USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=4 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 Set 1.1: A 32 THR OG1 : rot -109:sc= 0.739 USER MOD Set 1.2: A 33 ASN : amide:sc= 0 X(o=0.74,f=0.74) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -160:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 45 N LYS A 3 -12.385 -4.953 -0.288 1.00 0.00 N ATOM 46 CA LYS A 3 -12.483 -3.868 -1.312 1.00 0.00 C ATOM 47 C LYS A 3 -11.537 -2.670 -0.987 1.00 0.00 C ATOM 48 O LYS A 3 -11.939 -1.711 -0.323 1.00 0.00 O ATOM 49 CB LYS A 3 -13.960 -3.477 -1.620 1.00 0.00 C ATOM 50 CG LYS A 3 -14.196 -2.554 -2.841 1.00 0.00 C ATOM 51 CD LYS A 3 -13.752 -3.086 -4.227 1.00 0.00 C ATOM 52 CE LYS A 3 -14.415 -4.388 -4.725 1.00 0.00 C ATOM 53 NZ LYS A 3 -15.856 -4.239 -5.008 1.00 0.00 N ATOM 0 HA LYS A 3 -12.109 -4.265 -2.256 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -14.530 -4.394 -1.771 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -14.373 -2.987 -0.738 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -15.261 -2.327 -2.892 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -13.677 -1.613 -2.658 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -13.941 -2.306 -4.965 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -12.674 -3.244 -4.199 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -13.907 -4.723 -5.629 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -14.278 -5.167 -3.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -16.241 -5.147 -5.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -16.352 -3.947 -4.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -15.992 -3.517 -5.744 1.00 0.00 H new ATOM 66 N CYS A 4 -10.271 -2.787 -1.431 1.00 0.00 N ATOM 67 CA CYS A 4 -9.137 -1.886 -1.078 1.00 0.00 C ATOM 68 C CYS A 4 -8.851 -1.599 0.439 1.00 0.00 C ATOM 69 O CYS A 4 -9.630 -1.928 1.338 1.00 0.00 O ATOM 70 CB CYS A 4 -9.177 -0.622 -1.939 1.00 0.00 C ATOM 71 SG CYS A 4 -10.493 0.511 -1.481 1.00 0.00 S ATOM 0 H CYS A 4 -9.991 -3.534 -2.067 1.00 0.00 H new ATOM 0 HA CYS A 4 -8.254 -2.477 -1.321 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.220 -0.107 -1.860 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.300 -0.907 -2.984 1.00 0.00 H new ATOM 76 N ILE A 5 -7.685 -0.973 0.685 1.00 0.00 N ATOM 77 CA ILE A 5 -7.129 -0.673 2.016 1.00 0.00 C ATOM 78 C ILE A 5 -7.105 0.882 2.102 1.00 0.00 C ATOM 79 O ILE A 5 -6.257 1.526 1.472 1.00 0.00 O ATOM 80 CB ILE A 5 -5.684 -1.293 2.132 1.00 0.00 C ATOM 81 CG1 ILE A 5 -5.585 -2.786 1.683 1.00 0.00 C ATOM 82 CG2 ILE A 5 -5.151 -1.038 3.548 1.00 0.00 C ATOM 83 CD1 ILE A 5 -4.371 -3.630 2.112 1.00 0.00 C ATOM 0 H ILE A 5 -7.080 -0.649 -0.070 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.714 -1.096 2.833 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.038 -0.787 1.414 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.479 -3.295 2.043 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.625 -2.802 0.594 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.151 -1.462 3.642 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.109 0.035 3.733 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.814 -1.506 4.276 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.469 -4.639 1.711 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.458 -3.175 1.729 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -4.325 -3.675 3.200 1.00 0.00 H new ATOM 95 N ALA A 6 -8.004 1.477 2.906 1.00 0.00 N ATOM 96 CA ALA A 6 -7.997 2.946 3.153 1.00 0.00 C ATOM 97 C ALA A 6 -7.165 3.290 4.424 1.00 0.00 C ATOM 98 O ALA A 6 -7.687 3.684 5.472 1.00 0.00 O ATOM 99 CB ALA A 6 -9.452 3.439 3.188 1.00 0.00 C ATOM 0 H ALA A 6 -8.744 0.975 3.397 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.496 