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 Set 1.1: A 35 ASN : amide:sc= -2.83 K(o=-2.6,f=-0.99!) USER MOD Set 1.2: A 36 ASN : amide:sc= 0.184 K(o=-2.6,f=-9.3!) USER MOD Single : A 7 GLN : amide:sc= -0.175 X(o=-0.18,f=-0.65) USER MOD Single : A 11 SER OG : rot -106:sc= -0.598 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= -0.007 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl -168:sc= -0.0188 (180deg=-0.12) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 -10.185 2.743 4.855 1.00 1.00 N ATOM 14 CA CYS A 2 -8.941 2.091 4.462 1.00 1.00 C ATOM 15 C CYS A 2 -8.718 2.204 2.958 1.00 1.00 C ATOM 16 O CYS A 2 -9.638 2.523 2.206 1.00 1.00 O ATOM 17 CB CYS A 2 -8.958 0.619 4.879 1.00 1.00 C ATOM 18 SG CYS A 2 -10.296 -0.354 4.117 1.00 1.00 S ATOM 0 HA CYS A 2 -8.120 2.596 4.971 1.00 1.00 H new ATOM 0 HB2 CYS A 2 -8.001 0.167 4.618 1.00 1.00 H new ATOM 0 HB3 CYS A 2 -9.053 0.561 5.963 1.00 1.00 H new ATOM 23 N VAL A 3 -7.489 1.942 2.528 1.00 1.00 N ATOM 24 CA VAL A 3 -7.141 2.017 1.114 1.00 1.00 C ATOM 25 C VAL A 3 -7.539 0.742 0.378 1.00 1.00 C ATOM 26 O VAL A 3 -7.511 -0.349 0.946 1.00 1.00 O ATOM 27 CB VAL A 3 -5.633 2.259 0.919 1.00 1.00 C ATOM 28 CG1 VAL A 3 -5.252 3.659 1.376 1.00 1.00 C ATOM 29 CG2 VAL A 3 -4.824 1.208 1.663 1.00 1.00 C ATOM 0 H VAL A 3 -6.717 1.676 3.139 1.00 1.00 H new ATOM 0 HA VAL A 3 -7.694 2.859 0.698 1.00 1.00 H new ATOM 0 HB VAL A 3 -5.405 2.175 -0.144 1.00 1.00 H new ATOM 0 HG11 VAL A 3 -4.183 3.811 1.230 1.00 1.00 H new ATOM 0 HG12 VAL A 3 -5.806 4.395 0.793 1.00 1.00 H new ATOM 0 HG13 VAL A 3 -5.494 3.775 2.432 1.00 1.00 H new ATOM 0 HG21 VAL A 3 -3.760 1.395 1.514 1.00 1.00 H new ATOM 0 HG22 VAL A 3 -5.055 1.257 2.727 1.00 1.00 H new ATOM 0 HG23 VAL A 3 -5.076 0.218 1.282 1.00 1.00 H new ATOM 39 N GLY A 4 -7.911 0.889 -0.890 1.00 1.00 N ATOM 40 CA GLY A 4 -8.311 -0.257 -1.686 1.00 1.00 C ATOM 41 C GLY A 4 -7.132 -1.105 -2.121 1.00 1.00 C ATOM 42 O GLY A 4 -6.055 -1.036 -1.528 1.00 1.00 O ATOM 0 H GLY A 4 -7.943 1.783 -1.381 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -9.003 -0.871 -1.110 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -8.850 0.088 -2.568 1.00 1.00 H new ATOM 46 N ASP A 5 -7.338 -1.909 -3.159 1.00 1.00 N ATOM 47 CA ASP A 5 -6.286 -2.778 -3.676 1.00 1.00 C ATOM 48 C ASP A 5 -5.366 -2.017 -4.626 1.00 1.00 C ATOM 49 O ASP A 5 -5.823 -1.218 -5.442 1.00 1.00 O ATOM 50 CB ASP A 5 -6.899 -3.981 -4.396 1.00 1.00 C ATOM 51 CG ASP A 5 -5.893 -5.091 -4.627 1.00 1.00 C ATOM 52 OD1 ASP A 5 -5.099 -4.983 -5.585 1.00 1.00 O ATOM 53 OD2 ASP A 5 -5.899 -6.069 -3.850 1.00 1.00 O ATOM 0 H ASP A 5 -8.224 -1.977 -3.659 1.00 1.00 H new ATOM 0 HA ASP A 5 -5.693 -3.130 -2.832 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -7.732 -4.366 -3.809 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -7.306 -3.659 -5.354 1.00 1.00 H new ATOM 58 N GLY A 6 -4.066 -2.271 -4.511 1.00 1.00 N ATOM 59 CA GLY A 6 -3.098 -1.603 -5.363 1.00 1.00 C ATOM 60 C GLY A 6 -3.020 -0.108 -5.108 1.00 1.00 C ATOM 61 O GLY A 6 -2.429 0.630 -5.895 1.00 1.00 O ATOM 0 H GLY A 6 -3.665 -2.928 -3.842 1.00 1.00 H new ATOM 0 HA2 GLY A 6 -2.115 -2.046 -5.204 1.00 1.00 H new ATOM 0 HA3 GLY A 6 -3.360 -1.775 -6.407 1.00 1.00 H new ATOM 65 N GLN A 7 -3.617 0.340 -4.007 1.00 1.00 N ATOM 66 CA GLN A 7 -3.611 1.756 -3.656 1.00 1.00 C ATOM 67 C GLN A 7 -2.218 2.210 -3.229 1.00 1.00 C ATOM 68 O GLN A 7 -1.601 1.606 -2.351 1.00 1.00 O ATOM 69 CB GLN A 7 -4.612 2.026 -2.532 1.00 1.00 C ATOM 70 CG GLN A 