USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=11 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 595 MET CE :methyl -163:sc= -6.92! (180deg=-7.56!) USER MOD Set 1.2: A 609 GLN : amide:sc=-0.00163 K(o=-6.9,f=-10) USER MOD Set 2.1: A 578 THR OG1 : rot 62:sc= 0.761 USER MOD Set 2.2: A 603 LYS NZ :NH3+ -178:sc= -2.56! (180deg=-2.8!) USER MOD Set 3.1: A 575 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 576 THR OG1 : rot 180:sc= 0 USER MOD Set 4.1: A 568 ASN : amide:sc= 0 X(o=-0.58,f=-0.65) USER MOD Set 4.2: A 598 THR OG1 : rot 170:sc= -0.583 USER MOD Single : A 566 GLN : amide:sc= 0 X(o=0,f=-0.065) USER MOD Single : A 573 THR OG1 : rot 180:sc= 0 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 X(o=0,f=0) USER MOD Single : A 604 CYS SG : rot -84:sc= -1.4 USER MOD Single : A 607 LYS NZ :NH3+ 156:sc= -0.025 (180deg=-0.44) USER MOD Single : A 613 ASN : amide:sc= -0.298 K(o=-0.3,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 566 14.398 -4.066 2.786 1.00 0.00 N ATOM 2 CA GLN A 566 13.245 -3.146 2.599 1.00 0.00 C ATOM 3 C GLN A 566 12.112 -3.830 1.839 1.00 0.00 C ATOM 4 O GLN A 566 12.353 -4.642 0.946 1.00 0.00 O ATOM 5 CB GLN A 566 13.727 -1.911 1.836 1.00 0.00 C ATOM 6 CG GLN A 566 13.293 -0.597 2.467 1.00 0.00 C ATOM 7 CD GLN A 566 14.432 0.117 3.170 1.00 0.00 C ATOM 8 OE1 GLN A 566 15.220 -0.501 3.885 1.00 0.00 O ATOM 9 NE2 GLN A 566 14.522 1.427 2.968 1.00 0.00 N ATOM 0 HA GLN A 566 12.855 -2.855 3.574 1.00 0.00 H new ATOM 0 HB2 GLN A 566 14.815 -1.933 1.776 1.00 0.00 H new ATOM 0 HB3 GLN A 566 13.350 -1.956 0.814 1.00 0.00 H new ATOM 0 HG2 GLN A 566 12.882 0.054 1.695 1.00 0.00 H new ATOM 0 HG3 GLN A 566 12.493 -0.788 3.182 1.00 0.00 H new ATOM 0 HE21 GLN A 566 13.846 1.898 2.367 1.00 0.00 H new ATOM 0 HE22 GLN A 566 15.267 1.962 3.414 1.00 0.00 H new ATOM 18 N HIS A 567 10.878 -3.496 2.200 1.00 0.00 N ATOM 19 CA HIS A 567 9.708 -4.077 1.552 1.00 0.00 C ATOM 20 C HIS A 567 9.709 -3.781 0.056 1.00 0.00 C ATOM 21 O HIS A 567 9.882 -2.636 -0.360 1.00 0.00 O ATOM 22 CB HIS A 567 8.425 -3.534 2.187 1.00 0.00 C ATOM 23 CG HIS A 567 8.329 -3.797 3.657 1.00 0.00 C ATOM 24 ND1 HIS A 567 8.018 -5.033 4.182 1.00 0.00 N ATOM 25 CD2 HIS A 567 8.508 -2.974 4.716 1.00 0.00 C ATOM 26 CE1 HIS A 567 8.008 -4.959 5.502 1.00 0.00 C ATOM 27 NE2 HIS A 567 8.302 -3.720 5.851 1.00 0.00 N ATOM 0 H HIS A 567 10.662 -2.826 2.938 1.00 0.00 H new ATOM 0 HA HIS A 567 9.748 -5.157 1.691 1.00 0.00 H new ATOM 0 HB2 HIS A 567 8.370 -2.459 2.014 1.00 0.00 H new ATOM 0 HB3 HIS A 567 7.565 -3.982 1.689 1.00 0.00 H new ATOM 0 HD2 HIS A 567 8.765 -1.926 4.676 1.00 0.00 H new ATOM 0 HE1 HIS A 567 7.796 -5.773 6.179 1.00 0.00 H new ATOM 0 HE2 HIS A 567 8.366 -3.373 6.808 1.00 0.00 H new ATOM 35 N ASN A 568 9.505 -4.819 -0.746 1.00 0.00 N ATOM 36 CA ASN A 568 9.472 -4.669 -2.196 1.00 0.00 C ATOM 37 C ASN A 568 8.127 -4.102 -2.636 1.00 0.00 C ATOM 38 O ASN A 568 7.378 -4.742 -3.374 1.00 0.00 O ATOM 39 CB ASN A 568 9.729 -6.017 -2.876 1.00 0.00 C ATOM 40 CG ASN A 568 10.631 -5.890 -4.088 1.00 0.00 C ATOM 41 OD1 ASN A 568 11.768 -5.433 -3.986 1.00 0.00 O ATOM 42 ND2 ASN A 568 10.125 -6.298 -5.247 1.00 0.00 N ATOM 0 H ASN A 568 9.360 -5.774 -0.417 1.00 0.00 H new ATOM 0 HA ASN A 568 10.258 -3.975 -2.493 1.00 0.00 H new ATOM 0 HB2 ASN A 568 10.182 -6.702 -2.159 1.00 0.00 H new ATOM 0 HB3 ASN A 568 8.778 -6.455 -3.178 1.00 0.00 H new ATOM 0 HD21 ASN A 568 10.685 -6.238 -6.097 1.00 0.00 H new ATOM 0 HD22 ASN A 568 9.176 -6.671 -5.286 1.00 0.00 H new ATOM 49 N PHE A 569 7.823 -2.899 -2.163 1.00 0.00 N ATOM 50 CA PHE A 569 6.567 -2.239 -2.490 1.00 0.00 C ATOM 51 C PHE A 569 6.440 -1.996 -3.988 1.00 0.00 C ATOM 52 O PHE A 569 7.249 -1.286 -4.585 1.00 0.00 O ATOM 53 CB PHE A 569 6.454 -0.915 -1.735 1.00 0.00 C ATOM 54 CG PHE A 569 6.073 -1.078 -0.293 1.00 0.00 C ATOM 55 CD1 PHE A 569 4.867 -1.664 0.055 1.00 0.00 C ATOM 56 CD2 PHE A 569 6.918 -0.645 0.714 1.00 0.00 C ATOM 57 CE1 PHE A 569 4.511 -1.813 1.382 1.00 0.00 C ATOM 58 CE2 PHE A 569 6.568 -0.792 2.044 1.00 0.00 C ATOM 59 CZ PHE A 569 5.363 -1.376 2.379 1.00 0.00 C ATOM 0 H PHE A 569 8.433 -2.360 -1.549 1.00 0.00 H new ATOM 0 HA PHE A 569 5.755 -2.899 -2.185 1.00 0.00 H new ATOM 0 HB2 PHE A 569 7.408 -0.390 -1.793 1.00 0.00 H new ATOM 0 HB3 PHE A 569 5.713 -0.286 -2.229 1.00 0.00 H new ATOM 0 HD1 PHE A 569 4.197 -2.008 -0.719 1.00 0.00 H new ATOM 0 HD2 PHE A 569 7.862 -0.187 0.458 1.00 0.00 H new ATOM 0 HE1 PHE A 569 3.567 -2.271 1.640 1.00 0.00 H new ATOM 0 HE2 PHE A 569 7.237 -0.450 2.820 1.00 0.00 H new ATOM 0 HZ PHE A 569 5.087 -1.491 3.417 1.00 0.00 H new ATOM 69 N GLU A 570 5.408 -2.581 -4.584 1.00 0.00 N ATOM 70 CA GLU A 570 5.155 -2.424 -6.009 1.00 0.00 C ATOM 71 C GLU A 570 3.800 -1.767 -6.234 1.00 0.00 C ATOM 72 O GLU A 570 2.913 -1.848 -5.385 1.00 0.00 O ATOM 73 CB GLU A 570 5.203 -3.781 -6.713 1.00 0.00 C ATOM 74 CG GLU A 570 6.505 -4.531 -6.495 1.00 0.00 C ATOM 75 CD GLU A 570 6.678 -5.693 -7.454 1.00 0.00 C ATOM 76 OE1 GLU A 570 5.663 -6.154 -8.016 1.00 0.00 O ATOM 77 OE2 GLU A 570 7.828 -6.141 -7.643 1.00 0.00 O ATOM 0 H GLU A 570 4.731 -3.170 -4.099 1.00 0.00 H new ATOM 0 HA GLU A 570 5.931 -1.785 -6.429 1.00 0.00 H new ATOM 0 HB2 GLU A 570 4.375 -4.395 -6.358 1.00 0.00 H new ATOM 0 HB3 GLU A 570 5.053 -3.632 -7.782 1.00 0.00 H new ATOM 0 HG2 GLU A 570 7.341 -3.841 -6.612 1.00 0.00 H new ATOM 0 HG3 GLU A 570 6.539 -4.902 -5.471 1.00 0.00 H new ATOM 84 N VAL A 571 3.643 -1.111 -7.376 