USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=9 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= -2.9 K(o=-2.9,f=-6.5!) USER MOD Single : A 11 SER OG : rot -117:sc= -0.434 USER MOD Single : A 13 SER OG : rot 58:sc=0.000823 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 : amide:sc= -0.997 K(o=-1,f=0.76) USER MOD Single : A 36 ASN : amide:sc= -0.358 K(o=-0.36,f=-8.1!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 -11.186 3.119 4.514 1.00 1.00 N ATOM 14 CA CYS A 2 -9.810 2.645 4.427 1.00 1.00 C ATOM 15 C CYS A 2 -9.370 2.515 2.972 1.00 1.00 C ATOM 16 O CYS A 2 -10.199 2.498 2.062 1.00 1.00 O ATOM 17 CB CYS A 2 -9.666 1.299 5.139 1.00 1.00 C ATOM 18 SG CYS A 2 -10.597 -0.060 4.360 1.00 1.00 S ATOM 0 HA CYS A 2 -9.168 3.377 4.917 1.00 1.00 H new ATOM 0 HB2 CYS A 2 -8.610 1.029 5.172 1.00 1.00 H new ATOM 0 HB3 CYS A 2 -10.000 1.409 6.171 1.00 1.00 H new ATOM 23 N VAL A 3 -8.062 2.424 2.761 1.00 1.00 N ATOM 24 CA VAL A 3 -7.511 2.295 1.418 1.00 1.00 C ATOM 25 C VAL A 3 -6.891 0.917 1.210 1.00 1.00 C ATOM 26 O VAL A 3 -6.615 0.199 2.170 1.00 1.00 O ATOM 27 CB VAL A 3 -6.446 3.371 1.140 1.00 1.00 C ATOM 28 CG1 VAL A 3 -7.100 4.725 0.910 1.00 1.00 C ATOM 29 CG2 VAL A 3 -5.446 3.442 2.285 1.00 1.00 C ATOM 0 H VAL A 3 -7.363 2.437 3.504 1.00 1.00 H new ATOM 0 HA VAL A 3 -8.340 2.428 0.723 1.00 1.00 H new ATOM 0 HB VAL A 3 -5.907 3.095 0.234 1.00 1.00 H new ATOM 0 HG11 VAL A 3 -6.331 5.472 0.715 1.00 1.00 H new ATOM 0 HG12 VAL A 3 -7.772 4.664 0.054 1.00 1.00 H new ATOM 0 HG13 VAL A 3 -7.667 5.010 1.796 1.00 1.00 H new ATOM 0 HG21 VAL A 3 -4.701 4.208 2.070 1.00 1.00 H new ATOM 0 HG22 VAL A 3 -5.968 3.692 3.209 1.00 1.00 H new ATOM 0 HG23 VAL A 3 -4.952 2.477 2.397 1.00 1.00 H new ATOM 39 N GLY A 4 -6.676 0.554 -0.050 1.00 1.00 N ATOM 40 CA GLY A 4 -6.089 -0.737 -0.358 1.00 1.00 C ATOM 41 C GLY A 4 -6.355 -1.172 -1.785 1.00 1.00 C ATOM 42 O GLY A 4 -6.677 -0.350 -2.644 1.00 1.00 O ATOM 0 H GLY A 4 -6.897 1.130 -0.862 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -5.013 -0.692 -0.190 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -6.487 -1.486 0.327 1.00 1.00 H new ATOM 46 N ASP A 5 -6.222 -2.471 -2.038 1.00 1.00 N ATOM 47 CA ASP A 5 -6.450 -3.023 -3.369 1.00 1.00 C ATOM 48 C ASP A 5 -5.620 -2.286 -4.419 1.00 1.00 C ATOM 49 O ASP A 5 -6.164 -1.645 -5.319 1.00 1.00 O ATOM 50 CB ASP A 5 -7.935 -2.945 -3.722 1.00 1.00 C ATOM 51 CG ASP A 5 -8.349 -4.008 -4.721 1.00 1.00 C ATOM 52 OD1 ASP A 5 -7.710 -4.099 -5.791 1.00 1.00 O ATOM 53 OD2 ASP A 5 -9.312 -4.750 -4.435 1.00 1.00 O ATOM 0 H ASP A 5 -5.957 -3.162 -1.336 1.00 1.00 H new ATOM 0 HA ASP A 5 -6.138 -4.067 -3.362 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -8.528 -3.054 -2.814 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -8.157 -1.960 -4.131 1.00 1.00 H new ATOM 58 N GLY A 6 -4.301 -2.383 -4.296 1.00 1.00 N ATOM 59 CA GLY A 6 -3.414 -1.722 -5.236 1.00 1.00 C ATOM 60 C GLY A 6 -3.268 -0.234 -4.964 1.00 1.00 C ATOM 61 O GLY A 6 -2.577 0.470 -5.701 1.00 1.00 O ATOM 0 H GLY A 6 -3.829 -2.909 -3.560 1.00 1.00 H new ATOM 0 HA2 GLY A 6 -2.432 -2.192 -5.193 1.00 1.00 H new ATOM 0 HA3 GLY A 6 -3.793 -1.866 -6.248 1.00 1.00 H new ATOM 65 N GLN A 7 -3.918 0.247 -3.907 1.00 1.00 N ATOM 66 CA GLN A 7 -3.853 1.660 -3.547 1.00 1.00 C ATOM 67 C GLN A 7 -2.471 2.028 -3.016 1.00 1.00 C ATOM 68 O GLN A 7 -1.992 1.439 -2.047 1.00 1.00 O ATOM 69 CB GLN A 7 -4.918 1.990 -2.500 1.00 1.00 C ATOM 70 CG GLN A 7 -4.942 3.456 -2.098 1.00 1.00 C ATOM 71 CD