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 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+ -140:sc= -0.288 (180deg=-1.57!) USER MOD Single : A 607 MET CE :methyl 148:sc= -0.534 (180deg=-1.62!) USER MOD Single : A 609 SER OG : rot 107:sc= 1.53 USER MOD Single : A 611 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 613 SER OG : rot -102:sc= 1.14 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 618 THR OG1 : rot 180:sc= 0 USER MOD Single : A 620 GLN : amide:sc= -0.0575 X(o=-0.058,f=-0.058) USER MOD Single : A 621 ASN : amide:sc= -0.131 K(o=-0.13,f=-0.94) 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 -0.050 1.982 -13.265 1.00 0.00 N ATOM 2 CA LYS A 595 0.118 3.319 -12.637 1.00 0.00 C ATOM 3 C LYS A 595 1.352 3.356 -11.743 1.00 0.00 C ATOM 4 O LYS A 595 1.861 2.316 -11.325 1.00 0.00 O ATOM 5 CB LYS A 595 -1.136 3.633 -11.820 1.00 0.00 C ATOM 6 CG LYS A 595 -1.220 5.082 -11.367 1.00 0.00 C ATOM 7 CD LYS A 595 -2.662 5.536 -11.216 1.00 0.00 C ATOM 8 CE LYS A 595 -2.781 7.050 -11.296 1.00 0.00 C ATOM 9 NZ LYS A 595 -2.706 7.685 -9.951 1.00 0.00 N ATOM 0 HA LYS A 595 0.256 4.067 -13.417 1.00 0.00 H new ATOM 0 HB2 LYS A 595 -2.017 3.396 -12.416 1.00 0.00 H new ATOM 0 HB3 LYS A 595 -1.160 2.985 -10.944 1.00 0.00 H new ATOM 0 HG2 LYS A 595 -0.700 5.198 -10.416 1.00 0.00 H new ATOM 0 HG3 LYS A 595 -0.710 5.720 -12.089 1.00 0.00 H new ATOM 0 HD2 LYS A 595 -3.272 5.080 -11.996 1.00 0.00 H new ATOM 0 HD3 LYS A 595 -3.056 5.189 -10.261 1.00 0.00 H new ATOM 0 HE2 LYS A 595 -1.985 7.444 -11.928 1.00 0.00 H new ATOM 0 HE3 LYS A 595 -3.726 7.315 -11.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 595 -2.791 8.717 -10.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 595 -3.480 7.329 -9.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 595 -1.794 7.453 -9.508 1.00 0.00 H new ATOM 25 N LYS A 596 1.829 4.562 -11.452 1.00 0.00 N ATOM 26 CA LYS A 596 3.005 4.736 -10.606 1.00 0.00 C ATOM 27 C LYS A 596 2.608 4.825 -9.136 1.00 0.00 C ATOM 28 O LYS A 596 2.579 5.910 -8.554 1.00 0.00 O ATOM 29 CB LYS A 596 3.773 5.994 -11.019 1.00 0.00 C ATOM 30 CG LYS A 596 4.925 5.718 -11.972 1.00 0.00 C ATOM 31 CD LYS A 596 5.598 7.005 -12.420 1.00 0.00 C ATOM 32 CE LYS A 596 7.110 6.852 -12.481 1.00 0.00 C ATOM 33 NZ LYS A 596 7.812 8.088 -12.037 1.00 0.00 N ATOM 0 H LYS A 596 1.420 5.433 -11.789 1.00 0.00 H new ATOM 0 HA LYS A 596 3.650 3.867 -10.736 1.00 0.00 H new ATOM 0 HB2 LYS A 596 3.082 6.693 -11.490 1.00 0.00 H new ATOM 0 HB3 LYS A 596 4.161 6.483 -10.125 1.00 0.00 H new ATOM 0 HG2 LYS A 596 5.657 5.075 -11.483 1.00 0.00 H new ATOM 0 HG3 LYS A 596 4.556 5.177 -12.843 1.00 0.00 H new ATOM 0 HD2 LYS A 596 5.220 7.292 -13.402 1.00 0.00 H new ATOM 0 HD3 LYS A 596 5.340 7.810 -11.732 1.00 0.00 H new ATOM 0 HE2 LYS A 596 7.416 6.015 -11.853 1.00 0.00 H new ATOM 0 HE3 LYS A 596 7.410 6.611 -13.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 596 8.840 7.943 -12.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 596 7.540 8.881 -12.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 596 7.546 8.304 -11.055 1.00 0.00 H new ATOM 47 N PHE A 597 2.304 3.677 -8.540 1.00 0.00 N ATOM 48 CA PHE A 597 1.910 3.624 -7.137 1.00 0.00 C ATOM 49 C PHE A 597 3.136 3.567 -6.231 1.00 0.00 C ATOM 50 O PHE A 597 4.205 3.119 -6.645 1.00 0.00 O ATOM 51 CB PHE A 597 1.015 2.410 -6.882 1.00 0.00 C ATOM 52 CG PHE A 597 -0.329 2.505 -7.545 1.00 0.00 C ATOM 53 CD1 PHE A 597 -1.144 3.606 -7.335 1.00 0.00 C ATOM 54 CD2 PHE A 597 -0.778 1.493 -8.378 1.00 0.00 C ATOM 55 CE1 PHE A 597 -2.381 3.696 -7.944 1.00 0.00 C ATOM 