USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 271 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 9 GLN : amide:sc= -0.0118 X(o=-0.012,f=-0.12) USER MOD Single : A 19 HIS : no HD1:sc= -0.315 X(o=-0.31,f=-0.63) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.094) USER MOD Single : A 28 SER OG : rot 180:sc= -0.0531 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -145:sc= 0.503 USER MOD Single : A 38 MET CE :methyl -178:sc= -9.33! (180deg=-9.7!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N VAL A 2 -4.963 -6.204 -5.108 1.00 0.00 N ATOM 14 CA VAL A 2 -5.584 -6.007 -3.766 1.00 0.00 C ATOM 15 C VAL A 2 -5.500 -4.533 -3.360 1.00 0.00 C ATOM 16 O VAL A 2 -5.009 -3.704 -4.101 1.00 0.00 O ATOM 17 CB VAL A 2 -4.762 -6.875 -2.814 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.126 -8.346 -3.023 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.271 -6.677 -3.098 1.00 0.00 C ATOM 0 HA VAL A 2 -6.639 -6.282 -3.754 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.978 -6.587 -1.785 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.540 -8.966 -2.344 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.187 -8.490 -2.821 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.910 -8.631 -4.053 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.686 -7.297 -2.418 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.055 -6.964 -4.127 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.009 -5.629 -2.951 1.00 0.00 H new ATOM 29 N ARG A 3 -5.975 -4.200 -2.190 1.00 0.00 N ATOM 30 CA ARG A 3 -5.926 -2.778 -1.741 1.00 0.00 C ATOM 31 C ARG A 3 -5.760 -2.706 -0.224 1.00 0.00 C ATOM 32 O ARG A 3 -6.464 -3.356 0.524 1.00 0.00 O ATOM 33 CB ARG A 3 -7.268 -2.180 -2.166 1.00 0.00 C ATOM 34 CG ARG A 3 -7.368 -0.734 -1.668 1.00 0.00 C ATOM 35 CD ARG A 3 -8.071 -0.721 -0.311 1.00 0.00 C ATOM 36 NE ARG A 3 -7.895 0.663 0.221 1.00 0.00 N ATOM 37 CZ ARG A 3 -8.579 1.654 -0.287 1.00 0.00 C ATOM 38 NH1 ARG A 3 -9.403 1.445 -1.278 1.00 0.00 N ATOM 39 NH2 ARG A 3 -8.443 2.856 0.203 1.00 0.00 N ATOM 0 H ARG A 3 -6.395 -4.851 -1.526 1.00 0.00 H new ATOM 0 HA ARG A 3 -5.085 -2.238 -2.176 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.363 -2.209 -3.251 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.087 -2.773 -1.759 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.373 -0.297 -1.581 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.922 -0.127 -2.384 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.127 -0.969 -0.415 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.635 -1.458 0.363 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.239 0.835 0.983 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.515 0.505 -1.659 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.935 2.221 -1.671 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.804 3.020 0.981 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -8.976 3.631 -0.192 1.00 0.00 H new ATOM 53 N ILE A 4 -4.831 -1.915 0.231 1.00 0.00 N ATOM 54 CA ILE A 4 -4.606 -1.786 1.696 1.00 0.00 C ATOM 55 C ILE A 4 -5.137 -0.434 2.185 1.00 0.00 C ATOM 56 O ILE A 4 -5.257 0.505 1.425 1.00 0.00 O ATOM 57 CB ILE A 4 -3.091 -1.880 1.866 1.00 0.00 C ATOM 58 CG1 ILE A 4 -2.660 -3.345 1.763 1.00 0.00 C ATOM 59 CG2 ILE A 4 -2.692 -1.328 3.234 1.00 0.00 C ATOM 60 CD1 ILE A 4 -3.293 -4.142 2.904 1.00 0.00 C ATOM 0 H ILE A 4 -4.214 -1.349 -0.352 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.122 -2.552 2.275 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.602 -1.298 1.085 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.966 -3.759 0.802 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.574 -3.420 1.811 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.611 -1.396 3.353 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -3.000 -0.285 3.310 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.180 -1.908 4.017 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.987 -5.186 2.832 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.965 -3.733 3.859 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -4.379 -4.077 2.835 1.00 0.00 H new ATOM 72 N GLY A 5 -5.471 -0.334 3.442 1.00 0.00 N ATOM 