USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 417 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 596 HIS HD1 : A 596 HIS ND1 : A 701 ZNZN :(H bumps) USER MOD Set 1.1: A 550 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 579 SER OG : rot -82:sc= 1.28 USER MOD Single : A 549 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.059) USER MOD Single : A 556 THR OG1 : rot 180:sc= 0.00109 USER MOD Single : A 557 SER OG : rot 129:sc= 0.393 USER MOD Single : A 558 GLN :FLIP amide:sc= -0.0349 F(o=-0.87,f=-0.035) USER MOD Single : A 560 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 563 LYS NZ :NH3+ -159:sc= -0.11 (180deg=-0.565) USER MOD Single : A 568 LYS NZ :NH3+ -178:sc= 1.08 (180deg=0.971) USER MOD Single : A 570 THR OG1 : rot 180:sc= 0 USER MOD Single : A 572 THR OG1 : rot 180:sc= 0 USER MOD Single : A 575 TYR OH : rot 144:sc= 0.238 USER MOD Single : A 585 LYS NZ :NH3+ -163:sc= -0.0283 (180deg=-0.257) USER MOD Single : A 586 ASN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 587 THR OG1 : rot -132:sc= -0.252 USER MOD Single : A 591 ASN : amide:sc= -0.172 K(o=-0.17,f=-1.3!) USER MOD Single : A 593 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 594 TYR OH : rot 180:sc= 0 USER MOD Single : A 597 SER OG : rot 180:sc= 0 USER MOD Single : A 598 THR OG1 : rot 180:sc= -0.15 USER MOD Single : A 600 TYR OH : rot 180:sc= 0 USER MOD Single : A 601 HIS : no HD1:sc= -0.233 X(o=-0.23,f=-0.01) USER MOD Single : A 603 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 548 4.022 10.298 0.839 1.00 3.09 N ATOM 2 CA GLY A 548 5.186 10.082 0.003 1.00 3.16 C ATOM 3 C GLY A 548 6.381 9.590 0.790 1.00 2.99 C ATOM 4 O GLY A 548 7.457 9.376 0.233 1.00 3.20 O ATOM 0 HA2 GLY A 548 4.942 9.356 -0.773 1.00 3.16 H new ATOM 0 HA3 GLY A 548 5.445 11.013 -0.501 1.00 3.16 H new ATOM 8 N LYS A 549 6.196 9.407 2.089 1.00 2.86 N ATOM 9 CA LYS A 549 7.266 8.917 2.941 1.00 2.83 C ATOM 10 C LYS A 549 7.481 7.422 2.759 1.00 2.11 C ATOM 11 O LYS A 549 6.563 6.674 2.412 1.00 1.90 O ATOM 12 CB LYS A 549 7.023 9.276 4.411 1.00 3.31 C ATOM 13 CG LYS A 549 7.189 10.763 4.691 1.00 4.11 C ATOM 14 CD LYS A 549 8.531 11.251 4.165 1.00 4.62 C ATOM 15 CE LYS A 549 8.790 12.714 4.493 1.00 5.30 C ATOM 16 NZ LYS A 549 8.973 12.937 5.951 1.00 5.90 N ATOM 0 H LYS A 549 5.317 9.590 2.574 1.00 2.86 H new ATOM 0 HA LYS A 549 8.184 9.418 2.633 1.00 2.83 H new ATOM 0 HB2 LYS A 549 6.016 8.968 4.694 1.00 3.31 H new ATOM 0 HB3 LYS A 549 7.716 8.714 5.037 1.00 3.31 H new ATOM 0 HG2 LYS A 549 6.381 11.322 4.219 1.00 4.11 H new ATOM 0 HG3 LYS A 549 7.121 10.948 5.763 1.00 4.11 H new ATOM 0 HD2 LYS A 549 9.328 10.640 4.590 1.00 4.62 H new ATOM 0 HD3 LYS A 549 8.566 11.113 3.084 1.00 4.62 H new ATOM 0 HE2 LYS A 549 9.679 13.052 3.961 1.00 5.30 H new ATOM 0 HE3 LYS A 549 7.956 13.318 4.136 1.00 5.30 H new ATOM 0 HZ1 LYS A 549 9.296 13.912 6.115 1.00 5.90 H new ATOM 0 HZ2 LYS A 549 8.069 12.785 6.442 1.00 5.90 H new ATOM 0 HZ3 LYS A 549 9.682 12.271 6.318 1.00 5.90 H new ATOM 30 N TYR A 550 8.714 7.015 2.978 1.00 1.94 N ATOM 31 CA TYR A 550 9.172 5.676 2.665 1.00 1.39 C ATOM 32 C TYR A 550 9.546 4.926 3.930 1.00 1.35 C ATOM 33 O TYR A 550 9.750 5.528 4.987 1.00 1.69 O ATOM 34 CB TYR A 550 10.386 5.749 1.735 1.00 1.47 C ATOM 35 CG TYR A 550 11.621 6.338 2.394 1.00 1.76 C ATOM 36 CD1 TYR A 550 12.589 5.526 2.972 1.00 2.03 C ATOM 37 CD2 TYR A 550 11.820 7.713 2.426 1.00 2.30 C ATOM 38 CE1 TYR A 550 13.715 6.067 3.564 1.00 2.32 C ATOM 39 CE2 TYR A 550 12.941 8.261 3.016 1.00 2.61 C ATOM 40 CZ TYR A 550 13.880 7.401 3.622 1.00 2.43 C ATOM 41 OH TYR A 550 15.001 7.980 4.174 1.00 2.79 O ATOM 0 H TYR A 550 9.436 7.611 3.383 1.00 1.94 H new ATOM 0 HA TYR A 550 8.362 5.141 2.170 1.00 1.39 H new ATOM 0 HB2 TYR A 550 10.619 4.747 1.376 1.00 1.47 H new ATOM 0 HB3 TYR A 550 10.129 6.349 0.862 1.00 1.47 H new ATOM 0 HD1 TYR A 550 12.460 4.454 2.959 1.00 2.03 H new ATOM 0 HD2 TYR A 550 11.083 8.365 1.981 1.00 2.30 H new ATOM 0 HE1 TYR A 550 14.467 5.415 3.983 1.00 2.32 H new ATOM 0 HE2 TYR A 550 13.096 9.330 3.014 1.00 2.61 H new ATOM 0 HH TYR A 550 14.927 8.956 4.117 1.00 2.79 H new ATOM 51 N VAL A 551 9.638 3.614 3.810 1.00 1.06 N ATOM 52 CA VAL A 551 10.085 2.769 4.903 1.00 1.12 C ATOM 53 C VAL A 551 11.374 2.079 4.489 1.00 0.95 C ATOM 54 O VAL A 551 11.491 1.596 3.362 1.00 0.76 O ATOM 55 CB VAL A 551 9.024 1.704 5.273 1.00 1.29 C ATOM 56 CG1 VAL A 551 9.506 0.828 6.425 1.00 1.52 C ATOM 57 CG2 VAL A 551 7.691 2.361 5.612 1.00 1.44 C ATOM 0 H VAL A 551 9.406 3.106 2.956 1.00 1.06 H new ATOM 0 HA VAL A 551 10.247 3.394 5.781 1.00 1.12 H new ATOM 0 HB VAL A 551 8.875 1.063 4.404 1.00 1.29 H new ATOM 0 HG11 VAL A 551 8.742 0.089 6.664 1.00 1.52 H new ATOM 0 HG12 VAL A 551 10.425 0.319 6.135 1.00 1.52 H new ATOM 0 HG13 VAL A 551 9.696 1.450 7.300 1.00 1.52 H new ATOM 0 HG21 VAL A 551 6.962 1.593 5.869 1.00 1.44 H new ATOM 0 HG22 VAL A 551 7.822 3.034 6.459 1.00 1.44 H new ATOM 0 HG23 VAL A 551 7.335 2.926 4.751 1.00 1.44 H new ATOM 67 N VAL A 552 12.353 2.086 5.384 1.00 1.09 N ATOM 68 CA VAL A 552 13.667 1.526 5.096 1.00 1.03 C ATOM 69 C VAL A 552 13.561 0.032 4.817 1.00 1.04 C ATOM 70 O VAL A 552 12.857 -0.688 5.526 1.00 1.24 O ATOM 71 CB VAL A 552 14.643 1.770 6.270 1.00 1.25 C ATOM 72 CG1 VAL A 552 16.016 1.188 5.963 1.00 1.21 C ATOM 73 CG2 VAL A 552 14.748 3.257 6.570 1.00 1.38 C ATOM 0 H VAL A 552 12.261 2.476 6.322 1.00 1.09 H new ATOM 0 HA VAL A 552 14.056 2.028 4.210 1.00 1.03 H new ATOM 0 HB VAL A 552 14.251 1.264 7.152 1.00 1.25 H new ATOM 0 HG11 VAL A 552 16.685 1.372 6.803 1.00 1.21 H new ATOM 0 HG12 VAL A 552 15.927 0.114 5.798 1.00 1.21 H new ATOM 0 HG13 VAL A 552 16.420 1.661 5.068 1.00 1.21 H new ATOM 0 HG21 VAL A 552 15.439 3.413 7.399 1.00 1.38 H new ATOM 0 HG22 VAL A 552 15.116 3.781 5.688 1.00 1.38 H new ATOM 0 HG23 VAL A 552 13.765 3.644 6.839 1.00 1.38 H new ATOM 83 N VAL A 553 14.252 -0.418 3.770 1.00 0.91 N ATOM 84 CA VAL A 553 14.215 -1.816 3.368 1.00 1.01 C ATOM 85 C VAL A 553 14.703 -2.711 4.504 1.00 1.28 C ATOM 86 O VAL A 553 15.832 -2.573 4.978 1.00 1.38 O ATOM 87 CB VAL A 553 15.074 -2.072 2.113 1.00 0.94 C ATOM 88 CG1 VAL A 553 15.048 -3.544 1.726 1.00 1.13 C ATOM 89 CG2 VAL