USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=6 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 -174:sc= -0.0705 USER MOD Set 1.2: A 602 CYS SG : rot -46:sc= -1.38 USER MOD Set 1.3: A 615 HIS : no HD1:sc= 0.035 K(o=-2.7,f=-4.8) USER MOD Set 1.4: A 619 HIS : no HE2:sc= -1.32 K(o=-2.7,f=-6.4!) 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 180:sc= 0 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 59:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 599 3.566 2.622 -1.745 1.00 0.00 N ATOM 78 CA CYS A 599 3.323 2.887 -0.331 1.00 0.00 C ATOM 79 C CYS A 599 4.283 3.952 0.199 1.00 0.00 C ATOM 80 O CYS A 599 5.500 3.817 0.069 1.00 0.00 O ATOM 81 CB CYS A 599 3.477 1.603 0.482 1.00 0.00 C ATOM 82 SG CYS A 599 3.129 1.807 2.243 1.00 0.00 S ATOM 0 HA CYS A 599 2.303 3.258 -0.228 1.00 0.00 H new ATOM 0 HB2 CYS A 599 2.809 0.844 0.075 1.00 0.00 H new ATOM 0 HB3 CYS A 599 4.494 1.229 0.363 1.00 0.00 H new ATOM 0 HG CYS A 599 3.408 0.704 2.871 1.00 0.00 H new ATOM 87 N PRO A 600 3.751 5.030 0.805 1.00 0.00 N ATOM 88 CA PRO A 600 4.573 6.112 1.350 1.00 0.00 C ATOM 89 C PRO A 600 5.152 5.770 2.720 1.00 0.00 C ATOM 90 O PRO A 600 6.209 6.272 3.101 1.00 0.00 O ATOM 91 CB PRO A 600 3.580 7.265 1.464 1.00 0.00 C ATOM 92 CG PRO A 600 2.272 6.604 1.730 1.00 0.00 C ATOM 93 CD PRO A 600 2.309 5.282 1.006 1.00 0.00 C ATOM 0 HA PRO A 600 5.440 6.328 0.725 1.00 0.00 H new ATOM 0 HB2 PRO A 600 3.852 7.945 2.271 1.00 0.00 H new ATOM 0 HB3 PRO A 600 3.548 7.854 0.547 1.00 0.00 H new ATOM 0 HG2 PRO A 600 2.121 6.457 2.799 1.00 0.00 H new ATOM 0 HG3 PRO A 600 1.446 7.219 1.373 1.00 0.00 H new ATOM 0 HD2 PRO A 600 1.843 4.491 1.594 1.00 0.00 H new ATOM 0 HD3 PRO A 600 1.775 5.331 0.057 1.00 0.00 H new ATOM 101 N GLU A 601 4.450 4.914 3.456 1.00 0.00 N ATOM 102 CA GLU A 601 4.891 4.506 4.786 1.00 0.00 C ATOM 103 C GLU A 601 6.141 3.633 4.711 1.00 0.00 C ATOM 104 O GLU A 601 6.924 3.574 5.659 1.00 0.00 O ATOM 105 CB GLU A 601 3.771 3.752 5.505 1.00 0.00 C ATOM 106 CG GLU A 601 2.702 4.662 6.089 1.00 0.00 C ATOM 107 CD GLU A 601 2.319 4.279 7.505 1.00 0.00 C ATOM 108 OE1 GLU A 601 3.221 4.217 8.367 1.00 0.00 O ATOM 109 OE2 GLU A 601 1.118 4.042 7.751 1.00 0.00 O ATOM 0 H GLU A 601 3.573 4.489 3.154 1.00 0.00 H new ATOM 0 HA GLU A 601 5.138 5.406 5.348 1.00 0.00 H new ATOM 0 HB2 GLU A 601 3.304 3.059 4.806 1.00 0.00 H new ATOM 0 HB3 GLU A 601 4.204 3.153 6.306 1.00 0.00 H new ATOM 0 HG2 GLU A 601 3.062 5.691 6.080 1.00 0.00 H new ATOM 0 HG3 GLU A 601 1.816 