USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=14 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 27 LYS NZ :NH3+ -142:sc= -0.91 (180deg=-1.71) USER MOD Set 1.2: A 36 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 18 GLN : amide:sc= -0.443 K(o=-0.44,f=-3.5!) USER MOD Set 2.2: A 24 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 8 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 33:sc= 0.0255 USER MOD Single : A 4 ASN : amide:sc= -0.114 X(o=-0.11,f=-0.0097) 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 21 HIS : no HE2:sc= -1.35 K(o=-1.3,f=-2.7!) USER MOD Single : A 22 ASN : amide:sc=-0.00141 X(o=-0.0014,f=0.0093) USER MOD Single : A 23 THR OG1 : rot 167:sc= 0.925 USER MOD Single : A 29 MET CE :methyl 164:sc= 0 (180deg=-0.106) USER MOD Single : A 30 ASN : amide:sc= -2.56! K(o=-2.6!,f=0.32) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -154:sc= 0.613 (180deg=0.035) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 0.855 0.425 0.288 1.00 20.00 N HETATM 2 CA PCA A 1 0.428 1.767 0.766 1.00 20.00 C HETATM 3 CB PCA A 1 0.904 1.817 2.220 1.00 20.00 C HETATM 4 CG PCA A 1 2.003 0.737 2.292 1.00 20.00 C HETATM 5 CD PCA A 1 1.703 -0.158 1.084 1.00 20.00 C HETATM 6 OE PCA A 1 2.199 -1.254 0.914 1.00 20.00 O HETATM 7 C PCA A 1 1.055 2.835 -0.136 1.00 20.00 C HETATM 8 O PCA A 1 0.351 3.488 -0.875 1.00 20.00 O HETATM 0 H2 PCA A 1 0.435 -0.309 0.893 1.00 20.00 H new HETATM 0 HA PCA A 1 -0.646 1.951 0.724 1.00 20.00 H new HETATM 0 HB2 PCA A 1 1.295 2.801 2.478 1.00 20.00 H new HETATM 0 HB3 PCA A 1 0.090 1.605 2.914 1.00 20.00 H new HETATM 0 HG2 PCA A 1 3.000 1.174 2.231 1.00 20.00 H new HETATM 0 HG3 PCA A 1 1.957 0.179 3.227 1.00 20.00 H new ATOM 15 N PHE A 2 2.348 2.991 -0.067 1.00 20.00 N ATOM 16 CA PHE A 2 3.020 4.018 -0.923 1.00 20.00 C ATOM 17 C PHE A 2 4.024 3.428 -1.910 1.00 20.00 C ATOM 18 O PHE A 2 4.655 2.426 -1.641 1.00 20.00 O ATOM 19 CB PHE A 2 3.732 5.011 -0.022 1.00 20.00 C ATOM 20 CG PHE A 2 2.779 6.152 0.326 1.00 20.00 C ATOM 21 CD1 PHE A 2 1.716 5.972 1.189 1.00 20.00 C ATOM 22 CD2 PHE A 2 2.991 7.395 -0.236 1.00 20.00 C ATOM 23 CE1 PHE A 2 0.874 7.028 1.484 1.00 20.00 C ATOM 24 CE2 PHE A 2 2.153 8.450 0.056 1.00 20.00 C ATOM 25 CZ PHE A 2 1.093 8.268 0.917 1.00 20.00 C ATOM 0 H PHE A 2 2.969 2.456 0.541 1.00 20.00 H new ATOM 0 HA PHE A 2 2.243 4.498 -1.518 1.00 20.00 H new ATOM 0 HB2 PHE A 2 4.071 4.515 0.888 1.00 20.00 H new ATOM 0 HB3 PHE A 2 4.618 5.402 -0.522 1.00 20.00 H new ATOM 0 HD1 PHE A 2 1.542 5.004 1.635 1.00 20.00 H new ATOM 0 HD2 PHE A 2 3.821 7.542 -0.911 1.00 20.00 H new ATOM 0 HE1 PHE A 2 0.044 6.883 2.159 1.00 20.00 H new ATOM 0 HE2 PHE A 2 2.327 9.418 -0.390 1.00 20.00 H new ATOM 0 HZ PHE A 2 0.435 9.093 1.148 1.00 20.00 H new ATOM 35 N THR A 3 4.129 4.091 -3.032 1.00 20.00 N ATOM 36 CA THR A 3 5.063 3.670 -4.116 1.00 20.00 C ATOM 37 C THR A 3 5.672 4.951 -4.711 1.00 20.00 C ATOM 38 O THR A 3 5.007 5.962 -4.810 1.00 20.00 O ATOM 39 CB THR A 3 4.274 2.895 -5.191 1.00 20.00 C ATOM 40 OG1 THR A 3 3.135 3.713 -5.410 1.00 20.00 O ATOM 41 CG2 THR A 3 3.706 1.563 -4.668 1.00 20.00 C ATOM 0 H THR A 3 3.590 4.930 -3.247 1.00 20.00 H new ATOM 0 HA THR A 3 5.851 3.019 -3.737 1.00 20.00 H new ATOM 0 HB THR A 3 4.915 2.687 -6.048 1.00 20.00 H new ATOM 0 HG1 THR A 3 3.379 4.654 -5.287 1.00 20.00 H new ATOM 0 HG21 THR A 3 3.161 1.061 -5.467 1.00 20.00 H new ATOM 0 HG22 THR A 3 4.524 0.926 -4.331 1.00 20.00 H new ATOM 0 HG23 THR A 3 3.031 1.758 -3.835 1.00 20.00 H new ATOM 49 N ASN A 4 6.920 4.866 -5.092 1.00 20.00 N ATOM 50 CA ASN A 4 7.630 6.043 -5.684 1.00 20.00 C ATOM 51 C ASN A 4 7.317 6.182 -7.179 1.00 20.00 C ATOM 52 O ASN A 4 7.928 6.965 -7.882 1.00 20.00 O ATOM 53 CB ASN A 4 9.127 5.835 -5.472 1.00 20.00 C ATOM 54 CG ASN A 4 9.357 5.477 -4.005 1.00 20.00 C ATOM 55 OD1 ASN A 4 9.401 6.331 -3.143 1.00 20.00 O ATOM 56 ND2 ASN A 4 9.504 4.220 -3.682 1.00 20.00 N ATOM 0 H ASN A 4 7.486 4.021 -5.018 1.00 20.00 H new ATOM 0 HA ASN A 4 7.297 6.960 -5.199 1.00 20.00 H new ATOM 0 HB2 ASN A 4 9.496 5.039 -6.120 1.00 20.00 H new ATOM 0 HB3 ASN A 4 9.677 6.739 -5.733 1.00 20.00 H