USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 282 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 8 THR OG1 : rot 180:sc= -0.057 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.0615 USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= 0.296 K(o=0.3,f=-3.1!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 HIS : no HE2:sc= -10.8! C(o=-11!,f=-22!) USER MOD Single : A 22 ASN : amide:sc= -0.0165 X(o=-0.017,f=-0.021) USER MOD Single : A 23 THR OG1 : rot -170:sc= 0.133 USER MOD Single : A 24 SER OG : rot 180:sc= -0.228 USER MOD Single : A 27 LYS NZ :NH3+ -136:sc= -1.57 (180deg=-4.04!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -2.47! K(o=-2.5!,f=0.41) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -156:sc= 0.916 (180deg=0.111) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 1.395 0.394 0.258 1.00 20.00 N HETATM 2 CA PCA A 1 1.044 1.770 0.700 1.00 20.00 C HETATM 3 CB PCA A 1 1.685 1.895 2.075 1.00 20.00 C HETATM 4 CG PCA A 1 2.855 0.890 1.999 1.00 20.00 C HETATM 5 CD PCA A 1 2.377 -0.116 0.944 1.00 20.00 C HETATM 6 OE PCA A 1 2.858 -1.221 0.792 1.00 20.00 O HETATM 7 C PCA A 1 1.572 2.783 -0.319 1.00 20.00 C HETATM 8 O PCA A 1 0.886 3.094 -1.269 1.00 20.00 O HETATM 0 H2 PCA A 1 1.037 -0.295 0.950 1.00 20.00 H new HETATM 0 HA PCA A 1 -0.027 1.964 0.764 1.00 20.00 H new HETATM 0 HB2 PCA A 1 2.035 2.909 2.268 1.00 20.00 H new HETATM 0 HB3 PCA A 1 0.986 1.642 2.872 1.00 20.00 H new HETATM 0 HG2 PCA A 1 3.785 1.375 1.702 1.00 20.00 H new HETATM 0 HG3 PCA A 1 3.038 0.410 2.960 1.00 20.00 H new ATOM 15 N PHE A 2 2.766 3.264 -0.103 1.00 20.00 N ATOM 16 CA PHE A 2 3.353 4.259 -1.044 1.00 20.00 C ATOM 17 C PHE A 2 4.386 3.632 -1.984 1.00 20.00 C ATOM 18 O PHE A 2 5.104 2.724 -1.619 1.00 20.00 O ATOM 19 CB PHE A 2 4.021 5.353 -0.234 1.00 20.00 C ATOM 20 CG PHE A 2 3.143 5.667 0.977 1.00 20.00 C ATOM 21 CD1 PHE A 2 1.861 6.154 0.818 1.00 20.00 C ATOM 22 CD2 PHE A 2 3.632 5.458 2.251 1.00 20.00 C ATOM 23 CE1 PHE A 2 1.078 6.431 1.922 1.00 20.00 C ATOM 24 CE2 PHE A 2 2.853 5.730 3.355 1.00 20.00 C ATOM 25 CZ PHE A 2 1.575 6.218 3.192 1.00 20.00 C ATOM 0 H PHE A 2 3.361 3.010 0.686 1.00 20.00 H new ATOM 0 HA PHE A 2 2.547 4.657 -1.661 1.00 20.00 H new ATOM 0 HB2 PHE A 2 5.012 5.033 0.089 1.00 20.00 H new ATOM 0 HB3 PHE A 2 4.158 6.246 -0.844 1.00 20.00 H new ATOM 0 HD1 PHE A 2 1.468 6.319 -0.174 1.00 20.00 H new ATOM 0 HD2 PHE A 2 4.634 5.078 2.384 1.00 20.00 H new ATOM 0 HE1 PHE A 2 0.077 6.814 1.791 1.00 20.00 H new ATOM 0 HE2 PHE A 2 3.244 5.561 4.347 1.00 20.00 H new ATOM 0 HZ PHE A 2 0.964 6.433 4.056 1.00 20.00 H new ATOM 35 N THR A 3 4.422 4.146 -3.183 1.00 20.00 N ATOM 36 CA THR A 3 5.378 3.655 -4.216 1.00 20.00 C ATOM 37 C THR A 3 5.865 4.908 -4.941 1.00 20.00 C ATOM 38 O THR A 3 5.109 5.837 -5.144 1.00 20.00 O ATOM 39 CB THR A 3 4.665 2.706 -5.206 1.00 20.00 C ATOM 40 OG1 THR A 3 3.405 3.317 -5.437 1.00 20.00 O ATOM 41 CG2 THR A 3 4.359 1.326 -4.596 1.00 20.00 C ATOM 0 H THR A 3 3.815 4.903 -3.497 1.00 20.00 H new ATOM 0 HA THR A 3 6.200 3.093 -3.773 1.00 20.00 H new ATOM 0 HB THR A 3 5.293 2.557 -6.084 1.00 20.00 H new ATOM 0 HG1 THR A 3 2.886 2.771 -6.064 1.00 20.00 H new ATOM 0 HG21 THR A 3 3.858 0.703 -5.337 1.00 20.00 H new ATOM 0 HG22 THR A 3 5.290 0.849 -4.290 1.00 20.00 H new ATOM 0 HG23 THR A 3 3.712 1.448 -3.728 1.00 20.00 H new ATOM 49 N ASN A 4 7.114 4.907 -5.320 1.00 20.00 N ATOM 50 CA ASN A 4 7.665 6.099 -6.030 1.00 20.00 C ATOM 51 C ASN A 4 7.309 6.095 -7.515 1.00 20.00 C ATOM 52 O ASN A 4 7.994 6.678 -8.331 1.00 20.00 O ATOM 53 CB ASN A 4 9.187 6.108 -5.864 1.00 20.00 C ATOM 54 CG ASN A 4 9.783 4.882 -6.555 1.00 20.00 C ATOM 55 OD1 ASN A 4 9.561 3.756 -6.159 1.00 20.00 O ATOM 56 ND2 ASN A 4 10.550 5.054 -7.596 1.00 20.00 N ATOM 0 H ASN A 4 7.772 4.142 -5.171 1.00 20.00 H new ATOM 0 HA ASN A 4 7.224 6.995 -5.593 1.00 20.00 H new ATOM 0 HB2 ASN A 4 9.605 7.019 -6.293 1.00 20.00 H new ATOM 0 HB3 ASN A 4 9.448 6.105 -4.806 1.00 20.00 H new ATOM 0 HD21 ASN A 4 10.957 4.247 -8.069 1.00 20.00 H new ATOM 0 HD22 ASN A 4 10.743 5.996 -7.937 1.00 20.00 H new ATOM 63 N