7 -5.185 3.435 -2.552 1.00 1.00 C ATOM 71 CD GLN A 7 -6.663 3.460 -2.888 1.00 1.00 C ATOM 72 OE1 GLN A 7 -7.155 2.619 -3.640 1.00 1.00 O ATOM 73 NE2 GLN A 7 -7.380 4.429 -2.331 1.00 1.00 N ATOM 0 H GLN A 7 -4.111 -0.257 -3.343 1.00 1.00 H new ATOM 0 HA GLN A 7 -3.901 2.323 -4.540 1.00 1.00 H new ATOM 0 HB2 GLN A 7 -5.430 1.309 -2.605 1.00 1.00 H new ATOM 0 HB3 GLN A 7 -4.123 1.855 -1.573 1.00 1.00 H new ATOM 0 HG2 GLN A 7 -5.030 3.900 -1.578 1.00 1.00 H new ATOM 0 HG3 GLN A 7 -4.640 4.034 -3.282 1.00 1.00 H new ATOM 0 HE21 GLN A 7 -6.931 5.105 -1.713 1.00 1.00 H new ATOM 0 HE22 GLN A 7 -8.380 4.497 -2.521 1.00 1.00 H new ATOM 82 N ARG A 8 -1.731 3.282 -3.848 1.00 1.00 N ATOM 83 CA ARG A 8 -0.415 3.817 -3.520 1.00 1.00 C ATOM 84 C ARG A 8 -0.425 4.457 -2.135 1.00 1.00 C ATOM 85 O ARG A 8 -1.051 5.497 -1.928 1.00 1.00 O ATOM 86 CB ARG A 8 0.025 4.845 -4.567 1.00 1.00 C ATOM 87 CG ARG A 8 1.037 4.303 -5.564 1.00 1.00 C ATOM 88 CD ARG A 8 0.378 3.928 -6.882 1.00 1.00 C ATOM 89 NE ARG A 8 0.689 4.886 -7.940 1.00 1.00 N ATOM 90 CZ ARG A 8 1.912 5.079 -8.430 1.00 1.00 C ATOM 91 NH1 ARG A 8 2.939 4.382 -7.960 1.00 1.00 N ATOM 92 NH2 ARG A 8 2.108 5.971 -9.391 1.00 1.00 N ATOM 0 H ARG A 8 -2.227 3.795 -4.577 1.00 1.00 H new ATOM 0 HA ARG A 8 0.295 2.990 -3.519 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -0.853 5.198 -5.108 1.00 1.00 H new ATOM 0 HB3 ARG A 8 0.455 5.708 -4.059 1.00 1.00 H new ATOM 0 HG2 ARG A 8 1.809 5.051 -5.743 1.00 1.00 H new ATOM 0 HG3 ARG A 8 1.532 3.428 -5.142 1.00 1.00 H new ATOM 0 HD2 ARG A 8 0.709 2.934 -7.183 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -0.702 3.876 -6.746 1.00 1.00 H new ATOM 0 HE ARG A 8 -0.076 5.440 -8.326 1.00 1.00 H new ATOM 0 HH11 ARG A 8 2.793 3.695 -7.220 1.00 1.00 H new ATOM 0 HH12 ARG A 8 3.874 4.533 -8.339 1.00 1.00 H new ATOM 0 HH21 ARG A 8 1.322 6.510 -9.755 1.00 1.00 H new ATOM 0 HH22 ARG A 8 3.045 6.119 -9.766 1.00 1.00 H new ATOM 106 N CYS A 9 0.271 3.833 -1.189 1.00 1.00 N ATOM 107 CA CYS A 9 0.339 4.350 0.175 1.00 1.00 C ATOM 108 C CYS A 9 0.781 5.811 0.178 1.00 1.00 C ATOM 109 O CYS A 9 1.726 6.182 -0.518 1.00 1.00 O ATOM 110 CB CYS A 9 1.301 3.510 1.018 1.00 1.00 C ATOM 111 SG CYS A 9 0.674 1.847 1.427 1.00 1.00 S ATOM 0 H CYS A 9 0.795 2.971 -1.341 1.00 1.00 H new ATOM 0 HA CYS A 9 -0.658 4.288 0.611 1.00 1.00 H new ATOM 0 HB2 CYS A 9 2.244 3.409 0.481 1.00 1.00 H new ATOM 0 HB3 CYS A 9 1.516 4.043 1.944 1.00 1.00 H new ATOM 116 N ALA A 10 0.088 6.635 0.960 1.00 1.00 N ATOM 117 CA ALA A 10 0.400 8.061 1.052 1.00 1.00 C ATOM 118 C ALA A 10 1.904 8.301 1.156 1.00 1.00 C ATOM 119 O ALA A 10 2.618 7.527 1.791 1.00 1.00 O ATOM 120 CB ALA A 10 -0.317 8.681 2.241 1.00 1.00 C ATOM 0 H ALA A 10 -0.696 6.339 1.541 1.00 1.00 H new ATOM 0 HA ALA A 10 0.051 8.538 0.136 1.00 1.00 H new ATOM 0 HB1 ALA A 10 -0.076 9.743 2.298 1.00 1.00 H new ATOM 0 HB2 ALA A 10 -1.393 8.559 2.121 1.00 1.00 H new ATOM 0 HB3 ALA A 10 0.004 8.186 3.158 1.00 1.00 H new ATOM 126 N SER A 11 2.367 9.385 0.530 1.00 1.00 N ATOM 127 CA SER A 11 3.778 9.760 0.536 1.00 1.00 C ATOM 128 C SER A 11 4.701 8.537 0.512 1.00 1.00 C ATOM 129 O SER A 11 5.072 8.054 -0.558 1.00 1.00 O ATOM 130 CB SER A 11 4.060 10.640 1.745 1.00 1.00 C ATOM 131 OG SER A 11 5.406 10.525 2.177 1.00 1.00 O ATOM 0 H SER A 11 1.772 10.026 0.005 1.00 1.00 H new ATOM 0 HA SER A 11 3.988 10.320 -0.375 1.00 1.00 H new ATOM 0 HB2 SER A 11 3.846 11.679 1.496 1.00 1.00 H new ATOM 0 HB3 SER A 11 3.392 10.363 2.560 1.00 1.00 H new ATOM 0 