new ATOM 0 HD21 ASN A 4 9.655 3.958 -2.708 1.00 20.00 H new ATOM 0 HD22 ASN A 4 9.468 3.500 -4.404 1.00 20.00 H new ATOM 63 N VAL A 5 6.362 5.411 -7.619 1.00 20.00 N ATOM 64 CA VAL A 5 5.963 5.440 -9.051 1.00 20.00 C ATOM 65 C VAL A 5 5.092 6.646 -9.432 1.00 20.00 C ATOM 66 O VAL A 5 4.106 6.895 -8.771 1.00 20.00 O ATOM 67 CB VAL A 5 5.222 4.116 -9.340 1.00 20.00 C ATOM 68 CG1 VAL A 5 4.611 4.110 -10.735 1.00 20.00 C ATOM 69 CG2 VAL A 5 6.194 2.933 -9.237 1.00 20.00 C ATOM 0 H VAL A 5 5.836 4.756 -7.040 1.00 20.00 H new ATOM 0 HA VAL A 5 6.861 5.545 -9.660 1.00 20.00 H new ATOM 0 HB VAL A 5 4.426 4.024 -8.601 1.00 20.00 H new ATOM 0 HG11 VAL A 5 4.098 3.163 -10.903 1.00 20.00 H new ATOM 0 HG12 VAL A 5 3.898 4.930 -10.824 1.00 20.00 H new ATOM 0 HG13 VAL A 5 5.399 4.233 -11.478 1.00 20.00 H new ATOM 0 HG21 VAL A 5 5.661 2.005 -9.443 1.00 20.00 H new ATOM 0 HG22 VAL A 5 6.998 3.058 -9.963 1.00 20.00 H new ATOM 0 HG23 VAL A 5 6.615 2.894 -8.232 1.00 20.00 H new ATOM 79 N SER A 6 5.454 7.365 -10.470 1.00 20.00 N ATOM 80 CA SER A 6 4.637 8.544 -10.882 1.00 20.00 C ATOM 81 C SER A 6 3.484 8.013 -11.730 1.00 20.00 C ATOM 82 O SER A 6 3.500 6.862 -12.114 1.00 20.00 O ATOM 83 CB SER A 6 5.487 9.494 -11.714 1.00 20.00 C ATOM 84 OG SER A 6 5.838 8.709 -12.843 1.00 20.00 O ATOM 0 H SER A 6 6.277 7.184 -11.045 1.00 20.00 H new ATOM 0 HA SER A 6 4.267 9.086 -10.011 1.00 20.00 H new ATOM 0 HB2 SER A 6 4.930 10.386 -12.001 1.00 20.00 H new ATOM 0 HB3 SER A 6 6.368 9.830 -11.167 1.00 20.00 H new ATOM 0 HG SER A 6 6.394 9.240 -13.451 1.00 20.00 H new ATOM 90 N CYS A 7 2.514 8.834 -12.015 1.00 20.00 N ATOM 91 CA CYS A 7 1.373 8.336 -12.840 1.00 20.00 C ATOM 92 C CYS A 7 0.588 9.469 -13.507 1.00 20.00 C ATOM 93 O CYS A 7 0.525 10.568 -12.991 1.00 20.00 O ATOM 94 CB CYS A 7 0.467 7.535 -11.921 1.00 20.00 C ATOM 95 SG CYS A 7 0.226 8.282 -10.291 1.00 20.00 S ATOM 0 H CYS A 7 2.458 9.809 -11.721 1.00 20.00 H new ATOM 0 HA CYS A 7 1.761 7.722 -13.652 1.00 20.00 H new ATOM 0 HB2 CYS A 7 -0.504 7.414 -12.401 1.00 20.00 H new ATOM 0 HB3 CYS A 7 0.887 6.537 -11.794 1.00 20.00 H new ATOM 100 N THR A 8 0.014 9.148 -14.640 1.00 20.00 N ATOM 101 CA THR A 8 -0.794 10.142 -15.410 1.00 20.00 C ATOM 102 C THR A 8 -2.236 9.637 -15.475 1.00 20.00 C ATOM 103 O THR A 8 -3.160 10.409 -15.625 1.00 20.00 O ATOM 104 CB THR A 8 -0.240 10.279 -16.825 1.00 20.00 C ATOM 105 OG1 THR A 8 -0.331 8.969 -17.363 1.00 20.00 O ATOM 106 CG2 THR A 8 1.261 10.581 -16.814 1.00 20.00 C ATOM 0 H THR A 8 0.073 8.225 -15.070 1.00 20.00 H new ATOM 0 HA THR A 8 -0.752 11.115 -14.921 1.00 20.00 H new ATOM 0 HB THR A 8 -0.773 11.065 -17.360 1.00 20.00 H new ATOM 0 HG1 THR A 8 0.007 8.969 -18.283 1.00 20.00 H new ATOM 0 HG21 THR A 8 1.621 10.672 -17.839 1.00 20.00 H new ATOM 0 HG22 THR A 8 1.440 11.515 -16.282 1.00 20.00 H new ATOM 0 HG23 THR A 8 1.791 9.771 -16.313 1.00 20.00 H new ATOM 114 N THR A 9 -2.376 8.341 -15.356 1.00 20.00 N ATOM 115 CA THR A 9 -3.720 7.690 -15.396 1.00 20.00 C ATOM 116 C THR A 9 -3.736 6.543 -14.371 1.00 20.00 C ATOM 117 O THR A 9 -2.780 5.810 -14.230 1.00 20.00 O ATOM 118 CB THR A 9 -3.984 7.129 -16.804 1.00 20.00 C ATOM 119 OG1 THR A 9 -2.886 6.264 -17.045 1.00 20.00 O ATOM 120 CG2 THR A 9 -3.855 8.202 -17.894 1.00 20.00 C ATOM 0 H THR A 9 -1.598 7.694 -15.230 1.00 20.00 H new ATOM 0 HA THR A 9 -4.495 8.418 -15.156 1.00 20.00 H new ATOM 0 HB THR A 9 -4.981 6.690 -16.838 1.00 20.00 H new ATOM 0 HG1 THR A 9 -2.978 5.858 -17.932 1.00 20.00 H new ATOM 0 HG21 THR A 9 -4.051 7.756 -18.869 1.00 20.00 H new ATOM 0 HG22 THR A 9 -4.576 8.998 -17.708 1.00 20.00 H new ATOM 0 HG23 THR A 9 -2.847 8.615 -17.880 1.00 20.00 H new ATOM 128 N SER A 10 -4.834 6.406 -13.679 1.00 20.00 N ATOM 129 CA SER A 10 -4.966 5.329 -12.646 1.00 20.00 C ATOM 130 C SER A 10 -4.733 3.910 -13.181 1.00 20.00 C ATOM 131 O SER A 10 -4.447 2.993 -12.435 1.00 20.00 O ATOM 132 CB SER A 10 -6.368 5.432 -12.048 1.00 20.00 C ATOM 133 OG SER A 10 -7.214 5.175 -13.159 1.00 20.00 O ATOM 0 H SER A 10 -5.657 6.999 -13.784 1.00 20.00 H new ATOM 0 HA SER A 10 -4.186 5.488 -11.902 1.00 20.00 H new ATOM 0 HB2 SER A 10 -6.520 