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 550 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 579 SER OG : rot -97:sc= 1.14 USER MOD Single : A 549 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 556 THR OG1 : rot 180:sc= 0.0222 USER MOD Single : A 557 SER OG : rot 180:sc= 0 USER MOD Single : A 558 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 560 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 563 LYS NZ :NH3+ 173:sc= -0.002 (180deg=-0.0702) USER MOD Single : A 568 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 570 THR OG1 : rot 180:sc= -0.078 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 585 LYS NZ :NH3+ -153:sc= -0.0636 (180deg=-0.446) USER MOD Single : A 586 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 587 THR OG1 : rot -140:sc= 0 USER MOD Single : A 591 ASN : amide:sc=0.000812 X(o=0.00081,f=0) USER MOD Single : A 593 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00554) USER MOD Single : A 594 TYR OH : rot 80:sc= 0.0865 USER MOD Single : A 597 SER OG : rot 180:sc= 0 USER MOD Single : A 598 THR OG1 : rot 180:sc= -0.0906 USER MOD Single : A 600 TYR OH : rot 180:sc= 0 USER MOD Single : A 601 HIS : no HD1:sc= -0.299 X(o=-0.3,f=0.013) USER MOD Single : A 603 THR OG1 : rot -2:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 548 4.025 10.446 1.411 1.00 3.09 N ATOM 2 CA GLY A 548 5.394 10.425 0.933 1.00 3.16 C ATOM 3 C GLY A 548 6.333 9.717 1.889 1.00 2.99 C ATOM 4 O GLY A 548 7.550 9.793 1.750 1.00 3.20 O ATOM 0 HA2 GLY A 548 5.429 9.931 -0.038 1.00 3.16 H new ATOM 0 HA3 GLY A 548 5.738 11.448 0.782 1.00 3.16 H new ATOM 8 N LYS A 549 5.756 9.035 2.869 1.00 2.86 N ATOM 9 CA LYS A 549 6.535 8.273 3.836 1.00 2.83 C ATOM 10 C LYS A 549 7.138 7.047 3.169 1.00 2.11 C ATOM 11 O LYS A 549 6.518 6.440 2.295 1.00 1.90 O ATOM 12 CB LYS A 549 5.656 7.841 5.010 1.00 3.31 C ATOM 13 CG LYS A 549 5.056 9.005 5.785 1.00 4.11 C ATOM 14 CD LYS A 549 6.122 9.823 6.504 1.00 4.62 C ATOM 15 CE LYS A 549 6.814 9.018 7.594 1.00 5.30 C ATOM 16 NZ LYS A 549 7.793 9.838 8.356 1.00 5.90 N ATOM 0 H LYS A 549 4.747 8.994 3.016 1.00 2.86 H new ATOM 0 HA LYS A 549 7.336 8.909 4.212 1.00 2.83 H new ATOM 0 HB2 LYS A 549 4.849 7.211 4.636 1.00 3.31 H new ATOM 0 HB3 LYS A 549 6.249 7.230 5.691 1.00 3.31 H new ATOM 0 HG2 LYS A 549 4.504 9.650 5.101 1.00 4.11 H new ATOM 0 HG3 LYS A 549 4.339 8.625 6.513 1.00 4.11 H new ATOM 0 HD2 LYS A 549 6.862 10.169 5.783 1.00 4.62 H new ATOM 0 HD3 LYS A 549 5.665 10.710 6.942 1.00 4.62 H new ATOM 0 HE2 LYS A 549 6.066 8.617 8.278 1.00 5.30 H new ATOM 0 HE3 LYS A 549 7.326 8.166 7.146 1.00 5.30 H new ATOM 0 HZ1 LYS A 549 8.242 9.251 9.088 1.00 5.90 H new ATOM 0 HZ2 LYS A 549 8.521 10.200 7.708 1.00 5.90 H new ATOM 0 HZ3 LYS A 549 7.302 10.637 8.805 1.00 5.90 H new ATOM 30 N TYR A 550 8.345 6.699 3.575 1.00 1.94 N ATOM 31 CA TYR A 550 9.003 5.513 3.064 1.00 1.39 C ATOM 32 C TYR A 550 9.430 4.637 4.226 1.00 1.35 C ATOM 33 O TYR A 550 9.549 5.110 5.358 1.00 1.69 O ATOM 34 CB TYR A 550 10.216 5.875 2.193 1.00 1.47 C ATOM 35 CG TYR A 550 11.456 6.307 2.960 1.00 1.76 C ATOM 36 CD1 TYR A 550 12.456 5.388 3.270 1.00 2.03 C ATOM 37 CD2 TYR A 550 11.637 7.629 3.357 1.00 2.30 C ATOM 38 CE1 TYR A 550 13.598 5.770 3.949 1.00 2.32 C ATOM 39 CE2 TYR A 550 12.778 8.018 4.042 1.00 2.61 C ATOM 40 CZ TYR A 550 13.755 7.086 4.334 1.00 2.43 C ATOM 41 OH TYR A 550 14.891 7.470 5.008 1.00 2.79 O ATOM 0 H TYR A 550 8.890 7.223 4.259 1.00 1.94 H new ATOM 0 HA TYR A 550 8.299 4.969 2.434 1.00 1.39 H new ATOM 0 HB2 TYR A 550 10.471 5.013 1.577 1.00 1.47 H new ATOM 0 HB3 TYR A 550 9.929 6.678 1.514 1.00 1.47 H new ATOM 0 HD1 TYR A 550 12.337 4.356 2.974 1.00 2.03 H new ATOM 0 HD2 TYR A 550 10.878 8.362 3.128 1.00 2.30 H new ATOM 0 HE1 TYR A 550 14.363 5.043 4.177 1.00 2.32 H new ATOM 0 HE2 TYR A 550 12.903 9.047 4.346 1.00 2.61 H new ATOM 0 HH TYR A 550 14.846 8.429 5.205 1.00 2.79 H new ATOM 51 N VAL A 551 9.656 3.375 3.945 1.00 1.06 N ATOM 52 CA VAL A 551 10.121 2.443 4.951 1.00 1.12 C ATOM 53 C VAL A 551 11.478 1.910 4.531 1.00 0.95 C ATOM 54 O VAL A 551 11.675 1.560 3.367 1.00 0.76 O ATOM 55 CB VAL A 551 9.139 1.258 5.122 1.00 1.29 C ATOM 56 CG1 VAL A 551 9.607 0.311 6.220 1.00 1.52 C ATOM 57 CG2 VAL A 551 7.735 1.762 5.424 1.00 1.44 C ATOM 0 H VAL A 551 9.525 2.965 3.020 1.00 1.06 H new ATOM 0 HA VAL A 551 10.188 2.967 5.905 1.00 1.12 H new ATOM 0 HB VAL A 551 9.117 0.706 4.182 1.00 1.29 H new ATOM 0 HG11 VAL A 551 8.898 -0.511 6.318 1.00 1.52 H new ATOM 0 HG12 VAL A 551 10.590 -0.085 5.964 1.00 1.52 H new ATOM 0 HG13 VAL A 551 9.668 0.851 7.165 1.00 1.52 H new ATOM 0 HG21 VAL A 551 7.061 0.913 5.540 1.00 1.44 H new ATOM 0 HG22 VAL A 551 7.748 2.344 6.345 1.00 1.44 H new ATOM 0 HG23 VAL A 551 7.389 2.390 4.603 1.00 1.44 H new ATOM 67 N VAL A 552 12.419 1.892 5.460 1.00 1.09 N ATOM 68 CA VAL A 552 13.751 1.392 5.179 1.00 1.03 C ATOM 69 C VAL A 552 13.680 -0.097 4.869 1.00 1.04 C ATOM 70 O VAL A 552 13.061 -0.857 5.615 1.00 1.24 O ATOM 71 CB VAL A 552 14.701 1.624 6.368 1.00 1.25 C ATOM 72 CG1 VAL A 552 16.101 1.125 6.055 1.00 1.21 C ATOM 73 CG2 VAL A 552 14.746 3.092 6.746 1.00 1.38 C ATOM 0 H VAL A 552 12.283 2.219 6.417 1.00 1.09 H new ATOM 0 HA VAL A 552 14.143 1.936 4.320 1.00 1.03 H new ATOM 0 HB VAL A 552 14.313 1.057 7.214 1.00 1.25 H new ATOM 0 HG11 VAL A 552 16.750 1.302 6.912 1.00 1.21 H new ATOM 0 HG12 VAL A 552 16.067 0.057 5.840 1.00 1.21 H new ATOM 0 HG13 VAL A 552 16.492 1.658 5.188 1.00 1.21 H new ATOM 0 HG21 VAL A 552 15.424 3.230 7.588 1.00 1.38 H new ATOM 0 HG22 VAL A 552 15.100 3.676 5.896 1.00 1.38 H new ATOM 0 HG23 VAL A 552 13.747 3.427 7.026 1.00 1.38 H new ATOM 83 N VAL A 553 14.308 -0.497 3.766 1.00 0.91 N ATOM 84 CA VAL A 553 14.240 -1.877 3.303 1.00 1.01 C ATOM 85 C VAL A 553 14.775 -2.825 4.362 1.00 1.28 C ATOM 86 O VAL A 553 15.917 -2.707 4.797 1.00 1.38 O ATOM 87 CB VAL A 553 15.028 -2.074 1.991 1.00 0.94 C ATOM 88 CG1 VAL A 553 14.953 -3.518 1.527 1.00 1.13 C ATOM 89 CG2 VAL A 553 14.506 -1.145 0.907 1.00 0.77 C ATOM 0 H VAL A 553 14.870 0.117 3.177 1.00 0.91 H new ATOM 0 HA VAL A 553 13.191 -2.102 3.113 1.00 1.01 H new ATOM 0 HB VAL A 553 16.072 -1.829 