USER MOD reduce.3.24.130724 H: found=0, std=0, add=255, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 257 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 615 HIS HE2 : A 615 HIS NE2 : A 100 ZNZN :(H bumps) USER MOD NoAdj-H: A 619 HIS HE2 : A 619 HIS NE2 : A 100 ZNZN :(H bumps) USER MOD Set 1.1: A 617 LYS NZ :NH3+ 147:sc= 0.87 (180deg=-0.499) USER MOD Set 1.2: A 620 GLN : amide:sc= 0.578 K(o=1.4,f=-1.7) USER MOD Single : A 595 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 596 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 604 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 607 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 609 SER OG : rot 90:sc= 1.28 USER MOD Single : A 611 HIS : no HD1:sc= -1.26 X(o=-1.3,f=-0.8) USER MOD Single : A 613 SER OG : rot -108:sc= 1.19 USER MOD Single : A 614 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 618 THR OG1 : rot 51:sc= 1.29 USER MOD Single : A 621 ASN : amide:sc= -0.119 X(o=-0.12,f=0) USER MOD Single : A 622 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 623 LYS NZ :NH3+ -172:sc= -0.017 (180deg=-0.115) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 595 2.558 -0.785 -12.317 1.00 0.00 N ATOM 2 CA LYS A 595 1.829 0.508 -12.242 1.00 0.00 C ATOM 3 C LYS A 595 2.703 1.599 -11.631 1.00 0.00 C ATOM 4 O LYS A 595 3.879 1.378 -11.343 1.00 0.00 O ATOM 5 CB LYS A 595 0.565 0.306 -11.402 1.00 0.00 C ATOM 6 CG LYS A 595 -0.711 0.723 -12.115 1.00 0.00 C ATOM 7 CD LYS A 595 -1.519 -0.484 -12.567 1.00 0.00 C ATOM 8 CE LYS A 595 -3.013 -0.214 -12.494 1.00 0.00 C ATOM 9 NZ LYS A 595 -3.587 0.101 -13.831 1.00 0.00 N ATOM 0 HA LYS A 595 1.563 0.829 -13.249 1.00 0.00 H new ATOM 0 HB2 LYS A 595 0.489 -0.745 -11.122 1.00 0.00 H new ATOM 0 HB3 LYS A 595 0.658 0.876 -10.478 1.00 0.00 H new ATOM 0 HG2 LYS A 595 -1.316 1.338 -11.449 1.00 0.00 H new ATOM 0 HG3 LYS A 595 -0.461 1.339 -12.979 1.00 0.00 H new ATOM 0 HD2 LYS A 595 -1.245 -0.744 -13.589 1.00 0.00 H new ATOM 0 HD3 LYS A 595 -1.273 -1.343 -11.942 1.00 0.00 H new ATOM 0 HE2 LYS A 595 -3.519 -1.085 -12.078 1.00 0.00 H new ATOM 0 HE3 LYS A 595 -3.199 0.618 -11.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 595 -4.607 0.279 -13.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 595 -3.122 0.947 -14.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 595 -3.433 -0.703 -14.473 1.00 0.00 H new ATOM 25 N LYS A 596 2.119 2.777 -11.435 1.00 0.00 N ATOM 26 CA LYS A 596 2.845 3.903 -10.858 1.00 0.00 C ATOM 27 C LYS A 596 2.341 4.209 -9.450 1.00 0.00 C ATOM 28 O LYS A 596 2.306 5.365 -9.030 1.00 0.00 O ATOM 29 CB LYS A 596 2.701 5.140 -11.748 1.00 0.00 C ATOM 30 CG LYS A 596 4.029 5.786 -12.109 1.00 0.00 C ATOM 31 CD LYS A 596 4.628 6.531 -10.926 1.00 0.00 C ATOM 32 CE LYS A 596 5.759 5.743 -10.286 1.00 0.00 C ATOM 33 NZ LYS A 596 7.048 5.937 -11.005 1.00 0.00 N ATOM 0 H LYS A 596 1.146 2.977 -11.667 1.00 0.00 H new ATOM 0 HA LYS A 596 3.899 3.632 -10.796 1.00 0.00 H new ATOM 0 HB2 LYS A 596 2.181 4.860 -12.664 1.00 0.00 H new ATOM 0 HB3 LYS A 596 2.076 5.873 -11.239 1.00 0.00 H new ATOM 0 HG2 LYS A 596 4.726 5.020 -12.449 1.00 0.00 H new ATOM 0 HG3 LYS A 596 3.885 6.477 -12.940 1.00 0.00 H new ATOM 0 HD2 LYS A 596 5.000 7.501 -11.256 1.00 0.00 H new ATOM 0 HD3 LYS A 596 3.852 6.723 -10.185 1.00 0.00 H new ATOM 0 HE2 LYS A 596 5.873 6.051 -9.247 1.00 0.00 H new ATOM 0 HE3 LYS A 596 5.504 4.683 -10.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 596 7.793 5.383 -10.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 596 6.947 5.619 -11.