USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 232 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 7 GLN : amide:sc= -0.124 X(o=-0.12,f=-0.59) USER MOD Single : A 11 SER OG : rot -112:sc= -0.973 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN :FLIP amide:sc= 0.996 F(o=-0.62,f=1) USER MOD Single : A 36 ASN : amide:sc= 0.47 K(o=0.47,f=-7.5!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 -9.862 2.942 4.874 1.00 1.00 N ATOM 14 CA CYS A 2 -8.694 2.201 4.413 1.00 1.00 C ATOM 15 C CYS A 2 -8.555 2.292 2.898 1.00 1.00 C ATOM 16 O CYS A 2 -9.490 2.685 2.200 1.00 1.00 O ATOM 17 CB CYS A 2 -8.791 0.736 4.845 1.00 1.00 C ATOM 18 SG CYS A 2 -10.144 -0.188 4.047 1.00 1.00 S ATOM 0 HA CYS A 2 -7.808 2.647 4.866 1.00 1.00 H new ATOM 0 HB2 CYS A 2 -7.846 0.240 4.623 1.00 1.00 H new ATOM 0 HB3 CYS A 2 -8.926 0.695 5.926 1.00 1.00 H new ATOM 23 N VAL A 3 -7.379 1.931 2.396 1.00 1.00 N ATOM 24 CA VAL A 3 -7.113 1.976 0.962 1.00 1.00 C ATOM 25 C VAL A 3 -7.434 0.641 0.294 1.00 1.00 C ATOM 26 O VAL A 3 -7.214 -0.423 0.872 1.00 1.00 O ATOM 27 CB VAL A 3 -5.645 2.345 0.675 1.00 1.00 C ATOM 28 CG1 VAL A 3 -5.327 3.733 1.212 1.00 1.00 C ATOM 29 CG2 VAL A 3 -4.703 1.307 1.268 1.00 1.00 C ATOM 0 H VAL A 3 -6.595 1.604 2.960 1.00 1.00 H new ATOM 0 HA VAL A 3 -7.762 2.747 0.546 1.00 1.00 H new ATOM 0 HB VAL A 3 -5.500 2.356 -0.405 1.00 1.00 H new ATOM 0 HG11 VAL A 3 -4.286 3.976 1.000 1.00 1.00 H new ATOM 0 HG12 VAL A 3 -5.975 4.466 0.732 1.00 1.00 H new ATOM 0 HG13 VAL A 3 -5.492 3.753 2.289 1.00 1.00 H new ATOM 0 HG21 VAL A 3 -3.672 1.587 1.054 1.00 1.00 H new ATOM 0 HG22 VAL A 3 -4.849 1.258 2.347 1.00 1.00 H new ATOM 0 HG23 VAL A 3 -4.913 0.332 0.829 1.00 1.00 H new ATOM 39 N GLY A 4 -7.957 0.710 -0.926 1.00 1.00 N ATOM 40 CA GLY A 4 -8.305 -0.496 -1.657 1.00 1.00 C ATOM 41 C GLY A 4 -7.093 -1.330 -2.024 1.00 1.00 C ATOM 42 O GLY A 4 -6.028 -1.189 -1.423 1.00 1.00 O ATOM 0 H GLY A 4 -8.146 1.581 -1.423 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -8.985 -1.097 -1.054 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -8.841 -0.223 -2.566 1.00 1.00 H new ATOM 46 N ASP A 5 -7.259 -2.205 -3.012 1.00 1.00 N ATOM 47 CA ASP A 5 -6.175 -3.072 -3.460 1.00 1.00 C ATOM 48 C ASP A 5 -5.341 -2.393 -4.543 1.00 1.00 C ATOM 49 O ASP A 5 -5.876 -1.897 -5.534 1.00 1.00 O ATOM 50 CB ASP A 5 -6.737 -4.395 -3.984 1.00 1.00 C ATOM 51 CG ASP A 5 -6.686 -5.496 -2.944 1.00 1.00 C ATOM 52 OD1 ASP A 5 -6.868 -5.191 -1.746 1.00 1.00 O ATOM 53 OD2 ASP A 5 -6.464 -6.664 -3.327 1.00 1.00 O ATOM 0 H ASP A 5 -8.136 -2.332 -3.518 1.00 1.00 H new ATOM 0 HA ASP A 5 -5.528 -3.272 -2.606 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -7.769 -4.248 -4.303 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -6.172 -4.703 -4.864 1.00 1.00 H new ATOM 58 N GLY A 6 -4.026 -2.376 -4.344 1.00 1.00 N ATOM 59 CA GLY A 6 -3.134 -1.757 -5.307 1.00 1.00 C ATOM 60 C GLY A 6 -2.986 -0.260 -5.098 1.00 1.00 C ATOM 61 O GLY A 6 -2.159 0.383 -5.744 1.00 1.00 O ATOM 0 H GLY A 6 -3.562 -2.781 -3.531 1.00 1.00 H new ATOM 0 HA2 GLY A 6 -2.153 -2.227 -5.240 1.00 1.00 H new ATOM 0 HA3 GLY A 6 -3.509 -1.943 -6.314 1.00 1.00 H new ATOM 65 N GLN A 7 -3.788 0.298 -4.194 1.00 1.00 N ATOM 66 CA GLN A 7 -3.739 1.728 -3.906 1.00 1.00 C ATOM 67 C GLN A 7 -2.462 2.095 -3.159 1.00 1.00 C ATOM 68 O GLN A 7 -2.112 1.459 -2.165 1.00 1.00 O ATOM 69 CB GLN A 7 -4.961 2.145 -3.085 1.00 1.00 C ATOM 70 CG GLN A 7 -5.015 3.635 -2.788 1.00 1.00 C ATOM 71 CD GLN A 7 -5.912 4.389 -3.749 1.00 1.00 C ATOM 72 OE1 GLN A 7 -7.007 3.935 -4.080 1.00 1.00 O ATOM 73 NE2 GLN A 7 -5.450 5.548 -4.204 1.00 1.00 N ATOM 0 H GLN A 7 -4.479 -0.218 -3.649 1.00 1.00 H new ATOM 0 HA GLN A 7 -3.745 2.262 -4.856 1.00 1.00 H new ATOM 0 HB2 GLN A 7 -5.865 1.857 -3.622 1.00 1.00 H new ATOM 0 HB3 GLN A 7 -4.961 1.595 -2.144 1.00 1.00 H new ATOM 0 HG2 GLN A 7 -5.372 3.786 -1.769 1.00 1.00 H new ATOM 0 HG3 GLN A 7 -4.008 4.048 -2.837 1.00 1.00 H new ATOM 0 HE21 GLN A 7 -4.536 5.886 -3.903 1.00 1.00 H new ATOM 0 HE22 GLN A 7 -6.009 6.100 -4.855 1.00 1.00 H new ATOM 82 N ARG A 8 -1.771 3.129 -3.632 1.00 1.00 N ATOM 83 CA ARG A 8 -0.542 3.572 -2.987 1.00 1.00 C ATOM 84 C ARG A 8 -0.846 4.214 -1.638 1.00 1.00 C ATOM 85 O ARG A 8 -1.851 4.909 -1.484 1.00 1.00 O ATOM 86 CB ARG A 8 0.216 4.572 -3.864 1.00 1.00 C ATOM 87 CG ARG A 8 1.244 3.946 -4.781 1.00 1.00 C ATOM 88 CD ARG A 8 2.264 4.961 -5.165 1.00 1.00 C ATOM 89 NE ARG A 8 1.636 6.186 -5.660 1.00 1.00 N ATOM 90 CZ ARG A 8 1.315 6.396 -6.936 1.00 1.00 C ATOM 91 NH1 ARG A 8 1.580 5.479 -7.859 1.00 1.00 N ATOM 92 NH2 ARG A 8 0.727 7.530 -7.292 1.00 1.00 N ATOM 0 H ARG A 8 -2.040 3.671 -4.453 1.00 1.00 H new ATOM 0 HA ARG A 8 0.084 2.692 -2.838 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -0.503 5.125 -4.468 1.00 1.00 H new ATOM 0 HB3 ARG A 8 0.715 5.296 -3.220 1.00 1.00 H new ATOM 0 HG2 ARG A 8 1.725 3.105 -4.282 1.00 1.00 H new ATOM 0 HG3 ARG A 8 0.757 3.552 -5.673 1.00 1.00 H new ATOM 0 HD2 ARG A 8 2.891 5.194 -4.304 1.00 1.00 H new ATOM 0 HD3 ARG A 8 2.918 4.549 -5.933 1.00 1.00 H new ATOM 0 HE ARG A 8 1.431 6.925 -4.987 1.00 1.00 H new ATOM 0 HH11 ARG A 8 2.033 4.605 -7.594 1.00 1.00 H new ATOM 0 HH12 ARG A 8 1.330 5.649 -8.833 1.00 1.00 H new ATOM 0 HH21 ARG A 8 0.521 8.240 -6.589 1.00 1.00 H new ATOM 0 HH22 ARG A 8 0.481 7.692 -8.268 1.00 1.00 H new ATOM 106 N CYS A 9 0.031 3.990 -0.666 1.00 1.00 N ATOM 107 CA CYS A 9 -0.146 4.563 0.662 1.00 1.00 C ATOM 108 C CYS A 9 0.156 6.058 0.636 1.00 1.00 C ATOM 109 O CYS A 9 0.947 6.523 -0.186 1.00 1.00 O ATOM 110 CB CYS A 9 0.760 3.856 1.675 1.00 1.00 C ATOM 111 SG CYS A 9 0.183 2.195 2.158 1.00 1.00 S ATOM 0 H CYS A 9 0.869 3.418 -0.772 1.00 1.00 H new ATOM 0 HA CYS A 9 -1.183 4.420 0.966 1.00 1.00 H new ATOM 0 HB2 CYS A 9 1.762 3.773 1.254 1.00 1.00 H new ATOM 0 HB3 CYS A 9 0.840 4.475 2.569 1.00 1.00 H new ATOM 116 N ALA A 10 -0.481 6.810 1.531 1.00 1.00 N ATOM 117 CA ALA A 10 -0.281 8.257 1.601 1.00 1.00 C ATOM 118 C ALA A 10 1.200 8.619 1.518 1.00 1.00 C ATOM 119 O ALA A 10 2.054 7.865 1.981 1.00 1.00 O ATOM 120 CB ALA A 10 -0.890 8.814 2.879 1.00 1.00 C ATOM 0 H ALA A 10 -1.140 6.442 2.218 1.00 1.00 H new ATOM 0 HA ALA A 10 -0.784 8.706 0.744 1.00 1.00 H new ATOM 0 HB1 ALA A 10 -0.733 9.892 2.917 1.00 1.00 H new ATOM 0 HB2 ALA A 10 -1.959 8.602 2.895 1.00 1.00 H new ATOM 0 HB3 ALA A 10 -0.415 8.348 3.742 1.00 1.00 H new ATOM 126 N SER A 11 1.488 9.782 0.928 1.00 1.00 N ATOM 127 CA SER A 11 2.856 10.271 0.774 1.00 1.00 C ATOM 128 C SER A 11 3.846 9.134 0.495 1.00 1.00 C ATOM 129 O SER A 11 4.090 8.788 -0.661 1.00 1.00 O ATOM 130 CB SER A 11 3.250 11.060 2.017 1.00 1.00 C ATOM 131 OG SER A 11 4.639 10.968 2.282 1.00 1.00 O ATOM 0 H SER A 11 0.780 10.408 0.545 1.00 1.00 H new ATOM 0 HA SER A 11 2.894 10.928 -0.095 1.00 1.00 H new ATOM 0 HB2 SER A 11 2.974 12.106 1.886 1.00 1.00 H new ATOM 0 HB3 SER A 11 2.691 10.688 2.876 1.00 1.00 H new ATOM 0 HG SER A 11 4.782 10.451 3.102 1.00 1.00 H new ATOM 137 N TRP A 12 4.406 