USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=4 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+ -169:sc= -0.0109 (180deg=-0.131) 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+ -170:sc=-0.00938 (180deg=-0.125) USER MOD Single : B 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 188 N LEU A 12 -3.788 -10.429 -19.740 1.00 0.00 N ATOM 189 CA LEU A 12 -3.685 -9.044 -19.196 1.00 0.00 C ATOM 190 C LEU A 12 -2.492 -8.318 -19.823 1.00 0.00 C ATOM 191 O LEU A 12 -1.792 -8.858 -20.657 1.00 0.00 O ATOM 192 CB LEU A 12 -3.474 -9.224 -17.693 1.00 0.00 C ATOM 193 CG LEU A 12 -4.830 -9.373 -17.000 1.00 0.00 C ATOM 194 CD1 LEU A 12 -5.527 -10.637 -17.508 1.00 0.00 C ATOM 195 CD2 LEU A 12 -4.620 -9.480 -15.489 1.00 0.00 C ATOM 0 HA LEU A 12 -4.570 -8.447 -19.414 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.859 -10.104 -17.504 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.938 -8.367 -17.285 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.449 -8.503 -17.221 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.493 -10.743 -17.014 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.676 -10.562 -18.585 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.909 -11.507 -17.287 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.585 -9.586 -14.994 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.001 -10.350 -15.268 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.123 -8.580 -15.126 1.00 0.00 H new ATOM 207 N GLY A 13 -2.254 -7.097 -19.427 1.00 0.00 N ATOM 208 CA GLY A 13 -1.106 -6.339 -20.001 1.00 0.00 C ATOM 209 C GLY A 13 0.135 -6.556 -19.132 1.00 0.00 C ATOM 210 O GLY A 13 0.889 -7.486 -19.332 1.00 0.00 O ATOM 0 H GLY A 13 -2.804 -6.592 -18.732 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.911 -6.671 -21.021 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.346 -5.277 -20.051 1.00 0.00 H new ATOM 214 N LYS A 14 0.351 -5.705 -18.166 1.00 0.00 N ATOM 215 CA LYS A 14 1.540 -5.863 -17.285 1.00 0.00 C ATOM 216 C LYS A 14 1.450 -4.906 -16.094 1.00 0.00 C ATOM 217 O LYS A 14 0.836 -5.206 -15.090 1.00 0.00 O ATOM 218 CB LYS A 14 2.740 -5.524 -18.171 1.00 0.00 C ATOM 219 CG LYS A 14 3.309 -6.809 -18.776 1.00 0.00 C ATOM 220 CD LYS A 14 4.819 -6.861 -18.539 1.00 0.00 C ATOM 221 CE LYS A 14 5.491 -7.618 -19.686 1.00 0.00 C ATOM 222 NZ LYS A 14 5.847 -8.946 -19.111 1.00 0.00 N ATOM 0 H LYS A 14 -0.246 -4.907 -17.950 1.00 0.00 H new ATOM 0 HA LYS A 14 1.617 -6.868 -16.871 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.438 -4.839 -18.964 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.506 -5.016 -17.585 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.830 -7.678 -18.326 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.097 -6.845 -19.844 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.222 -5.850 -18.471 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.032 -7.354 -17.590 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.819 -7.723 -20.537 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.376 -7.091 -20.