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+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -165:sc= -0.0998 (180deg=-0.465) 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+ -166:sc= -0.108 (180deg=-0.483) USER MOD ----------------------------------------------------------------- ATOM 188 N LEU A 12 -4.662 -9.897 -18.669 1.00 0.00 N ATOM 189 CA LEU A 12 -4.082 -8.618 -18.167 1.00 0.00 C ATOM 190 C LEU A 12 -2.940 -8.161 -19.078 1.00 0.00 C ATOM 191 O LEU A 12 -2.430 -8.920 -19.879 1.00 0.00 O ATOM 192 CB LEU A 12 -3.556 -8.944 -16.769 1.00 0.00 C ATOM 193 CG LEU A 12 -4.731 -9.263 -15.843 1.00 0.00 C ATOM 194 CD1 LEU A 12 -4.686 -10.741 -15.451 1.00 0.00 C ATOM 195 CD2 LEU A 12 -4.634 -8.401 -14.582 1.00 0.00 C ATOM 0 HA LEU A 12 -4.815 -7.811 -18.149 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.874 -9.793 -16.814 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.989 -8.100 -16.376 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.667 -9.052 -16.359 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.523 -10.968 -14.791 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.753 -11.357 -16.347 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.750 -10.952 -14.935 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.471 -8.627 -13.921 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.697 -8.614 -14.067 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.665 -7.347 -14.858 1.00 0.00 H new ATOM 207 N GLY A 13 -2.533 -6.926 -18.962 1.00 0.00 N ATOM 208 CA GLY A 13 -1.424 -6.422 -19.820 1.00 0.00 C ATOM 209 C GLY A 13 -0.092 -6.580 -19.083 1.00 0.00 C ATOM 210 O GLY A 13 0.677 -7.480 -19.358 1.00 0.00 O ATOM 0 H GLY A 13 -2.921 -6.244 -18.310 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.399 -6.973 -20.760 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.591 -5.374 -20.069 1.00 0.00 H new ATOM 214 N LYS A 14 0.185 -5.714 -18.146 1.00 0.00 N ATOM 215 CA LYS A 14 1.465 -5.818 -17.393 1.00 0.00 C ATOM 216 C LYS A 14 1.460 -4.856 -16.200 1.00 0.00 C ATOM 217 O LYS A 14 0.889 -5.141 -15.167 1.00 0.00 O ATOM 218 CB LYS A 14 2.551 -5.440 -18.403 1.00 0.00 C ATOM 219 CG LYS A 14 3.914 -5.435 -17.709 1.00 0.00 C ATOM 220 CD LYS A 14 4.761 -6.595 -18.237 1.00 0.00 C ATOM 221 CE LYS A 14 6.243 -6.299 -17.995 1.00 0.00 C ATOM 222 NZ LYS A 14 6.852 -7.621 -17.678 1.00 0.00 N ATOM 0 H LYS A 14 -0.420 -4.940 -17.871 1.00 0.00 H new ATOM 0 HA LYS A 14 1.627 -6.815 -16.984 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.555 -6.149 -19.231 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.343 -4.457 -18.826 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.422 -4.488 -17.890 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.785 -5.527 -16.631 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.478 -7.522 -17.738 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.577 -6.738 -19.302 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.705 -5.852 -18.875 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.376 -5.596 -17.