1.00 0.00 N ATOM 85 CA VAL A 571 2.392 -0.439 -7.695 1.00 0.00 C ATOM 86 C VAL A 571 1.241 -1.434 -7.785 1.00 0.00 C ATOM 87 O VAL A 571 1.121 -2.177 -8.759 1.00 0.00 O ATOM 88 CB VAL A 571 2.490 0.338 -9.021 1.00 0.00 C ATOM 89 CG1 VAL A 571 1.249 1.191 -9.234 1.00 0.00 C ATOM 90 CG2 VAL A 571 3.747 1.195 -9.046 1.00 0.00 C ATOM 0 H VAL A 571 4.363 -1.030 -8.094 1.00 0.00 H new ATOM 0 HA VAL A 571 2.198 0.265 -6.886 1.00 0.00 H new ATOM 0 HB VAL A 571 2.552 -0.381 -9.838 1.00 0.00 H new ATOM 0 HG11 VAL A 571 1.337 1.732 -10.176 1.00 0.00 H new ATOM 0 HG12 VAL A 571 0.368 0.550 -9.265 1.00 0.00 H new ATOM 0 HG13 VAL A 571 1.152 1.903 -8.414 1.00 0.00 H new ATOM 0 HG21 VAL A 571 3.799 1.737 -9.990 1.00 0.00 H new ATOM 0 HG22 VAL A 571 3.719 1.906 -8.221 1.00 0.00 H new ATOM 0 HG23 VAL A 571 4.625 0.557 -8.945 1.00 0.00 H new ATOM 100 N TRP A 572 0.392 -1.435 -6.762 1.00 0.00 N ATOM 101 CA TRP A 572 -0.757 -2.330 -6.716 1.00 0.00 C ATOM 102 C TRP A 572 -2.045 -1.528 -6.551 1.00 0.00 C ATOM 103 O TRP A 572 -2.192 -0.764 -5.598 1.00 0.00 O ATOM 104 CB TRP A 572 -0.600 -3.340 -5.569 1.00 0.00 C ATOM 105 CG TRP A 572 -1.900 -3.762 -4.946 1.00 0.00 C ATOM 106 CD1 TRP A 572 -2.667 -4.837 -5.291 1.00 0.00 C ATOM 107 CD2 TRP A 572 -2.586 -3.107 -3.873 1.00 0.00 C ATOM 108 NE1 TRP A 572 -3.789 -4.890 -4.498 1.00 0.00 N ATOM 109 CE2 TRP A 572 -3.762 -3.839 -3.619 1.00 0.00 C ATOM 110 CE3 TRP A 572 -2.319 -1.973 -3.100 1.00 0.00 C ATOM 111 CZ2 TRP A 572 -4.667 -3.471 -2.627 1.00 0.00 C ATOM 112 CZ3 TRP A 572 -3.220 -1.610 -2.117 1.00 0.00 C ATOM 113 CH2 TRP A 572 -4.381 -2.358 -1.888 1.00 0.00 C ATOM 0 H TRP A 572 0.480 -0.823 -5.951 1.00 0.00 H new ATOM 0 HA TRP A 572 -0.810 -2.880 -7.655 1.00 0.00 H new ATOM 0 HB2 TRP A 572 -0.085 -4.224 -5.945 1.00 0.00 H new ATOM 0 HB3 TRP A 572 0.036 -2.904 -4.799 1.00 0.00 H new ATOM 0 HD1 TRP A 572 -2.428 -5.543 -6.073 1.00 0.00 H new ATOM 0 HE1 TRP A 572 -4.522 -5.597 -4.555 1.00 0.00 H new ATOM 0 HE3 TRP A 572 -1.425 -1.391 -3.268 1.00 0.00 H new ATOM 0 HZ2 TRP A 572 -5.564 -4.045 -2.448 1.00 0.00 H new ATOM 0 HZ3 TRP A 572 -3.025 -0.735 -1.515 1.00 0.00 H new ATOM 0 HH2 TRP A 572 -5.065 -2.049 -1.111 1.00 0.00 H new ATOM 124 N THR A 573 -2.976 -1.708 -7.481 1.00 0.00 N ATOM 125 CA THR A 573 -4.246 -0.998 -7.424 1.00 0.00 C ATOM 126 C THR A 573 -5.276 -1.793 -6.631 1.00 0.00 C ATOM 127 O THR A 573 -5.655 -2.899 -7.015 1.00 0.00 O ATOM 128 CB THR A 573 -4.773 -0.719 -8.832 1.00 0.00 C ATOM 129 OG1 THR A 573 -3.769 -0.122 -9.634 1.00 0.00 O ATOM 130 CG2 THR A 573 -5.978 0.197 -8.846 1.00 0.00 C ATOM 0 H THR A 573 -2.875 -2.336 -8.279 1.00 0.00 H new ATOM 0 HA THR A 573 -4.075 -0.047 -6.919 1.00 0.00 H new ATOM 0 HB THR A 573 -5.069 -1.690 -9.229 1.00 0.00 H new ATOM 0 HG1 THR A 573 -4.125 0.047 -10.531 1.00 0.00 H new ATOM 0 HG21 THR A 573 -6.303 0.355 -9.874 1.00 0.00 H new ATOM 0 HG22 THR A 573 -6.788 -0.258 -8.276 1.00 0.00 H new ATOM 0 HG23 THR A 573 -5.712 1.155 -8.398 1.00 0.00 H new ATOM 138 N ALA A 574 -5.722 -1.219 -5.520 1.00 0.00 N ATOM 139 CA ALA A 574 -6.706 -1.868 -4.666 1.00 0.00 C ATOM 140 C ALA A 574 -7.994 -2.152 -5.429 1.00 0.00 C ATOM 141 O ALA A 574 -8.746 -1.236 -5.759 1.00 0.00 O ATOM 142 CB ALA A 574 -6.995 -1.006 -3.444 1.00 0.00 C ATOM 0 H ALA A 574 -5.416 -0.304 -5.190 1.00 0.00 H new ATOM 0 HA ALA A 574 -6.292 -2.821 -4.337 1.00 0.00 H new ATOM 0 HB1 ALA A 574 -7.733 -1.503 -2.814 1.00 0.00 H new ATOM 0 HB2 ALA A 574 -6.075 -0.857 -2.878 1.00 0.00 H new ATOM 0 HB3 ALA A 574 -7.384 -0.040 -3.764 1.00 0.00 H new ATOM 148 N THR A 575 -8.251 -3.425 -5.701 1.00 0.00 N ATOM 149 CA THR A 575 -9.462 -3.817 -6.412 1.00 0.00 C ATOM 150 C THR A 575 -10.685 -3.589 -5.528 1.00 0.00 C ATOM 151 O THR A 575 -11.796 -3.391 -6.017 1.00 0.00 O ATOM 152 CB THR A 575 -9.382 -5.282 -6.842 1.00 0.00 C ATOM 153 OG1 THR A 575 -9.116 -6.119 -5.730 1.00 0.00 O ATOM 154 CG2 THR A 575 -8.311 -5.538 -7.880 1.00 0.00 C ATOM 0 H THR A 575 -7.641 -4.200 -5.442 1.00 0.00 H new ATOM 0 HA THR A 575 -9.555 -3.202 -7.307 1.00 0.00 H new ATOM 0 HB THR A 575 -10.354 -5.511 -7.280 1.00 0.00 H new ATOM 0 HG1 THR A 575 -9.070 -7.052 -6.026 1.00 0.00 H new ATOM 0 HG21 THR A 575 -8.305 -6.596 -8.143 1.00 0.00 H new ATOM 0 HG22 THR A 575 -8.517 -4.944 -8.770 1.00 0.00 H new ATOM 0 HG23 THR A 575 -7.338 -5.259 -7.475 1.00 0.00 H new ATOM 162 N THR A 576 -10.458 -3.606 -4.217 1.00 0.00 N ATOM 163 CA THR A 576 -11.517 -3.389 -3.241 1.00 0.00 C ATOM 164 C THR A 576 -11.006 -2.493 -2.117 1.00 0.00 C ATOM 165 O THR A 576 -9.798 -2.361 -1.925 1.00 0.00 O ATOM 166 CB THR A 576 -11.998 -4.726 -2.674 1.00 0.00 C ATOM 167 OG1 THR A 576 -10.899 -5.555 -2.343 1.00 0.00 O ATOM 168 CG2 THR A 576 -12.883 -5.497 -3.629 1.00 0.00 C ATOM 0 H THR A 576 -9.539 -3.770 -3.805 1.00 0.00 H new ATOM 0 HA THR A 576 -12.358 -2.899 -3.733 1.00 0.00 H new ATOM 0 HB THR A 576 -12.581 -4.471 -1.789 1.00 0.00 H new ATOM 0 HG1 THR A 576 -11.227 -6.404 -1.981 1.00 0.00 H new ATOM 0 HG21 THR A 576 -13.189 -6.435 -3.165 1.00 0.00 H new ATOM 0 HG22 THR A 576 -13.766 -4.904 -3.866 1.00 0.00 H new ATOM 0 HG23 THR A 576 -12.332 -5.708 -4.545 1.00 0.00 H new ATOM 176 N PRO A 577 -11.912 -1.863 -1.350 1.00 0.00 N ATOM 177 CA PRO A 577 -11.531 -0.982 -0.245 1.00 0.00 C ATOM 178 C PRO A 577 -10.459 -1.605 0.643 1.00 0.00 C ATOM 179 O PRO A 577 -10.716 -2.572 1.360 1.00 0.00 O ATOM 180 CB PRO A 577 -12.837 -0.786 0.541 1.00 0.00 C ATOM 181 CG PRO A 577 -13.838 -1.708 -0.083 1.00 0.00 C ATOM 182 CD PRO A 577 -13.368 -1.953 -1.488 1.00 0.00 C ATOM 0 HA PRO A 577 -11.100 -0.047 -0.604 1.00 0.00 H new ATOM 0 HB2 PRO A 577 -12.696 -1.020 1.596 1.00 0.00 H new ATOM 0 HB3 PRO A 577 -13.173 0.249 0.486 1.00 0.00 H new ATOM 0 HG2 PRO A 577 -13.905 -2.643 0.473 1.00 0.00 H new ATOM 0 HG3 PRO A 577 -14.833 -1.262 -0.078 1.00 0.00 H new ATOM 0 HD2 PRO A 577 -13.682 -2.929 -1.857 1.00 0.00 H new ATOM 0 HD3 PRO A 577 -13.757 -1.209 -2.183 1.00 0.00 H new ATOM 190 N THR A 578 -9.253 -1.047 0.588 1.00 0.00 N ATOM 191 CA THR A 578 -8.139 -1.551 1.386 1.00 0.00 C ATOM 192 C THR A 578 -7.486 -0.429 2.190 1.00 0.00 C ATOM 193 O THR A 578 -7.226 0.654 1.669 1.00 0.00 O ATOM 194 CB THR A 578 -7.101 -2.231 0.486 1.00 0.00 C ATOM 195 OG1 THR A 578 -7.679 -3.328 -0.200 1.00 0.00 O ATOM 196 CG2 THR A 578 -5.898 -2.749 1.245 1.00 0.00 C ATOM 0 H THR A 578 -9.022 -0.246 -0.000 1.00 0.00 H new ATOM 0 HA THR A 578 -8.534 -2.286 2.087 1.00 0.00 H new ATOM 0 HB THR A 578 -6.768 -1.459 -0.208 1.00 0.00 H new ATOM 0 HG1 THR A 578 -8.398 -3.007 -0.784 1.00 0.00 H new ATOM 0 HG21 THR A 578 -5.203 -3.218 0.549 1.00 0.00 H new ATOM 0 HG22 THR A 578 -5.402 -1.920 1.750 1.00 0.00 H new ATOM 0 HG23 THR A 578 -6.222 -3.482 1.984 1.00 0.00 H new ATOM 204 N TYR A 579 -7.226 -0.702 3.467 1.00 0.00 N ATOM 205 CA TYR A 579 -6.605 0.277 4.356 1.00 0.00 C ATOM 206 C TYR A 579 -5.085 0.271 4.201 1.00 0.00 C ATOM 207 O TYR A 579 -4.498 -0.726 3.780 1.00 0.00 O ATOM 208 CB TYR A 579 -6.979 -0.025 5.809 1.00 0.00 C ATOM 209 CG TYR A 579 -8.469 -0.020 6.057 1.00 0.00 C ATOM 210 CD1 TYR A 579 -9.256 1.034 5.617 1.00 0.00 C ATOM 211 CD2 TYR A 579 -9.090 -1.066 6.726 1.00 0.00 C ATOM 212 CE1 TYR A 579 -10.618 1.050 5.833 1.00 0.00 C ATOM 213 CE2 TYR A 579 -10.454 -1.061 6.948 1.00 0.00 C ATOM 214 CZ TYR A 579 -11.214 0.000 6.499 1.00 0.00 C ATOM 215 OH TYR A 579 -12.573 0.010 6.717 1.00 0.00 O ATOM 0 H TYR A 579 -7.437 -1.596 3.910 1.00 0.00 H new ATOM 0 HA TYR A 579 -6.974 1.266 4.084 1.00 0.00 H new ATOM 0 HB2 TYR A 579 -6.575 -0.999 6.086 1.00 0.00 H new ATOM 0 HB3 TYR A 579 -6.507 0.712 6.459 1.00 0.00 H new ATOM 0 HD1 TYR A 579 -8.793 1.858 5.095 1.00 0.00 H new ATOM 0 HD2 TYR A 579 -8.497 -1.897 7.079 1.00 0.00 H new ATOM 0 HE1 TYR A 579 -11.214 1.880 5.483 1.00 0.00 H new ATOM 0 HE2 TYR A 579 -10.922 -1.882 7.470 1.00 0.00 H new ATOM 0 HH TYR A 579 -12.833 -0.803 7.198 1.00 0.00 H new ATOM 225 N CYS A 580 -4.457 1.389 4.550 1.00 0.00 N ATOM 226 CA CYS A 580 -3.005 1.517 4.455 1.00 0.00 C ATOM 227 C CYS A 580 -2.335 1.032 5.735 1.00 0.00 C ATOM 228 O CYS A 580 -2.559 1.578 6.810 1.00 0.00 O ATOM 229 CB CYS A 580 -2.623 2.975 4.182 1.00 0.00 C ATOM 230 SG CYS A 580 -0.844 3.265 4.064 1.00 0.00 S ATOM 0 H CYS A 580 -4.930 2.221 4.902 1.00 0.00 H new ATOM 0 HA CYS A 580 -2.658 0.896 3.629 1.00 0.00 H new ATOM 0 HB2 CYS A 580 -3.094 3.294 3.252 1.00 0.00 H new ATOM 0 HB3 CYS A 580 -3.030 3.600 4.977 1.00 0.00 H new ATOM 235 N TYR A 581 -1.508 0.002 5.610 1.00 0.00 N ATOM 236 CA TYR A 581 -0.802 -0.557 6.757 1.00 0.00 C ATOM 237 C TYR A 581 0.046 0.504 7.459 1.00 0.00 C ATOM 238 O TYR A 581 0.429 0.339 8.617 1.00 0.00 O ATOM 239 CB TYR A 581 0.090 -1.713 6.304 1.00 0.00 C ATOM 240 CG TYR A 581 0.022 -2.920 7.208 1.00 0.00 C ATOM 241 CD1 TYR A 581 -1.171 -3.606 7.392 1.00 0.00 C ATOM 242 CD2 TYR A 581 1.152 -3.375 7.875 1.00 0.00 C ATOM 243 CE1 TYR A 581 -1.236 -4.712 8.216 1.00 0.00 C ATOM 244 CE2 TYR A 581 1.096 -4.481 8.700 1.00 0.00 C ATOM 245 CZ TYR A 581 -0.101 -5.146 8.868 1.00 0.00 C ATOM 246 OH TYR A 581 -0.162 -6.248 9.689 1.00 0.00 O ATOM 0 H TYR A 581 -1.309 -0.464 4.725 1.00 0.00 H new ATOM 0 HA TYR A 581 -1.545 -0.922 7.466 1.00 0.00 H new ATOM 0 HB2 TYR A 581 -0.197 -2.009 5.295 1.00 0.00 H new ATOM 0 HB3 TYR A 581 1.122 -1.366 6.253 1.00 0.00 H new ATOM 0 HD1 TYR A 581 -2.062 -3.269 6.883 1.00 0.00 H new ATOM 0 HD2 TYR A 581 2.090 -2.855 7.746 1.00 0.00 H new ATOM 0 HE1 TYR A 581 -2.172 -5.235 8.349 1.00 0.00 H new ATOM 0 HE2 TYR A 581 1.984 -4.823 9.211 1.00 0.00 H new ATOM 0 HH TYR A 581 0.724 -6.421 10.070 1.00 0.00 H new ATOM 256 N GLU A 582 0.348 1.584 6.745 1.00 0.00 N ATOM 257 CA GLU A 582 1.168 2.663 7.293 1.00 0.00 C ATOM 258 C GLU A 582 0.364 3.592 8.203 1.00 0.00 C ATOM 259 O GLU A 582 0.712 3.783 9.368 1.00 0.00 O ATOM 260 CB GLU A 582 1.800 3.473 6.159 1.00 0.00 C ATOM 261 CG GLU A 582 2.982 4.321 6.600 1.00 0.00 C ATOM 262 CD GLU A 582 2.568 5.488 7.475 1.00 0.00 C ATOM 263 OE1 GLU A 582 1.534 6.120 7.171 1.00 0.00 O ATOM 264 OE2 GLU A 582 3.277 5.771 8.463 1.00 0.00 O ATOM 0 H GLU A 582 0.038 1.737 5.785 1.00 0.00 H new ATOM 0 HA GLU A 582 1.949 2.201 7.897 1.00 0.00 H new ATOM 0 HB2 GLU A 582 2.126 2.790 5.375 1.00 0.00 H new ATOM 0 HB3 GLU A 582 1.042 4.122 5.721 1.00 0.00 H new ATOM 0 HG2 GLU A 582 3.690 3.696 7.145 1.00 0.00 H new ATOM 0 HG3 GLU A 582 3.502 4.698 5.720 1.00 0.00 H new ATOM 271 N CYS A 583 -0.701 4.185 7.665 1.00 0.00 N ATOM 272 CA CYS A 583 -1.529 5.111 8.439 1.00 0.00 C ATOM 273 C CYS A 583 -2.955 4.593 8.612 1.00 0.00 C ATOM 274 O CYS A 583 -3.858 5.354 8.958 1.00 0.00 O ATOM 275 CB CYS A 583 -1.557 6.479 7.759 1.00 0.00 C ATOM 276 SG CYS A 583 -2.249 6.457 6.088 1.00 0.00 S ATOM 0 H CYS A 583 -1.010 4.043 6.703 1.00 0.00 H new ATOM 0 HA CYS A 583 -1.084 5.199 9.430 1.00 0.00 H new ATOM 0 HB2 CYS A 583 -2.139 7.166 8.373 1.00 0.00 H new ATOM 0 HB3 CYS A 583 -0.541 6.872 7.715 1.00 0.00 H new ATOM 