*HEADER HORMONE 21-OCT-08 SMS20051 *TITLE BIOLOGICAL AND STRUCTURAL STUDY OF OBESTATIN AND ITS ANALOGUES *TITLE 2 STRUCTURAL IMPORTANCE OF OBESTATIN AND ITS BIOLOGY *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: OBESTATIN; *COMPND 3 CHAIN: A; *COMPND 4 SYNONYM: APPETITE-REGULATING HORMONE, GROWTH HORMONE SECRETAGOGUE, *COMPND 5 GROWTH HORMONE-RELEASING PEPTIDE, MOTILIN-RELATED PEPTIDE, PROTEIN *COMPND 6 M46; *COMPND 7 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: HOMO SAPIENS; *SOURCE 4 ORGANISM_COMMON: HUMAN; *SOURCE 5 ORGANISM_TAXID: 9606; *SOURCE 6 OTHER_DETAILS: THE PEPTIDES WERE CUSTOM MADE BY EZBIOLAB. *KEYWDS OBESTATIN, MOLECULAR MODELLING, HELIX, OBESITY, HORMONE *EXPDTA SOLUTION NMR *NUMMDL 15 *AUTHOR A.P.SUBASINGHAGE, C.M.HEWAGE, P.R.FLATT, B.D.GREEN # Number of dimensions 2 1 4.289 8.504 1 U 1.04e+006 0 e 0 1 3 2 3.245 8.503 1 U 2.64e+005 0 e 0 2 3 3 2.679 8.505 1 U 4.39e+003 0 e 0 5 3 4 2.794 8.507 1 U 3.56e+004 0 e 0 4 3 5 4.649 8.301 1 U 2.6e+005 0 e 0 77 76 6 4.649 8.198 1 U 1.28e+005 0 e 0 77 80 7 4.509 7.712 1 U 6.8e+005 0 e 0 16 15 8 4.324 7.777 1 U 1.22e+005 0 e 0 92 94 9 3.867 8.115 1 U 5.36e+006 0 e 0 28 27 10 4.185 8.350 1 U 1.41e+006 0 e 0 73 72 11 4.186 8.296 1 U 1.64e+005 0 e 0 73 76 12 4.524 8.177 1 U 1.25e+006 0 e 0 20 19 13 4.540 7.787 1 U 4.46e+005 0 e 0 20 22 14 4.223 7.861 1 U 3.59e+005 0 e 0 37 36 15 3.941 7.790 1 U 6.31e+005 0 e 0 30 29 16 3.851 7.788 1 U 7.62e+005 0 e 0 23 22 17 3.951 7.925 1 U 6.79e+005 0 e 0 53 52 18 4.074 8.134 1 U 5.12e+006 0 e 0 51 50 19 4.316 8.031 1 U 3.68e+005 0 e 0 85 91 20 4.365 8.095 1 U 1.03e+006 0 e 0 47 46 21 4.502 8.152 1 U 1.6e+005 0 e 0 7 6 22 4.331 8.198 1 U 5.32e+005 0 e 0 81 80 23 4.322 8.263 1 U 1.09e+006 0 e 0 85 84 24 4.162 8.201 1 U 3.91e+006 0 e 0 69 68 25 4.409 8.141 1 U 5.04e+005 0 e 0 64 63 26 4.298 8.358 1 U 1.32e+005 0 e 0 42 41 27 4.213 8.342 1 U 1.21e+006 0 e 0 58 57 28 4.409 8.200 1 U 5.67e+005 0 e 0 64 68 29 4.295 8.095 1 U 3.77e+005 0 e 0 42 46 30 4.065 8.097 1 U 4.08e+004 0 e 0 48 46 31 4.007 8.096 1 U 8.22e+005 0 e 0 49 46 32 3.846 8.194 1 U 6.03e+005 0 e 0 83 80 33 3.940 8.198 1 U 1.49e+006 0 e 0 82 80 34 3.940 8.261 1 U 3.14e+005 0 e 0 82 84 35 3.952 8.339 1 U 5.85e+006 0 e 0 53 57 36 3.846 8.260 1 U 3.88e+004 0 e 0 83 84 37 3.849 8.356 1 U 1.8e+005 0 e 0 23 41 38 4.070 8.338 1 U 1.63e+005 0 e 0 51 57 39 4.366 8.344 1 U 5.97e+005 0 e 0 47 57 40 4.222 8.135 1 U 9.14e+005 0 e 0 37 50 41 4.074 8.203 1 U 3.74e+004 0 e 0 51 68 42 4.296 7.932 1 U 1.67e+005 0 e 0 42 52 43 4.074 7.927 1 U 1.41e+006 0 e 0 51 52 44 3.946 7.863 1 U 6.84e+005 0 e 0 30 36 45 3.849 7.861 1 U 1.21e+005 0 e 0 23 36 46 3.168 7.715 1 U 2.23e+006 0 e 0 17 15 47 3.158 8.178 1 U 7.73e+005 0 e 0 17 19 48 3.139 8.142 1 U 2.69e+005 0 e 0 66 63 49 3.220 8.143 1 U 1.04e+006 0 e 0 65 63 50 3.220 8.199 1 U 4.15e+005 0 e 0 65 68 51 3.254 8.295 1 U 1.18e+006 0 e 0 79 76 52 3.370 8.295 1 U 3.79e+005 0 e 0 78 76 53 3.371 8.193 1 U 1.93e+005 0 e 0 78 80 54 3.254 8.198 1 U 4.22e+004 0 e 0 79 80 55 2.845 8.178 1 U 2.85e+006 0 e 0 21 19 56 2.844 7.794 1 U 1.29e+006 0 e 0 21 22 57 2.312 7.713 1 U 2.96e+004 0 e 0 14 15 58 1.320 7.717 1 U 5.93e+004 0 e 0 8 15 59 2.157 7.790 1 U 6.14e+006 0 e 0 24 22 60 1.916 7.791 1 U 5.95e+005 0 e 0 31 29 61 1.715 7.775 1 U 1.42e+006 0 e 0 96 94 62 1.542 7.790 1 U 4.71e+006 0 e 0 32 29 63 1.467 7.774 1 U 2.31e+005 0 e 0 93 94 64 1.187 7.790 1 U 4.09e+005 0 e 0 33 29 65 1.042 7.789 1 U 9.41e+005 0 e 0 25 22 66 0.918 7.792 1 U 8.17e+005 0 e 0 34 29 67 2.157 3.845 1 U 9.25e+005 0 e 0 24 23 68 1.973 3.847 1 U 9.2e+005 0 e 0 38 23 69 1.805 3.842 1 U 1.67e+005 0 e 0 44 23 70 1.044 3.846 1 U 8.69e+005 0 e 0 25 23 71 0.989 3.847 1 U 2.17e+005 0 e 0 26 23 72 0.989 3.946 1 U 7.9e+005 0 e 0 35 30 73 1.538 3.941 1 U 1.79e+005 0 e 0 32 30 74 1.187 3.936 1 U 3.54e+005 0 e 0 33 30 75 0.905 3.842 1 U 1.48e+004 0 e 0 45 23 76 0.921 7.861 1 U 3.22e+005 0 e 0 34 36 77 1.186 7.855 1 U 9.58e+003 0 e 0 33 36 78 1.916 7.861 1 U 1.77e+005 0 e 0 31 36 79 1.970 7.861 1 U 1.83e+006 0 e 0 38 36 80 1.577 7.858 1 U 2.44e+005 0 e 0 39 36 81 1.977 8.364 1 U 2.83e+005 0 e 0 38 41 82 1.808 8.364 1 U 7.24e+006 0 e 0 44 41 83 1.610 8.365 1 U 3.57e+005 0 e 0 43 41 84 0.894 8.364 1 U 3.57e+005 0 e 0 45 41 85 0.896 8.096 1 U 3.42e+005 0 e 0 45 46 86 1.609 8.095 1 U 7.62e+004 0 e 0 43 46 87 1.808 8.095 1 U 1.66e+006 0 e 0 44 46 88 2.158 8.118 1 U 1.29e+006 0 e 0 24 27 89 0.989 8.121 1 U 2.76e+005 0 e 0 26 27 90 1.051 8.121 1 U 1.16e+005 0 e 0 25 27 91 1.320 8.147 1 U 7.81e+005 0 e 0 8 6 92 1.461 8.030 1 U 2.87e+006 0 e 0 93 91 93 2.242 7.927 1 U 9.32e+005 0 e 0 54 52 94 1.088 7.926 1 U 4.59e+006 0 e 0 55 52 95 0.989 7.928 1 U 4.99e+005 0 e 0 56 52 96 0.988 8.338 1 U 1.38e+006 0 e 0 56 57 97 1.085 8.336 1 U 2.11e+005 0 e 0 55 57 98 2.239 8.340 1 U 7.24e+005 0 e 0 54 57 99 2.112 8.348 1 U 1.36e+006 0 e 0 74 72 100 2.209 8.202 1 U 5.57e+005 0 e 0 70 68 101 2.108 8.293 1 U 1.31e+006 0 e 0 74 76 102 2.393 8.338 1 U 2.68e+005 0 e 0 62 57 103 2.462 8.263 1 U 1.33e+005 0 e 0 90 84 104 2.499 8.352 1 U 1.89e+005 0 e 0 75 72 105 2.119 8.142 1 U 1.11e+005 0 e 0 61 63 106 2.195 8.261 1 U 1.04e+005 0 e 0 86 84 107 2.194 8.026 1 U 7.14e+003 0 e 0 86 91 108 2.098 8.030 1 U 8.46e+004 0 e 0 87 91 109 2.103 8.261 1 U 5.27e+003 0 e 0 87 84 110 2.480 8.202 1 U 2.79e+005 0 e 0 71 68 111 7.931 8.336 1 U 6.22e+005 0 e 0 52 57 112 7.863 8.364 1 U 1.1e+005 0 e 0 36 41 113 8.028 8.255 1 U 2.14e+006 0 e 0 91 84 114 8.143 8.336 1 U 6.35e+005 0 e 0 63 57 115 8.202 8.352 1 U 2.53e+005 0 e 0 68 72 116 7.790 8.178 1 U 1.43e+006 0 e 0 22 19 117 7.791 8.113 1 U 4.23e+006 0 e 0 29 27 118 7.929 8.133 1 U 3.21e+006 0 e 0 52 50 119 7.716 8.175 1 U 9.11e+005 0 e 0 15 19 120 7.781 8.023 1 U 1.14e+006 0 e 0 94 91 121 8.195 8.292 1 U 1.9e+006 0 e 0 76 80 122 3.253 4.666 1 U 1.1e+004 0 e 0 79 77 123 3.176 4.523 1 U 1.4e+005 0 e 0 17 20 124 3.224 4.411 1 U 2.72e+005 0 e 0 65 64 125 3.137 4.416 1 U 2.94e+005 0 e 0 66 64 126 3.249 4.281 1 U 5.99e+005 0 e 0 2 1 127 3.139 4.071 1 U 2.86e+005 0 e 0 66 51 128 3.223 4.071 1 U 6.08e+005 0 e 0 65 51 129 2.844 4.521 1 U 4.38e+004 0 e 0 21 20 130 2.310 4.431 1 U 4.99e+005 0 e 0 14 9 131 1.320 4.522 1 U 5.4e+005 0 e 0 8 20 132 2.118 4.363 1 U 8.65e+004 0 e 0 61 47 133 2.103 4.323 1 U 2.17e+005 0 e 0 87 85 134 2.199 4.324 1 U 5.43e+005 0 e 0 86 85 135 1.721 4.329 1 U 1.38e+005 0 e 0 96 81 136 1.463 4.317 1 U 3.64e+006 0 e 0 93 92 137 1.804 3.884 1 U 3.92e+005 0 e 0 44 28 138 1.800 4.300 1 U 2.85e+004 0 e 0 44 42 139 1.582 4.226 1 U 5.34e+004 0 e 0 39 37 140 3.848 4.334 1 U 1.02e+006 0 e 0 83 81 141 3.849 4.156 1 U 3.02e+005 0 e 0 83 69 142 4.068 4.368 1 U 2.17e+006 0 e 0 48 47 143 2.233 4.297 1 U 2.8e+005 0 e 0 54 42 144 2.211 4.156 1 U 8.44e+005 0 e 0 70 69 145 2.396 4.209 1 U 1.28e+005 0 e 0 62 58 146 2.479 4.159 1 U 6.56e+005 0 e 0 71 69 147 2.109 4.205 1 U 1.79e+006 0 e 0 74 58 148 1.974 4.230 1 U 2.07e+006 0 e 0 38 37 149 1.484 7.858 1 U 7.25e+004 0 e 0 40 36 150 1.480 4.224 1 U 4.57e+004 0 e 0 40 37 151 2.157 3.882 1 U 4.51e+005 0 e 0 24 28 152 0.990 4.212 1 U 3.36e+004 0 e 0 56 58 153 0.919 4.222 1 U 1.16e+004 0 e 0 34 37 154 0.882 4.298 1 U 5.2e+005 0 e 0 45 42 155 1.316 2.845 1 U 5.42e+004 0 e 0 8 21 156 0.894 1.796 1 U 7.66e+006 0 e 0 45 44 157 0.920 1.911 1 U 1.49e+006 0 e 0 34 31 158 0.896 1.605 1 U 7.16e+006 0 e 0 45 43 159 1.188 1.529 1 U 1.53e+006 0 e 0 33 32 160 1.194 1.897 1 U 1.57e+006 0 e 0 33 31 161 1.087 2.238 1 U 4.39e+005 0 e 0 55 54 162 0.990 2.163 1 U 7.67e+005 0 e 0 26 24 163 1.046 2.163 1 U 3.45e+005 0 e 0 25 24 164 1.612 1.802 1 U 4.51e+006 0 e 0 43 44 165 1.581 1.951 1 U 1.17e+006 0 e 0 39 38 166 2.112 2.388 1 U 2.57e+007 0 e 0 61 62 167 2.205 2.457 1 U 6.31e+007 0 e 0 86 90 168 2.112 2.501 1 U 2.41e+006 0 e 0 74 75 169 2.678 2.795 1 U 9.03e+006 0 e 0 5 4 170 3.140 3.340 1 U 1.83e+004 0 e 0 66 78 171 3.254 3.361 1 U 8.76e+006 0 e 0 79 78 172 1.920 3.939 1 U 1.84e+005 0 e 0 31 30 173 1.593 3.842 1 U 5.07e+004 0 e 0 39 23 174 1.087 4.071 1 U 1.73e+004 0 e 0 55 51 175 1.088 4.295 1 U 3.47e+004 0 e 0 55 42 176 0.920 3.945 1 U 6.01e+004 0 e 0 34 30 177 0.990 4.069 1 U 3.73e+004 0 e 0 56 51 178 1.085 3.951 1 U 1.61e+005 0 e 0 55 53 179 1.605 4.298 1 U 7.94e+004 0 e 0 43 42 180 2.241 3.945 1 U 8.26e+005 0 e 0 54 53 181 4.422 7.156 1 U 3.46e+006 0 e 0 64 67 182 3.217 7.155 1 U 4.78e+006 0 e 0 65 67 183 3.134 7.156 1 U 1.07e+006 0 e 0 66 67 184 3.158 7.252 1 U 5.65e+005 0 e 0 17 18 185 4.516 7.255 1 U 5.71e+004 0 e 0 16 18 186 6.701 7.185 1 U 5.62e+006 0 e 0 59 60 187 6.874 7.624 1 U 2.25e+006 0 e 0 88 89 188 6.874 8.034 1 U 3.33e+005 0 e 0 88 91 189 2.394 7.186 1 U 1.83e+005 0 e 0 62 60 190 4.433 7.793 1 U 1.79e+004 0 e 0 9 22 191 4.512 8.118 1 U 2.19e+005 0 e 0 16 27 192 4.410 8.289 1 U 2.69e+005 0 e 0 64 76 193 1.042 2.842 1 U 4.27e+004 0 e 0 25 21 194 1.320 3.790 1 U 6.09e+005 0 e 0 8 10 195 1.320 3.596 1 U 1.33e+006 0 e 0 8 11 196 2.056 3.788 1 U 1.75e+006 0 e 0 12 10 197 1.980 3.788 1 U 1.28e+004 0 e 0 13 10 198 2.056 3.597 1 U 1.12e+006 0 e 0 12 11 199 1.979 3.597 1 U 2.95e+005 0 e 0 13 11 200 3.600 3.790 1 U 4.25e+006 0 e 0 11 10 201 2.061 4.431 1 U 9.54e+004 0 e 0 12 9 202 1.972 2.303 1 U 2.43e+006 0 e 0 13 14 203 1.972 7.714 1 U 7.93e+004 0 e 0 13 15 204 2.054 7.713 1 U 4.69e+004 0 e 0 12 15 205 3.604 7.716 1 U 4.09e+004 0 e 0 11 15 206 4.435 7.717 1 U 1.35e+005 0 e 0 9 15 207 8.263 8.198 1 U 1.01e+006 0 e 0 84 80 # Number of dimensions 2 1 4.289 8.504 1 U 1.04e+006 0 e 0 1 3 2 3.245 8.503 1 U 2.64e+005 0 e 0 2 3 3 2.679 8.505 1 U 4.39e+003 0 e 0 5 3 4 2.794 8.507 1 U 3.56e+004 0 e 0 4 3 5 4.649 8.301 1 U 2.6e+005 0 e 0 77 76 6 4.649 8.198 1 U 1.28e+005 0 e 0 77 80 7 4.509 7.712 1 U 6.8e+005 0 e 0 16 15 8 4.324 7.777 1 U 1.22e+005 0 e 0 92 94 9 3.867 8.115 1 U 5.36e+006 0 e 0 28 27 10 4.185 8.350 1 U 1.41e+006 0 e 0 73 72 11 4.186 8.296 1 U 1.64e+005 0 e 0 73 76 12 4.524 8.177 1 U 1.25e+006 0 e 0 20 19 13 4.540 7.787 1 U 4.46e+005 0 e 0 20 22 14 4.223 7.861 1 U 3.59e+005 0 e 0 37 36 15 3.941 7.790 1 U 6.31e+005 0 e 0 30 29 16 3.851 7.788 1 U 7.62e+005 0 e 0 23 22 17 3.951 7.925 1 U 6.79e+005 0 e 0 53 52 18 4.074 8.134 1 U 5.12e+006 0 e 0 51 50 19 4.316 8.031 1 U 3.68e+005 0 e 0 85 91 20 4.365 8.095 1 U 1.03e+006 0 e 0 47 46 21 4.502 8.152 1 U 1.6e+005 0 e 0 7 6 22 4.331 8.198 1 U 5.32e+005 0 e 0 81 80 23 4.322 8.263 1 U 1.09e+006 0 e 0 85 84 24 4.162 8.201 1 U 3.91e+006 0 e 0 69 68 25 4.409 8.141 1 U 5.04e+005 0 e 0 64 63 26 4.298 8.358 1 U 1.32e+005 0 e 0 42 41 27 4.213 8.342 1 U 1.21e+006 0 e 0 58 57 28 4.409 8.200 1 U 5.67e+005 0 e 0 64 68 29 4.295 8.095 1 U 3.77e+005 0 e 0 42 46 30 4.065 8.097 1 U 4.08e+004 0 e 0 48 46 31 4.007 8.096 1 U 8.22e+005 0 e 0 49 46 32 3.846 8.194 1 U 6.03e+005 0 e 0 83 80 33 3.940 8.198 1 U 1.49e+006 0 e 0 82 80 34 3.940 8.261 1 U 3.14e+005 0 e 0 82 84 35 3.952 8.339 1 U 5.85e+006 0 e 0 53 57 36 3.846 8.260 1 U 3.88e+004 0 e 0 83 84 37 3.849 8.356 1 U 1.8e+005 0 e 0 23 41 38 4.070 8.338 1 U 1.63e+005 0 e 0 51 57 39 4.366 8.344 1 U 5.97e+005 0 e 0 47 57 40 4.222 8.135 1 U 9.14e+005 0 e 0 37 50 41 4.074 8.203 1 U 3.74e+004 0 e 0 51 68 42 4.296 7.932 1 U 1.67e+005 0 e 0 42 52 43 4.074 7.927 1 U 1.41e+006 0 e 0 51 52 44 3.946 7.863 1 U 6.84e+005 0 e 0 30 36 45 3.849 7.861 1 U 1.21e+005 0 e 0 23 36 46 3.168 7.715 1 U 2.23e+006 0 e 0 17 15 47 3.158 8.178 1 U 7.73e+005 0 e 0 17 19 48 3.139 8.142 1 U 2.69e+005 0 e 0 66 63 49 3.220 8.143 1 U 1.04e+006 0 e 0 65 63 50 3.220 8.199 1 U 4.15e+005 0 e 0 65 68 51 3.254 8.295 1 U 1.18e+006 0 e 0 79 76 52 3.370 8.295 1 U 3.79e+005 0 e 0 78 76 53 3.371 8.193 1 U 1.93e+005 0 e 0 78 80 54 3.254 8.198 1 U 4.22e+004 0 e 0 79 80 55 2.845 8.178 1 U 2.85e+006 0 e 0 21 19 56 2.844 7.794 1 U 1.29e+006 0 e 0 21 22 57 2.312 7.713 1 U 2.96e+004 0 e 0 14 15 58 1.320 7.717 1 U 5.93e+004 0 e 0 8 15 59 2.157 7.790 1 U 6.14e+006 0 e 0 24 22 60 1.916 7.791 1 U 5.95e+005 0 e 0 31 29 61 1.715 7.775 1 U 1.42e+006 0 e 0 96 94 62 1.542 7.790 1 U 4.71e+006 0 e 0 32 29 63 1.467 7.774 1 U 2.31e+005 0 e 0 93 94 64 1.187 7.790 1 U 4.09e+005 0 e 0 33 29 65 1.042 7.789 1 U 9.41e+005 0 e 0 25 22 66 0.918 7.792 1 U 8.17e+005 0 e 0 34 29 67 2.157 3.845 1 U 9.25e+005 0 e 0 24 23 68 1.973 3.847 1 U 9.2e+005 0 e 0 38 23 69 1.805 3.842 1 U 1.67e+005 0 e 0 44 23 70 1.044 3.846 1 U 8.69e+005 0 e 0 25 23 71 0.989 3.847 1 U 2.17e+005 0 e 0 26 23 72 0.989 3.946 1 U 7.9e+005 0 e 0 35 30 73 1.538 3.941 1 U 1.79e+005 0 e 0 32 30 74 1.187 3.936 1 U 3.54e+005 0 e 0 33 30 75 0.905 3.842 1 U 1.48e+004 0 e 0 45 23 76 0.921 7.861 1 U 3.22e+005 0 e 0 34 36 77 1.186 7.855 1 U 9.58e+003 0 e 0 33 36 78 1.916 7.861 1 U 1.77e+005 0 e 0 31 36 79 1.970 7.861 1 U 1.83e+006 0 e 0 38 36 80 1.577 7.858 1 U 2.44e+005 0 e 0 39 36 81 1.977 8.364 1 U 2.83e+005 0 e 0 38 41 82 1.808 8.364 1 U 7.24e+006 0 e 0 44 41 83 1.610 8.365 1 U 3.57e+005 0 e 0 43 41 84 0.894 8.364 1 U 3.57e+005 0 e 0 45 41 85 0.896 8.096 1 U 3.42e+005 0 e 0 45 46 86 1.609 8.095 1 U 7.62e+004 0 e 0 43 46 87 1.808 8.095 1 U 1.66e+006 0 e 0 44 46 88 2.158 8.118 1 U 1.29e+006 0 e 0 24 27 89 0.989 8.121 1 U 2.76e+005 0 e 0 26 27 90 1.051 8.121 1 U 1.16e+005 0 e 0 25 27 91 1.320 8.147 1 U 7.81e+005 0 e 0 8 6 92 1.461 8.030 1 U 2.87e+006 0 e 0 93 91 93 2.242 7.927 1 U 9.32e+005 0 e 0 54 52 94 1.088 7.926 1 U 4.59e+006 0 e 0 55 52 95 0.989 7.928 1 U 4.99e+005 0 e 0 56 52 96 0.988 8.338 1 U 1.38e+006 0 e 0 56 57 97 1.085 8.336 1 U 2.11e+005 0 e 0 55 57 98 2.239 8.340 1 U 7.24e+005 0 e 0 54 57 99 2.112 8.348 1 U 1.36e+006 0 e 0 74 72 100 2.209 8.202 1 U 5.57e+005 0 e 0 70 68 101 2.108 8.293 1 U 1.31e+006 0 e 0 74 76 102 2.393 8.338 1 U 2.68e+005 0 e 0 62 57 103 2.462 8.263 1 U 1.33e+005 0 e 0 90 84 104 2.499 8.352 1 U 1.89e+005 0 e 0 75 72 105 2.119 8.142 1 U 1.11e+005 0 e 0 61 63 106 2.195 8.261 1 U 1.04e+005 0 e 0 86 84 107 2.194 8.026 1 U 7.14e+003 0 e 0 86 91 108 2.098 8.030 1 U 8.46e+004 0 e 0 87 91 109 2.103 8.261 1 U 5.27e+003 0 e 0 87 84 110 2.480 8.202 1 U 2.79e+005 0 e 0 71 68 111 7.931 8.336 1 U 6.22e+005 0 e 0 52 57 112 7.863 8.364 1 U 1.1e+005 0 e 0 36 41 113 8.028 8.255 1 U 2.14e+006 0 e 0 91 84 114 8.143 8.336 1 U 6.35e+005 0 e 0 63 57 115 8.202 8.352 1 U 2.53e+005 0 e 0 68 72 116 7.790 8.178 1 U 1.43e+006 0 e 0 22 19 117 7.791 8.113 1 U 4.23e+006 0 e 0 29 27 118 7.929 8.133 1 U 3.21e+006 0 e 0 52 50 119 7.716 8.175 1 U 9.11e+005 0 e 0 15 19 120 7.781 8.023 1 U 1.14e+006 0 e 0 94 91 121 8.195 8.292 1 U 1.9e+006 0 e 0 76 80 122 3.253 4.666 1 U 1.1e+004 0 e 0 79 77 123 3.176 4.523 1 U 1.4e+005 0 e 0 17 20 124 3.224 4.411 1 U 2.72e+005 0 e 0 65 64 125 3.137 4.416 1 U 2.94e+005 0 e 0 66 64 126 3.249 4.281 1 U 5.99e+005 0 e 0 2 1 127 3.139 4.071 1 U 2.86e+005 0 e 0 66 51 128 3.223 4.071 1 U 6.08e+005 0 e 0 65 51 129 2.844 4.521 1 U 4.38e+004 0 e 0 21 20 130 2.310 4.431 1 U 4.99e+005 0 e 0 14 9 131 1.320 4.522 1 U 5.4e+005 0 e 0 8 20 132 2.118 4.363 1 U 8.65e+004 0 e 0 61 47 133 2.103 4.323 1 U 2.17e+005 0 e 0 87 85 134 2.199 4.324 1 U 5.43e+005 0 e 0 86 85 135 1.721 4.329 1 U 1.38e+005 0 e 0 96 81 136 1.463 4.317 1 U 3.64e+006 0 e 0 93 92 137 1.804 3.884 1 U 3.92e+005 0 e 0 44 28 138 1.800 4.300 1 U 2.85e+004 0 e 0 44 42 139 1.582 4.226 1 U 5.34e+004 0 e 0 39 37 140 3.848 4.334 1 U 1.02e+006 0 e 0 83 81 141 3.849 4.156 1 U 3.02e+005 0 e 0 83 69 142 4.068 4.368 1 U 2.17e+006 0 e 0 48 47 143 2.233 4.297 1 U 2.8e+005 0 e 0 54 42 144 2.211 4.156 1 U 8.44e+005 0 e 0 70 69 145 2.396 4.209 1 U 1.28e+005 0 e 0 62 58 146 2.479 4.159 1 U 6.56e+005 0 e 0 71 69 147 2.109 4.205 1 U 1.79e+006 0 e 0 74 58 148 1.974 4.230 1 U 2.07e+006 0 e 0 38 37 149 1.484 7.858 1 U 7.25e+004 0 e 0 40 36 150 1.480 4.224 1 U 4.57e+004 0 e 0 40 37 151 2.157 3.882 1 U 4.51e+005 0 e 0 24 28 152 0.990 4.212 1 U 3.36e+004 0 e 0 56 58 153 0.919 4.222 1 U 1.16e+004 0 e 0 34 37 154 0.882 4.298 1 U 5.2e+005 0 e 0 45 42 155 1.316 2.845 1 U 5.42e+004 0 e 0 8 21 156 0.894 1.796 1 U 7.66e+006 0 e 0 45 44 157 0.920 1.911 1 U 1.49e+006 0 e 0 34 31 158 0.896 1.605 1 U 7.16e+006 0 e 0 45 43 159 1.188 1.529 1 U 1.53e+006 0 e 0 33 32 160 1.194 1.897 1 U 1.57e+006 0 e 0 33 31 161 1.087 2.238 1 U 4.39e+005 0 e 0 55 54 162 0.990 2.163 1 U 7.67e+005 0 e 0 26 24 163 1.046 2.163 1 U 3.45e+005 0 e 0 25 24 164 1.612 1.802 1 U 4.51e+006 0 e 0 43 44 165 1.581 1.951 1 U 1.17e+006 0 e 0 39 38 166 2.112 2.388 1 U 2.57e+007 0 e 0 61 62 167 2.205 2.457 1 U 6.31e+007 0 e 0 86 90 168 2.112 2.501 1 U 2.41e+006 0 e 0 74 75 169 2.678 2.795 1 U 9.03e+006 0 e 0 5 4 170 3.140 3.340 1 U 1.83e+004 0 e 0 66 78 171 3.254 3.361 1 U 8.76e+006 0 e 0 79 78 172 1.920 3.939 1 U 1.84e+005 0 e 0 31 30 173 1.593 3.842 1 U 5.07e+004 0 e 0 39 23 174 1.087 4.071 1 U 1.73e+004 0 e 0 55 51 175 1.088 4.295 1 U 3.47e+004 0 e 0 55 42 176 0.920 3.945 1 U 6.01e+004 0 e 0 34 30 