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= -0.558 USER MOD Single : A 98 ASN : amide:sc= -0.337 K(o=-0.34,f=-1.6!) USER MOD Single : A 99 SER OG : rot -65:sc= 0.566 USER MOD Single : A 101 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 113 SER OG : rot 48:sc= 0.109 USER MOD Single : A 115 TYR OH : rot 180:sc= 0 USER MOD Single : A 121 SER OG : rot 180:sc= 0 USER MOD Single : A 124 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 93 1.406 0.083 -0.006 1.00 54.12 N ATOM 2 CA CYS A 93 2.158 0.066 -1.255 1.00 11.31 C ATOM 3 C CYS A 93 1.293 -0.443 -2.404 1.00 50.23 C ATOM 4 O CYS A 93 1.128 0.235 -3.419 1.00 20.50 O ATOM 5 CB CYS A 93 3.404 -0.810 -1.112 1.00 74.43 C ATOM 6 SG CYS A 93 4.797 -0.300 -2.169 1.00 71.23 S ATOM 0 HA CYS A 93 2.464 1.088 -1.480 1.00 11.31 H new ATOM 0 HB2 CYS A 93 3.727 -0.796 -0.071 1.00 74.43 H new ATOM 0 HB3 CYS A 93 3.140 -1.840 -1.350 1.00 74.43 H new ATOM 11 N VAL A 94 0.742 -1.641 -2.237 1.00 64.25 N ATOM 12 CA VAL A 94 -0.107 -2.241 -3.259 1.00 62.45 C ATOM 13 C VAL A 94 -1.537 -2.408 -2.757 1.00 63.05 C ATOM 14 O VAL A 94 -1.809 -2.257 -1.567 1.00 0.30 O ATOM 15 CB VAL A 94 0.433 -3.614 -3.703 1.00 2.02 C ATOM 16 CG1 VAL A 94 -0.277 -4.734 -2.958 1.00 14.42 C ATOM 17 CG2 VAL A 94 0.283 -3.784 -5.207 1.00 64.41 C ATOM 0 H VAL A 94 0.868 -2.215 -1.403 1.00 64.25 H new ATOM 0 HA VAL A 94 -0.101 -1.563 -4.113 1.00 62.45 H new ATOM 0 HB VAL A 94 1.494 -3.664 -3.459 1.00 2.02 H new ATOM 0 HG11 VAL A 94 0.118 -5.696 -3.285 1.00 14.42 H new ATOM 0 HG12 VAL A 94 -0.113 -4.620 -1.887 1.00 14.42 H new ATOM 0 HG13 VAL A 94 -1.346 -4.690 -3.168 1.00 14.42 H new ATOM 0 HG21 VAL A 94 0.669 -4.759 -5.503 1.00 64.41 H new ATOM 0 HG22 VAL A 94 -0.770 -3.714 -5.478 1.00 64.41 H new ATOM 0 HG23 VAL A 94 0.842 -3.001 -5.719 1.00 64.41 H new ATOM 27 N ALA A 95 -2.447 -2.721 -3.674 1.00 21.32 N ATOM 28 CA ALA A 95 -3.849 -2.911 -3.324 1.00 30.41 C ATOM 29 C ALA A 95 -4.032 -4.140 -2.439 1.00 15.40 C ATOM 30 O ALA A 95 -4.154 -4.027 -1.219 1.00 14.43 O ATOM 31 CB ALA A 95 -4.695 -3.034 -4.583 1.00 31.24 C ATOM 0 H ALA A 95 -2.238 -2.848 -4.664 1.00 21.32 H new ATOM 0 HA ALA A 95 -4.179 -2.038 -2.761 1.00 30.41 H new ATOM 0 HB1 ALA A 95 -5.740 -3.176 -4.307 1.00 31.24 H new ATOM 0 HB2 ALA A 95 -4.597 -2.126 -5.178 1.00 31.24 H new ATOM 0 HB3 ALA A 95 -4.355 -3.889 -5.168 1.00 31.24 H new ATOM 37 N THR A 96 -4.052 -5.314 -3.061 1.00 61.33 N ATOM 38 CA THR A 96 -4.222 -6.564 -2.331 1.00 15.44 C ATOM 39 C THR A 96 -4.237 -7.757 -3.278 1.00 63.44 C ATOM 40 O THR A 96 -5.035 -7.809 -4.214 1.00 62.53 O ATOM 41 CB THR A 96 -5.525 -6.560 -1.508 1.00 62.10 C ATOM 42 OG1 THR A 96 -6.375 -5.493 -1.941 1.00 51.45 O ATOM 43 CG2 THR A 96 -5.227 -6.407 -0.024 1.00 72.50 C ATOM 0 H THR A 96 -3.952 -5.426 -4.070 1.00 61.33 H new ATOM 0 HA THR A 96 -3.372 -6.653 -1.654 1.00 15.44 H new ATOM 0 HB THR A 96 -6.030 -7.513 -1.665 1.00 62.10 H new ATOM 0 HG1 THR A 96 -7.201 -5.499 -1.414 1.00 51.45 H new ATOM 0 HG21 THR A 96 -6.162 -6.407 0.537 1.00 72.50 H new ATOM 0 HG22 THR A 96 -4.604 -7.237 0.309 1.00 72.50 H new ATOM 0 HG23 THR A 96 -4.701 -5.467 0.147 1.00 72.50 H new ATOM 51 N ARG A 97 -3.349 -8.715 -3.030 1.00 35.24 N ATOM 52 CA ARG A 97 -3.260 -9.909 -3.862 1.00 12.20 C ATOM 53 C ARG A 97 -3.186 -9.537 -5.340 1.00 0.31 C ATOM 54 O ARG A 97 -3.765 -10.212 -6.190 1.00 13.43 O ATOM 55 CB ARG A 97 -4.464 -10.820 -3.614 