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+ 144:sc= -0.317 (180deg=-2.36!) 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+ 147:sc= -0.331 (180deg=-2.29!) USER MOD ----------------------------------------------------------------- ATOM 188 N LEU A 12 -4.836 -9.843 -18.740 1.00 0.00 N ATOM 189 CA LEU A 12 -3.993 -8.803 -18.084 1.00 0.00 C ATOM 190 C LEU A 12 -2.753 -8.514 -18.934 1.00 0.00 C ATOM 191 O LEU A 12 -2.288 -9.356 -19.677 1.00 0.00 O ATOM 192 CB LEU A 12 -3.593 -9.408 -16.738 1.00 0.00 C ATOM 193 CG LEU A 12 -4.846 -9.856 -15.986 1.00 0.00 C ATOM 194 CD1 LEU A 12 -4.465 -10.900 -14.935 1.00 0.00 C ATOM 195 CD2 LEU A 12 -5.485 -8.648 -15.295 1.00 0.00 C ATOM 0 HA LEU A 12 -4.522 -7.858 -17.964 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.926 -10.256 -16.893 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.044 -8.675 -16.147 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.556 -10.291 -16.690 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.359 -11.219 -14.399 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.009 -11.760 -15.425 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.755 -10.465 -14.231 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.379 -8.966 -14.758 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.775 -8.214 -14.591 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.757 -7.903 -16.043 1.00 0.00 H new ATOM 207 N GLY A 13 -2.213 -7.330 -18.830 1.00 0.00 N ATOM 208 CA GLY A 13 -1.004 -6.989 -19.631 1.00 0.00 C ATOM 209 C GLY A 13 0.219 -6.939 -18.714 1.00 0.00 C ATOM 210 O GLY A 13 1.133 -7.730 -18.839 1.00 0.00 O ATOM 0 H GLY A 13 -2.557 -6.585 -18.225 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.853 -7.731 -20.415 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.141 -6.027 -20.124 1.00 0.00 H new ATOM 214 N LYS A 14 0.245 -6.016 -17.791 1.00 0.00 N ATOM 215 CA LYS A 14 1.409 -5.918 -16.867 1.00 0.00 C ATOM 216 C LYS A 14 1.106 -4.938 -15.730 1.00 0.00 C ATOM 217 O LYS A 14 0.503 -5.294 -14.737 1.00 0.00 O ATOM 218 CB LYS A 14 2.564 -5.411 -17.733 1.00 0.00 C ATOM 219 CG LYS A 14 3.369 -6.601 -18.259 1.00 0.00 C ATOM 220 CD LYS A 14 3.269 -6.650 -19.785 1.00 0.00 C ATOM 221 CE LYS A 14 3.661 -8.045 -20.278 1.00 0.00 C ATOM 222 NZ LYS A 14 4.463 -7.805 -21.511 1.00 0.00 N ATOM 0 H LYS A 14 -0.490 -5.326 -17.638 1.00 0.00 H new ATOM 0 HA LYS A 14 1.646 -6.873 -16.399 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.177 -4.824 -18.566 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.208 -4.752 -17.150 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.412 -6.511 -17.955 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.990 -7.528 -17.829 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.253 -6.413 -20.101 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.924 -5.899 -20.227 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.242 -8.581 -19.527 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.780 -8.651 -20.