USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 175 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 599 CYS SG : rot 90:sc= -2.34 USER MOD Set 1.2: A 602 CYS SG : rot -146:sc= -1.08 USER MOD Set 1.3: A 615 HIS : no HE2:sc= -2.25 K(o=-7,f=-13!) USER MOD Set 1.4: A 619 HIS : no HD1:sc= -1.32 K(o=-7,f=-12!) 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) USER MOD Single : A 613 SER OG : rot -78:sc= 0.991 USER MOD Single : A 614 LYS NZ :NH3+ -110:sc= 0.011 (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 ----------------------------------------------------------------- ATOM 77 N CYS A 599 3.704 2.599 -1.826 1.00 0.00 N ATOM 78 CA CYS A 599 3.294 2.902 -0.459 1.00 0.00 C ATOM 79 C CYS A 599 4.099 4.071 0.107 1.00 0.00 C ATOM 80 O CYS A 599 5.310 4.155 -0.095 1.00 0.00 O ATOM 81 CB CYS A 599 3.469 1.671 0.432 1.00 0.00 C ATOM 82 SG CYS A 599 1.979 1.209 1.343 1.00 0.00 S ATOM 0 HA CYS A 599 2.241 3.184 -0.477 1.00 0.00 H new ATOM 0 HB2 CYS A 599 3.781 0.829 -0.186 1.00 0.00 H new ATOM 0 HB3 CYS A 599 4.273 1.860 1.143 1.00 0.00 H new ATOM 0 HG CYS A 599 1.276 0.378 0.632 1.00 0.00 H new ATOM 87 N PRO A 600 3.434 4.991 0.829 1.00 0.00 N ATOM 88 CA PRO A 600 4.092 6.152 1.425 1.00 0.00 C ATOM 89 C PRO A 600 4.741 5.827 2.767 1.00 0.00 C ATOM 90 O PRO A 600 5.687 6.493 3.187 1.00 0.00 O ATOM 91 CB PRO A 600 2.936 7.128 1.612 1.00 0.00 C ATOM 92 CG PRO A 600 1.756 6.257 1.883 1.00 0.00 C ATOM 93 CD PRO A 600 1.987 4.973 1.124 1.00 0.00 C ATOM 0 HA PRO A 600 4.905 6.533 0.808 1.00 0.00 H new ATOM 0 HB2 PRO A 600 3.123 7.812 2.440 1.00 0.00 H new ATOM 0 HB3 PRO A 600 2.783 7.739 0.722 1.00 0.00 H new ATOM 0 HG2 PRO A 600 1.654 6.063 2.951 1.00 0.00 H new ATOM 0 HG3 PRO A 600 0.835 6.740 1.557 1.00 0.00 H new ATOM 0 HD2 PRO A 600 1.711 4.102 1.719 1.00 0.00 H new ATOM 0 HD3 PRO A 600 1.393 4.936 0.211 1.00 0.00 H new ATOM 101 N GLU A 601 4.222 4.802 3.437 1.00 0.00 N ATOM 102 CA GLU A 601 4.747 4.391 4.735 1.00 0.00 C ATOM 103 C GLU A 601 6.007 3.544 4.579 1.00 0.00 C ATOM 104 O GLU A 601 6.873 3.539 5.454 1.00 0.00 O ATOM 105 CB GLU A 601 3.686 3.609 5.510 1.00 0.00 C ATOM 106 CG GLU A 601 2.552 4.475 6.033 1.00 0.00 C ATOM 107 CD GLU A 601 2.553 4.588 7.545 1.00 0.00 C ATOM 108 OE1 GLU A 601 3.445 5.273 8.089 1.00 0.00 O ATOM 109 OE2 GLU A 601 1.661 3.993 8.186 1.00 0.00 O ATOM 0 H GLU A 601 3.439 4.241 3.102 1.00 0.00 H new ATOM 0 HA GLU A 601 5.009 5.291 5.291 1.00 0.00 H new ATOM 0 HB2 GLU A 601 3.272 2.835 4.863 1.00 0.00 H new ATOM 0 HB3 GLU A 601 4.162 