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= 0.618 K(o=0.62,f=-7.8!) USER MOD Single : A 11 SER OG : rot -113:sc= -0.564 USER MOD Single : A 13 SER OG : rot 180:sc=-0.00139 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= 0.568 F(o=-1.3,f=0.57) USER MOD Single : A 36 ASN : amide:sc= 0.353 K(o=0.35,f=-7.5!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 -10.173 2.851 4.895 1.00 1.00 N ATOM 14 CA CYS A 2 -8.938 2.179 4.508 1.00 1.00 C ATOM 15 C CYS A 2 -8.746 2.222 2.996 1.00 1.00 C ATOM 16 O CYS A 2 -9.682 2.506 2.248 1.00 1.00 O ATOM 17 CB CYS A 2 -8.948 0.728 4.992 1.00 1.00 C ATOM 18 SG CYS A 2 -10.333 -0.263 4.343 1.00 1.00 S ATOM 0 HA CYS A 2 -8.106 2.705 4.977 1.00 1.00 H new ATOM 0 HB2 CYS A 2 -8.010 0.254 4.704 1.00 1.00 H new ATOM 0 HB3 CYS A 2 -8.988 0.720 6.081 1.00 1.00 H new ATOM 23 N VAL A 3 -7.525 1.940 2.553 1.00 1.00 N ATOM 24 CA VAL A 3 -7.207 1.949 1.130 1.00 1.00 C ATOM 25 C VAL A 3 -7.541 0.610 0.481 1.00 1.00 C ATOM 26 O VAL A 3 -7.476 -0.437 1.125 1.00 1.00 O ATOM 27 CB VAL A 3 -5.719 2.263 0.890 1.00 1.00 C ATOM 28 CG1 VAL A 3 -5.412 3.707 1.256 1.00 1.00 C ATOM 29 CG2 VAL A 3 -4.837 1.307 1.678 1.00 1.00 C ATOM 0 H VAL A 3 -6.740 1.702 3.159 1.00 1.00 H new ATOM 0 HA VAL A 3 -7.816 2.731 0.676 1.00 1.00 H new ATOM 0 HB VAL A 3 -5.505 2.128 -0.170 1.00 1.00 H new ATOM 0 HG11 VAL A 3 -4.356 3.910 1.080 1.00 1.00 H new ATOM 0 HG12 VAL A 3 -6.017 4.374 0.643 1.00 1.00 H new ATOM 0 HG13 VAL A 3 -5.643 3.873 2.308 1.00 1.00 H new ATOM 0 HG21 VAL A 3 -3.789 1.545 1.495 1.00 1.00 H new ATOM 0 HG22 VAL A 3 -5.052 1.407 2.742 1.00 1.00 H new ATOM 0 HG23 VAL A 3 -5.037 0.283 1.362 1.00 1.00 H new ATOM 39 N GLY A 4 -7.900 0.652 -0.799 1.00 1.00 N ATOM 40 CA GLY A 4 -8.241 -0.564 -1.515 1.00 1.00 C ATOM 41 C GLY A 4 -7.017 -1.341 -1.958 1.00 1.00 C ATOM 42 O GLY A 4 -5.925 -1.155 -1.421 1.00 1.00 O ATOM 0 H GLY A 4 -7.961 1.506 -1.353 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -8.857 -1.197 -0.876 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -8.842 -0.311 -2.388 1.00 1.00 H new ATOM 46 N ASP A 5 -7.201 -2.217 -2.941 1.00 1.00 N ATOM 47 CA ASP A 5 -6.106 -3.029 -3.459 1.00 1.00 C ATOM 48 C ASP A 5 -5.343 -2.284 -4.551 1.00 1.00 C ATOM 49 O ASP A 5 -5.942 -1.706 -5.457 1.00 1.00 O ATOM 50 CB ASP A 5 -6.641 -4.355 -4.004 1.00 1.00 C ATOM 51 CG ASP A 5 -6.452 -5.499 -3.027 1.00 1.00 C ATOM 52 OD1 ASP A 5 -6.726 -5.305 -1.824 1.00 1.00 O ATOM 53 OD2 ASP A 5 -6.030 -6.590 -3.465 1.00 1.00 O ATOM 0 H ASP A 5 -8.099 -2.383 -3.395 1.00 1.00 H new ATOM 0 HA ASP A 5 -5.418 -3.233 -2.639 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -7.701 -4.249 -4.235 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -6.134 -4.592 -4.939 1.00 1.00 H new ATOM 58 N GLY A 6 -4.017 -2.301 -4.454 1.00 1.00 N ATOM 59 CA GLY A 6 -3.191 -1.623 -5.437 1.00 1.00 C ATOM 60 C GLY A 6 -3.074 -0.130 -5.183 1.00 1.00 C ATOM 61 O GLY A 6 -2.380 0.576 -5.915 1.00 1.00 O ATOM 0 H GLY A 6 -3.500 -2.772 -3.712 1.00 1.00 H new ATOM 0 HA2 GLY A 6 -2.195 -2.066 -5.435 1.00 1.00 H new ATOM 0 HA3 GLY A 6 -3.610 -1.786 -6.430 1.00 1.00 H new ATOM 65 N GLN A 7 -3.754 0.354 -4.146 1.00 1.00 N ATOM 66 CA GLN A 7 -3.720 1.773 -3.805 1.00 1.00 C ATOM 67 C GLN A 7 -2.357 2.173 -3.251 1.00 1.00 C ATOM 68 O GLN A 7 -1.863 1.569 -2.298 1.00 1.00 O ATOM 69 CB GLN A 7 -4.812 2.098 -2.785 1.00 1.00 C ATOM 70 CG GLN A 7 -5.330 3.523 -2.881 1.00 1.00 C ATOM 71 CD GLN A 7 -6.835 3.609 -2.722 1.00 1.00 C ATOM 72 OE1 GLN A 7 -7.503 