USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 270 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 Set 1.1: A 5 ASN : amide:sc= -0.685 K(o=-0.87,f=-3.8!) USER MOD Set 1.2: A 32 GLN : amide:sc= -0.188 K(o=-0.87,f=-3.1!) USER MOD Single : A 1 CYS N :NH3+ -124:sc= 1.59 (180deg=-0.617) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.237 USER MOD Single : A 6 ASN : amide:sc= 2.28 K(o=2.3,f=-11!) USER MOD Single : A 7 ASN : amide:sc= -0.889 K(o=-0.89,f=-5.9!) USER MOD Single : A 8 THR OG1 : rot -30:sc= 1.19 USER MOD Single : A 10 LYS NZ :NH3+ -170:sc=-0.00455 (180deg=-0.11) USER MOD Single : A 11 SER OG : rot -12:sc= 1.71 USER MOD Single : A 13 HIS : no HD1:sc= -1.34 X(o=-1.3,f=-1) USER MOD Single : A 21 TYR OH : rot -123:sc= 0.77 USER MOD Single : A 22 THR OG1 : rot -60:sc= 0.246 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.086 USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.342 -5.536 -3.562 1.00 0.00 N ATOM 2 CA CYS A 1 4.698 -4.149 -3.282 1.00 0.00 C ATOM 3 C CYS A 1 3.951 -3.567 -2.052 1.00 0.00 C ATOM 4 O CYS A 1 3.159 -4.231 -1.385 1.00 0.00 O ATOM 5 CB CYS A 1 4.498 -3.241 -4.533 1.00 0.00 C ATOM 6 SG CYS A 1 3.319 -3.607 -5.873 1.00 0.00 S ATOM 0 H1 CYS A 1 5.202 -6.120 -3.571 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.695 -5.884 -2.826 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.874 -5.594 -4.489 1.00 0.00 H new ATOM 0 HA CYS A 1 5.759 -4.158 -3.031 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.233 -2.254 -4.155 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.477 -3.150 -5.004 1.00 0.00 H new ATOM 12 N THR A 2 4.211 -2.283 -1.752 1.00 0.00 N ATOM 13 CA THR A 2 3.444 -1.476 -0.790 1.00 0.00 C ATOM 14 C THR A 2 3.048 -0.098 -1.346 1.00 0.00 C ATOM 15 O THR A 2 3.349 0.265 -2.483 1.00 0.00 O ATOM 16 CB THR A 2 4.204 -1.309 0.549 1.00 0.00 C ATOM 17 OG1 THR A 2 3.294 -0.927 1.566 1.00 0.00 O ATOM 18 CG2 THR A 2 5.318 -0.245 0.522 1.00 0.00 C ATOM 0 H THR A 2 4.978 -1.766 -2.182 1.00 0.00 H new ATOM 0 HA THR A 2 2.524 -2.031 -0.606 1.00 0.00 H new ATOM 0 HB THR A 2 4.669 -2.277 0.736 1.00 0.00 H new ATOM 0 HG1 THR A 2 3.775 -0.823 2.413 1.00 0.00 H new ATOM 0 HG21 THR A 2 5.797 -0.195 1.500 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.059 -0.513 -0.232 1.00 0.00 H new ATOM 0 HG23 THR A 2 4.888 0.726 0.279 1.00 0.00 H new ATOM 26 N ARG A 3 2.435 0.676 -0.453 1.00 0.00 N ATOM 27 CA ARG A 3 2.102 2.099 -0.486 1.00 0.00 C ATOM 28 C ARG A 3 3.173 2.939 -1.228 1.00 0.00 C ATOM 29 O ARG A 3 4.326 2.968 -0.784 1.00 0.00 O ATOM 30 CB ARG A 3 2.017 2.479 1.003 1.00 0.00 C ATOM 31 CG ARG A 3 2.002 3.972 1.350 1.00 0.00 C ATOM 32 CD ARG A 3 2.045 4.067 2.886 1.00 0.00 C ATOM 33 NE ARG A 3 2.776 5.254 3.371 1.00 0.00 N ATOM 34 CZ ARG A 3 4.086 5.433 3.379 1.00 0.00 C ATOM 35 NH1 ARG A 3 4.884 4.638 2.708 1.00 0.00 N ATOM 36 NH2 ARG A 3 4.610 6.423 4.067 1.00 0.00 N ATOM 0 H ARG A 3 2.119 0.265 0.426 1.00 0.00 H new ATOM 0 HA ARG A 3 1.180 2.296 -1.032 1.00 0.00 H new ATOM 0 HB2 ARG A 3 1.114 2.028 1.415 1.00 0.00 H new ATOM 0 HB3 ARG A 3 2.863 2.022 1.516 1.00 0.00 H new ATOM 0 HG2 ARG A 3 2.857 4.482 0.906 1.00 0.00 H new ATOM 0 HG3 ARG A 3 1.106 4.452 0.957 1.00 0.00 H new ATOM 0 HD2 ARG A 3 1.026 4.092 3.271 1.00 0.00 H new ATOM 0 HD3 ARG A 3 2.515 3.169 3.287 1.00 0.00 H new ATOM 0 HE ARG A 3 2.210 6.018 3.740 1.00 0.00 H new ATOM 0 HH11 ARG A 3 4.497 3.865 2.167 1.00 0.00 H new ATOM 0 HH12 ARG A 3 5.892 4.793 2.727 1.00 0.00 H new ATOM 0 HH21 ARG A 3 4.006 7.053 4.595 1.00 0.00 H new ATOM 0 HH22 ARG A 3 5.621 6.561 4.073 1.00 0.00 H new ATOM 50 N PRO A 4 2.838 3.625 -2.339 1.00 0.00 N ATOM 51 CA PRO A 4 3.819 4.275 -3.216 1.00 0.00 C ATOM 52 C PRO A 4 4.730 5.257 -2.450 1.00 0.00 C ATOM 53 O PRO A 4 4.268 5.964 -1.552 1.00 0.00 O ATOM 54 CB PRO A 4 3.002 4.905 -4.345 1.00 0.00 C ATOM 55 CG PRO A 4 1.631 5.129 -3.706 1.00 0.00 C ATOM 56 CD PRO A 4 1.487 3.906 -2.802 1.00 0.00 C ATOM 0 HA PRO A 4 4.535 3.567 -3.632 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.444 5.841 -4.687 1.00 0.00 H new ATOM 0 HB3 PRO A 4 2.939 4.247 -5.211 1.00 0.00 H new ATOM 0 HG2 PRO A 4 1.594 6.060 -3.140 1.00 0.00 H new ATOM 0 HG3 PRO A 4 0.838 5.178 -4.452 1.00 0.00 H new ATOM 0 HD2 PRO A 4 0.817 4.108 -1.967 1.00 0.00 H new ATOM 0 HD3 PRO A 4 1.071 3.058 -3.347 1.00 0.00 H new ATOM 64 N ASN A 5 6.016 5.321 -2.835 1.00 0.00 N ATOM 65 CA ASN A 5 7.136 5.934 -2.105 1.00 0.00 C ATOM 66 C ASN A 5 6.842 7.161 -1.222 1.00 0.00 C ATOM 67 O ASN A 5 7.215 8.288 -1.536 1.00 0.00 O ATOM 68 CB ASN A 5 8.302 6.221 -3.084 1.00 0.00 C ATOM 69 CG ASN A 5 9.259 5.044 -3.199 1.00 0.00 C ATOM 70 OD1 ASN A 5 9.515 4.518 -4.274 1.00 0.00 O ATOM 71 ND2 ASN A 5 9.828 4.628 -2.076 1.00 0.00 N ATOM 0 H ASN A 5 6.319 4.919 -3.722 1.00 0.00 H new ATOM 0 HA ASN A 5 7.403 5.180 -1.365 1.00 0.00 H new ATOM 0 HB2 ASN A 5 7.898 6.456 -4.069 1.00 0.00 H new ATOM 0 HB3 ASN A 5 8.850 7.101 -2.746 1.00 0.00 H new ATOM 0 HD21 ASN A 5 10.493 3.855 -2.097 1.00 0.00 H new ATOM 0 HD22 ASN A 5 9.600 5.081 -1.191 1.00 0.00 H new ATOM 78 N ASN A 6 6.257 6.905 -0.044 1.00 0.00 N ATOM 79 CA ASN A 6 6.093 7.875 1.037 1.00 0.00 C ATOM 80 C ASN A 6 5.435 9.164 0.504 1.00 0.00 C ATOM 81 O ASN A 6 6.085 10.185 0.279 1.00 0.00 O ATOM 82 CB ASN A 6 7.459 8.015 1.737 1.00 0.00 C ATOM 83 CG ASN A 6 7.875 6.669 2.344 1.00 0.00 C ATOM 84 OD1 ASN A 6 7.121 6.068 3.111 1.00 0.00 O ATOM 85 ND2 ASN A 6 9.025 6.129 1.977 1.00 0.00 N ATOM 0 H ASN A 6 5.875 5.988 0.186 1.00 0.00 H new ATOM 0 HA ASN A 6 5.394 7.553 1.809 1.00 0.00 H new ATOM 0 HB2 ASN A 6 8.211 8.349 1.022 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.401 8.774 2.518 1.00 0.00 H new ATOM 0 HD21 ASN A 6 9.292 5.210 2.329 1.00 0.00 H new ATOM 0 HD22 ASN A 6 9.645 6.632 1.342 1.00 0.00 H new ATOM 92 N ASN A 7 4.119 9.045 0.261 1.00 0.00 N ATOM 93 CA ASN A 7 3.244 9.967 -0.475 1.00 0.00 C ATOM 94 C ASN A 7 3.721 10.157 -1.936 1.00 0.00 C ATOM 95 O ASN A 7 3.708 11.258 -2.475 1.00 0.00 O ATOM 96 CB ASN A 7 2.913 11.261 0.316 1.00 0.00 C ATOM 97 CG ASN A 7 4.015 11.770 1.242 1.00 0.00 C ATOM 98 OD1 ASN A 7 4.887 12.538 0.859 1.00 0.00 O ATOM 99 ND2 ASN A 7 4.046 11.308 2.481 1.00 0.00 N ATOM 0 H ASN A 7 3.600 8.236 0.602 1.00 0.00 H new ATOM 0 HA ASN A 7 2.264 9.500 -0.570 1.00 0.00 H new ATOM 0 HB2 ASN A 7 2.670 12.049 -0.397 1.00 0.00 H new ATOM 0 HB3 ASN A 7 2.017 11.082 0.911 1.00 0.00 H new ATOM 0 HD21 ASN A 7 4.795 11.592 3.113 1.00 0.00 H new ATOM 0 HD22 ASN A 7 3.321 10.668 2.805 1.00 0.00 H new ATOM 106 N THR A 8 4.090 9.037 -2.583 1.00 0.00 N ATOM 107 CA THR A 8 4.436 8.872 -4.014 1.00 0.00 C ATOM 108 C THR A 8 5.787 9.446 -4.485 1.00 0.00 C ATOM 109 O THR A 8 6.077 9.409 -5.679 1.00 0.00 O ATOM 110 CB THR A 8 3.319 9.361 -4.964 1.00 0.00 C ATOM 111 OG1 THR A 8 3.294 10.767 -5.091 1.00 0.00 O ATOM 112 CG2 THR A 8 1.911 8.884 -4.593 1.00 0.00 C ATOM 0 H THR A 8 4.161 8.151 -2.083 1.00 0.00 H new ATOM 0 HA THR A 8 4.544 7.789 -4.076 1.00 0.00 H new ATOM 0 HB THR A 8 3.585 8.904 -5.917 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.618 11.176 -4.261 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.193 9.275 -5.314 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.881 7.794 -4.605 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.656 9.243 -3.596 1.00 0.00 H new ATOM 120 N ARG A 9 6.621 9.966 -3.581 1.00 0.00 N ATOM 121 CA ARG A 9 7.825 10.728 -3.917 1.00 0.00 C ATOM 122 C ARG A 9 9.075 9.847 -4.210 1.00 0.00 C ATOM 123 O ARG A 9 9.163 9.205 -5.252 1.00 0.00 O ATOM 124 CB ARG A 9 8.066 11.695 -2.738 1.00 0.00 C ATOM 125 CG ARG A 9 6.903 12.630 -2.397 1.00 0.00 C ATOM 126 CD