8.551 1.553 1.00 1.00 N ATOM 138 CA TRP A 12 5.356 7.453 1.404 1.00 1.00 C ATOM 139 C TRP A 12 4.906 6.232 2.203 1.00 1.00 C ATOM 140 O TRP A 12 5.108 5.094 1.780 1.00 1.00 O ATOM 141 CB TRP A 12 6.763 7.878 1.847 1.00 1.00 C ATOM 142 CG TRP A 12 6.783 9.050 2.783 1.00 1.00 C ATOM 143 CD1 TRP A 12 6.206 9.125 4.019 1.00 1.00 C ATOM 144 CD2 TRP A 12 7.415 10.315 2.557 1.00 1.00 C ATOM 145 NE1 TRP A 12 6.441 10.360 4.574 1.00 1.00 N ATOM 146 CE2 TRP A 12 7.181 11.108 3.696 1.00 1.00 C ATOM 147 CE3 TRP A 12 8.157 10.854 1.502 1.00 1.00 C ATOM 148 CZ2 TRP A 12 7.662 12.410 3.809 1.00 1.00 C ATOM 149 CZ3 TRP A 12 8.634 12.146 1.615 1.00 1.00 C ATOM 150 CH2 TRP A 12 8.386 12.912 2.761 1.00 1.00 C ATOM 0 H TRP A 12 4.219 8.820 2.519 1.00 1.00 H new ATOM 0 HA TRP A 12 5.390 7.188 0.347 1.00 1.00 H new ATOM 0 HB2 TRP A 12 7.251 7.032 2.331 1.00 1.00 H new ATOM 0 HB3 TRP A 12 7.352 8.123 0.963 1.00 1.00 H new ATOM 0 HD1 TRP A 12 5.647 8.330 4.491 1.00 1.00 H new ATOM 0 HE1 TRP A 12 6.117 10.670 5.490 1.00 1.00 H new ATOM 0 HE3 TRP A 12 8.354 10.271 0.614 1.00 1.00 H new ATOM 0 HZ2 TRP A 12 7.471 13.002 4.692 1.00 1.00 H new ATOM 0 HZ3 TRP A 12 9.208 12.572 0.806 1.00 1.00 H new ATOM 0 HH2 TRP A 12 8.773 13.918 2.819 1.00 1.00 H new ATOM 161 N SER A 13 4.293 6.474 3.358 1.00 1.00 N ATOM 162 CA SER A 13 3.813 5.393 4.212 1.00 1.00 C ATOM 163 C SER A 13 3.160 5.951 5.474 1.00 1.00 C ATOM 164 O SER A 13 3.704 5.833 6.572 1.00 1.00 O ATOM 165 CB SER A 13 4.965 4.458 4.588 1.00 1.00 C ATOM 166 OG SER A 13 6.154 5.188 4.841 1.00 1.00 O ATOM 0 H SER A 13 4.117 7.410 3.724 1.00 1.00 H new ATOM 0 HA SER A 13 3.066 4.827 3.656 1.00 1.00 H new ATOM 0 HB2 SER A 13 4.695 3.880 5.472 1.00 1.00 H new ATOM 0 HB3 SER A 13 5.137 3.745 3.781 1.00 1.00 H new ATOM 0 HG SER A 13 6.874 4.568 5.080 1.00 1.00 H new ATOM 172 N GLY A 14 1.992 6.562 5.308 1.00 1.00 N ATOM 173 CA GLY A 14 1.284 7.132 6.439 1.00 1.00 C ATOM 174 C GLY A 14 0.223 6.203 6.992 1.00 1.00 C ATOM 175 O GLY A 14 0.460 5.503 7.976 1.00 1.00 O ATOM 0 H GLY A 14 1.523 6.673 4.409 1.00 1.00 H new ATOM 0 HA2 GLY A 14 1.998 7.371 7.227 1.00 1.00 H new ATOM 0 HA3 GLY A 14 0.818 8.070 6.136 1.00 1.00 H new ATOM 179 N PRO A 15 -0.971 6.180 6.379 1.00 1.00 N ATOM 180 CA PRO A 15 -2.069 5.327 6.832 1.00 1.00 C ATOM 181 C PRO A 15 -1.805 3.850 6.562 1.00 1.00 C ATOM 182 O PRO A 15 -0.900 3.498 5.806 1.00 1.00 O ATOM 183 CB PRO A 15 -3.264 5.818 6.013 1.00 1.00 C ATOM 184 CG PRO A 15 -2.664 6.401 4.781 1.00 1.00 C ATOM 185 CD PRO A 15 -1.344 6.987 5.202 1.00 1.00 C ATOM 0 HA PRO A 15 -2.220 5.395 7.909 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -3.943 5.000 5.774 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -3.842 6.561 6.562 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -2.526 5.638 4.015 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -3.313 7.166 4.355 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -0.599 6.910 4.410 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -1.435 8.044 5.452 1.00 1.00 H new ATOM 193 N TYR A 16 -2.601 2.988 7.187 1.00 1.00 N ATOM 194 CA TYR A 16 -2.453 1.548 7.016 1.00 1.00 C ATOM 195 C TYR A 16 -3.389 1.030 5.928 1.00 1.00 C ATOM 196 O TYR A 16 -4.065 1.807 5.253 1.00 1.00 O ATOM 197 CB TYR A 16 -2.734 0.822 8.334 1.00 1.00 C ATOM 198 CG TYR A 16 -2.176 1.531 9.549 1.00 1.00 C ATOM 199 CD1 TYR A 16 -2.899 2.534 10.183 1.00 1.00 C ATOM 200 CD2 TYR A 16 -0.928 1.197 10.062 1.00 1.00 C ATOM 201 CE1 TYR A 16 -2.394 3.185 11.292 