USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=6 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= -0.492 USER MOD Single : A 98 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 99 SER OG : rot 180:sc= -0.0283 USER MOD Single : A 101 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 113 SER OG : rot 47:sc= 0.00832 USER MOD Single : A 115 TYR OH : rot 180:sc= 0 USER MOD Single : A 121 SER OG : rot 180:sc= -0.426 USER MOD Single : A 124 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 93 1.286 0.008 0.005 1.00 13.42 N ATOM 2 CA CYS A 93 2.081 0.009 -1.217 1.00 11.42 C ATOM 3 C CYS A 93 1.258 -0.487 -2.402 1.00 15.41 C ATOM 4 O CYS A 93 1.136 0.198 -3.418 1.00 1.33 O ATOM 5 CB CYS A 93 3.323 -0.867 -1.042 1.00 41.44 C ATOM 6 SG CYS A 93 4.739 -0.363 -2.073 1.00 35.12 S ATOM 0 HA CYS A 93 2.392 1.034 -1.418 1.00 11.42 H new ATOM 0 HB2 CYS A 93 3.624 -0.847 0.005 1.00 41.44 H new ATOM 0 HB3 CYS A 93 3.063 -1.899 -1.279 1.00 41.44 H new ATOM 11 N VAL A 94 0.693 -1.682 -2.264 1.00 61.33 N ATOM 12 CA VAL A 94 -0.120 -2.270 -3.322 1.00 70.21 C ATOM 13 C VAL A 94 -1.575 -2.404 -2.887 1.00 0.21 C ATOM 14 O VAL A 94 -1.902 -2.220 -1.715 1.00 32.21 O ATOM 15 CB VAL A 94 0.411 -3.656 -3.733 1.00 73.43 C ATOM 16 CG1 VAL A 94 -0.350 -4.756 -3.008 1.00 24.11 C ATOM 17 CG2 VAL A 94 0.317 -3.837 -5.241 1.00 15.12 C ATOM 0 H VAL A 94 0.783 -2.262 -1.430 1.00 61.33 H new ATOM 0 HA VAL A 94 -0.060 -1.598 -4.178 1.00 70.21 H new ATOM 0 HB VAL A 94 1.461 -3.723 -3.446 1.00 73.43 H new ATOM 0 HG11 VAL A 94 0.039 -5.728 -3.311 1.00 24.11 H new ATOM 0 HG12 VAL A 94 -0.227 -4.635 -1.932 1.00 24.11 H new ATOM 0 HG13 VAL A 94 -1.408 -4.694 -3.261 1.00 24.11 H new ATOM 0 HG21 VAL A 94 0.696 -4.822 -5.514 1.00 15.12 H new ATOM 0 HG22 VAL A 94 -0.724 -3.750 -5.554 1.00 15.12 H new ATOM 0 HG23 VAL A 94 0.911 -3.069 -5.737 1.00 15.12 H new ATOM 27 N ALA A 95 -2.445 -2.725 -3.839 1.00 64.21 N ATOM 28 CA ALA A 95 -3.865 -2.886 -3.554 1.00 21.11 C ATOM 29 C ALA A 95 -4.109 -4.083 -2.641 1.00 54.11 C ATOM 30 O ALA A 95 -4.285 -3.930 -1.432 1.00 14.31 O ATOM 31 CB ALA A 95 -4.649 -3.038 -4.849 1.00 33.53 C ATOM 0 H ALA A 95 -2.191 -2.879 -4.815 1.00 64.21 H new ATOM 0 HA ALA A 95 -4.211 -1.991 -3.036 1.00 21.11 H new ATOM 0 HB1 ALA A 95 -5.708 -3.157 -4.621 1.00 33.53 H new ATOM 0 HB2 ALA A 95 -4.508 -2.150 -5.466 1.00 33.53 H new ATOM 0 HB3 ALA A 95 -4.293 -3.915 -5.389 1.00 33.53 H new ATOM 37 N THR A 96 -4.120 -5.276 -3.227 1.00 60.23 N ATOM 38 CA THR A 96 -4.345 -6.499 -2.467 1.00 62.23 C ATOM 39 C THR A 96 -4.315 -7.724 -3.375 1.00 10.34 C ATOM 40 O THR A 96 -5.075 -7.812 -4.339 1.00 41.12 O ATOM 41 CB THR A 96 -5.693 -6.458 -1.723 1.00 60.33 C ATOM 42 OG1 THR A 96 -6.507 -5.401 -2.242 1.00 51.13 O ATOM 43 CG2 THR A 96 -5.481 -6.256 -0.230 1.00 73.25 C ATOM 0 H THR A 96 -3.976 -5.421 -4.226 1.00 60.23 H new ATOM 0 HA THR A 96 -3.538 -6.571 -1.738 1.00 62.23 H new ATOM 0 HB THR A 96 -6.197 -7.412 -1.876 1.00 60.33 H new ATOM 0 HG1 THR A 96 -7.363 -5.383 -1.765 1.00 51.13 H new ATOM 0 HG21 THR A 96 -6.447 -6.230 0.274 1.00 73.25 H new ATOM 0 HG22 THR A 96 -4.886 -7.078 0.167 1.00 73.25 H new ATOM 0 HG23 THR A 96 -4.958 -5.315 -0.061 1.00 73.25 H new ATOM 51 N ARG A 97 -3.433 -8.667 -3.059 1.00 55.10 N ATOM 52 CA ARG A 97 -3.305 -9.887 -3.847 1.00 1.21 C ATOM 53 C ARG A 97 -3.206 -9.565 -5.335 1.00 42.02 C ATOM 54 O ARG A 97 -3.771 -10.268 -6.171 