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 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+ -144:sc= -0.5 (180deg=-1.26) USER MOD Single : A 20 LYS NZ :NH3+ -138:sc= -0.257 (180deg=-1.74!) 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+ -138:sc= -0.573 (180deg=-1.23) USER MOD Single : B 20 LYS NZ :NH3+ -139:sc= -0.254 (180deg=-1.58!) USER MOD ----------------------------------------------------------------- ATOM 188 N LEU A 12 -4.668 -9.660 -18.764 1.00 0.00 N ATOM 189 CA LEU A 12 -3.862 -8.641 -18.033 1.00 0.00 C ATOM 190 C LEU A 12 -2.701 -8.153 -18.906 1.00 0.00 C ATOM 191 O LEU A 12 -2.019 -8.934 -19.540 1.00 0.00 O ATOM 192 CB LEU A 12 -3.333 -9.369 -16.797 1.00 0.00 C ATOM 193 CG LEU A 12 -4.504 -9.772 -15.901 1.00 0.00 C ATOM 194 CD1 LEU A 12 -4.121 -11.010 -15.085 1.00 0.00 C ATOM 195 CD2 LEU A 12 -4.838 -8.621 -14.950 1.00 0.00 C ATOM 0 HA LEU A 12 -4.450 -7.762 -17.770 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.769 -10.253 -17.096 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.647 -8.724 -16.248 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.373 -9.998 -16.520 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.956 -11.297 -14.446 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.882 -11.831 -15.761 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.252 -10.784 -14.467 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.673 -8.908 -14.311 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.969 -8.396 -14.332 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.111 -7.738 -15.529 1.00 0.00 H new ATOM 207 N GLY A 13 -2.473 -6.869 -18.943 1.00 0.00 N ATOM 208 CA GLY A 13 -1.358 -6.334 -19.774 1.00 0.00 C ATOM 209 C GLY A 13 -0.032 -6.521 -19.034 1.00 0.00 C ATOM 210 O GLY A 13 0.719 -7.436 -19.310 1.00 0.00 O ATOM 0 H GLY A 13 -3.010 -6.167 -18.434 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.326 -6.850 -20.734 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.523 -5.277 -19.985 1.00 0.00 H new ATOM 214 N LYS A 14 0.262 -5.662 -18.096 1.00 0.00 N ATOM 215 CA LYS A 14 1.538 -5.793 -17.340 1.00 0.00 C ATOM 216 C LYS A 14 1.548 -4.836 -16.146 1.00 0.00 C ATOM 217 O LYS A 14 1.080 -5.161 -15.073 1.00 0.00 O ATOM 218 CB LYS A 14 2.634 -5.427 -18.342 1.00 0.00 C ATOM 219 CG LYS A 14 3.214 -6.703 -18.954 1.00 0.00 C ATOM 220 CD LYS A 14 3.066 -6.653 -20.476 1.00 0.00 C ATOM 221 CE LYS A 14 3.666 -7.920 -21.089 1.00 0.00 C ATOM 222 NZ LYS A 14 5.095 -7.586 -21.340 1.00 0.00 N ATOM 0 H LYS A 14 -0.327 -4.876 -17.821 1.00 0.00 H new ATOM 0 HA LYS A 14 1.679 -6.796 -16.937 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.226 -4.788 -19.125 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.421 -4.859 -17.845 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.265 -6.803 -18.683 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.698 -7.577 -18.556 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.014 -6.568 -20.747 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.569 -5.771 -20.872 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.572 -8.769 -20.412 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.156 -8.191 -22.