2.604 -2.478 1.00 1.00 O ATOM 73 NE2 GLN A 7 -7.378 4.813 -2.860 1.00 1.00 N ATOM 0 H GLN A 7 -4.334 -0.215 -3.529 1.00 1.00 H new ATOM 0 HA GLN A 7 -3.899 2.342 -4.717 1.00 1.00 H new ATOM 0 HB2 GLN A 7 -5.644 1.408 -2.924 1.00 1.00 H new ATOM 0 HB3 GLN A 7 -4.422 1.929 -1.781 1.00 1.00 H new ATOM 0 HG2 GLN A 7 -4.852 4.132 -2.113 1.00 1.00 H new ATOM 0 HG3 GLN A 7 -5.046 3.945 -3.845 1.00 1.00 H new ATOM 0 HE21 GLN A 7 -6.787 5.619 -3.062 1.00 1.00 H new ATOM 0 HE22 GLN A 7 -8.386 4.932 -2.764 1.00 1.00 H new ATOM 82 N ARG A 8 -1.755 3.197 -3.848 1.00 1.00 N ATOM 83 CA ARG A 8 -0.451 3.677 -3.404 1.00 1.00 C ATOM 84 C ARG A 8 -0.560 4.362 -2.046 1.00 1.00 C ATOM 85 O ARG A 8 -1.297 5.335 -1.889 1.00 1.00 O ATOM 86 CB ARG A 8 0.144 4.645 -4.429 1.00 1.00 C ATOM 87 CG ARG A 8 0.957 3.959 -5.514 1.00 1.00 C ATOM 88 CD ARG A 8 0.074 3.467 -6.650 1.00 1.00 C ATOM 89 NE ARG A 8 0.000 4.433 -7.745 1.00 1.00 N ATOM 90 CZ ARG A 8 -0.982 5.322 -7.895 1.00 1.00 C ATOM 91 NH1 ARG A 8 -1.983 5.377 -7.024 1.00 1.00 N ATOM 92 NH2 ARG A 8 -0.962 6.160 -8.922 1.00 1.00 N ATOM 0 H ARG A 8 -2.148 3.709 -4.638 1.00 1.00 H new ATOM 0 HA ARG A 8 0.209 2.815 -3.308 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -0.664 5.210 -4.894 1.00 1.00 H new ATOM 0 HB3 ARG A 8 0.779 5.364 -3.911 1.00 1.00 H new ATOM 0 HG2 ARG A 8 1.701 4.653 -5.905 1.00 1.00 H new ATOM 0 HG3 ARG A 8 1.501 3.117 -5.085 1.00 1.00 H new ATOM 0 HD2 ARG A 8 0.462 2.521 -7.027 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -0.929 3.272 -6.271 1.00 1.00 H new ATOM 0 HE ARG A 8 0.748 4.426 -8.439 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -2.005 4.735 -6.231 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -2.730 6.061 -7.148 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -0.196 6.124 -9.595 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -1.712 6.841 -9.039 1.00 1.00 H new ATOM 106 N CYS A 9 0.180 3.850 -1.068 1.00 1.00 N ATOM 107 CA CYS A 9 0.166 4.416 0.276 1.00 1.00 C ATOM 108 C CYS A 9 0.596 5.879 0.251 1.00 1.00 C ATOM 109 O CYS A 9 1.486 6.260 -0.509 1.00 1.00 O ATOM 110 CB CYS A 9 1.087 3.615 1.200 1.00 1.00 C ATOM 111 SG CYS A 9 0.434 1.977 1.665 1.00 1.00 S ATOM 0 H CYS A 9 0.796 3.045 -1.181 1.00 1.00 H new ATOM 0 HA CYS A 9 -0.854 4.361 0.658 1.00 1.00 H new ATOM 0 HB2 CYS A 9 2.051 3.484 0.709 1.00 1.00 H new ATOM 0 HB3 CYS A 9 1.267 4.193 2.106 1.00 1.00 H new ATOM 116 N ALA A 10 -0.042 6.696 1.086 1.00 1.00 N ATOM 117 CA ALA A 10 0.272 8.121 1.158 1.00 1.00 C ATOM 118 C ALA A 10 1.778 8.357 1.229 1.00 1.00 C ATOM 119 O ALA A 10 2.500 7.602 1.879 1.00 1.00 O ATOM 120 CB ALA A 10 -0.418 8.753 2.357 1.00 1.00 C ATOM 0 H ALA A 10 -0.780 6.395 1.723 1.00 1.00 H new ATOM 0 HA ALA A 10 -0.097 8.591 0.247 1.00 1.00 H new ATOM 0 HB1 ALA A 10 -0.175 9.815 2.398 1.00 1.00 H new ATOM 0 HB2 ALA A 10 -1.497 8.631 2.262 1.00 1.00 H new ATOM 0 HB3 ALA A 10 -0.077 8.267 3.271 1.00 1.00 H new ATOM 126 N SER A 11 2.237 9.416 0.558 1.00 1.00 N ATOM 127 CA SER A 11 3.651 9.784 0.529 1.00 1.00 C ATOM 128 C SER A 11 4.569 8.557 0.551 1.00 1.00 C ATOM 129 O SER A 11 4.922 8.021 -0.499 1.00 1.00 O ATOM 130 CB SER A 11 3.954 10.720 1.693 1.00 1.00 C ATOM 131 OG SER A 11 5.303 10.614 2.114 1.00 1.00 O ATOM 0 H SER A 11 1.637 10.041 0.020 1.00 1.00 H new ATOM 0 HA SER A 11 3.851 10.300 -0.410 1.00 1.00 H new ATOM 0 HB2 SER A 11 3.745 11.748 1.397 1.00 1.00 H new ATOM 0 HB3 SER A 11 3.293 10.488 2.528 1.00 1.00 H new ATOM 0 HG SER A 11 5.336 10.226 3.013 