1.00 71.42 O ATOM 55 CB ARG A 97 -4.497 -10.812 -3.592 1.00 44.34 C ATOM 56 CG ARG A 97 -4.250 -12.252 -4.010 1.00 62.14 C ATOM 57 CD ARG A 97 -5.457 -12.839 -4.725 1.00 62.31 C ATOM 58 NE ARG A 97 -5.817 -12.071 -5.914 1.00 4.54 N ATOM 59 CZ ARG A 97 -6.794 -12.416 -6.744 1.00 52.20 C ATOM 60 NH1 ARG A 97 -7.506 -13.511 -6.516 1.00 61.05 N ATOM 61 NH2 ARG A 97 -7.062 -11.665 -7.805 1.00 2.44 N ATOM 0 H ARG A 97 -2.797 -8.610 -2.264 1.00 55.10 H new ATOM 0 HA ARG A 97 -2.389 -10.393 -3.541 1.00 1.21 H new ATOM 0 HB2 ARG A 97 -4.744 -10.788 -2.531 1.00 44.34 H new ATOM 0 HB3 ARG A 97 -5.364 -10.430 -4.130 1.00 44.34 H new ATOM 0 HG2 ARG A 97 -3.380 -12.298 -4.665 1.00 62.14 H new ATOM 0 HG3 ARG A 97 -4.019 -12.853 -3.130 1.00 62.14 H new ATOM 0 HD2 ARG A 97 -5.244 -13.869 -5.010 1.00 62.31 H new ATOM 0 HD3 ARG A 97 -6.305 -12.867 -4.041 1.00 62.31 H new ATOM 0 HE ARG A 97 -5.289 -11.223 -6.118 1.00 4.54 H new ATOM 0 HH11 ARG A 97 -7.304 -14.090 -5.701 1.00 61.05 H new ATOM 0 HH12 ARG A 97 -8.256 -13.774 -7.155 1.00 61.05 H new ATOM 0 HH21 ARG A 97 -6.517 -10.822 -7.984 1.00 2.44 H new ATOM 0 HH22 ARG A 97 -7.813 -11.931 -8.442 1.00 2.44 H new ATOM 75 N ASN A 98 -2.484 -8.497 -5.658 1.00 1.45 N ATOM 76 CA ASN A 98 -2.312 -8.081 -7.045 1.00 3.33 C ATOM 77 C ASN A 98 -0.840 -8.120 -7.446 1.00 12.23 C ATOM 78 O ASN A 98 -0.435 -8.930 -8.279 1.00 44.11 O ATOM 79 CB ASN A 98 -2.870 -6.671 -7.249 1.00 73.04 C ATOM 80 CG ASN A 98 -4.163 -6.671 -8.042 1.00 41.13 C ATOM 81 OD1 ASN A 98 -5.248 -6.516 -7.482 1.00 30.03 O ATOM 82 ND2 ASN A 98 -4.052 -6.845 -9.354 1.00 72.21 N ATOM 0 H ASN A 98 -2.009 -7.904 -4.978 1.00 1.45 H new ATOM 0 HA ASN A 98 -2.862 -8.778 -7.678 1.00 3.33 H new ATOM 0 HB2 ASN A 98 -3.042 -6.207 -6.278 1.00 73.04 H new ATOM 0 HB3 ASN A 98 -2.129 -6.061 -7.766 1.00 73.04 H new ATOM 0 HD21 ASN A 98 -4.887 -6.854 -9.940 1.00 72.21 H new ATOM 0 HD22 ASN A 98 -3.132 -6.970 -9.776 1.00 72.21 H new ATOM 89 N SER A 99 -0.045 -7.239 -6.846 1.00 34.31 N ATOM 90 CA SER A 99 1.381 -7.171 -7.142 1.00 53.44 C ATOM 91 C SER A 99 2.112 -6.326 -6.103 1.00 33.52 C ATOM 92 O SER A 99 2.523 -5.199 -6.379 1.00 61.10 O ATOM 93 CB SER A 99 1.605 -6.588 -8.539 1.00 3.51 C ATOM 94 OG SER A 99 2.984 -6.371 -8.785 1.00 71.04 O ATOM 0 H SER A 99 -0.365 -6.563 -6.152 1.00 34.31 H new ATOM 0 HA SER A 99 1.783 -8.184 -7.109 1.00 53.44 H new ATOM 0 HB2 SER A 99 1.201 -7.268 -9.289 1.00 3.51 H new ATOM 0 HB3 SER A 99 1.063 -5.648 -8.635 1.00 3.51 H new ATOM 0 HG SER A 99 3.101 -5.999 -9.684 1.00 71.04 H new ATOM 100 N CYS A 100 2.270 -6.880 -4.905 1.00 72.33 N ATOM 101 CA CYS A 100 2.950 -6.180 -3.822 1.00 62.54 C ATOM 102 C CYS A 100 4.050 -5.274 -4.367 1.00 42.12 C ATOM 103 O CYS A 100 4.148 -4.104 -3.995 1.00 73.31 O ATOM 104 CB CYS A 100 3.545 -7.184 -2.833 1.00 31.33 C ATOM 105 SG CYS A 100 2.546 -7.427 -1.329 1.00 12.31 S ATOM 0 H CYS A 100 1.936 -7.812 -4.660 1.00 72.33 H new ATOM 0 HA CYS A 100 2.216 -5.561 -3.305 1.00 62.54 H new ATOM 0 HB2 CYS A 100 3.666 -8.144 -3.335 1.00 31.33 H new ATOM 0 HB3 CYS A 100 4.541 -6.847 -2.544 1.00 31.33 H new ATOM 110 N LYS A 101 4.877 -5.822 -5.251 1.00 40.12 N ATOM 111 CA LYS A 101 5.970 -5.064 -5.850 1.00 33.34 C ATOM 112 C LYS A 101 6.080 -5.356 -7.343 1.00 25.33 C ATOM 113 O LYS A 101 5.764 -6.450 -7.811 1.00 22.22 O ATOM 114 CB LYS A 101 7.291 -5.400 -5.154 1.00 50.42 C ATOM 115 CG LYS A 101 7.867 -6.746 -5.558 1.00 54.24 C ATOM 116 CD LYS A 101 9.031 -6.588 -6.522 1.00 1.33 C ATOM 117 CE LYS A 101 10.211 -5.892 -5.860 1.00 61.23 C ATOM 118 NZ LYS A 101 11.444 -6.725 -5.909 1.00 24.40 N ATOM 0 H LYS A 101 4.811 -6.789 -5.569 1.00 40.12 H new ATOM 0 HA LYS A 101 5.758 -4.003 -5.721 1.00 33.34 H new ATOM 0 HB2 LYS A 101 8.019 -4.621 -5.379 1.00 50.42 H new ATOM 0 HB3 LYS A 101 7.136 -5.390 -4.075 1.00 50.42 H new ATOM 0 HG2 LYS A 101 8.200 -7.282 -4.669 1.00 54.24 H new ATOM 0 HG3 LYS A 101 7.088 -7.351 -6.022 1.00 54.24 H new ATOM 0 HD2 LYS A 101 9.341 -7.568 -6.884 1.00 1.33 H new ATOM 0 HD3 LYS A 101 8.710 -6.015 -7.392 1.00 1.33 H new ATOM 0 HE2 LYS A 101 10.396 -4.939 -6.357 1.00 61.23 H new ATOM 0 HE3 LYS A 101 9.965 -5.668 -4.822 1.00 61.23 H new ATOM 0 HZ1 LYS A 101 12.225 -6.216 -5.448 1.00 24.40 H new ATOM 0 HZ2 LYS A 101 11.276 -7.624 -5.413 1.00 24.40 H new ATOM 0 HZ3 LYS A 101 11.694 -6.918 -6.900 1.00 24.40 H new ATOM 132 N PRO A 102 6.541 -4.357 -8.109 1.00 44.14 N ATOM 133 CA PRO A 102 6.706 -4.484 -9.560 1.00 45.14 C ATOM 134 C PRO A 102 7.845 -5.427 -9.934 1.00 42.30 C ATOM 135 O PRO A 102 8.864 -5.000 -10.476 1.00 5.14 O ATOM 136 CB PRO A 102 7.027 -3.055 -10.007 1.00 74.33 C ATOM 137 CG PRO A 102 7.622 -2.407 -8.806 1.00 3.14 C ATOM 138 CD PRO A 102 6.937 -3.026 -7.619 1.00 25.23 C ATOM 0 HA PRO A 102 5.820 -4.906 -10.035 1.00 45.14 H new ATOM 0 HB2 PRO A 102 7.723 -3.050 -10.846 1.00 74.33 H new ATOM 0 HB3 PRO A 102 6.129 -2.532 -10.335 1.00 74.33 H new ATOM 0 HG2 PRO A 102 8.698 -2.573 -8.766 1.00 3.14 H new ATOM 0 HG3 PRO A 102 7.467 -1.328 -8.827 1.00 3.14 H new ATOM 0 HD2 PRO A 102 7.605 -3.096 -6.761 1.00 25.23 H new ATOM 0 HD3 PRO A 102 6.073 -2.441 -7.303 1.00 25.23 H new ATOM 146 N ALA A 103 7.664 -6.710 -9.642 1.00 25.44 N ATOM 147 CA ALA A 103 8.676 -7.714 -9.949 1.00 40.24 C ATOM 148 C ALA A 103 8.401 -9.017 -9.206 1.00 51.43 C ATOM 149 O ALA A 103 8.812 -10.091 -9.644 1.00 50.32 O ATOM 150 CB ALA A 103 10.062 -7.189 -9.604 1.00 31.32 C ATOM 0 H ALA A 103 6.826 -7.079 -9.193 1.00 25.44 H new ATOM 0 HA ALA A 103 8.634 -7.921 -11.018 1.00 40.24 H new ATOM 0 HB1 ALA A 103 10.808 -7.949 -9.838 1.00 31.32 H new ATOM 0 HB2 ALA A 103 10.265 -6.290 -10.185 1.00 31.32 H new ATOM 0 HB3 ALA A 103 10.107 -6.952 -8.541 1.00 31.32 H new ATOM 156 N ALA A 104 7.704 -8.914 -8.079 1.00 53.15 N ATOM 157 CA ALA A 104 7.373 -10.085 -7.276 1.00 51.55 C ATOM 158 C ALA A 104 6.364 -9.736 -6.187 1.00 41.14 C ATOM 159 O ALA A 104 5.505 -8.875 -6.376 1.00 70.45 O ATOM 160 CB ALA A 104 8.633 -10.676 -6.662 1.00 33.12 C ATOM 0 H ALA A 104 7.358 -8.032 -7.702 1.00 53.15 H new ATOM 0 HA ALA A 104 6.918 -10.828 -7.931 1.00 51.55 H new ATOM 0 HB1 ALA A 104 8.372 -11.550 -6.065 1.00 33.12 H new ATOM 0 HB2 ALA A 104 9.320 -10.971 -7.455 1.00 33.12 H new ATOM 0 HB3 ALA A 104 9.111 -9.932 -6.025 1.00 33.12 H new ATOM 166 N ALA A 105 6.474 -10.410 -5.048 1.00 21.35 N ATOM 167 CA ALA A 105 5.572 -10.170 -3.928 1.00 22.51 C ATOM 168 C ALA A 105 6.332 -9.650 -2.713 1.00 10.43 C ATOM 169 O ALA A 105 6.831 -10.428 -1.900 1.00 51.15 O ATOM 170 CB ALA A 105 4.818 -11.444 -3.575 1.00 63.23 C ATOM 0 H ALA A 105 7.179 -11.127 -4.876 1.00 21.35 H new ATOM 0 HA ALA A 105 4.854 -9.407 -4.229 1.00 22.51 H new ATOM 0 HB1 ALA A 105 4.148 -11.250 -2.737 1.00 63.23 H new ATOM 0 HB2 ALA A 105 4.236 -11.773 -4.436 1.00 63.23 H new ATOM 0 HB3 ALA A 105 5.529 -12.223 -3.299 1.00 63.23 H new ATOM 176 N ALA A 106 6.416 -8.329 -2.595 1.00 5.50 N ATOM 177 CA ALA A 106 7.114 -7.704 -1.478 1.00 65.21 C ATOM 178 C ALA A 106 6.534 -6.328 -1.168 1.00 64.41 C ATOM 179 O ALA A 106 7.095 -5.304 -1.560 1.00 20.34 O ATOM 180 CB ALA A 106 8.602 -7.596 -1.779 1.00 70.23 C ATOM 0 H ALA A 106 6.009 -7.671 -3.259 1.00 5.50 H new ATOM 0 HA ALA A 106 6.977 -8.333 -0.599 1.00 65.21 H new ATOM 0 HB1 ALA A 106 9.111 -7.127 -0.936 1.00 70.23 H new ATOM 0 HB2 ALA A 106 9.013 -8.592 -1.943 1.00 70.23 H new ATOM 0 HB3 ALA A 106 8.749 -6.991 -2.674 1.00 70.23 H new ATOM 186 N CYS A 107 5.408 -6.311 -0.464 1.00 31.55 N ATOM 187 CA CYS A 107 4.750 -5.062 -0.102 1.00 4.43 C ATOM 188 C CYS A 107 5.717 -4.128 0.620 1.00 2.53 C ATOM 189 O CYS A 107 6.797 -4.540 1.044 1.00 21.52 O ATOM 190 CB CYS A 107 3.534 -5.339 0.784 1.00 3.24 C ATOM 191 SG CYS A 107 2.245 -6.346 -0.016 1.00 52.15 S ATOM 0 H CYS A 107 4.931 -7.150 -0.132 1.00 31.55 H new ATOM 0 HA CYS A 107 4.419 -4.576 -1.020 1.00 4.43 H new ATOM 0 HB2 CYS A 107 3.866 -5.846 1.690 1.00 3.24 H new ATOM 0 HB3 CYS A 107 3.098 -4.389 1.092 1.00 3.24 H new ATOM 196 N CYS A 108 5.322 -2.866 0.757 1.00 72.33 N ATOM 197 CA CYS A 108 6.152 -1.872 1.427 1.00 74.44 C ATOM 198 C CYS A 108 5.385 -1.200 2.562 1.00 24.34 C ATOM 199 O CYS A 108 5.983 -0.658 3.493 1.00 73.35 O ATOM 200 CB CYS A 108 6.630 -0.819 0.426 1.00 50.41 C ATOM 201 SG CYS A 108 6.438 -1.308 -1.318 1.00 60.32 S ATOM 0 H CYS A 108 4.431 -2.508 0.412 1.00 72.33 H new ATOM 0 HA CYS A 108 7.018 -2.382 1.849 1.00 74.44 H new ATOM 0 HB2 CYS A 108 6.078 0.105 0.596 1.00 50.41 H new ATOM 0 HB3 CYS A 108 7.681 -0.602 0.618 1.00 50.41 H new ATOM 206 N ASP A 109 4.060 -1.240 2.479 1.00 22.43 N ATOM 207 CA ASP A 109 3.211 -0.637 3.500 1.00 5.11 C ATOM 208 C ASP A 109 3.648 -1.071 4.896 1.00 73.31 C ATOM 209 O ASP A 109 3.799 -2.259 5.184 1.00 13.32 O ATOM 210 CB ASP A 109 1.748 -1.018 3.268 1.00 45.32 C ATOM 211 CG ASP A 109 0.808 0.157 3.451 1.00 43.43 C ATOM 212 OD1 ASP A 109 0.659 0.624 4.599 1.00 33.22 O ATOM 213 OD2 ASP A 109 0.221 0.610 2.445 1.00 3.15 O ATOM 0 H ASP A 109 3.550 -1.684 1.715 1.00 22.43 H new ATOM 0 HA ASP A 109 3.312 0.446 3.428 1.00 5.11 H new ATOM 0 HB2 ASP A 109 1.635 -1.417 2.260 1.00 45.32 H new ATOM 0 HB3 ASP A 109 1.469 -1.814 3.959 1.00 45.32 H new ATOM 218 N PRO A 110 3.856 -0.088 5.784 1.00 44.02 N ATOM 219 CA PRO A 110 4.279 -0.344 7.164 1.00 71.20 C ATOM 220 C PRO A 110 3.179 -0.995 7.996 1.00 52.33 C ATOM 221 O PRO A 110 3.419 -1.972 8.704 1.00 0.44 O ATOM 222 CB PRO A 110 4.600 1.053 7.702 1.00 65.55 C ATOM 223 CG PRO A 110 3.775 1.976 6.874 1.00 45.34 C ATOM 224 CD PRO A 110 3.696 1.350 5.509 1.00 35.30 C ATOM 0 HA PRO A 110 5.119 -1.037 7.211 1.00 71.20 H new ATOM 0 HB2 PRO A 110 4.348 1.138 8.759 1.00 65.55 H new ATOM 0 HB3 PRO A 110 5.662 1.279 7.608 1.00 65.55 H new ATOM 0 HG2 PRO A 110 2.781 2.102 7.303 1.00 45.34 H new ATOM 0 HG3 PRO A 110 4.229 2.966 6.824 1.00 45.34 H new ATOM 0 HD2 PRO A 110 2.743 1.563 5.024 1.00 35.30 H new ATOM 0 HD3 PRO A 110 4.480 1.723 4.850 1.00 35.30 H new ATOM 232 N ALA A 111 1.971 -0.447 7.904 1.00 44.13 N ATOM 233 CA ALA A 111 0.834 -0.976 8.646 1.00 50.01 C ATOM 234 C ALA A 111 0.402 -2.331 8.097 1.00 64.45 C ATOM 235 O ALA A 111 -0.095 -3.181 8.835 1.00 72.03 O ATOM 236 CB ALA A 111 -0.327 0.007 8.604 1.00 61.33 C ATOM 0 H ALA A 111 1.755 0.363 7.323 1.00 