USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=18 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 30 CYS SG : rot -110:sc= 1.3 USER MOD Set 1.2: A 52 CYS SG : rot 180:sc= 1.08 USER MOD Set 2.1: A 35 SER OG : rot 180:sc= 0.294 USER MOD Set 2.2: A 47 GLN : amide:sc= -4.12! C(o=-3.8!,f=-9.3!) USER MOD Set 3.1: A 17 ASN : amide:sc= 0.0535! K(o=0.36!,f=-1.6) USER MOD Set 3.2: A 18 THR OG1 : rot 57:sc= 0.307 USER MOD Single : A 1 ASN : amide:sc= 0.0406 K(o=0.041,f=-6.3!) USER MOD Single : A 1 ASN N :NH3+ 167:sc= 1.25 (180deg=1.17) USER MOD Single : A 7 THR OG1 : rot -6:sc= 1.13 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 120:sc= 0 USER MOD Single : A 21 THR OG1 : rot 90:sc= 1.2 USER MOD Single : A 22 THR OG1 : rot 78:sc= 1.3 USER MOD Single : A 24 THR OG1 : rot -73:sc= 0.458 USER MOD Single : A 25 THR OG1 : rot -85:sc= 1.28 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 43:sc= 0.173 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= -0.119 USER MOD Single : A 44 GLN : amide:sc= -0.429 X(o=-0.43,f=-0.45) USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -8.947 7.606 -5.079 1.00 0.00 N ATOM 2 CA ASN A 1 -7.754 7.182 -5.843 1.00 0.00 C ATOM 3 C ASN A 1 -6.560 7.107 -4.888 1.00 0.00 C ATOM 4 O ASN A 1 -6.616 7.722 -3.828 1.00 0.00 O ATOM 5 CB ASN A 1 -7.506 8.077 -7.078 1.00 0.00 C ATOM 6 CG ASN A 1 -6.556 9.248 -6.818 1.00 0.00 C ATOM 7 OD1 ASN A 1 -5.385 9.054 -6.508 1.00 0.00 O ATOM 8 ND2 ASN A 1 -7.019 10.472 -6.960 1.00 0.00 N ATOM 0 H1 ASN A 1 -9.705 7.873 -5.739 1.00 0.00 H new ATOM 0 H2 ASN A 1 -9.271 6.821 -4.478 1.00 0.00 H new ATOM 0 H3 ASN A 1 -8.705 8.422 -4.482 1.00 0.00 H new ATOM 0 HA ASN A 1 -7.917 6.188 -6.258 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -7.099 7.464 -7.882 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -8.461 8.468 -7.428 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -6.402 11.271 -6.812 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -7.994 10.622 -7.218 1.00 0.00 H new ATOM 15 N PRO A 2 -5.488 6.361 -5.203 1.00 0.00 N ATOM 16 CA PRO A 2 -4.441 6.044 -4.235 1.00 0.00 C ATOM 17 C PRO A 2 -3.600 7.221 -3.725 1.00 0.00 C ATOM 18 O PRO A 2 -3.006 7.083 -2.660 1.00 0.00 O ATOM 19 CB PRO A 2 -3.603 4.944 -4.890 1.00 0.00 C ATOM 20 CG PRO A 2 -3.832 5.136 -6.375 1.00 0.00 C ATOM 21 CD PRO A 2 -5.268 5.641 -6.447 1.00 0.00 C ATOM 0 HA PRO A 2 -4.906 5.718 -3.305 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.548 5.041 -4.634 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.920 3.954 -4.563 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -3.131 5.855 -6.800 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -3.706 4.204 -6.925 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.412 6.293 -7.309 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.970 4.814 -6.552 1.00 0.00 H new ATOM 29 N GLU A 3 -3.558 8.379 -4.388 1.00 0.00 N ATOM 30 CA GLU A 3 -2.863 9.533 -3.814 1.00 0.00 C ATOM 31 C GLU A 3 -3.715 10.171 -2.710 1.00 0.00 C ATOM 32 O GLU A 3 -3.178 10.804 -1.806 1.00 0.00 O ATOM 33 CB GLU A 3 -2.477 10.534 -4.914 1.00 0.00 C ATOM 34 CG GLU A 3 -1.561 11.644 -4.364 1.00 0.00 C ATOM 35 CD GLU A 3 -0.934 12.542 -5.435 1.00 0.00 C ATOM 36 OE1 GLU A 3 -1.362 12.536 -6.617 1.00 0.00 O ATOM 37 OE2 GLU A 3 -0.011 13.316 -5.115 1.00 0.00 O ATOM 0 H GLU A 3 -3.985 8.541 -5.300 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.934 9.200 -3.351 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.970 10.010 -5.724 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.378 10.979 -5.336 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -2.137 12.266 -3.679 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.763 11.183 -3.782 1.00 0.00 H new ATOM 44 N ASP A 4 -5.032 9.969 -2.739 1.00 0.00 N ATOM 45 CA ASP A 4 -5.982 10.510 -1.759 1.00 0.00 C ATOM 46 C ASP A 4 -5.958 9.757 -0.441 1.00 0.00 C ATOM 47 O ASP A 4 -6.554 10.209 0.537 1.00 0.00 O ATOM 48 CB ASP A 4 -7.403 10.341 -2.295 1.00 0.00 C ATOM 49 CG ASP A 4 -8.327 11.535 -2.070 1.00 0.00 C ATOM 50 OD1 ASP A 4 -8.054 12.423 -1.232 1.00 0.00 O ATOM 51 OD2 ASP A 4 -9.368 11.599 -2.767 1.00 0.00 O ATOM 0 H ASP A 4 -5.483 9.410 -3.463 1.00 0.00 H new ATOM 0 HA ASP A 4 -5.697 11.550 -1.599 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.349 10.140 -3.365 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.849 9.463 -1.827 1.00 0.00 H new ATOM 56 N TRP A 5 -5.361 8.564 -0.452 1.00 0.00 N ATOM 57 CA TRP A 5 -5.380 7.632 0.658 1.00 0.00 C ATOM 58 C TRP A 5 -4.008 7.542 1.340 1.00 0.00 C ATOM 59 O TRP A 5 -3.818 6.729 2.243 1.00 0.00 O ATOM 60 CB TRP A 5 -5.886 6.276 0.176 1.00 0.00 C ATOM 61 CG TRP A 5 -7.270 6.303 -0.398 1.00 0.00 C ATOM 62 CD1 TRP A 5 -8.323 6.990 0.097 1.00 0.00 C ATOM 63 CD2 TRP A 5 -7.770 5.619 -1.577 1.00 0.00 C ATOM 64 NE1 TRP A 5 -9.422 6.795 -0.709 1.00 0.00 N ATOM 65 CE2 TRP A 5 -9.135 5.963 -1.764 1.00 0.00 C ATOM 66 CE3 TRP A 5 -7.202 4.722 -2.495 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -9.891 5.460 -2.829 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -7.947 4.191 -3.566 1.00 0.00 C ATOM 69 CH2 TRP A 5 -9.297 4.557 -3.726 1.00 0.00 C ATOM 0 H TRP A 5 -4.840 8.218 -1.258 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.068 7.996 1.421 