ARG A 9 7.222 13.406 -1.117 1.00 0.00 C ATOM 127 NE ARG A 9 7.442 12.503 0.039 1.00 0.00 N ATOM 128 CZ ARG A 9 8.574 12.159 0.640 1.00 0.00 C ATOM 129 NH1 ARG A 9 9.731 12.582 0.183 1.00 0.00 N ATOM 130 NH2 ARG A 9 8.551 11.372 1.694 1.00 0.00 N ATOM 0 H ARG A 9 6.475 9.867 -2.576 1.00 0.00 H new ATOM 0 HA ARG A 9 7.666 11.263 -4.853 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.306 11.106 -1.853 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.942 12.303 -2.964 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.728 13.323 -3.220 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.987 12.054 -2.266 1.00 0.00 H new ATOM 0 HD2 ARG A 9 8.111 14.016 -1.275 1.00 0.00 H new ATOM 0 HD3 ARG A 9 6.402 14.089 -0.893 1.00 0.00 H new ATOM 0 HE ARG A 9 6.598 12.084 0.430 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.765 13.181 -0.642 1.00 0.00 H new ATOM 0 HH12 ARG A 9 10.595 12.311 0.653 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.661 11.024 2.052 1.00 0.00 H new ATOM 0 HH22 ARG A 9 9.423 11.109 2.154 1.00 0.00 H new ATOM 144 N LYS A 10 10.037 9.848 -3.273 1.00 0.00 N ATOM 145 CA LYS A 10 11.417 9.350 -3.243 1.00 0.00 C ATOM 146 C LYS A 10 12.255 10.347 -2.407 1.00 0.00 C ATOM 147 O LYS A 10 11.948 11.543 -2.359 1.00 0.00 O ATOM 148 CB LYS A 10 12.020 9.061 -4.639 1.00 0.00 C ATOM 149 CG LYS A 10 12.026 10.187 -5.698 1.00 0.00 C ATOM 150 CD LYS A 10 13.089 11.275 -5.467 1.00 0.00 C ATOM 151 CE LYS A 10 13.166 12.291 -6.621 1.00 0.00 C ATOM 152 NZ LYS A 10 13.612 11.677 -7.893 1.00 0.00 N ATOM 0 H LYS A 10 9.821 10.271 -2.370 1.00 0.00 H new ATOM 0 HA LYS A 10 11.429 8.367 -2.772 1.00 0.00 H new ATOM 0 HB2 LYS A 10 13.052 8.741 -4.492 1.00 0.00 H new ATOM 0 HB3 LYS A 10 11.480 8.214 -5.062 1.00 0.00 H new ATOM 0 HG2 LYS A 10 12.186 9.743 -6.681 1.00 0.00 H new ATOM 0 HG3 LYS A 10 11.042 10.656 -5.717 1.00 0.00 H new ATOM 0 HD2 LYS A 10 12.866 11.802 -4.539 1.00 0.00 H new ATOM 0 HD3 LYS A 10 14.063 10.803 -5.339 1.00 0.00 H new ATOM 0 HE2 LYS A 10 12.186 12.746 -6.766 1.00 0.00 H new ATOM 0 HE3 LYS A 10 13.852 13.093 -6.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 13.809 12.424 -8.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 14.476 11.122 -7.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 12.864 11.053 -8.258 1.00 0.00 H new ATOM 166 N SER A 11 13.279 9.879 -1.685 1.00 0.00 N ATOM 167 CA SER A 11 14.147 10.743 -0.859 1.00 0.00 C ATOM 168 C SER A 11 15.580 10.190 -0.762 1.00 0.00 C ATOM 169 O SER A 11 16.156 10.044 0.310 1.00 0.00 O ATOM 170 CB SER A 11 13.477 11.063 0.500 1.00 0.00 C ATOM 171 OG SER A 11 12.244 11.753 0.293 1.00 0.00 O ATOM 0 H SER A 11 13.534 8.892 -1.653 1.00 0.00 H new ATOM 0 HA SER A 11 14.263 11.706 -1.357 1.00 0.00 H new ATOM 0 HB2 SER A 11 13.297 10.140 1.051 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.145 11.672 1.108 1.00 0.00 H new ATOM 0 HG SER A 11 12.183 12.041 -0.642 1.00 0.00 H new ATOM 177 N ILE A 12 16.154 9.941 -1.942 1.00 0.00 N ATOM 178 CA ILE A 12 17.530 9.489 -2.214 1.00 0.00 C ATOM 179 C ILE A 12 18.605 10.596 -2.122 1.00 0.00 C ATOM 180 O ILE A 12 19.804 10.341 -2.221 1.00 0.00 O ATOM 181 CB ILE A 12 17.522 8.838 -3.606 1.00 0.00 C ATOM 182 CG1 ILE A 12 16.566 7.629 -3.720 1.00 0.00 C ATOM 183 CG2 ILE A 12 18.903 8.461 -4.169 1.00 0.00 C ATOM 184 CD1 ILE A 12 17.065 6.377 -2.985 1.00 0.00 C ATOM 0 H ILE A 12 15.627 10.059 -2.808 1.00 0.00 H new ATOM 0 HA ILE A 12 17.817 8.783 -1.435 1.00 0.00 H new ATOM 0 HB ILE A 12 17.141 9.646 -4.230 1.00 0.00 H new ATOM 0 HG12 ILE A 12 15.591 7.909 -3.321 1.00 0.00 H new ATOM 0 HG13 ILE A 12 16.423 7.388 -4.773 1.00 0.00 H new ATOM 0 HG21 ILE A 12 18.784 8.010 -5.154 1.00 0.00 H new ATOM 0 HG22 ILE A 12 19.519 9.357 -4.252 1.00 0.00 H new ATOM 0 HG23 ILE A 12 19.387 7.749 -3.500 1.00 0.00 H new ATOM 