44.13 H new ATOM 0 HA ALA A 111 1.141 -1.115 9.683 1.00 50.01 H new ATOM 0 HB1 ALA A 111 -1.170 -0.401 9.162 1.00 61.33 H new ATOM 0 HB2 ALA A 111 -0.020 0.953 9.051 1.00 61.33 H new ATOM 0 HB3 ALA A 111 -0.625 0.175 7.569 1.00 61.33 H new ATOM 242 N ALA A 112 0.596 -2.526 6.796 1.00 31.42 N ATOM 243 CA ALA A 112 0.228 -3.779 6.149 1.00 73.34 C ATOM 244 C ALA A 112 1.410 -4.741 6.100 1.00 5.43 C ATOM 245 O ALA A 112 2.530 -4.382 6.467 1.00 55.24 O ATOM 246 CB ALA A 112 -0.297 -3.514 4.745 1.00 3.22 C ATOM 0 H ALA A 112 1.006 -1.832 6.170 1.00 31.42 H new ATOM 0 HA ALA A 112 -0.561 -4.245 6.739 1.00 73.34 H new ATOM 0 HB1 ALA A 112 -0.568 -4.459 4.274 1.00 3.22 H new ATOM 0 HB2 ALA A 112 -1.175 -2.871 4.800 1.00 3.22 H new ATOM 0 HB3 ALA A 112 0.476 -3.022 4.154 1.00 3.22 H new ATOM 252 N SER A 113 1.155 -5.964 5.647 1.00 50.42 N ATOM 253 CA SER A 113 2.198 -6.978 5.555 1.00 22.31 C ATOM 254 C SER A 113 1.726 -8.169 4.726 1.00 24.34 C ATOM 255 O SER A 113 0.790 -8.873 5.106 1.00 55.41 O ATOM 256 CB SER A 113 2.609 -7.446 6.953 1.00 52.32 C ATOM 257 OG SER A 113 1.478 -7.591 7.794 1.00 21.35 O ATOM 0 H SER A 113 0.235 -6.277 5.338 1.00 50.42 H new ATOM 0 HA SER A 113 3.061 -6.532 5.061 1.00 22.31 H new ATOM 0 HB2 SER A 113 3.137 -8.397 6.881 1.00 52.32 H new ATOM 0 HB3 SER A 113 3.303 -6.728 7.391 1.00 52.32 H new ATOM 0 HG SER A 113 0.779 -8.087 7.319 1.00 21.35 H new ATOM 263 N CYS A 114 2.382 -8.390 3.592 1.00 42.50 N ATOM 264 CA CYS A 114 2.032 -9.494 2.707 1.00 34.15 C ATOM 265 C CYS A 114 2.150 -10.831 3.434 1.00 61.15 C ATOM 266 O CYS A 114 2.368 -10.875 4.644 1.00 4.45 O ATOM 267 CB CYS A 114 2.933 -9.491 1.471 1.00 0.03 C ATOM 268 SG CYS A 114 2.698 -8.049 0.383 1.00 34.11 S ATOM 0 H CYS A 114 3.160 -7.818 3.264 1.00 42.50 H new ATOM 0 HA CYS A 114 0.997 -9.361 2.393 1.00 34.15 H new ATOM 0 HB2 CYS A 114 3.974 -9.524 1.793 1.00 0.03 H new ATOM 0 HB3 CYS A 114 2.748 -10.399 0.898 1.00 0.03 H new ATOM 273 N TYR A 115 2.005 -11.919 2.685 1.00 10.13 N ATOM 274 CA TYR A 115 2.093 -13.257 3.257 1.00 24.31 C ATOM 275 C TYR A 115 2.990 -14.154 2.408 1.00 35.25 C ATOM 276 O TYR A 115 2.685 -14.438 1.250 1.00 62.15 O ATOM 277 CB TYR A 115 0.700 -13.877 3.377 1.00 11.50 C ATOM 278 CG TYR A 115 0.711 -15.297 3.895 1.00 61.12 C ATOM 279 CD1 TYR A 115 0.955 -16.366 3.041 1.00 33.34 C ATOM 280 CD2 TYR A 115 0.477 -15.570 5.237 1.00 62.43 C ATOM 281 CE1 TYR A 115 0.965 -17.666 3.510 1.00 43.04 C ATOM 282 CE2 TYR A 115 0.487 -16.867 5.714 1.00 3.40 C ATOM 283 CZ TYR A 115 0.732 -17.911 4.847 1.00 54.13 C ATOM 284 OH TYR A 115 0.741 -19.204 5.318 1.00 0.30 O ATOM 0 H TYR A 115 1.826 -11.900 1.681 1.00 10.13 H new ATOM 0 HA TYR A 115 2.531 -13.171 4.251 1.00 24.31 H new ATOM 0 HB2 TYR A 115 0.094 -13.262 4.042 1.00 11.50 H new ATOM 0 HB3 TYR A 115 0.219 -13.860 2.399 1.00 11.50 H new ATOM 0 HD1 TYR A 115 1.140 -16.178 1.994 1.00 33.34 H new ATOM 0 HD2 TYR A 115 0.284 -14.755 5.919 1.00 62.43 H new ATOM 0 HE1 TYR A 115 1.154 -18.486 2.833 1.00 43.04 H new ATOM 0 HE2 TYR A 115 0.304 -17.062 6.760 1.00 3.40 H new ATOM 0 HH TYR A 115 0.561 -19.203 6.281 1.00 0.30 H new ATOM 294 N CYS A 116 4.096 -14.598 2.995 1.00 63.14 N ATOM 295 CA CYS A 116 5.038 -15.463 2.295 1.00 25.21 C ATOM 296 C CYS A 116 4.462 -16.865 2.118 1.00 12.11 C ATOM 297 O CYS A 116 4.139 -17.542 3.094 1.00 33.11 O ATOM 298 CB CYS A 116 6.361 -15.537 3.061 1.00 51.21 C ATOM 299 SG CYS