A 553 14.594 -1.215 0.952 1.00 0.77 C ATOM 0 H VAL A 553 14.845 0.171 3.186 1.00 0.91 H new ATOM 0 HA VAL A 553 13.178 -2.055 3.130 1.00 1.01 H new ATOM 0 HB VAL A 553 16.102 -1.798 2.349 1.00 0.94 H new ATOM 0 HG11 VAL A 553 15.661 -3.698 0.838 1.00 1.13 H new ATOM 0 HG12 VAL A 553 15.442 -4.143 2.547 1.00 1.13 H new ATOM 0 HG13 VAL A 553 14.022 -3.847 1.515 1.00 1.13 H new ATOM 0 HG21 VAL A 553 15.213 -1.410 0.076 1.00 0.77 H new ATOM 0 HG22 VAL A 553 13.556 -1.458 0.725 1.00 0.77 H new ATOM 0 HG23 VAL A 553 14.669 -0.162 1.222 1.00 0.77 H new ATOM 99 N PRO A 554 13.838 -3.625 4.948 1.00 1.48 N ATOM 100 CA PRO A 554 14.125 -4.547 6.052 1.00 1.79 C ATOM 101 C PRO A 554 15.365 -5.400 5.810 1.00 1.89 C ATOM 102 O PRO A 554 15.626 -5.845 4.691 1.00 1.85 O ATOM 103 CB PRO A 554 12.884 -5.439 6.108 1.00 1.98 C ATOM 104 CG PRO A 554 11.808 -4.659 5.440 1.00 1.83 C ATOM 105 CD PRO A 554 12.486 -3.808 4.408 1.00 1.49 C ATOM 0 HA PRO A 554 14.329 -4.004 6.975 1.00 1.79 H new ATOM 0 HB2 PRO A 554 13.057 -6.386 5.598 1.00 1.98 H new ATOM 0 HB3 PRO A 554 12.616 -5.676 7.138 1.00 1.98 H new ATOM 0 HG2 PRO A 554 11.076 -5.322 4.978 1.00 1.83 H new ATOM 0 HG3 PRO A 554 11.270 -4.043 6.160 1.00 1.83 H new ATOM 0 HD2 PRO A 554 12.506 -4.298 3.434 1.00 1.49 H new ATOM 0 HD3 PRO A 554 11.975 -2.855 4.275 1.00 1.49 H new ATOM 113 N GLU A 555 16.107 -5.645 6.883 1.00 2.09 N ATOM 114 CA GLU A 555 17.323 -6.449 6.828 1.00 2.26 C ATOM 115 C GLU A 555 16.977 -7.920 6.631 1.00 2.52 C ATOM 116 O GLU A 555 17.828 -8.733 6.280 1.00 2.79 O ATOM 117 CB GLU A 555 18.112 -6.256 8.120 1.00 2.49 C ATOM 118 CG GLU A 555 18.455 -4.800 8.388 1.00 2.97 C ATOM 119 CD GLU A 555 18.661 -4.506 9.857 1.00 3.60 C ATOM 120 OE1 GLU A 555 19.834 -4.404 10.283 1.00 3.96 O ATOM 121 OE2 GLU A 555 17.659 -4.402 10.591 1.00 4.17 O ATOM 0 H GLU A 555 15.884 -5.293 7.814 1.00 2.09 H new ATOM 0 HA GLU A 555 17.931 -6.127 5.983 1.00 2.26 H new ATOM 0 HB2 GLU A 555 17.533 -6.648 8.956 1.00 2.49 H new ATOM 0 HB3 GLU A 555 19.032 -6.838 8.069 1.00 2.49 H new ATOM 0 HG2 GLU A 555 19.360 -4.538 7.840 1.00 2.97 H new ATOM 0 HG3 GLU A 555 17.655 -4.167 8.004 1.00 2.97 H new ATOM 128 N THR A 556 15.715 -8.242 6.857 1.00 2.71 N ATOM 129 CA THR A 556 15.213 -9.588 6.661 1.00 3.11 C ATOM 130 C THR A 556 14.382 -9.676 5.380 1.00 2.98 C ATOM 131 O THR A 556 13.545 -10.565 5.222 1.00 3.43 O ATOM 132 CB THR A 556 14.363 -10.024 7.870 1.00 3.64 C ATOM 133 OG1 THR A 556 13.394 -9.007 8.176 1.00 3.57 O ATOM 134 CG2 THR A 556 15.241 -10.278 9.085 1.00 4.04 C ATOM 0 H THR A 556 15.012 -7.578 7.181 1.00 2.71 H new ATOM 0 HA THR A 556 16.067 -10.259 6.567 1.00 3.11 H new ATOM 0 HB THR A 556 13.850 -10.951 7.614 1.00 3.64 H new ATOM 0 HG1 THR A 556 12.855 -9.289 8.944 1.00 3.57 H new ATOM 0 HG21 THR A 556 14.619 -10.585 9.926 1.00 4.04 H new ATOM 0 HG22 THR A 556 15.958 -11.067 8.857 1.00 4.04 H new ATOM 0 HG23 THR A 556 15.777 -9.365 9.344 1.00 4.04 H new ATOM 142 N SER A 557 14.619 -8.737 4.470 1.00 2.67 N ATOM 143 CA SER A 557 13.900 -8.701 3.207 1.00 2.68 C ATOM 144 C SER A 557 14.398 -9.801 2.268 1.00 2.64 C ATOM 145 O SER A 557 15.566 -10.189 2.311 1.00 2.97 O ATOM 146 CB SER A 557 14.059 -7.328 2.544 1.00 2.59 C ATOM 147 OG SER A 557 13.271 -7.229 1.368 1.00 3.03 O ATOM 0 H SER A 557 15.305 -7.991 4.586 1.00 2.67 H new ATOM 0 HA SER A 557 12.843 -8.875 3.410 1.00 2.68 H new ATOM 0 HB2 SER A 557 13.768 -6.547 3.246 1.00 2.59 H new ATOM 0 HB3 SER A 557 15.107 -7.160 2.297 1.00 2.59 H new ATOM 0 HG SER A 557 12.728 -6.414 1.406 1.00 3.03 H new ATOM 153 N GLN A 558 13.507 -10.289 1.417 1.00 2.76 N ATOM 154 CA GLN A 558 13.837 -11.362 0.494 1.00 2.88 C ATOM 155 C GLN A 558 14.343 -10.781 -0.818 1.00 2.48 C ATOM 156 O GLN A 558 13.562 -10.510 -1.731 1.00 2.89 O ATOM 157 CB GLN A 558 12.607 -12.236 0.242 1.00 3.45 C ATOM 158 CG GLN A 558 11.999 -12.821 1.514 1.00 4.09 C ATOM 159 CD GLN A 558 12.939 -13.744 2.270 1.00 4.62 C ATOM 160 OE1 GLN A 558 13.799 -14.440 1.543 1.00 5.05 O flip ATOM 161 NE2 GLN A 558 12.879 -13.847 3.498 1.00 5.06 N flip ATOM 0 H GLN A 558 12.545 -9.956 1.348 1.00 2.76 H new ATOM 0 HA GLN A 558 14.621 -11.978 0.934 1.00 2.88 H new ATOM 0 HB2 GLN A 558 11.850 -11.644 -0.273 1.00 3.45 H new ATOM 0 HB3 GLN A 558 12.882 -13.051 -0.427 1.00 3.45 H new ATOM 0 HG2 GLN A 558 11.698 -12.005 2.171 1.00 4.09 H new ATOM 0 HG3 GLN A 558 11.094 -13.371 1.254 1.00 4.09 H new ATOM 0 HE21 GLN A 558 12.202 -13.294 4.024 1.00 5.06 H new ATOM 0 HE22 GLN A 558 13.506 -14.486 3.987 1.00 5.06 H new ATOM 170 N ASP A 559 15.654 -10.571 -0.876 1.00 2.20 N ATOM 171 CA ASP A 559 16.323 -10.002 -2.051 1.00 2.05 C ATOM 172 C ASP A 559 15.860 -8.559 -2.283 1.00 1.86 C ATOM 173 O ASP A 559 15.718 -8.103 -3.420 1.00 2.54 O ATOM 174 CB ASP A 559 16.081 -10.871 -3.298 1.00 2.32 C ATOM 175 CG ASP A 559 17.110 -10.640 -4.395 1.00 2.68 C ATOM 176 OD1 ASP A 559 16.745 -10.112 -5.468 1.00 3.23 O ATOM 177 OD2 ASP A 559 18.286 -11.023 -4.196 1.00 3.03 O ATOM 0 H ASP A 559 16.289 -10.790 -0.108 1.00 2.20 H new ATOM 0 HA ASP A 559 17.397 -9.989 -1.863 1.00 2.05 H new ATOM 0 HB2 ASP A 559 16.096 -11.922 -3.010 1.00 2.32 H new ATOM 0 HB3 ASP A 559 15.086 -10.662 -3.691 1.00 2.32 H new ATOM 182 N MET A 560 15.611 -7.857 -1.172 1.00 1.49 N ATOM 183 CA MET A 560 15.219 -6.443 -1.189 1.00 1.29 C ATOM 184 C MET A 560 13.908 -6.221 -1.936 1.00 1.12 C ATOM 185 O MET A 560 13.662 -5.131 -2.463 1.00 1.23 O ATOM 186 CB MET A 560 16.321 -5.564 -1.807 1.00 1.34 C ATOM 187 CG MET A 560 17.577 -5.433 -0.953 1.00 1.59 C ATOM 188 SD MET A 560 18.523 -6.971 -0.807 1.00 2.25 S ATOM 189 CE MET A 560 19.912 -6.407 0.181 1.00 2.61 C ATOM 0 H MET A 560 15.676 -8.254 -0.234 1.00 1.49 H new ATOM 0 HA MET A 560 15.073 -6.151 -0.149 1.00 1.29 H new ATOM 0 HB2 MET A 560 16.598 -5.978 -2.777 1.00 1.34 H new ATOM 0 HB3 MET A 560 15.915 -4.569 -1.989 1.00 1.34 H new ATOM 0 HG2 MET A 560 18.218 -4.662 -1.381 1.00 1.59 H new ATOM 0 HG3 MET A 560 17.294 -5.095 0.044 1.00 1.59 H new ATOM 0 HE1 MET A 560 20.592 -7.239 0.361 1.00 2.61 H new ATOM 0 HE2 MET A 560 20.440 -5.616 -0.351 1.00 2.61 H new ATOM 0 HE3 MET A 560 19.548 -6.023 1.134 1.00 2.61 H new ATOM 199 N ALA A 561 13.063 -7.242 -1.974 