USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 244 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 159:sc= 0.0343 (180deg=0.00203) USER MOD Single : A 17 THR OG1 : rot 111:sc= 2.14 USER MOD Single : A 28 SER OG : rot 145:sc= 0.767 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 18:sc= 0.645 USER MOD Single : A 33 ASN : amide:sc= -0.0966 X(o=-0.097,f=-0.17) USER MOD Single : A 37 LYS NZ :NH3+ -109:sc= 0.0653 (180deg=-0.511) USER MOD ----------------------------------------------------------------- ATOM 45 N LYS A 3 -11.263 -5.162 -2.411 1.00 0.00 N ATOM 46 CA LYS A 3 -11.345 -3.758 -2.907 1.00 0.00 C ATOM 47 C LYS A 3 -10.505 -2.790 -2.018 1.00 0.00 C ATOM 48 O LYS A 3 -11.025 -2.185 -1.075 1.00 0.00 O ATOM 49 CB LYS A 3 -12.810 -3.290 -3.189 1.00 0.00 C ATOM 50 CG LYS A 3 -13.000 -2.170 -4.240 1.00 0.00 C ATOM 51 CD LYS A 3 -12.515 -0.766 -3.827 1.00 0.00 C ATOM 52 CE LYS A 3 -12.862 0.319 -4.861 1.00 0.00 C ATOM 53 NZ LYS A 3 -12.372 1.641 -4.434 1.00 0.00 N ATOM 0 HA LYS A 3 -10.877 -3.729 -3.891 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -13.387 -4.157 -3.510 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -13.244 -2.949 -2.249 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -12.476 -2.461 -5.150 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -14.060 -2.108 -4.488 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -12.960 -0.502 -2.868 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -11.435 -0.789 -3.681 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -12.423 0.060 -5.825 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -13.942 0.357 -5.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.621 2.352 -5.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -12.810 1.897 -3.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.338 1.609 -4.323 1.00 0.00 H new ATOM 66 N CYS A 4 -9.206 -2.663 -2.354 1.00 0.00 N ATOM 67 CA CYS A 4 -8.242 -1.700 -1.748 1.00 0.00 C ATOM 68 C CYS A 4 -8.059 -1.709 -0.186 1.00 0.00 C ATOM 69 O CYS A 4 -8.626 -2.529 0.542 1.00 0.00 O ATOM 70 CB CYS A 4 -8.515 -0.309 -2.353 1.00 0.00 C ATOM 71 SG CYS A 4 -9.934 0.511 -1.637 1.00 0.00 S ATOM 0 H CYS A 4 -8.777 -3.242 -3.076 1.00 0.00 H new ATOM 0 HA CYS A 4 -7.248 -2.053 -2.021 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.634 0.318 -2.215 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.668 -0.412 -3.427 1.00 0.00 H new ATOM 76 N ILE A 5 -7.202 -0.786 0.289 1.00 0.00 N ATOM 77 CA ILE A 5 -6.717 -0.680 1.683 1.00 0.00 C ATOM 78 C ILE A 5 -6.866 0.837 2.021 1.00 0.00 C ATOM 79 O ILE A 5 -6.136 1.668 1.466 1.00 0.00 O ATOM 80 CB ILE A 5 -5.213 -1.123 1.745 1.00 0.00 C ATOM 81 CG1 ILE A 5 -4.914 -2.573 1.282 1.00 0.00 C ATOM 82 CG2 ILE A 5 -4.547 -0.793 3.090 1.00 0.00 C ATOM 83 CD1 ILE A 5 -5.139 -3.665 2.319 1.00 0.00 C ATOM 0 H ILE A 5 -6.810 -0.061 -0.312 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.264 -1.311 2.384 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.742 -0.502 0.983 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.535 -2.791 0.413 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.876 -2.621 0.952 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -3.508 -1.123 3.072 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.583 0.283 3.259 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.077 -1.305 3.894 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.898 -4.635 1.884 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.498 -3.485 3.182 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.182 -3.658 2.635 1.00 0.00 H new ATOM 95 N ALA A 6 -7.750 1.203 2.961 1.00 0.00 N ATOM 96 CA ALA A 6 -7.913 2.623 3.383 1.00 0.00 C ATOM 97 C ALA A 6 -7.018 2.974 4.609 1.00 0.00 C ATOM 98 O ALA