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 -60:sc= 0.0982 USER MOD Set 1.2: A 602 CYS SG : rot -59:sc= -1.69 USER MOD Set 1.3: A 615 HIS : no HE2:sc= -1.4 K(o=-4.7,f=-2.2) USER MOD Set 1.4: A 619 HIS : no HD1:sc= -1.73 K(o=-4.7,f=-7.2!) 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 -48:sc= 0.604 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= -0.17 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 61:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 599 3.643 2.083 -2.343 1.00 0.00 N ATOM 78 CA CYS A 599 3.392 2.258 -0.916 1.00 0.00 C ATOM 79 C CYS A 599 4.141 3.476 -0.376 1.00 0.00 C ATOM 80 O CYS A 599 5.372 3.509 -0.389 1.00 0.00 O ATOM 81 CB CYS A 599 3.823 1.008 -0.152 1.00 0.00 C ATOM 82 SG CYS A 599 2.792 0.630 1.283 1.00 0.00 S ATOM 0 HA CYS A 599 2.323 2.418 -0.775 1.00 0.00 H new ATOM 0 HB2 CYS A 599 3.808 0.156 -0.832 1.00 0.00 H new ATOM 0 HB3 CYS A 599 4.854 1.134 0.178 1.00 0.00 H new ATOM 0 HG CYS A 599 2.834 1.623 2.121 1.00 0.00 H new ATOM 87 N PRO A 600 3.411 4.496 0.111 1.00 0.00 N ATOM 88 CA PRO A 600 4.023 5.710 0.655 1.00 0.00 C ATOM 89 C PRO A 600 4.524 5.528 2.087 1.00 0.00 C ATOM 90 O PRO A 600 5.021 6.472 2.702 1.00 0.00 O ATOM 91 CB PRO A 600 2.873 6.714 0.617 1.00 0.00 C ATOM 92 CG PRO A 600 1.651 5.885 0.813 1.00 0.00 C ATOM 93 CD PRO A 600 1.936 4.551 0.170 1.00 0.00 C ATOM 0 HA PRO A 600 4.904 6.014 0.090 1.00 0.00 H new ATOM 0 HB2 PRO A 600 2.974 7.464 1.401 1.00 0.00 H new ATOM 0 HB3 PRO A 600 2.843 7.248 -0.333 1.00 0.00 H new ATOM 0 HG2 PRO A 600 1.428 5.766 1.873 1.00 0.00 H new ATOM 0 HG3 PRO A 600 0.782 6.359 0.356 1.00 0.00 H new ATOM 0 HD2 PRO A 600 1.528 3.728 0.758 1.00 0.00 H new ATOM 0 HD3 PRO A 600 1.493 4.483 -0.824 1.00 0.00 H new ATOM 101 N GLU A 601 4.389 4.314 2.616 1.00 0.00 N ATOM 102 CA GLU A 601 4.826 4.022 3.977 1.00 0.00 C ATOM 103 C GLU A 601 6.122 3.216 3.980 1.00 0.00 C ATOM 104 O GLU A 601 6.911 3.297 4.922 1.00 0.00 O ATOM 105 CB GLU A 601 3.736 3.260 4.730 1.00 0.00 C ATOM 106 CG GLU A 601 2.712 4.165 5.396 1.00 0.00 C ATOM 107 CD GLU A 601 3.209 4.739 6.708 1.00 0.00 C ATOM 108 OE1 GLU A 601 4.336 5.276 6.732 1.00 0.00 O ATOM 109 OE2 GLU A 601 2.471 4.651 7.712 1.00 0.00 O ATOM 0 H GLU A 601 3.981 3.519 2.124 1.00 0.00 H new ATOM 0 HA GLU A 601 5.014 4.971 4.480 1.00 0.00 H new ATOM 0 HB2 GLU A 601 3.223 2.594 4.036 1.00 0.00 H new ATOM 0 HB3 GLU A 601 4.202 2.631 5.489 1.00 0.00 H new ATOM 0 HG2 GLU A 601 2.459 4.981 4.719 1.00 0.00 H new ATOM 0 HG3 GLU A 