USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 339 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 SER OG : rot 180:sc= -0.0594 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -124:sc= 0.115 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.847 K(o=-0.85,f=-4.8!) USER MOD Single : A 17 THR OG1 : rot 13:sc= 0.681 USER MOD Single : A 20 ASN : amide:sc= -3.57 K(o=-3.6,f=-4.5!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 CYS SG : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 165:sc= -0.0133 USER MOD Single : A 39 GLN : amide:sc= -2.06 K(o=-2.1,f=0.28) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc=-0.00669 K(o=-0.0067,f=-0.79) USER MOD Single : A 47 SER OG : rot 180:sc= -0.17 USER MOD Single : A 50 SER OG : rot 180:sc= 0.00108 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -27.115 5.094 10.731 1.00 0.00 N ATOM 2 CA GLY A 1 -27.399 4.040 9.775 1.00 0.00 C ATOM 3 C GLY A 1 -26.157 3.567 9.046 1.00 0.00 C ATOM 4 O GLY A 1 -25.056 4.055 9.303 1.00 0.00 O ATOM 0 H1 GLY A 1 -27.451 4.808 11.673 1.00 0.00 H new ATOM 0 H2 GLY A 1 -26.090 5.264 10.766 1.00 0.00 H new ATOM 0 H3 GLY A 1 -27.600 5.967 10.440 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -27.855 3.197 10.294 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -28.128 4.400 9.049 1.00 0.00 H new ATOM 8 N SER A 2 -26.332 2.615 8.136 1.00 0.00 N ATOM 9 CA SER A 2 -25.215 2.072 7.372 1.00 0.00 C ATOM 10 C SER A 2 -24.748 3.066 6.313 1.00 0.00 C ATOM 11 O SER A 2 -25.209 3.037 5.172 1.00 0.00 O ATOM 12 CB SER A 2 -25.616 0.753 6.709 1.00 0.00 C ATOM 13 OG SER A 2 -24.563 0.245 5.907 1.00 0.00 O ATOM 0 H SER A 2 -27.237 2.203 7.909 1.00 0.00 H new ATOM 0 HA SER A 2 -24.391 1.887 8.061 1.00 0.00 H new ATOM 0 HB2 SER A 2 -25.879 0.023 7.474 1.00 0.00 H new ATOM 0 HB3 SER A 2 -26.504 0.906 6.095 1.00 0.00 H new ATOM 0 HG SER A 2 -24.843 -0.599 5.495 1.00 0.00 H new ATOM 19 N SER A 3 -23.828 3.945 6.700 1.00 0.00 N ATOM 20 CA SER A 3 -23.301 4.951 5.786 1.00 0.00 C ATOM 21 C SER A 3 -22.178 4.372 4.930 1.00 0.00 C ATOM 22 O SER A 3 -22.137 4.577 3.718 1.00 0.00 O ATOM 23 CB SER A 3 -22.789 6.163 6.567 1.00 0.00 C ATOM 24 OG SER A 3 -23.812 6.717 7.377 1.00 0.00 O ATOM 0 H SER A 3 -23.433 3.980 7.640 1.00 0.00 H new ATOM 0 HA SER A 3 -24.110 5.268 5.128 1.00 0.00 H new ATOM 0 HB2 SER A 3 -21.946 5.867 7.192 1.00 0.00 H new ATOM 0 HB3 SER A 3 -22.422 6.918 5.872 1.00 0.00 H new ATOM 0 HG SER A 3 -23.459 7.489 7.867 1.00 0.00 H new ATOM 30 N GLY A 4 -21.267 3.647 5.572 1.00 0.00 N ATOM 31 CA GLY A 4 -20.155 3.049 4.856 1.00 0.00 C ATOM 32 C GLY A 4 -19.138 2.418 5.787 1.00 0.00 C ATOM 33 O GLY A 4 -17.954 2.750 5.740 1.00 0.00 O ATOM 0 H GLY A 4 -21.279 3.463 6.575 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -20.534 2.292 4.170 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -19.665 3.811 4.250 1.00 0.00 H new ATOM 37 N SER A 5 -19.602 1.505 6.635 1.00 0.00 N ATOM 38 CA SER A 5 -18.725 0.830 7.584 1.00 0.00 C ATOM 39 C SER A 5 -17.728 -0.069 6.859 1.00 0.00 C ATOM 40 O SER A 5 -16.536 -0.066 7.165 1.00 0.00 O ATOM 41 CB SER A 5 -19.550 0.002 8.572 1.00 0.00 C ATOM 42 OG SER A 5 -20.243 -1.042 7.909 1.00 0.00 O ATOM 0 H SER A 5 -20.579 1.216 6.684 1.00 0.00 H new ATOM 0 HA SER A 5 -18.169 1.591 8.132 1.00 0.00 H new ATOM 0 HB2 SER A 5 -18.895 -0.419 9.334 1.00 0.00 H new ATOM 0 HB3 SER A 5 -20.263 0.647 9.086 1.00 0.00 H new ATOM 0 HG SER A 5 -20.761 -1.557 8.562 1.00 0.00 H new ATOM 48 N SER A 6 -18.225 -0.837 5.895 1.00 0.00 N ATOM 49 CA SER A 6 -17.380 -1.744 5.127 1.00 0.00 C ATOM 50 C SER A 6 -16.707 -1.011 3.971 1.00 0.00 C ATOM 51 O SER A 6 -17.328 -0.748 2.942 1.00 0.00 O ATOM 52 CB SER A 6 -18.206 -2.915 4.592 1.00 0.00 C ATOM 53 OG SER A 6 -18.760 -3.675 5.651 1.00 0.00 O ATOM 0 H SER A 6 -19.209 -0.849 5.627 1.00 0.00 H new ATOM 0 HA SER A 6 -16.605 -2.129 5.790 1.00 0.00 H new ATOM 0 HB2 SER A 6 -19.005 -2.538 3.954 1.00 0.00 H new ATOM 0 HB3 SER A 6 -17.577 -3.554 3.972 1.00 0.00 H new ATOM 0 HG SER A 6 -19.285 -4.416 5.282 1.00 0.00 H new ATOM 59 N GLY A 7 -15.431 -0.683 4.149 1.00 0.00 N ATOM 60 CA GLY A 7 -14.693 0.017 3.113 1.00 0.00 C ATOM 61 C GLY A 7 -13.229 0.196 3.465 1.00 0.00 C ATOM 62 O GLY A 7 -12.797 1.269 3.888 1.00 0.00 O ATOM 0 H GLY A 7 -14.895 -0.889 4.992 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -14.774 -0.536 2.177 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -15.146 0.994 2.946 1.00 0.00 H new ATOM 66 N PRO A 8 -12.439 -0.874 3.291 1.00 0.00 N ATOM 67 CA PRO A 8 -11.004 -0.855 3.588 1.00 0.00 C ATOM 68 C PRO A 8 -10.220 0.006 2.604 1.00 0.00 C ATOM 69 O PRO A 8 -10.776 0.521 1.634 1.00 0.00 O ATOM 70 CB PRO A 8 -10.595 -2.324 3.457 1.00 0.00 C ATOM 71 CG PRO A 8 -11.599 -2.915 2.528 1.00 0.00 C ATOM 72 CD PRO A 8 -12.887 -2.184 2.791 1.00 0.00 C ATOM 0 HA PRO A 8 -10.796 -0.427 4.569 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.584 -2.420 3.061 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.607 -2.826 4.424 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -11.288 -2.796 1.490 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -11.714 -3.984 2.706 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -13.485 -2.085 1.885 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -13.502 -2.705 3.524 1.00 0.00 H new ATOM 80 N