USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 320 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 31 TYR OH : rot 30:sc= -1.38 USER MOD Set 1.2: A 47 GLN : amide:sc= -3.62 K(o=-5,f=-3.7) USER MOD Single : A 1 ASN : amide:sc= -2.25! C(o=-2.3!,f=-4.3!) USER MOD Single : A 1 ASN N :NH3+ -126:sc= 0.719 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 46:sc= 0.477 USER MOD Single : A 10 THR OG1 : rot -46:sc= 0.986 USER MOD Single : A 13 TYR OH : rot 180:sc= -1.78! USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 89:sc= 1.26 USER MOD Single : A 24 THR OG1 : rot -92:sc= 0.447 USER MOD Single : A 25 THR OG1 : rot -128:sc= 0.409 USER MOD Single : A 28 GLN : amide:sc=-0.00297 X(o=-0.003,f=-0.096) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -21:sc= 0.702 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -0.831 K(o=-0.83,f=-1.5) USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot -28:sc= -0.587 USER MOD Single : A 51 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 10.332 -3.699 1.469 1.00 0.00 N ATOM 2 CA ASN A 1 9.880 -4.851 0.707 1.00 0.00 C ATOM 3 C ASN A 1 8.423 -5.151 1.062 1.00 0.00 C ATOM 4 O ASN A 1 8.136 -5.654 2.148 1.00 0.00 O ATOM 5 CB ASN A 1 10.713 -6.091 1.037 1.00 0.00 C ATOM 6 CG ASN A 1 11.227 -6.762 -0.239 1.00 0.00 C ATOM 7 OD1 ASN A 1 10.758 -6.508 -1.336 1.00 0.00 O ATOM 8 ND2 ASN A 1 12.214 -7.629 -0.034 1.00 0.00 N ATOM 0 H1 ASN A 1 10.718 -2.983 0.820 1.00 0.00 H new ATOM 0 H2 ASN A 1 9.531 -3.294 1.994 1.00 0.00 H new ATOM 0 H3 ASN A 1 11.071 -3.994 2.138 1.00 0.00 H new ATOM 0 HA ASN A 1 9.986 -4.618 -0.352 1.00 0.00 H new ATOM 0 HB2 ASN A 1 11.555 -5.810 1.669 1.00 0.00 H new ATOM 0 HB3 ASN A 1 10.109 -6.798 1.606 1.00 0.00 H new ATOM 0 HD21 ASN A 1 12.626 -8.129 -0.822 1.00 0.00 H new ATOM 0 HD22 ASN A 1 12.559 -7.794 0.911 1.00 0.00 H new ATOM 15 N PRO A 2 7.517 -4.823 0.102 1.00 0.00 N ATOM 16 CA PRO A 2 6.097 -5.052 0.304 1.00 0.00 C ATOM 17 C PRO A 2 5.756 -6.538 0.165 1.00 0.00 C ATOM 18 O PRO A 2 4.597 -6.927 0.294 1.00 0.00 O ATOM 19 CB PRO A 2 5.407 -4.185 -0.737 1.00 0.00 C ATOM 20 CG PRO A 2 6.465 -3.864 -1.780 1.00 0.00 C ATOM 21 CD PRO A 2 7.820 -4.226 -1.195 1.00 0.00 C ATOM 0 HA PRO A 2 5.767 -4.786 1.308 1.00 0.00 H new ATOM 0 HB2 PRO A 2 4.563 -4.710 -1.185 1.00 0.00 H new ATOM 0 HB3 PRO A 2 5.013 -3.274 -0.287 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.282 -4.427 -2.695 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.433 -2.807 -2.044 1.00 0.00 H new ATOM 0 HD2 PRO A 2 8.354 -4.926 -1.838 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.453 -3.345 -1.087 1.00 0.00 H new ATOM 29 N GLU A 3 6.788 -7.326 -0.097 1.00 0.00 N ATOM 30 CA GLU A 3 6.613 -8.760 -0.254 1.00 0.00 C ATOM 31 C GLU A 3 5.953 -9.355 0.992 1.00 0.00 C ATOM 32 O GLU A 3 5.089 -10.224 0.887 1.00 0.00 O ATOM 33 CB GLU A 3 7.948 -9.447 -0.548 1.00 0.00 C ATOM 34 CG GLU A 3 8.998 -9.076 0.501 1.00 0.00 C ATOM 35 CD GLU A 3 9.259 -10.245 1.453 1.00 0.00 C ATOM 36 OE1 GLU A 3 8.385 -10.481 2.315 1.00 0.00 O ATOM 37 OE2 GLU A 3 10.327 -10.876 1.297 1.00 0.00 O ATOM 0 H GLU A 3 7.748 -6.999 -0.205 1.00 0.00 H new ATOM 0 HA GLU A 3 5.957 -8.934 -1.107 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.809 -10.528 -0.562 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.300 -9.157 -1.538 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.927 -8.791 0.006 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.660 -8.209 1.068 1.00 0.00 H new ATOM 44 N ASP A 4 6.386 -8.862 2.143 1.00 0.00 N ATOM 45 CA ASP A 4 5.848 -9.334 3.408 1.00 0.00 C ATOM 46 C ASP A 4 4.475 -8.701 3.641 1.00 0.00 C ATOM 47 O ASP A 4 3.551 -9.368 4.105 1.00 0.00 O ATOM 48 CB ASP A 4 6.755 -8.937 4.574 1.00 0.00 C ATOM 49 CG ASP A 4 6.705 -9.876 5.781 1.00 0.00 C ATOM 50 OD1 ASP A 4 6.097 -10.958 5.634 1.00 0.00 O ATOM 51 OD2 ASP A 4 7.276 -9.491 6.824 1.00 0.00 O ATOM 0 H ASP A 4 7.103 -8.141 2.226 1.00 0.00 H new ATOM 0 HA ASP A 4 5.777 -10.421 3.360 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.783 -8.886 4.214 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.482 -7.934 4.902 1.00 0.00 H new ATOM 56 N TRP A 5 4.384 -7.422 3.308 1.00 0.00 N ATOM 57 CA TRP A 5 3.139 -6.692 3.475 1.00 0.00 C ATOM 58 C TRP A 5 2.357 -6.784 2.163 1.00 0.00 C ATOM 59 O TRP A 5 2.539 -7.726 1.393 1.00 0.00 O ATOM 60 CB TRP A 5 3.403 -5.250 3.914 1.00 0.00 C ATOM 61 CG TRP A 5 4.846 -4.986 4.346 1.00 0.00 C ATOM 62 CD1 TRP A 5 5.550 -5.612 5.299 1.00 0.00 C ATOM 63 CD2 TRP A 5 5.740 -3.993 3.798 1.00 0.00 C ATOM 64 NE1 TRP A 5 6.826 -5.098 5.405 1.00 0.00 N ATOM 65 CE2 TRP A 5 6.945 -4.082 4.464 1.00 0.00 C ATOM 66 CE3 TRP A 5 5.536 -3.051 2.774 1.00 0.00 C ATOM 67 CZ2 TRP A 5 8.041 -3.258 4.179 1.00 0.00 C ATOM 68 CZ3 TRP A 5 6.640 -2.235 2.502 1.00 0.00 C ATOM 69 CH2 TRP A 5 7.861 -2.312 3.162 1.00 0.00 C ATOM 0 H TRP A 5 5.152 -6.872 2.923 1.00 0.00 H new ATOM 0 HA TRP A 5 2.538 -7.133 4.270 1.00 0.00 H new ATOM 0 HB2 TRP A 5 3.152 -4.579 3.092 1.00 0.00 H new ATOM 0 HB3 TRP A 5 2.736 -5.005 4.741 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.167 -6.418 5.908 1.00 0.00 H new ATOM 0 HE1 TRP A 5 7.549 -5.407 6.055 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.601 -2.964 2.240 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.975 -3.347 4.715 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 6.536 -1.493 1.724 1.00 0.00 H new ATOM 0 HH2 TRP A 5 8.667 -1.646 2.892 1.00 0.00 H new ATOM 80 N PHE A 6 1.503 -5.794 1.950 1.00 0.00 N ATOM 81 CA PHE A 6 0.693 -5.752 0.744 1.00 0.00 C ATOM 82 C PHE A 6 -0.167 -7.012 0.617 1.00 0.00 C ATOM 83 O PHE A 6 0.360 -8.118 0.513 1.00 0.00 O ATOM 84 CB PHE A 6 1.657 -5.685 -0.441 1.00 0.00 C ATOM 85 CG PHE A 6 1.001 -5.965 -1.795 1.00 0.00 C ATOM 86 CD1 PHE A 6 0.025 -5.140 -2.261 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.393 -7.040 -2.531 1.00 0.00 C ATOM 88 CE1 PHE A 6 -0.584 -5.401 -3.517 1.00 0.00 C ATOM 89 CE2 PHE A 6 0.783 -7.300 -3.787 1.00 0.00 C ATOM 90 CZ PHE A 6 -0.192 -6.475 -4.253 1.00 0.00 C ATOM 0 H PHE A 6 1.354 -5.015 2.592 1.00 0.00 H new ATOM 0 HA PHE A 6 0.026 -4.891 0.774 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.114 -4.696 -0.468 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.461 -6.404 -0.283 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.286 -4.287 -1.676 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.167 -7.695 -2.160 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.359 -4.746 -3.888 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.094 -8.153 -4.372 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.655 -6.673 -5.208 1.00 0.00 H new ATOM 100 N THR A 7 -1.475 -6.801 0.629 1.00 0.00 N ATOM 101 CA THR A 7 -2.412 -7.905 0.516 1.00 0.00 C ATOM 102 C THR A 7 -3.180 -7.820 -0.804 1.00 0.00 C ATOM 103 O THR A 7 -4.203 -7.142 -0.888 1.00 0.00 O ATOM 104 CB THR A 7 -3.318 -7.885 1.749 1.00 0.00 C ATOM 105 OG1 THR A 7 -3.786 -6.541 1.813 1.00 0.00 O ATOM 106 CG2 THR A 7 -2.537 -8.070 3.052 1.00 0.00 C ATOM 0 H THR A 7 -1.908 -5.881 0.715 1.00 0.00 H new ATOM 0 HA THR A 7 -1.893 -8.863 0.492 1.00 0.00 H new ATOM 0 HB THR A 7 -4.069 -8.670 1.661 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.078 -6.254 0.923 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.227 -8.048 3.896 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.018 -9.028 3.032 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.809 -7.265 3.157 1.00 0.00 H new ATOM 114 N PRO A 8 -2.644 -8.535 -1.829 1.00 0.00 N ATOM 115 CA PRO A 8 -3.268 -8.547 -3.141 1.00 0.00 C ATOM 116 C PRO A 8 -4.525 -9.420 -3.143 1.00 0.00 C ATOM 117 O PRO A 8 -5.326 -9.358 -4.074 1.00 0.00 O ATOM 118 CB PRO A 8 -2.191 -9.054 -4.085 1.00 0.00 C ATOM 119 CG PRO A 8 -1.160 -9.746 -3.207 1.00 0.00 C ATOM 120 CD PRO A 8 -1.434 -9.349 -1.766 1.00 0.00 C ATOM 0 HA PRO A 8 -3.617 -7.561 -3.449 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.607 -9.745 -4.818 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.741 -8.232 -4.642 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.224 -10.828 -3.324 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.152 -9.453 -3.499 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.579 -10.226 -1.135 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.600 -8.787 -1.345 1.00 0.00 H new ATOM 128 N ASP A 9 -4.657 -10.213 -2.090 1.00 0.00 N ATOM 129 CA ASP A 9 -5.802 -11.098 -1.958 1.00 0.00 C ATOM 130 C ASP A 9 -7.045 -10.270 -1.627 1.00 0.00 C ATOM 131 O ASP A 9 -8.162 -10.784 -1.651 1.00 0.00 O ATOM 132 CB ASP A 9 -5.591 -12.107 -0.829 1.00 0.00 C ATOM 133 CG ASP A 9 -5.758 -13.574 -1.232 1.00 0.00 C ATOM 134 OD1 ASP A 9 -6.575 -13.822 -2.145 1.00 0.00 O ATOM 135 OD2 ASP A 9 -5.065 -14.414 -0.618 1.00 0.00 O ATOM 0 H ASP A 9 -3.990 -10.261 -1.320 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.926 -11.632 -2.900 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -4.589 -11.970 -0.422 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.294 -11.884 -0.027 1.00 0.00 H new ATOM 140 N THR A 10 -6.809 -9.001 -1.325 1.00 0.00 N ATOM 141 CA THR A 10 -7.896 -8.098 -0.989 1.00 0.00 C ATOM 142 C THR A 10 -7.645 -6.715 -1.594 1.00 0.00 C ATOM 143 O THR A 10 -7.892 -5.697 -0.948 1.00 0.00 O ATOM 144 CB THR A 10 -8.041 -8.078 0.534 1.00 0.00 C ATOM 145 OG1 THR A 10 -9.160 -7.227 0.765 1.00 0.00 O ATOM 146 CG2 THR A 10 -6.879 -7.360 1.223 1.00 0.00 C ATOM 0 H THR A 10 -5.881 -8.578 -1.306 1.00 0.00 H new ATOM 0 HA THR A 10 -8.840 -8.439 -1.415 1.00 0.00 H new ATOM 0 HB THR A 10 -8.108 -9.101 0.906 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.074 -6.418 0.219 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.031 -7.374 2.302 1.00 0.00 H new ATOM 0 HG22 THR A 10 -5.944 -7.866 0.982 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.833 -6.327 0.877 1.00 0.00 H new ATOM 154 N CYS A 11 -7.159 -6.722 -2.826 1.00 0.00 N ATOM 155 CA CYS A 11 -6.873 -5.481 -3.525 1.00 0.00 C ATOM 156 C CYS A 11 -7.197 -5.678 -5.007 1.00 0.00 C ATOM 157 O CYS A 11 -7.488 -6.792 -5.439 1.00 0.00 O ATOM 158 CB CYS A 11 -5.425 -5.033 -3.312 1.00 0.00 C ATOM 159 SG CYS A 11 -5.207 -3.232 -3.071 1.00 0.00 S ATOM 0 H CYS A 11 -6.956 -7.568 -3.359 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.495 -4.682 -3.122 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.023 -5.553 -2.443 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.833 -5.345 -4.172 1.00 0.00 H new ATOM 164 N ALA A 12 -7.135 -4.579 -5.745 1.00 0.00 N ATOM 165 CA ALA A 12 -7.419 -4.618 -7.170 1.00 0.00 C ATOM 166 C ALA A 12 -6.165 -5.068 -7.923 1.00 0.00 C ATOM 167 O ALA A 12 -6.257 -5.812 -8.898 1.00 0.00 O ATOM 168 CB ALA A 12 -7.913 -3.245 -7.629 1.00 0.00 C ATOM 0 H ALA A 12 -6.892 -3.657 -5.383 1.00 0.00 H new ATOM 0 HA ALA A 12 -8.209 -5.338 -7.385 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.126 -3.274 -8.698 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -8.821 -2.984 -7.085 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.145 -2.497 -7.432 1.00 0.00 H new ATOM 174 N TYR A 13 -5.024 -4.599 -7.441 1.00 0.00 N ATOM 175 CA TYR A 13 -3.754 -4.944 -8.056 1.00 0.00 C ATOM 176 C TYR A 13 -3.204 -6.252 -7.483 1.00 0.00 C ATOM 177 O TYR A 13 -3.476 -6.592 -6.332 1.00 0.00 O ATOM 178 CB TYR A 13 -2.793 -3.805 -7.709 1.00 0.00 C ATOM 179 CG TYR A 13 -3.370 -2.409 -7.951 1.00 0.00 C ATOM 180 CD1 TYR A 13 -3.713 -2.016 -9.229 1.00 0.00 C ATOM 181 CD2 TYR A 13 -3.547 -1.542 -6.892 1.00 0.00 C ATOM 182 CE1 TYR A 13 -4.256 -0.702 -9.457 1.00 0.00 C ATOM 183 CE2 TYR A 13 -4.090 -0.228 -7.120 1.00 0.00 C ATOM 184 CZ TYR A 13 -4.418 0.127 -8.391 1.00 0.00 C ATOM 185 OH TYR A 13 -4.931 1.368 -8.606 1.00 0.00 O ATOM 0 H TYR A 13 -4.952 -3.983 -6.631 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.873 -5.077 -9.131 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.506 -3.892 -6.661 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.883 -3.918 -8.299 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.574 -2.694 -10.058 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.278 -1.849 -5.892 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.528 -0.382 -10.452 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.234 0.460 -6.300 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.991 1.849 -7.754 1.00 0.00 H new ATOM 195 N GLY A 14 -2.440 -6.949 -8.311 1.00 0.00 N ATOM 196 CA GLY A 14 -1.850 -8.212 -7.900 1.00 0.00 C ATOM 197 C GLY A 14 -0.348 -8.059 -7.649 1.00 0.00 C ATOM 198 O GLY A 14 0.280 -8.941 -7.065 1.00 0.00 O ATOM 0 H GLY A 14 -2.216 -6.663 -9.264 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.339 -8.568 -6.994 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.019 -8.964 -8.670 1.00 0.00 H new ATOM 202 N ASP A 15 0.183 -6.933 -8.101 1.00 0.00 N ATOM 203 CA ASP A 15 1.599 -6.653 -7.932 1.00 0.00 C ATOM 204 C ASP A 15 1.801 -5.809 -6.672 1.00 0.00 C ATOM 205 O ASP A 15 0.985 -4.941 -6.365 1.00 0.00 O ATOM 206 CB ASP A 15 2.151 -5.866 -9.122 1.00 0.00 C ATOM 207 CG ASP A 15 1.589 -6.276 -10.485 1.00 0.00 C ATOM 208 OD1 ASP A 15 0.519 -5.738 -10.843 1.00 0.00 O ATOM 209 OD2 ASP A 15 2.243 -7.118 -11.138 1.00 0.00 O ATOM 0 H ASP A 15 -0.341 -6.204 -8.584 1.00 0.00 H new ATOM 0 HA ASP A 15 2.124 -7.605 -7.855 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.946 -4.807 -8.965 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.235 -5.981 -9.143 1.00 0.00 H new ATOM 214 N SER A 16 2.892 -6.093 -5.977 1.00 0.00 N ATOM 215 CA SER A 16 3.212 -5.370 -4.757 1.00 0.00 C ATOM 216 C SER A 16 3.907 -4.051 -5.098 1.00 0.00 C ATOM 217 O SER A 16 3.662 -3.032 -4.454 1.00 0.00 O ATOM 218 CB SER A 16 4.094 -6.212 -3.833 1.00 0.00 C ATOM 219 OG SER A 16 5.288 -6.642 -4.481 1.00 0.00 O ATOM 0 H SER A 16 3.566 -6.814 -6.235 1.00 0.00 H new ATOM 0 HA SER A 16 2.281 -5.157 -4.231 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.351 -5.630 -2.948 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.534 -7.082 -3.491 1.00 0.00 H new ATOM 0 HG SER A 16 5.825 -7.175 -3.858 1.00 0.00 H new ATOM 225 N ASN A 17 4.761 -4.113 -6.109 1.00 0.00 N ATOM 226 CA ASN A 17 5.494 -2.935 -6.542 1.00 0.00 C ATOM 227 C ASN A 17 4.511 -1.904 -7.100 1.00 0.00 C ATOM 228 O ASN A 17 4.527 -0.743 -6.694 1.00 0.00 O ATOM 229 CB ASN A 17 6.491 -3.283 -7.649 1.00 0.00 C ATOM 230 CG ASN A 17 7.588 -4.213 -7.126 1.00 0.00 C ATOM 231 OD1 ASN A 17 7.682 -4.502 -5.944 1.00 0.00 O ATOM 232 ND2 ASN A 17 8.411 -4.663 -8.069 1.00 0.00 N ATOM 0 H ASN A 17 4.962 -4.960 -6.641 1.00 0.00 H new ATOM 0 HA ASN A 17 6.033 -2.539 -5.682 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.968 -3.761 -8.477 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.939 -2.370 -8.040 1.00 0.00 H new ATOM 0 HD21 ASN A 17 9.177 -5.289 -7.821 1.00 0.00 H new ATOM 0 HD22 ASN A 17 8.276 -4.382 -9.040 1.00 0.00 H new ATOM 239 N THR A 18 3.677 -2.366 -8.020 1.00 0.00 N ATOM 240 CA THR A 18 2.689 -1.498 -8.638 1.00 0.00 C ATOM 241 C THR A 18 1.640 -1.069 -7.610 1.00 0.00 C ATOM 242 O THR A 18 1.146 0.056 -7.654 1.00 0.00 O ATOM 243 CB THR A 18 2.095 -2.237 -9.839 1.00 0.00 C ATOM 244 OG1 THR A 18 1.829 -1.205 -10.784 1.00 0.00 O ATOM 245 CG2 THR A 18 0.718 -2.832 -9.539 1.00 0.00 C ATOM 0 H THR A 18 3.665 -3.330 -8.352 1.00 0.00 H new ATOM 0 HA THR A 18 3.143 -0.575 -8.998 1.00 0.00 H new ATOM 0 HB THR A 18 2.774 -3.032 -10.147 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.443 -1.596 -11.595 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.343 -3.345 -10.424 1.00 0.00 H new ATOM 0 HG22 THR A 18 0.800 -3.542 -8.716 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.029 -2.034 -9.263 1.00 0.00 H new ATOM 253 N ALA A 19 1.331 -1.989 -6.708 1.00 0.00 N ATOM 254 CA ALA A 19 0.350 -1.721 -5.670 1.00 0.00 C ATOM 255 C ALA A 19 0.818 -0.533 -4.827 1.00 0.00 C ATOM 256 O ALA A 19 0.124 0.479 -4.734 1.00 0.00 O ATOM 257 CB ALA A 19 0.134 -2.982 -4.832 1.00 0.00 C ATOM 0 H ALA A 19 1.743 -2.921 -6.675 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.611 -1.455 -6.110 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.602 -2.780 -4.054 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.227 -3.787 -5.472 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.076 -3.279 -4.372 1.00 0.00 H new ATOM 263 N TRP A 20 1.991 -0.696 -4.233 1.00 0.00 N ATOM 264 CA TRP A 20 2.560 0.350 -3.401 1.00 0.00 C ATOM 265 C TRP A 20 2.661 1.623 -4.244 1.00 0.00 C ATOM 266 O TRP A 20 2.244 2.695 -3.809 1.00 0.00 O ATOM 267 CB TRP A 20 3.904 -0.086 -2.814 1.00 0.00 C ATOM 268 CG TRP A 20 4.652 1.026 -2.076 1.00 0.00 C ATOM 269 CD1 TRP A 20 5.123 2.177 -2.576 1.00 0.00 C ATOM 270 CD2 TRP A 20 4.997 1.047 -0.675 1.00 0.00 C ATOM 271 NE1 TRP A 20 5.744 2.934 -1.604 1.00 0.00 N ATOM 272 CE2 TRP A 20 5.665 2.225 -0.411 1.00 0.00 C ATOM 273 CE3 TRP A 20 4.753 0.101 0.337 1.00 0.00 C ATOM 274 CZ2 TRP A 20 6.144 2.568 0.859 1.00 0.00 C ATOM 275 CZ3 TRP A 20 5.239 0.458 1.600 1.00 0.00 C ATOM 276 CH2 TRP A 20 5.913 1.640 1.882 1.00 0.00 C ATOM 0 H TRP A 20 2.563 -1.537 -4.312 1.00 0.00 H new ATOM 0 HA TRP A 20 1.919 0.551 -2.543 1.00 0.00 H new ATOM 0 HB2 TRP A 20 3.737 -0.915 -2.127 1.00 0.00 H new ATOM 0 HB3 TRP A 20 4.535 -0.462 -3.619 1.00 0.00 H new ATOM 0 HD1 TRP A 20 5.028 2.474 -3.610 1.00 0.00 H new ATOM 0 HE1 TRP A 20 6.181 3.846 -1.736 1.00 0.00 H new ATOM 0 HE3 TRP A 20 4.232 -0.827 0.154 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.663 3.498 1.040 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 5.079 -0.234 2.413 1.00 0.00 H new ATOM 0 HH2 TRP A 20 6.257 1.842 2.886 1.00 0.00 H new ATOM 287 N THR A 21 3.218 1.463 -5.435 1.00 0.00 N ATOM 288 CA THR A 21 3.379 2.586 -6.343 1.00 0.00 C ATOM 289 C THR A 21 2.034 3.272 -6.586 1.00 0.00 C ATOM 290 O THR A 21 1.893 4.471 -6.347 1.00 0.00 O ATOM 291 CB THR A 21 4.037 2.068 -7.624 1.00 0.00 C ATOM 292 OG1 THR A 21 5.423 2.341 -7.437 1.00 0.00 O ATOM 293 CG2 THR A 21 3.656 2.895 -8.854 1.00 0.00 C ATOM 0 H THR A 21 3.564 0.572 -5.793 1.00 0.00 H new ATOM 0 HA THR A 21 4.026 3.351 -5.915 1.00 0.00 H new ATOM 0 HB THR A 21 3.752 1.028 -7.784 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.925 2.035 -8.221 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.150 2.485 -9.735 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.576 2.861 -8.995 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.971 3.928 -8.709 1.00 0.00 H new ATOM 301 N THR A 22 1.080 2.484 -7.058 1.00 0.00 N ATOM 302 CA THR A 22 -0.249 3.001 -7.336 1.00 0.00 C ATOM 303 C THR A 22 -0.879 3.565 -6.061 1.00 0.00 C ATOM 304 O THR A 22 -1.837 4.334 -6.125 1.00 0.00 O ATOM 305 CB THR A 22 -1.070 1.878 -7.973 1.00 0.00 C ATOM 306 OG1 THR A 22 -0.352 1.555 -9.161 1.00 0.00 O ATOM 307 CG2 THR A 22 -2.430 2.361 -8.480 1.00 0.00 C ATOM 0 H THR A 22 1.201 1.491 -7.255 1.00 0.00 H new ATOM 0 HA THR A 22 -0.210 3.834 -8.038 1.00 0.00 H new ATOM 0 HB THR A 22 -1.217 1.079 -7.246 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.314 0.864 -8.963 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.971 1.525 -8.922 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.006 2.766 -7.648 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.284 3.137 -9.232 1.00 0.00 H new ATOM 315 N CYS A 23 -0.316 3.161 -4.932 1.00 0.00 N ATOM 316 CA CYS A 23 -0.810 3.617 -3.644 1.00 0.00 C ATOM 317 C CYS A 23 -0.139 4.953 -3.317 1.00 0.00 C ATOM 318 O CYS A 23 -0.773 5.851 -2.765 1.00 0.00 O ATOM 319 CB CYS A 23 -0.574 2.577 -2.547 1.00 0.00 C ATOM 320 SG CYS A 23 -2.088 1.752 -1.933 1.00 0.00 S ATOM 0 H CYS A 23 0.478 2.523 -4.882 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.890 3.757 -3.695 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.108 1.817 -2.927 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.075 3.062 -1.708 1.00 0.00 H new ATOM 325 N THR A 24 1.134 5.042 -3.672 1.00 0.00 N ATOM 326 CA THR A 24 1.897 6.253 -3.423 1.00 0.00 C ATOM 327 C THR A 24 1.677 7.263 -4.551 1.00 0.00 C ATOM 328 O THR A 24 2.602 7.575 -5.299 1.00 0.00 O ATOM 329 CB THR A 24 3.364 5.858 -3.239 1.00 0.00 C ATOM 330 OG1 THR A 24 3.607 4.926 -4.290 1.00 0.00 O ATOM 331 CG2 THR A 24 3.597 5.048 -1.962 1.00 0.00 C ATOM 0 H THR A 24 1.656 4.295 -4.130 1.00 0.00 H new ATOM 0 HA THR A 24 1.563 6.751 -2.513 1.00 0.00 H new ATOM 0 HB THR A 24 3.981 6.756 -3.217 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.433 4.017 -3.968 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.654 4.794 -1.880 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.298 5.639 -1.096 1.00 0.00 H new ATOM 0 HG23 THR A 24 3.006 4.133 -1.998 1.00 0.00 H new ATOM 339 N THR A 25 0.446 7.746 -4.638 1.00 0.00 N ATOM 340 CA THR A 25 0.093 8.714 -5.661 1.00 0.00 C ATOM 341 C THR A 25 -0.945 9.702 -5.126 1.00 0.00 C ATOM 342 O THR A 25 -1.676 9.391 -4.186 1.00 0.00 O ATOM 343 CB THR A 25 -0.381 