GLN A 7 -6.347 4.023 -2.040 1.00 1.00 C ATOM 72 OE1 GLN A 7 -7.315 3.295 -1.821 1.00 1.00 O ATOM 73 NE2 GLN A 7 -6.466 5.331 -2.239 1.00 1.00 N ATOM 0 H GLN A 7 -4.495 -0.320 -3.286 1.00 1.00 H new ATOM 0 HA GLN A 7 -4.042 2.245 -4.447 1.00 1.00 H new ATOM 0 HB2 GLN A 7 -5.897 1.713 -2.890 1.00 1.00 H new ATOM 0 HB3 GLN A 7 -4.744 1.381 -1.613 1.00 1.00 H new ATOM 0 HG2 GLN A 7 -4.468 3.569 -1.123 1.00 1.00 H new ATOM 0 HG3 GLN A 7 -4.350 4.033 -2.809 1.00 1.00 H new ATOM 0 HE21 GLN A 7 -5.637 5.897 -2.417 1.00 1.00 H new ATOM 0 HE22 GLN A 7 -7.387 5.769 -2.213 1.00 1.00 H new ATOM 82 N ARG A 8 -1.836 3.009 -3.651 1.00 1.00 N ATOM 83 CA ARG A 8 -0.511 3.454 -3.233 1.00 1.00 C ATOM 84 C ARG A 8 -0.582 4.188 -1.899 1.00 1.00 C ATOM 85 O ARG A 8 -1.296 5.182 -1.764 1.00 1.00 O ATOM 86 CB ARG A 8 0.114 4.362 -4.295 1.00 1.00 C ATOM 87 CG ARG A 8 0.983 3.618 -5.295 1.00 1.00 C ATOM 88 CD ARG A 8 0.144 2.887 -6.332 1.00 1.00 C ATOM 89 NE ARG A 8 0.568 3.195 -7.696 1.00 1.00 N ATOM 90 CZ ARG A 8 0.236 4.311 -8.341 1.00 1.00 C ATOM 91 NH1 ARG A 8 -0.523 5.226 -7.751 1.00 1.00 N ATOM 92 NH2 ARG A 8 0.663 4.512 -9.580 1.00 1.00 N ATOM 0 H ARG A 8 -2.216 3.509 -4.454 1.00 1.00 H new ATOM 0 HA ARG A 8 0.116 2.571 -3.112 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -0.681 4.880 -4.832 1.00 1.00 H new ATOM 0 HB3 ARG A 8 0.715 5.125 -3.801 1.00 1.00 H new ATOM 0 HG2 ARG A 8 1.648 4.322 -5.795 1.00 1.00 H new ATOM 0 HG3 ARG A 8 1.615 2.903 -4.768 1.00 1.00 H new ATOM 0 HD2 ARG A 8 0.216 1.812 -6.164 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -0.904 3.160 -6.208 1.00 1.00 H new ATOM 0 HE ARG A 8 1.153 2.515 -8.182 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -0.855 5.076 -6.798 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -0.774 6.079 -8.250 1.00 1.00 H new ATOM 0 HH21 ARG A 8 1.246 3.812 -10.039 1.00 1.00 H new ATOM 0 HH22 ARG A 8 0.409 5.367 -10.075 1.00 1.00 H new ATOM 106 N CYS A 9 0.167 3.697 -0.918 1.00 1.00 N ATOM 107 CA CYS A 9 0.191 4.312 0.404 1.00 1.00 C ATOM 108 C CYS A 9 0.664 5.759 0.312 1.00 1.00 C ATOM 109 O CYS A 9 1.554 6.079 -0.475 1.00 1.00 O ATOM 110 CB CYS A 9 1.103 3.520 1.344 1.00 1.00 C ATOM 111 SG CYS A 9 0.437 1.896 1.836 1.00 1.00 S ATOM 0 H CYS A 9 0.765 2.876 -1.013 1.00 1.00 H new ATOM 0 HA CYS A 9 -0.822 4.301 0.806 1.00 1.00 H new ATOM 0 HB2 CYS A 9 2.067 3.373 0.858 1.00 1.00 H new ATOM 0 HB3 CYS A 9 1.285 4.113 2.241 1.00 1.00 H new ATOM 116 N ALA A 10 0.063 6.631 1.118 1.00 1.00 N ATOM 117 CA ALA A 10 0.422 8.048 1.124 1.00 1.00 C ATOM 118 C ALA A 10 1.936 8.238 1.150 1.00 1.00 C ATOM 119 O ALA A 10 2.646 7.508 1.840 1.00 1.00 O ATOM 120 CB ALA A 10 -0.219 8.750 2.311 1.00 1.00 C ATOM 0 H ALA A 10 -0.675 6.382 1.776 1.00 1.00 H new ATOM 0 HA ALA A 10 0.045 8.493 0.203 1.00 1.00 H new ATOM 0 HB1 ALA A 10 0.057 9.804 2.303 1.00 1.00 H new ATOM 0 HB2 ALA A 10 -1.303 8.658 2.246 1.00 1.00 H new ATOM 0 HB3 ALA A 10 0.129 8.291 3.236 1.00 1.00 H new ATOM 126 N SER A 11 2.414 9.230 0.397 1.00 1.00 N ATOM 127 CA SER A 11 3.838 9.546 0.317 1.00 1.00 C ATOM 128 C SER A 11 4.713 8.289 0.393 1.00 1.00 C ATOM 129 O SER A 11 5.018 7.676 -0.630 1.00 1.00 O ATOM 130 CB SER A 11 4.197 10.536 1.416 1.00 1.00 C ATOM 131 OG SER A 11 5.552 10.413 1.813 1.00 1.00 O ATOM 0 H SER A 11 1.824 9.836 -0.174 1.00 1.00 H new ATOM 0 HA SER A 11 4.036 9.999 -0.654 1.00 1.00 H new ATOM 0 HB2 SER A 11 4.012 11.551 1.065 1.00 1.00 H new ATOM 0 HB3 SER A 11 3.550 10.373 2.278 1.00 1.00 H new ATOM 0 HG SER A 