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 179:sc= -0.142 USER MOD Set 1.2: A 602 CYS SG : rot -79:sc= -0.945 USER MOD Set 1.3: A 615 HIS : no HE2:sc= -0.144 K(o=-4.2,f=-5.1) USER MOD Set 1.4: A 619 HIS : no HE2:sc= -2.96 K(o=-4.2,f=-7.4!) USER MOD Single : A 604 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 607 MET CE :methyl -150:sc= -0.324 (180deg=-1.23!) 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 -98:sc= 1.18 USER MOD Single : A 614 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 617 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0151) USER MOD Single : A 618 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 599 3.577 2.636 -1.975 1.00 0.00 N ATOM 78 CA CYS A 599 3.167 3.018 -0.629 1.00 0.00 C ATOM 79 C CYS A 599 4.056 4.140 -0.090 1.00 0.00 C ATOM 80 O CYS A 599 5.273 3.984 0.005 1.00 0.00 O ATOM 81 CB CYS A 599 3.232 1.809 0.304 1.00 0.00 C ATOM 82 SG CYS A 599 2.740 2.166 2.006 1.00 0.00 S ATOM 0 HA CYS A 599 2.140 3.381 -0.674 1.00 0.00 H new ATOM 0 HB2 CYS A 599 2.589 1.023 -0.092 1.00 0.00 H new ATOM 0 HB3 CYS A 599 4.250 1.418 0.305 1.00 0.00 H new ATOM 0 HG CYS A 599 2.798 1.076 2.712 1.00 0.00 H new ATOM 87 N PRO A 600 3.460 5.292 0.271 1.00 0.00 N ATOM 88 CA PRO A 600 4.210 6.436 0.798 1.00 0.00 C ATOM 89 C PRO A 600 4.641 6.241 2.250 1.00 0.00 C ATOM 90 O PRO A 600 5.504 6.962 2.751 1.00 0.00 O ATOM 91 CB PRO A 600 3.210 7.585 0.689 1.00 0.00 C ATOM 92 CG PRO A 600 1.877 6.934 0.820 1.00 0.00 C ATOM 93 CD PRO A 600 2.012 5.573 0.191 1.00 0.00 C ATOM 0 HA PRO A 600 5.139 6.600 0.252 1.00 0.00 H new ATOM 0 HB2 PRO A 600 3.369 8.325 1.473 1.00 0.00 H new ATOM 0 HB3 PRO A 600 3.306 8.105 -0.264 1.00 0.00 H new ATOM 0 HG2 PRO A 600 1.585 6.852 1.867 1.00 0.00 H new ATOM 0 HG3 PRO A 600 1.106 7.520 0.319 1.00 0.00 H new ATOM 0 HD2 PRO A 600 1.429 4.824 0.727 1.00 0.00 H new ATOM 0 HD3 PRO A 600 1.660 5.572 -0.841 1.00 0.00 H new ATOM 101 N GLU A 601 4.035 5.268 2.924 1.00 0.00 N ATOM 102 CA GLU A 601 4.359 4.990 4.320 1.00 0.00 C ATOM 103 C GLU A 601 5.441 3.918 4.441 1.00 0.00 C ATOM 104 O GLU A 601 5.629 3.336 5.510 1.00 0.00 O ATOM 105 CB GLU A 601 3.105 4.549 5.076 1.00 0.00 C ATOM 106 CG GLU A 601 2.055 5.640 5.203 1.00 0.00 C ATOM 107 CD GLU A 601 0.641 5.103 5.099 1.00 0.00 C ATOM 108 OE1 GLU A 601 0.425 4.144 4.328 1.00 0.00 O ATOM 109 OE2 GLU A 601 -0.251 5.642 5.787 1.00 0.00 O ATOM 0 H GLU A 601 3.318 4.660 2.527 1.00 0.00 H new ATOM 0 HA GLU A 601 4.743 5.910 4.760 1.00 0.00 H new ATOM 0 HB2 GLU A 601 2.666 