1.00 64.33 C ATOM 56 CG ARG A 97 -4.222 -12.268 -4.009 1.00 75.12 C ATOM 57 CD ARG A 97 -5.415 -12.848 -4.754 1.00 23.43 C ATOM 58 NE ARG A 97 -5.752 -12.067 -5.941 1.00 20.24 N ATOM 59 CZ ARG A 97 -6.737 -12.384 -6.773 1.00 53.23 C ATOM 60 NH1 ARG A 97 -7.479 -13.460 -6.549 1.00 42.15 N ATOM 61 NH2 ARG A 97 -6.983 -11.623 -7.832 1.00 50.12 N ATOM 0 H ARG A 97 -2.681 -8.687 -2.260 1.00 35.24 H new ATOM 0 HA ARG A 97 -2.348 -10.442 -3.593 1.00 12.20 H new ATOM 0 HB2 ARG A 97 -4.728 -10.780 -2.557 1.00 64.33 H new ATOM 0 HB3 ARG A 97 -5.319 -10.438 -4.171 1.00 64.33 H new ATOM 0 HG2 ARG A 97 -3.333 -12.332 -4.637 1.00 75.12 H new ATOM 0 HG3 ARG A 97 -4.025 -12.862 -3.117 1.00 75.12 H new ATOM 0 HD2 ARG A 97 -5.195 -13.875 -5.046 1.00 23.43 H new ATOM 0 HD3 ARG A 97 -6.276 -12.884 -4.087 1.00 23.43 H new ATOM 0 HE ARG A 97 -5.201 -11.233 -6.142 1.00 20.24 H new ATOM 0 HH11 ARG A 97 -7.294 -14.047 -5.736 1.00 42.15 H new ATOM 0 HH12 ARG A 97 -8.235 -13.701 -7.190 1.00 42.15 H new ATOM 0 HH21 ARG A 97 -6.415 -10.794 -8.007 1.00 50.12 H new ATOM 0 HH22 ARG A 97 -7.740 -11.867 -8.471 1.00 50.12 H new ATOM 75 N ASN A 98 -2.469 -8.458 -5.638 1.00 11.10 N ATOM 76 CA ASN A 98 -2.320 -7.995 -7.013 1.00 30.20 C ATOM 77 C ASN A 98 -0.855 -8.018 -7.439 1.00 32.22 C ATOM 78 O ASN A 98 -0.464 -8.794 -8.310 1.00 65.33 O ATOM 79 CB ASN A 98 -2.884 -6.581 -7.161 1.00 43.50 C ATOM 80 CG ASN A 98 -4.183 -6.555 -7.943 1.00 1.32 C ATOM 81 OD1 ASN A 98 -4.425 -7.410 -8.794 1.00 61.14 O ATOM 82 ND2 ASN A 98 -5.026 -5.570 -7.656 1.00 51.31 N ATOM 0 H ASN A 98 -1.982 -7.888 -4.946 1.00 11.10 H new ATOM 0 HA ASN A 98 -2.879 -8.671 -7.660 1.00 30.20 H new ATOM 0 HB2 ASN A 98 -3.050 -6.154 -6.172 1.00 43.50 H new ATOM 0 HB3 ASN A 98 -2.149 -5.950 -7.661 1.00 43.50 H new ATOM 0 HD21 ASN A 98 -5.916 -5.501 -8.149 1.00 51.31 H new ATOM 0 HD22 ASN A 98 -4.783 -4.883 -6.942 1.00 51.31 H new ATOM 89 N SER A 99 -0.050 -7.162 -6.817 1.00 74.32 N ATOM 90 CA SER A 99 1.371 -7.082 -7.134 1.00 12.34 C ATOM 91 C SER A 99 2.114 -6.254 -6.089 1.00 72.03 C ATOM 92 O SER A 99 2.509 -5.117 -6.348 1.00 11.34 O ATOM 93 CB SER A 99 1.572 -6.471 -8.522 1.00 60.50 C ATOM 94 OG SER A 99 2.934 -6.152 -8.746 1.00 63.12 O ATOM 0 H SER A 99 -0.358 -6.515 -6.091 1.00 74.32 H new ATOM 0 HA SER A 99 1.777 -8.093 -7.128 1.00 12.34 H new ATOM 0 HB2 SER A 99 1.229 -7.171 -9.284 1.00 60.50 H new ATOM 0 HB3 SER A 99 0.964 -5.572 -8.618 1.00 60.50 H new ATOM 0 HG SER A 99 3.212 -5.448 -8.124 1.00 63.12 H new ATOM 100 N CYS A 100 2.301 -6.833 -4.908 1.00 75.10 N ATOM 101 CA CYS A 100 2.995 -6.151 -3.823 1.00 22.23 C ATOM 102 C CYS A 100 4.104 -5.255 -4.365 1.00 43.54 C ATOM 103 O CYS A 100 4.238 -4.099 -3.961 1.00 22.41 O ATOM 104 CB CYS A 100 3.581 -7.171 -2.844 1.00 45.23 C ATOM 105 SG CYS A 100 2.607 -7.385 -1.320 1.00 53.42 S ATOM 0 H CYS A 100 1.981 -7.774 -4.678 1.00 75.10 H new ATOM 0 HA CYS A 100 2.272 -5.527 -3.298 1.00 22.23 H new ATOM 0 HB2 CYS A 100 3.665 -8.134 -3.347 1.00 45.23 H new ATOM 0 HB3 CYS A 100 4.591 -6.862 -2.576 1.00 45.23 H new ATOM 110 N LYS A 101 4.898 -5.795 -5.284 1.00 54.43 N ATOM 111 CA LYS A 101 5.995 -5.045 -5.885 1.00 14.12 C ATOM 112 C LYS A 101 6.104 -5.343 -7.377 1.00 4.32 C ATOM 113 O LYS A 101 5.784 -6.437 -7.841 1.00 61.01 O ATOM 114 CB LYS A 101 7.314 -5.385 -5.188 1.00 12.14 C ATOM 115 CG LYS A 101 7.882 -6.736 -5.587 1.00 3.51 C ATOM 116 CD LYS A 101 