HG SER A 11 5.440 10.003 3.006 1.00 1.00 H new ATOM 137 N TRP A 12 5.065 8.038 1.690 1.00 1.00 N ATOM 138 CA TRP A 12 5.939 6.873 1.788 1.00 1.00 C ATOM 139 C TRP A 12 5.361 5.825 2.738 1.00 1.00 C ATOM 140 O TRP A 12 5.585 4.628 2.563 1.00 1.00 O ATOM 141 CB TRP A 12 7.342 7.283 2.253 1.00 1.00 C ATOM 142 CG TRP A 12 7.367 8.535 3.079 1.00 1.00 C ATOM 143 CD1 TRP A 12 6.684 8.768 4.237 1.00 1.00 C ATOM 144 CD2 TRP A 12 8.113 9.726 2.805 1.00 1.00 C ATOM 145 NE1 TRP A 12 6.959 10.032 4.701 1.00 1.00 N ATOM 146 CE2 TRP A 12 7.834 10.640 3.840 1.00 1.00 C ATOM 147 CE3 TRP A 12 8.990 10.109 1.787 1.00 1.00 C ATOM 148 CZ2 TRP A 12 8.402 11.911 3.884 1.00 1.00 C ATOM 149 CZ3 TRP A 12 9.553 11.371 1.832 1.00 1.00 C ATOM 150 CH2 TRP A 12 9.257 12.258 2.874 1.00 1.00 C ATOM 0 H TRP A 12 4.769 8.421 2.588 1.00 1.00 H new ATOM 0 HA TRP A 12 6.011 6.433 0.793 1.00 1.00 H new ATOM 0 HB2 TRP A 12 7.774 6.468 2.833 1.00 1.00 H new ATOM 0 HB3 TRP A 12 7.977 7.424 1.379 1.00 1.00 H new ATOM 0 HD1 TRP A 12 6.024 8.062 4.719 1.00 1.00 H new ATOM 0 HE1 TRP A 12 6.574 10.449 5.548 1.00 1.00 H new ATOM 0 HE3 TRP A 12 9.224 9.431 0.979 1.00 1.00 H new ATOM 0 HZ2 TRP A 12 8.176 12.598 4.686 1.00 1.00 H new ATOM 0 HZ3 TRP A 12 10.232 11.678 1.050 1.00 1.00 H new ATOM 0 HH2 TRP A 12 9.713 13.237 2.881 1.00 1.00 H new ATOM 161 N SER A 13 4.617 6.278 3.744 1.00 1.00 N ATOM 162 CA SER A 13 4.013 5.373 4.715 1.00 1.00 C ATOM 163 C SER A 13 3.189 6.147 5.740 1.00 1.00 C ATOM 164 O SER A 13 3.573 6.257 6.905 1.00 1.00 O ATOM 165 CB SER A 13 5.094 4.553 5.423 1.00 1.00 C ATOM 166 OG SER A 13 6.257 5.330 5.650 1.00 1.00 O ATOM 0 H SER A 13 4.419 7.265 3.907 1.00 1.00 H new ATOM 0 HA SER A 13 3.349 4.695 4.179 1.00 1.00 H new ATOM 0 HB2 SER A 13 4.710 4.182 6.373 1.00 1.00 H new ATOM 0 HB3 SER A 13 5.347 3.681 4.820 1.00 1.00 H new ATOM 0 HG SER A 13 6.932 4.784 6.105 1.00 1.00 H new ATOM 172 N GLY A 14 2.057 6.683 5.298 1.00 1.00 N ATOM 173 CA GLY A 14 1.198 7.441 6.188 1.00 1.00 C ATOM 174 C GLY A 14 0.039 6.623 6.721 1.00 1.00 C ATOM 175 O GLY A 14 0.116 6.079 7.823 1.00 1.00 O ATOM 0 H GLY A 14 1.719 6.606 4.339 1.00 1.00 H new ATOM 0 HA2 GLY A 14 1.788 7.815 7.025 1.00 1.00 H new ATOM 0 HA3 GLY A 14 0.810 8.311 5.658 1.00 1.00 H new ATOM 179 N PRO A 15 -1.060 6.520 5.957 1.00 1.00 N ATOM 180 CA PRO A 15 -2.239 5.761 6.375 1.00 1.00 C ATOM 181 C PRO A 15 -2.002 4.256 6.347 1.00 1.00 C ATOM 182 O PRO A 15 -1.000 3.784 5.809 1.00 1.00 O ATOM 183 CB PRO A 15 -3.299 6.157 5.347 1.00 1.00 C ATOM 184 CG PRO A 15 -2.525 6.537 4.133 1.00 1.00 C ATOM 185 CD PRO A 15 -1.241 7.141 4.631 1.00 1.00 C ATOM 0 HA PRO A 15 -2.521 5.982 7.404 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -3.979 5.330 5.141 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -3.907 6.988 5.705 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -2.329 5.666 3.507 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -3.081 7.250 3.523 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -0.407 6.917 3.966 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -1.309 8.227 4.702 1.00 1.00 H new ATOM 193 N TYR A 16 -2.931 3.506 6.931 1.00 1.00 N ATOM 194 CA TYR A 16 -2.825 2.053 6.975 1.00 1.00 C ATOM 195 C TYR A 16 -3.645 1.412 5.860 1.00 1.00 C ATOM 196 O TYR A 16 -4.146 2.098 4.969 1.00 1.00 O ATOM 197 CB TYR A 16 -3.294 1.526 8.333 1.00 1.00 C ATOM 198 CG TYR A 16 -2.767 2.321 9.507 1.00 1.00 C ATOM 199 CD1 TYR A 16 -1.543 2.011 10.086 1.00 1.00 C ATOM 200 CD2 TYR A 16 -3.495 3.379 