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.769 -8.716 -21.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.882 -7.300 -22.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.298 -7.232 -21.276 1.00 0.00 H new ATOM 236 N LYS A 15 1.517 -3.709 -15.863 1.00 0.00 N ATOM 237 CA LYS A 15 1.251 -2.713 -14.786 1.00 0.00 C ATOM 238 C LYS A 15 1.025 -1.326 -15.406 1.00 0.00 C ATOM 239 O LYS A 15 1.777 -0.898 -16.259 1.00 0.00 O ATOM 240 CB LYS A 15 2.512 -2.761 -13.900 1.00 0.00 C ATOM 241 CG LYS A 15 3.084 -1.356 -13.670 1.00 0.00 C ATOM 242 CD LYS A 15 4.340 -1.450 -12.803 1.00 0.00 C ATOM 243 CE LYS A 15 5.501 -0.745 -13.507 1.00 0.00 C ATOM 244 NZ LYS A 15 6.657 -0.887 -12.579 1.00 0.00 N ATOM 0 H LYS A 15 2.026 -3.350 -16.671 1.00 0.00 H new ATOM 0 HA LYS A 15 0.355 -2.928 -14.204 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.268 -3.218 -12.941 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.267 -3.391 -14.371 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.323 -0.889 -14.625 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.340 -0.725 -13.184 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.159 -0.992 -11.831 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.592 -2.495 -12.621 1.00 0.00 H new ATOM 0 HE2 LYS A 15 5.712 -1.202 -14.474 1.00 0.00 H new ATOM 0 HE3 LYS A 15 5.271 0.304 -13.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 7.493 -0.427 -12.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 6.429 -0.437 -11.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 6.857 -1.896 -12.425 1.00 0.00 H new ATOM 258 N PRO A 16 -0.009 -0.671 -14.949 1.00 0.00 N ATOM 259 CA PRO A 16 -0.343 0.681 -15.461 1.00 0.00 C ATOM 260 C PRO A 16 0.658 1.714 -14.940 1.00 0.00 C ATOM 261 O PRO A 16 1.240 1.554 -13.886 1.00 0.00 O ATOM 262 CB PRO A 16 -1.737 0.942 -14.897 1.00 0.00 C ATOM 263 CG PRO A 16 -1.831 0.078 -13.681 1.00 0.00 C ATOM 264 CD PRO A 16 -0.955 -1.123 -13.924 1.00 0.00 C ATOM 0 HA PRO A 16 -0.308 0.748 -16.548 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.870 1.994 -14.645 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.510 0.688 -15.622 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.502 0.622 -12.795 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.862 -0.227 -13.503 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.440 -1.432 -13.014 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.537 -1.978 -14.267 1.00 0.00 H new ATOM 272 N ILE A 17 0.860 2.776 -15.671 1.00 0.00 N ATOM 273 CA ILE A 17 1.817 3.823 -15.223 1.00 0.00 C ATOM 274 C ILE A 17 1.196 5.204 -15.433 1.00 0.00 C ATOM 275 O ILE A 17 0.058 5.321 -15.831 1.00 0.00 O ATOM 276 CB ILE A 17 3.057 3.668 -16.104 1.00 0.00 C ATOM 277 CG1 ILE A 17 3.378 2.186 -16.339 1.00 0.00 C ATOM 278 CG2 ILE A 17 4.250 4.336 -15.420 1.00 