2.186 1.00 0.94 H new ATOM 0 HG11 VAL A 553 15.516 -3.632 0.601 1.00 1.13 H new ATOM 0 HG12 VAL A 553 15.377 -4.168 2.292 1.00 1.13 H new ATOM 0 HG13 VAL A 553 13.912 -3.791 1.355 1.00 1.13 H new ATOM 0 HG21 VAL A 553 15.075 -1.300 -0.010 1.00 0.77 H new ATOM 0 HG22 VAL A 553 13.453 -1.358 0.721 1.00 0.77 H new ATOM 0 HG23 VAL A 553 14.615 -0.110 1.231 1.00 0.77 H new ATOM 99 N PRO A 554 13.929 -3.767 4.796 1.00 1.48 N ATOM 100 CA PRO A 554 14.271 -4.722 5.852 1.00 1.79 C ATOM 101 C PRO A 554 15.508 -5.549 5.522 1.00 1.89 C ATOM 102 O PRO A 554 15.649 -6.082 4.421 1.00 1.85 O ATOM 103 CB PRO A 554 13.036 -5.628 5.935 1.00 1.98 C ATOM 104 CG PRO A 554 11.928 -4.835 5.330 1.00 1.83 C ATOM 105 CD PRO A 554 12.559 -3.944 4.298 1.00 1.49 C ATOM 0 HA PRO A 554 14.511 -4.214 6.786 1.00 1.79 H new ATOM 0 HB2 PRO A 554 13.194 -6.560 5.393 1.00 1.98 H new ATOM 0 HB3 PRO A 554 12.811 -5.894 6.968 1.00 1.98 H new ATOM 0 HG2 PRO A 554 11.185 -5.490 4.875 1.00 1.83 H new ATOM 0 HG3 PRO A 554 11.413 -4.246 6.089 1.00 1.83 H new ATOM 0 HD2 PRO A 554 12.547 -4.402 3.309 1.00 1.49 H new ATOM 0 HD3 PRO A 554 12.035 -2.992 4.214 1.00 1.49 H new ATOM 113 N GLU A 555 16.385 -5.687 6.504 1.00 2.09 N ATOM 114 CA GLU A 555 17.621 -6.437 6.329 1.00 2.26 C ATOM 115 C GLU A 555 17.422 -7.890 6.727 1.00 2.52 C ATOM 116 O GLU A 555 18.317 -8.715 6.581 1.00 2.79 O ATOM 117 CB GLU A 555 18.735 -5.817 7.163 1.00 2.49 C ATOM 118 CG GLU A 555 18.966 -4.346 6.868 1.00 2.97 C ATOM 119 CD GLU A 555 20.004 -3.734 7.776 1.00 3.60 C ATOM 120 OE1 GLU A 555 21.168 -3.601 7.349 1.00 3.96 O ATOM 121 OE2 GLU A 555 19.660 -3.392 8.926 1.00 4.17 O ATOM 0 H GLU A 555 16.264 -5.288 7.435 1.00 2.09 H new ATOM 0 HA GLU A 555 17.902 -6.398 5.277 1.00 2.26 H new ATOM 0 HB2 GLU A 555 18.495 -5.934 8.220 1.00 2.49 H new ATOM 0 HB3 GLU A 555 19.660 -6.365 6.984 1.00 2.49 H new ATOM 0 HG2 GLU A 555 19.281 -4.231 5.831 1.00 2.97 H new ATOM 0 HG3 GLU A 555 18.027 -3.804 6.977 1.00 2.97 H new ATOM 128 N THR A 556 16.234 -8.188 7.223 1.00 2.71 N ATOM 129 CA THR A 556 15.890 -9.534 7.643 1.00 3.11 C ATOM 130 C THR A 556 15.365 -10.361 6.468 1.00 2.98 C ATOM 131 O THR A 556 15.305 -11.591 6.532 1.00 3.43 O ATOM 132 CB THR A 556 14.843 -9.485 8.770 1.00 3.64 C ATOM 133 OG1 THR A 556 13.771 -8.609 8.398 1.00 3.57 O ATOM 134 CG2 THR A 556 15.468 -9.010 10.075 1.00 4.04 C ATOM 0 H THR A 556 15.484 -7.507 7.345 1.00 2.71 H new ATOM 0 HA THR A 556 16.794 -10.015 8.017 1.00 3.11 H new ATOM 0 HB THR A 556 14.455 -10.492 8.922 1.00 3.64 H new ATOM 0 HG1 THR A 556 13.106 -8.582 9.117 1.00 3.57 H new ATOM 0 HG21 THR A 556 14.707 -8.984 10.855 1.00 4.04 H new ATOM 0 HG22 THR A 556 16.264 -9.695 10.367 1.00 4.04 H new ATOM 0 HG23 THR A 556 15.881 -8.011 9.938 1.00 4.04 H new ATOM 142 N SER A 557 14.996 -9.681 5.394 1.00 2.67 N ATOM 143 CA SER A 557 14.499 -10.352 4.207 1.00 2.68 C ATOM 144 C SER A 557 15.651 -10.720 3.272 1.00 2.64 C ATOM 145 O SER A 557 15.675 -11.808 2.700 1.00 2.97 O ATOM 146 CB SER A 557 13.494 -9.452 3.495 1.00 2.59 C ATOM 147 OG SER A 557 12.524 -8.965 4.410 1.00 3.03 O ATOM 0 H SER A 557 15.032 -8.664 5.321 1.00 2.67 H new ATOM 0 HA SER A 557 14.002 -11.275 4.503 1.00 2.68 H new ATOM 0 HB2 SER A 557 14.014 -8.615 3.028 1.00 2.59 H new ATOM 0 HB3 SER A 557 13.002 -10.007 2.696 1.00 2.59 H new ATOM 0 HG SER A 557 11.888 -8.388 3.937 1.00 3.03 H new ATOM 153 N GLN A 558 16.605 -9.787 3.140 1.00 2.76 N ATOM 154 CA GLN A 558 17.838 -9.987 2.362 1.00 2.88 C ATOM 155 C GLN A 558 17.586 -10.078 0.852 1.00 2.48 C ATOM 156 O GLN A 558 18.528 -10.208 0.068 1.00 2.89 O ATOM 157 CB GLN A 558 18.604 -11.224 2.850 1.00 3.45 C ATOM 158 CG GLN A 558 19.296 -11.031 4.196 1.00 4.09 C ATOM 159 CD GLN A 558 20.041 -12.268 4.659 1.00 4.62 C ATOM 160 OE1 GLN A 558 19.494 -13.117 5.362 1.00 5.05 O ATOM 161 NE2 GLN A 558 21.295 -12.383 4.258 1.00 5.06 N ATOM 0 H GLN A 558 16.543 -8.866 3.573 1.00 2.76 H new ATOM 0 HA GLN A 558 18.449 -9.100 2.530 1.00 2.88 H new ATOM 0 HB2 GLN A 558 17.911 -12.062 2.926 1.00 3.45 H new ATOM 0 HB3 GLN A 558 19.351 -11.494 2.104 1.00 3.45 H new ATOM 0 HG2 GLN A 558 19.995 -10.198 4.123 1.00 4.09 H new ATOM 0 HG3 GLN A 558 18.553 -10.759 4.945 1.00 4.09 H new ATOM 0 HE21 GLN A 558 21.713 -11.657 3.676 1.00 5.06 H new ATOM 0 HE22 GLN A 558 21.845 -13.198 4.531 1.00 5.06 H new ATOM 170 N ASP A 559 16.327 -10.000 0.440 1.00 2.20 N ATOM 171 CA ASP A 559 15.996 -10.003 -0.980 1.00 2.05 C ATOM 172 C ASP A 559 15.592 -8.603 -1.436 1.00 1.86 C ATOM 173 O ASP A 559 15.613 -8.291 -2.630 1.00 2.54 O ATOM 174 CB ASP A 559 14.885 -11.020 -1.276 1.00 2.32 C ATOM 175 CG ASP A 559 13.562 -10.691 -0.601 1.00 2.68 C ATOM 176 OD1 ASP A 559 13.569 -9.992 0.435 1.00 3.23 O ATOM 177 OD2 ASP A 559 12.512 -11.157 -1.094 1.00 3.03 O ATOM 0 H ASP A 559 15.523 -9.934 1.064 1.00 2.20 H new ATOM 0 HA ASP A 559 16.882 -10.301 -1.541 1.00 2.05 H new ATOM 0 HB2 ASP A 559 14.730 -11.073 -2.354 1.00 2.32 H new ATOM 0 HB3 ASP A 559 15.213 -12.008 -0.952 1.00 2.32 H new ATOM 182 N MET A 560 15.241 -7.764 -0.457 1.00 1.49 N ATOM 183 CA MET A 560 14.928 -6.350 -0.684 1.00 1.29 C ATOM 184 C MET A 560 13.698 -6.162 -1.557 1.00 1.12 C ATOM 185 O MET A 560 13.511 -5.098 -2.153 1.00 1.23 O ATOM 186 CB MET A 560 16.118 -5.596 -1.297 1.00 1.34 C ATOM 187 CG MET A 560 17.280 -5.372 -0.338 1.00 1.59 C ATOM 188 SD MET A 560 18.135 -6.888 0.134 1.00 2.25 S ATOM 189 CE MET A 560 19.388 -6.236 1.234 1.00 2.61 C ATOM 0 H MET A 560 15.166 -8.048 0.520 1.00 1.49 H new ATOM 0 HA MET A 560 14.713 -5.930 0.299 1.00 1.29 H new ATOM 0 HB2 MET A 560 16.479 -6.152 -2.162 1.00 1.34 H new ATOM 0 HB3 MET A 560 15.771 -4.629 -1.661 1.00 1.34 H new ATOM 0 HG2 MET A 560 17.995 -4.691 -0.800 1.00 1.59 H new ATOM 0 HG3 MET A 560 16.908 -4.881 0.561 1.00 1.59 H new ATOM 0 HE1 MET A 560 20.002 -7.054 1.611 1.00 2.61 H new ATOM 0 HE2 MET A 560 20.017 -5.530 0.691 1.00 2.61 H new ATOM 0 HE3 MET A 560 18.909 -5.726 2.070 1.00 2.61 H new ATOM 199 N ALA A 561 12.852 -7.180 -1.615 1.00 0.94 N ATOM 200 CA ALA A 561 11.659 -7.118 -2.442 1.00 0.77 C ATOM 201 C ALA A 561 10.491 -7.846 -1.786 1.00 0.73 C ATOM 202 O ALA A 561 10.683 -8.761 -0.986 1.00 0.95 