3.479 2.345 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.468 4.514 3.368 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.932 3.224 2.233 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.990 2.929 3.987 1.00 0.00 H new ATOM 105 N LYS A 7 -5.841 3.102 4.286 1.00 0.00 N ATOM 106 CA LYS A 7 -4.858 3.190 5.391 1.00 0.00 C ATOM 107 C LYS A 7 -3.496 3.404 4.676 1.00 0.00 C ATOM 108 O LYS A 7 -2.978 2.509 3.998 1.00 0.00 O ATOM 109 CB LYS A 7 -4.963 1.934 6.322 1.00 0.00 C ATOM 110 CG LYS A 7 -3.725 1.415 7.092 1.00 0.00 C ATOM 111 CD LYS A 7 -2.928 2.399 7.966 1.00 0.00 C ATOM 112 CE LYS A 7 -3.715 2.999 9.146 1.00 0.00 C ATOM 113 NZ LYS A 7 -2.878 3.920 9.934 1.00 0.00 N ATOM 0 H LYS A 7 -5.411 2.880 3.388 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.025 4.012 6.087 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.735 2.147 7.062 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.328 1.110 5.709 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.054 0.597 7.733 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.036 0.990 6.361 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.049 1.886 8.357 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.568 3.213 7.336 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.589 3.530 8.770 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.080 2.197 9.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.436 4.308 10.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.057 3.406 10.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.550 4.697 9.326 1.00 0.00 H new ATOM 126 N ASP A 8 -2.913 4.602 4.869 1.00 0.00 N ATOM 127 CA ASP A 8 -1.632 5.013 4.291 1.00 0.00 C ATOM 128 C ASP A 8 -0.458 4.338 5.046 1.00 0.00 C ATOM 129 O ASP A 8 -0.357 4.436 6.274 1.00 0.00 O ATOM 130 CB ASP A 8 -1.615 6.546 4.484 1.00 0.00 C ATOM 131 CG ASP A 8 -2.633 7.404 3.701 1.00 0.00 C ATOM 132 OD1 ASP A 8 -2.991 7.159 2.549 1.00 0.00 O ATOM 133 OD2 ASP A 8 -3.082 8.470 4.436 1.00 0.00 O ATOM 0 H ASP A 8 -3.337 5.327 5.448 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.521 4.726 3.245 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.761 6.747 5.545 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.617 6.900 4.226 1.00 0.00 H new ATOM 139 N TYR A 9 0.427 3.660 4.295 1.00 0.00 N ATOM 140 CA TYR A 9 1.456 2.744 4.837 1.00 0.00 C ATOM 141 C TYR A 9 0.809 1.393 5.339 1.00 0.00 C ATOM 142 O TYR A 9 1.198 0.848 6.378 1.00 0.00 O ATOM 143 CB TYR A 9 2.482 3.311 5.870 1.00 0.00 C ATOM 144 CG TYR A 9 3.113 4.692 5.632 1.00 0.00 C ATOM 145 CD1 TYR A 9 4.204 4.849 4.772 1.00 0.00 C ATOM 146 CD2 TYR A 9 2.625 5.804 6.329 1.00 0.00 C ATOM 147 CE1 TYR A 9 4.799 6.099 4.618 1.00 0.00 C ATOM 148 CE2 TYR A 9 3.216 7.052 6.170 1.00 0.00 C ATOM 149 CZ TYR A 9 4.310 7.199 5.322 1.00 0.00 C ATOM 150 OH TYR A 9 4.873 8.435 5.137 1.00 0.00 O ATOM 0 H TYR A 9 0.451 3.731 3.278 1.00 0.00 H new ATOM 0 HA TYR A 9 2.091 2.565 3.969 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.985 3.342 6.840 1.00 0.00 H new ATOM 0 HB3 TYR A 9 3.296 2.590 5.951 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.586 3.999 4.226 1.00 0.00 H new ATOM 0 HD2 TYR A 9 1.783 5.691 6.995 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.641 6.217 3.952 1.00 0.00 H new ATOM 0 HE2 TYR A 9 2.827 7.906 6.704 1.00 0.00 H new ATOM 0 HH TYR A 9 4.414 9.091 5.702 1.00 0.00 H new ATOM 160 N GLY A 10 -0.197 0.863 4.612 1.00 0.00 N ATOM 161 CA GLY A 10 -0.963 -0.336 5.030 1.00 0.00 C ATOM 162 C GLY A 10 -0.249 -1.615 4.569 1.00 0.00 C ATOM 163 O GLY A 10 0.209 -1.662 3.431 1.00 0.00 O ATOM 0 H GLY A 10 -0.503 1.252 3.720 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.074 -0.345 6.114 