USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, 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 Set 1.1: A 591 ASN : amide:sc= -1.2 X(o=-1.2,f=-0.9) USER MOD Set 1.2: A 593 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 563 LYS NZ :NH3+ 174:sc= 1.16 (180deg=0) USER MOD Set 2.2: A 570 THR OG1 : rot -89:sc= 1.04 USER MOD Single : A 549 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 550 TYR OH : rot 153:sc= 0.78 USER MOD Single : A 556 THR OG1 : rot 180:sc= 0 USER MOD Single : A 557 SER OG : rot -48:sc= 0.511 USER MOD Single : A 558 GLN :FLIP amide:sc=-0.00782 F(o=-1.2!,f=-0.0078) USER MOD Single : A 560 MET CE :methyl 134:sc= -0.139 (180deg=-0.66) 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 -71:sc= 0.453 USER MOD Single : A 585 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 586 ASN : amide:sc= -0.372 K(o=-0.37,f=-3.2!) USER MOD Single : A 587 THR OG1 : rot 64:sc= 0.228 USER MOD Single : A 594 TYR OH : rot 180:sc= 0 USER MOD Single : A 596 HIS : no HD1:sc= -2.2 K(o=-2.2,f=-4!) 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= -0.387 X(o=-0.39,f=-0.038) USER MOD Single : A 603 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 548 3.722 9.780 2.206 1.00 3.09 N ATOM 2 CA GLY A 548 5.103 10.134 1.932 1.00 3.16 C ATOM 3 C GLY A 548 6.083 9.451 2.859 1.00 2.99 C ATOM 4 O GLY A 548 7.287 9.705 2.797 1.00 3.20 O ATOM 0 HA2 GLY A 548 5.342 9.871 0.902 1.00 3.16 H new ATOM 0 HA3 GLY A 548 5.220 11.214 2.021 1.00 3.16 H new ATOM 8 N LYS A 549 5.580 8.588 3.726 1.00 2.86 N ATOM 9 CA LYS A 549 6.448 7.798 4.583 1.00 2.83 C ATOM 10 C LYS A 549 7.004 6.606 3.818 1.00 2.11 C ATOM 11 O LYS A 549 6.327 6.028 2.966 1.00 1.90 O ATOM 12 CB LYS A 549 5.716 7.322 5.840 1.00 3.31 C ATOM 13 CG LYS A 549 5.377 8.440 6.815 1.00 4.11 C ATOM 14 CD LYS A 549 4.984 7.883 8.175 1.00 4.62 C ATOM 15 CE LYS A 549 4.721 8.987 9.190 1.00 5.30 C ATOM 16 NZ LYS A 549 4.474 8.439 10.553 1.00 5.90 N ATOM 0 H LYS A 549 4.583 8.417 3.855 1.00 2.86 H new ATOM 0 HA LYS A 549 7.273 8.438 4.898 1.00 2.83 H new ATOM 0 HB2 LYS A 549 4.795 6.819 5.544 1.00 3.31 H new ATOM 0 HB3 LYS A 549 6.333 6.583 6.350 1.00 3.31 H new ATOM 0 HG2 LYS A 549 6.235 9.103 6.925 1.00 4.11 H new ATOM 0 HG3 LYS A 549 4.560 9.040 6.415 1.00 4.11 H new ATOM 0 HD2 LYS A 549 4.091 7.267 8.070 1.00 4.62 H new ATOM 0 HD3 LYS A 549 5.778 7.233 8.544 1.00 4.62 H new ATOM 0 HE2 LYS A 549 5.575 9.664 9.220 1.00 5.30 H new ATOM 0 HE3 LYS A 549 3.859 9.574 8.873 1.00 5.30 H new ATOM 0 HZ1 LYS A 549 4.299 9.222 11.215 1.00 5.90 H new ATOM 0 HZ2 LYS A 549 3.644 7.813 10.530 1.00 5.90 H new ATOM 0 HZ3 LYS A 549 5.306 7.900 10.866 1.00 5.90 H new ATOM 30 N TYR A 550 8.243 6.264 4.116 1.00 1.94 N ATOM 31 CA TYR A 550 8.919 5.144 3.486 1.00 1.39 C ATOM 32 C TYR A 550 9.276 4.126 4.558 1.00 1.35 C ATOM 33 O TYR A 550 9.312 4.454 5.744 1.00 1.69 O ATOM 34 CB TYR A 550 10.192 5.616 2.772 1.00 1.47 C ATOM 35 CG TYR A 550 11.290 6.041 3.722 1.00 1.76 C ATOM 36 CD1 TYR A 550 11.266 7.290 4.333 1.00 2.03 C ATOM 37 CD2 TYR A 550 12.342 5.181 4.025 1.00 2.30 C ATOM 38 CE1 TYR A 550 12.257 7.667 5.220 1.00 2.32 C ATOM 39 CE2 TYR A 550 13.336 5.553 4.904 1.00 2.61 C ATOM 40 CZ TYR A 550 13.290 6.797 5.501 1.00 2.43 C ATOM 41 OH TYR A 550 14.268 7.164 6.393 1.00 2.79 O ATOM 0 H TYR A 550 8.812 6.757 4.805 1.00 1.94 H new ATOM 0 HA TYR A 550 8.259 4.693 2.745 1.00 1.39 H new ATOM 0 HB2 TYR A 550 10.563 4.812 2.136 1.00 1.47 H new ATOM 0 HB3 TYR A 550 9.944 6.452 2.117 1.00 1.47 H new ATOM 0 HD1 TYR A 550 10.461 7.975 4.111 1.00 2.03 H new ATOM 0 HD2 TYR A 550 12.380 4.205 3.563 1.00 2.30 H new ATOM 0 HE1 TYR A 550 12.223 8.638 5.691 1.00 2.32 H new ATOM 0 HE2 TYR A 550 14.147 4.875 5.125 1.00 2.61 H new ATOM 0 HH TYR A 550 14.651 6.362 6.807 1.00 2.79 H new ATOM 51 N VAL A 551 9.536 2.905 4.149 1.00 1.06 N ATOM 52 CA VAL A 551 9.936 1.863 5.078 1.00 1.12 C ATOM 53 C VAL A 551 11.331 1.372 4.720 1.00 0.95 C ATOM 54 O VAL A 551 11.624 1.129 3.556 1.00 0.76 O ATOM 55 CB VAL A 551 8.954 0.670 5.053 1.00 1.29 C ATOM 56 CG1 VAL A 551 9.386 -0.412 6.030 1.00 1.52 C ATOM 57 CG2 VAL A 551 7.534 1.130 5.357 1.00 1.44 C ATOM 0 H VAL A 551 9.478 2.605 3.176 1.00 1.06 H new ATOM 0 HA VAL A 551 9.929 2.288 6.082 1.00 1.12 H new ATOM 0 HB VAL A 551 8.969 0.246 4.049 1.00 1.29 H new ATOM 0 HG11 VAL A 551 8.678 -1.240 5.993 1.00 1.52 H new ATOM 0 HG12 VAL A 551 10.379 -0.771 5.759 1.00 1.52 H new ATOM 0 HG13 VAL A 551 9.411 -0.002 7.039 1.00 1.52 H new ATOM 0 HG21 VAL A 551 6.861 0.273 5.334 1.00 1.44 H new ATOM 0 HG22 VAL A 551 7.504 1.588 6.346 1.00 1.44 H new ATOM 0 HG23 VAL A 551 7.220 1.858 4.610 1.00 1.44 H new ATOM 67 N VAL A 552 12.193 1.252 5.714 1.00 1.09 N ATOM 68 CA VAL A 552 13.572 0.840 5.483 1.00 1.03 C ATOM 69 C VAL A 552 13.627 -0.617 5.025 1.00 1.04 C ATOM 70 O VAL A 552 13.088 -1.508 5.691 1.00 1.24 O ATOM 71 CB VAL A 552 14.434 1.014 6.751 1.00 1.25 C ATOM 72 CG1 VAL A 552 15.897 0.718 6.450 1.00 1.21 C ATOM 73 CG2 VAL A 552 14.276 2.416 7.317 1.00 1.38 C ATOM 0 H VAL A 552 11.965 1.434 6.691 1.00 1.09 H new ATOM 0 HA VAL A 552 13.976 1.482 4.700 1.00 1.03 H new ATOM 0 HB VAL A 552 14.089 0.302 7.500 1.00 1.25 H new ATOM 0 HG11 VAL A 552 16.488 0.846 7.357 1.00 1.21 H new ATOM 0 HG12 VAL A 552 15.995 -0.308 6.095 1.00 1.21 H new ATOM 0 HG13 VAL A 552 16.256 1.403 5.683 1.00 1.21 H new ATOM 0 HG21 VAL A 552 14.891 2.519 8.211 1.00 1.38 H new ATOM 0 HG22 VAL A 552 14.592 3.147 6.572 1.00 1.38 H new ATOM 0 HG23 VAL A 552 13.231 2.589 7.574 1.00 1.38 H new ATOM 83 N VAL A 553 14.281 -0.843 3.890 1.00 0.91 N ATOM 84 CA VAL A 553 14.352 -2.167 3.278 1.00 1.01 C ATOM 85 C VAL A 553 15.054 -3.168 4.194 1.00 1.28 C ATOM 86 O VAL A 553 16.160 -2.920 4.674 1.00 1.38 O ATOM 87 CB VAL A 553 15.080 -2.129 1.917 1.00 0.94 C ATOM 88 CG1 VAL A 553 15.073 -3.505 1.267 1.00 1.13 C ATOM 89 CG2 VAL A 553 14.435 -1.102 1.000 1.00 0.77 C ATOM 0 H VAL A 553 14.775 -0.118 3.370 1.00 0.91 H new ATOM 0 HA VAL A 553 13.323 -2.489 3.118 1.00 1.01 H new ATOM 0 HB VAL A 553 16.116 -1.837 2.088 1.00 0.94 H new ATOM 0 HG11 VAL A 553 15.591 -3.457 0.309 1.00 1.13 H new ATOM 0 HG12 VAL A 553 15.579 -4.218 1.918 1.00 1.13 H new ATOM 0 HG13 VAL A 553 14.044 -3.827 1.108 1.00 1.13 H new ATOM 0 HG21 VAL A 553 14.959 -1.087 0.045 1.00 0.77 H new ATOM 0 HG22 VAL A 553 13.390 -1.366 0.836 1.00 0.77 H new ATOM 0 HG23 VAL A 553 14.492 -0.116 1.461 1.00 0.77 H new ATOM 99 N PRO A 554 14.392 -4.300 4.466 1.00 1.48 N ATOM 100 CA PRO A 554 14.968 -5.391 5.256 1.00 1.79 C ATOM 101 C PRO A 554 16.131 -6.055 4.526 1.00 1.89 C ATOM 102 O PRO A 554 16.058 -6.303 3.320 1.00 1.85 O ATOM 103 CB PRO A 554 13.811 -6.387 5.415 1.00 1.98 C ATOM 104 CG PRO A 554 12.579 -5.649 5.002 1.00 1.83 C ATOM 105 CD PRO A 554 13.022 -4.592 4.035 1.00 1.49 C ATOM 0 HA PRO A 554 15.368 -5.038 6.207 1.00 1.79 H new ATOM 0 HB2 PRO A 554 13.966 -7.269 4.793 1.00 1.98 H new ATOM 0 HB3 PRO A 554 13.732 -6.734 6.445 1.00 1.98 H new ATOM 0 HG2 PRO A 554 11.860 -6.324 4.537 1.00 1.83 H new ATOM 0 HG3 PRO A 554 12.086 -5.203 5.866 1.00 1.83 H new ATOM 0 HD2 PRO A 554 12.991 -4.949 3.006 1.00 1.49 H new ATOM 0 HD3 PRO A 554 12.387 -3.708 4.085 1.00 1.49 H new ATOM 113 N GLU A 555 17.193 -6.356 5.260 1.00 2.09 N ATOM 114 CA GLU A 555 18.401 -6.914 4.670 1.00 2.26 C ATOM 115 C GLU A 555 18.231 -8.407 4.401 1.00 2.52 C ATOM 116 O GLU A 555 18.800 -8.949 3.456 1.00 2.79 O ATOM 117 CB GLU A 555 19.626 -6.666 5.574 1.00 2.49 C ATOM 118 CG GLU A 555 19.567 -7.362 6.933 1.00 2.97 C ATOM 119 CD GLU A 555 18.593 -6.707 7.893 1.00 3.60 C ATOM 120 OE1 GLU A 555 19.028 -5.879 8.720 1.00 3.96 O ATOM 121 OE2 GLU A 555 17.387 -7.017 7.825 1.00 4.17 O ATOM 0 H GLU A 555 17.242 -6.222 6.270 1.00 2.09 H new ATOM 0 HA GLU A 555 18.572 -6.408 3.720 1.00 2.26 H new ATOM 0 HB2 GLU A 555 20.521 -6.999 5.049 1.00 2.49 H new ATOM 0 HB3 GLU A 555 19.731 -5.593 5.735 1.00 2.49 H new ATOM 0 HG2 GLU A 555 19.281 -8.404 6.789 1.00 2.97 H new ATOM 0 HG3 GLU A 555 20.562 -7.363 7.378 1.00 2.97 H new ATOM 128 N THR A 556 17.433 -9.073 5.228 1.00 2.71 N ATOM 129 CA THR A 556 17.185 -10.499 5.063 1.00 3.11 C ATOM 130 C THR A 556 15.909 -10.747 4.261 1.00 2.98 C ATOM 131 O THR A 556 15.223 -11.754 4.443 1.00 3.43 O ATOM 132 CB THR A 556 17.090 -11.208 6.429 1.00 3.64 C ATOM 133 OG1 THR A 556 16.122 -10.550 7.257 1.00 3.57 O ATOM 134 CG2 THR A 556 18.435 -11.209 7.135 1.00 4.04 C ATOM 0 H THR A 556 16.948 -8.648 6.018 1.00 2.71 H new ATOM 0 HA THR A 556 18.029 -10.913 4.512 1.00 3.11 H new ATOM 0 HB THR A 556 16.785 -12.239 6.253 1.00 3.64 H new ATOM 0 HG1 THR A 556 16.066 -11.007 8.122 1.00 3.57 H new ATOM 0 HG21 THR A 556 18.341 -11.715 8.096 1.00 4.04 H new ATOM 0 HG22 THR A 556 19.168 -11.731 6.520 1.00 4.04 H new ATOM 0 HG23 THR A 556 18.762 -10.182 7.296 1.00 4.04 H new ATOM 142 N SER A 557 15.607 -9.828 3.354 1.00 2.67 N ATOM 143 CA SER A 557 14.409 -9.923 2.536 1.00 2.68 C ATOM 144 C SER A 557 14.717 -10.659 1.230 1.00 2.64 C ATOM 145 O SER A 557 14.097 -10.396 0.197 1.00 2.97 O ATOM 146 CB SER A 557 13.864 -8.522 2.242 1.00 2.59 C ATOM 147 OG SER A 557 12.594 -8.581 1.608 1.00 3.03 O ATOM 0 H SER A 557 16.179 -9.005 3.167 1.00 2.67 H new ATOM 0 HA SER A 557 13.652 -10.487 3.081 1.00 2.68 H new ATOM 0 HB2 SER A 557 13.782 -7.960 3.172 1.00 2.59 H new ATOM 0 HB3 SER A 557 14.566 -7.984 1.605 1.00 2.59 H new ATOM 0 HG SER A 557 12.629 -9.219 0.865 1.00 3.03 H new ATOM 153 N GLN A 558 15.686 -11.573 1.298 1.00 2.76 N ATOM 154 CA GLN A 558 16.135 -12.366 0.149 1.00 2.88 C ATOM 155 C GLN A 558 16.714 -11.481 -0.955 1.00 2.48 C ATOM 156 O GLN A 558 17.925 -11.293 -1.036 1.00 2.89 O ATOM 157 CB GLN A 558 15.006 -13.242 -0.410 1.00 3.45 C ATOM 158 CG GLN A 558 14.434 -14.233 0.593 1.00 4.09 C ATOM 159 CD GLN A 558 13.405 -15.166 -0.021 1.00 4.62 C ATOM 160 OE1 GLN A 558 13.583 -15.500 -1.291 1.00 5.05 O flip ATOM 161 NE2 GLN A 558 12.465 -15.592 0.645 1.00 5.06 N flip ATOM 0 H GLN A 558 16.187 -11.787 2.160 1.00 2.76 H new ATOM 0 HA GLN A 558 16.927 -13.021 0.511 1.00 2.88 H new ATOM 0 HB2 GLN A 558 14.203 -12.597 -0.766 1.00 3.45 H new ATOM 0 HB3 GLN A 558 15.380 -13.791 -1.274 1.00 3.45 H new ATOM 0 HG2 GLN A 558 15.246 -14.824 1.016 1.00 4.09 H new ATOM 0 HG3 GLN A 558 13.975 -13.685 1.416 1.00 4.09 H new ATOM 0 HE21 GLN A 558 12.362 -15.311 1.620 1.00 5.06 H new ATOM 0 HE22 GLN A 558 11.787 -16.226 0.223 1.00 5.06 H new ATOM 170 N ASP A 559 15.844 -10.936 -1.796 1.00 2.20 N ATOM 171 CA ASP A 559 16.269 -10.105 -2.916 1.00 2.05 C ATOM 172 C ASP A 559 15.776 -8.673 -2.749 1.00 1.86 C ATOM 173 O ASP A 559 15.786 -7.885 -3.695 1.00 2.54 O ATOM 174 CB ASP A 559 15.778 -10.701 -4.242 1.00 2.32 C ATOM 175 CG ASP A 559 14.264 -10.743 -4.366 1.00 2.68 C ATOM 176 OD1 ASP A 559 13.740 -10.283 -5.408 1.00 3.23 O ATOM 177 OD2 ASP A 559 13.597 -11.255 -3.444 1.00 3.03 O ATOM 0 H ASP A 559 14.834 -11.056 -1.723 1.00 2.20 H new ATOM 0 HA ASP A 559 17.359 -10.083 -2.932 1.00 2.05 H new ATOM 0 HB2 ASP A 559 16.186 -10.116 -5.067 1.00 2.32 H new ATOM 0 HB3 ASP A 559 16.171 -11.713 -4.344 1.00 2.32 H new ATOM 182 N MET A 560 15.351 -8.357 -1.525 1.00 1.49 N ATOM 183 CA MET A 560 14.942 -7.002 -1.139 1.00 1.29 C ATOM 184 C MET A 560 13.746 -6.517 -1.947 1.00 1.12 C ATOM 185 O MET A 560 13.534 -5.312 -2.094 1.00 1.23 O ATOM 186 CB MET A 560 16.098 -6.003 -1.286 1.00 1.34 C ATOM 187 CG MET A 560 17.231 -6.197 -0.279 1.00 1.59 C ATOM 188 SD MET A 560 18.239 -7.668 -0.590 1.00 2.25 S ATOM 189 CE MET A 560 18.976 -7.242 -2.170 1.00 2.61 C ATOM 0 H MET A 560 15.280 -9.037 -0.768 1.00 1.49 H new ATOM 0 HA MET A 560 14.651 -7.056 -0.090 1.00 1.29 H new ATOM 0 HB2 MET A 560 16.506 -6.083 -2.294 1.00 1.34 H new ATOM 0 HB3 MET A 560 15.704 -4.992 -1.181 1.00 1.34 H new ATOM 0 HG2 MET A 560 17.874 -5.317 -0.295 1.00 1.59 H new ATOM 0 HG3 MET A 560 16.807 -6.263 0.723 1.00 1.59 H new ATOM 0 HE1 MET A 560 20.043 -7.463 -2.145 1.00 2.61 H new ATOM 0 HE2 MET A 560 18.503 -7.825 -2.961 1.00 2.61 H new ATOM 0 HE3 MET A 560 18.830 -6.180 -2.365 1.00 2.61 H new ATOM 199 N ALA A 561 12.972 -7.452 -2.465 1.00 0.94 N ATOM 200 CA ALA A 561 11.790 -7.123 -3.234 1.00 0.77 C ATOM 201 C ALA A 561 10.694 -8.142 -2.968 1.00 0.73 C ATOM 202 O ALA A 561 10.973 -9.320 -2.744 1.00 0.95 O ATOM 203 CB ALA A 561 12.117 -7.069 -4.722 1.00 0.94 C ATOM 0 