O ATOM 203 CB ALA A 561 11.948 -7.699 -3.822 1.00 0.94 C ATOM 0 H ALA A 561 12.969 -8.054 -1.102 1.00 0.94 H new ATOM 0 HA ALA A 561 11.375 -6.071 -2.552 1.00 0.77 H new ATOM 0 HB1 ALA A 561 11.048 -7.648 -4.434 1.00 0.94 H new ATOM 0 HB2 ALA A 561 12.744 -7.126 -4.299 1.00 0.94 H new ATOM 0 HB3 ALA A 561 12.260 -8.739 -3.721 1.00 0.94 H new ATOM 209 N PHE A 562 9.281 -7.419 -2.107 1.00 0.55 N ATOM 210 CA PHE A 562 8.089 -8.150 -1.704 1.00 0.57 C ATOM 211 C PHE A 562 7.060 -8.080 -2.817 1.00 0.47 C ATOM 212 O PHE A 562 7.050 -7.131 -3.598 1.00 0.43 O ATOM 213 CB PHE A 562 7.505 -7.621 -0.381 1.00 0.65 C ATOM 214 CG PHE A 562 6.812 -6.286 -0.467 1.00 0.56 C ATOM 215 CD1 PHE A 562 5.468 -6.203 -0.788 1.00 0.84 C ATOM 216 CD2 PHE A 562 7.520 -5.113 -0.252 1.00 0.85 C ATOM 217 CE1 PHE A 562 4.844 -4.973 -0.896 1.00 0.84 C ATOM 218 CE2 PHE A 562 6.901 -3.884 -0.352 1.00 0.90 C ATOM 219 CZ PHE A 562 5.507 -3.834 -0.577 1.00 0.63 C ATOM 0 H PHE A 562 9.097 -6.572 -2.644 1.00 0.55 H new ATOM 0 HA PHE A 562 8.367 -9.189 -1.528 1.00 0.57 H new ATOM 0 HB2 PHE A 562 6.796 -8.355 0.002 1.00 0.65 H new ATOM 0 HB3 PHE A 562 8.312 -7.546 0.348 1.00 0.65 H new ATOM 0 HD1 PHE A 562 4.901 -7.107 -0.956 1.00 0.84 H new ATOM 0 HD2 PHE A 562 8.570 -5.162 -0.003 1.00 0.85 H new ATOM 0 HE1 PHE A 562 3.821 -4.920 -1.237 1.00 0.84 H new ATOM 0 HE2 PHE A 562 7.474 -2.973 -0.260 1.00 0.90 H new ATOM 0 HZ PHE A 562 4.975 -2.898 -0.496 1.00 0.63 H new ATOM 229 N LYS A 563 6.215 -9.089 -2.904 1.00 0.54 N ATOM 230 CA LYS A 563 5.211 -9.141 -3.950 1.00 0.52 C ATOM 231 C LYS A 563 3.950 -8.433 -3.472 1.00 0.45 C ATOM 232 O LYS A 563 3.349 -8.848 -2.483 1.00 0.54 O ATOM 233 CB LYS A 563 4.892 -10.599 -4.293 1.00 0.71 C ATOM 234 CG LYS A 563 3.989 -10.773 -5.504 1.00 0.80 C ATOM 235 CD LYS A 563 4.757 -10.603 -6.809 1.00 1.01 C ATOM 236 CE LYS A 563 5.963 -11.533 -6.883 1.00 1.60 C ATOM 237 NZ LYS A 563 5.586 -12.965 -6.715 1.00 2.18 N ATOM 0 H LYS A 563 6.203 -9.883 -2.264 1.00 0.54 H new ATOM 0 HA LYS A 563 5.590 -8.644 -4.843 1.00 0.52 H new ATOM 0 HB2 LYS A 563 5.826 -11.131 -4.472 1.00 0.71 H new ATOM 0 HB3 LYS A 563 4.418 -11.068 -3.431 1.00 0.71 H new ATOM 0 HG2 LYS A 563 3.531 -11.762 -5.477 1.00 0.80 H new ATOM 0 HG3 LYS A 563 3.179 -10.045 -5.461 1.00 0.80 H new ATOM 0 HD2 LYS A 563 4.093 -10.802 -7.650 1.00 1.01 H new ATOM 0 HD3 LYS A 563 5.089 -9.569 -6.903 1.00 1.01 H new ATOM 0 HE2 LYS A 563 6.462 -11.401 -7.843 1.00 1.60 H new ATOM 0 HE3 LYS A 563 6.680 -11.256 -6.111 1.00 1.60 H new ATOM 0 HZ1 LYS A 563 6.417 -13.566 -6.890 1.00 2.18 H new ATOM 0 HZ2 LYS A 563 5.243 -13.122 -5.746 1.00 2.18 H new ATOM 0 HZ3 LYS A 563 4.834 -13.208 -7.392 1.00 2.18 H new ATOM 251 N CYS A 564 3.567 -7.362 -4.161 1.00 0.35 N ATOM 252 CA CYS A 564 2.365 -6.624 -3.802 1.00 0.33 C ATOM 253 C CYS A 564 1.136 -7.481 -4.084 1.00 0.33 C ATOM 254 O CYS A 564 0.828 -7.769 -5.232 1.00 0.36 O ATOM 255 CB CYS A 564 2.306 -5.316 -4.600 1.00 0.34 C ATOM 256 SG CYS A 564 0.834 -4.302 -4.312 1.00 0.41 S ATOM 0 H CYS A 564 4.070 -6.989 -4.966 1.00 0.35 H new ATOM 0 HA CYS A 564 2.386 -6.383 -2.739 1.00 0.33 H new ATOM 0 HB2 CYS A 564 3.189 -4.723 -4.360 1.00 0.34 H new ATOM 0 HB3 CYS A 564 2.361 -5.554 -5.662 1.00 0.34 H new ATOM 261 N PRO A 565 0.415 -7.896 -3.038 1.00 0.35 N ATOM 262 CA PRO A 565 -0.718 -8.818 -3.171 1.00 0.39 C ATOM 263 C PRO A 565 -1.945 -8.178 -3.817 1.00 0.41 C ATOM 264 O PRO A 565 -2.825 -8.877 -4.305 1.00 0.49 O ATOM 265 CB PRO A 565 -1.029 -9.220 -1.720 1.00 0.44 C ATOM 266 CG PRO A 565 0.142 -8.755 -0.922 1.00 0.63 C ATOM 267 CD PRO A 565 0.659 -7.545 -1.635 1.00 0.39 C ATOM 0 HA PRO A 565 -0.469 -9.656 -3.823 1.00 0.39 H new ATOM 0 HB2 PRO A 565 -1.951 -8.755 -1.372 1.00 0.44 H new ATOM 0 HB3 PRO A 565 -1.162 -10.298 -1.631 1.00 0.44 H new ATOM 0 HG2 PRO A 565 -0.151 -8.513 0.100 1.00 0.63 H new ATOM 0 HG3 PRO A 565 0.906 -9.530 -0.859 1.00 0.63 H new ATOM 0 HD2 PRO A 565 0.128 -6.640 -1.342 1.00 0.39 H new ATOM 0 HD3 PRO A 565 1.717 -7.373 -1.435 1.00 0.39 H new ATOM 275 N ILE A 566 -1.997 -6.850 -3.833 1.00 0.42 N ATOM 276 CA ILE A 566 -3.194 -6.158 -4.272 1.00 0.49 C ATOM 277 C ILE A 566 -3.191 -5.896 -5.784 1.00 0.45 C ATOM 278 O ILE A 566 -4.230 -5.999 -6.435 1.00 0.56 O ATOM 279 CB ILE A 566 -3.373 -4.837 -3.494 1.00 0.57 C ATOM 280 CG1 ILE A 566 -3.306 -5.108 -1.983 1.00 0.72 C ATOM 281 CG2 ILE A 566 -4.693 -4.182 -3.859 1.00 0.68 C ATOM 282 CD1 ILE A 566 -3.565 -3.890 -1.125 1.00 0.94 C ATOM 0 H ILE A 566 -1.230 -6.240 -3.549 1.00 0.42 H new ATOM 0 HA ILE A 566 -4.040 -6.812 -4.059 1.00 0.49 H new ATOM 0 HB ILE A 566 -2.567 -4.155 -3.765 1.00 0.57 H new ATOM 0 HG12 ILE A 566 -4.034 -5.879 -1.730 1.00 0.72 H new ATOM 0 HG13 ILE A 566 -2.322 -5.508 -1.740 1.00 0.72 H new ATOM 0 HG21 ILE A 566 -4.804 -3.252 -3.302 1.00 0.68 H new ATOM 0 HG22 ILE A 566 -4.710 -3.969 -4.928 1.00 0.68 H new ATOM 0 HG23 ILE A 566 -5.514 -4.854 -3.610 1.00 0.68 H new ATOM 0 HD11 ILE A 566 -3.500 -4.166 -0.072 1.00 0.94 H new ATOM 0 HD12 ILE A 566 -2.822 -3.124 -1.346 1.00 0.94 H new ATOM 0 HD13 ILE A 566 -4.561 -3.501 -1.337 1.00 0.94 H new ATOM 294 N CYS A 567 -2.036 -5.561 -6.348 1.00 0.40 N ATOM 295 CA CYS A 567 -1.954 -5.325 -7.791 1.00 0.43 C ATOM 296 C CYS A 567 -0.838 -6.149 -8.435 1.00 0.38 C ATOM 297 O CYS A 567 -0.597 -6.051 -9.638 1.00 0.45 O ATOM 298 CB CYS A 567 -1.823 -3.833 -8.116 1.00 0.59 C ATOM 299 SG CYS A 567 -0.340 -3.036 -7.446 1.00 0.70 S ATOM 0 H CYS A 567 -1.157 -5.447 -5.843 1.00 0.40 H new ATOM 0 HA CYS A 567 -2.894 -5.664 -8.227 1.00 0.43 H new ATOM 0 HB2 CYS A 567 -1.827 -3.710 -9.199 1.00 0.59 H new ATOM 0 HB3 CYS A 567 -2.702 -3.314 -7.733 1.00 0.59 H new ATOM 304 N LYS A 568 -0.155 -6.946 -7.611 1.00 0.37 N ATOM 305 CA LYS A 568 0.695 -8.042 -8.086 1.00 0.44 C ATOM 306 C LYS A 568 1.988 -7.592 -8.782 1.00 0.49 C ATOM 307 O LYS A 568 2.479 -8.273 -9.684 1.00 0.62 O ATOM 308 CB LYS A 568 -0.129 -8.985 -8.973 1.00 0.55 C ATOM 309 CG LYS A 568 -1.343 -9.545 -8.240 1.00 1.14 C ATOM 310 CD LYS A 568 -2.240 -10.381 -9.135 1.00 1.37 C ATOM 311 CE LYS A 568 -1.543 -11.641 -9.613 1.00 2.17 C ATOM 312 NZ LYS A 568 -2.506 -12.611 -10.192 1.00 2.71 N ATOM 0 