USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=2 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 Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 18 TYR OH : rot 180:sc= 0 USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 188 N LEU A 12 -4.548 -9.726 -19.259 1.00 0.00 N ATOM 189 CA LEU A 12 -3.956 -8.540 -18.576 1.00 0.00 C ATOM 190 C LEU A 12 -2.835 -7.942 -19.429 1.00 0.00 C ATOM 191 O LEU A 12 -2.657 -8.298 -20.577 1.00 0.00 O ATOM 192 CB LEU A 12 -3.398 -9.079 -17.258 1.00 0.00 C ATOM 193 CG LEU A 12 -4.505 -9.090 -16.202 1.00 0.00 C ATOM 194 CD1 LEU A 12 -3.923 -9.526 -14.856 1.00 0.00 C ATOM 195 CD2 LEU A 12 -5.094 -7.684 -16.069 1.00 0.00 C ATOM 0 HA LEU A 12 -4.688 -7.749 -18.415 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.007 -10.086 -17.401 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.567 -8.459 -16.922 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.287 -9.787 -16.503 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.712 -9.534 -14.104 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.501 -10.527 -14.949 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.141 -8.829 -14.555 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.883 -7.690 -15.317 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.311 -6.988 -15.768 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.508 -7.371 -17.027 1.00 0.00 H new ATOM 207 N GLY A 13 -2.077 -7.034 -18.878 1.00 0.00 N ATOM 208 CA GLY A 13 -0.969 -6.413 -19.657 1.00 0.00 C ATOM 209 C GLY A 13 0.320 -6.453 -18.834 1.00 0.00 C ATOM 210 O GLY A 13 1.179 -7.284 -19.047 1.00 0.00 O ATOM 0 H GLY A 13 -2.177 -6.695 -17.921 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.829 -6.946 -20.598 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.220 -5.383 -19.909 1.00 0.00 H new ATOM 214 N LYS A 14 0.461 -5.560 -17.892 1.00 0.00 N ATOM 215 CA LYS A 14 1.692 -5.548 -17.055 1.00 0.00 C ATOM 216 C LYS A 14 1.526 -4.585 -15.877 1.00 0.00 C ATOM 217 O LYS A 14 0.993 -4.939 -14.844 1.00 0.00 O ATOM 218 CB LYS A 14 2.806 -5.078 -17.993 1.00 0.00 C ATOM 219 CG LYS A 14 3.511 -6.293 -18.599 1.00 0.00 C ATOM 220 CD LYS A 14 5.007 -6.225 -18.286 1.00 0.00 C ATOM 221 CE LYS A 14 5.787 -7.001 -19.349 1.00 0.00 C ATOM 222 NZ LYS A 14 7.048 -7.418 -18.672 1.00 0.00 N ATOM 0 H LYS A 14 -0.224 -4.839 -17.667 1.00 0.00 H new ATOM 0 HA LYS A 14 1.911 -6.527 -16.627 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.390 -4.454 -18.784 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.522 -4.465 -17.446 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.086 -7.212 -18.195 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.355 -6.316 -19.678 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.338 -5.187 -18.263 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.202 -6.644 -17.299 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.223 -7.865 -19.701 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.993 -6.379 -20.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.638 -7.957 -19.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.567 -6.574 -18.