1.00 1.00 H new ATOM 137 N TRP A 12 4.951 8.116 1.748 1.00 1.00 N ATOM 138 CA TRP A 12 5.824 6.954 1.890 1.00 1.00 C ATOM 139 C TRP A 12 5.196 5.903 2.804 1.00 1.00 C ATOM 140 O TRP A 12 5.417 4.706 2.628 1.00 1.00 O ATOM 141 CB TRP A 12 7.196 7.369 2.437 1.00 1.00 C ATOM 142 CG TRP A 12 7.176 8.644 3.228 1.00 1.00 C ATOM 143 CD1 TRP A 12 6.434 8.905 4.345 1.00 1.00 C ATOM 144 CD2 TRP A 12 7.931 9.831 2.961 1.00 1.00 C ATOM 145 NE1 TRP A 12 6.683 10.181 4.788 1.00 1.00 N ATOM 146 CE2 TRP A 12 7.598 10.770 3.956 1.00 1.00 C ATOM 147 CE3 TRP A 12 8.858 10.190 1.979 1.00 1.00 C ATOM 148 CZ2 TRP A 12 8.159 12.044 3.995 1.00 1.00 C ATOM 149 CZ3 TRP A 12 9.414 11.455 2.018 1.00 1.00 C ATOM 150 CH2 TRP A 12 9.063 12.369 3.021 1.00 1.00 C ATOM 0 H TRP A 12 4.671 8.544 2.630 1.00 1.00 H new ATOM 0 HA TRP A 12 5.956 6.517 0.900 1.00 1.00 H new ATOM 0 HB2 TRP A 12 7.582 6.568 3.067 1.00 1.00 H new ATOM 0 HB3 TRP A 12 7.890 7.481 1.604 1.00 1.00 H new ATOM 0 HD1 TRP A 12 5.752 8.210 4.811 1.00 1.00 H new ATOM 0 HE1 TRP A 12 6.256 10.619 5.604 1.00 1.00 H new ATOM 0 HE3 TRP A 12 9.135 9.492 1.203 1.00 1.00 H new ATOM 0 HZ2 TRP A 12 7.890 12.750 4.767 1.00 1.00 H new ATOM 0 HZ3 TRP A 12 10.131 11.744 1.263 1.00 1.00 H new ATOM 0 HH2 TRP A 12 9.515 13.350 3.025 1.00 1.00 H new ATOM 161 N SER A 13 4.411 6.356 3.778 1.00 1.00 N ATOM 162 CA SER A 13 3.753 5.451 4.714 1.00 1.00 C ATOM 163 C SER A 13 2.897 6.228 5.710 1.00 1.00 C ATOM 164 O SER A 13 3.233 6.324 6.891 1.00 1.00 O ATOM 165 CB SER A 13 4.792 4.610 5.460 1.00 1.00 C ATOM 166 OG SER A 13 5.965 5.361 5.720 1.00 1.00 O ATOM 0 H SER A 13 4.216 7.344 3.939 1.00 1.00 H new ATOM 0 HA SER A 13 3.103 4.788 4.144 1.00 1.00 H new ATOM 0 HB2 SER A 13 4.369 4.253 6.399 1.00 1.00 H new ATOM 0 HB3 SER A 13 5.044 3.729 4.869 1.00 1.00 H new ATOM 0 HG SER A 13 6.612 4.802 6.199 1.00 1.00 H new ATOM 172 N GLY A 14 1.791 6.782 5.225 1.00 1.00 N ATOM 173 CA GLY A 14 0.905 7.544 6.086 1.00 1.00 C ATOM 174 C GLY A 14 -0.207 6.699 6.672 1.00 1.00 C ATOM 175 O GLY A 14 -0.075 6.178 7.779 1.00 1.00 O ATOM 0 H GLY A 14 1.492 6.717 4.252 1.00 1.00 H new ATOM 0 HA2 GLY A 14 1.484 7.988 6.896 1.00 1.00 H new ATOM 0 HA3 GLY A 14 0.470 8.366 5.517 1.00 1.00 H new ATOM 179 N PRO A 15 -1.327 6.546 5.948 1.00 1.00 N ATOM 180 CA PRO A 15 -2.464 5.756 6.420 1.00 1.00 C ATOM 181 C PRO A 15 -2.197 4.256 6.352 1.00 1.00 C ATOM 182 O PRO A 15 -1.222 3.816 5.744 1.00 1.00 O ATOM 183 CB PRO A 15 -3.586 6.145 5.458 1.00 1.00 C ATOM 184 CG PRO A 15 -2.886 6.527 4.200 1.00 1.00 C ATOM 185 CD PRO A 15 -1.574 7.135 4.618 1.00 1.00 C ATOM 0 HA PRO A 15 -2.693 5.954 7.467 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -4.273 5.315 5.293 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -4.176 6.973 5.851 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -2.727 5.657 3.563 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -3.479 7.238 3.625 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -0.777 6.890 3.916 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -1.633 8.222 4.666 1.00 1.00 H new ATOM 193 N TYR A 16 -3.070 3.477 6.981 1.00 1.00 N ATOM 194 CA TYR A 16 -2.929 2.025 6.993 1.00 1.00 C ATOM 195 C TYR A 16 -3.837 1.381 5.951 1.00 1.00 C ATOM 196 O TYR A 16 -4.653 2.054 5.322 1.00 1.00 O ATOM 197 CB TYR A 16 -3.255 1.472 8.382 1.00 1.00 C ATOM 198 CG TYR A 16 -2.630 2.259 9.512 1.00 1.00 C ATOM 199 CD1 TYR A 16 -1.286 2.107 9.828 1.00 1.00 C ATOM 200 CD2 TYR A 16 -3.384 3.153 10.261 1.00 1.00 C ATOM 