VAL A 5 6.231 5.431 -7.824 1.00 20.00 N ATOM 64 CA VAL A 5 5.768 5.346 -9.233 1.00 20.00 C ATOM 65 C VAL A 5 4.861 6.534 -9.569 1.00 20.00 C ATOM 66 O VAL A 5 3.843 6.694 -8.937 1.00 20.00 O ATOM 67 CB VAL A 5 5.009 4.016 -9.398 1.00 20.00 C ATOM 68 CG1 VAL A 5 4.407 3.907 -10.796 1.00 20.00 C ATOM 69 CG2 VAL A 5 5.956 2.836 -9.194 1.00 20.00 C ATOM 0 H VAL A 5 5.645 4.938 -7.150 1.00 20.00 H new ATOM 0 HA VAL A 5 6.617 5.380 -9.916 1.00 20.00 H new ATOM 0 HB VAL A 5 4.215 3.995 -8.652 1.00 20.00 H new ATOM 0 HG11 VAL A 5 3.876 2.960 -10.890 1.00 20.00 H new ATOM 0 HG12 VAL A 5 3.712 4.731 -10.958 1.00 20.00 H new ATOM 0 HG13 VAL A 5 5.203 3.952 -11.539 1.00 20.00 H new ATOM 0 HG21 VAL A 5 5.406 1.903 -9.314 1.00 20.00 H new ATOM 0 HG22 VAL A 5 6.758 2.881 -9.931 1.00 20.00 H new ATOM 0 HG23 VAL A 5 6.382 2.880 -8.192 1.00 20.00 H new ATOM 79 N SER A 6 5.207 7.355 -10.528 1.00 20.00 N ATOM 80 CA SER A 6 4.311 8.507 -10.854 1.00 20.00 C ATOM 81 C SER A 6 3.184 7.979 -11.741 1.00 20.00 C ATOM 82 O SER A 6 3.065 6.785 -11.921 1.00 20.00 O ATOM 83 CB SER A 6 5.116 9.567 -11.596 1.00 20.00 C ATOM 84 OG SER A 6 6.137 9.904 -10.668 1.00 20.00 O ATOM 0 H SER A 6 6.055 7.281 -11.090 1.00 20.00 H new ATOM 0 HA SER A 6 3.896 8.954 -9.951 1.00 20.00 H new ATOM 0 HB2 SER A 6 5.529 9.180 -12.528 1.00 20.00 H new ATOM 0 HB3 SER A 6 4.504 10.431 -11.853 1.00 20.00 H new ATOM 0 HG SER A 6 6.720 10.589 -11.057 1.00 20.00 H new ATOM 90 N CYS A 7 2.372 8.849 -12.276 1.00 20.00 N ATOM 91 CA CYS A 7 1.273 8.325 -13.150 1.00 20.00 C ATOM 92 C CYS A 7 0.739 9.411 -14.073 1.00 20.00 C ATOM 93 O CYS A 7 0.873 10.587 -13.800 1.00 20.00 O ATOM 94 CB CYS A 7 0.090 7.838 -12.334 1.00 20.00 C ATOM 95 SG CYS A 7 -0.936 9.150 -11.626 1.00 20.00 S ATOM 0 H CYS A 7 2.412 9.861 -12.156 1.00 20.00 H new ATOM 0 HA CYS A 7 1.712 7.505 -13.718 1.00 20.00 H new ATOM 0 HB2 CYS A 7 -0.536 7.209 -12.967 1.00 20.00 H new ATOM 0 HB3 CYS A 7 0.460 7.208 -11.525 1.00 20.00 H new ATOM 100 N THR A 8 0.139 8.975 -15.146 1.00 20.00 N ATOM 101 CA THR A 8 -0.431 9.937 -16.128 1.00 20.00 C ATOM 102 C THR A 8 -1.907 10.144 -15.771 1.00 20.00 C ATOM 103 O THR A 8 -2.453 11.214 -15.953 1.00 20.00 O ATOM 104 CB THR A 8 -0.299 9.355 -17.536 1.00 20.00 C ATOM 105 OG1 THR A 8 -1.005 8.125 -17.477 1.00 20.00 O ATOM 106 CG2 THR A 8 1.155 8.946 -17.820 1.00 20.00 C ATOM 0 H THR A 8 0.019 7.991 -15.385 1.00 20.00 H new ATOM 0 HA THR A 8 0.097 10.890 -16.098 1.00 20.00 H new ATOM 0 HB THR A 8 -0.645 10.074 -18.279 1.00 20.00 H new ATOM 0 HG1 THR A 8 -0.969 7.685 -18.352 1.00 20.00 H new ATOM 0 HG21 THR A 8 1.227 8.534 -18.827 1.00 20.00 H new ATOM 0 HG22 THR A 8 1.801 9.820 -17.738 1.00 20.00 H new ATOM 0 HG23 THR A 8 1.469 8.193 -17.097 1.00 20.00 H new ATOM 114 N THR A 9 -2.509 9.097 -15.266 1.00 20.00 N ATOM 115 CA THR A 9 -3.947 9.162 -14.875 1.00 20.00 C ATOM 116 C THR A 9 -4.250 8.271 -13.653 1.00 20.00 C ATOM 117 O THR A 9 -4.521 8.775 -12.581 1.00 20.00 O ATOM 118 CB THR A 9 -4.838 8.719 -16.073 1.00 20.00 C ATOM 119 OG1 THR A 9 -4.321 7.475 -16.519 1.00 20.00 O ATOM 120 CG2 THR A 9 -4.699 9.632 -17.299 1.00 20.00 C ATOM 0 H THR A 9 -2.061 8.194 -15.107 1.00 20.00 H new ATOM 0 HA THR A 9 -4.170 10.194 -14.603 1.00 20.00 H new ATOM 0 HB THR A 9 -5.872 8.716 -15.727 1.00 20.00 H new ATOM 0 HG1 THR A 9 -4.853 7.152 -17.276 1.00 20.00 H new ATOM 0 HG21 THR A 9 -5.345 9.269 -18.098 1.00 20.00 H new ATOM 0 HG22 THR A 9 -4.989 10.648 -17.031 1.00 20.00 H new ATOM 0 HG23 THR A 9 -3.664 9.628 -17.640 1.00 20.00 H new ATOM 128 N SER A 10 -4.196 6.976 -13.831 1.00 20.00 N ATOM 129 CA SER A 10 -4.484 6.033 -12.700 1.00 20.00 C ATOM 130 C SER A 10 -4.240 4.564 -13.100 1.00 20.00 C ATOM 131 O SER A 10 -3.950 3.719 -12.272 1.00 20.00 O ATOM 132 CB SER A 10 -5.943 6.181 -12.271 1.00 20.00 C ATOM 133 OG SER A 10 -6.669 5.897 -13.458 1.00 20.00 O ATOM 0 H SER A 10 -3.964 6.525 -14.716 1.00 20.00 H new ATOM 0 HA SER A 10 -3.809 6.287 -11.883 1.00 20.00 H new ATOM 0 HB2 SER A 10 -6.198 5.488 -11.469 1.00 20.00 H new ATOM 0 HB3 SER A 10 -6.153 7.185 -11.903 1.00 20.00 H new ATOM 0 HG SER