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.575 -8.407 -21.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.153 -6.779 -21.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.557 -7.338 -20.442 1.00 0.00 H new ATOM 236 N LYS A 15 2.081 -3.660 -16.321 1.00 0.00 N ATOM 237 CA LYS A 15 2.123 -2.683 -15.195 1.00 0.00 C ATOM 238 C LYS A 15 1.598 -1.320 -15.656 1.00 0.00 C ATOM 239 O LYS A 15 2.103 -0.750 -16.604 1.00 0.00 O ATOM 240 CB LYS A 15 3.599 -2.587 -14.812 1.00 0.00 C ATOM 241 CG LYS A 15 4.038 -3.887 -14.135 1.00 0.00 C ATOM 242 CD LYS A 15 4.638 -3.572 -12.763 1.00 0.00 C ATOM 243 CE LYS A 15 3.646 -3.967 -11.668 1.00 0.00 C ATOM 244 NZ LYS A 15 4.479 -4.179 -10.452 1.00 0.00 N ATOM 0 H LYS A 15 2.490 -3.331 -17.196 1.00 0.00 H new ATOM 0 HA LYS A 15 1.502 -2.994 -14.355 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.205 -2.405 -15.700 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.757 -1.744 -14.140 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.186 -4.558 -14.026 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.772 -4.402 -14.755 1.00 0.00 H new ATOM 0 HD2 LYS A 15 5.575 -4.113 -12.632 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.871 -2.509 -12.691 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.904 -3.185 -11.507 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.102 -4.872 -11.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 3.868 -4.453 -9.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 5.172 -4.934 -10.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.980 -3.299 -10.217 1.00 0.00 H new ATOM 258 N PRO A 16 0.596 -0.840 -14.968 1.00 0.00 N ATOM 259 CA PRO A 16 -0.005 0.471 -15.312 1.00 0.00 C ATOM 260 C PRO A 16 0.931 1.612 -14.901 1.00 0.00 C ATOM 261 O PRO A 16 1.067 1.927 -13.736 1.00 0.00 O ATOM 262 CB PRO A 16 -1.291 0.502 -14.492 1.00 0.00 C ATOM 263 CG PRO A 16 -1.041 -0.422 -13.342 1.00 0.00 C ATOM 264 CD PRO A 16 -0.064 -1.467 -13.817 1.00 0.00 C ATOM 0 HA PRO A 16 -0.183 0.594 -16.380 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.514 1.511 -14.146 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.145 0.172 -15.084 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -0.637 0.124 -12.490 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.970 -0.886 -13.011 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.653 -1.726 -13.038 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -0.572 -2.388 -14.102 1.00 0.00 H new ATOM 272 N ILE A 17 1.577 2.233 -15.849 1.00 0.00 N ATOM 273 CA ILE A 17 2.503 3.353 -15.512 1.00 0.00 C ATOM 274 C ILE A 17 1.747 4.684 -15.509 1.00 0.00 C ATOM 275 O ILE A 17 0.556 4.733 -15.743 1.00 0.00 O ATOM 276 CB