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 100:sc= -1.46 USER MOD Set 1.2: A 602 CYS SG : rot -178:sc= -1.94 USER MOD Set 1.3: A 615 HIS : no HE2:sc= -0.926 K(o=-6.2,f=-7.3) USER MOD Set 1.4: A 619 HIS : no HD1:sc= -1.87 K(o=-6.2,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 -87:sc= 0.369 USER MOD Single : A 614 LYS NZ :NH3+ -156:sc= -0.0717 (180deg=-0.43) 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 4.323 3.166 -1.922 1.00 0.00 N ATOM 78 CA CYS A 599 3.746 3.154 -0.581 1.00 0.00 C ATOM 79 C CYS A 599 4.181 4.387 0.211 1.00 0.00 C ATOM 80 O CYS A 599 5.328 4.824 0.113 1.00 0.00 O ATOM 81 CB CYS A 599 4.161 1.883 0.161 1.00 0.00 C ATOM 82 SG CYS A 599 2.806 1.065 1.035 1.00 0.00 S ATOM 0 HA CYS A 599 2.660 3.173 -0.678 1.00 0.00 H new ATOM 0 HB2 CYS A 599 4.594 1.183 -0.553 1.00 0.00 H new ATOM 0 HB3 CYS A 599 4.944 2.132 0.878 1.00 0.00 H new ATOM 0 HG CYS A 599 2.373 0.065 0.326 1.00 0.00 H new ATOM 87 N PRO A 600 3.267 4.969 1.008 1.00 0.00 N ATOM 88 CA PRO A 600 3.564 6.156 1.812 1.00 0.00 C ATOM 89 C PRO A 600 4.331 5.823 3.089 1.00 0.00 C ATOM 90 O PRO A 600 4.993 6.685 3.667 1.00 0.00 O ATOM 91 CB PRO A 600 2.175 6.695 2.148 1.00 0.00 C ATOM 92 CG PRO A 600 1.307 5.485 2.194 1.00 0.00 C ATOM 93 CD PRO A 600 1.871 4.519 1.184 1.00 0.00 C ATOM 0 HA PRO A 600 4.202 6.863 1.281 1.00 0.00 H new ATOM 0 HB2 PRO A 600 2.174 7.221 3.103 1.00 0.00 H new ATOM 0 HB3 PRO A 600 1.830 7.402 1.394 1.00 0.00 H new ATOM 0 HG2 PRO A 600 1.305 5.046 3.192 1.00 0.00 H new ATOM 0 HG3 PRO A 600 0.274 5.738 1.955 1.00 0.00 H new ATOM 0 HD2 PRO A 600 1.824 3.491 1.544 1.00 0.00 H new ATOM 0 HD3 PRO A 600 1.318 4.553 0.245 1.00 0.00 H new ATOM 101 N GLU A 601 4.235 4.571 3.526 1.00 0.00 N ATOM 102 CA GLU A 601 4.919 4.133 4.738 1.00 0.00 C ATOM 103 C GLU A 601 6.224 3.412 4.407 1.00 0.00 C ATOM 104 O GLU A 601 7.155 3.398 5.213 1.00 0.00 O ATOM 105 CB GLU A 601 4.008 3.216 5.557 1.00 0.00 C ATOM 106 CG GLU A 601 3.179 3.955 6.595 1.00 0.00 C ATOM 107 CD GLU A 601 3.796 3.902 7.979 1.00 0.00 C ATOM 108 OE1 GLU A 601 4.515 2.924 8.271 1.00 0.00 O ATOM 109 OE2 GLU A 601 3.558 4.839 8.770 1.00 0.00 O ATOM 0 H GLU A 601 3.692 3.844 3.061 1.00 0.00 H new ATOM 0 HA GLU A 601 5.160 5.019 5.326 1.00 0.00 H new ATOM 0 HB2 GLU A 601 3.339 2.684 4.881 1.00 0.00 H new ATOM 0 HB3 GLU A 601 4.618 2.465 6.059 1.00 0.00 H new ATOM 0 HG2 GLU A 601 3.066 4.996 6.291 1.00 0.00 H new ATOM 0 HG3 GLU A 601 2.179 3.523 6.630 1.00 0.00 H new ATOM 116 N CYS A 602 