1.00 1.00 C ATOM 202 CE2 TYR A 16 -0.417 1.844 11.172 1.00 1.00 C ATOM 203 CZ TYR A 16 -1.154 2.837 11.783 1.00 1.00 C ATOM 204 OH TYR A 16 -0.648 3.483 12.888 1.00 1.00 O ATOM 0 H TYR A 16 -3.355 3.262 7.817 1.00 1.00 H new ATOM 0 HA TYR A 16 -1.425 1.349 6.713 1.00 1.00 H new ATOM 0 HB2 TYR A 16 -3.811 0.708 8.453 1.00 1.00 H new ATOM 0 HB3 TYR A 16 -2.311 -0.181 8.283 1.00 1.00 H new ATOM 0 HD1 TYR A 16 -3.872 2.809 9.803 1.00 1.00 H new ATOM 0 HD2 TYR A 16 -0.348 0.420 9.586 1.00 1.00 H new ATOM 0 HE1 TYR A 16 -2.968 3.963 11.772 1.00 1.00 H new ATOM 0 HE2 TYR A 16 0.554 1.573 11.559 1.00 1.00 H new ATOM 0 HH TYR A 16 0.235 3.118 13.105 1.00 1.00 H new ATOM 214 N CYS A 17 -3.422 -0.288 5.764 1.00 1.00 N ATOM 215 CA CYS A 17 -4.274 -0.913 4.759 1.00 1.00 C ATOM 216 C CYS A 17 -5.538 -1.477 5.395 1.00 1.00 C ATOM 217 O CYS A 17 -5.636 -1.592 6.617 1.00 1.00 O ATOM 218 CB CYS A 17 -3.507 -2.022 4.033 1.00 1.00 C ATOM 219 SG CYS A 17 -3.425 -1.809 2.225 1.00 1.00 S ATOM 0 H CYS A 17 -2.868 -0.944 6.314 1.00 1.00 H new ATOM 0 HA CYS A 17 -4.566 -0.152 4.036 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -2.493 -2.067 4.429 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -3.978 -2.980 4.254 1.00 1.00 H new ATOM 224 N CYS A 18 -6.506 -1.825 4.554 1.00 1.00 N ATOM 225 CA CYS A 18 -7.771 -2.375 5.020 1.00 1.00 C ATOM 226 C CYS A 18 -7.545 -3.562 5.949 1.00 1.00 C ATOM 227 O CYS A 18 -6.410 -3.912 6.271 1.00 1.00 O ATOM 228 CB CYS A 18 -8.630 -2.808 3.829 1.00 1.00 C ATOM 229 SG CYS A 18 -9.182 -1.434 2.767 1.00 1.00 S ATOM 0 H CYS A 18 -6.436 -1.735 3.540 1.00 1.00 H new ATOM 0 HA CYS A 18 -8.291 -1.595 5.577 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -8.062 -3.515 3.224 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -9.506 -3.339 4.201 1.00 1.00 H new ATOM 234 N ASP A 19 -8.640 -4.174 6.371 1.00 1.00 N ATOM 235 CA ASP A 19 -8.581 -5.325 7.263 1.00 1.00 C ATOM 236 C ASP A 19 -8.154 -6.578 6.506 1.00 1.00 C ATOM 237 O ASP A 19 -8.990 -7.378 6.086 1.00 1.00 O ATOM 238 CB ASP A 19 -9.942 -5.552 7.924 1.00 1.00 C ATOM 239 CG ASP A 19 -9.822 -6.207 9.286 1.00 1.00 C ATOM 240 OD1 ASP A 19 -9.641 -5.476 10.283 1.00 1.00 O ATOM 241 OD2 ASP A 19 -9.910 -7.451 9.356 1.00 1.00 O ATOM 0 H ASP A 19 -9.585 -3.893 6.110 1.00 1.00 H new ATOM 0 HA ASP A 19 -7.839 -5.119 8.035 1.00 1.00 H new ATOM 0 HB2 ASP A 19 -10.456 -4.597 8.028 1.00 1.00 H new ATOM 0 HB3 ASP A 19 -10.557 -6.177 7.277 1.00 1.00 H new ATOM 246 N GLY A 20 -6.847 -6.741 6.337 1.00 1.00 N ATOM 247 CA GLY A 20 -6.329 -7.899 5.631 1.00 1.00 C ATOM 248 C GLY A 20 -5.251 -7.537 4.627 1.00 1.00 C ATOM 249 O GLY A 20 -4.404 -8.365 4.294 1.00 1.00 O ATOM 0 H GLY A 20 -6.136 -6.092 6.676 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -5.924 -8.609 6.353 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -7.147 -8.401 5.115 1.00 1.00 H new ATOM 253 N TYR A 21 -5.283 -6.299 4.142 1.00 1.00 N ATOM 254 CA TYR A 21 -4.301 -5.837 3.168 1.00 1.00 C ATOM 255 C TYR A 21 -3.059 -5.287 3.865 1.00 1.00 C ATOM 256 O TYR A 21 -3.047 -5.105 5.082 1.00 1.00 O ATOM 257 CB TYR A 21 -4.907 -4.758 2.265 1.00 1.00 C ATOM 258 CG TYR A 21 -6.254 -5.123 1.669 1.00 1.00 C ATOM 259 CD1 TYR A 21 -6.741 -6.425 1.718 1.00 1.00 C ATOM 260 CD2 TYR A 21 -7.039 -4.156 1.052 1.00 1.00 C ATOM 261 CE1 TYR A 21 -7.967 -6.751 1.171 1.00 1.00 C ATOM 262 CE2 TYR A 21 -8.266 -4.474 0.503 1.00 1.00 C ATOM 263 CZ TYR A 21 -8.726 -5.773 0.565 1.00 1.00 C ATOM 264 OH TYR A 21 -9.947 -6.094 