0.00 C ATOM 279 CD1 ILE A 17 4.167 2.046 -17.642 1.00 0.00 C ATOM 0 H ILE A 17 0.401 2.963 -16.562 1.00 0.00 H new ATOM 0 HA ILE A 17 2.065 3.721 -14.167 1.00 0.00 H new ATOM 0 HB ILE A 17 2.860 4.141 -17.066 1.00 0.00 H new ATOM 0 HG12 ILE A 17 3.956 1.790 -15.505 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.457 1.606 -16.393 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.136 4.227 -16.046 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.038 5.395 -15.272 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.428 3.863 -14.454 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.399 0.995 -17.816 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.571 2.428 -18.471 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.094 2.615 -17.569 1.00 0.00 H new ATOM 291 N TYR A 18 1.930 6.248 -15.178 1.00 0.00 N ATOM 292 CA TYR A 18 1.367 7.615 -15.377 1.00 0.00 C ATOM 293 C TYR A 18 2.468 8.669 -15.241 1.00 0.00 C ATOM 294 O TYR A 18 2.648 9.263 -14.196 1.00 0.00 O ATOM 295 CB TYR A 18 0.320 7.776 -14.274 1.00 0.00 C ATOM 296 CG TYR A 18 -1.055 7.882 -14.895 1.00 0.00 C ATOM 297 CD1 TYR A 18 -1.503 9.111 -15.393 1.00 0.00 C ATOM 298 CD2 TYR A 18 -1.880 6.753 -14.972 1.00 0.00 C ATOM 299 CE1 TYR A 18 -2.776 9.212 -15.967 1.00 0.00 C ATOM 300 CE2 TYR A 18 -3.153 6.855 -15.546 1.00 0.00 C ATOM 301 CZ TYR A 18 -3.601 8.084 -16.043 1.00 0.00 C ATOM 302 OH TYR A 18 -4.856 8.183 -16.609 1.00 0.00 O ATOM 0 H TYR A 18 2.892 6.217 -14.841 1.00 0.00 H new ATOM 0 HA TYR A 18 0.934 7.744 -16.369 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.359 6.925 -13.594 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.533 8.667 -13.683 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.867 9.982 -15.334 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.535 5.804 -14.589 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.121 10.160 -16.351 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.790 5.985 -15.605 1.00 0.00 H new ATOM 0 HH TYR A 18 -5.296 7.308 -16.583 1.00 0.00 H new ATOM 312 N LYS A 19 3.206 8.906 -16.291 1.00 0.00 N ATOM 313 CA LYS A 19 4.296 9.923 -16.224 1.00 0.00 C ATOM 314 C LYS A 19 4.697 10.357 -17.637 1.00 0.00 C ATOM 315 O LYS A 19 5.385 9.648 -18.341 1.00 0.00 O ATOM 316 CB LYS A 19 5.460 9.212 -15.531 1.00 0.00 C ATOM 317 CG LYS A 19 6.029 10.116 -14.435 1.00 0.00 C ATOM 318 CD LYS A 19 6.023 9.367 -13.101 1.00 0.00 C ATOM 319 CE LYS A 19 6.935 8.142 -13.199 1.00 0.00 C ATOM 320 NZ LYS A 19 8.012 8.384 -12.198 1.00 0.00 N ATOM 0 H LYS A 19 3.102 8.440 -17.192 1.00 0.00 H new ATOM 0 HA LYS A 19 3.992 10.822 -15.688 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.120 8.270 -15.101 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.236 8.969 -16.257 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.045 10.419 -14.690 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.435 11.027 -14.355 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.364 10.024 -12.301 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.008 9.059 -12.849 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.389 7.225 -12.978 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.346 8.035 -14.