9.046 -6.587 -6.552 1.00 65.21 C ATOM 117 CE LYS A 101 10.228 -5.889 -5.897 1.00 41.41 C ATOM 118 NZ LYS A 101 11.457 -6.730 -5.928 1.00 54.31 N ATOM 0 H LYS A 101 4.802 -6.750 -5.629 1.00 54.43 H new ATOM 0 HA LYS A 101 5.788 -3.982 -5.759 1.00 14.12 H new ATOM 0 HB2 LYS A 101 8.046 -4.611 -5.417 1.00 12.14 H new ATOM 0 HB3 LYS A 101 7.160 -5.369 -4.109 1.00 12.14 H new ATOM 0 HG2 LYS A 101 8.212 -7.270 -4.696 1.00 3.51 H new ATOM 0 HG3 LYS A 101 7.100 -7.339 -6.049 1.00 3.51 H new ATOM 0 HD2 LYS A 101 9.354 -7.571 -6.907 1.00 65.21 H new ATOM 0 HD3 LYS A 101 8.725 -6.019 -7.425 1.00 65.21 H new ATOM 0 HE2 LYS A 101 10.421 -4.946 -6.408 1.00 41.41 H new ATOM 0 HE3 LYS A 101 9.980 -5.647 -4.864 1.00 41.41 H new ATOM 0 HZ1 LYS A 101 12.239 -6.218 -5.472 1.00 54.31 H new ATOM 0 HZ2 LYS A 101 11.282 -7.620 -5.419 1.00 54.31 H new ATOM 0 HZ3 LYS A 101 11.709 -6.940 -6.915 1.00 54.31 H new ATOM 132 N PRO A 102 6.569 -4.348 -8.147 1.00 43.20 N ATOM 133 CA PRO A 102 6.734 -4.481 -9.598 1.00 0.44 C ATOM 134 C PRO A 102 7.869 -5.429 -9.968 1.00 22.13 C ATOM 135 O PRO A 102 8.887 -5.010 -10.518 1.00 55.45 O ATOM 136 CB PRO A 102 7.060 -3.055 -10.050 1.00 13.14 C ATOM 137 CG PRO A 102 7.658 -2.405 -8.850 1.00 53.51 C ATOM 138 CD PRO A 102 6.970 -3.017 -7.661 1.00 44.11 C ATOM 0 HA PRO A 102 5.847 -4.901 -10.072 1.00 0.44 H new ATOM 0 HB2 PRO A 102 7.756 -3.055 -10.889 1.00 13.14 H new ATOM 0 HB3 PRO A 102 6.164 -2.529 -10.380 1.00 13.14 H new ATOM 0 HG2 PRO A 102 8.734 -2.576 -8.809 1.00 53.51 H new ATOM 0 HG3 PRO A 102 7.507 -1.326 -8.875 1.00 53.51 H new ATOM 0 HD2 PRO A 102 7.638 -3.087 -6.802 1.00 44.11 H new ATOM 0 HD3 PRO A 102 6.109 -2.427 -7.348 1.00 44.11 H new ATOM 146 N ALA A 103 7.688 -6.710 -9.662 1.00 14.42 N ATOM 147 CA ALA A 103 8.696 -7.718 -9.965 1.00 12.22 C ATOM 148 C ALA A 103 8.405 -9.023 -9.231 1.00 41.34 C ATOM 149 O ALA A 103 8.811 -10.097 -9.672 1.00 64.34 O ATOM 150 CB ALA A 103 10.081 -7.204 -9.603 1.00 24.02 C ATOM 0 H ALA A 103 6.852 -7.074 -9.204 1.00 14.42 H new ATOM 0 HA ALA A 103 8.663 -7.919 -11.036 1.00 12.22 H new ATOM 0 HB1 ALA A 103 10.824 -7.967 -9.834 1.00 24.02 H new ATOM 0 HB2 ALA A 103 10.296 -6.302 -10.177 1.00 24.02 H new ATOM 0 HB3 ALA A 103 10.117 -6.974 -8.538 1.00 24.02 H new ATOM 156 N ALA A 104 7.700 -8.921 -8.109 1.00 70.15 N ATOM 157 CA ALA A 104 7.354 -10.094 -7.316 1.00 0.32 C ATOM 158 C ALA A 104 6.358 -9.739 -6.217 1.00 4.53 C ATOM 159 O ALA A 104 5.507 -8.868 -6.395 1.00 3.20 O ATOM 160 CB ALA A 104 8.607 -10.713 -6.715 1.00 64.03 C ATOM 0 H ALA A 104 7.358 -8.039 -7.729 1.00 70.15 H new ATOM 0 HA ALA A 104 6.883 -10.822 -7.976 1.00 0.32 H new ATOM 0 HB1 ALA A 104 8.334 -11.588 -6.125 1.00 64.03 H new ATOM 0 HB2 ALA A 104 9.285 -11.012 -7.515 1.00 64.03 H new ATOM 0 HB3 ALA A 104 9.102 -9.983 -6.074 1.00 64.03 H new ATOM 166 N ALA A 105 6.471 -10.419 -5.081 1.00 14.14 N ATOM 167 CA ALA A 105 5.581 -10.174 -3.952 1.00 51.23 C ATOM 168 C ALA A 105 6.354 -9.648 -2.748 1.00 10.32 C ATOM 169 O ALA A 105 6.845 -10.422 -1.927 1.00 61.12 O ATOM 170 CB ALA A 105 4.831 -11.446 -3.586 1.00 14.31 C ATOM 0 H ALA A 105 7.170 -11.144 -4.918 1.00 14.14 H new ATOM 0 HA ALA A 105 4.860 -9.412 -4.248 1.00 51.23 H new ATOM 0 HB1 ALA A 105 4.170 -11.249 -2.742 1.00 14.31 H new ATOM 0 HB2 ALA A 105 4.240 -11.778 -4.439 1.00 14.31 H new ATOM 0 HB3 ALA A 105 5.545 -12.224 -3.314 1.00 14.31 H new ATOM 176 N ALA