A 6 -7.499 3.271 5.707 1.00 0.00 O ATOM 99 CB ALA A 6 -9.417 2.866 3.592 1.00 0.00 C ATOM 0 H ALA A 6 -8.364 0.549 3.447 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.559 3.308 2.613 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.579 3.898 3.903 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.949 2.680 2.659 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.791 2.192 4.363 1.00 0.00 H new ATOM 105 N LYS A 7 -5.690 2.934 4.379 1.00 0.00 N ATOM 106 CA LYS A 7 -4.658 3.156 5.418 1.00 0.00 C ATOM 107 C LYS A 7 -3.310 3.452 4.698 1.00 0.00 C ATOM 108 O LYS A 7 -2.793 2.613 3.950 1.00 0.00 O ATOM 109 CB LYS A 7 -4.532 1.910 6.347 1.00 0.00 C ATOM 110 CG LYS A 7 -3.565 2.065 7.546 1.00 0.00 C ATOM 111 CD LYS A 7 -3.395 0.795 8.405 1.00 0.00 C ATOM 112 CE LYS A 7 -4.621 0.432 9.265 1.00 0.00 C ATOM 113 NZ LYS A 7 -4.370 -0.776 10.072 1.00 0.00 N ATOM 0 H LYS A 7 -5.297 2.745 3.457 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.936 4.000 6.050 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.522 1.664 6.731 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.204 1.062 5.746 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.587 2.367 7.170 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.925 2.873 8.183 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.168 -0.044 7.748 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.535 0.929 9.061 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.867 1.266 9.922 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.485 0.268 8.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.213 -0.995 10.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.159 -1.576 9.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.561 -0.610 10.704 1.00 0.00 H new ATOM 126 N ASP A 8 -2.711 4.621 5.000 1.00 0.00 N ATOM 127 CA ASP A 8 -1.307 4.950 4.619 1.00 0.00 C ATOM 128 C ASP A 8 -0.311 4.036 5.369 1.00 0.00 C ATOM 129 O ASP A 8 -0.317 3.991 6.605 1.00 0.00 O ATOM 130 CB ASP A 8 -0.887 6.426 4.898 1.00 0.00 C ATOM 131 CG ASP A 8 -1.417 7.138 6.157 1.00 0.00 C ATOM 132 OD1 ASP A 8 -2.494 7.734 6.191 1.00 0.00 O ATOM 133 OD2 ASP A 8 -0.557 7.029 7.219 1.00 0.00 O ATOM 0 H ASP A 8 -3.179 5.368 5.514 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.274 4.792 3.541 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.202 6.454 4.940 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.188 7.020 4.035 1.00 0.00 H new ATOM 139 N TYR A 9 0.591 3.375 4.617 1.00 0.00 N ATOM 140 CA TYR A 9 1.598 2.441 5.177 1.00 0.00 C ATOM 141 C TYR A 9 0.933 1.120 5.722 1.00 0.00 C ATOM 142 O TYR A 9 1.306 0.601 6.780 1.00 0.00 O ATOM 143 CB TYR A 9 2.592 3.088 6.191 1.00 0.00 C ATOM 144 CG TYR A 9 3.115 4.516 5.912 1.00 0.00 C ATOM 145 CD1 TYR A 9 4.135 4.721 4.980 1.00 0.00 C ATOM 146 CD2 TYR A 9 2.581 5.618 6.596 1.00 0.00 C ATOM 147 CE1 TYR A 9 4.674 5.991 4.798 1.00 0.00 C ATOM 148 CE2 TYR A 9 3.106 6.892 6.394 1.00 0.00 C ATOM 149 CZ TYR A 9 4.170 7.073 5.516 1.00 0.00 C ATOM 150 OH TYR A 9 4.700 8.324 5.330 1.00 0.00 O ATOM 0 H TYR A 9 0.645 3.471 3.603 1.00 0.00 H new ATOM 0 HA TYR A 9 2.230 2.160 4.335 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.107 3.099 7.167 1.00 0.00 H new ATOM 0 HB3 TYR A 9 3.457 2.429 6.272 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.507 3.891 4.398 1.00 0.00 H new ATOM 0 HD2 TYR A 9 1.759 5.478 7.282 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.484 6.138 4.099 1.00 0.00 H new ATOM 0 HE2 TYR A 9 2.688 7.738 6.918 1.00 0.00 H new ATOM 0 HH TYR A 9 4.234 8.966 5.906 1.00 0.00 H new ATOM 160 N GLY A 10 -0.077 0.600 4.993 1.00 0.00 N ATOM 161 CA GLY A 10 -0.855 -0.596 5.398 1.00 0.00 C ATOM 162 C GLY A 10 -0.075 -1.857 5.023 1.00 0.00 C ATOM 163 O GLY A 10 0.380 -1.959 