7.945 -6.896 1.00 0.00 C ATOM 344 OG1 THR A 25 -1.243 6.940 -6.370 1.00 0.00 O ATOM 345 CG2 THR A 25 0.747 7.156 -7.564 1.00 0.00 C ATOM 0 H THR A 25 -0.319 7.484 -4.016 1.00 0.00 H new ATOM 0 HA THR A 25 0.954 9.319 -5.947 1.00 0.00 H new ATOM 0 HB THR A 25 -0.810 8.643 -7.615 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.968 6.063 -6.710 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.356 6.629 -8.435 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.534 7.842 -7.878 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.155 6.435 -6.856 1.00 0.00 H new ATOM 353 N PRO A 26 -0.978 10.903 -5.762 1.00 0.00 N ATOM 354 CA PRO A 26 -1.914 11.939 -5.359 1.00 0.00 C ATOM 355 C PRO A 26 -3.332 11.611 -5.833 1.00 0.00 C ATOM 356 O PRO A 26 -3.563 11.422 -7.026 1.00 0.00 O ATOM 357 CB PRO A 26 -1.368 13.221 -5.965 1.00 0.00 C ATOM 358 CG PRO A 26 -0.411 12.788 -7.064 1.00 0.00 C ATOM 359 CD PRO A 26 -0.127 11.306 -6.878 1.00 0.00 C ATOM 0 HA PRO A 26 -1.999 12.031 -4.276 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.173 13.836 -6.368 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.854 13.820 -5.213 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.848 12.973 -8.045 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.514 13.363 -7.014 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -0.363 10.741 -7.780 1.00 0.00 H new ATOM 0 HD3 PRO A 26 0.926 11.129 -6.657 1.00 0.00 H new ATOM 367 N GLY A 27 -4.243 11.552 -4.873 1.00 0.00 N ATOM 368 CA GLY A 27 -5.632 11.250 -5.177 1.00 0.00 C ATOM 369 C GLY A 27 -6.517 11.445 -3.945 1.00 0.00 C ATOM 370 O GLY A 27 -6.146 12.161 -3.016 1.00 0.00 O ATOM 0 H GLY A 27 -4.047 11.708 -3.884 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -5.980 11.894 -5.985 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -5.716 10.222 -5.530 1.00 0.00 H new ATOM 374 N GLN A 28 -7.672 10.795 -3.976 1.00 0.00 N ATOM 375 CA GLN A 28 -8.613 10.888 -2.874 1.00 0.00 C ATOM 376 C GLN A 28 -8.293 9.834 -1.812 1.00 0.00 C ATOM 377 O GLN A 28 -8.525 10.054 -0.624 1.00 0.00 O ATOM 378 CB GLN A 28 -10.054 10.746 -3.370 1.00 0.00 C ATOM 379 CG GLN A 28 -10.524 12.028 -4.061 1.00 0.00 C ATOM 380 CD GLN A 28 -10.685 11.811 -5.567 1.00 0.00 C ATOM 381 OE1 GLN A 28 -9.724 11.703 -6.311 1.00 0.00 O ATOM 382 NE2 GLN A 28 -11.950 11.754 -5.973 1.00 0.00 N ATOM 0 H GLN A 28 -7.977 10.202 -4.748 1.00 0.00 H new ATOM 0 HA GLN A 28 -8.515 11.874 -2.420 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -10.123 9.908 -4.064 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.711 10.519 -2.530 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -11.473 12.349 -3.633 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -9.806 12.828 -3.880 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -12.707 11.852 -5.297 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -12.163 11.612 -6.960 1.00 0.00 H new ATOM 391 N THR A 29 -7.766 8.712 -2.278 1.00 0.00 N ATOM 392 CA THR A 29 -7.411 7.623 -1.383 1.00 0.00 C ATOM 393 C THR A 29 -5.907 7.352 -1.442 1.00 0.00 C ATOM 394 O THR A 29 -5.484 6.212 -1.627 1.00 0.00 O ATOM 395 CB THR A 29 -8.263 6.408 -1.756 1.00 0.00 C ATOM 396 OG1 THR A 29 -7.980 6.197 -3.137 1.00 0.00 O ATOM 397 CG2 THR A 29 -9.762 6.711 -1.724 1.00 0.00 C ATOM 0 H THR A 29 -7.576 8.533 -3.264 1.00 0.00 H new ATOM 0 HA THR A 29 -7.622 7.880 -0.345 1.00 0.00 H new ATOM 0 HB THR A 29 -8.045 5.588 -1.072 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.490 5.426 -3.461 1.00 0.00 H new ATOM 0 HG21 THR A 29 -10.320 5.815 -1.997 1.00 0.00 H new ATOM 0 HG22 THR A 29 -10.048 7.026 -0.720 1.00 0.00 H new ATOM 0 HG23 THR A 29 -9.987 7.508 -2.432 1.00 0.00 H new ATOM 405 N CYS A 30 -5.139 8.420 -1.283 1.00 0.00 N ATOM 406 CA CYS A 30 -3.690 8.312 -1.316 1.00 0.00 C ATOM 407 C CYS A 30 -3.240 7.516 -0.090 1.00 0.00 C ATOM 408 O CYS A 30 -2.524 6.524 -0.218 1.00 0.00 O ATOM 409 CB CYS A 30 -3.022 9.687 -1.381 1.00 0.00 C ATOM 410 SG CYS A 30 -1.244 9.697 -0.948 1.00 0.00 S ATOM 0 H CYS A 30 -5.493 9.364 -1.131 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.382 7.788 -2.221 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.138 10.085 -2.389 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.549 10.364 -0.709 1.00 0.00 H new ATOM 415 N TYR A 31 -3.678 7.980 1.071 1.00 0.00 N ATOM 416 CA TYR A 31 -3.328 7.324 2.320 1.00 0.00 C ATOM 417 C TYR A 31 -4.300 6.183 2.630 1.00 0.00 C ATOM 418 O TYR A 31 -3.960 5.255 3.363 1.00 0.00 O ATOM 419 CB TYR A 31 -3.452 8.393 3.407 1.00 0.00 C ATOM 420 CG TYR A 31 -3.329 7.848 4.832 1.00 0.00 C ATOM 421 CD1 TYR A 31 -4.432 7.306 5.461 1.00 0.00 C ATOM 422 CD2 TYR A 31 -2.116 7.899 5.488 1.00 0.00 C ATOM 423 CE1 TYR A 31 -4.316 6.793 6.802 1.00 0.00 C ATOM 424 CE2 TYR A 31 -2.001 7.387 6.829 1.00 0.00 C ATOM 425 CZ TYR A 31 -3.106 6.859 7.419 1.00 0.00 C ATOM 426 OH TYR A 31 -2.997 6.375 8.686 1.00 0.00 O ATOM 0 H TYR A 31 -4.272 8.803 1.173 1.00 0.00 H new ATOM 0 HA TYR A 31 -2.325 6.900 2.264 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.681 9.148 3.250 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.415 8.894 3.302 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.381 7.267 4.948 