4.705 -11.250 1.00 20.00 H new ATOM 0 HB3 SER A 10 -6.552 6.418 -11.621 1.00 20.00 H new ATOM 0 HG SER A 10 -8.151 5.217 -12.874 1.00 20.00 H new ATOM 139 N LYS A 11 -4.857 3.767 -14.471 1.00 20.00 N ATOM 140 CA LYS A 11 -4.659 2.433 -15.103 1.00 20.00 C ATOM 141 C LYS A 11 -3.254 1.904 -14.761 1.00 20.00 C ATOM 142 O LYS A 11 -3.028 0.715 -14.660 1.00 20.00 O ATOM 143 CB LYS A 11 -4.860 2.642 -16.604 1.00 20.00 C ATOM 144 CG LYS A 11 -5.075 1.322 -17.343 1.00 20.00 C ATOM 145 CD LYS A 11 -5.190 1.669 -18.824 1.00 20.00 C ATOM 146 CE LYS A 11 -5.588 0.426 -19.609 1.00 20.00 C ATOM 147 NZ LYS A 11 -5.492 0.720 -21.066 1.00 20.00 N ATOM 0 H LYS A 11 -5.088 4.521 -15.118 1.00 20.00 H new ATOM 0 HA LYS A 11 -5.363 1.685 -14.739 1.00 20.00 H new ATOM 0 HB2 LYS A 11 -5.719 3.293 -16.767 1.00 20.00 H new ATOM 0 HB3 LYS A 11 -3.990 3.152 -17.019 1.00 20.00 H new ATOM 0 HG2 LYS A 11 -4.243 0.639 -17.168 1.00 20.00 H new ATOM 0 HG3 LYS A 11 -5.977 0.822 -16.990 1.00 20.00 H new ATOM 0 HD2 LYS A 11 -5.931 2.455 -18.967 1.00 20.00 H new ATOM 0 HD3 LYS A 11 -4.240 2.056 -19.192 1.00 20.00 H new ATOM 0 HE2 LYS A 11 -4.936 -0.408 -19.350 1.00 20.00 H new ATOM 0 HE3 LYS A 11 -6.604 0.128 -19.351 1.00 20.00 H new ATOM 0 HZ1 LYS A 11 -5.762 -0.125 -21.609 1.00 20.00 H new ATOM 0 HZ2 LYS A 11 -6.132 1.505 -21.305 1.00 20.00 H new ATOM 0 HZ3 LYS A 11 -4.515 0.986 -21.303 1.00 20.00 H new ATOM 161 N GLU A 12 -2.343 2.820 -14.576 1.00 20.00 N ATOM 162 CA GLU A 12 -0.941 2.441 -14.241 1.00 20.00 C ATOM 163 C GLU A 12 -0.831 2.010 -12.788 1.00 20.00 C ATOM 164 O GLU A 12 -0.260 0.983 -12.470 1.00 20.00 O ATOM 165 CB GLU A 12 -0.073 3.684 -14.569 1.00 20.00 C ATOM 166 CG GLU A 12 1.355 3.631 -13.975 1.00 20.00 C ATOM 167 CD GLU A 12 2.174 2.464 -14.534 1.00 20.00 C ATOM 168 OE1 GLU A 12 1.896 2.063 -15.653 1.00 20.00 O ATOM 169 OE2 GLU A 12 3.045 2.040 -13.793 1.00 20.00 O ATOM 0 H GLU A 12 -2.512 3.824 -14.643 1.00 20.00 H new ATOM 0 HA GLU A 12 -0.598 1.583 -14.819 1.00 20.00 H new ATOM 0 HB2 GLU A 12 -0.001 3.788 -15.652 1.00 20.00 H new ATOM 0 HB3 GLU A 12 -0.578 4.575 -14.196 1.00 20.00 H new ATOM 0 HG2 GLU A 12 1.870 4.568 -14.188 1.00 20.00 H new ATOM 0 HG3 GLU A 12 1.292 3.541 -12.891 1.00 20.00 H new ATOM 176 N CYS A 13 -1.400 2.822 -11.945 1.00 20.00 N ATOM 177 CA CYS A 13 -1.359 2.508 -10.495 1.00 20.00 C ATOM 178 C CYS A 13 -1.815 1.090 -10.179 1.00 20.00 C ATOM 179 O CYS A 13 -1.199 0.409 -9.386 1.00 20.00 O ATOM 180 CB CYS A 13 -2.266 3.418 -9.718 1.00 20.00 C ATOM 181 SG CYS A 13 -1.789 5.105 -9.327 1.00 20.00 S ATOM 0 H CYS A 13 -1.888 3.682 -12.195 1.00 20.00 H new ATOM 0 HA CYS A 13 -0.314 2.636 -10.212 1.00 20.00 H new ATOM 0 HB2 CYS A 13 -3.206 3.473 -10.267 1.00 20.00 H new ATOM 0 HB3 CYS A 13 -2.479 2.921 -8.771 1.00 20.00 H new ATOM 186 N TRP A 14 -2.878 0.684 -10.819 1.00 20.00 N ATOM 187 CA TRP A 14 -3.391 -0.693 -10.551 1.00 20.00 C ATOM 188 C TRP A 14 -2.400 -1.809 -10.844 1.00 20.00 C ATOM 189 O TRP A 14 -2.132 -2.608 -9.967 1.00 20.00 O ATOM 190 CB TRP A 14 -4.667 -0.927 -11.370 1.00 20.00 C ATOM 191 CG TRP A 14 -5.853 -0.435 -10.528 1.00 20.00 C ATOM 192 CD1 TRP A 14 -6.048 0.842 -10.099 1.00 20.00 C ATOM 193 CD2 TRP A 14 -6.872 -1.207 -10.084 1.00 20.00 C ATOM 194 NE1 TRP A 14 -7.176 0.759 -9.420 1.00 20.00 N ATOM 195 CE2 TRP A 14 -7.748 -0.433 -9.353 1.00 20.00 C ATOM 196 CE3 TRP A 14 -7.130 -2.557 -10.245 1.00 20.00 C ATOM 197 CZ2 TRP A 14 -8.874 -1.001 -8.790 1.00 20.00 C ATOM 198 CZ3 TRP A 14 -8.253 -3.127 -9.682 1.00 20.00 C ATOM 199 CH2 TRP A 14 -9.128 -2.347 -8.953 1.00 20.00 C ATOM 0 H TRP A 14 -3.404 1.230 -11.501 1.00 20.00 H new ATOM 0 HA TRP A 14 -3.584 -0.735 -9.479 1.00 20.00 H new ATOM 0 HB2 TRP A 14 -4.619 -0.388 -12.316 1.00 20.00 H new ATOM 0 HB3 TRP A 14 -4.780 -1.984 -11.610 1.00 20.00 H new ATOM 0 HD1 TRP A 14 -5.430 1.711 -10.272 1.00 20.00 H new ATOM 0 HE1 TRP A 14 -7.588 1.575 -8.968 1.00 20.00 H new ATOM 0 HE3 TRP A 14 -6.447 -3.169 -10.816 1.00 20.00 H new ATOM 0 HZ2 TRP A 14 -9.558 -0.389 -8.220 1.00 20.00 H new ATOM 0 HZ3 TRP A 14 -8.447 -4.181 -9.811 1.00 20.00 H new ATOM 0 HH2 TRP A 14 -10.009 -2.789 -8.512 1.00 20.00 H new ATOM 210 N SER A 15 -1.876 -1.848 -12.040 1.00 20.00 N ATOM 211 CA SER A 15 -0.898 -2.932 -12.359 1.00 20.00 C ATOM 212 C SER A 15 0.202 -2.978 -11.291 1.00 20.00 C ATOM 213 O SER A 15 0.500 -4.018 -10.735 1.00 20.00 O ATOM 214 CB SER A 15 -0.262 -2.657 -13.717 1.00 20.00 C ATOM 215 OG SER A 15 0.581 -3.784 -13.907 1.00 20.00 O ATOM 0 H SER A 15 -2.076 -1.193 -12.796 1.00 20.00 H new ATOM 0 HA SER A 15 -1.422 -3.888 -12.380 1.00 20.00 H new ATOM 0 HB2 SER A 15 -1.011 -2.575 -14.505 1.00 20.00 H new ATOM 0 HB3 SER A 15 0.303 -1.725 -13.717 1.00 20.00 H new ATOM 0 HG SER A 15 1.044 -3.705 -14.767 1.00 20.00 H new ATOM 221 N VAL A 16 0.765 -1.827 -11.040 1.00 20.00 N ATOM 222 CA VAL A 16 1.850 -1.723 -10.023 1.00 20.00 C ATOM 223 C VAL A 16 1.421 -2.284 -8.670 1.00 20.00 C ATOM 224 O VAL A 16 2.009 -3.225 -8.174 1.00 20.00 O ATOM 225 CB VAL A 16 2.230 -0.248 -9.887 1.00 20.00 C ATOM 226 CG1 VAL A 16 3.294 -0.094 -8.798 1.00 20.00 C ATOM 227 CG2 VAL A 16 2.808 0.236 -11.215 1.00 20.00 C ATOM 0 H VAL A 16 0.518 -0.950 -11.498 1.00 20.00 H new ATOM 0 HA VAL A 16 2.704 -2.315 -10.352 1.00 20.00 H new ATOM 0 HB VAL A 16 1.348 0.336 -9.623 1.00 20.00 H new ATOM 0 HG11 VAL A 16 3.565 0.957 -8.701 1.00 20.00 H new ATOM 0 HG12 VAL A 16 2.898 -0.456 -7.849 1.00 20.00 H new ATOM 0 HG13 VAL A 16 4.177 -0.673 -9.068 1.00 20.00 H new ATOM 0 HG21 VAL A 16 3.083 1.287 -11.131 1.00 20.00 H new ATOM 0 HG22 VAL A 16 3.692 -0.352 -11.463 1.00 20.00 H new ATOM 0 HG23 VAL A 16 2.062 0.118 -12.001 1.00 20.00 H new ATOM 237 N CYS A 17 0.400 -1.692 -8.105 1.00 20.00 N ATOM 238 CA CYS A 17 -0.086 -2.166 -6.781 1.00 20.00 C ATOM 239 C CYS A 17 -0.296 -3.687 -6.762 1.00 20.00 C ATOM 240 O CYS A 17 0.205 -4.342 -5.877 1.00 20.00 O ATOM 241 CB CYS A 17 -1.410 -1.458 -6.448 1.00 20.00 C ATOM 242 SG CYS A 17 -1.431 0.353 -6.371 1.00 20.00 S ATOM 0 H CYS A 17 -0.114 -0.906 -8.503 1.00 20.00 H new ATOM 0 HA CYS A 17 0.672 -1.927 -6.035 1.00 20.00 H new ATOM 0 HB2 CYS A 17 -2.146 -1.766 -7.191 1.00 20.00 H new ATOM 0 HB3 CYS A 17 -1.753 -1.834 -5.484 1.00 20.00 H new ATOM 247 N GLN A 18 -1.010 -4.218 -7.721 1.00 20.00 N ATOM 248 CA GLN A 18 -1.257 -5.694 -7.765 1.00 20.00 C ATOM 249 C GLN A 18 0.034 -6.530 -7.723 1.00 20.00 C ATOM 250 O GLN A 18 0.200 -7.370 -6.862 1.00 20.00 O ATOM 251 CB GLN A 18 -2.017 -6.036 -9.055 1.00 20.00 C ATOM 252 CG GLN A 18 -3.476 -5.552 -9.016 1.00 20.00 C ATOM 253 CD GLN A 18 -4.324 -6.544 -8.206 1.00 20.00 C ATOM 254 OE1 GLN A 18 -4.072 -6.811 -7.049 1.00 20.00 O ATOM 255 NE2 GLN A 18 -5.347 -7.122 -8.774 1.00 20.00 N ATOM 0 H GLN A 18 -1.436 -3.690 -8.482 1.00 20.00 H new ATOM 0 HA GLN A 18 -1.835 -5.944 -6.875 1.00 20.00 H new ATOM 0 HB2 GLN A 18 -1.508 -5.582 -9.905 1.00 20.00 H new ATOM 0 HB3 GLN A 18 -1.998 -7.115 -9.211 1.00 20.00 H new ATOM 0 HG2 GLN A 18 -3.529 -4.560 -8.567 1.00 20.00 H new ATOM 0 HG3 GLN A 18 -3.868 -5.465 -10.029 1.00 20.00 H new ATOM 0 HE21 GLN A 18 -5.577 -6.912 -9.745 1.00 20.00 H new ATOM 0 HE22 GLN A 18 -5.917 -7.784 -8.247 1.00 20.00 H new ATOM 264 N ARG A 19 0.907 -6.277 -8.660 1.00 20.00 N ATOM 265 CA ARG A 19 2.197 -7.030 -8.718 1.00 20.00 C ATOM 266 C ARG A 19 3.013 -6.962 -7.409 1.00 20.00 C ATOM 267 O ARG A 19 3.456 -7.972 -6.900 1.00 20.00 O ATOM 268 CB ARG A 19 3.042 -6.454 -9.860 1.00 20.00 C ATOM 269 CG ARG A 19 3.015 -7.284 -11.169 1.00 20.00 C ATOM 270 CD ARG A 19 1.603 -7.551 -11.716 1.00 20.00 C ATOM 271 NE ARG A 19 1.148 -8.877 -11.198 1.00 20.00 N ATOM 272 CZ ARG A 19 0.100 -9.471 -11.710 1.00 20.00 C ATOM 273 NH1 ARG A 19 -0.560 -8.905 -12.684 1.00 20.00 N ATOM 274 NH2 ARG A 19 -0.258 -10.632 -11.230 1.00 20.00 N ATOM 0 H ARG A 19 0.783 -5.578 -9.392 1.00 20.00 H new ATOM 0 HA ARG A 19 1.951 -8.080 -8.879 1.00 20.00 H new ATOM 0 HB2 ARG A 19 2.693 -5.445 -10.079 1.00 20.00 H new ATOM 0 HB3 ARG A 19 4.075 -6.368 -9.522 1.00 20.00 H new ATOM 0 HG2 ARG A 19 3.594 -6.761 -11.930 1.00 20.00 H new ATOM 0 HG3 ARG A 19 3.510 -8.239 -10.991 1.00 20.00 H new ATOM 0 HD2 ARG A 19 0.918 -6.764 -11.401 1.00 20.00 H new ATOM 0 HD3 ARG A 19 1.611 -7.550 -12.806 1.00 20.00 