0.018 1.00 1.00 O ATOM 0 H TYR A 21 -5.977 -5.600 4.407 1.00 1.00 H new ATOM 0 HA TYR A 21 -4.009 -6.691 2.557 1.00 1.00 H new ATOM 0 HB2 TYR A 21 -5.015 -3.839 2.840 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -4.210 -4.546 1.454 1.00 1.00 H new ATOM 0 HD1 TYR A 21 -6.150 -7.195 2.192 1.00 1.00 H new ATOM 0 HD2 TYR A 21 -6.683 -3.138 1.001 1.00 1.00 H new ATOM 0 HE1 TYR A 21 -8.329 -7.767 1.218 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -8.862 -3.709 0.028 1.00 1.00 H new ATOM 0 HH TYR A 21 -10.354 -5.291 -0.369 1.00 1.00 H new ATOM 274 N TYR A 22 -2.019 -5.017 3.081 1.00 1.00 N ATOM 275 CA TYR A 22 -0.771 -4.481 3.611 1.00 1.00 C ATOM 276 C TYR A 22 -0.220 -3.397 2.693 1.00 1.00 C ATOM 277 O TYR A 22 -0.789 -3.115 1.636 1.00 1.00 O ATOM 278 CB TYR A 22 0.271 -5.591 3.770 1.00 1.00 C ATOM 279 CG TYR A 22 -0.193 -6.760 4.611 1.00 1.00 C ATOM 280 CD1 TYR A 22 -0.876 -6.554 5.803 1.00 1.00 C ATOM 281 CD2 TYR A 22 0.059 -8.067 4.216 1.00 1.00 C ATOM 282 CE1 TYR A 22 -1.296 -7.619 6.577 1.00 1.00 C ATOM 283 CE2 TYR A 22 -0.357 -9.137 4.984 1.00 1.00 C ATOM 284 CZ TYR A 22 -1.035 -8.908 6.163 1.00 1.00 C ATOM 285 OH TYR A 22 -1.451 -9.971 6.932 1.00 1.00 O ATOM 0 H TYR A 22 -2.017 -5.162 2.071 1.00 1.00 H new ATOM 0 HA TYR A 22 -0.982 -4.048 4.589 1.00 1.00 H new ATOM 0 HB2 TYR A 22 0.550 -5.957 2.782 1.00 1.00 H new ATOM 0 HB3 TYR A 22 1.170 -5.169 4.219 1.00 1.00 H new ATOM 0 HD1 TYR A 22 -1.082 -5.546 6.130 1.00 1.00 H new ATOM 0 HD2 TYR A 22 0.589 -8.250 3.293 1.00 1.00 H new ATOM 0 HE1 TYR A 22 -1.826 -7.443 7.501 1.00 1.00 H new ATOM 0 HE2 TYR A 22 -0.152 -10.148 4.663 1.00 1.00 H new ATOM 0 HH TYR A 22 -1.189 -10.810 6.499 1.00 1.00 H new ATOM 295 N CYS A 23 0.895 -2.800 3.101 1.00 1.00 N ATOM 296 CA CYS A 23 1.533 -1.749 2.317 1.00 1.00 C ATOM 297 C CYS A 23 2.989 -2.100 2.019 1.00 1.00 C ATOM 298 O CYS A 23 3.829 -2.120 2.919 1.00 1.00 O ATOM 299 CB CYS A 23 1.459 -0.411 3.059 1.00 1.00 C ATOM 300 SG CYS A 23 1.848 1.039 2.024 1.00 1.00 S ATOM 0 H CYS A 23 1.376 -3.027 3.971 1.00 1.00 H new ATOM 0 HA CYS A 23 0.998 -1.661 1.371 1.00 1.00 H new ATOM 0 HB2 CYS A 23 0.457 -0.291 3.471 1.00 1.00 H new ATOM 0 HB3 CYS A 23 2.149 -0.437 3.902 1.00 1.00 H new ATOM 305 N SER A 24 3.281 -2.377 0.751 1.00 1.00 N ATOM 306 CA SER A 24 4.633 -2.726 0.335 1.00 1.00 C ATOM 307 C SER A 24 5.334 -1.522 -0.285 1.00 1.00 C ATOM 308 O SER A 24 4.716 -0.482 -0.511 1.00 1.00 O ATOM 309 CB SER A 24 4.595 -3.883 -0.666 1.00 1.00 C ATOM 310 OG SER A 24 4.937 -5.108 -0.041 1.00 1.00 O ATOM 0 H SER A 24 2.597 -2.366 -0.006 1.00 1.00 H new ATOM 0 HA SER A 24 5.194 -3.037 1.217 1.00 1.00 H new ATOM 0 HB2 SER A 24 3.599 -3.959 -1.102 1.00 1.00 H new ATOM 0 HB3 SER A 24 5.286 -3.683 -1.485 1.00 1.00 H new ATOM 0 HG SER A 24 4.904 -5.832 -0.700 1.00 1.00 H new ATOM 316 N CYS A 25 6.627 -1.667 -0.555 1.00 1.00 N ATOM 317 CA CYS A 25 7.408 -0.586 -1.147 1.00 1.00 C ATOM 318 C CYS A 25 8.497 -1.142 -2.059 1.00 1.00 C ATOM 319 O CYS A 25 9.687 -1.047 -1.754 1.00 1.00 O ATOM 320 CB CYS A 25 8.033 0.284 -0.052 1.00 1.00 C ATOM 321 SG CYS A 25 6.918 0.645 1.346 1.00 1.00 S ATOM 0 H CYS A 25 7.156 -2.520 -0.374 1.00 1.00 H new ATOM 0 HA CYS A 25 6.736 0.029 -1.745 1.00 1.00 H new ATOM 0 HB2 CYS A 25 8.924 -0.215 0.328 1.00 1.00 H new ATOM 0 HB3 CYS A 25 8.359 1.225 -0.494 1.00 1.00 H new ATOM 326 N ARG A 26 8.081 -1.725 -3.178 1.00 1.00 N ATOM 327 CA ARG A 26 9.018 -2.300 -4.137 1.00 1.00 C ATOM 328 C ARG A 26 10.007 -1.250 -4.635 