H ALA A 561 13.144 -8.452 -2.365 1.00 0.94 H new ATOM 0 HA ALA A 561 11.437 -6.139 -2.926 1.00 0.77 H new ATOM 0 HB1 ALA A 561 11.217 -6.820 -5.284 1.00 0.94 H new ATOM 0 HB2 ALA A 561 12.877 -6.308 -4.900 1.00 0.94 H new ATOM 0 HB3 ALA A 561 12.491 -8.039 -5.048 1.00 0.94 H new ATOM 209 N PHE A 562 9.455 -7.685 -2.977 1.00 0.55 N ATOM 210 CA PHE A 562 8.319 -8.573 -2.773 1.00 0.57 C ATOM 211 C PHE A 562 7.208 -8.227 -3.752 1.00 0.47 C ATOM 212 O PHE A 562 7.134 -7.104 -4.240 1.00 0.43 O ATOM 213 CB PHE A 562 7.808 -8.489 -1.325 1.00 0.65 C ATOM 214 CG PHE A 562 7.152 -7.188 -0.960 1.00 0.56 C ATOM 215 CD1 PHE A 562 5.779 -7.036 -1.058 1.00 0.84 C ATOM 216 CD2 PHE A 562 7.913 -6.111 -0.532 1.00 0.85 C ATOM 217 CE1 PHE A 562 5.177 -5.835 -0.740 1.00 0.84 C ATOM 218 CE2 PHE A 562 7.317 -4.909 -0.208 1.00 0.90 C ATOM 219 CZ PHE A 562 5.931 -4.792 -0.256 1.00 0.63 C ATOM 0 H PHE A 562 9.207 -6.706 -3.123 1.00 0.55 H new ATOM 0 HA PHE A 562 8.644 -9.598 -2.954 1.00 0.57 H new ATOM 0 HB2 PHE A 562 7.096 -9.297 -1.159 1.00 0.65 H new ATOM 0 HB3 PHE A 562 8.646 -8.659 -0.649 1.00 0.65 H new ATOM 0 HD1 PHE A 562 5.172 -7.867 -1.387 1.00 0.84 H new ATOM 0 HD2 PHE A 562 8.985 -6.214 -0.451 1.00 0.85 H new ATOM 0 HE1 PHE A 562 4.112 -5.714 -0.872 1.00 0.84 H new ATOM 0 HE2 PHE A 562 7.923 -4.063 0.081 1.00 0.90 H new ATOM 0 HZ PHE A 562 5.450 -3.887 0.085 1.00 0.63 H new ATOM 229 N LYS A 563 6.356 -9.190 -4.053 1.00 0.54 N ATOM 230 CA LYS A 563 5.271 -8.960 -4.988 1.00 0.52 C ATOM 231 C LYS A 563 4.033 -8.468 -4.251 1.00 0.45 C ATOM 232 O LYS A 563 3.571 -9.102 -3.305 1.00 0.54 O ATOM 233 CB LYS A 563 4.944 -10.240 -5.759 1.00 0.71 C ATOM 234 CG LYS A 563 3.916 -10.036 -6.857 1.00 0.80 C ATOM 235 CD LYS A 563 4.528 -9.441 -8.111 1.00 1.01 C ATOM 236 CE LYS A 563 5.494 -10.407 -8.779 1.00 1.60 C ATOM 237 NZ LYS A 563 6.025 -9.866 -10.058 1.00 2.18 N ATOM 0 H LYS A 563 6.394 -10.133 -3.666 1.00 0.54 H new ATOM 0 HA LYS A 563 5.588 -8.196 -5.698 1.00 0.52 H new ATOM 0 HB2 LYS A 563 5.860 -10.635 -6.198 1.00 0.71 H new ATOM 0 HB3 LYS A 563 4.575 -10.992 -5.061 1.00 0.71 H new ATOM 0 HG2 LYS A 563 3.451 -10.992 -7.100 1.00 0.80 H new ATOM 0 HG3 LYS A 563 3.125 -9.380 -6.494 1.00 0.80 H new ATOM 0 HD2 LYS A 563 3.736 -9.176 -8.812 1.00 1.01 H new ATOM 0 HD3 LYS A 563 5.052 -8.519 -7.858 1.00 1.01 H new ATOM 0 HE2 LYS A 563 6.322 -10.618 -8.102 1.00 1.60 H new ATOM 0 HE3 LYS A 563 4.988 -11.354 -8.968 1.00 1.60 H new ATOM 0 HZ1 LYS A 563 6.754 -10.507 -10.430 1.00 2.18 H new ATOM 0 HZ2 LYS A 563 5.251 -9.784 -10.748 1.00 2.18 H new ATOM 0 HZ3 LYS A 563 6.441 -8.928 -9.892 1.00 2.18 H new ATOM 251 N CYS A 564 3.513 -7.330 -4.688 1.00 0.35 N ATOM 252 CA CYS A 564 2.287 -6.775 -4.143 1.00 0.33 C ATOM 253 C CYS A 564 1.127 -7.723 -4.425 1.00 0.33 C ATOM 254 O CYS A 564 0.760 -7.927 -5.577 1.00 0.36 O ATOM 255 CB CYS A 564 2.047 -5.403 -4.782 1.00 0.34 C ATOM 256 SG CYS A 564 0.502 -4.589 -4.333 1.00 0.41 S ATOM 0 H CYS A 564 3.930 -6.768 -5.430 1.00 0.35 H new ATOM 0 HA CYS A 564 2.368 -6.655 -3.063 1.00 0.33 H new ATOM 0 HB2 CYS A 564 2.874 -4.747 -4.510 1.00 0.34 H new ATOM 0 HB3 CYS A 564 2.074 -5.518 -5.866 1.00 0.34 H new ATOM 261 N PRO A 565 0.525 -8.306 -3.381 1.00 0.35 N ATOM 262 CA PRO A 565 -0.490 -9.353 -3.538 1.00 0.39 C ATOM 263 C PRO A 565 -1.805 -8.833 -4.115 1.00 0.41 C ATOM 264 O PRO A 565 -2.625 -9.606 -4.607 1.00 0.49 O ATOM 265 CB PRO A 565 -0.696 -9.868 -2.113 1.00 0.44 C ATOM 266 CG PRO A 565 -0.295 -8.742 -1.232 1.00 0.63 C ATOM 267 CD PRO A 565 0.780 -7.986 -1.963 1.00 0.39 C ATOM 0 HA PRO A 565 -0.166 -10.118 -4.243 1.00 0.39 H new ATOM 0 HB2 PRO A 565 -1.735 -10.151 -1.943 1.00 0.44 H new ATOM 0 HB3 PRO A 565 -0.089 -10.753 -1.922 1.00 0.44 H new ATOM 0 HG2 PRO A 565 -1.146 -8.095 -1.018 1.00 0.63 H new ATOM 0 HG3 PRO A 565 0.073 -9.111 -0.275 1.00 0.63 H new ATOM 0 HD2 PRO A 565 0.715 -6.914 -1.776 1.00 0.39 H new ATOM 0 HD3 PRO A 565 1.775 -8.304 -1.653 1.00 0.39 H new ATOM 275 N ILE A 566 -2.003 -7.519 -4.059 1.00 0.42 N ATOM 276 CA ILE A 566 -3.245 -6.920 -4.515 1.00 0.49 C ATOM 277 C ILE A 566 -3.265 -6.740 -6.034 1.00 0.45 C ATOM 278 O ILE A 566 -4.255 -7.053 -6.689 1.00 0.56 O ATOM 279 CB ILE A 566 -3.487 -5.561 -3.825 1.00 0.57 C ATOM 280 CG1 ILE A 566 -3.421 -5.726 -2.298 1.00 0.72 C ATOM 281 CG2 ILE A 566 -4.833 -4.988 -4.248 1.00 0.68 C ATOM 282 CD1 ILE A 566 -3.591 -4.436 -1.525 1.00 0.94 C ATOM 0 H ILE A 566 -1.318 -6.853 -3.702 1.00 0.42 H new ATOM 0 HA ILE A 566 -4.047 -7.606 -4.243 1.00 0.49 H new ATOM 0 HB ILE A 566 -2.707 -4.864 -4.131 1.00 0.57 H new ATOM 0 HG12 ILE A 566 -4.195 -6.428 -1.986 1.00 0.72 H new ATOM 0 HG13 ILE A 566 -2.462 -6.171 -2.033 1.00 0.72 H new ATOM 0 HG21 ILE A 566 -4.992 -4.029 -3.754 1.00 0.68 H new ATOM 0 HG22 ILE A 566 -4.845 -4.846 -5.329 1.00 0.68 H new ATOM 0 HG23 ILE A 566 -5.628 -5.678 -3.964 1.00 0.68 H new ATOM 0 HD11 ILE A 566 -3.531 -4.642 -0.456 1.00 0.94 H new ATOM 0 HD12 ILE A 566 -2.802 -3.738 -1.805 1.00 0.94 H new ATOM 0 HD13 ILE A 566 -4.562 -3.998 -1.757 1.00 0.94 H new ATOM 294 N CYS A 567 -2.166 -6.253 -6.596 1.00 0.40 N ATOM 295 CA CYS A 567 -2.134 -5.925 -8.019 1.00 0.43 C ATOM 296 C CYS A 567 -0.927 -6.538 -8.733 1.00 0.38 C ATOM 297 O CYS A 567 -0.724 -6.303 -9.926 1.00 0.45 O ATOM 298 CB CYS A 567 -2.179 -4.407 -8.200 1.00 0.59 C ATOM 299 SG CYS A 567 -0.778 -3.536 -7.430 1.00 0.70 S ATOM 0 H CYS A 567 -1.294 -6.077 -6.097 1.00 0.40 H new ATOM 0 HA CYS A 567 -3.016 -6.365 -8.485 1.00 0.43 H new ATOM 0 HB2 CYS A 567 -2.197 -4.177 -9.265 1.00 0.59 H new ATOM 0 HB3 CYS A 567 -3.109 -4.027 -7.777 1.00 0.59 H new ATOM 304 N LYS A 568 -0.116 -7.296 -7.991 1.00 0.37 N ATOM 305 CA LYS A 568 1.006 -8.053 -8.559 1.00 0.44 C ATOM 306 C LYS A 568 2.136 -7.164 -9.085 1.00 0.49 C ATOM 307 O LYS A 568 2.821 -7.524 -10.041 1.00 0.62 O ATOM 308 CB LYS A 568 0.511 -9.023 -9.637 1.00 0.55 C ATOM 309 CG LYS A 568 -0.139 -10.267 -9.052 1.00 1.14 C ATOM 310 CD LYS A 568 -0.935 -11.039 -10.092 1.00 1.37 C ATOM 311 CE LYS A 568 -2.164 -10.259 -10.544 1.00 2.17 C ATOM 312 NZ LYS A 568 -3.097 -11.099 -11.342 1.00 2.71 N ATOM 0 H LYS A 568 -0.217 -7.403 -6.982 1.00 0.37 H