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 596 7.305 6.945 -10.991 1.00 0.00 H new ATOM 47 N PHE A 597 1.951 3.164 -8.727 1.00 0.00 N ATOM 48 CA PHE A 597 1.449 3.320 -7.367 1.00 0.00 C ATOM 49 C PHE A 597 2.419 2.716 -6.357 1.00 0.00 C ATOM 50 O PHE A 597 3.134 1.761 -6.662 1.00 0.00 O ATOM 51 CB PHE A 597 0.076 2.660 -7.229 1.00 0.00 C ATOM 52 CG PHE A 597 -0.942 3.185 -8.201 1.00 0.00 C ATOM 53 CD1 PHE A 597 -1.162 4.547 -8.326 1.00 0.00 C ATOM 54 CD2 PHE A 597 -1.678 2.316 -8.991 1.00 0.00 C ATOM 55 CE1 PHE A 597 -2.097 5.034 -9.220 1.00 0.00 C ATOM 56 CE2 PHE A 597 -2.614 2.796 -9.887 1.00 0.00 C ATOM 57 CZ PHE A 597 -2.824 4.157 -10.002 1.00 0.00 C ATOM 0 H PHE A 597 1.973 2.200 -9.060 1.00 0.00 H new ATOM 0 HA PHE A 597 1.355 4.386 -7.161 1.00 0.00 H new ATOM 0 HB2 PHE A 597 0.183 1.585 -7.372 1.00 0.00 H new ATOM 0 HB3 PHE A 597 -0.291 2.812 -6.214 1.00 0.00 H new ATOM 0 HD1 PHE A 597 -0.596 5.237 -7.717 1.00 0.00 H new ATOM 0 HD2 PHE A 597 -1.518 1.251 -8.905 1.00 0.00 H new ATOM 0 HE1 PHE A 597 -2.259 6.098 -9.307 1.00 0.00 H new ATOM 0 HE2 PHE A 597 -3.181 2.108 -10.497 1.00 0.00 H new ATOM 0 HZ PHE A 597 -3.555 4.534 -10.702 1.00 0.00 H new ATOM 67 N ALA A 598 2.439 3.279 -5.153 1.00 0.00 N ATOM 68 CA ALA A 598 3.321 2.796 -4.099 1.00 0.00 C ATOM 69 C ALA A 598 2.801 3.194 -2.722 1.00 0.00 C ATOM 70 O ALA A 598 1.965 4.089 -2.598 1.00 0.00 O ATOM 71 CB ALA A 598 4.732 3.327 -4.305 1.00 0.00 C ATOM 0 H ALA A 598 1.854 4.070 -4.884 1.00 0.00 H new ATOM 0 HA ALA A 598 3.343 1.707 -4.150 1.00 0.00 H new ATOM 0 HB1 ALA A 598 5.379 2.958 -3.510 1.00 0.00 H new ATOM 0 HB2 ALA A 598 5.111 2.988 -5.269 1.00 0.00 H new ATOM 0 HB3 ALA A 598 4.717 4.417 -4.284 1.00 0.00 H new ATOM 77 N CYS A 599 3.301 2.523 -1.690 1.00 0.00 N ATOM 78 CA CYS A 599 2.888 2.805 -0.320 1.00 0.00 C ATOM 79 C CYS A 599 3.607 4.040 0.223 1.00 0.00 C ATOM 80 O CYS A 599 4.830 4.142 0.134 1.00 0.00 O ATOM 81 CB CYS A 599 3.177 1.602 0.576 1.00 0.00 C ATOM 82 SG CYS A 599 2.664 1.829 2.294 1.00 0.00 S ATOM 0 H CYS A 599 3.994 1.779 -1.776 1.00 0.00 H new ATOM 0 HA CYS A 599 1.816 3.002 -0.323 1.00 0.00 H new ATOM 0 HB2 CYS A 599 2.670 0.727 0.168 1.00 0.00 H new ATOM 0 HB3 CYS A 599 4.246 1.391 0.551 1.00 0.00 H new ATOM 87 N PRO A 600 2.856 5.000 0.794 1.00 0.00 N ATOM 88 CA PRO A 600 3.432 6.226 1.347 1.00 0.00 C ATOM 89 C PRO A 600 3.988 6.027 2.755 1.00 0.00 C ATOM 90 O PRO A 600 4.871 6.764 3.194 1.00 0.00 O ATOM 91 CB PRO A 600 2.238 7.175 1.374 1.00 0.00 C ATOM 92 CG PRO A 600 1.062 6.288 1.602 1.00 0.00 C ATOM 93 CD PRO A 600 1.387 4.970 0.943 1.00 0.00 C ATOM 0 HA PRO A 600 4.278 6.587 0.762 1.00 0.00 H new ATOM 0 HB2 PRO A 600 2.337 7.915 2.168 1.00 0.00 H new ATOM 0 HB3 PRO A 600 2.146 7.724 0.437 1.00 0.00 H new ATOM 0 HG2 PRO A 600 0.878 6.154 2.668 1.00 0.00 H new ATOM 0 HG3 PRO A 600 0.159 6.723 1.175 1.00 0.00 H new ATOM 0 HD2 PRO A 600 1.065 4.127 1.555 1.00 0.00 H new ATOM 0 HD3 PRO A 600 0.889 4.872 -0.022 1.00 0.00 H new ATOM 101 N GLU A 601 3.462 5.030 3.460 1.00 0.00 N ATOM 102 CA GLU A 601 3.902 4.737 4.820 1.00 0.00 C ATOM 103 C GLU A 601 5.251 4.024 4.824 1.00 0.00 C ATOM 104 O GLU A 601 6.007 4.114 5.792 1.00 0.00 O ATOM 105 CB GLU A 601 2.859 3.880 5.540 1.00 0.00 C ATOM 106 CG GLU A 601 1.604 4.646 5.926 1.00 0.00 C ATOM 107 CD GLU A 601 1.440 4.780 7.428 1.00 0.00 C ATOM 108 OE1 GLU A 601 2.454 4.667 8.148 1.00 0.00 O ATOM 109 OE2 GLU A 601 0.298 4.999 7.883 1.00 0.00 O ATOM 0 H GLU A 601 2.730 4.411 3.112 1.00 0.00 H new ATOM 0 HA GLU A 601 4.016 5.685 5.346 1.00 0.00 H new ATOM 0 HB2 GLU A 601 2.581 3.044 4.898 1.00 0.00 H new ATOM 0 HB3 GLU A 601 3.307 3.456 6.439 1.00 0.00 H new ATOM 0 HG2 GLU A 601 1.637 5.639 5.478 1.00 0.00 H new ATOM 0 HG3 GLU A 