177 0.990 4.069 1 U 3.73e+004 0 e 0 56 51 178 1.085 3.951 1 U 1.61e+005 0 e 0 55 53 179 1.605 4.298 1 U 7.94e+004 0 e 0 43 42 180 2.241 3.945 1 U 8.26e+005 0 e 0 54 53 181 4.422 7.156 1 U 3.46e+006 0 e 0 64 67 182 3.217 7.155 1 U 4.78e+006 0 e 0 65 67 183 3.134 7.156 1 U 1.07e+006 0 e 0 66 67 184 3.158 7.252 1 U 5.65e+005 0 e 0 17 18 185 4.516 7.255 1 U 5.71e+004 0 e 0 16 18 186 6.701 7.185 1 U 5.62e+006 0 e 0 59 60 187 6.874 7.624 1 U 2.25e+006 0 e 0 88 89 188 6.874 8.034 1 U 3.33e+005 0 e 0 88 91 189 2.394 7.186 1 U 1.83e+005 0 e 0 62 60 190 4.433 7.793 1 U 1.79e+004 0 e 0 9 22 191 4.512 8.118 1 U 2.19e+005 0 e 0 16 27 192 4.410 8.289 1 U 2.69e+005 0 e 0 64 76 193 1.042 2.842 1 U 4.27e+004 0 e 0 25 21 194 1.320 3.790 1 U 6.09e+005 0 e 0 8 10 195 1.320 3.596 1 U 1.33e+006 0 e 0 8 11 196 2.056 3.788 1 U 1.75e+006 0 e 0 12 10 197 1.980 3.788 1 U 1.28e+004 0 e 0 13 10 198 2.056 3.597 1 U 1.12e+006 0 e 0 12 11 199 1.979 3.597 1 U 2.95e+005 0 e 0 13 11 200 3.600 3.790 1 U 4.25e+006 0 e 0 11 10 201 2.061 4.431 1 U 9.54e+004 0 e 0 12 9 202 1.972 2.303 1 U 2.43e+006 0 e 0 13 14 203 1.972 7.714 1 U 7.93e+004 0 e 0 13 15 204 2.054 7.713 1 U 4.69e+004 0 e 0 12 15 205 3.604 7.716 1 U 4.09e+004 0 e 0 11 15 206 4.435 7.717 1 U 1.35e+005 0 e 0 9 15 207 8.263 8.198 1 U 1.01e+006 0 e 0 84 80 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 PHE 1 H1 PHE 1 9.063 -19.323 -2.084 2 HA PHE 1 HA PHE 1 7.790 -19.034 -0.023 3 HB2 PHE 1 HB2 PHE 1 10.336 -18.462 0.958 4 HB3 PHE 1 HB3 PHE 1 9.626 -16.855 1.027 5 HD1 PHE 1 HD1 PHE 1 9.219 -20.432 2.033 6 HD2 PHE 1 HD2 PHE 1 7.872 -16.409 2.753 7 HE1 PHE 1 HE1 PHE 1 8.168 -21.164 4.146 8 HE2 PHE 1 HE2 PHE 1 6.833 -17.147 4.875 9 HZ PHE 1 HZ PHE 1 6.988 -19.519 5.584 10 H ASN 2 H ASN 2 6.555 -18.294 -2.023 11 HA ASN 2 HA ASN 2 6.959 -15.783 -3.197 12 HB2 ASN 2 HB2 ASN 2 4.339 -17.343 -2.841 13 HB3 ASN 2 HB3 ASN 2 4.445 -15.795 -3.727 14 HD21 ASN 2 HD21 ASN 2 3.757 -16.941 -5.737 15 HD22 ASN 2 HD22 ASN 2 4.926 -17.867 -6.597 16 H ALA 3 H ALA 3 5.488 -16.435 0.045 17 HA ALA 3 HA ALA 3 4.674 -14.894 1.591 18 HB1 ALA 3 HB1 ALA 3 6.947 -13.980 1.314 19 HB2 ALA 3 HB2 ALA 3 6.400 -12.911 0.001 20 HB3 ALA 3 HB3 ALA 3 5.739 -12.704 1.639 21 HA PRO 4 HA PRO 4 1.682 -13.455 -1.790 22 HB2 PRO 4 HB2 PRO 4 -0.530 -15.003 -1.132 23 HB3 PRO 4 HB3 PRO 4 0.862 -15.692 -2.021 24 HG2 PRO 4 HG2 PRO 4 0.448 -15.731 1.013 25 HG3 PRO 4 HG3 PRO 4 0.617 -17.166 -0.050 26 HD2 PRO 4 HD2 PRO 4 2.800 -16.189 1.215 27 HD3 PRO 4 HD3 PRO 4 2.964 -16.598 -0.535 28 H PHE 5 H PHE 5 -0.781 -12.587 -1.211 29 HA PHE 5 HA PHE 5 -1.933 -10.998 -0.020 30 HB2 PHE 5 HB2 PHE 5 -1.327 -13.040 1.866 31 HB3 PHE 5 HB3 PHE 5 -0.800 -11.578 2.694 32 HD1 PHE 5 HD1 PHE 5 -2.516 -9.705 3.076 33 HD2 PHE 5 HD2 PHE 5 -3.652 -13.481 1.352 34 HE1 PHE 5 HE1 PHE 5 -4.890 -9.238 3.596 35 HE2 PHE 5 HE2 PHE 5 -6.013 -13.025 1.903 36 HZ PHE 5 HZ PHE 5 -6.641 -10.903 3.028 37 H ASP 6 H ASP 6 0.875 -10.492 -1.144 38 HA ASP 6 HA ASP 6 1.902 -8.500 0.760 39 HB2 ASP 6 HB2 ASP 6 3.399 -9.874 -0.747 40 HB3 ASP 6 HB3 ASP 6 2.709 -9.025 -2.155 41 H VAL 7 H VAL 7 -0.767 -8.559 -1.536 42 HA VAL 7 HA VAL 7 -0.307 -5.855 -2.525 43 HB VAL 7 HB VAL 7 -2.798 -7.654 -2.565 44 HG11 VAL 7 HG11 VAL 7 -3.517 -5.306 -2.667 45 HG12 VAL 7 HG12 VAL 7 -2.299 -4.933 -3.929 46 HG13 VAL 7 HG13 VAL 7 -3.667 -6.029 -4.288 47 HG21 VAL 7 HG21 VAL 7 -0.850 -8.496 -3.947 48 HG22 VAL 7 HG22 VAL 7 -2.206 -7.965 -4.972 49 HG23 VAL 7 HG23 VAL 7 -0.769 -6.921 -4.782 50 H GLY 8 H GLY 8 -2.502 -7.379 0.012 51 HA2 GLY 8 HA2 GLY 8 -3.628 -4.875 0.776 52 HA3 GLY 8 HA3 GLY 8 -3.593 -6.340 1.791 53 H ILE 9 H ILE 9 -0.454 -6.356 1.635 54 HA ILE 9 HA ILE 9 -0.233 -4.513 3.964 55 HB ILE 9 HB ILE 9 1.748 -6.629 3.041 56 HG12 ILE 9 HG12 ILE 9 -0.572 -6.906 5.086 57 HG13 ILE 9 HG13 ILE 9 -0.512 -7.694 3.496 58 HG21 ILE 9 HG21 ILE 9 1.320 -5.334 5.818 59 HG22 ILE 9 HG22 ILE 9 2.599 -6.502 5.375 60 HG23 ILE 9 HG23 ILE 9 2.628 -4.882 4.687 61 HD11 ILE 9 HD11 ILE 9 0.093 -9.381 5.061 62 HD12 ILE 9 HD12 ILE 9 1.602 -8.923 4.223 63 HD13 ILE 9 HD13 ILE 9 1.273 -8.352 5.893 64 H LYS 10 H LYS 10 0.405 -4.400 0.520 65 HA LYS 10 HA LYS 10 2.702 -2.560 0.951 66 HB2 LYS 10 HB2 LYS 10 2.857 -4.545 -0.623 67 HB3 LYS 10 HB3 LYS 10 1.598 -3.782 -1.633 68 HG2 LYS 10 HG2 LYS 10 3.612 -3.161 -2.696 69 HG3 LYS 10 HG3 LYS 10 3.278 -1.722 -1.703 70 HD2 LYS 10 HD2 LYS 10 4.899 -2.705 0.069 71 HD3 LYS 10 HD3 LYS 10 5.205 -4.062 -1.047 72 HE2 LYS 10 HE2 LYS 10 6.029 -2.379 -2.782 73 HE3 LYS 10 HE3 LYS 10 5.839 -1.095 -1.554 74 HZ1 LYS 10 HZ1 LYS 10 7.435 -2.347 -0.091 75 HZ2 LYS 10 HZ2 LYS 10 8.152 -1.904 -1.613 76 HZ3 LYS 10 HZ3 LYS 10 7.638 -3.541 -1.344 77 H LEU 11 H LEU 11 -0.543 -2.697 -0.817 78 HA LEU 11 HA LEU 11 -0.572 -0.171 -1.897 79 HB2 LEU 11 HB2 LEU 11 -2.771 -1.636 -0.331 80 HB3 LEU 11 HB3 LEU 11 -3.107 -0.079 -1.116 81 HG LEU 11 HG LEU 11 -2.053 -2.470 -2.729 82 HD11 LEU 11 HD11 LEU 11 -4.990 -1.665 -2.222 83 HD12 LEU 11 HD12 LEU 11 -4.191 -3.142 -1.616 84 HD13 LEU 11 HD13 LEU 11 -4.435 -2.917 -3.369 85 HD21 LEU 11 HD21 LEU 11 -3.070 -1.233 -4.649 86 HD22 LEU 11 HD22 LEU 11 -1.867 -0.202 -3.844 87 HD23 LEU 11 HD23 LEU 11 -3.607 0.074 -3.559 88 H SER 12 H SER 12 -1.100 -0.953 1.638 89 HA SER 12 HA SER 12 -1.852 1.707 2.325 90 HB2 SER 12 HB2 SER 12 -0.414 -0.364 4.074 91 HB3 SER 12 HB3 SER 12 -1.137 1.161 4.657 92 HG SER 12 HG SER 12 -2.677 -0.919 3.465 93 H GLY 13 H GLY 13 1.427 0.031 2.421 94 HA2 GLY 13 HA2 GLY 13 2.846 2.211 3.429 95 HA3 GLY 13 HA3 GLY 13 3.555 0.972 2.362 96 H VAL 14 H VAL 14 1.959 1.486 -0.020 97 HA VAL 14 HA VAL 14 3.658 3.692 -0.966 98 HB VAL 14 HB VAL 14 1.662 1.900 -2.449 99 HG11 VAL 14 HG11 VAL 14 1.948 4.035 -3.688 100 HG12 VAL 14 HG12 VAL 14 3.725 3.917 -3.544 101 HG13 VAL 14 HG13 VAL 14 2.821 2.733 -4.527 102 HG21 VAL 14 HG21 VAL 14 4.758 1.844 -2.340 103 HG22 VAL 14 HG22 VAL 14 3.700 0.700 -1.485 104 HG23 VAL 14 HG23 VAL 14 3.718 0.727 -3.263 105 H GLN 15 H GLN 15 0.112 3.153 -0.373 106 HA GLN 15 HA GLN 15 -0.877 5.360 -1.714 107 HB2 GLN 15 HB2 GLN 15 -2.353 3.756 -0.578 108 HB3 GLN 15 HB3 GLN 15 -1.746 4.254 1.026 109 HG2 GLN 15 HG2 GLN 15 -2.796 6.467 0.805 110 HG3 GLN 15 HG3 GLN 15 -3.170 6.173 -0.916 111 HE21 GLN 15 HE21 GLN 15 -5.502 5.940 -1.022 112 HE22 GLN 15 HE22 GLN 15 -6.388 4.966 0.084 113 H TYR 16 H TYR 16 0.723 5.347 1.557 114 HA TYR 16 HA TYR 16 -0.049 8.098 2.030 115 HB2 TYR 16 HB2 TYR 16 0.905 6.091 3.712 116 HB3 TYR 16 HB3 TYR 16 2.365 7.067 3.525 117 HD1 TYR 16 HD1 TYR 16 -1.350 7.268 4.158 118 HD2 TYR 16 HD2 TYR 16 2.477 9.021 5.040 119 HE1 TYR 16 HE1 TYR 16 -2.401 8.681 5.874 120 HE2 TYR 16 HE2 TYR 16 1.407 10.496 6.708 121 HH TYR 16 HH TYR 16 -2.066 10.372 7.522 122 H GLN 17 H GLN 17 1.971 9.727 2.659 123 HA GLN 17 HA GLN 17 3.561 11.111 1.738 124 HB2 GLN 17 HB2 GLN 17 4.963 9.218 2.343 125 HB3 GLN 17 HB3 GLN 17 4.727 8.430 0.770 126 HG2 GLN 17 HG2 GLN 17 6.128 9.957 -0.385 127 HG3 GLN 17 HG3 GLN 17 5.821 11.277 0.759 128 HE21 GLN 17 HE21 GLN 17 7.196 11.455 2.687 129 HE22 GLN 17 HE22 GLN 17 8.537 10.400 2.915 130 H GLN 18 H GLN 18 1.086 10.947 0.399 131 HA GLN 18 HA GLN 18 1.682 12.287 -1.941 132 HB2 GLN 18 HB2 GLN 18 2.222 9.538 -2.482 133 HB3 GLN 18 HB3 GLN 18 0.575 9.687 -3.060 134 HG2 GLN 18 HG2 GLN 18 1.166 11.501 -4.599 135 HG3 GLN 18 HG3 GLN 18 2.807 11.631 -3.920 136 HE21 GLN 18 HE21 GLN 18 4.271 9.637 -4.043 137 HE22 GLN 18 HE22 GLN 18 4.099 8.647 -5.444 138 H HIS 19 H HIS 19 -0.608 9.657 -0.893 139 HA HIS 19 HA HIS 19 -2.899 11.174 -1.842 140 HB2 HIS 19 HB2 HIS 19 -2.766 8.619 -1.624 141 HB3 HIS 19 HB3 HIS 19 -2.831 8.831 0.145 142 HD1 HIS 19 HD1 HIS 19 -4.808 9.939 -2.916 143 HD2 HIS 19 HD2 HIS 19 -5.348 8.677 1.058 144 HE1 HIS 19 HE1 HIS 19 -7.304 9.830 -2.575 145 H SER 20 H SER 20 -1.260 10.589 1.372 146 HA SER 20 HA SER 20 -3.119 11.867 3.010 147 HB2 SER 20 HB2 SER 20 -1.066 10.743 3.878 148 HB3 SER 20 HB3 SER 20 -0.051 12.040 3.194 149 HG SER 20 HG SER 20 -0.623 12.467 5.473 150 H GLN 21 H GLN 21 -0.586 13.400 0.843 151 HA GLN 21 HA GLN 21 -0.917 16.021 1.921 152 HB2 GLN 21 HB2 GLN 21 -0.191 15.155 -0.944 153 HB3 GLN 21 HB3 GLN 21 -0.328 16.853 -0.432 154 HG2 GLN 21 HG2 GLN 21 2.009 16.255 -0.359 155 HG3 GLN 21 HG3 GLN 21 1.445 16.533 1.299 156 HE21 GLN 21 HE21 GLN 21 1.170 14.546 2.744 157 HE22 GLN 21 HE22 GLN 21 2.029 13.114 2.314 158 H ALA 22 H ALA 22 -2.801 14.176 -0.606 159 HA ALA 22 HA ALA 22 -4.709 16.473 -0.766 160 HB1 ALA 22 HB1 ALA 22 -5.676 15.252 -2.663 161 HB2 ALA 22 HB2 ALA 22 -3.906 15.367 -2.864 162 HB3 ALA 22 HB3 ALA 22 -4.644 13.834 -2.313 163 H LEU 23 H LEU 23 -4.575 15.014 1.866 164 HA LEU 23 HA LEU 23 -6.647 13.121 1.974 165 HB2 LEU 23 HB2 LEU 23 -6.812 13.408 4.302 166 HB3 LEU 23 HB3 LEU 23 -5.101 13.698 3.931 167 HG LEU 23 HG LEU 23 -7.283 15.796 4.582 168 HD11 LEU 23 HD11 LEU 23 -6.479 14.467 6.545 169 HD12 LEU 23 HD12 LEU 23 -5.963 16.169 6.664 170 HD13 LEU 23 HD13 LEU 23 -4.790 14.914 6.169 171 HD21 LEU 23 HD21 LEU 23 -4.302 16.305 3.975 172 HD22 LEU 23 HD22 LEU 23 -5.456 17.506 4.615 173 HD23 LEU 23 HD23 LEU 23 -5.699 16.849 2.982 Start of MODEL 2 1 H1 PHE 1 H1 PHE 1 0.273 -18.470 -8.224 2 HA PHE 1 HA PHE 1 -1.659 -16.245 -7.964 3 HB2 PHE 1 HB2 PHE 1 -1.593 -16.382 -5.489 4 HB3 PHE 1 HB3 PHE 1 -2.208 -17.896 -6.178 5 HD1 PHE 1 HD1 PHE 1 -0.711 -19.943 -6.303 6 HD2 PHE 1 HD2 PHE 1 0.490 -16.396 -4.201 7 HE1 PHE 1 HE1 PHE 1 1.092 -21.211 -5.180 8 HE2 PHE 1 HE2 PHE 1 2.291 -17.657 -3.081 9 HZ PHE 1 HZ PHE 1 2.602 -20.074 -3.570 10 H ASN 2 H ASN 2 -0.657 -14.193 -7.099 11 HA ASN 2 HA ASN 2 2.351 -14.260 -7.316 12 HB2 ASN 2 HB2 ASN 2 2.245 -12.125 -8.530 13 HB3 ASN 2 HB3 ASN 2 1.438 -13.423 -9.435 14 HD21 ASN 2 HD21 ASN 2 -1.024 -13.414 -9.496 15 HD22 ASN 2 HD22 ASN 2 -1.829 -11.913 -9.227 16 H ALA 3 H ALA 3 1.910 -14.604 -4.892 17 HA ALA 3 HA ALA 3 1.820 -13.685 -2.738 18 HB1 ALA 3 HB1 ALA 3 3.997 -12.970 -3.682 19 HB2 ALA 3 HB2 ALA 3 3.257 -11.461 -4.288 20 HB3 ALA 3 HB3 ALA 3 3.347 -11.768 -2.529 21 HA PRO 4 HA PRO 4 -1.685 -10.703 -3.834 22 HB2 PRO 4 HB2 PRO 4 -3.850 -12.150 -2.890 23 HB3 PRO 4 HB3 PRO 4 -3.122 -12.470 -4.497 24 HG2 PRO 4 HG2 PRO 4 -2.496 -13.946 -1.899 25 HG3 PRO 4 HG3 PRO 4 -3.025 -14.675 -3.449 26 HD2 PRO 4 HD2 PRO 4 -0.364 -14.552 -2.821 27 HD3 PRO 4 HD3 PRO 4 -0.877 -14.162 -4.511 28 H PHE 5 H PHE 5 -0.684 -12.559 -0.852 29 HA PHE 5 HA PHE 5 -2.099 -10.838 0.956 30 HB2 PHE 5 HB2 PHE 5 0.496 -12.458 1.343 31 HB3 PHE 5 HB3 PHE 5 -0.332 -11.566 2.639 32 HD1 PHE 5 HD1 PHE 5 -2.797 -12.041 3.120 33 HD2 PHE 5 HD2 PHE 5 -0.370 -14.699 0.755 34 HE1 PHE 5 HE1 PHE 5 -4.449 -13.849 3.457 35 HE2 PHE 5 HE2 PHE 5 -2.007 -16.515 1.131 36 HZ PHE 5 HZ PHE 5 -4.055 -16.093 2.470 37 H ASP 6 H ASP 6 1.245 -10.653 -0.547 38 HA ASP 6 HA ASP 6 2.062 -8.367 0.864 39 HB2 ASP 6 HB2 ASP 6 2.653 -9.112 -2.061 40 HB3 ASP 6 HB3 ASP 6 3.459 -7.787 -1.179 41 H VAL 7 H VAL 7 -0.304 -8.569 -1.877 42 HA VAL 7 HA VAL 7 -0.199 -5.827 -2.563 43 HB VAL 7 HB VAL 7 -2.630 -7.705 -2.601 44 HG11 VAL 7 HG11 VAL 7 -3.449 -5.369 -2.529 45 HG12 VAL 7 HG12 VAL 7 -2.324 -4.903 -3.842 46 HG13 VAL 7 HG13 VAL 7 -3.671 -6.034 -4.165 47 HG21 VAL 7 HG21 VAL 7 -0.721 -8.369 -4.164 48 HG22 VAL 7 HG22 VAL 7 -2.185 -7.866 -5.040 49 HG23 VAL 7 HG23 VAL 7 -0.800 -6.744 -4.895 50 H GLY 8 H GLY 8 -2.299 -7.510 -0.052 51 HA2 GLY 8 HA2 GLY 8 -3.561 -5.107 0.772 52 HA3 GLY 8 HA3 GLY 8 -3.400 -6.567 1.782 53 H ILE 9 H ILE 9 -0.367 -6.533 1.741 54 HA ILE 9 HA ILE 9 -0.176 -4.584 3.976 55 HB ILE 9 HB ILE 9 1.826 -6.690 3.032 56 HG12 ILE 9 HG12 ILE 9 -0.210 -7.915 3.620 57 HG13 ILE 9 HG13 ILE 9 0.972 -8.126 4.912 58 HG21 ILE 9 HG21 ILE 9 2.978 -5.081 4.436 59 HG22 ILE 9 HG22 ILE 9 1.651 -5.049 5.631 60 HG23 ILE 9 HG23 ILE 9 2.672 -6.503 5.449 61 HD11 ILE 9 HD11 ILE 9 -1.493 -6.270 4.989 62 HD12 ILE 9 HD12 ILE 9 -1.266 -7.798 5.867 63 HD13 ILE 9 HD13 ILE 9 -0.269 -6.384 6.295 64 H LYS 10 H LYS 10 0.465 -4.482 0.552 65 HA LYS 10 HA LYS 10 2.689 -2.547 1.010 66 HB2 LYS 10 HB2 LYS 10 3.012 -4.521 -0.474 67 HB3 LYS 10 HB3 LYS 10 1.725 -3.920 -1.563 68 HG2 LYS 10 HG2 LYS 10 3.076 -1.849 -1.996 69 HG3 LYS 10 HG3 LYS 10 4.277 -2.375 -0.807 70 HD2 LYS 10 HD2 LYS 10 4.236 -4.630 -2.500 71 HD3 LYS 10 HD3 LYS 10 3.836 -3.337 -3.646 72 HE2 LYS 10 HE2 LYS 10 6.223 -3.591 -3.709 73 HE3 LYS 10 HE3 LYS 10 5.945 -2.101 -2.767 74 HZ1 LYS 10 HZ1 LYS 10 7.662 -3.557 -1.742 75 HZ2 LYS 10 HZ2 LYS 10 6.538 -4.878 -1.647 76 HZ3 LYS 10 HZ3 LYS 10 6.319 -3.460 -0.667 77 H LEU 11 H LEU 11 -0.567 -2.782 -0.723 78 HA LEU 11 HA LEU 11 -0.614 -0.290 -1.889 79 HB2 LEU 11 HB2 LEU 11 -2.791 -1.692 -0.243 80 HB3 LEU 11 HB3 LEU 11 -3.123 -0.152 -1.067 81 HG LEU 11 HG LEU 11 -2.143 -2.617 -2.607 82 HD11 LEU 11 HD11 LEU 11 -5.046 -1.686 -2.117 83 HD12 LEU 11 HD12 LEU 11 -4.304 -3.179 -1.472 84 HD13 LEU 11 HD13 LEU 11 -4.553 -2.995 -3.229 85 HD21 LEU 11 HD21 LEU 11 -3.586 -0.029 -3.518 86 HD22 LEU 11 HD22 LEU 11 -3.159 -1.403 -4.572 87 HD23 LEU 11 HD23 LEU 11 -1.875 -0.428 -3.832 88 H SER 12 H SER 12 -1.292 -0.955 1.654 89 HA SER 12 HA SER 12 -1.825 1.743 2.275 90 HB2 SER 12 HB2 SER 12 -1.229 1.255 4.615 91 HB3 SER 12 HB3 SER 12 -2.218 -0.068 3.942 92 HG SER 12 HG SER 12 -0.192 -1.283 3.756 93 H GLY 13 H GLY 13 1.390 -0.019 2.350 94 HA2 GLY 13 HA2 GLY 13 2.884 2.112 3.365 95 HA3 GLY 13 HA3 GLY 13 3.541 0.872 2.260 96 H VAL 14 H VAL 14 1.896 1.466 -0.073 97 HA VAL 14 HA VAL 14 3.600 3.678 -1.011 98 HB VAL 14 HB VAL 14 1.571 1.931 -2.513 99 HG11 VAL 14 HG11 VAL 14 1.930 4.093 -3.703 100 HG12 VAL 14 HG12 VAL 14 3.707 3.905 -3.567 101 HG13 VAL 14 HG13 VAL 14 2.753 2.774 -4.572 102 HG21 VAL 14 HG21 VAL 14 4.659 1.781 -2.365 103 HG22 VAL 14 HG22 VAL 14 3.536 0.630 -1.591 104 HG23 VAL 14 HG23 VAL 14 3.599 0.745 -3.367 105 H GLN 15 H GLN 15 0.067 3.130 -0.350 106 HA GLN 15 HA GLN 15 -0.975 5.307 -1.696 107 HB2 GLN 15 HB2 GLN 15 -2.397 3.705 -0.496 108 HB3 GLN 15 HB3 GLN 15 -1.762 4.235 1.084 109 HG2 GLN 15 HG2 GLN 15 -2.820 6.450 0.867 110 HG3 GLN 15 HG3 GLN 15 -3.267 6.139 -0.827 111 HE21 GLN 15 HE21 GLN 15 -4.820 4.213 -1.235 112 HE22 GLN 15 HE22 GLN 15 -6.004 3.907 -0.018 113 H TYR 16 H TYR 16 0.654 5.351 1.571 114 HA TYR 16 HA TYR 16 -0.055 8.164 1.907 115 HB2 TYR 16 HB2 TYR 16 0.643 6.190 3.724 116 HB3 TYR 16 HB3 TYR 16 2.201 7.018 3.570 117 HD1 TYR 16 HD2 TYR 16 -1.510 7.668 3.913 118 HD2 TYR 16 HD1 TYR 16 2.428 8.964 5.078 119 HE1 TYR 16 HE2 TYR 16 -2.508 9.284 5.471 120 HE2 TYR 16 HE1 TYR 16 1.418 10.569 6.660 121 HH TYR 16 HH TYR 16 -2.092 10.850 7.225 122 H GLN 17 H GLN 17 2.119 9.633 2.600 123 HA GLN 17 HA GLN 17 3.805 10.866 1.639 124 HB2 GLN 17 HB2 GLN 17 4.958 8.707 2.256 125 HB3 GLN 17 HB3 GLN 17 4.777 8.140 0.590 126 HG2 GLN 17 HG2 GLN 17 6.586 9.390 -0.146 127 HG3 GLN 17 HG3 GLN 17 5.995 10.871 0.622 128 HE21 GLN 17 HE21 GLN 17 6.190 10.919 3.167 129 HE22 GLN 17 HE22 GLN 17 7.684 10.311 3.781 130 H GLN 18 H GLN 18 1.405 10.965 0.346 131 HA GLN 18 HA GLN 18 2.045 12.043 -2.134 132 HB2 GLN 18 HB2 GLN 18 2.532 9.873 -3.150 133 HB3 GLN 18 HB3 GLN 18 1.133 9.110 -2.366 134 HG2 GLN 18 HG2 GLN 18 0.769 9.549 -4.825 135 HG3 GLN 18 HG3 GLN 18 -0.432 10.370 -3.809 136 HE21 GLN 18 HE21 GLN 18 -0.876 12.076 -5.440 137 HE22 GLN 18 HE22 GLN 18 0.332 13.236 -5.839 138 H HIS 19 H HIS 19 -0.574 9.859 -0.748 139 HA HIS 19 HA HIS 19 -2.526 12.030 -1.447 140 HB2 HIS 19 HB2 HIS 19 -2.700 9.542 -2.301 141 HB3 HIS 19 HB3 HIS 19 -3.190 9.162 -0.630 142 HD1 HIS 19 HD1 HIS 19 -4.046 11.566 -3.447 143 HD2 HIS 19 HD2 HIS 19 -5.873 9.481 -0.284 144 HE1 HIS 19 HE1 HIS 19 -6.516 12.029 -3.670 145 H SER 20 H SER 20 -0.621 12.097 0.953 146 HA SER 20 HA SER 20 -2.378 11.528 3.221 147 HB2 SER 20 HB2 SER 20 0.066 11.312 3.518 148 HB3 SER 20 HB3 SER 20 0.297 13.037 3.082 149 HG SER 20 HG SER 20 0.102 12.756 5.428 150 H GLN 21 H GLN 21 -1.110 14.497 1.412 151 HA GLN 21 HA GLN 21 -2.388 16.329 3.077 152 HB2 GLN 21 HB2 GLN 21 -1.354 16.509 0.267 153 HB3 GLN 21 HB3 GLN 21 -2.840 17.437 0.453 154 HG2 GLN 21 HG2 GLN 21 -1.733 18.510 2.598 155 HG3 GLN 21 HG3 GLN 21 -0.209 17.849 1.960 156 HE21 GLN 21 HE21 GLN 21 -3.158 19.849 1.064 157 HE22 GLN 21 HE22 GLN 21 -2.311 20.893 -0.015 158 H ALA 22 H ALA 22 -3.808 14.460 0.287 159 HA ALA 22 HA ALA 22 -6.215 15.871 0.182 160 HB1 ALA 22 HB1 ALA 22 -5.835 12.852 -0.270 161 HB2 ALA 22 HB2 ALA 22 -7.262 13.809 -0.778 162 HB3 ALA 22 HB3 ALA 22 -5.656 14.144 -1.494 163 H LEU 23 H LEU 23 -5.546 12.838 2.159 164 HA LEU 23 HA LEU 23 -6.728 11.972 3.935 165 HB2 LEU 23 HB2 LEU 23 -5.375 14.003 4.736 166 HB3 LEU 23 HB3 LEU 23 -6.869 14.943 4.789 167 HG LEU 23 HG LEU 23 -6.624 12.254 6.286 168 HD11 LEU 23 HD11 LEU 23 -5.784 13.460 8.298 169 HD12 LEU 23 HD12 LEU 23 -5.597 14.956 7.329 170 HD13 LEU 23 HD13 LEU 23 -4.620 13.503 6.949 171 HD21 LEU 23 HD21 LEU 23 -8.196 14.840 6.953 172 HD22 LEU 23 HD22 LEU 23 -8.260 13.295 