USER MOD reduce.3.24.130724 H: found=0, std=0, add=255, rem=0, adj=7 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+ 155:sc= -0.0556 (180deg=-0.329) USER MOD Single : A 596 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0525) 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 180:sc= 0 USER MOD Single : A 611 HIS : no HD1:sc= 0 X(o=0,f=-0.083) USER MOD Single : A 613 SER OG : rot 85:sc= 0.143 USER MOD Single : A 614 LYS NZ :NH3+ 167:sc= -0.254 (180deg=-0.67) USER MOD Single : A 617 LYS NZ :NH3+ -155:sc= -0.0644 (180deg=-0.377) USER MOD Single : A 618 THR OG1 : rot 180:sc= 0 USER MOD Single : A 620 GLN : amide:sc= -0.0084 X(o=-0.0084,f=0) USER MOD Single : A 621 ASN : amide:sc= -0.0323 X(o=-0.032,f=-0.042) 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 -1.454 7.160 -10.928 1.00 0.00 N ATOM 2 CA LYS A 595 -0.184 6.388 -10.932 1.00 0.00 C ATOM 3 C LYS A 595 0.575 6.568 -9.621 1.00 0.00 C ATOM 4 O LYS A 595 0.028 7.068 -8.639 1.00 0.00 O ATOM 5 CB LYS A 595 0.671 6.864 -12.110 1.00 0.00 C ATOM 6 CG LYS A 595 1.280 5.729 -12.917 1.00 0.00 C ATOM 7 CD LYS A 595 2.281 6.244 -13.939 1.00 0.00 C ATOM 8 CE LYS A 595 2.110 5.555 -15.283 1.00 0.00 C ATOM 9 NZ LYS A 595 0.803 5.888 -15.915 1.00 0.00 N ATOM 0 HA LYS A 595 -0.409 5.327 -11.036 1.00 0.00 H new ATOM 0 HB2 LYS A 595 0.057 7.479 -12.769 1.00 0.00 H new ATOM 0 HB3 LYS A 595 1.471 7.501 -11.733 1.00 0.00 H new ATOM 0 HG2 LYS A 595 1.774 5.028 -12.244 1.00 0.00 H new ATOM 0 HG3 LYS A 595 0.489 5.179 -13.427 1.00 0.00 H new ATOM 0 HD2 LYS A 595 2.156 7.320 -14.062 1.00 0.00 H new ATOM 0 HD3 LYS A 595 3.294 6.081 -13.572 1.00 0.00 H new ATOM 0 HE2 LYS A 595 2.921 5.851 -15.948 1.00 0.00 H new ATOM 0 HE3 LYS A 595 2.184 4.476 -15.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 595 0.878 5.777 -16.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 595 0.068 5.249 -15.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 595 0.549 6.871 -15.690 1.00 0.00 H new ATOM 25 N LYS A 596 1.839 6.157 -9.614 1.00 0.00 N ATOM 26 CA LYS A 596 2.674 6.272 -8.423 1.00 0.00 C ATOM 27 C LYS A 596 2.095 5.454 -7.272 1.00 0.00 C ATOM 28 O LYS A 596 1.944 5.952 -6.156 1.00 0.00 O ATOM 29 CB LYS A 596 2.809 7.740 -8.010 1.00 0.00 C ATOM 30 CG LYS A 596 4.205 8.113 -7.537 1.00 0.00 C ATOM 31 CD LYS A 596 4.157 9.054 -6.344 1.00 0.00 C ATOM 32 CE LYS A 596 5.549 9.344 -5.807 1.00 0.00 C ATOM 33 NZ LYS A 596 6.379 10.096 -6.789 1.00 0.00 N ATOM 0 H LYS A 596 2.308 5.741 -10.419 1.00 0.00 H new ATOM 0 HA LYS A 596 3.662 5.878 -8.661 1.00 0.00 H new ATOM 0 HB2 LYS A 596 2.540 8.373 -8.856 1.00 0.00 H new ATOM 0 HB3 LYS A 596 2.096 7.952 -7.213 1.00 0.00 H new ATOM 0 HG2 LYS A 596 4.752 7.210 -7.267 1.00 0.00 H new ATOM 0 HG3 LYS A 596 4.752 8.586 -8.353 1.00 0.00 H new ATOM 0 HD2 LYS A 596 3.676 9.988 -6.635 1.00 0.00 H new ATOM 0 HD3 LYS A 596 3.546 8.613 -5.556 1.00 0.00 H new ATOM 0 HE2 LYS A 596 5.469 9.918 -4.884 1.00 0.00 H new ATOM 0 HE3 LYS A 596 6.044 8.406 -5.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 596 7.276 10.377 -6.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 596 6.576 9.491 -7.