11 5.594 10.141 2.754 1.00 1.00 H new ATOM 137 N TRP A 12 5.111 7.909 1.605 1.00 1.00 N ATOM 138 CA TRP A 12 5.944 6.726 1.798 1.00 1.00 C ATOM 139 C TRP A 12 5.322 5.775 2.820 1.00 1.00 C ATOM 140 O TRP A 12 5.515 4.562 2.748 1.00 1.00 O ATOM 141 CB TRP A 12 7.357 7.122 2.244 1.00 1.00 C ATOM 142 CG TRP A 12 7.420 8.430 2.977 1.00 1.00 C ATOM 143 CD1 TRP A 12 6.722 8.779 4.097 1.00 1.00 C ATOM 144 CD2 TRP A 12 8.228 9.564 2.638 1.00 1.00 C ATOM 145 NE1 TRP A 12 7.046 10.060 4.475 1.00 1.00 N ATOM 146 CE2 TRP A 12 7.968 10.562 3.595 1.00 1.00 C ATOM 147 CE3 TRP A 12 9.146 9.830 1.618 1.00 1.00 C ATOM 148 CZ2 TRP A 12 8.594 11.806 3.562 1.00 1.00 C ATOM 149 CZ3 TRP A 12 9.766 11.065 1.587 1.00 1.00 C ATOM 150 CH2 TRP A 12 9.488 12.040 2.554 1.00 1.00 C ATOM 0 H TRP A 12 4.871 8.402 2.465 1.00 1.00 H new ATOM 0 HA TRP A 12 6.009 6.209 0.840 1.00 1.00 H new ATOM 0 HB2 TRP A 12 7.758 6.338 2.886 1.00 1.00 H new ATOM 0 HB3 TRP A 12 8.002 7.177 1.367 1.00 1.00 H new ATOM 0 HD1 TRP A 12 6.018 8.142 4.611 1.00 1.00 H new ATOM 0 HE1 TRP A 12 6.662 10.556 5.280 1.00 1.00 H new ATOM 0 HE3 TRP A 12 9.367 9.085 0.868 1.00 1.00 H new ATOM 0 HZ2 TRP A 12 8.381 12.559 4.306 1.00 1.00 H new ATOM 0 HZ3 TRP A 12 10.477 11.282 0.804 1.00 1.00 H new ATOM 0 HH2 TRP A 12 9.990 12.995 2.502 1.00 1.00 H new ATOM 161 N SER A 13 4.576 6.331 3.772 1.00 1.00 N ATOM 162 CA SER A 13 3.928 5.530 4.805 1.00 1.00 C ATOM 163 C SER A 13 3.175 6.422 5.789 1.00 1.00 C ATOM 164 O SER A 13 3.598 6.599 6.931 1.00 1.00 O ATOM 165 CB SER A 13 4.962 4.684 5.553 1.00 1.00 C ATOM 166 OG SER A 13 6.128 5.438 5.838 1.00 1.00 O ATOM 0 H SER A 13 4.406 7.334 3.849 1.00 1.00 H new ATOM 0 HA SER A 13 3.212 4.866 4.319 1.00 1.00 H new ATOM 0 HB2 SER A 13 4.529 4.313 6.482 1.00 1.00 H new ATOM 0 HB3 SER A 13 5.226 3.813 4.954 1.00 1.00 H new ATOM 0 HG SER A 13 5.887 6.223 6.372 1.00 1.00 H new ATOM 172 N GLY A 14 2.059 6.984 5.335 1.00 1.00 N ATOM 173 CA GLY A 14 1.268 7.853 6.186 1.00 1.00 C ATOM 174 C GLY A 14 0.159 7.114 6.909 1.00 1.00 C ATOM 175 O GLY A 14 0.370 6.596 8.006 1.00 1.00 O ATOM 0 H GLY A 14 1.689 6.853 4.394 1.00 1.00 H new ATOM 0 HA2 GLY A 14 1.920 8.328 6.919 1.00 1.00 H new ATOM 0 HA3 GLY A 14 0.834 8.649 5.582 1.00 1.00 H new ATOM 179 N PRO A 15 -1.045 7.053 6.318 1.00 1.00 N ATOM 180 CA PRO A 15 -2.186 6.372 6.929 1.00 1.00 C ATOM 181 C PRO A 15 -2.075 4.854 6.839 1.00 1.00 C ATOM 182 O PRO A 15 -1.224 4.325 6.123 1.00 1.00 O ATOM 183 CB PRO A 15 -3.373 6.872 6.107 1.00 1.00 C ATOM 184 CG PRO A 15 -2.799 7.177 4.767 1.00 1.00 C ATOM 185 CD PRO A 15 -1.390 7.648 5.012 1.00 1.00 C ATOM 0 HA PRO A 15 -2.266 6.585 7.995 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -4.156 6.116 6.040 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -3.822 7.757 6.557 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -2.809 6.293 4.129 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -3.383 7.944 4.258 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -0.713 7.311 4.227 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -1.330 8.736 5.039 1.00 1.00 H new ATOM 193 N TYR A 16 -2.940 4.159 7.569 1.00 1.00 N ATOM 194 CA TYR A 16 -2.941 2.701 7.573 1.00 1.00 C ATOM 195 C TYR A 16 -3.691 2.154 6.362 1.00 1.00 C ATOM 196 O TYR A 16 -4.048 2.900 5.451 1.00 1.00 O ATOM 197 CB TYR A 16 -3.576 2.173 8.861 1.00 1.00 C ATOM 198 CG TYR A 16 -3.099 2.884 10.108 1.00 1.00 C ATOM 199 CD1 TYR A 16 -1.777 2.789 10.522 1.00 1.00 C ATOM 200 CD2 TYR A 16 -3.973 3.649 10.871 