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.869 -7.501 -17.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.397 -8.019 -16.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.716 -8.268 -18.481 1.00 0.00 H new ATOM 236 N LYS A 15 2.091 -3.721 -16.330 1.00 0.00 N ATOM 237 CA LYS A 15 2.118 -2.750 -15.198 1.00 0.00 C ATOM 238 C LYS A 15 1.591 -1.387 -15.657 1.00 0.00 C ATOM 239 O LYS A 15 2.095 -0.815 -16.603 1.00 0.00 O ATOM 240 CB LYS A 15 3.591 -2.648 -14.801 1.00 0.00 C ATOM 241 CG LYS A 15 4.066 -3.993 -14.247 1.00 0.00 C ATOM 242 CD LYS A 15 5.594 -4.054 -14.294 1.00 0.00 C ATOM 243 CE LYS A 15 6.052 -5.506 -14.141 1.00 0.00 C ATOM 244 NZ LYS A 15 6.906 -5.513 -12.921 1.00 0.00 N ATOM 0 H LYS A 15 2.588 -3.424 -17.169 1.00 0.00 H new ATOM 0 HA LYS A 15 1.491 -3.069 -14.365 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.193 -2.366 -15.665 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.723 -1.867 -14.052 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.718 -4.119 -13.222 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.641 -4.809 -14.831 1.00 0.00 H new ATOM 0 HD2 LYS A 15 5.956 -3.645 -15.237 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.018 -3.442 -13.498 1.00 0.00 H new ATOM 0 HE2 LYS A 15 5.201 -6.179 -14.032 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.611 -5.838 -15.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 7.259 -6.476 -12.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.711 -4.869 -13.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 6.346 -5.199 -12.103 1.00 0.00 H new ATOM 258 N PRO A 16 0.588 -0.912 -14.968 1.00 0.00 N ATOM 259 CA PRO A 16 -0.017 0.400 -15.310 1.00 0.00 C ATOM 260 C PRO A 16 0.916 1.543 -14.900 1.00 0.00 C ATOM 261 O PRO A 16 1.049 1.861 -13.736 1.00 0.00 O ATOM 262 CB PRO A 16 -1.303 0.426 -14.487 1.00 0.00 C ATOM 263 CG PRO A 16 -1.048 -0.498 -13.340 1.00 0.00 C ATOM 264 CD PRO A 16 -0.071 -1.541 -13.819 1.00 0.00 C ATOM 0 HA PRO A 16 -0.197 0.524 -16.378 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.528 1.434 -14.139 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.157 0.095 -15.078 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -0.642 0.048 -12.489 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.976 -0.963 -13.007 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.647 -1.802 -13.041 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -0.579 -2.462 -14.106 1.00 0.00 H new ATOM 272 N ILE A 17 1.561 2.164 -15.850 1.00 0.00 N ATOM 273 CA ILE A 17 2.483 3.287 -15.514 1.00 0.00 C ATOM 274 C ILE A 17 1.728 4.618 -15.542 1.00 0.00 C ATOM 275 O ILE A 17 0.536 4.661 -15.772 1.00 0.00 O ATOM 276 CB ILE A 17 3.559 3.261 -16.596 1.00 0.00 C ATOM 277 CG1 ILE A 17 3.984 1.816 -16.870 1.00 0.00 C ATOM 278 CG2 ILE