USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 314 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 99:sc= -0.665! USER MOD Set 1.2: A 47 GLN :FLIP amide:sc= -3.32! F(o=-6,f=-4!) USER MOD Single : A 7 THR OG1 : rot 44:sc= 0.137 USER MOD Single : A 10 THR OG1 : rot -73:sc= 1.09 USER MOD Single : A 13 TYR OH : rot 165:sc= -0.297 USER MOD Single : A 16 SER OG : rot 180:sc= 0.00103 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) 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 99:sc= 1.25 USER MOD Single : A 24 THR OG1 : rot -89:sc= 0.903 USER MOD Single : A 25 THR OG1 : rot -139:sc= 0.159 USER MOD Single : A 28 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 29 THR OG1 : rot 61:sc= 0.29 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 70:sc= 0.227 USER MOD Single : A 36 SER OG : rot -38:sc= 0.308 USER MOD Single : A 44 GLN : amide:sc= -0.702 K(o=-0.7,f=-2.9!) USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot -120:sc= -0.206 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 7.700 -4.699 -0.113 1.00 0.00 N ATOM 16 CA PRO A 2 6.313 -4.894 0.275 1.00 0.00 C ATOM 17 C PRO A 2 5.888 -6.350 0.077 1.00 0.00 C ATOM 18 O PRO A 2 4.740 -6.706 0.340 1.00 0.00 O ATOM 19 CB PRO A 2 5.524 -3.921 -0.586 1.00 0.00 C ATOM 20 CG PRO A 2 6.437 -3.554 -1.745 1.00 0.00 C ATOM 21 CD PRO A 2 7.843 -4.011 -1.392 1.00 0.00 C ATOM 0 HA PRO A 2 6.140 -4.699 1.333 1.00 0.00 H new ATOM 0 HB2 PRO A 2 4.601 -4.377 -0.945 1.00 0.00 H new ATOM 0 HB3 PRO A 2 5.241 -3.036 -0.016 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.099 -4.033 -2.664 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.418 -2.478 -1.921 1.00 0.00 H new ATOM 0 HD2 PRO A 2 8.247 -4.676 -2.156 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.526 -3.165 -1.312 1.00 0.00 H new ATOM 29 N GLU A 3 6.835 -7.152 -0.386 1.00 0.00 N ATOM 30 CA GLU A 3 6.573 -8.561 -0.623 1.00 0.00 C ATOM 31 C GLU A 3 6.107 -9.239 0.668 1.00 0.00 C ATOM 32 O GLU A 3 5.344 -10.202 0.627 1.00 0.00 O ATOM 33 CB GLU A 3 7.808 -9.261 -1.194 1.00 0.00 C ATOM 34 CG GLU A 3 8.868 -9.472 -0.112 1.00 0.00 C ATOM 35 CD GLU A 3 10.096 -10.187 -0.680 1.00 0.00 C ATOM 36 OE1 GLU A 3 10.854 -9.517 -1.413 1.00 0.00 O ATOM 37 OE2 GLU A 3 10.248 -11.388 -0.367 1.00 0.00 O ATOM 0 H GLU A 3 7.786 -6.853 -0.603 1.00 0.00 H new ATOM 0 HA GLU A 3 5.776 -8.642 -1.362 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.521 -10.223 -1.619 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.225 -8.665 -2.006 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.164 -8.509 0.305 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.447 -10.058 0.705 1.00 0.00 H new ATOM 44 N ASP A 4 6.586 -8.708 1.783 1.00 0.00 N ATOM 45 CA ASP A 4 6.229 -9.249 3.083 1.00 0.00 C ATOM 46 C ASP A 4 4.860 -8.707 3.498 1.00 0.00 C ATOM 47 O ASP A 4 4.103 -9.385 4.191 1.00 0.00 O ATOM 48 CB ASP A 4 7.244 -8.835 4.150 1.00 0.00 C ATOM 49 CG ASP A 4 8.694 -8.760 3.669 1.00 0.00 C ATOM 50 OD1 ASP A 4 9.194 -9.808 3.207 1.00 0.00 O ATOM 51 OD2 ASP A 4 9.270 -7.655 3.773 1.00 0.00 O ATOM 0 H ASP A 4 7.219 -7.908 1.813 1.00 0.00 H new ATOM 0 HA ASP A 4 6.213 -10.336 3.003 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.957 -7.860 4.544 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.188 -9.542 4.977 1.00 0.00 H new ATOM 56 N TRP A 5 4.582 -7.489 3.056 1.00 0.00 N ATOM 57 CA TRP A 5 3.317 -6.848 3.372 1.00 0.00 C ATOM 58 C TRP A 5 2.451 -6.863 2.111 1.00 0.00 C ATOM 59 O TRP A 5 2.599 -7.742 1.263 1.00 0.00 O ATOM 60 CB TRP A 5 3.540 -5.440 3.927 1.00 0.00 C ATOM 61 CG TRP A 5 4.976 -5.169 4.379 1.00 0.00 C ATOM 62 CD1 TRP A 5 5.689 -5.828 5.303 1.00 0.00 C ATOM 63 CD2 TRP A 5 5.852 -4.133 3.885 1.00 0.00 C ATOM 64 NE1 TRP A 5 6.954 -5.294 5.441 1.00 0.00 N ATOM 65 CE2 TRP A 5 7.056 -4.231 4.551 1.00 0.00 C ATOM 66 CE3 TRP A 5 5.633 -3.145 2.909 1.00 0.00 C ATOM 67 CZ2 TRP A 5 8.136 -3.372 4.313 1.00 0.00 C ATOM 68 CZ3 TRP A 5 6.722 -2.295 2.683 1.00 0.00 C ATOM 69 CH2 TRP A 5 7.941 -2.381 3.344 1.00 0.00 C ATOM 0 H TRP A 5 5.212 -6.929 2.481 1.00 0.00 H new ATOM 0 HA TRP A 5 2.795 -7.392 4.159 1.00 0.00 H new ATOM 0 HB2 TRP A 5 3.267 -4.712 3.163 1.00 0.00 H new ATOM 0 HB3 TRP A 5 2.869 -5.283 4.771 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.320 -6.671 5.868 1.00 0.00 H new ATOM 0 HE1 TRP A 5 7.681 -5.619 6.079 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.699 -3.049 2.376 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.069 -3.469 4.848 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 6.606 -1.517 1.942 1.00 0.00 H new ATOM 0 HH2 TRP A 5 8.735 -1.686 3.111 1.00 0.00 H new ATOM 80 N PHE A 6 1.567 -5.880 2.027 1.00 0.00 N ATOM 81 CA PHE A 6 0.677 -5.770 0.883 1.00 0.00 C ATOM 82 C PHE A 6 -0.174 -7.032 0.727 1.00 0.00 C ATOM 83 O PHE A 6 0.358 -8.137 0.639 1.00 0.00 O ATOM 84 CB PHE A 6 1.559 -5.608 -0.356 1.00 0.00 C ATOM 85 CG PHE A 6 0.841 -5.903 -1.674 1.00 0.00 C ATOM 86 CD1 PHE A 6 -0.168 -5.095 -2.095 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.212 -6.975 -2.425 1.00 0.00 C ATOM 88 CE1 PHE A 