USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=8 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 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0043) USER MOD Single : A 32 TYR OH : rot 30:sc= -0.0331 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.982 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 0:sc= 0.704 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=-0.35) USER MOD Single : A 55 HIS : no HE2:sc= 0.11 K(o=0.11,f=-0.46) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N MET A 9 5.615 -9.722 4.686 1.00 10.00 N ATOM 141 CA MET A 9 5.310 -10.024 6.106 1.00 10.00 C ATOM 142 C MET A 9 4.375 -8.940 6.685 1.00 10.00 C ATOM 143 O MET A 9 4.417 -7.780 6.235 1.00 50.00 O ATOM 144 CB MET A 9 6.601 -10.177 6.979 1.00 50.00 C ATOM 145 CG MET A 9 7.401 -8.902 7.278 1.00 50.00 C ATOM 146 SD MET A 9 8.801 -9.255 8.370 1.00 50.00 S ATOM 147 CE MET A 9 9.443 -7.621 8.722 1.00 75.00 C ATOM 0 HA MET A 9 4.803 -10.989 6.136 1.00 10.00 H new ATOM 0 HB2 MET A 9 6.314 -10.627 7.930 1.00 50.00 H new ATOM 0 HB3 MET A 9 7.265 -10.883 6.480 1.00 50.00 H new ATOM 0 HG2 MET A 9 7.763 -8.469 6.346 1.00 50.00 H new ATOM 0 HG3 MET A 9 6.751 -8.161 7.743 1.00 50.00 H new ATOM 0 HE1 MET A 9 10.305 -7.704 9.383 1.00 75.00 H new ATOM 0 HE2 MET A 9 9.744 -7.140 7.791 1.00 75.00 H new ATOM 0 HE3 MET A 9 8.671 -7.023 9.206 1.00 75.00 H new ATOM 157 N VAL A 10 3.537 -9.340 7.668 1.00 10.00 N ATOM 158 CA VAL A 10 2.504 -8.476 8.273 1.00 10.00 C ATOM 159 C VAL A 10 3.134 -7.197 8.863 1.00 10.00 C ATOM 160 O VAL A 10 4.212 -7.246 9.457 1.00 50.00 O ATOM 161 CB VAL A 10 1.659 -9.252 9.372 1.00 50.00 C ATOM 162 CG1 VAL A 10 0.912 -10.458 8.743 1.00 50.00 C ATOM 163 CG2 VAL A 10 2.526 -9.712 10.580 1.00 50.00 C ATOM 0 H VAL A 10 3.561 -10.279 8.065 1.00 10.00 H new ATOM 0 HA VAL A 10 1.816 -8.184 7.480 1.00 10.00 H new ATOM 0 HB VAL A 10 0.925 -8.546 9.760 1.00 50.00 H new ATOM 0 HG11 VAL A 10 0.340 -10.974 9.514 1.00 50.00 H new ATOM 0 HG12 VAL A 10 0.235 -10.102 7.967 1.00 50.00 H new ATOM 0 HG13 VAL A 10 1.635 -11.146 8.306 1.00 50.00 H new ATOM 0 HG21 VAL A 10 1.898 -10.237 11.300 1.00 50.00 H new ATOM 0 HG22 VAL A 10 3.313 -10.380 10.230 1.00 50.00 H new ATOM 0 HG23 VAL A 10 2.976 -8.841 11.058 1.00 50.00 H new ATOM 173 N GLY A 11 2.493 -6.046 8.622 1.00 10.00 N ATOM 174 CA GLY A 11 2.986 -4.780 9.157 1.00 10.00 C ATOM 175 C GLY A 11 3.922 -4.028 8.216 1.00 10.00 C ATOM 176 O GLY A 11 4.547 -3.049 8.650 1.00 50.00 O ATOM 0 H GLY A 11 1.641 -5.970 8.066 1.00 10.00 H new ATOM 0 HA2 GLY A 11 2.135 -4.141 9.392 1.00 10.00 H new ATOM 0 HA3 GLY A 11 3.508 -4.973 10.094 1.00 10.00 H new ATOM 180 N ASP A 12 4.031 -4.494 6.947 1.00 10.00 N ATOM 181 CA ASP A 12 4.955 -3.917 5.928 1.00 10.00 C ATOM 182 C ASP A 12 4.723 -2.398 5.742 1.00 10.00 C ATOM 183 O ASP A 12 3.672 -1.989 5.239 1.00 50.00 O ATOM 184 CB ASP A 12 4.754 -4.640 4.569 1.00 50.00 C ATOM 185 CG ASP A 12 5.706 -4.214 3.420 1.00 50.00 C ATOM 186 OD1 ASP A 12 6.629 -3.401 3.628 1.00 50.00 O ATOM 187 OD2 ASP A 12 5.507 -4.693 2.283 1.00 50.00 O ATOM 0 H ASP A 12 3.483 -5.280 6.597 1.00 10.00 H new ATOM 0 HA ASP A 12 5.975 -4.063 6.283 1.00 10.00 H new ATOM 0 HB2 ASP A 12 4.870 -5.712 4.730 1.00 50.00 H new ATOM 0 HB3 ASP A 12 3.727 -4.476 4.242 1.00 50.00 H new ATOM 192 N THR A 13 5.734 -1.583 6.103 1.00 10.00 N ATOM 193 CA THR A 13 5.617 -0.120 6.073 1.00 10.00 C ATOM 194 C THR A 13 5.683 0.366 4.614 1.00 10.00 C ATOM 195 O THR A 13 6.742 0.319 3.988 1.00 50.00 O ATOM 196 CB THR A 13 6.752 0.559 6.908 1.00 50.00 C ATOM 197 OG1 THR A 13 6.966 -0.168 8.133 1.00 50.00 O ATOM 198 CG2 THR A 13 6.422 2.032 7.227 1.00 50.00 C ATOM 0 H THR A 13 6.643 -1.920 6.420 1.00 10.00 H new ATOM 0 HA THR A 13 4.661 0.158 6.517 1.00 10.00 H new ATOM 0 HB THR A 13 7.661 0.541 6.307 1.00 50.00 H new ATOM 0 HG1 THR A 13 7.679 0.263 8.649 1.00 50.00 H new ATOM 0 HG21 THR A 13 7.234 2.469 7.808 1.00 50.00 H new ATOM 0 HG22 THR A 13 6.301 2.587 6.297 1.00 50.00 H new ATOM 0 HG23 THR A 13 5.497 2.081 7.802 1.00 50.00 H new ATOM 206 N VAL A 14 4.538 0.806 4.073 1.00 10.00 N ATOM 207 CA VAL A 14 4.417 1.246 2.666 1.00 10.00 C ATOM 208 C VAL A 14 3.614 2.555 2.566 1.00 10.00 C ATOM 209 O VAL A 14 2.960 2.976 3.524 1.00 50.00 O ATOM 210 CB VAL A 14 3.735 0.152 1.767 1.00 50.00 C ATOM 211 CG1 VAL A 14 4.596 -1.128 1.663 1.00 50.00 C ATOM 212 CG2 VAL A 14 2.301 -0.165 2.263 1.00 50.00 C ATOM 0 H VAL A 14 3.665 0.869 4.596 1.00 10.00 H new ATOM 0 HA VAL A 14 5.431 1.412 2.301 1.00 10.00 H new ATOM 0 HB VAL A 14 3.655 0.562 0.760 1.00 50.00 H new ATOM 0 HG11 VAL A 14 4.088 -1.858 1.033 1.00 50.00 H new ATOM 0 HG12 VAL A 14 5.563 -0.881 