3.692 4.566 1.00 0.00 H new ATOM 0 HB3 GLU A 601 3.391 4.214 6.073 1.00 0.00 H new ATOM 0 HG2 GLU A 601 2.178 6.147 6.160 1.00 0.00 H new ATOM 0 HG3 GLU A 601 2.215 6.385 4.424 1.00 0.00 H new ATOM 116 N CYS A 602 6.152 3.660 3.346 1.00 0.00 N ATOM 117 CA CYS A 602 7.213 2.657 3.344 1.00 0.00 C ATOM 118 C CYS A 602 7.921 2.620 1.989 1.00 0.00 C ATOM 119 O CYS A 602 7.554 3.351 1.069 1.00 0.00 O ATOM 120 CB CYS A 602 6.640 1.278 3.693 1.00 0.00 C ATOM 121 SG CYS A 602 5.646 0.527 2.382 1.00 0.00 S ATOM 0 H CYS A 602 6.013 4.130 2.451 1.00 0.00 H new ATOM 0 HA CYS A 602 7.948 2.930 4.102 1.00 0.00 H new ATOM 0 HB2 CYS A 602 7.464 0.607 3.937 1.00 0.00 H new ATOM 0 HB3 CYS A 602 6.027 1.369 4.590 1.00 0.00 H new ATOM 0 HG CYS A 602 4.457 1.052 2.384 1.00 0.00 H new ATOM 126 N PRO A 603 8.952 1.769 1.850 1.00 0.00 N ATOM 127 CA PRO A 603 9.713 1.642 0.615 1.00 0.00 C ATOM 128 C PRO A 603 9.138 0.589 -0.331 1.00 0.00 C ATOM 129 O PRO A 603 9.461 0.570 -1.519 1.00 0.00 O ATOM 130 CB PRO A 603 11.094 1.222 1.116 1.00 0.00 C ATOM 131 CG PRO A 603 10.857 0.512 2.416 1.00 0.00 C ATOM 132 CD PRO A 603 9.464 0.866 2.888 1.00 0.00 C ATOM 0 HA PRO A 603 9.708 2.562 0.031 1.00 0.00 H new ATOM 0 HB2 PRO A 603 11.589 0.568 0.398 1.00 0.00 H new ATOM 0 HB3 PRO A 603 11.740 2.089 1.256 1.00 0.00 H new ATOM 0 HG2 PRO A 603 10.954 -0.566 2.286 1.00 0.00 H new ATOM 0 HG3 PRO A 603 11.599 0.812 3.156 1.00 0.00 H new ATOM 0 HD2 PRO A 603 8.839 -0.022 2.987 1.00 0.00 H new ATOM 0 HD3 PRO A 603 9.485 1.352 3.864 1.00 0.00 H new ATOM 140 N LYS A 604 8.286 -0.284 0.198 1.00 0.00 N ATOM 141 CA LYS A 604 7.672 -1.334 -0.608 1.00 0.00 C ATOM 142 C LYS A 604 6.815 -0.736 -1.719 1.00 0.00 C ATOM 143 O LYS A 604 6.163 0.291 -1.529 1.00 0.00 O ATOM 144 CB LYS A 604 6.822 -2.252 0.272 1.00 0.00 C ATOM 145 CG LYS A 604 7.602 -3.408 0.878 1.00 0.00 C ATOM 146 CD LYS A 604 7.991 -3.125 2.322 1.00 0.00 C ATOM 147 CE LYS A 604 9.500 -3.155 2.511 1.00 0.00 C ATOM 148 NZ LYS A 604 10.020 -4.546 2.613 1.00 0.00 N ATOM 0 H LYS A 604 8.006 -0.285 1.179 1.00 0.00 H new ATOM 0 HA LYS A 604 8.470 -1.920 -1.065 1.00 0.00 H new ATOM 0 HB2 LYS A 604 6.379 -1.663 1.075 1.00 0.00 H new ATOM 0 HB3 LYS A 604 6.000 -2.651 -0.322 1.00 0.00 H new ATOM 0 HG2 LYS A 604 7.001 -4.316 0.834 1.00 0.00 H new ATOM 0 HG3 LYS A 604 8.500 -3.591 0.288 1.00 0.00 H new ATOM 0 HD2 LYS A 604 7.606 -2.149 2.619 1.00 0.00 H new ATOM 0 HD3 LYS A 604 7.527 -3.863 2.976 1.00 0.00 H new ATOM 0 HE2 LYS A 604 9.981 -2.648 1.674 1.00 0.00 H new ATOM 0 HE3 LYS A 604 9.764 -2.602 3.