VAL A 9 -8.924 0.159 2.860 1.00 0.00 N ATOM 81 CA VAL A 9 -8.063 0.957 1.995 1.00 0.00 C ATOM 82 C VAL A 9 -6.991 0.093 1.340 1.00 0.00 C ATOM 83 O VAL A 9 -6.942 -1.118 1.547 1.00 0.00 O ATOM 84 CB VAL A 9 -7.382 2.096 2.777 1.00 0.00 C ATOM 85 CG1 VAL A 9 -8.236 3.354 2.741 1.00 0.00 C ATOM 86 CG2 VAL A 9 -7.109 1.667 4.211 1.00 0.00 C ATOM 0 H VAL A 9 -8.448 -0.259 3.659 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.701 1.388 1.223 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.428 2.321 2.301 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.739 4.148 3.299 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.375 3.670 1.707 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.207 3.148 3.191 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -6.628 2.483 4.750 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.050 1.414 4.700 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -6.454 0.796 4.212 1.00 0.00 H new ATOM 96 N GLY A 10 -6.131 0.727 0.547 1.00 0.00 N ATOM 97 CA GLY A 10 -5.071 0.001 -0.127 1.00 0.00 C ATOM 98 C GLY A 10 -5.560 -0.726 -1.364 1.00 0.00 C ATOM 99 O GLY A 10 -6.741 -1.058 -1.470 1.00 0.00 O ATOM 0 H GLY A 10 -6.150 1.730 0.360 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.280 0.697 -0.407 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.632 -0.719 0.564 1.00 0.00 H new ATOM 103 N TRP A 11 -4.653 -0.971 -2.302 1.00 0.00 N ATOM 104 CA TRP A 11 -5.000 -1.661 -3.539 1.00 0.00 C ATOM 105 C TRP A 11 -4.749 -3.160 -3.415 1.00 0.00 C ATOM 106 O TRP A 11 -3.631 -3.589 -3.128 1.00 0.00 O ATOM 107 CB TRP A 11 -4.194 -1.092 -4.708 1.00 0.00 C ATOM 108 CG TRP A 11 -2.733 -0.948 -4.408 1.00 0.00 C ATOM 109 CD1 TRP A 11 -2.088 0.183 -3.996 1.00 0.00 C ATOM 110 CD2 TRP A 11 -1.735 -1.971 -4.500 1.00 0.00 C ATOM 111 NE1 TRP A 11 -0.749 -0.075 -3.825 1.00 0.00 N ATOM 112 CE2 TRP A 11 -0.507 -1.389 -4.127 1.00 0.00 C ATOM 113 CE3 TRP A 11 -1.759 -3.321 -4.858 1.00 0.00 C ATOM 114 CZ2 TRP A 11 0.683 -2.112 -4.105 1.00 0.00 C ATOM 115 CZ3 TRP A 11 -0.577 -4.037 -4.836 1.00 0.00 C ATOM 116 CH2 TRP A 11 0.630 -3.432 -4.461 1.00 0.00 C ATOM 0 H TRP A 11 -3.672 -0.702 -2.230 1.00 0.00 H new ATOM 0 HA TRP A 11 -6.062 -1.503 -3.728 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -4.317 -1.741 -5.575 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.600 -0.117 -4.979 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.561 1.140 -3.829 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -0.049 0.602 -3.522 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.685 -3.797 -5.147 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.614 -1.647 -3.817 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.584 -5.081 -5.113 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.536 -4.019 -4.453 1.00 0.00 H new ATOM 127 N GLN A 12 -5.794 -3.951 -3.633 1.00 0.00 N ATOM 128 CA GLN A 12 -5.685 -5.402 -3.544 1.00 0.00 C ATOM 129 C GLN A 12 -4.790 -5.949 -4.651 1.00 0.00 C ATOM 130 O GLN A 12 -5.157 -5.932 -5.827 1.00 0.00 O ATOM 131 CB GLN A 12 -7.071 -6.045 -3.629 1.00 0.00 C ATOM 132 CG GLN A 12 -7.210 -7.302 -2.786 1.00 0.00 C ATOM 133 CD GLN A 12 -8.628 -7.521 -2.295 1.00 0.00 C ATOM 134 OE1 GLN A 12 -8.873 -7.612 -1.091 1.00 0.00 O ATOM 135 NE2 GLN A 12 -9.571 -7.607 -3.225 1.00 0.00 N ATOM 0 H GLN A 12 -6.726 -3.612 -3.872 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.236 -5.649 -2.582 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.819 -5.319 -3.311 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.286 -6.289 -4.669 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.895 -8.165 -3.373 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.539 -7.237 -1.930 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.324 -7.526 -4.211 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.543 -7.754 -2.953 1.00 0.00 H new ATOM 144 N CYS A 13 -3.614 -6.435 -4.268 1.00 0.00 N ATOM 145 CA CYS A 13 -2.665 -6.986 -5.227 1.00 0.00 C ATOM 146 C CYS A 13 -3.388 -7.773 -6.317 1.00 0.00 C ATOM 147 O CYS A 13 -4.167 -8.687 -6.044 1.00 0.00 O ATOM 148 CB CYS A 13 -1.655 -7.889 -4.516 1.00 0.00 C ATOM 149 SG CYS A 13 -0.027 -7.971 -5.331 1.00 0.00 S ATOM 0 H CYS A 13 -3.296 -6.458 -3.299 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.135 -6.156 -5.693 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.521 -7.532 -3.495 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.067 -8.896 -4.450 1.00 0.00 H new ATOM 154 N PRO A 14 -3.124 -7.413 -7.581 1.00 0.00 N ATOM 155 CA PRO A 14 -3.738 -8.072 -8.737 1.00 0.00 C ATOM 156 C PRO A 14 -3.225 -9.495 -8.933 1.00 0.00 C ATOM 157 O PRO A 14 -3.568 -10.160 -9.910 1.00 0.00 O ATOM 158 CB PRO A 14 -3.320 -7.187 -9.914 1.00 0.00 C ATOM 159 CG PRO A 14 -2.063 -6.527 -9.464 1.00 0.00 C ATOM 160 CD PRO A 14 -2.205 -6.333 -7.980 1.00 0.00 C ATOM 0 HA PRO A 14 -4.817 -8.172 -8.623 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.156 -7.778 -10.815 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.090 -6.453 -10.150 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.194 -7.143 -9.696 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.921 -5.572 -9.970 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.245 -6.414 -7.471 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.611 -5.350 -7.740 1.00 0.00 H