281 N GLU A 584 -3.153 3.301 8.373 1.00 0.00 N ATOM 282 CA GLU A 584 -4.474 2.686 8.505 1.00 0.00 C ATOM 283 C GLU A 584 -5.552 3.543 7.842 1.00 0.00 C ATOM 284 O GLU A 584 -6.567 3.869 8.457 1.00 0.00 O ATOM 285 CB GLU A 584 -4.811 2.470 9.981 1.00 0.00 C ATOM 286 CG GLU A 584 -3.790 1.620 10.721 1.00 0.00 C ATOM 287 CD GLU A 584 -4.213 1.307 12.142 1.00 0.00 C ATOM 288 OE1 GLU A 584 -5.357 0.845 12.334 1.00 0.00 O ATOM 289 OE2 GLU A 584 -3.399 1.524 13.065 1.00 0.00 O ATOM 0 H GLU A 584 -2.416 2.657 8.086 1.00 0.00 H new ATOM 0 HA GLU A 584 -4.448 1.721 7.998 1.00 0.00 H new ATOM 0 HB2 GLU A 584 -4.889 3.440 10.473 1.00 0.00 H new ATOM 0 HB3 GLU A 584 -5.789 1.995 10.056 1.00 0.00 H new ATOM 0 HG2 GLU A 584 -3.637 0.688 10.178 1.00 0.00 H new ATOM 0 HG3 GLU A 584 -2.833 2.141 10.737 1.00 0.00 H new ATOM 296 N GLY A 585 -5.323 3.910 6.584 1.00 0.00 N ATOM 297 CA GLY A 585 -6.280 4.730 5.866 1.00 0.00 C ATOM 298 C GLY A 585 -6.731 4.104 4.561 1.00 0.00 C ATOM 299 O GLY A 585 -5.911 3.774 3.702 1.00 0.00 O ATOM 0 H GLY A 585 -4.492 3.654 6.051 1.00 0.00 H new ATOM 0 HA2 GLY A 585 -7.150 4.904 6.500 1.00 0.00 H new ATOM 0 HA3 GLY A 585 -5.835 5.704 5.661 1.00 0.00 H new ATOM 303 N LEU A 586 -8.042 3.946 4.412 1.00 0.00 N ATOM 304 CA LEU A 586 -8.628 3.363 3.209 1.00 0.00 C ATOM 305 C LEU A 586 -8.017 3.968 1.947 1.00 0.00 C ATOM 306 O LEU A 586 -7.874 5.186 1.836 1.00 0.00 O ATOM 307 CB LEU A 586 -10.140 3.584 3.214 1.00 0.00 C ATOM 308 CG LEU A 586 -10.902 2.842 2.119 1.00 0.00 C ATOM 309 CD1 LEU A 586 -11.058 1.373 2.474 1.00 0.00 C ATOM 310 CD2 LEU A 586 -12.261 3.487 1.892 1.00 0.00 C ATOM 0 H LEU A 586 -8.726 4.217 5.118 1.00 0.00 H new ATOM 0 HA LEU A 586 -8.414 2.294 3.208 1.00 0.00 H new ATOM 0 HB2 LEU A 586 -10.534 3.277 4.183 1.00 0.00 H new ATOM 0 HB3 LEU A 586 -10.337 4.651 3.114 1.00 0.00 H new ATOM 0 HG LEU A 586 -10.329 2.908 1.194 1.00 0.00 H new ATOM 0 HD11 LEU A 586 -11.604 0.863 1.680 1.00 0.00 H new ATOM 0 HD12 LEU A 586 -10.073 0.919 2.587 1.00 0.00 H new ATOM 0 HD13 LEU A 586 -11.609 1.281 3.410 1.00 0.00 H new ATOM 0 HD21 LEU A 586 -12.793 2.948 1.109 1.00 0.00 H new ATOM 0 HD22 LEU A 586 -12.840 3.451 2.815 1.00 0.00 H new ATOM 0 HD23 LEU A 586 -12.125 4.525 1.590 1.00 0.00 H new ATOM 322 N LEU A 587 -7.660 3.109 0.997 1.00 0.00 N ATOM 323 CA LEU A 587 -7.065 3.555 -0.258 1.00 0.00 C ATOM 324 C LEU A 587 -8.133 3.727 -1.334 1.00 0.00 C ATOM 325 O LEU A 587 -7.915 3.394 -2.499 1.00 0.00 O ATOM 326 CB LEU A 587 -6.006 2.557 -0.729 1.00 0.00 C ATOM 327 CG LEU A 587 -4.648 2.671 -0.029 1.00 0.00 C ATOM 328 CD1 LEU A 587 -4.370 1.431 0.809 1.00 0.00 C ATOM 329 CD2 LEU A 587 -3.537 2.888 -1.047 1.00 0.00 C ATOM 0 H LEU A 587 -7.773 2.098 1.073 1.00 0.00 H new ATOM 0 HA LEU A 587 -6.591 4.521 -0.083 1.00 0.00 H new ATOM 0 HB2 LEU A 587 -6.390 1.547 -0.582 1.00 0.00 H new ATOM 0 HB3 LEU A 587 -5.857 2.688 -1.801 1.00 0.00 H new ATOM 0 HG LEU A 587 -4.678 3.534 0.636 1.00 0.00 H new ATOM 0 HD11 LEU A 587 -3.401 1.532 1.298 1.00 0.00 H new ATOM 0 HD12 LEU A 587 -5.148 1.321 1.565 1.00 0.00 H new ATOM 0 HD13 LEU A 587 -4.362 0.551 0.165 1.00 0.00 H new ATOM 0 HD21 LEU A 587 -2.580 2.967 -0.530 1.00 0.00 H new ATOM 0 HD22 LEU A 587 -3.508 2.046 -1.739 1.00 0.00 H new ATOM 0 HD23 LEU A 587 -3.726 3.807 -1.602 1.00 0.00 H new ATOM 341 N TRP A 588 -9.287 4.248 -0.935 1.00 0.00 N ATOM 342 CA TRP A 588 -10.392 4.464 -1.860 1.00 0.00 C ATOM 343 C TRP A 588 -10.576 5.951 -2.147 1.00 0.00 C ATOM 344 O TRP A 588 -10.106 6.802 -1.390 1.00 0.00 O ATOM 345 CB TRP A 588 -11.683 3.874 -1.288 1.00 0.00 C ATOM 346 CG TRP A 588 -12.369 2.936 -2.229 1.00 0.00 C ATOM 347 CD1 TRP A 588 -13.705 2.866 -2.497 1.00 0.00 C ATOM 348 CD2 TRP A 588 -11.745 1.931 -3.028 1.00 0.00 C ATOM 349 NE1 TRP A 588 -13.949 1.878 -3.420 1.00 0.00 N ATOM 350 CE2 TRP A 588 -12.759 1.289 -3.761 1.00 0.00 C ATOM 351 CE3 TRP A 588 -10.425 1.514 -3.193 1.00 0.00 C ATOM 352 CZ2 TRP A 588 -12.489 0.251 -4.648 1.00 0.00 C ATOM 353 CZ3 TRP A 588 -10.158 0.486 -4.071 1.00 0.00 C ATOM 354 CH2 TRP A 588 -11.184 -0.136 -4.791 1.00 0.00 C ATOM 0 H TRP A 588 -9.482 4.529 0.026 1.00 0.00 H new ATOM 0 HA TRP A 588 -10.157 3.960 -2.797 1.00 0.00 H new ATOM 0 HB2 TRP A 588 -11.455 3.347 -0.362 1.00 0.00 H new ATOM 0 HB3 TRP A 588 -12.364 4.686 -1.033 1.00 0.00 H new ATOM 0 HD1 TRP A 588 -14.460 3.495 -2.049 1.00 0.00 H new ATOM 0 HE1 TRP A 588 -14.865 1.624 -3.791 1.00 0.00 H new ATOM 0 HE3 TRP A 588 -9.626 1.988 -2.643 1.00 0.00 H new ATOM 0 HZ2 TRP A 588 -13.280 -0.231 -5.203 1.00 0.00 H new ATOM 0 HZ3 TRP A 588 -9.139 0.155 -4.206 1.00 0.00 H new ATOM 0 HH2 TRP A 588 -10.941 -0.937 -5.473 1.00 0.00 H new ATOM 365 N GLY A 589 -11.262 6.258 -3.242 1.00 0.00 N ATOM 366 CA GLY A 589 -11.495 7.643 -3.607 1.00 0.00 C ATOM 367 C GLY A 589 -10.952 7.981 -4.981 1.00 0.00 C ATOM 368 O GLY A 589 -9.858 8.531 -5.105 1.00 0.00 O ATOM 0 H GLY A 589 -11.661 5.573 -3.884 1.00 0.00 H new ATOM 0 HA2 GLY A 589 -12.566 7.846 -3.583 1.00 0.00 H new ATOM 0 HA3 GLY A 589 -11.030 8.294 -2.866 1.00 0.00 H new ATOM 372 N ILE A 590 -11.721 7.652 -6.014 1.00 0.00 N ATOM 373 CA ILE A 590 -11.318 7.924 -7.390 1.00 0.00 C ATOM 374 C ILE A 590 -10.147 7.044 -7.811 1.00 0.00 C ATOM 375 O ILE A 590 -10.282 6.199 -8.695 1.00 0.00 O ATOM 376 CB ILE A 590 -10.931 9.403 -7.584 1.00 0.00 C ATOM 377 CG1 ILE A 590 -12.014 10.316 -7.004 1.00 0.00 C ATOM 378 CG2 ILE A 590 -10.712 9.704 -9.059 1.00 0.00 C ATOM 379 CD1 ILE