USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=16 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 563 LYS NZ :NH3+ -155:sc= 1.31 (180deg=0.473) USER MOD Set 1.2: A 570 THR OG1 : rot 120:sc= 0.348 USER MOD Single : A 549 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 550 TYR OH : rot 180:sc= 0 USER MOD Single : A 556 THR OG1 : rot 180:sc= 0.00622 USER MOD Single : A 557 SER OG : rot -112:sc= -1.6! USER MOD Single : A 558 GLN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 560 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 568 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 572 THR OG1 : rot 180:sc= 0 USER MOD Single : A 575 TYR OH : rot 180:sc= 0 USER MOD Single : A 579 SER OG : rot -77:sc= 0.899 USER MOD Single : A 585 LYS NZ :NH3+ -158:sc= -0.0907 (180deg=-0.563) USER MOD Single : A 586 ASN : amide:sc= -0.171 K(o=-0.17,f=-2.5!) USER MOD Single : A 587 THR OG1 : rot -120:sc= -0.773 USER MOD Single : A 591 ASN :FLIP amide:sc= -0.185 F(o=-1.1!,f=-0.18) 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 USER MOD Single : A 600 TYR OH : rot 180:sc= 0 USER MOD Single : A 601 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 603 THR OG1 : rot -23:sc= 0.134 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 548 3.849 10.248 0.750 1.00 3.09 N ATOM 2 CA GLY A 548 5.042 9.959 -0.019 1.00 3.16 C ATOM 3 C GLY A 548 6.139 9.380 0.843 1.00 2.99 C ATOM 4 O GLY A 548 7.291 9.292 0.419 1.00 3.20 O ATOM 0 HA2 GLY A 548 4.799 9.258 -0.817 1.00 3.16 H new ATOM 0 HA3 GLY A 548 5.398 10.873 -0.495 1.00 3.16 H new ATOM 8 N LYS A 549 5.781 9.001 2.063 1.00 2.86 N ATOM 9 CA LYS A 549 6.732 8.403 2.990 1.00 2.83 C ATOM 10 C LYS A 549 7.245 7.069 2.464 1.00 2.11 C ATOM 11 O LYS A 549 6.538 6.342 1.755 1.00 1.90 O ATOM 12 CB LYS A 549 6.098 8.193 4.365 1.00 3.31 C ATOM 13 CG LYS A 549 5.826 9.477 5.135 1.00 4.11 C ATOM 14 CD LYS A 549 7.117 10.175 5.536 1.00 4.62 C ATOM 15 CE LYS A 549 6.877 11.213 6.622 1.00 5.30 C ATOM 16 NZ LYS A 549 8.135 11.903 7.014 1.00 5.90 N ATOM 0 H LYS A 549 4.836 9.098 2.434 1.00 2.86 H new ATOM 0 HA LYS A 549 7.570 9.094 3.084 1.00 2.83 H new ATOM 0 HB2 LYS A 549 5.159 7.653 4.240 1.00 3.31 H new ATOM 0 HB3 LYS A 549 6.754 7.558 4.961 1.00 3.31 H new ATOM 0 HG2 LYS A 549 5.224 10.148 4.523 1.00 4.11 H new ATOM 0 HG3 LYS A 549 5.242 9.250 6.027 1.00 4.11 H new ATOM 0 HD2 LYS A 549 7.836 9.436 5.890 1.00 4.62 H new ATOM 0 HD3 LYS A 549 7.558 10.656 4.663 1.00 4.62 H new ATOM 0 HE2 LYS A 549 6.154 11.948 6.269 1.00 5.30 H new ATOM 0 HE3 LYS A 549 6.440 10.730 7.496 1.00 5.30 H new ATOM 0 HZ1 LYS A 549 7.931 12.603 7.756 1.00 5.90 H new ATOM 0 HZ2 LYS A 549 8.816 11.205 7.375 1.00 5.90 H new ATOM 0 HZ3 LYS A 549 8.539 12.385 6.186 1.00 5.90 H new ATOM 30 N TYR A 550 8.476 6.757 2.824 1.00 1.94 N ATOM 31 CA TYR A 550 9.100 5.516 2.420 1.00 1.39 C ATOM 32 C TYR A 550 9.530 4.734 3.649 1.00 1.35 C ATOM 33 O TYR A 550 9.670 5.297 4.735 1.00 1.69 O ATOM 34 CB TYR A 550 10.307 5.784 1.506 1.00 1.47 C ATOM 35 CG TYR A 550 11.499 6.396 2.208 1.00 1.76 C ATOM 36 CD1 TYR A 550 12.531 5.604 2.693 1.00 2.03 C ATOM 37 CD2 TYR A 550 11.587 7.771 2.390 1.00 2.30 C ATOM 38 CE1 TYR A 550 13.616 6.163 3.337 1.00 2.32 C ATOM 39 CE2 TYR A 550 12.667 8.337 3.032 1.00 2.61 C ATOM 40 CZ TYR A 550 13.695 7.514 3.490 1.00 2.43 C ATOM 41 OH TYR A 550 14.756 8.091 4.151 1.00 2.79 O ATOM 0 H TYR A 550 9.067 7.355 3.402 1.00 1.94 H new ATOM 0 HA TYR A 550 8.375 4.927 1.858 1.00 1.39 H new ATOM 0 HB2 TYR A 550 10.614 4.845 1.046 1.00 1.47 H new ATOM 0 HB3 TYR A 550 9.996 6.447 0.699 1.00 1.47 H new ATOM 0 HD1 TYR A 550 12.484 4.533 2.564 1.00 2.03 H new ATOM 0 HD2 TYR A 550 10.795 8.407 2.022 1.00 2.30 H new ATOM 0 HE1 TYR A 550 14.402 5.529 3.720 1.00 2.32 H new ATOM 0 HE2 TYR A 550 12.717 9.406 3.179 1.00 2.61 H new ATOM 0 HH TYR A 550 14.644 9.065 4.162 1.00 2.79 H new ATOM 51 N VAL A 551 9.729 3.446 3.476 1.00 1.06 N ATOM 52 CA VAL A 551 10.192 2.601 4.559 1.00 1.12 C ATOM 53 C VAL A 551 11.536 2.013 4.171 1.00 0.95 C ATOM 54 O VAL A 551 11.716 1.559 3.042 1.00 0.76 O ATOM 55 CB VAL A 551 9.193 1.459 4.862 1.00 1.29 C ATOM 56 CG1 VAL A 551 9.681 0.598 6.022 1.00 1.52 C ATOM 57 CG2 VAL A 551 7.806 2.016 5.163 1.00 1.44 C ATOM 0 H VAL A 551 9.577 2.958 2.593 1.00 1.06 H new ATOM 0 HA VAL A 551 10.281 3.207 5.461 1.00 1.12 H new ATOM 0 HB VAL A 551 9.128 0.831 3.973 1.00 1.29 H new ATOM 0 HG11 VAL A 551 8.960 -0.197 6.214 1.00 1.52 H new ATOM 0 HG12 VAL A 551 10.646 0.159 5.769 1.00 1.52 H new ATOM 0 HG13 VAL A 551 9.786 1.215 6.914 1.00 1.52 H new ATOM 0 HG21 VAL A 551 7.121 1.194 5.373 1.00 1.44 H new ATOM 0 HG22 VAL A 551 7.859 2.675 6.030 1.00 1.44 H new ATOM 0 HG23 VAL A 551 7.445 2.578 4.302 1.00 1.44 H new ATOM 67 N VAL A 552 12.484 2.069 5.092 1.00 1.09 N ATOM 68 CA VAL A 552 13.830 1.593 4.832 1.00 1.03 C ATOM 69 C VAL A 552 13.817 0.083 4.665 1.00 1.04 C ATOM 70 O VAL A 552 13.179 -0.624 5.446 1.00 1.24 O ATOM 71 CB VAL A 552 14.793 1.987 5.973 1.00 1.25 C ATOM 72 CG1 VAL A 552 16.222 1.580 5.645 1.00 1.21 C ATOM 73 CG2 VAL A 552 14.713 3.481 6.238 1.00 1.38 C ATOM 0 H VAL A 552 12.344 2.442 6.031 1.00 1.09 H new ATOM 0 HA VAL A 552 14.185 2.060 3.913 1.00 1.03 H new ATOM 0 HB VAL A 552 14.489 1.455 6.874 1.00 1.25 H new ATOM 0 HG11 VAL A 552 16.880 1.869 6.465 1.00 1.21 H new ATOM 0 HG12 VAL A 552 16.270 0.500 5.505 1.00 1.21 H new ATOM 0 HG13 VAL A 552 16.542 2.079 4.730 1.00 1.21 H new ATOM 0 HG21 VAL A 552 15.397 3.745 7.045 1.00 1.38 H new ATOM 0 HG22 VAL A 552 14.989 4.026 5.335 1.00 1.38 H new ATOM 0 HG23 VAL A 552 13.695 3.746 6.524 1.00 1.38 H new ATOM 83 N VAL A 553 14.505 -0.393 3.637 1.00 0.91 N ATOM 84 CA VAL A 553 14.506 -1.811 3.305 1.00 1.01 C ATOM 85 C VAL A 553 15.035 -2.653 4.462 1.00 1.28 C ATOM 86 O VAL A 553 16.162 -2.457 4.920 1.00 1.38 O ATOM 87 CB VAL A 553 15.346 -2.097 2.047 1.00 0.94 C ATOM 88 CG1 VAL A 553 15.336 -3.579 1.718 1.00 1.13 C ATOM 89 CG2 VAL A 553 14.834 -1.290 0.866 1.00 0.77 C ATOM 0 H VAL A 553 15.072 0.184 3.016 1.00 0.91 H new ATOM 0 HA VAL A 553 13.470 -2.085 3.108 1.00 1.01 H new ATOM 0 HB VAL A 553 16.374 -1.797 2.251 1.00 0.94 H new ATOM 0 HG11 VAL A 