new ATOM 168 N GLY A 15 -2.402 -9.957 -7.996 1.00 0.00 N ATOM 169 CA GLY A 15 -1.856 -11.298 -8.084 1.00 0.00 C ATOM 170 C GLY A 15 -2.136 -12.122 -6.843 1.00 0.00 C ATOM 171 O GLY A 15 -2.490 -13.297 -6.935 1.00 0.00 O ATOM 0 H GLY A 15 -2.104 -9.426 -7.178 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.278 -11.802 -8.954 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.779 -11.239 -8.241 1.00 0.00 H new ATOM 175 N CYS A 16 -1.977 -11.504 -5.677 1.00 0.00 N ATOM 176 CA CYS A 16 -2.213 -12.187 -4.411 1.00 0.00 C ATOM 177 C CYS A 16 -3.372 -11.543 -3.654 1.00 0.00 C ATOM 178 O CYS A 16 -3.704 -11.951 -2.540 1.00 0.00 O ATOM 179 CB CYS A 16 -0.949 -12.160 -3.549 1.00 0.00 C ATOM 180 SG CYS A 16 -0.591 -10.537 -2.804 1.00 0.00 S ATOM 0 H CYS A 16 -1.686 -10.531 -5.583 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.474 -13.223 -4.628 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.049 -12.899 -2.754 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.099 -12.463 -4.160 1.00 0.00 H new ATOM 185 N THR A 17 -3.984 -10.535 -4.266 1.00 0.00 N ATOM 186 CA THR A 17 -5.104 -9.834 -3.651 1.00 0.00 C ATOM 187 C THR A 17 -4.779 -9.429 -2.218 1.00 0.00 C ATOM 188 O THR A 17 -5.619 -9.543 -1.325 1.00 0.00 O ATOM 189 CB THR A 17 -6.378 -10.701 -3.651 1.00 0.00 C ATOM 190 OG1 THR A 17 -6.165 -11.885 -2.874 1.00 0.00 O ATOM 191 CG2 THR A 17 -6.771 -11.084 -5.070 1.00 0.00 C ATOM 0 H THR A 17 -3.723 -10.185 -5.188 1.00 0.00 H new ATOM 0 HA THR A 17 -5.282 -8.939 -4.247 1.00 0.00 H new ATOM 0 HB THR A 17 -7.187 -10.119 -3.211 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.339 -11.791 -2.355 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.673 -11.696 -5.045 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.961 -10.182 -5.651 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.962 -11.650 -5.532 1.00 0.00 H new ATOM 199 N PHE A 18 -3.556 -8.955 -2.005 1.00 0.00 N ATOM 200 CA PHE A 18 -3.120 -8.533 -0.679 1.00 0.00 C ATOM 201 C PHE A 18 -3.312 -7.030 -0.496 1.00 0.00 C ATOM 202 O PHE A 18 -2.400 -6.242 -0.747 1.00 0.00 O ATOM 203 CB PHE A 18 -1.651 -8.901 -0.461 1.00 0.00 C ATOM 204 CG PHE A 18 -1.091 -8.389 0.836 1.00 0.00 C ATOM 205 CD1 PHE A 18 -1.416 -9.000 2.035 1.00 0.00 C ATOM 206 CD2 PHE A 18 -0.240 -7.296 0.854 1.00 0.00 C ATOM 207 CE1 PHE A 18 -0.902 -8.532 3.230 1.00 0.00 C ATOM 208 CE2 PHE A 18 0.277 -6.823 2.045 1.00 0.00 C ATOM 209 CZ PHE A 18 -0.055 -7.442 3.235 1.00 0.00 C ATOM 0 H PHE A 18 -2.849 -8.853 -2.733 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.731 -9.052 0.059 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.548 -9.986 -0.489 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -1.059 -8.504 -1.285 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.079 -9.853 2.037 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.022 -6.808 -0.073 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.163 -9.018 4.158 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.940 -5.970 2.046 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.347 -7.074 4.167 1.00 0.00 H new ATOM 219 N ILE A 19 -4.505 -6.641 -0.058 1.00 0.00 N ATOM 220 CA ILE A 19 -4.817 -5.234 0.158 1.00 0.00 C ATOM 221 C ILE A 19 -3.587 -4.464 0.625 1.00 0.00 C ATOM 222 O ILE A 19 -3.287 -4.416 1.817 1.00 0.00 O ATOM 223 CB ILE A 19 -5.942 -5.060 1.196 1.00 0.00 C ATOM 224 CG1 ILE A 19 -7.244 -5.673 0.677 1.00 0.00 C ATOM 225 CG2 ILE A 19 -6.136 -3.587 1.525 1.00 0.00 C ATOM 226 CD1 ILE A 19 -7.922 -4.838 -0.386 1.00 0.00 C ATOM 0 H ILE A 19 -5.271 -7.280 0.154 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.152 -4.834 -0.799 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.657 -5.581 2.110 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.034 -6.663 0.271 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -7.930 -5.810 1.513 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.934 -3.480 2.260 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.211 -3.180 1.933 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.402 -3.044 0.618 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.838 -5.333 -0.708 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -8.164 -3.856 0.022 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.253 -4.722 -1.239 1.00 0.00 H new ATOM 238 N ASN A 20 -2.879 -3.860 -0.324 1.00 0.00 N ATOM 239 CA ASN A 20 -1.680 -3.090 -0.011 1.00 0.00 C ATOM 240 C ASN A 20 -2.013 -1.610 0.154 1.00 0.00 C ATOM 241 O ASN A 20 -2.746 -1.033 -0.650 1.00 0.00 O ATOM 242 CB ASN A 20 -0.631 -3.269 -1.110 1.00 0.00 C ATOM 243 CG ASN A 20 0.106 -4.589 -0.996 1.00 0.00 C ATOM 244 OD1 ASN A 20 0.890 -4.797 -0.071 1.00 0.00 O ATOM 245 ND2 ASN A 20 -0.144 -5.489 -1.940 1.00 0.00 N ATOM 0 H ASN A 20 -3.115 -3.889 -1.316 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.275 -3.461 0.931 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.116 -3.210 -2.084 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.086 -2.450 -1.061 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.322 -6.396 -1.916 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.802 -5.273 -2.689 1.00 0.00 H new ATOM 252 N LYS A 21 -1.468 -1.000 1.201 1.00 0.00 N ATOM 253 CA LYS A 21 -1.704 0.413 1.472 1.00 0.00 C ATOM 254 C LYS A 21 -1.604 1.237 0.192 1.00 0.00 C ATOM 255 O LYS A 21 -0.835 