USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=9 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 -166:sc= 0.588 USER MOD Set 1.2: A 602 CYS SG : rot -44:sc= -2.29! USER MOD Set 1.3: A 604 LYS NZ :NH3+ -103:sc= -0.4 (180deg=-2.1!) USER MOD Set 1.4: A 615 HIS : no HD1:sc= -0.627 K(o=-3.5,f=-5.9) USER MOD Set 1.5: A 619 HIS : no HE2:sc= -0.795 K(o=-3.5,f=-7.8) USER MOD Single : A 607 MET CE :methyl 175:sc= 0 (180deg=-0.0142) 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=-0.06) USER MOD Single : A 613 SER OG : rot 85:sc= 0.132 USER MOD Single : A 614 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 617 LYS NZ :NH3+ 156:sc= -0.0089 (180deg=-0.67) USER MOD Single : A 618 THR OG1 : rot 65:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 599 3.622 2.063 -2.216 1.00 0.00 N ATOM 78 CA CYS A 599 3.313 2.551 -0.877 1.00 0.00 C ATOM 79 C CYS A 599 4.133 3.800 -0.550 1.00 0.00 C ATOM 80 O CYS A 599 5.349 3.818 -0.740 1.00 0.00 O ATOM 81 CB CYS A 599 3.590 1.460 0.158 1.00 0.00 C ATOM 82 SG CYS A 599 3.296 1.969 1.868 1.00 0.00 S ATOM 0 HA CYS A 599 2.256 2.814 -0.846 1.00 0.00 H new ATOM 0 HB2 CYS A 599 2.964 0.596 -0.065 1.00 0.00 H new ATOM 0 HB3 CYS A 599 4.626 1.137 0.060 1.00 0.00 H new ATOM 0 HG CYS A 599 3.837 1.106 2.677 1.00 0.00 H new ATOM 87 N PRO A 600 3.478 4.865 -0.052 1.00 0.00 N ATOM 88 CA PRO A 600 4.156 6.114 0.297 1.00 0.00 C ATOM 89 C PRO A 600 4.812 6.055 1.673 1.00 0.00 C ATOM 90 O PRO A 600 5.806 6.735 1.927 1.00 0.00 O ATOM 91 CB PRO A 600 3.016 7.128 0.291 1.00 0.00 C ATOM 92 CG PRO A 600 1.820 6.346 0.714 1.00 0.00 C ATOM 93 CD PRO A 600 2.026 4.940 0.207 1.00 0.00 C ATOM 0 HA PRO A 600 4.969 6.351 -0.390 1.00 0.00 H new ATOM 0 HB2 PRO A 600 3.214 7.952 0.976 1.00 0.00 H new ATOM 0 HB3 PRO A 600 2.876 7.563 -0.699 1.00 0.00 H new ATOM 0 HG2 PRO A 600 1.714 6.356 1.799 1.00 0.00 H new ATOM 0 HG3 PRO A 600 0.908 6.778 0.301 1.00 0.00 H new ATOM 0 HD2 PRO A 600 1.713 4.200 0.943 1.00 0.00 H new ATOM 0 HD3 PRO A 600 1.448 4.753 -0.698 1.00 0.00 H new ATOM 101 N GLU A 601 4.246 5.241 2.558 1.00 0.00 N ATOM 102 CA GLU A 601 4.772 5.095 3.911 1.00 0.00 C ATOM 103 C GLU A 601 6.089 4.323 3.914 1.00 0.00 C ATOM 104 O GLU A 601 6.900 4.468 4.828 1.00 0.00 O ATOM 105 CB GLU A 601 3.750 4.385 4.802 1.00 0.00 C ATOM 106 CG GLU A 601 2.404 5.088 4.859 1.00 0.00 C ATOM 107 CD GLU A 601 1.424 4.394 5.785 1.00 0.00 C ATOM 108 OE1 GLU A 601 1.667 4.388 7.010 1.00 0.00 O ATOM 109 OE2 GLU A 601 0.412 3.859 5.285 1.00 0.00 O ATOM 0 H GLU A 601 3.422 4.672 2.363 1.00 