553 15.936 -3.758 0.826 1.00 1.13 H new ATOM 0 HG12 VAL A 553 15.753 -4.140 2.554 1.00 1.13 H new ATOM 0 HG13 VAL A 553 14.312 -3.905 1.538 1.00 1.13 H new ATOM 0 HG21 VAL A 553 15.441 -1.506 -0.013 1.00 0.77 H new ATOM 0 HG22 VAL A 553 13.796 -1.557 0.665 1.00 0.77 H new ATOM 0 HG23 VAL A 553 14.897 -0.227 1.097 1.00 0.77 H new ATOM 99 N PRO A 554 14.206 -3.594 4.943 1.00 1.48 N ATOM 100 CA PRO A 554 14.560 -4.504 6.041 1.00 1.79 C ATOM 101 C PRO A 554 15.797 -5.345 5.731 1.00 1.89 C ATOM 102 O PRO A 554 16.006 -5.781 4.601 1.00 1.85 O ATOM 103 CB PRO A 554 13.331 -5.413 6.168 1.00 1.98 C ATOM 104 CG PRO A 554 12.215 -4.659 5.532 1.00 1.83 C ATOM 105 CD PRO A 554 12.839 -3.824 4.451 1.00 1.49 C ATOM 0 HA PRO A 554 14.804 -3.955 6.950 1.00 1.79 H new ATOM 0 HB2 PRO A 554 13.495 -6.368 5.669 1.00 1.98 H new ATOM 0 HB3 PRO A 554 13.111 -5.633 7.213 1.00 1.98 H new ATOM 0 HG2 PRO A 554 11.471 -5.340 5.118 1.00 1.83 H new ATOM 0 HG3 PRO A 554 11.703 -4.032 6.262 1.00 1.83 H new ATOM 0 HD2 PRO A 554 12.839 -4.343 3.492 1.00 1.49 H new ATOM 0 HD3 PRO A 554 12.301 -2.887 4.306 1.00 1.49 H new ATOM 113 N GLU A 555 16.602 -5.570 6.766 1.00 2.09 N ATOM 114 CA GLU A 555 17.836 -6.346 6.655 1.00 2.26 C ATOM 115 C GLU A 555 17.545 -7.783 6.230 1.00 2.52 C ATOM 116 O GLU A 555 18.276 -8.367 5.438 1.00 2.79 O ATOM 117 CB GLU A 555 18.566 -6.343 8.004 1.00 2.49 C ATOM 118 CG GLU A 555 19.898 -7.081 8.008 1.00 2.97 C ATOM 119 CD GLU A 555 20.937 -6.436 7.112 1.00 3.60 C ATOM 120 OE1 GLU A 555 21.194 -5.224 7.276 1.00 3.96 O ATOM 121 OE2 GLU A 555 21.528 -7.138 6.264 1.00 4.17 O ATOM 0 H GLU A 555 16.418 -5.220 7.706 1.00 2.09 H new ATOM 0 HA GLU A 555 18.465 -5.886 5.893 1.00 2.26 H new ATOM 0 HB2 GLU A 555 18.737 -5.310 8.307 1.00 2.49 H new ATOM 0 HB3 GLU A 555 17.915 -6.791 8.755 1.00 2.49 H new ATOM 0 HG2 GLU A 555 20.281 -7.122 9.028 1.00 2.97 H new ATOM 0 HG3 GLU A 555 19.738 -8.110 7.686 1.00 2.97 H new ATOM 128 N THR A 556 16.463 -8.339 6.750 1.00 2.71 N ATOM 129 CA THR A 556 16.106 -9.722 6.488 1.00 3.11 C ATOM 130 C THR A 556 15.092 -9.842 5.351 1.00 2.98 C ATOM 131 O THR A 556 14.111 -10.580 5.453 1.00 3.43 O ATOM 132 CB THR A 556 15.533 -10.377 7.757 1.00 3.64 C ATOM 133 OG1 THR A 556 14.510 -9.540 8.314 1.00 3.57 O ATOM 134 CG2 THR A 556 16.626 -10.605 8.788 1.00 4.04 C ATOM 0 H THR A 556 15.812 -7.847 7.362 1.00 2.71 H new ATOM 0 HA THR A 556 17.017 -10.239 6.187 1.00 3.11 H new ATOM 0 HB THR A 556 15.108 -11.343 7.485 1.00 3.64 H new ATOM 0 HG1 THR A 556 14.146 -9.961 9.121 1.00 3.57 H new ATOM 0 HG21 THR A 556 16.197 -11.069 9.676 1.00 4.04 H new ATOM 0 HG22 THR A 556 17.390 -11.260 8.369 1.00 4.04 H new ATOM 0 HG23 THR A 556 17.076 -9.650 9.059 1.00 4.04 H new ATOM 142 N SER A 557 15.324 -9.113 4.270 1.00 2.67 N ATOM 143 CA SER A 557 14.437 -9.167 3.123 1.00 2.68 C ATOM 144 C SER A 557 15.097 -9.921 1.975 1.00 2.64 C ATOM 145 O SER A 557 16.207 -9.587 1.550 1.00 2.97 O ATOM 146 CB SER A 557 14.042 -7.751 2.690 1.00 2.59 C ATOM 147 OG SER A 557 15.182 -6.956 2.420 1.00 3.03 O ATOM 0 H SER A 557 16.117 -8.480 4.165 1.00 2.67 H new ATOM 0 HA SER A 557 13.531 -9.704 3.405 1.00 2.68 H new ATOM 0 HB2 SER A 557 13.414 -7.803 1.801 1.00 2.59 H new ATOM 0 HB3 SER A 557 13.447 -7.282 3.474 1.00 2.59 H new ATOM 0 HG SER A 557 15.255 -6.248 3.094 1.00 3.03 H new ATOM 153 N GLN A 558 14.423 -10.955 1.490 1.00 2.76 N ATOM 154 CA GLN A 558 14.936 -11.749 0.384 1.00 2.88 C ATOM 155 C GLN A 558 14.986 -10.900 -0.885 1.00 2.48 C ATOM 156 O GLN A 558 13.949 -10.475 -1.396 1.00 2.89 O ATOM 157 CB GLN A 558 14.061 -12.986 0.171 1.00 3.45 C ATOM 158 CG GLN A 558 13.941 -13.865 1.412 1.00 4.09 C ATOM 159 CD GLN A 558 13.001 -15.042 1.218 1.00 4.62 C ATOM 160 OE1 GLN A 558 12.055 -14.971 0.436 1.00 5.05 O ATOM 161 NE2 GLN A 558 13.250 -16.131 1.934 1.00 5.06 N ATOM 0 H GLN A 558 13.518 -11.263 1.846 1.00 2.76 H new ATOM 0 HA GLN A 558 15.947 -12.081 0.622 1.00 2.88 H new ATOM 0 HB2 GLN A 558 13.065 -12.668 -0.138 1.00 3.45 H new ATOM 0 HB3 GLN A 558 14.474 -13.578 -0.646 1.00 3.45 H new ATOM 0 HG2 GLN A 558 14.929 -14.237 1.684 1.00 4.09 H new ATOM 0 HG3 GLN A 558 13.588 -13.259 2.247 1.00 4.09 H new ATOM 0 HE21 GLN A 558 14.045 -16.151 2.572 1.00 5.06 H new ATOM 0 HE22 GLN A 558 12.646 -16.948 1.846 1.00 5.06 H new ATOM 170 N ASP A 559 16.205 -10.625 -1.354 1.00 2.20 N ATOM 171 CA ASP A 559 16.437 -9.778 -2.531 1.00 2.05 C ATOM 172 C ASP A 559 16.025 -8.330 -2.275 1.00 1.86 C ATOM 173 O ASP A 559 15.941 -7.528 -3.208 1.00 2.54 O ATOM 174 CB ASP A 559 15.702 -10.314 -3.771 1.00 2.32 C ATOM 175 CG ASP A 559 16.464 -11.419 -4.477 1.00 2.68 C ATOM 176 OD1 ASP A 559 16.479 -12.561 -3.970 1.00 3.23 O ATOM 177 OD2 ASP A 559 17.038 -11.154 -5.555 1.00 3.03 O ATOM 0 H ASP A 559 17.061 -10.982 -0.930 1.00 2.20 H new ATOM 0 HA ASP A 559 17.509 -9.805 -2.724 1.00 2.05 H new ATOM 0 HB2 ASP A 559 14.722 -10.688 -3.473 1.00 2.32 H new ATOM 0 HB3 ASP A 559 15.531 -9.494 -4.469 1.00 2.32 H new ATOM 182 N MET A 560 15.790 -7.999 -1.003 1.00 1.49 N ATOM 183 CA MET A 560 15.383 -6.652 -0.601 1.00 1.29 C ATOM 184 C MET A 560 14.106 -6.223 -1.317 1.00 1.12 C ATOM 185 O MET A 560 13.946 -5.055 -1.683 1.00 1.23 O ATOM 186 CB MET A 560 16.505 -5.642 -0.867 1.00 1.34 C ATOM 187 CG MET A 560 17.706 -5.824 0.044 1.00 1.59 C ATOM 188 SD MET A 560 18.964 -4.563 -0.215 1.00 2.25 S ATOM 189 CE MET A 560 20.112 -4.955 1.102 1.00 2.61 C ATOM 0 H MET A 560 15.876 -8.655 -0.226 1.00 1.49 H new ATOM 0 HA MET A 560 15.181 -6.675 0.470 1.00 1.29 H new ATOM 0 HB2 MET A 560 16.828 -5.733 -1.904 1.00 1.34 H new ATOM 0 HB3 MET A 560 16.113 -4.633 -0.742 1.00 1.34 H new ATOM 0 HG2 MET A 560 17.377 -5.797 1.083 1.00 1.59 H new ATOM 0 HG3 MET A 560 18.142 -6.808 -0.127 1.00 1.59 H new ATOM 0 HE1 MET A 560 20.950 -4.258 1.074 1.00 2.61 H new ATOM 0 HE2 MET A 560 19.605 -4.873 2.063 1.00 2.61 H new ATOM 0 HE3 MET A 560 20.481 -5.972 0.972 1.00 2.61 H new ATOM 199 N ALA A 561 13.199 -7.173 -1.512 1.00 0.94 N ATOM 200 CA ALA A 561 11.962 -6.912 -2.225 1.00 0.77 C ATOM 201 C ALA A 561 10.801 -7.704 -1.635 1.00 0.73 C ATOM 202 O ALA A 561 11.009 -8.674 -0.904 1.00 0.95 O ATOM 203 CB ALA A 561 12.130 -7.265 -3.691 1.00 0.94 C ATOM 0 H ALA A 561 13.301 -8.133 -1.184 1.00 0.94 H new ATOM 0 HA ALA A 561 11.733 -5.851 -2.125 1.00 0.77 H new ATOM 0 HB1 ALA A 561 11.199 -7.067 -4.222 1.00 0.94 H new ATOM 0 HB2 ALA A 561 12.928 -6.661 -4.122 1.00 0.94 H new ATOM 0 HB3 ALA A 561 12.384 -8.321 -3.784 1.00 0.94 H new ATOM 209 N PHE A 562 9.583 -7.285 -1.944 1.00 0.55 N ATOM 210 CA PHE A 562 8.396 -8.044 -1.561 1.00 0.57 C ATOM 211 C PHE A 562 7.359 -7.930 -2.666 1.00 0.47 C ATOM 212 O PHE A 562 7.353 -6.958 -3.410 1.00 0.43 O ATOM 213 CB PHE A 562 7.804 -7.548 -0.231 1.00 0.65 C ATOM 214 CG PHE A 562 7.062 -6.234 -0.299 1.00 0.56 C ATOM 215 CD1 PHE A 562 5.693 -6.190 -0.519 1.00 0.84 C ATOM 216 CD2 PHE A 562 7.753 -5.040 -0.159 1.00 0.85 C ATOM 217 CE1 PHE A 562 5.030 -4.977 -0.595 1.00 0.84 C ATOM 218 CE2 PHE A 562 7.096 -3.829 -0.232 1.00 0.90 C ATOM 219 CZ PHE A 562 5.656 -3.837 -0.395 1.00 0.63 C ATOM 0 H PHE A 562 9.388 -6.426 -2.458 1.00 0.55 H new ATOM 0 HA PHE A 562 8.685 -9.085 -1.419 1.00 0.57 H new ATOM 0 HB2 PHE A 562 7.124 -8.310 0.150 1.00 0.65 H new ATOM 0 HB3 PHE A 562 8.613 -7.451 0.493 1.00 0.65 H new ATOM 0 HD1 PHE A 562 5.139 -7.110 -0.632 1.00 0.84 H new ATOM 0 HD2 PHE A 562 8.820 -5.058 0.009 1.00 0.85 H new ATOM 0 HE1 PHE A 562 3.975 -4.966 -0.824 1.00 0.84 H new ATOM 0 HE2 PHE A 562 7.641 -2.899 -0.169 1.00 0.90 H new ATOM 0 HZ PHE A 562 5.100 -2.912 -0.353 1.00 0.63 H new ATOM 229 N LYS A 563 6.497 -8.918 -2.786 1.00 0.54 N ATOM 230 CA LYS A 563 5.445 -8.868 -3.789 1.00 0.52 C ATOM 231 C LYS A 563 4.208 -8.184 -3.220 1.00 0.45 C ATOM 232 O LYS A 563 3.710 -8.570 -2.164 1.00 0.54 O ATOM 233 CB LYS A 563 5.076 -10.279 -4.273 1.00 0.71 C ATOM 234 CG LYS A 563 3.887 -10.302 -5.223 1.00 0.80 C ATOM 235 CD LYS A 563 4.231 -9.759 -6.599 1.00 1.01 C ATOM 236 CE LYS A 563 5.000 -10.777 -7.428 1.00 1.60 C ATOM 237 NZ LYS A 563 5.223 -10.315 -8.827 1.00 2.18 N ATOM 0 H LYS A 563 6.500 -9.759 -2.209 1.00 0.54 H new ATOM 0 HA LYS A 563 5.818 -8.296 -4.639 1.00 0.52 H new ATOM 0 HB2 LYS A 563 5.939 -10.721 -4.772 1.00 0.71 H new ATOM 0 HB3 LYS A 563 4.853 -10.904 -3.409 1.00 0.71 H new ATOM 0 HG2 LYS A 563 3.524 -11.325 -5.320 1.00 0.80 H new ATOM 0 HG3 LYS A 563 3.074 -9.714 -4.797 1.00 0.80 H new ATOM 0 HD2 LYS A 563 3.315 -9.482 -7.121 1.00 1.01 H new ATOM 0 HD3 LYS A 563 4.825 -8.851 -6.494 1.00 1.01 H new ATOM 0 HE2 LYS A 563 5.962 -10.975 -6.955 1.00 1.60 H new ATOM 0 HE3 LYS A 563 4.452 -11.719 -7.442 1.00 1.60 H new ATOM 0 HZ1 LYS A 563 5.349 -11.139 -9.449 1.00 2.18 H new ATOM 0 HZ2 LYS A 563 4.401 -9.763 -9.146 1.00 2.18 H new ATOM 0 HZ3 LYS A 563 6.075 -9.720 -8.864 1.00 2.18 H new ATOM 251 N CYS A 564 3.722 -7.164 -3.917 1.00 0.35 N ATOM 252 CA CYS A 564 2.483 -6.514 -3.531 1.00 0.33 C ATOM 253 C CYS A 564 1.303 -7.351 -4.004 1.00 0.33 C ATOM 254 O CYS A 564 1.073 -7.487 -5.204 1.00 0.36 O ATOM 255 CB CYS A 564 2.413 -5.123 -4.148 1.00 0.34 C ATOM 256 SG CYS A 564 0.931 -4.182 -3.718 1.00 0.41 S ATOM 0 H CYS A 564 4.167 -6.773 -4.748 1.00 0.35 H new ATOM 0 HA CYS A 564 2.447 -6.420 -2.446 1.00 0.33 H new ATOM 0 HB2 CYS A 564 3.290 -4.557 -3.835 1.00 0.34 H new ATOM 0 HB3 CYS A 564 2.465 -5.218 -5.233 1.00 0.34 H new ATOM 261 N PRO A 565 0.538 -7.912 -3.060 1.00 0.35 N ATOM 262 CA PRO A 565 -0.545 -8.858 -3.361 1.00 0.39 C ATOM 263 C PRO A 565 -1.681 -8.256 -4.187 1.00 0.41 C ATOM 264 O PRO A 565 -2.248 -8.925 -5.047 1.00 0.49 O ATOM 265 CB PRO A 565 -1.054 -9.270 -1.971 1.00 0.44 C ATOM 266 CG PRO A 565 0.063 -8.940 -1.046 1.00 0.63 C ATOM 267 CD PRO A 565 0.688 -7.704 -1.610 1.00 0.39 C ATOM 0 HA PRO A 565 -0.183 -9.685 -3.972 1.00 0.39 H new ATOM 0 HB2 PRO A 565 -1.961 -8.728 -1.705 1.00 0.44 H new ATOM 0 HB3 PRO A 565 -1.296 -10.332 -1.937 1.00 0.44 H new ATOM 0 HG2 PRO A 565 -0.302 -8.770 -0.033 1.00 0.63 H new ATOM 0 HG3 PRO A 565 0.784 -9.756 -0.992 1.00 0.63 H new ATOM 0 HD2 PRO A 565 0.179 -6.801 -1.274 1.00 0.39 H new ATOM 0 HD3 PRO A 565 1.734 -7.608 -1.319 1.00 0.39 H new ATOM 275 N ILE A 566 -2.000 -6.991 -3.933 1.00 0.42 N ATOM 276 CA ILE A 566 -3.159 -6.360 -4.552 1.00 0.49 C ATOM 277 C ILE A 566 -2.933 -6.074 -6.041 1.00 0.45 C ATOM 278 O ILE A 566 -3.847 -6.224 -6.851 1.00 0.56 O ATOM 279 CB ILE A 566 -3.534 -5.056 -3.816 1.00 0.57 C ATOM 280 CG1 ILE A 566 -3.796 -5.357 -2.334 1.00 0.72 C ATOM 281 CG2 ILE A 566 -4.760 -4.413 -4.454 1.00 0.68 C ATOM 282 CD1 ILE A 566 -4.149 -4.135 -1.510 1.00 0.94 C ATOM 0 H ILE A 566 -1.473 -6.384 -3.304 1.00 0.42 H new ATOM 0 HA ILE A 566 -3.985 -7.066 -4.470 1.00 0.49 H new ATOM 0 HB ILE A 566 -2.704 -4.354 -3.896 1.00 0.57 H new ATOM 0 HG12 ILE A 566 -4.608 -6.080 -2.259 1.00 0.72 H new ATOM 0 HG13 ILE A 566 -2.910 -5.827 -1.907 1.00 0.72 H new ATOM 0 HG21 ILE A 566 -5.008 -3.495 -3.921 1.00 0.68 H new ATOM 0 HG22 ILE A 566 -4.547 -4.180 -5.497 1.00 0.68 H new ATOM 0 HG23 ILE A 566 -5.602 -5.103 -4.400 1.00 0.68 H new ATOM 0 HD11 ILE A 566 -4.319 -4.431 -0.475 1.00 0.94 H new ATOM 0 HD12 ILE A 566 -3.329 -3.418 -1.552 1.00 0.94 H new ATOM 0 HD13 ILE A 566 -5.053 -3.676 -1.909 1.00 0.94 H new ATOM 294 N CYS A 567 -1.722 -5.674 -6.406 1.00 0.40 N ATOM 295 CA CYS A 567 -1.449 -5.304 -7.793 1.00 0.43 C ATOM 296 C CYS A 567 -0.485 -6.283 -8.463 1.00 0.38 C ATOM 297 O CYS A 567 -0.118 -6.096 -9.620 1.00 0.45 O ATOM 298 CB CYS A 567 -0.918 -3.870 -7.881 1.00 0.59 C ATOM 299 SG CYS A 567 0.669 -3.599 -7.025 1.00 0.70 S ATOM 0 H CYS A 567 -0.924 -5.597 -5.775 1.00 0.40 H new ATOM 0 HA CYS A 567 -2.393 -5.355 -8.335 1.00 0.43 H new ATOM 0 HB2 CYS A 567 -0.800 -3.603 -8.931 1.00 0.59 H new ATOM 0 HB3 CYS A 567 -1.663 -3.194 -7.462 1.00 0.59 H new ATOM 304 N LYS A 568 -0.060 -7.306 -7.717 1.00 0.37 N ATOM 305 CA LYS A 568 0.756 -8.404 -8.256 1.00 0.44 C ATOM 306 C LYS A 568 2.149 -7.955 -8.706 1.00 0.49 C ATOM 307 O LYS A 568 2.867 -8.725 -9.349 1.00 0.62 O ATOM 308 CB LYS A 568 0.032 -9.089 -9.419 1.00 0.55 C ATOM 309 CG LYS A 568 -1.261 -9.775 -9.019 1.00 1.14 C ATOM 310 CD LYS A 568 -1.970 -10.338 -10.233 1.00 1.37 C ATOM 311 CE LYS A 568 -3.253 -11.055 -9.851 1.00 2.17 C ATOM 312 NZ LYS A 568 -4.009 -11.501 -11.049 1.00 2.71 N ATOM 0 H LYS A 568 -0.270 -7.399 -6.723 1.00 