1.00 1.00 C ATOM 329 O ARG A 26 10.059 -0.135 -4.117 1.00 1.00 O ATOM 330 CB ARG A 26 8.258 -2.905 -5.320 1.00 1.00 C ATOM 331 CG ARG A 26 8.860 -4.205 -5.830 1.00 1.00 C ATOM 332 CD ARG A 26 8.844 -4.269 -7.349 1.00 1.00 C ATOM 333 NE ARG A 26 7.503 -4.515 -7.873 1.00 1.00 N ATOM 334 CZ ARG A 26 6.886 -5.693 -7.807 1.00 1.00 C ATOM 335 NH1 ARG A 26 7.484 -6.732 -7.238 1.00 1.00 N ATOM 336 NH2 ARG A 26 5.668 -5.832 -8.310 1.00 1.00 N ATOM 0 H ARG A 26 7.100 -1.812 -3.444 1.00 1.00 H new ATOM 0 HA ARG A 26 9.579 -3.086 -3.632 1.00 1.00 H new ATOM 0 HB2 ARG A 26 7.225 -3.085 -5.023 1.00 1.00 H new ATOM 0 HB3 ARG A 26 8.235 -2.181 -6.135 1.00 1.00 H new ATOM 0 HG2 ARG A 26 9.885 -4.297 -5.472 1.00 1.00 H new ATOM 0 HG3 ARG A 26 8.303 -5.049 -5.423 1.00 1.00 H new ATOM 0 HD2 ARG A 26 9.226 -3.332 -7.755 1.00 1.00 H new ATOM 0 HD3 ARG A 26 9.515 -5.059 -7.686 1.00 1.00 H new ATOM 0 HE ARG A 26 7.010 -3.739 -8.315 1.00 1.00 H new ATOM 0 HH11 ARG A 26 8.421 -6.631 -6.848 1.00 1.00 H new ATOM 0 HH12 ARG A 26 7.006 -7.632 -7.190 1.00 1.00 H new ATOM 0 HH21 ARG A 26 5.203 -5.037 -8.748 1.00 1.00 H new ATOM 0 HH22 ARG A 26 5.195 -6.734 -8.259 1.00 1.00 H new ATOM 350 N SER A 27 10.793 -1.619 -5.642 1.00 1.00 N ATOM 351 CA SER A 27 11.785 -0.715 -6.212 1.00 1.00 C ATOM 352 C SER A 27 11.120 0.486 -6.876 1.00 1.00 C ATOM 353 O SER A 27 10.994 0.539 -8.100 1.00 1.00 O ATOM 354 CB SER A 27 12.654 -1.458 -7.229 1.00 1.00 C ATOM 355 OG SER A 27 13.934 -0.861 -7.338 1.00 1.00 O ATOM 0 H SER A 27 10.762 -2.539 -6.080 1.00 1.00 H new ATOM 0 HA SER A 27 12.414 -0.351 -5.399 1.00 1.00 H new ATOM 0 HB2 SER A 27 12.760 -2.501 -6.929 1.00 1.00 H new ATOM 0 HB3 SER A 27 12.164 -1.455 -8.202 1.00 1.00 H new ATOM 0 HG SER A 27 14.471 -1.355 -7.993 1.00 1.00 H new ATOM 361 N MET A 28 10.697 1.449 -6.062 1.00 1.00 N ATOM 362 CA MET A 28 10.045 2.654 -6.568 1.00 1.00 C ATOM 363 C MET A 28 9.561 3.532 -5.413 1.00 1.00 C ATOM 364 O MET A 28 8.873 3.052 -4.513 1.00 1.00 O ATOM 365 CB MET A 28 8.863 2.284 -7.471 1.00 1.00 C ATOM 366 CG MET A 28 9.177 2.385 -8.956 1.00 1.00 C ATOM 367 SD MET A 28 8.421 3.827 -9.732 1.00 1.00 S ATOM 368 CE MET A 28 9.870 4.669 -10.364 1.00 1.00 C ATOM 0 H MET A 28 10.794 1.419 -5.047 1.00 1.00 H new ATOM 0 HA MET A 28 10.775 3.215 -7.152 1.00 1.00 H new ATOM 0 HB2 MET A 28 8.547 1.266 -7.243 1.00 1.00 H new ATOM 0 HB3 MET A 28 8.022 2.938 -7.241 1.00 1.00 H new ATOM 0 HG2 MET A 28 10.258 2.429 -9.092 1.00 1.00 H new ATOM 0 HG3 MET A 28 8.829 1.483 -9.459 1.00 1.00 H new ATOM 0 HE1 MET A 28 9.566 5.584 -10.873 1.00 1.00 H new ATOM 0 HE2 MET A 28 10.536 4.918 -9.538 1.00 1.00 H new ATOM 0 HE3 MET A 28 10.391 4.019 -11.067 1.00 1.00 H new ATOM 378 N PRO A 29 9.915 4.833 -5.418 1.00 1.00 N ATOM 379 CA PRO A 29 9.507 5.766 -4.359 1.00 1.00 C ATOM 380 C PRO A 29 7.990 5.930 -4.282 1.00 1.00 C ATOM 381 O PRO A 29 7.446 6.959 -4.682 1.00 1.00 O ATOM 382 CB PRO A 29 10.167 7.093 -4.759 1.00 1.00 C ATOM 383 CG PRO A 29 11.232 6.725 -5.734 1.00 1.00 C ATOM 384 CD PRO A 29 10.737 5.498 -6.443 1.00 1.00 C ATOM 0 HA PRO A 29 9.809 5.410 -3.374 1.00 1.00 H new ATOM 0 HB2 PRO A 29 9.442 7.773 -5.206 1.00 1.00 H new ATOM 0 HB3 PRO A 29 10.587 7.601 -3.891 1.00 1.00 H new ATOM 0 HG2 PRO A 29 11.413 7.537 -6.439 1.00 1.00 H new ATOM 0 HG3 PRO A 29 12.176 6.528 -5.225 1.00 1.00 H new ATOM 0 HD2 PRO A 29 10.153 5.751 -7.328 1.00 1.00 H new ATOM 0 HD3 PRO A 29 11.559 4.864 -6.775 1.00 1.00 H new ATOM 392 N TYR A 30 7.313 4.910 -3.764 1.00 