USER MOD reduce.3.24.130724 H: found=0, std=0, add=255, rem=0, adj=6 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 618 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 621 ASN :FLIP amide:sc= -0.59 F(o=-1.1,f=-0.59) USER MOD Set 2.1: A 595 LYS NZ :NH3+ 159:sc= 0 (180deg=0) USER MOD Set 2.2: A 607 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 596 LYS NZ :NH3+ -137:sc= 0.0322 (180deg=0) USER MOD Single : A 604 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 609 SER OG : rot 180:sc= 0.0235 USER MOD Single : A 611 HIS : no HD1:sc= -0.187 X(o=-0.19,f=-0.46) USER MOD Single : A 613 SER OG : rot 180:sc= 0 USER MOD Single : A 614 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 617 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 620 GLN : amide:sc= -0.0175 K(o=-0.018,f=-1.6!) USER MOD Single : A 622 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 623 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 595 5.811 3.922 -11.395 1.00 0.00 N ATOM 2 CA LYS A 595 4.550 3.193 -11.098 1.00 0.00 C ATOM 3 C LYS A 595 3.427 4.159 -10.736 1.00 0.00 C ATOM 4 O LYS A 595 3.644 5.140 -10.025 1.00 0.00 O ATOM 5 CB LYS A 595 4.810 2.221 -9.944 1.00 0.00 C ATOM 6 CG LYS A 595 4.741 0.758 -10.355 1.00 0.00 C ATOM 7 CD LYS A 595 6.088 0.069 -10.199 1.00 0.00 C ATOM 8 CE LYS A 595 5.982 -1.425 -10.461 1.00 0.00 C ATOM 9 NZ LYS A 595 6.012 -1.737 -11.917 1.00 0.00 N ATOM 0 HA LYS A 595 4.234 2.645 -11.985 1.00 0.00 H new ATOM 0 HB2 LYS A 595 5.794 2.426 -9.522 1.00 0.00 H new ATOM 0 HB3 LYS A 595 4.081 2.403 -9.155 1.00 0.00 H new ATOM 0 HG2 LYS A 595 3.996 0.244 -9.748 1.00 0.00 H new ATOM 0 HG3 LYS A 595 4.412 0.686 -11.392 1.00 0.00 H new ATOM 0 HD2 LYS A 595 6.806 0.511 -10.890 1.00 0.00 H new ATOM 0 HD3 LYS A 595 6.470 0.237 -9.192 1.00 0.00 H new ATOM 0 HE2 LYS A 595 6.803 -1.940 -9.962 1.00 0.00 H new ATOM 0 HE3 LYS A 595 5.057 -1.805 -10.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 595 6.293 -2.729 -12.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 595 5.067 -1.585 -12.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 595 6.697 -1.115 -12.391 1.00 0.00 H new ATOM 25 N LYS A 596 2.226 3.875 -11.229 1.00 0.00 N ATOM 26 CA LYS A 596 1.068 4.718 -10.957 1.00 0.00 C ATOM 27 C LYS A 596 0.709 4.699 -9.474 1.00 0.00 C ATOM 28 O LYS A 596 0.042 5.606 -8.976 1.00 0.00 O ATOM 29 CB LYS A 596 -0.130 4.259 -11.790 1.00 0.00 C ATOM 30 CG LYS A 596 -1.193 5.332 -11.972 1.00 0.00 C ATOM 31 CD LYS A 596 -2.509 4.933 -11.321 1.00 0.00 C ATOM 32 CE LYS A 596 -3.696 5.550 -12.043 1.00 0.00 C ATOM 33 NZ LYS A 596 -4.804 5.884 -11.106 1.00 0.00 N ATOM 0 H LYS A 596 2.029 3.067 -11.819 1.00 0.00 H new ATOM 0 HA LYS A 596 1.325 5.741 -11.233 1.00 0.00 H new ATOM 0 HB2 LYS A 596 0.222 3.938 -12.770 1.00 0.00 H new ATOM 0 HB3 LYS A 596 -0.582 3.389 -11.313 1.00 0.00 H new ATOM 0 HG2 LYS A 596 -0.842 6.269 -11.540 1.00 0.00 H new ATOM 0 HG3 LYS A 596 -1.352 5.511 -13.035 1.00 0.00 H new ATOM 0 HD2 LYS A 596 -2.604 3.847 -11.325 1.00 0.00 H new ATOM 0 HD3 LYS A 596 -2.511 5.250 -10.278 1.00 0.00 H new ATOM 0 HE2 LYS A 596 -3.375 6.453 -12.563 1.00 0.00 H new ATOM 0 HE3 LYS A 596 -4.059 4.857 -12.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 596 -5.712 5.602 -11.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 596 -4.666 5.375 -10.