A 17 4.773 4.068 -16.129 1.00 0.00 C ATOM 279 CD1 ILE A 17 3.375 1.347 -18.192 1.00 0.00 C ATOM 0 H ILE A 17 1.490 1.943 -16.843 1.00 0.00 H new ATOM 0 HA ILE A 17 2.909 3.183 -14.516 1.00 0.00 H new ATOM 0 HB ILE A 17 3.159 3.699 -17.510 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.071 1.747 -16.914 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.656 1.169 -16.056 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.541 4.049 -16.902 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.474 5.099 -15.940 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.170 3.631 -15.212 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.678 0.318 -18.387 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.288 1.400 -18.131 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.725 1.988 -19.001 1.00 0.00 H new ATOM 291 N TYR A 18 2.411 5.705 -15.310 1.00 0.00 N ATOM 292 CA TYR A 18 1.730 7.032 -15.324 1.00 0.00 C ATOM 293 C TYR A 18 2.764 8.155 -15.443 1.00 0.00 C ATOM 294 O TYR A 18 2.984 8.910 -14.517 1.00 0.00 O ATOM 295 CB TYR A 18 0.999 7.116 -13.985 1.00 0.00 C ATOM 296 CG TYR A 18 -0.460 7.422 -14.226 1.00 0.00 C ATOM 297 CD1 TYR A 18 -1.359 6.383 -14.491 1.00 0.00 C ATOM 298 CD2 TYR A 18 -0.913 8.746 -14.184 1.00 0.00 C ATOM 299 CE1 TYR A 18 -2.711 6.666 -14.715 1.00 0.00 C ATOM 300 CE2 TYR A 18 -2.266 9.030 -14.408 1.00 0.00 C ATOM 301 CZ TYR A 18 -3.165 7.990 -14.674 1.00 0.00 C ATOM 302 OH TYR A 18 -4.498 8.270 -14.894 1.00 0.00 O ATOM 0 H TYR A 18 3.411 5.733 -15.111 1.00 0.00 H new ATOM 0 HA TYR A 18 1.048 7.138 -16.168 1.00 0.00 H new ATOM 0 HB2 TYR A 18 1.100 6.175 -13.444 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.446 7.891 -13.362 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.009 5.362 -14.523 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.219 9.548 -13.979 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.404 5.863 -14.919 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.616 10.051 -14.376 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.644 9.237 -14.829 1.00 0.00 H new ATOM 312 N LYS A 19 3.400 8.271 -16.578 1.00 0.00 N ATOM 313 CA LYS A 19 4.419 9.345 -16.754 1.00 0.00 C ATOM 314 C LYS A 19 4.216 10.049 -18.098 1.00 0.00 C ATOM 315 O LYS A 19 3.841 9.440 -19.080 1.00 0.00 O ATOM 316 CB LYS A 19 5.766 8.622 -16.726 1.00 0.00 C ATOM 317 CG LYS A 19 6.803 9.500 -16.023 1.00 0.00 C ATOM 318 CD LYS A 19 7.559 8.667 -14.987 1.00 0.00 C ATOM 319 CE LYS A 19 8.794 9.437 -14.514 1.00 0.00 C ATOM 320 NZ LYS A 19 9.789 8.388 -14.156 1.00 0.00 N ATOM 0 H LYS A 19 3.258 7.669 -17.389 1.00 0.00 H new ATOM 0 HA LYS A 19 4.351 10.110 -15.980 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.668 7.669 -16.206 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.092 8.399 -17.742 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.500 9.913 -16.752 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.312 10.344 -15.538 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.910 8.445 -14.140 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.857 7.712 -15.420 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.175 10.091 -15.298 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.561 10.069 -13.