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.253 8.323 4.996 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.170 6.366 7.306 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.058 7.422 7.354 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.638 5.645 8.813 1.00 0.00 H new ATOM 436 N THR A 32 -5.489 6.289 2.056 1.00 0.00 N ATOM 437 CA THR A 32 -6.512 5.278 2.262 1.00 0.00 C ATOM 438 C THR A 32 -6.119 3.973 1.567 1.00 0.00 C ATOM 439 O THR A 32 -6.278 2.892 2.133 1.00 0.00 O ATOM 440 CB THR A 32 -7.846 5.848 1.775 1.00 0.00 C ATOM 441 OG1 THR A 32 -8.159 6.861 2.726 1.00 0.00 O ATOM 442 CG2 THR A 32 -8.994 4.846 1.906 1.00 0.00 C ATOM 0 H THR A 32 -5.767 7.060 1.448 1.00 0.00 H new ATOM 0 HA THR A 32 -6.615 5.029 3.318 1.00 0.00 H new ATOM 0 HB THR A 32 -7.750 6.155 0.734 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.009 7.284 2.485 1.00 0.00 H new ATOM 0 HG21 THR A 32 -9.917 5.301 1.547 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.772 3.959 1.313 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.112 4.563 2.952 1.00 0.00 H new ATOM 450 N CYS A 33 -5.614 4.116 0.351 1.00 0.00 N ATOM 451 CA CYS A 33 -5.197 2.962 -0.427 1.00 0.00 C ATOM 452 C CYS A 33 -4.018 2.300 0.289 1.00 0.00 C ATOM 453 O CYS A 33 -3.790 1.100 0.139 1.00 0.00 O ATOM 454 CB CYS A 33 -4.848 3.346 -1.866 1.00 0.00 C ATOM 455 SG CYS A 33 -3.744 2.168 -2.728 1.00 0.00 S ATOM 0 H CYS A 33 -5.484 5.014 -0.115 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.021 2.252 -0.500 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -5.772 3.440 -2.436 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.375 4.328 -1.861 1.00 0.00 H new ATOM 460 N CYS A 34 -3.300 3.111 1.052 1.00 0.00 N ATOM 461 CA CYS A 34 -2.150 2.619 1.792 1.00 0.00 C ATOM 462 C CYS A 34 -2.652 1.676 2.888 1.00 0.00 C ATOM 463 O CYS A 34 -1.857 1.013 3.553 1.00 0.00 O ATOM 464 CB CYS A 34 -1.313 3.765 2.364 1.00 0.00 C ATOM 465 SG CYS A 34 -0.155 4.536 1.176 1.00 0.00 S ATOM 0 H CYS A 34 -3.492 4.105 1.174 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.488 2.073 1.120 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.986 4.533 2.744 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.743 3.391 3.215 1.00 0.00 H new ATOM 470 N SER A 35 -3.967 1.647 3.042 1.00 0.00 N ATOM 471 CA SER A 35 -4.584 0.796 4.046 1.00 0.00 C ATOM 472 C SER A 35 -5.451 -0.268 3.370 1.00 0.00 C ATOM 473 O SER A 35 -6.086 -1.077 4.044 1.00 0.00 O ATOM 474 CB SER A 35 -5.422 1.620 5.026 1.00 0.00 C ATOM 475 OG SER A 35 -6.063 0.800 6.000 1.00 0.00 O ATOM 0 H SER A 35 -4.623 2.199 2.489 1.00 0.00 H new ATOM 0 HA SER A 35 -3.792 0.304 4.611 1.00 0.00 H new ATOM 0 HB2 SER A 35 -4.783 2.347 5.528 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.174 2.184 4.475 1.00 0.00 H new ATOM 0 HG SER A 35 -6.128 -0.118 5.663 1.00 0.00 H new ATOM 481 N SER A 36 -5.449 -0.232 2.045 1.00 0.00 N ATOM 482 CA SER A 36 -6.227 -1.184 1.270 1.00 0.00 C ATOM 483 C SER A 36 -5.302 -2.224 0.637 1.00 0.00 C ATOM 484 O SER A 36 -5.582 -3.421 0.686 1.00 0.00 O ATOM 485 CB SER A 36 -7.047 -0.474 0.190 1.00 0.00 C ATOM 486 OG SER A 36 -8.223 -1.203 -0.152 1.00 0.00 O ATOM 0 H SER A 36 -4.921 0.441 1.489 1.00 0.00 H new ATOM 0 HA SER A 36 -6.921 -1.688 1.943 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.325 0.520 0.541 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.433 -0.337 -0.700 1.00 0.00 H new ATOM 0 HG SER A 36 -8.720 -0.717 -0.843 1.00 0.00 H new ATOM 492 N CYS A 37 -4.218 -1.730 0.057 1.00 0.00 N ATOM 493 CA CYS A 37 -3.250 -2.603 -0.586 1.00 0.00 C ATOM 494 C CYS A 37 -2.150 -2.929 0.427 1.00 0.00 C ATOM 495 O CYS A 37 -0.999 -3.142 0.052 1.00 0.00 O ATOM 496 CB CYS A 37 -2.683 -1.976 -1.861 1.00 0.00 C ATOM 497 SG CYS A 37 -3.361 -2.658 -3.418 1.00 0.00 S ATOM 0 H CYS A 37 -3.989 -0.737 0.019 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.740 -3.525 -0.899 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.874 -0.903 -1.837 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.601 -2.108 -1.864 1.00 0.00 H new ATOM 502 N PHE A 38 -2.545 -2.957 1.692 1.00 0.00 N ATOM 503 CA PHE A 38 -1.607 -3.253 2.762 1.00 0.00 C ATOM 504 C PHE A 38 -2.339 -3.750 4.010 1.00 0.00 C ATOM 505 O PHE A 38 -3.568 -3.745 4.057 1.00 0.00 O ATOM 506 CB PHE A 38 -0.883 -1.947 3.096 1.00 0.00 C ATOM 507 CG PHE A 38 0.061 -1.460 1.995 1.00 0.00 C ATOM 508 CD1 PHE A 38 1.105 -2.236 1.601 1.00 0.00 C ATOM 509 CD2 PHE A 38 -0.146 -0.249 1.409 1.00 0.00 C ATOM 510 CE1 PHE A 38 1.981 -1.783 0.579 1.00 0.00 C ATOM 511 CE2 PHE A 38 0.730 0.203 0.387 1.00 0.00 C ATOM 512 CZ PHE A 38 1.775 -0.573 -0.006 1.00 0.00 C ATOM 0 H PHE A 38 -3.501 -2.780 2.000 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.914 -4.033 2.445 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.624 -1.173 3.294 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -0.313 -2.084 4.015 1.00 0.00 H new ATOM 0 HD1 PHE A 38 1.268 -3.197 2.065 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.976 0.368 1.721 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.811 -2.400 0.266 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.566 1.164 -0.078 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.441 -0.228 -0.783 1.00 0.00 H new ATOM 522 N ASP A 39 -1.552 -4.168 4.991 1.00 0.00 N ATOM 523 CA ASP A 39 -2.110 -4.668 6.236 1.00 0.00 C ATOM 524 C ASP A 39 -1.712 -3.733 7.380 1.00 0.00 C ATOM 525 O ASP A 39 -2.247 -2.632 7.502 1.00 0.00 O ATOM 526 CB ASP A 39 -1.575 -6.064 6.558 1.00 0.00 C ATOM 527 CG ASP A 39 -2.001 -6.623 7.918 1.00 0.00 C ATOM 528 OD1 ASP A 39 -2.658 -5.864 8.662 1.00 0.00 O ATOM 529 OD2 ASP A 39 -1.660 -7.796 8.181 1.00 0.00 O ATOM 0 H ASP A 39 -0.533 -4.171 4.949 1.00 0.00 H new ATOM 0 HA ASP A 39 -3.193 -4.714 6.125 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.906 -6.752 5.780 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.486 -6.037 6.518 1.00 0.00 H new ATOM 534 N VAL A 40 -0.775 -4.206 8.189 1.00 0.00 N ATOM 535 CA VAL A 40 -0.299 -3.426 9.319 1.00 0.00 C ATOM 536 C VAL A 40 0.991 -2.703 8.926 1.00 0.00 C ATOM 537 O VAL A 40 1.079 -1.481 9.034 1.00 0.00 O ATOM 538 CB VAL A 40 -0.130 -4.328 10.543 1.00 0.00 C ATOM 539 CG1 VAL A 40 1.009 -5.328 10.334 1.00 0.00 C ATOM 540 CG2 VAL A 40 0.094 -3.498 11.809 1.00 0.00 C ATOM 0 H VAL A 40 -0.333 -5.119 8.084 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.029 -2.664 9.592 1.00 0.00 H new ATOM 0 HB VAL A 40 -1.053 -4.894 10.672 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.108 -5.957 11.219 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.791 -5.952 9.468 1.00 0.00 H new ATOM 0 HG13 VAL A 40 1.941 -4.788 10.167 1.00 0.00 H new ATOM 0 HG21 VAL A 40 0.211 -4.163 12.664 1.00 0.00 H new ATOM 0 HG22 VAL A 40 0.994 -2.894 11.693 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -0.763 -2.845 11.972 1.00 0.00 H new ATOM 550 N VAL A 41 1.960 -3.489 8.479 1.00 0.00 N ATOM 551 CA VAL A 41 3.241 -2.939 8.070 1.00 0.00 C ATOM 552 C VAL A 41 3.070 -2.189 6.747 1.00 0.00 C ATOM 553 O VAL A 41 3.562 -1.072 6.595 1.00 0.00 O ATOM 554 CB VAL A 41 4.288 -4.052 7.995 1.00 0.00 C ATOM 555 CG1 VAL A 41 5.680 -3.477 7.723 1.00 0.00 C ATOM 556 CG2 VAL A 41 4.283 -4.897 9.270 1.00 0.00 C ATOM 0 H VAL A 41 1.883 -4.502 8.391 1.00 0.00 H new ATOM 0 HA VAL A 41 3.601 -2.221 8.807 1.00 0.00 H new ATOM 0 HB VAL A 41 4.026 -4.703 7.161 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.406 -4.289 7.674 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.673 -2.939 6.775 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.954 -2.793 8.526 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.036 -5.681 9.190 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.508 -4.263 10.128 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.301 -5.350 9.402 1.00 0.00 H new ATOM 566 N GLY A 42 2.370 -2.833 5.825 1.00 0.00 N ATOM 567 CA GLY A 42 2.128 -2.240 4.520 1.00 0.00 C ATOM 568 C GLY A 42 1.518 -0.844 4.657 1.00 0.00 C ATOM 569 O GLY A 42 1.768 0.031 3.829 1.00 0.00 O ATOM 0 H GLY A 42 1.963 -3.759 5.955 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.064 -2.179 3.965 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.458 -2.879 3.945 1.00 0.00 H new ATOM 573 N GLU A 43 0.729 -0.678 5.708 1.00 0.00 N ATOM 574 CA GLU A 43 0.081 0.597 5.964 1.00 0.00 C ATOM 575 C GLU A 43 1.036 1.540 6.700 1.00 0.00 C ATOM 576 O GLU A 43 1.219 2.685 6.291 1.00 0.00 O ATOM 577 CB GLU A 43 -1.216 0.404 6.753 1.00 0.00 C ATOM 578 CG GLU A 43 -2.212 1.526 6.454 1.00 0.00 C ATOM 579 CD GLU A 43 -2.212 2.572 7.571 1.00 0.00 C ATOM 580 OE1 GLU A 43 -2.087 2.152 8.741 1.00 0.00 O ATOM 581 OE2 GLU A 43 -2.337 3.768 7.229 1.00 0.00 O ATOM 0 H GLU A 43 0.524 -1.406 6.393 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.179 1.049 5.007 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -1.660 -0.559 6.499 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.997 0.383 7.820 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.957 2.001 5.507 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.213 1.108 6.342 1.00 0.00 H new ATOM 588 N GLN A 44 1.618 1.022 7.771 1.00 0.00 N ATOM 589 CA GLN A 44 2.550 1.803 8.567 1.00 0.00 C ATOM 590 C GLN A 44 3.790 2.152 7.742 1.00 0.00 C ATOM 591 O GLN A 44 4.475 3.133 8.028 1.00 0.00 O ATOM 592 CB GLN A 44 2.934 1.060 9.848 1.00 0.00 C ATOM 593 CG GLN A 44 4.090 0.090 9.593 1.00 0.00 C ATOM 594 CD GLN A 44 5.433 0.732 9.948 1.00 0.00 C ATOM 595 OE1 GLN A 44 5.565 1.460 10.919 1.00 0.00 O ATOM 596 NE2 GLN A 44 6.418 0.424 9.110 1.00 0.00 N ATOM 0 H GLN A 44 1.463 0.071 8.106 1.00 0.00 H new ATOM 0 HA GLN A 44 2.059 2.731 8.859 1.00 0.00 H new ATOM 0 HB2 GLN A 44 3.219 1.778 10.617 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.072 0.512 10.227 1.00 0.00 H new ATOM 0 HG2 GLN A 44 3.948 -0.814 10.184 1.00 0.00 H new ATOM 0 HG3 GLN A 44 4.092 -0.211 8.545 1.00 0.00 H new ATOM 0 HE21 GLN A 44 6.239 -0.192 8.317 1.00 0.00 H new ATOM 0 HE22 GLN A 44 7.353 0.803 9.260 1.00 0.00 H new ATOM 605 N ALA A 45 4.042 1.329 6.735 1.00 0.00 N ATOM 606 CA ALA A 45 5.189 1.539 5.867 1.00 0.00 C ATOM 607 C ALA A 45 4.804 2.508 4.746 1.00 0.00 C ATOM 608 O ALA A 45 5.602 3.360 4.357 1.00 0.00 O ATOM 609 CB ALA A 45 5.676 0.191 5.330 1.00 0.00 C ATOM 0 H ALA A 45 3.472 0.516 6.501 1.00 0.00 H new ATOM 0 HA ALA A 45 6.014 1.987 6.422 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.536 