6 -0.835 -5.370 -3.319 1.00 0.00 C ATOM 89 CE2 PHE A 6 0.546 -7.250 -3.648 1.00 0.00 C ATOM 90 CZ PHE A 6 -0.463 -6.441 -4.069 1.00 0.00 C ATOM 0 H PHE A 6 1.448 -5.153 2.732 1.00 0.00 H new ATOM 0 HA PHE A 6 0.003 -4.924 1.016 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.944 -4.589 -0.384 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.419 -6.272 -0.266 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.463 -4.244 -1.499 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.014 -7.617 -2.091 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.637 -4.729 -3.653 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.840 -8.101 -4.244 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.969 -6.650 -5.000 1.00 0.00 H new ATOM 100 N THR A 7 -1.482 -6.824 0.698 1.00 0.00 N ATOM 101 CA THR A 7 -2.412 -7.931 0.554 1.00 0.00 C ATOM 102 C THR A 7 -3.147 -7.840 -0.785 1.00 0.00 C ATOM 103 O THR A 7 -4.115 -7.092 -0.916 1.00 0.00 O ATOM 104 CB THR A 7 -3.350 -7.922 1.763 1.00 0.00 C ATOM 105 OG1 THR A 7 -3.825 -6.580 1.824 1.00 0.00 O ATOM 106 CG2 THR A 7 -2.602 -8.113 3.085 1.00 0.00 C ATOM 0 H THR A 7 -1.920 -5.906 0.772 1.00 0.00 H new ATOM 0 HA THR A 7 -1.888 -8.887 0.538 1.00 0.00 H new ATOM 0 HB THR A 7 -4.095 -8.709 1.650 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.056 -6.273 0.922 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.313 -8.099 3.911 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.079 -9.070 3.072 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.880 -7.307 3.214 1.00 0.00 H new ATOM 114 N PRO A 8 -2.646 -8.631 -1.771 1.00 0.00 N ATOM 115 CA PRO A 8 -3.244 -8.646 -3.095 1.00 0.00 C ATOM 116 C PRO A 8 -4.561 -9.425 -3.093 1.00 0.00 C ATOM 117 O PRO A 8 -5.209 -9.559 -4.130 1.00 0.00 O ATOM 118 CB PRO A 8 -2.189 -9.267 -3.996 1.00 0.00 C ATOM 119 CG PRO A 8 -1.229 -9.998 -3.072 1.00 0.00 C ATOM 120 CD PRO A 8 -1.501 -9.529 -1.652 1.00 0.00 C ATOM 0 HA PRO A 8 -3.513 -7.650 -3.446 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.642 -9.954 -4.711 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.669 -8.502 -4.573 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.369 -11.076 -3.151 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.196 -9.789 -3.352 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.723 -10.369 -0.993 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.636 -9.015 -1.232 1.00 0.00 H new ATOM 128 N ASP A 9 -4.919 -9.917 -1.916 1.00 0.00 N ATOM 129 CA ASP A 9 -6.147 -10.678 -1.765 1.00 0.00 C ATOM 130 C ASP A 9 -7.295 -9.725 -1.428 1.00 0.00 C ATOM 131 O ASP A 9 -8.462 -10.112 -1.471 1.00 0.00 O ATOM 132 CB ASP A 9 -6.028 -11.695 -0.628 1.00 0.00 C ATOM 133 CG ASP A 9 -5.006 -12.809 -0.861 1.00 0.00 C ATOM 134 OD1 ASP A 9 -5.038 -13.387 -1.969 1.00 0.00 O ATOM 135 OD2 ASP A 9 -4.215 -13.059 0.074 1.00 0.00 O ATOM 0 H ASP A 9 -4.380 -9.803 -1.058 1.00 0.00 H new ATOM 0 HA ASP A 9 -6.335 -11.203 -2.701 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -5.763 -11.165 0.287 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -7.005 -12.148 -0.462 1.00 0.00 H new ATOM 140 N THR A 10 -6.924 -8.496 -1.100 1.00 0.00 N ATOM 141 CA THR A 10 -7.908 -7.484 -0.756 1.00 0.00 C ATOM 142 C THR A 10 -7.537 -6.142 -1.389 1.00 0.00 C ATOM 143 O THR A 10 -7.547 -5.110 -0.719 1.00 0.00 O ATOM 144 CB THR A 10 -8.015 -7.427 0.770 1.00 0.00 C ATOM 145 OG1 THR A 10 -8.860 -6.307 1.017 1.00 0.00 O ATOM 146 CG2 THR A 10 -6.690 -7.048 1.435 1.00 0.00 C ATOM 0 H THR A 10 -5.955 -8.178 -1.065 1.00 0.00 H new ATOM 0 HA THR A 10 -8.890 -7.736 -1.156 1.00 0.00 H new ATOM 0 HB THR A 10 -8.347 -8.394 1.147 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.369 -5.479 0.831 1.00 0.00 H new ATOM 0 HG21 THR A 10 -6.820 -7.022 2.517 1.00 0.00 H new ATOM 0 HG22 THR A 10 -5.930 -7.786 1.179 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.374 -6.066 1.084 1.00 0.00 H new ATOM 154 N CYS A 11 -7.216 -6.198 -2.674 1.00 0.00 N ATOM 155 CA CYS A 11 -6.842 -5.000 -3.405 1.00 0.00 C ATOM 156 C CYS A 11 -7.031 -5.270 -4.899 1.00 0.00 C ATOM 157 O CYS A 11 -6.963 -6.417 -5.339 1.00 0.00 O ATOM 158 CB CYS A 11 -5.412 -4.562 -3.081 1.00 0.00 C ATOM 159 SG CYS A 11 -5.153 -2.751 -3.046 1.00 0.00 S ATOM 0 H CYS A 11 -7.207 -7.055 -3.227 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.483 -4.172 -3.102 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.132 -4.974 -2.111 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.738 -4.997 -3.819 1.00 0.00 H new ATOM 164 N ALA A 12 -7.265 -4.196 -5.638 1.00 0.00 N ATOM 165 CA ALA A 12 -7.464 -4.303 -7.073 1.00 0.00 C ATOM 166 C ALA A 12 -6.155 -4.737 -7.734 1.00 0.00 C ATOM 167 O ALA A 12 -6.168 -5.427 -8.752 1.00 0.00 O ATOM 168 CB ALA A 12 -7.978 -2.968 -7.618 1.00 0.00 C ATOM 0 H ALA A 12 -7.321 -3.247 -5.270 1.00 0.00 H new ATOM 0 HA ALA A 12 -8.215 -5.059 -7.301 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.127 -3.048 -8.695 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -8.924 -2.719 -7.138 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.249 -2.185 -7.410 1.00 0.00 H new ATOM 174 N TYR A 13 -5.054 -4.315 -7.128 1.00 0.00 N ATOM 175 CA TYR A 13 -3.739 -4.652 -7.646 1.00 0.00 C ATOM 176 C TYR A 13 -3.286 -6.024 -7.140 1.00 0.00 C ATOM 177 O TYR A 13 -3.666 -6.443 -6.048 1.00 0.00 O ATOM 178 CB TYR A 13 -2.787 -3.583 -7.106 1.00 0.00 C ATOM 179 CG TYR A 13 -3.351 -2.162 -7.163 1.00 0.00 C ATOM 180 CD1 TYR A 13 -4.175 -1.788 -8.205 1.00 0.00 C ATOM 181 CD2 TYR A 13 -3.035 -1.254 -6.173 1.00 0.00 C ATOM 182 CE1 TYR A 13 -4.705 -0.450 -8.258 1.00 0.00 C ATOM 183 CE2 TYR A 13 -3.566 0.084 -6.226 1.00 0.00 C ATOM 184 CZ TYR A 13 -4.375 0.419 -7.267 1.00 0.00 C ATOM 185 OH TYR A 13 -4.876 1.683 -7.317 1.00 0.00 O ATOM 0 H TYR A 13 -5.046 -3.743 -6.284 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.753 -4.688 -8.735 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.537 -3.822 -6.072 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.858 -3.617 -7.675 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.422 -2.498 -8.980 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.389 -1.547 -5.358 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.351 -0.144 -9.068 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.327 0.804 -5.457 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.763 2.115 -6.445 1.00 0.00 H new ATOM 195 N GLY A 14 -2.480 -6.684 -7.959 1.00 0.00 N ATOM 196 CA GLY A 14 -1.972 -7.999 -7.609 1.00 0.00 C ATOM 197 C GLY A 14 -0.481 -7.938 -7.271 1.00 0.00 C ATOM 198 O GLY A 14 0.041 -8.817 -6.586 1.00 0.00 O ATOM 0 H GLY A 14 -2.166 -6.332 -8.864 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.526 -8.392 -6.757 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.133 -8.688 -8.438 1.00 0.00 H new ATOM 202 N ASP A 15 0.163 -6.891 -7.766 1.00 0.00 N ATOM 203 CA ASP A 15 1.584 -6.704 -7.524 1.00 0.00 C ATOM 204 C ASP A 15 1.775 -5.850 -6.269 1.00 0.00 C ATOM 205 O ASP A 15 0.852 -5.163 -5.834 1.00 0.00 O ATOM 206 CB ASP A 15 2.250 -5.979 -8.695 1.00 0.00 C ATOM 207 CG ASP A 15 1.847 -6.483 -10.082 1.00 0.00 C ATOM 208 OD1 ASP A 15 1.017 -7.416 -10.127 1.00 0.00 O ATOM 209 OD2 ASP A 15 2.379 -5.925 -11.066 1.00 0.00 O ATOM 0 H ASP A 15 -0.273 -6.164 -8.333 1.00 0.00 H new ATOM 0 HA ASP A 15 2.038 -7.687 -7.402 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.012 -4.917 -8.628 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.331 -6.071 -8.592 1.00 0.00 H new ATOM 214 N SER A 16 2.980 -5.922 -5.722 1.00 0.00 N ATOM 215 CA SER A 16 3.305 -5.164 -4.525 1.00 0.00 C ATOM 216 C SER A 16 4.043 -3.879 -4.904 1.00 0.00 C ATOM 217 O SER A 16 3.795 -2.823 -4.324 1.00 0.00 O ATOM 218 CB SER A 16 4.149 -5.997 -3.558 1.00 0.00 C ATOM 219 OG SER A 16 5.196 -6.694 -4.228 1.00 0.00 O ATOM 0 H SER A 16 3.743 -6.493 -6.085 1.00 0.00 H new ATOM 0 HA SER A 16 2.374 -4.905 -4.021 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.577 -5.345 -2.796 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.509 -6.713 -3.042 1.00 0.00 H new ATOM 0 HG SER A 16 5.713 -7.213 -3.577 1.00 0.00 H new ATOM 225 N ASN A 17 4.936 -4.011 -5.873 1.00 0.00 N ATOM 226 CA ASN A 17 5.713 -2.874 -6.336 1.00 0.00 C ATOM 227 C ASN A 17 4.776 -1.849 -6.978 1.00 0.00 C ATOM 228 O ASN A 17 4.839 -0.662 -6.663 1.00 0.00 O ATOM 229 CB ASN A 17 6.740 -3.299 -7.387 1.00 0.00 C ATOM 230 CG ASN A 17 8.001 -3.859 -6.726 1.00 0.00 C ATOM 231 OD1 ASN A 17 8.212 -5.058 -6.647 1.00 0.00 O ATOM 232 ND2 ASN A 17 8.826 -2.926 -6.258 1.00 0.00 N ATOM 0 H ASN A 17 5.139 -4.889 -6.351 1.00 0.00 H new ATOM 0 HA ASN A 17 6.232 -2.448 -5.477 1.00 0.00 H new ATOM 0 HB2 ASN A 17 6.304 -4.052 -8.043 1.00 0.00 H new ATOM 0 HB3 ASN A 17 7.001 -2.445 -8.012 1.00 0.00 H new ATOM 0 HD21 ASN A 17 9.696 -3.198 -5.800 1.00 0.00 H new ATOM 0 HD22 ASN A 17 8.589 -1.939 -6.357 1.00 0.00 H new ATOM 239 N THR A 18 3.927 -2.346 -7.867 1.00 0.00 N ATOM 240 CA THR A 18 2.978 -1.488 -8.556 1.00 0.00 C ATOM 241 C THR A 18 1.897 -1.004 -7.588 1.00 0.00 C ATOM 242 O THR A 18 1.445 0.137 -7.677 1.00 0.00 O ATOM 243 CB THR A 18 2.421 -2.264 -9.751 1.00 0.00 C ATOM 244 OG1 THR A 18 2.238 -1.270 -10.755 1.00 0.00 O ATOM 245 CG2 THR A 18 1.011 -2.800 -9.495 1.00 0.00 C ATOM 0 H THR A 18 3.877 -3.331 -8.125 1.00 0.00 H new ATOM 0 HA THR A 18 3.460 -0.586 -8.932 1.00 0.00 H new ATOM 0 HB THR A 18 3.087 -3.094 -9.988 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.881 -1.687 -11.567 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.663 -3.342 -10.374 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.027 -3.472 -8.637 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.337 -1.968 -9.292 1.00 0.00 H new ATOM 253 N ALA A 19 1.513 -1.895 -6.686 1.00 0.00 N ATOM 254 CA ALA A 19 0.493 -1.573 -5.703 1.00 0.00 C ATOM 255 C ALA A 19 0.965 -0.392 -4.852 1.00 0.00 C ATOM 256 O ALA A 19 0.286 0.630 -4.771 1.00 0.00 O ATOM 257 CB ALA A 19 0.186 -2.812 -4.860 1.00 0.00 C ATOM 0 H ALA A 19 1.890 -2.840 -6.615 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.433 -1.276 -6.195 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.579 -2.570 -4.123 