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 -165:sc= -0.0668 USER MOD Set 1.2: A 602 CYS SG : rot -46:sc= -0.809 USER MOD Set 1.3: A 615 HIS : no HD1:sc= 0.259 K(o=-3.6,f=-9.8!) USER MOD Set 1.4: A 619 HIS : no HE2:sc= -2.94 K(o=-3.6,f=-6.5!) 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= -0.0969 X(o=-0.097,f=-0.00054) 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 599 3.188 2.192 -1.674 1.00 0.00 N ATOM 78 CA CYS A 599 3.180 2.469 -0.243 1.00 0.00 C ATOM 79 C CYS A 599 4.194 3.559 0.107 1.00 0.00 C ATOM 80 O CYS A 599 5.361 3.474 -0.274 1.00 0.00 O ATOM 81 CB CYS A 599 3.496 1.195 0.540 1.00 0.00 C ATOM 82 SG CYS A 599 3.538 1.423 2.332 1.00 0.00 S ATOM 0 HA CYS A 599 2.186 2.822 0.030 1.00 0.00 H new ATOM 0 HB2 CYS A 599 2.750 0.438 0.298 1.00 0.00 H new ATOM 0 HB3 CYS A 599 4.461 0.809 0.211 1.00 0.00 H new ATOM 0 HG CYS A 599 4.109 0.395 2.887 1.00 0.00 H new ATOM 87 N PRO A 600 3.763 4.603 0.839 1.00 0.00 N ATOM 88 CA PRO A 600 4.642 5.704 1.233 1.00 0.00 C ATOM 89 C PRO A 600 5.499 5.358 2.447 1.00 0.00 C ATOM 90 O PRO A 600 6.640 5.804 2.561 1.00 0.00 O ATOM 91 CB PRO A 600 3.656 6.818 1.574 1.00 0.00 C ATOM 92 CG PRO A 600 2.450 6.105 2.082 1.00 0.00 C ATOM 93 CD PRO A 600 2.386 4.795 1.338 1.00 0.00 C ATOM 0 HA PRO A 600 5.356 5.964 0.452 1.00 0.00 H new ATOM 0 HB2 PRO A 600 4.064 7.493 2.326 1.00 0.00 H new ATOM 0 HB3 PRO A 600 3.421 7.422 0.698 1.00 0.00 H new ATOM 0 HG2 PRO A 600 2.521 5.938 3.157 1.00 0.00 H new ATOM 0 HG3 PRO A 600 1.549 6.694 1.910 1.00 0.00 H new ATOM 0 HD2 PRO A 600 2.080 3.978 1.992 1.00 0.00 H new ATOM 0 HD3 PRO A 600 1.666 4.835 0.520 1.00 0.00 H new ATOM 101 N GLU A 601 4.938 4.563 3.352 1.00 0.00 N ATOM 102 CA GLU A 601 5.648 4.158 4.561 1.00 0.00 C ATOM 103 C GLU A 601 6.891 3.339 4.223 1.00 0.00 C ATOM 104 O GLU A 601 7.845 3.295 4.999 1.00 0.00 O ATOM 105 CB GLU A 601 4.723 3.349 5.472 1.00 0.00 C ATOM 106 CG GLU A 601 3.932 4.204 6.449 1.00 0.00 C ATOM 107 CD GLU A 601 2.575 4.605 5.906 1.00 0.00 C ATOM 108 OE1 GLU A 601 1.969 3.800 5.168 1.00 0.00 O ATOM 109 OE2 GLU A 601 2.119 5.725 6.218 1.00 0.00 O ATOM 0 H GLU A 601 3.994 4.186 3.272 1.00 0.00 H new ATOM 0 HA GLU A 601 5.965 5.061 5.082 1.00 0.00 H new ATOM 0 HB2 GLU A 601 4.028 2.779 4.856 1.00 0.00 H new ATOM 0 HB3 GLU A 601 5.318 2.628 6.032 1.00 0.00 H new ATOM 0 HG2 GLU A 601 3.798 3.655 7.381 1.00 0.00 H new ATOM 0 HG3 GLU A 601 4.504 5.101 6.687 1.00 0.00 H new ATOM 116 N CYS A 602 6.874 2.690 3.063 1.00 0.00 