USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=11 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=-4.35e-06 (180deg=-0.501) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0168) USER MOD Single : A 32 TYR OH : rot 180:sc= -0.488 USER MOD Single : A 33 THR OG1 : rot 32:sc= 0.362 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -157:sc= 1.08 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 143:sc= -0.086 (180deg=-0.327) USER MOD Single : A 52 HIS : no HD1:sc= -0.0524 K(o=-0.052,f=-0.56) USER MOD Single : A 55 HIS : no HE2:sc= -0.315 K(o=-0.32,f=-1) USER MOD Single : A 57 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0465) USER MOD ----------------------------------------------------------------- ATOM 140 N MET A 9 5.488 -9.537 5.565 1.00 10.00 N ATOM 141 CA MET A 9 5.116 -9.406 6.978 1.00 10.00 C ATOM 142 C MET A 9 3.857 -8.532 7.123 1.00 10.00 C ATOM 143 O MET A 9 3.734 -7.503 6.452 1.00 50.00 O ATOM 144 CB MET A 9 6.298 -8.816 7.825 1.00 50.00 C ATOM 145 CG MET A 9 6.763 -7.404 7.429 1.00 50.00 C ATOM 146 SD MET A 9 8.093 -6.788 8.487 1.00 50.00 S ATOM 147 CE MET A 9 8.369 -5.146 7.813 1.00 75.00 C ATOM 0 HA MET A 9 4.896 -10.402 7.362 1.00 10.00 H new ATOM 0 HB2 MET A 9 5.997 -8.799 8.872 1.00 50.00 H new ATOM 0 HB3 MET A 9 7.149 -9.493 7.749 1.00 50.00 H new ATOM 0 HG2 MET A 9 7.103 -7.415 6.393 1.00 50.00 H new ATOM 0 HG3 MET A 9 5.917 -6.719 7.480 1.00 50.00 H new ATOM 0 HE1 MET A 9 9.327 -4.765 8.165 1.00 75.00 H new ATOM 0 HE2 MET A 9 8.376 -5.196 6.724 1.00 75.00 H new ATOM 0 HE3 MET A 9 7.571 -4.480 8.140 1.00 75.00 H new ATOM 157 N VAL A 10 2.904 -8.998 7.945 1.00 10.00 N ATOM 158 CA VAL A 10 1.764 -8.183 8.390 1.00 10.00 C ATOM 159 C VAL A 10 2.311 -6.976 9.174 1.00 10.00 C ATOM 160 O VAL A 10 2.830 -7.129 10.276 1.00 50.00 O ATOM 161 CB VAL A 10 0.764 -9.031 9.279 1.00 50.00 C ATOM 162 CG1 VAL A 10 -0.064 -10.018 8.428 1.00 50.00 C ATOM 163 CG2 VAL A 10 1.521 -9.791 10.385 1.00 50.00 C ATOM 0 H VAL A 10 2.902 -9.947 8.319 1.00 10.00 H new ATOM 0 HA VAL A 10 1.200 -7.838 7.523 1.00 10.00 H new ATOM 0 HB VAL A 10 0.073 -8.327 9.744 1.00 50.00 H new ATOM 0 HG11 VAL A 10 -0.737 -10.580 9.075 1.00 50.00 H new ATOM 0 HG12 VAL A 10 -0.647 -9.464 7.692 1.00 50.00 H new ATOM 0 HG13 VAL A 10 0.607 -10.708 7.915 1.00 50.00 H new ATOM 0 HG21 VAL A 10 0.813 -10.366 10.982 1.00 50.00 H new ATOM 0 HG22 VAL A 10 2.246 -10.467 9.931 1.00 50.00 H new ATOM 0 HG23 VAL A 10 2.041 -9.079 11.026 1.00 50.00 H new ATOM 173 N GLY A 11 2.229 -5.780 8.584 1.00 10.00 N ATOM 174 CA GLY A 11 2.898 -4.608 9.147 1.00 10.00 C ATOM 175 C GLY A 11 3.984 -4.046 8.235 1.00 10.00 C ATOM 176 O GLY A 11 4.761 -3.192 8.676 1.00 50.00 O ATOM 0 H GLY A 11 1.710 -5.600 7.724 1.00 10.00 H new ATOM 0 HA2 GLY A 11 2.157 -3.832 9.342 1.00 10.00 H new ATOM 0 HA3 GLY A 11 3.340 -4.875 10.107 1.00 10.00 H new ATOM 180 N ASP A 12 4.058 -4.548 6.970 1.00 10.00 N ATOM 181 CA ASP A 12 5.057 -4.086 5.969 1.00 10.00 C ATOM 182 C ASP A 12 4.873 -2.575 5.715 1.00 10.00 C ATOM 183 O ASP A 12 3.858 -2.159 5.159 1.00 50.00 O ATOM 184 CB ASP A 12 4.904 -4.885 4.639 1.00 50.00 C ATOM 185 CG ASP A 12 5.987 -4.628 3.553 1.00 50.00 C ATOM 186 OD1 ASP A 12 6.945 -3.855 3.785 1.00 50.00 O ATOM 187 OD2 ASP A 12 5.851 -5.202 2.444 1.00 50.00 O ATOM 0 H ASP A 12 3.434 -5.275 6.621 1.00 10.00 H new ATOM 0 HA ASP A 12 6.060 -4.262 6.358 1.00 10.00 H new ATOM 0 HB2 ASP A 12 4.904 -5.949 4.877 1.00 50.00 H new ATOM 0 HB3 ASP A 12 3.929 -4.654 4.211 1.00 50.00 H new ATOM 192 N THR A 13 5.875 -1.766 6.108 1.00 10.00 N ATOM 193 CA THR A 13 5.768 -0.303 6.085 1.00 10.00 C ATOM 194 C THR A 13 5.820 0.191 4.628 1.00 10.00 C ATOM 195 O THR A 13 6.815 -0.004 3.934 1.00 50.00 O ATOM 196 CB THR A 13 6.898 0.354 6.934 1.00 50.00 C ATOM 197 OG1 THR A 13 6.824 -0.150 8.286 1.00 50.00 O ATOM 198 CG2 THR A 13 6.812 1.902 6.933 1.00 50.00 C ATOM 0 H THR A 13 6.774 -2.109 6.447 1.00 10.00 H new ATOM 0 HA THR A 13 4.815 -0.011 6.527 1.00 10.00 H new ATOM 0 HB THR A 13 7.856 0.091 6.484 1.00 50.00 H new ATOM 0 HG1 THR A 13 7.533 0.257 8.826 1.00 50.00 H new ATOM 0 HG21 THR A 13 7.621 2.312 7.538 1.00 50.00 H new ATOM 0 HG22 THR A 13 6.901 2.271 5.911 1.00 50.00 H new ATOM 0 HG23 THR A 13 5.854 2.213 7.349 1.00 50.00 H new ATOM 206 N VAL A 14 4.698 0.760 4.173 1.00 10.00 N ATOM 207 CA VAL A 14 4.495 1.239 2.796 1.00 10.00 C ATOM 208 C VAL A 14 3.741 2.579 2.818 1.00 10.00 C ATOM 209 O VAL A 14 3.336 3.064 3.873 1.00 50.00 O ATOM 210 CB VAL A 14 3.667 0.205 1.937 1.00 50.00 C ATOM 211 CG1 VAL A 14 4.426 -1.131 1.755 1.00 50.00 C ATOM 212 CG2 VAL A 14 2.250 -0.012 2.545 1.00 50.00 C ATOM 0 H VAL A 14 3.882 0.905 4.767 1.00 10.00 H new ATOM 0 HA VAL A 14 5.478 1.361 2.341 1.00 10.00 H new ATOM 0 HB VAL A 14 3.539 0.629 0.941 1.00 50.00 H new ATOM 0 HG11 VAL A 14 3.822 -1.814 