4.628 5.455 1.00 0.00 H new ATOM 116 N CYS A 602 6.322 2.956 3.582 1.00 0.00 N ATOM 117 CA CYS A 602 7.477 2.088 3.390 1.00 0.00 C ATOM 118 C CYS A 602 8.103 2.323 2.017 1.00 0.00 C ATOM 119 O CYS A 602 7.590 3.109 1.221 1.00 0.00 O ATOM 120 CB CYS A 602 7.066 0.621 3.549 1.00 0.00 C ATOM 121 SG CYS A 602 5.956 0.017 2.257 1.00 0.00 S ATOM 0 H CYS A 602 5.684 2.992 2.787 1.00 0.00 H new ATOM 0 HA CYS A 602 8.222 2.326 4.149 1.00 0.00 H new ATOM 0 HB2 CYS A 602 7.964 0.003 3.559 1.00 0.00 H new ATOM 0 HB3 CYS A 602 6.581 0.494 4.517 1.00 0.00 H new ATOM 0 HG CYS A 602 5.007 0.884 2.060 1.00 0.00 H new ATOM 126 N PRO A 603 9.228 1.652 1.722 1.00 0.00 N ATOM 127 CA PRO A 603 9.922 1.799 0.453 1.00 0.00 C ATOM 128 C PRO A 603 9.437 0.816 -0.612 1.00 0.00 C ATOM 129 O PRO A 603 9.807 0.929 -1.781 1.00 0.00 O ATOM 130 CB PRO A 603 11.375 1.517 0.831 1.00 0.00 C ATOM 131 CG PRO A 603 11.315 0.614 2.027 1.00 0.00 C ATOM 132 CD PRO A 603 9.920 0.704 2.605 1.00 0.00 C ATOM 0 HA PRO A 603 9.757 2.779 0.006 1.00 0.00 H new ATOM 0 HB2 PRO A 603 11.909 1.042 0.008 1.00 0.00 H new ATOM 0 HB3 PRO A 603 11.905 2.440 1.064 1.00 0.00 H new ATOM 0 HG2 PRO A 603 11.545 -0.413 1.742 1.00 0.00 H new ATOM 0 HG3 PRO A 603 12.056 0.913 2.769 1.00 0.00 H new ATOM 0 HD2 PRO A 603 9.427 -0.268 2.611 1.00 0.00 H new ATOM 0 HD3 PRO A 603 9.937 1.059 3.636 1.00 0.00 H new ATOM 140 N LYS A 604 8.609 -0.144 -0.209 1.00 0.00 N ATOM 141 CA LYS A 604 8.084 -1.134 -1.144 1.00 0.00 C ATOM 142 C LYS A 604 7.272 -0.459 -2.245 1.00 0.00 C ATOM 143 O LYS A 604 6.668 0.592 -2.029 1.00 0.00 O ATOM 144 CB LYS A 604 7.214 -2.157 -0.411 1.00 0.00 C ATOM 145 CG LYS A 604 8.013 -3.213 0.336 1.00 0.00 C ATOM 146 CD LYS A 604 7.899 -3.041 1.842 1.00 0.00 C ATOM 147 CE LYS A 604 9.005 -3.783 2.573 1.00 0.00 C ATOM 148 NZ LYS A 604 8.653 -5.210 2.813 1.00 0.00 N ATOM 0 H LYS A 604 8.289 -0.257 0.753 1.00 0.00 H new ATOM 0 HA LYS A 604 8.930 -1.650 -1.598 1.00 0.00 H new ATOM 0 HB2 LYS A 604 6.570 -1.634 0.296 1.00 0.00 H new ATOM 0 HB3 LYS A 604 6.562 -2.650 -1.132 1.00 0.00 H new ATOM 0 HG2 LYS A 604 7.658 -4.205 0.055 1.00 0.00 H new ATOM 0 HG3 LYS A 604 9.061 -3.154 0.041 1.00 0.00 H new ATOM 0 HD2 LYS A 604 7.943 -1.981 2.092 1.00 0.00 H new ATOM 0 HD3 LYS A 604 6.929 -3.408 2.179 1.00 0.00 H new ATOM 0 HE2 LYS A 604 9.925 -3.729 1.990 1.00 0.00 H new ATOM 0 HE3 LYS A 604 9.202 -3.293 3.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 604 9.434 -5.681 3.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 604 7.790 -5.262 3.