0.925 -0.718 1.00 0.00 O ATOM 256 CB LYS A 21 -0.698 0.931 2.503 1.00 0.00 C ATOM 257 CG LYS A 21 -0.889 0.339 3.889 1.00 0.00 C ATOM 258 CD LYS A 21 -0.212 1.183 4.955 1.00 0.00 C ATOM 259 CE LYS A 21 -1.003 2.449 5.248 1.00 0.00 C ATOM 260 NZ LYS A 21 -0.473 3.170 6.439 1.00 0.00 N ATOM 0 H LYS A 21 -0.859 -1.463 1.876 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.712 0.516 1.873 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.311 0.708 2.158 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.781 2.016 2.566 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.954 0.260 4.108 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.483 -0.672 3.913 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.105 0.599 5.869 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.793 1.448 4.627 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.969 3.107 4.380 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.050 2.193 5.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.038 4.027 6.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.528 2.551 7.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.518 3.436 6.271 1.00 0.00 H new ATOM 274 N PRO A 22 -2.398 2.315 0.117 1.00 0.00 N ATOM 275 CA PRO A 22 -2.415 3.207 -1.046 1.00 0.00 C ATOM 276 C PRO A 22 -1.133 4.021 -1.172 1.00 0.00 C ATOM 277 O PRO A 22 -0.970 4.804 -2.109 1.00 0.00 O ATOM 278 CB PRO A 22 -3.608 4.126 -0.771 1.00 0.00 C ATOM 279 CG PRO A 22 -3.757 4.120 0.711 1.00 0.00 C ATOM 280 CD PRO A 22 -3.340 2.748 1.163 1.00 0.00 C ATOM 0 HA PRO A 22 -2.492 2.654 -1.982 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.427 5.133 -1.147 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.510 3.761 -1.261 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.134 4.888 1.169 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.787 4.330 1.001 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.866 2.775 2.144 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.193 2.074 1.240 1.00 0.00 H new ATOM 288 N THR A 23 -0.222 3.833 -0.222 1.00 0.00 N ATOM 289 CA THR A 23 1.047 4.550 -0.226 1.00 0.00 C ATOM 290 C THR A 23 2.184 3.654 -0.701 1.00 0.00 C ATOM 291 O THR A 23 3.248 4.138 -1.090 1.00 0.00 O ATOM 292 CB THR A 23 1.388 5.095 1.174 1.00 0.00 C ATOM 293 OG1 THR A 23 1.360 4.033 2.134 1.00 0.00 O ATOM 294 CG2 THR A 23 0.407 6.183 1.585 1.00 0.00 C ATOM 0 H THR A 23 -0.340 3.190 0.561 1.00 0.00 H new ATOM 0 HA THR A 23 0.935 5.386 -0.916 1.00 0.00 H new ATOM 0 HB THR A 23 2.389 5.525 1.138 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.580 4.388 3.021 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.668 6.552 2.577 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.452 7.003 0.869 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.603 5.774 1.604 1.00 0.00 H new ATOM 302 N ARG A 24 1.954 2.345 -0.668 1.00 0.00 N ATOM 303 CA ARG A 24 2.960 1.381 -1.095 1.00 0.00 C ATOM 304 C ARG A 24 2.789 1.034 -2.571 1.00 0.00 C ATOM 305 O ARG A 24 1.843 0.353 -2.968 1.00 0.00 O ATOM 306 CB ARG A 24 2.872 0.111 -0.248 1.00 0.00 C ATOM 307 CG ARG A 24 4.129 -0.742 -0.297 1.00 0.00 C ATOM 308 CD ARG A 24 3.857 -2.163 0.174 1.00 0.00 C ATOM 309 NE ARG A 24 4.056 -2.310 1.613 1.00 0.00 N ATOM 310 CZ ARG A 24 5.239 -2.537 2.173 1.00 0.00 C ATOM 311 NH1 ARG A 24 6.323 -2.643 1.418 1.00 0.00 N ATOM 312 NH2 ARG A 24 5.338 -2.659 3.491 1.00 0.00 N ATOM 0 H ARG A 24 1.079 1.928 -0.350 1.00 0.00 H new ATOM 0 HA ARG A 24 3.942 1.834 -0.958 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.671 0.388 0.787 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.025 -0.485 -0.589 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.516 -0.763 -1.316 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.900 -0.292 0.328 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.834 -2.440 -0.081 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.515 -2.852 -0.355 1.00 0.00 H new ATOM 0 HE ARG A 24 3.241 -2.234 2.222 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.250 -2.550 0.405 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.230 -2.817 1.850 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.505 -2.578 4.075 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.247 -2.833 3.920 1.00 0.00 H new ATOM 326 N PRO A 25 3.724 1.513 -3.404 1.00 0.00 N ATOM 327 CA PRO A 25 3.699 1.266 -4.849 1.00 0.00 C ATOM 328 C PRO A 25 3.996 -0.189 -5.194 1.00 0.00 C ATOM 329 O PRO A 25 4.062 -0.559 -6.366 1.00 0.00 O ATOM 330 CB PRO A 25 4.804 2.180 -5.385 1.00 0.00 C ATOM 331 CG PRO A 25 5.736 2.360 -4.236 1.00 0.00 C ATOM 332 CD PRO A 25 4.880 2.332 -3.000 1.00 0.00 C ATOM 0 HA PRO A 25 2.717 1.465 -5.279 1.00 0.00 H new ATOM 0 HB2 PRO A 25 5.310 1.730 -6.239 1.00 0.00 H new ATOM 0 HB3 PRO A 25 4.400 3.135 -5.721 1.00 0.00 H new ATOM 0 HG2 PRO A 25 6.483 1.567 -4.211 1.00 0.00 H new ATOM 0 HG3 PRO A 25 6.276 3.304 -4.316 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.409 1.891 -2.155 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.576 3.335 -2.699 1.00 0.00 H new ATOM 340 N GLY A 26 4.176 -1.012 -4.165 1.00 0.00 N ATOM 341 CA GLY A 26 4.464 -2.418 -4.381 1.00 0.00 C ATOM 342 C GLY A 26 3.718 -3.317 -3.415 1.00 0.00 C ATOM 343 O GLY A 26 3.058 -2.838 -2.493 1.00 0.00 O ATOM 0 H GLY A 26 4.127 -0.730 -3.186 