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.200 5.893 -0.579 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.865 5.576 1.011 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -8.305 7.599 0.989 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -10.336 7.216 -0.543 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.168 4.432 -2.377 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -10.919 5.763 -2.960 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.485 3.506 -4.261 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -9.876 4.143 -4.539 1.00 0.00 H new ATOM 80 N PHE A 6 -3.046 8.326 0.852 1.00 0.00 N ATOM 81 CA PHE A 6 -1.631 8.259 1.179 1.00 0.00 C ATOM 82 C PHE A 6 -1.375 8.693 2.633 1.00 0.00 C ATOM 83 O PHE A 6 -1.483 9.881 2.945 1.00 0.00 O ATOM 84 CB PHE A 6 -0.890 9.160 0.185 1.00 0.00 C ATOM 85 CG PHE A 6 0.614 9.194 0.367 1.00 0.00 C ATOM 86 CD1 PHE A 6 1.381 8.059 0.049 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.252 10.350 0.856 1.00 0.00 C ATOM 88 CE1 PHE A 6 2.777 8.070 0.222 1.00 0.00 C ATOM 89 CE2 PHE A 6 2.649 10.364 1.015 1.00 0.00 C ATOM 90 CZ PHE A 6 3.412 9.224 0.707 1.00 0.00 C ATOM 0 H PHE A 6 -3.251 9.065 0.180 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.269 7.234 1.099 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.113 8.823 -0.827 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.277 10.175 0.276 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.895 7.173 -0.331 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.670 11.224 1.108 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.359 7.192 -0.018 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.139 11.256 1.376 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.483 9.236 0.843 1.00 0.00 H new ATOM 100 N THR A 7 -0.987 7.765 3.516 1.00 0.00 N ATOM 101 CA THR A 7 -0.650 8.070 4.907 1.00 0.00 C ATOM 102 C THR A 7 0.834 7.719 5.163 1.00 0.00 C ATOM 103 O THR A 7 1.161 6.558 5.417 1.00 0.00 O ATOM 104 CB THR A 7 -1.661 7.413 5.871 1.00 0.00 C ATOM 105 OG1 THR A 7 -1.711 6.003 5.775 1.00 0.00 O ATOM 106 CG2 THR A 7 -3.098 7.886 5.652 1.00 0.00 C ATOM 0 H THR A 7 -0.898 6.776 3.282 1.00 0.00 H new ATOM 0 HA THR A 7 -0.742 9.138 5.106 1.00 0.00 H new ATOM 0 HB THR A 7 -1.286 7.719 6.848 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.147 5.706 5.031 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.758 7.386 6.361 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.153 8.964 5.803 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.409 7.645 4.635 1.00 0.00 H new ATOM 114 N PRO A 8 1.774 8.672 5.027 1.00 0.00 N ATOM 115 CA PRO A 8 3.204 8.377 4.999 1.00 0.00 C ATOM 116 C PRO A 8 3.760 7.945 6.359 1.00 0.00 C ATOM 117 O PRO A 8 4.800 7.299 6.400 1.00 0.00 O ATOM 118 CB PRO A 8 3.877 9.661 4.511 1.00 0.00 C ATOM 119 CG PRO A 8 2.915 10.757 4.962 1.00 0.00 C ATOM 120 CD PRO A 8 1.549 10.094 4.844 1.00 0.00 C ATOM 0 HA PRO A 8 3.401 7.529 4.342 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.866 9.788 4.951 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.007 9.660 3.429 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.120 11.077 5.984 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.989 11.642 4.330 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.862 10.480 5.597 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.101 10.296 3.871 1.00 0.00 H new ATOM 128 N ASP A 9 3.074 8.226 7.472 1.00 0.00 N ATOM 129 CA ASP A 9 3.567 7.978 8.827 1.00 0.00 C ATOM 130 C ASP A 9 3.964 6.524 9.048 1.00 0.00 C ATOM 131 O ASP A 9 4.924 6.224 9.767 1.00 0.00 O ATOM 132 CB ASP A 9 2.482 8.373 9.837 1.00 0.00 C ATOM 133 CG ASP A 9 2.512 9.855 10.170 1.00 0.00 C ATOM 134 OD1 ASP A 9 3.594 10.366 10.541 1.00 0.00 O ATOM 135 OD2 ASP A 9 1.459 10.513 10.045 1.00 0.00 O ATOM 0 H ASP A 9 2.142 8.640 7.453 1.00 0.00 H new ATOM 0 HA ASP A 9 4.464 8.582 8.967 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.503 8.114 9.434 1.00 0.00 H new ATOM 0 HB3 ASP A 9 2.613 7.795 10.752 1.00 0.00 H new ATOM 140 N THR A 10 3.236 5.620 8.400 1.00 0.00 N ATOM 141 CA THR A 10 3.418 4.185 8.523 1.00 0.00 C ATOM 142 C THR A 10 4.190 3.617 7.312 1.00 0.00 C ATOM 143 O THR A 10 4.651 2.474 7.339 1.00 0.00 O ATOM 144 CB THR A 10 2.019 3.579 8.776 1.00 0.00 C ATOM 145 OG1 THR A 10 2.014 2.180 8.977 1.00 0.00 O ATOM 146 CG2 THR A 10 1.034 3.907 7.652 1.00 0.00 C ATOM 0 H THR A 10 2.485 5.876 7.759 1.00 0.00 H new ATOM 0 HA THR A 10 4.053 3.912 9.366 1.00 0.00 H new ATOM 0 HB THR A 10 1.702 4.051 9.706 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.096 1.875 9.131 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.065 3.460 7.875 1.00 0.00 H new ATOM 0 HG22 THR A 10 0.924 4.988 7.569 1.00 0.00 H new ATOM 0 HG23 THR A 10 1.410 3.507 6.710 1.00 0.00 H new ATOM 154 N CYS A 11 4.426 4.416 6.267 1.00 0.00 N ATOM 155 CA CYS A 11 4.898 3.968 4.965 1.00 0.00 C ATOM 156 C CYS A 11 6.306 4.517 4.735 1.00 0.00 C ATOM 157 O CYS A 11 6.490 5.730 4.678 1.00 0.00 O ATOM 158 CB CYS A 11 3.923 4.468 3.892 1.00 0.00 C ATOM 159 SG CYS A 11 3.912 3.510 2.357 1.00 0.00 S ATOM 0 H CYS A 11 4.287 5.426 6.312 1.00 0.00 H new ATOM 0 HA CYS A 11 4.941 2.880 4.916 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.916 4.467 4.310 