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.967 -0.300 4.607 1.00 0.00 H new ATOM 167 N ARG A 11 -0.107 -2.583 5.491 1.00 0.00 N ATOM 168 CA ARG A 11 0.748 -3.803 5.403 1.00 0.00 C ATOM 169 C ARG A 11 0.148 -4.883 4.454 1.00 0.00 C ATOM 170 O ARG A 11 -0.230 -6.016 4.761 1.00 0.00 O ATOM 171 CB ARG A 11 1.029 -4.336 6.845 1.00 0.00 C ATOM 172 CG ARG A 11 2.326 -3.839 7.523 1.00 0.00 C ATOM 173 CD ARG A 11 2.454 -2.315 7.726 1.00 0.00 C ATOM 174 NE ARG A 11 3.795 -1.978 8.299 1.00 0.00 N ATOM 175 CZ ARG A 11 4.440 -0.879 8.344 1.00 0.00 C ATOM 176 NH1 ARG A 11 3.969 0.261 7.851 1.00 0.00 N ATOM 177 NH2 ARG A 11 5.635 -0.874 8.905 1.00 0.00 N ATOM 0 H ARG A 11 -0.613 -2.542 6.376 1.00 0.00 H new ATOM 0 HA ARG A 11 1.702 -3.537 4.947 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.186 -4.063 7.480 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.060 -5.425 6.806 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.409 -4.321 8.497 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.174 -4.177 6.927 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.318 -1.802 6.774 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.667 -1.963 8.393 1.00 0.00 H new ATOM 0 HE ARG A 11 4.278 -2.767 8.729 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.049 0.285 7.410 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.527 1.113 7.913 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.021 -1.736 9.290 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.172 -0.008 8.954 1.00 0.00 H new ATOM 190 N CYS A 12 0.265 -4.404 3.238 1.00 0.00 N ATOM 191 CA CYS A 12 -0.269 -4.995 1.987 1.00 0.00 C ATOM 192 C CYS A 12 0.483 -6.271 1.512 1.00 0.00 C ATOM 193 O CYS A 12 1.349 -6.836 2.188 1.00 0.00 O ATOM 194 CB CYS A 12 -0.223 -3.831 0.983 1.00 0.00 C ATOM 195 SG CYS A 12 1.470 -3.334 0.656 1.00 0.00 S ATOM 0 H CYS A 12 0.766 -3.533 3.061 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.279 -5.382 2.120 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.705 -4.129 0.052 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.785 -2.984 1.376 1.00 0.00 H new ATOM 200 N LYS A 13 0.080 -6.744 0.333 1.00 0.00 N ATOM 201 CA LYS A 13 0.809 -7.799 -0.414 1.00 0.00 C ATOM 202 C LYS A 13 0.537 -7.641 -1.942 1.00 0.00 C ATOM 203 O LYS A 13 -0.401 -6.966 -2.387 1.00 0.00 O ATOM 204 CB LYS A 13 0.508 -9.235 0.118 1.00 0.00 C ATOM 205 CG LYS A 13 -0.963 -9.704 0.107 1.00 0.00 C ATOM 206 CD LYS A 13 -1.107 -11.210 0.391 1.00 0.00 C ATOM 207 CE LYS A 13 -2.541 -11.635 0.749 1.00 0.00 C ATOM 208 NZ LYS A 13 -2.631 -13.088 0.976 1.00 0.00 N ATOM 0 H LYS A 13 -0.760 -6.414 -0.142 1.00 0.00 H new ATOM 0 HA LYS A 13 1.878 -7.665 -0.246 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.091 -9.942 -0.472 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.874 -9.298 1.143 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.525 -9.142 0.853 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.405 -9.477 -0.863 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.779 -11.769 -0.485 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.441 -11.482 1.210 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.866 -11.105 1.644 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.218 -11.348 -0.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.611 -13.342 1.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.343 -13.593 0.