A 590 -11.543 11.734 -6.763 1.00 0.00 C ATOM 0 H ILE A 590 -12.629 7.196 -5.924 1.00 0.00 H new ATOM 0 HA ILE A 590 -12.180 7.697 -8.017 1.00 0.00 H new ATOM 0 HB ILE A 590 -9.999 9.592 -7.052 1.00 0.00 H new ATOM 0 HG12 ILE A 590 -12.865 10.335 -7.685 1.00 0.00 H new ATOM 0 HG13 ILE A 590 -12.368 9.894 -6.063 1.00 0.00 H new ATOM 0 HG21 ILE A 590 -10.439 10.752 -9.180 1.00 0.00 H new ATOM 0 HG22 ILE A 590 -9.910 9.074 -9.444 1.00 0.00 H new ATOM 0 HG23 ILE A 590 -11.629 9.502 -9.612 1.00 0.00 H new ATOM 0 HD11 ILE A 590 -12.362 12.324 -6.352 1.00 0.00 H new ATOM 0 HD12 ILE A 590 -10.711 11.726 -6.058 1.00 0.00 H new ATOM 0 HD13 ILE A 590 -11.216 12.174 -7.705 1.00 0.00 H new ATOM 391 N ALA A 591 -8.995 7.249 -7.180 1.00 0.00 N ATOM 392 CA ALA A 591 -7.804 6.473 -7.503 1.00 0.00 C ATOM 393 C ALA A 591 -7.566 5.361 -6.487 1.00 0.00 C ATOM 394 O ALA A 591 -6.852 5.547 -5.501 1.00 0.00 O ATOM 395 CB ALA A 591 -6.585 7.378 -7.585 1.00 0.00 C ATOM 0 H ALA A 591 -8.862 7.943 -6.445 1.00 0.00 H new ATOM 0 HA ALA A 591 -7.968 6.009 -8.475 1.00 0.00 H new ATOM 0 HB1 ALA A 591 -5.705 6.782 -7.827 1.00 0.00 H new ATOM 0 HB2 ALA A 591 -6.740 8.128 -8.361 1.00 0.00 H new ATOM 0 HB3 ALA A 591 -6.435 7.874 -6.626 1.00 0.00 H new ATOM 401 N ARG A 592 -8.160 4.202 -6.743 1.00 0.00 N ATOM 402 CA ARG A 592 -8.007 3.048 -5.861 1.00 0.00 C ATOM 403 C ARG A 592 -6.547 2.599 -5.793 1.00 0.00 C ATOM 404 O ARG A 592 -6.154 1.871 -4.882 1.00 0.00 O ATOM 405 CB ARG A 592 -8.879 1.890 -6.344 1.00 0.00 C ATOM 406 CG ARG A 592 -8.914 1.733 -7.857 1.00 0.00 C ATOM 407 CD ARG A 592 -9.186 0.295 -8.264 1.00 0.00 C ATOM 408 NE ARG A 592 -9.532 0.184 -9.679 1.00 0.00 N ATOM 409 CZ ARG A 592 -9.453 -0.947 -10.377 1.00 0.00 C ATOM 410 NH1 ARG A 592 -9.041 -2.067 -9.795 1.00 0.00 N ATOM 411 NH2 ARG A 592 -9.785 -0.958 -11.661 1.00 0.00 N ATOM 0 H ARG A 592 -8.754 4.035 -7.555 1.00 0.00 H new ATOM 0 HA ARG A 592 -8.326 3.346 -4.862 1.00 0.00 H new ATOM 0 HB2 ARG A 592 -8.513 0.964 -5.901 1.00 0.00 H new ATOM 0 HB3 ARG A 592 -9.896 2.038 -5.980 1.00 0.00 H new ATOM 0 HG2 ARG A 592 -9.685 2.381 -8.273 1.00 0.00 H new ATOM 0 HG3 ARG A 592 -7.963 2.057 -8.279 1.00 0.00 H new ATOM 0 HD2 ARG A 592 -8.306 -0.313 -8.057 1.00 0.00 H new ATOM 0 HD3 ARG A 592 -10.000 -0.106 -7.659 1.00 0.00 H new ATOM 0 HE ARG A 592 -9.853 1.023 -10.161 1.00 0.00 H new ATOM 0 HH11 ARG A 592 -8.783 -2.064 -8.808 1.00 0.00 H new ATOM 0 HH12 ARG A 592 -8.982 -2.931 -10.335 1.00 0.00 H new ATOM 0 HH21 ARG A 592 -10.101 -0.100 -12.113 1.00 0.00 H new ATOM 0 HH22 ARG A 592 -9.725 -1.824 -12.196 1.00 0.00 H new ATOM 425 N GLN A 593 -5.755 3.035 -6.773 1.00 0.00 N ATOM 426 CA GLN A 593 -4.333 2.686 -6.854 1.00 0.00 C ATOM 427 C GLN A 593 -3.669 2.645 -5.477 1.00 0.00 C ATOM 428 O GLN A 593 -4.138 3.275 -4.529 1.00 0.00 O ATOM 429 CB GLN A 593 -3.600 3.687 -7.749 1.00 0.00 C ATOM 430 CG GLN A 593 -2.316 3.139 -8.350 1.00 0.00 C ATOM 431 CD GLN A 593 -2.071 3.643 -9.759 1.00 0.00 C ATOM 432 OE1 GLN A 593 -1.889 4.841 -9.980 1.00 0.00 O ATOM 433 NE2 GLN A 593 -2.063 2.728 -10.722 1.00 0.00 N ATOM 0 H GLN A 593 -6.077 3.637 -7.530 1.00 0.00 H new ATOM 0 HA GLN A 593 -4.268 1.686 -7.282 1.00 0.00 H new ATOM 0 HB2 GLN A 593 -4.265 3.996 -8.555 1.00 0.00 H new ATOM 0 HB3 GLN A 593 -3.367 4.579 -7.168 1.00 0.00 H new ATOM 0 HG2 GLN A 593 -1.474 3.419 -7.716 1.00 0.00 H new ATOM 0 HG3 GLN A 593 -2.360 2.050 -8.360 1.00 0.00 H new ATOM 0 HE21 GLN A 593 -2.218 1.746 -10.494 1.00 0.00 H new ATOM 0 HE22 GLN A 593 -1.902 3.007 -11.690 1.00 0.00 H new ATOM 442 N GLY A 594 -2.573 1.896 -5.380 1.00 0.00 N ATOM 443 CA GLY A 594 -1.853 1.781 -4.124 1.00 0.00 C ATOM 444 C GLY A 594 -0.530 1.054 -4.279 1.00 0.00 C ATOM 445 O GLY A 594 -0.134 0.698 -5.388 1.00 0.00 O ATOM 0 H GLY A 594 -2.170 1.365 -6.152 1.00 0.00 H new ATOM 0 HA2 GLY A 594 -1.672 2.777 -3.720 1.00 0.00 H new ATOM 0 HA3 GLY A 594 -2.473 1.251 -3.400 1.00 0.00 H new ATOM 449 N MET A 595 0.149 0.835 -3.160 1.00 0.00 N ATOM 450 CA MET A 595 1.435 0.146 -3.161 1.00 0.00 C ATOM 451 C MET A 595 1.374 -1.087 -2.264 1.00 0.00 C ATOM 452 O MET A 595 0.701 -1.077 -1.235 1.00 0.00 O ATOM 453 CB MET A 595 2.535 1.089 -2.673 1.00 0.00 C ATOM 454 CG MET A 595 2.867 2.198 -3.659 1.00 0.00 C ATOM 455 SD MET A 595 3.685 1.586 -5.143 1.00 0.00 S ATOM 456 CE MET A 595 4.967 0.566 -4.421 1.00 0.00 C ATOM 0 H MET A 595 -0.171 1.126 -2.236 1.00 0.00 H new ATOM 0 HA MET A 595 1.662 -0.169 -4.179 1.00 0.00 H new ATOM 0 HB2 MET A 595 2.227 1.535 -1.727 1.00 0.00 H new ATOM 0 HB3 MET A 595 3.437 0.510 -2.473 1.00 0.00 H new ATOM 0 HG2 MET A 595 1.950 2.714 -3.941 1.00 0.00 H new ATOM 0 HG3 MET A 595 3.509 2.932 -3.172 1.00 0.00 H new ATOM 0 HE1 MET A 595 5.734 0.362 -5.169 1.00 0.00 H new ATOM 0 HE2 MET A 595 5.415 1.088 -3.576 1.00 0.00 H new ATOM 0 HE3 MET A 595 4.534 -0.374 -4.079 1.00 0.00 H new ATOM 466 N ARG A 596 2.068 -2.151 -2.655 1.00 0.00 N ATOM 467 CA ARG A 596 2.067 -3.377 -1.869 1.00 0.00 C ATOM 468 C ARG A 596 3.409 -4.099 -1.957 1.00 0.00 C ATOM 469 O ARG A 596 4.030 -4.151 -3.018 1.00 0.00 O ATOM 470 CB ARG A 596 0.939 -4.299 -2.341 1.00 0.00 C ATOM 471 CG ARG A 596 1.000 -5.711 -1.775 1.00 0.00 C ATOM 472 CD ARG A 596 0.462 -6.724 -2.771 1.00 0.00 C ATOM 473 NE ARG A 596 0.791 -8.096 -2.390 1.00 0.00 N ATOM 474 CZ ARG A 596 0.125 -9.165 -2.819 1.00 0.00 C ATOM 475 NH1 ARG A 596 -0.903 -9.030 -3.649 1.00 0.00 N ATOM 476 NH2 ARG A 596 0.490 -10.377 -2.421 1.00 0.00 N