7.847 173 HD23 LEU 23 HD23 LEU 23 -8.897 13.384 6.183 Start of MODEL 3 1 H1 PHE 1 H1 PHE 1 11.252 -12.248 -4.001 2 HA PHE 1 HA PHE 1 10.400 -14.377 -3.059 3 HB2 PHE 1 HB2 PHE 1 12.234 -14.325 -1.311 4 HB3 PHE 1 HB3 PHE 1 11.306 -13.130 -0.390 5 HD1 PHE 1 HD1 PHE 1 8.923 -13.795 0.416 6 HD2 PHE 1 HD2 PHE 1 11.668 -16.678 -1.230 7 HE1 PHE 1 HE1 PHE 1 7.610 -15.630 1.424 8 HE2 PHE 1 HE2 PHE 1 10.387 -18.501 -0.167 9 HZ PHE 1 HZ PHE 1 8.353 -17.986 1.161 10 H ASN 2 H ASN 2 8.207 -13.737 -3.605 11 HA ASN 2 HA ASN 2 7.066 -11.391 -2.094 12 HB2 ASN 2 HB2 ASN 2 5.618 -11.069 -4.083 13 HB3 ASN 2 HB3 ASN 2 7.346 -11.010 -4.506 14 HD21 ASN 2 HD21 ASN 2 6.197 -11.355 -6.743 15 HD22 ASN 2 HD22 ASN 2 6.025 -13.003 -7.219 16 H ALA 3 H ALA 3 4.487 -11.639 -2.027 17 HA ALA 3 HA ALA 3 3.843 -14.458 -1.251 18 HB1 ALA 3 HB1 ALA 3 3.688 -11.913 0.481 19 HB2 ALA 3 HB2 ALA 3 2.929 -13.452 0.949 20 HB3 ALA 3 HB3 ALA 3 4.707 -13.350 0.781 21 HA PRO 4 HA PRO 4 0.097 -13.256 -3.279 22 HB2 PRO 4 HB2 PRO 4 -1.869 -14.803 -2.057 23 HB3 PRO 4 HB3 PRO 4 -0.546 -15.507 -3.044 24 HG2 PRO 4 HG2 PRO 4 -0.576 -15.201 -0.009 25 HG3 PRO 4 HG3 PRO 4 -0.305 -16.709 -0.932 26 HD2 PRO 4 HD2 PRO 4 1.842 -15.276 -0.046 27 HD3 PRO 4 HD3 PRO 4 1.874 -15.916 -1.730 28 H PHE 5 H PHE 5 0.097 -12.863 0.363 29 HA PHE 5 HA PHE 5 -2.030 -10.769 0.057 30 HB2 PHE 5 HB2 PHE 5 -0.788 -12.113 2.513 31 HB3 PHE 5 HB3 PHE 5 -1.811 -10.669 2.608 32 HD1 PHE 5 HD2 PHE 5 -4.168 -10.665 1.870 33 HD2 PHE 5 HD1 PHE 5 -1.873 -14.304 1.938 34 HE1 PHE 5 HE2 PHE 5 -6.258 -11.983 1.809 35 HE2 PHE 5 HE1 PHE 5 -3.966 -15.620 1.807 36 HZ PHE 5 HZ PHE 5 -6.164 -14.464 1.770 37 H ASP 6 H ASP 6 1.009 -10.570 -0.956 38 HA ASP 6 HA ASP 6 1.986 -8.461 0.758 39 HB2 ASP 6 HB2 ASP 6 3.486 -9.749 -0.761 40 HB3 ASP 6 HB3 ASP 6 2.652 -9.054 -2.182 41 H VAL 7 H VAL 7 -0.609 -8.577 -1.710 42 HA VAL 7 HA VAL 7 -0.285 -5.842 -2.553 43 HB VAL 7 HB VAL 7 -2.804 -7.607 -2.559 44 HG11 VAL 7 HG11 VAL 7 -2.266 -4.896 -3.946 45 HG12 VAL 7 HG12 VAL 7 -3.695 -5.936 -4.210 46 HG13 VAL 7 HG13 VAL 7 -3.425 -5.193 -2.614 47 HG21 VAL 7 HG21 VAL 7 -0.964 -8.505 -4.025 48 HG22 VAL 7 HG22 VAL 7 -2.313 -7.869 -4.994 49 HG23 VAL 7 HG23 VAL 7 -0.815 -6.910 -4.815 50 H GLY 8 H GLY 8 -2.449 -7.453 -0.052 51 HA2 GLY 8 HA2 GLY 8 -3.592 -5.009 0.813 52 HA3 GLY 8 HA3 GLY 8 -3.506 -6.496 1.797 53 H ILE 9 H ILE 9 -0.388 -6.486 1.644 54 HA ILE 9 HA ILE 9 -0.096 -4.439 3.818 55 HB ILE 9 HB ILE 9 1.709 -6.819 3.232 56 HG12 ILE 9 HG12 ILE 9 -0.500 -7.800 3.650 57 HG13 ILE 9 HG13 ILE 9 0.567 -8.088 5.031 58 HG21 ILE 9 HG21 ILE 9 2.238 -6.527 5.770 59 HG22 ILE 9 HG22 ILE 9 2.872 -5.267 4.707 60 HG23 ILE 9 HG23 ILE 9 1.406 -4.950 5.674 61 HD11 ILE 9 HD11 ILE 9 -1.698 -5.991 4.892 62 HD12 ILE 9 HD12 ILE 9 -1.687 -7.513 5.825 63 HD13 ILE 9 HD13 ILE 9 -0.584 -6.188 6.286 64 H LYS 10 H LYS 10 -0.090 -3.699 0.932 65 HA LYS 10 HA LYS 10 2.557 -2.386 1.047 66 HB2 LYS 10 HB2 LYS 10 2.871 -4.477 -0.293 67 HB3 LYS 10 HB3 LYS 10 1.577 -3.952 -1.412 68 HG2 LYS 10 HG2 LYS 10 3.787 -3.553 -2.364 69 HG3 LYS 10 HG3 LYS 10 2.965 -1.998 -2.117 70 HD2 LYS 10 HD2 LYS 10 4.347 -1.435 -0.217 71 HD3 LYS 10 HD3 LYS 10 4.927 -3.105 0.001 72 HE2 LYS 10 HE2 LYS 10 5.582 -1.504 -2.536 73 HE3 LYS 10 HE3 LYS 10 6.561 -1.342 -1.055 74 HZ1 LYS 10 HZ1 LYS 10 6.124 -3.982 -2.491 75 HZ2 LYS 10 HZ2 LYS 10 7.081 -3.712 -1.065 76 HZ3 LYS 10 HZ3 LYS 10 7.537 -2.989 -2.578 77 H LEU 11 H LEU 11 -0.530 -2.617 -1.004 78 HA LEU 11 HA LEU 11 -0.631 -0.076 -1.984 79 HB2 LEU 11 HB2 LEU 11 -2.793 -1.575 -0.384 80 HB3 LEU 11 HB3 LEU 11 -3.144 -0.031 -1.192 81 HG LEU 11 HG LEU 11 -2.181 -2.520 -2.722 82 HD11 LEU 11 HD11 LEU 11 -4.388 -2.959 -1.632 83 HD12 LEU 11 HD12 LEU 11 -4.575 -2.801 -3.397 84 HD13 LEU 11 HD13 LEU 11 -5.049 -1.451 -2.326 85 HD21 LEU 11 HD21 LEU 11 -3.112 -1.269 -4.712 86 HD22 LEU 11 HD22 LEU 11 -1.756 -0.397 -3.976 87 HD23 LEU 11 HD23 LEU 11 -3.431 0.143 -3.670 88 H SER 12 H SER 12 -1.237 -0.897 1.562 89 HA SER 12 HA SER 12 -1.833 1.813 2.232 90 HB2 SER 12 HB2 SER 12 -2.296 -0.027 3.836 91 HB3 SER 12 HB3 SER 12 -0.541 -0.349 4.002 92 HG SER 12 HG SER 12 -1.346 1.143 5.679 93 H GLY 13 H GLY 13 1.345 -0.035 2.389 94 HA2 GLY 13 HA2 GLY 13 2.879 2.062 3.417 95 HA3 GLY 13 HA3 GLY 13 3.517 0.810 2.317 96 H VAL 14 H VAL 14 1.920 1.454 -0.030 97 HA VAL 14 HA VAL 14 3.654 3.656 -0.936 98 HB VAL 14 HB VAL 14 1.643 1.922 -2.476 99 HG11 VAL 14 HG11 VAL 14 2.020 4.066 -3.666 100 HG12 VAL 14 HG12 VAL 14 3.792 3.888 -3.487 101 HG13 VAL 14 HG13 VAL 14 2.870 2.751 -4.513 102 HG21 VAL 14 HG21 VAL 14 3.700 0.731 -3.299 103 HG22 VAL 14 HG22 VAL 14 4.732 1.750 -2.260 104 HG23 VAL 14 HG23 VAL 14 3.585 0.598 -1.531 105 H GLN 15 H GLN 15 0.129 3.171 -0.211 106 HA GLN 15 HA GLN 15 -0.825 5.346 -1.662 107 HB2 GLN 15 HB2 GLN 15 -2.347 3.754 -0.552 108 HB3 GLN 15 HB3 GLN 15 -1.826 4.303 1.067 109 HG2 GLN 15 HG2 GLN 15 -2.878 6.509 0.718 110 HG3 GLN 15 HG3 GLN 15 -3.080 6.194 -1.020 111 HE21 GLN 15 HE21 GLN 15 -4.458 5.431 2.246 112 HE22 GLN 15 HE22 GLN 15 -5.877 4.688 1.604 113 H TYR 16 H TYR 16 0.687 5.327 1.642 114 HA TYR 16 HA TYR 16 -0.090 8.068 2.131 115 HB2 TYR 16 HB2 TYR 16 0.818 6.092 3.807 116 HB3 TYR 16 HB3 TYR 16 2.355 6.936 3.550 117 HD1 TYR 16 HD1 TYR 16 -1.296 7.446 4.349 118 HD2 TYR 16 HD2 TYR 16 2.696 8.915 5.005 119 HE1 TYR 16 HE1 TYR 16 -2.141 8.970 6.101 120 HE2 TYR 16 HE2 TYR 16 1.840 10.491 6.690 121 HH TYR 16 HH TYR 16 -0.078 11.296 7.857 122 H GLN 17 H GLN 17 1.906 9.730 2.698 123 HA GLN 17 HA GLN 17 3.635 10.998 1.882 124 HB2 GLN 17 HB2 GLN 17 4.801 8.758 2.255 125 HB3 GLN 17 HB3 GLN 17 4.650 8.419 0.527 126 HG2 GLN 17 HG2 GLN 17 6.468 9.740 0.007 127 HG3 GLN 17 HG3 GLN 17 5.809 11.126 0.880 128 HE21 GLN 17 HE21 GLN 17 8.543 9.105 0.945 129 HE22 GLN 17 HE22 GLN 17 8.909 9.299 2.615 130 H GLN 18 H GLN 18 1.297 11.389 0.648 131 HA GLN 18 HA GLN 18 1.743 12.506 -1.821 132 HB2 GLN 18 HB2 GLN 18 1.571 9.510 -2.075 133 HB3 GLN 18 HB3 GLN 18 0.358 10.327 -3.067 134 HG2 GLN 18 HG2 GLN 18 1.952 11.545 -4.354 135 HG3 GLN 18 HG3 GLN 18 3.293 11.195 -3.247 136 HE21 GLN 18 HE21 GLN 18 4.184 10.584 -5.563 137 HE22 GLN 18 HE22 GLN 18 4.011 8.916 -5.964 138 H HIS 19 H HIS 19 -0.600 10.058 -0.468 139 HA HIS 19 HA HIS 19 -2.833 11.667 -1.411 140 HB2 HIS 19 HB2 HIS 19 -2.695 9.087 -1.000 141 HB3 HIS 19 HB3 HIS 19 -3.142 9.452 0.684 142 HD1 HIS 19 HD1 HIS 19 -4.814 7.906 -1.519 143 HD2 HIS 19 HD2 HIS 19 -5.340 11.923 -0.392 144 HE1 HIS 19 HE1 HIS 19 -7.170 8.486 -2.165 145 H SER 20 H SER 20 -1.304 10.958 1.847 146 HA SER 20 HA SER 20 -2.953 12.583 3.397 147 HB2 SER 20 HB2 SER 20 -1.131 11.207 4.378 148 HB3 SER 20 HB3 SER 20 0.106 12.250 3.631 149 HG SER 20 HG SER 20 -1.774 13.153 5.615 150 H GLN 21 H GLN 21 -0.089 13.584 1.344 151 HA GLN 21 HA GLN 21 0.043 16.209 2.310 152 HB2 GLN 21 HB2 GLN 21 1.664 15.104 0.639 153 HB3 GLN 21 HB3 GLN 21 0.473 15.432 -0.635 154 HG2 GLN 21 HG2 GLN 21 0.810 17.964 0.720 155 HG3 GLN 21 HG3 GLN 21 2.440 17.283 0.670 156 HE21 GLN 21 HE21 GLN 21 -0.458 18.085 -1.396 157 HE22 GLN 21 HE22 GLN 21 0.462 18.353 -2.827 158 H ALA 22 H ALA 22 -2.011 14.789 -0.368 159 HA ALA 22 HA ALA 22 -3.200 17.269 -1.113 160 HB1 ALA 22 HB1 ALA 22 -4.448 14.454 -1.262 161 HB2 ALA 22 HB2 ALA 22 -5.002 15.896 -2.159 162 HB3 ALA 22 HB3 ALA 22 -3.397 15.191 -2.510 163 H LEU 23 H LEU 23 -4.013 14.920 1.542 164 HA LEU 23 HA LEU 23 -6.646 15.793 1.931 165 HB2 LEU 23 HB2 LEU 23 -5.357 13.835 3.114 166 HB3 LEU 23 HB3 LEU 23 -4.836 15.057 4.293 167 HG LEU 23 HG LEU 23 -6.722 13.804 5.160 168 HD11 LEU 23 HD11 LEU 23 -6.700 16.249 5.724 169 HD12 LEU 23 HD12 LEU 23 -8.345 15.551 5.742 170 HD13 LEU 23 HD13 LEU 23 -7.834 16.568 4.374 171 HD21 LEU 23 HD21 LEU 23 -7.683 13.068 2.921 172 HD22 LEU 23 HD22 LEU 23 -8.502 14.655 2.794 173 HD23 LEU 23 HD23 LEU 23 -8.901 13.554 4.134 Start of MODEL 4 1 H1 PHE 1 H1 PHE 1 10.242 -10.863 0.858 2 HA PHE 1 HA PHE 1 9.460 -13.094 1.487 3 HB2 PHE 1 HB2 PHE 1 8.767 -12.120 3.775 4 HB3 PHE 1 HB3 PHE 1 7.300 -11.488 2.999 5 HD1 PHE 1 HD1 PHE 1 9.288 -14.728 3.260 6 HD2 PHE 1 HD2 PHE 1 5.376 -12.930 3.326 7 HE1 PHE 1 HE1 PHE 1 8.282 -16.935 3.718 8 HE2 PHE 1 HE2 PHE 1 4.389 -15.129 3.907 9 HZ PHE 1 HZ PHE 1 5.828 -17.142 4.052 10 H ASN 2 H ASN 2 8.020 -14.100 -0.145 11 HA ASN 2 HA ASN 2 6.565 -12.066 -1.846 12 HB2 ASN 2 HB2 ASN 2 7.972 -14.682 -2.625 13 HB3 ASN 2 HB3 ASN 2 7.004 -13.649 -3.702 14 HD21 ASN 2 HD21 ASN 2 10.050 -13.703 -1.670 15 HD22 ASN 2 HD22 ASN 2 10.779 -12.391 -2.517 16 H ALA 3 H ALA 3 4.757 -12.386 -0.205 17 HA ALA 3 HA ALA 3 3.456 -15.058 -0.424 18 HB1 ALA 3 HB1 ALA 3 1.973 -14.142 1.421 19 HB2 ALA 3 HB2 ALA 3 3.701 -13.997 1.809 20 HB3 ALA 3 HB3 ALA 3 2.782 -12.563 1.270 21 HA PRO 4 HA PRO 4 0.532 -13.194 -3.359 22 HB2 PRO 4 HB2 PRO 4 -1.850 -14.539 -2.813 23 HB3 PRO 4 HB3 PRO 4 -0.436 -15.376 -3.527 24 HG2 PRO 4 HG2 PRO 4 -1.136 -15.233 -0.545 25 HG3 PRO 4 HG3 PRO 4 -0.908 -16.722 -1.508 26 HD2 PRO 4 HD2 PRO 4 1.184 -15.730 -0.073 27 HD3 PRO 4 HD3 PRO 4 1.513 -16.238 -1.767 28 H PHE 5 H PHE 5 0.003 -13.053 0.219 29 HA PHE 5 HA PHE 5 -2.151 -11.065 -0.143 30 HB2 PHE 5 HB2 PHE 5 -1.887 -12.931 1.770 31 HB3 PHE 5 HB3 PHE 5 -0.830 -11.728 2.529 32 HD1 PHE 5 HD2 PHE 5 -4.209 -12.338 1.003 33 HD2 PHE 5 HD1 PHE 5 -1.968 -9.813 3.672 34 HE1 PHE 5 HE2 PHE 5 -6.314 -11.313 1.798 35 HE2 PHE 5 HE1 PHE 5 -4.075 -8.773 4.450 36 HZ PHE 5 HZ PHE 5 -6.254 -9.536 3.533 37 H ASP 6 H ASP 6 1.072 -10.708 -0.835 38 HA ASP 6 HA ASP 6 1.854 -8.613 0.912 39 HB2 ASP 6 HB2 ASP 6 3.432 -9.772 -0.682 40 HB3 ASP 6 HB3 ASP 6 2.567 -9.031 -2.056 41 H VAL 7 H VAL 7 -0.526 -8.619 -1.791 42 HA VAL 7 HA VAL 7 -0.230 -5.890 -2.502 43 HB VAL 7 HB VAL 7 -2.798 -7.586 -2.528 44 HG11 VAL 7 HG11 VAL 7 -2.179 -4.891 -3.910 45 HG12 VAL 7 HG12 VAL 7 -3.650 -5.870 -4.171 46 HG13 VAL 7 HG13 VAL 7 -3.347 -5.144 -2.579 47 HG21 VAL 7 HG21 VAL 7 -1.040 -8.561 -4.037 48 HG22 VAL 7 HG22 VAL 7 -2.325 -7.798 -4.991 49 HG23 VAL 7 HG23 VAL 7 -0.765 -6.955 -4.765 50 H GLY 8 H GLY 8 -2.397 -7.475 0.010 51 HA2 GLY 8 HA2 GLY 8 -3.509 -4.996 0.876 52 HA3 GLY 8 HA3 GLY 8 -3.475 -6.497 1.834 53 H ILE 9 H ILE 9 -0.239 -6.354 1.510 54 HA ILE 9 HA ILE 9 0.029 -4.435 3.813 55 HB ILE 9 HB ILE 9 1.900 -6.749 3.159 56 HG12 ILE 9 HG12 ILE 9 -0.584 -6.942 4.970 57 HG13 ILE 9 HG13 ILE 9 -0.356 -7.784 3.421 58 HG21 ILE 9 HG21 ILE 9 1.250 -5.415 5.871 59 HG22 ILE 9 HG22 ILE 9 2.654 -6.453 5.486 60 HG23 ILE 9 HG23 ILE 9 2.548 -4.819 4.810 61 HD11 ILE 9 HD11 ILE 9 1.256 -8.310 5.976 62 HD12 ILE 9 HD12 ILE 9 0.127 -9.406 5.153 63 HD13 ILE 9 HD13 ILE 9 1.668 -8.975 4.363 64 H LYS 10 H LYS 10 -0.067 -3.314 1.271 65 HA LYS 10 HA LYS 10 2.662 -2.328 0.981 66 HB2 LYS 10 HB2 LYS 10 2.810 -4.531 -0.118 67 HB3 LYS 10 HB3 LYS 10 1.523 -4.115 -1.268 68 HG2 LYS 10 HG2 LYS 10 4.035 -2.345 -1.073 69 HG3 LYS 10 HG3 LYS 10 4.137 -3.933 -1.867 70 HD2 LYS 10 HD2 LYS 10 2.264 -3.297 -3.449 71 HD3 LYS 10 HD3 LYS 10 2.238 -1.678 -2.698 72 HE2 LYS 10 HE2 LYS 10 3.536 -1.526 -4.746 73 HE3 LYS 10 HE3 LYS 10 4.705 -1.417 -3.399 74 HZ1 LYS 10 HZ1 LYS 10 5.479 -2.846 -5.265 75 HZ2 LYS 10 HZ2 LYS 10 4.131 -3.929 -5.001 76 HZ3 LYS 10 HZ3 LYS 10 5.398 -3.744 -3.817 77 H LEU 11 H LEU 11 -0.495 -2.644 -0.933 78 HA LEU 11 HA LEU 11 -0.616 -0.128 -2.032 79 HB2 LEU 11 HB2 LEU 11 -2.729 -1.605 -0.347 80 HB3 LEU 11 HB3 LEU 11 -3.138 -0.073 -1.149 81 HG LEU 11 HG LEU 11 -2.172 -2.530 -2.707 82 HD11 LEU 11 HD11 LEU 11 -4.319 -3.045 -1.529 83 HD12 LEU 11 HD12 LEU 11 -4.610 -2.879 -3.283 84 HD13 LEU 11 HD13 LEU 11 -5.050 -1.548 -2.176 85 HD21 LEU 11 HD21 LEU 11 -1.895 -0.357 -3.965 86 HD22 LEU 11 HD22 LEU 11 -3.584 0.087 -3.593 87 HD23 LEU 11 HD23 LEU 11 -3.232 -1.294 -4.665 88 H SER 12 H SER 12 -1.207 -0.878 1.525 89 HA SER 12 HA SER 12 -1.879 1.824 2.130 90 HB2 SER 12 HB2 SER 12 -2.364 -0.037 3.688 91 HB3 SER 12 HB3 SER 12 -0.611 -0.269 3.992 92 HG SER 12 HG SER 12 -1.615 1.199 5.587 93 H GLY 13 H GLY 13 1.336 0.036 2.367 94 HA2 GLY 13 HA2 GLY 13 2.794 2.171 3.451 95 HA3 GLY 13 HA3 GLY 13 3.494 0.933 2.376 96 H VAL 14 H VAL 14 1.922 1.500 -0.025 97 HA VAL 14 HA VAL 14 3.641 3.697 -0.943 98 HB VAL 14 HB VAL 14 1.542 2.017 -2.434 99 HG11 VAL 14 HG11 VAL 14 2.702 2.862 -4.520 100 HG12 VAL 14 HG12 VAL 14 1.931 4.187 -3.619 101 HG13 VAL 14 HG13 VAL 14 3.701 3.945 -3.507 102 HG21 VAL 14 HG21 VAL 14 3.541 0.818 -3.377 103 HG22 VAL 14 HG22 VAL 14 4.627 1.780 -2.337 104 HG23 VAL 14 HG23 VAL 14 3.486 0.617 -1.611 105 H GLN 15 H GLN 15 0.101 3.204 -0.310 106 HA GLN 15 HA GLN 15 -0.918 5.400 -1.631 107 HB2 GLN 15 HB2 GLN 15 -2.348 3.797 -0.420 108 HB3 GLN 15 HB3 GLN 15 -1.700 4.343 1.153 109 HG2 GLN 15 HG2 GLN 15 -2.743 6.586 0.843 110 HG3 GLN 15 HG3 GLN 15 -3.286 6.137 -0.800 111 HE21 GLN 15 HE21 GLN 15 -5.331 7.015 0.625 112 HE22 GLN 15 HE22 GLN 15 -6.271 5.731 1.293 113 H TYR 16 H TYR 16 0.713 5.414 1.627 114 HA TYR 16 HA TYR 16 -0.002 8.212 2.033 115 HB2 TYR 16 HB2 TYR 16 0.831 6.199 3.776 116 HB3 TYR 16 HB3 TYR 16 2.353 7.071 3.573 117 HD1 TYR 16 HD2 TYR 16 -1.347 7.558 4.138 118 HD2 TYR 16 HD1 TYR 16 2.587 9.034 5.079 119 HE1 TYR 16 HE2 TYR 16 -2.313 9.053 5.854 120 HE2 TYR 16 HE1 TYR 16 1.616 10.561 6.746 121 HH TYR 16 HH TYR 16 -0.355 11.176 7.953 122 H GLN 17 H GLN 17 2.170 9.728 2.658 123 HA GLN 17 HA GLN 17 3.933 10.912 1.714 124 HB2 GLN 17 HB2 GLN 17 4.697 8.186 0.534 125 HB3 GLN 17 HB3 GLN 17 5.774 9.582 0.687 126 HG2 GLN 17 HG2 GLN 17 5.987 9.333 3.053 127 HG3 GLN 17 HG3 GLN 17 4.409 8.555 3.237 128 HE21 GLN 17 HE21 GLN 17 7.768 7.884 1.977 129 HE22 GLN 17 HE22 GLN 17 7.618 6.178 2.206 130 H GLN 18 H GLN 18 1.416 11.076 0.459 131 HA GLN 18 HA GLN 18 1.999 12.267 -1.983 132 HB2 GLN 18 HB2 GLN 18 2.622 10.133 -3.030 133 HB3 GLN 18 HB3 GLN 18 1.178 9.320 -2.393 134 HG2 GLN 18 HG2 GLN 18 -0.281 10.685 -3.884 135 HG3 GLN 18 HG3 GLN 18 1.106 11.689 -4.374 136 HE21 GLN 18 HE21 GLN 18 3.004 10.477 -5.510 137 HE22 GLN 18 HE22 GLN 18 2.560 9.144 -6.512 138 H HIS 19 H HIS 19 -0.499 9.863 -0.737 139 HA HIS 19 HA HIS 19 -2.695 11.576 -1.554 140 HB2 HIS 19 HB2 HIS 19 -3.066 9.162 -1.236 141 HB3 HIS 19 HB3 HIS 19 -2.580 9.252 0.477 142 HD1 HIS 19 HD1 HIS 19 -4.240 10.277 2.126 143 HD2 HIS 19 HD2 HIS 19 -5.518 10.320 -1.879 144 HE1 HIS 19 HE1 HIS 19 -6.692 10.874 2.207 145 H SER 20 H SER 20 -0.965 10.948 1.620 146 HA SER 20 HA SER 20 -2.538 12.527 3.260 147 HB2 SER 20 HB2 SER 20 -0.558 11.279 4.106 148 HB3 SER 20 HB3 SER 20 0.537 12.385 3.236 149 HG SER 20 HG SER 20 -1.225 13.217 5.365 150 H GLN 21 H GLN 21 0.106 13.698 0.998 151 HA GLN 21 HA GLN 21 0.149 16.332 1.914 152 HB2 GLN 21 HB2 GLN 21 1.629 15.330 0.004 153 HB3 GLN 21 HB3 GLN 21 0.255 15.634 -1.081 154 HG2 GLN 21 HG2 GLN 21 0.393 18.146 -0.091 155 HG3 GLN 21 HG3 GLN 21 2.005 17.650 0.457 156 HE21 GLN 21 HE21 GLN 21 -0.167 18.019 -2.454 157 HE22 GLN 21 HE22 GLN 21 1.129 18.187 -3.580 158 H ALA 22 H ALA 22 -2.067 14.795 -0.575 159 HA ALA 22 HA ALA 22 -3.408 17.216 -1.206 160 HB1 ALA 22 HB1 ALA 22 -4.543 14.348 -1.317 161 HB2 ALA 22 HB2 ALA 22 -5.235 15.785 -2.125 162 HB3 ALA 22 HB3 ALA 22 -3.627 15.170 -2.616 163 H LEU 23 H LEU 23 -4.281 14.576 1.207 164 HA LEU 23 HA LEU 23 -6.254 16.527 2.403 165 HB2 LEU 23 HB2 LEU 23 -7.160 14.516 1.135 166 HB3 LEU 23 HB3 LEU 23 -6.364 13.449 2.312 167 HG LEU 23 HG LEU 23 -8.469 15.599 3.022 168 HD11 LEU 23 HD11 LEU 23 -8.891 12.576 2.530 169 HD12 LEU 23 HD12 LEU 23 -9.463 13.924 1.501 170 HD13 LEU 23 HD13 LEU 23 -10.126 13.717 3.142 171 HD21 LEU 23 HD21 LEU 23 -7.130 14.919 5.022 172 HD22 LEU 23 HD22 LEU 23 -7.396 13.188 4.634 173 HD23 LEU 23 HD23 LEU 23 -8.760 14.227 5.139 Start of MODEL 5 1 H1 PHE 1 H1 PHE 1 6.603 -14.502 -0.473 2 HA PHE 1 HA PHE 1 6.791 -11.832 -1.757 3 HB2 PHE 1 HB2 PHE 1 8.808 -14.080 -1.707 4 HB3 PHE 1 HB3 PHE 1 8.514 -13.390 -3.309 5 HD1 PHE 1 HD2 PHE 1 8.877 -12.074 0.223 6 HD2 PHE 1 HD1 PHE 1 10.038 -11.667 -3.899 7 HE1 PHE 1 HE2 PHE 1 10.240 -10.092 0.796 8 HE2 PHE 1 HE1 PHE 1 11.418 -9.712 -3.317 9 HZ PHE 1 HZ PHE 1 11.508 -8.903 -0.975 10 H ASN 2 H ASN 2 6.345 -11.813 -4.128 11 HA ASN 2 HA ASN 2 4.900 -12.374 -5.871 12 HB2 ASN 2 HB2 ASN 2 6.166 -15.114 -5.264 13 HB3 ASN 2 HB3 ASN 2 5.570 -14.541 -6.847 14 HD21 ASN 2 HD21 ASN 2 8.276 -15.495 -6.492 15 HD22 ASN 2 HD22 ASN 2 9.330 -14.143 -6.673 16 H ALA 3 H ALA 3 3.222 -12.035 -3.813 17 HA ALA 3 HA ALA 3 1.345 -14.316 -4.090 18 HB1 ALA 3 HB1 ALA 3 1.217 -14.501 -1.547 19 HB2 ALA 3 HB2 ALA 3 2.851 -14.878 -2.149 20 HB3 ALA 3 HB3 ALA 3 2.513 -13.280 -1.425 21 HA PRO 4 HA PRO 4 -1.416 -10.797 -3.898 22 HB2 PRO 4 HB2 PRO 4 -3.789 -11.897 -2.976 23 HB3 PRO 4 HB3 PRO 4 -3.092 -12.341 -4.569 24 HG2 PRO 4 HG2 PRO 4 -2.700 -13.847 -1.930 25 HG3 PRO 4 HG3 PRO 4 -3.348 -14.517 -3.463 26 HD2 PRO 4 HD2 PRO 4 -0.701 -14.821 -2.885 27 HD3 PRO 4 HD3 PRO 4 -1.154 -14.310 -4.557 28 H PHE 5 H PHE 5 -0.700 -12.676 -0.872 29 HA PHE 