3.102 6.350 1.00 0.00 H new ATOM 0 HG2 GLU A 601 2.631 5.471 5.598 1.00 0.00 H new ATOM 0 HG3 GLU A 601 1.600 4.058 5.704 1.00 0.00 H new ATOM 116 N CYS A 602 6.107 2.830 3.462 1.00 0.00 N ATOM 117 CA CYS A 602 7.264 1.984 3.198 1.00 0.00 C ATOM 118 C CYS A 602 7.804 2.238 1.796 1.00 0.00 C ATOM 119 O CYS A 602 7.197 2.966 1.011 1.00 0.00 O ATOM 120 CB CYS A 602 6.898 0.507 3.367 1.00 0.00 C ATOM 121 SG CYS A 602 5.673 -0.095 2.184 1.00 0.00 S ATOM 0 H CYS A 602 5.401 2.821 2.726 1.00 0.00 H new ATOM 0 HA CYS A 602 8.042 2.234 3.919 1.00 0.00 H new ATOM 0 HB2 CYS A 602 7.803 -0.093 3.272 1.00 0.00 H new ATOM 0 HB3 CYS A 602 6.518 0.352 4.377 1.00 0.00 H new ATOM 0 HG CYS A 602 4.923 -0.991 2.754 1.00 0.00 H new ATOM 126 N PRO A 603 8.962 1.647 1.463 1.00 0.00 N ATOM 127 CA PRO A 603 9.586 1.818 0.163 1.00 0.00 C ATOM 128 C PRO A 603 9.145 0.765 -0.851 1.00 0.00 C ATOM 129 O PRO A 603 9.801 0.566 -1.874 1.00 0.00 O ATOM 130 CB PRO A 603 11.071 1.669 0.488 1.00 0.00 C ATOM 131 CG PRO A 603 11.134 0.783 1.697 1.00 0.00 C ATOM 132 CD PRO A 603 9.761 0.774 2.333 1.00 0.00 C ATOM 0 HA PRO A 603 9.320 2.767 -0.303 1.00 0.00 H new ATOM 0 HB2 PRO A 603 11.613 1.229 -0.349 1.00 0.00 H new ATOM 0 HB3 PRO A 603 11.527 2.638 0.689 1.00 0.00 H new ATOM 0 HG2 PRO A 603 11.432 -0.227 1.416 1.00 0.00 H new ATOM 0 HG3 PRO A 603 11.880 1.151 2.402 1.00 0.00 H new ATOM 0 HD2 PRO A 603 9.347 -0.234 2.376 1.00 0.00 H new ATOM 0 HD3 PRO A 603 9.792 1.150 3.356 1.00 0.00 H new ATOM 140 N LYS A 604 8.031 0.096 -0.568 1.00 0.00 N ATOM 141 CA LYS A 604 7.510 -0.927 -1.462 1.00 0.00 C ATOM 142 C LYS A 604 6.812 -0.294 -2.661 1.00 0.00 C ATOM 143 O LYS A 604 6.564 0.911 -2.682 1.00 0.00 O ATOM 144 CB LYS A 604 6.537 -1.844 -0.718 1.00 0.00 C ATOM 145 CG LYS A 604 7.208 -2.741 0.310 1.00 0.00 C ATOM 146 CD LYS A 604 7.156 -4.204 -0.104 1.00 0.00 C ATOM 147 CE LYS A 604 8.453 -4.926 0.227 1.00 0.00 C ATOM 148 NZ LYS A 604 8.215 -6.153 1.036 1.00 0.00 N ATOM 0 H LYS A 604 7.474 0.245 0.273 1.00 0.00 H new ATOM 0 HA LYS A 604 8.351 -1.520 -1.821 1.00 0.00 H new ATOM 0 HB2 LYS A 604 5.785 -1.233 -0.218 1.00 0.00 H new ATOM 0 HB3 LYS A 604 6.012 -2.466 -1.443 1.00 0.00 H new ATOM 0 HG2 LYS A 604 8.246 -2.435 0.438 1.00 0.00 H new ATOM 0 HG3 LYS A 604 6.718 -2.618 1.276 1.00 0.00 H new ATOM 0 HD2 LYS A 604 6.325 -4.697 0.402 1.00 0.00 H new ATOM 0 HD3 LYS A 604 6.963 -4.273 -1.175 1.00 0.00 H new ATOM 0 HE2 LYS A 604 8.965 -5.194 -0.697 1.00 0.00 H new ATOM 0 HE3 LYS A 604 9.114 -4.253 0.