USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=8 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= -1.01 USER MOD Set 1.2: A 602 CYS SG : rot -152:sc= -0.192 USER MOD Set 1.3: A 615 HIS : no HE2:sc= -0.966 K(o=-3.5,f=-9.9!) USER MOD Set 1.4: A 619 HIS : no HD1:sc= -1.3 K(o=-3.5,f=-8.5!) USER MOD Single : A 604 LYS NZ :NH3+ -140:sc= -0.288 (180deg=-1.57!) USER MOD Single : A 607 MET CE :methyl 148:sc= -0.534 (180deg=-1.62!) 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 -102:sc= 1.14 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 3.938 3.231 -1.741 1.00 0.00 N ATOM 78 CA CYS A 599 3.508 3.251 -0.348 1.00 0.00 C ATOM 79 C CYS A 599 4.222 4.359 0.427 1.00 0.00 C ATOM 80 O CYS A 599 5.446 4.475 0.369 1.00 0.00 O ATOM 81 CB CYS A 599 3.781 1.896 0.310 1.00 0.00 C ATOM 82 SG CYS A 599 2.349 1.187 1.154 1.00 0.00 S ATOM 0 HA CYS A 599 2.436 3.450 -0.327 1.00 0.00 H new ATOM 0 HB2 CYS A 599 4.124 1.196 -0.452 1.00 0.00 H new ATOM 0 HB3 CYS A 599 4.594 2.009 1.028 1.00 0.00 H new ATOM 0 HG CYS A 599 1.797 0.289 0.393 1.00 0.00 H new ATOM 87 N PRO A 600 3.466 5.192 1.165 1.00 0.00 N ATOM 88 CA PRO A 600 4.040 6.289 1.948 1.00 0.00 C ATOM 89 C PRO A 600 4.672 5.811 3.254 1.00 0.00 C ATOM 90 O PRO A 600 5.275 6.598 3.984 1.00 0.00 O ATOM 91 CB PRO A 600 2.830 7.175 2.234 1.00 0.00 C ATOM 92 CG PRO A 600 1.678 6.231 2.278 1.00 0.00 C ATOM 93 CD PRO A 600 1.996 5.133 1.296 1.00 0.00 C ATOM 0 HA PRO A 600 4.847 6.793 1.416 1.00 0.00 H new ATOM 0 HB2 PRO A 600 2.943 7.708 3.178 1.00 0.00 H new ATOM 0 HB3 PRO A 600 2.697 7.928 1.457 1.00 0.00 H new ATOM 0 HG2 PRO A 600 1.543 5.828 3.282 1.00 0.00 H new ATOM 0 HG3 PRO A 600 0.750 6.736 2.010 1.00 0.00 H new ATOM 0 HD2 PRO A 600 1.666 4.161 1.662 1.00 0.00 H new ATOM 0 HD3 PRO A 600 1.502 5.297 0.338 1.00 0.00 H new ATOM 101 N GLU A 601 4.531 4.521 3.546 1.00 0.00 N ATOM 102 CA GLU A 601 5.088 3.949 4.766 1.00 0.00 C ATOM 103 C GLU A 601 6.328 3.111 4.465 1.00 0.00 C ATOM 104 O GLU A 601 7.209 2.963 5.313 1.00 0.00 O ATOM 105 CB GLU A 601 4.040 3.091 5.477 1.00 0.00 C ATOM 106 CG GLU A 601 2.956 3.903 6.168 1.00 0.00 C ATOM 107 CD GLU A 601 3.366 4.363 7.553 1.00 0.00 C ATOM 108 OE1 GLU A 601 4.290 5.197 7.653 1.00 0.00 O ATOM 109 OE2 GLU A 601 2.763 3.888 8.539 1.00 0.00 O ATOM 0 H GLU A 601 4.036 3.853 2.955 1.00 0.00 H new ATOM 0 HA GLU A 601 5.380 4.772 5.419 1.00 0.00 H new ATOM 0 HB2 GLU A 601 3.575 2.424 4.751 1.00 0.00 H new ATOM 0 HB3 GLU A 601 4.537 2.462 6.215 1.00 0.00 H new ATOM 0 HG2 GLU A 601 