10.036 1.00 1.00 C ATOM 201 CE1 TYR A 16 -1.059 2.735 11.160 1.00 1.00 C ATOM 202 CE2 TYR A 16 -3.017 4.107 11.109 1.00 1.00 C ATOM 203 CZ TYR A 16 -1.799 3.781 11.667 1.00 1.00 C ATOM 204 OH TYR A 16 -1.320 4.504 12.735 1.00 1.00 O ATOM 0 H TYR A 16 -3.766 3.881 7.381 1.00 1.00 H new ATOM 0 HA TYR A 16 -1.778 1.788 6.831 1.00 1.00 H new ATOM 0 HB2 TYR A 16 -4.384 1.534 8.360 1.00 1.00 H new ATOM 0 HB3 TYR A 16 -2.980 0.487 8.438 1.00 1.00 H new ATOM 0 HD1 TYR A 16 -0.960 1.192 9.691 1.00 1.00 H new ATOM 0 HD2 TYR A 16 -4.450 3.637 9.602 1.00 1.00 H new ATOM 0 HE1 TYR A 16 -0.105 2.482 11.599 1.00 1.00 H new ATOM 0 HE2 TYR A 16 -3.595 4.927 11.509 1.00 1.00 H new ATOM 0 HH TYR A 16 -1.962 5.207 12.969 1.00 1.00 H new ATOM 214 N CYS A 17 -3.776 0.091 5.917 1.00 1.00 N ATOM 215 CA CYS A 17 -4.535 -0.649 4.915 1.00 1.00 C ATOM 216 C CYS A 17 -5.756 -1.314 5.540 1.00 1.00 C ATOM 217 O CYS A 17 -5.864 -1.416 6.762 1.00 1.00 O ATOM 218 CB CYS A 17 -3.646 -1.703 4.249 1.00 1.00 C ATOM 219 SG CYS A 17 -3.671 -1.655 2.428 1.00 1.00 S ATOM 0 H CYS A 17 -3.366 -0.490 6.648 1.00 1.00 H new ATOM 0 HA CYS A 17 -4.878 0.057 4.158 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -2.620 -1.566 4.591 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -3.963 -2.692 4.580 1.00 1.00 H new ATOM 224 N CYS A 18 -6.672 -1.763 4.690 1.00 1.00 N ATOM 225 CA CYS A 18 -7.888 -2.419 5.148 1.00 1.00 C ATOM 226 C CYS A 18 -7.566 -3.577 6.084 1.00 1.00 C ATOM 227 O CYS A 18 -6.406 -3.821 6.418 1.00 1.00 O ATOM 228 CB CYS A 18 -8.697 -2.928 3.953 1.00 1.00 C ATOM 229 SG CYS A 18 -9.319 -1.611 2.858 1.00 1.00 S ATOM 0 H CYS A 18 -6.594 -1.684 3.676 1.00 1.00 H new ATOM 0 HA CYS A 18 -8.479 -1.686 5.697 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -8.075 -3.607 3.370 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -9.543 -3.508 4.322 1.00 1.00 H new ATOM 234 N ASP A 19 -8.604 -4.283 6.502 1.00 1.00 N ATOM 235 CA ASP A 19 -8.447 -5.420 7.402 1.00 1.00 C ATOM 236 C ASP A 19 -8.075 -6.679 6.627 1.00 1.00 C ATOM 237 O ASP A 19 -8.938 -7.488 6.284 1.00 1.00 O ATOM 238 CB ASP A 19 -9.737 -5.655 8.191 1.00 1.00 C ATOM 239 CG ASP A 19 -9.473 -6.189 9.585 1.00 1.00 C ATOM 240 OD1 ASP A 19 -8.860 -7.271 9.700 1.00 1.00 O ATOM 241 OD2 ASP A 19 -9.879 -5.526 10.562 1.00 1.00 O ATOM 0 H ASP A 19 -9.569 -4.090 6.233 1.00 1.00 H new ATOM 0 HA ASP A 19 -7.640 -5.192 8.098 1.00 1.00 H new ATOM 0 HB2 ASP A 19 -10.292 -4.719 8.262 1.00 1.00 H new ATOM 0 HB3 ASP A 19 -10.368 -6.359 7.649 1.00 1.00 H new ATOM 246 N GLY A 20 -6.784 -6.840 6.355 1.00 1.00 N ATOM 247 CA GLY A 20 -6.321 -8.003 5.623 1.00 1.00 C ATOM 248 C GLY A 20 -5.235 -7.666 4.621 1.00 1.00 C ATOM 249 O GLY A 20 -4.412 -8.516 4.280 1.00 1.00 O ATOM 0 H GLY A 20 -6.051 -6.186 6.629 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -5.943 -8.744 6.327 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -7.163 -8.459 5.102 1.00 1.00 H new ATOM 253 N TYR A 21 -5.231 -6.425 4.145 1.00 1.00 N ATOM 254 CA TYR A 21 -4.236 -5.984 3.175 1.00 1.00 C ATOM 255 C TYR A 21 -3.010 -5.405 3.876 1.00 1.00 C ATOM 256 O TYR A 21 -3.025 -5.175 5.085 1.00 1.00 O ATOM 257 CB TYR A 21 -4.833 -4.937 2.228 1.00 1.00 C ATOM 258 CG TYR A 21 -6.180 -5.318 1.640 1.00 1.00 C ATOM 259 CD1 TYR A 21 -6.661 -6.621 1.715 1.00 1.00 C ATOM 260 CD2 TYR A 21 -6.968 -4.366 1.004 1.00 1.00 C ATOM 261 CE1 TYR A 21 -7.886 -6.963 1.174 1.00 1.00 C ATOM 262 CE2 TYR A 21 -8.194 -4.701 0.462 1.00 1.00 C ATOM 263 CZ TYR A 21 -8.649 -6.000 