USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=10 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 -131:sc= -0.22 (180deg=-0.934) 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 180:sc= -0.122 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -2:sc= 1.18 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0109) USER MOD Single : A 52 HIS : no HD1:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 55 HIS : no HE2:sc= 0.133 K(o=0.13,f=-1.5!) USER MOD Single : A 57 LYS NZ :NH3+ -118:sc= -0.128 (180deg=-2.24!) USER MOD ----------------------------------------------------------------- ATOM 140 N MET A 9 5.783 -9.693 3.744 1.00 10.00 N ATOM 141 CA MET A 9 5.268 -10.193 5.037 1.00 10.00 C ATOM 142 C MET A 9 4.225 -9.225 5.632 1.00 10.00 C ATOM 143 O MET A 9 3.965 -8.148 5.073 1.00 50.00 O ATOM 144 CB MET A 9 6.433 -10.407 6.033 1.00 50.00 C ATOM 145 CG MET A 9 7.174 -9.127 6.457 1.00 50.00 C ATOM 146 SD MET A 9 8.306 -9.407 7.827 1.00 50.00 S ATOM 147 CE MET A 9 7.176 -9.873 9.150 1.00 75.00 C ATOM 0 HA MET A 9 4.777 -11.149 4.858 1.00 10.00 H new ATOM 0 HB2 MET A 9 6.042 -10.894 6.926 1.00 50.00 H new ATOM 0 HB3 MET A 9 7.152 -11.093 5.585 1.00 50.00 H new ATOM 0 HG2 MET A 9 7.730 -8.734 5.606 1.00 50.00 H new ATOM 0 HG3 MET A 9 6.446 -8.367 6.741 1.00 50.00 H new ATOM 0 HE1 MET A 9 7.404 -9.293 10.044 1.00 75.00 H new ATOM 0 HE2 MET A 9 6.150 -9.673 8.840 1.00 75.00 H new ATOM 0 HE3 MET A 9 7.289 -10.935 9.368 1.00 75.00 H new ATOM 157 N VAL A 10 3.618 -9.639 6.766 1.00 10.00 N ATOM 158 CA VAL A 10 2.694 -8.786 7.532 1.00 10.00 C ATOM 159 C VAL A 10 3.443 -7.566 8.129 1.00 10.00 C ATOM 160 O VAL A 10 4.576 -7.703 8.617 1.00 50.00 O ATOM 161 CB VAL A 10 1.962 -9.593 8.674 1.00 50.00 C ATOM 162 CG1 VAL A 10 1.169 -10.783 8.098 1.00 50.00 C ATOM 163 CG2 VAL A 10 2.945 -10.075 9.771 1.00 50.00 C ATOM 0 H VAL A 10 3.755 -10.566 7.170 1.00 10.00 H new ATOM 0 HA VAL A 10 1.932 -8.428 6.839 1.00 10.00 H new ATOM 0 HB VAL A 10 1.259 -8.905 9.143 1.00 50.00 H new ATOM 0 HG11 VAL A 10 0.676 -11.319 8.909 1.00 50.00 H new ATOM 0 HG12 VAL A 10 0.419 -10.416 7.398 1.00 50.00 H new ATOM 0 HG13 VAL A 10 1.850 -11.457 7.579 1.00 50.00 H new ATOM 0 HG21 VAL A 10 2.396 -10.625 10.535 1.00 50.00 H new ATOM 0 HG22 VAL A 10 3.697 -10.726 9.325 1.00 50.00 H new ATOM 0 HG23 VAL A 10 3.434 -9.213 10.225 1.00 50.00 H new ATOM 173 N GLY A 11 2.827 -6.377 8.037 1.00 10.00 N ATOM 174 CA GLY A 11 3.400 -5.170 8.644 1.00 10.00 C ATOM 175 C GLY A 11 4.439 -4.476 7.770 1.00 10.00 C ATOM 176 O GLY A 11 5.126 -3.561 8.247 1.00 50.00 O ATOM 0 H GLY A 11 1.942 -6.228 7.553 1.00 10.00 H new ATOM 0 HA2 GLY A 11 2.596 -4.468 8.863 1.00 10.00 H new ATOM 0 HA3 GLY A 11 3.859 -5.436 9.596 1.00 10.00 H new ATOM 180 N ASP A 12 4.576 -4.916 6.501 1.00 10.00 N ATOM 181 CA ASP A 12 5.545 -4.327 5.553 1.00 10.00 C ATOM 182 C ASP A 12 5.134 -2.869 5.245 1.00 10.00 C ATOM 183 O ASP A 12 4.184 -2.644 4.494 1.00 50.00 O ATOM 184 CB ASP A 12 5.603 -5.176 4.243 1.00 50.00 C ATOM 185 CG ASP A 12 6.727 -4.782 3.251 1.00 50.00 C ATOM 186 OD1 ASP A 12 7.542 -3.865 3.534 1.00 50.00 O ATOM 187 OD2 ASP A 12 6.792 -5.393 2.160 1.00 50.00 O ATOM 0 H ASP A 12 4.025 -5.680 6.109 1.00 10.00 H new ATOM 0 HA ASP A 12 6.540 -4.328 5.999 1.00 10.00 H new ATOM 0 HB2 ASP A 12 5.730 -6.224 4.514 1.00 50.00 H new ATOM 0 HB3 ASP A 12 4.644 -5.093 3.732 1.00 50.00 H new ATOM 192 N THR A 13 5.875 -1.891 5.799 1.00 10.00 N ATOM 193 CA THR A 13 5.458 -0.478 5.798 1.00 10.00 C ATOM 194 C THR A 13 5.574 0.131 4.392 1.00 10.00 C ATOM 195 O THR A 13 6.630 0.084 3.753 1.00 50.00 O ATOM 196 CB THR A 13 6.289 0.364 6.815 1.00 50.00 C ATOM 197 OG1 THR A 13 6.189 -0.233 8.125 1.00 50.00 O ATOM 198 CG2 THR A 13 5.807 1.839 6.877 1.00 50.00 C ATOM 0 H THR A 13 6.772 -2.057 6.256 1.00 10.00 H new ATOM 0 HA THR A 13 4.413 -0.451 6.106 1.00 10.00 H new ATOM 0 HB THR A 13 7.326 0.368 6.479 1.00 50.00 H new ATOM 0 HG1 THR A 13 6.712 0.293 8.765 1.00 50.00 H new ATOM 0 HG21 THR A 13 6.412 2.390 7.597 1.00 50.00 H new ATOM 0 HG22 THR A 13 5.908 2.296 5.893 1.00 50.00 H new ATOM 0 HG23 THR A 13 4.762 1.868 7.185 1.00 50.00 H new ATOM 206 N VAL A 14 4.445 0.661 3.909 1.00 10.00 N ATOM 207 CA VAL A 14 4.304 1.247 2.576 1.00 10.00 C ATOM 208 C VAL A 14 3.451 2.532 2.647 1.00 10.00 C ATOM 209 O VAL A 14 3.040 2.969 3.727 1.00 50.00 O ATOM 210 CB VAL A 14 3.633 0.224 1.581 1.00 50.00 C ATOM 211 CG1 VAL A 14 4.522 -1.023 1.340 1.00 50.00 C ATOM 212 CG2 VAL A 14 2.216 -0.179 2.062 1.00 50.00 C ATOM 0 H VAL A 14 3.582 0.694 4.451 1.00 10.00 H new ATOM 0 HA VAL A 14 5.300 1.492 2.207 1.00 10.00 H new ATOM 0 HB VAL A 14 3.530 0.731 0.622 1.00 50.00 H new ATOM 0 HG11 VAL A 14 4.020 -1.700 0.649 1.00 50.00 H new ATOM 0 HG12 VAL A 14 5.477 -0.713 0.915 1.00 50.00 H new ATOM 0 HG13 VAL A 14 4.696 -1.535 2.287 1.00 50.00 H new ATOM 0 HG21 VAL A 14 1.779 -0.885 1.356 1.00 50.00 H new ATOM 0 HG22 VAL A 14 2.284 -0.645 3.045 1.00 50.00 H new ATOM 0 HG23 VAL A 14 1.587 0.709 2.124 1.00 50.00 H new ATOM 222 N TRP A 15 3.213 3.130 1.479 1.00 10.00 N ATOM 223 CA TRP A 15 2.252 4.223 1.286 1.00 10.00 C ATOM 224 C TRP A 15 1.252 3.795 0.214 1.00 10.00 C ATOM 225 O TRP A 15 1.561 2.910 -0.604 1.00 50.00 O ATOM 226 CB TRP A 15 2.967 5.518 0.813 1.00 50.00 C ATOM 227 CG TRP A 15 3.900 6.151 1.819 1.00 50.00 C ATOM 228 CD1 TRP A 15 3.804 6.125 3.184 1.00 50.00 C ATOM 229 CD2 TRP A 15 5.061 6.934 1.521 1.00 50.00 C ATOM 230 NE1 TRP A 15 4.834 6.838 3.742 1.00 50.00 N ATOM 231 CE2 TRP A 15 5.621 7.340 2.744 1.00 50.00 C ATOM 232 CE3 TRP A 15 5.687 7.318 0.336 1.00 50.00 C ATOM 233 CZ2 TRP A 15 6.765 8.128 2.811 1.00 50.00 C ATOM 234 CZ3 TRP A 15 6.820 8.100 0.404 1.00 50.00 C ATOM 235 CH2 TRP A 15 7.353 8.492 1.633 1.00 50.00 C ATOM 0 H TRP A 15 3.693 2.864 0.619 1.00 10.00 H new ATOM 0 HA TRP A 15 1.754 4.430 2.233 1.00 10.00 H new ATOM 0 HB2 TRP A 15 3.534 5.290 -0.089 1.00 50.00 H new ATOM 0 HB3 TRP A 15 2.209 6.250 0.536 1.00 50.00 H new ATOM 0 HD1 TRP A 15 3.030 5.617 3.740 1.00 50.00 H new ATOM 0 HE1 TRP A 15 4.988 6.972 4.741 1.00 50.00 H new ATOM 0 HE3 TRP A 15 5.291 7.008 -0.620 1.00 50.00 H new ATOM 0 HZ2 TRP A 15 7.174 8.441 3.760 1.00 50.00 H new ATOM 0 HZ3 TRP A 15 7.303 8.415 -0.509 1.00 50.00 H new ATOM 0 HH2 TRP A 15 8.249 9.095 1.653 1.00 50.00 H new ATOM 246 N VAL A 16 0.071 4.428 0.197 1.00 10.00 N ATOM 247 CA VAL A 16 -0.872 4.258 -0.916 1.00 10.00 C ATOM 248 C VAL A 16 -0.918 5.565 -1.721 1.00 10.00 C ATOM 249 O VAL A 16 -1.512 6.566 -1.299 1.00 50.00 O ATOM 250 CB VAL A 16 -2.321 3.828 -0.455 1.00 50.00 C ATOM 251 CG1 VAL A 16 -3.242 3.597 -1.686 1.00 50.00 C ATOM 252 CG2 VAL A 16 -2.267 2.560 0.428 1.00 50.00 C ATOM 0 H VAL A 16 -0.252 5.056 0.933 1.00 10.00 H new ATOM 0 HA VAL A 16 -0.512 3.437 -1.537 1.00 10.00 H new ATOM 0 HB VAL A 16 -2.739 4.639 0.141 1.00 50.00 H new ATOM 0 HG11 VAL A 16 -4.235 3.302 -1.347 1.00 50.00 H new ATOM 0 HG12 VAL A 16 -3.315 4.518 -2.264 1.00 50.00 H new ATOM 0 HG13 VAL A 16 -2.823 2.809 -2.311 1.00 50.00 H new ATOM 0 HG21 VAL A 16 -3.277 2.285 0.732 1.00 50.00 H new ATOM 0 HG22 VAL A 16 -1.823 1.741 -0.138 1.00 50.00 H new ATOM 0 HG23 VAL A 16 -1.663 2.759 1.313 1.00 50.00 H new ATOM 262 N ARG A 17 -0.226 5.533 -2.862 1.00 10.00 N ATOM 263 CA ARG A 17 -0.233 6.584 -3.874 1.00 10.00 C ATOM 264 C ARG A 17 -1.566 6.553 -4.650 1.00 10.00 C ATOM 265 O ARG A 17 -1.743 5.784 -5.602 1.00 50.00 O ATOM 266 CB ARG A 17 0.999 6.382 -4.806 1.00 50.00 C ATOM 267 CG ARG A 17 1.126 7.383 -5.969 1.00 50.00 C ATOM 268 CD ARG A 17 2.403 7.156 -6.802 1.00 50.00 C ATOM 269 NE ARG A 17 2.490 5.798 -7.388 1.00 50.00 N ATOM 270 CZ ARG A 17 3.524 5.342 -8.126 1.00 50.00 C ATOM 271 NH1 ARG A 17 4.579 6.121 -8.392 1.00 75.00 N ATOM 272 NH2 ARG A 17 3.489 4.100 -8.603 1.00 75.00 N ATOM 0 H ARG A 17 0.374 4.747 -3.112 1.00 10.00 H new ATOM 0 HA ARG A 17 -0.156 7.569 -3.413 1.00 10.00 H new ATOM 0 HB2 ARG A 17 1.903 6.440 -4.200 1.00 50.00 H new ATOM 0 HB3 ARG A 17 0.957 5.375 -5.220 1.00 50.00 H new ATOM 0 HG2 ARG A 17 0.253 7.297 -6.616 1.00 50.00 H new ATOM 0 HG3 ARG A 17 1.130 8.398 -5.572 1.00 50.00 H new ATOM 0 HD2 ARG A 17 2.440 7.893 -7.604 1.00 50.00 H new ATOM 0 HD3 ARG A 17 3.275 7.328 -6.171 1.00 50.00 H new ATOM 0 HE ARG A 17 1.711 5.161 -7.221 1.00 50.00 H new ATOM 0 HH11 ARG A 17 4.611 7.076 -8.035 1.00 75.00 H new ATOM 0 HH12 ARG A 17 5.352 5.760 -8.951 1.00 75.00 H new ATOM 0 HH21 ARG A 17 2.686 3.502 -8.410 1.00 75.00 H new ATOM 0 HH22 ARG A 17 4.266 3.746 -9.162 1.00 75.00 H new ATOM 286 N ARG A 18 -2.515 7.358 -4.173 1.00 10.00 N ATOM 287 CA ARG A 18 -3.836 7.538 -4.790 1.00 10.00 C ATOM 288 C ARG A 18 -3.796 8.784 -5.725 1.00 10.00 C ATOM 289 O ARG A 18 -2.796 9.515 -5.739 1.00 50.00 O ATOM 290 CB ARG A 18 -4.899 7.648 -3.651 1.00 50.00 C ATOM 291 CG ARG A 18 -6.359 7.856 -4.111 1.00 50.00 C ATOM 292 CD ARG A 18 -7.390 7.681 -2.979 1.00 50.00 C ATOM 293 NE ARG A 18 -7.554 6.269 -2.572 1.00 75.00 N ATOM 294 CZ ARG A 18 -8.308 5.360 -3.221 1.00 75.00 C ATOM 295 NH1 ARG A 18 -8.976 5.676 -4.330 1.00 75.00 N ATOM 296 NH2 ARG A 18 -8.388 4.125 -2.756 1.00 75.00 N ATOM 0 H ARG A 18 -2.388 7.917 -3.329 1.00 10.00 H new ATOM 0 HA ARG A 18 -4.114 6.689 -5.414 1.00 10.00 H new ATOM 0 HB2 ARG A 18 -4.854 6.741 -3.049 1.00 50.00 H new ATOM 0 HB3 ARG A 18 -4.622 8.477 -3.000 1.00 50.00 H new ATOM 0 HG2 ARG A 18 -6.460 8.856 -4.532 1.00 50.00 H new ATOM 0 HG3 ARG A 18 -6.584 7.149 -4.910 1.00 50.00 H new ATOM 0 HD2 ARG A 18 -7.080 8.270 -2.116 1.00 50.00 H new ATOM 0 HD3 ARG A 18 -8.352 8.075 -3.305 1.00 50.00 H new ATOM 0 HE ARG A 18 -7.058 5.959 -1.736 1.00 75.00 H new ATOM 0 HH11 