ILE A 17 3.561 3.341 -16.610 1.00 0.00 C ATOM 277 CG1 ILE A 17 4.004 1.902 -16.886 1.00 0.00 C ATOM 278 CG2 ILE A 17 4.768 4.169 -16.167 1.00 0.00 C ATOM 279 CD1 ILE A 17 3.386 1.420 -18.200 1.00 0.00 C ATOM 0 H ILE A 17 1.504 2.014 -16.843 1.00 0.00 H new ATOM 0 HA ILE A 17 2.944 3.237 -14.522 1.00 0.00 H new ATOM 0 HB ILE A 17 3.139 3.769 -17.519 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.091 1.850 -16.943 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.696 1.252 -16.067 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.524 4.160 -16.953 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.455 5.196 -15.977 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.187 3.743 -15.256 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.702 0.395 -18.396 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.299 1.457 -18.126 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.716 2.064 -19.015 1.00 0.00 H new ATOM 291 N TYR A 18 2.430 5.764 -15.246 1.00 0.00 N ATOM 292 CA TYR A 18 1.750 7.091 -15.229 1.00 0.00 C ATOM 293 C TYR A 18 2.774 8.212 -15.430 1.00 0.00 C ATOM 294 O TYR A 18 2.997 9.025 -14.555 1.00 0.00 O ATOM 295 CB TYR A 18 1.111 7.191 -13.843 1.00 0.00 C ATOM 296 CG TYR A 18 -0.260 7.810 -13.964 1.00 0.00 C ATOM 297 CD1 TYR A 18 -1.242 7.191 -14.749 1.00 0.00 C ATOM 298 CD2 TYR A 18 -0.552 9.003 -13.291 1.00 0.00 C ATOM 299 CE1 TYR A 18 -2.513 7.766 -14.861 1.00 0.00 C ATOM 300 CE2 TYR A 18 -1.823 9.578 -13.404 1.00 0.00 C ATOM 301 CZ TYR A 18 -2.804 8.959 -14.189 1.00 0.00 C ATOM 302 OH TYR A 18 -4.058 9.525 -14.299 1.00 0.00 O ATOM 0 H TYR A 18 3.429 5.786 -15.042 1.00 0.00 H new ATOM 0 HA TYR A 18 1.012 7.188 -16.026 1.00 0.00 H new ATOM 0 HB2 TYR A 18 1.036 6.201 -13.393 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.737 7.794 -13.185 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.018 6.270 -15.267 1.00 0.00 H new ATOM 0 HD2 TYR A 18 0.204 9.480 -12.685 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.270 7.289 -15.466 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.047 10.499 -12.886 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.093 10.349 -13.769 1.00 0.00 H new ATOM 312 N LYS A 19 3.397 8.260 -16.576 1.00 0.00 N ATOM 313 CA LYS A 19 4.405 9.328 -16.831 1.00 0.00 C ATOM 314 C LYS A 19 4.204 9.922 -18.228 1.00 0.00 C ATOM 315 O LYS A 19 3.792 9.243 -19.148 1.00 0.00 O ATOM 316 CB LYS A 19 5.759 8.624 -16.737 1.00 0.00 C ATOM 317 CG LYS A 19 6.650 9.363 -15.737 1.00 0.00 C ATOM 318 CD LYS A 19 6.374 8.843 -14.325 1.00 0.00 C ATOM 319 CE LYS A 19 7.482 9.314 -13.380 1.00 0.00 C ATOM 320 NZ LYS A 19 7.199 10.758 -13.147 1.00 0.00 N ATOM 0 H LYS A 19 3.252 7.607 -17.346 1.00 0.00 H new ATOM 0 HA LYS A 19 4.324 10.152 -16.122 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.622 7.589 -16.423 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.237 8.599 -17.716 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.700 9.216 -15.991 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.458 10.435 -15.785 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.406 9.204 -13.976 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.325 7.754 -14.330 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.469 8.753 -12.445 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.467 9.171 -13.