0.549 1.00 1.00 C ATOM 264 OH TYR A 21 -9.869 -6.336 0.010 1.00 1.00 O ATOM 0 H TYR A 21 -5.905 -5.708 4.415 1.00 1.00 H new ATOM 0 HA TYR A 21 -3.928 -6.854 2.595 1.00 1.00 H new ATOM 0 HB2 TYR A 21 -4.939 -3.996 2.767 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -4.131 -4.760 1.413 1.00 1.00 H new ATOM 0 HD1 TYR A 21 -6.067 -7.379 2.204 1.00 1.00 H new ATOM 0 HD2 TYR A 21 -6.616 -3.347 0.932 1.00 1.00 H new ATOM 0 HE1 TYR A 21 -8.244 -7.980 1.241 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -8.794 -3.948 -0.028 1.00 1.00 H new ATOM 0 HH TYR A 21 -10.279 -5.542 -0.392 1.00 1.00 H new ATOM 274 N TYR A 22 -1.955 -5.165 3.104 1.00 1.00 N ATOM 275 CA TYR A 22 -0.719 -4.606 3.641 1.00 1.00 C ATOM 276 C TYR A 22 -0.171 -3.533 2.708 1.00 1.00 C ATOM 277 O TYR A 22 -0.696 -3.322 1.615 1.00 1.00 O ATOM 278 CB TYR A 22 0.330 -5.703 3.834 1.00 1.00 C ATOM 279 CG TYR A 22 -0.189 -6.932 4.547 1.00 1.00 C ATOM 280 CD1 TYR A 22 -0.938 -6.820 5.712 1.00 1.00 C ATOM 281 CD2 TYR A 22 0.075 -8.205 4.057 1.00 1.00 C ATOM 282 CE1 TYR A 22 -1.410 -7.941 6.367 1.00 1.00 C ATOM 283 CE2 TYR A 22 -0.393 -9.331 4.707 1.00 1.00 C ATOM 284 CZ TYR A 22 -1.135 -9.194 5.861 1.00 1.00 C ATOM 285 OH TYR A 22 -1.602 -10.312 6.512 1.00 1.00 O ATOM 0 H TYR A 22 -1.931 -5.350 2.101 1.00 1.00 H new ATOM 0 HA TYR A 22 -0.943 -4.157 4.609 1.00 1.00 H new ATOM 0 HB2 TYR A 22 0.716 -5.998 2.858 1.00 1.00 H new ATOM 0 HB3 TYR A 22 1.168 -5.295 4.399 1.00 1.00 H new ATOM 0 HD1 TYR A 22 -1.155 -5.840 6.112 1.00 1.00 H new ATOM 0 HD2 TYR A 22 0.656 -8.316 3.153 1.00 1.00 H new ATOM 0 HE1 TYR A 22 -1.992 -7.837 7.271 1.00 1.00 H new ATOM 0 HE2 TYR A 22 -0.179 -10.313 4.313 1.00 1.00 H new ATOM 0 HH TYR A 22 -1.322 -11.115 6.025 1.00 1.00 H new ATOM 295 N CYS A 23 0.889 -2.861 3.142 1.00 1.00 N ATOM 296 CA CYS A 23 1.509 -1.813 2.340 1.00 1.00 C ATOM 297 C CYS A 23 2.909 -2.225 1.897 1.00 1.00 C ATOM 298 O CYS A 23 3.816 -2.361 2.718 1.00 1.00 O ATOM 299 CB CYS A 23 1.574 -0.503 3.129 1.00 1.00 C ATOM 300 SG CYS A 23 2.291 0.892 2.201 1.00 1.00 S ATOM 0 H CYS A 23 1.337 -3.023 4.044 1.00 1.00 H new ATOM 0 HA CYS A 23 0.896 -1.661 1.452 1.00 1.00 H new ATOM 0 HB2 CYS A 23 0.567 -0.234 3.448 1.00 1.00 H new ATOM 0 HB3 CYS A 23 2.162 -0.665 4.032 1.00 1.00 H new ATOM 305 N SER A 24 3.078 -2.421 0.593 1.00 1.00 N ATOM 306 CA SER A 24 4.368 -2.816 0.040 1.00 1.00 C ATOM 307 C SER A 24 5.153 -1.594 -0.419 1.00 1.00 C ATOM 308 O SER A 24 4.608 -0.495 -0.514 1.00 1.00 O ATOM 309 CB SER A 24 4.172 -3.782 -1.130 1.00 1.00 C ATOM 310 OG SER A 24 5.394 -4.403 -1.489 1.00 1.00 O ATOM 0 H SER A 24 2.338 -2.313 -0.100 1.00 1.00 H new ATOM 0 HA SER A 24 4.935 -3.320 0.823 1.00 1.00 H new ATOM 0 HB2 SER A 24 3.440 -4.543 -0.859 1.00 1.00 H new ATOM 0 HB3 SER A 24 3.769 -3.243 -1.987 1.00 1.00 H new ATOM 0 HG SER A 24 5.242 -5.017 -2.238 1.00 1.00 H new ATOM 316 N CYS A 25 6.436 -1.790 -0.701 1.00 1.00 N ATOM 317 CA CYS A 25 7.291 -0.698 -1.147 1.00 1.00 C ATOM 318 C CYS A 25 8.405 -1.209 -2.055 1.00 1.00 C ATOM 319 O CYS A 25 9.587 -1.111 -1.724 1.00 1.00 O ATOM 320 CB CYS A 25 7.887 0.031 0.058 1.00 1.00 C ATOM 321 SG CYS A 25 6.642 0.680 1.220 1.00 1.00 S ATOM 0 H CYS A 25 6.905 -2.693 -0.629 1.00 1.00 H new ATOM 0 HA CYS A 25 6.679 -0.001 -1.719 1.00 1.00 H new ATOM 0 HB2 CYS A 25 8.547 -0.652 0.593 1.00 1.00 H new ATOM 0 HB3 CYS A 25 8.503 0.857 -0.298 1.00 1.00 H new ATOM 326 N ARG A 26 8.020 -1.751 -3.206 1.00 1.00 N ATOM 327 CA ARG A 26 8.985 -2.272 -4.165 1.00 1.00 