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 604 9.124 -6.616 1.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 604 7.749 -5.895 1.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 604 7.606 -6.807 0.504 1.00 0.00 H new ATOM 162 N ARG A 605 6.495 -1.115 -3.656 1.00 0.00 N ATOM 163 CA ARG A 605 5.822 -0.635 -4.857 1.00 0.00 C ATOM 164 C ARG A 605 4.878 -1.698 -5.409 1.00 0.00 C ATOM 165 O ARG A 605 5.154 -2.894 -5.321 1.00 0.00 O ATOM 166 CB ARG A 605 6.848 -0.242 -5.923 1.00 0.00 C ATOM 167 CG ARG A 605 8.040 0.522 -5.370 1.00 0.00 C ATOM 168 CD ARG A 605 8.729 1.340 -6.451 1.00 0.00 C ATOM 169 NE ARG A 605 10.029 1.842 -6.013 1.00 0.00 N ATOM 170 CZ ARG A 605 10.185 2.821 -5.124 1.00 0.00 C ATOM 171 NH1 ARG A 605 9.125 3.404 -4.577 1.00 0.00 N ATOM 172 NH2 ARG A 605 11.403 3.217 -4.781 1.00 0.00 N ATOM 0 H ARG A 605 6.693 -2.116 -3.655 1.00 0.00 H new ATOM 0 HA ARG A 605 5.236 0.244 -4.589 1.00 0.00 H new ATOM 0 HB2 ARG A 605 7.205 -1.143 -6.421 1.00 0.00 H new ATOM 0 HB3 ARG A 605 6.356 0.368 -6.681 1.00 0.00 H new ATOM 0 HG2 ARG A 605 7.710 1.182 -4.568 1.00 0.00 H new ATOM 0 HG3 ARG A 605 8.752 -0.179 -4.934 1.00 0.00 H new ATOM 0 HD2 ARG A 605 8.859 0.726 -7.342 1.00 0.00 H new ATOM 0 HD3 ARG A 605 8.092 2.179 -6.732 1.00 0.00 H new ATOM 0 HE ARG A 605 10.867 1.418 -6.412 1.00 0.00 H new ATOM 0 HH11 ARG A 605 8.186 3.102 -4.837 1.00 0.00 H new ATOM 0 HH12 ARG A 605 9.250 4.153 -3.896 1.00 0.00 H new ATOM 0 HH21 ARG A 605 12.220 2.772 -5.198 1.00 0.00 H new ATOM 0 HH22 ARG A 605 11.523 3.967 -4.100 1.00 0.00 H new ATOM 186 N PHE A 606 3.760 -1.253 -5.976 1.00 0.00 N ATOM 187 CA PHE A 606 2.773 -2.168 -6.538 1.00 0.00 C ATOM 188 C PHE A 606 2.352 -1.730 -7.936 1.00 0.00 C ATOM 189 O PHE A 606 2.629 -0.607 -8.357 1.00 0.00 O ATOM 190 CB PHE A 606 1.545 -2.245 -5.630 1.00 0.00 C ATOM 191 CG PHE A 606 1.802 -2.940 -4.324 1.00 0.00 C ATOM 192 CD1 PHE A 606 2.669 -2.393 -3.392 1.00 0.00 C ATOM 193 CD2 PHE A 606 1.175 -4.139 -4.028 1.00 0.00 C ATOM 194 CE1 PHE A 606 2.906 -3.031 -2.189 1.00 0.00 C ATOM 195 CE2 PHE A 606 1.408 -4.781 -2.827 1.00 0.00 C ATOM 196 CZ PHE A 606 2.275 -4.226 -1.906 1.00 0.00 C ATOM 0 H PHE A 606 3.516 -0.266 -6.058 1.00 0.00 H new ATOM 0 HA PHE A 606 3.232 -3.154 -6.609 1.00 0.00 H new ATOM 0 HB2 PHE A 606 1.188 -1.235 -5.430 1.00 0.00 H new ATOM 0 HB3 PHE A 606 0.746 -2.766 -6.158 1.00 0.00 H new ATOM 0 HD1 PHE A 606 3.165 -1.458 -3.608 1.00 0.00 H new ATOM 0 HD2 PHE A 606 0.496 -4.577 -4.744 1.00 0.00 H new ATOM 0 HE1 PHE A 606 3.584 -2.595 -1.471 1.00 0.00 H new ATOM 0 HE2 PHE A 606 0.913 -5.716 -2.609 1.00 0.00 H new ATOM 0 HZ PHE A 606 2.459 -4.726 -0.966 1.00 0.00 H new ATOM 206 N MET A 607 1.674 -2.624 -8.649 1.00 0.00 N ATOM 207 CA MET A 607 1.204 -2.332 -9.998 1.00 0.00 C ATOM 208 C MET A 607 -0.320 -2.395 -10.064 1.00 0.00 C ATOM 209 O MET A 607 -0.895 -2.676 -11.115 1.00 0.00 O ATOM 210 CB MET A 607 1.811 -3.318 -10.998 1.00 0.00 C ATOM 211 CG MET A 607 3.326 -3.234 -11.092 1.00 0.00 C ATOM 212 SD MET A 607 4.058 -4.706 -11.832 1.00 0.00 S ATOM 213 CE MET A 607 4.471 -5.652 -10.368 1.00 0.00 C ATOM 0 H MET A 607 1.438 -3.558 -8.314 1.00 0.00 H new ATOM 0 HA MET A 607 1.522 -1.322 -10.258 1.00 0.00 H new ATOM 0 HB2 MET A 607 1.529 -4.332 -10.713 1.00 0.00 H new ATOM 0 HB3 MET A 607 1.383 -3.133 -11.983 1.00 0.00 H new ATOM 0 HG2 MET A 607 3.602 -2.360 -11.682 1.00 0.00 H new ATOM 0 HG3 MET A 607 3.741 -3.089 -10.094 1.00 0.00 H new ATOM 0 HE1 MET A 607 4.934 -6.594 -10.662 1.00 0.00 H new ATOM 0 HE2 MET A 607 5.166 -5.083 -9.751 1.00 0.00 H new ATOM 0 HE3 MET A 607 3.564 -5.856 -9.799 1.00 0.00 H new ATOM 223 N ARG A 608 -0.966 -2.132 -8.932 1.00 0.00 N ATOM 224 CA ARG A 608 -2.421 -2.158 -8.854 1.00 0.00 C ATOM 225 C ARG A 608 -2.895 -1.715 -7.473 1.00 0.00 C ATOM 226 O ARG A 608 -2.182 -1.874 -6.483 1.00 0.00 O ATOM 227 CB ARG A 608 -2.946 -3.562 -9.159 1.00 0.00 C ATOM 228 CG ARG A 608 -4.377 -3.579 -9.671 1.00 0.00 C ATOM 229 CD ARG A 608 -4.434 -3.347 -11.172 1.00 0.00 C ATOM 230 NE ARG A 608 -4.469 -4.601 -11.920 1.00 0.00 N ATOM 231 CZ ARG A 608 -4.868 -4.699 -13.186 1.00 0.00 C ATOM 232 NH1 ARG A 608 -5.268 -3.621 -13.849 1.00 0.00 N ATOM 233 NH2 ARG A 608 -4.868 -5.879 -13.791 1.00 0.00 N ATOM 0 H ARG A 608 -0.502 -1.898 -8.054 1.00 0.00 H new ATOM 0 HA ARG A 608 -2.813 -1.464 -9.597 1.00 0.00 H new ATOM 0 HB2 ARG A 608 -2.298 -4.030 -9.900 1.00 0.00 H new ATOM 0 HB3 ARG A 608 -2.885 -4.168 -8.255 1.00 0.00 H new ATOM 0 HG2 ARG A 608 -4.839 -4.537 -9.432 1.00 0.00 H new ATOM 0 HG3 ARG A 608 -4.956 -2.810 -9.161 1.00 0.00 H new ATOM 0 HD2 ARG A 608 -5.317 -2.756 -11.414 1.00 0.00 H new ATOM 0 HD3 ARG A 608 -3.566 -2.765 -11.482 1.00 0.00 H new ATOM 0 HE ARG A 608 -4.170 -5.452 -11.444 1.00 0.00 H new ATOM 0 HH11 ARG A 608 -5.271 -2.711 -13.388 1.00 0.00 H new ATOM 0 HH12 ARG A 608 -5.573 -3.703 -14.819 1.00 0.00 H new ATOM 0 HH21 ARG A 608 -4.562 -6.711 -13.286 1.00 0.00 H new ATOM 0 HH22 ARG A 608 -5.174 -5.955 -14.761 1.00 0.00 H new ATOM 247 N SER A 609 -4.099 -1.157 -7.415 1.00 0.00 N ATOM 