new ATOM 0 HA LYS A 568 1.439 -8.628 -7.740 1.00 0.44 H new ATOM 0 HB2 LYS A 568 -0.206 -8.511 -10.279 1.00 0.55 H new ATOM 0 HB3 LYS A 568 1.350 -9.318 -10.267 1.00 0.55 H new ATOM 0 HG2 LYS A 568 0.631 -10.914 -8.632 1.00 1.14 H new ATOM 0 HG3 LYS A 568 -0.797 -9.980 -8.232 1.00 1.14 H new ATOM 0 HD2 LYS A 568 -0.301 -11.253 -10.953 1.00 1.37 H new ATOM 0 HD3 LYS A 568 -1.244 -11.999 -9.677 1.00 1.37 H new ATOM 0 HE2 LYS A 568 -2.686 -9.868 -9.671 1.00 2.17 H new ATOM 0 HE3 LYS A 568 -1.850 -9.401 -11.139 1.00 2.17 H new ATOM 0 HZ1 LYS A 568 -3.918 -10.529 -11.629 1.00 2.71 H new ATOM 0 HZ2 LYS A 568 -2.608 -11.452 -12.189 1.00 2.71 H new ATOM 0 HZ3 LYS A 568 -3.418 -11.904 -10.767 1.00 2.71 H new ATOM 326 N GLU A 569 2.321 -6.001 -8.467 1.00 0.48 N ATOM 327 CA GLU A 569 3.500 -5.175 -8.731 1.00 0.61 C ATOM 328 C GLU A 569 4.676 -5.727 -7.941 1.00 0.54 C ATOM 329 O GLU A 569 4.518 -6.069 -6.772 1.00 0.52 O ATOM 330 CB GLU A 569 3.284 -3.729 -8.284 1.00 0.83 C ATOM 331 CG GLU A 569 2.094 -3.032 -8.902 1.00 1.39 C ATOM 332 CD GLU A 569 1.789 -1.745 -8.167 1.00 2.55 C ATOM 333 OE1 GLU A 569 2.056 -0.657 -8.710 1.00 3.15 O ATOM 334 OE2 GLU A 569 1.299 -1.831 -7.008 1.00 3.34 O ATOM 0 H GLU A 569 1.674 -5.609 -7.783 1.00 0.48 H new ATOM 0 HA GLU A 569 3.688 -5.195 -9.805 1.00 0.61 H new ATOM 0 HB2 GLU A 569 3.170 -3.715 -7.200 1.00 0.83 H new ATOM 0 HB3 GLU A 569 4.181 -3.156 -8.518 1.00 0.83 H new ATOM 0 HG2 GLU A 569 2.296 -2.818 -9.952 1.00 1.39 H new ATOM 0 HG3 GLU A 569 1.225 -3.689 -8.872 1.00 1.39 H new ATOM 341 N THR A 570 5.837 -5.828 -8.553 1.00 0.68 N ATOM 342 CA THR A 570 7.033 -6.156 -7.798 1.00 0.68 C ATOM 343 C THR A 570 7.523 -4.905 -7.070 1.00 0.66 C ATOM 344 O THR A 570 7.861 -3.904 -7.704 1.00 0.82 O ATOM 345 CB THR A 570 8.165 -6.686 -8.704 1.00 0.89 C ATOM 346 OG1 THR A 570 7.726 -7.842 -9.426 1.00 1.01 O ATOM 347 CG2 THR A 570 9.396 -7.042 -7.884 1.00 0.95 C ATOM 0 H THR A 570 5.980 -5.691 -9.554 1.00 0.68 H new ATOM 0 HA THR A 570 6.775 -6.943 -7.090 1.00 0.68 H new ATOM 0 HB THR A 570 8.426 -5.896 -9.408 1.00 0.89 H new ATOM 0 HG1 THR A 570 7.909 -8.647 -8.898 1.00 1.01 H new ATOM 0 HG21 THR A 570 10.179 -7.413 -8.545 1.00 0.95 H new ATOM 0 HG22 THR A 570 9.753 -6.155 -7.360 1.00 0.95 H new ATOM 0 HG23 THR A 570 9.139 -7.813 -7.158 1.00 0.95 H new ATOM 355 N VAL A 571 7.546 -4.952 -5.752 1.00 0.55 N ATOM 356 CA VAL A 571 7.964 -3.805 -4.966 1.00 0.60 C ATOM 357 C VAL A 571 9.464 -3.859 -4.724 1.00 0.70 C ATOM 358 O VAL A 571 9.963 -4.772 -4.072 1.00 0.72 O ATOM 359 CB VAL A 571 7.234 -3.749 -3.605 1.00 0.59 C ATOM 360 CG1 VAL A 571 7.593 -2.474 -2.849 1.00 0.73 C ATOM 361 CG2 VAL A 571 5.727 -3.874 -3.792 1.00 0.63 C ATOM 0 H VAL A 571 7.281 -5.770 -5.203 1.00 0.55 H new ATOM 0 HA VAL A 571 7.707 -2.909 -5.532 1.00 0.60 H new ATOM 0 HB VAL A 571 7.566 -4.597 -3.005 1.00 0.59 H new ATOM 0 HG11 VAL A 571 7.067 -2.457 -1.894 1.00 0.73 H new ATOM 0 HG12 VAL A 571 8.668 -2.447 -2.672 1.00 0.73 H new ATOM 0 HG13 VAL A 571 7.300 -1.606 -3.440 1.00 0.73 H new ATOM 0 HG21 VAL A 571 5.235 -3.832 -2.820 1.00 0.63 H new ATOM 0 HG22 VAL A 571 5.369 -3.055 -4.416 1.00 0.63 H new ATOM 0 HG23 VAL A 571 5.498 -4.824 -4.274 1.00 0.63 H new ATOM 371 N THR A 572 10.172 -2.879 -5.257 1.00 0.95 N ATOM 372 CA THR A 572 11.613 -2.796 -5.105 1.00 1.07 C ATOM 373 C THR A 572 11.981 -1.559 -4.303 1.00 1.19 C ATOM 374 O THR A 572 11.206 -0.599 -4.243 1.00 1.59 O ATOM 375 CB THR A 572 12.307 -2.742 -6.481 1.00 1.52 C ATOM 376 OG1 THR A 572 11.718 -1.708 -7.289 1.00 1.89 O ATOM 377 CG2 THR A 572 12.192 -4.081 -7.198 1.00 1.74 C ATOM 0 H THR A 572 9.766 -2.121 -5.805 1.00 0.95 H new ATOM 0 HA THR A 572 11.951 -3.687 -4.577 1.00 1.07 H new ATOM 0 HB THR A 572 13.363 -2.522 -6.323 1.00 1.52 H new ATOM 0 HG1 THR A 572 12.165 -1.679 -8.160 1.00 1.89 H new ATOM 0 HG21 THR A 572 12.689 -4.019 -8.166 1.00 1.74 H new ATOM 0 HG22 THR A 572 12.665 -4.858 -6.597 1.00 1.74 H new ATOM 0 HG23 THR A 572 11.140 -4.326 -7.345 1.00 1.74 H new ATOM 385 N GLY A 573 13.160 -1.567 -3.703 1.00 1.22 N ATOM 386 CA GLY A 573 13.589 -0.425 -2.945 1.00 1.36 C ATOM 387 C GLY A 573 14.977 0.008 -3.336 1.00 1.72 C ATOM 388 O GLY A 573 15.768 -0.790 -3.837 1.00 2.20 O ATOM 0 H GLY A 573 13.821 -2.343 -3.730 1.00 1.22 H new ATOM 0 HA2 GLY A 573 12.892 0.399 -3.101 1.00 1.36 H new ATOM 0 HA3 GLY A 573 13.567 -0.664 -1.882 1.00 1.36 H new ATOM 392 N VAL A 574 15.273 1.271 -3.114 1.00 1.77 N ATOM 393 CA VAL A 574 16.524 1.851 -3.561 1.00 2.23 C ATOM 394 C VAL A 574 17.345 2.279 -2.360 1.00 2.02 C ATOM 395 O VAL A 574 16.794 2.651 -1.326 1.00 1.69 O ATOM 396 CB VAL A 574 16.269 3.075 -4.472 1.00 2.72 C ATOM 397 CG1 VAL A 574 17.571 3.628 -5.033 1.00 3.24 C ATOM 398 CG2 VAL A 574 15.314 2.709 -5.596 1.00 2.97 C ATOM 0 H VAL A 574 14.660 1.921 -2.623 1.00 1.77 H new ATOM 0 HA VAL A 574 17.068 1.099 -4.132 1.00 2.23 H new ATOM 0 HB VAL A 574 15.811 3.856 -3.865 1.00 2.72 H new ATOM 0 HG11 VAL A 574 17.357 4.487 -5.669 1.00 3.24 H new ATOM 0 HG12 VAL A 574 18.219 3.936 -4.212 1.00 3.24 H new ATOM 0 HG13 VAL A 574 18.071 2.857 -5.620 1.00 3.24 H new ATOM 0 HG21 VAL A 574 15.145 3.581 -6.228 1.00 2.97 H new ATOM 0 HG22 VAL A 574 15.746 1.906 -6.193 1.00 2.97 H new ATOM 0 HG23 VAL A 574 14.365 2.377 -5.174 1.00 2.97 H new ATOM 408 N TYR A 575 18.655 2.198 -2.479 1.00 2.33 N ATOM 409 CA TYR A 575 19.525 2.716 -1.449 1.00 2.23 C ATOM 410 C TYR A 575 19.714 4.203 -1.671 1.00 2.39 C ATOM 411 O TYR A 575 20.222 4.619 -2.713 1.00 2.82 O ATOM 412 CB TYR A 575 20.871 1.997 -1.480 1.00 2.60 C ATOM 413 CG TYR A 575 21.816 2.415 -0.378 1.00 2.58 C ATOM 414 CD1 TYR A 575 23.038 3.006 -0.675 1.00 2.96 C ATOM 415 CD2 TYR A 575 21.479 2.238 0.959 1.00 2.65 C ATOM 416 CE1 TYR A 575 23.899 3.408 0.331 1.00 3.02 C ATOM 417 CE2 TYR A 575 22.337 2.633 1.971 1.00 2.73 C ATOM 418 CZ TYR A 575 23.574 3.152 1.652 1.00 2.73 C ATOM 419 OH TYR A 575 24.397 3.618 2.659 1.00 2.89 O ATOM 0 H TYR A 575 19.136 1.780 -3.275 1.00 2.33 H new ATOM 0 HA TYR A 575 19.075 2.547 -0.470 1.00 2.23 H new ATOM 0 HB2 TYR A 575 20.699 0.923 -1.410 1.00 2.60 H new ATOM 0 HB3 TYR A 575 21.348 2.181 -2.443 1.00 2.60 H