USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 228 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 96 THR OG1 : rot 180:sc= -0.69 USER MOD Single : A 98 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 99 SER OG : rot 35:sc= 0.642 USER MOD Single : A 101 LYS NZ :NH3+ 139:sc= -0.671 (180deg=-3.14!) USER MOD Single : A 113 SER OG : rot 44:sc= 0.0613 USER MOD Single : A 115 TYR OH : rot 180:sc= 0 USER MOD Single : A 121 SER OG : rot 180:sc= -0.49 USER MOD Single : A 124 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 93 1.402 0.099 -0.090 1.00 41.40 N ATOM 2 CA CYS A 93 2.167 0.029 -1.329 1.00 42.30 C ATOM 3 C CYS A 93 1.295 -0.464 -2.480 1.00 20.42 C ATOM 4 O CYS A 93 1.137 0.219 -3.491 1.00 41.42 O ATOM 5 CB CYS A 93 3.374 -0.895 -1.156 1.00 71.11 C ATOM 6 SG CYS A 93 4.782 -0.490 -2.238 1.00 41.24 S ATOM 0 HA CYS A 93 2.518 1.033 -1.567 1.00 42.30 H new ATOM 0 HB2 CYS A 93 3.704 -0.854 -0.118 1.00 71.11 H new ATOM 0 HB3 CYS A 93 3.063 -1.921 -1.351 1.00 71.11 H new ATOM 11 N VAL A 94 0.730 -1.657 -2.318 1.00 3.24 N ATOM 12 CA VAL A 94 -0.127 -2.242 -3.341 1.00 70.23 C ATOM 13 C VAL A 94 -1.550 -2.429 -2.826 1.00 4.02 C ATOM 14 O VAL A 94 -1.810 -2.295 -1.631 1.00 12.43 O ATOM 15 CB VAL A 94 0.417 -3.602 -3.819 1.00 11.13 C ATOM 16 CG1 VAL A 94 -0.302 -4.742 -3.114 1.00 24.15 C ATOM 17 CG2 VAL A 94 0.282 -3.729 -5.329 1.00 3.34 C ATOM 0 H VAL A 94 0.851 -2.237 -1.487 1.00 3.24 H new ATOM 0 HA VAL A 94 -0.136 -1.547 -4.181 1.00 70.23 H new ATOM 0 HB VAL A 94 1.476 -3.660 -3.566 1.00 11.13 H new ATOM 0 HG11 VAL A 94 0.095 -5.695 -3.464 1.00 24.15 H new ATOM 0 HG12 VAL A 94 -0.149 -4.659 -2.038 1.00 24.15 H new ATOM 0 HG13 VAL A 94 -1.368 -4.691 -3.334 1.00 24.15 H new ATOM 0 HG21 VAL A 94 0.671 -4.696 -5.649 1.00 3.34 H new ATOM 0 HG22 VAL A 94 -0.769 -3.650 -5.608 1.00 3.34 H new ATOM 0 HG23 VAL A 94 0.847 -2.932 -5.813 1.00 3.34 H new ATOM 27 N ALA A 95 -2.467 -2.740 -3.736 1.00 23.21 N ATOM 28 CA ALA A 95 -3.863 -2.948 -3.373 1.00 70.21 C ATOM 29 C ALA A 95 -4.026 -4.193 -2.507 1.00 43.11 C ATOM 30 O ALA A 95 -4.151 -4.101 -1.285 1.00 52.45 O ATOM 31 CB ALA A 95 -4.723 -3.057 -4.624 1.00 3.03 C ATOM 0 H ALA A 95 -2.268 -2.853 -4.730 1.00 23.21 H new ATOM 0 HA ALA A 95 -4.193 -2.087 -2.792 1.00 70.21 H new ATOM 0 HB1 ALA A 95 -5.763 -3.212 -4.338 1.00 3.03 H new ATOM 0 HB2 ALA A 95 -4.639 -2.138 -5.204 1.00 3.03 H new ATOM 0 HB3 ALA A 95 -4.383 -3.899 -5.227 1.00 3.03 H new ATOM 37 N THR A 96 -4.024 -5.358 -3.147 1.00 64.13 N ATOM 38 CA THR A 96 -4.173 -6.621 -2.436 1.00 22.32 C ATOM 39 C THR A 96 -4.198 -7.798 -3.404 1.00 72.14 C ATOM 40 O THR A 96 -4.993 -7.824 -4.344 1.00 52.31 O ATOM 41 CB THR A 96 -5.459 -6.640 -1.589 1.00 32.33 C ATOM 42 OG1 THR A 96 -6.323 -5.570 -1.986 1.00 53.11 O ATOM 43 CG2 THR A 96 -5.134 -6.513 -0.108 1.00 60.41 C ATOM 0 H THR A 96 -3.921 -5.453 -4.157 1.00 64.13 H new ATOM 0 HA THR A 96 -3.311 -6.716 -1.776 1.00 22.32 H new ATOM 0 HB THR A 96 -5.962 -7.593 -1.754 1.00 32.33 H new ATOM 0 HG1 THR A 96 -7.139 -5.590 -1.444 1.00 53.11 H new ATOM 0 HG21 THR A 96 -6.058 -6.529 0.470 1.00 60.41 H new ATOM 0 HG22 THR A 96 -4.500 -7.345 0.198 1.00 60.41 H new ATOM 0 HG23 THR A 96 -4.611 -5.574 0.070 1.00 60.41 H new ATOM 51 N ARG A 97 -3.324 -8.771 -3.169 1.00 32.20 N ATOM 52 CA ARG A 97 -3.247 -9.951 -4.022 1.00 24.24 C ATOM 53 C ARG A 97 -3.162 -9.554 -5.493 1.00 33.54 C ATOM 54 O ARG A 97 -3.860 -10.114 -6.337 1.00 64.35 O ATOM 55 CB ARG A 97 -4.462 -10.852 -3.794 1.00 51.21 C ATOM 56 CG ARG A 97 -4.138 -12.336 -3.843 1.00 71.03 C ATOM 57 CD ARG A 97 -3.900 -12.807 -5.269 1.00 72.34 C ATOM 58 NE ARG A 97 -5.021 -12.482 -6.148 1.00 1.05 N ATOM 59 CZ ARG A 97 -6.102 -13.244 -6.272 1.00 51.42 C ATOM 60 NH1 ARG A 97 -6.208 -14.368 -5.578 1.00 72.54 N ATOM 61 NH2 ARG A 97 -7.080 -12.880 -7.092 1.00 32.22 N ATOM 0 H ARG A 97 -2.659 -8.766 -2.395 1.00 32.20 H new ATOM 0 HA ARG A 97 -2.343 -10.500 -3.759 1.00 24.24 H new ATOM 0 HB2 ARG A 97 -4.901 -10.617 -2.825 1.00 51.21 H new ATOM 0 HB3 ARG A 97 -5.216 -10.628 -4.549 1.00 51.21 H new ATOM 0 HG2 ARG A 97 -3.252 -12.536 -3.240 1.00 71.03 H new ATOM 0 HG3 ARG A 97 -4.958 -12.903 -3.403 1.00 71.03 H new ATOM 0 HD2 ARG A 97 -2.991 -12.346 -5.656 1.00 72.34 H new ATOM 0 HD3 ARG A 97 -3.738 -13.885 -5.272 1.00 72.34 H new ATOM 0 HE ARG A 97 -4.971 -11.623 -6.696 1.00 1.05 H new ATOM 0 HH11 ARG A 97 -5.458 -14.650 -4.946 1.00 72.54 H new ATOM 0 HH12 ARG A 97 -7.039 -14.951 -5.675 1.00 72.54 H new ATOM 0 HH21 ARG A 97 -7.002 -12.015 -7.627 1.00 32.22 H new ATOM 0 HH22 ARG A 97 -7.910 -13.465 -7.187 1.00 32.22 H new ATOM 75 N ASN A 98 -2.304 -8.585 -5.790 1.00 43.43 N ATOM 76 CA ASN A 98 -2.129 -8.112 -7.159 1.00 0.01 C ATOM 77 C ASN A 98 -0.652 -8.077 -7.538 1.00 24.20 C ATOM 78 O ASN A 98 -0.181 -8.903 -8.320 1.00 72.20 O ATOM 79 CB ASN A 98 -2.742 -6.720 -7.322 1.00 2.51 C ATOM 80 CG ASN A 98 -3.924 -6.716 -8.271 1.00 51.35 C ATOM 81 OD1 ASN A 98 -3.762 -6.563 -9.482 1.00 64.43 O ATOM 82 ND2 ASN A 98 -5.123 -6.883 -7.725 1.00 25.45 N ATOM 0 H ASN A 98 -1.719 -8.111 -5.102 1.00 43.43 H new ATOM 0 HA ASN A 98 -2.640 -8.807 -7.825 1.00 0.01 H new ATOM 0 HB2 ASN A 98 -3.061 -6.350 -6.348 1.00 2.51 H new ATOM 0 HB3 ASN A 98 -1.981 -6.032 -7.691 1.00 2.51 H new ATOM 0 HD21 ASN A 98 -5.956 -6.888 -8.314 1.00 25.45 H new ATOM 0 HD22 ASN A 98 -5.211 -7.006 -6.716 1.00 25.45 H new ATOM 89 N SER A 99 0.075 -7.116 -6.977 1.00 41.45 N ATOM 90 CA SER A 99 1.499 -6.971 -7.259 1.00 15.32 C ATOM 91 C SER A 99 2.191 -6.170 -6.160 1.00 33.01 C ATOM 92 O SER A 99 2.569 -5.015 -6.361 1.00 33.52 O ATOM 93 CB SER A 99 1.706 -6.287 -8.611 1.00 54.54 C ATOM 94 OG SER A 99 1.725 -7.234 -9.665 1.00 21.44 O ATOM 0 H SER A 99 -0.298 -6.426 -6.325 1.00 41.45 H new ATOM 0 HA SER A 99 1.941 -7.967 -7.293 1.00 15.32 H new ATOM 0 HB2 SER A 99 0.908 -5.564 -8.782 1.00 54.54 H new ATOM 0 HB3 SER A 99 2.643 -5.731 -8.601 1.00 54.54 H new ATOM 0 HG SER A 99 1.104 -7.964 -9.460 1.00 21.44 H new ATOM 100 N CYS A 100 2.353 -6.792 -4.997 1.00 4.32 N ATOM 101 CA CYS A 100 2.999 -6.139 -3.864 1.00 61.42 C ATOM 102 C CYS A 100 4.131 -5.229 -4.333 1.00 74.33 C ATOM 103 O CYS A 100 4.265 -4.097 -3.869 1.00 53.35 O ATOM 104 CB CYS A 100 3.542 -7.185 -2.888 1.00 62.02 C ATOM 105 SG CYS A 100 2.538 -7.389 -1.382 1.00 53.02 S ATOM 0 H CYS A 100 2.046 -7.747 -4.814 1.00 4.32 H new ATOM 0 HA CYS A 100 2.253 -5.529 -3.355 1.00 61.42 H new ATOM 0 HB2 CYS A 100 3.608 -8.145 -3.400 1.00 62.02 H new ATOM 0 HB3 CYS A 100 4.556 -6.907 -2.601 1.00 62.02 H new ATOM 110 N LYS A 101 4.943 -5.733 -5.257 1.00 12.53 N ATOM 111 CA LYS A 101 6.062 -4.966 -5.791 1.00 63.42 C ATOM 112 C LYS A 101 6.240 -5.231 -7.283 1.00 30.22 C ATOM 113 O LYS A 101 5.934 -6.312 -7.787 1.00 31.03 O ATOM 114 CB LYS A 101 7.350 -5.317 -5.043 1.00 65.11 C ATOM 115 CG LYS A 101 