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.820 -8.014 -17.851 1.00 0.00 H new ATOM 236 N LYS A 15 1.976 -3.371 -16.021 1.00 0.00 N ATOM 237 CA LYS A 15 1.843 -2.387 -14.909 1.00 0.00 C ATOM 238 C LYS A 15 1.395 -1.028 -15.455 1.00 0.00 C ATOM 239 O LYS A 15 1.963 -0.524 -16.403 1.00 0.00 O ATOM 240 CB LYS A 15 3.242 -2.286 -14.300 1.00 0.00 C ATOM 241 CG LYS A 15 3.502 -3.504 -13.412 1.00 0.00 C ATOM 242 CD LYS A 15 3.538 -3.069 -11.946 1.00 0.00 C ATOM 243 CE LYS A 15 2.383 -3.728 -11.188 1.00 0.00 C ATOM 244 NZ LYS A 15 2.770 -3.650 -9.752 1.00 0.00 N ATOM 0 H LYS A 15 2.431 -3.016 -16.862 1.00 0.00 H new ATOM 0 HA LYS A 15 1.099 -2.693 -14.173 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.991 -2.232 -15.090 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.330 -1.371 -13.715 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.721 -4.250 -13.562 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.447 -3.972 -13.687 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.490 -3.351 -11.496 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.461 -1.984 -11.876 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.443 -3.208 -11.372 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.243 -4.762 -11.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.026 -4.083 -9.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.665 -4.159 -9.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.890 -2.654 -9.478 1.00 0.00 H new ATOM 258 N PRO A 16 0.385 -0.480 -14.834 1.00 0.00 N ATOM 259 CA PRO A 16 -0.149 0.836 -15.263 1.00 0.00 C ATOM 260 C PRO A 16 0.812 1.961 -14.865 1.00 0.00 C ATOM 261 O PRO A 16 0.895 2.341 -13.714 1.00 0.00 O ATOM 262 CB PRO A 16 -1.467 0.952 -14.504 1.00 0.00 C ATOM 263 CG PRO A 16 -1.302 0.075 -13.303 1.00 0.00 C ATOM 264 CD PRO A 16 -0.348 -1.027 -13.687 1.00 0.00 C ATOM 0 HA PRO A 16 -0.276 0.915 -16.343 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.666 1.984 -14.215 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.306 0.626 -15.118 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -0.912 0.646 -12.460 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.262 -0.337 -12.992 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.324 -1.277 -12.866 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -0.880 -1.941 -13.952 1.00 0.00 H new ATOM 272 N ILE A 17 1.538 2.494 -15.809 1.00 0.00 N ATOM 273 CA ILE A 17 2.492 3.593 -15.485 1.00 0.00 C ATOM 274 C ILE A 17 1.757 4.935 -15.430 1.00 0.00 C ATOM 275 O ILE A 17 0.561 5.006 -15.630 1.00 0.00 O ATOM 276 CB ILE A 17 3.507 3.586 -16.624 1.00 0.00 C ATOM 277 CG1 ILE A 17 3.931 2.147 -16.925 1.00 0.00 C ATOM 278 CG2 ILE A 17 4.734 4.406 -16.220 1.00 0.00 C ATOM 279 CD1 ILE A 17 3.529 1.784 -18.356 1.00 0.00 C ATOM 0 H ILE A 17 1.512 2.216 -16.790 1.00 0.00 H new ATOM 0 HA ILE A 17 2.968 3.452 -14.514 1.00 0.00 H new ATOM 0 HB ILE A 17 3.055 4.023 -17.514 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.009 2.041 -16.801 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.460 1.463 -16.219 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.459 4.401 -17.034 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.433 5.432 -16.009 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.186 3.970 -15.329 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.831 0.759 -18.570 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.448 1.874 -18.464 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.021 2.461 -19.055 1.00 0.00 H new ATOM 291 N TYR A 18 2.463 5.999 -15.160 1.00 0.00 N ATOM 292 CA TYR A 18 1.803 7.333 -15.092 1.00 0.00 C ATOM 293 C TYR A 18 2.823 8.442 -15.368 1.00 