6.289 2.817 3.220 1.00 0.00 N ATOM 117 CA CYS A 602 7.483 2.101 2.790 1.00 0.00 C ATOM 118 C CYS A 602 7.853 2.478 1.359 1.00 0.00 C ATOM 119 O CYS A 602 7.129 3.221 0.697 1.00 0.00 O ATOM 120 CB CYS A 602 7.272 0.587 2.906 1.00 0.00 C ATOM 121 SG CYS A 602 6.104 -0.100 1.711 1.00 0.00 S ATOM 0 H CYS A 602 5.529 2.817 2.540 1.00 0.00 H new ATOM 0 HA CYS A 602 8.306 2.388 3.444 1.00 0.00 H new ATOM 0 HB2 CYS A 602 8.233 0.088 2.783 1.00 0.00 H new ATOM 0 HB3 CYS A 602 6.920 0.358 3.912 1.00 0.00 H new ATOM 0 HG CYS A 602 5.968 -1.376 1.921 1.00 0.00 H new ATOM 126 N PRO A 603 8.993 1.973 0.864 1.00 0.00 N ATOM 127 CA PRO A 603 9.466 2.259 -0.480 1.00 0.00 C ATOM 128 C PRO A 603 8.978 1.244 -1.514 1.00 0.00 C ATOM 129 O PRO A 603 9.269 1.373 -2.703 1.00 0.00 O ATOM 130 CB PRO A 603 10.982 2.179 -0.317 1.00 0.00 C ATOM 131 CG PRO A 603 11.217 1.221 0.813 1.00 0.00 C ATOM 132 CD PRO A 603 9.920 1.089 1.581 1.00 0.00 C ATOM 0 HA PRO A 603 9.101 3.216 -0.852 1.00 0.00 H new ATOM 0 HB2 PRO A 603 11.457 1.828 -1.233 1.00 0.00 H new ATOM 0 HB3 PRO A 603 11.404 3.159 -0.094 1.00 0.00 H new ATOM 0 HG2 PRO A 603 11.536 0.251 0.432 1.00 0.00 H new ATOM 0 HG3 PRO A 603 12.012 1.585 1.464 1.00 0.00 H new ATOM 0 HD2 PRO A 603 9.564 0.059 1.589 1.00 0.00 H new ATOM 0 HD3 PRO A 603 10.039 1.394 2.621 1.00 0.00 H new ATOM 140 N LYS A 604 8.237 0.237 -1.059 1.00 0.00 N ATOM 141 CA LYS A 604 7.716 -0.790 -1.955 1.00 0.00 C ATOM 142 C LYS A 604 6.803 -0.178 -3.012 1.00 0.00 C ATOM 143 O LYS A 604 6.313 0.939 -2.852 1.00 0.00 O ATOM 144 CB LYS A 604 6.956 -1.855 -1.163 1.00 0.00 C ATOM 145 CG LYS A 604 7.821 -2.599 -0.159 1.00 0.00 C ATOM 146 CD LYS A 604 8.198 -3.983 -0.663 1.00 0.00 C ATOM 147 CE LYS A 604 8.866 -4.809 0.425 1.00 0.00 C ATOM 148 NZ LYS A 604 9.375 -6.108 -0.096 1.00 0.00 N ATOM 0 H LYS A 604 7.985 0.111 -0.079 1.00 0.00 H new ATOM 0 HA LYS A 604 8.562 -1.258 -2.458 1.00 0.00 H new ATOM 0 HB2 LYS A 604 6.128 -1.382 -0.636 1.00 0.00 H new ATOM 0 HB3 LYS A 604 6.522 -2.573 -1.859 1.00 0.00 H new ATOM 0 HG2 LYS A 604 8.726 -2.024 0.039 1.00 0.00 H new ATOM 0 HG3 LYS A 604 7.287 -2.689 0.787 1.00 0.00 H new ATOM 0 HD2 LYS A 604 7.305 -4.499 -1.016 1.00 0.00 H new ATOM 0 HD3 LYS A 604 8.871 -3.890 -1.516 1.00 0.00 H new ATOM 0 HE2 LYS A 604 9.692 -4.242 0.855 1.00 0.00 H new ATOM 0 HE3 LYS A 604 8.153 -4.995 1.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 604 9.823 -6.640 0.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 604 8.584 -6.660 -0.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 604 10.074 -5.931 -0.845 1.00 0.00 H new ATOM 162 N ARG A 605 6.578 -0.920 -4.091 1.00 0.00 N ATOM 163 CA ARG A 605 5.723 -0.453 -5.177 1.00 0.00 C ATOM 164 C ARG A 605 4.785 -1.561 -5.643 1.00 0.00 C ATOM 165 O ARG A 605 5.127 -2.742 -5.588 1.00 0.00 O ATOM 166 CB ARG A 605 6.574 0.044 -6.347 1.00 0.00 C ATOM 167 CG ARG A 605 7.571 1.124 -5.956 1.00 0.00 C ATOM 168 CD ARG A 605 8.676 1.265 -6.991 1.00 0.00 C ATOM 169 NE ARG A 605 8.974 2.665 -7.284 1.00 0.00 N ATOM 170 CZ ARG A 605 9.490 3.515 -6.398 1.00 0.00 C ATOM 171 NH1 ARG A 605 9.766 3.112 -5.164 1.00 0.00 N ATOM 172 NH2 ARG A 605 9.730 4.772 -6.747 1.00 0.00 N ATOM 0 H ARG A 605 6.976 -1.848 -4.237 1.00 0.00 H new ATOM 0 HA ARG A 605 5.119 0.374 -4.803 1.00 0.00 H new ATOM 0 HB2 ARG A 605 7.114 -0.799 -6.777 1.00 0.00 H new ATOM 0 HB3 ARG A 605 5.917 0.432 -7.125 1.00 0.00 H new ATOM 0 HG2 ARG A 605 7.052 2.076 -5.844 1.00 0.00 H new ATOM 0 HG3 ARG A 605 8.008 0.883 -4.987 1.00 0.00 H new ATOM 0 HD2 ARG A 605 9.577 0.770 -6.629 1.00 0.00 H new ATOM 0 HD3 ARG A 605 8.380 0.757 -7.909 1.00 0.00 H new ATOM 0 HE ARG A 605 8.775 3.012 -8.222 1.00 0.00 H new ATOM 0 HH11 ARG A 605 9.583 2.147 -4.890 1.00 0.00 H new ATOM 0 HH12 ARG A 605 10.161 3.768 -4.490 1.00 0.00 H new ATOM 0 HH21 ARG A 605 9.519 5.088 -7.694 1.00 0.00 H new ATOM 0 HH22 ARG A 605 10.125 5.423 -6.069 1.00 0.00 H new ATOM 186 N PHE A 606 3.596 -1.172 -6.095 1.00 0.00 N ATOM 187 CA PHE A 606 2.604 -2.133 -6.562 1.00 0.00 C ATOM 188 C PHE A 606 2.177 -1.827 -7.995 1.00 0.00 C ATOM 189 O PHE A 606 2.427 -0.737 -8.509 1.00 0.00 O ATOM 190 CB PHE A 606 1.381 -2.118 -5.642 1.00 0.00 C ATOM 191 CG PHE A 606 1.674 -2.571 -4.239 1.00 0.00 C ATOM 192 CD1 PHE A 606 2.609 -1.906 -3.461 1.00 0.00 C ATOM 193 CD2 PHE A 606 1.013 -3.662 -3.699 1.00 0.00 C ATOM 194 CE1 PHE A 606 2.879 -2.321 -2.171 1.00 0.00 C ATOM 195 CE2 PHE A 606 1.279 -4.082 -2.410 1.00 0.00 C ATOM 196 CZ PHE A 606 2.213 -3.411 -1.645 1.00 0.00 C ATOM 0 H PHE A 606 3.297 -0.198 -6.147 1.00 0.00 H new ATOM 0 HA PHE A 606 3.058 -3.124 -6.542 1.00 0.00 H new ATOM 0 HB2 PHE A 606 0.974 -1.107 -5.610 1.00 0.00 H new ATOM 0 HB3 PHE A 606 0.609 -2.759 -6.068 1.00 0.00 H new ATOM 0 HD1 PHE A 606 3.133 -1.054 -3.868 1.00 0.00 H new ATOM 0 HD2 PHE A 606 0.281 -4.190 -4.292 1.00 0.00 H new ATOM 0 HE1 PHE A 606 3.609 -1.794 -1.575 1.00 0.00 H new ATOM 0 HE2 PHE A 606 0.757 -4.934 -2.001 1.00 0.00 H new ATOM 0 HZ PHE A 606 2.422 -3.738 -0.637 1.00 0.00 H new ATOM 206 N MET A 607 1.527 -2.795 -8.632 1.00 0.00 N ATOM 207 CA MET A 607 1.061 -2.629 -10.005 1.00 0.00 C ATOM 208 C MET A 607 -0.465 -2.650 -10.075 1.00 0.00 C ATOM 209 O MET A 607 -1.042 -2.824 -11.148 1.00 0.00 O ATOM 210 CB MET A 607 1.638 -3.731 -10.896 1.00 0.00 C ATOM 211 CG MET A 607 2.971 -3.367 -11.529 1.00 0.00 C ATOM 212 SD MET A 607 3.137 -4.000 -13.209 1.00 0.00 S ATOM 213 CE MET A 607 3.894 -2.597 -14.025 1.00 0.00 C ATOM 0 H MET A 607 1.311 -3.703 -8.220 1.00 0.00 H new ATOM 0 HA MET A 607 1.407 -1.659 -10.363 1.00 0.00 H new ATOM 0 HB2 MET A 607 1.762 -4.638 -10.304 1.00 0.00 H new ATOM 0 HB3 MET A 607 0.922 -3.961 -11.685 1.00 0.00 H new ATOM 0 HG2 MET A 607 3.079 -2.282 -11.541 1.00 0.00 H new ATOM 0 HG3 MET A 607 3.780 -3.761 -10.915 1.00 0.00 H new ATOM 0 HE1 MET A 607 4.061 -2.834 -15.076 1.00 0.00 H new ATOM 0 HE2 MET A 607 3.235 -1.732 -13.948 1.00 0.00 H new ATOM 0 HE3 MET A 607 4.848 -2.370 -13.548 1.00 0.00 H new ATOM 223 N ARG A 608 -1.114 -2.469 -8.927 1.00 0.00 N ATOM 224 CA ARG A 608 -2.571 -2.467 -8.863 1.00 0.00 C ATOM 225 C ARG A 608 -3.055 -1.748 -7.607 1.00 0.00 C ATOM 226 O ARG A 608 -2.394 -1.781 -6.569 1.00 0.00 O ATOM 227 CB ARG A 608 -3.106 -3.901 -8.885 1.00 0.00 C ATOM 228 CG ARG A 608 -3.550 -4.367 -10.262 1.00 0.00 C ATOM 229 CD ARG A 608 -4.733 -3.558 -10.770 1.00 0.00 C ATOM 230 NE ARG A 608 -5.243 -4.072 -12.040 1.00 0.00 N ATOM 231 CZ ARG A 608 -4.638 -3.887 -13.211 1.00 0.00 C ATOM 232 NH1 ARG A 608 -3.503 -3.201 -13.279 1.00 0.00 N ATOM 233 NH2 ARG A 608 -5.169 -4.389 -14.317 1.00 0.00 N ATOM 0 H ARG A 608 -0.653 -2.322 -8.029 1.00 0.00 H new ATOM 0 HA ARG A 608 -2.950 -1.934 -9.735 1.00 0.00 H new ATOM 0 HB2 ARG A 608 -2.332 -4.574 -8.516 1.00 0.00 H new ATOM 0 HB3 ARG A 608 -3.948 -3.976 -8.197 1.00 0.00 H new ATOM 0 HG2 ARG A 608 -2.720 -4.278 -10.962 1.00 0.00 H new ATOM 0 HG3 ARG A 608 -3.820 -5.422 -10.220 1.00 0.00 H new ATOM 0 HD2 ARG A 608 -5.530 -3.574 -10.026 1.00 0.00 H new ATOM 0 HD3 ARG A 608 -4.434 -2.517 -10.894 1.00 0.00 H new ATOM 0 HE ARG A 608 -6.113 -4.604 -12.028 1.00 0.00 H new ATOM 0 HH11 ARG A 608 -3.090 -2.813 -12.431 1.00 0.00 H new ATOM 0 HH12 ARG A 608 -3.044 -3.063 -14.179 1.00 0.00 H new ATOM 0 HH21 ARG A 608 -6.041 -4.917 -14.270 1.00 0.00 H new ATOM 0 HH22 ARG A 608 -4.706 -4.248 -15.215 1.00 0.00 H new ATOM 247 N SER A 609 -4.210 -1.100 -7.708 1.00 0.00 N ATOM 248 CA SER A 609 -4.778 -0.374 -6.578 1.00 0.00 C ATOM 249 C SER A 609 -5.826 -1.215 -5.856 1.00 0.00 C ATOM 250 O SER A 609 -6.718 -0.681 -5.197 1.00 0.00 O ATOM 251 CB SER A 609 -5.400 0.942 -7.050 1.00 0.00 C ATOM 252 OG SER A 609 -4.515 1.647 -7.904 1.00 0.00 O ATOM 0 H SER A 609 -4.771 -1.062 -8.559 1.00 0.00 H new ATOM 0 HA SER A 609 -3.971 -0.157 -5.878 1.00 0.00 H new ATOM 0 HB2 SER A 609 -6.333 0.739 -7.576 1.00 0.00 H new ATOM 0 HB3 SER A 609 -5.648 1.561 -6.188 1.00 0.00 H new ATOM 0 HG SER A 609 -4.936 2.483 -8.193 1.00 0.00 H new ATOM 258 N ASP A 610 -5.711 -2.533 -5.980 1.00 0.00 N ATOM 259 CA ASP A 610 -6.646 -3.445 -5.334 1.00 0.00 C ATOM 260 C ASP A 610 -6.008 -4.084 -4.106 1.00 0.00 C ATOM 261 O ASP A 610 -6.641 -4.211 -3.058 1.00 0.00 O ATOM 262 CB ASP A 610 -7.095 -4.530 -6.315 1.00 0.00 C ATOM 263 CG ASP A 610 -8.083 -4.009 -7.340 1.00 0.00 C ATOM 264 OD1 ASP A 610 -7.900 -2.868 -7.815 1.00 0.00 O ATOM 265 OD2 ASP A 610 -9.040 -4.742 -7.668 1.00 0.00 O ATOM 0 H ASP A 610 -4.979 -2.993 -6.522 1.00 0.00 H new ATOM 0 HA ASP A 610 -7.518 -2.873 -5.017 1.00 0.00 H new ATOM 0 HB2 ASP A 610 -6.223 -4.935 -6.828 1.00 0.00 H new ATOM 0 HB3 ASP A 610 -7.549 -5.351 -5.761 1.00 0.00 H new ATOM 270 N HIS A 611 -4.749 -4.484 -4.245 1.00 0.00 N ATOM 271 CA HIS A 611 -4.019 -5.108 -3.155 1.00 0.00 C ATOM 272 C HIS A 611 -3.379 -4.058 -2.251 1.00 0.00 C ATOM 273 O HIS A 611 -3.145 -4.305 -1.068 1.00 0.00 O ATOM 274 CB HIS A 611 -2.945 -6.049 -3.704 1.00 0.00 C ATOM 275 CG HIS A 611 -3.439 -7.440 -3.956 1.00 0.00 C ATOM 276 ND1 HIS A 611 -3.347 -8.465 -3.041 1.00 0.00 N ATOM 277 CD2 HIS A 611 -4.042 -7.968 -5.051 1.00 0.00 C ATOM 278 CE1 HIS A 611 -3.883 -9.560 -3.596 1.00 0.00 C ATOM 279 NE2 HIS A 611 -4.320 -9.312 -4.815 1.00 0.00 N ATOM 0 H HIS A 611 -4.213 -4.385 -5.107 1.00 0.00 H new ATOM 0 HA HIS A 611 -4.729 -5.684 -2.562 1.00 0.00 H new ATOM 0 HB2 HIS A 611 -2.554 -5.637 -4.634 1.00 0.00 H new ATOM 0 HB3 HIS A 611 -2.114 -6.089 -2.999 1.00 0.00 H new ATOM 0 HD2 HIS A 611 -4.270 -7.432 -5.960 1.00 0.00 H new ATOM 0 HE1 HIS A 611 -3.949 -10.521 -3.108 1.00 0.00 H new ATOM 0 HE2 HIS A 611 -4.769 -9.969 -5.453 1.00 0.00 H new ATOM 287 N LEU A 612 -3.097 -2.886 -2.815 1.00 0.00 N ATOM 288 CA LEU A 612 -2.483 -1.803 -2.055 1.00 0.00 C ATOM 289 C LEU A 612 -3.325 -1.443 -0.833 1.00 0.00 C ATOM 290 O LEU A 612 -2.814 -0.895 0.144 1.00 0.00 O ATOM 291 CB LEU A 612 -2.301 -0.570 -2.941 1.00 0.00 C ATOM 292 CG LEU A 612 -1.032 -0.563 -3.793 1.00 0.00 C ATOM 293 CD1 LEU A 612 -1.163 0.434 -4.934 1.00 0.00 C ATOM 294 CD2 LEU A 612 