0.348 4.679 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.964 -0.450 6.163 1.00 0.00 H new ATOM 0 HB3 ALA A 45 4.875 -0.286 4.765 1.00 0.00 H new ATOM 615 N CYS A 46 3.583 2.344 4.260 1.00 0.00 N ATOM 616 CA CYS A 46 3.083 3.194 3.192 1.00 0.00 C ATOM 617 C CYS A 46 2.706 4.549 3.793 1.00 0.00 C ATOM 618 O CYS A 46 2.733 5.568 3.104 1.00 0.00 O ATOM 619 CB CYS A 46 1.907 2.547 2.458 1.00 0.00 C ATOM 620 SG CYS A 46 1.411 3.390 0.911 1.00 0.00 S ATOM 0 H CYS A 46 2.925 1.636 4.585 1.00 0.00 H new ATOM 0 HA CYS A 46 3.861 3.335 2.441 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.166 1.514 2.225 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.049 2.517 3.130 1.00 0.00 H new ATOM 625 N GLN A 47 2.362 4.518 5.073 1.00 0.00 N ATOM 626 CA GLN A 47 1.979 5.731 5.775 1.00 0.00 C ATOM 627 C GLN A 47 3.075 6.789 5.643 1.00 0.00 C ATOM 628 O GLN A 47 2.836 7.875 5.116 1.00 0.00 O ATOM 629 CB GLN A 47 1.672 5.440 7.245 1.00 0.00 C ATOM 630 CG GLN A 47 0.176 5.193 7.454 1.00 0.00 C ATOM 631 CD GLN A 47 -0.277 5.701 8.825 1.00 0.00 C ATOM 632 OE1 GLN A 47 -0.033 6.834 9.206 1.00 0.00 O ATOM 633 NE2 GLN A 47 -0.948 4.803 9.540 1.00 0.00 N ATOM 0 H GLN A 47 2.341 3.672 5.642 1.00 0.00 H new ATOM 0 HA GLN A 47 1.069 6.120 5.318 1.00 0.00 H new ATOM 0 HB2 GLN A 47 2.238 4.568 7.573 1.00 0.00 H new ATOM 0 HB3 GLN A 47 1.995 6.279 7.861 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -0.392 5.694 6.670 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -0.036 4.127 7.369 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -1.117 3.872 9.160 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -1.294 5.045 10.469 1.00 0.00 H new ATOM 642 N MET A 48 4.256 6.436 6.130 1.00 0.00 N ATOM 643 CA MET A 48 5.390 7.342 6.073 1.00 0.00 C ATOM 644 C MET A 48 5.802 7.616 4.625 1.00 0.00 C ATOM 645 O MET A 48 6.629 8.488 4.365 1.00 0.00 O ATOM 646 CB MET A 48 6.570 6.732 6.832 1.00 0.00 C ATOM 647 CG MET A 48 6.320 6.752 8.342 1.00 0.00 C ATOM 648 SD MET A 48 7.874 6.798 9.218 1.00 0.00 S ATOM 649 CE MET A 48 8.391 5.101 9.022 1.00 0.00 C ATOM 0 H MET A 48 4.452 5.535 6.566 1.00 0.00 H new ATOM 0 HA MET A 48 5.099 8.286 6.533 1.00 0.00 H new ATOM 0 HB2 MET A 48 6.730 5.706 6.500 1.00 0.00 H new ATOM 0 HB3 MET A 48 7.480 7.286 6.603 1.00 0.00 H new ATOM 0 HG2 MET A 48 5.718 7.621 8.608 1.00 0.00 H new ATOM 0 HG3 MET A 48 5.753 5.869 8.637 1.00 0.00 H new ATOM 0 HE1 MET A 48 9.352 4.954 9.514 1.00 0.00 H new ATOM 0 HE2 MET A 48 7.649 4.440 9.471 1.00 0.00 H new ATOM 0 HE3 MET A 48 8.488 4.870 7.961 1.00 0.00 H new ATOM 659 N SER A 49 5.205 6.853 3.720 1.00 0.00 N ATOM 660 CA SER A 49 5.499 7.002 2.305 1.00 0.00 C ATOM 661 C SER A 49 4.429 7.869 1.637 1.00 0.00 C ATOM 662 O SER A 49 4.712 8.576 0.671 1.00 0.00 O ATOM 663 CB SER A 49 5.587 5.640 1.614 1.00 0.00 C ATOM 664 OG SER A 49 4.304 5.150 1.234 1.00 0.00 O ATOM 0 H SER A 49 4.520 6.130 3.940 1.00 0.00 H new ATOM 0 HA SER A 49 6.468 7.492 2.206 1.00 0.00 H new ATOM 0 HB2 SER A 49 6.220 5.722 0.730 1.00 0.00 H new ATOM 0 HB3 SER A 49 6.065 4.924 2.283 1.00 0.00 H new ATOM 0 HG SER A 49 3.624 5.510 1.841 1.00 0.00 H new ATOM 670 N ALA A 50 3.223 7.784 2.177 1.00 0.00 N ATOM 671 CA ALA A 50 2.109 8.552 1.645 1.00 0.00 C ATOM 672 C ALA A 50 2.537 10.010 1.472 1.00 0.00 C ATOM 673 O ALA A 50 2.663 10.744 2.451 1.00 0.00 O ATOM 674 CB ALA A 50 0.900 8.405 2.571 1.00 0.00 C ATOM 0 H ALA A 50 2.992 7.195 2.977 1.00 0.00 H new ATOM 0 HA ALA A 50 1.817 8.176 0.665 1.00 0.00 H new ATOM 0 HB1 ALA A 50 0.064 8.981 2.173 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.618 7.354 2.637 1.00 0.00 H new ATOM 0 HB3 ALA A 50 1.155 8.775 3.564 1.00 0.00 H new ATOM 680 N GLN A 51 2.749 10.387 0.220 1.00 0.00 N ATOM 681 CA GLN A 51 3.160 11.745 -0.094 1.00 0.00 C ATOM 682 C GLN A 51 1.964 12.561 -0.588 1.00 0.00 C ATOM 683 O GLN A 51 2.015 13.155 -1.664 1.00 0.00 O ATOM 684 CB GLN A 51 4.291 11.751 -1.125 1.00 0.00 C ATOM 685 CG GLN A 51 5.381 12.752 -0.737 1.00 0.00 C ATOM 686 CD GLN A 51 5.107 14.126 -1.350 1.00 0.00 C ATOM 687 OE1 GLN A 51 4.168 14.818 -0.993 1.00 0.00 O ATOM 688 NE2 GLN A 51 5.977 14.482 -2.291 1.00 0.00 N ATOM 0 H GLN A 51 2.644 9.775 -0.590 1.00 0.00 H new ATOM 0 HA GLN A 51 3.540 12.208 0.817 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.721 10.752 -1.204 1.00 0.00 H new ATOM 0 HB3 GLN A 51 3.892 12.005 -2.107 1.00 0.00 H new ATOM 0 HG2 GLN A 51 5.431 12.838 0.348 1.00 0.00 H new ATOM 0 HG3 GLN A 51 6.351 12.387 -1.073 1.00 0.00 H new ATOM 0 HE21 GLN A 51 6.741 13.855 -2.542 1.00 0.00 H new ATOM 0 HE22 GLN A 51 5.880 15.382 -2.761 1.00 0.00 H new ATOM 697 N CYS A 52 0.915 12.563 0.222 1.00 0.00 N ATOM 698 CA CYS A 52 -0.292 13.296 -0.120 1.00 0.00 C ATOM 699 C CYS A 52 -0.215 14.678 0.533 1.00 0.00 C ATOM 700 O CYS A 52 -0.432 14.814 1.736 1.00 0.00 O ATOM 701 CB CYS A 52 -1.553 12.537 0.299 1.00 0.00 C ATOM 702 SG CYS A 52 -1.276 10.790 0.770 1.00 0.00 S ATOM 0 H CYS A 52 0.876 12.069 1.114 1.00 0.00 H new ATOM 0 HA CYS A 52 -0.358 13.409 -1.202 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -2.011 13.057 1.140 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -2.269 12.568 -0.523 1.00 0.00 H new TER 707 CYS A 52