USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 318 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 NoAdj-H: A 34 HIS HE2 : A 34 HIS NE2 : A 42 ZNZN :(H bumps) USER MOD Set 1.1: A 16 ASN : amide:sc= -1.71 X(o=-1.7,f=-1.5!) USER MOD Set 1.2: A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -1.54 K(o=-1.5,f=-7.3!) USER MOD Single : A 10 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0485) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ -120:sc= -0.0148 (180deg=-0.269) USER MOD Single : A 35 SER OG : rot 180:sc= 0.0725 USER MOD Single : A 37 ASN : amide:sc= -1.24 X(o=-1.2,f=-0.85) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0755 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 19.604 -3.033 9.631 1.00 0.00 N ATOM 2 CA MET A 1 18.675 -2.409 8.652 1.00 0.00 C ATOM 3 C MET A 1 18.094 -1.109 9.196 1.00 0.00 C ATOM 4 O MET A 1 17.449 -1.095 10.244 1.00 0.00 O ATOM 5 CB MET A 1 17.552 -3.402 8.346 1.00 0.00 C ATOM 6 CG MET A 1 17.931 -4.449 7.311 1.00 0.00 C ATOM 7 SD MET A 1 17.081 -4.214 5.737 1.00 0.00 S ATOM 8 CE MET A 1 16.987 -5.902 5.148 1.00 0.00 C ATOM 0 H1 MET A 1 19.984 -3.916 9.234 1.00 0.00 H new ATOM 0 H2 MET A 1 20.387 -2.379 9.833 1.00 0.00 H new ATOM 0 H3 MET A 1 19.092 -3.242 10.512 1.00 0.00 H new ATOM 0 HA MET A 1 19.223 -2.168 7.741 1.00 0.00 H new ATOM 0 HB2 MET A 1 17.261 -3.904 9.269 1.00 0.00 H new ATOM 0 HB3 MET A 1 16.679 -2.853 7.993 1.00 0.00 H new ATOM 0 HG2 MET A 1 19.008 -4.417 7.146 1.00 0.00 H new ATOM 0 HG3 MET A 1 17.698 -5.440 7.701 1.00 0.00 H new ATOM 0 HE1 MET A 1 16.485 -5.922 4.181 1.00 0.00 H new ATOM 0 HE2 MET A 1 17.993 -6.307 5.044 1.00 0.00 H new ATOM 0 HE3 MET A 1 16.425 -6.505 5.861 1.00 0.00 H new ATOM 20 N ASP A 2 18.328 -0.016 8.476 1.00 0.00 N ATOM 21 CA ASP A 2 17.828 1.292 8.888 1.00 0.00 C ATOM 22 C ASP A 2 17.016 1.941 7.773 1.00 0.00 C ATOM 23 O ASP A 2 15.956 2.518 8.017 1.00 0.00 O ATOM 24 CB ASP A 2 18.991 2.203 9.285 1.00 0.00 C ATOM 25 CG ASP A 2 18.621 3.157 10.404 1.00 0.00 C ATOM 26 OD1 ASP A 2 19.406 3.271 11.369 1.00 0.00 O ATOM 27 OD2 ASP A 2 17.548 3.789 10.315 1.00 0.00 O ATOM 0 H ASP A 2 18.860 -0.010 7.606 1.00 0.00 H new ATOM 0 HA ASP A 2 17.176 1.149 9.750 1.00 0.00 H new ATOM 0 HB2 ASP A 2 19.838 1.592 9.597 1.00 0.00 H new ATOM 0 HB3 ASP A 2 19.314 2.775 8.415 1.00 0.00 H new ATOM 32 N LYS A 3 17.521 1.843 6.550 1.00 0.00 N ATOM 33 CA LYS A 3 16.846 2.422 5.394 1.00 0.00 C ATOM 34 C LYS A 3 15.811 1.456 4.825 1.00 0.00 C ATOM 35 O LYS A 3 16.005 0.240 4.847 1.00 0.00 O ATOM 36 CB LYS A 3 17.864 2.790 4.313 1.00 0.00 C ATOM 37 CG LYS A 3 18.647 4.057 4.621 1.00 0.00 C ATOM 38 CD LYS A 3 20.061 3.743 5.081 1.00 0.00 C ATOM 39 CE LYS A 3 20.829 5.008 5.426 1.00 0.00 C ATOM 40 NZ LYS A 3 22.261 4.728 5.722 1.00 0.00 N ATOM 0 H LYS A 3 18.397 1.368 6.332 1.00 0.00 H new ATOM 0 HA LYS A 3 16.331 3.325 5.722 1.00 0.00 H new ATOM 0 HB2 LYS A 3 18.562 1.963 4.187 1.00 0.00 H new ATOM 0 HB3 LYS A 3 17.344 2.916 3.363 1.00 0.00 H new ATOM 0 HG2 LYS A 3 18.684 4.687 3.733 1.00 0.00 H new ATOM 0 HG3 LYS A 3 18.130 4.626 5.394 1.00 0.00 H new ATOM 0 HD2 LYS A 3 20.024 3.089 5.953 1.00 0.00 H new ATOM 0 HD3 LYS A 3 20.587 3.199 4.297 1.00 0.00 H new ATOM 0 HE2 LYS A 3 20.761 5.711 4.596 1.00 0.00 H new ATOM 0 HE3 LYS A 3 20.368 5.488 6.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 22.748 5.617 5.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 22.328 4.077 6.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 22.709 4.293 4.890 1.00 0.00 H new ATOM 54 N ILE A 4 14.714 2.006 4.317 1.00 0.00 N ATOM 55 CA ILE A 4 13.647 1.193 3.738 1.00 0.00 C ATOM 56 C ILE A 4 13.478 1.494 2.253 1.00 0.00 C ATOM 57 O ILE A 4 12.864 2.494 1.879 1.00 0.00 O ATOM 58 CB ILE A 4 12.291 1.418 4.453 1.00 0.00 C ATOM 59 CG1 ILE A 4 12.333 2.678 5.325 1.00 0.00 C ATOM 60 CG2 ILE A 4 11.915 0.201 5.289 1.00 0.00 C ATOM 61 CD1 ILE A 4 10.972 3.110 5.826 1.00 0.00 C ATOM 0 H ILE A 4 14.539 3.011 4.294 1.00 0.00 H new ATOM 0 HA ILE A 4 13.943 0.153 3.873 1.00 0.00 H new ATOM 0 HB ILE A 4 11.527 1.560 3.689 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.986 2.498 6.179 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.776 3.493 4.752 1.00 0.00 H new ATOM 0 HG21 ILE A 4 10.960 0.380 5.783 1.00 0.00 H new ATOM 0 HG22 ILE A 4 11.832 -0.673 4.643 1.00 0.00 H new ATOM 0 HG23 ILE A 4 12.684 0.024 6.041 1.00 0.00 H new ATOM 0 HD11 ILE A 4 11.077 4.007 6.436 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.322 3.322 4.977 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.535 2.312 6.426 1.00 0.00 H new ATOM 73 N ASN A 5 14.015 0.618 1.411 1.00 0.00 N ATOM 74 CA ASN A 5 13.912 0.790 -0.033 1.00 0.00 C ATOM 75 C ASN A 5 12.485 0.515 -0.496 1.00 0.00 C ATOM 76 O ASN A 5 11.847 -0.422 -0.023 1.00 0.00 O ATOM 77 CB ASN A 5 14.887 -0.144 -0.753 