N ATOM 117 CA CYS A 602 8.001 1.875 2.628 1.00 0.00 C ATOM 118 C CYS A 602 8.341 2.168 1.169 1.00 0.00 C ATOM 119 O CYS A 602 7.659 2.954 0.512 1.00 0.00 O ATOM 120 CB CYS A 602 7.682 0.388 2.820 1.00 0.00 C ATOM 121 SG CYS A 602 6.386 -0.243 1.729 1.00 0.00 S ATOM 0 H CYS A 602 6.092 2.713 2.408 1.00 0.00 H new ATOM 0 HA CYS A 602 8.870 2.126 3.237 1.00 0.00 H new ATOM 0 HB2 CYS A 602 8.591 -0.190 2.657 1.00 0.00 H new ATOM 0 HB3 CYS A 602 7.381 0.224 3.855 1.00 0.00 H new ATOM 0 HG CYS A 602 5.384 0.585 1.721 1.00 0.00 H new ATOM 126 N PRO A 603 9.406 1.545 0.641 1.00 0.00 N ATOM 127 CA PRO A 603 9.833 1.748 -0.734 1.00 0.00 C ATOM 128 C PRO A 603 9.168 0.778 -1.708 1.00 0.00 C ATOM 129 O PRO A 603 9.208 0.982 -2.921 1.00 0.00 O ATOM 130 CB PRO A 603 11.338 1.498 -0.660 1.00 0.00 C ATOM 131 CG PRO A 603 11.543 0.574 0.504 1.00 0.00 C ATOM 132 CD PRO A 603 10.283 0.599 1.341 1.00 0.00 C ATOM 0 HA PRO A 603 9.563 2.735 -1.109 1.00 0.00 H new ATOM 0 HB2 PRO A 603 11.706 1.051 -1.584 1.00 0.00 H new ATOM 0 HB3 PRO A 603 11.883 2.431 -0.519 1.00 0.00 H new ATOM 0 HG2 PRO A 603 11.751 -0.438 0.157 1.00 0.00 H new ATOM 0 HG3 PRO A 603 12.402 0.890 1.096 1.00 0.00 H new ATOM 0 HD2 PRO A 603 9.830 -0.390 1.408 1.00 0.00 H new ATOM 0 HD3 PRO A 603 10.488 0.925 2.361 1.00 0.00 H new ATOM 140 N LYS A 604 8.554 -0.274 -1.173 1.00 0.00 N ATOM 141 CA LYS A 604 7.881 -1.265 -2.004 1.00 0.00 C ATOM 142 C LYS A 604 6.750 -0.623 -2.802 1.00 0.00 C ATOM 143 O LYS A 604 5.986 0.185 -2.274 1.00 0.00 O ATOM 144 CB LYS A 604 7.329 -2.399 -1.137 1.00 0.00 C ATOM 145 CG LYS A 604 8.317 -3.535 -0.920 1.00 0.00 C ATOM 146 CD LYS A 604 8.419 -3.917 0.548 1.00 0.00 C ATOM 147 CE LYS A 604 9.470 -4.992 0.772 1.00 0.00 C ATOM 148 NZ LYS A 604 10.221 -4.779 2.040 1.00 0.00 N ATOM 0 H LYS A 604 8.509 -0.461 -0.171 1.00 0.00 H new ATOM 0 HA LYS A 604 8.610 -1.675 -2.703 1.00 0.00 H new ATOM 0 HB2 LYS A 604 7.035 -1.995 -0.169 1.00 0.00 H new ATOM 0 HB3 LYS A 604 6.428 -2.796 -1.604 1.00 0.00 H new ATOM 0 HG2 LYS A 604 8.007 -4.403 -1.502 1.00 0.00 H new ATOM 0 HG3 LYS A 604 9.299 -3.239 -1.288 1.00 0.00 H new ATOM 0 HD2 LYS A 604 8.668 -3.035 1.138 1.00 0.00 H new ATOM 0 HD3 LYS A 604 7.451 -4.274 0.900 1.00 0.00 H new ATOM 0 HE2 LYS A 604 8.990 -5.970 0.795 1.00 0.00 H new ATOM 0 HE3 LYS A 604 10.167 -4.998 -0.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 604 10.928 -5.533 2.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 604 10.701 -3.857 2.