0.00 H new ATOM 0 HA GLU A 601 4.962 6.093 4.305 1.00 0.00 H new ATOM 0 HB2 GLU A 601 3.605 3.369 4.436 1.00 0.00 H new ATOM 0 HB3 GLU A 601 4.153 4.306 5.812 1.00 0.00 H new ATOM 0 HG2 GLU A 601 2.548 6.116 5.193 1.00 0.00 H new ATOM 0 HG3 GLU A 601 1.980 5.135 3.856 1.00 0.00 H new ATOM 116 N CYS A 602 6.296 3.503 2.888 1.00 0.00 N ATOM 117 CA CYS A 602 7.515 2.711 2.779 1.00 0.00 C ATOM 118 C CYS A 602 8.067 2.772 1.356 1.00 0.00 C ATOM 119 O CYS A 602 7.475 3.401 0.480 1.00 0.00 O ATOM 120 CB CYS A 602 7.242 1.260 3.192 1.00 0.00 C ATOM 121 SG CYS A 602 6.233 0.325 2.018 1.00 0.00 S ATOM 0 H CYS A 602 5.636 3.370 2.122 1.00 0.00 H new ATOM 0 HA CYS A 602 8.264 3.128 3.453 1.00 0.00 H new ATOM 0 HB2 CYS A 602 8.195 0.747 3.322 1.00 0.00 H new ATOM 0 HB3 CYS A 602 6.744 1.259 4.162 1.00 0.00 H new ATOM 0 HG CYS A 602 5.236 1.059 1.622 1.00 0.00 H new ATOM 126 N PRO A 603 9.215 2.121 1.105 1.00 0.00 N ATOM 127 CA PRO A 603 9.841 2.109 -0.207 1.00 0.00 C ATOM 128 C PRO A 603 9.359 0.954 -1.080 1.00 0.00 C ATOM 129 O PRO A 603 9.600 0.936 -2.287 1.00 0.00 O ATOM 130 CB PRO A 603 11.323 1.955 0.131 1.00 0.00 C ATOM 131 CG PRO A 603 11.369 1.246 1.452 1.00 0.00 C ATOM 132 CD PRO A 603 9.996 1.349 2.079 1.00 0.00 C ATOM 0 HA PRO A 603 9.606 3.002 -0.787 1.00 0.00 H new ATOM 0 HB2 PRO A 603 11.842 1.383 -0.638 1.00 0.00 H new ATOM 0 HB3 PRO A 603 11.813 2.927 0.191 1.00 0.00 H new ATOM 0 HG2 PRO A 603 11.649 0.202 1.316 1.00 0.00 H new ATOM 0 HG3 PRO A 603 12.120 1.696 2.101 1.00 0.00 H new ATOM 0 HD2 PRO A 603 9.560 0.364 2.249 1.00 0.00 H new ATOM 0 HD3 PRO A 603 10.036 1.851 3.046 1.00 0.00 H new ATOM 140 N LYS A 604 8.674 -0.009 -0.468 1.00 0.00 N ATOM 141 CA LYS A 604 8.159 -1.162 -1.198 1.00 0.00 C ATOM 142 C LYS A 604 7.233 -0.719 -2.328 1.00 0.00 C ATOM 143 O LYS A 604 6.562 0.309 -2.227 1.00 0.00 O ATOM 144 CB LYS A 604 7.413 -2.101 -0.245 1.00 0.00 C ATOM 145 CG LYS A 604 7.995 -3.503 -0.196 1.00 0.00 C ATOM 146 CD LYS A 604 7.222 -4.394 0.763 1.00 0.00 C ATOM 147 CE LYS A 604 7.651 -4.165 2.203 1.00 0.00 C ATOM 148 NZ LYS A 604 6.925 -3.022 2.824 1.00 0.00 N ATOM 0 H LYS A 604 8.464 -0.013 0.530 1.00 0.00 H new ATOM 0 HA LYS A 604 9.004 -1.695 -1.634 1.00 0.00 H new ATOM 0 HB2 LYS A 604 7.428 -1.675 0.758 1.00 0.00 H new ATOM 0 HB3 LYS A 604 6.368 -2.160 -0.550 1.00 0.00 H new ATOM 0 HG2 LYS A 604 7.978 -3.940 -1.194 1.00 0.00 H new ATOM 0 HG3 LYS A 604 9.039 -3.454 0.113 1.00 0.00 H new ATOM 0 HD2 LYS A 604 6.155 -4.197 0.664 1.00 0.00 H new ATOM 0 HD3 LYS A 604 7.379 -5.439 0.497 1.00 0.00 H new ATOM 0 HE2 LYS A 604 7.469 -5.069 2.784 1.00 0.00 H new ATOM 0 HE3 LYS A 604 8.724 -3.975 2.