new ATOM 0 HD1 TYR A 575 23.320 3.154 -1.707 1.00 2.96 H new ATOM 0 HD2 TYR A 575 20.532 1.785 1.212 1.00 2.65 H new ATOM 0 HE1 TYR A 575 24.819 3.918 0.087 1.00 3.02 H new ATOM 0 HE2 TYR A 575 22.039 2.535 3.005 1.00 2.73 H new ATOM 0 HH TYR A 575 24.030 3.356 3.529 1.00 2.89 H new ATOM 429 N ASP A 576 19.292 4.994 -0.704 1.00 2.18 N ATOM 430 CA ASP A 576 19.437 6.438 -0.789 1.00 2.47 C ATOM 431 C ASP A 576 20.700 6.852 -0.059 1.00 2.58 C ATOM 432 O ASP A 576 20.763 6.812 1.166 1.00 2.48 O ATOM 433 CB ASP A 576 18.210 7.148 -0.205 1.00 2.55 C ATOM 434 CG ASP A 576 18.321 8.658 -0.309 1.00 2.97 C ATOM 435 OD1 ASP A 576 18.908 9.282 0.601 1.00 3.34 O ATOM 436 OD2 ASP A 576 17.830 9.226 -1.305 1.00 3.31 O ATOM 0 H ASP A 576 18.845 4.663 0.151 1.00 2.18 H new ATOM 0 HA ASP A 576 19.513 6.731 -1.836 1.00 2.47 H new ATOM 0 HB2 ASP A 576 17.315 6.814 -0.729 1.00 2.55 H new ATOM 0 HB3 ASP A 576 18.091 6.865 0.841 1.00 2.55 H new ATOM 441 N GLU A 577 21.712 7.227 -0.825 1.00 3.04 N ATOM 442 CA GLU A 577 23.033 7.521 -0.283 1.00 3.38 C ATOM 443 C GLU A 577 23.032 8.791 0.566 1.00 3.38 C ATOM 444 O GLU A 577 23.893 8.969 1.427 1.00 3.60 O ATOM 445 CB GLU A 577 24.062 7.652 -1.415 1.00 4.06 C ATOM 446 CG GLU A 577 24.139 6.434 -2.330 1.00 4.31 C ATOM 447 CD GLU A 577 23.124 6.466 -3.461 1.00 5.14 C ATOM 448 OE1 GLU A 577 22.194 7.298 -3.416 1.00 5.59 O ATOM 449 OE2 GLU A 577 23.257 5.656 -4.401 1.00 5.47 O ATOM 0 H GLU A 577 21.644 7.336 -1.837 1.00 3.04 H new ATOM 0 HA GLU A 577 23.309 6.687 0.362 1.00 3.38 H new ATOM 0 HB2 GLU A 577 23.817 8.529 -2.015 1.00 4.06 H new ATOM 0 HB3 GLU A 577 25.045 7.829 -0.979 1.00 4.06 H new ATOM 0 HG2 GLU A 577 25.142 6.369 -2.753 1.00 4.31 H new ATOM 0 HG3 GLU A 577 23.984 5.533 -1.737 1.00 4.31 H new ATOM 456 N GLU A 578 22.068 9.670 0.325 1.00 3.37 N ATOM 457 CA GLU A 578 22.003 10.941 1.040 1.00 3.52 C ATOM 458 C GLU A 578 21.480 10.750 2.463 1.00 3.20 C ATOM 459 O GLU A 578 21.889 11.462 3.383 1.00 3.42 O ATOM 460 CB GLU A 578 21.122 11.932 0.281 1.00 3.97 C ATOM 461 CG GLU A 578 21.605 12.198 -1.132 1.00 4.38 C ATOM 462 CD GLU A 578 20.855 13.324 -1.808 1.00 4.75 C ATOM 463 OE1 GLU A 578 19.746 13.080 -2.328 1.00 5.11 O ATOM 464 OE2 GLU A 578 21.382 14.455 -1.845 1.00 5.00 O ATOM 0 H GLU A 578 21.323 9.529 -0.357 1.00 3.37 H new ATOM 0 HA GLU A 578 23.014 11.342 1.104 1.00 3.52 H new ATOM 0 HB2 GLU A 578 20.103 11.548 0.244 1.00 3.97 H new ATOM 0 HB3 GLU A 578 21.088 12.873 0.830 1.00 3.97 H new ATOM 0 HG2 GLU A 578 22.668 12.439 -1.108 1.00 4.38 H new ATOM 0 HG3 GLU A 578 21.498 11.289 -1.724 1.00 4.38 H new ATOM 471 N SER A 579 20.562 9.808 2.633 1.00 2.95 N ATOM 472 CA SER A 579 20.054 9.462 3.954 1.00 2.96 C ATOM 473 C SER A 579 20.843 8.289 4.543 1.00 2.69 C ATOM 474 O SER A 579 20.920 8.121 5.765 1.00 3.05 O ATOM 475 CB SER A 579 18.555 9.140 3.879 1.00 3.28 C ATOM 476 OG SER A 579 18.301 8.090 2.963 1.00 3.06 O ATOM 0 H SER A 579 20.153 9.268 1.870 1.00 2.95 H new ATOM 0 HA SER A 579 20.185 10.318 4.616 1.00 2.96 H new ATOM 0 HB2 SER A 579 18.191 8.860 4.867 1.00 3.28 H new ATOM 0 HB3 SER A 579 18.004 10.031 3.577 1.00 3.28 H new ATOM 0 HG SER A 579 18.439 8.413 2.048 1.00 3.06 H new ATOM 482 N GLY A 580 21.455 7.505 3.658 1.00 2.44 N ATOM 483 CA GLY A 580 22.299 6.403 4.074 1.00 2.53 C ATOM 484 C GLY A 580 21.510 5.166 4.455 1.00 2.23 C ATOM 485 O GLY A 580 21.977 4.357 5.254 1.00 2.60 O ATOM 0 H GLY A 580 21.378 7.618 2.647 1.00 2.44 H new ATOM 0 HA2 GLY A 580 22.987 6.154 3.266 1.00 2.53 H new ATOM 0 HA3 GLY A 580 22.905 6.717 4.924 1.00 2.53 H new ATOM 489 N GLU A 581 20.321 5.007 3.887 1.00 1.75 N ATOM 490 CA GLU A 581 19.485 3.857 4.192 1.00 1.60 C ATOM 491 C GLU A 581 18.683 3.413 2.974 1.00 1.23 C ATOM 492 O GLU A 581 18.545 4.158 2.001 1.00 1.22 O ATOM 493 CB GLU A 581 18.556 4.193 5.356 1.00 1.80 C ATOM 494 CG GLU A 581 17.779 5.484 5.168 1.00 2.30 C ATOM 495 CD GLU A 581 16.971 5.848 6.391 1.00 2.67 C ATOM 496 OE1 GLU A 581 17.313 6.838 7.072 1.00 3.19 O ATOM 497 OE2 GLU A 581 15.984 5.148 6.680 1.00 2.99 O ATOM 0 H GLU A 581 19.916 5.659 3.215 1.00 1.75 H new ATOM 0 HA GLU A 581 20.131 3.026 4.476 1.00 1.60 H new ATOM 0 HB2 GLU A 581 17.851 3.373 5.495 1.00 1.80 H new ATOM 0 HB3 GLU A 581 19.146 4.265 6.270 1.00 1.80 H new ATOM 0 HG2 GLU A 581 18.472 6.293 4.939 1.00 2.30 H new ATOM 0 HG3 GLU A 581 17.113 5.383 4.311 1.00 2.30 H new ATOM 504 N TRP A 582 18.191 2.176 3.021 1.00 1.16 N ATOM 505 CA TRP A 582 17.359 1.630 1.950 1.00 0.93 C ATOM 506 C TRP A 582 15.911 2.048 2.140 1.00 0.75 C ATOM 507 O TRP A 582 15.398 2.025 3.255 1.00 0.89 O ATOM 508 CB TRP A 582 17.433 0.106 1.932 1.00 1.06 C ATOM 509 CG TRP A 582 18.782 -0.440 1.585 1.00 1.34 C ATOM 510 CD1 TRP A 582 19.846 -0.607 2.423 1.00 1.59 C ATOM 511 CD2 TRP A 582 19.202 -0.902 0.302 1.00 1.55 C ATOM 512 NE1 TRP A 582 20.906 -1.137 1.730 1.00 1.86 N ATOM 513 CE2 TRP A 582 20.535 -1.331 0.427 1.00 1.87 C ATOM 514 CE3 TRP A 582 18.581 -0.993 -0.948 1.00 1.62 C ATOM 515 CZ2 TRP A 582 21.254 -1.846 -0.649 1.00 2.21 C ATOM 516 CZ3 TRP A 582 19.295 -1.506 -2.012 1.00 2.03 C ATOM 517 CH2 TRP A 582 20.620 -1.927 -1.856 1.00 2.30 C ATOM 0 H TRP A 582 18.355 1.530 3.793 1.00 1.16 H new ATOM 0 HA TRP A 582 17.734 2.021 1.004 1.00 0.93 H new ATOM 0 HB2 TRP A 582 17.142 -0.272 2.912 1.00 1.06 H new ATOM 0 HB3 TRP A 582 16.705 -0.273 1.215 1.00 1.06 H new ATOM 0 HD1 TRP A 582 19.853 -0.359 3.474 1.00 1.59 H new ATOM 0 HE1 TRP A 582 21.822 -1.352 2.123 1.00 1.86 H new ATOM 0 HE3 TRP A 582 17.560 -0.667 -1.078 1.00 1.62 H new ATOM 0 HZ2 TRP A 582 22.278 -2.170 -0.533 1.00 2.21 H new ATOM 0 HZ3 TRP A 582 18.823 -1.584 -2.980 1.00 2.03 H new ATOM 0 HH2 TRP A 582 21.152 -2.324 -2.708 1.00 2.30 H new ATOM 528 N VAL A 583 15.245 2.399 1.056 1.00 0.62 N ATOM 529 CA VAL A 583 13.886 2.923 1.152 1.00 0.59 C ATOM 530 C VAL A 583 12.863 2.083 0.372 1.00 0.48 C ATOM 531 O VAL A 583 13.072 1.735 -0.790 1.00 0.59 O ATOM 532 CB VAL A 583 13.818 4.375 0.632 1.00 0.84 C ATOM 533 CG1 VAL A 583 14.765 5.267 1.416 1.00 1.11 C ATOM 534 CG2 VAL A 583 14.136 4.431 -0.858 1.00 0.98 C ATOM 0 H VAL A 583 15.613 2.334 0.107 1.00 0.62 H new ATOM 0 HA VAL A 