7.941 -6.658 -5.444 1.00 35.23 C ATOM 116 CD LYS A 101 9.144 -6.488 -6.355 1.00 41.14 C ATOM 117 CE LYS A 101 10.305 -5.828 -5.628 1.00 3.40 C ATOM 118 NZ LYS A 101 10.625 -6.520 -4.349 1.00 35.40 N ATOM 0 H LYS A 101 4.847 -6.669 -5.651 1.00 12.53 H new ATOM 0 HA LYS A 101 5.845 -3.907 -5.651 1.00 63.42 H new ATOM 0 HB2 LYS A 101 8.089 -4.536 -5.222 1.00 65.11 H new ATOM 0 HB3 LYS A 101 7.148 -5.324 -3.972 1.00 65.11 H new ATOM 0 HG2 LYS A 101 8.235 -7.208 -4.550 1.00 35.23 H new ATOM 0 HG3 LYS A 101 7.182 -7.254 -5.950 1.00 35.23 H new ATOM 0 HD2 LYS A 101 9.456 -7.462 -6.733 1.00 41.14 H new ATOM 0 HD3 LYS A 101 8.865 -5.885 -7.219 1.00 41.14 H new ATOM 0 HE2 LYS A 101 11.185 -5.830 -6.272 1.00 3.40 H new ATOM 0 HE3 LYS A 101 10.061 -4.785 -5.425 1.00 3.40 H new ATOM 0 HZ1 LYS A 101 11.657 -6.580 -4.236 1.00 35.40 H new ATOM 0 HZ2 LYS A 101 10.220 -5.985 -3.554 1.00 35.40 H new ATOM 0 HZ3 LYS A 101 10.222 -7.478 -4.363 1.00 35.40 H new ATOM 132 N PRO A 102 6.748 -4.223 -8.007 1.00 74.04 N ATOM 133 CA PRO A 102 6.979 -4.324 -9.451 1.00 64.23 C ATOM 134 C PRO A 102 8.124 -5.273 -9.790 1.00 32.54 C ATOM 135 O PRO A 102 9.172 -4.849 -10.275 1.00 11.11 O ATOM 136 CB PRO A 102 7.336 -2.891 -9.855 1.00 22.44 C ATOM 137 CG PRO A 102 7.882 -2.273 -8.614 1.00 32.32 C ATOM 138 CD PRO A 102 7.135 -2.907 -7.473 1.00 1.23 C ATOM 0 HA PRO A 102 6.112 -4.726 -9.975 1.00 64.23 H new ATOM 0 HB2 PRO A 102 8.071 -2.878 -10.660 1.00 22.44 H new ATOM 0 HB3 PRO A 102 6.460 -2.351 -10.214 1.00 22.44 H new ATOM 0 HG2 PRO A 102 8.953 -2.453 -8.527 1.00 32.32 H new ATOM 0 HG3 PRO A 102 7.740 -1.192 -8.621 1.00 32.32 H new ATOM 0 HD2 PRO A 102 7.761 -3.002 -6.586 1.00 1.23 H new ATOM 0 HD3 PRO A 102 6.264 -2.318 -7.186 1.00 1.23 H new ATOM 146 N ALA A 103 7.915 -6.560 -9.531 1.00 24.24 N ATOM 147 CA ALA A 103 8.929 -7.570 -9.810 1.00 50.32 C ATOM 148 C ALA A 103 8.592 -8.890 -9.127 1.00 33.43 C ATOM 149 O ALA A 103 8.994 -9.959 -9.587 1.00 12.43 O ATOM 150 CB ALA A 103 10.299 -7.079 -9.367 1.00 42.31 C ATOM 0 H ALA A 103 7.053 -6.928 -9.129 1.00 24.24 H new ATOM 0 HA ALA A 103 8.947 -7.743 -10.886 1.00 50.32 H new ATOM 0 HB1 ALA A 103 11.046 -7.843 -9.581 1.00 42.31 H new ATOM 0 HB2 ALA A 103 10.550 -6.165 -9.906 1.00 42.31 H new ATOM 0 HB3 ALA A 103 10.284 -6.876 -8.296 1.00 42.31 H new ATOM 156 N ALA A 104 7.852 -8.810 -8.026 1.00 13.52 N ATOM 157 CA ALA A 104 7.460 -9.999 -7.280 1.00 15.22 C ATOM 158 C ALA A 104 6.433 -9.659 -6.205 1.00 13.11 C ATOM 159 O ALA A 104 5.615 -8.756 -6.378 1.00 53.11 O ATOM 160 CB ALA A 104 8.681 -10.657 -6.656 1.00 61.31 C ATOM 0 H ALA A 104 7.512 -7.933 -7.631 1.00 13.52 H new ATOM 0 HA ALA A 104 7.000 -10.699 -7.977 1.00 15.22 H new ATOM 0 HB1 ALA A 104 8.373 -11.544 -6.102 1.00 61.31 H new ATOM 0 HB2 ALA A 104 9.381 -10.944 -7.441 1.00 61.31 H new ATOM 0 HB3 ALA A 104 9.166 -9.955 -5.977 1.00 61.31 H new ATOM 166 N ALA A 105 6.481 -10.389 -5.095 1.00 51.42 N ATOM 167 CA ALA A 105 5.556 -10.163 -3.992 1.00 15.02 C ATOM 168 C ALA A 105 6.289 -9.657 -2.755 1.00 24.25 C ATOM 169 O ALA A 105 6.720 -10.444 -1.912 1.00 43.20 O ATOM 170 CB ALA A 105 4.795 -11.441 -3.671 1.00 61.21 C ATOM 0 H ALA A 105 7.151 -11.142 -4.936 1.00 51.42 H new ATOM 0 HA ALA A 105 4.844 -9.397 -4.299 1.00 15.02 H new ATOM 0 HB1 ALA A 105 4.108 -11.258 -2.845 1.00 61.21 H new ATOM 0 HB2 ALA A 105 4.232 -11.759 -4.548 1.00 61.21 H new ATOM 0 HB3 ALA A 105 5.500 -12.223 -3.389 1.00 61.21 H new ATOM 176 N ALA A 106 6.429 -8.339 -2.652 1.00 74.42 N ATOM 177 CA ALA A 106 7.109 -7.729 -1.517 1.00 63.00 C ATOM 178 C ALA A 106 6.547 -6.343 -1.220 1.00 42.14 C ATOM 179 O ALA A 106 7.128 -5.330 -1.610 1.00 43.42 O ATOM 180 CB ALA A 106 8.606 -7.649 -1.780 1.00 12.30 C ATOM 0 H ALA A 106 6.080 -7.673 -3.342 1.00 74.42 H new ATOM 0 HA ALA A 106 6.938 -8.356 -0.642 1.00 63.00 H new ATOM 0 HB1 ALA A 106 9.102 -7.191 -0.924 1.00 12.30 H new ATOM 0 HB2 ALA A 106 9.002 -8.652 -1.935 1.00 12.30 H new ATOM 0 HB3 ALA A 106 8.787 -7.046 -2.670 1.00 12.30 H new ATOM 186 N CYS A 107 5.413 -6.305 -0.529 1.00 1.10 N ATOM 187 CA CYS A 107 4.771 -5.043 -0.181 1.00 21.23 C ATOM 188 C CYS A 107 5.751 -4.112 0.527 1.00 13.33 C ATOM 189 O CYS A 107 6.835 -4.528 0.936 1.00 43.52 O ATOM 190 CB CYS A 107 3.554 -5.295 0.712 1.00 63.42 C ATOM 191 SG CYS A 107 2.222 -6.240 -0.096 1.00 44.43 S ATOM 0 H CYS A 107 4.919 -7.134 -0.199 1.00 1.10 H new ATOM 0 HA CYS A 107 4.443 -4.564 -1.104 1.00 21.23 H new ATOM 0 HB2 CYS A 107 3.876 -5.832 1.604 1.00 63.42 H new ATOM 0 HB3 CYS A 107 3.155 -4.336 1.044 1.00 63.42 H new ATOM 196 N CYS A 108 5.361 -2.849 0.669 1.00 34.42 N ATOM 197 CA CYS A 108 6.203 -1.858 1.327 1.00 14.42 C ATOM 198 C CYS A 108 5.456 -1.188 2.477 1.00 5.34 C ATOM 199 O CYS A 108 6.070 -0.677 3.415 1.00 34.21 O ATOM 200 CB CYS A 108 6.665 -0.802 0.321 1.00 55.12 C ATOM 201 SG CYS A 108 6.511 -1.316 -1.420 1.00 33.31 S ATOM 0 H CYS A 108 4.467 -2.488 0.337 1.00 34.42 H new ATOM 0 HA CYS A 108 7.076 -2.370 1.732 1.00 14.42 H new ATOM 0 HB2 CYS A 108 6.084 0.108 0.473 1.00 55.12 H new ATOM 0 HB3 CYS A 108 7.706 -0.553 0.524 1.00 55.12 H new ATOM 206 N ASP A 109 4.130 -1.194 2.398 1.00 4.02 N ATOM 207 CA ASP A 109 3.300 -0.588 3.433 1.00 72.53 C ATOM 208 C ASP A 109 3.731 -1.056 4.819 1.00 23.31 C ATOM 209 O ASP A 109 3.863 -2.251 5.085 1.00 64.23 O ATOM 210 CB ASP A 109 1.828 -0.932 3.200 1.00 15.33 C ATOM 211 CG ASP A 109 0.922 0.275 3.347 1.00 34.04 C ATOM 212 OD1 ASP A 109 0.885 1.106 2.416 1.00 33.31 O ATOM 213 OD2 ASP A 109 0.250 0.389 4.394 1.00 0.04 O ATOM 0 H ASP A 109 3.607 -1.612 1.628 1.00 4.02 H new ATOM 0 HA ASP A 109 3.426 0.493 3.379 1.00 72.53 H new ATOM 0 HB2 ASP A 109 1.710 -1.352 2.201 1.00 15.33 H new ATOM 0 HB3 ASP A 109 1.521 -1.702 3.908 1.00 15.33 H new ATOM 218 N PRO A 110 3.958 -0.093 5.725 1.00 73.40 N ATOM 219 CA PRO A 110 4.378 -0.383 7.099 1.00 4.52 C ATOM 220 C PRO A 110 3.269 -1.031 7.921 1.00 43.33 C ATOM 221 O PRO A 110 3.489 -2.038 8.593 1.00 44.22 O ATOM 222 CB PRO A 110 4.724 0.998 7.662 1.00 12.33 C ATOM 223 CG PRO A 110 3.913 1.951 6.854 1.00 74.13 C ATOM 224 CD PRO A 110 3.820 1.352 5.478 1.00 70.43 C ATOM 0 HA PRO A 110 5.205 -1.092 7.131 1.00 4.52 H new ATOM 0 HB2 PRO A 110 4.477 1.067 8.721 1.00 12.33 H new ATOM 0 HB3 PRO A 110 5.790 1.208 7.569 1.00 12.33 H new ATOM 0 HG2 PRO A 110 2.923 2.086 7.288 1.00 74.13 H new ATOM 0 HG3 PRO A 110 4.384 2.934 6.821 1.00 74.13 H new ATOM 0 HD2 PRO A 110 2.870 1.589 5.000 1.00 70.43 H new ATOM 0 HD3 PRO A 110 4.608 1.725 4.823 1.00 70.43 H new ATOM 232 N ALA A 111 2.077 -0.447 7.862 1.00 50.44 N ATOM 233 CA ALA A 111 0.933 -0.969 8.598 1.00 30.23 C ATOM 234 C ALA A 111 0.487 -2.315 8.037 1.00 31.12 C ATOM 235 O ALA A 111 -0.022 -3.165 8.767 1.00 14.45 O ATOM 236 CB ALA A 111 -0.217 0.027 8.563 1.00 21.44 C ATOM 0 H ALA A 111 1.879 0.389 7.312 1.00 