USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 352 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 9 MET CE :methyl -164:sc= -0.0376 (180deg=-0.384) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 44:sc= 0.0828 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 1:sc= 0.882 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ -115:sc= 0.0593 (180deg=-0.388) USER MOD Single : A 52 HIS : no HD1:sc= -0.035 X(o=-0.035,f=0) USER MOD Single : A 55 HIS : no HE2:sc= -0.19 X(o=-0.19,f=-0.076) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N MET A 9 5.489 -9.172 4.214 1.00 10.00 N ATOM 141 CA MET A 9 5.468 -9.370 5.675 1.00 10.00 C ATOM 142 C MET A 9 4.327 -8.569 6.320 1.00 10.00 C ATOM 143 O MET A 9 4.022 -7.458 5.889 1.00 50.00 O ATOM 144 CB MET A 9 6.834 -8.982 6.324 1.00 50.00 C ATOM 145 CG MET A 9 7.247 -7.504 6.177 1.00 50.00 C ATOM 146 SD MET A 9 8.835 -7.145 6.966 1.00 50.00 S ATOM 147 CE MET A 9 8.468 -7.438 8.704 1.00 75.00 C ATOM 0 HA MET A 9 5.296 -10.431 5.857 1.00 10.00 H new ATOM 0 HB2 MET A 9 6.793 -9.225 7.386 1.00 50.00 H new ATOM 0 HB3 MET A 9 7.614 -9.604 5.884 1.00 50.00 H new ATOM 0 HG2 MET A 9 7.306 -7.250 5.119 1.00 50.00 H new ATOM 0 HG3 MET A 9 6.476 -6.870 6.615 1.00 50.00 H new ATOM 0 HE1 MET A 9 9.248 -6.991 9.321 1.00 75.00 H new ATOM 0 HE2 MET A 9 7.506 -6.990 8.953 1.00 75.00 H new ATOM 0 HE3 MET A 9 8.428 -8.511 8.891 1.00 75.00 H new ATOM 157 N VAL A 10 3.680 -9.177 7.319 1.00 10.00 N ATOM 158 CA VAL A 10 2.642 -8.522 8.123 1.00 10.00 C ATOM 159 C VAL A 10 3.219 -7.287 8.851 1.00 10.00 C ATOM 160 O VAL A 10 4.208 -7.392 9.582 1.00 50.00 O ATOM 161 CB VAL A 10 2.005 -9.530 9.151 1.00 50.00 C ATOM 162 CG1 VAL A 10 1.005 -10.478 8.457 1.00 50.00 C ATOM 163 CG2 VAL A 10 3.096 -10.333 9.917 1.00 50.00 C ATOM 0 H VAL A 10 3.862 -10.142 7.595 1.00 10.00 H new ATOM 0 HA VAL A 10 1.853 -8.186 7.450 1.00 10.00 H new ATOM 0 HB VAL A 10 1.455 -8.941 9.885 1.00 50.00 H new ATOM 0 HG11 VAL A 10 0.582 -11.162 9.192 1.00 50.00 H new ATOM 0 HG12 VAL A 10 0.205 -9.894 8.003 1.00 50.00 H new ATOM 0 HG13 VAL A 10 1.521 -11.049 7.685 1.00 50.00 H new ATOM 0 HG21 VAL A 10 2.619 -11.018 10.617 1.00 50.00 H new ATOM 0 HG22 VAL A 10 3.696 -10.901 9.206 1.00 50.00 H new ATOM 0 HG23 VAL A 10 3.738 -9.643 10.465 1.00 50.00 H new ATOM 173 N GLY A 11 2.600 -6.122 8.604 1.00 10.00 N ATOM 174 CA GLY A 11 3.097 -4.858 9.121 1.00 10.00 C ATOM 175 C GLY A 11 4.020 -4.120 8.145 1.00 10.00 C ATOM 176 O GLY A 11 4.657 -3.148 8.545 1.00 50.00 O ATOM 0 H GLY A 11 1.751 -6.040 8.045 1.00 10.00 H new ATOM 0 HA2 GLY A 11 2.251 -4.216 9.364 1.00 10.00 H new ATOM 0 HA3 GLY A 11 3.636 -5.041 10.051 1.00 10.00 H new ATOM 180 N ASP A 12 4.117 -4.596 6.879 1.00 10.00 N ATOM 181 CA ASP A 12 5.040 -4.023 5.858 1.00 10.00 C ATOM 182 C ASP A 12 4.778 -2.507 5.671 1.00 10.00 C ATOM 183 O ASP A 12 3.791 -2.122 5.046 1.00 50.00 O ATOM 184 CB ASP A 12 4.850 -4.762 4.497 1.00 50.00 C ATOM 185 CG ASP A 12 5.909 -4.464 3.421 1.00 50.00 C ATOM 186 OD1 ASP A 12 6.904 -3.755 3.693 1.00 50.00 O ATOM 187 OD2 ASP A 12 5.729 -4.912 2.272 1.00 50.00 O ATOM 0 H ASP A 12 3.564 -5.381 6.535 1.00 10.00 H new ATOM 0 HA ASP A 12 6.064 -4.158 6.205 1.00 10.00 H new ATOM 0 HB2 ASP A 12 4.843 -5.836 4.686 1.00 50.00 H new ATOM 0 HB3 ASP A 12 3.870 -4.502 4.097 1.00 50.00 H new ATOM 192 N THR A 13 5.689 -1.664 6.193 1.00 10.00 N ATOM 193 CA THR A 13 5.473 -0.214 6.273 1.00 10.00 C ATOM 194 C THR A 13 5.575 0.413 4.868 1.00 10.00 C ATOM 195 O THR A 13 6.658 0.515 4.290 1.00 50.00 O ATOM 196 CB THR A 13 6.508 0.438 7.242 1.00 50.00 C ATOM 197 OG1 THR A 13 6.451 -0.233 8.519 1.00 50.00 O ATOM 198 CG2 THR A 13 6.265 1.956 7.428 1.00 50.00 C ATOM 0 H THR A 13 6.587 -1.969 6.567 1.00 10.00 H new ATOM 0 HA THR A 13 4.474 -0.028 6.666 1.00 10.00 H new ATOM 0 HB THR A 13 7.498 0.325 6.800 1.00 50.00 H new ATOM 0 HG1 THR A 13 7.101 0.172 9.131 1.00 50.00 H new ATOM 0 HG21 THR A 13 7.011 2.363 8.111 1.00 50.00 H new ATOM 0 HG22 THR A 13 6.344 2.458 6.464 1.00 50.00 H new ATOM 0 HG23 THR A 13 5.269 2.117 7.841 1.00 50.00 H new ATOM 206 N VAL A 14 4.414 0.799 4.325 1.00 10.00 N ATOM 207 CA VAL A 14 4.261 1.295 2.946 1.00 10.00 C ATOM 208 C VAL A 14 3.499 2.628 2.927 1.00 10.00 C ATOM 209 O VAL A 14 3.022 3.107 3.958 1.00 50.00 O ATOM 210 CB VAL A 14 3.501 0.242 2.053 1.00 50.00 C ATOM 211 CG1 VAL A 14 4.313 -1.063 1.919 1.00 50.00 C ATOM 212 CG2 VAL A 14 2.071 -0.027 2.598 1.00 50.00 C ATOM 0 H VAL A 14 3.534 0.776 4.841 1.00 10.00 H new ATOM 0 HA VAL A 14 5.260 1.451 2.538 1.00 10.00 H new ATOM 0 HB VAL A 14 3.395 0.664 1.054 1.00 50.00 H new ATOM 0 HG11 VAL A 14 3.764 -1.771 1.298 1.00 50.00 H new ATOM 0 HG12 VAL A 14 5.276 -0.846 1.458 1.00 50.00 H new ATOM 0 HG13 VAL A 14 4.473 -1.495 2.907 1.00 50.00 H new ATOM 0 HG21 VAL A 14 1.571 -0.757 1.962 1.00 50.00 H new ATOM 0 HG22 VAL A 14 2.136 -0.415 3.614 1.00 50.00 H new ATOM 0 HG23 VAL A 14 1.502 0.903 2.600 1.00 50.00 H new ATOM 222 N TRP A 15 3.426 3.214 1.735 1.00 10.00 N ATOM 223 CA TRP A 15 2.615 4.395 1.430 1.00 10.00 C ATOM 224 C TRP A 15 1.567 3.998 0.390 1.00 10.00 C ATOM 225 O TRP A 15 1.813 3.103 -0.420 1.00 50.00 O ATOM 226 CB TRP A 15 3.518 5.541 0.879 1.00 50.00 C ATOM 227 CG TRP A 15 4.455 6.153 1.907 1.00 50.00 C ATOM 228 CD1 TRP A 15 4.227 6.286 3.245 1.00 50.00 C ATOM 229 CD2 TRP A 15 5.757 6.716 1.674 1.00 50.00 C ATOM 230 NE1 TRP A 15 5.286 6.904 3.851 1.00 50.00 N ATOM 231 CE2 TRP A 15 6.239 7.178 2.912 1.00 50.00 C ATOM 232 CE3 TRP A 15 6.555 6.876 0.545 1.00 50.00 C ATOM 233 CZ2 TRP A 15 7.479 7.794 3.054 1.00 50.00 C ATOM 234 CZ3 TRP A 15 7.791 7.485 0.685 1.00 50.00 C ATOM 235 CH2 TRP A 15 8.241 7.939 1.931 1.00 50.00 C ATOM 0 H TRP A 15 3.945 2.871 0.927 1.00 10.00 H new ATOM 0 HA TRP A 15 2.125 4.758 2.334 1.00 10.00 H new ATOM 0 HB2 TRP A 15 4.111 5.153 0.051 1.00 50.00 H new ATOM 0 HB3 TRP A 15 2.880 6.327 0.474 1.00 50.00 H new ATOM 0 HD1 TRP A 15 3.336 5.951 3.754 1.00 50.00 H new ATOM 0 HE1 TRP A 15 5.353 7.125 4.845 1.00 50.00 H new ATOM 0 HE3 TRP A 15 6.217 6.532 -0.421 1.00 50.00 H new ATOM 0 HZ2 TRP A 15 7.825 8.144 4.016 1.00 50.00 H new ATOM 0 HZ3 TRP A 15 8.420 7.612 -0.184 1.00 50.00 H new ATOM 0 HH2 TRP A 15 9.209 8.413 2.005 1.00 50.00 H new ATOM 246 N VAL A 16 0.406 4.672 0.412 1.00 10.00 N ATOM 247 CA VAL A 16 -0.649 4.477 -0.590 1.00 10.00 C ATOM 248 C VAL A 16 -0.673 5.713 -1.503 1.00 10.00 C ATOM 249 O VAL A 16 -1.018 6.824 -1.077 1.00 50.00 O ATOM 250 CB VAL A 16 -2.065 4.210 0.061 1.00 50.00 C ATOM 251 CG1 VAL A 16 -3.205 4.237 -1.000 1.00 50.00 C ATOM 252 CG2 VAL A 16 -2.050 2.847 0.802 1.00 50.00 C ATOM 0 H VAL A 16 0.175 5.365 1.124 1.00 10.00 H new ATOM 0 HA VAL A 16 -0.425 3.583 -1.172 1.00 10.00 H new ATOM 0 HB VAL A 16 -2.265 5.011 0.773 1.00 50.00 H new ATOM 0 HG11 VAL A 16 -4.161 4.049 -0.512 1.00 50.00 H new ATOM 0 HG12 VAL A 16 -3.230 5.214 -1.483 1.00 50.00 H new ATOM 0 HG13 VAL A 16 -3.023 3.467 -1.749 1.00 50.00 H new ATOM 0 HG21 VAL A 16 -3.027 2.666 1.250 1.00 50.00 H new ATOM 0 HG22 VAL A 16 -1.822 2.050 0.094 1.00 50.00 H new ATOM 0 HG23 VAL A 16 -1.291 2.866 1.584 1.00 50.00 H new ATOM 262 N ARG A 17 -0.222 5.485 -2.747 1.00 10.00 N ATOM 263 CA ARG A 17 -0.099 6.504 -3.781 1.00 10.00 C ATOM 264 C ARG A 17 -1.443 6.639 -4.550 1.00 10.00 C ATOM 265 O ARG A 17 -1.704 5.935 -5.537 1.00 50.00 O ATOM 266 CB ARG A 17 1.084 6.099 -4.713 1.00 50.00 C ATOM 267 CG ARG A 17 1.518 7.186 -5.700 1.00 50.00 C ATOM 268 CD ARG A 17 2.680 6.761 -6.621 1.00 50.00 C ATOM 269 NE ARG A 17 2.311 5.660 -7.539 1.00 50.00 N ATOM 270 CZ ARG A 17 2.988 5.333 -8.661 1.00 50.00 C ATOM 271 NH1 ARG A 17 4.077 6.008 -9.028 1.00 75.00 N ATOM 272 NH2 ARG A 17 2.566 4.322 -9.410 1.00 75.00 N ATOM 0 H ARG A 17 0.073 4.560 -3.061 1.00 10.00 H new ATOM 0 HA ARG A 17 0.115 7.483 -3.352 1.00 10.00 H new ATOM 0 HB2 ARG A 17 1.939 5.825 -4.095 1.00 50.00 H new ATOM 0 HB3 ARG A 17 0.799 5.209 -5.275 1.00 50.00 H new ATOM 0 HG2 ARG A 17 0.663 7.468 -6.315 1.00 50.00 H new ATOM 0 HG3 ARG A 17 1.815 8.074 -5.141 1.00 50.00 H new ATOM 0 HD2 ARG A 17 3.008 7.621 -7.205 1.00 50.00 H new ATOM 0 HD3 ARG A 17 3.527 6.450 -6.010 1.00 50.00 H new ATOM 0 HE ARG A 17 1.485 5.108 -7.307 1.00 50.00 H new ATOM 0 HH11 ARG A 17 4.411 6.785 -8.458 1.00 75.00 H new ATOM 0 HH12 ARG A 17 4.576 5.747 -9.879 1.00 75.00 H new ATOM 0 HH21 ARG A 17 1.735 3.797 -9.137 1.00 75.00 H new ATOM 0 HH22 ARG A 17 3.073 4.070 -10.259 1.00 75.00 H new ATOM 286 N ARG A 18 -2.294 7.542 -4.049 1.00 10.00 N ATOM 287 CA ARG A 18 -3.656 7.788 -4.571 1.00 10.00 C ATOM 288 C ARG A 18 -3.649 9.007 -5.508 1.00 10.00 C ATOM 289 O ARG A 18 -3.194 10.086 -5.109 1.00 50.00 O ATOM 290 CB ARG A 18 -4.620 8.034 -3.380 1.00 50.00 C ATOM 291 CG ARG A 18 -6.070 8.427 -3.770 1.00 50.00 C ATOM 292 CD ARG A 18 -6.934 8.735 -2.536 1.00 50.00 C ATOM 293 NE ARG A 18 -8.304 9.170 -2.880 1.00 75.00 N ATOM 294 CZ ARG A 18 -8.975 10.164 -2.269 1.00 75.00 C ATOM 295 NH1 ARG A 18 -8.412 10.857 -1.285 1.00 75.00 N ATOM 296 NH2 ARG A 18 -10.209 10.464 -2.649 1.00 75.00 N ATOM 0 H ARG A 18 -2.057 8.136 -3.255 1.00 10.00 H new ATOM 0 HA ARG A 18 -3.993 6.919 -5.137 1.00 10.00 H new ATOM 0 HB2 ARG A 18 -4.657 7.130 -2.772 1.00 50.00 H new ATOM 0 HB3 ARG A 18 -4.203 8.823 -2.754 1.00 50.00 H new ATOM 0 HG2 ARG A 18 -6.046 9.299 -4.423 1.00 50.00 H new ATOM 0 HG3 ARG A 18 -6.525 7.616 -4.338 1.00 50.00 H new ATOM 0 HD2 ARG A 18 -6.989 7.846 -1.907 1.00 50.00 H new ATOM 0 HD3 ARG A 18 -6.450 9.513 -1.946 1.00 50.00 H new ATOM 0 HE ARG A 18 -8.777 8.679 -3.639 1.00 75.00 H new ATOM 0 HH11 ARG A 18 -7.462 10.638 -0.986 1.00 75.00 H new ATOM 