1.00 0.00 C ATOM 78 CG ASN A 5 15.051 0.208 -2.218 1.00 0.00 C ATOM 79 OD1 ASN A 5 14.138 0.014 -3.021 1.00 0.00 O ATOM 80 ND2 ASN A 5 16.219 0.727 -2.574 1.00 0.00 N ATOM 0 H ASN A 5 14.525 -0.216 1.703 1.00 0.00 H new ATOM 0 HA ASN A 5 14.170 1.820 -0.278 1.00 0.00 H new ATOM 0 HB2 ASN A 5 15.859 -0.100 -0.261 1.00 0.00 H new ATOM 0 HB3 ASN A 5 14.532 -1.171 -0.667 1.00 0.00 H new ATOM 0 HD21 ASN A 5 16.388 0.983 -3.547 1.00 0.00 H new ATOM 0 HD22 ASN A 5 16.948 0.870 -1.875 1.00 0.00 H new ATOM 87 N PRO A 6 11.960 1.324 -1.434 1.00 0.00 N ATOM 88 CA PRO A 6 10.597 1.156 -1.947 1.00 0.00 C ATOM 89 C PRO A 6 10.240 -0.304 -2.215 1.00 0.00 C ATOM 90 O PRO A 6 9.067 -0.676 -2.201 1.00 0.00 O ATOM 91 CB PRO A 6 10.626 1.952 -3.250 1.00 0.00 C ATOM 92 CG PRO A 6 11.614 3.039 -3.001 1.00 0.00 C ATOM 93 CD PRO A 6 12.649 2.467 -2.065 1.00 0.00 C ATOM 0 HA PRO A 6 9.845 1.493 -1.233 1.00 0.00 H new ATOM 0 HB2 PRO A 6 10.927 1.327 -4.090 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.643 2.357 -3.490 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.073 3.368 -3.933 1.00 0.00 H new ATOM 0 HG3 PRO A 6 11.130 3.910 -2.559 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.542 2.148 -2.603 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.967 3.201 -1.324 1.00 0.00 H new ATOM 101 N ASP A 7 11.255 -1.127 -2.455 1.00 0.00 N ATOM 102 CA ASP A 7 11.042 -2.543 -2.721 1.00 0.00 C ATOM 103 C ASP A 7 10.378 -3.238 -1.532 1.00 0.00 C ATOM 104 O ASP A 7 9.722 -4.267 -1.699 1.00 0.00 O ATOM 105 CB ASP A 7 12.374 -3.225 -3.044 1.00 0.00 C ATOM 106 CG ASP A 7 12.247 -4.235 -4.168 1.00 0.00 C ATOM 107 OD1 ASP A 7 11.403 -5.147 -4.053 1.00 0.00 O ATOM 108 OD2 ASP A 7 12.992 -4.113 -5.162 1.00 0.00 O ATOM 0 H ASP A 7 12.233 -0.837 -2.471 1.00 0.00 H new ATOM 0 HA ASP A 7 10.375 -2.626 -3.579 1.00 0.00 H new ATOM 0 HB2 ASP A 7 13.109 -2.469 -3.320 1.00 0.00 H new ATOM 0 HB3 ASP A 7 12.750 -3.724 -2.151 1.00 0.00 H new ATOM 113 N TRP A 8 10.551 -2.682 -0.332 1.00 0.00 N ATOM 114 CA TRP A 8 9.960 -3.275 0.865 1.00 0.00 C ATOM 115 C TRP A 8 8.446 -3.076 0.883 1.00 0.00 C ATOM 116 O TRP A 8 7.687 -4.031 1.043 1.00 0.00 O ATOM 117 CB TRP A 8 10.599 -2.694 2.140 1.00 0.00 C ATOM 118 CG TRP A 8 9.950 -1.437 2.653 1.00 0.00 C ATOM 119 CD1 TRP A 8 10.282 -0.147 2.345 1.00 0.00 C ATOM 120 CD2 TRP A 8 8.861 -1.357 3.577 1.00 0.00 C ATOM 121 NE1 TRP A 8 9.458 0.725 3.014 1.00 0.00 N ATOM 122 CE2 TRP A 8 8.579 0.007 3.777 1.00 0.00 C ATOM 123 CE3 TRP A 8 8.095 -2.307 4.250 1.00 0.00 C ATOM 124 CZ2 TRP A 8 7.562 0.441 4.625 1.00 0.00 C ATOM 125 CZ3 TRP A 8 7.088 -1.878 5.092 1.00 0.00 C ATOM 126 CH2 TRP A 8 6.828 -0.514 5.273 1.00 0.00 C ATOM 0 H TRP A 8 11.089 -1.832 -0.165 1.00 0.00 H new ATOM 0 HA TRP A 8 10.161 -4.346 0.841 1.00 0.00 H new ATOM 0 HB2 TRP A 8 10.565 -3.450 2.924 1.00 0.00 H new ATOM 0 HB3 TRP A 8 11.651 -2.488 1.941 1.00 0.00 H new ATOM 0 HD1 TRP A 8 11.076 0.144 1.674 1.00 0.00 H new ATOM 0 HE1 TRP A 8 9.496 1.742 2.952 1.00 0.00 H new ATOM 0 HE3 TRP A 8 8.286 -3.361 4.115 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.361 1.493 4.765 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.491 -2.607 5.620 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.032 -0.210 5.937 1.00 0.00 H new ATOM 137 N ALA A 9 8.016 -1.832 0.712 1.00 0.00 N ATOM 138 CA ALA A 9 6.597 -1.518 0.708 1.00 0.00 C ATOM 139 C ALA A 9 5.892 -2.205 -0.454 1.00 0.00 C ATOM 140 O ALA A 9 4.769 -2.689 -0.321 1.00 0.00 O ATOM 141 CB ALA A 9 6.390 -0.012 0.645 1.00 0.00 C ATOM 0 H ALA A 9 8.629 -1.028 0.575 1.00 0.00 H new ATOM 0 HA ALA A 9 6.161 -1.891 1.635 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.323 0.209 0.643 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.855 0.456 1.513 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.844 0.380 -0.265 1.00 0.00 H new ATOM 147 N LYS A 10 6.565 -2.246 -1.594 1.00 0.00 N ATOM 148 CA LYS A 10 6.007 -2.873 -2.784 1.00 0.00 C ATOM 149 C LYS A 10 5.896 -4.386 -2.615 1.00 0.00 C ATOM 150 O LYS A 10 5.224 -5.055 -3.399 1.00 0.00 O ATOM 151 CB LYS A 10 6.855 -2.546 -4.014 1.00 0.00 C ATOM 152 CG LYS A 10 6.129 -2.781 -5.331 1.00 0.00 C ATOM 153 CD LYS A 10 6.699 -3.976 -6.077 1.00 0.00 C ATOM 154 CE LYS A 10 7.808 -3.561 -7.030 1.00 0.00 C ATOM 155 NZ LYS A 10 7.274 -2.889 -8.246 1.00 0.00 N ATOM 0 H LYS A 10 7.498 -1.853 -1.721 1.00 0.00 H new ATOM 0 HA LYS A 10 5.004 -2.471 -2.927 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.169 -1.504 -3.962 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.760 -3.153 -3.994 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.068 -2.943 -5.139 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.207 -1.890 -5.955 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.085 -4.702 -5.362 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.904 -4.470 -6.635 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.495 -2.889 -6.516 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.382 -4.440 -7.