50.44 H new ATOM 0 HA ALA A 111 1.237 -1.119 9.634 1.00 30.23 H new ATOM 0 HB1 ALA A 111 -1.065 -0.376 9.117 1.00 21.44 H new ATOM 0 HB2 ALA A 111 0.100 0.965 9.018 1.00 21.44 H new ATOM 0 HB3 ALA A 111 -0.511 0.207 7.529 1.00 21.44 H new ATOM 242 N ALA A 112 0.681 -2.502 6.736 1.00 62.12 N ATOM 243 CA ALA A 112 0.300 -3.745 6.077 1.00 31.44 C ATOM 244 C ALA A 112 1.471 -4.721 6.026 1.00 11.12 C ATOM 245 O ALA A 112 2.594 -4.377 6.393 1.00 44.33 O ATOM 246 CB ALA A 112 -0.216 -3.463 4.674 1.00 1.12 C ATOM 0 H ALA A 112 1.100 -1.808 6.117 1.00 62.12 H new ATOM 0 HA ALA A 112 -0.498 -4.206 6.659 1.00 31.44 H new ATOM 0 HB1 ALA A 112 -0.497 -4.401 4.194 1.00 1.12 H new ATOM 0 HB2 ALA A 112 -1.087 -2.810 4.731 1.00 1.12 H new ATOM 0 HB3 ALA A 112 0.565 -2.976 4.090 1.00 1.12 H new ATOM 252 N SER A 113 1.200 -5.940 5.570 1.00 42.30 N ATOM 253 CA SER A 113 2.231 -6.967 5.475 1.00 0.23 C ATOM 254 C SER A 113 1.742 -8.152 4.648 1.00 24.12 C ATOM 255 O SER A 113 0.793 -8.839 5.027 1.00 61.14 O ATOM 256 CB SER A 113 2.640 -7.439 6.872 1.00 42.22 C ATOM 257 OG SER A 113 1.504 -7.655 7.690 1.00 11.14 O ATOM 0 H SER A 113 0.276 -6.240 5.261 1.00 42.30 H new ATOM 0 HA SER A 113 3.098 -6.532 4.978 1.00 0.23 H new ATOM 0 HB2 SER A 113 3.216 -8.361 6.794 1.00 42.22 H new ATOM 0 HB3 SER A 113 3.289 -6.696 7.335 1.00 42.22 H new ATOM 0 HG SER A 113 0.819 -8.134 7.178 1.00 11.14 H new ATOM 263 N CYS A 114 2.398 -8.386 3.516 1.00 1.04 N ATOM 264 CA CYS A 114 2.032 -9.487 2.634 1.00 63.13 C ATOM 265 C CYS A 114 2.137 -10.825 3.361 1.00 53.34 C ATOM 266 O CYS A 114 2.345 -10.870 4.573 1.00 4.42 O ATOM 267 CB CYS A 114 2.931 -9.496 1.395 1.00 12.34 C ATOM 268 SG CYS A 114 2.706 -8.055 0.304 1.00 42.33 S ATOM 0 H CYS A 114 3.186 -7.827 3.188 1.00 1.04 H new ATOM 0 HA CYS A 114 0.997 -9.342 2.324 1.00 63.13 H new ATOM 0 HB2 CYS A 114 3.972 -9.537 1.715 1.00 12.34 H new ATOM 0 HB3 CYS A 114 2.737 -10.404 0.825 1.00 12.34 H new ATOM 273 N TYR A 115 1.990 -11.912 2.611 1.00 2.33 N ATOM 274 CA TYR A 115 2.066 -13.251 3.184 1.00 53.52 C ATOM 275 C TYR A 115 2.945 -14.159 2.330 1.00 23.15 C ATOM 276 O TYR A 115 2.632 -14.438 1.173 1.00 74.31 O ATOM 277 CB TYR A 115 0.665 -13.852 3.313 1.00 64.41 C ATOM 278 CG TYR A 115 0.662 -15.272 3.835 1.00 41.45 C ATOM 279 CD1 TYR A 115 0.888 -16.346 2.983 1.00 51.03 C ATOM 280 CD2 TYR A 115 0.432 -15.538 5.178 1.00 23.45 C ATOM 281 CE1 TYR A 115 0.885 -17.644 3.454 1.00 21.45 C ATOM 282 CE2 TYR A 115 0.429 -16.833 5.659 1.00 22.43 C ATOM 283 CZ TYR A 115 0.656 -17.883 4.794 1.00 52.15 C ATOM 284 OH TYR A 115 0.652 -19.174 5.268 1.00 21.53 O ATOM 0 H TYR A 115 1.818 -11.892 1.606 1.00 2.33 H new ATOM 0 HA TYR A 115 2.513 -13.171 4.175 1.00 53.52 H new ATOM 0 HB2 TYR A 115 0.070 -13.227 3.980 1.00 64.41 H new ATOM 0 HB3 TYR A 115 0.178 -13.831 2.338 1.00 64.41 H new ATOM 0 HD1 TYR A 115 1.069 -16.162 1.934 1.00 51.03 H new ATOM 0 HD2 TYR A 115 0.252 -14.719 5.858 1.00 23.45 H new ATOM 0 HE1 TYR A 115 1.061 -18.468 2.778 1.00 21.45 H new ATOM 0 HE2 TYR A 115 0.250 -17.022 6.707 1.00 22.43 H new ATOM 0 HH TYR A 115 0.477 -19.168 6.232 1.00 21.53 H new ATOM 294 N CYS A 116 4.049 -14.618 2.911 1.00 32.51 N ATOM 295 CA CYS A 116 4.976 -15.496 2.207 1.00 53.14 C ATOM 296 C CYS A 116 4.379 -16.890 2.033 1.00 44.24 C ATOM 297 O CYS A 116 4.057 -17.565 3.010 1.00 11.44 O ATOM 298 CB CYS A 116 6.301 -15.587 2.966 1.00 70.35 C ATOM 299 SG CYS A 116 