73 CA GLY A 5 -6.016 0.952 3.970 1.00 0.00 C ATOM 74 C GLY A 5 -4.902 1.995 4.115 1.00 0.00 C ATOM 75 O GLY A 5 -4.895 2.989 3.417 1.00 0.00 O ATOM 0 H GLY A 5 -5.391 -1.085 4.127 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.788 1.328 3.299 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.490 0.782 4.937 1.00 0.00 H new ATOM 79 N PRO A 6 -3.997 1.743 5.027 1.00 0.00 N ATOM 80 CA PRO A 6 -2.875 2.688 5.268 1.00 0.00 C ATOM 81 C PRO A 6 -1.814 2.629 4.168 1.00 0.00 C ATOM 82 O PRO A 6 -0.711 3.098 4.348 1.00 0.00 O ATOM 83 CB PRO A 6 -2.289 2.229 6.591 1.00 0.00 C ATOM 84 CG PRO A 6 -2.669 0.785 6.714 1.00 0.00 C ATOM 85 CD PRO A 6 -3.933 0.576 5.913 1.00 0.00 C ATOM 0 HA PRO A 6 -3.219 3.722 5.278 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.206 2.353 6.605 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.688 2.812 7.421 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.869 0.145 6.341 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.829 0.519 7.759 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.895 -0.353 5.345 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.809 0.519 6.559 1.00 0.00 H new ATOM 93 N CYS A 7 -2.129 2.091 3.030 1.00 0.00 N ATOM 94 CA CYS A 7 -1.126 2.053 1.938 1.00 0.00 C ATOM 95 C CYS A 7 -1.350 3.282 1.066 1.00 0.00 C ATOM 96 O CYS A 7 -0.441 3.810 0.455 1.00 0.00 O ATOM 97 CB CYS A 7 -1.420 0.768 1.179 1.00 0.00 C ATOM 98 SG CYS A 7 -0.272 -0.526 1.713 1.00 0.00 S ATOM 0 H CYS A 7 -3.034 1.677 2.808 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.091 2.066 2.279 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.448 0.454 1.359 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.322 0.936 0.107 1.00 0.00 H new ATOM 103 N ASP A 8 -2.561 3.772 1.057 1.00 0.00 N ATOM 104 CA ASP A 8 -2.867 5.005 0.290 1.00 0.00 C ATOM 105 C ASP A 8 -2.613 6.192 1.216 1.00 0.00 C ATOM 106 O ASP A 8 -2.242 7.269 0.791 1.00 0.00 O ATOM 107 CB ASP A 8 -4.349 4.902 -0.075 1.00 0.00 C ATOM 108 CG ASP A 8 -5.203 5.114 1.176 1.00 0.00 C ATOM 109 OD1 ASP A 8 -5.217 6.227 1.678 1.00 0.00 O ATOM 110 OD2 ASP A 8 -5.827 4.162 1.612 1.00 0.00 O ATOM 0 H ASP A 8 -3.354 3.365 1.553 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.262 5.128 -0.608 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.600 5.647 -0.830 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.560 3.925 -0.510 1.00 0.00 H new ATOM 115 N GLN A 9 -2.788 5.977 2.496 1.00 0.00 N ATOM 116 CA GLN A 9 -2.534 7.059 3.485 1.00 0.00 C ATOM 117 C GLN A 9 -1.027 7.201 3.679 1.00 0.00 C ATOM 118 O GLN A 9 -0.492 8.293 3.694 1.00 0.00 O ATOM 119 CB GLN A 9 -3.207 6.591 4.775 1.00 0.00 C ATOM 120 CG GLN A 9 -3.426 7.790 5.699 1.00 0.00 C ATOM 121 CD GLN A 9 -2.403 7.752 6.837 1.00 0.00 C ATOM 122 OE1 GLN A 9 -2.342 6.795 7.583 1.00 0.00 O ATOM 123 NE2 GLN A 9 -1.591 8.760 7.002 1.00 0.00 N ATOM 0 H GLN A 9 -3.098 5.092 2.897 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.922 8.028 3.169 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.160 6.114 4.548 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.587 5.844 5.271 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.326 8.719 5.137 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.438 7.770 6.104 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.642 9.564 6.376 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -0.905 8.744 7.757 1.00 0.00 H new ATOM 132 N VAL A 10 -0.329 6.101 3.809 1.00 0.00 N ATOM 133 CA VAL A 10 1.151 6.186 3.977 1.00 0.00 C ATOM 134 C VAL A 10 1.824 6.138 2.596 1.00 0.00 C ATOM 135 O VAL A 10 3.019 5.961 2.477 1.00 0.00 O ATOM 136 CB VAL A 10 1.533 4.962 4.817 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.712 3.739 3.912 1.00 0.00 C ATOM 138 CG2 VAL A 10 2.845 5.243 5.554 1.00 0.00 C ATOM 0 H VAL A 10 -0.716 5.157 3.806 1.00 0.00 H new ATOM 0 HA VAL A 10 1.469 7.110 4.460 1.00 0.00 H new ATOM 0 HB VAL A 10 0.740 4.761 5.537 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.983 2.875 4.518 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.779 3.535 3.387 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.501 3.936 3.187 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.119 