5 HA PHE 5 -2.076 -10.950 0.903 30 HB2 PHE 5 HB2 PHE 5 0.559 -12.490 1.332 31 HB3 PHE 5 HB3 PHE 5 -0.371 -11.697 2.620 32 HD1 PHE 5 HD2 PHE 5 -2.843 -12.324 2.947 33 HD2 PHE 5 HD1 PHE 5 -0.126 -14.757 0.669 34 HE1 PHE 5 HE2 PHE 5 -4.416 -14.222 3.094 35 HE2 PHE 5 HE1 PHE 5 -1.701 -16.651 0.819 36 HZ PHE 5 HZ PHE 5 -3.854 -16.389 2.025 37 H ASP 6 H ASP 6 1.250 -10.688 -0.585 38 HA ASP 6 HA ASP 6 2.058 -8.440 0.896 39 HB2 ASP 6 HB2 ASP 6 2.655 -9.076 -2.054 40 HB3 ASP 6 HB3 ASP 6 3.506 -7.846 -1.076 41 H VAL 7 H VAL 7 -0.314 -8.594 -1.846 42 HA VAL 7 HA VAL 7 -0.186 -5.828 -2.484 43 HB VAL 7 HB VAL 7 -2.625 -7.696 -2.618 44 HG11 VAL 7 HG11 VAL 7 -3.417 -5.350 -2.539 45 HG12 VAL 7 HG12 VAL 7 -2.245 -4.875 -3.805 46 HG13 VAL 7 HG13 VAL 7 -3.591 -5.987 -4.190 47 HG21 VAL 7 HG21 VAL 7 -2.116 -7.825 -5.045 48 HG22 VAL 7 HG22 VAL 7 -0.718 -6.730 -4.845 49 HG23 VAL 7 HG23 VAL 7 -0.690 -8.363 -4.130 50 H GLY 8 H GLY 8 -2.314 -7.599 -0.066 51 HA2 GLY 8 HA2 GLY 8 -3.681 -5.313 0.825 52 HA3 GLY 8 HA3 GLY 8 -3.350 -6.739 1.841 53 H ILE 9 H ILE 9 -0.390 -6.535 1.764 54 HA ILE 9 HA ILE 9 -0.267 -4.493 3.916 55 HB ILE 9 HB ILE 9 1.806 -6.578 3.098 56 HG12 ILE 9 HG12 ILE 9 -0.180 -7.865 3.682 57 HG13 ILE 9 HG13 ILE 9 0.940 -7.943 5.043 58 HG21 ILE 9 HG21 ILE 9 1.503 -4.855 5.636 59 HG22 ILE 9 HG22 ILE 9 2.601 -6.255 5.508 60 HG23 ILE 9 HG23 ILE 9 2.841 -4.848 4.457 61 HD11 ILE 9 HD11 ILE 9 -0.452 -6.169 6.243 62 HD12 ILE 9 HD12 ILE 9 -1.611 -6.211 4.877 63 HD13 ILE 9 HD13 ILE 9 -1.352 -7.660 5.871 64 H LYS 10 H LYS 10 0.608 -4.656 0.485 65 HA LYS 10 HA LYS 10 2.732 -2.649 0.901 66 HB2 LYS 10 HB2 LYS 10 2.853 -4.557 -0.840 67 HB3 LYS 10 HB3 LYS 10 1.575 -3.703 -1.734 68 HG2 LYS 10 HG2 LYS 10 3.538 -2.915 -2.796 69 HG3 LYS 10 HG3 LYS 10 3.191 -1.623 -1.638 70 HD2 LYS 10 HD2 LYS 10 5.520 -1.939 -1.294 71 HD3 LYS 10 HD3 LYS 10 4.845 -2.972 -0.022 72 HE2 LYS 10 HE2 LYS 10 6.492 -4.361 -0.982 73 HE3 LYS 10 HE3 LYS 10 5.037 -4.931 -1.832 74 HZ1 LYS 10 HZ1 LYS 10 7.111 -2.967 -2.875 75 HZ2 LYS 10 HZ2 LYS 10 5.681 -3.433 -3.755 76 HZ3 LYS 10 HZ3 LYS 10 6.898 -4.608 -3.381 77 H LEU 11 H LEU 11 -0.635 -2.828 -0.581 78 HA LEU 11 HA LEU 11 -0.547 -0.420 -1.863 79 HB2 LEU 11 HB2 LEU 11 -2.956 -0.294 -1.859 80 HB3 LEU 11 HB3 LEU 11 -2.432 -1.982 -2.004 81 HG LEU 11 HG LEU 11 -2.822 -2.040 0.651 82 HD11 LEU 11 HD11 LEU 11 -4.823 0.174 -0.213 83 HD12 LEU 11 HD12 LEU 11 -3.427 0.479 0.837 84 HD13 LEU 11 HD13 LEU 11 -4.723 -0.599 1.394 85 HD21 LEU 11 HD21 LEU 11 -5.172 -2.798 0.274 86 HD22 LEU 11 HD22 LEU 11 -4.062 -3.447 -0.957 87 HD23 LEU 11 HD23 LEU 11 -5.142 -2.082 -1.366 88 H SER 12 H SER 12 -1.042 -0.830 1.703 89 HA SER 12 HA SER 12 -1.746 1.963 2.083 90 HB2 SER 12 HB2 SER 12 -1.071 1.324 4.539 91 HB3 SER 12 HB3 SER 12 -2.473 0.491 3.788 92 HG SER 12 HG SER 12 -0.983 -1.089 4.712 93 H GLY 13 H GLY 13 1.365 0.037 2.428 94 HA2 GLY 13 HA2 GLY 13 2.974 2.092 3.365 95 HA3 GLY 13 HA3 GLY 13 3.549 0.843 2.227 96 H VAL 14 H VAL 14 1.903 1.532 -0.061 97 HA VAL 14 HA VAL 14 3.599 3.773 -0.976 98 HB VAL 14 HB VAL 14 1.652 1.955 -2.489 99 HG11 VAL 14 HG11 VAL 14 3.668 4.035 -3.546 100 HG12 VAL 14 HG12 VAL 14 2.807 2.833 -4.547 101 HG13 VAL 14 HG13 VAL 14 1.888 4.101 -3.706 102 HG21 VAL 14 HG21 VAL 14 4.752 1.970 -2.366 103 HG22 VAL 14 HG22 VAL 14 3.720 0.793 -1.520 104 HG23 VAL 14 HG23 VAL 14 3.735 0.837 -3.300 105 H GLN 15 H GLN 15 0.082 3.210 -0.242 106 HA GLN 15 HA GLN 15 -0.937 5.375 -1.654 107 HB2 GLN 15 HB2 GLN 15 -2.358 3.737 -0.466 108 HB3 GLN 15 HB3 GLN 15 -1.818 4.361 1.113 109 HG2 GLN 15 HG2 GLN 15 -2.919 6.545 0.684 110 HG3 GLN 15 HG3 GLN 15 -3.319 6.065 -0.982 111 HE21 GLN 15 HE21 GLN 15 -4.760 4.000 -1.215 112 HE22 GLN 15 HE22 GLN 15 -5.951 3.760 0.004 113 H TYR 16 H TYR 16 0.475 5.443 1.724 114 HA TYR 16 HA TYR 16 -0.023 8.303 1.928 115 HB2 TYR 16 HB2 TYR 16 1.267 6.243 3.708 116 HB3 TYR 16 HB3 TYR 16 2.015 7.816 3.826 117 HD1 TYR 16 HD1 TYR 16 0.047 9.886 3.731 118 HD2 TYR 16 HD2 TYR 16 -0.416 5.947 5.405 119 HE1 TYR 16 HE1 TYR 16 -1.411 10.800 5.484 120 HE2 TYR 16 HE2 TYR 16 -1.877 6.873 7.153 121 HH TYR 16 HH TYR 16 -2.596 8.905 8.236 122 H GLN 17 H GLN 17 2.027 9.794 2.533 123 HA GLN 17 HA GLN 17 3.804 10.931 1.727 124 HB2 GLN 17 HB2 GLN 17 4.951 8.616 2.192 125 HB3 GLN 17 HB3 GLN 17 4.891 8.400 0.427 126 HG2 GLN 17 HG2 GLN 17 5.977 10.920 0.478 127 HG3 GLN 17 HG3 GLN 17 6.498 10.399 2.087 128 HE21 GLN 17 HE21 GLN 17 8.009 10.839 -0.682 129 HE22 GLN 17 HE22 GLN 17 8.908 9.380 -0.827 130 H GLN 18 H GLN 18 1.375 10.939 0.223 131 HA GLN 18 HA GLN 18 2.300 12.170 -2.164 132 HB2 GLN 18 HB2 GLN 18 1.527 9.231 -2.499 133 HB3 GLN 18 HB3 GLN 18 0.823 10.395 -3.649 134 HG2 GLN 18 HG2 GLN 18 3.136 11.201 -4.256 135 HG3 GLN 18 HG3 GLN 18 3.806 9.833 -3.328 136 HE21 GLN 18 HE21 GLN 18 4.789 9.270 -5.509 137 HE22 GLN 18 HE22 GLN 18 3.805 8.341 -6.577 138 H HIS 19 H HIS 19 -0.476 9.999 -1.178 139 HA HIS 19 HA HIS 19 -2.418 11.730 -2.282 140 HB2 HIS 19 HB2 HIS 19 -2.941 9.379 -1.704 141 HB3 HIS 19 HB3 HIS 19 -2.645 9.700 0.023 142 HD1 HIS 19 HD1 HIS 19 -4.788 11.607 -2.513 143 HD2 HIS 19 HD2 HIS 19 -5.017 9.601 1.176 144 HE1 HIS 19 HE1 HIS 19 -7.158 11.922 -1.715 145 H SER 20 H SER 20 -1.015 11.570 1.098 146 HA SER 20 HA SER 20 -2.664 13.555 2.229 147 HB2 SER 20 HB2 SER 20 -0.991 12.307 3.569 148 HB3 SER 20 HB3 SER 20 0.356 13.100 2.714 149 HG SER 20 HG SER 20 -0.471 15.124 3.680 150 H GLN 21 H GLN 21 0.422 13.937 0.281 151 HA GLN 21 HA GLN 21 0.465 16.756 0.597 152 HB2 GLN 21 HB2 GLN 21 2.376 15.290 -0.231 153 HB3 GLN 21 HB3 GLN 21 1.561 15.182 -1.805 154 HG2 GLN 21 HG2 GLN 21 1.763 18.035 -1.054 155 HG3 GLN 21 HG3 GLN 21 3.343 17.294 -0.795 156 HE21 GLN 21 HE21 GLN 21 0.708 17.662 -3.302 157 HE22 GLN 21 HE22 GLN 21 1.793 17.549 -4.638 158 H ALA 22 H ALA 22 -1.316 14.623 -1.753 159 HA ALA 22 HA ALA 22 -1.886 16.619 -3.651 160 HB1 ALA 22 HB1 ALA 22 -2.406 14.206 -4.029 161 HB2 ALA 22 HB2 ALA 22 -3.734 14.297 -2.832 162 HB3 ALA 22 HB3 ALA 22 -3.828 15.245 -4.342 163 H LEU 23 H LEU 23 -3.750 15.735 -0.602 164 HA LEU 23 HA LEU 23 -5.519 16.848 0.411 165 HB2 LEU 23 HB2 LEU 23 -4.348 19.367 -0.886 166 HB3 LEU 23 HB3 LEU 23 -5.411 19.304 0.530 167 HG LEU 23 HG LEU 23 -2.596 18.060 0.456 168 HD11 LEU 23 HD11 LEU 23 -1.813 20.069 1.711 169 HD12 LEU 23 HD12 LEU 23 -3.422 20.825 1.520 170 HD13 LEU 23 HD13 LEU 23 -2.402 20.503 0.087 171 HD21 LEU 23 HD21 LEU 23 -4.430 18.771 2.834 172 HD22 LEU 23 HD22 LEU 23 -2.777 18.106 2.952 173 HD23 LEU 23 HD23 LEU 23 -4.079 17.116 2.262 Start of MODEL 6 1 H1 PHE 1 H1 PHE 1 2.095 -18.774 -8.918 2 HA PHE 1 HA PHE 1 3.498 -16.152 -8.732 3 HB2 PHE 1 HB2 PHE 1 3.670 -17.263 -11.006 4 HB3 PHE 1 HB3 PHE 1 1.895 -17.270 -11.124 5 HD1 PHE 1 HD1 PHE 1 4.870 -15.004 -10.582 6 HD2 PHE 1 HD2 PHE 1 0.819 -15.259 -12.027 7 HE1 PHE 1 HE1 PHE 1 5.037 -12.698 -11.464 8 HE2 PHE 1 HE2 PHE 1 0.996 -12.959 -12.913 9 HZ PHE 1 HZ PHE 1 3.104 -11.672 -12.641 10 H ASN 2 H ASN 2 1.952 -16.508 -6.665 11 HA ASN 2 HA ASN 2 -0.505 -14.940 -7.166 12 HB2 ASN 2 HB2 ASN 2 -1.935 -16.858 -6.226 13 HB3 ASN 2 HB3 ASN 2 -1.326 -17.080 -7.886 14 HD21 ASN 2 HD21 ASN 2 -1.904 -19.444 -7.350 15 HD22 ASN 2 HD22 ASN 2 -0.650 -20.368 -6.609 16 H ALA 3 H ALA 3 0.816 -13.536 -5.714 17 HA ALA 3 HA ALA 3 0.700 -14.465 -2.832 18 HB1 ALA 3 HB1 ALA 3 3.001 -14.295 -3.713 19 HB2 ALA 3 HB2 ALA 3 2.699 -12.614 -4.236 20 HB3 ALA 3 HB3 ALA 3 2.673 -13.026 -2.494 21 HA PRO 4 HA PRO 4 -1.868 -10.573 -3.701 22 HB2 PRO 4 HB2 PRO 4 -4.293 -11.390 -2.625 23 HB3 PRO 4 HB3 PRO 4 -3.781 -11.867 -4.276 24 HG2 PRO 4 HG2 PRO 4 -3.390 -13.502 -1.718 25 HG3 PRO 4 HG3 PRO 4 -4.231 -14.033 -3.209 26 HD2 PRO 4 HD2 PRO 4 -1.619 -14.680 -2.829 27 HD3 PRO 4 HD3 PRO 4 -2.113 -14.076 -4.464 28 H PHE 5 H PHE 5 -1.164 -12.620 -0.794 29 HA PHE 5 HA PHE 5 -2.036 -10.786 1.178 30 HB2 PHE 5 HB2 PHE 5 0.363 -12.727 1.105 31 HB3 PHE 5 HB3 PHE 5 0.092 -11.643 2.482 32 HD1 PHE 5 HD2 PHE 5 -1.883 -11.790 3.918 33 HD2 PHE 5 HD1 PHE 5 -1.300 -14.612 0.714 34 HE1 PHE 5 HE2 PHE 5 -3.614 -13.257 4.895 35 HE2 PHE 5 HE1 PHE 5 -3.077 -16.047 1.666 36 HZ PHE 5 HZ PHE 5 -4.234 -15.380 3.761 37 H ASP 6 H ASP 6 1.065 -10.822 -0.773 38 HA ASP 6 HA ASP 6 2.214 -8.668 0.645 39 HB2 ASP 6 HB2 ASP 6 3.456 -10.094 -1.025 40 HB3 ASP 6 HB3 ASP 6 2.568 -9.289 -2.347 41 H VAL 7 H VAL 7 -0.421 -8.601 -1.815 42 HA VAL 7 HA VAL 7 -0.028 -5.807 -2.455 43 HB VAL 7 HB VAL 7 -2.556 -7.534 -2.696 44 HG11 VAL 7 HG11 VAL 7 -1.942 -4.735 -3.847 45 HG12 VAL 7 HG12 VAL 7 -3.359 -5.738 -4.269 46 HG13 VAL 7 HG13 VAL 7 -3.175 -5.120 -2.612 47 HG21 VAL 7 HG21 VAL 7 -1.962 -7.664 -5.111 48 HG22 VAL 7 HG22 VAL 7 -0.493 -6.686 -4.827 49 HG23 VAL 7 HG23 VAL 7 -0.625 -8.328 -4.144 50 H GLY 8 H GLY 8 -2.283 -7.569 -0.136 51 HA2 GLY 8 HA2 GLY 8 -3.620 -5.292 0.770 52 HA3 GLY 8 HA3 GLY 8 -3.319 -6.728 1.780 53 H ILE 9 H ILE 9 -0.335 -6.490 1.743 54 HA ILE 9 HA ILE 9 -0.285 -4.507 3.959 55 HB ILE 9 HB ILE 9 1.804 -6.565 3.117 56 HG12 ILE 9 HG12 ILE 9 -0.201 -7.852 3.658 57 HG13 ILE 9 HG13 ILE 9 0.919 -7.972 5.020 58 HG21 ILE 9 HG21 ILE 9 2.589 -6.301 5.528 59 HG22 ILE 9 HG22 ILE 9 2.831 -4.860 4.524 60 HG23 ILE 9 HG23 ILE 9 1.488 -4.908 5.698 61 HD11 ILE 9 HD11 ILE 9 -1.626 -6.226 4.890 62 HD12 ILE 9 HD12 ILE 9 -1.377 -7.703 5.843 63 HD13 ILE 9 HD13 ILE 9 -0.473 -6.227 6.263 64 H LYS 10 H LYS 10 0.629 -4.542 0.549 65 HA LYS 10 HA LYS 10 2.629 -2.388 1.072 66 HB2 LYS 10 HB2 LYS 10 1.788 -3.909 -1.452 67 HB3 LYS 10 HB3 LYS 10 2.930 -2.549 -1.469 68 HG2 LYS 10 HG2 LYS 10 3.406 -5.050 0.273 69 HG3 LYS 10 HG3 LYS 10 3.961 -4.910 -1.419 70 HD2 LYS 10 HD2 LYS 10 5.284 -2.840 -0.802 71 HD3 LYS 10 HD3 LYS 10 4.827 -3.071 0.908 72 HE2 LYS 10 HE2 LYS 10 5.927 -5.313 0.919 73 HE3 LYS 10 HE3 LYS 10 6.384 -5.103 -0.796 74 HZ1 LYS 10 HZ1 LYS 10 7.279 -3.323 1.499 75 HZ2 LYS 10 HZ2 LYS 10 7.711 -3.108 -0.179 76 HZ3 LYS 10 HZ3 LYS 10 8.249 -4.518 0.691 77 H LEU 11 H LEU 11 -0.671 -2.773 -0.529 78 HA LEU 11 HA LEU 11 -0.626 -0.335 -1.815 79 HB2 LEU 11 HB2 LEU 11 -3.049 -0.253 -1.782 80 HB3 LEU 11 HB3 LEU 11 -2.497 -1.931 -1.966 81 HG LEU 11 HG LEU 11 -2.840 -2.031 0.698 82 HD11 LEU 11 HD11 LEU 11 -4.937 0.129 -0.047 83 HD12 LEU 11 HD12 LEU 11 -3.467 0.529 0.857 84 HD13 LEU 11 HD13 LEU 11 -4.646 -0.599 1.559 85 HD21 LEU 11 HD21 LEU 11 -5.194 -2.795 0.367 86 HD22 LEU 11 HD22 LEU 11 -4.110 -3.426 -0.900 87 HD23 LEU 11 HD23 LEU 11 -5.206 -2.063 -1.267 88 H SER 12 H SER 12 -1.040 -0.881 1.752 89 HA SER 12 HA SER 12 -1.794 1.857 2.263 90 HB2 SER 12 HB2 SER 12 -2.236 0.067 3.914 91 HB3 SER 12 HB3 SER 12 -0.478 -0.214 4.119 92 HG SER 12 HG SER 12 -1.328 1.315 5.730 93 H GLY 13 H GLY 13 1.395 0.033 2.440 94 HA2 GLY 13 HA2 GLY 13 2.933 2.154 3.386 95 HA3 GLY 13 HA3 GLY 13 3.557 0.886 2.296 96 H VAL 14 H VAL 14 1.836 1.513 -0.024 97 HA VAL 14 HA VAL 14 3.596 3.671 -1.000 98 HB VAL 14 HB VAL 14 1.570 1.937 -2.499 99 HG11 VAL 14 HG11 VAL 14 2.804 2.744 -4.547 100 HG12 VAL 14 HG12 VAL 14 2.010 4.091 -3.693 101 HG13 VAL 14 HG13 VAL 14 3.773 3.846 -3.530 102 HG21 VAL 14 HG21 VAL 14 3.482 0.581 -1.539 103 HG22 VAL 14 HG22 VAL 14 3.628 0.715 -3.305 104 HG23 VAL 14 HG23 VAL 14 4.651 1.725 -2.247 105 H GLN 15 H GLN 15 -0.009 3.126 -0.584 106 HA GLN 15 HA GLN 15 -0.979 5.415 -1.726 107 HB2 GLN 15 HB2 GLN 15 -1.719 4.003 0.884 108 HB3 GLN 15 HB3 GLN 15 -2.484 5.566 0.579 109 HG2 GLN 15 HG2 GLN 15 -2.610 3.273 -1.449 110 HG3 GLN 15 HG3 GLN 15 -3.858 3.607 -0.218 111 HE21 GLN 15 HE21 GLN 15 -4.873 3.663 -2.707 112 HE22 GLN 15 HE22 GLN 15 -5.106 5.286 -3.247 113 H TYR 16 H TYR 16 0.572 5.292 1.572 114 HA TYR 16 HA TYR 16 -0.124 8.030 2.061 115 HB2 TYR 16 HB2 TYR 16 0.925 6.010 3.719 116 HB3 TYR 16 HB3 TYR 16 2.338 7.056 3.519 117 HD1 TYR 16 HD1 TYR 16 -1.370 7.089 4.182 118 HD2 TYR 16 HD2 TYR 16 2.382 9.034 5.009 119 HE1 TYR 16 HE1 TYR 16 -2.473 8.470 5.897 120 HE2 TYR 16 HE2 TYR 16 1.268 10.428 6.723 121 HH TYR 16 HH TYR 16 -2.125 10.002 7.712 122 H GLN 17 H GLN 17 1.746 9.745 2.614 123 HA GLN 17 HA GLN 17 3.385 11.110 1.742 124 HB2 GLN 17 HB2 GLN 17 4.612 9.015 2.456 125 HB3 GLN 17 HB3 GLN 17 4.665 8.469 0.765 126 HG2 GLN 17 HG2 GLN 17 6.072 10.332 0.083 127 HG3 GLN 17 HG3 GLN 17 5.777 11.226 1.595 128 HE21 GLN 17 HE21 GLN 17 6.442 10.077 3.733 129 HE22 GLN 17 HE22 GLN 17 7.910 9.177 3.670 130 H GLN 18 H GLN 18 1.235 11.411 0.449 131 HA GLN 18 HA GLN 18 1.608 12.349 -2.039 132 HB2 GLN 18 HB2 GLN 18 1.481 9.340 -2.227 133 HB3 GLN 18 HB3 GLN 18 0.361 10.164 -3.320 134 HG2 GLN 18 HG2 GLN 18 2.051 11.332 -4.515 135 HG3 GLN 18 HG3 GLN 18 3.289 11.069 -3.279 136 HE21 GLN 18 HE21 GLN 18 4.646 10.276 -5.147 137 HE22 GLN 18 HE22 GLN 18 4.439 8.635 -5.635 138 H HIS 19 H HIS 19 -0.691 9.923 -0.507 139 HA HIS 19 HA HIS 19 -2.881 11.907 -1.110 140 HB2 HIS 19 HB2 HIS 19 -2.731 9.306 -1.910 141 HB3 HIS 19 HB3 HIS 19 -3.506 9.047 -0.340 142 HD1 HIS 19 HD1 HIS 19 -4.354 9.436 -3.690 143 HD2 HIS 19 HD2 HIS 19 -5.775 11.231 -0.157 144 HE1 HIS 19 HE1 HIS 19 -6.646 10.327 -4.242 145 H SER 20 H SER 20 -0.927 12.147 1.179 146 HA SER 20 HA SER 20 -2.703 11.501 3.491 147 HB2 SER 20 HB2 SER 20 -0.330 10.890 3.684 148 HB3 SER 20 HB3 SER 20 0.189 12.573 3.414 149 HG SER 20 HG SER 20 -1.023 13.090 5.407 150 H GLN 21 H GLN 21 -0.861 14.362 2.036 151 HA GLN 21 HA GLN 21 -1.939 16.329 3.585 152 HB2 GLN 21 HB2 GLN 21 -1.762 17.912 1.685 153 HB3 GLN 21 HB3 GLN 21 -0.313 16.881 1.826 154 HG2 GLN 21 HG2 GLN 21 -1.040 15.486 -0.096 155 HG3 GLN 21 HG3 GLN 21 -2.577 16.374 -0.210 156 HE21 GLN 21 HE21 GLN 21 -2.527 18.771 -0.700 157 HE22 GLN 21 HE22 GLN 21 -1.228 19.334 -1.686 158 H ALA 22 H ALA 22 -3.714 14.594 0.915 159 HA ALA 22 HA ALA 22 -5.917 16.547 1.113 160 HB1 ALA 22 HB1 ALA 22 -7.041 15.126 -0.574 161 HB2 ALA 22 HB2 ALA 22 -5.376 15.550 -1.083 162 HB3 ALA 22 HB3 ALA 22 -5.733 13.911 -0.462 163 H LEU 23 H LEU 23 -5.423 12.972 1.832 164 HA LEU 23 HA LEU 23 -6.652 11.563 3.147 165 HB2 LEU 23 HB2 LEU 23 -5.864 13.602 4.820 166 HB3 LEU 23 HB3 LEU 23 -7.614 13.899 4.867 167 HG LEU 23 HG LEU 23 -7.817 11.321 5.443 168 HD11 LEU 23 HD11 LEU 23 -5.816 10.336 6.585 169 HD12 LEU 23 HD12 LEU 23 -4.852 11.797 6.224 170 HD13 LEU 23 HD13 LEU 23 -5.380 10.721 4.903 171 HD21 LEU 23 HD21 LEU 23 -8.324 13.101 7.096 172 HD22 LEU 23 HD22 LEU 23 -6.585 13.290 7.473 173 HD23 LEU 23 HD23 LEU 23 -7.438 11.771 7.887 Start of MODEL 7 1 H1 PHE 1 H1 PHE 1 10.626 -11.510 -5.649 2 HA PHE 1 HA PHE 1 8.005 -12.556 -6.560 3 HB2 PHE 1 HB2 PHE 1 8.460 -14.714 -5.373 4 HB3 PHE 1 HB3 PHE 1 9.650 -14.422 -6.656 5 HD1 PHE 1 HD1 PHE 1 9.111 -14.481 -2.970 6 HD2 PHE 1 HD2 PHE 1 12.005 -13.869 -6.095 7 HE1 PHE 1 HE1 PHE 1 10.940 -14.631 -1.312 8 HE2 PHE 1 HE2 PHE 1 13.827 -14.001 -4.431 9 HZ PHE 1 HZ PHE 1 13.301 -14.387 -2.037 10 H ASN 2 H ASN 2 6.459 -13.020 -4.692 11 HA ASN 2 HA ASN 2 7.206 -12.102 -2.043 12 HB2 ASN 2 HB2 ASN 2 5.591 -10.064 -2.133 13 HB3 ASN 2 HB3 ASN 2 7.117 -9.875 -3.004 14 HD21 ASN 2 HD21 ASN 2 3.648 -10.958 -3.618 15 HD22 ASN 2 HD22 ASN 2 3.634 -10.324 -5.218 16 H ALA 3 H ALA 3 5.126 -11.898 -0.593 17 HA ALA 3 HA ALA 3 3.918 -14.467 -0.930 18 HB1 ALA 3 HB1 ALA 3 2.684 -12.426 0.980 19 HB2 ALA 3 HB2 ALA 3 2.997 -14.162 1.257 20 HB3 ALA 3 HB3 ALA 3 4.341 -13.021 1.293 21 HA PRO 4 HA PRO 4 0.338 -13.152 -3.344 22 HB2 PRO 4 HB2 PRO 4 -1.755 -14.739 -2.396 23 HB3 PRO 4 HB3 PRO 4 -0.376 -15.383 -3.349 24 HG2 PRO 4 HG2 PRO 4 -0.640 -15.361 -0.317 25 HG3 PRO 4 HG3 PRO 4 -0.293 -16.771 -1.361 26 HD2 PRO 4 HD2 PRO 4 1.740 -15.461 -0.137 27 HD3 PRO 4 HD3 PRO 4 1.958 -15.928 -1.860 28 H PHE 5 H PHE 5 0.042 -12.961 0.291 29 HA PHE 5 HA PHE 5 -2.037 -10.827 -0.036 30 HB2 PHE 5 HB2 PHE 5 -0.916 -12.279 2.397 31 HB3 PHE 5 HB3 PHE 5 -1.765 -10.736 2.550 32 HD1 PHE 5 HD1 PHE 5 -2.235 -14.089 0.884 33 HD2 PHE 5 HD2 PHE 5 -4.123 -10.732 2.792 34 HE1 PHE 5 HE1 PHE 5 -4.412 -15.253 0.770 35 HE2 PHE 5 HE2 PHE 5 -6.282 -11.923 2.741 36 HZ PHE 5 HZ PHE 5 -6.441 -14.182 1.725 37 H ASP 6 H ASP 6 0.998 -10.602 -1.024 38 HA ASP 6 HA ASP 6 2.012 -8.572 0.759 39 HB2 ASP 6 HB2 ASP 6 3.429 -9.892 -0.827 40 HB3 ASP 6 HB3 ASP 6 2.667 -9.038 -2.202 41 H VAL 7 H VAL 7 -0.529 -8.570 -1.771 42 HA VAL 7 HA VAL 7 -0.215 -5.799 -2.479 43 HB VAL 7 HB VAL 7 -2.707 -7.610 -2.604 44 HG11 VAL 7 HG11 VAL 7 -3.418 -5.241 -2.541 45 HG12 VAL 7 HG12 VAL 7 -2.240 -4.816 -3.821 46 HG13 VAL 7 HG13 VAL 7 -3.623 -5.890 -4.183 47 HG21 VAL 7 HG21 VAL 7 -0.820 -8.367 -4.092 48 HG22 VAL 7 HG22 VAL 7 -2.194 -7.746 -5.035 49 HG23 VAL 7 HG23 VAL 7 -0.735 -6.736 -4.816 50 H GLY 8 H GLY 8 -2.399 -7.533 -0.085 51 HA2 GLY 8 HA2 GLY 8 -3.631 -5.168 0.837 52 HA3 GLY 8 HA3 GLY 8 -3.486 -6.668 1.786 53 H ILE 9 H ILE 9 -0.341 -6.426 1.577 54 HA ILE 9 HA ILE 9 -0.176 -4.510 3.885 55 HB ILE 9 HB ILE 9 1.769 -6.702 3.165 56 HG12 ILE 9 HG12 ILE 9 -0.646 -7.024 5.081 57 HG13 ILE 9 HG13 ILE 9 -0.490 -7.792 3.492 58 HG21 ILE 9 HG21 ILE 