1.158 1.00 50.00 H new ATOM 0 HG12 VAL A 14 5.372 -0.946 1.247 1.00 50.00 H new ATOM 0 HG13 VAL A 14 4.619 -1.576 2.731 1.00 50.00 H new ATOM 0 HG21 VAL A 14 1.699 -0.728 1.936 1.00 50.00 H new ATOM 0 HG22 VAL A 14 2.345 -0.396 3.561 1.00 50.00 H new ATOM 0 HG23 VAL A 14 1.713 0.937 2.565 1.00 50.00 H new ATOM 222 N TRP A 15 3.559 3.152 1.628 1.00 10.00 N ATOM 223 CA TRP A 15 2.727 4.331 1.379 1.00 10.00 C ATOM 224 C TRP A 15 1.720 3.945 0.287 1.00 10.00 C ATOM 225 O TRP A 15 2.034 3.116 -0.567 1.00 50.00 O ATOM 226 CB TRP A 15 3.596 5.536 0.901 1.00 50.00 C ATOM 227 CG TRP A 15 4.669 6.010 1.874 1.00 50.00 C ATOM 228 CD1 TRP A 15 4.715 5.833 3.231 1.00 50.00 C ATOM 229 CD2 TRP A 15 5.831 6.790 1.547 1.00 50.00 C ATOM 230 NE1 TRP A 15 5.836 6.420 3.752 1.00 50.00 N ATOM 231 CE2 TRP A 15 6.536 7.021 2.743 1.00 50.00 C ATOM 232 CE3 TRP A 15 6.345 7.306 0.358 1.00 50.00 C ATOM 233 CZ2 TRP A 15 7.720 7.753 2.782 1.00 50.00 C ATOM 234 CZ3 TRP A 15 7.520 8.030 0.395 1.00 50.00 C ATOM 235 CH2 TRP A 15 8.199 8.249 1.600 1.00 50.00 C ATOM 0 H TRP A 15 4.002 2.796 0.781 1.00 10.00 H new ATOM 0 HA TRP A 15 2.221 4.638 2.294 1.00 10.00 H new ATOM 0 HB2 TRP A 15 4.079 5.261 -0.037 1.00 50.00 H new ATOM 0 HB3 TRP A 15 2.933 6.374 0.685 1.00 50.00 H new ATOM 0 HD1 TRP A 15 3.971 5.304 3.809 1.00 50.00 H new ATOM 0 HE1 TRP A 15 6.106 6.411 4.736 1.00 50.00 H new ATOM 0 HE3 TRP A 15 5.832 7.142 -0.578 1.00 50.00 H new ATOM 0 HZ2 TRP A 15 8.242 7.923 3.712 1.00 50.00 H new ATOM 0 HZ3 TRP A 15 7.923 8.435 -0.522 1.00 50.00 H new ATOM 0 HH2 TRP A 15 9.116 8.819 1.596 1.00 50.00 H new ATOM 246 N VAL A 16 0.520 4.532 0.315 1.00 10.00 N ATOM 247 CA VAL A 16 -0.511 4.304 -0.713 1.00 10.00 C ATOM 248 C VAL A 16 -0.637 5.571 -1.578 1.00 10.00 C ATOM 249 O VAL A 16 -1.167 6.596 -1.129 1.00 50.00 O ATOM 250 CB VAL A 16 -1.914 3.926 -0.088 1.00 50.00 C ATOM 251 CG1 VAL A 16 -2.992 3.721 -1.194 1.00 50.00 C ATOM 252 CG2 VAL A 16 -1.795 2.668 0.808 1.00 50.00 C ATOM 0 H VAL A 16 0.232 5.179 1.049 1.00 10.00 H new ATOM 0 HA VAL A 16 -0.202 3.455 -1.323 1.00 10.00 H new ATOM 0 HB VAL A 16 -2.236 4.760 0.535 1.00 50.00 H new ATOM 0 HG11 VAL A 16 -3.944 3.462 -0.731 1.00 50.00 H new ATOM 0 HG12 VAL A 16 -3.105 4.641 -1.767 1.00 50.00 H new ATOM 0 HG13 VAL A 16 -2.682 2.915 -1.860 1.00 50.00 H new ATOM 0 HG21 VAL A 16 -2.772 2.426 1.227 1.00 50.00 H new ATOM 0 HG22 VAL A 16 -1.439 1.829 0.211 1.00 50.00 H new ATOM 0 HG23 VAL A 16 -1.091 2.863 1.617 1.00 50.00 H new ATOM 262 N ARG A 17 -0.084 5.485 -2.796 1.00 10.00 N ATOM 263 CA ARG A 17 -0.187 6.517 -3.833 1.00 10.00 C ATOM 264 C ARG A 17 -1.643 6.584 -4.352 1.00 10.00 C ATOM 265 O ARG A 17 -2.042 5.805 -5.230 1.00 50.00 O ATOM 266 CB ARG A 17 0.811 6.183 -4.976 1.00 50.00 C ATOM 267 CG ARG A 17 0.799 7.177 -6.155 1.00 50.00 C ATOM 268 CD ARG A 17 1.664 6.717 -7.340 1.00 50.00 C ATOM 269 NE ARG A 17 3.104 6.688 -7.007 1.00 50.00 N ATOM 270 CZ ARG A 17 3.915 5.632 -7.162 1.00 50.00 C ATOM 271 NH1 ARG A 17 3.461 4.479 -7.645 1.00 75.00 N ATOM 272 NH2 ARG A 17 5.196 5.758 -6.852 1.00 75.00 N ATOM 0 H ARG A 17 0.460 4.675 -3.093 1.00 10.00 H new ATOM 0 HA ARG A 17 0.068 7.495 -3.426 1.00 10.00 H new ATOM 0 HB2 ARG A 17 1.818 6.146 -4.561 1.00 50.00 H new ATOM 0 HB3 ARG A 17 0.586 5.187 -5.357 1.00 50.00 H new ATOM 0 HG2 ARG A 17 -0.227 7.316 -6.495 1.00 50.00 H new ATOM 0 HG3 ARG A 17 1.155 8.147 -5.808 1.00 50.00 H new ATOM 0 HD2 ARG A 17 1.346 5.723 -7.654 1.00 50.00 H new ATOM 0 HD3 ARG A 17 1.503 7.386 -8.186 1.00 50.00 H new ATOM 0 HE ARG A 17 3.514 7.542 -6.628 1.00 50.00 H new ATOM 0 HH11 ARG A 17 2.479 4.386 -7.905 1.00 75.00 H new ATOM 0 HH12 ARG A 17 4.095 3.687 -7.755 1.00 75.00 H new ATOM 0 HH21 ARG A 17 5.551 6.648 -6.502 1.00 75.00 H new ATOM 0 HH22 ARG A 17 5.828 4.965 -6.963 1.00 75.00 H new ATOM 286 N ARG A 18 -2.438 7.484 -3.759 1.00 10.00 N ATOM 287 CA ARG A 18 -3.864 7.626 -4.081 1.00 10.00 C ATOM 288 C ARG A 18 -4.038 8.598 -5.269 1.00 10.00 C ATOM 289 O ARG A 18 -3.629 9.771 -5.199 1.00 50.00 O ATOM 290 CB ARG A 18 -4.660 8.116 -2.837 1.00 50.00 C ATOM 291 CG ARG A 18 -6.189 8.167 -3.063 1.00 50.00 C ATOM 292 CD ARG A 18 -6.988 8.523 -1.798 1.00 50.00 C ATOM 293 NE ARG A 18 -8.440 8.573 -2.081 1.00 75.00 N ATOM 294 CZ ARG A 18 -9.411 8.102 -1.278 1.00 75.00 C ATOM 295 NH1 ARG A 18 -9.125 7.534 -0.113 1.00 75.00 N ATOM 296 NH2 ARG A 18 -10.675 8.190 -1.657 1.00 75.00 N ATOM 0 H ARG A 18 -2.111 8.133 -3.043 1.00 10.00 H new ATOM 0 HA ARG A 18 -4.262 6.653 -4.368 1.00 10.00 H new ATOM 0 HB2 ARG A 18 -4.447 7.456 -1.996 1.00 50.00 H new ATOM 0 HB3 ARG A 18 -4.309 9.110 -2.559 1.00 50.00 H new ATOM 0 HG2 ARG A 18 -6.409 8.900 -3.839 1.00 50.00 H new ATOM 0 HG3 ARG A 18 -6.525 7.199 -3.434 1.00 50.00 H new ATOM 0 HD2 ARG A 18 -6.791 7.785 -1.020 1.00 50.00 H new ATOM 0 HD3 ARG A 18 -6.656 9.487 -1.414 1.00 50.00 H new ATOM 0 HE ARG A 18 -8.729 9.001 -2.960 1.00 75.00 H new ATOM 0 HH11 ARG A 18 -8.154 7.448 0.188 1.00 75.00 H new ATOM 0 HH12 ARG A 18 -9.876 7.183 0.481 1.00 75.00 H new ATOM 0 HH21 ARG A 18 -10.910 8.614 -2.555 1.00 75.00 H new ATOM 0 HH22 ARG A 18 -11.415 7.834 -1.052 1.00 75.00 H new ATOM 443 N ARG A 27 -1.149 11.519 -5.260 1.00 10.00 N ATOM 444 CA ARG A 27 -0.442 11.905 -4.033 1.00 10.00 C ATOM 445 C ARG A 27 -0.404 10.711 -3.082 1.00 10.00 C ATOM 446 O ARG A 27 -1.442 10.080 -2.835 1.00 50.00 O ATOM 447 CB ARG A 27 -1.113 13.130 -3.354 1.00 50.00 C ATOM 448 CG ARG A 27 -0.479 13.528 -1.994 1.00 50.00 C ATOM 449 CD ARG A 27 -0.984 14.877 -1.457 1.00 50.00 C ATOM 450 NE ARG A 27 -0.596 15.999 -2.334 1.00 50.00 N ATOM 451 CZ ARG A 27 0.550 16.703 -2.237 1.00 75.00 C ATOM 452 NH1 ARG A 27 1.451 16.423 -1.297 1.00 75.00 N ATOM 453 NH2 ARG A 27 0.793 17.678 -3.095 1.00 75.00 N ATOM 0 HA ARG A 27 0.576 12.198 -4.290 1.00 10.00 H new ATOM 0 HB2 ARG A 27 -1.058 13.982 -4.031 1.00 50.00 H new ATOM 0 HB3 ARG A 27 -2.170 12.913 -3.200 1.00 50.00 H new ATOM 0 HG2 ARG A 27 -0.692 12.750 -1.261 1.00 50.00 H new ATOM 0 HG3 ARG A 27 0.604 13.572 -2.106 1.00 50.00 H new ATOM 0 HD2 ARG A 27 -2.070 14.847 -1.364 1.00 50.00 H new ATOM 0 HD3 ARG A 27 -0.583 15.043 -0.457 1.00 50.00 H new ATOM 0 HE ARG A 27 -1.247 16.263 -3.073 1.00 50.00 H new ATOM 0 HH11 ARG A 27 1.280 15.666 -0.636 1.00 75.00 H new ATOM 0 HH12 ARG A 27 2.312 16.966 -1.238 1.00 75.00 H new ATOM 0 HH21 ARG A 27 0.115 17.895 -3.826 1.00 75.00 H new ATOM 0 HH22 ARG A 27 1.658 18.214 -3.026 1.00 75.00 H new ATOM 467 N TRP A 28 0.796 10.397 -2.562 1.00 10.00 N ATOM 468 CA TRP A 28 0.982 9.303 -1.607 1.00 10.00 C ATOM 469 C TRP A 28 0.495 9.732 -0.214 1.00 10.00 C ATOM 470 O TRP A 28 0.548 10.917 0.146 1.00 50.00 O ATOM 471 CB TRP A 28 2.467 8.819 -1.558 1.00 50.00 C ATOM 472 CG TRP A 28 3.473 9.818 -1.000 1.00 50.00 C ATOM 473 CD1 TRP A 28 4.234 10.716 -1.704 1.00 50.00 C ATOM 474 CD2 TRP A 28 3.842 9.999 0.388 1.00 50.00 C ATOM 475 NE1 TRP A 28 5.044 11.424 -0.844 1.00 50.00 N ATOM 476 CE2 TRP A 28 4.818 11.004 0.437 1.00 50.00 C ATOM 477 CE3 TRP A 28 3.435 9.399 1.585 1.00 50.00 C ATOM 478 CZ2 TRP A 28 5.393 11.427 1.634 1.00 50.00 C ATOM 479 CZ3 TRP A 28 4.001 9.817 2.773 1.00 50.00 C ATOM 480 CH2 TRP A 28 4.973 10.820 2.790 1.00 50.00 C ATOM 0 H TRP A 28 1.656 10.894 -2.794 1.00 10.00 H new ATOM 0 HA TRP A 28 0.384 8.456 -1.944 1.00 10.00 H new ATOM 0 HB2 TRP A 28 2.514 7.911 -0.957 1.00 50.00 H new ATOM 0 HB3 TRP A 28 2.774 8.548 -2.568 1.00 50.00 H new ATOM 0 HD1 TRP A 28 4.203 10.848 -2.775 1.00 50.00 H new ATOM 0 HE1 TRP A 28 5.708 12.148 -1.120 1.00 50.00 H new ATOM 0 HE3 TRP A 28 2.688 8.619 1.580 1.00 50.00 H new ATOM 0 HZ2 TRP A 28 6.142 12.205 1.651 1.00 50.00 H new ATOM 0 HZ3 TRP A 28 3.688 9.362 3.701 1.00 50.00 H new ATOM 0 HH2 TRP A 28 5.403 11.124 3.733 1.00 50.00 H new ATOM 491 N LYS A 29 0.012 8.751 0.539 1.00 10.00 N ATOM 492 CA LYS A 29 -0.343 8.881 1.956 1.00 10.00 C ATOM 493 C LYS A 29 0.393 7.779 2.718 1.00 10.00 C ATOM 494 O LYS A 29 0.516 6.667 2.203 1.00 50.00 O ATOM 495 CB LYS A 29 -1.877 8.747 2.144 1.00 50.00 C ATOM 496 CG LYS A 29 -2.712 9.891 1.530 1.00 50.00 C ATOM 497 CD LYS A 29 -4.236 9.704 1.722 1.00 50.00 C ATOM 498 CE LYS A 29 -4.635 9.457 3.191 1.00 50.00 C ATOM 499 NZ LYS A 29 -4.149 10.520 4.110 1.00 75.00 N ATOM 0 H LYS A 29 -0.150 7.813 0.174 1.00 10.00 H new ATOM 0 HA LYS A 29 -0.053 9.861 2.335 1.00 10.00 H new ATOM 0 HB2 LYS A 29 -2.201 7.804 1.703 1.00 50.00 H new ATOM 0 HB3 LYS A 29 -2.094 8.691 3.211 1.00 50.00 H new ATOM 0 HG2 LYS A 29 -2.409 10.836 1.981 1.00 50.00 H new ATOM 0 HG3 LYS A 29 -2.492 9.961 0.465 1.00 50.00 H new ATOM 0 HD2 LYS A 29 -4.754 10.590 1.355 1.00 50.00 H new ATOM 0 HD3 LYS A 29 -4.572 8.864 1.114 1.00 50.00 H new ATOM 0 HE2 LYS A 29 -5.721 9.392 3.261 1.00 50.00 H new ATOM 0 HE3 LYS A 29 -4.237 8.495 3.513 1.00 50.00 H new ATOM 0 HZ1 LYS A 29 -4.475 10.319 5.077 1.00 75.00 H new ATOM 0 HZ2 LYS A 29 -3.109 10.545 4.093 1.00 75.00 H new ATOM 0 HZ3 LYS A 29 -4.522 11.441 3.803 1.00 75.00 H new ATOM 513 N GLY A 30 0.900 8.076 3.921 1.00 10.00 N ATOM 514 CA GLY A 30 1.651 7.085 4.691 1.00 10.00 C ATOM 515 C GLY A 30 2.103 7.603 6.058 1.00 10.00 C ATOM 516 O GLY A 30 1.911 8.785 6.351 1.00 50.00 O ATOM 0 H GLY A 30 0.804 8.984 4.375 1.00 10.00 H new ATOM 0 HA2 GLY A 30 1.033 6.198 4.832 1.00 10.00 H new ATOM 0 HA3 GLY A 30 2.526 6.776 4.119 1.00 10.00 H new ATOM 520 N PRO A 31 2.737 6.741 6.925 1.00 10.00 N ATOM 521 CA PRO A 31 3.102 5.338 6.600 1.00 10.00 C ATOM 522 C PRO A 31 1.992 4.294 6.941 1.00 10.00 C ATOM 523 O PRO A 31 1.553 4.164 8.089 1.00 50.00 O ATOM 524 CB PRO A 31 4.378 5.133 7.460 1.00 50.00 C ATOM 525 CG PRO A 31 4.187 6.015 8.677 1.00 50.00 C ATOM 526 CD PRO A 31 3.154 