1.225 1.00 50.00 H new ATOM 0 HG13 VAL A 14 4.745 -1.548 2.658 1.00 50.00 H new ATOM 0 HG21 VAL A 14 1.854 -0.925 1.622 1.00 50.00 H new ATOM 0 HG22 VAL A 14 2.344 -0.534 3.288 1.00 50.00 H new ATOM 0 HG23 VAL A 14 1.696 0.741 2.228 1.00 50.00 H new ATOM 222 N TRP A 15 3.701 3.196 1.393 1.00 10.00 N ATOM 223 CA TRP A 15 2.894 4.366 1.025 1.00 10.00 C ATOM 224 C TRP A 15 2.013 3.983 -0.173 1.00 10.00 C ATOM 225 O TRP A 15 2.512 3.419 -1.154 1.00 50.00 O ATOM 226 CB TRP A 15 3.815 5.572 0.669 1.00 50.00 C ATOM 227 CG TRP A 15 4.606 6.133 1.840 1.00 50.00 C ATOM 228 CD1 TRP A 15 4.223 6.174 3.154 1.00 50.00 C ATOM 229 CD2 TRP A 15 5.917 6.731 1.797 1.00 50.00 C ATOM 230 NE1 TRP A 15 5.198 6.760 3.919 1.00 50.00 N ATOM 231 CE2 TRP A 15 6.250 7.106 3.113 1.00 50.00 C ATOM 232 CE3 TRP A 15 6.839 6.972 0.775 1.00 50.00 C ATOM 233 CZ2 TRP A 15 7.457 7.725 3.431 1.00 50.00 C ATOM 234 CZ3 TRP A 15 8.039 7.585 1.090 1.00 50.00 C ATOM 235 CH2 TRP A 15 8.342 7.949 2.411 1.00 50.00 C ATOM 0 H TRP A 15 4.348 2.909 0.658 1.00 10.00 H new ATOM 0 HA TRP A 15 2.267 4.668 1.864 1.00 10.00 H new ATOM 0 HB2 TRP A 15 4.513 5.262 -0.108 1.00 50.00 H new ATOM 0 HB3 TRP A 15 3.202 6.368 0.247 1.00 50.00 H new ATOM 0 HD1 TRP A 15 3.285 5.798 3.534 1.00 50.00 H new ATOM 0 HE1 TRP A 15 5.148 6.914 4.926 1.00 50.00 H new ATOM 0 HE3 TRP A 15 6.619 6.685 -0.243 1.00 50.00 H new ATOM 0 HZ2 TRP A 15 7.686 8.017 4.445 1.00 50.00 H new ATOM 0 HZ3 TRP A 15 8.754 7.787 0.306 1.00 50.00 H new ATOM 0 HH2 TRP A 15 9.292 8.415 2.627 1.00 50.00 H new ATOM 246 N VAL A 16 0.708 4.293 -0.081 1.00 10.00 N ATOM 247 CA VAL A 16 -0.279 4.026 -1.141 1.00 10.00 C ATOM 248 C VAL A 16 -0.651 5.372 -1.791 1.00 10.00 C ATOM 249 O VAL A 16 -1.268 6.240 -1.150 1.00 50.00 O ATOM 250 CB VAL A 16 -1.572 3.317 -0.576 1.00 50.00 C ATOM 251 CG1 VAL A 16 -2.590 3.029 -1.708 1.00 50.00 C ATOM 252 CG2 VAL A 16 -1.205 2.014 0.183 1.00 50.00 C ATOM 0 H VAL A 16 0.305 4.741 0.742 1.00 10.00 H new ATOM 0 HA VAL A 16 0.157 3.348 -1.874 1.00 10.00 H new ATOM 0 HB VAL A 16 -2.043 3.999 0.133 1.00 50.00 H new ATOM 0 HG11 VAL A 16 -3.470 2.541 -1.290 1.00 50.00 H new ATOM 0 HG12 VAL A 16 -2.885 3.967 -2.180 1.00 50.00 H new ATOM 0 HG13 VAL A 16 -2.132 2.377 -2.452 1.00 50.00 H new ATOM 0 HG21 VAL A 16 -2.113 1.545 0.562 1.00 50.00 H new ATOM 0 HG22 VAL A 16 -0.699 1.328 -0.496 1.00 50.00 H new ATOM 0 HG23 VAL A 16 -0.545 2.252 1.017 1.00 50.00 H new ATOM 262 N ARG A 17 -0.212 5.551 -3.047 1.00 10.00 N ATOM 263 CA ARG A 17 -0.363 6.805 -3.792 1.00 10.00 C ATOM 264 C ARG A 17 -1.737 6.864 -4.487 1.00 10.00 C ATOM 265 O ARG A 17 -1.979 6.167 -5.476 1.00 50.00 O ATOM 266 CB ARG A 17 0.806 6.961 -4.801 1.00 50.00 C ATOM 267 CG ARG A 17 0.836 8.314 -5.541 1.00 50.00 C ATOM 268 CD ARG A 17 2.069 8.495 -6.439 1.00 50.00 C ATOM 269 NE ARG A 17 2.176 7.471 -7.494 1.00 50.00 N ATOM 270 CZ ARG A 17 3.215 7.351 -8.343 1.00 50.00 C ATOM 271 NH1 ARG A 17 4.259 8.187 -8.282 1.00 75.00 N ATOM 272 NH2 ARG A 17 3.205 6.393 -9.259 1.00 75.00 N ATOM 0 H ARG A 17 0.262 4.820 -3.577 1.00 10.00 H new ATOM 0 HA ARG A 17 -0.321 7.644 -3.097 1.00 10.00 H new ATOM 0 HB2 ARG A 17 1.748 6.831 -4.269 1.00 50.00 H new ATOM 0 HB3 ARG A 17 0.743 6.160 -5.537 1.00 50.00 H new ATOM 0 HG2 ARG A 17 -0.063 8.406 -6.150 1.00 50.00 H new ATOM 0 HG3 ARG A 17 0.809 9.120 -4.808 1.00 50.00 H new ATOM 0 HD2 ARG A 17 2.032 9.481 -6.902 1.00 50.00 H new ATOM 0 HD3 ARG A 17 2.967 8.466 -5.822 1.00 50.00 H new ATOM 0 HE ARG A 17 1.408 6.806 -7.588 1.00 50.00 H new ATOM 0 HH11 ARG A 17 4.277 8.931 -7.584 1.00 75.00 H new ATOM 0 HH12 ARG A 17 5.037 8.080 -8.933 1.00 75.00 H new ATOM 0 HH21 ARG A 17 2.414 5.752 -9.318 1.00 75.00 H new ATOM 0 HH22 ARG A 17 3.989 6.297 -9.905 1.00 75.00 H new ATOM 286 N ARG A 18 -2.627 7.694 -3.926 1.00 10.00 N ATOM 287 CA ARG A 18 -4.016 7.866 -4.382 1.00 10.00 C ATOM 288 C ARG A 18 -4.131 9.022 -5.389 1.00 10.00 C ATOM 289 O ARG A 18 -3.506 10.078 -5.206 1.00 50.00 O ATOM 290 CB ARG A 18 -4.918 8.149 -3.155 1.00 50.00 C ATOM 291 CG ARG A 18 -6.422 8.298 -3.480 1.00 50.00 C ATOM 292 CD ARG A 18 -7.277 8.541 -2.227 1.00 50.00 C ATOM 293 NE ARG A 18 -7.181 7.431 -1.264 1.00 75.00 N ATOM 294 CZ ARG A 18 -7.785 7.390 -0.066 1.00 75.00 C ATOM 295 NH1 ARG A 18 -8.550 8.393 0.369 1.00 75.00 N ATOM 296 NH2 ARG A 18 -7.615 6.331 0.701 1.00 75.00 N ATOM 0 H ARG A 18 -2.397 8.279 -3.123 1.00 10.00 H new ATOM 0 HA ARG A 18 -4.336 6.952 -4.882 1.00 10.00 H new ATOM 0 HB2 ARG A 18 -4.794 7.340 -2.436 1.00 50.00 H new ATOM 0 HB3 ARG A 18 -4.573 9.062 -2.670 1.00 50.00 H new ATOM 0 HG2 ARG A 18 -6.559 9.126 -4.175 1.00 50.00 H new ATOM 0 HG3 ARG A 18 -6.772 7.397 -3.985 1.00 50.00 H new ATOM 0 HD2 ARG A 18 -6.959 9.466 -1.746 1.00 50.00 H new ATOM 0 HD3 ARG A 18 -8.318 8.676 -2.520 1.00 50.00 H new ATOM 0 HE ARG A 18 -6.609 6.629 -1.529 1.00 75.00 H new ATOM 0 HH11 ARG A 18 -8.688 9.219 -0.214 1.00 75.00 H new ATOM 0 HH12 ARG A 18 -8.997 8.334 1.284 1.00 75.00 H new ATOM 0 HH21 ARG A 18 -7.031 5.558 0.381 1.00 75.00 H new ATOM 0 HH22 ARG A 18 -8.067 6.285 1.614 1.00 75.00 H new ATOM 443 N ARG A 27 -1.253 11.927 -4.913 1.00 10.00 N ATOM 444 CA ARG A 27 -0.708 12.139 -3.555 1.00 10.00 C ATOM 445 C ARG A 27 -0.492 10.792 -2.864 1.00 10.00 C ATOM 446 O ARG A 27 -1.436 10.002 -2.749 1.00 50.00 O ATOM 447 CB ARG A 27 -1.694 13.003 -2.730 1.00 50.00 C ATOM 448 CG ARG A 27 -1.305 13.232 -1.247 1.00 50.00 C ATOM 449 CD ARG A 27 -2.397 13.987 -0.465 1.00 50.00 C ATOM 450 NE ARG A 27 -2.739 15.282 -1.096 1.00 50.00 N ATOM 451 CZ ARG A 27 -3.848 16.009 -0.854 1.00 75.00 C ATOM 452 NH1 ARG A 27 -4.775 15.600 0.013 1.00 75.00 N ATOM 453 NH2 ARG A 27 -4.024 17.155 -1.493 1.00 75.00 N ATOM 0 HA ARG A 27 0.249 12.656 -3.628 1.00 10.00 H new ATOM 0 HB2 ARG A 27 -1.792 13.974 -3.215 1.00 50.00 H new ATOM 0 HB3 ARG A 27 -2.676 12.531 -2.761 1.00 50.00 H new ATOM 0 HG2 ARG A 27 -1.119 12.270 -0.770 1.00 50.00 H new ATOM 0 HG3 ARG A 27 -0.373 13.796 -1.201 1.00 50.00 H new ATOM 0 HD2 ARG A 27 -3.292 13.367 -0.402 1.00 50.00 H new ATOM 0 HD3 ARG A 27 -2.057 14.160 0.556 1.00 50.00 H new ATOM 0 HE ARG A 27 -2.076 15.658 -1.774 1.00 50.00 H new ATOM 0 HH11 ARG A 27 -4.654 14.718 0.511 1.00 75.00 H new ATOM 0 HH12 ARG A 27 -5.605 16.169 0.178 1.00 75.00 H new ATOM 0 HH21 ARG A 27 -3.324 17.479 -2.160 1.00 75.00 H new ATOM 0 HH22 ARG A 27 -4.859 17.713 -1.318 1.00 75.00 H new ATOM 467 N TRP A 28 0.746 10.531 -2.409 1.00 10.00 N ATOM 468 CA TRP A 28 1.052 9.345 -1.599 1.00 10.00 C ATOM 469 C TRP A 28 0.498 9.542 -0.176 1.00 10.00 C ATOM 470 O TRP A 28 0.515 10.658 0.362 1.00 50.00 O ATOM 471 CB TRP A 28 2.578 9.030 -1.592 1.00 50.00 C ATOM 472 CG TRP A 28 3.442 10.120 -1.000 1.00 50.00 C ATOM 473 CD1 TRP A 28 4.035 11.160 -1.664 1.00 50.00 C ATOM 474 CD2 TRP A 28 3.806 10.276 0.384 1.00 50.00 C ATOM 475 NE1 TRP A 28 4.732 11.942 -0.783 1.00 50.00 N ATOM 476 CE2 TRP A 28 4.608 11.422 0.476 1.00 50.00 C ATOM 477 CE3 TRP A 28 3.521 9.556 1.552 1.00 50.00 C ATOM 478 CZ2 TRP A 28 5.131 11.863 1.679 1.00 50.00 C ATOM 479 CZ3 TRP A 28 4.041 9.998 2.749 1.00 50.00 C ATOM 480 CH2 TRP A 28 4.836 11.146 2.804 1.00 50.00 C ATOM 0 H TRP A 28 1.552 11.130 -2.591 1.00 10.00 H new ATOM 0 HA TRP A 28 0.566 8.477 -2.045 1.00 10.00 H new ATOM 0 HB2 TRP A 28 2.743 8.109 -1.032 1.00 50.00 H new ATOM 0 HB3 TRP A 28 2.902 8.843 -2.616 1.00 50.00 H new ATOM 0 HD1 TRP A 28 3.963 11.337 -2.727 1.00 50.00 H new ATOM 0 HE1 TRP A 28 5.260 12.780 -1.027 1.00 50.00 H new ATOM 0 HE3 TRP A 28 2.904 8.670 1.515 1.00 50.00 H new ATOM 0 HZ2 TRP A 28 5.752 12.745 1.727 1.00 50.00 H new ATOM 0 HZ3 TRP A 28 3.832 9.450 3.656 1.00 50.00 H new ATOM 0 HH2 TRP A 28 5.226 11.474 3.756 1.00 50.00 H new ATOM 491 N LYS A 29 -0.017 8.458 0.401 1.00 10.00 N ATOM 492 CA LYS A 29 -0.573 8.434 1.764 1.00 10.00 C ATOM 493 C LYS A 29 0.137 7.332 2.554 1.00 10.00 C ATOM 494 O LYS A 29 0.454 6.284 1.979 1.00 50.00 O ATOM 495 CB LYS A 29 -2.102 8.146 1.713 1.00 50.00 C ATOM 496 CG LYS A 29 -2.933 9.146 0.870 1.00 50.00 C ATOM 497 CD LYS A 29 -4.442 8.803 0.847 1.00 50.00 C ATOM 498 CE LYS A 29 -5.084 8.770 2.253 1.00 50.00 C ATOM 499 NZ LYS A 29 -4.931 10.063 2.981 1.00 75.00 N ATOM 0 H LYS A 29 -0.063 7.554 -0.068 1.00 10.00 H new ATOM 0 HA LYS A 29 -0.420 9.400 2.245 1.00 10.00 H new ATOM 0 HB2 LYS A 29 -2.254 7.144 1.312 1.00 50.00 H new ATOM 0 HB3 LYS A 29 -2.490 8.144 2.732 1.00 50.00 H new ATOM 0 HG2 LYS A 29 -2.800 10.151 1.271 1.00 50.00 H new ATOM 0 HG3 LYS A 29 -2.552 9.157 -0.151 1.00 50.00 H new ATOM 0 HD2 LYS A 29 -4.965 9.537 0.234 1.00 50.00 H new ATOM 0 HD3 LYS A 29 -4.580 7.833 0.370 1.00 50.00 H new ATOM 0 HE2 LYS A 29 -6.144 8.532 2.160 1.00 50.00 H new ATOM 0 HE3 LYS A 29 -4.629 7.971 2.838 1.00 50.00 H new ATOM 0 HZ1 LYS A 29 -5.407 10.000 3.904 1.00 75.00 H new ATOM 0 HZ2 LYS A 29 -3.921 10.263 3.126 1.00 75.00 H new ATOM 0 HZ3 LYS A 29 -5.359 10.829 2.422 1.00 75.00 H new ATOM 513 N GLY A 30 0.388 7.548 3.856 1.00 10.00 N ATOM 514 CA GLY A 30 0.995 6.505 4.682 1.00 10.00 C ATOM 515 C GLY A 30 1.408 6.990 6.074 1.00 10.00 C ATOM 516 O GLY A 30 1.120 8.133 6.438 1.00 50.00 O ATOM 0 H GLY A 30 0.183 8.419 4.346 1.00 10.00 H new ATOM 0 HA2 GLY A 30 0.290 5.680 4.788 1.00 10.00 H new ATOM 0 HA3 GLY A 30 1.872 6.111 4.169 1.00 10.00 H new ATOM 520 N PRO A 31 2.104 6.128 6.888 1.00 