9 1.268 -5.819 6.058 59 HG22 ILE 9 HG22 ILE 9 2.779 -6.328 5.256 60 HG23 ILE 9 HG23 ILE 9 2.134 -4.686 5.019 61 HD11 ILE 9 HD11 ILE 9 0.121 -9.449 5.131 62 HD12 ILE 9 HD12 ILE 9 1.618 -8.966 4.279 63 HD13 ILE 9 HD13 ILE 9 1.283 -8.360 5.932 64 H LYS 10 H LYS 10 -0.134 -3.718 0.960 65 HA LYS 10 HA LYS 10 2.486 -2.331 1.095 66 HB2 LYS 10 HB2 LYS 10 2.964 -4.360 -0.216 67 HB3 LYS 10 HB3 LYS 10 1.594 -4.017 -1.312 68 HG2 LYS 10 HG2 LYS 10 2.672 -1.997 -2.159 69 HG3 LYS 10 HG3 LYS 10 3.948 -2.074 -0.937 70 HD2 LYS 10 HD2 LYS 10 5.203 -3.615 -2.114 71 HD3 LYS 10 HD3 LYS 10 3.800 -4.607 -2.548 72 HE2 LYS 10 HE2 LYS 10 4.432 -1.970 -3.988 73 HE3 LYS 10 HE3 LYS 10 5.076 -3.551 -4.497 74 HZ1 LYS 10 HZ1 LYS 10 3.042 -2.987 -5.741 75 HZ2 LYS 10 HZ2 LYS 10 2.111 -2.932 -4.275 76 HZ3 LYS 10 HZ3 LYS 10 2.824 -4.425 -4.797 77 H LEU 11 H LEU 11 -0.623 -2.611 -0.929 78 HA LEU 11 HA LEU 11 -0.640 -0.113 -1.958 79 HB2 LEU 11 HB2 LEU 11 -3.050 -0.067 -1.882 80 HB3 LEU 11 HB3 LEU 11 -2.512 -1.739 -2.131 81 HG LEU 11 HG LEU 11 -2.797 -1.925 0.537 82 HD11 LEU 11 HD11 LEU 11 -4.896 0.253 -0.176 83 HD12 LEU 11 HD12 LEU 11 -3.469 0.592 0.817 84 HD13 LEU 11 HD13 LEU 11 -4.684 -0.565 1.399 85 HD21 LEU 11 HD21 LEU 11 -4.038 -3.317 -1.055 86 HD22 LEU 11 HD22 LEU 11 -5.172 -1.981 -1.406 87 HD23 LEU 11 HD23 LEU 11 -5.128 -2.725 0.220 88 H SER 12 H SER 12 -1.007 -0.833 1.605 89 HA SER 12 HA SER 12 -1.770 1.888 2.217 90 HB2 SER 12 HB2 SER 12 -1.154 1.223 4.574 91 HB3 SER 12 HB3 SER 12 -2.259 0.036 3.803 92 HG SER 12 HG SER 12 -0.385 -1.041 4.792 93 H GLY 13 H GLY 13 1.374 0.013 2.467 94 HA2 GLY 13 HA2 GLY 13 2.954 2.103 3.402 95 HA3 GLY 13 HA3 GLY 13 3.552 0.826 2.306 96 H VAL 14 H VAL 14 1.847 1.522 0.000 97 HA VAL 14 HA VAL 14 3.638 3.660 -0.960 98 HB VAL 14 HB VAL 14 1.609 1.953 -2.484 99 HG11 VAL 14 HG11 VAL 14 2.067 4.097 -3.658 100 HG12 VAL 14 HG12 VAL 14 3.833 3.848 -3.487 101 HG13 VAL 14 HG13 VAL 14 2.863 2.745 -4.507 102 HG21 VAL 14 HG21 VAL 14 3.650 0.712 -3.268 103 HG22 VAL 14 HG22 VAL 14 4.691 1.713 -2.221 104 HG23 VAL 14 HG23 VAL 14 3.505 0.595 -1.499 105 H GLN 15 H GLN 15 0.038 3.178 -0.503 106 HA GLN 15 HA GLN 15 -0.969 5.454 -1.617 107 HB2 GLN 15 HB2 GLN 15 -1.565 4.106 1.052 108 HB3 GLN 15 HB3 GLN 15 -2.322 5.678 0.767 109 HG2 GLN 15 HG2 GLN 15 -2.633 3.401 -1.260 110 HG3 GLN 15 HG3 GLN 15 -3.725 3.666 0.125 111 HE21 GLN 15 HE21 GLN 15 -5.257 3.823 -1.925 112 HE22 GLN 15 HE22 GLN 15 -5.503 5.428 -2.509 113 H TYR 16 H TYR 16 0.677 5.400 1.637 114 HA TYR 16 HA TYR 16 0.100 8.208 1.983 115 HB2 TYR 16 HB2 TYR 16 0.929 6.184 3.757 116 HB3 TYR 16 HB3 TYR 16 2.376 7.187 3.649 117 HD1 TYR 16 HD1 TYR 16 -1.363 7.287 4.115 118 HD2 TYR 16 HD2 TYR 16 2.351 9.256 4.991 119 HE1 TYR 16 HE1 TYR 16 -2.528 8.774 5.690 120 HE2 TYR 16 HE2 TYR 16 1.183 10.770 6.550 121 HH TYR 16 HH TYR 16 -2.338 10.674 7.124 122 H GLN 17 H GLN 17 2.134 9.774 2.570 123 HA GLN 17 HA GLN 17 3.870 10.983 1.663 124 HB2 GLN 17 HB2 GLN 17 5.031 8.962 2.458 125 HB3 GLN 17 HB3 GLN 17 4.952 8.193 0.864 126 HG2 GLN 17 HG2 GLN 17 6.284 10.936 1.321 127 HG3 GLN 17 HG3 GLN 17 7.150 9.397 1.515 128 HE21 GLN 17 HE21 GLN 17 7.577 11.638 -0.562 129 HE22 GLN 17 HE22 GLN 17 7.579 10.754 -2.039 130 H GLN 18 H GLN 18 1.641 11.283 0.356 131 HA GLN 18 HA GLN 18 2.227 12.236 -2.126 132 HB2 GLN 18 HB2 GLN 18 2.819 10.149 -3.191 133 HB3 GLN 18 HB3 GLN 18 1.472 9.270 -2.420 134 HG2 GLN 18 HG2 GLN 18 -0.160 10.492 -3.862 135 HG3 GLN 18 HG3 GLN 18 1.140 11.528 -4.492 136 HE21 GLN 18 HE21 GLN 18 2.338 10.689 -6.366 137 HE22 GLN 18 HE22 GLN 18 2.104 9.084 -6.944 138 H HIS 19 H HIS 19 -0.276 9.902 -0.820 139 HA HIS 19 HA HIS 19 -2.391 11.568 -1.920 140 HB2 HIS 19 HB2 HIS 19 -2.378 8.980 -1.518 141 HB3 HIS 19 HB3 HIS 19 -2.802 9.352 0.169 142 HD1 HIS 19 HD1 HIS 19 -5.332 9.457 0.418 143 HD2 HIS 19 HD2 HIS 19 -4.031 10.316 -3.485 144 HE1 HIS 19 HE1 HIS 19 -7.436 9.742 -0.957 145 H SER 20 H SER 20 -0.946 10.950 1.371 146 HA SER 20 HA SER 20 -2.682 12.515 2.891 147 HB2 SER 20 HB2 SER 20 -0.851 11.179 3.839 148 HB3 SER 20 HB3 SER 20 0.369 12.332 3.196 149 HG SER 20 HG SER 20 -0.247 12.852 5.430 150 H GLN 21 H GLN 21 -0.041 13.622 0.643 151 HA GLN 21 HA GLN 21 0.539 15.724 -0.044 152 HB2 GLN 21 HB2 GLN 21 -2.034 15.802 -0.392 153 HB3 GLN 21 HB3 GLN 21 -2.112 16.767 1.103 154 HG2 GLN 21 HG2 GLN 21 -2.077 18.297 -0.773 155 HG3 GLN 21 HG3 GLN 21 -0.505 18.444 0.039 156 HE21 GLN 21 HE21 GLN 21 1.427 17.833 -1.268 157 HE22 GLN 21 HE22 GLN 21 1.271 17.288 -2.894 158 H ALA 22 H ALA 22 1.789 14.852 2.179 159 HA ALA 22 HA ALA 22 2.449 17.328 3.501 160 HB1 ALA 22 HB1 ALA 22 1.800 16.648 5.847 161 HB2 ALA 22 HB2 ALA 22 0.379 16.943 4.813 162 HB3 ALA 22 HB3 ALA 22 0.877 15.273 5.176 163 H LEU 23 H LEU 23 2.458 13.687 4.225 164 HA LEU 23 HA LEU 23 5.163 13.900 5.257 165 HB2 LEU 23 HB2 LEU 23 3.428 12.081 5.808 166 HB3 LEU 23 HB3 LEU 23 3.826 11.344 4.235 167 HG LEU 23 HG LEU 23 5.734 11.841 6.631 168 HD11 LEU 23 HD11 LEU 23 4.765 9.181 5.403 169 HD12 LEU 23 HD12 LEU 23 4.093 9.927 6.888 170 HD13 LEU 23 HD13 LEU 23 5.791 9.381 6.848 171 HD21 LEU 23 HD21 LEU 23 7.104 12.081 4.616 172 HD22 LEU 23 HD22 LEU 23 6.368 10.616 3.886 173 HD23 LEU 23 HD23 LEU 23 7.427 10.483 5.320 Start of MODEL 8 1 H1 PHE 1 H1 PHE 1 2.584 -14.855 -12.216 2 HA PHE 1 HA PHE 1 4.256 -15.154 -9.779 3 HB2 PHE 1 HB2 PHE 1 3.645 -12.643 -11.427 4 HB3 PHE 1 HB3 PHE 1 3.854 -12.500 -9.672 5 HD1 PHE 1 HD2 PHE 1 5.632 -14.533 -12.357 6 HD2 PHE 1 HD1 PHE 1 6.009 -11.650 -9.182 7 HE1 PHE 1 HE2 PHE 1 8.091 -14.631 -12.550 8 HE2 PHE 1 HE1 PHE 1 8.460 -11.723 -9.411 9 HZ PHE 1 HZ PHE 1 9.516 -13.232 -11.075 10 H ASN 2 H ASN 2 3.196 -14.616 -7.730 11 HA ASN 2 HA ASN 2 0.417 -13.662 -7.851 12 HB2 ASN 2 HB2 ASN 2 1.154 -16.464 -6.795 13 HB3 ASN 2 HB3 ASN 2 -0.341 -15.614 -6.342 14 HD21 ASN 2 HD21 ASN 2 1.406 -17.083 -9.191 15 HD22 ASN 2 HD22 ASN 2 -0.022 -17.200 -10.151 16 H ALA 3 H ALA 3 -0.109 -12.553 -5.845 17 HA ALA 3 HA ALA 3 1.512 -13.088 -3.439 18 HB1 ALA 3 HB1 ALA 3 1.910 -10.499 -5.054 19 HB2 ALA 3 HB2 ALA 3 2.615 -10.873 -3.449 20 HB3 ALA 3 HB3 ALA 3 3.127 -11.794 -4.880 21 HA PRO 4 HA PRO 4 -2.670 -10.820 -3.314 22 HB2 PRO 4 HB2 PRO 4 -4.129 -12.649 -1.778 23 HB3 PRO 4 HB3 PRO 4 -3.923 -12.812 -3.548 24 HG2 PRO 4 HG2 PRO 4 -2.243 -14.188 -1.403 25 HG3 PRO 4 HG3 PRO 4 -3.089 -14.969 -2.766 26 HD2 PRO 4 HD2 PRO 4 -0.438 -14.349 -2.990 27 HD3 PRO 4 HD3 PRO 4 -1.524 -14.015 -4.392 28 H PHE 5 H PHE 5 -0.697 -12.493 -0.777 29 HA PHE 5 HA PHE 5 -1.720 -10.831 1.361 30 HB2 PHE 5 HB2 PHE 5 0.277 -11.647 2.662 31 HB3 PHE 5 HB3 PHE 5 -0.715 -12.951 1.983 32 HD1 PHE 5 HD2 PHE 5 2.501 -11.049 1.543 33 HD2 PHE 5 HD1 PHE 5 0.248 -14.536 0.401 34 HE1 PHE 5 HE2 PHE 5 4.458 -11.919 0.308 35 HE2 PHE 5 HE1 PHE 5 2.190 -15.373 -0.870 36 HZ PHE 5 HZ PHE 5 4.296 -14.058 -0.942 37 H ASP 6 H ASP 6 1.069 -10.557 -1.013 38 HA ASP 6 HA ASP 6 2.107 -8.313 0.527 39 HB2 ASP 6 HB2 ASP 6 3.440 -9.963 -1.102 40 HB3 ASP 6 HB3 ASP 6 2.959 -8.783 -2.347 41 H VAL 7 H VAL 7 -0.702 -8.464 -1.453 42 HA VAL 7 HA VAL 7 -0.280 -5.770 -2.601 43 HB VAL 7 HB VAL 7 -2.671 -7.691 -2.580 44 HG11 VAL 7 HG11 VAL 7 -3.583 -5.393 -2.500 45 HG12 VAL 7 HG12 VAL 7 -2.481 -4.879 -3.815 46 HG13 VAL 7 HG13 VAL 7 -3.783 -6.059 -4.137 47 HG21 VAL 7 HG21 VAL 7 -0.913 -6.651 -4.897 48 HG22 VAL 7 HG22 VAL 7 -0.693 -8.236 -4.115 49 HG23 VAL 7 HG23 VAL 7 -2.201 -7.887 -5.000 50 H GLY 8 H GLY 8 -2.482 -7.321 -0.061 51 HA2 GLY 8 HA2 GLY 8 -3.621 -4.840 0.671 52 HA3 GLY 8 HA3 GLY 8 -3.570 -6.277 1.719 53 H ILE 9 H ILE 9 -0.589 -6.473 1.868 54 HA ILE 9 HA ILE 9 -0.386 -4.527 4.081 55 HB ILE 9 HB ILE 9 1.589 -6.665 3.141 56 HG12 ILE 9 HG12 ILE 9 -0.457 -7.854 3.757 57 HG13 ILE 9 HG13 ILE 9 0.722 -8.051 5.053 58 HG21 ILE 9 HG21 ILE 9 1.472 -5.010 5.733 59 HG22 ILE 9 HG22 ILE 9 2.483 -6.466 5.534 60 HG23 ILE 9 HG23 ILE 9 2.776 -5.044 4.516 61 HD11 ILE 9 HD11 ILE 9 -0.524 -6.237 6.376 62 HD12 ILE 9 HD12 ILE 9 -1.746 -6.187 5.067 63 HD13 ILE 9 HD13 ILE 9 -1.507 -7.676 6.004 64 H LYS 10 H LYS 10 0.584 -4.576 0.683 65 HA LYS 10 HA LYS 10 2.708 -2.565 1.254 66 HB2 LYS 10 HB2 LYS 10 3.123 -4.569 -0.154 67 HB3 LYS 10 HB3 LYS 10 1.856 -3.993 -1.275 68 HG2 LYS 10 HG2 LYS 10 3.971 -1.930 -0.756 69 HG3 LYS 10 HG3 LYS 10 4.653 -3.415 -1.442 70 HD2 LYS 10 HD2 LYS 10 2.281 -1.925 -2.700 71 HD3 LYS 10 HD3 LYS 10 3.985 -1.682 -3.163 72 HE2 LYS 10 HE2 LYS 10 4.247 -3.978 -3.931 73 HE3 LYS 10 HE3 LYS 10 2.635 -4.452 -3.363 74 HZ1 LYS 10 HZ1 LYS 10 1.602 -2.862 -4.925 75 HZ2 LYS 10 HZ2 LYS 10 2.588 -4.034 -5.751 76 HZ3 LYS 10 HZ3 LYS 10 3.179 -2.411 -5.524 77 H LEU 11 H LEU 11 -0.503 -2.841 -0.568 78 HA LEU 11 HA LEU 11 -0.489 -0.402 -1.822 79 HB2 LEU 11 HB2 LEU 11 -2.720 -1.788 -0.256 80 HB3 LEU 11 HB3 LEU 11 -3.046 -0.219 -1.016 81 HG LEU 11 HG LEU 11 -2.058 -2.608 -2.645 82 HD11 LEU 11 HD11 LEU 11 -4.953 -1.610 -2.203 83 HD12 LEU 11 HD12 LEU 11 -4.287 -3.145 -1.587 84 HD13 LEU 11 HD13 LEU 11 -4.471 -2.896 -3.341 85 HD21 LEU 11 HD21 LEU 11 -3.030 -1.264 -4.573 86 HD22 LEU 11 HD22 LEU 11 -1.697 -0.390 -3.797 87 HD23 LEU 11 HD23 LEU 11 -3.383 0.073 -3.449 88 H SER 12 H SER 12 -1.403 -0.880 1.731 89 HA SER 12 HA SER 12 -1.777 1.873 2.234 90 HB2 SER 12 HB2 SER 12 -0.788 -0.393 4.065 91 HB3 SER 12 HB3 SER 12 -0.884 1.300 4.613 92 HG SER 12 HG SER 12 -3.136 -0.141 3.554 93 H GLY 13 H GLY 13 1.299 -0.145 2.444 94 HA2 GLY 13 HA2 GLY 13 3.017 1.835 3.304 95 HA3 GLY 13 HA3 GLY 13 3.511 0.553 2.175 96 H VAL 14 H VAL 14 1.668 1.504 -0.066 97 HA VAL 14 HA VAL 14 3.522 3.657 -0.971 98 HB VAL 14 HB VAL 14 1.605 1.865 -2.539 99 HG11 VAL 14 HG11 VAL 14 3.747 3.875 -3.490 100 HG12 VAL 14 HG12 VAL 14 2.890 2.716 -4.546 101 HG13 VAL 14 HG13 VAL 14 1.982 4.017 -3.744 102 HG21 VAL 14 HG21 VAL 14 3.516 0.570 -1.531 103 HG22 VAL 14 HG22 VAL 14 3.743 0.750 -3.289 104 HG23 VAL 14 HG23 VAL 14 4.676 1.770 -2.162 105 H GLN 15 H GLN 15 -0.044 3.141 -0.385 106 HA GLN 15 HA GLN 15 -0.985 5.400 -1.748 107 HB2 GLN 15 HB2 GLN 15 -1.854 4.183 0.937 108 HB3 GLN 15 HB3 GLN 15 -2.707 5.569 0.214 109 HG2 GLN 15 HG2 GLN 15 -3.356 4.303 -1.771 110 HG3 GLN 15 HG3 GLN 15 -2.322 2.931 -1.326 111 HE21 GLN 15 HE21 GLN 15 -5.099 4.924 0.081 112 HE22 GLN 15 HE22 GLN 15 -5.852 3.558 0.815 113 H TYR 16 H TYR 16 0.795 5.258 1.402 114 HA TYR 16 HA TYR 16 0.234 7.830 2.260 115 HB2 TYR 16 HB2 TYR 16 2.068 7.673 3.732 116 HB3 TYR 16 HB3 TYR 16 1.869 5.965 3.360 117 HD1 TYR 16 HD1 TYR 16 3.088 5.593 0.736 118 HD2 TYR 16 HD2 TYR 16 4.380 8.246 3.856 119 HE1 TYR 16 HE1 TYR 16 5.390 5.420 -0.094 120 HE2 TYR 16 HE2 TYR 16 6.689 8.101 3.006 121 HH TYR 16 HH TYR 16 7.696 5.924 0.379 122 H GLN 17 H GLN 17 2.102 9.694 2.403 123 HA GLN 17 HA GLN 17 3.103 11.399 1.231 124 HB2 GLN 17 HB2 GLN 17 4.723 9.466 0.661 125 HB3 GLN 17 HB3 GLN 17 3.887 9.347 -0.906 126 HG2 GLN 17 HG2 GLN 17 4.403 11.859 -1.257 127 HG3 GLN 17 HG3 GLN 17 5.409 11.785 0.210 128 HE21 GLN 17 HE21 GLN 17 6.616 12.576 -2.181 129 HE22 GLN 17 HE22 GLN 17 7.631 11.306 -2.755 130 H GLN 18 H GLN 18 0.434 11.324 1.126 131 HA GLN 18 HA GLN 18 -0.248 12.869 -1.046 132 HB2 GLN 18 HB2 GLN 18 -0.015 11.116 -2.705 133 HB3 GLN 18 HB3 GLN 18 -0.852 9.924 -1.683 134 HG2 GLN 18 HG2 GLN 18 -3.006 11.056 -2.060 135 HG3 GLN 18 HG3 GLN 18 -2.206 12.485 -2.746 136 HE21 GLN 18 HE21 GLN 18 -1.520 12.417 -5.030 137 HE22 GLN 18 HE22 GLN 18 -1.908 11.065 -6.022 138 H HIS 19 H HIS 19 -1.709 9.981 0.730 139 HA HIS 19 HA HIS 19 -3.704 11.935 1.833 140 HB2 HIS 19 HB2 HIS 19 -4.539 10.452 -0.154 141 HB3 HIS 19 HB3 HIS 19 -4.357 9.071 0.953 142 HD1 HIS 19 HD1 HIS 19 -6.074 12.436 0.690 143 HD2 HIS 19 HD2 HIS 19 -6.500 8.725 2.620 144 HE1 HIS 19 HE1 HIS 19 -8.318 12.526 1.849 145 H SER 20 H SER 20 -1.187 11.020 3.107 146 HA SER 20 HA SER 20 -2.541 9.786 5.497 147 HB2 SER 20 HB2 SER 20 -1.036 8.107 4.346 148 HB3 SER 20 HB3 SER 20 0.297 9.295 4.452 149 HG SER 20 HG SER 20 -1.026 8.150 6.736 150 H GLN 21 H GLN 21 -2.199 12.672 4.700 151 HA GLN 21 HA GLN 21 -1.191 13.534 7.259 152 HB2 GLN 21 HB2 GLN 21 0.743 14.934 6.308 153 HB3 GLN 21 HB3 GLN 21 1.041 13.194 6.403 154 HG2 GLN 21 HG2 GLN 21 1.890 14.056 4.267 155 HG3 GLN 21 HG3 GLN 21 0.582 12.900 3.976 156 HE21 GLN 21 HE21 GLN 21 -1.261 13.706 2.680 157 HE22 GLN 21 HE22 GLN 21 -1.402 15.366 2.259 158 H ALA 22 H ALA 22 -3.688 13.816 6.191 159 HA ALA 22 HA ALA 22 -3.758 16.777 5.682 160 HB1 ALA 22 HB1 ALA 22 -5.504 16.358 3.943 161 HB2 ALA 22 HB2 ALA 22 -3.981 15.537 3.488 162 HB3 ALA 22 HB3 ALA 22 -5.331 14.591 4.179 163 H LEU 23 H LEU 23 -3.904 15.670 8.217 164 HA LEU 23 HA LEU 23 -6.781 15.183 8.764 165 HB2 LEU 23 HB2 LEU 23 -5.058 13.762 9.893 166 HB3 LEU 23 HB3 LEU 23 -4.315 15.227 10.581 167 HG LEU 23 HG LEU 23 -6.419 15.699 11.881 168 HD11 LEU 23 HD11 LEU 23 -7.341 12.963 10.789 169 HD12 LEU 23 HD12 LEU 23 -8.160 14.534 10.529 170 HD13 LEU 23 HD13 LEU 23 -8.115 13.822 12.151 171 HD21 LEU 23 HD21 LEU 23 -6.066 13.887 13.573 172 HD22 LEU 23 HD22 LEU 23 -4.507 14.455 12.923 173 HD23 LEU 23 HD23 LEU 23 -5.197 12.906 12.359 Start of MODEL 9 1 H1 PHE 1 H1 PHE 1 10.670 -12.451 1.538 2 HA PHE 1 HA PHE 1 8.578 -13.336 3.460 3 HB2 PHE 1 HB2 PHE 1 10.321 -11.501 4.098 4 HB3 PHE 1 HB3 PHE 1 9.404 -10.400 3.049 5 HD1 PHE 1 HD2 PHE 1 6.557 -11.728 3.939 6 HD2 PHE 1 HD1 PHE 1 9.966 -10.192 6.077 7 HE1 PHE 1 HE2 PHE 1 5.131 -11.237 5.877 8 HE2 PHE 1 HE1 PHE 1 8.539 -9.771 8.039 9 HZ PHE 1 HZ PHE 1 6.111 -10.283 7.948 10 H ASN 2 H ASN 2 8.232 -14.156 0.892 11 HA ASN 2 HA ASN 2 6.652 -12.045 -0.518 12 HB2 ASN 2 HB2 ASN 2 6.669 -13.502 -2.450 13 HB3 ASN 2 HB3 ASN 2 8.346 -13.306 -1.864 14 HD21 ASN 2 HD21 ASN 2 7.246 -15.575 -3.547 15 HD22 ASN 2 HD22 ASN 2 7.532 -16.987 -2.601 16 H ALA 3 H ALA 3 4.387 -12.596 -1.190 17 HA ALA 3 HA ALA 3 3.213 -15.072 -0.263 18 HB1 ALA 3 HB1 ALA 3 1.793 -14.074 1.580 19 HB2 ALA 3 HB2 ALA 3 3.504 -13.799 1.965 20 HB3 ALA 3 HB3 ALA 3 2.526 -12.474 1.279 21 HA PRO 4 HA PRO 4 0.268 -13.247 -3.219 22 HB2 PRO 4 HB2 PRO 4 -2.111 -14.552 -2.640 23 HB3 PRO 4 HB3 PRO 4 -0.702 -15.418 -3.334 24 HG2 PRO 4 HG2 PRO 4 -1.413 -15.200 -0.365 25 HG3 PRO 4 HG3 PRO 4 -1.190 -16.713 -1.301 26 HD2 PRO 4 HD2 PRO 4 0.898 -15.712 0.136 27 HD3 PRO 4 HD3 PRO 4 1.230 -16.278 -1.542 28 H PHE 5 H PHE 5 -0.197 -13.027 0.355 29 HA PHE 5 HA PHE 5 -2.244 -10.925 -0.003 30 HB2 PHE 5 HB2 PHE 5 -1.593 -12.717 2.155 31 HB3 PHE 5 HB3 PHE 5 -1.182 -11.112 2.745 32 HD1 PHE 5 HD1 PHE 5 -3.054 -9.215 2.026 33 HD2 PHE 5 HD2 PHE 5 -3.823 -13.417 2.577 34 HE1 PHE 5 HE1 PHE 5 -5.444 -8.733 2.388 35 HE2 PHE 5 HE2 PHE 5 -6.200 -12.917 3.002 36 HZ PHE 5 HZ PHE 5 -7.026 -10.579 2.894 37 H ASP 6 H ASP 6 0.974 -10.796 -0.796 38 HA ASP 6 HA ASP 6 1.876 -8.672 0.858 39 HB2 ASP 6 HB2 ASP 6 3.362 -10.029 -0.661 40 HB3 ASP 6 HB3 ASP 6 2.592 -9.263 -2.078 41 H VAL 7 H VAL 7 -0.583 -8.665 -1.750 42 HA VAL 7 HA VAL 7 -0.171 -5.945 -2.550 43 HB VAL 7 HB VAL 7 -2.740 -7.636 -2.561 44 HG11 VAL 7 HG11 VAL 7 -3.344 -5.222 -2.581 45 HG12 VAL 7 HG12 VAL 7 -2.176 -4.914 -3.903 46 HG13 VAL 7 HG13 VAL 7 -3.619 -5.928 -4.189 47 HG21 VAL 7 HG21 VAL 7 -0.766 -6.924 -4.829 48 HG22 VAL 7 HG22 VAL 7 -0.909 -8.530 -4.068 49 HG23 VAL 7 HG23 VAL 7 -2.267 -7.875 -5.006 50 H GLY 8 H GLY 8 -2.391 -7.440 -0.027 51 HA2 GLY 8 HA2 GLY 8 -3.418 -4.916 0.799 52 HA3 GLY 8 HA3 GLY 8 -3.447 -6.402 1.776 53 H ILE 9 H ILE 9 -0.201 -6.358 1.476 54 HA ILE 9 HA ILE 9 0.096 -4.445 3.773 55 HB ILE 9 HB ILE 9 1.947 -6.754 3.114 56 HG12 ILE 9 HG12 ILE 9 -0.521 -6.919 4.967 57 HG13 ILE 9 HG13 ILE 9 -0.359 -7.738 3.401 58 HG21 ILE 9 HG21 ILE 9 1.312 -5.438 5.840 59 HG22 ILE 9 HG22 ILE 9 2.700 -6.489 5.437 60 HG23 ILE 9 HG23 ILE 9 2.616 -4.844 4.793 61 HD11 ILE 9 HD11 ILE 9 0.115 -9.389 5.085 62 HD12 ILE 9 HD12 ILE 9 1.650 -9.009 4.256 63 HD13 ILE 9 HD13 ILE 9 1.316 -8.356 5.892 64 H LYS 10 H LYS 10 0.009 -3.526 1.024 65 HA LYS 10 HA LYS 10 2.678 -2.277 0.959 66 HB2 LYS 10 HB2 LYS 10 1.591 -3.986 -1.350 67 HB3 LYS 10 HB3 LYS 10 2.764 -2.676 -1.620 68 HG2 LYS 10 HG2 LYS 10 3.289 -5.163 0.118 69 HG3 LYS 10 HG3 LYS 10 3.833 -4.883 -1.552 70 HD2 LYS 10 HD2 LYS 10 5.051 -2.755 -0.644 71 HD3 LYS 10 HD3 LYS 10 4.771 -3.421 0.987 72 HE2 LYS 10 HE2 LYS 10 5.931 -5.568 0.254 73 HE3 LYS 10 HE3 LYS 10 6.314 -4.777 -1.299 74 HZ1 LYS 10 HZ1 LYS 10 8.213 -4.585 0.200 75 HZ2 LYS 10 HZ2 LYS 10 7.235 -3.896 1.457 76 HZ3 LYS 10 HZ3 LYS 10 7.529 -2.998 -0.010 77 H LEU 11 H LEU 11 -0.423 -2.585 -1.030 78 HA LEU 11 HA LEU 11 -0.616 -0.054 -1.998 79 HB2 LEU 11 HB2 LEU 11 -2.741 -1.613 -0.407 80 HB3 LEU 11 HB3 LEU 11 -3.137 -0.093 -1.240 81 HG LEU 11 HG LEU 11 -2.104 -2.590 -2.711 82 HD11 LEU 11 HD11 LEU 11 -4.486 -2.907 -3.420 83 HD12 LEU 11 HD12 LEU 11 -4.986 -1.532 -2.395 84 HD13 LEU 11 HD13 LEU 11 -4.332 -3.017 -1.648 85 HD21 LEU 11 HD21 LEU 11 -3.346 0.046 -3.735 86 HD22 LEU 11 HD22 LEU 11 -3.020 -1.388 -4.744 87 HD23 LEU 11 HD23 LEU 