56 CE2 PHE A 597 -2.015 1.577 -8.990 1.00 0.00 C ATOM 57 CZ PHE A 597 -2.817 2.680 -8.772 1.00 0.00 C ATOM 0 H PHE A 597 2.323 2.770 -9.007 1.00 0.00 H new ATOM 0 HA PHE A 597 1.352 4.532 -6.907 1.00 0.00 H new ATOM 0 HB2 PHE A 597 1.523 1.513 -7.237 1.00 0.00 H new ATOM 0 HB3 PHE A 597 0.874 2.292 -5.808 1.00 0.00 H new ATOM 0 HD1 PHE A 597 -0.808 4.403 -6.688 1.00 0.00 H new ATOM 0 HD2 PHE A 597 -0.154 0.628 -8.551 1.00 0.00 H new ATOM 0 HE1 PHE A 597 -3.006 4.560 -7.773 1.00 0.00 H new ATOM 0 HE2 PHE A 597 -2.353 0.782 -9.637 1.00 0.00 H new ATOM 0 HZ PHE A 597 -3.784 2.748 -9.248 1.00 0.00 H new ATOM 67 N ALA A 598 2.973 4.022 -4.993 1.00 0.00 N ATOM 68 CA ALA A 598 4.067 4.022 -4.030 1.00 0.00 C ATOM 69 C ALA A 598 3.544 4.161 -2.605 1.00 0.00 C ATOM 70 O ALA A 598 2.798 5.091 -2.294 1.00 0.00 O ATOM 71 CB ALA A 598 5.048 5.142 -4.346 1.00 0.00 C ATOM 0 H ALA A 598 2.094 4.395 -4.634 1.00 0.00 H new ATOM 0 HA ALA A 598 4.586 3.067 -4.107 1.00 0.00 H new ATOM 0 HB1 ALA A 598 5.860 5.130 -3.619 1.00 0.00 H new ATOM 0 HB2 ALA A 598 5.455 4.998 -5.347 1.00 0.00 H new ATOM 0 HB3 ALA A 598 4.533 6.101 -4.299 1.00 0.00 H new ATOM 77 N CYS A 599 3.938 3.231 -1.741 1.00 0.00 N ATOM 78 CA CYS A 599 3.508 3.251 -0.348 1.00 0.00 C ATOM 79 C CYS A 599 4.222 4.359 0.427 1.00 0.00 C ATOM 80 O CYS A 599 5.446 4.475 0.369 1.00 0.00 O ATOM 81 CB CYS A 599 3.781 1.896 0.310 1.00 0.00 C ATOM 82 SG CYS A 599 2.349 1.187 1.154 1.00 0.00 S ATOM 0 H CYS A 599 4.554 2.454 -1.981 1.00 0.00 H new ATOM 0 HA CYS A 599 2.436 3.450 -0.327 1.00 0.00 H new ATOM 0 HB2 CYS A 599 4.124 1.196 -0.452 1.00 0.00 H new ATOM 0 HB3 CYS A 599 4.594 2.009 1.028 1.00 0.00 H new ATOM 87 N PRO A 600 3.466 5.192 1.165 1.00 0.00 N ATOM 88 CA PRO A 600 4.040 6.289 1.948 1.00 0.00 C ATOM 89 C PRO A 600 4.672 5.811 3.254 1.00 0.00 C ATOM 90 O PRO A 600 5.275 6.598 3.984 1.00 0.00 O ATOM 91 CB PRO A 600 2.830 7.175 2.234 1.00 0.00 C ATOM 92 CG PRO A 600 1.678 6.231 2.278 1.00 0.00 C ATOM 93 CD PRO A 600 1.996 5.133 1.296 1.00 0.00 C ATOM 0 HA PRO A 600 4.847 6.793 1.416 1.00 0.00 H new ATOM 0 HB2 PRO A 600 2.943 7.708 3.178 1.00 0.00 H new ATOM 0 HB3 PRO A 600 2.697 7.928 1.457 1.00 0.00 H new ATOM 0 HG2 PRO A 600 1.543 5.828 3.282 1.00 0.00 H new ATOM 0 HG3 PRO A 600 0.750 6.736 2.010 1.00 0.00 H new ATOM 0 HD2 PRO A 600 1.666 4.161 1.662 1.00 0.00 H new ATOM 0 HD3 PRO A 600 1.502 5.297 0.338 1.00 0.00 H new ATOM 101 N GLU A 601 4.531 4.521 3.546 1.00 0.00 N ATOM 102 CA GLU A 601 5.088 3.949 4.766 1.00 0.00 C ATOM 103 C GLU A 601 6.328 3.111 4.465 1.00 0.00 C ATOM 104 O GLU A 601 7.209 2.963 5.313 1.00 0.00 O ATOM 105 CB GLU A 601 4.040 3.091 5.477 1.00 0.00 C ATOM 106 CG GLU A 601 2.956 3.903 6.168 1.00 0.00 C ATOM 107 CD GLU A 601 3.366 4.363 7.553 1.00 0.00 C ATOM 108 OE1 GLU A 601 4.290 5.197 7.653 1.00 0.00 O ATOM 109 OE2 GLU A 601 2.763 3.888 8.539 1.00 0.00 O ATOM 0 H GLU A 601 4.036 3.853 2.955 1.00 0.00 H new ATOM 0 HA GLU A 601 5.380 4.772 5.419 1.00 0.00 H new ATOM 0 HB2 GLU A 601 3.575 2.424 4.751 1.00 0.00 H new ATOM 0 HB3 GLU A 601 4.537 2.462 6.215 1.00 0.00 H new ATOM 0 HG2 GLU A 601 2.714 4.773 5.557 1.00 0.00 H new ATOM 0 HG3 GLU A 601 2.049 3.303 6.242 1.00 0.00 H new ATOM 116 N CYS A 602 6.393 2.565 3.254 1.00 0.00 N ATOM 117 CA CYS A 602 7.527 1.745 2.847 1.00 0.00 C ATOM 118 C CYS A 602 8.007 2.142 1.454 1.00 0.00 C ATOM 119 O CYS A 602 7.375 2.954 0.779 1.00 0.00 O ATOM 120 CB CYS A 602 7.151 0.261 2.873 1.00 0.00 C ATOM 121 SG CYS A 602 5.898 -0.211 1.659 1.00 0.00 S ATOM 0 H CYS A 602 5.674 2.676 2.539 1.00 0.00 H new ATOM 0 