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.664 8.839 -13.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.401 7.785 -13.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.997 7.807 -14.993 1.00 0.00 H new ATOM 334 N LYS A 20 4.463 11.331 -18.151 1.00 0.00 N ATOM 335 CA LYS A 20 4.286 12.075 -19.430 1.00 0.00 C ATOM 336 C LYS A 20 4.414 13.581 -19.189 1.00 0.00 C ATOM 337 O LYS A 20 3.439 14.307 -19.202 1.00 0.00 O ATOM 338 CB LYS A 20 2.873 11.726 -19.904 1.00 0.00 C ATOM 339 CG LYS A 20 2.948 11.032 -21.266 1.00 0.00 C ATOM 340 CD LYS A 20 1.625 11.224 -22.010 1.00 0.00 C ATOM 341 CE LYS A 20 1.816 12.236 -23.140 1.00 0.00 C ATOM 342 NZ LYS A 20 2.132 13.521 -22.455 1.00 0.00 N ATOM 0 H LYS A 20 4.780 11.895 -17.362 1.00 0.00 H new ATOM 0 HA LYS A 20 5.041 11.806 -20.169 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.385 11.075 -19.179 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.269 12.630 -19.978 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.770 11.444 -21.851 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.152 9.970 -21.134 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.282 10.272 -22.415 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.856 11.573 -21.321 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.624 11.935 -23.807 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.916 12.324 -23.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.027 14.308 -23.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.480 13.658 -21.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.110 13.495 -22.102 1.00 0.00 H new ATOM 663 N LEU B 12 0.422 -10.750 -14.251 1.00 0.00 N ATOM 664 CA LEU B 12 0.425 -9.417 -14.920 1.00 0.00 C ATOM 665 C LEU B 12 -0.391 -8.412 -14.102 1.00 0.00 C ATOM 666 O LEU B 12 -1.152 -8.780 -13.230 1.00 0.00 O ATOM 667 CB LEU B 12 -0.227 -9.656 -16.282 1.00 0.00 C ATOM 668 CG LEU B 12 0.676 -10.553 -17.131 1.00 0.00 C ATOM 669 CD1 LEU B 12 -0.001 -11.909 -17.340 1.00 0.00 C ATOM 670 CD2 LEU B 12 0.920 -9.890 -18.488 1.00 0.00 C ATOM 0 HA LEU B 12 1.430 -9.005 -15.016 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -1.203 -10.123 -16.153 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -0.393 -8.706 -16.789 1.00 0.00 H new ATOM 0 HG LEU B 12 1.628 -10.698 -16.620 1.00 0.00 H new ATOM 0 HD11 LEU B 12 0.643 -12.548 -17.945 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -0.176 -12.381 -16.373 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -0.953 -11.765 -17.851 1.00 0.00 H new ATOM 0 HD21 LEU B 12 1.563 -10.528 -19.094 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -0.032 -9.745 -18.999 1.00 0.00 H new ATOM 0 HD23 LEU B 12 1.403 -8.924 -18.339 1.00 0.00 H new ATOM 682 N GLY B 13 -0.239 -7.146 -14.379 1.00 0.00 N ATOM 683 CA GLY B 13 -1.007 -6.120 -13.617 1.00 0.00 C ATOM 684 C GLY B 13 -2.298 -5.787 -14.365 1.00 0.00 C ATOM 685 O GLY B 13 -3.369 -6.235 -14.005 1.00 0.00 O ATOM 0 H GLY B 13 0.383 -6.778 -15.099 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -1.238 -6.491 -12.619 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -0.405 -5.220 -13.491 1.00 0.00 H new ATOM 689 N LYS B 14 -2.207 -5.005 -15.407 1.00 0.00 N ATOM 690 CA LYS B 14 -3.431 -4.647 -16.177 1.00 0.00 C ATOM 691 C LYS B 14 -3.052 -3.930 -17.477 1.00 0.00 C ATOM 692 O LYS B 14 -2.683 -4.552 -18.453 1.00 0.00 O ATOM 693 CB LYS B 14 -4.228 -3.725 -15.250 1.00 0.00 C ATOM 694 CG LYS B 14 -5.479 -3.228 -15.976 1.00 0.00 C ATOM 695 CD LYS B 14 -6.722 -3.846 -15.335 1.00 0.00 C ATOM 696 CE LYS B 14 -7.944 -2.981 -15.651 1.00 0.00 C ATOM 697 NZ LYS B 14 -9.064 -3.948 -15.821 1.00 0.00 N ATOM 0 H LYS B 14 -1.339 -4.600 -15.757 1.00 0.00 H new ATOM 0 HA LYS B 14 -4.010 -5.524 -16.466 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -4.510 -4.259 -14.343 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -3.612 -2.879 -14.944 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -5.534 -2.141 -15.925 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -5.430 -3.496 -17.031 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -6.873 -4.858 -15.711 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -6.587 -3.923 -14.256 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -8.149 -2.277 -14.845 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -7.789 -2.393 -16.556 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -9.939 -3.431 -16.040 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -8.844 -4.601 -16.600 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -9.193 -4.488 -14.942 1.00 0.00 H new ATOM 711 N LYS B 15 -3.138 -2.628 -17.503 1.00 0.00 N ATOM 712 CA LYS B 15 -2.783 -1.883 -18.744 1.00 0.00 C ATOM 713 C LYS B 15 -1.714 -0.827 -18.439 1.00 0.00 C ATOM 714 O LYS B 15 -1.903 0.015 -17.584 1.00 0.00 O ATOM 715 CB LYS B 15 -4.083 -1.215 -19.191 1.00 0.00 C ATOM 716 CG LYS B 15 -5.098 -2.288 -19.589 1.00 0.00 C ATOM 717 CD LYS B 15 -6.506 -1.690 -19.577 1.00 0.00 C ATOM 718 CE LYS B 15 -7.541 -2.817 -19.565 1.00 0.00 C ATOM 719 NZ LYS B 15 -8.350 -2.609 -20.799 1.00 0.00 N ATOM 0 H LYS B 15 -3.438 -2.048 -16.719 1.00 0.00 H new ATOM 0 HA LYS B 15 -2.374 -2.536 -19.515 1.00 0.00 H new ATOM 0 HB2 LYS B 15 -4.484 -0.601 -18.385 1.00 0.00 H new ATOM 0 HB3 LYS B 15 -3.892 -0.550 -20.033 1.00 0.00 H new ATOM 0 HG2 LYS B 15 -4.864 -2.674 -20.581 1.00 0.00 H new ATOM 0 HG3 LYS B 15 -5.043 -3.129 -18.898 1.00 0.00 H new ATOM 0 HD2 LYS B 15 -6.635 -1.055 -18.701 1.00 0.00 H new ATOM 0 HD3 LYS B 15 -6.651 -1.058 -20.453 1.00 0.00 H new