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 604 8.490 -5.685 1.902 1.00 0.00 H new ATOM 162 N ARG A 605 7.263 -1.068 -3.426 1.00 0.00 N ATOM 163 CA ARG A 605 6.525 -0.523 -4.559 1.00 0.00 C ATOM 164 C ARG A 605 5.670 -1.599 -5.220 1.00 0.00 C ATOM 165 O ARG A 605 6.079 -2.756 -5.322 1.00 0.00 O ATOM 166 CB ARG A 605 7.491 0.079 -5.582 1.00 0.00 C ATOM 167 CG ARG A 605 8.432 1.117 -4.990 1.00 0.00 C ATOM 168 CD ARG A 605 8.357 2.436 -5.744 1.00 0.00 C ATOM 169 NE ARG A 605 8.996 3.525 -5.009 1.00 0.00 N ATOM 170 CZ ARG A 605 10.312 3.728 -4.979 1.00 0.00 C ATOM 171 NH1 ARG A 605 11.131 2.918 -5.640 1.00 0.00 N ATOM 172 NH2 ARG A 605 10.810 4.743 -4.288 1.00 0.00 N ATOM 0 H ARG A 605 7.758 -1.938 -3.623 1.00 0.00 H new ATOM 0 HA ARG A 605 5.865 0.261 -4.188 1.00 0.00 H new ATOM 0 HB2 ARG A 605 8.081 -0.722 -6.028 1.00 0.00 H new ATOM 0 HB3 ARG A 605 6.916 0.538 -6.386 1.00 0.00 H new ATOM 0 HG2 ARG A 605 8.180 1.281 -3.942 1.00 0.00 H new ATOM 0 HG3 ARG A 605 9.454 0.740 -5.017 1.00 0.00 H new ATOM 0 HD2 ARG A 605 8.836 2.325 -6.717 1.00 0.00 H new ATOM 0 HD3 ARG A 605 7.313 2.688 -5.930 1.00 0.00 H new ATOM 0 HE ARG A 605 8.399 4.168 -4.488 1.00 0.00 H new ATOM 0 HH11 ARG A 605 10.753 2.136 -6.174 1.00 0.00 H new ATOM 0 HH12 ARG A 605 12.138 3.078 -5.613 1.00 0.00 H new ATOM 0 HH21 ARG A 605 10.186 5.369 -3.779 1.00 0.00 H new ATOM 0 HH22 ARG A 605 11.818 4.899 -4.265 1.00 0.00 H new ATOM 186 N PHE A 606 4.480 -1.210 -5.667 1.00 0.00 N ATOM 187 CA PHE A 606 3.565 -2.141 -6.318 1.00 0.00 C ATOM 188 C PHE A 606 3.303 -1.727 -7.762 1.00 0.00 C ATOM 189 O PHE A 606 3.797 -0.698 -8.222 1.00 0.00 O ATOM 190 CB PHE A 606 2.245 -2.212 -5.548 1.00 0.00 C ATOM 191 CG PHE A 606 2.348 -2.956 -4.246 1.00 0.00 C ATOM 192 CD1 PHE A 606 3.259 -2.563 -3.279 1.00 0.00 C ATOM 193 CD2 PHE A 606 1.534 -4.048 -3.991 1.00 0.00 C ATOM 194 CE1 PHE A 606 3.356 -3.245 -2.081 1.00 0.00 C ATOM 195 CE2 PHE A 606 1.627 -4.734 -2.795 1.00 0.00 C ATOM 196 CZ PHE A 606 2.539 -4.332 -1.839 1.00 0.00 C ATOM 0 H PHE A 606 4.127 -0.256 -5.590 1.00 0.00 H new ATOM 0 HA PHE A 606 4.030 -3.127 -6.321 1.00 0.00 H new ATOM 0 HB2 PHE A 606 1.894 -1.199 -5.351 1.00 0.00 H new ATOM 0 HB3 PHE A 606 1.494 -2.694 -6.174 1.00 0.00 H new ATOM 0 HD1 PHE A 606 3.901 -1.714 -3.464 1.00 0.00 H new ATOM 0 HD2 PHE A 606 0.819 -4.366 -4.735 1.00 0.00 H new ATOM 0 HE1 PHE A 606 4.070 -2.928 -1.335 1.00 0.00 H new ATOM 0 HE2 PHE A 606 0.987 -5.584 -2.608 1.00 0.00 H new ATOM 0 HZ PHE A 606 2.613 -4.867 -0.904 1.00 0.00 H new ATOM 206 N MET A 607 2.523 -2.536 -8.472 1.00 0.00 N ATOM 207 CA MET A 607 2.195 -2.254 -9.864 1.00 0.00 C ATOM 208 C MET A 607 0.685 -2.182 -10.065 1.00 0.00 C ATOM 209 O MET A 607 0.176 -2.498 -11.140 1.00 0.00 O ATOM 210 CB MET A 607 2.793 -3.326 -10.778 1.00 0.00 C ATOM 211 CG MET A 607 3.110 -2.824 -12.177 1.00 0.00 C ATOM 212 SD MET A 607 3.927 -4.070 -13.193 1.00 0.00 S ATOM 213 CE MET A 607 2.516 -4.991 -13.799 1.00 0.00 C ATOM 0 H MET A 607 2.107 -3.392 -8.106 1.00 0.00 H new ATOM 0 HA MET A 607 2.623 -1.286 -10.122 1.00 0.00 H new ATOM 0 HB2 MET A 607 3.706 -3.711 -10.324 1.00 0.00 H new ATOM 0 HB3 MET A 607 2.096 -4.161 -10.850 1.00 0.00 H new ATOM 0 HG2 MET A 607 2.187 -2.511 -12.665 1.00 0.00 H new ATOM 0 HG3 MET A 607 3.748 -1.943 -12.107 1.00 0.00 H new ATOM 0 HE1 MET A 607 2.859 -5.799 -14.445 1.00 0.00 H new ATOM 0 HE2 MET A 607 1.965 -5.409 -12.956 1.00 0.00 H new ATOM 0 HE3 MET A 607 1.864 -4.326 -14.365 1.00 0.00 H new ATOM 223 N ARG A 608 -0.028 -1.765 -9.023 1.00 0.00 N ATOM 224 CA ARG A 608 -1.480 -1.653 -9.087 1.00 0.00 C ATOM 225 C ARG A 608 -2.035 -1.033 -7.808 1.00 0.00 C ATOM 226 O ARG A 608 -1.284 -0.688 -6.896 1.00 0.00 O ATOM 227 CB ARG A 608 -2.108 -3.030 -9.319 1.00 0.00 C ATOM 228 CG ARG A 608 -2.978 -3.099 -10.563 1.00 0.00 C ATOM 229 CD ARG A 608 -3.294 -4.536 -10.942 1.00 0.00 C ATOM 230 NE ARG A 608 -4.401 -4.622 -11.892 1.00 0.00 N ATOM 231 CZ ARG A 608 -5.663 -4.329 -11.587 1.00 0.00 C ATOM 232 NH1 ARG A 608 -5.982 -3.928 -10.363 1.00 0.00 N ATOM 233 NH2 ARG A 608 -6.610 -4.436 -12.510 1.00 0.00 N ATOM 0 H ARG A 608 0.377 -1.499 -8.125 1.00 0.00 H new ATOM 0 HA ARG A 608 -1.734 -1.001 -9.923 1.00 0.00 H new ATOM 0 HB2 ARG A 608 -1.315 -3.773 -9.399 1.00 0.00 H new ATOM 0 HB3 ARG A 608 -2.709 -3.297 -8.450 1.00 0.00 H new ATOM 0 HG2 ARG A 608 -3.906 -2.555 -10.390 1.00 0.00 H new ATOM 0 HG3 ARG A 608 -2.470 -2.606 -11.392 1.00 0.00 H new ATOM 0 HD2 ARG A 608 -2.408 -5.000 -11.375 1.00 0.00 H new ATOM 0 HD3 ARG A 608 -3.543 -5.101 -10.044 1.00 0.00 H new ATOM 0 HE ARG A 608 -4.195 -4.924 -12.844 1.00 0.00 H new ATOM 0 HH11 ARG A 608 -5.258 -3.843 -9.649 1.00 0.00 H new ATOM 0 HH12 ARG A 608 -6.951 -3.705 -10.136 1.00 0.00 H new ATOM 0 HH21 ARG A 608 -6.371 -4.743 -13.453 1.00 0.00 H new ATOM 0 HH22 ARG A 608 -7.577 -4.212 -12.277 1.00 0.00 H new ATOM 247 N SER A 609 -3.356 -0.894 -7.750 1.00 0.00 N ATOM 248 CA SER A 609 -4.014 -0.314 -6.584 1.00 0.00 C ATOM 249 C SER A 609 -4.815 -1.368 -5.824 1.00 0.00 C ATOM 250 O SER A 609 -5.086 -1.214 -4.633 1.00 0.00 O ATOM 251 CB SER A 609 -4.934 0.832 -7.009 1.00 0.00 C ATOM 252 OG SER A 609 -5.745 1.262 -5.930 1.00 0.00 O ATOM 0 H SER A 609 -3.992 -1.175 -8.497 1.00 0.00 H new ATOM 0 HA SER A 609 -3.241 0.074 -5.921 1.00 0.00 H new ATOM 0 HB2 SER A 609 -4.335 1.667 -7.373 1.00 0.00 H new ATOM 0 HB3 SER A 609 -5.566 0.508 -7.836 1.00 0.00 H new ATOM 0 HG SER A 609 -6.323 1.996 -6.227 1.00 0.00 H new ATOM 258 N ASP A 610 -5.194 -2.439 -6.518 1.00 0.00 N ATOM 259 CA ASP A 610 -5.966 -3.514 -5.904 1.00 0.00 C ATOM 260 C ASP A 610 -5.252 -4.070 -4.675 1.00 0.00 C ATOM 261 O ASP A 610 -5.858 -4.241 -3.617 1.00 0.00 O ATOM 262 CB ASP A 610 -6.210 -4.635 -6.915 1.00 0.00 C ATOM 263 CG ASP A 610 -7.579 -5.269 -6.758 1.00 0.00 C ATOM 264 OD1 ASP A 610 -8.550 -4.527 -6.501 1.00 0.00 O ATOM 265 OD2 ASP A 610 -7.679 -6.507 -6.891 1.00 0.00 O ATOM 0 H ASP A 610 -4.979 -2.584 -7.504 1.00 0.00 H new ATOM 0 HA ASP A 610 -6.924 -3.102 -5.587 1.00 0.00 H new ATOM 0 HB2 ASP A 610 -6.111 -4.237 -7.925 1.00 0.00 H new ATOM 0 HB3 ASP A 610 -5.443 -5.400 -6.797 1.00 0.00 H new ATOM 270 N HIS A 611 -3.961 -4.350 -4.822 1.00 0.00 N ATOM 271 CA HIS A 611 -3.168 -4.885 -3.728 1.00 0.00 C ATOM 272 C HIS A 611 -2.649 -3.766 -2.834 1.00 0.00 C ATOM 273 O HIS A 611 -2.561 -3.919 -1.615 1.00 0.00 O ATOM 274 CB HIS A 611 -1.998 -5.708 -4.269 1.00 0.00 C ATOM 275 CG HIS A 611 -2.388 -7.083 -4.715 1.00 0.00 C ATOM 276 ND1 HIS A 611 -2.834 -7.382 -5.984 1.00 0.00 N ATOM 277 CD2 HIS A 611 -2.388 -8.257 -4.033 1.00 0.00 C ATOM 278 CE1 HIS A 611 -3.087 -8.697 -6.032 1.00 0.00 C ATOM 279 NE2 HIS A 611 -2.832 -9.274 -4.873 1.00 0.00 N ATOM 0 H HIS A 611 -3.444 -4.214 -5.691 1.00 0.00 H new ATOM 0 HA HIS A 611 -3.811 -5.533 -3.132 1.00 0.00 H new ATOM 0 HB2 HIS A 611 -1.548 -5.177 -5.108 1.00 0.00 H new ATOM 0 HB3 HIS A 611 -1.234 -5.789 -3.496 1.00 0.00 H new ATOM 0 HD2 HIS A 611 -2.091 -8.382 -3.002 1.00 0.00 H new ATOM 0 HE1 HIS A 611 -3.452 -9.217 -6.905 1.00 0.00 H new ATOM 0 HE2 HIS A 611 -2.938 -10.261 -4.641 1.00 0.00 H new ATOM 287 N LEU A 612 -2.310 -2.638 -3.448 1.00 0.00 N ATOM 288 CA LEU A 612 -1.803 -1.488 -2.709 1.00 0.00 C ATOM 289 C LEU A 612 -2.846 -0.966 -1.723 1.00 0.00 C ATOM 290 O LEU A 612 -2.519 -0.221 -0.800 1.00 0.00 O ATOM 291 CB LEU A 612 -1.400 -0.377 -3.680 1.00 0.00 C ATOM 292 CG LEU A 612 -0.264 0.531 -3.199 1.00 0.00 C ATOM 293 CD1 LEU A 612 -0.736 1.419 -2.059 1.00 0.00 C ATOM 294 CD2 LEU