 57.496 0.604 RESID 144 (L): CB 41.500 41.500 40.886 0.613 RESID 145 (A): CA 56.200 56.200 54.700 1.500 RESID 145 (A): CB 17.700 17.700 17.917 -0.217 RESID 146 (F): CA 61.100 61.100 61.136 -0.036 RESID 146 (F): CB 39.400 39.400 39.073 0.327 RESID 147 (A): CA 55.100 55.100 54.933 0.167 RESID 147 (A): CB 17.800 17.800 17.713 0.087 RESID 148 (T): CA 68.400 68.400 66.615 1.785 RESID 148 (T): CB 68.100 68.100 68.713 -0.613 RESID 149 (V): CA 68.000 68.000 65.773 2.227 RESID 149 (V): CB 31.700 31.700 31.020 0.680 RESID 150 (L): CA 59.400 59.400 59.021 0.379 RESID 150 (L): CB 42.100 42.100 41.702 0.398 RESID 151 (N): CA 56.500 56.500 56.578 -0.078 RESID 151 (N): CB 40.700 40.700 37.858 2.842 RESID 152 (Y): CA 63.500 63.500 62.441 1.059 RESID 152 (Y): CB 37.900 37.900 38.309 -0.408 RESID 153 (Y): CA 64.000 64.000 62.396 1.604 RESID 153 (Y): CB 39.000 39.000 38.446 0.554 RESID 154 (V): CA 67.300 67.300 66.341 0.959 RESID 154 (V): CB 32.700 32.700 31.151 1.549 RESID 155 (W): CA 61.300 61.300 61.673 -0.373 RESID 155 (W): CB 28.300 28.300 28.292 0.008 RESID 156 (R): CA 59.400 59.400 58.443 0.958 RESID 156 (R): CB 30.500 30.500 29.276 1.224 RESID 157 (D): CA 56.400 56.400 56.375 0.025 RESID 157 (D): CB 41.500 41.500 40.495 1.005 RESID 158 (N): CA 53.900 53.900 54.331 -0.431 RESID 158 (N): CB 41.700 41.700 39.177 2.523 RESID 159 (S): CA 60.000 60.000 58.998 1.002 RESID 159 (S): CB 64.300 64.300 64.064 0.236 RESID 160 (G): CA 45.700 45.700 44.897 0.803 RESID 161 (R): CA 56.600 56.600 55.271 1.329 RESID 161 (R): CB 31.100 31.100 31.059 0.041 RESID 162 (R): CA 56.600 56.600 56.128 0.472 RESID 162 (R): CB 31.000 31.000 30.841 0.159 RESID 163 (G): CA 45.800 45.800 45.480 0.320 RESID 164 (G): CA 45.700 45.700 44.734 0.966 RESID 165 (S): CA 58.800 58.800 57.174 1.626 RESID 165 (S): CB 64.400 64.400 63.967 0.433 RESID 166 (R): CA 56.600 56.600 56.133 0.466 RESID 166 (R): CB 31.100 31.100 29.243 1.857 RESID 167 (L): CA 55.700 55.700 54.404 1.296 RESID 167 (L): CB 42.800 42.800 43.659 -0.859 RESID 168 (A): CA 52.600 52.600 53.924 -1.324 RESID 168 (A): CB 19.700 19.700 17.896 1.804 N HA C CA CB H RESID 3 (E): ----- ----- ----- -1.248 -0.848 ----- RESID 4 (S): ----- ----- ----- 5.539 -1.209 ----- RESID 5 (W): ----- ----- ----- 1.499 -0.103 ----- RESID 6 (V): ----- ----- ----- 2.344 -0.558 ----- RESID 7 (P): ----- ----- ----- 0.153 0.594 ----- RESID 8 (A): ----- ----- ----- 0.613 -0.062 ----- RESID 9 (V): ----- ----- ----- 0.722 0.918 ----- RESID 10 (G): ----- ----- ----- 1.005 ----- ----- RESID 11 (L): ----- ----- ----- 0.497 -1.315 ----- RESID 12 (T): ----- ----- ----- 3.046 0.013 ----- RESID 13 (L): ----- ----- ----- 0.014 2.038 ----- RESID 14 (V): ----- ----- ----- 0.450 2.127 ----- RESID 15 (P): ----- ----- ----- 2.003 2.545 ----- RESID 16 (S): ----- ----- ----- 1.543 0.845 ----- RESID 17 (L): ----- ----- ----- 1.076 -0.021 ----- RESID 18 (G): ----- ----- ----- -1.704 ----- ----- RESID 19 (G): ----- ----- ----- 1.225 ----- ----- RESID 20 (F): ----- ----- ----- 1.528 -0.584 ----- RESID 21 (M): ----- ----- ----- 1.324 0.298 ----- RESID 22 (G): ----- ----- ----- 2.219 ----- ----- RESID 23 (A): ----- ----- ----- 0.596 0.195 ----- RESID 24 (Y): ----- ----- ----- 1.076 1.030 ----- RESID 25 (F): ----- ----- ----- -0.851 0.403 ----- RESID 26 (V): ----- ----- ----- -1.213 0.970 ----- RESID 27 (R): ----- ----- ----- -2.424 1.390 ----- RESID 28 (G): ----- ----- ----- 1.313 ----- ----- RESID 29 (E): ----- ----- ----- 0.282 1.376 ----- RESID 30 (G): ----- ----- ----- 1.700 ----- ----- RESID 31 (L): ----- ----- ----- 1.044 0.528 ----- RESID 32 (R): ----- ----- ----- 1.840 0.524 ----- RESID 33 (W): ----- ----- ----- 0.100 -1.216 ----- RESID 34 (Y): ----- ----- ----- 0.053 1.801 ----- RESID 35 (A): ----- ----- ----- 2.002 -0.369 ----- RESID 36 (G): ----- ----- ----- 0.204 ----- ----- RESID 37 (L): ----- ----- ----- 1.571 -1.778 ----- RESID 38 (Q): ----- ----- ----- 0.834 0.658 ----- RESID 39 (K): ----- ----- ----- 0.805 -2.842 ----- RESID 40 (P): ----- ----- ----- -0.905 0.398 ----- RESID 41 (S): ----- ----- ----- 1.129 0.759 ----- RESID 42 (W): ----- ----- ----- -2.598 -1.240 ----- RESID 43 (H): ----- ----- ----- -0.445 0.060 ----- RESID 44 (P): ----- ----- ----- -1.014 0.197 ----- RESID 45 (P): ----- ----- ----- -0.832 0.818 ----- RESID 46 (R): ----- ----- ----- 1.543 1.288 ----- RESID 47 (W): ----- ----- ----- -0.087 0.599 ----- RESID 48 (T): ----- ----- ----- -0.560 1.436 ----- RESID 49 (L): ----- ----- ----- 3.488 -0.092 ----- RESID 50 (A): ----- ----- ----- 0.678 -0.343 ----- RESID 51 (P): ----- ----- ----- -5.258 1.065 ----- RESID 52 (I): ----- ----- ----- 2.558 1.713 ----- RESID 53 (W): ----- ----- ----- 3.938 1.125 ----- RESID 54 (G): ----- ----- ----- 0.954 ----- ----- RESID 55 (T): ----- ----- ----- 1.261 -0.744 ----- RESID 56 (L): ----- ----- ----- 1.032 0.664 ----- RESID 57 (Y): ----- ----- ----- 0.765 0.756 ----- RESID 58 (S): ----- ----- ----- 1.428 0.560 ----- RESID 59 (A): ----- ----- ----- 1.627 0.539 ----- RESID 60 (M): ----- ----- ----- -0.169 -0.374 ----- RESID 61 (G): ----- ----- ----- 0.947 ----- ----- RESID 62 (Y): ----- ----- ----- 4.317 1.288 ----- RESID 63 (G): ----- ----- ----- 1.682 ----- ----- RESID 64 (S): ----- ----- ----- 1.149 0.046 ----- RESID 65 (Y): ----- ----- ----- -0.137 -1.085 ----- RESID 66 (I): ----- ----- ----- 0.460 -0.752 ----- RESID 67 (V): ----- ----- ----- 1.419 1.656 ----- RESID 68 (W): ----- ----- ----- 4.367 0.635 ----- RESID 69 (K): ----- ----- ----- 0.616 0.933 ----- RESID 70 (E): ----- ----- ----- 0.519 0.134 ----- RESID 71 (L): ----- ----- ----- -0.015 0.501 ----- RESID 72 (G): ----- ----- ----- 0.993 ----- ----- RESID 73 (G): ----- ----- ----- -1.928 ----- ----- RESID 74 (F): ----- ----- ----- -1.839 -2.040 ----- RESID 75 (T): ----- ----- ----- 0.633 2.117 ----- RESID 76 (E): ----- ----- ----- 1.270 0.153 ----- RESID 77 (D): ----- ----- ----- 1.083 0.672 ----- RESID 78 (A): ----- ----- ----- -0.919 1.300 ----- RESID 79 (M): ----- ----- ----- 1.575 0.802 ----- RESID 80 (V): ----- ----- ----- 0.274 0.398 ----- RESID 81 (P): ----- ----- ----- 0.923 0.283 ----- RESID 82 (L): ----- ----- ----- -1.646 -0.154 ----- RESID 83 (G): ----- ----- ----- 1.047 ----- ----- RESID 84 (L): ----- ----- ----- 1.323 0.009 ----- RESID 85 (Y): ----- ----- ----- 0.581 1.659 ----- RESID 86 (T): ----- ----- ----- 1.264 -0.330 ----- RESID 87 (G): ----- ----- ----- 1.053 ----- ----- RESID 88 (Q): ----- ----- ----- 0.211 0.725 ----- RESID 89 (L): ----- ----- ----- 0.219 0.697 ----- RESID 90 (A): ----- ----- ----- 0.481 -0.272 ----- RESID 91 (L): ----- ----- ----- 0.350 0.495 ----- RESID 92 (N): ----- ----- ----- 3.784 -0.124 ----- RESID 93 (W): ----- ----- ----- 0.422 0.098 ----- RESID 94 (A): ----- ----- ----- 0.689 1.512 ----- RESID 95 (W): ----- ----- ----- 9.401 0.852 ----- RESID 97 (P): ----- ----- ----- 2.337 0.925 ----- RESID 98 (I): ----- ----- ----- 5.526 2.758 ----- RESID 99 (F): ----- ----- ----- 0.456 1.217 ----- RESID 100 (F): ----- ----- ----- 0.911 0.958 ----- RESID 101 (G): ----- ----- ----- 1.321 ----- ----- RESID 102 (A): ----- ----- ----- -0.845 0.846 ----- RESID 103 (R): ----- ----- ----- -0.916 0.649 ----- RESID 104 (Q): ----- ----- ----- 0.281 -1.454 ----- RESID 105 (M): ----- ----- ----- 4.106 4.855 ----- RESID 106 (G): ----- ----- ----- 0.557 ----- ----- RESID 107 (W): ----- ----- ----- 2.694 2.920 ----- RESID 108 (A): ----- ----- ----- 1.715 1.366 ----- RESID 109 (L): ----- ----- ----- 0.817 0.884 ----- RESID 110 (A): ----- ----- ----- 0.419 1.312 ----- RESID 111 (D): ----- ----- ----- 2.218 -1.258 ----- RESID 112 (L): ----- ----- ----- 0.556 -0.160 ----- RESID 113 (L): ----- ----- ----- 0.523 0.325 ----- RESID 114 (L): ----- ----- ----- 0.479 1.260 ----- RESID 115 (V): ----- ----- ----- 1.055 1.497 ----- RESID 116 (S): ----- ----- ----- 2.668 -0.213 ----- RESID 117 (G): ----- ----- ----- 0.986 ----- ----- RESID 118 (V): ----- ----- ----- 2.026 -0.363 ----- RESID 119 (A): ----- ----- ----- 0.999 0.051 ----- RESID 120 (T): ----- ----- ----- 2.686 -1.156 ----- RESID 121 (A): ----- ----- ----- 0.987 -0.162 ----- RESID 122 (T): ----- ----- ----- 3.062 0.991 ----- RESID 123 (T): ----- ----- ----- 3.211 0.156 ----- RESID 124 (L): ----- ----- ----- 2.631 0.502 ----- RESID 125 (A): ----- ----- ----- 1.188 -0.346 ----- RESID 126 (W): ----- ----- ----- 2.297 0.252 ----- RESID 127 (H): ----- ----- ----- 3.545 1.186 ----- RESID 128 (R): ----- ----- ----- 0.211 0.938 ----- RESID 129 (V): ----- ----- ----- -0.375 1.313 ----- RESID 130 (S): ----- ----- ----- 0.844 -1.051 ----- RESID 131 (P): ----- ----- ----- -1.473 1.948 ----- RESID 132 (P): ----- ----- ----- 1.153 1.615 ----- RESID 133 (A): ----- ----- ----- 0.630 1.115 ----- RESID 134 (A): ----- ----- ----- 1.823 0.667 ----- RESID 135 (R): ----- ----- ----- 0.428 0.225 ----- RESID 136 (L): ----- ----- ----- 0.714 -1.125 ----- RESID 137 (L): ----- ----- ----- -1.510 -0.426 ----- RESID 138 (Y): ----- ----- ----- -1.665 7.262 ----- RESID 139 (P): ----- ----- ----- 2.153 0.947 ----- RESID 140 (Y): ----- ----- ----- 1.054 0.458 ----- RESID 141 (L): ----- ----- ----- 1.578 1.025 ----- RESID 142 (A): ----- ----- ----- 0.726 0.222 ----- RESID 143 (W): ----- ----- ----- 0.684 0.801 ----- RESID 144 (L): ----- ----- ----- 0.604 0.613 ----- RESID 145 (A): ----- ----- ----- 1.500 -0.217 ----- RESID 146 (F): ----- ----- ----- -0.036 0.327 ----- RESID 147 (A): ----- ----- ----- 0.167 0.087 ----- RESID 148 (T): ----- ----- ----- 1.785 -0.613 ----- RESID 149 (V): ----- ----- ----- 2.227 0.680 ----- RESID 150 (L): ----- ----- ----- 0.379 0.398 ----- RESID 151 (N): ----- ----- ----- -0.078 2.842 ----- RESID 152 (Y): ----- ----- ----- 1.059 -0.408 ----- RESID 153 (Y): ----- ----- ----- 1.604 0.554 ----- RESID 154 (V): ----- ----- ----- 0.959 1.549 ----- RESID 155 (W): ----- ----- ----- -0.373 0.008 ----- RESID 156 (R): ----- ----- ----- 0.958 1.224 ----- RESID 157 (D): ----- ----- ----- 0.025 1.005 ----- RESID 158 (N): ----- ----- ----- -0.431 2.523 ----- RESID 159 (S): ----- ----- ----- 1.002 0.236 ----- RESID 160 (G): ----- ----- ----- 0.803 ----- ----- RESID 161 (R): ----- ----- ----- 1.329 0.041 ----- RESID 162 (R): ----- ----- ----- 0.472 0.159 ----- RESID 163 (G): ----- ----- ----- 0.320 ----- ----- RESID 164 (G): ----- ----- ----- 0.966 ----- ----- RESID 165 (S): ----- ----- ----- 1.626 0.433 ----- RESID 166 (R): ----- ----- ----- 0.466 1.857 ----- RESID 167 (L): ----- ----- ----- 1.296 -0.859 ----- RESID 168 (A): ----- ----- ----- -1.324 1.804 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.911 ppm Count: 166 Average Difference: -0.875 +/- 1.704 ppm DATA CS_STAT_INFO CB RMS: 1.302 ppm Count: 146 Average Difference: -0.550 +/- 1.184 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 55.800 55.800 63.749 -7.949 RESID 2 (P): CB 33.900 33.900 31.136 2.764 RESID 3 (E): CA 56.800 56.800 57.167 -0.367 RESID 3 (E): CB 28.900 28.900 29.814 -0.914 RESID 4 (S): CA 63.600 63.600 58.554 5.046 RESID 4 (S): CB 62.300 62.300 63.421 -1.121 RESID 5 (W): CA 59.000 59.000 57.389 1.611 RESID 5 (W): CB 30.100 30.100 29.321 0.779 RESID 6 (V): CA 69.400 69.400 67.213 2.187 RESID 6 (V): CB 29.400 29.400 30.790 -1.390 RESID 7 (P): CA 66.500 66.500 65.442 1.058 RESID 7 (P): CB 31.100 31.100 30.447 0.653 RESID 8 (A): CA 55.600 55.600 54.955 0.645 RESID 8 (A): CB 18.400 18.400 18.307 0.093 RESID 9 (V): CA 66.800 66.800 66.166 0.634 RESID 9 (V): CB 32.400 32.400 31.883 0.517 RESID 10 (G): CA 48.300 48.300 47.454 0.846 RESID 11 (L): CA 58.600 58.600 57.680 0.920 RESID 11 (L): CB 40.400 40.400 41.795 -1.395 RESID 12 (T): CA 68.500 68.500 64.513 3.987 RESID 12 (T): CB 68.600 68.600 69.246 -0.646 RESID 13 (L): CA 56.800 56.800 57.478 -0.678 RESID 13 (L): CB 44.000 44.000 41.999 2.001 RESID 14 (V): CA 69.100 69.100 68.549 0.551 RESID 14 (V): CB 31.100 31.100 29.064 2.036 RESID 15 (P): CA 67.500 67.500 65.760 1.740 RESID 15 (P): CB 32.300 32.300 30.207 2.093 RESID 16 (S): CA 62.900 62.900 61.650 1.250 RESID 16 (S): CB 63.500 63.500 62.815 0.685 RESID 17 (L): CA 58.800 58.800 57.625 1.175 RESID 17 (L): CB 41.400 41.400 41.682 -0.282 RESID 18 (G): CA 45.200 45.200 46.506 -1.306 RESID 19 (G): CA 47.500 47.500 46.706 0.794 RESID 20 (F): CA 62.200 62.200 60.681 1.519 RESID 20 (F): CB 39.000 39.000 39.228 -0.228 RESID 21 (M): CA 59.200 59.200 57.095 2.105 RESID 21 (M): CB 32.900 32.900 32.127 0.773 RESID 22 (G): CA 48.200 48.200 45.670 2.530 RESID 23 (A): CA 55.100 55.100 54.461 0.639 RESID 23 (A): CB 18.700 18.700 18.402 0.298 RESID 24 (Y): CA 62.200 62.200 61.269 0.931 RESID 24 (Y): CB 39.000 39.000 37.961 1.040 RESID 25 (F): CA 60.600 60.600 61.620 -1.020 RESID 25 (F): CB 40.100 40.100 39.148 0.952 RESID 26 (V): CA 63.700 63.700 64.791 -1.091 RESID 26 (V): CB 32.300 32.300 31.147 1.153 RESID 27 (R): CA 57.300 57.300 59.370 -2.071 RESID 27 (R): CB 31.200 31.200 30.055 1.145 RESID 28 (G): CA 46.900 46.900 45.226 1.674 RESID 29 (E): CA 59.500 59.500 58.501 0.999 RESID 29 (E): CB 30.200 30.200 28.552 1.648 RESID 30 (G): CA 48.700 48.700 47.042 1.658 RESID 31 (L): CA 58.400 58.400 57.632 0.769 RESID 31 (L): CB 42.200 42.200 41.541 0.659 RESID 32 (R): CA 60.200 60.200 59.064 1.136 RESID 32 (R): CB 30.600 30.600 30.236 0.364 RESID 33 (W): CA 61.000 61.000 61.624 -0.624 RESID 33 (W): CB 27.900 27.900 29.014 -1.113 RESID 34 (Y): CA 61.000 61.000 60.565 0.435 RESID 34 (Y): CB 40.300 40.300 38.095 2.205 RESID 35 (A): CA 55.300 55.300 53.617 1.683 RESID 35 (A): CB 18.600 18.600 18.448 0.152 RESID 36 (G): CA 45.500 45.500 45.322 0.178 RESID 37 (L): CA 54.500 54.500 52.410 2.091 RESID 37 (L): CB 41.700 41.700 42.638 -0.938 RESID 38 (Q): CA 57.100 57.100 56.516 0.584 RESID 38 (Q): CB 28.700 28.700 28.514 0.187 RESID 39 (K): CA 53.700 53.700 52.691 1.009 RESID 39 (K): CB 32.800 32.800 35.508 -2.708 RESID 40 (P): CA 62.300 62.300 62.035 0.265 RESID 40 (P): CB 31.600 31.600 30.765 0.835 RESID 41 (S): CA 61.200 61.200 60.047 1.153 RESID 41 (S): CB 63.700 63.700 61.511 2.189 RESID 42 (W): CA 53.600 53.600 56.067 -2.467 RESID 42 (W): CB 27.800 27.800 28.398 -0.598 RESID 43 (H): CA 56.200 56.200 56.522 -0.322 RESID 43 (H): CB 29.600 29.600 30.169 -0.569 RESID 44 (P): CA 61.900 61.900 62.581 -0.681 RESID 44 (P): CB 31.300 31.300 30.886 0.414 RESID 45 (P): CA 62.700 62.700 63.425 -0.725 RESID 45 (P): CB 33.300 33.300 32.286 1.014 RESID 46 (R): CA 60.700 60.700 59.294 1.405 RESID 46 (R): CB 30.500 30.500 29.512 0.988 RESID 47 (W): CA 58.900 58.900 59.429 -0.529 RESID 47 (W): CB 28.500 28.500 28.327 0.173 RESID 48 (T): CA 63.800 63.800 64.094 -0.294 RESID 48 (T): CB 70.000 70.000 68.908 1.092 RESID 49 (L): CA 59.200 59.200 56.725 2.475 RESID 49 (L): CB 42.100 42.100 41.553 0.547 RESID 50 (A): CA 57.100 57.100 55.729 1.371 RESID 50 (A): CB 16.000 16.000 15.797 0.203 RESID 51 (P): CA 59.300 59.300 64.341 -5.041 RESID 51 (P): CB 31.100 31.100 29.992 1.108 RESID 52 (I): CA 66.900 66.900 64.202 2.698 RESID 52 (I): CB 37.800 37.800 36.392 1.408 RESID 53 (W): CA 62.200 62.200 60.042 2.158 RESID 53 (W): CB 30.500 30.500 28.218 2.282 RESID 54 (G): CA 48.200 48.200 47.011 1.189 RESID 55 (T): CA 68.700 68.700 67.725 0.975 RESID 55 (T): CB 67.800 67.800 68.763 -0.963 RESID 56 (L): CA 58.700 58.700 57.705 0.995 RESID 56 (L): CB 42.000 42.000 41.337 0.663 RESID 57 (Y): CA 60.100 60.100 61.788 -1.688 RESID 57 (Y): CB 38.600 38.600 38.351 0.249 RESID 58 (S): CA 62.800 62.800 61.252 1.548 RESID 58 (S): CB 63.200 63.200 62.372 0.828 RESID 59 (A): CA 56.200 56.200 54.931 1.269 RESID 59 (A): CB 18.500 18.500 18.090 0.409 RESID 60 (M): CA 59.400 59.400 59.573 -0.173 RESID 60 (M): CB 32.300 32.300 32.409 -0.109 RESID 61 (G): CA 48.400 48.400 47.417 0.983 RESID 62 (Y): CA 62.500 62.500 59.404 3.096 RESID 62 (Y): CB 38.500 38.500 37.771 0.729 RESID 63 (G): CA 48.900 48.900 47.149 1.751 RESID 64 (S): CA 62.400 62.400 61.329 1.071 RESID 64 (S): CB 62.400 62.400 63.215 -0.815 RESID 65 (Y): CA 60.700 60.700 60.587 0.113 RESID 65 (Y): CB 37.000 37.000 37.747 -0.747 RESID 66 (I): CA 65.600 65.600 64.448 1.152 RESID 66 (I): CB 37.000 37.000 37.571 -0.570 RESID 67 (V): CA 67.900 67.900 66.808 1.092 RESID 67 (V): CB 31.500 31.500 31.252 0.248 RESID 68 (W): CA 62.300 62.300 56.949 5.351 RESID 68 (W): CB 29.300 29.300 27.693 1.607 RESID 69 (K): CA 59.400 59.400 58.412 0.988 RESID 69 (K): CB 32.200 32.200 31.276 0.924 RESID 70 (E): CA 58.800 58.800 58.419 0.381 RESID 70 (E): CB 29.600 29.600 29.626 -0.026 RESID 71 (L): CA 55.300 55.300 55.030 0.270 RESID 71 (L): CB 42.200 42.200 42.277 -0.077 RESID 72 (G): CA 45.600 45.600 44.642 0.958 RESID 73 (G): CA 42.900 42.900 44.928 -2.027 RESID 74 (F): CA 57.400 57.400 58.668 -1.268 RESID 74 (F): CB 37.600 37.600 39.502 -1.902 RESID 75 (T): CA 60.300 60.300 59.494 0.806 RESID 75 (T): CB 72.200 72.200 70.132 2.068 RESID 76 (E): CA 60.800 60.800 59.213 1.587 RESID 76 (E): CB 29.600 29.600 29.394 0.206 RESID 77 (D): CA 56.800 56.800 55.725 1.075 RESID 77 (D): CB 41.400 41.400 40.645 0.755 RESID 78 (A): CA 52.800 52.800 54.218 -1.417 RESID 78 (A): CB 20.600 20.600 19.684 0.916 RESID 79 (M): CA 60.700 60.700 59.226 1.474 RESID 79 (M): CB 33.300 33.300 32.540 0.760 RESID 80 (V): CA 68.800 68.800 67.977 0.823 RESID 80 (V): CB 29.400 29.400 29.087 0.313 RESID 81 (P): CA 67.400 67.400 66.046 1.354 RESID 81 (P): CB 32.200 32.200 31.739 0.461 RESID 82 (L): CA 56.800 56.800 58.469 -1.669 RESID 82 (L): CB 41.500 41.500 41.696 -0.196 RESID 83 (G): CA 48.200 48.200 47.105 1.095 RESID 84 (L): CA 59.000 59.000 57.335 1.665 RESID 84 (L): CB 42.100 42.100 41.971 0.129 RESID 85 (Y): CA 61.600 61.600 61.340 0.260 RESID 85 (Y): CB 39.600 39.600 38.383 1.217 RESID 86 (T): CA 68.000 68.000 66.743 1.257 RESID 86 (T): CB 67.800 67.800 68.579 -0.779 RESID 87 (G): CA 47.900 47.900 46.693 1.207 RESID 88 (Q): CA 58.700 58.700 58.759 -0.059 RESID 88 (Q): CB 29.100 29.100 28.426 0.674 RESID 89 (L): CA 57.800 57.800 57.981 -0.181 RESID 89 (L): CB 41.900 41.900 41.192 0.708 RESID 90 (A): CA 55.600 55.600 54.992 0.608 RESID 90 (A): CB 17.900 17.900 18.042 -0.142 RESID 91 (L): CA 58.000 58.000 57.712 0.288 RESID 91 (L): CB 42.200 42.200 41.828 0.372 RESID 92 (N): CA 59.000 59.000 55.000 4.000 RESID 92 (N): CB 39.300 39.300 38.997 0.303 RESID 93 (W): CA 57.400 57.400 58.695 -1.295 RESID 93 (W): CB 29.700 29.700 29.642 0.058 RESID 94 (A): CA 53.600 53.600 52.382 1.218 RESID 94 (A): CB 18.800 18.800 16.981 1.819 RESID 95 (W): CA 65.900 65.900 56.765 9.135 RESID 95 (W): CB 28.700 28.700 27.825 0.875 RESID 97 (P): CA 67.500 67.500 65.234 2.265 RESID 97 (P): CB 32.100 32.100 31.092 1.008 RESID 98 (I): CA 66.600 66.600 61.139 5.461 RESID 98 (I): CB 39.500 39.500 36.587 2.913 RESID 99 (F): CA 62.300 62.300 61.600 0.700 RESID 99 (F): CB 39.700 39.700 38.806 0.895 RESID 100 (F): CA 61.200 61.200 58.976 2.224 RESID 100 (F): CB 39.400 39.400 37.598 1.802 RESID 101 (G): CA 47.600 47.600 46.164 1.436 RESID 102 (A): CA 52.000 52.000 53.317 -1.317 RESID 102 (A): CB 18.600 18.600 17.491 1.109 RESID 103 (R): CA 55.600 55.600 56.028 -0.428 RESID 103 (R): CB 31.000 31.000 30.444 0.556 RESID 104 (Q): CA 53.300 53.300 53.856 -0.556 RESID 104 (Q): CB 29.200 29.200 30.848 -1.647 RESID 105 (M): CA 60.600 60.600 57.382 3.218 RESID 105 (M): CB 36.100 36.100 31.777 4.323 RESID 106 (G): CA 46.500 46.500 45.886 0.614 RESID 107 (W): CA 59.800 59.800 56.647 3.153 RESID 107 (W): CB 30.200 30.200 27.113 3.087 RESID 108 (A): CA 55.700 55.700 54.202 1.498 RESID 108 (A): CB 19.300 19.300 17.984 1.316 RESID 109 (L): CA 58.700 58.700 57.534 1.166 RESID 109 (L): CB 41.900 41.900 41.306 0.594 RESID 110 (A): CA 56.000 56.000 55.246 0.754 RESID 110 (A): CB 18.700 18.700 17.101 1.599 RESID 111 (D): CA 58.400 58.400 56.319 2.081 RESID 111 (D): CB 38.400 38.400 39.869 -1.469 RESID 112 (L): CA 58.600 58.600 57.623 0.976 RESID 112 (L): CB 41.700 41.700 41.624 0.076 RESID 113 (L): CA 58.900 58.900 58.101 0.799 RESID 113 (L): CB 42.100 42.100 41.821 0.279 RESID 114 (L): CA 58.800 58.800 58.117 0.683 RESID 114 (L): CB 42.100 42.100 40.538 1.562 RESID 115 (V): CA 68.000 68.000 67.181 0.819 RESID 115 (V): CB 32.200 32.200 31.392 0.808 RESID 116 (S): CA 63.900 63.900 61.032 2.868 RESID 116 (S): CB 63.000 63.000 62.544 0.457 RESID 117 (G): CA 48.000 48.000 46.964 1.036 RESID 118 (V): CA 67.200 67.200 65.108 2.092 RESID 118 (V): CB 31.700 31.700 32.018 -0.318 RESID 119 (A): CA 56.600 56.600 55.632 0.968 RESID 119 (A): CB 18.500 18.500 18.378 0.121 RESID 120 (T): CA 69.400 69.400 66.973 2.427 RESID 120 (T): CB 67.600 67.600 68.352 -0.752 RESID 121 (A): CA 56.200 56.200 55.133 1.067 RESID 121 (A): CB 18.200 18.200 18.082 0.117 RESID 122 (T): CA 68.200 68.200 65.416 2.784 RESID 122 (T): CB 68.400 68.400 68.298 0.102 RESID 123 (T): CA 68.700 68.700 65.420 3.280 RESID 123 (T): CB 68.800 68.800 68.754 0.046 RESID 124 (L): CA 59.000 59.000 55.954 3.046 RESID 124 (L): CB 42.100 42.100 41.573 0.527 RESID 125 (A): CA 55.500 55.500 53.796 1.704 RESID 125 (A): CB 18.800 18.800 18.969 -0.169 RESID 126 (W): CA 60.600 60.600 57.782 2.818 RESID 126 (W): CB 29.200 29.200 28.790 0.410 RESID 127 (H): CA 61.900 61.900 58.450 3.450 RESID 127 (H): CB 30.700 30.700 29.304 1.396 RESID 128 (R): CA 58.500 58.500 58.496 0.004 RESID 128 (R): CB 30.800 30.800 30.189 0.611 RESID 129 (V): CA 63.900 63.900 63.565 0.335 RESID 129 (V): CB 34.200 34.200 32.926 1.274 RESID 130 (S): CA 55.500 55.500 55.309 0.191 RESID 130 (S): CB 63.400 63.400 64.717 -1.317 RESID 131 (P): CA 63.800 63.800 64.527 -0.727 RESID 131 (P): CB 32.300 32.300 30.662 1.638 RESID 132 (P): CA 67.400 67.400 64.913 2.487 RESID 132 (P): CB 32.400 32.400 31.270 1.129 RESID 133 (A): CA 55.400 55.400 55.273 0.127 RESID 133 (A): CB 19.200 19.200 18.082 1.118 RESID 134 (A): CA 55.800 55.800 54.128 1.672 RESID 134 (A): CB 18.600 18.600 17.997 0.603 RESID 135 (R): CA 58.600 58.600 58.075 0.525 RESID 135 (R): CB 30.500 30.500 30.329 0.171 RESID 136 (L): CA 57.600 57.600 56.936 0.664 RESID 136 (L): CB 41.200 41.200 42.326 -1.126 RESID 137 (L): CA 55.000 55.000 56.584 -1.583 RESID 137 (L): CB 42.200 42.200 42.907 -0.708 RESID 138 (Y): CA 60.500 60.500 62.517 -2.017 RESID 138 (Y): CB 42.700 42.700 35.433 7.267 RESID 139 (P): CA 65.900 65.900 63.981 1.919 RESID 139 (P): CB 31.000 31.000 30.084 0.916 RESID 140 (Y): CA 58.800 58.800 57.690 1.110 RESID 140 (Y): CB 38.200 38.200 37.747 0.453 RESID 141 (L): CA 58.500 58.500 57.158 1.342 RESID 141 (L): CB 41.600 41.600 40.558 1.042 RESID 142 (A): CA 55.600 55.600 55.217 0.383 RESID 142 (A): CB 18.400 18.400 18.059 0.341 RESID 143 (W): CA 60.300 60.300 59.598 0.702 RESID 143 (W): CB 30.300 30.300 29.450 0.850 RESID 144 (L): CA 58.100 58.100 57.489 0.611 RESID 144 (L): CB 41.500 41.500 40.761 0.739 RESID 145 (A): CA 56.200 56.200 54.482 1.718 RESID 145 (A): CB 17.700 17.700 18.122 -0.422 RESID 146 (F): CA 61.100 61.100 60.962 0.138 RESID 146 (F): CB 39.400 39.400 39.091 0.309 RESID 147 (A): CA 55.100 55.100 55.097 0.003 RESID 147 (A): CB 17.800 17.800 17.672 0.128 RESID 148 (T): CA 68.400 68.400 66.946 1.454 RESID 148 (T): CB 68.100 68.100 68.475 -0.375 RESID 149 (V): CA 68.000 68.000 65.862 2.138 RESID 149 (V): CB 31.700 31.700 31.067 0.633 RESID 150 (L): CA 59.400 59.400 59.056 0.345 RESID 150 (L): CB 42.100 42.100 41.702 0.398 RESID 151 (N): CA 56.500 56.500 56.370 0.130 RESID 151 (N): CB 40.700 40.700 38.071 2.630 RESID 152 (Y): CA 63.500 63.500 62.616 0.884 RESID 152 (Y): CB 37.900 37.900 38.380 -0.480 RESID 153 (Y): CA 64.000 64.000 62.435 1.565 RESID 153 (Y): CB 39.000 39.000 38.597 0.403 RESID 154 (V): CA 67.300 67.300 67.035 0.265 RESID 154 (V): CB 32.700 32.700 31.835 0.865 RESID 155 (W): CA 61.300 61.300 61.207 0.093 RESID 155 (W): CB 28.300 28.300 28.424 -0.124 RESID 156 (R): CA 59.400 59.400 58.962 0.438 RESID 156 (R): CB 30.500 30.500 29.394 1.106 RESID 157 (D): CA 56.400 56.400 56.896 -0.496 RESID 157 (D): CB 41.500 41.500 40.813 0.687 RESID 158 (N): CA 53.900 53.900 54.794 -0.894 RESID 158 (N): CB 41.700 41.700 39.259 2.441 RESID 159 (S): CA 60.000 60.000 57.734 2.266 RESID 159 (S): CB 64.300 64.300 64.359 -0.058 RESID 160 (G): CA 45.700 45.700 45.292 0.408 RESID 161 (R): CA 56.600 56.600 55.367 1.233 RESID 161 (R): CB 31.100 31.100 30.175 0.924 RESID 162 (R): CA 56.600 56.600 56.041 0.559 RESID 162 (R): CB 31.000 31.000 30.439 0.561 RESID 163 (G): CA 45.800 45.800 44.407 1.393 RESID 164 (G): CA 45.700 45.700 44.823 0.877 RESID 165 (S): CA 58.800 58.800 58.215 0.585 RESID 165 (S): CB 64.400 64.400 63.788 0.612 RESID 166 (R): CA 56.600 56.600 55.416 1.184 RESID 166 (R): CB 31.100 31.100 30.727 0.373 RESID 167 (L): CA 55.700 55.700 54.107 1.593 RESID 167 (L): CB 42.800 42.800 39.625 3.175 RESID 168 (A): CA 52.600 52.600 53.332 -0.732 RESID 168 (A): CB 19.700 19.700 19.390 0.310 N HA C CA CB H RESID 3 (E): ----- ----- ----- -0.367 -0.914 ----- RESID 4 (S): ----- ----- ----- 5.046 -1.121 ----- RESID 5 (W): ----- ----- ----- 1.611 0.779 ----- RESID 6 (V): ----- ----- ----- 2.187 -1.390 ----- RESID 7 (P): ----- ----- ----- 1.058 0.653 ----- RESID 8 (A): ----- ----- ----- 0.645 0.093 ----- RESID 9 (V): ----- ----- ----- 0.634 0.517 ----- RESID 10 (G): ----- ----- ----- 0.846 ----- ----- RESID 11 (L): ----- ----- ----- 0.920 -1.395 ----- RESID 12 (T): ----- ----- ----- 3.987 -0.646 ----- RESID 13 (L): ----- ----- ----- -0.678 2.001 ----- RESID 14 (V): ----- ----- ----- 0.551 2.036 ----- RESID 15 (P): ----- ----- ----- 1.740 2.093 ----- RESID 16 (S): ----- ----- ----- 1.250 0.685 ----- RESID 17 (L): ----- ----- ----- 1.175 -0.282 ----- RESID 18 (G): ----- ----- ----- -1.306 ----- ----- RESID 19 (G): ----- ----- ----- 0.794 ----- ----- RESID 20 (F): ----- ----- ----- 1.519 -0.228 ----- RESID 21 (M): ----- ----- ----- 2.105 0.773 ----- RESID 22 (G): ----- ----- ----- 2.530 ----- ----- RESID 23 (A): ----- ----- ----- 0.639 0.298 ----- RESID 24 (Y): ----- ----- ----- 0.931 1.040 ----- RESID 25 (F): ----- ----- ----- -1.020 0.952 ----- RESID 26 (V): ----- ----- ----- -1.091 1.153 ----- RESID 27 (R): ----- ----- ----- -2.071 1.145 ----- RESID 28 (G): ----- ----- ----- 1.674 ----- ----- RESID 29 (E): ----- ----- ----- 0.999 1.648 ----- RESID 30 (G): ----- ----- ----- 1.658 ----- ----- RESID 31 (L): ----- ----- ----- 0.769 0.659 ----- RESID 32 (R): ----- ----- ----- 1.136 0.364 ----- RESID 33 (W): ----- ----- ----- -0.624 -1.113 ----- RESID 34 (Y): ----- ----- ----- 0.435 2.205 ----- RESID 35 (A): ----- ----- ----- 1.683 0.152 ----- RESID 36 (G): ----- ----- ----- 0.178 ----- ----- RESID 37 (L): ----- ----- ----- 2.091 -0.938 ----- RESID 38 (Q): ----- ----- ----- 0.584 0.187 ----- RESID 39 (K): ----- ----- ----- 1.009 -2.708 ----- RESID 40 (P): ----- ----- ----- 0.265 0.835 ----- RESID 41 (S): ----- ----- ----- 1.153 2.189 ----- RESID 42 (W): ----- ----- ----- -2.467 -0.598 ----- RESID 43 (H): ----- ----- ----- -0.322 -0.569 ----- RESID 44 (P): ----- ----- ----- -0.681 0.414 ----- RESID 45 (P): ----- ----- ----- -0.725 1.014 ----- RESID 46 (R): ----- ----- ----- 1.405 0.988 ----- RESID 47 (W): ----- ----- ----- -0.529 0.173 ----- RESID 48 (T): ----- ----- ----- -0.294 1.092 ----- RESID 49 (L): ----- ----- ----- 2.475 0.547 ----- RESID 50 (A): ----- ----- ----- 1.371 0.203 ----- RESID 51 (P): ----- ----- ----- -5.041 1.108 ----- RESID 52 (I): ----- ----- ----- 2.698 1.408 ----- RESID 53 (W): ----- ----- ----- 2.158 2.282 ----- RESID 54 (G): ----- ----- ----- 1.189 ----- ----- RESID 55 (T): ----- ----- ----- 0.975 -0.963 ----- RESID 56 (L): ----- ----- ----- 0.995 0.663 ----- RESID 57 (Y): ----- ----- ----- -1.688 0.249 ----- RESID 58 (S): ----- ----- ----- 1.548 0.828 ----- RESID 59 (A): ----- ----- ----- 1.269 0.409 ----- RESID 60 (M): ----- ----- ----- -0.173 -0.109 ----- RESID 61 (G): ----- ----- ----- 0.983 ----- ----- RESID 62 (Y): ----- ----- ----- 3.096 0.729 ----- RESID 63 (G): ----- ----- ----- 1.751 ----- ----- RESID 64 (S): ----- ----- ----- 1.071 -0.815 ----- RESID 65 (Y): ----- ----- ----- 0.113 -0.747 ----- RESID 66 (I): ----- ----- ----- 1.152 -0.570 ----- RESID 67 (V): ----- ----- ----- 1.092 0.248 ----- RESID 68 (W): ----- ----- ----- 5.351 1.607 ----- RESID 69 (K): ----- ----- ----- 0.988 0.924 ----- RESID 70 (E): ----- ----- ----- 0.381 -0.026 ----- RESID 71 (L): ----- ----- ----- 0.270 -0.077 ----- RESID 72 (G): ----- ----- ----- 0.958 ----- ----- RESID 73 (G): ----- ----- ----- -2.027 ----- ----- RESID 74 (F): ----- ----- ----- -1.268 -1.902 ----- RESID 75 (T): ----- ----- ----- 0.806 2.068 ----- RESID 76 (E): ----- ----- ----- 1.587 0.206 ----- RESID 77 (D): ----- ----- ----- 1.075 0.755 ----- RESID 78 (A): ----- ----- ----- -1.417 0.916 ----- RESID 79 (M): ----- ----- ----- 1.474 0.760 ----- RESID 80 (V): ----- ----- ----- 0.823 0.313 ----- RESID 81 (P): ----- ----- ----- 1.354 0.461 ----- RESID 82 (L): ----- ----- ----- -1.669 -0.196 ----- RESID 83 (G): ----- ----- ----- 1.095 ----- ----- RESID 84 (L): ----- ----- ----- 1.665 0.129 ----- RESID 85 (Y): ----- ----- ----- 0.260 1.217 ----- RESID 86 (T): ----- ----- ----- 1.257 -0.779 ----- RESID 87 (G): ----- ----- ----- 1.207 ----- ----- RESID 88 (Q): ----- ----- ----- -0.059 0.674 ----- RESID 89 (L): ----- ----- ----- -0.181 0.708 ----- RESID 90 (A): ----- ----- ----- 0.608 -0.142 ----- RESID 91 (L): ----- ----- ----- 0.288 0.372 ----- RESID 92 (N): ----- ----- ----- 4.000 0.303 ----- RESID 93 (W): ----- ----- ----- -1.295 0.058 ----- RESID 94 (A): ----- ----- ----- 1.218 1.819 ----- RESID 95 (W): ----- ----- ----- 9.135 0.875 ----- RESID 97 (P): ----- ----- ----- 2.265 1.008 ----- RESID 98 (I): ----- ----- ----- 5.461 2.913 ----- RESID 99 (F): ----- ----- ----- 0.700 0.895 ----- RESID 100 (F): ----- ----- ----- 2.224 1.802 ----- RESID 101 (G): ----- ----- ----- 1.436 ----- ----- RESID 102 (A): ----- ----- ----- -1.317 1.109 ----- RESID 103 (R): ----- ----- ----- -0.428 0.556 ----- RESID 104 (Q): ----- ----- ----- -0.556 -1.647 ----- RESID 105 (M): ----- ----- ----- 3.218 4.323 ----- RESID 106 (G): ----- ----- ----- 0.614 ----- ----- RESID 107 (W): ----- ----- ----- 3.153 3.087 ----- RESID 108 (A): ----- ----- ----- 1.498 1.316 ----- RESID 109 (L): ----- ----- ----- 1.166 0.594 ----- RESID 110 (A): ----- ----- ----- 0.754 1.599 ----- RESID 111 (D): ----- ----- ----- 2.081 -1.469 ----- RESID 112 (L): ----- ----- ----- 0.976 0.076 ----- RESID 113 (L): ----- ----- ----- 0.799 0.279 ----- RESID 114 (L): ----- ----- ----- 0.683 1.562 ----- RESID 115 (V): ----- ----- ----- 0.819 0.808 ----- RESID 116 (S): ----- ----- ----- 2.868 0.457 ----- RESID 117 (G): ----- ----- ----- 1.036 ----- ----- RESID 118 (V): ----- ----- ----- 2.092 -0.318 ----- RESID 119 (A): ----- ----- ----- 0.968 0.121 ----- RESID 120 (T): ----- ----- ----- 2.427 -0.752 ----- RESID 121 (A): ----- ----- ----- 1.067 0.117 ----- RESID 122 (T): ----- ----- ----- 2.784 0.102 ----- RESID 123 (T): ----- ----- ----- 3.280 0.046 ----- RESID 124 (L): ----- ----- ----- 3.046 0.527 ----- RESID 125 (A): ----- ----- ----- 1.704 -0.169 ----- RESID 126 (W): ----- ----- ----- 2.818 0.410 ----- RESID 127 (H): ----- ----- ----- 3.450 1.396 ----- RESID 128 (R): ----- ----- ----- 0.004 0.611 ----- RESID 129 (V): ----- ----- ----- 0.335 1.274 ----- RESID 130 (S): ----- ----- ----- 0.191 -1.317 ----- RESID 131 (P): ----- ----- ----- -0.727 1.638 ----- RESID 132 (P): ----- ----- ----- 2.487 1.129 ----- RESID 133 (A): ----- ----- ----- 0.127 1.118 ----- RESID 134 (A): ----- ----- ----- 1.672 0.603 ----- RESID 135 (R): ----- ----- ----- 0.525 0.171 ----- RESID 136 (L): ----- ----- ----- 0.664 -1.126 ----- RESID 137 (L): ----- ----- ----- -1.583 -0.708 ----- RESID 138 (Y): ----- ----- ----- -2.017 7.267 ----- RESID 139 (P): ----- ----- ----- 1.919 0.916 ----- RESID 140 (Y): ----- ----- ----- 1.110 0.453 ----- RESID 141 (L): ----- ----- ----- 1.342 1.042 ----- RESID 142 (A): ----- ----- ----- 0.383 0.341 ----- RESID 143 (W): ----- ----- ----- 0.702 0.850 ----- RESID 144 (L): ----- ----- ----- 0.611 0.739 ----- RESID 145 (A): ----- ----- ----- 1.718 -0.422 ----- RESID 146 (F): ----- ----- ----- 0.138 0.309 ----- RESID 147 (A): ----- ----- ----- 0.003 0.128 ----- RESID 148 (T): ----- ----- ----- 1.454 -0.375 ----- RESID 149 (V): ----- ----- ----- 2.138 0.633 ----- RESID 150 (L): ----- ----- ----- 0.345 0.398 ----- RESID 151 (N): ----- ----- ----- 0.130 2.630 ----- RESID 152 (Y): ----- ----- ----- 0.884 -0.480 ----- RESID 153 (Y): ----- ----- ----- 1.565 0.403 ----- RESID 154 (V): ----- ----- ----- 0.265 0.865 ----- RESID 155 (W): ----- ----- ----- 0.093 -0.124 ----- RESID 156 (R): ----- ----- ----- 0.438 1.106 ----- RESID 157 (D): ----- ----- ----- -0.496 0.687 ----- RESID 158 (N): ----- ----- ----- -0.894 2.441 ----- RESID 159 (S): ----- ----- ----- 2.266 -0.058 ----- RESID 160 (G): ----- ----- ----- 0.408 ----- ----- RESID 161 (R): ----- ----- ----- 1.233 0.924 ----- RESID 162 (R): ----- ----- ----- 0.559 0.561 ----- RESID 163 (G): ----- ----- ----- 1.393 ----- ----- RESID 164 (G): ----- ----- ----- 0.877 ----- ----- RESID 165 (S): ----- ----- ----- 0.585 0.612 ----- RESID 166 (R): ----- ----- ----- 1.184 0.373 ----- RESID 167 (L): ----- ----- ----- 1.593 3.175 ----- RESID 168 (A): ----- ----- ----- -0.732 0.310 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.917 ppm Count: 166 Average Difference: -0.891 +/- 1.702 ppm DATA CS_STAT_INFO CB RMS: 1.310 ppm Count: 146 Average Difference: -0.571 +/- 1.183 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 55.800 55.800 62.872 -7.072 RESID 2 (P): CB 33.900 33.900 33.451 0.449 RESID 3 (E): CA 56.800 56.800 56.260 0.540 RESID 3 (E): CB 28.900 28.900 30.568 -1.668 RESID 4 (S): CA 63.600 63.600 58.129 5.471 RESID 4 (S): CB 62.300 62.300 63.415 -1.115 RESID 5 (W): CA 59.000 59.000 56.979 2.021 RESID 5 (W): CB 30.100 30.100 29.872 0.228 RESID 6 (V): CA 69.400 69.400 66.657 2.743 RESID 6 (V): CB 29.400 29.400 29.611 -0.211 RESID 7 (P): CA 66.500 66.500 65.881 0.619 RESID 7 (P): CB 31.100 31.100 30.569 0.531 RESID 8 (A): CA 55.600 55.600 55.167 0.433 RESID 8 (A): CB 18.400 18.400 18.390 0.011 RESID 9 (V): CA 66.800 66.800 66.946 -0.146 RESID 9 (V): CB 32.400 32.400 31.204 1.196 RESID 10 (G): CA 48.300 48.300 47.330 0.970 RESID 11 (L): CA 58.600 58.600 57.930 0.670 RESID 11 (L): CB 40.400 40.400 41.617 -1.216 RESID 12 (T): CA 68.500 68.500 65.171 3.329 RESID 12 (T): CB 68.600 68.600 69.144 -0.544 RESID 13 (L): CA 56.800 56.800 56.800 -0.000 RESID 13 (L): CB 44.000 44.000 41.639 2.361 RESID 14 (V): CA 69.100 69.100 67.920 1.180 RESID 14 (V): CB 31.100 31.100 28.941 2.159 RESID 15 (P): CA 67.500 67.500 65.761 1.739 RESID 15 (P): CB 32.300 32.300 30.452 1.848 RESID 16 (S): CA 62.900 62.900 61.047 1.853 RESID 16 (S): CB 63.500 63.500 63.035 0.465 RESID 17 (L): CA 58.800 58.800 57.899 0.901 RESID 17 (L): CB 41.400 41.400 41.978 -0.578 RESID 18 (G): CA 45.200 45.200 46.917 -1.717 RESID 19 (G): CA 47.500 47.500 46.282 1.218 RESID 20 (F): CA 62.200 62.200 60.709 1.491 RESID 20 (F): CB 39.000 39.000 39.550 -0.550 RESID 21 (M): CA 59.200 59.200 58.097 1.103 RESID 21 (M): CB 32.900 32.900 32.544 0.356 RESID 22 (G): CA 48.200 48.200 45.672 2.529 RESID 23 (A): CA 55.100 55.100 54.194 0.906 RESID 23 (A): CB 18.700 18.700 18.395 0.305 RESID 24 (Y): CA 62.200 62.200 61.536 0.664 RESID 24 (Y): CB 39.000 39.000 38.024 0.976 RESID 25 (F): CA 60.600 60.600 61.259 -0.659 RESID 25 (F): CB 40.100 40.100 39.233 0.867 RESID 26 (V): CA 63.700 63.700 64.953 -1.253 RESID 26 (V): CB 32.300 32.300 31.133 1.167 RESID 27 (R): CA 57.300 57.300 59.546 -2.246 RESID 27 (R): CB 31.200 31.200 29.861 1.339 RESID 28 (G): CA 46.900 46.900 45.203 1.697 RESID 29 (E): CA 59.500 59.500 58.927 0.573 RESID 29 (E): CB 30.200 30.200 28.623 1.577 RESID 30 (G): CA 48.700 48.700 46.905 1.795 RESID 31 (L): CA 58.400 58.400 57.422 0.978 RESID 31 (L): CB 42.200 42.200 41.579 0.621 RESID 32 (R): CA 60.200 60.200 59.050 1.150 RESID 32 (R): CB 30.600 30.600 30.572 0.028 RESID 33 (W): CA 61.000 61.000 59.910 1.090 RESID 33 (W): CB 27.900 27.900 29.407 -1.507 RESID 34 (Y): CA 61.000 61.000 61.466 -0.466 RESID 34 (Y): CB 40.300 40.300 38.330 1.970 RESID 35 (A): CA 55.300 55.300 53.795 1.505 RESID 35 (A): CB 18.600 18.600 18.550 0.050 RESID 36 (G): CA 45.500 45.500 45.181 0.319 RESID 37 (L): CA 54.500 54.500 52.738 1.762 RESID 37 (L): CB 41.700 41.700 42.900 -1.200 RESID 38 (Q): CA 57.100 57.100 56.420 0.680 RESID 38 (Q): CB 28.700 28.700 28.199 0.501 RESID 39 (K): CA 53.700 53.700 53.036 0.664 RESID 39 (K): CB 32.800 32.800 35.061 -2.261 RESID 40 (P): CA 62.300 62.300 62.564 -0.264 RESID 40 (P): CB 31.600 31.600 31.510 0.090 RESID 41 (S): CA 61.200 61.200 60.222 0.978 RESID 41 (S): CB 63.700 63.700 62.158 1.542 RESID 42 (W): CA 53.600 53.600 55.904 -2.304 RESID 42 (W): CB 27.800 27.800 28.761 -0.961 RESID 43 (H): CA 56.200 56.200 55.518 0.682 RESID 43 (H): CB 29.600 29.600 29.409 0.191 RESID 44 (P): CA 61.900 61.900 62.583 -0.683 RESID 44 (P): CB 31.300 31.300 31.428 -0.128 RESID 45 (P): CA 62.700 62.700 63.048 -0.348 RESID 45 (P): CB 33.300 33.300 32.437 0.863 RESID 46 (R): CA 60.700 60.700 59.247 1.453 RESID 46 (R): CB 30.500 30.500 29.430 1.070 RESID 47 (W): CA 58.900 58.900 59.507 -0.607 RESID 47 (W): CB 28.500 28.500 28.171 0.329 RESID 48 (T): CA 63.800 63.800 63.039 0.761 RESID 48 (T): CB 70.000 70.000 68.649 1.351 RESID 49 (L): CA 59.200 59.200 56.247 2.953 RESID 49 (L): CB 42.100 42.100 41.877 0.223 RESID 50 (A): CA 57.100 57.100 56.572 0.528 RESID 50 (A): CB 16.000 16.000 16.351 -0.351 RESID 51 (P): CA 59.300 59.300 64.568 -5.268 RESID 51 (P): CB 31.100 31.100 30.331 0.769 RESID 52 (I): CA 66.900 66.900 64.651 2.249 RESID 52 (I): CB 37.800 37.800 36.192 1.608 RESID 53 (W): CA 62.200 62.200 58.337 3.863 RESID 53 (W): CB 30.500 30.500 29.101 1.399 RESID 54 (G): CA 48.200 48.200 47.163 1.036 RESID 55 (T): CA 68.700 68.700 67.642 1.058 RESID 55 (T): CB 67.800 67.800 68.796 -0.996 RESID 56 (L): CA 58.700 58.700 57.973 0.727 RESID 56 (L): CB 42.000 42.000 41.239 0.761 RESID 57 (Y): CA 60.100 60.100 59.226 0.874 RESID 57 (Y): CB 38.600 38.600 37.323 1.277 RESID 58 (S): CA 62.800 62.800 61.883 0.916 RESID 58 (S): CB 63.200 63.200 62.698 0.502 RESID 59 (A): CA 56.200 56.200 54.929 1.271 RESID 59 (A): CB 18.500 18.500 18.259 0.241 RESID 60 (M): CA 59.400 59.400 59.878 -0.478 RESID 60 (M): CB 32.300 32.300 32.555 -0.255 RESID 61 (G): CA 48.400 48.400 47.466 0.934 RESID 62 (Y): CA 62.500 62.500 58.184 4.316 RESID 62 (Y): CB 38.500 38.500 36.953 1.547 RESID 63 (G): CA 48.900 48.900 47.086 1.814 RESID 64 (S): CA 62.400 62.400 61.760 0.640 RESID 64 (S): CB 62.400 62.400 63.034 -0.634 RESID 65 (Y): CA 60.700 60.700 60.807 -0.107 RESID 65 (Y): CB 37.000 37.000 37.903 -0.903 RESID 66 (I): CA 65.600 65.600 64.532 1.068 RESID 66 (I): CB 37.000 37.000 37.629 -0.629 RESID 67 (V): CA 67.900 67.900 65.961 1.939 RESID 67 (V): CB 31.500 31.500 31.360 0.140 RESID 68 (W): CA 62.300 62.300 56.901 5.399 RESID 68 (W): CB 29.300 29.300 27.702 1.598 RESID 69 (K): CA 59.400 59.400 58.424 0.976 RESID 69 (K): CB 32.200 32.200 31.244 0.956 RESID 70 (E): CA 58.800 58.800 58.354 0.446 RESID 70 (E): CB 29.600 29.600 29.496 0.104 RESID 71 (L): CA 55.300 55.300 55.255 0.045 RESID 71 (L): CB 42.200 42.200 42.288 -0.088 RESID 72 (G): CA 45.600 45.600 44.496 1.104 RESID 73 (G): CA 42.900 42.900 45.016 -2.116 RESID 74 (F): CA 57.400 57.400 58.356 -0.956 RESID 74 (F): CB 37.600 37.600 39.841 -2.241 RESID 75 (T): CA 60.300 60.300 59.498 0.802 RESID 75 (T): CB 72.200 72.200 70.104 2.096 RESID 76 (E): CA 60.800 60.800 59.603 1.197 RESID 76 (E): CB 29.600 29.600 29.460 0.140 RESID 77 (D): CA 56.800 56.800 55.762 1.038 RESID 77 (D): CB 41.400 41.400 40.913 0.488 RESID 78 (A): CA 52.800 52.800 53.733 -0.933 RESID 78 (A): CB 20.600 20.600 19.889 0.711 RESID 79 (M): CA 60.700 60.700 59.274 1.426 RESID 79 (M): CB 33.300 33.300 32.435 0.864 RESID 80 (V): CA 68.800 68.800 68.787 0.013 RESID 80 (V): CB 29.400 29.400 29.649 -0.249 RESID 81 (P): CA 67.400 67.400 66.153 1.247 RESID 81 (P): CB 32.200 32.200 31.591 0.609 RESID 82 (L): CA 56.800 56.800 58.837 -2.037 RESID 82 (L): CB 41.500 41.500 41.672 -0.172 RESID 83 (G): CA 48.200 48.200 47.078 1.122 RESID 84 (L): CA 59.000 59.000 57.301 1.699 RESID 84 (L): CB 42.100 42.100 41.841 0.259 RESID 85 (Y): CA 61.600 61.600 61.165 0.435 RESID 85 (Y): CB 39.600 39.600 38.022 1.578 RESID 86 (T): CA 68.000 68.000 67.309 0.691 RESID 86 (T): CB 67.800 67.800 68.557 -0.757 RESID 87 (G): CA 47.900 47.900 47.287 0.613 RESID 88 (Q): CA 58.700 58.700 58.104 0.596 RESID 88 (Q): CB 29.100 29.100 28.381 0.719 RESID 89 (L): CA 57.800 57.800 57.513 0.287 RESID 89 (L): CB 41.900 41.900 41.119 0.781 RESID 90 (A): CA 55.600 55.600 55.058 0.542 RESID 90 (A): CB 17.900 17.900 18.242 -0.342 RESID 91 (L): CA 58.000 58.000 57.735 0.265 RESID 91 (L): CB 42.200 42.200 41.513 0.687 RESID 92 (N): CA 59.000 59.000 56.143 2.857 RESID 92 (N): CB 39.300 39.300 39.773 -0.473 RESID 93 (W): CA 57.400 57.400 56.476 0.924 RESID 93 (W): CB 29.700 29.700 28.882 0.818 RESID 94 (A): CA 53.600 53.600 52.703 0.897 RESID 94 (A): CB 18.800 18.800 17.172 1.628 RESID 95 (W): CA 65.900 65.900 56.519 9.381 RESID 95 (W): CB 28.700 28.700 28.182 0.518 RESID 97 (P): CA 67.500 67.500 63.261 4.239 RESID 97 (P): CB 32.100 32.100 31.323 0.776 RESID 98 (I): CA 66.600 66.600 61.112 5.488 RESID 98 (I): CB 39.500 39.500 36.692 2.808 RESID 99 (F): CA 62.300 62.300 60.077 2.223 RESID 99 (F): CB 39.700 39.700 37.759 1.941 RESID 100 (F): CA 61.200 61.200 59.586 1.614 RESID 100 (F): CB 39.400 39.400 37.592 1.808 RESID 101 (G): CA 47.600 47.600 46.294 1.306 RESID 102 (A): CA 52.000 52.000 52.912 -0.912 RESID 102 (A): CB 18.600 18.600 18.278 0.322 RESID 103 (R): CA 55.600 55.600 57.488 -1.888 RESID 103 (R): CB 31.000 31.000 30.470 0.530 RESID 104 (Q): CA 53.300 53.300 54.122 -0.822 RESID 104 (Q): CB 29.200 29.200 30.364 -1.164 RESID 105 (M): CA 60.600 60.600 56.819 3.781 RESID 105 (M): CB 36.100 36.100 31.240 4.860 RESID 106 (G): CA 46.500 46.500 46.381 0.119 RESID 107 (W): CA 59.800 59.800 56.800 3.000 RESID 107 (W): CB 30.200 30.200 27.530 2.670 RESID 108 (A): CA 55.700 55.700 54.130 1.570 RESID 108 (A): CB 19.300 19.300 17.888 1.412 RESID 109 (L): CA 58.700 58.700 57.683 1.017 RESID 109 (L): CB 41.900 41.900 41.177 0.723 RESID 110 (A): CA 56.000 56.000 55.226 0.774 RESID 110 (A): CB 18.700 18.700 17.257 1.443 RESID 111 (D): CA 58.400 58.400 56.203 2.196 RESID 111 (D): CB 38.400 38.400 39.727 -1.327 RESID 112 (L): CA 58.600 58.600 57.737 0.863 RESID 112 (L): CB 41.700 41.700 41.777 -0.077 RESID 113 (L): CA 58.900 58.900 58.160 0.740 RESID 113 (L): CB 42.100 42.100 41.936 0.164 RESID 114 (L): CA 58.800 58.800 58.241 0.559 RESID 114 (L): CB 42.100 42.100 40.840 1.260 RESID 115 (V): CA 68.000 68.000 67.118 0.882 RESID 115 (V): CB 32.200 32.200 30.913 1.287 RESID 116 (S): CA 63.900 63.900 61.231 2.669 RESID 116 (S): CB 63.000 63.000 63.192 -0.192 RESID 117 (G): CA 48.000 48.000 47.083 0.917 RESID 118 (V): CA 67.200 67.200 65.193 2.007 RESID 118 (V): CB 31.700 31.700 32.068 -0.368 RESID 119 (A): CA 56.600 56.600 55.602 0.998 RESID 119 (A): CB 18.500 18.500 18.452 0.048 RESID 120 (T): CA 69.400 69.400 66.658 2.742 RESID 120 (T): CB 67.600 67.600 68.569 -0.969 RESID 121 (A): CA 56.200 56.200 55.227 0.973 RESID 121 (A): CB 18.200 18.200 18.216 -0.016 RESID 122 (T): CA 68.200 68.200 65.107 3.093 RESID 122 (T): CB 68.400 68.400 67.325 1.075 RESID 123 (T): CA 68.700 68.700 65.339 3.361 RESID 123 (T): CB 68.800 68.800 68.618 0.182 RESID 124 (L): CA 59.000 59.000 56.617 2.383 RESID 124 (L): CB 42.100 42.100 41.249 0.850 RESID 125 (A): CA 55.500 55.500 53.794 1.706 RESID 125 (A): CB 18.800 18.800 19.043 -0.243 RESID 126 (W): CA 60.600 60.600 58.033 2.567 RESID 126 (W): CB 29.200 29.200 28.800 0.400 RESID 127 (H): CA 61.900 61.900 58.487 3.413 RESID 127 (H): CB 30.700 30.700 29.458 1.242 RESID 128 (R): CA 58.500 58.500 58.748 -0.248 RESID 128 (R): CB 30.800 30.800 29.962 0.838 RESID 129 (V): CA 63.900 63.900 63.944 -0.044 RESID 129 (V): CB 34.200 34.200 32.643 1.557 RESID 130 (S): CA 55.500 55.500 55.726 -0.226 RESID 130 (S): CB 63.400 63.400 64.868 -1.468 RESID 131 (P): CA 63.800 63.800 65.064 -1.264 RESID 131 (P): CB 32.300 32.300 30.809 1.491 RESID 132 (P): CA 67.400 67.400 65.558 1.842 RESID 132 (P): CB 32.400 32.400 30.859 1.541 RESID 133 (A): CA 55.400 55.400 54.882 0.518 RESID 133 (A): CB 19.200 19.200 18.064 1.136 RESID 134 (A): CA 55.800 55.800 53.936 1.864 RESID 134 (A): CB 18.600 18.600 18.005 0.595 RESID 135 (R): CA 58.600 58.600 57.966 0.634 RESID 135 (R): CB 30.500 30.500 29.981 0.519 RESID 136 (L): CA 57.600 57.600 57.034 0.566 RESID 136 (L): CB 41.200 41.200 42.120 -0.920 RESID 137 (L): CA 55.000 55.000 56.285 -1.285 RESID 137 (L): CB 42.200 42.200 42.808 -0.608 RESID 138 (Y): CA 60.500 60.500 62.447 -1.947 RESID 138 (Y): CB 42.700 42.700 35.440 7.260 RESID 139 (P): CA 65.900 65.900 63.901 1.999 RESID 139 (P): CB 31.000 31.000 30.089 0.911 RESID 140 (Y): CA 58.800 58.800 57.989 0.811 RESID 140 (Y): CB 38.200 38.200 38.029 0.171 RESID 141 (L): CA 58.500 58.500 57.389 1.111 RESID 141 (L): CB 41.600 41.600 40.128 1.472 RESID 142 (A): CA 55.600 55.600 55.055 0.545 RESID 142 (A): CB 18.400 18.400 18.137 0.263 RESID 143 (W): CA 60.300 60.300 59.585 0.715 RESID 143 (W): CB 30.300 30.300 29.462 0.838 RESID 144 (L): CA 58.100 58.100 57.419 0.681 RESID 144 (L): CB 41.500 41.500 40.884 0.616 RESID 145 (A): CA 56.200 56.200 54.666 1.534 RESID 145 (A): CB 17.700 17.700 17.917 -0.217 RESID 146 (F): CA 61.100 61.100 61.349 -0.249 RESID 146 (F): CB 39.400 39.400 38.976 0.424 RESID 147 (A): CA 55.100 55.100 55.204 -0.104 RESID 147 (A): CB 17.800 17.800 17.665 0.135 RESID 148 (T): CA 68.400 68.400 67.098 1.302 RESID 148 (T): CB 68.100 68.100 68.360 -0.260 RESID 149 (V): CA 68.000 68.000 66.053 1.947 RESID 149 (V): CB 31.700 31.700 31.253 0.447 RESID 150 (L): CA 59.400 59.400 59.025 0.375 RESID 150 (L): CB 42.100 42.100 41.675 0.425 RESID 151 (N): CA 56.500 56.500 56.540 -0.040 RESID 151 (N): CB 40.700 40.700 38.209 2.491 RESID 152 (Y): CA 63.500 63.500 62.035 1.465 RESID 152 (Y): CB 37.900 37.900 38.301 -0.401 RESID 153 (Y): CA 64.000 64.000 62.252 1.748 RESID 153 (Y): CB 39.000 39.000 38.392 0.608 RESID 154 (V): CA 67.300 67.300 66.144 1.156 RESID 154 (V): CB 32.700 32.700 31.403 1.297 RESID 155 (W): CA 61.300 61.300 62.007 -0.707 RESID 155 (W): CB 28.300 28.300 28.467 -0.167 RESID 156 (R): CA 59.400 59.400 58.286 1.114 RESID 156 (R): CB 30.500 30.500 29.485 1.015 RESID 157 (D): CA 56.400 56.400 57.257 -0.857 RESID 157 (D): CB 41.500 41.500 40.705 0.796 RESID 158 (N): CA 53.900 53.900 53.802 0.098 RESID 158 (N): CB 41.700 41.700 39.248 2.452 RESID 159 (S): CA 60.000 60.000 58.953 1.047 RESID 159 (S): CB 64.300 64.300 61.985 2.315 RESID 160 (G): CA 45.700 45.700 45.180 0.520 RESID 161 (R): CA 56.600 56.600 55.833 0.767 RESID 161 (R): CB 31.100 31.100 28.769 2.331 RESID 162 (R): CA 56.600 56.600 57.305 -0.705 RESID 162 (R): CB 31.000 31.000 30.902 0.098 RESID 163 (G): CA 45.800 45.800 44.540 1.260 RESID 164 (G): CA 45.700 45.700 45.373 0.327 RESID 165 (S): CA 58.800 58.800 57.986 0.814 RESID 165 (S): CB 64.400 64.400 64.052 0.348 RESID 166 (R): CA 56.600 56.600 57.144 -0.544 RESID 166 (R): CB 31.100 31.100 30.533 0.567 RESID 167 (L): CA 55.700 55.700 55.908 -0.208 RESID 167 (L): CB 42.800 42.800 41.735 1.065 RESID 168 (A): CA 52.600 52.600 52.133 0.467 RESID 168 (A): CB 19.700 19.700 20.224 -0.524 N HA C CA CB H RESID 3 (E): ----- ----- ----- 0.540 -1.668 ----- RESID 4 (S): ----- ----- ----- 5.471 -1.115 ----- RESID 5 (W): ----- ----- ----- 2.021 0.228 ----- RESID 6 (V): ----- ----- ----- 2.743 -0.211 ----- RESID 7 (P): ----- ----- ----- 0.619 0.531 ----- RESID 8 (A): ----- ----- ----- 0.433 0.011 ----- RESID 9 (V): ----- ----- ----- -0.146 1.196 ----- RESID 10 (G): ----- ----- ----- 0.970 ----- ----- RESID 11 (L): ----- ----- ----- 0.670 -1.216 ----- RESID 12 (T): ----- ----- ----- 3.329 -0.544 ----- RESID 13 (L): ----- ----- ----- -0.000 2.361 ----- RESID 14 (V): ----- ----- ----- 1.180 2.159 ----- RESID 15 (P): ----- ----- ----- 1.739 1.848 ----- RESID 16 (S): ----- ----- ----- 1.853 0.465 ----- RESID 17 (L): ----- ----- ----- 0.901 -0.578 ----- RESID 18 (G): ----- ----- ----- -1.717 ----- ----- RESID 19 (G): ----- ----- ----- 1.218 ----- ----- RESID 20 (F): ----- ----- ----- 1.491 -0.550 ----- RESID 21 (M): ----- ----- ----- 1.103 0.356 ----- RESID 22 (G): ----- ----- ----- 2.529 ----- ----- RESID 23 (A): ----- ----- ----- 0.906 0.305 ----- RESID 24 (Y): ----- ----- ----- 0.664 0.976 ----- RESID 25 (F): ----- ----- ----- -0.659 0.867 ----- RESID 26 (V): ----- ----- ----- -1.253 1.167 ----- RESID 27 (R): ----- ----- ----- -2.246 1.339 ----- RESID 28 (G): ----- ----- ----- 1.697 ----- ----- RESID 29 (E): ----- ----- ----- 0.573 1.577 ----- RESID 30 (G): ----- ----- ----- 1.795 ----- ----- RESID 31 (L): ----- ----- ----- 0.978 0.621 ----- RESID 32 (R): ----- ----- ----- 1.150 0.028 ----- RESID 33 (W): ----- ----- ----- 1.090 -1.507 ----- RESID 34 (Y): ----- ----- ----- -0.466 1.970 ----- RESID 35 (A): ----- ----- ----- 1.505 0.050 ----- RESID 36 (G): ----- ----- ----- 0.319 ----- ----- RESID 37 (L): ----- ----- ----- 1.762 -1.200 ----- RESID 38 (Q): ----- ----- ----- 0.680 0.501 ----- RESID 39 (K): ----- ----- ----- 0.664 -2.261 ----- RESID 40 (P): ----- ----- ----- -0.264 0.090 ----- RESID 41 (S): ----- ----- ----- 0.978 1.542 ----- RESID 42 (W): ----- ----- ----- -2.304 -0.961 ----- RESID 43 (H): ----- ----- ----- 0.682 0.191 ----- RESID 44 (P): ----- ----- ----- -0.683 -0.128 ----- RESID 45 (P): ----- ----- ----- -0.348 0.863 ----- RESID 46 (R): ----- ----- ----- 1.453 1.070 ----- RESID 47 (W): ----- ----- ----- -0.607 0.329 ----- RESID 48 (T): ----- ----- ----- 0.761 1.351 ----- RESID 49 (L): ----- ----- ----- 2.953 0.223 ----- RESID 50 (A): ----- ----- ----- 0.528 -0.351 ----- RESID 51 (P): ----- ----- ----- -5.268 0.769 ----- RESID 52 (I): ----- ----- ----- 2.249 1.608 ----- RESID 53 (W): ----- ----- ----- 3.863 1.399 ----- RESID 54 (G): ----- ----- ----- 1.036 ----- ----- RESID 55 (T): ----- ----- ----- 1.058 -0.996 ----- RESID 56 (L): ----- ----- ----- 0.727 0.761 ----- RESID 57 (Y): ----- ----- ----- 0.874 1.277 ----- RESID 58 (S): ----- ----- ----- 0.916 0.502 ----- RESID 59 (A): ----- ----- ----- 1.271 0.241 ----- RESID 60 (M): ----- ----- ----- -0.478 -0.255 ----- RESID 61 (G): ----- ----- ----- 0.934 ----- ----- RESID 62 (Y): ----- ----- ----- 4.316 1.547 ----- RESID 63 (G): ----- ----- ----- 1.814 ----- ----- RESID 64 (S): ----- ----- ----- 0.640 -0.634 ----- RESID 65 (Y): ----- ----- ----- -0.107 -0.903 ----- RESID 66 (I): ----- ----- ----- 1.068 -0.629 ----- RESID 67 (V): ----- ----- ----- 1.939 0.140 ----- RESID 68 (W): ----- ----- ----- 5.399 1.598 ----- RESID 69 (K): ----- ----- ----- 0.976 0.956 ----- RESID 70 (E): ----- ----- ----- 0.446 0.104 ----- RESID 71 (L): ----- ----- ----- 0.045 -0.088 ----- RESID 72 (G): ----- ----- ----- 1.104 ----- ----- RESID 73 (G): ----- ----- ----- -2.116 ----- ----- RESID 74 (F): ----- ----- ----- -0.956 -2.241 ----- RESID 75 (T): ----- ----- ----- 0.802 2.096 ----- RESID 76 (E): ----- ----- ----- 1.197 0.140 ----- RESID 77 (D): ----- ----- ----- 1.038 0.488 ----- RESID 78 (A): ----- ----- ----- -0.933 0.711 ----- RESID 79 (M): ----- ----- ----- 1.426 0.864 ----- RESID 80 (V): ----- ----- ----- 0.013 -0.249 ----- RESID 81 (P): ----- ----- ----- 1.247 0.609 ----- RESID 82 (L): ----- ----- ----- -2.037 -0.172 ----- RESID 83 (G): ----- ----- ----- 1.122 ----- ----- RESID 84 (L): ----- ----- ----- 1.699 0.259 ----- RESID 85 (Y): ----- ----- ----- 0.435 1.578 ----- RESID 86 (T): ----- ----- ----- 0.691 -0.757 ----- RESID 87 (G): ----- ----- ----- 0.613 ----- ----- RESID 88 (Q): ----- ----- ----- 0.596 0.719 ----- RESID 89 (L): ----- ----- ----- 0.287 0.781 ----- RESID 90 (A): ----- ----- ----- 0.542 -0.342 ----- RESID 91 (L): ----- ----- ----- 0.265 0.687 ----- RESID 92 (N): ----- ----- ----- 2.857 -0.473 ----- RESID 93 (W): ----- ----- ----- 0.924 0.818 ----- RESID 94 (A): ----- ----- ----- 0.897 1.628 ----- RESID 95 (W): ----- ----- ----- 9.381 0.518 ----- RESID 97 (P): ----- ----- ----- 4.239 0.776 ----- RESID 98 (I): ----- ----- ----- 5.488 2.808 ----- RESID 99 (F): ----- ----- ----- 2.223 1.941 ----- RESID 100 (F): ----- ----- ----- 1.614 1.808 ----- RESID 101 (G): ----- ----- ----- 1.306 ----- ----- RESID 102 (A): ----- ----- ----- -0.912 0.322 ----- RESID 103 (R): ----- ----- ----- -1.888 0.530 ----- RESID 104 (Q): ----- ----- ----- -0.822 -1.164 ----- RESID 105 (M): ----- ----- ----- 3.781 4.860 ----- RESID 106 (G): ----- ----- ----- 0.119 ----- ----- RESID 107 (W): ----- ----- ----- 3.000 2.670 ----- RESID 108 (A): ----- ----- ----- 1.570 1.412 ----- RESID 109 (L): ----- ----- ----- 1.017 0.723 ----- RESID 110 (A): ----- ----- ----- 0.774 1.443 ----- RESID 111 (D): ----- ----- ----- 2.196 -1.327 ----- RESID 112 (L): ----- ----- ----- 0.863 -0.077 ----- RESID 113 (L): ----- ----- ----- 0.740 0.164 ----- RESID 114 (L): ----- ----- ----- 0.559 1.260 ----- RESID 115 (V): ----- ----- ----- 0.882 1.287 ----- RESID 116 (S): ----- ----- ----- 2.669 -0.192 ----- RESID 117 (G): ----- ----- ----- 0.917 ----- ----- RESID 118 (V): ----- ----- ----- 2.007 -0.368 ----- RESID 119 (A): ----- ----- ----- 0.998 0.048 ----- RESID 120 (T): ----- ----- ----- 2.742 -0.969 ----- RESID 121 (A): ----- ----- ----- 0.973 -0.016 ----- RESID 122 (T): ----- ----- ----- 3.093 1.075 ----- RESID 123 (T): ----- ----- ----- 3.361 0.182 ----- RESID 124 (L): ----- ----- ----- 2.383 0.850 ----- RESID 125 (A): ----- ----- ----- 1.706 -0.243 ----- RESID 126 (W): ----- ----- ----- 2.567 0.400 ----- RESID 127 (H): ----- ----- ----- 3.413 1.242 ----- RESID 128 (R): ----- ----- ----- -0.248 0.838 ----- RESID 129 (V): ----- ----- ----- -0.044 1.557 ----- RESID 130 (S): ----- ----- ----- -0.226 -1.468 ----- RESID 131 (P): ----- ----- ----- -1.264 1.491 ----- RESID 132 (P): ----- ----- ----- 1.842 1.541 ----- RESID 133 (A): ----- ----- ----- 0.518 1.136 ----- RESID 134 (A): ----- ----- ----- 1.864 0.595 ----- RESID 135 (R): ----- ----- ----- 0.634 0.519 ----- RESID 136 (L): ----- ----- ----- 0.566 -0.920 ----- RESID 137 (L): ----- ----- ----- -1.285 -0.608 ----- RESID 138 (Y): ----- ----- ----- -1.947 7.260 ----- RESID 139 (P): ----- ----- ----- 1.999 0.911 ----- RESID 140 (Y): ----- ----- ----- 0.811 0.171 ----- RESID 141 (L): ----- ----- ----- 1.111 1.472 ----- RESID 142 (A): ----- ----- ----- 0.545 0.263 ----- RESID 143 (W): ----- ----- ----- 0.715 0.838 ----- RESID 144 (L): ----- ----- ----- 0.681 0.616 ----- RESID 145 (A): ----- ----- ----- 1.534 -0.217 ----- RESID 146 (F): ----- ----- ----- -0.249 0.424 ----- RESID 147 (A): ----- ----- ----- -0.104 0.135 ----- RESID 148 (T): ----- ----- ----- 1.302 -0.260 ----- RESID 149 (V): ----- ----- ----- 1.947 0.447 ----- RESID 150 (L): ----- ----- ----- 0.375 0.425 ----- RESID 151 (N): ----- ----- ----- -0.040 2.491 ----- RESID 152 (Y): ----- ----- ----- 1.465 -0.401 ----- RESID 153 (Y): ----- ----- ----- 1.748 0.608 ----- RESID 154 (V): ----- ----- ----- 1.156 1.297 ----- RESID 155 (W): ----- ----- ----- -0.707 -0.167 ----- RESID 156 (R): ----- ----- ----- 1.114 1.015 ----- RESID 157 (D): ----- ----- ----- -0.857 0.796 ----- RESID 158 (N): ----- ----- ----- 0.098 2.452 ----- RESID 159 (S): ----- ----- ----- 1.047 2.315 ----- RESID 160 (G): ----- ----- ----- 0.520 ----- ----- RESID 161 (R): ----- ----- ----- 0.767 2.331 ----- RESID 162 (R): ----- ----- ----- -0.705 0.098 ----- RESID 163 (G): ----- ----- ----- 1.260 ----- ----- RESID 164 (G): ----- ----- ----- 0.327 ----- ----- RESID 165 (S): ----- ----- ----- 0.814 0.348 ----- RESID 166 (R): ----- ----- ----- -0.544 0.567 ----- RESID 167 (L): ----- ----- ----- -0.208 1.065 ----- RESID 168 (A): ----- ----- ----- 0.467 -0.524 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.928 ppm Count: 166 Average Difference: -0.900 +/- 1.711 ppm DATA CS_STAT_INFO CB RMS: 1.305 ppm Count: 146 Average Difference: -0.550 +/- 1.187 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 55.800 55.800 62.664 -6.864 RESID 2 (P): CB 33.900 33.900 32.745 1.155 RESID 3 (E): CA 56.800 56.800 57.601 -0.801 RESID 3 (E): CB 28.900 28.900 29.788 -0.888 RESID 4 (S): CA 63.600 63.600 57.827 5.773 RESID 4 (S): CB 62.300 62.300 64.044 -1.744 RESID 5 (W): CA 59.000 59.000 56.753 2.247 RESID 5 (W): CB 30.100 30.100 29.942 0.158 RESID 6 (V): CA 69.400 69.400 66.981 2.420 RESID 6 (V): CB 29.400 29.400 30.628 -1.228 RESID 7 (P): CA 66.500 66.500 65.432 1.068 RESID 7 (P): CB 31.100 31.100 30.455 0.645 RESID 8 (A): CA 55.600 55.600 54.989 0.611 RESID 8 (A): CB 18.400 18.400 18.297 0.103 RESID 9 (V): CA 66.800 66.800 66.647 0.153 RESID 9 (V): CB 32.400 32.400 31.232 1.169 RESID 10 (G): CA 48.300 48.300 47.360 0.940 RESID 11 (L): CA 58.600 58.600 57.890 0.710 RESID 11 (L): CB 40.400 40.400 41.511 -1.111 RESID 12 (T): CA 68.500 68.500 64.665 3.836 RESID 12 (T): CB 68.600 68.600 68.598 0.002 RESID 13 (L): CA 56.800 56.800 57.107 -0.307 RESID 13 (L): CB 44.000 44.000 42.142 1.858 RESID 14 (V): CA 69.100 69.100 68.501 0.599 RESID 14 (V): CB 31.100 31.100 28.922 2.178 RESID 15 (P): CA 67.500 67.500 64.984 2.516 RESID 15 (P): CB 32.300 32.300 30.554 1.746 RESID 16 (S): CA 62.900 62.900 61.115 1.784 RESID 16 (S): CB 63.500 63.500 63.159 0.341 RESID 17 (L): CA 58.800 58.800 57.640 1.160 RESID 17 (L): CB 41.400 41.400 41.976 -0.576 RESID 18 (G): CA 45.200 45.200 46.698 -1.498 RESID 19 (G): CA 47.500 47.500 46.203 1.297 RESID 20 (F): CA 62.200 62.200 60.852 1.348 RESID 20 (F): CB 39.000 39.000 39.555 -0.555 RESID 21 (M): CA 59.200 59.200 57.990 1.210 RESID 21 (M): CB 32.900 32.900 32.577 0.323 RESID 22 (G): CA 48.200 48.200 46.067 2.133 RESID 23 (A): CA 55.100 55.100 54.270 0.830 RESID 23 (A): CB 18.700 18.700 18.559 0.141 RESID 24 (Y): CA 62.200 62.200 60.669 1.532 RESID 24 (Y): CB 39.000 39.000 37.885 1.115 RESID 25 (F): CA 60.600 60.600 61.206 -0.606 RESID 25 (F): CB 40.100 40.100 39.303 0.796 RESID 26 (V): CA 63.700 63.700 64.964 -1.264 RESID 26 (V): CB 32.300 32.300 31.111 1.189 RESID 27 (R): CA 57.300 57.300 59.525 -2.224 RESID 27 (R): CB 31.200 31.200 30.125 1.075 RESID 28 (G): CA 46.900 46.900 45.267 1.633 RESID 29 (E): CA 59.500 59.500 58.531 0.969 RESID 29 (E): CB 30.200 30.200 28.767 1.433 RESID 30 (G): CA 48.700 48.700 47.000 1.700 RESID 31 (L): CA 58.400 58.400 57.510 0.890 RESID 31 (L): CB 42.200 42.200 41.588 0.612 RESID 32 (R): CA 60.200 60.200 59.228 0.972 RESID 32 (R): CB 30.600 30.600 30.147 0.453 RESID 33 (W): CA 61.000 61.000 59.794 1.206 RESID 33 (W): CB 27.900 27.900 29.377 -1.477 RESID 34 (Y): CA 61.000 61.000 61.611 -0.611 RESID 34 (Y): CB 40.300 40.300 38.178 2.122 RESID 35 (A): CA 55.300 55.300 53.920 1.380 RESID 35 (A): CB 18.600 18.600 18.437 0.163 RESID 36 (G): CA 45.500 45.500 45.445 0.055 RESID 37 (L): CA 54.500 54.500 52.334 2.166 RESID 37 (L): CB 41.700 41.700 42.560 -0.860 RESID 38 (Q): CA 57.100 57.100 55.500 1.600 RESID 38 (Q): CB 28.700 28.700 28.602 0.098 RESID 39 (K): CA 53.700 53.700 52.726 0.974 RESID 39 (K): CB 32.800 32.800 35.122 -2.322 RESID 40 (P): CA 62.300 62.300 62.182 0.118 RESID 40 (P): CB 31.600 31.600 30.973 0.627 RESID 41 (S): CA 61.200 61.200 60.002 1.198 RESID 41 (S): CB 63.700 63.700 62.572 1.128 RESID 42 (W): CA 53.600 53.600 56.151 -2.551 RESID 42 (W): CB 27.800 27.800 28.336 -0.536 RESID 43 (H): CA 56.200 56.200 55.287 0.913 RESID 43 (H): CB 29.600 29.600 29.455 0.145 RESID 44 (P): CA 61.900 61.900 62.816 -0.916 RESID 44 (P): CB 31.300 31.300 31.262 0.038 RESID 45 (P): CA 62.700 62.700 63.321 -0.621 RESID 45 (P): CB 33.300 33.300 32.399 0.901 RESID 46 (R): CA 60.700 60.700 59.264 1.436 RESID 46 (R): CB 30.500 30.500 29.065 1.435 RESID 47 (W): CA 58.900 58.900 59.526 -0.626 RESID 47 (W): CB 28.500 28.500 28.506 -0.007 RESID 48 (T): CA 63.800 63.800 64.714 -0.914 RESID 48 (T): CB 70.000 70.000 69.338 0.662 RESID 49 (L): CA 59.200 59.200 56.262 2.938 RESID 49 (L): CB 42.100 42.100 41.542 0.558 RESID 50 (A): CA 57.100 57.100 55.627 1.473 RESID 50 (A): CB 16.000 16.000 15.746 0.254 RESID 51 (P): CA 59.300 59.300 64.209 -4.909 RESID 51 (P): CB 31.100 31.100 29.917 1.183 RESID 52 (I): CA 66.900 66.900 64.064 2.836 RESID 52 (I): CB 37.800 37.800 36.415 1.385 RESID 53 (W): CA 62.200 62.200 59.047 3.153 RESID 53 (W): CB 30.500 30.500 27.846 2.654 RESID 54 (G): CA 48.200 48.200 47.145 1.056 RESID 55 (T): CA 68.700 68.700 66.320 2.380 RESID 55 (T): CB 67.800 67.800 68.858 -1.058 RESID 56 (L): CA 58.700 58.700 58.379 0.321 RESID 56 (L): CB 42.000 42.000 41.612 0.388 RESID 57 (Y): CA 60.100 60.100 59.297 0.803 RESID 57 (Y): CB 38.600 38.600 37.284 1.316 RESID 58 (S): CA 62.800 62.800 62.368 0.432 RESID 58 (S): CB 63.200 63.200 62.771 0.429 RESID 59 (A): CA 56.200 56.200 55.026 1.175 RESID 59 (A): CB 18.500 18.500 18.160 0.340 RESID 60 (M): CA 59.400 59.400 59.878 -0.478 RESID 60 (M): CB 32.300 32.300 32.743 -0.443 RESID 61 (G): CA 48.400 48.400 47.675 0.725 RESID 62 (Y): CA 62.500 62.500 60.280 2.220 RESID 62 (Y): CB 38.500 38.500 37.970 0.530 RESID 63 (G): CA 48.900 48.900 47.277 1.623 RESID 64 (S): CA 62.400 62.400 61.627 0.773 RESID 64 (S): CB 62.400 62.400 63.222 -0.822 RESID 65 (Y): CA 60.700 60.700 60.251 0.449 RESID 65 (Y): CB 37.000 37.000 37.728 -0.728 RESID 66 (I): CA 65.600 65.600 64.099 1.502 RESID 66 (I): CB 37.000 37.000 37.460 -0.460 RESID 67 (V): CA 67.900 67.900 65.984 1.916 RESID 67 (V): CB 31.500 31.500 31.463 0.037 RESID 68 (W): CA 62.300 62.300 57.195 5.105 RESID 68 (W): CB 29.300 29.300 27.598 1.702 RESID 69 (K): CA 59.400 59.400 58.489 0.911 RESID 69 (K): CB 32.200 32.200 31.375 0.825 RESID 70 (E): CA 58.800 58.800 58.621 0.179 RESID 70 (E): CB 29.600 29.600 29.614 -0.014 RESID 71 (L): CA 55.300 55.300 55.505 -0.205 RESID 71 (L): CB 42.200 42.200 42.497 -0.297 RESID 72 (G): CA 45.600 45.600 44.544 1.056 RESID 73 (G): CA 42.900 42.900 45.032 -2.132 RESID 74 (F): CA 57.400 57.400 58.114 -0.714 RESID 74 (F): CB 37.600 37.600 39.581 -1.981 RESID 75 (T): CA 60.300 60.300 59.452 0.848 RESID 75 (T): CB 72.200 72.200 70.068 2.132 RESID 76 (E): CA 60.800 60.800 59.865 0.935 RESID 76 (E): CB 29.600 29.600 29.440 0.160 RESID 77 (D): CA 56.800 56.800 56.100 0.700 RESID 77 (D): CB 41.400 41.400 40.713 0.687 RESID 78 (A): CA 52.800 52.800 53.983 -1.183 RESID 78 (A): CB 20.600 20.600 19.950 0.650 RESID 79 (M): CA 60.700 60.700 59.359 1.341 RESID 79 (M): CB 33.300 33.300 32.437 0.863 RESID 80 (V): CA 68.800 68.800 68.499 0.302 RESID 80 (V): CB 29.400 29.400 28.991 0.409 RESID 81 (P): CA 67.400 67.400 66.231 1.169 RESID 81 (P): CB 32.200 32.200 31.716 0.484 RESID 82 (L): CA 56.800 56.800 58.267 -1.467 RESID 82 (L): CB 41.500 41.500 41.765 -0.265 RESID 83 (G): CA 48.200 48.200 47.013 1.187 RESID 84 (L): CA 59.000 59.000 57.423 1.577 RESID 84 (L): CB 42.100 42.100 41.717 0.383 RESID 85 (Y): CA 61.600 61.600 61.190 0.410 RESID 85 (Y): CB 39.600 39.600 38.313 1.286 RESID 86 (T): CA 68.000 68.000 66.574 1.426 RESID 86 (T): CB 67.800 67.800 68.396 -0.596 RESID 87 (G): CA 47.900 47.900 46.920 0.980 RESID 88 (Q): CA 58.700 58.700 58.287 0.413 RESID 88 (Q): CB 29.100 29.100 28.320 0.780 RESID 89 (L): CA 57.800 57.800 57.361 0.439 RESID 89 (L): CB 41.900 41.900 41.053 0.847 RESID 90 (A): CA 55.600 55.600 55.240 0.360 RESID 90 (A): CB 17.900 17.900 18.317 -0.417 RESID 91 (L): CA 58.000 58.000 57.812 0.188 RESID 91 (L): CB 42.200 42.200 41.595 0.605 RESID 92 (N): CA 59.000 59.000 55.284 3.716 RESID 92 (N): CB 39.300 39.300 39.327 -0.027 RESID 93 (W): CA 57.400 57.400 56.349 1.051 RESID 93 (W): CB 29.700 29.700 29.627 0.073 RESID 94 (A): CA 53.600 53.600 52.446 1.155 RESID 94 (A): CB 18.800 18.800 16.810 1.990 RESID 95 (W): CA 65.900 65.900 56.989 8.911 RESID 95 (W): CB 28.700 28.700 28.000 0.700 RESID 97 (P): CA 67.500 67.500 65.112 2.388 RESID 97 (P): CB 32.100 32.100 31.093 1.007 RESID 98 (I): CA 66.600 66.600 61.858 4.742 RESID 98 (I): CB 39.500 39.500 36.761 2.739 RESID 99 (F): CA 62.300 62.300 61.982 0.318 RESID 99 (F): CB 39.700 39.700 38.379 1.321 RESID 100 (F): CA 61.200 61.200 58.068 3.132 RESID 100 (F): CB 39.400 39.400 38.755 0.645 RESID 101 (G): CA 47.600 47.600 45.269 2.332 RESID 102 (A): CA 52.000 52.000 52.807 -0.807 RESID 102 (A): CB 18.600 18.600 17.504 1.096 RESID 103 (R): CA 55.600 55.600 56.043 -0.443 RESID 103 (R): CB 31.000 31.000 30.070 0.930 RESID 104 (Q): CA 53.300 53.300 54.067 -0.767 RESID 104 (Q): CB 29.200 29.200 31.166 -1.966 RESID 105 (M): CA 60.600 60.600 56.278 4.322 RESID 105 (M): CB 36.100 36.100 31.094 5.006 RESID 106 (G): CA 46.500 46.500 45.916 0.584 RESID 107 (W): CA 59.800 59.800 57.239 2.561 RESID 107 (W): CB 30.200 30.200 27.245 2.954 RESID 108 (A): CA 55.700 55.700 54.066 1.635 RESID 108 (A): CB 19.300 19.300 17.966 1.334 RESID 109 (L): CA 58.700 58.700 57.500 1.200 RESID 109 (L): CB 41.900 41.900 41.200 0.700 RESID 110 (A): CA 56.000 56.000 55.254 0.746 RESID 110 (A): CB 18.700 18.700 17.158 1.542 RESID 111 (D): CA 58.400 58.400 