ATOM 0 HE2 LYS B 15 -7.060 -3.795 -19.568 1.00 0.00 H new ATOM 0 HE3 LYS B 15 -8.164 -2.771 -18.672 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 -9.083 -3.344 -20.862 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 -8.801 -1.673 -20.765 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 -7.731 -2.665 -21.633 1.00 0.00 H new ATOM 733 N PRO B 16 -0.624 -0.908 -19.154 1.00 0.00 N ATOM 734 CA PRO B 16 0.489 0.054 -18.958 1.00 0.00 C ATOM 735 C PRO B 16 0.118 1.426 -19.528 1.00 0.00 C ATOM 736 O PRO B 16 0.100 1.627 -20.726 1.00 0.00 O ATOM 737 CB PRO B 16 1.642 -0.567 -19.742 1.00 0.00 C ATOM 738 CG PRO B 16 0.989 -1.428 -20.775 1.00 0.00 C ATOM 739 CD PRO B 16 -0.325 -1.892 -20.201 1.00 0.00 C ATOM 0 HA PRO B 16 0.733 0.218 -17.908 1.00 0.00 H new ATOM 0 HB2 PRO B 16 2.264 0.200 -20.204 1.00 0.00 H new ATOM 0 HB3 PRO B 16 2.290 -1.154 -19.092 1.00 0.00 H new ATOM 0 HG2 PRO B 16 0.830 -0.869 -21.697 1.00 0.00 H new ATOM 0 HG3 PRO B 16 1.623 -2.279 -21.023 1.00 0.00 H new ATOM 0 HD2 PRO B 16 -1.106 -1.916 -20.961 1.00 0.00 H new ATOM 0 HD3 PRO B 16 -0.248 -2.899 -19.792 1.00 0.00 H new ATOM 747 N ILE B 17 -0.177 2.372 -18.678 1.00 0.00 N ATOM 748 CA ILE B 17 -0.546 3.730 -19.172 1.00 0.00 C ATOM 749 C ILE B 17 0.703 4.607 -19.286 1.00 0.00 C ATOM 750 O ILE B 17 1.807 4.169 -19.030 1.00 0.00 O ATOM 751 CB ILE B 17 -1.502 4.295 -18.125 1.00 0.00 C ATOM 752 CG1 ILE B 17 -2.492 3.211 -17.690 1.00 0.00 C ATOM 753 CG2 ILE B 17 -2.271 5.475 -18.718 1.00 0.00 C ATOM 754 CD1 ILE B 17 -2.103 2.691 -16.305 1.00 0.00 C ATOM 0 H ILE B 17 -0.179 2.264 -17.664 1.00 0.00 H new ATOM 0 HA ILE B 17 -1.004 3.696 -20.160 1.00 0.00 H new ATOM 0 HB ILE B 17 -0.929 4.630 -17.260 1.00 0.00 H new ATOM 0 HG12 ILE B 17 -3.504 3.616 -17.667 1.00 0.00 H new ATOM 0 HG13 ILE B 17 -2.492 2.393 -18.411 1.00 0.00 H new ATOM 0 HG21 ILE B 17 -2.953 5.878 -17.969 1.00 0.00 H new ATOM 0 HG22 ILE B 17 -1.569 6.251 -19.023 1.00 0.00 H new ATOM 0 HG23 ILE B 17 -2.840 5.140 -19.585 1.00 0.00 H new ATOM 0 HD11 ILE B 17 -2.808 1.919 -15.995 1.00 0.00 H new ATOM 0 HD12 ILE B 17 -1.098 2.271 -16.343 1.00 0.00 H new ATOM 0 HD13 ILE B 17 -2.126 3.512 -15.588 1.00 0.00 H new ATOM 766 N TYR B 18 0.538 5.845 -19.666 1.00 0.00 N ATOM 767 CA TYR B 18 1.717 6.749 -19.794 1.00 0.00 C ATOM 768 C TYR B 18 1.260 8.210 -19.840 1.00 0.00 C ATOM 769 O TYR B 18 1.356 8.869 -20.856 1.00 0.00 O ATOM 770 CB TYR B 18 2.380 6.353 -21.114 1.00 0.00 C ATOM 771 CG TYR B 18 3.836 6.038 -20.872 1.00 0.00 C ATOM 772 CD1 TYR B 18 4.217 4.756 -20.458 1.00 0.00 C ATOM 773 CD2 TYR B 18 4.807 7.030 -21.061 1.00 0.00 C ATOM 774 CE1 TYR B 18 5.568 4.465 -20.234 1.00 0.00 C ATOM 775 CE2 TYR B 18 6.158 6.738 -20.837 1.00 0.00 C ATOM 776 CZ TYR B 18 6.538 5.457 -20.423 1.00 0.00 C ATOM 777 OH TYR B 18 7.870 5.170 -20.202 1.00 0.00 O ATOM 0 H TYR B 18 -0.361 6.269 -19.893 1.00 0.00 H new ATOM 0 HA TYR B 18 2.402 6.656 -18.951 1.00 