0.182 -0.239 -2.935 1.00 0.00 C ATOM 0 H LEU A 612 -3.284 -2.663 -3.793 1.00 0.00 H new ATOM 0 HA LEU A 612 -1.507 -2.146 -1.712 1.00 0.00 H new ATOM 0 HB2 LEU A 612 -3.164 -0.487 -3.602 1.00 0.00 H new ATOM 0 HB3 LEU A 612 -2.299 0.316 -2.307 1.00 0.00 H new ATOM 0 HG LEU A 612 -0.896 -1.557 -4.220 1.00 0.00 H new ATOM 0 HD11 LEU A 612 -0.251 0.426 -5.531 1.00 0.00 H new ATOM 0 HD12 LEU A 612 -2.010 0.159 -5.562 1.00 0.00 H new ATOM 0 HD13 LEU A 612 -1.322 1.433 -4.528 1.00 0.00 H new ATOM 0 HD21 LEU A 612 1.077 -0.238 -3.557 1.00 0.00 H new ATOM 0 HD22 LEU A 612 0.055 0.744 -2.481 1.00 0.00 H new ATOM 0 HD23 LEU A 612 0.285 -0.990 -2.152 1.00 0.00 H new ATOM 306 N SER A 613 -4.618 -1.752 -0.893 1.00 0.00 N ATOM 307 CA SER A 613 -5.525 -1.456 0.210 1.00 0.00 C ATOM 308 C SER A 613 -5.239 -2.357 1.408 1.00 0.00 C ATOM 309 O SER A 613 -5.266 -1.909 2.554 1.00 0.00 O ATOM 310 CB SER A 613 -6.978 -1.629 -0.235 1.00 0.00 C ATOM 311 OG SER A 613 -7.309 -2.999 -0.377 1.00 0.00 O ATOM 0 H SER A 613 -5.059 -2.206 -1.692 1.00 0.00 H new ATOM 0 HA SER A 613 -5.364 -0.420 0.510 1.00 0.00 H new ATOM 0 HB2 SER A 613 -7.642 -1.165 0.494 1.00 0.00 H new ATOM 0 HB3 SER A 613 -7.135 -1.114 -1.183 1.00 0.00 H new ATOM 0 HG SER A 613 -7.074 -3.301 -1.279 1.00 0.00 H new ATOM 317 N LYS A 614 -4.965 -3.628 1.134 1.00 0.00 N ATOM 318 CA LYS A 614 -4.674 -4.592 2.189 1.00 0.00 C ATOM 319 C LYS A 614 -3.301 -4.331 2.801 1.00 0.00 C ATOM 320 O LYS A 614 -3.084 -4.576 3.988 1.00 0.00 O ATOM 321 CB LYS A 614 -4.738 -6.017 1.638 1.00 0.00 C ATOM 322 CG LYS A 614 -6.115 -6.651 1.752 1.00 0.00 C ATOM 323 CD LYS A 614 -6.485 -6.925 3.201 1.00 0.00 C ATOM 324 CE LYS A 614 -6.097 -8.334 3.617 1.00 0.00 C ATOM 325 NZ LYS A 614 -6.900 -9.366 2.904 1.00 0.00 N ATOM 0 H LYS A 614 -4.938 -4.015 0.190 1.00 0.00 H new ATOM 0 HA LYS A 614 -5.427 -4.478 2.969 1.00 0.00 H new ATOM 0 HB2 LYS A 614 -4.437 -6.007 0.590 1.00 0.00 H new ATOM 0 HB3 LYS A 614 -4.016 -6.637 2.171 1.00 0.00 H new ATOM 0 HG2 LYS A 614 -6.858 -5.991 1.304 1.00 0.00 H new ATOM 0 HG3 LYS A 614 -6.135 -7.583 1.188 1.00 0.00 H new ATOM 0 HD2 LYS A 614 -5.986 -6.203 3.848 1.00 0.00 H new ATOM 0 HD3 LYS A 614 -7.558 -6.787 3.336 1.00 0.00 H new ATOM 0 HE2 LYS A 614 -5.038 -8.494 3.413 1.00 0.00 H new ATOM 0 HE3 LYS A 614 -6.235 -8.446 4.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 614 -6.918 -10.241 3.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 614 -7.871 -9.019 2.