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.029 -2.805 -8.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.491 -3.451 -8.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.928 -1.941 -7.995 1.00 0.00 H new ATOM 169 N ASP A 11 6.548 -4.925 -1.587 1.00 0.00 N ATOM 170 CA ASP A 11 6.500 -6.358 -1.334 1.00 0.00 C ATOM 171 C ASP A 11 5.505 -6.685 -0.223 1.00 0.00 C ATOM 172 O ASP A 11 5.277 -7.852 0.095 1.00 0.00 O ATOM 173 CB ASP A 11 7.890 -6.883 -0.969 1.00 0.00 C ATOM 174 CG ASP A 11 8.391 -7.926 -1.950 1.00 0.00 C ATOM 175 OD1 ASP A 11 9.107 -8.853 -1.517 1.00 0.00 O ATOM 176 OD2 ASP A 11 8.066 -7.815 -3.151 1.00 0.00 O ATOM 0 H ASP A 11 7.111 -4.394 -0.922 1.00 0.00 H new ATOM 0 HA ASP A 11 6.166 -6.850 -2.247 1.00 0.00 H new ATOM 0 HB2 ASP A 11 8.593 -6.051 -0.938 1.00 0.00 H new ATOM 0 HB3 ASP A 11 7.861 -7.314 0.032 1.00 0.00 H new ATOM 181 N ILE A 12 4.914 -5.648 0.365 1.00 0.00 N ATOM 182 CA ILE A 12 3.947 -5.825 1.437 1.00 0.00 C ATOM 183 C ILE A 12 2.626 -5.135 1.088 1.00 0.00 C ATOM 184 O ILE A 12 2.547 -3.906 1.063 1.00 0.00 O ATOM 185 CB ILE A 12 4.503 -5.274 2.768 1.00 0.00 C ATOM 186 CG1 ILE A 12 5.678 -6.132 3.241 1.00 0.00 C ATOM 187 CG2 ILE A 12 3.421 -5.221 3.837 1.00 0.00 C ATOM 188 CD1 ILE A 12 6.847 -5.323 3.754 1.00 0.00 C ATOM 0 H ILE A 12 5.091 -4.675 0.114 1.00 0.00 H new ATOM 0 HA ILE A 12 3.761 -6.892 1.555 1.00 0.00 H new ATOM 0 HB ILE A 12 4.852 -4.256 2.596 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.335 -6.801 4.030 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.015 -6.759 2.416 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.843 -4.829 4.762 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.612 -4.572 3.503 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.033 -6.224 4.012 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.643 -5.996 4.072 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.216 -4.674 2.960 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.526 -4.715 4.600 1.00 0.00 H new ATOM 200 N PRO A 13 1.568 -5.919 0.800 1.00 0.00 N ATOM 201 CA PRO A 13 0.254 -5.374 0.437 1.00 0.00 C ATOM 202 C PRO A 13 -0.419 -4.633 1.586 1.00 0.00 C ATOM 203 O PRO A 13 -0.519 -5.145 2.701 1.00 0.00 O ATOM 204 CB PRO A 13 -0.559 -6.614 0.055 1.00 0.00 C ATOM 205 CG PRO A 13 0.111 -7.743 0.758 1.00 0.00 C ATOM 206 CD PRO A 13 1.572 -7.394 0.793 1.00 0.00 C ATOM 0 HA PRO A 13 0.336 -4.636 -0.361 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.599 -6.516 0.367 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.563 -6.767 -1.024 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.286 -7.867 1.766 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.054 -8.684 0.233 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.061 -7.799 1.679 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.101 -7.791 -0.073 1.00 0.00 H new ATOM 214 N CYS A 14 -0.889 -3.427 1.292 1.00 0.00 N ATOM 215 CA CYS A 14 -1.572 -2.599 2.277 1.00 0.00 C ATOM 216 C CYS A 14 -2.891 -3.237 2.696 1.00 0.00 C ATOM 217 O CYS A 14 -3.635 -3.746 1.859 1.00 0.00 O ATOM 218 CB CYS A 14 -1.827 -1.200 1.719 1.00 0.00 C ATOM 219 SG CYS A 14 -2.531 -0.051 2.923 1.00 0.00 S ATOM 0 H CYS A 14 -0.808 -2.998 0.370 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.928 -2.518 3.153 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.888 -0.791 1.347 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.502 -1.277 0.866 1.00 0.00 H new ATOM 224 N ARG A 15 -3.175 -3.218 3.995 1.00 0.00 N ATOM 225 CA ARG A 15 -4.408 -3.805 4.510 1.00 0.00 C ATOM 226 C ARG A 15 -5.620 -3.250 3.768 1.00 0.00 C ATOM 227 O ARG A 15 -6.656 -3.902 3.679 1.00 0.00 O ATOM 228 CB ARG A 15 -4.545 -3.520 6.007 1.00 0.00 C ATOM 229 CG ARG A 15 -3.437 -4.131 6.849 1.00 0.00 C ATOM 230 CD ARG A 15 -3.805 -4.161 8.323 1.00 0.00 C ATOM 231 NE ARG A 15 -2.727 -3.654 9.167 1.00 0.00 N ATOM 232 CZ ARG A 15 -2.682 -3.811 10.488 1.00 0.00 C ATOM 233 NH1 ARG A 15 -3.653 -4.460 11.119 1.00 0.00 N ATOM 234 NH2 ARG A 15 -1.664 -3.318 11.180 1.00 0.00 N ATOM 0 H ARG A 15 -2.572 -2.805 4.707 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.364 -4.883 4.352 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.555 -2.441 6.163 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.505 -3.901 6.354 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.234 -5.145 6.504 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.519 -3.558 6.714 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.703 -3.564 8.485 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.044 -5.183 8.616 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.963 -3.149 8.718 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.438 -4.841 10.591 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.614 -4.578 12.131 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.915 -2.818 10.700 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.630 -3.438 12.192 1.00 0.00 H new ATOM 248 N ASN A 16 -5.473 -2.049 3.221 1.00 0.00 N ATOM 249 CA ASN A 16 -6.545 -1.417 2.467 1.00 0.00 C ATOM 250 C ASN A 16 -6.870 -2.238 1.229 1.00 0.00 C ATOM 251 O ASN A 16 -8.015 -2.612 1.002 1.00 0.00 O ATOM 252 CB ASN A 16 -6.145 0.000 2.058 1.00 0.00 C ATOM 253 CG ASN A 16 -5.971 0.916 3.248 1.00 0.00 C ATOM 254 OD1 ASN A 16 -5.087 0.716 4.080 1.00 0.00 O ATOM 255 ND2 ASN A 16 -6.821 1.928 3.337 1.00 0.00 N ATOM 0 H ASN A 16 -4.620 -1.494 3.287 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.429 -1.364 3.102 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.214 -0.037 1.492 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.905 0.412 1.394 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.758 2.580 4.119 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.539 2.055 2.624 1.00 0.00 H new ATOM 262 N ILE A 17 -5.846 -2.520 0.439 1.00 0.00 N ATOM 263 CA ILE A 17 -6.012 -3.313 -0.775 1.00 0.00 C ATOM 264 C ILE A 17 -6.360 -4.757 -0.428 1.00 0.00 C ATOM 265 O ILE A 17 -7.025 -5.452 -1.193 1.00 0.00 O ATOM 266 CB ILE A 17 -4.732 -3.315 -1.638 1.00 0.00 C ATOM 267 CG1 ILE A 17 -4.104 -1.922 -1.688 1.00 0.00 C ATOM 268 CG2 ILE A 17 -5.045 -3.808 -3.043 1.00 0.00 C ATOM 269 CD1 ILE A 17 -5.050 -0.853 -2.182 1.00 0.00 C ATOM 0 H ILE A 17 -4.889 -2.213 0.614 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.822 -2.854 -1.342 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.012 -3.994 -1.180 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.754 -1.654 -0.691 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.229 -1.950 -2.337 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.134 -3.804 -3.641 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.442 -4.822 -2.993 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -5.784 -3.151 -3.503 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.538 0.109 -2.192 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.381 -1.098 -3.191 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.914 -0.798 -1.520 1.00 0.00 H new ATOM 281 N THR A 18 -5.884 -5.202 0.729 1.00 0.00 N ATOM 282 CA THR A 18 -6.120 -6.569 1.188 1.00 0.00 C ATOM 283 C THR A 18 -7.522 -6.744 1.783 1.00 0.00 C ATOM 284 O THR A 18 -8.169 -7.769 1.570 1.00 0.00 O ATOM 285 CB THR A 18 -5.056 -6.955 2.222 1.00 0.00 C ATOM 286 OG1 THR A 18 -3.824 -7.242 1.587 1.00 0.00 O ATOM 287 CG2 THR A 18 -5.428 -8.161 3.062 1.00 0.00 C ATOM 0 H THR A 18 -5.330 -4.634 1.370 1.00 0.00 H new ATOM 0 HA THR A 18 -6.052 -7.228 0.322 1.00 0.00 H new ATOM 0 HB THR A 18 -4.976 -6.090 2.881 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.157 -7.485 2.262 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.627 -8.373 3.770 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.349 -7.954 3.607 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.576 -9.024 2.413 1.00 0.00 H new ATOM 295 N ILE A 19 -7.971 -5.757 2.550 1.00 0.00 N ATOM 296 CA ILE A 19 -9.278 -5.821 3.199 1.00 0.00 C ATOM 297 C ILE A 19 -10.349 -5.088 2.397 1.00 0.00 C ATOM 298 O ILE A 19 -11.397 -5.651 2.078 1.00 0.00 O ATOM 299 CB ILE A 19 -9.199 -5.226 4.629 1.00 0.00 C ATOM 300 CG1 ILE A 19 -8.509 -6.211 5.573 1.00 0.00 C ATOM 301 CG2 ILE A 19 -10.577 -4.857 5.169 1.00 0.00 C ATOM 302 CD1 ILE A 19 -7.128 -5.769 6.006 1.00 0.00 C ATOM 0 H ILE A 19 -7.449 -4.901 2.739 1.00 0.00 H new ATOM 0 HA ILE A 19 -9.560 -6.872 3.255 1.00 0.00 H new ATOM 0 HB ILE A 19 -8.612 -4.309 4.571 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -9.131 -6.350 6.457 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -8.433 -7.181 5.081 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -10.476 -4.444 6.173 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -11.037 -4.115 4.516 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -11.204 -5.748 5.205 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.700 -6.516 6.674 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.490 -5.658 5.129 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.198 -4.814 6.527 1.00 0.00 H new ATOM 314 N TYR A 20 -10.088 -3.825 2.098 1.00 0.00 N ATOM 315 CA TYR A 20 -11.035 -2.997 1.361 1.00 0.00 C ATOM 316 C TYR A 20 -10.891 -3.171 -0.147 1.00 0.00 C ATOM 317 O TYR A 20 -11.744 -2.719 -0.911 1.00 0.00 O ATOM 318 CB TYR A 20 -10.821 -1.523 1.716 1.00 0.00 C ATOM 319 CG TYR A 20 -10.582 -1.269 3.190 1.00 0.00 C ATOM 320 CD1 TYR A 20 -11.259 -1.994 4.161 1.00 0.00 C ATOM 321 CD2 TYR A 20 -9.678 -0.299 3.609 1.00 0.00 C ATOM 322 CE1 TYR A 20 -11.045 -1.762 5.507 1.00 0.00 C ATOM 323 CE2 TYR A 20 -9.457 -0.063 