7.083 8.309 1.00 50.00 C ATOM 0 HA PRO A 31 3.247 5.183 5.531 1.00 10.00 H new ATOM 0 HB2 PRO A 31 4.495 4.088 7.746 1.00 50.00 H new ATOM 0 HB3 PRO A 31 5.274 5.415 6.907 1.00 50.00 H new ATOM 0 HG2 PRO A 31 3.844 5.426 9.528 1.00 50.00 H new ATOM 0 HG3 PRO A 31 5.130 6.477 8.968 1.00 50.00 H new ATOM 0 HD2 PRO A 31 2.306 7.067 8.994 1.00 50.00 H new ATOM 0 HD3 PRO A 31 3.584 8.083 8.358 1.00 50.00 H new ATOM 534 N TYR A 32 1.539 3.580 5.896 1.00 10.00 N ATOM 535 CA TYR A 32 0.621 2.425 6.000 1.00 10.00 C ATOM 536 C TYR A 32 1.390 1.111 6.209 1.00 10.00 C ATOM 537 O TYR A 32 2.622 1.103 6.280 1.00 50.00 O ATOM 538 CB TYR A 32 -0.259 2.330 4.732 1.00 50.00 C ATOM 539 CG TYR A 32 -1.339 3.404 4.631 1.00 50.00 C ATOM 540 CD1 TYR A 32 -1.093 4.626 4.023 1.00 50.00 C ATOM 541 CD2 TYR A 32 -2.620 3.182 5.140 1.00 50.00 C ATOM 542 CE1 TYR A 32 -2.077 5.582 3.927 1.00 50.00 C ATOM 543 CE2 TYR A 32 -3.611 4.138 5.038 1.00 50.00 C ATOM 544 CZ TYR A 32 -3.330 5.337 4.430 1.00 50.00 C ATOM 545 OH TYR A 32 -4.310 6.299 4.309 1.00 50.00 O ATOM 0 H TYR A 32 1.804 3.792 4.934 1.00 10.00 H new ATOM 0 HA TYR A 32 -0.016 2.581 6.871 1.00 10.00 H new ATOM 0 HB2 TYR A 32 0.383 2.394 3.854 1.00 50.00 H new ATOM 0 HB3 TYR A 32 -0.735 1.350 4.708 1.00 50.00 H new ATOM 0 HD1 TYR A 32 -0.113 4.830 3.618 1.00 50.00 H new ATOM 0 HD2 TYR A 32 -2.841 2.242 5.624 1.00 50.00 H new ATOM 0 HE1 TYR A 32 -1.863 6.529 3.454 1.00 50.00 H new ATOM 0 HE2 TYR A 32 -4.598 3.945 5.433 1.00 50.00 H new ATOM 0 HH TYR A 32 -5.141 5.973 4.714 1.00 50.00 H new ATOM 555 N THR A 33 0.632 -0.003 6.330 1.00 10.00 N ATOM 556 CA THR A 33 1.179 -1.346 6.593 1.00 10.00 C ATOM 557 C THR A 33 0.455 -2.419 5.743 1.00 10.00 C ATOM 558 O THR A 33 -0.734 -2.660 5.945 1.00 50.00 O ATOM 559 CB THR A 33 1.041 -1.702 8.117 1.00 50.00 C ATOM 560 OG1 THR A 33 -0.325 -1.554 8.538 1.00 50.00 O ATOM 561 CG2 THR A 33 1.955 -0.845 9.020 1.00 50.00 C ATOM 0 H THR A 33 -0.384 0.009 6.246 1.00 10.00 H new ATOM 0 HA THR A 33 2.233 -1.337 6.317 1.00 10.00 H new ATOM 0 HB THR A 33 1.359 -2.739 8.225 1.00 50.00 H new ATOM 0 HG1 THR A 33 -0.922 -1.760 7.789 1.00 50.00 H new ATOM 0 HG21 THR A 33 1.815 -1.137 10.061 1.00 50.00 H new ATOM 0 HG22 THR A 33 2.996 -1.000 8.736 1.00 50.00 H new ATOM 0 HG23 THR A 33 1.700 0.208 8.901 1.00 50.00 H new ATOM 569 N VAL A 34 1.176 -3.055 4.789 1.00 10.00 N ATOM 570 CA VAL A 34 0.678 -4.235 4.054 1.00 10.00 C ATOM 571 C VAL A 34 0.567 -5.439 5.009 1.00 10.00 C ATOM 572 O VAL A 34 1.546 -5.809 5.683 1.00 50.00 O ATOM 573 CB VAL A 34 1.596 -4.603 2.814 1.00 50.00 C ATOM 574 CG1 VAL A 34 1.192 -5.948 2.152 1.00 50.00 C ATOM 575 CG2 VAL A 34 1.585 -3.473 1.767 1.00 50.00 C ATOM 0 H VAL A 34 2.113 -2.764 4.511 1.00 10.00 H new ATOM 0 HA VAL A 34 -0.308 -3.985 3.662 1.00 10.00 H new ATOM 0 HB VAL A 34 2.608 -4.722 3.202 1.00 50.00 H new ATOM 0 HG11 VAL A 34 1.852 -6.151 1.309 1.00 50.00 H new ATOM 0 HG12 VAL A 34 1.277 -6.753 2.882 1.00 50.00 H new ATOM 0 HG13 VAL A 34 0.163 -5.885 1.799 1.00 50.00 H new ATOM 0 HG21 VAL A 34 2.222 -3.749 0.927 1.00 50.00 H new ATOM 0 HG22 VAL A 34 0.566 -3.314 1.413 1.00 50.00 H new ATOM 0 HG23 VAL A 34 1.959 -2.554 2.219 1.00 50.00 H new ATOM 585 N LEU A 35 -0.655 -5.992 5.091 1.00 10.00 N ATOM 586 CA LEU A 35 -0.955 -7.212 5.858 1.00 10.00 C ATOM 587 C LEU A 35 -0.874 -8.456 4.949 1.00 10.00 C ATOM 588 O LEU A 35 -0.614 -9.565 5.424 1.00 50.00 O ATOM 589 CB LEU A 35 -2.366 -7.118 6.512 1.00 50.00 C ATOM 590 CG LEU A 35 -2.629 -5.879 7.431 1.00 50.00 C ATOM 591 CD1 LEU A 35 -4.043 -5.936 8.049 1.00 50.00 C ATOM 592 CD2 LEU A 35 -1.543 -5.732 8.526 1.00 50.00 C ATOM 0 H LEU A 35 -1.471 -5.600 4.621 1.00 10.00 H new ATOM 0 HA LEU A 35 -0.211 -7.307 6.649 1.00 10.00 H new ATOM 0 HB2 LEU A 35 -3.111 -7.117 5.717 1.00 50.00 H new ATOM 0 HB3 LEU A 35 -2.530 -8.020 7.101 1.00 50.00 H new ATOM 0 HG LEU A 35 -2.573 -4.991 6.802 1.00 50.00 H new ATOM 0 HD11 LEU A 35 -4.199 -5.063 8.683 1.00 50.00 H new ATOM 0 HD12 LEU A 35 -4.788 -5.944 7.253 1.00 50.00 H new ATOM 0 HD13 LEU A 35 -4.142 -6.841 8.648 1.00 50.00 H new ATOM 0 HD21 LEU A 35 -1.763 -4.860 9.142 1.00 50.00 H new ATOM 0 HD22 LEU A 35 -1.534 -6.625 9.151 1.00 50.00 H new ATOM 0 HD23 LEU A 35 -0.567 -5.608 8.056 1.00 50.00 H new ATOM 604 N LEU A 36 -1.100 -8.272 3.638 1.00 10.00 N ATOM 605 CA LEU A 36 -1.143 -9.391 2.683 1.00 10.00 C ATOM 606 C LEU A 36 -0.735 -8.941 1.275 1.00 10.00 C ATOM 607 O LEU A 36 -1.026 -7.827 0.854 1.00 50.00 O ATOM 608 CB LEU A 36 -2.571 -10.010 2.674 1.00 50.00 C ATOM 609 CG LEU A 36 -2.831 -11.167 1.659 1.00 50.00 C ATOM 610 CD1 LEU A 36 -1.928 -12.381 1.954 1.00 50.00 C ATOM 611 CD2 LEU A 36 -4.327 -11.555 1.628 1.00 50.00 C ATOM 0 H LEU A 36 -1.256 -7.357 3.215 1.00 10.00 H new ATOM 0 HA LEU A 36 -0.425 -10.148 3.000 1.00 10.00 H new ATOM 0 HB2 LEU A 36 -2.786 -10.382 3.676 1.00 50.00 H new ATOM 0 HB3 LEU A 36 -3.286 -9.212 2.470 1.00 50.00 H new ATOM 0 HG LEU A 36 -2.570 -10.807 0.664 1.00 50.00 H new ATOM 0 HD11 LEU A 36 -2.132 -13.171 1.231 1.00 50.00 H new ATOM 0 HD12 LEU A 36 -0.882 -12.083 1.881 1.00 50.00 H new ATOM 0 HD13 LEU A 36 -2.130 -12.749 2.960 1.00 50.00 H new ATOM 0 HD21 LEU A 36 -4.479 -12.363 0.912 1.00 50.00 H new ATOM 0 HD22 LEU A 36 -4.638 -11.885 2.619 1.00 50.00 H new ATOM 0 HD23 LEU A 36 -4.921 -10.691 1.330 1.00 50.00 H new ATOM 623 N THR A 37 -0.039 -9.830 0.563 1.00 10.00 N ATOM 624 CA THR A 37 0.336 -9.648 -0.844 1.00 10.00 C ATOM 625 C THR A 37 -0.467 -10.634 -1.714 1.00 10.00 C ATOM 626 O THR A 37 -0.784 -11.743 -1.283 1.00 50.00 O ATOM 627 CB THR A 37 1.875 -9.856 -1.015 1.00 50.00 C ATOM 628 OG1 THR A 37 2.560 -8.880 -0.218 1.00 50.00 O ATOM 629 CG2 THR A 37 2.360 -9.753 -2.478 1.00 50.00 C ATOM 0 H THR A 37 0.287 -10.714 0.954 1.00 10.00 H new ATOM 0 HA THR A 37 0.100 -8.634 -1.166 1.00 10.00 H new ATOM 0 HB THR A 37 2.098 -10.872 -0.690 1.00 50.00 H new ATOM 0 HG1 THR A 37 3.528 -9.000 -0.314 1.00 50.00 H new ATOM 0 HG21 THR A 37 3.438 -9.909 -2.516 1.00 50.00 H new ATOM 0 HG22 THR A 37 1.862 -10.513 -3.081 1.00 50.00 H new ATOM 0 HG23 THR A 37 2.122 -8.765 -2.871 1.00 50.00 H new ATOM 637 N THR A 38 -0.812 -10.201 -2.926 1.00 10.00 N ATOM 638 CA THR A 38 -1.604 -10.976 -3.902 1.00 10.00 C ATOM 639 C THR A 38 -1.122 -10.620 -5.330 1.00 10.00 C ATOM 640 O THR A 38 -0.394 -9.617 -5.489 1.00 50.00 O ATOM 641 CB THR A 38 -3.148 -10.692 -3.731 1.00 50.00 C ATOM 642 OG1 THR A 38 -3.368 -9.290 -3.562 1.00 50.00 O ATOM 643 CG2 THR A 38 -3.770 -11.450 -2.541 1.00 50.00 C ATOM 0 H THR A 38 -0.546 -9.279 -3.273 1.00 10.00 H new ATOM 0 HA THR A 38 -1.456 -12.042 -3.728 1.00 10.00 H new ATOM 0 HB THR A 38 -3.635 -11.051 -4.637 1.00 50.00 H new ATOM 0 HG1 THR A 38 -4.222 -9.146 -3.103 1.00 50.00 H new ATOM 0 HG21 THR A 38 -4.832 -11.215 -2.475 1.00 50.00 H new ATOM 0 HG22 THR A 38 -3.645 -12.523 -2.687 1.00 50.00 H new ATOM 0 HG23 THR A 38 -3.274 -11.149 -1.618 1.00 50.00 H new ATOM 651 N PRO A 39 -1.438 -11.459 -6.378 1.00 10.00 N ATOM 652 CA PRO A 39 -1.061 -11.163 -7.780 1.00 10.00 C ATOM 653 C PRO A 39 -1.528 -9.754 -8.243 1.00 10.00 C ATOM 654 O PRO A 39 -2.732 -9.500 -8.383 1.00 50.00 O ATOM 655 CB PRO A 39 -1.724 -12.317 -8.607 1.00 50.00 C ATOM 656 CG PRO A 39 -2.680 -12.992 -7.665 1.00 50.00 C ATOM 657 CD PRO A 39 -2.109 -12.788 -6.279 1.00 50.00 C ATOM 0 HA PRO A 39 0.020 -11.130 -7.913 1.00 10.00 H new ATOM 0 HB2 PRO A 39 -2.246 -11.924 -9.480 1.00 50.00 H new ATOM 0 HB3 PRO A 39 -0.974 -13.018 -8.973 1.00 50.00 H new ATOM 0 HG2 PRO A 39 -3.677 -12.559 -7.744 1.00 50.00 H new ATOM 0 HG3 PRO A 39 -2.773 -14.053 -7.897 1.00 50.00 H new ATOM 0 HD2 PRO A 39 -2.889 -12.789 -5.518 1.00 50.00 H new ATOM 0 HD3 PRO A 39 -1.404 -13.576 -6.014 1.00 50.00 H new ATOM 665 N THR A 40 -0.530 -8.851 -8.403 1.00 10.00 N ATOM 666 CA THR A 40 -0.689 -7.452 -8.885 1.00 10.00 C ATOM 667 C THR A 40 -1.509 -6.578 -7.890 1.00 10.00 C ATOM 668 O THR A 40 -2.058 -5.527 -8.265 1.00 50.00 O ATOM 669 CB THR A 40 -1.309 -7.394 -10.343 1.00 50.00 C ATOM 670 OG1 THR A 40 -0.803 -8.481 -11.132 1.00 50.00 O ATOM 671 CG2 THR A 40 -0.977 -6.082 -11.076 1.00 50.00 C ATOM 0 H THR A 40 0.441 -9.082 -8.194 1.00 10.00 H new ATOM 0 HA THR A 40 0.314 -7.028 -8.938 1.00 10.00 H new ATOM 0 HB THR A 40 -2.390 -7.460 -10.223 1.00 50.00 H new ATOM 0 HG1 THR A 40 -1.191 -8.441 -12.031 1.00 50.00 H new ATOM 0 HG21 THR A 40 -1.426 -6.096 -12.069 1.00 50.00 H new ATOM 0 HG22 THR A 40 -1.374 -5.239 -10.510 1.00 50.00 H new ATOM 0 HG23 THR A 40 0.104 -5.980 -11.168 1.00 50.00 H new ATOM 679 N ALA A 41 -1.534 -6.980 -6.605 1.00 10.00 N ATOM 680 CA ALA A 41 -2.302 -6.275 -5.562 1.00 10.00 C ATOM 681 C ALA A 41 -1.676 -6.494 -4.176 1.00 10.00 C ATOM 682 O ALA A 41 -0.932 -7.448 -3.960 1.00 50.00 O ATOM 683 CB ALA A 41 -3.771 -6.729 -5.579 1.00 50.00 C ATOM 0 H ALA A 41 -1.027 -7.796 -6.263 1.00 10.00 H new ATOM 0 HA ALA A 41 -2.270 -5.207 -5.776 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -4.324 -6.200 -4.803 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -4.209 -6.508 -6.552 1.00 50.00 H new ATOM 0 HB3 ALA A 41 -3.822 -7.802 -5.393 1.00 50.00 H new ATOM 689 N LEU A 42 -1.997 -5.586 -3.249 1.00 10.00 N ATOM 690 CA LEU A 42 -1.526 -5.612 -1.861 1.00 10.00 C ATOM 691 C LEU A 42 -2.693 -5.229 -0.950 1.00 10.00 C ATOM 692 O LEU A 42 -3.280 -4.150 -1.111 1.00 50.00 O ATOM 693 CB LEU A 42 -0.358 -4.598 -1.644 1.00 50.00 C ATOM 694 CG LEU A 42 0.968 -4.877 -2.420 1.00 50.00 C ATOM 695 CD1 LEU A 42 2.008 -3.779 -2.169 1.00 50.00 C ATOM 696 CD2 LEU A 42 1.538 -6.259 -2.068 1.00 50.00 C ATOM 0 H LEU A 42 -2.607 -4.793 -3.448 1.00 10.00 H new ATOM 0 HA LEU A 42 -1.159 -6.612 -1.630 1.00 10.00 H