1.00 1.00 C ATOM 201 CE1 TYR A 16 -1.338 3.436 11.662 1.00 1.00 C ATOM 202 CE2 TYR A 16 -3.541 4.300 12.011 1.00 1.00 C ATOM 203 CZ TYR A 16 -2.224 4.190 12.402 1.00 1.00 C ATOM 204 OH TYR A 16 -1.790 4.836 13.537 1.00 1.00 O ATOM 0 H TYR A 16 -3.650 4.582 8.166 1.00 1.00 H new ATOM 0 HA TYR A 16 -1.906 2.362 7.521 1.00 1.00 H new ATOM 0 HB2 TYR A 16 -4.659 2.271 8.789 1.00 1.00 H new ATOM 0 HB3 TYR A 16 -3.358 1.109 8.954 1.00 1.00 H new ATOM 0 HD1 TYR A 16 -1.080 2.200 9.944 1.00 1.00 H new ATOM 0 HD2 TYR A 16 -5.006 3.736 10.568 1.00 1.00 H new ATOM 0 HE1 TYR A 16 -0.307 3.351 11.971 1.00 1.00 H new ATOM 0 HE2 TYR A 16 -4.232 4.892 12.593 1.00 1.00 H new ATOM 0 HH TYR A 16 -2.537 5.324 13.941 1.00 1.00 H new ATOM 214 N CYS A 17 -3.926 0.846 6.362 1.00 1.00 N ATOM 215 CA CYS A 17 -4.634 0.195 5.266 1.00 1.00 C ATOM 216 C CYS A 17 -5.771 -0.671 5.795 1.00 1.00 C ATOM 217 O CYS A 17 -5.839 -0.965 6.988 1.00 1.00 O ATOM 218 CB CYS A 17 -3.666 -0.656 4.440 1.00 1.00 C ATOM 219 SG CYS A 17 -3.790 -0.388 2.642 1.00 1.00 S ATOM 0 H CYS A 17 -3.636 0.216 7.110 1.00 1.00 H new ATOM 0 HA CYS A 17 -5.059 0.969 4.627 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -2.646 -0.441 4.759 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -3.851 -1.709 4.653 1.00 1.00 H new ATOM 224 N CYS A 18 -6.661 -1.076 4.896 1.00 1.00 N ATOM 225 CA CYS A 18 -7.797 -1.908 5.262 1.00 1.00 C ATOM 226 C CYS A 18 -7.343 -3.157 6.006 1.00 1.00 C ATOM 227 O CYS A 18 -6.158 -3.332 6.289 1.00 1.00 O ATOM 228 CB CYS A 18 -8.586 -2.304 4.012 1.00 1.00 C ATOM 229 SG CYS A 18 -9.260 -0.891 3.079 1.00 1.00 S ATOM 0 H CYS A 18 -6.616 -0.839 3.905 1.00 1.00 H new ATOM 0 HA CYS A 18 -8.440 -1.329 5.924 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -7.938 -2.884 3.355 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -9.408 -2.957 4.306 1.00 1.00 H new ATOM 234 N ASP A 19 -8.297 -4.018 6.319 1.00 1.00 N ATOM 235 CA ASP A 19 -8.010 -5.256 7.034 1.00 1.00 C ATOM 236 C ASP A 19 -7.791 -6.411 6.063 1.00 1.00 C ATOM 237 O ASP A 19 -8.644 -6.700 5.223 1.00 1.00 O ATOM 238 CB ASP A 19 -9.153 -5.592 7.994 1.00 1.00 C ATOM 239 CG ASP A 19 -8.825 -6.766 8.895 1.00 1.00 C ATOM 240 OD1 ASP A 19 -8.012 -6.590 9.827 1.00 1.00 O ATOM 241 OD2 ASP A 19 -9.381 -7.861 8.669 1.00 1.00 O ATOM 0 H ASP A 19 -9.282 -3.884 6.089 1.00 1.00 H new ATOM 0 HA ASP A 19 -7.094 -5.109 7.606 1.00 1.00 H new ATOM 0 HB2 ASP A 19 -9.378 -4.719 8.607 1.00 1.00 H new ATOM 0 HB3 ASP A 19 -10.051 -5.818 7.420 1.00 1.00 H new ATOM 246 N GLY A 20 -6.643 -7.070 6.185 1.00 1.00 N ATOM 247 CA GLY A 20 -6.334 -8.188 5.313 1.00 1.00 C ATOM 248 C GLY A 20 -5.262 -7.854 4.294 1.00 1.00 C ATOM 249 O GLY A 20 -4.534 -8.736 3.838 1.00 1.00 O ATOM 0 H GLY A 20 -5.922 -6.850 6.872 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -6.006 -9.034 5.916 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -7.240 -8.500 4.793 1.00 1.00 H new ATOM 253 N TYR A 21 -5.166 -6.578 3.933 1.00 1.00 N ATOM 254 CA TYR A 21 -4.176 -6.134 2.958 1.00 1.00 C ATOM 255 C TYR A 21 -2.922 -5.609 3.654 1.00 1.00 C ATOM 256 O TYR A 21 -2.906 -5.425 4.871 1.00 1.00 O ATOM 257 CB TYR A 21 -4.764 -5.044 2.057 1.00 1.00 C ATOM 258 CG TYR A 21 -6.127 -5.377 1.478 1.00 1.00 C ATOM 259 CD1 TYR A 21 -6.630 -6.674 1.510 1.00 1.00 C ATOM 260 CD2 TYR A 21 -6.910 -4.388 0.897 1.00 1.00 C ATOM 261 CE1 TYR A 21 -7.870 -6.973 0.981 1.00 1.00 C ATOM 262 CE2 TYR A 21 -8.152 -4.680 0.366 1.00 1.00 C ATOM 263 CZ TYR A 21 -8.627 -5.973 0.410 1.00 