4.374 6.152 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.633 5.448 4.829 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.718 6.107 6.206 1.00 0.00 H new ATOM 148 N CYS A 11 1.047 6.291 1.560 1.00 0.00 N ATOM 149 CA CYS A 11 1.605 6.254 0.177 1.00 0.00 C ATOM 150 C CYS A 11 2.565 7.429 -0.063 1.00 0.00 C ATOM 151 O CYS A 11 3.619 7.251 -0.640 1.00 0.00 O ATOM 152 CB CYS A 11 0.381 6.379 -0.733 1.00 0.00 C ATOM 153 SG CYS A 11 0.672 5.487 -2.281 1.00 0.00 S ATOM 0 H CYS A 11 0.040 6.442 1.612 1.00 0.00 H new ATOM 0 HA CYS A 11 2.178 5.345 -0.007 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.499 5.977 -0.231 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.177 7.429 -0.941 1.00 0.00 H new ATOM 158 N PRO A 12 2.169 8.598 0.376 1.00 0.00 N ATOM 159 CA PRO A 12 3.015 9.799 0.183 1.00 0.00 C ATOM 160 C PRO A 12 4.185 9.807 1.173 1.00 0.00 C ATOM 161 O PRO A 12 4.956 10.744 1.226 1.00 0.00 O ATOM 162 CB PRO A 12 2.062 10.959 0.453 1.00 0.00 C ATOM 163 CG PRO A 12 0.995 10.397 1.338 1.00 0.00 C ATOM 164 CD PRO A 12 0.919 8.911 1.081 1.00 0.00 C ATOM 0 HA PRO A 12 3.465 9.846 -0.809 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.579 11.788 0.938 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.640 11.345 -0.475 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.225 10.592 2.385 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.036 10.871 1.128 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.837 8.350 2.012 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.048 8.656 0.478 1.00 0.00 H new ATOM 172 N ARG A 13 4.329 8.770 1.952 1.00 0.00 N ATOM 173 CA ARG A 13 5.455 8.724 2.928 1.00 0.00 C ATOM 174 C ARG A 13 6.719 8.192 2.245 1.00 0.00 C ATOM 175 O ARG A 13 6.719 7.895 1.066 1.00 0.00 O ATOM 176 CB ARG A 13 4.994 7.768 4.026 1.00 0.00 C ATOM 177 CG ARG A 13 3.971 8.473 4.919 1.00 0.00 C ATOM 178 CD ARG A 13 4.487 8.508 6.360 1.00 0.00 C ATOM 179 NE ARG A 13 3.264 8.627 7.202 1.00 0.00 N ATOM 180 CZ ARG A 13 3.372 8.906 8.473 1.00 0.00 C ATOM 181 NH1 ARG A 13 3.988 8.078 9.272 1.00 0.00 N ATOM 182 NH2 ARG A 13 2.862 10.011 8.944 1.00 0.00 N ATOM 0 H ARG A 13 3.717 7.954 1.955 1.00 0.00 H new ATOM 0 HA ARG A 13 5.698 9.709 3.327 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.552 6.875 3.584 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.847 7.441 4.620 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.797 9.487 4.559 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.015 7.951 4.877 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.046 7.604 6.601 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.159 9.351 6.519 1.00 0.00 H new ATOM 0 HE ARG A 13 2.343 8.491 6.786 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.385 7.214 8.903 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.073 8.295 10.265 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.379 10.657 8.319 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.946 10.229 9.937 1.00 0.00 H new ATOM 196 N ILE A 14 7.796 8.074 2.971 1.00 0.00 N ATOM 197 CA ILE A 14 9.058 7.566 2.356 1.00 0.00 C ATOM 198 C ILE A 14 8.817 6.225 1.661 1.00 0.00 C ATOM 199 O ILE A 14 7.693 5.809 1.455 1.00 0.00 O ATOM 200 CB ILE A 14 10.033 7.392 3.519 1.00 0.00 C ATOM 201 CG1 ILE A 14 9.407 6.486 4.584 1.00 0.00 C ATOM 202 CG2 ILE A 14 10.347 8.756 4.130 1.00 0.00 C ATOM 203 CD1 ILE A 14 10.270 6.511 5.846 1.00 0.00 C ATOM 0 H ILE A 14 7.859 8.307 3.962 1.00 0.00 H new ATOM 0 HA ILE A 14 9.442 8.250 1.599 1.00 0.00 H new ATOM 0 HB ILE A 14 10.954 6.937 3.154 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.396 6.823 4.815 1.00 0.00 H new ATOM 0 HG13 ILE A 14 9.325 5.467 4.207 1.00 0.00 H new ATOM 0 HG21 ILE A 14 11.043 8.632 4.960 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.796 9.399 3.373 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.426 9.212 4.494 1.00 0.00 H new ATOM 0 HD11 ILE A 14 9.825 5.866 6.604 1.00 0.00 H new ATOM 0 HD12 ILE A 14 11.272 6.154 5.609 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.329 7.531 6.226 1.00 0.00 H new ATOM 215 N VAL A 15 9.870 5.550 1.296 1.00 0.00 N ATOM 216 CA VAL A 15 9.720 4.236 0.608 1.00 0.00 C