0.37 H new ATOM 0 HA LYS A 568 0.896 -9.110 -7.438 1.00 0.44 H new ATOM 0 HB2 LYS A 568 -0.184 -8.347 -10.187 1.00 0.55 H new ATOM 0 HB3 LYS A 568 0.699 -9.826 -9.866 1.00 0.55 H new ATOM 0 HG2 LYS A 568 -1.049 -10.577 -8.312 1.00 1.14 H new ATOM 0 HG3 LYS A 568 -1.912 -9.065 -8.509 1.00 1.14 H new ATOM 0 HD2 LYS A 568 -2.198 -9.530 -10.929 1.00 1.37 H new ATOM 0 HD3 LYS A 568 -1.307 -11.030 -10.753 1.00 1.37 H new ATOM 0 HE2 LYS A 568 -3.017 -11.917 -9.228 1.00 2.17 H new ATOM 0 HE3 LYS A 568 -3.877 -10.391 -9.253 1.00 2.17 H new ATOM 0 HZ1 LYS A 568 -4.879 -11.986 -10.750 1.00 2.71 H new ATOM 0 HZ2 LYS A 568 -4.256 -10.675 -11.631 1.00 2.71 H new ATOM 0 HZ3 LYS A 568 -3.422 -12.154 -11.606 1.00 2.71 H new ATOM 326 N GLU A 569 2.547 -6.739 -8.356 1.00 0.48 N ATOM 327 CA GLU A 569 3.862 -6.248 -8.731 1.00 0.61 C ATOM 328 C GLU A 569 4.833 -6.352 -7.568 1.00 0.54 C ATOM 329 O GLU A 569 4.498 -6.011 -6.432 1.00 0.52 O ATOM 330 CB GLU A 569 3.778 -4.805 -9.232 1.00 0.83 C ATOM 331 CG GLU A 569 3.490 -4.699 -10.717 1.00 1.39 C ATOM 332 CD GLU A 569 4.639 -5.222 -11.562 1.00 2.55 C ATOM 333 OE1 GLU A 569 5.427 -4.395 -12.075 1.00 3.15 O ATOM 334 OE2 GLU A 569 4.763 -6.458 -11.714 1.00 3.34 O ATOM 0 H GLU A 569 1.983 -6.081 -7.818 1.00 0.48 H new ATOM 0 HA GLU A 569 4.235 -6.873 -9.542 1.00 0.61 H new ATOM 0 HB2 GLU A 569 2.998 -4.281 -8.680 1.00 0.83 H new ATOM 0 HB3 GLU A 569 4.718 -4.297 -9.015 1.00 0.83 H new ATOM 0 HG2 GLU A 569 2.585 -5.259 -10.951 1.00 1.39 H new ATOM 0 HG3 GLU A 569 3.296 -3.658 -10.975 1.00 1.39 H new ATOM 341 N THR A 570 6.024 -6.846 -7.863 1.00 0.68 N ATOM 342 CA THR A 570 7.071 -6.964 -6.870 1.00 0.68 C ATOM 343 C THR A 570 7.648 -5.585 -6.568 1.00 0.66 C ATOM 344 O THR A 570 8.003 -4.836 -7.480 1.00 0.82 O ATOM 345 CB THR A 570 8.205 -7.892 -7.361 1.00 0.89 C ATOM 346 OG1 THR A 570 7.670 -9.165 -7.743 1.00 1.01 O ATOM 347 CG2 THR A 570 9.255 -8.095 -6.277 1.00 0.95 C ATOM 0 H THR A 570 6.288 -7.174 -8.792 1.00 0.68 H new ATOM 0 HA THR A 570 6.636 -7.395 -5.968 1.00 0.68 H new ATOM 0 HB THR A 570 8.676 -7.417 -8.221 1.00 0.89 H new ATOM 0 HG1 THR A 570 7.866 -9.332 -8.688 1.00 1.01 H new ATOM 0 HG21 THR A 570 10.041 -8.752 -6.650 1.00 0.95 H new ATOM 0 HG22 THR A 570 9.687 -7.132 -6.004 1.00 0.95 H new ATOM 0 HG23 THR A 570 8.790 -8.546 -5.400 1.00 0.95 H new ATOM 355 N VAL A 571 7.718 -5.248 -5.295 1.00 0.55 N ATOM 356 CA VAL A 571 8.275 -3.984 -4.871 1.00 0.60 C ATOM 357 C VAL A 571 9.733 -4.171 -4.498 1.00 0.70 C ATOM 358 O VAL A 571 10.052 -4.884 -3.548 1.00 0.72 O ATOM 359 CB VAL A 571 7.515 -3.423 -3.656 1.00 0.59 C ATOM 360 CG1 VAL A 571 7.951 -1.995 -3.360 1.00 0.73 C ATOM 361 CG2 VAL A 571 6.016 -3.511 -3.887 1.00 0.63 C ATOM 0 H VAL A 571 7.392 -5.841 -4.532 1.00 0.55 H new ATOM 0 HA VAL A 571 8.184 -3.279 -5.697 1.00 0.60 H new ATOM 0 HB VAL A 571 7.757 -4.027 -2.781 1.00 0.59 H new ATOM 0 HG11 VAL A 571 7.401 -1.618 -2.498 1.00 0.73 H new ATOM 0 HG12 VAL A 571 9.019 -1.978 -3.145 1.00 0.73 H new ATOM 0 HG13 VAL A 571 7.745 -1.365 -4.225 1.00 0.73 H new ATOM 0 HG21 VAL A 571 5.490 -3.111 -3.020 1.00 0.63 H new ATOM 0 HG22 VAL A 571 5.750 -2.933 -4.772 1.00 0.63 H new ATOM 0 HG23 VAL A 571 5.731 -4.553 -4.035 1.00 0.63 H new ATOM 371 N THR A 572 10.601 -3.539 -5.258 1.00 0.95 N ATOM 372 CA THR A 572 12.021 -3.567 -4.996 1.00 1.07 C ATOM 373 C THR A 572 12.457 -2.228 -4.436 1.00 1.19 C ATOM 374 O THR A 572 11.749 -1.230 -4.589 1.00 1.59 O ATOM 375 CB THR A 572 12.816 -3.886 -6.277 1.00 1.52 C ATOM 376 OG1 THR A 572 12.390 -3.031 -7.347 1.00 1.89 O ATOM 377 CG2 THR A 572 12.633 -5.339 -6.684 1.00 1.74 C ATOM 0 H THR A 572 10.340 -2.990 -6.077 1.00 0.95 H new ATOM 0 HA THR A 572 12.224 -4.354 -4.269 1.00 1.07 H new ATOM 0 HB THR A 572 13.872 -3.713 -6.070 1.00 1.52 H new ATOM 0 HG1 THR A 572 12.902 -3.240 -8.156 1.00 1.89 H new ATOM 0 HG21 THR A 572 13.204 -5.538 -7.591 1.00 1.74 H new ATOM 0 HG22 THR A 572 12.986 -5.988 -5.883 1.00 1.74 H new ATOM 0 HG23 THR A 572 11.577 -5.534 -6.871 1.00 1.74 H new ATOM 385 N GLY A 573 13.602 -2.191 -3.779 1.00 1.22 N ATOM 386 CA GLY A 573 14.045 -0.948 -3.202 1.00 1.36 C ATOM 387 C GLY A 573 15.464 -0.615 -3.577 1.00 1.72 C ATOM 388 O GLY A 573 16.281 -1.499 -3.858 1.00 2.20 O ATOM 0 H GLY A 573 14.223 -2.987 -3.637 1.00 1.22 H new ATOM 0 HA2 GLY A 573 13.387 -0.143 -3.530 1.00 1.36 H new ATOM 0 HA3 GLY A 573 13.963 -1.005 -2.117 1.00 1.36 H new ATOM 392 N VAL A 574 15.753 0.669 -3.564 1.00 1.77 N ATOM 393 CA VAL A 574 17.017 1.187 -4.043 1.00 2.23 C ATOM 394 C VAL A 574 17.695 1.966 -2.933 1.00 2.02 C ATOM 395 O VAL A 574 17.021 2.549 -2.084 1.00 1.69 O ATOM 396 CB VAL A 574 16.794 2.113 -5.264 1.00 2.72 C ATOM 397 CG1 VAL A 574 18.108 2.640 -5.819 1.00 3.24 C ATOM 398 CG2 VAL A 574 16.010 1.390 -6.349 1.00 2.97 C ATOM 0 H VAL A 574 15.115 1.386 -3.219 1.00 1.77 H new ATOM 0 HA VAL A 574 17.648 0.352 -4.347 1.00 2.23 H new ATOM 0 HB VAL A 574 16.213 2.970 -4.922 1.00 2.72 H new ATOM 0 HG11 VAL A 574 17.909 3.286 -6.674 1.00 3.24 H new ATOM 0 HG12 VAL A 574 18.626 3.209 -5.048 1.00 3.24 H new ATOM 0 HG13 VAL A 574 18.732 1.803 -6.133 1.00 3.24 H new ATOM 0 HG21 VAL A 574 15.864 2.057 -7.198 1.00 2.97 H new ATOM 0 HG22 VAL A 574 16.564 0.508 -6.672 1.00 2.97 H new ATOM 0 HG23 VAL A 574 15.040 1.086 -5.956 1.00 2.97 H new ATOM 408 N TYR A 575 19.012 1.954 -2.912 1.00 2.33 N ATOM 409 CA TYR A 575 19.739 2.744 -1.945 1.00 2.23 C ATOM 410 C TYR A 575 19.819 4.183 -2.428 1.00 2.39 C ATOM 411 O TYR A 575 20.390 4.462 -3.480 1.00 2.82 O ATOM 412 CB TYR A 575 21.139 2.175 -1.739 1.00 2.60 C ATOM 413 CG TYR A 575 21.961 2.947 -0.737 1.00 2.58 C ATOM 414 CD1 TYR A 575 23.144 3.568 -1.113 1.00 2.96 C ATOM 415 CD2 TYR A 575 21.547 3.059 0.583 1.00 2.65 C ATOM 416 CE1 TYR A 575 23.892 4.283 -0.194 1.00 3.02 C ATOM 417 CE2 TYR A 575 22.287 3.768 1.504 1.00 2.73 C ATOM 418 CZ TYR A 575 23.490 4.361 1.101 1.00 2.73 C ATOM 419 OH TYR A 575 24.192 5.094 2.035 1.00 2.89 O ATOM 0 H TYR A 575 19.595 1.410 -3.548 1.00 2.33 H new ATOM 0 HA TYR A 575 19.215 2.714 -0.990 1.00 2.23 H new ATOM 0 HB2 TYR A 575 21.057 1.139 -1.409 1.00 2.60 H new ATOM 0 HB3 TYR A 575 21.662 2.164 -2.695 1.00 