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 596 5.866 10.946 -7.099 1.00 0.00 H new ATOM 47 N PHE A 597 1.771 4.196 -7.552 1.00 0.00 N ATOM 48 CA PHE A 597 1.209 3.308 -6.541 1.00 0.00 C ATOM 49 C PHE A 597 2.304 2.752 -5.636 1.00 0.00 C ATOM 50 O PHE A 597 2.879 1.701 -5.915 1.00 0.00 O ATOM 51 CB PHE A 597 0.449 2.159 -7.207 1.00 0.00 C ATOM 52 CG PHE A 597 -0.850 2.580 -7.832 1.00 0.00 C ATOM 53 CD1 PHE A 597 -0.879 3.559 -8.813 1.00 0.00 C ATOM 54 CD2 PHE A 597 -2.044 1.996 -7.439 1.00 0.00 C ATOM 55 CE1 PHE A 597 -2.073 3.947 -9.390 1.00 0.00 C ATOM 56 CE2 PHE A 597 -3.241 2.380 -8.013 1.00 0.00 C ATOM 57 CZ PHE A 597 -3.256 3.356 -8.989 1.00 0.00 C ATOM 0 H PHE A 597 1.888 3.768 -8.471 1.00 0.00 H new ATOM 0 HA PHE A 597 0.516 3.886 -5.930 1.00 0.00 H new ATOM 0 HB2 PHE A 597 1.083 1.711 -7.972 1.00 0.00 H new ATOM 0 HB3 PHE A 597 0.252 1.386 -6.464 1.00 0.00 H new ATOM 0 HD1 PHE A 597 0.043 4.024 -9.130 1.00 0.00 H new ATOM 0 HD2 PHE A 597 -2.039 1.232 -6.676 1.00 0.00 H new ATOM 0 HE1 PHE A 597 -2.082 4.711 -10.153 1.00 0.00 H new ATOM 0 HE2 PHE A 597 -4.164 1.917 -7.698 1.00 0.00 H new ATOM 0 HZ PHE A 597 -4.191 3.657 -9.438 1.00 0.00 H new ATOM 67 N ALA A 598 2.588 3.466 -4.551 1.00 0.00 N ATOM 68 CA ALA A 598 3.614 3.044 -3.606 1.00 0.00 C ATOM 69 C ALA A 598 3.096 3.091 -2.173 1.00 0.00 C ATOM 70 O ALA A 598 1.948 3.463 -1.929 1.00 0.00 O ATOM 71 CB ALA A 598 4.852 3.916 -3.750 1.00 0.00 C ATOM 0 H ALA A 598 2.122 4.339 -4.305 1.00 0.00 H new ATOM 0 HA ALA A 598 3.880 2.012 -3.833 1.00 0.00 H new ATOM 0 HB1 ALA A 598 5.611 3.591 -3.039 1.00 0.00 H new ATOM 0 HB2 ALA A 598 5.243 3.828 -4.764 1.00 0.00 H new ATOM 0 HB3 ALA A 598 4.590 4.955 -3.551 1.00 0.00 H new ATOM 77 N CYS A 599 3.949 2.709 -1.228 1.00 0.00 N ATOM 78 CA CYS A 599 3.578 2.707 0.182 1.00 0.00 C ATOM 79 C CYS A 599 4.358 3.770 0.955 1.00 0.00 C ATOM 80 O CYS A 599 5.551 3.966 0.723 1.00 0.00 O ATOM 81 CB CYS A 599 3.833 1.329 0.794 1.00 0.00 C ATOM 82 SG CYS A 599 2.415 0.644 1.679 1.00 0.00 S ATOM 0 H CYS A 599 4.902 2.397 -1.413 1.00 0.00 H new ATOM 0 HA CYS A 599 2.515 2.940 0.252 1.00 0.00 H new ATOM 0 HB2 CYS A 599 4.122 0.639 0.001 1.00 0.00 H new ATOM 0 HB3 CYS A 599 4.677 1.398 1.480 1.00 0.00 H new ATOM 87 N PRO A 600 3.693 4.471 1.890 1.00 0.00 N ATOM 88 CA PRO A 600 4.329 5.511 2.695 1.00 0.00 C ATOM 89 C PRO A 600 5.071 4.941 3.901 1.00 0.00 C ATOM 90 O PRO A 600 5.996 5.562 4.423 1.00 0.00 O ATOM 91 CB PRO A 600 3.141 6.354 3.149 1.00 0.00 C ATOM 92 CG PRO A 600 2.019 5.380 3.270 1.00 0.00 C ATOM 93 CD PRO A 600 2.267 4.307 2.237 1.00 0.00 C ATOM 0 HA PRO A 600 5.085 6.064 2.138 1.00 0.00 H new ATOM 0 HB2 PRO A 600 3.344 6.847 4.100 1.00 0.00 H new ATOM 0 HB3 PRO A 600 2.911 7.137 2.427 1.00 0.00 H new ATOM 0 HG2 PRO A 600 1.983 4.952 4.272 1.00 0.00 H new ATOM 0 HG3 PRO A 600 1.060 5.870 3.098 1.00 0.00 H new ATOM 0 HD2 PRO A 600 2.065 3.313 2.637 1.00 0.00 H new ATOM 0 HD3 PRO A 600 1.626 4.436 1.365 1.00 0.00 H new ATOM 101 N GLU A 601 4.656 3.756 4.340 1.00 0.00 N ATOM 102 CA GLU A 601 5.277 3.103 5.487 1.00 0.00 C ATOM 103 C GLU A 601 6.527 2.331 5.074 1.00 0.00 C ATOM 104 O GLU A 601 7.448 2.154 5.871 1.00 0.00 O ATOM 105 CB GLU A 601 4.281 2.160 6.161 1.00 0.00 C ATOM 106 CG GLU A 601 3.337 2.859 7.126 1.00 0.00 C ATOM 107 CD GLU A 601 3.798 2.759 8.567 1.00 0.00 C ATOM 108 OE1 GLU A 601 4.499 1.781 8.900 1.00 0.00 O ATOM 109 OE2 GLU A 601 3.459 3.661 9.363 1.00 0.00 O ATOM 0 H GLU A 601 3.892 3.229 3.918 1.00 0.00 H new ATOM 0 HA GLU A 601 5.574 3.878 6.194 1.00 0.00 H new ATOM 0 HB2 GLU A 601 3.694 1.656 5.393 1.00 0.00 H new ATOM 0 HB3 GLU A 601 4.831 1.388 6.699 1.00 0.00 H new ATOM 0 HG2 GLU A 601 3.251 3.909 6.848 1.00 0.00 H new ATOM 0 HG3 GLU A 601 2.342 2.423 7.035 1.00 0.00 H new ATOM 116 N CYS A 602 6.557 1.874 3.825 1.00 0.00 N ATOM 117 CA CYS A 602 7.699 1.124 3.316 1.00 0.00 C ATOM 118 C CYS A 602 8.136 1.667 1.960 1.00 0.00 C ATOM 119 O CYS A 602 7.468 2.523 1.380 1.00 0.00 O ATOM 120 CB CYS A 602 7.359 -0.365 3.206 1.00 0.00 C ATOM 121 SG CYS A 602 6.084 -0.753 1.986 1.00 0.00 S ATOM 0 H CYS A 602 5.805 2.010 3.149 1.00 0.00 H new ATOM 0 HA CYS A 602 8.524 1.241 4.019 1.00 0.00 H new ATOM 0 HB2 CYS A 602 8.266 -0.914 2.953 1.00 0.00 H new ATOM 0 HB3 CYS A 602 7.031 -0.723 4.182 1.00 0.00 H new ATOM 126 N PRO A 603 9.270 1.179 1.437 1.00 0.00 N ATOM 127 CA PRO A 603 9.800 1.616 0.158 1.00 0.00 C ATOM 128 C PRO A 603 9.284 0.782 -1.013 1.00 0.00 C ATOM 129 O PRO A 603 9.532 1.110 -2.174 1.00 0.00 O ATOM 130 CB PRO A 603 11.305 1.427 0.338 1.00 0.00 C ATOM 131 CG PRO A 603 11.458 0.327 1.348 1.00 0.00 C ATOM 132 CD PRO A 603 10.132 0.164 2.057 1.00 0.00 C ATOM 0 HA PRO A 603 9.503 2.636 -0.086 1.00 0.00 H new ATOM 0 HB2 PRO A 603 11.782 1.161 -0.605 1.00 0.00 H new ATOM 0 HB3 PRO A 603 11.776 2.346 0.686 1.00 0.00 H new ATOM 0 HG2 PRO A 603 11.747 -0.603 0.859 1.00 0.00 H new ATOM 0 HG3 PRO A 603 12.246 0.570 2.061 1.00 0.00 H new ATOM 0 HD2 PRO A 603 9.728 -0.839 1.922 1.00 0.00 H new ATOM 0 HD3 PRO A 603 10.231 0.326 3.130 1.00 0.00 H new ATOM 140 N LYS A 604 8.566 -0.295 -0.706 1.00 0.00 N ATOM 141 CA LYS A 604 8.019 -1.165 -1.740 1.00 0.00 C ATOM 142 C LYS A 604 7.039 -0.402 -2.626 1.00 0.00 C ATOM 143 O LYS A 604 6.572 0.678 -2.264 1.00 0.00 O ATOM 144 CB LYS A 604 7.320 -2.370 -1.108 1.00 0.00 C ATOM 145 CG LYS A 604 8.281 -3.421 -0.575 1.00 0.00 C ATOM 146 CD LYS A 604 8.410 -3.344 0.938 1.00 0.00 C ATOM 147 CE LYS A 604 9.555 -4.207 1.443 1.00 0.00 C ATOM 148 NZ LYS A 604 9.146 -5.628 1.612 1.00 0.00 N ATOM 0 H LYS A 604 8.350 -0.585 0.248 1.00 0.00 H new ATOM 0 HA LYS A 604 8.845 -1.518 -2.358 1.00 0.00 H new ATOM 0 HB2 LYS A 604 6.684 -2.024 -0.293 1.00 0.00 H new ATOM 0 HB3 LYS A 604 6.666 -2.830 -1.849 1.00 0.00 H new ATOM 0 HG2 LYS A 604 7.932 -4.413 -0.861 1.00 0.00 H new ATOM 0 HG3 LYS A 604 9.261 -3.284 -1.032 1.00 0.00 H new ATOM 0 HD2 LYS A 604 8.573 -2.309 1.238 1.00 0.00 H new ATOM 0 HD3 LYS A 604 7.478 -3.667 1.401 1.00 0.00 H new ATOM 0 HE2 LYS A 604 10.389 -4.150 0.743 1.00 0.00 H new ATOM 0 HE3 LYS A 604 9.911 -3.816 2.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 604 9.955 -6.183 1.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 604 8.367 -5.686 2.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 604 8.830 -6.009 0.698 1.00 0.00 H new ATOM 162 N ARG A 605 6.732 -0.969 -3.788 1.00 0.00 N ATOM 163 CA ARG A 605 5.808 -0.339 -4.724 1.00 0.00 C ATOM 164 C ARG A 605 4.908 -1.379 -5.384 1.00 0.00 C ATOM 165 O ARG A 605 5.275 -2.548 -5.501 1.00 0.00 O ATOM 166 CB ARG A 605 6.581 0.436 -5.793 1.00 0.00 C ATOM 167 CG ARG A 605 7.431 1.564 -5.230 1.00 0.00 C ATOM 168 CD ARG A 605 7.796 2.577 -6.304 1.00 0.00 C ATOM 169 NE ARG A 605 7.563 3.950 -5.862 1.00 0.00 N ATOM 170 CZ ARG A 605 7.605 5.007 -6.670 1.00 0.00 C ATOM 171 NH1 ARG A 605 7.871 4.853 -7.962 1.00 0.00 N ATOM 172 NH2 ARG A 605 7.379 6.221 -6.187 1.00 0.00 N ATOM 0 H ARG A 605 7.109 -1.863 -4.104 1.00 0.00 H new ATOM 0 HA ARG A 605 5.181 0.355 -4.165 1.00 0.00 H new ATOM 0 HB2 ARG A 605 7.224 -0.255 -6.338 1.00 0.00 H new ATOM 0 HB3 ARG A 605 5.874 0.849 -6.513 1.00 0.00 H new ATOM 0 HG2 ARG A 605 6.889 2.063 -4.427 1.00 0.00 H new ATOM 0 HG3 ARG A 605 8.341 1.152 -4.793 1.00 0.00 H new ATOM 0 HD2 ARG A 605 8.845 2.456 -6.575 1.00 0.00 H new ATOM 0 HD3 ARG A 605 7.210 2.381 -7.202 1.00 0.00 H new ATOM 0 HE ARG A 605 7.356 4.108 -4.876 1.00 0.00 H new ATOM 0 HH11 ARG A 605 8.044 3.921 -8.340 1.00 0.00 H new ATOM 0 HH12 ARG A 605 7.902 5.666 -8.577 1.00 0.00 H new ATOM 0 HH21 ARG A 605 7.173 6.345 -5.196 1.00 0.00 H new ATOM 0 HH22 ARG A 605 7.411 7.031 -6.807 1.00 0.00 H new ATOM 