1.00 C ATOM 264 OH TYR A 21 -9.863 -6.267 -0.118 1.00 1.00 O ATOM 0 H TYR A 21 -5.760 -5.835 4.300 1.00 1.00 H new ATOM 0 HA TYR A 21 -3.900 -6.992 2.346 1.00 1.00 H new ATOM 0 HB2 TYR A 21 -4.842 -4.120 2.629 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -4.071 -4.854 1.237 1.00 1.00 H new ATOM 0 HD1 TYR A 21 -6.040 -7.461 1.957 1.00 1.00 H new ATOM 0 HD2 TYR A 21 -6.542 -3.373 0.860 1.00 1.00 H new ATOM 0 HE1 TYR A 21 -8.245 -7.985 1.015 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -8.748 -3.898 -0.082 1.00 1.00 H new ATOM 0 HH TYR A 21 -10.266 -5.451 -0.480 1.00 1.00 H new ATOM 274 N TYR A 22 -1.878 -5.364 2.869 1.00 1.00 N ATOM 275 CA TYR A 22 -0.618 -4.854 3.397 1.00 1.00 C ATOM 276 C TYR A 22 -0.083 -3.736 2.509 1.00 1.00 C ATOM 277 O TYR A 22 -0.672 -3.420 1.475 1.00 1.00 O ATOM 278 CB TYR A 22 0.418 -5.976 3.495 1.00 1.00 C ATOM 279 CG TYR A 22 -0.062 -7.191 4.256 1.00 1.00 C ATOM 280 CD1 TYR A 22 -0.777 -7.055 5.440 1.00 1.00 C ATOM 281 CD2 TYR A 22 0.203 -8.474 3.794 1.00 1.00 C ATOM 282 CE1 TYR A 22 -1.214 -8.164 6.140 1.00 1.00 C ATOM 283 CE2 TYR A 22 -0.230 -9.587 4.488 1.00 1.00 C ATOM 284 CZ TYR A 22 -0.939 -9.426 5.660 1.00 1.00 C ATOM 285 OH TYR A 22 -1.371 -10.532 6.355 1.00 1.00 O ATOM 0 H TYR A 22 -1.880 -5.511 1.860 1.00 1.00 H new ATOM 0 HA TYR A 22 -0.804 -4.458 4.395 1.00 1.00 H new ATOM 0 HB2 TYR A 22 0.705 -6.280 2.489 1.00 1.00 H new ATOM 0 HB3 TYR A 22 1.314 -5.588 3.979 1.00 1.00 H new ATOM 0 HD1 TYR A 22 -0.995 -6.067 5.819 1.00 1.00 H new ATOM 0 HD2 TYR A 22 0.757 -8.603 2.876 1.00 1.00 H new ATOM 0 HE1 TYR A 22 -1.768 -8.042 7.059 1.00 1.00 H new ATOM 0 HE2 TYR A 22 -0.015 -10.577 4.115 1.00 1.00 H new ATOM 0 HH TYR A 22 -1.096 -11.344 5.881 1.00 1.00 H new ATOM 295 N CYS A 23 1.036 -3.146 2.916 1.00 1.00 N ATOM 296 CA CYS A 23 1.650 -2.064 2.153 1.00 1.00 C ATOM 297 C CYS A 23 3.123 -2.355 1.881 1.00 1.00 C ATOM 298 O CYS A 23 3.948 -2.342 2.795 1.00 1.00 O ATOM 299 CB CYS A 23 1.513 -0.738 2.905 1.00 1.00 C ATOM 300 SG CYS A 23 2.084 0.714 1.962 1.00 1.00 S ATOM 0 H CYS A 23 1.536 -3.398 3.769 1.00 1.00 H new ATOM 0 HA CYS A 23 1.130 -1.989 1.198 1.00 1.00 H new ATOM 0 HB2 CYS A 23 0.467 -0.593 3.177 1.00 1.00 H new ATOM 0 HB3 CYS A 23 2.079 -0.800 3.835 1.00 1.00 H new ATOM 305 N SER A 24 3.446 -2.615 0.618 1.00 1.00 N ATOM 306 CA SER A 24 4.819 -2.907 0.223 1.00 1.00 C ATOM 307 C SER A 24 5.486 -1.667 -0.364 1.00 1.00 C ATOM 308 O SER A 24 4.830 -0.654 -0.606 1.00 1.00 O ATOM 309 CB SER A 24 4.847 -4.048 -0.796 1.00 1.00 C ATOM 310 OG SER A 24 5.049 -5.297 -0.159 1.00 1.00 O ATOM 0 H SER A 24 2.775 -2.629 -0.150 1.00 1.00 H new ATOM 0 HA SER A 24 5.373 -3.212 1.111 1.00 1.00 H new ATOM 0 HB2 SER A 24 3.909 -4.067 -1.351 1.00 1.00 H new ATOM 0 HB3 SER A 24 5.642 -3.873 -1.520 1.00 1.00 H new ATOM 0 HG SER A 24 5.061 -6.009 -0.832 1.00 1.00 H new ATOM 316 N CYS A 25 6.792 -1.753 -0.590 1.00 1.00 N ATOM 317 CA CYS A 25 7.544 -0.635 -1.148 1.00 1.00 C ATOM 318 C CYS A 25 8.608 -1.127 -2.124 1.00 1.00 C ATOM 319 O CYS A 25 9.806 -0.986 -1.878 1.00 1.00 O ATOM 320 CB CYS A 25 8.194 0.179 -0.027 1.00 1.00 C ATOM 321 SG CYS A 25 7.091 0.515 1.385 1.00 1.00 S ATOM 0 H CYS A 25 7.351 -2.584 -0.396 1.00 1.00 H new ATOM 0 HA CYS A 25 6.849 0.004 -1.693 1.00 1.00 H new ATOM 0 HB2 CYS A 25 9.074 -0.355 0.332 1.00 1.00 H new ATOM 0 HB3 CYS A 25 8.542 1.127 -0.436 1.00 1.00 H new ATOM 326 N ARG A 26 8.161 -1.705 -3.234 1.00 1.00 N ATOM 327 CA ARG A 26 9.073 -2.217 -4.250 1.00 1.00 C ATOM 328 