ATOM 0 H ARG A 596 2.633 -2.189 -3.503 1.00 0.00 H new ATOM 0 HA ARG A 596 1.902 -3.108 -0.826 1.00 0.00 H new ATOM 0 HB2 ARG A 596 -0.017 -3.852 -2.067 1.00 0.00 H new ATOM 0 HB3 ARG A 596 0.964 -4.356 -3.429 1.00 0.00 H new ATOM 0 HG2 ARG A 596 2.030 -5.959 -1.520 1.00 0.00 H new ATOM 0 HG3 ARG A 596 0.422 -5.761 -0.852 1.00 0.00 H new ATOM 0 HD2 ARG A 596 -0.620 -6.619 -2.846 1.00 0.00 H new ATOM 0 HD3 ARG A 596 0.872 -6.514 -3.759 1.00 0.00 H new ATOM 0 HE ARG A 596 1.578 -8.243 -1.758 1.00 0.00 H new ATOM 0 HH11 ARG A 596 -1.187 -8.102 -3.962 1.00 0.00 H new ATOM 0 HH12 ARG A 596 -1.408 -9.855 -3.973 1.00 0.00 H new ATOM 0 HH21 ARG A 596 1.281 -10.489 -1.786 1.00 0.00 H new ATOM 0 HH22 ARG A 596 -0.020 -11.197 -2.750 1.00 0.00 H new ATOM 490 N CYS A 597 3.838 -4.667 -0.834 1.00 0.00 N ATOM 491 CA CYS A 597 5.094 -5.404 -0.782 1.00 0.00 C ATOM 492 C CYS A 597 4.924 -6.787 -1.405 1.00 0.00 C ATOM 493 O CYS A 597 3.870 -7.410 -1.274 1.00 0.00 O ATOM 494 CB CYS A 597 5.570 -5.535 0.668 1.00 0.00 C ATOM 495 SG CYS A 597 7.111 -6.462 0.863 1.00 0.00 S ATOM 0 H CYS A 597 3.334 -4.630 0.052 1.00 0.00 H new ATOM 0 HA CYS A 597 5.844 -4.854 -1.351 1.00 0.00 H new ATOM 0 HB2 CYS A 597 5.704 -4.537 1.086 1.00 0.00 H new ATOM 0 HB3 CYS A 597 4.790 -6.023 1.252 1.00 0.00 H new ATOM 500 N THR A 598 5.963 -7.263 -2.082 1.00 0.00 N ATOM 501 CA THR A 598 5.922 -8.573 -2.724 1.00 0.00 C ATOM 502 C THR A 598 6.610 -9.620 -1.860 1.00 0.00 C ATOM 503 O THR A 598 7.192 -10.578 -2.369 1.00 0.00 O ATOM 504 CB THR A 598 6.589 -8.514 -4.099 1.00 0.00 C ATOM 505 OG1 THR A 598 7.999 -8.484 -3.970 1.00 0.00 O ATOM 506 CG2 THR A 598 6.177 -7.311 -4.917 1.00 0.00 C ATOM 0 H THR A 598 6.844 -6.762 -2.201 1.00 0.00 H new ATOM 0 HA THR A 598 4.877 -8.856 -2.848 1.00 0.00 H new ATOM 0 HB THR A 598 6.257 -9.413 -4.618 1.00 0.00 H new ATOM 0 HG1 THR A 598 8.411 -8.609 -4.851 1.00 0.00 H new ATOM 0 HG21 THR A 598 6.688 -7.333 -5.880 1.00 0.00 H new ATOM 0 HG22 THR A 598 5.099 -7.332 -5.078 1.00 0.00 H new ATOM 0 HG23 THR A 598 6.447 -6.399 -4.384 1.00 0.00 H new ATOM 514 N GLU A 599 6.546 -9.428 -0.549 1.00 0.00 N ATOM 515 CA GLU A 599 7.169 -10.353 0.390 1.00 0.00 C ATOM 516 C GLU A 599 6.285 -10.578 1.614 1.00 0.00 C ATOM 517 O GLU A 599 6.177 -11.698 2.114 1.00 0.00 O ATOM 518 CB GLU A 599 8.537 -9.826 0.831 1.00 0.00 C ATOM 519 CG GLU A 599 9.285 -9.078 -0.262 1.00 0.00 C ATOM 520 CD GLU A 599 10.791 -9.162 -0.104 1.00 0.00 C ATOM 521 OE1 GLU A 599 11.253 -9.697 0.926 1.00 0.00 O ATOM 522 OE2 GLU A 599 11.509 -8.694 -1.012 1.00 0.00 O ATOM 0 H GLU A 599 6.069 -8.640 -0.111 1.00 0.00 H new ATOM 0 HA GLU A 599 7.298 -11.307 -0.121 1.00 0.00 H new ATOM 0 HB2 GLU A 599 8.403 -9.163 1.686 1.00 0.00 H new ATOM 0 HB3 GLU A 599 9.147 -10.663 1.169 1.00 0.00 H new ATOM 0 HG2 GLU A 599 9.003 -9.484 -1.233 1.00 0.00 H new ATOM 0 HG3 GLU A 599 8.981 -8.031 -0.254 1.00 0.00 H new ATOM 529 N CYS A 600 5.658 -9.509 2.097 1.00 0.00 N ATOM 530 CA CYS A 600 4.791 -9.600 3.266 1.00 0.00 C ATOM 531 C CYS A 600 3.328 -9.383 2.889 1.00 0.00 C ATOM 532 O CYS A 600 2.426 -9.686 3.671 1.00 0.00 O ATOM 533 CB CYS A 600 5.213 -8.575 4.320 1.00 0.00 C ATOM 534 SG CYS A 600 7.001 -8.462 4.568 1.00 0.00 S ATOM 0 H CYS A 600 5.734 -8.573 1.698 1.00 0.00 H new ATOM 0 HA CYS A 600 4.892 -10.604 3.679 1.00 0.00 H new ATOM 0 HB2 CYS A 600 4.835 -7.595 4.030 1.00 0.00 H new ATOM 0 HB3 CYS A 600 4.741 -8.830 5.269 1.00 0.00 H new ATOM 539 N GLY A 601 3.096 -8.853 1.691 1.00 0.00 N ATOM 540 CA GLY A 601 1.738 -8.603 1.247 1.00 0.00 C ATOM 541 C GLY A 601 1.196 -7.274 1.740 1.00 0.00 C ATOM 542 O GLY A 601 0.084 -6.880 1.387 1.00 0.00 O ATOM 0 H GLY A 601 3.822 -8.593 1.023 1.00 0.00 H new ATOM 0 HA2 GLY A 601 1.707 -8.622 0.158 1.00 0.00 H new ATOM 0 HA3 GLY A 601 1.091 -9.407 1.598 1.00 0.00 H new ATOM 546 N VAL A 602 1.983 -6.578 2.559 1.00 0.00 N ATOM 547 CA VAL A 602 1.575 -5.287 3.099 1.00 0.00 C ATOM 548 C VAL A 602 1.185 -4.325 1.981 1.00 0.00 C ATOM 549 O VAL A 602 1.803 -4.315 0.918 1.00 0.00 O ATOM 550 CB VAL A 602 2.703 -4.653 3.942 1.00 0.00 C ATOM 551 CG1 VAL A 602 3.948 -4.424 3.098 1.00 0.00 C ATOM 552 CG2 VAL A 602 2.234 -3.352 4.579 1.00 0.00 C ATOM 0 H VAL A 602 2.906 -6.888 2.862 1.00 0.00 H new ATOM 0 HA VAL A 602 0.710 -5.465 3.738 1.00 0.00 H new ATOM 0 HB VAL A 602 2.961 -5.349 4.741 1.00 0.00 H new ATOM 0 HG11 VAL A 602 4.728 -3.977 3.714 1.00 0.00 H new ATOM 0 HG12 VAL A 602 4.300 -5.377 2.702 1.00 0.00 H new ATOM 0 HG13 VAL A 602 3.709 -3.754 2.272 1.00 0.00 H new ATOM 0 HG21 VAL A 602 3.044 -2.923 5.168 1.00 0.00 H new ATOM 0 HG22 VAL A 602 1.941 -2.650 3.799 1.00 0.00 H new ATOM 0 HG23 VAL A 602 1.380 -3.551 5.227 1.00 0.00 H new ATOM 562 N LYS A 603 0.158 -3.519 2.227 1.00 0.00 N ATOM 563 CA LYS A 603 -0.308 -2.556 1.237 1.00 0.00 C ATOM 564 C LYS A 603 -0.387 -1.157 1.838 1.00 0.00 C ATOM 565 O LYS A 603 -0.805 -0.985 2.984 1.00 0.00 O ATOM 566 CB LYS A 603 -1.676 -2.962 0.692 1.00 0.00 C ATOM 567 CG LYS A 603 -1.818 -4.456 0.462 1.00 0.00 C ATOM 568 CD LYS A 603 -2.217 -4.770 -0.969 1.00 0.00 C ATOM 569 CE LYS A 603 -3.383 -5.746 -1.024 1.00 0.00 C ATOM 570 NZ LYS A 603 -4.537 -5.277 -0.209 1.00 0.00 N ATOM 0 H LYS A 603 -0.367 -3.513 3.102 1.00 0.00 H new ATOM 0 HA LYS A 603 0.410 -2.546 0.417 1.00 0.00 H new ATOM 0 HB2 LYS A 603 -2.447 -2.635 1.389 1.00 0.00 H new ATOM 0 HB3 LYS A 603 -1.853 -2.439 -0.248 1.00 0.00 H new ATOM 0 HG2 LYS A 603 -0.875 -4.951 0.693 1.00 0.00 H new ATOM 0 HG3 LYS A 603 -2.566 -4.860 1.145 1.00 0.00 H new ATOM 0 HD2 LYS A 603 -2.489 -3.848 -1.482 1.00 0.00 H new ATOM 0 HD3 LYS A 603 -1.364 -5.191 -1.501 1.00 0.00 H new ATOM 0 HE2 LYS A 603 -3.699 -5.877 -2.059 1.00 0.00 H new ATOM 0 HE3 LYS A 603 -3.057 -6.722 -0.