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 596 -4.809 6.908 -10.926 1.00 0.00 H new ATOM 47 N PHE A 597 1.156 3.663 -8.774 1.00 0.00 N ATOM 48 CA PHE A 597 0.881 3.527 -7.348 1.00 0.00 C ATOM 49 C PHE A 597 2.141 3.124 -6.588 1.00 0.00 C ATOM 50 O PHE A 597 2.969 2.368 -7.096 1.00 0.00 O ATOM 51 CB PHE A 597 -0.221 2.493 -7.116 1.00 0.00 C ATOM 52 CG PHE A 597 -1.598 2.999 -7.440 1.00 0.00 C ATOM 53 CD1 PHE A 597 -2.113 4.109 -6.788 1.00 0.00 C ATOM 54 CD2 PHE A 597 -2.377 2.366 -8.395 1.00 0.00 C ATOM 55 CE1 PHE A 597 -3.379 4.577 -7.084 1.00 0.00 C ATOM 56 CE2 PHE A 597 -3.643 2.830 -8.695 1.00 0.00 C ATOM 57 CZ PHE A 597 -4.145 3.937 -8.038 1.00 0.00 C ATOM 0 H PHE A 597 1.711 2.904 -9.171 1.00 0.00 H new ATOM 0 HA PHE A 597 0.546 4.494 -6.974 1.00 0.00 H new ATOM 0 HB2 PHE A 597 -0.015 1.612 -7.723 1.00 0.00 H new ATOM 0 HB3 PHE A 597 -0.196 2.175 -6.074 1.00 0.00 H new ATOM 0 HD1 PHE A 597 -1.518 4.613 -6.041 1.00 0.00 H new ATOM 0 HD2 PHE A 597 -1.990 1.500 -8.911 1.00 0.00 H new ATOM 0 HE1 PHE A 597 -3.769 5.443 -6.570 1.00 0.00 H new ATOM 0 HE2 PHE A 597 -4.240 2.328 -9.442 1.00 0.00 H new ATOM 0 HZ PHE A 597 -5.135 4.301 -8.270 1.00 0.00 H new ATOM 67 N ALA A 598 2.279 3.634 -5.369 1.00 0.00 N ATOM 68 CA ALA A 598 3.438 3.327 -4.540 1.00 0.00 C ATOM 69 C ALA A 598 3.150 3.601 -3.068 1.00 0.00 C ATOM 70 O ALA A 598 2.294 4.420 -2.734 1.00 0.00 O ATOM 71 CB ALA A 598 4.644 4.131 -5.002 1.00 0.00 C ATOM 0 H ALA A 598 1.603 4.261 -4.934 1.00 0.00 H new ATOM 0 HA ALA A 598 3.659 2.265 -4.647 1.00 0.00 H new ATOM 0 HB1 ALA A 598 5.503 3.892 -4.374 1.00 0.00 H new ATOM 0 HB2 ALA A 598 4.872 3.882 -6.038 1.00 0.00 H new ATOM 0 HB3 ALA A 598 4.423 5.196 -4.925 1.00 0.00 H new ATOM 77 N CYS A 599 3.870 2.909 -2.191 1.00 0.00 N ATOM 78 CA CYS A 599 3.692 3.076 -0.753 1.00 0.00 C ATOM 79 C CYS A 599 4.640 4.145 -0.209 1.00 0.00 C ATOM 80 O CYS A 599 5.840 4.116 -0.482 1.00 0.00 O ATOM 81 CB CYS A 599 3.934 1.749 -0.033 1.00 0.00 C ATOM 82 SG CYS A 599 2.619 1.284 1.117 1.00 0.00 S ATOM 0 H CYS A 599 4.582 2.227 -2.451 1.00 0.00 H new ATOM 0 HA CYS A 599 2.667 3.398 -0.572 1.00 0.00 H new ATOM 0 HB2 CYS A 599 4.048 0.960 -0.776 1.00 0.00 H new ATOM 0 HB3 CYS A 599 4.875 1.811 0.513 1.00 0.00 H new ATOM 87 N PRO A 600 4.115 5.108 0.571 1.00 0.00 N ATOM 88 CA PRO A 600 4.923 6.182 1.147 1.00 0.00 C ATOM 89 C PRO A 600 5.633 5.757 2.430 1.00 0.00 C ATOM 90 O PRO A 600 6.656 6.330 2.803 1.00 0.00 O ATOM 91 CB PRO A 600 3.884 7.259 1.444 1.00 0.00 C ATOM 92 CG PRO A 600 2.642 6.500 1.765 1.00 0.00 C ATOM 93 CD PRO A 600 2.693 5.230 0.951 1.00 0.00 C ATOM 0 HA PRO A 600 5.723 6.502 0.479 1.00 0.00 H new ATOM 0 HB2 PRO A 600 4.192 7.888 2.279 1.00 0.00 H new ATOM 0 HB3 PRO A 600 3.737 7.916 0.587 1.00 0.00 H new ATOM 0 HG2 PRO A 600 2.589 6.276 2.830 1.00 0.00 H new ATOM 0 HG3 PRO A 600 1.756 7.084 1.517 1.00 0.00 H new ATOM 0 HD2 PRO A 600 2.359 4.370 1.531 1.00 0.00 H new ATOM 0 HD3 PRO A 600 2.049 5.292 0.074 1.00 0.00 H new ATOM 101 N GLU A 601 5.079 4.753 3.104 1.00 0.00 N ATOM 102 CA GLU A 601 5.656 4.257 4.348 1.00 0.00 C ATOM 103 C GLU A 601 6.859 3.355 4.081 1.00 0.00 C ATOM 104 O GLU A 601 7.770 3.263 4.903 1.00 0.00 O ATOM 105 CB GLU A 601 4.602 3.493 5.151 1.00 0.00 C ATOM 106 CG GLU A 601 3.363 4.316 5.464 1.00 0.00 C ATOM 107 CD GLU A 601 3.610 5.354 6.541 1.00 0.00 C ATOM 108 OE1 GLU A 601 4.575 6.135 6.403 1.00 0.00 O ATOM 109 OE2 GLU A 601 2.838 5.387 7.522 1.00 0.00 O ATOM 0 H GLU A 601 4.232 4.268 2.809 1.00 0.00 H new ATOM 0 HA GLU A 601 5.997 5.117 4.925 1.00 0.00 H new ATOM 0 HB2 GLU A 601 4.307 2.604 4.594 1.00 0.00 H new ATOM 0 HB3 GLU A 601 5.047 3.151 6.085 1.00 0.00 H new ATOM 0 HG2 GLU A 601 3.023 4.814 4.556 1.00 0.00 H new ATOM 0 HG3 GLU A 601 2.560 3.651 5.783 1.00 0.00 H new ATOM 116 N CYS A 602 6.857 2.693 2.928 1.00 0.00 N ATOM 117 CA CYS A 602 7.951 1.803 2.559 1.00 0.00 C ATOM 118 C CYS A 602 8.401 