USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 367 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 567 HIS HD1 : A 567 HIS ND1 : A 701 ZNZN :(H bumps) USER MOD NoAdj-H: A 605 HIS HD1 : A 605 HIS ND1 : A 702 ZNZN :(H bumps) USER MOD Set 1.1: A 568 ASN :FLIP amide:sc= 0.995 F(o=-2.3,f=1.3) USER MOD Set 1.2: A 598 THR OG1 : rot -119:sc= 0.268 USER MOD Set 2.1: A 595 MET CE :methyl -165:sc= -7.3! (180deg=-7.56!) USER MOD Set 2.2: A 609 GLN : amide:sc= 0.765 K(o=-6.5,f=-9.6) USER MOD Single : A 566 GLN : amide:sc= 0 X(o=0,f=-0.086) USER MOD Single : A 573 THR OG1 : rot 180:sc= 0 USER MOD Single : A 575 THR OG1 : rot 180:sc= 0 USER MOD Single : A 576 THR OG1 : rot 180:sc= 0 USER MOD Single : A 578 THR OG1 : rot 67:sc= 0.435 USER MOD Single : A 579 TYR OH : rot 180:sc= 0 USER MOD Single : A 581 TYR OH : rot 180:sc= 0 USER MOD Single : A 593 GLN : amide:sc= -0.714 X(o=-0.71,f=-0.33) USER MOD Single : A 603 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 604 CYS SG : rot -94:sc= -2.07 USER MOD Single : A 607 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 613 ASN : amide:sc= 0 X(o=0,f=-0.081) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 566 14.428 -2.805 2.587 1.00 0.00 N ATOM 2 CA GLN A 566 13.091 -2.163 2.498 1.00 0.00 C ATOM 3 C GLN A 566 12.081 -3.083 1.821 1.00 0.00 C ATOM 4 O GLN A 566 12.449 -3.938 1.013 1.00 0.00 O ATOM 5 CB GLN A 566 13.228 -0.858 1.710 1.00 0.00 C ATOM 6 CG GLN A 566 12.397 0.283 2.275 1.00 0.00 C ATOM 7 CD GLN A 566 13.144 1.603 2.277 1.00 0.00 C ATOM 8 OE1 GLN A 566 14.201 1.730 2.893 1.00 0.00 O ATOM 9 NE2 GLN A 566 12.595 2.593 1.583 1.00 0.00 N ATOM 0 HA GLN A 566 12.725 -1.958 3.504 1.00 0.00 H new ATOM 0 HB2 GLN A 566 14.276 -0.560 1.695 1.00 0.00 H new ATOM 0 HB3 GLN A 566 12.932 -1.035 0.676 1.00 0.00 H new ATOM 0 HG2 GLN A 566 11.484 0.387 1.689 1.00 0.00 H new ATOM 0 HG3 GLN A 566 12.096 0.039 3.294 1.00 0.00 H new ATOM 0 HE21 GLN A 566 11.717 2.442 1.087 1.00 0.00 H new ATOM 0 HE22 GLN A 566 13.052 3.504 1.546 1.00 0.00 H new ATOM 18 N HIS A 567 10.806 -2.904 2.153 1.00 0.00 N ATOM 19 CA HIS A 567 9.743 -3.718 1.576 1.00 0.00 C ATOM 20 C HIS A 567 9.721 -3.586 0.058 1.00 0.00 C ATOM 21 O HIS A 567 9.810 -2.483 -0.480 1.00 0.00 O ATOM 22 CB HIS A 567 8.385 -3.306 2.152 1.00 0.00 C ATOM 23 CG HIS A 567 8.269 -3.527 3.628 1.00 0.00 C ATOM 24 ND1 HIS A 567 8.047 -4.766 4.190 1.00 0.00 N ATOM 25 CD2 HIS A 567 8.348 -2.658 4.664 1.00 0.00 C ATOM 26 CE1 HIS A 567 7.992 -4.651 5.504 1.00 0.00 C ATOM 27 NE2 HIS A 567 8.173 -3.382 5.817 1.00 0.00 N ATOM 0 H HIS A 567 10.484 -2.202 2.819 1.00 0.00 H new ATOM 0 HA HIS A 567 9.939 -4.759 1.832 1.00 0.00 H new ATOM 0 HB2 HIS A 567 8.213 -2.252 1.936 1.00 0.00 H new ATOM 0 HB3 HIS A 567 7.600 -3.867 1.646 1.00 0.00 H new ATOM 0 HD2 HIS A 567 8.517 -1.594 4.596 1.00 0.00 H new ATOM 0 HE1 HIS A 567 7.827 -5.458 6.203 1.00 0.00 H new ATOM 0 HE2 HIS A 567 8.182 -3.001 6.763 1.00 0.00 H new ATOM 35 N ASN A 568 9.590 -4.716 -0.628 1.00 0.00 N ATOM 36 CA ASN A 568 9.542 -4.724 -2.085 1.00 0.00 C ATOM 37 C ASN A 568 8.209 -4.166 -2.563 1.00 0.00 C ATOM 38 O ASN A 568 7.405 -4.873 -3.173 1.00 0.00 O ATOM 39 CB ASN A 568 9.743 -6.145 -2.618 1.00 0.00 C ATOM 40 CG ASN A 568 10.307 -6.160 -4.025 1.00 0.00 C ATOM 41 OD1 ASN A 568 9.428 -6.270 -5.014 1.00 0.00 O flip ATOM 42 ND2 ASN A 568 11.519 -6.075 -4.221 1.00 0.00 N flip ATOM 0 H ASN A 568 9.515 -5.638 -0.198 1.00 0.00 H new ATOM 0 HA ASN A 568 10.347 -4.095 -2.466 1.00 0.00 H new ATOM 0 HB2 ASN A 568 10.416 -6.687 -1.954 1.00 0.00 H new ATOM 0 HB3 ASN A 568 8.789 -6.673 -2.606 1.00 0.00 H new ATOM 0 HD21 ASN A 568 12.159 -5.992 -3.431 1.00 0.00 H new ATOM 0 HD22 ASN A 568 11.884 -6.088 -5.173 1.00 0.00 H new ATOM 49 N PHE A 569 7.977 -2.895 -2.264 1.00 0.00 N ATOM 50 CA PHE A 569 6.739 -2.231 -2.639 1.00 0.00 C ATOM 51 C PHE A 569 6.594 -2.124 -4.152 1.00 0.00 C ATOM 52 O PHE A 569 7.422 -1.513 -4.828 1.00 0.00 O ATOM 53 CB PHE A 569 6.681 -0.842 -2.005 1.00 0.00 C ATOM 54 CG PHE A 569 6.370 -0.873 -0.538 1.00 0.00 C ATOM 55 CD1 PHE A 569 5.292 -1.600 -0.065 1.00 0.00 C ATOM 56 CD2 PHE A 569 7.152 -0.173 0.365 1.00 0.00 C ATOM 57 CE1 PHE A 569 4.999 -1.630 1.285 1.00 0.00 C ATOM 58 CE2 PHE A 569 6.866 -0.200 1.716 1.00 0.00 C ATOM 59 CZ PHE A 569 5.786 -0.928 2.177 1.00 0.00 C ATOM 0 H PHE A 569 8.635 -2.301 -1.760 1.00 0.00 H new ATOM 0 HA PHE A 569 5.910 -2.834 -2.269 1.00 0.00 H new ATOM 0 HB2 PHE A 569 7.637 -0.341 -2.156 1.00 0.00 H new ATOM 0 HB3 PHE A 569 5.925 -0.247 -2.517 1.00 0.00 H new ATOM 0 HD1 PHE A 569 4.673 -2.150 -0.758 1.00 0.00 H new ATOM 0 HD2 PHE A 569 7.995 0.401 0.009 1.00 0.00 H new ATOM 0 HE1 PHE A 569 4.155 -2.202 1.642 1.00 0.00 H new ATOM 0 HE2 PHE A 569 7.486 0.347 2.411 1.00 0.00 H new ATOM 0 HZ PHE A 569 5.558 -0.948 3.232 1.00 0.00 H new ATOM 69 N GLU A 570 5.524 -2.716 -4.670 1.00 0.00 N ATOM 70 CA GLU A 570 5.244 -2.687 -6.099 1.00 0.00 C ATOM 71 C GLU A 570 3.889 -2.036 -6.353 1.00 0.00 C ATOM 72 O GLU A 570 2.995 -2.096 -5.509 1.00 0.00 O ATOM 73 CB GLU A 570 5.262 -4.104 -6.676 1.00 0.00 C ATOM 74 CG GLU A 570 4.188 -5.011 -6.096 1.00 0.00 C ATOM 75 CD GLU A 570 3.594 -5.945 -7.132 1.00 0.00 C ATOM 76 OE1 GLU A 570 4.131 -7.060 -7.302 1.00 0.00 O ATOM 77 OE2 GLU A 570 2.592 -5.563 -7.771 1.00 0.00 O ATOM 0 H GLU A 570 4.833 -3.224 -4.118 1.00 0.00 H new ATOM 0 HA GLU A 570 6.018 -2.100 -6.594 1.00 0.00 H new ATOM 0 HB2 GLU A 570 5.134 -4.049 -7.757 1.00 0.00 H new ATOM 0 HB3 GLU A 