201 CE1 TYR A 16 -0.711 2.824 10.861 1.00 1.00 C ATOM 202 CE2 TYR A 16 -2.816 3.874 11.294 1.00 1.00 C ATOM 203 CZ TYR A 16 -1.480 3.706 11.590 1.00 1.00 C ATOM 204 OH TYR A 16 -0.911 4.422 12.618 1.00 1.00 O ATOM 0 H TYR A 16 -3.883 3.826 7.489 1.00 1.00 H new ATOM 0 HA TYR A 16 -1.895 1.783 6.746 1.00 1.00 H new ATOM 0 HB2 TYR A 16 -4.337 1.461 8.514 1.00 1.00 H new ATOM 0 HB3 TYR A 16 -2.916 0.438 8.440 1.00 1.00 H new ATOM 0 HD1 TYR A 16 -0.681 1.418 9.258 1.00 1.00 H new ATOM 0 HD2 TYR A 16 -4.431 3.287 10.032 1.00 1.00 H new ATOM 0 HE1 TYR A 16 0.335 2.694 11.096 1.00 1.00 H new ATOM 0 HE2 TYR A 16 -3.416 4.566 11.867 1.00 1.00 H new ATOM 0 HH TYR A 16 -1.588 4.999 13.029 1.00 1.00 H new ATOM 214 N CYS A 17 -3.688 0.072 5.774 1.00 1.00 N ATOM 215 CA CYS A 17 -4.494 -0.668 4.810 1.00 1.00 C ATOM 216 C CYS A 17 -5.711 -1.291 5.483 1.00 1.00 C ATOM 217 O CYS A 17 -5.781 -1.376 6.709 1.00 1.00 O ATOM 218 CB CYS A 17 -3.651 -1.754 4.137 1.00 1.00 C ATOM 219 SG CYS A 17 -3.584 -1.624 2.321 1.00 1.00 S ATOM 0 H CYS A 17 -3.016 -0.499 6.286 1.00 1.00 H new ATOM 0 HA CYS A 17 -4.843 0.032 4.051 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -2.636 -1.708 4.532 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -4.054 -2.731 4.406 1.00 1.00 H new ATOM 224 N CYS A 18 -6.668 -1.726 4.671 1.00 1.00 N ATOM 225 CA CYS A 18 -7.885 -2.343 5.178 1.00 1.00 C ATOM 226 C CYS A 18 -7.561 -3.504 6.109 1.00 1.00 C ATOM 227 O CYS A 18 -6.398 -3.780 6.400 1.00 1.00 O ATOM 228 CB CYS A 18 -8.753 -2.833 4.017 1.00 1.00 C ATOM 229 SG CYS A 18 -9.452 -1.497 2.994 1.00 1.00 S ATOM 0 H CYS A 18 -6.622 -1.662 3.654 1.00 1.00 H new ATOM 0 HA CYS A 18 -8.435 -1.591 5.744 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -8.156 -3.487 3.382 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -9.569 -3.435 4.417 1.00 1.00 H new ATOM 234 N ASP A 19 -8.603 -4.178 6.570 1.00 1.00 N ATOM 235 CA ASP A 19 -8.447 -5.313 7.471 1.00 1.00 C ATOM 236 C ASP A 19 -8.074 -6.574 6.699 1.00 1.00 C ATOM 237 O ASP A 19 -8.936 -7.383 6.357 1.00 1.00 O ATOM 238 CB ASP A 19 -9.737 -5.547 8.260 1.00 1.00 C ATOM 239 CG ASP A 19 -9.473 -6.049 9.666 1.00 1.00 C ATOM 240 OD1 ASP A 19 -9.326 -7.277 9.840 1.00 1.00 O ATOM 241 OD2 ASP A 19 -9.413 -5.214 10.593 1.00 1.00 O ATOM 0 H ASP A 19 -9.571 -3.959 6.335 1.00 1.00 H new ATOM 0 HA ASP A 19 -7.640 -5.083 8.167 1.00 1.00 H new ATOM 0 HB2 ASP A 19 -10.303 -4.617 8.310 1.00 1.00 H new ATOM 0 HB3 ASP A 19 -10.358 -6.269 7.730 1.00 1.00 H new ATOM 246 N GLY A 20 -6.782 -6.736 6.429 1.00 1.00 N ATOM 247 CA GLY A 20 -6.319 -7.901 5.700 1.00 1.00 C ATOM 248 C GLY A 20 -5.252 -7.564 4.676 1.00 1.00 C ATOM 249 O GLY A 20 -4.435 -8.413 4.319 1.00 1.00 O ATOM 0 H GLY A 20 -6.049 -6.081 6.702 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -5.923 -8.632 6.405 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -7.165 -8.370 5.197 1.00 1.00 H new ATOM 253 N TYR A 21 -5.259 -6.322 4.201 1.00 1.00 N ATOM 254 CA TYR A 21 -4.284 -5.880 3.210 1.00 1.00 C ATOM 255 C TYR A 21 -3.014 -5.366 3.884 1.00 1.00 C ATOM 256 O TYR A 21 -2.965 -5.212 5.104 1.00 1.00 O ATOM 257 CB TYR A 21 -4.881 -4.783 2.324 1.00 1.00 C ATOM 258 CG TYR A 21 -6.228 -5.132 1.719 1.00 1.00 C ATOM 259 CD1 TYR A 21 -6.728 -6.431 1.763 1.00 1.00 C ATOM 260 CD2 TYR A 21 -6.999 -4.157 1.099 1.00 1.00 C ATOM 261 CE1 TYR A 21 -7.954 -6.743 1.207 1.00 1.00 C ATOM 262 CE2 TYR A 21 -8.226 -4.463 0.542 1.00 1.00 C ATOM 263 CZ TYR A 21 -8.698 -5.756 0.598 1.00 1.00 C ATOM 