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 604 9.560 -4.798 2.843 1.00 0.00 H new ATOM 162 N ARG A 605 6.651 -0.984 -4.077 1.00 0.00 N ATOM 163 CA ARG A 605 5.614 -0.440 -4.947 1.00 0.00 C ATOM 164 C ARG A 605 4.684 -1.541 -5.445 1.00 0.00 C ATOM 165 O ARG A 605 5.048 -2.717 -5.457 1.00 0.00 O ATOM 166 CB ARG A 605 6.247 0.285 -6.136 1.00 0.00 C ATOM 167 CG ARG A 605 7.377 1.223 -5.745 1.00 0.00 C ATOM 168 CD ARG A 605 8.049 1.829 -6.967 1.00 0.00 C ATOM 169 NE ARG A 605 7.494 3.139 -7.303 1.00 0.00 N ATOM 170 CZ ARG A 605 6.428 3.319 -8.082 1.00 0.00 C ATOM 171 NH1 ARG A 605 5.798 2.279 -8.614 1.00 0.00 N ATOM 172 NH2 ARG A 605 5.991 4.547 -8.330 1.00 0.00 N ATOM 0 H ARG A 605 7.276 -1.650 -4.531 1.00 0.00 H new ATOM 0 HA ARG A 605 5.025 0.270 -4.367 1.00 0.00 H new ATOM 0 HB2 ARG A 605 6.627 -0.454 -6.841 1.00 0.00 H new ATOM 0 HB3 ARG A 605 5.477 0.855 -6.656 1.00 0.00 H new ATOM 0 HG2 ARG A 605 6.987 2.019 -5.111 1.00 0.00 H new ATOM 0 HG3 ARG A 605 8.115 0.679 -5.155 1.00 0.00 H new ATOM 0 HD2 ARG A 605 9.119 1.925 -6.782 1.00 0.00 H new ATOM 0 HD3 ARG A 605 7.931 1.156 -7.817 1.00 0.00 H new ATOM 0 HE ARG A 605 7.951 3.966 -6.918 1.00 0.00 H new ATOM 0 HH11 ARG A 605 6.129 1.332 -8.428 1.00 0.00 H new ATOM 0 HH12 ARG A 605 4.983 2.426 -9.209 1.00 0.00 H new ATOM 0 HH21 ARG A 605 6.471 5.351 -7.925 1.00 0.00 H new ATOM 0 HH22 ARG A 605 5.175 4.687 -8.926 1.00 0.00 H new ATOM 186 N PHE A 606 3.482 -1.150 -5.857 1.00 0.00 N ATOM 187 CA PHE A 606 2.498 -2.102 -6.358 1.00 0.00 C ATOM 188 C PHE A 606 1.950 -1.653 -7.708 1.00 0.00 C ATOM 189 O PHE A 606 1.885 -0.458 -7.996 1.00 0.00 O ATOM 190 CB PHE A 606 1.352 -2.259 -5.356 1.00 0.00 C ATOM 191 CG PHE A 606 1.777 -2.863 -4.048 1.00 0.00 C ATOM 192 CD1 PHE A 606 2.685 -2.210 -3.230 1.00 0.00 C ATOM 193 CD2 PHE A 606 1.267 -4.084 -3.636 1.00 0.00 C ATOM 194 CE1 PHE A 606 3.077 -2.764 -2.026 1.00 0.00 C ATOM 195 CE2 PHE A 606 1.655 -4.643 -2.433 1.00 0.00 C ATOM 196 CZ PHE A 606 2.561 -3.982 -1.627 1.00 0.00 C ATOM 0 H PHE A 606 3.166 -0.180 -5.854 1.00 0.00 H new ATOM 0 HA PHE A 606 2.992 -3.065 -6.487 1.00 0.00 H new ATOM 0 HB2 PHE A 606 0.908 -1.281 -5.168 1.00 0.00 H new ATOM 0 HB3 PHE A 606 0.575 -2.882 -5.799 1.00 0.00 H new ATOM 0 HD1 PHE A 606 3.091 -1.257 -3.537 1.00 0.00 H new ATOM 0 HD2 PHE A 606 0.558 -4.605 -4.262 1.00 0.00 H new ATOM 0 HE1 PHE A 606 3.786 -2.245 -1.398 1.00 0.00 H new ATOM 0 HE2 PHE A 606 1.250 -5.595 -2.124 1.00 0.00 H new ATOM 0 HZ PHE A 606 2.866 -4.416 -0.686 