HA CYS A 602 8.340 1.913 3.554 1.00 0.00 H new ATOM 0 HB2 CYS A 602 8.049 -0.332 2.700 1.00 0.00 H new ATOM 0 HB3 CYS A 602 6.788 0.008 3.869 1.00 0.00 H new ATOM 126 N PRO A 603 9.136 1.573 1.007 1.00 0.00 N ATOM 127 CA PRO A 603 9.703 1.865 -0.298 1.00 0.00 C ATOM 128 C PRO A 603 9.178 0.934 -1.389 1.00 0.00 C ATOM 129 O PRO A 603 9.342 1.205 -2.578 1.00 0.00 O ATOM 130 CB PRO A 603 11.198 1.646 -0.070 1.00 0.00 C ATOM 131 CG PRO A 603 11.300 0.657 1.054 1.00 0.00 C ATOM 132 CD PRO A 603 9.954 0.599 1.742 1.00 0.00 C ATOM 0 HA PRO A 603 9.447 2.865 -0.647 1.00 0.00 H new ATOM 0 HB2 PRO A 603 11.679 1.265 -0.971 1.00 0.00 H new ATOM 0 HB3 PRO A 603 11.696 2.581 0.186 1.00 0.00 H new ATOM 0 HG2 PRO A 603 11.577 -0.326 0.674 1.00 0.00 H new ATOM 0 HG3 PRO A 603 12.076 0.957 1.758 1.00 0.00 H new ATOM 0 HD2 PRO A 603 9.524 -0.401 1.693 1.00 0.00 H new ATOM 0 HD3 PRO A 603 10.034 0.860 2.797 1.00 0.00 H new ATOM 140 N LYS A 604 8.544 -0.161 -0.979 1.00 0.00 N ATOM 141 CA LYS A 604 7.996 -1.125 -1.925 1.00 0.00 C ATOM 142 C LYS A 604 6.925 -0.478 -2.798 1.00 0.00 C ATOM 143 O LYS A 604 6.289 0.497 -2.397 1.00 0.00 O ATOM 144 CB LYS A 604 7.408 -2.325 -1.182 1.00 0.00 C ATOM 145 CG LYS A 604 8.457 -3.207 -0.525 1.00 0.00 C ATOM 146 CD LYS A 604 7.822 -4.229 0.405 1.00 0.00 C ATOM 147 CE LYS A 604 8.686 -5.473 0.539 1.00 0.00 C ATOM 148 NZ LYS A 604 9.069 -6.028 -0.789 1.00 0.00 N ATOM 0 H LYS A 604 8.398 -0.402 0.001 1.00 0.00 H new ATOM 0 HA LYS A 604 8.807 -1.468 -2.567 1.00 0.00 H new ATOM 0 HB2 LYS A 604 6.717 -1.966 -0.419 1.00 0.00 H new ATOM 0 HB3 LYS A 604 6.827 -2.926 -1.881 1.00 0.00 H new ATOM 0 HG2 LYS A 604 9.034 -3.722 -1.293 1.00 0.00 H new ATOM 0 HG3 LYS A 604 9.156 -2.587 0.037 1.00 0.00 H new ATOM 0 HD2 LYS A 604 7.670 -3.783 1.388 1.00 0.00 H new ATOM 0 HD3 LYS A 604 6.839 -4.507 0.025 1.00 0.00 H new ATOM 0 HE2 LYS A 604 9.586 -5.231 1.105 1.00 0.00 H new ATOM 0 HE3 LYS A 604 8.146 -6.231 1.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 604 9.023 -7.067 -0.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 604 8.414 -5.674 -1.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 604 10.038 -5.731 -1.023 1.00 0.00 H new ATOM 162 N ARG A 605 6.730 -1.028 -3.992 1.00 0.00 N ATOM 163 CA ARG A 605 5.735 -0.504 -4.921 1.00 0.00 C ATOM 164 C ARG A 605 5.018 -1.638 -5.646 1.00 0.00 C ATOM 165 O ARG A 605 5.591 -2.704 -5.872 1.00 0.00 O ATOM 166 CB ARG A 605 6.396 0.429 -5.937 1.00 0.00 C ATOM 167 CG ARG A 605 7.251 1.513 -5.300 1.00 0.00 C ATOM 168 CD ARG A 605 8.164 2.174 -6.320 1.00 0.00 C ATOM 169 NE ARG A 605 9.421 2.619 -5.723 1.00 0.00 N ATOM 170 CZ ARG A 605 10.438 1.806 -5.446 1.00 0.00 C ATOM 171 NH1 ARG A 605 10.351 0.508 -5.709 1.00 0.00 N ATOM 172 NH2 ARG A 605 11.546 2.294 -4.904 1.00 0.00 N ATOM 0 H ARG A 605 7.247 -1.836 -4.339 1.00 0.00 H new ATOM 0 HA ARG A 605 4.999 0.059 -4.347 1.00 0.00 H new ATOM 0 HB2 ARG A 605 7.016 -0.162 -6.611 1.00 0.00 H new ATOM 0 HB3 ARG A 605 5.622 0.898 -6.544 1.00 0.00 H new ATOM 0 HG2 ARG A 605 6.607 2.266 -4.845 1.00 0.00 H new ATOM 0 HG3 ARG A 605 7.851 1.081 -4.499 1.00 0.00 H new ATOM 0 HD2 ARG A 605 8.374 1.472 -7.127 1.00 0.00 H new ATOM 0 HD3 ARG A 605 7.652 3.027 -6.765 1.00 0.00 H new ATOM 0 HE ARG A 605 9.525 3.610 -5.506 1.00 0.00 H new ATOM 0 HH11 ARG A 605 9.501 0.128 -6.126 1.00 0.00 H new ATOM 0 HH12 ARG A 605 11.134 -0.109 -5.494 1.00 0.00 H new ATOM 0 HH21 ARG A 605 11.618 3.291 -4.700 1.00 0.00 H new ATOM 0 HH22 ARG A 605 12.326 1.672 -4.691 1.00 0.00 H new ATOM 186 N PHE A 606 3.762 -1.401 -6.009 1.00 0.00 N ATOM 187 CA PHE