570 6.240 -4.550 -6.493 1.00 0.00 H new ATOM 0 HG2 GLU A 570 4.614 -5.599 -5.283 1.00 0.00 H new ATOM 0 HG3 GLU A 570 3.395 -4.400 -5.665 1.00 0.00 H new ATOM 84 N VAL A 571 3.741 -1.410 -7.514 1.00 0.00 N ATOM 85 CA VAL A 571 2.493 -0.746 -7.860 1.00 0.00 C ATOM 86 C VAL A 571 1.340 -1.741 -7.934 1.00 0.00 C ATOM 87 O VAL A 571 1.227 -2.510 -8.889 1.00 0.00 O ATOM 88 CB VAL A 571 2.603 -0.004 -9.205 1.00 0.00 C ATOM 89 CG1 VAL A 571 1.367 0.846 -9.451 1.00 0.00 C ATOM 90 CG2 VAL A 571 3.863 0.850 -9.241 1.00 0.00 C ATOM 0 H VAL A 571 4.467 -1.349 -8.228 1.00 0.00 H new ATOM 0 HA VAL A 571 2.294 -0.022 -7.070 1.00 0.00 H new ATOM 0 HB VAL A 571 2.669 -0.744 -10.003 1.00 0.00 H new ATOM 0 HG11 VAL A 571 1.464 1.362 -10.406 1.00 0.00 H new ATOM 0 HG12 VAL A 571 0.484 0.207 -9.472 1.00 0.00 H new ATOM 0 HG13 VAL A 571 1.265 1.579 -8.651 1.00 0.00 H new ATOM 0 HG21 VAL A 571 3.925 1.367 -10.198 1.00 0.00 H new ATOM 0 HG22 VAL A 571 3.829 1.582 -8.434 1.00 0.00 H new ATOM 0 HG23 VAL A 571 4.738 0.213 -9.116 1.00 0.00 H new ATOM 100 N TRP A 572 0.483 -1.714 -6.919 1.00 0.00 N ATOM 101 CA TRP A 572 -0.670 -2.604 -6.861 1.00 0.00 C ATOM 102 C TRP A 572 -1.958 -1.796 -6.732 1.00 0.00 C ATOM 103 O TRP A 572 -2.061 -0.911 -5.883 1.00 0.00 O ATOM 104 CB TRP A 572 -0.532 -3.579 -5.681 1.00 0.00 C ATOM 105 CG TRP A 572 -1.843 -3.974 -5.063 1.00 0.00 C ATOM 106 CD1 TRP A 572 -2.614 -5.053 -5.387 1.00 0.00 C ATOM 107 CD2 TRP A 572 -2.539 -3.283 -4.018 1.00 0.00 C ATOM 108 NE1 TRP A 572 -3.747 -5.075 -4.609 1.00 0.00 N ATOM 109 CE2 TRP A 572 -3.724 -3.999 -3.759 1.00 0.00 C ATOM 110 CE3 TRP A 572 -2.275 -2.129 -3.274 1.00 0.00 C ATOM 111 CZ2 TRP A 572 -4.641 -3.597 -2.790 1.00 0.00 C ATOM 112 CZ3 TRP A 572 -3.188 -1.733 -2.312 1.00 0.00 C ATOM 113 CH2 TRP A 572 -4.358 -2.466 -2.080 1.00 0.00 C ATOM 0 H TRP A 572 0.566 -1.082 -6.122 1.00 0.00 H new ATOM 0 HA TRP A 572 -0.712 -3.180 -7.786 1.00 0.00 H new ATOM 0 HB2 TRP A 572 -0.017 -4.477 -6.022 1.00 0.00 H new ATOM 0 HB3 TRP A 572 0.096 -3.122 -4.916 1.00 0.00 H new ATOM 0 HD1 TRP A 572 -2.369 -5.783 -6.144 1.00 0.00 H new ATOM 0 HE1 TRP A 572 -4.485 -5.778 -4.656 1.00 0.00 H new ATOM 0 HE3 TRP A 572 -1.375 -1.557 -3.447 1.00 0.00 H new ATOM 0 HZ2 TRP A 572 -5.544 -4.160 -2.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 572 -2.995 -0.844 -1.731 1.00 0.00 H new ATOM 0 HH2 TRP A 572 -5.051 -2.130 -1.323 1.00 0.00 H new ATOM 124 N THR A 573 -2.939 -2.107 -7.571 1.00 0.00 N ATOM 125 CA THR A 573 -4.214 -1.407 -7.533 1.00 0.00 C ATOM 126 C THR A 573 -5.236 -2.187 -6.717 1.00 0.00 C ATOM 127 O THR A 573 -5.599 -3.310 -7.065 1.00 0.00 O ATOM 128 CB THR A 573 -4.743 -1.169 -8.947 1.00 0.00 C ATOM 129 OG1 THR A 573 -3.711 -0.705 -9.799 1.00 0.00 O ATOM 130 CG2 THR A 573 -5.870 -0.159 -8.997 1.00 0.00 C ATOM 0 H THR A 573 -2.875 -2.836 -8.282 1.00 0.00 H new ATOM 0 HA THR A 573 -4.051 -0.441 -7.054 1.00 0.00 H new ATOM 0 HB THR A 573 -5.123 -2.134 -9.281 1.00 0.00 H new ATOM 0 HG1 THR A 573 -4.070 -0.560 -10.699 1.00 0.00 H new ATOM 0 HG21 THR A 573 -6.201 -0.034 -10.028 1.00 0.00 H new ATOM 0 HG22 THR A 573 -6.702 -0.512 -8.388 1.00 0.00 H new ATOM 0 HG23 THR A 573 -5.519 0.798 -8.611 1.00 0.00 H new ATOM 138 N ALA A 574 -5.694 -1.581 -5.628 1.00 0.00 N ATOM 139 CA ALA A 574 -6.673 -2.215 -4.756 1.00 0.00 C ATOM 140 C ALA A 574 -8.003 -2.408 -5.474 1.00 0.00 C ATOM 141 O ALA A 574 -8.695 -1.441 -5.787 1.00 0.00 O ATOM 142 CB ALA A 574 -6.866 -1.390 -3.491 1.00 0.00 C ATOM 0 H ALA A 574 -5.402 -0.651 -5.328 1.00 0.00 H new ATOM 0 HA ALA A 574 -6.294 -3.199 -4.479 1.00 0.00 H new ATOM 0 HB1 ALA A 574 -7.600 -1.876 -2.848 1.00 0.00 H new ATOM 0 HB2 ALA A 574 -5.917 -1.309 -2.961 1.00 0.00 H new ATOM 0 HB3 ALA A 574 -7.219 -0.394 -3.757 1.00 0.00 H new ATOM 148 N THR A 575 -8.361 -3.661 -5.727 1.00 0.00 N ATOM 149 CA THR A 575 -9.618 -3.968 -6.399 1.00 0.00 C ATOM 150 C THR A 575 -10.794 -3.717 -5.460 1.00 0.00 C ATOM 151 O THR A 575 -11.914 -3.460 -5.902 1.00 0.00 O ATOM 152 CB THR A 575 -9.625 -5.418 -6.884 1.00 0.00 C ATOM 153 OG1 THR A 575 -9.347 -6.309 -5.817 1.00 0.00 O ATOM 154 CG2 THR A 575 -8.616 -5.683 -7.982 1.00 0.00 C ATOM 0 H THR A 575 -7.802 -4.477 -5.479 1.00 0.00 H new ATOM 0 HA THR A 575 -9.717 -3.314 -7.265 1.00 0.00 H new ATOM 0 HB THR A 575 -10.626 -5.585 -7.282 1.00 0.00 H new ATOM 0 HG1 THR A 575 -9.358 -7.231 -6.149 1.00 0.00 H new ATOM 0 HG21 THR A 575 -8.671 -6.729 -8.282 1.00 0.00 H new ATOM 0 HG22 THR A 575 -8.836 -5.048 -8.840 1.00 0.00 H new ATOM 0 HG23 THR A 575 -7.613 -5.463 -7.616 1.00 0.00 H new ATOM 162 N THR A 576 -10.523 -3.784 -4.160 1.00 0.00 N ATOM 163 CA THR A 576 -11.542 -3.555 -3.144 1.00 0.00 C ATOM 164 C THR A 576 -10.985 -2.673 -2.030 1.00 0.00 C ATOM 165 O THR A 576 -9.770 -2.559 -1.871 1.00 0.00 O ATOM 166 CB THR A 576 -12.028 -4.886 -2.567 1.00 0.00 C ATOM 167 OG1 THR A 576 -10.930 -5.703 -2.199 1.00 0.00 O ATOM 168 CG2 THR A 576 -12.890 -5.678 -3.526 1.00 0.00 C ATOM 0 H THR A 576 -9.599 -3.997 -3.785 1.00 0.00 H new ATOM 0 HA THR A 576 -12.387 -3.046 -3.608 1.00 0.00 H new ATOM 0 HB THR A 576 -12.632 -4.620 -1.699 1.00 0.00 H new ATOM 0 HG1 THR A 576 -11.261 -6.549 -1.831 1.00 0.00 H new ATOM 0 HG21 THR A 576 -13.200 -6.610 -3.052 1.00 0.00 H new ATOM 0 HG22 THR A 576 -13.772 -5.094 -3.789 1.00 0.00 H new ATOM 0 HG23 THR A 576 -12.320 -5.901 -4.428 1.00 0.00 H new ATOM 176 N PRO A 577 -11.863 -2.032 -1.239 1.00 0.00 N ATOM 177 CA PRO A 577 -11.441 -1.159 -0.141 1.00 0.00 C ATOM 178 