ATOM 217 C VAL A 15 9.488 3.096 1.612 1.00 0.00 C ATOM 218 O VAL A 15 8.661 2.237 1.377 1.00 0.00 O ATOM 219 CB VAL A 15 11.036 4.022 -0.137 1.00 0.00 C ATOM 220 CG1 VAL A 15 11.108 2.573 -0.624 1.00 0.00 C ATOM 221 CG2 VAL A 15 11.100 4.967 -1.339 1.00 0.00 C ATOM 0 H VAL A 15 10.833 5.852 1.445 1.00 0.00 H new ATOM 0 HA VAL A 15 8.858 4.237 -0.059 1.00 0.00 H new ATOM 0 HB VAL A 15 11.873 4.227 0.530 1.00 0.00 H new ATOM 0 HG11 VAL A 15 12.046 2.414 -1.157 1.00 0.00 H new ATOM 0 HG12 VAL A 15 11.058 1.899 0.231 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.272 2.372 -1.294 1.00 0.00 H new ATOM 0 HG21 VAL A 15 12.039 4.815 -1.872 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.265 4.761 -2.009 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.041 5.999 -0.994 1.00 0.00 H new ATOM 231 N PRO A 16 10.225 3.108 2.697 1.00 0.00 N ATOM 232 CA PRO A 16 10.073 2.038 3.712 1.00 0.00 C ATOM 233 C PRO A 16 8.753 2.205 4.469 1.00 0.00 C ATOM 234 O PRO A 16 8.402 1.401 5.310 1.00 0.00 O ATOM 235 CB PRO A 16 11.276 2.228 4.629 1.00 0.00 C ATOM 236 CG PRO A 16 11.665 3.663 4.472 1.00 0.00 C ATOM 237 CD PRO A 16 11.245 4.093 3.087 1.00 0.00 C ATOM 0 HA PRO A 16 10.042 1.037 3.281 1.00 0.00 H new ATOM 0 HB2 PRO A 16 11.022 2.000 5.664 1.00 0.00 H new ATOM 0 HB3 PRO A 16 12.094 1.565 4.348 1.00 0.00 H new ATOM 0 HG2 PRO A 16 11.179 4.278 5.229 1.00 0.00 H new ATOM 0 HG3 PRO A 16 12.740 3.786 4.603 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.841 5.105 3.090 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.088 4.088 2.396 1.00 0.00 H new ATOM 245 N GLU A 17 8.011 3.233 4.163 1.00 0.00 N ATOM 246 CA GLU A 17 6.706 3.442 4.849 1.00 0.00 C ATOM 247 C GLU A 17 5.578 2.872 3.984 1.00 0.00 C ATOM 248 O GLU A 17 4.450 2.750 4.415 1.00 0.00 O ATOM 249 CB GLU A 17 6.566 4.958 4.988 1.00 0.00 C ATOM 250 CG GLU A 17 6.888 5.371 6.424 1.00 0.00 C ATOM 251 CD GLU A 17 5.800 4.848 7.363 1.00 0.00 C ATOM 252 OE1 GLU A 17 5.218 3.822 7.051 1.00 0.00 O ATOM 253 OE2 GLU A 17 5.566 5.482 8.378 1.00 0.00 O ATOM 0 H GLU A 17 8.253 3.938 3.467 1.00 0.00 H new ATOM 0 HA GLU A 17 6.656 2.945 5.818 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.239 5.461 4.294 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.553 5.266 4.728 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.859 4.973 6.719 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.953 6.457 6.495 1.00 0.00 H new ATOM 260 N ARG A 18 5.883 2.518 2.763 1.00 0.00 N ATOM 261 CA ARG A 18 4.839 1.951 1.863 1.00 0.00 C ATOM 262 C ARG A 18 5.098 0.461 1.631 1.00 0.00 C ATOM 263 O ARG A 18 4.207 -0.358 1.740 1.00 0.00 O ATOM 264 CB ARG A 18 4.983 2.728 0.553 1.00 0.00 C ATOM 265 CG ARG A 18 3.597 3.008 -0.031 1.00 0.00 C ATOM 266 CD ARG A 18 3.741 3.492 -1.476 1.00 0.00 C ATOM 267 NE ARG A 18 4.389 4.829 -1.369 1.00 0.00 N ATOM 268 CZ ARG A 18 4.943 5.372 -2.420 1.00 0.00 C ATOM 269 NH1 ARG A 18 4.207 5.709 -3.443 1.00 0.00 N ATOM 270 NH2 ARG A 18 6.231 5.577 -2.446 1.00 0.00 N ATOM 0 H ARG A 18 6.813 2.598 2.351 1.00 0.00 H new ATOM 0 HA ARG A 18 3.837 2.040 2.283 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.510 3.665 0.730 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.580 2.156 -0.158 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.987 2.105 0.002 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.084 3.761 0.567 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.349 2.804 -2.064 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.771 3.561 -1.968 1.00 0.00 H new ATOM 0 HE ARG A 18 4.400 5.320 -0.475 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.200 5.548 -3.422 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.639 6.133 -4.264 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.806 5.313 -1.646 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.663 6.001 -3.267 1.00 0.00 H new ATOM 284 N HIS A 19 6.313 0.100 1.311 1.00 0.00 N ATOM 285 CA HIS A 19 6.623 -1.338 1.074 1.00 0.00 C ATOM 286 C HIS A 19 6.284 -2.164 2.318 1.00 0.00 C ATOM 287 O HIS A 19 5.952 -3.329 2.229 1.00 0.00 O ATOM 288 CB HIS A 19 8.126 -1.380 0.795 1.00 0.00 C ATOM 289 CG HIS A 19 8.355 -1.520 -0.685 1.00 0.00 C ATOM 