new ATOM 0 HB2 LEU A 42 -0.713 -3.606 -1.923 1.00 50.00 H new ATOM 0 HB3 LEU A 42 -0.128 -4.567 -0.579 1.00 50.00 H new ATOM 0 HG LEU A 42 0.729 -4.871 -3.483 1.00 50.00 H new ATOM 0 HD11 LEU A 42 2.918 -4.006 -2.725 1.00 50.00 H new ATOM 0 HD12 LEU A 42 1.611 -2.819 -2.499 1.00 50.00 H new ATOM 0 HD13 LEU A 42 2.236 -3.730 -1.104 1.00 50.00 H new ATOM 0 HD21 LEU A 42 2.461 -6.424 -2.624 1.00 50.00 H new ATOM 0 HD22 LEU A 42 1.745 -6.306 -0.999 1.00 50.00 H new ATOM 0 HD23 LEU A 42 0.813 -7.029 -2.331 1.00 50.00 H new ATOM 708 N LYS A 43 -3.020 -6.100 0.005 1.00 10.00 N ATOM 709 CA LYS A 43 -3.976 -5.771 1.055 1.00 10.00 C ATOM 710 C LYS A 43 -3.224 -5.033 2.160 1.00 10.00 C ATOM 711 O LYS A 43 -2.383 -5.612 2.856 1.00 50.00 O ATOM 712 CB LYS A 43 -4.650 -7.033 1.645 1.00 50.00 C ATOM 713 CG LYS A 43 -5.598 -6.716 2.831 1.00 50.00 C ATOM 714 CD LYS A 43 -6.375 -7.943 3.341 1.00 50.00 C ATOM 715 CE LYS A 43 -7.392 -7.568 4.432 1.00 50.00 C ATOM 716 NZ LYS A 43 -8.378 -6.554 3.957 1.00 75.00 N ATOM 0 H LYS A 43 -2.633 -7.042 0.070 1.00 10.00 H new ATOM 0 HA LYS A 43 -4.766 -5.153 0.629 1.00 10.00 H new ATOM 0 HB2 LYS A 43 -5.215 -7.537 0.861 1.00 50.00 H new ATOM 0 HB3 LYS A 43 -3.879 -7.727 1.979 1.00 50.00 H new ATOM 0 HG2 LYS A 43 -5.014 -6.299 3.651 1.00 50.00 H new ATOM 0 HG3 LYS A 43 -6.308 -5.948 2.523 1.00 50.00 H new ATOM 0 HD2 LYS A 43 -6.895 -8.415 2.507 1.00 50.00 H new ATOM 0 HD3 LYS A 43 -5.674 -8.678 3.736 1.00 50.00 H new ATOM 0 HE2 LYS A 43 -7.922 -8.464 4.756 1.00 50.00 H new ATOM 0 HE3 LYS A 43 -6.863 -7.178 5.302 1.00 50.00 H new ATOM 0 HZ1 LYS A 43 -9.312 -6.761 4.364 1.00 75.00 H new ATOM 0 HZ2 LYS A 43 -8.073 -5.606 4.256 1.00 75.00 H new ATOM 0 HZ3 LYS A 43 -8.437 -6.587 2.919 1.00 75.00 H new ATOM 730 N VAL A 44 -3.519 -3.743 2.257 1.00 10.00 N ATOM 731 CA VAL A 44 -3.024 -2.869 3.317 1.00 10.00 C ATOM 732 C VAL A 44 -4.061 -2.851 4.467 1.00 10.00 C ATOM 733 O VAL A 44 -5.241 -3.164 4.251 1.00 50.00 O ATOM 734 CB VAL A 44 -2.775 -1.420 2.733 1.00 50.00 C ATOM 735 CG1 VAL A 44 -2.284 -0.439 3.812 1.00 50.00 C ATOM 736 CG2 VAL A 44 -1.799 -1.460 1.524 1.00 50.00 C ATOM 0 H VAL A 44 -4.121 -3.264 1.588 1.00 10.00 H new ATOM 0 HA VAL A 44 -2.076 -3.236 3.710 1.00 10.00 H new ATOM 0 HB VAL A 44 -3.736 -1.050 2.377 1.00 50.00 H new ATOM 0 HG11 VAL A 44 -2.126 0.543 3.366 1.00 50.00 H new ATOM 0 HG12 VAL A 44 -3.031 -0.363 4.602 1.00 50.00 H new ATOM 0 HG13 VAL A 44 -1.346 -0.801 4.233 1.00 50.00 H new ATOM 0 HG21 VAL A 44 -1.648 -0.449 1.145 1.00 50.00 H new ATOM 0 HG22 VAL A 44 -0.843 -1.875 1.842 1.00 50.00 H new ATOM 0 HG23 VAL A 44 -2.221 -2.084 0.736 1.00 50.00 H new ATOM 746 N ASP A 45 -3.600 -2.522 5.685 1.00 10.00 N ATOM 747 CA ASP A 45 -4.454 -2.364 6.870 1.00 10.00 C ATOM 748 C ASP A 45 -5.502 -1.262 6.624 1.00 10.00 C ATOM 749 O ASP A 45 -5.172 -0.201 6.071 1.00 50.00 O ATOM 750 CB ASP A 45 -3.564 -2.011 8.089 1.00 50.00 C ATOM 751 CG ASP A 45 -4.332 -1.949 9.424 1.00 50.00 C ATOM 752 OD1 ASP A 45 -4.497 -3.007 10.075 1.00 50.00 O ATOM 753 OD2 ASP A 45 -4.773 -0.847 9.828 1.00 50.00 O ATOM 0 H ASP A 45 -2.612 -2.357 5.875 1.00 10.00 H new ATOM 0 HA ASP A 45 -4.984 -3.295 7.070 1.00 10.00 H new ATOM 0 HB2 ASP A 45 -2.768 -2.751 8.173 1.00 50.00 H new ATOM 0 HB3 ASP A 45 -3.086 -1.048 7.911 1.00 50.00 H new ATOM 758 N GLY A 46 -6.766 -1.548 6.981 1.00 10.00 N ATOM 759 CA GLY A 46 -7.868 -0.597 6.824 1.00 10.00 C ATOM 760 C GLY A 46 -8.517 -0.634 5.445 1.00 10.00 C ATOM 761 O GLY A 46 -9.557 0.004 5.246 1.00 50.00 O ATOM 0 H GLY A 46 -7.046 -2.442 7.384 1.00 10.00 H new ATOM 0 HA2 GLY A 46 -8.626 -0.805 7.579 1.00 10.00 H new ATOM 0 HA3 GLY A 46 -7.497 0.410 7.014 1.00 10.00 H new ATOM 765 N ILE A 47 -7.919 -1.378 4.488 1.00 10.00 N ATOM 766 CA ILE A 47 -8.443 -1.494 3.110 1.00 10.00 C ATOM 767 C ILE A 47 -9.500 -2.615 3.035 1.00 10.00 C ATOM 768 O ILE A 47 -9.367 -3.638 3.724 1.00 50.00 O ATOM 769 CB ILE A 47 -7.277 -1.763 2.074 1.00 50.00 C ATOM 770 CG1 ILE A 47 -6.251 -0.584 2.094 1.00 50.00 C ATOM 771 CG2 ILE A 47 -7.804 -2.026 0.633 1.00 50.00 C ATOM 772 CD1 ILE A 47 -6.802 0.773 1.684 1.00 50.00 C ATOM 0 H ILE A 47 -7.065 -1.912 4.648 1.00 10.00 H new ATOM 0 HA ILE A 47 -8.913 -0.547 2.845 1.00 10.00 H new ATOM 0 HB ILE A 47 -6.771 -2.676 2.386 1.00 50.00 H new ATOM 0 HG12 ILE A 47 -5.840 -0.500 3.100 1.00 50.00 H new ATOM 0 HG13 ILE A 47 -5.423 -0.835 1.431 1.00 50.00 H new ATOM 0 HG21 ILE A 47 -6.962 -2.204 -0.036 1.00 50.00 H new ATOM 0 HG22 ILE A 47 -8.455 -2.900 0.638 1.00 50.00 H new ATOM 0 HG23 ILE A 47 -8.365 -1.158 0.287 1.00 50.00 H new ATOM 0 HD11 ILE A 47 -6.008 1.518 1.733 1.00 50.00 H new ATOM 0 HD12 ILE A 47 -7.185 0.717 0.665 1.00 50.00 H new ATOM 0 HD13 ILE A 47 -7.609 1.057 2.360 1.00 50.00 H new ATOM 784 N ALA A 48 -10.531 -2.390 2.181 1.00 10.00 N ATOM 785 CA ALA A 48 -11.689 -3.284 1.995 1.00 10.00 C ATOM 786 C ALA A 48 -11.255 -4.710 1.631 1.00 10.00 C ATOM 787 O ALA A 48 -11.700 -5.676 2.259 1.00 50.00 O ATOM 788 CB ALA A 48 -12.642 -2.712 0.921 1.00 50.00 C ATOM 0 H ALA A 48 -10.575 -1.559 1.591 1.00 10.00 H new ATOM 0 HA ALA A 48 -12.221 -3.339 2.945 1.00 10.00 H new ATOM 0 HB1 ALA A 48 -13.492 -3.383 0.795 1.00 50.00 H new ATOM 0 HB2 ALA A 48 -12.998 -1.731 1.235 1.00 50.00 H new ATOM 0 HB3 ALA A 48 -12.109 -2.619 -0.025 1.00 50.00 H new ATOM 794 N ALA A 49 -10.368 -4.837 0.621 1.00 10.00 N ATOM 795 CA ALA A 49 -9.770 -6.134 0.262 1.00 10.00 C ATOM 796 C ALA A 49 -8.354 -5.970 -0.297 1.00 10.00 C ATOM 797 O ALA A 49 -7.413 -6.527 0.259 1.00 50.00 O ATOM 798 CB ALA A 49 -10.667 -6.899 -0.733 1.00 50.00 C ATOM 0 H ALA A 49 -10.053 -4.058 0.043 1.00 10.00 H new ATOM 0 HA ALA A 49 -9.695 -6.721 1.177 1.00 10.00 H new ATOM 0 HB1 ALA A 49 -10.203 -7.853 -0.982 1.00 50.00 H new ATOM 0 HB2 ALA A 49 -11.643 -7.077 -0.281 1.00 50.00 H new ATOM 0 HB3 ALA A 49 -10.790 -6.308 -1.640 1.00 50.00 H new ATOM 804 N TRP A 50 -8.194 -5.198 -1.393 1.00 10.00 N ATOM 805 CA TRP A 50 -6.880 -5.009 -2.062 1.00 10.00 C ATOM 806 C TRP A 50 -6.727 -3.588 -2.625 1.00 10.00 C ATOM 807 O TRP A 50 -7.715 -2.890 -2.876 1.00 50.00 O ATOM 808 CB TRP A 50 -6.652 -6.026 -3.220 1.00 50.00 C ATOM 809 CG TRP A 50 -6.798 -7.480 -2.823 1.00 50.00 C ATOM 810 CD1 TRP A 50 -5.903 -8.241 -2.120 1.00 50.00 C ATOM 811 CD2 TRP A 50 -7.891 -8.358 -3.147 1.00 50.00 C ATOM 812 NE1 TRP A 50 -6.392 -9.514 -1.960 1.00 50.00 N ATOM 813 CE2 TRP A 50 -7.602 -9.616 -2.586 1.00 50.00 C ATOM 814 CE3 TRP A 50 -9.089 -8.197 -3.849 1.00 50.00 C ATOM 815 CZ2 TRP A 50 -8.461 -10.706 -2.706 1.00 50.00 C ATOM 816 CZ3 TRP A 50 -9.943 -9.276 -3.968 1.00 50.00 C ATOM 817 CH2 TRP A 50 -9.625 -10.520 -3.399 1.00 50.00 C ATOM 0 H TRP A 50 -8.959 -4.692 -1.838 1.00 10.00 H new ATOM 0 HA TRP A 50 -6.132 -5.179 -1.288 1.00 10.00 H new ATOM 0 HB2 TRP A 50 -7.360 -5.809 -4.020 1.00 50.00 H new ATOM 0 HB3 TRP A 50 -5.653 -5.873 -3.628 1.00 50.00 H new ATOM 0 HD1 TRP A 50 -4.952 -7.891 -1.746 1.00 50.00 H new ATOM 0 HE1 TRP A 50 -5.925 -10.266 -1.453 1.00 50.00 H new ATOM 0 HE3 TRP A 50 -9.343 -7.245 -4.291 1.00 50.00 H new ATOM 0 HZ2 TRP A 50 -8.217 -11.662 -2.268 1.00 50.00 H new ATOM 0 HZ3 TRP A 50 -10.871 -9.161 -4.508 1.00 50.00 H new ATOM 0 HH2 TRP A 50 -10.313 -11.345 -3.511 1.00 50.00 H new ATOM 828 N ILE A 51 -5.462 -3.193 -2.807 1.00 10.00 N ATOM 829 CA ILE A 51 -5.042 -2.015 -3.584 1.00 10.00 C ATOM 830 C ILE A 51 -4.106 -2.517 -4.690 1.00 10.00 C ATOM 831 O ILE A 51 -3.160 -3.248 -4.386 1.00 50.00 O ATOM 832 CB ILE A 51 -4.281 -0.948 -2.691 1.00 50.00 C ATOM 833 CG1 ILE A 51 -5.223 -0.360 -1.595 1.00 50.00 C ATOM 834 CG2 ILE A 51 -3.647 0.185 -3.547 1.00 50.00 C ATOM 835 CD1 ILE A 51 -6.430 0.397 -2.129 1.00 50.00 C ATOM 0 H ILE A 51 -4.674 -3.700 -2.405 1.00 10.00 H new ATOM 0 HA ILE A 51 -5.923 -1.517 -3.989 1.00 10.00 H new ATOM 0 HB ILE A 51 -3.464 -1.471 -2.194 1.00 50.00 H new ATOM 0 HG12 ILE A 51 -5.574 -1.175 -0.962 1.00 50.00 H new ATOM 0 HG13 ILE A 51 -4.644 0.310 -0.960 1.00 50.00 H new ATOM 0 HG21 ILE A 51 -3.137 0.892 -2.894 1.00 50.00 H new ATOM 0 HG22 ILE A 51 -2.930 -0.245 -4.246 1.00 50.00 H new ATOM 0 HG23 ILE A 51 -4.429 0.703 -4.102 1.00 50.00 H new ATOM 0 HD11 ILE A 51 -7.025 0.768 -1.295 1.00 50.00 H new ATOM 0 HD12 ILE A 51 -6.093 1.237 -2.736 1.00 50.00 H new ATOM 0 HD13 ILE A 51 -7.038 -0.271 -2.739 1.00 50.00 H new ATOM 847 N HIS A 52 -4.363 -2.124 -5.956 1.00 10.00 N ATOM 848 CA HIS A 52 -3.500 -2.490 -7.101 1.00 10.00 C ATOM 849 C HIS A 52 -2.054 -2.035 -6.794 1.00 10.00 C ATOM 850 O HIS A 52 -1.859 -0.866 -6.447 1.00 50.00 O ATOM 851 CB HIS A 52 -4.021 -1.823 -8.399 1.00 50.00 C ATOM 852 CG HIS A 52 -3.366 -2.308 -9.666 1.00 50.00 C ATOM 853 ND1 HIS A 52 -2.150 -1.850 -10.120 1.00 50.00 N ATOM 854 CD2 HIS A 52 -3.783 -3.217 -10.582 1.00 50.00 C ATOM 855 CE1 HIS A 52 -1.849 -2.454 -11.251 1.00 50.00 C ATOM 856 NE2 HIS A 52 -2.822 -3.283 -11.548 1.00 50.00 N ATOM 0 H HIS A 52 -5.166 -1.550 -6.212 1.00 10.00 H new ATOM 0 HA HIS A 52 -3.517 -3.570 -7.250 1.00 10.00 H new ATOM 0 HB2 HIS A 52 -5.095 -1.995 -8.473 1.00 50.00 H new ATOM 0 HB3 HIS A 52 -3.875 -0.746 -8.321 1.00 50.00 H new ATOM 0 HD2 HIS A 52 -4.703 -3.782 -10.552 1.00 50.00 H new ATOM 0 HE1 HIS A 52 -0.954 -2.294 -11.834 1.00 50.00 H new ATOM 0 HE2 HIS A 52 -2.855 -3.883 -12.372 1.00 50.00 H new ATOM 865 N ALA A 53 -1.085 -2.972 -6.920 1.00 10.00 N ATOM 866 CA ALA A 53 0.294 -2.849 -6.378 1.00 10.00 C ATOM 867 C ALA A 53 1.005 -1.540 -6.774 1.00 10.00 C ATOM 868 O ALA A 53 1.689 -0.948 -5.951 1.00 50.00 O ATOM 869 CB ALA A 53 1.142 -4.083 -6.779 1.00 50.00 C ATOM 0 H ALA A 53 -1.240 -3.853 -7.410 1.00 10.00 H new ATOM 0 HA ALA A 53 0.194 -2.813 -5.293 1.00 10.00 H