A 612 0.939 -0.298 -2.771 1.00 0.00 C ATOM 0 H LEU A 612 -2.377 -2.495 -4.456 1.00 0.00 H new ATOM 0 HA LEU A 612 -0.928 -1.807 -2.143 1.00 0.00 H new ATOM 0 HB2 LEU A 612 -1.104 -0.832 -4.625 1.00 0.00 H new ATOM 0 HB3 LEU A 612 -2.275 0.240 -3.884 1.00 0.00 H new ATOM 0 HG LEU A 612 0.039 1.171 -4.028 1.00 0.00 H new ATOM 0 HD11 LEU A 612 0.085 2.057 -1.731 1.00 0.00 H new ATOM 0 HD12 LEU A 612 -1.564 2.040 -2.401 1.00 0.00 H new ATOM 0 HD13 LEU A 612 -1.068 0.798 -1.227 1.00 0.00 H new ATOM 0 HD21 LEU A 612 1.736 0.365 -2.433 1.00 0.00 H new ATOM 0 HD22 LEU A 612 0.651 -0.964 -1.958 1.00 0.00 H new ATOM 0 HD23 LEU A 612 1.293 -0.889 -3.616 1.00 0.00 H new ATOM 306 N SER A 613 -4.102 -1.359 -1.921 1.00 0.00 N ATOM 307 CA SER A 613 -5.182 -0.926 -1.044 1.00 0.00 C ATOM 308 C SER A 613 -5.152 -1.697 0.270 1.00 0.00 C ATOM 309 O SER A 613 -5.351 -1.127 1.343 1.00 0.00 O ATOM 310 CB SER A 613 -6.535 -1.116 -1.731 1.00 0.00 C ATOM 311 OG SER A 613 -7.424 -0.060 -1.410 1.00 0.00 O ATOM 0 H SER A 613 -4.395 -1.975 -2.680 1.00 0.00 H new ATOM 0 HA SER A 613 -5.041 0.133 -0.828 1.00 0.00 H new ATOM 0 HB2 SER A 613 -6.395 -1.161 -2.811 1.00 0.00 H new ATOM 0 HB3 SER A 613 -6.971 -2.067 -1.426 1.00 0.00 H new ATOM 0 HG SER A 613 -8.281 -0.205 -1.863 1.00 0.00 H new ATOM 317 N LYS A 614 -4.899 -2.998 0.178 1.00 0.00 N ATOM 318 CA LYS A 614 -4.839 -3.852 1.358 1.00 0.00 C ATOM 319 C LYS A 614 -3.533 -3.637 2.116 1.00 0.00 C ATOM 320 O LYS A 614 -3.486 -3.757 3.341 1.00 0.00 O ATOM 321 CB LYS A 614 -4.978 -5.322 0.956 1.00 0.00 C ATOM 322 CG LYS A 614 -6.052 -6.066 1.733 1.00 0.00 C ATOM 323 CD LYS A 614 -7.338 -6.184 0.932 1.00 0.00 C ATOM 324 CE LYS A 614 -8.482 -6.702 1.789 1.00 0.00 C ATOM 325 NZ LYS A 614 -9.533 -7.366 0.970 1.00 0.00 N ATOM 0 H LYS A 614 -4.732 -3.484 -0.703 1.00 0.00 H new ATOM 0 HA LYS A 614 -5.667 -3.585 2.015 1.00 0.00 H new ATOM 0 HB2 LYS A 614 -5.206 -5.379 -0.108 1.00 0.00 H new ATOM 0 HB3 LYS A 614 -4.021 -5.823 1.104 1.00 0.00 H new ATOM 0 HG2 LYS A 614 -5.691 -7.061 1.993 1.00 0.00 H new ATOM 0 HG3 LYS A 614 -6.252 -5.545 2.669 1.00 0.00 H new ATOM 0 HD2 LYS A 614 -7.602 -5.210 0.520 1.00 0.00 H new ATOM 0 HD3 LYS A 614 -7.182 -6.855 0.087 1.00 0.00 H new ATOM 0 HE2 LYS A 614 -8.094 -7.408 2.524 1.00 0.00 H new ATOM 0 HE3 LYS A 614 -8.923 -5.874 2.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 614 -10.295 -7.705 1.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 614 -9.921 -6.686 0.