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 604 7.550 -2.191 2.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 604 6.082 -2.798 2.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 604 6.636 -3.278 3.790 1.00 0.00 H new ATOM 162 N ARG A 605 7.203 -1.499 -3.404 1.00 0.00 N ATOM 163 CA ARG A 605 6.361 -1.184 -4.552 1.00 0.00 C ATOM 164 C ARG A 605 5.319 -2.274 -4.780 1.00 0.00 C ATOM 165 O ARG A 605 5.492 -3.413 -4.347 1.00 0.00 O ATOM 166 CB ARG A 605 7.217 -1.011 -5.807 1.00 0.00 C ATOM 167 CG ARG A 605 8.221 0.126 -5.707 1.00 0.00 C ATOM 168 CD ARG A 605 8.319 0.901 -7.011 1.00 0.00 C ATOM 169 NE ARG A 605 8.768 0.059 -8.117 1.00 0.00 N ATOM 170 CZ ARG A 605 8.599 0.367 -9.401 1.00 0.00 C ATOM 171 NH1 ARG A 605 7.992 1.496 -9.745 1.00 0.00 N ATOM 172 NH2 ARG A 605 9.039 -0.456 -10.343 1.00 0.00 N ATOM 0 H ARG A 605 7.752 -2.353 -3.505 1.00 0.00 H new ATOM 0 HA ARG A 605 5.842 -0.249 -4.343 1.00 0.00 H new ATOM 0 HB2 ARG A 605 7.752 -1.940 -6.003 1.00 0.00 H new ATOM 0 HB3 ARG A 605 6.563 -0.833 -6.661 1.00 0.00 H new ATOM 0 HG2 ARG A 605 7.928 0.801 -4.903 1.00 0.00 H new ATOM 0 HG3 ARG A 605 9.201 -0.275 -5.446 1.00 0.00 H new ATOM 0 HD2 ARG A 605 7.346 1.328 -7.253 1.00 0.00 H new ATOM 0 HD3 ARG A 605 9.010 1.734 -6.886 1.00 0.00 H new ATOM 0 HE ARG A 605 9.239 -0.817 -7.892 1.00 0.00 H new ATOM 0 HH11 ARG A 605 7.652 2.133 -9.024 1.00 0.00 H new ATOM 0 HH12 ARG A 605 7.865 1.727 -10.730 1.00 0.00 H new ATOM 0 HH21 ARG A 605 9.507 -1.325 -10.084 1.00 0.00 H new ATOM 0 HH22 ARG A 605 8.910 -0.221 -11.327 1.00 0.00 H new ATOM 186 N PHE A 606 4.236 -1.915 -5.462 1.00 0.00 N ATOM 187 CA PHE A 606 3.163 -2.862 -5.747 1.00 0.00 C ATOM 188 C PHE A 606 2.686 -2.731 -7.190 1.00 0.00 C ATOM 189 O PHE A 606 2.471 -3.731 -7.875 1.00 0.00 O ATOM 190 CB PHE A 606 1.991 -2.639 -4.790 1.00 0.00 C ATOM 191 CG PHE A 606 2.241 -3.163 -3.404 1.00 0.00 C ATOM 192 CD1 PHE A 606 3.178 -2.559 -2.581 1.00 0.00 C ATOM 193 CD2 PHE A 606 1.539 -4.257 -2.926 1.00 0.00 C ATOM 194 CE1 PHE A 606 3.410 -3.039 -1.306 1.00 0.00 C ATOM 195 CE2 PHE A 606 1.767 -4.741 -1.652 1.00 0.00 C ATOM 196 CZ PHE A 606 2.704 -4.131 -0.841 1.00 0.00 C ATOM 0 H PHE A 606 4.078 -0.976 -5.827 1.00 0.00 H new ATOM 0 HA PHE A 606 3.556 -3.869 -5.604 1.00 0.00 H new ATOM 0 HB2 PHE A 606 1.777 -1.572 -4.733 1.00 0.00 H new ATOM 0 HB3 PHE A 606 1.103 -3.121 -5.198 1.00 0.00 H new ATOM 0 HD1 PHE A 606 3.733 -1.704 -2.940 1.00 0.00 H new ATOM 0 HD2 PHE A 606 0.805 -4.737 -3.556 1.00 0.00 H new ATOM 0 HE1 PHE A 606 4.143 -2.560 -0.674 1.00 0.00 H new ATOM 0 HE2 PHE A 606 1.213 -5.595 -1.291 1.00 0.00 H new ATOM 0 HZ PHE A 606 2.884 -4.507 0.155 1.00 0.00 H new ATOM 206 N MET A 607 2.521 -1.493 -7.646 1.00 0.00 N ATOM 207 CA MET A 607 2.067 -1.231 -9.008 1.00 0.00 C ATOM 208 C MET A 607 0.634 -1.712 -9.204 1.00 0.00 C ATOM 209 O MET A 607 0.248 -2.118 -10.301 1.00 0.00 O ATOM 210 CB MET A 607 2.991 -1.912 -10.021 1.00 0.00 C ATOM 211 CG MET A 607 4.462 -1.594 -9.813 1.00 0.00 C ATOM 212 SD MET A 607 5.494 -2.147 -11.184 1.00 0.00 S ATOM 213 CE MET A 607 5.828 -0.592 -12.006 1.00 0.00 C ATOM 0 H MET A 607 2.695 -0.655 -7.092 1.00 0.00 H new ATOM 0 HA MET A 607 2.096 -0.154 -9.172 1.00 0.00 H new ATOM 0 HB2 MET A 607 2.849 -2.991 -9.961 1.00 0.00 H new ATOM 0 HB3 MET A 607 2.701 -1.608 -11.027 1.00 0.00 H new ATOM 0 HG2 MET A 607 4.582 -0.518 -9.684 1.00 0.00 H new ATOM 0 HG3 MET A 607 4.805 -2.066 -8.892 1.00 0.00 H new ATOM 0 HE1 MET A 607 6.529 -0.756 -12.825 1.00 0.00 H new ATOM 0 HE2 MET A 607 4.898 -0.182 -12.401 1.00 0.00 H new ATOM 0 HE3 MET A 607 6.260 0.111 -11.294 1.00 0.00 H new ATOM 223 N ARG A 608 -0.152 -1.663 -8.134 1.00 0.00 N ATOM 224 CA ARG A 608 -1.544 -2.093 -8.185 1.00 0.00 C ATOM 225 C ARG A 608 -2.333 -1.513 -7.015 1.00 0.00 C ATOM 226 O ARG A 608 -2.280 -2.033 -5.900 1.00 0.00 O ATOM 227 CB ARG A 608 -1.630 -3.620 -8.168 1.00 0.00 C ATOM 228 CG ARG A 608 -2.892 -4.165 -8.818 1.00 0.00 C ATOM 229 CD ARG A 608 -2.627 -4.643 -10.237 1.00 0.00 C ATOM 230 NE ARG A 608 -2.897 -3.601 -11.225 1.00 0.00 N ATOM 231 CZ ARG A 608 -2.527 -3.675 -12.501 1.00 0.00 C ATOM 232 NH1 ARG A 608 -1.871 -4.739 -12.948 1.00 0.00 N ATOM 233 NH2 ARG A 608 -2.814 -2.683 -13.333 1.00 0.00 N ATOM 0 H ARG A 608 0.152 -1.329 -7.219 1.00 0.00 H new ATOM 0 HA ARG A 608 -1.980 -1.724 -9.113 1.00 0.00 H new ATOM 0 HB2 ARG A 608 -0.760 -4.030 -8.681 1.00 0.00 H new ATOM 0 HB3 ARG A 608 -1.584 -3.967 -7.136 1.00 0.00 H new ATOM 0 HG2 ARG A 608 -3.282 -4.990 -8.222 1.00 0.00 H new ATOM 0 HG3 ARG A 608 -3.659 -3.391 -8.831 1.00 0.00 H new ATOM 0 HD2 ARG A 608 -1.589 -4.964 -10.323 1.00 0.00 H new ATOM 0 HD3 ARG A 608 -3.249 -5.513 -10.449 1.00 0.00 H new ATOM 0 HE ARG A 608 -3.399 -2.768 -10.918 1.00 0.00 H new ATOM 0 HH11 ARG A 608 -1.648 -5.505 -12.312 1.00 0.00 H new ATOM 0 HH12 ARG A 608 -1.590 -4.791 -13.927 1.00 0.00 H new ATOM 0 HH21 ARG A 608 -3.318 -1.863 -12.995 1.00 0.00 H new ATOM 0 HH22 ARG A 608 -2.530 -2.740 -14.311 1.00 0.00 H new ATOM 247 N SER A 609 -3.062 -0.433 -7.276 1.00 0.00 N ATOM 248 CA SER A 609 -3.860 0.220 -6.244 1.00 0.00 C ATOM 249 C SER A 609 -4.873 -0.748 -5.639 1.00 0.00 C ATOM 250 O SER A 609 -5.261 -0.609 -4.479 1.00 0.00 O ATOM 251 CB SER A 609 -4.585 1.435 -6.825 1.00 0.00 C ATOM 252 OG SER A 609 -5.356 2.092 -5.833 1.00 0.00 O ATOM 0 H SER A 609 -3.117 0.009 -8.194 1.00 0.00 H new ATOM 0 HA SER A 609 -3.185 0.549 -5.454 1.00 0.00 H new ATOM 0 HB2 SER A 609 -3.858 2.130 -7.244 1.00 0.00 H new ATOM 0 HB3 SER A 609 -5.232 1.119 -7.643 1.00 0.00 H new ATOM 0 HG SER A 609 -5.808 2.866 -6.229 1.00 0.00 H new ATOM 258 N ASP A 610 -5.298 -1.727 -6.431 1.00 0.00 N ATOM 259 CA ASP A 610 -6.267 -2.715 -5.970 1.00 0.00 C ATOM 260 C ASP A 610 -5.731 -3.486 -4.767 1.00 0.00 C ATOM 261 O ASP A 610 -6.427 -3.653 -3.765 1.00 0.00 O ATOM 262 CB ASP A 610 -6.614 -3.684 -7.103 1.00 0.00 C ATOM 263 CG ASP A 610 -8.030 -3.495 -7.612 1.00 0.00 C ATOM 264 OD1 ASP A 610 -8.978 -3.789 -6.854 1.00 0.00 O ATOM 265 OD2 ASP A 610 -8.190 -3.052 -8.769 1.00 0.00 O ATOM 0 H ASP A 610 -4.987 -1.857 -7.394 1.00 0.00 H new ATOM 0 HA ASP A 610 -7.170 -2.187 -5.663 1.00 0.00 H new ATOM 0 HB2 ASP A 610 -5.913 -3.543 -7.926 1.00 0.00 H new ATOM 0 HB3 ASP A 610 -6.491 -4.708 -6.752 1.00 0.00 H new ATOM 270 N HIS A 611 -4.492 -3.954 -4.873 1.00 0.00 N ATOM 271 CA HIS A 611 -3.867 -4.707 -3.798 1.00 0.00 C ATOM 272 C HIS A 611 -3.118 -3.782 -2.846 1.00 0.00 C ATOM 273 O HIS A 611 -3.085 -4.014 -1.638 1.00 0.00 O ATOM 274 CB HIS A 611 -2.912 -5.757 -4.367 1.00 0.00 C ATOM 275 CG HIS A 611 -3.595 -7.023 -4.786 1.00 0.00 C ATOM 276 ND1 HIS A 611 -4.802 -7.061 -5.446 1.00 0.00 N ATOM 277 CD2 HIS A 611 -3.213 -8.316 -4.627 1.00 0.00 C ATOM 278 CE1 HIS A 611 -5.112 -8.347 -5.662 1.00 0.00 C ATOM 279 NE2 HIS A 611 -4.179 -9.149 -5.184 1.00 0.00 N ATOM 0 H HIS A 611 -3.902 -3.824 -5.695 1.00 0.00 H new ATOM 0 HA HIS A 611 -4.655 -5.211 -3.238 1.00 0.00 H new ATOM 0 HB2 HIS A 611 -2.390 -5.334 -5.225 1.00 0.00 H new ATOM 0 HB3 HIS A 611 -2.156 -5.992 -3.618 1.00 0.00 H new ATOM 0 HD2 HIS A 611 -2.304 -8.646 -4.145 1.00 0.00 H new ATOM 0 HE1 HIS A 611 -6.008 -8.683 -6.162 1.00 0.00 H new ATOM 0 HE2 HIS A 611 -4.168 -10.168 -5.216 1.00 0.00 H new ATOM 287 N LEU A 612 -2.522 -2.732 -3.398 1.00 0.00 N ATOM 288 CA LEU A 612 -1.778 -1.768 -2.596 1.00 0.00 C ATOM 289 C LEU A 612 -2.667 -1.160 -1.513 1.00 0.00 C ATOM 290 O LEU A 612 -2.174 -0.642 -0.511 1.00 0.00 O ATOM 291 CB LEU A 612 -1.207 -0.664 -3.492 1.00 0.00 C ATOM 