248 CA SER A 609 -4.664 -0.690 -6.154 1.00 0.00 C ATOM 249 C SER A 609 -5.383 -1.818 -5.418 1.00 0.00 C ATOM 250 O SER A 609 -5.584 -1.748 -4.205 1.00 0.00 O ATOM 251 CB SER A 609 -5.633 0.468 -6.405 1.00 0.00 C ATOM 252 OG SER A 609 -5.534 1.446 -5.385 1.00 0.00 O ATOM 0 H SER A 609 -4.702 -1.017 -8.225 1.00 0.00 H new ATOM 0 HA SER A 609 -3.842 -0.343 -5.527 1.00 0.00 H new ATOM 0 HB2 SER A 609 -5.418 0.923 -7.372 1.00 0.00 H new ATOM 0 HB3 SER A 609 -6.654 0.089 -6.451 1.00 0.00 H new ATOM 0 HG SER A 609 -6.162 2.176 -5.569 1.00 0.00 H new ATOM 258 N ASP A 610 -5.773 -2.854 -6.155 1.00 0.00 N ATOM 259 CA ASP A 610 -6.473 -3.991 -5.566 1.00 0.00 C ATOM 260 C ASP A 610 -5.643 -4.638 -4.460 1.00 0.00 C ATOM 261 O ASP A 610 -6.148 -4.912 -3.372 1.00 0.00 O ATOM 262 CB ASP A 610 -6.805 -5.025 -6.645 1.00 0.00 C ATOM 263 CG ASP A 610 -8.284 -5.357 -6.692 1.00 0.00 C ATOM 264 OD1 ASP A 610 -9.068 -4.508 -7.165 1.00 0.00 O ATOM 265 OD2 ASP A 610 -8.657 -6.466 -6.257 1.00 0.00 O ATOM 0 H ASP A 610 -5.616 -2.930 -7.160 1.00 0.00 H new ATOM 0 HA ASP A 610 -7.399 -3.623 -5.125 1.00 0.00 H new ATOM 0 HB2 ASP A 610 -6.489 -4.646 -7.617 1.00 0.00 H new ATOM 0 HB3 ASP A 610 -6.237 -5.936 -6.458 1.00 0.00 H new ATOM 270 N HIS A 611 -4.369 -4.885 -4.748 1.00 0.00 N ATOM 271 CA HIS A 611 -3.475 -5.505 -3.781 1.00 0.00 C ATOM 272 C HIS A 611 -2.907 -4.473 -2.814 1.00 0.00 C ATOM 273 O HIS A 611 -2.699 -4.761 -1.635 1.00 0.00 O ATOM 274 CB HIS A 611 -2.337 -6.232 -4.498 1.00 0.00 C ATOM 275 CG HIS A 611 -2.701 -7.610 -4.957 1.00 0.00 C ATOM 276 ND1 HIS A 611 -2.093 -8.757 -4.498 1.00 0.00 N ATOM 277 CD2 HIS A 611 -3.637 -8.015 -5.853 1.00 0.00 C ATOM 278 CE1 HIS A 611 -2.663 -9.800 -5.117 1.00 0.00 C ATOM 279 NE2 HIS A 611 -3.607 -9.403 -5.949 1.00 0.00 N ATOM 0 H HIS A 611 -3.934 -4.665 -5.644 1.00 0.00 H new ATOM 0 HA HIS A 611 -4.054 -6.228 -3.206 1.00 0.00 H new ATOM 0 HB2 HIS A 611 -2.026 -5.641 -5.360 1.00 0.00 H new ATOM 0 HB3 HIS A 611 -1.479 -6.296 -3.829 1.00 0.00 H new ATOM 0 HD2 HIS A 611 -4.300 -7.364 -6.404 1.00 0.00 H new ATOM 0 HE1 HIS A 611 -2.386 -10.831 -4.956 1.00 0.00 H new ATOM 0 HE2 HIS A 611 -4.194 -9.992 -6.540 1.00 0.00 H new ATOM 287 N LEU A 612 -2.659 -3.269 -3.318 1.00 0.00 N ATOM 288 CA LEU A 612 -2.116 -2.195 -2.495 1.00 0.00 C ATOM 289 C LEU A 612 -3.045 -1.875 -1.324 1.00 0.00 C ATOM 290 O LEU A 612 -2.628 -1.261 -0.342 1.00 0.00 O ATOM 291 CB LEU A 612 -1.890 -0.941 -3.344 1.00 0.00 C ATOM 292 CG LEU A 612 -0.465 -0.384 -3.310 1.00 0.00 C ATOM 293 CD1 LEU A 