C PRO A 577 -10.334 -1.779 0.708 1.00 0.00 C ATOM 179 O PRO A 577 -10.559 -2.761 1.417 1.00 0.00 O ATOM 180 CB PRO A 577 -12.717 -0.995 0.681 1.00 0.00 C ATOM 181 CG PRO A 577 -13.822 -1.137 -0.308 1.00 0.00 C ATOM 182 CD PRO A 577 -13.333 -2.107 -1.353 1.00 0.00 C ATOM 0 HA PRO A 577 -11.022 -0.220 -0.503 1.00 0.00 H new ATOM 0 HB2 PRO A 577 -12.785 -1.752 1.463 1.00 0.00 H new ATOM 0 HB3 PRO A 577 -12.749 -0.023 1.174 1.00 0.00 H new ATOM 0 HG2 PRO A 577 -14.728 -1.507 0.172 1.00 0.00 H new ATOM 0 HG3 PRO A 577 -14.069 -0.174 -0.756 1.00 0.00 H new ATOM 0 HD2 PRO A 577 -13.698 -3.117 -1.165 1.00 0.00 H new ATOM 0 HD3 PRO A 577 -13.672 -1.826 -2.350 1.00 0.00 H new ATOM 190 N THR A 578 -9.141 -1.200 0.631 1.00 0.00 N ATOM 191 CA THR A 578 -7.997 -1.694 1.392 1.00 0.00 C ATOM 192 C THR A 578 -7.339 -0.560 2.180 1.00 0.00 C ATOM 193 O THR A 578 -7.085 0.517 1.644 1.00 0.00 O ATOM 194 CB THR A 578 -6.981 -2.363 0.457 1.00 0.00 C ATOM 195 OG1 THR A 578 -7.529 -3.538 -0.115 1.00 0.00 O ATOM 196 CG2 THR A 578 -5.690 -2.753 1.148 1.00 0.00 C ATOM 0 H THR A 578 -8.940 -0.387 0.049 1.00 0.00 H new ATOM 0 HA THR A 578 -8.354 -2.438 2.104 1.00 0.00 H new ATOM 0 HB THR A 578 -6.755 -1.616 -0.303 1.00 0.00 H new ATOM 0 HG1 THR A 578 -8.263 -3.297 -0.717 1.00 0.00 H new ATOM 0 HG21 THR A 578 -5.019 -3.220 0.428 1.00 0.00 H new ATOM 0 HG22 THR A 578 -5.216 -1.863 1.562 1.00 0.00 H new ATOM 0 HG23 THR A 578 -5.906 -3.457 1.952 1.00 0.00 H new ATOM 204 N TYR A 579 -7.073 -0.816 3.460 1.00 0.00 N ATOM 205 CA TYR A 579 -6.453 0.176 4.335 1.00 0.00 C ATOM 206 C TYR A 579 -4.934 0.176 4.182 1.00 0.00 C ATOM 207 O TYR A 579 -4.339 -0.823 3.776 1.00 0.00 O ATOM 208 CB TYR A 579 -6.824 -0.106 5.792 1.00 0.00 C ATOM 209 CG TYR A 579 -8.313 -0.092 6.043 1.00 0.00 C ATOM 210 CD1 TYR A 579 -9.102 0.940 5.560 1.00 0.00 C ATOM 211 CD2 TYR A 579 -8.931 -1.112 6.757 1.00 0.00 C ATOM 212 CE1 TYR A 579 -10.463 0.962 5.778 1.00 0.00 C ATOM 213 CE2 TYR A 579 -10.294 -1.098 6.981 1.00 0.00 C ATOM 214 CZ TYR A 579 -11.056 -0.060 6.489 1.00 0.00 C ATOM 215 OH TYR A 579 -12.415 -0.042 6.708 1.00 0.00 O ATOM 0 H TYR A 579 -7.278 -1.706 3.915 1.00 0.00 H new ATOM 0 HA TYR A 579 -6.826 1.159 4.047 1.00 0.00 H new ATOM 0 HB2 TYR A 579 -6.423 -1.078 6.080 1.00 0.00 H new ATOM 0 HB3 TYR A 579 -6.348 0.637 6.431 1.00 0.00 H new ATOM 0 HD1 TYR A 579 -8.642 1.742 5.002 1.00 0.00 H new ATOM 0 HD2 TYR A 579 -8.337 -1.927 7.142 1.00 0.00 H new ATOM 0 HE1 TYR A 579 -11.061 1.775 5.394 1.00 0.00 H new ATOM 0 HE2 TYR A 579 -10.760 -1.896 7.539 1.00 0.00 H new ATOM 0 HH TYR A 579 -12.674 -0.834 7.224 1.00 0.00 H new ATOM 225 N CYS A 580 -4.314 1.303 4.517 1.00 0.00 N ATOM 226 CA CYS A 580 -2.865 1.442 4.427 1.00 0.00 C ATOM 227 C CYS A 580 -2.193 0.935 5.698 1.00 0.00 C ATOM 228 O CYS A 580 -2.504 1.384 6.797 1.00 0.00 O ATOM 229 CB CYS A 580 -2.491 2.906 4.187 1.00 0.00 C ATOM 230 SG CYS A 580 -0.732 3.179 3.878 1.00 0.00 S ATOM 0 H CYS A 580 -4.795 2.137 4.855 1.00 0.00 H new ATOM 0 HA CYS A 580 -2.515 0.841 3.588 1.00 0.00 H new ATOM 0 HB2 CYS A 580 -3.060 3.280 3.336 1.00 0.00 H new ATOM 0 HB3 CYS A 580 -2.792 3.493 5.055 1.00 0.00 H new ATOM 235 N TYR A 581 -1.266 0.000 5.538 1.00 0.00 N ATOM 236 CA TYR A 581 -0.548 -0.565 6.673 1.00 0.00 C ATOM 237 C TYR A 581 0.286 0.500 7.388 1.00 0.00 C ATOM 238 O TYR A 581 0.766 0.279 8.500 1.00 0.00 O ATOM 239 CB TYR A 581 0.359 -1.703 6.204 1.00 0.00 C ATOM 240 CG TYR A 581 0.240 -2.956 7.040 1.00 0.00 C ATOM 241 CD1 TYR A 581 -0.999 -3.528 7.292 1.00 0.00 C ATOM 242 CD2 TYR A 581 1.367 -3.564 7.578 1.00 0.00 C ATOM 243 CE1 TYR A 581 -1.112 -4.674 8.056 1.00 0.00 C ATOM 244 CE2 TYR A 581 1.262 -4.709 8.343 1.00 0.00 C ATOM 245 CZ TYR A 581 0.020 -5.260 8.579 1.00 0.00 C ATOM 246 OH TYR A 581 -0.089 -6.401 9.341 1.00 0.00 O ATOM 0 H TYR A 581 -0.993 -0.383 4.633 1.00 0.00 H new ATOM 0 HA TYR A 581 -1.284 -0.952 7.378 1.00 0.00 H new ATOM 0 HB2 TYR A 581 0.120 -1.943 5.168 1.00 0.00 H new ATOM 0 HB3 TYR A 581 1.394 -1.362 6.221 1.00 0.00 H new ATOM 0 HD1 TYR A 581 -1.889 -3.071 6.885 1.00 0.00 H new ATOM 0 HD2 TYR A 581 2.341 -3.135 7.395 1.00 0.00 H new ATOM 0 HE1 TYR A 581 -2.083 -5.108 8.242 1.00 0.00 H new ATOM 0 HE2 TYR A 581 2.148 -5.170 8.754 1.00 0.00 H new ATOM 0 HH TYR A 581 0.802 -6.686 9.632 1.00 0.00 H new ATOM 256 N GLU A 582 0.465 1.647 6.740 1.00 0.00 N ATOM 257 CA GLU A 582 1.254 2.734 7.311 1.00 0.00 C ATOM 258 C GLU A 582 0.405 3.660 8.181 1.00 0.00 C ATOM 259 O GLU A 582 0.704 3.863 9.357 1.00 0.00 O ATOM 260 CB GLU A 582 1.922 3.542 6.195 1.00 0.00 C ATOM 261 CG GLU A 582 2.969 4.525 6.697 1.00 0.00 C ATOM 262 CD GLU A 582 2.354 5.763 7.321 1.00 0.00 C ATOM 263 OE1 GLU A 582 1.352 6.268 6.775 1.00 0.00 O ATOM 264 OE2 GLU A 582 2.875 6.226 8.357 1.00 0.00 O ATOM 0 H GLU A 582 0.075 1.848 5.819 1.00 0.00 H new ATOM 0 HA GLU A 582 2.016 2.285 7.947 1.00 0.00 H new ATOM 0 HB2 GLU A 582 2.390 2.854 5.490 1.00 0.00 H new ATOM 0 HB3 GLU A 582 1.156 4.089 5.646 1.00 0.00 H new ATOM 0 HG2 GLU A 582 3.605 4.030 7.431 1.00 0.00 H new ATOM 0 HG3 GLU A 582 3.611 4.821 5.868 1.00 0.00 H new ATOM 271 N CYS A 583 -0.644 4.236 7.597 1.00 0.00 N ATOM 272 CA CYS A 583 -1.513 5.156 8.329 1.00 0.00 C ATOM 273 C CYS A 583 -2.923 4.596 8.509 1.00 0.00 C ATOM 274 O CYS A 583 -3.842 5.327 8.878 1.00 0.00 O ATOM 275 CB CYS A 583 -1.583 6.499 7.600 1.00 0.00 C ATOM 276 SG CYS A 583 -2.106 6.374 5.873 1.00 0.00 S ATOM 0 H CYS A 583 -0.912 4.083 6.625 1.00 0.00 H new ATOM 0 HA