0 HD11 ILE A 12 16.343 5.570 -3.109 1.00 0.00 H new ATOM 0 HD12 ILE A 12 18.026 6.071 -3.399 1.00 0.00 H new ATOM 0 HD13 ILE A 12 17.181 6.600 -1.924 1.00 0.00 H new ATOM 196 N HIS A 13 18.190 11.846 -1.943 1.00 0.00 N ATOM 197 CA HIS A 13 18.971 13.056 -2.049 1.00 0.00 C ATOM 198 C HIS A 13 20.247 13.115 -1.195 1.00 0.00 C ATOM 199 O HIS A 13 21.276 12.515 -1.529 1.00 0.00 O ATOM 200 CB HIS A 13 17.975 14.221 -1.871 1.00 0.00 C ATOM 201 CG HIS A 13 17.111 14.293 -0.619 1.00 0.00 C ATOM 202 ND1 HIS A 13 16.442 15.461 -0.279 1.00 0.00 N ATOM 203 CD2 HIS A 13 16.752 13.388 0.360 1.00 0.00 C ATOM 204 CE1 HIS A 13 15.730 15.219 0.833 1.00 0.00 C ATOM 205 NE2 HIS A 13 15.871 13.967 1.265 1.00 0.00 N ATOM 0 H HIS A 13 17.220 12.046 -1.701 1.00 0.00 H new ATOM 0 HA HIS A 13 19.440 13.115 -3.031 1.00 0.00 H new ATOM 0 HB2 HIS A 13 18.546 15.148 -1.926 1.00 0.00 H new ATOM 0 HB3 HIS A 13 17.303 14.209 -2.729 1.00 0.00 H new ATOM 0 HD2 HIS A 13 17.107 12.370 0.415 1.00 0.00 H new ATOM 0 HE1 HIS A 13 15.112 15.957 1.323 1.00 0.00 H new ATOM 0 HE2 HIS A 13 15.432 13.532 2.076 1.00 0.00 H new ATOM 214 N ILE A 14 20.158 13.850 -0.093 1.00 0.00 N ATOM 215 CA ILE A 14 21.173 13.937 0.968 1.00 0.00 C ATOM 216 C ILE A 14 22.590 14.193 0.397 1.00 0.00 C ATOM 217 O ILE A 14 22.766 15.082 -0.433 1.00 0.00 O ATOM 218 CB ILE A 14 21.031 12.722 1.926 1.00 0.00 C ATOM 219 CG1 ILE A 14 19.526 12.413 2.074 1.00 0.00 C ATOM 220 CG2 ILE A 14 21.671 12.954 3.312 1.00 0.00 C ATOM 221 CD1 ILE A 14 19.203 11.440 3.182 1.00 0.00 C ATOM 0 H ILE A 14 19.342 14.431 0.101 1.00 0.00 H new ATOM 0 HA ILE A 14 20.999 14.818 1.585 1.00 0.00 H new ATOM 0 HB ILE A 14 21.571 11.880 1.492 1.00 0.00 H new ATOM 0 HG12 ILE A 14 18.991 13.345 2.256 1.00 0.00 H new ATOM 0 HG13 ILE A 14 19.154 12.011 1.132 1.00 0.00 H new ATOM 0 HG21 ILE A 14 21.535 12.066 3.929 1.00 0.00 H new ATOM 0 HG22 ILE A 14 22.736 13.153 3.192 1.00 0.00 H new ATOM 0 HG23 ILE A 14 21.195 13.808 3.794 1.00 0.00 H new ATOM 0 HD11 ILE A 14 18.126 11.276 3.220 1.00 0.00 H new ATOM 0 HD12 ILE A 14 19.708 10.493 2.993 1.00 0.00 H new ATOM 0 HD13 ILE A 14 19.542 11.848 4.134 1.00 0.00 H new ATOM 233 N GLY A 15 23.610 13.451 0.843 1.00 0.00 N ATOM 234 CA GLY A 15 25.005 13.650 0.443 1.00 0.00 C ATOM 235 C GLY A 15 25.987 13.267 1.557 1.00 0.00 C ATOM 236 O GLY A 15 26.713 12.292 1.392 1.00 0.00 O ATOM 0 H GLY A 15 23.486 12.683 1.503 1.00 0.00 H new ATOM 0 HA2 GLY A 15 25.215 13.054 -0.445 1.00 0.00 H new ATOM 0 HA3 GLY A 15 25.157 14.694 0.170 1.00 0.00 H new ATOM 240 N PRO A 16 25.995 13.964 2.712 1.00 0.00 N ATOM 241 CA PRO A 16 26.739 13.515 3.892 1.00 0.00 C ATOM 242 C PRO A 16 26.306 12.103 4.315 1.00 0.00 C ATOM 243 O PRO A 16 27.096 11.163 4.346 1.00 0.00 O ATOM 244 CB PRO A 16 26.521 14.595 4.963 1.00 0.00 C ATOM 245 CG PRO A 16 25.232 15.298 4.529 1.00 0.00 C ATOM 246 CD PRO A 16 25.268 15.193 3.002 1.00 0.00 C ATOM 0 HA PRO A 16 27.807 13.412 3.700 1.00 0.00 H new ATOM 0 HB2 PRO A 16 26.421 14.157 5.956 1.00 0.00 H new ATOM 0 HB3 PRO A 16 27.360 15.290 5.004 1.00 0.00 H new ATOM 0 HG2 PRO A 16 24.349 14.812 4.945 1.00 0.00 H new ATOM 0 HG3 PRO A 16 25.209 16.336 4.860 1.00 0.00 H new ATOM 0 HD2 PRO A 16 24.261 15.160 2.587 1.00 0.00 H new ATOM 0 HD3 PRO A 16 25.766 16.057 2.561 1.00 0.00 H new ATOM 254 N GLY A 17 25.001 11.935 4.513 1.00 0.00 N ATOM 255 CA GLY A 17 24.343 10.649 4.772 1.00 0.00 C ATOM 256 C GLY A 17 24.177 9.755 3.535 1.00 0.00 C ATOM 257 O GLY A 17 23.130 9.138 3.334 1.00 0.00 O ATOM 0 H GLY A 17 24.346 12.716 4.498 1.00 0.00 H new ATOM 0 HA2 GLY A 17 24.918 10.106 5.522 1.00 0.00 H new ATOM 0 HA3 GLY A 17 23.359 10.839 5.201 1.00 0.00 H new ATOM 261 N ARG A 18 25.227 9.669 2.706 1.00 0.00 N ATOM 262 CA ARG A 18 25.238 9.064 1.380 1.00 0.00 C ATOM 263 C ARG A 18 24.648 7.653 1.247 1.00 0.00 