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.313 -9.525 -19.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.493 -8.814 -18.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.984 -9.427 -18.787 1.00 0.00 H new ATOM 236 N LYS A 15 2.058 -3.756 -16.195 1.00 0.00 N ATOM 237 CA LYS A 15 2.005 -2.783 -15.067 1.00 0.00 C ATOM 238 C LYS A 15 1.499 -1.425 -15.564 1.00 0.00 C ATOM 239 O LYS A 15 2.038 -0.867 -16.499 1.00 0.00 O ATOM 240 CB LYS A 15 3.449 -2.669 -14.577 1.00 0.00 C ATOM 241 CG LYS A 15 3.911 -4.019 -14.027 1.00 0.00 C ATOM 242 CD LYS A 15 4.769 -3.797 -12.779 1.00 0.00 C ATOM 243 CE LYS A 15 5.691 -5.002 -12.572 1.00 0.00 C ATOM 244 NZ LYS A 15 6.288 -4.800 -11.222 1.00 0.00 N ATOM 0 H LYS A 15 2.589 -3.448 -17.010 1.00 0.00 H new ATOM 0 HA LYS A 15 1.329 -3.104 -14.275 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.098 -2.357 -15.395 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.522 -1.905 -13.803 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.048 -4.638 -13.782 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.484 -4.555 -14.784 1.00 0.00 H new ATOM 0 HD2 LYS A 15 5.360 -2.888 -12.888 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.131 -3.659 -11.906 1.00 0.00 H new ATOM 0 HE2 LYS A 15 5.135 -5.938 -12.622 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.461 -5.047 -13.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.933 -5.587 -11.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 6.816 -3.904 -11.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 5.531 -4.768 -10.509 1.00 0.00 H new ATOM 258 N PRO A 16 0.473 -0.938 -14.917 1.00 0.00 N ATOM 259 CA PRO A 16 -0.117 0.369 -15.299 1.00 0.00 C ATOM 260 C PRO A 16 0.805 1.516 -14.875 1.00 0.00 C ATOM 261 O PRO A 16 0.897 1.856 -13.713 1.00 0.00 O ATOM 262 CB PRO A 16 -1.428 0.411 -14.521 1.00 0.00 C ATOM 263 CG PRO A 16 -1.215 -0.496 -13.352 1.00 0.00 C ATOM 264 CD PRO A 16 -0.228 -1.550 -13.783 1.00 0.00 C ATOM 0 HA PRO A 16 -0.261 0.476 -16.374 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.662 1.425 -14.196 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.262 0.073 -15.136 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -0.834 0.062 -12.496 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.155 -0.952 -13.042 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.461 -1.804 -12.978 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -0.731 -2.472 -14.075 1.00 0.00 H new ATOM 272 N ILE A 17 1.490 2.115 -15.812 1.00 0.00 N ATOM 273 CA ILE A 17 2.405 3.240 -15.461 1.00 0.00 C ATOM 274 C ILE A 17 1.656 4.573 -15.536 1.00 0.00 C ATOM 275 O ILE A 17 0.471 4.616 -15.800 1.00 0.00 O ATOM 276 CB ILE A 17 3.518 3.194 -16.506 1.00 0.00 C ATOM 277 CG1 ILE A 17 3.943 1.743 -16.745 1.00 0.00 C ATOM 278 CG2 