290 ND1 HIS A 19 7.589 -2.362 -1.475 1.00 0.00 N ATOM 291 CD2 HIS A 19 9.259 -0.930 -1.534 1.00 0.00 C ATOM 292 CE1 HIS A 19 8.042 -2.258 -2.738 1.00 0.00 C ATOM 293 NE2 HIS A 19 9.059 -1.397 -2.829 1.00 0.00 N ATOM 0 H HIS A 19 7.101 0.738 1.204 1.00 0.00 H new ATOM 0 HA HIS A 19 6.045 -1.754 0.249 1.00 0.00 H new ATOM 0 HB2 HIS A 19 8.601 -0.471 1.163 1.00 0.00 H new ATOM 0 HB3 HIS A 19 8.582 -2.216 1.326 1.00 0.00 H new ATOM 0 HD2 HIS A 19 10.011 -0.212 -1.241 1.00 0.00 H new ATOM 0 HE1 HIS A 19 7.633 -2.804 -3.575 1.00 0.00 H new ATOM 0 HE2 HIS A 19 9.578 -1.138 -3.668 1.00 0.00 H new ATOM 301 N GLU A 20 6.362 -1.569 3.478 1.00 0.00 N ATOM 302 CA GLU A 20 6.041 -2.321 4.724 1.00 0.00 C ATOM 303 C GLU A 20 4.529 -2.309 4.973 1.00 0.00 C ATOM 304 O GLU A 20 4.002 -3.134 5.692 1.00 0.00 O ATOM 305 CB GLU A 20 6.773 -1.573 5.840 1.00 0.00 C ATOM 306 CG GLU A 20 6.742 -2.409 7.121 1.00 0.00 C ATOM 307 CD GLU A 20 7.673 -1.784 8.162 1.00 0.00 C ATOM 308 OE1 GLU A 20 8.860 -1.700 7.892 1.00 0.00 O ATOM 309 OE2 GLU A 20 7.182 -1.401 9.212 1.00 0.00 O ATOM 0 H GLU A 20 6.634 -0.596 3.616 1.00 0.00 H new ATOM 0 HA GLU A 20 6.347 -3.366 4.666 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.804 -1.378 5.546 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.302 -0.605 6.013 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.725 -2.459 7.511 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.052 -3.432 6.908 1.00 0.00 H new ATOM 316 N CYS A 21 3.831 -1.378 4.384 1.00 0.00 N ATOM 317 CA CYS A 21 2.355 -1.311 4.587 1.00 0.00 C ATOM 318 C CYS A 21 1.687 -2.587 4.066 1.00 0.00 C ATOM 319 O CYS A 21 0.844 -3.169 4.719 1.00 0.00 O ATOM 320 CB CYS A 21 1.898 -0.098 3.774 1.00 0.00 C ATOM 321 SG CYS A 21 0.092 -0.097 3.653 1.00 0.00 S ATOM 0 H CYS A 21 4.218 -0.660 3.771 1.00 0.00 H new ATOM 0 HA CYS A 21 2.089 -1.222 5.640 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.242 0.821 4.248 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.340 -0.127 2.778 1.00 0.00 H new ATOM 326 N CYS A 22 2.057 -3.027 2.894 1.00 0.00 N ATOM 327 CA CYS A 22 1.440 -4.266 2.335 1.00 0.00 C ATOM 328 C CYS A 22 2.010 -5.502 3.035 1.00 0.00 C ATOM 329 O CYS A 22 1.299 -6.443 3.330 1.00 0.00 O ATOM 330 CB CYS A 22 1.818 -4.264 0.854 1.00 0.00 C ATOM 331 SG CYS A 22 0.379 -3.784 -0.135 1.00 0.00 S ATOM 0 H CYS A 22 2.758 -2.584 2.300 1.00 0.00 H new ATOM 0 HA CYS A 22 0.360 -4.291 2.478 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.641 -3.571 0.679 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.165 -5.253 0.555 1.00 0.00 H new ATOM 336 N ARG A 23 3.287 -5.509 3.302 1.00 0.00 N ATOM 337 CA ARG A 23 3.900 -6.684 3.984 1.00 0.00 C ATOM 338 C ARG A 23 3.410 -6.771 5.431 1.00 0.00 C ATOM 339 O ARG A 23 3.494 -7.804 6.065 1.00 0.00 O ATOM 340 CB ARG A 23 5.407 -6.425 3.943 1.00 0.00 C ATOM 341 CG ARG A 23 6.055 -7.341 2.904 1.00 0.00 C ATOM 342 CD ARG A 23 7.560 -7.065 2.848 1.00 0.00 C ATOM 343 NE ARG A 23 7.780 -6.397 1.535 1.00 0.00 N ATOM 344 CZ ARG A 23 8.902 -5.775 1.301 1.00 0.00 C ATOM 345 NH1 ARG A 23 9.125 -4.606 1.837 1.00 0.00 N ATOM 346 NH2 ARG A 23 9.802 -6.320 0.530 1.00 0.00 N ATOM 0 H ARG A 23 3.933 -4.752 3.077 1.00 0.00 H new ATOM 0 HA ARG A 23 3.635 -7.625 3.502 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.601 -5.382 3.694 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.844 -6.605 4.925 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.875 -8.385 3.161 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.607 -7.172 1.925 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.875 -6.427 3.673 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.134 -7.989 2.922 1.00 0.00 H new ATOM 0 HE ARG A 23 7.054 -6.426 0.819 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.421 -4.179 2.439 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.003 -4.120 1.654 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.628 -7.233 0.110 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.679 -5.833 0.347 1.00 0.00 H new ATOM 360 N ALA A 24 2.899 -5.693 5.959 1.00 0.00 N ATOM 361 CA ALA A 24 2.404 -5.713 7.365 1.00 0.00 C ATOM 362 C ALA A 24 0.944 -6.168 7.409 1.00 0.00 