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.174 -3.612 -5.507 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.092 -3.138 -4.349 1.00 0.00 H new ATOM 263 N TRP A 20 2.126 -0.572 -4.240 1.00 0.00 N ATOM 264 CA TRP A 20 2.698 0.466 -3.399 1.00 0.00 C ATOM 265 C TRP A 20 2.826 1.738 -4.239 1.00 0.00 C ATOM 266 O TRP A 20 2.402 2.812 -3.814 1.00 0.00 O ATOM 267 CB TRP A 20 4.028 0.011 -2.795 1.00 0.00 C ATOM 268 CG TRP A 20 4.754 1.099 -2.000 1.00 0.00 C ATOM 269 CD1 TRP A 20 5.232 2.268 -2.447 1.00 0.00 C ATOM 270 CD2 TRP A 20 5.068 1.069 -0.592 1.00 0.00 C ATOM 271 NE1 TRP A 20 5.828 2.992 -1.435 1.00 0.00 N ATOM 272 CE2 TRP A 20 5.725 2.239 -0.270 1.00 0.00 C ATOM 273 CE3 TRP A 20 4.805 0.086 0.379 1.00 0.00 C ATOM 274 CZ2 TRP A 20 6.174 2.536 1.022 1.00 0.00 C ATOM 275 CZ3 TRP A 20 5.260 0.398 1.665 1.00 0.00 C ATOM 276 CH2 TRP A 20 5.923 1.572 2.005 1.00 0.00 C ATOM 0 H TRP A 20 2.686 -1.421 -4.310 1.00 0.00 H new ATOM 0 HA TRP A 20 2.049 0.675 -2.549 1.00 0.00 H new ATOM 0 HB2 TRP A 20 3.846 -0.842 -2.141 1.00 0.00 H new ATOM 0 HB3 TRP A 20 4.680 -0.335 -3.597 1.00 0.00 H new ATOM 0 HD1 TRP A 20 5.160 2.602 -3.472 1.00 0.00 H new ATOM 0 HE1 TRP A 20 6.264 3.910 -1.525 1.00 0.00 H new ATOM 0 HE3 TRP A 20 4.292 -0.837 0.150 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.687 3.459 1.248 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 5.084 -0.324 2.449 1.00 0.00 H new ATOM 0 HH2 TRP A 20 6.243 1.739 3.023 1.00 0.00 H new ATOM 287 N THR A 21 3.412 1.575 -5.416 1.00 0.00 N ATOM 288 CA THR A 21 3.601 2.698 -6.319 1.00 0.00 C ATOM 289 C THR A 21 2.265 3.390 -6.596 1.00 0.00 C ATOM 290 O THR A 21 2.164 4.613 -6.503 1.00 0.00 O ATOM 291 CB THR A 21 4.288 2.177 -7.583 1.00 0.00 C ATOM 292 OG1 THR A 21 5.660 2.514 -7.395 1.00 0.00 O ATOM 293 CG2 THR A 21 3.881 2.956 -8.835 1.00 0.00 C ATOM 0 H THR A 21 3.762 0.683 -5.765 1.00 0.00 H new ATOM 0 HA THR A 21 4.240 3.460 -5.874 1.00 0.00 H new ATOM 0 HB THR A 21 4.048 1.122 -7.718 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.180 2.211 -8.168 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.397 2.545 -9.703 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.804 2.873 -8.981 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.152 4.005 -8.715 1.00 0.00 H new ATOM 301 N THR A 22 1.272 2.579 -6.930 1.00 0.00 N ATOM 302 CA THR A 22 -0.053 3.098 -7.221 1.00 0.00 C ATOM 303 C THR A 22 -0.701 3.651 -5.950 1.00 0.00 C ATOM 304 O THR A 22 -1.617 4.468 -6.020 1.00 0.00 O ATOM 305 CB THR A 22 -0.865 1.981 -7.880 1.00 0.00 C ATOM 306 OG1 THR A 22 -0.116 1.649 -9.046 1.00 0.00 O ATOM 307 CG2 THR A 22 -2.206 2.475 -8.426 1.00 0.00 C ATOM 0 H THR A 22 1.359 1.566 -7.006 1.00 0.00 H new ATOM 0 HA THR A 22 -0.005 3.937 -7.915 1.00 0.00 H new ATOM 0 HB THR A 22 -1.040 1.184 -7.157 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.421 0.848 -8.873 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.742 1.643 -8.883 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.802 2.886 -7.611 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.032 3.249 -9.174 1.00 0.00 H new ATOM 315 N CYS A 23 -0.198 3.182 -4.817 1.00 0.00 N ATOM 316 CA CYS A 23 -0.716 3.619 -3.531 1.00 0.00 C ATOM 317 C CYS A 23 -0.074 4.965 -3.187 1.00 0.00 C ATOM 318 O CYS A 23 -0.739 5.857 -2.662 1.00 0.00 O ATOM 319 CB CYS A 23 -0.473 2.575 -2.439 1.00 0.00 C ATOM 320 SG CYS A 23 -1.984 1.987 -1.590 1.00 0.00 S ATOM 0 H CYS A 23 0.562 2.504 -4.763 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.798 3.739 -3.593 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.035 1.718 -2.882 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.203 2.998 -1.696 1.00 0.00 H new ATOM 325 N THR A 24 1.210 5.069 -3.497 1.00 0.00 N ATOM 326 CA THR A 24 1.948 6.291 -3.227 1.00 0.00 C ATOM 327 C THR A 24 1.763 7.290 -4.371 1.00 0.00 C ATOM 328 O THR A 24 2.713 7.605 -5.085 1.00 0.00 O ATOM 329 CB THR A 24 3.411 5.914 -2.980 1.00 0.00 C ATOM 330 OG1 THR A 24 3.712 4.990 -4.023 1.00 0.00 O ATOM 331 CG2 THR A 24 3.598 5.103 -1.697 1.00 0.00 C ATOM 0 H THR A 24 1.758 4.327 -3.933 1.00 0.00 H new ATOM 0 HA THR A 24 1.571 6.792 -2.336 1.00 0.00 H new ATOM 0 HB THR A 24 4.015 6.820 -2.927 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.499 4.081 -3.726 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.653 4.862 -1.570 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.254 5.687 -0.844 1.00 0.00 H new ATOM 0 HG23 THR A 24 3.020 4.181 -1.762 1.00 0.00 H new ATOM 339 N THR A 25 0.532 7.760 -4.509 1.00 0.00 N ATOM 340 CA THR A 25 0.209 8.717 -5.554 1.00 0.00 C ATOM 341 C THR A 25 -0.850 9.706 -5.063 1.00 0.00 C ATOM 342 O THR A 25 -1.607 9.404 -4.141 1.00 0.00 O ATOM 343 CB THR A 25 -0.220 7.934 -6.796 1.00 0.00 C ATOM 344 OG1 THR A 25 -1.018 6.872 -6.279 1.00 0.00 O ATOM 345 CG2 THR A 25 0.952 7.223 -7.474 1.00 0.00 C ATOM 0 H THR A 25 -0.254 7.496 -3.915 1.00 0.00 H new ATOM 0 HA THR A 25 1.076 9.322 -5.817 1.00 0.00 H new ATOM 0 HB THR A 25 -0.693 8.612 -7.506 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.813 6.044 -6.762 