10.00 N ATOM 521 CA PRO A 31 2.572 4.781 6.480 1.00 10.00 C ATOM 522 C PRO A 31 1.511 3.666 6.722 1.00 10.00 C ATOM 523 O PRO A 31 1.096 3.405 7.861 1.00 50.00 O ATOM 524 CB PRO A 31 3.827 4.605 7.368 1.00 50.00 C ATOM 525 CG PRO A 31 3.498 5.329 8.655 1.00 50.00 C ATOM 526 CD PRO A 31 2.469 6.411 8.303 1.00 50.00 C ATOM 0 HA PRO A 31 2.769 4.697 5.411 1.00 10.00 H new ATOM 0 HB2 PRO A 31 4.037 3.551 7.550 1.00 50.00 H new ATOM 0 HB3 PRO A 31 4.711 5.029 6.891 1.00 50.00 H new ATOM 0 HG2 PRO A 31 3.095 4.638 9.395 1.00 50.00 H new ATOM 0 HG3 PRO A 31 4.394 5.774 9.089 1.00 50.00 H new ATOM 0 HD2 PRO A 31 1.598 6.359 8.956 1.00 50.00 H new ATOM 0 HD3 PRO A 31 2.890 7.410 8.413 1.00 50.00 H new ATOM 534 N TYR A 32 1.053 3.054 5.622 1.00 10.00 N ATOM 535 CA TYR A 32 0.184 1.866 5.648 1.00 10.00 C ATOM 536 C TYR A 32 0.999 0.604 5.981 1.00 10.00 C ATOM 537 O TYR A 32 2.231 0.629 5.954 1.00 50.00 O ATOM 538 CB TYR A 32 -0.542 1.713 4.291 1.00 50.00 C ATOM 539 CG TYR A 32 -1.650 2.745 4.054 1.00 50.00 C ATOM 540 CD1 TYR A 32 -2.961 2.487 4.465 1.00 50.00 C ATOM 541 CD2 TYR A 32 -1.391 3.972 3.456 1.00 50.00 C ATOM 542 CE1 TYR A 32 -3.967 3.412 4.274 1.00 50.00 C ATOM 543 CE2 TYR A 32 -2.395 4.895 3.262 1.00 50.00 C ATOM 544 CZ TYR A 32 -3.676 4.619 3.680 1.00 50.00 C ATOM 545 OH TYR A 32 -4.675 5.551 3.489 1.00 50.00 O ATOM 0 H TYR A 32 1.277 3.371 4.679 1.00 10.00 H new ATOM 0 HA TYR A 32 -0.565 1.995 6.429 1.00 10.00 H new ATOM 0 HB2 TYR A 32 0.191 1.792 3.488 1.00 50.00 H new ATOM 0 HB3 TYR A 32 -0.973 0.713 4.232 1.00 50.00 H new ATOM 0 HD1 TYR A 32 -3.191 1.545 4.941 1.00 50.00 H new ATOM 0 HD2 TYR A 32 -0.386 4.206 3.138 1.00 50.00 H new ATOM 0 HE1 TYR A 32 -4.976 3.190 4.589 1.00 50.00 H new ATOM 0 HE2 TYR A 32 -2.176 5.837 2.781 1.00 50.00 H new ATOM 0 HH TYR A 32 -5.351 5.455 4.192 1.00 50.00 H new ATOM 555 N THR A 33 0.295 -0.496 6.312 1.00 10.00 N ATOM 556 CA THR A 33 0.929 -1.771 6.685 1.00 10.00 C ATOM 557 C THR A 33 0.320 -2.938 5.882 1.00 10.00 C ATOM 558 O THR A 33 -0.848 -3.283 6.090 1.00 50.00 O ATOM 559 CB THR A 33 0.769 -2.030 8.225 1.00 50.00 C ATOM 560 OG1 THR A 33 -0.615 -2.032 8.584 1.00 50.00 O ATOM 561 CG2 THR A 33 1.512 -0.985 9.075 1.00 50.00 C ATOM 0 H THR A 33 -0.725 -0.524 6.328 1.00 10.00 H new ATOM 0 HA THR A 33 1.991 -1.707 6.448 1.00 10.00 H new ATOM 0 HB THR A 33 1.212 -3.005 8.430 1.00 50.00 H new ATOM 0 HG1 THR A 33 -0.703 -2.196 9.546 1.00 50.00 H new ATOM 0 HG21 THR A 33 1.370 -1.209 10.132 1.00 50.00 H new ATOM 0 HG22 THR A 33 2.576 -1.013 8.838 1.00 50.00 H new ATOM 0 HG23 THR A 33 1.118 0.008 8.858 1.00 50.00 H new ATOM 569 N VAL A 34 1.108 -3.544 4.963 1.00 10.00 N ATOM 570 CA VAL A 34 0.669 -4.736 4.202 1.00 10.00 C ATOM 571 C VAL A 34 0.646 -5.947 5.151 1.00 10.00 C ATOM 572 O VAL A 34 1.609 -6.177 5.905 1.00 50.00 O ATOM 573 CB VAL A 34 1.578 -5.048 2.939 1.00 50.00 C ATOM 574 CG1 VAL A 34 1.023 -6.226 2.096 1.00 50.00 C ATOM 575 CG2 VAL A 34 1.782 -3.789 2.062 1.00 50.00 C ATOM 0 H VAL A 34 2.049 -3.227 4.731 1.00 10.00 H new ATOM 0 HA VAL A 34 -0.327 -4.528 3.812 1.00 10.00 H new ATOM 0 HB VAL A 34 2.552 -5.353 3.322 1.00 50.00 H new ATOM 0 HG11 VAL A 34 1.678 -6.403 1.243 1.00 50.00 H new ATOM 0 HG12 VAL A 34 0.978 -7.124 2.711 1.00 50.00 H new ATOM 0 HG13 VAL A 34 0.022 -5.979 1.741 1.00 50.00 H new ATOM 0 HG21 VAL A 34 2.409 -4.039 1.206 1.00 50.00 H new ATOM 0 HG22 VAL A 34 0.815 -3.430 1.710 1.00 50.00 H new ATOM 0 HG23 VAL A 34 2.266 -3.010 2.651 1.00 50.00 H new ATOM 585 N LEU A 35 -0.489 -6.663 5.149 1.00 10.00 N ATOM 586 CA LEU A 35 -0.703 -7.860 5.978 1.00 10.00 C ATOM 587 C LEU A 35 -0.635 -9.123 5.098 1.00 10.00 C ATOM 588 O LEU A 35 -0.176 -10.184 5.540 1.00 50.00 O ATOM 589 CB LEU A 35 -2.080 -7.767 6.695 1.00 50.00 C ATOM 590 CG LEU A 35 -2.316 -6.498 7.581 1.00 50.00 C ATOM 591 CD1 LEU A 35 -3.727 -6.509 8.209 1.00 50.00 C ATOM 592 CD2 LEU A 35 -1.220 -6.339 8.660 1.00 50.00 C ATOM 0 H LEU A 35 -1.292 -6.425 4.566 1.00 10.00 H new ATOM 0 HA LEU A 35 0.079 -7.920 6.735 1.00 10.00 H new ATOM 0 HB2 LEU A 35 -2.863 -7.806 5.938 1.00 50.00 H new ATOM 0 HB3 LEU A 35 -2.199 -8.650 7.323 1.00 50.00 H new ATOM 0 HG LEU A 35 -2.250 -5.629 6.926 1.00 50.00 H new ATOM 0 HD11 LEU A 35 -3.861 -5.615 8.818 1.00 50.00 H new ATOM 0 HD12 LEU A 35 -4.477 -6.525 7.418 1.00 50.00 H new ATOM 0 HD13 LEU A 35 -3.840 -7.395 8.834 1.00 50.00 H new ATOM 0 HD21 LEU A 35 -1.420 -5.447 9.253 1.00 50.00 H new ATOM 0 HD22 LEU A 35 -1.219 -7.214 9.310 1.00 50.00 H new ATOM 0 HD23 LEU A 35 -0.247 -6.244 8.179 1.00 50.00 H new ATOM 604 N LEU A 36 -1.099 -8.978 3.841 1.00 10.00 N ATOM 605 CA LEU A 36 -1.180 -10.084 2.876 1.00 10.00 C