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.002 -13.356 1.760 1.00 0.00 H new ATOM 221 N TRP A 14 1.383 -8.310 -2.744 1.00 0.00 N ATOM 222 CA TRP A 14 1.159 -8.472 -4.205 1.00 0.00 C ATOM 223 C TRP A 14 0.506 -9.872 -4.367 1.00 0.00 C ATOM 224 O TRP A 14 1.151 -10.918 -4.232 1.00 0.00 O ATOM 225 CB TRP A 14 2.478 -8.284 -4.998 1.00 0.00 C ATOM 226 CG TRP A 14 2.990 -6.840 -5.202 1.00 0.00 C ATOM 227 CD1 TRP A 14 2.381 -5.603 -4.842 1.00 0.00 C ATOM 228 CD2 TRP A 14 4.166 -6.485 -5.849 1.00 0.00 C ATOM 229 NE1 TRP A 14 3.131 -4.505 -5.293 1.00 0.00 N ATOM 230 CE2 TRP A 14 4.243 -5.070 -5.888 1.00 0.00 C ATOM 231 CE3 TRP A 14 5.206 -7.273 -6.407 1.00 0.00 C ATOM 232 CZ2 TRP A 14 5.363 -4.433 -6.473 1.00 0.00 C ATOM 233 CZ3 TRP A 14 6.300 -6.623 -6.982 1.00 0.00 C ATOM 234 CH2 TRP A 14 6.378 -5.225 -7.013 1.00 0.00 C ATOM 0 H TRP A 14 2.238 -8.754 -2.408 1.00 0.00 H new ATOM 0 HA TRP A 14 0.500 -7.710 -4.621 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.259 -8.849 -4.489 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.346 -8.736 -5.981 1.00 0.00 H new ATOM 0 HD1 TRP A 14 1.456 -5.520 -4.290 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.906 -3.514 -5.202 1.00 0.00 H new ATOM 0 HE3 TRP A 14 5.153 -8.351 -6.387 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 5.431 -3.356 -6.501 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 7.100 -7.209 -7.410 1.00 0.00 H new ATOM 0 HH2 TRP A 14 7.238 -4.751 -7.462 1.00 0.00 H new ATOM 245 N GLY A 15 -0.810 -9.832 -4.609 1.00 0.00 N ATOM 246 CA GLY A 15 -1.711 -11.008 -4.526 1.00 0.00 C ATOM 247 C GLY A 15 -2.720 -10.920 -3.343 1.00 0.00 C ATOM 248 O GLY A 15 -2.973 -11.930 -2.681 1.00 0.00 O ATOM 0 H GLY A 15 -1.294 -8.974 -4.872 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.263 -11.102 -5.461 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.111 -11.911 -4.418 1.00 0.00 H new ATOM 252 N GLY A 16 -3.301 -9.727 -3.116 1.00 0.00 N ATOM 253 CA GLY A 16 -4.203 -9.442 -1.982 1.00 0.00 C ATOM 254 C GLY A 16 -5.282 -8.420 -2.372 1.00 0.00 C ATOM 255 O GLY A 16 -5.752 -8.327 -3.513 1.00 0.00 O ATOM 0 H GLY A 16 -3.155 -8.921 -3.724 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.677 -10.366 -1.650 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.624 -9.060 -1.141 1.00 0.00 H new ATOM 259 N THR A 17 -5.632 -7.625 -1.358 1.00 0.00 N ATOM 260 CA THR A 17 -6.458 -6.390 -1.529 1.00 0.00 C ATOM 261 C THR A 17 -5.585 -5.311 -2.276 1.00 0.00 C ATOM 262 O THR A 17 -4.429 -5.128 -1.871 1.00 0.00 O ATOM 263 CB THR A 17 -7.003 -5.813 -0.176 1.00 0.00 C ATOM 264 OG1 THR A 17 -7.136 -6.792 0.852 1.00 0.00 O ATOM 265 CG2 THR A 17 -8.349 -5.119 -0.315 1.00 0.00 C ATOM 0 H THR A 17 -5.360 -7.804 -0.391 1.00 0.00 H new ATOM 0 HA THR A 17 -7.340 -6.653 -2.113 1.00 0.00 H new ATOM 0 HB THR A 17 -6.239 -5.089 0.106 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.478 -6.367 1.666 1.00 0.00 H new ATOM 0 HG21 THR A 17 -8.667 -4.744 0.658 1.00 0.00 H new ATOM 0 HG22 THR A 17 -8.259 -4.287 -1.013 1.00 0.00 H new ATOM 0 HG23 THR A 17 -9.087 -5.828 -0.689 1.00 0.00 H new ATOM 273 N PRO A 18 -6.039 -4.594 -3.346 1.00 0.00 N ATOM 274 CA PRO A 18 -5.188 -3.627 -4.115 1.00 0.00 C ATOM 275 C PRO A 18 -4.440 -2.456 -3.418 1.00 0.00 C ATOM 276 O PRO A 18 -3.360 -2.027 -3.828 1.00 0.00 O ATOM 277 CB PRO A 18 -6.183 -3.084 -5.172 1.00 0.00 C ATOM 278 CG PRO A 18 -7.519 -3.177 -4.430 1.00 0.00 C ATOM 279 CD PRO A 18 -7.440 -4.565 -3.812 1.00 0.00 C ATOM 0 HA PRO A 18 -4.311 -4.180 -4.451 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.949 -2.060 -5.464 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.179 -3.684 -6.082 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.621 -2.399 -3.674 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.369 -3.079 -5.105 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -8.148 -4.692 -2.993 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -7.648 -5.351 -4.538 1.00 0.00 H new ATOM 287 N CYS A 19 -5.134 -1.983 -2.398 1.00 0.00 N ATOM 288 CA CYS A 19 -4.908 -0.707 -1.679 1.00 0.00 C ATOM 289 C CYS A 19 -5.679 0.428 -2.400 1.00 0.00 C ATOM 290 O CYS A 19 -5.905 0.413 -3.617 1.00 0.00 O ATOM 291 CB CYS A 19 -3.471 -0.301 -1.318 1.00 0.00 C ATOM 292 SG CYS A 19 -2.689 -1.482 -0.220 1.00 0.00 S ATOM 0 H CYS A 19 -5.924 -2.500 -2.013 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.306 -0.896 -0.682 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.881 -0.210 -2.230 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.481 0.681 -0.845 1.00 0.00 H new ATOM 297 N CYS A 20 -6.126 1.396 -1.593 1.00 0.00 N ATOM 298 CA CYS A 20 -7.090 2.435 -2.036 1.00 0.00 C ATOM 299 C CYS A 20 -6.385 3.825 -2.179 1.00 0.00 C ATOM 300 O CYS A 20 -5.212 4.002 -1.826 1.00 0.00 O ATOM 301 CB CYS A 20 -8.276 2.494 -1.037 1.00 0.00 C ATOM 302 SG CYS A 20 -9.812 2.310 -1.956 1.00 0.00 S ATOM 0 H CYS A 20 -5.838 1.490 -0.619 1.00 0.00 H new ATOM 0 HA CYS A 20 -7.478 2.173 -3.020 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.183 1.703 -0.293 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.269 3.441 -0.498 1.00 0.00 H new ATOM 307 N ARG A 21 -7.153 4.829 -2.652 1.00 0.00 N ATOM 308 CA ARG A 21 -6.781 6.282 -2.623 1.00 0.00 C ATOM 309 C ARG A 21 -5.317 6.711 -2.993 1.00 0.00 C ATOM 310 O ARG A 21 -4.629 7.366 -2.202 1.00 0.00 O ATOM 311 CB ARG A 21 -7.310 6.929 -1.300 1.00 0.00 C ATOM 312 CG ARG A 21 -6.744 6.381 0.039 1.00 0.00 C ATOM 313 CD ARG A 21 -7.079 7.267 1.250 1.00 0.00 C ATOM 314 NE ARG A 21 -6.527 6.697 2.504 1.00 0.00 N ATOM 315 CZ ARG A 21 -6.533 7.328 3.696 1.00 0.00 C ATOM 316 NH1 ARG A 21 -7.032 8.547 3.889 1.00 0.00 N ATOM 317 NH2 ARG A 21 -6.012 6.704 4.735 1.00 0.00 N ATOM 0 H ARG A 21 -8.066 4.663 -3.074 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.291 6.697 -3.492 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -7.102 7.998 -1.341 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.394 6.816 -1.279 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.140 5.380 0.210 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -5.661 6.286 -0.044 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -6.675 8.267 1.094 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -8.160 7.370 1.340 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.115 5.765 2.462 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.441 9.060 3.108 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -7.005 8.968 4.818 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.619 5.769 4.624 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.002 7.156 5.649 1.00 0.00 H new ATOM 330 N GLY A 22 -4.844 6.328 -4.197 1.00 0.00 N ATOM 331 CA GLY A 22 -3.434 6.556 -4.613 1.00 0.00 C ATOM 332 C GLY A 22 -2.480 5.570 -3.909 1.00 0.00 C ATOM 333 O GLY A 22 -2.186 5.755 -2.724 1.00 0.00 O ATOM 0 H GLY A 22 -5.413 5.859 -4.902 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.348 6.441 -5.694 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.143 7.580 -4.377 1.00 0.00 H new ATOM 337 N ARG A 23 -2.029 4.525 -4.624 1.00 0.00 N ATOM 338 CA ARG A 23 -1.339 3.374 -3.989 1.00 0.00 C ATOM 339 C ARG A 23 -0.141 2.787 -4.789 1.00 0.00 C ATOM 340 O ARG A 23 0.004 2.956 -6.004 1.00 0.00 O ATOM 341 CB ARG A 23 -2.396 2.281 -3.646 1.00 0.00 C ATOM 342 CG ARG A 23 -2.946 1.383 -4.783 1.00 0.00 C ATOM 343 CD ARG A 23 -3.955 2.057 -5.735 1.00 0.00 C ATOM 344 NE ARG A 23 -4.600 1.080 -6.649 1.00 0.00 N ATOM 345 CZ ARG A 23 -4.099 0.674 -7.832 1.00 0.00 C ATOM 346 NH1 ARG A 23 -2.944 1.104 -8.340 1.00 0.00 N ATOM 347 NH2 ARG A 23 -4.792 -0.207 -8.529 1.00 0.00 N ATOM 0 H ARG A 23 -2.126 4.448 -5.636 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.871 3.755 -3.082 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.959 1.626 -2.892 