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.592 6.683 -8.350 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.695 7.959 -7.782 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.405 6.520 -6.775 1.00 0.00 H new ATOM 353 N PRO A 26 -0.870 10.898 -5.717 1.00 0.00 N ATOM 354 CA PRO A 26 -1.824 11.933 -5.357 1.00 0.00 C ATOM 355 C PRO A 26 -3.225 11.590 -5.867 1.00 0.00 C ATOM 356 O PRO A 26 -3.398 11.258 -7.039 1.00 0.00 O ATOM 357 CB PRO A 26 -1.267 13.210 -5.964 1.00 0.00 C ATOM 358 CG PRO A 26 -0.276 12.768 -7.029 1.00 0.00 C ATOM 359 CD PRO A 26 0.011 11.291 -6.813 1.00 0.00 C ATOM 0 HA PRO A 26 -1.942 12.039 -4.279 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.063 13.815 -6.398 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.778 13.822 -5.206 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.686 12.936 -8.025 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.643 13.350 -6.960 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -0.195 10.712 -7.713 1.00 0.00 H new ATOM 0 HD3 PRO A 26 1.058 11.124 -6.559 1.00 0.00 H new ATOM 367 N GLY A 27 -4.188 11.682 -4.962 1.00 0.00 N ATOM 368 CA GLY A 27 -5.569 11.385 -5.307 1.00 0.00 C ATOM 369 C GLY A 27 -6.491 11.598 -4.105 1.00 0.00 C ATOM 370 O GLY A 27 -6.229 12.454 -3.261 1.00 0.00 O ATOM 0 H GLY A 27 -4.040 11.958 -3.991 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -5.887 12.023 -6.132 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -5.648 10.354 -5.653 1.00 0.00 H new ATOM 374 N GLN A 28 -7.552 10.805 -4.066 1.00 0.00 N ATOM 375 CA GLN A 28 -8.515 10.897 -2.982 1.00 0.00 C ATOM 376 C GLN A 28 -8.283 9.773 -1.970 1.00 0.00 C ATOM 377 O GLN A 28 -8.590 9.923 -0.788 1.00 0.00 O ATOM 378 CB GLN A 28 -9.948 10.865 -3.517 1.00 0.00 C ATOM 379 CG GLN A 28 -10.876 11.718 -2.649 1.00 0.00 C ATOM 380 CD GLN A 28 -12.311 11.678 -3.178 1.00 0.00 C ATOM 381 OE1 GLN A 28 -12.748 10.717 -3.789 1.00 0.00 O ATOM 382 NE2 GLN A 28 -13.017 12.773 -2.910 1.00 0.00 N ATOM 0 H GLN A 28 -7.766 10.096 -4.768 1.00 0.00 H new ATOM 0 HA GLN A 28 -8.373 11.852 -2.476 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -9.965 11.232 -4.543 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.309 9.837 -3.540 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -10.853 11.356 -1.621 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -10.519 12.748 -2.632 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -12.590 13.542 -2.394 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -13.986 12.844 -3.221 1.00 0.00 H new ATOM 391 N THR A 29 -7.743 8.671 -2.470 1.00 0.00 N ATOM 392 CA THR A 29 -7.466 7.522 -1.625 1.00 0.00 C ATOM 393 C THR A 29 -5.982 7.159 -1.688 1.00 0.00 C ATOM 394 O THR A 29 -5.631 6.009 -1.951 1.00 0.00 O ATOM 395 CB THR A 29 -8.390 6.383 -2.058 1.00 0.00 C ATOM 396 OG1 THR A 29 -7.953 6.064 -3.377 1.00 0.00 O ATOM 397 CG2 THR A 29 -9.838 6.842 -2.247 1.00 0.00 C ATOM 0 H THR A 29 -7.490 8.550 -3.451 1.00 0.00 H new ATOM 0 HA THR A 29 -7.669 7.743 -0.577 1.00 0.00 H new ATOM 0 HB THR A 29 -8.356 5.586 -1.315 1.00 0.00 H new ATOM 0 HG1 THR A 29 -7.018 5.772 -3.350 1.00 0.00 H new ATOM 0 HG21 THR A 29 -10.451 5.995 -2.554 1.00 0.00 H new ATOM 0 HG22 THR A 29 -10.218 7.243 -1.307 1.00 0.00 H new ATOM 0 HG23 THR A 29 -9.877 7.615 -3.014 1.00 0.00 H new ATOM 405 N CYS A 30 -5.149 8.160 -1.443 1.00 0.00 N ATOM 406 CA CYS A 30 -3.710 7.959 -1.469 1.00 0.00 C ATOM 407 C CYS A 30 -3.310 7.182 -0.214 1.00 0.00 C ATOM 408 O CYS A 30 -2.597 6.183 -0.298 1.00 0.00 O ATOM 409 CB CYS A 30 -2.956 9.286 -1.583 1.00 0.00 C ATOM 410 SG CYS A 30 -1.149 9.167 -1.319 1.00 0.00 S ATOM 0 H CYS A 30 -5.443 9.112 -1.226 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.437 7.383 -2.353 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.138 9.707 -2.572 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.370 9.986 -0.857 1.00 0.00 H new ATOM 415 N TYR A 31 -3.787 7.670 0.922 1.00 0.00 N ATOM 416 CA TYR A 31 -3.488 7.033 2.194 1.00 0.00 C ATOM 417 C TYR A 31 -4.495 5.922 2.501 1.00 0.00 C ATOM 418 O TYR A 31 -4.209 5.020 3.287 1.00 0.00 O ATOM 419 CB TYR A 31 -3.616 8.128 3.254 1.00 0.00 C ATOM 420 CG TYR A 31 -3.464 7.625 4.691 1.00 0.00 C ATOM 421 CD1 TYR A 31 -4.529 7.022 5.328 1.00 0.00 C ATOM 422 CD2 TYR A 31 -2.260 7.773 5.350 1.00 0.00 C ATOM 423 CE1 TYR A 31 -4.385 6.548 6.680 1.00 0.00 C ATOM 424 CE2 TYR A 31 -2.116 7.298 6.702 1.00 0.00 C ATOM 425 CZ TYR A 31 -3.186 6.710 7.300 1.00 0.00 C ATOM 426 OH TYR A 31 -3.050 6.262 8.577 1.00 0.00 O ATOM 0 H TYR A 31 -4.378 8.499 0.988 1.00 0.00 H new ATOM 0 HA TYR A 31 -2.495 6.584 2.174 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.861 8.892 3.066 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.589 8.609 3.149 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.471 6.905 4.812 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.426 8.245 4.852 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.211 6.074 7.190 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.179 7.406 7.229 1.00 0.00 H new ATOM 0 HH TYR A 31 -2.610 5.386 8.571 1.00 0.00 H