612 -0.282 0.677 -4.384 1.00 0.00 C ATOM 294 CD2 LEU A 612 -0.149 0.185 -1.936 1.00 0.00 C ATOM 0 H LEU A 612 -2.825 -3.013 -4.291 1.00 0.00 H new ATOM 0 HA LEU A 612 -1.161 -2.530 -2.090 1.00 0.00 H new ATOM 0 HB2 LEU A 612 -2.150 -1.169 -4.378 1.00 0.00 H new ATOM 0 HB3 LEU A 612 -2.576 -0.164 -3.007 1.00 0.00 H new ATOM 0 HG LEU A 612 0.230 -1.199 -3.512 1.00 0.00 H new ATOM 0 HD11 LEU A 612 0.737 1.062 -4.345 1.00 0.00 H new ATOM 0 HD12 LEU A 612 -0.467 0.238 -5.364 1.00 0.00 H new ATOM 0 HD13 LEU A 612 -0.985 1.493 -4.213 1.00 0.00 H new ATOM 0 HD21 LEU A 612 0.868 0.577 -1.930 1.00 0.00 H new ATOM 0 HD22 LEU A 612 -0.849 0.988 -1.705 1.00 0.00 H new ATOM 0 HD23 LEU A 612 -0.240 -0.602 -1.187 1.00 0.00 H new ATOM 306 N SER A 613 -4.304 -2.293 -1.432 1.00 0.00 N ATOM 307 CA SER A 613 -5.283 -2.046 -0.380 1.00 0.00 C ATOM 308 C SER A 613 -5.013 -2.925 0.837 1.00 0.00 C ATOM 309 O SER A 613 -5.150 -2.482 1.977 1.00 0.00 O ATOM 310 CB SER A 613 -6.699 -2.301 -0.901 1.00 0.00 C ATOM 311 OG SER A 613 -6.845 -3.637 -1.349 1.00 0.00 O ATOM 0 H SER A 613 -4.668 -2.803 -2.236 1.00 0.00 H new ATOM 0 HA SER A 613 -5.195 -1.002 -0.078 1.00 0.00 H new ATOM 0 HB2 SER A 613 -7.422 -2.098 -0.111 1.00 0.00 H new ATOM 0 HB3 SER A 613 -6.918 -1.614 -1.718 1.00 0.00 H new ATOM 0 HG SER A 613 -6.430 -3.733 -2.231 1.00 0.00 H new ATOM 317 N LYS A 614 -4.630 -4.173 0.587 1.00 0.00 N ATOM 318 CA LYS A 614 -4.342 -5.114 1.663 1.00 0.00 C ATOM 319 C LYS A 614 -3.035 -4.758 2.365 1.00 0.00 C ATOM 320 O LYS A 614 -2.909 -4.912 3.580 1.00 0.00 O ATOM 321 CB LYS A 614 -4.273 -6.541 1.114 1.00 0.00 C ATOM 322 CG LYS A 614 -5.417 -7.427 1.581 1.00 0.00 C ATOM 323 CD LYS A 614 -6.372 -7.754 0.443 1.00 0.00 C ATOM 324 CE LYS A 614 -7.150 -6.526 -0.002 1.00 0.00 C ATOM 325 NZ LYS A 614 -7.940 -6.787 -1.236 1.00 0.00 N ATOM 0 H LYS A 614 -4.512 -4.556 -0.351 1.00 0.00 H new ATOM 0 HA LYS A 614 -5.149 -5.052 2.393 1.00 0.00 H new ATOM 0 HB2 LYS A 614 -4.275 -6.503 0.025 1.00 0.00 H new ATOM 0 HB3 LYS A 614 -3.328 -6.992 1.416 1.00 0.00 H new ATOM 0 HG2 LYS A 614 -5.016 -8.351 1.997 1.00 0.00 H new ATOM 0 HG3 LYS A 614 -5.962 -6.927 2.382 1.00 0.00 H new ATOM 0 HD2 LYS A 614 -5.810 -8.156 -0.401 1.00 0.00 H new ATOM 0 HD3 LYS A 614 -7.067 -8.531 0.762 1.00 0.00 H new ATOM 0 HE2 LYS A 614 -7.820 -6.211 0.798 1.00 0.00 H new ATOM 0 HE3 LYS A 614 -6.458 -5.703 -0.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 614 -7.522 -6.265 -2.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 614 -7.930 -7.806 -1.