A 606 2.967 -2.403 -6.709 1.00 0.00 C ATOM 188 C PHE A 606 2.252 -1.789 -7.908 1.00 0.00 C ATOM 189 O PHE A 606 1.589 -0.759 -7.787 1.00 0.00 O ATOM 190 CB PHE A 606 1.945 -3.030 -5.759 1.00 0.00 C ATOM 191 CG PHE A 606 2.518 -3.401 -4.420 1.00 0.00 C ATOM 192 CD1 PHE A 606 3.711 -4.101 -4.333 1.00 0.00 C ATOM 193 CD2 PHE A 606 1.863 -3.050 -3.251 1.00 0.00 C ATOM 194 CE1 PHE A 606 4.240 -4.443 -3.103 1.00 0.00 C ATOM 195 CE2 PHE A 606 2.388 -3.390 -2.018 1.00 0.00 C ATOM 196 CZ PHE A 606 3.578 -4.088 -1.944 1.00 0.00 C ATOM 0 H PHE A 606 3.273 -0.524 -5.830 1.00 0.00 H new ATOM 0 HA PHE A 606 3.642 -3.179 -7.069 1.00 0.00 H new ATOM 0 HB2 PHE A 606 1.122 -2.331 -5.612 1.00 0.00 H new ATOM 0 HB3 PHE A 606 1.527 -3.922 -6.226 1.00 0.00 H new ATOM 0 HD1 PHE A 606 4.233 -4.382 -5.236 1.00 0.00 H new ATOM 0 HD2 PHE A 606 0.932 -2.505 -3.303 1.00 0.00 H new ATOM 0 HE1 PHE A 606 5.171 -4.988 -3.048 1.00 0.00 H new ATOM 0 HE2 PHE A 606 1.868 -3.110 -1.114 1.00 0.00 H new ATOM 0 HZ PHE A 606 3.990 -4.355 -0.982 1.00 0.00 H new ATOM 206 N MET A 607 2.389 -2.430 -9.064 1.00 0.00 N ATOM 207 CA MET A 607 1.754 -1.947 -10.285 1.00 0.00 C ATOM 208 C MET A 607 0.238 -1.871 -10.120 1.00 0.00 C ATOM 209 O MET A 607 -0.433 -1.110 -10.817 1.00 0.00 O ATOM 210 CB MET A 607 2.104 -2.860 -11.462 1.00 0.00 C ATOM 211 CG MET A 607 1.712 -2.286 -12.814 1.00 0.00 C ATOM 212 SD MET A 607 2.980 -1.208 -13.506 1.00 0.00 S ATOM 213 CE MET A 607 4.371 -2.332 -13.590 1.00 0.00 C ATOM 0 H MET A 607 2.934 -3.284 -9.181 1.00 0.00 H new ATOM 0 HA MET A 607 2.130 -0.944 -10.486 1.00 0.00 H new ATOM 0 HB2 MET A 607 3.177 -3.052 -11.455 1.00 0.00 H new ATOM 0 HB3 MET A 607 1.607 -3.821 -11.326 1.00 0.00 H new ATOM 0 HG2 MET A 607 1.517 -3.103 -13.508 1.00 0.00 H new ATOM 0 HG3 MET A 607 0.782 -1.727 -12.711 1.00 0.00 H new ATOM 0 HE1 MET A 607 4.998 -2.071 -14.442 1.00 0.00 H new ATOM 0 HE2 MET A 607 4.955 -2.257 -12.673 1.00 0.00 H new ATOM 0 HE3 MET A 607 4.007 -3.353 -13.706 1.00 0.00 H new ATOM 223 N ARG A 608 -0.295 -2.665 -9.196 1.00 0.00 N ATOM 224 CA ARG A 608 -1.731 -2.686 -8.943 1.00 0.00 C ATOM 225 C ARG A 608 -2.085 -1.820 -7.738 1.00 0.00 C ATOM 226 O ARG A 608 -1.223 -1.484 -6.926 1.00 0.00 O ATOM 227 CB ARG A 608 -2.207 -4.121 -8.711 1.00 0.00 C ATOM 228 CG ARG A 608 -2.148 -4.990 -9.957 1.00 0.00 C ATOM 229 CD ARG A 608 -3.433 -4.895 -10.764 1.00 0.00 C ATOM 230 NE ARG A 608 -3.854 -6.197 -11.276 1.00 0.00 N ATOM 231 CZ ARG A 608 -4.481 -7.114 -10.543 1.00 0.00 C ATOM 232 NH1 ARG A 608 -4.758 -6.877 -9.267 1.00 0.00 N ATOM 233 NH2 ARG A 608 -4.831 -8.272 -11.087 1.00 0.00 N ATOM 0 H ARG A 608 0.246 -3.302 -8.611 1.00 0.00 H new ATOM 0 HA ARG A 608 -2.235 -2.279 -9.820 1.00 0.00 H new ATOM 0 HB2 ARG A 608 -1.596 -4.576 -7.931 1.00 0.00 H new ATOM 0 HB3 ARG A 608 -3.232 -4.100 -8.341 1.00 0.00 H new ATOM 0 HG2 ARG A 608 -1.305 -4.683 -10.576 1.00 0.00 H new ATOM 0 HG3 ARG A 608 -1.973 -6.027 -9.671 1.00 0.00 H new ATOM 0 HD2 ARG A 608 -4.223 -4.478 -10.140 1.00 0.00 H new ATOM 0 HD3 ARG A 608 -3.288 -4.207 -11.597 1.00 0.00 H new ATOM 0 HE ARG A 608 -3.656 -6.416 -12.252 1.00 0.00 H new ATOM 0 HH11 ARG A 608 -4.490 -5.989 -8.843 1.00 0.00 H new ATOM 0 HH12 ARG A 608 -5.239 -7.583 -8.710 1.00 0.00 H new ATOM 0 HH21 ARG A 608 -4.620 -8.460 -12.067 1.00 0.00 H new ATOM 0 HH22 ARG A 608 -5.312 -8.975 -10.525 1.00 0.00 H new ATOM 247 N SER A 609 -3.361 -1.461 -7.630 1.00 0.00 N ATOM 248 CA SER A 609 -3.832 -0.633 -6.525 1.00 0.00 C ATOM 249 C SER A 609 -4.730 -1.433 -5.584 1.00 0.00 C ATOM 250 O SER A 609 -4.845 -1.113 -4.401 1.00 0.00 