new ATOM 0 HB1 ALA A 53 2.149 -3.979 -6.375 1.00 50.00 H new ATOM 0 HB2 ALA A 53 0.682 -4.986 -6.379 1.00 50.00 H new ATOM 0 HB3 ALA A 53 1.192 -4.153 -7.866 1.00 50.00 H new ATOM 875 N ALA A 54 0.802 -1.083 -8.024 1.00 10.00 N ATOM 876 CA ALA A 54 1.465 0.138 -8.553 1.00 10.00 C ATOM 877 C ALA A 54 0.942 1.453 -7.912 1.00 10.00 C ATOM 878 O ALA A 54 1.453 2.537 -8.209 1.00 50.00 O ATOM 879 CB ALA A 54 1.348 0.181 -10.081 1.00 50.00 C ATOM 0 H ALA A 54 0.182 -1.539 -8.694 1.00 10.00 H new ATOM 0 HA ALA A 54 2.517 0.073 -8.274 1.00 10.00 H new ATOM 0 HB1 ALA A 54 1.837 1.079 -10.458 1.00 50.00 H new ATOM 0 HB2 ALA A 54 1.828 -0.700 -10.508 1.00 50.00 H new ATOM 0 HB3 ALA A 54 0.296 0.194 -10.365 1.00 50.00 H new ATOM 885 N HIS A 55 -0.079 1.344 -7.041 1.00 10.00 N ATOM 886 CA HIS A 55 -0.570 2.457 -6.188 1.00 10.00 C ATOM 887 C HIS A 55 0.039 2.361 -4.778 1.00 10.00 C ATOM 888 O HIS A 55 -0.464 2.992 -3.847 1.00 50.00 O ATOM 889 CB HIS A 55 -2.127 2.426 -6.078 1.00 50.00 C ATOM 890 CG HIS A 55 -2.871 2.879 -7.298 1.00 50.00 C ATOM 891 ND1 HIS A 55 -3.078 4.206 -7.595 1.00 50.00 N ATOM 892 CD2 HIS A 55 -3.465 2.181 -8.287 1.00 50.00 C ATOM 893 CE1 HIS A 55 -3.779 4.301 -8.705 1.00 50.00 C ATOM 894 NE2 HIS A 55 -4.024 3.089 -9.148 1.00 50.00 N ATOM 0 H HIS A 55 -0.595 0.475 -6.904 1.00 10.00 H new ATOM 0 HA HIS A 55 -0.264 3.394 -6.653 1.00 10.00 H new ATOM 0 HB2 HIS A 55 -2.437 1.408 -5.843 1.00 50.00 H new ATOM 0 HB3 HIS A 55 -2.427 3.053 -5.238 1.00 50.00 H new ATOM 0 HD1 HIS A 55 -2.741 4.994 -7.041 1.00 50.00 H new ATOM 0 HD2 HIS A 55 -3.495 1.106 -8.383 1.00 50.00 H new ATOM 0 HE1 HIS A 55 -4.099 5.220 -9.173 1.00 50.00 H new ATOM 903 N VAL A 56 1.109 1.560 -4.612 1.00 10.00 N ATOM 904 CA VAL A 56 1.775 1.356 -3.309 1.00 10.00 C ATOM 905 C VAL A 56 3.304 1.490 -3.483 1.00 10.00 C ATOM 906 O VAL A 56 3.884 0.867 -4.371 1.00 50.00 O ATOM 907 CB VAL A 56 1.441 -0.060 -2.691 1.00 50.00 C ATOM 908 CG1 VAL A 56 2.121 -0.248 -1.317 1.00 50.00 C ATOM 909 CG2 VAL A 56 -0.087 -0.302 -2.586 1.00 50.00 C ATOM 0 H VAL A 56 1.536 1.036 -5.376 1.00 10.00 H new ATOM 0 HA VAL A 56 1.403 2.118 -2.624 1.00 10.00 H new ATOM 0 HB VAL A 56 1.844 -0.807 -3.375 1.00 50.00 H new ATOM 0 HG11 VAL A 56 1.871 -1.232 -0.919 1.00 50.00 H new ATOM 0 HG12 VAL A 56 3.202 -0.167 -1.432 1.00 50.00 H new ATOM 0 HG13 VAL A 56 1.770 0.521 -0.629 1.00 50.00 H new ATOM 0 HG21 VAL A 56 -0.271 -1.287 -2.156 1.00 50.00 H new ATOM 0 HG22 VAL A 56 -0.533 0.461 -1.948 1.00 50.00 H new ATOM 0 HG23 VAL A 56 -0.533 -0.251 -3.579 1.00 50.00 H new ATOM 919 N LYS A 57 3.943 2.301 -2.622 1.00 10.00 N ATOM 920 CA LYS A 57 5.401 2.470 -2.591 1.00 10.00 C ATOM 921 C LYS A 57 5.947 1.879 -1.285 1.00 10.00 C ATOM 922 O LYS A 57 5.538 2.311 -0.212 1.00 50.00 O ATOM 923 CB LYS A 57 5.768 3.976 -2.682 1.00 50.00 C ATOM 924 CG LYS A 57 7.292 4.268 -2.591 1.00 50.00 C ATOM 925 CD LYS A 57 7.632 5.776 -2.616 1.00 50.00 C ATOM 926 CE LYS A 57 7.238 6.467 -3.929 1.00 50.00 C ATOM 927 NZ LYS A 57 8.001 5.924 -5.079 1.00 75.00 N ATOM 0 H LYS A 57 3.455 2.861 -1.923 1.00 10.00 H new ATOM 0 HA LYS A 57 5.843 1.952 -3.442 1.00 10.00 H new ATOM 0 HB2 LYS A 57 5.389 4.374 -3.623 1.00 50.00 H new ATOM 0 HB3 LYS A 57 5.259 4.511 -1.881 1.00 50.00 H new ATOM 0 HG2 LYS A 57 7.684 3.830 -1.673 1.00 50.00 H new ATOM 0 HG3 LYS A 57 7.799 3.775 -3.421 1.00 50.00 H new ATOM 0 HD2 LYS A 57 7.124 6.269 -1.787 1.00 50.00 H new ATOM 0 HD3 LYS A 57 8.702 5.902 -2.454 1.00 50.00 H new ATOM 0 HE2 LYS A 57 6.170 6.335 -4.105 1.00 50.00 H new ATOM 0 HE3 LYS A 57 7.417 7.539 -3.845 1.00 50.00 H new ATOM 0 HZ1 LYS A 57 7.812 6.500 -5.924 1.00 75.00 H new ATOM 0 HZ2 LYS A 57 9.018 5.948 -4.863 1.00 75.00 H new ATOM 0 HZ3 LYS A 57 7.708 4.942 -5.257 1.00 75.00 H new ATOM 941 N ALA A 58 6.869 0.905 -1.377 1.00 10.00 N ATOM 942 CA ALA A 58 7.518 0.312 -0.188 1.00 10.00 C ATOM 943 C ALA A 58 8.386 1.375 0.523 1.00 10.00 C ATOM 944 O ALA A 58 9.216 2.028 -0.113 1.00 50.00 O ATOM 945 CB ALA A 58 8.367 -0.905 -0.587 1.00 50.00 C ATOM 0 H ALA A 58 7.184 0.509 -2.263 1.00 10.00 H new ATOM 0 HA ALA A 58 6.746 -0.027 0.502 1.00 10.00 H new ATOM 0 HB1 ALA A 58 8.837 -1.328 0.301 1.00 50.00 H new ATOM 0 HB2 ALA A 58 7.729 -1.656 -1.053 1.00 50.00 H new ATOM 0 HB3 ALA A 58 9.138 -0.595 -1.293 1.00 50.00 H new ATOM 951 N ALA A 59 8.159 1.557 1.830 1.00 10.00 N ATOM 952 CA ALA A 59 8.879 2.541 2.663 1.00 10.00 C ATOM 953 C ALA A 59 9.773 1.811 3.681 1.00 10.00 C ATOM 954 O ALA A 59 9.416 0.744 4.183 1.00 50.00 O ATOM 955 CB ALA A 59 7.866 3.464 3.369 1.00 50.00 C ATOM 0 H ALA A 59 7.463 1.021 2.349 1.00 10.00 H new ATOM 0 HA ALA A 59 9.520 3.157 2.032 1.00 10.00 H new ATOM 0 HB1 ALA A 59 8.401 4.189 3.983 1.00 50.00 H new ATOM 0 HB2 ALA A 59 7.271 3.990 2.622 1.00 50.00 H new ATOM 0 HB3 ALA A 59 7.209 2.867 4.002 1.00 50.00 H new