2.070 1.127 1.00 0.00 C ATOM 119 O CYS A 602 7.778 2.851 0.408 1.00 0.00 O ATOM 120 CB CYS A 602 7.527 0.340 2.719 1.00 0.00 C ATOM 121 SG CYS A 602 6.212 -0.182 1.595 1.00 0.00 S ATOM 0 H CYS A 602 6.111 2.756 2.235 1.00 0.00 H new ATOM 0 HA CYS A 602 8.791 1.997 3.226 1.00 0.00 H new ATOM 0 HB2 CYS A 602 8.397 -0.297 2.562 1.00 0.00 H new ATOM 0 HB3 CYS A 602 7.196 0.180 3.745 1.00 0.00 H new ATOM 126 N PRO A 603 9.494 1.426 0.692 1.00 0.00 N ATOM 127 CA PRO A 603 10.026 1.598 -0.649 1.00 0.00 C ATOM 128 C PRO A 603 9.424 0.618 -1.654 1.00 0.00 C ATOM 129 O PRO A 603 9.721 0.682 -2.847 1.00 0.00 O ATOM 130 CB PRO A 603 11.518 1.330 -0.456 1.00 0.00 C ATOM 131 CG PRO A 603 11.622 0.428 0.738 1.00 0.00 C ATOM 132 CD PRO A 603 10.301 0.481 1.474 1.00 0.00 C ATOM 0 HA PRO A 603 9.799 2.581 -1.060 1.00 0.00 H new ATOM 0 HB2 PRO A 603 11.948 0.859 -1.340 1.00 0.00 H new ATOM 0 HB3 PRO A 603 12.064 2.259 -0.292 1.00 0.00 H new ATOM 0 HG2 PRO A 603 11.846 -0.593 0.427 1.00 0.00 H new ATOM 0 HG3 PRO A 603 12.435 0.748 1.389 1.00 0.00 H new ATOM 0 HD2 PRO A 603 9.831 -0.501 1.521 1.00 0.00 H new ATOM 0 HD3 PRO A 603 10.430 0.822 2.501 1.00 0.00 H new ATOM 140 N LYS A 604 8.574 -0.284 -1.170 1.00 0.00 N ATOM 141 CA LYS A 604 7.933 -1.267 -2.032 1.00 0.00 C ATOM 142 C LYS A 604 6.997 -0.585 -3.026 1.00 0.00 C ATOM 143 O LYS A 604 6.471 0.495 -2.757 1.00 0.00 O ATOM 144 CB LYS A 604 7.157 -2.284 -1.191 1.00 0.00 C ATOM 145 CG LYS A 604 7.708 -3.698 -1.285 1.00 0.00 C ATOM 146 CD LYS A 604 7.133 -4.593 -0.200 1.00 0.00 C ATOM 147 CE LYS A 604 7.601 -4.166 1.182 1.00 0.00 C ATOM 148 NZ LYS A 604 7.941 -5.335 2.040 1.00 0.00 N ATOM 0 H LYS A 604 8.315 -0.353 -0.186 1.00 0.00 H new ATOM 0 HA LYS A 604 8.709 -1.789 -2.591 1.00 0.00 H new ATOM 0 HB2 LYS A 604 7.170 -1.966 -0.148 1.00 0.00 H new ATOM 0 HB3 LYS A 604 6.115 -2.287 -1.510 1.00 0.00 H new ATOM 0 HG2 LYS A 604 7.475 -4.116 -2.264 1.00 0.00 H new ATOM 0 HG3 LYS A 604 8.794 -3.673 -1.199 1.00 0.00 H new ATOM 0 HD2 LYS A 604 6.044 -4.563 -0.242 1.00 0.00 H new ATOM 0 HD3 LYS A 604 7.431 -5.625 -0.383 1.00 0.00 H new ATOM 0 HE2 LYS A 604 8.474 -3.520 1.086 1.00 0.00 H new ATOM 0 HE3 LYS A 604 6.820 -3.577 1.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 604 8.255 -5.001 2.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 604 7.102 -5.938 2.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 604 8.704 -5.883 1.594 1.00 0.00 H new ATOM 162 N ARG A 605 6.792 -1.222 -4.175 1.00 0.00 N ATOM 163 CA ARG A 605 5.919 -0.674 -5.206 1.00 0.00 C ATOM 164 C ARG A 605 4.836 -1.677 -5.592 1.00 0.00 C ATOM 165 O ARG A 605 5.067 -2.886 -5.587 1.00 0.00 O ATOM 166 CB ARG A 605 6.733 -0.284 -6.441 1.00 0.00 C ATOM 167 CG ARG A 605 7.890 0.654 -6.135 1.00 0.00 C ATOM 168 CD ARG A 605 8.656 1.027 -7.395 1.00 0.00 C ATOM 169 NE ARG A 605 8.683 2.472 -7.611 1.00 0.00 N ATOM 170 CZ ARG A 605 9.511 3.301 -6.980 1.00 0.00 C ATOM 171 NH1 ARG A 605 10.380 2.834 -6.092 1.00 0.00 N ATOM 172 NH2 ARG A 605 9.469 4.602 -7.236 1.00 0.00 N ATOM 0 H ARG A 605 7.218 -2.117 -4.415 1.00 0.00 H new ATOM 0 HA ARG A 605 5.437 0.216 -4.802 1.00 0.00 H new ATOM 0 HB2 ARG A 605 7.123 -1.188 -6.909 1.00 0.00 H new ATOM 0 HB3 ARG A 605 6.073 0.191 -7.166 1.00 0.00 H new ATOM 0 HG2 ARG A 605 7.510 1.558 -5.658 1.00 0.00 H new ATOM 0 HG3 ARG A 605 8.566 0.179 -5.424 1.00 0.00 H new ATOM 0 HD2 ARG A 605 9.677 0.652 -7.323 1.00 0.00 H new ATOM 0 HD3 ARG A 605 8.197 0.540 -8.256 1.00 0.00 H new ATOM 0 HE ARG A 605 8.028 2.869 -8.285 1.00 0.00 H new ATOM 0 HH11 ARG A 605 10.416 1.835 -5.890 1.00 0.00 H new ATOM 0 HH12 ARG A 605 11.012 3.474 -5.612 1.00 0.00 H new ATOM 0 HH21 ARG A 605 8.802 4.967 -7.916 1.00 0.00 H new ATOM 0 HH22 ARG A 605 10.103 5.238 -6.753 1.00 0.00 H new ATOM 186 N PHE A 606 3.655 -1.167 -5.924 1.00 0.00 N ATOM 187 CA PHE A 606 2.535 -2.018 -6.311 1.00 0.00 C ATOM 188 C PHE A 606 2.018 -1.641 -7.696 1.00 0.00 C ATOM 189 O PHE A 606 2.215 -0.518 -8.159 1.00 0.00 O ATOM 190 CB PHE A 606 1.406 -1.907 -5.286 1.00 0.00 C ATOM 191 CG PHE A 606 1.707 -2.592 -3.983 1.00 0.00 C ATOM 192 CD1 PHE A 606 2.790 -2.198 -3.213 1.00 0.00 C ATOM 193 CD2 PHE A 606 0.909 -3.630 -3.530 1.00 0.00 C ATOM 194 CE1 PHE A 606 3.070 -2.827 -2.015 1.00 0.00 C ATOM 195 CE2 PHE A 606 1.184 -4.262 -2.333 1.00 0.00 C ATOM 196 CZ PHE A 606 2.266 -3.860 -1.574 1.00 0.00 C ATOM 0 H PHE A 606 3.448 -0.168 -5.933 1.00 0.00 H new ATOM 0 HA PHE A 606 2.888 -3.049 -6.343 1.00 0.00 H new ATOM 0 HB2 PHE A 606 1.203 -0.853 -5.094 1.00 0.00 H new ATOM 0 HB3 PHE A 606 0.498 -2.335 -5.710 1.00 0.00 H new ATOM 0 HD1 PHE A 606 3.422 -1.391 -3.553 1.00 0.00 H new ATOM 0 HD2 PHE A 606 0.062 -3.949 -4.120 1.00 0.00 H new ATOM 0 HE1 PHE A 606 3.917 -2.511 -1.424 1.00 0.00 H new ATOM 0 HE2 PHE A 606 0.554 -5.070 -1.991 1.00 0.00 H new ATOM 0 HZ PHE A 606 2.483 -4.352 -0.638 1.00 0.00 H new ATOM 206 N MET A 607 1.354 -2.588 -8.351 1.00 0.00 N ATOM 207 CA MET A 607 0.806 -2.356 -9.683 1.00 0.00 C ATOM 208 C MET A 607 -0.718 -2.422 -9.665 1.00 0.00 C ATOM 209 O MET A 607 -1.347 -2.729 -10.678 1.00 0.00 O ATOM 210 CB MET A 607 1.361 -3.384 -10.671 1.00 0.00 C ATOM 211 CG MET A 607 2.852 -3.239 -10.927 1.00 0.00 C ATOM 212 SD MET A 607 3.852 -4.191 -9.767 1.00 0.00 S ATOM 213 CE MET A 607 4.765 -5.244 -10.892 1.00 0.00 C ATOM 0 H MET A 607 1.182 -3.523 -7.981 1.00 0.00 H new ATOM 0 HA MET A 607 1.104 -1.357 -10.002 1.00 0.00 H new ATOM 0 HB2 MET A 607 1.162 -4.386 -10.290 1.00 0.00 H new ATOM 0 HB3 MET A 607 0.828 -3.291 -11.617 1.00 0.00 H new ATOM 0 HG2 MET A 607 3.075 -3.563 -11.944 1.00 0.00 H new ATOM 0 HG3 MET A 607 3.128 -2.187 -10.860 1.00 0.00 H new ATOM 0 HE1 MET A 607 5.430 -5.894 -10.323 1.00 0.00 H new ATOM 0 HE2 MET A 607 4.068 -5.853 -11.468 1.00 0.00 H new ATOM 0 HE3 MET A 607 5.354 -4.627 -11.571 1.00 0.00 H new ATOM 223 N ARG A 608 -1.307 -2.132 -8.509 1.00 0.00 N ATOM 224 CA ARG A 608 -2.757 -2.158 -8.362 1.00 0.00 C ATOM 225 C ARG A 608 -3.180 -1.522 -7.043 1.00 0.00 C ATOM 226 O ARG A 608 -2.464 -1.604 -6.046 1.00 0.00 O ATOM 227 CB ARG A 608 -3.272 -3.597 -8.436 1.00 0.00 C ATOM 228 CG ARG A 608 -2.771 -4.480 -7.303 1.00 0.00 C ATOM 229 CD ARG A 608 -2.188 -5.784 -7.824 1.00 0.00 C ATOM 230 NE ARG A 608 -3.229 -6.740 -8.195 1.00 0.00 N ATOM 231 CZ ARG A 608 -3.018 -8.046 -8.342 1.00 0.00 C ATOM 232 NH1 ARG A 608 -1.807 -8.555 -8.149 1.00 0.00 N ATOM 233 NH2 ARG A 608 -4.020 -8.845 -8.681 1.00 0.00 N ATOM 0 H ARG A 608 -0.802 -1.876 -7.661 1.00 0.00 H new ATOM 0 HA ARG A 608 -3.191 -1.582 -9.179 1.00 0.00 H new ATOM 0 HB2 ARG A 608 -4.362 -3.586 -8.422 1.00 0.00 H new ATOM 0 HB3 ARG A 608 -2.970 -4.034 -9.388 1.00 0.00 H new ATOM 0 HG2 ARG A 608 -2.013 -3.944 -6.732 1.00 0.00 H new ATOM 0 HG3 ARG A 608 -3.592 -4.696 -6.619 1.00 0.00 H new ATOM 0 HD2 ARG A 608 -1.559 -5.579 -8.690 1.00 0.00 H new ATOM 0 HD3 ARG A 608 -1.546 -6.225 -7.061 1.00 0.00 H new ATOM 0 HE ARG A 608 -4.173 -6.386 -8.350 1.00 0.00 H new ATOM 0 HH11 ARG A 608 -1.033 -7.945 -7.887 1.00 0.00 H new ATOM 0 HH12 ARG A 608 -1.651 -9.556 -8.263 1.00 0.00 H new ATOM 0 HH21 ARG A 608 -4.952 -8.459 -8.829 1.00 0.00 H new ATOM 0 HH22 ARG A 608 -3.859 -9.846 -8.794 1.00 0.00 H new ATOM 247 N SER A 609 -4.349 -0.888 -7.044 1.00 0.00 N ATOM 