3.889 1.00 0.00 O ATOM 0 H GLY A 10 -0.379 0.997 4.103 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.042 -0.576 6.472 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.827 -0.596 4.905 1.00 0.00 H new ATOM 167 N ARG A 11 0.135 -2.733 6.016 1.00 0.00 N ATOM 168 CA ARG A 11 1.078 -3.880 6.006 1.00 0.00 C ATOM 169 C ARG A 11 0.502 -5.097 5.220 1.00 0.00 C ATOM 170 O ARG A 11 0.151 -6.184 5.686 1.00 0.00 O ATOM 171 CB ARG A 11 1.496 -4.216 7.472 1.00 0.00 C ATOM 172 CG ARG A 11 2.986 -4.592 7.647 1.00 0.00 C ATOM 173 CD ARG A 11 3.912 -3.358 7.692 1.00 0.00 C ATOM 174 NE ARG A 11 5.351 -3.763 7.793 1.00 0.00 N ATOM 175 CZ ARG A 11 6.415 -3.178 7.403 1.00 0.00 C ATOM 176 NH1 ARG A 11 6.413 -2.004 6.779 1.00 0.00 N ATOM 177 NH2 ARG A 11 7.576 -3.768 7.624 1.00 0.00 N ATOM 0 H ARG A 11 -0.371 -2.664 6.899 1.00 0.00 H new ATOM 0 HA ARG A 11 1.983 -3.606 5.464 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.275 -3.356 8.105 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.882 -5.042 7.831 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.106 -5.165 8.567 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.291 -5.240 6.826 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.763 -2.756 6.796 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.647 -2.732 8.544 1.00 0.00 H new ATOM 0 HE ARG A 11 5.506 -4.660 8.252 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.531 -1.528 6.591 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.294 -1.580 6.488 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.607 -4.671 8.097 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.441 -3.320 7.322 1.00 0.00 H new ATOM 190 N CYS A 12 0.516 -4.757 3.954 1.00 0.00 N ATOM 191 CA CYS A 12 -0.158 -5.450 2.836 1.00 0.00 C ATOM 192 C CYS A 12 0.538 -6.781 2.409 1.00 0.00 C ATOM 193 O CYS A 12 1.406 -7.337 3.089 1.00 0.00 O ATOM 194 CB CYS A 12 -0.296 -4.362 1.758 1.00 0.00 C ATOM 195 SG CYS A 12 1.235 -4.044 0.945 1.00 0.00 S ATOM 0 H CYS A 12 1.029 -3.935 3.635 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.140 -5.842 3.100 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.040 -4.671 1.023 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.662 -3.443 2.215 1.00 0.00 H new ATOM 200 N LYS A 13 0.099 -7.258 1.246 1.00 0.00 N ATOM 201 CA LYS A 13 0.626 -8.422 0.490 1.00 0.00 C ATOM 202 C LYS A 13 -0.390 -9.569 0.670 1.00 0.00 C ATOM 203 O LYS A 13 -0.402 -10.341 1.633 1.00 0.00 O ATOM 204 CB LYS A 13 2.074 -8.922 0.606 1.00 0.00 C ATOM 205 CG LYS A 13 2.757 -9.476 -0.671 1.00 0.00 C ATOM 206 CD LYS A 13 2.112 -10.691 -1.376 1.00 0.00 C ATOM 207 CE LYS A 13 2.074 -12.015 -0.582 1.00 0.00 C ATOM 208 NZ LYS A 13 3.405 -12.609 -0.364 1.00 0.00 N ATOM 0 H LYS A 13 -0.687 -6.821 0.764 1.00 0.00 H new ATOM 0 HA LYS A 13 0.728 -8.014 -0.515 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.683 -8.099 0.980 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.097 -9.705 1.364 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.817 -8.664 -1.396 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.780 -9.747 -0.410 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.089 -10.425 -1.644 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.649 -10.868 -2.308 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.602 -11.836 0.384 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.448 -12.731 -1.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.365 -13.265 0.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.698 -13.127 -1.