CYS A 583 -1.081 5.292 9.321 1.00 0.00 H new ATOM 0 HB2 CYS A 583 -2.274 7.153 8.131 1.00 0.00 H new ATOM 0 HB3 CYS A 583 -0.602 6.973 7.638 1.00 0.00 H new ATOM 281 N GLU A 584 -3.095 3.303 8.250 1.00 0.00 N ATOM 282 CA GLU A 584 -4.402 2.662 8.389 1.00 0.00 C ATOM 283 C GLU A 584 -5.493 3.487 7.710 1.00 0.00 C ATOM 284 O GLU A 584 -6.557 3.723 8.285 1.00 0.00 O ATOM 285 CB GLU A 584 -4.740 2.467 9.869 1.00 0.00 C ATOM 286 CG GLU A 584 -3.685 1.687 10.637 1.00 0.00 C ATOM 287 CD GLU A 584 -3.814 1.855 12.137 1.00 0.00 C ATOM 288 OE1 GLU A 584 -4.801 1.346 12.709 1.00 0.00 O ATOM 289 OE2 GLU A 584 -2.929 2.496 12.742 1.00 0.00 O ATOM 0 H GLU A 584 -2.349 2.679 7.943 1.00 0.00 H new ATOM 0 HA GLU A 584 -4.355 1.689 7.900 1.00 0.00 H new ATOM 0 HB2 GLU A 584 -4.869 3.444 10.335 1.00 0.00 H new ATOM 0 HB3 GLU A 584 -5.695 1.947 9.950 1.00 0.00 H new ATOM 0 HG2 GLU A 584 -3.765 0.630 10.385 1.00 0.00 H new ATOM 0 HG3 GLU A 584 -2.695 2.015 10.322 1.00 0.00 H new ATOM 296 N GLY A 585 -5.220 3.930 6.487 1.00 0.00 N ATOM 297 CA GLY A 585 -6.184 4.730 5.756 1.00 0.00 C ATOM 298 C GLY A 585 -6.625 4.085 4.456 1.00 0.00 C ATOM 299 O GLY A 585 -5.804 3.798 3.586 1.00 0.00 O ATOM 0 H GLY A 585 -4.348 3.749 5.989 1.00 0.00 H new ATOM 0 HA2 GLY A 585 -7.058 4.901 6.385 1.00 0.00 H new ATOM 0 HA3 GLY A 585 -5.750 5.706 5.542 1.00 0.00 H new ATOM 303 N LEU A 586 -7.929 3.865 4.329 1.00 0.00 N ATOM 304 CA LEU A 586 -8.505 3.258 3.133 1.00 0.00 C ATOM 305 C LEU A 586 -7.944 3.892 1.863 1.00 0.00 C ATOM 306 O LEU A 586 -7.831 5.114 1.765 1.00 0.00 O ATOM 307 CB LEU A 586 -10.026 3.412 3.159 1.00 0.00 C ATOM 308 CG LEU A 586 -10.774 2.620 2.088 1.00 0.00 C ATOM 309 CD1 LEU A 586 -10.870 1.155 2.478 1.00 0.00 C ATOM 310 CD2 LEU A 586 -12.160 3.206 1.865 1.00 0.00 C ATOM 0 H LEU A 586 -8.614 4.101 5.047 1.00 0.00 H new ATOM 0 HA LEU A 586 -8.241 2.200 3.128 1.00 0.00 H new ATOM 0 HB2 LEU A 586 -10.391 3.103 4.139 1.00 0.00 H new ATOM 0 HB3 LEU A 586 -10.271 4.468 3.046 1.00 0.00 H new ATOM 0 HG LEU A 586 -10.216 2.690 1.154 1.00 0.00 H new ATOM 0 HD11 LEU A 586 -11.406 0.607 1.703 1.00 0.00 H new ATOM 0 HD12 LEU A 586 -9.868 0.741 2.588 1.00 0.00 H new ATOM 0 HD13 LEU A 586 -11.406 1.064 3.423 1.00 0.00 H new ATOM 0 HD21 LEU A 586 -12.680 2.630 1.099 1.00 0.00 H new ATOM 0 HD22 LEU A 586 -12.726 3.166 2.796 1.00 0.00 H new ATOM 0 HD23 LEU A 586 -12.069 4.243 1.540 1.00 0.00 H new ATOM 322 N LEU A 587 -7.601 3.053 0.891 1.00 0.00 N ATOM 323 CA LEU A 587 -7.059 3.532 -0.377 1.00 0.00 C ATOM 324 C LEU A 587 -8.172 3.692 -1.407 1.00 0.00 C ATOM 325 O LEU A 587 -7.992 3.383 -2.585 1.00 0.00 O ATOM 326 CB LEU A 587 -5.998 2.561 -0.904 1.00 0.00 C ATOM 327 CG LEU A 587 -4.686 2.539 -0.114 1.00 0.00 C ATOM 328 CD1 LEU A 587 -4.616 1.307 0.776 1.00 0.00 C ATOM 329 CD2 LEU A 587 -3.493 2.585 -1.058 1.00 0.00 C ATOM 0 H LEU A 587 -7.688 2.039 0.956 1.00 0.00 H new ATOM 0 HA LEU A 587 -6.596 4.504 -0.206 1.00 0.00 H new ATOM 0 HB2 LEU A 587 -6.418 1.555 -0.908 1.00 0.00 H new ATOM 0 HB3 LEU A 587 -5.776 2.818 -1.940 1.00 0.00 H new ATOM 0 HG LEU A 587 -4.655 3.423 0.523 1.00 0.00 H new ATOM 0 HD11 LEU A 587 -3.676 1.310 1.329 1.00 0.00 H new ATOM 0 HD12 LEU A 587 -5.450 1.317 1.478 1.00 0.00 H new ATOM 0 HD13 LEU A 587 -4.671 0.409 0.160 1.00 0.00 H new ATOM 0 HD21 LEU A 587 -2.570 2.569 -0.479 1.00 0.00 H new ATOM 0 HD22 LEU A 587 -3.520 1.721 -1.721 1.00 0.00 H new ATOM 0 HD23 LEU A 587 -3.533 3.499 -1.651 1.00 0.00 H new ATOM 341 N TRP A 588 -9.324 4.173 -0.951 1.00 0.00 N ATOM 342 CA TRP A 588 -10.476 4.370 -1.824 1.00 0.00 C ATOM 343 C TRP A 588 -10.813 5.853 -1.975 1.00 0.00 C ATOM 344 O TRP A 588 -11.918 6.205 -2.390 1.00 0.00 O ATOM 345 CB TRP A 588 -11.688 3.615 -1.269 1.00 0.00 C ATOM 346 CG TRP A 588 -12.351 2.736 -2.282 1.00 0.00 C ATOM 347 CD1 TRP A 588 -13.687 2.651 -2.550 1.00 0.00 C ATOM 348 CD2 TRP A 588 -11.705 1.816 -3.162 1.00 0.00 C ATOM 349 NE1 TRP A 588 -13.909 1.733 -3.548 1.00 0.00 N ATOM 350 CE2 TRP A 588 -12.705 1.207 -3.940 1.00 0.00 C ATOM 351 CE3 TRP A 588 -10.374 1.451 -3.366 1.00 0.00 C ATOM 352 CZ2 TRP A 588 -12.413 0.251 -4.910 1.00 0.00 C ATOM 353 CZ3 TRP A 588 -10.084 0.504 -4.326 1.00 0.00 C ATOM 354 CH2 TRP A 588 -11.099 -0.087 -5.089 1.00 0.00 C ATOM 0 H TRP A 588 -9.485 4.434 0.022 1.00 0.00 H new ATOM 0 HA TRP A 588 -10.222 3.979 -2.809 1.00 0.00 H new ATOM 0 HB2 TRP A 588 -11.372 3.007 -0.422 1.00 0.00 H new ATOM 0 HB3 TRP A 588 -12.414 4.335 -0.891 1.00 0.00 H new ATOM 0 HD1 TRP A 588 -14.456 3.221 -2.051 1.00 0.00 H new ATOM 0 HE1 TRP A 588 -14.820 1.484 -3.934 1.00 0.00 H new ATOM 0 HE3 TRP A 588 -9.585 1.902 -2.783 1.00 0.00 H new ATOM 0 HZ2 TRP A 588 -13.194 -0.206 -5.499 1.00 0.00 H new ATOM 0 HZ3 TRP A 588 -9.057 0.213 -4.492 1.00 0.00 H new ATOM 0 HH2 TRP A 588 -10.839 -0.825 -5.834 1.00 0.00 H new ATOM 365 N GLY A 589 -9.861 6.719 -1.640 1.00 0.00 N ATOM 366 CA GLY A 589 -10.088 8.149 -1.752 1.00 0.00 C ATOM 367 C GLY A 589 -10.465 8.565 -3.160 1.00 0.00 C ATOM 368 O GLY A 589 -11.583 9.020 -3.403 1.00 0.00 O ATOM 0 H GLY A 589 -8.938 6.457 -1.294 1.00 0.00 H new ATOM 0 HA2 GLY A 589 -10.881 8.443 -1.064 1.00 0.00 H new ATOM 0 HA3 GLY A 589 -9.188 8.682 -1.447 1.00 0.00 H new ATOM 372 N ILE A 590 -9.531 8.401 -4.089 1.00 0.00 N ATOM 373 CA ILE A 590 -9.764 8.754 -5.483 1.00 0.00 C ATOM 374 C ILE A 590 -9.148 7.714 -6.409 1.00 0.00 C ATOM 375 O ILE A 590 -9.849 7.070 -7.189 1.00 0.00 O ATOM 376 CB ILE A 590 -9.182 10.143 -5.817 1.00 0.00 C ATOM 