11 -1.668 -0.501 -4.017 88 H SER 12 H SER 12 -1.153 -0.904 1.534 89 HA SER 12 HA SER 12 -1.896 1.789 2.198 90 HB2 SER 12 HB2 SER 12 -0.643 -0.382 3.994 91 HB3 SER 12 HB3 SER 12 -1.258 1.193 4.562 92 HG SER 12 HG SER 12 -2.889 -0.776 3.257 93 H GLY 13 H GLY 13 1.334 0.026 2.448 94 HA2 GLY 13 HA2 GLY 13 2.779 2.181 3.489 95 HA3 GLY 13 HA3 GLY 13 3.482 0.938 2.426 96 H VAL 14 H VAL 14 1.884 1.520 0.027 97 HA VAL 14 HA VAL 14 3.619 3.715 -0.886 98 HB VAL 14 HB VAL 14 1.613 1.977 -2.420 99 HG11 VAL 14 HG11 VAL 14 3.798 3.909 -3.435 100 HG12 VAL 14 HG12 VAL 14 2.853 2.794 -4.460 101 HG13 VAL 14 HG13 VAL 14 2.033 4.127 -3.616 102 HG21 VAL 14 HG21 VAL 14 3.673 0.770 -3.230 103 HG22 VAL 14 HG22 VAL 14 4.692 1.781 -2.170 104 HG23 VAL 14 HG23 VAL 14 3.532 0.625 -1.467 105 H GLN 15 H GLN 15 0.071 3.174 -0.326 106 HA GLN 15 HA GLN 15 -0.993 5.342 -1.632 107 HB2 GLN 15 HB2 GLN 15 -2.380 3.758 -0.335 108 HB3 GLN 15 HB3 GLN 15 -1.681 4.339 1.199 109 HG2 GLN 15 HG2 GLN 15 -2.731 6.595 0.848 110 HG3 GLN 15 HG3 GLN 15 -3.398 6.050 -0.712 111 HE21 GLN 15 HE21 GLN 15 -4.894 3.983 -0.572 112 HE22 GLN 15 HE22 GLN 15 -5.868 3.859 0.847 113 H TYR 16 H TYR 16 0.703 5.415 1.592 114 HA TYR 16 HA TYR 16 -0.048 8.200 1.982 115 HB2 TYR 16 HB2 TYR 16 0.757 6.218 3.740 116 HB3 TYR 16 HB3 TYR 16 2.298 7.063 3.539 117 HD1 TYR 16 HD2 TYR 16 -1.409 7.702 3.998 118 HD2 TYR 16 HD1 TYR 16 2.559 8.927 5.131 119 HE1 TYR 16 HE2 TYR 16 -2.359 9.232 5.688 120 HE2 TYR 16 HE1 TYR 16 1.609 10.421 6.840 121 HH TYR 16 HH TYR 16 -0.387 10.996 8.062 122 H GLN 17 H GLN 17 2.232 9.661 2.681 123 HA GLN 17 HA GLN 17 3.821 10.975 1.617 124 HB2 GLN 17 HB2 GLN 17 4.624 8.265 0.394 125 HB3 GLN 17 HB3 GLN 17 5.617 9.731 0.328 126 HG2 GLN 17 HG2 GLN 17 4.735 8.463 2.993 127 HG3 GLN 17 HG3 GLN 17 6.222 7.999 2.125 128 HE21 GLN 17 HE21 GLN 17 7.116 8.752 4.368 129 HE22 GLN 17 HE22 GLN 17 7.584 10.411 4.434 130 H GLN 18 H GLN 18 1.341 11.264 0.574 131 HA GLN 18 HA GLN 18 1.659 12.466 -1.846 132 HB2 GLN 18 HB2 GLN 18 1.313 9.474 -2.216 133 HB3 GLN 18 HB3 GLN 18 0.330 10.482 -3.273 134 HG2 GLN 18 HG2 GLN 18 2.059 11.043 -4.656 135 HG3 GLN 18 HG3 GLN 18 3.119 11.492 -3.326 136 HE21 GLN 18 HE21 GLN 18 4.986 10.512 -4.422 137 HE22 GLN 18 HE22 GLN 18 5.128 8.799 -4.506 138 H HIS 19 H HIS 19 -0.691 9.999 -0.471 139 HA HIS 19 HA HIS 19 -2.821 12.051 -0.981 140 HB2 HIS 19 HB2 HIS 19 -2.930 9.564 -1.820 141 HB3 HIS 19 HB3 HIS 19 -3.275 9.162 -0.122 142 HD1 HIS 19 HD1 HIS 19 -4.491 11.336 -2.971 143 HD2 HIS 19 HD2 HIS 19 -5.891 9.600 0.592 144 HE1 HIS 19 HE1 HIS 19 -6.978 11.768 -2.943 145 H SER 20 H SER 20 -0.783 12.269 1.286 146 HA SER 20 HA SER 20 -2.413 11.640 3.665 147 HB2 SER 20 HB2 SER 20 0.035 11.287 3.732 148 HB3 SER 20 HB3 SER 20 0.310 13.018 3.361 149 HG SER 20 HG SER 20 0.307 12.611 5.706 150 H GLN 21 H GLN 21 -1.547 14.533 1.603 151 HA GLN 21 HA GLN 21 -2.243 16.717 1.783 152 HB2 GLN 21 HB2 GLN 21 -4.541 15.060 2.490 153 HB3 GLN 21 HB3 GLN 21 -4.507 16.388 3.642 154 HG2 GLN 21 HG2 GLN 21 -5.803 17.337 1.975 155 HG3 GLN 21 HG3 GLN 21 -4.238 17.895 1.374 156 HE21 GLN 21 HE21 GLN 21 -3.175 15.776 -0.151 157 HE22 GLN 21 HE22 GLN 21 -4.334 15.213 -1.284 158 H ALA 22 H ALA 22 -0.068 15.955 3.295 159 HA ALA 22 HA ALA 22 -0.071 18.076 5.233 160 HB1 ALA 22 HB1 ALA 22 0.210 16.650 7.315 161 HB2 ALA 22 HB2 ALA 22 -1.440 16.551 6.656 162 HB3 ALA 22 HB3 ALA 22 -0.298 15.215 6.376 163 H LEU 23 H LEU 23 1.441 14.751 4.732 164 HA LEU 23 HA LEU 23 3.947 15.791 5.783 165 HB2 LEU 23 HB2 LEU 23 2.970 13.361 5.907 166 HB3 LEU 23 HB3 LEU 23 3.654 13.139 4.277 167 HG LEU 23 HG LEU 23 5.188 13.956 6.846 168 HD11 LEU 23 HD11 LEU 23 5.083 11.242 5.386 169 HD12 LEU 23 HD12 LEU 23 4.329 11.617 6.963 170 HD13 LEU 23 HD13 LEU 23 6.104 11.631 6.802 171 HD21 LEU 23 HD21 LEU 23 6.369 14.821 4.818 172 HD22 LEU 23 HD22 LEU 23 6.297 13.197 4.068 173 HD23 LEU 23 HD23 LEU 23 7.271 13.470 5.543 Start of MODEL 10 1 H1 PHE 1 H1 PHE 1 -2.623 -11.019 -10.727 2 HA PHE 1 HA PHE 1 -0.243 -10.918 -10.140 3 HB2 PHE 1 HB2 PHE 1 -2.231 -9.832 -8.081 4 HB3 PHE 1 HB3 PHE 1 -0.486 -9.594 -7.863 5 HD1 PHE 1 HD2 PHE 1 0.890 -8.459 -9.619 6 HD2 PHE 1 HD1 PHE 1 -3.407 -8.465 -9.811 7 HE1 PHE 1 HE2 PHE 1 0.959 -6.555 -11.190 8 HE2 PHE 1 HE1 PHE 1 -3.333 -6.558 -11.385 9 HZ PHE 1 HZ PHE 1 -1.153 -5.597 -12.075 10 H ASN 2 H ASN 2 1.415 -12.136 -9.087 11 HA ASN 2 HA ASN 2 0.574 -14.381 -7.438 12 HB2 ASN 2 HB2 ASN 2 2.523 -14.500 -9.000 13 HB3 ASN 2 HB3 ASN 2 3.376 -13.276 -8.035 14 HD21 ASN 2 HD21 ASN 2 4.535 -14.030 -6.099 15 HD22 ASN 2 HD22 ASN 2 4.474 -15.680 -5.605 16 H ALA 3 H ALA 3 1.486 -14.690 -5.111 17 HA ALA 3 HA ALA 3 1.591 -13.886 -2.926 18 HB1 ALA 3 HB1 ALA 3 3.207 -12.097 -2.526 19 HB2 ALA 3 HB2 ALA 3 3.834 -13.254 -3.730 20 HB3 ALA 3 HB3 ALA 3 3.225 -11.663 -4.258 21 HA PRO 4 HA PRO 4 -1.751 -10.671 -3.868 22 HB2 PRO 4 HB2 PRO 4 -3.926 -12.068 -2.812 23 HB3 PRO 4 HB3 PRO 4 -3.348 -12.322 -4.491 24 HG2 PRO 4 HG2 PRO 4 -2.596 -13.986 -2.043 25 HG3 PRO 4 HG3 PRO 4 -3.271 -14.585 -3.587 26 HD2 PRO 4 HD2 PRO 4 -0.581 -14.650 -3.182 27 HD3 PRO 4 HD3 PRO 4 -1.178 -14.063 -4.781 28 H PHE 5 H PHE 5 -0.786 -12.694 -1.004 29 HA PHE 5 HA PHE 5 -1.967 -11.043 0.952 30 HB2 PHE 5 HB2 PHE 5 -0.256 -11.895 2.535 31 HB3 PHE 5 HB3 PHE 5 -0.978 -13.201 1.580 32 HD1 PHE 5 HD1 PHE 5 2.084 -11.113 2.046 33 HD2 PHE 5 HD2 PHE 5 0.416 -14.542 0.049 34 HE1 PHE 5 HE1 PHE 5 4.335 -11.767 1.266 35 HE2 PHE 5 HE2 PHE 5 2.653 -15.134 -0.803 36 HZ PHE 5 HZ PHE 5 4.618 -13.730 -0.230 37 H ASP 6 H ASP 6 1.226 -10.699 -0.812 38 HA ASP 6 HA ASP 6 2.093 -8.500 0.763 39 HB2 ASP 6 HB2 ASP 6 2.843 -9.493 -2.003 40 HB3 ASP 6 HB3 ASP 6 3.152 -7.777 -1.704 41 H VAL 7 H VAL 7 -0.330 -8.588 -1.904 42 HA VAL 7 HA VAL 7 -0.168 -5.793 -2.431 43 HB VAL 7 HB VAL 7 -2.610 -7.640 -2.725 44 HG11 VAL 7 HG11 VAL 7 -3.334 -5.250 -2.617 45 HG12 VAL 7 HG12 VAL 7 -2.111 -4.805 -3.845 46 HG13 VAL 7 HG13 VAL 7 -3.482 -5.867 -4.281 47 HG21 VAL 7 HG21 VAL 7 -1.991 -7.684 -5.145 48 HG22 VAL 7 HG22 VAL 7 -0.555 -6.672 -4.817 49 HG23 VAL 7 HG23 VAL 7 -0.648 -8.336 -4.182 50 H GLY 8 H GLY 8 -2.290 -7.699 -0.122 51 HA2 GLY 8 HA2 GLY 8 -3.703 -5.446 0.811 52 HA3 GLY 8 HA3 GLY 8 -3.452 -6.937 1.754 53 H ILE 9 H ILE 9 -0.364 -6.497 1.634 54 HA ILE 9 HA ILE 9 -0.393 -4.629 3.968 55 HB ILE 9 HB ILE 9 1.759 -6.635 3.188 56 HG12 ILE 9 HG12 ILE 9 -0.661 -7.024 5.091 57 HG13 ILE 9 HG13 ILE 9 -0.433 -7.842 3.531 58 HG21 ILE 9 HG21 ILE 9 1.101 -5.333 5.913 59 HG22 ILE 9 HG22 ILE 9 2.485 -6.403 5.548 60 HG23 ILE 9 HG23 ILE 9 2.417 -4.794 4.834 61 HD11 ILE 9 HD11 ILE 9 1.229 -8.314 6.054 62 HD12 ILE 9 HD12 ILE 9 0.156 -9.441 5.200 63 HD13 ILE 9 HD13 ILE 9 1.680 -8.920 4.426 64 H LYS 10 H LYS 10 0.517 -4.628 0.541 65 HA LYS 10 HA LYS 10 2.682 -2.675 1.040 66 HB2 LYS 10 HB2 LYS 10 2.922 -4.433 -0.702 67 HB3 LYS 10 HB3 LYS 10 1.535 -3.758 -1.602 68 HG2 LYS 10 HG2 LYS 10 2.794 -1.517 -1.700 69 HG3 LYS 10 HG3 LYS 10 4.214 -2.340 -1.000 70 HD2 LYS 10 HD2 LYS 10 2.830 -2.933 -3.700 71 HD3 LYS 10 HD3 LYS 10 4.403 -2.126 -3.450 72 HE2 LYS 10 HE2 LYS 10 5.262 -4.297 -2.374 73 HE3 LYS 10 HE3 LYS 10 3.738 -5.082 -2.884 74 HZ1 LYS 10 HZ1 LYS 10 5.774 -3.785 -4.727 75 HZ2 LYS 10 HZ2 LYS 10 4.254 -4.471 -5.239 76 HZ3 LYS 10 HZ3 LYS 10 5.477 -5.486 -4.541 77 H LEU 11 H LEU 11 -0.571 -2.798 -0.686 78 HA LEU 11 HA LEU 11 -0.592 -0.373 -1.750 79 HB2 LEU 11 HB2 LEU 11 -2.911 -0.257 -1.801 80 HB3 LEU 11 HB3 LEU 11 -2.594 -2.009 -1.685 81 HG LEU 11 HG LEU 11 -3.515 -0.079 0.540 82 HD11 LEU 11 HD11 LEU 11 -5.270 -0.488 -1.170 83 HD12 LEU 11 HD12 LEU 11 -5.712 -1.261 0.377 84 HD13 LEU 11 HD13 LEU 11 -5.089 -2.254 -0.973 85 HD21 LEU 11 HD21 LEU 11 -3.260 -1.717 2.140 86 HD22 LEU 11 HD22 LEU 11 -2.234 -2.619 0.987 87 HD23 LEU 11 HD23 LEU 11 -3.962 -2.986 1.108 88 H SER 12 H SER 12 -0.955 -0.782 1.832 89 HA SER 12 HA SER 12 -1.751 1.964 2.233 90 HB2 SER 12 HB2 SER 12 -1.049 1.476 4.644 91 HB3 SER 12 HB3 SER 12 -2.185 0.261 3.968 92 HG SER 12 HG SER 12 -0.301 -0.783 4.960 93 H GLY 13 H GLY 13 1.447 0.195 2.535 94 HA2 GLY 13 HA2 GLY 13 3.001 2.339 3.353 95 HA3 GLY 13 HA3 GLY 13 3.601 1.049 2.273 96 H VAL 14 H VAL 14 1.924 1.591 -0.044 97 HA VAL 14 HA VAL 14 3.638 3.752 -1.076 98 HB VAL 14 HB VAL 14 1.596 1.960 -2.487 99 HG11 VAL 14 HG11 VAL 14 2.713 2.779 -4.603 100 HG12 VAL 14 HG12 VAL 14 1.864 4.090 -3.747 101 HG13 VAL 14 HG13 VAL 14 3.645 3.967 -3.648 102 HG21 VAL 14 HG21 VAL 14 4.692 1.895 -2.508 103 HG22 VAL 14 HG22 VAL 14 3.682 0.786 -1.542 104 HG23 VAL 14 HG23 VAL 14 3.592 0.743 -3.325 105 H GLN 15 H GLN 15 0.046 3.221 -0.592 106 HA GLN 15 HA GLN 15 -0.932 5.504 -1.793 107 HB2 GLN 15 HB2 GLN 15 -1.658 4.229 0.889 108 HB3 GLN 15 HB3 GLN 15 -2.525 5.682 0.334 109 HG2 GLN 15 HG2 GLN 15 -3.378 4.616 -1.655 110 HG3 GLN 15 HG3 GLN 15 -2.371 3.173 -1.421 111 HE21 GLN 15 HE21 GLN 15 -4.878 2.428 -1.748 112 HE22 GLN 15 HE22 GLN 15 -5.684 2.116 -0.255 113 H TYR 16 H TYR 16 0.712 5.406 1.467 114 HA TYR 16 HA TYR 16 0.046 8.182 1.918 115 HB2 TYR 16 HB2 TYR 16 0.907 6.159 3.626 116 HB3 TYR 16 HB3 TYR 16 2.397 7.096 3.462 117 HD1 TYR 16 HD2 TYR 16 -1.321 7.411 3.996 118 HD2 TYR 16 HD1 TYR 16 2.531 9.074 4.952 119 HE1 TYR 16 HE2 TYR 16 -2.375 8.908 5.655 120 HE2 TYR 16 HE1 TYR 16 1.475 10.585 6.580 121 HH TYR 16 HH TYR 16 -0.539 11.102 7.774 122 H GLN 17 H GLN 17 2.070 9.782 2.521 123 HA GLN 17 HA GLN 17 3.673 11.137 1.551 124 HB2 GLN 17 HB2 GLN 17 4.823 8.549 0.335 125 HB3 GLN 17 HB3 GLN 17 5.643 10.111 0.549 126 HG2 GLN 17 HG2 GLN 17 5.331 9.884 3.067 127 HG3 GLN 17 HG3 GLN 17 4.655 8.257 2.806 128 HE21 GLN 17 HE21 GLN 17 6.148 6.684 1.427 129 HE22 GLN 17 HE22 GLN 17 7.840 6.827 1.722 130 H GLN 18 H GLN 18 1.326 11.387 0.380 131 HA GLN 18 HA GLN 18 1.679 12.372 -2.150 132 HB2 GLN 18 HB2 GLN 18 1.547 9.372 -2.259 133 HB3 GLN 18 HB3 GLN 18 0.332 10.133 -3.285 134 HG2 GLN 18 HG2 GLN 18 1.882 11.298 -4.642 135 HG3 GLN 18 HG3 GLN 18 3.244 11.045 -3.545 136 HE21 GLN 18 HE21 GLN 18 3.481 10.372 -6.299 137 HE22 GLN 18 HE22 GLN 18 3.641 8.658 -6.382 138 H HIS 19 H HIS 19 -0.602 9.881 -0.739 139 HA HIS 19 HA HIS 19 -2.865 11.481 -1.591 140 HB2 HIS 19 HB2 HIS 19 -2.802 8.872 -1.165 141 HB3 HIS 19 HB3 HIS 19 -3.033 9.293 0.549 142 HD1 HIS 19 HD1 HIS 19 -4.609 9.507 -2.846 143 HD2 HIS 19 HD2 HIS 19 -5.567 10.305 1.169 144 HE1 HIS 19 HE1 HIS 19 -7.094 9.918 -2.819 145 H SER 20 H SER 20 -1.045 10.968 1.518 146 HA SER 20 HA SER 20 -2.649 12.158 3.357 147 HB2 SER 20 HB2 SER 20 -0.315 11.362 3.861 148 HB3 SER 20 HB3 SER 20 0.348 12.758 2.971 149 HG SER 20 HG SER 20 -1.253 12.979 5.354 150 H GLN 21 H GLN 21 -0.817 13.946 0.764 151 HA GLN 21 HA GLN 21 -1.069 16.094 0.023 152 HB2 GLN 21 HB2 GLN 21 -3.620 15.382 0.405 153 HB3 GLN 21 HB3 GLN 21 -3.539 16.528 1.761 154 HG2 GLN 21 HG2 GLN 21 -4.371 17.786 -0.096 155 HG3 GLN 21 HG3 GLN 21 -2.667 18.278 0.027 156 HE21 GLN 21 HE21 GLN 21 -1.267 17.690 -1.878 157 HE22 GLN 21 HE22 GLN 21 -1.917 16.852 -3.236 158 H ALA 22 H ALA 22 0.737 15.566 2.130 159 HA ALA 22 HA ALA 22 0.986 18.226 3.242 160 HB1 ALA 22 HB1 ALA 22 -0.770 17.487 4.820 161 HB2 ALA 22 HB2 ALA 22 0.116 15.986 5.169 162 HB3 ALA 22 HB3 ALA 22 0.788 17.561 5.679 163 H LEU 23 H LEU 23 1.908 14.756 4.149 164 HA LEU 23 HA LEU 23 4.672 15.750 4.599 165 HB2 LEU 23 HB2 LEU 23 3.378 14.146 6.139 166 HB3 LEU 23 HB3 LEU 23 3.637 12.890 4.900 167 HG LEU 23 HG LEU 23 5.806 14.478 6.441 168 HD11 LEU 23 HD11 LEU 23 6.294 12.293 7.552 169 HD12 LEU 23 HD12 LEU 23 4.994 11.501 6.616 170 HD13 LEU 23 HD13 LEU 23 4.595 12.760 7.820 171 HD21 LEU 23 HD21 LEU 23 6.147 12.261 4.328 172 HD22 LEU 23 HD22 LEU 23 7.448 12.848 5.408 173 HD23 LEU 23 HD23 LEU 23 6.730 13.954 4.219 Start of MODEL 11 1 H1 PHE 1 H1 PHE 1 4.242 -13.181 -10.858 2 HA PHE 1 HA PHE 1 5.618 -13.873 -8.913 3 HB2 PHE 1 HB2 PHE 1 4.950 -11.001 -8.043 4 HB3 PHE 1 HB3 PHE 1 5.728 -12.209 -6.999 5 HD1 PHE 1 HD2 PHE 1 6.114 -10.262 -10.193 6 HD2 PHE 1 HD1 PHE 1 8.107 -12.724 -7.281 7 HE1 PHE 1 HE2 PHE 1 8.294 -9.729 -11.229 8 HE2 PHE 1 HE1 PHE 1 10.285 -12.157 -8.297 9 HZ PHE 1 HZ PHE 1 10.385 -10.670 -10.280 10 H ASN 2 H ASN 2 4.376 -15.159 -7.377 11 HA ASN 2 HA ASN 2 1.442 -14.583 -7.366 12 HB2 ASN 2 HB2 ASN 2 2.252 -16.836 -8.051 13 HB3 ASN 2 HB3 ASN 2 2.965 -17.079 -6.442 14 HD21 ASN 2 HD21 ASN 2 1.329 -16.829 -4.484 15 HD22 ASN 2 HD22 ASN 2 -0.288 -17.340 -4.786 16 H ALA 3 H ALA 3 1.416 -12.774 -5.786 17 HA ALA 3 HA ALA 3 1.985 -13.673 -2.982 18 HB1 ALA 3 HB1 ALA 3 3.263 -11.232 -4.334 19 HB2 ALA 3 HB2 ALA 3 3.411 -11.677 -2.605 20 HB3 ALA 3 HB3 ALA 3 4.109 -12.734 -3.863 21 HA PRO 4 HA PRO 4 -1.702 -10.852 -3.878 22 HB2 PRO 4 HB2 PRO 4 -3.732 -12.449 -2.806 23 HB3 PRO 4 HB3 PRO 4 -3.101 -12.657 -4.471 24 HG2 PRO 4 HG2 PRO 4 -2.226 -14.209 -1.994 25 HG3 PRO 4 HG3 PRO 4 -2.790 -14.887 -3.551 26 HD2 PRO 4 HD2 PRO 4 -0.120 -14.648 -3.064 27 HD3 PRO 4 HD3 PRO 4 -0.734 -14.168 -4.693 28 H PHE 5 H PHE 5 -0.709 -12.683 -0.861 29 HA PHE 5 HA PHE 5 -2.092 -10.912 0.923 30 HB2 PHE 5 HB2 PHE 5 0.389 -12.699 1.280 31 HB3 PHE 5 HB3 PHE 5 -0.095 -11.558 2.541 32 HD1 PHE 5 HD2 PHE 5 -2.217 -11.715 3.736 33 HD2 PHE 5 HD1 PHE 5 -1.158 -14.661 0.784 34 HE1 PHE 5 HE2 PHE 5 -3.991 -13.205 4.589 35 HE2 PHE 5 HE1 PHE 5 -2.956 -16.138 1.625 36 HZ PHE 5 HZ PHE 5 -4.374 -15.416 3.529 37 H ASP 6 H ASP 6 1.213 -10.745 -0.620 38 HA ASP 6 HA ASP 6 2.090 -8.575 0.924 39 HB2 ASP 6 HB2 ASP 6 3.477 -9.923 -0.755 40 HB3 ASP 6 HB3 ASP 6 2.770 -8.920 -2.053 41 H VAL 7 H VAL 7 -0.254 -8.595 -1.829 42 HA VAL 7 HA VAL 7 -0.036 -5.827 -2.436 43 HB VAL 7 HB VAL 7 -2.521 -7.627 -2.659 44 HG11 VAL 7 HG11 VAL 7 -3.207 -5.231 -2.629 45 HG12 VAL 7 HG12 VAL 7 -1.976 -4.832 -3.862 46 HG13 VAL 7 HG13 VAL 7 -3.361 -5.883 -4.273 47 HG21 VAL 7 HG21 VAL 7 -1.929 -7.744 -5.083 48 HG22 VAL 7 HG22 VAL 7 -0.456 -6.774 -4.785 49 HG23 VAL 7 HG23 VAL 7 -0.605 -8.420 -4.111 50 H GLY 8 H GLY 8 -2.270 -7.580 -0.093 51 HA2 GLY 8 HA2 GLY 8 -3.627 -5.248 0.735 52 HA3 GLY 8 HA3 GLY 8 -3.412 -6.700 1.745 53 H ILE 9 H ILE 9 -0.365 -6.453 1.694 54 HA ILE 9 HA ILE 9 -0.316 -4.534 3.964 55 HB ILE 9 HB ILE 9 1.801 -6.553 3.105 56 HG12 ILE 9 HG12 ILE 9 -0.516 -6.893 5.140 57 HG13 ILE 9 HG13 ILE 9 -0.390 -7.735 3.583 58 HG21 ILE 9 HG21 ILE 9 1.303 -5.191 5.832 59 HG22 ILE 9 HG22 ILE 9 2.644 -6.301 5.431 60 HG23 ILE 9 HG23 ILE 9 2.577 -4.708 4.679 61 HD11 ILE 9 HD11 ILE 9 0.277 -9.321 5.218 62 HD12 ILE 9 HD12 ILE 9 1.766 -8.824 4.366 63 HD13 ILE 9 HD13 ILE 9 1.405 -8.204 6.010 64 H LYS 10 H LYS 10 0.522 -4.586 0.523 65 HA LYS 10 HA LYS 10 2.706 -2.631 0.883 66 HB2 LYS 10 HB2 LYS 10 2.784 -4.507 -0.811 67 HB3 LYS 10 HB3 LYS 10 1.396 -3.765 -1.655 68 HG2 LYS 10 HG2 LYS 10 2.866 -1.641 -1.891 69 HG3 LYS 10 HG3 LYS 10 4.212 -2.599 -1.255 70 HD2 LYS 10 HD2 LYS 10 3.028 -4.194 -3.409 71 HD3 LYS 10 HD3 LYS 10 3.039 -2.521 -3.990 72 HE2 LYS 10 HE2 LYS 10 5.101 -3.467 -4.727 73 HE3 LYS 10 HE3 LYS 10 5.560 -2.457 -3.333 74 HZ1 LYS 10 HZ1 LYS 10 6.665 -4.638 -3.234 75 HZ2 LYS 10 HZ2 LYS 10 5.154 -5.476 -3.374 76 HZ3 LYS 10 HZ3 LYS 10 5.510 -4.573 -1.930 77 H LEU 11 H LEU 11 -0.683 -2.760 -0.599 78 HA LEU 11 HA LEU 11 -0.537 -0.319 -1.857 79 HB2 LEU 11 HB2 LEU 11 -2.952 -0.201 -1.906 80 HB3 LEU 11 HB3 LEU 11 -2.414 -1.881 -2.089 81 HG LEU 11 HG LEU 11 -2.860 -2.021 0.558 82 HD11 LEU 11 HD11 LEU 11 -4.823 0.234 -0.278 83 HD12 LEU 11 HD12 LEU 11 -3.458 0.477 0.834 84 HD13 LEU 11 HD13 LEU 11 -4.787 -0.605 1.297 85 HD21 LEU 11 HD21 LEU 11 -4.068 -3.382 -1.115 86 HD22 LEU 11 HD22 LEU 11 -5.140 -2.005 -1.506 87 HD23 LEU 11 HD23 LEU 11 -5.203 -2.768 0.111 88 H SER 12 H SER 12 -1.049 -0.856 1.684 89 HA SER 12 HA SER 12 -1.687 1.940 2.161 90 HB2 SER 12 HB2 SER 12 -1.276 1.303 4.564 91 HB3 SER 12 HB3 SER 12 -2.405 0.180 3.732 92 HG SER 12 HG SER 12 -0.683 -1.001 4.871 93 H GLY 13 H GLY 13 1.383 -0.091 2.220 94 HA2 GLY 13 HA2 GLY 13 3.050 1.910 3.298 95 HA3 GLY 13 HA3 GLY 13 3.581 0.695 2.104 96 H VAL 14 H VAL 14 1.727 1.560 -0.068 97 HA VAL 14 HA VAL 14 3.515 3.744 -0.981 98 HB VAL 14 HB VAL 14 1.562 1.955 -2.513 99 HG11 VAL 14 HG11 VAL 14 2.798 2.799 -4.551 100 HG12 VAL 14 HG12 VAL 14 1.868 4.080 -3.749 101 HG13 VAL 14 HG13 VAL 14 3.641 3.995 -3.531 102 HG21 VAL 14 HG21 VAL 14 3.568 0.742 -1.506 103 HG22 VAL 14 HG22 VAL 14 3.641 0.795 -3.285 104 HG23 VAL 14 HG23 VAL 14 4.655 1.898 -2.313 105 H GLN 15 H GLN 15 0.004 3.344 -0.132 106 HA GLN 15 HA GLN 15 -0.970 5.462 -1.646 107 HB2 GLN 15 HB2 GLN 15 -2.827 5.670 -0.120 108 HB3 GLN 15 HB3 GLN 15 -2.344 3.957 -0.094 109 HG2 GLN 15 HG2 GLN 15 -0.900 4.632 1.993 110 HG3 GLN 15 HG3 GLN 15 -1.837 6.136 2.033 111 HE21 GLN 15 HE21 GLN 15 -1.869 4.431 4.268 112 HE22 GLN 15 HE22 GLN 15 -3.413 3.668 4.369 113 H TYR 16 H TYR 16 1.197 5.663 1.216 114 HA TYR 16 HA TYR 16 0.421 8.457 1.713 115 HB2 TYR 16 HB2 TYR 16 1.189 6.484 3.408 116 HB3 TYR 16 HB3 TYR 16 2.811 7.091 3.028 117 