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.093 -11.855 -0.163 1.00 0.00 H new ATOM 221 N TRP A 14 -1.290 -9.542 -0.289 1.00 0.00 N ATOM 222 CA TRP A 14 -2.534 -10.334 -0.333 1.00 0.00 C ATOM 223 C TRP A 14 -2.237 -11.386 -1.427 1.00 0.00 C ATOM 224 O TRP A 14 -1.151 -11.962 -1.588 1.00 0.00 O ATOM 225 CB TRP A 14 -3.609 -9.192 -0.577 1.00 0.00 C ATOM 226 CG TRP A 14 -3.635 -7.991 0.403 1.00 0.00 C ATOM 227 CD1 TRP A 14 -3.068 -6.672 0.232 1.00 0.00 C ATOM 228 CD2 TRP A 14 -4.001 -8.081 1.737 1.00 0.00 C ATOM 229 NE1 TRP A 14 -3.177 -5.966 1.426 1.00 0.00 N ATOM 230 CE2 TRP A 14 -3.698 -6.852 2.350 1.00 0.00 C ATOM 231 CE3 TRP A 14 -4.445 -9.182 2.519 1.00 0.00 C ATOM 232 CZ2 TRP A 14 -3.832 -6.700 3.753 1.00 0.00 C ATOM 233 CZ3 TRP A 14 -4.570 -9.013 3.899 1.00 0.00 C ATOM 234 CH2 TRP A 14 -4.273 -7.788 4.506 1.00 0.00 C ATOM 0 H TRP A 14 -1.183 -8.942 -1.107 1.00 0.00 H new ATOM 0 HA TRP A 14 -2.898 -10.919 0.512 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.455 -8.799 -1.582 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.596 -9.655 -0.563 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.629 -6.294 -0.679 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -2.924 -4.991 1.587 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -4.680 -10.129 2.055 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -3.597 -5.760 4.230 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -4.901 -9.841 4.508 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -4.387 -7.683 5.575 1.00 0.00 H new ATOM 245 N GLY A 15 -3.297 -11.597 -2.180 1.00 0.00 N ATOM 246 CA GLY A 15 -3.127 -11.991 -3.606 1.00 0.00 C ATOM 247 C GLY A 15 -3.032 -10.635 -4.421 1.00 0.00 C ATOM 248 O GLY A 15 -3.661 -10.509 -5.474 1.00 0.00 O ATOM 0 H GLY A 15 -4.263 -11.512 -1.864 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.228 -12.592 -3.741 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.968 -12.594 -3.948 1.00 0.00 H new ATOM 252 N GLY A 16 -2.252 -9.636 -3.902 1.00 0.00 N ATOM 253 CA GLY A 16 -2.285 -8.214 -4.263 1.00 0.00 C ATOM 254 C GLY A 16 -3.686 -7.553 -4.108 1.00 0.00 C ATOM 255 O GLY A 16 -4.741 -8.077 -4.478 1.00 0.00 O ATOM 0 H GLY A 16 -1.553 -9.830 -3.185 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -1.570 -7.675 -3.641 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.955 -8.104 -5.296 1.00 0.00 H new ATOM 259 N THR A 17 -3.622 -6.361 -3.544 1.00 0.00 N ATOM 260 CA THR A 17 -4.760 -5.398 -3.446 1.00 0.00 C ATOM 261 C THR A 17 -4.134 -4.031 -3.860 1.00 0.00 C ATOM 262 O THR A 17 -3.029 -3.724 -3.386 1.00 0.00 O ATOM 263 CB THR A 17 -5.450 -5.353 -2.043 1.00 0.00 C ATOM 264 OG1 THR A 17 -5.551 -6.644 -1.460 1.00 0.00 O ATOM 265 CG2 THR A 17 -6.875 -4.845 -2.075 1.00 0.00 C ATOM 0 H THR A 17 -2.764 -6.004 -3.123 1.00 0.00 H new ATOM 0 HA THR A 17 -5.585 -5.696 -4.093 1.00 0.00 H new ATOM 0 HB THR A 17 -4.810 -4.679 -1.474 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.947 -6.704 -0.691 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.284 -4.844 -1.064 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.891 -3.831 -2.474 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.478 -5.494 -2.710 1.00 0.00 H new ATOM 273 N PRO A 18 -4.748 -3.169 -4.724 1.00 0.00 N ATOM 274 CA PRO A 18 -4.168 -1.839 -5.083 1.00 0.00 C ATOM 275 C PRO A 18 -3.663 -0.891 -3.972 1.00 0.00 C ATOM 276 O PRO A 18 -2.694 -0.159 -4.103 1.00 0.00 O ATOM 277 CB PRO A 18 -5.308 -1.180 -5.902 1.00 0.00 C ATOM 278 CG PRO A 18 -6.554 -1.814 -5.277 1.00 0.00 C ATOM 279 CD PRO A 18 -6.148 -3.278 -5.195 1.00 0.00 C ATOM 0 HA PRO A 18 -3.222 -2.016 -5.595 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.308 -0.095 -5.802 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.227 -1.402 -6.966 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.777 -1.396 -4.296 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.440 -1.669 -5.895 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.772 -3.839 -4.500 