C ATOM 363 O ALA A 24 0.495 -6.754 8.374 1.00 0.00 O ATOM 364 CB ALA A 24 2.531 -4.267 7.850 1.00 0.00 C ATOM 0 H ALA A 24 2.803 -4.799 5.478 1.00 0.00 H new ATOM 0 HA ALA A 24 2.968 -6.405 7.990 1.00 0.00 H new ATOM 0 HB1 ALA A 24 2.185 -4.197 8.881 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.574 -3.955 7.795 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.924 -3.617 7.219 1.00 0.00 H new ATOM 370 N HIS A 25 0.198 -5.903 6.371 1.00 0.00 N ATOM 371 CA HIS A 25 -1.234 -6.322 6.356 1.00 0.00 C ATOM 372 C HIS A 25 -1.393 -7.637 5.589 1.00 0.00 C ATOM 373 O HIS A 25 -2.490 -8.120 5.390 1.00 0.00 O ATOM 374 CB HIS A 25 -1.970 -5.189 5.640 1.00 0.00 C ATOM 375 CG HIS A 25 -2.333 -4.121 6.634 1.00 0.00 C ATOM 376 ND1 HIS A 25 -1.379 -3.312 7.232 1.00 0.00 N ATOM 377 CD2 HIS A 25 -3.541 -3.718 7.148 1.00 0.00 C ATOM 378 CE1 HIS A 25 -2.023 -2.470 8.062 1.00 0.00 C ATOM 379 NE2 HIS A 25 -3.343 -2.675 8.049 1.00 0.00 N ATOM 0 H HIS A 25 0.517 -5.415 5.534 1.00 0.00 H new ATOM 0 HA HIS A 25 -1.626 -6.492 7.359 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -1.340 -4.771 4.855 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.869 -5.573 5.158 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -4.499 -4.145 6.892 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.532 -1.720 8.665 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -4.053 -2.175 8.584 1.00 0.00 H new ATOM 387 N GLY A 26 -0.308 -8.219 5.160 1.00 0.00 N ATOM 388 CA GLY A 26 -0.400 -9.503 4.407 1.00 0.00 C ATOM 389 C GLY A 26 -0.843 -9.225 2.969 1.00 0.00 C ATOM 390 O GLY A 26 -1.973 -9.476 2.598 1.00 0.00 O ATOM 0 H GLY A 26 0.638 -7.862 5.297 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.566 -10.007 4.409 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.110 -10.172 4.894 1.00 0.00 H new ATOM 394 N ARG A 27 0.037 -8.708 2.156 1.00 0.00 N ATOM 395 CA ARG A 27 -0.336 -8.415 0.742 1.00 0.00 C ATOM 396 C ARG A 27 0.775 -8.880 -0.205 1.00 0.00 C ATOM 397 O ARG A 27 1.560 -9.746 0.124 1.00 0.00 O ATOM 398 CB ARG A 27 -0.495 -6.896 0.681 1.00 0.00 C ATOM 399 CG ARG A 27 -1.949 -6.546 0.354 1.00 0.00 C ATOM 400 CD ARG A 27 -2.884 -7.351 1.260 1.00 0.00 C ATOM 401 NE ARG A 27 -4.135 -6.548 1.332 1.00 0.00 N ATOM 402 CZ ARG A 27 -4.991 -6.759 2.294 1.00 0.00 C ATOM 403 NH1 ARG A 27 -4.568 -6.946 3.515 1.00 0.00 N ATOM 404 NH2 ARG A 27 -6.270 -6.782 2.037 1.00 0.00 N ATOM 0 H ARG A 27 0.997 -8.476 2.409 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.247 -8.931 0.439 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.209 -6.451 1.634 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.169 -6.481 -0.077 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.118 -5.479 0.496 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.161 -6.766 -0.692 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.074 -8.343 0.849 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.449 -7.494 2.249 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.323 -5.833 0.629 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.568 -6.927 3.717 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.237 -7.111 4.267 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.601 -6.635 1.084 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.939 -6.947 2.790 1.00 0.00 H new ATOM 418 N SER A 28 0.845 -8.310 -1.377 1.00 0.00 N ATOM 419 CA SER A 28 1.905 -8.722 -2.342 1.00 0.00 C ATOM 420 C SER A 28 3.037 -7.691 -2.357 1.00 0.00 C ATOM 421 O SER A 28 3.994 -7.796 -1.616 1.00 0.00 O ATOM 422 CB SER A 28 1.206 -8.770 -3.701 1.00 0.00 C ATOM 423 OG SER A 28 2.176 -8.969 -4.721 1.00 0.00 O ATOM 0 H SER A 28 0.216 -7.579 -1.708 1.00 0.00 H new ATOM 0 HA SER A 28 2.352 -9.681 -2.079 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.473 -9.577 -3.718 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.662 -7.842 -3.876 1.00 0.00 H new ATOM 0 HG SER A 28 1.731 -9.002 -5.594 1.00 0.00 H new ATOM 429 N GLY A 29 2.934 -6.694 -3.193 1.00 0.00 N ATOM 430 CA GLY A 29 4.004 -5.658 -3.252 1.00 0.00 C ATOM 431 C GLY A 29 3.412 -4.343 -3.758 1.00 0.00 C ATOM 432 O GLY A 29 2.454 -4.328 -4.503 1.00 0.00 O ATOM 0 H GLY A 29 2.156 -6.552 -3.837 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.442 -5.516 -2.264 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.807 -5.986 -3.913 1.00 0.00 H new ATOM 436 N TYR A 30 3.972 -3.234 -3.358 1.00 0.00 N ATOM 437 CA TYR A 30 3.436 -1.922 -3.820 1.00 0.00 C ATOM 438 C TYR A 30 3.137 -1.975 -5.321 1.00 0.00 C ATOM 439 O TYR A 30 4.014 -2.199 -6.132 1.00 0.00 O ATOM 440 CB TYR A 30 4.548 -0.913 -3.526 1.00 0.00 C ATOM 441 CG TYR A 30 4.305 0.356 -4.308 1.00 0.00 C ATOM 442 CD1 TYR A 30 4.812 0.484 -5.606 1.00 0.00 C ATOM 443 CD2 TYR A 30 3.575 1.404 -3.735 1.00 0.00 C ATOM 444 CE1 TYR A 30 4.587 1.660 -6.332 1.00 0.00 C ATOM 445 CE2 TYR A 30 3.351 2.581 -4.461 1.00 0.00 C ATOM 446 CZ TYR A 30 3.857 2.708 -5.760 1.00 0.00 C ATOM 447 OH TYR A 30 3.637 3.867 -6.476 1.00 0.00 O ATOM 0 H TYR A 30 4.776 -3.180 -2.733 1.00 0.00 H new ATOM 0 HA TYR A 30 2.505 -1.655 -3.320 1.00 0.00 H new ATOM 0 HB2 TYR A 30 4.580 -0.693 -2.459 1.00 0.00 H new ATOM 0 HB3 TYR A 30 5.516 -1.336 -3.793 1.00 0.00 H new ATOM 0 HD1 TYR A 30 5.377 -0.324 -6.048 1.00 0.00 H new ATOM 0 HD2 TYR A 30 3.184 1.305 -2.733 1.00 0.00 H new ATOM 0 HE1 TYR A 30 4.977 1.758 -7.334 1.00 0.00 H new ATOM 0 HE2 TYR A 30 2.788 3.390 -4.019 1.00 0.00 H new ATOM 0 HH TYR A 30 3.113 4.492 -5.933 1.00 0.00 H new ATOM 457 N ALA A 31 1.905 -1.766 -5.695 1.00 0.00 N ATOM 458 CA ALA A 31 1.550 -1.801 -7.143 1.00 0.00 C ATOM 459 C ALA A 31 1.318 -0.390 -7.666 1.00 0.00 C ATOM 460 O ALA A 31 1.948 0.051 -8.607 1.00 0.00 O ATOM 461 CB ALA A 31 0.241 -2.585 -7.224 1.00 0.00 C ATOM 0 H ALA A 31 1.129 -1.573 -5.062 1.00 0.00 H new ATOM 0 HA ALA A 31 2.346 -2.252 -7.736 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.080 -2.650 -8.264 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.393 -3.589 -6.827 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.525 -2.076 -6.639 1.00 0.00 H new ATOM 467 N TYR A 32 0.392 0.309 -7.078 1.00 0.00 N ATOM 468 CA TYR A 32 0.083 1.681 -7.554 1.00 0.00 C ATOM 469 C TYR A 32 -0.988 2.315 -6.665 1.00 0.00 C ATOM 470 O TYR A 32 -1.951 1.675 -6.289 1.00 0.00 O ATOM 471 CB TYR A 32 -0.453 1.472 -8.971 1.00 0.00 C ATOM 472 CG TYR A 32 -1.419 0.304 -8.979 1.00 0.00 C ATOM 473 CD1 TYR A 32 -2.773 0.517 -8.692 1.00 0.00 C ATOM 474 CD2 TYR A 32 -0.963 -0.991 -9.271 1.00 0.00 C ATOM 475 CE1 TYR A 32 -3.670 -0.556 -8.699 1.00 0.00 C ATOM 476 CE2 TYR A 32 -1.863 -2.064 -9.278 1.00 0.00 C ATOM 477 CZ TYR A 32 -3.216 -1.846 -8.993 1.00 0.00 C ATOM 478 OH TYR A 32 -4.101 -2.905 -8.999 1.00 0.00 O ATOM 0 H TYR A 32 -0.165 -0.012 -6.286 1.00 0.00 H new ATOM 0 HA TYR A 32 0.948 2.344 -7.529 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -0.955 2.375 -9.318 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.371 1.281 -9.658 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -3.125 1.512 -8.465 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.081 -1.160 -9.490 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -4.714 -0.389 -8.477 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.513 -3.060 -9.503 1.00 0.00 H new ATOM 0 HH TYR A 32 -3.622 -3.730 -9.223 1.00 0.00 H new ATOM 488 N CYS A 33 -0.836 3.564 -6.326 1.00 0.00 N ATOM 489 CA CYS A 33 -1.856 4.225 -5.464 1.00 0.00 C ATOM 490 C CYS A 33 -2.980 4.800 -6.326 1.00 0.00 C ATOM 491 O CYS A 33 -2.838 5.837 -6.943 1.00 0.00 O ATOM 492 CB CYS A 33 -1.105 5.338 -4.736 1.00 0.00 C ATOM 493 SG CYS A 33 -1.185 5.051 -2.950 1.00 0.00 S ATOM 0 H CYS A 33 -0.053 4.154 -6.607 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.320 3.530 -4.764 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.066 5.366 -5.065 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.542 6.306 -4.980 1.00 0.00 H new ATOM 498 N SER A 34 -4.093 4.128 -6.373 1.00 0.00 N ATOM 499 CA SER A 34 -5.234 4.622 -7.193 1.00 0.00 C ATOM 500 C SER A 34 -6.007 5.700 -6.430 1.00 0.00 C ATOM 501 O SER A 34 -5.896 5.824 -5.227 1.00 0.00 O ATOM 502 CB SER A 34 -6.113 3.393 -7.430 1.00 0.00 C ATOM 503 OG SER A 34 -7.133 3.350 -6.441 1.00 0.00 O ATOM 0 H SER A 34 -4.264 3.253 -5.877 1.00 0.00 H new ATOM 0 HA SER A 34 -4.905 5.073 -8.129 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.556 