H LYS A 568 -0.175 -6.851 -6.596 1.00 0.37 H new ATOM 0 HA LYS A 568 1.039 -8.576 -7.200 1.00 0.44 H new ATOM 0 HB2 LYS A 568 -0.459 -8.449 -9.863 1.00 0.55 H new ATOM 0 HB3 LYS A 568 0.501 -9.807 -9.311 1.00 0.55 H new ATOM 0 HG2 LYS A 568 -1.006 -10.154 -7.401 1.00 1.14 H new ATOM 0 HG3 LYS A 568 -1.921 -8.721 -7.823 1.00 1.14 H new ATOM 0 HD2 LYS A 568 -3.146 -10.651 -8.592 1.00 1.37 H new ATOM 0 HD3 LYS A 568 -2.549 -9.788 -9.996 1.00 1.37 H new ATOM 0 HE2 LYS A 568 -0.793 -11.382 -10.360 1.00 2.17 H new ATOM 0 HE3 LYS A 568 -1.015 -12.104 -8.779 1.00 2.17 H new ATOM 0 HZ1 LYS A 568 -1.996 -13.460 -10.508 1.00 2.71 H new ATOM 0 HZ2 LYS A 568 -3.207 -12.877 -9.471 1.00 2.71 H new ATOM 0 HZ3 LYS A 568 -2.991 -12.177 -11.003 1.00 2.71 H new ATOM 326 N GLU A 569 2.546 -6.459 -8.364 1.00 0.48 N ATOM 327 CA GLU A 569 3.881 -6.080 -8.826 1.00 0.61 C ATOM 328 C GLU A 569 4.900 -6.531 -7.789 1.00 0.54 C ATOM 329 O GLU A 569 4.590 -6.592 -6.598 1.00 0.52 O ATOM 330 CB GLU A 569 4.046 -4.562 -9.024 1.00 0.83 C ATOM 331 CG GLU A 569 2.757 -3.759 -9.105 1.00 1.39 C ATOM 332 CD GLU A 569 2.664 -2.745 -7.983 1.00 2.55 C ATOM 333 OE1 GLU A 569 2.934 -1.549 -8.222 1.00 3.15 O ATOM 334 OE2 GLU A 569 2.315 -3.139 -6.839 1.00 3.34 O ATOM 0 H GLU A 569 2.108 -5.800 -7.721 1.00 0.48 H new ATOM 0 HA GLU A 569 4.033 -6.559 -9.793 1.00 0.61 H new ATOM 0 HB2 GLU A 569 4.644 -4.171 -8.201 1.00 0.83 H new ATOM 0 HB3 GLU A 569 4.614 -4.394 -9.939 1.00 0.83 H new ATOM 0 HG2 GLU A 569 2.706 -3.246 -10.066 1.00 1.39 H new ATOM 0 HG3 GLU A 569 1.903 -4.434 -9.058 1.00 1.39 H new ATOM 341 N THR A 570 6.100 -6.858 -8.226 1.00 0.68 N ATOM 342 CA THR A 570 7.173 -7.149 -7.296 1.00 0.68 C ATOM 343 C THR A 570 7.825 -5.840 -6.863 1.00 0.66 C ATOM 344 O THR A 570 8.388 -5.115 -7.685 1.00 0.82 O ATOM 345 CB THR A 570 8.232 -8.077 -7.927 1.00 0.89 C ATOM 346 OG1 THR A 570 7.605 -9.275 -8.405 1.00 1.01 O ATOM 347 CG2 THR A 570 9.318 -8.433 -6.919 1.00 0.95 C ATOM 0 H THR A 570 6.356 -6.929 -9.211 1.00 0.68 H new ATOM 0 HA THR A 570 6.752 -7.664 -6.433 1.00 0.68 H new ATOM 0 HB THR A 570 8.696 -7.549 -8.760 1.00 0.89 H new ATOM 0 HG1 THR A 570 8.281 -9.860 -8.806 1.00 1.01 H new ATOM 0 HG21 THR A 570 10.051 -9.088 -7.390 1.00 0.95 H new ATOM 0 HG22 THR A 570 9.811 -7.522 -6.578 1.00 0.95 H new ATOM 0 HG23 THR A 570 8.870 -8.944 -6.067 1.00 0.95 H new ATOM 355 N VAL A 571 7.741 -5.538 -5.580 1.00 0.55 N ATOM 356 CA VAL A 571 8.212 -4.265 -5.069 1.00 0.60 C ATOM 357 C VAL A 571 9.700 -4.310 -4.778 1.00 0.70 C ATOM 358 O VAL A 571 10.153 -5.062 -3.923 1.00 0.72 O ATOM 359 CB VAL A 571 7.458 -3.873 -3.785 1.00 0.59 C ATOM 360 CG1 VAL A 571 7.855 -2.472 -3.335 1.00 0.73 C ATOM 361 CG2 VAL A 571 5.954 -3.981 -4.007 1.00 0.63 C ATOM 0 H VAL A 571 7.350 -6.159 -4.872 1.00 0.55 H new ATOM 0 HA VAL A 571 8.021 -3.518 -5.840 1.00 0.60 H new ATOM 0 HB VAL A 571 7.733 -4.564 -2.988 1.00 0.59 H new ATOM 0 HG11 VAL A 571 7.311 -2.214 -2.426 1.00 0.73 H new ATOM 0 HG12 VAL A 571 8.927 -2.443 -3.137 1.00 0.73 H new ATOM 0 HG13 VAL A 571 7.612 -1.755 -4.119 1.00 0.73 H new ATOM 0 HG21 VAL A 571 5.430 -3.702 -3.093 1.00 0.63 H new ATOM 0 HG22 VAL A 571 5.656 -3.312 -4.815 1.00 0.63 H new ATOM 0 HG23 VAL A 571 5.698 -5.007 -4.273 1.00 0.63 H new ATOM 371 N THR A 572 10.449 -3.499 -5.498 1.00 0.95 N ATOM 372 CA THR A 572 11.880 -3.388 -5.291 1.00 1.07 C ATOM 373 C THR A 572 12.201 -2.063 -4.615 1.00 1.19 C ATOM 374 O THR A 572 11.407 -1.124 -4.685 1.00 1.59 O ATOM 375 CB THR A 572 12.641 -3.489 -6.623 1.00 1.52 C ATOM 376 OG1 THR A 572 12.065 -2.592 -7.587 1.00 1.89 O ATOM 377 CG2 THR A 572 12.605 -4.911 -7.158 1.00 1.74 C ATOM 0 H THR A 572 10.086 -2.901 -6.240 1.00 0.95 H new ATOM 0 HA THR A 572 12.198 -4.212 -4.652 1.00 1.07 H new ATOM 0 HB THR A 572 13.680 -3.211 -6.446 1.00 1.52 H new ATOM 0 HG1 THR A 572 12.556 -2.661 -8.432 1.00 1.89 H new ATOM 0 HG21 THR A 572 13.150 -4.959 -8.101 1.00 1.74 H new ATOM 0 HG22 THR A 572 13.069 -5.583 -6.436 1.00 1.74 H new ATOM 0 HG23 THR A 572 11.570 -5.212 -7.321 1.00 1.74 H new ATOM 385 N GLY A 573 13.359 -1.974 -3.982 1.00 1.22 N ATOM 386 CA GLY A 573 13.708 -0.759 -3.288 1.00 1.36 C ATOM 387 C GLY A 573 15.093 -0.283 -3.656 1.00 1.72 C ATOM 388 O GLY A 573 15.935 -1.076 -4.079 1.00 2.20 O ATOM 0 H GLY A 573 14.057 -2.716 -3.937 1.00 1.22 H new ATOM 0 HA2 GLY A 573 12.981 0.018 -3.526 1.00 1.36 H new ATOM 0 HA3 GLY A 573 13.655 -0.926 -2.212 1.00 1.36 H new ATOM 392 N VAL A 574 15.328 1.008 -3.500 1.00 1.77 N ATOM 393 CA VAL A 574 16.577 1.615 -3.933 1.00 2.23 C ATOM 394 C VAL A 574 17.310 2.200 -2.734 1.00 2.02 C ATOM 395 O VAL A 574 16.684 2.628 -1.766 1.00 1.69 O ATOM 396 CB VAL A 574 16.329 2.732 -4.976 1.00 2.72 C ATOM 397 CG1 VAL A 574 17.641 3.289 -5.518 1.00 3.24 C ATOM 398 CG2 VAL A 574 15.455 2.223 -6.112 1.00 2.97 C ATOM 0 H VAL A 574 14.668 1.659 -3.075 1.00 1.77 H new ATOM 0 HA VAL A 574 17.184 0.838 -4.398 1.00 2.23 H new ATOM 0 HB VAL A 574 15.805 3.544 -4.472 1.00 2.72 H new ATOM 0 HG11 VAL A 574 17.431 4.071 -6.248 1.00 3.24 H new ATOM 0 HG12 VAL A 574 18.226 3.706 -4.698 1.00 3.24 H new ATOM 0 HG13 VAL A 574 18.206 2.489 -5.996 1.00 3.24 H new ATOM 0 HG21 VAL A 574 15.293 3.024 -6.834 1.00 2.97 H new ATOM 0 HG22 VAL A 574 15.949 1.385 -6.604 1.00 2.97 H new ATOM 0 HG23 VAL A 574 14.495 1.894 -5.713 1.00 2.97 H new ATOM 408 N TYR A 575 18.629 2.193 -2.793 1.00 2.33 N ATOM 409 CA TYR A 575 19.441 2.756 -1.735 1.00 2.23 C ATOM 410 C TYR A 575 19.588 4.255 -1.941 1.00 2.39 C ATOM 411 O TYR A 575 20.104 4.695 -2.966 1.00 2.82 O ATOM 412 CB TYR A 575 20.816 2.088 -1.719 1.00 2.60 C ATOM 413 CG TYR A 575 21.745 2.626 -0.658 1.00 2.58 C ATOM 414 CD1 TYR A 575 21.408 2.559 0.687 1.00 2.96 C ATOM 415 CD2 TYR A 575 22.964 3.197 -1.001 1.00 2.65 C ATOM 416 CE1 TYR A 575 22.259 3.045 1.661 1.00 3.02 C ATOM 417 CE2 TYR A 575 23.821 3.687 -0.034 1.00 2.73 C ATOM 418 CZ TYR A 575 23.464 3.609 1.295 1.00 2.73 C ATOM 419 OH TYR A 575 24.315 4.097 2.263 1.00 2.89 O ATOM 0 H TYR A 575 19.162 1.800 -3.569 1.00 2.33 H new ATOM 0 HA TYR A 575 18.954 2.577 -0.777 1.00 2.23 H new ATOM 0 HB2 TYR A 575 20.687 1.017 -1.566 1.00 2.60 H new ATOM 0 HB3 TYR A 