ARG A 18 -8.923 6.623 -4.705 1.00 75.00 H new ATOM 0 HH12 ARG A 18 -9.540 4.971 -4.804 1.00 75.00 H new ATOM 0 HH21 ARG A 18 -7.881 3.865 -1.910 1.00 75.00 H new ATOM 0 HH22 ARG A 18 -8.957 3.433 -3.243 1.00 75.00 H new ATOM 443 N ARG A 27 -1.029 11.708 -5.204 1.00 10.00 N ATOM 444 CA ARG A 27 -0.868 11.935 -3.756 1.00 10.00 C ATOM 445 C ARG A 27 -0.657 10.605 -3.021 1.00 10.00 C ATOM 446 O ARG A 27 -1.587 9.794 -2.908 1.00 50.00 O ATOM 447 CB ARG A 27 -2.097 12.685 -3.175 1.00 50.00 C ATOM 448 CG ARG A 27 -1.962 13.071 -1.677 1.00 50.00 C ATOM 449 CD ARG A 27 -3.170 13.861 -1.128 1.00 50.00 C ATOM 450 NE ARG A 27 -2.950 14.292 0.271 1.00 50.00 N ATOM 451 CZ ARG A 27 -2.974 15.564 0.713 1.00 75.00 C ATOM 452 NH1 ARG A 27 -3.209 16.575 -0.120 1.00 75.00 N ATOM 453 NH2 ARG A 27 -2.754 15.810 1.996 1.00 75.00 N ATOM 0 HA ARG A 27 0.015 12.557 -3.607 1.00 10.00 H new ATOM 0 HB2 ARG A 27 -2.264 13.591 -3.758 1.00 50.00 H new ATOM 0 HB3 ARG A 27 -2.981 12.060 -3.298 1.00 50.00 H new ATOM 0 HG2 ARG A 27 -1.834 12.163 -1.087 1.00 50.00 H new ATOM 0 HG3 ARG A 27 -1.059 13.667 -1.544 1.00 50.00 H new ATOM 0 HD2 ARG A 27 -3.349 14.735 -1.754 1.00 50.00 H new ATOM 0 HD3 ARG A 27 -4.065 13.242 -1.182 1.00 50.00 H new ATOM 0 HE ARG A 27 -2.764 13.563 0.960 1.00 50.00 H new ATOM 0 HH11 ARG A 27 -3.374 16.392 -1.110 1.00 75.00 H new ATOM 0 HH12 ARG A 27 -3.224 17.532 0.231 1.00 75.00 H new ATOM 0 HH21 ARG A 27 -2.569 15.040 2.639 1.00 75.00 H new ATOM 0 HH22 ARG A 27 -2.770 16.770 2.341 1.00 75.00 H new ATOM 467 N TRP A 28 0.578 10.375 -2.555 1.00 10.00 N ATOM 468 CA TRP A 28 0.869 9.283 -1.616 1.00 10.00 C ATOM 469 C TRP A 28 0.331 9.651 -0.226 1.00 10.00 C ATOM 470 O TRP A 28 0.411 10.813 0.189 1.00 50.00 O ATOM 471 CB TRP A 28 2.389 8.950 -1.560 1.00 50.00 C ATOM 472 CG TRP A 28 3.300 10.109 -1.186 1.00 50.00 C ATOM 473 CD1 TRP A 28 3.910 10.976 -2.046 1.00 50.00 C ATOM 474 CD2 TRP A 28 3.708 10.517 0.136 1.00 50.00 C ATOM 475 NE1 TRP A 28 4.659 11.886 -1.353 1.00 50.00 N ATOM 476 CE2 TRP A 28 4.556 11.626 -0.015 1.00 50.00 C ATOM 477 CE3 TRP A 28 3.439 10.050 1.431 1.00 50.00 C ATOM 478 CZ2 TRP A 28 5.135 12.276 1.069 1.00 50.00 C ATOM 479 CZ3 TRP A 28 4.017 10.695 2.508 1.00 50.00 C ATOM 480 CH2 TRP A 28 4.858 11.798 2.321 1.00 50.00 C ATOM 0 H TRP A 28 1.393 10.932 -2.813 1.00 10.00 H new ATOM 0 HA TRP A 28 0.368 8.382 -1.970 1.00 10.00 H new ATOM 0 HB2 TRP A 28 2.540 8.145 -0.841 1.00 50.00 H new ATOM 0 HB3 TRP A 28 2.696 8.569 -2.534 1.00 50.00 H new ATOM 0 HD1 TRP A 28 3.815 10.947 -3.121 1.00 50.00 H new ATOM 0 HE1 TRP A 28 5.207 12.639 -1.768 1.00 50.00 H new ATOM 0 HE3 TRP A 28 2.791 9.200 1.584 1.00 50.00 H new ATOM 0 HZ2 TRP A 28 5.782 13.129 0.928 1.00 50.00 H new ATOM 0 HZ3 TRP A 28 3.817 10.343 3.509 1.00 50.00 H new ATOM 0 HH2 TRP A 28 5.297 12.281 3.181 1.00 50.00 H new ATOM 491 N LYS A 29 -0.248 8.671 0.461 1.00 10.00 N ATOM 492 CA LYS A 29 -0.710 8.808 1.856 1.00 10.00 C ATOM 493 C LYS A 29 0.011 7.775 2.715 1.00 10.00 C ATOM 494 O LYS A 29 0.314 6.682 2.224 1.00 50.00 O ATOM 495 CB LYS A 29 -2.246 8.608 1.942 1.00 50.00 C ATOM 496 CG LYS A 29 -3.080 9.726 1.268 1.00 50.00 C ATOM 497 CD LYS A 29 -4.604 9.457 1.330 1.00 50.00 C ATOM 498 CE LYS A 29 -5.131 9.326 2.773 1.00 50.00 C ATOM 499 NZ LYS A 29 -6.585 9.017 2.816 1.00 75.00 N ATOM 0 H LYS A 29 -0.416 7.745 0.068 1.00 10.00 H new ATOM 0 HA LYS A 29 -0.482 9.810 2.220 1.00 10.00 H new ATOM 0 HB2 LYS A 29 -2.501 7.654 1.481 1.00 50.00 H new ATOM 0 HB3 LYS A 29 -2.532 8.542 2.992 1.00 50.00 H new ATOM 0 HG2 LYS A 29 -2.863 10.678 1.754 1.00 50.00 H new ATOM 0 HG3 LYS A 29 -2.775 9.823 0.226 1.00 50.00 H new ATOM 0 HD2 LYS A 29 -5.132 10.268 0.828 1.00 50.00 H new ATOM 0 HD3 LYS A 29 -4.829 8.542 0.782 1.00 50.00 H new ATOM 0 HE2 LYS A 29 -4.579 8.540 3.289 1.00 50.00 H new ATOM 0 HE3 LYS A 29 -4.943 10.255 3.312 1.00 50.00 H new ATOM 0 HZ1 LYS A 29 -6.894 8.938 3.806 1.00 75.00 H new ATOM 0 HZ2 LYS A 29 -7.116 9.779 2.347 1.00 75.00 H new ATOM 0 HZ3 LYS A 29 -6.763 8.118 2.325 1.00 75.00 H new ATOM 513 N GLY A 30 0.263 8.117 3.989 1.00 10.00 N ATOM 514 CA GLY A 30 0.929 7.211 4.915 1.00 10.00 C ATOM 515 C GLY A 30 0.670 7.577 6.383 1.00 10.00 C ATOM 516 O GLY A 30 0.038 8.604 6.652 1.00 50.00 O ATOM 0 H GLY A 30 0.011 9.019 4.394 1.00 10.00 H new ATOM 0 HA2 GLY A 30 0.586 6.193 4.732 1.00 10.00 H new ATOM 0 HA3 GLY A 30 2.002 7.225 4.724 1.00 10.00 H new ATOM 520 N PRO A 31 1.156 6.755 7.371 1.00 10.00 N ATOM 521 CA PRO A 31 1.842 5.461 7.114 1.00 10.00 C ATOM 522 C PRO A 31 0.854 4.276 6.950 1.00 10.00 C ATOM 523 O PRO A 31 -0.171 4.196 7.636 1.00 50.00 O ATOM 524 CB PRO A 31 2.724 5.299 8.374 1.00 50.00 C ATOM 525 CG PRO A 31 1.929 5.940 9.477 1.00 50.00 C ATOM 526 CD PRO A 31 1.122 7.064 8.835 1.00 50.00 C ATOM 0 HA PRO A 31 2.402 5.459 6.179 1.00 