HD1 TYR 16 HD2 TYR 16 -0.681 8.193 3.971 118 HD2 TYR 16 HD1 TYR 16 3.523 8.948 4.487 119 HE1 TYR 16 HE2 TYR 16 -1.202 9.924 5.635 120 HE2 TYR 16 HE1 TYR 16 2.997 10.697 6.150 121 HH TYR 16 HH TYR 16 -0.321 11.488 7.200 122 H GLN 17 H GLN 17 2.751 9.853 2.180 123 HA GLN 17 HA GLN 17 4.409 11.017 1.103 124 HB2 GLN 17 HB2 GLN 17 5.406 8.568 1.089 125 HB3 GLN 17 HB3 GLN 17 4.961 8.559 -0.629 126 HG2 GLN 17 HG2 GLN 17 7.163 9.338 -0.793 127 HG3 GLN 17 HG3 GLN 17 6.346 10.901 -0.678 128 HE21 GLN 17 HE21 GLN 17 8.563 8.641 0.983 129 HE22 GLN 17 HE22 GLN 17 8.863 9.674 2.325 130 H GLN 18 H GLN 18 1.638 11.160 0.144 131 HA GLN 18 HA GLN 18 1.957 12.526 -2.287 132 HB2 GLN 18 HB2 GLN 18 2.497 10.398 -3.406 133 HB3 GLN 18 HB3 GLN 18 1.083 9.589 -2.710 134 HG2 GLN 18 HG2 GLN 18 -0.430 10.923 -4.091 135 HG3 GLN 18 HG3 GLN 18 0.867 12.054 -4.544 136 HE21 GLN 18 HE21 GLN 18 -0.933 9.948 -6.215 137 HE22 GLN 18 HE22 GLN 18 0.286 9.254 -7.214 138 H HIS 19 H HIS 19 -0.385 10.112 -0.779 139 HA HIS 19 HA HIS 19 -2.693 11.632 -1.417 140 HB2 HIS 19 HB2 HIS 19 -2.843 9.308 -0.566 141 HB3 HIS 19 HB3 HIS 19 -2.198 9.796 1.022 142 HD1 HIS 19 HD1 HIS 19 -3.740 11.381 2.452 143 HD2 HIS 19 HD2 HIS 19 -5.458 9.860 -1.073 144 HE1 HIS 19 HE1 HIS 19 -6.222 11.791 2.674 145 H SER 20 H SER 20 -0.462 11.795 1.491 146 HA SER 20 HA SER 20 -1.876 13.653 2.998 147 HB2 SER 20 HB2 SER 20 0.299 12.754 3.749 148 HB3 SER 20 HB3 SER 20 1.149 13.654 2.446 149 HG SER 20 HG SER 20 1.131 14.869 4.485 150 H GLN 21 H GLN 21 0.213 14.298 0.072 151 HA GLN 21 HA GLN 21 0.186 17.090 0.342 152 HB2 GLN 21 HB2 GLN 21 1.457 15.518 -1.417 153 HB3 GLN 21 HB3 GLN 21 0.066 15.876 -2.470 154 HG2 GLN 21 HG2 GLN 21 1.971 17.928 -1.136 155 HG3 GLN 21 HG3 GLN 21 2.088 17.355 -2.807 156 HE21 GLN 21 HE21 GLN 21 0.137 19.466 -0.602 157 HE22 GLN 21 HE22 GLN 21 -0.677 20.264 -1.898 158 H ALA 22 H ALA 22 -2.258 14.835 -1.174 159 HA ALA 22 HA ALA 22 -3.894 16.881 -2.247 160 HB1 ALA 22 HB1 ALA 22 -4.242 14.468 -2.798 161 HB2 ALA 22 HB2 ALA 22 -4.844 14.161 -1.142 162 HB3 ALA 22 HB3 ALA 22 -5.751 15.247 -2.230 163 H LEU 23 H LEU 23 -4.111 15.215 1.061 164 HA LEU 23 HA LEU 23 -5.502 17.610 2.085 165 HB2 LEU 23 HB2 LEU 23 -7.072 15.992 0.640 166 HB3 LEU 23 HB3 LEU 23 -7.026 14.932 2.061 167 HG LEU 23 HG LEU 23 -7.921 17.902 2.084 168 HD11 LEU 23 HD11 LEU 23 -9.418 16.593 0.592 169 HD12 LEU 23 HD12 LEU 23 -10.271 17.044 2.089 170 HD13 LEU 23 HD13 LEU 23 -9.673 15.372 1.873 171 HD21 LEU 23 HD21 LEU 23 -7.259 17.031 4.354 172 HD22 LEU 23 HD22 LEU 23 -8.391 15.657 4.154 173 HD23 LEU 23 HD23 LEU 23 -9.013 17.331 4.249 Start of MODEL 12 1 H1 PHE 1 H1 PHE 1 4.122 -15.679 -6.906 2 HA PHE 1 HA PHE 1 6.554 -15.805 -6.405 3 HB2 PHE 1 HB2 PHE 1 5.919 -12.897 -5.594 4 HB3 PHE 1 HB3 PHE 1 7.412 -13.698 -5.078 5 HD1 PHE 1 HD2 PHE 1 8.985 -14.705 -6.802 6 HD2 PHE 1 HD1 PHE 1 5.818 -12.009 -7.910 7 HE1 PHE 1 HE2 PHE 1 10.145 -14.218 -8.931 8 HE2 PHE 1 HE1 PHE 1 6.993 -11.512 -10.031 9 HZ PHE 1 HZ PHE 1 9.157 -12.612 -10.548 10 H ASN 2 H ASN 2 7.490 -15.942 -4.089 11 HA ASN 2 HA ASN 2 5.554 -17.197 -2.408 12 HB2 ASN 2 HB2 ASN 2 7.408 -17.289 -0.717 13 HB3 ASN 2 HB3 ASN 2 8.035 -17.671 -2.335 14 HD21 ASN 2 HD21 ASN 2 9.857 -16.877 -0.361 15 HD22 ASN 2 HD22 ASN 2 10.421 -15.291 -0.729 16 H ALA 3 H ALA 3 5.382 -16.375 0.111 17 HA ALA 3 HA ALA 3 4.558 -14.737 1.551 18 HB1 ALA 3 HB1 ALA 3 5.603 -12.570 1.506 19 HB2 ALA 3 HB2 ALA 3 6.834 -13.843 1.242 20 HB3 ALA 3 HB3 ALA 3 6.275 -12.840 -0.126 21 HA PRO 4 HA PRO 4 1.456 -13.385 -1.737 22 HB2 PRO 4 HB2 PRO 4 -0.719 -14.933 -0.957 23 HB3 PRO 4 HB3 PRO 4 0.609 -15.621 -1.934 24 HG2 PRO 4 HG2 PRO 4 0.395 -15.709 1.123 25 HG3 PRO 4 HG3 PRO 4 0.501 -17.126 0.034 26 HD2 PRO 4 HD2 PRO 4 2.756 -16.128 1.191 27 HD3 PRO 4 HD3 PRO 4 2.832 -16.531 -0.567 28 H PHE 5 H PHE 5 -0.996 -12.518 -0.968 29 HA PHE 5 HA PHE 5 -1.842 -10.681 0.155 30 HB2 PHE 5 HB2 PHE 5 -0.728 -12.161 2.615 31 HB3 PHE 5 HB3 PHE 5 -1.792 -10.748 2.677 32 HD1 PHE 5 HD1 PHE 5 -4.128 -10.817 1.835 33 HD2 PHE 5 HD2 PHE 5 -1.685 -14.357 1.845 34 HE1 PHE 5 HE1 PHE 5 -6.161 -12.218 1.713 35 HE2 PHE 5 HE2 PHE 5 -3.724 -15.758 1.717 36 HZ PHE 5 HZ PHE 5 -5.966 -14.693 1.678 37 H ASP 6 H ASP 6 0.787 -10.419 -1.113 38 HA ASP 6 HA ASP 6 2.080 -8.435 0.674 39 HB2 ASP 6 HB2 ASP 6 3.626 -8.053 -1.216 40 HB3 ASP 6 HB3 ASP 6 3.500 -9.794 -0.857 41 H VAL 7 H VAL 7 -0.693 -8.526 -1.550 42 HA VAL 7 HA VAL 7 -0.259 -5.832 -2.552 43 HB VAL 7 HB VAL 7 -2.756 -7.623 -2.554 44 HG11 VAL 7 HG11 VAL 7 -2.259 -4.935 -3.977 45 HG12 VAL 7 HG12 VAL 7 -3.655 -6.012 -4.269 46 HG13 VAL 7 HG13 VAL 7 -3.449 -5.244 -2.679 47 HG21 VAL 7 HG21 VAL 7 -2.192 -7.963 -4.971 48 HG22 VAL 7 HG22 VAL 7 -0.743 -6.934 -4.798 49 HG23 VAL 7 HG23 VAL 7 -0.828 -8.509 -3.966 50 H GLY 8 H GLY 8 -2.530 -7.341 -0.059 51 HA2 GLY 8 HA2 GLY 8 -3.668 -4.849 0.673 52 HA3 GLY 8 HA3 GLY 8 -3.618 -6.293 1.718 53 H ILE 9 H ILE 9 -0.518 -6.354 1.633 54 HA ILE 9 HA ILE 9 -0.304 -4.475 3.917 55 HB ILE 9 HB ILE 9 1.654 -6.608 2.968 56 HG12 ILE 9 HG12 ILE 9 -0.572 -6.782 5.114 57 HG13 ILE 9 HG13 ILE 9 -0.611 -7.618 3.553 58 HG21 ILE 9 HG21 ILE 9 2.606 -6.410 5.272 59 HG22 ILE 9 HG22 ILE 9 2.631 -4.820 4.502 60 HG23 ILE 9 HG23 ILE 9 1.366 -5.198 5.705 61 HD11 ILE 9 HD11 ILE 9 1.274 -8.256 5.873 62 HD12 ILE 9 HD12 ILE 9 0.043 -9.290 5.121 63 HD13 ILE 9 HD13 ILE 9 1.518 -8.872 4.208 64 H LYS 10 H LYS 10 0.591 -4.599 0.452 65 HA LYS 10 HA LYS 10 2.739 -2.606 0.860 66 HB2 LYS 10 HB2 LYS 10 3.047 -4.410 -0.738 67 HB3 LYS 10 HB3 LYS 10 1.591 -3.927 -1.667 68 HG2 LYS 10 HG2 LYS 10 2.640 -1.698 -2.165 69 HG3 LYS 10 HG3 LYS 10 4.131 -2.207 -1.322 70 HD2 LYS 10 HD2 LYS 10 2.862 -3.533 -3.812 71 HD3 LYS 10 HD3 LYS 10 4.239 -2.403 -3.839 72 HE2 LYS 10 HE2 LYS 10 5.604 -4.016 -2.468 73 HE3 LYS 10 HE3 LYS 10 4.273 -5.203 -2.542 74 HZ1 LYS 10 HZ1 LYS 10 4.419 -5.237 -4.986 75 HZ2 LYS 10 HZ2 LYS 10 5.936 -5.671 -4.267 76 HZ3 LYS 10 HZ3 LYS 10 5.719 -4.082 -4.957 77 H LEU 11 H LEU 11 -0.589 -2.748 -0.741 78 HA LEU 11 HA LEU 11 -0.527 -0.222 -1.877 79 HB2 LEU 11 HB2 LEU 11 -2.822 -1.590 -0.360 80 HB3 LEU 11 HB3 LEU 11 -3.082 -0.064 -1.232 81 HG LEU 11 HG LEU 11 -2.071 -2.584 -2.659 82 HD11 LEU 11 HD11 LEU 11 -4.457 -2.886 -3.448 83 HD12 LEU 11 HD12 LEU 11 -4.958 -1.526 -2.405 84 HD13 LEU 11 HD13 LEU 11 -4.327 -3.031 -1.675 85 HD21 LEU 11 HD21 LEU 11 -2.909 -1.378 -4.724 86 HD22 LEU 11 HD22 LEU 11 -1.621 -0.455 -3.925 87 HD23 LEU 11 HD23 LEU 11 -3.325 0.039 -3.726 88 H SER 12 H SER 12 -1.253 -0.994 1.615 89 HA SER 12 HA SER 12 -1.741 1.758 2.266 90 HB2 SER 12 HB2 SER 12 -1.404 0.996 4.677 91 HB3 SER 12 HB3 SER 12 -2.552 0.016 3.722 92 HG SER 12 HG SER 12 0.189 -0.736 4.219 93 H GLY 13 H GLY 13 1.350 -0.127 2.029 94 HA2 GLY 13 HA2 GLY 13 2.921 1.881 3.352 95 HA3 GLY 13 HA3 GLY 13 3.529 0.689 2.176 96 H VAL 14 H VAL 14 1.728 1.479 -0.073 97 HA VAL 14 HA VAL 14 3.555 3.621 -0.964 98 HB VAL 14 HB VAL 14 1.504 1.924 -2.480 99 HG11 VAL 14 HG11 VAL 14 2.718 2.752 -4.554 100 HG12 VAL 14 HG12 VAL 14 1.864 4.063 -3.710 101 HG13 VAL 14 HG13 VAL 14 3.635 3.893 -3.532 102 HG21 VAL 14 HG21 VAL 14 4.592 1.756 -2.358 103 HG22 VAL 14 HG22 VAL 14 3.492 0.620 -1.541 104 HG23 VAL 14 HG23 VAL 14 3.526 0.692 -3.319 105 H GLN 15 H GLN 15 0.010 3.309 -0.234 106 HA GLN 15 HA GLN 15 -0.879 5.540 -1.617 107 HB2 GLN 15 HB2 GLN 15 -2.721 5.745 -0.028 108 HB3 GLN 15 HB3 GLN 15 -2.311 4.018 -0.167 109 HG2 GLN 15 HG2 GLN 15 -0.816 4.393 1.930 110 HG3 GLN 15 HG3 GLN 15 -1.611 5.970 2.139 111 HE21 GLN 15 HE21 GLN 15 -1.742 4.097 4.221 112 HE22 GLN 15 HE22 GLN 15 -3.354 3.489 4.308 113 H TYR 16 H TYR 16 1.279 5.523 1.257 114 HA TYR 16 HA TYR 16 0.566 8.277 1.957 115 HB2 TYR 16 HB2 TYR 16 1.603 6.127 3.427 116 HB3 TYR 16 HB3 TYR 16 3.086 7.029 3.088 117 HD1 TYR 16 HD1 TYR 16 -0.536 7.528 4.080 118 HD2 TYR 16 HD2 TYR 16 3.532 8.731 4.809 119 HE1 TYR 16 HE1 TYR 16 -1.288 8.884 5.989 120 HE2 TYR 16 HE2 TYR 16 2.784 10.019 6.781 121 HH TYR 16 HH TYR 16 -0.619 10.277 7.819 122 H GLN 17 H GLN 17 2.848 9.699 2.402 123 HA GLN 17 HA GLN 17 4.247 11.111 1.208 124 HB2 GLN 17 HB2 GLN 17 5.637 8.909 1.330 125 HB3 GLN 17 HB3 GLN 17 5.078 8.591 -0.327 126 HG2 GLN 17 HG2 GLN 17 6.025 11.033 -0.867 127 HG3 GLN 17 HG3 GLN 17 6.876 10.879 0.684 128 HE21 GLN 17 HE21 GLN 17 8.234 11.173 -1.874 129 HE22 GLN 17 HE22 GLN 17 9.058 9.690 -2.176 130 H GLN 18 H GLN 18 1.718 11.412 0.417 131 HA GLN 18 HA GLN 18 1.769 12.521 -2.082 132 HB2 GLN 18 HB2 GLN 18 1.528 9.548 -2.346 133 HB3 GLN 18 HB3 GLN 18 0.182 10.381 -3.127 134 HG2 GLN 18 HG2 GLN 18 1.565 11.614 -4.635 135 HG3 GLN 18 HG3 GLN 18 3.051 11.287 -3.733 136 HE21 GLN 18 HE21 GLN 18 3.710 10.695 -6.088 137 HE22 GLN 18 HE22 GLN 18 3.482 9.037 -6.510 138 H HIS 19 H HIS 19 -0.454 10.144 -0.375 139 HA HIS 19 HA HIS 19 -2.497 12.367 -0.368 140 HB2 HIS 19 HB2 HIS 19 -2.988 10.172 -1.646 141 HB3 HIS 19 HB3 HIS 19 -2.984 9.362 -0.057 142 HD1 HIS 19 HD1 HIS 19 -4.666 12.239 -1.872 143 HD2 HIS 19 HD2 HIS 19 -5.379 9.480 1.220 144 HE1 HIS 19 HE1 HIS 19 -7.077 12.578 -1.206 145 H SER 20 H SER 20 -0.232 12.203 1.538 146 HA SER 20 HA SER 20 -1.456 11.161 4.021 147 HB2 SER 20 HB2 SER 20 0.977 10.935 3.812 148 HB3 SER 20 HB3 SER 20 1.174 12.686 3.508 149 HG SER 20 HG SER 20 1.463 12.216 5.800 150 H GLN 21 H GLN 21 -0.374 14.391 2.617 151 HA GLN 21 HA GLN 21 -1.316 15.951 4.700 152 HB2 GLN 21 HB2 GLN 21 -1.450 17.841 3.155 153 HB3 GLN 21 HB3 GLN 21 -0.023 16.854 2.750 154 HG2 GLN 21 HG2 GLN 21 -1.355 15.816 0.827 155 HG3 GLN 21 HG3 GLN 21 -2.746 16.843 1.279 156 HE21 GLN 21 HE21 GLN 21 -2.589 17.709 -1.007 157 HE22 GLN 21 HE22 GLN 21 -1.406 18.925 -1.321 158 H ALA 22 H ALA 22 -3.258 14.334 2.087 159 HA ALA 22 HA ALA 22 -5.591 15.818 2.359 160 HB1 ALA 22 HB1 ALA 22 -5.377 12.783 1.946 161 HB2 ALA 22 HB2 ALA 22 -6.850 13.759 1.646 162 HB3 ALA 22 HB3 ALA 22 -5.371 14.049 0.676 163 H LEU 23 H LEU 23 -4.668 12.815 4.366 164 HA LEU 23 HA LEU 23 -6.827 13.448 6.265 165 HB2 LEU 23 HB2 LEU 23 -4.407 11.557 6.501 166 HB3 LEU 23 HB3 LEU 23 -5.408 12.027 7.892 167 HG LEU 23 HG LEU 23 -7.477 11.155 6.727 168 HD11 LEU 23 HD11 LEU 23 -5.439 9.899 4.767 169 HD12 LEU 23 HD12 LEU 23 -6.648 11.145 4.337 170 HD13 LEU 23 HD13 LEU 23 -7.182 9.523 4.837 171 HD21 LEU 23 HD21 LEU 23 -5.239 9.131 7.286 172 HD22 LEU 23 HD22 LEU 23 -6.989 8.762 7.259 173 HD23 LEU 23 HD23 LEU 23 -6.330 9.845 8.507 Start of MODEL 13 1 H1 PHE 1 H1 PHE 1 12.530 -14.031 0.860 2 HA PHE 1 HA PHE 1 10.665 -12.697 1.723 3 HB2 PHE 1 HB2 PHE 1 11.499 -10.359 1.224 4 HB3 PHE 1 HB3 PHE 1 12.802 -11.471 1.682 5 HD1 PHE 1 HD1 PHE 1 14.354 -12.429 -0.044 6 HD2 PHE 1 HD2 PHE 1 11.520 -9.345 -1.043 7 HE1 PHE 1 HE1 PHE 1 15.511 -12.054 -2.193 8 HE2 PHE 1 HE2 PHE 1 12.625 -9.040 -3.226 9 HZ PHE 1 HZ PHE 1 14.630 -10.385 -3.808 10 H ASN 2 H ASN 2 9.369 -14.172 -0.220 11 HA ASN 2 HA ASN 2 7.739 -12.034 -1.566 12 HB2 ASN 2 HB2 ASN 2 9.485 -12.872 -3.147 13 HB3 ASN 2 HB3 ASN 2 8.890 -14.538 -2.921 14 HD21 ASN 2 HD21 ASN 2 8.840 -13.880 -5.497 15 HD22 ASN 2 HD22 ASN 2 7.281 -13.361 -6.026 16 H ALA 3 H ALA 3 6.015 -12.409 -0.020 17 HA ALA 3 HA ALA 3 5.067 -15.257 0.218 18 HB1 ALA 3 HB1 ALA 3 6.012 -14.089 2.254 19 HB2 ALA 3 HB2 ALA 3 4.746 -12.834 2.093 20 HB3 ALA 3 HB3 ALA 3 4.297 -14.511 2.488 21 HA PRO 4 HA PRO 4 1.340 -13.638 -1.730 22 HB2 PRO 4 HB2 PRO 4 -0.714 -15.156 -0.651 23 HB3 PRO 4 HB3 PRO 4 0.590 -15.909 -1.622 24 HG2 PRO 4 HG2 PRO 4 0.531 -15.623 1.428 25 HG3 PRO 4 HG3 PRO 4 0.643 -17.160 0.511 26 HD2 PRO 4 HD2 PRO 4 2.921 -15.977 1.401 27 HD3 PRO 4 HD3 PRO 4 2.899 -16.575 -0.296 28 H PHE 5 H PHE 5 -0.988 -12.699 -1.077 29 HA PHE 5 HA PHE 5 -2.034 -10.949 -0.032 30 HB2 PHE 5 HB2 PHE 5 -1.932 -12.941 1.791 31 HB3 PHE 5 HB3 PHE 5 -0.924 -11.788 2.680 32 HD1 PHE 5 HD2 PHE 5 -4.256 -12.420 1.118 33 HD2 PHE 5 HD1 PHE 5 -2.027 -9.728 3.627 34 HE1 PHE 5 HE2 PHE 5 -6.360 -11.327 1.818 35 HE2 PHE 5 HE1 PHE 5 -4.125 -8.584 4.259 36 HZ PHE 5 HZ PHE 5 -6.301 -9.399 3.381 37 H ASP 6 H ASP 6 0.806 -10.569 -1.041 38 HA ASP 6 HA ASP 6 1.818 -8.503 0.830 39 HB2 ASP 6 HB2 ASP 6 2.778 -9.603 -1.866 40 HB3 ASP 6 HB3 ASP 6 3.328 -8.024 -1.289 41 H VAL 7 H VAL 7 -0.642 -8.643 -1.751 42 HA VAL 7 HA VAL 7 -0.221 -5.882 -2.528 43 HB VAL 7 HB VAL 7 -2.784 -7.575 -2.684 44 HG11 VAL 7 HG11 VAL 7 -3.526 -5.845 -4.346 45 HG12 VAL 7 HG12 VAL 7 -3.281 -5.116 -2.737 46 HG13 VAL 7 HG13 VAL 7 -2.054 -4.883 -4.019 47 HG21 VAL 7 HG21 VAL 7 -2.172 -7.810 -5.112 48 HG22 VAL 7 HG22 VAL 7 -0.635 -6.943 -4.817 49 HG23 VAL 7 HG23 VAL 7 -0.925 -8.545 -4.078 50 H GLY 8 H GLY 8 -2.340 -7.619 -0.083 51 HA2 GLY 8 HA2 GLY 8 -3.619 -5.292 0.847 52 HA3 GLY 8 HA3 GLY 8 -3.392 -6.774 1.806 53 H ILE 9 H ILE 9 -0.233 -6.340 1.521 54 HA ILE 9 HA ILE 9 -0.182 -4.416 3.831 55 HB ILE 9 HB ILE 9 1.814 -6.631 3.280 56 HG12 ILE 9 HG12 ILE 9 -0.716 -6.886 5.047 57 HG13 ILE 9 HG13 ILE 9 -0.500 -7.671 3.473 58 HG21 ILE 9 HG21 ILE 9 2.420 -6.382 5.652 59 HG22 ILE 9 HG22 ILE 9 2.373 -4.740 5.020 60 HG23 ILE 9 HG23 ILE 9 1.001 -5.339 5.971 61 HD11 ILE 9 HD11 ILE 9 1.141 -8.302 5.986 62 HD12 ILE 9 HD12 ILE 9 -0.036 -9.335 5.156 63 HD13 ILE 9 HD13 ILE 9 1.500 -8.927 4.345 64 H LYS 10 H LYS 10 0.061 -3.865 0.774 65 HA LYS 10 HA LYS 10 2.543 -2.234 1.121 66 HB2 LYS 10 HB2 LYS 10 1.921 -3.944 -1.342 67 HB3 LYS 10 HB3 LYS 10 3.199 -2.701 -1.253 68 HG2 LYS 10 HG2 LYS 10 4.281 -3.948 0.683 69 HG3 LYS 10 HG3 LYS 10 3.015 -5.180 0.563 70 HD2 LYS 10 HD2 LYS 10 4.782 -6.204 -0.582 71 HD3 LYS 10 HD3 LYS 10 3.845 -5.508 -1.934 72 HE2 LYS 10 HE2 LYS 10 5.500 -3.557 -1.956 73 HE3 LYS 10 HE3 LYS 10 6.370 -4.318 -0.593 74 HZ1 LYS 10 HZ1 LYS 10 6.804 -6.311 -2.014 75 HZ2 LYS 10 HZ2 LYS 10 7.487 -4.863 -2.678 76 HZ3 LYS 10 HZ3 LYS 10 6.019 -5.515 -3.355 77 H LEU 11 H LEU 11 -0.472 -2.658 -1.013 78 HA LEU 11 HA LEU 11 -0.580 -0.168 -1.975 79 HB2 LEU 11 HB2 LEU 11 -2.879 -0.250 -2.167 80 HB3 LEU 11 HB3 LEU 11 -2.481 -1.976 -2.029 81 HG LEU 11 HG LEU 11 -3.677 -0.101 0.109 82 HD11 LEU 11 HD11 LEU 11 -5.747 -1.446 -0.175 83 HD12 LEU 11 HD12 LEU 11 -4.942 -2.462 -1.406 84 HD13 LEU 11 HD13 LEU 11 -5.247 -0.729 -1.728 85 HD21 LEU 11 HD21 LEU 11 -2.317 -2.681 0.579 86 HD22 LEU 11 HD22 LEU 11 -4.046 -2.867 0.939 87 HD23 LEU 11 HD23 LEU 11 -3.119 -1.607 1.758 88 H SER 12 H SER 12 -0.867 -0.848 1.580 89 HA SER 12 HA SER 12 -1.790 1.882 2.099 90 HB2 SER 12 HB2 SER 12 -2.297 -0.103 3.610 91 HB3 SER 12 HB3 SER 12 -0.591 -0.075 4.144 92 HG SER 12 HG SER 12 -1.061 2.202 4.813 93 H GLY 13 H GLY 13 1.383 0.003 2.357 94 HA2 GLY 13 HA2 GLY 13 2.896 2.121 3.426 95 HA3 GLY 13 HA3 GLY 13 3.546 0.869 2.331 96 H VAL 14 H VAL 14 1.764 1.588 0.016 97 HA VAL 14 HA VAL 14 3.589 3.700 -0.931 98 HB VAL 14 HB VAL 14 1.556 2.000 -2.454 99 HG11 VAL 14 HG11 VAL 14 2.850 2.764 -4.488 100 HG12 VAL 14 HG12 VAL 14 2.023 4.114 -3.681 101 HG13 VAL 14 HG13 VAL 14 3.784 3.888 -3.462 102 HG21 VAL 14 HG21 VAL 14 4.632 1.747 -2.179 103 HG22 VAL 14 HG22 VAL 14 3.443 0.628 -1.463 104 HG23 VAL 14 HG23 VAL 14 3.598 0.741 -3.230 105 H GLN 15 H GLN 15 0.028 3.409 -0.170 106 HA GLN 15 HA GLN 15 -0.710 5.673 -1.655 107 HB2 GLN 15 HB2 GLN 15 -2.739 5.834 -0.407 108 HB3 GLN 15 HB3 GLN 15 -2.300 4.120 -0.499 109 HG2 GLN 15 HG2 GLN 15 -2.901 4.257 1.752 110 HG3 GLN 15 HG3 GLN 15 -1.176 4.650 1.913 111 HE21 GLN 15 HE21 GLN 15 -3.044 5.344 3.938 112 HE22 GLN 15 HE22 GLN 15 -3.212 7.057 3.955 113 H TYR 16 H TYR 16 1.199 5.546 1.337 114 HA TYR 16 HA TYR 16 0.592 8.295 2.060 115 HB2 TYR 16 HB2 TYR 16 1.866 6.120 3.405 116 HB3 TYR 16 HB3 TYR 16 3.202 7.226 3.082 117 HD1 TYR 16 HD1 TYR 16 -0.425 7.227 4.148 118 HD2 TYR 16 HD2 TYR 16 3.482 8.878 4.867 119 HE1 TYR 16 HE1 TYR 16 -1.308 8.447 6.094 120 HE2 TYR 16 HE2 TYR 16 2.611 10.047 6.862 121 HH TYR 16 HH TYR 16 -0.817 10.035 7.817 122 H GLN 17 H GLN 17 2.821 9.762 2.397 123 HA GLN 17 HA GLN 17 4.216 11.168 1.220 124 HB2 GLN 17 HB2 GLN 17 5.562 8.945 1.216 125 HB3 GLN 17 HB3 GLN 17 4.996 8.717 -0.448 126 HG2 GLN 17 HG2 GLN 17 5.971 11.363 -0.572 127 HG3 GLN 17 HG3 GLN 17 7.036 10.676 0.658 128 HE21 GLN 17 HE21 GLN 17 5.729 10.158 -2.711 129 HE22 GLN 17 HE22 GLN 17 7.130 9.339 -3.290 130 H GLN 18 H GLN 18 1.638 11.420 0.469 131 HA GLN 18 HA GLN 18 1.667 12.646 -2.012 132 HB2 GLN 18 HB2 GLN 18 1.240 9.645 -2.237 133 HB3 GLN 18 HB3 GLN 18 0.044 10.608 -3.093 134 HG2 GLN 18 HG2 GLN 18 2.724 11.665 -3.812 135 HG3 GLN 18 HG3 GLN 18 2.668 9.912 -4.043 136 HE21 GLN 18 HE21 GLN 18 0.359 12.743 -4.552 137 HE22 GLN 18 HE22 GLN 18 -0.048 12.267 -6.158 138 H HIS 19 H HIS 19 -0.548 10.233 -0.352 139 HA HIS 19 HA HIS 19 -2.598 12.434 -0.342 140 HB2 HIS 19 HB2 HIS 19 -2.955 10.209 -1.641 141 HB3 HIS 19 HB3 HIS 19 -3.104 9.432 -0.048 142 HD1 HIS 19 HD1 HIS 19 -5.526 9.431 0.685 143 HD2 HIS 19 HD2 HIS 19 -4.621 12.593 -1.933 144 HE1 HIS 19 HE1 HIS 19 -7.717 10.631 0.276 145 H SER 20 H SER 20 -0.313 12.101 