1.00 0.94 N ATOM 200 CA ALA A 561 11.811 -7.151 -2.702 1.00 0.77 C ATOM 201 C ALA A 561 10.699 -7.916 -1.997 1.00 0.73 C ATOM 202 O ALA A 561 10.957 -8.843 -1.231 1.00 0.95 O ATOM 203 CB ALA A 561 11.986 -7.679 -4.122 1.00 0.94 C ATOM 0 H ALA A 561 13.223 -8.137 -1.511 1.00 0.94 H new ATOM 0 HA ALA A 561 11.526 -6.100 -2.741 1.00 0.77 H new ATOM 0 HB1 ALA A 561 11.039 -7.605 -4.657 1.00 0.94 H new ATOM 0 HB2 ALA A 561 12.742 -7.088 -4.639 1.00 0.94 H new ATOM 0 HB3 ALA A 561 12.302 -8.722 -4.086 1.00 0.94 H new ATOM 209 N PHE A 562 9.466 -7.501 -2.245 1.00 0.55 N ATOM 210 CA PHE A 562 8.297 -8.256 -1.809 1.00 0.57 C ATOM 211 C PHE A 562 7.231 -8.183 -2.893 1.00 0.47 C ATOM 212 O PHE A 562 7.263 -7.290 -3.739 1.00 0.43 O ATOM 213 CB PHE A 562 7.742 -7.748 -0.466 1.00 0.65 C ATOM 214 CG PHE A 562 7.019 -6.430 -0.522 1.00 0.56 C ATOM 215 CD1 PHE A 562 5.649 -6.388 -0.732 1.00 0.84 C ATOM 216 CD2 PHE A 562 7.699 -5.240 -0.340 1.00 0.85 C ATOM 217 CE1 PHE A 562 4.975 -5.186 -0.760 1.00 0.84 C ATOM 218 CE2 PHE A 562 7.030 -4.032 -0.370 1.00 0.90 C ATOM 219 CZ PHE A 562 5.665 -4.004 -0.579 1.00 0.63 C ATOM 0 H PHE A 562 9.247 -6.641 -2.748 1.00 0.55 H new ATOM 0 HA PHE A 562 8.597 -9.292 -1.649 1.00 0.57 H new ATOM 0 HB2 PHE A 562 7.061 -8.500 -0.066 1.00 0.65 H new ATOM 0 HB3 PHE A 562 8.569 -7.660 0.239 1.00 0.65 H new ATOM 0 HD1 PHE A 562 5.103 -7.309 -0.875 1.00 0.84 H new ATOM 0 HD2 PHE A 562 8.766 -5.255 -0.172 1.00 0.85 H new ATOM 0 HE1 PHE A 562 3.908 -5.169 -0.923 1.00 0.84 H new ATOM 0 HE2 PHE A 562 7.574 -3.110 -0.230 1.00 0.90 H new ATOM 0 HZ PHE A 562 5.139 -3.061 -0.601 1.00 0.63 H new ATOM 229 N LYS A 563 6.292 -9.110 -2.875 1.00 0.54 N ATOM 230 CA LYS A 563 5.282 -9.172 -3.918 1.00 0.52 C ATOM 231 C LYS A 563 3.976 -8.535 -3.444 1.00 0.45 C ATOM 232 O LYS A 563 3.413 -8.949 -2.431 1.00 0.54 O ATOM 233 CB LYS A 563 5.044 -10.626 -4.332 1.00 0.71 C ATOM 234 CG LYS A 563 4.136 -10.781 -5.539 1.00 0.80 C ATOM 235 CD LYS A 563 4.852 -10.408 -6.822 1.00 1.01 C ATOM 236 CE LYS A 563 4.015 -10.751 -8.041 1.00 1.60 C ATOM 237 NZ LYS A 563 3.705 -12.204 -8.113 1.00 2.18 N ATOM 0 H LYS A 563 6.206 -9.827 -2.155 1.00 0.54 H new ATOM 0 HA LYS A 563 5.641 -8.612 -4.782 1.00 0.52 H new ATOM 0 HB2 LYS A 563 6.004 -11.093 -4.550 1.00 0.71 H new ATOM 0 HB3 LYS A 563 4.610 -11.167 -3.491 1.00 0.71 H new ATOM 0 HG2 LYS A 563 3.786 -11.811 -5.603 1.00 0.80 H new ATOM 0 HG3 LYS A 563 3.255 -10.152 -5.416 1.00 0.80 H new ATOM 0 HD2 LYS A 563 5.075 -9.341 -6.820 1.00 1.01 H new ATOM 0 HD3 LYS A 563 5.806 -10.932 -6.874 1.00 1.01 H new ATOM 0 HE2 LYS A 563 3.085 -10.183 -8.014 1.00 1.60 H new ATOM 0 HE3 LYS A 563 4.547 -10.449 -8.943 1.00 1.60 H new ATOM 0 HZ1 LYS A 563 3.459 -12.458 -9.091 1.00 2.18 H new ATOM 0 HZ2 LYS A 563 4.536 -12.752 -7.812 1.00 2.18 H new ATOM 0 HZ3 LYS A 563 2.903 -12.419 -7.487 1.00 2.18 H new ATOM 251 N CYS A 564 3.506 -7.531 -4.172 1.00 0.35 N ATOM 252 CA CYS A 564 2.249 -6.869 -3.846 1.00 0.33 C ATOM 253 C CYS A 564 1.072 -7.736 -4.295 1.00 0.33 C ATOM 254 O CYS A 564 0.876 -7.951 -5.491 1.00 0.36 O ATOM 255 CB CYS A 564 2.209 -5.495 -4.526 1.00 0.34 C ATOM 256 SG CYS A 564 0.739 -4.504 -4.175 1.00 0.41 S ATOM 0 H CYS A 564 3.978 -7.156 -4.995 1.00 0.35 H new ATOM 0 HA CYS A 564 2.174 -6.728 -2.768 1.00 0.33 H new ATOM 0 HB2 CYS A 564 3.090 -4.930 -4.220 1.00 0.34 H new ATOM 0 HB3 CYS A 564 2.281 -5.639 -5.604 1.00 0.34 H new ATOM 261 N PRO A 565 0.268 -8.235 -3.342 1.00 0.35 N ATOM 262 CA PRO A 565 -0.805 -9.199 -3.624 1.00 0.39 C ATOM 263 C PRO A 565 -1.972 -8.601 -4.409 1.00 0.41 C ATOM 264 O PRO A 565 -2.645 -9.305 -5.158 1.00 0.49 O ATOM 265 CB PRO A 565 -1.281 -9.643 -2.232 1.00 0.44 C ATOM 266 CG PRO A 565 -0.262 -9.133 -1.272 1.00 0.63 C ATOM 267 CD PRO A 565 0.351 -7.922 -1.912 1.00 0.39 C ATOM 0 HA PRO A 565 -0.437 -10.012 -4.250 1.00 0.39 H new ATOM 0 HB2 PRO A 565 -2.267 -9.236 -2.008 1.00 0.44 H new ATOM 0 HB3 PRO A 565 -1.363 -10.728 -2.175 1.00 0.44 H new ATOM 0 HG2 PRO A 565 -0.721 -8.878 -0.317 1.00 0.63 H new ATOM 0 HG3 PRO A 565 0.495 -9.891 -1.069 1.00 0.63 H new ATOM 0 HD2 PRO A 565 -0.196 -7.013 -1.664 1.00 0.39 H new ATOM 0 HD3 PRO A 565 1.381 -7.772 -1.590 1.00 0.39 H new ATOM 275 N ILE A 566 -2.207 -7.306 -4.243 1.00 0.42 N ATOM 276 CA ILE A 566 -3.349 -6.652 -4.865 1.00 0.49 C ATOM 277 C ILE A 566 -3.159 -6.505 -6.376 1.00 0.45 C ATOM 278 O ILE A 566 -3.974 -6.974 -7.164 1.00 0.56 O ATOM 279 CB ILE A 566 -3.578 -5.253 -4.248 1.00 0.57 C ATOM 280 CG1 ILE A 566 -3.659 -5.354 -2.721 1.00 0.72 C ATOM 281 CG2 ILE A 566 -4.849 -4.635 -4.812 1.00 0.68 C ATOM 282 CD1 ILE A 566 -3.647 -4.017 -2.012 1.00 0.94 C ATOM 0 H ILE A 566 -1.621 -6.688 -3.682 1.00 0.42 H new ATOM 0 HA ILE A 566 -4.219 -7.283 -4.681 1.00 0.49 H new ATOM 0 HB ILE A 566 -2.736 -4.611 -4.506 1.00 0.57 H new ATOM 0 HG12 ILE A 566 -4.570 -5.888 -2.451 1.00 0.72 H new ATOM 0 HG13 ILE A 566 -2.821 -5.951 -2.362 1.00 0.72 H new ATOM 0 HG21 ILE A 566 -5.001 -3.650 -4.371 1.00 0.68 H new ATOM 0 HG22 ILE A 566 -4.757 -4.538 -5.894 1.00 0.68 H new ATOM 0 HG23 ILE A 566 -5.700 -5.274 -4.576 1.00 0.68 H new ATOM 0 HD11 ILE A 566 -3.707 -4.176 -0.935 1.00 0.94 H new ATOM 0 HD12 ILE A 566 -2.724 -3.487 -2.250 1.00 0.94 H new ATOM 0 HD13 ILE A 566 -4.501 -3.424 -2.340 1.00 0.94 H new ATOM 294 N CYS A 567 -2.064 -5.875 -6.772 1.00 0.40 N ATOM 295 CA CYS A 567 -1.824 -5.558 -8.177 1.00 0.43 C ATOM 296 C CYS A 567 -0.735 -6.437 -8.791 1.00 0.38 C ATOM 297 O CYS A 567 -0.354 -6.251 -9.948 1.00 0.45 O ATOM 298 CB CYS A 567 -1.498 -4.073 -8.320 1.00 0.59 C ATOM 299 SG CYS A 567 -0.033 -3.550 -7.378 1.00 0.70 S ATOM 0 H CYS A 567 -1.323 -5.571 -6.140 1.00 0.40 H new ATOM 0 HA CYS A 567 -2.735 -5.774 -8.735 1.00 0.43 H new ATOM 0 HB2 CYS A 567 -1.341 -3.845 -9.374 1.00 0.59 H new ATOM 0 HB3 CYS A 567 -2.357 -3.488 -7.992 1.00 0.59 H new ATOM 304 N LYS A 568 -0.216 -7.368 -7.989 1.00 0.37 N ATOM 305 CA LYS A 568 0.697 -8.415 -8.467 1.00 0.44 C ATOM 306 C LYS A 568 2.043 -7.846 -8.917 1.00 0.49 C ATOM 307 O LYS A 568 2.710 -8.419 -9.779 1.00 0.62 O ATOM 308 CB LYS A 568 0.059 -9.212 -9.618 1.00 0.55 C ATOM 309 CG LYS A 568 -1.340 -9.740 -9.316 1.00 1.14 C ATOM 310 CD LYS A 568 -1.365 -10.622 -8.076 1.00 1.37 C ATOM 311 CE LYS A 568 -2.764 -11.162 -7.804 1.00 2.17 C ATOM 312 NZ LYS A 568 -3.745 -10.070 -7.558 1.00 2.71 N ATOM 0 H LYS A 568 -0.415 -7.420 -6.990 1.00 0.37 H new ATOM 0 HA LYS A 568 0.880 -9.081 -7.624 1.00 0.44 H new ATOM 0 HB2 LYS A 568 0.012 -8.576 -10.502 1.00 0.55 H new ATOM 0 HB3 LYS A 568 0.707 -10.053 -9.865 1.00 0.55 H new ATOM 0 HG2 LYS A 568 -2.021 -8.901 -9.177 1.00 1.14 H new ATOM 0 HG3 LYS A 568 -1.705 -10.308 -10.172 1.00 1.14 H new ATOM 0 HD2 LYS A 568 -0.672 -11.453 -8.205 1.00 1.37 H new ATOM 0 HD3 LYS A 568 -1.020 -10.050 -7.214 1.00 1.37 H new ATOM 0 HE2 LYS A 568 -3.093 -11.760 -8.653 1.00 2.17 H new ATOM 0 HE3 LYS A 568 -2.735 -11.825 -6.939 1.00 2.17 H new ATOM 0 HZ1 LYS A 568 -4.676 -10.481 -7.344 1.00 2.71 H new ATOM 0 HZ2 LYS A 568 -3.428 -9.493 -6.753 1.00 2.71 H new ATOM 0 HZ3 LYS A 568 -3.818 -9.471 -8.405 1.00 2.71 H new ATOM 326 N GLU A 569 2.457 -6.730 -8.331 1.00 0.48 N ATOM 327 CA GLU A 569 3.724 -6.125 -8.700 1.00 0.61 C ATOM 328 C GLU A 569 4.803 -6.494 -7.687 1.00 0.54 C ATOM 329 O GLU A 569 4.565 -6.475 -6.478 1.00 0.52 O ATOM 330 CB GLU A 569 3.580 -4.603 -8.797 1.00 0.83 C ATOM 331 CG GLU A 569 3.283 -3.944 -7.462 1.00 1.39 C ATOM 332 CD GLU A 569 2.948 -2.472 -7.567 1.00 2.55 C ATOM 333 OE1 GLU A 569 3.519 -1.771 -8.414 1.00 3.15 O ATOM 334 OE2 GLU A 569 2.095 -2.012 -6.769 1.00 3.34 O ATOM 0 H GLU A 569 1.939 -6.232 -7.607 1.00 0.48 H new ATOM 0 HA GLU A 569 4.020 -6.508 -9.677 1.00 0.61 H new ATOM 0 HB2 GLU A 569 4.499 -4.183 -9.206 1.00 0.83 H new ATOM 0 HB3 GLU A 569 2.781 -4.364 -9.499 1.00 0.83 H new ATOM 0 HG2 GLU A 569 2.450 -4.464 -6.989 1.00 1.39 H new ATOM 0 HG3 GLU A 569 4.147 -4.064 -6.808 1.00 1.39 H new ATOM 341 N THR A 570 5.974 -6.857 -8.181 1.00 0.68 N ATOM 342 CA THR A 570 7.116 -7.110 -7.318 1.00 0.68 C ATOM 343 C THR A 570 7.768 -5.787 -6.929 1.00 0.66 C ATOM 344 O THR A 570 8.229 -5.033 -7.788 1.00 0.82 O ATOM 345 CB THR A 570 8.154 -8.017 -8.009 1.00 0.89 C ATOM 346 OG1 THR A 570 7.533 -9.254 -8.381 1.00 1.01 O ATOM 347 CG2 THR A 570 9.353 -8.290 -7.099 1.00 0.95 C ATOM 0 H THR A 570 6.160 -6.983 -9.176 1.00 0.68 H new ATOM 0 HA THR A 570 6.759 -7.624 -6.426 1.00 0.68 H new ATOM 0 HB THR A 570 8.520 -7.503 -8.898 1.00 0.89 H new ATOM 0 HG1 THR A 570 8.191 -9.831 -8.822 1.00 1.01 H new ATOM 0 HG21 THR A 570 10.065 -8.932 -7.618 1.00 0.95 H new ATOM 0 HG22 THR A 570 9.836 -7.348 -6.841 1.00 0.95 H new ATOM 0 HG23 THR A 570 9.014 -8.785 -6.189 1.00 0.95 H new ATOM 355 N VAL A 571 7.795 -5.507 -5.634 1.00 0.55 N ATOM 356 CA VAL A 571 8.285 -4.235 -5.127 1.00 0.60 C ATOM 357 C VAL A 571 9.766 -4.314 -4.795 1.00 0.70 C ATOM 358 O VAL A 571 10.171 -5.069 -3.920 1.00 0.72 O ATOM 359 CB VAL A 571 7.517 -3.812 -3.861 1.00 0.59 C ATOM 360 CG1 VAL A 571 7.825 -2.362 -3.504 1.00 0.73 C ATOM 361 CG2 VAL A 571 6.025 -4.033 -4.047 1.00 0.63 C ATOM 0 H VAL A 571 7.480 -6.152 -4.909 1.00 0.55 H new ATOM 0 HA VAL A 571 8.127 -3.495 -5.912 1.00 0.60 H new ATOM 0 HB VAL A 571 7.846 -4.434 -3.029 1.00 0.59 H new ATOM 0 HG11 VAL A 571 7.273 -2.083 -2.607 1.00 0.73 H new ATOM 0 HG12 VAL A 571 8.894 -2.251 -3.321 1.00 0.73 H new ATOM 0 HG13 VAL A 571 7.529 -1.714 -4.329 1.00 0.73 H new ATOM 0 HG21 VAL A 571 5.497 -3.729 -3.143 1.00 0.63 H new ATOM 0 HG22 VAL A 571 5.672 -3.440 -4.891 1.00 0.63 H new ATOM 0 HG23 VAL A 571 5.835 -5.089 -4.241 1.00 0.63 H new ATOM 371 N THR A 572 10.560 -3.534 -5.499 1.00 0.95 N ATOM 372 CA THR A 572 11.985 -3.451 -5.246 1.00 1.07 C ATOM 373 C THR A 572 12.319 -2.114 -4.594 1.00 1.19 C ATOM 374 O THR A 572 11.546 -1.158 -4.711 1.00 1.59 O ATOM 375 CB THR A 572 12.774 -3.596 -6.558 1.00 1.52 C ATOM 376 OG1 THR A 572 12.254 -2.685 -7.539 1.00 1.89 O ATOM 377 CG2 THR A 572 12.696 -5.020 -7.091 1.00 1.74 C ATOM 0 H THR A 572 10.237 -2.940 -6.262 1.00 0.95 H new ATOM 0 HA THR A 572 12.266 -4.263 -4.575 1.00 1.07 H new ATOM 0 HB THR A 572 13.819 -3.363 -6.355 1.00 1.52 H new ATOM 0 HG1 THR A 572 12.760 -2.779 -8.373 1.00 1.89 H new ATOM 0 HG21 THR A 572 13.263 -5.093 -8.019 1.00 1.74 H new ATOM 0 HG22 THR A 572 13.114 -5.707 -6.356 1.00 1.74 H new ATOM 0 HG23 THR A 572 11.655 -5.281 -7.280 1.00 1.74 H new ATOM 385 N GLY A 573 13.458 -2.035 -3.920 1.00 1.22 N ATOM 386 CA GLY A 573 13.835 -0.794 -3.290 1.00 1.36 C ATOM 387 C GLY A 573 15.254 -0.404 -3.623 1.00 1.72 C ATOM 388 O GLY A 573 16.080 -1.252 -3.966 1.00 2.20 O ATOM 0 H GLY A 573 14.120 -2.802 -3.801 1.00 1.22 H new ATOM 0 HA2 GLY A 573 13.156 -0.003 -3.610 1.00 1.36 H new ATOM 0 HA3 GLY A 573 13.728 -0.888 -2.209 1.00 1.36 H new ATOM 392 N VAL A 574 15.529 0.881 -3.533 1.00 1.77 N ATOM 393 CA VAL A 574 16.820 1.421 -3.921 1.00 2.23 C ATOM 394 C VAL A 574 17.537 1.969 -2.697 1.00 2.02 C ATOM 395 O VAL A 574 16.900 2.408 -1.741 1.00 1.69 O ATOM 396 CB VAL A 574 16.652 2.557 -4.961 1.00 2.72 C ATOM 397 CG1 VAL A 574 17.997 3.018 -5.509 1.00 3.24 C ATOM 398 CG2 VAL A 574 15.733 2.127 -6.097 1.00 2.97 C ATOM 0 H VAL A 574 14.869 1.579 -3.191 1.00 1.77 H new ATOM 0 HA VAL A 574 17.406 0.617 -4.367 1.00 2.23 H new ATOM 0 HB VAL A 574 16.193 3.401 -4.447 1.00 2.72 H new ATOM 0 HG11 VAL A 574 17.840 3.815 -6.235 1.00 3.24 H new ATOM 0 HG12 VAL A 574 18.615 3.389 -4.691 1.00 3.24 H new ATOM 0 HG13 VAL A 574 18.499 2.180 -5.993 1.00 3.24 H new ATOM 0 HG21 VAL A 574 15.633 2.943 -6.813 1.00 2.97 H new ATOM 0 HG22 VAL A 574 16.156 1.256 -6.597 1.00 2.97 H new ATOM 0 HG23 VAL A 574 14.752 1.874 -5.695 1.00 2.97 H new ATOM 408 N TYR A 575 18.858 1.924 -2.718 1.00 2.33 N ATOM 409 CA TYR A 575 19.646 2.526 -1.664 1.00 2.23 C ATOM 410 C TYR A 575 19.774 4.011 -1.940 1.00 2.39 C ATOM 411 O TYR A 575 20.319 4.410 -2.971 1.00 2.82 O ATOM 412 CB TYR A 575 21.030 1.883 -1.595 1.00 2.60 C ATOM 413 CG TYR A 575 21.871 2.358 -0.428 1.00 2.58 C ATOM 414 CD1 TYR A 575 23.048 3.063 -0.645 1.00 2.96 C ATOM 415 CD2 TYR A 575 21.475 2.130 0.886 1.00 2.65 C ATOM 416 CE1 TYR A 575 23.806 3.530 0.411 1.00 3.02 C ATOM 417 CE2 TYR A 575 22.234 2.587 1.949 1.00 2.73 C ATOM 418 CZ TYR A 575 23.436 3.171 1.726 1.00 2.73 C ATOM 419 OH TYR A 575 24.147 3.761 2.762 1.00 2.89 O ATOM 0 H TYR A 575 19.404 1.477 -3.454 1.00 2.33 H new ATOM 0 HA TYR A 