601 0.732 4.139 5.513 1.00 0.00 H new ATOM 116 N CYS A 602 5.550 3.316 3.739 1.00 0.00 N ATOM 117 CA CYS A 602 6.809 2.591 3.624 1.00 0.00 C ATOM 118 C CYS A 602 7.444 2.834 2.256 1.00 0.00 C ATOM 119 O CYS A 602 6.867 3.517 1.411 1.00 0.00 O ATOM 120 CB CYS A 602 6.580 1.094 3.856 1.00 0.00 C ATOM 121 SG CYS A 602 5.615 0.281 2.562 1.00 0.00 S ATOM 0 H CYS A 602 4.938 3.229 2.928 1.00 0.00 H new ATOM 0 HA CYS A 602 7.495 2.959 4.387 1.00 0.00 H new ATOM 0 HB2 CYS A 602 7.547 0.599 3.937 1.00 0.00 H new ATOM 0 HB3 CYS A 602 6.072 0.960 4.811 1.00 0.00 H new ATOM 126 N PRO A 603 8.649 2.289 2.023 1.00 0.00 N ATOM 127 CA PRO A 603 9.360 2.460 0.767 1.00 0.00 C ATOM 128 C PRO A 603 9.046 1.371 -0.259 1.00 0.00 C ATOM 129 O PRO A 603 9.521 1.426 -1.393 1.00 0.00 O ATOM 130 CB PRO A 603 10.822 2.386 1.202 1.00 0.00 C ATOM 131 CG PRO A 603 10.834 1.527 2.432 1.00 0.00 C ATOM 132 CD PRO A 603 9.421 1.474 2.970 1.00 0.00 C ATOM 0 HA PRO A 603 9.083 3.386 0.263 1.00 0.00 H new ATOM 0 HB2 PRO A 603 11.443 1.955 0.417 1.00 0.00 H new ATOM 0 HB3 PRO A 603 11.219 3.379 1.413 1.00 0.00 H new ATOM 0 HG2 PRO A 603 11.191 0.525 2.195 1.00 0.00 H new ATOM 0 HG3 PRO A 603 11.513 1.938 3.179 1.00 0.00 H new ATOM 0 HD2 PRO A 603 9.048 0.451 3.012 1.00 0.00 H new ATOM 0 HD3 PRO A 603 9.364 1.876 3.982 1.00 0.00 H new ATOM 140 N LYS A 604 8.245 0.385 0.137 1.00 0.00 N ATOM 141 CA LYS A 604 7.879 -0.702 -0.765 1.00 0.00 C ATOM 142 C LYS A 604 7.134 -0.167 -1.984 1.00 0.00 C ATOM 143 O LYS A 604 6.796 1.015 -2.045 1.00 0.00 O ATOM 144 CB LYS A 604 7.017 -1.736 -0.039 1.00 0.00 C ATOM 145 CG LYS A 604 7.790 -2.577 0.964 1.00 0.00 C ATOM 146 CD LYS A 604 6.966 -2.860 2.210 1.00 0.00 C ATOM 147 CE LYS A 604 7.505 -4.057 2.975 1.00 0.00 C ATOM 148 NZ LYS A 604 6.739 -5.298 2.676 1.00 0.00 N ATOM 0 H LYS A 604 7.840 0.317 1.070 1.00 0.00 H new ATOM 0 HA LYS A 604 8.797 -1.183 -1.102 1.00 0.00 H new ATOM 0 HB2 LYS A 604 6.207 -1.222 0.478 1.00 0.00 H new ATOM 0 HB3 LYS A 604 6.558 -2.395 -0.776 1.00 0.00 H new ATOM 0 HG2 LYS A 604 8.084 -3.518 0.500 1.00 0.00 H new ATOM 0 HG3 LYS A 604 8.707 -2.059 1.244 1.00 0.00 H new ATOM 0 HD2 LYS A 604 6.969 -1.982 2.856 1.00 0.00 H new ATOM 0 HD3 LYS A 604 5.929 -3.044 1.928 1.00 0.00 H new ATOM 0 HE2 LYS A 604 8.554 -4.208 2.721 1.00 0.00 H new ATOM 0 HE3 LYS A 604 7.463 -3.853 4.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 604 7.138 -6.091 3.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 604 5.743 -5.164 2.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 604 6.800 -5.507 1.659 1.00 0.00 H new ATOM 162 N ARG A 605 6.883 -1.042 -2.951 1.00 0.00 N ATOM 163 CA ARG A 605 6.178 -0.653 -4.168 1.00 0.00 C ATOM 164 C ARG A 605 5.240 -1.762 -4.634 1.00 0.00 C ATOM 165 O ARG A 605 5.488 -2.942 -4.390 1.00 0.00 O ATOM 166 CB ARG A 605 7.178 -0.315 -5.275 1.00 0.00 C ATOM 167 CG ARG A 605 8.239 0.689 -4.851 1.00 0.00 C ATOM 168 CD ARG A 605 8.731 1.515 -6.030 1.00 0.00 C ATOM 169 NE ARG A 605 10.173 1.385 -6.227 1.00 0.00 N ATOM 170 CZ ARG A 605 10.754 0.312 -6.758 1.00 0.00 C ATOM 171 NH1 ARG A 605 10.022 -0.725 -7.146 1.00 0.00 N ATOM 172 NH2 ARG A 605 12.072 0.275 -6.902 1.00 0.00 N ATOM 0 H ARG A 605 7.156 -2.024 -2.917 1.00 0.00 H new ATOM 0 HA ARG A 605 5.581 0.231 -3.945 1.00 0.00 H new ATOM 0 HB2 ARG A 605 7.668 -1.232 -5.603 1.00 0.00 H new ATOM 0 HB3 ARG A 605 6.636 0.082 -6.134 1.00 0.00 H new ATOM 0 HG2 ARG A 605 7.830 1.351 -4.088 1.00 0.00 H new ATOM 0 HG3 ARG A 605 9.079 0.162 -4.399 1.00 0.00 H new ATOM 0 HD2 ARG A 605 8.212 1.200 -6.935 1.00 0.00 H new ATOM 0 HD3 ARG A 605 8.481 2.563 -5.868 1.00 0.00 H new ATOM 0 HE ARG A 605 10.769 