1.00 N ATOM 393 CA TYR A 30 5.859 4.943 -3.634 1.00 1.00 C ATOM 394 C TYR A 30 5.332 3.612 -3.106 1.00 1.00 C ATOM 395 O TYR A 30 5.049 2.697 -3.880 1.00 1.00 O ATOM 396 CB TYR A 30 5.205 5.255 -4.988 1.00 1.00 C ATOM 397 CG TYR A 30 4.370 6.529 -5.015 1.00 1.00 C ATOM 398 CD1 TYR A 30 3.844 7.087 -3.850 1.00 1.00 C ATOM 399 CD2 TYR A 30 4.141 7.193 -6.215 1.00 1.00 C ATOM 400 CE1 TYR A 30 3.110 8.257 -3.885 1.00 1.00 C ATOM 401 CE2 TYR A 30 3.412 8.368 -6.256 1.00 1.00 C ATOM 402 CZ TYR A 30 2.898 8.894 -5.090 1.00 1.00 C ATOM 403 OH TYR A 30 2.172 10.062 -5.127 1.00 1.00 O ATOM 0 H TYR A 30 7.747 4.050 -3.427 1.00 1.00 H new ATOM 0 HA TYR A 30 5.604 5.729 -2.924 1.00 1.00 H new ATOM 0 HB2 TYR A 30 5.987 5.333 -5.744 1.00 1.00 H new ATOM 0 HB3 TYR A 30 4.571 4.415 -5.271 1.00 1.00 H new ATOM 0 HD1 TYR A 30 4.014 6.596 -2.903 1.00 1.00 H new ATOM 0 HD2 TYR A 30 4.539 6.784 -7.132 1.00 1.00 H new ATOM 0 HE1 TYR A 30 2.704 8.671 -2.974 1.00 1.00 H new ATOM 0 HE2 TYR A 30 3.246 8.871 -7.197 1.00 1.00 H new ATOM 0 HH TYR A 30 2.116 10.383 -6.051 1.00 1.00 H new ATOM 413 N CYS A 31 5.195 3.508 -1.788 1.00 1.00 N ATOM 414 CA CYS A 31 4.698 2.303 -1.166 1.00 1.00 C ATOM 415 C CYS A 31 3.286 1.992 -1.655 1.00 1.00 C ATOM 416 O CYS A 31 2.426 2.872 -1.690 1.00 1.00 O ATOM 417 CB CYS A 31 4.718 2.487 0.345 1.00 1.00 C ATOM 418 SG CYS A 31 6.392 2.584 1.061 1.00 1.00 S ATOM 0 H CYS A 31 5.425 4.255 -1.132 1.00 1.00 H new ATOM 0 HA CYS A 31 5.335 1.461 -1.437 1.00 1.00 H new ATOM 0 HB2 CYS A 31 4.174 3.397 0.597 1.00 1.00 H new ATOM 0 HB3 CYS A 31 4.184 1.658 0.808 1.00 1.00 H new ATOM 423 N ARG A 32 3.054 0.742 -2.044 1.00 1.00 N ATOM 424 CA ARG A 32 1.746 0.330 -2.544 1.00 1.00 C ATOM 425 C ARG A 32 0.961 -0.419 -1.476 1.00 1.00 C ATOM 426 O ARG A 32 1.541 -1.038 -0.589 1.00 1.00 O ATOM 427 CB ARG A 32 1.897 -0.554 -3.789 1.00 1.00 C ATOM 428 CG ARG A 32 3.239 -0.410 -4.493 1.00 1.00 C ATOM 429 CD ARG A 32 3.139 -0.772 -5.967 1.00 1.00 C ATOM 430 NE ARG A 32 4.035 -1.870 -6.323 1.00 1.00 N ATOM 431 CZ ARG A 32 3.808 -3.144 -6.010 1.00 1.00 C ATOM 432 NH1 ARG A 32 2.716 -3.485 -5.337 1.00 1.00 N ATOM 433 NH2 ARG A 32 4.675 -4.079 -6.372 1.00 1.00 N ATOM 0 H ARG A 32 3.752 -0.001 -2.023 1.00 1.00 H new ATOM 0 HA ARG A 32 1.196 1.232 -2.811 1.00 1.00 H new ATOM 0 HB2 ARG A 32 1.760 -1.596 -3.501 1.00 1.00 H new ATOM 0 HB3 ARG A 32 1.101 -0.311 -4.493 1.00 1.00 H new ATOM 0 HG2 ARG A 32 3.595 0.615 -4.393 1.00 1.00 H new ATOM 0 HG3 ARG A 32 3.975 -1.052 -4.009 1.00 1.00 H new ATOM 0 HD2 ARG A 32 2.112 -1.051 -6.203 1.00 1.00 H new ATOM 0 HD3 ARG A 32 3.379 0.102 -6.572 1.00 1.00 H new ATOM 0 HE ARG A 32 4.884 -1.647 -6.842 1.00 1.00 H new ATOM 0 HH11 ARG A 32 2.045 -2.769 -5.057 1.00 1.00 H new ATOM 0 HH12 ARG A 32 2.547 -4.463 -5.100 1.00 1.00 H new ATOM 0 HH21 ARG A 32 5.515 -3.822 -6.890 1.00 1.00 H new ATOM 0 HH22 ARG A 32 4.502 -5.055 -6.133 1.00 1.00 H new ATOM 447 N CYS A 33 -0.363 -0.364 -1.574 1.00 1.00 N ATOM 448 CA CYS A 33 -1.229 -1.048 -0.620 1.00 1.00 C ATOM 449 C CYS A 33 -2.147 -2.025 -1.345 1.00 1.00 C ATOM 450 O CYS A 33 -2.884 -1.637 -2.253 1.00 1.00 O ATOM 451 CB CYS A 33 -2.059 -0.036 0.173 1.00 1.00 C ATOM 452 SG CYS A 33 -2.061 -0.327 1.973 1.00 1.00 S ATOM 0 H CYS A 33 -0.860 0.147 -2.304 1.00 1.00 H new ATOM 0 HA CYS A 33 -0.602 -1.605 0.076 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -1.676 0.965 -0.022 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -3.087 -0.060 -0.190 1.00 1.00 H new ATOM 