264 OH TYR A 21 -9.920 -6.064 0.044 1.00 1.00 O ATOM 0 H TYR A 21 -5.927 -5.606 4.486 1.00 1.00 H new ATOM 0 HA TYR A 21 -4.025 -6.738 2.590 1.00 1.00 H new ATOM 0 HB2 TYR A 21 -4.986 -3.873 2.914 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -4.181 -4.562 1.519 1.00 1.00 H new ATOM 0 HD1 TYR A 21 -6.148 -7.207 2.240 1.00 1.00 H new ATOM 0 HD2 TYR A 21 -6.633 -3.142 1.051 1.00 1.00 H new ATOM 0 HE1 TYR A 21 -8.327 -7.756 1.250 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -8.812 -3.692 0.065 1.00 1.00 H new ATOM 0 HH TYR A 21 -10.316 -5.256 -0.344 1.00 1.00 H new ATOM 274 N TYR A 22 -1.993 -5.098 3.076 1.00 1.00 N ATOM 275 CA TYR A 22 -0.721 -4.597 3.580 1.00 1.00 C ATOM 276 C TYR A 22 -0.178 -3.501 2.670 1.00 1.00 C ATOM 277 O TYR A 22 -0.786 -3.168 1.651 1.00 1.00 O ATOM 278 CB TYR A 22 0.302 -5.731 3.682 1.00 1.00 C ATOM 279 CG TYR A 22 -0.153 -6.895 4.535 1.00 1.00 C ATOM 280 CD1 TYR A 22 -0.776 -6.684 5.758 1.00 1.00 C ATOM 281 CD2 TYR A 22 0.048 -8.205 4.118 1.00 1.00 C ATOM 282 CE1 TYR A 22 -1.188 -7.745 6.541 1.00 1.00 C ATOM 283 CE2 TYR A 22 -0.361 -9.272 4.896 1.00 1.00 C ATOM 284 CZ TYR A 22 -0.978 -9.036 6.106 1.00 1.00 C ATOM 285 OH TYR A 22 -1.386 -10.096 6.884 1.00 1.00 O ATOM 0 H TYR A 22 -2.024 -5.221 2.064 1.00 1.00 H new ATOM 0 HA TYR A 22 -0.893 -4.182 4.573 1.00 1.00 H new ATOM 0 HB2 TYR A 22 0.527 -6.095 2.679 1.00 1.00 H new ATOM 0 HB3 TYR A 22 1.230 -5.334 4.093 1.00 1.00 H new ATOM 0 HD1 TYR A 22 -0.941 -5.674 6.103 1.00 1.00 H new ATOM 0 HD2 TYR A 22 0.532 -8.393 3.171 1.00 1.00 H new ATOM 0 HE1 TYR A 22 -1.672 -7.564 7.489 1.00 1.00 H new ATOM 0 HE2 TYR A 22 -0.198 -10.285 4.558 1.00 1.00 H new ATOM 0 HH TYR A 22 -1.165 -10.937 6.433 1.00 1.00 H new ATOM 295 N CYS A 23 0.973 -2.949 3.040 1.00 1.00 N ATOM 296 CA CYS A 23 1.603 -1.895 2.255 1.00 1.00 C ATOM 297 C CYS A 23 3.070 -2.221 1.989 1.00 1.00 C ATOM 298 O CYS A 23 3.879 -2.283 2.915 1.00 1.00 O ATOM 299 CB CYS A 23 1.488 -0.550 2.977 1.00 1.00 C ATOM 300 SG CYS A 23 2.100 0.869 2.010 1.00 1.00 S ATOM 0 H CYS A 23 1.488 -3.215 3.879 1.00 1.00 H new ATOM 0 HA CYS A 23 1.084 -1.828 1.299 1.00 1.00 H new ATOM 0 HB2 CYS A 23 0.443 -0.377 3.235 1.00 1.00 H new ATOM 0 HB3 CYS A 23 2.043 -0.604 3.914 1.00 1.00 H new ATOM 305 N SER A 24 3.406 -2.431 0.720 1.00 1.00 N ATOM 306 CA SER A 24 4.774 -2.753 0.335 1.00 1.00 C ATOM 307 C SER A 24 5.474 -1.536 -0.260 1.00 1.00 C ATOM 308 O SER A 24 4.856 -0.491 -0.467 1.00 1.00 O ATOM 309 CB SER A 24 4.783 -3.905 -0.672 1.00 1.00 C ATOM 310 OG SER A 24 5.851 -4.800 -0.414 1.00 1.00 O ATOM 0 H SER A 24 2.749 -2.384 -0.059 1.00 1.00 H new ATOM 0 HA SER A 24 5.315 -3.057 1.231 1.00 1.00 H new ATOM 0 HB2 SER A 24 3.835 -4.441 -0.624 1.00 1.00 H new ATOM 0 HB3 SER A 24 4.874 -3.508 -1.683 1.00 1.00 H new ATOM 0 HG SER A 24 5.834 -5.528 -1.070 1.00 1.00 H new ATOM 316 N CYS A 25 6.767 -1.678 -0.532 1.00 1.00 N ATOM 317 CA CYS A 25 7.552 -0.589 -1.103 1.00 1.00 C ATOM 318 C CYS A 25 8.607 -1.126 -2.065 1.00 1.00 C ATOM 319 O CYS A 25 9.807 -1.019 -1.812 1.00 1.00 O ATOM 320 CB CYS A 25 8.220 0.223 0.009 1.00 1.00 C ATOM 321 SG CYS A 25 7.127 0.597 1.418 1.00 1.00 S ATOM 0 H CYS A 25 7.293 -2.536 -0.366 1.00 1.00 H new ATOM 0 HA CYS A 25 6.877 0.061 -1.660 1.00 1.00 H new ATOM 0 HB2 CYS A 25 9.089 -0.326 0.373 1.00 1.00 H new ATOM 0 HB3 CYS A 25 8.587 1.160 -0.410 1.00 1.00 H new ATOM 326 N ARG A 26 8.151 -1.705 -3.171 1.00 1.00 N ATOM 327 CA ARG A 26 9.055 -2.259 -4.172 1.00 1.00 C ATOM 328 C ARG A 26 