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.218 -3.778 -6.161 1.00 0.00 H new ATOM 287 N CYS A 19 -4.408 -0.924 -2.892 1.00 0.00 N ATOM 288 CA CYS A 19 -4.387 0.081 -1.813 1.00 0.00 C ATOM 289 C CYS A 19 -5.108 1.337 -2.352 1.00 0.00 C ATOM 290 O CYS A 19 -5.034 1.725 -3.528 1.00 0.00 O ATOM 291 CB CYS A 19 -3.047 0.379 -1.135 1.00 0.00 C ATOM 292 SG CYS A 19 -3.248 1.332 0.370 1.00 0.00 S ATOM 0 H CYS A 19 -5.077 -1.674 -2.718 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.913 -0.354 -0.963 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.542 -0.559 -0.905 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.405 0.925 -1.826 1.00 0.00 H new ATOM 297 N CYS A 20 -5.859 1.933 -1.448 1.00 0.00 N ATOM 298 CA CYS A 20 -6.871 2.947 -1.841 1.00 0.00 C ATOM 299 C CYS A 20 -6.280 4.377 -1.951 1.00 0.00 C ATOM 300 O CYS A 20 -5.213 4.713 -1.424 1.00 0.00 O ATOM 301 CB CYS A 20 -8.146 2.865 -0.972 1.00 0.00 C ATOM 302 SG CYS A 20 -9.579 2.429 -1.970 1.00 0.00 S ATOM 0 H CYS A 20 -5.805 1.751 -0.446 1.00 0.00 H new ATOM 0 HA CYS A 20 -7.188 2.698 -2.853 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.007 2.124 -0.185 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.318 3.823 -0.481 1.00 0.00 H new ATOM 307 N ARG A 21 -7.039 5.197 -2.691 1.00 0.00 N ATOM 308 CA ARG A 21 -6.765 6.646 -2.906 1.00 0.00 C ATOM 309 C ARG A 21 -5.426 6.913 -3.675 1.00 0.00 C ATOM 310 O ARG A 21 -4.486 7.504 -3.133 1.00 0.00 O ATOM 311 CB ARG A 21 -6.950 7.493 -1.608 1.00 0.00 C ATOM 312 CG ARG A 21 -8.237 7.208 -0.791 1.00 0.00 C ATOM 313 CD ARG A 21 -8.522 8.267 0.293 1.00 0.00 C ATOM 314 NE ARG A 21 -9.836 8.080 0.959 1.00 0.00 N ATOM 315 CZ ARG A 21 -10.093 7.195 1.944 1.00 0.00 C ATOM 316 NH1 ARG A 21 -9.193 6.351 2.438 1.00 0.00 N ATOM 317 NH2 ARG A 21 -11.314 7.162 2.445 1.00 0.00 N ATOM 0 H ARG A 21 -7.880 4.876 -3.171 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.537 7.009 -3.584 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -6.088 7.325 -0.962 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.943 8.548 -1.882 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -9.087 7.158 -1.472 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -8.149 6.230 -0.318 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -7.733 8.231 1.044 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -8.488 9.259 -0.158 1.00 0.00 H new ATOM 0 HE ARG A 21 -10.608 8.669 0.646 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -8.241 6.348 2.071 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -9.454 5.706 3.184 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -12.030 7.794 2.086 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -11.542 6.504 3.191 1.00 0.00 H new ATOM 330 N GLY A 22 -5.354 6.435 -4.936 1.00 0.00 N ATOM 331 CA GLY A 22 -4.146 6.550 -5.791 1.00 0.00 C ATOM 332 C GLY A 22 -2.902 5.771 -5.310 1.00 0.00 C ATOM 333 O GLY A 22 -1.929 6.405 -4.895 1.00 0.00 O ATOM 0 H GLY A 22 -6.131 5.958 -5.393 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.400 6.207 -6.794 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.881 7.604 -5.873 1.00 0.00 H new ATOM 337 N ARG A 23 -2.940 4.423 -5.355 1.00 0.00 N ATOM 338 CA ARG A 23 -1.869 3.566 -4.776 1.00 0.00 C ATOM 339 C ARG A 23 -1.701 2.218 -5.552 1.00 0.00 C ATOM 340 O ARG A 23 -2.579 1.742 -6.281 1.00 0.00 O ATOM 341 CB ARG A 23 -2.111 3.345 -3.248 1.00 0.00 C ATOM 342 CG ARG A 23 -0.838 3.354 -2.368 1.00 0.00 C ATOM 343 CD ARG A 23 -0.621 4.609 -1.503 1.00 0.00 C ATOM 344 NE ARG A 23 -0.405 5.869 -2.257 1.00 0.00 N ATOM 345 CZ ARG A 23 0.791 6.340 -2.661 1.00 0.00 C ATOM 346 NH1 ARG A 23 1.949 5.721 -2.444 1.00 0.00 N ATOM 347 NH2 ARG A 23 0.815 7.487 -3.314 1.00 0.00 N ATOM 0 H ARG A 23 -3.701 3.898 -5.786 