248 CA SER A 609 -4.865 -0.240 -5.844 1.00 0.00 C ATOM 249 C SER A 609 -5.821 -1.159 -5.090 1.00 0.00 C ATOM 250 O SER A 609 -6.638 -0.699 -4.292 1.00 0.00 O ATOM 251 CB SER A 609 -5.575 1.065 -6.209 1.00 0.00 C ATOM 252 OG SER A 609 -6.381 0.902 -7.363 1.00 0.00 O ATOM 0 H SER A 609 -4.955 -0.810 -7.861 1.00 0.00 H new ATOM 0 HA SER A 609 -4.019 -0.018 -5.193 1.00 0.00 H new ATOM 0 HB2 SER A 609 -6.193 1.392 -5.373 1.00 0.00 H new ATOM 0 HB3 SER A 609 -4.837 1.847 -6.385 1.00 0.00 H new ATOM 0 HG SER A 609 -6.825 1.750 -7.574 1.00 0.00 H new ATOM 258 N ASP A 610 -5.711 -2.460 -5.341 1.00 0.00 N ATOM 259 CA ASP A 610 -6.562 -3.440 -4.679 1.00 0.00 C ATOM 260 C ASP A 610 -5.820 -4.089 -3.517 1.00 0.00 C ATOM 261 O ASP A 610 -6.366 -4.242 -2.424 1.00 0.00 O ATOM 262 CB ASP A 610 -7.014 -4.511 -5.674 1.00 0.00 C ATOM 263 CG ASP A 610 -8.106 -4.014 -6.601 1.00 0.00 C ATOM 264 OD1 ASP A 610 -7.790 -3.241 -7.530 1.00 0.00 O ATOM 265 OD2 ASP A 610 -9.277 -4.399 -6.400 1.00 0.00 O ATOM 0 H ASP A 610 -5.041 -2.859 -5.998 1.00 0.00 H new ATOM 0 HA ASP A 610 -7.442 -2.926 -4.291 1.00 0.00 H new ATOM 0 HB2 ASP A 610 -6.159 -4.837 -6.266 1.00 0.00 H new ATOM 0 HB3 ASP A 610 -7.374 -5.382 -5.127 1.00 0.00 H new ATOM 270 N HIS A 611 -4.570 -4.466 -3.762 1.00 0.00 N ATOM 271 CA HIS A 611 -3.745 -5.094 -2.744 1.00 0.00 C ATOM 272 C HIS A 611 -3.121 -4.049 -1.827 1.00 0.00 C ATOM 273 O HIS A 611 -2.865 -4.313 -0.652 1.00 0.00 O ATOM 274 CB HIS A 611 -2.649 -5.940 -3.396 1.00 0.00 C ATOM 275 CG HIS A 611 -3.074 -7.345 -3.691 1.00 0.00 C ATOM 276 ND1 HIS A 611 -3.961 -8.058 -2.916 1.00 0.00 N ATOM 277 CD2 HIS A 611 -2.715 -8.171 -4.706 1.00 0.00 C ATOM 278 CE1 HIS A 611 -4.109 -9.269 -3.470 1.00 0.00 C ATOM 279 NE2 HIS A 611 -3.375 -9.388 -4.560 1.00 0.00 N ATOM 0 H HIS A 611 -4.107 -4.346 -4.663 1.00 0.00 H new ATOM 0 HA HIS A 611 -4.384 -5.741 -2.143 1.00 0.00 H new ATOM 0 HB2 HIS A 611 -2.335 -5.461 -4.324 1.00 0.00 H new ATOM 0 HB3 HIS A 611 -1.779 -5.962 -2.739 1.00 0.00 H new ATOM 0 HD2 HIS A 611 -2.027 -7.924 -5.501 1.00 0.00 H new ATOM 0 HE1 HIS A 611 -4.746 -10.047 -3.076 1.00 0.00 H new ATOM 0 HE2 HIS A 611 -3.306 -10.203 -5.169 1.00 0.00 H new ATOM 287 N LEU A 612 -2.879 -2.859 -2.370 1.00 0.00 N ATOM 288 CA LEU A 612 -2.287 -1.774 -1.596 1.00 0.00 C ATOM 289 C LEU A 612 -3.161 -1.418 -0.395 1.00 0.00 C ATOM 290 O LEU A 612 -2.688 -0.823 0.572 1.00 0.00 O ATOM 291 CB LEU A 612 -2.084 -0.542 -2.481 1.00 0.00 C ATOM 292 CG LEU A 612 -0.682 -0.398 -3.076 1.00 0.00 C ATOM 293 CD1 LEU A 612 -0.658 0.704 -4.123 1.00 0.00 C ATOM 294 CD2 LEU A 612 0.334 -0.117 -1.980 1.00 0.00 C ATOM 0 H LEU A 612 -3.083 -2.623 -3.341 1.00 0.00 H new ATOM 0 HA LEU A 612 -1.319 -2.111 -1.226 1.00 0.00 H new ATOM 0 HB2 LEU A 612 -2.807 -0.576 -3.296 1.00 0.00 H new ATOM 0 HB3 LEU A 612 -2.307 0.349 -1.894 1.00 0.00 H new ATOM 0 HG LEU A 612 -0.414 -1.337 -3.561 1.00 0.00 H new ATOM 0 HD11 LEU A 612 0.347 0.792 -4.535 1.00 0.00 H new ATOM 0 HD12 LEU A 612 -1.358 0.462 -4.922 1.00 0.00 H new ATOM 0 HD13 LEU A 612 -0.946 1.649 -3.663 1.00 0.00 H new ATOM 0 HD21 LEU A 612 1.326 -0.017 -2.420 1.00 0.00 H new ATOM 0 HD22 LEU A 612 0.070 0.808 -1.468 1.00 0.00 H new ATOM 0 HD23 LEU A 612 0.335 -0.940 -1.265 1.00 0.00 H new ATOM 306 N SER A 613 -4.438 -1.787 -0.462 1.00 0.00 N ATOM 307 CA SER A 613 -5.371 -1.506 0.622 1.00 0.00 C ATOM 308 C SER A 613 -5.032 -2.333 1.857 1.00 0.00 C ATOM 309 O SER A 613 -5.066 -1.832 2.981 1.00 0.00 O ATOM 310 CB SER A 613 -6.805 -1.794 0.177 1.00 0.00 C ATOM 311 OG SER A 613 -7.735 -1.028 0.923 1.00 0.00 O ATOM 0 H SER A 613 -4.848 -2.280 -1.255 1.00 0.00 H