9.968 -1.175 -4.738 1.00 1.00 C ATOM 329 O ARG A 26 10.044 -0.072 -4.199 1.00 1.00 O ATOM 330 CB ARG A 26 8.258 -2.918 -5.301 1.00 1.00 C ATOM 331 CG ARG A 26 8.760 -4.304 -5.672 1.00 1.00 C ATOM 332 CD ARG A 26 8.215 -4.752 -7.018 1.00 1.00 C ATOM 333 NE ARG A 26 6.942 -5.457 -6.886 1.00 1.00 N ATOM 334 CZ ARG A 26 6.427 -6.240 -7.831 1.00 1.00 C ATOM 335 NH1 ARG A 26 7.072 -6.421 -8.977 1.00 1.00 N ATOM 336 NH2 ARG A 26 5.264 -6.844 -7.630 1.00 1.00 N ATOM 0 H ARG A 26 7.161 -1.803 -3.397 1.00 1.00 H new ATOM 0 HA ARG A 26 9.676 -3.014 -3.689 1.00 1.00 H new ATOM 0 HB2 ARG A 26 7.212 -2.987 -5.003 1.00 1.00 H new ATOM 0 HB3 ARG A 26 8.297 -2.279 -6.183 1.00 1.00 H new ATOM 0 HG2 ARG A 26 9.850 -4.301 -5.702 1.00 1.00 H new ATOM 0 HG3 ARG A 26 8.464 -5.017 -4.903 1.00 1.00 H new ATOM 0 HD2 ARG A 26 8.083 -3.883 -7.663 1.00 1.00 H new ATOM 0 HD3 ARG A 26 8.941 -5.403 -7.505 1.00 1.00 H new ATOM 0 HE ARG A 26 6.417 -5.342 -6.019 1.00 1.00 H new ATOM 0 HH11 ARG A 26 7.967 -5.959 -9.137 1.00 1.00 H new ATOM 0 HH12 ARG A 26 6.672 -7.022 -9.698 1.00 1.00 H new ATOM 0 HH21 ARG A 26 4.764 -6.709 -6.751 1.00 1.00 H new ATOM 0 HH22 ARG A 26 4.869 -7.444 -8.354 1.00 1.00 H new ATOM 350 N SER A 27 10.659 -1.498 -5.826 1.00 1.00 N ATOM 351 CA SER A 27 11.567 -0.554 -6.464 1.00 1.00 C ATOM 352 C SER A 27 10.804 0.640 -7.030 1.00 1.00 C ATOM 353 O SER A 27 10.564 0.722 -8.234 1.00 1.00 O ATOM 354 CB SER A 27 12.355 -1.245 -7.578 1.00 1.00 C ATOM 355 OG SER A 27 13.568 -1.788 -7.085 1.00 1.00 O ATOM 0 H SER A 27 10.607 -2.408 -6.284 1.00 1.00 H new ATOM 0 HA SER A 27 12.263 -0.191 -5.707 1.00 1.00 H new ATOM 0 HB2 SER A 27 11.750 -2.038 -8.017 1.00 1.00 H new ATOM 0 HB3 SER A 27 12.569 -0.531 -8.373 1.00 1.00 H new ATOM 0 HG SER A 27 14.052 -2.225 -7.816 1.00 1.00 H new ATOM 361 N MET A 28 10.426 1.564 -6.152 1.00 1.00 N ATOM 362 CA MET A 28 9.689 2.755 -6.562 1.00 1.00 C ATOM 363 C MET A 28 9.387 3.647 -5.356 1.00 1.00 C ATOM 364 O MET A 28 8.857 3.175 -4.351 1.00 1.00 O ATOM 365 CB MET A 28 8.384 2.358 -7.257 1.00 1.00 C ATOM 366 CG MET A 28 8.441 2.477 -8.771 1.00 1.00 C ATOM 367 SD MET A 28 7.639 3.972 -9.383 1.00 1.00 S ATOM 368 CE MET A 28 8.866 4.563 -10.545 1.00 1.00 C ATOM 0 H MET A 28 10.618 1.511 -5.152 1.00 1.00 H new ATOM 0 HA MET A 28 10.309 3.315 -7.262 1.00 1.00 H new ATOM 0 HB2 MET A 28 8.138 1.330 -6.991 1.00 1.00 H new ATOM 0 HB3 MET A 28 7.576 2.986 -6.882 1.00 1.00 H new ATOM 0 HG2 MET A 28 9.482 2.471 -9.093 1.00 1.00 H new ATOM 0 HG3 MET A 28 7.964 1.605 -9.218 1.00 1.00 H new ATOM 0 HE1 MET A 28 8.514 5.485 -11.008 1.00 1.00 H new ATOM 0 HE2 MET A 28 9.802 4.754 -10.020 1.00 1.00 H new ATOM 0 HE3 MET A 28 9.030 3.810 -11.316 1.00 1.00 H new ATOM 378 N PRO A 29 9.722 4.951 -5.435 1.00 1.00 N ATOM 379 CA PRO A 29 9.479 5.897 -4.338 1.00 1.00 C ATOM 380 C PRO A 29 7.989 6.112 -4.076 1.00 1.00 C ATOM 381 O PRO A 29 7.470 7.215 -4.249 1.00 1.00 O ATOM 382 CB PRO A 29 10.130 7.202 -4.824 1.00 1.00 C ATOM 383 CG PRO A 29 11.007 6.810 -5.964 1.00 1.00 C ATOM 384 CD PRO A 29 10.363 5.606 -6.585 1.00 1.00 C ATOM 0 HA PRO A 29 9.887 5.532 -3.396 1.00 1.00 H new ATOM 0 HB2 PRO A 29 9.376 7.923 -5.139 1.00 1.00 H new ATOM 0 HB3 PRO A 29 10.708 7.672 -4.028 1.00 1.00 H new ATOM 0 HG2 PRO A 29 11.095 7.622 -6.686 1.00 1.00 H new ATOM 0 HG3 PRO A 29 12.015 6.579 -5.620 1.00 1.00 H new ATOM 0 HD2 PRO A 29 9.637 5.884 -7.349 1.00 1.00 H new ATOM 0 HD3 PRO A 29 11.096 4.957 -7.064 1.00 1.00 H new ATOM 392 N TYR A 30 7.306 5.051 -3.658 1.00 1.00 N ATOM 393 CA TYR A 30 5.877 5.123 -3.371 1.00 1.00 C ATOM 394 C TYR A 30 5.337 3.756 -2.963 1.00 1.00 C ATOM 395 O TYR A 30 4.972 2.944 -3.812 1.00 1.00 O ATOM 396 CB TYR A 30 5.112 5.639 -4.594 1.00 1.00 C ATOM 397 CG TYR A 30 4.080 6.695 -4.264 1.00 1.00 C ATOM 398 CD1 TYR A 30 2.983 6.398 -3.466 1.00 1.00 C ATOM 399 CD2 TYR A 30 4.204 7.989 -4.752 1.00 1.00 C ATOM 400 CE1 TYR A 30 2.038 7.361 -3.164 1.00 1.00 C ATOM 401 CE2 TYR A 30 3.265 8.958 -4.455 1.00 1.00 C ATOM 402 CZ TYR A 30 2.184 8.639 -3.661 1.00 1.00 C ATOM 403 OH TYR A 30 1.246 9.600 -3.363 1.00 1.00 O ATOM 0 H TYR A 30 7.719 4.130 -3.510 1.00 1.00 H new ATOM 0 HA TYR A 30 5.734 5.816 -2.542 1.00 1.00 H new ATOM 0 HB2 TYR A 30 5.824 6.050 -5.310 1.00 1.00 H new ATOM 0 HB3 TYR A 30 4.617 4.800 -5.083 1.00 1.00 H new ATOM 0 HD1 TYR A 30 2.866 5.398 -3.075 1.00 1.00 H new ATOM 0 HD2 TYR A 30 5.049 8.242 -5.375 1.00 1.00 H new ATOM 0 HE1 TYR A 30 1.190 7.114 -2.542 1.00 1.00 H new ATOM 0 HE2 TYR A 30 3.377 9.960 -4.843 1.00 1.00 H new ATOM 0 HH TYR A 30 1.497 10.446 -3.790 1.00 1.00 H new ATOM 413 N CYS A 31 5.285 3.509 -1.657 1.00 1.00 N ATOM 414 CA CYS A 31 4.791 2.257 -1.133 1.00 1.00 C ATOM 415 C CYS A 31 3.367 1.989 -1.612 1.00 1.00 C ATOM 416 O CYS A 31 2.519 2.881 -1.590 1.00 1.00 O ATOM 417 CB CYS A 31 4.842 2.309 0.387 1.00 1.00 C ATOM 418 SG CYS A 31 6.521 2.503 1.069 1.00 1.00 S ATOM 0 H CYS A 31 5.584 4.173 -0.943 1.00 1.00 H new ATOM 0 HA CYS A 31 5.418 1.442 -1.495 1.00 1.00 H new ATOM 0 HB2 CYS A 31 4.223 3.137 0.732 1.00 1.00 H new ATOM 0 HB3 CYS A 31 4.403 1.395 0.786 1.00 1.00 H new ATOM 423 N ARG A 32 3.113 0.761 -2.050 1.00 1.00 N ATOM 424 CA ARG A 32 1.792 0.386 -2.541 1.00 1.00 C ATOM 425 C ARG A 32 1.038 -0.438 -1.505 1.00 1.00 C ATOM 426 O ARG A 32 1.643 -1.111 -0.673 1.00 1.00 O ATOM 427 CB ARG A 32 1.906 -0.406 -3.849 1.00 1.00 C ATOM 428 CG ARG A 32 3.215 -0.188 -4.594 1.00 1.00 C ATOM 429 CD ARG A 32 3.020 -0.250 -6.100 1.00 1.00 C ATOM 430 NE ARG A 32 3.758 -1.358 -6.702 1.00 1.00 N ATOM 431 CZ ARG A 32 3.383 -2.632 -6.616 1.00 1.00 C ATOM 432 NH1 ARG A 32 2.280 -2.963 -5.956 1.00 1.00 N ATOM 433 NH2 ARG A 32 4.112 -3.578 -7.192 1.00 1.00 N ATOM 0 H ARG A 32 3.803 0.010 -2.075 1.00 1.00 H new ATOM 0 HA ARG A 32 1.235 1.304 -2.729 1.00 1.00 H new ATOM 0 HB2 ARG A 32 1.798 -1.468 -3.629 1.00 1.00 H new ATOM 0 HB3 ARG A 32 1.078 -0.130 -4.502 1.00 1.00 H new ATOM 0 HG2 ARG A 32 3.633 0.781 -4.320 1.00 1.00 H new ATOM 0 HG3 ARG A 32 3.938 -0.944 -4.289 1.00 1.00 H new ATOM 0 HD2 ARG A 32 1.959 -0.357 -6.324 1.00 1.00 H new ATOM 0 HD3 ARG A 32 3.347 0.689 -6.547 1.00 1.00 H new ATOM 0 HE ARG A 32 4.611 -1.142 -7.219 1.00 1.00 H new ATOM 0 HH11 ARG A 32 1.715 -2.239 -5.512 1.00 1.00 H new ATOM 0 HH12 ARG A 32 1.997 -3.941 -5.893 1.00 1.00 H new ATOM 0 HH21 ARG A 32 4.960 -3.329 -7.701 1.00 1.00 H new ATOM 0 HH22 ARG A 32 3.825 -4.554 -7.126 1.00 1.00 H new ATOM 447 N CYS A 33 -0.288 -0.383 -1.566 1.00 1.00 N ATOM 448 CA CYS A 33 -1.131 -1.128 -0.638 1.00 1.00 C ATOM 449 C CYS A 33 -2.014 -2.115 -1.395 1.00 1.00 C ATOM 450 O CYS A 33 -2.699 -1.742 -2.348 1.00 1.00 O ATOM 451 CB CYS A 33 -1.997 -0.168 0.182 1.00 1.00 C ATOM 452 SG CYS A 33 -1.947 -0.473 1.978 1.00 1.00 S ATOM 0 H CYS A 33 -0.803 0.171 -2.250 1.00 1.00 H new ATOM 0 HA CYS A 33 -0.487 -1.686 0.041 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -1.671 0.854 -0.012 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -3.029 -0.244 -0.160 1.00 1.00 H new