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.198 -2.688 -5.403 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.536 -2.587 -4.276 1.00 0.00 H new ATOM 347 N CYS A 27 3.822 -4.625 -3.627 1.00 0.00 N ATOM 348 CA CYS A 27 3.150 -5.595 -2.770 1.00 0.00 C ATOM 349 C CYS A 27 4.095 -6.111 -1.689 1.00 0.00 C ATOM 350 O CYS A 27 5.311 -5.946 -1.784 1.00 0.00 O ATOM 351 CB CYS A 27 2.623 -6.764 -3.604 1.00 0.00 C ATOM 352 SG CYS A 27 2.448 -8.321 -2.674 1.00 0.00 S ATOM 0 H CYS A 27 4.365 -5.038 -4.385 1.00 0.00 H new ATOM 0 HA CYS A 27 2.311 -5.096 -2.286 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.653 -6.491 -4.021 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.296 -6.929 -4.445 1.00 0.00 H new ATOM 357 N GLU A 28 3.526 -6.737 -0.664 1.00 0.00 N ATOM 358 CA GLU A 28 4.318 -7.278 0.435 1.00 0.00 C ATOM 359 C GLU A 28 4.417 -8.797 0.339 1.00 0.00 C ATOM 360 O GLU A 28 5.472 -9.379 0.593 1.00 0.00 O ATOM 361 CB GLU A 28 3.705 -6.880 1.779 1.00 0.00 C ATOM 362 CG GLU A 28 4.428 -7.471 2.977 1.00 0.00 C ATOM 363 CD GLU A 28 3.745 -7.144 4.291 1.00 0.00 C ATOM 364 OE1 GLU A 28 3.119 -6.068 4.383 1.00 0.00 O ATOM 365 OE2 GLU A 28 3.837 -7.966 5.227 1.00 0.00 O ATOM 0 H GLU A 28 2.521 -6.882 -0.571 1.00 0.00 H new ATOM 0 HA GLU A 28 5.323 -6.861 0.364 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.709 -5.793 1.863 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.663 -7.198 1.802 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.488 -8.553 2.863 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.451 -7.096 3.000 1.00 0.00 H new ATOM 372 N MET A 29 3.310 -9.434 -0.030 1.00 0.00 N ATOM 373 CA MET A 29 3.272 -10.886 -0.161 1.00 0.00 C ATOM 374 C MET A 29 4.126 -11.349 -1.337 1.00 0.00 C ATOM 375 O MET A 29 5.242 -11.836 -1.153 1.00 0.00 O ATOM 376 CB MET A 29 1.830 -11.365 -0.342 1.00 0.00 C ATOM 377 CG MET A 29 0.965 -11.171 0.892 1.00 0.00 C ATOM 378 SD MET A 29 1.230 -12.450 2.135 1.00 0.00 S ATOM 379 CE MET A 29 2.061 -11.511 3.414 1.00 0.00 C ATOM 0 H MET A 29 2.428 -8.968 -0.243 1.00 0.00 H new ATOM 0 HA MET A 29 3.679 -11.319 0.753 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.380 -10.830 -1.178 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.838 -12.422 -0.607 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.177 -10.195 1.330 1.00 0.00 H new ATOM 0 HG3 MET A 29 -0.085 -11.167 0.598 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.292 -12.166 4.254 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.985 -11.092 3.016 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.412 -10.703 3.752 1.00 0.00 H new ATOM 389 N CYS A 30 3.595 -11.194 -2.545 1.00 0.00 N ATOM 390 CA CYS A 30 4.308 -11.596 -3.751 1.00 0.00 C ATOM 391 C CYS A 30 5.089 -10.424 -4.339 1.00 0.00 C ATOM 392 O CYS A 30 5.447 -10.431 -5.517 1.00 0.00 O ATOM 393 CB CYS A 30 3.327 -12.142 -4.790 1.00 0.00 C ATOM 394 SG CYS A 30 2.118 -10.916 -5.387 1.00 0.00 S ATOM 0 H CYS A 30 2.673 -10.793 -2.715 1.00 0.00 H new ATOM 0 HA CYS A 30 5.015 -12.380 -3.480 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.891 -12.525 -5.641 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.789 -12.986 -4.358 1.00 0.00 H new ATOM 399 N CYS A 31 5.348 -9.418 -3.510 1.00 0.00 N ATOM 400 CA CYS A 31 6.085 -8.238 -3.947 1.00 0.00 C ATOM 401 C CYS A 31 5.769 -7.907 -5.401 1.00 0.00 C ATOM 402 O CYS A 31 6.624 -7.414 -6.137 1.00 0.00 O ATOM 403 CB CYS A 31 7.589 -8.459 -3.777 1.00 0.00 C ATOM 404 SG CYS A 31 8.148 -8.440 -2.057 1.00 0.00 S ATOM 0 H CYS A 31 5.059 -9.396 -2.532 1.00 0.00 H new ATOM 0 HA CYS A 31 5.776 -7.397 -3.327 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.858 -9.416 -4.225 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.124 -7.687 -4.330 1.00 0.00 H new ATOM 0 HG CYS A 31 9.432 -8.637 -2.016 1.00 0.00 H new ATOM 410 N ARG A 32 4.534 -8.182 -5.811 1.00 0.00 N ATOM 411 CA ARG A 32 4.106 -7.916 -7.178 1.00 0.00 C ATOM 412 C ARG A 32 3.788 -6.436 -7.370 1.00 0.00 C ATOM 413 O ARG A 32 2.873 -5.901 -6.744 1.00 0.00 O ATOM 414 CB ARG A 32 2.879 -8.761 -7.525 1.00 0.00 C ATOM 415 CG ARG A 32 2.319 -8.484 -8.910 1.00 0.00 C ATOM 416 CD ARG A 32 1.065 -9.301 -9.178 1.00 0.00 C ATOM 417 NE ARG A 32 1.378 -10.652 -9.636 1.00 0.00 N ATOM 418 CZ ARG A 32 1.693 -10.947 -10.892 1.00 0.00 C ATOM 419 NH1 ARG A 32 1.737 -9.992 -11.811 1.00 0.00 N ATOM 420 NH2 ARG A 32 1.966 -12.201 -11.232 1.00 0.00 N ATOM 0 H ARG A 32 3.813 -8.589 -5.215 1.00 0.00 H new ATOM 0 HA ARG A 32 4.924 -8.184 -7.846 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.143 -9.816 -7.454 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.101 -8.577 -6.784 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.090 -7.423 -9.005 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.073 -8.716 -9.662 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.467 -9.356 -8.268 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.457 -8.796 -9.928 1.00 0.00 H new ATOM 0 HE ARG A 32 1.353 -11.410 -8.954 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.529 -9.027 -11.554 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.979 -10.222 -12.775 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.934 -12.939 -10.528 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.208 -12.427 -12.197 1.00 0.00 H new ATOM 434 N ALA A 33 4.549 -5.780 -8.240 1.00 0.00 N ATOM 435 CA ALA A 33 4.348 -4.363 -8.515 1.00 0.00 C ATOM 436 C ALA A 33 2.865 -4.006 -8.501 1.00 0.00 C ATOM 437 O ALA A 33 2.013 -4.844 -8.797 1.00 0.00 O ATOM 438 CB ALA A 33 4.968 -3.992 -9.854 1.00 0.00 C ATOM 0 H ALA A 33 5.311 -6.208 -8.767 1.00 0.00 H new ATOM 0 HA ALA A 33 4.841 -3.792 -7.728 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.810 -2.931 -10.046 1.00 0.00 H new ATOM 0 HB2 ALA A 33 6.037 -4.201 -9.830 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.501 -4.578 -10.646 1.00 0.00 H new ATOM 444 N ARG A 34 2.565 -2.759 -8.153 1.00 0.00 N ATOM 445 CA ARG A 34 1.185 -2.293 -8.098 1.00 0.00 C ATOM 446 C ARG A 34 0.625 -2.082 -9.502 1.00 0.00 C ATOM 447 O ARG A 34 1.314 -1.610 -10.406 1.00 0.00 O ATOM 448 CB ARG A 34 1.096 -0.990 -7.301 1.00 0.00 C ATOM 449 CG ARG A 34 -0.307 -0.408 -7.240 1.00 0.00 C ATOM 450 CD ARG A 34 -0.278 1.089 -6.975 1.00 0.00 C ATOM 451 NE ARG A 34 0.188 1.397 -5.626 1.00 0.00 N ATOM 452 CZ ARG A 34 -0.037 2.556 -5.017 1.00 0.00 C ATOM 453 NH1 ARG A 34 -0.719 3.511 -5.635 1.00 0.00 N ATOM 454 NH2 ARG A 34 0.419 2.762 -3.789 1.00 0.00 N ATOM 0 H ARG A 34 3.259 -2.054 -7.905 1.00 0.00 H new ATOM 0 HA ARG A 34 0.590 -3.058 -7.600 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.450 -1.170 -6.286 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.766 -0.255 -7.747 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.824 -0.602 -8.180 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.875 -0.907 -6.455 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.373 1.573 -7.703 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.277 1.502 -7.116 1.00 0.00 H new ATOM 0 HE ARG A 34 0.715 0.683 -5.124 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.072 3.356 -6.579 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.891 4.400 -5.166 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.944 2.030 -3.310 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.245 3.653 -3.323 1.00 0.00 H new ATOM 468 N PRO A 35 -0.653 -2.441 -9.690 1.00 0.00 N ATOM 469 CA PRO A 35 -1.333 -2.300 -10.981 1.00 0.00 C ATOM 470 C PRO A 35 -1.586 -0.841 -11.347 1.00 0.00 C ATOM 471 O PRO A 35 -2.082 -0.065 -10.532 1.00 0.00 O ATOM 472 CB PRO A 35 -2.659 -3.035 -10.765 1.00 0.00 C ATOM 473 CG PRO A 35 -2.894 -2.968 -9.296 1.00 0.00 C ATOM 474 CD PRO A 35 -1.534 -3.010 -8.656 1.00 0.00 C ATOM 0 HA PRO A 35 -0.737 -2.699 -11.802 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.470 -2.560 -11.318 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -2.600 -4.067 -11.110 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -3.424 -2.054 -9.027 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -3.509 -3.803 -8.961 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -1.504 -2.425 -7.737 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.243 -4.028 -8.396 1.00 0.00 H new ATOM 482 N GLU A 36 -1.242 -0.477 -12.578 1.00 0.00 N ATOM 483 CA GLU A 36 -1.432 0.889 -13.051 1.00 0.00 C ATOM 484 C GLU A 36 -2.914 1.247 -13.101 1.00 0.00 C ATOM 485 O GLU A 36 -3.332 2.283 -12.584 1.00 0.00 O ATOM 486 CB GLU A 36 -0.807 1.065 -14.436 1.00 0.00 C ATOM 487 CG GLU A 36 0.707 1.195 -14.409 1.00 0.00 C ATOM 488 CD GLU A 36 1.405 -0.141 -14.241 1.00 0.00 C ATOM 489 OE1 GLU A 36 0.799 -1.174 -14.595 1.00 0.00 O ATOM 490 OE2 GLU A 36 2.555 -0.153 -13.756 1.00 0.00 O ATOM 0 H GLU A 36 -0.831 -1.108 -13.265 1.00 0.00 H new ATOM 0 HA GLU A 36 -0.937 1.560 -12.349 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.079 0.213 -15.059 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.231 1.952 -14.907 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.044 1.663 -15.334 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.996 1.857 -13.593 1.00 0.00 H new ATOM 497 N ALA A 37 -3.705 0.381 -13.727 1.00 0.00 N ATOM 498 CA ALA A 37 -5.141 0.603 -13.844 1.00 0.00 C ATOM 499 C ALA A 37 -5.709 1.203 -12.562 1.00 0.00 C ATOM 500 O ALA A 37 -6.380 2.235 -12.593 1.00 0.00 O ATOM 501 CB ALA A 37 -5.851 -0.700 -14.180 1.00 0.00 C ATOM 0 H ALA A 37 -3.375 -0.481 -14.161 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.310 1.314 -14.653 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -6.923 -0.519 -14.264 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -5.473 -1.087 -15.126 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -5.667 -1.429 -13.391 1.00 0.00 H new ATOM 507 N TYR A 38 -5.437 0.550 -11.438 1.00 0.00 N ATOM 508 CA TYR A 38 -5.925 1.018 -10.146 1.00 0.00 C ATOM 509 C TYR A 38 -5.704 2.519 -9.991 1.00 0.00 C ATOM 510 O TYR A 38 -4.832 3.098 -10.638 1.00 0.00 O ATOM 511 CB TYR A 38 -5.225 0.268 -9.011 1.00 0.00 C ATOM 512 CG TYR A 38 -5.258 1.001 -7.689 1.00 0.00 C ATOM 513 CD1 TYR A 38 -6.434 1.099 -6.956 1.00 0.00 C ATOM 514 CD2 TYR A 38 -4.113 1.595 -7.173 1.00 0.00 C ATOM 515 CE1 TYR A 38 -6.469 1.769 -5.749 1.00 0.00 C ATOM 516 CE2 TYR A 38 -4.138 2.265 -5.965 1.00 0.00 C ATOM 517 CZ TYR A 38 -5.319 2.350 -5.257 1.00 0.00 C ATOM 518 OH TYR A 38 -5.349 3.017 -4.054 1.00 0.00 O ATOM 0 H TYR A 38 -4.882 -0.304 -11.395 1.00 0.00 H new ATOM 0 HA TYR A 38 -6.996 0.820 -10.097 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -5.695 -0.708 -8.888 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -4.187 0.089 -9.291 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -7.336 