new ATOM 436 N THR A 32 -5.652 6.024 1.864 1.00 0.00 N ATOM 437 CA THR A 32 -6.702 5.039 2.059 1.00 0.00 C ATOM 438 C THR A 32 -6.368 3.747 1.311 1.00 0.00 C ATOM 439 O THR A 32 -6.605 2.652 1.819 1.00 0.00 O ATOM 440 CB THR A 32 -8.027 5.668 1.623 1.00 0.00 C ATOM 441 OG1 THR A 32 -8.281 6.663 2.611 1.00 0.00 O ATOM 442 CG2 THR A 32 -9.206 4.702 1.756 1.00 0.00 C ATOM 0 H THR A 32 -5.885 6.773 1.213 1.00 0.00 H new ATOM 0 HA THR A 32 -6.789 4.757 3.108 1.00 0.00 H new ATOM 0 HB THR A 32 -7.946 6.002 0.589 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.122 7.122 2.404 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.121 5.198 1.434 1.00 0.00 H new ATOM 0 HG22 THR A 32 -9.030 3.825 1.133 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.308 4.393 2.796 1.00 0.00 H new ATOM 450 N CYS A 33 -5.822 3.918 0.116 1.00 0.00 N ATOM 451 CA CYS A 33 -5.453 2.779 -0.708 1.00 0.00 C ATOM 452 C CYS A 33 -4.517 1.882 0.105 1.00 0.00 C ATOM 453 O CYS A 33 -4.677 0.662 0.118 1.00 0.00 O ATOM 454 CB CYS A 33 -4.817 3.218 -2.028 1.00 0.00 C ATOM 455 SG CYS A 33 -3.581 2.054 -2.710 1.00 0.00 S ATOM 0 H CYS A 33 -5.626 4.828 -0.301 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.348 2.219 -0.980 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -5.607 3.360 -2.766 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.340 4.187 -1.881 1.00 0.00 H new ATOM 460 N CYS A 34 -3.561 2.520 0.764 1.00 0.00 N ATOM 461 CA CYS A 34 -2.600 1.795 1.577 1.00 0.00 C ATOM 462 C CYS A 34 -3.368 1.006 2.640 1.00 0.00 C ATOM 463 O CYS A 34 -2.944 -0.076 3.041 1.00 0.00 O ATOM 464 CB CYS A 34 -1.565 2.734 2.201 1.00 0.00 C ATOM 465 SG CYS A 34 -0.636 3.757 1.001 1.00 0.00 S ATOM 0 H CYS A 34 -3.431 3.532 0.751 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.037 1.104 0.949 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.072 3.394 2.905 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.855 2.139 2.776 1.00 0.00 H new ATOM 470 N SER A 35 -4.485 1.580 3.065 1.00 0.00 N ATOM 471 CA SER A 35 -5.316 0.944 4.073 1.00 0.00 C ATOM 472 C SER A 35 -6.159 -0.162 3.434 1.00 0.00 C ATOM 473 O SER A 35 -6.950 -0.815 4.113 1.00 0.00 O ATOM 474 CB SER A 35 -6.218 1.965 4.768 1.00 0.00 C ATOM 475 OG SER A 35 -5.472 3.041 5.330 1.00 0.00 O ATOM 0 H SER A 35 -4.833 2.478 2.730 1.00 0.00 H new ATOM 0 HA SER A 35 -4.663 0.505 4.827 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.939 2.359 4.052 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.788 1.470 5.554 1.00 0.00 H new ATOM 0 HG SER A 35 -5.103 3.594 4.610 1.00 0.00 H new ATOM 481 N SER A 36 -5.962 -0.337 2.136 1.00 0.00 N ATOM 482 CA SER A 36 -6.695 -1.352 1.398 1.00 0.00 C ATOM 483 C SER A 36 -5.752 -2.091 0.447 1.00 0.00 C ATOM 484 O SER A 36 -6.201 -2.797 -0.454 1.00 0.00 O ATOM 485 CB SER A 36 -7.858 -0.734 0.619 1.00 0.00 C ATOM 486 OG SER A 36 -7.449 -0.255 -0.660 1.00 0.00 O ATOM 0 H SER A 36 -5.305 0.207 1.576 1.00 0.00 H new ATOM 0 HA SER A 36 -7.109 -2.063 2.113 1.00 0.00 H new ATOM 0 HB2 SER A 36 -8.646 -1.477 0.493 1.00 0.00 H new ATOM 0 HB3 SER A 36 -8.284 0.088 1.195 1.00 0.00 H new ATOM 0 HG SER A 36 -6.555 0.141 -0.591 1.00 0.00 H new ATOM 492 N CYS A 37 -4.461 -1.902 0.679 1.00 0.00 N ATOM 493 CA CYS A 37 -3.450 -2.541 -0.146 1.00 0.00 C ATOM 494 C CYS A 37 -2.309 -3.002 0.763 1.00 0.00 C ATOM 495 O CYS A 37 -1.213 -3.297 0.289 1.00 0.00 O ATOM 496 CB CYS A 37 -2.956 -1.613 -1.257 1.00 0.00 C ATOM 497 SG CYS A 37 -3.278 -2.210 -2.956 1.00 0.00 S ATOM 0 H CYS A 37 -4.092 -1.315 1.427 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.882 -3.405 -0.651 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.429 -0.638 -1.134 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.883 -1.464 -1.137 1.00 0.00 H new ATOM 502 N PHE A 38 -2.605 -3.048 2.054 1.00 0.00 N ATOM 503 CA PHE A 38 -1.617 -3.468 3.033 1.00 0.00 C ATOM 504 C PHE A 38 -2.292 -3.980 4.307 1.00 0.00 C ATOM 505 O PHE A 38 -3.488 -3.772 4.508 1.00 0.00 O ATOM 506 CB PHE A 38 -0.777 -2.236 3.376 1.00 0.00 C ATOM 507 CG PHE A 38 0.017 -1.676 2.194 1.00 0.00 C ATOM 508 CD1 PHE A 38 0.939 -2.452 1.565 1.00 0.00 C ATOM 509 CD2 PHE A 38 -0.201 -0.401 1.772 1.00 0.00 C ATOM 510 CE1 PHE A 38 1.675 -1.932 0.468 1.00 0.00 C ATOM 511 CE2 PHE A 38 0.535 0.119 0.675 1.00 0.00 C ATOM 512 CZ PHE A 38 1.458 -0.658 0.046 1.00 0.00 C ATOM 0 H PHE A 38 -3.515 -2.801 2.444 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.009 -4.276 2.626 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.434 -1.456 3.761 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -0.084 -2.493 4.177 1.00 0.00 H new ATOM 0 HD1 PHE A 38 1.112 -3.464 1.900 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.934 0.215 2.271 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.408 -2.549 -0.031 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.362 1.131 0.340 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.018 -0.263 -0.788 1.00 0.00 H new ATOM 522 N ASP A 39 -1.496 -4.641 5.135 1.00 0.00 N ATOM 523 CA ASP A 39 -2.002 -5.185 6.384 1.00 0.00 C ATOM 524 C ASP A 39 -1.720 -4.197 