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 604 11.052 -4.522 2.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 604 9.581 -5.022 3.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 604 9.791 -5.067 1.742 1.00 0.00 H new ATOM 162 N ARG A 605 6.820 -1.385 -2.879 1.00 0.00 N ATOM 163 CA ARG A 605 6.043 -0.917 -4.021 1.00 0.00 C ATOM 164 C ARG A 605 5.116 -2.014 -4.535 1.00 0.00 C ATOM 165 O ARG A 605 5.429 -3.201 -4.437 1.00 0.00 O ATOM 166 CB ARG A 605 6.974 -0.454 -5.143 1.00 0.00 C ATOM 167 CG ARG A 605 7.859 0.719 -4.754 1.00 0.00 C ATOM 168 CD ARG A 605 8.828 1.081 -5.869 1.00 0.00 C ATOM 169 NE ARG A 605 10.169 0.558 -5.621 1.00 0.00 N ATOM 170 CZ ARG A 605 11.043 1.123 -4.792 1.00 0.00 C ATOM 171 NH1 ARG A 605 10.722 2.228 -4.130 1.00 0.00 N ATOM 172 NH2 ARG A 605 12.242 0.582 -4.624 1.00 0.00 N ATOM 0 H ARG A 605 7.354 -2.237 -3.053 1.00 0.00 H new ATOM 0 HA ARG A 605 5.434 -0.075 -3.693 1.00 0.00 H new ATOM 0 HB2 ARG A 605 7.605 -1.289 -5.448 1.00 0.00 H new ATOM 0 HB3 ARG A 605 6.374 -0.174 -6.009 1.00 0.00 H new ATOM 0 HG2 ARG A 605 7.237 1.582 -4.517 1.00 0.00 H new ATOM 0 HG3 ARG A 605 8.418 0.471 -3.852 1.00 0.00 H new ATOM 0 HD2 ARG A 605 8.455 0.688 -6.815 1.00 0.00 H new ATOM 0 HD3 ARG A 605 8.875 2.165 -5.970 1.00 0.00 H new ATOM 0 HE ARG A 605 10.452 -0.290 -6.112 1.00 0.00 H new ATOM 0 HH11 ARG A 605 9.801 2.648 -4.256 1.00 0.00 H new ATOM 0 HH12 ARG A 605 11.396 2.657 -3.496 1.00 0.00 H new ATOM 0 HH21 ARG A 605 12.494 -0.267 -5.130 1.00 0.00 H new ATOM 0 HH22 ARG A 605 12.912 1.015 -3.989 1.00 0.00 H new ATOM 186 N PHE A 606 3.975 -1.610 -5.084 1.00 0.00 N ATOM 187 CA PHE A 606 3.003 -2.560 -5.614 1.00 0.00 C ATOM 188 C PHE A 606 2.662 -2.237 -7.065 1.00 0.00 C ATOM 189 O PHE A 606 2.592 -1.070 -7.451 1.00 0.00 O ATOM 190 CB PHE A 606 1.730 -2.547 -4.765 1.00 0.00 C ATOM 191 CG PHE A 606 1.863 -3.298 -3.472 1.00 0.00 C ATOM 192 CD1 PHE A 606 2.792 -2.907 -2.521 1.00 0.00 C ATOM 193 CD2 PHE A 606 1.058 -4.394 -3.206 1.00 0.00 C ATOM 194 CE1 PHE A 606 2.917 -3.596 -1.330 1.00 0.00 C ATOM 195 CE2 PHE A 606 1.178 -5.087 -2.017 1.00 0.00 C ATOM 196 CZ PHE A 606 2.109 -4.688 -1.077 1.00 0.00 C ATOM 0 H PHE A 606 3.701 -0.632 -5.174 1.00 0.00 H new ATOM 0 HA PHE A 606 3.447 -3.555 -5.576 1.00 0.00 H new ATOM 0 HB2 PHE A 606 1.458 -1.514 -4.549 1.00 0.00 H new ATOM 0 HB3 PHE A 606 0.913 -2.978 -5.344 1.00 0.00 H new ATOM 0 HD1 PHE A 606 3.426 -2.054 -2.713 1.00 0.00 H new ATOM 0 HD2 PHE A 606 0.328 -4.710 -3.937 1.00 0.00 H