457 N ARG A 34 -2.093 -3.294 -0.945 1.00 1.00 N ATOM 458 CA ARG A 34 -2.917 -4.325 -1.571 1.00 1.00 C ATOM 459 C ARG A 34 -3.103 -5.519 -0.644 1.00 1.00 C ATOM 460 O ARG A 34 -2.512 -5.579 0.430 1.00 1.00 O ATOM 461 CB ARG A 34 -2.282 -4.783 -2.886 1.00 1.00 C ATOM 462 CG ARG A 34 -3.297 -5.200 -3.940 1.00 1.00 C ATOM 463 CD ARG A 34 -3.054 -6.620 -4.426 1.00 1.00 C ATOM 464 NE ARG A 34 -3.234 -6.740 -5.871 1.00 1.00 N ATOM 465 CZ ARG A 34 -2.364 -6.279 -6.767 1.00 1.00 C ATOM 466 NH1 ARG A 34 -1.247 -5.681 -6.372 1.00 1.00 N ATOM 467 NH2 ARG A 34 -2.611 -6.417 -8.063 1.00 1.00 N ATOM 0 H ARG A 34 -1.491 -3.631 -0.194 1.00 1.00 H new ATOM 0 HA ARG A 34 -3.897 -3.893 -1.775 1.00 1.00 H new ATOM 0 HB2 ARG A 34 -1.668 -3.975 -3.284 1.00 1.00 H new ATOM 0 HB3 ARG A 34 -1.614 -5.621 -2.685 1.00 1.00 H new ATOM 0 HG2 ARG A 34 -4.303 -5.124 -3.526 1.00 1.00 H new ATOM 0 HG3 ARG A 34 -3.247 -4.513 -4.785 1.00 1.00 H new ATOM 0 HD2 ARG A 34 -2.043 -6.927 -4.160 1.00 1.00 H new ATOM 0 HD3 ARG A 34 -3.738 -7.300 -3.917 1.00 1.00 H new ATOM 0 HE ARG A 34 -4.075 -7.204 -6.213 1.00 1.00 H new ATOM 0 HH11 ARG A 34 -1.051 -5.572 -5.377 1.00 1.00 H new ATOM 0 HH12 ARG A 34 -0.584 -5.330 -7.064 1.00 1.00 H new ATOM 0 HH21 ARG A 34 -3.467 -6.876 -8.373 1.00 1.00 H new ATOM 0 HH22 ARG A 34 -1.945 -6.064 -8.750 1.00 1.00 H new ATOM 481 N ASN A 35 -3.932 -6.466 -1.070 1.00 1.00 N ATOM 482 CA ASN A 35 -4.209 -7.667 -0.282 1.00 1.00 C ATOM 483 C ASN A 35 -2.931 -8.265 0.302 1.00 1.00 C ATOM 484 O ASN A 35 -1.823 -7.891 -0.083 1.00 1.00 O ATOM 485 CB ASN A 35 -4.927 -8.708 -1.143 1.00 1.00 C ATOM 486 CG ASN A 35 -5.667 -9.736 -0.311 1.00 1.00 C ATOM 487 OD1 ASN A 35 -5.288 -11.000 -0.457 1.00 1.00 O flip ATOM 488 ND2 ASN A 35 -6.570 -9.399 0.455 1.00 1.00 N flip ATOM 0 H ASN A 35 -4.427 -6.427 -1.961 1.00 1.00 H new ATOM 0 HA ASN A 35 -4.852 -7.377 0.549 1.00 1.00 H new ATOM 0 HB2 ASN A 35 -5.632 -8.204 -1.804 1.00 1.00 H new ATOM 0 HB3 ASN A 35 -4.200 -9.214 -1.778 1.00 1.00 H new ATOM 0 HD21 ASN A 35 -6.829 -8.416 0.536 1.00 1.00 H new ATOM 0 HD22 ASN A 35 -7.059 -10.103 1.008 1.00 1.00 H new ATOM 495 N ASN A 36 -3.097 -9.195 1.239 1.00 1.00 N ATOM 496 CA ASN A 36 -1.959 -9.844 1.887 1.00 1.00 C ATOM 497 C ASN A 36 -1.225 -10.764 0.916 1.00 1.00 C ATOM 498 O ASN A 36 -0.163 -10.417 0.400 1.00 1.00 O ATOM 499 CB ASN A 36 -2.409 -10.632 3.127 1.00 1.00 C ATOM 500 CG ASN A 36 -3.781 -11.266 2.974 1.00 1.00 C ATOM 501 OD1 ASN A 36 -4.025 -12.027 2.038 1.00 1.00 O ATOM 502 ND2 ASN A 36 -4.683 -10.954 3.897 1.00 1.00 N ATOM 0 H ASN A 36 -4.008 -9.516 1.567 1.00 1.00 H new ATOM 0 HA ASN A 36 -1.271 -9.061 2.205 1.00 1.00 H new ATOM 0 HB2 ASN A 36 -1.678 -11.412 3.337 1.00 1.00 H new ATOM 0 HB3 ASN A 36 -2.419 -9.964 3.989 1.00 1.00 H new ATOM 0 HD21 ASN A 36 -5.622 -11.350 3.847 1.00 1.00 H new ATOM 0 HD22 ASN A 36 -4.437 -10.319 4.656 1.00 1.00 H new ATOM 509 N SER A 37 -1.796 -11.934 0.674 1.00 1.00 N ATOM 510 CA SER A 37 -1.197 -12.906 -0.234 1.00 1.00 C ATOM 511 C SER A 37 -2.223 -13.415 -1.242 1.00 1.00 C ATOM 512 O SER A 37 -3.364 -13.707 -0.826 1.00 1.00 O ATOM 513 CB SER A 37 -0.614 -14.080 0.555 1.00 1.00 C ATOM 514 OG SER A 37 0.454 -14.689 -0.150 1.00 1.00 O ATOM 0 H SER A 37 -2.675 -12.236 1.094 1.00 1.00 H new ATOM 0 HA SER A 37 -0.395 -12.409 -0.780 1.00 1.00 H new ATOM 0 HB2 SER A 37 -0.261 -13.730 1.525 1.00 1.00 H new ATOM 0 HB3 SER A 37 -1.394 -14.817 0.746 1.00 1.00 H new ATOM 0 HG SER A 37 0.810 -15.435 0.376 1.00 1.00 H new