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.169 5.503 3.654 1.00 0.00 H new ATOM 164 N ALA A 12 7.314 3.660 4.562 1.00 0.00 N ATOM 165 CA ALA A 12 8.689 4.056 4.271 1.00 0.00 C ATOM 166 C ALA A 12 8.832 4.408 2.781 1.00 0.00 C ATOM 167 O ALA A 12 9.858 4.112 2.156 1.00 0.00 O ATOM 168 CB ALA A 12 9.642 2.935 4.701 1.00 0.00 C ATOM 0 H ALA A 12 7.192 2.649 4.622 1.00 0.00 H new ATOM 0 HA ALA A 12 8.951 4.950 4.836 1.00 0.00 H new ATOM 0 HB1 ALA A 12 10.669 3.228 4.485 1.00 0.00 H new ATOM 0 HB2 ALA A 12 9.533 2.755 5.771 1.00 0.00 H new ATOM 0 HB3 ALA A 12 9.402 2.023 4.154 1.00 0.00 H new ATOM 174 N TYR A 13 7.782 4.992 2.198 1.00 0.00 N ATOM 175 CA TYR A 13 7.749 5.517 0.853 1.00 0.00 C ATOM 176 C TYR A 13 7.179 6.922 0.919 1.00 0.00 C ATOM 177 O TYR A 13 6.195 7.162 1.622 1.00 0.00 O ATOM 178 CB TYR A 13 6.930 4.627 -0.089 1.00 0.00 C ATOM 179 CG TYR A 13 7.535 3.254 -0.266 1.00 0.00 C ATOM 180 CD1 TYR A 13 8.682 3.096 -1.066 1.00 0.00 C ATOM 181 CD2 TYR A 13 7.019 2.161 0.451 1.00 0.00 C ATOM 182 CE1 TYR A 13 9.347 1.860 -1.113 1.00 0.00 C ATOM 183 CE2 TYR A 13 7.693 0.931 0.424 1.00 0.00 C ATOM 184 CZ TYR A 13 8.886 0.790 -0.318 1.00 0.00 C ATOM 185 OH TYR A 13 9.644 -0.332 -0.179 1.00 0.00 O ATOM 0 H TYR A 13 6.894 5.112 2.685 1.00 0.00 H new ATOM 0 HA TYR A 13 8.759 5.538 0.443 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.918 4.526 0.302 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.849 5.112 -1.062 1.00 0.00 H new ATOM 0 HD1 TYR A 13 9.052 3.928 -1.646 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.107 2.268 1.020 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.206 1.730 -1.754 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.298 0.089 0.973 1.00 0.00 H new ATOM 0 HH TYR A 13 9.180 -0.970 0.402 1.00 0.00 H new ATOM 195 N GLY A 14 7.788 7.841 0.180 1.00 0.00 N ATOM 196 CA GLY A 14 7.394 9.235 0.122 1.00 0.00 C ATOM 197 C GLY A 14 6.611 9.533 -1.152 1.00 0.00 C ATOM 198 O GLY A 14 6.641 10.668 -1.627 1.00 0.00 O ATOM 0 H GLY A 14 8.592 7.627 -0.410 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.785 9.480 0.992 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.280 9.868 0.164 1.00 0.00 H new ATOM 202 N ASP A 15 6.009 8.520 -1.783 1.00 0.00 N ATOM 203 CA ASP A 15 5.294 8.655 -3.042 1.00 0.00 C ATOM 204 C ASP A 15 4.167 7.637 -3.068 1.00 0.00 C ATOM 205 O ASP A 15 4.403 6.454 -2.807 1.00 0.00 O ATOM 206 CB ASP A 15 6.230 8.417 -4.235 1.00 0.00 C ATOM 207 CG ASP A 15 6.513 9.718 -4.969 1.00 0.00 C ATOM 208 OD1 ASP A 15 5.607 10.221 -5.666 1.00 0.00 O ATOM 209 OD2 ASP A 15 7.632 10.264 -4.825 1.00 0.00 O ATOM 0 H ASP A 15 6.009 7.567 -1.420 1.00 0.00 H new ATOM 0 HA ASP A 15 4.898 9.667 -3.121 1.00 0.00 H new ATOM 0 HB2 ASP A 15 7.166 7.980 -3.887 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.778 7.699 -4.920 1.00 0.00 H new ATOM 214 N SER A 16 2.951 8.071 -3.398 1.00 0.00 N ATOM 215 CA SER A 16 1.774 7.209 -3.335 1.00 0.00 C ATOM 216 C SER A 16 1.818 6.109 -4.400 1.00 0.00 C ATOM 217 O SER A 16 1.306 5.014 -4.180 1.00 0.00 O ATOM 218 CB SER A 16 0.512 8.074 -3.433 1.00 0.00 C ATOM 219 OG SER A 16 0.481 8.835 -4.630 1.00 0.00 O ATOM 0 H SER A 16 2.756 9.021 -3.714 1.00 0.00 H new ATOM 0 HA SER A 16 1.760 6.688 -2.378 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.370 7.435 -3.387 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.465 8.745 -2.575 1.00 0.00 H new ATOM 0 HG SER A 16 -0.312 8.592 -5.152 1.00 0.00 H new ATOM 225 N ASN A 17 2.449 6.398 -5.541 1.00 0.00 N ATOM 226 CA ASN A 17 2.725 5.492 -6.646 1.00 0.00 C ATOM 227 C ASN A 17 3.667 4.416 -6.160 1.00 0.00 C ATOM 228 O ASN A 17 3.302 3.245 -6.221 1.00 0.00 O ATOM 229 CB ASN A 17 3.337 6.236 -7.848 1.00 0.00 C ATOM 230 CG ASN A 17 4.355 7.302 -7.462 1.00 0.00 C ATOM 231 OD1 ASN A 17 5.539 7.009 -7.358 1.00 0.00 O ATOM 232 ND2 ASN A 17 3.901 8.495 -7.124 1.00 0.00 N ATOM 0 H ASN A 17 2.803 7.337 -5.724 1.00 0.00 H new ATOM 0 HA ASN A 17 1.788 5.049 -6.985 1.00 0.00 H new ATOM 0 HB2 ASN A 17 3.817 5.511 -8.506 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.535 6.703 -8.420 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.543 9.202 -6.765 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.909 8.710 -7.222 1.00 0.00 H new ATOM 239 N THR A 18 4.860 4.779 -5.692 1.00 0.00 N ATOM 240 CA THR A 18 5.842 3.804 -5.273 1.00 0.00 C ATOM 241 C THR A 18 5.303 2.983 -4.088 1.00 0.00 C ATOM 242 O THR A 18 5.542 1.775 -4.045 1.00 0.00 O ATOM 243 CB THR A 18 7.163 4.533 -4.991 1.00 0.00 C ATOM 244 OG1 THR A 18 7.664 5.157 -6.158 1.00 0.00 O ATOM 245 CG2 THR A 18 8.283 3.606 -4.517 1.00 0.00 C ATOM 0 H THR A 18 5.163 5.748 -5.597 1.00 0.00 H new ATOM 0 HA THR A 18 6.042 3.075 -6.059 1.00 0.00 H new ATOM 0 HB THR A 18 6.910 5.249 -4.209 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.989 5.770 -6.517 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.186 4.189 -4.337 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.980 3.112 -3.594 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.482 2.855 -5.282 1.00 0.00 H new ATOM 253 N ALA A 19 4.530 3.592 -3.176 1.00 0.00 N ATOM 254 CA ALA A 19 3.848 2.894 -2.094 1.00 0.00 C ATOM 255 C ALA A 19 2.881 1.849 -2.660 1.00 0.00 C ATOM 256 O ALA A 19 3.148 0.660 -2.510 