ATOM 457 N ARG A 34 -1.990 -3.375 -0.970 1.00 1.00 N ATOM 458 CA ARG A 34 -2.787 -4.411 -1.619 1.00 1.00 C ATOM 459 C ARG A 34 -3.034 -5.582 -0.676 1.00 1.00 C ATOM 460 O ARG A 34 -2.470 -5.641 0.413 1.00 1.00 O ATOM 461 CB ARG A 34 -2.084 -4.903 -2.886 1.00 1.00 C ATOM 462 CG ARG A 34 -3.037 -5.218 -4.028 1.00 1.00 C ATOM 463 CD ARG A 34 -2.643 -6.499 -4.746 1.00 1.00 C ATOM 464 NE ARG A 34 -3.065 -6.495 -6.145 1.00 1.00 N ATOM 465 CZ ARG A 34 -2.421 -5.845 -7.111 1.00 1.00 C ATOM 466 NH1 ARG A 34 -1.326 -5.147 -6.836 1.00 1.00 N ATOM 467 NH2 ARG A 34 -2.873 -5.892 -8.357 1.00 1.00 N ATOM 0 H ARG A 34 -1.430 -3.702 -0.183 1.00 1.00 H new ATOM 0 HA ARG A 34 -3.750 -3.977 -1.888 1.00 1.00 H new ATOM 0 HB2 ARG A 34 -1.374 -4.144 -3.215 1.00 1.00 H new ATOM 0 HB3 ARG A 34 -1.508 -5.797 -2.648 1.00 1.00 H new ATOM 0 HG2 ARG A 34 -4.051 -5.314 -3.641 1.00 1.00 H new ATOM 0 HG3 ARG A 34 -3.044 -4.390 -4.737 1.00 1.00 H new ATOM 0 HD2 ARG A 34 -1.562 -6.626 -4.694 1.00 1.00 H new ATOM 0 HD3 ARG A 34 -3.089 -7.353 -4.235 1.00 1.00 H new ATOM 0 HE ARG A 34 -3.902 -7.021 -6.396 1.00 1.00 H new ATOM 0 HH11 ARG A 34 -0.974 -5.107 -5.880 1.00 1.00 H new ATOM 0 HH12 ARG A 34 -0.837 -4.651 -7.581 1.00 1.00 H new ATOM 0 HH21 ARG A 34 -3.714 -6.426 -8.575 1.00 1.00 H new ATOM 0 HH22 ARG A 34 -2.379 -5.394 -9.098 1.00 1.00 H new ATOM 481 N ASN A 35 -3.882 -6.515 -1.101 1.00 1.00 N ATOM 482 CA ASN A 35 -4.206 -7.687 -0.291 1.00 1.00 C ATOM 483 C ASN A 35 -2.948 -8.332 0.286 1.00 1.00 C ATOM 484 O ASN A 35 -1.829 -7.985 -0.095 1.00 1.00 O ATOM 485 CB ASN A 35 -4.981 -8.708 -1.127 1.00 1.00 C ATOM 486 CG ASN A 35 -5.812 -9.646 -0.273 1.00 1.00 C ATOM 487 OD1 ASN A 35 -5.685 -10.944 -0.523 1.00 1.00 O flip ATOM 488 ND2 ASN A 35 -6.559 -9.209 0.602 1.00 1.00 N flip ATOM 0 H ASN A 35 -4.358 -6.482 -2.003 1.00 1.00 H new ATOM 0 HA ASN A 35 -4.827 -7.356 0.541 1.00 1.00 H new ATOM 0 HB2 ASN A 35 -5.634 -8.182 -1.824 1.00 1.00 H new ATOM 0 HB3 ASN A 35 -4.280 -9.291 -1.725 1.00 1.00 H new ATOM 0 HD21 ASN A 35 -6.626 -8.204 0.760 1.00 1.00 H new ATOM 0 HD22 ASN A 35 -7.111 -9.852 1.169 1.00 1.00 H new ATOM 495 N ASN A 36 -3.141 -9.267 1.210 1.00 1.00 N ATOM 496 CA ASN A 36 -2.021 -9.957 1.847 1.00 1.00 C ATOM 497 C ASN A 36 -1.318 -10.886 0.863 1.00 1.00 C ATOM 498 O ASN A 36 -0.247 -10.566 0.349 1.00 1.00 O ATOM 499 CB ASN A 36 -2.490 -10.748 3.079 1.00 1.00 C ATOM 500 CG ASN A 36 -3.886 -11.325 2.927 1.00 1.00 C ATOM 501 OD1 ASN A 36 -4.177 -12.030 1.961 1.00 1.00 O ATOM 502 ND2 ASN A 36 -4.757 -11.027 3.884 1.00 1.00 N ATOM 0 H ASN A 36 -4.060 -9.565 1.535 1.00 1.00 H new ATOM 0 HA ASN A 36 -1.310 -9.198 2.173 1.00 1.00 H new ATOM 0 HB2 ASN A 36 -1.788 -11.560 3.270 1.00 1.00 H new ATOM 0 HB3 ASN A 36 -2.467 -10.095 3.952 1.00 1.00 H new ATOM 0 HD21 ASN A 36 -5.710 -11.386 3.836 1.00 1.00 H new ATOM 0 HD22 ASN A 36 -4.473 -10.439 4.667 1.00 1.00 H new ATOM 509 N SER A 37 -1.926 -12.034 0.607 1.00 1.00 N ATOM 510 CA SER A 37 -1.361 -13.012 -0.315 1.00 1.00 C ATOM 511 C SER A 37 -2.155 -13.055 -1.617 1.00 1.00 C ATOM 512 O SER A 37 -2.959 -12.128 -1.849 1.00 1.00 O ATOM 513 CB SER A 37 -1.342 -14.400 0.330 1.00 1.00 C ATOM 514 OG SER A 37 -0.182 -15.121 -0.047 1.00 1.00 O ATOM 0 H SER A 37 -2.813 -12.313 1.025 1.00 1.00 H new ATOM 0 HA SER A 37 -0.339 -12.710 -0.544 1.00 1.00 H new ATOM 0 HB2 SER A 37 -1.376 -14.301 1.415 1.00 1.00 H new ATOM 0 HB3 SER A 37 -2.232 -14.955 0.033 1.00 1.00 H new ATOM 0 HG SER A 37 -0.192 -16.003 0.379 1.00 1.00 H new