186 N PHE A 606 3.728 -0.945 -5.814 1.00 0.00 N ATOM 187 CA PHE A 606 2.774 -1.838 -6.463 1.00 0.00 C ATOM 188 C PHE A 606 2.214 -1.209 -7.734 1.00 0.00 C ATOM 189 O PHE A 606 2.529 -0.065 -8.063 1.00 0.00 O ATOM 190 CB PHE A 606 1.630 -2.179 -5.506 1.00 0.00 C ATOM 191 CG PHE A 606 2.073 -2.923 -4.279 1.00 0.00 C ATOM 192 CD1 PHE A 606 2.913 -2.324 -3.355 1.00 0.00 C ATOM 193 CD2 PHE A 606 1.647 -4.221 -4.049 1.00 0.00 C ATOM 194 CE1 PHE A 606 3.321 -3.006 -2.224 1.00 0.00 C ATOM 195 CE2 PHE A 606 2.051 -4.909 -2.921 1.00 0.00 C ATOM 196 CZ PHE A 606 2.889 -4.300 -2.007 1.00 0.00 C ATOM 0 H PHE A 606 3.409 0.020 -5.725 1.00 0.00 H new ATOM 0 HA PHE A 606 3.301 -2.753 -6.733 1.00 0.00 H new ATOM 0 HB2 PHE A 606 1.135 -1.257 -5.202 1.00 0.00 H new ATOM 0 HB3 PHE A 606 0.890 -2.778 -6.037 1.00 0.00 H new ATOM 0 HD1 PHE A 606 3.253 -1.312 -3.520 1.00 0.00 H new ATOM 0 HD2 PHE A 606 0.991 -4.701 -4.760 1.00 0.00 H new ATOM 0 HE1 PHE A 606 3.976 -2.528 -1.511 1.00 0.00 H new ATOM 0 HE2 PHE A 606 1.712 -5.921 -2.754 1.00 0.00 H new ATOM 0 HZ PHE A 606 3.206 -4.835 -1.124 1.00 0.00 H new ATOM 206 N MET A 607 1.381 -1.963 -8.441 1.00 0.00 N ATOM 207 CA MET A 607 0.772 -1.482 -9.675 1.00 0.00 C ATOM 208 C MET A 607 -0.728 -1.760 -9.683 1.00 0.00 C ATOM 209 O MET A 607 -1.331 -1.942 -10.741 1.00 0.00 O ATOM 210 CB MET A 607 1.432 -2.142 -10.887 1.00 0.00 C ATOM 211 CG MET A 607 1.308 -3.658 -10.896 1.00 0.00 C ATOM 212 SD MET A 607 0.338 -4.272 -12.288 1.00 0.00 S ATOM 213 CE MET A 607 1.638 -4.758 -13.419 1.00 0.00 C ATOM 0 H MET A 607 1.111 -2.912 -8.180 1.00 0.00 H new ATOM 0 HA MET A 607 0.925 -0.404 -9.731 1.00 0.00 H new ATOM 0 HB2 MET A 607 0.983 -1.743 -11.797 1.00 0.00 H new ATOM 0 HB3 MET A 607 2.488 -1.872 -10.908 1.00 0.00 H new ATOM 0 HG2 MET A 607 2.304 -4.099 -10.930 1.00 0.00 H new ATOM 0 HG3 MET A 607 0.846 -3.986 -9.965 1.00 0.00 H new ATOM 0 HE1 MET A 607 1.196 -5.159 -14.331 1.00 0.00 H new ATOM 0 HE2 MET A 607 2.250 -3.890 -13.664 1.00 0.00 H new ATOM 0 HE3 MET A 607 2.260 -5.521 -12.952 1.00 0.00 H new ATOM 223 N ARG A 608 -1.325 -1.792 -8.495 1.00 0.00 N ATOM 224 CA ARG A 608 -2.754 -2.049 -8.364 1.00 0.00 C ATOM 225 C ARG A 608 -3.212 -1.842 -6.923 1.00 0.00 C ATOM 226 O ARG A 608 -2.727 -2.505 -6.006 1.00 0.00 O ATOM 227 CB ARG A 608 -3.082 -3.473 -8.820 1.00 0.00 C ATOM 228 CG ARG A 608 -3.856 -3.531 -10.126 1.00 0.00 C ATOM 229 CD ARG A 608 -4.194 -4.962 -10.510 1.00 0.00 C ATOM 230 NE ARG A 608 -4.150 -5.166 -11.956 1.00 0.00 N ATOM 231 CZ ARG A 608 -4.570 -6.274 -12.563 1.00 0.00 C ATOM 232 NH1 ARG A 608 -5.066 -7.280 -11.853 1.00 0.00 N ATOM 233 NH2 ARG A 608 -4.494 -6.376 -13.883 1.00 0.00 N ATOM 0 H ARG A 608 -0.841 -1.643 -7.610 1.00 0.00 H new ATOM 0 HA ARG A 608 -3.287 -1.342 -9.000 1.00 0.00 H new ATOM 0 HB2 ARG A 608 -2.153 -4.032 -8.933 1.00 0.00 H new ATOM 0 HB3 ARG A 608 -3.661 -3.970 -8.042 1.00 0.00 H new ATOM 0 HG2 ARG A 608 -4.775 -2.952 -10.032 1.00 0.00 H new ATOM 0 HG3 ARG A 608 -3.268 -3.069 -10.919 1.00 0.00 H new ATOM 0 HD2 ARG A 608 -3.493 -5.642 -10.026 1.00 0.00 H new ATOM 0 HD3 ARG A 608 -5.188 -5.212 -10.139 1.00 0.00 H new ATOM 0 HE ARG A 608 -3.775 -4.415 -12.535 1.00 0.00 H new ATOM 0 HH11 ARG A 608 -5.127 -7.206 -10.837 1.00 0.00 H new ATOM 0 HH12 ARG A 608 -5.386 -8.127 -12.323 1.00 0.00 H new ATOM 0 HH21 ARG A 608 -4.114 -5.606 -14.433 1.00 0.00 H new ATOM 0 HH22 ARG A 608 -4.816 -7.225 -14.348 1.00 0.00 H new ATOM 247 N SER A 609 -4.148 -0.918 -6.731 1.00 0.00 N ATOM 248 CA SER A 609 -4.672 -0.623 -5.402 1.00 0.00 C ATOM 249 C SER A 609 -5.376 -1.839 -4.805 1.00 0.00 C