601 1.796 3.602 5.574 1.00 0.00 H new ATOM 116 N CYS A 602 6.340 2.439 2.923 1.00 0.00 N ATOM 117 CA CYS A 602 7.543 1.624 2.811 1.00 0.00 C ATOM 118 C CYS A 602 8.209 1.834 1.455 1.00 0.00 C ATOM 119 O CYS A 602 7.627 2.441 0.556 1.00 0.00 O ATOM 120 CB CYS A 602 7.209 0.144 3.013 1.00 0.00 C ATOM 121 SG CYS A 602 5.947 -0.492 1.888 1.00 0.00 S ATOM 0 H CYS A 602 5.700 2.357 2.133 1.00 0.00 H new ATOM 0 HA CYS A 602 8.239 1.934 3.591 1.00 0.00 H new ATOM 0 HB2 CYS A 602 8.119 -0.442 2.888 1.00 0.00 H new ATOM 0 HB3 CYS A 602 6.873 -0.004 4.039 1.00 0.00 H new ATOM 0 HG CYS A 602 4.850 0.191 2.036 1.00 0.00 H new ATOM 126 N PRO A 603 9.448 1.344 1.291 1.00 0.00 N ATOM 127 CA PRO A 603 10.193 1.489 0.053 1.00 0.00 C ATOM 128 C PRO A 603 9.973 0.327 -0.912 1.00 0.00 C ATOM 129 O PRO A 603 10.774 -0.606 -0.969 1.00 0.00 O ATOM 130 CB PRO A 603 11.640 1.521 0.541 1.00 0.00 C ATOM 131 CG PRO A 603 11.654 0.719 1.808 1.00 0.00 C ATOM 132 CD PRO A 603 10.228 0.619 2.305 1.00 0.00 C ATOM 0 HA PRO A 603 9.889 2.370 -0.513 1.00 0.00 H new ATOM 0 HB2 PRO A 603 12.314 1.093 -0.201 1.00 0.00 H new ATOM 0 HB3 PRO A 603 11.971 2.544 0.720 1.00 0.00 H new ATOM 0 HG2 PRO A 603 12.067 -0.274 1.628 1.00 0.00 H new ATOM 0 HG3 PRO A 603 12.287 1.196 2.556 1.00 0.00 H new ATOM 0 HD2 PRO A 603 9.906 -0.419 2.390 1.00 0.00 H new ATOM 0 HD3 PRO A 603 10.116 1.069 3.292 1.00 0.00 H new ATOM 140 N LYS A 604 8.885 0.395 -1.672 1.00 0.00 N ATOM 141 CA LYS A 604 8.561 -0.644 -2.642 1.00 0.00 C ATOM 142 C LYS A 604 7.314 -0.276 -3.439 1.00 0.00 C ATOM 143 O LYS A 604 6.345 0.249 -2.891 1.00 0.00 O ATOM 144 CB LYS A 604 8.360 -1.988 -1.943 1.00 0.00 C ATOM 145 CG LYS A 604 7.507 -1.904 -0.687 1.00 0.00 C ATOM 146 CD LYS A 604 8.184 -2.580 0.497 1.00 0.00 C ATOM 147 CE LYS A 604 8.524 -4.031 0.193 1.00 0.00 C ATOM 148 NZ LYS A 604 9.100 -4.726 1.377 1.00 0.00 N ATOM 0 H LYS A 604 8.212 1.160 -1.634 1.00 0.00 H new ATOM 0 HA LYS A 604 9.399 -0.730 -3.334 1.00 0.00 H new ATOM 0 HB2 LYS A 604 7.895 -2.684 -2.641 1.00 0.00 H new ATOM 0 HB3 LYS A 604 9.334 -2.401 -1.682 1.00 0.00 H new ATOM 0 HG2 LYS A 604 7.313 -0.858 -0.448 1.00 0.00 H new ATOM 0 HG3 LYS A 604 6.541 -2.373 -0.871 1.00 0.00 H new ATOM 0 HD2 LYS A 604 9.094 -2.038 0.754 1.00 0.00 H new ATOM 0 HD3 LYS A 604 7.529 -2.534 1.367 1.00 0.00 H new ATOM 0 HE2 LYS A 604 7.625 -4.554 -0.133 1.00 0.00 H new ATOM 0 HE3 LYS A 604 9.234 -4.072 -0.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 604 9.318 -5.712 1.