new ATOM 0 HE1 PHE A 606 3.646 -3.281 -0.597 1.00 0.00 H new ATOM 0 HE2 PHE A 606 0.545 -5.940 -1.822 1.00 0.00 H new ATOM 0 HZ PHE A 606 2.205 -5.228 -0.147 1.00 0.00 H new ATOM 206 N MET A 607 2.449 -3.277 -7.864 1.00 0.00 N ATOM 207 CA MET A 607 2.114 -3.103 -9.272 1.00 0.00 C ATOM 208 C MET A 607 0.606 -3.202 -9.490 1.00 0.00 C ATOM 209 O MET A 607 0.149 -3.550 -10.578 1.00 0.00 O ATOM 210 CB MET A 607 2.833 -4.150 -10.124 1.00 0.00 C ATOM 211 CG MET A 607 2.649 -5.573 -9.622 1.00 0.00 C ATOM 212 SD MET A 607 2.971 -6.806 -10.897 1.00 0.00 S ATOM 213 CE MET A 607 1.693 -6.406 -12.086 1.00 0.00 C ATOM 0 H MET A 607 2.502 -4.249 -7.560 1.00 0.00 H new ATOM 0 HA MET A 607 2.443 -2.109 -9.576 1.00 0.00 H new ATOM 0 HB2 MET A 607 2.468 -4.085 -11.149 1.00 0.00 H new ATOM 0 HB3 MET A 607 3.898 -3.917 -10.149 1.00 0.00 H new ATOM 0 HG2 MET A 607 3.317 -5.746 -8.778 1.00 0.00 H new ATOM 0 HG3 MET A 607 1.631 -5.695 -9.253 1.00 0.00 H new ATOM 0 HE1 MET A 607 1.397 -7.309 -12.620 1.00 0.00 H new ATOM 0 HE2 MET A 607 0.829 -5.993 -11.566 1.00 0.00 H new ATOM 0 HE3 MET A 607 2.074 -5.673 -12.797 1.00 0.00 H new ATOM 223 N ARG A 608 -0.161 -2.893 -8.448 1.00 0.00 N ATOM 224 CA ARG A 608 -1.616 -2.947 -8.526 1.00 0.00 C ATOM 225 C ARG A 608 -2.248 -2.073 -7.447 1.00 0.00 C ATOM 226 O ARG A 608 -1.565 -1.600 -6.539 1.00 0.00 O ATOM 227 CB ARG A 608 -2.102 -4.390 -8.383 1.00 0.00 C ATOM 228 CG ARG A 608 -1.706 -5.283 -9.549 1.00 0.00 C ATOM 229 CD ARG A 608 -2.627 -6.486 -9.671 1.00 0.00 C ATOM 230 NE ARG A 608 -3.009 -6.742 -11.058 1.00 0.00 N ATOM 231 CZ ARG A 608 -4.066 -7.470 -11.414 1.00 0.00 C ATOM 232 NH1 ARG A 608 -4.846 -8.017 -10.491 1.00 0.00 N ATOM 233 NH2 ARG A 608 -4.342 -7.651 -12.699 1.00 0.00 N ATOM 0 H ARG A 608 0.202 -2.603 -7.540 1.00 0.00 H new ATOM 0 HA ARG A 608 -1.919 -2.566 -9.501 1.00 0.00 H new ATOM 0 HB2 ARG A 608 -1.700 -4.810 -7.461 1.00 0.00 H new ATOM 0 HB3 ARG A 608 -3.188 -4.391 -8.287 1.00 0.00 H new ATOM 0 HG2 ARG A 608 -1.734 -4.708 -10.474 1.00 0.00 H new ATOM 0 HG3 ARG A 608 -0.679 -5.623 -9.415 1.00 0.00 H new ATOM 0 HD2 ARG A 608 -2.130 -7.366 -9.263 1.00 0.00 H new ATOM 0 HD3 ARG A 608 -3.523 -6.319 -9.073 1.00 0.00 H new ATOM 0 HE ARG A 608 -2.432 -6.340 -11.797 1.00 0.00 H new ATOM 0 HH11 ARG A 608 -4.638 -7.881 -9.502 1.00 0.00 H new ATOM 0 HH12 ARG A 608 -5.654 -8.573 -10.771 1.00 0.00 H new ATOM 0 HH21 ARG A 608 -3.745 -7.233 -13.413 1.00 0.00 H new ATOM 0 HH22 ARG A 608 -5.151 -8.208 -12.973 1.00 0.00 H new ATOM 247 N SER A 609 -3.556 -1.861 -7.554 1.00 0.00 N ATOM 248 CA SER A 609 -4.278 -1.041 -6.587 1.00 0.00 C ATOM 249 C SER A 609 -5.133 -1.904 -5.663 1.00 0.00 C ATOM 250 O SER A 609 -5.408 -1.525 -4.525 1.00 0.00 O ATOM 251 CB SER A 609 -5.159 -0.022 -7.310 1.00 0.00 C ATOM 252 OG SER A 609 -5.923 -0.640 -8.331 1.00 0.00 O ATOM 0 H SER A 609 -4.137 -2.245 -8.299 1.00 0.00 H new ATOM 0 HA SER A 609 -3.543 -0.513 -5.979 1.00 0.00 H new ATOM 0 HB2 SER A 609 -5.825 0.460 -6.594 1.00 0.00 H new ATOM 0 HB3 SER A 609 -4.535 0.761 -7.742 1.00 0.00 H new ATOM 0 HG SER A 609 -6.479 0.033 -8.777 1.00 0.00 H new ATOM 258 N ASP A 610 -5.554 -3.062 -6.161 1.00 0.00 N ATOM 259 CA ASP A 610 -6.381 -3.974 -5.378 1.00 0.00 C ATOM 260 C ASP A 610 -5.679 -4.383 -4.087 1.00 0.00 C ATOM 261 O ASP A 610 -6.273 -4.351 -3.010 1.00 0.00 O ATOM 262 CB ASP A 610 -6.728 -5.218 -6.200 1.00 0.00 C ATOM 263 CG ASP A 610 -5.523 -5.792 -6.918 1.00 0.00 C ATOM 264 OD1 ASP A 610 -5.208 -5.310 -8.027 1.00 0.00 O ATOM 265 OD2 ASP A 610 -4.893 -6.723 -6.372 1.00 0.00 O ATOM 0 H ASP A 610 -5.337 -3.391 -7.102 1.00 0.00 H new ATOM 0 HA ASP A 610 -7.301 -3.450 -5.117 1.00 0.00 H new ATOM 0 HB2 ASP A 610 -7.152 -5.978 -5.543 1.00 0.00 H new ATOM 0 HB3 ASP A 610 -7.496 -4.964 -6.931 1.00 0.00 H new ATOM 270 N HIS A 611 -4.412 -4.772 -4.201 1.00 0.00 N ATOM 271 CA HIS A 611 -3.637 -5.189 -3.043 1.00 0.00 C ATOM 272 C HIS A 611 -3.094 -3.984 -2.286 1.00 0.00 C ATOM 273 O HIS A 611 -3.046 -3.981 -1.056 1.00 0.00 O ATOM 274 CB HIS A 611 -2.487 -6.103 -3.472 1.00 0.00 C ATOM 275 CG HIS A 611 -2.271 -7.263 -2.551 1.00 0.00 C ATOM 276 ND1 HIS A 611 -2.063 -7.140 -1.195 1.00 0.00 N ATOM 277 CD2 HIS A 611 -2.234 -8.594 -2.816 1.00 0.00 C ATOM 278 CE1 HIS A 611 -1.908 -8.371 -0.690 1.00 0.00 C ATOM 279 NE2 HIS A 611 -2.004 -9.290 -1.632 1.00 0.00 N ATOM 0 H HIS A 611 -3.903 -4.806 -5.084 1.00 0.00 H new ATOM 0 HA HIS A 611 -4.299 -5.742 -2.376 1.00 0.00 H new ATOM 0 HB2 HIS A 611 -2.687 -6.478 -4.476 1.00 0.00 H new ATOM 0 HB3 HIS A 611 -1.569 -5.517 -3.527 1.00 0.00 H new ATOM 0 HD2 HIS A 611 -2.363 -9.042 -3.790 1.00 0.00 H new ATOM 0 HE1 HIS A 611 -1.728 -8.584 0.353 1.00 0.00 H new ATOM 0 HE2 HIS A 611 -1.926 -10.300 -1.517 1.00 0.00 H new ATOM 287 N LEU A 612 -2.693 -2.960 -3.028 1.00 0.00 N ATOM 288 CA LEU A 612 -2.160 -1.745 -2.426 1.00 0.00 C ATOM 289 C LEU A 612 -3.203 -1.076 -1.534 1.00 0.00 C ATOM 290 O LEU A 612 -2.869 -0.243 -0.691 1.00 0.00 O ATOM 291 CB LEU A 612 -1.702 -0.774 -3.518 1.00 0.00 C ATOM 292 CG LEU A 612 -0.663 0.265 -3.084 1.00 0.00 