4.953 1.00 0.00 C ATOM 324 CZ TYR A 20 -10.142 -0.796 5.896 1.00 0.00 C ATOM 325 OH TYR A 20 -9.926 -0.562 7.236 1.00 0.00 O ATOM 0 H TYR A 20 -9.224 -3.347 2.355 1.00 0.00 H new ATOM 0 HA TYR A 20 -12.038 -3.315 1.646 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -9.970 -1.144 1.151 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.694 -0.953 1.397 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -11.966 -2.753 3.860 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -9.140 0.279 2.873 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -11.582 -2.334 6.249 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.750 0.693 5.262 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.260 0.149 7.341 1.00 0.00 H new ATOM 335 N GLY A 21 -9.803 -3.799 -0.578 1.00 0.00 N ATOM 336 CA GLY A 21 -9.580 -3.975 -2.001 1.00 0.00 C ATOM 337 C GLY A 21 -9.236 -2.661 -2.680 1.00 0.00 C ATOM 338 O GLY A 21 -9.146 -2.590 -3.905 1.00 0.00 O ATOM 0 H GLY A 21 -9.078 -4.186 0.026 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -8.771 -4.689 -2.157 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -10.473 -4.399 -2.460 1.00 0.00 H new ATOM 342 N TYR A 22 -9.052 -1.614 -1.873 1.00 0.00 N ATOM 343 CA TYR A 22 -8.725 -0.291 -2.384 1.00 0.00 C ATOM 344 C TYR A 22 -8.105 0.565 -1.287 1.00 0.00 C ATOM 345 O TYR A 22 -8.518 0.496 -0.130 1.00 0.00 O ATOM 346 CB TYR A 22 -9.992 0.397 -2.906 1.00 0.00 C ATOM 347 CG TYR A 22 -10.836 1.005 -1.802 1.00 0.00 C ATOM 348 CD1 TYR A 22 -10.537 2.263 -1.291 1.00 0.00 C ATOM 349 CD2 TYR A 22 -11.910 0.315 -1.259 1.00 0.00 C ATOM 350 CE1 TYR A 22 -11.286 2.817 -0.270 1.00 0.00 C ATOM 351 CE2 TYR A 22 -12.668 0.862 -0.239 1.00 0.00 C ATOM 352 CZ TYR A 22 -12.351 2.112 0.252 1.00 0.00 C ATOM 353 OH TYR A 22 -13.101 2.658 1.268 1.00 0.00 O ATOM 0 H TYR A 22 -9.126 -1.663 -0.857 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.008 -0.404 -3.197 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -9.710 1.178 -3.612 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -10.592 -0.328 -3.456 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -9.705 2.817 -1.699 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -12.158 -0.665 -1.639 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -11.039 3.795 0.116 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -13.503 0.314 0.171 1.00 0.00 H new ATOM 0 HH TYR A 22 -13.813 2.034 1.521 1.00 0.00 H new ATOM 363 N CYS A 23 -7.136 1.391 -1.654 1.00 0.00 N ATOM 364 CA CYS A 23 -6.500 2.276 -0.689 1.00 0.00 C ATOM 365 C CYS A 23 -6.671 3.729 -1.109 1.00 0.00 C ATOM 366 O CYS A 23 -5.761 4.329 -1.681 1.00 0.00 O ATOM 367 CB CYS A 23 -5.018 1.955 -0.532 1.00 0.00 C ATOM 368 SG CYS A 23 -4.232 2.856 0.826 1.00 0.00 S ATOM 0 H CYS A 23 -6.775 1.467 -2.605 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.987 2.119 0.274 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.901 0.884 -0.365 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.502 2.191 -1.462 1.00 0.00 H new ATOM 373 N LYS A 24 -7.839 4.292 -0.822 1.00 0.00 N ATOM 374 CA LYS A 24 -8.120 5.679 -1.173 1.00 0.00 C ATOM 375 C LYS A 24 -7.073 6.612 -0.572 1.00 0.00 C ATOM 376 O LYS A 24 -6.871 7.728 -1.053 1.00 0.00 O ATOM 377 CB LYS A 24 -9.517 6.077 -0.691 1.00 0.00 C ATOM 378 CG LYS A 24 -10.601 5.870 -1.736 1.00 0.00 C ATOM 379 CD LYS A 24 -11.776 6.811 -1.519 1.00 0.00 C ATOM 380 CE LYS A 24 -12.992 6.074 -0.982 1.00 0.00 C ATOM 381 NZ LYS A 24 -13.801 5.468 -2.075 1.00 0.00 N ATOM 0 H LYS A 24 -8.604 3.811 -0.349 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.081 5.770 -2.258 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -9.765 5.497 0.198 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -9.505 7.126 -0.394 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.184 6.031 -2.730 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -10.949 4.838 -1.700 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -11.489 7.597 -0.821 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -12.031 7.298 -2.460 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -12.669 5.293 -0.294 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -13.612 6.765 -0.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -14.621 4.975 -1.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -14.131 6.216 -2.