H new ATOM 0 HE ARG A 19 1.660 -9.324 -10.437 1.00 20.00 H new ATOM 0 HH11 ARG A 19 -0.259 -8.000 -13.046 1.00 20.00 H new ATOM 0 HH12 ARG A 19 -1.377 -9.368 -13.083 1.00 20.00 H new ATOM 0 HH21 ARG A 19 0.276 -11.057 -10.472 1.00 20.00 H new ATOM 0 HH22 ARG A 19 -1.071 -11.114 -11.613 1.00 20.00 H new ATOM 288 N LEU A 20 3.185 -5.768 -6.906 1.00 20.00 N ATOM 289 CA LEU A 20 3.966 -5.567 -5.643 1.00 20.00 C ATOM 290 C LEU A 20 3.307 -6.029 -4.338 1.00 20.00 C ATOM 291 O LEU A 20 3.931 -6.717 -3.554 1.00 20.00 O ATOM 292 CB LEU A 20 4.301 -4.078 -5.479 1.00 20.00 C ATOM 293 CG LEU A 20 5.566 -3.659 -6.249 1.00 20.00 C ATOM 294 CD1 LEU A 20 5.447 -3.980 -7.749 1.00 20.00 C ATOM 295 CD2 LEU A 20 5.746 -2.139 -6.109 1.00 20.00 C ATOM 0 H LEU A 20 2.815 -4.912 -7.319 1.00 20.00 H new ATOM 0 HA LEU A 20 4.840 -6.204 -5.780 1.00 20.00 H new ATOM 0 HB2 LEU A 20 3.457 -3.481 -5.825 1.00 20.00 H new ATOM 0 HB3 LEU A 20 4.436 -3.856 -4.420 1.00 20.00 H new ATOM 0 HG LEU A 20 6.411 -4.208 -5.834 1.00 20.00 H new ATOM 0 HD11 LEU A 20 6.358 -3.670 -8.261 1.00 20.00 H new ATOM 0 HD12 LEU A 20 5.303 -5.052 -7.881 1.00 20.00 H new ATOM 0 HD13 LEU A 20 4.595 -3.445 -8.169 1.00 20.00 H new ATOM 0 HD21 LEU A 20 6.639 -1.827 -6.650 1.00 20.00 H new ATOM 0 HD22 LEU A 20 4.875 -1.630 -6.522 1.00 20.00 H new ATOM 0 HD23 LEU A 20 5.851 -1.881 -5.055 1.00 20.00 H new ATOM 307 N HIS A 21 2.074 -5.644 -4.138 1.00 20.00 N ATOM 308 CA HIS A 21 1.343 -6.028 -2.892 1.00 20.00 C ATOM 309 C HIS A 21 -0.025 -6.639 -3.225 1.00 20.00 C ATOM 310 O HIS A 21 -0.578 -6.410 -4.282 1.00 20.00 O ATOM 311 CB HIS A 21 1.163 -4.759 -2.034 1.00 20.00 C ATOM 312 CG HIS A 21 2.504 -4.014 -1.961 1.00 20.00 C ATOM 313 ND1 HIS A 21 3.659 -4.566 -1.767 1.00 20.00 N ATOM 314 CD2 HIS A 21 2.798 -2.662 -2.092 1.00 20.00 C ATOM 315 CE1 HIS A 21 4.586 -3.661 -1.778 1.00 20.00 C ATOM 316 NE2 HIS A 21 4.095 -2.464 -1.975 1.00 20.00 N ATOM 0 H HIS A 21 1.536 -5.074 -4.791 1.00 20.00 H new ATOM 0 HA HIS A 21 1.915 -6.779 -2.347 1.00 20.00 H new ATOM 0 HB2 HIS A 21 0.398 -4.116 -2.468 1.00 20.00 H new ATOM 0 HB3 HIS A 21 0.825 -5.026 -1.033 1.00 20.00 H new ATOM 0 HD1 HIS A 21 3.816 -5.564 -1.627 1.00 20.00 H new ATOM 0 HD2 HIS A 21 2.068 -1.885 -2.265 1.00 20.00 H new ATOM 0 HE1 HIS A 21 5.637 -3.869 -1.641 1.00 20.00 H new ATOM 324 N ASN A 22 -0.528 -7.407 -2.295 1.00 20.00 N ATOM 325 CA ASN A 22 -1.854 -8.068 -2.484 1.00 20.00 C ATOM 326 C ASN A 22 -2.986 -7.052 -2.238 1.00 20.00 C ATOM 327 O ASN A 22 -3.615 -7.049 -1.199 1.00 20.00 O ATOM 328 CB ASN A 22 -1.939 -9.247 -1.490 1.00 20.00 C ATOM 329 CG ASN A 22 -3.223 -10.056 -1.703 1.00 20.00 C ATOM 330 OD1 ASN A 22 -4.258 -9.776 -1.131 1.00 20.00 O ATOM 331 ND2 ASN A 22 -3.189 -11.074 -2.520 1.00 20.00 N ATOM 0 H ASN A 22 -0.073 -7.607 -1.404 1.00 20.00 H new ATOM 0 HA ASN A 22 -1.962 -8.439 -3.503 1.00 20.00 H new ATOM 0 HB2 ASN A 22 -1.072 -9.895 -1.615 1.00 20.00 H new ATOM 0 HB3 ASN A 22 -1.909 -8.868 -0.468 1.00 20.00 H new ATOM 0 HD21 ASN A 22 -4.029 -11.631 -2.676 1.00 20.00 H new ATOM 0 HD22 ASN A 22 -2.322 -11.312 -3.002 1.00 20.00 H new ATOM 338 N THR A 23 -3.213 -6.217 -3.215 1.00 20.00 N ATOM 339 CA THR A 23 -4.282 -5.184 -3.102 1.00 20.00 C ATOM 340 C THR A 23 -4.670 -4.754 -4.517 1.00 20.00 C ATOM 341 O THR A 23 -3.852 -4.718 -5.415 1.00 20.00 O ATOM 342 CB THR A 23 -3.750 -3.972 -2.287 1.00 20.00 C ATOM 343 OG1 THR A 23 -4.859 -3.085 -2.217 1.00 20.00 O ATOM 344 CG2 THR A 23 -2.716 -3.157 -3.060 1.00 20.00 C ATOM 0 H THR A 23 -2.698 -6.206 -4.096 1.00 20.00 H new ATOM 0 HA THR A 23 -5.155 -5.583 -2.585 1.00 20.00 H new ATOM 0 HB THR A 23 -3.325 -4.333 -1.350 1.00 20.00 H new ATOM 0 HG1 THR A 23 -4.680 -2.390 -1.549 1.00 20.00 H new ATOM 0 HG21 THR A 23 -2.377 -2.323 -2.446 1.00 20.00 H new ATOM 0 HG22 THR A 23 -1.866 -3.792 -3.311 1.00 20.00 H new ATOM 0 HG23 THR A 23 -3.166 -2.774 -3.976 1.00 20.00 H new ATOM 352 N SER A 24 -5.928 -4.439 -4.656 1.00 20.00 N ATOM 353 CA SER A 24 -6.474 -4.004 -5.978 1.00 20.00 C ATOM 354 C SER A 24 -6.709 -2.496 -5.995 1.00 20.00 C ATOM 355 O SER A 24 -6.510 -1.848 -7.004 1.00 20.00 O ATOM 