56.457 1.943 RESID 111 (D): CB 38.400 38.400 39.779 -1.379 RESID 112 (L): CA 58.600 58.600 57.423 1.177 RESID 112 (L): CB 41.700 41.700 41.029 0.671 RESID 113 (L): CA 58.900 58.900 58.561 0.339 RESID 113 (L): CB 42.100 42.100 41.947 0.153 RESID 114 (L): CA 58.800 58.800 58.210 0.590 RESID 114 (L): CB 42.100 42.100 40.672 1.428 RESID 115 (V): CA 68.000 68.000 67.148 0.852 RESID 115 (V): CB 32.200 32.200 30.817 1.383 RESID 116 (S): CA 63.900 63.900 61.804 2.096 RESID 116 (S): CB 63.000 63.000 63.149 -0.149 RESID 117 (G): CA 48.000 48.000 47.033 0.967 RESID 118 (V): CA 67.200 67.200 64.795 2.405 RESID 118 (V): CB 31.700 31.700 31.536 0.164 RESID 119 (A): CA 56.600 56.600 55.510 1.090 RESID 119 (A): CB 18.500 18.500 18.602 -0.102 RESID 120 (T): CA 69.400 69.400 66.072 3.328 RESID 120 (T): CB 67.600 67.600 68.325 -0.725 RESID 121 (A): CA 56.200 56.200 55.196 1.004 RESID 121 (A): CB 18.200 18.200 18.218 -0.018 RESID 122 (T): CA 68.200 68.200 65.428 2.772 RESID 122 (T): CB 68.400 68.400 68.216 0.184 RESID 123 (T): CA 68.700 68.700 65.853 2.847 RESID 123 (T): CB 68.800 68.800 68.748 0.052 RESID 124 (L): CA 59.000 59.000 56.785 2.215 RESID 124 (L): CB 42.100 42.100 41.229 0.871 RESID 125 (A): CA 55.500 55.500 54.234 1.266 RESID 125 (A): CB 18.800 18.800 18.437 0.363 RESID 126 (W): CA 60.600 60.600 57.890 2.710 RESID 126 (W): CB 29.200 29.200 28.646 0.554 RESID 127 (H): CA 61.900 61.900 58.556 3.344 RESID 127 (H): CB 30.700 30.700 29.384 1.317 RESID 128 (R): CA 58.500 58.500 58.750 -0.250 RESID 128 (R): CB 30.800 30.800 30.184 0.616 RESID 129 (V): CA 63.900 63.900 64.640 -0.740 RESID 129 (V): CB 34.200 34.200 32.665 1.535 RESID 130 (S): CA 55.500 55.500 55.643 -0.143 RESID 130 (S): CB 63.400 63.400 63.896 -0.496 RESID 131 (P): CA 63.800 63.800 64.900 -1.100 RESID 131 (P): CB 32.300 32.300 30.778 1.522 RESID 132 (P): CA 67.400 67.400 65.447 1.953 RESID 132 (P): CB 32.400 32.400 30.961 1.439 RESID 133 (A): CA 55.400 55.400 55.014 0.386 RESID 133 (A): CB 19.200 19.200 18.023 1.177 RESID 134 (A): CA 55.800 55.800 54.242 1.558 RESID 134 (A): CB 18.600 18.600 17.884 0.716 RESID 135 (R): CA 58.600 58.600 58.208 0.392 RESID 135 (R): CB 30.500 30.500 30.387 0.113 RESID 136 (L): CA 57.600 57.600 57.038 0.562 RESID 136 (L): CB 41.200 41.200 42.398 -1.198 RESID 137 (L): CA 55.000 55.000 56.247 -1.247 RESID 137 (L): CB 42.200 42.200 42.861 -0.661 RESID 138 (Y): CA 60.500 60.500 62.736 -2.236 RESID 138 (Y): CB 42.700 42.700 35.563 7.137 RESID 139 (P): CA 65.900 65.900 64.192 1.708 RESID 139 (P): CB 31.000 31.000 30.225 0.775 RESID 140 (Y): CA 58.800 58.800 58.171 0.629 RESID 140 (Y): CB 38.200 38.200 37.822 0.378 RESID 141 (L): CA 58.500 58.500 57.248 1.252 RESID 141 (L): CB 41.600 41.600 40.022 1.578 RESID 142 (A): CA 55.600 55.600 55.156 0.444 RESID 142 (A): CB 18.400 18.400 18.027 0.373 RESID 143 (W): CA 60.300 60.300 59.611 0.689 RESID 143 (W): CB 30.300 30.300 29.503 0.797 RESID 144 (L): CA 58.100 58.100 57.544 0.556 RESID 144 (L): CB 41.500 41.500 40.838 0.662 RESID 145 (A): CA 56.200 56.200 54.692 1.508 RESID 145 (A): CB 17.700 17.700 17.952 -0.252 RESID 146 (F): CA 61.100 61.100 60.674 0.426 RESID 146 (F): CB 39.400 39.400 39.079 0.321 RESID 147 (A): CA 55.100 55.100 55.248 -0.148 RESID 147 (A): CB 17.800 17.800 17.593 0.207 RESID 148 (T): CA 68.400 68.400 67.013 1.387 RESID 148 (T): CB 68.100 68.100 68.181 -0.081 RESID 149 (V): CA 68.000 68.000 66.100 1.900 RESID 149 (V): CB 31.700 31.700 31.088 0.612 RESID 150 (L): CA 59.400 59.400 58.690 0.710 RESID 150 (L): CB 42.100 42.100 41.897 0.203 RESID 151 (N): CA 56.500 56.500 56.444 0.056 RESID 151 (N): CB 40.700 40.700 37.686 3.014 RESID 152 (Y): CA 63.500 63.500 62.177 1.323 RESID 152 (Y): CB 37.900 37.900 38.194 -0.294 RESID 153 (Y): CA 64.000 64.000 61.758 2.242 RESID 153 (Y): CB 39.000 39.000 38.519 0.481 RESID 154 (V): CA 67.300 67.300 67.337 -0.037 RESID 154 (V): CB 32.700 32.700 31.117 1.583 RESID 155 (W): CA 61.300 61.300 61.477 -0.177 RESID 155 (W): CB 28.300 28.300 28.325 -0.025 RESID 156 (R): CA 59.400 59.400 58.778 0.622 RESID 156 (R): CB 30.500 30.500 29.481 1.019 RESID 157 (D): CA 56.400 56.400 56.642 -0.242 RESID 157 (D): CB 41.500 41.500 40.802 0.698 RESID 158 (N): CA 53.900 53.900 53.644 0.256 RESID 158 (N): CB 41.700 41.700 38.647 3.053 RESID 159 (S): CA 60.000 60.000 59.790 0.210 RESID 159 (S): CB 64.300 64.300 61.567 2.733 RESID 160 (G): CA 45.700 45.700 45.349 0.351 RESID 161 (R): CA 56.600 56.600 55.836 0.764 RESID 161 (R): CB 31.100 31.100 31.113 -0.013 RESID 162 (R): CA 56.600 56.600 55.973 0.627 RESID 162 (R): CB 31.000 31.000 30.220 0.780 RESID 163 (G): CA 45.800 45.800 44.708 1.092 RESID 164 (G): CA 45.700 45.700 44.908 0.792 RESID 165 (S): CA 58.800 58.800 57.931 0.869 RESID 165 (S): CB 64.400 64.400 64.374 0.026 RESID 166 (R): CA 56.600 56.600 55.269 1.331 RESID 166 (R): CB 31.100 31.100 31.578 -0.478 RESID 167 (L): CA 55.700 55.700 53.717 1.983 RESID 167 (L): CB 42.800 42.800 43.916 -1.116 RESID 168 (A): CA 52.600 52.600 52.089 0.511 RESID 168 (A): CB 19.700 19.700 18.927 0.773 N HA C CA CB H RESID 3 (E): ----- ----- ----- -0.801 -0.888 ----- RESID 4 (S): ----- ----- ----- 5.773 -1.744 ----- RESID 5 (W): ----- ----- ----- 2.247 0.158 ----- RESID 6 (V): ----- ----- ----- 2.420 -1.228 ----- RESID 7 (P): ----- ----- ----- 1.068 0.645 ----- RESID 8 (A): ----- ----- ----- 0.611 0.103 ----- RESID 9 (V): ----- ----- ----- 0.153 1.169 ----- RESID 10 (G): ----- ----- ----- 0.940 ----- ----- RESID 11 (L): ----- ----- ----- 0.710 -1.111 ----- RESID 12 (T): ----- ----- ----- 3.836 0.002 ----- RESID 13 (L): ----- ----- ----- -0.307 1.858 ----- RESID 14 (V): ----- ----- ----- 0.599 2.178 ----- RESID 15 (P): ----- ----- ----- 2.516 1.746 ----- RESID 16 (S): ----- ----- ----- 1.784 0.341 ----- RESID 17 (L): ----- ----- ----- 1.160 -0.576 ----- RESID 18 (G): ----- ----- ----- -1.498 ----- ----- RESID 19 (G): ----- ----- ----- 1.297 ----- ----- RESID 20 (F): ----- ----- ----- 1.348 -0.555 ----- RESID 21 (M): ----- ----- ----- 1.210 0.323 ----- RESID 22 (G): ----- ----- ----- 2.133 ----- ----- RESID 23 (A): ----- ----- ----- 0.830 0.141 ----- RESID 24 (Y): ----- ----- ----- 1.532 1.115 ----- RESID 25 (F): ----- ----- ----- -0.606 0.796 ----- RESID 26 (V): ----- ----- ----- -1.264 1.189 ----- RESID 27 (R): ----- ----- ----- -2.224 1.075 ----- RESID 28 (G): ----- ----- ----- 1.633 ----- ----- RESID 29 (E): ----- ----- ----- 0.969 1.433 ----- RESID 30 (G): ----- ----- ----- 1.700 ----- ----- RESID 31 (L): ----- ----- ----- 0.890 0.612 ----- RESID 32 (R): ----- ----- ----- 0.972 0.453 ----- RESID 33 (W): ----- ----- ----- 1.206 -1.477 ----- RESID 34 (Y): ----- ----- ----- -0.611 2.122 ----- RESID 35 (A): ----- ----- ----- 1.380 0.163 ----- RESID 36 (G): ----- ----- ----- 0.055 ----- ----- RESID 37 (L): ----- ----- ----- 2.166 -0.860 ----- RESID 38 (Q): ----- ----- ----- 1.600 0.098 ----- RESID 39 (K): ----- ----- ----- 0.974 -2.322 ----- RESID 40 (P): ----- ----- ----- 0.118 0.627 ----- RESID 41 (S): ----- ----- ----- 1.198 1.128 ----- RESID 42 (W): ----- ----- ----- -2.551 -0.536 ----- RESID 43 (H): ----- ----- ----- 0.913 0.145 ----- RESID 44 (P): ----- ----- ----- -0.916 0.038 ----- RESID 45 (P): ----- ----- ----- -0.621 0.901 ----- RESID 46 (R): ----- ----- ----- 1.436 1.435 ----- RESID 47 (W): ----- ----- ----- -0.626 -0.007 ----- RESID 48 (T): ----- ----- ----- -0.914 0.662 ----- RESID 49 (L): ----- ----- ----- 2.938 0.558 ----- RESID 50 (A): ----- ----- ----- 1.473 0.254 ----- RESID 51 (P): ----- ----- ----- -4.909 1.183 ----- RESID 52 (I): ----- ----- ----- 2.836 1.385 ----- RESID 53 (W): ----- ----- ----- 3.153 2.654 ----- RESID 54 (G): ----- ----- ----- 1.056 ----- ----- RESID 55 (T): ----- ----- ----- 2.380 -1.058 ----- RESID 56 (L): ----- ----- ----- 0.321 0.388 ----- RESID 57 (Y): ----- ----- ----- 0.803 1.316 ----- RESID 58 (S): ----- ----- ----- 0.432 0.429 ----- RESID 59 (A): ----- ----- ----- 1.175 0.340 ----- RESID 60 (M): ----- ----- ----- -0.478 -0.443 ----- RESID 61 (G): ----- ----- ----- 0.725 ----- ----- RESID 62 (Y): ----- ----- ----- 2.220 0.530 ----- RESID 63 (G): ----- ----- ----- 1.623 ----- ----- RESID 64 (S): ----- ----- ----- 0.773 -0.822 ----- RESID 65 (Y): ----- ----- ----- 0.449 -0.728 ----- RESID 66 (I): ----- ----- ----- 1.502 -0.460 ----- RESID 67 (V): ----- ----- ----- 1.916 0.037 ----- RESID 68 (W): ----- ----- ----- 5.105 1.702 ----- RESID 69 (K): ----- ----- ----- 0.911 0.825 ----- RESID 70 (E): ----- ----- ----- 0.179 -0.014 ----- RESID 71 (L): ----- ----- ----- -0.205 -0.297 ----- RESID 72 (G): ----- ----- ----- 1.056 ----- ----- RESID 73 (G): ----- ----- ----- -2.132 ----- ----- RESID 74 (F): ----- ----- ----- -0.714 -1.981 ----- RESID 75 (T): ----- ----- ----- 0.848 2.132 ----- RESID 76 (E): ----- ----- ----- 0.935 0.160 ----- RESID 77 (D): ----- ----- ----- 0.700 0.687 ----- RESID 78 (A): ----- ----- ----- -1.183 0.650 ----- RESID 79 (M): ----- ----- ----- 1.341 0.863 ----- RESID 80 (V): ----- ----- ----- 0.302 0.409 ----- RESID 81 (P): ----- ----- ----- 1.169 0.484 ----- RESID 82 (L): ----- ----- ----- -1.467 -0.265 ----- RESID 83 (G): ----- ----- ----- 1.187 ----- ----- RESID 84 (L): ----- ----- ----- 1.577 0.383 ----- RESID 85 (Y): ----- ----- ----- 0.410 1.286 ----- RESID 86 (T): ----- ----- ----- 1.426 -0.596 ----- RESID 87 (G): ----- ----- ----- 0.980 ----- ----- RESID 88 (Q): ----- ----- ----- 0.413 0.780 ----- RESID 89 (L): ----- ----- ----- 0.439 0.847 ----- RESID 90 (A): ----- ----- ----- 0.360 -0.417 ----- RESID 91 (L): ----- ----- ----- 0.188 0.605 ----- RESID 92 (N): ----- ----- ----- 3.716 -0.027 ----- RESID 93 (W): ----- ----- ----- 1.051 0.073 ----- RESID 94 (A): ----- ----- ----- 1.155 1.990 ----- RESID 95 (W): ----- ----- ----- 8.911 0.700 ----- RESID 97 (P): ----- ----- ----- 2.388 1.007 ----- RESID 98 (I): ----- ----- ----- 4.742 2.739 ----- RESID 99 (F): ----- ----- ----- 0.318 1.321 ----- RESID 100 (F): ----- ----- ----- 3.132 0.645 ----- RESID 101 (G): ----- ----- ----- 2.332 ----- ----- RESID 102 (A): ----- ----- ----- -0.807 1.096 ----- RESID 103 (R): ----- ----- ----- -0.443 0.930 ----- RESID 104 (Q): ----- ----- ----- -0.767 -1.966 ----- RESID 105 (M): ----- ----- ----- 4.322 5.006 ----- RESID 106 (G): ----- ----- ----- 0.584 ----- ----- RESID 107 (W): ----- ----- ----- 2.561 2.954 ----- RESID 108 (A): ----- ----- ----- 1.635 1.334 ----- RESID 109 (L): ----- ----- ----- 1.200 0.700 ----- RESID 110 (A): ----- ----- ----- 0.746 1.542 ----- RESID 111 (D): ----- ----- ----- 1.943 -1.379 ----- RESID 112 (L): ----- ----- ----- 1.177 0.671 ----- RESID 113 (L): ----- ----- ----- 0.339 0.153 ----- RESID 114 (L): ----- ----- ----- 0.590 1.428 ----- RESID 115 (V): ----- ----- ----- 0.852 1.383 ----- RESID 116 (S): ----- ----- ----- 2.096 -0.149 ----- RESID 117 (G): ----- ----- ----- 0.967 ----- ----- RESID 118 (V): ----- ----- ----- 2.405 0.164 ----- RESID 119 (A): ----- ----- ----- 1.090 -0.102 ----- RESID 120 (T): ----- ----- ----- 3.328 -0.725 ----- RESID 121 (A): ----- ----- ----- 1.004 -0.018 ----- RESID 122 (T): ----- ----- ----- 2.772 0.184 ----- RESID 123 (T): ----- ----- ----- 2.847 0.052 ----- RESID 124 (L): ----- ----- ----- 2.215 0.871 ----- RESID 125 (A): ----- ----- ----- 1.266 0.363 ----- RESID 126 (W): ----- ----- ----- 2.710 0.554 ----- RESID 127 (H): ----- ----- ----- 3.344 1.317 ----- RESID 128 (R): ----- ----- ----- -0.250 0.616 ----- RESID 129 (V): ----- ----- ----- -0.740 1.535 ----- RESID 130 (S): ----- ----- ----- -0.143 -0.496 ----- RESID 131 (P): ----- ----- ----- -1.100 1.522 ----- RESID 132 (P): ----- ----- ----- 1.953 1.439 ----- RESID 133 (A): ----- ----- ----- 0.386 1.177 ----- RESID 134 (A): ----- ----- ----- 1.558 0.716 ----- RESID 135 (R): ----- ----- ----- 0.392 0.113 ----- RESID 136 (L): ----- ----- ----- 0.562 -1.198 ----- RESID 137 (L): ----- ----- ----- -1.247 -0.661 ----- RESID 138 (Y): ----- ----- ----- -2.236 7.137 ----- RESID 139 (P): ----- ----- ----- 1.708 0.775 ----- RESID 140 (Y): ----- ----- ----- 0.629 0.378 ----- RESID 141 (L): ----- ----- ----- 1.252 1.578 ----- RESID 142 (A): ----- ----- ----- 0.444 0.373 ----- RESID 143 (W): ----- ----- ----- 0.689 0.797 ----- RESID 144 (L): ----- ----- ----- 0.556 0.662 ----- RESID 145 (A): ----- ----- ----- 1.508 -0.252 ----- RESID 146 (F): ----- ----- ----- 0.426 0.321 ----- RESID 147 (A): ----- ----- ----- -0.148 0.207 ----- RESID 148 (T): ----- ----- ----- 1.387 -0.081 ----- RESID 149 (V): ----- ----- ----- 1.900 0.612 ----- RESID 150 (L): ----- ----- ----- 0.710 0.203 ----- RESID 151 (N): ----- ----- ----- 0.056 3.014 ----- RESID 152 (Y): ----- ----- ----- 1.323 -0.294 ----- RESID 153 (Y): ----- ----- ----- 2.242 0.481 ----- RESID 154 (V): ----- ----- ----- -0.037 1.583 ----- RESID 155 (W): ----- ----- ----- -0.177 -0.025 ----- RESID 156 (R): ----- ----- ----- 0.622 1.019 ----- RESID 157 (D): ----- ----- ----- -0.242 0.698 ----- RESID 158 (N): ----- ----- ----- 0.256 3.053 ----- RESID 159 (S): ----- ----- ----- 0.210 2.733 ----- RESID 160 (G): ----- ----- ----- 0.351 ----- ----- RESID 161 (R): ----- ----- ----- 0.764 -0.013 ----- RESID 162 (R): ----- ----- ----- 0.627 0.780 ----- RESID 163 (G): ----- ----- ----- 1.092 ----- ----- RESID 164 (G): ----- ----- ----- 0.792 ----- ----- RESID 165 (S): ----- ----- ----- 0.869 0.026 ----- RESID 166 (R): ----- ----- ----- 1.331 -0.478 ----- RESID 167 (L): ----- ----- ----- 1.983 -1.116 ----- RESID 168 (A): ----- ----- ----- 0.511 0.773 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.888 ppm Count: 166 Average Difference: -0.929 +/- 1.649 ppm DATA CS_STAT_INFO CB RMS: 1.310 ppm Count: 146 Average Difference: -0.554 +/- 1.192 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 55.800 55.800 62.650 -6.850 RESID 2 (P): CB 33.900 33.900 32.561 1.339 RESID 3 (E): CA 56.800 56.800 57.862 -1.062 RESID 3 (E): CB 28.900 28.900 30.079 -1.179 RESID 4 (S): CA 63.600 63.600 58.782 4.819 RESID 4 (S): CB 62.300 62.300 62.743 -0.443 RESID 5 (W): CA 59.000 59.000 57.740 1.260 RESID 5 (W): CB 30.100 30.100 30.046 0.054 RESID 6 (V): CA 69.400 69.400 67.427 1.972 RESID 6 (V): CB 29.400 29.400 29.672 -0.272 RESID 7 (P): CA 66.500 66.500 66.297 0.203 RESID 7 (P): CB 31.100 31.100 30.074 1.026 RESID 8 (A): CA 55.600 55.600 55.332 0.268 RESID 8 (A): CB 18.400 18.400 18.382 0.018 RESID 9 (V): CA 66.800 66.800 66.779 0.021 RESID 9 (V): CB 32.400 32.400 31.198 1.202 RESID 10 (G): CA 48.300 48.300 47.317 0.983 RESID 11 (L): CA 58.600 58.600 57.655 0.945 RESID 11 (L): CB 40.400 40.400 41.670 -1.270 RESID 12 (T): CA 68.500 68.500 64.154 4.346 RESID 12 (T): CB 68.600 68.600 69.176 -0.576 RESID 13 (L): CA 56.800 56.800 56.622 0.178 RESID 13 (L): CB 44.000 44.000 41.794 2.206 RESID 14 (V): CA 69.100 69.100 68.451 0.649 RESID 14 (V): CB 31.100 31.100 28.403 2.697 RESID 15 (P): CA 67.500 67.500 65.246 2.254 RESID 15 (P): CB 32.300 32.300 29.937 2.363 RESID 16 (S): CA 62.900 62.900 60.464 2.436 RESID 16 (S): CB 63.500 63.500 62.964 0.536 RESID 17 (L): CA 58.800 58.800 58.167 0.633 RESID 17 (L): CB 41.400 41.400 41.577 -0.177 RESID 18 (G): CA 45.200 45.200 47.089 -1.889 RESID 19 (G): CA 47.500 47.500 46.206 1.294 RESID 20 (F): CA 62.200 62.200 60.782 1.418 RESID 20 (F): CB 39.000 39.000 39.700 -0.700 RESID 21 (M): CA 59.200 59.200 56.302 2.898 RESID 21 (M): CB 32.900 32.900 32.259 0.641 RESID 22 (G): CA 48.200 48.200 45.887 2.313 RESID 23 (A): CA 55.100 55.100 54.132 0.968 RESID 23 (A): CB 18.700 18.700 18.560 0.140 RESID 24 (Y): CA 62.200 62.200 61.217 0.983 RESID 24 (Y): CB 39.000 39.000 37.999 1.001 RESID 25 (F): CA 60.600 60.600 61.896 -1.296 RESID 25 (F): CB 40.100 40.100 39.600 0.500 RESID 26 (V): CA 63.700 63.700 65.418 -1.718 RESID 26 (V): CB 32.300 32.300 31.628 0.672 RESID 27 (R): CA 57.300 57.300 57.563 -0.263 RESID 27 (R): CB 31.200 31.200 30.538 0.662 RESID 28 (G): CA 46.900 46.900 45.541 1.359 RESID 29 (E): CA 59.500 59.500 57.619 1.881 RESID 29 (E): CB 30.200 30.200 29.470 0.731 RESID 30 (G): CA 48.700 48.700 47.621 1.079 RESID 31 (L): CA 58.400 58.400 57.203 1.197 RESID 31 (L): CB 42.200 42.200 41.454 0.746 RESID 32 (R): CA 60.200 60.200 58.974 1.226 RESID 32 (R): CB 30.600 30.600 30.419 0.181 RESID 33 (W): CA 61.000 61.000 61.808 -0.808 RESID 33 (W): CB 27.900 27.900 29.057 -1.157 RESID 34 (Y): CA 61.000 61.000 61.131 -0.131 RESID 34 (Y): CB 40.300 40.300 38.218 2.082 RESID 35 (A): CA 55.300 55.300 53.861 1.439 RESID 35 (A): CB 18.600 18.600 18.630 -0.030 RESID 36 (G): CA 45.500 45.500 45.341 0.159 RESID 37 (L): CA 54.500 54.500 52.638 1.862 RESID 37 (L): CB 41.700 41.700 42.470 -0.770 RESID 38 (Q): CA 57.100 57.100 55.380 1.720 RESID 38 (Q): CB 28.700 28.700 28.397 0.303 RESID 39 (K): CA 53.700 53.700 53.134 0.566 RESID 39 (K): CB 32.800 32.800 34.962 -2.162 RESID 40 (P): CA 62.300 62.300 62.992 -0.692 RESID 40 (P): CB 31.600 31.600 30.969 0.631 RESID 41 (S): CA 61.200 61.200 59.675 1.525 RESID 41 (S): CB 63.700 63.700 62.572 1.128 RESID 42 (W): CA 53.600 53.600 56.269 -2.669 RESID 42 (W): CB 27.800 27.800 29.004 -1.204 RESID 43 (H): CA 56.200 56.200 52.656 3.544 RESID 43 (H): CB 29.600 29.600 27.658 1.942 RESID 44 (P): CA 61.900 61.900 63.084 -1.184 RESID 44 (P): CB 31.300 31.300 31.522 -0.222 RESID 45 (P): CA 62.700 62.700 62.178 0.521 RESID 45 (P): CB 33.300 33.300 32.857 0.443 RESID 46 (R): CA 60.700 60.700 59.336 1.364 RESID 46 (R): CB 30.500 30.500 29.361 1.139 RESID 47 (W): CA 58.900 58.900 59.738 -0.838 RESID 47 (W): CB 28.500 28.500 28.351 0.149 RESID 48 (T): CA 63.800 63.800 64.181 -0.381 RESID 48 (T): CB 70.000 70.000 69.265 0.735 RESID 49 (L): CA 59.200 59.200 55.749 3.451 RESID 49 (L): CB 42.100 42.100 41.296 0.804 RESID 50 (A): CA 57.100 57.100 56.269 0.831 RESID 50 (A): CB 16.000 16.000 16.250 -0.250 RESID 51 (P): CA 59.300 59.300 64.549 -5.249 RESID 51 (P): CB 31.100 31.100 30.321 0.779 RESID 52 (I): CA 66.900 66.900 64.289 2.611 RESID 52 (I): CB 37.800 37.800 36.013 1.787 RESID 53 (W): CA 62.200 62.200 58.274 3.926 RESID 53 (W): CB 30.500 30.500 29.070 1.430 RESID 54 (G): CA 48.200 48.200 47.238 0.962 RESID 55 (T): CA 68.700 68.700 67.248 1.452 RESID 55 (T): CB 67.800 67.800 68.917 -1.117 RESID 56 (L): CA 58.700 58.700 57.838 0.862 RESID 56 (L): CB 42.000 42.000 41.333 0.667 RESID 57 (Y): CA 60.100 60.100 59.576 0.524 RESID 57 (Y): CB 38.600 38.600 37.571 1.029 RESID 58 (S): CA 62.800 62.800 61.782 1.018 RESID 58 (S): CB 63.200 63.200 62.712 0.488 RESID 59 (A): CA 56.200 56.200 54.939 1.261 RESID 59 (A): CB 18.500 18.500 18.121 0.379 RESID 60 (M): CA 59.400 59.400 59.681 -0.281 RESID 60 (M): CB 32.300 32.300 32.794 -0.494 RESID 61 (G): CA 48.400 48.400 47.530 0.870 RESID 62 (Y): CA 62.500 62.500 59.926 2.574 RESID 62 (Y): CB 38.500 38.500 37.906 0.594 RESID 63 (G): CA 48.900 48.900 47.084 1.816 RESID 64 (S): CA 62.400 62.400 61.365 1.035 RESID 64 (S): CB 62.400 62.400 63.286 -0.886 RESID 65 (Y): CA 60.700 60.700 60.719 -0.019 RESID 65 (Y): CB 37.000 37.000 38.131 -1.131 RESID 66 (I): CA 65.600 65.600 64.947 0.653 RESID 66 (I): CB 37.000 37.000 37.697 -0.697 RESID 67 (V): CA 67.900 67.900 66.787 1.113 RESID 67 (V): CB 31.500 31.500 30.484 1.016 RESID 68 (W): CA 62.300 62.300 58.010 4.290 RESID 68 (W): CB 29.300 29.300 28.482 0.818 RESID 69 (K): CA 59.400 59.400 58.440 0.960 RESID 69 (K): CB 32.200 32.200 31.072 1.128 RESID 70 (E): CA 58.800 58.800 58.449 0.351 RESID 70 (E): CB 29.600 29.600 29.638 -0.038 RESID 71 (L): CA 55.300 55.300 55.225 0.075 RESID 71 (L): CB 42.200 42.200 41.705 0.495 RESID 72 (G): CA 45.600 45.600 44.602 0.998 RESID 73 (G): CA 42.900 42.900 44.727 -1.827 RESID 74 (F): CA 57.400 57.400 58.829 -1.429 RESID 74 (F): CB 37.600 37.600 39.701 -2.101 RESID 75 (T): CA 60.300 60.300 59.594 0.705 RESID 75 (T): CB 72.200 72.200 70.122 2.078 RESID 76 (E): CA 60.800 60.800 59.164 1.636 RESID 76 (E): CB 29.600 29.600 29.113 0.486 RESID 77 (D): CA 56.800 56.800 55.470 1.330 RESID 77 (D): CB 41.400 41.400 40.763 0.638 RESID 78 (A): CA 52.800 52.800 54.215 -1.415 RESID 78 (A): CB 20.600 20.600 19.362 1.238 RESID 79 (M): CA 60.700 60.700 59.123 1.577 RESID 79 (M): CB 33.300 33.300 32.370 0.930 RESID 80 (V): CA 68.800 68.800 68.402 0.398 RESID 80 (V): CB 29.400 29.400 29.191 0.209 RESID 81 (P): CA 67.400 67.400 66.265 1.135 RESID 81 (P): CB 32.200 32.200 31.966 0.234 RESID 82 (L): CA 56.800 56.800 58.471 -1.671 RESID 82 (L): CB 41.500 41.500 41.596 -0.096 RESID 83 (G): CA 48.200 48.200 47.295 0.905 RESID 84 (L): CA 59.000 59.000 57.167 1.833 RESID 84 (L): CB 42.100 42.100 41.980 0.120 RESID 85 (Y): CA 61.600 61.600 60.511 1.089 RESID 85 (Y): CB 39.600 39.600 38.038 1.562 RESID 86 (T): CA 68.000 68.000 65.689 2.312 RESID 86 (T): CB 67.800 67.800 68.409 -0.609 RESID 87 (G): CA 47.900 47.900 46.767 1.133 RESID 88 (Q): CA 58.700 58.700 58.430 0.270 RESID 88 (Q): CB 29.100 29.100 28.494 0.606 RESID 89 (L): CA 57.800 57.800 57.419 0.381 RESID 89 (L): CB 41.900 41.900 41.331 0.569 RESID 90 (A): CA 55.600 55.600 55.139 0.461 RESID 90 (A): CB 17.900 17.900 18.253 -0.353 RESID 91 (L): CA 58.000 58.000 57.809 0.192 RESID 91 (L): CB 42.200 42.200 41.532 0.668 RESID 92 (N): CA 59.000 59.000 55.052 3.948 RESID 92 (N): CB 39.300 39.300 39.704 -0.404 RESID 93 (W): CA 57.400 57.400 56.486 0.914 RESID 93 (W): CB 29.700 29.700 29.448 0.252 RESID 94 (A): CA 53.600 53.600 52.812 0.788 RESID 94 (A): CB 18.800 18.800 17.204 1.596 RESID 95 (W): CA 65.900 65.900 56.364 9.536 RESID 95 (W): CB 28.700 28.700 27.817 0.883 RESID 97 (P): CA 67.500 67.500 64.411 3.089 RESID 97 (P): CB 32.100 32.100 30.941 1.159 RESID 98 (I): CA 66.600 66.600 60.695 5.905 RESID 98 (I): CB 39.500 39.500 36.585 2.915 RESID 99 (F): CA 62.300 62.300 61.764 0.536 RESID 99 (F): CB 39.700 39.700 37.877 1.823 RESID 100 (F): CA 61.200 61.200 58.368 2.832 RESID 100 (F): CB 39.400 39.400 37.529 1.871 RESID 101 (G): CA 47.600 47.600 46.410 1.190 RESID 102 (A): CA 52.000 52.000 54.068 -2.068 RESID 102 (A): CB 18.600 18.600 18.120 0.480 RESID 103 (R): CA 55.600 55.600 56.138 -0.538 RESID 103 (R): CB 31.000 31.000 29.848 1.152 RESID 104 (Q): CA 53.300 53.300 53.941 -0.641 RESID 104 (Q): CB 29.200 29.200 31.310 -2.110 RESID 105 (M): CA 60.600 60.600 57.096 3.504 RESID 105 (M): CB 36.100 36.100 31.688 4.412 RESID 106 (G): CA 46.500 46.500 45.684 0.816 RESID 107 (W): CA 59.800 59.800 59.038 0.763 RESID 107 (W): CB 30.200 30.200 27.949 2.251 RESID 108 (A): CA 55.700 55.700 53.775 1.925 RESID 108 (A): CB 19.300 19.300 18.000 1.300 RESID 109 (L): CA 58.700 58.700 57.902 0.798 RESID 109 (L): CB 41.900 41.900 41.083 0.817 RESID 110 (A): CA 56.000 56.000 55.152 0.848 RESID 110 (A): CB 18.700 18.700 17.188 1.512 RESID 111 (D): CA 58.400 58.400 56.154 2.246 RESID 111 (D): CB 38.400 38.400 39.764 -1.364 RESID 112 (L): CA 58.600 58.600 57.588 1.012 RESID 112 (L): CB 41.700 41.700 41.681 0.020 RESID 113 (L): CA 58.900 58.900 58.173 0.727 RESID 113 (L): CB 42.100 42.100 41.742 0.358 RESID 114 (L): CA 58.800 58.800 58.167 0.633 RESID 114 (L): CB 42.100 42.100 40.854 1.246 RESID 115 (V): CA 68.000 68.000 67.337 0.663 RESID 115 (V): CB 32.200 32.200 31.568 0.632 RESID 116 (S): CA 63.900 63.900 60.950 2.950 RESID 116 (S): CB 63.000 63.000 62.639 0.361 RESID 117 (G): CA 48.000 48.000 47.204 0.796 RESID 118 (V): CA 67.200 67.200 64.919 2.281 RESID 118 (V): CB 31.700 31.700 32.063 -0.363 RESID 119 (A): CA 56.600 56.600 55.775 0.825 RESID 119 (A): CB 18.500 18.500 18.385 0.115 RESID 120 (T): CA 69.400 69.400 67.212 2.188 RESID 120 (T): CB 67.600 67.600 68.595 -0.995 RESID 121 (A): CA 56.200 56.200 55.202 0.998 RESID 121 (A): CB 18.200 18.200 18.259 -0.059 RESID 122 (T): CA 68.200 68.200 65.179 3.021 RESID 122 (T): CB 68.400 68.400 67.450 0.950 RESID 123 (T): CA 68.700 68.700 65.937 2.763 RESID 123 (T): CB 68.800 68.800 68.646 0.154 RESID 124 (L): CA 59.000 59.000 57.025 1.975 RESID 124 (L): CB 42.100 42.100 41.154 0.946 RESID 125 (A): CA 55.500 55.500 54.105 1.395 RESID 125 (A): CB 18.800 18.800 18.703 0.097 RESID 126 (W): CA 60.600 60.600 58.711 1.889 RESID 126 (W): CB 29.200 29.200 28.931 0.269 RESID 127 (H): CA 61.900 61.900 58.195 3.705 RESID 127 (H): CB 30.700 30.700 29.541 1.159 RESID 128 (R): CA 58.500 58.500 58.838 -0.338 RESID 128 (R): CB 30.800 30.800 30.259 0.541 RESID 129 (V): CA 63.900 63.900 63.765 0.135 RESID 129 (V): CB 34.200 34.200 32.846 1.353 RESID 130 (S): CA 55.500 55.500 55.877 -0.377 RESID 130 (S): CB 63.400 63.400 63.416 -0.015 RESID 131 (P): CA 63.800 63.800 64.419 -0.619 RESID 131 (P): CB 32.300 32.300 30.548 1.752 RESID 132 (P): CA 67.400 67.400 65.453 1.947 RESID 132 (P): CB 32.400 32.400 30.930 1.470 RESID 133 (A): CA 55.400 55.400 54.767 0.633 RESID 133 (A): CB 19.200 19.200 17.721 1.479 RESID 134 (A): CA 55.800 55.800 54.220 1.580 RESID 134 (A): CB 18.600 18.600 17.836 0.764 RESID 135 (R): CA 58.600 58.600 58.045 0.555 RESID 135 (R): CB 30.500 30.500 30.343 0.157 RESID 136 (L): CA 57.600 57.600 56.785 0.815 RESID 136 (L): CB 41.200 41.200 42.305 -1.105 RESID 137 (L): CA 55.000 55.000 56.034 -1.034 RESID 137 (L): CB 42.200 42.200 42.903 -0.703 RESID 138 (Y): CA 60.500 60.500 62.406 -1.906 RESID 138 (Y): CB 42.700 42.700 35.181 7.519 RESID 139 (P): CA 65.900 65.900 64.473 1.427 RESID 139 (P): CB 31.000 31.000 30.096 0.904 RESID 140 (Y): CA 58.800 58.800 57.438 1.362 RESID 140 (Y): CB 38.200 38.200 37.533 0.667 RESID 141 (L): CA 58.500 58.500 57.694 0.806 RESID 141 (L): CB 41.600 41.600 40.879 0.721 RESID 142 (A): CA 55.600 55.600 55.179 0.421 RESID 142 (A): CB 18.400 18.400 17.842 0.558 RESID 143 (W): CA 60.300 60.300 59.501 0.799 RESID 143 (W): CB 30.300 30.300 29.426 0.874 RESID 144 (L): CA 58.100 58.100 57.192 0.908 RESID 144 (L): CB 41.500 41.500 40.914 0.586 RESID 145 (A): CA 56.200 56.200 54.607 1.593 RESID 145 (A): CB 17.700 17.700 18.025 -0.325 RESID 146 (F): CA 61.100 61.100 61.728 -0.628 RESID 146 (F): CB 39.400 39.400 39.264 0.136 RESID 147 (A): CA 55.100 55.100 55.178 -0.078 RESID 147 (A): CB 17.800 17.800 17.590 0.210 RESID 148 (T): CA 68.400 68.400 66.516 1.884 RESID 148 (T): CB 68.100 68.100 68.615 -0.515 RESID 149 (V): CA 68.000 68.000 65.838 2.162 RESID 149 (V): CB 31.700 31.700 31.359 0.341 RESID 150 (L): CA 59.400 59.400 59.028 0.372 RESID 150 (L): CB 42.100 42.100 41.818 0.282 RESID 151 (N): CA 56.500 56.500 56.271 0.229 RESID 151 (N): CB 40.700 40.700 37.449 3.251 RESID 152 (Y): CA 63.500 63.500 62.143 1.357 RESID 152 (Y): CB 37.900 37.900 38.627 -0.727 RESID 153 (Y): CA 64.000 64.000 62.078 1.922 RESID 153 (Y): CB 39.000 39.000 38.542 0.458 RESID 154 (V): CA 67.300 67.300 66.703 0.597 RESID 154 (V): CB 32.700 32.700 32.002 0.698 RESID 155 (W): CA 61.300 61.300 59.823 1.477 RESID 155 (W): CB 28.300 28.300 29.567 -1.266 RESID 156 (R): CA 59.400 59.400 57.790 1.610 RESID 156 (R): CB 30.500 30.500 30.041 0.459 RESID 157 (D): CA 56.400 56.400 57.190 -0.790 RESID 157 (D): CB 41.500 41.500 40.687 0.813 RESID 158 (N): CA 53.900 53.900 54.485 -0.585 RESID 158 (N): CB 41.700 41.700 38.533 3.167 RESID 159 (S): CA 60.000 60.000 59.400 0.600 RESID 159 (S): CB 64.300 64.300 63.421 0.879 RESID 160 (G): CA 45.700 45.700 44.735 0.965 RESID 161 (R): CA 56.600 56.600 55.103 1.497 RESID 161 (R): CB 31.100 31.100 32.121 -1.021 RESID 162 (R): CA 56.600 56.600 56.196 0.404 RESID 162 (R): CB 31.000 31.000 30.481 0.519 RESID 163 (G): CA 45.800 45.800 44.459 1.341 RESID 164 (G): CA 45.700 45.700 45.509 0.191 RESID 165 (S): CA 58.800 58.800 58.703 0.097 RESID 165 (S): CB 64.400 64.400 63.535 0.865 RESID 166 (R): CA 56.600 56.600 55.864 0.736 RESID 166 (R): CB 31.100 31.100 31.504 -0.404 RESID 167 (L): CA 55.700 55.700 53.555 2.145 RESID 167 (L): CB 42.800 42.800 42.635 0.165 RESID 168 (A): CA 52.600 52.600 51.894 0.706 RESID 168 (A): CB 19.700 19.700 20.434 -0.734 N HA C CA CB H RESID 3 (E): ----- ----- ----- -1.062 -1.179 ----- RESID 4 (S): ----- ----- ----- 4.819 -0.443 ----- RESID 5 (W): ----- ----- ----- 1.260 0.054 ----- RESID 6 (V): ----- ----- ----- 1.972 -0.272 ----- RESID 7 (P): ----- ----- ----- 0.203 1.026 ----- RESID 8 (A): ----- ----- ----- 0.268 0.018 ----- RESID 9 (V): ----- ----- ----- 0.021 1.202 ----- RESID 10 (G): ----- ----- ----- 0.983 ----- ----- RESID 11 (L): ----- ----- ----- 0.945 -1.270 ----- RESID 12 (T): ----- ----- ----- 4.346 -0.576 ----- RESID 13 (L): ----- ----- ----- 0.178 2.206 ----- RESID 14 (V): ----- ----- ----- 0.649 2.697 ----- RESID 15 (P): ----- ----- ----- 2.254 2.363 ----- RESID 16 (S): ----- ----- ----- 2.436 0.536 ----- RESID 17 (L): ----- ----- ----- 0.633 -0.177 ----- RESID 18 (G): ----- ----- ----- -1.889 ----- ----- RESID 19 (G): ----- ----- ----- 1.294 ----- ----- RESID 20 (F): ----- ----- ----- 1.418 -0.700 ----- RESID 21 (M): ----- ----- ----- 2.898 0.641 ----- RESID 22 (G): ----- ----- ----- 2.313 ----- ----- RESID 23 (A): ----- ----- ----- 0.968 0.140 ----- RESID 24 (Y): ----- ----- ----- 0.983 1.001 ----- RESID 25 (F): ----- ----- ----- -1.296 0.500 ----- RESID 26 (V): ----- ----- ----- -1.718 0.672 ----- RESID 27 (R): ----- ----- ----- -0.263 0.662 ----- RESID 28 (G): ----- ----- ----- 1.359 ----- ----- RESID 29 (E): ----- ----- ----- 1.881 0.731 ----- RESID 30 (G): ----- ----- ----- 1.079 ----- ----- RESID 31 (L): ----- ----- ----- 1.197 0.746 ----- RESID 32 (R): ----- ----- ----- 1.226 0.181 ----- RESID 33 (W): ----- ----- ----- -0.808 -1.157 ----- RESID 34 (Y): ----- ----- ----- -0.131 2.082 ----- RESID 35 (A): ----- ----- ----- 1.439 -0.030 ----- RESID 36 (G): ----- ----- ----- 0.159 ----- ----- RESID 37 (L): ----- ----- ----- 1.862 -0.770 ----- RESID 38 (Q): ----- ----- ----- 1.720 0.303 ----- RESID 39 (K): ----- ----- ----- 0.566 -2.162 ----- RESID 40 (P): ----- ----- ----- -0.692 0.631 ----- RESID 41 (S): ----- ----- ----- 1.525 1.128 ----- RESID 42 (W): ----- ----- ----- -2.669 -1.204 ----- RESID 43 (H): ----- ----- ----- 3.544 1.942 ----- RESID 44 (P): ----- ----- ----- -1.184 -0.222 ----- RESID 45 (P): ----- ----- ----- 0.521 0.443 ----- RESID 46 (R): ----- ----- ----- 1.364 1.139 ----- RESID 47 (W): ----- ----- ----- -0.838 0.149 ----- RESID 48 (T): ----- ----- ----- -0.381 0.735 ----- RESID 49 (L): ----- ----- ----- 3.451 0.804 ----- RESID 50 (A): ----- ----- ----- 0.831 -0.250 ----- RESID 51 (P): ----- ----- ----- -5.249 0.779 ----- RESID 52 (I): ----- ----- ----- 2.611 1.787 ----- RESID 53 (W): ----- ----- ----- 3.926 1.430 ----- RESID 54 (G): ----- ----- ----- 0.962 ----- ----- RESID 55 (T): ----- ----- ----- 1.452 -1.117 ----- RESID 56 (L): ----- ----- ----- 0.862 0.667 ----- RESID 57 (Y): ----- ----- ----- 0.524 1.029 ----- RESID 58 (S): ----- ----- ----- 1.018 0.488 ----- RESID 59 (A): ----- ----- ----- 1.261 0.379 ----- RESID 60 (M): ----- ----- ----- -0.281 -0.494 ----- RESID 61 (G): ----- ----- ----- 0.870 ----- ----- RESID 62 (Y): ----- ----- ----- 2.574 0.594 ----- RESID 63 (G): ----- ----- ----- 1.816 ----- ----- RESID 64 (S): ----- ----- ----- 1.035 -0.886 ----- RESID 65 (Y): ----- ----- ----- -0.019 -1.131 ----- RESID 66 (I): ----- ----- ----- 0.653 -0.697 ----- RESID 67 (V): ----- ----- ----- 1.113 1.016 ----- RESID 68 (W): ----- ----- ----- 4.290 0.818 ----- RESID 69 (K): ----- ----- ----- 0.960 1.128 ----- RESID 70 (E): ----- ----- ----- 0.351 -0.038 ----- RESID 71 (L): ----- ----- ----- 0.075 0.495 ----- RESID 72 (G): ----- ----- ----- 0.998 ----- ----- RESID 73 (G): ----- ----- ----- -1.827 ----- ----- RESID 74 (F): ----- ----- ----- -1.429 -2.101 ----- RESID 75 (T): ----- ----- ----- 0.705 2.078 ----- RESID 76 (E): ----- ----- ----- 1.636 0.486 ----- RESID 77 (D): ----- ----- ----- 1.330 0.638 ----- RESID 78 (A): ----- ----- ----- -1.415 1.238 ----- RESID 79 (M): ----- ----- ----- 1.577 0.930 ----- RESID 80 (V): ----- ----- ----- 0.398 0.209 ----- RESID 81 (P): ----- ----- ----- 1.135 0.234 ----- RESID 82 (L): ----- ----- ----- -1.671 -0.096 ----- RESID 83 (G): ----- ----- ----- 0.905 ----- ----- RESID 84 (L): ----- ----- ----- 1.833 0.120 ----- RESID 85 (Y): ----- ----- ----- 1.089 1.562 ----- RESID 86 (T): ----- ----- ----- 2.312 -0.609 ----- RESID 87 (G): ----- ----- ----- 1.133 ----- ----- RESID 88 (Q): ----- ----- ----- 0.270 0.606 ----- RESID 89 (L): ----- ----- ----- 0.381 0.569 ----- RESID 90 (A): ----- ----- ----- 0.461 -0.353 ----- RESID 91 (L): ----- ----- ----- 0.192 0.668 ----- RESID 92 (N): ----- ----- ----- 3.948 -0.404 ----- RESID 93 (W): ----- ----- ----- 0.914 0.252 ----- RESID 94 (A): ----- ----- ----- 0.788 1.596 ----- RESID 95 (W): ----- ----- ----- 9.536 0.883 ----- RESID 97 (P): ----- ----- ----- 3.089 1.159 ----- RESID 98 (I): ----- ----- ----- 5.905 2.915 ----- RESID 99 (F): ----- ----- ----- 0.536 1.823 ----- RESID 100 (F): ----- ----- ----- 2.832 1.871 ----- RESID 101 (G): ----- ----- ----- 1.190 ----- ----- RESID 102 (A): ----- ----- ----- -2.068 0.480 ----- RESID 103 (R): ----- ----- ----- -0.538 1.152 ----- RESID 104 (Q): ----- ----- ----- -0.641 -2.110 ----- RESID 105 (M): ----- ----- ----- 3.504 4.412 ----- RESID 106 (G): ----- ----- ----- 0.816 ----- ----- RESID 107 (W): ----- ----- ----- 0.763 2.251 ----- RESID 108 (A): ----- ----- ----- 1.925 1.300 ----- RESID 109 (L): ----- ----- ----- 0.798 0.817 ----- RESID 110 (A): ----- ----- ----- 0.848 1.512 ----- RESID 111 (D): ----- ----- ----- 2.246 -1.364 ----- RESID 112 (L): ----- ----- ----- 1.012 0.020 ----- RESID 113 (L): ----- ----- ----- 0.727 0.358 ----- RESID 114 (L): ----- ----- ----- 0.633 1.246 ----- RESID 115 (V): ----- ----- ----- 0.663 0.632 ----- RESID 116 (S): ----- ----- ----- 2.950 0.361 ----- RESID 117 (G): ----- ----- ----- 0.796 ----- ----- RESID 118 (V): ----- ----- ----- 2.281 -0.363 ----- RESID 119 (A): ----- ----- ----- 0.825 0.115 ----- RESID 120 (T): ----- ----- ----- 2.188 -0.995 ----- RESID 121 (A): ----- ----- ----- 0.998 -0.059 ----- RESID 122 (T): ----- ----- ----- 3.021 0.950 ----- RESID 123 (T): ----- ----- ----- 2.763 0.154 ----- RESID 124 (L): ----- ----- ----- 1.975 0.946 ----- RESID 125 (A): ----- ----- ----- 1.395 0.097 ----- RESID 126 (W): ----- ----- ----- 1.889 0.269 ----- RESID 127 (H): ----- ----- ----- 3.705 1.159 ----- RESID 128 (R): ----- ----- ----- -0.338 0.541 ----- RESID 129 (V): ----- ----- ----- 0.135 1.353 ----- RESID 130 (S): ----- ----- ----- -0.377 -0.015 ----- RESID 131 (P): ----- ----- ----- -0.619 1.752 ----- RESID 132 (P): ----- ----- ----- 1.947 1.470 ----- RESID 133 (A): ----- ----- ----- 0.633 1.479 ----- RESID 134 (A): ----- ----- ----- 1.580 0.764 ----- RESID 135 (R): ----- ----- ----- 0.555 0.157 ----- RESID 136 (L): ----- ----- ----- 0.815 -1.105 ----- RESID 137 (L): ----- ----- ----- -1.034 -0.703 ----- RESID 138 (Y): ----- ----- ----- -1.906 7.519 ----- RESID 139 (P): ----- ----- ----- 1.427 0.904 ----- RESID 140 (Y): ----- ----- ----- 1.362 0.667 ----- RESID 141 (L): ----- ----- ----- 0.806 0.721 ----- RESID 142 (A): ----- ----- ----- 0.421 0.558 ----- RESID 143 (W): ----- ----- ----- 0.799 0.874 ----- RESID 144 (L): ----- ----- ----- 0.908 0.586 ----- RESID 145 (A): ----- ----- ----- 1.593 -0.325 ----- RESID 146 (F): ----- ----- ----- -0.628 0.136 ----- RESID 147 (A): ----- ----- ----- -0.078 0.210 ----- RESID 148 (T): ----- ----- ----- 1.884 -0.515 ----- RESID 149 (V): ----- ----- ----- 2.162 0.341 ----- RESID 150 (L): ----- ----- ----- 0.372 0.282 ----- RESID 151 (N): ----- ----- ----- 0.229 3.251 ----- RESID 152 (Y): ----- ----- ----- 1.357 -0.727 ----- RESID 153 (Y): ----- ----- ----- 1.922 0.458 ----- RESID 154 (V): ----- ----- ----- 0.597 0.698 ----- RESID 155 (W): ----- ----- ----- 1.477 -1.266 ----- RESID 156 (R): ----- ----- ----- 1.610 0.459 ----- RESID 157 (D): ----- ----- ----- -0.790 0.813 ----- RESID 158 (N): ----- ----- ----- -0.585 3.167 ----- RESID 159 (S): ----- ----- ----- 0.600 0.879 ----- RESID 160 (G): ----- ----- ----- 0.965 ----- ----- RESID 161 (R): ----- ----- ----- 1.497 -1.021 ----- RESID 162 (R): ----- ----- ----- 0.404 0.519 ----- RESID 163 (G): ----- ----- ----- 1.341 ----- ----- RESID 164 (G): ----- ----- ----- 0.191 ----- ----- RESID 165 (S): ----- ----- ----- 0.097 0.865 ----- RESID 166 (R): ----- ----- ----- 0.736 -0.404 ----- RESID 167 (L): ----- ----- ----- 2.145 0.165 ----- RESID 168 (A): ----- ----- ----- 0.706 -0.734 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.940 ppm Count: 166 Average Difference: -0.944 +/- 1.700 ppm DATA CS_STAT_INFO CB RMS: 1.298 ppm Count: 146 Average Difference: -0.523 +/- 1.193 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 55.800 55.800 63.861 -8.061 RESID 2 (P): CB 33.900 33.900 32.498 1.402 RESID 3 (E): CA 56.800 56.800 56.525 0.275 RESID 3 (E): CB 28.900 28.900 30.680 -1.780 RESID 4 (S): CA 63.600 63.600 57.969 5.631 RESID 4 (S): CB 62.300 62.300 63.448 -1.148 RESID 5 (W): CA 59.000 59.000 56.757 2.243 RESID 5 (W): CB 30.100 30.100 30.222 -0.122 RESID 6 (V): CA 69.400 69.400 67.009 2.391 RESID 6 (V): CB 29.400 29.400 29.862 -0.462 RESID 7 (P): CA 66.500 66.500 65.850 0.650 RESID 7 (P): CB 31.100 31.100 30.443 0.657 RESID 8 (A): CA 55.600 55.600 54.850 0.750 RESID 8 (A): CB 18.400 18.400 18.276 0.124 RESID 9 (V): CA 66.800 66.800 66.291 0.509 RESID 9 (V): CB 32.400 32.400 31.799 0.601 RESID 10 (G): CA 48.300 48.300 47.319 0.981 RESID 11 (L): CA 58.600 58.600 57.021 1.579 RESID 11 (L): CB 40.400 40.400 42.084 -1.684 RESID 12 (T): CA 68.500 68.500 63.864 4.636 RESID 12 (T): CB 68.600 68.600 69.036 -0.436 RESID 13 (L): CA 56.800 56.800 56.982 -0.182 RESID 13 (L): CB 44.000 44.000 41.875 2.125 RESID 14 (V): CA 69.100 69.100 68.527 0.573 RESID 14 (V): CB 31.100 31.100 28.780 2.320 RESID 15 (P): CA 67.500 67.500 65.122 2.378 RESID 15 (P): CB 32.300 32.300 30.053 2.247 RESID 16 (S): CA 62.900 62.900 60.260 2.640 RESID 16 (S): CB 63.500 63.500 62.998 0.502 RESID 17 (L): CA 58.800 58.800 57.669 1.131 RESID 17 (L): CB 41.400 41.400 41.921 -0.521 RESID 18 (G): CA 45.200 45.200 46.614 -1.414 RESID 19 (G): CA 47.500 47.500 46.566 0.934 RESID 20 (F): CA 62.200 62.200 61.085 1.115 RESID 20 (F): CB 39.000 39.000 39.934 -0.934 RESID 21 (M): CA 59.200 59.200 58.437 0.763 RESID 21 (M): CB 32.900 32.900 32.577 0.323 RESID 22 (G): CA 48.200 48.200 45.995 2.205 RESID 23 (A): CA 55.100 55.100 54.268 0.832 RESID 23 (A): CB 18.700 18.700 18.358 0.342 RESID 24 (Y): CA 62.200 62.200 61.372 0.828 RESID 24 (Y): CB 39.000 39.000 38.141 0.860 RESID 25 (F): CA 60.600 60.600 61.555 -0.955 RESID 25 (F): CB 40.100 40.100 39.308 0.792 RESID 26 (V): CA 63.700 63.700 64.661 -0.961 RESID 26 (V): CB 32.300 32.300 31.098 1.202 RESID 27 (R): CA 57.300 57.300 59.469 -2.169 RESID 27 (R): CB 31.200 31.200 29.731 1.469 RESID 28 (G): CA 46.900 46.900 45.430 1.470 RESID 29 (E): CA 59.500 59.500 59.274 0.226 RESID 29 (E): CB 30.200 30.200 28.364 1.836 RESID 30 (G): CA 48.700 48.700 46.567 2.133 RESID 31 (L): CA 58.400 58.400 57.553 0.847 RESID 31 (L): CB 42.200 42.200 41.606 0.594 RESID 32 (R): CA 60.200 60.200 59.277 0.923 RESID 32 (R): CB 30.600 30.600 30.267 0.333 RESID 33 (W): CA 61.000 61.000 59.805 1.195 RESID 33 (W): CB 27.900 27.900 29.451 -1.551 RESID 34 (Y): CA 61.000 61.000 61.483 -0.483 RESID 34 (Y): CB 40.300 40.300 38.245 2.055 RESID 35 (A): CA 55.300 55.300 53.980 1.320 RESID 35 (A): CB 18.600 18.600 18.578 0.022 RESID 36 (G): CA 45.500 45.500 45.307 0.193 RESID 37 (L): CA 54.500 54.500 52.691 1.809 RESID 37 (L): CB 41.700 41.700 42.756 -1.056 RESID 38 (Q): CA 57.100 57.100 56.060 1.040 RESID 38 (Q): CB 28.700 28.700 28.054 0.646 RESID 39 (K): CA 53.700 53.700 53.136 0.564 RESID 39 (K): CB 32.800 32.800 35.201 -2.401 RESID 40 (P): CA 62.300 62.300 63.561 -1.261 RESID 40 (P): CB 31.600 31.600 31.670 -0.070 RESID 41 (S): CA 61.200 61.200 60.266 0.934 RESID 41 (S): CB 63.700 63.700 61.707 1.993 RESID 42 (W): CA 53.600 53.600 56.133 -2.533 RESID 42 (W): CB 27.800 27.800 28.719 -0.919 RESID 43 (H): CA 56.200 56.200 55.777 0.423 RESID 43 (H): CB 29.600 29.600 29.075 0.525 RESID 44 (P): CA 61.900 61.900 62.812 -0.912 RESID 44 (P): CB 31.300 31.300 31.115 0.185 RESID 45 (P): CA 62.700 62.700 63.634 -0.934 RESID 45 (P): CB 33.300 33.300 32.399 0.901 RESID 46 (R): CA 60.700 60.700 59.125 1.575 RESID 46 (R): CB 30.500 30.500 29.252 1.248 RESID 47 (W): CA 58.900 58.900 58.961 -0.061 RESID 47 (W): CB 28.500 28.500 27.912 0.588 RESID 48 (T): CA 63.800 63.800 64.116 -0.316 RESID 48 (T): CB 70.000 70.000 69.060 0.940 RESID 49 (L): CA 59.200 59.200 56.049 3.151 RESID 49 (L): CB 42.100 42.100 41.918 0.182 RESID 50 (A): CA 57.100 57.100 56.247 0.853 RESID 50 (A): CB 16.000 16.000 16.270 -0.270 RESID 51 (P): CA 59.300 59.300 64.510 -5.210 RESID 51 (P): CB 31.100 31.100 29.993 1.107 RESID 52 (I): CA 66.900 66.900 64.423 2.477 RESID 52 (I): CB 37.800 37.800 36.039 1.761 RESID 53 (W): CA 62.200 62.200 58.791 3.409 RESID 53 (W): CB 30.500 30.500 28.946 1.554 RESID 54 (G): CA 48.200 48.200 47.031 1.169 RESID 55 (T): CA 68.700 68.700 65.923 2.777 RESID 55 (T): CB 67.800 67.800 68.978 -1.178 RESID 56 (L): CA 58.700 58.700 57.740 0.960 RESID 56 (L): CB 42.000 42.000 41.499 0.501 RESID 57 (Y): CA 60.100 60.100 59.804 0.295 RESID 57 (Y): CB 38.600 38.600 37.858 0.742 RESID 58 (S): CA 62.800 62.800 61.312 1.488 RESID 58 (S): CB 63.200 63.200 61.782 1.418 RESID 59 (A): CA 56.200 56.200 54.563 1.637 RESID 59 (A): CB 18.500 18.500 18.057 0.443 RESID 60 (M): CA 59.400 59.400 59.881 -0.481 RESID 60 (M): CB 32.300 32.300 32.666 -0.366 RESID 61 (G): CA 48.400 48.400 47.628 0.772 RESID 62 (Y): CA 62.500 62.500 58.227 4.273 RESID 62 (Y): CB 38.500 38.500 37.090 1.410 RESID 63 (G): CA 48.900 48.900 47.097 1.803 RESID 64 (S): CA 62.400 62.400 61.160 1.240 RESID 64 (S): CB 62.400 62.400 62.952 -0.552 RESID 65 (Y): CA 60.700 60.700 60.745 -0.045 RESID 65 (Y): CB 37.000 37.000 37.766 -0.766 RESID 66 (I): CA 65.600 65.600 64.238 1.362 RESID 66 (I): CB 37.000 37.000 37.615 -0.615 RESID 67 (V): CA 67.900 67.900 66.765 1.135 RESID 67 (V): CB 31.500 31.500 31.307 0.193 RESID 68 (W): CA 62.300 62.300 56.795 5.505 RESID 68 (W): CB 29.300 29.300 27.658 1.642 RESID 69 (K): CA 59.400 59.400 58.272 1.128 RESID 69 (K): CB 32.200 32.200 31.303 0.897 RESID 70 (E): CA 58.800 58.800 58.467 0.333 RESID 70 (E): CB 29.600 29.600 29.645 -0.045 RESID 71 (L): CA 55.300 55.300 55.556 -0.256 RESID 71 (L): CB 42.200 42.200 42.833 -0.633 RESID 72 (G): CA 45.600 45.600 44.623 0.977 RESID 73 (G): CA 42.900 42.900 45.013 -2.113 RESID 74 (F): CA 57.400 57.400 58.327 -0.927 RESID 74 (F): CB 37.600 37.600 39.584 -1.984 RESID 75 (T): CA 60.300 60.300 59.861 0.439 RESID 75 (T): CB 72.200 72.200 70.371 1.829 RESID 76 (E): CA 60.800 60.800 59.543 1.257 RESID 76 (E): CB 29.600 29.600 29.430 0.170 RESID 77 (D): CA 56.800 56.800 56.252 0.548 RESID 77 (D): CB 41.400 41.400 40.687 0.713 RESID 78 (A): CA 52.800 52.800 53.970 -1.170 RESID 78 (A): CB 20.600 20.600 19.519 1.081 RESID 79 (M): CA 60.700 60.700 59.166 1.534 RESID 79 (M): CB 33.300 33.300 32.560 0.739 RESID 80 (V): CA 68.800 68.800 68.686 0.114 RESID 80 (V): CB 29.400 29.400 29.790 -0.390 RESID 81 (P): CA 67.400 67.400 66.001 1.399 RESID 81 (P): CB 32.200 32.200 31.656 0.544 RESID 82 (L): CA 56.800 56.800 58.418 -1.618 RESID 82 (L): CB 41.500 41.500 41.681 -0.181 RESID 83 (G): CA 48.200 48.200 47.127 1.073 RESID 84 (L): CA 59.000 59.000 56.997 2.003 RESID 84 (L): CB 42.100 42.100 41.896 0.204 RESID 85 (Y): CA 61.600 61.600 61.372 0.228 RESID 85 (Y): CB 39.600 39.600 38.431 1.169 RESID 86 (T): CA 68.000 68.000 66.542 1.458 RESID 86 (T): CB 67.800 67.800 68.416 -0.616 RESID 87 (G): CA 47.900 47.900 46.634 1.266 RESID 88 (Q): CA 58.700 58.700 58.538 0.163 RESID 88 (Q): CB 29.100 29.100 28.383 0.717 RESID 89 (L): CA 57.800 57.800 58.200 -0.400 RESID 89 (L): CB 41.900 41.900 41.181 0.719 RESID 90 (A): CA 55.600 55.600 54.949 0.651 RESID 90 (A): CB 17.900 17.900 17.957 -0.057 RESID 91 (L): CA 58.000 58.000 57.762 0.238 RESID 91 (L): CB 42.200 42.200 41.844 0.356 RESID 92 (N): CA 59.000 59.000 54.915 4.085 RESID 92 (N): CB 39.300 39.300 39.238 0.062 RESID 93 (W): CA 57.400 57.400 58.445 -1.045 RESID 93 (W): CB 29.700 29.700 29.500 0.200 RESID 94 (A): CA 53.600 53.600 52.699 0.901 RESID 94 (A): CB 18.800 18.800 16.819 1.981 RESID 95 (W): CA 65.900 65.900 56.740 9.160 RESID 95 (W): CB 28.700 28.700 28.135 0.565 RESID 97 (P): CA 67.500 67.500 64.459 3.041 RESID 97 (P): CB 32.100 32.100 31.363 0.737 RESID 98 (I): CA 66.600 66.600 60.889 5.712 RESID 98 (I): CB 39.500 39.500 36.160 3.340 RESID 99 (F): CA 62.300 62.300 61.551 0.749 RESID 99 (F): CB 39.700 39.700 38.833 0.867 RESID 100 (F): CA 61.200 61.200 58.937 2.263 RESID 100 (F): CB 39.400 39.400 38.004 1.396 RESID 101 (G): CA 47.600 47.600 45.359 2.241 RESID 102 (A): CA 52.000 52.000 54.193 -2.193 RESID 102 (A): CB 18.600 18.600 18.382 0.218 RESID 103 (R): CA 55.600 55.600 56.678 -1.078 RESID 103 (R): CB 31.000 31.000 29.465 1.535 RESID 104 (Q): CA 53.300 53.300 53.913 -0.613 RESID 104 (Q): CB 29.200 29.200 31.434 -2.234 RESID 105 (M): CA 60.600 60.600 57.882 2.718 RESID 105 (M): CB 36.100 36.100 32.012 4.088 RESID 106 (G): CA 46.500 46.500 45.885 0.615 RESID 107 (W): CA 59.800 59.800 57.129 2.671 RESID 107 (W): CB 30.200 30.200 27.173 3.027 RESID 108 (A): CA 55.700 55.700 54.237 1.462 RESID 108 (A): CB 19.300 19.300 18.036 1.264 RESID 109 (L): CA 58.700 58.700 57.689 1.011 RESID 109 (L): CB 41.900 41.900 41.300 0.600 RESID 110 (A): CA 56.000 56.000 54.997 1.003 RESID 110 (A): CB 18.700 18.700 17.087 1.613 RESID 111 (D): CA 58.400 58.400 56.320 2.080 RESID 111 (D): CB 38.400 38.400 39.828 -1.428 RESID 112 (L): CA 58.600 58.600 57.790 0.810 RESID 112 (L): CB 41.700 41.700 41.715 -0.015 RESID 113 (L): CA 58.900 58.900 58.307 0.593 RESID 113 (L): CB 42.100 42.100 41.861 0.239 RESID 114 (L): CA 58.800 58.800 58.030 0.770 RESID 114 (L): CB 42.100 42.100 40.316 1.784 RESID 115 (V): CA 68.000 68.000 67.174 0.826 RESID 115 (V): CB 32.200 32.200 30.809 1.391 RESID 116 (S): CA 63.900 63.900 61.494 2.406 RESID 116 (S): CB 63.000 63.000 62.770 0.230 RESID 117 (G): CA 48.000 48.000 46.978 1.022 RESID 118 (V): CA 67.200 67.200 64.890 2.310 RESID 118 (V): CB 31.700 31.700 32.279 -0.579 RESID 119 (A): CA 56.600 56.600 55.479 1.121 RESID 119 (A): CB 18.500 18.500 18.630 -0.130 RESID 120 (T): CA 69.400 69.400 66.800 2.600 RESID 120 (T): CB 67.600 67.600 68.617 -1.017 RESID 121 (A): CA 56.200 56.200 55.332 0.868 RESID 121 (A): CB 18.200 18.200 18.220 -0.020 RESID 122 (T): CA 68.200 68.200 65.888 2.312 RESID 122 (T): CB 68.400 68.400 68.168 0.232 RESID 123 (T): CA 68.700 68.700 65.588 3.112 RESID 123 (T): CB 68.800 68.800 68.837 -0.037 RESID 124 (L): CA 59.000 59.000 56.933 2.067 RESID 124 (L): CB 42.100 42.100 41.927 0.173 RESID 125 (A): CA 55.500 55.500 54.215 1.285 RESID 125 (A): CB 18.800 18.800 18.694 0.106 RESID 126 (W): CA 60.600 60.600 58.894 1.706 RESID 126 (W): CB 29.200 29.200 28.870 0.330 RESID 127 (H): CA 61.900 61.900 58.540 3.360 RESID 127 (H): CB 30.700 30.700 29.543 1.157 RESID 128 (R): CA 58.500 58.500 59.054 -0.554 RESID 128 (R): CB 30.800 30.800 30.134 0.666 RESID 129 (V): CA 63.900 63.900 64.647 -0.746 RESID 129 (V): CB 34.200 34.200 32.395 1.805 RESID 130 (S): CA 55.500 55.500 55.699 -0.199 RESID 130 (S): CB 63.400 63.400 64.528 -1.128 RESID 131 (P): CA 63.800 63.800 64.874 -1.075 RESID 131 (P): CB 32.300 32.300 30.678 1.622 RESID 132 (P): CA 67.400 67.400 65.516 1.883 RESID 132 (P): CB 32.400 32.400 30.828 1.572 RESID 133 (A): CA 55.400 55.400 54.871 0.529 RESID 133 (A): CB 19.200 19.200 17.892 1.308 RESID 134 (A): CA 55.800 55.800 53.999 1.800 RESID 134 (A): CB 18.600 18.600 18.026 0.574 RESID 135 (R): CA 58.600 58.600 58.090 0.510 RESID 135 (R): CB 30.500 30.500 30.272 0.228 RESID 136 (L): CA 57.600 57.600 57.151 0.449 RESID 136 (L): CB 41.200 41.200 42.368 -1.169 RESID 137 (L): CA 55.000 55.000 56.589 -1.589 RESID 137 (L): CB 42.200 42.200 42.632 -0.432 RESID 138 (Y): CA 60.500 60.500 62.192 -1.692 RESID 138 (Y): CB 42.700 42.700 35.309 7.391 RESID 139 (P): CA 65.900 65.900 63.962 1.938 RESID 139 (P): CB 31.000 31.000 29.852 1.148 RESID 140 (Y): CA 58.800 58.800 58.088 0.712 RESID 140 (Y): CB 38.200 38.200 37.663 0.537 RESID 141 (L): CA 58.500 58.500 56.920 1.580 RESID 141 (L): CB 41.600 41.600 40.523 1.077 RESID 142 (A): CA 55.600 55.600 55.097 0.503 RESID 142 (A): CB 18.400 18.400 18.112 0.288 RESID 143 (W): CA 60.300 60.300 59.563 0.737 RESID 143 (W): CB 30.300 30.300 29.399 0.901 RESID 144 (L): CA 58.100 58.100 57.516 0.584 RESID 144 (L): CB 41.500 41.500 40.856 0.644 RESID 145 (A): CA 56.200 56.200 54.494 1.706 RESID 145 (A): CB 17.700 17.700 17.948 -0.248 RESID 146 (F): CA 61.100 61.100 61.164 -0.064 RESID 146 (F): CB 39.400 39.400 39.140 0.260 RESID 147 (A): CA 55.100 55.100 55.116 -0.016 RESID 147 (A): CB 17.800 17.800 17.543 0.257 RESID 148 (T): CA 68.400 68.400 66.625 1.775 RESID 148 (T): CB 68.100 68.100 68.548 -0.448 RESID 149 (V): CA 68.000 68.000 65.981 2.019 RESID 149 (V): CB 31.700 31.700 31.120 0.580 RESID 150 (L): CA 59.400 59.400 58.769 0.631 RESID 150 (L): CB 42.100 42.100 41.767 0.333 RESID 151 (N): CA 56.500 56.500 56.451 0.049 RESID 151 (N): CB 40.700 40.700 37.559 3.141 RESID 152 (Y): CA 63.500 63.500 62.067 1.433 RESID 152 (Y): CB 37.900 37.900 38.320 -0.420 RESID 153 (Y): CA 64.000 64.000 61.638 2.362 RESID 153 (Y): CB 39.000 39.000 38.703 0.297 RESID 154 (V): CA 67.300 67.300 66.519 0.781 RESID 154 (V): CB 32.700 32.700 30.916 1.784 RESID 155 (W): CA 61.300 61.300 60.108 1.192 RESID 155 (W): CB 28.300 28.300 28.117 0.183 RESID 156 (R): CA 59.400 59.400 58.112 1.288 RESID 156 (R): CB 30.500 30.500 29.469 1.031 RESID 157 (D): CA 56.400 56.400 56.428 -0.028 RESID 157 (D): CB 41.500 41.500 40.846 0.654 RESID 158 (N): CA 53.900 53.900 54.602 -0.702 RESID 158 (N): CB 41.700 41.700 40.347 1.353 RESID 159 (S): CA 60.000 60.000 57.171 2.829 RESID 159 (S): CB 64.300 64.300 65.069 -0.769 RESID 160 (G): CA 45.700 45.700 45.856 -0.156 RESID 161 (R): CA 56.600 56.600 57.709 -1.109 RESID 161 (R): CB 31.100 31.100 30.242 0.858 RESID 162 (R): CA 56.600 56.600 56.661 -0.061 RESID 162 (R): CB 31.000 31.000 30.945 0.055 RESID 163 (G): CA 45.800 45.800 44.683 1.117 RESID 164 (G): CA 45.700 45.700 45.718 -0.018 RESID 165 (S): CA 58.800 58.800 57.897 0.903 RESID 165 (S): CB 64.400 64.400 63.832 0.568 RESID 166 (R): CA 56.600 56.600 56.346 0.254 RESID 166 (R): CB 31.100 31.100 30.403 0.697 RESID 167 (L): CA 55.700 55.700 54.484 1.216 RESID 167 (L): CB 42.800 42.800 40.313 2.487 RESID 168 (A): CA 52.600 52.600 53.702 -1.102 RESID 168 (A): CB 19.700 19.700 19.066 0.634 N HA C CA CB H RESID 3 (E): ----- ----- ----- 0.275 -1.780 ----- RESID 4 (S): ----- ----- ----- 5.631 -1.148 ----- RESID 5 (W): ----- ----- ----- 2.243 -0.122 ----- RESID 6 (V): ----- ----- ----- 2.391 -0.462 ----- RESID 7 (P): ----- ----- ----- 0.650 0.657 ----- RESID 8 (A): ----- ----- ----- 0.750 0.124 ----- RESID 9 (V): ----- ----- ----- 0.509 0.601 ----- RESID 10 (G): ----- ----- ----- 0.981 ----- ----- RESID 11 (L): ----- ----- ----- 1.579 -1.684 ----- RESID 12 (T): ----- ----- ----- 4.636 -0.436 ----- RESID 13 (L): ----- ----- ----- -0.182 2.125 ----- RESID 14 (V): ----- ----- ----- 0.573 2.320 ----- RESID 15 (P): ----- ----- ----- 2.378 2.247 ----- RESID 16 (S): ----- ----- ----- 2.640 0.502 ----- RESID 17 (L): ----- ----- ----- 1.131 -0.521 ----- RESID 18 (G): ----- ----- ----- -1.414 ----- ----- RESID 19 (G): ----- ----- ----- 0.934 ----- ----- RESID 20 (F): ----- ----- ----- 1.115 -0.934 ----- RESID 21 (M): ----- ----- ----- 0.763 0.323 ----- RESID 22 (G): ----- ----- ----- 2.205 ----- ----- RESID 23 (A): ----- ----- ----- 0.832 0.342 ----- RESID 24 (Y): ----- ----- ----- 0.828 0.860 ----- RESID 25 (F): ----- ----- ----- -0.955 0.792 ----- RESID 26 (V): ----- ----- ----- -0.961 1.202 ----- RESID 27 (R): ----- ----- ----- -2.169 1.469 ----- RESID 28 (G): ----- ----- ----- 1.470 ----- ----- RESID 29 (E): ----- ----- ----- 0.226 1.836 ----- RESID 30 (G): ----- ----- ----- 2.133 ----- ----- RESID 31 (L): ----- ----- ----- 0.847 0.594 ----- RESID 32 (R): ----- ----- ----- 0.923 0.333 ----- RESID 33 (W): ----- ----- ----- 1.195 -1.551 ----- RESID 34 (Y): ----- ----- ----- -0.483 2.055 ----- RESID 35 (A): ----- ----- ----- 1.320 0.022 ----- RESID 36 (G): ----- ----- ----- 0.193 ----- ----- RESID 37 (L): ----- ----- ----- 1.809 -1.056 ----- RESID 38 (Q): ----- ----- ----- 1.040 0.646 ----- RESID 39 (K): ----- ----- ----- 0.564 -2.401 ----- RESID 40 (P): ----- ----- ----- -1.261 -0.070 ----- RESID 41 (S): ----- ----- ----- 0.934 1.993 ----- RESID 42 (W): ----- ----- ----- -2.533 -0.919 ----- RESID 43 (H): ----- ----- ----- 0.423 0.525 ----- RESID 44 (P): ----- ----- ----- -0.912 0.185 ----- RESID 45 (P): ----- ----- ----- -0.934 0.901 ----- RESID 46 (R): ----- ----- ----- 1.575 1.248 ----- RESID 47 (W): ----- ----- ----- -0.061 0.588 ----- RESID 48 (T): ----- ----- ----- -0.316 0.940 ----- RESID 49 (L): ----- ----- ----- 3.151 0.182 ----- RESID 50 (A): ----- ----- ----- 0.853 -0.270 ----- RESID 51 (P): ----- ----- ----- -5.210 1.107 ----- RESID 52 (I): ----- ----- ----- 2.477 1.761 ----- RESID 53 (W): ----- ----- ----- 3.409 1.554 ----- RESID 54 (G): ----- ----- ----- 1.169 ----- ----- RESID 55 (T): ----- ----- ----- 2.777 -1.178 ----- RESID 56 (L): ----- ----- ----- 0.960 0.501 ----- RESID 57 (Y): ----- ----- ----- 0.295 0.742 ----- RESID 58 (S): ----- ----- ----- 1.488 1.418 ----- RESID 59 (A): ----- ----- ----- 1.637 0.443 ----- RESID 60 (M): ----- ----- ----- -0.481 -0.366 ----- RESID 61 (G): ----- ----- ----- 0.772 ----- ----- RESID 62 (Y): ----- ----- ----- 4.273 1.410 ----- RESID 63 (G): ----- ----- ----- 1.803 ----- ----- RESID 64 (S): ----- ----- ----- 1.240 -0.552 ----- RESID 65 (Y): ----- ----- ----- -0.045 -0.766 ----- RESID 66 (I): ----- ----- ----- 1.362 -0.615 ----- RESID 67 (V): ----- ----- ----- 1.135 0.193 ----- RESID 68 (W): ----- ----- ----- 5.505 1.642 ----- RESID 69 (K): ----- ----- ----- 1.128 0.897 ----- RESID 70 (E): ----- ----- ----- 0.333 -0.045 ----- RESID 71 (L): ----- ----- ----- -0.256 -0.633 ----- RESID 72 (G): ----- ----- ----- 0.977 ----- ----- RESID 73 (G): ----- ----- ----- -2.113 ----- ----- RESID 74 (F): ----- ----- ----- -0.927 -1.984 ----- RESID 75 (T): ----- ----- ----- 0.439 1.829 ----- RESID 76 (E): ----- ----- ----- 1.257 0.170 ----- RESID 77 (D): ----- ----- ----- 0.548 0.713 ----- RESID 78 (A): ----- ----- ----- -1.170 1.081 ----- RESID 79 (M): ----- ----- ----- 1.534 0.739 ----- RESID 80 (V): ----- ----- ----- 0.114 -0.390 ----- RESID 81 (P): ----- ----- ----- 1.399 0.544 ----- RESID 82 (L): ----- ----- ----- -1.618 -0.181 ----- RESID 83 (G): ----- ----- ----- 1.073 ----- ----- RESID 84 (L): ----- ----- ----- 2.003 0.204 ----- RESID 85 (Y): ----- ----- ----- 0.228 1.169 ----- RESID 86 (T): ----- ----- ----- 1.458 -0.616 ----- RESID 87 (G): ----- ----- ----- 1.266 ----- ----- RESID 88 (Q): ----- ----- ----- 0.163 0.717 ----- RESID 89 (L): ----- ----- ----- -0.400 0.719 ----- RESID 90 (A): ----- ----- ----- 0.651 -0.057 ----- RESID 91 (L): ----- ----- ----- 0.238 0.356 ----- RESID 92 (N): ----- ----- ----- 4.085 0.062 ----- RESID 93 (W): ----- ----- ----- -1.045 0.200 ----- RESID 94 (A): ----- ----- ----- 0.901 1.981 ----- RESID 95 (W): ----- ----- ----- 9.160 0.565 ----- RESID 97 (P): ----- ----- ----- 3.041 0.737 ----- RESID 98 (I): ----- ----- ----- 5.712 3.340 ----- RESID 99 (F): ----- ----- ----- 0.749 0.867 ----- RESID 100 (F): ----- ----- ----- 2.263 1.396 ----- RESID 101 (G): ----- ----- ----- 2.241 ----- ----- RESID 102 (A): ----- ----- ----- -2.193 0.218 ----- RESID 103 (R): ----- ----- ----- -1.078 1.535 ----- RESID 104 (Q): ----- ----- ----- -0.613 -2.234 ----- RESID 105 (M): ----- ----- ----- 2.718 4.088 ----- RESID 106 (G): ----- ----- ----- 0.615 ----- ----- RESID 107 (W): ----- ----- ----- 2.671 3.027 ----- RESID 108 (A): ----- ----- ----- 1.462 1.264 ----- RESID 109 (L): ----- ----- ----- 1.011 0.600 ----- RESID 110 (A): ----- ----- ----- 1.003 1.613 ----- RESID 111 (D): ----- ----- ----- 2.080 -1.428 ----- RESID 112 (L): ----- ----- ----- 0.810 -0.015 ----- RESID 113 (L): ----- ----- ----- 0.593 0.239 ----- RESID 114 (L): ----- ----- ----- 0.770 1.784 ----- RESID 115 (V): ----- ----- ----- 0.826 1.391 ----- RESID 116 (S): ----- ----- ----- 2.406 0.230 ----- RESID 117 (G): ----- ----- ----- 1.022 ----- ----- RESID 118 (V): ----- ----- ----- 2.310 -0.579 ----- RESID 119 (A): ----- ----- ----- 1.121 -0.130 ----- RESID 120 (T): ----- ----- ----- 2.600 -1.017 ----- RESID 121 (A): ----- ----- ----- 0.868 -0.020 ----- RESID 122 (T): ----- ----- ----- 2.312 0.232 ----- RESID 123 (T): ----- ----- ----- 3.112 -0.037 ----- RESID 124 (L): ----- ----- ----- 2.067 0.173 ----- RESID 125 (A): ----- ----- ----- 1.285 0.106 ----- RESID 126 (W): ----- ----- ----- 1.706 0.330 ----- RESID 127 (H): ----- ----- ----- 3.360 1.157 ----- RESID 128 (R): ----- ----- ----- -0.554 0.666 ----- RESID 129 (V): ----- ----- ----- -0.746 1.805 ----- RESID 130 (S): ----- ----- ----- -0.199 -1.128 ----- RESID 131 (P): ----- ----- ----- -1.075 1.622 ----- RESID 132 (P): ----- ----- ----- 1.883 1.572 ----- RESID 133 (A): ----- ----- ----- 0.529 1.308 ----- RESID 134 (A): ----- ----- ----- 1.800 0.574 ----- RESID 135 (R): ----- ----- ----- 0.510 0.228 ----- RESID 136 (L): ----- ----- ----- 0.449 -1.169 ----- RESID 137 (L): ----- ----- ----- -1.589 -0.432 ----- RESID 138 (Y): ----- ----- ----- -1.692 7.391 ----- RESID 139 (P): ----- ----- ----- 1.938 1.148 ----- RESID 140 (Y): ----- ----- ----- 0.712 0.537 ----- RESID 141 (L): ----- ----- ----- 1.580 1.077 ----- RESID 142 (A): ----- ----- ----- 0.503 0.288 ----- RESID 143 (W): ----- ----- ----- 0.737 0.901 ----- RESID 144 (L): ----- ----- ----- 0.584 0.644 ----- RESID 145 (A): ----- ----- ----- 1.706 -0.248 ----- RESID 146 (F): ----- ----- ----- -0.064 0.260 ----- RESID 147 (A): ----- ----- ----- -0.016 0.257 ----- RESID 148 (T): ----- ----- ----- 1.775 -0.448 ----- RESID 149 (V): ----- ----- ----- 2.019 0.580 ----- RESID 150 (L): ----- ----- ----- 0.631 0.333 ----- RESID 151 (N): ----- ----- ----- 0.049 3.141 ----- RESID 152 (Y): ----- ----- ----- 1.433 -0.420 ----- RESID 153 (Y): ----- ----- ----- 2.362 0.297 ----- RESID 154 (V): ----- ----- ----- 0.781 1.784 ----- RESID 155 (W): ----- ----- ----- 1.192 0.183 ----- RESID 156 (R): ----- ----- ----- 1.288 1.031 ----- RESID 157 (D): ----- ----- ----- -0.028 0.654 ----- RESID 158 (N): ----- ----- ----- -0.702 1.353 ----- RESID 159 (S): ----- ----- ----- 2.829 -0.769 ----- RESID 160 (G): ----- ----- ----- -0.156 ----- ----- RESID 161 (R): ----- ----- ----- -1.109 0.858 ----- RESID 162 (R): ----- ----- ----- -0.061 0.055 ----- RESID 163 (G): ----- ----- ----- 1.117 ----- ----- RESID 164 (G): ----- ----- ----- -0.018 ----- ----- RESID 165 (S): ----- ----- ----- 0.903 0.568 ----- RESID 166 (R): ----- ----- ----- 0.254 0.697 ----- RESID 167 (L): ----- ----- ----- 1.216 2.487 ----- RESID 168 (A): ----- ----- ----- -1.102 0.634 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.984 ppm Count: 166 Average Difference: -0.891 +/- 1.778 ppm DATA CS_STAT_INFO CB RMS: 1.323 ppm Count: 146 Average Difference: -0.535 +/- 1.214 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 55.800 55.800 64.227 -8.427 RESID 2 (P): CB 33.900 33.900 31.928 1.972 RESID 3 (E): CA 56.800 56.800 57.180 -0.380 RESID 3 (E): CB 28.900 28.900 29.987 -1.087 RESID 4 (S): CA 63.600 63.600 57.598 6.002 RESID 4 (S): CB 62.300 62.300 64.831 -2.531 RESID 5 (W): CA 59.000 59.000 57.820 1.180 RESID 5 (W): CB 30.100 30.100 30.216 -0.116 RESID 6 (V): CA 69.400 69.400 67.868 1.532 RESID 6 (V): CB 29.400 29.400 30.453 -1.053 RESID 7 (P): CA 66.500 66.500 65.900 0.601 RESID 7 (P): CB 31.100 31.100 30.639 0.462 RESID 8 (A): CA 55.600 55.600 55.179 0.421 RESID 8 (A): CB 18.400 18.400 18.374 0.026 RESID 9 (V): CA 66.800 66.800 66.928 -0.128 RESID 9 (V): CB 32.400 32.400 31.264 1.136 RESID 10 (G): CA 48.300 48.300 47.251 1.049 RESID 11 (L): CA 58.600 58.600 58.208 0.392 RESID 11 (L): CB 40.400 40.400 41.824 -1.424 RESID 12 (T): CA 68.500 68.500 64.585 3.915 RESID 12 (T): CB 68.600 68.600 69.079 -0.479 RESID 13 (L): CA 56.800 56.800 57.118 -0.318 RESID 13 (L): CB 44.000 44.000 41.535 2.465 RESID 14 (V): CA 69.100 69.100 68.909 0.191 RESID 14 (V): CB 31.100 31.100 29.343 1.757 RESID 15 (P): CA 67.500 67.500 65.490 2.010 RESID 15 (P): CB 32.300 32.300 29.790 2.510 RESID 16 (S): CA 62.900 62.900 61.657 1.243 RESID 16 (S): CB 63.500 63.500 62.674 0.826 RESID 17 (L): CA 58.800 58.800 57.689 1.111 RESID 17 (L): CB 41.400 41.400 41.539 -0.139 RESID 18 (G): CA 45.200 45.200 46.672 -1.472 RESID 19 (G): CA 47.500 47.500 46.482 1.018 RESID 20 (F): CA 62.200 62.200 61.599 0.601 RESID 20 (F): CB 39.000 39.000 39.696 -0.696 RESID 21 (M): CA 59.200 59.200 57.578 1.622 RESID 21 (M): CB 32.900 32.900 32.226 0.674 RESID 22 (G): CA 48.200 48.200 45.823 2.377 RESID 23 (A): CA 55.100 55.100 54.568 0.532 RESID 23 (A): CB 18.700 18.700 18.241 0.459 RESID 24 (Y): CA 62.200 62.200 61.339 0.862 RESID 24 (Y): CB 39.000 39.000 38.111 0.889 RESID 25 (F): CA 60.600 60.600 61.632 -1.032 RESID 25 (F): CB 40.100 40.100 39.351 0.749 RESID 26 (V): CA 63.700 63.700 64.868 -1.168 RESID 26 (V): CB 32.300 32.300 31.602 0.697 RESID 27 (R): CA 57.300 57.300 59.469 -2.170 RESID 27 (R): CB 31.200 31.200 29.595 1.605 RESID 28 (G): CA 46.900 46.900 45.365 1.535 RESID 29 (E): CA 59.500 59.500 58.314 1.186 RESID 29 (E): CB 30.200 30.200 28.652 1.548 RESID 30 (G): CA 48.700 48.700 46.931 1.769 RESID 31 (L): CA 58.400 58.400 57.677 0.723 RESID 31 (L): CB 42.200 42.200 41.572 0.628 RESID 32 (R): CA 60.200 60.200 58.919 1.281 RESID 32 (R): CB 30.600 30.600 30.528 0.072 RESID 33 (W): CA 61.000 61.000 60.187 0.813 RESID 33 (W): CB 27.900 27.900 29.502 -1.602 RESID 34 (Y): CA 61.000 61.000 61.508 -0.508 RESID 34 (Y): CB 40.300 40.300 38.332 1.968 RESID 35 (A): CA 55.300 55.300 54.218 1.082 RESID 35 (A): CB 18.600 18.600 18.730 -0.130 RESID 36 (G): CA 45.500 45.500 45.520 -0.020 RESID 37 (L): CA 54.500 54.500 52.682 1.818 RESID 37 (L): CB 41.700 41.700 42.888 -1.188 RESID 38 (Q): CA 57.100 57.100 55.305 1.795 RESID 38 (Q): CB 28.700 28.700 28.037 0.663 RESID 39 (K): CA 53.700 53.700 53.105 0.595 RESID 39 (K): CB 32.800 32.800 35.422 -2.622 RESID 40 (P): CA 62.300 62.300 63.392 -1.092 RESID 40 (P): CB 31.600 31.600 31.207 0.393 RESID 41 (S): CA 61.200 61.200 60.637 0.563 RESID 41 (S): CB 63.700 63.700 61.713 1.987 RESID 42 (W): CA 53.600 53.600 56.069 -2.469 RESID 42 (W): CB 27.800 27.800 28.929 -1.129 RESID 43 (H): CA 56.200 56.200 56.612 -0.412 RESID 43 (H): CB 29.600 29.600 29.342 0.258 RESID 44 (P): CA 61.900 61.900 62.742 -0.841 RESID 44 (P): CB 31.300 31.300 31.074 0.226 RESID 45 (P): CA 62.700 62.700 62.784 -0.084 RESID 45 (P): CB 33.300 33.300 32.740 0.560 RESID 46 (R): CA 60.700 60.700 59.365 1.335 RESID 46 (R): CB 30.500 30.500 29.479 1.021 RESID 47 (W): CA 58.900 58.900 59.573 -0.673 RESID 47 (W): CB 28.500 28.500 28.365 0.135 RESID 48 (T): CA 63.800 63.800 63.885 -0.085 RESID 48 (T): CB 70.000 70.000 68.926 1.074 RESID 49 (L): CA 59.200 59.200 56.188 3.012 RESID 49 (L): CB 42.100 42.100 41.745 0.355 RESID 50 (A): CA 57.100 57.100 56.115 0.985 RESID 50 (A): CB 16.000 16.000 16.244 -0.244 RESID 51 (P): CA 59.300 59.300 64.503 -5.203 RESID 51 (P): CB 31.100 31.100 30.260 0.840 RESID 52 (I): CA 66.900 66.900 64.439 2.461 RESID 52 (I): CB 37.800 37.800 36.050 1.750 RESID 53 (W): CA 62.200 62.200 58.652 3.548 RESID 53 (W): CB 30.500 30.500 29.085 1.415 RESID 54 (G): CA 48.200 48.200 47.053 1.147 RESID 55 (T): CA 68.700 68.700 66.193 2.507 RESID 55 (T): CB 67.800 67.800 68.782 -0.982 RESID 56 (L): CA 58.700 58.700 57.922 0.778 RESID 56 (L): CB 42.000 42.000 41.567 0.433 RESID 57 (Y): CA 60.100 60.100 59.743 0.357 RESID 57 (Y): CB 38.600 38.600 37.805 0.795 RESID 58 (S): CA 62.800 62.800 61.648 1.152 RESID 58 (S): CB 63.200 63.200 62.580 0.620 RESID 59 (A): CA 56.200 56.200 54.834 1.366 RESID 59 (A): CB 18.500 18.500 18.061 0.438 RESID 60 (M): CA 59.400 59.400 59.480 -0.080 RESID 60 (M): CB 32.300 32.300 32.794 -0.494 RESID 61 (G): CA 48.400 48.400 47.364 1.036 RESID 62 (Y): CA 62.500 62.500 59.665 2.835 RESID 62 (Y): CB 38.500 38.500 37.892 0.608 RESID 63 (G): CA 48.900 48.900 47.351 1.549 RESID 64 (S): CA 62.400 62.400 61.742 0.658 RESID 64 (S): CB 62.400 62.400 62.572 -0.172 RESID 65 (Y): CA 60.700 60.700 60.796 -0.096 RESID 65 (Y): CB 37.000 37.000 38.045 -1.045 RESID 66 (I): CA 65.600 65.600 64.968 0.632 RESID 66 (I): CB 37.000 37.000 37.670 -0.670 RESID 67 (V): CA 67.900 67.900 66.773 1.127 RESID 67 (V): CB 31.500 31.500 30.621 0.879 RESID 68 (W): CA 62.300 62.300 57.935 4.365 RESID 68 (W): CB 29.300 29.300 28.621 0.679 RESID 69 (K): CA 59.400 59.400 58.654 0.746 RESID 69 (K): CB 32.200 32.200 31.423 0.777 RESID 70 (E): CA 58.800 58.800 58.340 0.460 RESID 70 (E): CB 29.600 29.600 29.500 0.100 RESID 71 (L): CA 55.300 55.300 55.366 -0.066 RESID 71 (L): CB 42.200 42.200 41.599 0.601 RESID 72 (G): CA 45.600 45.600 44.641 0.959 RESID 73 (G): CA 42.900 42.900 44.823 -1.923 RESID 74 (F): CA 57.400 57.400 58.938 -1.538 RESID 74 (F): CB 37.600 37.600 39.675 -2.075 RESID 