C ATOM 328 C ARG A 26 9.882 -1.153 -4.686 1.00 1.00 C ATOM 329 O ARG A 26 9.946 -0.075 -4.096 1.00 1.00 O ATOM 330 CB ARG A 26 8.260 -2.954 -5.329 1.00 1.00 C ATOM 331 CG ARG A 26 8.883 -4.277 -5.743 1.00 1.00 C ATOM 332 CD ARG A 26 8.390 -4.721 -7.110 1.00 1.00 C ATOM 333 NE ARG A 26 6.966 -5.049 -7.100 1.00 1.00 N ATOM 334 CZ ARG A 26 6.366 -5.779 -8.037 1.00 1.00 C ATOM 335 NH1 ARG A 26 7.062 -6.259 -9.060 1.00 1.00 N ATOM 336 NH2 ARG A 26 5.067 -6.030 -7.952 1.00 1.00 N ATOM 0 H ARG A 26 7.046 -1.840 -3.496 1.00 1.00 H new ATOM 0 HA ARG A 26 9.610 -3.008 -3.660 1.00 1.00 H new ATOM 0 HB2 ARG A 26 7.220 -3.123 -5.049 1.00 1.00 H new ATOM 0 HB3 ARG A 26 8.254 -2.281 -6.186 1.00 1.00 H new ATOM 0 HG2 ARG A 26 9.968 -4.180 -5.761 1.00 1.00 H new ATOM 0 HG3 ARG A 26 8.643 -5.041 -5.003 1.00 1.00 H new ATOM 0 HD2 ARG A 26 8.574 -3.929 -7.836 1.00 1.00 H new ATOM 0 HD3 ARG A 26 8.960 -5.591 -7.436 1.00 1.00 H new ATOM 0 HE ARG A 26 6.398 -4.698 -6.329 1.00 1.00 H new ATOM 0 HH11 ARG A 26 8.062 -6.069 -9.131 1.00 1.00 H new ATOM 0 HH12 ARG A 26 6.597 -6.818 -9.776 1.00 1.00 H new ATOM 0 HH21 ARG A 26 4.527 -5.663 -7.168 1.00 1.00 H new ATOM 0 HH22 ARG A 26 4.608 -6.590 -8.670 1.00 1.00 H new ATOM 350 N SER A 27 10.573 -1.413 -5.792 1.00 1.00 N ATOM 351 CA SER A 27 11.463 -0.424 -6.387 1.00 1.00 C ATOM 352 C SER A 27 10.685 0.814 -6.825 1.00 1.00 C ATOM 353 O SER A 27 10.338 0.959 -7.997 1.00 1.00 O ATOM 354 CB SER A 27 12.202 -1.025 -7.584 1.00 1.00 C ATOM 355 OG SER A 27 13.494 -0.460 -7.723 1.00 1.00 O ATOM 0 H SER A 27 10.533 -2.300 -6.293 1.00 1.00 H new ATOM 0 HA SER A 27 12.191 -0.127 -5.632 1.00 1.00 H new ATOM 0 HB2 SER A 27 12.286 -2.105 -7.459 1.00 1.00 H new ATOM 0 HB3 SER A 27 11.627 -0.853 -8.494 1.00 1.00 H new ATOM 0 HG SER A 27 13.946 -0.862 -8.494 1.00 1.00 H new ATOM 361 N MET A 28 10.416 1.704 -5.875 1.00 1.00 N ATOM 362 CA MET A 28 9.679 2.931 -6.160 1.00 1.00 C ATOM 363 C MET A 28 9.547 3.790 -4.904 1.00 1.00 C ATOM 364 O MET A 28 9.500 3.271 -3.789 1.00 1.00 O ATOM 365 CB MET A 28 8.291 2.600 -6.715 1.00 1.00 C ATOM 366 CG MET A 28 8.202 2.697 -8.230 1.00 1.00 C ATOM 367 SD MET A 28 7.234 4.114 -8.784 1.00 1.00 S ATOM 368 CE MET A 28 8.422 4.947 -9.834 1.00 1.00 C ATOM 0 H MET A 28 10.697 1.599 -4.900 1.00 1.00 H new ATOM 0 HA MET A 28 10.236 3.495 -6.908 1.00 1.00 H new ATOM 0 HB2 MET A 28 8.017 1.591 -6.407 1.00 1.00 H new ATOM 0 HB3 MET A 28 7.561 3.278 -6.272 1.00 1.00 H new ATOM 0 HG2 MET A 28 9.208 2.765 -8.645 1.00 1.00 H new ATOM 0 HG3 MET A 28 7.757 1.783 -8.622 1.00 1.00 H new ATOM 0 HE1 MET A 28 8.054 5.943 -10.080 1.00 1.00 H new ATOM 0 HE2 MET A 28 9.374 5.031 -9.311 1.00 1.00 H new ATOM 0 HE3 MET A 28 8.561 4.375 -10.751 1.00 1.00 H new ATOM 378 N PRO A 29 9.487 5.123 -5.070 1.00 1.00 N ATOM 379 CA PRO A 29 9.361 6.054 -3.945 1.00 1.00 C ATOM 380 C PRO A 29 7.982 5.997 -3.296 1.00 1.00 C ATOM 381 O PRO A 29 7.853 6.119 -2.078 1.00 1.00 O ATOM 382 CB PRO A 29 9.592 7.422 -4.589 1.00 1.00 C ATOM 383 CG PRO A 29 9.188 7.243 -6.011 1.00 1.00 C ATOM 384 CD PRO A 29 9.538 5.824 -6.367 1.00 1.00 C ATOM 0 HA PRO A 29 10.062 5.821 -3.143 1.00 1.00 H new ATOM 0 HB2 PRO A 29 8.997 8.194 -4.102 1.00 1.00 H new ATOM 0 HB3 PRO A 29 10.636 7.726 -4.509 1.00 1.00 H new ATOM 0 HG2 PRO A 29 8.121 7.425 -6.139 1.00 1.00 H new ATOM 0 HG3 PRO A 29 9.712 7.948 -6.657 1.00 1.00 H new ATOM 0 HD2 PRO A 29 8.829 5.402 -7.080 1.00 1.00 H new ATOM 0 HD3 PRO A 29 10.526 5.756 -6.822 1.00 1.00 H new ATOM 392 N TYR A 30 