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 604 9.972 -4.243 1.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 604 8.413 -4.709 2.158 1.00 0.00 H new ATOM 162 N ARG A 605 7.351 -0.554 -4.738 1.00 0.00 N ATOM 163 CA ARG A 605 6.228 -0.253 -5.619 1.00 0.00 C ATOM 164 C ARG A 605 5.323 -1.469 -5.780 1.00 0.00 C ATOM 165 O ARG A 605 5.744 -2.603 -5.551 1.00 0.00 O ATOM 166 CB ARG A 605 6.735 0.207 -6.987 1.00 0.00 C ATOM 167 CG ARG A 605 7.545 1.494 -6.934 1.00 0.00 C ATOM 168 CD ARG A 605 6.794 2.659 -7.562 1.00 0.00 C ATOM 169 NE ARG A 605 7.459 3.153 -8.766 1.00 0.00 N ATOM 170 CZ ARG A 605 8.518 3.959 -8.750 1.00 0.00 C ATOM 171 NH1 ARG A 605 9.036 4.364 -7.597 1.00 0.00 N ATOM 172 NH2 ARG A 605 9.062 4.360 -9.891 1.00 0.00 N ATOM 0 H ARG A 605 8.148 -0.988 -5.205 1.00 0.00 H new ATOM 0 HA ARG A 605 5.648 0.551 -5.166 1.00 0.00 H new ATOM 0 HB2 ARG A 605 7.349 -0.582 -7.422 1.00 0.00 H new ATOM 0 HB3 ARG A 605 5.883 0.351 -7.652 1.00 0.00 H new ATOM 0 HG2 ARG A 605 7.783 1.731 -5.897 1.00 0.00 H new ATOM 0 HG3 ARG A 605 8.492 1.349 -7.454 1.00 0.00 H new ATOM 0 HD2 ARG A 605 5.780 2.345 -7.811 1.00 0.00 H new ATOM 0 HD3 ARG A 605 6.708 3.468 -6.837 1.00 0.00 H new ATOM 0 HE ARG A 605 7.090 2.863 -9.672 1.00 0.00 H new ATOM 0 HH11 ARG A 605 8.622 4.058 -6.716 1.00 0.00 H new ATOM 0 HH12 ARG A 605 9.848 4.982 -7.592 1.00 0.00 H new ATOM 0 HH21 ARG A 605 8.669 4.051 -10.780 1.00 0.00 H new ATOM 0 HH22 ARG A 605 9.874 4.978 -9.880 1.00 0.00 H new ATOM 186 N PHE A 606 4.076 -1.225 -6.169 1.00 0.00 N ATOM 187 CA PHE A 606 3.110 -2.301 -6.352 1.00 0.00 C ATOM 188 C PHE A 606 2.517 -2.274 -7.757 1.00 0.00 C ATOM 189 O PHE A 606 2.568 -1.254 -8.445 1.00 0.00 O ATOM 190 CB PHE A 606 1.996 -2.192 -5.308 1.00 0.00 C ATOM 191 CG PHE A 606 2.458 -2.489 -3.909 1.00 0.00 C ATOM 192 CD1 PHE A 606 3.467 -1.740 -3.324 1.00 0.00 C ATOM 193 CD2 PHE A 606 1.887 -3.521 -3.182 1.00 0.00 C ATOM 194 CE1 PHE A 606 3.897 -2.013 -2.041 1.00 0.00 C ATOM 195 CE2 PHE A 606 2.312 -3.798 -1.897 1.00 0.00 C ATOM 196 CZ PHE A 606 3.319 -3.044 -1.325 1.00 0.00 C ATOM 0 H PHE A 606 3.711 -0.292 -6.363 1.00 0.00 H new ATOM 0 HA PHE A 606 3.631 -3.250 -6.222 1.00 0.00 H new ATOM 0 HB2 PHE A 606 1.577 -1.186 -5.338 1.00 0.00 H new ATOM 0 HB3 PHE A 606 1.193 -2.880 -5.571 1.00 0.00 H new ATOM 0 HD1 PHE A 606 3.922 -0.933 -3.879 1.00 0.00 H new ATOM 0 HD2 PHE A 606 1.101 -4.115 -3.625 1.00 0.00 H new ATOM 0 HE1 PHE A 606 4.684 -1.422 -1.597 1.00 0.00 H new ATOM 0 HE2 PHE A 606 1.857 -4.604 -1.340 1.00 