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.246 2.780 -3.181 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.105 1.018 -5.373 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.423 0.511 -4.335 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.721 2.565 -5.150 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.444 2.820 -6.323 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.494 0.685 -6.358 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.382 1.782 -7.826 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.623 0.755 -9.243 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.678 -0.559 -8.168 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.441 -0.535 -9.429 1.00 0.00 H new ATOM 360 N GLY A 24 0.672 2.034 -4.038 1.00 0.00 N ATOM 361 CA GLY A 24 1.729 1.170 -4.578 1.00 0.00 C ATOM 362 C GLY A 24 2.386 0.476 -3.384 1.00 0.00 C ATOM 363 O GLY A 24 2.932 1.087 -2.460 1.00 0.00 O ATOM 0 H GLY A 24 0.613 2.008 -3.020 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.314 0.438 -5.270 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.460 1.756 -5.135 1.00 0.00 H new ATOM 367 N CYS A 25 2.284 -0.838 -3.473 1.00 0.00 N ATOM 368 CA CYS A 25 2.613 -1.766 -2.363 1.00 0.00 C ATOM 369 C CYS A 25 4.091 -2.253 -2.401 1.00 0.00 C ATOM 370 O CYS A 25 4.371 -3.387 -2.803 1.00 0.00 O ATOM 371 CB CYS A 25 1.571 -2.917 -2.326 1.00 0.00 C ATOM 372 SG CYS A 25 2.010 -4.126 -1.088 1.00 0.00 S ATOM 0 H CYS A 25 1.969 -1.313 -4.319 1.00 0.00 H new ATOM 0 HA CYS A 25 2.541 -1.226 -1.419 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.582 -2.512 -2.111 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.515 -3.395 -3.304 1.00 0.00 H new ATOM 377 N ILE A 26 5.042 -1.438 -1.881 1.00 0.00 N ATOM 378 CA ILE A 26 6.435 -1.885 -1.628 1.00 0.00 C ATOM 379 C ILE A 26 6.396 -2.764 -0.350 1.00 0.00 C ATOM 380 O ILE A 26 5.802 -2.405 0.674 1.00 0.00 O ATOM 381 CB ILE A 26 7.418 -0.711 -1.347 1.00 0.00 C ATOM 382 CG1 ILE A 26 7.540 0.409 -2.422 1.00 0.00 C ATOM 383 CG2 ILE A 26 8.838 -1.219 -0.956 1.00 0.00 C ATOM 384 CD1 ILE A 26 6.294 1.131 -2.960 1.00 0.00 C ATOM 0 H ILE A 26 4.869 -0.465 -1.628 1.00 0.00 H new ATOM 0 HA ILE A 26 6.789 -2.406 -2.517 1.00 0.00 H new ATOM 0 HB ILE A 26 6.931 -0.220 -0.504 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.200 1.174 -2.012 1.00 0.00 H new ATOM 0 HG13 ILE A 26 8.052 -0.027 -3.280 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.491 -0.366 -0.769 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.771 -1.829 -0.055 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.247 -1.817 -1.770 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.595 1.874 -3.699 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.626 0.406 -3.425 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.777 1.626 -2.138 1.00 0.00 H new ATOM 396 N CYS A 27 7.099 -3.886 -0.471 1.00 0.00 N ATOM 397 CA CYS A 27 7.133 -4.937 0.569 1.00 0.00 C ATOM 398 C CYS A 27 8.542 -5.205 1.170 1.00 0.00 C ATOM 399 O CYS A 27 9.546 -4.598 0.780 1.00 0.00 O ATOM 400 CB CYS A 27 6.433 -6.210 0.034 1.00 0.00 C ATOM 401 SG CYS A 27 4.751 -5.849 -0.478 1.00 0.00 S ATOM 0 H CYS A 27 7.666 -4.103 -1.291 1.00 0.00 H new ATOM 0 HA CYS A 27 6.574 -4.568 1.429 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.995 -6.612 -0.809 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.425 -6.978 0.808 1.00 0.00 H new ATOM 406 N SER A 28 8.601 -6.131 2.150 1.00 0.00 N ATOM 407 CA SER A 28 9.828 -6.568 2.827 1.00 0.00 C ATOM 408 C SER A 28 10.614 -7.587 1.946 1.00 0.00 C ATOM 409 O SER A 28 10.578 -7.544 0.709 1.00 0.00 O ATOM 410 CB SER A 28 9.227 -7.103 4.156 1.00 0.00 C ATOM 411 OG SER A 28 8.689 -6.069 4.978 1.00 0.00 O