10.00 H new ATOM 0 HB2 PRO A 31 2.922 4.249 8.587 1.00 50.00 H new ATOM 0 HB3 PRO A 31 3.691 5.786 8.247 1.00 50.00 H new ATOM 0 HG2 PRO A 31 1.271 5.213 9.953 1.00 50.00 H new ATOM 0 HG3 PRO A 31 2.587 6.330 10.253 1.00 50.00 H new ATOM 0 HD2 PRO A 31 0.100 7.086 9.213 1.00 50.00 H new ATOM 0 HD3 PRO A 31 1.561 8.039 9.046 1.00 50.00 H new ATOM 534 N TYR A 32 1.172 3.381 6.015 1.00 10.00 N ATOM 535 CA TYR A 32 0.426 2.129 5.775 1.00 10.00 C ATOM 536 C TYR A 32 1.363 0.931 5.955 1.00 10.00 C ATOM 537 O TYR A 32 2.572 1.116 6.102 1.00 50.00 O ATOM 538 CB TYR A 32 -0.187 2.142 4.351 1.00 50.00 C ATOM 539 CG TYR A 32 -1.376 3.095 4.174 1.00 50.00 C ATOM 540 CD1 TYR A 32 -1.197 4.430 3.838 1.00 50.00 C ATOM 541 CD2 TYR A 32 -2.685 2.649 4.365 1.00 50.00 C ATOM 542 CE1 TYR A 32 -2.277 5.280 3.691 1.00 50.00 C ATOM 543 CE2 TYR A 32 -3.764 3.496 4.223 1.00 50.00 C ATOM 544 CZ TYR A 32 -3.554 4.813 3.891 1.00 50.00 C ATOM 545 OH TYR A 32 -4.625 5.669 3.757 1.00 50.00 O ATOM 0 H TYR A 32 1.968 3.500 5.388 1.00 10.00 H new ATOM 0 HA TYR A 32 -0.388 2.046 6.495 1.00 10.00 H new ATOM 0 HB2 TYR A 32 0.590 2.416 3.638 1.00 50.00 H new ATOM 0 HB3 TYR A 32 -0.508 1.131 4.099 1.00 50.00 H new ATOM 0 HD1 TYR A 32 -0.197 4.811 3.689 1.00 50.00 H new ATOM 0 HD2 TYR A 32 -2.857 1.616 4.630 1.00 50.00 H new ATOM 0 HE1 TYR A 32 -2.117 6.313 3.419 1.00 50.00 H new ATOM 0 HE2 TYR A 32 -4.768 3.127 4.372 1.00 50.00 H new ATOM 0 HH TYR A 32 -5.457 5.181 3.930 1.00 50.00 H new ATOM 555 N THR A 33 0.799 -0.289 5.952 1.00 10.00 N ATOM 556 CA THR A 33 1.563 -1.542 6.134 1.00 10.00 C ATOM 557 C THR A 33 0.857 -2.707 5.412 1.00 10.00 C ATOM 558 O THR A 33 -0.249 -3.077 5.803 1.00 50.00 O ATOM 559 CB THR A 33 1.715 -1.910 7.668 1.00 50.00 C ATOM 560 OG1 THR A 33 0.463 -1.716 8.338 1.00 50.00 O ATOM 561 CG2 THR A 33 2.801 -1.100 8.403 1.00 50.00 C ATOM 0 H THR A 33 -0.202 -0.438 5.823 1.00 10.00 H new ATOM 0 HA THR A 33 2.554 -1.383 5.709 1.00 10.00 H new ATOM 0 HB THR A 33 2.025 -2.955 7.696 1.00 50.00 H new ATOM 0 HG1 THR A 33 0.560 -1.946 9.286 1.00 50.00 H new ATOM 0 HG21 THR A 33 2.843 -1.411 9.447 1.00 50.00 H new ATOM 0 HG22 THR A 33 3.768 -1.278 7.933 1.00 50.00 H new ATOM 0 HG23 THR A 33 2.561 -0.038 8.350 1.00 50.00 H new ATOM 569 N VAL A 34 1.487 -3.275 4.355 1.00 10.00 N ATOM 570 CA VAL A 34 1.004 -4.515 3.714 1.00 10.00 C ATOM 571 C VAL A 34 0.970 -5.655 4.755 1.00 10.00 C ATOM 572 O VAL A 34 1.985 -5.958 5.400 1.00 50.00 O ATOM 573 CB VAL A 34 1.894 -4.944 2.482 1.00 50.00 C ATOM 574 CG1 VAL A 34 1.366 -6.239 1.813 1.00 50.00 C ATOM 575 CG2 VAL A 34 1.999 -3.808 1.448 1.00 50.00 C ATOM 0 H VAL A 34 2.331 -2.891 3.931 1.00 10.00 H new ATOM 0 HA VAL A 34 0.001 -4.318 3.335 1.00 10.00 H new ATOM 0 HB VAL A 34 2.892 -5.152 2.868 1.00 50.00 H new ATOM 0 HG11 VAL A 34 2.006 -6.500 0.970 1.00 50.00 H new ATOM 0 HG12 VAL A 34 1.372 -7.052 2.539 1.00 50.00 H new ATOM 0 HG13 VAL A 34 0.348 -6.077 1.459 1.00 50.00 H new ATOM 0 HG21 VAL A 34 2.618 -4.133 0.612 1.00 50.00 H new ATOM 0 HG22 VAL A 34 1.003 -3.553 1.085 1.00 50.00 H new ATOM 0 HG23 VAL A 34 2.450 -2.932 1.914 1.00 50.00 H new ATOM 585 N LEU A 35 -0.227 -6.223 4.951 1.00 10.00 N ATOM 586 CA LEU A 35 -0.449 -7.372 5.846 1.00 10.00 C ATOM 587 C LEU A 35 -0.489 -8.672 5.022 1.00 10.00 C ATOM 588 O LEU A 35 0.082 -9.688 5.411 1.00 50.00 O ATOM 589 CB LEU A 35 -1.772 -7.176 6.632 1.00 50.00 C ATOM 590 CG LEU A 35 -1.836 -5.903 7.531 1.00 50.00 C ATOM 591 CD1 LEU A 35 -3.232 -5.735 8.159 1.00 50.00 C ATOM 592 CD2 LEU A 35 -0.737 -5.922 8.617 1.00 50.00 C ATOM 0 H LEU A 35 -1.077 -5.897 4.490 1.00 10.00 H new ATOM 0 HA LEU A 35 0.370 -7.442 6.562 1.00 10.00 H new ATOM 0 HB2 LEU A 35 -2.596 -7.138 5.919 1.00 50.00 H new ATOM 0 HB3 LEU A 35 -1.934 -8.052 7.260 1.00 50.00 H new ATOM 0 HG LEU A 35 -1.651 -5.041 6.891 1.00 50.00 H new ATOM 0 HD11 LEU A 35 -3.246 -4.839 8.780 1.00 50.00 H new ATOM 0 HD12 LEU A 35 -3.977 -5.641 7.369 1.00 50.00 H new ATOM 0 HD13 LEU A 35 -3.462 -6.606 8.773 1.00 50.00 H new ATOM 0 HD21 LEU A 35 -0.811 -5.020 9.225 1.00 50.00 H new ATOM 0 HD22 LEU A 35 -0.867 -6.799 9.251 1.00 50.00 H new ATOM 0 HD23 LEU A 35 0.243 -5.960 8.142 1.00 50.00 H new ATOM 604 N LEU A 36 -1.149 -8.608 3.862 1.00 10.00 N ATOM 605 CA LEU A 36 -1.359 -9.773 2.982 1.00 10.00 C ATOM 606 C LEU A 36 -0.988 -9.419 1.533 1.00 10.00 C ATOM 607 O LEU A 36 -1.193 -8.287 1.084 1.00 50.00 O ATOM 608 CB LEU A 36 -2.837 -10.248 3.070 1.00 50.00 C ATOM 609 CG LEU A 36 -3.306 -11.316 2.023 1.00 50.00 C ATOM 610 CD1 LEU A 36 -2.550 -12.640 2.204 1.00 50.00 C ATOM 611 CD2 LEU A 36 -4.835 -11.514 2.078 1.00 50.00 C ATOM 0 H LEU A 36 -1.556 -7.745 3.501 1.00 10.00 H new ATOM 0 HA LEU A 36 -0.713 -10.587 3.312 1.00 10.00 H new ATOM 0 HB2 LEU A 36 -3.003 -10.656 4.067 1.00 50.00 H new ATOM 0 HB3 LEU A 36 -3.480 -9.373 2.973 1.00 50.00 H new ATOM 0 HG LEU A 36 -3.064 -10.941 1.028 1.00 50.00 H new ATOM 0 HD11 LEU A 36 -2.897 -13.361 1.464 1.00 50.00 H new ATOM 0 HD12 LEU A 36 -1.481 -12.470 2.072 1.00 50.00 H new ATOM 0 HD13 LEU A 36 -2.734 -13.030 3.205 1.00 50.00 H new ATOM 0 HD21 LEU A 36 -5.132 -12.260 1.341 1.00 50.00 H new ATOM 0 HD22 LEU A 36 -5.122 -11.853 3.073 1.00 50.00 H new ATOM 0 HD23 LEU A 36 -5.332 -10.569 1.858 1.00 50.00 H new ATOM 623 N THR A 37 -0.442 -10.408 0.824 1.00 10.00 N ATOM 624 CA THR A 37 -0.123 -10.320 -0.599 1.00 10.00 C ATOM 625 C THR A 37 -0.982 -11.313 -1.394 1.00 10.00 C ATOM 626 O THR A 37 -1.230 -12.431 -0.933 1.00 50.00 O ATOM 627 CB THR A 37 1.391 -10.641 -0.843 1.00 50.00 C ATOM 628 OG1 THR A 37 1.729 -11.916 -0.275 1.00 50.00 O ATOM 629 CG2 THR A 37 2.295 -9.577 -0.231 1.00 50.00 C ATOM 0 H THR A 37 -0.205 -11.312 1.233 1.00 10.00 H new ATOM 0 HA THR A 37 -0.333 -9.304 -0.934 1.00 10.00 H new ATOM 0 HB THR A 37 1.547 -10.658 -1.922 1.00 50.00 H new ATOM 0 HG1 THR A 37 2.677 -12.105 -0.436 1.00 50.00 H new ATOM 0 HG21 THR A 37 3.338 -9.833 -0.420 1.00 50.00 H new ATOM 0 HG22 THR A 37 2.072 -8.609 -0.679 1.00 50.00 H new ATOM 0 HG23 THR A 37 2.123 -9.528 0.844 1.00 50.00 H new ATOM 637 N THR A 38 -1.439 -10.879 -2.567 1.00 10.00 N ATOM 638 CA THR A 38 -2.015 -11.743 -3.618 1.00 10.00 C ATOM 639 C THR A 38 -1.475 -11.222 -4.979 1.00 10.00 C ATOM 640 O THR A 38 -1.022 -10.068 -5.040 1.00 50.00 O ATOM 641 CB THR A 38 -3.596 -11.758 -3.598 1.00 50.00 C ATOM 642 OG1 THR A 38 -4.109 -10.425 -3.645 1.00 50.00 O ATOM 643 CG2 THR A 38 -4.180 -12.474 -2.365 1.00 50.00 C ATOM 0 H THR A 38 -1.422 -9.893 -2.828 1.00 10.00 H new ATOM 0 HA THR A 38 -1.717 -12.777 -3.446 1.00 10.00 H new ATOM 0 HB THR A 38 -3.903 -12.317 -4.482 1.00 50.00 H new ATOM 0 HG1 THR A 38 -3.364 -9.788 -3.646 1.00 50.00 H new ATOM 0 HG21 THR A 38 -5.269 -12.449 -2.412 1.00 50.00 H new ATOM 0 HG22 THR A 38 -3.841 -13.510 -2.351 1.00 50.00 H new ATOM 0 HG23 THR A 38 -3.844 -11.970 -1.459 1.00 50.00 H new ATOM 651 N PRO A 39 -1.456 -12.060 -6.073 1.00 10.00 N ATOM 652 CA PRO A 39 -0.953 -11.626 -7.412 1.00 10.00 C ATOM 653 C PRO A 39 -1.570 -10.286 -7.910 1.00 10.00 C ATOM 654 O PRO A 39 -2.772 -10.222 -8.194 1.00 50.00 O ATOM 655 CB PRO A 39 -1.341 -12.817 -8.327 1.00 50.00 C ATOM 656 CG PRO A 39 -1.312 -14.009 -7.412 1.00 50.00 C ATOM 657 CD PRO A 39 -1.866 -13.502 -6.092 1.00 50.00 C ATOM 0 HA PRO A 39 0.116 -11.411 -7.397 1.00 10.00 H new ATOM 0 HB2 PRO A 39 -2.328 -12.676 -8.767 1.00 50.00 H new ATOM 0 HB3 PRO A 39 -0.638 -12.931 -9.152 1.00 50.00 H new ATOM 0 HG2 PRO A 39 -1.917 -14.825 -7.807 1.00 50.00 H new ATOM 0 HG3 PRO A 39 -0.298 -14.392 -7.294 1.00 50.00 H new ATOM 0 HD2 PRO A 39 -2.949 -13.612 -6.042 1.00 50.00 H new ATOM 0 HD3 PRO A 39 -1.451 -14.049 -5.246 1.00 50.00 H new ATOM 665 N THR A 40 -0.716 -9.223 -7.926 1.00 10.00 N ATOM 666 CA THR A 40 -1.025 -7.867 -8.461 1.00 10.00 C ATOM 667 C THR A 40 -1.967 -7.036 -7.525 1.00 10.00 C ATOM 668 O THR A 40 -2.357 -5.894 -7.846 1.00 50.00 O ATOM 669 CB THR A 40 -1.580 -7.946 -9.935 1.00 50.00 C ATOM 670 OG1 THR A 40 -0.827 -8.924 -10.677 1.00 50.00 O ATOM 671 CG2 THR A 40 -1.478 -6.602 -10.685 1.00 50.00 C ATOM 0 H THR A 40 0.232 -9.289 -7.556 1.00 10.00 H new ATOM 0 HA THR A 40 -0.081 -7.323 -8.489 1.00 10.00 H new ATOM 0 HB THR A 40 -2.633 -8.217 -9.860 1.00 50.00 H new ATOM 0 HG1 THR A 40 -1.171 -8.976 -11.593 1.00 50.00 H new ATOM 0 HG21 THR A 40 -1.875 -6.717 -11.694 1.00 50.00 H new ATOM 0 HG22 THR A 40 -2.053 -5.844 -10.153 1.00 50.00 H new ATOM 0 HG23 THR A 40 -0.434 -6.294 -10.739 1.00 50.00 H new ATOM 679 N ALA A 41 -2.281 -7.586 -6.335 1.00 10.00 N ATOM 680 CA ALA A 41 -3.166 -6.923 -5.356 1.00 10.00 C ATOM 681 C ALA A 41 -2.635 -7.147 -3.928 1.00 10.00 C ATOM 682 O ALA A 41 -2.436 -8.283 -3.507 1.00 50.00 O ATOM 683 CB ALA A 41 -4.604 -7.454 -5.500 1.00 50.00 C ATOM 0 H ALA A 41 -1.932 -8.494 -6.027 1.00 10.00 H new ATOM 0 HA ALA A 41 -3.178 -5.851 -5.551 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -5.249 -6.959 -4.774 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -4.968 -7.250 -6.507 1.00 50.00 H new ATOM 0 HB3 ALA A 41 -4.614 -8.529 -5.321 1.00 50.00 H new ATOM 689 N LEU A 42 -2.396 -6.060 -3.180 1.00 10.00 N ATOM 690 CA LEU A 42 -1.849 -6.130 -1.815 1.00 10.00 C ATOM 691 C LEU A 42 -2.916 -5.656 -0.820 1.00 10.00 C ATOM 692 O LEU A 42 -3.452 -4.554 -0.967 1.00 50.00 O ATOM 693 CB LEU A 42 -0.553 -5.261 -1.696 1.00 50.00 C ATOM 694 CG LEU A 42 0.595 -5.598 -2.708 1.00 50.00 C ATOM 695 CD1 LEU A 42 1.846 -4.733 -2.454 1.00 50.00 C ATOM 696 CD2 LEU A 42 0.955 -7.101 -2.691 1.00 50.00 C ATOM 0 H LEU A 42 -2.576 -5.109 -3.502 1.00 10.00 H new ATOM 0 HA LEU A 42 -1.579 -7.161 -1.586 1.00 10.00 H new ATOM 0 HB2 LEU A 42 -0.828 -4.214 -1.825 1.00 50.00 H new ATOM 0 HB3 LEU A 42 -0.161 -5.365 -0.684 1.00 50.00 H new ATOM 0 HG LEU A 42 0.218 -5.360 -3.703 1.00 50.00 H new ATOM 0 HD11 LEU A 42 2.621 -4.994 -3.174 1.00 50.00 H new ATOM 0 HD12 LEU A 42 1.588 -3.680 -2.564 1.00 50.00 H new ATOM 0 HD13 LEU A 42 2.214 -4.913 -1.444 1.00 50.00 H new ATOM 0 HD21 LEU A 42 1.755 -7.292 -3.407 1.00 50.00 H new ATOM 0 HD22 LEU A 42 1.287 -7.384 -1.692 1.00 50.00 H new ATOM 0 HD23 LEU A 42 0.078 -7.688 -2.962 1.00 50.00 H new ATOM 708 N LYS A 43 -3.221 -6.493 0.180 1.00 10.00 N ATOM 709 CA LYS A 43 -4.131 -6.127 1.267 1.00 10.00 C ATOM 710 C LYS A 43 -3.315 -5.367 2.316 1.00 10.00 C ATOM 711 O LYS A 43 -2.472 -5.948 3.013 1.00 50.00 O ATOM 712 CB LYS A 43 -4.775 -7.392 1.885 1.00 50.00 C ATOM 713 CG LYS A 43 -5.679 -7.131 3.124 1.00 50.00 C ATOM 714 CD LYS A 43 -6.345 -8.415 3.662 1.00 50.00 C ATOM 715 CE LYS A 43 -7.312 -8.130 4.819 1.00 50.00 C ATOM 716 NZ LYS A 43 -6.650 -7.490 5.995 1.00 75.00 N ATOM 0 H LYS A 43 -2.845 -7.438 0.256 1.00 10.00 H new ATOM 0 HA LYS A 43 -4.941 -5.501 0.892 1.00 10.00 H new ATOM 0 HB2 LYS A 43 -5.369 -7.890 1.119 1.00 50.00 H new ATOM 0 HB3 LYS A 43 -3.982 -8.082 2.172 1.00 50.00 H new ATOM 0 HG2 LYS A 43 -5.081 -6.679 3.915 1.00 50.00 H new ATOM 0 HG3 LYS A 43 -6.452 -6.411 2.858 1.00 50.00 H new ATOM 0 HD2 LYS A 43 -6.885 -8.907 2.853 1.00 50.00 H new ATOM 0 HD3 LYS A 43 -5.574 -9.108 3.999 1.00 50.00 H new ATOM 0 HE2 LYS A 43 -8.113 -7.481 4.463 1.00 50.00 H new ATOM 0 HE3 LYS A 43 -7.776 -9.064 5.135 1.00 50.00 H new ATOM 0 HZ1 LYS A 43 -7.343 -7.370 6.761 1.00 75.00 H new ATOM 0 HZ2 LYS A 43 -5.870 -8.094 6.326 1.00 75.00 H new ATOM 0 HZ3 LYS A 43 -6.275 -6.560 5.719 1.00 75.00 H new ATOM 730 N VAL A 44 -3.567 -4.063 2.391 1.00 10.00 N ATOM 731 CA VAL A 44 -2.809 -3.129 3.221 1.00 10.00 C ATOM 732 C VAL A 44 -3.675 -2.699 4.422 1.00 10.00 C ATOM 733 O VAL A 44 -4.900 -2.620 4.298 1.00 50.00 O ATOM 734 CB VAL A 44 -2.380 -1.880 2.355 1.00 50.00 C ATOM 735 CG1 VAL A 44 -1.484 -0.925 3.150 1.00 50.00 C ATOM 736 CG2 VAL A 44 -1.682 -2.313 1.034 1.00 50.00 C ATOM 0 H VAL A 44 -4.319 -3.616 1.866 1.00 10.00 H new ATOM 0 HA VAL A 44 -1.906 -3.610 3.598 1.00 10.00 H new ATOM 0 HB VAL A 44 -3.293 -1.346 2.094 1.00 50.00 H new ATOM 0 HG11 VAL A 44 -1.208 -0.077 2.522 1.00 50.00 H new ATOM 0 HG12 VAL A 44 -2.022 -0.567 4.028 1.00 50.00 H new ATOM 0 HG13 VAL A 44 -0.583 -1.450 3.466 1.00 50.00 H new ATOM 0 HG21 VAL A 44 -1.401 -1.428 0.464 1.00 50.00 H new ATOM 0 HG22 VAL A 44 -0.789 -2.893 1.267 1.00 50.00 H new ATOM 0 HG23 VAL A 44 -2.366 -2.922 0.444 1.00 50.00 H new ATOM 746 N ASP A 45 -3.043 -2.451 5.582 1.00 10.00 N ATOM 747 CA ASP A 45 -3.740 -1.996 6.799 1.00 10.00 C ATOM 748 C ASP A 45 -4.282 -0.570 6.610 1.00 10.00 C ATOM 749 O ASP A 45 -3.598 0.281 6.053 1.00 50.00 O ATOM 750 CB ASP A 45 -2.793 -2.053 8.014 1.00 50.00 C ATOM 751 CG ASP A 45 -3.457 -1.587 9.316 1.00 50.00 C ATOM 752 OD1 ASP A 45 -4.509 -2.158 9.683 1.00 50.00 O ATOM 753 OD2 ASP A 45 -2.946 -0.663 9.984 1.00 50.00 O ATOM 0 H ASP A 45 -2.036 -2.560 5.703 1.00 10.00 H new ATOM 0 HA ASP A 45 -4.582 -2.663 6.983 1.00 10.00 H new ATOM 0 HB2 ASP A 45 -2.435 -3.075 8.141 1.00 50.00 H new ATOM 0 HB3 ASP A 45 -1.919 -1.432 7.816 1.00 50.00 H new ATOM 758 N GLY A 46 -5.510 -0.336 7.089 1.00 10.00 N ATOM 759 CA GLY A 46 -6.252 0.893 6.802 1.00 10.00 C ATOM 760 C GLY A 46 -7.245 0.676 5.673 1.00 10.00 C ATOM 761 O GLY A 46 -8.374 1.173 5.719 1.00 50.00 O ATOM 0 H GLY A 46 -6.014 -0.993 7.685 1.00 10.00 H new ATOM 0 HA2 GLY A 46 -6.780 1.221 7.697 1.00 10.00 H new ATOM 0 HA3 GLY A 46 -5.557 1.688 6.532 1.00 10.00 H new ATOM 765 N ILE A 47 -6.819 -0.109 4.671 1.00 10.00 N ATOM 766 CA ILE A 47 -7.630 -0.445 3.492 1.00 10.00 C ATOM 767 C ILE A 47 -8.613 -1.585 3.834 1.00 10.00 C ATOM 768 O ILE A 47 -8.325 -2.417 4.707 1.00 50.00 O ATOM 769 CB ILE A 47 -6.699 -0.866 2.295 1.00 50.00 C ATOM 770 CG1 ILE A 47 -5.594 0.214 2.042 1.00 50.00 C ATOM 771 CG2 ILE A 47 -7.503 -1.156 1.008 1.00 50.00 C ATOM 772 CD1 ILE A 47 -6.102 1.617 1.741 1.00 50.00 C ATOM 0 H ILE A 47 -5.891 -0.533 4.657 1.00 10.00 H new ATOM 0 HA ILE A 47 -8.202 0.434 3.195 1.00 10.00 H new ATOM 0 HB ILE A 47 -6.208 -1.797 2.578 1.00 50.00 H new ATOM 0 HG12 ILE A 47 -4.949 0.261 2.920 1.00 50.00 H new ATOM 0 HG13 ILE A 47 -4.974 -0.115 1.208 1.00 50.00 H new ATOM 0 HG21 ILE A 47 -6.819 -1.443 0.209 1.00 50.00 H new ATOM 0 HG22 ILE A 47 -8.206 -1.968 1.193 1.00 50.00 H new ATOM 0 HG23 ILE A 47 -8.052 -0.262 0.713 1.00 50.00 H new ATOM 0 HD11 ILE A 47 -5.255 2.284 1.582 1.00 50.00 H new ATOM 0 HD12 ILE A 47 -6.720 1.595 0.843 1.00 50.00 H new ATOM 0 HD13 ILE A 47 -6.695 1.977 2.581 1.00 50.00 H new ATOM 784 N ALA A 48 -9.758 -1.606 3.132 1.00 10.00 N ATOM 785 CA ALA A 48 -10.839 -2.565 3.383 1.00 10.00 C