1.00 0.00 H new ATOM 206 N MET A 607 1.553 -2.617 -8.533 1.00 0.00 N ATOM 207 CA MET A 607 1.007 -2.316 -9.851 1.00 0.00 C ATOM 208 C MET A 607 -0.518 -2.245 -9.811 1.00 0.00 C ATOM 209 O MET A 607 -1.179 -2.344 -10.845 1.00 0.00 O ATOM 210 CB MET A 607 1.453 -3.373 -10.864 1.00 0.00 C ATOM 211 CG MET A 607 2.819 -3.097 -11.470 1.00 0.00 C ATOM 212 SD MET A 607 2.796 -1.722 -12.637 1.00 0.00 S ATOM 213 CE MET A 607 3.367 -2.533 -14.128 1.00 0.00 C ATOM 0 H MET A 607 1.599 -3.612 -8.312 1.00 0.00 H new ATOM 0 HA MET A 607 1.388 -1.342 -10.158 1.00 0.00 H new ATOM 0 HB2 MET A 607 1.472 -4.347 -10.376 1.00 0.00 H new ATOM 0 HB3 MET A 607 0.715 -3.432 -11.664 1.00 0.00 H new ATOM 0 HG2 MET A 607 3.529 -2.879 -10.672 1.00 0.00 H new ATOM 0 HG3 MET A 607 3.175 -3.994 -11.978 1.00 0.00 H new ATOM 0 HE1 MET A 607 3.406 -1.810 -14.943 1.00 0.00 H new ATOM 0 HE2 MET A 607 4.362 -2.945 -13.960 1.00 0.00 H new ATOM 0 HE3 MET A 607 2.680 -3.338 -14.390 1.00 0.00 H new ATOM 223 N ARG A 608 -1.072 -2.073 -8.613 1.00 0.00 N ATOM 224 CA ARG A 608 -2.517 -1.988 -8.444 1.00 0.00 C ATOM 225 C ARG A 608 -2.870 -1.149 -7.220 1.00 0.00 C ATOM 226 O ARG A 608 -1.989 -0.717 -6.477 1.00 0.00 O ATOM 227 CB ARG A 608 -3.120 -3.387 -8.303 1.00 0.00 C ATOM 228 CG ARG A 608 -3.148 -4.173 -9.605 1.00 0.00 C ATOM 229 CD ARG A 608 -2.019 -5.190 -9.667 1.00 0.00 C ATOM 230 NE ARG A 608 -2.075 -6.138 -8.557 1.00 0.00 N ATOM 231 CZ ARG A 608 -1.043 -6.879 -8.162 1.00 0.00 C ATOM 232 NH1 ARG A 608 0.127 -6.786 -8.782 1.00 0.00 N ATOM 233 NH2 ARG A 608 -1.180 -7.716 -7.142 1.00 0.00 N ATOM 0 H ARG A 608 -0.541 -1.990 -7.746 1.00 0.00 H new ATOM 0 HA ARG A 608 -2.933 -1.507 -9.329 1.00 0.00 H new ATOM 0 HB2 ARG A 608 -2.548 -3.947 -7.563 1.00 0.00 H new ATOM 0 HB3 ARG A 608 -4.137 -3.298 -7.920 1.00 0.00 H new ATOM 0 HG2 ARG A 608 -4.106 -4.685 -9.702 1.00 0.00 H new ATOM 0 HG3 ARG A 608 -3.067 -3.486 -10.448 1.00 0.00 H new ATOM 0 HD2 ARG A 608 -2.072 -5.733 -10.611 1.00 0.00 H new ATOM 0 HD3 ARG A 608 -1.061 -4.670 -9.652 1.00 0.00 H new ATOM 0 HE ARG A 608 -2.957 -6.238 -8.055 1.00 0.00 H new ATOM 0 HH11 ARG A 608 0.239 -6.144 -9.566 1.00 0.00 H new ATOM 0 HH12 ARG A 608 0.914 -7.357 -8.474 1.00 0.00 H new ATOM 0 HH21 ARG A 608 -2.076 -7.791 -6.661 1.00 0.00 H new ATOM 0 HH22 ARG A 608 -0.389 -8.284 -6.839 1.00 0.00 H new ATOM 247 N SER A 609 -4.163 -0.924 -7.016 1.00 0.00 N ATOM 248 CA SER A 609 -4.633 -0.138 -5.881 1.00 0.00 C ATOM 249 C SER A 609 -5.399 -1.010 -4.889 1.00 