292 CG LEU A 612 -0.297 0.349 -2.791 1.00 0.00 C ATOM 293 CD1 LEU A 612 -1.122 1.365 -2.013 1.00 0.00 C ATOM 294 CD2 LEU A 612 0.689 -0.359 -1.871 1.00 0.00 C ATOM 0 H LEU A 612 -2.539 -2.526 -4.397 1.00 0.00 H new ATOM 0 HA LEU A 612 -0.955 -2.291 -2.109 1.00 0.00 H new ATOM 0 HB2 LEU A 612 -0.646 -1.131 -4.301 1.00 0.00 H new ATOM 0 HB3 LEU A 612 -2.037 -0.125 -3.949 1.00 0.00 H new ATOM 0 HG LEU A 612 0.270 0.882 -3.554 1.00 0.00 H new ATOM 0 HD11 LEU A 612 -0.456 2.075 -1.523 1.00 0.00 H new ATOM 0 HD12 LEU A 612 -1.782 1.899 -2.697 1.00 0.00 H new ATOM 0 HD13 LEU A 612 -1.720 0.849 -1.261 1.00 0.00 H new ATOM 0 HD21 LEU A 612 1.326 0.379 -1.383 1.00 0.00 H new ATOM 0 HD22 LEU A 612 0.141 -0.922 -1.115 1.00 0.00 H new ATOM 0 HD23 LEU A 612 1.306 -1.041 -2.455 1.00 0.00 H new ATOM 306 N SER A 613 -3.981 -1.231 -1.717 1.00 0.00 N ATOM 307 CA SER A 613 -4.933 -0.690 -0.754 1.00 0.00 C ATOM 308 C SER A 613 -4.915 -1.500 0.538 1.00 0.00 C ATOM 309 O SER A 613 -5.013 -0.944 1.632 1.00 0.00 O ATOM 310 CB SER A 613 -6.343 -0.685 -1.347 1.00 0.00 C ATOM 311 OG SER A 613 -6.625 0.551 -1.982 1.00 0.00 O ATOM 0 H SER A 613 -4.408 -1.657 -2.539 1.00 0.00 H new ATOM 0 HA SER A 613 -4.640 0.335 -0.525 1.00 0.00 H new ATOM 0 HB2 SER A 613 -6.441 -1.498 -2.067 1.00 0.00 H new ATOM 0 HB3 SER A 613 -7.073 -0.867 -0.559 1.00 0.00 H new ATOM 0 HG SER A 613 -6.288 0.531 -2.902 1.00 0.00 H new ATOM 317 N LYS A 614 -4.789 -2.816 0.403 1.00 0.00 N ATOM 318 CA LYS A 614 -4.757 -3.703 1.560 1.00 0.00 C ATOM 319 C LYS A 614 -3.473 -3.507 2.361 1.00 0.00 C ATOM 320 O LYS A 614 -3.460 -3.662 3.582 1.00 0.00 O ATOM 321 CB LYS A 614 -4.880 -5.162 1.113 1.00 0.00 C ATOM 322 CG LYS A 614 -6.173 -5.827 1.558 1.00 0.00 C ATOM 323 CD LYS A 614 -6.052 -6.397 2.962 1.00 0.00 C ATOM 324 CE LYS A 614 -7.393 -6.404 3.678 1.00 0.00 C ATOM 325 NZ LYS A 614 -8.028 -7.751 3.655 1.00 0.00 N ATOM 0 H LYS A 614 -4.707 -3.292 -0.496 1.00 0.00 H new ATOM 0 HA LYS A 614 -5.603 -3.455 2.201 1.00 0.00 H new ATOM 0 HB2 LYS A 614 -4.813 -5.207 0.026 1.00 0.00 H new ATOM 0 HB3 LYS A 614 -4.036 -5.727 1.508 1.00 0.00 H new ATOM 0 HG2 LYS A 614 -6.986 -5.101 1.528 1.00 0.00 H new ATOM 0 HG3 LYS A 614 -6.432 -6.625 0.861 1.00 0.00 H new ATOM 0 HD2 LYS A 614 -5.660 -7.413 2.911 1.00 0.00 H new ATOM 0 HD3 LYS A 614 -5.336 -5.808 3.535 1.00 0.00 H new ATOM 0 HE2 LYS A 614 -7.254 -6.086 4.711 1.00 0.00 H new ATOM 0 HE3 LYS A 614 -8.059 -5.681 3.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 614 -8.940 -7.713 4.