356 CB SER A 24 -7.804 -4.707 -6.249 1.00 20.00 C ATOM 357 OG SER A 24 -7.495 -6.089 -6.277 1.00 20.00 O ATOM 0 H SER A 24 -6.613 -4.464 -3.900 1.00 20.00 H new ATOM 0 HA SER A 24 -5.747 -4.266 -6.746 1.00 20.00 H new ATOM 0 HB2 SER A 24 -8.534 -4.482 -5.471 1.00 20.00 H new ATOM 0 HB3 SER A 24 -8.236 -4.381 -7.195 1.00 20.00 H new ATOM 0 HG SER A 24 -8.312 -6.603 -6.447 1.00 20.00 H new ATOM 363 N ARG A 25 -7.132 -1.980 -4.871 1.00 20.00 N ATOM 364 CA ARG A 25 -7.399 -0.516 -4.770 1.00 20.00 C ATOM 365 C ARG A 25 -6.119 0.287 -5.007 1.00 20.00 C ATOM 366 O ARG A 25 -5.102 0.056 -4.381 1.00 20.00 O ATOM 367 CB ARG A 25 -7.952 -0.195 -3.372 1.00 20.00 C ATOM 368 CG ARG A 25 -9.411 -0.665 -3.224 1.00 20.00 C ATOM 369 CD ARG A 25 -10.364 0.244 -4.025 1.00 20.00 C ATOM 370 NE ARG A 25 -11.740 -0.312 -3.847 1.00 20.00 N ATOM 371 CZ ARG A 25 -12.807 0.421 -4.039 1.00 20.00 C ATOM 372 NH1 ARG A 25 -12.691 1.674 -4.392 1.00 20.00 N ATOM 373 NH2 ARG A 25 -13.973 -0.138 -3.864 1.00 20.00 N ATOM 0 H ARG A 25 -7.304 -2.511 -4.017 1.00 20.00 H new ATOM 0 HA ARG A 25 -8.128 -0.241 -5.533 1.00 20.00 H new ATOM 0 HB2 ARG A 25 -7.334 -0.678 -2.615 1.00 20.00 H new ATOM 0 HB3 ARG A 25 -7.894 0.879 -3.194 1.00 20.00 H new ATOM 0 HG2 ARG A 25 -9.503 -1.693 -3.573 1.00 20.00 H new ATOM 0 HG3 ARG A 25 -9.695 -0.659 -2.172 1.00 20.00 H new ATOM 0 HD2 ARG A 25 -10.312 1.271 -3.665 1.00 20.00 H new ATOM 0 HD3 ARG A 25 -10.087 0.261 -5.079 1.00 20.00 H new ATOM 0 HE ARG A 25 -11.850 -1.287 -3.569 1.00 20.00 H new ATOM 0 HH11 ARG A 25 -11.766 2.085 -4.519 1.00 20.00 H new ATOM 0 HH12 ARG A 25 -13.526 2.241 -4.541 1.00 20.00 H new ATOM 0 HH21 ARG A 25 -14.032 -1.118 -3.586 1.00 20.00 H new ATOM 0 HH22 ARG A 25 -14.825 0.405 -4.005 1.00 20.00 H new ATOM 387 N GLY A 26 -6.225 1.213 -5.921 1.00 20.00 N ATOM 388 CA GLY A 26 -5.059 2.076 -6.258 1.00 20.00 C ATOM 389 C GLY A 26 -5.547 3.340 -6.970 1.00 20.00 C ATOM 390 O GLY A 26 -6.498 3.293 -7.725 1.00 20.00 O ATOM 0 H GLY A 26 -7.074 1.409 -6.451 1.00 20.00 H new ATOM 0 HA2 GLY A 26 -4.517 2.343 -5.351 1.00 20.00 H new ATOM 0 HA3 GLY A 26 -4.363 1.532 -6.897 1.00 20.00 H new ATOM 394 N LYS A 27 -4.886 4.435 -6.709 1.00 20.00 N ATOM 395 CA LYS A 27 -5.281 5.723 -7.347 1.00 20.00 C ATOM 396 C LYS A 27 -4.065 6.647 -7.423 1.00 20.00 C ATOM 397 O LYS A 27 -3.096 6.443 -6.721 1.00 20.00 O ATOM 398 CB LYS A 27 -6.414 6.347 -6.513 1.00 20.00 C ATOM 399 CG LYS A 27 -6.122 6.181 -5.004 1.00 20.00 C ATOM 400 CD LYS A 27 -7.282 6.791 -4.194 1.00 20.00 C ATOM 401 CE LYS A 27 -7.132 8.314 -4.107 1.00 20.00 C ATOM 402 NZ LYS A 27 -5.981 8.650 -3.222 1.00 20.00 N ATOM 0 H LYS A 27 -4.086 4.493 -6.079 1.00 20.00 H new ATOM 0 HA LYS A 27 -5.639 5.562 -8.364 1.00 20.00 H new ATOM 0 HB2 LYS A 27 -6.515 7.405 -6.757 1.00 20.00 H new ATOM 0 HB3 LYS A 27 -7.363 5.871 -6.762 1.00 20.00 H new ATOM 0 HG2 LYS A 27 -6.006 5.126 -4.758 1.00 20.00 H new ATOM 0 HG3 LYS A 27 -5.184 6.673 -4.746 1.00 20.00 H new ATOM 0 HD2 LYS A 27 -8.233 6.539 -4.663 1.00 20.00 H new ATOM 0 HD3 LYS A 27 -7.298 6.363 -3.192 1.00 20.00 H new ATOM 0 HE2 LYS A 27 -6.974 8.732 -5.101 1.00 20.00 H new ATOM 0 HE3 LYS A 27 -8.047 8.759 -3.716 1.00 20.00 H new ATOM 0 HZ1 LYS A 27 -6.213 9.490 -2.654 1.00 20.00 H new ATOM 0 HZ2 LYS A 27 -5.784 7.848 -2.590 1.00 20.00 H new ATOM 0 HZ3 LYS A 27 -5.142 8.847 -3.804 1.00 20.00 H new ATOM 416 N CYS A 28 -4.139 7.639 -8.270 1.00 20.00 N ATOM 417 CA CYS A 28 -2.998 8.597 -8.431 1.00 20.00 C ATOM 418 C CYS A 28 -3.203 10.032 -7.885 1.00 20.00 C ATOM 419 O CYS A 28 -4.246 10.625 -8.077 1.00 20.00 O ATOM 420 CB CYS A 28 -2.696 8.628 -9.928 1.00 20.00 C ATOM 421 SG CYS A 28 -1.286 9.602 -10.497 1.00 20.00 S ATOM 0 H CYS A 28 -4.946 7.831 -8.863 1.00 20.00 H new ATOM 0 HA CYS A 28 -2.175 8.233 -7.816 1.00 20.00 H new ATOM 0 HB2 CYS A 28 -2.545 7.600 -10.258 1.00 20.00 H new ATOM 0 HB3 CYS A 28 -3.584 8.999 -10.439 1.00 20.00 H new ATOM 426 N MET A 29 -2.193 10.550 -7.217 1.00 20.00 N ATOM 427 CA MET A 29 -2.253 11.929 -6.640 1.00 20.00 C ATOM 428 C MET A 29 -1.245 12.634 -7.550 1.00 20.00 C ATOM 429 O MET A 29 -0.269 12.008 -7.924 