2.60 H new ATOM 0 HD1 TYR A 575 23.485 3.492 -2.135 1.00 2.96 H new ATOM 0 HD2 TYR A 575 20.629 2.582 0.894 1.00 2.65 H new ATOM 0 HE1 TYR A 575 24.798 4.780 -0.507 1.00 3.02 H new ATOM 0 HE2 TYR A 575 21.944 3.865 2.523 1.00 2.73 H new ATOM 0 HH TYR A 575 23.746 5.028 2.905 1.00 2.89 H new ATOM 429 N ASP A 576 19.244 5.090 -1.663 1.00 2.18 N ATOM 430 CA ASP A 576 19.257 6.496 -2.013 1.00 2.47 C ATOM 431 C ASP A 576 20.446 7.178 -1.356 1.00 2.58 C ATOM 432 O ASP A 576 20.540 7.249 -0.133 1.00 2.48 O ATOM 433 CB ASP A 576 17.956 7.182 -1.607 1.00 2.55 C ATOM 434 CG ASP A 576 17.965 8.652 -1.965 1.00 2.97 C ATOM 435 OD1 ASP A 576 18.133 9.491 -1.050 1.00 3.34 O ATOM 436 OD2 ASP A 576 17.795 8.974 -3.156 1.00 3.31 O ATOM 0 H ASP A 576 18.760 4.877 -0.791 1.00 2.18 H new ATOM 0 HA ASP A 576 19.349 6.579 -3.096 1.00 2.47 H new ATOM 0 HB2 ASP A 576 17.117 6.692 -2.100 1.00 2.55 H new ATOM 0 HB3 ASP A 576 17.805 7.069 -0.533 1.00 2.55 H new ATOM 441 N GLU A 577 21.361 7.648 -2.184 1.00 3.04 N ATOM 442 CA GLU A 577 22.615 8.222 -1.718 1.00 3.38 C ATOM 443 C GLU A 577 22.406 9.556 -0.998 1.00 3.38 C ATOM 444 O GLU A 577 23.251 9.987 -0.213 1.00 3.60 O ATOM 445 CB GLU A 577 23.547 8.400 -2.910 1.00 4.06 C ATOM 446 CG GLU A 577 23.856 7.092 -3.629 1.00 4.31 C ATOM 447 CD GLU A 577 24.486 7.302 -4.987 1.00 5.14 C ATOM 448 OE1 GLU A 577 23.854 6.960 -6.007 1.00 5.59 O ATOM 449 OE2 GLU A 577 25.620 7.825 -5.037 1.00 5.47 O ATOM 0 H GLU A 577 21.258 7.644 -3.199 1.00 3.04 H new ATOM 0 HA GLU A 577 23.058 7.540 -0.993 1.00 3.38 H new ATOM 0 HB2 GLU A 577 23.095 9.097 -3.616 1.00 4.06 H new ATOM 0 HB3 GLU A 577 24.480 8.850 -2.570 1.00 4.06 H new ATOM 0 HG2 GLU A 577 24.526 6.493 -3.012 1.00 4.31 H new ATOM 0 HG3 GLU A 577 22.935 6.521 -3.746 1.00 4.31 H new ATOM 456 N GLU A 578 21.295 10.215 -1.286 1.00 3.37 N ATOM 457 CA GLU A 578 21.003 11.512 -0.693 1.00 3.52 C ATOM 458 C GLU A 578 20.519 11.378 0.750 1.00 3.20 C ATOM 459 O GLU A 578 21.004 12.079 1.642 1.00 3.42 O ATOM 460 CB GLU A 578 19.964 12.249 -1.534 1.00 3.97 C ATOM 461 CG GLU A 578 20.404 12.478 -2.970 1.00 4.38 C ATOM 462 CD GLU A 578 19.438 13.336 -3.749 1.00 4.75 C ATOM 463 OE1 GLU A 578 18.603 12.776 -4.493 1.00 5.11 O ATOM 464 OE2 GLU A 578 19.516 14.575 -3.626 1.00 5.00 O ATOM 0 H GLU A 578 20.579 9.873 -1.927 1.00 3.37 H new ATOM 0 HA GLU A 578 21.928 12.088 -0.677 1.00 3.52 H new ATOM 0 HB2 GLU A 578 19.035 11.679 -1.533 1.00 3.97 H new ATOM 0 HB3 GLU A 578 19.748 13.211 -1.070 1.00 3.97 H new ATOM 0 HG2 GLU A 578 21.386 12.951 -2.973 1.00 4.38 H new ATOM 0 HG3 GLU A 578 20.512 11.515 -3.470 1.00 4.38 H new ATOM 471 N SER A 579 19.568 10.481 0.974 1.00 2.95 N ATOM 472 CA SER A 579 19.038 10.243 2.311 1.00 2.96 C ATOM 473 C SER A 579 19.895 9.224 3.063 1.00 2.69 C ATOM 474 O SER A 579 19.887 9.177 4.293 1.00 3.05 O ATOM 475 CB SER A 579 17.586 9.762 2.220 1.00 3.28 C ATOM 476 OG SER A 579 17.492 8.584 1.441 1.00 3.06 O ATOM 0 H SER A 579 19.147 9.905 0.246 1.00 2.95 H new ATOM 0 HA SER A 579 19.065 11.180 2.867 1.00 2.96 H new ATOM 0 HB2 SER A 579 17.198 9.573 3.221 1.00 3.28 H new ATOM 0 HB3 SER A 579 16.967 10.544 1.780 1.00 3.28 H new ATOM 0 HG SER A 579 17.562 8.814 0.491 1.00 3.06 H new ATOM 482 N GLY A 580 20.640 8.416 2.312 1.00 2.44 N ATOM 483 CA GLY A 580 21.521 7.428 2.915 1.00 2.53 C ATOM 484 C GLY A 580 20.784 6.176 3.355 1.00 2.23 C ATOM 485 O GLY A 580 21.306 5.383 4.134 1.00 2.60 O ATOM 0 H GLY A 580 20.649 8.428 1.292 1.00 2.44 H new ATOM 0 HA2 GLY A 580 22.297 7.155 2.200 1.00 2.53 H new ATOM 0 HA3 GLY A 580 22.022 7.871 3.776 1.00 2.53 H new ATOM 489 N GLU A 581 19.578 5.985 2.839 1.00 1.75 N ATOM 490 CA GLU A 581 18.744 4.855 3.233 1.00 1.60 C ATOM 491 C GLU A 581 18.362 4.001 2.027 1.00 1.23 C ATOM 492 O GLU A 581 18.298 4.491 0.900 1.00 1.22 O ATOM 493 CB GLU A 581 17.454 5.357 3.887 1.00 1.80 C ATOM 494 CG GLU A 581 17.665 6.291 5.067 1.00 2.30 C ATOM 495 CD GLU A 581 18.260 5.613 6.288 1.00 2.67 C ATOM 496 OE1 GLU A 581 17.521 4.902 6.995 1.00 3.19 O ATOM 497 OE2 GLU A 581 19.478 5.752 6.518 1.00 2.99 O ATOM 0 H GLU A 581 19.153 6.599 2.144 1.00 1.75 H new ATOM 0 HA GLU A 581 19.322 4.253 3.935 1.00 1.60 H new ATOM 0 HB2 GLU A 581 16.857 5.873 3.134 1.00 1.80 H new ATOM 0 HB3 GLU A 581 16.873 4.497 4.220 1.00 1.80 H new ATOM 0 HG2 GLU A 581 18.321 7.106 4.760 1.00 2.30 H new ATOM 0 HG3 GLU A 581 16.709 6.737 5.341 1.00 2.30 H new ATOM 504 N TRP A 582 18.125 2.715 2.268 1.00 1.16 N ATOM 505 CA TRP A 582 17.454 1.876 1.285 1.00 0.93 C ATOM 506 C TRP A 582 15.977 2.194 1.350 1.00 0.75 C ATOM 507 O TRP A 582 15.396 2.214 2.433 1.00 0.89 O ATOM 508 CB TRP A 582 17.664 0.387 1.567 1.00 1.06 C ATOM 509 CG TRP A 582 19.048 -0.104 1.302 1.00 1.34 C ATOM 510 CD1 TRP A 582 20.114 -0.077 2.156 1.00 1.59 C ATOM 511 CD2 TRP A 582 19.508 -0.719 0.096 1.00 1.55 C ATOM 512 NE1 TRP A 582 21.212 -0.638 1.551 1.00 1.86 N ATOM 513 CE2 TRP A 582 20.865 -1.040 0.284 1.00 1.87 C ATOM 514 CE3 TRP A 582 18.902 -1.028 -1.126 1.00 1.62 C ATOM 515 CZ2 TRP A 582 21.624 -1.658 -0.706 1.00 2.21 C ATOM 516 CZ3 TRP A 582 19.654 -1.641 -2.107 1.00 2.03 C ATOM 517 CH2 TRP A 582 21.004 -1.951 -1.893 1.00 2.30 C ATOM 0 H TRP A 582 18.386 2.235 3.130 1.00 1.16 H new ATOM 0 HA TRP A 582 17.868 2.080 0.298 1.00 0.93 H new ATOM 0 HB2 TRP A 582 17.415 0.189 2.610 1.00 1.06 H new ATOM 0 HB3 TRP A 582 16.966 -0.187 0.958 1.00 1.06 H new ATOM 0 HD1 TRP A 582 20.096 0.326 3.158 1.00 1.59 H new ATOM 0 HE1 TRP A 582 22.135 -0.740 1.974 1.00 1.86 H new ATOM 0 HE3 TRP A 582 17.863 -0.791 -1.299 1.00 1.62 H new ATOM 0 HZ2 TRP A 582 22.665 -1.898 -0.545 1.00 2.21 H new ATOM 0 HZ3 TRP A 582 19.196 -1.886 -3.054 1.00 2.03 H new ATOM 0 HH2 TRP A 582 21.568 -2.431 -2.680 1.00 2.30 H new ATOM 528 N VAL A 583 15.364 2.447 0.216 1.00 0.62 N ATOM 529 CA VAL A 583 14.006 2.970 0.228 1.00 0.59 C ATOM 530 C VAL A 583 12.967 2.021 -0.386 1.00 0.48 C ATOM 531 O VAL A 583 13.184 1.424 -1.444 1.00 0.59 O ATOM 532 CB VAL A 583 13.928 4.335 -0.505 1.00 0.84 C ATOM 533 CG1 VAL A 583 14.901 5.340 0.096 1.00 1.11 C ATOM 534 CG2 VAL A 583 14.192 4.165 -1.994 1.00 0.98 C ATOM 0 H VAL A 583 15.768 2.305 -0.710 1.00 0.62 H new ATOM 