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 614 -8.184 -8.045 2.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 614 -7.404 -8.437 4.126 1.00 0.00 H new ATOM 339 N HIS A 615 -2.394 -3.167 1.663 1.00 0.00 N ATOM 340 CA HIS A 615 -1.103 -2.951 2.306 1.00 0.00 C ATOM 341 C HIS A 615 -1.137 -1.722 3.209 1.00 0.00 C ATOM 342 O HIS A 615 -0.541 -1.715 4.286 1.00 0.00 O ATOM 343 CB HIS A 615 -0.006 -2.792 1.251 1.00 0.00 C ATOM 344 CG HIS A 615 1.369 -2.673 1.831 1.00 0.00 C ATOM 345 ND1 HIS A 615 2.124 -3.748 2.244 1.00 0.00 N ATOM 346 CD2 HIS A 615 2.127 -1.571 2.062 1.00 0.00 C ATOM 347 CE1 HIS A 615 3.291 -3.278 2.705 1.00 0.00 C ATOM 348 NE2 HIS A 615 3.344 -1.963 2.616 1.00 0.00 N ATOM 0 H HIS A 615 -2.388 -3.035 0.652 1.00 0.00 H new ATOM 0 HA HIS A 615 -0.885 -3.823 2.923 1.00 0.00 H new ATOM 0 HB2 HIS A 615 -0.034 -3.648 0.577 1.00 0.00 H new ATOM 0 HB3 HIS A 615 -0.216 -1.907 0.651 1.00 0.00 H new ATOM 0 HD2 HIS A 615 1.834 -0.553 1.850 1.00 0.00 H new ATOM 0 HE1 HIS A 615 4.085 -3.896 3.098 1.00 0.00 H new ATOM 0 HE2 HIS A 615 4.116 -1.358 2.895 1.00 0.00 H new ATOM 356 N ILE A 616 -1.838 -0.684 2.764 1.00 0.00 N ATOM 357 CA ILE A 616 -1.946 0.549 3.536 1.00 0.00 C ATOM 358 C ILE A 616 -2.761 0.330 4.806 1.00 0.00 C ATOM 359 O ILE A 616 -2.504 0.954 5.836 1.00 0.00 O ATOM 360 CB ILE A 616 -2.594 1.679 2.710 1.00 0.00 C ATOM 361 CG1 ILE A 616 -1.883 1.831 1.364 1.00 0.00 C ATOM 362 CG2 ILE A 616 -2.556 2.990 3.482 1.00 0.00 C ATOM 363 CD1 ILE A 616 -2.756 2.432 0.284 1.00 0.00 C ATOM 0 H ILE A 616 -2.339 -0.672 1.875 1.00 0.00 H new ATOM 0 HA ILE A 616 -0.931 0.844 3.803 1.00 0.00 H new ATOM 0 HB ILE A 616 -3.636 1.418 2.523 1.00 0.00 H new ATOM 0 HG12 ILE A 616 -1.001 2.457 1.497 1.00 0.00 H new ATOM 0 HG13 ILE A 616 -1.533 0.853 1.035 1.00 0.00 H new ATOM 0 HG21 ILE A 616 -3.017 3.777 2.885 1.00 0.00 H new ATOM 0 HG22 ILE A 616 -3.103 2.877 4.418 1.00 0.00 H new ATOM 0 HG23 ILE A 616 -1.521 3.256 3.696 1.00 0.00 H new ATOM 0 HD11 ILE A 616 -2.187 2.510 -0.642 1.00 0.00 H new ATOM 0 HD12 ILE A 616 -3.626 1.795 0.123 1.00 0.00 H new ATOM 0 HD13 ILE A 616 -3.085 3.424 0.592 1.00 0.00 H new ATOM 375 N LYS A 617 -3.744 -0.561 4.727 1.00 0.00 N ATOM 376 CA LYS A 617 -4.594 -0.862 5.873 1.00 0.00 C ATOM 377 C LYS A 617 -3.768 -1.415 7.028 1.00 0.00 C ATOM 378 O LYS A 617 -4.089 -1.197 8.196 1.00 0.00 O ATOM 379 CB LYS A 617 -5.681 -1.864 5.479 1.00 0.00 C ATOM 380 CG LYS A 617 -6.984 -1.210 5.049 1.00 0.00 C ATOM 381 CD LYS A 617 -7.610 -1.934 3.868 1.00 0.00 C ATOM 382 CE LYS A 617 -8.575 -1.036 3.112 1.00 