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 614 -9.118 -8.172 0.460 1.00 0.00 H new ATOM 339 N HIS A 615 -2.474 -3.322 1.378 1.00 0.00 N ATOM 340 CA HIS A 615 -1.164 -3.093 1.976 1.00 0.00 C ATOM 341 C HIS A 615 -1.202 -1.921 2.952 1.00 0.00 C ATOM 342 O HIS A 615 -0.671 -2.005 4.059 1.00 0.00 O ATOM 343 CB HIS A 615 -0.125 -2.829 0.884 1.00 0.00 C ATOM 344 CG HIS A 615 1.280 -2.769 1.398 1.00 0.00 C ATOM 345 ND1 HIS A 615 2.162 -3.825 1.351 1.00 0.00 N ATOM 346 CD2 HIS A 615 1.953 -1.744 1.979 1.00 0.00 C ATOM 347 CE1 HIS A 615 3.318 -3.419 1.893 1.00 0.00 C ATOM 348 NE2 HIS A 615 3.244 -2.163 2.289 1.00 0.00 N ATOM 0 H HIS A 615 -2.497 -3.219 0.363 1.00 0.00 H new ATOM 0 HA HIS A 615 -0.885 -3.989 2.530 1.00 0.00 H new ATOM 0 HB2 HIS A 615 -0.194 -3.613 0.130 1.00 0.00 H new ATOM 0 HB3 HIS A 615 -0.362 -1.888 0.388 1.00 0.00 H new ATOM 0 HD2 HIS A 615 1.551 -0.760 2.170 1.00 0.00 H new ATOM 0 HE1 HIS A 615 4.196 -4.039 1.993 1.00 0.00 H new ATOM 0 HE2 HIS A 615 3.980 -1.613 2.731 1.00 0.00 H new ATOM 356 N ILE A 616 -1.833 -0.827 2.536 1.00 0.00 N ATOM 357 CA ILE A 616 -1.937 0.360 3.377 1.00 0.00 C ATOM 358 C ILE A 616 -2.846 0.106 4.576 1.00 0.00 C ATOM 359 O ILE A 616 -2.665 0.698 5.640 1.00 0.00 O ATOM 360 CB ILE A 616 -2.474 1.568 2.583 1.00 0.00 C ATOM 361 CG1 ILE A 616 -1.641 1.786 1.318 1.00 0.00 C ATOM 362 CG2 ILE A 616 -2.466 2.820 3.448 1.00 0.00 C ATOM 363 CD1 ILE A 616 -2.316 2.675 0.296 1.00 0.00 C ATOM 0 H ILE A 616 -2.279 -0.738 1.623 1.00 0.00 H new ATOM 0 HA ILE A 616 -0.931 0.587 3.730 1.00 0.00 H new ATOM 0 HB ILE A 616 -3.503 1.360 2.289 1.00 0.00 H new ATOM 0 HG12 ILE A 616 -0.683 2.227 1.595 1.00 0.00 H new ATOM 0 HG13 ILE A 616 -1.427 0.819 0.862 1.00 0.00 H new ATOM 0 HG21 ILE A 616 -2.848 3.663 2.872 1.00 0.00 H new ATOM 0 HG22 ILE A 616 -3.097 2.662 4.322 1.00 0.00 H new ATOM 0 HG23 ILE A 616 -1.447 3.033 3.770 1.00 0.00 H new ATOM 0 HD11 ILE A 616 -1.669 2.786 -0.574 1.00 0.00 H new ATOM 0 HD12 ILE A 616 -3.261 2.226 -0.009 1.00 0.00 H new ATOM 0 HD13 ILE A 616 -2.505 3.655 0.734 1.00 0.00 H new ATOM 375 N LYS A 617 -3.824 -0.776 4.397 1.00 0.00 N ATOM 376 CA LYS A 617 -4.760 -1.106 5.465 1.00 0.00 C ATOM 377 C LYS A 617 -4.031 -1.723 6.655 1.00 0.00 C ATOM 378 O LYS A 617 -4.422 -1.526 7.805 1.00 0.00 O ATOM 379 CB LYS A 617 -5.834 -2.068 4.952 1.00 0.00 C ATOM 380 CG LYS A 617 -7.131 -1.378 4.564 1.00 0.00 C ATOM 381 CD LYS A 617 -8.340 -2.238 4.895 1.00 0.00 C ATOM 382 CE LYS A 617 -8.679 -3.184 3.754 1.00 0.00 C ATOM 383 NZ LYS A 617 -10.147 -3.397 