0.00 C ATOM 294 O TYR A 18 3.106 9.263 -14.518 1.00 0.00 O ATOM 295 CB TYR A 18 1.268 7.440 -13.664 1.00 0.00 C ATOM 296 CG TYR A 18 -0.140 7.984 -13.692 1.00 0.00 C ATOM 297 CD1 TYR A 18 -1.061 7.497 -14.628 1.00 0.00 C ATOM 298 CD2 TYR A 18 -0.523 8.978 -12.784 1.00 0.00 C ATOM 299 CE1 TYR A 18 -2.366 8.002 -14.654 1.00 0.00 C ATOM 300 CE2 TYR A 18 -1.829 9.484 -12.811 1.00 0.00 C ATOM 301 CZ TYR A 18 -2.750 8.996 -13.745 1.00 0.00 C ATOM 302 OH TYR A 18 -4.037 9.494 -13.771 1.00 0.00 O ATOM 0 H TYR A 18 3.468 6.002 -14.984 1.00 0.00 H new ATOM 0 HA TYR A 18 1.010 7.439 -15.832 1.00 0.00 H new ATOM 0 HB2 TYR A 18 1.281 6.461 -13.185 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.910 8.093 -13.072 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.764 6.732 -15.330 1.00 0.00 H new ATOM 0 HD2 TYR A 18 0.188 9.355 -12.063 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.077 7.625 -15.375 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.125 10.251 -12.111 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.138 10.176 -13.074 1.00 0.00 H new ATOM 312 N LYS A 19 3.376 8.472 -16.550 1.00 0.00 N ATOM 313 CA LYS A 19 4.377 9.528 -16.878 1.00 0.00 C ATOM 314 C LYS A 19 4.335 9.851 -18.373 1.00 0.00 C ATOM 315 O LYS A 19 3.668 9.188 -19.142 1.00 0.00 O ATOM 316 CB LYS A 19 5.729 8.924 -16.496 1.00 0.00 C ATOM 317 CG LYS A 19 6.017 7.714 -17.389 1.00 0.00 C ATOM 318 CD LYS A 19 7.481 7.743 -17.831 1.00 0.00 C ATOM 319 CE LYS A 19 8.380 7.946 -16.609 1.00 0.00 C ATOM 320 NZ LYS A 19 9.156 6.680 -16.488 1.00 0.00 N ATOM 0 H LYS A 19 3.179 7.812 -17.302 1.00 0.00 H new ATOM 0 HA LYS A 19 4.183 10.460 -16.348 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.517 9.669 -16.609 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.722 8.623 -15.448 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.808 6.791 -16.848 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.363 7.728 -18.261 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.738 6.811 -18.334 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.639 8.547 -18.549 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.040 8.803 -16.743 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.790 8.135 -15.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.796 6.742 -15.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.501 5.883 -16.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.713 6.530 -17.354 1.00 0.00 H new ATOM 334 N LYS A 20 5.044 10.864 -18.791 1.00 0.00 N ATOM 335 CA LYS A 20 5.049 11.229 -20.235 1.00 0.00 C ATOM 336 C LYS A 20 5.830 12.530 -20.446 1.00 0.00 C ATOM 337 O LYS A 20 5.421 13.589 -20.012 1.00 0.00 O ATOM 338 CB LYS A 20 3.575 11.420 -20.604 1.00 0.00 C ATOM 339 CG LYS A 20 3.472 12.187 -21.924 1.00 0.00 C ATOM 340 CD LYS A 20 2.006 12.525 -22.205 1.00 0.00 C ATOM 341 CE LYS A 20 1.467 11.597 -23.296 1.00 0.00 C ATOM 342 NZ LYS A 20 0.538 12.443 -24.095 1.00 0.00 N ATOM 0 H LYS A 20 5.621 11.455 -18.193 1.00 0.00 H new ATOM 0 HA LYS A 20 5.526 10.467 -20.852 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.084 10.451 -20.695 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.059 11.965 -19.814 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.064 13.101 -21.873 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.881 11.588 -22.738 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.416 12.415 -21.295 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.916 13.565 -22.520 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.274 11.204 -23.914 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.949 10.740 -22.