USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 186 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 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: B 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -174:sc= 0.932 (180deg=0.803) USER MOD Single : A 15 LYS NZ :NH3+ 147:sc= -0.109 (180deg=-0.871) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : B 14 LYS NZ :NH3+ -173:sc= 0.98 (180deg=0.88) USER MOD Single : B 15 LYS NZ :NH3+ -118:sc= -0.118 (180deg=-0.903) USER MOD Single : B 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 188 N LEU A 12 -4.970 -10.045 -18.258 1.00 0.00 N ATOM 189 CA LEU A 12 -4.207 -8.842 -17.818 1.00 0.00 C ATOM 190 C LEU A 12 -3.072 -8.542 -18.800 1.00 0.00 C ATOM 191 O LEU A 12 -2.810 -9.302 -19.712 1.00 0.00 O ATOM 192 CB LEU A 12 -3.644 -9.212 -16.445 1.00 0.00 C ATOM 193 CG LEU A 12 -4.782 -9.271 -15.426 1.00 0.00 C ATOM 194 CD1 LEU A 12 -4.200 -9.442 -14.021 1.00 0.00 C ATOM 195 CD2 LEU A 12 -5.589 -7.974 -15.487 1.00 0.00 C ATOM 0 HA LEU A 12 -4.832 -7.950 -17.777 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.137 -10.176 -16.496 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.901 -8.477 -16.135 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.432 -10.115 -15.656 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.011 -9.484 -13.294 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.624 -10.366 -13.976 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.550 -8.598 -13.791 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.401 -8.016 -14.760 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.939 -7.130 -15.257 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.004 -7.850 -16.487 1.00 0.00 H new ATOM 207 N GLY A 13 -2.397 -7.441 -18.621 1.00 0.00 N ATOM 208 CA GLY A 13 -1.279 -7.092 -19.544 1.00 0.00 C ATOM 209 C GLY A 13 0.035 -7.053 -18.762 1.00 0.00 C ATOM 210 O GLY A 13 0.929 -7.844 -18.992 1.00 0.00 O ATOM 0 H GLY A 13 -2.571 -6.767 -17.875 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.215 -7.825 -20.348 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.466 -6.124 -20.010 1.00 0.00 H new ATOM 214 N LYS A 14 0.159 -6.142 -17.835 1.00 0.00 N ATOM 215 CA LYS A 14 1.415 -6.056 -17.038 1.00 0.00 C ATOM 216 C LYS A 14 1.235 -5.087 -15.866 1.00 0.00 C ATOM 217 O LYS A 14 0.747 -5.453 -14.816 1.00 0.00 O ATOM 218 CB LYS A 14 2.473 -5.541 -18.017 1.00 0.00 C ATOM 219 CG LYS A 14 3.218 -6.725 -18.635 1.00 0.00 C ATOM 220 CD LYS A 14 2.961 -6.760 -20.142 1.00 0.00 C ATOM 221 CE LYS A 14 3.247 -8.165 -20.678 1.00 0.00 C ATOM 222 NZ LYS A 14 1.991 -8.579 -21.362 1.00 0.00 N ATOM 0 H LYS A 14 -0.555 -5.454 -17.596 1.00 0.00 H new ATOM 0 HA LYS A 14 1.699 -7.016 -16.607 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.001 -4.947 -18.799 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.175 -4.887 -17.499 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.287 -6.638 -18.440 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.885 -7.657 -18.177 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.928 -6.483 -20.352 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.595 -6.031 -20.647 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.090 -8.160 -21.369 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.501 -8.851 -19.