0.00 C ATOM 250 O SER A 609 -5.482 -0.689 -3.703 1.00 0.00 O ATOM 251 CB SER A 609 -5.523 1.009 -6.362 1.00 0.00 C ATOM 252 OG SER A 609 -6.280 0.627 -7.498 1.00 0.00 O ATOM 0 H SER A 609 -4.905 -1.275 -7.622 1.00 0.00 H new ATOM 0 HA SER A 609 -3.761 0.274 -5.374 1.00 0.00 H new ATOM 0 HB2 SER A 609 -6.195 1.313 -5.559 1.00 0.00 H new ATOM 0 HB3 SER A 609 -4.906 1.874 -6.606 1.00 0.00 H new ATOM 0 HG SER A 609 -6.842 1.377 -7.784 1.00 0.00 H new ATOM 258 N ASP A 610 -5.959 -2.111 -5.379 1.00 0.00 N ATOM 259 CA ASP A 610 -6.719 -3.023 -4.533 1.00 0.00 C ATOM 260 C ASP A 610 -5.810 -3.732 -3.533 1.00 0.00 C ATOM 261 O ASP A 610 -6.117 -3.802 -2.343 1.00 0.00 O ATOM 262 CB ASP A 610 -7.456 -4.053 -5.392 1.00 0.00 C ATOM 263 CG ASP A 610 -8.919 -4.179 -5.015 1.00 0.00 C ATOM 264 OD1 ASP A 610 -9.227 -4.952 -4.083 1.00 0.00 O ATOM 265 OD2 ASP A 610 -9.757 -3.506 -5.652 1.00 0.00 O ATOM 0 H ASP A 610 -5.901 -2.393 -6.357 1.00 0.00 H new ATOM 0 HA ASP A 610 -7.448 -2.436 -3.975 1.00 0.00 H new ATOM 0 HB2 ASP A 610 -7.377 -3.770 -6.442 1.00 0.00 H new ATOM 0 HB3 ASP A 610 -6.971 -5.024 -5.286 1.00 0.00 H new ATOM 270 N HIS A 611 -4.691 -4.259 -4.022 1.00 0.00 N ATOM 271 CA HIS A 611 -3.744 -4.963 -3.171 1.00 0.00 C ATOM 272 C HIS A 611 -2.927 -3.984 -2.337 1.00 0.00 C ATOM 273 O HIS A 611 -2.554 -4.280 -1.202 1.00 0.00 O ATOM 274 CB HIS A 611 -2.813 -5.834 -4.016 1.00 0.00 C ATOM 275 CG HIS A 611 -3.415 -7.147 -4.410 1.00 0.00 C ATOM 276 ND1 HIS A 611 -3.123 -8.342 -3.791 1.00 0.00 N ATOM 277 CD2 HIS A 611 -4.313 -7.440 -5.386 1.00 0.00 C ATOM 278 CE1 HIS A 611 -3.835 -9.303 -4.396 1.00 0.00 C ATOM 279 NE2 HIS A 611 -4.574 -8.808 -5.370 1.00 0.00 N ATOM 0 H HIS A 611 -4.420 -4.210 -5.004 1.00 0.00 H new ATOM 0 HA HIS A 611 -4.311 -5.602 -2.494 1.00 0.00 H new ATOM 0 HB2 HIS A 611 -2.535 -5.286 -4.916 1.00 0.00 H new ATOM 0 HB3 HIS A 611 -1.895 -6.018 -3.458 1.00 0.00 H new ATOM 0 HD2 HIS A 611 -4.754 -6.726 -6.066 1.00 0.00 H new ATOM 0 HE1 HIS A 611 -3.807 -10.347 -4.122 1.00 0.00 H new ATOM 0 HE2 HIS A 611 -5.206 -9.321 -5.985 1.00 0.00 H new ATOM 287 N LEU A 612 -2.654 -2.816 -2.906 1.00 0.00 N ATOM 288 CA LEU A 612 -1.883 -1.792 -2.214 1.00 0.00 C ATOM 289 C LEU A 612 -2.639 -1.258 -0.999 1.00 0.00 C ATOM 290 O LEU A 612 -2.059 -0.592 -0.143 1.00 0.00 O ATOM 291 CB LEU A 612 -1.552 -0.644 -3.170 1.00 0.00 C ATOM 292 CG LEU A 612 -0.144 -0.064 -3.022 1.00 0.00 C ATOM 293 CD1 LEU A 612 0.133 0.957 -4.116 1.00 0.00 C ATOM 294 CD2 LEU A 612 0.030 