2.162 -5.941 1.00 0.00 H new ATOM 0 HH11 ARG A 605 9.008 -0.702 -7.038 1.00 0.00 H new ATOM 0 HH12 ARG A 605 10.473 -1.544 -7.552 1.00 0.00 H new ATOM 0 HH21 ARG A 605 12.640 1.069 -6.606 1.00 0.00 H new ATOM 0 HH22 ARG A 605 12.518 -0.547 -7.309 1.00 0.00 H new ATOM 186 N PHE A 606 4.162 -1.372 -5.308 1.00 0.00 N ATOM 187 CA PHE A 606 3.185 -2.331 -5.811 1.00 0.00 C ATOM 188 C PHE A 606 2.844 -2.043 -7.269 1.00 0.00 C ATOM 189 O PHE A 606 2.859 -0.892 -7.704 1.00 0.00 O ATOM 190 CB PHE A 606 1.914 -2.291 -4.960 1.00 0.00 C ATOM 191 CG PHE A 606 2.153 -2.599 -3.509 1.00 0.00 C ATOM 192 CD1 PHE A 606 2.930 -1.758 -2.729 1.00 0.00 C ATOM 193 CD2 PHE A 606 1.600 -3.728 -2.927 1.00 0.00 C ATOM 194 CE1 PHE A 606 3.152 -2.038 -1.394 1.00 0.00 C ATOM 195 CE2 PHE A 606 1.819 -4.013 -1.592 1.00 0.00 C ATOM 196 CZ PHE A 606 2.596 -3.167 -0.825 1.00 0.00 C ATOM 0 H PHE A 606 3.943 -0.398 -5.518 1.00 0.00 H new ATOM 0 HA PHE A 606 3.624 -3.327 -5.748 1.00 0.00 H new ATOM 0 HB2 PHE A 606 1.462 -1.303 -5.044 1.00 0.00 H new ATOM 0 HB3 PHE A 606 1.195 -3.006 -5.361 1.00 0.00 H new ATOM 0 HD1 PHE A 606 3.367 -0.874 -3.169 1.00 0.00 H new ATOM 0 HD2 PHE A 606 0.991 -4.392 -3.522 1.00 0.00 H new ATOM 0 HE1 PHE A 606 3.760 -1.375 -0.796 1.00 0.00 H new ATOM 0 HE2 PHE A 606 1.383 -4.896 -1.149 1.00 0.00 H new ATOM 0 HZ PHE A 606 2.769 -3.388 0.218 1.00 0.00 H new ATOM 206 N MET A 607 2.537 -3.096 -8.019 1.00 0.00 N ATOM 207 CA MET A 607 2.192 -2.954 -9.428 1.00 0.00 C ATOM 208 C MET A 607 0.679 -2.959 -9.621 1.00 0.00 C ATOM 209 O MET A 607 0.176 -3.413 -10.649 1.00 0.00 O ATOM 210 CB MET A 607 2.826 -4.080 -10.247 1.00 0.00 C ATOM 211 CG MET A 607 4.223 -3.755 -10.748 1.00 0.00 C ATOM 212 SD MET A 607 5.110 -5.214 -11.328 1.00 0.00 S ATOM 213 CE MET A 607 6.225 -4.481 -12.522 1.00 0.00 C ATOM 0 H MET A 607 2.520 -4.056 -7.675 1.00 0.00 H new ATOM 0 HA MET A 607 2.582 -1.998 -9.776 1.00 0.00 H new ATOM 0 HB2 MET A 607 2.869 -4.982 -9.637 1.00 0.00 H new ATOM 0 HB3 MET A 607 2.185 -4.302 -11.100 1.00 0.00 H new ATOM 0 HG2 MET A 607 4.154 -3.030 -11.559 1.00 0.00 H new ATOM 0 HG3 MET A 607 4.792 -3.284 -9.946 1.00 0.00 H new ATOM 0 HE1 MET A 607 6.843 -5.260 -12.969 1.00 0.00 H new ATOM 0 HE2 MET A 607 5.648 -3.984 -13.302 1.00 0.00 H new ATOM 0 HE3 MET A 607 6.864 -3.752 -12.023 1.00 0.00 H new ATOM 223 N ARG A 608 -0.042 -2.450 -8.627 1.00 0.00 N ATOM 224 CA ARG A 608 -1.498 -2.396 -8.690 1.00 0.00 C ATOM 225 C ARG A 608 -2.070 -1.689 -7.465 1.00 0.00 C ATOM 226 O ARG A 608 -1.769 -2.053 -6.329 1.00 0.00 O ATOM 227 CB ARG A 608 -2.077 -3.808 -8.794 1.00 0.00 C ATOM 228 CG ARG A 608 -3.594 -3.838 -8.892 1.00 0.00 C ATOM 229 CD ARG A 608 -4.083 -5.100 -9.582 1.00 0.00 C ATOM 230 NE ARG A 608 -5.206 -4.834 -10.478 1.00 0.00 N ATOM 231 CZ ARG A 608 -6.035 -5.773 -10.927 1.00 0.00 C ATOM 232 NH1 ARG A 608 -5.872 -7.040 -10.566 1.00 0.00 N ATOM 233 NH2 ARG A 608 -7.030 -5.445 -11.739 1.00 0.00 N ATOM 0 H ARG A 608 0.358 -2.069 -7.769 1.00 0.00 H new ATOM 0 HA ARG A 608 -1.778 -1.829 -9.578 1.00 0.00 H new ATOM 0 HB2 ARG A 608 -1.655 -4.301 -9.670 1.00 0.00 H new ATOM 0 HB3 ARG A 608 -1.766 -4.384 -7.923 1.00 0.00 H new ATOM 0 HG2 ARG A 608 -4.025 -3.778 -7.893 1.00 0.00 H new ATOM 0 HG3 ARG A 608 -3.941 -2.963 -9.442 1.00 0.00 H new ATOM 0 HD2 ARG A 608 -3.264 -5.544 -10.149 1.00 0.00 H new ATOM 0 HD3 ARG A 608 -4.384 -5.831 -8.831 1.00 0.00 H new ATOM 0 HE ARG A 608 -5.364 -3.872 -10.777 1.00 0.00 H new ATOM 0 HH11 ARG A 608 -5.108 -7.298 -9.941 1.00 0.00 H new ATOM 0 HH12 ARG A 608 -6.511 -7.755 -10.913 1.00 0.00 H new ATOM 0 HH21 ARG A 608 -7.160 -4.473 -12.020 1.00 0.00 H new ATOM 0 HH22 ARG