583 13.629 2.883 2.210 1.00 0.59 H new ATOM 0 HB VAL A 583 12.802 4.742 0.776 1.00 0.84 H new ATOM 0 HG11 VAL A 583 14.703 6.287 1.035 1.00 1.11 H new ATOM 0 HG12 VAL A 583 14.487 5.256 2.470 1.00 1.11 H new ATOM 0 HG13 VAL A 583 15.785 4.900 1.306 1.00 1.11 H new ATOM 0 HG21 VAL A 583 14.082 5.464 -1.203 1.00 0.98 H new ATOM 0 HG22 VAL A 583 15.140 4.043 -1.031 1.00 0.98 H new ATOM 0 HG23 VAL A 583 13.414 3.827 -1.407 1.00 0.98 H new ATOM 544 N TRP A 584 11.773 1.734 1.040 1.00 0.50 N ATOM 545 CA TRP A 584 10.566 1.269 0.378 1.00 0.57 C ATOM 546 C TRP A 584 9.534 2.385 0.411 1.00 0.52 C ATOM 547 O TRP A 584 8.929 2.660 1.446 1.00 0.64 O ATOM 548 CB TRP A 584 10.005 0.006 1.048 1.00 0.78 C ATOM 549 CG TRP A 584 10.652 -1.264 0.583 1.00 0.84 C ATOM 550 CD1 TRP A 584 11.530 -1.398 -0.446 1.00 0.62 C ATOM 551 CD2 TRP A 584 10.458 -2.586 1.112 1.00 1.31 C ATOM 552 NE1 TRP A 584 11.901 -2.706 -0.598 1.00 0.74 N ATOM 553 CE2 TRP A 584 11.257 -3.460 0.347 1.00 1.20 C ATOM 554 CE3 TRP A 584 9.695 -3.110 2.158 1.00 1.87 C ATOM 555 CZ2 TRP A 584 11.310 -4.829 0.589 1.00 1.60 C ATOM 556 CZ3 TRP A 584 9.749 -4.470 2.399 1.00 2.29 C ATOM 557 CH2 TRP A 584 10.550 -5.315 1.618 1.00 2.14 C ATOM 0 H TRP A 584 11.702 1.766 2.057 1.00 0.50 H new ATOM 0 HA TRP A 584 10.807 1.008 -0.652 1.00 0.57 H new ATOM 0 HB2 TRP A 584 10.130 0.092 2.127 1.00 0.78 H new ATOM 0 HB3 TRP A 584 8.934 -0.051 0.855 1.00 0.78 H new ATOM 0 HD1 TRP A 584 11.886 -0.584 -1.059 1.00 0.62 H new ATOM 0 HE1 TRP A 584 12.550 -3.061 -1.300 1.00 0.74 H new ATOM 0 HE3 TRP A 584 9.076 -2.466 2.765 1.00 1.87 H new ATOM 0 HZ2 TRP A 584 11.926 -5.482 -0.011 1.00 1.60 H new ATOM 0 HZ3 TRP A 584 9.163 -4.889 3.204 1.00 2.29 H new ATOM 0 HH2 TRP A 584 10.568 -6.373 1.833 1.00 2.14 H new ATOM 568 N LYS A 585 9.366 3.042 -0.723 1.00 0.51 N ATOM 569 CA LYS A 585 8.490 4.197 -0.823 1.00 0.51 C ATOM 570 C LYS A 585 7.099 3.796 -1.310 1.00 0.45 C ATOM 571 O LYS A 585 6.942 2.781 -1.988 1.00 0.57 O ATOM 572 CB LYS A 585 9.120 5.276 -1.716 1.00 0.73 C ATOM 573 CG LYS A 585 9.813 4.743 -2.968 1.00 1.56 C ATOM 574 CD LYS A 585 8.818 4.220 -3.987 1.00 2.54 C ATOM 575 CE LYS A 585 9.492 3.833 -5.295 1.00 3.48 C ATOM 576 NZ LYS A 585 10.132 2.489 -5.228 1.00 3.95 N ATOM 0 H LYS A 585 9.830 2.792 -1.596 1.00 0.51 H new ATOM 0 HA LYS A 585 8.367 4.622 0.173 1.00 0.51 H new ATOM 0 HB2 LYS A 585 8.343 5.978 -2.018 1.00 0.73 H new ATOM 0 HB3 LYS A 585 9.845 5.838 -1.127 1.00 0.73 H new ATOM 0 HG2 LYS A 585 10.410 5.536 -3.418 1.00 1.56 H new ATOM 0 HG3 LYS A 585 10.501 3.945 -2.690 1.00 1.56 H new ATOM 0 HD2 LYS A 585 8.300 3.354 -3.576 1.00 2.54 H new ATOM 0 HD3 LYS A 585 8.062 4.982 -4.180 1.00 2.54 H new ATOM 0 HE2 LYS A 585 8.754 3.842 -6.097 1.00 3.48 H new ATOM 0 HE3 LYS A 585 10.246 4.579 -5.547 1.00 3.48 H new ATOM 0 HZ1 LYS A 585 10.577 2.271 -6.142 1.00 3.95 H new ATOM 0 HZ2 LYS A 585 10.855 2.486 -4.481 1.00 3.95 H new ATOM 0 HZ3 LYS A 585 9.410 1.771 -5.014 1.00 3.95 H new ATOM 590 N ASN A 586 6.103 4.598 -0.938 1.00 0.48 N ATOM 591 CA ASN A 586 4.689 4.265 -1.148 1.00 0.51 C ATOM 592 C ASN A 586 4.402 2.918 -0.504 1.00 0.39 C ATOM 593 O ASN A 586 3.666 2.094 -1.045 1.00 0.46 O ATOM 594 CB ASN A 586 4.291 4.217 -2.644 1.00 0.68 C ATOM 595 CG ASN A 586 4.630 5.480 -3.422 1.00 0.92 C ATOM 596 OD1 ASN A 586 5.600 6.178 -3.124 1.00 1.43 O ATOM 597 ND2 ASN A 586 3.837 5.778 -4.444 1.00 1.29 N ATOM 0 H ASN A 586 6.250 5.498 -0.482 1.00 0.48 H new ATOM 0 HA ASN A 586 4.095 5.056 -0.690 1.00 0.51 H new ATOM 0 HB2 ASN A 586 4.790 3.370 -3.114 1.00 0.68 H new ATOM 0 HB3 ASN A 586 3.219 4.036 -2.717 1.00 0.68 H new ATOM 0 HD21 ASN A 586 4.023 6.606 -5.009 1.00 1.29 H new ATOM 0 HD22 ASN A 586 3.042 5.179 -4.664 1.00 1.29 H new ATOM 604 N THR A 587 4.974 2.718 0.671 1.00 0.33 N ATOM 605 CA THR A 587 4.903 1.435 1.354 1.00 0.32 C ATOM 606 C THR A 587 4.571 1.636 2.831 1.00 0.30 C ATOM 607 O THR A 587 5.036 2.590 3.454 1.00 0.40 O ATOM 608 CB THR A 587 6.239 0.668 1.221 1.00 0.48 C ATOM 609 OG1 THR A 587 6.626 0.603 -0.159 1.00 0.65 O ATOM 610 CG2 THR A 587 6.119 -0.746 1.780 1.00 0.56 C ATOM 0 H THR A 587 5.497 3.433 1.176 1.00 0.33 H new ATOM 0 HA THR A 587 4.113 0.847 0.886 1.00 0.32 H new ATOM 0 HB THR A 587 6.996 1.204 1.794 1.00 0.48 H new ATOM 0 HG1 THR A 587 6.804 1.507 -0.492 1.00 0.65 H new ATOM 0 HG21 THR A 587 7.073 -1.262 1.673 1.00 0.56 H new ATOM 0 HG22 THR A 587 5.848 -0.698 2.835 1.00 0.56 H new ATOM 0 HG23 THR A 587 5.349 -1.290 1.232 1.00 0.56 H new ATOM 618 N ILE A 588 3.748 0.752 3.376 1.00 0.29 N ATOM 619 CA ILE A 588 3.341 0.830 4.769 1.00 0.30 C ATOM 620 C ILE A 588 3.267 -0.577 5.363 1.00 0.29 C ATOM 621 O ILE A 588 2.996 -1.541 4.647 1.00 0.32 O ATOM 622 CB ILE A 588 1.967 1.537 4.901 1.00 0.34 C ATOM 623 CG1 ILE A 588 1.577 1.726 6.370 1.00 0.65 C ATOM 624 CG2 ILE A 588 0.890 0.758 4.159 1.00 0.71 C ATOM 625 CD1 ILE A 588 0.267 2.460 6.560 1.00 0.70 C ATOM 0 H ILE A 588 3.346 -0.035 2.867 1.00 0.29 H new ATOM 0 HA ILE A 588 4.080 1.415 5.317 1.00 0.30 H new ATOM 0 HB ILE A 588 2.056 2.525 4.449 1.00 0.34 H new ATOM 0 HG12 ILE A 588 1.509 0.749 6.848 1.00 0.65 H new ATOM 0 HG13 ILE A 588 2.369 2.275 6.880 1.00 0.65 H new ATOM 0 HG21 ILE A 588 -0.067 1.270 4.263 1.00 0.71 H new ATOM 0 HG22 ILE A 588 1.152 0.690 3.103 1.00 0.71 H new ATOM 0 HG23 ILE A 588 0.812 -0.245 4.578 1.00 0.71 H new ATOM 0 HD11 ILE A 588 0.055 2.557 7.625 1.00 0.70 H new ATOM 0 HD12 ILE A 588 0.337 3.451 6.112 1.00 0.70 H new ATOM 0 HD13 ILE A 588 -0.536 1.901 6.080 1.00 0.70 H new ATOM 637 N GLU A 589 3.539 -0.703 6.656 1.00 0.32 N ATOM 638 CA GLU A 589 3.414 -1.987 7.322 1.00 0.31 C ATOM 639 C GLU A 589 2.041 -2.107 7.969 1.00 0.34 C ATOM 640 O GLU A 589 1.681 -1.316 8.840 1.00 0.45 O ATOM 641 CB GLU A 589 4.505 -2.171 8.379 1.00 0.42 C ATOM 642 CG GLU A 589 4.408 -3.496 9.118 1.00 0.48 C ATOM 643 CD GLU A 589 5.460 -3.652 10.194 1.00 0.79 C ATOM 644 OE1 GLU A 589 5.435 -2.884 11.178 1.00 1.35 O ATOM 645 OE2 GLU A 589 6.312 -4.555 10.072 1.00 1.25 O ATOM 0 H GLU A 589 3.845 0.062 7.257 1.00 0.32 H new ATOM 0 HA GLU A 589 3.531 -2.769 6.572 1.00 0.31 H new ATOM 0 HB2 GLU A 589 5.481 -2.101 7.900 1.00 