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.096 11.280 -13.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.644 11.136 -13.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.660 10.868 -12.264 1.00 0.00 H new ATOM 334 N LYS A 20 4.496 11.184 -18.393 1.00 0.00 N ATOM 335 CA LYS A 20 4.324 11.823 -19.728 1.00 0.00 C ATOM 336 C LYS A 20 4.594 13.327 -19.631 1.00 0.00 C ATOM 337 O LYS A 20 3.721 14.103 -19.297 1.00 0.00 O ATOM 338 CB LYS A 20 2.867 11.560 -20.114 1.00 0.00 C ATOM 339 CG LYS A 20 2.460 12.497 -21.252 1.00 0.00 C ATOM 340 CD LYS A 20 1.637 11.723 -22.282 1.00 0.00 C ATOM 341 CE LYS A 20 2.551 11.250 -23.416 1.00 0.00 C ATOM 342 NZ LYS A 20 3.029 12.500 -24.069 1.00 0.00 N ATOM 0 H LYS A 20 4.847 11.800 -17.660 1.00 0.00 H new ATOM 0 HA LYS A 20 5.016 11.423 -20.469 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.744 10.522 -20.423 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.218 11.715 -19.252 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.879 13.332 -20.860 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.347 12.920 -21.724 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.154 10.868 -21.809 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.844 12.356 -22.680 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.384 10.661 -23.032 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.011 10.617 -24.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.014 12.380 -25.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.407 13.290 -23.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.000 12.705 -23.758 1.00 0.00 H new ATOM 663 N LEU B 12 0.531 -10.528 -14.186 1.00 0.00 N ATOM 664 CA LEU B 12 0.213 -9.360 -15.056 1.00 0.00 C ATOM 665 C LEU B 12 -0.608 -8.325 -14.280 1.00 0.00 C ATOM 666 O LEU B 12 -1.539 -8.660 -13.575 1.00 0.00 O ATOM 667 CB LEU B 12 -0.608 -9.939 -16.208 1.00 0.00 C ATOM 668 CG LEU B 12 0.256 -10.907 -17.018 1.00 0.00 C ATOM 669 CD1 LEU B 12 -0.637 -11.953 -17.687 1.00 0.00 C ATOM 670 CD2 LEU B 12 1.022 -10.130 -18.091 1.00 0.00 C ATOM 0 HA LEU B 12 1.111 -8.852 -15.407 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -1.485 -10.457 -15.819 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -0.971 -9.136 -16.849 1.00 0.00 H new ATOM 0 HG LEU B 12 0.963 -11.405 -16.354 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -0.021 -12.642 -18.264 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -1.183 -12.507 -16.924 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -1.345 -11.456 -18.351 1.00 0.00 H new ATOM 0 