ATOM 786 C ALA A 48 -10.427 -4.017 3.071 1.00 10.00 C ATOM 787 O ALA A 48 -10.585 -4.895 3.926 1.00 50.00 O ATOM 788 CB ALA A 48 -12.084 -2.162 2.581 1.00 50.00 C ATOM 0 H ALA A 48 -9.958 -0.955 2.373 1.00 10.00 H new ATOM 0 HA ALA A 48 -11.069 -2.534 4.448 1.00 10.00 H new ATOM 0 HB1 ALA A 48 -12.885 -2.876 2.770 1.00 50.00 H new ATOM 0 HB2 ALA A 48 -12.406 -1.166 2.886 1.00 50.00 H new ATOM 0 HB3 ALA A 48 -11.846 -2.157 1.517 1.00 50.00 H new ATOM 794 N ALA A 49 -9.873 -4.260 1.863 1.00 10.00 N ATOM 795 CA ALA A 49 -9.540 -5.631 1.414 1.00 10.00 C ATOM 796 C ALA A 49 -8.328 -5.681 0.452 1.00 10.00 C ATOM 797 O ALA A 49 -7.452 -6.508 0.644 1.00 50.00 O ATOM 798 CB ALA A 49 -10.772 -6.298 0.785 1.00 50.00 C ATOM 0 H ALA A 49 -9.648 -3.531 1.186 1.00 10.00 H new ATOM 0 HA ALA A 49 -9.242 -6.191 2.301 1.00 10.00 H new ATOM 0 HB1 ALA A 49 -10.514 -7.306 0.459 1.00 50.00 H new ATOM 0 HB2 ALA A 49 -11.574 -6.349 1.522 1.00 50.00 H new ATOM 0 HB3 ALA A 49 -11.104 -5.713 -0.073 1.00 50.00 H new ATOM 804 N TRP A 50 -8.306 -4.862 -0.625 1.00 10.00 N ATOM 805 CA TRP A 50 -7.154 -4.856 -1.592 1.00 10.00 C ATOM 806 C TRP A 50 -6.845 -3.449 -2.133 1.00 10.00 C ATOM 807 O TRP A 50 -7.714 -2.575 -2.179 1.00 50.00 O ATOM 808 CB TRP A 50 -7.395 -5.806 -2.811 1.00 50.00 C ATOM 809 CG TRP A 50 -7.451 -7.287 -2.491 1.00 50.00 C ATOM 810 CD1 TRP A 50 -6.390 -8.129 -2.284 1.00 50.00 C ATOM 811 CD2 TRP A 50 -8.631 -8.096 -2.358 1.00 50.00 C ATOM 812 NE1 TRP A 50 -6.840 -9.402 -2.040 1.00 50.00 N ATOM 813 CE2 TRP A 50 -8.208 -9.408 -2.075 1.00 50.00 C ATOM 814 CE3 TRP A 50 -10.001 -7.830 -2.451 1.00 50.00 C ATOM 815 CZ2 TRP A 50 -9.108 -10.452 -1.887 1.00 50.00 C ATOM 816 CZ3 TRP A 50 -10.894 -8.866 -2.263 1.00 50.00 C ATOM 817 CH2 TRP A 50 -10.446 -10.162 -1.982 1.00 50.00 C ATOM 0 H TRP A 50 -9.051 -4.204 -0.855 1.00 10.00 H new ATOM 0 HA TRP A 50 -6.302 -5.215 -1.014 1.00 10.00 H new ATOM 0 HB2 TRP A 50 -8.332 -5.521 -3.290 1.00 50.00 H new ATOM 0 HB3 TRP A 50 -6.601 -5.640 -3.539 1.00 50.00 H new ATOM 0 HD1 TRP A 50 -5.351 -7.834 -2.309 1.00 50.00 H new ATOM 0 HE1 TRP A 50 -6.249 -10.214 -1.861 1.00 50.00 H new ATOM 0 HE3 TRP A 50 -10.354 -6.832 -2.666 1.00 50.00 H new ATOM 0 HZ2 TRP A 50 -8.766 -11.454 -1.674 1.00 50.00 H new ATOM 0 HZ3 TRP A 50 -11.954 -8.674 -2.334 1.00 50.00 H new ATOM 0 HH2 TRP A 50 -11.169 -10.951 -1.837 1.00 50.00 H new ATOM 828 N ILE A 51 -5.573 -3.265 -2.544 1.00 10.00 N ATOM 829 CA ILE A 51 -5.098 -2.159 -3.398 1.00 10.00 C ATOM 830 C ILE A 51 -4.294 -2.778 -4.553 1.00 10.00 C ATOM 831 O ILE A 51 -3.454 -3.636 -4.302 1.00 50.00 O ATOM 832 CB ILE A 51 -4.181 -1.143 -2.591 1.00 50.00 C ATOM 833 CG1 ILE A 51 -5.004 -0.340 -1.542 1.00 50.00 C ATOM 834 CG2 ILE A 51 -3.404 -0.179 -3.524 1.00 50.00 C ATOM 835 CD1 ILE A 51 -6.073 0.584 -2.118 1.00 50.00 C ATOM 0 H ILE A 51 -4.824 -3.905 -2.281 1.00 10.00 H new ATOM 0 HA ILE A 51 -5.955 -1.595 -3.767 1.00 10.00 H new ATOM 0 HB ILE A 51 -3.446 -1.749 -2.061 1.00 50.00 H new ATOM 0 HG12 ILE A 51 -5.484 -1.046 -0.864 1.00 50.00 H new ATOM 0 HG13 ILE A 51 -4.315 0.257 -0.944 1.00 50.00 H new ATOM 0 HG21 ILE A 51 -2.793 0.495 -2.923 1.00 50.00 H new ATOM 0 HG22 ILE A 51 -2.762 -0.756 -4.190 1.00 50.00 H new ATOM 0 HG23 ILE A 51 -4.111 0.403 -4.116 1.00 50.00 H new ATOM 0 HD11 ILE A 51 -6.588 1.096 -1.305 1.00 50.00 H new ATOM 0 HD12 ILE A 51 -5.604 1.320 -2.771 1.00 50.00 H new ATOM 0 HD13 ILE A 51 -6.792 -0.003 -2.690 1.00 50.00 H new ATOM 847 N HIS A 52 -4.541 -2.350 -5.804 1.00 10.00 N ATOM 848 CA HIS A 52 -3.714 -2.764 -6.961 1.00 10.00 C ATOM 849 C HIS A 52 -2.270 -2.263 -6.722 1.00 10.00 C ATOM 850 O HIS A 52 -2.077 -1.061 -6.521 1.00 50.00 O ATOM 851 CB HIS A 52 -4.305 -2.157 -8.259 1.00 50.00 C ATOM 852 CG HIS A 52 -3.745 -2.704 -9.546 1.00 50.00 C ATOM 853 ND1 HIS A 52 -2.533 -2.324 -10.078 1.00 50.00 N ATOM 854 CD2 HIS A 52 -4.266 -3.598 -10.425 1.00 50.00 C ATOM 855 CE1 HIS A 52 -2.337 -2.954 -11.219 1.00 50.00 C ATOM 856 NE2 HIS A 52 -3.371 -3.730 -11.452 1.00 50.00 N ATOM 0 H HIS A 52 -5.305 -1.718 -6.044 1.00 10.00 H new ATOM 0 HA HIS A 52 -3.707 -3.849 -7.068 1.00 10.00 H new ATOM 0 HB2 HIS A 52 -5.383 -2.317 -8.256 1.00 50.00 H new ATOM 0 HB3 HIS A 52 -4.143 -1.079 -8.242 1.00 50.00 H new ATOM 0 HD2 HIS A 52 -5.212 -4.110 -10.331 1.00 50.00 H new ATOM 0 HE1 HIS A 52 -1.471 -2.850 -11.856 1.00 50.00 H new ATOM 0 HE2 HIS A 52 -3.488 -4.333 -12.266 1.00 50.00 H new ATOM 865 N ALA A 53 -1.290 -3.191 -6.765 1.00 10.00 N ATOM 866 CA ALA A 53 0.093 -2.985 -6.243 1.00 10.00 C ATOM 867 C ALA A 53 0.840 -1.766 -6.841 1.00 10.00 C ATOM 868 O ALA A 53 1.800 -1.279 -6.239 1.00 50.00 O ATOM 869 CB ALA A 53 0.917 -4.285 -6.407 1.00 50.00 C ATOM 0 H ALA A 53 -1.431 -4.118 -7.167 1.00 10.00 H new ATOM 0 HA ALA A 53 -0.017 -2.745 -5.186 1.00 10.00 H new ATOM 0 HB1 ALA