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 614 -8.921 -6.473 -1.093 1.00 0.00 H new ATOM 339 N HIS A 615 -2.064 -4.283 1.592 1.00 0.00 N ATOM 340 CA HIS A 615 -0.765 -3.907 2.140 1.00 0.00 C ATOM 341 C HIS A 615 -0.893 -2.710 3.078 1.00 0.00 C ATOM 342 O HIS A 615 -0.430 -2.750 4.217 1.00 0.00 O ATOM 343 CB HIS A 615 0.214 -3.587 1.006 1.00 0.00 C ATOM 344 CG HIS A 615 1.538 -3.071 1.479 1.00 0.00 C ATOM 345 ND1 HIS A 615 2.721 -3.765 1.363 1.00 0.00 N ATOM 346 CD2 HIS A 615 1.852 -1.893 2.076 1.00 0.00 C ATOM 347 CE1 HIS A 615 3.696 -3.005 1.880 1.00 0.00 C ATOM 348 NE2 HIS A 615 3.220 -1.858 2.326 1.00 0.00 N ATOM 0 H HIS A 615 -2.152 -4.149 0.585 1.00 0.00 H new ATOM 0 HA HIS A 615 -0.381 -4.750 2.714 1.00 0.00 H new ATOM 0 HB2 HIS A 615 0.376 -4.487 0.413 1.00 0.00 H new ATOM 0 HB3 HIS A 615 -0.239 -2.848 0.345 1.00 0.00 H new ATOM 0 HD1 HIS A 615 2.835 -4.693 0.956 1.00 0.00 H new ATOM 0 HD2 HIS A 615 1.151 -1.108 2.318 1.00 0.00 H new ATOM 0 HE1 HIS A 615 4.736 -3.294 1.926 1.00 0.00 H new ATOM 356 N ILE A 616 -1.522 -1.645 2.593 1.00 0.00 N ATOM 357 CA ILE A 616 -1.706 -0.438 3.391 1.00 0.00 C ATOM 358 C ILE A 616 -2.565 -0.718 4.621 1.00 0.00 C ATOM 359 O ILE A 616 -2.418 -0.065 5.654 1.00 0.00 O ATOM 360 CB ILE A 616 -2.356 0.692 2.567 1.00 0.00 C ATOM 361 CG1 ILE A 616 -1.556 0.947 1.288 1.00 0.00 C ATOM 362 CG2 ILE A 616 -2.454 1.967 3.393 1.00 0.00 C ATOM 363 CD1 ILE A 616 -2.341 1.681 0.222 1.00 0.00 C ATOM 0 H ILE A 616 -1.913 -1.593 1.652 1.00 0.00 H new ATOM 0 HA ILE A 616 -0.714 -0.116 3.709 1.00 0.00 H new ATOM 0 HB ILE A 616 -3.364 0.381 2.291 1.00 0.00 H new ATOM 0 HG12 ILE A 616 -0.665 1.525 1.535 1.00 0.00 H new ATOM 0 HG13 ILE A 616 -1.216 -0.007 0.885 1.00 0.00 H new ATOM 0 HG21 ILE A 616 -2.915 2.753 2.795 1.00 0.00 H new ATOM 0 HG22 ILE A 616 -3.062 1.781 4.279 1.00 0.00 H new ATOM 0 HG23 ILE A 616 -1.456 2.281 3.697 1.00 0.00 H new ATOM 0 HD11 ILE A 616 -1.713 1.828 -0.656 1.00 0.00 H new ATOM 0 HD12 ILE A 616 -3.218 1.094 -0.053 1.00 0.00 H new ATOM 0 HD13 ILE A 616 -2.659 2.650 0.607 1.00 0.00 H new ATOM 375 N LYS A 617 -3.465 -1.690 4.502 1.00 0.00 N ATOM 376 CA LYS A 617 -4.351 -2.053 5.603 1.00 0.00 C ATOM 377 C LYS A 617 -3.558 -2.383 6.866 1.00 0.00 C ATOM 378 O LYS A 617 -3.969 -2.037 7.974 1.00 0.00 O ATOM 379 CB LYS A 617 -5.223 -3.247 5.209 1.00 0.00 C ATOM 380 CG LYS A 617 -6.549 -2.851 4.579 1.00 0.00 C ATOM 381 CD LYS A 617 -7.656 -2.766 5.618 1.00 0.00 C ATOM 382 CE LYS A 617 -8.531 -4.010 5.607 1.00 0.00 C ATOM 383 