0.00 H new ATOM 0 HZ PHE A 606 3.653 -3.260 -0.321 1.00 0.00 H new ATOM 206 N MET A 607 1.958 -3.405 -8.178 1.00 0.00 N ATOM 207 CA MET A 607 1.358 -3.518 -9.502 1.00 0.00 C ATOM 208 C MET A 607 0.244 -2.493 -9.689 1.00 0.00 C ATOM 209 O MET A 607 0.074 -1.938 -10.775 1.00 0.00 O ATOM 210 CB MET A 607 0.807 -4.929 -9.715 1.00 0.00 C ATOM 211 CG MET A 607 1.888 -5.990 -9.852 1.00 0.00 C ATOM 212 SD MET A 607 2.291 -6.352 -11.572 1.00 0.00 S ATOM 213 CE MET A 607 3.862 -5.507 -11.736 1.00 0.00 C ATOM 0 H MET A 607 1.908 -4.257 -7.620 1.00 0.00 H new ATOM 0 HA MET A 607 2.134 -3.320 -10.241 1.00 0.00 H new ATOM 0 HB2 MET A 607 0.160 -5.188 -8.877 1.00 0.00 H new ATOM 0 HB3 MET A 607 0.187 -4.936 -10.611 1.00 0.00 H new ATOM 0 HG2 MET A 607 2.787 -5.656 -9.335 1.00 0.00 H new ATOM 0 HG3 MET A 607 1.558 -6.905 -9.360 1.00 0.00 H new ATOM 0 HE1 MET A 607 4.242 -5.638 -12.749 1.00 0.00 H new ATOM 0 HE2 MET A 607 3.726 -4.444 -11.534 1.00 0.00 H new ATOM 0 HE3 MET A 607 4.575 -5.923 -11.024 1.00 0.00 H new ATOM 223 N ARG A 608 -0.515 -2.246 -8.626 1.00 0.00 N ATOM 224 CA ARG A 608 -1.612 -1.288 -8.680 1.00 0.00 C ATOM 225 C ARG A 608 -2.080 -0.915 -7.276 1.00 0.00 C ATOM 226 O ARG A 608 -1.420 -1.234 -6.286 1.00 0.00 O ATOM 227 CB ARG A 608 -2.779 -1.863 -9.488 1.00 0.00 C ATOM 228 CG ARG A 608 -3.215 -0.975 -10.642 1.00 0.00 C ATOM 229 CD ARG A 608 -4.456 -1.522 -11.328 1.00 0.00 C ATOM 230 NE ARG A 608 -5.120 -0.510 -12.146 1.00 0.00 N ATOM 231 CZ ARG A 608 -6.382 -0.602 -12.559 1.00 0.00 C ATOM 232 NH1 ARG A 608 -7.119 -1.657 -12.234 1.00 0.00 N ATOM 233 NH2 ARG A 608 -6.909 0.364 -13.298 1.00 0.00 N ATOM 0 H ARG A 608 -0.390 -2.695 -7.719 1.00 0.00 H new ATOM 0 HA ARG A 608 -1.250 -0.385 -9.172 1.00 0.00 H new ATOM 0 HB2 ARG A 608 -2.493 -2.839 -9.879 1.00 0.00 H new ATOM 0 HB3 ARG A 608 -3.627 -2.023 -8.822 1.00 0.00 H new ATOM 0 HG2 ARG A 608 -3.416 0.031 -10.273 1.00 0.00 H new ATOM 0 HG3 ARG A 608 -2.404 -0.893 -11.366 1.00 0.00 H new ATOM 0 HD2 ARG A 608 -4.180 -2.370 -11.954 1.00 0.00 H new ATOM 0 HD3 ARG A 608 -5.152 -1.894 -10.576 1.00 0.00 H new ATOM 0 HE ARG A 608 -4.585 0.315 -12.416 1.00 0.00 H new ATOM 0 HH11 ARG A 608 -6.719 -2.403 -11.665 1.00 0.00 H new ATOM 0 HH12 ARG A 608 -8.086 -1.722 -12.553 1.00 0.00 H new ATOM 0 HH21 ARG A 608 -6.347 1.177 -13.550 1.00 0.00 H new ATOM 0 HH22 ARG A 608 -7.876 0.294 -13.615 1.00 0.00 H new ATOM 247 N SER A 609 -3.221 -0.238 -7.198 1.00 0.00 N ATOM 248 CA SER A 609 -3.776 0.179 -5.916 1.00 0.00 C ATOM 