377 CG1 ILE A 590 -9.779 11.203 -4.890 1.00 0.00 C ATOM 378 CG2 ILE A 590 -9.446 10.497 -7.275 1.00 0.00 C ATOM 379 CD1 ILE A 590 -9.227 12.593 -5.125 1.00 0.00 C ATOM 0 H ILE A 590 -8.602 8.024 -3.901 1.00 0.00 H new ATOM 0 HA ILE A 590 -10.843 8.783 -5.635 1.00 0.00 H new ATOM 0 HB ILE A 590 -8.103 10.114 -5.663 1.00 0.00 H new ATOM 0 HG12 ILE A 590 -10.861 11.223 -5.024 1.00 0.00 H new ATOM 0 HG13 ILE A 590 -9.591 10.916 -3.855 1.00 0.00 H new ATOM 0 HG21 ILE A 590 -9.028 11.480 -7.492 1.00 0.00 H new ATOM 0 HG22 ILE A 590 -8.978 9.753 -7.920 1.00 0.00 H new ATOM 0 HG23 ILE A 590 -10.521 10.511 -7.457 1.00 0.00 H new ATOM 0 HD11 ILE A 590 -9.695 13.292 -4.432 1.00 0.00 H new ATOM 0 HD12 ILE A 590 -8.149 12.589 -4.963 1.00 0.00 H new ATOM 0 HD13 ILE A 590 -9.439 12.900 -6.149 1.00 0.00 H new ATOM 391 N ALA A 591 -7.835 7.549 -6.310 1.00 0.00 N ATOM 392 CA ALA A 591 -7.129 6.579 -7.132 1.00 0.00 C ATOM 393 C ALA A 591 -6.900 5.287 -6.362 1.00 0.00 C ATOM 394 O ALA A 591 -5.910 5.147 -5.646 1.00 0.00 O ATOM 395 CB ALA A 591 -5.806 7.151 -7.615 1.00 0.00 C ATOM 0 H ALA A 591 -7.240 8.074 -5.669 1.00 0.00 H new ATOM 0 HA ALA A 591 -7.747 6.355 -8.002 1.00 0.00 H new ATOM 0 HB1 ALA A 591 -5.292 6.411 -8.228 1.00 0.00 H new ATOM 0 HB2 ALA A 591 -5.992 8.047 -8.207 1.00 0.00 H new ATOM 0 HB3 ALA A 591 -5.185 7.405 -6.756 1.00 0.00 H new ATOM 401 N ARG A 592 -7.827 4.344 -6.516 1.00 0.00 N ATOM 402 CA ARG A 592 -7.737 3.052 -5.838 1.00 0.00 C ATOM 403 C ARG A 592 -6.320 2.482 -5.904 1.00 0.00 C ATOM 404 O ARG A 592 -5.904 1.728 -5.025 1.00 0.00 O ATOM 405 CB ARG A 592 -8.729 2.064 -6.453 1.00 0.00 C ATOM 406 CG ARG A 592 -8.808 2.141 -7.969 1.00 0.00 C ATOM 407 CD ARG A 592 -9.233 0.812 -8.575 1.00 0.00 C ATOM 408 NE ARG A 592 -10.233 0.984 -9.627 1.00 0.00 N ATOM 409 CZ ARG A 592 -11.001 -0.001 -10.087 1.00 0.00 C ATOM 410 NH1 ARG A 592 -10.887 -1.228 -9.593 1.00 0.00 N ATOM 411 NH2 ARG A 592 -11.886 0.241 -11.044 1.00 0.00 N ATOM 0 H ARG A 592 -8.652 4.451 -7.106 1.00 0.00 H new ATOM 0 HA ARG A 592 -7.987 3.208 -4.789 1.00 0.00 H new ATOM 0 HB2 ARG A 592 -8.447 1.052 -6.164 1.00 0.00 H new ATOM 0 HB3 ARG A 592 -9.719 2.250 -6.037 1.00 0.00 H new ATOM 0 HG2 ARG A 592 -9.517 2.917 -8.258 1.00 0.00 H new ATOM 0 HG3 ARG A 592 -7.837 2.431 -8.370 1.00 0.00 H new ATOM 0 HD2 ARG A 592 -8.360 0.305 -8.985 1.00 0.00 H new ATOM 0 HD3 ARG A 592 -9.637 0.170 -7.793 1.00 0.00 H new ATOM 0 HE ARG A 592 -10.349 1.913 -10.032 1.00 0.00 H new ATOM 0 HH11 ARG A 592 -10.208 -1.420 -8.857 1.00 0.00 H new ATOM 0 HH12 ARG A 592 -11.479 -1.978 -9.950 1.00 0.00 H new ATOM 0 HH21 ARG A 592 -11.978 1.182 -11.427 1.00 0.00 H new ATOM 0 HH22 ARG A 592 -12.475 -0.514 -11.397 1.00 0.00 H new ATOM 425 N GLN A 593 -5.581 2.852 -6.948 1.00 0.00 N ATOM 426 CA GLN A 593 -4.209 2.384 -7.125 1.00 0.00 C ATOM 427 C GLN A 593 -3.393 2.576 -5.848 1.00 0.00 C ATOM 428 O GLN A 593 -3.517 3.596 -5.170 1.00 0.00 O ATOM 429 CB GLN A 593 -3.543 3.125 -8.286 1.00 0.00 C ATOM 430 CG GLN A 593 -2.254 2.476 -8.764 1.00 0.00 C ATOM 431 CD GLN A 593 -2.057 2.602 -10.262 1.00 0.00 C ATOM 432 OE1 GLN A 593 -2.481 3.583 -10.875 1.00 0.00 O ATOM 433 NE2 GLN A 593 -1.413 1.607 -10.860 1.00 0.00 N ATOM 0 H GLN A 593 -5.911 3.476 -7.685 1.00 0.00 H new ATOM 0 HA GLN A 593 -4.243 1.318 -7.352 1.00 0.00 H new ATOM 0 HB2 GLN A 593 -4.243 3.180 -9.120 1.00 0.00 H new ATOM 0 HB3 GLN A 593 -3.332 4.149 -7.979 1.00 0.00 H new ATOM 0 HG2 GLN A 593 -1.409 2.934 -8.251 1.00 0.00 H new ATOM 0 HG3 GLN A 593 -2.259 1.421 -8.490 1.00 0.00 H new ATOM 0 HE21 GLN A 593 -1.079 0.814 -10.313 1.00 0.00 H new ATOM 0 HE22 GLN A 593 -1.252 1.636 -11.867 1.00 0.00 H new ATOM 442 N GLY A 594 -2.559 1.591 -5.527 1.00 0.00 N ATOM 443 CA GLY A 594 -1.738 1.674 -4.333 1.00 0.00 C ATOM 444 C GLY A 594 -0.428 0.923 -4.471 1.00 0.00 C ATOM 445 O GLY A 594 -0.047 0.517 -5.568 1.00 0.00 O ATOM 0 H GLY A 594 -2.437 0.738 -6.072 1.00 0.00 H new ATOM 0 HA2 GLY A 594 -1.530 2.721 -4.112 1.00 0.00 H new ATOM 0 HA3 GLY A 594 -2.294 1.273 -3.486 1.00 0.00 H new ATOM 449 N MET A 595 0.258 0.740 -3.349 1.00 0.00 N ATOM 450 CA MET A 595 1.532 0.033 -3.332 1.00 0.00 C ATOM 451 C MET A 595 1.449 -1.192 -2.427 1.00 0.00 C ATOM 452 O MET A 595 0.747 -1.178 -1.417 1.00 0.00 O ATOM 453 CB MET A 595 2.641 0.967 -2.845 1.00 0.00 C ATOM 454 CG MET A 595 3.002 2.051 -3.846 1.00 0.00 C ATOM 455 SD MET A 595 3.757 1.384 -5.340 1.00 0.00 S ATOM 456 CE MET A 595 5.071 0.393 -4.634 1.00 0.00 C ATOM 0 H MET A 595 -0.049 1.073 -2.435 1.00 0.00 H new ATOM 0 HA MET A 595 1.761 -0.297 -4.345 1.00 0.00 H new ATOM 0 HB2 MET A 595 2.328 1.435 -1.912 1.00 0.00 H new ATOM 0 HB3 MET A 595 3.531 0.377 -2.623 1.00 0.00 H new ATOM 0 HG2 MET A 595 2.104 2.608 -4.114 1.00 0.00 H new ATOM 0 HG3 MET A 595 3.688 2.758 -3.380 1.00 0.00 H new ATOM 0 HE1 MET A 595 5.787 0.131 -5.413 1.00 0.00 H new ATOM 0 HE2 MET A 595 5.576 0.961 -3.853 1.00 0.00 H new ATOM 0 HE3 MET A 595 4.651 -0.517 -4.206 1.00 0.00 H new ATOM 466 N ARG A 596 2.160 -2.253 -2.792 1.00 0.00 N ATOM 467 CA ARG A 596 2.148 -3.477 -2.001 1.00 0.00 C ATOM 468 C ARG A 596 3.497 -4.184 -2.052 1.00 0.00 C ATOM 469 O ARG A 596 4.140 -4.250 -3.101 1.00 0.00 O ATOM 470 CB ARG A 596 1.042 -4.412 -2.500 1.00 0.00 C ATOM 471 CG ARG A 596 1.093 -5.817 -1.917 1.00 0.00 C ATOM 472 CD ARG A 596 0.631 -6.851 -2.930 1.00 0.00 C ATOM 473 NE ARG A 596 1.162 -8.180 -2.639 1.00 0.00 N ATOM 474 CZ ARG A 596 1.223 -9.165 -3.531 1.00 0.00 C ATOM 475 NH1 ARG