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.922 4.094 -4.891 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.787 4.121 -2.888 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.620 2.391 -3.112 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.870 2.485 -1.710 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.029 3.231 -3.017 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.487 4.737 -0.854 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.240 4.440 -0.856 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.229 6.424 -2.488 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.966 4.832 -1.943 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.819 6.135 -2.778 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.055 7.987 -3.498 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.703 7.873 -3.634 1.00 0.00 H new ATOM 360 N GLY A 24 -0.526 1.614 -5.326 1.00 0.00 N ATOM 361 CA GLY A 24 -0.201 0.215 -5.675 1.00 0.00 C ATOM 362 C GLY A 24 0.671 -0.235 -4.506 1.00 0.00 C ATOM 363 O GLY A 24 1.740 0.339 -4.263 1.00 0.00 O ATOM 0 H GLY A 24 0.254 2.098 -4.881 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.098 -0.397 -5.769 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.330 0.149 -6.624 1.00 0.00 H new ATOM 367 N CYS A 25 0.164 -1.260 -3.809 1.00 0.00 N ATOM 368 CA CYS A 25 0.689 -1.682 -2.462 1.00 0.00 C ATOM 369 C CYS A 25 2.240 -1.757 -2.387 1.00 0.00 C ATOM 370 O CYS A 25 2.916 -0.808 -1.982 1.00 0.00 O ATOM 371 CB CYS A 25 -0.023 -2.754 -1.544 1.00 0.00 C ATOM 372 SG CYS A 25 0.784 -2.401 0.014 1.00 0.00 S ATOM 0 H CYS A 25 -0.615 -1.829 -4.141 1.00 0.00 H new ATOM 0 HA CYS A 25 0.299 -0.807 -1.942 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.103 -2.613 -1.497 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.150 -3.775 -1.883 1.00 0.00 H new ATOM 377 N ILE A 26 2.745 -2.882 -2.850 1.00 0.00 N ATOM 378 CA ILE A 26 4.202 -3.150 -3.043 1.00 0.00 C ATOM 379 C ILE A 26 4.910 -3.386 -1.672 1.00 0.00 C ATOM 380 O ILE A 26 4.547 -2.849 -0.620 1.00 0.00 O ATOM 381 CB ILE A 26 4.963 -2.150 -3.995 1.00 0.00 C ATOM 382 CG1 ILE A 26 4.274 -2.052 -5.389 1.00 0.00 C ATOM 383 CG2 ILE A 26 6.475 -2.490 -4.092 1.00 0.00 C ATOM 384 CD1 ILE A 26 4.765 -0.935 -6.321 1.00 0.00 C ATOM 0 H ILE A 26 2.158 -3.673 -3.117 1.00 0.00 H new ATOM 0 HA ILE A 26 4.257 -4.080 -3.609 1.00 0.00 H new ATOM 0 HB ILE A 26 4.902 -1.156 -3.551 1.00 0.00 H new ATOM 0 HG12 ILE A 26 4.404 -3.005 -5.901 1.00 0.00 H new ATOM 0 HG13 ILE A 26 3.204 -1.919 -5.232 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.966 -1.779 -4.757 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.926 -2.431 -3.101 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.596 -3.499 -4.486 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.209 -0.972 -7.258 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.608 0.032 -5.844 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.827 -1.071 -6.524 1.00 0.00 H new ATOM 396 N CYS A 27 5.965 -4.212 -1.755 1.00 0.00 N ATOM 397 CA CYS A 27 6.657 -4.776 -0.595 1.00 0.00 C ATOM 398 C CYS A 27 7.863 -4.013 0.021 1.00 0.00 C ATOM 399 O CYS A 27 8.365 -3.016 -0.504 1.00 0.00 O ATOM 400 CB CYS A 27 6.950 -6.250 -0.916 1.00 0.00 C ATOM 401 SG CYS A 27 5.394 -7.117 -1.013 1.00 0.00 S ATOM 0 H CYS A 27 6.364 -4.509 -2.646 1.00 0.00 H new ATOM 0 HA CYS A 27 5.972 -4.661 0.245 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.492 -6.334 -1.858 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.583 -6.689 -0.145 1.00 0.00 H new ATOM 406 N SER A 28 8.286 -4.538 1.190 1.00 0.00 N ATOM 407 CA SER A 28 9.369 -4.030 2.038 1.00 0.00 C ATOM 408 C SER A 28 10.684 -4.786 1.685 1.00 0.00 C ATOM 409 O SER A 28 10.971 -5.085 0.519 1.00 0.00 