ILE A 17 4.719 3.999 -16.008 1.00 0.00 C ATOM 279 CD1 ILE A 17 3.347 1.249 -18.065 1.00 0.00 C ATOM 0 H ILE A 17 1.456 1.875 -16.803 1.00 0.00 H new ATOM 0 HA ILE A 17 2.796 3.149 -14.448 1.00 0.00 H new ATOM 0 HB ILE A 17 3.152 3.622 -17.439 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.030 1.671 -16.775 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.604 1.113 -15.922 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.513 3.966 -16.754 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.420 5.034 -15.842 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.081 3.571 -15.073 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.649 0.216 -18.236 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.260 1.306 -18.017 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.707 1.873 -18.883 1.00 0.00 H new ATOM 291 N TYR A 18 2.335 5.662 -15.304 1.00 0.00 N ATOM 292 CA TYR A 18 1.660 6.990 -15.362 1.00 0.00 C ATOM 293 C TYR A 18 2.703 8.110 -15.423 1.00 0.00 C ATOM 294 O TYR A 18 3.052 8.701 -14.422 1.00 0.00 O ATOM 295 CB TYR A 18 0.852 7.081 -14.068 1.00 0.00 C ATOM 296 CG TYR A 18 -0.424 7.845 -14.323 1.00 0.00 C ATOM 297 CD1 TYR A 18 -1.339 7.384 -15.278 1.00 0.00 C ATOM 298 CD2 TYR A 18 -0.694 9.018 -13.606 1.00 0.00 C ATOM 299 CE1 TYR A 18 -2.522 8.093 -15.515 1.00 0.00 C ATOM 300 CE2 TYR A 18 -1.876 9.727 -13.843 1.00 0.00 C ATOM 301 CZ TYR A 18 -2.790 9.265 -14.798 1.00 0.00 C ATOM 302 OH TYR A 18 -3.957 9.965 -15.031 1.00 0.00 O ATOM 0 H TYR A 18 3.329 5.690 -15.077 1.00 0.00 H new ATOM 0 HA TYR A 18 1.029 7.094 -16.244 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.622 6.081 -13.699 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.438 7.579 -13.295 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.131 6.480 -15.832 1.00 0.00 H new ATOM 0 HD2 TYR A 18 0.011 9.375 -12.870 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.228 7.736 -16.251 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.084 10.631 -13.289 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.988 10.753 -14.449 1.00 0.00 H new ATOM 312 N LYS A 19 3.201 8.406 -16.593 1.00 0.00 N ATOM 313 CA LYS A 19 4.221 9.487 -16.717 1.00 0.00 C ATOM 314 C LYS A 19 4.107 10.169 -18.084 1.00 0.00 C ATOM 315 O LYS A 19 3.542 9.626 -19.013 1.00 0.00 O ATOM 316 CB LYS A 19 5.568 8.778 -16.582 1.00 0.00 C ATOM 317 CG LYS A 19 6.630 9.781 -16.127 1.00 0.00 C ATOM 318 CD LYS A 19 6.290 10.281 -14.721 1.00 0.00 C ATOM 319 CE LYS A 19 6.400 11.807 -14.681 1.00 0.00 C ATOM 320 NZ LYS A 19 6.845 12.124 -13.296 1.00 0.00 N ATOM 0 H LYS A 19 2.946 7.947 -17.467 1.00 0.00 H new ATOM 0 HA LYS A 19 4.092 10.264 -15.964 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.491 7.962 -15.863 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.855 8.336 -17.536 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.614 9.312 -16.130 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.675 10.620 -16.822 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.281 9.971 -14.447 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.968 9.838 -13.992 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.115 12.171 -15.419 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.443 12.278 -14.