ATOM 250 O SER A 609 -5.542 -1.934 -3.588 1.00 0.00 O ATOM 251 CB SER A 609 -5.640 0.559 -5.466 1.00 0.00 C ATOM 252 OG SER A 609 -5.821 1.140 -4.186 1.00 0.00 O ATOM 0 H SER A 609 -4.559 -0.360 -7.479 1.00 0.00 H new ATOM 0 HA SER A 609 -3.831 -0.365 -4.759 1.00 0.00 H new ATOM 0 HB2 SER A 609 -5.258 1.309 -6.158 1.00 0.00 H new ATOM 0 HB3 SER A 609 -6.601 0.225 -5.856 1.00 0.00 H new ATOM 0 HG SER A 609 -6.443 1.894 -4.254 1.00 0.00 H new ATOM 258 N ASP A 610 -5.791 -2.766 -5.664 1.00 0.00 N ATOM 259 CA ASP A 610 -6.480 -3.972 -5.214 1.00 0.00 C ATOM 260 C ASP A 610 -5.642 -4.735 -4.192 1.00 0.00 C ATOM 261 O ASP A 610 -6.143 -5.138 -3.142 1.00 0.00 O ATOM 262 CB ASP A 610 -6.797 -4.877 -6.406 1.00 0.00 C ATOM 263 CG ASP A 610 -7.610 -4.168 -7.471 1.00 0.00 C ATOM 264 OD1 ASP A 610 -8.733 -3.718 -7.160 1.00 0.00 O ATOM 265 OD2 ASP A 610 -7.124 -4.062 -8.617 1.00 0.00 O ATOM 0 H ASP A 610 -5.663 -2.705 -6.674 1.00 0.00 H new ATOM 0 HA ASP A 610 -7.411 -3.668 -4.736 1.00 0.00 H new ATOM 0 HB2 ASP A 610 -5.866 -5.236 -6.843 1.00 0.00 H new ATOM 0 HB3 ASP A 610 -7.345 -5.753 -6.058 1.00 0.00 H new ATOM 270 N HIS A 611 -4.365 -4.931 -4.505 1.00 0.00 N ATOM 271 CA HIS A 611 -3.463 -5.645 -3.616 1.00 0.00 C ATOM 272 C HIS A 611 -2.817 -4.695 -2.616 1.00 0.00 C ATOM 273 O HIS A 611 -2.610 -5.047 -1.455 1.00 0.00 O ATOM 274 CB HIS A 611 -2.386 -6.373 -4.421 1.00 0.00 C ATOM 275 CG HIS A 611 -1.684 -7.447 -3.647 1.00 0.00 C ATOM 276 ND1 HIS A 611 -2.334 -8.461 -2.979 1.00 0.00 N ATOM 277 CD2 HIS A 611 -0.358 -7.654 -3.445 1.00 0.00 C ATOM 278 CE1 HIS A 611 -1.403 -9.235 -2.403 1.00 0.00 C ATOM 279 NE2 HIS A 611 -0.188 -8.788 -2.656 1.00 0.00 N ATOM 0 H HIS A 611 -3.934 -4.604 -5.369 1.00 0.00 H new ATOM 0 HA HIS A 611 -4.047 -6.380 -3.062 1.00 0.00 H new ATOM 0 HB2 HIS A 611 -2.842 -6.814 -5.307 1.00 0.00 H new ATOM 0 HB3 HIS A 611 -1.651 -5.647 -4.769 1.00 0.00 H new ATOM 0 HD2 HIS A 611 0.438 -7.037 -3.834 1.00 0.00 H new ATOM 0 HE1 HIS A 611 -1.620 -10.111 -1.809 1.00 0.00 H new ATOM 0 HE2 HIS A 611 0.694 -9.190 -2.339 1.00 0.00 H new ATOM 287 N LEU A 612 -2.505 -3.487 -3.072 1.00 0.00 N ATOM 288 CA LEU A 612 -1.888 -2.486 -2.211 1.00 0.00 C ATOM 289 C LEU A 612 -2.787 -2.164 -1.019 1.00 0.00 C ATOM 290 O LEU A 612 -2.328 -1.623 -0.015 1.00 0.00 O ATOM 291 CB LEU A 612 -1.591 -1.211 -3.006 1.00 0.00 C ATOM 292 CG LEU A 612 -0.199 -0.618 -2.784 1.00 0.00 C ATOM 293 CD1 LEU A 612 -0.055 0.699 -3.530 1.00 0.00 C ATOM 294 CD2 LEU A 612 0.069 -0.423 -1.299 1.00 0.00 C ATOM 0 H LEU A 612 -2.669 -3.178 -4.030 1.00 0.00 H new ATOM 0 HA LEU A 612 -0.951 -2.894 -1.834 1.00 0.00 H new ATOM 0 HB2 LEU A 612 -1.712 -1.427 -4.068 1.00 0.00 H new ATOM 0 HB3 LEU A 612 -2.335 -0.458 -2.747 1.00 0.00 H new ATOM 0 HG LEU A 612 0.539 -1.318 -3.176 1.00 0.00 H new ATOM 0 HD11 LEU A 612 0.942 1.106 -3.360 1.00 0.00 H new ATOM 0 HD12 LEU A 612 -0.201 0.531 -4.597 1.00 0.00 H new ATOM 0 HD13 LEU A 612 -0.802 1.406 -3.168 1.00 0.00 H new ATOM 0 HD21 LEU A 612 1.064 -0.000 -1.161 1.00 0.00 H new ATOM 0 HD22 LEU A 612 -0.675 0.256 -0.881 1.00 0.00 H new ATOM 0 HD23 LEU A 612 0.010 -1.385 -0.789 1.00 0.00 H new ATOM 306 N SER A 613 -4.070 -2.502 -1.135 1.00 0.00 N ATOM 307 CA SER A 613 -5.025 -2.247 -0.063 1.00 0.00 C ATOM 308 C SER A 613 -4.773 -3.175 1.120 1.00 0.00 C ATOM 309 O SER A 613 -4.824 -2.752 2.275 1.00 0.00 O ATOM 310 CB SER A 613 -6.456 -2.427 -0.573 1.00 0.00 C ATOM 311 OG SER A 613 -6.992 -1.199 -1.035 1.00 0.00 O ATOM 0 H SER A 613 -4.469 -2.952 -1.959 1.00 0.00 H new ATOM 0 HA SER A 613 -4.893 -1.218 0.271 1.00 0.00 H new ATOM 0 HB2 SER