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.679 7.586 -12.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.518 9.260 -12.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.592 8.475 -11.251 1.00 0.00 H new ATOM 334 N LYS A 20 4.268 11.519 -18.055 1.00 0.00 N ATOM 335 CA LYS A 20 4.621 12.004 -19.422 1.00 0.00 C ATOM 336 C LYS A 20 3.785 13.242 -19.774 1.00 0.00 C ATOM 337 O LYS A 20 2.614 13.321 -19.462 1.00 0.00 O ATOM 338 CB LYS A 20 4.285 10.836 -20.361 1.00 0.00 C ATOM 339 CG LYS A 20 4.075 11.351 -21.788 1.00 0.00 C ATOM 340 CD LYS A 20 5.205 12.313 -22.158 1.00 0.00 C ATOM 341 CE LYS A 20 5.947 11.781 -23.386 1.00 0.00 C ATOM 342 NZ LYS A 20 4.882 11.525 -24.397 1.00 0.00 N ATOM 0 H LYS A 20 3.687 12.154 -17.508 1.00 0.00 H new ATOM 0 HA LYS A 20 5.668 12.296 -19.501 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.092 10.103 -20.346 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.386 10.327 -20.014 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.052 10.515 -22.487 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.113 11.858 -21.865 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.800 13.304 -22.365 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.895 12.419 -21.321 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.674 12.506 -23.753 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.496 10.869 -23.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.241 11.754 -25.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.606 10.523 -24.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.054 12.119 -24.187 1.00 0.00 H new ATOM 663 N LEU B 12 0.604 -10.767 -14.183 1.00 0.00 N ATOM 664 CA LEU B 12 0.264 -9.555 -14.982 1.00 0.00 C ATOM 665 C LEU B 12 -0.714 -8.667 -14.207 1.00 0.00 C ATOM 666 O LEU B 12 -1.471 -9.137 -13.381 1.00 0.00 O ATOM 667 CB LEU B 12 -0.391 -10.091 -16.255 1.00 0.00 C ATOM 668 CG LEU B 12 0.533 -11.116 -16.914 1.00 0.00 C ATOM 669 CD1 LEU B 12 -0.282 -12.020 -17.841 1.00 0.00 C ATOM 670 CD2 LEU B 12 1.604 -10.387 -17.727 1.00 0.00 C ATOM 0 HA LEU B 12 1.141 -8.945 -15.201 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -1.350 -10.551 -16.017 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -0.593 -9.272 -16.945 1.00 0.00 H new ATOM 0 HG LEU B 12 1.009 -11.722 -16.144 1.00 0.00 H new ATOM 0 HD11 LEU B 12 0.378 -12.750 -18.310 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -1.046 -12.540 -17.263 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -0.760 -11.415 -18.612 1.00 0.00 H new ATOM 0 HD21 LEU B 12 2.263 -11.117 -18.197 1.00 0.00 H new ATOM 0 HD22 LEU B 12 1.127 -9.780 -18.497 1.00 0.00 H new ATOM 0 HD23 LEU B 12 2.186 -9.744 -17.067 1.00 0.00 H new ATOM 682 N GLY B 13 -0.703 -7.390 -14.469 1.00 0.00 N ATOM 683 CA GLY B 13 -1.632 -6.473 -13.748 1.00 0.00 C ATOM 684 C GLY B 13 -2.743 -6.021 -14.696 1.00 0.00 C ATOM 685 O GLY B 13 -3.902 -6.329 -14.501 1.00 0.00 O ATOM 0 H GLY B 13 -0.092 -6.941 -15.151 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -2.061 -6.979 -12.883 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -1.086 -5.608 -13.372 1.00 0.00 H new ATOM 689 N LYS B 14 -2.400 -5.294 -15.726 1.00 0.00 N ATOM 690 CA LYS B 14 -3.437 -4.825 -16.685 1.00 0.00 C ATOM 691 C LYS B 14 -2.777 -4.211 -17.925 1.00 0.00 C ATOM 692 O LYS B 14 -2.410 -4.907 -18.850 1.00 0.00 O ATOM 693 CB LYS B 14 -4.245 -3.775 -15.920 1.00 0.00 C ATOM 694 CG LYS B 14 -5.464 -4.438 -15.275 1.00 0.00 C ATOM 695 CD LYS B 14 -5.352 -4.340 -13.751 1.00 0.00 C ATOM 696 CE LYS B 14 -6.285 -5.366 -13.104 1.00 0.00 C ATOM 697 NZ LYS B 14 -6.876 -4.662 -11.932 1.00 0.00 N ATOM 0 H LYS B 14 -1.446 -5.006 -15.943 1.00 0.00 H new ATOM 0 HA LYS B 14 -4.069 -5.639 -17.039 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -3.624 -3.309 -15.155 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -4.565 -2.983 -16.597 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -6.378 -3.952 -15.615 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -5.527 -5.483 -15.579 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -4.323 -4.520 -13.439 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -5.614 -3.335 -13.420 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -7.058 -5.691 -13.800 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -5.739 -6.257 -12.795 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -7.529 -5.302 -11.436 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -6.117 -4.370 -11.284 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -7.396 -3.822 -12.257 1.00 0.00 H new ATOM 711 N LYS B 15 -2.626 -2.917 -17.953 1.00 0.00 N ATOM 712 CA LYS B 15 -1.992 -2.266 -19.134 1.00 0.00 C ATOM 713 C LYS B 15 -1.183 -1.042 -18.681 1.00 0.00 C ATOM 714 O LYS B 15 -1.660 -0.236 -17.907 1.00 0.00 O ATOM 715 CB LYS B 15 -3.179 -1.883 -20.042 1.00 0.00 C ATOM 716 CG LYS B 15 -3.107 -0.406 -20.455 1.00 0.00 C ATOM 717 CD LYS B 15 -4.308 -0.064 -21.339 1.00 0.00 C ATOM 718 CE LYS B 15 -5.041 1.146 -20.756 1.00 0.00 C ATOM 719 NZ LYS B 15 -6.173 1.396 -21.693 1.00 0.00 N ATOM 0 H LYS B 15 -2.914 -2.281 -17.209 1.00 0.00 H new ATOM 0 HA LYS B 15 -1.287 -2.909 -19.661 1.00 0.00 H new ATOM 0 HB2 LYS B 15 -3.178 -2.513 -20.932 1.00 0.00 H new ATOM 0 HB3 LYS B 15 -4.116 -2.072 -19.519 1.00 0.00 H new ATOM 0 HG2 LYS B 15 -3.101 0.230 -19.570 1.00 0.00 H new ATOM 0 HG3 LYS B 15 -2.179 -0.213 -20.993 1.00 0.00 H new ATOM 0 HD2 LYS B 15 -3.976 0.153 -22.354 1.00 0.00 H new ATOM 0 HD3 LYS B 15 -4.983 -0.917 -21.400 1.00 0.00 H new ATOM 0 HE2 LYS