249 C SER A 609 -4.968 -0.690 -5.526 1.00 0.00 C ATOM 250 O SER A 609 -5.867 -0.243 -4.815 1.00 0.00 O ATOM 251 CB SER A 609 -4.199 1.648 -5.974 1.00 0.00 C ATOM 252 OG SER A 609 -4.535 2.133 -4.686 1.00 0.00 O ATOM 0 H SER A 609 -3.779 0.033 -8.008 1.00 0.00 H new ATOM 0 HA SER A 609 -3.001 0.059 -5.159 1.00 0.00 H new ATOM 0 HB2 SER A 609 -3.389 2.247 -6.392 1.00 0.00 H new ATOM 0 HB3 SER A 609 -5.054 1.758 -6.642 1.00 0.00 H new ATOM 0 HG SER A 609 -5.140 1.500 -4.246 1.00 0.00 H new ATOM 258 N ASP A 610 -4.968 -1.935 -5.995 1.00 0.00 N ATOM 259 CA ASP A 610 -6.051 -2.864 -5.690 1.00 0.00 C ATOM 260 C ASP A 610 -5.772 -3.611 -4.391 1.00 0.00 C ATOM 261 O ASP A 610 -6.639 -3.712 -3.523 1.00 0.00 O ATOM 262 CB ASP A 610 -6.235 -3.860 -6.837 1.00 0.00 C ATOM 263 CG ASP A 610 -6.923 -3.240 -8.037 1.00 0.00 C ATOM 264 OD1 ASP A 610 -6.376 -2.266 -8.597 1.00 0.00 O ATOM 265 OD2 ASP A 610 -8.008 -3.727 -8.417 1.00 0.00 O ATOM 0 H ASP A 610 -4.232 -2.322 -6.586 1.00 0.00 H new ATOM 0 HA ASP A 610 -6.969 -2.289 -5.569 1.00 0.00 H new ATOM 0 HB2 ASP A 610 -5.261 -4.246 -7.139 1.00 0.00 H new ATOM 0 HB3 ASP A 610 -6.820 -4.710 -6.486 1.00 0.00 H new ATOM 270 N HIS A 611 -4.556 -4.132 -4.264 1.00 0.00 N ATOM 271 CA HIS A 611 -4.159 -4.867 -3.076 1.00 0.00 C ATOM 272 C HIS A 611 -3.454 -3.952 -2.081 1.00 0.00 C ATOM 273 O HIS A 611 -3.485 -4.193 -0.874 1.00 0.00 O ATOM 274 CB HIS A 611 -3.247 -6.035 -3.451 1.00 0.00 C ATOM 275 CG HIS A 611 -3.987 -7.305 -3.736 1.00 0.00 C ATOM 276 ND1 HIS A 611 -4.482 -7.644 -4.976 1.00 0.00 N ATOM 277 CD2 HIS A 611 -4.315 -8.331 -2.910 1.00 0.00 C ATOM 278 CE1 HIS A 611 -5.082 -8.837 -4.867 1.00 0.00 C ATOM 279 NE2 HIS A 611 -5.007 -9.297 -3.633 1.00 0.00 N ATOM 0 H HIS A 611 -3.828 -4.056 -4.974 1.00 0.00 H new ATOM 0 HA HIS A 611 -5.060 -5.259 -2.605 1.00 0.00 H new ATOM 0 HB2 HIS A 611 -2.661 -5.761 -4.328 1.00 0.00 H new ATOM 0 HB3 HIS A 611 -2.541 -6.210 -2.639 1.00 0.00 H new ATOM 0 HD2 HIS A 611 -4.076 -8.388 -1.858 1.00 0.00 H new ATOM 0 HE1 HIS A 611 -5.564 -9.355 -5.683 1.00 0.00 H new ATOM 0 HE2 HIS A 611 -5.380 -10.179 -3.282 1.00 0.00 H new ATOM 287 N LEU A 612 -2.823 -2.900 -2.593 1.00 0.00 N ATOM 288 CA LEU A 612 -2.114 -1.947 -1.746 1.00 0.00 C ATOM 289 C LEU A 612 -3.018 -1.440 -0.625 1.00 0.00 C ATOM 290 O LEU A 612 -2.542 -1.052 0.442 1.00 0.00 O ATOM 291 CB LEU A 612 -1.602 -0.772 -2.584 1.00 0.00 C ATOM 292 CG LEU A 612 -0.081 -0.649 -2.664 1.00 0.00 C ATOM 293 CD1 LEU A 612 0.318 0.379 -3.712 1.00 0.00 C ATOM 