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.765 13.148 -13.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.246 11.616 -12.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.835 11.830 -13.174 1.00 0.00 H new ATOM 334 N LYS A 20 4.640 11.352 -18.213 1.00 0.00 N ATOM 335 CA LYS A 20 4.566 12.069 -19.517 1.00 0.00 C ATOM 336 C LYS A 20 5.048 13.514 -19.355 1.00 0.00 C ATOM 337 O LYS A 20 4.721 14.183 -18.395 1.00 0.00 O ATOM 338 CB LYS A 20 3.087 12.039 -19.908 1.00 0.00 C ATOM 339 CG LYS A 20 2.925 11.297 -21.236 1.00 0.00 C ATOM 340 CD LYS A 20 2.591 12.300 -22.343 1.00 0.00 C ATOM 341 CE LYS A 20 3.656 12.223 -23.441 1.00 0.00 C ATOM 342 NZ LYS A 20 3.755 13.608 -23.978 1.00 0.00 N ATOM 0 H LYS A 20 5.125 11.855 -17.470 1.00 0.00 H new ATOM 0 HA LYS A 20 5.196 11.606 -20.276 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.504 11.546 -19.130 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.703 13.055 -19.998 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.843 10.762 -21.480 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.134 10.552 -21.154 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.607 12.083 -22.760 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.548 13.309 -21.933 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.612 11.885 -23.041 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.369 11.517 -24.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.466 13.636 -24.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.832 13.900 -24.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.036 14.257 -23.215 1.00 0.00 H new ATOM 663 N LEU B 12 -0.566 -10.728 -13.148 1.00 0.00 N ATOM 664 CA LEU B 12 -0.087 -9.508 -13.858 1.00 0.00 C ATOM 665 C LEU B 12 -0.843 -8.273 -13.356 1.00 0.00 C ATOM 666 O LEU B 12 -1.682 -8.361 -12.482 1.00 0.00 O ATOM 667 CB LEU B 12 -0.395 -9.762 -15.334 1.00 0.00 C ATOM 668 CG LEU B 12 0.751 -10.553 -15.965 1.00 0.00 C ATOM 669 CD1 LEU B 12 0.860 -11.922 -15.290 1.00 0.00 C ATOM 670 CD2 LEU B 12 0.475 -10.744 -17.459 1.00 0.00 C ATOM 0 HA LEU B 12 0.974 -9.321 -13.689 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -1.329 -10.315 -15.432 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -0.529 -8.815 -15.857 1.00 0.00 H new ATOM 0 HG LEU B 12 1.685 -10.007 -15.832 1.00 0.00 H new ATOM 0 HD11 LEU B 12 1.677 -12.486 -15.740 1.00 0.00 H new ATOM 0 HD12 LEU B 12 1.054 -11.789 -14.226 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -0.074 -12.468 -15.423 1.00 0.00 H new ATOM 0 HD21 LEU B 12 1.291 -11.308 -17.911 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -0.459 -11.290 -17.589 1.00 0.00 H new ATOM 0 HD23 LEU B 12 0.396 -9.770 -17.942 1.00 0.00 H new ATOM 682 N GLY B 13 -0.552 -7.124 -13.903 1.00 0.00 N ATOM 683 CA GLY B 13 -1.254 -5.888 -13.458 1.00 0.00 C ATOM 684 C GLY B 13 -2.492 -5.662 -14.326 1.00 0.00 C ATOM 685 O GLY B 13 -3.564 -6.153 -14.034 1.00 0.00 O ATOM 0 H GLY B 13 0.141 -6.989 -14.639 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -1.543 -5.979 -12.411 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -0.585 -5.031 -13.531 1.00 0.00 H new ATOM 689 N LYS B 14 -2.353 -4.924 -15.393 1.00 0.00 N ATOM 690 CA LYS B 14 -3.522 -4.669 -16.281 1.00 0.00 C ATOM 691 C LYS B 14 -3.066 -3.991 -17.576 1.00 0.00 C ATOM 692 O LYS B 14 -2.665 -4.644 -18.520 1.00 0.00 O ATOM 693 CB LYS B 14 -4.440 -3.748 -15.475 1.00 0.00 C ATOM 694 CG LYS B 14 -5.483 -4.587 -14.735 1.00 0.00 C ATOM 695 CD LYS B 14 -6.879 -4.022 -15.004 1.00 0.00 C ATOM 696 CE LYS B 14 -7.778 -4.279 -13.793 1.00 0.00 C ATOM 697 NZ LYS B 14 -8.678 -5.389 -14.211 1.00 0.00 N ATOM 0 H LYS B 14 -1.480 -4.487 -15.688 1.00 0.00 H new ATOM 0 HA LYS B 14 -4.030 -5.588 -16.573 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -3.855 -3.166 -14.763 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -4.933 -3.038 -16.138 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -5.430 -5.625 -15.064 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -5.277 -4.581 -13.665 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -6.817 -2.952 -15.203 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -7.306 -4.488 -15.892 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -7.191 -4.555 -12.917 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -8.347 -3.388 -13.527 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -9.326 -5.623 -13.432 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -9.229 -5.095 -15.043 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -8.109 -6.226 -14.451 1.00 0.00 H new ATOM 711 N LYS B 15 -3.127 -2.691 -17.631 1.00 0.00 N ATOM 712 CA LYS B 15 -2.697 -1.976 -18.868 1.00 0.00 C ATOM 713 C LYS B 15 -1.649 -0.912 -18.525 1.00 0.00 C ATOM 714 O LYS B 15 -1.877 -0.069 -17.680 1.00 0.00 O ATOM 715 CB LYS B 15 -3.970 -1.321 -19.407 1.00 0.00 C ATOM 716 CG LYS B 15 -4.974 -2.405 -19.801 1.00 0.00 C ATOM 717 CD LYS B 15 -5.691 -1.992 -21.089 1.00 0.00 C ATOM 718 CE LYS B 15 -7.041 -2.708 -21.175 1.00 0.00 C ATOM 719 NZ LYS B 15 -7.534 -2.436 -22.553 1.00 0.00 N ATOM 0 H LYS B 15 -3.456 -2.091 -16.874 1.00 0.00 H new ATOM 0 HA LYS B 15 -2.242 -2.646 -19.598 1.00 0.00 H new ATOM 0 HB2 LYS B 15 -4.403 -0.667 -18.651 1.00 0.00 H new ATOM 0 HB3 LYS B 15 -3.734 -0.698 -20.270 1.00 0.00 H new ATOM 0 HG2 LYS B 15 -4.461 -3.356 -19.947 1.00 0.00 H new ATOM 0 HG3 LYS B 15 -5.698 -2.553 -19.000 1.00 0.00 H new ATOM 0 HD2 LYS B 15 -5.839 -0.912 -21.105 1.00 0.00 H new ATOM 0 HD3 LYS B 15 -5.079 -2.243 -21.955 1.00 0.00 H new