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -13.217 4.790 -2.604 1.00 0.00 H new ATOM 395 N LYS A 25 -6.405 6.145 0.480 1.00 0.00 N ATOM 396 CA LYS A 25 -5.375 6.933 1.143 1.00 0.00 C ATOM 397 C LYS A 25 -3.999 6.663 0.535 1.00 0.00 C ATOM 398 O LYS A 25 -2.980 7.093 1.076 1.00 0.00 O ATOM 399 CB LYS A 25 -5.348 6.628 2.644 1.00 0.00 C ATOM 400 CG LYS A 25 -6.721 6.342 3.243 1.00 0.00 C ATOM 401 CD LYS A 25 -6.746 5.014 3.983 1.00 0.00 C ATOM 402 CE LYS A 25 -6.751 5.216 5.491 1.00 0.00 C ATOM 403 NZ LYS A 25 -7.633 4.232 6.179 1.00 0.00 N ATOM 0 H LYS A 25 -6.560 5.224 0.890 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.617 7.986 0.997 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.701 5.769 2.818 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.903 7.474 3.168 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.994 7.145 3.927 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.469 6.331 2.450 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.630 4.448 3.688 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.877 4.421 3.697 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.735 5.122 5.873 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.086 6.227 5.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.609 4.402 7.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.608 4.338 5.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.298 3.268 5.981 1.00 0.00 H new ATOM 417 N GLU A 26 -3.970 5.954 -0.592 1.00 0.00 N ATOM 418 CA GLU A 26 -2.712 5.642 -1.262 1.00 0.00 C ATOM 419 C GLU A 26 -1.982 6.930 -1.635 1.00 0.00 C ATOM 420 O GLU A 26 -0.754 6.994 -1.595 1.00 0.00 O ATOM 421 CB GLU A 26 -2.972 4.776 -2.503 1.00 0.00 C ATOM 422 CG GLU A 26 -1.894 4.878 -3.575 1.00 0.00 C ATOM 423 CD GLU A 26 -2.090 6.075 -4.487 1.00 0.00 C ATOM 424 OE1 GLU A 26 -3.125 6.128 -5.183 1.00 0.00 O ATOM 425 OE2 GLU A 26 -1.207 6.958 -4.504 1.00 0.00 O ATOM 0 H GLU A 26 -4.800 5.587 -1.058 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.077 5.076 -0.581 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.062 3.735 -2.193 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -3.929 5.063 -2.938 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -0.917 4.946 -3.097 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -1.894 3.967 -4.173 1.00 0.00 H new ATOM 432 N LYS A 27 -2.751 7.959 -1.983 1.00 0.00 N ATOM 433 CA LYS A 27 -2.181 9.250 -2.345 1.00 0.00 C ATOM 434 C LYS A 27 -1.572 9.931 -1.119 1.00 0.00 C ATOM 435 O LYS A 27 -0.833 10.908 -1.240 1.00 0.00 O ATOM 436 CB LYS A 27 -3.251 10.150 -2.965 1.00 0.00 C ATOM 437 CG LYS A 27 -3.992 9.503 -4.124 1.00 0.00 C ATOM 438 CD LYS A 27 -4.990 10.463 -4.751 1.00 0.00 C ATOM 439 CE LYS A 27 -4.346 11.299 -5.845 1.00 0.00 C ATOM 440 NZ LYS A 27 -4.316 10.582 -7.148 1.00 0.00 N ATOM 0 H LYS A 27 -3.770 7.922 -2.021 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.393 9.082 -3.079 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.970 10.429 -2.195 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.783 11.071 -3.313 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.276 9.176 -4.878 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.513 8.613 -3.773 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.826 9.900 -5.166 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.398 11.119 -3.982 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.895 12.234 -5.958 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.329 11.560 -5.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.869 11.187 -7.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.770 9.702 -7.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -5.287 10.355 -7.442 1.00 0.00 H new ATOM 454 N GLU A 28 -1.882 9.397 0.061 1.00 0.00 N ATOM 455 CA GLU A 28 -1.366 9.926 1.311 1.00 0.00 C ATOM 456 C GLU A 28 -0.109 9.171 1.706 1.00 0.00 C ATOM 457 O GLU A 28 0.321 8.260 0.999 1.00 0.00 O ATOM 458 CB GLU A 28 -2.419 9.820 2.417 1.00 0.00 C ATOM 459 CG GLU A 28 -3.296 11.054 2.542 1.00 0.00 C ATOM 460 CD GLU A 28 -4.741 10.713 2.849 1.00 0.00 C ATOM 461 OE1 GLU A 28 -5.517 10.504 1.893 1.00 0.00 O ATOM 462 OE2 GLU A 28 -5.096 10.654 4.044 1.00 0.00 O ATOM 0 H GLU A 28 -2.495 8.590 0.172 1.00 0.00 H new ATOM 0 HA GLU A 28 -1.122 10.979 1.173 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.051 8.953 2.223 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -1.918 9.643 3.369 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.903 11.696 3.330 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.250 11.623 1.614 1.00 0.00 H new ATOM 469 N GLY A 29 0.485 9.554 2.827 1.00 0.00 N ATOM 470 CA GLY A 29 1.696 8.898 3.287 1.00 0.00 C ATOM 471 C GLY A 29 1.541 7.397 3.524 1.00 0.00 C ATOM 472 O GLY A 29 2.405 6.785 4.152 1.00 0.00 O ATOM 0 H GLY A 29 0.151 10.308 3.428 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.485 9.059 2.553 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.022 9.370 4.214 1.00 0.00 H new ATOM 476 N CYS A 30 0.460 6.791 3.025 1.00 0.00 N ATOM 477 CA CYS A 30 0.250 5.359 3.205 1.00 0.00 C ATOM 478 C CYS A 30 1.311 4.561 2.452 1.00 0.00 C ATOM 479 O CYS A 30 1.362 4.591 1.223 1.00 0.00 O ATOM 480 CB CYS A 30 -1.136 4.951 2.706 1.00 0.00 C ATOM 481 SG CYS A 30 -1.867 3.573 3.615 1.00 0.00 S ATOM 0 H CYS A 30 -0.274 7.267 2.500 1.00 0.00 H