A 10 -7.630 5.966 -13.278 1.00 20.00 H new ATOM 139 N LYS A 11 -4.376 4.304 -14.372 1.00 20.00 N ATOM 140 CA LYS A 11 -4.172 2.930 -14.918 1.00 20.00 C ATOM 141 C LYS A 11 -2.830 2.348 -14.439 1.00 20.00 C ATOM 142 O LYS A 11 -2.653 1.151 -14.326 1.00 20.00 O ATOM 143 CB LYS A 11 -4.238 3.063 -16.452 1.00 20.00 C ATOM 144 CG LYS A 11 -4.076 1.709 -17.168 1.00 20.00 C ATOM 145 CD LYS A 11 -4.293 1.901 -18.689 1.00 20.00 C ATOM 146 CE LYS A 11 -5.769 2.240 -18.986 1.00 20.00 C ATOM 147 NZ LYS A 11 -5.964 2.435 -20.452 1.00 20.00 N ATOM 0 H LYS A 11 -4.626 5.002 -15.072 1.00 20.00 H new ATOM 0 HA LYS A 11 -4.936 2.236 -14.567 1.00 20.00 H new ATOM 0 HB2 LYS A 11 -5.192 3.508 -16.734 1.00 20.00 H new ATOM 0 HB3 LYS A 11 -3.457 3.744 -16.789 1.00 20.00 H new ATOM 0 HG2 LYS A 11 -3.082 1.303 -16.980 1.00 20.00 H new ATOM 0 HG3 LYS A 11 -4.794 0.989 -16.775 1.00 20.00 H new ATOM 0 HD2 LYS A 11 -3.649 2.700 -19.056 1.00 20.00 H new ATOM 0 HD3 LYS A 11 -4.008 0.993 -19.220 1.00 20.00 H new ATOM 0 HE2 LYS A 11 -6.414 1.437 -18.629 1.00 20.00 H new ATOM 0 HE3 LYS A 11 -6.058 3.144 -18.449 1.00 20.00 H new ATOM 0 HZ1 LYS A 11 -6.961 2.663 -20.642 1.00 20.00 H new ATOM 0 HZ2 LYS A 11 -5.361 3.216 -20.782 1.00 20.00 H new ATOM 0 HZ3 LYS A 11 -5.706 1.562 -20.956 1.00 20.00 H new ATOM 161 N GLU A 12 -1.913 3.229 -14.155 1.00 20.00 N ATOM 162 CA GLU A 12 -0.577 2.782 -13.684 1.00 20.00 C ATOM 163 C GLU A 12 -0.627 2.201 -12.273 1.00 20.00 C ATOM 164 O GLU A 12 -0.101 1.134 -12.024 1.00 20.00 O ATOM 165 CB GLU A 12 0.348 4.007 -13.772 1.00 20.00 C ATOM 166 CG GLU A 12 1.739 3.703 -13.227 1.00 20.00 C ATOM 167 CD GLU A 12 2.770 4.152 -14.264 1.00 20.00 C ATOM 168 OE1 GLU A 12 3.152 5.307 -14.185 1.00 20.00 O ATOM 169 OE2 GLU A 12 3.116 3.312 -15.079 1.00 20.00 O ATOM 0 H GLU A 12 -2.032 4.239 -14.229 1.00 20.00 H new ATOM 0 HA GLU A 12 -0.203 1.970 -14.307 1.00 20.00 H new ATOM 0 HB2 GLU A 12 0.426 4.330 -14.810 1.00 20.00 H new ATOM 0 HB3 GLU A 12 -0.089 4.834 -13.213 1.00 20.00 H new ATOM 0 HG2 GLU A 12 1.899 4.223 -12.283 1.00 20.00 H new ATOM 0 HG3 GLU A 12 1.843 2.637 -13.025 1.00 20.00 H new ATOM 176 N CYS A 13 -1.261 2.898 -11.372 1.00 20.00 N ATOM 177 CA CYS A 13 -1.320 2.350 -9.991 1.00 20.00 C ATOM 178 C CYS A 13 -1.870 0.952 -9.922 1.00 20.00 C ATOM 179 O CYS A 13 -1.381 0.132 -9.182 1.00 20.00 O ATOM 180 CB CYS A 13 -2.224 3.116 -9.092 1.00 20.00 C ATOM 181 SG CYS A 13 -1.719 4.691 -8.407 1.00 20.00 S ATOM 0 H CYS A 13 -1.726 3.793 -11.524 1.00 20.00 H new ATOM 0 HA CYS A 13 -0.277 2.401 -9.680 1.00 20.00 H new ATOM 0 HB2 CYS A 13 -3.150 3.288 -9.640 1.00 20.00 H new ATOM 0 HB3 CYS A 13 -2.467 2.465 -8.252 1.00 20.00 H new ATOM 186 N TRP A 14 -2.876 0.734 -10.710 1.00 20.00 N ATOM 187 CA TRP A 14 -3.518 -0.605 -10.725 1.00 20.00 C ATOM 188 C TRP A 14 -2.527 -1.761 -10.810 1.00 20.00 C ATOM 189 O TRP A 14 -2.398 -2.540 -9.884 1.00 20.00 O ATOM 190 CB TRP A 14 -4.480 -0.610 -11.896 1.00 20.00 C ATOM 191 CG TRP A 14 -5.719 0.205 -11.496 1.00 20.00 C ATOM 192 CD1 TRP A 14 -5.782 1.185 -10.547 1.00 20.00 C ATOM 193 CD2 TRP A 14 -6.940 0.047 -12.037 1.00 20.00 C ATOM 194 NE1 TRP A 14 -7.048 1.546 -10.583 1.00 20.00 N ATOM 195 CE2 TRP A 14 -7.829 0.919 -11.451 1.00 20.00 C ATOM 196 CE3 TRP A 14 -7.363 -0.814 -13.025 1.00 20.00 C ATOM 197 CZ2 TRP A 14 -9.150 0.930 -11.850 1.00 20.00 C ATOM 198 CZ3 TRP A 14 -8.682 -0.806 -13.426 1.00 20.00 C ATOM 199 CH2 TRP A 14 -9.576 0.065 -12.839 1.00 20.00 C ATOM 0 H TRP A 14 -3.283 1.422 -11.344 1.00 20.00 H new ATOM 0 HA TRP A 14 -4.035 -0.767 -9.779 1.00 20.00 H new ATOM 0 HB2 TRP A 14 -4.008 -0.178 -12.779 1.00 20.00 H new ATOM 0 HB3 TRP A 14 -4.762 -1.631 -12.153 1.00 20.00 H new ATOM 0 HD1 TRP A 14 -4.990 1.569 -9.922 1.00 20.00 H new ATOM 0 HE1 TRP A 14 -7.411 2.276 -9.970 1.00 20.00 H new ATOM 0 HE3 TRP A 14 -6.662 -1.495 -13.485 1.00 20.00 H new ATOM 0 HZ2 TRP A 14 -9.849 1.613 -11.390 1.00 20.00 H new ATOM 0 HZ3 TRP A 14 -9.015 -1.482 -14.200 1.00 20.00 H new ATOM 0 HH2 TRP A 14 -10.609 0.071 -13.153 1.00 20.00 H new ATOM 210 N SER A 15 -1.839 -1.845 -11.911 1.00 20.00 N ATOM 