B 15 -5.401 0.942 -19.747 1.00 0.00 H new ATOM 0 HE3 LYS B 15 -4.383 2.013 -20.691 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 -6.725 2.213 -21.361 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 -5.800 1.594 -22.643 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 -6.785 0.556 -21.729 1.00 0.00 H new ATOM 733 N PRO B 16 0.018 -0.948 -19.186 1.00 0.00 N ATOM 734 CA PRO B 16 0.907 0.187 -18.833 1.00 0.00 C ATOM 735 C PRO B 16 0.424 1.475 -19.502 1.00 0.00 C ATOM 736 O PRO B 16 -0.199 1.450 -20.545 1.00 0.00 O ATOM 737 CB PRO B 16 2.265 -0.239 -19.386 1.00 0.00 C ATOM 738 CG PRO B 16 1.951 -1.201 -20.487 1.00 0.00 C ATOM 739 CD PRO B 16 0.655 -1.879 -20.123 1.00 0.00 C ATOM 0 HA PRO B 16 0.933 0.395 -17.763 1.00 0.00 H new ATOM 0 HB2 PRO B 16 2.826 0.618 -19.759 1.00 0.00 H new ATOM 0 HB3 PRO B 16 2.876 -0.708 -18.614 1.00 0.00 H new ATOM 0 HG2 PRO B 16 1.859 -0.680 -21.440 1.00 0.00 H new ATOM 0 HG3 PRO B 16 2.751 -1.933 -20.600 1.00 0.00 H new ATOM 0 HD2 PRO B 16 0.033 -2.049 -21.002 1.00 0.00 H new ATOM 0 HD3 PRO B 16 0.829 -2.852 -19.663 1.00 0.00 H new ATOM 747 N ILE B 17 0.712 2.602 -18.911 1.00 0.00 N ATOM 748 CA ILE B 17 0.276 3.893 -19.509 1.00 0.00 C ATOM 749 C ILE B 17 1.429 4.895 -19.449 1.00 0.00 C ATOM 750 O ILE B 17 2.520 4.567 -19.038 1.00 0.00 O ATOM 751 CB ILE B 17 -0.888 4.386 -18.648 1.00 0.00 C ATOM 752 CG1 ILE B 17 -1.801 3.220 -18.245 1.00 0.00 C ATOM 753 CG2 ILE B 17 -1.704 5.409 -19.441 1.00 0.00 C ATOM 754 CD1 ILE B 17 -2.539 3.587 -16.956 1.00 0.00 C ATOM 0 H ILE B 17 1.232 2.683 -18.037 1.00 0.00 H new ATOM 0 HA ILE B 17 -0.021 3.779 -20.551 1.00 0.00 H new ATOM 0 HB ILE B 17 -0.483 4.842 -17.745 1.00 0.00 H new ATOM 0 HG12 ILE B 17 -2.515 3.009 -19.041 1.00 0.00 H new ATOM 0 HG13 ILE B 17 -1.212 2.315 -18.097 1.00 0.00 H new ATOM 0 HG21 ILE B 17 -2.535 5.763 -18.831 1.00 0.00 H new ATOM 0 HG22 ILE B 17 -1.067 6.251 -19.711 1.00 0.00 H new ATOM 0 HG23 ILE B 17 -2.092 4.942 -20.346 1.00 0.00 H new ATOM 0 HD11 ILE B 17 -3.190 2.764 -16.663 1.00 0.00 H new ATOM 0 HD12 ILE B 17 -1.815 3.777 -16.164 1.00 0.00 H new ATOM 0 HD13 ILE B 17 -3.138 4.482 -17.122 1.00 0.00 H new ATOM 766 N TYR B 18 1.201 6.113 -19.849 1.00 0.00 N ATOM 767 CA TYR B 18 2.295 7.125 -19.802 1.00 0.00 C ATOM 768 C TYR B 18 1.740 8.522 -20.095 1.00 0.00 C ATOM 769 O TYR B 18 1.800 9.004 -21.209 1.00 0.00 O ATOM 770 CB TYR B 18 3.281 6.693 -20.888 1.00 0.00 C ATOM 771 CG TYR B 18 4.587 6.281 -20.247 1.00 0.00 C ATOM 772 CD1 TYR B 18 5.528 7.253 -19.891 1.00 0.00 C ATOM 773 CD2 TYR B 18 4.859 4.927 -20.012 1.00 0.00 C ATOM 774 CE1 TYR B 18 6.739 6.874 -19.299 1.00 0.00 C ATOM 775 CE2 TYR B 18 6.069 4.548 -19.420 1.00 0.00 C ATOM 776 CZ TYR B 18 7.010 5.522 -19.063 1.00 0.00 C ATOM 777 OH TYR B 18 8.203 5.148 -18.481 1.00 0.00 O ATOM 0 H TYR B 18 0.308 6.453 -20.206 1.00 0.00 H new ATOM 0 HA TYR B 18 2.769 7.177 -18.822 1.00 0.00 H new