O ATOM 251 CB SER A 609 -4.590 0.583 -7.059 1.00 0.00 C ATOM 252 OG SER A 609 -4.325 1.734 -6.277 1.00 0.00 O ATOM 0 H SER A 609 -4.087 -1.731 -8.294 1.00 0.00 H new ATOM 0 HA SER A 609 -2.961 -0.294 -5.964 1.00 0.00 H new ATOM 0 HB2 SER A 609 -4.302 0.769 -8.094 1.00 0.00 H new ATOM 0 HB3 SER A 609 -5.660 0.377 -7.058 1.00 0.00 H new ATOM 0 HG SER A 609 -3.747 2.345 -6.780 1.00 0.00 H new ATOM 258 N ASP A 610 -5.366 -2.473 -6.116 1.00 0.00 N ATOM 259 CA ASP A 610 -6.254 -3.314 -5.321 1.00 0.00 C ATOM 260 C ASP A 610 -5.511 -3.927 -4.137 1.00 0.00 C ATOM 261 O ASP A 610 -5.995 -3.896 -3.006 1.00 0.00 O ATOM 262 CB ASP A 610 -6.854 -4.421 -6.190 1.00 0.00 C ATOM 263 CG ASP A 610 -8.018 -5.119 -5.514 1.00 0.00 C ATOM 264 OD1 ASP A 610 -8.968 -4.422 -5.098 1.00 0.00 O ATOM 265 OD2 ASP A 610 -7.980 -6.362 -5.401 1.00 0.00 O ATOM 0 H ASP A 610 -5.283 -2.753 -7.093 1.00 0.00 H new ATOM 0 HA ASP A 610 -7.058 -2.687 -4.935 1.00 0.00 H new ATOM 0 HB2 ASP A 610 -7.189 -3.995 -7.136 1.00 0.00 H new ATOM 0 HB3 ASP A 610 -6.082 -5.153 -6.425 1.00 0.00 H new ATOM 270 N HIS A 611 -4.335 -4.485 -4.406 1.00 0.00 N ATOM 271 CA HIS A 611 -3.529 -5.106 -3.364 1.00 0.00 C ATOM 272 C HIS A 611 -3.000 -4.062 -2.387 1.00 0.00 C ATOM 273 O HIS A 611 -2.817 -4.343 -1.203 1.00 0.00 O ATOM 274 CB HIS A 611 -2.364 -5.880 -3.983 1.00 0.00 C ATOM 275 CG HIS A 611 -2.719 -7.280 -4.378 1.00 0.00 C ATOM 276 ND1 HIS A 611 -1.908 -8.371 -4.153 1.00 0.00 N ATOM 277 CD2 HIS A 611 -3.828 -7.760 -4.996 1.00 0.00 C ATOM 278 CE1 HIS A 611 -2.534 -9.455 -4.631 1.00 0.00 C ATOM 279 NE2 HIS A 611 -3.704 -9.138 -5.153 1.00 0.00 N ATOM 0 H HIS A 611 -3.920 -4.519 -5.337 1.00 0.00 H new ATOM 0 HA HIS A 611 -4.165 -5.800 -2.815 1.00 0.00 H new ATOM 0 HB2 HIS A 611 -2.007 -5.343 -4.862 1.00 0.00 H new ATOM 0 HB3 HIS A 611 -1.539 -5.910 -3.271 1.00 0.00 H new ATOM 0 HD2 HIS A 611 -4.672 -7.167 -5.315 1.00 0.00 H new ATOM 0 HE1 HIS A 611 -2.133 -10.457 -4.594 1.00 0.00 H new ATOM 0 HE2 HIS A 611 -4.378 -9.772 -5.583 1.00 0.00 H new ATOM 287 N LEU A 612 -2.759 -2.856 -2.890 1.00 0.00 N ATOM 288 CA LEU A 612 -2.254 -1.769 -2.058 1.00 0.00 C ATOM 289 C LEU A 612 -3.200 -1.486 -0.893 1.00 0.00 C ATOM 290 O LEU A 612 -2.798 -0.905 0.115 1.00 0.00 O ATOM 291 CB LEU A 612 -2.067 -0.503 -2.896 1.00 0.00 C ATOM 292 CG LEU A 612 -0.720 -0.391 -3.611 1.00 0.00 C ATOM 293 CD1 LEU A 612 -0.753 0.728 -4.640 1.00 0.00 C ATOM 294 CD2 LEU A 612 0.398 -0.161 -2.606 1.00 0.00 C ATOM 0 H LEU A 612 -2.905 -2.606 -3.868 1.00 0.00 H new ATOM 0 HA LEU A 612 -1.290 -2.075 -1.652 1.00 0.00 H new ATOM 0 HB2 LEU A 612 -2.861 -0.459 -3.641 1.00 0.00 H new ATOM 0 HB3 LEU A 612 -2.190 0.365 -2.248 1.00 0.00 H new ATOM 0 HG LEU A 612 -0.527 -1.329 -4.132 1.00 0.00 H new ATOM 0 HD11 LEU A 612 0.214 0.793 -5.139 1.00 0.00 H new ATOM 0 HD12 LEU A 612 -1.528 0.521 -5.378 1.00 0.00 H new ATOM 0 HD13 LEU A 612 -0.968 1.674 -4.142 1.00 0.00 H new ATOM 0 HD21 LEU A 612 1.350 -0.084 -3.132 1.00 0.00 H new ATOM 0 HD22 LEU A 612 0.210 0.762 -2.058 1.00 0.00 H new ATOM 0 HD23 LEU A 612 0.437 -0.997 -1.907 1.00 0.00 H new ATOM 306 N SER A 613 -4.457 -1.898 -1.037 1.00 0.00 N ATOM 307 CA SER A 613 -5.454 -1.684 0.006 1.00 0.00 C ATOM 308 C SER A 613 -5.152 -2.538 1.234 1.00 0.00 C ATOM 309 O SER A 613 -5.225 -2.061 2.366 1.00 0.00 O ATOM 310 CB SER A 613 -6.852 -2.008 -0.523 1.00 0.00 C ATOM 311 OG SER A 613 -7.009 -3.400 -0.732 1.00 0.00 O ATOM 0 H SER A 613 -4.808 -2.381 -1.864 1.00 0.00 H new ATOM 0 HA SER A 613 -5.417 -0.635 0.299 1.00 0.00 H new ATOM 0 HB2 SER A 613 -7.602 -1.657 0.185 1.00 0.00 