211 CA SER A 15 -0.855 -2.954 -12.060 1.00 20.00 C ATOM 212 C SER A 15 0.163 -2.977 -10.902 1.00 20.00 C ATOM 213 O SER A 15 0.431 -4.007 -10.315 1.00 20.00 O ATOM 214 CB SER A 15 -0.148 -2.768 -13.396 1.00 20.00 C ATOM 215 OG SER A 15 -1.239 -2.729 -14.302 1.00 20.00 O ATOM 0 H SER A 15 -1.911 -1.207 -12.703 1.00 20.00 H new ATOM 0 HA SER A 15 -1.376 -3.911 -12.030 1.00 20.00 H new ATOM 0 HB2 SER A 15 0.438 -1.850 -13.423 1.00 20.00 H new ATOM 0 HB3 SER A 15 0.535 -3.589 -13.614 1.00 20.00 H new ATOM 0 HG SER A 15 -0.902 -2.608 -15.214 1.00 20.00 H new ATOM 221 N VAL A 16 0.696 -1.829 -10.591 1.00 20.00 N ATOM 222 CA VAL A 16 1.702 -1.729 -9.489 1.00 20.00 C ATOM 223 C VAL A 16 1.196 -2.293 -8.141 1.00 20.00 C ATOM 224 O VAL A 16 1.812 -3.173 -7.570 1.00 20.00 O ATOM 225 CB VAL A 16 2.068 -0.238 -9.415 1.00 20.00 C ATOM 226 CG1 VAL A 16 3.110 0.009 -8.331 1.00 20.00 C ATOM 227 CG2 VAL A 16 2.680 0.184 -10.758 1.00 20.00 C ATOM 0 H VAL A 16 0.478 -0.947 -11.055 1.00 20.00 H new ATOM 0 HA VAL A 16 2.575 -2.346 -9.699 1.00 20.00 H new ATOM 0 HB VAL A 16 1.166 0.331 -9.189 1.00 20.00 H new ATOM 0 HG11 VAL A 16 3.354 1.071 -8.296 1.00 20.00 H new ATOM 0 HG12 VAL A 16 2.712 -0.304 -7.366 1.00 20.00 H new ATOM 0 HG13 VAL A 16 4.010 -0.563 -8.555 1.00 20.00 H new ATOM 0 HG21 VAL A 16 2.945 1.241 -10.721 1.00 20.00 H new ATOM 0 HG22 VAL A 16 3.574 -0.408 -10.952 1.00 20.00 H new ATOM 0 HG23 VAL A 16 1.956 0.019 -11.556 1.00 20.00 H new ATOM 237 N CYS A 17 0.091 -1.770 -7.681 1.00 20.00 N ATOM 238 CA CYS A 17 -0.536 -2.202 -6.397 1.00 20.00 C ATOM 239 C CYS A 17 -0.673 -3.726 -6.357 1.00 20.00 C ATOM 240 O CYS A 17 -0.341 -4.369 -5.386 1.00 20.00 O ATOM 241 CB CYS A 17 -1.905 -1.562 -6.303 1.00 20.00 C ATOM 242 SG CYS A 17 -1.965 0.243 -6.324 1.00 20.00 S ATOM 0 H CYS A 17 -0.422 -1.032 -8.162 1.00 20.00 H new ATOM 0 HA CYS A 17 0.088 -1.894 -5.558 1.00 20.00 H new ATOM 0 HB2 CYS A 17 -2.510 -1.931 -7.131 1.00 20.00 H new ATOM 0 HB3 CYS A 17 -2.378 -1.907 -5.384 1.00 20.00 H new ATOM 247 N GLN A 18 -1.167 -4.288 -7.420 1.00 20.00 N ATOM 248 CA GLN A 18 -1.319 -5.767 -7.427 1.00 20.00 C ATOM 249 C GLN A 18 0.022 -6.524 -7.410 1.00 20.00 C ATOM 250 O GLN A 18 0.194 -7.462 -6.659 1.00 20.00 O ATOM 251 CB GLN A 18 -2.127 -6.135 -8.669 1.00 20.00 C ATOM 252 CG GLN A 18 -2.751 -7.514 -8.470 1.00 20.00 C ATOM 253 CD GLN A 18 -3.380 -7.959 -9.791 1.00 20.00 C ATOM 254 OE1 GLN A 18 -2.797 -8.712 -10.545 1.00 20.00 O ATOM 255 NE2 GLN A 18 -4.566 -7.517 -10.110 1.00 20.00 N ATOM 0 H GLN A 18 -1.466 -3.803 -8.266 1.00 20.00 H new ATOM 0 HA GLN A 18 -1.828 -6.068 -6.511 1.00 20.00 H new ATOM 0 HB2 GLN A 18 -2.905 -5.392 -8.845 1.00 20.00 H new ATOM 0 HB3 GLN A 18 -1.484 -6.137 -9.549 1.00 20.00 H new ATOM 0 HG2 GLN A 18 -1.993 -8.230 -8.151 1.00 20.00 H new ATOM 0 HG3 GLN A 18 -3.506 -7.478 -7.684 1.00 20.00 H new ATOM 0 HE21 GLN A 18 -5.061 -6.884 -9.481 1.00 20.00 H new ATOM 0 HE22 GLN A 18 -4.998 -7.804 -10.988 1.00 20.00 H new ATOM 264 N ARG A 19 0.952 -6.119 -8.225 1.00 20.00 N ATOM 265 CA ARG A 19 2.262 -6.832 -8.238 1.00 20.00 C ATOM 266 C ARG A 19 3.091 -6.806 -6.932 1.00 20.00 C ATOM 267 O ARG A 19 3.485 -7.847 -6.442 1.00 20.00 O ATOM 268 CB ARG A 19 3.110 -6.246 -9.368 1.00 20.00 C ATOM 269 CG ARG A 19 4.344 -7.126 -9.574 1.00 20.00 C ATOM 270 CD ARG A 19 5.255 -6.483 -10.617 1.00 20.00 C ATOM 271 NE ARG A 19 6.324 -7.474 -10.933 1.00 20.00 N ATOM 272 CZ ARG A 19 7.381 -7.124 -11.618 1.00 20.00 C ATOM 273 NH1 ARG A 19 7.506 -5.893 -12.032 1.00 20.00 N ATOM 274 NH2 ARG A 19 8.286 -8.030 -11.869 1.00 20.00 N ATOM 0 H ARG A 19 0.868 -5.337 -8.875 1.00 20.00 H new ATOM 0 HA ARG A 19 2.008 -7.883 -8.375 1.00 20.00 H new ATOM 0 HB2 ARG A 19 2.527 -6.194 -10.288 1.00 20.00 H new ATOM 0 HB3 ARG A 19 3.411 -5.227 -9.123 1.00 20.00 H new ATOM 0 HG2 ARG A 19 4.879 -7.247 -8.632 1.00 20.00 H new ATOM 0 HG3 ARG A 19 4.044 -8.122 -9.901 1.00 20.00 H new ATOM 0 HD2 ARG A 19 4.692 -6.224 -11.514 1.00 20.00 H new ATOM 0 HD3 ARG A 19 5.687 -5.559 -10.234 1.00 20.00 H new ATOM 0 HE ARG A 19 6.229 -8.437 -10.611 1.00 20.00 H new ATOM 0 HH11 