C ATOM 264 O ARG A 18 24.155 7.309 0.166 1.00 0.00 O ATOM 265 CB ARG A 18 26.690 9.053 0.859 1.00 0.00 C ATOM 266 CG ARG A 18 26.790 8.852 -0.661 1.00 0.00 C ATOM 267 CD ARG A 18 25.967 9.912 -1.400 1.00 0.00 C ATOM 268 NE ARG A 18 24.551 9.507 -1.532 1.00 0.00 N ATOM 269 CZ ARG A 18 23.520 10.304 -1.754 1.00 0.00 C ATOM 270 NH1 ARG A 18 23.682 11.536 -2.164 1.00 0.00 N ATOM 271 NH2 ARG A 18 22.307 9.868 -1.525 1.00 0.00 N ATOM 0 H ARG A 18 26.140 10.043 2.964 1.00 0.00 H new ATOM 0 HA ARG A 18 24.568 9.687 0.788 1.00 0.00 H new ATOM 0 HB2 ARG A 18 27.171 9.994 1.126 1.00 0.00 H new ATOM 0 HB3 ARG A 18 27.242 8.258 1.360 1.00 0.00 H new ATOM 0 HG2 ARG A 18 27.833 8.910 -0.973 1.00 0.00 H new ATOM 0 HG3 ARG A 18 26.433 7.857 -0.926 1.00 0.00 H new ATOM 0 HD2 ARG A 18 26.027 10.859 -0.864 1.00 0.00 H new ATOM 0 HD3 ARG A 18 26.392 10.079 -2.390 1.00 0.00 H new ATOM 0 HE ARG A 18 24.349 8.511 -1.443 1.00 0.00 H new ATOM 0 HH11 ARG A 18 24.621 11.902 -2.320 1.00 0.00 H new ATOM 0 HH12 ARG A 18 22.869 12.130 -2.328 1.00 0.00 H new ATOM 0 HH21 ARG A 18 22.163 8.920 -1.178 1.00 0.00 H new ATOM 0 HH22 ARG A 18 21.506 10.477 -1.694 1.00 0.00 H new ATOM 285 N ALA A 19 24.754 6.871 2.328 1.00 0.00 N ATOM 286 CA ALA A 19 24.226 5.521 2.508 1.00 0.00 C ATOM 287 C ALA A 19 23.439 5.363 3.826 1.00 0.00 C ATOM 288 O ALA A 19 23.420 4.289 4.423 1.00 0.00 O ATOM 289 CB ALA A 19 25.366 4.504 2.352 1.00 0.00 C ATOM 0 H ALA A 19 25.249 7.193 3.160 1.00 0.00 H new ATOM 0 HA ALA A 19 23.490 5.323 1.728 1.00 0.00 H new ATOM 0 HB1 ALA A 19 24.975 3.495 2.486 1.00 0.00 H new ATOM 0 HB2 ALA A 19 25.801 4.595 1.357 1.00 0.00 H new ATOM 0 HB3 ALA A 19 26.132 4.698 3.102 1.00 0.00 H new ATOM 295 N PHE A 20 22.753 6.428 4.266 1.00 0.00 N ATOM 296 CA PHE A 20 21.784 6.390 5.354 1.00 0.00 C ATOM 297 C PHE A 20 20.614 7.346 5.089 1.00 0.00 C ATOM 298 O PHE A 20 20.037 7.921 6.009 1.00 0.00 O ATOM 299 CB PHE A 20 22.449 6.531 6.726 1.00 0.00 C ATOM 300 CG PHE A 20 23.380 7.703 6.928 1.00 0.00 C ATOM 301 CD1 PHE A 20 22.875 8.904 7.473 1.00 0.00 C ATOM 302 CD2 PHE A 20 24.775 7.492 6.850 1.00 0.00 C ATOM 303 CE1 PHE A 20 23.763 9.872 7.983 1.00 0.00 C ATOM 304 CE2 PHE A 20 25.663 8.453 7.369 1.00 0.00 C ATOM 305 CZ PHE A 20 25.152 9.637 7.938 1.00 0.00 C ATOM 0 H PHE A 20 22.864 7.358 3.861 1.00 0.00 H new ATOM 0 HA PHE A 20 21.334 5.398 5.385 1.00 0.00 H new ATOM 0 HB2 PHE A 20 21.662 6.592 7.478 1.00 0.00 H new ATOM 0 HB3 PHE A 20 23.009 5.617 6.925 1.00 0.00 H new ATOM 0 HD1 PHE A 20 21.810 9.080 7.499 1.00 0.00 H new ATOM 0 HD2 PHE A 20 25.160 6.593 6.392 1.00 0.00 H new ATOM 0 HE1 PHE A 20 23.381 10.789 8.406 1.00 0.00 H new ATOM 0 HE2 PHE A 20 26.729 8.284 7.331 1.00 0.00 H new ATOM 0 HZ PHE A 20 25.832 10.372 8.344 1.00 0.00 H new ATOM 315 N TYR A 21 20.153 7.374 3.831 1.00 0.00 N ATOM 316 CA TYR A 21 18.903 8.019 3.384 1.00 0.00 C ATOM 317 C TYR A 21 17.630 7.306 3.889 1.00 0.00 C ATOM 318 O TYR A 21 16.569 7.391 3.277 1.00 0.00 O ATOM 319 CB TYR A 21 18.859 8.205 1.848 1.00 0.00 C ATOM 320 CG TYR A 21 19.620 7.224 0.982 1.00 0.00 C ATOM 321 CD1 TYR A 21 19.770 5.870 1.355 1.00 0.00 C ATOM 322 CD2 TYR A 21 20.328 7.723 -0.129 1.00 0.00 C ATOM 323 CE1 TYR A 21 20.817 5.112 0.795 1.00 0.00 C ATOM 324 CE2 TYR A 21 21.318 6.940 -0.740 1.00 0.00 C ATOM 325 CZ TYR A 21 21.635 5.691 -0.190 1.00 0.00 C ATOM 326 OH TYR A 21 22.761 5.057 -0.603 1.00 0.00 O ATOM 0 H TYR A 21 20.658 6.931 3.064 1.00 0.00 H new ATOM 0 HA TYR A 21 18.911 9.007 3.844 1.00 0.00 H new ATOM 0 HB2 TYR A 21 17.814 8.178 1.540 1.00 0.00 H new ATOM 0 HB3 TYR A 21 19.232 9.204 1.624 1.00 0.00 H new ATOM 0 HD1 TYR A 21 19.089 5.420 2.062 1.00 0.00 H new ATOM 0 HD2 TYR A 21 20.108 8.709 -0.510 1.00 0.00 H new ATOM 0 HE1 TYR A 21 20.989 4.096 1.119 1.00 0.00 H new ATOM 0 HE2 TYR A 21 21.829 7.295 -1.623 1.00 0.00 H new ATOM 0 HH TYR A 21 23.534 5.645 -0.473 1.00 0.00 H new ATOM 336 N THR A 22 17.714 6.674 5.062 1.00 0.00 N ATOM 337 CA THR A 22 16.577 6.170 5.839 1.00 0.00 C ATOM 338 C THR A 22 15.917 4.896 5.278 1.00 0.00 C ATOM 339 O THR A 22 15.432 4.873 4.149 1.00 0.00 O ATOM 340 CB THR A 22 15.552 7.299 6.114 1.00 0.00 C ATOM 341 OG1 THR A 22 14.556 7.346 5.123 1.00 0.00 O ATOM 342 CG2 THR A 22 16.180 8.707 6.175 1.00 0.00 C ATOM 0 H THR A 22 18.610 6.492 5.515 1.00 0.00 H new ATOM 0 HA THR A 22 16.995 5.844 6.791 1.00 0.00 H new ATOM 0 HB THR A 22 15.135 7.047 7.089 1.00 0.00 H new ATOM 0 HG1 THR A 22 14.970 7.519 4.252 1.00 0.00 H new ATOM 0 HG21 THR A 22 15.402 9.444 6.371 1.00 0.00 H new ATOM 0 HG22 THR A 22 16.921 8.741 6.974 1.00 0.00 H new ATOM 0 HG23 THR A 22 16.662 8.932 5.224 1.00 0.00 H new ATOM 350 N THR A 23 15.807 3.844 6.102 1.00 0.00 N ATOM 351 CA THR A 23 15.234 2.526 5.754 1.00 0.00 C ATOM 352 C THR A 23 13.850 2.683 5.122 1.00 0.00 C ATOM 353 O THR A 23 13.613 2.263 3.987 1.00 0.00 O ATOM 354 CB THR A 23 15.113 1.668 7.022 1.00 0.00 C ATOM 355 OG1 THR A 23 14.595 2.437 8.092 1.00 0.00 O ATOM 356 CG2 THR A 23 16.491 1.107 7.391 1.00 0.00 C ATOM 0 H THR A 23 16.127 3.885 7.070 1.00 0.00 H new ATOM 0 HA THR A 23 15.896 2.043 5.035 1.00 0.00 H new ATOM 0 HB THR A 23 14.427 0.843 6.830 1.00 0.00 H new ATOM 0 HG1 THR A 23 14.522 1.876 8.892 1.00 0.00 H new ATOM 0 HG21 THR A 23 16.407 0.498 8.291 1.00 0.00 H new ATOM 0 HG22 THR A 23 16.866 0.494 6.571 1.00 0.00 H new ATOM 0 HG23 THR A 23 17.182 1.930 7.573 1.00 0.00 H new ATOM 364 N GLY A 24 12.966 3.358 5.854 1.00 0.00 N ATOM 365 CA GLY A 24 11.672 3.864 5.383 1.00 0.00 C ATOM 366 C GLY A 24 11.664 4.350 3.914 1.00 0.00 C ATOM 367 O GLY A 24 10.624 4.255 3.263 1.00 0.00 O ATOM 0 H GLY A 24 13.137 3.578 6.835 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.927 3.077 5.495 1.00 0.00 H new ATOM 0 HA3 GLY A 24 11.364 4.688 6.026 1.00 0.00 H new ATOM 371 N GLU A 25 12.765 4.949 3.419 1.00 0.00 N ATOM 372 CA GLU A 25 13.036 5.238 2.001 1.00 0.00 C ATOM 373 C GLU A 25 13.554 4.028 1.209 1.00 0.00 C ATOM 374 O GLU A 25 12.889 3.525 0.309 1.00 0.00 O ATOM 375 CB GLU A 25 14.018 6.407 1.882 1.00 0.00 C ATOM 376 CG GLU A 25 13.819 7.258 0.615 1.00 0.00 C ATOM 377 CD GLU A 25 14.185 6.559 -0.694 1.00 0.00 C ATOM 378 OE1 GLU A 25 15.033 5.680 -0.726 1.00 0.00 O ATOM 379 OE2 GLU A 25 13.536 6.979 -1.805 1.00 0.00 O ATOM 0 H GLU A 25 13.523 5.258 4.027 1.00 0.00 H new ATOM 0 HA GLU A 25 12.078 5.504 1.555 1.00 0.00 H new ATOM 0 HB2 GLU A 25 13.915 7.047 2.758 1.00 0.00 H new ATOM 0 HB3 GLU A 25 15.036 6.017 1.890 1.00 0.00 H new ATOM 0 HG2 GLU A 25 12.776 7.569 0.564 1.00 0.00 H new ATOM 0 HG3 GLU A 25 14.418 8.164 0.706 1.00 0.00 H new ATOM 387 N ILE A 26 14.794 3.621 1.518 1.00 0.00 N ATOM 388 CA ILE A 26 15.603 2.648 0.774 1.00 0.00 C ATOM 389 C ILE A 26 14.886 1.295 0.687 1.00 0.00 C ATOM 390 O ILE A 26 14.568 0.797 -0.389 1.00 0.00 O ATOM 391 CB ILE A 26 17.034 2.485 1.381 1.00 0.00 C ATOM 392 CG1 ILE A 26 17.294 3.257 2.681 1.00 0.00 C ATOM 393 CG2 ILE A 26 18.109 2.836 0.351 1.00 0.00 C ATOM 394 CD1 ILE A 26 18.583 2.922 3.440 1.00 0.00 C ATOM 0 H ILE A 26 15.284 3.981 2.337 1.00 0.00 H new ATOM 0 HA ILE A 26 15.727 3.038 -0.236 1.00 0.00 H new ATOM 0 HB ILE A 26 17.089 1.430 1.651 1.00 0.00 H new ATOM 0 HG12 ILE A 26 17.305 4.322 2.447 1.00 0.00 H new ATOM 0 HG13 ILE A 26 16.451 3.086 3.351 1.00 0.00 H new ATOM 0 HG21 ILE A 26 19.095 2.714 0.799 1.00 0.00 H new ATOM 0 HG22 ILE A 26 18.017 2.174 -0.510 1.00 0.00 H new ATOM 0 HG23 ILE A 26 17.981 3.870 0.030 1.00 0.00 H new ATOM 0 HD11 ILE A 26 18.646 3.536 4.338 1.00 0.00 H new ATOM 0 HD12 ILE A 26 18.577 1.869 3.720 1.00 0.00 H new ATOM 0 HD13 ILE A 26 19.444 3.123 2.802 1.00 0.00 H new ATOM 406 N ILE A 27 14.570 