H new ATOM 0 HB3 SER A 613 -7.023 -1.475 -1.459 1.00 0.00 H new ATOM 0 HG SER A 613 -6.922 -3.599 -1.688 1.00 0.00 H new ATOM 317 N LYS A 614 -4.812 -3.801 1.002 1.00 0.00 N ATOM 318 CA LYS A 614 -4.499 -4.720 2.090 1.00 0.00 C ATOM 319 C LYS A 614 -3.115 -4.431 2.665 1.00 0.00 C ATOM 320 O LYS A 614 -2.874 -4.625 3.856 1.00 0.00 O ATOM 321 CB LYS A 614 -4.569 -6.167 1.600 1.00 0.00 C ATOM 322 CG LYS A 614 -5.945 -6.574 1.100 1.00 0.00 C ATOM 323 CD LYS A 614 -6.240 -8.034 1.405 1.00 0.00 C ATOM 324 CE LYS A 614 -6.009 -8.916 0.188 1.00 0.00 C ATOM 325 NZ LYS A 614 -7.289 -9.314 -0.461 1.00 0.00 N ATOM 0 H LYS A 614 -4.746 -4.212 0.071 1.00 0.00 H new ATOM 0 HA LYS A 614 -5.238 -4.575 2.878 1.00 0.00 H new ATOM 0 HB2 LYS A 614 -3.844 -6.306 0.798 1.00 0.00 H new ATOM 0 HB3 LYS A 614 -4.276 -6.832 2.413 1.00 0.00 H new ATOM 0 HG2 LYS A 614 -6.703 -5.944 1.565 1.00 0.00 H new ATOM 0 HG3 LYS A 614 -6.007 -6.406 0.025 1.00 0.00 H new ATOM 0 HD2 LYS A 614 -5.606 -8.371 2.225 1.00 0.00 H new ATOM 0 HD3 LYS A 614 -7.273 -8.136 1.738 1.00 0.00 H new ATOM 0 HE2 LYS A 614 -5.387 -8.385 -0.532 1.00 0.00 H new ATOM 0 HE3 LYS A 614 -5.460 -9.809 0.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 614 -7.088 -9.914 -1.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 614 -7.873 -9.843 0.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 614 -7.802 -8.463 -0.769 1.00 0.00 H new ATOM 339 N HIS A 615 -2.211 -3.968 1.809 1.00 0.00 N ATOM 340 CA HIS A 615 -0.850 -3.653 2.229 1.00 0.00 C ATOM 341 C HIS A 615 -0.827 -2.411 3.115 1.00 0.00 C ATOM 342 O HIS A 615 -0.247 -2.423 4.201 1.00 0.00 O ATOM 343 CB HIS A 615 0.044 -3.440 1.005 1.00 0.00 C ATOM 344 CG HIS A 615 1.469 -3.135 1.348 1.00 0.00 C ATOM 345 ND1 HIS A 615 2.511 -4.013 1.149 1.00 0.00 N ATOM 346 CD2 HIS A 615 2.019 -2.016 1.883 1.00 0.00 C ATOM 347 CE1 HIS A 615 3.637 -3.414 1.561 1.00 0.00 C ATOM 348 NE2 HIS A 615 3.393 -2.199 2.014 1.00 0.00 N ATOM 0 H HIS A 615 -2.396 -3.802 0.820 1.00 0.00 H new ATOM 0 HA HIS A 615 -0.469 -4.494 2.808 1.00 0.00 H new ATOM 0 HB2 HIS A 615 0.012 -4.334 0.383 1.00 0.00 H new ATOM 0 HB3 HIS A 615 -0.360 -2.622 0.408 1.00 0.00 H new ATOM 0 HD1 HIS A 615 2.439 -4.952 0.758 1.00 0.00 H new ATOM 0 HD2 HIS A 615 1.477 -1.125 2.163 1.00 0.00 H new ATOM 0 HE1 HIS A 615 4.617 -3.867 1.527 1.00 0.00 H new ATOM 356 N ILE A 616 -1.459 -1.341 2.645 1.00 0.00 N ATOM 357 CA ILE A 616 -1.510 -0.091 3.396 1.00 0.00 C ATOM 358 C ILE A 616 -2.368 -0.235 4.649 1.00 0.00 C ATOM 359 O ILE A 616 -2.132 0.435 5.654 1.00 0.00 O ATOM 360 CB ILE A 616 -2.064 1.060 2.534 1.00 0.00 C ATOM 361 CG1 ILE A 616 -1.294 1.157 1.216 1.00 0.00 C ATOM 362 CG2 ILE A 616 -1.990 2.377 3.293 1.00 0.00 C ATOM 363 CD1 ILE A 616 -2.093 1.782 0.094 1.00 0.00 C ATOM 0 H ILE A 616 -1.943 -1.314 1.748 1.00 0.00 H new ATOM 0 HA ILE A 616 -0.486 0.145 3.688 1.00 0.00 H new ATOM 0 HB ILE A 616 -3.110 0.851 2.309 1.00 0.00 H new ATOM 0 HG12 ILE A 616 -0.388 1.742 1.376 1.00 0.00 H new ATOM 0 HG13 ILE A 616 -0.979 0.158 0.914 1.00 0.00 H new ATOM 0 HG21 ILE A 616 -2.385 3.179 2.670 1.00 0.00 H new ATOM 0 HG22 ILE A 616 -2.579 2.304 4.207 1.00 0.00 H new ATOM 0 HG23 ILE A 616 -0.952 2.593 3.547 1.00 0.00 H new ATOM 0 HD11 ILE A 616 -1.484 1.818 -0.810 1.00 0.00 H new ATOM 0 HD12 ILE A 616 -2.986 1.185 -0.093 1.00 0.00 H new ATOM 0 HD13 ILE A 616 -2.386 2.794 0.375 1.00 0.00 H new ATOM 375 N LYS A 617 -3.365 -1.112 4.582 1.00 0.00 N ATOM 376 CA LYS A 617 -4.257 -1.341 5.713 1.00 0.00 C ATOM 377 C LYS A 617 -3.476 -1.810 6.937 1.00 0.00 C ATOM 378 O LYS A 617 -3.589 -1.231 