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.072 -9.570 -21.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.190 -8.484 -20.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.832 -7.973 -22.192 1.00 0.00 H new ATOM 236 N LYS A 15 1.624 -3.855 -16.035 1.00 0.00 N ATOM 237 CA LYS A 15 1.474 -2.866 -14.929 1.00 0.00 C ATOM 238 C LYS A 15 1.180 -1.475 -15.501 1.00 0.00 C ATOM 239 O LYS A 15 1.838 -1.033 -16.421 1.00 0.00 O ATOM 240 CB LYS A 15 2.821 -2.873 -14.205 1.00 0.00 C ATOM 241 CG LYS A 15 2.944 -4.150 -13.371 1.00 0.00 C ATOM 242 CD LYS A 15 4.026 -3.962 -12.305 1.00 0.00 C ATOM 243 CE LYS A 15 4.449 -5.328 -11.760 1.00 0.00 C ATOM 244 NZ LYS A 15 5.244 -5.949 -12.856 1.00 0.00 N ATOM 0 H LYS A 15 2.040 -3.489 -16.891 1.00 0.00 H new ATOM 0 HA LYS A 15 0.651 -3.116 -14.260 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.635 -2.818 -14.928 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.905 -1.997 -13.563 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.989 -4.382 -12.898 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.195 -4.994 -14.014 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.886 -3.447 -12.732 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.649 -3.337 -11.496 1.00 0.00 H new ATOM 0 HE2 LYS A 15 5.042 -5.224 -10.852 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.582 -5.938 -11.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 5.992 -6.544 -12.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.621 -6.534 -13.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 5.675 -5.203 -13.438 1.00 0.00 H new ATOM 258 N PRO A 16 0.196 -0.833 -14.931 1.00 0.00 N ATOM 259 CA PRO A 16 -0.197 0.523 -15.389 1.00 0.00 C ATOM 260 C PRO A 16 0.848 1.558 -14.968 1.00 0.00 C ATOM 261 O PRO A 16 1.563 1.377 -14.001 1.00 0.00 O ATOM 262 CB PRO A 16 -1.526 0.769 -14.680 1.00 0.00 C ATOM 263 CG PRO A 16 -1.487 -0.109 -13.470 1.00 0.00 C ATOM 264 CD PRO A 16 -0.636 -1.303 -13.818 1.00 0.00 C ATOM 0 HA PRO A 16 -0.277 0.601 -16.473 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.638 1.817 -14.404 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.369 0.517 -15.323 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.069 0.427 -12.618 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.492 -0.421 -13.188 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.028 -1.620 -12.971 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.247 -2.157 -14.109 1.00 0.00 H new ATOM 272 N ILE A 17 0.944 2.642 -15.688 1.00 0.00 N ATOM 273 CA ILE A 17 1.941 3.691 -15.335 1.00 0.00 C ATOM 274 C ILE A 17 1.274 5.069 -15.354 1.00 0.00 C ATOM 275 O ILE A 17 0.073 5.182 -15.495 1.00 0.00 O ATOM 276 CB ILE A 17 3.022 3.603 -16.414 1.00 0.00 C ATOM 277 CG1 ILE A 17 3.313 2.136 -16.752 1.00 0.00 C ATOM 278 CG2 ILE A 17 4.306 4.263 -15.909 1.00 0.00 C ATOM 279 CD1 ILE A 17 4.220 2.068 -17.981 1.00 0.00 C ATOM 0 H ILE A 17 0.373 2.847 -16.508 1.00 0.00 H new ATOM 0 HA ILE A 17 2.357 3.547 -14.338 1.00 0.00 H new ATOM 0 HB ILE A 17 2.668 4.116 -17.308 1.00 0.00 H new ATOM 0 HG12 ILE A 17 3.792 1.644 -15.905 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.381 1.604 -16.944 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.075 4.199 -16.679 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.110 5.310 -15.677 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.649 3.751 -15.010 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.428 1.026 -18.223 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.724 2.544 -18.826 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.156 2.585 -17.771 1.00 0.00 H new ATOM 291 N TYR A 18 2.038 6.117 -15.215 1.00 0.00 N ATOM 292 CA TYR A 18 1.439 7.484 -15.230 1.00 0.00 C ATOM 293 C TYR A 18 2.543 8.541 -15.294 1.00 0.00 C ATOM 294 O TYR A 18 2.812 9.233 -14.332 1.00 0.00 O ATOM 295 CB TYR A 18 0.666 7.592 -13.916 1.00 0.00 C ATOM 296 CG TYR A 18 -0.726 8.112 -14.190 1.00 0.00 C ATOM 297 CD1 TYR A 18 -1.441 7.650 -15.302 1.00 0.00 C ATOM 298 CD2 TYR A 18 -1.302 9.056 -13.331 1.00 0.00 C ATOM 299 CE1 TYR A 18 -2.731 8.133 -15.555 1.00 0.00 C ATOM 300 CE2 TYR A 18 -2.591 9.538 -13.584 1.00 0.00 C ATOM 301 CZ TYR A 18 -3.306 9.077 -14.696 1.00 0.00 C ATOM 302 OH TYR A 18 -4.578 9.552 -14.946 1.00 0.00 O ATOM 0 H TYR A 18 3.050 6.088 -15.092 1.00 0.00 H new ATOM 0 HA TYR A 18 0.795 7.645 -16.094 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.612 6.617 -13.432 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.186 8.260 -13.230 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.998 6.921 -15.964 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.751 9.412 -12.473 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.282 7.777 -16.413 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.035 10.266 -12.921 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.827 10.200 -14.254 1.00 0.00 H new ATOM 312 N LYS A 19 3.186 8.673 -16.423 1.00 0.00 N ATOM 313 CA LYS A 19 4.273 9.687 -16.548 1.00 0.00 C ATOM 314 C LYS A 19 4.239 10.329 -17.938 1.00 0.00 C ATOM 315 O LYS A 19 3.860 9.709 -18.911 1.00 0.00 O ATOM 316 CB LYS A 19 5.570 8.903 -16.351 1.00 0.00 C ATOM 317 CG LYS A 19 6.756 9.870 -16.345 1.00 0.00 C ATOM 318 CD LYS A 19 6.886 10.509 -14.962 1.00 0.00 C ATOM 319 CE LYS A 19 8.351 10.867 -14.700 1.00 0.00 C ATOM 320 NZ LYS A 19 8.307 11.929 -13.657 1.00 0.00 N ATOM 0 H LYS A 19 3.006 8.123 -17.263 1.00 0.00 H new ATOM 0 HA LYS A 19 4.171 10.494 -15.823 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.534 8.350 -15.413 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.689 