0.00 C ATOM 383 NZ LYS A 617 -7.890 0.154 2.536 1.00 0.00 N ATOM 0 H LYS A 617 -3.971 -1.086 3.883 1.00 0.00 H new ATOM 0 HA LYS A 617 -5.067 0.064 6.199 1.00 0.00 H new ATOM 0 HB2 LYS A 617 -5.311 -2.487 4.665 1.00 0.00 H new ATOM 0 HB3 LYS A 617 -5.877 -2.525 6.323 1.00 0.00 H new ATOM 0 HG2 LYS A 617 -7.683 -1.205 5.886 1.00 0.00 H new ATOM 0 HG3 LYS A 617 -6.799 -0.169 4.782 1.00 0.00 H new ATOM 0 HD2 LYS A 617 -6.826 -2.277 3.193 1.00 0.00 H new ATOM 0 HD3 LYS A 617 -8.137 -2.820 4.221 1.00 0.00 H new ATOM 0 HE2 LYS A 617 -9.049 -1.605 2.312 1.00 0.00 H new ATOM 0 HE3 LYS A 617 -9.368 -0.708 3.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 617 -8.436 0.510 1.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 617 -7.819 0.898 3.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 617 -6.936 -0.114 2.220 1.00 0.00 H new ATOM 397 N THR A 618 -2.699 -2.131 6.693 1.00 0.00 N ATOM 398 CA THR A 618 -1.823 -2.715 7.699 1.00 0.00 C ATOM 399 C THR A 618 -0.876 -1.662 8.267 1.00 0.00 C ATOM 400 O THR A 618 -0.479 -1.733 9.430 1.00 0.00 O ATOM 401 CB THR A 618 -1.023 -3.869 7.094 1.00 0.00 C ATOM 402 OG1 THR A 618 -0.937 -3.737 5.687 1.00 0.00 O ATOM 403 CG2 THR A 618 -1.617 -5.229 7.391 1.00 0.00 C ATOM 0 H THR A 618 -2.419 -2.320 5.730 1.00 0.00 H new ATOM 0 HA THR A 618 -2.440 -3.098 8.512 1.00 0.00 H new ATOM 0 HB THR A 618 -0.038 -3.811 7.557 1.00 0.00 H new ATOM 0 HG1 THR A 618 -0.429 -2.929 5.465 1.00 0.00 H new ATOM 0 HG21 THR A 618 -1.001 -6.003 6.933 1.00 0.00 H new ATOM 0 HG22 THR A 618 -1.651 -5.383 8.469 1.00 0.00 H new ATOM 0 HG23 THR A 618 -2.627 -5.281 6.985 1.00 0.00 H new ATOM 411 N HIS A 619 -0.520 -0.686 7.438 1.00 0.00 N ATOM 412 CA HIS A 619 0.378 0.383 7.857 1.00 0.00 C ATOM 413 C HIS A 619 -0.256 1.224 8.960 1.00 0.00 C ATOM 414 O HIS A 619 0.440 1.769 9.817 1.00 0.00 O ATOM 415 CB HIS A 619 0.737 1.272 6.664 1.00 0.00 C ATOM 416 CG HIS A 619 2.018 0.883 5.993 1.00 0.00 C ATOM 417 ND1 HIS A 619 3.138 0.452 6.669 1.00 0.00 N ATOM 418 CD2 HIS A 619 2.346 0.865 4.676 1.00 0.00 C ATOM 419 CE1 HIS A 619 4.090 0.192 5.763 1.00 0.00 C ATOM 420 NE2 HIS A 619 3.660 0.425 4.538 1.00 0.00 N ATOM 0 H HIS A 619 -0.840 -0.614 6.472 1.00 0.00 H new ATOM 0 HA HIS A 619 1.288 -0.072 8.249 1.00 0.00 H new ATOM 0 HB2 HIS A 619 -0.072 1.232 5.935 1.00 0.00 H new ATOM 0 HB3 HIS A 619 0.812 2.306 7.001 1.00 0.00 H new ATOM 0 HD1 HIS A 619 3.227 0.349 7.680 1.00 0.00 H new ATOM 0 HD2 HIS A 619 1.692 1.147 3.864 1.00 0.00 H new ATOM 0 HE1 HIS A 619 5.081 -0.162 6.004 1.00 0.00 H new