HD21 LEU B 12 1.638 -10.819 -18.669 1.00 0.00 H new ATOM 0 HD22 LEU B 12 0.315 -9.632 -18.754 1.00 0.00 H new ATOM 0 HD23 LEU B 12 1.660 -9.385 -17.615 1.00 0.00 H new ATOM 682 N GLY B 13 -0.270 -7.071 -14.406 1.00 0.00 N ATOM 683 CA GLY B 13 -1.030 -6.018 -13.676 1.00 0.00 C ATOM 684 C GLY B 13 -2.330 -5.713 -14.422 1.00 0.00 C ATOM 685 O GLY B 13 -3.389 -6.183 -14.060 1.00 0.00 O ATOM 0 H GLY B 13 0.499 -6.730 -14.983 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -1.250 -6.351 -12.662 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -0.427 -5.114 -13.590 1.00 0.00 H new ATOM 689 N LYS B 14 -2.256 -4.932 -15.466 1.00 0.00 N ATOM 690 CA LYS B 14 -3.488 -4.600 -16.235 1.00 0.00 C ATOM 691 C LYS B 14 -3.125 -3.881 -17.536 1.00 0.00 C ATOM 692 O LYS B 14 -2.868 -4.502 -18.549 1.00 0.00 O ATOM 693 CB LYS B 14 -4.298 -3.685 -15.315 1.00 0.00 C ATOM 694 CG LYS B 14 -5.349 -4.511 -14.569 1.00 0.00 C ATOM 695 CD LYS B 14 -5.152 -4.346 -13.061 1.00 0.00 C ATOM 696 CE LYS B 14 -6.215 -5.155 -12.314 1.00 0.00 C ATOM 697 NZ LYS B 14 -7.360 -4.218 -12.145 1.00 0.00 N ATOM 0 H LYS B 14 -1.397 -4.510 -15.819 1.00 0.00 H new ATOM 0 HA LYS B 14 -4.051 -5.490 -16.517 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -3.637 -3.190 -14.603 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -4.782 -2.902 -15.898 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -6.350 -4.187 -14.853 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -5.264 -5.562 -14.845 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -4.156 -4.683 -12.775 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -5.223 -3.293 -12.788 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -6.508 -6.039 -12.880 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -5.843 -5.502 -11.350 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -8.131 -4.700 -11.640 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -7.052 -3.389 -11.597 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -7.697 -3.910 -13.079 1.00 0.00 H new ATOM 711 N LYS B 15 -3.103 -2.579 -17.519 1.00 0.00 N ATOM 712 CA LYS B 15 -2.758 -1.821 -18.756 1.00 0.00 C ATOM 713 C LYS B 15 -1.692 -0.763 -18.448 1.00 0.00 C ATOM 714 O LYS B 15 -1.883 0.077 -17.593 1.00 0.00 O ATOM 715 CB LYS B 15 -4.064 -1.155 -19.188 1.00 0.00 C ATOM 716 CG LYS B 15 -5.031 -2.218 -19.714 1.00 0.00 C ATOM 717 CD LYS B 15 -5.478 -1.847 -21.130 1.00 0.00 C ATOM 718 CE LYS B 15 -4.776 -2.755 -22.141 1.00 0.00 C ATOM 719 NZ LYS B 15 -5.654 -2.739 -23.345 1.00 0.00 N ATOM 0 H LYS B 15 -3.309 -2.005 -16.702 1.00 0.00 H new ATOM 0 HA LYS B 15 -2.351 -2.465 -19.536 1.00 0.00 H new ATOM 0 HB2 LYS B 15 -4.511 -0.627 -18.346 1.00 0.00 H new ATOM 0 HB3 LYS B 15 -3.867 -0.413 -19.962 1.00 0.00 H new ATOM 0 HG2 LYS B 15 -4.547 -3.195 -19.718 1.00 0.00 H new ATOM 0 HG3 LYS B 15 -5.897 -2.294 -19.056 1.00 0.00 H new ATOM 0 HD2 LYS B 15 -6.559 -1.952 -21.221 1.00 0.00 H new ATOM 0 HD3 LYS B 