C ARG A 26 9.954 -1.101 -4.803 1.00 1.00 C ATOM 329 O ARG A 26 10.000 -0.002 -4.249 1.00 1.00 O ATOM 330 CB ARG A 26 8.286 -2.873 -5.387 1.00 1.00 C ATOM 331 CG ARG A 26 8.940 -4.133 -5.932 1.00 1.00 C ATOM 332 CD ARG A 26 8.874 -4.184 -7.451 1.00 1.00 C ATOM 333 NE ARG A 26 7.498 -4.159 -7.940 1.00 1.00 N ATOM 334 CZ ARG A 26 6.702 -5.225 -7.973 1.00 1.00 C ATOM 335 NH1 ARG A 26 7.140 -6.403 -7.544 1.00 1.00 N ATOM 336 NH2 ARG A 26 5.464 -5.114 -8.435 1.00 1.00 N ATOM 0 H ARG A 26 7.173 -1.831 -3.453 1.00 1.00 H new ATOM 0 HA ARG A 26 9.715 -2.964 -3.783 1.00 1.00 H new ATOM 0 HB2 ARG A 26 7.285 -3.118 -5.031 1.00 1.00 H new ATOM 0 HB3 ARG A 26 8.169 -2.155 -6.198 1.00 1.00 H new ATOM 0 HG2 ARG A 26 9.981 -4.172 -5.611 1.00 1.00 H new ATOM 0 HG3 ARG A 26 8.445 -5.010 -5.516 1.00 1.00 H new ATOM 0 HD2 ARG A 26 9.422 -3.338 -7.866 1.00 1.00 H new ATOM 0 HD3 ARG A 26 9.368 -5.089 -7.805 1.00 1.00 H new ATOM 0 HE ARG A 26 7.125 -3.271 -8.276 1.00 1.00 H new ATOM 0 HH11 ARG A 26 8.091 -6.494 -7.187 1.00 1.00 H new ATOM 0 HH12 ARG A 26 6.525 -7.217 -7.572 1.00 1.00 H new ATOM 0 HH21 ARG A 26 5.122 -4.212 -8.765 1.00 1.00 H new ATOM 0 HH22 ARG A 26 4.854 -5.931 -8.460 1.00 1.00 H new ATOM 350 N SER A 27 10.654 -1.391 -5.895 1.00 1.00 N ATOM 351 CA SER A 27 11.535 -0.414 -6.522 1.00 1.00 C ATOM 352 C SER A 27 10.740 0.767 -7.072 1.00 1.00 C ATOM 353 O SER A 27 10.496 0.856 -8.276 1.00 1.00 O ATOM 354 CB SER A 27 12.341 -1.070 -7.645 1.00 1.00 C ATOM 355 OG SER A 27 13.536 -1.645 -7.147 1.00 1.00 O ATOM 0 H SER A 27 10.628 -2.296 -6.364 1.00 1.00 H new ATOM 0 HA SER A 27 12.221 -0.041 -5.761 1.00 1.00 H new ATOM 0 HB2 SER A 27 11.738 -1.839 -8.128 1.00 1.00 H new ATOM 0 HB3 SER A 27 12.581 -0.328 -8.406 1.00 1.00 H new ATOM 0 HG SER A 27 14.032 -2.059 -7.884 1.00 1.00 H new ATOM 361 N MET A 28 10.340 1.671 -6.184 1.00 1.00 N ATOM 362 CA MET A 28 9.573 2.847 -6.579 1.00 1.00 C ATOM 363 C MET A 28 9.241 3.711 -5.361 1.00 1.00 C ATOM 364 O MET A 28 8.739 3.205 -4.358 1.00 1.00 O ATOM 365 CB MET A 28 8.282 2.427 -7.288 1.00 1.00 C ATOM 366 CG MET A 28 8.344 2.571 -8.800 1.00 1.00 C ATOM 367 SD MET A 28 7.506 4.053 -9.392 1.00 1.00 S ATOM 368 CE MET A 28 8.852 4.895 -10.221 1.00 1.00 C ATOM 0 H MET A 28 10.535 1.612 -5.184 1.00 1.00 H new ATOM 0 HA MET A 28 10.181 3.434 -7.267 1.00 1.00 H new ATOM 0 HB2 MET A 28 8.062 1.389 -7.039 1.00 1.00 H new ATOM 0 HB3 MET A 28 7.456 3.028 -6.908 1.00 1.00 H new ATOM 0 HG2 MET A 28 9.387 2.597 -9.116 1.00 1.00 H new ATOM 0 HG3 MET A 28 7.893 1.694 -9.263 1.00 1.00 H new ATOM 0 HE1 MET A 28 8.490 5.833 -10.641 1.00 1.00 H new ATOM 0 HE2 MET A 28 9.648 5.101 -9.505 1.00 1.00 H new ATOM 0 HE3 MET A 28 9.238 4.264 -11.021 1.00 1.00 H new ATOM 378 N PRO A 29 9.517 5.029 -5.428 1.00 1.00 N ATOM 379 CA PRO A 29 9.242 5.951 -4.318 1.00 1.00 C ATOM 380 C PRO A 29 7.746 6.106 -4.050 1.00 1.00 C ATOM 381 O PRO A 29 7.186 7.193 -4.199 1.00 1.00 O ATOM 382 CB PRO A 29 9.842 7.287 -4.788 1.00 1.00 C ATOM 383 CG PRO A 29 10.723 6.945 -5.941 1.00 1.00 C ATOM 384 CD PRO A 29 10.121 5.725 -6.574 1.00 1.00 C ATOM 0 HA PRO A 29 9.667 5.589 -3.382 1.00 1.00 H new ATOM 0 HB2 PRO A 29 9.060 7.985 -5.086 1.00 1.00 H new ATOM 0 HB3 PRO A 29 10.409 7.765 -3.989 1.00 1.00 H new ATOM 0 HG2 PRO A 29 10.772 7.769 -6.652 1.00 1.00 H new ATOM 0 HG3 PRO A 29 11.742 6.749 -5.608 1.00 1.00 H new ATOM 0 HD2 PRO A 29 9.377 5.985 -7.327 1.00 1.00 H new ATOM 0 HD3 PRO A 29 10.875 5.112 -7.068 1.00 1.00 H new ATOM 392 N TYR A 30 7.103 