7.070 -13.973 3.316 1.00 34.44 S ATOM 0 H CYS A 116 4.323 -14.396 3.868 1.00 32.51 H new ATOM 0 HA CYS A 116 5.160 -15.073 1.219 1.00 53.14 H new ATOM 0 HB2 CYS A 116 6.133 -16.109 3.908 1.00 70.35 H new ATOM 0 HB3 CYS A 116 6.999 -16.192 2.387 1.00 70.35 H new ATOM 304 N ARG A 117 4.236 -17.314 0.781 1.00 24.13 N ATOM 305 CA ARG A 117 3.678 -18.627 0.479 1.00 44.43 C ATOM 306 C ARG A 117 4.773 -19.595 0.041 1.00 43.15 C ATOM 307 O ARG A 117 4.682 -20.800 0.277 1.00 40.21 O ATOM 308 CB ARG A 117 2.616 -18.513 -0.616 1.00 13.52 C ATOM 309 CG ARG A 117 2.559 -17.141 -1.270 1.00 24.55 C ATOM 310 CD ARG A 117 3.650 -16.978 -2.317 1.00 31.52 C ATOM 311 NE ARG A 117 3.202 -17.395 -3.643 1.00 31.31 N ATOM 312 CZ ARG A 117 2.315 -16.720 -4.365 1.00 41.41 C ATOM 313 NH1 ARG A 117 1.785 -15.600 -3.892 1.00 34.50 N ATOM 314 NH2 ARG A 117 1.958 -17.163 -5.564 1.00 32.04 N ATOM 0 H ARG A 117 4.499 -16.768 -0.040 1.00 24.13 H new ATOM 0 HA ARG A 117 3.215 -19.015 1.386 1.00 44.43 H new ATOM 0 HB2 ARG A 117 2.814 -19.263 -1.382 1.00 13.52 H new ATOM 0 HB3 ARG A 117 1.640 -18.743 -0.189 1.00 13.52 H new ATOM 0 HG2 ARG A 117 1.583 -16.998 -1.734 1.00 24.55 H new ATOM 0 HG3 ARG A 117 2.666 -16.369 -0.508 1.00 24.55 H new ATOM 0 HD2 ARG A 117 3.966 -15.935 -2.352 1.00 31.52 H new ATOM 0 HD3 ARG A 117 4.521 -17.565 -2.027 1.00 31.52 H new ATOM 0 HE ARG A 117 3.592 -18.252 -4.036 1.00 31.31 H new ATOM 0 HH11 ARG A 117 2.058 -15.255 -2.972 1.00 34.50 H new ATOM 0 HH12 ARG A 117 1.104 -15.083 -4.448 1.00 34.50 H new ATOM 0 HH21 ARG A 117 2.365 -18.023 -5.932 1.00 32.04 H new ATOM 0 HH22 ARG A 117 1.277 -16.644 -6.118 1.00 32.04 H new ATOM 328 N PHE A 118 5.808 -19.060 -0.599 1.00 52.05 N ATOM 329 CA PHE A 118 6.920 -19.877 -1.072 1.00 54.42 C ATOM 330 C PHE A 118 6.628 -20.442 -2.459 1.00 40.12 C ATOM 331 O PHE A 118 7.531 -20.597 -3.281 1.00 64.02 O ATOM 332 CB PHE A 118 7.195 -21.018 -0.091 1.00 72.24 C ATOM 333 CG PHE A 118 8.637 -21.436 -0.047 1.00 72.35 C ATOM 334 CD1 PHE A 118 9.629 -20.519 0.259 1.00 12.03 C ATOM 335 CD2 PHE A 118 9.000 -22.747 -0.314 1.00 2.44 C ATOM 336 CE1 PHE A 118 10.957 -20.900 0.301 1.00 73.50 C ATOM 337 CE2 PHE A 118 10.326 -23.134 -0.273 1.00 43.00 C ATOM 338 CZ PHE A 118 11.306 -22.210 0.033 1.00 12.44 C ATOM 0 H PHE A 118 5.900 -18.065 -0.802 1.00 52.05 H new ATOM 0 HA PHE A 118 7.804 -19.242 -1.137 1.00 54.42 H new ATOM 0 HB2 PHE A 118 6.883 -20.711 0.907 1.00 72.24 H new ATOM 0 HB3 PHE A 118 6.584 -21.878 -0.366 1.00 72.24 H new ATOM 0 HD1 PHE A 118 9.362 -19.494 0.467 1.00 12.03 H new ATOM 0 HD2 PHE A 118 8.239 -23.473 -0.557 1.00 2.44 H new ATOM 0 HE1 PHE A 118 11.720 -20.175 0.543 1.00 73.50 H new ATOM 0 HE2 PHE A 118 10.596 -24.159 -0.480 1.00 43.00 H new ATOM 0 HZ PHE A 118 12.343 -22.511 0.063 1.00 12.44 H new ATOM 348 N PHE A 119 5.360 -20.749 -2.712 1.00 10.40 N ATOM 349 CA PHE A 119 4.948 -21.298 -3.998 1.00 61.33 C ATOM 350 C PHE A 119 5.603 -20.540 -5.149 1.00 4.22 C ATOM 351 O PHE A 119 6.011 -21.135 -6.146 1.00 63.13 O ATOM 352 CB PHE A 119 3.425 -21.242 -4.137 1.00 44.21 C ATOM 353 CG PHE A 119 2.853 -22.379 -4.934 1.00 24.54 C ATOM 354 CD1 PHE A 119 2.768 -23.650 -4.388 1.00 70.33 C ATOM 355 CD2 PHE A 119 2.402 -22.178 -6.228 1.00 33.21 C ATOM 356 CE1 PHE A 119 2.242 -24.699 -5.118 1.00 72.54 C ATOM 357 CE2 PHE A 119 1.874 -23.223 -6.963 1.00 22.24 C ATOM 358 CZ PHE A 119 1.795 -24.486 -6.408 1.00 3.43 C ATOM 0 H