575 19.152 2.368 -0.705 1.00 2.23 H new ATOM 0 HB2 TYR A 575 20.914 0.801 -1.530 1.00 2.60 H new ATOM 0 HB3 TYR A 575 21.563 2.091 -2.523 1.00 2.60 H new ATOM 0 HD1 TYR A 575 23.376 3.249 -1.657 1.00 2.96 H new ATOM 0 HD2 TYR A 575 20.561 1.588 1.079 1.00 2.65 H new ATOM 0 HE1 TYR A 575 24.666 4.159 0.234 1.00 3.02 H new ATOM 0 HE2 TYR A 575 21.867 2.478 2.959 1.00 2.73 H new ATOM 0 HH TYR A 575 23.544 3.936 3.514 1.00 2.89 H new ATOM 429 N ASP A 576 19.280 4.822 -1.028 1.00 2.18 N ATOM 430 CA ASP A 576 19.325 6.260 -1.193 1.00 2.47 C ATOM 431 C ASP A 576 20.605 6.790 -0.580 1.00 2.58 C ATOM 432 O ASP A 576 20.758 6.819 0.631 1.00 2.48 O ATOM 433 CB ASP A 576 18.104 6.915 -0.537 1.00 2.55 C ATOM 434 CG ASP A 576 18.108 8.422 -0.678 1.00 2.97 C ATOM 435 OD1 ASP A 576 18.610 9.104 0.236 1.00 3.34 O ATOM 436 OD2 ASP A 576 17.611 8.929 -1.703 1.00 3.31 O ATOM 0 H ASP A 576 18.841 4.509 -0.162 1.00 2.18 H new ATOM 0 HA ASP A 576 19.305 6.502 -2.256 1.00 2.47 H new ATOM 0 HB2 ASP A 576 17.196 6.514 -0.986 1.00 2.55 H new ATOM 0 HB3 ASP A 576 18.079 6.652 0.521 1.00 2.55 H new ATOM 441 N GLU A 577 21.539 7.172 -1.432 1.00 3.04 N ATOM 442 CA GLU A 577 22.848 7.640 -0.990 1.00 3.38 C ATOM 443 C GLU A 577 22.764 8.994 -0.291 1.00 3.38 C ATOM 444 O GLU A 577 23.654 9.358 0.478 1.00 3.60 O ATOM 445 CB GLU A 577 23.794 7.707 -2.184 1.00 4.06 C ATOM 446 CG GLU A 577 24.128 6.338 -2.756 1.00 4.31 C ATOM 447 CD GLU A 577 24.697 6.408 -4.154 1.00 5.14 C ATOM 448 OE1 GLU A 577 23.982 6.059 -5.118 1.00 5.59 O ATOM 449 OE2 GLU A 577 25.861 6.827 -4.294 1.00 5.47 O ATOM 0 H GLU A 577 21.417 7.168 -2.445 1.00 3.04 H new ATOM 0 HA GLU A 577 23.234 6.930 -0.259 1.00 3.38 H new ATOM 0 HB2 GLU A 577 23.343 8.320 -2.964 1.00 4.06 H new ATOM 0 HB3 GLU A 577 24.716 8.203 -1.882 1.00 4.06 H new ATOM 0 HG2 GLU A 577 24.845 5.841 -2.102 1.00 4.31 H new ATOM 0 HG3 GLU A 577 23.227 5.724 -2.766 1.00 4.31 H new ATOM 456 N GLU A 578 21.697 9.732 -0.566 1.00 3.37 N ATOM 457 CA GLU A 578 21.510 11.067 -0.009 1.00 3.52 C ATOM 458 C GLU A 578 21.286 10.991 1.505 1.00 3.20 C ATOM 459 O GLU A 578 21.871 11.758 2.272 1.00 3.42 O ATOM 460 CB GLU A 578 20.327 11.750 -0.705 1.00 3.97 C ATOM 461 CG GLU A 578 20.199 13.235 -0.407 1.00 4.38 C ATOM 462 CD GLU A 578 19.256 13.938 -1.362 1.00 4.75 C ATOM 463 OE1 GLU A 578 18.252 14.516 -0.904 1.00 5.11 O ATOM 464 OE2 GLU A 578 19.518 13.915 -2.586 1.00 5.00 O ATOM 0 H GLU A 578 20.940 9.426 -1.178 1.00 3.37 H new ATOM 0 HA GLU A 578 22.409 11.658 -0.182 1.00 3.52 H new ATOM 0 HB2 GLU A 578 20.427 11.615 -1.782 1.00 3.97 H new ATOM 0 HB3 GLU A 578 19.406 11.250 -0.405 1.00 3.97 H new ATOM 0 HG2 GLU A 578 19.843 13.368 0.614 1.00 4.38 H new ATOM 0 HG3 GLU A 578 21.183 13.700 -0.465 1.00 4.38 H new ATOM 471 N SER A 579 20.444 10.057 1.924 1.00 2.95 N ATOM 472 CA SER A 579 20.199 9.818 3.341 1.00 2.96 C ATOM 473 C SER A 579 21.066 8.668 3.865 1.00 2.69 C ATOM 474 O SER A 579 21.380 8.594 5.054 1.00 3.05 O ATOM 475 CB SER A 579 18.717 9.514 3.566 1.00 3.28 C ATOM 476 OG SER A 579 18.306 8.396 2.796 1.00 3.06 O ATOM 0 H SER A 579 19.916 9.448 1.299 1.00 2.95 H new ATOM 0 HA SER A 579 20.468 10.718 3.894 1.00 2.96 H new ATOM 0 HB2 SER A 579 18.539 9.318 4.623 1.00 3.28 H new ATOM 0 HB3 SER A 579 18.118 10.385 3.298 1.00 3.28 H new ATOM 0 HG SER A 579 18.105 8.685 1.881 1.00 3.06 H new ATOM 482 N GLY A 580 21.480 7.800 2.948 1.00 2.44 N ATOM 483 CA GLY A 580 22.288 6.643 3.299 1.00 2.53 C ATOM 484 C GLY A 580 21.462 5.477 3.822 1.00 2.23 C ATOM 485 O GLY A 580 21.936 4.697 4.646 1.00 2.60 O ATOM 0 H GLY A 580 21.267 7.878 1.954 1.00 2.44 H new ATOM 0 HA2 GLY A 580 22.849 6.319 2.422 1.00 2.53 H new ATOM 0 HA3 GLY A 580 23.018 6.932 4.055 1.00 2.53 H new ATOM 489 N GLU A 581 20.231 5.345 3.333 1.00 1.75 N ATOM 490 CA GLU A 581 19.345 4.261 3.760 1.00 1.60 C ATOM 491 C GLU A 581 18.594 3.671 2.560 1.00 1.23 C ATOM 492 O GLU A 581 18.384 4.350 1.557 1.00 1.22 O ATOM 493 CB GLU A 581 18.350 4.781 4.808 1.00 1.80 C ATOM 494 CG GLU A 581 19.008 5.228 6.110 1.00 2.30 C ATOM 495 CD GLU A 581 18.009 5.662 7.164 1.00 2.67 C ATOM 496 OE1 GLU A 581 17.860 6.883 7.378 1.00 3.19 O ATOM 497 OE2 GLU A 581 17.346 4.789 7.768 1.00 2.99 O ATOM 0 H GLU A 581 19.823 5.974 2.641 1.00 1.75 H new ATOM 0 HA GLU A 581 19.950 3.471 4.205 1.00 1.60 H new ATOM 0 HB2 GLU A 581 17.795 5.619 4.385 1.00 1.80 H new ATOM 0 HB3 GLU A 581 17.625 3.997 5.028 1.00 1.80 H new ATOM 0 HG2 GLU A 581 19.611 4.410 6.505 1.00 2.30 H new ATOM 0 HG3 GLU A 581 19.688 6.054 5.901 1.00 2.30 H new ATOM 504 N TRP A 582 18.218 2.394 2.656 1.00 1.16 N ATOM 505 CA TRP A 582 17.428 1.744 1.608 1.00 0.93 C ATOM 506 C TRP A 582 15.978 2.189 1.711 1.00 0.75 C ATOM 507 O TRP A 582 15.422 2.238 2.805 1.00 0.89 O ATOM 508 CB TRP A 582 17.486 0.217 1.730 1.00 1.06 C ATOM 509 CG TRP A 582 18.832 -0.386 1.477 1.00 1.34 C ATOM 510 CD1 TRP A 582 19.862 -0.492 2.361 1.00 1.59 C ATOM 511 CD2 TRP A 582 19.281 -0.995 0.261 1.00 1.55 C ATOM 512 NE1 TRP A 582 20.932 -1.117 1.767 1.00 1.86 N ATOM 513 CE2 TRP A 582 20.599 -1.436 0.475 1.00 1.87 C ATOM 514 CE3 TRP A 582 18.691 -1.207 -0.989 1.00 1.62 C ATOM 515 CZ2 TRP A 582 21.341 -2.068 -0.516 1.00 2.21 C ATOM 516 CZ3 TRP A 582 19.427 -1.835 -1.974 1.00 2.03 C ATOM 517 CH2 TRP A 582 20.740 -2.263 -1.733 1.00 2.30 C ATOM 0 H TRP A 582 18.447 1.791 3.446 1.00 1.16 H new ATOM 0 HA TRP A 582 17.848 2.034 0.645 1.00 0.93 H new ATOM 0 HB2 TRP A 582 17.160 -0.065 2.731 1.00 1.06 H new ATOM 0 HB3 TRP A 582 16.773 -0.216 1.029 1.00 1.06 H new ATOM 0 HD1 TRP A 582 19.841 -0.137 3.381 1.00 1.59 H new ATOM 0 HE1 TRP A 582 21.828 -1.312 2.214 1.00 1.86 H new ATOM 0 HE3 TRP A 582 17.678 -0.885 -1.180 1.00 1.62 H new ATOM 0 HZ2 TRP A 582 22.354 -2.394 -0.334 1.00 2.21 H new ATOM 0 HZ3 TRP A 582 18.984 -1.999 -2.945 1.00 2.03 H new ATOM 0 HH2 TRP A 582 21.289 -2.756 -2.522 1.00 2.30 H new ATOM 528 N VAL A 583 15.361 2.488 0.580 1.00 0.62 N ATOM 529 CA VAL A 583 14.019 3.066 0.592 1.00 0.59 C ATOM 530 C VAL A 583 12.956 2.162 -0.055 1.00 0.48 C ATOM 531 O VAL A 583 13.150 1.615 -1.145 1.00 0.59 O ATOM 532 CB VAL A 583 13.996 4.445 -0.117 1.00 0.84 C ATOM 533 CG1 VAL A 583 15.004 5.396 0.508 1.00 1.11 C ATOM 534 