A 608 -7.666 -6.165 -12.083 1.00 0.00 H new ATOM 247 N SER A 609 -2.896 -0.677 -7.706 1.00 0.00 N ATOM 248 CA SER A 609 -3.512 0.081 -6.624 1.00 0.00 C ATOM 249 C SER A 609 -4.588 -0.744 -5.922 1.00 0.00 C ATOM 250 O SER A 609 -4.883 -0.524 -4.747 1.00 0.00 O ATOM 251 CB SER A 609 -4.117 1.380 -7.164 1.00 0.00 C ATOM 252 OG SER A 609 -3.571 2.509 -6.505 1.00 0.00 O ATOM 0 H SER A 609 -3.154 -0.363 -8.641 1.00 0.00 H new ATOM 0 HA SER A 609 -2.737 0.324 -5.897 1.00 0.00 H new ATOM 0 HB2 SER A 609 -3.930 1.454 -8.235 1.00 0.00 H new ATOM 0 HB3 SER A 609 -5.199 1.364 -7.030 1.00 0.00 H new ATOM 0 HG SER A 609 -2.777 2.818 -6.989 1.00 0.00 H new ATOM 258 N ASP A 610 -5.172 -1.693 -6.648 1.00 0.00 N ATOM 259 CA ASP A 610 -6.216 -2.548 -6.093 1.00 0.00 C ATOM 260 C ASP A 610 -5.720 -3.279 -4.848 1.00 0.00 C ATOM 261 O ASP A 610 -6.398 -3.306 -3.821 1.00 0.00 O ATOM 262 CB ASP A 610 -6.687 -3.558 -7.142 1.00 0.00 C ATOM 263 CG ASP A 610 -8.066 -3.232 -7.680 1.00 0.00 C ATOM 264 OD1 ASP A 610 -8.276 -2.080 -8.117 1.00 0.00 O ATOM 265 OD2 ASP A 610 -8.937 -4.127 -7.665 1.00 0.00 O ATOM 0 H ASP A 610 -4.940 -1.889 -7.622 1.00 0.00 H new ATOM 0 HA ASP A 610 -7.055 -1.915 -5.806 1.00 0.00 H new ATOM 0 HB2 ASP A 610 -5.974 -3.580 -7.966 1.00 0.00 H new ATOM 0 HB3 ASP A 610 -6.698 -4.556 -6.703 1.00 0.00 H new ATOM 270 N HIS A 611 -4.533 -3.870 -4.946 1.00 0.00 N ATOM 271 CA HIS A 611 -3.951 -4.598 -3.829 1.00 0.00 C ATOM 272 C HIS A 611 -3.271 -3.644 -2.857 1.00 0.00 C ATOM 273 O HIS A 611 -3.269 -3.870 -1.647 1.00 0.00 O ATOM 274 CB HIS A 611 -2.948 -5.637 -4.334 1.00 0.00 C ATOM 275 CG HIS A 611 -3.541 -6.629 -5.285 1.00 0.00 C ATOM 276 ND1 HIS A 611 -4.287 -7.718 -4.892 1.00 0.00 N ATOM 277 CD2 HIS A 611 -3.488 -6.681 -6.640 1.00 0.00 C ATOM 278 CE1 HIS A 611 -4.655 -8.384 -5.996 1.00 0.00 C ATOM 279 NE2 HIS A 611 -4.196 -7.795 -7.083 1.00 0.00 N ATOM 0 H HIS A 611 -3.957 -3.858 -5.788 1.00 0.00 H new ATOM 0 HA HIS A 611 -4.756 -5.111 -3.303 1.00 0.00 H new ATOM 0 HB2 HIS A 611 -2.122 -5.123 -4.826 1.00 0.00 H new ATOM 0 HB3 HIS A 611 -2.529 -6.170 -3.481 1.00 0.00 H new ATOM 0 HD2 HIS A 611 -2.978 -5.971 -7.274 1.00 0.00 H new ATOM 0 HE1 HIS A 611 -5.250 -9.285 -5.995 1.00 0.00 H new ATOM 0 HE2 HIS A 611 -4.332 -8.094 -8.049 1.00 0.00 H new ATOM 287 N LEU A 612 -2.699 -2.574 -3.394 1.00 0.00 N ATOM 288 CA LEU A 612 -2.019 -1.579 -2.575 1.00 0.00 C ATOM 289 C LEU A 612 -2.975 -0.971 -1.552 1.00 0.00 C ATOM 290 O LEU A 612 -2.544 -0.408 -0.547 1.00 0.00 O ATOM 291 CB LEU A 612 -1.434 -0.478 -3.462 1.00 0.00 C ATOM 292 CG LEU A 612 -0.095 0.091 -2.993 1.00 0.00 C ATOM 293 CD1 LEU A 612 0.351 1.224 -3.903 1.00 0.00 C ATOM 294 CD2 LEU A 612 -0.194 0.569 -1.552 1.00 0.00 C ATOM 0 H LEU A 612 -2.692 -2.373 -4.394 1.00 0.00 H new ATOM 0 HA LEU A 612 -1.210 -2.074 -2.038 1.00 0.00 H new ATOM 0 HB2 LEU A 612 -1.310 -0.873 -4.470 1.00 0.00 H new ATOM 0 HB3 LEU A 612 -2.155 0.337 -3.526 1.00 0.00 H new ATOM 0 HG LEU A 612 0.652 -0.702 -3.041 1.00 0.00 H new ATOM 0 HD11 LEU A 612 1.306 1.617 -3.554 1.00 0.00 H new ATOM 0 HD12 LEU A 612 0.463 0.851 -4.921 1.00 0.00 H new ATOM 0 HD13 LEU A 612 -0.395 2.018 -3.888 1.00 0.00 H new ATOM 0 HD21 LEU A 612 0.768 0.971 -1.235 1.00 0.00 H new ATOM 0 HD22 LEU A 612 -0.954 1.347 -1.478 1.00 0.00 H new ATOM 0 HD23 LEU A 612 -0.467 -0.268 -0.909 1.00 0.00 H new ATOM 306 N SER A 613 -4.275 -1.087 -1.813 1.00 0.00 N ATOM 307 CA SER A 613 -5.286 -0.545 -0.911 1.00 0.00 C ATOM 308 C SER A 613 -5.344 -1.344 0.386 1.00 0.00 C ATOM 309 O SER A 613 -5.429 -0.774 1.474 1.00 0.00 O ATOM 310 CB SER A 613 -6.658 -0.550 -1.588 1.00 0.00 C ATOM 311 OG SER A 613 -7.141 -1.873 -1.753 1.00 0.00 O ATOM 0 H SER A 613 -4.652 -1.550 -2.640 1.00 0.00 H new ATOM 0 HA SER A 613 -5.010 0.482 -0.671 1.00 0.00 H new ATOM 0 HB2 SER A 613 -7.364 0.026 -0.990 1.00 0.00 H new ATOM 0 HB3 SER A 613 -6.589 -0.061 -2.560 1.00 0.00 H new ATOM 0 HG SER A 613 -7.101 -2.120 -2.700 1.00 0.00 H new ATOM 317 N LYS A 614 -5.297 -2.666 0.264 1.00 0.00 N ATOM 318 CA LYS A 614 -5.344 -3.542 1.428 1.00 0.00 C ATOM 319 C LYS A 614 -4.104 -3.356 2.297 1.00 0.00 C ATOM 320 O LYS A 614 -4.161 -3.502 3.518 1.00 0.00 O ATOM 321 CB LYS A 614 -5.459 -5.004 0.989 1.00 0.00 C ATOM 322 CG LYS A 614 -6.892 -5.505 0.915 1.00 0.00 C ATOM 323 CD LYS A 614 -6.956 -6.939 0.416 1.00 0.00 C ATOM 324 CE LYS A 614 -6.932 -7.002 -1.103 1.00 0.00 C ATOM 325 NZ LYS A 614 -6.850 -8.404 -1.600 1.00 0.00 N ATOM 0 H LYS A 614 -5.226 -3.154 -0.629 1.00 0.00 H new ATOM 0 HA LYS A 614 -6.222 -3.277 2.016 1.00 0.00 H new ATOM 0 HB2 LYS A 614 -4.992 -5.119 0.011 1.00 0.00 H new ATOM 0 HB3 LYS A 614 -4.900 -5.629 1.685 1.00 0.00 H new ATOM 0 HG2 LYS A 614 -7.352 -5.441 1.901 1.00 0.00 H new ATOM 0 HG3 LYS A 614 -7.470 -4.862 0.251 1.00 0.00 H new ATOM 0 HD2 LYS A 614 -6.114 -7.503 0.818 1.00 0.00 H new ATOM 0 HD3 LYS A 614 -7.864 -7.414 0.787 1.00 0.00 H new ATOM 0 HE2 LYS A 614 -7.830 -6.528 -1.500 1.00 0.00 H new ATOM 0 HE3 LYS A 614 -6.080 -6.434 -1.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 614 -6.836 -8.403 -2.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 614 -5.981 -8.849 -1.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 614 -7.676 -8.940 -1.265 1.00 0.00 H new ATOM 339 N HIS A 615 -2.984 -3.036 1.657 1.00 0.00 N ATOM 340 CA HIS A 615 -1.727 -2.833 2.368 1.00 0.00 C ATOM 341 C HIS A 615 -1.817 -1.640 3.316 1.00 0.00 C ATOM 342 O HIS A 615 -1.341 -1.700 4.449 1.00 0.00 O ATOM 343 CB HIS A 615 -0.586 -2.623 1.372 1.00 0.00 C ATOM 344 CG HIS A 615 0.768 -2.606 2.010 1.00 0.00 C ATOM 345 ND1 HIS A 615 1.544 -3.728 2.196 1.00 0.00 N ATOM 346 CD2 HIS A 615 1.484 -1.568 2.510 1.00 0.00 C ATOM 347 CE1 HIS A 615 2.682 -3.346 2.791 1.00 0.00 C ATOM 348 NE2 HIS A 615 2.696 -2.044 3.003 1.00 0.00 N ATOM 0 H HIS A 615 -2.921 -2.912 0.647 1.00 0.00 H new ATOM 0 HA HIS A 615 -1.527 -3.726 2.961 1.00 0.00 H new ATOM 0 HB2 HIS A 615 -0.617 -3.415 0.624 1.00 0.00 H new ATOM 0 HB3 HIS A 615 -0.743 -1.682 0.845 1.00 0.00 H new ATOM 0 HD1 HIS A 615 1.297 -4.681 1.928 1.00 0.00 H new ATOM 0 HD2 HIS A 615 1.165 -0.536 2.524 1.00 0.00 H new ATOM 0 HE1 HIS A 615 3.484 -4.017 3.062 1.00 0.00 H new ATOM 356 N ILE A 616 -2.427 -0.557 2.847 1.00 0.00 N ATOM 357 CA ILE A 616 -2.575 0.647 3.658 1.00 0.00 C ATOM 358 C ILE A 616 -3.456 0.385 4.875 1.00 0.00 C ATOM 359 O ILE A 616 -3.289 1.013 5.920 1.00 0.00 O ATOM 360 CB ILE A 616 -3.173 1.810 2.841 1.00 0.00 C ATOM 361 CG1 ILE A 616 -2.353 2.044 1.572 1.00 0.00 C ATOM 362 CG2 ILE A 616 -3.228 3.078 3.681 1.00 0.00 C ATOM 363 CD1 ILE A 616 -0.927 2.472 1.843 1.00 0.00 C ATOM 0 H ILE A 616 -2.827 -0.488 1.911 1.00 0.00 H new ATOM 0 HA ILE A 616 -1.576 0.928 3.991 1.00 0.00 H new ATOM 0 HB ILE A 616 -4.190 1.544 2.553 1.00 0.00 H new ATOM 0 HG12 ILE A 616 -2.343 1.128 0.982 1.00 0.00 H new ATOM 0 HG13 ILE A 616 -2.844 2.807 0.968 1.00 0.00 H new ATOM 0 HG21 ILE A 616 -3.653 3.889 3.089 1.00 0.00 H new ATOM 0 HG22 ILE A 616 -3.850 2.906 4.559 1.00 0.00 H new ATOM 0 HG23 ILE A 616 -2.221 3.349 3.997 1.00 0.00 H new ATOM 0 HD11 ILE A 616 -0.405 2.620 0.897 1.00 0.00 H new ATOM 0 HD12 ILE A 616 -0.928 3.405 2.406 1.00 0.00 H new ATOM 0 HD13 ILE A 616 -0.419 1.700 2.421 1.00 0.00 H new ATOM 375 N LYS A 617 -4.394 -0.546 4.734 1.00 0.00 N ATOM 376 CA LYS