1.00 0.00 O ATOM 257 CB ALA A 19 3.143 3.889 -1.166 1.00 0.00 C ATOM 0 H ALA A 19 4.364 4.598 -3.176 1.00 0.00 H new ATOM 0 HA ALA A 19 4.587 2.364 -1.493 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.640 3.346 -0.365 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.878 4.570 -0.737 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.408 4.459 -1.735 1.00 0.00 H new ATOM 263 N TRP A 20 1.806 2.267 -3.344 1.00 0.00 N ATOM 264 CA TRP A 20 0.796 1.382 -3.935 1.00 0.00 C ATOM 265 C TRP A 20 1.449 0.275 -4.759 1.00 0.00 C ATOM 266 O TRP A 20 1.136 -0.905 -4.607 1.00 0.00 O ATOM 267 CB TRP A 20 -0.156 2.202 -4.820 1.00 0.00 C ATOM 268 CG TRP A 20 -1.176 1.418 -5.597 1.00 0.00 C ATOM 269 CD1 TRP A 20 -0.984 0.842 -6.807 1.00 0.00 C ATOM 270 CD2 TRP A 20 -2.561 1.131 -5.249 1.00 0.00 C ATOM 271 NE1 TRP A 20 -2.149 0.226 -7.221 1.00 0.00 N ATOM 272 CE2 TRP A 20 -3.167 0.397 -6.308 1.00 0.00 C ATOM 273 CE3 TRP A 20 -3.369 1.430 -4.137 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -4.521 0.020 -6.272 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -4.734 1.089 -4.096 1.00 0.00 C ATOM 276 CH2 TRP A 20 -5.310 0.387 -5.169 1.00 0.00 C ATOM 0 H TRP A 20 1.612 3.255 -3.505 1.00 0.00 H new ATOM 0 HA TRP A 20 0.233 0.915 -3.127 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.682 2.917 -4.187 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.442 2.779 -5.525 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -0.059 0.861 -7.365 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -2.244 -0.292 -8.095 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -2.929 1.936 -3.290 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -4.951 -0.547 -7.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -5.336 1.366 -3.243 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -6.359 0.130 -5.146 1.00 0.00 H new ATOM 287 N THR A 21 2.371 0.649 -5.641 1.00 0.00 N ATOM 288 CA THR A 21 3.073 -0.284 -6.489 1.00 0.00 C ATOM 289 C THR A 21 3.780 -1.321 -5.613 1.00 0.00 C ATOM 290 O THR A 21 3.523 -2.508 -5.800 1.00 0.00 O ATOM 291 CB THR A 21 3.997 0.475 -7.446 1.00 0.00 C ATOM 292 OG1 THR A 21 3.265 1.436 -8.189 1.00 0.00 O ATOM 293 CG2 THR A 21 4.584 -0.483 -8.464 1.00 0.00 C ATOM 0 H THR A 21 2.648 1.620 -5.782 1.00 0.00 H new ATOM 0 HA THR A 21 2.384 -0.837 -7.127 1.00 0.00 H new ATOM 0 HB THR A 21 4.771 0.950 -6.843 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.262 2.289 -7.707 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.240 0.063 -9.142 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.156 -1.255 -7.949 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.779 -0.947 -9.034 1.00 0.00 H new ATOM 301 N THR A 22 4.573 -0.919 -4.613 1.00 0.00 N ATOM 302 CA THR A 22 5.177 -1.853 -3.665 1.00 0.00 C ATOM 303 C THR A 22 4.110 -2.744 -3.027 1.00 0.00 C ATOM 304 O THR A 22 4.269 -3.959 -3.038 1.00 0.00 O ATOM 305 CB THR A 22 6.035 -1.108 -2.630 1.00 0.00 C ATOM 306 OG1 THR A 22 7.021 -0.331 -3.293 1.00 0.00 O ATOM 307 CG2 THR A 22 6.753 -2.080 -1.695 1.00 0.00 C ATOM 0 H THR A 22 4.811 0.058 -4.441 1.00 0.00 H new ATOM 0 HA THR A 22 5.853 -2.515 -4.206 1.00 0.00 H new ATOM 0 HB THR A 22 5.366 -0.475 -2.047 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.611 0.486 -3.646 1.00 0.00 H new ATOM 0 HG21 THR A 22 7.350 -1.519 -0.976 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.018 -2.684 -1.163 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.404 -2.732 -2.278 1.00 0.00 H new ATOM 315 N CYS A 23 2.996 -2.182 -2.552 1.00 0.00 N ATOM 316 CA CYS A 23 1.931 -2.962 -1.939 1.00 0.00 C ATOM 317 C CYS A 23 1.274 -3.971 -2.897 1.00 0.00 C ATOM 318 O CYS A 23 0.614 -4.899 -2.436 1.00 0.00 O ATOM 319 CB CYS A 23 0.831 -2.052 -1.391 1.00 0.00 C ATOM 320 SG CYS A 23 1.162 -0.579 -0.371 1.00 0.00 S ATOM 0 H CYS A 23 2.812 -1.179 -2.583 1.00 0.00 H new ATOM 0 HA CYS A 23 2.416 -3.518 -1.137 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.260 -1.707 -2.253 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.169 -2.689 -0.805 1.00 0.00 H new ATOM 325 N THR A 24 1.438 -3.817 -4.212 1.00 0.00 N ATOM 326 CA THR A 24 0.826 -4.671 -5.227 1.00 0.00 C ATOM 327 C THR A 24 1.872 -5.463 -6.029 1.00 0.00 C ATOM 328 O THR A 24 1.539 -6.020 -7.082 1.00 0.00 O ATOM 329 CB THR A 24 -0.131 -3.851 -6.117 1.00 0.00 C ATOM 330 OG1 THR A 24 0.577 -2.840 -6.816 1.00 0.00 O ATOM 331 CG2 THR A 24 -1.262 -3.144 -5.360 1.00 0.00 C ATOM 0 H THR A 24 2.015 -3.076 -4.609 1.00 0.00 H new ATOM 0 HA THR A 24 0.225 -5.426 -4.720 1.00 0.00 H new ATOM 0 HB THR A 24 -0.572 -4.592 -6.784 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.826 -2.125 -6.194 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.883 -2.593 -6.066 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.871 -3.884 -4.841 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.836 -2.451 -4.634 1.00 0.00 H new ATOM 339 N THR A 25 3.126 -5.518 -5.562 1.00 0.00 N ATOM 340 CA THR A 25 4.203 -6.251 -6.214 1.00 0.00 C ATOM 341 C THR A 25 5.066 -6.959 -5.150 1.00 0.00 C ATOM 342 O THR A 25 5.062 -6.562 -3.984 1.00 0.00 O ATOM 343 CB THR A 25 5.031 -5.285 -7.091 1.00 0.00 C ATOM 344 OG1 THR A 25 5.528 -4.205 -6.335 1.00 0.00 O ATOM 345 CG2 THR A 25 4.266 -4.654 -8.266 1.00 0.00 C ATOM 0 H THR