new ATOM 0 HA SER A 613 -5.285 -0.450 0.879 1.00 0.00 H new ATOM 0 HB2 SER A 613 -6.912 -1.569 -0.884 1.00 0.00 H new ATOM 0 HB3 SER A 613 -7.021 -2.855 0.301 1.00 0.00 H new ATOM 0 HG SER A 613 -8.644 -1.229 0.618 1.00 0.00 H new ATOM 317 N LYS A 614 -4.706 -3.604 1.642 1.00 0.00 N ATOM 318 CA LYS A 614 -4.361 -4.500 2.739 1.00 0.00 C ATOM 319 C LYS A 614 -2.956 -4.210 3.256 1.00 0.00 C ATOM 320 O LYS A 614 -2.673 -4.379 4.443 1.00 0.00 O ATOM 321 CB LYS A 614 -4.459 -5.958 2.284 1.00 0.00 C ATOM 322 CG LYS A 614 -4.983 -6.896 3.359 1.00 0.00 C ATOM 323 CD LYS A 614 -4.570 -8.335 3.093 1.00 0.00 C ATOM 324 CE LYS A 614 -5.566 -9.042 2.188 1.00 0.00 C ATOM 325 NZ LYS A 614 -5.740 -10.472 2.565 1.00 0.00 N ATOM 0 H LYS A 614 -4.674 -4.036 0.718 1.00 0.00 H new ATOM 0 HA LYS A 614 -5.069 -4.331 3.550 1.00 0.00 H new ATOM 0 HB2 LYS A 614 -5.112 -6.015 1.413 1.00 0.00 H new ATOM 0 HB3 LYS A 614 -3.473 -6.298 1.966 1.00 0.00 H new ATOM 0 HG2 LYS A 614 -4.606 -6.582 4.332 1.00 0.00 H new ATOM 0 HG3 LYS A 614 -6.070 -6.830 3.402 1.00 0.00 H new ATOM 0 HD2 LYS A 614 -3.582 -8.352 2.632 1.00 0.00 H new ATOM 0 HD3 LYS A 614 -4.490 -8.872 4.038 1.00 0.00 H new ATOM 0 HE2 LYS A 614 -6.529 -8.533 2.240 1.00 0.00 H new ATOM 0 HE3 LYS A 614 -5.227 -8.978 1.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 614 -6.427 -10.919 1.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 614 -4.827 -10.964 2.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 614 -6.088 -10.533 3.543 1.00 0.00 H new ATOM 339 N HIS A 615 -2.079 -3.774 2.358 1.00 0.00 N ATOM 340 CA HIS A 615 -0.702 -3.460 2.722 1.00 0.00 C ATOM 341 C HIS A 615 -0.634 -2.171 3.536 1.00 0.00 C ATOM 342 O HIS A 615 -0.053 -2.140 4.621 1.00 0.00 O ATOM 343 CB HIS A 615 0.162 -3.332 1.465 1.00 0.00 C ATOM 344 CG HIS A 615 1.593 -2.993 1.751 1.00 0.00 C ATOM 345 ND1 HIS A 615 2.630 -3.894 1.657 1.00 0.00 N ATOM 346 CD2 HIS A 615 2.152 -1.816 2.132 1.00 0.00 C ATOM 347 CE1 HIS A 615 3.762 -3.252 1.978 1.00 0.00 C ATOM 348 NE2 HIS A 615 3.526 -1.988 2.273 1.00 0.00 N ATOM 0 H HIS A 615 -2.297 -3.630 1.372 1.00 0.00 H new ATOM 0 HA HIS A 615 -0.319 -4.275 3.336 1.00 0.00 H new ATOM 0 HB2 HIS A 615 0.124 -4.270 0.911 1.00 0.00 H new ATOM 0 HB3 HIS A 615 -0.263 -2.563 0.820 1.00 0.00 H new ATOM 0 HD1 HIS A 615 2.551 -4.875 1.391 1.00 0.00 H new ATOM 0 HD2 HIS A 615 1.616 -0.893 2.299 1.00 0.00 H new ATOM 0 HE1 HIS A 615 4.740 -3.710 1.993 1.00 0.00 H new ATOM 356 N ILE A 616 -1.230 -1.108 3.005 1.00 0.00 N ATOM 357 CA ILE A 616 -1.235 0.183 3.684 1.00 0.00 C ATOM 358 C ILE A 616 -2.035 0.117 4.981 1.00 0.00 C ATOM 359 O ILE A 616 -1.746 0.838 5.936 1.00 0.00 O ATOM 360 CB ILE A 616 -1.818 1.291 2.784 1.00 0.00 C ATOM 361 CG1 ILE A 616 -1.097 1.316 1.435 1.00 0.00 C ATOM 362 CG2 ILE A 616 -1.712 2.645 3.471 1.00 0.00 C ATOM 363 CD1 ILE A 616 -1.923 1.919 0.320 1.00 0.00 C ATOM 0 H ILE A 616 -1.715 -1.115 2.108 1.00 0.00 H new ATOM 0 HA ILE A 616 -0.197 0.425 3.913 1.00 0.00 H new ATOM 0 HB ILE A 616 -2.872 1.076 2.608 1.00 0.00 H new ATOM 0 HG12 ILE A 616 -0.171 1.882 1.537 1.00 0.00 H new ATOM 0 HG13 ILE A 616 -0.820 0.298 1.161 1.00 0.00 H new ATOM 0 HG21 ILE A 616 -2.128 3.416 2.822 1.00 0.00 H new ATOM 0 HG22 ILE A 616 -2.267 2.622 4.409 1.00 0.00 H new ATOM 0 HG23 ILE A 616 -0.665 2.869 3.675 1.00 0.00 H new ATOM 0 HD11 ILE A 616 -1.349 1.904 -0.607 1.00 0.00 H new ATOM 0 HD12 ILE A 616 -2.837 1.340 0.190 1.00 0.00 H new ATOM 0 HD13 ILE A 616 -2.178 2.948 0.572 1.00 0.00 H new ATOM 375 N LYS A 617 -3.041 -0.752 5.009 1.00 0.00 N ATOM 376 CA LYS A 617 -3.880 -0.910 6.192 1.00 0.00 C ATOM 377 C LYS A 617 -3.042 -1.323 7.398 1.00 0.00 C ATOM 378 O LYS A 617 -3.187 -0.768 8.487 1.00 0.00 O ATOM 379 CB LYS A 617 -4.974 -1.948 5.932 1.00 0.00 C ATOM 380 CG LYS A 617 -6.341 -1.337 5.665 1.00 0.00 C ATOM 381 CD LYS A 617 -7.439 -2.074 6.415 1.00 0.00 C ATOM 382 CE LYS A 617 -7.754 -3.412 5.767 1.00 0.00 C ATOM 383 NZ LYS A 617 -8.848 -3.300 4.763 1.00 0.00 N ATOM 0 H LYS A 617 -3.295 -1.356 4.228 1.00 0.00 H new ATOM 0 HA LYS A 617 -4.348 0.050 6.409 1.00 0.00 H new ATOM 0 HB2 LYS A 617 -4.686 -2.561 5.078 1.00 0.00 H new ATOM 0 HB3 LYS A 617 -5.044 -2.613 6.793 1.00 0.00 H new ATOM 0 HG2 LYS A 617 -6.336 -0.289 5.963 1.00 0.00 H new ATOM 0 HG3 LYS A 617 -6.549 -1.363 4.595 1.00 0.00 H new ATOM 0 HD2 LYS A 617 -7.132 -2.232 7.449 1.00 0.00 H new ATOM 0 HD3 LYS A 617 -8.339 -1.460 6.440 1.00 0.00 H new ATOM 0 HE2 LYS A 617 -6.857 -3.802 5.285 1.00 0.00 H new ATOM 0 HE3 LYS A 617 -8.040 -4.129 6.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 617 -9.032 -4.234 4.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 617 -9.711 -2.953 5.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 617 -8.566 -2.635 4.015 1.00 0.00 H new ATOM 397 N THR A 618 -2.163 -2.299 7.195 1.00 0.00 N ATOM 398 CA THR A 618 -1.300 -2.785 8.265 1.00 0.00 C ATOM 399 C THR A 618 -0.239 -1.748 8.622 1.00 0.00 C ATOM 400 O THR A 618 0.235 -1.696 9.756 1.00 0.00 O ATOM 401 CB THR A 618 -0.629 -4.097 7.853 1.00 0.00 C ATOM 402 OG1 THR A 618 0.149 -4.617 8.916 1.00 0.00 O ATOM 403 CG2 THR A 618 0.276 -3.954 6.649 1.00 0.00 C ATOM 0 H THR A 618 -2.030 -2.769 6.299 1.00 0.00 H new ATOM 0 HA THR A 618 -1.919 -2.963 9.144 1.00 0.00 H new ATOM 0 HB THR A 618 -1.446 -4.771 7.595 1.00 0.00 H new ATOM 0 HG1 THR A 618 0.569 -5.456 8.634 1.00 0.00 H new ATOM 0 HG21 THR A 618 0.720 -4.921 6.410 1.00 0.00 H new ATOM 0 HG22 THR A 618 -0.305 -3.601 5.797 1.00 0.00 H new ATOM 0 HG23 THR A 618 1.066 -3.237 6.871 1.00 0.00 H new ATOM 411 N HIS A 619 0.129 -0.924 7.645 1.00 0.00 N ATOM 412 CA HIS A 619 1.133 0.112 7.857 1.00 0.00 C ATOM 413 C HIS A 619 0.708 1.062 8.973 1.00 0.00 C ATOM 414 O HIS A 619 1.547 1.614 9.685 1.00 0.00 O ATOM 415 CB HIS A 619 1.367 0.896 6.562 1.00 0.00 C ATOM 416 CG HIS A 619 2.636 0.527 5.857 1.00 0.00 C ATOM 417 ND1 HIS A 619 3.768 0.074 6.499 1.00 0.00 N ATOM 418 CD2 HIS A 619 2.940 0.551 4.534 1.00 0.00 C ATOM 419 CE1 HIS A 619 4.703 -0.157 5.567 1.00 0.00 C ATOM 420 NE2 HIS A 619 4.251 0.116 4.359 1.00 0.00 N ATOM 0 H HIS A 619 -0.253 -0.954 6.700 1.00 0.00 H new ATOM 0 HA HIS A 619 2.063 -0.372 8.153 1.00 0.00 H new ATOM 0 HB2 HIS A 619 0.526 0.729 5.889 1.00 0.00 H new ATOM 0 HB3 HIS A 619 1.385 1.962 6.791 1.00 0.00 H new ATOM 0 HD1 HIS A 619 3.875 -0.061 7.504 1.00 0.00 H new ATOM 0 HD2 HIS A 619 2.272 0.858 3.743 1.00 0.00 H new ATOM 0 HE1 HIS A 619 5.698 -0.520 5.778 1.00 0.00 H new ATOM 428 N GLN A 620 -0.600 1.249 9.118 1.00 0.00 N ATOM 429 CA GLN A 620 -1.136 2.132 10.147 1.00 0.00 C ATOM 430 C GLN A 620 -1.658 1.330 11.335 1.00 0.00 C ATOM 431 O GLN A 620 -1.335 1.626 12.486 1.00 0.00 O ATOM 432 CB GLN A 620 -2.256 2.999 9.569 1.00 0.00 C ATOM 433 CG GLN A 620 -1.893 3.663 8.251 1.00 0.00 C ATOM 434 CD GLN A 620 -2.818 4.812 7.902 1.00 0.00 C ATOM 435 OE1 GLN A 620 -3.668 5.205 8.702 1.00 0.00 O ATOM 436 NE2 GLN A 620 -2.657 5.357 6.702 1.00 0.00 N ATOM 0 H GLN A 620 -1.308 0.801 8.536 1.00 0.00 H new ATOM 0 HA GLN A 620 -0.329 2.777 10.495 1.00 0.00 H new ATOM 0 HB2 GLN A 620 -3.143 2.382 9.423 1.00 0.00 H new ATOM 0 HB3 GLN A 620 -2.519 3.769 10.294 1.00 0.00 H new ATOM 0 HG2 GLN A 620 -0.868 4.030 8.304 1.00 0.00 H new ATOM 0 HG3 GLN A 620 -1.925 2.921 