ATOM 0 HE2 LYS B 15 -6.932 -3.778 -20.999 1.00 0.00 H new ATOM 0 HE3 LYS B 15 -7.736 -2.331 -20.425 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 -8.457 -2.895 -22.688 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 -7.634 -1.410 -22.690 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 -6.855 -2.813 -23.245 1.00 0.00 H new ATOM 733 N PRO B 16 -0.532 -0.987 -19.198 1.00 0.00 N ATOM 734 CA PRO B 16 0.566 -0.017 -18.962 1.00 0.00 C ATOM 735 C PRO B 16 0.206 1.352 -19.546 1.00 0.00 C ATOM 736 O PRO B 16 0.235 1.555 -20.744 1.00 0.00 O ATOM 737 CB PRO B 16 1.750 -0.630 -19.704 1.00 0.00 C ATOM 738 CG PRO B 16 1.140 -1.495 -20.760 1.00 0.00 C ATOM 739 CD PRO B 16 -0.188 -1.972 -20.230 1.00 0.00 C ATOM 0 HA PRO B 16 0.771 0.149 -17.904 1.00 0.00 H new ATOM 0 HB2 PRO B 16 2.383 0.141 -20.143 1.00 0.00 H new ATOM 0 HB3 PRO B 16 2.378 -1.213 -19.031 1.00 0.00 H new ATOM 0 HG2 PRO B 16 1.007 -0.936 -21.686 1.00 0.00 H new ATOM 0 HG3 PRO B 16 1.790 -2.340 -20.988 1.00 0.00 H new ATOM 0 HD2 PRO B 16 -0.942 -2.007 -21.016 1.00 0.00 H new ATOM 0 HD3 PRO B 16 -0.114 -2.977 -19.814 1.00 0.00 H new ATOM 747 N ILE B 17 -0.135 2.294 -18.709 1.00 0.00 N ATOM 748 CA ILE B 17 -0.496 3.648 -19.216 1.00 0.00 C ATOM 749 C ILE B 17 0.750 4.536 -19.284 1.00 0.00 C ATOM 750 O ILE B 17 1.847 4.104 -18.994 1.00 0.00 O ATOM 751 CB ILE B 17 -1.495 4.205 -18.205 1.00 0.00 C ATOM 752 CG1 ILE B 17 -2.488 3.111 -17.803 1.00 0.00 C ATOM 753 CG2 ILE B 17 -2.256 5.375 -18.829 1.00 0.00 C ATOM 754 CD1 ILE B 17 -2.123 2.575 -16.417 1.00 0.00 C ATOM 0 H ILE B 17 -0.179 2.184 -17.696 1.00 0.00 H new ATOM 0 HA ILE B 17 -0.917 3.610 -20.221 1.00 0.00 H new ATOM 0 HB ILE B 17 -0.957 4.549 -17.321 1.00 0.00 H new ATOM 0 HG12 ILE B 17 -3.502 3.511 -17.795 1.00 0.00 H new ATOM 0 HG13 ILE B 17 -2.470 2.302 -18.534 1.00 0.00 H new ATOM 0 HG21 ILE B 17 -2.969 5.772 -18.106 1.00 0.00 H new ATOM 0 HG22 ILE B 17 -1.552 6.158 -19.112 1.00 0.00 H new ATOM 0 HG23 ILE B 17 -2.790 5.031 -19.714 1.00 0.00 H new ATOM 0 HD11 ILE B 17 -2.830 1.796 -16.130 1.00 0.00 H new ATOM 0 HD12 ILE B 17 -1.115 2.160 -16.441 1.00 0.00 H new ATOM 0 HD13 ILE B 17 -2.163 3.387 -15.691 1.00 0.00 H new ATOM 766 N TYR B 18 0.589 5.774 -19.664 1.00 0.00 N ATOM 767 CA TYR B 18 1.765 6.687 -19.749 1.00 0.00 C ATOM 768 C TYR B 18 1.297 8.141 -19.852 1.00 0.00 C ATOM 769 O TYR B 18 1.203 8.699 -20.927 1.00 0.00 O ATOM 770 CB TYR B 18 2.499 6.269 -21.023 1.00 0.00 C ATOM 771 CG TYR B 18 3.986 6.446 -20.828 1.00 0.00 C ATOM 772 CD1 TYR B 18 4.644 5.759 -19.800 1.00 0.00 C ATOM 773 CD2 TYR B 18 4.706 7.297 -21.674 1.00 0.00 C ATOM 774 CE1 TYR B 18 6.023 5.924 -19.619 1.00 0.00 C ATOM 775 CE2 TYR B 18 6.085 7.461 -21.493 1.00 0.00 C ATOM 776 CZ TYR B 18 6.743 6.775 -20.466 1.00 0.00 C ATOM 777 OH TYR B 18 8.102 6.936 -20.286 1.00 0.00 O ATOM 0 H TYR B 18 -0.305 6.193 -19.919 1.00 0.00 H new ATOM 0 HA TYR B 18 2.405 6.620 -18.869 