15 -5.240 -0.803 -21.336 1.00 0.00 H new ATOM 0 HE2 LYS B 15 -3.777 -2.387 -22.376 1.00 0.00 H new ATOM 0 HE3 LYS B 15 -4.660 -3.766 -21.750 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 -5.239 -3.340 -24.085 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 -6.596 -3.101 -23.093 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 -5.741 -1.765 -23.699 1.00 0.00 H new ATOM 733 N PRO B 16 -0.601 -0.841 -19.163 1.00 0.00 N ATOM 734 CA PRO B 16 0.508 0.124 -18.964 1.00 0.00 C ATOM 735 C PRO B 16 0.133 1.494 -19.536 1.00 0.00 C ATOM 736 O PRO B 16 0.112 1.694 -20.734 1.00 0.00 O ATOM 737 CB PRO B 16 1.664 -0.494 -19.747 1.00 0.00 C ATOM 738 CG PRO B 16 1.015 -1.356 -20.783 1.00 0.00 C ATOM 739 CD PRO B 16 -0.300 -1.823 -20.211 1.00 0.00 C ATOM 0 HA PRO B 16 0.750 0.289 -17.914 1.00 0.00 H new ATOM 0 HB2 PRO B 16 2.285 0.275 -20.206 1.00 0.00 H new ATOM 0 HB3 PRO B 16 2.312 -1.080 -19.096 1.00 0.00 H new ATOM 0 HG2 PRO B 16 0.857 -0.797 -21.705 1.00 0.00 H new ATOM 0 HG3 PRO B 16 1.651 -2.206 -21.030 1.00 0.00 H new ATOM 0 HD2 PRO B 16 -1.080 -1.846 -20.972 1.00 0.00 H new ATOM 0 HD3 PRO B 16 -0.222 -2.831 -19.803 1.00 0.00 H new ATOM 747 N ILE B 17 -0.162 2.441 -18.687 1.00 0.00 N ATOM 748 CA ILE B 17 -0.536 3.797 -19.182 1.00 0.00 C ATOM 749 C ILE B 17 0.712 4.671 -19.326 1.00 0.00 C ATOM 750 O ILE B 17 1.818 4.238 -19.068 1.00 0.00 O ATOM 751 CB ILE B 17 -1.468 4.369 -18.119 1.00 0.00 C ATOM 752 CG1 ILE B 17 -2.472 3.297 -17.685 1.00 0.00 C ATOM 753 CG2 ILE B 17 -2.223 5.569 -18.693 1.00 0.00 C ATOM 754 CD1 ILE B 17 -2.082 2.763 -16.306 1.00 0.00 C ATOM 0 H ILE B 17 -0.160 2.334 -17.673 1.00 0.00 H new ATOM 0 HA ILE B 17 -1.013 3.758 -20.161 1.00 0.00 H new ATOM 0 HB ILE B 17 -0.880 4.686 -17.257 1.00 0.00 H new ATOM 0 HG12 ILE B 17 -3.478 3.717 -17.653 1.00 0.00 H new ATOM 0 HG13 ILE B 17 -2.489 2.484 -18.411 1.00 0.00 H new ATOM 0 HG21 ILE B 17 -2.889 5.977 -17.933 1.00 0.00 H new ATOM 0 HG22 ILE B 17 -1.510 6.334 -19.000 1.00 0.00 H new ATOM 0 HG23 ILE B 17 -2.809 5.252 -19.556 1.00 0.00 H new ATOM 0 HD11 ILE B 17 -2.796 2.000 -15.996 1.00 0.00 H new ATOM 0 HD12 ILE B 17 -1.084 2.328 -16.353 1.00 0.00 H new ATOM 0 HD13 ILE B 17 -2.088 3.580 -15.584 1.00 0.00 H new ATOM 766 N TYR B 18 0.545 5.898 -19.737 1.00 0.00 N ATOM 767 CA TYR B 18 1.723 6.800 -19.897 1.00 0.00 C ATOM 768 C TYR B 18 1.276 8.263 -19.860 1.00 0.00 C ATOM 769 O TYR B 18 1.393 8.982 -20.832 1.00 0.00 O ATOM 770 CB TYR B 18 2.306 6.450 -21.266 1.00 0.00 C ATOM 771 CG TYR B 18 3.813 6.439 -21.184 1.00 0.00 C ATOM 772 CD1 TYR B 18 4.460 5.564 -20.304 1.00 0.00 C ATOM 773 CD2 TYR B 18 4.564 7.305 -21.988 1.00 0.00 C ATOM 774 CE1 TYR B 18 5.858 5.554 -20.228 1.00 0.00 C ATOM 775 CE2 TYR B 18 5.962 7.297 -21.911 1.00 0.00 C ATOM 776 CZ TYR B 18 6.609 6.420 -21.032 1.00 0.00 C ATOM 777 OH TYR B 18 7.987 6.411 -20.956 1.00 0.00 O ATOM 0 H TYR B 18 -0.356 6.316 -19.969 1.00 0.00 H new ATOM 0 HA TYR B 18 2.454 