3.626 1.00 0.00 N ATOM 0 H LYS A 617 -3.989 -1.275 3.523 1.00 0.00 H new ATOM 0 HA LYS A 617 -5.238 -0.183 5.794 1.00 0.00 H new ATOM 0 HB2 LYS A 617 -5.445 -2.606 4.087 1.00 0.00 H new ATOM 0 HB3 LYS A 617 -6.043 -2.811 5.722 1.00 0.00 H new ATOM 0 HG2 LYS A 617 -7.207 -0.424 5.086 1.00 0.00 H new ATOM 0 HG3 LYS A 617 -7.122 -1.157 3.497 1.00 0.00 H new ATOM 0 HD2 LYS A 617 -8.142 -2.813 5.800 1.00 0.00 H new ATOM 0 HD3 LYS A 617 -9.197 -1.598 5.105 1.00 0.00 H new ATOM 0 HE2 LYS A 617 -8.288 -2.781 2.820 1.00 0.00 H new ATOM 0 HE3 LYS A 617 -8.186 -4.142 3.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 617 -10.336 -4.048 2.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 617 -10.517 -3.806 4.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 617 -10.615 -2.487 3.443 1.00 0.00 H new ATOM 397 N THR A 618 -2.970 -2.470 6.370 1.00 0.00 N ATOM 398 CA THR A 618 -2.186 -3.115 7.415 1.00 0.00 C ATOM 399 C THR A 618 -1.299 -2.102 8.131 1.00 0.00 C ATOM 400 O THR A 618 -1.010 -2.245 9.319 1.00 0.00 O ATOM 401 CB THR A 618 -1.330 -4.233 6.818 1.00 0.00 C ATOM 402 OG1 THR A 618 -1.125 -4.023 5.433 1.00 0.00 O ATOM 403 CG2 THR A 618 -1.940 -5.608 6.987 1.00 0.00 C ATOM 0 H THR A 618 -2.633 -2.643 5.423 1.00 0.00 H new ATOM 0 HA THR A 618 -2.874 -3.544 8.143 1.00 0.00 H new ATOM 0 HB THR A 618 -0.389 -4.200 7.366 1.00 0.00 H new ATOM 0 HG1 THR A 618 -0.683 -3.159 5.295 1.00 0.00 H new ATOM 0 HG21 THR A 618 -1.283 -6.355 6.542 1.00 0.00 H new ATOM 0 HG22 THR A 618 -2.066 -5.822 8.048 1.00 0.00 H new ATOM 0 HG23 THR A 618 -2.911 -5.638 6.493 1.00 0.00 H new ATOM 411 N HIS A 619 -0.871 -1.077 7.401 1.00 0.00 N ATOM 412 CA HIS A 619 -0.018 -0.039 7.967 1.00 0.00 C ATOM 413 C HIS A 619 -0.743 0.714 9.077 1.00 0.00 C ATOM 414 O HIS A 619 -0.127 1.150 10.050 1.00 0.00 O ATOM 415 CB HIS A 619 0.423 0.938 6.875 1.00 0.00 C ATOM 416 CG HIS A 619 1.727 0.573 6.236 1.00 0.00 C ATOM 417 ND1 HIS A 619 2.838 0.163 6.938 1.00 0.00 N ATOM 418 CD2 HIS A 619 2.085 0.561 4.927 1.00 0.00 C ATOM 419 CE1 HIS A 619 3.816 -0.080 6.054 1.00 0.00 C ATOM 420 NE2 HIS A 619 3.410 0.146 4.820 1.00 0.00 N ATOM 0 H HIS A 619 -1.101 -0.943 6.416 1.00 0.00 H new ATOM 0 HA HIS A 619 0.863 -0.519 8.393 1.00 0.00 H new ATOM 0 HB2 HIS A 619 -0.349 0.984 6.106 1.00 0.00 H new ATOM 0 HB3 HIS A 619 0.505 1.937 7.304 1.00 0.00 H new ATOM 0 HD1 HIS A 619 2.905 0.062 7.951 1.00 0.00 H new ATOM 0 HD2 HIS A 619 1.444 0.830 4.100 1.00 0.00 H new ATOM 0 HE1 HIS A 619 4.807 -0.417 6.318 1.00 0.00 H new