A 596 0.788 -8.976 -4.771 1.00 0.00 N ATOM 476 NH2 ARG A 596 1.721 -10.344 -3.183 1.00 0.00 N ATOM 0 H ARG A 596 2.748 -2.290 -3.625 1.00 0.00 H new ATOM 0 HA ARG A 596 1.951 -3.207 -0.963 1.00 0.00 H new ATOM 0 HB2 ARG A 596 0.075 -3.969 -2.263 1.00 0.00 H new ATOM 0 HB3 ARG A 596 1.104 -4.480 -3.586 1.00 0.00 H new ATOM 0 HG2 ARG A 596 2.111 -6.045 -1.600 1.00 0.00 H new ATOM 0 HG3 ARG A 596 0.463 -5.868 -1.029 1.00 0.00 H new ATOM 0 HD2 ARG A 596 -0.458 -6.890 -2.937 1.00 0.00 H new ATOM 0 HD3 ARG A 596 0.945 -6.546 -3.928 1.00 0.00 H new ATOM 0 HE ARG A 596 1.506 -8.364 -1.697 1.00 0.00 H new ATOM 0 HH11 ARG A 596 0.404 -8.071 -5.045 1.00 0.00 H new ATOM 0 HH12 ARG A 596 0.838 -9.735 -5.450 1.00 0.00 H new ATOM 0 HH21 ARG A 596 2.057 -10.495 -2.232 1.00 0.00 H new ATOM 0 HH22 ARG A 596 1.768 -11.100 -3.867 1.00 0.00 H new ATOM 490 N CYS A 597 3.912 -4.727 -0.913 1.00 0.00 N ATOM 491 CA CYS A 597 5.174 -5.449 -0.822 1.00 0.00 C ATOM 492 C CYS A 597 5.021 -6.858 -1.386 1.00 0.00 C ATOM 493 O CYS A 597 4.000 -7.511 -1.175 1.00 0.00 O ATOM 494 CB CYS A 597 5.643 -5.513 0.632 1.00 0.00 C ATOM 495 SG CYS A 597 7.213 -6.377 0.869 1.00 0.00 S ATOM 0 H CYS A 597 3.390 -4.680 -0.038 1.00 0.00 H new ATOM 0 HA CYS A 597 5.922 -4.916 -1.410 1.00 0.00 H new ATOM 0 HB2 CYS A 597 5.739 -4.497 1.016 1.00 0.00 H new ATOM 0 HB3 CYS A 597 4.876 -6.008 1.228 1.00 0.00 H new ATOM 500 N THR A 598 6.039 -7.322 -2.104 1.00 0.00 N ATOM 501 CA THR A 598 6.010 -8.655 -2.696 1.00 0.00 C ATOM 502 C THR A 598 6.737 -9.659 -1.808 1.00 0.00 C ATOM 503 O THR A 598 7.295 -10.644 -2.293 1.00 0.00 O ATOM 504 CB THR A 598 6.646 -8.633 -4.086 1.00 0.00 C ATOM 505 OG1 THR A 598 8.005 -8.238 -4.009 1.00 0.00 O ATOM 506 CG2 THR A 598 5.950 -7.695 -5.048 1.00 0.00 C ATOM 0 H THR A 598 6.893 -6.796 -2.290 1.00 0.00 H new ATOM 0 HA THR A 598 4.968 -8.963 -2.786 1.00 0.00 H new ATOM 0 HB THR A 598 6.551 -9.651 -4.463 1.00 0.00 H new ATOM 0 HG1 THR A 598 8.137 -7.418 -4.529 1.00 0.00 H new ATOM 0 HG21 THR A 598 6.452 -7.728 -6.015 1.00 0.00 H new ATOM 0 HG22 THR A 598 4.911 -8.002 -5.168 1.00 0.00 H new ATOM 0 HG23 THR A 598 5.985 -6.679 -4.655 1.00 0.00 H new ATOM 514 N GLU A 599 6.728 -9.400 -0.505 1.00 0.00 N ATOM 515 CA GLU A 599 7.388 -10.277 0.456 1.00 0.00 C ATOM 516 C GLU A 599 6.513 -10.498 1.688 1.00 0.00 C ATOM 517 O GLU A 599 6.437 -11.607 2.214 1.00 0.00 O ATOM 518 CB GLU A 599 8.737 -9.689 0.879 1.00 0.00 C ATOM 519 CG GLU A 599 9.468 -8.964 -0.239 1.00 0.00 C ATOM 520 CD GLU A 599 10.966 -9.200 -0.208 1.00 0.00 C ATOM 521 OE1 GLU A 599 11.649 -8.570 0.626 1.00 0.00 O ATOM 522 OE2 GLU A 599 11.455 -10.015 -1.018 1.00 0.00 O ATOM 0 H GLU A 599 6.270 -8.589 -0.089 1.00 0.00 H new ATOM 0 HA GLU A 599 7.553 -11.239 -0.029 1.00 0.00 H new ATOM 0 HB2 GLU A 599 8.578 -8.996 1.705 1.00 0.00 H new ATOM 0 HB3 GLU A 599 9.371 -10.492 1.254 1.00 0.00 H new ATOM 0 HG2 GLU A 599 9.072 -9.293 -1.200 1.00 0.00 H new ATOM 0 HG3 GLU A 599 9.271 -7.895 -0.163 1.00 0.00 H new ATOM 529 N CYS A 600 5.855 -9.434 2.143 1.00 0.00 N ATOM 530 CA CYS A 600 4.989 -9.517 3.313 1.00 0.00 C ATOM 531 C CYS A 600 3.520 -9.363 2.924 1.00 0.00 C ATOM 532 O CYS A 600 2.627 -9.628 3.728 1.00 0.00 O ATOM 533 CB CYS A 600 5.371 -8.442 4.333 1.00 0.00 C ATOM 534 SG CYS A 600 7.150 -8.291 4.616 1.00 0.00 S ATOM 0 H CYS A 600 5.906 -8.507 1.720 1.00 0.00 H new ATOM 0 HA CYS A 600 5.124 -10.502 3.760 1.00 0.00 H new ATOM 0 HB2 CYS A 600 4.985 -7.481 3.993 1.00 0.00 H new ATOM 0 HB3 CYS A 600 4.881 -8.665 5.281 1.00 0.00 H new ATOM 539 N GLY A 601 3.277 -8.932 1.688 1.00 0.00 N ATOM 540 CA GLY A 601 1.914 -8.751 1.227 1.00 0.00 C ATOM 541 C GLY A 601 1.288 -7.466 1.737 1.00 0.00 C ATOM 542 O GLY A 601 0.102 -7.218 1.519 1.00 0.00 O ATOM 0 H GLY A 601 3.997 -8.706 1.002 1.00 0.00 H new ATOM 0 HA2 GLY A 601 1.901 -8.749 0.137 1.00 0.00 H new ATOM 0 HA3 GLY A 601 1.310 -9.598 1.551 1.00 0.00 H new ATOM 546 N VAL A 602 2.085 -6.645 2.416 1.00 0.00 N ATOM 547 CA VAL A 602 1.599 -5.381 2.954 1.00 0.00 C ATOM 548 C VAL A 602 1.216 -4.422 1.833 1.00 0.00 C ATOM 549 O VAL A 602 1.843 -4.414 0.775 1.00 0.00 O ATOM 550 CB VAL A 602 2.657 -4.710 3.853 1.00 0.00 C ATOM 551 CG1 VAL A 602 3.916 -4.381 3.060 1.00 0.00 C ATOM 552 CG2 VAL A 602 2.089 -3.459 4.506 1.00 0.00 C ATOM 0 H VAL A 602 3.069 -6.834 2.606 1.00 0.00 H new ATOM 0 HA VAL A 602 0.717 -5.607 3.553 1.00 0.00 H new ATOM 0 HB VAL A 602 2.929 -5.414 4.640 1.00 0.00 H new ATOM 0 HG11 VAL A 602 4.647 -3.909 3.717 1.00 0.00 H new ATOM 0 HG12 VAL A 602 4.337 -5.298 2.649 1.00 0.00 H new ATOM 0 HG13 VAL A 602 3.666 -3.700 2.246 1.00 0.00 H new ATOM 0 HG21 VAL A 602 2.851 -3.000 5.136 1.00 0.00 H new ATOM 0 HG22 VAL A 602 1.783 -2.753 3.734 1.00 0.00 H new ATOM 0 HG23 VAL A 602 1.226 -3.727 5.116 1.00 0.00 H new ATOM 562 N LYS A 603 0.187 -3.615 2.071 1.00 0.00 N ATOM 563 CA LYS A 603 -0.272 -2.652 1.074 1.00 0.00 C ATOM 564 C LYS A 603 -0.348 -1.253 1.673 1.00 0.00 C ATOM 565 O LYS A 603 -0.777 -1.075 2.812 1.00 0.00 O ATOM 566 CB LYS A 603 -1.637 -3.056 0.524 1.00 0.00 C ATOM 567 CG LYS A 603 -1.778 -4.551 0.299 1.00 0.00 C ATOM 568 CD LYS A 603 -2.157 -4.872 -1.136 1.00 0.00 C ATOM 569 CE LYS A 603 -3.284 -5.892 -1.201 1.00 0.00 C ATOM 570 NZ LYS A 603 -2.831 -7.248 -0.783 1.00 0.00 N ATOM 0 H LYS A 603 -0.344 -3.608 2.942 1.00 0.00 H new ATOM 0 HA LYS A 603 0.448 -2.645 0.256 1.00 0.00 H new ATOM 0 HB2 LYS A 603 -2.412 -2.726 1.216 1.00 0.00 H new ATOM 0 HB3 LYS A 603 -1.809 -2.536 -0.419 1.00 0.00 H new ATOM 0 HG2 LYS A 603 -0.839 -5.046 0.546 1.00 0.00 H new ATOM 0 HG3 LYS A 603 -2.536 -4.950 0.973 1.00 0.00 H new ATOM 0 HD2 LYS A 603 -2.462 -3.958 -1.646 1.00 0.00 H new ATOM 0 HD3 LYS A 603 -1.286 -5.257 -1.666 1.00 0.00 H new ATOM 0 HE2 LYS A 603 -4.103 -5.569 -0.559 1.00 0.00 H new ATOM 0 HE3 LYS A 603 -3.675 -5.937 -2.