PHE A 119 4.600 -20.627 -2.043 1.00 10.40 H new ATOM 0 HA PHE A 119 5.272 -22.338 -4.040 1.00 61.33 H new ATOM 0 HB2 PHE A 119 2.977 -21.244 -3.143 1.00 44.21 H new ATOM 0 HB3 PHE A 119 3.146 -20.301 -4.610 1.00 44.21 H new ATOM 0 HD1 PHE A 119 3.117 -23.823 -3.381 1.00 70.33 H new ATOM 0 HD2 PHE A 119 2.464 -21.194 -6.668 1.00 33.21 H new ATOM 0 HE1 PHE A 119 2.180 -25.685 -4.681 1.00 72.54 H new ATOM 0 HE2 PHE A 119 1.524 -23.052 -7.970 1.00 22.24 H new ATOM 0 HZ PHE A 119 1.385 -25.304 -6.981 1.00 3.43 H new ATOM 368 N ARG A 120 5.700 -19.222 -5.002 1.00 60.52 N ATOM 369 CA ARG A 120 6.304 -18.382 -6.029 1.00 13.31 C ATOM 370 C ARG A 120 7.596 -17.749 -5.522 1.00 43.54 C ATOM 371 O ARG A 120 8.303 -17.072 -6.270 1.00 74.32 O ATOM 372 CB ARG A 120 5.325 -17.290 -6.464 1.00 52.44 C ATOM 373 CG ARG A 120 5.385 -16.039 -5.603 1.00 43.30 C ATOM 374 CD ARG A 120 6.241 -14.959 -6.248 1.00 33.33 C ATOM 375 NE ARG A 120 5.521 -13.695 -6.378 1.00 34.41 N ATOM 376 CZ ARG A 120 4.507 -13.510 -7.216 1.00 33.21 C ATOM 377 NH1 ARG A 120 4.095 -14.502 -7.993 1.00 62.24 N ATOM 378 NH2 ARG A 120 3.902 -12.331 -7.277 1.00 12.21 N ATOM 0 H ARG A 120 5.368 -18.714 -4.182 1.00 60.52 H new ATOM 0 HA ARG A 120 6.540 -19.012 -6.887 1.00 13.31 H new ATOM 0 HB2 ARG A 120 5.533 -17.019 -7.499 1.00 52.44 H new ATOM 0 HB3 ARG A 120 4.312 -17.691 -6.437 1.00 52.44 H new ATOM 0 HG2 ARG A 120 4.377 -15.658 -5.442 1.00 43.30 H new ATOM 0 HG3 ARG A 120 5.791 -16.290 -4.623 1.00 43.30 H new ATOM 0 HD2 ARG A 120 7.140 -14.804 -5.651 1.00 33.33 H new ATOM 0 HD3 ARG A 120 6.566 -15.294 -7.233 1.00 33.33 H new ATOM 0 HE ARG A 120 5.813 -12.912 -5.794 1.00 34.41 H new ATOM 0 HH11 ARG A 120 4.557 -15.410 -7.948 1.00 62.24 H new ATOM 0 HH12 ARG A 120 3.316 -14.357 -8.635 1.00 62.24 H new ATOM 0 HH21 ARG A 120 4.215 -11.566 -6.680 1.00 12.21 H new ATOM 0 HH22 ARG A 120 3.124 -12.190 -7.921 1.00 12.21 H new ATOM 392 N SER A 121 7.899 -17.972 -4.248 1.00 20.43 N ATOM 393 CA SER A 121 9.104 -17.420 -3.640 1.00 21.41 C ATOM 394 C SER A 121 8.933 -15.933 -3.348 1.00 12.31 C ATOM 395 O SER A 121 9.726 -15.106 -3.796 1.00 40.34 O ATOM 396 CB SER A 121 10.309 -17.636 -4.558 1.00 73.11 C ATOM 397 OG SER A 121 10.170 -18.830 -5.309 1.00 24.13 O ATOM 0 H SER A 121 7.326 -18.532 -3.616 1.00 20.43 H new ATOM 0 HA SER A 121 9.276 -17.940 -2.698 1.00 21.41 H new ATOM 0 HB2 SER A 121 10.412 -16.787 -5.234 1.00 73.11 H new ATOM 0 HB3 SER A 121 11.221 -17.681 -3.962 1.00 73.11 H new ATOM 0 HG SER A 121 10.952 -18.945 -5.889 1.00 24.13 H new ATOM 403 N ALA A 122 7.891 -15.601 -2.593 1.00 12.42 N ATOM 404 CA ALA A 122 7.615 -14.214 -2.239 1.00 3.24 C ATOM 405 C ALA A 122 6.403 -14.112 -1.319 1.00 72.44 C ATOM 406 O ALA A 122 5.807 -15.124 -0.946 1.00 43.34 O ATOM 407 CB ALA A 122 7.400 -13.381 -3.494 1.00 35.32 C ATOM 0 H ALA A 122 7.224 -16.274 -2.215 1.00 12.42 H new ATOM 0 HA ALA A 122 8.479 -13.824 -1.702 1.00 3.24 H new ATOM 0 HB1 ALA A 122 7.195 -12.348 -3.214 1.00 35.32 H new ATOM 0 HB2 ALA A 122 8.296 -13.418 -4.113 1.00 35.32 H new ATOM 0 HB3 ALA A 122 6.555 -13.780 -4.055 1.00 35.32 H new ATOM 413 N CYS A 123 6.042 -12.886 -0.957 1.00 21.14 N ATOM 414 CA CYS A 123 4.901 -12.652 -0.080 1.00 2.13 C ATOM 415 C CYS A 123 3.875 -11.745 -0.753 1.00 31.21 C ATOM 416 O CYS A 123 4.139 -10.568 -1.001 1.00 72.53 O ATOM 417 CB CYS A 123 5.364 -12.027 1.238 1.00 53.11 C ATOM 418 SG CYS A 123 6.917 -12.724 