0.562 -1.646 1.00 0.00 C ATOM 0 H LEU A 612 -2.955 -2.555 -3.845 1.00 0.00 H new ATOM 0 HA LEU A 612 -0.956 -2.247 -1.865 1.00 0.00 H new ATOM 0 HB2 LEU A 612 -1.678 -0.996 -4.194 1.00 0.00 H new ATOM 0 HB3 LEU A 612 -2.276 0.156 -3.017 1.00 0.00 H new ATOM 0 HG LEU A 612 0.576 -0.876 -3.124 1.00 0.00 H new ATOM 0 HD11 LEU A 612 1.139 1.358 -3.993 1.00 0.00 H new ATOM 0 HD12 LEU A 612 0.050 0.477 -5.091 1.00 0.00 H new ATOM 0 HD13 LEU A 612 -0.592 1.768 -4.048 1.00 0.00 H new ATOM 0 HD21 LEU A 612 1.037 0.970 -1.557 1.00 0.00 H new ATOM 0 HD22 LEU A 612 -0.699 1.362 -1.515 1.00 0.00 H new ATOM 0 HD23 LEU A 612 -0.123 -0.197 -0.879 1.00 0.00 H new ATOM 306 N SER A 613 -3.936 -1.552 -0.927 1.00 0.00 N ATOM 307 CA SER A 613 -4.760 -1.097 0.186 1.00 0.00 C ATOM 308 C SER A 613 -4.552 -1.980 1.412 1.00 0.00 C ATOM 309 O SER A 613 -4.540 -1.496 2.544 1.00 0.00 O ATOM 310 CB SER A 613 -6.237 -1.097 -0.212 1.00 0.00 C ATOM 311 OG SER A 613 -7.067 -0.849 0.909 1.00 0.00 O ATOM 0 H SER A 613 -4.436 -2.102 -1.626 1.00 0.00 H new ATOM 0 HA SER A 613 -4.459 -0.080 0.437 1.00 0.00 H new ATOM 0 HB2 SER A 613 -6.412 -0.337 -0.973 1.00 0.00 H new ATOM 0 HB3 SER A 613 -6.497 -2.058 -0.656 1.00 0.00 H new ATOM 0 HG SER A 613 -8.006 -0.853 0.628 1.00 0.00 H new ATOM 317 N LYS A 614 -4.390 -3.279 1.179 1.00 0.00 N ATOM 318 CA LYS A 614 -4.184 -4.230 2.265 1.00 0.00 C ATOM 319 C LYS A 614 -2.784 -4.090 2.854 1.00 0.00 C ATOM 320 O LYS A 614 -2.575 -4.319 4.045 1.00 0.00 O ATOM 321 CB LYS A 614 -4.398 -5.660 1.765 1.00 0.00 C ATOM 322 CG LYS A 614 -4.736 -6.646 2.871 1.00 0.00 C ATOM 323 CD LYS A 614 -3.502 -7.399 3.343 1.00 0.00 C ATOM 324 CE LYS A 614 -3.819 -8.854 3.644 1.00 0.00 C ATOM 325 NZ LYS A 614 -3.468 -9.747 2.505 1.00 0.00 N ATOM 0 H LYS A 614 -4.397 -3.696 0.248 1.00 0.00 H new ATOM 0 HA LYS A 614 -4.911 -4.012 3.048 1.00 0.00 H new ATOM 0 HB2 LYS A 614 -5.202 -5.662 1.029 1.00 0.00 H new ATOM 0 HB3 LYS A 614 -3.496 -5.996 1.253 1.00 0.00 H new ATOM 0 HG2 LYS A 614 -5.182 -6.113 3.711 1.00 0.00 H new ATOM 0 HG3 LYS A 614 -5.481 -7.356 2.512 1.00 0.00 H new ATOM 0 HD2 LYS A 614 -2.727 -7.345 2.578 1.00 0.00 H new ATOM 0 HD3 LYS A 614 -3.102 -6.920 4.237 1.00 0.00 H new ATOM 0 HE2 LYS A 614 -3.272 -9.168 4.533 1.00 0.00 H new ATOM 0 HE3 LYS A 614 -4.880 -8.955 3.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 614 -3.700 -10.731 2.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 614 -4.008 -9.464 1.