6.954 5.810 -4.117 1.00 1.00 N ATOM 393 CA TYR A 30 5.584 5.736 -3.622 1.00 1.00 C ATOM 394 C TYR A 30 5.203 4.298 -3.286 1.00 1.00 C ATOM 395 O TYR A 30 5.082 3.454 -4.174 1.00 1.00 O ATOM 396 CB TYR A 30 4.613 6.304 -4.659 1.00 1.00 C ATOM 397 CG TYR A 30 3.600 7.267 -4.080 1.00 1.00 C ATOM 398 CD1 TYR A 30 2.531 6.810 -3.321 1.00 1.00 C ATOM 399 CD2 TYR A 30 3.714 8.635 -4.296 1.00 1.00 C ATOM 400 CE1 TYR A 30 1.604 7.689 -2.792 1.00 1.00 C ATOM 401 CE2 TYR A 30 2.792 9.520 -3.771 1.00 1.00 C ATOM 402 CZ TYR A 30 1.739 9.042 -3.020 1.00 1.00 C ATOM 403 OH TYR A 30 0.818 9.920 -2.496 1.00 1.00 O ATOM 0 H TYR A 30 7.043 5.707 -5.128 1.00 1.00 H new ATOM 0 HA TYR A 30 5.521 6.331 -2.711 1.00 1.00 H new ATOM 0 HB2 TYR A 30 5.183 6.813 -5.436 1.00 1.00 H new ATOM 0 HB3 TYR A 30 4.085 5.480 -5.139 1.00 1.00 H new ATOM 0 HD1 TYR A 30 2.422 5.751 -3.141 1.00 1.00 H new ATOM 0 HD2 TYR A 30 4.537 9.013 -4.884 1.00 1.00 H new ATOM 0 HE1 TYR A 30 0.778 7.318 -2.203 1.00 1.00 H new ATOM 0 HE2 TYR A 30 2.895 10.580 -3.948 1.00 1.00 H new ATOM 0 HH TYR A 30 1.059 10.836 -2.748 1.00 1.00 H new ATOM 413 N CYS A 31 5.011 4.026 -2.000 1.00 1.00 N ATOM 414 CA CYS A 31 4.643 2.705 -1.544 1.00 1.00 C ATOM 415 C CYS A 31 3.241 2.343 -2.026 1.00 1.00 C ATOM 416 O CYS A 31 2.468 3.217 -2.419 1.00 1.00 O ATOM 417 CB CYS A 31 4.711 2.672 -0.022 1.00 1.00 C ATOM 418 SG CYS A 31 6.407 2.612 0.644 1.00 1.00 S ATOM 0 H CYS A 31 5.107 4.715 -1.254 1.00 1.00 H new ATOM 0 HA CYS A 31 5.336 1.971 -1.955 1.00 1.00 H new ATOM 0 HB2 CYS A 31 4.208 3.554 0.373 1.00 1.00 H new ATOM 0 HB3 CYS A 31 4.160 1.803 0.337 1.00 1.00 H new ATOM 423 N ARG A 32 2.917 1.054 -2.002 1.00 1.00 N ATOM 424 CA ARG A 32 1.605 0.594 -2.448 1.00 1.00 C ATOM 425 C ARG A 32 0.921 -0.251 -1.382 1.00 1.00 C ATOM 426 O ARG A 32 1.532 -0.627 -0.383 1.00 1.00 O ATOM 427 CB ARG A 32 1.728 -0.210 -3.746 1.00 1.00 C ATOM 428 CG ARG A 32 3.043 -0.962 -3.885 1.00 1.00 C ATOM 429 CD ARG A 32 2.985 -1.985 -5.008 1.00 1.00 C ATOM 430 NE ARG A 32 4.177 -1.940 -5.852 1.00 1.00 N ATOM 431 CZ ARG A 32 4.295 -2.596 -7.004 1.00 1.00 C ATOM 432 NH1 ARG A 32 3.298 -3.348 -7.453 1.00 1.00 N ATOM 433 NH2 ARG A 32 5.414 -2.499 -7.710 1.00 1.00 N ATOM 0 H ARG A 32 3.540 0.313 -1.681 1.00 1.00 H new ATOM 0 HA ARG A 32 0.993 1.477 -2.631 1.00 1.00 H new ATOM 0 HB2 ARG A 32 0.906 -0.924 -3.799 1.00 1.00 H new ATOM 0 HB3 ARG A 32 1.617 0.467 -4.593 1.00 1.00 H new ATOM 0 HG2 ARG A 32 3.849 -0.254 -4.078 1.00 1.00 H new ATOM 0 HG3 ARG A 32 3.277 -1.464 -2.946 1.00 1.00 H new ATOM 0 HD2 ARG A 32 2.879 -2.983 -4.584 1.00 1.00 H new ATOM 0 HD3 ARG A 32 2.101 -1.803 -5.619 1.00 1.00 H new ATOM 0 HE ARG A 32 4.965 -1.372 -5.540 1.00 1.00 H new ATOM 0 HH11 ARG A 32 2.435 -3.426 -6.915 1.00 1.00 H new ATOM 0 HH12 ARG A 32 3.394 -3.848 -8.337 1.00 1.00 H new ATOM 0 HH21 ARG A 32 6.183 -1.922 -7.370 1.00 1.00 H new ATOM 0 HH22 ARG A 32 5.505 -3.001 -8.593 1.00 1.00 H new ATOM 447 N CYS A 33 -0.353 -0.547 -1.609 1.00 1.00 N ATOM 448 CA CYS A 33 -1.135 -1.353 -0.679 1.00 1.00 C ATOM 449 C CYS A 33 -1.945 -2.402 -1.435 1.00 1.00 C ATOM 450 O CYS A 33 -2.643 -2.082 -2.397 1.00 1.00 O ATOM 451 CB CYS A 33 -2.068 -0.460 0.144 1.00 1.00 C ATOM 452 SG CYS A 33 -1.941 -0.709 1.945 1.00 1.00 S ATOM 0 H CYS A 33 -0.869 -0.239 -2.433 1.00 1.00 H new ATOM 0 HA CYS A 33 -0.449 -1.862 -0.002 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -1.849 0.583 -0.084 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -3.097 -0.645 -0.166 1.00 