A 53 1.925 -4.127 -6.024 1.00 50.00 H new ATOM 0 HB2 ALA A 53 0.439 -5.091 -5.850 1.00 50.00 H new ATOM 0 HB3 ALA A 53 0.968 -4.553 -7.462 1.00 50.00 H new ATOM 875 N ALA A 54 0.388 -1.268 -8.001 1.00 10.00 N ATOM 876 CA ALA A 54 0.983 -0.081 -8.663 1.00 10.00 C ATOM 877 C ALA A 54 0.691 1.239 -7.899 1.00 10.00 C ATOM 878 O ALA A 54 1.295 2.276 -8.184 1.00 50.00 O ATOM 879 CB ALA A 54 0.492 -0.007 -10.110 1.00 50.00 C ATOM 0 H ALA A 54 -0.398 -1.670 -8.512 1.00 10.00 H new ATOM 0 HA ALA A 54 2.067 -0.198 -8.654 1.00 10.00 H new ATOM 0 HB1 ALA A 54 0.928 0.865 -10.598 1.00 50.00 H new ATOM 0 HB2 ALA A 54 0.792 -0.909 -10.643 1.00 50.00 H new ATOM 0 HB3 ALA A 54 -0.595 0.077 -10.122 1.00 50.00 H new ATOM 885 N HIS A 55 -0.251 1.184 -6.944 1.00 10.00 N ATOM 886 CA HIS A 55 -0.550 2.306 -6.021 1.00 10.00 C ATOM 887 C HIS A 55 0.220 2.154 -4.705 1.00 10.00 C ATOM 888 O HIS A 55 0.138 3.013 -3.843 1.00 50.00 O ATOM 889 CB HIS A 55 -2.063 2.370 -5.708 1.00 50.00 C ATOM 890 CG HIS A 55 -2.930 2.630 -6.899 1.00 50.00 C ATOM 891 ND1 HIS A 55 -3.143 3.889 -7.401 1.00 50.00 N ATOM 892 CD2 HIS A 55 -3.629 1.790 -7.693 1.00 50.00 C ATOM 893 CE1 HIS A 55 -3.923 3.813 -8.451 1.00 50.00 C ATOM 894 NE2 HIS A 55 -4.236 2.552 -8.651 1.00 50.00 N ATOM 0 H HIS A 55 -0.832 0.361 -6.785 1.00 10.00 H new ATOM 0 HA HIS A 55 -0.240 3.226 -6.517 1.00 10.00 H new ATOM 0 HB2 HIS A 55 -2.367 1.428 -5.251 1.00 50.00 H new ATOM 0 HB3 HIS A 55 -2.236 3.153 -4.970 1.00 50.00 H new ATOM 0 HD1 HIS A 55 -2.755 4.750 -7.017 1.00 50.00 H new ATOM 0 HD2 HIS A 55 -3.696 0.717 -7.590 1.00 50.00 H new ATOM 0 HE1 HIS A 55 -4.254 4.647 -9.052 1.00 50.00 H new ATOM 903 N VAL A 56 0.952 1.050 -4.552 1.00 10.00 N ATOM 904 CA VAL A 56 1.707 0.765 -3.328 1.00 10.00 C ATOM 905 C VAL A 56 3.175 1.164 -3.540 1.00 10.00 C ATOM 906 O VAL A 56 3.783 0.786 -4.544 1.00 50.00 O ATOM 907 CB VAL A 56 1.598 -0.759 -2.950 1.00 50.00 C ATOM 908 CG1 VAL A 56 2.443 -1.096 -1.706 1.00 50.00 C ATOM 909 CG2 VAL A 56 0.120 -1.180 -2.746 1.00 50.00 C ATOM 0 H VAL A 56 1.039 0.330 -5.269 1.00 10.00 H new ATOM 0 HA VAL A 56 1.289 1.343 -2.504 1.00 10.00 H new ATOM 0 HB VAL A 56 2.000 -1.331 -3.786 1.00 50.00 H new ATOM 0 HG11 VAL A 56 2.343 -2.157 -1.475 1.00 50.00 H new ATOM 0 HG12 VAL A 56 3.490 -0.865 -1.903 1.00 50.00 H new ATOM 0 HG13 VAL A 56 2.095 -0.506 -0.859 1.00 50.00 H new ATOM 0 HG21 VAL A 56 0.076 -2.238 -2.486 1.00 50.00 H new ATOM 0 HG22 VAL A 56 -0.319 -0.590 -1.942 1.00 50.00 H new ATOM 0 HG23 VAL A 56 -0.437 -1.009 -3.667 1.00 50.00 H new ATOM 919 N LYS A 57 3.721 1.953 -2.605 1.00 10.00 N ATOM 920 CA LYS A 57 5.123 2.400 -2.640 1.00 10.00 C ATOM 921 C LYS A 57 5.813 2.013 -1.323 1.00 10.00 C ATOM 922 O LYS A 57 5.361 2.427 -0.258 1.00 50.00 O ATOM 923 CB LYS A 57 5.192 3.941 -2.850 1.00 50.00 C ATOM 924 CG LYS A 57 6.636 4.500 -2.898 1.00 50.00 C ATOM 925 CD LYS A 57 6.700 6.045 -2.940 1.00 50.00 C ATOM 926 CE LYS A 57 8.148 6.574 -2.919 1.00 50.00 C ATOM 927 NZ LYS A 57 8.208 8.051 -2.730 1.00 75.00 N ATOM 0 H LYS A 57 3.202 2.301 -1.799 1.00 10.00 H new ATOM 0 HA LYS A 57 5.635 1.916 -3.472 1.00 10.00 H new ATOM 0 HB2 LYS A 57 4.683 4.195 -3.780 1.00 50.00 H new ATOM 0 HB3 LYS A 57 4.648 4.433 -2.044 1.00 50.00 H new ATOM 0 HG2 LYS A 57 7.183 4.145 -2.025 1.00 50.00 H new ATOM 0 HG3 LYS A 57 7.143 4.100 -3.776 1.00 50.00 H new ATOM 0 HD2 LYS A 57 6.199 6.402 -3.839 1.00 50.00 H new ATOM 0 HD3 LYS A 57 6.155 6.452 -2.088 1.00 50.00 H new ATOM 0 HE2 LYS A 57 8.700 6.085 -2.116 1.00 50.00 H new ATOM 0 HE3 LYS A 57 8.643 6.309 -3.853 1.00 50.00 H new ATOM 0 HZ1 LYS A 57 8.653 8.490 -3.561 1.00 75.00 H new ATOM 0 HZ2 LYS A 57 7.245 8.426 -2.615 1.00 75.00 H new ATOM 0 HZ3 LYS A 57 8.768 8.270 -1.881 1.00 75.00 H new ATOM 941 N ALA A 58 6.905 1.229 -1.416 1.00 10.00 N ATOM 942 CA ALA A 58 7.695 0.788 -0.245 1.00 10.00 C ATOM 943 C ALA A 58 8.258 1.998 0.534 1.00 10.00 C ATOM 944 O ALA A 58 8.953 2.841 -0.044 1.00 50.00 O ATOM 945 CB ALA A 58 8.827 -0.156 -0.695 1.00 50.00 C ATOM 0 H ALA A 58 7.266 0.882 -2.305 1.00 10.00 H new ATOM 0 HA ALA A 58 7.036 0.242 0.430 1.00 10.00 H new ATOM 0 HB1 ALA A 58 9.402 -0.475 0.174 1.00 50.00 H new ATOM 0 HB2 ALA A 58 8.399 -1.029 -1.187 1.00 50.00 H new ATOM 0 HB3 ALA A 58 9.482 0.367 -1.391 1.00 50.00 H new ATOM 951 N ALA A 59 7.938 2.077 1.839 1.00 10.00 N ATOM 952 CA ALA A 59 8.284 3.229 2.697 1.00 10.00 C ATOM 953 C ALA A 59 8.992 2.767 3.981 1.00 10.00 C ATOM 954 O ALA A 59 8.609 1.767 4.586 1.00 50.00 O ATOM 955 CB ALA A 59 7.013 4.012 3.042 1.00 50.00 C ATOM 0 H ALA A 59 7.430 1.342 2.331 1.00 10.00 H new ATOM 0 HA ALA A 59 8.970 3.877 2.151 1.00 10.00 H new ATOM 0 HB1 ALA A 59 7.270 4.862 3.675 1.00 50.00 H new ATOM 0 HB2 ALA A 59 6.546 4.371 2.125 1.00 50.00 H new ATOM 0 HB3 ALA A 59 6.318 3.361 3.572 1.00 50.00 H new