8.018 1.00 0.00 O ATOM 379 CB LYS A 617 -5.325 -2.373 5.346 1.00 0.00 C ATOM 380 CG LYS A 617 -6.649 -1.754 4.922 1.00 0.00 C ATOM 381 CD LYS A 617 -7.790 -2.203 5.822 1.00 0.00 C ATOM 382 CE LYS A 617 -9.105 -1.555 5.419 1.00 0.00 C ATOM 383 NZ LYS A 617 -9.963 -2.482 4.630 1.00 0.00 N ATOM 0 H LYS A 617 -3.575 -1.675 3.758 1.00 0.00 H new ATOM 0 HA LYS A 617 -4.744 -0.397 5.957 1.00 0.00 H new ATOM 0 HB2 LYS A 617 -4.950 -2.999 4.536 1.00 0.00 H new ATOM 0 HB3 LYS A 617 -5.496 -3.026 6.201 1.00 0.00 H new ATOM 0 HG2 LYS A 617 -6.569 -0.667 4.950 1.00 0.00 H new ATOM 0 HG3 LYS A 617 -6.867 -2.031 3.891 1.00 0.00 H new ATOM 0 HD2 LYS A 617 -7.888 -3.288 5.774 1.00 0.00 H new ATOM 0 HD3 LYS A 617 -7.560 -1.949 6.857 1.00 0.00 H new ATOM 0 HE2 LYS A 617 -9.641 -1.236 6.313 1.00 0.00 H new ATOM 0 HE3 LYS A 617 -8.903 -0.659 4.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 617 -10.850 -2.002 4.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 617 -9.462 -2.767 3.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 617 -10.177 -3.326 5.199 1.00 0.00 H new ATOM 397 N THR A 618 -2.683 -2.862 6.760 1.00 0.00 N ATOM 398 CA THR A 618 -1.883 -3.409 7.849 1.00 0.00 C ATOM 399 C THR A 618 -0.828 -2.407 8.309 1.00 0.00 C ATOM 400 O THR A 618 -0.403 -2.427 9.464 1.00 0.00 O ATOM 401 CB THR A 618 -1.209 -4.710 7.412 1.00 0.00 C ATOM 402 OG1 THR A 618 -0.393 -5.225 8.449 1.00 0.00 O ATOM 403 CG2 THR A 618 -0.343 -4.551 6.181 1.00 0.00 C ATOM 0 H THR A 618 -2.578 -3.353 5.872 1.00 0.00 H new ATOM 0 HA THR A 618 -2.550 -3.616 8.686 1.00 0.00 H new ATOM 0 HB THR A 618 -2.025 -5.393 7.176 1.00 0.00 H new ATOM 0 HG1 THR A 618 0.028 -6.058 8.151 1.00 0.00 H new ATOM 0 HG21 THR A 618 0.105 -5.511 5.925 1.00 0.00 H new ATOM 0 HG22 THR A 618 -0.954 -4.203 5.349 1.00 0.00 H new ATOM 0 HG23 THR A 618 0.445 -3.825 6.382 1.00 0.00 H new ATOM 411 N HIS A 619 -0.409 -1.533 7.399 1.00 0.00 N ATOM 412 CA HIS A 619 0.597 -0.524 7.713 1.00 0.00 C ATOM 413 C HIS A 619 0.153 0.340 8.890 1.00 0.00 C ATOM 414 O HIS A 619 0.968 0.739 9.722 1.00 0.00 O ATOM 415 CB HIS A 619 0.865 0.356 6.490 1.00 0.00 C ATOM 416 CG HIS A 619 2.174 0.074 5.821 1.00 0.00 C ATOM 417 ND1 HIS A 619 3.292 -0.386 6.482 1.00 0.00 N ATOM 418 CD2 HIS A 619 2.533 0.195 4.518 1.00 0.00 C ATOM 419 CE1 HIS A 619 4.274 -0.526 5.580 1.00 0.00 C ATOM 420 NE2 HIS A 619 3.864 -0.187 4.373 1.00 0.00 N ATOM 0 H HIS A 619 -0.750 -1.503 6.438 1.00 0.00 H new ATOM 0 HA HIS A 619 1.517 -1.038 7.991 1.00 0.00 H new ATOM 0 HB2 HIS A 619 0.060 0.215 5.768 1.00 0.00 H new ATOM 0 HB3 HIS A 619 0.840 1.402 6.794 1.00 0.00 H new ATOM 0 HD1 HIS A 619 3.360 -0.585 7.480 1.00 0.00 H new ATOM 0 HD2 HIS A 619 1.889 0.534 3.720 1.00 0.00 H new ATOM 0 HE1 HIS A 619 5.271 -0.871 5.811 1.00 0.00 H new ATOM 428 N GLN A 620 -1.143 0.626 8.952 1.00 0.00 N ATOM 429 CA GLN A 620 -1.695 1.443 10.026 1.00 0.00 C ATOM 430 C GLN A 620 -2.277 0.569 11.133 1.00 0.00 C ATOM 431 O GLN A 620 -2.627 -0.589 10.904 1.00 0.00 O ATOM 432 CB GLN A 620 -2.774 2.379 9.479 1.00 0.00 C ATOM 433 CG GLN A 620 -2.228 3.699 8.960 1.00 0.00 C ATOM 434 CD GLN A 620 -1.754 4.612 10.074 1.00 0.00 C ATOM 435 OE1 GLN A 620 -0.562 4.895 10.195 1.00 0.00 O ATOM 436 NE2 GLN A 620 -2.688 5.078 10.895 1.00 0.00 N ATOM 0 H GLN A 620 -1.831 0.304 8.271 1.00 0.00 H new ATOM 0 HA GLN A 620 -0.885 2.039 10.447 1.00 0.00 H new ATOM 0 HB2 GLN A 620 -3.307 1.874 8.673 1.00 0.00 H new ATOM 0 HB3 GLN A 620 -3.501 2.580 10.265 1.00 0.00 H new ATOM 0 HG2 GLN A 620 -1.400 3.503 8.279 1.00 0.00 H new ATOM 0 HG3 GLN A 620 -3.002 4.206 8.384 1.00 