ARG A 19 6.781 -5.208 -11.821 1.00 20.00 H new ATOM 0 HH12 ARG A 19 8.329 -5.616 -12.567 1.00 20.00 H new ATOM 0 HH21 ARG A 19 8.159 -8.985 -11.533 1.00 20.00 H new ATOM 0 HH22 ARG A 19 9.120 -7.784 -12.401 1.00 20.00 H new ATOM 288 N LEU A 20 3.330 -5.638 -6.401 1.00 20.00 N ATOM 289 CA LEU A 20 4.135 -5.519 -5.139 1.00 20.00 C ATOM 290 C LEU A 20 3.352 -5.641 -3.846 1.00 20.00 C ATOM 291 O LEU A 20 3.863 -6.111 -2.848 1.00 20.00 O ATOM 292 CB LEU A 20 4.820 -4.158 -5.053 1.00 20.00 C ATOM 293 CG LEU A 20 5.959 -3.975 -6.064 1.00 20.00 C ATOM 294 CD1 LEU A 20 6.329 -2.470 -6.070 1.00 20.00 C ATOM 295 CD2 LEU A 20 7.190 -4.771 -5.597 1.00 20.00 C ATOM 0 H LEU A 20 3.002 -4.752 -6.786 1.00 20.00 H new ATOM 0 HA LEU A 20 4.827 -6.358 -5.218 1.00 20.00 H new ATOM 0 HB2 LEU A 20 4.077 -3.377 -5.211 1.00 20.00 H new ATOM 0 HB3 LEU A 20 5.215 -4.023 -4.046 1.00 20.00 H new ATOM 0 HG LEU A 20 5.654 -4.320 -7.052 1.00 20.00 H new ATOM 0 HD11 LEU A 20 7.139 -2.297 -6.779 1.00 20.00 H new ATOM 0 HD12 LEU A 20 5.459 -1.883 -6.363 1.00 20.00 H new ATOM 0 HD13 LEU A 20 6.650 -2.170 -5.072 1.00 20.00 H new ATOM 0 HD21 LEU A 20 8.000 -4.642 -6.314 1.00 20.00 H new ATOM 0 HD22 LEU A 20 7.509 -4.408 -4.620 1.00 20.00 H new ATOM 0 HD23 LEU A 20 6.934 -5.828 -5.525 1.00 20.00 H new ATOM 307 N HIS A 21 2.128 -5.212 -3.911 1.00 20.00 N ATOM 308 CA HIS A 21 1.271 -5.250 -2.700 1.00 20.00 C ATOM 309 C HIS A 21 0.213 -6.353 -2.673 1.00 20.00 C ATOM 310 O HIS A 21 -0.221 -6.766 -1.616 1.00 20.00 O ATOM 311 CB HIS A 21 0.642 -3.874 -2.624 1.00 20.00 C ATOM 312 CG HIS A 21 1.535 -2.857 -3.374 1.00 20.00 C ATOM 313 ND1 HIS A 21 1.760 -2.803 -4.644 1.00 20.00 N ATOM 314 CD2 HIS A 21 2.269 -1.800 -2.904 1.00 20.00 C ATOM 315 CE1 HIS A 21 2.544 -1.820 -4.926 1.00 20.00 C ATOM 316 NE2 HIS A 21 2.891 -1.161 -3.863 1.00 20.00 N ATOM 0 H HIS A 21 1.684 -4.837 -4.749 1.00 20.00 H new ATOM 0 HA HIS A 21 1.885 -5.496 -1.833 1.00 20.00 H new ATOM 0 HB2 HIS A 21 -0.355 -3.893 -3.065 1.00 20.00 H new ATOM 0 HB3 HIS A 21 0.525 -3.573 -1.583 1.00 20.00 H new ATOM 0 HD1 HIS A 21 1.371 -3.450 -5.330 1.00 20.00 H new ATOM 0 HD2 HIS A 21 2.328 -1.525 -1.861 1.00 20.00 H new ATOM 0 HE1 HIS A 21 2.872 -1.574 -5.925 1.00 20.00 H new ATOM 324 N ASN A 22 -0.164 -6.784 -3.844 1.00 20.00 N ATOM 325 CA ASN A 22 -1.194 -7.853 -3.983 1.00 20.00 C ATOM 326 C ASN A 22 -2.520 -7.338 -3.414 1.00 20.00 C ATOM 327 O ASN A 22 -3.026 -7.800 -2.410 1.00 20.00 O ATOM 328 CB ASN A 22 -0.740 -9.119 -3.230 1.00 20.00 C ATOM 329 CG ASN A 22 -1.700 -10.241 -3.621 1.00 20.00 C ATOM 330 OD1 ASN A 22 -1.652 -10.742 -4.727 1.00 20.00 O ATOM 331 ND2 ASN A 22 -2.583 -10.669 -2.762 1.00 20.00 N ATOM 0 H ASN A 22 0.205 -6.434 -4.728 1.00 20.00 H new ATOM 0 HA ASN A 22 -1.326 -8.109 -5.034 1.00 20.00 H new ATOM 0 HB2 ASN A 22 0.285 -9.379 -3.495 1.00 20.00 H new ATOM 0 HB3 ASN A 22 -0.758 -8.954 -2.153 1.00 20.00 H new ATOM 0 HD21 ASN A 22 -3.225 -11.418 -3.021 1.00 20.00 H new ATOM 0 HD22 ASN A 22 -2.631 -10.255 -1.831 1.00 20.00 H new ATOM 338 N THR A 23 -3.026 -6.364 -4.119 1.00 20.00 N ATOM 339 CA THR A 23 -4.305 -5.692 -3.782 1.00 20.00 C ATOM 340 C THR A 23 -4.801 -5.056 -5.086 1.00 20.00 C ATOM 341 O THR A 23 -4.015 -4.682 -5.935 1.00 20.00 O ATOM 342 CB THR A 23 -4.061 -4.605 -2.718 1.00 20.00 C ATOM 343 OG1 THR A 23 -5.356 -4.069 -2.491 1.00 20.00 O ATOM 344 CG2 THR A 23 -3.283 -3.414 -3.298 1.00 20.00 C ATOM 0 H THR A 23 -2.578 -5.992 -4.956 1.00 20.00 H new ATOM 0 HA THR A 23 -5.036 -6.392 -3.376 1.00 20.00 H new ATOM 0 HB THR A 23 -3.530 -5.026 -1.864 1.00 20.00 H new ATOM 0 HG1 THR A 23 -5.284 -3.264 -1.936 1.00 20.00 H new ATOM 0 HG21 THR A 23 -3.129 -2.666 -2.520 1.00 20.00 H new ATOM 0 HG22 THR A 23 -2.317 -3.756 -3.669 1.00 20.00 H new ATOM 0 HG23 THR A 23 -3.851 -2.973 -4.117 1.00 20.00 H new ATOM 352 N SER A 24 -6.093 -4.956 -5.215 1.00 20.00 N ATOM 353 CA SER A 24 -6.676 -4.352 -6.449 1.00 20.00 C ATOM 354 C SER A 24 -6.804 -2.827 -6.343 1.00 20.00 C ATOM 355 O SER A 24 -6.488 -2.103 -7.267 1.00 20.00 O ATOM 356 CB SER A 24 -8.057 -4.962 -6.680 1.00 20.00 C ATOM 357 