O ATOM 410 CB SER A 28 8.718 -4.278 3.433 1.00 0.00 C ATOM 411 OG SER A 28 7.741 -3.286 3.739 1.00 0.00 O ATOM 0 H SER A 28 7.853 -5.374 1.583 1.00 0.00 H new ATOM 0 HA SER A 28 9.695 -2.994 1.944 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.254 -5.264 3.449 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.491 -4.278 4.201 1.00 0.00 H new ATOM 0 HG SER A 28 7.008 -3.694 4.245 1.00 0.00 H new ATOM 417 N ILE A 29 11.487 -5.059 2.715 1.00 0.00 N ATOM 418 CA ILE A 29 12.663 -5.986 2.633 1.00 0.00 C ATOM 419 C ILE A 29 12.293 -7.419 3.135 1.00 0.00 C ATOM 420 O ILE A 29 12.898 -7.992 4.046 1.00 0.00 O ATOM 421 CB ILE A 29 13.966 -5.362 3.250 1.00 0.00 C ATOM 422 CG1 ILE A 29 13.863 -4.623 4.621 1.00 0.00 C ATOM 423 CG2 ILE A 29 14.593 -4.412 2.206 1.00 0.00 C ATOM 424 CD1 ILE A 29 13.417 -5.470 5.820 1.00 0.00 C ATOM 0 H ILE A 29 11.356 -4.652 3.641 1.00 0.00 H new ATOM 0 HA ILE A 29 12.924 -6.120 1.583 1.00 0.00 H new ATOM 0 HB ILE A 29 14.581 -6.230 3.489 1.00 0.00 H new ATOM 0 HG12 ILE A 29 14.837 -4.192 4.851 1.00 0.00 H new ATOM 0 HG13 ILE A 29 13.165 -3.793 4.510 1.00 0.00 H new ATOM 0 HG21 ILE A 29 15.500 -3.968 2.616 1.00 0.00 H new ATOM 0 HG22 ILE A 29 14.839 -4.973 1.305 1.00 0.00 H new ATOM 0 HG23 ILE A 29 13.883 -3.623 1.959 1.00 0.00 H new ATOM 0 HD11 ILE A 29 13.384 -4.847 6.714 1.00 0.00 H new ATOM 0 HD12 ILE A 29 12.426 -5.881 5.627 1.00 0.00 H new ATOM 0 HD13 ILE A 29 14.124 -6.285 5.973 1.00 0.00 H new ATOM 436 N MET A 30 11.298 -7.991 2.441 1.00 0.00 N ATOM 437 CA MET A 30 10.841 -9.397 2.612 1.00 0.00 C ATOM 438 C MET A 30 10.013 -9.920 1.400 1.00 0.00 C ATOM 439 O MET A 30 10.237 -11.057 0.971 1.00 0.00 O ATOM 440 CB MET A 30 10.038 -9.643 3.932 1.00 0.00 C ATOM 441 CG MET A 30 9.997 -11.116 4.380 1.00 0.00 C ATOM 442 SD MET A 30 9.080 -11.254 5.926 1.00 0.00 S ATOM 443 CE MET A 30 9.124 -13.038 6.183 1.00 0.00 C ATOM 0 H MET A 30 10.771 -7.487 1.728 1.00 0.00 H new ATOM 0 HA MET A 30 11.769 -9.965 2.674 1.00 0.00 H new ATOM 0 HB2 MET A 30 10.479 -9.044 4.729 1.00 0.00 H new ATOM 0 HB3 MET A 30 9.017 -9.288 3.794 1.00 0.00 H new ATOM 0 HG2 MET A 30 9.526 -11.727 3.610 1.00 0.00 H new ATOM 0 HG3 MET A 30 11.011 -11.495 4.512 1.00 0.00 H new ATOM 0 HE1 MET A 30 8.596 -13.286 7.104 1.00 0.00 H new ATOM 0 HE2 MET A 30 8.643 -13.539 5.343 1.00 0.00 H new ATOM 0 HE3 MET A 30 10.160 -13.369 6.258 1.00 0.00 H new ATOM 453 N GLY A 31 9.039 -9.137 0.894 1.00 0.00 N ATOM 454 CA GLY A 31 8.002 -9.660 -0.039 1.00 0.00 C ATOM 455 C GLY A 31 6.808 -10.347 0.685 1.00 0.00 C ATOM 456 O GLY A 31 6.311 -11.364 0.198 1.00 0.00 O ATOM 0 H GLY A 31 8.943 -8.145 1.110 1.00 0.00 H new ATOM 0 HA2 GLY A 31 7.624 -8.838 -0.647 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.464 -10.375 -0.720 1.00 0.00 H new ATOM 460 N THR A 32 6.374 -9.793 1.838 1.00 0.00 N ATOM 461 CA THR A 32 5.434 -10.438 2.808 1.00 0.00 C ATOM 462 C THR A 32 4.802 -9.387 3.777 1.00 0.00 C ATOM 463 O THR A 32 3.589 -9.208 3.896 1.00 0.00 O ATOM 464 CB THR A 32 6.147 -11.647 3.524 1.00 0.00 C ATOM 465 OG1 THR A 32 6.275 -12.745 2.628 1.00 0.00 O ATOM 466 CG2 THR A 32 5.516 -12.201 4.812 1.00 0.00 C ATOM 0 H THR A 32 6.669 -8.863 2.136 1.00 0.00 H new ATOM 0 HA THR A 32 4.584 -10.860 2.272 1.00 0.00 H new ATOM 0 HB THR A 32 7.094 -11.200 3.826 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.157 -12.431 1.707 1.00 0.00 H new ATOM 0 HG21 THR A 32 6.119 -13.028 5.186 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.474 -11.413 5.564 1.00 0.00 H new ATOM 0 HG23 THR A 32 4.507 -12.555 4.600 1.00 0.00 H new ATOM 474 N ASN A 33 5.732 -8.762 4.475 1.00 0.00 N ATOM 475 CA ASN A 33 5.615 -7.595 5.375 1.00 0.00 C ATOM 476 C ASN A 33 5.534 -6.216 4.655 1.00 0.00 C ATOM 477 O ASN A 33 6.166 -5.225 