A 106 6.459 -8.326 -2.649 1.00 35.53 N ATOM 177 CA ALA A 106 7.171 -7.697 -1.544 1.00 31.34 C ATOM 178 C ALA A 106 6.603 -6.315 -1.241 1.00 4.32 C ATOM 179 O ALA A 106 7.162 -5.299 -1.655 1.00 3.41 O ATOM 180 CB ALA A 106 8.656 -7.603 -1.859 1.00 4.22 C ATOM 0 H ALA A 106 6.060 -7.671 -3.321 1.00 35.53 H new ATOM 0 HA ALA A 106 7.038 -8.317 -0.658 1.00 31.34 H new ATOM 0 HB1 ALA A 106 9.176 -7.131 -1.025 1.00 4.22 H new ATOM 0 HB2 ALA A 106 9.058 -8.604 -2.018 1.00 4.22 H new ATOM 0 HB3 ALA A 106 8.800 -7.007 -2.760 1.00 4.22 H new ATOM 186 N CYS A 107 5.490 -6.283 -0.517 1.00 14.02 N ATOM 187 CA CYS A 107 4.845 -5.025 -0.159 1.00 70.22 C ATOM 188 C CYS A 107 5.828 -4.089 0.538 1.00 60.11 C ATOM 189 O CYS A 107 6.906 -4.507 0.963 1.00 54.01 O ATOM 190 CB CYS A 107 3.641 -5.285 0.748 1.00 74.12 C ATOM 191 SG CYS A 107 2.323 -6.274 -0.031 1.00 2.44 S ATOM 0 H CYS A 107 5.015 -7.115 -0.166 1.00 14.02 H new ATOM 0 HA CYS A 107 4.503 -4.547 -1.077 1.00 70.22 H new ATOM 0 HB2 CYS A 107 3.981 -5.797 1.648 1.00 74.12 H new ATOM 0 HB3 CYS A 107 3.224 -4.329 1.064 1.00 74.12 H new ATOM 196 N CYS A 108 5.449 -2.821 0.652 1.00 11.31 N ATOM 197 CA CYS A 108 6.295 -1.824 1.297 1.00 63.10 C ATOM 198 C CYS A 108 5.553 -1.138 2.440 1.00 1.31 C ATOM 199 O CYS A 108 6.170 -0.585 3.351 1.00 32.22 O ATOM 200 CB CYS A 108 6.760 -0.782 0.277 1.00 34.24 C ATOM 201 SG CYS A 108 6.511 -1.278 -1.458 1.00 13.51 S ATOM 0 H CYS A 108 4.560 -2.459 0.306 1.00 11.31 H new ATOM 0 HA CYS A 108 7.166 -2.334 1.708 1.00 63.10 H new ATOM 0 HB2 CYS A 108 6.226 0.151 0.457 1.00 34.24 H new ATOM 0 HB3 CYS A 108 7.819 -0.579 0.437 1.00 34.24 H new ATOM 206 N ASP A 109 4.226 -1.178 2.385 1.00 45.52 N ATOM 207 CA ASP A 109 3.399 -0.561 3.416 1.00 64.04 C ATOM 208 C ASP A 109 3.855 -0.990 4.807 1.00 71.43 C ATOM 209 O ASP A 109 4.010 -2.177 5.097 1.00 5.31 O ATOM 210 CB ASP A 109 1.930 -0.931 3.210 1.00 72.54 C ATOM 211 CG ASP A 109 1.000 0.247 3.422 1.00 3.13 C ATOM 212 OD1 ASP A 109 0.863 1.069 2.493 1.00 50.24 O ATOM 213 OD2 ASP A 109 0.411 0.348 4.519 1.00 51.11 O ATOM 0 H ASP A 109 3.700 -1.631 1.638 1.00 45.52 H new ATOM 0 HA ASP A 109 3.508 0.521 3.336 1.00 64.04 H new ATOM 0 HB2 ASP A 109 1.795 -1.320 2.201 1.00 72.54 H new ATOM 0 HB3 ASP A 109 1.660 -1.732 3.899 1.00 72.54 H new ATOM 218 N PRO A 110 4.075 -0.004 5.688 1.00 4.13 N ATOM 219 CA PRO A 110 4.517 -0.255 7.063 1.00 30.14 C ATOM 220 C PRO A 110 3.429 -0.903 7.912 1.00 33.24 C ATOM 221 O PRO A 110 3.680 -1.876 8.623 1.00 74.34 O ATOM 222 CB PRO A 110 4.845 1.144 7.592 1.00 63.44 C ATOM 223 CG PRO A 110 4.009 2.064 6.772 1.00 54.21 C ATOM 224 CD PRO A 110 3.910 1.433 5.411 1.00 62.23 C ATOM 0 HA PRO A 110 5.358 -0.948 7.100 1.00 30.14 H new ATOM 0 HB2 PRO A 110 4.608 1.232 8.652 1.00 63.44 H new ATOM 0 HB3 PRO A 110 5.906 1.370 7.483 1.00 63.44 H new ATOM 0 HG2 PRO A 110 3.021 2.193 7.215 1.00 54.21 H new ATOM 0 HG3 PRO A 110 4.463 3.053 6.711 1.00 54.21 H new ATOM 0 HD2 PRO A 110 2.950 1.644 4.939 1.00 62.23 H new ATOM 0 HD3 PRO A 110 4.684 1.804 4.739 1.00 62.23 H new ATOM 232 N ALA A 111 2.219 -0.358 7.833 1.00 5.55 N ATOM 233 CA ALA A 111 1.092 -0.885 8.593 1.00 45.41 C ATOM 234 C ALA A 111 0.653 -2.241 8.053 1.00 61.32 C ATOM 235 O ALA A 111 0.185 -3.097 8.804 1.00 41.35 O ATOM 236 CB ALA A 111 -0.069 0.098 8.565 1.00 43.13 C ATOM 0 H ALA A 111 1.994 0.448 7.250 1.00 5.55 H new ATOM 0 HA ALA A 111 1.413 -1.021 9.626 1.00 45.41 H new ATOM 0 HB1 ALA A 111 -0.904 -0.308 9.136 1.00 43.13 H new ATOM 0 HB2 ALA A 111 0.245 1.045 9.005 1.00 43.13 H new ATOM 0 HB3 ALA A 111 -0.381 0.263 7.534 1.00 43.13 H new ATOM 242 N ALA A 112 0.806 -2.431 6.746 1.00 3.24 N ATOM 243 CA ALA A 112 0.426 -3.684 6.106 1.00 24.15 C ATOM 244 C ALA A 112 1.600 -4.657 6.064 1.00 42.43 C ATOM 245 O ALA A 112 2.725 -4.303 6.417 1.00 41.53 O ATOM 246 CB ALA A 112 -0.096 -3.422 4.702 1.00 70.33 C ATOM 0 H ALA A 112 1.191 -1.732 6.110 1.00 3.24 H new ATOM 0 HA ALA A 112 -0.368 -4.140 6.697 1.00 24.15 H new ATOM 0 HB1 ALA A 112 -0.376 -4.367 4.236 1.00 70.33 H new ATOM 0 HB2 ALA A 112 -0.968 -2.770 4.754 1.00 70.33 H new ATOM 0 HB3 ALA A 112 0.682 -2.941 4.109 1.00 70.33 H new ATOM 252 N SER A 113 1.331 -5.884 5.630 1.00 14.20 N ATOM 253 CA SER A 113 2.364 -6.909 5.546 1.00 41.04 C ATOM 254 C SER A 113 1.877 -8.106 4.735 1.00 32.22 C ATOM 255 O SER A 113 0.947 -8.806 5.137 1.00 20.23 O ATOM 256 CB SER A 113 2.778 -7.362 6.947 1.00 45.00 C ATOM 257 OG SER A 113 1.644 -7.618 7.757 1.00 51.44 O ATOM 0 H SER A 113 0.406 -6.192 5.331 1.00 14.20 H new ATOM 0 HA SER A 113 3.229 -6.478 5.041 1.00 41.04 H new ATOM 0 HB2 SER A 113 3.388 -8.262 6.876 1.00 45.00 H new ATOM 0 HB3 SER A 113 3.396 -6.594 7.413 1.00 45.00 H new ATOM 0 HG SER A 113 1.011 -8.182 7.265 1.00 51.44 H new ATOM 263 N CYS A 114 2.512 -8.336 3.591 1.00 54.55 N ATOM 264 CA CYS A 114 2.145 -9.447 2.721 1.00 15.13 C ATOM 265 C CYS A 114 2.272 -10.778 3.457 1.00 42.23 C ATOM 266 O CYS A 114 2.515 -10.812 4.663 1.00 12.44 O ATOM 267 CB CYS A 114 3.026 -9.456 1.471 1.00 73.14 C ATOM 268 SG CYS A 114 2.784 -8.017 0.380 1.00 75.32 S ATOM 0 H CYS A 114 3.284 -7.767 3.244 1.00 54.55 H new ATOM 0 HA CYS A 114 1.105 -9.315 2.422 1.00 15.13 H new ATOM 0 HB2 CYS A 114 4.072 -9.495 1.777 1.00 73.14 H new ATOM 0 HB3 CYS A 114 2.825 -10.366 0.905 1.00 73.14 H new ATOM 273 N TYR A 115 2.108 -11.872 2.721 1.00 14.43 N ATOM 274 CA TYR A 115 2.202 -13.205 3.303 1.00 21.22 C ATOM 275 C TYR A 115 3.086 -14.110 2.451 1.00 64.24 C ATOM 276 O TYR A 115 2.766 -14.404 1.299 1.00 64.45 O ATOM 277 CB TYR A 115 0.810 -13.822 3.446 1.00 33.02 C ATOM 278 CG TYR A 115 0.826 -15.238 3.977 1.00 42.23 C ATOM 279 CD1 TYR A 115 1.024 -16.317 3.125 1.00 65.43 C ATOM 280 CD2 TYR A 115 0.643 -15.496 5.329 1.00 35.14 C ATOM 281 CE1 TYR A 115 1.040 -17.613 3.605 1.00 54.23 C ATOM 282 CE2 TYR A 115 0.658 -16.788 5.818 1.00 14.14 C ATOM 283 CZ TYR A 115 0.856 -17.843 4.952 1.00 2.22 C ATOM 284 OH TYR A 115 0.871 -19.131 5.435 1.00 35.32 O ATOM 0 H TYR A 115 1.909 -11.861 1.721 1.00 14.43 H new ATOM 0 HA TYR A 115 2.653 -13.111 4.291 1.00 21.22 H new ATOM 0 HB2 TYR A 115 0.213 -13.200 4.113 1.00 33.02 H new ATOM 0 HB3 TYR A 115 0.316 -13.813 2.474 1.00 33.02 H new ATOM 0 HD1 TYR A 115 1.168 -16.140 2.069 1.00 65.43 H new ATOM 0 HD2 TYR A 115 0.486 -14.673 6.010 1.00 35.14 H new ATOM 0 HE1 TYR A 115 1.196 -18.441 2.929 1.00 54.23 H new ATOM 0 HE2 TYR A 115 0.515 -16.971 6.873 1.00 14.14 H new ATOM 0 HH TYR A 115 0.728 -19.119 6.404 1.00 35.32 H new ATOM 294 N CYS A 116 4.201 -14.549 3.026 1.00 71.32 N ATOM 295 CA CYS A 116 5.133 -15.421 2.321 1.00 22.14 C ATOM 296 C CYS A 116 4.555 -16.825 2.168 1.00 24.14 C ATOM 297 O CYS A 116 4.259 -17.496 3.157 1.00 75.42 O ATOM 298 CB CYS A 116 6.467 -15.485 3.068 1.00 62.22 C ATOM 299 SG CYS A 116 7.211 -13.856 3.403 