5.013 -3.651 1.00 1.00 N ATOM 393 CA TYR A 30 5.672 5.027 -3.360 1.00 1.00 C ATOM 394 C TYR A 30 5.179 3.632 -2.993 1.00 1.00 C ATOM 395 O TYR A 30 4.841 2.834 -3.867 1.00 1.00 O ATOM 396 CB TYR A 30 4.886 5.555 -4.566 1.00 1.00 C ATOM 397 CG TYR A 30 3.949 6.697 -4.234 1.00 1.00 C ATOM 398 CD1 TYR A 30 3.309 6.768 -3.002 1.00 1.00 C ATOM 399 CD2 TYR A 30 3.705 7.706 -5.158 1.00 1.00 C ATOM 400 CE1 TYR A 30 2.453 7.811 -2.702 1.00 1.00 C ATOM 401 CE2 TYR A 30 2.851 8.752 -4.864 1.00 1.00 C ATOM 402 CZ TYR A 30 2.228 8.800 -3.635 1.00 1.00 C ATOM 403 OH TYR A 30 1.378 9.840 -3.339 1.00 1.00 O ATOM 0 H TYR A 30 7.550 4.105 -3.521 1.00 1.00 H new ATOM 0 HA TYR A 30 5.508 5.689 -2.510 1.00 1.00 H new ATOM 0 HB2 TYR A 30 5.590 5.886 -5.330 1.00 1.00 H new ATOM 0 HB3 TYR A 30 4.308 4.737 -4.997 1.00 1.00 H new ATOM 0 HD1 TYR A 30 3.483 5.996 -2.267 1.00 1.00 H new ATOM 0 HD2 TYR A 30 4.191 7.672 -6.122 1.00 1.00 H new ATOM 0 HE1 TYR A 30 1.963 7.851 -1.741 1.00 1.00 H new ATOM 0 HE2 TYR A 30 2.672 9.528 -5.593 1.00 1.00 H new ATOM 0 HH TYR A 30 1.331 10.451 -4.103 1.00 1.00 H new ATOM 413 N CYS A 31 5.132 3.344 -1.696 1.00 1.00 N ATOM 414 CA CYS A 31 4.678 2.061 -1.213 1.00 1.00 C ATOM 415 C CYS A 31 3.268 1.763 -1.712 1.00 1.00 C ATOM 416 O CYS A 31 2.400 2.636 -1.702 1.00 1.00 O ATOM 417 CB CYS A 31 4.717 2.070 0.309 1.00 1.00 C ATOM 418 SG CYS A 31 6.372 2.376 1.007 1.00 1.00 S ATOM 0 H CYS A 31 5.408 3.995 -0.960 1.00 1.00 H new ATOM 0 HA CYS A 31 5.334 1.277 -1.592 1.00 1.00 H new ATOM 0 HB2 CYS A 31 4.033 2.835 0.675 1.00 1.00 H new ATOM 0 HB3 CYS A 31 4.350 1.112 0.677 1.00 1.00 H new ATOM 423 N ARG A 32 3.047 0.531 -2.158 1.00 1.00 N ATOM 424 CA ARG A 32 1.740 0.132 -2.671 1.00 1.00 C ATOM 425 C ARG A 32 1.001 -0.745 -1.667 1.00 1.00 C ATOM 426 O ARG A 32 1.603 -1.577 -0.991 1.00 1.00 O ATOM 427 CB ARG A 32 1.878 -0.610 -4.008 1.00 1.00 C ATOM 428 CG ARG A 32 3.308 -0.721 -4.518 1.00 1.00 C ATOM 429 CD ARG A 32 3.374 -1.461 -5.845 1.00 1.00 C ATOM 430 NE ARG A 32 4.351 -2.547 -5.818 1.00 1.00 N ATOM 431 CZ ARG A 32 4.125 -3.733 -5.258 1.00 1.00 C ATOM 432 NH1 ARG A 32 2.959 -3.990 -4.679 1.00 1.00 N ATOM 433 NH2 ARG A 32 5.068 -4.665 -5.277 1.00 1.00 N ATOM 0 H ARG A 32 3.752 -0.206 -2.175 1.00 1.00 H new ATOM 0 HA ARG A 32 1.161 1.041 -2.832 1.00 1.00 H new ATOM 0 HB2 ARG A 32 1.465 -1.613 -3.898 1.00 1.00 H new ATOM 0 HB3 ARG A 32 1.276 -0.098 -4.758 1.00 1.00 H new ATOM 0 HG2 ARG A 32 3.731 0.277 -4.636 1.00 1.00 H new ATOM 0 HG3 ARG A 32 3.919 -1.241 -3.780 1.00 1.00 H new ATOM 0 HD2 ARG A 32 2.390 -1.864 -6.084 1.00 1.00 H new ATOM 0 HD3 ARG A 32 3.633 -0.760 -6.639 1.00 1.00 H new ATOM 0 HE ARG A 32 5.259 -2.387 -6.254 1.00 1.00 H new ATOM 0 HH11 ARG A 32 2.230 -3.277 -4.661 1.00 1.00 H new ATOM 0 HH12 ARG A 32 2.792 -4.901 -4.251 1.00 1.00 H new ATOM 0 HH21 ARG A 32 5.966 -4.473 -5.721 1.00 1.00 H new ATOM 0 HH22 ARG A 32 4.895 -5.574 -4.848 1.00 1.00 H new ATOM 447 N CYS A 33 -0.311 -0.557 -1.585 1.00 1.00 N ATOM 448 CA CYS A 33 -1.139 -1.336 -0.673 1.00 1.00 C ATOM 449 C CYS A 33 -2.013 -2.313 -1.451 1.00 1.00 C ATOM 450 O CYS A 33 -2.754 -1.912 -2.349 1.00 1.00 O ATOM 451 CB CYS A 33 -2.010 -0.411 0.182 1.00 1.00 C ATOM 452 SG CYS A 33 -1.907 -0.741 1.971 1.00 1.00 S ATOM 0 H CYS A 33 -0.824 0.128 -2.139 1.00 1.00 H new ATOM 0 HA CYS A 33 -0.483 -1.904 -0.013 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -1.716 0.622 -0.004 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -3.048 -0.510 -0.136 1.00 1.00 