CG2 VAL A 583 14.254 4.304 -1.611 1.00 0.98 C ATOM 0 H VAL A 583 15.758 2.344 -0.349 1.00 0.62 H new ATOM 0 HA VAL A 583 13.766 3.178 1.646 1.00 0.59 H new ATOM 0 HB VAL A 583 12.999 4.864 0.016 1.00 0.84 H new ATOM 0 HG11 VAL A 583 14.967 6.356 -0.008 1.00 1.11 H new ATOM 0 HG12 VAL A 583 14.763 5.541 1.561 1.00 1.11 H new ATOM 0 HG13 VAL A 583 16.005 4.975 0.419 1.00 1.11 H new ATOM 0 HG21 VAL A 583 14.231 5.288 -2.079 1.00 0.98 H new ATOM 0 HG22 VAL A 583 15.232 3.849 -1.770 1.00 0.98 H new ATOM 0 HG23 VAL A 583 13.484 3.673 -2.055 1.00 0.98 H new ATOM 544 N TRP A 584 11.845 1.987 0.650 1.00 0.50 N ATOM 545 CA TRP A 584 10.611 1.482 0.061 1.00 0.57 C ATOM 546 C TRP A 584 9.561 2.584 0.120 1.00 0.52 C ATOM 547 O TRP A 584 9.000 2.860 1.183 1.00 0.64 O ATOM 548 CB TRP A 584 10.096 0.243 0.809 1.00 0.78 C ATOM 549 CG TRP A 584 10.735 -1.051 0.396 1.00 0.84 C ATOM 550 CD1 TRP A 584 11.634 -1.242 -0.608 1.00 0.62 C ATOM 551 CD2 TRP A 584 10.497 -2.340 0.969 1.00 1.31 C ATOM 552 NE1 TRP A 584 11.978 -2.566 -0.694 1.00 0.74 N ATOM 553 CE2 TRP A 584 11.295 -3.263 0.267 1.00 1.20 C ATOM 554 CE3 TRP A 584 9.693 -2.803 2.017 1.00 1.87 C ATOM 555 CZ2 TRP A 584 11.305 -4.621 0.572 1.00 1.60 C ATOM 556 CZ3 TRP A 584 9.704 -4.150 2.318 1.00 2.29 C ATOM 557 CH2 TRP A 584 10.507 -5.045 1.603 1.00 2.14 C ATOM 0 H TRP A 584 11.774 2.191 1.647 1.00 0.50 H new ATOM 0 HA TRP A 584 10.808 1.190 -0.970 1.00 0.57 H new ATOM 0 HB2 TRP A 584 10.258 0.387 1.877 1.00 0.78 H new ATOM 0 HB3 TRP A 584 9.019 0.165 0.657 1.00 0.78 H new ATOM 0 HD1 TRP A 584 12.021 -0.461 -1.246 1.00 0.62 H new ATOM 0 HE1 TRP A 584 12.635 -2.966 -1.364 1.00 0.74 H new ATOM 0 HE3 TRP A 584 9.075 -2.119 2.580 1.00 1.87 H new ATOM 0 HZ2 TRP A 584 11.919 -5.315 0.017 1.00 1.60 H new ATOM 0 HZ3 TRP A 584 9.082 -4.520 3.120 1.00 2.29 H new ATOM 0 HH2 TRP A 584 10.498 -6.092 1.869 1.00 2.14 H new ATOM 568 N LYS A 585 9.309 3.236 -1.008 1.00 0.51 N ATOM 569 CA LYS A 585 8.430 4.394 -1.020 1.00 0.51 C ATOM 570 C LYS A 585 6.968 4.000 -1.216 1.00 0.45 C ATOM 571 O LYS A 585 6.663 2.979 -1.828 1.00 0.57 O ATOM 572 CB LYS A 585 8.888 5.413 -2.071 1.00 0.73 C ATOM 573 CG LYS A 585 9.036 4.871 -3.488 1.00 1.56 C ATOM 574 CD LYS A 585 7.705 4.807 -4.223 1.00 2.54 C ATOM 575 CE LYS A 585 7.888 4.514 -5.703 1.00 3.48 C ATOM 576 NZ LYS A 585 8.554 5.635 -6.414 1.00 3.95 N ATOM 0 H LYS A 585 9.697 2.985 -1.917 1.00 0.51 H new ATOM 0 HA LYS A 585 8.496 4.868 -0.041 1.00 0.51 H new ATOM 0 HB2 LYS A 585 8.175 6.237 -2.088 1.00 0.73 H new ATOM 0 HB3 LYS A 585 9.846 5.827 -1.757 1.00 0.73 H new ATOM 0 HG2 LYS A 585 9.727 5.503 -4.046 1.00 1.56 H new ATOM 0 HG3 LYS A 585 9.476 3.874 -3.450 1.00 1.56 H new ATOM 0 HD2 LYS A 585 7.080 4.035 -3.775 1.00 2.54 H new ATOM 0 HD3 LYS A 585 7.178 5.754 -4.103 1.00 2.54 H new ATOM 0 HE2 LYS A 585 8.480 3.606 -5.822 1.00 3.48 H new ATOM 0 HE3 LYS A 585 6.916 4.323 -6.158 1.00 3.48 H new ATOM 0 HZ1 LYS A 585 8.406 5.533 -7.438 1.00 3.95 H new ATOM 0 HZ2 LYS A 585 8.150 6.538 -6.094 1.00 3.95 H new ATOM 0 HZ3 LYS A 585 9.573 5.620 -6.209 1.00 3.95 H new ATOM 590 N ASN A 586 6.081 4.825 -0.670 1.00 0.48 N ATOM 591 CA ASN A 586 4.638 4.558 -0.648 1.00 0.51 C ATOM 592 C ASN A 586 4.368 3.181 -0.063 1.00 0.39 C ATOM 593 O ASN A 586 3.520 2.440 -0.556 1.00 0.46 O ATOM 594 CB ASN A 586 3.994 4.653 -2.044 1.00 0.68 C ATOM 595 CG ASN A 586 4.365 5.910 -2.804 1.00 0.92 C ATOM 596 OD1 ASN A 586 4.699 6.939 -2.214 1.00 1.43 O ATOM 597 ND2 ASN A 586 4.290 5.837 -4.126 1.00 1.29 N ATOM 0 H ASN A 586 6.340 5.706 -0.226 1.00 0.48 H new ATOM 0 HA ASN A 586 4.187 5.329 -0.023 1.00 0.51 H new ATOM 0 HB2 ASN A 586 4.291 3.784 -2.631 1.00 0.68 H new ATOM 0 HB3 ASN A 586 2.910 4.611 -1.938 1.00 0.68 H new ATOM 0 HD21 ASN A 586 4.513 6.653 -4.695 1.00 1.29 H new ATOM 0 HD22 ASN A 586 4.009 4.965 -4.573 1.00 1.29 H new ATOM 604 N THR A 587 5.088 2.849 0.993 1.00 0.33 N ATOM 605 CA THR A 587 4.975 1.544 1.611 1.00 0.32 C ATOM 606 C THR A 587 4.541 1.671 3.072 1.00 0.30 C ATOM 607 O THR A 587 4.963 2.585 3.777 1.00 0.40 O ATOM 608 CB THR A 587 6.317 0.792 1.513 1.00 0.48 C ATOM 609 OG1 THR A 587 6.751 0.767 0.148 1.00 0.65 O ATOM 610 CG2 THR A 587 6.192 -0.635 2.027 1.00 0.56 C ATOM 0 H THR A 587 5.761 3.471 1.442 1.00 0.33 H new ATOM 0 HA THR A 587 4.213 0.975 1.078 1.00 0.32 H new ATOM 0 HB THR A 587 7.046 1.316 2.132 1.00 0.48 H new ATOM 0 HG1 THR A 587 7.019 -0.144 -0.093 1.00 0.65 H new ATOM 0 HG21 THR A 587 7.156 -1.137 1.944 1.00 0.56 H new ATOM 0 HG22 THR A 587 5.880 -0.620 3.071 1.00 0.56 H new ATOM 0 HG23 THR A 587 5.451 -1.172 1.435 1.00 0.56 H new ATOM 618 N ILE A 588 3.681 0.763 3.506 1.00 0.29 N ATOM 619 CA ILE A 588 3.183 0.753 4.870 1.00 0.30 C ATOM 620 C ILE A 588 3.149 -0.680 5.394 1.00 0.29 C ATOM 621 O ILE A 588 2.850 -1.611 4.648 1.00 0.32 O ATOM 622 CB ILE A 588 1.769 1.389 4.962 1.00 0.34 C ATOM 623 CG1 ILE A 588 1.279 1.423 6.415 1.00 0.65 C ATOM 624 CG2 ILE A 588 0.778 0.636 4.080 1.00 0.71 C ATOM 625 CD1 ILE A 588 -0.088 2.050 6.581 1.00 0.70 C ATOM 0 H ILE A 588 3.310 0.013 2.922 1.00 0.29 H new ATOM 0 HA ILE A 588 3.857 1.350 5.484 1.00 0.30 H new ATOM 0 HB ILE A 588 1.837 2.415 4.601 1.00 0.34 H new ATOM 0 HG12 ILE A 588 1.252 0.405 6.804 1.00 0.65 H new ATOM 0 HG13 ILE A 588 1.998 1.976 7.019 1.00 0.65 H new ATOM 0 HG21 ILE A 588 -0.205 1.099 4.160 1.00 0.71 H new ATOM 0 HG22 ILE A 588 1.113 0.673 3.043 1.00 0.71 H new ATOM 0 HG23 ILE A 588 0.718 -0.403 4.405 1.00 0.71 H new ATOM 0 HD11 ILE A 588 -0.368 2.039 7.634 1.00 0.70 H new ATOM 0 HD12 ILE A 588 -0.062 3.079 6.223 1.00 0.70 H new ATOM 0 HD13 ILE A 588 -0.820 1.484 6.005 1.00 0.70 H new ATOM 637 N GLU A 589 3.492 -0.863 6.658 1.00 0.32 N ATOM 638 CA GLU A 589 3.446 -2.183 7.262 1.00 0.31 C ATOM 639 C GLU A 589 2.141 -2.341 8.026 1.00 0.34 C ATOM 640 O GLU A 589 1.836 -1.553 8.924 1.00 0.45 O ATOM 641 CB GLU A 589 4.650 -2.397 8.184 1.00 0.42 C ATOM 642 CG GLU A 589 4.871 -3.848 8.607 1.00 0.48 C ATOM 643 CD GLU A 589 4.192 -4.200 9.919 1.00 0.79 C ATOM 644 OE1 GLU A 589 2.983 -4.497 9.914 1.00 1.35 O ATOM 645 OE2 GLU A 589 4.879 -4.202 10.960 1.00 1.25 O ATOM 0 H GLU A 589 3.804 -0.119 7.282 1.00 0.32 H new ATOM 0 HA GLU A 589 3.492 -2.940 6.479 1.00 0.31 H new ATOM 0 HB2 GLU A 589 5.547 -2.038 7.679 1.00 0.42 H new ATOM 0 HB3 GLU A 589 4.521 -1.786 9.078 1.00 0.42 H new ATOM 0 HG2 GLU A 589 4.498 -4.508 7.824 1.00 0.48 H new ATOM 0 HG3 GLU A 589 5.941 -4.034 8.698 1.00 0.48 H new ATOM 652 N VAL A 590 1.365 -3.337 7.633 1.00 0.33 N ATOM 653 CA VAL A 590 0.094 -3.615 8.272 1.00 0.43 C ATOM 654 C VAL A 590 0.020 -5.077 8.704 1.00 0.43 C ATOM 655 O VAL A 590 0.083 -5.987 7.873 1.00 0.44 O ATOM 656 CB VAL A 590 -1.093 -3.301 7.330 1.00 0.55 C ATOM 657 CG1 VAL A 590 -2.422 -3.563 8.025 1.00 0.65 C ATOM 658 CG2 VAL A 590 -1.026 -1.862 6.832 1.00 0.64 C ATOM 0 H VAL A 590 1.597 -3.970 6.868 1.00 0.33 H new ATOM 0 HA VAL A 590 0.024 -2.971 9.149 1.00 0.43 H new ATOM 0 HB VAL A 590 -1.021 -3.965 6.469 1.00 0.55 H new ATOM 0 HG11 VAL A 590 -3.241 -3.335 7.342 1.00 0.65 H new ATOM 0 HG12 VAL A 590 -2.477 -4.611 8.321 1.00 0.65 H new ATOM 0 HG13 VAL A 590 -2.501 -2.931 8.910 1.00 0.65 H new ATOM 0 HG21 VAL A 590 -1.871 -1.666 6.172 1.00 0.64 H new ATOM 0 HG22 VAL A 590 -1.064 -1.181 7.682 1.00 0.64 H new ATOM 0 HG23 VAL A 590 -0.095 -1.709 6.286 1.00 0.64 H new ATOM 668 N ASN A 591 -0.113 -5.281 10.013 1.00 0.51 N ATOM 669 CA ASN A 591 -0.283 -6.612 10.599 1.00 0.58 C ATOM 670 C ASN A 591 0.891 -7.535 10.254 1.00 0.52 C ATOM 671 O ASN A 591 0.714 -8.726 9.983 1.00 0.60 O ATOM 672 CB ASN A 591 -1.613 -7.226 10.143 1.00 0.69 C ATOM 673 CG ASN A 591 -2.045 -8.394 11.016 1.00 1.16 C ATOM 674 OD1 ASN A 591 -1.715 -8.453 12.202 1.00 2.03 O ATOM 675 ND2 ASN A 591 -2.794 -9.323 10.446 1.00 1.55 N ATOM 0 H ASN A 591 -0.106 -4.527 10.700 1.00 0.51 H new ATOM 0 HA ASN A 591 -0.301 -6.502 11.683 1.00 0.58 H new ATOM 0 HB2 ASN A 591 -2.388 -6.459 10.158 1.00 0.69 H new ATOM 0 HB3 ASN A 591 -1.519 -7.563 9.111 1.00 0.69 H new ATOM 0 HD21 ASN A 591 -3.118 -10.122 10.991 1.00 1.55 H new ATOM 0 HD22 ASN A 591 -3.047 -9.241 9.461 1.00 1.55 H new ATOM 682 N GLY A 592 2.093 -6.970 10.259 1.00 0.49 N ATOM 683 CA GLY A 592 3.294 -7.754 10.048 1.00 0.54 C ATOM 684 C GLY A 592 3.638 -7.936 8.582 1.00 0.51 C ATOM 685 O GLY A 592 4.579 -8.663 8.246 1.00 0.62 O ATOM 0 H GLY A 592 2.257 -5.974 10.407 1.00 0.49 H new ATOM 0 HA2 GLY A 592 4.130 -7.270 10.553 1.00 0.54 H new ATOM 0 HA3 GLY A 592 3.167 -8.733 10.509 1.00 0.54 H new ATOM 689 N LYS A 593 2.889 -7.281 7.705 1.00 0.42 N ATOM 690 CA LYS A 593 3.136 -7.387 6.274 1.00 0.46 C ATOM 691 C LYS A 593 3.242 -6.010 5.631 1.00 0.36 C ATOM 692 O LYS A 593 2.481 -5.103 5.954 1.00 0.33 O ATOM 693 CB LYS A 593 2.035 -8.201 5.592 1.00 0.61 C ATOM 694 CG LYS A 593 2.055 -9.679 5.946 1.00 0.82 C ATOM 695 CD LYS A 593 0.957 -10.440 5.223 1.00 1.48 C ATOM 696 CE LYS A 593 1.093 -11.939 5.435 1.00 2.13 C ATOM 697 NZ LYS A 593 -0.009 -12.699 4.787 1.00 2.78 N ATOM 0 H LYS A 593 2.109 -6.674 7.958 1.00 0.42 H new ATOM 0 HA LYS A 593 4.087 -7.903 6.141 1.00 0.46 H new ATOM 0 HB2 LYS A 593 1.066 -7.785 5.866 1.00 0.61 H new ATOM 0 HB3 LYS A 593 2.134 -8.094 4.512 1.00 0.61 H new ATOM 0 HG2 LYS A 593 3.025 -10.103 5.686 1.00 0.82 H new ATOM 0 HG3 LYS A 593 1.933 -9.798 7.023 1.00 0.82 H new ATOM 0 HD2 LYS A 593 -0.017 -10.107 5.582 1.00 1.48 H new ATOM 0 HD3 LYS A 593 0.997 -10.216 4.157 1.00 1.48 H new ATOM 0 HE2 LYS A 593 2.049 -12.276 5.035 1.00 2.13 H new ATOM 0 HE3 LYS A 593 1.101 -12.154 6.504 1.00 2.13 H new ATOM 0 HZ1 LYS A 593 0.124 -13.716 4.957 1.00 2.78 H new ATOM 0 HZ2 LYS A 593 -0.921 -12.397 5.187 1.00 2.78 H new ATOM 0 HZ3 LYS A 593 -0.002 -12.515 3.763 1.00 2.78 H new ATOM 711 N TYR A 594 4.181 -5.872 4.708 1.00 0.43 N ATOM 712 CA TYR A 594 4.403 -4.607 4.026 1.00 0.40 C ATOM 713 C TYR A 594 3.574 -4.536 2.754 1.00 0.39 C ATOM 714 O TYR A 594 3.583 -5.467 1.949 1.00 0.48 O ATOM 715 CB TYR A 594 5.887 -4.431 3.688 1.00 0.53 C ATOM 716 CG TYR A 594 6.763 -4.183 4.895 1.00 0.63 C ATOM 717 CD1 TYR A 594 7.027 -2.890 5.333 1.00 1.35 C ATOM 718 CD2 TYR A 594 7.328 -5.237 5.595 1.00 1.37 C ATOM 719 CE1 TYR A 594 7.828 -2.658 6.433 1.00 1.44 C ATOM 720 CE2 TYR A 594 8.130 -5.012 6.698 1.00 1.45 C ATOM 721 CZ TYR A 594 8.376 -3.720 7.112 1.00 0.92 C ATOM 722 OH TYR A 594 9.177 -3.491 8.207 1.00 1.09 O ATOM 0 H TYR A 594 4.804 -6.624 4.413 1.00 0.43 H new ATOM 0 HA TYR A 594 4.096 -3.803 4.694 1.00 0.40 H new ATOM 0 HB2 TYR A 594 6.241 -5.323 3.171 1.00 0.53 H new ATOM 0 HB3 TYR A 594 5.996 -3.597 2.995 1.00 0.53 H new ATOM 0 HD1 TYR A 594 6.598 -2.052 4.803 1.00 1.35 H new ATOM 0 HD2 TYR A 594 7.139 -6.251 5.274 1.00 1.37 H new ATOM 0 HE1 TYR A 594 8.023 -1.647 6.759 1.00 1.44 H new ATOM 0 HE2 TYR A 594 8.562 -5.845 7.233 1.00 1.45 H new ATOM 0 HH TYR A 594 9.483 -4.347 8.573 1.00 1.09 H new ATOM 732 N PHE A 595 2.849 -3.440 2.597 1.00 0.34 N ATOM 733 CA PHE A 595 2.051 -3.202 1.404 1.00 0.36 C ATOM 734 C PHE A 595 2.254 -1.772 0.929 1.00 0.34 C ATOM 735 O PHE A 595 2.744 -0.929 1.676 1.00 0.37 O ATOM 736 CB PHE A 595 0.557 -3.421 1.689 1.00 0.42 C ATOM 737 CG PHE A 595 0.203 -4.806 2.153 1.00 0.44 C ATOM 738 CD1 PHE A 595 0.362 -5.893 1.307 1.00 1.30 C ATOM 739 CD2 PHE A 595 -0.286 -5.020 3.430 1.00 1.25 C ATOM 740 CE1 PHE A 595 0.039 -7.168 1.730 1.00 1.32 C ATOM 741 CE2 PHE A 595 -0.610 -6.290 3.855 1.00 1.31 C ATOM 742 CZ PHE A 595 -0.453 -7.363 3.010 1.00 0.62 C ATOM 0 H PHE A 595 2.797 -2.693 3.290 1.00 0.34 H new ATOM 0 HA PHE A 595 2.373 -3.905 0.636 1.00 0.36 H new ATOM 0 HB2 PHE A 595 0.237 -2.706 2.447 1.00 0.42 H new ATOM 0 HB3 PHE A 595 -0.008 -3.200 0.783 1.00 0.42 H new ATOM 0 HD1 PHE A 595 0.742 -5.742 0.308 1.00 1.30 H new ATOM 0 HD2 PHE A 595 -0.415 -4.183 4.100 1.00 1.25 H new ATOM 0 HE1 PHE A 595 0.170 -8.009 1.065 1.00 1.32 H new ATOM 0 HE2 PHE A 595 -0.988 -6.443 4.855 1.00 1.31 H new ATOM 0 HZ PHE A 595 -0.713 -8.357 3.344 1.00 0.62 H new ATOM 752 N HIS A 596 1.888 -1.498 -0.312 1.00 0.35 N ATOM 753 CA HIS A 596 1.891 -0.129 -0.800 1.00 0.33 C ATOM 754 C HIS A 596 0.767 0.652 -0.140 1.00 0.31 C ATOM 755 O HIS A 596 -0.385 0.222 -0.148 1.00 0.38 O ATOM 756 CB HIS A 596 1.715 -0.073 -2.319 1.00 0.39 C ATOM 757 CG HIS A 596 2.886 -0.579 -3.099 1.00 0.38 C ATOM 758 ND1 HIS A 596 2.729 -1.439 -4.169 1.00 0.43 N ATOM 759 CD2 HIS A 596 4.198 -0.281 -2.954 1.00 0.50 C ATOM 