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.127 11.876 -24.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.223 12.797 -23.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.060 13.247 -24.498 1.00 0.00 H new ATOM 663 N LEU B 12 0.407 -10.477 -13.689 1.00 0.00 N ATOM 664 CA LEU B 12 0.355 -9.244 -14.527 1.00 0.00 C ATOM 665 C LEU B 12 -0.383 -8.128 -13.783 1.00 0.00 C ATOM 666 O LEU B 12 -0.664 -8.234 -12.606 1.00 0.00 O ATOM 667 CB LEU B 12 -0.414 -9.652 -15.784 1.00 0.00 C ATOM 668 CG LEU B 12 0.555 -10.258 -16.801 1.00 0.00 C ATOM 669 CD1 LEU B 12 -0.194 -10.565 -18.099 1.00 0.00 C ATOM 670 CD2 LEU B 12 1.680 -9.261 -17.088 1.00 0.00 C ATOM 0 HA LEU B 12 1.349 -8.863 -14.763 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -1.190 -10.374 -15.530 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -0.914 -8.785 -16.215 1.00 0.00 H new ATOM 0 HG LEU B 12 0.977 -11.179 -16.397 1.00 0.00 H new ATOM 0 HD11 LEU B 12 0.496 -10.997 -18.824 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -0.998 -11.273 -17.897 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -0.615 -9.644 -18.503 1.00 0.00 H new ATOM 0 HD21 LEU B 12 2.371 -9.691 -17.813 1.00 0.00 H new ATOM 0 HD22 LEU B 12 1.257 -8.341 -17.492 1.00 0.00 H new ATOM 0 HD23 LEU B 12 2.214 -9.039 -16.164 1.00 0.00 H new ATOM 682 N GLY B 13 -0.699 -7.060 -14.461 1.00 0.00 N ATOM 683 CA GLY B 13 -1.419 -5.939 -13.793 1.00 0.00 C ATOM 684 C GLY B 13 -2.624 -5.527 -14.639 1.00 0.00 C ATOM 685 O GLY B 13 -3.750 -5.884 -14.350 1.00 0.00 O ATOM 0 H GLY B 13 -0.490 -6.915 -15.449 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -1.747 -6.245 -12.799 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -0.748 -5.090 -13.660 1.00 0.00 H new ATOM 689 N LYS B 14 -2.399 -4.781 -15.686 1.00 0.00 N ATOM 690 CA LYS B 14 -3.532 -4.349 -16.551 1.00 0.00 C ATOM 691 C LYS B 14 -3.005 -3.698 -17.833 1.00 0.00 C ATOM 692 O LYS B 14 -2.700 -4.366 -18.800 1.00 0.00 O ATOM 693 CB LYS B 14 -4.316 -3.342 -15.707 1.00 0.00 C ATOM 694 CG LYS B 14 -5.453 -4.061 -14.979 1.00 0.00 C ATOM 695 CD LYS B 14 -6.786 -3.403 -15.338 1.00 0.00 C ATOM 696 CE LYS B 14 -7.794 -3.640 -14.210 1.00 0.00 C ATOM 697 NZ LYS B 14 -9.129 -3.563 -14.866 1.00 0.00 N ATOM 0 H LYS B 14 -1.479 -4.452 -15.979 1.00 0.00 H new ATOM 0 HA LYS B 14 -4.157 -5.186 -16.862 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -3.654 -2.863 -14.986 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -4.718 -2.554 -16.343 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -5.469 -5.115 -15.258 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -5.293 -4.019 -13.902 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -6.645 -2.334 -15.495 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -7.167 -3.815 -16.273 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -7.640 -4.612 -13.740 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -7.695 -2.888 -13.427 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -9.874 -3.716 -14.156 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -9.250 -2.625 -15.298 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -9.197 -4.295 -15.602 1.00 0.00 H new