0 HA VAL A 583 13.759 3.087 1.283 1.00 0.59 H new ATOM 0 HB VAL A 583 12.918 4.723 -0.375 1.00 0.84 H new ATOM 0 HG11 VAL A 583 14.823 6.287 -0.439 1.00 1.11 H new ATOM 0 HG12 VAL A 583 14.660 5.496 1.147 1.00 1.11 H new ATOM 0 HG13 VAL A 583 15.918 4.958 0.010 1.00 1.11 H new ATOM 0 HG21 VAL A 583 14.132 5.135 -2.487 1.00 0.98 H new ATOM 0 HG22 VAL A 583 15.186 3.744 -2.141 1.00 0.98 H new ATOM 0 HG23 VAL A 583 13.447 3.494 -2.421 1.00 0.98 H new ATOM 544 N TRP A 584 11.854 1.875 0.328 1.00 0.50 N ATOM 545 CA TRP A 584 10.610 1.339 -0.224 1.00 0.57 C ATOM 546 C TRP A 584 9.572 2.462 -0.231 1.00 0.52 C ATOM 547 O TRP A 584 9.029 2.820 0.816 1.00 0.64 O ATOM 548 CB TRP A 584 10.084 0.156 0.608 1.00 0.78 C ATOM 549 CG TRP A 584 10.792 -1.140 0.359 1.00 0.84 C ATOM 550 CD1 TRP A 584 11.748 -1.388 -0.581 1.00 0.62 C ATOM 551 CD2 TRP A 584 10.580 -2.372 1.052 1.00 1.31 C ATOM 552 NE1 TRP A 584 12.152 -2.698 -0.512 1.00 0.74 N ATOM 553 CE2 TRP A 584 11.448 -3.325 0.485 1.00 1.20 C ATOM 554 CE3 TRP A 584 9.737 -2.760 2.101 1.00 1.87 C ATOM 555 CZ2 TRP A 584 11.490 -4.644 0.929 1.00 1.60 C ATOM 556 CZ3 TRP A 584 9.790 -4.067 2.546 1.00 2.29 C ATOM 557 CH2 TRP A 584 10.661 -4.995 1.961 1.00 2.14 C ATOM 0 H TRP A 584 11.788 2.127 1.314 1.00 0.50 H new ATOM 0 HA TRP A 584 10.798 0.972 -1.233 1.00 0.57 H new ATOM 0 HB2 TRP A 584 10.170 0.405 1.666 1.00 0.78 H new ATOM 0 HB3 TRP A 584 9.023 0.023 0.397 1.00 0.78 H new ATOM 0 HD1 TRP A 584 12.132 -0.659 -1.279 1.00 0.62 H new ATOM 0 HE1 TRP A 584 12.859 -3.134 -1.104 1.00 0.74 H new ATOM 0 HE3 TRP A 584 9.059 -2.051 2.553 1.00 1.87 H new ATOM 0 HZ2 TRP A 584 12.153 -5.365 0.475 1.00 1.60 H new ATOM 0 HZ3 TRP A 584 9.150 -4.378 3.358 1.00 2.29 H new ATOM 0 HH2 TRP A 584 10.679 -6.009 2.332 1.00 2.14 H new ATOM 568 N LYS A 585 9.312 3.036 -1.403 1.00 0.51 N ATOM 569 CA LYS A 585 8.452 4.212 -1.496 1.00 0.51 C ATOM 570 C LYS A 585 6.977 3.830 -1.569 1.00 0.45 C ATOM 571 O LYS A 585 6.617 2.792 -2.129 1.00 0.57 O ATOM 572 CB LYS A 585 8.873 5.116 -2.675 1.00 0.73 C ATOM 573 CG LYS A 585 9.064 4.408 -4.017 1.00 1.56 C ATOM 574 CD LYS A 585 7.742 4.140 -4.714 1.00 2.54 C ATOM 575 CE LYS A 585 7.950 3.684 -6.148 1.00 3.48 C ATOM 576 NZ LYS A 585 8.621 4.731 -6.966 1.00 3.95 N ATOM 0 H LYS A 585 9.682 2.709 -2.296 1.00 0.51 H new ATOM 0 HA LYS A 585 8.581 4.789 -0.580 1.00 0.51 H new ATOM 0 HB2 LYS A 585 8.120 5.894 -2.799 1.00 0.73 H new ATOM 0 HB3 LYS A 585 9.806 5.614 -2.412 1.00 0.73 H new ATOM 0 HG2 LYS A 585 9.696 5.018 -4.662 1.00 1.56 H new ATOM 0 HG3 LYS A 585 9.587 3.465 -3.858 1.00 1.56 H new ATOM 0 HD2 LYS A 585 7.189 3.378 -4.166 1.00 2.54 H new ATOM 0 HD3 LYS A 585 7.134 5.045 -4.704 1.00 2.54 H new ATOM 0 HE2 LYS A 585 8.550 2.774 -6.157 1.00 3.48 H new ATOM 0 HE3 LYS A 585 6.987 3.435 -6.594 1.00 3.48 H new ATOM 0 HZ1 LYS A 585 8.421 4.566 -7.973 1.00 3.95 H new ATOM 0 HZ2 LYS A 585 8.264 5.668 -6.691 1.00 3.95 H new ATOM 0 HZ3 LYS A 585 9.648 4.691 -6.806 1.00 3.95 H new ATOM 590 N ASN A 586 6.138 4.676 -0.965 1.00 0.48 N ATOM 591 CA ASN A 586 4.696 4.445 -0.865 1.00 0.51 C ATOM 592 C ASN A 586 4.416 3.076 -0.265 1.00 0.39 C ATOM 593 O ASN A 586 3.533 2.358 -0.722 1.00 0.46 O ATOM 594 CB ASN A 586 3.979 4.573 -2.227 1.00 0.68 C ATOM 595 CG ASN A 586 4.228 5.910 -2.910 1.00 0.92 C ATOM 596 OD1 ASN A 586 5.203 6.075 -3.639 1.00 1.43 O ATOM 597 ND2 ASN A 586 3.325 6.861 -2.702 1.00 1.29 N ATOM 0 H ASN A 586 6.443 5.546 -0.529 1.00 0.48 H new ATOM 0 HA ASN A 586 4.300 5.222 -0.211 1.00 0.51 H new ATOM 0 HB2 ASN A 586 4.312 3.769 -2.883 1.00 0.68 H new ATOM 0 HB3 ASN A 586 2.907 4.441 -2.080 1.00 0.68 H new ATOM 0 HD21 ASN A 586 3.427 7.769 -3.155 1.00 1.29 H new ATOM 0 HD22 ASN A 586 2.529 6.683 -2.089 1.00 1.29 H new ATOM 604 N THR A 587 5.160 2.725 0.771 1.00 0.33 N ATOM 605 CA THR A 587 5.031 1.419 1.387 1.00 0.32 C ATOM 606 C THR A 587 4.523 1.545 2.822 1.00 0.30 C ATOM 607 O THR A 587 4.875 2.481 3.539 1.00 0.40 O ATOM 608 CB THR A 587 6.382 0.678 1.363 1.00 0.48 C ATOM 609 OG1 THR A 587 6.858 0.602 0.013 1.00 0.65 O ATOM 610 CG2 THR A 587 6.261 -0.726 1.944 1.00 0.56 C ATOM 0 H THR A 587 5.860 3.329 1.202 1.00 0.33 H new ATOM 0 HA THR A 587 4.305 0.842 0.814 1.00 0.32 H new ATOM 0 HB THR A 587 7.087 1.236 1.979 1.00 0.48 H new ATOM 0 HG1 THR A 587 6.960 -0.338 -0.245 1.00 0.65 H new ATOM 0 HG21 THR A 587 7.233 -1.219 1.911 1.00 0.56 H new ATOM 0 HG22 THR A 587 5.921 -0.664 2.978 1.00 0.56 H new ATOM 0 HG23 THR A 587 5.543 -1.301 1.360 1.00 0.56 H new ATOM 618 N ILE A 588 3.677 0.606 3.213 1.00 0.29 N ATOM 619 CA ILE A 588 3.099 0.575 4.543 1.00 0.30 C ATOM 620 C ILE A 588 3.110 -0.858 5.067 1.00 0.29 C ATOM 621 O ILE A 588 3.054 -1.809 4.287 1.00 0.32 O ATOM 622 CB ILE A 588 1.648 1.119 4.534 1.00 0.34 C ATOM 623 CG1 ILE A 588 1.118 1.275 5.959 1.00 0.65 C ATOM 624 CG2 ILE A 588 0.733 0.201 3.726 1.00 0.71 C ATOM 625 CD1 ILE A 588 -0.267 1.879 6.026 1.00 0.70 C ATOM 0 H ILE A 588 3.371 -0.159 2.612 1.00 0.29 H new ATOM 0 HA ILE A 588 3.696 1.213 5.195 1.00 0.30 H new ATOM 0 HB ILE A 588 1.659 2.101 4.061 1.00 0.34 H new ATOM 0 HG12 ILE A 588 1.103 0.298 6.441 1.00 0.65 H new ATOM 0 HG13 ILE A 588 1.806 1.901 6.527 1.00 0.65 H new ATOM 0 HG21 ILE A 588 -0.281 0.601 3.732 1.00 0.71 H new ATOM 0 HG22 ILE A 588 1.093 0.141 2.699 1.00 0.71 H new ATOM 0 HG23 ILE A 588 0.733 -0.795 4.169 1.00 0.71 H new ATOM 0 HD11 ILE A 588 -0.579 1.960 7.067 1.00 0.70 H new ATOM 0 HD12 ILE A 588 -0.254 2.870 5.573 1.00 0.70 H new ATOM 0 HD13 ILE A 588 -0.968 1.243 5.486 1.00 0.70 H new ATOM 637 N GLU A 589 3.210 -1.007 6.373 1.00 0.32 N ATOM 638 CA GLU A 589 3.164 -2.318 6.990 1.00 0.31 C ATOM 639 C GLU A 589 1.874 -2.450 7.781 1.00 0.34 C ATOM 640 O GLU A 589 1.579 -1.627 8.650 1.00 0.45 O ATOM 641 CB GLU A 589 4.393 -2.537 7.887 1.00 0.42 C ATOM 642 CG GLU A 589 4.465 -3.917 8.539 1.00 0.48 C ATOM 643 CD GLU A 589 3.801 -3.966 9.905 1.00 0.79 C ATOM 644 OE1 GLU A 589 2.632 -4.392 9.984 1.00 1.35 O ATOM 645 OE2 GLU A 589 4.440 -3.563 10.898 1.00 1.25 O ATOM 0 H GLU A 589 3.324 -0.234 7.029 1.00 0.32 H new ATOM 0 HA GLU A 589 3.185 -3.087 6.217 1.00 0.31 H new ATOM 0 HB2 GLU A 589 5.293 -2.383 7.292 1.00 