2.714 4.773 5.557 1.00 0.00 H new ATOM 0 HG3 GLU A 601 2.049 3.303 6.242 1.00 0.00 H new ATOM 116 N CYS A 602 6.393 2.565 3.254 1.00 0.00 N ATOM 117 CA CYS A 602 7.527 1.745 2.847 1.00 0.00 C ATOM 118 C CYS A 602 8.007 2.142 1.454 1.00 0.00 C ATOM 119 O CYS A 602 7.375 2.954 0.779 1.00 0.00 O ATOM 120 CB CYS A 602 7.151 0.261 2.873 1.00 0.00 C ATOM 121 SG CYS A 602 5.898 -0.211 1.659 1.00 0.00 S ATOM 0 H CYS A 602 5.674 2.676 2.539 1.00 0.00 H new ATOM 0 HA CYS A 602 8.340 1.913 3.554 1.00 0.00 H new ATOM 0 HB2 CYS A 602 8.049 -0.332 2.700 1.00 0.00 H new ATOM 0 HB3 CYS A 602 6.788 0.008 3.869 1.00 0.00 H new ATOM 0 HG CYS A 602 5.232 -1.237 2.099 1.00 0.00 H new ATOM 126 N PRO A 603 9.136 1.573 1.007 1.00 0.00 N ATOM 127 CA PRO A 603 9.703 1.865 -0.298 1.00 0.00 C ATOM 128 C PRO A 603 9.178 0.934 -1.389 1.00 0.00 C ATOM 129 O PRO A 603 9.342 1.205 -2.578 1.00 0.00 O ATOM 130 CB PRO A 603 11.198 1.646 -0.070 1.00 0.00 C ATOM 131 CG PRO A 603 11.300 0.657 1.054 1.00 0.00 C ATOM 132 CD PRO A 603 9.954 0.599 1.742 1.00 0.00 C ATOM 0 HA PRO A 603 9.447 2.865 -0.647 1.00 0.00 H new ATOM 0 HB2 PRO A 603 11.679 1.265 -0.971 1.00 0.00 H new ATOM 0 HB3 PRO A 603 11.696 2.581 0.186 1.00 0.00 H new ATOM 0 HG2 PRO A 603 11.577 -0.326 0.674 1.00 0.00 H new ATOM 0 HG3 PRO A 603 12.076 0.957 1.758 1.00 0.00 H new ATOM 0 HD2 PRO A 603 9.524 -0.401 1.693 1.00 0.00 H new ATOM 0 HD3 PRO A 603 10.034 0.860 2.797 1.00 0.00 H new ATOM 140 N LYS A 604 8.544 -0.161 -0.979 1.00 0.00 N ATOM 141 CA LYS A 604 7.996 -1.125 -1.925 1.00 0.00 C ATOM 142 C LYS A 604 6.925 -0.478 -2.798 1.00 0.00 C ATOM 143 O LYS A 604 6.289 0.497 -2.397 1.00 0.00 O ATOM 144 CB LYS A 604 7.408 -2.325 -1.182 1.00 0.00 C ATOM 145 CG LYS A 604 8.457 -3.207 -0.525 1.00 0.00 C ATOM 146 CD LYS A 604 7.822 -4.229 0.405 1.00 0.00 C ATOM 147 CE LYS A 604 8.686 -5.473 0.539 1.00 0.00 C ATOM 148 NZ LYS A 604 9.069 -6.028 -0.789 1.00 0.00 N ATOM 0 H LYS A 604 8.398 -0.402 0.001 1.00 0.00 H new ATOM 0 HA LYS A 604 8.807 -1.468 -2.567 1.00 0.00 H new ATOM 0 HB2 LYS A 604 6.717 -1.966 -0.419 1.00 0.00 H new ATOM 0 HB3 LYS A 604 6.827 -2.926 -1.881 1.00 0.00 H new ATOM 0 HG2 LYS A 604 9.034 -3.722 -1.293 1.00 0.00 H new ATOM 0 HG3 LYS A 604 9.156 -2.587 0.037 1.00 0.00 H new ATOM 0 HD2 LYS A 604 7.670 -3.783 1.388 1.00 0.00 H new ATOM 0 HD3 LYS A 604 6.839 -4.507 0.025 1.00 0.00 H new ATOM 0 HE2 LYS A 604 9.586 -5.231 1.105 1.00 0.00 H new ATOM 0 HE3 LYS A 604 8.146 -6.231 1.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 604 9.023 -7.067 -0.