A 25 3.419 -5.045 -4.707 1.00 0.00 H new ATOM 0 HA THR A 25 3.794 -7.020 -6.869 1.00 0.00 H new ATOM 0 HB THR A 25 5.820 -5.925 -7.485 1.00 0.00 H new ATOM 0 HG1 THR A 25 4.849 -3.500 -6.287 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.932 -3.993 -8.821 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.902 -5.440 -8.927 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.421 -4.081 -7.884 1.00 0.00 H new ATOM 353 N PRO A 26 5.825 -8.010 -5.503 1.00 0.00 N ATOM 354 CA PRO A 26 6.648 -8.728 -4.539 1.00 0.00 C ATOM 355 C PRO A 26 7.793 -7.859 -3.999 1.00 0.00 C ATOM 356 O PRO A 26 8.762 -7.563 -4.702 1.00 0.00 O ATOM 357 CB PRO A 26 7.145 -9.980 -5.255 1.00 0.00 C ATOM 358 CG PRO A 26 7.052 -9.624 -6.737 1.00 0.00 C ATOM 359 CD PRO A 26 5.861 -8.670 -6.799 1.00 0.00 C ATOM 0 HA PRO A 26 6.073 -8.998 -3.654 1.00 0.00 H new ATOM 0 HB2 PRO A 26 8.168 -10.224 -4.967 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.530 -10.847 -5.014 1.00 0.00 H new ATOM 0 HG2 PRO A 26 7.966 -9.149 -7.094 1.00 0.00 H new ATOM 0 HG3 PRO A 26 6.891 -10.509 -7.353 1.00 0.00 H new ATOM 0 HD2 PRO A 26 5.979 -7.946 -7.605 1.00 0.00 H new ATOM 0 HD3 PRO A 26 4.934 -9.211 -6.990 1.00 0.00 H new ATOM 367 N GLY A 27 7.709 -7.493 -2.721 1.00 0.00 N ATOM 368 CA GLY A 27 8.756 -6.844 -1.945 1.00 0.00 C ATOM 369 C GLY A 27 8.496 -7.084 -0.463 1.00 0.00 C ATOM 370 O GLY A 27 7.570 -7.811 -0.092 1.00 0.00 O ATOM 0 H GLY A 27 6.863 -7.651 -2.173 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.732 -7.240 -2.225 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.773 -5.775 -2.156 1.00 0.00 H new ATOM 374 N GLN A 28 9.290 -6.436 0.394 1.00 0.00 N ATOM 375 CA GLN A 28 9.256 -6.532 1.858 1.00 0.00 C ATOM 376 C GLN A 28 7.848 -6.412 2.458 1.00 0.00 C ATOM 377 O GLN A 28 7.564 -6.977 3.519 1.00 0.00 O ATOM 378 CB GLN A 28 10.189 -5.445 2.433 1.00 0.00 C ATOM 379 CG GLN A 28 9.831 -4.005 2.014 1.00 0.00 C ATOM 380 CD GLN A 28 10.995 -3.050 2.264 1.00 0.00 C ATOM 381 OE1 GLN A 28 11.107 -2.467 3.341 1.00 0.00 O ATOM 382 NE2 GLN A 28 11.832 -2.828 1.264 1.00 0.00 N ATOM 0 H GLN A 28 10.014 -5.795 0.068 1.00 0.00 H new ATOM 0 HA GLN A 28 9.597 -7.530 2.134 1.00 0.00 H new ATOM 0 HB2 GLN A 28 10.171 -5.508 3.521 1.00 0.00 H new ATOM 0 HB3 GLN A 28 11.211 -5.658 2.118 1.00 0.00 H new ATOM 0 HG2 GLN A 28 9.563 -3.987 0.958 1.00 0.00 H new ATOM 0 HG3 GLN A 28 8.956 -3.669 2.570 1.00 0.00 H new ATOM 0 HE21 GLN A 28 11.716 -3.326 0.381 1.00 0.00 H new ATOM 0 HE22 GLN A 28 12.594 -2.159 1.376 1.00 0.00 H new ATOM 391 N THR A 29 6.974 -5.658 1.791 1.00 0.00 N ATOM 392 CA THR A 29 5.609 -5.392 2.183 1.00 0.00 C ATOM 393 C THR A 29 4.826 -5.266 0.868 1.00 0.00 C ATOM 394 O THR A 29 4.734 -4.181 0.309 1.00 0.00 O ATOM 395 CB THR A 29 5.559 -4.141 3.093 1.00 0.00 C ATOM 396 OG1 THR A 29 6.215 -3.018 2.534 1.00 0.00 O ATOM 397 CG2 THR A 29 6.234 -4.323 4.450 1.00 0.00 C ATOM 0 H THR A 29 7.223 -5.196 0.916 1.00 0.00 H new ATOM 0 HA THR A 29 5.159 -6.181 2.786 1.00 0.00 H new ATOM 0 HB THR A 29 4.485 -3.987 3.200 1.00 0.00 H new ATOM 0 HG1 THR A 29 5.981 -2.941 1.585 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.153 -3.400 5.023 1.00 0.00 H new ATOM 0 HG22 THR A 29 5.746 -5.132 4.994 1.00 0.00 H new ATOM 0 HG23 THR A 29 7.286 -4.568 4.303 1.00 0.00 H new ATOM 405 N CYS A 30 4.339 -6.386 0.337 1.00 0.00 N ATOM 406 CA CYS A 30 3.332 -6.443 -0.714 1.00 0.00 C ATOM 407 C CYS A 30 1.987 -6.197 -0.038 1.00 0.00 C ATOM 408 O CYS A 30 1.862 -5.195 0.645 1.00 0.00 O ATOM 409 CB CYS A 30 3.436 -7.750 -1.508 1.00 0.00 C ATOM 410 SG CYS A 30 2.357 -7.791 -2.968 1.00 0.00 S ATOM 0 H CYS A 30 4.648 -7.310 0.639 1.00 0.00 H new ATOM 0 HA CYS A 30 3.476 -5.676 -1.475 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.469 -7.894 -1.824 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.184 -8.585 -0.855 1.00 0.00 H new ATOM 0 HG CYS A 30 1.390 -8.636 -2.769 1.00 0.00 H new ATOM 415 N TYR A 31 1.005 -7.079 -0.170 1.00 0.00 N ATOM 416 CA TYR A 31 -0.290 -7.070 0.503 1.00 0.00 C ATOM 417 C TYR A 31 -0.294 -6.316 1.851 1.00 0.00 C ATOM 418 O TYR A 31 -1.050 -5.371 2.045 1.00 0.00 O ATOM 419 CB TYR A 31 -0.712 -8.540 0.636 1.00 0.00 C ATOM 420 CG TYR A 31 -2.115 -8.728 1.148 1.00 0.00 C ATOM 421 CD1 TYR A 31 -2.353 -8.682 2.530 1.00 0.00 C ATOM 422 CD2 TYR A 31 -3.189 -8.840 0.245 1.00 0.00 C ATOM 423 CE1 TYR A 31 -3.663 -8.753 3.018 1.00 0.00 C ATOM 424 CE2 TYR A 31 -4.507 -8.877 0.725 1.00 0.00 C ATOM 425 CZ TYR A 31 -4.751 -8.838 2.115 1.00 0.00 C ATOM 426 OH TYR A 31 -6.040 -8.811 2.557 1.00 0.00 O ATOM 0 H TYR A 31 1.098 -7.879 -0.796 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.013 -6.507 -0.087 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.623 -9.023 -0.337 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.020 -9.047 1.308 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.525 -8.592 3.218 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.999 -8.897 -0.817 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.844 -8.743 4.083 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.333 -8.935 0.032 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.649 -8.879 1.793 1.00 0.00 H new ATOM 436 N THR A 32 0.594 -6.640 2.795 1.00 0.00 N ATOM 437 CA THR A 32 0.571 -5.959 4.098 1.00 0.00 C ATOM 438 C THR A 32 0.831 -4.433 4.019 1.00 0.00 C ATOM 439 O THR A 32 0.307 -3.683 4.843 1.00 0.00 O ATOM 440 CB THR A 32 1.516 -6.646 5.095 1.00 0.00 C ATOM 441 OG1 THR A 32 1.271 -8.038 5.175 1.00 0.00 O ATOM 442 CG2 THR A 32 1.271 -6.097 6.498 1.00 0.00 C ATOM 0 H THR A 32 1.320 -7.349 2.690 1.00 0.00 H new ATOM 0 HA THR A 32 -0.450 -6.054 4.466 1.00 0.00 H new ATOM 0 HB THR A 32 2.531 -6.457 4.746 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.891 -8.443 5.817 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.943 -6.587 7.203 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.457 -5.023 6.506 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.238 -6.289 6.789 1.00 0.00 H new ATOM 450 N CYS A 33 1.585 -3.940 3.034 1.00 0.00 N ATOM 451 CA CYS A 33 1.764 -2.516 2.754 1.00 0.00 C ATOM 452 C CYS A 33 0.410 -1.846 2.520 1.00 0.00 C ATOM 453 O CYS A 33 0.211 -0.768 3.064 1.00 0.00 O ATOM 454 CB CYS A 33 2.757 -2.341 1.591 1.00 0.00 C ATOM 455 SG CYS A 33 2.919 -0.827 0.623 1.00 0.00 S ATOM 0 H CYS A 33 2.103 -4.539 2.391 1.00 0.00 H new ATOM 0 HA CYS A 33 2.200 -2.009 3.615 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.746 -2.548 2.001 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.535 -3.136 0.879 1.00 0.00 H new ATOM 460 N CYS A 34 -0.563 -2.481 1.851 1.00 0.00 N ATOM 461 CA CYS A 34 -1.921 -1.938 1.718 1.00 0.00 C ATOM 462 C CYS A 34 -2.488 -1.539 3.089 1.00 0.00 C ATOM 463 O CYS A 34 -3.107 -0.488 3.243 1.00 0.00 O ATOM 464 CB CYS A 34 -2.824 -2.984 1.101 1.00 0.00 C ATOM 465 SG CYS A 34 -2.399 -3.530 -0.569 1.00 0.00 S ATOM 0 H CYS A 34 -0.431 -3.381 1.389 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.876 -1.053 1.083 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.832 -3.857 1.754 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.840 -2.590 1.083 1.00 0.00 H new ATOM 470 N SER A 35 -2.215 -2.379 4.088 1.00 0.00 N ATOM 471 CA SER A 35 -2.659 -2.296 5.469 1.00 0.00 C ATOM 472 C SER A 35 -1.736 -1.451 6.352 1.00 0.00 C ATOM 473 O SER A 35 -1.984 -1.341 7.552 1.00 0.00 O ATOM 474 CB SER A 35 -2.763 -3.724 6.034 1.00 0.00 C ATOM 475 OG SER A 35 -4.084 -4.227 5.928 1.00 0.00 O ATOM 0 H SER A 35 -1.630 -3.200 3.933 1.00 0.00 H new ATOM 0 HA SER A 35 -3.628 -1.797 5.477 1.00 0.00 H new ATOM 0 HB2 SER A 35 -2.078 -4.380 5.497 1.00 0.00 H new ATOM 0 HB3 SER A 35 -2.454 -3.727 7.079 1.00 0.00 H new ATOM 0 HG SER A 35 -4.118 -5.136 6.293 1.00 0.00 H new ATOM 481 N SER A 36 -0.635 -0.908 5.839 1.00 0.00 N ATOM 482 CA SER A 36 0.370 -0.206 6.631 1.00 0.00 C ATOM 483 C SER A 36 1.049 0.858 5.765 1.00 0.00 C ATOM 484 O SER A 36 2.270 1.006 5.785 1.00 0.00 O ATOM 485 CB SER A 36 1.347 -1.231 7.218 1.00 0.00 C ATOM 486 OG SER A 36 0.654 -2.209 7.984 1.00 0.00 O ATOM 0 H SER A 36 -0.413 -0.944 4.844 1.00 0.00 H new ATOM 0 HA SER A 36 -0.084 0.320 7.471 1.00 0.00 H new ATOM 0 HB2 SER A 36 1.898 -1.717 6.413 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.080 -0.724 7.845 1.00 0.00 H new ATOM 0 HG SER A 36 1.296 -2.854 8.348 1.00 0.00 H new ATOM 492 N CYS A 37 0.239 1.564 4.977 1.00 0.00 N ATOM 493 CA CYS A 37 0.624 2.686 4.140 1.00 0.00 C ATOM 494 C CYS A 37 -0.560 3.625 3.933 1.00 0.00 C ATOM 495 O CYS A 37 -0.326 4.828 3.836 1.00 0.00 O ATOM 496 CB CYS A 37 1.163 2.216 2.782 1.00 0.00 C ATOM 497 SG CYS A 37 2.927 1.777 2.801 1.00 0.00 S ATOM 0 H CYS A 37 -0.756 1.352 4.906 1.00 0.00 H new ATOM 0 HA CYS A 37 1.422 3.222 4.653 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.587 1.351 2.453 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.003 3.004 2.046 1.00 0.00 H new ATOM 502 N PHE A 38 -1.799 3.129 3.832 1.00 0.00 N ATOM 503 CA PHE A 38 -2.981 3.922 3.474 1.00 0.00 C ATOM 504 C PHE A 38 -4.039 3.842 4.580 1.00 0.00 C ATOM 505 O PHE A 38 -4.015 2.908 5.390 1.00 0.00 O ATOM 506 CB PHE A 38 -3.547 3.405 2.133 1.00 0.00 C ATOM 507 CG PHE A 38 -2.846 3.776 0.824 1.00 0.00 C ATOM 508 CD1 PHE A 38 -1.551 4.329 0.752 1.00 0.00 C ATOM 509 CD2 PHE A 38 -3.535 3.566 -0.381 1.00 0.00 C ATOM 510 CE1 PHE A 38 -0.956 4.654 -0.477 1.00 0.00 C ATOM 511 CE2 PHE A 38 -2.974 3.953 -1.604 1.00 0.00 C ATOM 512 CZ PHE A 38 -1.677 4.484 -1.664 1.00 0.00 C ATOM 0 H PHE A 38 -2.012 2.146 4.000 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.697 4.969 3.364 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.578 2.317 2.190 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -4.579 3.750 2.060 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -1.003 4.507 1.666 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -4.509 3.100 -0.364 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.055 5.034 -0.506 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.547 3.841 -2.513 1.00 0.00 H new ATOM 0 HZ PHE A 38 -1.241 4.758 -2.613 1.00 0.00 H new ATOM 522 N ASP A 39 -4.999 4.779 4.583 1.00 0.00 N ATOM 523 CA ASP A 39 -6.233 4.629 5.372 1.00 0.00 C ATOM 524 C ASP A 39 -6.977 3.405 4.886 1.00 0.00 C ATOM 525 O ASP A 39 -6.787 2.970 3.752 1.00 0.00 O ATOM 526 CB ASP A 39 -7.262 5.762 5.202 1.00 0.00 C ATOM 527 CG ASP A 39 -6.877 7.108 5.798 1.00 0.00 C ATOM 528 OD1 ASP A 39 -6.601 7.157 7.015 1.00 0.00 O ATOM 529 OD2 ASP A 39 -6.995 8.142 5.105 1.00 0.00 O ATOM 0 H ASP A 39 -4.946 5.647 4.050 