ATOM 606 C LEU A 36 -0.924 -9.560 1.451 1.00 10.00 C ATOM 607 O LEU A 36 -1.190 -8.392 1.150 1.00 50.00 O ATOM 608 CB LEU A 36 -2.579 -10.768 2.982 1.00 50.00 C ATOM 609 CG LEU A 36 -2.801 -12.059 2.128 1.00 50.00 C ATOM 610 CD1 LEU A 36 -1.781 -13.144 2.503 1.00 50.00 C ATOM 611 CD2 LEU A 36 -4.254 -12.578 2.252 1.00 50.00 C ATOM 0 H LEU A 36 -1.428 -8.087 3.469 1.00 10.00 H new ATOM 0 HA LEU A 36 -0.415 -10.826 3.104 1.00 10.00 H new ATOM 0 HB2 LEU A 36 -2.756 -11.018 4.028 1.00 50.00 H new ATOM 0 HB3 LEU A 36 -3.336 -10.038 2.697 1.00 50.00 H new ATOM 0 HG LEU A 36 -2.642 -11.799 1.082 1.00 50.00 H new ATOM 0 HD11 LEU A 36 -1.955 -14.032 1.896 1.00 50.00 H new ATOM 0 HD12 LEU A 36 -0.772 -12.773 2.322 1.00 50.00 H new ATOM 0 HD13 LEU A 36 -1.891 -13.398 3.557 1.00 50.00 H new ATOM 0 HD21 LEU A 36 -4.373 -13.476 1.646 1.00 50.00 H new ATOM 0 HD22 LEU A 36 -4.469 -12.813 3.294 1.00 50.00 H new ATOM 0 HD23 LEU A 36 -4.945 -11.811 1.903 1.00 50.00 H new ATOM 623 N THR A 37 -0.405 -10.435 0.585 1.00 10.00 N ATOM 624 CA THR A 37 -0.120 -10.130 -0.825 1.00 10.00 C ATOM 625 C THR A 37 -0.689 -11.255 -1.705 1.00 10.00 C ATOM 626 O THR A 37 -0.440 -12.438 -1.467 1.00 50.00 O ATOM 627 CB THR A 37 1.424 -9.971 -1.065 1.00 50.00 C ATOM 628 OG1 THR A 37 1.937 -8.902 -0.247 1.00 50.00 O ATOM 629 CG2 THR A 37 1.795 -9.727 -2.544 1.00 50.00 C ATOM 0 H THR A 37 -0.166 -11.392 0.846 1.00 10.00 H new ATOM 0 HA THR A 37 -0.593 -9.184 -1.089 1.00 10.00 H new ATOM 0 HB THR A 37 1.883 -10.919 -0.784 1.00 50.00 H new ATOM 0 HG1 THR A 37 2.901 -8.808 -0.399 1.00 50.00 H new ATOM 0 HG21 THR A 37 2.876 -9.627 -2.636 1.00 50.00 H new ATOM 0 HG22 THR A 37 1.456 -10.569 -3.148 1.00 50.00 H new ATOM 0 HG23 THR A 37 1.315 -8.813 -2.894 1.00 50.00 H new ATOM 637 N THR A 38 -1.464 -10.848 -2.703 1.00 10.00 N ATOM 638 CA THR A 38 -2.076 -11.715 -3.713 1.00 10.00 C ATOM 639 C THR A 38 -1.623 -11.209 -5.117 1.00 10.00 C ATOM 640 O THR A 38 -1.097 -10.087 -5.202 1.00 50.00 O ATOM 641 CB THR A 38 -3.643 -11.674 -3.555 1.00 50.00 C ATOM 642 OG1 THR A 38 -4.113 -10.315 -3.599 1.00 50.00 O ATOM 643 CG2 THR A 38 -4.120 -12.328 -2.240 1.00 50.00 C ATOM 0 H THR A 38 -1.695 -9.864 -2.840 1.00 10.00 H new ATOM 0 HA THR A 38 -1.761 -12.751 -3.591 1.00 10.00 H new ATOM 0 HB THR A 38 -4.057 -12.245 -4.386 1.00 50.00 H new ATOM 0 HG1 THR A 38 -3.352 -9.710 -3.722 1.00 50.00 H new ATOM 0 HG21 THR A 38 -5.207 -12.273 -2.180 1.00 50.00 H new ATOM 0 HG22 THR A 38 -3.807 -13.372 -2.219 1.00 50.00 H new ATOM 0 HG23 THR A 38 -3.683 -11.801 -1.392 1.00 50.00 H new ATOM 651 N PRO A 39 -1.753 -12.034 -6.225 1.00 10.00 N ATOM 652 CA PRO A 39 -1.395 -11.598 -7.609 1.00 10.00 C ATOM 653 C PRO A 39 -1.945 -10.190 -7.986 1.00 10.00 C ATOM 654 O PRO A 39 -3.159 -10.001 -8.108 1.00 50.00 O ATOM 655 CB PRO A 39 -2.034 -12.706 -8.491 1.00 50.00 C ATOM 656 CG PRO A 39 -1.990 -13.943 -7.636 1.00 50.00 C ATOM 657 CD PRO A 39 -2.198 -13.467 -6.204 1.00 50.00 C ATOM 0 HA PRO A 39 -0.318 -11.489 -7.734 1.00 10.00 H new ATOM 0 HB2 PRO A 39 -3.057 -12.452 -8.768 1.00 50.00 H new ATOM 0 HB3 PRO A 39 -1.478 -12.845 -9.418 1.00 50.00 H new ATOM 0 HG2 PRO A 39 -2.767 -14.649 -7.930 1.00 50.00 H new ATOM 0 HG3 PRO A 39 -1.035 -14.458 -7.742 1.00 50.00 H new ATOM 0 HD2 PRO A 39 -3.242 -13.556 -5.902 1.00 50.00 H new ATOM 0 HD3 PRO A 39 -1.611 -14.056 -5.499 1.00 50.00 H new ATOM 665 N THR A 40 -1.012 -9.203 -8.072 1.00 10.00 N ATOM 666 CA THR A 40 -1.255 -7.812 -8.544 1.00 10.00 C ATOM 667 C THR A 40 -2.029 -6.940 -7.503 1.00 10.00 C ATOM 668 O THR A 40 -2.245 -5.736 -7.716 1.00 50.00 O ATOM 669 CB THR A 40 -1.958 -7.807 -9.962 1.00 50.00 C ATOM 670 OG1 THR A 40 -1.321 -8.780 -10.814 1.00 50.00 O ATOM 671 CG2 THR A 40 -1.895 -6.439 -10.672 1.00 50.00 C ATOM 0 H THR A 40 -0.040 -9.359 -7.806 1.00 10.00 H new ATOM 0 HA THR A 40 -0.278 -7.342 -8.654 1.00 10.00 H new ATOM 0 HB THR A 40 -3.007 -8.043 -9.786 1.00 50.00 H new ATOM 0 HG1 THR A 40 -1.756 -8.780 -11.692 1.00 50.00 H new ATOM 0 HG21 THR A 40 -2.396 -6.507 -11.638 1.00 50.00 H new ATOM 0 HG22 THR A 40 -2.391 -5.687 -10.058 1.00 50.00 H new ATOM 0 HG23 THR A 40 -0.854 -6.155 -10.822 1.00 50.00 H new ATOM 679 N ALA A 41 -2.373 -7.529 -6.341 1.00 10.00 N ATOM 680 CA ALA A 41 -3.220 -6.880 -5.319 1.00 10.00 C ATOM 681 C ALA A 41 -2.603 -7.068 -3.924 1.00 10.00 C ATOM 682 O ALA A 41 -2.321 -8.189 -3.523 1.00 50.00 O ATOM 683 CB ALA A 41 -4.635 -7.477 -5.382 1.00 50.00 C ATOM 0 H ALA A 41 -2.072 -8.469 -6.084 1.00 10.00 H new ATOM 0 HA ALA A 41 -3.281 -5.810 -5.516 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -5.264 -7.002 -4.630 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -5.059 -7.305 -6.371 1.00 50.00 H new ATOM 0 HB3 ALA A 41 -4.587 -8.549 -5.190 1.00 50.00 H new ATOM 689 N LEU A 42 -2.366 -5.967 -3.205 1.00 10.00 N ATOM 690 CA LEU A 42 -1.863 -5.994 -1.823 1.00 10.00 C ATOM 691 C LEU A 42 -3.028 -5.789 -0.859 1.00 10.00 C ATOM 692 O LEU A 42 -3.712 -4.764 -0.930 1.00 50.00 O ATOM 693 CB LEU A 42 -0.788 -4.888 -1.605 1.00 50.00 C ATOM 694 CG LEU A 42 0.438 -4.938 -2.563 1.00 50.00 C ATOM 695 CD1 LEU A 42 1.470 -3.855 -2.231 1.00 50.00 C ATOM 696 CD2 LEU A 42 1.090 -6.323 -2.569 1.00 50.00 C ATOM 0 H LEU A 42 -2.518 -5.025 -3.565 1.00 10.00 H new ATOM 0 HA LEU A 42 -1.397 -6.961 -1.635 1.00 10.00 H new ATOM 0 HB2 LEU A 42 -1.268 -3.915 -1.710 1.00 50.00 H new ATOM 0 HB3 LEU A 42 -0.427 -4.956 -0.579 1.00 50.00 H new ATOM 0 HG LEU A 42 0.060 -4.737 -3.566 1.00 50.00 H new ATOM 0 HD11 LEU A 42 2.308 -3.927 -2.924 1.00 50.00 H new ATOM 0 HD12 LEU A 42 1.008 -2.872 -2.321 1.00 50.00 H new ATOM 0 HD13 LEU A 42 1.829 -3.995 -1.211 1.00 50.00 H new ATOM 0 HD21 LEU A 42 1.942 -6.321 -3.249 1.00 50.00 H new ATOM 0 HD22 LEU A 42 1.429 -6.570 -1.563 1.00 50.00 H new ATOM 0 HD23 LEU A 42 0.364 -7.066 -2.900 1.00 50.00 H new ATOM 708 N LYS A 43 -3.245 -6.760 0.046 1.00 10.00 N ATOM 709 CA LYS A 43 -4.213 -6.607 1.133 1.00 10.00 C ATOM 710 C LYS A 43 -3.500 -5.880 2.281 1.00 10.00 C ATOM 711 O LYS A 43 -2.601 -6.435 2.948 1.00 50.00 O ATOM 712 CB LYS A 43 -4.777 -7.971 1.612 1.00 50.00 C ATOM 713 CG LYS A 43 -5.829 -7.843 2.735 1.00 50.00 C ATOM 714 CD LYS A 43 -6.372 -9.201 3.225 1.00 50.00 C ATOM 715 CE LYS A 43 -7.401 -9.030 4.349 1.00 50.00 C ATOM 716 NZ LYS A 43 -7.851 -10.332 4.896 1.00 75.00 N ATOM 0 H LYS A 43 -2.760 -7.657 0.041 1.00 10.00 H new ATOM 0 HA LYS A 43 -5.070 -6.034 0.780 1.00 10.00 H new ATOM 0 HB2 LYS A 43 -5.224 -8.488 0.763 1.00 50.00 H new ATOM 0 HB3 LYS A 43 -3.954 -8.592 1.966 1.00 50.00 H new ATOM 0 HG2 LYS A 43 -5.387 -7.312 3.578 1.00 50.00 H new ATOM 0 HG3 LYS A 43 -6.660 -7.236 2.376 1.00 50.00 H new ATOM 0 HD2 LYS A 43 -6.830 -9.732 2.390 1.00 50.00 H new ATOM 0 HD3 LYS A 43 -5.545 -9.817 3.579 1.00 50.00 H new ATOM 0 HE2 LYS A 43 -6.966 -8.432 5.150 1.00 50.00 H new ATOM 0 HE3 LYS A 43 -8.262 -8.479 3.971 1.00 50.00 H new ATOM 0 HZ1 LYS A 43 -8.546 -10.169 5.653 1.00 75.00 H new ATOM 0 HZ2 LYS A 43 -8.289 -10.894 4.139 1.00 75.00 H new ATOM 0 HZ3 LYS A 43 -7.034 -10.848 5.281 1.00 75.00 H new ATOM 730 N VAL A 44 -3.896 -4.621 2.471 1.00 10.00 N ATOM 731 CA VAL A 44 -3.250 -3.676 3.383 1.00 10.00 C ATOM 732 C VAL A 44 -4.249 -3.260 4.487 1.00 10.00 C ATOM 733 O VAL A 44 -5.459 -3.190 4.242 1.00 50.00 O ATOM 734 CB VAL A 44 -2.754 -2.407 2.580 1.00 50.00 C ATOM 735 CG1 VAL A 44 -2.025 -1.401 3.487 1.00 50.00 C ATOM 736 CG2 VAL A 44 -1.863 -2.793 1.371 1.00 50.00 C ATOM 0 H VAL A 44 -4.696 -4.220 1.982 1.00 10.00 H new ATOM 0 HA VAL A 44 -2.386 -4.151 3.848 1.00 10.00 H new ATOM 0 HB VAL A 44 -3.650 -1.922 2.193 1.00 50.00 H new ATOM 0 HG11 VAL A 44 -1.701 -0.545 2.895 1.00 50.00 H new ATOM 0 HG12 VAL A 44 -2.701 -1.064 4.273 1.00 50.00 H new ATOM 0 HG13 VAL A 44 -1.156 -1.880 3.937 1.00 50.00 H new ATOM 0 HG21 VAL A 44 -1.546 -1.890 0.850 1.00 50.00 H new ATOM 0 HG22 VAL A 44 -0.986 -3.335 1.724 1.00 50.00 H new ATOM 0 HG23 VAL A 44 -2.430 -3.426 0.688 1.00 50.00 H new ATOM 746 N ASP A 45 -3.733 -3.015 5.702 1.00 10.00 N ATOM 747 CA ASP A 45 -4.515 -2.476 6.824 1.00 10.00 C ATOM 748 C ASP A 45 -4.836 -0.991 6.563 1.00 10.00 C ATOM 749 O ASP A 45 -3.965 -0.242 6.105 1.00 50.00 O ATOM 750 CB ASP A 45 -3.727 -2.645 8.144 1.00 50.00 C ATOM 751 CG ASP A 45 -4.498 -2.167 9.385 1.00 50.00 C ATOM 752 OD1 ASP A 45 -5.439 -2.863 9.809 1.00 50.00 O ATOM 753 OD2 ASP A 45 -4.170 -1.097 9.945 1.00 50.00 O ATOM 0 H ASP A 45 -2.755 -3.187 5.934 1.00 10.00 H new ATOM 0 HA ASP A 45 -5.453 -3.024 6.913 1.00 10.00 H new ATOM 0 HB2 ASP A 45 -3.467 -3.696 8.270 1.00 50.00 H new ATOM 0 HB3 ASP A 45 -2.791 -2.091 8.072 1.00 50.00 H new ATOM 758 N GLY A 46 -6.088 -0.589 6.856 1.00 10.00 N ATOM 759 CA GLY A 46 -6.578 0.763 6.540 1.00 10.00 C ATOM 760 C GLY A 46 -7.160 0.867 5.132 1.00 10.00 C ATOM 761 O GLY A 46 -7.523 1.963 4.687 1.00 50.00 O ATOM 0 H GLY A 46 -6.779 -1.185 7.312 1.00 10.00 H new ATOM 0 HA2 GLY A 46 -7.340 1.047 7.265 1.00 10.00 H new ATOM 0 HA3 GLY A 46 -5.759 1.475 6.643 1.00 10.00 H new ATOM 765 N ILE A 47 -7.230 -0.282 4.431 1.00 10.00 N ATOM 766 CA ILE A 47 -7.750 -0.394 3.050 1.00 10.00 C ATOM 767 C ILE A 47 -9.002 -1.298 3.048 1.00 10.00 C ATOM 768 O ILE A 47 -9.084 -2.233 3.857 1.00 50.00 O ATOM 769 CB ILE A 47 -6.634 -0.982 2.094 1.00 50.00 C ATOM 770 CG1 ILE A 47 -5.413 -0.007 2.003 1.00 50.00 C ATOM 