new ATOM 0 HA CYS A 30 0.326 5.142 4.270 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.802 5.811 2.772 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.067 4.682 1.652 1.00 0.00 H new ATOM 486 N PRO A 31 2.176 3.830 3.177 1.00 0.00 N ATOM 487 CA PRO A 31 3.230 3.026 2.558 1.00 0.00 C ATOM 488 C PRO A 31 2.686 1.745 1.937 1.00 0.00 C ATOM 489 O PRO A 31 1.608 1.284 2.304 1.00 0.00 O ATOM 490 CB PRO A 31 4.155 2.700 3.729 1.00 0.00 C ATOM 491 CG PRO A 31 3.261 2.697 4.921 1.00 0.00 C ATOM 492 CD PRO A 31 2.197 3.728 4.650 1.00 0.00 C ATOM 0 HA PRO A 31 3.723 3.553 1.741 1.00 0.00 H new ATOM 0 HB2 PRO A 31 4.640 1.733 3.594 1.00 0.00 H new ATOM 0 HB3 PRO A 31 4.946 3.443 3.828 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.819 1.712 5.074 1.00 0.00 H new ATOM 0 HG3 PRO A 31 3.818 2.941 5.826 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.229 3.418 5.044 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.438 4.684 5.114 1.00 0.00 H new ATOM 500 N PHE A 32 3.454 1.188 0.995 1.00 0.00 N ATOM 501 CA PHE A 32 3.109 -0.051 0.280 1.00 0.00 C ATOM 502 C PHE A 32 2.664 0.245 -1.141 1.00 0.00 C ATOM 503 O PHE A 32 2.181 1.337 -1.438 1.00 0.00 O ATOM 504 CB PHE A 32 2.028 -0.863 1.009 1.00 0.00 C ATOM 505 CG PHE A 32 2.460 -1.312 2.373 1.00 0.00 C ATOM 506 CD1 PHE A 32 1.649 -1.123 3.480 1.00 0.00 C ATOM 507 CD2 PHE A 32 3.691 -1.912 2.541 1.00 0.00 C ATOM 508 CE1 PHE A 32 2.066 -1.528 4.734 1.00 0.00 C ATOM 509 CE2 PHE A 32 4.114 -2.321 3.789 1.00 0.00 C ATOM 510 CZ PHE A 32 3.301 -2.128 4.890 1.00 0.00 C ATOM 0 H PHE A 32 4.345 1.588 0.702 1.00 0.00 H new ATOM 0 HA PHE A 32 4.016 -0.655 0.251 1.00 0.00 H new ATOM 0 HB2 PHE A 32 1.125 -0.259 1.099 1.00 0.00 H new ATOM 0 HB3 PHE A 32 1.769 -1.736 0.409 1.00 0.00 H new ATOM 0 HD1 PHE A 32 0.683 -0.655 3.362 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.332 -2.063 1.685 1.00 0.00 H new ATOM 0 HE1 PHE A 32 1.427 -1.376 5.591 1.00 0.00 H new ATOM 0 HE2 PHE A 32 5.079 -2.791 3.905 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.630 -2.445 5.869 1.00 0.00 H new ATOM 520 N LYS A 33 2.834 -0.734 -2.021 1.00 0.00 N ATOM 521 CA LYS A 33 2.444 -0.572 -3.418 1.00 0.00 C ATOM 522 C LYS A 33 0.953 -0.826 -3.591 1.00 0.00 C ATOM 523 O LYS A 33 0.517 -1.971 -3.716 1.00 0.00 O ATOM 524 CB LYS A 33 3.246 -1.515 -4.317 1.00 0.00 C ATOM 525 CG LYS A 33 2.863 -1.431 -5.786 1.00 0.00 C ATOM 526 CD LYS A 33 3.496 -0.224 -6.458 1.00 0.00 C ATOM 527 CE LYS A 33 3.620 -0.422 -7.959 1.00 0.00 C ATOM 528 NZ LYS A 33 2.288 -0.506 -8.620 1.00 0.00 N ATOM 0 H LYS A 33 3.237 -1.644 -1.795 1.00 0.00 H new ATOM 0 HA LYS A 33 2.660 0.455 -3.712 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.307 -1.287 -4.214 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.105 -2.539 -3.972 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.178 -2.340 -6.298 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.778 -1.373 -5.878 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.895 0.663 -6.256 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.483 -0.045 -6.031 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.187 0.404 -8.389 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.183 -1.334 -8.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.195 -1.425 -9.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.539 -0.410 -7.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.199 0.258 -9.320 1.00 0.00 H new ATOM 542 N HIS A 34 0.173 0.250 -3.592 1.00 0.00 N ATOM 543 CA HIS A 34 -1.271 0.144 -3.745 1.00 0.00 C ATOM 544 C HIS A 34 -1.665 0.188 -5.218 1.00 0.00 C ATOM 545 O HIS A 34 -2.100 1.223 -5.723 1.00 0.00 O ATOM 546 CB HIS A 34 -1.967 1.274 -2.983 1.00 0.00 C ATOM 547 CG HIS A 34 -1.415 1.504 -1.609 1.00 0.00 C ATOM 548 ND1 HIS A 34 -0.200 2.105 -1.360 1.00 0.00 N ATOM 549 CD2 HIS A 34 -1.939 1.201 -0.394 1.00 0.00 C ATOM 550 CE1 HIS A 34 -0.023 2.142 -0.031 1.00 0.00 C ATOM 551 NE2 HIS A 34 -1.050 1.609 0.601 1.00 0.00 N ATOM 0 H HIS A 34 0.518 1.204 -3.489 1.00 0.00 H new ATOM 0 HA HIS A 34 -1.589 -0.813 -3.332 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -1.880 2.196 -3.559 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -3.030 1.046 -2.904 1.00 0.00 H new ATOM 0 HD1 HIS A 34 0.450 2.459 -2.062 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.892 0.721 -0.225 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.847 2.555 0.458 1.00 0.00 H new ATOM 559 N SER A 35 -1.511 -0.943 -5.900 1.00 0.00 N ATOM 560 CA SER A 35 -1.851 -1.034 -7.315 1.00 0.00 C ATOM 561 C SER A 35 -3.319 -1.407 -7.498 1.00 0.00 C ATOM 562 O SER A 35 -3.956 -1.929 -6.583 1.00 0.00 O ATOM 563 CB SER A 35 -0.957 -2.064 -8.011 1.00 0.00 C ATOM 564 OG SER A 35 -0.361 -2.941 -7.071 1.00 0.00 O ATOM 0 H SER A 35 -1.153 -1.808 -5.496 1.00 0.00 H new ATOM 0 HA SER A 35 -1.685 -0.056 -7.768 1.00 0.00 H new ATOM 0 HB2 SER A 35 -1.547 -2.638 -8.725 1.00 0.00 H new ATOM 0 HB3 SER A 35 -0.180 -1.551 -8.578 1.00 0.00 H new ATOM 0 HG SER A 35 0.203 -3.590 -7.541 1.00 0.00 H new ATOM 570 N ASP A 36 -3.850 -1.138 -8.687 1.00 0.00 N ATOM 571 CA ASP A 36 -5.243 -1.445 -8.989 1.00 0.00 C ATOM 572 C ASP A 36 -5.358 -2.764 -9.747 1.00 0.00 C ATOM 573 O ASP A 36 -6.238 -2.931 -10.591 1.00 0.00 O ATOM 574 CB ASP A 36 -5.870 -0.316 -9.810 1.00 0.00 C ATOM 575 CG ASP A 36 -5.022 0.068 -11.007 1.00 0.00 C ATOM 576 OD1 ASP A 36 -4.586 1.236 -11.074 1.00 0.00 O ATOM 577 OD2 ASP A 36 -4.794 -0.799 -11.875 1.00 0.00 O ATOM 0 H ASP A 36 -3.336 -0.708 -9.456 1.00 0.00 H new ATOM 0 HA ASP A 36 -5.780 -1.541 -8.045 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -6.858 -0.625 -10.152 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.012 0.557 -9.173 1.00 0.00 H new ATOM 582 N ASN A 37 -4.464 -3.698 -9.440 1.00 0.00 N ATOM 583 CA ASN A 37 -4.467 -5.002 -10.093 1.00 0.00 C ATOM 584 C ASN A 37 -4.089 -6.104 -9.107 1.00 0.00 C ATOM 585 O ASN A 37 -3.978 -5.864 -7.905 1.00 0.00 O ATOM 586 CB ASN A 37 -3.497 -5.005 -11.275 1.00 0.00 C ATOM 587 CG ASN A 37 -3.739 -3.849 -12.225 1.00 0.00 C ATOM 588 OD1 ASN A 37 -4.523 -3.960 -13.168 1.00 0.00 O ATOM 589 ND2 ASN A 37 -3.065 -2.731 -11.981 1.00 0.00 N ATOM 0 H ASN A 37 -3.729 -3.576 -8.744 1.00 0.00 H new ATOM 0 HA ASN A 37 -5.475 -5.196 -10.459 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -2.474 -4.957 -10.902 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -3.594 -5.945 -11.819 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -3.187 -1.920 -12.587 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -2.426 -2.684 -11.188 1.00 0.00 H new ATOM 596 N THR A 38 -3.894 -7.313 -9.624 1.00 0.00 N ATOM 597 CA THR A 38 -3.528 -8.451 -8.790 1.00 0.00 C ATOM 598 C THR A 38 -2.332 -9.193 -9.376 1.00 0.00 C ATOM 599 O THR A 38 -2.350 -9.603 -10.536 1.00 0.00 O ATOM 600 CB THR A 38 -4.715 -9.406 -8.645 1.00 0.00 C ATOM 601 OG1 THR A 38 -5.883 -8.702 -8.263 1.00 0.00 O ATOM 602 CG2 THR A 38 -4.482 -10.499 -7.625 1.00 0.00 C ATOM 0 H THR A 38 -3.983 -7.529 -10.617 1.00 0.00 H new ATOM 0 HA THR A 38 -3.251 -8.074 -7.805 1.00 0.00 H new ATOM 0 HB THR A 38 -4.836 -9.866 -9.626 1.00 0.00 H new ATOM 0 HG1 THR A 38 -6.630 -9.330 -8.177 1.00 0.00 H new ATOM 0 HG21 THR A 38 -5.362 -11.140 -7.572 1.00 0.00 H new ATOM 0 HG22 THR A 38 -3.617 -11.093 -7.920 1.00 0.00 H new ATOM 0 HG23 THR A 38 -4.299 -10.052 -6.648 1.00 0.00 H new ATOM 610 N THR A 39 -1.292 -9.363 -8.565 1.00 0.00 N ATOM 611 CA THR A 39 -0.086 -10.056 -9.003 1.00 0.00 C ATOM 612 C THR A 39 0.224 -11.238 -8.091 1.00 0.00 C ATOM 613 O THR A 39 0.566 -12.324 -8.560 1.00 0.00 O ATOM 614 CB THR A 39 1.102 -9.093 -9.029 1.00 0.00 C ATOM 615 OG1 THR A 39 2.308 -9.792 -9.280 1.00 0.00 O ATOM 616 CG2 THR A 39 1.277 -8.325 -7.737 1.00 0.00 C ATOM 0 H THR A 39 -1.261 -9.030 -7.601 1.00 0.00 H new ATOM 0 HA THR A 39 -0.261 -10.433 -10.011 1.00 0.00 H new ATOM 0 HB THR A 39 0.883 -8.384 -9.828 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.056 -9.159 -9.294 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.137 -7.660 -7.822 1.00 0.00 H new ATOM 0 HG22 THR A 39 0.381 -7.736 -7.540 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.439 -9.025 -6.917 1.00 0.00 H new ATOM 624 N ALA A 40 0.103 -11.020 -6.786 1.00 0.00 N ATOM 625 CA ALA A 40 0.370 -12.066 -5.808 1.00 0.00 C ATOM 626 C ALA A 40 -0.884 -12.407 -5.011 1.00 0.00 C ATOM 627 O ALA A 40 -1.660 -11.523 -4.648 1.00 0.00 O ATOM 628 CB ALA A 40 1.491 -11.640 -4.873 1.00 0.00 C ATOM 0 H ALA A 40 -0.179 -10.127 -6.382 1.00 0.00 H new ATOM 0 HA ALA A 40 0.681 -12.961 -6.347 1.00 0.00 H new ATOM 0 HB1 ALA A 40 1.680 -12.431 -4.147 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.396 -11.454 -5.451 1.00 0.00 H new ATOM 0 HB3 ALA A 40 1.202 -10.729 -4.349 1.00 0.00 H new ATOM 634 N THR A 41 -1.077 -13.694 -4.743 1.00 0.00 N ATOM 635 CA THR A 41 -2.238 -14.152 -3.988 1.00 0.00 C ATOM 636 C THR A 41 -1.968 -14.095 -2.487 1.00 0.00 C ATOM 637 O THR A 41 -0.833 -14.415 -2.078 1.00 0.00 O ATOM 638 CB THR A 41 -2.608 -15.579 -4.399 1.00 0.00 C ATOM 639 OG1 THR A 41 -1.483 -16.255 -4.929 1.00 0.00 O ATOM 640 CG2 THR A 41 -3.709 -15.635 -5.436 1.00 0.00 C ATOM 641 OXT THR A 41 -2.895 -13.728 -1.734 1.00 0.00 O ATOM 0 H THR A 41 -0.445 -14.438 -5.037 1.00 0.00 H new ATOM 0 HA THR A 41 -3.073 -13.488 -4.213 1.00 0.00 H new ATOM 0 HB THR A 41 -2.964 -16.060 -3.488 1.00 0.00 H new ATOM 0 HG1 THR A 41 -1.739 -17.166 -5.184 1.00 0.00 H new ATOM 0 HG21 THR A 41 -3.923 -16.675 -5.683 1.00 0.00 H new ATOM 0 HG22 THR A 41 -4.608 -15.164 -5.038 1.00 0.00 H new ATOM 0 HG23 THR A 41 -3.390 -15.107 -6.334 1.00 0.00 H new TER 649 THR A 41 HETATM 650 ZN ZN A 42 -2.440 2.105 1.998 1.00 0.00 ZN