294 CD2 LEU A 612 0.495 -0.279 -1.306 1.00 0.00 C ATOM 0 H LEU A 612 -2.788 -2.686 -3.590 1.00 0.00 H new ATOM 0 HA LEU A 612 -1.263 -2.458 -1.296 1.00 0.00 H new ATOM 0 HB2 LEU A 612 -1.997 -0.867 -3.595 1.00 0.00 H new ATOM 0 HB3 LEU A 612 -2.005 0.152 -2.170 1.00 0.00 H new ATOM 0 HG LEU A 612 0.327 -1.615 -2.960 1.00 0.00 H new ATOM 0 HD11 LEU A 612 1.405 0.453 -3.754 1.00 0.00 H new ATOM 0 HD12 LEU A 612 -0.063 0.072 -4.686 1.00 0.00 H new ATOM 0 HD13 LEU A 612 -0.101 1.350 -3.448 1.00 0.00 H new ATOM 0 HD21 LEU A 612 1.579 -0.196 -1.381 1.00 0.00 H new ATOM 0 HD22 LEU A 612 0.079 0.675 -0.982 1.00 0.00 H new ATOM 0 HD23 LEU A 612 0.240 -1.051 -0.580 1.00 0.00 H new ATOM 306 N SER A 613 -4.325 -1.451 -0.873 1.00 0.00 N ATOM 307 CA SER A 613 -5.293 -0.998 0.118 1.00 0.00 C ATOM 308 C SER A 613 -5.187 -1.829 1.391 1.00 0.00 C ATOM 309 O SER A 613 -5.232 -1.294 2.500 1.00 0.00 O ATOM 310 CB SER A 613 -6.712 -1.085 -0.447 1.00 0.00 C ATOM 311 OG SER A 613 -6.810 -2.103 -1.427 1.00 0.00 O ATOM 0 H SER A 613 -4.736 -1.768 -1.751 1.00 0.00 H new ATOM 0 HA SER A 613 -5.072 0.041 0.362 1.00 0.00 H new ATOM 0 HB2 SER A 613 -7.416 -1.284 0.360 1.00 0.00 H new ATOM 0 HB3 SER A 613 -6.992 -0.127 -0.885 1.00 0.00 H new ATOM 0 HG SER A 613 -7.727 -2.139 -1.771 1.00 0.00 H new ATOM 317 N LYS A 614 -5.039 -3.139 1.224 1.00 0.00 N ATOM 318 CA LYS A 614 -4.919 -4.045 2.360 1.00 0.00 C ATOM 319 C LYS A 614 -3.529 -3.947 2.982 1.00 0.00 C ATOM 320 O LYS A 614 -3.363 -4.119 4.189 1.00 0.00 O ATOM 321 CB LYS A 614 -5.199 -5.485 1.923 1.00 0.00 C ATOM 322 CG LYS A 614 -6.603 -5.961 2.263 1.00 0.00 C ATOM 323 CD LYS A 614 -6.598 -6.916 3.446 1.00 0.00 C ATOM 324 CE LYS A 614 -7.922 -6.885 4.192 1.00 0.00 C ATOM 325 NZ LYS A 614 -8.331 -8.240 4.655 1.00 0.00 N ATOM 0 H LYS A 614 -4.999 -3.597 0.313 1.00 0.00 H new ATOM 0 HA LYS A 614 -5.655 -3.754 3.109 1.00 0.00 H new ATOM 0 HB2 LYS A 614 -5.048 -5.565 0.847 1.00 0.00 H new ATOM 0 HB3 LYS A 614 -4.475 -6.147 2.397 1.00 0.00 H new ATOM 0 HG2 LYS A 614 -7.234 -5.102 2.491 1.00 0.00 H new ATOM 0 HG3 LYS A 614 -7.040 -6.457 1.396 1.00 0.00 H new ATOM 0 HD2 LYS A 614 -6.400 -7.929 3.096 1.00 0.00 H new ATOM 0 HD3 LYS A 614 -5.789 -6.650 4.127 1.00 0.00 H new ATOM 0 HE2 LYS A 614 -7.840 -6.218 5.050 1.00 0.00 H new ATOM 0 HE3 LYS A 614 -8.695 -6.475 3.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 614 -9.238 -8.175 5.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 614 -8.435 -8.871 3.