A 613 -6.468 -3.159 -1.380 1.00 0.00 H new ATOM 0 HB3 SER A 613 -7.083 -2.823 0.226 1.00 0.00 H new ATOM 0 HG SER A 613 -6.723 -1.054 -1.966 1.00 0.00 H new ATOM 317 N LYS A 614 -4.501 -4.442 0.825 1.00 0.00 N ATOM 318 CA LYS A 614 -4.240 -5.429 1.866 1.00 0.00 C ATOM 319 C LYS A 614 -2.869 -5.203 2.498 1.00 0.00 C ATOM 320 O LYS A 614 -2.668 -5.473 3.681 1.00 0.00 O ATOM 321 CB LYS A 614 -4.323 -6.844 1.289 1.00 0.00 C ATOM 322 CG LYS A 614 -5.690 -7.489 1.455 1.00 0.00 C ATOM 323 CD LYS A 614 -5.902 -7.989 2.876 1.00 0.00 C ATOM 324 CE LYS A 614 -5.777 -9.502 2.959 1.00 0.00 C ATOM 325 NZ LYS A 614 -4.572 -10.001 2.239 1.00 0.00 N ATOM 0 H LYS A 614 -4.456 -4.809 -0.126 1.00 0.00 H new ATOM 0 HA LYS A 614 -5.000 -5.315 2.639 1.00 0.00 H new ATOM 0 HB2 LYS A 614 -4.073 -6.810 0.229 1.00 0.00 H new ATOM 0 HB3 LYS A 614 -3.574 -7.470 1.774 1.00 0.00 H new ATOM 0 HG2 LYS A 614 -6.467 -6.767 1.202 1.00 0.00 H new ATOM 0 HG3 LYS A 614 -5.788 -8.321 0.757 1.00 0.00 H new ATOM 0 HD2 LYS A 614 -5.171 -7.526 3.539 1.00 0.00 H new ATOM 0 HD3 LYS A 614 -6.888 -7.685 3.227 1.00 0.00 H new ATOM 0 HE2 LYS A 614 -5.726 -9.805 4.005 1.00 0.00 H new ATOM 0 HE3 LYS A 614 -6.669 -9.964 2.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 614 -4.399 -10.993 2.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 614 -4.728 -9.933 1.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 614 -3.747 -9.425 2.503 1.00 0.00 H new ATOM 339 N HIS A 615 -1.931 -4.708 1.698 1.00 0.00 N ATOM 340 CA HIS A 615 -0.578 -4.447 2.176 1.00 0.00 C ATOM 341 C HIS A 615 -0.574 -3.350 3.238 1.00 0.00 C ATOM 342 O HIS A 615 0.095 -3.471 4.264 1.00 0.00 O ATOM 343 CB HIS A 615 0.327 -4.051 1.006 1.00 0.00 C ATOM 344 CG HIS A 615 1.727 -3.710 1.415 1.00 0.00 C ATOM 345 ND1 HIS A 615 2.815 -4.521 1.183 1.00 0.00 N ATOM 346 CD2 HIS A 615 2.207 -2.611 2.049 1.00 0.00 C ATOM 347 CE1 HIS A 615 3.899 -3.903 1.671 1.00 0.00 C ATOM 348 NE2 HIS A 615 3.585 -2.739 2.206 1.00 0.00 N ATOM 0 H HIS A 615 -2.083 -4.479 0.716 1.00 0.00 H new ATOM 0 HA HIS A 615 -0.195 -5.361 2.630 1.00 0.00 H new ATOM 0 HB2 HIS A 615 0.357 -4.871 0.288 1.00 0.00 H new ATOM 0 HB3 HIS A 615 -0.111 -3.195 0.493 1.00 0.00 H new ATOM 0 HD1 HIS A 615 2.799 -5.431 0.722 1.00 0.00 H new ATOM 0 HD2 HIS A 615 1.615 -1.770 2.379 1.00 0.00 H new ATOM 0 HE1 HIS A 615 4.900 -4.306 1.631 1.00 0.00 H new ATOM 356 N ILE A 616 -1.322 -2.280 2.987 1.00 0.00 N ATOM 357 CA ILE A 616 -1.400 -1.167 3.926 1.00 0.00 C ATOM 358 C ILE A 616 -2.082 -1.589 5.224 1.00 0.00 C ATOM 359 O ILE A 616 -1.792 -1.050 6.292 1.00 0.00 O ATOM 360 CB ILE A 616 -2.162 0.032 3.325 1.00 0.00 C ATOM 361 CG1 ILE A 616 -1.578 0.408 1.962 1.00 0.00 C ATOM 362 CG2 ILE A 616 -2.111 1.222 4.272 1.00 0.00 C ATOM 363 CD1 ILE A 616 -2.589 1.033 1.025 1.00 0.00 C ATOM 0 H ILE A 616 -1.882 -2.160 2.143 1.00 0.00 H new ATOM 0 HA ILE A 616 -0.375 -0.864 4.137 1.00 0.00 H new ATOM 0 HB ILE A 616 -3.204 -0.255 3.186 1.00 0.00 H new ATOM 0 HG12 ILE A 616 -0.752 1.103 2.109 1.00 0.00 H new ATOM 0 HG13 ILE A 616 -1.164 -0.485 1.494 1.00 0.00 H new ATOM 0 HG21 ILE A 616 -2.653 2.060 3.833 1.00 0.00 H new ATOM 0 HG22 ILE A 616 -2.570 0.950 5.223 1.00 0.00 H new ATOM 0 HG23 ILE A 616 -1.073 1.509 4.439 1.00 0.00 H new ATOM 0 HD11 ILE A 616 -2.107 1.274 0.078 1.00 0.00 H new ATOM 0 HD12 ILE A 616 -3.404 0.331 0.849 1.00 0.00 H new ATOM 0 HD13 ILE A 616 -2.985 1.944 1.473 1.00 0.00 H new ATOM 375 N LYS A 617 -2.991 -2.553 5.124 1.00 0.00 N ATOM 376 CA LYS A 617 -3.715 -3.045 6.292 1.00 0.00 C ATOM 377 C LYS A 617 -2.750 -3.524 7.372 1.00 0.00 C ATOM 378 O LYS