A 116 7.096 -13.912 3.434 1.00 74.10 S ATOM 0 H CYS A 116 4.362 -14.373 3.954 1.00 63.14 H new ATOM 0 HA CYS A 116 5.220 -15.037 1.308 1.00 25.21 H new ATOM 0 HB2 CYS A 116 6.198 -16.073 3.996 1.00 51.21 H new ATOM 0 HB3 CYS A 116 7.074 -16.121 2.479 1.00 51.21 H new ATOM 304 N ARG A 117 4.336 -17.293 0.866 1.00 30.23 N ATOM 305 CA ARG A 117 3.798 -18.613 0.561 1.00 73.21 C ATOM 306 C ARG A 117 4.909 -19.568 0.135 1.00 30.43 C ATOM 307 O ARG A 117 4.828 -20.775 0.369 1.00 45.44 O ATOM 308 CB ARG A 117 2.744 -18.515 -0.544 1.00 2.21 C ATOM 309 CG ARG A 117 2.679 -17.147 -1.203 1.00 41.21 C ATOM 310 CD ARG A 117 3.778 -16.975 -2.240 1.00 22.11 C ATOM 311 NE ARG A 117 3.352 -17.411 -3.567 1.00 54.41 N ATOM 312 CZ ARG A 117 2.432 -16.778 -4.288 1.00 23.22 C ATOM 313 NH1 ARG A 117 1.847 -15.688 -3.812 1.00 54.11 N ATOM 314 NH2 ARG A 117 2.098 -17.236 -5.487 1.00 54.15 N ATOM 0 H ARG A 117 4.599 -16.745 0.047 1.00 30.23 H new ATOM 0 HA ARG A 117 3.332 -19.005 1.465 1.00 73.21 H new ATOM 0 HB2 ARG A 117 2.957 -19.266 -1.305 1.00 2.21 H new ATOM 0 HB3 ARG A 117 1.767 -18.754 -0.125 1.00 2.21 H new ATOM 0 HG2 ARG A 117 1.706 -17.016 -1.677 1.00 41.21 H new ATOM 0 HG3 ARG A 117 2.770 -16.371 -0.443 1.00 41.21 H new ATOM 0 HD2 ARG A 117 4.077 -15.928 -2.281 1.00 22.11 H new ATOM 0 HD3 ARG A 117 4.656 -17.545 -1.936 1.00 22.11 H new ATOM 0 HE ARG A 117 3.784 -18.246 -3.962 1.00 54.41 H new ATOM 0 HH11 ARG A 117 2.103 -15.333 -2.890 1.00 54.11 H new ATOM 0 HH12 ARG A 117 1.141 -15.204 -4.367 1.00 54.11 H new ATOM 0 HH21 ARG A 117 2.547 -18.074 -5.856 1.00 54.15 H new ATOM 0 HH22 ARG A 117 1.392 -16.750 -6.040 1.00 54.15 H new ATOM 328 N PHE A 118 5.945 -19.021 -0.491 1.00 4.43 N ATOM 329 CA PHE A 118 7.072 -19.824 -0.951 1.00 4.35 C ATOM 330 C PHE A 118 6.801 -20.398 -2.338 1.00 12.01 C ATOM 331 O PHE A 118 7.711 -20.532 -3.156 1.00 24.44 O ATOM 332 CB PHE A 118 7.354 -20.958 0.037 1.00 3.10 C ATOM 333 CG PHE A 118 8.802 -21.355 0.096 1.00 34.31 C ATOM 334 CD1 PHE A 118 9.762 -20.459 0.535 1.00 5.31 C ATOM 335 CD2 PHE A 118 9.201 -22.626 -0.287 1.00 1.43 C ATOM 336 CE1 PHE A 118 11.095 -20.822 0.590 1.00 51.24 C ATOM 337 CE2 PHE A 118 10.532 -22.994 -0.234 1.00 21.41 C ATOM 338 CZ PHE A 118 11.480 -22.091 0.206 1.00 61.51 C ATOM 0 H PHE A 118 6.028 -18.024 -0.692 1.00 4.43 H new ATOM 0 HA PHE A 118 7.947 -19.177 -1.010 1.00 4.35 H new ATOM 0 HB2 PHE A 118 7.028 -20.652 1.031 1.00 3.10 H new ATOM 0 HB3 PHE A 118 6.758 -21.827 -0.240 1.00 3.10 H new ATOM 0 HD1 PHE A 118 9.466 -19.465 0.838 1.00 5.31 H new ATOM 0 HD2 PHE A 118 8.464 -23.336 -0.631 1.00 1.43 H new ATOM 0 HE1 PHE A 118 11.834 -20.113 0.933 1.00 51.24 H new ATOM 0 HE2 PHE A 118 10.831 -23.987 -0.536 1.00 21.41 H new ATOM 0 HZ PHE A 118 12.521 -22.377 0.250 1.00 61.51 H new ATOM 348 N PHE A 119 5.542 -20.736 -2.596 1.00 13.22 N ATOM 349 CA PHE A 119 5.149 -21.297 -3.883 1.00 61.31 C ATOM 350 C PHE A 119 5.796 -20.529 -5.032 1.00 10.23 C ATOM 351 O PHE A 119 6.199 -21.116 -6.036 1.00 51.41 O ATOM 352 CB PHE A 119 3.626 -21.272 -4.031 1.00 64.23 C ATOM 353 CG PHE A 119 3.081 -22.431 -4.816 1.00 44.12 C ATOM 354 CD1 PHE A 119 3.313 -23.734 -4.404 1.00 54.45 C ATOM 355 CD2 PHE A 119 2.337 -22.218 -5.965 1.00 44.45 C ATOM 356 CE1 PHE A 119 2.813 -24.802 -5.125 1.00 52.54 C ATOM 357 CE2 PHE A 119 1.835 -23.282 -6.690 1.00 53.24 C ATOM 358 CZ PHE A 119 2.072 -24.575 -6.269 1.00 71.40 C ATOM 0 