1.00 20.00 O ATOM 430 CB MET A 29 -1.775 11.896 -5.176 1.00 20.00 C ATOM 431 CG MET A 29 -2.099 13.220 -4.457 1.00 20.00 C ATOM 432 SD MET A 29 -1.545 13.385 -2.740 1.00 20.00 S ATOM 433 CE MET A 29 -1.157 15.156 -2.693 1.00 20.00 C ATOM 0 H MET A 29 -1.314 10.061 -7.047 1.00 20.00 H new ATOM 0 HA MET A 29 -3.236 12.399 -6.611 1.00 20.00 H new ATOM 0 HB2 MET A 29 -2.253 11.068 -4.653 1.00 20.00 H new ATOM 0 HB3 MET A 29 -0.701 11.715 -5.145 1.00 20.00 H new ATOM 0 HG2 MET A 29 -1.660 14.034 -5.034 1.00 20.00 H new ATOM 0 HG3 MET A 29 -3.180 13.361 -4.479 1.00 20.00 H new ATOM 0 HE1 MET A 29 -1.076 15.483 -1.656 1.00 20.00 H new ATOM 0 HE2 MET A 29 -0.211 15.335 -3.205 1.00 20.00 H new ATOM 0 HE3 MET A 29 -1.950 15.715 -3.190 1.00 20.00 H new ATOM 443 N ASN A 30 -1.481 13.885 -7.866 1.00 20.00 N ATOM 444 CA ASN A 30 -0.549 14.647 -8.768 1.00 20.00 C ATOM 445 C ASN A 30 0.929 14.457 -8.452 1.00 20.00 C ATOM 446 O ASN A 30 1.786 14.628 -9.297 1.00 20.00 O ATOM 447 CB ASN A 30 -0.864 16.137 -8.682 1.00 20.00 C ATOM 448 CG ASN A 30 -2.285 16.352 -9.192 1.00 20.00 C ATOM 449 OD1 ASN A 30 -2.504 16.842 -10.281 1.00 20.00 O ATOM 450 ND2 ASN A 30 -3.277 15.991 -8.428 1.00 20.00 N ATOM 0 H ASN A 30 -2.286 14.418 -7.536 1.00 20.00 H new ATOM 0 HA ASN A 30 -0.716 14.247 -9.768 1.00 20.00 H new ATOM 0 HB2 ASN A 30 -0.772 16.487 -7.654 1.00 20.00 H new ATOM 0 HB3 ASN A 30 -0.155 16.711 -9.278 1.00 20.00 H new ATOM 0 HD21 ASN A 30 -4.238 16.120 -8.745 1.00 20.00 H new ATOM 0 HD22 ASN A 30 -3.093 15.579 -7.513 1.00 20.00 H new ATOM 457 N LYS A 31 1.183 14.102 -7.230 1.00 20.00 N ATOM 458 CA LYS A 31 2.583 13.884 -6.813 1.00 20.00 C ATOM 459 C LYS A 31 3.083 12.487 -7.245 1.00 20.00 C ATOM 460 O LYS A 31 4.138 12.384 -7.837 1.00 20.00 O ATOM 461 CB LYS A 31 2.634 14.055 -5.294 1.00 20.00 C ATOM 462 CG LYS A 31 2.898 15.536 -4.895 1.00 20.00 C ATOM 463 CD LYS A 31 1.823 16.524 -5.423 1.00 20.00 C ATOM 464 CE LYS A 31 2.159 17.931 -4.878 1.00 20.00 C ATOM 465 NZ LYS A 31 1.232 18.959 -5.442 1.00 20.00 N ATOM 0 H LYS A 31 0.481 13.954 -6.505 1.00 20.00 H new ATOM 0 HA LYS A 31 3.244 14.605 -7.295 1.00 20.00 H new ATOM 0 HB2 LYS A 31 1.692 13.722 -4.858 1.00 20.00 H new ATOM 0 HB3 LYS A 31 3.419 13.421 -4.882 1.00 20.00 H new ATOM 0 HG2 LYS A 31 2.943 15.608 -3.808 1.00 20.00 H new ATOM 0 HG3 LYS A 31 3.874 15.837 -5.275 1.00 20.00 H new ATOM 0 HD2 LYS A 31 1.813 16.530 -6.513 1.00 20.00 H new ATOM 0 HD3 LYS A 31 0.829 16.216 -5.097 1.00 20.00 H new ATOM 0 HE2 LYS A 31 2.088 17.930 -3.790 1.00 20.00 H new ATOM 0 HE3 LYS A 31 3.188 18.187 -5.130 1.00 20.00 H new ATOM 0 HZ1 LYS A 31 1.478 19.895 -5.061 1.00 20.00 H new ATOM 0 HZ2 LYS A 31 1.319 18.973 -6.478 1.00 20.00 H new ATOM 0 HZ3 LYS A 31 0.253 18.725 -5.180 1.00 20.00 H new ATOM 479 N LYS A 32 2.343 11.443 -6.953 1.00 20.00 N ATOM 480 CA LYS A 32 2.800 10.063 -7.349 1.00 20.00 C ATOM 481 C LYS A 32 1.615 9.097 -7.133 1.00 20.00 C ATOM 482 O LYS A 32 0.543 9.530 -6.762 1.00 20.00 O ATOM 483 CB LYS A 32 4.036 9.665 -6.468 1.00 20.00 C ATOM 484 CG LYS A 32 5.360 9.587 -7.318 1.00 20.00 C ATOM 485 CD LYS A 32 6.618 9.871 -6.451 1.00 20.00 C ATOM 486 CE LYS A 32 6.728 11.374 -6.084 1.00 20.00 C ATOM 487 NZ LYS A 32 7.005 12.194 -7.299 1.00 20.00 N ATOM 0 H LYS A 32 1.450 11.481 -6.462 1.00 20.00 H new ATOM 0 HA LYS A 32 3.107 10.023 -8.394 1.00 20.00 H new ATOM 0 HB2 LYS A 32 4.161 10.393 -5.667 1.00 20.00 H new ATOM 0 HB3 LYS A 32 3.850 8.700 -5.996 1.00 20.00 H new ATOM 0 HG2 LYS A 32 5.445 8.598 -7.769 1.00 20.00 H new ATOM 0 HG3 LYS A 32 5.311 10.307 -8.135 1.00 20.00 H new ATOM 0 HD2 LYS A 32 6.575 9.275 -5.539 1.00 20.00 H new ATOM 0 HD3 LYS A 32 7.512 9.561 -6.992 1.00 20.00 H new ATOM 0 HE2 LYS A 32 5.802 11.708 -5.617 1.00 20.00 H new ATOM 0 HE3 LYS A 32 7.524 11.518 -5.353 1.00 20.00 H new ATOM 0 HZ1 LYS A 32 7.497 13.068 -7.023 1.00 20.00 H new ATOM 0 HZ2 LYS A 32 7.603 11.652 -7.955 1.00 20.00 H new ATOM 0 HZ3 LYS A 32 6.108 12.435 -7.767 1.00 20.00 H new ATOM 501 N CYS A 33 1.795 7.823 -7.367 1.00 20.00 N ATOM 502 CA CYS A 33 0.655 6.885 -7.151 1.00 20.00 C ATOM 503 C CYS A 33 0.596 