1.610 146 HA SER 20 HA SER 20 -1.779 11.396 4.104 147 HB2 SER 20 HB2 SER 20 0.541 10.609 3.852 148 HB3 SER 20 HB3 SER 20 1.138 12.257 3.564 149 HG SER 20 HG SER 20 0.419 12.752 5.777 150 H GLN 21 H GLN 21 -0.341 14.289 2.334 151 HA GLN 21 HA GLN 21 -0.691 16.046 4.540 152 HB2 GLN 21 HB2 GLN 21 -0.779 16.784 1.544 153 HB3 GLN 21 HB3 GLN 21 -0.674 17.909 2.923 154 HG2 GLN 21 HG2 GLN 21 1.563 17.761 2.155 155 HG3 GLN 21 HG3 GLN 21 1.536 16.732 3.598 156 HE21 GLN 21 HE21 GLN 21 2.285 14.487 3.217 157 HE22 GLN 21 HE22 GLN 21 2.553 13.870 1.628 158 H ALA 22 H ALA 22 -3.017 14.696 2.119 159 HA ALA 22 HA ALA 22 -5.095 16.629 3.004 160 HB1 ALA 22 HB1 ALA 22 -6.512 15.505 1.339 161 HB2 ALA 22 HB2 ALA 22 -4.936 15.931 0.606 162 HB3 ALA 22 HB3 ALA 22 -5.269 14.240 1.088 163 H LEU 23 H LEU 23 -4.124 15.236 5.300 164 HA LEU 23 HA LEU 23 -6.596 13.919 6.096 165 HB2 LEU 23 HB2 LEU 23 -5.236 12.121 4.837 166 HB3 LEU 23 HB3 LEU 23 -3.994 12.261 6.101 167 HG LEU 23 HG LEU 23 -6.952 11.463 6.558 168 HD11 LEU 23 HD11 LEU 23 -6.095 9.128 6.818 169 HD12 LEU 23 HD12 LEU 23 -4.443 9.678 6.406 170 HD13 LEU 23 HD13 LEU 23 -5.752 9.758 5.188 171 HD21 LEU 23 HD21 LEU 23 -6.024 12.357 8.675 172 HD22 LEU 23 HD22 LEU 23 -4.524 11.396 8.472 173 HD23 LEU 23 HD23 LEU 23 -6.085 10.593 8.798 Start of MODEL 14 1 H1 PHE 1 H1 PHE 1 6.801 -9.569 -4.961 2 HA PHE 1 HA PHE 1 4.244 -9.712 -6.467 3 HB2 PHE 1 HB2 PHE 1 5.625 -9.992 -8.603 4 HB3 PHE 1 HB3 PHE 1 5.719 -8.391 -7.854 5 HD1 PHE 1 HD2 PHE 1 7.748 -7.593 -6.730 6 HD2 PHE 1 HD1 PHE 1 7.645 -11.513 -8.510 7 HE1 PHE 1 HE2 PHE 1 10.204 -7.750 -6.531 8 HE2 PHE 1 HE1 PHE 1 10.100 -11.672 -8.289 9 HZ PHE 1 HZ PHE 1 11.389 -9.793 -7.302 10 H ASN 2 H ASN 2 5.197 -11.431 -4.249 11 HA ASN 2 HA ASN 2 5.524 -14.019 -5.748 12 HB2 ASN 2 HB2 ASN 2 6.051 -13.239 -2.843 13 HB3 ASN 2 HB3 ASN 2 5.719 -14.922 -3.304 14 HD21 ASN 2 HD21 ASN 2 7.881 -12.152 -4.421 15 HD22 ASN 2 HD22 ASN 2 9.195 -13.206 -4.793 16 H ALA 3 H ALA 3 3.302 -12.391 -3.285 17 HA ALA 3 HA ALA 3 1.269 -14.473 -4.053 18 HB1 ALA 3 HB1 ALA 3 0.964 -14.909 -1.594 19 HB2 ALA 3 HB2 ALA 3 2.680 -15.118 -2.023 20 HB3 ALA 3 HB3 ALA 3 2.131 -13.609 -1.226 21 HA PRO 4 HA PRO 4 -1.340 -10.841 -3.953 22 HB2 PRO 4 HB2 PRO 4 -3.801 -11.789 -3.081 23 HB3 PRO 4 HB3 PRO 4 -3.094 -12.294 -4.650 24 HG2 PRO 4 HG2 PRO 4 -2.829 -13.779 -1.985 25 HG3 PRO 4 HG3 PRO 4 -3.503 -14.437 -3.511 26 HD2 PRO 4 HD2 PRO 4 -0.898 -14.898 -2.924 27 HD3 PRO 4 HD3 PRO 4 -1.280 -14.349 -4.593 28 H PHE 5 H PHE 5 -0.704 -12.672 -0.913 29 HA PHE 5 HA PHE 5 -2.163 -10.963 0.810 30 HB2 PHE 5 HB2 PHE 5 0.499 -12.364 1.451 31 HB3 PHE 5 HB3 PHE 5 -0.720 -11.813 2.621 32 HD1 PHE 5 HD2 PHE 5 -3.226 -12.733 2.126 33 HD2 PHE 5 HD1 PHE 5 0.404 -14.705 0.924 34 HE1 PHE 5 HE2 PHE 5 -4.487 -14.816 1.721 35 HE2 PHE 5 HE1 PHE 5 -0.855 -16.793 0.558 36 HZ PHE 5 HZ PHE 5 -3.308 -16.851 0.929 37 H ASP 6 H ASP 6 1.240 -10.719 -0.500 38 HA ASP 6 HA ASP 6 2.007 -8.461 0.965 39 HB2 ASP 6 HB2 ASP 6 2.658 -9.172 -1.955 40 HB3 ASP 6 HB3 ASP 6 3.440 -7.838 -1.062 41 H VAL 7 H VAL 7 -0.302 -8.577 -1.821 42 HA VAL 7 HA VAL 7 -0.113 -5.836 -2.491 43 HB VAL 7 HB VAL 7 -2.603 -7.632 -2.589 44 HG11 VAL 7 HG11 VAL 7 -3.536 -5.933 -4.186 45 HG12 VAL 7 HG12 VAL 7 -3.309 -5.240 -2.565 46 HG13 VAL 7 HG13 VAL 7 -2.143 -4.864 -3.866 47 HG21 VAL 7 HG21 VAL 7 -0.663 -6.769 -4.832 48 HG22 VAL 7 HG22 VAL 7 -0.692 -8.390 -4.098 49 HG23 VAL 7 HG23 VAL 7 -2.096 -7.817 -5.020 50 H GLY 8 H GLY 8 -2.291 -7.497 -0.047 51 HA2 GLY 8 HA2 GLY 8 -3.471 -5.052 0.812 52 HA3 GLY 8 HA3 GLY 8 -3.436 -6.559 1.760 53 H ILE 9 H ILE 9 -0.231 -6.411 1.569 54 HA ILE 9 HA ILE 9 -0.023 -4.458 3.842 55 HB ILE 9 HB ILE 9 1.910 -6.733 3.277 56 HG12 ILE 9 HG12 ILE 9 -0.626 -6.969 5.018 57 HG13 ILE 9 HG13 ILE 9 -0.330 -7.810 3.478 58 HG21 ILE 9 HG21 ILE 9 2.449 -4.768 4.917 59 HG22 ILE 9 HG22 ILE 9 1.140 -5.390 5.952 60 HG23 ILE 9 HG23 ILE 9 2.580 -6.394 5.612 61 HD11 ILE 9 HD11 ILE 9 0.128 -9.401 5.229 62 HD12 ILE 9 HD12 ILE 9 1.690 -8.949 4.489 63 HD13 ILE 9 HD13 ILE 9 1.214 -8.282 6.084 64 H LYS 10 H LYS 10 -0.097 -3.408 1.258 65 HA LYS 10 HA LYS 10 2.603 -2.297 1.075 66 HB2 LYS 10 HB2 LYS 10 2.934 -4.398 -0.189 67 HB3 LYS 10 HB3 LYS 10 1.542 -4.037 -1.217 68 HG2 LYS 10 HG2 LYS 10 2.790 -2.713 -2.615 69 HG3 LYS 10 HG3 LYS 10 3.408 -1.732 -1.288 70 HD2 LYS 10 HD2 LYS 10 4.577 -4.458 -2.058 71 HD3 LYS 10 HD3 LYS 10 5.184 -2.914 -2.698 72 HE2 LYS 10 HE2 LYS 10 5.150 -3.558 0.319 73 HE3 LYS 10 HE3 LYS 10 6.524 -3.855 -0.772 74 HZ1 LYS 10 HZ1 LYS 10 5.352 -1.134 -0.116 75 HZ2 LYS 10 HZ2 LYS 10 6.601 -1.430 -1.303 76 HZ3 LYS 10 HZ3 LYS 10 6.873 -1.773 0.371 77 H LEU 11 H LEU 11 -0.531 -2.641 -0.883 78 HA LEU 11 HA LEU 11 -0.616 -0.130 -1.980 79 HB2 LEU 11 HB2 LEU 11 -2.815 -1.601 -0.414 80 HB3 LEU 11 HB3 LEU 11 -3.154 -0.071 -1.256 81 HG LEU 11 HG LEU 11 -2.132 -2.579 -2.711 82 HD11 LEU 11 HD11 LEU 11 -5.002 -1.485 -2.458 83 HD12 LEU 11 HD12 LEU 11 -4.385 -2.987 -1.707 84 HD13 LEU 11 HD13 LEU 11 -4.496 -2.861 -3.483 85 HD21 LEU 11 HD21 LEU 11 -1.642 -0.495 -4.002 86 HD22 LEU 11 HD22 LEU 11 -3.310 0.092 -3.747 87 HD23 LEU 11 HD23 LEU 11 -3.000 -1.342 -4.759 88 H SER 12 H SER 12 -1.286 -0.853 1.573 89 HA SER 12 HA SER 12 -1.813 1.915 2.163 90 HB2 SER 12 HB2 SER 12 -0.762 -0.316 3.991 91 HB3 SER 12 HB3 SER 12 -1.146 1.340 4.539 92 HG SER 12 HG SER 12 -3.075 -0.393 3.321 93 H GLY 13 H GLY 13 1.250 -0.100 2.430 94 HA2 GLY 13 HA2 GLY 13 2.927 1.892 3.362 95 HA3 GLY 13 HA3 GLY 13 3.467 0.600 2.257 96 H VAL 14 H VAL 14 1.726 1.518 -0.022 97 HA VAL 14 HA VAL 14 3.574 3.679 -0.920 98 HB VAL 14 HB VAL 14 1.666 1.856 -2.470 99 HG11 VAL 14 HG11 VAL 14 2.922 2.677 -4.495 100 HG12 VAL 14 HG12 VAL 14 1.991 3.973 -3.713 101 HG13 VAL 14 HG13 VAL 14 3.761 3.880 -3.477 102 HG21 VAL 14 HG21 VAL 14 4.759 1.814 -2.220 103 HG22 VAL 14 HG22 VAL 14 3.664 0.684 -1.392 104 HG23 VAL 14 HG23 VAL 14 3.760 0.679 -3.170 105 H GLN 15 H GLN 15 0.049 3.147 -0.288 106 HA GLN 15 HA GLN 15 -0.984 5.333 -1.674 107 HB2 GLN 15 HB2 GLN 15 -2.403 3.710 -0.449 108 HB3 GLN 15 HB3 GLN 15 -1.737 4.256 1.114 109 HG2 GLN 15 HG2 GLN 15 -2.851 6.473 0.838 110 HG3 GLN 15 HG3 GLN 15 -3.355 6.044 -0.816 111 HE21 GLN 15 HE21 GLN 15 -3.639 4.742 2.626 112 HE22 GLN 15 HE22 GLN 15 -5.248 4.171 2.398 113 H TYR 16 H TYR 16 0.760 5.269 1.493 114 HA TYR 16 HA TYR 16 0.182 7.823 2.338 115 HB2 TYR 16 HB2 TYR 16 2.006 7.667 3.830 116 HB3 TYR 16 HB3 TYR 16 1.808 5.959 3.446 117 HD1 TYR 16 HD1 TYR 16 3.032 5.628 0.807 118 HD2 TYR 16 HD2 TYR 16 4.350 8.138 4.038 119 HE1 TYR 16 HE1 TYR 16 5.323 5.563 -0.086 120 HE2 TYR 16 HE2 TYR 16 6.634 8.088 3.138 121 HH TYR 16 HH TYR 16 8.062 7.318 1.389 122 H GLN 17 H GLN 17 2.058 9.673 2.591 123 HA GLN 17 HA GLN 17 3.038 11.429 1.532 124 HB2 GLN 17 HB2 GLN 17 4.760 9.664 1.135 125 HB3 GLN 17 HB3 GLN 17 4.104 9.370 -0.486 126 HG2 GLN 17 HG2 GLN 17 4.680 12.294 0.066 127 HG3 GLN 17 HG3 GLN 17 6.113 11.268 0.169 128 HE21 GLN 17 HE21 GLN 17 6.544 9.723 -1.747 129 HE22 GLN 17 HE22 GLN 17 6.173 10.363 -3.303 130 H GLN 18 H GLN 18 0.433 11.295 1.238 131 HA GLN 18 HA GLN 18 -0.088 12.896 -0.982 132 HB2 GLN 18 HB2 GLN 18 0.177 11.030 -2.543 133 HB3 GLN 18 HB3 GLN 18 -0.853 9.963 -1.559 134 HG2 GLN 18 HG2 GLN 18 -2.846 11.291 -2.135 135 HG3 GLN 18 HG3 GLN 18 -1.843 12.609 -2.788 136 HE21 GLN 18 HE21 GLN 18 -2.220 12.598 -5.102 137 HE22 GLN 18 HE22 GLN 18 -2.187 11.155 -6.039 138 H HIS 19 H HIS 19 -1.665 10.088 0.816 139 HA HIS 19 HA HIS 19 -3.719 12.085 1.737 140 HB2 HIS 19 HB2 HIS 19 -4.362 10.434 -0.157 141 HB3 HIS 19 HB3 HIS 19 -4.273 9.145 1.068 142 HD1 HIS 19 HD1 HIS 19 -6.828 9.564 -0.286 143 HD2 HIS 19 HD2 HIS 19 -5.770 11.796 3.122 144 HE1 HIS 19 HE1 HIS 19 -9.003 10.411 0.683 145 H SER 20 H SER 20 -1.363 11.729 3.171 146 HA SER 20 HA SER 20 -2.343 10.081 5.509 147 HB2 SER 20 HB2 SER 20 -0.368 9.031 4.322 148 HB3 SER 20 HB3 SER 20 0.542 10.551 4.548 149 HG SER 20 HG SER 20 -0.437 8.892 6.684 150 H GLN 21 H GLN 21 -3.172 12.756 5.052 151 HA GLN 21 HA GLN 21 -1.271 14.527 6.358 152 HB2 GLN 21 HB2 GLN 21 -3.148 15.119 4.625 153 HB3 GLN 21 HB3 GLN 21 -4.260 15.121 6.018 154 HG2 GLN 21 HG2 GLN 21 -1.715 16.852 5.610 155 HG3 GLN 21 HG3 GLN 21 -3.390 17.418 5.477 156 HE21 GLN 21 HE21 GLN 21 -4.810 17.135 7.566 157 HE22 GLN 21 HE22 GLN 21 -3.988 17.438 9.055 158 H ALA 22 H ALA 22 -4.310 12.710 7.273 159 HA ALA 22 HA ALA 22 -4.293 13.622 9.996 160 HB1 ALA 22 HB1 ALA 22 -6.315 12.594 8.964 161 HB2 ALA 22 HB2 ALA 22 -5.457 11.026 8.822 162 HB3 ALA 22 HB3 ALA 22 -5.828 11.703 10.438 163 H LEU 23 H LEU 23 -2.728 10.780 8.305 164 HA LEU 23 HA LEU 23 -1.059 9.393 9.039 165 HB2 LEU 23 HB2 LEU 23 -0.240 11.657 10.176 166 HB3 LEU 23 HB3 LEU 23 -0.769 10.871 11.685 167 HG LEU 23 HG LEU 23 1.589 10.556 11.446 168 HD11 LEU 23 HD11 LEU 23 1.836 8.109 11.550 169 HD12 LEU 23 HD12 LEU 23 0.277 7.859 10.722 170 HD13 LEU 23 HD13 LEU 23 0.316 8.589 12.356 171 HD21 LEU 23 HD21 LEU 23 1.253 9.171 8.719 172 HD22 LEU 23 HD22 LEU 23 2.756 9.560 9.579 173 HD23 LEU 23 HD23 LEU 23 1.743 10.877 8.929 Start of MODEL 15 1 H1 PHE 1 H1 PHE 1 8.530 -12.533 -6.458 2 HA PHE 1 HA PHE 1 8.121 -10.321 -4.517 3 HB2 PHE 1 HB2 PHE 1 8.936 -8.687 -6.285 4 HB3 PHE 1 HB3 PHE 1 10.188 -9.778 -5.660 5 HD1 PHE 1 HD1 PHE 1 11.080 -11.651 -7.011 6 HD2 PHE 1 HD2 PHE 1 8.198 -8.917 -8.679 7 HE1 PHE 1 HE1 PHE 1 11.614 -12.467 -9.282 8 HE2 PHE 1 HE2 PHE 1 8.696 -9.778 -10.940 9 HZ PHE 1 HZ PHE 1 10.415 -11.544 -11.254 10 H ASN 2 H ASN 2 6.071 -12.156 -5.233 11 HA ASN 2 HA ASN 2 4.155 -10.159 -6.110 12 HB2 ASN 2 HB2 ASN 2 3.275 -11.525 -8.068 13 HB3 ASN 2 HB3 ASN 2 4.846 -10.763 -8.383 14 HD21 ASN 2 HD21 ASN 2 6.853 -12.150 -8.346 15 HD22 ASN 2 HD22 ASN 2 6.682 -13.852 -8.544 16 H ALA 3 H ALA 3 2.206 -10.648 -4.937 17 HA ALA 3 HA ALA 3 1.280 -13.341 -4.679 18 HB1 ALA 3 HB1 ALA 3 2.899 -12.139 -2.352 19 HB2 ALA 3 HB2 ALA 3 1.662 -13.391 -2.068 20 HB3 ALA 3 HB3 ALA 3 3.089 -13.765 -3.068 21 HA PRO 4 HA PRO 4 -2.140 -10.682 -3.585 22 HB2 PRO 4 HB2 PRO 4 -3.935 -12.395 -2.323 23 HB3 PRO 4 HB3 PRO 4 -3.505 -12.554 -4.056 24 HG2 PRO 4 HG2 PRO 4 -2.280 -14.113 -1.736 25 HG3 PRO 4 HG3 PRO 4 -2.988 -14.780 -3.231 26 HD2 PRO 4 HD2 PRO 4 -0.273 -14.400 -3.052 27 HD3 PRO 4 HD3 PRO 4 -1.125 -13.984 -4.587 28 H PHE 5 H PHE 5 -0.703 -12.626 -0.818 29 HA PHE 5 HA PHE 5 -1.838 -10.874 1.179 30 HB2 PHE 5 HB2 PHE 5 -0.043 -11.750 2.707 31 HB3 PHE 5 HB3 PHE 5 -1.002 -13.027 1.928 32 HD1 PHE 5 HD1 PHE 5 2.280 -11.164 1.702 33 HD2 PHE 5 HD2 PHE 5 0.111 -14.727 0.618 34 HE1 PHE 5 HE1 PHE 5 4.340 -12.134 0.736 35 HE2 PHE 5 HE2 PHE 5 2.195 -15.726 -0.252 36 HZ PHE 5 HZ PHE 5 4.306 -14.417 -0.243 37 H ASP 6 H ASP 6 1.053 -10.694 -1.003 38 HA ASP 6 HA ASP 6 2.143 -8.469 0.544 39 HB2 ASP 6 HB2 ASP 6 3.471 -10.173 -0.873 40 HB3 ASP 6 HB3 ASP 6 2.933 -9.258 -2.304 41 H VAL 7 H VAL 7 -0.716 -8.500 -1.285 42 HA VAL 7 HA VAL 7 -0.200 -5.837 -2.505 43 HB VAL 7 HB VAL 7 -2.639 -7.702 -2.521 44 HG11 VAL 7 HG11 VAL 7 -3.436 -5.357 -2.515 45 HG12 VAL 7 HG12 VAL 7 -2.296 -4.931 -3.832 46 HG13 VAL 7 HG13 VAL 7 -3.644 -6.062 -4.134 47 HG21 VAL 7 HG21 VAL 7 -0.741 -6.811 -4.778 48 HG22 VAL 7 HG22 VAL 7 -0.685 -8.399 -3.963 49 HG23 VAL 7 HG23 VAL 7 -2.115 -7.947 -4.929 50 H GLY 8 H GLY 8 -2.499 -7.361 -0.020 51 HA2 GLY 8 HA2 GLY 8 -3.616 -4.889 0.710 52 HA3 GLY 8 HA3 GLY 8 -3.549 -6.314 1.780 53 H ILE 9 H ILE 9 -0.579 -6.477 1.936 54 HA ILE 9 HA ILE 9 -0.363 -4.474 4.094 55 HB ILE 9 HB ILE 9 1.657 -6.576 3.167 56 HG12 ILE 9 HG12 ILE 9 -0.322 -7.839 3.806 57 HG13 ILE 9 HG13 ILE 9 0.843 -7.954 5.124 58 HG21 ILE 9 HG21 ILE 9 2.569 -6.325 5.539 59 HG22 ILE 9 HG22 ILE 9 2.786 -4.891 4.519 60 HG23 ILE 9 HG23 ILE 9 1.497 -4.913 5.756 61 HD11 ILE 9 HD11 ILE 9 -0.486 -6.162 6.391 62 HD12 ILE 9 HD12 ILE 9 -1.693 -6.189 5.064 63 HD13 ILE 9 HD13 ILE 9 -1.413 -7.645 6.045 64 H LYS 10 H LYS 10 0.512 -4.581 0.675 65 HA LYS 10 HA LYS 10 2.694 -2.617 1.106 66 HB2 LYS 10 HB2 LYS 10 2.876 -4.622 -0.343 67 HB3 LYS 10 HB3 LYS 10 1.632 -3.952 -1.448 68 HG2 LYS 10 HG2 LYS 10 3.150 -1.988 -1.927 69 HG3 LYS 10 HG3 LYS 10 4.344 -2.650 -0.771 70 HD2 LYS 10 HD2 LYS 10 4.408 -4.790 -2.164 71 HD3 LYS 10 HD3 LYS 10 3.388 -3.996 -3.390 72 HE2 LYS 10 HE2 LYS 10 5.166 -2.366 -3.875 73 HE3 LYS 10 HE3 LYS 10 6.114 -2.880 -2.453 74 HZ1 LYS 10 HZ1 LYS 10 7.016 -3.857 -4.530 75 HZ2 LYS 10 HZ2 LYS 10 5.500 -4.677 -4.818 76 HZ3 LYS 10 HZ3 LYS 10 6.476 -5.086 -3.434 77 H LEU 11 H LEU 11 -0.580 -2.813 -0.575 78 HA LEU 11 HA LEU 11 -0.508 -0.368 -1.872 79 HB2 LEU 11 HB2 LEU 11 -2.799 -1.693 -0.309 80 HB3 LEU 11 HB3 LEU 11 -3.072 -0.217 -1.245 81 HG LEU 11 HG LEU 11 -2.031 -2.814 -2.514 82 HD11 LEU 11 HD11 LEU 11 -4.399 -3.128 -3.336 83 HD12 LEU 11 HD12 LEU 11 -4.908 -1.720 -2.363 84 HD13 LEU 11 HD13 LEU 11 -4.305 -3.194 -1.554 85 HD21 LEU 11 HD21 LEU 11 -1.567 -0.705 -3.896 86 HD22 LEU 11 HD22 LEU 11 -3.308 -0.333 -3.841 87 HD23 LEU 11 HD23 LEU 11 -2.731 -1.799 -4.663 88 H SER 12 H SER 12 -1.286 -0.913 1.665 89 HA SER 12 HA SER 12 -1.827 1.837 2.184 90 HB2 SER 12 HB2 SER 12 -2.325 0.080 3.848 91 HB3 SER 12 HB3 SER 12 -0.576 -0.244 4.077 92 HG SER 12 HG SER 12 -1.399 1.320 5.654 93 H GLY 13 H GLY 13 1.291 -0.088 2.370 94 HA2 GLY 13 HA2 GLY 13 2.914 1.970 3.299 95 HA3 GLY 13 HA3 GLY 13 3.490 0.664 2.229 96 H VAL 14 H VAL 14 1.624 1.559 -0.062 97 HA VAL 14 HA VAL 14 3.534 3.627 -1.025 98 HB VAL 14 HB VAL 14 1.500 1.925 -2.541 99 HG11 VAL 14 HG11 VAL 14 1.976 4.052 -3.755 100 HG12 VAL 14 HG12 VAL 14 3.737 3.808 -3.546 101 HG13 VAL 14 HG13 VAL 14 2.789 2.695 -4.573 102 HG21 VAL 14 HG21 VAL 14 4.579 1.674 -2.274 103 HG22 VAL 14 HG22 VAL 14 3.390 0.575 -1.526 104 HG23 VAL 14 HG23 VAL 14 3.531 0.650 -3.299 105 H GLN 15 H GLN 15 -0.057 3.257 -0.397 106 HA GLN 15 HA GLN 15 -0.857 5.656 -1.615 107 HB2 GLN 15 HB2 GLN 15 -1.885 4.085 0.787 108 HB3 GLN 15 HB3 GLN 15 -2.372 5.783 0.712 109 HG2 GLN 15 HG2 GLN 15 -4.091 4.446 -0.339 110 HG3 GLN 15 HG3 GLN 15 -3.354 5.545 -1.517 111 HE21 GLN 15 HE21 GLN 15 -4.486 2.346 -1.293 112 HE22 GLN 15 HE22 GLN 15 -3.513 1.724 -2.571 113 H TYR 16 H TYR 16 0.997 5.329 1.459 114 HA TYR 16 HA TYR 16 0.551 7.877 2.425 115 HB2 TYR 16 HB2 TYR 16 2.483 7.665 3.757 116 HB3 TYR 16 HB3 TYR 16 2.220 5.962 3.366 117 HD1 TYR 16 HD2 TYR 16 3.240 5.654 0.638 118 HD2 TYR 16 HD1 TYR 16 4.836 8.092 3.797 119 HE1 TYR 16 HE2 TYR 16 5.448 5.540 -0.417 120 HE2 TYR 16 HE1 TYR 16 7.056 8.000 2.724 121 HH TYR 16 HH TYR 16 7.738 6.224 -0.294 122 H GLN 17 H GLN 17 2.419 9.740 2.502 123 HA GLN 17 HA GLN 17 3.333 11.478 1.301 124 HB2 GLN 17 HB2 GLN 17 5.079 9.794 1.032 125 HB3 GLN 17 HB3 GLN 17 4.378 9.170 -0.466 126 HG2 GLN 17 HG2 GLN 17 5.063 12.163 -0.251 127 HG3 GLN 17 HG3 GLN 17 6.380 10.993 -0.472 128 HE21 GLN 17 HE21 GLN 17 5.382 13.147 -2.413 129 HE22 GLN 17 HE22 GLN 17 5.149 12.233 -3.854 130 H GLN 18 H GLN 18 0.787 11.483 1.135 131 HA GLN 18 HA GLN 18 0.060 12.883 -1.073 132 HB2 GLN 18 HB2 GLN 18 0.097 9.969 -1.781 133 HB3 GLN 18 HB3 GLN 18 -1.503 10.673 -2.028 134 HG2 GLN 18 HG2 GLN 18 -0.740 12.308 -3.609 135 HG3 GLN 18 HG3 GLN 18 0.964 12.102 -3.174 136 HE21 GLN 18 HE21 GLN 18 -1.828 10.069 -4.467 137 HE22 GLN 18 HE22 GLN 18 -0.813 9.174 -5.535 138 H HIS 19 H HIS 19 -1.307 10.043 0.828 139 HA HIS 19 HA HIS 19 -3.408 11.989 1.762 140 HB2 HIS 19 HB2 HIS 19 -3.887 9.910 -0.036 141 HB3 HIS 19 HB3 HIS 19 -4.131 9.063 1.503 142 HD1 HIS 19 HD1 HIS 19 -5.197 12.132 -0.417 143 HD2 HIS 19 HD2 HIS 19 -6.574 9.614 2.659 144 HE1 HIS 19 HE1 HIS 19 -7.572 12.856 0.043 145 H SER 20 H SER 20 -0.772 11.193 3.070 146 HA SER 20 HA SER 20 -1.672 9.447 5.257 147 HB2 SER 20 HB2 SER 20 0.671 9.336 4.484 148 HB3 SER 20 HB3 SER 20 0.938 11.041 4.937 149 HG SER 20 HG SER 20 0.248 8.947 6.787 150 H GLN 21 H GLN 21 -0.664 12.969 4.846 151 HA GLN 21 HA GLN 21 -1.169 13.803 7.425 152 HB2 GLN 21 HB2 GLN 21 -1.527 15.146 4.711 153 HB3 GLN 21 HB3 GLN 21 -2.285 15.981 6.066 154 HG2 GLN 21 HG2 GLN 21 0.608 15.184 6.550 155 HG3 GLN 21 HG3 GLN 21 0.300 16.443 5.342 156 HE21 GLN 21 HE21 GLN 21 -1.437 15.838 8.570 157 HE22 GLN 21 HE22 GLN 21 -1.118 17.435 9.117 158 H ALA 22 H ALA 22 -3.679 13.208 4.836 159 HA ALA 22 HA ALA 22 -5.853 14.258 6.245 160 HB1 ALA 22 HB1 ALA 22 -7.301 12.624 5.017 161 HB2 ALA 22 HB2 ALA 22 -6.086 13.374 3.933 162 HB3 ALA 22 HB3 ALA 22 -5.846 11.699 4.522 163 H LEU 23 H LEU 23 -4.431 10.880 6.471 164 HA LEU 23 HA LEU 23 -4.671 9.284 8.102 165 HB2 LEU 23 HB2 LEU 23 -3.762 11.504 9.390 166 HB3 LEU 23 HB3 LEU 23 -5.386 11.481 10.106 167 HG LEU 23 HG LEU 23 -4.859 8.978 10.760 168 HD11 LEU 23 HD11 LEU 23 -2.782 8.689 9.310 169 HD12 LEU 23 HD12 LEU 23 -2.421 8.446 11.032 170 HD13 LEU 23 HD13 LEU 23 -1.973 9.979 10.237 171 HD21 LEU 23 HD21 LEU 23 -3.639 9.689 12.833 172 HD22 LEU 23 HD22 LEU 23 -4.984 10.796 12.445 173 HD23 LEU 23 HD23 LEU 23 -3.298 11.280 12.080