1.886 1.00 0.54 S ATOM 0 H CYS A 123 6.523 -12.038 -1.258 1.00 21.14 H new ATOM 0 HA CYS A 123 4.430 -13.613 0.127 1.00 2.13 H new ATOM 0 HB2 CYS A 123 5.492 -10.954 1.094 1.00 53.11 H new ATOM 0 HB3 CYS A 123 4.580 -12.157 1.984 1.00 53.11 H new ATOM 423 N TYR A 124 2.704 -12.301 -1.045 1.00 3.00 N ATOM 424 CA TYR A 124 1.639 -11.544 -1.691 1.00 52.11 C ATOM 425 C TYR A 124 0.803 -10.791 -0.660 1.00 72.43 C ATOM 426 O TYR A 124 0.611 -11.260 0.462 1.00 11.53 O ATOM 427 CB TYR A 124 0.743 -12.478 -2.507 1.00 23.03 C ATOM 428 CG TYR A 124 -0.119 -13.384 -1.658 1.00 31.35 C ATOM 429 CD1 TYR A 124 0.409 -14.525 -1.066 1.00 61.35 C ATOM 430 CD2 TYR A 124 -1.462 -13.099 -1.445 1.00 54.35 C ATOM 431 CE1 TYR A 124 -0.375 -15.356 -0.291 1.00 34.34 C ATOM 432 CE2 TYR A 124 -2.254 -13.923 -0.670 1.00 32.32 C ATOM 433 CZ TYR A 124 -1.706 -15.051 -0.095 1.00 73.10 C ATOM 434 OH TYR A 124 -2.491 -15.876 0.678 1.00 2.34 O ATOM 0 H TYR A 124 2.469 -13.273 -0.844 1.00 3.00 H new ATOM 0 HA TYR A 124 2.099 -10.817 -2.360 1.00 52.11 H new ATOM 0 HB2 TYR A 124 0.100 -11.879 -3.152 1.00 23.03 H new ATOM 0 HB3 TYR A 124 1.367 -13.090 -3.158 1.00 23.03 H new ATOM 0 HD1 TYR A 124 1.451 -14.766 -1.215 1.00 61.35 H new ATOM 0 HD2 TYR A 124 -1.894 -12.217 -1.894 1.00 54.35 H new ATOM 0 HE1 TYR A 124 0.051 -16.240 0.159 1.00 34.34 H new ATOM 0 HE2 TYR A 124 -3.296 -13.686 -0.515 1.00 32.32 H new ATOM 0 HH TYR A 124 -3.403 -15.518 0.716 1.00 2.34 H new ATOM 444 N CYS A 125 0.307 -9.622 -1.050 1.00 50.03 N ATOM 445 CA CYS A 125 -0.509 -8.802 -0.163 1.00 20.54 C ATOM 446 C CYS A 125 -1.866 -9.455 0.086 1.00 23.11 C ATOM 447 O CYS A 125 -2.857 -9.117 -0.561 1.00 1.51 O ATOM 448 CB CYS A 125 -0.704 -7.407 -0.758 1.00 44.33 C ATOM 449 SG CYS A 125 0.381 -6.133 -0.037 1.00 54.32 S ATOM 0 H CYS A 125 0.456 -9.221 -1.976 1.00 50.03 H new ATOM 0 HA CYS A 125 0.013 -8.713 0.790 1.00 20.54 H new ATOM 0 HB2 CYS A 125 -0.527 -7.454 -1.833 1.00 44.33 H new ATOM 0 HB3 CYS A 125 -1.742 -7.106 -0.619 1.00 44.33 H new ATOM 454 N ARG A 126 -1.902 -10.392 1.028 1.00 64.11 N ATOM 455 CA ARG A 126 -3.136 -11.093 1.362 1.00 43.12 C ATOM 456 C ARG A 126 -4.228 -10.108 1.768 1.00 43.52 C ATOM 457 O ARG A 126 -4.027 -8.894 1.732 1.00 51.04 O ATOM 458 CB ARG A 126 -2.889 -12.092 2.493 1.00 34.54 C ATOM 459 CG ARG A 126 -2.066 -11.526 3.638 1.00 13.54 C ATOM 460 CD ARG A 126 -2.400 -12.208 4.956 1.00 62.33 C ATOM 461 NE ARG A 126 -1.261 -12.220 5.870 1.00 61.02 N ATOM 462 CZ ARG A 126 -1.374 -12.387 7.183 1.00 51.02 C ATOM 463 NH1 ARG A 126 -2.569 -12.556 7.732 1.00 2.34 N ATOM 464 NH2 ARG A 126 -0.291 -12.386 7.949 1.00 44.22 N ATOM 0 H ARG A 126 -1.091 -10.683 1.573 1.00 64.11 H new ATOM 0 HA ARG A 126 -3.469 -11.633 0.476 1.00 43.12 H new ATOM 0 HB2 ARG A 126 -3.849 -12.433 2.881 1.00 34.54 H new ATOM 0 HB3 ARG A 126 -2.380 -12.967 2.089 1.00 34.54 H new ATOM 0 HG2 ARG A 126 -1.005 -11.651 3.421 1.00 13.54 H new ATOM 0 HG3 ARG A 126 -2.250 -10.455 3.725 1.00 13.54 H new ATOM 0 HD2 ARG A 126 -3.238 -11.695 5.428 1.00 62.33 H new ATOM 0 HD3 ARG A 126 -2.721 -13.232 4.763 1.00 62.33 H new ATOM 0 HE ARG A 126 -0.328 -12.093 5.479 1.00 61.02 H new ATOM 0 HH11 ARG A 126 -3.404 -12.558 7.146 1.00 2.34 H new ATOM 0 HH12 ARG A 126 -2.653 -12.684 8.740 1.00 2.34 H new ATOM 0 HH21 ARG A 126 0.630 -12.257 7.530 1.00 44.22 H new ATOM 0 HH22 ARG A 126 -0.379 -12.514 8.957 1.00 44.22 H new TER 478 ARG A 126