575 21.283 2.216 -2.696 1.00 2.60 H new ATOM 0 HD1 TYR A 575 20.465 2.120 0.977 1.00 2.96 H new ATOM 0 HD2 TYR A 575 23.247 3.259 -2.041 1.00 2.65 H new ATOM 0 HE1 TYR A 575 21.983 2.984 2.703 1.00 3.02 H new ATOM 0 HE2 TYR A 575 24.765 4.128 -0.318 1.00 2.73 H new ATOM 0 HH TYR A 575 25.120 4.459 1.838 1.00 2.89 H new ATOM 429 N ASP A 576 19.126 5.033 -0.978 1.00 2.18 N ATOM 430 CA ASP A 576 19.274 6.477 -1.034 1.00 2.47 C ATOM 431 C ASP A 576 20.498 6.904 -0.251 1.00 2.58 C ATOM 432 O ASP A 576 20.552 6.757 0.969 1.00 2.48 O ATOM 433 CB ASP A 576 18.036 7.194 -0.498 1.00 2.55 C ATOM 434 CG ASP A 576 18.229 8.697 -0.475 1.00 2.97 C ATOM 435 OD1 ASP A 576 17.980 9.320 0.578 1.00 3.34 O ATOM 436 OD2 ASP A 576 18.618 9.264 -1.517 1.00 3.31 O ATOM 0 H ASP A 576 18.645 4.689 -0.147 1.00 2.18 H new ATOM 0 HA ASP A 576 19.394 6.757 -2.080 1.00 2.47 H new ATOM 0 HB2 ASP A 576 17.174 6.947 -1.118 1.00 2.55 H new ATOM 0 HB3 ASP A 576 17.817 6.839 0.509 1.00 2.55 H new ATOM 441 N GLU A 577 21.479 7.418 -0.969 1.00 3.04 N ATOM 442 CA GLU A 577 22.760 7.784 -0.387 1.00 3.38 C ATOM 443 C GLU A 577 22.651 9.011 0.514 1.00 3.38 C ATOM 444 O GLU A 577 23.483 9.209 1.397 1.00 3.60 O ATOM 445 CB GLU A 577 23.783 8.004 -1.500 1.00 4.06 C ATOM 446 CG GLU A 577 23.967 6.772 -2.372 1.00 4.31 C ATOM 447 CD GLU A 577 24.981 6.974 -3.473 1.00 5.14 C ATOM 448 OE1 GLU A 577 24.571 7.325 -4.598 1.00 5.59 O ATOM 449 OE2 GLU A 577 26.192 6.791 -3.217 1.00 5.47 O ATOM 0 H GLU A 577 21.412 7.594 -1.971 1.00 3.04 H new ATOM 0 HA GLU A 577 23.094 6.963 0.248 1.00 3.38 H new ATOM 0 HB2 GLU A 577 23.465 8.841 -2.121 1.00 4.06 H new ATOM 0 HB3 GLU A 577 24.741 8.280 -1.059 1.00 4.06 H new ATOM 0 HG2 GLU A 577 24.279 5.935 -1.747 1.00 4.31 H new ATOM 0 HG3 GLU A 577 23.008 6.500 -2.814 1.00 4.31 H new ATOM 456 N GLU A 578 21.625 9.829 0.306 1.00 3.37 N ATOM 457 CA GLU A 578 21.450 11.036 1.109 1.00 3.52 C ATOM 458 C GLU A 578 20.941 10.689 2.511 1.00 3.20 C ATOM 459 O GLU A 578 21.460 11.191 3.509 1.00 3.42 O ATOM 460 CB GLU A 578 20.504 12.021 0.413 1.00 3.97 C ATOM 461 CG GLU A 578 20.360 13.353 1.136 1.00 4.38 C ATOM 462 CD GLU A 578 21.696 13.959 1.522 1.00 4.75 C ATOM 463 OE1 GLU A 578 21.904 14.233 2.728 1.00 5.11 O ATOM 464 OE2 GLU A 578 22.552 14.136 0.635 1.00 5.00 O ATOM 0 H GLU A 578 20.908 9.682 -0.404 1.00 3.37 H new ATOM 0 HA GLU A 578 22.423 11.517 1.213 1.00 3.52 H new ATOM 0 HB2 GLU A 578 20.867 12.205 -0.598 1.00 3.97 H new ATOM 0 HB3 GLU A 578 19.520 11.561 0.320 1.00 3.97 H new ATOM 0 HG2 GLU A 578 19.820 14.052 0.497 1.00 4.38 H new ATOM 0 HG3 GLU A 578 19.758 13.211 2.033 1.00 4.38 H new ATOM 471 N SER A 579 19.935 9.828 2.593 1.00 2.95 N ATOM 472 CA SER A 579 19.441 9.372 3.888 1.00 2.96 C ATOM 473 C SER A 579 20.308 8.236 4.424 1.00 2.69 C ATOM 474 O SER A 579 20.343 7.975 5.629 1.00 3.05 O ATOM 475 CB SER A 579 17.975 8.939 3.779 1.00 3.28 C ATOM 476 OG SER A 579 17.810 7.907 2.819 1.00 3.06 O ATOM 0 H SER A 579 19.448 9.434 1.788 1.00 2.95 H new ATOM 0 HA SER A 579 19.499 10.201 4.593 1.00 2.96 H new ATOM 0 HB2 SER A 579 17.623 8.594 4.751 1.00 3.28 H new ATOM 0 HB3 SER A 579 17.360 9.796 3.503 1.00 3.28 H new ATOM 0 HG SER A 579 17.517 8.295 1.968 1.00 3.06 H new ATOM 482 N GLY A 580 21.026 7.583 3.517 1.00 2.44 N ATOM 483 CA GLY A 580 21.957 6.545 3.905 1.00 2.53 C ATOM 484 C GLY A 580 21.270 5.228 4.189 1.00 2.23 C ATOM 485 O GLY A 580 21.833 4.360 4.856 1.00 2.60 O ATOM 0 H GLY A 580 20.977 7.757 2.513 1.00 2.44 H new ATOM 0 HA2 GLY A 580 22.691 6.405 3.112 1.00 2.53 H new ATOM 0 HA3 GLY A 580 22.504 6.865 4.792 1.00 2.53 H new ATOM 489 N GLU A 581 20.060 5.075 3.667 1.00 1.75 N ATOM 490 CA GLU A 581 19.264 3.877 3.896 1.00 1.60 C ATOM 491 C GLU A 581 18.571 3.427 2.615 1.00 1.23 C ATOM 492 O GLU A 581 18.425 4.197 1.662 1.00 1.22 O ATOM 493 CB GLU A 581 18.216 4.141 4.981 1.00 1.80 C ATOM 494 CG GLU A 581 18.801 4.362 6.364 1.00 2.30 C ATOM 495 CD GLU A 581 19.403 3.105 6.972 1.00 2.67 C ATOM 496 OE1 GLU A 581 19.950 2.288 6.208 1.00 3.19 O ATOM 497 OE2 GLU A 581 19.338 2.926 8.205 1.00 2.99 O ATOM 0 H GLU A 581 19.606 5.772 3.077 1.00 1.75 H new ATOM 0 HA GLU A 581 19.936 3.084 4.224 1.00 1.60 H new ATOM 0 HB2 GLU A 581 17.631 5.017 4.701 1.00 1.80 H new ATOM 0 HB3 GLU A 581 17.527 3.297 5.020 1.00 1.80 H new ATOM 0 HG2 GLU A 581 19.569 5.133 6.307 1.00 2.30 H new ATOM 0 HG3 GLU A 581 18.020 4.739 7.025 1.00 2.30 H new ATOM 504 N TRP A 582 18.168 2.166 2.595 1.00 1.16 N ATOM 505 CA TRP A 582 17.386 1.624 1.495 1.00 0.93 C ATOM 506 C TRP A 582 15.929 2.038 1.659 1.00 0.75 C ATOM 507 O TRP A 582 15.398 1.990 2.764 1.00 0.89 O ATOM 508 CB TRP A 582 17.494 0.104 1.476 1.00 1.06 C ATOM 509 CG TRP A 582 18.865 -0.411 1.158 1.00 1.34 C ATOM 510 CD1 TRP A 582 19.911 -0.552 2.019 1.00 1.59 C ATOM 511 CD2 TRP A 582 19.326 -0.863 -0.114 1.00 1.55 C ATOM 512 NE1 TRP A 582 21.004 -1.058 1.355 1.00 1.86 N ATOM 513 CE2 TRP A 582 20.669 -1.256 0.040 1.00 1.87 C ATOM 514 CE3 TRP A 582 18.733 -0.965 -1.375 1.00 1.62 C ATOM 515 CZ2 TRP A 582 21.427 -1.750 -1.021 1.00 2.21 C ATOM 516 CZ3 TRP A 582 19.481 -1.457 -2.427 1.00 2.03 C ATOM 517 CH2 TRP A 582 20.818 -1.840 -2.246 1.00 2.30 C ATOM 0 H TRP A 582 18.372 1.494 3.335 1.00 1.16 H new ATOM 0 HA TRP A 582 17.771 2.015 0.553 1.00 0.93 H new ATOM 0 HB2 TRP A 582 17.189 -0.283 2.449 1.00 1.06 H new ATOM 0 HB3 TRP A 582 16.791 -0.290 0.742 1.00 1.06 H new ATOM 0 HD1 TRP A 582 19.886 -0.303 3.070 1.00 1.59 H new ATOM 0 HE1 TRP A 582 21.914 -1.254 1.772 1.00 1.86 H new ATOM 0 HE3 TRP A 582 17.707 -0.664 -1.525 1.00 1.62 H new ATOM 0 HZ2 TRP A 582 22.455 -2.050 -0.883 1.00 2.21 H new ATOM 0 HZ3 TRP A 582 19.029 -1.548 -3.404 1.00 2.03 H new ATOM 0 HH2 TRP A 582 21.380 -2.214 -3.089 1.00 2.30 H new ATOM 528 N VAL A 583 15.281 2.429 0.575 1.00 0.62 N ATOM 529 CA VAL A 583 13.945 3.000 0.673 1.00 0.59 C ATOM 530 C VAL A 583 12.866 2.164 -0.024 1.00 0.48 C ATOM 531 O VAL A 583 13.037 1.706 -1.158 1.00 0.59 O ATOM 532 CB VAL A 583 13.914 4.438 0.094 1.00 0.84 C ATOM 533 CG1 VAL A 583 14.939 5.322 0.793 1.00 1.11 C ATOM 534 CG2 VAL A 583 14.167 4.433 -1.409 1.00 0.98 C ATOM 0 H VAL A 583 15.651 2.364 -0.373 1.00 0.62 