A 617 -5.300 -0.889 5.824 1.00 0.00 C ATOM 377 C LYS A 617 -4.522 -1.403 7.032 1.00 0.00 C ATOM 378 O LYS A 617 -4.869 -1.111 8.176 1.00 0.00 O ATOM 379 CB LYS A 617 -6.312 -1.941 5.362 1.00 0.00 C ATOM 380 CG LYS A 617 -7.750 -1.449 5.381 1.00 0.00 C ATOM 381 CD LYS A 617 -8.346 -1.513 6.780 1.00 0.00 C ATOM 382 CE LYS A 617 -8.674 -0.127 7.312 1.00 0.00 C ATOM 383 NZ LYS A 617 -7.632 0.369 8.254 1.00 0.00 N ATOM 0 H LYS A 617 -4.546 -1.076 3.876 1.00 0.00 H new ATOM 0 HA LYS A 617 -5.837 0.012 6.118 1.00 0.00 H new ATOM 0 HB2 LYS A 617 -6.058 -2.258 4.350 1.00 0.00 H new ATOM 0 HB3 LYS A 617 -6.229 -2.820 6.002 1.00 0.00 H new ATOM 0 HG2 LYS A 617 -7.789 -0.423 5.015 1.00 0.00 H new ATOM 0 HG3 LYS A 617 -8.351 -2.053 4.701 1.00 0.00 H new ATOM 0 HD2 LYS A 617 -9.251 -2.121 6.763 1.00 0.00 H new ATOM 0 HD3 LYS A 617 -7.644 -2.005 7.453 1.00 0.00 H new ATOM 0 HE2 LYS A 617 -8.770 0.568 6.478 1.00 0.00 H new ATOM 0 HE3 LYS A 617 -9.639 -0.152 7.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 617 -7.547 1.402 8.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 617 -7.901 0.126 9.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 617 -6.719 -0.074 8.026 1.00 0.00 H new ATOM 397 N THR A 618 -3.468 -2.168 6.767 1.00 0.00 N ATOM 398 CA THR A 618 -2.640 -2.721 7.829 1.00 0.00 C ATOM 399 C THR A 618 -1.762 -1.639 8.448 1.00 0.00 C ATOM 400 O THR A 618 -1.444 -1.686 9.636 1.00 0.00 O ATOM 401 CB THR A 618 -1.772 -3.853 7.280 1.00 0.00 C ATOM 402 OG1 THR A 618 -1.569 -3.699 5.887 1.00 0.00 O ATOM 403 CG2 THR A 618 -2.366 -5.226 7.507 1.00 0.00 C ATOM 0 H THR A 618 -3.168 -2.418 5.825 1.00 0.00 H new ATOM 0 HA THR A 618 -3.294 -3.118 8.606 1.00 0.00 H new ATOM 0 HB THR A 618 -0.831 -3.786 7.826 1.00 0.00 H new ATOM 0 HG1 THR A 618 -1.261 -2.787 5.700 1.00 0.00 H new ATOM 0 HG21 THR A 618 -1.700 -5.983 7.093 1.00 0.00 H new ATOM 0 HG22 THR A 618 -2.490 -5.397 8.576 1.00 0.00 H new ATOM 0 HG23 THR A 618 -3.337 -5.288 7.015 1.00 0.00 H new ATOM 411 N HIS A 619 -1.375 -0.662 7.633 1.00 0.00 N ATOM 412 CA HIS A 619 -0.536 0.436 8.099 1.00 0.00 C ATOM 413 C HIS A 619 -1.284 1.296 9.113 1.00 0.00 C ATOM 414 O HIS A 619 -0.693 1.807 10.064 1.00 0.00 O ATOM 415 CB HIS A 619 -0.088 1.298 6.917 1.00 0.00 C ATOM 416 CG HIS A 619 1.240 0.899 6.352 1.00 0.00 C ATOM 417 ND1 HIS A 619 2.341 0.592 7.119 1.00 0.00 N ATOM 418 CD2 HIS A 619 1.633 0.762 5.060 1.00 0.00 C ATOM 419 CE1 HIS A 619 3.348 0.286 6.289 1.00 0.00 C ATOM 420 NE2 HIS A 619 2.969 0.373 5.029 1.00 0.00 N ATOM 0 H HIS A 619 -1.629 -0.609 6.647 1.00 0.00 H new ATOM 0 HA HIS A 619 0.342 0.011 8.585 1.00 0.00 H new ATOM 0 HB2 HIS A 619 -0.840 1.240 6.130 1.00 0.00 H new ATOM 0 HB3 HIS A 619 -0.040 2.339 7.235 1.00 0.00 H new ATOM 0 HD1 HIS A 619 2.383 0.597 8.138 1.00 0.00 H new ATOM 0 HD2 HIS A 619 1.009 0.928 4.194 1.00 0.00 H new ATOM 0 HE1 HIS A 619 4.340 0.005 6.610 1.00 0.00 H new ATOM 428 N GLN A 620 -2.587 1.451 8.901 1.00 0.00 N ATOM 429 CA GLN A 620 -3.417 2.249 9.794 1.00 0.00 C ATOM 430 C GLN A 620 -3.490 1.618 11.181 1.00 0.00 C ATOM 431 O GLN A 620 -3.671 0.408 11.314 1.00 0.00 O ATOM 432 CB GLN A 620 -4.825 2.403 9.213 1.00 0.00 C ATOM 433 CG GLN A 620 -5.346 3.830 9.250 1.00 0.00 C ATOM 434 CD GLN A 620 -6.542 4.038 8.343 1.00 0.00 C ATOM 435 OE1 GLN A 620 -7.550 3.340 8.455 1.00 0.00 O ATOM 436 NE2 GLN A 620 -6.436 5.002 7.435 1.00 0.00 N ATOM 0 H GLN A 620 -3.090 1.034 8.118 1.00 0.00 H new ATOM 0 HA GLN A 620 -2.961 3.235 9.889 1.00 0.00 H new ATOM 0 HB2 GLN A 620 -4.823 2.052 8.181 1.00 0.00 H new ATOM 0 HB3 GLN A 620 -5.510 1.761 9.767 1.00 0.00 H new ATOM 0 HG2 GLN A 620 -5.622 4.086 10.273 1.00 0.00 