1.00 33.21 S ATOM 0 H CYS A 116 4.481 -14.315 3.979 1.00 71.32 H new ATOM 0 HA CYS A 116 5.300 -15.006 1.327 1.00 22.14 H new ATOM 0 HB2 CYS A 116 6.317 -16.005 4.014 1.00 62.22 H new ATOM 0 HB3 CYS A 116 7.170 -16.080 2.485 1.00 62.22 H new ATOM 304 N ARG A 117 4.399 -17.262 0.923 1.00 22.21 N ATOM 305 CA ARG A 117 3.856 -18.585 0.640 1.00 24.43 C ATOM 306 C ARG A 117 4.961 -19.545 0.207 1.00 11.10 C ATOM 307 O ARG A 117 4.886 -20.748 0.458 1.00 41.04 O ATOM 308 CB ARG A 117 2.785 -18.499 -0.449 1.00 4.44 C ATOM 309 CG ARG A 117 2.706 -17.136 -1.118 1.00 22.22 C ATOM 310 CD ARG A 117 3.787 -16.971 -2.175 1.00 74.22 C ATOM 311 NE ARG A 117 3.336 -17.415 -3.492 1.00 24.34 N ATOM 312 CZ ARG A 117 2.411 -16.782 -4.204 1.00 31.31 C ATOM 313 NH1 ARG A 117 1.841 -15.683 -3.729 1.00 71.41 N ATOM 314 NH2 ARG A 117 2.054 -17.248 -5.394 1.00 63.11 N ATOM 0 H ARG A 117 4.641 -16.719 0.094 1.00 22.21 H new ATOM 0 HA ARG A 117 3.404 -18.967 1.555 1.00 24.43 H new ATOM 0 HB2 ARG A 117 2.988 -19.255 -1.207 1.00 4.44 H new ATOM 0 HB3 ARG A 117 1.815 -18.737 -0.013 1.00 4.44 H new ATOM 0 HG2 ARG A 117 1.725 -17.011 -1.577 1.00 22.22 H new ATOM 0 HG3 ARG A 117 2.809 -16.354 -0.366 1.00 22.22 H new ATOM 0 HD2 ARG A 117 4.086 -15.924 -2.228 1.00 74.22 H new ATOM 0 HD3 ARG A 117 4.670 -17.540 -1.883 1.00 74.22 H new ATOM 0 HE ARG A 117 3.755 -18.257 -3.886 1.00 24.34 H new ATOM 0 HH11 ARG A 117 2.113 -15.322 -2.815 1.00 71.41 H new ATOM 0 HH12 ARG A 117 1.131 -15.199 -4.278 1.00 71.41 H new ATOM 0 HH21 ARG A 117 2.490 -18.093 -5.763 1.00 63.11 H new ATOM 0 HH22 ARG A 117 1.343 -16.761 -5.940 1.00 63.11 H new ATOM 328 N PHE A 118 5.985 -19.004 -0.445 1.00 20.41 N ATOM 329 CA PHE A 118 7.104 -19.812 -0.915 1.00 25.34 C ATOM 330 C PHE A 118 6.812 -20.399 -2.292 1.00 54.35 C ATOM 331 O PHE A 118 7.709 -20.540 -3.123 1.00 42.53 O ATOM 332 CB PHE A 118 7.401 -20.938 0.079 1.00 52.23 C ATOM 333 CG PHE A 118 8.848 -21.339 0.116 1.00 52.11 C ATOM 334 CD1 PHE A 118 9.820 -20.439 0.522 1.00 53.34 C ATOM 335 CD2 PHE A 118 9.236 -22.616 -0.255 1.00 70.24 C ATOM 336 CE1 PHE A 118 11.152 -20.805 0.557 1.00 1.33 C ATOM 337 CE2 PHE A 118 10.567 -22.988 -0.221 1.00 53.12 C ATOM 338 CZ PHE A 118 11.526 -22.081 0.184 1.00 0.24 C ATOM 0 H PHE A 118 6.063 -18.010 -0.660 1.00 20.41 H new ATOM 0 HA PHE A 118 7.978 -19.165 -0.993 1.00 25.34 H new ATOM 0 HB2 PHE A 118 7.094 -20.622 1.076 1.00 52.23 H new ATOM 0 HB3 PHE A 118 6.798 -21.808 -0.179 1.00 52.23 H new ATOM 0 HD1 PHE A 118 9.533 -19.440 0.815 1.00 53.34 H new ATOM 0 HD2 PHE A 118 8.490 -23.329 -0.574 1.00 70.24 H new ATOM 0 HE1 PHE A 118 11.900 -20.094 0.876 1.00 1.33 H new ATOM 0 HE2 PHE A 118 10.856 -23.987 -0.511 1.00 53.12 H new ATOM 0 HZ PHE A 118 12.567 -22.369 0.209 1.00 0.24 H new ATOM 348 N PHE A 119 5.549 -20.740 -2.528 1.00 12.35 N ATOM 349 CA PHE A 119 5.136 -21.313 -3.804 1.00 5.45 C ATOM 350 C PHE A 119 5.766 -20.555 -4.969 1.00 0.22 C ATOM 351 O PHE A 119 6.162 -21.152 -5.970 1.00 11.00 O ATOM 352 CB PHE A 119 3.612 -21.288 -3.929 1.00 33.02 C ATOM 353 CG PHE A 119 3.056 -22.443 -4.711 1.00 72.24 C ATOM 354 CD1 PHE A 119 3.059 -22.424 -6.097 1.00 24.21 C ATOM 355 CD2 PHE A 119 2.530 -23.548 -4.062 1.00 22.43 C ATOM 356 CE1 PHE A 119 2.548 -23.486 -6.819 1.00 52.42 C ATOM 357 CE2 PHE A 119 2.018 -24.613 -4.779 1.00 35.02 C ATOM 358 CZ PHE A 119 2.027 -24.582 -6.159 1.00 44.25 C ATOM 0 H PHE A 119 4.794 -20.629 -1.852 1.00 12.35 H new ATOM 0 HA PHE A 119 5.479 -22.347 -3.838 1.00 5.45 H new ATOM 0 HB2 PHE A 119 3.173 -21.291 -2.931 1.00 33.02 H new ATOM 0 HB3 PHE A 119 3.310 -20.356 -4.408 1.00 33.02 H new ATOM 0 HD1 PHE A 119 3.465 -21.570 -6.618 1.00 24.21 H new ATOM 0 HD2 PHE A 119 2.520 -23.578 -2.982 1.00 22.43 H new ATOM 0 HE1 PHE A 119 2.556 -23.459 -7.899 1.00 52.42 H new ATOM 0 HE2 PHE A 119 1.611 -25.468 -4.260 1.00 35.02 H new ATOM 0 HZ PHE A 119 1.628 -25.413 -6.722 1.00 44.25 H new ATOM 368 N ARG A 120 5.854 -19.236 -4.830 1.00 64.04 N ATOM 369 CA ARG A 120 6.434 -18.396 -5.871 1.00 53.34 C ATOM 370 C ARG A 120 7.723 -17.739 -5.386 1.00 32.53 C ATOM 371 O ARG A 120 8.418 -17.072 -6.152 1.00 22.25 O ATOM 372 CB ARG A 120 5.434 -17.322 -6.305 1.00 1.22 C ATOM 373 CG ARG A 120 5.485 -16.063 -5.454 1.00 32.53 C ATOM 374 CD ARG A 120 6.308 -14.973 -6.121 1.00 13.52 C ATOM 375 NE ARG A 120 5.559 -13.725 -6.252 1.00 62.44 N ATOM 376 CZ ARG A 120 4.535 -13.567 -7.083 1.00 60.24 C ATOM 377 NH1 ARG A 120 4.139 -14.572 -7.852 1.00 64.41 N ATOM 378 NH2 ARG A 120 3.904 -12.402 -7.146 1.00 50.32 N ATOM 0 H ARG A 120 5.531 -18.726 -4.007 1.00 64.04 H new ATOM 0 HA ARG A 120 6.670 -19.031 -6.725 1.00 53.34 H new ATOM 0 HB2 ARG A 120 5.627 -17.056 -7.344 1.00 1.22 H new ATOM 0 HB3 ARG A 120 4.427 -17.737 -6.264 1.00 1.22 H new ATOM 0 HG2 ARG A 120 4.472 -15.700 -5.279 1.00 32.53 H new ATOM 0 HG3 ARG A 120 5.913 -16.298 -4.479 1.00 32.53 H new ATOM 0 HD2 ARG A 120 7.212 -14.794 -5.539 1.00 13.52 H new ATOM 0 HD3 ARG A 120 6.625 -15.311 -7.108 1.00 13.52 H new ATOM 0 HE ARG A 120 5.838 -12.932 -5.674 1.00 62.44 H new ATOM 0 HH11 ARG A 120 4.621 -15.470 -7.806 1.00 64.41 H new ATOM 0 HH12 ARG A 120 3.352 -14.447 -8.489 1.00 64.41 H new ATOM 0 HH21 ARG A 120 4.205 -11.626 -6.556 1.00 50.32 H new ATOM 0 HH22 ARG A 120 3.118 -12.282 -7.785 1.00 50.32 H new ATOM 392 N SER A 121 8.035 -17.934 -4.108 1.00 52.43 N ATOM 393 CA SER A 121 9.238 -17.357 -3.519 1.00 73.31 C ATOM 394 C SER A 121 9.049 -15.868 -3.245 1.00 72.33 C ATOM 395 O SER A 121 9.829 -15.037 -3.708 1.00 63.11 O ATOM 396 CB SER A 121 10.437 -17.569 -4.446 1.00 14.15 C ATOM 397 OG SER A 121 11.644 -17.644 -3.708 1.00 2.22 O ATOM 0 H SER A 121 7.472 -18.487 -3.462 1.00 52.43 H new ATOM 0 HA SER A 121 9.427 -17.861 -2.571 1.00 73.31 H new ATOM 0 HB2 SER A 121 10.300 -18.486 -5.019 1.00 14.15 H new ATOM 0 HB3 SER A 121 10.496 -16.750 -5.163 1.00 14.15 H new ATOM 0 HG SER A 121 12.395 -17.781 -4.322 1.00 2.22 H new ATOM 403 N ALA A 122 8.006 -15.540 -2.490 1.00 1.24 N ATOM 404 CA ALA A 122 7.715 -14.152 -2.152 1.00 35.13 C ATOM 405 C ALA A 122 6.505 -14.054 -1.228 1.00 72.45 C ATOM 406 O ALA A 122 5.914 -15.067 -0.853 1.00 71.51 O ATOM 407 CB ALA A 122 7.483 -13.339 -3.416 1.00 52.44 C ATOM 0 H ALA A 122 7.349 -16.216 -2.101 1.00 1.24 H new ATOM 0 HA ALA A 122 8.577 -13.744 -1.624 1.00 35.13 H new ATOM 0 HB1 ALA A 122 7.267 -12.305 -3.149 1.00 52.44 H new ATOM 0 HB2 ALA A 122 8.376 -13.373 -4.040 1.00 52.44 H new ATOM 0 HB3 ALA A 122 6.640 -13.755 -3.967 1.00 52.44 H new ATOM 413 N CYS A 123 6.141 -12.829 -0.865 1.00 23.11 N ATOM 414 CA CYS A 123 5.003 -12.598 0.016 1.00 75.44 C ATOM 415 C CYS A 123 3.964 -11.709 -0.661 1.00 15.44 C ATOM 416 O CYS A 123 4.218 -10.535 -0.932 1.00 42.01 O ATOM 417 CB CYS A 123 5.465 -11.956 1.325 1.00 65.31 C ATOM 418 SG CYS A 123 7.031 -12.629 1.970 