ATOM 0 H SER A 28 7.768 -6.606 2.498 1.00 0.00 H new ATOM 0 HA SER A 28 10.598 -5.818 3.010 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.443 -7.825 3.929 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.000 -7.635 4.710 1.00 0.00 H new ATOM 0 HG SER A 28 8.619 -6.389 5.902 1.00 0.00 H new ATOM 417 N ILE A 29 11.340 -8.498 2.605 1.00 0.00 N ATOM 418 CA ILE A 29 11.969 -9.685 1.943 1.00 0.00 C ATOM 419 C ILE A 29 11.015 -10.923 2.106 1.00 0.00 C ATOM 420 O ILE A 29 11.382 -11.961 2.668 1.00 0.00 O ATOM 421 CB ILE A 29 13.446 -9.936 2.431 1.00 0.00 C ATOM 422 CG1 ILE A 29 14.321 -8.657 2.638 1.00 0.00 C ATOM 423 CG2 ILE A 29 14.160 -10.885 1.437 1.00 0.00 C ATOM 424 CD1 ILE A 29 14.413 -8.183 4.098 1.00 0.00 C ATOM 0 H ILE A 29 11.517 -8.449 3.608 1.00 0.00 H new ATOM 0 HA ILE A 29 12.081 -9.492 0.876 1.00 0.00 H new ATOM 0 HB ILE A 29 13.345 -10.377 3.423 1.00 0.00 H new ATOM 0 HG12 ILE A 29 15.327 -8.856 2.269 1.00 0.00 H new ATOM 0 HG13 ILE A 29 13.912 -7.849 2.031 1.00 0.00 H new ATOM 0 HG21 ILE A 29 15.182 -11.061 1.772 1.00 0.00 H new ATOM 0 HG22 ILE A 29 13.625 -11.834 1.392 1.00 0.00 H new ATOM 0 HG23 ILE A 29 14.176 -10.430 0.447 1.00 0.00 H new ATOM 0 HD11 ILE A 29 15.038 -7.292 4.152 1.00 0.00 H new ATOM 0 HD12 ILE A 29 13.415 -7.950 4.468 1.00 0.00 H new ATOM 0 HD13 ILE A 29 14.852 -8.971 4.710 1.00 0.00 H new ATOM 436 N MET A 30 9.773 -10.776 1.605 1.00 0.00 N ATOM 437 CA MET A 30 8.674 -11.767 1.775 1.00 0.00 C ATOM 438 C MET A 30 7.439 -11.415 0.893 1.00 0.00 C ATOM 439 O MET A 30 6.994 -12.262 0.113 1.00 0.00 O ATOM 440 CB MET A 30 8.255 -11.994 3.266 1.00 0.00 C ATOM 441 CG MET A 30 7.681 -13.385 3.589 1.00 0.00 C ATOM 442 SD MET A 30 6.150 -13.703 2.689 1.00 0.00 S ATOM 443 CE MET A 30 5.706 -15.323 3.344 1.00 0.00 C ATOM 0 H MET A 30 9.494 -9.958 1.063 1.00 0.00 H new ATOM 0 HA MET A 30 9.084 -12.716 1.429 1.00 0.00 H new ATOM 0 HB2 MET A 30 9.125 -11.823 3.900 1.00 0.00 H new ATOM 0 HB3 MET A 30 7.513 -11.243 3.535 1.00 0.00 H new ATOM 0 HG2 MET A 30 8.416 -14.149 3.337 1.00 0.00 H new ATOM 0 HG3 MET A 30 7.496 -13.462 4.660 1.00 0.00 H new ATOM 0 HE1 MET A 30 4.777 -15.659 2.884 1.00 0.00 H new ATOM 0 HE2 MET A 30 6.500 -16.036 3.121 1.00 0.00 H new ATOM 0 HE3 MET A 30 5.572 -15.255 4.424 1.00 0.00 H new ATOM 453 N GLY A 31 6.866 -10.205 1.054 1.00 0.00 N ATOM 454 CA GLY A 31 5.543 -9.851 0.475 1.00 0.00 C ATOM 455 C GLY A 31 4.379 -10.045 1.477 1.00 0.00 C ATOM 456 O GLY A 31 3.420 -10.752 1.158 1.00 0.00 O ATOM 0 H GLY A 31 7.298 -9.448 1.583 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.562 -8.813 0.144 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.362 -10.464 -0.408 1.00 0.00 H new ATOM 460 N THR A 32 4.474 -9.428 2.673 1.00 0.00 N ATOM 461 CA THR A 32 3.563 -9.708 3.826 1.00 0.00 C ATOM 462 C THR A 32 3.456 -8.481 4.774 1.00 0.00 C ATOM 463 O THR A 32 2.470 -7.742 4.832 1.00 0.00 O ATOM 464 CB THR A 32 3.887 -11.048 4.587 1.00 0.00 C ATOM 465 OG1 THR A 32 5.289 -11.242 4.739 1.00 0.00 O ATOM 466 CG2 THR A 32 3.290 -12.322 3.974 1.00 0.00 C ATOM 0 H THR A 32 5.180 -8.721 2.877 1.00 0.00 H new ATOM 0 HA THR A 32 2.574 -9.875 3.399 1.00 0.00 H new ATOM 0 HB THR A 32 3.402 -10.904 5.552 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.582 -11.976 4.160 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.575 -13.184 4.577 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.203 -12.240 3.950 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.667 -12.448 2.959 1.00 0.00 H new ATOM 474 N ASN A 33 4.559 -8.342 5.489 1.00 0.00 N ATOM 475 CA ASN A 33 4.999 -7.209 6.344 1.00 0.00 C ATOM 476 C ASN A 33 5.354 -5.852 5.643 1.00 0.00 C ATOM 477 O ASN A 33 6.188 -5.049 6.070 1.00 0.00 O ATOM 478 CB