7.454 1.00 0.00 H new ATOM 0 HE21 GLN A 620 -1.940 4.999 6.071 1.00 0.00 H new ATOM 0 HE22 GLN A 620 -3.251 6.134 6.411 1.00 0.00 H new ATOM 445 N ASN A 621 -2.466 0.315 11.049 1.00 0.00 N ATOM 446 CA ASN A 621 -3.032 -0.530 12.094 1.00 0.00 C ATOM 447 C ASN A 621 -3.881 0.292 13.059 1.00 0.00 C ATOM 448 O ASN A 621 -3.366 0.871 14.016 1.00 0.00 O ATOM 449 CB ASN A 621 -1.918 -1.246 12.860 1.00 0.00 C ATOM 450 CG ASN A 621 -1.607 -2.614 12.285 1.00 0.00 C ATOM 451 OD1 ASN A 621 -0.329 -2.874 12.033 1.00 0.00 O flip ATOM 452 ND2 ASN A 621 -2.505 -3.429 12.070 1.00 0.00 N flip ATOM 0 H ASN A 621 -2.744 0.057 10.102 1.00 0.00 H new ATOM 0 HA ASN A 621 -3.672 -1.273 11.618 1.00 0.00 H new ATOM 0 HB2 ASN A 621 -1.016 -0.634 12.841 1.00 0.00 H new ATOM 0 HB3 ASN A 621 -2.210 -1.352 13.905 1.00 0.00 H new ATOM 0 HD21 ASN A 621 -3.474 -3.187 12.279 1.00 0.00 H new ATOM 0 HD22 ASN A 621 -2.280 -4.346 11.683 1.00 0.00 H new ATOM 459 N LYS A 622 -5.184 0.337 12.802 1.00 0.00 N ATOM 460 CA LYS A 622 -6.104 1.088 13.650 1.00 0.00 C ATOM 461 C LYS A 622 -6.099 0.541 15.074 1.00 0.00 C ATOM 462 O LYS A 622 -5.979 -0.666 15.285 1.00 0.00 O ATOM 463 CB LYS A 622 -7.520 1.035 13.075 1.00 0.00 C ATOM 464 CG LYS A 622 -7.578 1.269 11.574 1.00 0.00 C ATOM 465 CD LYS A 622 -8.834 2.028 11.176 1.00 0.00 C ATOM 466 CE LYS A 622 -9.429 1.485 9.886 1.00 0.00 C ATOM 467 NZ LYS A 622 -9.971 2.571 9.024 1.00 0.00 N ATOM 0 H LYS A 622 -5.627 -0.137 12.015 1.00 0.00 H new ATOM 0 HA LYS A 622 -5.770 2.125 13.677 1.00 0.00 H new ATOM 0 HB2 LYS A 622 -7.958 0.062 13.300 1.00 0.00 H new ATOM 0 HB3 LYS A 622 -8.134 1.784 13.575 1.00 0.00 H new ATOM 0 HG2 LYS A 622 -6.698 1.829 11.258 1.00 0.00 H new ATOM 0 HG3 LYS A 622 -7.550 0.311 11.054 1.00 0.00 H new ATOM 0 HD2 LYS A 622 -9.571 1.958 11.976 1.00 0.00 H new ATOM 0 HD3 LYS A 622 -8.598 3.085 11.052 1.00 0.00 H new ATOM 0 HE2 LYS A 622 -8.665 0.934 9.338 1.00 0.00 H new ATOM 0 HE3 LYS A 622 -10.224 0.778 10.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 622 -10.367 2.159 8.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 622 -10.718 3.081 9.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 622 -9.207 3.232 8.777 1.00 0.00 H new ATOM 481 N LYS A 623 -6.232 1.436 16.047 1.00 0.00 N ATOM 482 CA LYS A 623 -6.243 1.042 17.451 1.00 0.00 C ATOM 483 C LYS A 623 -6.517 2.243 18.351 1.00 0.00 C ATOM 484 O LYS A 623 -7.135 2.051 19.420 1.00 0.00 O ATOM 485 CB LYS A 623 -4.908 0.394 17.830 1.00 0.00 C ATOM 486 CG LYS A 623 -5.046 -1.034 18.333 1.00 0.00 C ATOM 487 CD LYS A 623 -3.688 -1.694 18.513 1.00 0.00 C ATOM 488 CE LYS A 623 -3.246 -1.672 19.968 1.00 0.00 C ATOM 489 NZ LYS A 623 -2.683 -2.982 20.397 1.00 0.00 N ATOM 490 OXT LYS A 623 -6.112 3.364 17.980 1.00 0.00 O ATOM 0 H LYS A 623 -6.334 2.439 15.889 1.00 0.00 H new ATOM 0 HA LYS A 623 -7.043 0.316 17.594 1.00 0.00 H new ATOM 0 HB2 LYS A 623 -4.250 0.402 16.961 1.00 0.00 H new ATOM 0 HB3 LYS A 623 -4.427 0.997 18.600 1.00 0.00 H new ATOM 0 HG2 LYS A 623 -5.582 -1.037 19.282 1.00 0.00 H new ATOM 0 HG3 LYS A 623 -5.643 -1.613 17.628 1.00 0.00 H new ATOM 0 HD2 LYS A 623 -3.734 -2.725 18.161 1.00 0.00 H new ATOM 0 HD3 LYS A 623 -2.948 -1.180 17.899 1.00 0.00 H new ATOM 0 HE2 LYS A 623 -2.498 -0.892 20.108 1.00 0.00 H new ATOM 0 HE3 LYS A 623 -4.095 -1.417 20.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 623 -2.394 -2.926 21.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 623 -3.405 -3.723 20.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 623 -1.857 -3.214 19.809 1.00 0.00 H new TER 504 LYS A 623 HETATM 505 ZN ZN A 100 4.046 -0.047 2.374 1.00 0.00 ZN