8.170 -17.149 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.673 9.339 -16.600 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.614 10.641 -17.102 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.266 11.404 -14.903 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.526 9.821 -14.197 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.914 9.999 -14.356 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.838 11.224 -15.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.276 12.227 -13.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.770 12.745 -14.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.844 11.558 -12.803 1.00 0.00 H new ATOM 334 N LYS A 20 4.637 11.570 -18.037 1.00 0.00 N ATOM 335 CA LYS A 20 4.631 12.253 -19.362 1.00 0.00 C ATOM 336 C LYS A 20 4.914 13.747 -19.186 1.00 0.00 C ATOM 337 O LYS A 20 4.576 14.339 -18.180 1.00 0.00 O ATOM 338 CB LYS A 20 3.222 12.036 -19.919 1.00 0.00 C ATOM 339 CG LYS A 20 3.309 11.267 -21.239 1.00 0.00 C ATOM 340 CD LYS A 20 2.038 11.508 -22.055 1.00 0.00 C ATOM 341 CE LYS A 20 2.312 12.565 -23.129 1.00 0.00 C ATOM 342 NZ LYS A 20 1.310 13.636 -22.878 1.00 0.00 N ATOM 0 H LYS A 20 4.966 12.139 -17.257 1.00 0.00 H new ATOM 0 HA LYS A 20 5.396 11.860 -20.031 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.617 11.481 -19.202 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.730 12.996 -20.076 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.183 11.591 -21.804 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.432 10.202 -21.044 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.710 10.578 -22.520 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.231 11.839 -21.401 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.329 12.950 -23.054 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.202 12.148 -24.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.434 14.398 -23.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.351 13.241 -22.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.443 14.018 -21.920 1.00 0.00 H new ATOM 663 N LEU B 12 0.627 -11.063 -14.632 1.00 0.00 N ATOM 664 CA LEU B 12 0.435 -9.713 -15.236 1.00 0.00 C ATOM 665 C LEU B 12 -0.440 -8.845 -14.328 1.00 0.00 C ATOM 666 O LEU B 12 -0.974 -9.305 -13.339 1.00 0.00 O ATOM 667 CB LEU B 12 -0.269 -9.973 -16.568 1.00 0.00 C ATOM 668 CG LEU B 12 0.708 -10.632 -17.542 1.00 0.00 C ATOM 669 CD1 LEU B 12 0.072 -10.709 -18.931 1.00 0.00 C ATOM 670 CD2 LEU B 12 1.991 -9.802 -17.617 1.00 0.00 C ATOM 0 HA LEU B 12 1.378 -9.182 -15.368 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -1.135 -10.617 -16.414 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -0.638 -9.036 -16.985 1.00 0.00 H new ATOM 0 HG LEU B 12 0.943 -11.638 -17.193 1.00 0.00 H new ATOM 0 HD11 LEU B 12 0.769 -11.179 -19.625 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -0.843 -11.300 -18.880 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -0.164 -9.704 -19.279 1.00 0.00 H new ATOM 0 HD21 LEU B 12 2.688 -10.271 -18.311 1.00 0.00 H new ATOM 0 HD22 LEU B 12 1.754 -8.797 -17.965 1.00 0.00 H new ATOM 0 HD23 LEU B 12 2.446 -9.746 -16.628 1.00 0.00 H new ATOM 682 N GLY B 13 -0.590 -7.591 -14.658 1.00 0.00 N ATOM 683 CA GLY B 13 -1.429 -6.694 -13.815 1.00 0.00 C ATOM 684 C GLY B 13 -2.623 -6.197 -14.631 1.00 0.00 C ATOM 685 O GLY B 13 -3.761 -6.499 -14.331 1.00 0.00 O ATOM 0 H GLY B 13 -0.168 -7.150 -15.475 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -1.776 -7.228 -12.931 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -0.837 -5.848 -13.464 1.00 0.00 H new ATOM 689 N LYS B 14 -2.374 -5.438 -15.664 1.00 0.00 N ATOM 690 CA LYS B 14 -3.497 -4.925 -16.499 1.00 0.00 C ATOM 691 C LYS B 14 -2.955 -4.273 -17.775 1.00 0.00 C ATOM 692 O LYS B 14 -2.697 -4.936 -18.760 1.00 0.00 O ATOM 693 CB LYS B 14 -4.210 -3.896 -15.620 1.00 0.00 C ATOM 694 CG LYS B 14 -5.369 -4.568 -14.882 1.00 0.00 C ATOM 695 CD LYS B 14 -5.111 -4.526 -13.375 1.00 0.00 C ATOM 696 CE LYS B 14 -5.951 -5.601 -12.682 1.00 0.00 C ATOM 697 NZ LYS B 14 -4.969 -6.421 -11.919 1.00 0.00 N ATOM 0 H LYS B 14 -1.443 -5.152 -15.965 1.00 0.00 H new ATOM 0 HA LYS B 14 -4.172 -5.719 -16.817 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -3.509 -3.467 -14.904 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -4.583 -3.075 -16.233 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -6.305 -4.060 -15.115 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -5.475 -5.601 -15.214 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -4.053 -4.690 -13.172 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -5.363 -3.542 -12.980 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -6.694 -5.156 -12.020 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -6.493 -6.207 -13.407 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -5.450 -7.249 -11.512 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -4.212 -6.739 -12.557 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -4.559 -5.848 -11.154 1.00 0.00 H new ATOM 711 N LYS B 15 -2.780 -2.982 -17.767 1.00 0.00 N ATOM 712 CA LYS B 15 -2.255 -2.291 -18.981 1.00 0.00 C ATOM 713 C LYS B 15 -1.385 -1.098 -18.573 1.00 0.00 C ATOM 714 O LYS B 15 -1.767 -0.311 -17.731 1.00 0.00 O ATOM 715 CB LYS B 15 -3.498 -1.816 -19.734 1.00 0.00 C ATOM 716 CG LYS B 15 -4.173 -3.011 -20.410 1.00 0.00 C ATOM 717 CD LYS B 15 -5.101 -2.511 -21.520 1.00 0.00 C ATOM 718 CE LYS B 15 -6.078 -3.624 -21.907 1.00 0.00 C ATOM 719 NZ LYS B 15 -7.031 -3.713 -20.765 1.00 0.00 N ATOM 0 H LYS B 15 -2.977 -2.373 -16.973 1.00 0.00 H new ATOM 0 HA LYS B 15 -1.633 -2.944 -19.593 1.00 0.00 H new ATOM 0 HB2 LYS B 15 -4.192 -1.335 -19.045 1.00 0.00 H new ATOM 0 HB3 LYS B 15 -3.222 -1.071 -20.480 1.00 0.00 H new ATOM 0 HG2 LYS B 15 -3.420 -3.681 -20.825 1.00 0.00 H new ATOM 0 HG3 LYS B 15 -4.741 -3.584 -19.677 1.00 0.00 H new ATOM 0 HD2 LYS B 15 -5.650 -1.632 -21.182 1.00 0.00 H new ATOM 0 HD3 LYS B 15 -4.516 -2.207 -22.388 1.00 0.00 H new ATOM 0 HE2 LYS B 15 -6.596 -3.389 -22.837 1.00 0.00 H new ATOM 0 HE3 LYS B 15 -5.558 -4.569 -22.062 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 -6.966 -4.656 -20.331 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 -6.793 -2.989 -20.057 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 -8.000 -3.556 -21.109 1.00 0.00 H new ATOM 733 N PRO B 16 -0.236 -1.008 -19.189 1.00 0.00 N ATOM 734 CA PRO B 16 0.706 0.098 -18.889 1.00 0.00 C ATOM 735 C PRO B 16 0.186 1.419 -19.460 1.00 0.00 C ATOM 736 O PRO B 16 -0.563 1.442 -20.417 1.00 0.00 O ATOM 737 CB PRO B 16 1.994 -0.330 -19.586 1.00 0.00 C ATOM 738 CG PRO B 16 1.554 -1.248 -20.681 1.00 0.00 C ATOM 739 CD PRO B 16 0.288 -1.917 -20.215 1.00 0.00 C ATOM 0 HA PRO B 16 0.841 0.266 -17.821 1.00 0.00 H new ATOM 0 HB2 PRO B 16 2.532 0.530 -19.984 1.00 0.00 H new ATOM 0 HB3 PRO B 16 2.668 -0.835 -18.894 1.00 0.00 H new ATOM 0 HG2 PRO B 16 1.380 -0.693 -21.603 1.00 0.00 H new ATOM 0 HG3 PRO B 16 2.324 -1.988 -20.896 1.00 0.00 H new ATOM 0 HD2 PRO B 16 -0.420 -2.046 -21.034 1.00 0.00 H new ATOM 0 HD3 PRO B 16 0.487 -2.908 -19.807 1.00 0.00 H new ATOM 747 N ILE B 17 0.579 2.519 -18.880 1.00 0.00 N ATOM 748 CA ILE B 17 0.111 3.841 -19.384 1.00 0.00 C ATOM 749 C ILE B 17 1.300 4.797 -19.514 1.00 0.00 C ATOM 750 O ILE B 17 2.439 4.407 -19.356 1.00 0.00 O ATOM 751 CB ILE B 17 -0.875 4.350 -18.332 1.00 0.00 C ATOM 752 CG1 ILE B 17 -1.751 3.198 -17.827 1.00 0.00 C ATOM 753 CG2 ILE B 17 -1.772 5.426 -18.947 1.00 0.00 C ATOM 754 CD1 ILE B 17 -2.568 3.671 -16.624 1.00 0.00 C ATOM 0 H ILE B 17 1.206 2.560 -18.076 1.00 0.00 H new ATOM 0 HA ILE B 17 -0.354 3.768 -20.367 1.00 0.00 H new ATOM 0 HB ILE B 17 -0.312 4.768 -17.497 1.00 0.00 H new ATOM 0 HG12 ILE B 17 -2.416 2.857 -18.621 1.00 0.00 H new ATOM 0 HG13 ILE B 17 -1.128 2.349 -17.546 1.00 0.00 H new ATOM 0 HG21 ILE B 17 -2.474 5.787 -18.196 1.00 0.00 H new ATOM 0 HG22 ILE B 17 -1.157 6.255 -19.298 1.00 0.00 H new ATOM 0 HG23 ILE B 17 -2.324 5.003 -19.786 1.00 0.00 H new ATOM 0 HD11 ILE B 17 -3.192 2.853 -16.263 1.00 0.00 H new ATOM 0 HD12 ILE B 17 -1.894 3.991 -15.829 1.00 0.00 H new ATOM 0 HD13 ILE B 17 -3.202 4.507 -16.920 1.00 0.00 H new ATOM 766 N TYR B 18 1.048 6.045 -19.800 1.00 0.00 N ATOM 767 CA TYR B 18 2.170 7.020 -19.935 1.00 0.00 C ATOM 768 C TYR B 18 1.620 8.446 -20.028 1.00 0.00 C ATOM 769 O TYR B 18 1.644 9.064 -21.074 1.00 0.00 O ATOM 770 CB TYR B 18 2.881 6.630 -21.230 1.00 0.00 C ATOM 771 CG TYR B 18 4.369 6.541 -20.984 1.00 0.00 C ATOM 772 CD1 TYR B 18 4.850 5.958 -19.804 1.00 0.00 C ATOM 773 CD2 TYR B 18 5.266 7.040 -21.934 1.00 0.00 C ATOM 774 CE1 TYR B 18 6.229 5.875 -19.577 1.00 0.00 C ATOM 775 CE2 TYR B 18 6.645 6.958 -21.707 1.00 0.00 C ATOM 776 CZ TYR B 18 7.127 6.375 -20.528 1.00 0.00 C ATOM 777 OH TYR B 18 8.486 6.294 -20.304 1.00 0.00 O ATOM 0 H TYR B 18 0.116 6.432 -19.946 1.00 0.00 H new ATOM 