H new ATOM 457 N ARG A 34 -1.919 -3.594 -1.108 1.00 1.00 N ATOM 458 CA ARG A 34 -2.700 -4.623 -1.787 1.00 1.00 C ATOM 459 C ARG A 34 -2.949 -5.814 -0.870 1.00 1.00 C ATOM 460 O ARG A 34 -2.378 -5.904 0.213 1.00 1.00 O ATOM 461 CB ARG A 34 -1.977 -5.084 -3.054 1.00 1.00 C ATOM 462 CG ARG A 34 -2.916 -5.488 -4.179 1.00 1.00 C ATOM 463 CD ARG A 34 -2.187 -5.564 -5.511 1.00 1.00 C ATOM 464 NE ARG A 34 -3.023 -5.109 -6.620 1.00 1.00 N ATOM 465 CZ ARG A 34 -2.703 -5.266 -7.902 1.00 1.00 C ATOM 466 NH1 ARG A 34 -1.569 -5.866 -8.242 1.00 1.00 N ATOM 467 NH2 ARG A 34 -3.520 -4.823 -8.848 1.00 1.00 N ATOM 0 H ARG A 34 -1.312 -3.944 -0.367 1.00 1.00 H new ATOM 0 HA ARG A 34 -3.663 -4.192 -2.060 1.00 1.00 H new ATOM 0 HB2 ARG A 34 -1.328 -4.281 -3.404 1.00 1.00 H new ATOM 0 HB3 ARG A 34 -1.334 -5.929 -2.808 1.00 1.00 H new ATOM 0 HG2 ARG A 34 -3.363 -6.456 -3.952 1.00 1.00 H new ATOM 0 HG3 ARG A 34 -3.732 -4.769 -4.250 1.00 1.00 H new ATOM 0 HD2 ARG A 34 -1.284 -4.956 -5.465 1.00 1.00 H new ATOM 0 HD3 ARG A 34 -1.871 -6.591 -5.693 1.00 1.00 H new ATOM 0 HE ARG A 34 -3.903 -4.644 -6.398 1.00 1.00 H new ATOM 0 HH11 ARG A 34 -0.937 -6.210 -7.519 1.00 1.00 H new ATOM 0 HH12 ARG A 34 -1.329 -5.983 -9.226 1.00 1.00 H new ATOM 0 HH21 ARG A 34 -4.393 -4.362 -8.593 1.00 1.00 H new ATOM 0 HH22 ARG A 34 -3.275 -4.943 -9.831 1.00 1.00 H new ATOM 481 N ASN A 35 -3.807 -6.730 -1.312 1.00 1.00 N ATOM 482 CA ASN A 35 -4.135 -7.919 -0.529 1.00 1.00 C ATOM 483 C ASN A 35 -2.879 -8.583 0.031 1.00 1.00 C ATOM 484 O ASN A 35 -1.760 -8.245 -0.356 1.00 1.00 O ATOM 485 CB ASN A 35 -4.916 -8.917 -1.387 1.00 1.00 C ATOM 486 CG ASN A 35 -5.728 -9.888 -0.552 1.00 1.00 C ATOM 487 OD1 ASN A 35 -6.408 -9.492 0.394 1.00 1.00 O ATOM 488 ND2 ASN A 35 -5.660 -11.168 -0.900 1.00 1.00 N ATOM 0 H ASN A 35 -4.288 -6.672 -2.209 1.00 1.00 H new ATOM 0 HA ASN A 35 -4.753 -7.604 0.312 1.00 1.00 H new ATOM 0 HB2 ASN A 35 -5.582 -8.373 -2.056 1.00 1.00 H new ATOM 0 HB3 ASN A 35 -4.220 -9.475 -2.014 1.00 1.00 H new ATOM 0 HD21 ASN A 35 -6.185 -11.868 -0.375 1.00 1.00 H new ATOM 0 HD22 ASN A 35 -5.083 -11.451 -1.692 1.00 1.00 H new ATOM 495 N ASN A 36 -3.075 -9.525 0.948 1.00 1.00 N ATOM 496 CA ASN A 36 -1.958 -10.233 1.568 1.00 1.00 C ATOM 497 C ASN A 36 -1.274 -11.160 0.569 1.00 1.00 C ATOM 498 O ASN A 36 -0.200 -10.849 0.054 1.00 1.00 O ATOM 499 CB ASN A 36 -2.425 -11.031 2.795 1.00 1.00 C ATOM 500 CG ASN A 36 -3.827 -11.596 2.646 1.00 1.00 C ATOM 501 OD1 ASN A 36 -4.161 -12.200 1.627 1.00 1.00 O ATOM 502 ND2 ASN A 36 -4.655 -11.400 3.666 1.00 1.00 N ATOM 0 H ASN A 36 -3.995 -9.816 1.279 1.00 1.00 H new ATOM 0 HA ASN A 36 -1.236 -9.485 1.895 1.00 1.00 H new ATOM 0 HB2 ASN A 36 -1.728 -11.850 2.974 1.00 1.00 H new ATOM 0 HB3 ASN A 36 -2.392 -10.386 3.673 1.00 1.00 H new ATOM 0 HD21 ASN A 36 -5.610 -11.756 3.623 1.00 1.00 H new ATOM 0 HD22 ASN A 36 -4.336 -10.893 4.492 1.00 1.00 H new ATOM 509 N SER A 37 -1.901 -12.294 0.301 1.00 1.00 N ATOM 510 CA SER A 37 -1.356 -13.269 -0.636 1.00 1.00 C ATOM 511 C SER A 37 -2.115 -13.236 -1.958 1.00 1.00 C ATOM 512 O SER A 37 -3.358 -13.110 -1.924 1.00 1.00 O ATOM 513 CB SER A 37 -1.417 -14.675 -0.035 1.00 1.00 C ATOM 514 OG SER A 37 -0.930 -15.642 -0.949 1.00 1.00 O ATOM 0 H SER A 37 -2.791 -12.565 0.720 1.00 1.00 H new ATOM 0 HA SER A 37 -0.315 -13.008 -0.828 1.00 1.00 H new ATOM 0 HB2 SER A 37 -0.828 -14.708 0.882 1.00 1.00 H new ATOM 0 HB3 SER A 37 -2.445 -14.913 0.238 1.00 1.00 H new ATOM 0 HG SER A 37 -0.978 -16.532 -0.541 1.00 1.00 H new