ASN A 33 6.284 -7.860 6.934 1.00 0.00 C ATOM 479 CG ASN A 33 6.101 -8.789 8.154 1.00 0.00 C ATOM 480 OD1 ASN A 33 5.963 -10.004 8.015 1.00 0.00 O ATOM 481 ND2 ASN A 33 6.097 -8.237 9.358 1.00 0.00 N ATOM 0 H ASN A 33 5.254 -9.089 5.498 1.00 0.00 H new ATOM 0 HA ASN A 33 4.208 -6.879 7.017 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.769 -8.432 6.142 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.970 -7.061 7.216 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.978 -8.821 10.186 1.00 0.00 H new ATOM 0 HD22 ASN A 33 6.213 -7.228 9.457 1.00 0.00 H new ATOM 488 N CYS A 34 4.604 -5.638 4.581 1.00 0.00 N ATOM 489 CA CYS A 34 4.816 -4.609 3.546 1.00 0.00 C ATOM 490 C CYS A 34 4.386 -3.181 3.986 1.00 0.00 C ATOM 491 O CYS A 34 4.440 -2.814 5.163 1.00 0.00 O ATOM 492 CB CYS A 34 3.978 -5.192 2.368 1.00 0.00 C ATOM 493 SG CYS A 34 4.122 -4.437 0.768 1.00 0.00 S ATOM 0 H CYS A 34 3.777 -6.204 4.393 1.00 0.00 H new ATOM 0 HA CYS A 34 5.863 -4.441 3.296 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.242 -6.244 2.263 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.928 -5.155 2.658 1.00 0.00 H new ATOM 498 N GLU A 35 3.979 -2.391 2.988 1.00 0.00 N ATOM 499 CA GLU A 35 3.316 -1.069 3.185 1.00 0.00 C ATOM 500 C GLU A 35 2.800 -0.490 1.833 1.00 0.00 C ATOM 501 O GLU A 35 3.448 -0.646 0.794 1.00 0.00 O ATOM 502 CB GLU A 35 4.174 -0.011 3.949 1.00 0.00 C ATOM 503 CG GLU A 35 5.571 0.322 3.374 1.00 0.00 C ATOM 504 CD GLU A 35 6.367 1.270 4.275 1.00 0.00 C ATOM 505 OE1 GLU A 35 6.592 2.446 3.994 1.00 0.00 O ATOM 506 OE2 GLU A 35 6.803 0.653 5.421 1.00 0.00 O ATOM 0 H GLU A 35 4.095 -2.641 2.006 1.00 0.00 H new ATOM 0 HA GLU A 35 2.468 -1.277 3.838 1.00 0.00 H new ATOM 0 HB2 GLU A 35 3.601 0.915 3.999 1.00 0.00 H new ATOM 0 HB3 GLU A 35 4.306 -0.360 4.973 1.00 0.00 H new ATOM 0 HG2 GLU A 35 6.133 -0.602 3.238 1.00 0.00 H new ATOM 0 HG3 GLU A 35 5.456 0.774 2.389 1.00 0.00 H new ATOM 514 N CYS A 36 1.632 0.191 1.860 1.00 0.00 N ATOM 515 CA CYS A 36 1.015 0.808 0.657 1.00 0.00 C ATOM 516 C CYS A 36 1.250 2.318 0.786 1.00 0.00 C ATOM 517 O CYS A 36 0.511 3.000 1.502 1.00 0.00 O ATOM 518 CB CYS A 36 -0.489 0.494 0.546 1.00 0.00 C ATOM 519 SG CYS A 36 -0.740 -1.083 -0.259 1.00 0.00 S ATOM 0 H CYS A 36 1.089 0.330 2.713 1.00 0.00 H new ATOM 0 HA CYS A 36 1.465 0.404 -0.250 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.938 0.478 1.539 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.990 1.281 -0.017 1.00 0.00 H new ATOM 524 N LYS A 37 2.282 2.830 0.095 1.00 0.00 N ATOM 525 CA LYS A 37 2.785 4.214 0.302 1.00 0.00 C ATOM 526 C LYS A 37 1.661 5.302 0.138 1.00 0.00 C ATOM 527 O LYS A 37 0.918 5.196 -0.844 1.00 0.00 O ATOM 528 CB LYS A 37 3.996 4.439 -0.646 1.00 0.00 C ATOM 529 CG LYS A 37 5.104 5.374 -0.110 1.00 0.00 C ATOM 530 CD LYS A 37 5.991 4.804 1.026 1.00 0.00 C ATOM 531 CE LYS A 37 6.864 3.574 0.689 1.00 0.00 C ATOM 532 NZ LYS A 37 7.897 3.845 -0.329 1.00 0.00 N ATOM 0 H LYS A 37 2.792 2.309 -0.618 1.00 0.00 H new ATOM 0 HA LYS A 37 3.116 4.328 1.334 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.442 3.470 -0.872 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.626 4.847 -1.587 1.00 0.00 H new ATOM 0 HG2 LYS A 37 5.750 5.652 -0.943 1.00 0.00 H new ATOM 0 HG3 LYS A 37 4.635 6.290 0.249 1.00 0.00 H new ATOM 0 HD2 LYS A 37 6.649 5.601 1.373 1.00 0.00 H new ATOM 0 HD3 LYS A 37 5.342 4.540 1.861 1.00 0.00 H new ATOM 0 HE2 LYS A 37 7.347 3.221 1.600 1.00 0.00 H new ATOM 0 HE3 LYS A 37 6.221 2.768 0.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 8.445 2.979 -0.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.442 4.154 -1.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 8.533 4.593 0.013 1.00 0.00 H new