ATOM 711 N LYS B 15 -2.894 -2.400 -17.848 1.00 0.00 N ATOM 712 CA LYS B 15 -2.387 -1.709 -19.069 1.00 0.00 C ATOM 713 C LYS B 15 -1.391 -0.611 -18.679 1.00 0.00 C ATOM 714 O LYS B 15 -1.665 0.197 -17.815 1.00 0.00 O ATOM 715 CB LYS B 15 -3.627 -1.098 -19.723 1.00 0.00 C ATOM 716 CG LYS B 15 -4.403 -2.189 -20.463 1.00 0.00 C ATOM 717 CD LYS B 15 -4.290 -1.961 -21.972 1.00 0.00 C ATOM 718 CE LYS B 15 -3.545 -3.134 -22.612 1.00 0.00 C ATOM 719 NZ LYS B 15 -3.902 -3.074 -24.056 1.00 0.00 N ATOM 0 H LYS B 15 -3.132 -1.786 -17.069 1.00 0.00 H new ATOM 0 HA LYS B 15 -1.865 -2.389 -19.742 1.00 0.00 H new ATOM 0 HB2 LYS B 15 -4.261 -0.636 -18.966 1.00 0.00 H new ATOM 0 HB3 LYS B 15 -3.334 -0.310 -20.417 1.00 0.00 H new ATOM 0 HG2 LYS B 15 -4.009 -3.171 -20.202 1.00 0.00 H new ATOM 0 HG3 LYS B 15 -5.450 -2.175 -20.160 1.00 0.00 H new ATOM 0 HD2 LYS B 15 -5.283 -1.864 -22.411 1.00 0.00 H new ATOM 0 HD3 LYS B 15 -3.761 -1.029 -22.171 1.00 0.00 H new ATOM 0 HE2 LYS B 15 -2.468 -3.044 -22.467 1.00 0.00 H new ATOM 0 HE3 LYS B 15 -3.848 -4.083 -22.169 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 -3.428 -3.849 -24.563 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 -4.932 -3.169 -24.163 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 -3.595 -2.162 -24.452 1.00 0.00 H new ATOM 733 N PRO B 16 -0.261 -0.622 -19.334 1.00 0.00 N ATOM 734 CA PRO B 16 0.792 0.384 -19.053 1.00 0.00 C ATOM 735 C PRO B 16 0.387 1.753 -19.610 1.00 0.00 C ATOM 736 O PRO B 16 0.442 1.989 -20.801 1.00 0.00 O ATOM 737 CB PRO B 16 2.014 -0.162 -19.786 1.00 0.00 C ATOM 738 CG PRO B 16 1.460 -1.025 -20.874 1.00 0.00 C ATOM 739 CD PRO B 16 0.140 -1.563 -20.386 1.00 0.00 C ATOM 0 HA PRO B 16 0.971 0.531 -17.988 1.00 0.00 H new ATOM 0 HB2 PRO B 16 2.623 0.645 -20.194 1.00 0.00 H new ATOM 0 HB3 PRO B 16 2.653 -0.735 -19.115 1.00 0.00 H new ATOM 0 HG2 PRO B 16 1.326 -0.450 -21.791 1.00 0.00 H new ATOM 0 HG3 PRO B 16 2.146 -1.840 -21.106 1.00 0.00 H new ATOM 0 HD2 PRO B 16 -0.596 -1.602 -21.189 1.00 0.00 H new ATOM 0 HD3 PRO B 16 0.241 -2.576 -19.997 1.00 0.00 H new ATOM 747 N ILE B 17 -0.018 2.653 -18.757 1.00 0.00 N ATOM 748 CA ILE B 17 -0.426 4.005 -19.238 1.00 0.00 C ATOM 749 C ILE B 17 0.808 4.891 -19.436 1.00 0.00 C ATOM 750 O ILE B 17 1.926 4.472 -19.214 1.00 0.00 O ATOM 751 CB ILE B 17 -1.316 4.567 -18.135 1.00 0.00 C ATOM 752 CG1 ILE B 17 -2.303 3.492 -17.673 1.00 0.00 C ATOM 753 CG2 ILE B 17 -2.091 5.773 -18.667 1.00 0.00 C ATOM 754 CD1 ILE B 17 -2.052 3.168 -16.198 1.00 0.00 C ATOM 0 H ILE B 17 -0.084 2.512 -17.749 1.00 0.00 H new ATOM 0 HA ILE B 17 -0.944 3.962 -20.196 1.00 0.00 H new ATOM 0 HB ILE B 17 -0.695 4.875 -17.294 1.00 0.00 H new ATOM 0 HG12 ILE B 17 -3.327 3.840 -17.811 1.00 0.00 H new ATOM 0 HG13 ILE B 17 -2.188 2.593 -18.278 1.00 0.00 H new ATOM 0 HG21 ILE B 17 -2.727 6.174 -17.878 1.00 0.00 H new ATOM 0 HG22 ILE B 17 -1.390 6.541 -18.993 1.00 0.00 H new ATOM 0 HG23 ILE B 17 -2.710 5.465 -19.510 1.00 0.00 H new ATOM 0 HD11 ILE B 17 -2.755 2.403 -15.869 1.00 0.00 H new ATOM 0 HD12 ILE B 17 -1.033 2.802 -16.074 1.00 0.00 H new ATOM 0 HD13 ILE B 17 -2.190 4.068 -15.599 1.00 0.00 H new ATOM 766 N TYR B 18 0.612 6.112 -19.851 1.00 0.00 N ATOM 767 CA TYR B 18 1.773 7.024 -20.062 1.00 0.00 C ATOM 768 C TYR B 18 1.327 8.484 -19.951 1.00 0.00 C ATOM 769 O TYR B 18 1.395 9.237 -20.902 1.00 0.00 O ATOM 770 CB TYR B 18 2.264 6.719 -21.478 1.00 