H new ATOM 0 HA VAL A 583 13.715 3.012 1.738 1.00 0.59 H new ATOM 0 HB VAL A 583 12.918 4.844 0.272 1.00 0.84 H new ATOM 0 HG11 VAL A 583 14.901 6.327 0.372 1.00 1.11 H new ATOM 0 HG12 VAL A 583 14.714 5.367 1.859 1.00 1.11 H new ATOM 0 HG13 VAL A 583 15.936 4.906 0.649 1.00 1.11 H new ATOM 0 HG21 VAL A 583 14.139 5.455 -1.786 1.00 0.98 H new ATOM 0 HG22 VAL A 583 15.146 3.998 -1.612 1.00 0.98 H new ATOM 0 HG23 VAL A 583 13.397 3.842 -1.906 1.00 0.98 H new ATOM 544 N TRP A 584 11.773 1.949 0.693 1.00 0.50 N ATOM 545 CA TRP A 584 10.517 1.516 0.095 1.00 0.57 C ATOM 546 C TRP A 584 9.499 2.647 0.252 1.00 0.52 C ATOM 547 O TRP A 584 8.966 2.853 1.341 1.00 0.64 O ATOM 548 CB TRP A 584 9.978 0.248 0.783 1.00 0.78 C ATOM 549 CG TRP A 584 10.661 -1.026 0.382 1.00 0.84 C ATOM 550 CD1 TRP A 584 11.571 -1.192 -0.613 1.00 0.62 C ATOM 551 CD2 TRP A 584 10.465 -2.321 0.963 1.00 1.31 C ATOM 552 NE1 TRP A 584 11.960 -2.504 -0.690 1.00 0.74 N ATOM 553 CE2 TRP A 584 11.295 -3.218 0.270 1.00 1.20 C ATOM 554 CE3 TRP A 584 9.668 -2.809 2.005 1.00 1.87 C ATOM 555 CZ2 TRP A 584 11.354 -4.576 0.576 1.00 1.60 C ATOM 556 CZ3 TRP A 584 9.725 -4.158 2.313 1.00 2.29 C ATOM 557 CH2 TRP A 584 10.565 -5.027 1.602 1.00 2.14 C ATOM 0 H TRP A 584 11.731 2.069 1.705 1.00 0.50 H new ATOM 0 HA TRP A 584 10.685 1.282 -0.956 1.00 0.57 H new ATOM 0 HB2 TRP A 584 10.072 0.370 1.862 1.00 0.78 H new ATOM 0 HB3 TRP A 584 8.914 0.158 0.564 1.00 0.78 H new ATOM 0 HD1 TRP A 584 11.936 -0.402 -1.253 1.00 0.62 H new ATOM 0 HE1 TRP A 584 12.634 -2.886 -1.354 1.00 0.74 H new ATOM 0 HE3 TRP A 584 9.020 -2.146 2.559 1.00 1.87 H new ATOM 0 HZ2 TRP A 584 11.997 -5.247 0.026 1.00 1.60 H new ATOM 0 HZ3 TRP A 584 9.113 -4.547 3.113 1.00 2.29 H new ATOM 0 HH2 TRP A 584 10.591 -6.073 1.868 1.00 2.14 H new ATOM 568 N LYS A 585 9.242 3.394 -0.815 1.00 0.51 N ATOM 569 CA LYS A 585 8.345 4.544 -0.727 1.00 0.51 C ATOM 570 C LYS A 585 6.946 4.180 -1.212 1.00 0.45 C ATOM 571 O LYS A 585 6.785 3.258 -2.010 1.00 0.57 O ATOM 572 CB LYS A 585 8.889 5.757 -1.492 1.00 0.73 C ATOM 573 CG LYS A 585 8.801 5.668 -3.009 1.00 1.56 C ATOM 574 CD LYS A 585 9.880 4.790 -3.609 1.00 2.54 C ATOM 575 CE LYS A 585 10.576 5.493 -4.762 1.00 3.48 C ATOM 576 NZ LYS A 585 9.619 5.972 -5.798 1.00 3.95 N ATOM 0 H LYS A 585 9.636 3.229 -1.741 1.00 0.51 H new ATOM 0 HA LYS A 585 8.284 4.826 0.324 1.00 0.51 H new ATOM 0 HB2 LYS A 585 8.346 6.644 -1.165 1.00 0.73 H new ATOM 0 HB3 LYS A 585 9.933 5.902 -1.214 1.00 0.73 H new ATOM 0 HG2 LYS A 585 7.823 5.277 -3.289 1.00 1.56 H new ATOM 0 HG3 LYS A 585 8.877 6.670 -3.432 1.00 1.56 H new ATOM 0 HD2 LYS A 585 10.610 4.530 -2.843 1.00 2.54 H new ATOM 0 HD3 LYS A 585 9.441 3.856 -3.960 1.00 2.54 H new ATOM 0 HE2 LYS A 585 11.144 6.340 -4.377 1.00 3.48 H new ATOM 0 HE3 LYS A 585 11.292 4.811 -5.221 1.00 3.48 H new ATOM 0 HZ1 LYS A 585 10.099 6.016 -6.720 1.00 3.95 H new ATOM 0 HZ2 LYS A 585 8.815 5.315 -5.858 1.00 3.95 H new ATOM 0 HZ3 LYS A 585 9.275 6.919 -5.541 1.00 3.95 H new ATOM 590 N ASN A 586 5.946 4.909 -0.710 1.00 0.48 N ATOM 591 CA ASN A 586 4.533 4.562 -0.902 1.00 0.51 C ATOM 592 C ASN A 586 4.307 3.152 -0.391 1.00 0.39 C ATOM 593 O ASN A 586 3.638 2.337 -1.027 1.00 0.46 O ATOM 594 CB ASN A 586 4.095 4.648 -2.370 1.00 0.68 C ATOM 595 CG ASN A 586 4.503 5.940 -3.046 1.00 0.92 C ATOM 596 OD1 ASN A 586 4.627 6.983 -2.407 1.00 1.43 O ATOM 597 ND2 ASN A 586 4.719 5.874 -4.351 1.00 1.29 N ATOM 0 H ASN A 586 6.091 5.755 -0.160 1.00 0.48 H new ATOM 0 HA ASN A 586 3.934 5.284 -0.348 1.00 0.51 H new ATOM 0 HB2 ASN A 586 4.523 3.809 -2.919 1.00 0.68 H new ATOM 0 HB3 ASN A 586 3.011 4.545 -2.424 1.00 0.68 H new ATOM 0 HD21 ASN A 586 5.000 6.709 -4.864 1.00 1.29 H new ATOM 0 HD22 ASN A 586 4.605 4.988 -4.843 1.00 1.29 H new ATOM 604 N THR A 587 4.883 2.876 0.766 1.00 0.33 N ATOM 605 CA THR A 587 4.838 1.546 1.357 1.00 0.32 C ATOM 606 C THR A 587 4.483 1.631 2.839 1.00 0.30 C ATOM 607 O THR A 587 4.923 2.544 3.536 1.00 0.40 O ATOM 608 CB THR A 587 6.196 0.830 1.183 1.00 0.48 C ATOM 609 OG1 THR A 587 6.570 0.841 -0.203 1.00 0.65 O ATOM 610 CG2 THR A 587 6.137 -0.612 1.677 1.00 0.56 C ATOM 0 H THR A 587 5.393 3.563 1.322 1.00 0.33 H new ATOM 0 HA THR A 587 4.068 0.971 0.843 1.00 0.32 H new ATOM 0 HB THR A 587 6.936 1.364 1.779 1.00 0.48 H new ATOM 0 HG1 THR A 587 6.969 -0.022 -0.441 1.00 0.65 H new ATOM 0 HG21 THR A 587 7.110 -1.084 1.539 1.00 0.56 H new ATOM 0 HG22 THR A 587 5.875 -0.624 2.735 1.00 0.56 H new ATOM 0 HG23 THR A 587 5.384 -1.160 1.111 1.00 0.56 H new ATOM 618 N ILE A 588 3.672 0.691 3.305 1.00 0.29 N ATOM 619 CA ILE A 588 3.234 0.671 4.690 1.00 0.30 C ATOM 620 C ILE A 588 3.182 -0.766 5.203 1.00 0.29 C ATOM 621 O ILE A 588 2.951 -1.696 4.432 1.00 0.32 O ATOM 622 CB ILE A 588 1.841 1.337 4.839 1.00 0.34 C ATOM 623 CG1 ILE A 588 1.416 1.410 6.311 1.00 0.65 C ATOM 624 CG2 ILE A 588 0.796 0.587 4.022 1.00 0.71 C ATOM 625 CD1 ILE A 588 0.074 2.082 6.530 1.00 0.70 C ATOM 0 H ILE A 588 3.303 -0.072 2.738 1.00 0.29 H new ATOM 0 HA ILE A 588 3.952 1.238 5.283 1.00 0.30 H new ATOM 0 HB ILE A 588 1.917 2.355 4.457 1.00 0.34 H new ATOM 0 HG12 ILE A 588 1.376 0.400 6.718 1.00 0.65 H new ATOM 0 HG13 ILE A 588 2.178 1.950 6.873 1.00 0.65 H new ATOM 0 HG21 ILE A 588 -0.174 1.070 4.140 1.00 0.71 H new ATOM 0 HG22 ILE A 588 1.081 0.597 2.970 1.00 0.71 H new ATOM 0 HG23 ILE A 588 0.733 -0.444 4.371 1.00 0.71 H new ATOM 0 HD11 ILE A 588 -0.157 2.095 7.595 1.00 0.70 H new ATOM 0 HD12 ILE A 588 0.114 3.105 6.155 1.00 0.70 H new ATOM 0 HD13 ILE A 588 -0.701 1.530 5.998 1.00 0.70 H new ATOM 637 N GLU A 589 3.420 -0.950 6.496 1.00 0.32 N ATOM 638 CA GLU A 589 3.338 -2.271 7.103 1.00 0.31 C ATOM 639 C GLU A 589 1.981 -2.450 7.774 1.00 0.34 C ATOM 640 O GLU A 589 1.605 -1.670 8.648 1.00 0.45 O ATOM 641 CB GLU A 589 4.452 -2.474 8.137 1.00 0.42 C ATOM 642 CG GLU A 589 4.510 -3.891 8.695 1.00 0.48 C ATOM 643 CD GLU A 589 5.388 -4.000 9.926 1.00 0.79 C ATOM 644 OE1 GLU A 589 4.854 -4.179 11.040 1.00 1.35 O ATOM 645 OE2 GLU A 589 6.624 -3.906 9.778 1.00 1.25 O ATOM 0 H GLU A 589 3.671 -0.202 7.143 1.00 0.32 H new ATOM 0 HA GLU A 589 3.459 -3.014 6.315 1.00 0.31 H new ATOM 0 HB2 GLU A 589 5.411 -2.233 