3.434 -8.425 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.510 2.486 -7.387 1.00 0.00 H new ATOM 0 HG SER A 34 -7.320 2.418 -6.204 1.00 0.00 H new ATOM 509 N GLY A 35 -6.789 6.484 -7.122 1.00 0.00 N ATOM 510 CA GLY A 35 -7.568 7.557 -6.439 1.00 0.00 C ATOM 511 C GLY A 35 -8.176 7.010 -5.146 1.00 0.00 C ATOM 512 O GLY A 35 -7.962 7.542 -4.075 1.00 0.00 O ATOM 0 H GLY A 35 -6.922 6.428 -8.132 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.920 8.405 -6.217 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -8.357 7.922 -7.097 1.00 0.00 H new ATOM 516 N GLY A 36 -8.935 5.953 -5.236 1.00 0.00 N ATOM 517 CA GLY A 36 -9.559 5.376 -4.012 1.00 0.00 C ATOM 518 C GLY A 36 -8.497 5.212 -2.922 1.00 0.00 C ATOM 519 O GLY A 36 -8.472 5.943 -1.952 1.00 0.00 O ATOM 0 H GLY A 36 -9.150 5.464 -6.105 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -10.360 6.026 -3.659 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -10.010 4.411 -4.242 1.00 0.00 H new ATOM 523 N GLY A 37 -7.622 4.255 -3.072 1.00 0.00 N ATOM 524 CA GLY A 37 -6.564 4.042 -2.044 1.00 0.00 C ATOM 525 C GLY A 37 -5.308 3.487 -2.715 1.00 0.00 C ATOM 526 O GLY A 37 -4.892 3.952 -3.758 1.00 0.00 O ATOM 0 H GLY A 37 -7.594 3.611 -3.863 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.336 4.982 -1.541 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.918 3.349 -1.280 1.00 0.00 H new ATOM 530 N MET A 38 -4.703 2.491 -2.130 1.00 0.00 N ATOM 531 CA MET A 38 -3.478 1.901 -2.741 1.00 0.00 C ATOM 532 C MET A 38 -3.704 0.416 -3.008 1.00 0.00 C ATOM 533 O MET A 38 -4.418 -0.251 -2.288 1.00 0.00 O ATOM 534 CB MET A 38 -2.373 2.103 -1.707 1.00 0.00 C ATOM 535 CG MET A 38 -1.116 1.351 -2.154 1.00 0.00 C ATOM 536 SD MET A 38 -0.510 2.054 -3.708 1.00 0.00 S ATOM 537 CE MET A 38 0.787 0.831 -4.019 1.00 0.00 C ATOM 0 H MET A 38 -5.003 2.060 -1.256 1.00 0.00 H new ATOM 0 HA MET A 38 -3.221 2.366 -3.693 1.00 0.00 H new ATOM 0 HB2 MET A 38 -2.154 3.165 -1.595 1.00 0.00 H new ATOM 0 HB3 MET A 38 -2.700 1.740 -0.733 1.00 0.00 H new ATOM 0 HG2 MET A 38 -0.345 1.421 -1.386 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.340 0.292 -2.285 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.325 1.095 -4.930 1.00 0.00 H new ATOM 0 HE2 MET A 38 1.481 0.815 -3.179 1.00 0.00 H new ATOM 0 HE3 MET A 38 0.337 -0.155 -4.136 1.00 0.00 H new ATOM 547 N TYR A 39 -3.120 -0.110 -4.047 1.00 0.00 N ATOM 548 CA TYR A 39 -3.332 -1.549 -4.357 1.00 0.00 C ATOM 549 C TYR A 39 -2.000 -2.273 -4.543 1.00 0.00 C ATOM 550 O TYR A 39 -1.061 -1.742 -5.100 1.00 0.00 O ATOM 551 CB TYR A 39 -4.140 -1.543 -5.652 1.00 0.00 C ATOM 552 CG TYR A 39 -5.461 -0.858 -5.400 1.00 0.00 C ATOM 553 CD1 TYR A 39 -5.501 0.520 -5.151 1.00 0.00 C ATOM 554 CD2 TYR A 39 -6.645 -1.604 -5.402 1.00 0.00 C ATOM 555 CE1 TYR A 39 -6.727 1.151 -4.904 1.00 0.00 C ATOM 556 CE2 TYR A 39 -7.869 -0.973 -5.155 1.00 0.00 C ATOM 557 CZ TYR A 39 -7.911 0.403 -4.905 1.00 0.00 C ATOM 558 OH TYR A 39 -9.120 1.025 -4.661 1.00 0.00 O ATOM 0 H TYR A 39 -2.509 0.391 -4.691 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.845 -2.075 -3.552 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -3.590 -1.024 -6.437 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -4.304 -2.563 -5.999 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -4.587 1.096 -5.149 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.614 -2.666 -5.594 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -6.759 2.213 -4.713 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -8.783 -1.549 -5.157 1.00 0.00 H new ATOM 0 HH TYR A 39 -9.842 0.363 -4.699 1.00 0.00 H new ATOM 568 N CYS A 40 -1.917 -3.490 -4.077 1.00 0.00 N ATOM 569 CA CYS A 40 -0.650 -4.261 -4.222 1.00 0.00 C ATOM 570 C CYS A 40 -0.817 -5.355 -5.281 1.00 0.00 C ATOM 571 O CYS A 40 -1.892 -5.887 -5.474 1.00 0.00 O ATOM 572 CB CYS A 40 -0.402 -4.879 -2.846 1.00 0.00 C ATOM 573 SG CYS A 40 0.985 -4.032 -2.046 1.00 0.00 S ATOM 0 H CYS A 40 -2.673 -3.983 -3.602 1.00 0.00 H new ATOM 0 HA CYS A 40 0.182 -3.633 -4.542 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.298 -4.794 -2.231 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.184 -5.942 -2.947 1.00 0.00 H new