6.405 -5.692 1.00 20.00 C ATOM 504 O CYS A 33 1.603 6.336 -5.015 1.00 20.00 O ATOM 505 CB CYS A 33 0.766 5.629 -8.004 1.00 20.00 C ATOM 506 SG CYS A 33 -0.682 4.598 -7.723 1.00 20.00 S ATOM 0 H CYS A 33 2.664 7.398 -7.692 1.00 20.00 H new ATOM 0 HA CYS A 33 -0.235 7.452 -7.423 1.00 20.00 H new ATOM 0 HB2 CYS A 33 0.839 5.896 -9.058 1.00 20.00 H new ATOM 0 HB3 CYS A 33 1.673 5.081 -7.750 1.00 20.00 H new ATOM 511 N ARG A 34 -0.594 6.080 -5.254 1.00 20.00 N ATOM 512 CA ARG A 34 -0.806 5.597 -3.864 1.00 20.00 C ATOM 513 C ARG A 34 -1.729 4.378 -3.937 1.00 20.00 C ATOM 514 O ARG A 34 -2.628 4.335 -4.752 1.00 20.00 O ATOM 515 CB ARG A 34 -1.437 6.747 -3.066 1.00 20.00 C ATOM 516 CG ARG A 34 -1.977 6.245 -1.717 1.00 20.00 C ATOM 517 CD ARG A 34 -2.339 7.458 -0.837 1.00 20.00 C ATOM 518 NE ARG A 34 -3.113 8.444 -1.654 1.00 20.00 N ATOM 519 CZ ARG A 34 -3.369 9.639 -1.183 1.00 20.00 C ATOM 520 NH1 ARG A 34 -2.946 9.973 0.009 1.00 20.00 N ATOM 521 NH2 ARG A 34 -4.045 10.470 -1.931 1.00 20.00 N ATOM 0 H ARG A 34 -1.443 6.132 -5.817 1.00 20.00 H new ATOM 0 HA ARG A 34 0.121 5.302 -3.372 1.00 20.00 H new ATOM 0 HB2 ARG A 34 -0.696 7.528 -2.898 1.00 20.00 H new ATOM 0 HB3 ARG A 34 -2.246 7.194 -3.643 1.00 20.00 H new ATOM 0 HG2 ARG A 34 -2.855 5.618 -1.873 1.00 20.00 H new ATOM 0 HG3 ARG A 34 -1.229 5.628 -1.218 1.00 20.00 H new ATOM 0 HD2 ARG A 34 -2.928 7.137 0.022 1.00 20.00 H new ATOM 0 HD3 ARG A 34 -1.434 7.922 -0.446 1.00 20.00 H new ATOM 0 HE ARG A 34 -3.443 8.184 -2.583 1.00 20.00 H new ATOM 0 HH11 ARG A 34 -2.418 9.303 0.569 1.00 20.00 H new ATOM 0 HH12 ARG A 34 -3.144 10.903 0.378 1.00 20.00 H new ATOM 0 HH21 ARG A 34 -4.360 10.182 -2.857 1.00 20.00 H new ATOM 0 HH22 ARG A 34 -4.258 11.407 -1.588 1.00 20.00 H new ATOM 535 N CYS A 35 -1.473 3.426 -3.081 1.00 20.00 N ATOM 536 CA CYS A 35 -2.289 2.179 -3.039 1.00 20.00 C ATOM 537 C CYS A 35 -2.800 2.091 -1.606 1.00 20.00 C ATOM 538 O CYS A 35 -2.595 2.995 -0.820 1.00 20.00 O ATOM 539 CB CYS A 35 -1.426 0.929 -3.336 1.00 20.00 C ATOM 540 SG CYS A 35 -0.320 0.899 -4.771 1.00 20.00 S ATOM 0 H CYS A 35 -0.718 3.461 -2.396 1.00 20.00 H new ATOM 0 HA CYS A 35 -3.085 2.209 -3.784 1.00 20.00 H new ATOM 0 HB2 CYS A 35 -0.814 0.743 -2.453 1.00 20.00 H new ATOM 0 HB3 CYS A 35 -2.107 0.084 -3.436 1.00 20.00 H new ATOM 545 N TYR A 36 -3.451 1.004 -1.304 1.00 20.00 N ATOM 546 CA TYR A 36 -3.987 0.818 0.070 1.00 20.00 C ATOM 547 C TYR A 36 -3.738 -0.611 0.534 1.00 20.00 C ATOM 548 O TYR A 36 -3.650 -1.529 -0.257 1.00 20.00 O ATOM 549 CB TYR A 36 -5.486 1.122 0.063 1.00 20.00 C ATOM 550 CG TYR A 36 -5.668 2.644 0.007 1.00 20.00 C ATOM 551 CD1 TYR A 36 -5.676 3.339 -1.189 1.00 20.00 C ATOM 552 CD2 TYR A 36 -5.824 3.343 1.183 1.00 20.00 C ATOM 553 CE1 TYR A 36 -5.835 4.713 -1.198 1.00 20.00 C ATOM 554 CE2 TYR A 36 -5.984 4.713 1.174 1.00 20.00 C ATOM 555 CZ TYR A 36 -5.991 5.411 -0.016 1.00 20.00 C ATOM 556 OH TYR A 36 -6.148 6.783 -0.019 1.00 20.00 O ATOM 0 H TYR A 36 -3.635 0.236 -1.950 1.00 20.00 H new ATOM 0 HA TYR A 36 -3.484 1.496 0.759 1.00 20.00 H new ATOM 0 HB2 TYR A 36 -5.965 0.650 -0.795 1.00 20.00 H new ATOM 0 HB3 TYR A 36 -5.960 0.715 0.956 1.00 20.00 H new ATOM 0 HD1 TYR A 36 -5.557 2.806 -2.121 1.00 20.00 H new ATOM 0 HD2 TYR A 36 -5.821 2.812 2.124 1.00 20.00 H new ATOM 0 HE1 TYR A 36 -5.837 5.245 -2.138 1.00 20.00 H new ATOM 0 HE2 TYR A 36 -6.105 5.244 2.107 1.00 20.00 H new ATOM 0 HH TYR A 36 -6.245 7.103 0.902 1.00 20.00 H new ATOM 566 N SER A 37 -3.632 -0.751 1.825 1.00 20.00 N ATOM 567 CA SER A 37 -3.385 -2.097 2.409 1.00 20.00 C ATOM 568 C SER A 37 -4.513 -3.053 2.019 1.00 20.00 C ATOM 569 O SER A 37 -5.632 -2.766 2.408 1.00 20.00 O ATOM 570 CB SER A 37 -3.317 -1.968 3.930 1.00 20.00 C ATOM 571 OG SER A 37 -3.197 -3.310 4.375 1.00 20.00 O ATOM 572 OXT SER A 37 -4.183 -4.018 1.349 1.00 20.00 O ATOM 0 H SER A 37 -3.706 0.009 2.501 1.00 20.00 H new ATOM 0 HA SER A 37 -2.445 -2.495 2.028 1.00 20.00 H new ATOM 0 HB2 SER A 37 -2.465 -1.364 4.243 1.00 20.00 H new ATOM 0 HB3 SER A 37 -4.211 -1.491 4.332 1.00 20.00 H new ATOM 0 HG SER A 37 -3.145 -3.327 5.353 1.00 20.00 H new TER 578 SER A 37