ATOM 0 HB2 TYR B 18 2.867 5.863 -21.461 1.00 0.00 H new ATOM 0 HB3 TYR B 18 3.449 7.511 -21.588 1.00 0.00 H new ATOM 0 HD1 TYR B 18 5.320 8.297 -20.073 1.00 0.00 H new ATOM 0 HD2 TYR B 18 4.134 4.175 -20.288 1.00 0.00 H new ATOM 0 HE1 TYR B 18 7.464 7.626 -19.024 1.00 0.00 H new ATOM 0 HE2 TYR B 18 6.277 3.504 -19.238 1.00 0.00 H new ATOM 0 HH TYR B 18 8.230 4.173 -18.388 1.00 0.00 H new ATOM 787 N LYS B 19 1.201 9.175 -19.101 1.00 0.00 N ATOM 788 CA LYS B 19 0.644 10.541 -19.320 1.00 0.00 C ATOM 789 C LYS B 19 0.503 11.271 -17.982 1.00 0.00 C ATOM 790 O LYS B 19 -0.402 11.011 -17.216 1.00 0.00 O ATOM 791 CB LYS B 19 -0.729 10.312 -19.954 1.00 0.00 C ATOM 792 CG LYS B 19 -0.892 11.232 -21.166 1.00 0.00 C ATOM 793 CD LYS B 19 -1.240 10.395 -22.399 1.00 0.00 C ATOM 794 CE LYS B 19 -2.582 9.693 -22.178 1.00 0.00 C ATOM 795 NZ LYS B 19 -3.482 10.246 -23.229 1.00 0.00 N ATOM 0 H LYS B 19 1.122 8.822 -18.147 1.00 0.00 H new ATOM 0 HA LYS B 19 1.286 11.154 -19.952 1.00 0.00 H new ATOM 0 HB2 LYS B 19 -0.831 9.270 -20.258 1.00 0.00 H new ATOM 0 HB3 LYS B 19 -1.515 10.510 -19.226 1.00 0.00 H new ATOM 0 HG2 LYS B 19 -1.677 11.964 -20.977 1.00 0.00 H new ATOM 0 HG3 LYS B 19 0.029 11.789 -21.340 1.00 0.00 H new ATOM 0 HD2 LYS B 19 -1.292 11.033 -23.281 1.00 0.00 H new ATOM 0 HD3 LYS B 19 -0.458 9.658 -22.584 1.00 0.00 H new ATOM 0 HE2 LYS B 19 -2.482 8.612 -22.272 1.00 0.00 H new ATOM 0 HE3 LYS B 19 -2.972 9.891 -21.180 1.00 0.00 H new ATOM 0 HZ1 LYS B 19 -4.423 9.813 -23.143 1.00 0.00 H new ATOM 0 HZ2 LYS B 19 -3.563 11.276 -23.110 1.00 0.00 H new ATOM 0 HZ3 LYS B 19 -3.089 10.036 -24.169 1.00 0.00 H new ATOM 809 N LYS B 20 1.395 12.184 -17.697 1.00 0.00 N ATOM 810 CA LYS B 20 1.319 12.934 -16.408 1.00 0.00 C ATOM 811 C LYS B 20 2.609 13.733 -16.186 1.00 0.00 C ATOM 812 O LYS B 20 3.695 13.271 -16.474 1.00 0.00 O ATOM 813 CB LYS B 20 1.153 11.857 -15.327 1.00 0.00 C ATOM 814 CG LYS B 20 1.600 12.402 -13.967 1.00 0.00 C ATOM 815 CD LYS B 20 0.995 13.789 -13.747 1.00 0.00 C ATOM 816 CE LYS B 20 0.131 13.776 -12.483 1.00 0.00 C ATOM 817 NZ LYS B 20 1.012 13.218 -11.420 1.00 0.00 N ATOM 0 H LYS B 20 2.174 12.443 -18.302 1.00 0.00 H new ATOM 0 HA LYS B 20 0.497 13.650 -16.393 1.00 0.00 H new ATOM 0 HB2 LYS B 20 0.111 11.540 -15.276 1.00 0.00 H new ATOM 0 HB3 LYS B 20 1.742 10.977 -15.586 1.00 0.00 H new ATOM 0 HG2 LYS B 20 1.285 11.726 -13.172 1.00 0.00 H new ATOM 0 HG3 LYS B 20 2.688 12.458 -13.926 1.00 0.00 H new ATOM 0 HD2 LYS B 20 1.787 14.532 -13.651 1.00 0.00 H new ATOM 0 HD3 LYS B 20 0.392 14.075 -14.609 1.00 0.00 H new ATOM 0 HE2 LYS B 20 -0.209 14.779 -12.227 1.00 0.00 H new ATOM 0 HE3 LYS B 20 -0.760 13.163 -12.620 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 0.774 13.656 -10.507 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 0.872 12.189 -11.358 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 2.006 13.419 -11.652 1.00 0.00 H new