6.672 -19.099 1.00 0.00 H new ATOM 0 HB2 TYR B 18 1.942 5.475 -21.590 1.00 0.00 H new ATOM 0 HB3 TYR B 18 1.977 7.176 -22.010 1.00 0.00 H new ATOM 0 HD1 TYR B 18 3.881 4.896 -19.683 1.00 0.00 H new ATOM 0 HD2 TYR B 18 4.065 7.979 -22.668 1.00 0.00 H new ATOM 0 HE1 TYR B 18 6.357 4.878 -19.549 1.00 0.00 H new ATOM 0 HE2 TYR B 18 6.541 7.967 -22.529 1.00 0.00 H new ATOM 0 HH TYR B 18 8.353 7.071 -21.581 1.00 0.00 H new ATOM 787 N LYS B 19 0.764 8.709 -18.747 1.00 0.00 N ATOM 788 CA LYS B 19 0.310 10.127 -18.649 1.00 0.00 C ATOM 789 C LYS B 19 0.780 10.744 -17.329 1.00 0.00 C ATOM 790 O LYS B 19 0.891 10.072 -16.323 1.00 0.00 O ATOM 791 CB LYS B 19 -1.218 10.058 -18.694 1.00 0.00 C ATOM 792 CG LYS B 19 -1.738 10.977 -19.800 1.00 0.00 C ATOM 793 CD LYS B 19 -1.746 10.222 -21.130 1.00 0.00 C ATOM 794 CE LYS B 19 -2.575 11.000 -22.155 1.00 0.00 C ATOM 795 NZ LYS B 19 -1.714 12.148 -22.554 1.00 0.00 N ATOM 0 H LYS B 19 0.640 8.154 -17.900 1.00 0.00 H new ATOM 0 HA LYS B 19 0.714 10.746 -19.450 1.00 0.00 H new ATOM 0 HB2 LYS B 19 -1.541 9.033 -18.876 1.00 0.00 H new ATOM 0 HB3 LYS B 19 -1.635 10.357 -17.732 1.00 0.00 H new ATOM 0 HG2 LYS B 19 -2.744 11.321 -19.559 1.00 0.00 H new ATOM 0 HG3 LYS B 19 -1.108 11.863 -19.877 1.00 0.00 H new ATOM 0 HD2 LYS B 19 -0.726 10.094 -21.493 1.00 0.00 H new ATOM 0 HD3 LYS B 19 -2.163 9.224 -20.991 1.00 0.00 H new ATOM 0 HE2 LYS B 19 -2.826 10.378 -23.014 1.00 0.00 H new ATOM 0 HE3 LYS B 19 -3.516 11.343 -21.724 1.00 0.00 H new ATOM 0 HZ1 LYS B 19 -2.292 13.010 -22.617 1.00 0.00 H new ATOM 0 HZ2 LYS B 19 -0.966 12.284 -21.845 1.00 0.00 H new ATOM 0 HZ3 LYS B 19 -1.282 11.953 -23.480 1.00 0.00 H new ATOM 809 N LYS B 20 1.057 12.020 -17.326 1.00 0.00 N ATOM 810 CA LYS B 20 1.517 12.682 -16.074 1.00 0.00 C ATOM 811 C LYS B 20 1.909 14.135 -16.360 1.00 0.00 C ATOM 812 O LYS B 20 3.019 14.422 -16.763 1.00 0.00 O ATOM 813 CB LYS B 20 2.737 11.876 -15.621 1.00 0.00 C ATOM 814 CG LYS B 20 3.534 12.683 -14.594 1.00 0.00 C ATOM 815 CD LYS B 20 3.978 11.764 -13.454 1.00 0.00 C ATOM 816 CE LYS B 20 2.981 11.864 -12.298 1.00 0.00 C ATOM 817 NZ LYS B 20 3.094 13.267 -11.814 1.00 0.00 N ATOM 0 H LYS B 20 0.984 12.632 -18.138 1.00 0.00 H new ATOM 0 HA LYS B 20 0.740 12.706 -15.310 1.00 0.00 H new ATOM 0 HB2 LYS B 20 2.418 10.929 -15.186 1.00 0.00 H new ATOM 0 HB3 LYS B 20 3.366 11.637 -16.478 1.00 0.00 H new ATOM 0 HG2 LYS B 20 4.404 13.137 -15.069 1.00 0.00 H new ATOM 0 HG3 LYS B 20 2.924 13.497 -14.202 1.00 0.00 H new ATOM 0 HD2 LYS B 20 4.040 10.734 -13.806 1.00 0.00 H new ATOM 0 HD3 LYS B 20 4.975 12.045 -13.114 1.00 0.00 H new ATOM 0 HE2 LYS B 20 1.967 11.641 -12.631 1.00 0.00 H new ATOM 0 HE3 LYS B 20 3.220 11.153 -11.507 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 3.066 13.279 -10.774 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 3.993 13.676 -12.141 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 2.302 13.828 -12.188 1.00 0.00 H new