H new ATOM 0 HG3 GLN A 620 -4.548 4.512 8.955 1.00 0.00 H new ATOM 0 HE21 GLN A 620 -5.582 5.557 7.377 1.00 0.00 H new ATOM 0 HE22 GLN A 620 -7.209 5.188 6.796 1.00 0.00 H new ATOM 445 N ASN A 621 -3.349 2.446 12.210 1.00 0.00 N ATOM 446 CA ASN A 621 -3.400 1.970 13.588 1.00 0.00 C ATOM 447 C ASN A 621 -2.306 0.940 13.850 1.00 0.00 C ATOM 448 O ASN A 621 -2.421 -0.218 13.448 1.00 0.00 O ATOM 449 CB ASN A 621 -4.773 1.365 13.888 1.00 0.00 C ATOM 450 CG ASN A 621 -5.322 1.813 15.229 1.00 0.00 C ATOM 451 OD1 ASN A 621 -6.493 2.174 15.343 1.00 0.00 O ATOM 452 ND2 ASN A 621 -4.476 1.793 16.252 1.00 0.00 N ATOM 0 H ASN A 621 -3.198 3.450 12.116 1.00 0.00 H new ATOM 0 HA ASN A 621 -3.234 2.822 14.248 1.00 0.00 H new ATOM 0 HB2 ASN A 621 -5.471 1.647 13.100 1.00 0.00 H new ATOM 0 HB3 ASN A 621 -4.699 0.278 13.874 1.00 0.00 H new ATOM 0 HD21 ASN A 621 -4.789 2.084 17.178 1.00 0.00 H new ATOM 0 HD22 ASN A 621 -3.513 1.486 16.112 1.00 0.00 H new ATOM 459 N LYS A 622 -1.246 1.369 14.527 1.00 0.00 N ATOM 460 CA LYS A 622 -0.131 0.483 14.844 1.00 0.00 C ATOM 461 C LYS A 622 -0.317 -0.153 16.218 1.00 0.00 C ATOM 462 O LYS A 622 0.033 0.437 17.239 1.00 0.00 O ATOM 463 CB LYS A 622 1.190 1.255 14.798 1.00 0.00 C ATOM 464 CG LYS A 622 2.039 0.936 13.578 1.00 0.00 C ATOM 465 CD LYS A 622 2.800 -0.370 13.754 1.00 0.00 C ATOM 466 CE LYS A 622 2.218 -1.476 12.887 1.00 0.00 C ATOM 467 NZ LYS A 622 2.271 -2.800 13.566 1.00 0.00 N ATOM 0 H LYS A 622 -1.135 2.324 14.867 1.00 0.00 H new ATOM 0 HA LYS A 622 -0.105 -0.311 14.097 1.00 0.00 H new ATOM 0 HB2 LYS A 622 0.977 2.324 14.813 1.00 0.00 H new ATOM 0 HB3 LYS A 622 1.763 1.032 15.698 1.00 0.00 H new ATOM 0 HG2 LYS A 622 1.401 0.871 12.697 1.00 0.00 H new ATOM 0 HG3 LYS A 622 2.744 1.748 13.402 1.00 0.00 H new ATOM 0 HD2 LYS A 622 3.848 -0.219 13.497 1.00 0.00 H new ATOM 0 HD3 LYS A 622 2.769 -0.672 14.801 1.00 0.00 H new ATOM 0 HE2 LYS A 622 1.184 -1.237 12.639 1.00 0.00 H new ATOM 0 HE3 LYS A 622 2.768 -1.528 11.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 622 1.865 -3.526 12.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 622 3.260 -3.041 13.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 622 1.725 -2.759 14.450 1.00 0.00 H new ATOM 481 N LYS A 623 -0.871 -1.361 16.235 1.00 0.00 N ATOM 482 CA LYS A 623 -1.104 -2.077 17.484 1.00 0.00 C ATOM 483 C LYS A 623 0.215 -2.392 18.184 1.00 0.00 C ATOM 484 O LYS A 623 0.172 -2.947 19.302 1.00 0.00 O ATOM 485 CB LYS A 623 -1.876 -3.371 17.219 1.00 0.00 C ATOM 486 CG LYS A 623 -3.384 -3.211 17.324 1.00 0.00 C ATOM 487 CD LYS A 623 -4.016 -2.977 15.961 1.00 0.00 C ATOM 488 CE LYS A 623 -5.131 -1.946 16.033 1.00 0.00 C ATOM 489 NZ LYS A 623 -5.941 -1.916 14.784 1.00 0.00 N ATOM 490 OXT LYS A 623 1.278 -2.082 17.607 1.00 0.00 O ATOM 0 H LYS A 623 -1.167 -1.864 15.399 1.00 0.00 H new ATOM 0 HA LYS A 623 -1.697 -1.436 18.136 1.00 0.00 H new ATOM 0 HB2 LYS A 623 -1.626 -3.736 16.223 1.00 0.00 H new ATOM 0 HB3 LYS A 623 -1.549 -4.131 17.928 1.00 0.00 H new ATOM 0 HG2 LYS A 623 -3.815 -4.104 17.778 1.00 0.00 H new ATOM 0 HG3 LYS A 623 -3.617 -2.374 17.983 1.00 0.00 H new ATOM 0 HD2 LYS A 623 -3.254 -2.641 15.258 1.00 0.00 H new ATOM 0 HD3 LYS A 623 -4.412 -3.917 15.576 1.00 0.00 H new ATOM 0 HE2 LYS A 623 -5.779 -2.170 16.880 1.00 0.00 H new ATOM 0 HE3 LYS A 623 -4.703 -0.960 16.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 623 -6.601 -1.113 14.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 623 -5.310 -1.812 13.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 623 -6.478 -2.802 14.697 1.00 0.00 H new TER 504 LYS A 623 HETATM 505 ZN ZN A 100 3.435 -0.178 3.162 1.00 0.00 ZN