7.679 1.00 0.42 H new ATOM 0 HB3 GLU A 589 4.306 -1.773 8.959 1.00 0.42 H new ATOM 0 HG2 GLU A 589 3.501 -4.221 8.943 1.00 0.48 H new ATOM 0 HG3 GLU A 589 4.886 -4.565 7.925 1.00 0.48 H new ATOM 652 N VAL A 590 1.253 -3.476 7.365 1.00 0.33 N ATOM 653 CA VAL A 590 -0.055 -3.757 7.922 1.00 0.43 C ATOM 654 C VAL A 590 -0.093 -5.183 8.452 1.00 0.43 C ATOM 655 O VAL A 590 0.112 -6.137 7.704 1.00 0.44 O ATOM 656 CB VAL A 590 -1.176 -3.584 6.874 1.00 0.55 C ATOM 657 CG1 VAL A 590 -2.543 -3.747 7.520 1.00 0.65 C ATOM 658 CG2 VAL A 590 -1.060 -2.234 6.177 1.00 0.64 C ATOM 0 H VAL A 590 1.551 -4.132 6.643 1.00 0.33 H new ATOM 0 HA VAL A 590 -0.226 -3.044 8.729 1.00 0.43 H new ATOM 0 HB VAL A 590 -1.063 -4.363 6.120 1.00 0.55 H new ATOM 0 HG11 VAL A 590 -3.319 -3.622 6.765 1.00 0.65 H new ATOM 0 HG12 VAL A 590 -2.621 -4.741 7.960 1.00 0.65 H new ATOM 0 HG13 VAL A 590 -2.669 -2.995 8.299 1.00 0.65 H new ATOM 0 HG21 VAL A 590 -1.860 -2.134 5.443 1.00 0.64 H new ATOM 0 HG22 VAL A 590 -1.142 -1.436 6.914 1.00 0.64 H new ATOM 0 HG23 VAL A 590 -0.095 -2.166 5.674 1.00 0.64 H new ATOM 668 N ASN A 591 -0.322 -5.301 9.755 1.00 0.51 N ATOM 669 CA ASN A 591 -0.447 -6.591 10.432 1.00 0.58 C ATOM 670 C ASN A 591 0.789 -7.461 10.187 1.00 0.52 C ATOM 671 O ASN A 591 0.688 -8.665 9.948 1.00 0.60 O ATOM 672 CB ASN A 591 -1.727 -7.315 9.986 1.00 0.69 C ATOM 673 CG ASN A 591 -2.229 -8.318 11.014 1.00 1.16 C ATOM 674 OD1 ASN A 591 -3.000 -7.970 11.908 1.00 2.03 O ATOM 675 ND2 ASN A 591 -1.795 -9.563 10.903 1.00 1.55 N ATOM 0 H ASN A 591 -0.427 -4.500 10.378 1.00 0.51 H new ATOM 0 HA ASN A 591 -0.517 -6.407 11.504 1.00 0.58 H new ATOM 0 HB2 ASN A 591 -2.507 -6.578 9.794 1.00 0.69 H new ATOM 0 HB3 ASN A 591 -1.537 -7.831 9.045 1.00 0.69 H new ATOM 0 HD21 ASN A 591 -2.099 -10.271 11.572 1.00 1.55 H new ATOM 0 HD22 ASN A 591 -1.156 -9.815 10.149 1.00 1.55 H new ATOM 682 N GLY A 592 1.958 -6.833 10.230 1.00 0.49 N ATOM 683 CA GLY A 592 3.205 -7.572 10.132 1.00 0.54 C ATOM 684 C GLY A 592 3.649 -7.838 8.703 1.00 0.51 C ATOM 685 O GLY A 592 4.636 -8.546 8.476 1.00 0.62 O ATOM 0 H GLY A 592 2.066 -5.824 10.331 1.00 0.49 H new ATOM 0 HA2 GLY A 592 3.988 -7.016 10.648 1.00 0.54 H new ATOM 0 HA3 GLY A 592 3.094 -8.524 10.651 1.00 0.54 H new ATOM 689 N LYS A 593 2.932 -7.293 7.731 1.00 0.42 N ATOM 690 CA LYS A 593 3.315 -7.449 6.329 1.00 0.46 C ATOM 691 C LYS A 593 3.388 -6.102 5.633 1.00 0.36 C ATOM 692 O LYS A 593 2.614 -5.201 5.929 1.00 0.33 O ATOM 693 CB LYS A 593 2.336 -8.364 5.589 1.00 0.61 C ATOM 694 CG LYS A 593 2.500 -9.831 5.936 1.00 0.82 C ATOM 695 CD LYS A 593 1.717 -10.709 4.975 1.00 1.48 C ATOM 696 CE LYS A 593 2.068 -12.181 5.138 1.00 2.13 C ATOM 697 NZ LYS A 593 1.695 -12.703 6.479 1.00 2.78 N ATOM 0 H LYS A 593 2.087 -6.742 7.882 1.00 0.42 H new ATOM 0 HA LYS A 593 4.303 -7.908 6.309 1.00 0.46 H new ATOM 0 HB2 LYS A 593 1.317 -8.056 5.821 1.00 0.61 H new ATOM 0 HB3 LYS A 593 2.471 -8.235 4.515 1.00 0.61 H new ATOM 0 HG2 LYS A 593 3.556 -10.100 5.902 1.00 0.82 H new ATOM 0 HG3 LYS A 593 2.158 -10.007 6.956 1.00 0.82 H new ATOM 0 HD2 LYS A 593 0.649 -10.569 5.143 1.00 1.48 H new ATOM 0 HD3 LYS A 593 1.921 -10.398 3.950 1.00 1.48 H new ATOM 0 HE2 LYS A 593 1.558 -12.762 4.369 1.00 2.13 H new ATOM 0 HE3 LYS A 593 3.138 -12.317 4.982 1.00 2.13 H new ATOM 0 HZ1 LYS A 593 1.937 -13.713 6.538 1.00 2.78 H new ATOM 0 HZ2 LYS A 593 2.214 -12.179 7.212 1.00 2.78 H new ATOM 0 HZ3 LYS A 593 0.672 -12.583 6.626 1.00 2.78 H new ATOM 711 N TYR A 594 4.328 -5.967 4.711 1.00 0.43 N ATOM 712 CA TYR A 594 4.504 -4.723 3.984 1.00 0.40 C ATOM 713 C TYR A 594 3.682 -4.727 2.704 1.00 0.39 C ATOM 714 O TYR A 594 3.675 -5.699 1.954 1.00 0.48 O ATOM 715 CB TYR A 594 5.987 -4.489 3.674 1.00 0.53 C ATOM 716 CG TYR A 594 6.836 -4.364 4.920 1.00 0.63 C ATOM 717 CD1 TYR A 594 6.914 -3.163 5.621 1.00 1.35 C ATOM 718 CD2 TYR A 594 7.584 -5.437 5.380 1.00 1.37 C ATOM 719 CE1 TYR A 594 7.712 -3.040 6.739 1.00 1.44 C ATOM 720 CE2 TYR A 594 8.378 -5.322 6.505 1.00 1.45 C ATOM 721 CZ TYR A 594 8.350 -4.146 7.244 1.00 0.92 C ATOM 722 OH TYR A 594 9.254 -3.991 8.280 1.00 1.09 O ATOM 0 H TYR A 594 4.981 -6.706 4.449 1.00 0.43 H new ATOM 0 HA TYR A 594 4.150 -3.905 4.612 1.00 0.40 H new ATOM 0 HB2 TYR A 594 6.361 -5.314 3.067 1.00 0.53 H new ATOM 0 HB3 TYR A 594 6.090 -3.582 3.078 1.00 0.53 H new ATOM 0 HD1 TYR A 594 6.339 -2.313 5.283 1.00 1.35 H new ATOM 0 HD2 TYR A 594 7.545 -6.378 4.851 1.00 1.37 H new ATOM 0 HE1 TYR A 594 7.835 -2.078 7.215 1.00 1.44 H new ATOM 0 HE2 TYR A 594 9.015 -6.140 6.807 1.00 1.45 H new ATOM 0 HH TYR A 594 8.769 -3.907 9.127 1.00 1.09 H new ATOM 732 N PHE A 595 2.974 -3.635 2.485 1.00 0.34 N ATOM 733 CA PHE A 595 2.158 -3.458 1.293 1.00 0.36 C ATOM 734 C PHE A 595 2.428 -2.082 0.710 1.00 0.34 C ATOM 735 O PHE A 595 2.864 -1.182 1.427 1.00 0.37 O ATOM 736 CB PHE A 595 0.664 -3.547 1.629 1.00 0.42 C ATOM 737 CG PHE A 595 0.225 -4.825 2.295 1.00 0.44 C ATOM 738 CD1 PHE A 595 -0.287 -5.871 1.547 1.00 1.30 C ATOM 739 CD2 PHE A 595 0.361 -4.991 3.662 1.00 1.25 C ATOM 740 CE1 PHE A 595 -0.665 -7.056 2.153 1.00 1.32 C ATOM 741 CE2 PHE A 595 -0.018 -6.172 4.275 1.00 1.31 C ATOM 742 CZ PHE A 595 -0.643 -7.160 3.526 1.00 0.62 C ATOM 0 H PHE A 595 2.947 -2.843 3.128 1.00 0.34 H new ATOM 0 HA PHE A 595 2.413 -4.245 0.584 1.00 0.36 H new ATOM 0 HB2 PHE A 595 0.405 -2.711 2.279 1.00 0.42 H new ATOM 0 HB3 PHE A 595 0.094 -3.423 0.708 1.00 0.42 H new ATOM 0 HD1 PHE A 595 -0.393 -5.761 0.478 1.00 1.30 H new ATOM 0 HD2 PHE A 595 0.768 -4.188 4.258 1.00 1.25 H new ATOM 0 HE1 PHE A 595 -0.976 -7.897 1.551 1.00 1.32 H new ATOM 0 HE2 PHE A 595 0.171 -6.324 5.327 1.00 1.31 H new ATOM 0 HZ PHE A 595 -1.108 -8.003 4.016 1.00 0.62 H new ATOM 752 N HIS A 596 2.178 -1.910 -0.581 1.00 0.35 N ATOM 753 CA HIS A 596 2.157 -0.572 -1.144 1.00 0.33 C ATOM 754 C HIS A 596 1.062 0.224 -0.449 1.00 0.31 C ATOM 755 O HIS A 596 -0.098 -0.201 -0.413 1.00 0.38 O ATOM 756 CB HIS A 596 1.877 -0.599 -2.655 1.00 0.39 C ATOM 757 CG HIS A 596 3.086 -0.789 -3.525 1.00 0.38 C ATOM 758 ND1 HIS A 596 3.004 -1.464 -4.727 1.00 0.43 N ATOM 759 CD2 HIS A 596 4.356 -0.339 -3.359 1.00 0.50 C ATOM 760 CE1 HIS A 596 4.219 -1.409 -5.253 1.00 0.53 C ATOM 761 NE2 HIS A 596 5.066 -0.738 -4.463 1.00 0.59 N ATOM 0 H HIS A 596 1.991 -2.663 -1.243 1.00 0.35 H new ATOM 0 HA HIS A 596 3.134 -0.114 -0.991 1.00 0.33 H new ATOM 0 HB2 HIS A 596 1.169 -1.402 -2.863 1.00 0.39 H new ATOM 0 HB3 HIS A 596 1.391 0.335 -2.935 1.00 0.39 H new ATOM 0 HD2 HIS A 596 4.735 0.225 -2.519 1.00 0.50 H new ATOM 0 HE1 HIS A 596 4.492 -1.850 -6.200 1.00 0.53 H new ATOM 0 HE2 HIS A 596 6.053 -0.557 -4.647 1.00 0.59 H new ATOM 769 N SER A 597 1.432 1.382 0.070 1.00 0.30 N ATOM 770 CA SER A 597 0.516 2.233 0.811 1.00 0.32 C ATOM 771 C SER A 597 -0.582 2.736 -0.107 1.00 0.33 C ATOM 772 O SER A 597 -1.706 2.982 0.328 1.00 0.42 O ATOM 773 CB SER A 597 1.272 3.408 1.445 1.00 0.38 C ATOM 774 OG SER A 597 0.433 4.159 2.310 1.00 1.13 O ATOM 0 H SER A 597 2.376 1.759 -0.010 1.00 0.30 H new ATOM 0 HA SER A 597 0.061 1.649 1.611 1.00 0.32 H new ATOM 0 HB2 SER A 597 2.129 3.032 2.004 1.00 0.38 H new ATOM 0 HB3 SER A 597 1.662 4.057 0.661 1.00 0.38 H new ATOM 0 HG SER A 597 0.944 4.899 2.700 1.00 1.13 H new ATOM 780 N THR A 598 -0.244 2.869 -1.383 1.00 0.31 N ATOM 781 CA THR A 598 -1.191 3.315 -2.385 1.00 0.36 C ATOM 782 C THR A 598 -2.299 2.272 -2.587 1.00 0.38 C ATOM 783 O THR A 598 -3.474 2.605 -2.744 1.00 0.47 O ATOM 784 CB THR A 598 -0.469 3.556 -3.720 1.00 0.45 C ATOM 785 OG1 THR A 598 0.809 4.153 -3.461 1.00 1.40 O ATOM 786 CG2 THR A 598 -1.283 4.465 -4.626 1.00 1.33 C ATOM 0 H THR A 598 0.688 2.671 -1.746 1.00 0.31 H new ATOM 0 HA THR A 598 -1.641 4.246 -2.039 1.00 0.36 H new ATOM 0 HB THR A 598 -0.341 2.599 -4.226 1.00 0.45 H new ATOM 0 HG1 THR A 598 1.276 4.308 -4.309 1.00 1.40 H new ATOM 0 HG21 THR A 598 -0.748 4.618 -5.563 1.00 1.33 H new ATOM 0 HG22 THR A 598 -2.249 4.004 -4.831 1.00 1.33 H new ATOM 0 HG23 THR A 598 -1.436 5.426 -4.135 1.00 1.33 H new ATOM 794 N CYS A 599 -1.903 1.003 -2.561 1.00 0.40 N ATOM 795 CA CYS A 599 -2.807 -0.103 -2.844 1.00 0.52 C ATOM 796 C CYS A 599 -3.767 -0.372 -1.688 1.00 0.59 C ATOM 797 O CYS A 599 -4.903 -0.778 -1.910 1.00 0.81 O ATOM 798 CB CYS A 599 -2.003 -1.366 -3.139 1.00 0.65 C ATOM 799 SG CYS A 599 -0.873 -1.217 -4.559 1.00 0.80 S ATOM 0 H CYS A 599 -0.949 0.715 -2.344 1.00 0.40 H new ATOM 0 HA CYS A 599 -3.402 0.177 -3.713 1.00 0.52 H new ATOM 0 HB2 CYS A 599 -1.424 -1.629 -2.254 1.00 0.65 H new ATOM 0 HB3 CYS A 599 -2.694 -2.188 -3.324 1.00 0.65 H new ATOM 804 N TYR A 600 -3.302 -0.141 -0.467 1.00 0.72 N ATOM 805 CA TYR A 600 -4.055 -0.511 0.733 1.00 0.76 C ATOM 806 C TYR A 600 -5.443 0.139 0.747 1.00 0.92 C ATOM 807 O TYR A 600 -6.420 -0.459 1.212 1.00 1.32 O ATOM 808 CB TYR A 600 -3.263 -0.126 1.986 1.00 1.23 C ATOM 809 CG TYR A 600 -3.946 -0.493 3.287 1.00 1.21 C ATOM 810 CD1 TYR A 600 -4.436 0.491 4.136 1.00 1.54 C ATOM 811 CD2 TYR A 600 -4.095 -1.822 3.670 1.00 1.81 C ATOM 812 CE1 TYR A 600 -5.055 0.162 5.328 1.00 1.58 C ATOM 813 CE2 TYR A 600 -4.715 -2.158 4.861 1.00 1.88 C ATOM 814 CZ TYR A 600 -5.193 -1.161 5.685 1.00 1.34 C ATOM 815 OH TYR A 600 -5.809 -1.487 6.872 1.00 1.50 O ATOM 0 H TYR A 600 -2.403 0.303 -0.277 1.00 0.72 H new ATOM 0 HA TYR A 600 -4.201 -1.591 0.724 1.00 0.76 H new ATOM 0 HB2 TYR A 600 -2.288 -0.612 1.950 1.00 1.23 H new ATOM 0 HB3 TYR A 600 -3.083 0.949 1.973 1.00 1.23 H new ATOM 0 HD1 TYR A 600 -4.332 1.530 3.861 1.00 1.54 H new ATOM 0 HD2 TYR A 600 -3.721 -2.605 3.027 1.00 1.81 H new ATOM 0 HE1 TYR A 600 -5.429 0.940 5.977 1.00 1.58 H new ATOM 0 HE2 TYR A 600 -4.824 -3.195 5.143 1.00 1.88 H new ATOM 0 HH TYR A 600 -5.827 -2.461 6.974 1.00 1.50 H new ATOM 825 N HIS A 601 -5.517 1.351 0.218 1.00 1.32 N ATOM 826 CA HIS A 601 -6.752 2.132 0.206 1.00 2.05 C ATOM 827 C HIS A 601 -7.865 1.448 -0.588 1.00 2.31 C ATOM 828 O HIS A 601 -9.045 1.672 -0.319 1.00 2.87 O ATOM 829 CB HIS A 601 -6.494 3.533 -0.359 1.00 2.65 C ATOM 830 CG HIS A 601 -5.656 4.396 0.537 1.00 3.21 C ATOM 831 ND1 HIS A 601 -6.055 5.660 0.894 1.00 3.75 N ATOM 832 CD2 HIS A 601 -4.458 4.132 1.113 1.00 3.78 C ATOM 833 CE1 HIS A 601 -5.098 6.135 1.674 1.00 4.41 C ATOM 834 NE2 HIS A 601 -4.112 5.245 1.834 1.00 4.52 N ATOM 0 H HIS A 601 -4.724 1.824 -0.216 1.00 1.32 H new ATOM 0 HA HIS A 601 -7.087 2.212 1.240 1.00 2.05 H new ATOM 0 HB2 HIS A 601 -6.000 3.440 -1.326 1.00 2.65 H new ATOM 0 HB3 HIS A 601 -7.450 4.027 -0.535 1.00 2.65 H new ATOM 0 HD2 HIS A 601 -3.886 3.220 1.021 1.00 3.78 H new ATOM 0 HE1 HIS A 601 -5.111 7.117 2.124 1.00 4.41 H new ATOM 0 HE2 HIS A 601 -3.264 5.371 2.387 1.00 4.52 H new ATOM 842 N GLU A 602 -7.504 0.616 -1.569 1.00 2.11 N ATOM 843 CA GLU A 602 -8.514 -0.052 -2.391 1.00 2.52 C ATOM 844 C GLU A 602 -9.245 -1.108 -1.569 1.00 2.51 C ATOM 845 O GLU A 602 -10.417 -1.403 -1.809 1.00 3.03 O ATOM 846 CB GLU A 602 -7.889 -0.672 -3.660 1.00 2.62 C ATOM 847 CG GLU A 602 -7.204 -2.027 -3.469 1.00 2.43 C ATOM 848 CD GLU A 602 -8.148 -3.208 -3.656 1.00 3.14 C ATOM 849 OE1 GLU A 602 -8.502 -3.861 -2.650 1.00 3.38 O ATOM 850 OE2 GLU A 602 -8.552 -3.480 -4.806 1.00 3.85 O ATOM 0 H GLU A 602 -6.538 0.392 -1.810 1.00 2.11 H new ATOM 0 HA GLU A 602 -9.236 0.696 -2.718 1.00 2.52 H new ATOM 0 HB2 GLU A 602 -8.672 -0.784 -4.410 1.00 2.62 H new ATOM 0 HB3 GLU A 602 -7.159 0.030 -4.063 1.00 2.62 H new ATOM 0 HG2 GLU A 602 -6.380 -2.113 -4.177 1.00 2.43 H new ATOM 0 HG3 GLU A 602 -6.771 -2.071 -2.469 1.00 2.43 H new ATOM 857 N THR A 603 -8.546 -1.663 -0.588 1.00 2.11 N ATOM 858 CA THR A 603 -9.103 -2.709 0.253 1.00 2.36 C ATOM 859 C THR A 603 -9.870 -2.108 1.431 1.00 2.86 C ATOM 860 O THR A 603 -10.822 -2.704 1.939 1.00 3.30 O ATOM 861 CB THR A 603 -7.977 -3.638 0.767 1.00 2.18 C ATOM 862 OG1 THR A 603 -7.330 -4.283 -0.339 1.00 2.46 O ATOM 863 CG2 THR A 603 -8.507 -4.695 1.727 1.00 2.65 C ATOM 0 H THR A 603 -7.587 -1.403 -0.356 1.00 2.11 H new ATOM 0 HA THR A 603 -9.800 -3.295 -0.346 1.00 2.36 H new ATOM 0 HB THR A 603 -7.263 -3.017 1.308 1.00 2.18 H new ATOM 0 HG1 THR A 603 -7.771 -4.021 -1.174 1.00 2.46 H new ATOM 0 HG21 THR A 603 -7.684 -5.326 2.064 1.00 2.65 H new ATOM 0 HG22 THR A 603 -8.966 -4.208 2.587 1.00 2.65 H new ATOM 0 HG23 THR A 603 -9.250 -5.309 1.218 1.00 2.65 H new TER 871 THR A 603 HETATM 872 ZN ZN A 701 1.087 -2.327 -5.499 1.00 0.42 ZN