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 603 -5.298 -5.985 -0.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 603 -4.234 -5.144 0.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 603 -4.886 -4.374 -0.589 1.00 0.00 H new ATOM 584 N CYS A 604 0.022 -0.163 1.061 1.00 0.00 N ATOM 585 CA CYS A 604 0.005 1.223 1.519 1.00 0.00 C ATOM 586 C CYS A 604 -0.239 2.183 0.359 1.00 0.00 C ATOM 587 O CYS A 604 -0.345 1.766 -0.794 1.00 0.00 O ATOM 588 CB CYS A 604 1.320 1.570 2.217 1.00 0.00 C ATOM 589 SG CYS A 604 2.782 0.833 1.452 1.00 0.00 S ATOM 0 H CYS A 604 0.370 -0.289 0.110 1.00 0.00 H new ATOM 0 HA CYS A 604 -0.814 1.330 2.230 1.00 0.00 H new ATOM 0 HB2 CYS A 604 1.437 2.654 2.229 1.00 0.00 H new ATOM 0 HB3 CYS A 604 1.264 1.244 3.256 1.00 0.00 H new ATOM 0 HG CYS A 604 2.943 -0.377 1.900 1.00 0.00 H new ATOM 595 N HIS A 605 -0.316 3.472 0.673 1.00 0.00 N ATOM 596 CA HIS A 605 -0.532 4.495 -0.340 1.00 0.00 C ATOM 597 C HIS A 605 0.741 4.714 -1.155 1.00 0.00 C ATOM 598 O HIS A 605 1.774 4.103 -0.881 1.00 0.00 O ATOM 599 CB HIS A 605 -0.976 5.806 0.318 1.00 0.00 C ATOM 600 CG HIS A 605 -2.396 5.782 0.802 1.00 0.00 C ATOM 601 ND1 HIS A 605 -2.742 5.611 2.126 1.00 0.00 N ATOM 602 CD2 HIS A 605 -3.564 5.910 0.127 1.00 0.00 C ATOM 603 CE1 HIS A 605 -4.057 5.630 2.245 1.00 0.00 C ATOM 604 NE2 HIS A 605 -4.579 5.811 1.048 1.00 0.00 N ATOM 0 H HIS A 605 -0.232 3.832 1.624 1.00 0.00 H new ATOM 0 HA HIS A 605 -1.320 4.158 -1.013 1.00 0.00 H new ATOM 0 HB2 HIS A 605 -0.317 6.022 1.159 1.00 0.00 H new ATOM 0 HB3 HIS A 605 -0.858 6.620 -0.397 1.00 0.00 H new ATOM 0 HD2 HIS A 605 -3.676 6.062 -0.936 1.00 0.00 H new ATOM 0 HE1 HIS A 605 -4.610 5.517 3.166 1.00 0.00 H new ATOM 0 HE2 HIS A 605 -5.576 5.868 0.839 1.00 0.00 H new ATOM 612 N GLU A 606 0.660 5.578 -2.161 1.00 0.00 N ATOM 613 CA GLU A 606 1.808 5.861 -3.019 1.00 0.00 C ATOM 614 C GLU A 606 2.938 6.531 -2.238 1.00 0.00 C ATOM 615 O GLU A 606 4.115 6.303 -2.520 1.00 0.00 O ATOM 616 CB GLU A 606 1.384 6.750 -4.191 1.00 0.00 C ATOM 617 CG GLU A 606 1.476 6.057 -5.542 1.00 0.00 C ATOM 618 CD GLU A 606 2.193 6.897 -6.581 1.00 0.00 C ATOM 619 OE1 GLU A 606 1.589 7.868 -7.081 1.00 0.00 O ATOM 620 OE2 GLU A 606 3.362 6.584 -6.895 1.00 0.00 O ATOM 0 H GLU A 606 -0.186 6.094 -2.403 1.00 0.00 H new ATOM 0 HA GLU A 606 2.180 4.911 -3.402 1.00 0.00 H new ATOM 0 HB2 GLU A 606 0.359 7.083 -4.032 1.00 0.00 H new ATOM 0 HB3 GLU A 606 2.010 7.642 -4.206 1.00 0.00 H new ATOM 0 HG2 GLU A 606 1.998 5.108 -5.424 1.00 0.00 H new ATOM 0 HG3 GLU A 606 0.472 5.826 -5.897 1.00 0.00 H new ATOM 627 N LYS A 607 2.578 7.361 -1.266 1.00 0.00 N ATOM 628 CA LYS A 607 3.569 8.065 -0.456 1.00 0.00 C ATOM 629 C LYS A 607 3.942 7.260 0.785 1.00 0.00 C ATOM 630 O LYS A 607 5.116 7.160 1.149 1.00 0.00 O ATOM 631 CB LYS A 607 3.038 9.439 -0.039 1.00 0.00 C ATOM 632 CG LYS A 607 2.225 10.137 -1.118 1.00 0.00 C ATOM 633 CD LYS A 607 3.116 10.680 -2.223 1.00 0.00 C ATOM 634 CE LYS A 607 2.444 10.577 -3.582 1.00 0.00 C ATOM 635 NZ LYS A 607 1.027 11.030 -3.539 1.00 0.00 N ATOM 0 H LYS A 607 1.609 7.564 -1.019 1.00 0.00 H new ATOM 0 HA LYS A 607 4.464 8.194 -1.065 1.00 0.00 H new ATOM 0 HB2 LYS A 607 2.420 9.324 0.851 1.00 0.00 H new ATOM 0 HB3 LYS A 607 3.879 10.075 0.237 1.00 0.00 H new ATOM 0 HG2 LYS A 607 1.504 9.438 -1.541 1.00 0.00 H new ATOM 0 HG3 LYS A 607 1.655 10.953 -0.675 1.00 0.00 H new ATOM 0 HD2 LYS A 607 3.361 11.722 -2.015 1.00 0.00 H new ATOM 0 HD3 LYS A 607 4.056 10.128 -2.238 1.00 0.00 H new ATOM 0 HE2 LYS A 607 2.995 11.178 -4.305 1.00 0.00 H new ATOM 0 HE3 LYS A 607 2.484 9.544 -3.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 607 0.730 11.332 -4.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 607 0.422 10.247 -3.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 607 0.938 11.828 -2.878 1.00 0.00 H new ATOM 649 N CYS A 608 2.933 6.696 1.436 1.00 0.00 N ATOM 650 CA CYS A 608 3.146 5.908 2.645 1.00 0.00 C ATOM 651 C CYS A 608 4.135 4.768 2.408 1.00 0.00 C ATOM 652 O CYS A 608 4.746 4.265 3.351 1.00 0.00 O ATOM 653 CB CYS A 608 1.816 5.352 3.153 1.00 0.00 C ATOM 654 SG CYS A 608 0.784 6.580 3.986 1.00 0.00 S ATOM 0 H CYS A 608 1.957 6.769 1.147 1.00 0.00 H new ATOM 0 HA CYS A 608 3.573 6.568 3.400 1.00 0.00 H new ATOM 0 HB2 CYS A 608 1.262 4.935 2.312 1.00 0.00 H new ATOM 0 HB3 CYS A 608 2.015 4.531 3.842 1.00 0.00 H new ATOM 659 N GLN A 609 4.296 4.364 1.151 1.00 0.00 N ATOM 660 CA GLN A 609 5.219 3.284 0.814 1.00 0.00 C ATOM 661 C GLN A 609 6.622 3.596 1.324 1.00 0.00 C ATOM 662 O GLN A 609 7.358 2.701 1.740 1.00 0.00 O ATOM 663 CB GLN A 609 5.243 3.050 -0.702 1.00 0.00 C ATOM 664 CG GLN A 609 6.026 4.099 -1.478 1.00 0.00 C ATOM 665 CD GLN A 609 6.157 3.757 -2.950 1.00 0.00 C ATOM 666 OE1 GLN A 609 6.998 2.946 -3.337 1.00 0.00 O ATOM 667 NE2 GLN A 609 5.324 4.377 -3.778 1.00 0.00 N ATOM 0 H GLN A 609 3.803 4.765 0.353 1.00 0.00 H new ATOM 0 HA GLN A 609 4.870 2.373 1.301 1.00 0.00 H new ATOM 0 HB2 GLN A 609 5.674 2.069 -0.901 1.00 0.00 H new ATOM 0 HB3 GLN A 609 4.218 3.029 -1.072 1.00 0.00 H new ATOM 0 HG2 GLN A 609 5.532 5.065 -1.376 1.00 0.00 H new ATOM 0 HG3 GLN A 609 7.020 4.201 -1.042 1.00 0.00 H new