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 614 -6.472 -9.559 1.976 1.00 0.00 H new ATOM 339 N HIS A 615 -2.378 -3.834 1.985 1.00 0.00 N ATOM 340 CA HIS A 615 -1.027 -3.541 2.448 1.00 0.00 C ATOM 341 C HIS A 615 -1.014 -2.310 3.349 1.00 0.00 C ATOM 342 O HIS A 615 -0.467 -2.341 4.451 1.00 0.00 O ATOM 343 CB HIS A 615 -0.092 -3.325 1.256 1.00 0.00 C ATOM 344 CG HIS A 615 1.342 -3.137 1.646 1.00 0.00 C ATOM 345 ND1 HIS A 615 2.273 -4.152 1.660 1.00 0.00 N ATOM 346 CD2 HIS A 615 2.001 -2.019 2.042 1.00 0.00 C ATOM 347 CE1 HIS A 615 3.442 -3.630 2.055 1.00 0.00 C ATOM 348 NE2 HIS A 615 3.331 -2.339 2.299 1.00 0.00 N ATOM 0 H HIS A 615 -2.541 -3.626 1.000 1.00 0.00 H new ATOM 0 HA HIS A 615 -0.676 -4.395 3.027 1.00 0.00 H new ATOM 0 HB2 HIS A 615 -0.168 -4.181 0.585 1.00 0.00 H new ATOM 0 HB3 HIS A 615 -0.426 -2.451 0.697 1.00 0.00 H new ATOM 0 HD1 HIS A 615 2.103 -5.127 1.414 1.00 0.00 H new ATOM 0 HD2 HIS A 615 1.563 -1.037 2.142 1.00 0.00 H new ATOM 0 HE1 HIS A 615 4.357 -4.194 2.160 1.00 0.00 H new ATOM 356 N ILE A 616 -1.621 -1.227 2.874 1.00 0.00 N ATOM 357 CA ILE A 616 -1.679 0.013 3.639 1.00 0.00 C ATOM 358 C ILE A 616 -2.439 -0.186 4.947 1.00 0.00 C ATOM 359 O ILE A 616 -2.167 0.486 5.942 1.00 0.00 O ATOM 360 CB ILE A 616 -2.350 1.143 2.832 1.00 0.00 C ATOM 361 CG1 ILE A 616 -1.659 1.312 1.477 1.00 0.00 C ATOM 362 CG2 ILE A 616 -2.316 2.449 3.613 1.00 0.00 C ATOM 363 CD1 ILE A 616 -2.580 1.821 0.389 1.00 0.00 C ATOM 0 H ILE A 616 -2.079 -1.183 1.964 1.00 0.00 H new ATOM 0 HA ILE A 616 -0.650 0.299 3.859 1.00 0.00 H new ATOM 0 HB ILE A 616 -3.392 0.873 2.659 1.00 0.00 H new ATOM 0 HG12 ILE A 616 -0.824 2.003 1.588 1.00 0.00 H new ATOM 0 HG13 ILE A 616 -1.241 0.354 1.169 1.00 0.00 H new ATOM 0 HG21 ILE A 616 -2.794 3.235 3.028 1.00 0.00 H new ATOM 0 HG22 ILE A 616 -2.849 2.323 4.556 1.00 0.00 H new ATOM 0 HG23 ILE A 616 -1.281 2.725 3.815 1.00 0.00 H new ATOM 0 HD11 ILE A 616 -2.024 1.917 -0.543 1.00 0.00 H new ATOM 0 HD12 ILE A 616 -3.402 1.119 0.250 1.00 0.00 H new ATOM 0 HD13 ILE A 616 -2.978 2.794 0.675 1.00 0.00 H new ATOM 375 N LYS A 617 -3.393 -1.113 4.938 1.00 0.00 N ATOM 376 CA LYS A 617 -4.193 -1.400 6.125 1.00 0.00 C ATOM 377 C LYS A 617 -3.301 -1.746 7.314 1.00 0.00 C ATOM 378 O LYS A 617 -3.513 -1.258 8.424 1.00 0.00 O ATOM 379 CB LYS A 617 -5.160 -2.552 5.847 1.00 0.00 C ATOM 380 CG LYS A 617 -6.481 -2.105 5.242 1.00 0.00 C ATOM 381 CD LYS A 617 -7.535 -1.874 6.313 1.00 0.00 C ATOM 382 CE LYS A 617 -8.018 -3.186 6.911 1.00 0.00 C ATOM 383 NZ LYS A 617 -9.198 -2.992 7.798 1.00 0.00 N ATOM 0 H LYS A 617 -3.631 -1.678 4.123 1.00 0.00 H new ATOM 0 HA LYS A 617 -4.764 -0.505 6.371 1.00 0.00 H new ATOM 0 HB2 LYS A 617 -4.682 -3.261 5.171 1.00 0.00 H new ATOM 0 HB3 LYS A 617 -5.358 -3.082 6.779 1.00 0.00 H new ATOM 0 HG2 LYS A 617 -6.330 -1.187 4.675 1.00 0.00 H new ATOM 0 HG3 LYS A 617 -6.834 -2.860 4.539 1.00 0.00 H new ATOM 0 HD2 LYS A 617 -7.123 -1.244 7.101 1.00 0.00 H new ATOM 0 HD3 LYS A 617 -8.380 -1.336 5.884 1.00 0.00 H new ATOM 0 HE2 LYS A 617 -8.277 -3.877 6.109 1.00 0.00 H new ATOM 0 HE3 LYS A 617 -7.209 -3.646 7.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 617 -9.496 -3.910 8.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 617 -8.944 -2.353 8.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 617 -9.979 -2.577 7.251 1.00 0.00 H new ATOM 397 N THR A 618 -2.304 -2.591 7.074 1.00 0.00 N ATOM 398 CA THR A 618 -1.380 -3.002 8.125 1.00 0.00 C ATOM 399 C THR A 618 -0.404 -1.878 8.463 1.00 0.00 C ATOM 400 O THR A 618 0.092 -1.793 9.587 1.00 0.00 O ATOM 401 CB THR A 618 -0.609 -4.252 7.697 1.00 0.00 C ATOM 402 OG1 THR A 618 0.230 -4.706 8.744 1.00 0.00 O ATOM 403 CG2 THR A 618 0.258 -4.034 6.476 1.00 0.00 C ATOM 0 H THR A 618 -2.115 -3.005 6.161 1.00 0.00 H new ATOM 0 HA THR A 618 -1.964 -3.232 9.016 1.00 0.00 H new ATOM 0 HB THR A 618 -1.372 -4.991 7.452 1.00 0.00 H new ATOM 0 HG1 THR A 618 0.713 -5.507 8.452 1.00 0.00 H new ATOM 0 HG21 THR A 618 0.776 -4.960 6.228 1.00 0.00 H new ATOM 0 HG22 THR A 618 -0.367 -3.731 5.636 1.00 0.00 H new ATOM 0 HG23 THR A 618 0.990 -3.253 6.684 1.00 0.00 H new ATOM 411 N HIS A 619 -0.132 -1.019 7.486 1.00 0.00 N ATOM 412 CA HIS A 619 0.785 0.098 7.684 1.00 0.00 C ATOM 413 C HIS A 619 0.217 1.094 8.691 1.00 0.00 C ATOM 414 O HIS A 619 0.959 1.706 9.459 1.00 0.00 O ATOM 415 CB HIS A 619 1.063 0.799 6.352 1.00 0.00 C ATOM 416 CG HIS A 619 2.375 0.418 5.738 1.00 0.00 C ATOM 417 ND1 HIS A 619 3.487 0.055 6.464 1.00 0.00 N ATOM 418 CD2 HIS A 619 2.740 0.344 4.432 1.00 0.00 C ATOM 419 CE1 HIS A 619 4.471 -0.222 5.599 1.00 0.00 C ATOM 420 NE2 HIS A 619 4.069 -0.063 4.353 1.00 0.00 N ATOM 0 H HIS A 619 -0.533 -1.075 6.550 1.00 0.00 H new ATOM 0 HA HIS A 619 1.721 -0.296 8.079 1.00 0.00 H new ATOM 0 HB2 HIS A 619 0.261 0.563 5.652 1.00 0.00 H new ATOM 0 HB3 HIS A 619 1.043 1.878 6.507 1.00 0.00 H new ATOM 0 HD2 HIS A 619 2.102 0.565 3.590 1.00 0.00 H new ATOM 0 HE1 HIS A 619 5.464 -0.535 5.885 1.00 0.00 H new ATOM 0 HE2 HIS A 619 4.619 -0.208 3.506 1.00 0.00 H new