OG SER A 24 -8.744 -4.689 -5.467 1.00 20.00 O ATOM 0 H SER A 24 -6.773 -5.266 -4.521 1.00 20.00 H new ATOM 0 HA SER A 24 -6.007 -4.565 -7.283 1.00 20.00 H new ATOM 0 HB2 SER A 24 -8.558 -4.510 -7.536 1.00 20.00 H new ATOM 0 HB3 SER A 24 -7.996 -6.033 -6.875 1.00 20.00 H new ATOM 0 HG SER A 24 -9.655 -5.046 -5.520 1.00 20.00 H new ATOM 363 N ARG A 25 -7.269 -2.389 -5.206 1.00 20.00 N ATOM 364 CA ARG A 25 -7.452 -0.929 -4.962 1.00 20.00 C ATOM 365 C ARG A 25 -6.171 -0.093 -4.955 1.00 20.00 C ATOM 366 O ARG A 25 -5.234 -0.340 -4.218 1.00 20.00 O ATOM 367 CB ARG A 25 -8.172 -0.760 -3.627 1.00 20.00 C ATOM 368 CG ARG A 25 -9.652 -1.130 -3.816 1.00 20.00 C ATOM 369 CD ARG A 25 -10.309 -1.292 -2.440 1.00 20.00 C ATOM 370 NE ARG A 25 -9.636 -2.439 -1.767 1.00 20.00 N ATOM 371 CZ ARG A 25 -10.014 -2.841 -0.584 1.00 20.00 C ATOM 372 NH1 ARG A 25 -10.996 -2.233 0.025 1.00 20.00 N ATOM 373 NH2 ARG A 25 -9.385 -3.852 -0.048 1.00 20.00 N ATOM 0 H ARG A 25 -7.534 -2.988 -4.424 1.00 20.00 H new ATOM 0 HA ARG A 25 -8.028 -0.550 -5.806 1.00 20.00 H new ATOM 0 HB2 ARG A 25 -7.717 -1.397 -2.869 1.00 20.00 H new ATOM 0 HB3 ARG A 25 -8.081 0.268 -3.276 1.00 20.00 H new ATOM 0 HG2 ARG A 25 -10.163 -0.355 -4.388 1.00 20.00 H new ATOM 0 HG3 ARG A 25 -9.738 -2.056 -4.385 1.00 20.00 H new ATOM 0 HD2 ARG A 25 -10.200 -0.381 -1.851 1.00 20.00 H new ATOM 0 HD3 ARG A 25 -11.378 -1.479 -2.543 1.00 20.00 H new ATOM 0 HE ARG A 25 -8.868 -2.917 -2.238 1.00 20.00 H new ATOM 0 HH11 ARG A 25 -11.465 -1.446 -0.424 1.00 20.00 H new ATOM 0 HH12 ARG A 25 -11.294 -2.545 0.949 1.00 20.00 H new ATOM 0 HH21 ARG A 25 -8.622 -4.304 -0.553 1.00 20.00 H new ATOM 0 HH22 ARG A 25 -9.656 -4.190 0.875 1.00 20.00 H new ATOM 387 N GLY A 26 -6.209 0.897 -5.805 1.00 20.00 N ATOM 388 CA GLY A 26 -5.067 1.836 -5.959 1.00 20.00 C ATOM 389 C GLY A 26 -5.535 3.071 -6.733 1.00 20.00 C ATOM 390 O GLY A 26 -6.480 3.010 -7.493 1.00 20.00 O ATOM 0 H GLY A 26 -7.004 1.097 -6.412 1.00 20.00 H new ATOM 0 HA2 GLY A 26 -4.685 2.128 -4.981 1.00 20.00 H new ATOM 0 HA3 GLY A 26 -4.248 1.349 -6.488 1.00 20.00 H new ATOM 394 N LYS A 27 -4.862 4.167 -6.518 1.00 20.00 N ATOM 395 CA LYS A 27 -5.228 5.435 -7.213 1.00 20.00 C ATOM 396 C LYS A 27 -4.028 6.360 -7.222 1.00 20.00 C ATOM 397 O LYS A 27 -3.054 6.069 -6.567 1.00 20.00 O ATOM 398 CB LYS A 27 -6.372 6.086 -6.477 1.00 20.00 C ATOM 399 CG LYS A 27 -6.173 5.923 -4.967 1.00 20.00 C ATOM 400 CD LYS A 27 -7.115 6.864 -4.191 1.00 20.00 C ATOM 401 CE LYS A 27 -8.582 6.779 -4.684 1.00 20.00 C ATOM 402 NZ LYS A 27 -8.793 7.555 -5.945 1.00 20.00 N ATOM 0 H LYS A 27 -4.066 4.240 -5.884 1.00 20.00 H new ATOM 0 HA LYS A 27 -5.530 5.227 -8.240 1.00 20.00 H new ATOM 0 HB2 LYS A 27 -6.428 7.144 -6.734 1.00 20.00 H new ATOM 0 HB3 LYS A 27 -7.316 5.634 -6.780 1.00 20.00 H new ATOM 0 HG2 LYS A 27 -6.365 4.889 -4.679 1.00 20.00 H new ATOM 0 HG3 LYS A 27 -5.137 6.140 -4.706 1.00 20.00 H new ATOM 0 HD2 LYS A 27 -7.077 6.616 -3.130 1.00 20.00 H new ATOM 0 HD3 LYS A 27 -6.761 7.890 -4.291 1.00 20.00 H new ATOM 0 HE2 LYS A 27 -8.849 5.735 -4.851 1.00 20.00 H new ATOM 0 HE3 LYS A 27 -9.248 7.158 -3.909 1.00 20.00 H new ATOM 0 HZ1 LYS A 27 -9.676 8.099 -5.874 1.00 20.00 H new ATOM 0 HZ2 LYS A 27 -7.996 8.207 -6.089 1.00 20.00 H new ATOM 0 HZ3 LYS A 27 -8.854 6.899 -6.750 1.00 20.00 H new ATOM 416 N CYS A 28 -4.098 7.450 -7.936 1.00 20.00 N ATOM 417 CA CYS A 28 -2.912 8.350 -7.948 1.00 20.00 C ATOM 418 C CYS A 28 -3.194 9.850 -7.926 1.00 20.00 C ATOM 419 O CYS A 28 -4.157 10.343 -8.479 1.00 20.00 O ATOM 420 CB CYS A 28 -2.108 7.967 -9.181 1.00 20.00 C ATOM 421 SG CYS A 28 -0.676 8.972 -9.633 1.00 20.00 S ATOM 0 H CYS A 28 -4.897 7.750 -8.494 1.00 20.00 H new ATOM 0 HA CYS A 28 -2.374 8.200 -7.012 1.00 20.00 H new ATOM 0 HB2 CYS A 28 -1.762 6.942 -9.044 1.00 20.00 H new ATOM 0 HB3 CYS A 28 -2.790 7.963 -10.031 1.00 20.00 H new ATOM 426 N MET A 29 -2.293 10.515 -7.256 1.00 20.00 N ATOM 427 CA MET A 29 -2.360 11.988 -7.100 1.00 20.00 C ATOM 428 C MET A 29 -1.278 12.495 -8.049 1.00 20.00 C ATOM 429 O MET A 29 -0.315 11.782 -8.275 1.00 20.00 O ATOM 430 CB MET A 29 -2.061 12.325 -5.639 1.00 20.00 C ATOM 431 CG MET A 29 -2.982 11.452 -4.765 1.00 20.00 C ATOM 432 SD MET A 29 -2.932 11.673 -2.969 1.00 20.00 S ATOM 433 CE MET A 29 -4.719 11.777 -2.700 1.00 20.00 C ATOM 0 H MET A 29 -1.491 10.081 -6.798 1.00 20.00 H new ATOM 0 HA MET A 29 -3.326 12.436 -7.332 1.00 20.00 H new ATOM 0 HB2 MET A 29 -1.014 12.130 -5.407 1.00 20.00 H new ATOM 0 HB3 MET A 29 -2.238 13.383 -5.445 1.00 20.00 H new ATOM 0 HG2 MET A 29 -4.008 11.622 -5.092 1.00 20.00 H new ATOM 0 HG3 MET A 29 -2.749 10.409 -4.977 1.00 20.00 H new ATOM 0 HE1 MET A 29 -4.920 11.917 -1.638 1.00 20.00 H new ATOM 0 HE2 MET A 29 -5.123 12.621 -3.260 1.00 20.00 H new ATOM 0 HE3 MET A 29 -5.192 10.856 -3.040 1.00 20.00 H new ATOM 443 N ASN A 30 -1.470 13.697 -8.545 1.00 20.00 N ATOM 444 CA ASN A 30 -0.498 14.325 -9.503 1.00 20.00 C ATOM 445 C ASN A 30 0.936 14.077 -9.067 1.00 20.00 C ATOM 446 O ASN A 30 1.836 13.954 -9.874 1.00 20.00 O ATOM 447 CB ASN A 30 -0.746 15.839 -9.563 1.00 20.00 C ATOM 448 CG ASN A 30 -2.179 16.111 -10.023 1.00 20.00 C ATOM 449 OD1 ASN A 30 -2.419 16.541 -11.136 1.00 20.00 O ATOM 450 ND2 ASN A 30 -3.159 15.879 -9.195 1.00 20.00 N ATOM 0 H ASN A 30 -2.276 14.281 -8.322 1.00 20.00 H new ATOM 0 HA ASN A 30 -0.648 13.876 -10.485 1.00 20.00 H new ATOM 0 HB2 ASN A 30 -0.579 16.283 -8.582 1.00 20.00 H new ATOM 0 HB3 ASN A 30 -0.039 16.306 -10.249 1.00 20.00 H new ATOM 0 HD21 ASN A 30 -4.122 16.058 -9.481 1.00 20.00 H new ATOM 0 HD22 ASN A 30 -2.963 15.519 -8.261 1.00 20.00 H new ATOM 457 N LYS A 31 1.093 14.004 -7.780 1.00 20.00 N ATOM 458 CA LYS A 31 2.436 13.755 -7.225 1.00 20.00 C ATOM 459 C LYS A 31 2.890 12.323 -7.560 1.00 20.00 C ATOM 460 O LYS A 31 3.902 12.142 -8.204 1.00 20.00 O ATOM 461 CB LYS A 31 2.365 13.970 -5.709 1.00 20.00 C ATOM 462 CG LYS A 31 2.152 15.475 -5.412 1.00 20.00 C ATOM 463 CD LYS A 31 1.644 15.673 -3.969 1.00 20.00 C ATOM 464 CE LYS A 31 2.618 15.090 -2.942 1.00 20.00 C ATOM 465 NZ LYS A 31 2.101 15.350 -1.566 1.00 20.00 N ATOM 0 H LYS A 31 0.347 14.107 -7.092 1.00 20.00 H new ATOM 0 HA LYS A 31 3.165 14.439 -7.660 1.00 20.00 H new ATOM 0 HB2 LYS A 31 1.548 13.385 -5.286 1.00 20.00 H new ATOM 0 HB3 LYS A 31 3.284 13.622 -5.238 1.00 20.00 H new ATOM 0 HG2 LYS A 31 3.088 16.016 -5.552 1.00 20.00 H new ATOM 0 HG3 LYS A 31 1.434 15.893 -6.117 1.00 20.00 H new ATOM 0 HD2 LYS A 31 1.504 16.736 -3.775 1.00 20.00 H new ATOM 0 HD3 LYS A 31 0.670 15.197 -3.858 1.00 20.00 H new ATOM 0 HE2 LYS A 31 2.734 14.018 -3.102 1.00 20.00 H new ATOM 0 HE3 LYS A 31 3.604 15.539 -3.063 1.00 20.00 H new ATOM 0 HZ1 LYS A 31 2.761 14.955 -0.867 1.00 20.00 H new ATOM 0 HZ2 LYS A 31 2.012 16.375 -1.417 1.00 20.00 H new ATOM 0 HZ3 LYS A 31 1.169 14.901 -1.455 1.00 20.00 H new ATOM 479 N LYS A 32 2.141 11.336 -7.133 1.00 20.00 N ATOM 480 CA LYS A 32 2.539 9.915 -7.419 1.00 20.00 C ATOM 481 C LYS A 32 1.400 8.934 -7.144 1.00 20.00 C ATOM 482 O LYS A 32 0.340 9.306 -6.680 1.00 20.00 O ATOM 483 CB LYS A 32 3.747 9.514 -6.539 1.00 20.00 C ATOM 484 CG LYS A 32 5.055 9.355 -7.369 1.00 20.00 C ATOM 485 CD LYS A 32 6.261 9.641 -6.454 1.00 20.00 C ATOM 486 CE LYS A 32 6.350 11.154 -6.124 1.00 20.00 C ATOM 487 NZ LYS A 32 6.620 11.939 -7.361 1.00 20.00 N ATOM 0 H LYS A 32 1.277 11.447 -6.602 1.00 20.00 H new ATOM 0 HA LYS A 32 2.797 9.865 -8.477 1.00 20.00 H new ATOM 0 HB2 LYS A 32 3.898 10.269 -5.767 1.00 20.00 H new ATOM 0 HB3 LYS A 32 3.527 8.576 -6.029 1.00 20.00 H new ATOM 0 HG2 LYS A 32 5.122 8.347 -7.778 1.00 20.00 H new ATOM 0 HG3 LYS A 32 5.051 10.043 -8.215 1.00 20.00 H new ATOM 0 HD2 LYS A 32 6.169 9.067 -5.532 1.00 20.00 H new ATOM 0 HD3 LYS A 32 7.180 9.315 -6.942 1.00 20.00 H new ATOM 0 HE2 LYS A 32 5.418 11.489 -5.669 1.00 20.00 H new ATOM 0 HE3 LYS A 32 7.141 11.328 -5.395 1.00 20.00 H new ATOM 0 HZ1 LYS A 32 7.070 12.842 -7.108 1.00 20.00 H new ATOM 0 HZ2 LYS A 32 7.254 11.399 -7.983 1.00 20.00 H new ATOM 0 HZ3 LYS A 32 5.725 12.125 -7.856 1.00 20.00 H new ATOM 501 N CYS A 33 1.660 7.692 -7.450 1.00 20.00 N ATOM 502 CA CYS A 33 0.653 6.631 -7.224 1.00 20.00 C ATOM 503 C CYS A 33 0.659 6.160 -5.767 1.00 