5.029 1.00 0.00 O ATOM 478 CB ASN A 33 7.004 -7.701 6.063 1.00 0.00 C ATOM 479 CG ASN A 33 7.196 -8.713 7.218 1.00 0.00 C ATOM 480 OD1 ASN A 33 6.355 -9.566 7.500 1.00 0.00 O ATOM 481 ND2 ASN A 33 8.324 -8.632 7.907 1.00 0.00 N ATOM 0 H ASN A 33 6.699 -9.083 4.431 1.00 0.00 H new ATOM 0 HA ASN A 33 4.715 -7.622 5.989 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.736 -7.940 5.291 1.00 0.00 H new ATOM 0 HB3 ASN A 33 7.257 -6.713 6.447 1.00 0.00 H new ATOM 0 HD21 ASN A 33 8.499 -9.279 8.676 1.00 0.00 H new ATOM 0 HD22 ASN A 33 9.017 -7.923 7.669 1.00 0.00 H new ATOM 488 N CYS A 34 4.697 -6.183 3.632 1.00 0.00 N ATOM 489 CA CYS A 34 4.641 -5.084 2.636 1.00 0.00 C ATOM 490 C CYS A 34 4.081 -3.754 3.245 1.00 0.00 C ATOM 491 O CYS A 34 4.063 -3.591 4.466 1.00 0.00 O ATOM 492 CB CYS A 34 3.983 -5.672 1.363 1.00 0.00 C ATOM 493 SG CYS A 34 4.833 -7.191 0.883 1.00 0.00 S ATOM 0 H CYS A 34 4.019 -6.923 3.452 1.00 0.00 H new ATOM 0 HA CYS A 34 5.622 -4.727 2.322 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.929 -5.877 1.549 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.028 -4.947 0.551 1.00 0.00 H new ATOM 498 N GLU A 35 3.724 -2.750 2.437 1.00 0.00 N ATOM 499 CA GLU A 35 3.288 -1.415 2.957 1.00 0.00 C ATOM 500 C GLU A 35 2.556 -0.653 1.825 1.00 0.00 C ATOM 501 O GLU A 35 3.030 -0.687 0.686 1.00 0.00 O ATOM 502 CB GLU A 35 4.439 -0.557 3.565 1.00 0.00 C ATOM 503 CG GLU A 35 5.682 -0.304 2.680 1.00 0.00 C ATOM 504 CD GLU A 35 6.693 0.630 3.344 1.00 0.00 C ATOM 505 OE1 GLU A 35 6.644 1.857 3.249 1.00 0.00 O ATOM 506 OE2 GLU A 35 7.648 -0.055 4.052 1.00 0.00 O ATOM 0 H GLU A 35 3.723 -2.819 1.419 1.00 0.00 H new ATOM 0 HA GLU A 35 2.612 -1.598 3.792 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.024 0.411 3.848 1.00 0.00 H new ATOM 0 HB3 GLU A 35 4.772 -1.042 4.483 1.00 0.00 H new ATOM 0 HG2 GLU A 35 6.164 -1.256 2.456 1.00 0.00 H new ATOM 0 HG3 GLU A 35 5.366 0.125 1.729 1.00 0.00 H new ATOM 514 N CYS A 36 1.425 0.046 2.097 1.00 0.00 N ATOM 515 CA CYS A 36 0.743 0.890 1.044 1.00 0.00 C ATOM 516 C CYS A 36 1.610 1.924 0.266 1.00 0.00 C ATOM 517 O CYS A 36 1.612 2.082 -0.954 1.00 0.00 O ATOM 518 CB CYS A 36 -0.509 1.616 1.606 1.00 0.00 C ATOM 519 SG CYS A 36 -1.957 0.581 1.695 1.00 0.00 S ATOM 0 H CYS A 36 0.964 0.053 3.007 1.00 0.00 H new ATOM 0 HA CYS A 36 0.477 0.133 0.306 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.282 1.994 2.603 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.729 2.480 0.979 1.00 0.00 H new ATOM 524 N LYS A 37 2.293 2.569 1.175 1.00 0.00 N ATOM 525 CA LYS A 37 3.047 3.841 1.064 1.00 0.00 C ATOM 526 C LYS A 37 2.075 5.056 1.325 1.00 0.00 C ATOM 527 O LYS A 37 0.867 4.819 1.488 1.00 0.00 O ATOM 528 CB LYS A 37 4.044 3.862 -0.143 1.00 0.00 C ATOM 529 CG LYS A 37 5.355 3.093 0.145 1.00 0.00 C ATOM 530 CD LYS A 37 6.197 2.748 -1.103 1.00 0.00 C ATOM 531 CE LYS A 37 5.693 1.546 -1.931 1.00 0.00 C ATOM 532 NZ LYS A 37 5.887 0.256 -1.240 1.00 0.00 N ATOM 0 H LYS A 37 2.356 2.195 2.122 1.00 0.00 H new ATOM 0 HA LYS A 37 3.781 3.953 1.862 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.558 3.427 -1.016 1.00 0.00 H new ATOM 0 HB3 LYS A 37 4.283 4.896 -0.393 1.00 0.00 H new ATOM 0 HG2 LYS A 37 5.966 3.688 0.824 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.109 2.168 0.666 1.00 0.00 H new ATOM 0 HD2 LYS A 37 6.232 3.624 -1.750 1.00 0.00 H new ATOM 0 HD3 LYS A 37 7.220 2.545 -0.786 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.634 1.680 -2.151 1.00 0.00 H new ATOM 0 HE3 LYS A 37 6.216 1.524 -2.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.639 -0.283 -1.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 6.157 0.429 -0.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 5.001 -0.289 -1.267 1.00 0.00 H new