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 604 8.414 -5.674 -1.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 604 10.038 -5.731 -1.023 1.00 0.00 H new ATOM 162 N ARG A 605 6.730 -1.028 -3.992 1.00 0.00 N ATOM 163 CA ARG A 605 5.735 -0.504 -4.921 1.00 0.00 C ATOM 164 C ARG A 605 5.018 -1.638 -5.646 1.00 0.00 C ATOM 165 O ARG A 605 5.591 -2.704 -5.872 1.00 0.00 O ATOM 166 CB ARG A 605 6.396 0.429 -5.937 1.00 0.00 C ATOM 167 CG ARG A 605 7.251 1.513 -5.300 1.00 0.00 C ATOM 168 CD ARG A 605 8.164 2.174 -6.320 1.00 0.00 C ATOM 169 NE ARG A 605 9.421 2.619 -5.723 1.00 0.00 N ATOM 170 CZ ARG A 605 10.438 1.806 -5.446 1.00 0.00 C ATOM 171 NH1 ARG A 605 10.351 0.508 -5.709 1.00 0.00 N ATOM 172 NH2 ARG A 605 11.546 2.294 -4.904 1.00 0.00 N ATOM 0 H ARG A 605 7.247 -1.836 -4.339 1.00 0.00 H new ATOM 0 HA ARG A 605 4.999 0.059 -4.347 1.00 0.00 H new ATOM 0 HB2 ARG A 605 7.016 -0.162 -6.611 1.00 0.00 H new ATOM 0 HB3 ARG A 605 5.622 0.898 -6.544 1.00 0.00 H new ATOM 0 HG2 ARG A 605 6.607 2.266 -4.845 1.00 0.00 H new ATOM 0 HG3 ARG A 605 7.851 1.081 -4.499 1.00 0.00 H new ATOM 0 HD2 ARG A 605 8.374 1.472 -7.127 1.00 0.00 H new ATOM 0 HD3 ARG A 605 7.652 3.027 -6.765 1.00 0.00 H new ATOM 0 HE ARG A 605 9.525 3.610 -5.506 1.00 0.00 H new ATOM 0 HH11 ARG A 605 9.501 0.128 -6.126 1.00 0.00 H new ATOM 0 HH12 ARG A 605 11.134 -0.109 -5.494 1.00 0.00 H new ATOM 0 HH21 ARG A 605 11.618 3.291 -4.700 1.00 0.00 H new ATOM 0 HH22 ARG A 605 12.326 1.672 -4.691 1.00 0.00 H new ATOM 186 N PHE A 606 3.762 -1.401 -6.009 1.00 0.00 N ATOM 187 CA PHE A 606 2.967 -2.403 -6.709 1.00 0.00 C ATOM 188 C PHE A 606 2.252 -1.789 -7.908 1.00 0.00 C ATOM 189 O PHE A 606 1.589 -0.759 -7.787 1.00 0.00 O ATOM 190 CB PHE A 606 1.945 -3.030 -5.759 1.00 0.00 C ATOM 191 CG PHE A 606 2.518 -3.401 -4.420 1.00 0.00 C ATOM 192 CD1 PHE A 606 3.711 -4.101 -4.333 1.00 0.00 C ATOM 193 CD2 PHE A 606 1.863 -3.050 -3.251 1.00 0.00 C ATOM 194 CE1 PHE A 606 4.240 -4.443 -3.103 1.00 0.00 C ATOM 195 CE2 PHE A 606 2.388 -3.390 -2.018 1.00 0.00 C ATOM 196 CZ PHE A 606 3.578 -4.088 -1.944 1.00 0.00 C ATOM 0 H PHE A 606 3.273 -0.524 -5.830 1.00 0.00 H new ATOM 0 HA PHE A 606 3.642 -3.179 -7.069 1.00 0.00 H new ATOM 0 HB2 PHE A 606 1.122 -2.331 -5.612 1.00 0.00 H new ATOM 0 HB3 PHE A 606 1.527 -3.922 -6.226 1.00 0.00 H new ATOM 0 HD1 PHE A 606 4.233 -4.382 -5.236 1.00 0.00 H new ATOM 0 HD2 PHE A 606 0.932 -2.505 -3.303 1.00 0.00 H new ATOM 0 HE1 PHE A 606 5.171 -4.988 -3.048 1.00 0.00 H new ATOM 0 