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 614 -2.450 -9.671 2.305 1.00 0.00 H new ATOM 339 N HIS A 615 -1.827 -3.717 2.010 1.00 0.00 N ATOM 340 CA HIS A 615 -0.445 -3.551 2.445 1.00 0.00 C ATOM 341 C HIS A 615 -0.330 -2.490 3.536 1.00 0.00 C ATOM 342 O HIS A 615 0.368 -2.683 4.530 1.00 0.00 O ATOM 343 CB HIS A 615 0.440 -3.172 1.256 1.00 0.00 C ATOM 344 CG HIS A 615 1.893 -3.075 1.598 1.00 0.00 C ATOM 345 ND1 HIS A 615 2.746 -4.156 1.640 1.00 0.00 N ATOM 346 CD2 HIS A 615 2.645 -1.992 1.919 1.00 0.00 C ATOM 347 CE1 HIS A 615 3.962 -3.706 1.978 1.00 0.00 C ATOM 348 NE2 HIS A 615 3.955 -2.399 2.158 1.00 0.00 N ATOM 0 H HIS A 615 -1.984 -3.524 1.021 1.00 0.00 H new ATOM 0 HA HIS A 615 -0.108 -4.502 2.858 1.00 0.00 H new ATOM 0 HB2 HIS A 615 0.310 -3.912 0.466 1.00 0.00 H new ATOM 0 HB3 HIS A 615 0.105 -2.215 0.855 1.00 0.00 H new ATOM 0 HD2 HIS A 615 2.285 -0.976 1.980 1.00 0.00 H new ATOM 0 HE1 HIS A 615 4.835 -4.332 2.089 1.00 0.00 H new ATOM 0 HE2 HIS A 615 4.745 -1.809 2.418 1.00 0.00 H new ATOM 356 N ILE A 616 -1.016 -1.368 3.343 1.00 0.00 N ATOM 357 CA ILE A 616 -0.985 -0.276 4.311 1.00 0.00 C ATOM 358 C ILE A 616 -1.432 -0.744 5.694 1.00 0.00 C ATOM 359 O ILE A 616 -0.999 -0.203 6.711 1.00 0.00 O ATOM 360 CB ILE A 616 -1.877 0.901 3.866 1.00 0.00 C ATOM 361 CG1 ILE A 616 -1.545 1.313 2.430 1.00 0.00 C ATOM 362 CG2 ILE A 616 -1.707 2.083 4.811 1.00 0.00 C ATOM 363 CD1 ILE A 616 -0.082 1.636 2.215 1.00 0.00 C ATOM 0 H ILE A 616 -1.600 -1.191 2.526 1.00 0.00 H new ATOM 0 HA ILE A 616 0.050 0.062 4.364 1.00 0.00 H new ATOM 0 HB ILE A 616 -2.917 0.577 3.900 1.00 0.00 H new ATOM 0 HG12 ILE A 616 -1.834 0.508 1.754 1.00 0.00 H new ATOM 0 HG13 ILE A 616 -2.144 2.184 2.163 1.00 0.00 H new ATOM 0 HG21 ILE A 616 -2.343 2.905 4.483 1.00 0.00 H new ATOM 0 HG22 ILE A 616 -1.990 1.785 5.821 1.00 0.00 H new ATOM 0 HG23 ILE A 616 -0.666 2.406 4.806 1.00 0.00 H new ATOM 0 HD11 ILE A 616 0.079 1.920 1.175 1.00 0.00 H new ATOM 0 HD12 ILE A 616 0.208 2.461 2.865 1.00 0.00 H new ATOM 0 HD13 ILE A 616 0.522 0.760 2.450 1.00 0.00 H new ATOM 375 N LYS A 617 -2.303 -1.747 5.725 1.00 0.00 N ATOM 376 CA LYS A 617 -2.812 -2.282 6.985 1.00 0.00 C ATOM 377 C LYS A 617 -1.672 -2.703 7.910 1.00 0.00 C ATOM 378 O LYS A 617 -1.808 -2.664 9.133 1.00 0.00 O ATOM 379 CB LYS A 617 -3.734 -3.473 6.723 1.00 0.00 C ATOM 380 CG LYS A 617 -4.964 -3.122 5.902 1.00 0.00 C ATOM 381 CD LYS A 617 -6.149 -4.006 6.266 1.00 0.00 C ATOM 382 CE LYS A 617 -7.268 -3.207 6.918 1.00 0.00 C ATOM 383 NZ LYS A 617 -8.488 -3.162 6.065 1.00 0.00 N ATOM 0 H LYS A 617 -2.672 -2.207 4.893 1.00 0.00 H new ATOM 0 HA LYS A 617 -3.377 -1.491 7.477 1.00 0.00 H new ATOM 0 HB2 LYS A 617 -3.172 -4.250 6.205 1.00 0.00 H new ATOM 0 HB3 LYS A 617 -4.052 -3.892 7.678 1.00 0.00 H new ATOM 0 HG2 LYS A 617 -5.225 -2.076 6.065 1.00 0.00 H new ATOM 0 HG3 LYS A 617 -4.738 -3.233 4.841 1.00 0.00 H new ATOM 0 HD2 LYS A 617 -6.527 -4.496 5.369 1.00 0.00 H new ATOM 0 HD3 LYS A 617 -5.821 -4.793 6.945 1.00 0.00 H new ATOM 0 HE2 LYS A 617 -7.516 -3.650 7.883 1.00 0.00 H new ATOM 0 HE3 LYS A 617 -6.923 -2.191 7.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 617 -9.227 -2.609 6.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 617 -8.258 -2.716 5.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 617 -8.832 -4.129 5.900 1.00 0.00 H new ATOM 397 N THR A 618 -0.550 -3.106 7.321 1.00 0.00 N ATOM 398 CA THR A 618 0.607 -3.533 8.101 1.00 0.00 C ATOM 399 C THR A 618 1.264 -2.345 8.797 1.00 0.00 C ATOM 400 O THR A 618 1.835 -2.484 9.879 1.00 0.00 O ATOM 401 CB THR A 618 1.622 -4.248 7.204 1.00 0.00 C ATOM 402 OG1 THR A 618 2.590 -4.926 7.984 1.00 0.00 O ATOM 403 CG2 THR A 618 2.362 -3.318 6.265 1.00 0.00 C ATOM 0 H THR A 618 -0.417 -3.146 6.310 1.00 0.00 H new ATOM 0 HA THR A 618 0.261 -4.229 8.865 1.00 0.00 H new ATOM 0 HB THR A 618 1.033 -4.944 6.607 1.00 0.00 H new ATOM 0 HG1 THR A 618 3.228 -5.378 7.393 1.00 0.00 H new ATOM 0 HG21 THR A 618 3.064 -3.893 5.661 1.00 0.00 H new ATOM 0 HG22 THR A 618 1.648 -2.816 5.612 1.00 0.00 H new ATOM 0 HG23 THR A 618 2.908 -2.574 6.845 1.00 0.00 H new ATOM 411 N HIS A 619 1.181 -1.177 8.168 1.00 0.00 N ATOM 412 CA HIS A 619 1.767 0.036 8.726 1.00 0.00 C ATOM 413 C HIS A 619 0.829 0.678 9.742 1.00 0.00 C ATOM 414 O HIS A 619 1.272 1.239 10.744 1.00 0.00 O ATOM 415 CB HIS A 619 2.088 1.031 7.610 1.00 0.00 C ATOM 416 CG HIS A 619 3.139 0.547 6.660 1.00 0.00 C ATOM 417 ND1 HIS A 619 4.350 0.023 7.056 1.00 0.00 N ATOM 418 CD2 HIS A 619 3.143 0.514 5.303 1.00 0.00 C ATOM 419 CE1 HIS A 619 5.038 -0.303 5.953 1.00 0.00 C ATOM 420 NE2 HIS A 619 4.349 -0.026 4.863 1.00 0.00 N ATOM 0 H HIS A 619 0.713 -1.045 7.271 1.00 0.00 H new ATOM 0 HA HIS A 619 2.690 -0.238 9.236 1.00 0.00 H new ATOM 0 HB2 HIS A 619 1.176 1.245 7.052 1.00 0.00 H new ATOM 0 HB3 HIS A 619 2.417 1.970 8.055 1.00 0.00 H new ATOM 0 HD1 HIS A 619 4.667 -0.096 8.018 1.00 0.00 H new ATOM 0 HD2 HIS A 619 2.339 0.853 4.666 1.00 0.00 H new ATOM 0 HE1 HIS A 619 6.027 -0.736 5.956 1.00 0.00 H new