0.643 -7.337 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -3.187 1.532 -7.726 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -7.392 1.838 -5.193 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -3.238 2.720 -5.577 1.00 0.00 H new ATOM 0 HH TYR A 38 -4.433 3.157 -3.734 1.00 0.00 H new ATOM 528 N GLN A 39 -6.499 3.142 -9.127 1.00 0.00 N ATOM 529 CA GLN A 39 -6.391 4.576 -8.886 1.00 0.00 C ATOM 530 C GLN A 39 -6.179 4.864 -7.403 1.00 0.00 C ATOM 531 O GLN A 39 -6.748 4.194 -6.542 1.00 0.00 O ATOM 532 CB GLN A 39 -7.646 5.294 -9.383 1.00 0.00 C ATOM 533 CG GLN A 39 -7.985 4.994 -10.834 1.00 0.00 C ATOM 534 CD GLN A 39 -8.871 3.773 -10.986 1.00 0.00 C ATOM 535 OE1 GLN A 39 -8.544 2.842 -11.723 1.00 0.00 O ATOM 536 NE2 GLN A 39 -10.000 3.770 -10.287 1.00 0.00 N ATOM 0 H GLN A 39 -7.225 2.676 -8.582 1.00 0.00 H new ATOM 0 HA GLN A 39 -5.527 4.948 -9.437 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -8.490 5.009 -8.755 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -7.510 6.369 -9.265 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -8.485 5.858 -11.272 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -7.063 4.841 -11.394 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -10.231 4.563 -9.689 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -10.636 2.975 -10.349 1.00 0.00 H new ATOM 545 N VAL A 40 -5.355 5.866 -7.112 1.00 0.00 N ATOM 546 CA VAL A 40 -5.068 6.244 -5.734 1.00 0.00 C ATOM 547 C VAL A 40 -5.073 7.760 -5.567 1.00 0.00 C ATOM 548 O VAL A 40 -4.528 8.501 -6.385 1.00 0.00 O ATOM 549 CB VAL A 40 -3.706 5.692 -5.272 1.00 0.00 C ATOM 550 CG1 VAL A 40 -2.616 6.062 -6.266 1.00 0.00 C ATOM 551 CG2 VAL A 40 -3.367 6.206 -3.881 1.00 0.00 C ATOM 0 H VAL A 40 -4.875 6.430 -7.813 1.00 0.00 H new ATOM 0 HA VAL A 40 -5.855 5.811 -5.117 1.00 0.00 H new ATOM 0 HB VAL A 40 -3.770 4.605 -5.227 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.661 5.664 -5.923 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.856 5.641 -7.242 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.549 7.147 -6.346 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.402 5.806 -3.571 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -3.321 7.295 -3.897 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.136 5.886 -3.177 1.00 0.00 H new ATOM 561 N PRO A 41 -5.703 8.233 -4.481 1.00 0.00 N ATOM 562 CA PRO A 41 -5.793 9.665 -4.180 1.00 0.00 C ATOM 563 C PRO A 41 -4.448 10.259 -3.780 1.00 0.00 C ATOM 564 O PRO A 41 -3.924 9.966 -2.706 1.00 0.00 O ATOM 565 CB PRO A 41 -6.773 9.719 -3.005 1.00 0.00 C ATOM 566 CG PRO A 41 -6.660 8.383 -2.356 1.00 0.00 C ATOM 567 CD PRO A 41 -6.374 7.407 -3.464 1.00 0.00 C ATOM 0 HA PRO A 41 -6.112 10.244 -5.046 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -6.515 10.519 -2.311 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -7.791 9.908 -3.347 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -5.862 8.376 -1.614 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -7.582 8.123 -1.835 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -5.737 6.590 -3.125 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -7.289 6.958 -3.850 1.00 0.00 H new ATOM 575 N ALA A 42 -3.893 11.097 -4.650 1.00 0.00 N ATOM 576 CA ALA A 42 -2.609 11.734 -4.386 1.00 0.00 C ATOM 577 C ALA A 42 -2.609 12.425 -3.026 1.00 0.00 C ATOM 578 O ALA A 42 -1.777 12.129 -2.169 1.00 0.00 O ATOM 579 CB ALA A 42 -2.278 12.731 -5.486 1.00 0.00 C ATOM 0 H ALA A 42 -4.313 11.350 -5.544 1.00 0.00 H new ATOM 0 HA ALA A 42 -1.843 10.959 -4.371 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.316 13.199 -5.276 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.228 12.213 -6.444 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -3.053 13.497 -5.528 1.00 0.00 H new ATOM 585 N SER A 43 -3.548 13.347 -2.836 1.00 0.00 N ATOM 586 CA SER A 43 -3.653 14.083 -1.582 1.00 0.00 C ATOM 587 C SER A 43 -3.344 13.178 -0.393 1.00 0.00 C ATOM 588 O SER A 43 -2.863 13.637 0.643 1.00 0.00 O ATOM 589 CB SER A 43 -5.053 14.680 -1.432 1.00 0.00 C ATOM 590 OG SER A 43 -5.381 15.496 -2.543 1.00 0.00 O ATOM 0 H SER A 43 -4.246 13.602 -3.534 1.00 0.00 H new ATOM 0 HA SER A 43 -2.921 14.891 -1.602 1.00 0.00 H new ATOM 0 HB2 SER A 43 -5.785 13.878 -1.337 1.00 0.00 H new ATOM 0 HB3 SER A 43 -5.104 15.269 -0.516 1.00 0.00 H new ATOM 0 HG SER A 43 -6.281 15.864 -2.424 1.00 0.00 H new ATOM 596 N TYR A 44 -3.624 11.889 -0.550 1.00 0.00 N ATOM 597 CA TYR A 44 -3.380 10.919 0.510 1.00 0.00 C ATOM 598 C TYR A 44 -1.898 10.867 0.870 1.00 0.00 C ATOM 599 O TYR A 44 -1.038 10.782 -0.006 1.00 0.00 O ATOM 600 CB TYR A 44 -3.860 9.531 0.081 1.00 0.00 C ATOM 601 CG TYR A 44 -4.238 8.636 1.239 1.00 0.00 C ATOM 602 CD1 TYR A 44 -3.302 8.281 2.202 1.00 0.00 C ATOM 603 CD2 TYR A 44 -5.531 8.145 1.370 1.00 0.00 C ATOM 604 CE1 TYR A 44 -3.643 7.463 3.262 1.00 0.00 C ATOM 605 CE2 TYR A 44 -5.881 7.328 2.427 1.00 0.00 C ATOM 606 CZ TYR A 44 -4.934 6.989 3.370 1.00 0.00 C ATOM 607 OH TYR A 44 -5.278 6.174 4.424 1.00 0.00 O ATOM 0 H TYR A 44 -4.020 11.492 -1.402 1.00 0.00 H new ATOM 0 HA TYR A 44 -3.939 11.234 1.391 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -4.721 9.641 -0.578 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -3.074 9.047 -0.499 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -2.290 