7.517 1.00 0.00 C ATOM 525 O ASP A 39 -2.589 -3.409 7.889 1.00 0.00 O ATOM 526 CB ASP A 39 -1.312 -6.507 6.728 1.00 0.00 C ATOM 527 CG ASP A 39 0.117 -6.648 6.199 1.00 0.00 C ATOM 528 OD1 ASP A 39 0.261 -6.688 4.958 1.00 0.00 O ATOM 529 OD2 ASP A 39 1.032 -6.712 7.048 1.00 0.00 O ATOM 0 H ASP A 39 -0.505 -4.812 4.965 1.00 0.00 H new ATOM 0 HA ASP A 39 -3.072 -5.355 6.269 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.295 -6.619 7.812 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -1.912 -7.326 6.332 1.00 0.00 H new ATOM 534 N VAL A 40 -0.503 -4.270 8.035 1.00 0.00 N ATOM 535 CA VAL A 40 -0.096 -3.391 9.118 1.00 0.00 C ATOM 536 C VAL A 40 1.240 -2.735 8.762 1.00 0.00 C ATOM 537 O VAL A 40 1.412 -1.531 8.945 1.00 0.00 O ATOM 538 CB VAL A 40 -0.047 -4.170 10.434 1.00 0.00 C ATOM 539 CG1 VAL A 40 1.186 -5.074 10.491 1.00 0.00 C ATOM 540 CG2 VAL A 40 -0.089 -3.222 11.634 1.00 0.00 C ATOM 0 H VAL A 40 0.215 -4.925 7.725 1.00 0.00 H new ATOM 0 HA VAL A 40 -0.825 -2.592 9.255 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.931 -4.807 10.480 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.196 -5.616 11.437 1.00 0.00 H new ATOM 0 HG12 VAL A 40 1.154 -5.785 9.665 1.00 0.00 H new ATOM 0 HG13 VAL A 40 2.087 -4.466 10.412 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.053 -3.801 12.557 1.00 0.00 H new ATOM 0 HG22 VAL A 40 0.767 -2.548 11.595 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -1.011 -2.641 11.606 1.00 0.00 H new ATOM 550 N VAL A 41 2.151 -3.556 8.261 1.00 0.00 N ATOM 551 CA VAL A 41 3.466 -3.071 7.879 1.00 0.00 C ATOM 552 C VAL A 41 3.353 -2.280 6.574 1.00 0.00 C ATOM 553 O VAL A 41 3.912 -1.191 6.454 1.00 0.00 O ATOM 554 CB VAL A 41 4.449 -4.240 7.786 1.00 0.00 C ATOM 555 CG1 VAL A 41 5.888 -3.737 7.659 1.00 0.00 C ATOM 556 CG2 VAL A 41 4.300 -5.178 8.985 1.00 0.00 C ATOM 0 H VAL A 41 2.004 -4.554 8.111 1.00 0.00 H new ATOM 0 HA VAL A 41 3.858 -2.394 8.638 1.00 0.00 H new ATOM 0 HB VAL A 41 4.212 -4.807 6.886 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.566 -4.588 7.595 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.983 -3.128 6.760 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.142 -3.136 8.532 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.010 -6.000 8.894 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.498 -4.627 9.905 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.286 -5.576 9.012 1.00 0.00 H new ATOM 566 N GLY A 42 2.627 -2.859 5.629 1.00 0.00 N ATOM 567 CA GLY A 42 2.433 -2.222 4.338 1.00 0.00 C ATOM 568 C GLY A 42 1.752 -0.860 4.494 1.00 0.00 C ATOM 569 O GLY A 42 2.109 0.098 3.811 1.00 0.00 O ATOM 0 H GLY A 42 2.166 -3.763 5.732 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.396 -2.096 3.842 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.827 -2.864 3.699 1.00 0.00 H new ATOM 573 N GLU A 43 0.784 -0.819 5.398 1.00 0.00 N ATOM 574 CA GLU A 43 0.050 0.408 5.653 1.00 0.00 C ATOM 575 C GLU A 43 0.908 1.381 6.463 1.00 0.00 C ATOM 576 O GLU A 43 1.043 2.548 6.098 1.00 0.00 O ATOM 577 CB GLU A 43 -1.272 0.118 6.366 1.00 0.00 C ATOM 578 CG GLU A 43 -2.264 1.267 6.171 1.00 0.00 C ATOM 579 CD GLU A 43 -3.365 1.228 7.233 1.00 0.00 C ATOM 580 OE1 GLU A 43 -3.946 0.135 7.408 1.00 0.00 O ATOM 581 OE2 GLU A 43 -3.600 2.291 7.846 1.00 0.00 O ATOM 0 H GLU A 43 0.491 -1.616 5.963 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.186 0.873 4.696 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -1.701 -0.807 5.981 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -1.090 -0.033 7.430 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.737 2.220 6.223 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.709 1.203 5.178 1.00 0.00 H new ATOM 588 N GLN A 44 1.467 0.865 7.548 1.00 0.00 N ATOM 589 CA GLN A 44 2.309 1.674 8.413 1.00 0.00 C ATOM 590 C GLN A 44 3.574 2.107 7.669 1.00 0.00 C ATOM 591 O GLN A 44 4.154 3.148 7.976 1.00 0.00 O ATOM 592 CB GLN A 44 2.660 0.921 9.698 1.00 0.00 C ATOM 593 CG GLN A 44 3.862 0.000 9.483 1.00 0.00 C ATOM 594 CD GLN A 44 5.155 0.665 9.961 1.00 0.00 C ATOM 595 OE1 GLN A 44 5.147 1.642 10.692 1.00 0.00 O ATOM 596 NE2 GLN A 44 6.262 0.083 9.510 1.00 0.00 N ATOM 0 H GLN A 44 1.353 -0.103 7.848 1.00 0.00 H new ATOM 0 HA GLN A 44 1.753 2.568 8.695 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.881 1.634 10.492 1.00 0.00 H new ATOM 0 HB3 GLN A 44 1.802 0.334 10.026 1.00 0.00 H new ATOM 0 HG2 GLN A 44 3.709 -0.935 10.022 1.00 0.00 H new ATOM 0 HG3 GLN A 44 3.947 -0.252 8.426 1.00 0.00 H new ATOM 0 HE21 GLN A 44 6.198 -0.733 8.901 1.00 0.00 H new ATOM 0 HE22 GLN A 44 7.176 0.452 9.773 1.00 0.00 H new ATOM 605 N ALA A 45 3.965 1.287 6.705 1.00 0.00 N ATOM 606 CA ALA A 45 5.150 1.572 5.915 1.00 0.00 C ATOM 607 C ALA A 45 4.780 2.520 4.771 1.00 0.00 C ATOM 608 O ALA A 45 5.581 3.367 4.378 1.00 0.00 O ATOM 609 CB ALA A 45 5.757 0.261 5.412 1.00 0.00 C ATOM 0 H ALA A 45 3.482 0.425 6.453 1.00 0.00 H new ATOM 0 HA ALA A 45 5.906 2.069 6.524 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.646 0.476 4.819 1.00 0.00 H new ATOM 0 HB2 ALA A 45 6.030 -0.364 6.263 1.00 0.00 H new ATOM 0 HB3 ALA A 45 5.028 -0.264 4.795 1.00 0.00 H new ATOM 615 N CYS A 46 3.566 2.344 4.270 1.00 0.00 N ATOM 616 CA CYS A 46 3.080 3.173 3.180 1.00 0.00 C ATOM 617 C CYS A 46 2.739 4.554 3.742 1.00 0.00 C ATOM 618 O CYS A 46 2.828 5.556 3.033 1.00 0.00 O ATOM 619 CB CYS A 46 1.884 2.533 2.472 1.00 0.00 C ATOM 620 SG CYS A 46 1.261 3.462 1.024 1.00 0.00 S ATOM 0 H CYS A 46 2.905 1.640 4.599 1.00 0.00 H new ATOM 0 HA CYS A 46 3.856 3.272 2.421 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.165 1.531 2.149 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.072 2.421 3.190 1.00 0.00 H new ATOM 625 N GLN A 47 2.355 4.564 5.010 1.00 0.00 N ATOM 626 CA GLN A 47 1.999 5.806 5.675 1.00 0.00 C ATOM 627 C GLN A 47 3.138 6.820 5.548 1.00 0.00 C ATOM 628 O GLN A 47 2.906 7.980 5.213 1.00 0.00 O ATOM 629 CB GLN A 47 1.644 5.560 7.142 1.00 0.00 C ATOM 630 CG GLN A 47 0.160 5.225 7.299 1.00 0.00 C ATOM 631 CD GLN A 47 -0.363 5.673 8.665 1.00 0.00 C ATOM 632 OE1 GLN A 47 -1.064 4.744 9.308 1.00 0.00 O flip ATOM 633 NE2 GLN A 47 -0.143 6.789 9.107 1.00 0.00 N flip ATOM 0 H GLN A 47 2.283 3.731 5.595 1.00 0.00 H new ATOM 0 HA GLN A 47 1.116 6.218 5.187 1.00 0.00 H new ATOM 0 HB2 GLN A 47 2.248 4.742 7.534 1.00 0.00 H new ATOM 0 HB3 GLN A 47 1.885 6.445 7.731 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -0.412 5.712 6.509 1.00 0.00 H new ATOM 0 HG3 GLN A 47 0.012 4.151 7.183 1.00 0.00 H new ATOM 0 HE21 GLN A 47 0.403 7.455 8.561 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -0.505 7.056 10.022 1.00 0.00 H new ATOM 642 N MET A 48 4.344 6.346 5.824 1.00 0.00 N ATOM 643 CA MET A 48 5.519 7.197 5.746 1.00 0.00 C ATOM 644 C MET A 48 5.774 7.648 4.306 1.00 0.00 C ATOM 645 O MET A 48 6.259 8.755 4.076 1.00 0.00 O ATOM 646 CB MET A 48 6.738 6.433 6.265 1.00 0.00 C ATOM 647 CG MET A 48 6.898 6.616 7.776 1.00 0.00 C ATOM 648 SD MET A 48 8.621 6.836 8.186 1.00 0.00 S ATOM 649 CE MET A 48 8.595 6.352 9.904 1.00 0.00 C ATOM 0 H MET A 48 4.533 5.383 6.102 1.00 0.00 H new ATOM 0 HA MET A 48 5.346 8.081 6.359 1.00 0.00 H new ATOM 0 HB2 MET A 48 6.633 5.373 6.033 1.00 0.00 H new ATOM 0 HB3 MET A 48 7.635 6.784 5.756 1.00 0.00 H new ATOM 0 HG2 MET A 48 6.323 7.480 8.109 1.00 0.00 H new ATOM 0 HG3 MET A 48 6.499 5.747 8.300 1.00 0.00 H new ATOM 0 HE1 MET A 48 9.600 6.431 10.320 1.00 0.00 H new ATOM 0 HE2 MET A 48 7.921 7.007 10.456 1.00 0.00 H new ATOM 0 HE3 MET A 48 8.248 5.322 9.987 1.00 0.00 H new ATOM 659 N SER A 49 5.435 6.768 3.375 1.00 0.00 N ATOM 660 CA SER A 49 5.622 7.062 1.965 1.00 0.00 C ATOM 661 C SER A 49 4.491 7.963 1.464 1.00 0.00 C ATOM 662 O SER A 49 4.682 8.747 0.535 1.00 0.00 O ATOM 663 CB SER A 49 5.682 5.777 1.137 1.00 0.00 C ATOM 664 OG SER A 49 6.969 5.572 0.562 1.00 0.00 O ATOM 0 H SER A 49 5.032 5.851 3.570 1.00 0.00 H new ATOM 0 HA SER A 49 6.573 7.582 1.848 1.00 0.00 H new ATOM 0 HB2 SER A 49 5.428 4.926 1.769 1.00 0.00 H new ATOM 0 HB3 SER A 49 4.934 5.821 0.345 1.00 0.00 H new ATOM 0 HG SER A 49 6.890 5.540 -0.414 1.00 0.00 H new ATOM 670 N ALA A 50 3.338 7.822 2.102 1.00 0.00 N ATOM 671 CA ALA A 50 2.177 8.613 1.733 1.00 0.00 C ATOM 672 C ALA A 50 2.594 10.076 1.566 1.00 0.00 C ATOM 673 O ALA A 50 2.706 10.809 2.547 1.00 0.00 O ATOM 674 CB ALA A 50 1.082 8.436 2.788 1.00 0.00 C ATOM 0 H ALA A 50 3.183 7.171 2.872 1.00 0.00 H new ATOM 0 HA ALA A 50 1.770 8.275 0.780 1.00 0.00 H new ATOM 0 HB1 ALA A 50 0.211 9.030 2.511 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.801 7.385 2.848 1.00 0.00 H new ATOM 0 HB3 ALA A 50 1.454 8.768 3.757 1.00 0.00 H new ATOM 680 N GLN A 51 2.813 10.456 0.316 1.00 0.00 N ATOM 681 CA GLN A 51 3.215 11.818 0.007 1.00 0.00 C ATOM 682 C GLN A 51 2.063 12.574 -0.658 1.00 0.00 C ATOM 683 O GLN A 51 2.228 13.135 -1.740 1.00 0.00 O ATOM 684 CB GLN A 51 4.464 11.833 -0.876 1.00 0.00 C ATOM 685 CG GLN A 51 5.002 13.256 -1.041 1.00 0.00 C ATOM 686 CD GLN A 51 5.880 13.370 -2.289 1.00 0.00 C ATOM 687 OE1 GLN A 51 6.991 12.870 -2.345 1.00 0.00 O ATOM 688 NE2 GLN A 51 5.321 14.054 -3.283 1.00 0.00 N ATOM 0 H GLN A 51 2.720 9.845 -0.495 1.00 0.00 H new ATOM 0 HA GLN A 51 3.464 12.324 0.940 1.00 0.00 H new ATOM 0 HB2 GLN A 51 5.233 11.199 -0.435 1.00 0.00 H new ATOM 0 HB3 GLN A 51 4.227 11.414 -1.854 1.00 0.00 H new ATOM 0 HG2 GLN A 51 4.170 13.957 -1.112 1.00 0.00 H new ATOM 0 HG3 GLN A 51 5.579 13.535 -0.159 1.00 0.00 H new ATOM 0 HE21 GLN A 51 4.386 14.447 -3.170 1.00 0.00 H new ATOM 0 HE22 GLN A 51 5.827 14.186 -4.159 1.00 0.00 H new ATOM 697 N CYS A 52 0.923 12.563 0.017 1.00 0.00 N ATOM 698 CA CYS A 52 -0.256 13.241 -0.495 1.00 0.00 C ATOM 699 C CYS A 52 -0.914 13.999 0.660 1.00 0.00 C ATOM 700 O CYS A 52 -0.228 14.492 1.554 1.00 0.00 O ATOM 701 CB CYS A 52 -1.225 12.264 -1.163 1.00 0.00 C ATOM 702 SG CYS A 52 -0.426 10.881 -2.057 1.00 0.00 S ATOM 0 H CYS A 52 0.791 12.095 0.914 1.00 0.00 H new ATOM 0 HA CYS A 52 0.036 13.948 -1.272 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -1.886 11.852 -0.401 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -1.851 12.817 -1.863 1.00 0.00 H new