0.42 H new ATOM 0 HB3 GLU A 589 4.395 -1.779 8.670 1.00 0.42 H new ATOM 0 HG2 GLU A 589 3.989 -4.647 7.884 1.00 0.48 H new ATOM 0 HG3 GLU A 589 5.510 -4.211 8.639 1.00 0.48 H new ATOM 652 N VAL A 590 1.094 -3.463 7.442 1.00 0.33 N ATOM 653 CA VAL A 590 -0.163 -3.727 8.116 1.00 0.43 C ATOM 654 C VAL A 590 -0.198 -5.167 8.611 1.00 0.43 C ATOM 655 O VAL A 590 -0.137 -6.111 7.817 1.00 0.44 O ATOM 656 CB VAL A 590 -1.378 -3.480 7.190 1.00 0.55 C ATOM 657 CG1 VAL A 590 -2.687 -3.727 7.927 1.00 0.65 C ATOM 658 CG2 VAL A 590 -1.342 -2.072 6.617 1.00 0.64 C ATOM 0 H VAL A 590 1.314 -4.122 6.695 1.00 0.33 H new ATOM 0 HA VAL A 590 -0.230 -3.038 8.958 1.00 0.43 H new ATOM 0 HB VAL A 590 -1.318 -4.188 6.363 1.00 0.55 H new ATOM 0 HG11 VAL A 590 -3.524 -3.546 7.253 1.00 0.65 H new ATOM 0 HG12 VAL A 590 -2.719 -4.759 8.276 1.00 0.65 H new ATOM 0 HG13 VAL A 590 -2.757 -3.053 8.781 1.00 0.65 H new ATOM 0 HG21 VAL A 590 -2.205 -1.921 5.969 1.00 0.64 H new ATOM 0 HG22 VAL A 590 -1.367 -1.347 7.431 1.00 0.64 H new ATOM 0 HG23 VAL A 590 -0.427 -1.937 6.040 1.00 0.64 H new ATOM 668 N ASN A 591 -0.290 -5.319 9.928 1.00 0.51 N ATOM 669 CA ASN A 591 -0.394 -6.626 10.573 1.00 0.58 C ATOM 670 C ASN A 591 0.811 -7.508 10.217 1.00 0.52 C ATOM 671 O ASN A 591 0.673 -8.705 9.960 1.00 0.60 O ATOM 672 CB ASN A 591 -1.710 -7.317 10.168 1.00 0.69 C ATOM 673 CG ASN A 591 -2.180 -8.369 11.171 1.00 1.16 C ATOM 674 OD1 ASN A 591 -1.251 -9.101 11.773 1.00 2.03 O flip ATOM 675 ND2 ASN A 591 -3.383 -8.545 11.376 1.00 1.55 N flip ATOM 0 H ASN A 591 -0.295 -4.536 10.582 1.00 0.51 H new ATOM 0 HA ASN A 591 -0.396 -6.478 11.653 1.00 0.58 H new ATOM 0 HB2 ASN A 591 -2.488 -6.562 10.055 1.00 0.69 H new ATOM 0 HB3 ASN A 591 -1.579 -7.788 9.194 1.00 0.69 H new ATOM 0 HD21 ASN A 591 -4.072 -7.965 10.897 1.00 1.55 H new ATOM 0 HD22 ASN A 591 -3.689 -9.270 12.024 1.00 1.55 H new ATOM 682 N GLY A 592 1.989 -6.906 10.191 1.00 0.49 N ATOM 683 CA GLY A 592 3.204 -7.658 9.951 1.00 0.54 C ATOM 684 C GLY A 592 3.424 -7.954 8.484 1.00 0.51 C ATOM 685 O GLY A 592 4.239 -8.807 8.131 1.00 0.62 O ATOM 0 H GLY A 592 2.127 -5.905 10.332 1.00 0.49 H new ATOM 0 HA2 GLY A 592 4.056 -7.098 10.337 1.00 0.54 H new ATOM 0 HA3 GLY A 592 3.162 -8.596 10.505 1.00 0.54 H new ATOM 689 N LYS A 593 2.673 -7.273 7.631 1.00 0.42 N ATOM 690 CA LYS A 593 2.771 -7.482 6.196 1.00 0.46 C ATOM 691 C LYS A 593 2.966 -6.161 5.471 1.00 0.36 C ATOM 692 O LYS A 593 2.349 -5.155 5.811 1.00 0.33 O ATOM 693 CB LYS A 593 1.521 -8.191 5.672 1.00 0.61 C ATOM 694 CG LYS A 593 1.365 -9.617 6.177 1.00 0.82 C ATOM 695 CD LYS A 593 -0.021 -10.168 5.876 1.00 1.48 C ATOM 696 CE LYS A 593 -1.089 -9.457 6.689 1.00 2.13 C ATOM 697 NZ LYS A 593 -2.443 -10.015 6.437 1.00 2.78 N ATOM 0 H LYS A 593 1.988 -6.570 7.909 1.00 0.42 H new ATOM 0 HA LYS A 593 3.639 -8.113 6.004 1.00 0.46 H new ATOM 0 HB2 LYS A 593 0.641 -7.616 5.960 1.00 0.61 H new ATOM 0 HB3 LYS A 593 1.552 -8.203 4.582 1.00 0.61 H new ATOM 0 HG2 LYS A 593 2.119 -10.253 5.713 1.00 0.82 H new ATOM 0 HG3 LYS A 593 1.543 -9.645 7.252 1.00 0.82 H new ATOM 0 HD2 LYS A 593 -0.236 -10.056 4.813 1.00 1.48 H new ATOM 0 HD3 LYS A 593 -0.045 -11.235 6.095 1.00 1.48 H new ATOM 0 HE2 LYS A 593 -0.854 -9.542 7.750 1.00 2.13 H new ATOM 0 HE3 LYS A 593 -1.083 -8.395 6.445 1.00 2.13 H new ATOM 0 HZ1 LYS A 593 -3.142 -9.502 7.011 1.00 2.78 H new ATOM 0 HZ2 LYS A 593 -2.679 -9.911 5.429 1.00 2.78 H new ATOM 0 HZ3 LYS A 593 -2.457 -11.023 6.694 1.00 2.78 H new ATOM 711 N TYR A 594 3.819 -6.173 4.463 1.00 0.43 N ATOM 712 CA TYR A 594 4.144 -4.967 3.727 1.00 0.40 C ATOM 713 C TYR A 594 3.278 -4.836 2.481 1.00 0.39 C ATOM 714 O TYR A 594 3.070 -5.804 1.746 1.00 0.48 O ATOM 715 CB TYR A 594 5.625 -4.951 3.341 1.00 0.53 C ATOM 716 CG TYR A 594 6.554 -4.896 4.532 1.00 0.63 C ATOM 717 CD1 TYR A 594 6.868 -3.687 5.140 1.00 1.35 C ATOM 718 CD2 TYR A 594 7.132 -6.055 5.038 1.00 1.37 C ATOM 719 CE1 TYR A 594 7.729 -3.631 6.216 1.00 1.44 C ATOM 720 CE2 TYR A 594 7.992 -6.009 6.119 1.00 1.45 C ATOM 721 CZ TYR A 594 8.237 -4.794 6.742 1.00 0.92 C ATOM 722 OH TYR A 594 9.153 -4.738 7.772 1.00 1.09 O ATOM 0 H TYR A 594 4.301 -7.010 4.135 1.00 0.43 H new ATOM 0 HA TYR A 594 3.942 -4.116 4.378 1.00 0.40 H new ATOM 0 HB2 TYR A 594 5.850 -5.842 2.755 1.00 0.53 H new ATOM 0 HB3 TYR A 594 5.817 -4.091 2.700 1.00 0.53 H new ATOM 0 HD1 TYR A 594 6.430 -2.775 4.763 1.00 1.35 H new ATOM 0 HD2 TYR A 594 6.905 -7.006 4.579 1.00 1.37 H new ATOM 0 HE1 TYR A 594 8.003 -2.677 6.643 1.00 1.44 H new ATOM 0 HE2 TYR A 594 8.469 -6.910 6.475 1.00 1.45 H new ATOM 0 HH TYR A 594 9.412 -5.647 8.030 1.00 1.09 H new ATOM 732 N PHE A 595 2.765 -3.635 2.271 1.00 0.34 N ATOM 733 CA PHE A 595 1.968 -3.312 1.100 1.00 0.36 C ATOM 734 C PHE A 595 2.307 -1.902 0.651 1.00 0.34 C ATOM 735 O PHE A 595 2.932 -1.150 1.391 1.00 0.37 O ATOM 736 CB PHE A 595 0.463 -3.352 1.413 1.00 0.42 C ATOM 737 CG PHE A 595 -0.049 -4.637 2.008 1.00 0.44 C ATOM 738 CD1 PHE A 595 -0.539 -5.649 1.198 1.00 1.30 C ATOM 739 CD2 PHE A 595 -0.068 -4.815 3.382 1.00 1.25 C ATOM 740 CE1 PHE A 595 -1.036 -6.814 1.748 1.00 1.32 C ATOM 741 CE2 PHE A 595 -0.559 -5.980 3.937 1.00 1.31 C ATOM 742 CZ PHE A 595 -1.046 -6.981 3.118 1.00 0.62 C ATOM 0 H PHE A 595 2.891 -2.852 2.913 1.00 0.34 H new ATOM 0 HA PHE A 595 2.192 -4.048 0.328 1.00 0.36 H new ATOM 0 HB2 PHE A 595 0.232 -2.538 2.100 1.00 0.42 H new ATOM 0 HB3 PHE A 595 -0.086 -3.156 0.492 1.00 0.42 H new ATOM 0 HD1 PHE A 595 -0.532 -5.525 0.125 1.00 1.30 H new ATOM 0 HD2 PHE A 595 0.306 -4.033 4.027 1.00 1.25 H new ATOM 0 HE1 PHE A 595 -1.417 -7.595 1.106 1.00 1.32 H new ATOM 0 HE2 PHE A 595 -0.562 -6.109 5.009 1.00 1.31 H new ATOM 0 HZ PHE A 595 -1.434 -7.892 3.549 1.00 0.62 H new ATOM 752 N HIS A 596 1.914 -1.541 -0.556 1.00 0.35 N ATOM 753 CA HIS A 596 1.941 -0.141 -0.942 1.00 0.33 C ATOM 754 C HIS A 596 0.875 0.596 -0.141 1.00 0.31 C ATOM 755 O HIS A 596 -0.276 0.161 -0.087 1.00 0.38 O ATOM 756 CB HIS A 596 1.666 0.045 -2.439 1.00 0.39 C ATOM 757 CG HIS A 596 2.799 -0.337 -3.343 1.00 0.38 C ATOM 758 ND1 HIS A 596 2.606 -1.181 -4.413 1.00 0.43 N ATOM 759 CD2 HIS A 596 4.093 0.065 -3.321 1.00 0.50 C ATOM 760 CE1 HIS A 596 3.784 -1.276 -5.014 1.00 0.53 C ATOM 761 NE2 HIS A 596 4.711 -0.537 -4.387 1.00 0.59 N ATOM 0 H HIS A 596 1.578 -2.183 -1.274 1.00 0.35 H new ATOM 0 HA HIS A 596 2.935 0.256 -0.737 1.00 0.33 H new ATOM 0 HB2 HIS A 596 0.791 -0.546 -2.709 1.00 0.39 H new ATOM 0 HB3 HIS A 596 1.413 1.090 -2.620 1.00 0.39 H new ATOM 0 HD2 HIS A 596 4.549 0.731 -2.603 1.00 0.50 H new ATOM 0 HE1 HIS A 596 3.973 -1.872 -5.895 1.00 0.53 H new ATOM 0 HE2 HIS A 596 5.691 -0.441 -4.653 1.00 0.59 H new ATOM 769 N SER A 597 1.266 1.705 0.475 1.00 0.30 N ATOM 770 CA SER A 597 0.354 2.523 1.267 1.00 0.32 C ATOM 771 C SER A 597 -0.774 3.036 0.387 1.00 0.33 C ATOM 772 O SER A 597 -1.893 3.251 0.841 1.00 0.42 O ATOM 773 CB SER A 597 1.119 3.691 1.895 1.00 0.38 C ATOM 774 OG SER A 597 0.276 4.496 2.703 1.00 1.13 O ATOM 0 H SER A 597 2.221 2.062 0.440 1.00 0.30 H new ATOM 0 HA SER A 597 -0.075 1.918 2.065 1.00 0.32 H new ATOM 0 HB2 SER A 597 1.941 3.305 2.498 1.00 0.38 H new ATOM 0 HB3 SER A 597 1.560 4.302 1.108 1.00 0.38 H new ATOM 0 HG SER A 597 0.797 5.231 3.089 1.00 1.13 H new ATOM 780 N THR A 598 -0.450 3.222 -0.882 1.00 0.31 N ATOM 781 CA THR A 598 -1.418 3.607 -1.889 1.00 0.36 C ATOM 782 C THR A 598 -2.443 2.485 -2.118 1.00 0.38 C ATOM 783 O THR A 598 -3.622 2.741 -2.348 1.00 0.47 O ATOM 784 CB THR A 598 -0.679 3.951 -3.200 1.00 0.45 C ATOM 785 OG1 THR A 598 0.229 5.033 -2.963 1.00 1.40 O ATOM 786 CG2 THR A 598 -1.646 4.331 -4.315 1.00 1.33 C ATOM 0 H THR A 598 0.498 3.109 -1.242 1.00 0.31 H new ATOM 0 HA THR A 598 -1.963 4.486 -1.544 1.00 0.36 H new ATOM 0 HB THR A 598 -0.135 3.063 -3.521 1.00 0.45 H new ATOM 0 HG1 THR A 598 0.701 5.252 -3.794 1.00 1.40 H new ATOM 0 HG21 THR A 598 -1.085 4.565 -5.219 1.00 1.33 H new ATOM 0 HG22 THR A 598 -2.320 3.497 -4.512 1.00 1.33 H new ATOM 0 HG23 THR A 598 -2.226 5.203 -4.012 1.00 1.33 H new ATOM 794 N CYS A 599 -1.984 1.241 -2.015 1.00 0.40 N ATOM 795 CA CYS A 599 -2.844 0.080 -2.246 1.00 0.52 C ATOM 796 C CYS A 599 -3.809 -0.175 -1.091 1.00 0.59 C ATOM 797 O CYS A 599 -4.895 -0.699 -1.305 1.00 0.81 O ATOM 798 CB CYS A 599 -2.013 -1.174 -2.497 1.00 0.65 C ATOM 799 SG CYS A 599 -0.987 -1.102 -4.000 1.00 0.80 S ATOM 0 H CYS A 599 -1.021 1.009 -1.773 1.00 0.40 H new ATOM 0 HA CYS A 599 -3.435 0.311 -3.132 1.00 0.52 H new ATOM 0 HB2 CYS A 599 -1.366 -1.345 -1.637 1.00 0.65 H new ATOM 0 HB3 CYS A 599 -2.682 -2.031 -2.568 1.00 0.65 H new ATOM 804 N TYR A 600 -3.402 0.162 0.133 1.00 0.72 N ATOM 805 CA TYR A 600 -4.248 -0.078 1.304 1.00 0.76 C ATOM 806 C TYR A 600 -5.548 0.715 1.176 1.00 0.92 C ATOM 807 O TYR A 600 -6.617 0.261 1.580 1.00 1.32 O ATOM 808 CB TYR A 600 -3.508 0.289 2.598 1.00 1.23 C ATOM 809 CG TYR A 600 -4.307 -0.001 3.854 1.00 1.21 C ATOM 810 CD1 TYR A 600 -4.951 1.028 4.535 1.00 1.54 C ATOM 811 CD2 TYR A 600 -4.412 -1.289 4.362 1.00 1.81 C ATOM 812 CE1 TYR A 600 -5.673 0.783 5.685 1.00 1.58 C ATOM 813 CE2 TYR A 600 -5.138 -1.544 5.512 1.00 1.88 C ATOM 814 CZ TYR A 600 -5.785 -0.562 6.143 1.00 1.34 C ATOM 815 OH TYR A 600 -6.469 -0.752 7.325 1.00 1.50 O ATOM 0 H TYR A 600 -2.503 0.597 0.339 1.00 0.72 H new ATOM 0 HA TYR A 600 -4.489 -1.140 1.351 1.00 0.76 H new ATOM 0 HB2 TYR A 600 -2.569 -0.262 2.639 1.00 1.23 H new ATOM 0 HB3 TYR A 600 -3.255 1.349 2.574 1.00 1.23 H new ATOM 0 HD1 TYR A 600 -4.884 2.037 4.156 1.00 1.54 H new ATOM 0 HD2 TYR A 600 -3.920 -2.104 3.852 1.00 1.81 H new ATOM 0 HE1 TYR A 600 -6.142 1.592 6.226 1.00 1.58 H new ATOM 0 HE2 TYR A 600 -5.182 -2.550 5.904 1.00 1.88 H new ATOM 0 HH TYR A 600 -6.486 -1.707 7.543 1.00 1.50 H new ATOM 825 N HIS A 601 -5.435 1.898 0.599 1.00 1.32 N ATOM 826 CA HIS A 601 -6.591 2.739 0.325 1.00 2.05 C ATOM 827 C HIS A 601 -7.489 2.086 -0.738 1.00 2.31 C ATOM 828 O HIS A 601 -8.715 2.179 -0.674 1.00 2.87 O ATOM 829 CB HIS A 601 -6.113 4.125 -0.121 1.00 2.65 C ATOM 830 CG HIS A 601 -7.211 5.073 -0.482 1.00 3.21 C ATOM 831 ND1 HIS A 601 -7.880 5.797 0.472 1.00 3.75 N ATOM 832 CD2 HIS A 601 -7.710 5.373 -1.700 1.00 3.78 C ATOM 833 CE1 HIS A 601 -8.768 6.522 -0.183 1.00 4.41 C ATOM 834 NE2 HIS A 601 -8.706 6.299 -1.505 1.00 4.52 N ATOM 0 H HIS A 601 -4.545 2.303 0.308 1.00 1.32 H new ATOM 0 HA HIS A 601 -7.186 2.851 1.231 1.00 2.05 H new ATOM 0 HB2 HIS A 601 -5.519 4.565 0.680 1.00 2.65 H new ATOM 0 HB3 HIS A 601 -5.453 4.009 -0.981 1.00 2.65 H new ATOM 0 HD2 HIS A 601 -7.388 4.964 -2.646 1.00 3.78 H new ATOM 0 HE1 HIS A 601 -9.458 7.208 0.286 1.00 4.41 H new ATOM 0 HE2 HIS A 601 -9.285 6.732 -2.224 1.00 4.52 H new ATOM 842 N GLU A 602 -6.864 1.394 -1.690 1.00 2.11 N ATOM 843 CA GLU A 602 -7.582 0.712 -2.770 1.00 2.52 C ATOM 844 C GLU A 602 -8.460 -0.415 -2.217 1.00 2.51 C ATOM 845 O GLU A 602 -9.578 -0.631 -2.687 1.00 3.03 O ATOM 846 CB GLU A 602 -6.565 0.185 -3.811 1.00 2.62 C ATOM 847 CG GLU A 602 -6.699 -1.293 -4.199 1.00 2.43 C ATOM 848 CD GLU A 602 -7.860 -1.577 -5.139 1.00 3.14 C ATOM 849 OE1 GLU A 602 -8.531 -2.620 -4.970 1.00 3.38 O ATOM 850 OE2 GLU A 602 -8.126 -0.745 -6.032 1.00 3.85 O ATOM 0 H GLU A 602 -5.850 1.290 -1.736 1.00 2.11 H new ATOM 0 HA GLU A 602 -8.248 1.420 -3.263 1.00 2.52 H new ATOM 0 HB2 GLU A 602 -6.657 0.787 -4.715 1.00 2.62 H new ATOM 0 HB3 GLU A 602 -5.560 0.347 -3.421 1.00 2.62 H new ATOM 0 HG2 GLU A 602 -5.773 -1.621 -4.671 1.00 2.43 H new ATOM 0 HG3 GLU A 602 -6.823 -1.887 -3.294 1.00 2.43 H new ATOM 857 N THR A 603 -7.972 -1.097 -1.192 1.00 2.11 N ATOM 858 CA THR A 603 -8.719 -2.201 -0.599 1.00 2.36 C ATOM 859 C THR A 603 -9.684 -1.688 0.470 1.00 2.86 C ATOM 860 O THR A 603 -10.565 -2.424 0.929 1.00 3.30 O ATOM 861 CB THR A 603 -7.777 -3.271 0.000 1.00 2.18 C ATOM 862 OG1 THR A 603 -8.523 -4.419 0.417 1.00 2.46 O ATOM 863 CG2 THR A 603 -7.002 -2.730 1.189 1.00 2.65 C ATOM 0 H THR A 603 -7.070 -0.909 -0.755 1.00 2.11 H new ATOM 0 HA THR A 603 -9.294 -2.671 -1.397 1.00 2.36 H new ATOM 0 HB THR A 603 -7.071 -3.551 -0.782 1.00 2.18 H new ATOM 0 HG1 THR A 603 -9.455 -4.163 0.577 1.00 2.46 H new ATOM 0 HG21 THR A 603 -6.351 -3.510 1.584 1.00 2.65 H new ATOM 0 HG22 THR A 603 -6.399 -1.879 0.873 1.00 2.65 H new ATOM 0 HG23 THR A 603 -7.700 -2.413 1.964 1.00 2.65 H new TER 871 THR A 603 HETATM 872 ZN ZN A 701 0.919 -2.265 -5.001 1.00 0.42 ZN