H PHE A 119 4.776 -20.631 -1.930 1.00 13.22 H new ATOM 0 HA PHE A 119 5.494 -22.330 -3.921 1.00 61.31 H new ATOM 0 HB2 PHE A 119 3.173 -21.270 -3.040 1.00 64.23 H new ATOM 0 HB3 PHE A 119 3.331 -20.343 -4.519 1.00 64.23 H new ATOM 0 HD1 PHE A 119 3.891 -23.917 -3.510 1.00 54.45 H new ATOM 0 HD2 PHE A 119 2.147 -21.208 -6.298 1.00 44.45 H new ATOM 0 HE1 PHE A 119 3.001 -25.813 -4.795 1.00 52.54 H new ATOM 0 HE2 PHE A 119 1.258 -23.102 -7.585 1.00 53.24 H new ATOM 0 HZ PHE A 119 1.679 -25.408 -6.833 1.00 71.40 H new ATOM 368 N ARG A 120 5.891 -19.212 -4.875 1.00 71.45 N ATOM 369 CA ARG A 120 6.487 -18.363 -5.899 1.00 53.44 C ATOM 370 C ARG A 120 7.764 -17.706 -5.385 1.00 1.51 C ATOM 371 O ARG A 120 8.472 -17.032 -6.133 1.00 42.41 O ATOM 372 CB ARG A 120 5.492 -17.289 -6.344 1.00 34.02 C ATOM 373 CG ARG A 120 5.516 -16.040 -5.478 1.00 21.01 C ATOM 374 CD ARG A 120 6.357 -14.941 -6.109 1.00 31.22 C ATOM 375 NE ARG A 120 5.620 -13.686 -6.223 1.00 50.45 N ATOM 376 CZ ARG A 120 4.602 -13.504 -7.058 1.00 25.30 C ATOM 377 NH1 ARG A 120 4.203 -14.493 -7.846 1.00 42.44 N ATOM 378 NH2 ARG A 120 3.982 -12.332 -7.105 1.00 32.44 N ATOM 0 H ARG A 120 5.563 -18.711 -4.049 1.00 71.45 H new ATOM 0 HA ARG A 120 6.740 -18.991 -6.753 1.00 53.44 H new ATOM 0 HB2 ARG A 120 5.709 -17.010 -7.375 1.00 34.02 H new ATOM 0 HB3 ARG A 120 4.487 -17.710 -6.332 1.00 34.02 H new ATOM 0 HG2 ARG A 120 4.498 -15.680 -5.328 1.00 21.01 H new ATOM 0 HG3 ARG A 120 5.915 -16.286 -4.494 1.00 21.01 H new ATOM 0 HD2 ARG A 120 7.254 -14.782 -5.510 1.00 31.22 H new ATOM 0 HD3 ARG A 120 6.686 -15.259 -7.098 1.00 31.22 H new ATOM 0 HE ARG A 120 5.902 -12.906 -5.629 1.00 50.45 H new ATOM 0 HH11 ARG A 120 4.677 -15.395 -7.812 1.00 42.44 H new ATOM 0 HH12 ARG A 120 3.422 -14.351 -8.486 1.00 42.44 H new ATOM 0 HH21 ARG A 120 4.286 -11.569 -6.500 1.00 32.44 H new ATOM 0 HH22 ARG A 120 3.201 -12.194 -7.746 1.00 32.44 H new ATOM 392 N SER A 121 8.052 -17.906 -4.103 1.00 31.41 N ATOM 393 CA SER A 121 9.241 -17.330 -3.487 1.00 24.10 C ATOM 394 C SER A 121 9.042 -15.844 -3.207 1.00 1.41 C ATOM 395 O SER A 121 9.826 -15.006 -3.652 1.00 63.32 O ATOM 396 CB SER A 121 10.458 -17.531 -4.392 1.00 24.42 C ATOM 397 OG SER A 121 10.356 -18.742 -5.122 1.00 5.31 O ATOM 0 H SER A 121 7.478 -18.463 -3.470 1.00 31.41 H new ATOM 0 HA SER A 121 9.413 -17.841 -2.540 1.00 24.10 H new ATOM 0 HB2 SER A 121 10.544 -16.692 -5.083 1.00 24.42 H new ATOM 0 HB3 SER A 121 11.366 -17.542 -3.789 1.00 24.42 H new ATOM 0 HG SER A 121 11.145 -18.847 -5.694 1.00 5.31 H new ATOM 403 N ALA A 122 7.987 -15.524 -2.465 1.00 75.03 N ATOM 404 CA ALA A 122 7.684 -14.140 -2.123 1.00 40.24 C ATOM 405 C ALA A 122 6.460 -14.053 -1.219 1.00 14.34 C ATOM 406 O ALA A 122 5.860 -15.070 -0.868 1.00 42.33 O ATOM 407 CB ALA A 122 7.469 -13.319 -3.386 1.00 72.14 C ATOM 0 H ALA A 122 7.327 -16.205 -2.089 1.00 75.03 H new ATOM 0 HA ALA A 122 8.535 -13.732 -1.578 1.00 40.24 H new ATOM 0 HB1 ALA A 122 7.244 -12.287 -3.115 1.00 72.14 H new ATOM 0 HB2 ALA A 122 8.373 -13.345 -3.995 1.00 72.14 H new ATOM 0 HB3 ALA A 122 6.637 -13.735 -3.953 1.00 72.14 H new ATOM 413 N CYS A 123 6.093 -12.832 -0.843 1.00 22.14 N ATOM 414 CA CYS A 123 4.941 -12.612 0.023 1.00 52.43 C ATOM 415 C CYS A 123 3.911 -11.717 -0.661 1.00 34.02 C ATOM 416 O CYS A 123 4.168 -10.541 -0.919 1.00 11.12 O ATOM 417 CB CYS A 123 5.383 -11.981 1.345 1.00 74.31 C ATOM 418 SG CYS A 123 6.937 -12.660 2.009 1.00 3.42 S ATOM 0 H CYS A 123 6.577 -11.980 -1.125 1.00 22.14 H new ATOM 0 HA CYS A 123 4.480 -13.579 0.226 1.00 52.43 H new ATOM 0 HB2 CYS A 123 5.500 -10.907 1.201 1.00 74.31 H new ATOM 0 HB3 CYS A 123 4.593 -12.120 2.084 1.00 74.31 H new ATOM 423 N TYR A 124 2.744 -12.282 -0.951 1.00 22.51 N ATOM 424 CA TYR A 124 1.676 -11.538 -1.606 1.00 53.42 C ATOM 425 C TYR A 124 0.815 -10.805 -0.582 1.00 0.43 C ATOM 426 O TYR A 124 0.607 -11.288 0.532 1.00 41.42 O ATOM 427 CB TYR A 124 0.805 -12.480 -2.439 1.00 42.12 C ATOM 428 CG TYR A 124 -0.049 -13.410 -1.607 1.00 3.30 C ATOM 429 CD1 TYR A 124 0.497 -14.541 -1.013 1.00 11.35 C ATOM 430 CD2 TYR A 124 -1.401 -13.156 -1.414 1.00 73.34 C ATOM 431 CE1 TYR A 124 -0.280 -15.393 -0.252 1.00 61.11 C ATOM 432 CE2 TYR A 124 -2.185 -14.003 -0.654 1.00 54.54 C ATOM 433 CZ TYR A 124 -1.620 -15.120 -0.076 1.00 12.22 C ATOM 434 OH TYR A 124 -2.397 -15.966 0.682 1.00 10.32 O ATOM 0 H TYR A 124 2.514 -13.254 -0.742 1.00 22.51 H new ATOM 0 HA TYR A 124 2.134 -10.800 -2.264 1.00 53.42 H new ATOM 0 HB2 TYR A 124 0.158 -11.887 -3.085 1.00 42.12 H new ATOM 0 HB3 TYR A 124 1.447 -13.074 -3.090 1.00 42.12 H new ATOM 0 HD1 TYR A 124 1.546 -14.758 -1.148 1.00 11.35 H new ATOM 0 HD2 TYR A 124 -1.847 -12.282 -1.865 1.00 73.34 H new ATOM 0 HE1 TYR A 124 0.160 -16.268 0.203 1.00 61.11 H new ATOM 0 HE2 TYR A 124 -3.235 -13.791 -0.514 1.00 54.54 H new ATOM 0 HH TYR A 124 -3.317 -15.630 0.707 1.00 10.32 H new ATOM 444 N CYS A 125 0.316 -9.635 -0.967 1.00 1.33 N ATOM 445 CA CYS A 125 -0.523 -8.833 -0.084 1.00 44.21 C ATOM 446 C CYS A 125 -1.872 -9.508 0.146 1.00 43.12 C ATOM 447 O CYS A 125 -2.870 -9.153 -0.481 1.00 41.03 O ATOM 448 CB CYS A 125 -0.732 -7.437 -0.675 1.00 35.22 C ATOM 449 SG CYS A 125 0.384 -6.167 0.003 1.00 21.30 S ATOM 0 H CYS A 125 0.478 -9.221 -1.885 1.00 1.33 H new ATOM 0 HA CYS A 125 -0.015 -8.742 0.876 1.00 44.21 H new ATOM 0 HB2 CYS A 125 -0.594 -7.487 -1.755 1.00 35.22 H new ATOM 0 HB3 CYS A 125 -1.763 -7.130 -0.499 1.00 35.22 H new ATOM 454 N ARG A 126 -1.893 -10.483 1.049 1.00 10.51 N ATOM 455 CA ARG A 126 -3.118 -11.208 1.361 1.00 34.04 C ATOM 456 C ARG A 126 -4.253 -10.242 1.690 1.00 73.32 C ATOM 457 O ARG A 126 -5.425 -10.547 1.468 1.00 23.44 O ATOM 458 CB ARG A 126 -2.888 -12.159 2.537 1.00 24.21 C ATOM 459 CG ARG A 126 -2.070 -11.548 3.663 1.00 21.33 C ATOM 460 CD ARG A 126 -2.355 -12.230 4.992 1.00 14.03 C ATOM 461 NE ARG A 126 -2.238 -13.683 4.899 1.00 42.43 N ATOM 462 CZ ARG A 126 -2.798 -14.522 5.762 1.00 20.41 C ATOM 463 NH1 ARG A 126 -3.511 -14.056 6.778 1.00 72.21 N ATOM 464 NH2 ARG A 126 -2.646 -15.832 5.610 1.00 3.20 N ATOM 0 H ARG A 126 -1.076 -10.789 1.577 1.00 10.51 H new ATOM 0 HA ARG A 126 -3.400 -11.788 0.483 1.00 34.04 H new ATOM 0 HB2 ARG A 126 -3.854 -12.476 2.931 1.00 24.21 H new ATOM 0 HB3 ARG A 126 -2.382 -13.054 2.176 1.00 24.21 H new ATOM 0 HG2 ARG A 126 -1.009 -11.632 3.430 1.00 21.33 H new ATOM 0 HG3 ARG A 126 -2.296 -10.485 3.743 1.00 21.33 H new ATOM 0 HD2 ARG A 126 -1.661 -11.858 5.746 1.00 14.03 H new ATOM 0 HD3 ARG A 126 -3.359 -11.968 5.326 1.00 14.03 H new ATOM 0 HE ARG A 126 -1.696 -14.075 4.129 1.00 42.43 H new ATOM 0 HH11 ARG A 126 -3.631 -13.050 6.898 1.00 72.21 H new ATOM 0 HH12 ARG A 126 -3.940 -14.703 7.439 1.00 72.21 H new ATOM 0 HH21 ARG A 126 -2.098 -16.195 4.830 1.00 3.20 H new ATOM 0 HH22 ARG A 126 -3.077 -16.476 6.274 1.00 3.20 H new