1.00 0.00 H new ATOM 0 HA ASP A 39 -5.889 4.599 6.406 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -7.449 5.899 4.137 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.202 5.443 5.653 1.00 0.00 H new ATOM 534 N VAL A 40 -7.961 2.972 5.668 1.00 0.00 N ATOM 535 CA VAL A 40 -8.934 1.963 5.317 1.00 0.00 C ATOM 536 C VAL A 40 -9.465 2.082 3.876 1.00 0.00 C ATOM 537 O VAL A 40 -9.549 1.080 3.165 1.00 0.00 O ATOM 538 CB VAL A 40 -10.035 1.956 6.391 1.00 0.00 C ATOM 539 CG1 VAL A 40 -10.846 3.264 6.458 1.00 0.00 C ATOM 540 CG2 VAL A 40 -10.953 0.772 6.135 1.00 0.00 C ATOM 0 H VAL A 40 -8.102 3.339 6.609 1.00 0.00 H new ATOM 0 HA VAL A 40 -8.445 0.989 5.310 1.00 0.00 H new ATOM 0 HB VAL A 40 -9.546 1.868 7.361 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -11.603 3.183 7.238 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -10.178 4.095 6.685 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -11.332 3.441 5.498 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -11.740 0.752 6.889 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -11.400 0.866 5.145 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -10.378 -0.152 6.187 1.00 0.00 H new ATOM 550 N VAL A 41 -9.804 3.293 3.420 1.00 0.00 N ATOM 551 CA VAL A 41 -10.449 3.490 2.129 1.00 0.00 C ATOM 552 C VAL A 41 -9.505 3.087 0.991 1.00 0.00 C ATOM 553 O VAL A 41 -9.970 2.628 -0.054 1.00 0.00 O ATOM 554 CB VAL A 41 -10.924 4.956 1.983 1.00 0.00 C ATOM 555 CG1 VAL A 41 -11.937 5.086 0.836 1.00 0.00 C ATOM 556 CG2 VAL A 41 -11.598 5.498 3.257 1.00 0.00 C ATOM 0 H VAL A 41 -9.638 4.156 3.937 1.00 0.00 H new ATOM 0 HA VAL A 41 -11.328 2.848 2.071 1.00 0.00 H new ATOM 0 HB VAL A 41 -10.024 5.537 1.784 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -12.258 6.124 0.750 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -11.471 4.772 -0.098 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -12.801 4.454 1.041 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -11.909 6.530 3.093 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -12.470 4.889 3.494 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -10.892 5.459 4.087 1.00 0.00 H new ATOM 566 N GLY A 42 -8.193 3.207 1.207 1.00 0.00 N ATOM 567 CA GLY A 42 -7.183 2.833 0.243 1.00 0.00 C ATOM 568 C GLY A 42 -6.581 1.468 0.533 1.00 0.00 C ATOM 569 O GLY A 42 -6.206 0.789 -0.417 1.00 0.00 O ATOM 0 H GLY A 42 -7.807 3.575 2.076 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.621 2.829 -0.755 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.392 3.583 0.241 1.00 0.00 H new ATOM 573 N GLU A 43 -6.534 1.042 1.797 1.00 0.00 N ATOM 574 CA GLU A 43 -6.209 -0.313 2.215 1.00 0.00 C ATOM 575 C GLU A 43 -7.100 -1.261 1.448 1.00 0.00 C ATOM 576 O GLU A 43 -6.583 -2.105 0.726 1.00 0.00 O ATOM 577 CB GLU A 43 -6.387 -0.475 3.737 1.00 0.00 C ATOM 578 CG GLU A 43 -6.274 -1.919 4.269 1.00 0.00 C ATOM 579 CD GLU A 43 -7.642 -2.621 4.464 1.00 0.00 C ATOM 580 OE1 GLU A 43 -8.289 -2.379 5.513 1.00 0.00 O ATOM 581 OE2 GLU A 43 -8.075 -3.404 3.590 1.00 0.00 O ATOM 0 H GLU A 43 -6.730 1.660 2.584 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.164 -0.536 1.998 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.639 0.138 4.240 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.364 -0.079 4.015 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.670 -2.506 3.576 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.744 -1.905 5.221 1.00 0.00 H new ATOM 588 N GLN A 44 -8.418 -1.081 1.527 1.00 0.00 N ATOM 589 CA GLN A 44 -9.339 -2.054 0.987 1.00 0.00 C ATOM 590 C GLN A 44 -9.250 -2.079 -0.525 1.00 0.00 C ATOM 591 O GLN A 44 -9.372 -3.149 -1.123 1.00 0.00 O ATOM 592 CB GLN A 44 -10.753 -1.786 1.505 1.00 0.00 C ATOM 593 CG GLN A 44 -11.513 -0.577 0.945 1.00 0.00 C ATOM 594 CD GLN A 44 -12.768 -0.311 1.779 1.00 0.00 C ATOM 595 OE1 GLN A 44 -13.353 -1.219 2.371 1.00 0.00 O ATOM 596 NE2 GLN A 44 -13.194 0.940 1.857 1.00 0.00 N ATOM 0 H GLN A 44 -8.861 -0.271 1.960 1.00 0.00 H new ATOM 0 HA GLN A 44 -9.065 -3.052 1.330 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -11.353 -2.675 1.311 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -10.695 -1.671 2.587 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -10.869 0.302 0.953 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -11.789 -0.761 -0.093 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -12.698 1.680 1.360 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -14.019 1.164 2.414 1.00 0.00 H new ATOM 605 N ALA A 45 -9.010 -0.914 -1.139 1.00 0.00 N ATOM 606 CA ALA A 45 -8.818 -0.815 -2.569 1.00 0.00 C ATOM 607 C ALA A 45 -7.485 -1.432 -3.003 1.00 0.00 C ATOM 608 O ALA A 45 -7.367 -1.897 -4.135 1.00 0.00 O ATOM 609 CB ALA A 45 -8.884 0.651 -3.015 1.00 0.00 C ATOM 0 H ALA A 45 -8.946 -0.022 -0.649 1.00 0.00 H new ATOM 0 HA ALA A 45 -9.621 -1.375 -3.048 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -8.738 0.710 -4.094 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -9.858 1.066 -2.758 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -8.103 1.220 -2.511 1.00 0.00 H new ATOM 615 N CYS A 46 -6.485 -1.438 -2.129 1.00 0.00 N ATOM 616 CA CYS A 46 -5.180 -2.006 -2.384 1.00 0.00 C ATOM 617 C CYS A 46 -5.218 -3.509 -2.147 1.00 0.00 C ATOM 618 O CYS A 46 -4.863 -4.222 -3.071 1.00 0.00 O ATOM 619 CB CYS A 46 -4.150 -1.264 -1.531 1.00 0.00 C ATOM 620 SG CYS A 46 -2.443 -1.823 -1.668 1.00 0.00 S ATOM 0 H CYS A 46 -6.570 -1.033 -1.196 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.883 -1.878 -3.425 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -4.185 -0.207 -1.795 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -4.452 -1.342 -0.487 1.00 0.00 H new ATOM 625 N GLN A 47 -5.697 -4.033 -1.011 1.00 0.00 N ATOM 626 CA GLN A 47 -5.795 -5.474 -0.772 1.00 0.00 C ATOM 627 C GLN A 47 -6.542 -6.202 -1.896 1.00 0.00 C ATOM 628 O GLN A 47 -6.211 -7.336 -2.232 1.00 0.00 O ATOM 629 CB GLN A 47 -6.466 -5.797 0.575 1.00 0.00 C ATOM 630 CG GLN A 47 -5.832 -5.257 1.872 1.00 0.00 C ATOM 631 CD GLN A 47 -4.382 -5.655 2.134 1.00 0.00 C ATOM 632 OE1 GLN A 47 -3.661 -6.031 1.226 1.00 0.00 O ATOM 633 NE2 GLN A 47 -3.875 -5.523 3.354 1.00 0.00 N ATOM 0 H GLN A 47 -6.028 -3.465 -0.231 1.00 0.00 H new ATOM 0 HA GLN A 47 -4.766 -5.834 -0.747 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -7.490 -5.427 0.530 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -6.523 -6.882 0.663 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -5.890 -4.169 1.853 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -6.437 -5.594 2.714 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -4.469 -5.209 4.122 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -2.892 -5.735 3.523 1.00 0.00 H new ATOM 642 N MET A 48 -7.551 -5.575 -2.502 1.00 0.00 N ATOM 643 CA MET A 48 -8.290 -6.154 -3.628 1.00 0.00 C ATOM 644 C MET A 48 -7.510 -6.125 -4.950 1.00 0.00 C ATOM 645 O MET A 48 -7.885 -6.813 -5.899 1.00 0.00 O ATOM 646 CB MET A 48 -9.629 -5.434 -3.804 1.00 0.00 C ATOM 647 CG MET A 48 -9.494 -3.982 -4.245 1.00 0.00 C ATOM 648 SD MET A 48 -11.036 -3.151 -4.689 1.00 0.00 S ATOM 649 CE MET A 48 -10.923 -3.450 -6.466 1.00 0.00 C ATOM 0 H MET A 48 -7.880 -4.650 -2.227 1.00 0.00 H new ATOM 0 HA MET A 48 -8.453 -7.203 -3.381 1.00 0.00 H new ATOM 0 HB2 MET A 48 -10.227 -5.973 -4.539 1.00 0.00 H new ATOM 0 HB3 MET A 48 -10.176 -5.468 -2.862 1.00 0.00 H new ATOM 0 HG2 MET A 48 -9.018 -3.420 -3.441 1.00 0.00 H new ATOM 0 HG3 MET A 48 -8.822 -3.943 -5.102 1.00 0.00 H new ATOM 0 HE1 MET A 48 -11.790 -3.016 -6.964 1.00 0.00 H new ATOM 0 HE2 MET A 48 -10.014 -2.992 -6.855 1.00 0.00 H new ATOM 0 HE3 MET A 48 -10.897 -4.523 -6.653 1.00 0.00 H new ATOM 659 N SER A 49 -6.463 -5.311 -5.040 1.00 0.00 N ATOM 660 CA SER A 49 -5.614 -5.122 -6.211 1.00 0.00 C ATOM 661 C SER A 49 -4.238 -5.777 -6.012 1.00 0.00 C ATOM 662 O SER A 49 -3.542 -6.041 -6.992 1.00 0.00 O ATOM 663 CB SER A 49 -5.507 -3.617 -6.512 1.00 0.00 C ATOM 664 OG SER A 49 -5.671 -3.307 -7.886 1.00 0.00 O ATOM 0 H SER A 49 -6.168 -4.733 -4.253 1.00 0.00 H new ATOM 0 HA SER A 49 -6.062 -5.616 -7.073 1.00 0.00 H new ATOM 0 HB2 SER A 49 -6.261 -3.083 -5.934 1.00 0.00 H new ATOM 0 HB3 SER A 49 -4.534 -3.255 -6.179 1.00 0.00 H new ATOM 0 HG SER A 49 -5.595 -2.338 -8.014 1.00 0.00 H new ATOM 670 N ALA A 50 -3.841 -6.051 -4.769 1.00 0.00 N ATOM 671 CA ALA A 50 -2.566 -6.616 -4.378 1.00 0.00 C ATOM 672 C ALA A 50 -2.495 -8.058 -4.859 1.00 0.00 C ATOM 673 O ALA A 50 -3.480 -8.794 -4.769 1.00 0.00 O ATOM 674 CB ALA A 50 -2.415 -6.480 -2.857 1.00 0.00 C ATOM 0 H ALA A 50 -4.443 -5.870 -3.966 1.00 0.00 H new ATOM 0 HA ALA A 50 -1.733 -6.085 -4.837 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -1.459 -6.902 -2.547 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.454 -5.426 -2.580 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.225 -7.015 -2.362 1.00 0.00 H new ATOM 680 N GLN A 51 -1.350 -8.438 -5.420 1.00 0.00 N ATOM 681 CA GLN A 51 -1.046 -9.696 -6.068 1.00 0.00 C ATOM 682 C GLN A 51 0.481 -9.761 -5.976 1.00 0.00 C ATOM 683 O GLN A 51 1.158 -8.761 -6.219 1.00 0.00 O ATOM 684 CB GLN A 51 -1.542 -9.700 -7.529 1.00 0.00 C ATOM 685 CG GLN A 51 -3.073 -9.866 -7.638 1.00 0.00 C ATOM 686 CD GLN A 51 -3.565 -10.224 -9.039 1.00 0.00 C ATOM 687 OE1 GLN A 51 -2.936 -10.979 -9.772 1.00 0.00 O ATOM 688 NE2 GLN A 51 -4.721 -9.737 -9.450 1.00 0.00 N ATOM 0 H GLN A 51 -0.544 -7.812 -5.430 1.00 0.00 H new ATOM 0 HA GLN A 51 -1.533 -10.557 -5.609 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -1.246 -8.768 -8.011 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -1.053 -10.509 -8.072 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -3.394 -10.642 -6.943 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -3.551 -8.939 -7.323 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -5.252 -9.108 -8.848 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -5.083 -9.990 -10.370 1.00 0.00 H new ATOM 697 N CYS A 52 0.990 -10.875 -5.469 1.00 0.00 N ATOM 698 CA CYS A 52 2.306 -10.981 -4.855 1.00 0.00 C ATOM 699 C CYS A 52 3.036 -12.170 -5.446 1.00 0.00 C ATOM 700 O CYS A 52 2.425 -13.261 -5.503 1.00 0.00 O ATOM 701 CB CYS A 52 2.177 -11.174 -3.331 1.00 0.00 C ATOM 702 SG CYS A 52 0.635 -10.668 -2.512 1.00 0.00 S ATOM 0 H CYS A 52 0.481 -11.759 -5.474 1.00 0.00 H new ATOM 0 HA CYS A 52 2.861 -10.063 -5.049 1.00 0.00 H new ATOM 0 HB2 CYS A 52 2.332 -12.232 -3.118 1.00 0.00 H new ATOM 0 HB3 CYS A 52 2.995 -10.630 -2.859 1.00 0.00 H new ATOM 0 HG CYS A 52 0.720 -10.911 -1.238 1.00 0.00 H new TER 707 CYS A 52