0.42 H new ATOM 0 HB3 GLU A 589 4.444 -1.356 9.100 1.00 0.42 H new ATOM 0 HG2 GLU A 589 3.419 -3.582 9.569 1.00 0.48 H new ATOM 0 HG3 GLU A 589 4.504 -4.313 8.402 1.00 0.48 H new ATOM 652 N VAL A 590 1.279 -3.092 7.527 1.00 0.33 N ATOM 653 CA VAL A 590 -0.050 -3.340 8.054 1.00 0.43 C ATOM 654 C VAL A 590 -0.155 -4.789 8.501 1.00 0.43 C ATOM 655 O VAL A 590 0.163 -5.702 7.732 1.00 0.44 O ATOM 656 CB VAL A 590 -1.145 -3.056 7.002 1.00 0.55 C ATOM 657 CG1 VAL A 590 -2.529 -3.317 7.579 1.00 0.65 C ATOM 658 CG2 VAL A 590 -1.039 -1.628 6.483 1.00 0.64 C ATOM 0 H VAL A 590 1.564 -3.741 6.794 1.00 0.33 H new ATOM 0 HA VAL A 590 -0.205 -2.667 8.897 1.00 0.43 H new ATOM 0 HB VAL A 590 -0.992 -3.735 6.163 1.00 0.55 H new ATOM 0 HG11 VAL A 590 -3.284 -3.110 6.821 1.00 0.65 H new ATOM 0 HG12 VAL A 590 -2.603 -4.359 7.890 1.00 0.65 H new ATOM 0 HG13 VAL A 590 -2.692 -2.669 8.440 1.00 0.65 H new ATOM 0 HG21 VAL A 590 -1.820 -1.451 5.743 1.00 0.64 H new ATOM 0 HG22 VAL A 590 -1.159 -0.930 7.312 1.00 0.64 H new ATOM 0 HG23 VAL A 590 -0.062 -1.480 6.022 1.00 0.64 H new ATOM 668 N ASN A 591 -0.582 -4.991 9.746 1.00 0.51 N ATOM 669 CA ASN A 591 -0.727 -6.330 10.317 1.00 0.58 C ATOM 670 C ASN A 591 0.619 -7.062 10.305 1.00 0.52 C ATOM 671 O ASN A 591 0.695 -8.268 10.064 1.00 0.60 O ATOM 672 CB ASN A 591 -1.794 -7.119 9.537 1.00 0.69 C ATOM 673 CG ASN A 591 -2.200 -8.432 10.196 1.00 1.16 C ATOM 674 OD1 ASN A 591 -2.514 -9.404 9.508 1.00 2.03 O ATOM 675 ND2 ASN A 591 -2.229 -8.466 11.522 1.00 1.55 N ATOM 0 H ASN A 591 -0.836 -4.237 10.384 1.00 0.51 H new ATOM 0 HA ASN A 591 -1.053 -6.244 11.354 1.00 0.58 H new ATOM 0 HB2 ASN A 591 -2.679 -6.494 9.420 1.00 0.69 H new ATOM 0 HB3 ASN A 591 -1.417 -7.328 8.536 1.00 0.69 H new ATOM 0 HD21 ASN A 591 -2.518 -9.317 12.004 1.00 1.55 H new ATOM 0 HD22 ASN A 591 -1.962 -7.641 12.059 1.00 1.55 H new ATOM 682 N GLY A 592 1.687 -6.307 10.560 1.00 0.49 N ATOM 683 CA GLY A 592 3.017 -6.886 10.624 1.00 0.54 C ATOM 684 C GLY A 592 3.565 -7.263 9.259 1.00 0.51 C ATOM 685 O GLY A 592 4.580 -7.954 9.162 1.00 0.62 O ATOM 0 H GLY A 592 1.652 -5.301 10.724 1.00 0.49 H new ATOM 0 HA2 GLY A 592 3.694 -6.176 11.098 1.00 0.54 H new ATOM 0 HA3 GLY A 592 2.991 -7.773 11.257 1.00 0.54 H new ATOM 689 N LYS A 593 2.901 -6.804 8.204 1.00 0.42 N ATOM 690 CA LYS A 593 3.286 -7.147 6.841 1.00 0.46 C ATOM 691 C LYS A 593 3.446 -5.886 6.002 1.00 0.36 C ATOM 692 O LYS A 593 2.704 -4.921 6.167 1.00 0.33 O ATOM 693 CB LYS A 593 2.232 -8.063 6.220 1.00 0.61 C ATOM 694 CG LYS A 593 2.066 -9.384 6.954 1.00 0.82 C ATOM 695 CD LYS A 593 0.837 -10.137 6.479 1.00 1.48 C ATOM 696 CE LYS A 593 -0.441 -9.390 6.822 1.00 2.13 C ATOM 697 NZ LYS A 593 -1.653 -10.143 6.400 1.00 2.78 N ATOM 0 H LYS A 593 2.089 -6.190 8.268 1.00 0.42 H new ATOM 0 HA LYS A 593 4.242 -7.670 6.866 1.00 0.46 H new ATOM 0 HB2 LYS A 593 1.274 -7.543 6.204 1.00 0.61 H new ATOM 0 HB3 LYS A 593 2.503 -8.264 5.183 1.00 0.61 H new ATOM 0 HG2 LYS A 593 2.952 -10.000 6.801 1.00 0.82 H new ATOM 0 HG3 LYS A 593 1.988 -9.198 8.025 1.00 0.82 H new ATOM 0 HD2 LYS A 593 0.894 -10.286 5.401 1.00 1.48 H new ATOM 0 HD3 LYS A 593 0.816 -11.126 6.937 1.00 1.48 H new ATOM 0 HE2 LYS A 593 -0.480 -9.212 7.897 1.00 2.13 H new ATOM 0 HE3 LYS A 593 -0.433 -8.414 6.337 1.00 2.13 H new ATOM 0 HZ1 LYS A 593 -2.504 -9.600 6.651 1.00 2.78 H new ATOM 0 HZ2 LYS A 593 -1.629 -10.291 5.371 1.00 2.78 H new ATOM 0 HZ3 LYS A 593 -1.675 -11.064 6.882 1.00 2.78 H new ATOM 711 N TYR A 594 4.419 -5.894 5.106 1.00 0.43 N ATOM 712 CA TYR A 594 4.687 -4.736 4.265 1.00 0.40 C ATOM 713 C TYR A 594 3.821 -4.763 3.014 1.00 0.39 C ATOM 714 O TYR A 594 3.811 -5.745 2.272 1.00 0.48 O ATOM 715 CB TYR A 594 6.161 -4.687 3.873 1.00 0.53 C ATOM 716 CG TYR A 594 7.095 -4.602 5.061 1.00 0.63 C ATOM 717 CD1 TYR A 594 8.014 -5.613 5.315 1.00 1.35 C ATOM 718 CD2 TYR A 594 7.053 -3.521 5.930 1.00 1.37 C ATOM 719 CE1 TYR A 594 8.866 -5.546 6.400 1.00 1.44 C ATOM 720 CE2 TYR A 594 7.901 -3.447 7.019 1.00 1.45 C ATOM 721 CZ TYR A 594 8.817 -4.432 7.238 1.00 0.92 C ATOM 722 OH TYR A 594 9.651 -4.392 8.331 1.00 1.09 O ATOM 0 H TYR A 594 5.037 -6.689 4.941 1.00 0.43 H new ATOM 0 HA TYR A 594 4.443 -3.842 4.839 1.00 0.40 H new ATOM 0 HB2 TYR A 594 6.405 -5.576 3.291 1.00 0.53 H new ATOM 0 HB3 TYR A 594 6.329 -3.826 3.225 1.00 0.53 H new ATOM 0 HD1 TYR A 594 8.063 -6.465 4.653 1.00 1.35 H new ATOM 0 HD2 TYR A 594 6.346 -2.724 5.752 1.00 1.37 H new ATOM 0 HE1 TYR A 594 9.563 -6.347 6.597 1.00 1.44 H new ATOM 0 HE2 TYR A 594 7.838 -2.608 7.697 1.00 1.45 H new ATOM 0 HH TYR A 594 9.507 -3.556 8.822 1.00 1.09 H new ATOM 732 N PHE A 595 3.092 -3.680 2.799 1.00 0.34 N ATOM 733 CA PHE A 595 2.216 -3.545 1.640 1.00 0.36 C ATOM 734 C PHE A 595 2.363 -2.157 1.034 1.00 0.34 C ATOM 735 O PHE A 595 2.845 -1.234 1.692 1.00 0.37 O ATOM 736 CB PHE A 595 0.751 -3.761 2.039 1.00 0.42 C ATOM 737 CG PHE A 595 0.438 -5.148 2.525 1.00 0.44 C ATOM 738 CD1 PHE A 595 0.040 -5.358 3.833 1.00 1.30 C ATOM 739 CD2 PHE A 595 0.558 -6.238 1.679 1.00 1.25 C ATOM 740 CE1 PHE A 595 -0.232 -6.629 4.292 1.00 1.32 C ATOM 741 CE2 PHE A 595 0.283 -7.512 2.133 1.00 1.31 C ATOM 742 CZ PHE A 595 -0.170 -7.707 3.400 1.00 0.62 C ATOM 0 H PHE A 595 3.089 -2.870 3.419 1.00 0.34 H new ATOM 0 HA PHE A 595 2.504 -4.301 0.909 1.00 0.36 H new ATOM 0 HB2 PHE A 595 0.491 -3.048 2.821 1.00 0.42 H new ATOM 0 HB3 PHE A 595 0.117 -3.538 1.181 1.00 0.42 H new ATOM 0 HD1 PHE A 595 -0.059 -4.516 4.502 1.00 1.30 H new ATOM 0 HD2 PHE A 595 0.869 -6.090 0.656 1.00 1.25 H new ATOM 0 HE1 PHE A 595 -0.490 -6.792 5.328 1.00 1.32 H new ATOM 0 HE2 PHE A 595 0.428 -8.359 1.478 1.00 1.31 H new ATOM 0 HZ PHE A 595 -0.481 -8.691 3.718 1.00 0.62 H new ATOM 752 N HIS A 596 1.957 -2.004 -0.223 1.00 0.35 N ATOM 753 CA HIS A 596 1.910 -0.681 -0.835 1.00 0.33 C ATOM 754 C HIS A 596 0.923 0.192 -0.079 1.00 0.31 C ATOM 755 O HIS A 596 -0.240 -0.178 0.094 1.00 0.38 O ATOM 756 CB HIS A 596 1.464 -0.768 -2.298 1.00 0.39 C ATOM 757 CG HIS A 596 2.582 -0.887 -3.287 1.00 0.38 C ATOM 758 ND1 HIS A 596 2.396 -1.491 -4.516 1.00 0.43 N ATOM 759 CD2 HIS A 596 3.858 -0.438 -3.201 1.00 0.50 C ATOM 760 CE1 HIS A 596 3.566 -1.392 -5.137 1.00 0.53 C ATOM 761 NE2 HIS A 596 4.475 -0.765 -4.381 1.00 0.59 N ATOM 0 H HIS A 596 1.660 -2.768 -0.830 1.00 0.35 H new ATOM 0 HA HIS A 596 2.911 -0.252 -0.793 1.00 0.33 H new ATOM 0 HB2 HIS A 596 0.803 -1.628 -2.412 1.00 0.39 H new ATOM 0 HB3 HIS A 596 0.877 0.119 -2.538 1.00 0.39 H new ATOM 0 HD2 HIS A 596 4.303 0.078 -2.364 1.00 0.50 H new ATOM 0 HE1 HIS A 596 3.760 -1.771 -6.130 1.00 0.53 H new ATOM 0 HE2 HIS A 596 5.443 -0.568 -4.634 1.00 0.59 H new ATOM 769 N SER A 597 1.386 1.360 0.336 1.00 0.30 N ATOM 770 CA SER A 597 0.551 2.306 1.063 1.00 0.32 C ATOM 771 C SER A 597 -0.549 2.827 0.152 1.00 0.33 C ATOM 772 O SER A 597 -1.655 3.124 0.595 1.00 0.42 O ATOM 773 CB SER A 597 1.403 3.468 1.599 1.00 0.38 C ATOM 774 OG SER A 597 0.630 4.351 2.400 1.00 1.13 O ATOM 0 H SER A 597 2.343 1.678 0.181 1.00 0.30 H new ATOM 0 HA SER A 597 0.094 1.798 1.912 1.00 0.32 H new ATOM 0 HB2 SER A 597 2.232 3.073 2.186 1.00 0.38 H new ATOM 0 HB3 SER A 597 1.838 4.018 0.764 1.00 0.38 H new ATOM 0 HG SER A 597 1.199 5.078 2.728 1.00 1.13 H new ATOM 780 N THR A 598 -0.225 2.921 -1.130 1.00 0.31 N ATOM 781 CA THR A 598 -1.164 3.395 -2.132 1.00 0.36 C ATOM 782 C THR A 598 -2.292 2.368 -2.337 1.00 0.38 C ATOM 783 O THR A 598 -3.451 2.722 -2.550 1.00 0.47 O ATOM 784 CB THR A 598 -0.421 3.687 -3.472 1.00 0.45 C ATOM 785 OG1 THR A 598 -1.274 4.384 -4.384 1.00 1.40 O ATOM 786 CG2 THR A 598 0.081 2.406 -4.126 1.00 1.33 C ATOM 0 H THR A 598 0.692 2.672 -1.502 1.00 0.31 H new ATOM 0 HA THR A 598 -1.614 4.325 -1.783 1.00 0.36 H new ATOM 0 HB THR A 598 0.439 4.312 -3.231 1.00 0.45 H new ATOM 0 HG1 THR A 598 -0.789 4.559 -5.217 1.00 1.40 H new ATOM 0 HG21 THR A 598 0.593 2.649 -5.057 1.00 1.33 H new ATOM 0 HG22 THR A 598 0.773 1.901 -3.452 1.00 1.33 H new ATOM 0 HG23 THR A 598 -0.764 1.750 -4.337 1.00 1.33 H new ATOM 794 N CYS A 599 -1.932 1.090 -2.235 1.00 0.40 N ATOM 795 CA CYS A 599 -2.869 -0.013 -2.466 1.00 0.52 C ATOM 796 C CYS A 599 -3.831 -0.218 -1.301 1.00 0.59 C ATOM 797 O CYS A 599 -4.955 -0.669 -1.495 1.00 0.81 O ATOM 798 CB CYS A 599 -2.117 -1.310 -2.745 1.00 0.65 C ATOM 799 SG CYS A 599 -1.073 -1.250 -4.236 1.00 0.80 S ATOM 0 H CYS A 599 -0.988 0.789 -1.991 1.00 0.40 H new ATOM 0 HA CYS A 599 -3.461 0.262 -3.339 1.00 0.52 H new ATOM 0 HB2 CYS A 599 -1.492 -1.548 -1.885 1.00 0.65 H new ATOM 0 HB3 CYS A 599 -2.838 -2.121 -2.850 1.00 0.65 H new ATOM 804 N TYR A 600 -3.381 0.110 -0.098 1.00 0.72 N ATOM 805 CA TYR A 600 -4.127 -0.178 1.128 1.00 0.76 C ATOM 806 C TYR A 600 -5.548 0.391 1.075 1.00 0.92 C ATOM 807 O TYR A 600 -6.475 -0.168 1.663 1.00 1.32 O ATOM 808 CB TYR A 600 -3.369 0.371 2.346 1.00 1.23 C ATOM 809 CG TYR A 600 -4.069 0.109 3.666 1.00 1.21 C ATOM 810 CD1 TYR A 600 -4.599 1.156 4.413 1.00 1.54 C ATOM 811 CD2 TYR A 600 -4.191 -1.181 4.167 1.00 1.81 C ATOM 812 CE1 TYR A 600 -5.230 0.923 5.620 1.00 1.58 C ATOM 813 CE2 TYR A 600 -4.822 -1.422 5.372 1.00 1.88 C ATOM 814 CZ TYR A 600 -5.367 -0.378 6.077 1.00 1.34 C ATOM 815 OH TYR A 600 -5.967 -0.600 7.299 1.00 1.50 O ATOM 0 H TYR A 600 -2.491 0.582 0.060 1.00 0.72 H new ATOM 0 HA TYR A 600 -4.215 -1.260 1.221 1.00 0.76 H new ATOM 0 HB2 TYR A 600 -2.375 -0.076 2.376 1.00 1.23 H new ATOM 0 HB3 TYR A 600 -3.232 1.445 2.224 1.00 1.23 H new ATOM 0 HD1 TYR A 600 -4.516 2.167 4.044 1.00 1.54 H new ATOM 0 HD2 TYR A 600 -3.786 -2.009 3.605 1.00 1.81 H new ATOM 0 HE1 TYR A 600 -5.613 1.748 6.202 1.00 1.58 H new ATOM 0 HE2 TYR A 600 -4.886 -2.429 5.758 1.00 1.88 H new ATOM 0 HH TYR A 600 -5.991 -1.563 7.482 1.00 1.50 H new ATOM 825 N HIS A 601 -5.712 1.507 0.381 1.00 1.32 N ATOM 826 CA HIS A 601 -7.014 2.159 0.262 1.00 2.05 C ATOM 827 C HIS A 601 -8.058 1.239 -0.378 1.00 2.31 C ATOM 828 O HIS A 601 -9.251 1.370 -0.098 1.00 2.87 O ATOM 829 CB HIS A 601 -6.889 3.448 -0.559 1.00 2.65 C ATOM 830 CG HIS A 601 -6.102 4.526 0.128 1.00 3.21 C ATOM 831 ND1 HIS A 601 -6.417 5.854 -0.027 1.00 3.75 N ATOM 832 CD2 HIS A 601 -5.023 4.415 0.941 1.00 3.78 C ATOM 833 CE1 HIS A 601 -5.524 6.518 0.689 1.00 4.41 C ATOM 834 NE2 HIS A 601 -4.661 5.689 1.293 1.00 4.52 N ATOM 0 H HIS A 601 -4.957 1.985 -0.112 1.00 1.32 H new ATOM 0 HA HIS A 601 -7.351 2.398 1.271 1.00 2.05 H new ATOM 0 HB2 HIS A 601 -6.415 3.216 -1.513 1.00 2.65 H new ATOM 0 HB3 HIS A 601 -7.887 3.825 -0.782 1.00 2.65 H new ATOM 0 HD2 HIS A 601 -4.542 3.499 1.251 1.00 3.78 H new ATOM 0 HE1 HIS A 601 -5.494 7.594 0.776 1.00 4.41 H new ATOM 0 HE2 HIS A 601 -3.884 5.955 1.898 1.00 4.52 H new ATOM 842 N GLU A 602 -7.618 0.294 -1.211 1.00 2.11 N ATOM 843 CA GLU A 602 -8.557 -0.562 -1.942 1.00 2.52 C ATOM 844 C GLU A 602 -9.267 -1.539 -1.004 1.00 2.51 C ATOM 845 O GLU A 602 -10.431 -1.883 -1.220 1.00 3.03 O ATOM 846 CB GLU A 602 -7.856 -1.308 -3.105 1.00 2.62 C ATOM 847 CG GLU A 602 -6.978 -2.499 -2.712 1.00 2.43 C ATOM 848 CD GLU A 602 -7.761 -3.787 -2.521 1.00 3.14 C ATOM 849 OE1 GLU A 602 -8.513 -4.171 -3.440 1.00 3.38 O ATOM 850 OE2 GLU A 602 -7.623 -4.423 -1.455 1.00 3.85 O ATOM 0 H GLU A 602 -6.633 0.103 -1.395 1.00 2.11 H new ATOM 0 HA GLU A 602 -9.317 0.086 -2.379 1.00 2.52 H new ATOM 0 HB2 GLU A 602 -8.621 -1.660 -3.797 1.00 2.62 H new ATOM 0 HB3 GLU A 602 -7.239 -0.592 -3.649 1.00 2.62 H new ATOM 0 HG2 GLU A 602 -6.221 -2.653 -3.481 1.00 2.43 H new ATOM 0 HG3 GLU A 602 -6.450 -2.263 -1.788 1.00 2.43 H new ATOM 857 N THR A 603 -8.567 -1.973 0.039 1.00 2.11 N ATOM 858 CA THR A 603 -9.112 -2.959 0.963 1.00 2.36 C ATOM 859 C THR A 603 -9.907 -2.284 2.075 1.00 2.86 C ATOM 860 O THR A 603 -10.748 -2.911 2.723 1.00 3.30 O ATOM 861 CB THR A 603 -8.002 -3.851 1.577 1.00 2.18 C ATOM 862 OG1 THR A 603 -8.584 -4.883 2.394 1.00 2.46 O ATOM 863 CG2 THR A 603 -7.032 -3.041 2.423 1.00 2.65 C ATOM 0 H THR A 603 -7.623 -1.658 0.265 1.00 2.11 H new ATOM 0 HA THR A 603 -9.780 -3.599 0.386 1.00 2.36 H new ATOM 0 HB THR A 603 -7.452 -4.296 0.748 1.00 2.18 H new ATOM 0 HG1 THR A 603 -7.873 -5.440 2.774 1.00 2.46 H new ATOM 0 HG21 THR A 603 -6.270 -3.702 2.835 1.00 2.65 H new ATOM 0 HG22 THR A 603 -6.557 -2.280 1.804 1.00 2.65 H new ATOM 0 HG23 THR A 603 -7.574 -2.559 3.237 1.00 2.65 H new TER 871 THR A 603 HETATM 872 ZN ZN A 701 0.443 -2.555 -5.426 1.00 0.42 ZN