0 HH12 ARG A 18 -8.930 11.608 -0.829 1.00 75.00 H new ATOM 0 HH21 ARG A 18 -10.651 9.941 -3.405 1.00 75.00 H new ATOM 0 HH22 ARG A 18 -10.716 11.217 -2.185 1.00 75.00 H new ATOM 443 N ARG A 27 -0.627 11.120 -5.571 1.00 10.00 N ATOM 444 CA ARG A 27 -0.101 11.621 -4.292 1.00 10.00 C ATOM 445 C ARG A 27 -0.049 10.489 -3.249 1.00 10.00 C ATOM 446 O ARG A 27 -1.079 9.889 -2.923 1.00 50.00 O ATOM 447 CB ARG A 27 -1.013 12.772 -3.809 1.00 50.00 C ATOM 448 CG ARG A 27 -0.592 13.448 -2.488 1.00 50.00 C ATOM 449 CD ARG A 27 -1.561 14.573 -2.090 1.00 50.00 C ATOM 450 NE ARG A 27 -1.159 15.244 -0.840 1.00 50.00 N ATOM 451 CZ ARG A 27 -1.387 16.530 -0.540 1.00 75.00 C ATOM 452 NH1 ARG A 27 -2.015 17.338 -1.389 1.00 75.00 N ATOM 453 NH2 ARG A 27 -0.971 17.012 0.614 1.00 75.00 N ATOM 0 HA ARG A 27 0.916 11.989 -4.426 1.00 10.00 H new ATOM 0 HB2 ARG A 27 -1.052 13.532 -4.589 1.00 50.00 H new ATOM 0 HB3 ARG A 27 -2.025 12.384 -3.691 1.00 50.00 H new ATOM 0 HG2 ARG A 27 -0.554 12.702 -1.694 1.00 50.00 H new ATOM 0 HG3 ARG A 27 0.414 13.854 -2.592 1.00 50.00 H new ATOM 0 HD2 ARG A 27 -1.611 15.307 -2.894 1.00 50.00 H new ATOM 0 HD3 ARG A 27 -2.563 14.161 -1.972 1.00 50.00 H new ATOM 0 HE ARG A 27 -0.666 14.682 -0.146 1.00 50.00 H new ATOM 0 HH11 ARG A 27 -2.334 16.982 -2.290 1.00 75.00 H new ATOM 0 HH12 ARG A 27 -2.178 18.313 -1.139 1.00 75.00 H new ATOM 0 HH21 ARG A 27 -0.479 16.407 1.272 1.00 75.00 H new ATOM 0 HH22 ARG A 27 -1.141 17.990 0.849 1.00 75.00 H new ATOM 467 N TRP A 28 1.159 10.209 -2.749 1.00 10.00 N ATOM 468 CA TRP A 28 1.398 9.198 -1.702 1.00 10.00 C ATOM 469 C TRP A 28 0.917 9.701 -0.324 1.00 10.00 C ATOM 470 O TRP A 28 0.934 10.906 -0.064 1.00 50.00 O ATOM 471 CB TRP A 28 2.910 8.841 -1.652 1.00 50.00 C ATOM 472 CG TRP A 28 3.805 10.010 -1.288 1.00 50.00 C ATOM 473 CD1 TRP A 28 4.323 10.952 -2.135 1.00 50.00 C ATOM 474 CD2 TRP A 28 4.275 10.362 0.029 1.00 50.00 C ATOM 475 NE1 TRP A 28 5.094 11.843 -1.431 1.00 50.00 N ATOM 476 CE2 TRP A 28 5.077 11.504 -0.102 1.00 50.00 C ATOM 477 CE3 TRP A 28 4.091 9.810 1.296 1.00 50.00 C ATOM 478 CZ2 TRP A 28 5.697 12.107 0.984 1.00 50.00 C ATOM 479 CZ3 TRP A 28 4.701 10.406 2.380 1.00 50.00 C ATOM 480 CH2 TRP A 28 5.500 11.544 2.219 1.00 50.00 C ATOM 0 H TRP A 28 2.009 10.680 -3.059 1.00 10.00 H new ATOM 0 HA TRP A 28 0.826 8.303 -1.948 1.00 10.00 H new ATOM 0 HB2 TRP A 28 3.061 8.041 -0.927 1.00 50.00 H new ATOM 0 HB3 TRP A 28 3.214 8.452 -2.624 1.00 50.00 H new ATOM 0 HD1 TRP A 28 4.150 10.989 -3.200 1.00 50.00 H new ATOM 0 HE1 TRP A 28 5.600 12.633 -1.833 1.00 50.00 H new ATOM 0 HE3 TRP A 28 3.480 8.929 1.427 1.00 50.00 H new ATOM 0 HZ2 TRP A 28 6.311 12.987 0.861 1.00 50.00 H new ATOM 0 HZ3 TRP A 28 4.560 9.989 3.366 1.00 50.00 H new ATOM 0 HH2 TRP A 28 5.971 11.987 3.084 1.00 50.00 H new ATOM 491 N LYS A 29 0.478 8.767 0.541 1.00 10.00 N ATOM 492 CA LYS A 29 0.121 9.053 1.957 1.00 10.00 C ATOM 493 C LYS A 29 0.625 7.916 2.856 1.00 10.00 C ATOM 494 O LYS A 29 0.750 6.784 2.391 1.00 50.00 O ATOM 495 CB LYS A 29 -1.419 9.206 2.113 1.00 50.00 C ATOM 496 CG LYS A 29 -2.041 10.364 1.294 1.00 50.00 C ATOM 497 CD LYS A 29 -3.555 10.526 1.532 1.00 50.00 C ATOM 498 CE LYS A 29 -4.366 9.287 1.116 1.00 50.00 C ATOM 499 NZ LYS A 29 -5.811 9.468 1.405 1.00 75.00 N ATOM 0 H LYS A 29 0.358 7.787 0.283 1.00 10.00 H new ATOM 0 HA LYS A 29 0.594 9.989 2.255 1.00 10.00 H new ATOM 0 HB2 LYS A 29 -1.895 8.272 1.815 1.00 50.00 H new ATOM 0 HB3 LYS A 29 -1.650 9.360 3.167 1.00 50.00 H new ATOM 0 HG2 LYS A 29 -1.537 11.295 1.552 1.00 50.00 H new ATOM 0 HG3 LYS A 29 -1.863 10.188 0.233 1.00 50.00 H new ATOM 0 HD2 LYS A 29 -3.731 10.731 2.588 1.00 50.00 H new ATOM 0 HD3 LYS A 29 -3.914 11.392 0.975 1.00 50.00 H new ATOM 0 HE2 LYS A 29 -4.226 9.099 0.052 1.00 50.00 H new ATOM 0 HE3 LYS A 29 -3.994 8.411 1.646 1.00 50.00 H new ATOM 0 HZ1 LYS A 29 -6.333 8.617 1.114 1.00 75.00 H new ATOM 0 HZ2 LYS A 29 -5.944 9.624 2.425 1.00 75.00 H new ATOM 0 HZ3 LYS A 29 -6.170 10.290 0.879 1.00 75.00 H new ATOM 513 N GLY A 30 0.900 8.211 4.142 1.00 10.00 N ATOM 514 CA GLY A 30 1.357 7.185 5.089 1.00 10.00 C ATOM 515 C GLY A 30 1.335 7.650 6.554 1.00 10.00 C ATOM 516 O GLY A 30 0.973 8.798 6.830 1.00 50.00 O ATOM 0 H GLY A 30 0.813 9.145 4.543 1.00 10.00 H new ATOM 0 HA2 GLY A 30 0.727 6.301 4.987 1.00 10.00 H new ATOM 0 HA3 GLY A 30 2.372 6.885 4.826 1.00 10.00 H new ATOM 520 N PRO A 31 1.729 6.774 7.542 1.00 10.00 N ATOM 521 CA PRO A 31 2.197 5.379 7.296 1.00 10.00 C ATOM 522 C PRO A 31 1.043 4.339 7.180 1.00 10.00 C ATOM 523 O PRO A 31 0.094 4.333 7.975 1.00 50.00 O ATOM 524 CB PRO A 31 3.064 5.101 8.549 1.00 50.00 C ATOM 525 CG PRO A 31 2.385 5.871 9.653 1.00 50.00 C ATOM 526 CD PRO A 31 1.769 7.106 8.997 1.00 50.00 C ATOM 0 HA PRO A 31 2.720 5.286 6.344 1.00 10.00 H new ATOM 0 HB2 PRO A 31 3.106 