20.00 C ATOM 504 O CYS A 33 1.683 6.159 -5.113 1.00 20.00 O ATOM 505 CB CYS A 33 0.934 5.397 -8.049 1.00 20.00 C ATOM 506 SG CYS A 33 -0.080 4.056 -7.424 1.00 20.00 S ATOM 0 H CYS A 33 2.540 7.369 -7.852 1.00 20.00 H new ATOM 0 HA CYS A 33 -0.302 7.078 -7.501 1.00 20.00 H new ATOM 0 HB2 CYS A 33 0.710 5.584 -9.099 1.00 20.00 H new ATOM 0 HB3 CYS A 33 1.990 5.133 -7.990 1.00 20.00 H new ATOM 511 N ARG A 34 -0.496 5.764 -5.303 1.00 20.00 N ATOM 512 CA ARG A 34 -0.648 5.274 -3.910 1.00 20.00 C ATOM 513 C ARG A 34 -1.640 4.115 -3.925 1.00 20.00 C ATOM 514 O ARG A 34 -2.590 4.130 -4.678 1.00 20.00 O ATOM 515 CB ARG A 34 -1.172 6.405 -3.049 1.00 20.00 C ATOM 516 CG ARG A 34 -1.593 5.830 -1.696 1.00 20.00 C ATOM 517 CD ARG A 34 -1.921 6.984 -0.753 1.00 20.00 C ATOM 518 NE ARG A 34 -0.668 7.763 -0.549 1.00 20.00 N ATOM 519 CZ ARG A 34 -0.679 8.868 0.148 1.00 20.00 C ATOM 520 NH1 ARG A 34 -1.799 9.291 0.667 1.00 20.00 N ATOM 521 NH2 ARG A 34 0.446 9.514 0.302 1.00 20.00 N ATOM 0 H ARG A 34 -1.358 5.761 -5.848 1.00 20.00 H new ATOM 0 HA ARG A 34 0.306 4.936 -3.505 1.00 20.00 H new ATOM 0 HB2 ARG A 34 -0.403 7.166 -2.914 1.00 20.00 H new ATOM 0 HB3 ARG A 34 -2.019 6.890 -3.535 1.00 20.00 H new ATOM 0 HG2 ARG A 34 -2.461 5.181 -1.815 1.00 20.00 H new ATOM 0 HG3 ARG A 34 -0.792 5.218 -1.280 1.00 20.00 H new ATOM 0 HD2 ARG A 34 -2.701 7.616 -1.177 1.00 20.00 H new ATOM 0 HD3 ARG A 34 -2.298 6.607 0.198 1.00 20.00 H new ATOM 0 HE ARG A 34 0.206 7.431 -0.957 1.00 20.00 H new ATOM 0 HH11 ARG A 34 -2.658 8.760 0.527 1.00 20.00 H new ATOM 0 HH12 ARG A 34 -1.815 10.153 1.212 1.00 20.00 H new ATOM 0 HH21 ARG A 34 1.303 9.153 -0.117 1.00 20.00 H new ATOM 0 HH22 ARG A 34 0.467 10.380 0.841 1.00 20.00 H new ATOM 535 N CYS A 35 -1.394 3.143 -3.092 1.00 20.00 N ATOM 536 CA CYS A 35 -2.296 1.964 -3.024 1.00 20.00 C ATOM 537 C CYS A 35 -2.876 1.838 -1.625 1.00 20.00 C ATOM 538 O CYS A 35 -2.489 2.553 -0.724 1.00 20.00 O ATOM 539 CB CYS A 35 -1.492 0.729 -3.373 1.00 20.00 C ATOM 540 SG CYS A 35 -0.593 0.775 -4.942 1.00 20.00 S ATOM 0 H CYS A 35 -0.601 3.116 -2.452 1.00 20.00 H new ATOM 0 HA CYS A 35 -3.121 2.079 -3.727 1.00 20.00 H new ATOM 0 HB2 CYS A 35 -0.774 0.551 -2.572 1.00 20.00 H new ATOM 0 HB3 CYS A 35 -2.168 -0.126 -3.391 1.00 20.00 H new ATOM 545 N TYR A 36 -3.797 0.922 -1.500 1.00 20.00 N ATOM 546 CA TYR A 36 -4.454 0.687 -0.186 1.00 20.00 C ATOM 547 C TYR A 36 -4.489 -0.803 0.134 1.00 20.00 C ATOM 548 O TYR A 36 -4.396 -1.639 -0.742 1.00 20.00 O ATOM 549 CB TYR A 36 -5.870 1.249 -0.247 1.00 20.00 C ATOM 550 CG TYR A 36 -5.809 2.779 -0.175 1.00 20.00 C ATOM 551 CD1 TYR A 36 -5.588 3.555 -1.296 1.00 20.00 C ATOM 552 CD2 TYR A 36 -5.980 3.398 1.046 1.00 20.00 C ATOM 553 CE1 TYR A 36 -5.539 4.931 -1.194 1.00 20.00 C ATOM 554 CE2 TYR A 36 -5.931 4.774 1.148 1.00 20.00 C ATOM 555 CZ TYR A 36 -5.709 5.548 0.028 1.00 20.00 C ATOM 556 OH TYR A 36 -5.660 6.923 0.133 1.00 20.00 O ATOM 0 H TYR A 36 -4.124 0.323 -2.258 1.00 20.00 H new ATOM 0 HA TYR A 36 -3.890 1.185 0.602 1.00 20.00 H new ATOM 0 HB2 TYR A 36 -6.359 0.936 -1.169 1.00 20.00 H new ATOM 0 HB3 TYR A 36 -6.465 0.858 0.578 1.00 20.00 H new ATOM 0 HD1 TYR A 36 -5.453 3.083 -2.258 1.00 20.00 H new ATOM 0 HD2 TYR A 36 -6.154 2.801 1.929 1.00 20.00 H new ATOM 0 HE1 TYR A 36 -5.366 5.528 -2.077 1.00 20.00 H new ATOM 0 HE2 TYR A 36 -6.067 5.247 2.109 1.00 20.00 H new ATOM 0 HH TYR A 36 -5.801 7.185 1.067 1.00 20.00 H new ATOM 566 N SER A 37 -4.627 -1.088 1.399 1.00 20.00 N ATOM 567 CA SER A 37 -4.674 -2.507 1.844 1.00 20.00 C ATOM 568 C SER A 37 -5.244 -2.586 3.260 1.00 20.00 C ATOM 569 O SER A 37 -5.586 -3.687 3.657 1.00 20.00 O ATOM 570 CB SER A 37 -3.261 -3.082 1.829 1.00 20.00 C ATOM 571 OG SER A 37 -2.555 -2.209 2.697 1.00 20.00 O ATOM 572 OXT SER A 37 -5.304 -1.527 3.864 1.00 20.00 O ATOM 0 H SER A 37 -4.709 -0.397 2.145 1.00 20.00 H new ATOM 0 HA SER A 37 -5.312 -3.080 1.171 1.00 20.00 H new ATOM 0 HB2 SER A 37 -3.240 -4.111 2.186 1.00 20.00 H new ATOM 0 HB3 SER A 37 -2.836 -3.084 0.825 1.00 20.00 H new ATOM 0 HG SER A 37 -1.620 -2.496 2.760 1.00 20.00 H new TER 578 SER A 37