75 (T): CA 60.300 60.300 59.756 0.544 RESID 75 (T): CB 72.200 72.200 70.211 1.989 RESID 76 (E): CA 60.800 60.800 59.386 1.414 RESID 76 (E): CB 29.600 29.600 29.307 0.293 RESID 77 (D): CA 56.800 56.800 56.002 0.798 RESID 77 (D): CB 41.400 41.400 40.416 0.984 RESID 78 (A): CA 52.800 52.800 54.137 -1.337 RESID 78 (A): CB 20.600 20.600 19.119 1.481 RESID 79 (M): CA 60.700 60.700 59.137 1.563 RESID 79 (M): CB 33.300 33.300 32.452 0.848 RESID 80 (V): CA 68.800 68.800 68.796 0.005 RESID 80 (V): CB 29.400 29.400 29.675 -0.275 RESID 81 (P): CA 67.400 67.400 66.163 1.237 RESID 81 (P): CB 32.200 32.200 31.717 0.483 RESID 82 (L): CA 56.800 56.800 58.569 -1.769 RESID 82 (L): CB 41.500 41.500 41.358 0.142 RESID 83 (G): CA 48.200 48.200 47.065 1.135 RESID 84 (L): CA 59.000 59.000 57.103 1.897 RESID 84 (L): CB 42.100 42.100 41.865 0.235 RESID 85 (Y): CA 61.600 61.600 61.612 -0.012 RESID 85 (Y): CB 39.600 39.600 38.600 1.000 RESID 86 (T): CA 68.000 68.000 66.686 1.314 RESID 86 (T): CB 67.800 67.800 68.359 -0.558 RESID 87 (G): CA 47.900 47.900 46.730 1.170 RESID 88 (Q): CA 58.700 58.700 58.380 0.320 RESID 88 (Q): CB 29.100 29.100 28.378 0.722 RESID 89 (L): CA 57.800 57.800 58.147 -0.347 RESID 89 (L): CB 41.900 41.900 41.197 0.703 RESID 90 (A): CA 55.600 55.600 54.943 0.657 RESID 90 (A): CB 17.900 17.900 17.966 -0.066 RESID 91 (L): CA 58.000 58.000 57.746 0.254 RESID 91 (L): CB 42.200 42.200 41.844 0.356 RESID 92 (N): CA 59.000 59.000 54.815 4.185 RESID 92 (N): CB 39.300 39.300 39.076 0.224 RESID 93 (W): CA 57.400 57.400 58.788 -1.389 RESID 93 (W): CB 29.700 29.700 29.551 0.149 RESID 94 (A): CA 53.600 53.600 52.531 1.069 RESID 94 (A): CB 18.800 18.800 17.008 1.792 RESID 95 (W): CA 65.900 65.900 56.830 9.070 RESID 95 (W): CB 28.700 28.700 27.941 0.759 RESID 97 (P): CA 67.500 67.500 65.044 2.456 RESID 97 (P): CB 32.100 32.100 31.164 0.936 RESID 98 (I): CA 66.600 66.600 61.074 5.526 RESID 98 (I): CB 39.500 39.500 36.838 2.662 RESID 99 (F): CA 62.300 62.300 62.185 0.115 RESID 99 (F): CB 39.700 39.700 39.178 0.522 RESID 100 (F): CA 61.200 61.200 60.278 0.922 RESID 100 (F): CB 39.400 39.400 39.245 0.155 RESID 101 (G): CA 47.600 47.600 45.605 1.995 RESID 102 (A): CA 52.000 52.000 53.020 -1.020 RESID 102 (A): CB 18.600 18.600 17.714 0.886 RESID 103 (R): CA 55.600 55.600 56.028 -0.428 RESID 103 (R): CB 31.000 31.000 30.440 0.560 RESID 104 (Q): CA 53.300 53.300 54.002 -0.702 RESID 104 (Q): CB 29.200 29.200 30.375 -1.175 RESID 105 (M): CA 60.600 60.600 56.860 3.740 RESID 105 (M): CB 36.100 36.100 31.581 4.519 RESID 106 (G): CA 46.500 46.500 45.638 0.862 RESID 107 (W): CA 59.800 59.800 59.320 0.480 RESID 107 (W): CB 30.200 30.200 28.191 2.009 RESID 108 (A): CA 55.700 55.700 53.763 1.937 RESID 108 (A): CB 19.300 19.300 18.136 1.164 RESID 109 (L): CA 58.700 58.700 57.818 0.882 RESID 109 (L): CB 41.900 41.900 41.310 0.590 RESID 110 (A): CA 56.000 56.000 54.882 1.118 RESID 110 (A): CB 18.700 18.700 17.065 1.635 RESID 111 (D): CA 58.400 58.400 56.093 2.307 RESID 111 (D): CB 38.400 38.400 39.581 -1.181 RESID 112 (L): CA 58.600 58.600 57.690 0.910 RESID 112 (L): CB 41.700 41.700 41.689 0.011 RESID 113 (L): CA 58.900 58.900 58.089 0.811 RESID 113 (L): CB 42.100 42.100 41.774 0.326 RESID 114 (L): CA 58.800 58.800 58.016 0.784 RESID 114 (L): CB 42.100 42.100 40.417 1.683 RESID 115 (V): CA 68.000 68.000 67.364 0.636 RESID 115 (V): CB 32.200 32.200 30.791 1.409 RESID 116 (S): CA 63.900 63.900 60.710 3.190 RESID 116 (S): CB 63.000 63.000 62.799 0.201 RESID 117 (G): CA 48.000 48.000 47.201 0.799 RESID 118 (V): CA 67.200 67.200 64.674 2.526 RESID 118 (V): CB 31.700 31.700 31.643 0.057 RESID 119 (A): CA 56.600 56.600 55.499 1.101 RESID 119 (A): CB 18.500 18.500 18.790 -0.290 RESID 120 (T): CA 69.400 69.400 66.512 2.888 RESID 120 (T): CB 67.600 67.600 68.767 -1.167 RESID 121 (A): CA 56.200 56.200 55.205 0.995 RESID 121 (A): CB 18.200 18.200 18.219 -0.019 RESID 122 (T): CA 68.200 68.200 65.803 2.397 RESID 122 (T): CB 68.400 68.400 68.330 0.070 RESID 123 (T): CA 68.700 68.700 65.425 3.275 RESID 123 (T): CB 68.800 68.800 69.080 -0.280 RESID 124 (L): CA 59.000 59.000 56.412 2.588 RESID 124 (L): CB 42.100 42.100 41.975 0.125 RESID 125 (A): CA 55.500 55.500 54.260 1.240 RESID 125 (A): CB 18.800 18.800 18.776 0.024 RESID 126 (W): CA 60.600 60.600 58.184 2.416 RESID 126 (W): CB 29.200 29.200 28.885 0.315 RESID 127 (H): CA 61.900 61.900 58.421 3.479 RESID 127 (H): CB 30.700 30.700 29.572 1.128 RESID 128 (R): CA 58.500 58.500 58.794 -0.293 RESID 128 (R): CB 30.800 30.800 30.244 0.555 RESID 129 (V): CA 63.900 63.900 62.836 1.064 RESID 129 (V): CB 34.200 34.200 32.609 1.591 RESID 130 (S): CA 55.500 55.500 55.815 -0.315 RESID 130 (S): CB 63.400 63.400 64.002 -0.602 RESID 131 (P): CA 63.800 63.800 64.141 -0.341 RESID 131 (P): CB 32.300 32.300 30.656 1.644 RESID 132 (P): CA 67.400 67.400 64.965 2.435 RESID 132 (P): CB 32.400 32.400 31.265 1.135 RESID 133 (A): CA 55.400 55.400 55.254 0.146 RESID 133 (A): CB 19.200 19.200 17.995 1.205 RESID 134 (A): CA 55.800 55.800 54.181 1.619 RESID 134 (A): CB 18.600 18.600 18.054 0.546 RESID 135 (R): CA 58.600 58.600 57.901 0.699 RESID 135 (R): CB 30.500 30.500 30.119 0.381 RESID 136 (L): CA 57.600 57.600 57.129 0.471 RESID 136 (L): CB 41.200 41.200 42.155 -0.955 RESID 137 (L): CA 55.000 55.000 56.383 -1.383 RESID 137 (L): CB 42.200 42.200 42.774 -0.574 RESID 138 (Y): CA 60.500 60.500 62.544 -2.043 RESID 138 (Y): CB 42.700 42.700 35.459 7.241 RESID 139 (P): CA 65.900 65.900 64.022 1.878 RESID 139 (P): CB 31.000 31.000 29.980 1.020 RESID 140 (Y): CA 58.800 58.800 58.084 0.716 RESID 140 (Y): CB 38.200 38.200 37.895 0.305 RESID 141 (L): CA 58.500 58.500 57.195 1.305 RESID 141 (L): CB 41.600 41.600 40.057 1.543 RESID 142 (A): CA 55.600 55.600 55.339 0.261 RESID 142 (A): CB 18.400 18.400 17.967 0.433 RESID 143 (W): CA 60.300 60.300 59.493 0.807 RESID 143 (W): CB 30.300 30.300 29.307 0.993 RESID 144 (L): CA 58.100 58.100 57.452 0.648 RESID 144 (L): CB 41.500 41.500 40.883 0.617 RESID 145 (A): CA 56.200 56.200 54.597 1.603 RESID 145 (A): CB 17.700 17.700 17.968 -0.268 RESID 146 (F): CA 61.100 61.100 61.344 -0.244 RESID 146 (F): CB 39.400 39.400 39.166 0.234 RESID 147 (A): CA 55.100 55.100 55.065 0.035 RESID 147 (A): CB 17.800 17.800 17.598 0.202 RESID 148 (T): CA 68.400 68.400 67.065 1.335 RESID 148 (T): CB 68.100 68.100 68.303 -0.203 RESID 149 (V): CA 68.000 68.000 65.678 2.322 RESID 149 (V): CB 31.700 31.700 31.197 0.503 RESID 150 (L): CA 59.400 59.400 58.917 0.483 RESID 150 (L): CB 42.100 42.100 42.005 0.095 RESID 151 (N): CA 56.500 56.500 56.508 -0.008 RESID 151 (N): CB 40.700 40.700 38.823 1.877 RESID 152 (Y): CA 63.500 63.500 62.080 1.420 RESID 152 (Y): CB 37.900 37.900 38.544 -0.644 RESID 153 (Y): CA 64.000 64.000 62.208 1.792 RESID 153 (Y): CB 39.000 39.000 38.781 0.219 RESID 154 (V): CA 67.300 67.300 67.169 0.131 RESID 154 (V): CB 32.700 32.700 31.960 0.740 RESID 155 (W): CA 61.300 61.300 60.047 1.253 RESID 155 (W): CB 28.300 28.300 29.485 -1.185 RESID 156 (R): CA 59.400 59.400 58.362 1.038 RESID 156 (R): CB 30.500 30.500 29.314 1.187 RESID 157 (D): CA 56.400 56.400 55.799 0.601 RESID 157 (D): CB 41.500 41.500 41.214 0.286 RESID 158 (N): CA 53.900 53.900 54.239 -0.339 RESID 158 (N): CB 41.700 41.700 38.842 2.858 RESID 159 (S): CA 60.000 60.000 59.501 0.499 RESID 159 (S): CB 64.300 64.300 63.649 0.651 RESID 160 (G): CA 45.700 45.700 44.819 0.881 RESID 161 (R): CA 56.600 56.600 55.082 1.518 RESID 161 (R): CB 31.100 31.100 31.417 -0.317 RESID 162 (R): CA 56.600 56.600 56.559 0.041 RESID 162 (R): CB 31.000 31.000 30.578 0.422 RESID 163 (G): CA 45.800 45.800 44.998 0.802 RESID 164 (G): CA 45.700 45.700 44.486 1.214 RESID 165 (S): CA 58.800 58.800 59.526 -0.726 RESID 165 (S): CB 64.400 64.400 63.312 1.088 RESID 166 (R): CA 56.600 56.600 55.633 0.967 RESID 166 (R): CB 31.100 31.100 30.701 0.399 RESID 167 (L): CA 55.700 55.700 54.836 0.864 RESID 167 (L): CB 42.800 42.800 41.940 0.860 RESID 168 (A): CA 52.600 52.600 52.358 0.242 RESID 168 (A): CB 19.700 19.700 18.958 0.742 N HA C CA CB H RESID 3 (E): ----- ----- ----- -0.380 -1.087 ----- RESID 4 (S): ----- ----- ----- 6.002 -2.531 ----- RESID 5 (W): ----- ----- ----- 1.180 -0.116 ----- RESID 6 (V): ----- ----- ----- 1.532 -1.053 ----- RESID 7 (P): ----- ----- ----- 0.601 0.462 ----- RESID 8 (A): ----- ----- ----- 0.421 0.026 ----- RESID 9 (V): ----- ----- ----- -0.128 1.136 ----- RESID 10 (G): ----- ----- ----- 1.049 ----- ----- RESID 11 (L): ----- ----- ----- 0.392 -1.424 ----- RESID 12 (T): ----- ----- ----- 3.915 -0.479 ----- RESID 13 (L): ----- ----- ----- -0.318 2.465 ----- RESID 14 (V): ----- ----- ----- 0.191 1.757 ----- RESID 15 (P): ----- ----- ----- 2.010 2.510 ----- RESID 16 (S): ----- ----- ----- 1.243 0.826 ----- RESID 17 (L): ----- ----- ----- 1.111 -0.139 ----- RESID 18 (G): ----- ----- ----- -1.472 ----- ----- RESID 19 (G): ----- ----- ----- 1.018 ----- ----- RESID 20 (F): ----- ----- ----- 0.601 -0.696 ----- RESID 21 (M): ----- ----- ----- 1.622 0.674 ----- RESID 22 (G): ----- ----- ----- 2.377 ----- ----- RESID 23 (A): ----- ----- ----- 0.532 0.459 ----- RESID 24 (Y): ----- ----- ----- 0.862 0.889 ----- RESID 25 (F): ----- ----- ----- -1.032 0.749 ----- RESID 26 (V): ----- ----- ----- -1.168 0.697 ----- RESID 27 (R): ----- ----- ----- -2.170 1.605 ----- RESID 28 (G): ----- ----- ----- 1.535 ----- ----- RESID 29 (E): ----- ----- ----- 1.186 1.548 ----- RESID 30 (G): ----- ----- ----- 1.769 ----- ----- RESID 31 (L): ----- ----- ----- 0.723 0.628 ----- RESID 32 (R): ----- ----- ----- 1.281 0.072 ----- RESID 33 (W): ----- ----- ----- 0.813 -1.602 ----- RESID 34 (Y): ----- ----- ----- -0.508 1.968 ----- RESID 35 (A): ----- ----- ----- 1.082 -0.130 ----- RESID 36 (G): ----- ----- ----- -0.020 ----- ----- RESID 37 (L): ----- ----- ----- 1.818 -1.188 ----- RESID 38 (Q): ----- ----- ----- 1.795 0.663 ----- RESID 39 (K): ----- ----- ----- 0.595 -2.622 ----- RESID 40 (P): ----- ----- ----- -1.092 0.393 ----- RESID 41 (S): ----- ----- ----- 0.563 1.987 ----- RESID 42 (W): ----- ----- ----- -2.469 -1.129 ----- RESID 43 (H): ----- ----- ----- -0.412 0.258 ----- RESID 44 (P): ----- ----- ----- -0.841 0.226 ----- RESID 45 (P): ----- ----- ----- -0.084 0.560 ----- RESID 46 (R): ----- ----- ----- 1.335 1.021 ----- RESID 47 (W): ----- ----- ----- -0.673 0.135 ----- RESID 48 (T): ----- ----- ----- -0.085 1.074 ----- RESID 49 (L): ----- ----- ----- 3.012 0.355 ----- RESID 50 (A): ----- ----- ----- 0.985 -0.244 ----- RESID 51 (P): ----- ----- ----- -5.203 0.840 ----- RESID 52 (I): ----- ----- ----- 2.461 1.750 ----- RESID 53 (W): ----- ----- ----- 3.548 1.415 ----- RESID 54 (G): ----- ----- ----- 1.147 ----- ----- RESID 55 (T): ----- ----- ----- 2.507 -0.982 ----- RESID 56 (L): ----- ----- ----- 0.778 0.433 ----- RESID 57 (Y): ----- ----- ----- 0.357 0.795 ----- RESID 58 (S): ----- ----- ----- 1.152 0.620 ----- RESID 59 (A): ----- ----- ----- 1.366 0.438 ----- RESID 60 (M): ----- ----- ----- -0.080 -0.494 ----- RESID 61 (G): ----- ----- ----- 1.036 ----- ----- RESID 62 (Y): ----- ----- ----- 2.835 0.608 ----- RESID 63 (G): ----- ----- ----- 1.549 ----- ----- RESID 64 (S): ----- ----- ----- 0.658 -0.172 ----- RESID 65 (Y): ----- ----- ----- -0.096 -1.045 ----- RESID 66 (I): ----- ----- ----- 0.632 -0.670 ----- RESID 67 (V): ----- ----- ----- 1.127 0.879 ----- RESID 68 (W): ----- ----- ----- 4.365 0.679 ----- RESID 69 (K): ----- ----- ----- 0.746 0.777 ----- RESID 70 (E): ----- ----- ----- 0.460 0.100 ----- RESID 71 (L): ----- ----- ----- -0.066 0.601 ----- RESID 72 (G): ----- ----- ----- 0.959 ----- ----- RESID 73 (G): ----- ----- ----- -1.923 ----- ----- RESID 74 (F): ----- ----- ----- -1.538 -2.075 ----- RESID 75 (T): ----- ----- ----- 0.544 1.989 ----- RESID 76 (E): ----- ----- ----- 1.414 0.293 ----- RESID 77 (D): ----- ----- ----- 0.798 0.984 ----- RESID 78 (A): ----- ----- ----- -1.337 1.481 ----- RESID 79 (M): ----- ----- ----- 1.563 0.848 ----- RESID 80 (V): ----- ----- ----- 0.005 -0.275 ----- RESID 81 (P): ----- ----- ----- 1.237 0.483 ----- RESID 82 (L): ----- ----- ----- -1.769 0.142 ----- RESID 83 (G): ----- ----- ----- 1.135 ----- ----- RESID 84 (L): ----- ----- ----- 1.897 0.235 ----- RESID 85 (Y): ----- ----- ----- -0.012 1.000 ----- RESID 86 (T): ----- ----- ----- 1.314 -0.558 ----- RESID 87 (G): ----- ----- ----- 1.170 ----- ----- RESID 88 (Q): ----- ----- ----- 0.320 0.722 ----- RESID 89 (L): ----- ----- ----- -0.347 0.703 ----- RESID 90 (A): ----- ----- ----- 0.657 -0.066 ----- RESID 91 (L): ----- ----- ----- 0.254 0.356 ----- RESID 92 (N): ----- ----- ----- 4.185 0.224 ----- RESID 93 (W): ----- ----- ----- -1.389 0.149 ----- RESID 94 (A): ----- ----- ----- 1.069 1.792 ----- RESID 95 (W): ----- ----- ----- 9.070 0.759 ----- RESID 97 (P): ----- ----- ----- 2.456 0.936 ----- RESID 98 (I): ----- ----- ----- 5.526 2.662 ----- RESID 99 (F): ----- ----- ----- 0.115 0.522 ----- RESID 100 (F): ----- ----- ----- 0.922 0.155 ----- RESID 101 (G): ----- ----- ----- 1.995 ----- ----- RESID 102 (A): ----- ----- ----- -1.020 0.886 ----- RESID 103 (R): ----- ----- ----- -0.428 0.560 ----- RESID 104 (Q): ----- ----- ----- -0.702 -1.175 ----- RESID 105 (M): ----- ----- ----- 3.740 4.519 ----- RESID 106 (G): ----- ----- ----- 0.862 ----- ----- RESID 107 (W): ----- ----- ----- 0.480 2.009 ----- RESID 108 (A): ----- ----- ----- 1.937 1.164 ----- RESID 109 (L): ----- ----- ----- 0.882 0.590 ----- RESID 110 (A): ----- ----- ----- 1.118 1.635 ----- RESID 111 (D): ----- ----- ----- 2.307 -1.181 ----- RESID 112 (L): ----- ----- ----- 0.910 0.011 ----- RESID 113 (L): ----- ----- ----- 0.811 0.326 ----- RESID 114 (L): ----- ----- ----- 0.784 1.683 ----- RESID 115 (V): ----- ----- ----- 0.636 1.409 ----- RESID 116 (S): ----- ----- ----- 3.190 0.201 ----- RESID 117 (G): ----- ----- ----- 0.799 ----- ----- RESID 118 (V): ----- ----- ----- 2.526 0.057 ----- RESID 119 (A): ----- ----- ----- 1.101 -0.290 ----- RESID 120 (T): ----- ----- ----- 2.888 -1.167 ----- RESID 121 (A): ----- ----- ----- 0.995 -0.019 ----- RESID 122 (T): ----- ----- ----- 2.397 0.070 ----- RESID 123 (T): ----- ----- ----- 3.275 -0.280 ----- RESID 124 (L): ----- ----- ----- 2.588 0.125 ----- RESID 125 (A): ----- ----- ----- 1.240 0.024 ----- RESID 126 (W): ----- ----- ----- 2.416 0.315 ----- RESID 127 (H): ----- ----- ----- 3.479 1.128 ----- RESID 128 (R): ----- ----- ----- -0.293 0.555 ----- RESID 129 (V): ----- ----- ----- 1.064 1.591 ----- RESID 130 (S): ----- ----- ----- -0.315 -0.602 ----- RESID 131 (P): ----- ----- ----- -0.341 1.644 ----- RESID 132 (P): ----- ----- ----- 2.435 1.135 ----- RESID 133 (A): ----- ----- ----- 0.146 1.205 ----- RESID 134 (A): ----- ----- ----- 1.619 0.546 ----- RESID 135 (R): ----- ----- ----- 0.699 0.381 ----- RESID 136 (L): ----- ----- ----- 0.471 -0.955 ----- RESID 137 (L): ----- ----- ----- -1.383 -0.574 ----- RESID 138 (Y): ----- ----- ----- -2.043 7.241 ----- RESID 139 (P): ----- ----- ----- 1.878 1.020 ----- RESID 140 (Y): ----- ----- ----- 0.716 0.305 ----- RESID 141 (L): ----- ----- ----- 1.305 1.543 ----- RESID 142 (A): ----- ----- ----- 0.261 0.433 ----- RESID 143 (W): ----- ----- ----- 0.807 0.993 ----- RESID 144 (L): ----- ----- ----- 0.648 0.617 ----- RESID 145 (A): ----- ----- ----- 1.603 -0.268 ----- RESID 146 (F): ----- ----- ----- -0.244 0.234 ----- RESID 147 (A): ----- ----- ----- 0.035 0.202 ----- RESID 148 (T): ----- ----- ----- 1.335 -0.203 ----- RESID 149 (V): ----- ----- ----- 2.322 0.503 ----- RESID 150 (L): ----- ----- ----- 0.483 0.095 ----- RESID 151 (N): ----- ----- ----- -0.008 1.877 ----- RESID 152 (Y): ----- ----- ----- 1.420 -0.644 ----- RESID 153 (Y): ----- ----- ----- 1.792 0.219 ----- RESID 154 (V): ----- ----- ----- 0.131 0.740 ----- RESID 155 (W): ----- ----- ----- 1.253 -1.185 ----- RESID 156 (R): ----- ----- ----- 1.038 1.187 ----- RESID 157 (D): ----- ----- ----- 0.601 0.286 ----- RESID 158 (N): ----- ----- ----- -0.339 2.858 ----- RESID 159 (S): ----- ----- ----- 0.499 0.651 ----- RESID 160 (G): ----- ----- ----- 0.881 ----- ----- RESID 161 (R): ----- ----- ----- 1.518 -0.317 ----- RESID 162 (R): ----- ----- ----- 0.041 0.422 ----- RESID 163 (G): ----- ----- ----- 0.802 ----- ----- RESID 164 (G): ----- ----- ----- 1.214 ----- ----- RESID 165 (S): ----- ----- ----- -0.726 1.088 ----- RESID 166 (R): ----- ----- ----- 0.967 0.399 ----- RESID 167 (L): ----- ----- ----- 0.864 0.860 ----- RESID 168 (A): ----- ----- ----- 0.242 0.742 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.912 ppm Count: 166 Average Difference: -0.844 +/- 1.721 ppm DATA CS_STAT_INFO CB RMS: 1.260 ppm Count: 146 Average Difference: -0.494 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 55.800 55.800 64.052 -8.252 RESID 2 (P): CB 33.900 33.900 31.776 2.124 RESID 3 (E): CA 56.800 56.800 57.285 -0.485 RESID 3 (E): CB 28.900 28.900 29.421 -0.521 RESID 4 (S): CA 63.600 63.600 58.802 4.798 RESID 4 (S): CB 62.300 62.300 62.334 -0.034 RESID 5 (W): CA 59.000 59.000 57.154 1.847 RESID 5 (W): CB 30.100 30.100 29.569 0.531 RESID 6 (V): CA 69.400 69.400 67.673 1.727 RESID 6 (V): CB 29.400 29.400 30.521 -1.121 RESID 7 (P): CA 66.500 66.500 65.662 0.838 RESID 7 (P): CB 31.100 31.100 30.793 0.307 RESID 8 (A): CA 55.600 55.600 55.161 0.439 RESID 8 (A): CB 18.400 18.400 18.435 -0.035 RESID 9 (V): CA 66.800 66.800 66.490 0.310 RESID 9 (V): CB 32.400 32.400 31.337 1.063 RESID 10 (G): CA 48.300 48.300 47.402 0.898 RESID 11 (L): CA 58.600 58.600 57.706 0.894 RESID 11 (L): CB 40.400 40.400 41.861 -1.461 RESID 12 (T): CA 68.500 68.500 64.662 3.838 RESID 12 (T): CB 68.600 68.600 69.234 -0.634 RESID 13 (L): CA 56.800 56.800 56.951 -0.151 RESID 13 (L): CB 44.000 44.000 41.993 2.007 RESID 14 (V): CA 69.100 69.100 68.868 0.232 RESID 14 (V): CB 31.100 31.100 28.996 2.104 RESID 15 (P): CA 67.500 67.500 65.077 2.423 RESID 15 (P): CB 32.300 32.300 30.012 2.288 RESID 16 (S): CA 62.900 62.900 60.391 2.509 RESID 16 (S): CB 63.500 63.500 63.017 0.483 RESID 17 (L): CA 58.800 58.800 58.300 0.500 RESID 17 (L): CB 41.400 41.400 41.941 -0.541 RESID 18 (G): CA 45.200 45.200 46.847 -1.647 RESID 19 (G): CA 47.500 47.500 46.434 1.066 RESID 20 (F): CA 62.200 62.200 61.029 1.171 RESID 20 (F): CB 39.000 39.000 39.966 -0.966 RESID 21 (M): CA 59.200 59.200 58.238 0.962 RESID 21 (M): CB 32.900 32.900 32.752 0.148 RESID 22 (G): CA 48.200 48.200 45.659 2.541 RESID 23 (A): CA 55.100 55.100 54.496 0.604 RESID 23 (A): CB 18.700 18.700 18.455 0.245 RESID 24 (Y): CA 62.200 62.200 60.687 1.514 RESID 24 (Y): CB 39.000 39.000 37.936 1.064 RESID 25 (F): CA 60.600 60.600 61.385 -0.785 RESID 25 (F): CB 40.100 40.100 39.161 0.939 RESID 26 (V): CA 63.700 63.700 65.481 -1.781 RESID 26 (V): CB 32.300 32.300 31.139 1.161 RESID 27 (R): CA 57.300 57.300 58.081 -0.781 RESID 27 (R): CB 31.200 31.200 30.221 0.979 RESID 28 (G): CA 46.900 46.900 45.401 1.498 RESID 29 (E): CA 59.500 59.500 57.921 1.579 RESID 29 (E): CB 30.200 30.200 28.729 1.471 RESID 30 (G): CA 48.700 48.700 47.121 1.579 RESID 31 (L): CA 58.400 58.400 57.616 0.784 RESID 31 (L): CB 42.200 42.200 41.561 0.639 RESID 32 (R): CA 60.200 60.200 59.166 1.034 RESID 32 (R): CB 30.600 30.600 30.486 0.114 RESID 33 (W): CA 61.000 61.000 59.322 1.678 RESID 33 (W): CB 27.900 27.900 29.523 -1.623 RESID 34 (Y): CA 61.000 61.000 61.525 -0.525 RESID 34 (Y): CB 40.300 40.300 38.153 2.147 RESID 35 (A): CA 55.300 55.300 53.656 1.644 RESID 35 (A): CB 18.600 18.600 18.463 0.137 RESID 36 (G): CA 45.500 45.500 45.387 0.113 RESID 37 (L): CA 54.500 54.500 52.863 1.637 RESID 37 (L): CB 41.700 41.700 42.804 -1.104 RESID 38 (Q): CA 57.100 57.100 56.088 1.012 RESID 38 (Q): CB 28.700 28.700 28.466 0.234 RESID 39 (K): CA 53.700 53.700 53.117 0.583 RESID 39 (K): CB 32.800 32.800 33.941 -1.141 RESID 40 (P): CA 62.300 62.300 62.824 -0.524 RESID 40 (P): CB 31.600 31.600 31.631 -0.031 RESID 41 (S): CA 61.200 61.200 59.296 1.904 RESID 41 (S): CB 63.700 63.700 63.251 0.449 RESID 42 (W): CA 53.600 53.600 55.187 -1.587 RESID 42 (W): CB 27.800 27.800 27.902 -0.102 RESID 43 (H): CA 56.200 56.200 53.886 2.314 RESID 43 (H): CB 29.600 29.600 30.215 -0.615 RESID 44 (P): CA 61.900 61.900 61.056 0.844 RESID 44 (P): CB 31.300 31.300 31.721 -0.421 RESID 45 (P): CA 62.700 62.700 62.278 0.422 RESID 45 (P): CB 33.300 33.300 32.676 0.624 RESID 46 (R): CA 60.700 60.700 59.703 0.997 RESID 46 (R): CB 30.500 30.500 29.551 0.949 RESID 47 (W): CA 58.900 58.900 58.942 -0.042 RESID 47 (W): CB 28.500 28.500 28.469 0.031 RESID 48 (T): CA 63.800 63.800 64.388 -0.588 RESID 48 (T): CB 70.000 70.000 69.634 0.366 RESID 49 (L): CA 59.200 59.200 55.783 3.417 RESID 49 (L): CB 42.100 42.100 41.465 0.634 RESID 50 (A): CA 57.100 57.100 56.459 0.641 RESID 50 (A): CB 16.000 16.000 16.387 -0.387 RESID 51 (P): CA 59.300 59.300 64.469 -5.168 RESID 51 (P): CB 31.100 31.100 30.110 0.990 RESID 52 (I): CA 66.900 66.900 64.384 2.516 RESID 52 (I): CB 37.800 37.800 36.087 1.713 RESID 53 (W): CA 62.200 62.200 58.412 3.788 RESID 53 (W): CB 30.500 30.500 29.217 1.283 RESID 54 (G): CA 48.200 48.200 47.256 0.944 RESID 55 (T): CA 68.700 68.700 67.229 1.471 RESID 55 (T): CB 67.800 67.800 68.808 -1.008 RESID 56 (L): CA 58.700 58.700 57.761 0.939 RESID 56 (L): CB 42.000 42.000 41.365 0.635 RESID 57 (Y): CA 60.100 60.100 58.978 1.122 RESID 57 (Y): CB 38.600 38.600 37.540 1.060 RESID 58 (S): CA 62.800 62.800 61.532 1.268 RESID 58 (S): CB 63.200 63.200 62.511 0.689 RESID 59 (A): CA 56.200 56.200 55.029 1.171 RESID 59 (A): CB 18.500 18.500 18.073 0.427 RESID 60 (M): CA 59.400 59.400 59.970 -0.570 RESID 60 (M): CB 32.300 32.300 32.879 -0.579 RESID 61 (G): CA 48.400 48.400 47.764 0.636 RESID 62 (Y): CA 62.500 62.500 59.416 3.084 RESID 62 (Y): CB 38.500 38.500 37.913 0.587 RESID 63 (G): CA 48.900 48.900 47.159 1.741 RESID 64 (S): CA 62.400 62.400 60.718 1.682 RESID 64 (S): CB 62.400 62.400 62.904 -0.504 RESID 65 (Y): CA 60.700 60.700 59.843 0.857 RESID 65 (Y): CB 37.000 37.000 37.447 -0.447 RESID 66 (I): CA 65.600 65.600 64.287 1.313 RESID 66 (I): CB 37.000 37.000 37.338 -0.338 RESID 67 (V): CA 67.900 67.900 65.553 2.347 RESID 67 (V): CB 31.500 31.500 31.318 0.182 RESID 68 (W): CA 62.300 62.300 57.389 4.910 RESID 68 (W): CB 29.300 29.300 27.137 2.163 RESID 69 (K): CA 59.400 59.400 59.080 0.320 RESID 69 (K): CB 32.200 32.200 31.199 1.001 RESID 70 (E): CA 58.800 58.800 58.714 0.086 RESID 70 (E): CB 29.600 29.600 29.394 0.206 RESID 71 (L): CA 55.300 55.300 55.280 0.020 RESID 71 (L): CB 42.200 42.200 42.701 -0.501 RESID 72 (G): CA 45.600 45.600 44.731 0.869 RESID 73 (G): CA 42.900 42.900 44.785 -1.885 RESID 74 (F): CA 57.400 57.400 59.318 -1.917 RESID 74 (F): CB 37.600 37.600 39.363 -1.763 RESID 75 (T): CA 60.300 60.300 59.728 0.572 RESID 75 (T): CB 72.200 72.200 70.290 1.909 RESID 76 (E): CA 60.800 60.800 60.439 0.361 RESID 76 (E): CB 29.600 29.600 29.585 0.015 RESID 77 (D): CA 56.800 56.800 56.380 0.420 RESID 77 (D): CB 41.400 41.400 40.187 1.214 RESID 78 (A): CA 52.800 52.800 54.361 -1.561 RESID 78 (A): CB 20.600 20.600 19.517 1.083 RESID 79 (M): CA 60.700 60.700 58.788 1.912 RESID 79 (M): CB 33.300 33.300 32.337 0.963 RESID 80 (V): CA 68.800 68.800 68.340 0.460 RESID 80 (V): CB 29.400 29.400 28.927 0.473 RESID 81 (P): CA 67.400 67.400 66.258 1.142 RESID 81 (P): CB 32.200 32.200 31.867 0.333 RESID 82 (L): CA 56.800 56.800 58.612 -1.812 RESID 82 (L): CB 41.500 41.500 41.826 -0.326 RESID 83 (G): CA 48.200 48.200 46.946 1.254 RESID 84 (L): CA 59.000 59.000 57.257 1.743 RESID 84 (L): CB 42.100 42.100 41.889 0.211 RESID 85 (Y): CA 61.600 61.600 60.386 1.214 RESID 85 (Y): CB 39.600 39.600 38.078 1.522 RESID 86 (T): CA 68.000 68.000 65.808 2.192 RESID 86 (T): CB 67.800 67.800 68.190 -0.390 RESID 87 (G): CA 47.900 47.900 46.653 1.247 RESID 88 (Q): CA 58.700 58.700 58.523 0.177 RESID 88 (Q): CB 29.100 29.100 28.440 0.660 RESID 89 (L): CA 57.800 57.800 57.585 0.215 RESID 89 (L): CB 41.900 41.900 41.265 0.635 RESID 90 (A): CA 55.600 55.600 55.262 0.338 RESID 90 (A): CB 17.900 17.900 18.370 -0.470 RESID 91 (L): CA 58.000 58.000 57.878 0.122 RESID 91 (L): CB 42.200 42.200 41.644 0.556 RESID 92 (N): CA 59.000 59.000 55.246 3.753 RESID 92 (N): CB 39.300 39.300 39.369 -0.069 RESID 93 (W): CA 57.400 57.400 56.215 1.185 RESID 93 (W): CB 29.700 29.700 29.560 0.140 RESID 94 (A): CA 53.600 53.600 52.842 0.758 RESID 94 (A): CB 18.800 18.800 17.240 1.560 RESID 95 (W): CA 65.900 65.900 56.480 9.420 RESID 95 (W): CB 28.700 28.700 27.917 0.783 RESID 97 (P): CA 67.500 67.500 64.798 2.702 RESID 97 (P): CB 32.100 32.100 31.117 0.983 RESID 98 (I): CA 66.600 66.600 60.791 5.809 RESID 98 (I): CB 39.500 39.500 36.454 3.046 RESID 99 (F): CA 62.300 62.300 62.168 0.132 RESID 99 (F): CB 39.700 39.700 39.169 0.531 RESID 100 (F): CA 61.200 61.200 58.126 3.074 RESID 100 (F): CB 39.400 39.400 38.301 1.099 RESID 101 (G): CA 47.600 47.600 45.485 2.115 RESID 102 (A): CA 52.000 52.000 52.466 -0.466 RESID 102 (A): CB 18.600 18.600 17.754 0.846 RESID 103 (R): CA 55.600 55.600 57.416 -1.816 RESID 103 (R): CB 31.000 31.000 29.892 1.108 RESID 104 (Q): CA 53.300 53.300 53.911 -0.611 RESID 104 (Q): CB 29.200 29.200 30.841 -1.641 RESID 105 (M): CA 60.600 60.600 57.398 3.203 RESID 105 (M): CB 36.100 36.100 31.477 4.623 RESID 106 (G): CA 46.500 46.500 46.152 0.348 RESID 107 (W): CA 59.800 59.800 57.159 2.641 RESID 107 (W): CB 30.200 30.200 27.318 2.882 RESID 108 (A): CA 55.700 55.700 54.114 1.586 RESID 108 (A): CB 19.300 19.300 18.088 1.212 RESID 109 (L): CA 58.700 58.700 57.781 0.919 RESID 109 (L): CB 41.900 41.900 40.961 0.939 RESID 110 (A): CA 56.000 56.000 55.053 0.947 RESID 110 (A): CB 18.700 18.700 17.277 1.423 RESID 111 (D): CA 58.400 58.400 56.371 2.029 RESID 111 (D): CB 38.400 38.400 39.826 -1.426 RESID 112 (L): CA 58.600 58.600 57.806 0.794 RESID 112 (L): CB 41.700 41.700 41.734 -0.034 RESID 113 (L): CA 58.900 58.900 58.258 0.642 RESID 113 (L): CB 42.100 42.100 41.779 0.321 RESID 114 (L): CA 58.800 58.800 58.259 0.541 RESID 114 (L): CB 42.100 42.100 40.914 1.186 RESID 115 (V): CA 68.000 68.000 67.206 0.795 RESID 115 (V): CB 32.200 32.200 30.764 1.436 RESID 116 (S): CA 63.900 63.900 60.882 3.018 RESID 116 (S): CB 63.000 63.000 62.971 0.029 RESID 117 (G): CA 48.000 48.000 47.126 0.874 RESID 118 (V): CA 67.200 67.200 65.239 1.961 RESID 118 (V): CB 31.700 31.700 32.160 -0.460 RESID 119 (A): CA 56.600 56.600 55.453 1.147 RESID 119 (A): CB 18.500 18.500 18.342 0.158 RESID 120 (T): CA 69.400 69.400 66.112 3.288 RESID 120 (T): CB 67.600 67.600 68.291 -0.691 RESID 121 (A): CA 56.200 56.200 55.306 0.894 RESID 121 (A): CB 18.200 18.200 18.237 -0.037 RESID 122 (T): CA 68.200 68.200 65.807 2.393 RESID 122 (T): CB 68.400 68.400 68.073 0.327 RESID 123 (T): CA 68.700 68.700 65.938 2.763 RESID 123 (T): CB 68.800 68.800 68.720 0.080 RESID 124 (L): CA 59.000 59.000 56.662 2.338 RESID 124 (L): CB 42.100 42.100 41.373 0.727 RESID 125 (A): CA 55.500 55.500 54.200 1.300 RESID 125 (A): CB 18.800 18.800 18.505 0.295 RESID 126 (W): CA 60.600 60.600 58.507 2.093 RESID 126 (W): CB 29.200 29.200 28.955 0.245 RESID 127 (H): CA 61.900 61.900 58.416 3.484 RESID 127 (H): CB 30.700 30.700 29.506 1.194 RESID 128 (R): CA 58.500 58.500 58.569 -0.069 RESID 128 (R): CB 30.800 30.800 30.089 0.711 RESID 129 (V): CA 63.900 63.900 64.134 -0.234 RESID 129 (V): CB 34.200 34.200 32.710 1.490 RESID 130 (S): CA 55.500 55.500 55.424 0.076 RESID 130 (S): CB 63.400 63.400 64.646 -1.246 RESID 131 (P): CA 63.800 63.800 64.507 -0.707 RESID 131 (P): CB 32.300 32.300 30.772 1.528 RESID 132 (P): CA 67.400 67.400 64.887 2.513 RESID 132 (P): CB 32.400 32.400 31.112 1.288 RESID 133 (A): CA 55.400 55.400 54.864 0.536 RESID 133 (A): CB 19.200 19.200 18.142 1.058 RESID 134 (A): CA 55.800 55.800 54.071 1.729 RESID 134 (A): CB 18.600 18.600 18.083 0.517 RESID 135 (R): CA 58.600 58.600 57.645 0.955 RESID 135 (R): CB 30.500 30.500 30.059 0.441 RESID 136 (L): CA 57.600 57.600 56.719 0.881 RESID 136 (L): CB 41.200 41.200 42.314 -1.114 RESID 137 (L): CA 55.000 55.000 55.808 -0.808 RESID 137 (L): CB 42.200 42.200 42.591 -0.391 RESID 138 (Y): CA 60.500 60.500 62.226 -1.726 RESID 138 (Y): CB 42.700 42.700 35.200 7.500 RESID 139 (P): CA 65.900 65.900 64.293 1.607 RESID 139 (P): CB 31.000 31.000 30.075 0.925 RESID 140 (Y): CA 58.800 58.800 56.956 1.844 RESID 140 (Y): CB 38.200 38.200 37.315 0.886 RESID 141 (L): CA 58.500 58.500 57.498 1.002 RESID 141 (L): CB 41.600 41.600 40.876 0.724 RESID 142 (A): CA 55.600 55.600 54.945 0.655 RESID 142 (A): CB 18.400 18.400 18.046 0.354 RESID 143 (W): CA 60.300 60.300 59.499 0.801 RESID 143 (W): CB 30.300 30.300 29.585 0.715 RESID 144 (L): CA 58.100 58.100 57.319 0.781 RESID 144 (L): CB 41.500 41.500 40.983 0.517 RESID 145 (A): CA 56.200 56.200 54.580 1.620 RESID 145 (A): CB 17.700 17.700 17.988 -0.288 RESID 146 (F): CA 61.100 61.100 61.244 -0.144 RESID 146 (F): CB 39.400 39.400 39.214 0.186 RESID 147 (A): CA 55.100 55.100 55.222 -0.122 RESID 147 (A): CB 17.800 17.800 17.731 0.069 RESID 148 (T): CA 68.400 68.400 67.151 1.249 RESID 148 (T): CB 68.100 68.100 68.447 -0.347 RESID 149 (V): CA 68.000 68.000 66.219 1.781 RESID 149 (V): CB 31.700 31.700 31.524 0.176 RESID 150 (L): CA 59.400 59.400 58.762 0.638 RESID 150 (L): CB 42.100 42.100 41.869 0.231 RESID 151 (N): CA 56.500 56.500 56.758 -0.258 RESID 151 (N): CB 40.700 40.700 38.309 2.391 RESID 152 (Y): CA 63.500 63.500 62.052 1.448 RESID 152 (Y): CB 37.900 37.900 38.442 -0.542 RESID 153 (Y): CA 64.000 64.000 62.331 1.669 RESID 153 (Y): CB 39.000 39.000 38.684 0.316 RESID 154 (V): CA 67.300 67.300 67.217 0.083 RESID 154 (V): CB 32.700 32.700 31.139 1.561 RESID 155 (W): CA 61.300 61.300 60.673 0.626 RESID 155 (W): CB 28.300 28.300 28.170 0.130 RESID 156 (R): CA 59.400 59.400 58.854 0.546 RESID 156 (R): CB 30.500 30.500 29.398 1.102 RESID 157 (D): CA 56.400 56.400 56.169 0.231 RESID 157 (D): CB 41.500 41.500 40.571 0.929 RESID 158 (N): CA 53.900 53.900 54.535 -0.635 RESID 158 (N): CB 41.700 41.700 39.640 2.060 RESID 159 (S): CA 60.000 60.000 57.398 2.602 RESID 159 (S): CB 64.300 64.300 65.445 -1.145 RESID 160 (G): CA 45.700 45.700 44.645 1.055 RESID 161 (R): CA 56.600 56.600 56.668 -0.068 RESID 161 (R): CB 31.100 31.100 30.282 0.818 RESID 162 (R): CA 56.600 56.600 55.897 0.703 RESID 162 (R): CB 31.000 31.000 30.781 0.219 RESID 163 (G): CA 45.800 45.800 44.358 1.442 RESID 164 (G): CA 45.700 45.700 44.700 1.000 RESID 165 (S): CA 58.800 58.800 58.455 0.345 RESID 165 (S): CB 64.400 64.400 63.529 0.871 RESID 166 (R): CA 56.600 56.600 57.953 -1.353 RESID 166 (R): CB 31.100 31.100 31.002 0.098 RESID 167 (L): CA 55.700 55.700 54.736 0.964 RESID 167 (L): CB 42.800 42.800 42.949 -0.149 RESID 168 (A): CA 52.600 52.600 51.920 0.680 RESID 168 (A): CB 19.700 19.700 18.637 1.063 N HA C CA CB H RESID 3 (E): ----- ----- ----- -0.485 -0.521 ----- RESID 4 (S): ----- ----- ----- 4.798 -0.034 ----- RESID 5 (W): ----- ----- ----- 1.847 0.531 ----- RESID 6 (V): ----- ----- ----- 1.727 -1.121 ----- RESID 7 (P): ----- ----- ----- 0.838 0.307 ----- RESID 8 (A): ----- ----- ----- 0.439 -0.035 ----- RESID 9 (V): ----- ----- ----- 0.310 1.063 ----- RESID 10 (G): ----- ----- ----- 0.898 ----- ----- RESID 11 (L): ----- ----- ----- 0.894 -1.461 ----- RESID 12 (T): ----- ----- ----- 3.838 -0.634 ----- RESID 13 (L): ----- ----- ----- -0.151 2.007 ----- RESID 14 (V): ----- ----- ----- 0.232 2.104 ----- RESID 15 (P): ----- ----- ----- 2.423 2.288 ----- RESID 16 (S): ----- ----- ----- 2.509 0.483 ----- RESID 17 (L): ----- ----- ----- 0.500 -0.541 ----- RESID 18 (G): ----- ----- ----- -1.647 ----- ----- RESID 19 (G): ----- ----- ----- 1.066 ----- ----- RESID 20 (F): ----- ----- ----- 1.171 -0.966 ----- RESID 21 (M): ----- ----- ----- 0.962 0.148 ----- RESID 22 (G): ----- ----- ----- 2.541 ----- ----- RESID 23 (A): ----- ----- ----- 0.604 0.245 ----- RESID 24 (Y): ----- ----- ----- 1.514 1.064 ----- RESID 25 (F): ----- ----- ----- -0.785 0.939 ----- RESID 26 (V): ----- ----- ----- -1.781 1.161 ----- RESID 27 (R): ----- ----- ----- -0.781 0.979 ----- RESID 28 (G): ----- ----- ----- 1.498 ----- ----- RESID 29 (E): ----- ----- ----- 1.579 1.471 ----- RESID 30 (G): ----- ----- ----- 1.579 ----- ----- RESID 31 (L): ----- ----- ----- 0.784 0.639 ----- RESID 32 (R): ----- ----- ----- 1.034 0.114 ----- RESID 33 (W): ----- ----- ----- 1.678 -1.623 ----- RESID 34 (Y): ----- ----- ----- -0.525 2.147 ----- RESID 35 (A): ----- ----- ----- 1.644 0.137 ----- RESID 36 (G): ----- ----- ----- 0.113 ----- ----- RESID 37 (L): ----- ----- ----- 1.637 -1.104 ----- RESID 38 (Q): ----- ----- ----- 1.012 0.234 ----- RESID 39 (K): ----- ----- ----- 0.583 -1.141 ----- RESID 40 (P): ----- ----- ----- -0.524 -0.031 ----- RESID 41 (S): ----- ----- ----- 1.904 0.449 ----- RESID 42 (W): ----- ----- ----- -1.587 -0.102 ----- RESID 43 (H): ----- ----- ----- 2.314 -0.615 ----- RESID 44 (P): ----- ----- ----- 0.844 -0.421 ----- RESID 45 (P): ----- ----- ----- 0.422 0.624 ----- RESID 46 (R): ----- ----- ----- 0.997 0.949 ----- RESID 47 (W): ----- ----- ----- -0.042 0.031 ----- RESID 48 (T): ----- ----- ----- -0.588 0.366 ----- RESID 49 (L): ----- ----- ----- 3.417 0.634 ----- RESID 50 (A): ----- ----- ----- 0.641 -0.387 ----- RESID 51 (P): ----- ----- ----- -5.168 0.990 ----- RESID 52 (I): ----- ----- ----- 2.516 1.713 ----- RESID 53 (W): ----- ----- ----- 3.788 1.283 ----- RESID 54 (G): ----- ----- ----- 0.944 ----- ----- RESID 55 (T): ----- ----- ----- 1.471 -1.008 ----- RESID 56 (L): ----- ----- ----- 0.939 0.635 ----- RESID 57 (Y): ----- ----- ----- 1.122 1.060 ----- RESID 58 (S): ----- ----- ----- 1.268 0.689 ----- RESID 59 (A): ----- ----- ----- 1.171 0.427 ----- RESID 60 (M): ----- ----- ----- -0.570 -0.579 ----- RESID 61 (G): ----- ----- ----- 0.636 ----- ----- RESID 62 (Y): ----- ----- ----- 3.084 0.587 ----- RESID 63 (G): ----- ----- ----- 1.741 ----- ----- RESID 64 (S): ----- ----- ----- 1.682 -0.504 ----- RESID 65 (Y): ----- ----- ----- 0.857 -0.447 ----- RESID 66 (I): ----- ----- ----- 1.313 -0.338 ----- RESID 67 (V): ----- ----- ----- 2.347 0.182 ----- RESID 68 (W): ----- ----- ----- 4.910 2.163 ----- RESID 69 (K): ----- ----- ----- 0.320 1.001 ----- RESID 70 (E): ----- ----- ----- 0.086 0.206 ----- RESID 71 (L): ----- ----- ----- 0.020 -0.501 ----- RESID 72 (G): ----- ----- ----- 0.869 ----- ----- RESID 73 (G): ----- ----- ----- -1.885 ----- ----- RESID 74 (F): ----- ----- ----- -1.917 -1.763 ----- RESID 75 (T): ----- ----- ----- 0.572 1.909 ----- RESID 76 (E): ----- ----- ----- 0.361 0.015 ----- RESID 77 (D): ----- ----- ----- 0.420 1.214 ----- RESID 78 (A): ----- ----- ----- -1.561 1.083 ----- RESID 79 (M): ----- ----- ----- 1.912 0.963 ----- RESID 80 (V): ----- ----- ----- 0.460 0.473 ----- RESID 81 (P): ----- ----- ----- 1.142 0.333 ----- RESID 82 (L): ----- ----- ----- -1.812 -0.326 ----- RESID 83 (G): ----- ----- ----- 1.254 ----- ----- RESID 84 (L): ----- ----- ----- 1.743 0.211 ----- RESID 85 (Y): ----- ----- ----- 1.214 1.522 ----- RESID 86 (T): ----- ----- ----- 2.192 -0.390 ----- RESID 87 (G): ----- ----- ----- 1.247 ----- ----- RESID 88 (Q): ----- ----- ----- 0.177 0.660 ----- RESID 89 (L): ----- ----- ----- 0.215 0.635 ----- RESID 90 (A): ----- ----- ----- 0.338 -0.470 ----- RESID 91 (L): ----- ----- ----- 0.122 0.556 ----- RESID 92 (N): ----- ----- ----- 3.753 -0.069 ----- RESID 93 (W): ----- ----- ----- 1.185 0.140 ----- RESID 94 (A): ----- ----- ----- 0.758 1.560 ----- RESID 95 (W): ----- ----- ----- 9.420 0.783 ----- RESID 97 (P): ----- ----- ----- 2.702 0.983 ----- RESID 98 (I): ----- ----- ----- 5.809 3.046 ----- RESID 99 (F): ----- ----- ----- 0.132 0.531 ----- RESID 100 (F): ----- ----- ----- 3.074 1.099 ----- RESID 101 (G): ----- ----- ----- 2.115 ----- ----- RESID 102 (A): ----- ----- ----- -0.466 0.846 ----- RESID 103 (R): ----- ----- ----- -1.816 1.108 ----- RESID 104 (Q): ----- ----- ----- -0.611 -1.641 ----- RESID 105 (M): ----- ----- ----- 3.203 4.623 ----- RESID 106 (G): ----- ----- ----- 0.348 ----- ----- RESID 107 (W): ----- ----- ----- 2.641 2.882 ----- RESID 108 (A): ----- ----- ----- 1.586 1.212 ----- RESID 109 (L): ----- ----- ----- 0.919 0.939 ----- RESID 110 (A): ----- ----- ----- 0.947 1.423 ----- RESID 111 (D): ----- ----- ----- 2.029 -1.426 ----- RESID 112 (L): ----- ----- ----- 0.794 -0.034 ----- RESID 113 (L): ----- ----- ----- 0.642 0.321 ----- RESID 114 (L): ----- ----- ----- 0.541 1.186 ----- RESID 115 (V): ----- ----- ----- 0.795 1.436 ----- RESID 116 (S): ----- ----- ----- 3.018 0.029 ----- RESID 117 (G): ----- ----- ----- 0.874 ----- ----- RESID 118 (V): ----- ----- ----- 1.961 -0.460 ----- RESID 119 (A): ----- ----- ----- 1.147 0.158 ----- RESID 120 (T): ----- ----- ----- 3.288 -0.691 ----- RESID 121 (A): ----- ----- ----- 0.894 -0.037 ----- RESID 122 (T): ----- ----- ----- 2.393 0.327 ----- RESID 123 (T): ----- ----- ----- 2.763 0.080 ----- RESID 124 (L): ----- ----- ----- 2.338 0.727 ----- RESID 125 (A): ----- ----- ----- 1.300 0.295 ----- RESID 126 (W): ----- ----- ----- 2.093 0.245 ----- RESID 127 (H): ----- ----- ----- 3.484 1.194 ----- RESID 128 (R): ----- ----- ----- -0.069 0.711 ----- RESID 129 (V): ----- ----- ----- -0.234 1.490 ----- RESID 130 (S): ----- ----- ----- 0.076 -1.246 ----- RESID 131 (P): ----- ----- ----- -0.707 1.528 ----- RESID 132 (P): ----- ----- ----- 2.513 1.288 ----- RESID 133 (A): ----- ----- ----- 0.536 1.058 ----- RESID 134 (A): ----- ----- ----- 1.729 0.517 ----- RESID 135 (R): ----- ----- ----- 0.955 0.441 ----- RESID 136 (L): ----- ----- ----- 0.881 -1.114 ----- RESID 137 (L): ----- ----- ----- -0.808 -0.391 ----- RESID 138 (Y): ----- ----- ----- -1.726 7.500 ----- RESID 139 (P): ----- ----- ----- 1.607 0.925 ----- RESID 140 (Y): ----- ----- ----- 1.844 0.886 ----- RESID 141 (L): ----- ----- ----- 1.002 0.724 ----- RESID 142 (A): ----- ----- ----- 0.655 0.354 ----- RESID 143 (W): ----- ----- ----- 0.801 0.715 ----- RESID 144 (L): ----- ----- ----- 0.781 0.517 ----- RESID 145 (A): ----- ----- ----- 1.620 -0.288 ----- RESID 146 (F): ----- ----- ----- -0.144 0.186 ----- RESID 147 (A): ----- ----- ----- -0.122 0.069 ----- RESID 148 (T): ----- ----- ----- 1.249 -0.347 ----- RESID 149 (V): ----- ----- ----- 1.781 0.176 ----- RESID 150 (L): ----- ----- ----- 0.638 0.231 ----- RESID 151 (N): ----- ----- ----- -0.258 2.391 ----- RESID 152 (Y): ----- ----- ----- 1.448 -0.542 ----- RESID 153 (Y): ----- ----- ----- 1.669 0.316 ----- RESID 154 (V): ----- ----- ----- 0.083 1.561 ----- RESID 155 (W): ----- ----- ----- 0.626 0.130 ----- RESID 156 (R): ----- ----- ----- 0.546 1.102 ----- RESID 157 (D): ----- ----- ----- 0.231 0.929 ----- RESID 158 (N): ----- ----- ----- -0.635 2.060 ----- RESID 159 (S): ----- ----- ----- 2.602 -1.145 ----- RESID 160 (G): ----- ----- ----- 1.055 ----- ----- RESID 161 (R): ----- ----- ----- -0.068 0.818 ----- RESID 162 (R): ----- ----- ----- 0.703 0.219 ----- RESID 163 (G): ----- ----- ----- 1.442 ----- ----- RESID 164 (G): ----- ----- ----- 1.000 ----- ----- RESID 165 (S): ----- ----- ----- 0.345 0.871 ----- RESID 166 (R): ----- ----- ----- -1.353 0.098 ----- RESID 167 (L): ----- ----- ----- 0.964 -0.149 ----- RESID 168 (A): ----- ----- ----- 0.680 1.063 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.957 ppm Count: 166 Average Difference: -0.959 +/- 1.712 ppm DATA CS_STAT_INFO CB RMS: 1.248 ppm Count: 146 Average Difference: -0.515 +/- 1.140 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 55.800 55.800 63.235 -7.435 RESID 2 (P): CB 33.900 33.900 32.270 1.630 RESID 3 (E): CA 56.800 56.800 56.260 0.540 RESID 3 (E): CB 28.900 28.900 30.505 -1.605 RESID 4 (S): CA 63.600 63.600 58.527 5.073 RESID 4 (S): CB 62.300 62.300 63.583 -1.283 RESID 5 (W): CA 59.000 59.000 57.525 1.476 RESID 5 (W): CB 30.100 30.100 30.053 0.047 RESID 6 (V): CA 69.400 69.400 66.888 2.512 RESID 6 (V): CB 29.400 29.400 29.600 -0.200 RESID 7 (P): CA 66.500 66.500 66.314 0.186 RESID 7 (P): CB 31.100 31.100 30.505 0.596 RESID 8 (A): CA 55.600 55.600 55.041 0.559 RESID 8 (A): CB 18.400 18.400 18.462 -0.062 RESID 9 (V): CA 66.800 66.800 66.064 0.737 RESID 9 (V): CB 32.400 32.400 31.614 0.786 RESID 10 (G): CA 48.300 48.300 47.395 0.905 RESID 11 (L): CA 58.600 58.600 57.521 1.079 RESID 11 (L): CB 40.400 40.400 41.626 -1.226 RESID 12 (T): CA 68.500 68.500 64.766 3.734 RESID 12 (T): CB 68.600 68.600 69.093 -0.493 RESID 13 (L): CA 56.800 56.800 56.980 -0.180 RESID 13 (L): CB 44.000 44.000 41.934 2.067 RESID 14 (V): CA 69.100 69.100 68.673 0.427 RESID 14 (V): CB 31.100 31.100 28.846 2.254 RESID 15 (P): CA 67.500 67.500 65.555 1.945 RESID 15 (P): CB 32.300 32.300 30.112 2.188 RESID 16 (S): CA 62.900 62.900 60.997 1.903 RESID 16 (S): CB 63.500 63.500 63.011 0.489 RESID 17 (L): CA 58.800 58.800 57.721 1.079 RESID 17 (L): CB 41.400 41.400 41.733 -0.333 RESID 18 (G): CA 45.200 45.200 47.396 -2.196 RESID 19 (G): CA 47.500 47.500 46.486 1.014 RESID 20 (F): CA 62.200 62.200 60.525 1.675 RESID 20 (F): CB 39.000 39.000 39.462 -0.463 RESID 21 (M): CA 59.200 59.200 57.931 1.269 RESID 21 (M): CB 32.900 32.900 32.587 0.313 RESID 22 (G): CA 48.200 48.200 45.554 2.646 RESID 23 (A): CA 55.100 55.100 54.334 0.766 RESID 23 (A): CB 18.700 18.700 18.432 0.268 RESID 24 (Y): CA 62.200 62.200 60.306 1.894 RESID 24 (Y): CB 39.000 39.000 37.719 1.280 RESID 25 (F): CA 60.600 60.600 61.608 -1.008 RESID 25 (F): CB 40.100 40.100 38.857 1.243 RESID 26 (V): CA 63.700 63.700 65.074 -1.374 RESID 26 (V): CB 32.300 32.300 31.642 0.658 RESID 27 (R): CA 57.300 57.300 59.327 -2.027 RESID 27 (R): CB 31.200 31.200 30.080 1.120 RESID 28 (G): CA 46.900 46.900 45.219 1.681 RESID 29 (E): CA 59.500 59.500 58.376 1.124 RESID 29 (E): CB 30.200 30.200 28.385 1.815 RESID 30 (G): CA 48.700 48.700 47.077 1.623 RESID 31 (L): CA 58.400 58.400 57.635 0.765 RESID 31 (L): CB 42.200 42.200 41.565 0.636 RESID 32 (R): CA 60.200 60.200 59.013 1.187 RESID 32 (R): CB 30.600 30.600 30.567 0.033 RESID 33 (W): CA 61.000 61.000 59.923 1.077 RESID 33 (W): CB 27.900 27.900 29.456 -1.556 RESID 34 (Y): CA 61.000 61.000 61.550 -0.549 RESID 34 (Y): CB 40.300 40.300 38.333 1.967 RESID 35 (A): CA 55.300 55.300 53.748 1.552 RESID 35 (A): CB 18.600 18.600 18.609 -0.009 RESID 36 (G): CA 45.500 45.500 45.663 -0.164 RESID 37 (L): CA 54.500 54.500 52.651 1.849 RESID 37 (L): CB 41.700 41.700 42.537 -0.837 RESID 38 (Q): CA 57.100 57.100 55.400 1.700 RESID 38 (Q): CB 28.700 28.700 28.587 0.114 RESID 39 (K): CA 53.700 53.700 53.121 0.579 RESID 39 (K): CB 32.800 32.800 33.097 -0.297 RESID 40 (P): CA 62.300 62.300 62.180 0.120 RESID 40 (P): CB 31.600 31.600 31.736 -0.136 RESID 41 (S): CA 61.200 61.200 59.671 1.529 RESID 41 (S): CB 63.700 63.700 63.089 0.611 RESID 42 (W): CA 53.600 53.600 55.589 -1.989 RESID 42 (W): CB 27.800 27.800 27.966 -0.166 RESID 43 (H): CA 56.200 56.200 53.711 2.489 RESID 43 (H): CB 29.600 29.600 30.000 -0.400 RESID 44 (P): CA 61.900 61.900 60.697 1.203 RESID 44 (P): CB 31.300 31.300 31.713 -0.413 RESID 45 (P): CA 62.700 62.700 62.933 -0.233 RESID 45 (P): CB 33.300 33.300 32.472 0.828 RESID 46 (R): CA 60.700 60.700 59.237 1.463 RESID 46 (R): CB 30.500 30.500 29.713 0.787 RESID 47 (W): CA 58.900 58.900 59.492 -0.592 RESID 47 (W): CB 28.500 28.500 28.471 0.029 RESID 48 (T): CA 63.800 63.800 63.956 -0.156 RESID 48 (T): CB 70.000 70.000 68.909 1.091 RESID 49 (L): CA 59.200 59.200 56.139 3.061 RESID 49 (L): CB 42.100 42.100 41.910 0.190 RESID 50 (A): CA 57.100 57.100 56.511 0.589 RESID 50 (A): CB 16.000 16.000 16.347 -0.347 RESID 51 (P): CA 59.300 59.300 64.460 -5.160 RESID 51 (P): CB 31.100 31.100 30.268 0.832 RESID 52 (I): CA 66.900 66.900 64.431 2.469 RESID 52 (I): CB 37.800 37.800 36.139 1.661 RESID 53 (W): CA 62.200 62.200 58.335 3.865 RESID 53 (W): CB 30.500 30.500 29.162 1.338 RESID 54 (G): CA 48.200 48.200 47.221 0.979 RESID 55 (T): CA 68.700 68.700 67.482 1.218 RESID 55 (T): CB 67.800 67.800 68.862 -1.062 RESID 56 (L): CA 58.700 58.700 57.708 0.992 RESID 56 (L): CB 42.000 42.000 41.398 0.602 RESID 57 (Y): CA 60.100 60.100 59.840 0.260 RESID 57 (Y): CB 38.600 38.600 37.542 1.058 RESID 58 (S): CA 62.800 62.800 62.414 0.386 RESID 58 (S): CB 63.200 63.200 62.352 0.848 RESID 59 (A): CA 56.200 56.200 54.903 1.297 RESID 59 (A): CB 18.500 18.500 18.142 0.358 RESID 60 (M): CA 59.400 59.400 59.748 -0.348 RESID 60 (M): CB 32.300 32.300 32.815 -0.515 RESID 61 (G): CA 48.400 48.400 47.871 0.529 RESID 62 (Y): CA 62.500 62.500 60.340 2.160 RESID 62 (Y): CB 38.500 38.500 37.975 0.525 RESID 63 (G): CA 48.900 48.900 47.087 1.813 RESID 64 (S): CA 62.400 62.400 61.143 1.257 RESID 64 (S): CB 62.400 62.400 62.938 -0.538 RESID 65 (Y): CA 60.700 60.700 61.080 -0.380 RESID 65 (Y): CB 37.000 37.000 37.993 -0.993 RESID 66 (I): CA 65.600 65.600 64.658 0.942 RESID 66 (I): CB 37.000 37.000 37.673 -0.673 RESID 67 (V): CA 67.900 67.900 67.165 0.735 RESID 67 (V): CB 31.500 31.500 30.052 1.448 RESID 68 (W): CA 62.300 62.300 57.901 4.399 RESID 68 (W): CB 29.300 29.300 28.514 0.786 RESID 69 (K): CA 59.400 59.400 58.655 0.745 RESID 69 (K): CB 32.200 32.200 31.302 0.898 RESID 70 (E): CA 58.800 58.800 58.355 0.445 RESID 70 (E): CB 29.600 29.600 29.453 0.147 RESID 71 (L): CA 55.300 55.300 55.364 -0.064 RESID 71 (L): CB 42.200 42.200 42.096 0.104 RESID 72 (G): CA 45.600 45.600 44.732 0.868 RESID 73 (G): CA 42.900 42.900 44.943 -2.043 RESID 74 (F): CA 57.400 57.400 58.901 -1.501 RESID 74 (F): CB 37.600 37.600 39.600 -2.001 RESID 75 (T): CA 60.300 60.300 59.645 0.655 RESID 75 (T): CB 72.200 72.200 70.058 2.141 RESID 76 (E): CA 60.800 60.800 60.072 0.728 RESID 76 (E): CB 29.600 29.600 29.296 0.304 RESID 77 (D): CA 56.800 56.800 55.764 1.036 RESID 77 (D): CB 41.400 41.400 40.842 0.559 RESID 78 (A): CA 52.800 52.800 54.112 -1.312 RESID 78 (A): CB 20.600 20.600 19.444 1.156 RESID 79 (M): CA 60.700 60.700 59.307 1.393 RESID 79 (M): CB 33.300 33.300 32.301 0.999 RESID 80 (V): CA 68.800 68.800 68.784 0.016 RESID 80 (V): CB 29.400 29.400 29.550 -0.151 RESID 81 (P): CA 67.400 67.400 66.478 0.922 RESID 81 (P): CB 32.200 32.200 31.860 0.340 RESID 82 (L): CA 56.800 56.800 58.732 -1.932 RESID 82 (L): CB 41.500 41.500 41.572 -0.072 RESID 83 (G): CA 48.200 48.200 47.206 0.994 RESID 84 (L): CA 59.000 59.000 57.052 1.948 RESID 84 (L): CB 42.100 42.100 41.873 0.227 RESID 85 (Y): CA 61.600 61.600 61.107 0.493 RESID 85 (Y): CB 39.600 39.600 38.132 1.468 RESID 86 (T): CA 68.000 68.000 65.527 2.473 RESID 86 (T): CB 67.800 67.800 68.441 -0.641 RESID 87 (G): CA 47.900 47.900 46.797 1.103 RESID 88 (Q): CA 58.700 58.700 58.576 0.124 RESID 88 (Q): CB 29.100 29.100 28.559 0.541 RESID 89 (L): CA 57.800 57.800 57.554 0.246 RESID 89 (L): CB 41.900 41.900 41.212 0.688 RESID 90 (A): CA 55.600 55.600 55.181 0.418 RESID 90 (A): CB 17.900 17.900 18.260 -0.360 RESID 91 (L): CA 58.000 58.000 57.886 0.113 RESID 91 (L): CB 42.200 42.200 41.626 0.574 RESID 92 (N): CA 59.000 59.000 55.462 3.538 RESID 92 (N): CB 39.300 39.300 39.782 -0.482 RESID 93 (W): CA 57.400 57.400 56.449 0.951 RESID 93 (W): CB 29.700 29.700 29.346 0.354 RESID 94 (A): CA 53.600 53.600 52.805 0.795 RESID 94 (A): CB 18.800 18.800 17.274 1.526 RESID 95 (W): CA 65.900 65.900 56.555 9.345 RESID 95 (W): CB 28.700 28.700 27.926 0.774 RESID 97 (P): CA 67.500 67.500 64.917 2.583 RESID 97 (P): CB 32.100 32.100 31.245 0.855 RESID 98 (I): CA 66.600 66.600 60.662 5.938 RESID 98 (I): CB 39.500 39.500 36.967 2.533 RESID 99 (F): CA 62.300 62.300 62.715 -0.415 RESID 99 (F): CB 39.700 39.700 38.721 0.979 RESID 100 (F): CA 61.200 61.200 59.763 1.437 RESID 100 (F): CB 39.400 39.400 38.451 0.949 RESID 101 (G): CA 47.600 47.600 45.911 1.689 RESID 102 (A): CA 52.000 52.000 53.131 -1.131 RESID 102 (A): CB 18.600 18.600 17.632 0.968 RESID 103 (R): CA 55.600 55.600 56.953 -1.353 RESID 103 (R): CB 31.000 31.000 30.180 0.820 RESID 104 (Q): CA 53.300 53.300 53.777 -0.477 RESID 104 (Q): CB 29.200 29.200 30.413 -1.213 RESID 105 (M): CA 60.600 60.600 57.775 2.825 RESID 105 (M): CB 36.100 36.100 31.737 4.363 RESID 106 (G): CA 46.500 46.500 46.146 0.354 RESID 107 (W): CA 59.800 59.800 58.650 1.151 RESID 107 (W): CB 30.200 30.200 28.045 2.155 RESID 108 (A): CA 55.700 55.700 53.553 2.147 RESID 108 (A): CB 19.300 19.300 18.485 0.815 RESID 109 (L): CA 58.700 58.700 57.267 1.433 RESID 109 (L): CB 41.900 41.900 41.096 0.804 RESID 110 (A): CA 56.000 56.000 55.357 0.643 RESID 110 (A): CB 18.700 18.700 17.107 1.593 RESID 111 (D): CA 58.400 58.400 55.853 2.547 RESID 111 (D): CB 38.400 38.400 39.512 -1.112 RESID 112 (L): CA 58.600 58.600 57.566 1.034 RESID 112 (L): CB 41.700 41.700 41.602 0.098 RESID 113 (L): CA 58.900 58.900 58.192 0.708 RESID 113 (L): CB 42.100 42.100 41.752 0.348 RESID 114 (L): CA 58.800 58.800 58.208 0.592 RESID 114 (L): CB 42.100 42.100 40.708 1.392 RESID 115 (V): CA 68.000 68.000 67.482 0.518 RESID 115 (V): CB 32.200 32.200 30.979 1.221 RESID 116 (S): CA 63.900 63.900 60.733 3.167 RESID 116 (S): CB 63.000 63.000 62.757 0.243 RESID 117 (G): CA 48.000 48.000 47.311 0.689 RESID 118 (V): CA 67.200 67.200 64.865 2.335 RESID 118 (V): CB 31.700 31.700 31.687 0.013 RESID 119 (A): CA 56.600 56.600 55.796 0.804 RESID 119 (A): CB 18.500 18.500 18.469 0.031 RESID 120 (T): CA 69.400 69.400 67.084 2.316 RESID 120 (T): CB 67.600 67.600 68.451 -0.851 RESID 121 (A): CA 56.200 56.200 55.219 0.981 RESID 121 (A): CB 18.200 18.200 18.326 -0.126 RESID 122 (T): CA 68.200 68.200 65.328 2.872 RESID 122 (T): CB 68.400 68.400 68.253 0.147 RESID 123 (T): CA 68.700 68.700 65.416 3.284 RESID 123 (T): CB 68.800 68.800 68.751 0.049 RESID 124 (L): CA 59.000 59.000 56.804 2.196 RESID 124 (L): CB 42.100 42.100 41.206 0.894 RESID 125 (A): CA 55.500 55.500 53.879 1.621 RESID 125 (A): CB 18.800 18.800 19.175 -0.375 RESID 126 (W): CA 60.600 60.600 58.926 1.674 RESID 126 (W): CB 29.200 29.200 29.147 0.053 RESID 127 (H): CA 61.900 61.900 58.425 3.475 RESID 127 (H): CB 30.700 30.700 29.552 1.149 RESID 128 (R): CA 58.500 58.500 58.935 -0.435 RESID 128 (R): CB 30.800 30.800 30.175 0.625 RESID 129 (V): CA 63.900 63.900 64.679 -0.779 RESID 129 (V): CB 34.200 34.200 32.507 1.693 RESID 130 (S): CA 55.500 55.500 55.104 0.396 RESID 130 (S): CB 63.400 63.400 64.579 -1.179 RESID 131 (P): CA 63.800 63.800 64.377 -0.577 RESID 131 (P): CB 32.300 32.300 30.728 1.572 RESID 132 (P): CA 67.400 67.400 65.692 1.708 RESID 132 (P): CB 32.400 32.400 30.860 1.540 RESID 133 (A): CA 55.400 55.400 54.798 0.602 RESID 133 (A): CB 19.200 19.200 17.835 1.365 RESID 134 (A): CA 55.800 55.800 54.054 1.746 RESID 134 (A): CB 18.600 18.600 17.883 0.717 RESID 135 (R): CA 58.600 58.600 58.507 0.093 RESID 135 (R): CB 30.500 30.500 30.319 0.181 RESID 136 (L): CA 57.600 57.600 56.807 0.793 RESID 136 (L): CB 41.200 41.200 42.360 -1.160 RESID 137 (L): CA 55.000 55.000 56.096 -1.096 RESID 137 (L): CB 42.200 42.200 42.542 -0.342 RESID 138 (Y): CA 60.500 60.500 62.621 -2.121 RESID 138 (Y): CB 42.700 42.700 35.326 7.374 RESID 139 (P): CA 65.900 65.900 64.225 1.675 RESID 139 (P): CB 31.000 31.000 30.171 0.829 RESID 140 (Y): CA 58.800 58.800 56.634 2.166 RESID 140 (Y): CB 38.200 38.200 37.507 0.693 RESID 141 (L): CA 58.500 58.500 57.288 1.212 RESID 141 (L): CB 41.600 41.600 40.921 0.679 RESID 142 (A): CA 55.600 55.600 54.788 0.811 RESID 142 (A): CB 18.400 18.400 18.140 0.261 RESID 143 (W): CA 60.300 60.300 59.555 0.745 RESID 143 (W): CB 30.300 30.300 29.652 0.648 RESID 144 (L): CA 58.100 58.100 57.387 0.713 RESID 144 (L): CB 41.500 41.500 40.988 0.512 RESID 145 (A): CA 56.200 56.200 54.557 1.643 RESID 145 (A): CB 17.700 17.700 17.988 -0.288 RESID 146 (F): CA 61.100 61.100 61.743 -0.643 RESID 146 (F): CB 39.400 39.400 39.264 0.136 RESID 147 (A): CA 55.100 55.100 55.199 -0.099 RESID 147 (A): CB 17.800 17.800 17.617 0.183 RESID 148 (T): CA 68.400 68.400 66.888 1.512 RESID 148 (T): CB 68.100 68.100 68.510 -0.409 RESID 149 (V): CA 68.000 68.000 65.906 2.094 RESID 149 (V): CB 31.700 31.700 31.070 0.630 RESID 150 (L): CA 59.400 59.400 58.865 0.535 RESID 150 (L): CB 42.100 42.100 41.747 0.353 RESID 151 (N): CA 56.500 56.500 56.232 0.268 RESID 151 (N): CB 40.700 40.700 38.208 2.492 RESID 152 (Y): CA 63.500 63.500 62.176 1.324 RESID 152 (Y): CB 37.900 37.900 38.557 -0.657 RESID 153 (Y): CA 64.000 64.000 62.028 1.972 RESID 153 (Y): CB 39.000 39.000 39.078 -0.078 RESID 154 (V): CA 67.300 67.300 66.790 0.510 RESID 154 (V): CB 32.700 32.700 31.807 0.893 RESID 155 (W): CA 61.300 61.300 59.626 1.674 RESID 155 (W): CB 28.300 28.300 29.916 -1.616 RESID 156 (R): CA 59.400 59.400 57.882 1.518 RESID 156 (R): CB 30.500 30.500 29.404 1.095 RESID 157 (D): CA 56.400 56.400 56.185 0.215 RESID 157 (D): CB 41.500 41.500 40.933 0.567 RESID 158 (N): CA 53.900 53.900 53.074 0.827 RESID 158 (N): CB 41.700 41.700 38.730 2.970 RESID 159 (S): CA 60.000 60.000 59.569 0.431 RESID 159 (S): CB 64.300 64.300 62.235 2.065 RESID 160 (G): CA 45.700 45.700 44.959 0.741 RESID 161 (R): CA 56.600 56.600 55.826 0.774 RESID 161 (R): CB 31.100 31.100 30.936 0.164 RESID 162 (R): CA 56.600 56.600 56.107 0.493 RESID 162 (R): CB 31.000 31.000 31.055 -0.055 RESID 163 (G): CA 45.800 45.800 44.483 1.317 RESID 164 (G): CA 45.700 45.700 44.965 0.735 RESID 165 (S): CA 58.800 58.800 58.783 0.017 RESID 165 (S): CB 64.400 64.400 63.535 0.865 RESID 166 (R): CA 56.600 56.600 56.391 0.209 RESID 166 (R): CB 31.100 31.100 30.029 1.071 RESID 167 (L): CA 55.700 55.700 56.735 -1.035 RESID 167 (L): CB 42.800 42.800 41.165 1.635 RESID 168 (A): CA 52.600 52.600 52.894 -0.294 RESID 168 (A): CB 19.700 19.700 18.073 1.627 N HA C CA CB H RESID 3 (E): ----- ----- ----- 0.540 -1.605 ----- RESID 4 (S): ----- ----- ----- 5.073 -1.283 ----- RESID 5 (W): ----- ----- ----- 1.476 0.047 ----- RESID 6 (V): ----- ----- ----- 2.512 -0.200 ----- RESID 7 (P): ----- ----- ----- 0.186 0.596 ----- RESID 8 (A): ----- ----- ----- 0.559 -0.062 ----- RESID 9 (V): ----- ----- ----- 0.737 0.786 ----- RESID 10 (G): ----- ----- ----- 0.905 ----- ----- RESID 11 (L): ----- ----- ----- 1.079 -1.226 ----- RESID 12 (T): ----- ----- ----- 3.734 -0.493 ----- RESID 13 (L): ----- ----- ----- -0.180 2.067 ----- RESID 14 (V): ----- ----- ----- 0.427 2.254 ----- RESID 15 (P): ----- ----- ----- 1.945 2.188 ----- RESID 16 (S): ----- ----- ----- 1.903 0.489 ----- RESID 17 (L): ----- ----- ----- 1.079 -0.333 ----- RESID 18 (G): ----- ----- ----- -2.196 ----- ----- RESID 19 (G): ----- ----- ----- 1.014 ----- ----- RESID 20 (F): ----- ----- ----- 1.675 -0.463 ----- RESID 21 (M): ----- ----- ----- 1.269 0.313 ----- RESID 22 (G): ----- ----- ----- 2.646 ----- ----- RESID 23 (A): ----- ----- ----- 0.766 0.268 ----- RESID 24 (Y): ----- ----- ----- 1.894 1.280 ----- RESID 25 (F): ----- ----- ----- -1.008 1.243 ----- RESID 26 (V): ----- ----- ----- -1.374 0.658 ----- RESID 27 (R): ----- ----- ----- -2.027 1.120 ----- RESID 28 (G): ----- ----- ----- 1.681 ----- ----- RESID 29 (E): ----- ----- ----- 1.124 1.815 ----- RESID 30 (G): ----- ----- ----- 1.623 ----- ----- RESID 31 (L): ----- ----- ----- 0.765 0.636 ----- RESID 32 (R): ----- ----- ----- 1.187 0.033 ----- RESID 33 (W): ----- ----- ----- 1.077 -1.556 ----- RESID 34 (Y): ----- ----- ----- -0.549 1.967 ----- RESID 35 (A): ----- ----- ----- 1.552 -0.009 ----- RESID 36 (G): ----- ----- ----- -0.164 ----- ----- RESID 37 (L): ----- ----- ----- 1.849 -0.837 ----- RESID 38 (Q): ----- ----- ----- 1.700 0.114 ----- RESID 39 (K): ----- ----- ----- 0.579 -0.297 ----- RESID 40 (P): ----- ----- ----- 0.120 -0.136 ----- RESID 41 (S): ----- ----- ----- 1.529 0.611 ----- RESID 42 (W): ----- ----- ----- -1.989 -0.166 ----- RESID 43 (H): ----- ----- ----- 2.489 -0.400 ----- RESID 44 (P): ----- ----- ----- 1.203 -0.413 ----- RESID 45 (P): ----- ----- ----- -0.233 0.828 ----- RESID 46 (R): ----- ----- ----- 1.463 0.787 ----- RESID 47 (W): ----- ----- ----- -0.592 0.029 ----- RESID 48 (T): ----- ----- ----- -0.156 1.091 ----- RESID 49 (L): ----- ----- ----- 3.061 0.190 ----- RESID 50 (A): ----- ----- ----- 0.589 -0.347 ----- RESID 51 (P): ----- ----- ----- -5.160 0.832 ----- RESID 52 (I): ----- ----- ----- 2.469 1.661 ----- RESID 53 (W): ----- ----- ----- 3.865 1.338 ----- RESID 54 (G): ----- ----- ----- 0.979 ----- ----- RESID 55 (T): ----- ----- ----- 1.218 -1.062 ----- RESID 56 (L): ----- ----- ----- 0.992 0.602 ----- RESID 57 (Y): ----- ----- ----- 0.260 1.058 ----- RESID 58 (S): ----- ----- ----- 0.386 0.848 ----- RESID 59 (A): ----- ----- ----- 1.297 0.358 ----- RESID 60 (M): ----- ----- ----- -0.348 -0.515 ----- RESID 61 (G): ----- ----- ----- 0.529 ----- ----- RESID 62 (Y): ----- ----- ----- 2.160 0.525 ----- RESID 63 (G): ----- ----- ----- 1.813 ----- ----- RESID 64 (S): ----- ----- ----- 1.257 -0.538 ----- RESID 65 (Y): ----- ----- ----- -0.380 -0.993 ----- RESID 66 (I): ----- ----- ----- 0.942 -0.673 ----- RESID 67 (V): ----- ----- ----- 0.735 1.448 ----- RESID 68 (W): ----- ----- ----- 4.399 0.786 ----- RESID 69 (K): ----- ----- ----- 0.745 0.898 ----- RESID 70 (E): ----- ----- ----- 0.445 0.147 ----- RESID 71 (L): ----- ----- ----- -0.064 0.104 ----- RESID 72 (G): ----- ----- ----- 0.868 ----- ----- RESID 73 (G): ----- ----- ----- -2.043 ----- ----- RESID 74 (F): ----- ----- ----- -1.501 -2.001 ----- RESID 75 (T): ----- ----- ----- 0.655 2.141 ----- RESID 76 (E): ----- ----- ----- 0.728 0.304 ----- RESID 77 (D): ----- ----- ----- 1.036 0.559 ----- RESID 78 (A): ----- ----- ----- -1.312 1.156 ----- RESID 79 (M): ----- ----- ----- 1.393 0.999 ----- RESID 80 (V): ----- ----- ----- 0.016 -0.151 ----- RESID 81 (P): ----- ----- ----- 0.922 0.340 ----- RESID 82 (L): ----- ----- ----- -1.932 -0.072 ----- RESID 83 (G): ----- ----- ----- 0.994 ----- ----- RESID 84 (L): ----- ----- ----- 1.948 0.227 ----- RESID 85 (Y): ----- ----- ----- 0.493 1.468 ----- RESID 86 (T): ----- ----- ----- 2.473 -0.641 ----- RESID 87 (G): ----- ----- ----- 1.103 ----- ----- RESID 88 (Q): ----- ----- ----- 0.124 0.541 ----- RESID 89 (L): ----- ----- ----- 0.246 0.688 ----- RESID 90 (A): ----- ----- ----- 0.418 -0.360 ----- RESID 91 (L): ----- ----- ----- 0.113 0.574 ----- RESID 92 (N): ----- ----- ----- 3.538 -0.482 ----- RESID 93 (W): ----- ----- ----- 0.951 0.354 ----- RESID 94 (A): ----- ----- ----- 0.795 1.526 ----- RESID 95 (W): ----- ----- ----- 9.345 0.774 ----- RESID 97 (P): ----- ----- ----- 2.583 0.855 ----- RESID 98 (I): ----- ----- ----- 5.938 2.533 ----- RESID 99 (F): ----- ----- ----- -0.415 0.979 ----- RESID 100 (F): ----- ----- ----- 1.437 0.949 ----- RESID 101 (G): ----- ----- ----- 1.689 ----- ----- RESID 102 (A): ----- ----- ----- -1.131 0.968 ----- RESID 103 (R): ----- ----- ----- -1.353 0.820 ----- RESID 104 (Q): ----- ----- ----- -0.477 -1.213 ----- RESID 105 (M): ----- ----- ----- 2.825 4.363 ----- RESID 106 (G): ----- ----- ----- 0.354 ----- ----- RESID 107 (W): ----- ----- ----- 1.151 2.155 ----- RESID 108 (A): ----- ----- ----- 2.147 0.815 ----- RESID 109 (L): ----- ----- ----- 1.433 0.804 ----- RESID 110 (A): ----- ----- ----- 0.643 1.593 ----- RESID 111 (D): ----- ----- ----- 2.547 -1.112 ----- RESID 112 (L): ----- ----- ----- 1.034 0.098 ----- RESID 113 (L): ----- ----- ----- 0.708 0.348 ----- RESID 114 (L): ----- ----- ----- 0.592 1.392 ----- RESID 115 (V): ----- ----- ----- 0.518 1.221 ----- RESID 116 (S): ----- ----- ----- 3.167 0.243 ----- RESID 117 (G): ----- ----- ----- 0.689 ----- ----- RESID 118 (V): ----- ----- ----- 2.335 0.013 ----- RESID 119 (A): ----- ----- ----- 0.804 0.031 ----- RESID 120 (T): ----- ----- ----- 2.316 -0.851 ----- RESID 121 (A): ----- ----- ----- 0.981 -0.126 ----- RESID 122 (T): ----- ----- ----- 2.872 0.147 ----- RESID 123 (T): ----- ----- ----- 3.284 0.049 ----- RESID 124 (L): ----- ----- ----- 2.196 0.894 ----- RESID 125 (A): ----- ----- ----- 1.621 -0.375 ----- RESID 126 (W): ----- ----- ----- 1.674 0.053 ----- RESID 127 (H): ----- ----- ----- 3.475 1.149 ----- RESID 128 (R): ----- ----- ----- -0.435 0.625 ----- RESID 129 (V): ----- ----- ----- -0.779 1.693 ----- RESID 130 (S): ----- ----- ----- 0.396 -1.179 ----- RESID 131 (P): ----- ----- ----- -0.577 1.572 ----- RESID 132 (P): ----- ----- ----- 1.708 1.540 ----- RESID 133 (A): ----- ----- ----- 0.602 1.365 ----- RESID 134 (A): ----- ----- ----- 1.746 0.717 ----- RESID 135 (R): ----- ----- ----- 0.093 0.181 ----- RESID 136 (L): ----- ----- ----- 0.793 -1.160 ----- RESID 137 (L): ----- ----- ----- -1.096 -0.342 ----- RESID 138 (Y): ----- ----- ----- -2.121 7.374 ----- RESID 139 (P): ----- ----- ----- 1.675 0.829 ----- RESID 140 (Y): ----- ----- ----- 2.166 0.693 ----- RESID 141 (L): ----- ----- ----- 1.212 0.679 ----- RESID 142 (A): ----- ----- ----- 0.811 0.261 ----- RESID 143 (W): ----- ----- ----- 0.745 0.648 ----- RESID 144 (L): ----- ----- ----- 0.713 0.512 ----- RESID 145 (A): ----- ----- ----- 1.643 -0.288 ----- RESID 146 (F): ----- ----- ----- -0.643 0.136 ----- RESID 147 (A): ----- ----- ----- -0.099 0.183 ----- RESID 148 (T): ----- ----- ----- 1.512 -0.409 ----- RESID 149 (V): ----- ----- ----- 2.094 0.630 ----- RESID 150 (L): ----- ----- ----- 0.535 0.353 ----- RESID 151 (N): ----- ----- ----- 0.268 2.492 ----- RESID 152 (Y): ----- ----- ----- 1.324 -0.657 ----- RESID 153 (Y): ----- ----- ----- 1.972 -0.078 ----- RESID 154 (V): ----- ----- ----- 0.510 0.893 ----- RESID 155 (W): ----- ----- ----- 1.674 -1.616 ----- RESID 156 (R): ----- ----- ----- 1.518 1.095 ----- RESID 157 (D): ----- ----- ----- 0.215 0.567 ----- RESID 158 (N): ----- ----- ----- 0.827 2.970 ----- RESID 159 (S): ----- ----- ----- 0.431 2.065 ----- RESID 160 (G): ----- ----- ----- 0.741 ----- ----- RESID 161 (R): ----- ----- ----- 0.774 0.164 ----- RESID 162 (R): ----- ----- ----- 0.493 -0.055 ----- RESID 163 (G): ----- ----- ----- 1.317 ----- ----- RESID 164 (G): ----- ----- ----- 0.735 ----- ----- RESID 165 (S): ----- ----- ----- 0.017 0.865 ----- RESID 166 (R): ----- ----- ----- 0.209 1.071 ----- RESID 167 (L): ----- ----- ----- -1.035 1.635 ----- RESID 168 (A): ----- ----- ----- -0.294 1.627 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.896 ppm Count: 166 Average Difference: -0.898 +/- 1.675 ppm DATA CS_STAT_INFO CB RMS: 1.247 ppm Count: 146 Average Difference: -0.523 +/- 1.136 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 55.800 55.800 64.510 -8.710 RESID 2 (P): CB 33.900 33.900 32.249 1.651 RESID 3 (E): CA 56.800 56.800 56.398 0.402 RESID 3 (E): CB 28.900 28.900 29.591 -0.691 RESID 4 (S): CA 63.600 63.600 57.724 5.876 RESID 4 (S): CB 62.300 62.300 65.146 -2.846 RESID 5 (W): CA 59.000 59.000 57.032 1.968 RESID 5 (W): CB 30.100 30.100 30.825 -0.725 RESID 6 (V): CA 69.400 69.400 67.965 1.435 RESID 6 (V): CB 29.400 29.400 30.302 -0.902 RESID 7 (P): CA 66.500 66.500 66.187 0.313 RESID 7 (P): CB 31.100 31.100 30.384 0.716 RESID 8 (A): CA 55.600 55.600 55.018 0.582 RESID 8 (A): CB 18.400 18.400 18.291 0.109 RESID 9 (V): CA 66.800 66.800 65.635 1.165 RESID 9 (V): CB 32.400 32.400 31.541 0.859 RESID 10 (G): CA 48.300 48.300 47.424 0.876 RESID 11 (L): CA 58.600 58.600 57.727 0.872 RESID 11 (L): CB 40.400 40.400 41.773 -1.373 RESID 12 (T): CA 68.500 68.500 64.237 4.263 RESID 12 (T): CB 68.600 68.600 69.129 -0.529 RESID 13 (L): CA 56.800 56.800 56.812 -0.012 RESID 13 (L): CB 44.000 44.000 41.362 2.638 RESID 14 (V): CA 69.100 69.100 68.446 0.654 RESID 14 (V): CB 31.100 31.100 28.757 2.343 RESID 15 (P): CA 67.500 67.500 65.428 2.072 RESID 15 (P): CB 32.300 32.300 29.964 2.336 RESID 16 (S): CA 62.900 62.900 60.820 2.080 RESID 16 (S): CB 63.500 63.500 62.317 1.183 RESID 17 (L): CA 58.800 58.800 57.802 0.998 RESID 17 (L): CB 41.400 41.400 41.284 0.116 RESID 18 (G): CA 45.200 45.200 46.946 -1.746 RESID 19 (G): CA 47.500 47.500 46.250 1.250 RESID 20 (F): CA 62.200 62.200 61.976 0.224 RESID 20 (F): CB 39.000 39.000 39.879 -0.879 RESID 21 (M): CA 59.200 59.200 58.166 1.034 RESID 21 (M): CB 32.900 32.900 32.907 -0.007 RESID 22 (G): CA 48.200 48.200 45.881 2.319 RESID 23 (A): CA 55.100 55.100 54.332 0.768 RESID 23 (A): CB 18.700 18.700 18.484 0.216 RESID 24 (Y): CA 62.200 62.200 60.627 1.573 RESID 24 (Y): CB 39.000 39.000 38.033 0.967 RESID 25 (F): CA 60.600 60.600 61.137 -0.537 RESID 25 (F): CB 40.100 40.100 38.879 1.221 RESID 26 (V): CA 63.700 63.700 65.084 -1.384 RESID 26 (V): CB 32.300 32.300 30.874 1.426 RESID 27 (R): CA 57.300 57.300 59.007 -1.707 RESID 27 (R): CB 31.200 31.200 29.876 1.324 RESID 28 (G): CA 46.900 46.900 45.352 1.548 RESID 29 (E): CA 59.500 59.500 58.860 0.640 RESID 29 (E): CB 30.200 30.200 28.375 1.825 RESID 30 (G): CA 48.700 48.700 46.772 1.929 RESID 31 (L): CA 58.400 58.400 57.691 0.709 RESID 31 (L): CB 42.200 42.200 41.575 0.625 RESID 32 (R): CA 60.200 60.200 58.980 1.220 RESID 32 (R): CB 30.600 30.600 30.508 0.092 RESID 33 (W): CA 61.000 61.000 59.577 1.423 RESID 33 (W): CB 27.900 27.900 29.461 -1.561 RESID 34 (Y): CA 61.000 61.000 61.416 -0.416 RESID 34 (Y): CB 40.300 40.300 38.172 2.128 RESID 35 (A): CA 55.300 55.300 54.345 0.955 RESID 35 (A): CB 18.600 18.600 18.486 0.114 RESID 36 (G): CA 45.500 45.500 45.222 0.278 RESID 37 (L): CA 54.500 54.500 52.260 2.240 RESID 37 (L): CB 41.700 41.700 43.040 -1.340 RESID 38 (Q): CA 57.100 57.100 55.626 1.474 RESID 38 (Q): CB 28.700 28.700 29.062 -0.362 RESID 39 (K): CA 53.700 53.700 52.851 