4.036 8.775 1.00 50.00 H new ATOM 0 HB3 PRO A 31 4.091 5.436 8.404 1.00 50.00 H new ATOM 0 HG2 PRO A 31 1.619 5.264 10.136 1.00 50.00 H new ATOM 0 HG3 PRO A 31 3.100 6.156 10.425 1.00 50.00 H new ATOM 0 HD2 PRO A 31 0.771 7.306 9.386 1.00 50.00 H new ATOM 0 HD3 PRO A 31 2.369 7.996 9.185 1.00 50.00 H new ATOM 534 N TYR A 32 1.140 3.491 6.156 1.00 10.00 N ATOM 535 CA TYR A 32 0.299 2.291 5.970 1.00 10.00 C ATOM 536 C TYR A 32 1.140 1.037 6.221 1.00 10.00 C ATOM 537 O TYR A 32 2.363 1.129 6.333 1.00 50.00 O ATOM 538 CB TYR A 32 -0.309 2.281 4.547 1.00 50.00 C ATOM 539 CG TYR A 32 -1.414 3.324 4.338 1.00 50.00 C ATOM 540 CD1 TYR A 32 -1.123 4.641 3.985 1.00 50.00 C ATOM 541 CD2 TYR A 32 -2.756 2.975 4.507 1.00 50.00 C ATOM 542 CE1 TYR A 32 -2.135 5.570 3.805 1.00 50.00 C ATOM 543 CE2 TYR A 32 -3.759 3.895 4.328 1.00 50.00 C ATOM 544 CZ TYR A 32 -3.448 5.190 3.978 1.00 50.00 C ATOM 545 OH TYR A 32 -4.462 6.112 3.807 1.00 50.00 O ATOM 0 H TYR A 32 1.822 3.616 5.408 1.00 10.00 H new ATOM 0 HA TYR A 32 -0.524 2.306 6.684 1.00 10.00 H new ATOM 0 HB2 TYR A 32 0.485 2.457 3.822 1.00 50.00 H new ATOM 0 HB3 TYR A 32 -0.714 1.290 4.342 1.00 50.00 H new ATOM 0 HD1 TYR A 32 -0.094 4.941 3.850 1.00 50.00 H new ATOM 0 HD2 TYR A 32 -3.009 1.962 4.784 1.00 50.00 H new ATOM 0 HE1 TYR A 32 -1.896 6.587 3.530 1.00 50.00 H new ATOM 0 HE2 TYR A 32 -4.790 3.604 4.461 1.00 50.00 H new ATOM 0 HH TYR A 32 -5.327 5.680 3.965 1.00 50.00 H new ATOM 555 N THR A 33 0.476 -0.132 6.332 1.00 10.00 N ATOM 556 CA THR A 33 1.135 -1.410 6.681 1.00 10.00 C ATOM 557 C THR A 33 0.424 -2.600 6.000 1.00 10.00 C ATOM 558 O THR A 33 -0.720 -2.900 6.320 1.00 50.00 O ATOM 559 CB THR A 33 1.148 -1.615 8.242 1.00 50.00 C ATOM 560 OG1 THR A 33 -0.160 -1.329 8.774 1.00 50.00 O ATOM 561 CG2 THR A 33 2.193 -0.728 8.951 1.00 50.00 C ATOM 0 H THR A 33 -0.529 -0.218 6.183 1.00 10.00 H new ATOM 0 HA THR A 33 2.163 -1.368 6.321 1.00 10.00 H new ATOM 0 HB THR A 33 1.423 -2.653 8.429 1.00 50.00 H new ATOM 0 HG1 THR A 33 -0.843 -1.735 8.200 1.00 50.00 H new ATOM 0 HG21 THR A 33 2.157 -0.911 10.025 1.00 50.00 H new ATOM 0 HG22 THR A 33 3.188 -0.967 8.575 1.00 50.00 H new ATOM 0 HG23 THR A 33 1.973 0.321 8.754 1.00 50.00 H new ATOM 569 N VAL A 34 1.120 -3.272 5.059 1.00 10.00 N ATOM 570 CA VAL A 34 0.604 -4.457 4.348 1.00 10.00 C ATOM 571 C VAL A 34 0.592 -5.682 5.283 1.00 10.00 C ATOM 572 O VAL A 34 1.562 -5.919 6.005 1.00 50.00 O ATOM 573 CB VAL A 34 1.457 -4.775 3.058 1.00 50.00 C ATOM 574 CG1 VAL A 34 0.987 -6.059 2.343 1.00 50.00 C ATOM 575 CG2 VAL A 34 1.456 -3.580 2.082 1.00 50.00 C ATOM 0 H VAL A 34 2.061 -3.005 4.771 1.00 10.00 H new ATOM 0 HA VAL A 34 -0.416 -4.234 4.034 1.00 10.00 H new ATOM 0 HB VAL A 34 2.479 -4.949 3.395 1.00 50.00 H new ATOM 0 HG11 VAL A 34 1.606 -6.233 1.463 1.00 50.00 H new ATOM 0 HG12 VAL A 34 1.076 -6.907 3.022 1.00 50.00 H new ATOM 0 HG13 VAL A 34 -0.053 -5.946 2.038 1.00 50.00 H new ATOM 0 HG21 VAL A 34 2.051 -3.828 1.203 1.00 50.00 H new ATOM 0 HG22 VAL A 34 0.433 -3.360 1.777 1.00 50.00 H new ATOM 0 HG23 VAL A 34 1.883 -2.707 2.575 1.00 50.00 H new ATOM 585 N LEU A 35 -0.527 -6.430 5.271 1.00 10.00 N ATOM 586 CA LEU A 35 -0.675 -7.686 6.040 1.00 10.00 C ATOM 587 C LEU A 35 -0.622 -8.910 5.105 1.00 10.00 C ATOM 588 O LEU A 35 -0.162 -9.983 5.508 1.00 50.00 O ATOM 589 CB LEU A 35 -2.003 -7.689 6.846 1.00 50.00 C ATOM 590 CG LEU A 35 -2.207 -6.506 7.848 1.00 50.00 C ATOM 591 CD1 LEU A 35 -3.503 -6.693 8.665 1.00 50.00 C ATOM 592 CD2 LEU A 35 -0.979 -6.313 8.770 1.00 50.00 C ATOM 0 H LEU A 35 -1.355 -6.183 4.729 1.00 10.00 H new ATOM 0 HA LEU A 35 0.157 -7.747 6.741 1.00 10.00 H new ATOM 0 HB2 LEU A 35 -2.833 -7.686 6.139 1.00 50.00 H new ATOM 0 HB3 LEU A 35 -2.063 -8.624 7.403 1.00 50.00 H new ATOM 0 HG LEU A 35 -2.309 -5.593 7.261 1.00 50.00 H new ATOM 0 HD11 LEU A 35 -3.622 -5.857 9.355 1.00 50.00 H new ATOM 0 HD12 LEU A 35 -4.357 -6.730 7.989 1.00 50.00 H new ATOM 0 HD13 LEU A 35 -3.446 -7.624 9.229 1.00 50.00 H new ATOM 0 HD21 LEU A 35 -1.162 -5.481 9.450 1.00 50.00 H new ATOM 0 HD22 LEU A 35 -0.810 -7.223 9.346 1.00 50.00 H new ATOM 0 HD23 LEU A 35 -0.099 -6.099 8.164 1.00 50.00 H new ATOM 604 N LEU A 36 -1.105 -8.743 3.863 1.00 10.00 N ATOM 605 CA LEU A 36 -1.196 -9.851 2.880 1.00 10.00 C ATOM 606 C LEU A 36 -1.037 -9.274 1.471 1.00 10.00 C ATOM 607 O LEU A 36 -1.226 -8.078 1.281 1.00 50.00 O ATOM 608 CB LEU A 36 -2.568 -10.571 3.032 1.00 50.00 C ATOM 609 CG LEU A 36 -2.851 -11.792 2.088 1.00 50.00 C ATOM 610 CD1 LEU A 36 -1.950 -13.004 2.424 1.00 50.00 C ATOM 611 CD2 LEU A 36 -4.344 -12.168 2.109 1.00 50.00 C ATOM 0 H LEU A 36 -1.442 -7.848 3.508 1.00 10.00 H new ATOM 0 HA LEU A 36 -0.406 -10.581 3.057 1.00 10.00 H new ATOM 0 HB2 LEU A 36 -2.656 -10.915 4.063 1.00 50.00 H new ATOM 0 HB3 LEU A 36 -3.355 -9.833 2.874 1.00 