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 614 -7.606 -8.622 5.295 1.00 0.00 H new ATOM 339 N HIS A 615 -2.534 -3.669 2.146 1.00 0.00 N ATOM 340 CA HIS A 615 -1.156 -3.546 2.609 1.00 0.00 C ATOM 341 C HIS A 615 -0.961 -2.256 3.400 1.00 0.00 C ATOM 342 O HIS A 615 -0.322 -2.253 4.452 1.00 0.00 O ATOM 343 CB HIS A 615 -0.194 -3.583 1.420 1.00 0.00 C ATOM 344 CG HIS A 615 1.247 -3.459 1.809 1.00 0.00 C ATOM 345 ND1 HIS A 615 2.155 -4.492 1.730 1.00 0.00 N ATOM 346 CD2 HIS A 615 1.935 -2.391 2.285 1.00 0.00 C ATOM 347 CE1 HIS A 615 3.340 -4.029 2.152 1.00 0.00 C ATOM 348 NE2 HIS A 615 3.260 -2.759 2.500 1.00 0.00 N ATOM 0 H HIS A 615 -2.656 -3.525 1.144 1.00 0.00 H new ATOM 0 HA HIS A 615 -0.941 -4.388 3.267 1.00 0.00 H new ATOM 0 HB2 HIS A 615 -0.336 -4.518 0.878 1.00 0.00 H new ATOM 0 HB3 HIS A 615 -0.447 -2.775 0.734 1.00 0.00 H new ATOM 0 HD1 HIS A 615 1.960 -5.440 1.408 1.00 0.00 H new ATOM 0 HD2 HIS A 615 1.520 -1.411 2.468 1.00 0.00 H new ATOM 0 HE1 HIS A 615 4.243 -4.619 2.201 1.00 0.00 H new ATOM 356 N ILE A 616 -1.516 -1.162 2.888 1.00 0.00 N ATOM 357 CA ILE A 616 -1.402 0.132 3.549 1.00 0.00 C ATOM 358 C ILE A 616 -2.236 0.172 4.826 1.00 0.00 C ATOM 359 O ILE A 616 -1.896 0.874 5.778 1.00 0.00 O ATOM 360 CB ILE A 616 -1.845 1.281 2.620 1.00 0.00 C ATOM 361 CG1 ILE A 616 -1.087 1.215 1.293 1.00 0.00 C ATOM 362 CG2 ILE A 616 -1.623 2.627 3.294 1.00 0.00 C ATOM 363 CD1 ILE A 616 -1.887 1.725 0.114 1.00 0.00 C ATOM 0 H ILE A 616 -2.049 -1.146 2.018 1.00 0.00 H new ATOM 0 HA ILE A 616 -0.350 0.267 3.801 1.00 0.00 H new ATOM 0 HB ILE A 616 -2.910 1.170 2.416 1.00 0.00 H new ATOM 0 HG12 ILE A 616 -0.170 1.797 1.379 1.00 0.00 H new ATOM 0 HG13 ILE A 616 -0.793 0.183 1.103 1.00 0.00 H new ATOM 0 HG21 ILE A 616 -1.941 3.426 2.624 1.00 0.00 H new ATOM 0 HG22 ILE A 616 -2.204 2.673 4.215 1.00 0.00 H new ATOM 0 HG23 ILE A 616 -0.565 2.748 3.526 1.00 0.00 H new ATOM 0 HD11 ILE A 616 -1.287 1.648 -0.793 1.00 0.00 H new ATOM 0 HD12 ILE A 616 -2.792 1.127 0.002 1.00 0.00 H new ATOM 0 HD13 ILE A 616 -2.159 2.767 0.282 1.00 0.00 H new ATOM 375 N LYS A 617 -3.327 -0.587 4.840 1.00 0.00 N ATOM 376 CA LYS A 617 -4.207 -0.637 6.002 1.00 0.00 C ATOM 377 C LYS A 617 -3.448 -1.114 7.235 1.00 0.00 C ATOM 378 O LYS A 617 -3.746 -0.704 8.357 1.00 0.00 O ATOM 379 CB LYS A 617 -5.395 -1.562 5.729 1.00 0.00 C ATOM 380 CG LYS A 617 -6.621 -0.835 5.197 1.00 0.00 C ATOM 381 CD LYS A 617 -7.857 -1.137 6.030 1.00 0.00 C ATOM 382 CE LYS A 617 -9.016 -0.228 5.657 1.00 0.00 C ATOM 383 NZ LYS A 617 -10.325 -0.931 5.749 1.00 0.00 N ATOM 0 H LYS A 617 -3.623 -1.175 4.061 1.00 0.00 H new ATOM 0 HA LYS A 617 -4.578 0.370 6.192 1.00 0.00 H new ATOM 0 HB2 LYS A 617 -5.094 -2.324 5.010 1.00 0.00 H new ATOM 0 HB3 LYS A 617 -5.661 -2.080 6.650 1.00 0.00 H new ATOM 0 HG2 LYS A 617 -6.436 0.239 5.196 1.00 0.00 H new ATOM 0 HG3 LYS A 617 -6.798 -1.129 4.162 1.00 0.00 H new ATOM 0 HD2 LYS A 617 -8.148 -2.177 5.886 1.00 0.00 H new ATOM 0 HD3 LYS A 617 -7.623 -1.015 7.088 1.00 0.00 H new ATOM 0 HE2 LYS A 617 -9.023 0.640 6.316 1.00 0.00 H new ATOM 0 HE3 LYS A 617 -8.874 0.143 4.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 617 -11.090 -0.277 5.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 617 -10.328 -1.745 5.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 617 -10.473 -1.263 6.723 1.00 0.00 H new ATOM 397 N THR A 618 -2.465 -1.982 7.019 1.00 0.00 N ATOM 398 CA THR A 618 -1.661 -2.514 8.110 1.00 0.00 C ATOM 399 C THR A 618 -0.616 -1.496 8.558 1.00 0.00 C ATOM 400 O THR A 618 -0.235 -1.458 9.728 1.00 0.00 O ATOM 401 CB THR A 618 -0.978 -3.811 7.675 1.00 0.00 C ATOM 402 OG1 THR A 618 -0.856 -3.865 6.265 1.00 0.00 O ATOM 403 CG2 THR A 618 -1.718 -5.054 8.119 1.00 0.00 C ATOM 0 H THR A 618 -2.207 -2.332 6.096 1.00 0.00 H new ATOM 0 HA THR A 618 -2.320 -2.724 8.952 1.00 0.00 H new ATOM 0 HB THR A 618 0.000 -3.798 8.156 1.00 0.00 H new ATOM 0 HG1 THR A 618 -0.304 -3.117 5.956 1.00 0.00 H new ATOM 0 HG21 THR A 618 -1.180 -5.939 7.778 1.00 0.00 H new ATOM 0 HG22 THR A 618 -1.786 -5.068 9.207 1.00 0.00 H new ATOM 0 HG23 THR A 618 -2.721 -5.052 7.692 1.00 0.00 H new ATOM 411 N HIS A 619 -0.159 -0.673 7.620 1.00 0.00 N ATOM 412 CA HIS A 619 0.840 0.346 7.918 1.00 0.00 C ATOM 413 C HIS A 619 0.305 1.353 8.932 1.00 0.00 C ATOM 414 O HIS A 619 1.065 1.928 9.711 1.00 0.00 O ATOM 415 CB HIS A 619 1.262 1.068 6.636 1.00 0.00 C ATOM 416 CG HIS A 619 2.501 0.503 6.015 1.00 0.00 C ATOM 417 ND1 HIS A 619 3.607 0.107 6.734 1.00 0.00 N ATOM 418 CD2 HIS A 619 2.796 0.262 4.711 1.00 0.00 C ATOM 419 CE1 HIS A 619 4.519 -0.353 5.867 1.00 0.00 C ATOM 420 NE2 HIS A 619 4.076 -0.282 4.627 1.00 0.00 N ATOM 0 H HIS A 619 -0.465 -0.692 6.647 1.00 0.00 H new ATOM 0 HA HIS A 619 1.710 -0.149 8.350 1.00 0.00 H new ATOM 0 HB2 HIS A 619 0.447 1.017 5.914 1.00 0.00 H new ATOM 0 HB3 HIS A 619 1.425 2.123 6.859 1.00 0.00 H new ATOM 0 HD2 HIS A 619 2.143 0.460 3.874 1.00 0.00 H new ATOM 0 HE1 HIS A 619 5.491 -0.733 6.147 1.00 0.00 H new ATOM 0 HE2 HIS A 619 4.569 -0.567 3.781 1.00 0.00 H new