HE2 PHE A 606 1.868 -3.110 -1.114 1.00 0.00 H new ATOM 0 HZ PHE A 606 3.990 -4.355 -0.982 1.00 0.00 H new ATOM 206 N MET A 607 2.389 -2.430 -9.064 1.00 0.00 N ATOM 207 CA MET A 607 1.754 -1.947 -10.285 1.00 0.00 C ATOM 208 C MET A 607 0.238 -1.871 -10.120 1.00 0.00 C ATOM 209 O MET A 607 -0.433 -1.110 -10.817 1.00 0.00 O ATOM 210 CB MET A 607 2.104 -2.860 -11.462 1.00 0.00 C ATOM 211 CG MET A 607 1.712 -2.286 -12.814 1.00 0.00 C ATOM 212 SD MET A 607 2.980 -1.208 -13.506 1.00 0.00 S ATOM 213 CE MET A 607 4.371 -2.332 -13.590 1.00 0.00 C ATOM 0 H MET A 607 2.934 -3.284 -9.181 1.00 0.00 H new ATOM 0 HA MET A 607 2.130 -0.944 -10.486 1.00 0.00 H new ATOM 0 HB2 MET A 607 3.177 -3.052 -11.455 1.00 0.00 H new ATOM 0 HB3 MET A 607 1.607 -3.821 -11.326 1.00 0.00 H new ATOM 0 HG2 MET A 607 1.517 -3.103 -13.508 1.00 0.00 H new ATOM 0 HG3 MET A 607 0.782 -1.727 -12.711 1.00 0.00 H new ATOM 0 HE1 MET A 607 4.998 -2.071 -14.442 1.00 0.00 H new ATOM 0 HE2 MET A 607 4.955 -2.257 -12.673 1.00 0.00 H new ATOM 0 HE3 MET A 607 4.007 -3.353 -13.706 1.00 0.00 H new ATOM 223 N ARG A 608 -0.295 -2.665 -9.196 1.00 0.00 N ATOM 224 CA ARG A 608 -1.731 -2.686 -8.943 1.00 0.00 C ATOM 225 C ARG A 608 -2.085 -1.820 -7.738 1.00 0.00 C ATOM 226 O ARG A 608 -1.223 -1.484 -6.926 1.00 0.00 O ATOM 227 CB ARG A 608 -2.207 -4.121 -8.711 1.00 0.00 C ATOM 228 CG ARG A 608 -2.148 -4.990 -9.957 1.00 0.00 C ATOM 229 CD ARG A 608 -3.433 -4.895 -10.764 1.00 0.00 C ATOM 230 NE ARG A 608 -3.854 -6.197 -11.276 1.00 0.00 N ATOM 231 CZ ARG A 608 -4.481 -7.114 -10.543 1.00 0.00 C ATOM 232 NH1 ARG A 608 -4.758 -6.877 -9.267 1.00 0.00 N ATOM 233 NH2 ARG A 608 -4.831 -8.272 -11.087 1.00 0.00 N ATOM 0 H ARG A 608 0.246 -3.302 -8.611 1.00 0.00 H new ATOM 0 HA ARG A 608 -2.235 -2.279 -9.820 1.00 0.00 H new ATOM 0 HB2 ARG A 608 -1.596 -4.576 -7.931 1.00 0.00 H new ATOM 0 HB3 ARG A 608 -3.232 -4.100 -8.341 1.00 0.00 H new ATOM 0 HG2 ARG A 608 -1.305 -4.683 -10.576 1.00 0.00 H new ATOM 0 HG3 ARG A 608 -1.973 -6.027 -9.671 1.00 0.00 H new ATOM 0 HD2 ARG A 608 -4.223 -4.478 -10.140 1.00 0.00 H new ATOM 0 HD3 ARG A 608 -3.288 -4.207 -11.597 1.00 0.00 H new ATOM 0 HE ARG A 608 -3.656 -6.416 -12.252 1.00 0.00 H new ATOM 0 HH11 ARG A 608 -4.490 -5.989 -8.843 1.00 0.00 H new ATOM 0 HH12 ARG A 608 -5.239 -7.583 -8.710 1.00 0.00 H new ATOM 0 HH21 ARG A 608 -4.620 -8.460 -12.067 1.00 0.00 H new ATOM 0 HH22 ARG A 608 -5.312 -8.975 -10.525 1.00 0.00 H new ATOM 247 N SER A 609 -3.361 -1.461 -7.630 1.00 0.00 N ATOM 248 CA SER A 609 -3.832 -0.633 -6.525 1.00 0.00 C ATOM 249 C SER A 609 -4.730 -1.433 -5.584 1.00 0.00 C ATOM 250 O SER A 609 -4.845 -1.113 -4.401 1.00 0.00 O ATOM 251 CB SER A 609 -4.590 0.583 -7.059 1.00 0.00 C ATOM 252 OG SER A 609 -4.325 1.734 -6.277 1.00 0.00 O ATOM 0 H SER A 609 -4.087 -1.731 -8.294 1.00 0.00 H new ATOM 0 HA SER A 609 -2.961 -0.294 -5.964 1.00 0.00 H new ATOM 0 HB2 SER A 609 -4.302 0.769 -8.094 1.00 0.00 H new ATOM 0 HB3 SER A 609 -5.660 0.377 -7.058 1.00 0.00 H new ATOM 0 HG SER A 609 -4.820 2.498 -6.640 1.00 0.00 H new ATOM 258 N ASP A 610 -5.366 -2.473 -6.116 1.00 0.00 N ATOM 259 CA ASP A 610 -6.254 -3.314 -5.321 1.00 0.00 C ATOM 260 C ASP A 610 -5.511 -3.927 -4.137 1.00 0.00 C ATOM 261 O ASP A 610 -5.995 -3.896 -3.006 1.00 0.00 O ATOM 262 CB ASP A 610 -6.854 -4.421 -6.190 1.00 0.00 C ATOM 263 CG ASP A 610 -8.018 -5.119 -5.514 1.00 0.00 C ATOM 264 OD1 ASP A 610 -8.968 -4.422 -5.098 1.00 0.00 O ATOM 265 OD2 ASP A 610 -7.980 -6.362 -5.401 1.00 0.00 O ATOM 0 H ASP A 610 -5.283 -2.753 -7.093 1.00 0.00 H new ATOM 0 HA ASP A 610 -7.058 -2.687 -4.935 1.00 0.00 H new ATOM 0 HB2 ASP A 610 -7.189 -3.995 -7.136 1.00 0.00 H new ATOM 0 HB3 ASP A 610 -6.082 -5.153 -6.425 1.00 0.00 H new ATOM 270 N HIS A 611 -4.335 -4.485 -4.406 1.00 0.00 N ATOM 271 CA HIS A 611 -3.529 -5.106 -3.364 1.00 0.00 C ATOM 272 C HIS A 611 -3.000 -4.062 -2.387 1.00 0.00 C ATOM 273 O HIS A 611 -2.817 -4.343 -1.203 1.00 0.00 O ATOM 274 CB HIS A 611 -2.364 -5.880 -3.983 1.00 0.00 C ATOM 275 CG HIS A 611 -2.719 -7.280 -4.378 1.00 0.00 C ATOM 276 ND1 HIS A 611 -1.908 -8.371 -4.153 1.00 0.00 N ATOM 277 CD2 HIS A 611 -3.828 -7.760 -4.996 1.00 0.00 C ATOM 278 CE1 HIS A 611 -2.534 -9.455 -4.631 1.00 0.00 C ATOM 279 NE2 HIS A 611 -3.704 -9.138 -5.153 1.00 0.00 N ATOM 0 H HIS A 611 -3.920 -4.519 -5.337 1.00 0.00 H new ATOM 0 HA HIS A 611 -4.165 -5.800 -2.815 1.00 0.00 H new ATOM 0 HB2 HIS A 611 -2.007 -5.343 -4.862 1.00 0.00 H new ATOM 0 HB3 HIS A 611 -1.539 -5.910 -3.271 1.00 0.00 H new ATOM 0 HD2 HIS A 611 -4.672 -7.167 -5.315 1.00 0.00 H new ATOM 0 HE1 HIS A 611 -2.133 -10.457 -4.594 1.00 0.00 H new ATOM 0 HE2 HIS A 611 -4.378 -9.772 -5.583 1.00 0.00 H new ATOM 287 N LEU A 612 -2.759 -2.856 -2.890 1.00 0.00 N ATOM 288 CA LEU A 612 -2.254 -1.769 -2.058 1.00 0.00 C ATOM 289 C LEU A 612 -3.200 -1.486 -0.893 1.00 0.00 C ATOM 290 O LEU A 612 -2.798 -0.905 0.115 1.00 0.00 O ATOM 291 CB LEU A 612 -2.067 -0.503 -2.896 1.00 0.00 C ATOM 292 CG LEU A 612 -0.720 -0.391 -3.611 1.00 0.00 C ATOM 293 CD1 LEU A 612 -0.753 0.728 -4.640 1.00 0.00 C ATOM 294 CD2 LEU A 612 0.398 -0.161 -2.606 1.00 0.00 C ATOM 0 H LEU A 612 -2.905 -2.606 -3.868 1.00 0.00 H new ATOM 0 HA LEU A 612 -1.290 -2.075 -1.652 1.00 0.00 H new ATOM 0 HB2 LEU A 612 -2.861 -0.459 -3.641 1.00 0.00 H new ATOM 0 HB3 LEU A 612 -2.190 0.365 -2.248 1.00 0.00 H new ATOM 0 HG LEU A 612 -0.527 -1.329 -4.132 1.00 0.00 H new ATOM 0 HD11 LEU A 612 0.214 0.793 -5.139 1.00 0.00 H new ATOM 0 HD12 LEU A 612 -1.528 0.521 -5.378 1.00 0.00 H new ATOM 0 HD13 LEU A 612 -0.968 1.674 -4.142 1.00 0.00 H new ATOM 0 HD21 LEU A 612 1.350 -0.084 -3.132 1.00 0.00 H new ATOM 0 HD22 LEU A 612 0.210 0.762 -2.058 1.00 0.00 H new ATOM 0 HD23 LEU A 612 0.437 -0.997 -1.907 1.00 0.00 H new ATOM 306 N SER A 613 -4.457 -1.898 -1.037 1.00 0.00 N ATOM 307 CA SER A 613 -5.454 -1.684 0.006 1.00 0.00 C ATOM 308 C SER A 613 -5.152 -2.538 1.234 1.00 0.00 C ATOM 309 O SER A 613 -5.225 -2.061 2.366 1.00 0.00 O ATOM 310 CB SER A 613 -6.852 -2.008 -0.523 1.00 0.00 C ATOM 311 OG SER A 613 -7.009 -3.400 -0.732 1.00 0.00 O ATOM 0 H SER A 613 -4.808 -2.381 -1.864 1.00 0.00 H new ATOM 0 HA SER A 613 -5.417 -0.635 0.299 1.00 0.00 H new ATOM 0 HB2 SER A 613 -7.602 -1.657 0.185 1.00 0.00 H new ATOM 0 HB3 SER A 613 -7.023 -1.475 -1.459 1.00 0.00 H new ATOM 0 HG SER A 613 -6.922 -3.599 -1.688 1.00 0.00 H new ATOM 317 N LYS A 614 -4.812 -3.801 1.002 1.00 0.00 N ATOM 318 CA LYS A 614 -4.499 -4.720 2.090 1.00 0.00 C ATOM 319 C LYS A 614 -3.115 -4.431 2.665 1.00 0.00 C ATOM 320 O LYS A 614 -2.874 -4.625 3.856 1.00 0.00 O ATOM 321 CB LYS A 614 -4.569 -6.167 1.600 1.00 0.00 C ATOM 322 CG LYS A 614 -5.945 -6.574 1.100 1.00 0.00 C ATOM 323 CD LYS A 614 -6.240 -8.034 1.405 1.00 0.00 C ATOM 324 CE LYS A 614 -6.009 -8.916 0.188 1.00 0.00 C ATOM 325 NZ LYS A 614 -7.289 -9.314 -0.461 1.00 0.00 N ATOM 0 H LYS A 614 -4.746 -4.212 0.071 1.00 0.00 H new ATOM 0 HA LYS A 614 -5.238 -4.575 2.878 1.00 0.00 H new ATOM 0 HB2 LYS A 614 -3.844 -6.306 0.798 1.00 0.00 H new ATOM 0 HB3 LYS A 614 -4.276 -6.832 2.413 1.00 0.00 H new ATOM 0 HG2 LYS A 614 -6.703 -5.944 1.565 1.00 0.00 H new ATOM 0 HG3 LYS A 614 -6.007 -6.406 0.025 1.00 0.00 H new ATOM 0 HD2 LYS A 614 -5.606 -8.371 2.225 1.00 0.00 H new ATOM 0 HD3 LYS A 614 -7.273 -8.136 1.738 1.00 0.00 H new ATOM 0 HE2 LYS A 614 -5.387 -8.385 -0.532 1.00 0.00 H new ATOM 0 HE3 LYS A 614 -5.460 -9.809 0.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 614 -7.088 -9.914 -1.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 614 -7.873 -9.843 0.