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 603 -3.628 -7.914 -0.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 603 -2.066 -7.568 -1.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 603 -2.482 -7.211 0.196 1.00 0.00 H new ATOM 584 N CYS A 604 0.076 -0.264 0.897 1.00 0.00 N ATOM 585 CA CYS A 604 0.062 1.122 1.349 1.00 0.00 C ATOM 586 C CYS A 604 -0.166 2.080 0.184 1.00 0.00 C ATOM 587 O CYS A 604 -0.263 1.659 -0.968 1.00 0.00 O ATOM 588 CB CYS A 604 1.374 1.467 2.058 1.00 0.00 C ATOM 589 SG CYS A 604 2.840 0.706 1.319 1.00 0.00 S ATOM 0 H CYS A 604 0.434 -0.395 -0.049 1.00 0.00 H new ATOM 0 HA CYS A 604 -0.764 1.234 2.052 1.00 0.00 H new ATOM 0 HB2 CYS A 604 1.501 2.550 2.057 1.00 0.00 H new ATOM 0 HB3 CYS A 604 1.303 1.156 3.100 1.00 0.00 H new ATOM 0 HG CYS A 604 3.105 -0.410 1.931 1.00 0.00 H new ATOM 595 N HIS A 605 -0.239 3.371 0.494 1.00 0.00 N ATOM 596 CA HIS A 605 -0.441 4.391 -0.525 1.00 0.00 C ATOM 597 C HIS A 605 0.839 4.589 -1.336 1.00 0.00 C ATOM 598 O HIS A 605 1.871 3.985 -1.038 1.00 0.00 O ATOM 599 CB HIS A 605 -0.872 5.709 0.124 1.00 0.00 C ATOM 600 CG HIS A 605 -2.275 5.688 0.657 1.00 0.00 C ATOM 601 ND1 HIS A 605 -2.573 5.647 2.005 1.00 0.00 N ATOM 602 CD2 HIS A 605 -3.470 5.703 0.015 1.00 0.00 C ATOM 603 CE1 HIS A 605 -3.883 5.638 2.168 1.00 0.00 C ATOM 604 NE2 HIS A 605 -4.450 5.673 0.976 1.00 0.00 N ATOM 0 H HIS A 605 -0.161 3.734 1.444 1.00 0.00 H new ATOM 0 HA HIS A 605 -1.231 4.061 -1.200 1.00 0.00 H new ATOM 0 HB2 HIS A 605 -0.187 5.944 0.938 1.00 0.00 H new ATOM 0 HB3 HIS A 605 -0.783 6.511 -0.609 1.00 0.00 H new ATOM 0 HD2 HIS A 605 -3.622 5.733 -1.054 1.00 0.00 H new ATOM 0 HE1 HIS A 605 -4.402 5.607 3.115 1.00 0.00 H new ATOM 0 HE2 HIS A 605 -5.454 5.677 0.798 1.00 0.00 H new ATOM 612 N GLU A 606 0.766 5.425 -2.365 1.00 0.00 N ATOM 613 CA GLU A 606 1.920 5.685 -3.222 1.00 0.00 C ATOM 614 C GLU A 606 3.054 6.358 -2.452 1.00 0.00 C ATOM 615 O GLU A 606 4.228 6.079 -2.695 1.00 0.00 O ATOM 616 CB GLU A 606 1.510 6.558 -4.409 1.00 0.00 C ATOM 617 CG GLU A 606 2.367 6.344 -5.646 1.00 0.00 C ATOM 618 CD GLU A 606 3.640 7.166 -5.622 1.00 0.00 C ATOM 619 OE1 GLU A 606 3.568 8.381 -5.901 1.00 0.00 O ATOM 620 OE2 GLU A 606 4.710 6.595 -5.325 1.00 0.00 O ATOM 0 H GLU A 606 -0.078 5.934 -2.627 1.00 0.00 H new ATOM 0 HA GLU A 606 2.284 4.724 -3.585 1.00 0.00 H new ATOM 0 HB2 GLU A 606 0.469 6.352 -4.658 1.00 0.00 H new ATOM 0 HB3 GLU A 606 1.566 7.606 -4.115 1.00 0.00 H new ATOM 0 HG2 GLU A 606 2.622 5.288 -5.728 1.00 0.00 H new ATOM 0 HG3 GLU A 606 1.789 6.602 -6.533 1.00 0.00 H new ATOM 627 N LYS A 607 2.703 7.252 -1.534 1.00 0.00 N ATOM 628 CA LYS A 607 3.703 7.966 -0.744 1.00 0.00 C ATOM 629 C LYS A 607 4.034 7.220 0.544 1.00 0.00 C ATOM 630 O LYS A 607 5.165 7.272 1.032 1.00 0.00 O ATOM 631 CB LYS A 607 3.209 9.377 -0.417 1.00 0.00 C ATOM 632 CG LYS A 607 1.851 9.402 0.266 1.00 0.00 C ATOM 633 CD LYS A 607 0.730 9.662 -0.728 1.00 0.00 C ATOM 634 CE LYS A 607 0.159 11.062 -0.572 1.00 0.00 C ATOM 635 NZ LYS A 607 0.754 12.017 -1.548 1.00 0.00 N ATOM 0 H LYS A 607 1.737 7.500 -1.318 1.00 0.00 H new ATOM 0 HA LYS A 607 4.613 8.030 -1.340 1.00 0.00 H new ATOM 0 HB2 LYS A 607 3.939 9.869 0.226 1.00 0.00 H new ATOM 0 HB3 LYS A 607 3.154 9.957 -1.338 1.00 0.00 H new ATOM 0 HG2 LYS A 607 1.679 8.451 0.769 1.00 0.00 H new ATOM 0 HG3 LYS A 607 1.844 10.175 1.034 1.00 0.00 H new ATOM 0 HD2 LYS A 607 1.105 9.532 -1.743 1.00 0.00 H new ATOM 0 HD3 LYS A 607 -0.062 8.927 -0.585 1.00 0.00 H new ATOM 0 HE2 LYS A 607 -0.922 11.030 -0.708 1.00 0.00 H new ATOM 0 HE3 LYS A 607 0.342 11.418 0.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 607 0.338 12.960 -1.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 607 1.782 12.067 -1.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 607 0.557 11.692 -2.516 1.00 0.00 H new ATOM 649 N CYS A 608 3.044 6.533 1.099 1.00 0.00 N ATOM 650 CA CYS A 608 3.236 5.786 2.335 1.00 0.00 C ATOM 651 C CYS A 608 4.220 4.635 2.145 1.00 0.00 C ATOM 652 O CYS A 608 4.781 4.125 3.114 1.00 0.00 O ATOM 653 CB CYS A 608 1.898 5.260 2.851 1.00 0.00 C ATOM 654 SG CYS A 608 0.998 6.445 3.876 1.00 0.00 S ATOM 0 H CYS A 608 2.101 6.478 0.714 1.00 0.00 H new ATOM 0 HA CYS A 608 3.658 6.467 3.074 1.00 0.00 H new ATOM 0 HB2 CYS A 608 1.275 4.982 2.001 1.00 0.00 H new ATOM 0 HB3 CYS A 608 2.073 4.352 3.429 1.00 0.00 H new ATOM 659 N GLN A 609 4.433 4.231 0.893 1.00 0.00 N ATOM 660 CA GLN A 609 5.359 3.143 0.595 1.00 0.00 C ATOM 661 C GLN A 609 6.726 3.415 1.215 1.00 0.00 C ATOM 662 O GLN A 609 7.430 2.492 1.626 1.00 0.00 O ATOM 663 CB GLN A 609 5.491 2.956 -0.921 1.00 0.00 C ATOM 664 CG GLN A 609 6.299 4.046 -1.609 1.00 0.00 C ATOM 665 CD GLN A 609 6.540 3.754 -3.077 1.00 0.00 C ATOM 666 OE1 GLN A 609 7.252 2.812 -3.426 1.00 0.00 O ATOM 667 NE2 GLN A 609 5.946 4.563 -3.946 1.00 0.00 N ATOM 0 H GLN A 609 3.980 4.638 0.075 1.00 0.00 H new ATOM 0 HA GLN A 609 4.961 2.225 1.028 1.00 0.00 H new ATOM 0 HB2 GLN A 609 5.958 1.991 -1.119 1.00 0.00 H new ATOM 0 HB3 GLN A 609 4.494 2.924 -1.361 1.00 0.00 H new ATOM 0 HG2 GLN A 609 5.775 4.997 -1.513 1.00 0.00 H new ATOM 0 HG3 GLN A 609 