50.00 H new ATOM 0 HG LEU A 36 -2.599 -11.488 1.072 1.00 50.00 H new ATOM 0 HD11 LEU A 36 -2.179 -13.827 1.747 1.00 50.00 H new ATOM 0 HD12 LEU A 36 -0.903 -12.722 2.311 1.00 50.00 H new ATOM 0 HD13 LEU A 36 -2.132 -13.319 3.452 1.00 50.00 H new ATOM 0 HD21 LEU A 36 -4.515 -13.017 1.447 1.00 50.00 H new ATOM 0 HD22 LEU A 36 -4.638 -12.435 3.124 1.00 50.00 H new ATOM 0 HD23 LEU A 36 -4.938 -11.319 1.771 1.00 50.00 H new ATOM 623 N THR A 37 -0.666 -10.107 0.486 1.00 10.00 N ATOM 624 CA THR A 37 -0.613 -9.685 -0.927 1.00 10.00 C ATOM 625 C THR A 37 -1.150 -10.785 -1.858 1.00 10.00 C ATOM 626 O THR A 37 -1.312 -11.944 -1.463 1.00 50.00 O ATOM 627 CB THR A 37 0.836 -9.269 -1.367 1.00 50.00 C ATOM 628 OG1 THR A 37 1.771 -10.293 -1.037 1.00 50.00 O ATOM 629 CG2 THR A 37 1.291 -7.963 -0.713 1.00 50.00 C ATOM 0 H THR A 37 -0.397 -11.079 0.640 1.00 10.00 H new ATOM 0 HA THR A 37 -1.254 -8.807 -1.013 1.00 10.00 H new ATOM 0 HB THR A 37 0.801 -9.120 -2.446 1.00 50.00 H new ATOM 0 HG1 THR A 37 2.669 -10.019 -1.319 1.00 50.00 H new ATOM 0 HG21 THR A 37 2.299 -7.719 -1.050 1.00 50.00 H new ATOM 0 HG22 THR A 37 0.610 -7.159 -0.993 1.00 50.00 H new ATOM 0 HG23 THR A 37 1.289 -8.079 0.371 1.00 50.00 H new ATOM 637 N THR A 38 -1.448 -10.346 -3.086 1.00 10.00 N ATOM 638 CA THR A 38 -1.869 -11.178 -4.228 1.00 10.00 C ATOM 639 C THR A 38 -1.210 -10.591 -5.509 1.00 10.00 C ATOM 640 O THR A 38 -0.685 -9.457 -5.447 1.00 50.00 O ATOM 641 CB THR A 38 -3.442 -11.201 -4.375 1.00 50.00 C ATOM 642 OG1 THR A 38 -3.970 -9.869 -4.343 1.00 50.00 O ATOM 643 CG2 THR A 38 -4.125 -12.040 -3.287 1.00 50.00 C ATOM 0 H THR A 38 -1.401 -9.356 -3.326 1.00 10.00 H new ATOM 0 HA THR A 38 -1.551 -12.208 -4.070 1.00 10.00 H new ATOM 0 HB THR A 38 -3.655 -11.665 -5.338 1.00 50.00 H new ATOM 0 HG1 THR A 38 -3.235 -9.228 -4.249 1.00 50.00 H new ATOM 0 HG21 THR A 38 -5.205 -12.021 -3.437 1.00 50.00 H new ATOM 0 HG22 THR A 38 -3.769 -13.069 -3.344 1.00 50.00 H new ATOM 0 HG23 THR A 38 -3.887 -11.627 -2.307 1.00 50.00 H new ATOM 651 N PRO A 39 -1.167 -11.356 -6.668 1.00 10.00 N ATOM 652 CA PRO A 39 -0.601 -10.850 -7.946 1.00 10.00 C ATOM 653 C PRO A 39 -1.140 -9.455 -8.350 1.00 10.00 C ATOM 654 O PRO A 39 -2.319 -9.311 -8.679 1.00 50.00 O ATOM 655 CB PRO A 39 -1.025 -11.938 -8.972 1.00 50.00 C ATOM 656 CG PRO A 39 -1.084 -13.203 -8.168 1.00 50.00 C ATOM 657 CD PRO A 39 -1.610 -12.786 -6.806 1.00 50.00 C ATOM 0 HA PRO A 39 0.477 -10.700 -7.880 1.00 10.00 H new ATOM 0 HB2 PRO A 39 -1.991 -11.707 -9.421 1.00 50.00 H new ATOM 0 HB3 PRO A 39 -0.306 -12.018 -9.787 1.00 50.00 H new ATOM 0 HG2 PRO A 39 -1.741 -13.936 -8.636 1.00 50.00 H new ATOM 0 HG3 PRO A 39 -0.099 -13.663 -8.086 1.00 50.00 H new ATOM 0 HD2 PRO A 39 -2.695 -12.875 -6.753 1.00 50.00 H new ATOM 0 HD3 PRO A 39 -1.200 -13.409 -6.012 1.00 50.00 H new ATOM 665 N THR A 40 -0.254 -8.439 -8.222 1.00 10.00 N ATOM 666 CA THR A 40 -0.489 -7.039 -8.637 1.00 10.00 C ATOM 667 C THR A 40 -1.631 -6.346 -7.820 1.00 10.00 C ATOM 668 O THR A 40 -2.206 -5.330 -8.250 1.00 50.00 O ATOM 669 CB THR A 40 -0.719 -6.935 -10.198 1.00 50.00 C ATOM 670 OG1 THR A 40 0.161 -7.853 -10.884 1.00 50.00 O ATOM 671 CG2 THR A 40 -0.445 -5.521 -10.739 1.00 50.00 C ATOM 0 H THR A 40 0.671 -8.577 -7.815 1.00 10.00 H new ATOM 0 HA THR A 40 0.419 -6.483 -8.403 1.00 10.00 H new ATOM 0 HB THR A 40 -1.766 -7.180 -10.378 1.00 50.00 H new ATOM 0 HG1 THR A 40 0.014 -7.787 -11.851 1.00 50.00 H new ATOM 0 HG21 THR A 40 -0.617 -5.503 -11.815 1.00 50.00 H new ATOM 0 HG22 THR A 40 -1.113 -4.810 -10.253 1.00 50.00 H new ATOM 0 HG23 THR A 40 0.590 -5.247 -10.533 1.00 50.00 H new ATOM 679 N ALA A 41 -1.921 -6.871 -6.614 1.00 10.00 N ATOM 680 CA ALA A 41 -2.843 -6.231 -5.652 1.00 10.00 C ATOM 681 C ALA A 41 -2.374 -6.539 -4.226 1.00 10.00 C ATOM 682 O ALA A 41 -2.271 -7.698 -3.837 1.00 50.00 O ATOM 683 CB ALA A 41 -4.288 -6.704 -5.867 1.00 50.00 C ATOM 0 H ALA A 41 -1.524 -7.749 -6.278 1.00 10.00 H new ATOM 0 HA ALA A 41 -2.830 -5.153 -5.812 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -4.942 -6.216 -5.145 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -4.608 -6.448 -6.877 1.00 50.00 H new ATOM 0 HB3 ALA A 41 -4.341 -7.784 -5.732 1.00 50.00 H new ATOM 689 N LEU A 42 -2.104 -5.489 -3.450 1.00 10.00 N ATOM 690 CA LEU A 42 -1.497 -5.581 -2.124 1.00 10.00 C ATOM 691 C LEU A 42 -2.574 -5.294 -1.067 1.00 10.00 C ATOM 692 O LEU A 42 -3.229 -4.239 -1.117 1.00 50.00 O ATOM 693 CB LEU A 42 -0.325 -4.555 -2.040 1.00 50.00 C ATOM 694 CG LEU A 42 0.664 -4.555 -3.262 1.00 50.00 C ATOM 695 CD1 LEU A 42 1.823 -3.571 -3.062 1.00 50.00 C ATOM 696 CD2 LEU A 42 1.189 -5.968 -3.606 1.00 50.00 C ATOM 0 H LEU A 42 -2.306 -4.530 -3.733 1.00 10.00 H new ATOM 0 HA LEU A 42 -1.096 -6.578 -1.942 1.00 10.00 H new ATOM 0 HB2 LEU A 42 -0.747 -3.555 -1.937 1.00 50.00 H new