0.00 C ATOM 771 CG TYR B 18 3.770 6.615 -21.478 1.00 0.00 C ATOM 772 CD1 TYR B 18 4.423 5.900 -20.466 1.00 0.00 C ATOM 773 CD2 TYR B 18 4.515 7.234 -22.489 1.00 0.00 C ATOM 774 CE1 TYR B 18 5.819 5.804 -20.466 1.00 0.00 C ATOM 775 CE2 TYR B 18 5.911 7.137 -22.489 1.00 0.00 C ATOM 776 CZ TYR B 18 6.563 6.422 -21.478 1.00 0.00 C ATOM 777 OH TYR B 18 7.940 6.328 -21.477 1.00 0.00 O ATOM 0 H TYR B 18 -0.301 6.518 -20.053 1.00 0.00 H new ATOM 0 HA TYR B 18 2.556 6.875 -19.318 1.00 0.00 H new ATOM 0 HB2 TYR B 18 1.825 5.787 -21.834 1.00 0.00 H new ATOM 0 HB3 TYR B 18 1.943 7.504 -22.162 1.00 0.00 H new ATOM 0 HD1 TYR B 18 3.849 5.423 -19.686 1.00 0.00 H new ATOM 0 HD2 TYR B 18 4.012 7.786 -23.269 1.00 0.00 H new ATOM 0 HE1 TYR B 18 6.322 5.253 -19.685 1.00 0.00 H new ATOM 0 HE2 TYR B 18 6.485 7.614 -23.269 1.00 0.00 H new ATOM 0 HH TYR B 18 8.301 6.812 -22.249 1.00 0.00 H new ATOM 787 N LYS B 19 0.871 8.889 -18.797 1.00 0.00 N ATOM 788 CA LYS B 19 0.421 10.299 -18.627 1.00 0.00 C ATOM 789 C LYS B 19 0.636 10.752 -17.180 1.00 0.00 C ATOM 790 O LYS B 19 0.980 9.968 -16.319 1.00 0.00 O ATOM 791 CB LYS B 19 -1.070 10.284 -18.968 1.00 0.00 C ATOM 792 CG LYS B 19 -1.818 9.428 -17.944 1.00 0.00 C ATOM 793 CD LYS B 19 -3.120 10.129 -17.548 1.00 0.00 C ATOM 794 CE LYS B 19 -3.882 10.544 -18.810 1.00 0.00 C ATOM 795 NZ LYS B 19 -5.123 9.721 -18.797 1.00 0.00 N ATOM 0 H LYS B 19 0.791 8.304 -17.965 1.00 0.00 H new ATOM 0 HA LYS B 19 0.977 10.989 -19.262 1.00 0.00 H new ATOM 0 HB2 LYS B 19 -1.465 11.300 -18.966 1.00 0.00 H new ATOM 0 HB3 LYS B 19 -1.221 9.885 -19.971 1.00 0.00 H new ATOM 0 HG2 LYS B 19 -2.034 8.446 -18.364 1.00 0.00 H new ATOM 0 HG3 LYS B 19 -1.196 9.268 -17.063 1.00 0.00 H new ATOM 0 HD2 LYS B 19 -3.734 9.463 -16.942 1.00 0.00 H new ATOM 0 HD3 LYS B 19 -2.902 11.005 -16.937 1.00 0.00 H new ATOM 0 HE2 LYS B 19 -4.114 11.609 -18.799 1.00 0.00 H new ATOM 0 HE3 LYS B 19 -3.292 10.356 -19.707 1.00 0.00 H new ATOM 0 HZ1 LYS B 19 -5.699 9.949 -19.632 1.00 0.00 H new ATOM 0 HZ2 LYS B 19 -4.871 8.712 -18.815 1.00 0.00 H new ATOM 0 HZ3 LYS B 19 -5.667 9.927 -17.935 1.00 0.00 H new ATOM 809 N LYS B 20 0.434 12.013 -16.908 1.00 0.00 N ATOM 810 CA LYS B 20 0.625 12.518 -15.520 1.00 0.00 C ATOM 811 C LYS B 20 0.474 14.042 -15.488 1.00 0.00 C ATOM 812 O LYS B 20 1.282 14.767 -16.035 1.00 0.00 O ATOM 813 CB LYS B 20 2.049 12.110 -15.136 1.00 0.00 C ATOM 814 CG LYS B 20 2.504 12.914 -13.917 1.00 0.00 C ATOM 815 CD LYS B 20 3.982 12.631 -13.639 1.00 0.00 C ATOM 816 CE LYS B 20 4.106 11.702 -12.430 1.00 0.00 C ATOM 817 NZ LYS B 20 5.327 12.164 -11.715 1.00 0.00 N ATOM 0 H LYS B 20 0.145 12.715 -17.589 1.00 0.00 H new ATOM 0 HA LYS B 20 -0.112 12.110 -14.828 1.00 0.00 H new ATOM 0 HB2 LYS B 20 2.085 11.043 -14.914 1.00 0.00 H new ATOM 0 HB3 LYS B 20 2.726 12.285 -15.972 1.00 0.00 H new ATOM 0 HG2 LYS B 20 2.354 13.979 -14.094 1.00 0.00 H new ATOM 0 HG3 LYS B 20 1.902 12.648 -13.048 1.00 0.00 H new ATOM 0 HD2 LYS B 20 4.446 12.172 -14.512 1.00 0.00 H new ATOM 0 HD3 LYS B 20 4.512 13.564 -13.450 1.00 0.00 H new ATOM 0 HE2 LYS B 20 3.226 11.766 -11.790 1.00 0.00 H new ATOM 0 HE3 LYS B 20 4.200 10.661 -12.740 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 5.480 11.574 -10.872 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 6.150 12.085 -12.346 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 5.206 13.156 -11.427 1.00 0.00 H new