7.258 4.157 -1.102 1.00 0.00 H new ATOM 0 HE21 GLN A 609 5.364 5.332 -3.612 1.00 0.00 H new ATOM 0 HE22 GLN A 609 6.071 4.416 -4.948 1.00 0.00 H new ATOM 676 N ASP A 610 7.089 4.691 1.288 1.00 0.00 N ATOM 677 CA ASP A 610 8.363 5.094 1.865 1.00 0.00 C ATOM 678 C ASP A 610 8.198 5.429 3.343 1.00 0.00 C ATOM 679 O ASP A 610 9.075 5.139 4.158 1.00 0.00 O ATOM 680 CB ASP A 610 8.930 6.302 1.117 1.00 0.00 C ATOM 681 CG ASP A 610 8.989 6.079 -0.381 1.00 0.00 C ATOM 682 OD1 ASP A 610 9.334 4.953 -0.800 1.00 0.00 O ATOM 683 OD2 ASP A 610 8.693 7.029 -1.135 1.00 0.00 O ATOM 0 H ASP A 610 6.516 5.465 0.953 1.00 0.00 H new ATOM 0 HA ASP A 610 9.060 4.261 1.769 1.00 0.00 H new ATOM 0 HB2 ASP A 610 8.315 7.177 1.327 1.00 0.00 H new ATOM 0 HB3 ASP A 610 9.931 6.519 1.489 1.00 0.00 H new ATOM 688 N LEU A 611 7.068 6.041 3.681 1.00 0.00 N ATOM 689 CA LEU A 611 6.786 6.416 5.062 1.00 0.00 C ATOM 690 C LEU A 611 6.602 5.181 5.940 1.00 0.00 C ATOM 691 O LEU A 611 6.857 5.220 7.143 1.00 0.00 O ATOM 692 CB LEU A 611 5.536 7.294 5.130 1.00 0.00 C ATOM 693 CG LEU A 611 5.638 8.612 4.366 1.00 0.00 C ATOM 694 CD1 LEU A 611 4.259 9.096 3.943 1.00 0.00 C ATOM 695 CD2 LEU A 611 6.339 9.665 5.212 1.00 0.00 C ATOM 0 H LEU A 611 6.333 6.288 3.018 1.00 0.00 H new ATOM 0 HA LEU A 611 7.640 6.980 5.437 1.00 0.00 H new ATOM 0 HB2 LEU A 611 4.690 6.728 4.740 1.00 0.00 H new ATOM 0 HB3 LEU A 611 5.319 7.512 6.176 1.00 0.00 H new ATOM 0 HG LEU A 611 6.230 8.442 3.467 1.00 0.00 H new ATOM 0 HD11 LEU A 611 4.354 10.036 3.400 1.00 0.00 H new ATOM 0 HD12 LEU A 611 3.794 8.350 3.298 1.00 0.00 H new ATOM 0 HD13 LEU A 611 3.640 9.248 4.827 1.00 0.00 H new ATOM 0 HD21 LEU A 611 6.403 10.598 4.652 1.00 0.00 H new ATOM 0 HD22 LEU A 611 5.774 9.830 6.129 1.00 0.00 H new ATOM 0 HD23 LEU A 611 7.343 9.322 5.462 1.00 0.00 H new ATOM 707 N LEU A 612 6.154 4.086 5.331 1.00 0.00 N ATOM 708 CA LEU A 612 5.935 2.841 6.060 1.00 0.00 C ATOM 709 C LEU A 612 7.208 2.388 6.768 1.00 0.00 C ATOM 710 O LEU A 612 8.317 2.677 6.318 1.00 0.00 O ATOM 711 CB LEU A 612 5.453 1.746 5.105 1.00 0.00 C ATOM 712 CG LEU A 612 4.516 0.710 5.729 1.00 0.00 C ATOM 713 CD1 LEU A 612 3.529 0.192 4.695 1.00 0.00 C ATOM 714 CD2 LEU A 612 5.314 -0.438 6.328 1.00 0.00 C ATOM 0 H LEU A 612 5.936 4.036 4.336 1.00 0.00 H new ATOM 0 HA LEU A 612 5.169 3.023 6.814 1.00 0.00 H new ATOM 0 HB2 LEU A 612 4.942 2.217 4.265 1.00 0.00 H new ATOM 0 HB3 LEU A 612 6.323 1.229 4.700 1.00 0.00 H new ATOM 0 HG LEU A 612 3.954 1.192 6.529 1.00 0.00 H new ATOM 0 HD11 LEU A 612 2.871 -0.544 5.157 1.00 0.00 H new ATOM 0 HD12 LEU A 612 2.934 1.021 4.312 1.00 0.00 H new ATOM 0 HD13 LEU A 612 4.073 -0.273 3.873 1.00 0.00 H new ATOM 0 HD21 LEU A 612 4.631 -1.165 6.767 1.00 0.00 H new ATOM 0 HD22 LEU A 612 5.903 -0.919 5.547 1.00 0.00 H new ATOM 0 HD23 LEU A 612 5.981 -0.054 7.100 1.00 0.00 H new ATOM 726 N ASN A 613 7.039 1.676 7.877 1.00 0.00 N ATOM 727 CA ASN A 613 8.174 1.181 8.648 1.00 0.00 C ATOM 728 C ASN A 613 8.810 -0.025 7.966 1.00 0.00 C ATOM 729 O ASN A 613 8.215 -1.101 7.908 1.00 0.00 O ATOM 730 CB ASN A 613 7.732 0.807 10.064 1.00 0.00 C ATOM 731 CG ASN A 613 7.256 2.009 10.857 1.00 0.00 C ATOM 732 OD1 ASN A 613 7.941 3.030 10.932 1.00 0.00 O ATOM 733 ND2 ASN A 613 6.077 1.893 11.456 1.00 0.00 N ATOM 0 H ASN A 613 6.127 1.429 8.262 1.00 0.00 H new ATOM 0 HA ASN A 613 8.917 1.977 8.706 1.00 0.00 H new ATOM 0 HB2 ASN A 613 6.930 0.071 10.009 1.00 0.00 H new ATOM 0 HB3 ASN A 613 8.563 0.335 10.588 1.00 0.00 H new ATOM 0 HD21 ASN A 613 5.705 2.668 12.005 1.00 0.00 H new ATOM 0 HD22 ASN A 613 5.543 1.029 11.367 1.00 0.00 H new ATOM 740 N ALA A 614 10.021 0.161 7.454 1.00 0.00 N ATOM 741 CA ALA A 614 10.738 -0.912 6.777 1.00 0.00 C ATOM 742 C ALA A 614 11.213 -1.967 7.770 1.00 0.00 C ATOM 743 O ALA A 614 11.644 -1.643 8.876 1.00 0.00 O ATOM 744 CB ALA A 614 11.916 -0.350 5.996 1.00 0.00 C ATOM 0 H ALA A 614 10.527 1.046 7.495 1.00 0.00 H new ATOM 0 HA ALA A 614 10.050 -1.391 6.080 1.00 0.00 H new ATOM 0 HB1 ALA A 614 12.442 -1.163 5.496 1.00 0.00 H new ATOM 0 HB2 ALA A 614 11.554 0.360 5.252 1.00 0.00 H new ATOM 0 HB3 ALA A 614 12.597 0.156 6.680 1.00 0.00 H new ATOM 750 N ASP A 615 11.131 -3.231 7.367 1.00 0.00 N ATOM 751 CA ASP A 615 11.552 -4.335 8.221 1.00 0.00 C ATOM 752 C ASP A 615 11.414 -5.667 7.492 1.00 0.00 C ATOM 753 O ASP A 615 11.004 -6.669 8.079 1.00 0.00 O ATOM 754 CB ASP A 615 10.725 -4.355 9.509 1.00 0.00 C ATOM 755 CG ASP A 615 9.235 -4.424 9.237 1.00 0.00 C ATOM 756 OD1 ASP A 615 8.846 -5.009 8.203 1.00 0.00 O ATOM 757 OD2 ASP A 615 8.456 -3.895 10.057 1.00 0.00 O ATOM 0 H ASP A 615 10.777 -3.516 6.454 1.00 0.00 H new ATOM 0 HA ASP A 615 12.602 -4.187 8.475 1.00 0.00 H new ATOM 0 HB2 ASP A 615 11.021 -5.211 10.115 1.00 0.00 H new ATOM 0 HB3 ASP A 615 10.944 -3.461 10.092 1.00 0.00 H new ATOM 762 N CYS A 616 11.761 -5.672 6.209 1.00 0.00 N ATOM 763 CA CYS A 616 11.676 -6.881 5.399 1.00 0.00 C ATOM 764 C CYS A 616 12.850 -7.812 5.686 1.00 0.00 C ATOM 765 O CYS A 616 12.909 -8.896 5.069 1.00 0.00 O ATOM 766 CB CYS A 616 11.644 -6.522 3.911 1.00 0.00 C ATOM 767 SG CYS A 616 10.368 -7.392 2.971 1.00 0.00 S ATOM 0 H CYS A 616 12.104 -4.852 5.708 1.00 0.00 H new ATOM 0 HA CYS A 616 10.753 -7.400 5.660 1.00 0.00 H new ATOM 0 HB2 CYS A 616 11.486 -5.448 3.810 1.00 0.00 H new ATOM 0 HB3 CYS A 616 12.617 -6.743 3.473 1.00 0.00 H new TER 772 CYS A 616 HETATM 773 ZN ZN A 701 8.071 -6.763 3.053 1.00 0.00 ZN HETATM 774 ZN ZN A 702 -1.093 5.507 3.745 1.00 0.00 ZN