C ATOM 293 CD1 LEU A 612 -1.311 1.348 -2.237 1.00 0.00 C ATOM 294 CD2 LEU A 612 0.478 -0.399 -2.324 1.00 0.00 C ATOM 0 H LEU A 612 -2.727 -2.947 -4.047 1.00 0.00 H new ATOM 0 HA LEU A 612 -1.305 -2.017 -1.808 1.00 0.00 H new ATOM 0 HB2 LEU A 612 -1.288 -1.353 -4.344 1.00 0.00 H new ATOM 0 HB3 LEU A 612 -2.576 -0.249 -3.903 1.00 0.00 H new ATOM 0 HG LEU A 612 -0.251 0.730 -3.980 1.00 0.00 H new ATOM 0 HD11 LEU A 612 -0.557 2.076 -1.939 1.00 0.00 H new ATOM 0 HD12 LEU A 612 -2.088 1.847 -2.816 1.00 0.00 H new ATOM 0 HD13 LEU A 612 -1.753 0.899 -1.348 1.00 0.00 H new ATOM 0 HD21 LEU A 612 1.204 0.357 -2.025 1.00 0.00 H new ATOM 0 HD22 LEU A 612 0.084 -0.895 -1.437 1.00 0.00 H new ATOM 0 HD23 LEU A 612 0.963 -1.135 -2.966 1.00 0.00 H new ATOM 306 N SER A 613 -4.469 -1.446 -1.719 1.00 0.00 N ATOM 307 CA SER A 613 -5.552 -0.879 -0.926 1.00 0.00 C ATOM 308 C SER A 613 -5.535 -1.439 0.493 1.00 0.00 C ATOM 309 O SER A 613 -5.749 -0.710 1.461 1.00 0.00 O ATOM 310 CB SER A 613 -6.902 -1.169 -1.585 1.00 0.00 C ATOM 311 OG SER A 613 -7.265 -2.530 -1.427 1.00 0.00 O ATOM 0 H SER A 613 -4.767 -2.134 -2.410 1.00 0.00 H new ATOM 0 HA SER A 613 -5.406 0.200 -0.875 1.00 0.00 H new ATOM 0 HB2 SER A 613 -7.669 -0.531 -1.146 1.00 0.00 H new ATOM 0 HB3 SER A 613 -6.853 -0.923 -2.646 1.00 0.00 H new ATOM 0 HG SER A 613 -7.035 -3.026 -2.240 1.00 0.00 H new ATOM 317 N LYS A 614 -5.278 -2.737 0.606 1.00 0.00 N ATOM 318 CA LYS A 614 -5.230 -3.396 1.906 1.00 0.00 C ATOM 319 C LYS A 614 -3.935 -3.059 2.638 1.00 0.00 C ATOM 320 O LYS A 614 -3.904 -2.985 3.866 1.00 0.00 O ATOM 321 CB LYS A 614 -5.356 -4.911 1.739 1.00 0.00 C ATOM 322 CG LYS A 614 -6.083 -5.591 2.888 1.00 0.00 C ATOM 323 CD LYS A 614 -6.800 -6.851 2.427 1.00 0.00 C ATOM 324 CE LYS A 614 -6.046 -8.106 2.839 1.00 0.00 C ATOM 325 NZ LYS A 614 -6.651 -8.750 4.037 1.00 0.00 N ATOM 0 H LYS A 614 -5.100 -3.354 -0.187 1.00 0.00 H new ATOM 0 HA LYS A 614 -6.068 -3.033 2.501 1.00 0.00 H new ATOM 0 HB2 LYS A 614 -5.884 -5.123 0.809 1.00 0.00 H new ATOM 0 HB3 LYS A 614 -4.359 -5.342 1.645 1.00 0.00 H new ATOM 0 HG2 LYS A 614 -5.370 -5.844 3.673 1.00 0.00 H new ATOM 0 HG3 LYS A 614 -6.804 -4.899 3.324 1.00 0.00 H new ATOM 0 HD2 LYS A 614 -7.805 -6.874 2.849 1.00 0.00 H new ATOM 0 HD3 LYS A 614 -6.911 -6.832 1.343 1.00 0.00 H new ATOM 0 HE2 LYS A 614 -6.040 -8.814 2.010 1.00 0.00 H new ATOM 0 HE3 LYS A 614 -5.007 -7.853 3.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 614 -6.108 -9.601 4.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 614 -6.634 -8.084 4.