ATOM 0 HE21 GLN A 609 4.642 5.042 -3.412 1.00 0.00 H new ATOM 0 HE22 GLN A 609 5.366 4.188 -4.779 1.00 0.00 H new ATOM 676 N ASP A 610 6.982 4.874 1.295 1.00 0.00 N ATOM 677 CA ASP A 610 8.291 5.312 1.760 1.00 0.00 C ATOM 678 C ASP A 610 8.258 5.594 3.259 1.00 0.00 C ATOM 679 O ASP A 610 9.249 5.398 3.961 1.00 0.00 O ATOM 680 CB ASP A 610 8.737 6.562 0.999 1.00 0.00 C ATOM 681 CG ASP A 610 10.187 6.489 0.565 1.00 0.00 C ATOM 682 OD1 ASP A 610 10.974 5.792 1.238 1.00 0.00 O ATOM 683 OD2 ASP A 610 10.538 7.131 -0.448 1.00 0.00 O ATOM 0 H ASP A 610 6.384 5.626 0.953 1.00 0.00 H new ATOM 0 HA ASP A 610 9.008 4.513 1.571 1.00 0.00 H new ATOM 0 HB2 ASP A 610 8.104 6.694 0.121 1.00 0.00 H new ATOM 0 HB3 ASP A 610 8.594 7.439 1.631 1.00 0.00 H new ATOM 688 N LEU A 611 7.107 6.055 3.740 1.00 0.00 N ATOM 689 CA LEU A 611 6.940 6.363 5.158 1.00 0.00 C ATOM 690 C LEU A 611 6.864 5.086 5.989 1.00 0.00 C ATOM 691 O LEU A 611 7.293 5.059 7.143 1.00 0.00 O ATOM 692 CB LEU A 611 5.678 7.200 5.375 1.00 0.00 C ATOM 693 CG LEU A 611 5.716 8.599 4.761 1.00 0.00 C ATOM 694 CD1 LEU A 611 4.306 9.116 4.524 1.00 0.00 C ATOM 695 CD2 LEU A 611 6.494 9.552 5.657 1.00 0.00 C ATOM 0 H LEU A 611 6.278 6.223 3.171 1.00 0.00 H new ATOM 0 HA LEU A 611 7.809 6.935 5.483 1.00 0.00 H new ATOM 0 HB2 LEU A 611 4.827 6.661 4.960 1.00 0.00 H new ATOM 0 HB3 LEU A 611 5.503 7.295 6.447 1.00 0.00 H new ATOM 0 HG LEU A 611 6.225 8.540 3.799 1.00 0.00 H new ATOM 0 HD11 LEU A 611 4.353 10.113 4.086 1.00 0.00 H new ATOM 0 HD12 LEU A 611 3.782 8.445 3.843 1.00 0.00 H new ATOM 0 HD13 LEU A 611 3.771 9.161 5.472 1.00 0.00 H new ATOM 0 HD21 LEU A 611 6.511 10.544 5.205 1.00 0.00 H new ATOM 0 HD22 LEU A 611 6.014 9.607 6.634 1.00 0.00 H new ATOM 0 HD23 LEU A 611 7.515 9.189 5.775 1.00 0.00 H new ATOM 707 N LEU A 612 6.315 4.031 5.396 1.00 0.00 N ATOM 708 CA LEU A 612 6.180 2.750 6.082 1.00 0.00 C ATOM 709 C LEU A 612 7.539 2.223 6.529 1.00 0.00 C ATOM 710 O LEU A 612 8.544 2.404 5.840 1.00 0.00 O ATOM 711 CB LEU A 612 5.499 1.729 5.169 1.00 0.00 C ATOM 712 CG LEU A 612 4.562 0.747 5.876 1.00 0.00 C ATOM 713 CD1 LEU A 612 3.475 0.268 4.925 1.00 0.00 C ATOM 714 CD2 LEU A 612 5.345 -0.434 6.429 1.00 0.00 C ATOM 0 H LEU A 612 5.956 4.037 4.441 1.00 0.00 H new ATOM 0 HA LEU A 612 5.564 2.905 6.967 1.00 0.00 H new ATOM 0 HB2 LEU A 612 4.931 2.266 4.410 1.00 0.00 H new ATOM 0 HB3 LEU A 612 6.269 1.161 4.648 1.00 0.00 H new ATOM 0 HG LEU A 612 4.087 1.265 6.709 1.00 0.00 H new ATOM 0 HD11 LEU A 612 2.818 -0.429 5.445 1.00 0.00 H new ATOM 0 HD12 LEU A 612 2.894 1.122 4.576 1.00 0.00 H new ATOM 0 HD13 LEU A 612 3.933 -0.232 4.072 1.00 0.00 H new ATOM 0 HD21 LEU A 612 4.662 -1.122 6.928 1.00 0.00 H new ATOM 0 HD22 LEU A 612 5.848 -0.951 5.612 1.00 0.00 H new ATOM 0 HD23 LEU A 612 6.086 -0.076 7.143 1.00 0.00 H new ATOM 726 N ASN A 613 7.563 1.568 7.685 1.00 0.00 N ATOM 727 CA ASN A 613 8.798 1.012 8.225 1.00 0.00 C ATOM 728 C ASN A 613 9.313 -0.121 7.341 1.00 0.00 C ATOM 729 O ASN A 613 8.581 -0.650 6.505 1.00 0.00 O ATOM 730 CB ASN A 613 8.573 0.503 9.651 1.00 0.00 C ATOM 731 CG ASN A 613 9.197 1.409 10.694 1.00 0.00 C ATOM 732 OD1 ASN A 613 9.587 2.538 10.399 1.00 0.00 O ATOM 733 ND2 ASN A 613 9.296 0.915 11.922 1.00 0.00 N ATOM 0 H ASN A 613 6.740 1.409 8.266 1.00 0.00 H new ATOM 0 HA ASN A 613 9.547 1.803 8.245 1.00 0.00 H new ATOM 0 HB2 ASN A 613 7.503 0.420 9.839 1.00 0.00 H new ATOM 0 HB3 ASN A 613 8.992 -0.499 9.747 1.00 0.00 H new ATOM 0 HD21 ASN A 613 9.709 1.477 12.666 1.00 0.00 H new ATOM 0 HD22 ASN A 613 8.959 -0.027 12.121 1.00 0.00 H new ATOM 740 N ALA A 614 10.577 -0.487 7.532 1.00 0.00 N ATOM 741 CA ALA A 614 11.188 -1.557 6.752 1.00 0.00 C ATOM 742 C ALA A 614 11.676 -2.686 7.653 1.00 0.00 C ATOM 743 O ALA A 614 12.234 -2.443 8.723 1.00 0.00 O ATOM 744 CB ALA A 614 12.338 -1.011 5.919 1.00 0.00 C ATOM 0 H ALA A 614 11.197 -0.059 8.219 1.00 0.00 H new ATOM 0 HA ALA A 614 10.429 -1.964 6.084 1.00 0.00 H new ATOM 0 HB1 ALA A 614 12.785 -1.820 5.342 1.00 0.00 H new ATOM 0 HB2 ALA A 614 11.964 -0.245 5.240 1.00 0.00 H new ATOM 0 HB3 ALA A 614 13.090 -0.576 6.578 1.00 0.00 H new ATOM 750 N ASP A 615 11.461 -3.922 7.214 1.00 0.00 N ATOM 751 CA ASP A 615 11.878 -5.089 7.980 1.00 0.00 C ATOM 752 C ASP A 615 11.709 -6.365 7.162 1.00 0.00 C ATOM 753 O ASP A 615 11.292 -7.400 7.683 1.00 0.00 O ATOM 754 CB ASP A 615 11.071 -5.190 9.276 1.00 0.00 C ATOM 755 CG ASP A 615 11.850 -5.859 10.391 1.00 0.00 C ATOM 756 OD1 ASP A 615 12.831 -6.571 10.087 1.00 0.00 O ATOM 757 OD2 ASP A 615 11.481 -5.672 11.569 1.00 0.00 O ATOM 0 H ASP A 615 11.000 -4.140 6.331 1.00 0.00 H new ATOM 0 HA ASP A 615 12.934 -4.973 8.226 1.00 0.00 H new ATOM 0 HB2 ASP A 615 10.772 -4.191 9.594 1.00 0.00 H new ATOM 0 HB3 ASP A 615 10.156 -5.752 9.088 1.00 0.00 H new ATOM 762 N CYS A 616 12.036 -6.285 5.876 1.00 0.00 N ATOM 763 CA CYS A 616 11.921 -7.433 4.984 1.00 0.00 C ATOM 764 C CYS A 616 13.127 -8.357 5.129 1.00 0.00 C ATOM 765 O CYS A 616 13.819 -8.266 6.165 1.00 0.00 O ATOM 766 CB CYS A 616 11.788 -6.966 3.532 1.00 0.00 C ATOM 767 SG CYS A 616 10.302 -7.571 2.697 1.00 0.00 S ATOM 0 H CYS A 616 12.383 -5.437 5.428 1.00 0.00 H new ATOM 0 HA CYS A 616 11.026 -7.990 5.261 1.00 0.00 H new ATOM 0 HB2 CYS A 616 11.786 -5.876 3.511 1.00 0.00 H new ATOM 0 HB3 CYS A 616 12.665 -7.294 2.974 1.00 0.00 H new TER 772 CYS A 616 HETATM 773 ZN ZN A 701 8.007 -7.002 2.998 1.00 0.00 ZN HETATM 774 ZN ZN A 702 -1.314 5.588 3.924 1.00 0.00 ZN