NZ LYS A 617 -8.355 -4.824 6.842 1.00 0.00 N ATOM 0 H LYS A 617 -3.600 -2.240 3.654 1.00 0.00 H new ATOM 0 HA LYS A 617 -4.989 -1.195 5.815 1.00 0.00 H new ATOM 0 HB2 LYS A 617 -4.671 -3.874 4.509 1.00 0.00 H new ATOM 0 HB3 LYS A 617 -5.417 -3.852 6.094 1.00 0.00 H new ATOM 0 HG2 LYS A 617 -6.443 -1.888 4.080 1.00 0.00 H new ATOM 0 HG3 LYS A 617 -6.821 -3.578 3.814 1.00 0.00 H new ATOM 0 HD2 LYS A 617 -7.218 -2.637 6.608 1.00 0.00 H new ATOM 0 HD3 LYS A 617 -8.270 -1.887 5.425 1.00 0.00 H new ATOM 0 HE2 LYS A 617 -9.577 -3.717 5.511 1.00 0.00 H new ATOM 0 HE3 LYS A 617 -8.288 -4.617 4.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 617 -8.968 -5.663 6.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 617 -7.363 -5.125 6.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 617 -8.611 -4.254 7.673 1.00 0.00 H new ATOM 397 N THR A 618 -2.423 -3.053 6.694 1.00 0.00 N ATOM 398 CA THR A 618 -1.580 -3.425 7.826 1.00 0.00 C ATOM 399 C THR A 618 -0.842 -2.210 8.382 1.00 0.00 C ATOM 400 O THR A 618 -0.500 -2.167 9.564 1.00 0.00 O ATOM 401 CB THR A 618 -0.578 -4.507 7.416 1.00 0.00 C ATOM 402 OG1 THR A 618 0.092 -5.025 8.551 1.00 0.00 O ATOM 403 CG2 THR A 618 0.477 -4.019 6.446 1.00 0.00 C ATOM 0 H THR A 618 -2.066 -3.349 5.785 1.00 0.00 H new ATOM 0 HA THR A 618 -2.226 -3.822 8.609 1.00 0.00 H new ATOM 0 HB THR A 618 -1.174 -5.274 6.921 1.00 0.00 H new ATOM 0 HG1 THR A 618 0.727 -5.716 8.269 1.00 0.00 H new ATOM 0 HG21 THR A 618 1.152 -4.839 6.200 1.00 0.00 H new ATOM 0 HG22 THR A 618 -0.004 -3.659 5.536 1.00 0.00 H new ATOM 0 HG23 THR A 618 1.043 -3.207 6.903 1.00 0.00 H new ATOM 411 N HIS A 619 -0.599 -1.224 7.523 1.00 0.00 N ATOM 412 CA HIS A 619 0.098 -0.010 7.932 1.00 0.00 C ATOM 413 C HIS A 619 -0.735 0.785 8.932 1.00 0.00 C ATOM 414 O HIS A 619 -0.194 1.478 9.794 1.00 0.00 O ATOM 415 CB HIS A 619 0.418 0.857 6.712 1.00 0.00 C ATOM 416 CG HIS A 619 1.755 0.567 6.106 1.00 0.00 C ATOM 417 ND1 HIS A 619 2.852 0.153 6.829 1.00 0.00 N ATOM 418 CD2 HIS A 619 2.164 0.635 4.812 1.00 0.00 C ATOM 419 CE1 HIS A 619 3.869 -0.015 5.973 1.00 0.00 C ATOM 420 NE2 HIS A 619 3.503 0.264 4.737 1.00 0.00 N ATOM 0 H HIS A 619 -0.874 -1.242 6.541 1.00 0.00 H new ATOM 0 HA HIS A 619 1.031 -0.302 8.415 1.00 0.00 H new ATOM 0 HB2 HIS A 619 -0.354 0.707 5.957 1.00 0.00 H new ATOM 0 HB3 HIS A 619 0.380 1.907 7.003 1.00 0.00 H new ATOM 0 HD2 HIS A 619 1.548 0.930 3.975 1.00 0.00 H new ATOM 0 HE1 HIS A 619 4.860 -0.337 6.258 1.00 0.00 H new ATOM 0 HE2 HIS A 619 4.082 0.217 3.899 1.00 0.00 H new