0.00 H new ATOM 0 HE21 GLN A 620 -3.664 4.817 10.757 1.00 0.00 H new ATOM 0 HE22 GLN A 620 -2.429 5.697 11.663 1.00 0.00 H new ATOM 445 N ASN A 621 -2.377 1.132 12.332 1.00 0.00 N ATOM 446 CA ASN A 621 -2.917 0.406 13.475 1.00 0.00 C ATOM 447 C ASN A 621 -3.798 1.313 14.329 1.00 0.00 C ATOM 448 O ASN A 621 -3.629 2.532 14.333 1.00 0.00 O ATOM 449 CB ASN A 621 -1.781 -0.167 14.325 1.00 0.00 C ATOM 450 CG ASN A 621 -0.795 0.896 14.764 1.00 0.00 C ATOM 451 OD1 ASN A 621 -0.099 1.492 13.942 1.00 0.00 O ATOM 452 ND2 ASN A 621 -0.729 1.140 16.068 1.00 0.00 N ATOM 0 H ASN A 621 -2.091 2.089 12.537 1.00 0.00 H new ATOM 0 HA ASN A 621 -3.528 -0.414 13.097 1.00 0.00 H new ATOM 0 HB2 ASN A 621 -2.200 -0.655 15.205 1.00 0.00 H new ATOM 0 HB3 ASN A 621 -1.255 -0.933 13.755 1.00 0.00 H new ATOM 0 HD21 ASN A 621 -0.083 1.845 16.423 1.00 0.00 H new ATOM 0 HD22 ASN A 621 -1.324 0.622 16.714 1.00 0.00 H new ATOM 459 N LYS A 622 -4.737 0.710 15.050 1.00 0.00 N ATOM 460 CA LYS A 622 -5.645 1.464 15.907 1.00 0.00 C ATOM 461 C LYS A 622 -5.070 1.611 17.312 1.00 0.00 C ATOM 462 O LYS A 622 -5.006 0.644 18.072 1.00 0.00 O ATOM 463 CB LYS A 622 -7.010 0.776 15.971 1.00 0.00 C ATOM 464 CG LYS A 622 -8.158 1.728 16.265 1.00 0.00 C ATOM 465 CD LYS A 622 -8.461 1.791 17.754 1.00 0.00 C ATOM 466 CE LYS A 622 -9.932 2.072 18.011 1.00 0.00 C ATOM 467 NZ LYS A 622 -10.186 2.454 19.428 1.00 0.00 N ATOM 0 H LYS A 622 -4.889 -0.299 15.058 1.00 0.00 H new ATOM 0 HA LYS A 622 -5.768 2.458 15.478 1.00 0.00 H new ATOM 0 HB2 LYS A 622 -7.199 0.274 15.022 1.00 0.00 H new ATOM 0 HB3 LYS A 622 -6.983 0.004 16.740 1.00 0.00 H new ATOM 0 HG2 LYS A 622 -7.908 2.725 15.901 1.00 0.00 H new ATOM 0 HG3 LYS A 622 -9.048 1.405 15.725 1.00 0.00 H new ATOM 0 HD2 LYS A 622 -8.182 0.848 18.223 1.00 0.00 H new ATOM 0 HD3 LYS A 622 -7.854 2.569 18.217 1.00 0.00 H new ATOM 0 HE2 LYS A 622 -10.269 2.873 17.353 1.00 0.00 H new ATOM 0 HE3 LYS A 622 -10.519 1.188 17.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 622 -11.201 2.637 19.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 622 -9.889 1.679 20.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 622 -9.646 3.312 19.658 1.00 0.00 H new ATOM 481 N LYS A 623 -4.653 2.826 17.652 1.00 0.00 N ATOM 482 CA LYS A 623 -4.083 3.100 18.966 1.00 0.00 C ATOM 483 C LYS A 623 -4.950 4.088 19.740 1.00 0.00 C ATOM 484 O LYS A 623 -5.807 4.742 19.109 1.00 0.00 O ATOM 485 CB LYS A 623 -2.663 3.651 18.825 1.00 0.00 C ATOM 486 CG LYS A 623 -1.770 3.347 20.017 1.00 0.00 C ATOM 487 CD LYS A 623 -0.303 3.316 19.622 1.00 0.00 C ATOM 488 CE LYS A 623 0.603 3.321 20.842 1.00 0.00 C ATOM 489 NZ LYS A 623 1.806 2.466 20.644 1.00 0.00 N ATOM 490 OXT LYS A 623 -4.765 4.199 20.970 1.00 0.00 O ATOM 0 H LYS A 623 -4.699 3.637 17.035 1.00 0.00 H new ATOM 0 HA LYS A 623 -4.048 2.163 19.521 1.00 0.00 H new ATOM 0 HB2 LYS A 623 -2.209 3.235 17.926 1.00 0.00 H new ATOM 0 HB3 LYS A 623 -2.714 4.731 18.686 1.00 0.00 H new ATOM 0 HG2 LYS A 623 -1.924 4.101 20.789 1.00 0.00 H new ATOM 0 HG3 LYS A 623 -2.052 2.386 20.448 1.00 0.00 H new ATOM 0 HD2 LYS A 623 -0.105 2.426 19.024 1.00 0.00 H new ATOM 0 HD3 LYS A 623 -0.076 4.178 18.995 1.00 0.00 H new ATOM 0 HE2 LYS A 623 0.915 4.343 21.058 1.00 0.00 H new ATOM 0 HE3 LYS A 623 0.046 2.968 21.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 623 2.398 2.496 21.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 623 1.509 1.486 20.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 623 2.352 2.818 19.832 1.00 0.00 H new TER 504 LYS A 623 HETATM 505 ZN ZN A 100 3.709 -0.245 2.372 1.00 0.00 ZN