1.00 H new ATOM 457 N ARG A 34 -1.846 -3.655 -1.000 1.00 1.00 N ATOM 458 CA ARG A 34 -2.570 -4.743 -1.649 1.00 1.00 C ATOM 459 C ARG A 34 -2.889 -5.855 -0.656 1.00 1.00 C ATOM 460 O ARG A 34 -2.391 -5.857 0.467 1.00 1.00 O ATOM 461 CB ARG A 34 -1.751 -5.304 -2.814 1.00 1.00 C ATOM 462 CG ARG A 34 -2.587 -6.038 -3.849 1.00 1.00 C ATOM 463 CD ARG A 34 -1.856 -6.152 -5.178 1.00 1.00 C ATOM 464 NE ARG A 34 -2.404 -5.245 -6.184 1.00 1.00 N ATOM 465 CZ ARG A 34 -1.842 -5.029 -7.372 1.00 1.00 C ATOM 466 NH1 ARG A 34 -0.719 -5.652 -7.705 1.00 1.00 N ATOM 467 NH2 ARG A 34 -2.406 -4.188 -8.228 1.00 1.00 N ATOM 0 H ARG A 34 -1.275 -3.941 -0.205 1.00 1.00 H new ATOM 0 HA ARG A 34 -3.509 -4.343 -2.032 1.00 1.00 H new ATOM 0 HB2 ARG A 34 -1.221 -4.486 -3.302 1.00 1.00 H new ATOM 0 HB3 ARG A 34 -0.995 -5.984 -2.421 1.00 1.00 H new ATOM 0 HG2 ARG A 34 -2.831 -7.034 -3.481 1.00 1.00 H new ATOM 0 HG3 ARG A 34 -3.530 -5.512 -3.996 1.00 1.00 H new ATOM 0 HD2 ARG A 34 -0.799 -5.933 -5.030 1.00 1.00 H new ATOM 0 HD3 ARG A 34 -1.921 -7.178 -5.541 1.00 1.00 H new ATOM 0 HE ARG A 34 -3.267 -4.748 -5.964 1.00 1.00 H new ATOM 0 HH11 ARG A 34 -0.282 -6.300 -7.050 1.00 1.00 H new ATOM 0 HH12 ARG A 34 -0.293 -5.483 -8.616 1.00 1.00 H new ATOM 0 HH21 ARG A 34 -3.270 -3.707 -7.976 1.00 1.00 H new ATOM 0 HH22 ARG A 34 -1.976 -4.022 -9.138 1.00 1.00 H new ATOM 481 N ASN A 35 -3.722 -6.801 -1.079 1.00 1.00 N ATOM 482 CA ASN A 35 -4.110 -7.920 -0.226 1.00 1.00 C ATOM 483 C ASN A 35 -2.890 -8.577 0.415 1.00 1.00 C ATOM 484 O ASN A 35 -1.751 -8.271 0.063 1.00 1.00 O ATOM 485 CB ASN A 35 -4.899 -8.952 -1.035 1.00 1.00 C ATOM 486 CG ASN A 35 -5.790 -9.815 -0.163 1.00 1.00 C ATOM 487 OD1 ASN A 35 -6.497 -9.313 0.710 1.00 1.00 O ATOM 488 ND2 ASN A 35 -5.758 -11.122 -0.396 1.00 1.00 N ATOM 0 H ASN A 35 -4.142 -6.815 -2.008 1.00 1.00 H new ATOM 0 HA ASN A 35 -4.742 -7.531 0.572 1.00 1.00 H new ATOM 0 HB2 ASN A 35 -5.510 -8.438 -1.777 1.00 1.00 H new ATOM 0 HB3 ASN A 35 -4.204 -9.589 -1.582 1.00 1.00 H new ATOM 0 HD21 ASN A 35 -6.335 -11.753 0.160 1.00 1.00 H new ATOM 0 HD22 ASN A 35 -5.156 -11.494 -1.131 1.00 1.00 H new ATOM 495 N ASN A 36 -3.140 -9.477 1.361 1.00 1.00 N ATOM 496 CA ASN A 36 -2.061 -10.174 2.058 1.00 1.00 C ATOM 497 C ASN A 36 -1.350 -11.150 1.127 1.00 1.00 C ATOM 498 O ASN A 36 -0.251 -10.875 0.646 1.00 1.00 O ATOM 499 CB ASN A 36 -2.594 -10.915 3.294 1.00 1.00 C ATOM 500 CG ASN A 36 -3.995 -11.470 3.105 1.00 1.00 C ATOM 501 OD1 ASN A 36 -4.390 -11.825 1.995 1.00 1.00 O ATOM 502 ND2 ASN A 36 -4.753 -11.547 4.193 1.00 1.00 N ATOM 0 H ASN A 36 -4.078 -9.741 1.663 1.00 1.00 H new ATOM 0 HA ASN A 36 -1.342 -9.424 2.387 1.00 1.00 H new ATOM 0 HB2 ASN A 36 -1.917 -11.733 3.538 1.00 1.00 H new ATOM 0 HB3 ASN A 36 -2.592 -10.235 4.146 1.00 1.00 H new ATOM 0 HD21 ASN A 36 -5.703 -11.912 4.128 1.00 1.00 H new ATOM 0 HD22 ASN A 36 -4.385 -11.241 5.094 1.00 1.00 H new ATOM 509 N SER A 37 -1.983 -12.286 0.878 1.00 1.00 N ATOM 510 CA SER A 37 -1.413 -13.305 0.005 1.00 1.00 C ATOM 511 C SER A 37 -2.513 -14.104 -0.689 1.00 1.00 C ATOM 512 O SER A 37 -3.492 -14.474 -0.008 1.00 1.00 O ATOM 513 CB SER A 37 -0.511 -14.246 0.805 1.00 1.00 C ATOM 514 OG SER A 37 -1.219 -14.841 1.879 1.00 1.00 O ATOM 0 H SER A 37 -2.894 -12.527 1.268 1.00 1.00 H new ATOM 0 HA SER A 37 -0.817 -12.803 -0.757 1.00 1.00 H new ATOM 0 HB2 SER A 37 -0.118 -15.023 0.149 1.00 1.00 H new ATOM 0 HB3 SER A 37 0.345 -13.693 1.192 1.00 1.00 H new ATOM 0 HG SER A 37 -0.621 -15.439 2.374 1.00 1.00 H new