0.746 1.862 1.00 0.00 N ATOM 407 CA ILE A 27 13.736 -0.453 2.032 1.00 0.00 C ATOM 408 C ILE A 27 12.311 -0.107 1.587 1.00 0.00 C ATOM 409 O ILE A 27 11.692 -0.877 0.849 1.00 0.00 O ATOM 410 CB ILE A 27 13.805 -0.993 3.476 1.00 0.00 C ATOM 411 CG1 ILE A 27 15.118 -1.750 3.767 1.00 0.00 C ATOM 412 CG2 ILE A 27 12.637 -1.938 3.815 1.00 0.00 C ATOM 413 CD1 ILE A 27 16.382 -0.951 3.441 1.00 0.00 C ATOM 0 H ILE A 27 14.895 1.132 2.749 1.00 0.00 H new ATOM 0 HA ILE A 27 14.110 -1.266 1.409 1.00 0.00 H new ATOM 0 HB ILE A 27 13.749 -0.101 4.100 1.00 0.00 H new ATOM 0 HG12 ILE A 27 15.139 -2.029 4.820 1.00 0.00 H new ATOM 0 HG13 ILE A 27 15.127 -2.676 3.192 1.00 0.00 H new ATOM 0 HG21 ILE A 27 12.738 -2.287 4.843 1.00 0.00 H new ATOM 0 HG22 ILE A 27 11.693 -1.404 3.704 1.00 0.00 H new ATOM 0 HG23 ILE A 27 12.652 -2.793 3.139 1.00 0.00 H new ATOM 0 HD11 ILE A 27 17.262 -1.551 3.673 1.00 0.00 H new ATOM 0 HD12 ILE A 27 16.387 -0.694 2.382 1.00 0.00 H new ATOM 0 HD13 ILE A 27 16.399 -0.038 4.036 1.00 0.00 H new ATOM 425 N GLY A 28 11.842 1.091 1.990 1.00 0.00 N ATOM 426 CA GLY A 28 10.625 1.741 1.508 1.00 0.00 C ATOM 427 C GLY A 28 10.268 1.366 0.071 1.00 0.00 C ATOM 428 O GLY A 28 9.205 0.781 -0.147 1.00 0.00 O ATOM 0 H GLY A 28 12.329 1.649 2.691 1.00 0.00 H new ATOM 0 HA2 GLY A 28 9.795 1.474 2.163 1.00 0.00 H new ATOM 0 HA3 GLY A 28 10.748 2.822 1.574 1.00 0.00 H new ATOM 432 N ASP A 29 11.223 1.662 -0.825 1.00 0.00 N ATOM 433 CA ASP A 29 11.326 1.405 -2.253 1.00 0.00 C ATOM 434 C ASP A 29 11.637 -0.051 -2.610 1.00 0.00 C ATOM 435 O ASP A 29 10.896 -0.696 -3.351 1.00 0.00 O ATOM 436 CB ASP A 29 12.404 2.351 -2.838 1.00 0.00 C ATOM 437 CG ASP A 29 12.061 2.831 -4.243 1.00 0.00 C ATOM 438 OD1 ASP A 29 11.690 2.029 -5.088 1.00 0.00 O ATOM 439 OD2 ASP A 29 12.127 4.167 -4.454 1.00 0.00 O ATOM 0 H ASP A 29 12.055 2.158 -0.507 1.00 0.00 H new ATOM 0 HA ASP A 29 10.347 1.598 -2.691 1.00 0.00 H new ATOM 0 HB2 ASP A 29 12.520 3.213 -2.182 1.00 0.00 H new ATOM 0 HB3 ASP A 29 13.363 1.834 -2.859 1.00 0.00 H new ATOM 445 N ILE A 30 12.753 -0.565 -2.089 1.00 0.00 N ATOM 446 CA ILE A 30 13.269 -1.890 -2.457 1.00 0.00 C ATOM 447 C ILE A 30 12.194 -2.992 -2.343 1.00 0.00 C ATOM 448 O ILE A 30 12.073 -3.837 -3.228 1.00 0.00 O ATOM 449 CB ILE A 30 14.550 -2.165 -1.646 1.00 0.00 C ATOM 450 CG1 ILE A 30 15.742 -1.407 -2.273 1.00 0.00 C ATOM 451 CG2 ILE A 30 14.877 -3.663 -1.505 1.00 0.00 C ATOM 452 CD1 ILE A 30 16.972 -1.334 -1.357 1.00 0.00 C ATOM 0 H ILE A 30 13.326 -0.077 -1.401 1.00 0.00 H new ATOM 0 HA ILE A 30 13.538 -1.902 -3.513 1.00 0.00 H new ATOM 0 HB ILE A 30 14.367 -1.800 -0.636 1.00 0.00 H new ATOM 0 HG12 ILE A 30 16.022 -1.895 -3.206 1.00 0.00 H new ATOM 0 HG13 ILE A 30 15.426 -0.395 -2.525 1.00 0.00 H new ATOM 0 HG21 ILE A 30 15.791 -3.783 -0.923 1.00 0.00 H new ATOM 0 HG22 ILE A 30 14.055 -4.169 -0.998 1.00 0.00 H new ATOM 0 HG23 ILE A 30 15.017 -4.100 -2.494 1.00 0.00 H new ATOM 0 HD11 ILE A 30 17.769 -0.788 -1.861 1.00 0.00 H new ATOM 0 HD12 ILE A 30 16.708 -0.819 -0.433 1.00 0.00 H new ATOM 0 HD13 ILE A 30 17.313 -2.343 -1.125 1.00 0.00 H new ATOM 464 N ARG A 31 11.350 -2.949 -1.303 1.00 0.00 N ATOM 465 CA ARG A 31 10.208 -3.857 -1.176 1.00 0.00 C ATOM 466 C ARG A 31 9.157 -3.705 -2.304 1.00 0.00 C ATOM 467 O ARG A 31 8.634 -4.695 -2.812 1.00 0.00 O ATOM 468 CB ARG A 31 9.624 -3.787 0.236 1.00 0.00 C ATOM 469 CG ARG A 31 8.923 -2.454 0.464 1.00 0.00 C ATOM 470 CD ARG A 31 8.953 -2.091 1.943 1.00 0.00 C ATOM 471 NE ARG A 31 8.439 -0.726 2.059 1.00 0.00 N ATOM 472 CZ ARG A 31 7.948 -0.131 3.135 1.00 0.00 C ATOM 473 NH1 ARG A 31 7.943 -0.774 4.279 1.00 0.00 N ATOM 474 NH2 ARG A 31 7.473 1.095 3.067 1.00 0.00 N ATOM 0 H ARG A 31 11.441 -2.287 -0.532 1.00 0.00 H new ATOM 0 HA ARG A 31 10.580 -4.871 -1.320 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.918 -4.604 0.384 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.419 -3.916 0.970 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.411 -1.673 -0.120 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.891 -2.513 0.117 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.342 -2.783 2.522 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.968 -2.156 2.335 1.00 0.00 H new ATOM 0 HE ARG A 31 8.462 -0.165 1.208 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.315 -1.722 4.333 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.567 -0.325 5.114 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.481 1.596 2.179 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.097 1.543 3.903 1.00 0.00 H new ATOM 488 N GLN A 32 8.883 -2.470 -2.751 1.00 0.00 N ATOM 489 CA GLN A 32 8.027 -2.164 -3.904 1.00 0.00 C ATOM 490 C GLN A 32 8.527 -2.798 -5.213 1.00 0.00 C ATOM 491 O GLN A 32 7.733 -3.235 -6.044 1.00 0.00 O ATOM 492 CB GLN A 32 7.699 -0.656 -4.039 1.00 0.00 C ATOM 493 CG GLN A 32 7.734 0.042 -2.674 1.00 0.00 C ATOM 494 CD GLN A 32 7.110 1.429 -2.586 1.00 0.00 C ATOM 495 OE1 GLN A 32 7.786 2.435 -2.422 1.00 0.00 O ATOM 496 NE2 GLN A 32 5.795 1.520 -2.578 1.00 0.00 N ATOM 0 H GLN A 32 9.262 -1.634 -2.307 1.00 0.00 H new ATOM 0 HA GLN A 32 7.073 -2.647 -3.694 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.416 -0.184 -4.711 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.713 -0.534 -4.488 1.00 0.00 H new ATOM 0 HG2 GLN A 32 7.231 -0.601 -1.952 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.775 0.119 -2.360 1.00 0.00 H new ATOM 0 HE21 GLN A 32 5.225 0.685 -2.714 1.00 0.00 H new ATOM 0 HE22 GLN A 32 5.347 2.425 -2.436 1.00 0.00 H new ATOM 505 N ALA A 33 9.848 -2.936 -5.361 1.00 0.00 N ATOM 506 CA ALA A 33 10.455 -3.680 -6.464 1.00 0.00 C ATOM 507 C ALA A 33 10.359 -5.215 -6.359 1.00 0.00 C ATOM 508 O ALA A 33 10.707 -5.904 -7.317 1.00 0.00 O ATOM 509 CB ALA A 33 11.906 -3.235 -6.618 1.00 0.00 C ATOM 0 H ALA A 33 10.527 -2.533 -4.716 1.00 0.00 H new ATOM 0 HA ALA A 33 9.871 -3.439 -7.353 1.00 0.00 H new ATOM 0 HB1 ALA A 33 12.370 -3.783 -7.438 1.00 0.00 H new ATOM 0 HB2 ALA A 33 11.938 -2.167 -6.832 1.00 0.00 H new ATOM 0 HB3 ALA A 33 12.448 -3.437 -5.694 1.00 0.00 H new ATOM 515 N HIS A 34 9.843 -5.772 -5.253 1.00 0.00 N ATOM 516 CA HIS A 34 9.677 -7.214 -5.057 1.00 0.00 C ATOM 517 C HIS A 34 8.268 -7.719 -5.442 1.00 0.00 C ATOM 518 O HIS A 34 7.855 -8.812 -5.064 1.00 0.00 O ATOM 519 CB HIS A 34 10.111 -7.598 -3.631 1.00 0.00 C ATOM 520 CG HIS A 34 11.546 -7.232 -3.315 1.00 0.00 C ATOM 521 ND1 HIS A 34 12.009 -7.087 -2.017 1.00 0.00 N ATOM 522 CD2 HIS A 34 12.639 -6.979 -4.114 1.00 0.00 C ATOM 523 CE1 HIS A 34 13.308 -6.753 -2.090 1.00 0.00 C ATOM 524 NE2 HIS A 34 13.758 -6.689 -3.341 1.00 0.00 N ATOM 0 H HIS A 34 9.524 -5.220 -4.457 1.00 0.00 H new ATOM 0 HA HIS A 34 10.336 -7.735 -5.751 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.453 -7.106 -2.915 1.00 0.00 H new ATOM 0 HB3 HIS A 34 9.981 -8.672 -3.497 1.00 0.00 H new ATOM 0 HD2 HIS A 34 12.628 -7.003 -5.194 1.00 0.00 H new ATOM 0 HE1 HIS A 34 13.923 -6.557 -1.224 1.00 0.00 H new ATOM 0 HE2 HIS A 34 14.704 -6.477 -3.659 1.00 0.00 H new ATOM 533 N CYS A 35 7.536 -6.912 -6.221 1.00 0.00 N ATOM 534 CA CYS A 35 6.126 -7.058 -6.551 1.00 0.00 C ATOM 535 C CYS A 35 5.851 -7.989 -7.751 1.00 0.00 C ATOM 536 O CYS A 35 4.795 -8.613 -7.802 1.00 0.00 O ATOM 537 CB CYS A 35 5.572 -5.640 -6.751 1.00 0.00 C ATOM 538 SG CYS A 35 3.764 -5.548 -6.652 1.00 0.00 S ATOM 539 OXT CYS A 35 6.814 -8.051 -8.714 1.00 0.00 O ATOM 0 H CYS A 35 7.946 -6.089 -6.662 1.00 0.00 H new ATOM 0 HA CYS A 35 5.610 -7.563 -5.734 1.00 0.00 H new ATOM 0 HB2 CYS A 35 6.003 -4.981 -5.998 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.894 -5.267 -7.723 1.00 0.00 H new