A 617 -2.854 -3.125 8.532 1.00 0.00 O ATOM 379 CB LYS A 617 -4.657 -4.183 5.892 1.00 0.00 C ATOM 380 CG LYS A 617 -6.084 -3.728 5.631 1.00 0.00 C ATOM 381 CD LYS A 617 -7.068 -4.880 5.761 1.00 0.00 C ATOM 382 CE LYS A 617 -7.356 -5.520 4.413 1.00 0.00 C ATOM 383 NZ LYS A 617 -8.098 -4.600 3.507 1.00 0.00 N ATOM 0 H LYS A 617 -3.244 -3.009 4.248 1.00 0.00 H new ATOM 0 HA LYS A 617 -4.302 -2.221 6.697 1.00 0.00 H new ATOM 0 HB2 LYS A 617 -4.269 -4.667 4.996 1.00 0.00 H new ATOM 0 HB3 LYS A 617 -4.663 -4.934 6.682 1.00 0.00 H new ATOM 0 HG2 LYS A 617 -6.350 -2.939 6.335 1.00 0.00 H new ATOM 0 HG3 LYS A 617 -6.153 -3.300 4.631 1.00 0.00 H new ATOM 0 HD2 LYS A 617 -6.665 -5.629 6.442 1.00 0.00 H new ATOM 0 HD3 LYS A 617 -7.998 -4.518 6.199 1.00 0.00 H new ATOM 0 HE2 LYS A 617 -6.417 -5.813 3.943 1.00 0.00 H new ATOM 0 HE3 LYS A 617 -7.937 -6.431 4.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 617 -8.633 -5.156 2.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 617 -8.756 -4.019 4.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 617 -7.424 -3.982 3.012 1.00 0.00 H new ATOM 397 N THR A 618 -1.810 -4.379 6.984 1.00 0.00 N ATOM 398 CA THR A 618 -0.827 -4.909 7.922 1.00 0.00 C ATOM 399 C THR A 618 0.031 -3.788 8.500 1.00 0.00 C ATOM 400 O THR A 618 0.519 -3.885 9.626 1.00 0.00 O ATOM 401 CB THR A 618 0.061 -5.946 7.233 1.00 0.00 C ATOM 402 OG1 THR A 618 0.986 -6.503 8.150 1.00 0.00 O ATOM 403 CG2 THR A 618 0.850 -5.383 6.071 1.00 0.00 C ATOM 0 H THR A 618 -1.708 -4.719 6.028 1.00 0.00 H new ATOM 0 HA THR A 618 -1.364 -5.390 8.740 1.00 0.00 H new ATOM 0 HB THR A 618 -0.624 -6.704 6.852 1.00 0.00 H new ATOM 0 HG1 THR A 618 1.544 -7.165 7.691 1.00 0.00 H new ATOM 0 HG21 THR A 618 1.458 -6.172 5.628 1.00 0.00 H new ATOM 0 HG22 THR A 618 0.163 -4.990 5.321 1.00 0.00 H new ATOM 0 HG23 THR A 618 1.498 -4.581 6.425 1.00 0.00 H new ATOM 411 N HIS A 619 0.210 -2.722 7.725 1.00 0.00 N ATOM 412 CA HIS A 619 1.007 -1.583 8.164 1.00 0.00 C ATOM 413 C HIS A 619 0.323 -0.857 9.318 1.00 0.00 C ATOM 414 O HIS A 619 0.951 -0.552 10.331 1.00 0.00 O ATOM 415 CB HIS A 619 1.237 -0.614 7.002 1.00 0.00 C ATOM 416 CG HIS A 619 2.501 -0.874 6.240 1.00 0.00 C ATOM 417 ND1 HIS A 619 3.615 -1.480 6.779 1.00 0.00 N ATOM 418 CD2 HIS A 619 2.815 -0.597 4.948 1.00 0.00 C ATOM 419 CE1 HIS A 619 4.549 -1.549 5.822 1.00 0.00 C ATOM 420 NE2 HIS A 619 4.113 -1.028 4.691 1.00 0.00 N ATOM 0 H HIS A 619 -0.186 -2.624 6.790 1.00 0.00 H new ATOM 0 HA HIS A 619 1.970 -1.957 8.511 1.00 0.00 H new ATOM 0 HB2 HIS A 619 0.391 -0.675 6.317 1.00 0.00 H new ATOM 0 HB3 HIS A 619 1.260 0.405 7.389 1.00 0.00 H new ATOM 0 HD1 HIS A 619 3.711 -1.816 7.737 1.00 0.00 H new ATOM 0 HD2 HIS A 619 2.161 -0.118 4.234 1.00 0.00 H new ATOM 0 HE1 HIS A 619 5.532 -1.976 5.958 1.00 0.00 H new ATOM 428 N GLN A 620 -0.968 -0.584 9.155 1.00 0.00 N ATOM 429 CA GLN A 620 -1.739 0.106 10.183 1.00 0.00 C ATOM 430 C GLN A 620 -1.124 1.464 10.507 1.00 0.00 C ATOM 431 O GLN A 620 -0.204 1.563 11.318 1.00 0.00 O ATOM 432 CB GLN A 620 -1.816 -0.747 11.451 1.00 0.00 C ATOM 433 CG GLN A 620 -3.101 -0.549 12.239 1.00 0.00 C ATOM 434 CD GLN A 620 -3.274 -1.579 13.338 1.00 0.00 C ATOM 435 OE1 GLN A 620 -3.234 -1.250 14.524 1.00 0.00 O ATOM 436 NE2 GLN A 620 -3.469 -2.833 12.949 1.00 0.00 N ATOM 0 H GLN A 620 -1.502 -0.830 8.321 1.00 0.00 H new ATOM 0 HA GLN A 620 -2.746 0.266 9.799 1.00 0.00 H new ATOM 0 HB2 GLN A 620 -1.725 -1.798 11.178 1.00 0.00 H new ATOM 0 HB3 GLN A 620 -0.966 -0.509 12.091 1.00 0.00 H new ATOM 0 HG2 GLN A 620 -3.104 0.449 12.677 1.00 0.00 H new ATOM 0 HG3 GLN A 620 -3.952 -0.601 11.559 1.00 0.00 H new ATOM 0 HE21 GLN A 620 -3.495 -3.060 11.955 1.00 0.00 H new ATOM 0 HE22 GLN A 620 -3.593 -3.569 13.644 1.00 0.00 H new ATOM 445 N ASN A 621 -1.640 2.509 9.867 1.00 0.00 N ATOM 446 CA ASN A 621 -1.141 3.861 10.086 1.00 0.00 C ATOM 447 C ASN A 621 -1.879 4.533 11.240 1.00 0.00 C ATOM 448 O ASN A 621 -1.312 4.747 12.311 1.00 0.00 O ATOM 449 CB ASN A 621 -1.292 4.696 8.813 1.00 0.00 C ATOM 450 CG ASN A 621 -0.120 4.526 7.867 1.00 0.00 C ATOM 451 OD1 ASN A 621 0.837 5.299 7.900 1.00 0.00 O ATOM 452 ND2 ASN A 621 -0.189 3.508 7.017 1.00 0.00 N ATOM 0 H ASN A 621 -2.403 2.445 9.193 1.00 0.00 H new ATOM 0 HA ASN A 621 -0.084 3.794 10.344 1.00 0.00 H new ATOM 0 HB2 ASN A 621 -2.212 4.411 8.302 1.00 0.00 H new ATOM 0 HB3 ASN A 621 -1.389 5.748 9.081 1.00 0.00 H new ATOM 0 HD21 ASN A 621 0.571 3.342 6.357 1.00 0.00 H new ATOM 0 HD22 ASN A 621 -1.002 2.892 7.024 1.00 0.00 H new ATOM 459 N LYS A 622 -3.146 4.864 11.013 1.00 0.00 N ATOM 460 CA LYS A 622 -3.961 5.513 12.033 1.00 0.00 C ATOM 461 C LYS A 622 -5.050 4.571 12.539 1.00 0.00 C ATOM 462 O LYS A 622 -5.639 3.816 11.766 1.00 0.00 O ATOM 463 CB LYS A 622 -4.593 6.789 11.475 1.00 0.00 C ATOM 464 CG LYS A 622 -3.602 7.926 11.284 1.00 0.00 C ATOM 465 CD LYS A 622 -3.595 8.866 12.479 1.00 0.00 C ATOM 466 CE LYS A 622 -4.425 10.112 12.215 1.00 0.00 C ATOM 467 NZ LYS A 622 -5.328 10.430 13.355 1.00 0.00 N ATOM 0 H LYS A 622 -3.630 4.693 10.132 1.00 0.00 H new ATOM 0 HA LYS A 622 -3.313 5.773 12.870 1.00 0.00 H new ATOM 0 HB2 LYS A 622 -5.063 6.563 10.518 1.00 0.00 H new ATOM 0 HB3 LYS A 622 -5.384 7.117 12.149 1.00 0.00 H new ATOM 0 HG2 LYS A 622 -2.602 7.518 11.135 1.00 0.00 H new ATOM 0 HG3 LYS A 622 -3.856 8.484 10.383 1.00 0.00 H new ATOM 0 HD2 LYS A 622 -3.986 8.346 13.354 1.00 0.00 H new ATOM 0 HD3 LYS A 622 -2.569 9.153 12.711 1.00 0.00 H new ATOM 0 HE2 LYS A 622 -3.762 10.957 12.030 1.00 0.00 H new ATOM 0 HE3 LYS A 622 -5.018 9.969 11.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 622 -5.876 11.286 13.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 622 -5.978 9.634 13.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 622 -4.761 10.592 14.212 1.00 0.00 H new ATOM 481 N LYS A 623 -5.311 4.623 13.841 1.00 0.00 N ATOM 482 CA LYS A 623 -6.329 3.775 14.451 1.00 0.00 C ATOM 483 C LYS A 623 -7.729 4.254 14.081 1.00 0.00 C ATOM 484 O LYS A 623 -8.697 3.509 14.342 1.00 0.00 O ATOM 485 CB LYS A 623 -6.167 3.760 15.972 1.00 0.00 C ATOM 486 CG LYS A 623 -5.299 2.621 16.480 1.00 0.00 C ATOM 487 CD LYS A 623 -3.876 3.082 16.754 1.00 0.00 C ATOM 488 CE LYS A 623 -3.797 3.920 18.020 1.00 0.00 C ATOM 489 NZ LYS A 623 -2.397 4.315 18.338 1.00 0.00 N ATOM 490 OXT LYS A 623 -7.846 5.371 13.534 1.00 0.00 O ATOM 0 H LYS A 623 -4.832 5.243 14.494 1.00 0.00 H new ATOM 0 HA LYS A 623 -6.199 2.762 14.070 1.00 0.00 H new ATOM 0 HB2 LYS A 623 -5.733 4.707 16.292 1.00 0.00 H new ATOM 0 HB3 LYS A 623 -7.152 3.689 16.433 1.00 0.00 H new ATOM 0 HG2 LYS A 623 -5.732 2.212 17.393 1.00 0.00 H new ATOM 0 HG3 LYS A 623 -5.286 1.816 15.745 1.00 0.00 H new ATOM 0 HD2 LYS A 623 -3.223 2.214 16.849 1.00 0.00 H new ATOM 0 HD3 LYS A 623 -3.511 3.664 15.908 1.00 0.00 H new ATOM 0 HE2 LYS A 623 -4.409 4.814 17.902 1.00 0.00 H new ATOM 0 HE3 LYS A 623 -4.214 3.357 18.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 623 -2.386 4.885 19.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 623 -1.818 3.462 18.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 623 -2.007 4.874 17.553 1.00 0.00 H new TER 504 LYS A 623 HETATM 505 ZN ZN A 100 3.899 -0.816 2.712 1.00 0.00 ZN