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 614 -7.635 -9.015 3.829 1.00 0.00 H new ATOM 339 N HIS A 615 -2.866 -2.857 1.873 1.00 0.00 N ATOM 340 CA HIS A 615 -1.566 -2.529 2.446 1.00 0.00 C ATOM 341 C HIS A 615 -1.631 -1.229 3.241 1.00 0.00 C ATOM 342 O HIS A 615 -1.125 -1.149 4.361 1.00 0.00 O ATOM 343 CB HIS A 615 -0.515 -2.412 1.340 1.00 0.00 C ATOM 344 CG HIS A 615 0.888 -2.325 1.855 1.00 0.00 C ATOM 345 ND1 HIS A 615 1.775 -3.378 1.847 1.00 0.00 N ATOM 346 CD2 HIS A 615 1.555 -1.277 2.402 1.00 0.00 C ATOM 347 CE1 HIS A 615 2.928 -2.947 2.377 1.00 0.00 C ATOM 348 NE2 HIS A 615 2.847 -1.679 2.730 1.00 0.00 N ATOM 0 H HIS A 615 -2.875 -2.915 0.855 1.00 0.00 H new ATOM 0 HA HIS A 615 -1.283 -3.333 3.125 1.00 0.00 H new ATOM 0 HB2 HIS A 615 -0.598 -3.274 0.679 1.00 0.00 H new ATOM 0 HB3 HIS A 615 -0.728 -1.528 0.739 1.00 0.00 H new ATOM 0 HD1 HIS A 615 1.588 -4.319 1.500 1.00 0.00 H new ATOM 0 HD2 HIS A 615 1.148 -0.289 2.558 1.00 0.00 H new ATOM 0 HE1 HIS A 615 3.809 -3.559 2.499 1.00 0.00 H new ATOM 356 N ILE A 616 -2.256 -0.212 2.656 1.00 0.00 N ATOM 357 CA ILE A 616 -2.385 1.083 3.313 1.00 0.00 C ATOM 358 C ILE A 616 -3.362 1.010 4.482 1.00 0.00 C ATOM 359 O ILE A 616 -3.219 1.729 5.471 1.00 0.00 O ATOM 360 CB ILE A 616 -2.859 2.170 2.328 1.00 0.00 C ATOM 361 CG1 ILE A 616 -1.984 2.170 1.073 1.00 0.00 C ATOM 362 CG2 ILE A 616 -2.838 3.539 2.993 1.00 0.00 C ATOM 363 CD1 ILE A 616 -2.558 2.988 -0.063 1.00 0.00 C ATOM 0 H ILE A 616 -2.680 -0.260 1.730 1.00 0.00 H new ATOM 0 HA ILE A 616 -1.396 1.349 3.685 1.00 0.00 H new ATOM 0 HB ILE A 616 -3.885 1.947 2.035 1.00 0.00 H new ATOM 0 HG12 ILE A 616 -0.998 2.558 1.327 1.00 0.00 H new ATOM 0 HG13 ILE A 616 -1.845 1.143 0.736 1.00 0.00 H new ATOM 0 HG21 ILE A 616 -3.176 4.294 2.283 1.00 0.00 H new ATOM 0 HG22 ILE A 616 -3.500 3.533 3.859 1.00 0.00 H new ATOM 0 HG23 ILE A 616 -1.823 3.772 3.315 1.00 0.00 H new ATOM 0 HD11 ILE A 616 -1.886 2.943 -0.920 1.00 0.00 H new ATOM 0 HD12 ILE A 616 -3.532 2.587 -0.344 1.00 0.00 H new ATOM 0 HD13 ILE A 616 -2.671 4.024 0.256 1.00 0.00 H new ATOM 375 N LYS A 617 -4.356 0.136 4.362 1.00 0.00 N ATOM 376 CA LYS A 617 -5.359 -0.032 5.408 1.00 0.00 C ATOM 377 C LYS A 617 -4.706 -0.404 6.737 1.00 0.00 C ATOM 378 O LYS A 617 -5.066 0.128 7.787 1.00 0.00 O ATOM 379 CB LYS A 617 -6.372 -1.106 5.005 1.00 0.00 C ATOM 380 CG LYS A 617 -7.659 -0.540 4.427 1.00 0.00 C ATOM 381 CD LYS A 617 -8.286 -1.494 3.424 1.00 0.00 C ATOM 382 CE LYS A 617 -9.803 -1.493 3.528 1.00 0.00 C ATOM 383 