ATOM 0 HB3 LEU A 42 0.246 -4.755 -1.133 1.00 50.00 H new ATOM 0 HG LEU A 42 0.081 -4.215 -4.118 1.00 50.00 H new ATOM 0 HD11 LEU A 42 2.482 -3.604 -3.930 1.00 50.00 H new ATOM 0 HD12 LEU A 42 1.428 -2.562 -2.944 1.00 50.00 H new ATOM 0 HD13 LEU A 42 2.385 -3.847 -2.170 1.00 50.00 H new ATOM 0 HD21 LEU A 42 1.867 -5.907 -4.457 1.00 50.00 H new ATOM 0 HD22 LEU A 42 1.721 -6.378 -2.747 1.00 50.00 H new ATOM 0 HD23 LEU A 42 0.350 -6.617 -3.857 1.00 50.00 H new ATOM 708 N LYS A 43 -2.788 -6.236 -0.124 1.00 10.00 N ATOM 709 CA LYS A 43 -3.753 -6.050 0.973 1.00 10.00 C ATOM 710 C LYS A 43 -3.063 -5.332 2.141 1.00 10.00 C ATOM 711 O LYS A 43 -2.254 -5.930 2.882 1.00 50.00 O ATOM 712 CB LYS A 43 -4.345 -7.401 1.459 1.00 50.00 C ATOM 713 CG LYS A 43 -5.326 -7.262 2.644 1.00 50.00 C ATOM 714 CD LYS A 43 -5.913 -8.612 3.098 1.00 50.00 C ATOM 715 CE LYS A 43 -7.064 -8.441 4.097 1.00 50.00 C ATOM 716 NZ LYS A 43 -8.218 -7.727 3.482 1.00 75.00 N ATOM 0 H LYS A 43 -2.303 -7.133 -0.103 1.00 10.00 H new ATOM 0 HA LYS A 43 -4.579 -5.447 0.597 1.00 10.00 H new ATOM 0 HB2 LYS A 43 -4.860 -7.881 0.627 1.00 50.00 H new ATOM 0 HB3 LYS A 43 -3.528 -8.061 1.751 1.00 50.00 H new ATOM 0 HG2 LYS A 43 -4.810 -6.795 3.483 1.00 50.00 H new ATOM 0 HG3 LYS A 43 -6.140 -6.595 2.359 1.00 50.00 H new ATOM 0 HD2 LYS A 43 -6.270 -9.162 2.227 1.00 50.00 H new ATOM 0 HD3 LYS A 43 -5.126 -9.213 3.554 1.00 50.00 H new ATOM 0 HE2 LYS A 43 -7.387 -9.419 4.452 1.00 50.00 H new ATOM 0 HE3 LYS A 43 -6.713 -7.886 4.967 1.00 50.00 H new ATOM 0 HZ1 LYS A 43 -8.353 -6.812 3.957 1.00 75.00 H new ATOM 0 HZ2 LYS A 43 -8.030 -7.569 2.472 1.00 75.00 H new ATOM 0 HZ3 LYS A 43 -9.078 -8.302 3.588 1.00 75.00 H new ATOM 730 N VAL A 44 -3.428 -4.056 2.295 1.00 10.00 N ATOM 731 CA VAL A 44 -2.956 -3.177 3.362 1.00 10.00 C ATOM 732 C VAL A 44 -3.991 -3.172 4.510 1.00 10.00 C ATOM 733 O VAL A 44 -5.177 -3.454 4.283 1.00 50.00 O ATOM 734 CB VAL A 44 -2.729 -1.717 2.800 1.00 50.00 C ATOM 735 CG1 VAL A 44 -2.162 -0.769 3.876 1.00 50.00 C ATOM 736 CG2 VAL A 44 -1.831 -1.728 1.530 1.00 50.00 C ATOM 0 H VAL A 44 -4.080 -3.595 1.660 1.00 10.00 H new ATOM 0 HA VAL A 44 -2.004 -3.542 3.747 1.00 10.00 H new ATOM 0 HB VAL A 44 -3.707 -1.332 2.511 1.00 50.00 H new ATOM 0 HG11 VAL A 44 -2.021 0.224 3.448 1.00 50.00 H new ATOM 0 HG12 VAL A 44 -2.859 -0.708 4.712 1.00 50.00 H new ATOM 0 HG13 VAL A 44 -1.204 -1.151 4.230 1.00 50.00 H new ATOM 0 HG21 VAL A 44 -1.696 -0.708 1.171 1.00 50.00 H new ATOM 0 HG22 VAL A 44 -0.860 -2.158 1.775 1.00 50.00 H new ATOM 0 HG23 VAL A 44 -2.307 -2.326 0.753 1.00 50.00 H new ATOM 746 N ASP A 45 -3.534 -2.876 5.734 1.00 10.00 N ATOM 747 CA ASP A 45 -4.402 -2.767 6.902 1.00 10.00 C ATOM 748 C ASP A 45 -5.273 -1.507 6.778 1.00 10.00 C ATOM 749 O ASP A 45 -4.779 -0.440 6.385 1.00 50.00 O ATOM 750 CB ASP A 45 -3.569 -2.726 8.203 1.00 50.00 C ATOM 751 CG ASP A 45 -4.453 -2.743 9.464 1.00 50.00 C ATOM 752 OD1 ASP A 45 -4.982 -3.822 9.807 1.00 50.00 O ATOM 753 OD2 ASP A 45 -4.644 -1.685 10.100 1.00 50.00 O ATOM 0 H ASP A 45 -2.549 -2.706 5.937 1.00 10.00 H new ATOM 0 HA ASP A 45 -5.047 -3.645 6.947 1.00 10.00 H new ATOM 0 HB2 ASP A 45 -2.892 -3.580 8.225 1.00 50.00 H new ATOM 0 HB3 ASP A 45 -2.951 -1.828 8.208 1.00 50.00 H new ATOM 758 N GLY A 46 -6.569 -1.660 7.083 1.00 10.00 N ATOM 759 CA GLY A 46 -7.544 -0.580 6.963 1.00 10.00 C ATOM 760 C GLY A 46 -8.244 -0.565 5.612 1.00 10.00 C ATOM 761 O GLY A 46 -9.131 0.262 5.391 1.00 50.00 O ATOM 0 H GLY A 46 -6.966 -2.538 7.419 1.00 10.00 H new ATOM 0 HA2 GLY A 46 -8.289 -0.680 7.752 1.00 10.00 H new ATOM 0 HA3 GLY A 46 -7.042 0.375 7.118 1.00 10.00 H new ATOM 765 N ILE A 47 -7.833 -1.467 4.701 1.00 10.00 N ATOM 766 CA ILE A 47 -8.441 -1.597 3.361 1.00 10.00 C ATOM 767 C ILE A 47 -9.563 -2.654 3.393 1.00 10.00 C ATOM 768 O ILE A 47 -9.474 -3.629 4.156 1.00 50.00 O ATOM 769 CB ILE A 47 -7.356 -1.978 2.282 1.00 50.00 C ATOM 770 CG1 ILE A 47 -6.228 -0.900 2.242 1.00 50.00 C ATOM 771 CG2 ILE A 47 -7.969 -2.196 0.870 1.00 50.00 C ATOM 772 CD1 ILE A 47 -6.688 0.506 1.907 1.00 50.00 C ATOM 0 H ILE A 47 -7.072 -2.125 4.871 1.00 10.00 H new ATOM 0 HA ILE A 47 -8.868 -0.634 3.081 1.00 10.00 H new ATOM 0 HB ILE A 47 -6.923 -2.932 2.583 1.00 50.00 H new ATOM 0 HG12 ILE A 47 -5.732 -0.881 3.212 1.00 50.00 H new ATOM 0 HG13 ILE A 47 -5.482 -1.205 1.508 1.00 50.00 H new ATOM 0 HG21 ILE A 47 -7.178 -2.456 0.166 1.00 50.00 H new ATOM 0 HG22 ILE A 47 -8.699 -3.005 0.911 1.00 50.00 H new ATOM 0 HG23 ILE A 47 -8.461 -1.280 0.541 1.00 50.00 H new ATOM 0 HD11 ILE A 47 -5.830 1.179 1.905 1.00 50.00 H new ATOM 0 HD12 ILE A 47 -7.156 0.511 0.922 1.00 50.00 H new ATOM 0 HD13 ILE A 47 -7.409 0.840 2.653 1.00 50.00 H new ATOM 784 N ALA A 48 -10.608 -2.436 2.553 1.00 10.00 N ATOM 785 CA ALA A 48 -11.770 -3.335 2.416 1.00 10.00 C ATOM 786 C ALA A 48 -11.332 -4.769 2.062 1.00 10.00 C ATOM 787 O ALA A 48 -11.760 -5.729 2.713 1.00 50.00 O ATOM 788 CB ALA A 48 -12.751 -2.784 1.359 1.00 50.00 C ATOM 0 H ALA A 48 -10.662 -1.618 1.946 1.00 10.00 H new ATOM 0 HA ALA A 48 -12.281 -3.376 3.378 1.00 10.00 H new ATOM 0 HB1 ALA A 48 -13.604 -3.457 1.268 1.00 50.00 H new ATOM 0 HB2 ALA A 48 -13.099 -1.797 1.665 1.00 50.00 H new ATOM 0 HB3 ALA A 48 -12.244 -2.708 0.397 1.00 50.00 H new ATOM 794 N ALA A 49 -10.461 -4.905 1.038 1.00 10.00 N ATOM 795 CA ALA A 49 -9.903 -6.212 0.653 1.00 10.00 C ATOM 796 C ALA A 49 -8.495 -6.080 0.045 1.00 10.00 C ATOM 797 O ALA A 49 -7.546 -6.649 0.577 1.00 50.00 O ATOM 798 CB ALA A 49 -10.863 -6.918 -0.323 1.00 50.00 C ATOM 0 H ALA A 49 -10.132 -4.126 0.467 1.00 10.00 H new ATOM 0 HA ALA A 49 -9.800 -6.817 1.554 1.00 10.00 H new ATOM 0 HB1 ALA A 49 -10.448 -7.885 -0.606 1.00 50.00 H new ATOM 0 HB2 ALA A 49 -11.829 -7.065 0.160 1.00 50.00 H new ATOM 0 HB3 ALA A 49 -10.993 -6.304 -1.214 1.00 50.00 H new ATOM 804 N TRP A 50 -8.364 -5.326 -1.067 1.00 10.00 N ATOM 805 CA TRP A 50 -7.058 -5.101 -1.756 1.00 10.00 C ATOM 806 C TRP A 50 -6.982 -3.690 -2.353 1.00 10.00 C ATOM 807 O TRP A 50 -8.007 -3.029 -2.567 1.00 50.00 O ATOM 808 CB TRP A 50 -6.800 -6.152 -2.879 1.00 50.00 C ATOM 809 CG TRP A 50 -6.513 -7.551 -2.378 1.00 50.00 C ATOM 810 CD1 TRP A 50 -5.318 -8.041 -1.927 1.00 50.00 C ATOM 811 CD2 TRP A 50 -7.443 -8.642 -2.297 1.00 50.00 C ATOM 812 NE1 TRP A 50 -5.457 -9.351 -1.544 1.00 50.00 N ATOM 813 CE2 TRP A 50 -6.752 -9.746 -1.769 1.00 50.00 C ATOM 814 CE3 TRP A 50 -8.796 -8.780 -2.614 1.00 50.00 C ATOM 815 CZ2 TRP A 50 -7.368 -10.973 -1.549 1.00 50.00 C ATOM 816 CZ3 TRP A 50 -9.408 -9.996 -2.398 1.00 50.00 C ATOM 817 CH2 TRP A 50 -8.695 -11.078 -1.871 1.00 50.00 C ATOM 0 H TRP A 50 -9.149 -4.855 -1.516 1.00 10.00 H new ATOM 0 HA TRP A 50 -6.285 -5.213 -0.996 1.00 10.00 H new ATOM 0 HB2 TRP A 50 -7.671 -6.186 -3.534 1.00 50.00 H new ATOM 0 HB3 TRP A 50 -5.958 -5.817 -3.485 1.00 50.00 H new ATOM 0 HD1 TRP A 50 -4.398 -7.478 -1.879 1.00 50.00 H new ATOM 0 HE1 TRP A 50 -4.718 -9.936 -1.155 1.00 50.00 H new ATOM 0 HE3 TRP A 50 -9.353 -7.949 -3.021 1.00 50.00 H new ATOM 0 HZ2 TRP A 50 -6.822 -11.810 -1.140 1.00 50.00 H new ATOM 0 HZ3 TRP A 50 -10.454 -10.115 -2.639 1.00 50.00 H new ATOM 0 HH2 TRP A 50 -9.203 -12.018 -1.714 1.00 50.00 H new ATOM 828 N ILE A 51 -5.743 -3.238 -2.585 1.00 10.00 N ATOM 829 CA ILE A 51 -5.425 -2.036 -3.376 1.00 10.00 C ATOM 830 C ILE A 51 -4.468 -2.461 -4.504 1.00 10.00 C ATOM 831 O ILE A 51 -3.500 -3.168 -4.236 1.00 50.00 O ATOM 832 CB ILE A 51 -4.764 -0.917 -2.477 1.00 50.00 C ATOM 833 CG1 ILE A 51 -5.800 -0.309 -1.484 1.00 50.00 C ATOM 834 CG2 ILE A 51 -4.112 0.194 -3.322 1.00 50.00 C ATOM 835 CD1 ILE A 51 -6.975 0.405 -2.137 1.00 50.00 C ATOM 0 H ILE A 51 -4.913 -3.706 -2.221 1.00 10.00 H new ATOM 0 HA ILE A 51 -6.339 -1.610 -3.789 1.00 10.00 H new ATOM 0 HB ILE A 51 -3.974 -1.400 -1.902 1.00 50.00 H new ATOM 0 HG12 ILE A 51 -6.186 -1.108 -0.851 1.00 50.00 H new ATOM 0 HG13 ILE A 51 -5.285 0.395 -0.830 1.00 50.00 H new ATOM 0 HG21 ILE A 51 -3.671 0.941 -2.662 1.00 50.00 H new ATOM 0 HG22 ILE A 51 -3.335 -0.237 -3.953 1.00 50.00 H new ATOM 0 HG23 ILE A 51 -4.869 0.665 -3.949 1.00 50.00 H new ATOM 0 HD11 ILE A 51 -7.640 0.793 -1.365 1.00 50.00 H new ATOM 0 HD12 ILE A 51 -6.606 1.230 -2.747 1.00 50.00 H new ATOM 0 HD13 ILE A 51 -7.522 -0.296 -2.768 1.00 50.00 H new ATOM 847 N HIS A 52 -4.731 -2.009 -5.751 1.00 10.00 N ATOM 848 CA HIS A 52 -3.920 -2.389 -6.928 1.00 10.00 C ATOM 849 C HIS A 52 -2.484 -1.843 -6.726 1.00 10.00 C ATOM 850 O HIS A 52 -2.322 -0.732 -6.212 1.00 50.00 O ATOM 851 CB HIS A 52 -4.560 -1.832 -8.228 1.00 50.00 C ATOM 852 CG HIS A 52 -4.036 -2.426 -9.514 1.00 50.00 C ATOM 853 ND1 HIS A 52 -2.846 -2.057 -10.105 1.00 50.00 N ATOM 854 CD2 HIS A 52 -4.583 -3.352 -10.336 1.00 50.00 C ATOM 855 CE1 HIS A 52 -2.707 -2.715 -11.237 1.00 50.00 C ATOM 856 NE2 HIS A 52 -3.737 -3.510 -11.389 1.00 50.00 N ATOM 0 H HIS A 52 -5.502 -1.378 -5.968 1.00 10.00 H new ATOM 0 HA HIS A 52 -3.882 -3.474 -7.027 1.00 10.00 H new ATOM 0 HB2 HIS A 52 -5.636 -1.998 -8.183 1.00 50.00 H new ATOM 0 HB3 HIS A 52 -4.405 -0.753 -8.256 1.00 50.00 H new ATOM 0 HD2 HIS A 52 -5.519 -3.870 -10.184 1.00 50.00 H new ATOM 0 HE1 HIS A 52 -1.881 -2.616 -11.926 1.00 50.00 H new ATOM 0 HE2 HIS A 52 -3.882 -4.147 -12.173 1.00 50.00 H new ATOM 865 N ALA A 53 -1.479 -2.633 -7.154 1.00 10.00 N ATOM 866 CA ALA A 53 -0.063 -2.508 -6.723 1.00 10.00 C ATOM 867 C ALA A 53 0.560 -1.110 -6.921 1.00 10.00 C ATOM 868 O ALA A 53 1.337 -0.668 -6.074 1.00 50.00 O ATOM 869 CB ALA A 53 0.791 -3.584 -7.416 1.00 50.00 C ATOM 0 H ALA A 53 -1.626 -3.391 -7.821 1.00 10.00 H new ATOM 0 HA ALA A 53 -0.070 -2.660 -5.644 1.00 10.00 H new ATOM 0 HB1 ALA A 53 1.828 -3.487 -7.096 1.00 50.00 H new ATOM 0 HB2 ALA A 53 0.419 -4.573 -7.147 1.00 50.00 H new ATOM 0 HB3 ALA A 53 0.731 -3.456 -8.497 1.00 50.00 H new ATOM 875 N ALA A 54 0.204 -0.415 -8.017 1.00 10.00 N ATOM 876 CA ALA A 54 0.810 0.905 -8.357 1.00 10.00 C ATOM 877 C ALA A 54 0.181 2.064 -7.553 1.00 10.00 C ATOM 878 O ALA A 54 0.547 3.232 -7.733 1.00 50.00 O ATOM 879 CB ALA A 54 0.739 1.168 -9.874 1.00 50.00 C ATOM 0 H ALA A 54 -0.496 -0.736 -8.686 1.00 10.00 H new ATOM 0 HA ALA A 54 1.860 0.861 -8.069 1.00 10.00 H new ATOM 0 HB1 ALA A 54 1.187 2.136 -10.097 1.00 50.00 H new ATOM 0 HB2 ALA A 54 1.282 0.386 -10.405 1.00 50.00 H new ATOM 0 HB3 ALA A 54 -0.303 1.168 -10.195 1.00 50.00 H new ATOM 885 N HIS A 55 -0.773 1.738 -6.667 1.00 10.00 N ATOM 886 CA HIS A 55 -1.300 2.686 -5.669 1.00 10.00 C ATOM 887 C HIS A 55 -0.628 2.438 -4.309 1.00 10.00 C ATOM 888 O HIS A 55 -1.104 2.929 -3.294 1.00 50.00 O ATOM 889 CB HIS A 55 -2.837 2.557 -5.511 1.00 50.00 C ATOM 890 CG HIS A 55 -3.630 2.817 -6.743 1.00 50.00 C ATOM 891 ND1 HIS A 55 -3.655 4.037 -7.367 1.00 50.00 N ATOM 892 CD2 HIS A 55 -4.444 2.010 -7.464 1.00 50.00 C ATOM 893 CE1 HIS A 55 -4.450 3.971 -8.409 1.00 50.00 C ATOM 894 NE2 HIS A 55 -4.935 2.753 -8.495 1.00 50.00 N ATOM 0 H HIS A 55 -1.201 0.813 -6.621 1.00 10.00 H new ATOM 0 HA HIS A 55 -1.077 3.693 -6.020 1.00 10.00 H new ATOM 0 HB2 HIS A 55 -3.066 1.551 -5.158 1.00 50.00 H new ATOM 0 HB3 HIS A 55 -3.165 3.249 -4.736 1.00 50.00 H new ATOM 0 HD1 HIS A 55 -3.138 4.864 -7.069 1.00 50.00 H new ATOM 0 HD2 HIS A 55 -4.663 0.972 -7.260 1.00 50.00 H new ATOM 0 HE1 HIS A 55 -4.670 4.784 -9.085 1.00 50.00 H new ATOM 903 N VAL A 56 0.455 1.639 -4.295 1.00 10.00 N ATOM 904 CA VAL A 56 1.253 1.360 -3.082 1.00 10.00 C ATOM 905 C VAL A 56 2.752 1.369 -3.462 1.00 10.00 C ATOM 906 O VAL A 56 3.128 0.890 -4.537 1.00 50.00 O ATOM 907 CB VAL A 56 0.874 -0.031 -2.420 1.00 50.00 C ATOM 908 CG1 VAL A 56 1.742 -0.331 -1.173 1.00 50.00 C ATOM 909 CG2 VAL A 56 -0.631 -0.111 -2.052 1.00 50.00 C ATOM 0 H VAL A 56 0.805 1.165 -5.128 1.00 10.00 H new ATOM 0 HA VAL A 56 1.037 2.134 -2.346 1.00 10.00 H new ATOM 0 HB VAL A 56 1.080 -0.792 -3.173 1.00 50.00 H new ATOM 0 HG11 VAL A 56 1.451 -1.292 -0.750 1.00 50.00 H new ATOM 0 HG12 VAL A 56 2.793 -0.365 -1.461 1.00 50.00 H new ATOM 0 HG13 VAL A 56 1.594 0.453 -0.430 1.00 50.00 H new ATOM 0 HG21 VAL A 56 -0.844 -1.081 -1.602 1.00 50.00 H new ATOM 0 HG22 VAL A 56 -0.875 0.680 -1.343 1.00 50.00 H new ATOM 0 HG23 VAL A 56 -1.233 0.011 -2.953 1.00 50.00 H new ATOM 919 N LYS A 57 3.596 1.928 -2.582 1.00 10.00 N ATOM 920 CA LYS A 57 5.061 1.873 -2.714 1.00 10.00 C ATOM 921 C LYS A 57 5.666 1.598 -1.331 1.00 10.00 C ATOM 922 O LYS A 57 5.068 1.955 -0.317 1.00 50.00 O ATOM 923 CB LYS A 57 5.630 3.201 -3.292 1.00 50.00 C ATOM 924 CG LYS A 57 7.157 3.160 -3.580 1.00 50.00 C ATOM 925 CD LYS A 57 7.748 4.520 -4.018 1.00 50.00 C ATOM 926 CE LYS A 57 7.656 5.601 -2.924 1.00 50.00 C ATOM 927 NZ LYS A 57 8.273 6.883 -3.362 1.00 75.00 N ATOM 0 H LYS A 57 3.281 2.434 -1.754 1.00 10.00 H new ATOM 0 HA LYS A 57 5.325 1.075 -3.409 1.00 10.00 H new ATOM 0 HB2 LYS A 57 5.102 3.439 -4.216 1.00 50.00 H new ATOM 0 HB3 LYS A 57 5.424 4.009 -2.590 1.00 50.00 H new ATOM 0 HG2 LYS A 57 7.677 2.820 -2.684 1.00 50.00 H new ATOM 0 HG3 LYS A 57 7.350 2.423 -4.359 1.00 50.00 H new ATOM 0 HD2 LYS A 57 8.793 4.382 -4.297 1.00 50.00 H new ATOM 0 HD3 LYS A 57 7.224 4.867 -4.908 1.00 50.00 H new ATOM 0 HE2 LYS A 57 6.610 5.770 -2.667 1.00 50.00 H new ATOM 0 HE3 LYS A 57 8.154 5.248 -2.021 1.00 50.00 H new ATOM 0 HZ1 LYS A 57 8.192 7.586 -2.600 1.00 75.00 H new ATOM 0 HZ2 LYS A 57 9.277 6.727 -3.584 1.00 75.00 H new ATOM 0 HZ3 LYS A 57 7.782 7.233 -4.209 1.00 75.00 H new ATOM 941 N ALA A 58 6.844 0.963 -1.307 1.00 10.00 N ATOM 942 CA ALA A 58 7.599 0.696 -0.078 1.00 10.00 C ATOM 943 C ALA A 58 7.987 2.016 0.627 1.00 10.00 C ATOM 944 O ALA A 58 8.551 2.916 -0.002 1.00 50.00 O ATOM 945 CB ALA A 58 8.857 -0.128 -0.406 1.00 50.00 C ATOM 0 H ALA A 58 7.304 0.617 -2.149 1.00 10.00 H new ATOM 0 HA ALA A 58 6.967 0.124 0.601 1.00 10.00 H new ATOM 0 HB1 ALA A 58 9.413 -0.323 0.511 1.00 50.00 H new ATOM 0 HB2 ALA A 58 8.564 -1.074 -0.861 1.00 50.00 H new ATOM 0 HB3 ALA A 58 9.486 0.429 -1.101 1.00 50.00 H new ATOM 951 N ALA A 59 7.646 2.134 1.923 1.00 10.00 N ATOM 952 CA ALA A 59 8.054 3.277 2.757 1.00 10.00 C ATOM 953 C ALA A 59 9.226 2.853 3.632 1.00 10.00 C ATOM 954 O ALA A 59 9.251 1.717 4.113 1.00 50.00 O ATOM 955 CB ALA A 59 6.885 3.753 3.626 1.00 50.00 C ATOM 0 H ALA A 59 7.083 1.443 2.419 1.00 10.00 H new ATOM 0 HA ALA A 59 8.355 4.106 2.116 1.00 10.00 H new ATOM 0 HB1 ALA A 59 7.205 4.598 4.235 1.00 50.00 H new ATOM 0 HB2 ALA A 59 6.057 4.060 2.986 1.00 50.00 H new ATOM 0 HB3 ALA A 59 6.560 2.940 4.275 1.00 50.00 H new