0.849 RESID 39 (K): CB 32.800 32.800 34.809 -2.009 RESID 40 (P): CA 62.300 62.300 61.992 0.308 RESID 40 (P): CB 31.600 31.600 29.608 1.992 RESID 41 (S): CA 61.200 61.200 60.133 1.067 RESID 41 (S): CB 63.700 63.700 62.381 1.319 RESID 42 (W): CA 53.600 53.600 55.948 -2.348 RESID 42 (W): CB 27.800 27.800 28.655 -0.855 RESID 43 (H): CA 56.200 56.200 56.450 -0.250 RESID 43 (H): CB 29.600 29.600 29.469 0.131 RESID 44 (P): CA 61.900 61.900 62.982 -1.082 RESID 44 (P): CB 31.300 31.300 31.568 -0.268 RESID 45 (P): CA 62.700 62.700 62.735 -0.035 RESID 45 (P): CB 33.300 33.300 32.874 0.426 RESID 46 (R): CA 60.700 60.700 59.306 1.394 RESID 46 (R): CB 30.500 30.500 29.533 0.967 RESID 47 (W): CA 58.900 58.900 59.511 -0.611 RESID 47 (W): CB 28.500 28.500 28.607 -0.107 RESID 48 (T): CA 63.800 63.800 64.344 -0.544 RESID 48 (T): CB 70.000 70.000 69.011 0.989 RESID 49 (L): CA 59.200 59.200 55.680 3.520 RESID 49 (L): CB 42.100 42.100 42.017 0.083 RESID 50 (A): CA 57.100 57.100 56.423 0.676 RESID 50 (A): CB 16.000 16.000 16.345 -0.345 RESID 51 (P): CA 59.300 59.300 64.578 -5.278 RESID 51 (P): CB 31.100 31.100 30.497 0.603 RESID 52 (I): CA 66.900 66.900 65.092 1.808 RESID 52 (I): CB 37.800 37.800 36.454 1.346 RESID 53 (W): CA 62.200 62.200 58.873 3.327 RESID 53 (W): CB 30.500 30.500 28.802 1.698 RESID 54 (G): CA 48.200 48.200 47.441 0.759 RESID 55 (T): CA 68.700 68.700 67.080 1.620 RESID 55 (T): CB 67.800 67.800 68.578 -0.777 RESID 56 (L): CA 58.700 58.700 58.274 0.426 RESID 56 (L): CB 42.000 42.000 41.032 0.968 RESID 57 (Y): CA 60.100 60.100 60.458 -0.358 RESID 57 (Y): CB 38.600 38.600 37.596 1.004 RESID 58 (S): CA 62.800 62.800 61.622 1.178 RESID 58 (S): CB 63.200 63.200 62.529 0.671 RESID 59 (A): CA 56.200 56.200 54.634 1.566 RESID 59 (A): CB 18.500 18.500 18.142 0.358 RESID 60 (M): CA 59.400 59.400 59.520 -0.120 RESID 60 (M): CB 32.300 32.300 32.284 0.016 RESID 61 (G): CA 48.400 48.400 47.243 1.157 RESID 62 (Y): CA 62.500 62.500 58.464 4.036 RESID 62 (Y): CB 38.500 38.500 36.994 1.506 RESID 63 (G): CA 48.900 48.900 47.003 1.897 RESID 64 (S): CA 62.400 62.400 61.438 0.962 RESID 64 (S): CB 62.400 62.400 62.901 -0.501 RESID 65 (Y): CA 60.700 60.700 60.879 -0.179 RESID 65 (Y): CB 37.000 37.000 38.046 -1.046 RESID 66 (I): CA 65.600 65.600 65.037 0.563 RESID 66 (I): CB 37.000 37.000 37.627 -0.627 RESID 67 (V): CA 67.900 67.900 66.385 1.515 RESID 67 (V): CB 31.500 31.500 30.144 1.356 RESID 68 (W): CA 62.300 62.300 57.764 4.536 RESID 68 (W): CB 29.300 29.300 28.261 1.040 RESID 69 (K): CA 59.400 59.400 58.247 1.153 RESID 69 (K): CB 32.200 32.200 31.484 0.716 RESID 70 (E): CA 58.800 58.800 58.421 0.379 RESID 70 (E): CB 29.600 29.600 29.830 -0.230 RESID 71 (L): CA 55.300 55.300 55.494 -0.194 RESID 71 (L): CB 42.200 42.200 42.877 -0.677 RESID 72 (G): CA 45.600 45.600 44.659 0.941 RESID 73 (G): CA 42.900 42.900 44.986 -2.086 RESID 74 (F): CA 57.400 57.400 58.009 -0.609 RESID 74 (F): CB 37.600 37.600 39.660 -2.060 RESID 75 (T): CA 60.300 60.300 59.343 0.957 RESID 75 (T): CB 72.200 72.200 70.276 1.924 RESID 76 (E): CA 60.800 60.800 59.755 1.045 RESID 76 (E): CB 29.600 29.600 29.445 0.155 RESID 77 (D): CA 56.800 56.800 56.437 0.363 RESID 77 (D): CB 41.400 41.400 40.647 0.753 RESID 78 (A): CA 52.800 52.800 53.813 -1.013 RESID 78 (A): CB 20.600 20.600 19.338 1.262 RESID 79 (M): CA 60.700 60.700 59.376 1.324 RESID 79 (M): CB 33.300 33.300 32.498 0.801 RESID 80 (V): CA 68.800 68.800 68.936 -0.136 RESID 80 (V): CB 29.400 29.400 29.482 -0.082 RESID 81 (P): CA 67.400 67.400 66.346 1.054 RESID 81 (P): CB 32.200 32.200 31.762 0.438 RESID 82 (L): CA 56.800 56.800 58.622 -1.822 RESID 82 (L): CB 41.500 41.500 41.632 -0.132 RESID 83 (G): CA 48.200 48.200 47.237 0.963 RESID 84 (L): CA 59.000 59.000 57.459 1.542 RESID 84 (L): CB 42.100 42.100 41.918 0.182 RESID 85 (Y): CA 61.600 61.600 61.558 0.042 RESID 85 (Y): CB 39.600 39.600 38.550 1.050 RESID 86 (T): CA 68.000 68.000 66.996 1.004 RESID 86 (T): CB 67.800 67.800 68.357 -0.557 RESID 87 (G): CA 47.900 47.900 46.708 1.192 RESID 88 (Q): CA 58.700 58.700 58.289 0.411 RESID 88 (Q): CB 29.100 29.100 28.337 0.763 RESID 89 (L): CA 57.800 57.800 58.026 -0.226 RESID 89 (L): CB 41.900 41.900 41.176 0.724 RESID 90 (A): CA 55.600 55.600 55.056 0.544 RESID 90 (A): CB 17.900 17.900 18.075 -0.175 RESID 91 (L): CA 58.000 58.000 57.684 0.316 RESID 91 (L): CB 42.200 42.200 41.688 0.512 RESID 92 (N): CA 59.000 59.000 55.962 3.038 RESID 92 (N): CB 39.300 39.300 39.489 -0.189 RESID 93 (W): CA 57.400 57.400 58.173 -0.773 RESID 93 (W): CB 29.700 29.700 29.500 0.200 RESID 94 (A): CA 53.600 53.600 52.667 0.933 RESID 94 (A): CB 18.800 18.800 17.005 1.795 RESID 95 (W): CA 65.900 65.900 56.601 9.299 RESID 95 (W): CB 28.700 28.700 28.029 0.671 RESID 97 (P): CA 67.500 67.500 64.737 2.763 RESID 97 (P): CB 32.100 32.100 31.220 0.880 RESID 98 (I): CA 66.600 66.600 60.982 5.618 RESID 98 (I): CB 39.500 39.500 36.395 3.105 RESID 99 (F): CA 62.300 62.300 61.465 0.835 RESID 99 (F): CB 39.700 39.700 38.929 0.771 RESID 100 (F): CA 61.200 61.200 59.347 1.853 RESID 100 (F): CB 39.400 39.400 37.327 2.073 RESID 101 (G): CA 47.600 47.600 45.975 1.625 RESID 102 (A): CA 52.000 52.000 53.316 -1.317 RESID 102 (A): CB 18.600 18.600 18.378 0.222 RESID 103 (R): CA 55.600 55.600 56.514 -0.914 RESID 103 (R): CB 31.000 31.000 30.058 0.942 RESID 104 (Q): CA 53.300 53.300 53.924 -0.624 RESID 104 (Q): CB 29.200 29.200 31.119 -1.919 RESID 105 (M): CA 60.600 60.600 57.815 2.785 RESID 105 (M): CB 36.100 36.100 31.999 4.101 RESID 106 (G): CA 46.500 46.500 45.938 0.562 RESID 107 (W): CA 59.800 59.800 56.982 2.818 RESID 107 (W): CB 30.200 30.200 27.343 2.857 RESID 108 (A): CA 55.700 55.700 54.064 1.636 RESID 108 (A): CB 19.300 19.300 17.882 1.418 RESID 109 (L): CA 58.700 58.700 57.753 0.947 RESID 109 (L): CB 41.900 41.900 41.334 0.566 RESID 110 (A): CA 56.000 56.000 55.455 0.545 RESID 110 (A): CB 18.700 18.700 17.204 1.496 RESID 111 (D): CA 58.400 58.400 56.173 2.227 RESID 111 (D): CB 38.400 38.400 39.646 -1.246 RESID 112 (L): CA 58.600 58.600 57.855 0.745 RESID 112 (L): CB 41.700 41.700 41.663 0.037 RESID 113 (L): CA 58.900 58.900 58.087 0.813 RESID 113 (L): CB 42.100 42.100 41.825 0.274 RESID 114 (L): CA 58.800 58.800 58.391 0.409 RESID 114 (L): CB 42.100 42.100 40.982 1.118 RESID 115 (V): CA 68.000 68.000 66.578 1.422 RESID 115 (V): CB 32.200 32.200 30.784 1.416 RESID 116 (S): CA 63.900 63.900 61.525 2.375 RESID 116 (S): CB 63.000 63.000 62.844 0.156 RESID 117 (G): CA 48.000 48.000 47.229 0.771 RESID 118 (V): CA 67.200 67.200 65.200 2.000 RESID 118 (V): CB 31.700 31.700 31.727 -0.027 RESID 119 (A): CA 56.600 56.600 55.194 1.405 RESID 119 (A): CB 18.500 18.500 18.685 -0.185 RESID 120 (T): CA 69.400 69.400 66.944 2.456 RESID 120 (T): CB 67.600 67.600 68.624 -1.024 RESID 121 (A): CA 56.200 56.200 55.149 1.051 RESID 121 (A): CB 18.200 18.200 18.286 -0.086 RESID 122 (T): CA 68.200 68.200 65.449 2.751 RESID 122 (T): CB 68.400 68.400 68.260 0.140 RESID 123 (T): CA 68.700 68.700 64.669 4.031 RESID 123 (T): CB 68.800 68.800 68.693 0.107 RESID 124 (L): CA 59.000 59.000 55.872 3.128 RESID 124 (L): CB 42.100 42.100 41.404 0.696 RESID 125 (A): CA 55.500 55.500 53.809 1.691 RESID 125 (A): CB 18.800 18.800 18.784 0.016 RESID 126 (W): CA 60.600 60.600 58.383 2.217 RESID 126 (W): CB 29.200 29.200 28.575 0.625 RESID 127 (H): CA 61.900 61.900 58.301 3.599 RESID 127 (H): CB 30.700 30.700 29.283 1.417 RESID 128 (R): CA 58.500 58.500 58.946 -0.446 RESID 128 (R): CB 30.800 30.800 30.265 0.535 RESID 129 (V): CA 63.900 63.900 64.677 -0.777 RESID 129 (V): CB 34.200 34.200 32.572 1.628 RESID 130 (S): CA 55.500 55.500 55.178 0.322 RESID 130 (S): CB 63.400 63.400 64.350 -0.950 RESID 131 (P): CA 63.800 63.800 64.445 -0.645 RESID 131 (P): CB 32.300 32.300 30.393 1.907 RESID 132 (P): CA 67.400 67.400 65.248 2.152 RESID 132 (P): CB 32.400 32.400 31.044 1.357 RESID 133 (A): CA 55.400 55.400 55.003 0.397 RESID 133 (A): CB 19.200 19.200 17.805 1.395 RESID 134 (A): CA 55.800 55.800 54.097 1.703 RESID 134 (A): CB 18.600 18.600 17.620 0.980 RESID 135 (R): CA 58.600 58.600 58.199 0.401 RESID 135 (R): CB 30.500 30.500 30.363 0.137 RESID 136 (L): CA 57.600 57.600 56.517 1.083 RESID 136 (L): CB 41.200 41.200 42.224 -1.024 RESID 137 (L): CA 55.000 55.000 56.183 -1.183 RESID 137 (L): CB 42.200 42.200 43.273 -1.073 RESID 138 (Y): CA 60.500 60.500 62.516 -2.016 RESID 138 (Y): CB 42.700 42.700 35.002 7.698 RESID 139 (P): CA 65.900 65.900 64.885 1.016 RESID 139 (P): CB 31.000 31.000 30.124 0.876 RESID 140 (Y): CA 58.800 58.800 58.716 0.084 RESID 140 (Y): CB 38.200 38.200 37.572 0.628 RESID 141 (L): CA 58.500 58.500 57.332 1.168 RESID 141 (L): CB 41.600 41.600 40.705 0.895 RESID 142 (A): CA 55.600 55.600 55.202 0.398 RESID 142 (A): CB 18.400 18.400 17.849 0.551 RESID 143 (W): CA 60.300 60.300 59.170 1.130 RESID 143 (W): CB 30.300 30.300 28.881 1.419 RESID 144 (L): CA 58.100 58.100 57.249 0.851 RESID 144 (L): CB 41.500 41.500 40.723 0.777 RESID 145 (A): CA 56.200 56.200 54.792 1.408 RESID 145 (A): CB 17.700 17.700 17.977 -0.276 RESID 146 (F): CA 61.100 61.100 61.035 0.065 RESID 146 (F): CB 39.400 39.400 39.216 0.184 RESID 147 (A): CA 55.100 55.100 55.237 -0.137 RESID 147 (A): CB 17.800 17.800 18.120 -0.320 RESID 148 (T): CA 68.400 68.400 67.051 1.349 RESID 148 (T): CB 68.100 68.100 68.652 -0.552 RESID 149 (V): CA 68.000 68.000 66.077 1.923 RESID 149 (V): CB 31.700 31.700 31.286 0.414 RESID 150 (L): CA 59.400 59.400 58.989 0.411 RESID 150 (L): CB 42.100 42.100 41.661 0.439 RESID 151 (N): CA 56.500 56.500 56.447 0.053 RESID 151 (N): CB 40.700 40.700 38.140 2.560 RESID 152 (Y): CA 63.500 63.500 61.966 1.534 RESID 152 (Y): CB 37.900 37.900 38.448 -0.548 RESID 153 (Y): CA 64.000 64.000 61.704 2.296 RESID 153 (Y): CB 39.000 39.000 38.833 0.167 RESID 154 (V): CA 67.300 67.300 66.699 0.601 RESID 154 (V): CB 32.700 32.700 30.834 1.866 RESID 155 (W): CA 61.300 61.300 60.535 0.765 RESID 155 (W): CB 28.300 28.300 27.864 0.436 RESID 156 (R): CA 59.400 59.400 58.428 0.972 RESID 156 (R): CB 30.500 30.500 29.482 1.018 RESID 157 (D): CA 56.400 56.400 56.191 0.209 RESID 157 (D): CB 41.500 41.500 41.102 0.398 RESID 158 (N): CA 53.900 53.900 54.471 -0.571 RESID 158 (N): CB 41.700 41.700 39.158 2.542 RESID 159 (S): CA 60.000 60.000 59.250 0.750 RESID 159 (S): CB 64.300 64.300 62.020 2.280 RESID 160 (G): CA 45.700 45.700 44.979 0.721 RESID 161 (R): CA 56.600 56.600 55.998 0.602 RESID 161 (R): CB 31.100 31.100 30.321 0.779 RESID 162 (R): CA 56.600 56.600 56.649 -0.049 RESID 162 (R): CB 31.000 31.000 30.901 0.098 RESID 163 (G): CA 45.800 45.800 45.060 0.740 RESID 164 (G): CA 45.700 45.700 45.212 0.488 RESID 165 (S): CA 58.800 58.800 59.130 -0.331 RESID 165 (S): CB 64.400 64.400 62.997 1.403 RESID 166 (R): CA 56.600 56.600 57.082 -0.482 RESID 166 (R): CB 31.100 31.100 29.677 1.423 RESID 167 (L): CA 55.700 55.700 53.754 1.946 RESID 167 (L): CB 42.800 42.800 40.376 2.424 RESID 168 (A): CA 52.600 52.600 54.059 -1.459 RESID 168 (A): CB 19.700 19.700 19.071 0.629 N HA C CA CB H RESID 3 (E): ----- ----- ----- 0.402 -0.691 ----- RESID 4 (S): ----- ----- ----- 5.876 -2.846 ----- RESID 5 (W): ----- ----- ----- 1.968 -0.725 ----- RESID 6 (V): ----- ----- ----- 1.435 -0.902 ----- RESID 7 (P): ----- ----- ----- 0.313 0.716 ----- RESID 8 (A): ----- ----- ----- 0.582 0.109 ----- RESID 9 (V): ----- ----- ----- 1.165 0.859 ----- RESID 10 (G): ----- ----- ----- 0.876 ----- ----- RESID 11 (L): ----- ----- ----- 0.872 -1.373 ----- RESID 12 (T): ----- ----- ----- 4.263 -0.529 ----- RESID 13 (L): ----- ----- ----- -0.012 2.638 ----- RESID 14 (V): ----- ----- ----- 0.654 2.343 ----- RESID 15 (P): ----- ----- ----- 2.072 2.336 ----- RESID 16 (S): ----- ----- ----- 2.080 1.183 ----- RESID 17 (L): ----- ----- ----- 0.998 0.116 ----- RESID 18 (G): ----- ----- ----- -1.746 ----- ----- RESID 19 (G): ----- ----- ----- 1.250 ----- ----- RESID 20 (F): ----- ----- ----- 0.224 -0.879 ----- RESID 21 (M): ----- ----- ----- 1.034 -0.007 ----- RESID 22 (G): ----- ----- ----- 2.319 ----- ----- RESID 23 (A): ----- ----- ----- 0.768 0.216 ----- RESID 24 (Y): ----- ----- ----- 1.573 0.967 ----- RESID 25 (F): ----- ----- ----- -0.537 1.221 ----- RESID 26 (V): ----- ----- ----- -1.384 1.426 ----- RESID 27 (R): ----- ----- ----- -1.707 1.324 ----- RESID 28 (G): ----- ----- ----- 1.548 ----- ----- RESID 29 (E): ----- ----- ----- 0.640 1.825 ----- RESID 30 (G): ----- ----- ----- 1.929 ----- ----- RESID 31 (L): ----- ----- ----- 0.709 0.625 ----- RESID 32 (R): ----- ----- ----- 1.220 0.092 ----- RESID 33 (W): ----- ----- ----- 1.423 -1.561 ----- RESID 34 (Y): ----- ----- ----- -0.416 2.128 ----- RESID 35 (A): ----- ----- ----- 0.955 0.114 ----- RESID 36 (G): ----- ----- ----- 0.278 ----- ----- RESID 37 (L): ----- ----- ----- 2.240 -1.340 ----- RESID 38 (Q): ----- ----- ----- 1.474 -0.362 ----- RESID 39 (K): ----- ----- ----- 0.849 -2.009 ----- RESID 40 (P): ----- ----- ----- 0.308 1.992 ----- RESID 41 (S): ----- ----- ----- 1.067 1.319 ----- RESID 42 (W): ----- ----- ----- -2.348 -0.855 ----- RESID 43 (H): ----- ----- ----- -0.250 0.131 ----- RESID 44 (P): ----- ----- ----- -1.082 -0.268 ----- RESID 45 (P): ----- ----- ----- -0.035 0.426 ----- RESID 46 (R): ----- ----- ----- 1.394 0.967 ----- RESID 47 (W): ----- ----- ----- -0.611 -0.107 ----- RESID 48 (T): ----- ----- ----- -0.544 0.989 ----- RESID 49 (L): ----- ----- ----- 3.520 0.083 ----- RESID 50 (A): ----- ----- ----- 0.676 -0.345 ----- RESID 51 (P): ----- ----- ----- -5.278 0.603 ----- RESID 52 (I): ----- ----- ----- 1.808 1.346 ----- RESID 53 (W): ----- ----- ----- 3.327 1.698 ----- RESID 54 (G): ----- ----- ----- 0.759 ----- ----- RESID 55 (T): ----- ----- ----- 1.620 -0.777 ----- RESID 56 (L): ----- ----- ----- 0.426 0.968 ----- RESID 57 (Y): ----- ----- ----- -0.358 1.004 ----- RESID 58 (S): ----- ----- ----- 1.178 0.671 ----- RESID 59 (A): ----- ----- ----- 1.566 0.358 ----- RESID 60 (M): ----- ----- ----- -0.120 0.016 ----- RESID 61 (G): ----- ----- ----- 1.157 ----- ----- RESID 62 (Y): ----- ----- ----- 4.036 1.506 ----- RESID 63 (G): ----- ----- ----- 1.897 ----- ----- RESID 64 (S): ----- ----- ----- 0.962 -0.501 ----- RESID 65 (Y): ----- ----- ----- -0.179 -1.046 ----- RESID 66 (I): ----- ----- ----- 0.563 -0.627 ----- RESID 67 (V): ----- ----- ----- 1.515 1.356 ----- RESID 68 (W): ----- ----- ----- 4.536 1.040 ----- RESID 69 (K): ----- ----- ----- 1.153 0.716 ----- RESID 70 (E): ----- ----- ----- 0.379 -0.230 ----- RESID 71 (L): ----- ----- ----- -0.194 -0.677 ----- RESID 72 (G): ----- ----- ----- 0.941 ----- ----- RESID 73 (G): ----- ----- ----- -2.086 ----- ----- RESID 74 (F): ----- ----- ----- -0.609 -2.060 ----- RESID 75 (T): ----- ----- ----- 0.957 1.924 ----- RESID 76 (E): ----- ----- ----- 1.045 0.155 ----- RESID 77 (D): ----- ----- ----- 0.363 0.753 ----- RESID 78 (A): ----- ----- ----- -1.013 1.262 ----- RESID 79 (M): ----- ----- ----- 1.324 0.801 ----- RESID 80 (V): ----- ----- ----- -0.136 -0.082 ----- RESID 81 (P): ----- ----- ----- 1.054 0.438 ----- RESID 82 (L): ----- ----- ----- -1.822 -0.132 ----- RESID 83 (G): ----- ----- ----- 0.963 ----- ----- RESID 84 (L): ----- ----- ----- 1.542 0.182 ----- RESID 85 (Y): ----- ----- ----- 0.042 1.050 ----- RESID 86 (T): ----- ----- ----- 1.004 -0.557 ----- RESID 87 (G): ----- ----- ----- 1.192 ----- ----- RESID 88 (Q): ----- ----- ----- 0.411 0.763 ----- RESID 89 (L): ----- ----- ----- -0.226 0.724 ----- RESID 90 (A): ----- ----- ----- 0.544 -0.175 ----- RESID 91 (L): ----- ----- ----- 0.316 0.512 ----- RESID 92 (N): ----- ----- ----- 3.038 -0.189 ----- RESID 93 (W): ----- ----- ----- -0.773 0.200 ----- RESID 94 (A): ----- ----- ----- 0.933 1.795 ----- RESID 95 (W): ----- ----- ----- 9.299 0.671 ----- RESID 97 (P): ----- ----- ----- 2.763 0.880 ----- RESID 98 (I): ----- ----- ----- 5.618 3.105 ----- RESID 99 (F): ----- ----- ----- 0.835 0.771 ----- RESID 100 (F): ----- ----- ----- 1.853 2.073 ----- RESID 101 (G): ----- ----- ----- 1.625 ----- ----- RESID 102 (A): ----- ----- ----- -1.317 0.222 ----- RESID 103 (R): ----- ----- ----- -0.914 0.942 ----- RESID 104 (Q): ----- ----- ----- -0.624 -1.919 ----- RESID 105 (M): ----- ----- ----- 2.785 4.101 ----- RESID 106 (G): ----- ----- ----- 0.562 ----- ----- RESID 107 (W): ----- ----- ----- 2.818 2.857 ----- RESID 108 (A): ----- ----- ----- 1.636 1.418 ----- RESID 109 (L): ----- ----- ----- 0.947 0.566 ----- RESID 110 (A): ----- ----- ----- 0.545 1.496 ----- RESID 111 (D): ----- ----- ----- 2.227 -1.246 ----- RESID 112 (L): ----- ----- ----- 0.745 0.037 ----- RESID 113 (L): ----- ----- ----- 0.813 0.274 ----- RESID 114 (L): ----- ----- ----- 0.409 1.118 ----- RESID 115 (V): ----- ----- ----- 1.422 1.416 ----- RESID 116 (S): ----- ----- ----- 2.375 0.156 ----- RESID 117 (G): ----- ----- ----- 0.771 ----- ----- RESID 118 (V): ----- ----- ----- 2.000 -0.027 ----- RESID 119 (A): ----- ----- ----- 1.405 -0.185 ----- RESID 120 (T): ----- ----- ----- 2.456 -1.024 ----- RESID 121 (A): ----- ----- ----- 1.051 -0.086 ----- RESID 122 (T): ----- ----- ----- 2.751 0.140 ----- RESID 123 (T): ----- ----- ----- 4.031 0.107 ----- RESID 124 (L): ----- ----- ----- 3.128 0.696 ----- RESID 125 (A): ----- ----- ----- 1.691 0.016 ----- RESID 126 (W): ----- ----- ----- 2.217 0.625 ----- RESID 127 (H): ----- ----- ----- 3.599 1.417 ----- RESID 128 (R): ----- ----- ----- -0.446 0.535 ----- RESID 129 (V): ----- ----- ----- -0.777 1.628 ----- RESID 130 (S): ----- ----- ----- 0.322 -0.950 ----- RESID 131 (P): ----- ----- ----- -0.645 1.907 ----- RESID 132 (P): ----- ----- ----- 2.152 1.357 ----- RESID 133 (A): ----- ----- ----- 0.397 1.395 ----- RESID 134 (A): ----- ----- ----- 1.703 0.980 ----- RESID 135 (R): ----- ----- ----- 0.401 0.137 ----- RESID 136 (L): ----- ----- ----- 1.083 -1.024 ----- RESID 137 (L): ----- ----- ----- -1.183 -1.073 ----- RESID 138 (Y): ----- ----- ----- -2.016 7.698 ----- RESID 139 (P): ----- ----- ----- 1.016 0.876 ----- RESID 140 (Y): ----- ----- ----- 0.084 0.628 ----- RESID 141 (L): ----- ----- ----- 1.168 0.895 ----- RESID 142 (A): ----- ----- ----- 0.398 0.551 ----- RESID 143 (W): ----- ----- ----- 1.130 1.419 ----- RESID 144 (L): ----- ----- ----- 0.851 0.777 ----- RESID 145 (A): ----- ----- ----- 1.408 -0.276 ----- RESID 146 (F): ----- ----- ----- 0.065 0.184 ----- RESID 147 (A): ----- ----- ----- -0.137 -0.320 ----- RESID 148 (T): ----- ----- ----- 1.349 -0.552 ----- RESID 149 (V): ----- ----- ----- 1.923 0.414 ----- RESID 150 (L): ----- ----- ----- 0.411 0.439 ----- RESID 151 (N): ----- ----- ----- 0.053 2.560 ----- RESID 152 (Y): ----- ----- ----- 1.534 -0.548 ----- RESID 153 (Y): ----- ----- ----- 2.296 0.167 ----- RESID 154 (V): ----- ----- ----- 0.601 1.866 ----- RESID 155 (W): ----- ----- ----- 0.765 0.436 ----- RESID 156 (R): ----- ----- ----- 0.972 1.018 ----- RESID 157 (D): ----- ----- ----- 0.209 0.398 ----- RESID 158 (N): ----- ----- ----- -0.571 2.542 ----- RESID 159 (S): ----- ----- ----- 0.750 2.280 ----- RESID 160 (G): ----- ----- ----- 0.721 ----- ----- RESID 161 (R): ----- ----- ----- 0.602 0.779 ----- RESID 162 (R): ----- ----- ----- -0.049 0.098 ----- RESID 163 (G): ----- ----- ----- 0.740 ----- ----- RESID 164 (G): ----- ----- ----- 0.488 ----- ----- RESID 165 (S): ----- ----- ----- -0.331 1.403 ----- RESID 166 (R): ----- ----- ----- -0.482 1.423 ----- RESID 167 (L): ----- ----- ----- 1.946 2.424 ----- RESID 168 (A): ----- ----- ----- -1.459 0.629 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.937 ppm Count: 166 Average Difference: -0.857 +/- 1.742 ppm DATA CS_STAT_INFO CB RMS: 1.369 ppm Count: 146 Average Difference: -0.572 +/- 1.248 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 55.800 55.800 63.299 -7.499 RESID 2 (P): CB 33.900 33.900 32.389 1.511 RESID 3 (E): CA 56.800 56.800 57.376 -0.576 RESID 3 (E): CB 28.900 28.900 29.834 -0.934 RESID 4 (S): CA 63.600 63.600 57.320 6.280 RESID 4 (S): CB 62.300 62.300 62.273 0.028 RESID 5 (W): CA 59.000 59.000 57.170 1.830 RESID 5 (W): CB 30.100 30.100 29.925 0.175 RESID 6 (V): CA 69.400 69.400 67.101 2.299 RESID 6 (V): CB 29.400 29.400 30.561 -1.161 RESID 7 (P): CA 66.500 66.500 65.815 0.685 RESID 7 (P): CB 31.100 31.100 30.606 0.494 RESID 8 (A): CA 55.600 55.600 55.085 0.515 RESID 8 (A): CB 18.400 18.400 18.277 0.122 RESID 9 (V): CA 66.800 66.800 66.410 0.390 RESID 9 (V): CB 32.400 32.400 31.235 1.165 RESID 10 (G): CA 48.300 48.300 47.449 0.851 RESID 11 (L): CA 58.600 58.600 57.721 0.879 RESID 11 (L): CB 40.400 40.400 42.020 -1.620 RESID 12 (T): CA 68.500 68.500 64.385 4.115 RESID 12 (T): CB 68.600 68.600 69.425 -0.825 RESID 13 (L): CA 56.800 56.800 57.147 -0.347 RESID 13 (L): CB 44.000 44.000 41.808 2.192 RESID 14 (V): CA 69.100 69.100 68.431 0.669 RESID 14 (V): CB 31.100 31.100 28.795 2.305 RESID 15 (P): CA 67.500 67.500 65.530 1.970 RESID 15 (P): CB 32.300 32.300 30.364 1.936 RESID 16 (S): CA 62.900 62.900 60.270 2.630 RESID 16 (S): CB 63.500 63.500 62.527 0.973 RESID 17 (L): CA 58.800 58.800 57.764 1.036 RESID 17 (L): CB 41.400 41.400 41.790 -0.390 RESID 18 (G): CA 45.200 45.200 47.040 -1.840 RESID 19 (G): CA 47.500 47.500 46.586 0.914 RESID 20 (F): CA 62.200 62.200 61.481 0.719 RESID 20 (F): CB 39.000 39.000 39.873 -0.873 RESID 21 (M): CA 59.200 59.200 58.275 0.925 RESID 21 (M): CB 32.900 32.900 32.779 0.121 RESID 22 (G): CA 48.200 48.200 45.795 2.405 RESID 23 (A): CA 55.100 55.100 54.516 0.584 RESID 23 (A): CB 18.700 18.700 18.441 0.259 RESID 24 (Y): CA 62.200 62.200 60.417 1.783 RESID 24 (Y): CB 39.000 39.000 37.866 1.134 RESID 25 (F): CA 60.600 60.600 60.846 -0.246 RESID 25 (F): CB 40.100 40.100 39.164 0.935 RESID 26 (V): CA 63.700 63.700 65.493 -1.793 RESID 26 (V): CB 32.300 32.300 31.321 0.979 RESID 27 (R): CA 57.300 57.300 58.589 -1.288 RESID 27 (R): CB 31.200 31.200 30.075 1.125 RESID 28 (G): CA 46.900 46.900 45.028 1.872 RESID 29 (E): CA 59.500 59.500 57.504 1.996 RESID 29 (E): CB 30.200 30.200 29.601 0.599 RESID 30 (G): CA 48.700 48.700 47.245 1.455 RESID 31 (L): CA 58.400 58.400 57.386 1.014 RESID 31 (L): CB 42.200 42.200 41.472 0.728 RESID 32 (R): CA 60.200 60.200 58.925 1.275 RESID 32 (R): CB 30.600 30.600 30.399 0.201 RESID 33 (W): CA 61.000 61.000 60.557 0.443 RESID 33 (W): CB 27.900 27.900 28.540 -0.640 RESID 34 (Y): CA 61.000 61.000 61.009 -0.009 RESID 34 (Y): CB 40.300 40.300 38.494 1.806 RESID 35 (A): CA 55.300 55.300 54.073 1.227 RESID 35 (A): CB 18.600 18.600 18.808 -0.208 RESID 36 (G): CA 45.500 45.500 45.328 0.172 RESID 37 (L): CA 54.500 54.500 52.966 1.534 RESID 37 (L): CB 41.700 41.700 42.931 -1.231 RESID 38 (Q): CA 57.100 57.100 55.733 1.367 RESID 38 (Q): CB 28.700 28.700 29.123 -0.423 RESID 39 (K): CA 53.700 53.700 52.937 0.763 RESID 39 (K): CB 32.800 32.800 34.759 -1.959 RESID 40 (P): CA 62.300 62.300 62.691 -0.391 RESID 40 (P): CB 31.600 31.600 29.897 1.703 RESID 41 (S): CA 61.200 61.200 60.100 1.100 RESID 41 (S): CB 63.700 63.700 63.153 0.547 RESID 42 (W): CA 53.600 53.600 55.530 -1.930 RESID 42 (W): CB 27.800 27.800 29.332 -1.532 RESID 43 (H): CA 56.200 56.200 53.523 2.677 RESID 43 (H): CB 29.600 29.600 29.598 0.002 RESID 44 (P): CA 61.900 61.900 60.924 0.976 RESID 44 (P): CB 31.300 31.300 31.839 -0.539 RESID 45 (P): CA 62.700 62.700 63.401 -0.701 RESID 45 (P): CB 33.300 33.300 32.317 0.983 RESID 46 (R): CA 60.700 60.700 59.005 1.695 RESID 46 (R): CB 30.500 30.500 29.521 0.979 RESID 47 (W): CA 58.900 58.900 59.594 -0.694 RESID 47 (W): CB 28.500 28.500 28.399 0.101 RESID 48 (T): CA 63.800 63.800 63.831 -0.031 RESID 48 (T): CB 70.000 70.000 68.852 1.148 RESID 49 (L): CA 59.200 59.200 55.906 3.295 RESID 49 (L): CB 42.100 42.100 41.897 0.203 RESID 50 (A): CA 57.100 57.100 55.945 1.155 RESID 50 (A): CB 16.000 16.000 15.949 0.051 RESID 51 (P): CA 59.300 59.300 64.266 -4.966 RESID 51 (P): CB 31.100 31.100 30.218 0.882 RESID 52 (I): CA 66.900 66.900 64.395 2.505 RESID 52 (I): CB 37.800 37.800 36.646 1.154 RESID 53 (W): CA 62.200 62.200 58.586 3.615 RESID 53 (W): CB 30.500 30.500 27.921 2.579 RESID 54 (G): CA 48.200 48.200 47.112 1.088 RESID 55 (T): CA 68.700 68.700 66.305 2.396 RESID 55 (T): CB 67.800 67.800 68.800 -1.000 RESID 56 (L): CA 58.700 58.700 58.211 0.489 RESID 56 (L): CB 42.000 42.000 41.384 0.616 RESID 57 (Y): CA 60.100 60.100 61.259 -1.159 RESID 57 (Y): CB 38.600 38.600 38.269 0.331 RESID 58 (S): CA 62.800 62.800 61.372 1.428 RESID 58 (S): CB 63.200 63.200 63.252 -0.052 RESID 59 (A): CA 56.200 56.200 54.948 1.252 RESID 59 (A): CB 18.500 18.500 18.182 0.318 RESID 60 (M): CA 59.400 59.400 59.454 -0.054 RESID 60 (M): CB 32.300 32.300 32.375 -0.075 RESID 61 (G): CA 48.400 48.400 47.311 1.089 RESID 62 (Y): CA 62.500 62.500 59.424 3.076 RESID 62 (Y): CB 38.500 38.500 37.758 0.743 RESID 63 (G): CA 48.900 48.900 47.284 1.616 RESID 64 (S): CA 62.400 62.400 61.526 0.874 RESID 64 (S): CB 62.400 62.400 62.778 -0.378 RESID 65 (Y): CA 60.700 60.700 60.619 0.081 RESID 65 (Y): CB 37.000 37.000 37.707 -0.707 RESID 66 (I): CA 65.600 65.600 64.443 1.157 RESID 66 (I): CB 37.000 37.000 37.538 -0.538 RESID 67 (V): CA 67.900 67.900 65.739 2.161 RESID 67 (V): CB 31.500 31.500 31.406 0.094 RESID 68 (W): CA 62.300 62.300 56.699 5.601 RESID 68 (W): CB 29.300 29.300 27.653 1.647 RESID 69 (K): CA 59.400 59.400 57.948 1.452 RESID 69 (K): CB 32.200 32.200 31.335 0.865 RESID 70 (E): CA 58.800 58.800 58.414 0.385 RESID 70 (E): CB 29.600 29.600 29.677 -0.077 RESID 71 (L): CA 55.300 55.300 55.296 0.004 RESID 71 (L): CB 42.200 42.200 42.470 -0.270 RESID 72 (G): CA 45.600 45.600 44.663 0.937 RESID 73 (G): CA 42.900 42.900 44.929 -2.029 RESID 74 (F): CA 57.400 57.400 58.512 -1.112 RESID 74 (F): CB 37.600 37.600 39.669 -2.069 RESID 75 (T): CA 60.300 60.300 59.876 0.424 RESID 75 (T): CB 72.200 72.200 70.236 1.964 RESID 76 (E): CA 60.800 60.800 59.594 1.206 RESID 76 (E): CB 29.600 29.600 29.438 0.162 RESID 77 (D): CA 56.800 56.800 56.105 0.695 RESID 77 (D): CB 41.400 41.400 40.770 0.630 RESID 78 (A): CA 52.800 52.800 54.153 -1.353 RESID 78 (A): CB 20.600 20.600 19.472 1.128 RESID 79 (M): CA 60.700 60.700 59.089 1.611 RESID 79 (M): CB 33.300 33.300 32.382 0.918 RESID 80 (V): CA 68.800 68.800 68.641 0.159 RESID 80 (V): CB 29.400 29.400 29.000 0.400 RESID 81 (P): CA 67.400 67.400 66.189 1.211 RESID 81 (P): CB 32.200 32.200 31.794 0.406 RESID 82 (L): CA 56.800 56.800 58.633 -1.833 RESID 82 (L): CB 41.500 41.500 41.643 -0.143 RESID 83 (G): CA 48.200 48.200 47.229 0.971 RESID 84 (L): CA 59.000 59.000 57.072 1.928 RESID 84 (L): CB 42.100 42.100 41.813 0.287 RESID 85 (Y): CA 61.600 61.600 60.943 0.657 RESID 85 (Y): CB 39.600 39.600 38.180 1.420 RESID 86 (T): CA 68.000 68.000 66.108 1.893 RESID 86 (T): CB 67.800 67.800 68.461 -0.661 RESID 87 (G): CA 47.900 47.900 46.813 1.087 RESID 88 (Q): CA 58.700 58.700 58.447 0.253 RESID 88 (Q): CB 29.100 29.100 28.400 0.700 RESID 89 (L): CA 57.800 57.800 58.284 -0.484 RESID 89 (L): CB 41.900 41.900 41.344 0.556 RESID 90 (A): CA 55.600 55.600 55.043 0.557 RESID 90 (A): CB 17.900 17.900 18.050 -0.151 RESID 91 (L): CA 58.000 58.000 57.819 0.181 RESID 91 (L): CB 42.200 42.200 41.858 0.342 RESID 92 (N): CA 59.000 59.000 55.272 3.728 RESID 92 (N): CB 39.300 39.300 39.227 0.073 RESID 93 (W): CA 57.400 57.400 58.339 -0.939 RESID 93 (W): CB 29.700 29.700 29.559 0.141 RESID 94 (A): CA 53.600 53.600 52.526 1.074 RESID 94 (A): CB 18.800 18.800 16.945 1.855 RESID 95 (W): CA 65.900 65.900 56.790 9.110 RESID 95 (W): CB 28.700 28.700 28.083 0.617 RESID 97 (P): CA 67.500 67.500 64.785 2.715 RESID 97 (P): CB 32.100 32.100 31.144 0.956 RESID 98 (I): CA 66.600 66.600 61.256 5.344 RESID 98 (I): CB 39.500 39.500 36.728 2.772 RESID 99 (F): CA 62.300 62.300 61.611 0.688 RESID 99 (F): CB 39.700 39.700 38.256 1.444 RESID 100 (F): CA 61.200 61.200 60.207 0.993 RESID 100 (F): CB 39.400 39.400 37.735 1.665 RESID 101 (G): CA 47.600 47.600 46.647 0.953 RESID 102 (A): CA 52.000 52.000 53.339 -1.339 RESID 102 (A): CB 18.600 18.600 18.820 -0.220 RESID 103 (R): CA 55.600 55.600 56.850 -1.250 RESID 103 (R): CB 31.000 31.000 29.785 1.215 RESID 104 (Q): CA 53.300 53.300 53.028 0.272 RESID 104 (Q): CB 29.200 29.200 31.310 -2.110 RESID 105 (M): CA 60.600 60.600 58.074 2.526 RESID 105 (M): CB 36.100 36.100 31.875 4.225 RESID 106 (G): CA 46.500 46.500 46.288 0.212 RESID 107 (W): CA 59.800 59.800 56.894 2.906 RESID 107 (W): CB 30.200 30.200 27.410 2.790 RESID 108 (A): CA 55.700 55.700 54.110 1.590 RESID 108 (A): CB 19.300 19.300 17.974 1.327 RESID 109 (L): CA 58.700 58.700 57.751 0.949 RESID 109 (L): CB 41.900 41.900 41.508 0.392 RESID 110 (A): CA 56.000 56.000 55.438 0.562 RESID 110 (A): CB 18.700 18.700 17.077 1.623 RESID 111 (D): CA 58.400 58.400 56.459 1.941 RESID 111 (D): CB 38.400 38.400 39.770 -1.370 RESID 112 (L): CA 58.600 58.600 58.162 0.438 RESID 112 (L): CB 41.700 41.700 41.903 -0.203 RESID 113 (L): CA 58.900 58.900 58.096 0.805 RESID 113 (L): CB 42.100 42.100 41.840 0.260 RESID 114 (L): CA 58.800 58.800 58.211 0.589 RESID 114 (L): CB 42.100 42.100 40.485 1.615 RESID 115 (V): CA 68.000 68.000 67.003 0.997 RESID 115 (V): CB 32.200 32.200 31.053 1.147 RESID 116 (S): CA 63.900 63.900 61.030 2.870 RESID 116 (S): CB 63.000 63.000 62.646 0.354 RESID 117 (G): CA 48.000 48.000 47.161 0.839 RESID 118 (V): CA 67.200 67.200 65.353 1.847 RESID 118 (V): CB 31.700 31.700 32.138 -0.438 RESID 119 (A): CA 56.600 56.600 55.446 1.154 RESID 119 (A): CB 18.500 18.500 18.417 0.083 RESID 120 (T): CA 69.400 69.400 67.051 2.349 RESID 120 (T): CB 67.600 67.600 68.696 -1.096 RESID 121 (A): CA 56.200 56.200 55.418 0.782 RESID 121 (A): CB 18.200 18.200 18.230 -0.030 RESID 122 (T): CA 68.200 68.200 65.813 2.387 RESID 122 (T): CB 68.400 68.400 67.722 0.678 RESID 123 (T): CA 68.700 68.700 65.171 3.529 RESID 123 (T): CB 68.800 68.800 68.864 -0.064 RESID 124 (L): CA 59.000 59.000 56.440 2.560 RESID 124 (L): CB 42.100 42.100 41.464 0.636 RESID 125 (A): CA 55.500 55.500 53.897 1.603 RESID 125 (A): CB 18.800 18.800 19.044 -0.244 RESID 126 (W): CA 60.600 60.600 57.936 2.664 RESID 126 (W): CB 29.200 29.200 28.699 0.501 RESID 127 (H): CA 61.900 61.900 58.584 3.316 RESID 127 (H): CB 30.700 30.700 29.474 1.226 RESID 128 (R): CA 58.500 58.500 58.503 -0.003 RESID 128 (R): CB 30.800 30.800 30.132 0.668 RESID 129 (V): CA 63.900 63.900 64.409 -0.509 RESID 129 (V): CB 34.200 34.200 32.731 1.469 RESID 130 (S): CA 55.500 55.500 55.481 0.019 RESID 130 (S): CB 63.400 63.400 63.684 -0.283 RESID 131 (P): CA 63.800 63.800 64.872 -1.072 RESID 131 (P): CB 32.300 32.300 30.749 1.551 RESID 132 (P): CA 67.400 67.400 65.480 1.920 RESID 132 (P): CB 32.400 32.400 30.945 1.454 RESID 133 (A): CA 55.400 55.400 54.849 0.552 RESID 133 (A): CB 19.200 19.200 18.023 1.177 RESID 134 (A): CA 55.800 55.800 54.277 1.523 RESID 134 (A): CB 18.600 18.600 18.007 0.593 RESID 135 (R): CA 58.600 58.600 57.747 0.853 RESID 135 (R): CB 30.500 30.500 30.181 0.319 RESID 136 (L): CA 57.600 57.600 56.695 0.905 RESID 136 (L): CB 41.200 41.200 42.537 -1.337 RESID 137 (L): CA 55.000 55.000 56.576 -1.576 RESID 137 (L): CB 42.200 42.200 42.859 -0.659 RESID 138 (Y): CA 60.500 60.500 62.520 -2.020 RESID 138 (Y): CB 42.700 42.700 35.010 7.690 RESID 139 (P): CA 65.900 65.900 64.829 1.071 RESID 139 (P): CB 31.000 31.000 30.072 0.928 RESID 140 (Y): CA 58.800 58.800 59.080 -0.280 RESID 140 (Y): CB 38.200 38.200 37.635 0.565 RESID 141 (L): CA 58.500 58.500 57.686 0.814 RESID 141 (L): CB 41.600 41.600 40.781 0.820 RESID 142 (A): CA 55.600 55.600 55.056 0.544 RESID 142 (A): CB 18.400 18.400 17.901 0.499 RESID 143 (W): CA 60.300 60.300 59.518 0.782 RESID 143 (W): CB 30.300 30.300 28.788 1.512 RESID 144 (L): CA 58.100 58.100 57.416 0.684 RESID 144 (L): CB 41.500 41.500 40.667 0.833 RESID 145 (A): CA 56.200 56.200 54.729 1.471 RESID 145 (A): CB 17.700 17.700 17.973 -0.273 RESID 146 (F): CA 61.100 61.100 61.471 -0.371 RESID 146 (F): CB 39.400 39.400 39.356 0.044 RESID 147 (A): CA 55.100 55.100 55.520 -0.420 RESID 147 (A): CB 17.800 17.800 18.168 -0.368 RESID 148 (T): CA 68.400 68.400 67.588 0.812 RESID 148 (T): CB 68.100 68.100 68.163 -0.063 RESID 149 (V): CA 68.000 68.000 66.247 1.753 RESID 149 (V): CB 31.700 31.700 31.301 0.399 RESID 150 (L): CA 59.400 59.400 58.991 0.409 RESID 150 (L): CB 42.100 42.100 41.669 0.431 RESID 151 (N): CA 56.500 56.500 56.238 0.262 RESID 151 (N): CB 40.700 40.700 38.112 2.588 RESID 152 (Y): CA 63.500 63.500 62.025 1.475 RESID 152 (Y): CB 37.900 37.900 38.405 -0.505 RESID 153 (Y): CA 64.000 64.000 62.236 1.764 RESID 153 (Y): CB 39.000 39.000 38.897 0.103 RESID 154 (V): CA 67.300 67.300 67.155 0.145 RESID 154 (V): CB 32.700 