1.00 12.40 S ATOM 0 H CYS A 123 6.618 -11.980 -1.168 1.00 23.11 H new ATOM 0 HA CYS A 123 4.544 -13.562 0.236 1.00 75.44 H new ATOM 0 HB2 CYS A 123 5.579 -10.883 1.171 1.00 65.31 H new ATOM 0 HB3 CYS A 123 4.687 -12.089 2.077 1.00 65.31 H new ATOM 423 N TYR A 124 2.793 -12.275 -0.929 1.00 74.32 N ATOM 424 CA TYR A 124 1.715 -11.535 -1.575 1.00 45.04 C ATOM 425 C TYR A 124 0.873 -10.789 -0.545 1.00 74.24 C ATOM 426 O TYR A 124 0.670 -11.267 0.571 1.00 15.44 O ATOM 427 CB TYR A 124 0.830 -12.484 -2.385 1.00 31.03 C ATOM 428 CG TYR A 124 -0.022 -13.395 -1.529 1.00 43.43 C ATOM 429 CD1 TYR A 124 0.522 -14.521 -0.924 1.00 10.43 C ATOM 430 CD2 TYR A 124 -1.370 -13.128 -1.326 1.00 72.20 C ATOM 431 CE1 TYR A 124 -0.253 -15.356 -0.142 1.00 43.31 C ATOM 432 CE2 TYR A 124 -2.152 -13.957 -0.545 1.00 12.22 C ATOM 433 CZ TYR A 124 -1.589 -15.069 0.045 1.00 71.55 C ATOM 434 OH TYR A 124 -2.364 -15.898 0.824 1.00 62.04 O ATOM 0 H TYR A 124 2.566 -13.245 -0.709 1.00 74.32 H new ATOM 0 HA TYR A 124 2.163 -10.804 -2.249 1.00 45.04 H new ATOM 0 HB2 TYR A 124 0.180 -11.897 -3.034 1.00 31.03 H new ATOM 0 HB3 TYR A 124 1.461 -13.093 -3.032 1.00 31.03 H new ATOM 0 HD1 TYR A 124 1.568 -14.748 -1.067 1.00 10.43 H new ATOM 0 HD2 TYR A 124 -1.814 -12.258 -1.786 1.00 72.20 H new ATOM 0 HE1 TYR A 124 0.185 -16.228 0.320 1.00 43.31 H new ATOM 0 HE2 TYR A 124 -3.199 -13.735 -0.397 1.00 12.22 H new ATOM 0 HH TYR A 124 -3.281 -15.554 0.855 1.00 62.04 H new ATOM 444 N CYS A 125 0.383 -9.615 -0.929 1.00 45.13 N ATOM 445 CA CYS A 125 -0.438 -8.801 -0.042 1.00 1.14 C ATOM 446 C CYS A 125 -1.792 -9.460 0.203 1.00 32.33 C ATOM 447 O CYS A 125 -2.781 -9.134 -0.454 1.00 2.12 O ATOM 448 CB CYS A 125 -0.638 -7.405 -0.635 1.00 1.12 C ATOM 449 SG CYS A 125 0.463 -6.134 0.067 1.00 61.34 S ATOM 0 H CYS A 125 0.541 -9.206 -1.850 1.00 45.13 H new ATOM 0 HA CYS A 125 0.081 -8.712 0.912 1.00 1.14 H new ATOM 0 HB2 CYS A 125 -0.479 -7.453 -1.712 1.00 1.12 H new ATOM 0 HB3 CYS A 125 -1.673 -7.100 -0.479 1.00 1.12 H new ATOM 454 N ARG A 126 -1.829 -10.389 1.153 1.00 23.20 N ATOM 455 CA ARG A 126 -3.061 -11.095 1.484 1.00 25.13 C ATOM 456 C ARG A 126 -4.169 -10.112 1.850 1.00 70.24 C ATOM 457 O ARG A 126 -3.968 -8.898 1.828 1.00 23.41 O ATOM 458 CB ARG A 126 -2.822 -12.065 2.643 1.00 1.11 C ATOM 459 CG ARG A 126 -1.995 -11.472 3.773 1.00 74.43 C ATOM 460 CD ARG A 126 -2.159 -12.267 5.059 1.00 63.43 C ATOM 461 NE ARG A 126 -2.251 -13.703 4.807 1.00 43.02 N ATOM 462 CZ ARG A 126 -3.399 -14.368 4.757 1.00 34.22 C ATOM 463 NH1 ARG A 126 -4.547 -13.730 4.941 1.00 72.41 N ATOM 464 NH2 ARG A 126 -3.402 -15.674 4.523 1.00 65.30 N ATOM 0 H ARG A 126 -1.020 -10.670 1.707 1.00 23.20 H new ATOM 0 HA ARG A 126 -3.375 -11.659 0.606 1.00 25.13 H new ATOM 0 HB2 ARG A 126 -3.784 -12.388 3.039 1.00 1.11 H new ATOM 0 HB3 ARG A 126 -2.319 -12.954 2.264 1.00 1.11 H new ATOM 0 HG2 ARG A 126 -0.944 -11.455 3.486 1.00 74.43 H new ATOM 0 HG3 ARG A 126 -2.296 -10.438 3.942 1.00 74.43 H new ATOM 0 HD2 ARG A 126 -1.314 -12.068 5.718 1.00 63.43 H new ATOM 0 HD3 ARG A 126 -3.056 -11.932 5.580 1.00 63.43 H new ATOM 0 HE ARG A 126 -1.386 -14.223 4.661 1.00 43.02 H new ATOM 0 HH11 ARG A 126 -4.549 -12.726 5.121 1.00 72.41 H new ATOM 0 HH12 ARG A 126 -5.428 -14.243 4.902 1.00 72.41 H new ATOM 0 HH21 ARG A 126 -2.521 -16.169 4.381 1.00 65.30 H new ATOM 0 HH22 ARG A 126 -4.285 -16.183 4.485 1.00 65.30 H new TER 478 ARG A 126