0.00 H new ATOM 0 HB2 TYR B 18 1.876 5.486 -21.541 1.00 0.00 H new ATOM 0 HB3 TYR B 18 2.288 7.163 -21.837 1.00 0.00 H new ATOM 0 HD1 TYR B 18 3.469 3.991 -20.311 1.00 0.00 H new ATOM 0 HD2 TYR B 18 4.514 8.019 -21.379 1.00 0.00 H new ATOM 0 HE1 TYR B 18 5.862 3.476 -19.916 1.00 0.00 H new ATOM 0 HE2 TYR B 18 6.907 7.502 -20.984 1.00 0.00 H new ATOM 0 HH TYR B 18 8.410 5.968 -20.380 1.00 0.00 H new ATOM 787 N LYS B 19 0.765 8.721 -18.746 1.00 0.00 N ATOM 788 CA LYS B 19 0.302 10.139 -18.727 1.00 0.00 C ATOM 789 C LYS B 19 0.820 10.848 -17.473 1.00 0.00 C ATOM 790 O LYS B 19 0.928 10.260 -16.416 1.00 0.00 O ATOM 791 CB LYS B 19 -1.225 10.057 -18.704 1.00 0.00 C ATOM 792 CG LYS B 19 -1.810 11.199 -19.537 1.00 0.00 C ATOM 793 CD LYS B 19 -2.877 10.646 -20.485 1.00 0.00 C ATOM 794 CE LYS B 19 -3.681 11.804 -21.080 1.00 0.00 C ATOM 795 NZ LYS B 19 -5.035 11.240 -21.335 1.00 0.00 N ATOM 0 H LYS B 19 0.661 8.219 -17.864 1.00 0.00 H new ATOM 0 HA LYS B 19 0.667 10.704 -19.585 1.00 0.00 H new ATOM 0 HB2 LYS B 19 -1.554 9.097 -19.102 1.00 0.00 H new ATOM 0 HB3 LYS B 19 -1.588 10.118 -17.678 1.00 0.00 H new ATOM 0 HG2 LYS B 19 -2.246 11.954 -18.883 1.00 0.00 H new ATOM 0 HG3 LYS B 19 -1.021 11.689 -20.107 1.00 0.00 H new ATOM 0 HD2 LYS B 19 -2.407 10.069 -21.281 1.00 0.00 H new ATOM 0 HD3 LYS B 19 -3.540 9.968 -19.948 1.00 0.00 H new ATOM 0 HE2 LYS B 19 -3.728 12.647 -20.391 1.00 0.00 H new ATOM 0 HE3 LYS B 19 -3.225 12.169 -22.000 1.00 0.00 H new ATOM 0 HZ1 LYS B 19 -5.646 11.975 -21.744 1.00 0.00 H new ATOM 0 HZ2 LYS B 19 -4.960 10.443 -21.999 1.00 0.00 H new ATOM 0 HZ3 LYS B 19 -5.446 10.907 -20.440 1.00 0.00 H new ATOM 809 N LYS B 20 1.142 12.109 -17.584 1.00 0.00 N ATOM 810 CA LYS B 20 1.652 12.856 -16.398 1.00 0.00 C ATOM 811 C LYS B 20 2.167 14.234 -16.824 1.00 0.00 C ATOM 812 O LYS B 20 3.357 14.474 -16.874 1.00 0.00 O ATOM 813 CB LYS B 20 2.795 12.002 -15.849 1.00 0.00 C ATOM 814 CG LYS B 20 2.471 11.575 -14.416 1.00 0.00 C ATOM 815 CD LYS B 20 3.770 11.277 -13.665 1.00 0.00 C ATOM 816 CE LYS B 20 4.057 12.405 -12.671 1.00 0.00 C ATOM 817 NZ LYS B 20 4.296 13.608 -13.515 1.00 0.00 N ATOM 0 H LYS B 20 1.074 12.654 -18.444 1.00 0.00 H new ATOM 0 HA LYS B 20 0.876 13.023 -15.651 1.00 0.00 H new ATOM 0 HB2 LYS B 20 2.941 11.123 -16.477 1.00 0.00 H new ATOM 0 HB3 LYS B 20 3.727 12.567 -15.869 1.00 0.00 H new ATOM 0 HG2 LYS B 20 1.917 12.364 -13.907 1.00 0.00 H new ATOM 0 HG3 LYS B 20 1.833 10.692 -14.424 1.00 0.00 H new ATOM 0 HD2 LYS B 20 3.688 10.326 -13.138 1.00 0.00 H new ATOM 0 HD3 LYS B 20 4.596 11.181 -14.370 1.00 0.00 H new ATOM 0 HE2 LYS B 20 3.217 12.558 -11.994 1.00 0.00 H new ATOM 0 HE3 LYS B 20 4.926 12.176 -12.054 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 4.727 14.357 -12.937 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 4.936 13.362 -14.297 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 3.392 13.946 -13.902 1.00 0.00 H new