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 614 -7.802 -8.463 -0.769 1.00 0.00 H new ATOM 339 N HIS A 615 -2.211 -3.968 1.809 1.00 0.00 N ATOM 340 CA HIS A 615 -0.850 -3.653 2.229 1.00 0.00 C ATOM 341 C HIS A 615 -0.827 -2.411 3.115 1.00 0.00 C ATOM 342 O HIS A 615 -0.247 -2.423 4.201 1.00 0.00 O ATOM 343 CB HIS A 615 0.044 -3.440 1.005 1.00 0.00 C ATOM 344 CG HIS A 615 1.469 -3.135 1.348 1.00 0.00 C ATOM 345 ND1 HIS A 615 2.511 -4.013 1.149 1.00 0.00 N ATOM 346 CD2 HIS A 615 2.019 -2.016 1.883 1.00 0.00 C ATOM 347 CE1 HIS A 615 3.637 -3.414 1.561 1.00 0.00 C ATOM 348 NE2 HIS A 615 3.393 -2.199 2.014 1.00 0.00 N ATOM 0 H HIS A 615 -2.396 -3.802 0.820 1.00 0.00 H new ATOM 0 HA HIS A 615 -0.469 -4.494 2.808 1.00 0.00 H new ATOM 0 HB2 HIS A 615 0.012 -4.334 0.383 1.00 0.00 H new ATOM 0 HB3 HIS A 615 -0.360 -2.622 0.408 1.00 0.00 H new ATOM 0 HD1 HIS A 615 2.439 -4.952 0.758 1.00 0.00 H new ATOM 0 HD2 HIS A 615 1.477 -1.125 2.163 1.00 0.00 H new ATOM 0 HE1 HIS A 615 4.617 -3.867 1.527 1.00 0.00 H new ATOM 356 N ILE A 616 -1.459 -1.341 2.645 1.00 0.00 N ATOM 357 CA ILE A 616 -1.510 -0.091 3.396 1.00 0.00 C ATOM 358 C ILE A 616 -2.368 -0.235 4.649 1.00 0.00 C ATOM 359 O ILE A 616 -2.132 0.435 5.654 1.00 0.00 O ATOM 360 CB ILE A 616 -2.064 1.060 2.534 1.00 0.00 C ATOM 361 CG1 ILE A 616 -1.294 1.157 1.216 1.00 0.00 C ATOM 362 CG2 ILE A 616 -1.990 2.377 3.293 1.00 0.00 C ATOM 363 CD1 ILE A 616 -2.093 1.782 0.094 1.00 0.00 C ATOM 0 H ILE A 616 -1.943 -1.314 1.748 1.00 0.00 H new ATOM 0 HA ILE A 616 -0.486 0.145 3.688 1.00 0.00 H new ATOM 0 HB ILE A 616 -3.110 0.851 2.309 1.00 0.00 H new ATOM 0 HG12 ILE A 616 -0.388 1.742 1.376 1.00 0.00 H new ATOM 0 HG13 ILE A 616 -0.979 0.158 0.914 1.00 0.00 H new ATOM 0 HG21 ILE A 616 -2.385 3.179 2.670 1.00 0.00 H new ATOM 0 HG22 ILE A 616 -2.579 2.304 4.207 1.00 0.00 H new ATOM 0 HG23 ILE A 616 -0.952 2.593 3.547 1.00 0.00 H new ATOM 0 HD11 ILE A 616 -1.484 1.818 -0.810 1.00 0.00 H new ATOM 0 HD12 ILE A 616 -2.986 1.185 -0.093 1.00 0.00 H new ATOM 0 HD13 ILE A 616 -2.386 2.794 0.375 1.00 0.00 H new ATOM 375 N LYS A 617 -3.365 -1.112 4.582 1.00 0.00 N ATOM 376 CA LYS A 617 -4.257 -1.341 5.713 1.00 0.00 C ATOM 377 C LYS A 617 -3.476 -1.810 6.937 1.00 0.00 C ATOM 378 O LYS A 617 -3.589 -1.231 8.018 1.00 0.00 O ATOM 379 CB LYS A 617 -5.325 -2.373 5.346 1.00 0.00 C ATOM 380 CG LYS A 617 -6.649 -1.754 4.922 1.00 0.00 C ATOM 381 CD LYS A 617 -7.790 -2.203 5.822 1.00 0.00 C ATOM 382 CE LYS A 617 -9.105 -1.555 5.419 1.00 0.00 C ATOM 383 NZ LYS A 617 -9.963 -2.482 4.630 1.00 0.00 N ATOM 0 H LYS A 617 -3.575 -1.675 3.758 1.00 0.00 H new ATOM 0 HA LYS A 617 -4.744 -0.397 5.957 1.00 0.00 H new ATOM 0 HB2 LYS A 617 -4.950 -2.999 4.536 1.00 0.00 H new ATOM 0 HB3 LYS A 617 -5.496 -3.026 6.201 1.00 0.00 H new ATOM 0 HG2 LYS A 617 -6.569 -0.667 4.950 1.00 0.00 H new ATOM 0 HG3 LYS A 617 -6.867 -2.031 3.891 1.00 0.00 H new ATOM 0 HD2 LYS A 617 -7.888 -3.288 5.774 1.00 0.00 H new ATOM 0 HD3 LYS A 617 -7.560 -1.949 6.857 1.00 0.00 H new ATOM 0 HE2 LYS A 617 -9.641 -1.236 6.313 1.00 0.00 H new ATOM 0 HE3 LYS A 617 -8.903 -0.659 4.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 617 -10.850 -2.002 4.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 617 -9.462 -2.767 3.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 617 -10.177 -3.326 5.199 1.00 0.00 H new ATOM 397 N THR A 618 -2.683 -2.862 6.760 1.00 0.00 N ATOM 398 CA THR A 618 -1.883 -3.409 7.849 1.00 0.00 C ATOM 399 C THR A 618 -0.828 -2.407 8.309 1.00 0.00 C ATOM 400 O THR A 618 -0.403 -2.427 9.464 1.00 0.00 O ATOM 401 CB THR A 618 -1.209 -4.710 7.412 1.00 0.00 C ATOM 402 OG1 THR A 618 -0.393 -5.225 8.449 1.00 0.00 O ATOM 403 CG2 THR A 618 -0.343 -4.551 6.181 1.00 0.00 C ATOM 0 H THR A 618 -2.578 -3.353 5.872 1.00 0.00 H new ATOM 0 HA THR A 618 -2.550 -3.616 8.686 1.00 0.00 H new ATOM 0 HB THR A 618 -2.025 -5.393 7.176 1.00 0.00 H new ATOM 0 HG1 THR A 618 0.028 -6.058 8.151 1.00 0.00 H new ATOM 0 HG21 THR A 618 0.105 -5.511 5.925 1.00 0.00 H new ATOM 0 HG22 THR A 618 -0.954 -4.203 5.349 1.00 0.00 H new ATOM 0 HG23 THR A 618 0.445 -3.825 6.382 1.00 0.00 H new ATOM 411 N HIS A 619 -0.409 -1.533 7.399 1.00 0.00 N ATOM 412 CA HIS A 619 0.597 -0.524 7.713 1.00 0.00 C ATOM 413 C HIS A 619 0.153 0.340 8.890 1.00 0.00 C ATOM 414 O HIS A 619 0.968 0.739 9.722 1.00 0.00 O ATOM 415 CB HIS A 619 0.865 0.356 6.490 1.00 0.00 C ATOM 416 CG HIS A 619 2.174 0.074 5.821 1.00 0.00 C ATOM 417 ND1 HIS A 619 3.292 -0.386 6.482 1.00 0.00 N ATOM 418 CD2 HIS A 619 2.533 0.195 4.518 1.00 0.00 C ATOM 419 CE1 HIS A 619 4.274 -0.526 5.580 1.00 0.00 C ATOM 420 NE2 HIS A 619 3.864 -0.187 4.373 1.00 0.00 N ATOM 0 H HIS A 619 -0.750 -1.503 6.438 1.00 0.00 H new ATOM 0 HA HIS A 619 1.517 -1.038 7.991 1.00 0.00 H new ATOM 0 HB2 HIS A 619 0.060 0.215 5.768 1.00 0.00 H new ATOM 0 HB3 HIS A 619 0.840 1.402 6.794 1.00 0.00 H new ATOM 0 HD2 HIS A 619 1.889 0.534 3.720 1.00 0.00 H new ATOM 0 HE1 HIS A 619 5.271 -0.871 5.811 1.00 0.00 H new ATOM 0 HE2 HIS A 619 4.409 -0.202 3.511 1.00 0.00 H new