NZ LYS A 617 -10.277 -2.228 4.734 1.00 0.00 N ATOM 0 H LYS A 617 -4.489 -0.467 3.550 1.00 0.00 H new ATOM 0 HA LYS A 617 -5.878 0.918 5.534 1.00 0.00 H new ATOM 0 HB2 LYS A 617 -5.914 -1.769 4.271 1.00 0.00 H new ATOM 0 HB3 LYS A 617 -6.611 -1.714 5.878 1.00 0.00 H new ATOM 0 HG2 LYS A 617 -8.365 -0.342 5.233 1.00 0.00 H new ATOM 0 HG3 LYS A 617 -7.453 0.415 3.943 1.00 0.00 H new ATOM 0 HD2 LYS A 617 -7.989 -1.209 2.415 1.00 0.00 H new ATOM 0 HD3 LYS A 617 -7.909 -2.502 3.595 1.00 0.00 H new ATOM 0 HE2 LYS A 617 -10.164 -0.465 3.564 1.00 0.00 H new ATOM 0 HE3 LYS A 617 -10.229 -1.949 2.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 617 -11.312 -2.322 4.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 617 -9.844 -3.173 4.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 617 -10.006 -1.702 5.590 1.00 0.00 H new ATOM 397 N THR A 618 -3.743 -1.319 6.682 1.00 0.00 N ATOM 398 CA THR A 618 -3.041 -1.760 7.882 1.00 0.00 C ATOM 399 C THR A 618 -2.119 -0.664 8.408 1.00 0.00 C ATOM 400 O THR A 618 -1.871 -0.574 9.610 1.00 0.00 O ATOM 401 CB THR A 618 -2.232 -3.025 7.589 1.00 0.00 C ATOM 402 OG1 THR A 618 -1.582 -3.486 8.760 1.00 0.00 O ATOM 403 CG2 THR A 618 -1.175 -2.829 6.525 1.00 0.00 C ATOM 0 H THR A 618 -3.432 -1.769 5.821 1.00 0.00 H new ATOM 0 HA THR A 618 -3.785 -1.981 8.647 1.00 0.00 H new ATOM 0 HB THR A 618 -2.958 -3.753 7.226 1.00 0.00 H new ATOM 0 HG1 THR A 618 -1.071 -4.296 8.553 1.00 0.00 H new ATOM 0 HG21 THR A 618 -0.639 -3.765 6.367 1.00 0.00 H new ATOM 0 HG22 THR A 618 -1.649 -2.521 5.593 1.00 0.00 H new ATOM 0 HG23 THR A 618 -0.473 -2.059 6.847 1.00 0.00 H new ATOM 411 N HIS A 619 -1.616 0.168 7.501 1.00 0.00 N ATOM 412 CA HIS A 619 -0.723 1.258 7.877 1.00 0.00 C ATOM 413 C HIS A 619 -1.406 2.210 8.854 1.00 0.00 C ATOM 414 O HIS A 619 -0.751 2.828 9.693 1.00 0.00 O ATOM 415 CB HIS A 619 -0.267 2.024 6.633 1.00 0.00 C ATOM 416 CG HIS A 619 1.034 1.537 6.074 1.00 0.00 C ATOM 417 ND1 HIS A 619 2.074 1.069 6.847 1.00 0.00 N ATOM 418 CD2 HIS A 619 1.455 1.447 4.786 1.00 0.00 C ATOM 419 CE1 HIS A 619 3.072 0.718 6.024 1.00 0.00 C ATOM 420 NE2 HIS A 619 2.746 0.927 4.763 1.00 0.00 N ATOM 0 H HIS A 619 -1.812 0.108 6.502 1.00 0.00 H new ATOM 0 HA HIS A 619 0.149 0.827 8.369 1.00 0.00 H new ATOM 0 HB2 HIS A 619 -1.036 1.944 5.865 1.00 0.00 H new ATOM 0 HB3 HIS A 619 -0.173 3.081 6.881 1.00 0.00 H new ATOM 0 HD1 HIS A 619 2.083 1.002 7.865 1.00 0.00 H new ATOM 0 HD2 HIS A 619 0.880 1.733 3.918 1.00 0.00 H new ATOM 0 HE1 HIS A 619 4.020 0.316 6.351 1.00 0.00 H new