8.651 2.121 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -6.275 8.407 0.632 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.903 7.196 4.002 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -6.891 6.957 2.514 1.00 0.00 H new ATOM 0 HH TYR A 44 -6.224 5.929 4.353 1.00 0.00 H new ATOM 617 N GLN A 45 -1.609 10.920 2.166 1.00 0.00 N ATOM 618 CA GLN A 45 -0.232 10.879 2.643 1.00 0.00 C ATOM 619 C GLN A 45 -0.022 9.713 3.603 1.00 0.00 C ATOM 620 O GLN A 45 -0.946 9.260 4.280 1.00 0.00 O ATOM 621 CB GLN A 45 0.130 12.195 3.334 1.00 0.00 C ATOM 622 CG GLN A 45 0.270 13.367 2.376 1.00 0.00 C ATOM 623 CD GLN A 45 0.312 14.703 3.091 1.00 0.00 C ATOM 624 OE1 GLN A 45 -0.396 14.916 4.076 1.00 0.00 O ATOM 625 NE2 GLN A 45 1.143 15.613 2.597 1.00 0.00 N ATOM 0 H GLN A 45 -2.309 10.991 2.904 1.00 0.00 H new ATOM 0 HA GLN A 45 0.420 10.738 1.781 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.636 12.430 4.073 1.00 0.00 H new ATOM 0 HB3 GLN A 45 1.067 12.065 3.876 1.00 0.00 H new ATOM 0 HG2 GLN A 45 1.180 13.245 1.789 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -0.565 13.360 1.675 1.00 0.00 H new ATOM 0 HE21 GLN A 45 1.711 15.394 1.779 1.00 0.00 H new ATOM 0 HE22 GLN A 45 1.213 16.531 3.036 1.00 0.00 H new ATOM 634 N PRO A 46 1.221 9.213 3.665 1.00 0.00 N ATOM 635 CA PRO A 46 1.581 8.092 4.539 1.00 0.00 C ATOM 636 C PRO A 46 1.557 8.477 6.015 1.00 0.00 C ATOM 637 O PRO A 46 1.595 9.659 6.358 1.00 0.00 O ATOM 638 CB PRO A 46 3.005 7.743 4.101 1.00 0.00 C ATOM 639 CG PRO A 46 3.543 9.006 3.521 1.00 0.00 C ATOM 640 CD PRO A 46 2.371 9.703 2.887 1.00 0.00 C ATOM 0 HA PRO A 46 0.878 7.264 4.450 1.00 0.00 H new ATOM 0 HB2 PRO A 46 3.608 7.407 4.945 1.00 0.00 H new ATOM 0 HB3 PRO A 46 3.007 6.938 3.367 1.00 0.00 H new ATOM 0 HG2 PRO A 46 3.996 9.628 4.293 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.318 8.798 2.784 1.00 0.00 H new ATOM 0 HD2 PRO A 46 2.466 10.787 2.950 1.00 0.00 H new ATOM 0 HD3 PRO A 46 2.278 9.452 1.830 1.00 0.00 H new ATOM 648 N SER A 47 1.494 7.473 6.883 1.00 0.00 N ATOM 649 CA SER A 47 1.462 7.707 8.322 1.00 0.00 C ATOM 650 C SER A 47 2.721 8.435 8.782 1.00 0.00 C ATOM 651 O SER A 47 2.652 9.386 9.560 1.00 0.00 O ATOM 652 CB SER A 47 1.323 6.381 9.072 1.00 0.00 C ATOM 653 OG SER A 47 2.543 5.661 9.067 1.00 0.00 O ATOM 0 H SER A 47 1.464 6.489 6.615 1.00 0.00 H new ATOM 0 HA SER A 47 0.599 8.335 8.544 1.00 0.00 H new ATOM 0 HB2 SER A 47 1.014 6.572 10.100 1.00 0.00 H new ATOM 0 HB3 SER A 47 0.540 5.779 8.610 1.00 0.00 H new ATOM 0 HG SER A 47 2.428 4.819 9.554 1.00 0.00 H new ATOM 659 N GLY A 48 3.871 7.981 8.294 1.00 0.00 N ATOM 660 CA GLY A 48 5.130 8.600 8.666 1.00 0.00 C ATOM 661 C GLY A 48 5.616 8.152 10.030 1.00 0.00 C ATOM 662 O GLY A 48 4.832 7.962 10.961 1.00 0.00 O ATOM 0 H GLY A 48 3.954 7.196 7.648 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.885 8.359 7.918 1.00 0.00 H new ATOM 0 HA3 GLY A 48 5.013 9.684 8.663 1.00 0.00 H new ATOM 666 N PRO A 49 6.939 7.974 10.163 1.00 0.00 N ATOM 667 CA PRO A 49 7.558 7.542 11.420 1.00 0.00 C ATOM 668 C PRO A 49 7.496 8.620 12.497 1.00 0.00 C ATOM 669 O PRO A 49 8.173 9.644 12.403 1.00 0.00 O ATOM 670 CB PRO A 49 9.010 7.265 11.024 1.00 0.00 C ATOM 671 CG PRO A 49 9.246 8.120 9.827 1.00 0.00 C ATOM 672 CD PRO A 49 7.933 8.181 9.096 1.00 0.00 C ATOM 0 HA PRO A 49 7.048 6.680 11.850 1.00 0.00 H new ATOM 0 HB2 PRO A 49 9.696 7.518 11.833 1.00 0.00 H new ATOM 0 HB3 PRO A 49 9.163 6.211 10.794 1.00 0.00 H new ATOM 0 HG2 PRO A 49 9.577 9.117 10.119 1.00 0.00 H new ATOM 0 HG3 PRO A 49 10.026 7.698 9.194 1.00 0.00 H new ATOM 0 HD2 PRO A 49 7.794 9.141 8.598 1.00 0.00 H new ATOM 0 HD3 PRO A 49 7.864 7.411 8.328 1.00 0.00 H new ATOM 680 N SER A 50 6.680 8.383 13.519 1.00 0.00 N ATOM 681 CA SER A 50 6.527 9.335 14.612 1.00 0.00 C ATOM 682 C SER A 50 7.511 9.032 15.738 1.00 0.00 C ATOM 683 O SER A 50 8.179 9.929 16.252 1.00 0.00 O ATOM 684 CB SER A 50 5.095 9.303 15.149 1.00 0.00 C ATOM 685 OG SER A 50 4.692 7.978 15.448 1.00 0.00 O ATOM 0 H SER A 50 6.115 7.539 13.613 1.00 0.00 H new ATOM 0 HA SER A 50 6.740 10.331 14.225 1.00 0.00 H new ATOM 0 HB2 SER A 50 5.026 9.919 16.046 1.00 0.00 H new ATOM 0 HB3 SER A 50 4.417 9.735 14.413 1.00 0.00 H new ATOM 0 HG SER A 50 3.774 7.985 15.791 1.00 0.00 H new ATOM 691 N SER A 51 7.595 7.761 16.116 1.00 0.00 N ATOM 692 CA SER A 51 8.494 7.338 17.184 1.00 0.00 C ATOM 693 C SER A 51 9.330 6.139 16.747 1.00 0.00 C ATOM 694 O SER A 51 8.802 5.157 16.226 1.00 0.00 O ATOM 695 CB SER A 51 7.697 6.988 18.442 1.00 0.00 C ATOM 696 OG SER A 51 7.360 8.153 19.173 1.00 0.00 O ATOM 0 H SER A 51 7.051 7.006 15.699 1.00 0.00 H new ATOM 0 HA SER A 51 9.167 8.166 17.408 1.00 0.00 H new ATOM 0 HB2 SER A 51 6.788 6.454 18.164 1.00 0.00 H new ATOM 0 HB3 SER A 51 8.281 6.316 19.071 1.00 0.00 H new ATOM 0 HG SER A 51 6.850 7.902 19.971 1.00 0.00 H new ATOM 702 N GLY A 52 10.639 6.227 16.963 1.00 0.00 N ATOM 703 CA GLY A 52 11.528 5.144 16.587 1.00 0.00 C ATOM 704 C GLY A 52 11.924 5.201 15.125 1.00 0.00 C ATOM 705 O GLY A 52 12.908 5.861 14.796 1.00 0.00 O ATOM 0 H GLY A 52 11.100 7.030 17.392 1.00 0.00 H new ATOM 0 HA2 GLY A 52 12.425 5.183 17.205 1.00 0.00 H new ATOM 0 HA3 GLY A 52 11.041 4.191 16.792 1.00 0.00 H new TER 709 GLY A 52 HETATM 710 ZN ZN A 401 1.051 -9.550 -3.983 1.00 0.00 ZN