1.00 0.00 H new ATOM 0 HB2 TYR B 18 2.274 5.229 -21.261 1.00 0.00 H new ATOM 0 HB3 TYR B 18 2.158 6.870 -21.866 1.00 0.00 H new ATOM 0 HD1 TYR B 18 4.088 5.102 -19.147 1.00 0.00 H new ATOM 0 HD2 TYR B 18 4.198 7.827 -22.466 1.00 0.00 H new ATOM 0 HE1 TYR B 18 6.531 5.395 -18.826 1.00 0.00 H new ATOM 0 HE2 TYR B 18 6.641 8.117 -22.146 1.00 0.00 H new ATOM 0 HH TYR B 18 8.449 7.559 -20.958 1.00 0.00 H new ATOM 787 N LYS B 19 1.002 8.760 -18.741 1.00 0.00 N ATOM 788 CA LYS B 19 0.541 10.178 -18.776 1.00 0.00 C ATOM 789 C LYS B 19 0.970 10.907 -17.500 1.00 0.00 C ATOM 790 O LYS B 19 1.277 10.293 -16.497 1.00 0.00 O ATOM 791 CB LYS B 19 -0.984 10.095 -18.861 1.00 0.00 C ATOM 792 CG LYS B 19 -1.533 11.390 -19.464 1.00 0.00 C ATOM 793 CD LYS B 19 -1.051 11.525 -20.910 1.00 0.00 C ATOM 794 CE LYS B 19 -0.504 12.935 -21.136 1.00 0.00 C ATOM 795 NZ LYS B 19 -0.811 13.242 -22.562 1.00 0.00 N ATOM 0 H LYS B 19 1.060 8.345 -17.811 1.00 0.00 H new ATOM 0 HA LYS B 19 0.967 10.731 -19.613 1.00 0.00 H new ATOM 0 HB2 LYS B 19 -1.279 9.243 -19.473 1.00 0.00 H new ATOM 0 HB3 LYS B 19 -1.406 9.936 -17.869 1.00 0.00 H new ATOM 0 HG2 LYS B 19 -2.623 11.385 -19.432 1.00 0.00 H new ATOM 0 HG3 LYS B 19 -1.200 12.246 -18.877 1.00 0.00 H new ATOM 0 HD2 LYS B 19 -0.277 10.786 -21.117 1.00 0.00 H new ATOM 0 HD3 LYS B 19 -1.873 11.328 -21.598 1.00 0.00 H new ATOM 0 HE2 LYS B 19 -0.976 13.654 -20.467 1.00 0.00 H new ATOM 0 HE3 LYS B 19 0.568 12.978 -20.945 1.00 0.00 H new ATOM 0 HZ1 LYS B 19 -0.322 14.116 -22.842 1.00 0.00 H new ATOM 0 HZ2 LYS B 19 -0.489 12.457 -23.163 1.00 0.00 H new ATOM 0 HZ3 LYS B 19 -1.837 13.367 -22.677 1.00 0.00 H new ATOM 809 N LYS B 20 0.992 12.211 -17.530 1.00 0.00 N ATOM 810 CA LYS B 20 1.399 12.981 -16.320 1.00 0.00 C ATOM 811 C LYS B 20 1.569 14.461 -16.669 1.00 0.00 C ATOM 812 O LYS B 20 2.123 14.809 -17.694 1.00 0.00 O ATOM 813 CB LYS B 20 2.735 12.374 -15.889 1.00 0.00 C ATOM 814 CG LYS B 20 2.603 11.801 -14.476 1.00 0.00 C ATOM 815 CD LYS B 20 3.360 12.693 -13.491 1.00 0.00 C ATOM 816 CE LYS B 20 2.394 13.208 -12.422 1.00 0.00 C ATOM 817 NZ LYS B 20 2.905 14.560 -12.058 1.00 0.00 N ATOM 0 H LYS B 20 0.745 12.778 -18.341 1.00 0.00 H new ATOM 0 HA LYS B 20 0.654 12.925 -15.526 1.00 0.00 H new ATOM 0 HB2 LYS B 20 3.031 11.589 -16.585 1.00 0.00 H new ATOM 0 HB3 LYS B 20 3.516 13.134 -15.913 1.00 0.00 H new ATOM 0 HG2 LYS B 20 1.552 11.740 -14.194 1.00 0.00 H new ATOM 0 HG3 LYS B 20 3.001 10.787 -14.445 1.00 0.00 H new ATOM 0 HD2 LYS B 20 4.170 12.132 -13.025 1.00 0.00 H new ATOM 0 HD3 LYS B 20 3.815 13.531 -14.019 1.00 0.00 H new ATOM 0 HE2 LYS B 20 1.375 13.261 -12.804 1.00 0.00 H new ATOM 0 HE3 LYS B 20 2.375 12.547 -11.556 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 2.293 14.978 -11.328 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 3.875 14.477 -11.691 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 2.905 15.170 -12.901 1.00 0.00 H new