0 HA TYR B 18 2.845 6.996 -19.080 1.00 0.00 H new ATOM 0 HB2 TYR B 18 2.504 5.673 -21.590 1.00 0.00 H new ATOM 0 HB3 TYR B 18 2.674 7.366 -22.006 1.00 0.00 H new ATOM 0 HD1 TYR B 18 4.157 5.573 -19.070 1.00 0.00 H new ATOM 0 HD2 TYR B 18 4.895 7.489 -22.843 1.00 0.00 H new ATOM 0 HE1 TYR B 18 6.600 5.425 -18.668 1.00 0.00 H new ATOM 0 HE2 TYR B 18 7.337 7.344 -22.441 1.00 0.00 H new ATOM 0 HH TYR B 18 8.967 6.686 -21.063 1.00 0.00 H new ATOM 787 N LYS B 19 1.125 8.973 -18.941 1.00 0.00 N ATOM 788 CA LYS B 19 0.574 10.358 -18.969 1.00 0.00 C ATOM 789 C LYS B 19 0.914 11.089 -17.668 1.00 0.00 C ATOM 790 O LYS B 19 1.021 10.489 -16.616 1.00 0.00 O ATOM 791 CB LYS B 19 -0.939 10.180 -19.106 1.00 0.00 C ATOM 792 CG LYS B 19 -1.602 11.550 -19.261 1.00 0.00 C ATOM 793 CD LYS B 19 -1.487 12.012 -20.714 1.00 0.00 C ATOM 794 CE LYS B 19 -2.669 12.922 -21.056 1.00 0.00 C ATOM 795 NZ LYS B 19 -2.207 13.731 -22.219 1.00 0.00 N ATOM 0 H LYS B 19 1.078 8.505 -18.036 1.00 0.00 H new ATOM 0 HA LYS B 19 0.989 10.951 -19.783 1.00 0.00 H new ATOM 0 HB2 LYS B 19 -1.166 9.555 -19.970 1.00 0.00 H new ATOM 0 HB3 LYS B 19 -1.337 9.669 -18.229 1.00 0.00 H new ATOM 0 HG2 LYS B 19 -2.650 11.493 -18.968 1.00 0.00 H new ATOM 0 HG3 LYS B 19 -1.125 12.273 -18.600 1.00 0.00 H new ATOM 0 HD2 LYS B 19 -0.548 12.546 -20.864 1.00 0.00 H new ATOM 0 HD3 LYS B 19 -1.473 11.150 -21.381 1.00 0.00 H new ATOM 0 HE2 LYS B 19 -3.556 12.340 -21.307 1.00 0.00 H new ATOM 0 HE3 LYS B 19 -2.934 13.559 -20.212 1.00 0.00 H new ATOM 0 HZ1 LYS B 19 -2.964 14.381 -22.513 1.00 0.00 H new ATOM 0 HZ2 LYS B 19 -1.366 14.279 -21.948 1.00 0.00 H new ATOM 0 HZ3 LYS B 19 -1.968 13.098 -23.009 1.00 0.00 H new ATOM 809 N LYS B 20 1.082 12.383 -17.730 1.00 0.00 N ATOM 810 CA LYS B 20 1.413 13.154 -16.498 1.00 0.00 C ATOM 811 C LYS B 20 1.785 14.594 -16.861 1.00 0.00 C ATOM 812 O LYS B 20 2.314 14.861 -17.922 1.00 0.00 O ATOM 813 CB LYS B 20 2.611 12.430 -15.881 1.00 0.00 C ATOM 814 CG LYS B 20 2.243 11.937 -14.481 1.00 0.00 C ATOM 815 CD LYS B 20 3.518 11.714 -13.665 1.00 0.00 C ATOM 816 CE LYS B 20 3.746 12.907 -12.736 1.00 0.00 C ATOM 817 NZ LYS B 20 5.101 13.415 -13.087 1.00 0.00 N ATOM 0 H LYS B 20 1.004 12.939 -18.581 1.00 0.00 H new ATOM 0 HA LYS B 20 0.572 13.206 -15.807 1.00 0.00 H new ATOM 0 HB2 LYS B 20 2.904 11.589 -16.509 1.00 0.00 H new ATOM 0 HB3 LYS B 20 3.468 13.102 -15.828 1.00 0.00 H new ATOM 0 HG2 LYS B 20 1.604 12.666 -13.984 1.00 0.00 H new ATOM 0 HG3 LYS B 20 1.675 11.009 -14.549 1.00 0.00 H new ATOM 0 HD2 LYS B 20 3.433 10.797 -13.082 1.00 0.00 H new ATOM 0 HD3 LYS B 20 4.372 11.590 -14.331 1.00 0.00 H new ATOM 0 HE2 LYS B 20 2.986 13.674 -12.885 1.00 0.00 H new ATOM 0 HE3 LYS B 20 3.696 12.607 -11.689 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 5.329 14.236 -12.490 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 5.804 12.666 -12.929 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 5.117 13.699 -14.087 1.00 0.00 H new