32.700 31.213 1.487 RESID 155 (W): CA 61.300 61.300 60.321 0.979 RESID 155 (W): CB 28.300 28.300 28.075 0.225 RESID 156 (R): CA 59.400 59.400 58.871 0.529 RESID 156 (R): CB 30.500 30.500 29.242 1.258 RESID 157 (D): CA 56.400 56.400 57.351 -0.951 RESID 157 (D): CB 41.500 41.500 40.335 1.165 RESID 158 (N): CA 53.900 53.900 53.940 -0.040 RESID 158 (N): CB 41.700 41.700 39.413 2.287 RESID 159 (S): CA 60.000 60.000 60.341 -0.341 RESID 159 (S): CB 64.300 64.300 62.325 1.975 RESID 160 (G): CA 45.700 45.700 45.199 0.501 RESID 161 (R): CA 56.600 56.600 57.592 -0.992 RESID 161 (R): CB 31.100 31.100 30.009 1.091 RESID 162 (R): CA 56.600 56.600 55.769 0.831 RESID 162 (R): CB 31.000 31.000 29.840 1.160 RESID 163 (G): CA 45.800 45.800 44.892 0.908 RESID 164 (G): CA 45.700 45.700 45.373 0.327 RESID 165 (S): CA 58.800 58.800 59.415 -0.615 RESID 165 (S): CB 64.400 64.400 63.300 1.101 RESID 166 (R): CA 56.600 56.600 56.367 0.233 RESID 166 (R): CB 31.100 31.100 30.729 0.371 RESID 167 (L): CA 55.700 55.700 53.385 2.315 RESID 167 (L): CB 42.800 42.800 39.960 2.840 RESID 168 (A): CA 52.600 52.600 52.848 -0.248 RESID 168 (A): CB 19.700 19.700 18.214 1.486 N HA C CA CB H RESID 3 (E): ----- ----- ----- -0.576 -0.934 ----- RESID 4 (S): ----- ----- ----- 6.280 0.028 ----- RESID 5 (W): ----- ----- ----- 1.830 0.175 ----- RESID 6 (V): ----- ----- ----- 2.299 -1.161 ----- RESID 7 (P): ----- ----- ----- 0.685 0.494 ----- RESID 8 (A): ----- ----- ----- 0.515 0.122 ----- RESID 9 (V): ----- ----- ----- 0.390 1.165 ----- RESID 10 (G): ----- ----- ----- 0.851 ----- ----- RESID 11 (L): ----- ----- ----- 0.879 -1.620 ----- RESID 12 (T): ----- ----- ----- 4.115 -0.825 ----- RESID 13 (L): ----- ----- ----- -0.347 2.192 ----- RESID 14 (V): ----- ----- ----- 0.669 2.305 ----- RESID 15 (P): ----- ----- ----- 1.970 1.936 ----- RESID 16 (S): ----- ----- ----- 2.630 0.973 ----- RESID 17 (L): ----- ----- ----- 1.036 -0.390 ----- RESID 18 (G): ----- ----- ----- -1.840 ----- ----- RESID 19 (G): ----- ----- ----- 0.914 ----- ----- RESID 20 (F): ----- ----- ----- 0.719 -0.873 ----- RESID 21 (M): ----- ----- ----- 0.925 0.121 ----- RESID 22 (G): ----- ----- ----- 2.405 ----- ----- RESID 23 (A): ----- ----- ----- 0.584 0.259 ----- RESID 24 (Y): ----- ----- ----- 1.783 1.134 ----- RESID 25 (F): ----- ----- ----- -0.246 0.935 ----- RESID 26 (V): ----- ----- ----- -1.793 0.979 ----- RESID 27 (R): ----- ----- ----- -1.288 1.125 ----- RESID 28 (G): ----- ----- ----- 1.872 ----- ----- RESID 29 (E): ----- ----- ----- 1.996 0.599 ----- RESID 30 (G): ----- ----- ----- 1.455 ----- ----- RESID 31 (L): ----- ----- ----- 1.014 0.728 ----- RESID 32 (R): ----- ----- ----- 1.275 0.201 ----- RESID 33 (W): ----- ----- ----- 0.443 -0.640 ----- RESID 34 (Y): ----- ----- ----- -0.009 1.806 ----- RESID 35 (A): ----- ----- ----- 1.227 -0.208 ----- RESID 36 (G): ----- ----- ----- 0.172 ----- ----- RESID 37 (L): ----- ----- ----- 1.534 -1.231 ----- RESID 38 (Q): ----- ----- ----- 1.367 -0.423 ----- RESID 39 (K): ----- ----- ----- 0.763 -1.959 ----- RESID 40 (P): ----- ----- ----- -0.391 1.703 ----- RESID 41 (S): ----- ----- ----- 1.100 0.547 ----- RESID 42 (W): ----- ----- ----- -1.930 -1.532 ----- RESID 43 (H): ----- ----- ----- 2.677 0.002 ----- RESID 44 (P): ----- ----- ----- 0.976 -0.539 ----- RESID 45 (P): ----- ----- ----- -0.701 0.983 ----- RESID 46 (R): ----- ----- ----- 1.695 0.979 ----- RESID 47 (W): ----- ----- ----- -0.694 0.101 ----- RESID 48 (T): ----- ----- ----- -0.031 1.148 ----- RESID 49 (L): ----- ----- ----- 3.295 0.203 ----- RESID 50 (A): ----- ----- ----- 1.155 0.051 ----- RESID 51 (P): ----- ----- ----- -4.966 0.882 ----- RESID 52 (I): ----- ----- ----- 2.505 1.154 ----- RESID 53 (W): ----- ----- ----- 3.615 2.579 ----- RESID 54 (G): ----- ----- ----- 1.088 ----- ----- RESID 55 (T): ----- ----- ----- 2.396 -1.000 ----- RESID 56 (L): ----- ----- ----- 0.489 0.616 ----- RESID 57 (Y): ----- ----- ----- -1.159 0.331 ----- RESID 58 (S): ----- ----- ----- 1.428 -0.052 ----- RESID 59 (A): ----- ----- ----- 1.252 0.318 ----- RESID 60 (M): ----- ----- ----- -0.054 -0.075 ----- RESID 61 (G): ----- ----- ----- 1.089 ----- ----- RESID 62 (Y): ----- ----- ----- 3.076 0.743 ----- RESID 63 (G): ----- ----- ----- 1.616 ----- ----- RESID 64 (S): ----- ----- ----- 0.874 -0.378 ----- RESID 65 (Y): ----- ----- ----- 0.081 -0.707 ----- RESID 66 (I): ----- ----- ----- 1.157 -0.538 ----- RESID 67 (V): ----- ----- ----- 2.161 0.094 ----- RESID 68 (W): ----- ----- ----- 5.601 1.647 ----- RESID 69 (K): ----- ----- ----- 1.452 0.865 ----- RESID 70 (E): ----- ----- ----- 0.385 -0.077 ----- RESID 71 (L): ----- ----- ----- 0.004 -0.270 ----- RESID 72 (G): ----- ----- ----- 0.937 ----- ----- RESID 73 (G): ----- ----- ----- -2.029 ----- ----- RESID 74 (F): ----- ----- ----- -1.112 -2.069 ----- RESID 75 (T): ----- ----- ----- 0.424 1.964 ----- RESID 76 (E): ----- ----- ----- 1.206 0.162 ----- RESID 77 (D): ----- ----- ----- 0.695 0.630 ----- RESID 78 (A): ----- ----- ----- -1.353 1.128 ----- RESID 79 (M): ----- ----- ----- 1.611 0.918 ----- RESID 80 (V): ----- ----- ----- 0.159 0.400 ----- RESID 81 (P): ----- ----- ----- 1.211 0.406 ----- RESID 82 (L): ----- ----- ----- -1.833 -0.143 ----- RESID 83 (G): ----- ----- ----- 0.971 ----- ----- RESID 84 (L): ----- ----- ----- 1.928 0.287 ----- RESID 85 (Y): ----- ----- ----- 0.657 1.420 ----- RESID 86 (T): ----- ----- ----- 1.893 -0.661 ----- RESID 87 (G): ----- ----- ----- 1.087 ----- ----- RESID 88 (Q): ----- ----- ----- 0.253 0.700 ----- RESID 89 (L): ----- ----- ----- -0.484 0.556 ----- RESID 90 (A): ----- ----- ----- 0.557 -0.151 ----- RESID 91 (L): ----- ----- ----- 0.181 0.342 ----- RESID 92 (N): ----- ----- ----- 3.728 0.073 ----- RESID 93 (W): ----- ----- ----- -0.939 0.141 ----- RESID 94 (A): ----- ----- ----- 1.074 1.855 ----- RESID 95 (W): ----- ----- ----- 9.110 0.617 ----- RESID 97 (P): ----- ----- ----- 2.715 0.956 ----- RESID 98 (I): ----- ----- ----- 5.344 2.772 ----- RESID 99 (F): ----- ----- ----- 0.688 1.444 ----- RESID 100 (F): ----- ----- ----- 0.993 1.665 ----- RESID 101 (G): ----- ----- ----- 0.953 ----- ----- RESID 102 (A): ----- ----- ----- -1.339 -0.220 ----- RESID 103 (R): ----- ----- ----- -1.250 1.215 ----- RESID 104 (Q): ----- ----- ----- 0.272 -2.110 ----- RESID 105 (M): ----- ----- ----- 2.526 4.225 ----- RESID 106 (G): ----- ----- ----- 0.212 ----- ----- RESID 107 (W): ----- ----- ----- 2.906 2.790 ----- RESID 108 (A): ----- ----- ----- 1.590 1.327 ----- RESID 109 (L): ----- ----- ----- 0.949 0.392 ----- RESID 110 (A): ----- ----- ----- 0.562 1.623 ----- RESID 111 (D): ----- ----- ----- 1.941 -1.370 ----- RESID 112 (L): ----- ----- ----- 0.438 -0.203 ----- RESID 113 (L): ----- ----- ----- 0.805 0.260 ----- RESID 114 (L): ----- ----- ----- 0.589 1.615 ----- RESID 115 (V): ----- ----- ----- 0.997 1.147 ----- RESID 116 (S): ----- ----- ----- 2.870 0.354 ----- RESID 117 (G): ----- ----- ----- 0.839 ----- ----- RESID 118 (V): ----- ----- ----- 1.847 -0.438 ----- RESID 119 (A): ----- ----- ----- 1.154 0.083 ----- RESID 120 (T): ----- ----- ----- 2.349 -1.096 ----- RESID 121 (A): ----- ----- ----- 0.782 -0.030 ----- RESID 122 (T): ----- ----- ----- 2.387 0.678 ----- RESID 123 (T): ----- ----- ----- 3.529 -0.064 ----- RESID 124 (L): ----- ----- ----- 2.560 0.636 ----- RESID 125 (A): ----- ----- ----- 1.603 -0.244 ----- RESID 126 (W): ----- ----- ----- 2.664 0.501 ----- RESID 127 (H): ----- ----- ----- 3.316 1.226 ----- RESID 128 (R): ----- ----- ----- -0.003 0.668 ----- RESID 129 (V): ----- ----- ----- -0.509 1.469 ----- RESID 130 (S): ----- ----- ----- 0.019 -0.283 ----- RESID 131 (P): ----- ----- ----- -1.072 1.551 ----- RESID 132 (P): ----- ----- ----- 1.920 1.454 ----- RESID 133 (A): ----- ----- ----- 0.552 1.177 ----- RESID 134 (A): ----- ----- ----- 1.523 0.593 ----- RESID 135 (R): ----- ----- ----- 0.853 0.319 ----- RESID 136 (L): ----- ----- ----- 0.905 -1.337 ----- RESID 137 (L): ----- ----- ----- -1.576 -0.659 ----- RESID 138 (Y): ----- ----- ----- -2.020 7.690 ----- RESID 139 (P): ----- ----- ----- 1.071 0.928 ----- RESID 140 (Y): ----- ----- ----- -0.280 0.565 ----- RESID 141 (L): ----- ----- ----- 0.814 0.820 ----- RESID 142 (A): ----- ----- ----- 0.544 0.499 ----- RESID 143 (W): ----- ----- ----- 0.782 1.512 ----- RESID 144 (L): ----- ----- ----- 0.684 0.833 ----- RESID 145 (A): ----- ----- ----- 1.471 -0.273 ----- RESID 146 (F): ----- ----- ----- -0.371 0.044 ----- RESID 147 (A): ----- ----- ----- -0.420 -0.368 ----- RESID 148 (T): ----- ----- ----- 0.812 -0.063 ----- RESID 149 (V): ----- ----- ----- 1.753 0.399 ----- RESID 150 (L): ----- ----- ----- 0.409 0.431 ----- RESID 151 (N): ----- ----- ----- 0.262 2.588 ----- RESID 152 (Y): ----- ----- ----- 1.475 -0.505 ----- RESID 153 (Y): ----- ----- ----- 1.764 0.103 ----- RESID 154 (V): ----- ----- ----- 0.145 1.487 ----- RESID 155 (W): ----- ----- ----- 0.979 0.225 ----- RESID 156 (R): ----- ----- ----- 0.529 1.258 ----- RESID 157 (D): ----- ----- ----- -0.951 1.165 ----- RESID 158 (N): ----- ----- ----- -0.040 2.287 ----- RESID 159 (S): ----- ----- ----- -0.341 1.975 ----- RESID 160 (G): ----- ----- ----- 0.501 ----- ----- RESID 161 (R): ----- ----- ----- -0.992 1.091 ----- RESID 162 (R): ----- ----- ----- 0.831 1.160 ----- RESID 163 (G): ----- ----- ----- 0.908 ----- ----- RESID 164 (G): ----- ----- ----- 0.327 ----- ----- RESID 165 (S): ----- ----- ----- -0.615 1.101 ----- RESID 166 (R): ----- ----- ----- 0.233 0.371 ----- RESID 167 (L): ----- ----- ----- 2.315 2.840 ----- RESID 168 (A): ----- ----- ----- -0.248 1.486 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.924 ppm Count: 166 Average Difference: -0.873 +/- 1.720 ppm DATA CS_STAT_INFO CB RMS: 1.319 ppm Count: 146 Average Difference: -0.566 +/- 1.195 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): CA 55.800 55.800 63.179 -7.379 RESID 2 (P): CB 33.900 33.900 32.334 1.565 RESID 3 (E): CA 56.800 56.800 57.299 -0.499 RESID 3 (E): CB 28.900 28.900 30.285 -1.385 RESID 4 (S): CA 63.600 63.600 57.387 6.213 RESID 4 (S): CB 62.300 62.300 64.380 -2.080 RESID 5 (W): CA 59.000 59.000 57.092 1.908 RESID 5 (W): CB 30.100 30.100 29.845 0.255 RESID 6 (V): CA 69.400 69.400 67.307 2.093 RESID 6 (V): CB 29.400 29.400 30.628 -1.228 RESID 7 (P): CA 66.500 66.500 65.849 0.651 RESID 7 (P): CB 31.100 31.100 30.473 0.627 RESID 8 (A): CA 55.600 55.600 55.135 0.465 RESID 8 (A): CB 18.400 18.400 18.378 0.022 RESID 9 (V): CA 66.800 66.800 66.141 0.659 RESID 9 (V): CB 32.400 32.400 31.618 0.782 RESID 10 (G): CA 48.300 48.300 47.358 0.942 RESID 11 (L): CA 58.600 58.600 57.623 0.977 RESID 11 (L): CB 40.400 40.400 41.841 -1.441 RESID 12 (T): CA 68.500 68.500 64.500 4.000 RESID 12 (T): CB 68.600 68.600 69.713 -1.113 RESID 13 (L): CA 56.800 56.800 56.957 -0.157 RESID 13 (L): CB 44.000 44.000 41.564 2.436 RESID 14 (V): CA 69.100 69.100 68.944 0.156 RESID 14 (V): CB 31.100 31.100 29.213 1.887 RESID 15 (P): CA 67.500 67.500 65.441 2.059 RESID 15 (P): CB 32.300 32.300 30.421 1.879 RESID 16 (S): CA 62.900 62.900 60.615 2.285 RESID 16 (S): CB 63.500 63.500 62.661 0.839 RESID 17 (L): CA 58.800 58.800 57.785 1.015 RESID 17 (L): CB 41.400 41.400 41.682 -0.282 RESID 18 (G): CA 45.200 45.200 46.963 -1.763 RESID 19 (G): CA 47.500 47.500 46.666 0.834 RESID 20 (F): CA 62.200 62.200 61.735 0.465 RESID 20 (F): CB 39.000 39.000 39.298 -0.298 RESID 21 (M): CA 59.200 59.200 57.760 1.440 RESID 21 (M): CB 32.900 32.900 32.320 0.580 RESID 22 (G): CA 48.200 48.200 45.890 2.310 RESID 23 (A): CA 55.100 55.100 54.464 0.636 RESID 23 (A): CB 18.700 18.700 18.344 0.356 RESID 24 (Y): CA 62.200 62.200 60.033 2.167 RESID 24 (Y): CB 39.000 39.000 38.010 0.990 RESID 25 (F): CA 60.600 60.600 61.710 -1.110 RESID 25 (F): CB 40.100 40.100 38.996 1.104 RESID 26 (V): CA 63.700 63.700 65.465 -1.765 RESID 26 (V): CB 32.300 32.300 31.583 0.717 RESID 27 (R): CA 57.300 57.300 59.364 -2.064 RESID 27 (R): CB 31.200 31.200 29.982 1.218 RESID 28 (G): CA 46.900 46.900 45.505 1.395 RESID 29 (E): CA 59.500 59.500 57.993 1.507 RESID 29 (E): CB 30.200 30.200 28.493 1.707 RESID 30 (G): CA 48.700 48.700 46.687 2.014 RESID 31 (L): CA 58.400 58.400 57.852 0.548 RESID 31 (L): CB 42.200 42.200 41.704 0.496 RESID 32 (R): CA 60.200 60.200 58.730 1.470 RESID 32 (R): CB 30.600 30.600 30.707 -0.107 RESID 33 (W): CA 61.000 61.000 59.442 1.558 RESID 33 (W): CB 27.900 27.900 29.466 -1.566 RESID 34 (Y): CA 61.000 61.000 61.488 -0.488 RESID 34 (Y): CB 40.300 40.300 38.127 2.173 RESID 35 (A): CA 55.300 55.300 54.071 1.229 RESID 35 (A): CB 18.600 18.600 18.602 -0.002 RESID 36 (G): CA 45.500 45.500 45.240 0.260 RESID 37 (L): CA 54.500 54.500 52.628 1.872 RESID 37 (L): CB 41.700 41.700 42.702 -1.002 RESID 38 (Q): CA 57.100 57.100 55.521 1.579 RESID 38 (Q): CB 28.700 28.700 28.772 -0.072 RESID 39 (K): CA 53.700 53.700 53.045 0.655 RESID 39 (K): CB 32.800 32.800 33.340 -0.540 RESID 40 (P): CA 62.300 62.300 62.562 -0.262 RESID 40 (P): CB 31.600 31.600 32.012 -0.412 RESID 41 (S): CA 61.200 61.200 59.096 2.104 RESID 41 (S): CB 63.700 63.700 63.150 0.550 RESID 42 (W): CA 53.600 53.600 55.135 -1.534 RESID 42 (W): CB 27.800 27.800 28.374 -0.574 RESID 43 (H): CA 56.200 56.200 53.230 2.970 RESID 43 (H): CB 29.600 29.600 29.496 0.104 RESID 44 (P): CA 61.900 61.900 61.157 0.743 RESID 44 (P): CB 31.300 31.300 31.525 -0.225 RESID 45 (P): CA 62.700 62.700 62.389 0.311 RESID 45 (P): CB 33.300 33.300 33.269 0.031 RESID 46 (R): CA 60.700 60.700 59.181 1.519 RESID 46 (R): CB 30.500 30.500 29.291 1.209 RESID 47 (W): CA 58.900 58.900 59.526 -0.626 RESID 47 (W): CB 28.500 28.500 28.341 0.159 RESID 48 (T): CA 63.800 63.800 63.821 -0.021 RESID 48 (T): CB 70.000 70.000 69.086 0.914 RESID 49 (L): CA 59.200 59.200 56.189 3.011 RESID 49 (L): CB 42.100 42.100 41.633 0.466 RESID 50 (A): CA 57.100 57.100 56.325 0.775 RESID 50 (A): CB 16.000 16.000 15.845 0.155 RESID 51 (P): CA 59.300 59.300 64.586 -5.286 RESID 51 (P): CB 31.100 31.100 30.350 0.750 RESID 52 (I): CA 66.900 66.900 64.269 2.631 RESID 52 (I): CB 37.800 37.800 35.951 1.849 RESID 53 (W): CA 62.200 62.200 58.418 3.782 RESID 53 (W): CB 30.500 30.500 29.152 1.348 RESID 54 (G): CA 48.200 48.200 47.317 0.883 RESID 55 (T): CA 68.700 68.700 67.273 1.427 RESID 55 (T): CB 67.800 67.800 68.587 -0.787 RESID 56 (L): CA 58.700 58.700 57.707 0.993 RESID 56 (L): CB 42.000 42.000 41.355 0.645 RESID 57 (Y): CA 60.100 60.100 59.666 0.434 RESID 57 (Y): CB 38.600 38.600 37.750 0.850 RESID 58 (S): CA 62.800 62.800 61.499 1.300 RESID 58 (S): CB 63.200 63.200 62.420 0.780 RESID 59 (A): CA 56.200 56.200 54.988 1.212 RESID 59 (A): CB 18.500 18.500 18.111 0.389 RESID 60 (M): CA 59.400 59.400 59.559 -0.159 RESID 60 (M): CB 32.300 32.300 32.826 -0.526 RESID 61 (G): CA 48.400 48.400 47.495 0.905 RESID 62 (Y): CA 62.500 62.500 59.785 2.715 RESID 62 (Y): CB 38.500 38.500 37.943 0.557 RESID 63 (G): CA 48.900 48.900 47.077 1.823 RESID 64 (S): CA 62.400 62.400 61.210 1.190 RESID 64 (S): CB 62.400 62.400 63.169 -0.769 RESID 65 (Y): CA 60.700 60.700 59.947 0.753 RESID 65 (Y): CB 37.000 37.000 37.644 -0.644 RESID 66 (I): CA 65.600 65.600 64.661 0.939 RESID 66 (I): CB 37.000 37.000 37.411 -0.411 RESID 67 (V): CA 67.900 67.900 66.583 1.317 RESID 67 (V): CB 31.500 31.500 31.062 0.438 RESID 68 (W): CA 62.300 62.300 57.057 5.243 RESID 68 (W): CB 29.300 29.300 27.296 2.004 RESID 69 (K): CA 59.400 59.400 57.961 1.440 RESID 69 (K): CB 32.200 32.200 31.503 0.697 RESID 70 (E): CA 58.800 58.800 58.629 0.171 RESID 70 (E): CB 29.600 29.600 29.873 -0.273 RESID 71 (L): CA 55.300 55.300 54.116 1.184 RESID 71 (L): CB 42.200 42.200 42.316 -0.116 RESID 72 (G): CA 45.600 45.600 44.793 0.807 RESID 73 (G): CA 42.900 42.900 44.909 -2.009 RESID 74 (F): CA 57.400 57.400 58.561 -1.161 RESID 74 (F): CB 37.600 37.600 39.478 -1.878 RESID 75 (T): CA 60.300 60.300 59.644 0.656 RESID 75 (T): CB 72.200 72.200 70.100 2.100 RESID 76 (E): CA 60.800 60.800 59.651 1.149 RESID 76 (E): CB 29.600 29.600 29.444 0.156 RESID 77 (D): CA 56.800 56.800 55.938 0.862 RESID 77 (D): CB 41.400 41.400 40.326 1.074 RESID 78 (A): CA 52.800 52.800 54.047 -1.247 RESID 78 (A): CB 20.600 20.600 19.722 0.878 RESID 79 (M): CA 60.700 60.700 59.349 1.351 RESID 79 (M): CB 33.300 33.300 32.422 0.877 RESID 80 (V): CA 68.800 68.800 68.647 0.153 RESID 80 (V): CB 29.400 29.400 29.045 0.355 RESID 81 (P): CA 67.400 67.400 66.151 1.248 RESID 81 (P): CB 32.200 32.200 31.778 0.422 RESID 82 (L): CA 56.800 56.800 58.480 -1.680 RESID 82 (L): CB 41.500 41.500 41.718 -0.218 RESID 83 (G): CA 48.200 48.200 47.334 0.866 RESID 84 (L): CA 59.000 59.000 57.158 1.842 RESID 84 (L): CB 42.100 42.100 41.858 0.241 RESID 85 (Y): CA 61.600 61.600 61.350 0.250 RESID 85 (Y): CB 39.600 39.600 38.522 1.078 RESID 86 (T): CA 68.000 68.000 66.286 1.714 RESID 86 (T): CB 67.800 67.800 68.771 -0.971 RESID 87 (G): CA 47.900 47.900 47.020 0.880 RESID 88 (Q): CA 58.700 58.700 58.632 0.068 RESID 88 (Q): CB 29.100 29.100 28.407 0.694 RESID 89 (L): CA 57.800 57.800 58.185 -0.385 RESID 89 (L): CB 41.900 41.900 41.167 0.733 RESID 90 (A): CA 55.600 55.600 55.034 0.566 RESID 90 (A): CB 17.900 17.900 18.023 -0.123 RESID 91 (L): CA 58.000 58.000 57.657 0.343 RESID 91 (L): CB 42.200 42.200 41.760 0.440 RESID 92 (N): CA 59.000 59.000 56.392 2.608 RESID 92 (N): CB 39.300 39.300 39.266 0.034 RESID 93 (W): CA 57.400 57.400 58.219 -0.819 RESID 93 (W): CB 29.700 29.700 29.568 0.132 RESID 94 (A): CA 53.600 53.600 52.632 0.968 RESID 94 (A): CB 18.800 18.800 16.963 1.837 RESID 95 (W): CA 65.900 65.900 56.801 9.099 RESID 95 (W): CB 28.700 28.700 28.177 0.523 RESID 97 (P): CA 67.500 67.500 64.621 2.879 RESID 97 (P): CB 32.100 32.100 31.273 0.827 RESID 98 (I): CA 66.600 66.600 61.214 5.386 RESID 98 (I): CB 39.500 39.500 36.681 2.819 RESID 99 (F): CA 62.300 62.300 62.137 0.163 RESID 99 (F): CB 39.700 39.700 38.811 0.889 RESID 100 (F): CA 61.200 61.200 60.642 0.557 RESID 100 (F): CB 39.400 39.400 39.194 0.206 RESID 101 (G): CA 47.600 47.600 46.045 1.555 RESID 102 (A): CA 52.000 52.000 53.152 -1.152 RESID 102 (A): CB 18.600 18.600 18.001 0.599 RESID 103 (R): CA 55.600 55.600 56.868 -1.268 RESID 103 (R): CB 31.000 31.000 30.245 0.755 RESID 104 (Q): CA 53.300 53.300 54.274 -0.974 RESID 104 (Q): CB 29.200 29.200 29.896 -0.696 RESID 105 (M): CA 60.600 60.600 57.128 3.472 RESID 105 (M): CB 36.100 36.100 31.606 4.494 RESID 106 (G): CA 46.500 46.500 46.120 0.380 RESID 107 (W): CA 59.800 59.800 58.599 1.201 RESID 107 (W): CB 30.200 30.200 28.093 2.107 RESID 108 (A): CA 55.700 55.700 53.819 1.881 RESID 108 (A): CB 19.300 19.300 18.157 1.143 RESID 109 (L): CA 58.700 58.700 57.574 1.126 RESID 109 (L): CB 41.900 41.900 41.447 0.453 RESID 110 (A): CA 56.000 56.000 55.100 0.900 RESID 110 (A): CB 18.700 18.700 17.064 1.636 RESID 111 (D): CA 58.400 58.400 56.369 2.031 RESID 111 (D): CB 38.400 38.400 39.743 -1.343 RESID 112 (L): CA 58.600 58.600 57.514 1.086 RESID 112 (L): CB 41.700 41.700 41.151 0.549 RESID 113 (L): CA 58.900 58.900 57.986 0.914 RESID 113 (L): CB 42.100 42.100 41.957 0.143 RESID 114 (L): CA 58.800 58.800 58.047 0.753 RESID 114 (L): CB 42.100 42.100 40.311 1.789 RESID 115 (V): CA 68.000 68.000 66.462 1.538 RESID 115 (V): CB 32.200 32.200 30.899 1.300 RESID 116 (S): CA 63.900 63.900 60.988 2.912 RESID 116 (S): CB 63.000 63.000 62.446 0.554 RESID 117 (G): CA 48.000 48.000 47.023 0.977 RESID 118 (V): CA 67.200 67.200 65.319 1.881 RESID 118 (V): CB 31.700 31.700 32.206 -0.506 RESID 119 (A): CA 56.600 56.600 55.487 1.113 RESID 119 (A): CB 18.500 18.500 18.619 -0.119 RESID 120 (T): CA 69.400 69.400 66.621 2.779 RESID 120 (T): CB 67.600 67.600 68.522 -0.922 RESID 121 (A): CA 56.200 56.200 55.295 0.905 RESID 121 (A): CB 18.200 18.200 18.323 -0.123 RESID 122 (T): CA 68.200 68.200 65.209 2.991 RESID 122 (T): CB 68.400 68.400 67.781 0.619 RESID 123 (T): CA 68.700 68.700 65.533 3.167 RESID 123 (T): CB 68.800 68.800 68.491 0.309 RESID 124 (L): CA 59.000 59.000 56.984 2.016 RESID 124 (L): CB 42.100 42.100 41.653 0.447 RESID 125 (A): CA 55.500 55.500 54.340 1.161 RESID 125 (A): CB 18.800 18.800 18.624 0.176 RESID 126 (W): CA 60.600 60.600 58.307 2.293 RESID 126 (W): CB 29.200 29.200 29.031 0.169 RESID 127 (H): CA 61.900 61.900 58.336 3.564 RESID 127 (H): CB 30.700 30.700 29.454 1.246 RESID 128 (R): CA 58.500 58.500 58.924 -0.424 RESID 128 (R): CB 30.800 30.800 30.245 0.555 RESID 129 (V): CA 63.900 63.900 64.302 -0.402 RESID 129 (V): CB 34.200 34.200 32.592 1.608 RESID 130 (S): CA 55.500 55.500 55.618 -0.118 RESID 130 (S): CB 63.400 63.400 64.503 -1.103 RESID 131 (P): CA 63.800 63.800 64.457 -0.657 RESID 131 (P): CB 32.300 32.300 30.567 1.733 RESID 132 (P): CA 67.400 67.400 65.369 2.031 RESID 132 (P): CB 32.400 32.400 31.019 1.381 RESID 133 (A): CA 55.400 55.400 54.907 0.493 RESID 133 (A): CB 19.200 19.200 18.041 1.159 RESID 134 (A): CA 55.800 55.800 54.009 1.791 RESID 134 (A): CB 18.600 18.600 17.932 0.668 RESID 135 (R): CA 58.600 58.600 57.952 0.648 RESID 135 (R): CB 30.500 30.500 30.239 0.261 RESID 136 (L): CA 57.600 57.600 56.856 0.744 RESID 136 (L): CB 41.200 41.200 42.361 -1.161 RESID 137 (L): CA 55.000 55.000 55.920 -0.920 RESID 137 (L): CB 42.200 42.200 42.746 -0.546 RESID 138 (Y): CA 60.500 60.500 62.371 -1.871 RESID 138 (Y): CB 42.700 42.700 35.218 7.482 RESID 139 (P): CA 65.900 65.900 64.313 1.587 RESID 139 (P): CB 31.000 31.000 30.102 0.898 RESID 140 (Y): CA 58.800 58.800 56.958 1.842 RESID 140 (Y): CB 38.200 38.200 37.408 0.792 RESID 141 (L): CA 58.500 58.500 57.240 1.260 RESID 141 (L): CB 41.600 41.600 40.884 0.716 RESID 142 (A): CA 55.600 55.600 54.845 0.755 RESID 142 (A): CB 18.400 18.400 18.095 0.305 RESID 143 (W): CA 60.300 60.300 59.532 0.768 RESID 143 (W): CB 30.300 30.300 29.663 0.636 RESID 144 (L): CA 58.100 58.100 57.233 0.867 RESID 144 (L): CB 41.500 41.500 40.969 0.531 RESID 145 (A): CA 56.200 56.200 54.512 1.688 RESID 145 (A): CB 17.700 17.700 18.017 -0.317 RESID 146 (F): CA 61.100 61.100 61.604 -0.504 RESID 146 (F): CB 39.400 39.400 39.268 0.132 RESID 147 (A): CA 55.100 55.100 55.153 -0.053 RESID 147 (A): CB 17.800 17.800 17.645 0.155 RESID 148 (T): CA 68.400 68.400 67.012 1.388 RESID 148 (T): CB 68.100 68.100 68.526 -0.426 RESID 149 (V): CA 68.000 68.000 65.939 2.061 RESID 149 (V): CB 31.700 31.700 31.296 0.404 RESID 150 (L): CA 59.400 59.400 59.011 0.389 RESID 150 (L): CB 42.100 42.100 41.705 0.395 RESID 151 (N): CA 56.500 56.500 56.230 0.270 RESID 151 (N): CB 40.700 40.700 38.150 2.550 RESID 152 (Y): CA 63.500 63.500 61.935 1.565 RESID 152 (Y): CB 37.900 37.900 38.655 -0.755 RESID 153 (Y): CA 64.000 64.000 61.819 2.181 RESID 153 (Y): CB 39.000 39.000 38.672 0.328 RESID 154 (V): CA 67.300 67.300 66.426 0.874 RESID 154 (V): CB 32.700 32.700 31.524 1.176 RESID 155 (W): CA 61.300 61.300 59.700 1.600 RESID 155 (W): CB 28.300 28.300 29.761 -1.461 RESID 156 (R): CA 59.400 59.400 58.561 0.839 RESID 156 (R): CB 30.500 30.500 29.332 1.168 RESID 157 (D): CA 56.400 56.400 56.308 0.092 RESID 157 (D): CB 41.500 41.500 39.703 1.798 RESID 158 (N): CA 53.900 53.900 53.130 0.770 RESID 158 (N): CB 41.700 41.700 39.311 2.389 RESID 159 (S): CA 60.000 60.000 59.283 0.716 RESID 159 (S): CB 64.300 64.300 63.268 1.032 RESID 160 (G): CA 45.700 45.700 44.820 0.880 RESID 161 (R): CA 56.600 56.600 56.014 0.586 RESID 161 (R): CB 31.100 31.100 31.060 0.040 RESID 162 (R): CA 56.600 56.600 56.218 0.382 RESID 162 (R): CB 31.000 31.000 30.459 0.541 RESID 163 (G): CA 45.800 45.800 44.979 0.821 RESID 164 (G): CA 45.700 45.700 44.320 1.380 RESID 165 (S): CA 58.800 58.800 57.567 1.233 RESID 165 (S): CB 64.400 64.400 63.652 0.748 RESID 166 (R): CA 56.600 56.600 57.796 -1.196 RESID 166 (R): CB 31.100 31.100 29.826 1.274 RESID 167 (L): CA 55.700 55.700 54.546 1.154 RESID 167 (L): CB 42.800 42.800 42.552 0.248 RESID 168 (A): CA 52.600 52.600 52.462 0.137 RESID 168 (A): CB 19.700 19.700 18.320 1.380 N HA C CA CB H RESID 3 (E): ----- ----- ----- -0.499 -1.385 ----- RESID 4 (S): ----- ----- ----- 6.213 -2.080 ----- RESID 5 (W): ----- ----- ----- 1.908 0.255 ----- RESID 6 (V): ----- ----- ----- 2.093 -1.228 ----- RESID 7 (P): ----- ----- ----- 0.651 0.627 ----- RESID 8 (A): ----- ----- ----- 0.465 0.022 ----- RESID 9 (V): ----- ----- ----- 0.659 0.782 ----- RESID 10 (G): ----- ----- ----- 0.942 ----- ----- RESID 11 (L): ----- ----- ----- 0.977 -1.441 ----- RESID 12 (T): ----- ----- ----- 4.000 -1.113 ----- RESID 13 (L): ----- ----- ----- -0.157 2.436 ----- RESID 14 (V): ----- ----- ----- 0.156 1.887 ----- RESID 15 (P): ----- ----- ----- 2.059 1.879 ----- RESID 16 (S): ----- ----- ----- 2.285 0.839 ----- RESID 17 (L): ----- ----- ----- 1.015 -0.282 ----- RESID 18 (G): ----- ----- ----- -1.763 ----- ----- RESID 19 (G): ----- ----- ----- 0.834 ----- ----- RESID 20 (F): ----- ----- ----- 0.465 -0.298 ----- RESID 21 (M): ----- ----- ----- 1.440 0.580 ----- RESID 22 (G): ----- ----- ----- 2.310 ----- ----- RESID 23 (A): ----- ----- ----- 0.636 0.356 ----- RESID 24 (Y): ----- ----- ----- 2.167 0.990 ----- RESID 25 (F): ----- ----- ----- -1.110 1.104 ----- RESID 26 (V): ----- ----- ----- -1.765 0.717 ----- RESID 27 (R): ----- ----- ----- -2.064 1.218 ----- RESID 28 (G): ----- ----- ----- 1.395 ----- ----- RESID 29 (E): ----- ----- ----- 1.507 1.707 ----- RESID 30 (G): ----- ----- ----- 2.014 ----- ----- RESID 31 (L): ----- ----- ----- 0.548 0.496 ----- RESID 32 (R): ----- ----- ----- 1.470 -0.107 ----- RESID 33 (W): ----- ----- ----- 1.558 -1.566 ----- RESID 34 (Y): ----- ----- ----- -0.488 2.173 ----- RESID 35 (A): ----- ----- ----- 1.229 -0.002 ----- RESID 36 (G): ----- ----- ----- 0.260 ----- ----- RESID 37 (L): ----- ----- ----- 1.872 -1.002 ----- RESID 38 (Q): ----- ----- ----- 1.579 -0.072 ----- RESID 39 (K): ----- ----- ----- 0.655 -0.540 ----- RESID 40 (P): ----- ----- ----- -0.262 -0.412 ----- RESID 41 (S): ----- ----- ----- 2.104 0.550 ----- RESID 42 (W): ----- ----- ----- -1.534 -0.574 ----- RESID 43 (H): ----- ----- ----- 2.970 0.104 ----- RESID 44 (P): ----- ----- ----- 0.743 -0.225 ----- RESID 45 (P): ----- ----- ----- 0.311 0.031 ----- RESID 46 (R): ----- ----- ----- 1.519 1.209 ----- RESID 47 (W): ----- ----- ----- -0.626 0.159 ----- RESID 48 (T): ----- ----- ----- -0.021 0.914 ----- RESID 49 (L): ----- ----- ----- 3.011 0.466 ----- RESID 50 (A): ----- ----- ----- 0.775 0.155 ----- RESID 51 (P): ----- ----- ----- -5.286 0.750 ----- RESID 52 (I): ----- ----- ----- 2.631 1.849 ----- RESID 53 (W): ----- ----- ----- 3.782 1.348 ----- RESID 54 (G): ----- ----- ----- 0.883 ----- ----- RESID 55 (T): ----- ----- ----- 1.427 -0.787 ----- RESID 56 (L): ----- ----- ----- 0.993 0.645 ----- RESID 57 (Y): ----- ----- ----- 0.434 0.850 ----- RESID 58 (S): ----- ----- ----- 1.300 0.780 ----- RESID 59 (A): ----- ----- ----- 1.212 0.389 ----- RESID 60 (M): ----- ----- ----- -0.159 -0.526 ----- RESID 61 (G): ----- ----- ----- 0.905 ----- ----- RESID 62 (Y): ----- ----- ----- 2.715 0.557 ----- RESID 63 (G): ----- ----- ----- 1.823 ----- ----- RESID 64 (S): ----- ----- ----- 1.190 -0.769 ----- RESID 65 (Y): ----- ----- ----- 0.753 -0.644 ----- RESID 66 (I): ----- ----- ----- 0.939 -0.411 ----- RESID 67 (V): ----- ----- ----- 1.317 0.438 ----- RESID 68 (W): ----- ----- ----- 5.243 2.004 ----- RESID 69 (K): ----- ----- ----- 1.440 0.697 ----- RESID 70 (E): ----- ----- ----- 0.171 -0.273 ----- RESID 71 (L): ----- ----- ----- 1.184 -0.116 ----- RESID 72 (G): ----- ----- ----- 0.807 ----- ----- RESID 73 (G): ----- ----- ----- -2.009 ----- ----- RESID 74 (F): ----- ----- ----- -1.161 -1.878 ----- RESID 75 (T): ----- ----- ----- 0.656 2.100 ----- RESID 76 (E): ----- ----- ----- 1.149 0.156 ----- RESID 77 (D): ----- ----- ----- 0.862 1.074 ----- RESID 78 (A): ----- ----- ----- -1.247 0.878 ----- RESID 79 (M): ----- ----- ----- 1.351 0.877 ----- RESID 80 (V): ----- ----- ----- 0.153 0.355 ----- RESID 81 (P): ----- ----- ----- 1.248 0.422 ----- RESID 82 (L): ----- ----- ----- -1.680 -0.218 ----- RESID 83 (G): ----- ----- ----- 0.866 ----- ----- RESID 84 (L): ----- ----- ----- 1.842 0.241 ----- RESID 85 (Y): ----- ----- ----- 0.250 1.078 ----- RESID 86 (T): ----- ----- ----- 1.714 -0.971 ----- RESID 87 (G): ----- ----- ----- 0.880 ----- ----- RESID 88 (Q): ----- ----- ----- 0.068 0.694 ----- RESID 89 (L): ----- ----- ----- -0.385 0.733 ----- RESID 90 (A): ----- ----- ----- 0.566 -0.123 ----- RESID 91 (L): ----- ----- ----- 0.343 0.440 ----- RESID 92 (N): ----- ----- ----- 2.608 0.034 ----- RESID 93 (W): ----- ----- ----- -0.819 0.132 ----- RESID 94 (A): ----- ----- ----- 0.968 1.837 ----- RESID 95 (W): ----- ----- ----- 9.099 0.523 ----- RESID 97 (P): ----- ----- ----- 2.879 0.827 ----- RESID 98 (I): ----- ----- ----- 5.386 2.819 ----- RESID 99 (F): ----- ----- ----- 0.163 0.889 ----- RESID 100 (F): ----- ----- ----- 0.557 0.206 ----- RESID 101 (G): ----- ----- ----- 1.555 ----- ----- RESID 102 (A): ----- ----- ----- -1.152 0.599 ----- RESID 103 (R): ----- ----- ----- -1.268 0.755 ----- RESID 104 (Q): ----- ----- ----- -0.974 -0.696 ----- RESID 105 (M): ----- ----- ----- 3.472 4.494 ----- RESID 106 (G): ----- ----- ----- 0.380 ----- ----- RESID 107 (W): ----- ----- ----- 1.201 2.107 ----- RESID 108 (A): ----- ----- ----- 1.881 1.143 ----- RESID 109 (L): ----- ----- ----- 1.126 0.453 ----- RESID 110 (A): ----- ----- ----- 0.900 1.636 ----- RESID 111 (D): ----- ----- ----- 2.031 -1.343 ----- RESID 112 (L): ----- ----- ----- 1.086 0.549 ----- RESID 113 (L): ----- ----- ----- 0.914 0.143 ----- RESID 114 (L): ----- ----- ----- 0.753 1.789 ----- RESID 115 (V): ----- ----- ----- 1.538 1.300 ----- RESID 116 (S): ----- ----- ----- 2.912 0.554 ----- RESID 117 (G): ----- ----- ----- 0.977 ----- ----- RESID 118 (V): ----- ----- ----- 1.881 -0.506 ----- RESID 119 (A): ----- ----- ----- 1.113 -0.119 ----- RESID 120 (T): ----- ----- ----- 2.779 -0.922 ----- RESID 121 (A): ----- ----- ----- 0.905 -0.123 ----- RESID 122 (T): ----- ----- ----- 2.991 0.619 ----- RESID 123 (T): ----- ----- ----- 3.167 0.309 ----- RESID 124 (L): ----- ----- ----- 2.016 0.447 ----- RESID 125 (A): ----- ----- ----- 1.161 0.176 ----- RESID 126 (W): ----- ----- ----- 2.293 0.169 ----- RESID 127 (H): ----- ----- ----- 3.564 1.246 ----- RESID 128 (R): ----- ----- ----- -0.424 0.555 ----- RESID 129 (V): ----- ----- ----- -0.402 1.608 ----- RESID 130 (S): ----- ----- ----- -0.118 -1.103 ----- RESID 131 (P): ----- ----- ----- -0.657 1.733 ----- RESID 132 (P): ----- ----- ----- 2.031 1.381 ----- RESID 133 (A): ----- ----- ----- 0.493 1.159 ----- RESID 134 (A): ----- ----- ----- 1.791 0.668 ----- RESID 135 (R): ----- ----- ----- 0.648 0.261 ----- RESID 136 (L): ----- ----- ----- 0.744 -1.161 ----- RESID 137 (L): ----- ----- ----- -0.920 -0.546 ----- RESID 138 (Y): ----- ----- ----- -1.871 7.482 ----- RESID 139 (P): ----- ----- ----- 1.587 0.898 ----- RESID 140 (Y): ----- ----- ----- 1.842 0.792 ----- RESID 141 (L): ----- ----- ----- 1.260 0.716 ----- RESID 142 (A): ----- ----- ----- 0.755 0.305 ----- RESID 143 (W): ----- ----- ----- 0.768 0.636 ----- RESID 144 (L): ----- ----- ----- 0.867 0.531 ----- RESID 145 (A): ----- ----- ----- 1.688 -0.317 ----- RESID 146 (F): ----- ----- ----- -0.504 0.132 ----- RESID 147 (A): ----- ----- ----- -0.053 0.155 ----- RESID 148 (T): ----- ----- ----- 1.388 -0.426 ----- RESID 149 (V): ----- ----- ----- 2.061 0.404 ----- RESID 150 (L): ----- ----- ----- 0.389 0.395 ----- RESID 151 (N): ----- ----- ----- 0.270 2.550 ----- RESID 152 (Y): ----- ----- ----- 1.565 -0.755 ----- RESID 153 (Y): ----- ----- ----- 2.181 0.328 ----- RESID 154 (V): ----- ----- ----- 0.874 1.176 ----- RESID 155 (W): ----- ----- ----- 1.600 -1.461 ----- RESID 156 (R): ----- ----- ----- 0.839 1.168 ----- RESID 157 (D): ----- ----- ----- 0.092 1.798 ----- RESID 158 (N): ----- ----- ----- 0.770 2.389 ----- RESID 159 (S): ----- ----- ----- 0.716 1.032 ----- RESID 160 (G): ----- ----- ----- 0.880 ----- ----- RESID 161 (R): ----- ----- ----- 0.586 0.040 ----- RESID 162 (R): ----- ----- ----- 0.382 0.541 ----- RESID 163 (G): ----- ----- ----- 0.821 ----- ----- RESID 164 (G): ----- ----- ----- 1.380 ----- ----- RESID 165 (S): ----- ----- ----- 1.233 0.748 ----- RESID 166 (R): ----- ----- ----- -1.196 1.274 ----- RESID 167 (L): ----- ----- ----- 1.154 0.248 ----- RESID 168 (A): ----- ----- ----- 0.137 1.380 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.926 ppm Count: 166 Average Difference: -0.952 +/- 1.680 ppm DATA CS_STAT_INFO CB RMS: 1.255 ppm Count: 146 Average Difference: -0.509 +/- 1.151 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm