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 Set 1.1: A 29 LYS NZ :NH3+ 139:sc= 0.774 (180deg=-0.0358) USER MOD Set 1.2: A 32 TYR OH : rot 180:sc= 0.836 USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 40:sc= 0.219 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 10:sc= 0.795 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 55 HIS : no HE2:sc= 0.294 K(o=0.29,f=-1) USER MOD Single : A 57 LYS NZ :NH3+ 161:sc= 1.09 (180deg=0.8) USER MOD ----------------------------------------------------------------- ATOM 140 N MET A 9 5.920 -10.420 5.498 1.00 10.00 N ATOM 141 CA MET A 9 5.658 -10.128 6.925 1.00 10.00 C ATOM 142 C MET A 9 4.614 -8.999 7.090 1.00 10.00 C ATOM 143 O MET A 9 4.693 -7.960 6.407 1.00 50.00 O ATOM 144 CB MET A 9 6.986 -9.774 7.673 1.00 50.00 C ATOM 145 CG MET A 9 7.732 -8.534 7.152 1.00 50.00 C ATOM 146 SD MET A 9 9.259 -8.201 8.058 1.00 50.00 S ATOM 147 CE MET A 9 9.858 -6.724 7.234 1.00 75.00 C ATOM 0 HA MET A 9 5.242 -11.029 7.376 1.00 10.00 H new ATOM 0 HB2 MET A 9 6.758 -9.622 8.728 1.00 50.00 H new ATOM 0 HB3 MET A 9 7.656 -10.631 7.612 1.00 50.00 H new ATOM 0 HG2 MET A 9 7.965 -8.673 6.096 1.00 50.00 H new ATOM 0 HG3 MET A 9 7.077 -7.666 7.222 1.00 50.00 H new ATOM 0 HE1 MET A 9 10.795 -6.407 7.691 1.00 75.00 H new ATOM 0 HE2 MET A 9 10.024 -6.938 6.178 1.00 75.00 H new ATOM 0 HE3 MET A 9 9.119 -5.928 7.331 1.00 75.00 H new ATOM 157 N VAL A 10 3.618 -9.235 7.977 1.00 10.00 N ATOM 158 CA VAL A 10 2.534 -8.274 8.233 1.00 10.00 C ATOM 159 C VAL A 10 3.090 -7.041 8.967 1.00 10.00 C ATOM 160 O VAL A 10 3.960 -7.164 9.848 1.00 50.00 O ATOM 161 CB VAL A 10 1.315 -8.914 9.020 1.00 50.00 C ATOM 162 CG1 VAL A 10 0.744 -10.135 8.268 1.00 50.00 C ATOM 163 CG2 VAL A 10 1.657 -9.282 10.483 1.00 50.00 C ATOM 0 H VAL A 10 3.549 -10.091 8.528 1.00 10.00 H new ATOM 0 HA VAL A 10 2.136 -7.965 7.267 1.00 10.00 H new ATOM 0 HB VAL A 10 0.548 -8.141 9.067 1.00 50.00 H new ATOM 0 HG11 VAL A 10 -0.090 -10.552 8.832 1.00 50.00 H new ATOM 0 HG12 VAL A 10 0.397 -9.825 7.282 1.00 50.00 H new ATOM 0 HG13 VAL A 10 1.522 -10.891 8.158 1.00 50.00 H new ATOM 0 HG21 VAL A 10 0.780 -9.715 10.964 1.00 50.00 H new ATOM 0 HG22 VAL A 10 2.472 -10.006 10.495 1.00 50.00 H new ATOM 0 HG23 VAL A 10 1.961 -8.385 11.022 1.00 50.00 H new ATOM 173 N GLY A 11 2.612 -5.855 8.568 1.00 10.00 N ATOM 174 CA GLY A 11 3.138 -4.598 9.090 1.00 10.00 C ATOM 175 C GLY A 11 4.108 -3.917 8.130 1.00 10.00 C ATOM 176 O GLY A 11 4.776 -2.954 8.520 1.00 50.00 O ATOM 0 H GLY A 11 1.862 -5.745 7.885 1.00 10.00 H new ATOM 0 HA2 GLY A 11 2.309 -3.923 9.301 1.00 10.00 H new ATOM 0 HA3 GLY A 11 3.644 -4.787 10.037 1.00 10.00 H new ATOM 180 N ASP A 12 4.198 -4.427 6.881 1.00 10.00 N ATOM 181 CA ASP A 12 5.130 -3.897 5.857 1.00 10.00 C ATOM 182 C ASP A 12 4.855 -2.395 5.594 1.00 10.00 C ATOM 183 O ASP A 12 3.849 -2.050 4.972 1.00 50.00 O ATOM 184 CB ASP A 12 4.989 -4.704 4.530 1.00 50.00 C ATOM 185 CG ASP A 12 6.017 -4.356 3.421 1.00 50.00 C ATOM 186 OD1 ASP A 12 6.932 -3.531 3.634 1.00 50.00 O ATOM 187 OD2 ASP A 12 5.899 -4.925 2.316 1.00 50.00 O ATOM 0 H ASP A 12 3.632 -5.211 6.555 1.00 10.00 H new ATOM 0 HA ASP A 12 6.148 -4.004 6.232 1.00 10.00 H new ATOM 0 HB2 ASP A 12 5.076 -5.766 4.761 1.00 50.00 H new ATOM 0 HB3 ASP A 12 3.986 -4.545 4.134 1.00 50.00 H new ATOM 192 N THR A 13 5.774 -1.523 6.034 1.00 10.00 N ATOM 193 CA THR A 13 5.569 -0.075 5.977 1.00 10.00 C ATOM 194 C THR A 13 5.654 0.407 4.520 1.00 10.00 C ATOM 195 O THR A 13 6.703 0.321 3.881 1.00 50.00 O ATOM 196 CB THR A 13 6.611 0.675 6.861 1.00 50.00 C ATOM 197 OG1 THR A 13 6.519 0.186 8.210 1.00 50.00 O ATOM 198 CG2 THR A 13 6.396 2.198 6.861 1.00 50.00 C ATOM 0 H THR A 13 6.670 -1.801 6.435 1.00 10.00 H new ATOM 0 HA THR A 13 4.577 0.148 6.370 1.00 10.00 H new ATOM 0 HB THR A 13 7.598 0.484 6.441 1.00 50.00 H new ATOM 0 HG1 THR A 13 7.173 0.652 8.772 1.00 50.00 H new ATOM 0 HG21 THR A 13 7.148 2.672 7.492 1.00 50.00 H new ATOM 0 HG22 THR A 13 6.484 2.578 5.843 1.00 50.00 H new ATOM 0 HG23 THR A 13 5.403 2.425 7.248 1.00 50.00 H new ATOM 206 N VAL A 14 4.505 0.844 3.994 1.00 10.00 N ATOM 207 CA VAL A 14 4.356 1.353 2.625 1.00 10.00 C ATOM 208 C VAL A 14 3.574 2.684 2.644 1.00 10.00 C ATOM 209 O VAL A 14 3.247 3.225 3.710 1.00 50.00 O ATOM 210 CB VAL A 14 3.613 0.312 1.701 1.00 50.00 C ATOM 211 CG1 VAL A 14 4.403 -1.013 1.574 1.00 50.00 C ATOM 212 CG2 VAL A 14 2.159 0.070 2.185 1.00 50.00 C ATOM 0 H VAL A 14 3.631 0.854 4.520 1.00 10.00 H new ATOM 0 HA VAL A 14 5.353 1.517 2.216 1.00 10.00 H new ATOM 0 HB VAL A 14 3.559 0.744 0.702 1.00 50.00 H new ATOM 0 HG11 VAL A 14 3.857 -1.702 0.930 1.00 50.00 H new ATOM 0 HG12 VAL A 14 5.383 -0.812 1.142 1.00 50.00 H new ATOM 0 HG13 VAL A 14 4.526 -1.459 2.561 1.00 50.00 H new ATOM 0 HG21 VAL A 14 1.672 -0.652 1.529 1.00 50.00 H new ATOM 0 HG22 VAL A 14 2.174 -0.318 3.203 1.00 50.00 H new ATOM 0 HG23 VAL A 14 1.607 1.010 2.163 1.00 50.00 H new ATOM 222 N TRP A 15 3.289 3.189 1.443 1.00 10.00 N ATOM 223 CA TRP A 15 2.453 4.365 1.203 1.00 10.00 C ATOM 224 C TRP A 15 1.329 3.951 0.250 1.00 10.00 C ATOM 225 O TRP A 15 1.483 2.979 -0.502 1.00 50.00 O ATOM 226 CB TRP A 15 3.288 5.505 0.557 1.00 50.00 C ATOM 227 CG TRP A 15 4.395 6.065 1.427 1.00 50.00 C ATOM 228 CD1 TRP A 15 4.401 6.182 2.789 1.00 50.00 C ATOM 229 CD2 TRP A 15 5.661 6.583 0.987 1.00 50.00 C ATOM 230 NE1 TRP A 15 5.574 6.747 3.212 1.00 50.00 N ATOM 231 CE2 TRP A 15 6.364 7.001 2.129 1.00 50.00 C ATOM 232 CE3 TRP A 15 6.259 6.738 -0.266 1.00 50.00 C ATOM 233 CZ2 TRP A 15 7.634 7.562 2.062 1.00 50.00 C ATOM 234 CZ3 TRP A 15 7.521 7.294 -0.331 1.00 50.00 C ATOM 235 CH2 TRP A 15 8.197 7.703 0.826 1.00 50.00 C ATOM 0 H TRP A 15 3.646 2.776 0.581 1.00 10.00 H new ATOM 0 HA TRP A 15 2.049 4.733 2.146 1.00 10.00 H new ATOM 0 HB2 TRP A 15 3.728 5.132 -0.368 1.00 50.00 H new ATOM 0 HB3 TRP A 15 2.615 6.318 0.285 1.00 50.00 H new ATOM 0 HD1 TRP A 15 3.595 5.873 3.439 1.00 50.00 H new ATOM 0 HE1 TRP A 15 5.818 6.946 4.182 1.00 50.00 H new ATOM 0 HE3 TRP A 15 5.745 6.430 -1.164 1.00 50.00 H new ATOM 0 HZ2 TRP A 15 8.156 7.875 2.954 1.00 50.00 H new ATOM 0 HZ3 TRP A 15 7.997 7.416 -1.293 1.00 50.00 H new ATOM 0 HH2 TRP A 15 9.182 8.138 0.739 1.00 50.00 H new ATOM 246 N VAL A 16 0.217 4.689 0.270 1.00 10.00 N ATOM 247 CA VAL A 16 -0.862 4.521 -0.716 1.00 10.00 C ATOM 248 C VAL A 16 -0.874 5.746 -1.633 1.00 10.00 C ATOM 249 O VAL A 16 -1.101 6.868 -1.170 1.00 50.00 O ATOM 250 CB VAL A 16 -2.286 4.293 -0.052 1.00 50.00 C ATOM 251 CG1 VAL A 16 -3.438 4.394 -1.092 1.00 50.00 C ATOM 252 CG2 VAL A 16 -2.326 2.921 0.663 1.00 50.00 C ATOM 0 H VAL A 16 0.036 5.415 0.963 1.00 10.00 H new ATOM 0 HA VAL A 16 -0.661 3.616 -1.290 1.00 10.00 H new ATOM 0 HB VAL A 16 -2.439 5.087 0.679 1.00 50.00 H new ATOM 0 HG11 VAL A 16 -4.394 4.231 -0.593 1.00 50.00 H new ATOM 0 HG12 VAL A 16 -3.431 5.384 -1.548 1.00 50.00 H new ATOM 0 HG13 VAL A 16 -3.298 3.638 -1.864 1.00 50.00 H new ATOM 0 HG21 VAL A 16 -3.307 2.775 1.115 1.00 50.00 H new ATOM 0 HG22 VAL A 16 -2.138 2.128 -0.061 1.00 50.00 H new ATOM 0 HG23 VAL A 16 -1.561 2.893 1.439 1.00 50.00 H new ATOM 262 N ARG A 17 -0.564 5.510 -2.920 1.00 10.00 N ATOM 263 CA ARG A 17 -0.609 6.522 -3.974 1.00 10.00 C ATOM 264 C ARG A 17 -2.068 6.778 -4.401 1.00 10.00 C ATOM 265 O ARG A 17 -2.779 5.839 -4.773 1.00 50.00 O ATOM 266 CB ARG A 17 0.224 6.045 -5.200 1.00 50.00 C ATOM 267 CG ARG A 17 0.118 6.955 -6.453 1.00 50.00 C ATOM 268 CD ARG A 17 0.836 6.377 -7.683 1.00 50.00 C ATOM 269 NE ARG A 17 2.298 6.309 -7.505 1.00 50.00 N ATOM 270 CZ ARG A 17 3.073 5.256 -7.814 1.00 50.00 C ATOM 271 NH1 ARG A 17 2.553 4.134 -8.318 1.00 75.00 N ATOM 272 NH2 ARG A 17 4.383 5.335 -7.624 1.00 75.00 N ATOM 0 H ARG A 17 -0.271 4.593 -3.256 1.00 10.00 H new ATOM 0 HA ARG A 17 -0.185 7.450 -3.591 1.00 10.00 H new ATOM 0 HB2 ARG A 17 1.271 5.977 -4.905 1.00 50.00 H new ATOM 0 HB3 ARG A 17 -0.097 5.039 -5.471 1.00 50.00 H new ATOM 0 HG2 ARG A 17 -0.934 7.110 -6.694 1.00 50.00 H new ATOM 0 HG3 ARG A 17 0.539 7.933 -6.221 1.00 50.00 H new ATOM 0 HD2 ARG A 17 0.452 5.378 -7.887 1.00 50.00 H new ATOM 0 HD3 ARG A 17 0.608 6.991 -8.554 1.00 50.00 H new ATOM 0 HE ARG A 17 2.760 7.130 -7.114 1.00 50.00 H new ATOM 0 HH11 ARG A 17 1.548 4.064 -8.476 1.00 75.00 H new ATOM 0 HH12 ARG A 17 3.161 3.347 -8.545 1.00 75.00 H new ATOM 0 HH21 ARG A 17 4.793 6.189 -7.247 1.00 75.00 H new ATOM 0 HH22 ARG A 17 4.981 4.541 -7.855 1.00 75.00 H new ATOM 286 N ARG A 18 -2.497 8.046 -4.319 1.00 10.00 N ATOM 287 CA ARG A 18 -3.758 8.519 -4.910 1.00 10.00 C ATOM 288 C ARG A 18 -3.519 9.881 -5.558 1.00 10.00 C ATOM 289 O ARG A 18 -2.791 10.709 -5.004 1.00 50.00 O ATOM 290 CB ARG A 18 -4.890 8.601 -3.854 1.00 50.00 C ATOM 291 CG ARG A 18 -6.281 8.986 -4.440 1.00 50.00 C ATOM 292 CD ARG A 18 -7.423 8.797 -3.433 1.00 50.00 C ATOM 293 NE ARG A 18 -7.478 7.399 -2.959 1.00 75.00 N ATOM 294 CZ ARG A 18 -8.247 6.928 -1.966 1.00 75.00 C ATOM 295 NH1 ARG A 18 -9.079 7.729 -1.293 1.00 75.00 N ATOM 296 NH2 ARG A 18 -8.171 5.639 -1.635 1.00 75.00 N ATOM 0 H ARG A 18 -1.975 8.778 -3.837 1.00 10.00 H new ATOM 0 HA ARG A 18 -4.083 7.804 -5.666 1.00 10.00 H new ATOM 0 HB2 ARG A 18 -4.974 7.637 -3.351 1.00 50.00 H new ATOM 0 HB3 ARG A 18 -4.612 9.333 -3.096 1.00 50.00 H new ATOM 0 HG2 ARG A 18 -6.258 10.026 -4.765 1.00 50.00 H new ATOM 0 HG3 ARG A 18 -6.478 8.380 -5.324 1.00 50.00 H new ATOM 0 HD2 ARG A 18 -7.281 9.468 -2.586 1.00 50.00 H new ATOM 0 HD3 ARG A 18 -8.372 9.066 -3.897 1.00 50.00 H new ATOM 0 HE ARG A 18 -6.873 6.728 -3.432 1.00 75.00 H new ATOM 0 HH11 ARG A 18 -9.138 8.719 -1.531 1.00 75.00 H new ATOM 0 HH12 ARG A 18 -9.655 7.350 -0.541 1.00 75.00 H new ATOM 0 HH21 ARG A 18 -7.532 5.021 -2.135 1.00 75.00 H new ATOM 0 HH22 ARG A 18 -8.751 5.271 -0.881 1.00 75.00 H new ATOM 443 N ARG A 27 -0.258 11.757 -5.871 1.00 10.00 N ATOM 444 CA ARG A 27 0.272 12.001 -4.519 1.00 10.00 C ATOM 445 C ARG A 27 0.243 10.672 -3.723 1.00 10.00 C ATOM 446 O ARG A 27 -0.150 9.643 -4.271 1.00 50.00 O ATOM 447 CB ARG A 27 -0.602 13.120 -3.876 1.00 50.00 C ATOM 448 CG ARG A 27 -0.081 13.728 -2.555 1.00 50.00 C ATOM 449 CD ARG A 27 -0.884 14.981 -2.154 1.00 50.00 C ATOM 450 NE ARG A 27 -0.832 16.012 -3.217 1.00 50.00 N ATOM 451 CZ ARG A 27 -0.260 17.223 -3.114 1.00 75.00 C ATOM 452 NH1 ARG A 27 0.333 17.624 -1.987 1.00 75.00 N ATOM 453 NH2 ARG A 27 -0.267 18.029 -4.171 1.00 75.00 N ATOM 0 HA ARG A 27 1.309 12.338 -4.528 1.00 10.00 H new ATOM 0 HB2 ARG A 27 -0.713 13.926 -4.602 1.00 50.00 H new ATOM 0 HB3 ARG A 27 -1.597 12.714 -3.696 1.00 50.00 H new ATOM 0 HG2 ARG A 27 -0.145 12.984 -1.761 1.00 50.00 H new ATOM 0 HG3 ARG A 27 0.972 13.989 -2.664 1.00 50.00 H new ATOM 0 HD2 ARG A 27 -1.921 14.706 -1.961 1.00 50.00 H new ATOM 0 HD3 ARG A 27 -0.485 15.391 -1.226 1.00 50.00 H new ATOM 0 HE ARG A 27 -1.271 15.781 -4.108 1.00 50.00 H new ATOM 0 HH11 ARG A 27 0.359 17.005 -1.177 1.00 75.00 H new ATOM 0 HH12 ARG A 27 0.760 18.549 -1.936 1.00 75.00 H new ATOM 0 HH21 ARG A 27 -0.702 17.724 -5.042 1.00 75.00 H new ATOM 0 HH22 ARG A 27 0.163 18.952 -4.111 1.00 75.00 H new ATOM 467 N TRP A 28 0.697 10.686 -2.461 1.00 10.00 N ATOM 468 CA TRP A 28 0.646 9.511 -1.565 1.00 10.00 C ATOM 469 C TRP A 28 0.417 9.957 -0.115 1.00 10.00 C ATOM 470 O TRP A 28 0.604 11.136 0.219 1.00 50.00 O ATOM 471 CB TRP A 28 1.951 8.657 -1.683 1.00 50.00 C ATOM 472 CG TRP A 28 3.238 9.446 -1.510 1.00 50.00 C ATOM 473 CD1 TRP A 28 4.007 9.969 -2.507 1.00 50.00 C ATOM 474 CD2 TRP A 28 3.893 9.805 -0.281 1.00 50.00 C ATOM 475 NE1 TRP A 28 5.096 10.611 -1.981 1.00 50.00 N ATOM 476 CE2 TRP A 28 5.047 10.531 -0.619 1.00 50.00 C ATOM 477 CE3 TRP A 28 3.615 9.582 1.074 1.00 50.00 C ATOM 478 CZ2 TRP A 28 5.917 11.033 0.343 1.00 50.00 C ATOM 479 CZ3 TRP A 28 4.475 10.080 2.029 1.00 50.00 C ATOM 480 CH2 TRP A 28 5.617 10.800 1.659 1.00 50.00 C ATOM 0 H TRP A 28 1.111 11.511 -2.028 1.00 10.00 H new ATOM 0 HA TRP A 28 -0.191 8.884 -1.872 1.00 10.00 H new ATOM 0 HB2 TRP A 28 1.921 7.866 -0.934 1.00 50.00 H new ATOM 0 HB3 TRP A 28 1.966 8.172 -2.659 1.00 50.00 H new ATOM 0 HD1 TRP A 28 3.788 9.888 -3.562 1.00 50.00 H new ATOM 0 HE1 TRP A 28 5.827 11.075 -2.520 1.00 50.00 H new ATOM 0 HE3 TRP A 28 2.737 9.026 1.367 1.00 50.00 H new ATOM 0 HZ2 TRP A 28 6.800 11.588 0.062 1.00 50.00 H new ATOM 0 HZ3 TRP A 28 4.265 9.913 3.075 1.00 50.00 H new ATOM 0 HH2 TRP A 28 6.275 11.180 2.427 1.00 50.00 H new ATOM 491 N LYS A 29 0.008 8.998 0.734 1.00 10.00 N ATOM 492 CA LYS A 29 -0.057 9.174 2.203 1.00 10.00 C ATOM 493 C LYS A 29 0.628 7.970 2.876 1.00 10.00 C ATOM 494 O LYS A 29 0.779 6.917 2.249 1.00 50.00 O ATOM 495 CB LYS A 29 -1.524 9.293 2.713 1.00 50.00 C ATOM 496 CG LYS A 29 -2.402 10.352 1.998 1.00 50.00 C ATOM 497 CD LYS A 29 -3.756 10.618 2.707 1.00 50.00 C ATOM 498 CE LYS A 29 -4.500 9.333 3.137 1.00 50.00 C ATOM 499 NZ LYS A 29 -4.741 8.390 2.008 1.00 75.00 N ATOM 0 H LYS A 29 -0.289 8.073 0.423 1.00 10.00 H new ATOM 0 HA LYS A 29 0.453 10.102 2.459 1.00 10.00 H new ATOM 0 HB2 LYS A 29 -2.005 8.320 2.610 1.00 50.00 H new ATOM 0 HB3 LYS A 29 -1.501 9.526 3.778 1.00 50.00 H new ATOM 0 HG2 LYS A 29 -1.846 11.287 1.932 1.00 50.00 H new ATOM 0 HG3 LYS A 29 -2.595 10.023 0.977 1.00 50.00 H new ATOM 0 HD2 LYS A 29 -3.579 11.236 3.588 1.00 50.00 H new ATOM 0 HD3 LYS A 29 -4.398 11.192 2.039 1.00 50.00 H new ATOM 0 HE2 LYS A 29 -3.920 8.826 3.908 1.00 50.00 H new ATOM 0 HE3 LYS A 29 -5.456 9.606 3.584 1.00 50.00 H new ATOM 0 HZ1 LYS A 29 -4.570 7.415 2.327 1.00 75.00 H new ATOM 0 HZ2 LYS A 29 -5.725 8.480 1.684 1.00 75.00 H new ATOM 0 HZ3 LYS A 29 -4.096 8.616 1.224 1.00 75.00 H new ATOM 513 N GLY A 30 1.013 8.130 4.156 1.00 10.00 N ATOM 514 CA GLY A 30 1.638 7.055 4.927 1.00 10.00 C ATOM 515 C GLY A 30 1.775 7.421 6.415 1.00 10.00 C ATOM 516 O GLY A 30 1.318 8.495 6.820 1.00 50.00 O ATOM 0 H GLY A 30 0.898 9.001 4.674 1.00 10.00 H new ATOM 0 HA2 GLY A 30 1.044 6.146 4.830 1.00 10.00 H new ATOM 0 HA3 GLY A 30 2.623 6.838 4.514 1.00 10.00 H new ATOM 520 N PRO A 31 2.390 6.539 7.274 1.00 10.00 N ATOM 521 CA PRO A 31 2.856 5.188 6.887 1.00 10.00 C ATOM 522 C PRO A 31 1.754 4.101 7.021 1.00 10.00 C ATOM 523 O PRO A 31 1.231 3.842 8.115 1.00 50.00 O ATOM 524 CB PRO A 31 4.027 4.945 7.867 1.00 50.00 C ATOM 525 CG PRO A 31 3.685 5.725 9.113 1.00 50.00 C ATOM 526 CD PRO A 31 2.715 6.832 8.701 1.00 50.00 C ATOM 0 HA PRO A 31 3.141 5.128 5.837 1.00 10.00 H new ATOM 0 HB2 PRO A 31 4.139 3.883 8.088 1.00 50.00 H new ATOM 0 HB3 PRO A 31 4.971 5.283 7.440 1.00 50.00 H new ATOM 0 HG2 PRO A 31 3.232 5.075 9.861 1.00 50.00 H new ATOM 0 HG3 PRO A 31 4.584 6.148 9.561 1.00 50.00 H new ATOM 0 HD2 PRO A 31 1.819 6.824 9.321 1.00 50.00 H new ATOM 0 HD3 PRO A 31 3.169 7.817 8.810 1.00 50.00 H new ATOM 534 N TYR A 32 1.388 3.506 5.880 1.00 10.00 N ATOM 535 CA TYR A 32 0.509 2.323 5.816 1.00 10.00 C ATOM 536 C TYR A 32 1.312 1.040 6.110 1.00 10.00 C ATOM 537 O TYR A 32 2.542 1.081 6.180 1.00 50.00 O ATOM 538 CB TYR A 32 -0.168 2.250 4.425 1.00 50.00 C ATOM 539 CG TYR A 32 -1.260 3.303 4.208 1.00 50.00 C ATOM 540 CD1 TYR A 32 -0.975 4.569 3.699 1.00 50.00 C ATOM 541 CD2 TYR A 32 -2.595 3.012 4.512 1.00 50.00 C ATOM 542 CE1 TYR A 32 -1.979 5.501 3.504 1.00 50.00 C ATOM 543 CE2 TYR A 32 -3.596 3.936 4.316 1.00 50.00 C ATOM 544 CZ TYR A 32 -3.284 5.180 3.810 1.00 50.00 C ATOM 545 OH TYR A 32 -4.287 6.100 3.607 1.00 50.00 O ATOM 0 H TYR A 32 1.695 3.832 4.963 1.00 10.00 H new ATOM 0 HA TYR A 32 -0.268 2.411 6.575 1.00 10.00 H new ATOM 0 HB2 TYR A 32 0.594 2.368 3.655 1.00 50.00 H new ATOM 0 HB3 TYR A 32 -0.602 1.259 4.295 1.00 50.00 H new ATOM 0 HD1 TYR A 32 0.045 4.826 3.453 1.00 50.00 H new ATOM 0 HD2 TYR A 32 -2.845 2.040 4.910 1.00 50.00 H new ATOM 0 HE1 TYR A 32 -1.740 6.479 3.112 1.00 50.00 H new ATOM 0 HE2 TYR A 32 -4.619 3.688 4.557 1.00 50.00 H new ATOM 0 HH TYR A 32 -5.146 5.711 3.874 1.00 50.00 H new ATOM 555 N THR A 33 0.604 -0.091 6.303 1.00 10.00 N ATOM 556 CA THR A 33 1.220 -1.386 6.659 1.00 10.00 C ATOM 557 C THR A 33 0.525 -2.548 5.906 1.00 10.00 C ATOM 558 O THR A 33 -0.627 -2.867 6.201 1.00 50.00 O ATOM 559 CB THR A 33 1.126 -1.622 8.218 1.00 50.00 C ATOM 560 OG1 THR A 33 -0.216 -1.391 8.670 1.00 50.00 O ATOM 561 CG2 THR A 33 2.092 -0.723 9.023 1.00 50.00 C ATOM 0 H THR A 33 -0.411 -0.133 6.216 1.00 10.00 H new ATOM 0 HA THR A 33 2.269 -1.360 6.364 1.00 10.00 H new ATOM 0 HB THR A 33 1.417 -2.658 8.394 1.00 50.00 H new ATOM 0 HG1 THR A 33 -0.849 -1.756 8.017 1.00 50.00 H new ATOM 0 HG21 THR A 33 1.981 -0.931 10.087 1.00 50.00 H new ATOM 0 HG22 THR A 33 3.118 -0.927 8.718 1.00 50.00 H new ATOM 0 HG23 THR A 33 1.859 0.324 8.832 1.00 50.00 H new ATOM 569 N VAL A 34 1.234 -3.178 4.938 1.00 10.00 N ATOM 570 CA VAL A 34 0.720 -4.345 4.193 1.00 10.00 C ATOM 571 C VAL A 34 0.733 -5.586 5.099 1.00 10.00 C ATOM 572 O VAL A 34 1.738 -5.868 5.783 1.00 50.00 O ATOM 573 CB VAL A 34 1.540 -4.643 2.873 1.00 50.00 C ATOM 574 CG1 VAL A 34 0.988 -5.872 2.113 1.00 50.00 C ATOM 575 CG2 VAL A 34 1.574 -3.414 1.945 1.00 50.00 C ATOM 0 H VAL A 34 2.171 -2.891 4.656 1.00 10.00 H new ATOM 0 HA VAL A 34 -0.299 -4.105 3.890 1.00 10.00 H new ATOM 0 HB VAL A 34 2.560 -4.872 3.183 1.00 50.00 H new ATOM 0 HG11 VAL A 34 1.581 -6.040 1.214 1.00 50.00 H new ATOM 0 HG12 VAL A 34 1.044 -6.752 2.754 1.00 50.00 H new ATOM 0 HG13 VAL A 34 -0.050 -5.692 1.835 1.00 50.00 H new ATOM 0 HG21 VAL A 34 2.145 -3.652 1.047 1.00 50.00 H new ATOM 0 HG22 VAL A 34 0.556 -3.140 1.666 1.00 50.00 H new ATOM 0 HG23 VAL A 34 2.045 -2.579 2.464 1.00 50.00 H new ATOM 585 N LEU A 35 -0.411 -6.284 5.131 1.00 10.00 N ATOM 586 CA LEU A 35 -0.566 -7.565 5.824 1.00 10.00 C ATOM 587 C LEU A 35 -0.428 -8.719 4.806 1.00 10.00 C ATOM 588 O LEU A 35 0.412 -9.609 4.965 1.00 50.00 O ATOM 589 CB LEU A 35 -1.947 -7.632 6.542 1.00 50.00 C ATOM 590 CG LEU A 35 -2.308 -6.427 7.477 1.00 50.00 C ATOM 591 CD1 LEU A 35 -3.654 -6.664 8.196 1.00 50.00 C ATOM 592 CD2 LEU A 35 -1.181 -6.112 8.487 1.00 50.00 C ATOM 0 H LEU A 35 -1.264 -5.968 4.669 1.00 10.00 H new ATOM 0 HA LEU A 35 0.213 -7.660 6.580 1.00 10.00 H new ATOM 0 HB2 LEU A 35 -2.723 -7.718 5.782 1.00 50.00 H new ATOM 0 HB3 LEU A 35 -1.979 -8.546 7.135 1.00 50.00 H new ATOM 0 HG LEU A 35 -2.415 -5.550 6.839 1.00 50.00 H new ATOM 0 HD11 LEU A 35 -3.879 -5.812 8.838 1.00 50.00 H new ATOM 0 HD12 LEU A 35 -4.446 -6.780 7.456 1.00 50.00 H new ATOM 0 HD13 LEU A 35 -3.589 -7.567 8.802 1.00 50.00 H new ATOM 0 HD21 LEU A 35 -1.478 -5.270 9.112 1.00 50.00 H new ATOM 0 HD22 LEU A 35 -1.001 -6.985 9.115 1.00 50.00 H new ATOM 0 HD23 LEU A 35 -0.269 -5.859 7.947 1.00 50.00 H new ATOM 604 N LEU A 36 -1.250 -8.665 3.737 1.00 10.00 N ATOM 605 CA LEU A 36 -1.349 -9.754 2.732 1.00 10.00 C ATOM 606 C LEU A 36 -0.738 -9.284 1.396 1.00 10.00 C ATOM 607 O LEU A 36 -0.959 -8.146 0.978 1.00 50.00 O ATOM 608 CB LEU A 36 -2.844 -10.141 2.530 1.00 50.00 C ATOM 609 CG LEU A 36 -3.145 -11.371 1.598 1.00 50.00 C ATOM 610 CD1 LEU A 36 -2.731 -12.703 2.259 1.00 50.00 C ATOM 611 CD2 LEU A 36 -4.627 -11.391 1.160 1.00 50.00 C ATOM 0 H LEU A 36 -1.862 -7.872 3.543 1.00 10.00 H new ATOM 0 HA LEU A 36 -0.799 -10.627 3.085 1.00 10.00 H new ATOM 0 HB2 LEU A 36 -3.276 -10.345 3.510 1.00 50.00 H new ATOM 0 HB3 LEU A 36 -3.366 -9.274 2.125 1.00 50.00 H new ATOM 0 HG LEU A 36 -2.537 -11.257 0.700 1.00 50.00 H new ATOM 0 HD11 LEU A 36 -2.955 -13.529 1.584 1.00 50.00 H new ATOM 0 HD12 LEU A 36 -1.662 -12.687 2.471 1.00 50.00 H new ATOM 0 HD13 LEU A 36 -3.283 -12.835 3.189 1.00 50.00 H new ATOM 0 HD21 LEU A 36 -4.805 -12.253 0.517 1.00 50.00 H new ATOM 0 HD22 LEU A 36 -5.266 -11.458 2.041 1.00 50.00 H new ATOM 0 HD23 LEU A 36 -4.857 -10.476 0.613 1.00 50.00 H new ATOM 623 N THR A 37 0.003 -10.178 0.718 1.00 10.00 N ATOM 624 CA THR A 37 0.631 -9.889 -0.586 1.00 10.00 C ATOM 625 C THR A 37 0.245 -10.988 -1.593 1.00 10.00 C ATOM 626 O THR A 37 0.390 -12.184 -1.297 1.00 50.00 O ATOM 627 CB THR A 37 2.201 -9.781 -0.496 1.00 50.00 C ATOM 628 OG1 THR A 37 2.779 -11.026 -0.090 1.00 50.00 O ATOM 629 CG2 THR A 37 2.657 -8.682 0.478 1.00 50.00 C ATOM 0 H THR A 37 0.184 -11.122 1.058 1.00 10.00 H new ATOM 0 HA THR A 37 0.262 -8.918 -0.917 1.00 10.00 H new ATOM 0 HB THR A 37 2.545 -9.521 -1.497 1.00 50.00 H new ATOM 0 HG1 THR A 37 3.754 -10.934 -0.043 1.00 50.00 H new ATOM 0 HG21 THR A 37 3.746 -8.648 0.504 1.00 50.00 H new ATOM 0 HG22 THR A 37 2.272 -7.718 0.145 1.00 50.00 H new ATOM 0 HG23 THR A 37 2.277 -8.900 1.476 1.00 50.00 H new ATOM 637 N THR A 38 -0.241 -10.564 -2.766 1.00 10.00 N ATOM 638 CA THR A 38 -0.682 -11.445 -3.875 1.00 10.00 C ATOM 639 C THR A 38 -0.331 -10.749 -5.229 1.00 10.00 C ATOM 640 O THR A 38 -0.070 -9.544 -5.220 1.00 50.00 O ATOM 641 CB THR A 38 -2.233 -11.751 -3.774 1.00 50.00 C ATOM 642 OG1 THR A 38 -2.965 -10.541 -3.535 1.00 50.00 O ATOM 643 CG2 THR A 38 -2.578 -12.773 -2.668 1.00 50.00 C ATOM 0 H THR A 38 -0.345 -9.573 -2.984 1.00 10.00 H new ATOM 0 HA THR A 38 -0.165 -12.402 -3.812 1.00 10.00 H new ATOM 0 HB THR A 38 -2.520 -12.189 -4.730 1.00 50.00 H new ATOM 0 HG1 THR A 38 -2.369 -9.771 -3.645 1.00 50.00 H new ATOM 0 HG21 THR A 38 -3.655 -12.940 -2.650 1.00 50.00 H new ATOM 0 HG22 THR A 38 -2.068 -13.715 -2.871 1.00 50.00 H new ATOM 0 HG23 THR A 38 -2.254 -12.386 -1.702 1.00 50.00 H new ATOM 651 N PRO A 39 -0.270 -11.498 -6.392 1.00 10.00 N ATOM 652 CA PRO A 39 -0.024 -10.908 -7.749 1.00 10.00 C ATOM 653 C PRO A 39 -0.820 -9.602 -8.049 1.00 10.00 C ATOM 654 O PRO A 39 -2.054 -9.633 -8.168 1.00 50.00 O ATOM 655 CB PRO A 39 -0.461 -12.053 -8.690 1.00 50.00 C ATOM 656 CG PRO A 39 -0.103 -13.302 -7.942 1.00 50.00 C ATOM 657 CD PRO A 39 -0.364 -12.991 -6.477 1.00 50.00 C ATOM 0 HA PRO A 39 1.012 -10.587 -7.861 1.00 10.00 H new ATOM 0 HB2 PRO A 39 -1.529 -12.008 -8.902 1.00 50.00 H new ATOM 0 HB3 PRO A 39 0.056 -12.000 -9.648 1.00 50.00 H new ATOM 0 HG2 PRO A 39 -0.706 -14.146 -8.277 1.00 50.00 H new ATOM 0 HG3 PRO A 39 0.940 -13.571 -8.106 1.00 50.00 H new ATOM 0 HD2 PRO A 39 -1.346 -13.346 -6.164 1.00 50.00 H new ATOM 0 HD3 PRO A 39 0.370 -13.473 -5.831 1.00 50.00 H new ATOM 665 N THR A 40 -0.087 -8.461 -8.093 1.00 10.00 N ATOM 666 CA THR A 40 -0.615 -7.120 -8.466 1.00 10.00 C ATOM 667 C THR A 40 -1.676 -6.585 -7.437 1.00 10.00 C ATOM 668 O THR A 40 -2.354 -5.578 -7.678 1.00 50.00 O ATOM 669 CB THR A 40 -1.171 -7.133 -9.950 1.00 50.00 C ATOM 670 OG1 THR A 40 -0.231 -7.819 -10.809 1.00 50.00 O ATOM 671 CG2 THR A 40 -1.400 -5.720 -10.532 1.00 50.00 C ATOM 0 H THR A 40 0.907 -8.445 -7.866 1.00 10.00 H new ATOM 0 HA THR A 40 0.216 -6.416 -8.427 1.00 10.00 H new ATOM 0 HB THR A 40 -2.135 -7.640 -9.911 1.00 50.00 H new ATOM 0 HG1 THR A 40 -0.574 -7.829 -11.727 1.00 50.00 H new ATOM 0 HG21 THR A 40 -1.781 -5.803 -11.550 1.00 50.00 H new ATOM 0 HG22 THR A 40 -2.124 -5.186 -9.916 1.00 50.00 H new ATOM 0 HG23 THR A 40 -0.457 -5.173 -10.541 1.00 50.00 H new ATOM 679 N ALA A 41 -1.766 -7.235 -6.258 1.00 10.00 N ATOM 680 CA ALA A 41 -2.726 -6.858 -5.200 1.00 10.00 C ATOM 681 C ALA A 41 -2.065 -6.988 -3.820 1.00 10.00 C ATOM 682 O ALA A 41 -1.598 -8.064 -3.448 1.00 50.00 O ATOM 683 CB ALA A 41 -3.989 -7.744 -5.285 1.00 50.00 C ATOM 0 H ALA A 41 -1.178 -8.032 -6.014 1.00 10.00 H new ATOM 0 HA ALA A 41 -3.025 -5.820 -5.345 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -4.689 -7.456 -4.500 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -4.461 -7.612 -6.258 1.00 50.00 H new ATOM 0 HB3 ALA A 41 -3.709 -8.790 -5.156 1.00 50.00 H new ATOM 689 N LEU A 42 -2.031 -5.879 -3.066 1.00 10.00 N ATOM 690 CA LEU A 42 -1.496 -5.841 -1.700 1.00 10.00 C ATOM 691 C LEU A 42 -2.612 -5.349 -0.773 1.00 10.00 C ATOM 692 O LEU A 42 -3.180 -4.276 -1.002 1.00 50.00 O ATOM 693 CB LEU A 42 -0.251 -4.896 -1.611 1.00 50.00 C ATOM 694 CG LEU A 42 0.944 -5.215 -2.574 1.00 50.00 C ATOM 695 CD1 LEU A 42 2.144 -4.279 -2.318 1.00 50.00 C ATOM 696 CD2 LEU A 42 1.376 -6.691 -2.492 1.00 50.00 C ATOM 0 H LEU A 42 -2.377 -4.977 -3.392 1.00 10.00 H new ATOM 0 HA LEU A 42 -1.166 -6.836 -1.402 1.00 10.00 H new ATOM 0 HB2 LEU A 42 -0.583 -3.876 -1.806 1.00 50.00 H new ATOM 0 HB3 LEU A 42 0.122 -4.919 -0.587 1.00 50.00 H new ATOM 0 HG LEU A 42 0.585 -5.035 -3.587 1.00 50.00 H new ATOM 0 HD11 LEU A 42 2.953 -4.529 -3.004 1.00 50.00 H new ATOM 0 HD12 LEU A 42 1.839 -3.245 -2.478 1.00 50.00 H new ATOM 0 HD13 LEU A 42 2.488 -4.401 -1.291 1.00 50.00 H new ATOM 0 HD21 LEU A 42 2.206 -6.866 -3.176 1.00 50.00 H new ATOM 0 HD22 LEU A 42 1.690 -6.922 -1.474 1.00 50.00 H new ATOM 0 HD23 LEU A 42 0.538 -7.331 -2.768 1.00 50.00 H new ATOM 708 N LYS A 43 -2.960 -6.156 0.234 1.00 10.00 N ATOM 709 CA LYS A 43 -3.960 -5.778 1.234 1.00 10.00 C ATOM 710 C LYS A 43 -3.255 -5.157 2.444 1.00 10.00 C ATOM 711 O LYS A 43 -2.524 -5.852 3.170 1.00 50.00 O ATOM 712 CB LYS A 43 -4.809 -6.992 1.679 1.00 50.00 C ATOM 713 CG LYS A 43 -5.916 -6.634 2.705 1.00 50.00 C ATOM 714 CD LYS A 43 -6.792 -7.848 3.083 1.00 50.00 C ATOM 715 CE LYS A 43 -8.024 -7.447 3.905 1.00 50.00 C ATOM 716 NZ LYS A 43 -8.937 -8.600 4.113 1.00 75.00 N ATOM 0 H LYS A 43 -2.559 -7.083 0.377 1.00 10.00 H new ATOM 0 HA LYS A 43 -4.637 -5.052 0.785 1.00 10.00 H new ATOM 0 HB2 LYS A 43 -5.271 -7.443 0.801 1.00 50.00 H new ATOM 0 HB3 LYS A 43 -4.151 -7.744 2.114 1.00 50.00 H new ATOM 0 HG2 LYS A 43 -5.454 -6.230 3.606 1.00 50.00 H new ATOM 0 HG3 LYS A 43 -6.549 -5.849 2.292 1.00 50.00 H new ATOM 0 HD2 LYS A 43 -7.115 -8.357 2.175 1.00 50.00 H new ATOM 0 HD3 LYS A 43 -6.195 -8.560 3.652 1.00 50.00 H new ATOM 0 HE2 LYS A 43 -7.706 -7.054 4.871 1.00 50.00 H new ATOM 0 HE3 LYS A 43 -8.558 -6.646 3.395 1.00 50.00 H new ATOM 0 HZ1 LYS A 43 -9.759 -8.295 4.672 1.00 75.00 H new ATOM 0 HZ2 LYS A 43 -9.259 -8.959 3.191 1.00 75.00 H new ATOM 0 HZ3 LYS A 43 -8.433 -9.354 4.622 1.00 75.00 H new ATOM 730 N VAL A 44 -3.470 -3.852 2.621 1.00 10.00 N ATOM 731 CA VAL A 44 -2.994 -3.086 3.778 1.00 10.00 C ATOM 732 C VAL A 44 -4.030 -3.192 4.927 1.00 10.00 C ATOM 733 O VAL A 44 -5.213 -3.480 4.683 1.00 50.00 O ATOM 734 CB VAL A 44 -2.762 -1.576 3.352 1.00 50.00 C ATOM 735 CG1 VAL A 44 -2.396 -0.664 4.541 1.00 50.00 C ATOM 736 CG2 VAL A 44 -1.697 -1.479 2.228 1.00 50.00 C ATOM 0 H VAL A 44 -3.990 -3.285 1.951 1.00 10.00 H new ATOM 0 HA VAL A 44 -2.046 -3.491 4.132 1.00 10.00 H new ATOM 0 HB VAL A 44 -3.714 -1.211 2.966 1.00 50.00 H new ATOM 0 HG11 VAL A 44 -2.250 0.356 4.186 1.00 50.00 H new ATOM 0 HG12 VAL A 44 -3.202 -0.681 5.274 1.00 50.00 H new ATOM 0 HG13 VAL A 44 -1.477 -1.022 5.005 1.00 50.00 H new ATOM 0 HG21 VAL A 44 -1.554 -0.434 1.951 1.00 50.00 H new ATOM 0 HG22 VAL A 44 -0.753 -1.893 2.584 1.00 50.00 H new ATOM 0 HG23 VAL A 44 -2.034 -2.042 1.358 1.00 50.00 H new ATOM 746 N ASP A 45 -3.564 -2.991 6.170 1.00 10.00 N ATOM 747 CA ASP A 45 -4.418 -2.936 7.368 1.00 10.00 C ATOM 748 C ASP A 45 -5.444 -1.787 7.255 1.00 10.00 C ATOM 749 O ASP A 45 -5.064 -0.613 7.184 1.00 50.00 O ATOM 750 CB ASP A 45 -3.524 -2.746 8.618 1.00 50.00 C ATOM 751 CG ASP A 45 -4.312 -2.678 9.941 1.00 50.00 C ATOM 752 OD1 ASP A 45 -4.749 -3.737 10.442 1.00 50.00 O ATOM 753 OD2 ASP A 45 -4.482 -1.567 10.499 1.00 50.00 O ATOM 0 H ASP A 45 -2.573 -2.861 6.374 1.00 10.00 H new ATOM 0 HA ASP A 45 -4.973 -3.870 7.458 1.00 10.00 H new ATOM 0 HB2 ASP A 45 -2.811 -3.569 8.672 1.00 50.00 H new ATOM 0 HB3 ASP A 45 -2.945 -1.830 8.503 1.00 50.00 H new ATOM 758 N GLY A 46 -6.739 -2.148 7.219 1.00 10.00 N ATOM 759 CA GLY A 46 -7.833 -1.175 7.108 1.00 10.00 C ATOM 760 C GLY A 46 -8.533 -1.208 5.750 1.00 10.00 C ATOM 761 O GLY A 46 -9.631 -0.656 5.609 1.00 50.00 O ATOM 0 H GLY A 46 -7.052 -3.118 7.266 1.00 10.00 H new ATOM 0 HA2 GLY A 46 -8.565 -1.370 7.892 1.00 10.00 H new ATOM 0 HA3 GLY A 46 -7.439 -0.174 7.282 1.00 10.00 H new ATOM 765 N ILE A 47 -7.903 -1.860 4.751 1.00 10.00 N ATOM 766 CA ILE A 47 -8.421 -1.930 3.365 1.00 10.00 C ATOM 767 C ILE A 47 -9.557 -2.965 3.245 1.00 10.00 C ATOM 768 O ILE A 47 -9.507 -4.024 3.883 1.00 50.00 O ATOM 769 CB ILE A 47 -7.248 -2.249 2.358 1.00 50.00 C ATOM 770 CG1 ILE A 47 -6.198 -1.089 2.379 1.00 50.00 C ATOM 771 CG2 ILE A 47 -7.745 -2.538 0.918 1.00 50.00 C ATOM 772 CD1 ILE A 47 -6.744 0.301 2.080 1.00 50.00 C ATOM 0 H ILE A 47 -7.020 -2.354 4.881 1.00 10.00 H new ATOM 0 HA ILE A 47 -8.840 -0.958 3.106 1.00 10.00 H new ATOM 0 HB ILE A 47 -6.771 -3.169 2.695 1.00 50.00 H new ATOM 0 HG12 ILE A 47 -5.724 -1.070 3.361 1.00 50.00 H new ATOM 0 HG13 ILE A 47 -5.418 -1.317 1.653 1.00 50.00 H new ATOM 0 HG21 ILE A 47 -6.891 -2.750 0.274 1.00 50.00 H new ATOM 0 HG22 ILE A 47 -8.413 -3.399 0.930 1.00 50.00 H new ATOM 0 HG23 ILE A 47 -8.280 -1.668 0.536 1.00 50.00 H new ATOM 0 HD11 ILE A 47 -5.932 1.027 2.121 1.00 50.00 H new ATOM 0 HD12 ILE A 47 -7.190 0.311 1.085 1.00 50.00 H new ATOM 0 HD13 ILE A 47 -7.501 0.561 2.819 1.00 50.00 H new ATOM 784 N ALA A 48 -10.567 -2.620 2.401 1.00 10.00 N ATOM 785 CA ALA A 48 -11.793 -3.414 2.191 1.00 10.00 C ATOM 786 C ALA A 48 -11.485 -4.861 1.769 1.00 10.00 C ATOM 787 O ALA A 48 -12.001 -5.807 2.373 1.00 50.00 O ATOM 788 CB ALA A 48 -12.697 -2.719 1.153 1.00 50.00 C ATOM 0 H ALA A 48 -10.544 -1.767 1.842 1.00 10.00 H new ATOM 0 HA ALA A 48 -12.319 -3.471 3.144 1.00 10.00 H new ATOM 0 HB1 ALA A 48 -13.600 -3.311 1.003 1.00 50.00 H new ATOM 0 HB2 ALA A 48 -12.969 -1.727 1.514 1.00 50.00 H new ATOM 0 HB3 ALA A 48 -12.162 -2.628 0.208 1.00 50.00 H new ATOM 794 N ALA A 49 -10.627 -5.023 0.735 1.00 10.00 N ATOM 795 CA ALA A 49 -10.188 -6.357 0.279 1.00 10.00 C ATOM 796 C ALA A 49 -8.774 -6.328 -0.330 1.00 10.00 C ATOM 797 O ALA A 49 -7.888 -7.042 0.140 1.00 50.00 O ATOM 798 CB ALA A 49 -11.196 -6.932 -0.733 1.00 50.00 C ATOM 0 H ALA A 49 -10.228 -4.248 0.205 1.00 10.00 H new ATOM 0 HA ALA A 49 -10.148 -7.004 1.156 1.00 10.00 H new ATOM 0 HB1 ALA A 49 -10.861 -7.916 -1.062 1.00 50.00 H new ATOM 0 HB2 ALA A 49 -12.175 -7.021 -0.261 1.00 50.00 H new ATOM 0 HB3 ALA A 49 -11.267 -6.267 -1.594 1.00 50.00 H new ATOM 804 N TRP A 50 -8.558 -5.515 -1.384 1.00 10.00 N ATOM 805 CA TRP A 50 -7.249 -5.449 -2.095 1.00 10.00 C ATOM 806 C TRP A 50 -6.942 -4.018 -2.556 1.00 10.00 C ATOM 807 O TRP A 50 -7.858 -3.246 -2.860 1.00 50.00 O ATOM 808 CB TRP A 50 -7.210 -6.394 -3.338 1.00 50.00 C ATOM 809 CG TRP A 50 -7.518 -7.848 -3.040 1.00 50.00 C ATOM 810 CD1 TRP A 50 -6.681 -8.766 -2.472 1.00 50.00 C ATOM 811 CD2 TRP A 50 -8.746 -8.552 -3.318 1.00 50.00 C ATOM 812 NE1 TRP A 50 -7.313 -9.978 -2.365 1.00 50.00 N ATOM 813 CE2 TRP A 50 -8.577 -9.876 -2.876 1.00 50.00 C ATOM 814 CE3 TRP A 50 -9.972 -8.186 -3.890 1.00 50.00 C ATOM 815 CZ2 TRP A 50 -9.581 -10.837 -2.988 1.00 50.00 C ATOM 816 CZ3 TRP A 50 -10.967 -9.141 -4.003 1.00 50.00 C ATOM 817 CH2 TRP A 50 -10.769 -10.452 -3.552 1.00 50.00 C ATOM 0 H TRP A 50 -9.269 -4.892 -1.768 1.00 10.00 H new ATOM 0 HA TRP A 50 -6.495 -5.776 -1.379 1.00 10.00 H new ATOM 0 HB2 TRP A 50 -7.924 -6.030 -4.076 1.00 50.00 H new ATOM 0 HB3 TRP A 50 -6.221 -6.332 -3.793 1.00 50.00 H new ATOM 0 HD1 TRP A 50 -5.669 -8.566 -2.153 1.00 50.00 H new ATOM 0 HE1 TRP A 50 -6.904 -10.823 -1.967 1.00 50.00 H new ATOM 0 HE3 TRP A 50 -10.137 -7.177 -4.236 1.00 50.00 H new ATOM 0 HZ2 TRP A 50 -9.428 -11.849 -2.643 1.00 50.00 H new ATOM 0 HZ3 TRP A 50 -11.914 -8.870 -4.447 1.00 50.00 H new ATOM 0 HH2 TRP A 50 -11.567 -11.173 -3.651 1.00 50.00 H new ATOM 828 N ILE A 51 -5.642 -3.680 -2.625 1.00 10.00 N ATOM 829 CA ILE A 51 -5.150 -2.475 -3.315 1.00 10.00 C ATOM 830 C ILE A 51 -4.333 -2.915 -4.537 1.00 10.00 C ATOM 831 O ILE A 51 -3.376 -3.677 -4.401 1.00 50.00 O ATOM 832 CB ILE A 51 -4.273 -1.562 -2.363 1.00 50.00 C ATOM 833 CG1 ILE A 51 -5.144 -0.949 -1.225 1.00 50.00 C ATOM 834 CG2 ILE A 51 -3.527 -0.452 -3.138 1.00 50.00 C ATOM 835 CD1 ILE A 51 -6.280 -0.055 -1.700 1.00 50.00 C ATOM 0 H ILE A 51 -4.900 -4.238 -2.202 1.00 10.00 H new ATOM 0 HA ILE A 51 -6.005 -1.874 -3.625 1.00 10.00 H new ATOM 0 HB ILE A 51 -3.516 -2.205 -1.915 1.00 50.00 H new ATOM 0 HG12 ILE A 51 -5.564 -1.761 -0.631 1.00 50.00 H new ATOM 0 HG13 ILE A 51 -4.498 -0.371 -0.564 1.00 50.00 H new ATOM 0 HG21 ILE A 51 -2.940 0.147 -2.441 1.00 50.00 H new ATOM 0 HG22 ILE A 51 -2.864 -0.905 -3.875 1.00 50.00 H new ATOM 0 HG23 ILE A 51 -4.250 0.187 -3.645 1.00 50.00 H new ATOM 0 HD11 ILE A 51 -6.829 0.324 -0.838 1.00 50.00 H new ATOM 0 HD12 ILE A 51 -5.872 0.782 -2.267 1.00 50.00 H new ATOM 0 HD13 ILE A 51 -6.954 -0.630 -2.335 1.00 50.00 H new ATOM 847 N HIS A 52 -4.744 -2.454 -5.732 1.00 10.00 N ATOM 848 CA HIS A 52 -4.006 -2.696 -6.981 1.00 10.00 C ATOM 849 C HIS A 52 -2.638 -1.997 -6.835 1.00 10.00 C ATOM 850 O HIS A 52 -2.604 -0.798 -6.559 1.00 50.00 O ATOM 851 CB HIS A 52 -4.826 -2.145 -8.185 1.00 50.00 C ATOM 852 CG HIS A 52 -4.336 -2.556 -9.549 1.00 50.00 C ATOM 853 ND1 HIS A 52 -3.317 -1.919 -10.226 1.00 50.00 N ATOM 854 CD2 HIS A 52 -4.771 -3.535 -10.381 1.00 50.00 C ATOM 855 CE1 HIS A 52 -3.145 -2.494 -11.401 1.00 50.00 C ATOM 856 NE2 HIS A 52 -4.014 -3.471 -11.515 1.00 50.00 N ATOM 0 H HIS A 52 -5.595 -1.905 -5.857 1.00 10.00 H new ATOM 0 HA HIS A 52 -3.851 -3.759 -7.168 1.00 10.00 H new ATOM 0 HB2 HIS A 52 -5.860 -2.471 -8.077 1.00 50.00 H new ATOM 0 HB3 HIS A 52 -4.828 -1.056 -8.132 1.00 50.00 H new ATOM 0 HD2 HIS A 52 -5.569 -4.236 -10.183 1.00 50.00 H new ATOM 0 HE1 HIS A 52 -2.414 -2.209 -12.143 1.00 50.00 H new ATOM 0 HE2 HIS A 52 -4.109 -4.086 -12.324 1.00 50.00 H new ATOM 865 N ALA A 53 -1.542 -2.765 -7.022 1.00 10.00 N ATOM 866 CA ALA A 53 -0.165 -2.434 -6.545 1.00 10.00 C ATOM 867 C ALA A 53 0.385 -1.061 -7.012 1.00 10.00 C ATOM 868 O ALA A 53 1.326 -0.538 -6.408 1.00 50.00 O ATOM 869 CB ALA A 53 0.804 -3.579 -6.916 1.00 50.00 C ATOM 0 H ALA A 53 -1.583 -3.655 -7.519 1.00 10.00 H new ATOM 0 HA ALA A 53 -0.241 -2.337 -5.462 1.00 10.00 H new ATOM 0 HB1 ALA A 53 1.807 -3.334 -6.567 1.00 50.00 H new ATOM 0 HB2 ALA A 53 0.471 -4.504 -6.445 1.00 50.00 H new ATOM 0 HB3 ALA A 53 0.818 -3.707 -7.998 1.00 50.00 H new ATOM 875 N ALA A 54 -0.208 -0.483 -8.069 1.00 10.00 N ATOM 876 CA ALA A 54 0.156 0.861 -8.579 1.00 10.00 C ATOM 877 C ALA A 54 -0.332 1.999 -7.644 1.00 10.00 C ATOM 878 O ALA A 54 -0.048 3.172 -7.883 1.00 50.00 O ATOM 879 CB ALA A 54 -0.380 1.034 -10.008 1.00 50.00 C ATOM 0 H ALA A 54 -0.956 -0.930 -8.599 1.00 10.00 H new ATOM 0 HA ALA A 54 1.243 0.933 -8.598 1.00 10.00 H new ATOM 0 HB1 ALA A 54 -0.111 2.023 -10.380 1.00 50.00 H new ATOM 0 HB2 ALA A 54 0.055 0.272 -10.655 1.00 50.00 H new ATOM 0 HB3 ALA A 54 -1.465 0.930 -10.005 1.00 50.00 H new ATOM 885 N HIS A 55 -1.083 1.635 -6.591 1.00 10.00 N ATOM 886 CA HIS A 55 -1.454 2.542 -5.485 1.00 10.00 C ATOM 887 C HIS A 55 -0.602 2.226 -4.235 1.00 10.00 C ATOM 888 O HIS A 55 -0.969 2.614 -3.132 1.00 50.00 O ATOM 889 CB HIS A 55 -2.960 2.408 -5.112 1.00 50.00 C ATOM 890 CG HIS A 55 -3.942 2.705 -6.205 1.00 50.00 C ATOM 891 ND1 HIS A 55 -4.172 3.975 -6.678 1.00 50.00 N ATOM 892 CD2 HIS A 55 -4.795 1.896 -6.880 1.00 50.00 C ATOM 893 CE1 HIS A 55 -5.110 3.930 -7.599 1.00 50.00 C ATOM 894 NE2 HIS A 55 -5.507 2.688 -7.740 1.00 50.00 N ATOM 0 H HIS A 55 -1.455 0.692 -6.480 1.00 10.00 H new ATOM 0 HA HIS A 55 -1.268 3.561 -5.823 1.00 10.00 H new ATOM 0 HB2 HIS A 55 -3.137 1.392 -4.760 1.00 50.00 H new ATOM 0 HB3 HIS A 55 -3.166 3.076 -4.275 1.00 50.00 H new ATOM 0 HD1 HIS A 55 -3.692 4.818 -6.365 1.00 50.00 H new ATOM 0 HD2 HIS A 55 -4.894 0.827 -6.761 1.00 50.00 H new ATOM 0 HE1 HIS A 55 -5.491 4.778 -8.149 1.00 50.00 H new ATOM 903 N VAL A 56 0.520 1.504 -4.407 1.00 10.00 N ATOM 904 CA VAL A 56 1.440 1.171 -3.291 1.00 10.00 C ATOM 905 C VAL A 56 2.864 1.648 -3.626 1.00 10.00 C ATOM 906 O VAL A 56 3.336 1.477 -4.758 1.00 50.00 O ATOM 907 CB VAL A 56 1.469 -0.378 -2.958 1.00 50.00 C ATOM 908 CG1 VAL A 56 2.401 -0.674 -1.755 1.00 50.00 C ATOM 909 CG2 VAL A 56 0.050 -0.939 -2.705 1.00 50.00 C ATOM 0 H VAL A 56 0.817 1.136 -5.311 1.00 10.00 H new ATOM 0 HA VAL A 56 1.063 1.686 -2.408 1.00 10.00 H new ATOM 0 HB VAL A 56 1.871 -0.887 -3.834 1.00 50.00 H new ATOM 0 HG11 VAL A 56 2.401 -1.744 -1.549 1.00 50.00 H new ATOM 0 HG12 VAL A 56 3.414 -0.350 -1.992 1.00 50.00 H new ATOM 0 HG13 VAL A 56 2.044 -0.136 -0.877 1.00 50.00 H new ATOM 0 HG21 VAL A 56 0.114 -2.004 -2.480 1.00 50.00 H new ATOM 0 HG22 VAL A 56 -0.403 -0.417 -1.862 1.00 50.00 H new ATOM 0 HG23 VAL A 56 -0.563 -0.792 -3.594 1.00 50.00 H new ATOM 919 N LYS A 57 3.535 2.264 -2.630 1.00 10.00 N ATOM 920 CA LYS A 57 4.939 2.705 -2.726 1.00 10.00 C ATOM 921 C LYS A 57 5.673 2.260 -1.443 1.00 10.00 C ATOM 922 O LYS A 57 5.335 2.733 -0.357 1.00 50.00 O ATOM 923 CB LYS A 57 5.015 4.249 -2.871 1.00 50.00 C ATOM 924 CG LYS A 57 4.234 4.840 -4.068 1.00 50.00 C ATOM 925 CD LYS A 57 4.365 6.378 -4.165 1.00 50.00 C ATOM 926 CE LYS A 57 5.818 6.835 -4.379 1.00 50.00 C ATOM 927 NZ LYS A 57 5.928 8.310 -4.522 1.00 75.00 N ATOM 0 H LYS A 57 3.110 2.471 -1.726 1.00 10.00 H new ATOM 0 HA LYS A 57 5.407 2.260 -3.604 1.00 10.00 H new ATOM 0 HB2 LYS A 57 4.639 4.702 -1.954 1.00 50.00 H new ATOM 0 HB3 LYS A 57 6.062 4.538 -2.963 1.00 50.00 H new ATOM 0 HG2 LYS A 57 4.597 4.390 -4.992 1.00 50.00 H new ATOM 0 HG3 LYS A 57 3.181 4.574 -3.976 1.00 50.00 H new ATOM 0 HD2 LYS A 57 3.749 6.740 -4.988 1.00 50.00 H new ATOM 0 HD3 LYS A 57 3.976 6.830 -3.253 1.00 50.00 H new ATOM 0 HE2 LYS A 57 6.428 6.507 -3.537 1.00 50.00 H new ATOM 0 HE3 LYS A 57 6.221 6.354 -5.271 1.00 50.00 H new ATOM 0 HZ1 LYS A 57 6.909 8.604 -4.343 1.00 75.00 H new ATOM 0 HZ2 LYS A 57 5.655 8.587 -5.487 1.00 75.00 H new ATOM 0 HZ3 LYS A 57 5.297 8.773 -3.837 1.00 75.00 H new ATOM 941 N ALA A 58 6.664 1.355 -1.577 1.00 10.00 N ATOM 942 CA ALA A 58 7.407 0.776 -0.433 1.00 10.00 C ATOM 943 C ALA A 58 8.138 1.875 0.380 1.00 10.00 C ATOM 944 O ALA A 58 8.958 2.612 -0.169 1.00 50.00 O ATOM 945 CB ALA A 58 8.398 -0.288 -0.943 1.00 50.00 C ATOM 0 H ALA A 58 6.974 1.003 -2.483 1.00 10.00 H new ATOM 0 HA ALA A 58 6.694 0.300 0.240 1.00 10.00 H new ATOM 0 HB1 ALA A 58 8.943 -0.712 -0.099 1.00 50.00 H new ATOM 0 HB2 ALA A 58 7.851 -1.079 -1.456 1.00 50.00 H new ATOM 0 HB3 ALA A 58 9.103 0.173 -1.635 1.00 50.00 H new ATOM 951 N ALA A 59 7.817 1.977 1.685 1.00 10.00 N ATOM 952 CA ALA A 59 8.350 3.028 2.583 1.00 10.00 C ATOM 953 C ALA A 59 9.363 2.447 3.580 1.00 10.00 C ATOM 954 O ALA A 59 9.336 1.250 3.893 1.00 50.00 O ATOM 955 CB ALA A 59 7.196 3.707 3.342 1.00 50.00 C ATOM 0 H ALA A 59 7.179 1.332 2.150 1.00 10.00 H new ATOM 0 HA ALA A 59 8.865 3.768 1.970 1.00 10.00 H new ATOM 0 HB1 ALA A 59 7.597 4.478 4.000 1.00 50.00 H new ATOM 0 HB2 ALA A 59 6.508 4.161 2.628 1.00 50.00 H new ATOM 0 HB3 ALA A 59 6.664 2.964 3.936 1.00 50.00 H new