760 CE1 HIS A 596 3.952 -1.636 -4.639 1.00 0.53 C ATOM 761 NE2 HIS A 596 4.866 -0.957 -3.936 1.00 0.59 N ATOM 0 H HIS A 596 1.588 -2.196 -0.993 1.00 0.35 H new ATOM 0 HA HIS A 596 2.856 0.312 -0.549 1.00 0.33 H new ATOM 0 HB2 HIS A 596 0.834 -0.655 -2.592 1.00 0.39 H new ATOM 0 HB3 HIS A 596 1.518 0.959 -2.611 1.00 0.39 H new ATOM 0 HD2 HIS A 596 4.633 0.366 -2.207 1.00 0.50 H new ATOM 0 HE1 HIS A 596 4.183 -2.267 -5.485 1.00 0.53 H new ATOM 0 HE2 HIS A 596 5.872 -0.946 -4.102 1.00 0.59 H new ATOM 769 N SER A 597 1.112 1.807 0.406 1.00 0.30 N ATOM 770 CA SER A 597 0.149 2.667 1.071 1.00 0.32 C ATOM 771 C SER A 597 -0.861 3.183 0.056 1.00 0.33 C ATOM 772 O SER A 597 -2.020 3.428 0.380 1.00 0.42 O ATOM 773 CB SER A 597 0.872 3.830 1.758 1.00 0.38 C ATOM 774 OG SER A 597 -0.015 4.590 2.560 1.00 1.13 O ATOM 0 H SER A 597 2.064 2.173 0.400 1.00 0.30 H new ATOM 0 HA SER A 597 -0.382 2.097 1.833 1.00 0.32 H new ATOM 0 HB2 SER A 597 1.682 3.442 2.376 1.00 0.38 H new ATOM 0 HB3 SER A 597 1.326 4.474 1.005 1.00 0.38 H new ATOM 0 HG SER A 597 0.476 5.323 2.986 1.00 1.13 H new ATOM 780 N THR A 598 -0.402 3.333 -1.180 1.00 0.31 N ATOM 781 CA THR A 598 -1.264 3.714 -2.280 1.00 0.36 C ATOM 782 C THR A 598 -2.277 2.600 -2.574 1.00 0.38 C ATOM 783 O THR A 598 -3.461 2.849 -2.799 1.00 0.47 O ATOM 784 CB THR A 598 -0.421 3.978 -3.539 1.00 0.45 C ATOM 785 OG1 THR A 598 0.816 4.601 -3.166 1.00 1.40 O ATOM 786 CG2 THR A 598 -1.174 4.869 -4.516 1.00 1.33 C ATOM 0 H THR A 598 0.574 3.194 -1.442 1.00 0.31 H new ATOM 0 HA THR A 598 -1.800 4.621 -2.002 1.00 0.36 H new ATOM 0 HB THR A 598 -0.218 3.026 -4.029 1.00 0.45 H new ATOM 0 HG1 THR A 598 1.353 4.767 -3.968 1.00 1.40 H new ATOM 0 HG21 THR A 598 -0.559 5.042 -5.399 1.00 1.33 H new ATOM 0 HG22 THR A 598 -2.103 4.381 -4.811 1.00 1.33 H new ATOM 0 HG23 THR A 598 -1.400 5.822 -4.039 1.00 1.33 H new ATOM 794 N CYS A 599 -1.781 1.367 -2.550 1.00 0.40 N ATOM 795 CA CYS A 599 -2.582 0.178 -2.830 1.00 0.52 C ATOM 796 C CYS A 599 -3.526 -0.159 -1.675 1.00 0.59 C ATOM 797 O CYS A 599 -4.560 -0.786 -1.880 1.00 0.81 O ATOM 798 CB CYS A 599 -1.682 -1.018 -3.132 1.00 0.65 C ATOM 799 SG CYS A 599 -0.602 -0.785 -4.585 1.00 0.80 S ATOM 0 H CYS A 599 -0.805 1.162 -2.334 1.00 0.40 H new ATOM 0 HA CYS A 599 -3.191 0.400 -3.706 1.00 0.52 H new ATOM 0 HB2 CYS A 599 -1.061 -1.222 -2.260 1.00 0.65 H new ATOM 0 HB3 CYS A 599 -2.305 -1.898 -3.293 1.00 0.65 H new ATOM 804 N TYR A 600 -3.150 0.224 -0.462 1.00 0.72 N ATOM 805 CA TYR A 600 -3.910 -0.134 0.735 1.00 0.76 C ATOM 806 C TYR A 600 -5.366 0.326 0.618 1.00 0.92 C ATOM 807 O TYR A 600 -6.279 -0.359 1.074 1.00 1.32 O ATOM 808 CB TYR A 600 -3.249 0.471 1.983 1.00 1.23 C ATOM 809 CG TYR A 600 -3.950 0.122 3.278 1.00 1.21 C ATOM 810 CD1 TYR A 600 -4.877 0.988 3.848 1.00 1.54 C ATOM 811 CD2 TYR A 600 -3.680 -1.074 3.934 1.00 1.81 C ATOM 812 CE1 TYR A 600 -5.513 0.670 5.034 1.00 1.58 C ATOM 813 CE2 TYR A 600 -4.314 -1.397 5.121 1.00 1.88 C ATOM 814 CZ TYR A 600 -5.228 -0.521 5.665 1.00 1.34 C ATOM 815 OH TYR A 600 -5.865 -0.834 6.845 1.00 1.50 O ATOM 0 H TYR A 600 -2.319 0.786 -0.277 1.00 0.72 H new ATOM 0 HA TYR A 600 -3.909 -1.220 0.831 1.00 0.76 H new ATOM 0 HB2 TYR A 600 -2.216 0.129 2.037 1.00 1.23 H new ATOM 0 HB3 TYR A 600 -3.220 1.556 1.877 1.00 1.23 H new ATOM 0 HD1 TYR A 600 -5.104 1.923 3.357 1.00 1.54 H new ATOM 0 HD2 TYR A 600 -2.964 -1.762 3.510 1.00 1.81 H new ATOM 0 HE1 TYR A 600 -6.231 1.353 5.464 1.00 1.58 H new ATOM 0 HE2 TYR A 600 -4.094 -2.330 5.618 1.00 1.88 H new ATOM 0 HH TYR A 600 -5.555 -1.708 7.162 1.00 1.50 H new ATOM 825 N HIS A 601 -5.582 1.469 -0.018 1.00 1.32 N ATOM 826 CA HIS A 601 -6.931 1.996 -0.214 1.00 2.05 C ATOM 827 C HIS A 601 -7.771 1.048 -1.073 1.00 2.31 C ATOM 828 O HIS A 601 -8.992 0.996 -0.949 1.00 2.87 O ATOM 829 CB HIS A 601 -6.874 3.378 -0.875 1.00 2.65 C ATOM 830 CG HIS A 601 -6.200 4.430 -0.043 1.00 3.21 C ATOM 831 ND1 HIS A 601 -6.192 5.750 -0.429 1.00 3.75 N ATOM 832 CD2 HIS A 601 -5.517 4.310 1.124 1.00 3.78 C ATOM 833 CE1 HIS A 601 -5.510 6.394 0.502 1.00 4.41 C ATOM 834 NE2 HIS A 601 -5.080 5.562 1.461 1.00 4.52 N ATOM 0 H HIS A 601 -4.842 2.052 -0.408 1.00 1.32 H new ATOM 0 HA HIS A 601 -7.400 2.086 0.766 1.00 2.05 H new ATOM 0 HB2 HIS A 601 -6.350 3.292 -1.827 1.00 2.65 H new ATOM 0 HB3 HIS A 601 -7.890 3.703 -1.099 1.00 2.65 H new ATOM 0 HD2 HIS A 601 -5.350 3.400 1.681 1.00 3.78 H new ATOM 0 HE1 HIS A 601 -5.323 7.458 0.491 1.00 4.41 H new ATOM 0 HE2 HIS A 601 -4.532 5.814 2.284 1.00 4.52 H new ATOM 842 N GLU A 602 -7.098 0.296 -1.942 1.00 2.11 N ATOM 843 CA GLU A 602 -7.763 -0.656 -2.830 1.00 2.52 C ATOM 844 C GLU A 602 -8.296 -1.854 -2.045 1.00 2.51 C ATOM 845 O GLU A 602 -9.392 -2.346 -2.304 1.00 3.03 O ATOM 846 CB GLU A 602 -6.764 -1.136 -3.890 1.00 2.62 C ATOM 847 CG GLU A 602 -7.308 -2.178 -4.851 1.00 2.43 C ATOM 848 CD GLU A 602 -8.311 -1.601 -5.827 1.00 3.14 C ATOM 849 OE1 GLU A 602 -9.528 -1.719 -5.563 1.00 3.38 O ATOM 850 OE2 GLU A 602 -7.891 -1.018 -6.846 1.00 3.85 O ATOM 0 H GLU A 602 -6.084 0.328 -2.050 1.00 2.11 H new ATOM 0 HA GLU A 602 -8.607 -0.160 -3.309 1.00 2.52 H new ATOM 0 HB2 GLU A 602 -6.423 -0.275 -4.465 1.00 2.62 H new ATOM 0 HB3 GLU A 602 -5.890 -1.548 -3.385 1.00 2.62 H new ATOM 0 HG2 GLU A 602 -6.481 -2.623 -5.405 1.00 2.43 H new ATOM 0 HG3 GLU A 602 -7.779 -2.980 -4.283 1.00 2.43 H new ATOM 857 N THR A 603 -7.529 -2.295 -1.056 1.00 2.11 N ATOM 858 CA THR A 603 -7.894 -3.474 -0.284 1.00 2.36 C ATOM 859 C THR A 603 -8.803 -3.093 0.880 1.00 2.86 C ATOM 860 O THR A 603 -9.502 -3.934 1.445 1.00 3.30 O ATOM 861 CB THR A 603 -6.643 -4.233 0.233 1.00 2.18 C ATOM 862 OG1 THR A 603 -7.029 -5.439 0.906 1.00 2.46 O ATOM 863 CG2 THR A 603 -5.817 -3.373 1.179 1.00 2.65 C ATOM 0 H THR A 603 -6.654 -1.855 -0.771 1.00 2.11 H new ATOM 0 HA THR A 603 -8.436 -4.145 -0.950 1.00 2.36 H new ATOM 0 HB THR A 603 -6.032 -4.477 -0.636 1.00 2.18 H new ATOM 0 HG1 THR A 603 -6.229 -5.906 1.224 1.00 2.46 H new ATOM 0 HG21 THR A 603 -4.950 -3.938 1.520 1.00 2.65 H new ATOM 0 HG22 THR A 603 -5.484 -2.476 0.658 1.00 2.65 H new ATOM 0 HG23 THR A 603 -6.426 -3.089 2.037 1.00 2.65 H new TER 871 THR A 603 HETATM 872 ZN ZN A 701 0.948 -2.469 -5.264 1.00 0.42 ZN