771 CG2 ILE A 47 -7.171 -1.349 0.686 1.00 50.00 C ATOM 772 CD1 ILE A 47 -5.723 1.389 1.499 1.00 50.00 C ATOM 0 H ILE A 47 -6.922 -1.176 4.814 1.00 10.00 H new ATOM 0 HA ILE A 47 -8.026 0.594 2.682 1.00 10.00 H new ATOM 0 HB ILE A 47 -6.299 -1.918 2.541 1.00 50.00 H new ATOM 0 HG12 ILE A 47 -4.963 0.075 2.992 1.00 50.00 H new ATOM 0 HG13 ILE A 47 -4.664 -0.452 1.348 1.00 50.00 H new ATOM 0 HG21 ILE A 47 -6.358 -1.746 0.079 1.00 50.00 H new ATOM 0 HG22 ILE A 47 -7.955 -2.101 0.780 1.00 50.00 H new ATOM 0 HG23 ILE A 47 -7.579 -0.458 0.208 1.00 50.00 H new ATOM 0 HD11 ILE A 47 -4.807 1.979 1.476 1.00 50.00 H new ATOM 0 HD12 ILE A 47 -6.141 1.329 0.494 1.00 50.00 H new ATOM 0 HD13 ILE A 47 -6.444 1.864 2.164 1.00 50.00 H new ATOM 784 N ALA A 48 -9.961 -1.011 2.130 1.00 10.00 N ATOM 785 CA ALA A 48 -11.252 -1.732 2.027 1.00 10.00 C ATOM 786 C ALA A 48 -11.057 -3.259 1.886 1.00 10.00 C ATOM 787 O ALA A 48 -11.662 -4.039 2.639 1.00 50.00 O ATOM 788 CB ALA A 48 -12.075 -1.179 0.846 1.00 50.00 C ATOM 0 H ALA A 48 -9.857 -0.269 1.438 1.00 10.00 H new ATOM 0 HA ALA A 48 -11.798 -1.564 2.955 1.00 10.00 H new ATOM 0 HB1 ALA A 48 -13.021 -1.716 0.779 1.00 50.00 H new ATOM 0 HB2 ALA A 48 -12.270 -0.118 1.003 1.00 50.00 H new ATOM 0 HB3 ALA A 48 -11.516 -1.312 -0.081 1.00 50.00 H new ATOM 794 N ALA A 49 -10.209 -3.671 0.920 1.00 10.00 N ATOM 795 CA ALA A 49 -9.830 -5.089 0.745 1.00 10.00 C ATOM 796 C ALA A 49 -8.417 -5.220 0.138 1.00 10.00 C ATOM 797 O ALA A 49 -7.528 -5.824 0.745 1.00 50.00 O ATOM 798 CB ALA A 49 -10.878 -5.816 -0.129 1.00 50.00 C ATOM 0 H ALA A 49 -9.773 -3.040 0.248 1.00 10.00 H new ATOM 0 HA ALA A 49 -9.808 -5.561 1.727 1.00 10.00 H new ATOM 0 HB1 ALA A 49 -10.589 -6.860 -0.251 1.00 50.00 H new ATOM 0 HB2 ALA A 49 -11.854 -5.764 0.354 1.00 50.00 H new ATOM 0 HB3 ALA A 49 -10.931 -5.337 -1.107 1.00 50.00 H new ATOM 804 N TRP A 50 -8.208 -4.620 -1.053 1.00 10.00 N ATOM 805 CA TRP A 50 -6.922 -4.699 -1.803 1.00 10.00 C ATOM 806 C TRP A 50 -6.601 -3.357 -2.489 1.00 10.00 C ATOM 807 O TRP A 50 -7.495 -2.537 -2.722 1.00 50.00 O ATOM 808 CB TRP A 50 -6.951 -5.817 -2.890 1.00 50.00 C ATOM 809 CG TRP A 50 -7.159 -7.226 -2.369 1.00 50.00 C ATOM 810 CD1 TRP A 50 -6.228 -8.033 -1.771 1.00 50.00 C ATOM 811 CD2 TRP A 50 -8.365 -8.009 -2.453 1.00 50.00 C ATOM 812 NE1 TRP A 50 -6.790 -9.243 -1.441 1.00 50.00 N ATOM 813 CE2 TRP A 50 -8.098 -9.257 -1.855 1.00 50.00 C ATOM 814 CE3 TRP A 50 -9.645 -7.769 -2.966 1.00 50.00 C ATOM 815 CZ2 TRP A 50 -9.063 -10.259 -1.752 1.00 50.00 C ATOM 816 CZ3 TRP A 50 -10.601 -8.765 -2.867 1.00 50.00 C ATOM 817 CH2 TRP A 50 -10.307 -9.997 -2.266 1.00 50.00 C ATOM 0 H TRP A 50 -8.921 -4.066 -1.527 1.00 10.00 H new ATOM 0 HA TRP A 50 -6.151 -4.936 -1.070 1.00 10.00 H new ATOM 0 HB2 TRP A 50 -7.746 -5.589 -3.600 1.00 50.00 H new ATOM 0 HB3 TRP A 50 -6.012 -5.787 -3.443 1.00 50.00 H new ATOM 0 HD1 TRP A 50 -5.200 -7.758 -1.585 1.00 50.00 H new ATOM 0 HE1 TRP A 50 -6.312 -10.008 -0.965 1.00 50.00 H new ATOM 0 HE3 TRP A 50 -9.882 -6.823 -3.431 1.00 50.00 H new ATOM 0 HZ2 TRP A 50 -8.839 -11.206 -1.285 1.00 50.00 H new ATOM 0 HZ3 TRP A 50 -11.592 -8.590 -3.260 1.00 50.00 H new ATOM 0 HH2 TRP A 50 -11.075 -10.754 -2.207 1.00 50.00 H new ATOM 828 N ILE A 51 -5.308 -3.147 -2.788 1.00 10.00 N ATOM 829 CA ILE A 51 -4.813 -2.055 -3.657 1.00 10.00 C ATOM 830 C ILE A 51 -4.009 -2.678 -4.812 1.00 10.00 C ATOM 831 O ILE A 51 -3.193 -3.567 -4.578 1.00 50.00 O ATOM 832 CB ILE A 51 -3.893 -1.024 -2.877 1.00 50.00 C ATOM 833 CG1 ILE A 51 -4.692 -0.263 -1.773 1.00 50.00 C ATOM 834 CG2 ILE A 51 -3.208 -0.016 -3.842 1.00 50.00 C ATOM 835 CD1 ILE A 51 -5.791 0.655 -2.288 1.00 50.00 C ATOM 0 H ILE A 51 -4.560 -3.740 -2.428 1.00 10.00 H new ATOM 0 HA ILE A 51 -5.676 -1.501 -4.026 1.00 10.00 H new ATOM 0 HB ILE A 51 -3.111 -1.608 -2.391 1.00 50.00 H new ATOM 0 HG12 ILE A 51 -5.138 -0.995 -1.099 1.00 50.00 H new ATOM 0 HG13 ILE A 51 -3.992 0.329 -1.183 1.00 50.00 H new ATOM 0 HG21 ILE A 51 -2.587 0.672 -3.268 1.00 50.00 H new ATOM 0 HG22 ILE A 51 -2.586 -0.559 -4.554 1.00 50.00 H new ATOM 0 HG23 ILE A 51 -3.970 0.546 -4.382 1.00 50.00 H new ATOM 0 HD11 ILE A 51 -6.287 1.137 -1.446 1.00 50.00 H new ATOM 0 HD12 ILE A 51 -5.356 1.415 -2.937 1.00 50.00 H new ATOM 0 HD13 ILE A 51 -6.519 0.071 -2.851 1.00 50.00 H new ATOM 847 N HIS A 52 -4.246 -2.207 -6.047 1.00 10.00 N ATOM 848 CA HIS A 52 -3.417 -2.567 -7.210 1.00 10.00 C ATOM 849 C HIS A 52 -1.970 -2.076 -6.939 1.00 10.00 C ATOM 850 O HIS A 52 -1.738 -0.863 -6.855 1.00 50.00 O ATOM 851 CB HIS A 52 -4.023 -1.930 -8.488 1.00 50.00 C ATOM 852 CG HIS A 52 -3.409 -2.369 -9.794 1.00 50.00 C ATOM 853 ND1 HIS A 52 -2.251 -1.829 -10.308 1.00 50.00 N ATOM 854 CD2 HIS A 52 -3.828 -3.276 -10.707 1.00 50.00 C ATOM 855 CE1 HIS A 52 -1.993 -2.376 -11.478 1.00 50.00 C ATOM 856 NE2 HIS A 52 -2.932 -3.257 -11.736 1.00 50.00 N ATOM 0 H HIS A 52 -5.012 -1.570 -6.267 1.00 10.00 H new ATOM 0 HA HIS A 52 -3.394 -3.646 -7.366 1.00 10.00 H new ATOM 0 HB2 HIS A 52 -5.089 -2.158 -8.514 1.00 50.00 H new ATOM 0 HB3 HIS A 52 -3.930 -0.847 -8.410 1.00 50.00 H new ATOM 0 HD2 HIS A 52 -4.707 -3.899 -10.635 1.00 50.00 H new ATOM 0 HE1 HIS A 52 -1.154 -2.141 -12.116 1.00 50.00 H new ATOM 0 HE2 HIS A 52 -2.984 -3.836 -12.574 1.00 50.00 H new ATOM 865 N ALA A 53 -1.035 -3.045 -6.789 1.00 10.00 N ATOM 866 CA ALA A 53 0.322 -2.857 -6.189 1.00 10.00 C ATOM 867 C ALA A 53 1.170 -1.725 -6.819 1.00 10.00 C ATOM 868 O ALA A 53 2.131 -1.263 -6.193 1.00 50.00 O ATOM 869 CB ALA A 53 1.095 -4.197 -6.229 1.00 50.00 C ATOM 0 H ALA A 53 -1.201 -4.006 -7.087 1.00 10.00 H new ATOM 0 HA ALA A 53 0.150 -2.536 -5.162 1.00 10.00 H new ATOM 0 HB1 ALA A 53 2.084 -4.060 -5.792 1.00 50.00 H new ATOM 0 HB2 ALA A 53 0.548 -4.950 -5.661 1.00 50.00 H new ATOM 0 HB3 ALA A 53 1.198 -4.527 -7.263 1.00 50.00 H new ATOM 875 N ALA A 54 0.824 -1.306 -8.054 1.00 10.00 N ATOM 876 CA ALA A 54 1.497 -0.192 -8.764 1.00 10.00 C ATOM 877 C ALA A 54 1.388 1.152 -8.008 1.00 10.00 C ATOM 878 O ALA A 54 2.273 2.010 -8.127 1.00 50.00 O ATOM 879 CB ALA A 54 0.920 -0.054 -10.179 1.00 50.00 C ATOM 0 H ALA A 54 0.068 -1.731 -8.591 1.00 10.00 H new ATOM 0 HA ALA A 54 2.558 -0.437 -8.818 1.00 10.00 H new ATOM 0 HB1 ALA A 54 1.418 0.766 -10.697 1.00 50.00 H new ATOM 0 HB2 ALA A 54 1.080 -0.981 -10.729 1.00 50.00 H new ATOM 0 HB3 ALA A 54 -0.149 0.151 -10.118 1.00 50.00 H new ATOM 885 N HIS A 55 0.289 1.329 -7.246 1.00 10.00 N ATOM 886 CA HIS A 55 0.069 2.529 -6.402 1.00 10.00 C ATOM 887 C HIS A 55 1.007 2.544 -5.186 1.00 10.00 C ATOM 888 O HIS A 55 1.339 3.607 -4.657 1.00 50.00 O ATOM 889 CB HIS A 55 -1.403 2.596 -5.914 1.00 50.00 C ATOM 890 CG HIS A 55 -2.396 2.880 -7.003 1.00 50.00 C ATOM 891 ND1 HIS A 55 -2.508 4.119 -7.579 1.00 50.00 N ATOM 892 CD2 HIS A 55 -3.308 2.093 -7.624 1.00 50.00 C ATOM 893 CE1 HIS A 55 -3.432 4.085 -8.510 1.00 50.00 C ATOM 894 NE2 HIS A 55 -3.933 2.874 -8.558 1.00 50.00 N ATOM 0 H HIS A 55 -0.470 0.649 -7.196 1.00 10.00 H new ATOM 0 HA HIS A 55 0.287 3.400 -7.021 1.00 10.00 H new ATOM 0 HB2 HIS A 55 -1.661 1.649 -5.439 1.00 50.00 H new ATOM 0 HB3 HIS A 55 -1.487 3.369 -5.150 1.00 50.00 H new ATOM 0 HD1 HIS A 55 -1.959 4.940 -7.324 1.00 50.00 H new ATOM 0 HD2 HIS A 55 -3.504 1.050 -7.421 1.00 50.00 H new ATOM 0 HE1 HIS A 55 -3.730 4.916 -9.133 1.00 50.00 H new ATOM 903 N VAL A 56 1.458 1.354 -4.782 1.00 10.00 N ATOM 904 CA VAL A 56 2.196 1.156 -3.532 1.00 10.00 C ATOM 905 C VAL A 56 3.712 1.153 -3.791 1.00 10.00 C ATOM 906 O VAL A 56 4.188 0.583 -4.777 1.00 50.00 O ATOM 907 CB VAL A 56 1.769 -0.200 -2.861 1.00 50.00 C ATOM 908 CG1 VAL A 56 2.553 -0.467 -1.559 1.00 50.00 C ATOM 909 CG2 VAL A 56 0.242 -0.234 -2.601 1.00 50.00 C ATOM 0 H VAL A 56 1.321 0.496 -5.316 1.00 10.00 H new ATOM 0 HA VAL A 56 1.958 1.980 -2.860 1.00 10.00 H new ATOM 0 HB VAL A 56 2.015 -0.999 -3.561 1.00 50.00 H new ATOM 0 HG11 VAL A 56 2.228 -1.413 -1.126 1.00 50.00 H new ATOM 0 HG12 VAL A 56 3.619 -0.516 -1.780 1.00 50.00 H new ATOM 0 HG13 VAL A 56 2.366 0.339 -0.850 1.00 50.00 H new ATOM 0 HG21 VAL A 56 -0.027 -1.183 -2.136 1.00 50.00 H new ATOM 0 HG22 VAL A 56 -0.032 0.586 -1.937 1.00 50.00 H new ATOM 0 HG23 VAL A 56 -0.290 -0.129 -3.546 1.00 50.00 H new ATOM 919 N LYS A 57 4.440 1.818 -2.893 1.00 10.00 N ATOM 920 CA LYS A 57 5.904 1.889 -2.894 1.00 10.00 C ATOM 921 C LYS A 57 6.383 1.649 -1.453 1.00 10.00 C ATOM 922 O LYS A 57 5.713 2.084 -0.504 1.00 50.00 O ATOM 923 CB LYS A 57 6.358 3.285 -3.402 1.00 50.00 C ATOM 924 CG LYS A 57 7.891 3.484 -3.505 1.00 50.00 C ATOM 925 CD LYS A 57 8.284 4.958 -3.790 1.00 50.00 C ATOM 926 CE LYS A 57 7.859 5.910 -2.655 1.00 50.00 C ATOM 927 NZ LYS A 57 8.274 7.317 -2.912 1.00 75.00 N ATOM 0 H LYS A 57 4.017 2.337 -2.123 1.00 10.00 H new ATOM 0 HA LYS A 57 6.332 1.137 -3.556 1.00 10.00 H new ATOM 0 HB2 LYS A 57 5.919 3.457 -4.385 1.00 50.00 H new ATOM 0 HB3 LYS A 57 5.953 4.046 -2.735 1.00 50.00 H new ATOM 0 HG2 LYS A 57 8.359 3.160 -2.575 1.00 50.00 H new ATOM 0 HG3 LYS A 57 8.284 2.847 -4.298 1.00 50.00 H new ATOM 0 HD2 LYS A 57 9.363 5.023 -3.930 1.00 50.00 H new ATOM 0 HD3 LYS A 57 7.822 5.280 -4.723 1.00 50.00 H new ATOM 0 HE2 LYS A 57 6.776 5.869 -2.536 1.00 50.00 H new ATOM 0 HE3 LYS A 57 8.296 5.570 -1.716 1.00 50.00 H new ATOM 0 HZ1 LYS A 57 7.966 7.919 -2.122 1.00 75.00 H new ATOM 0 HZ2 LYS A 57 9.309 7.363 -3.000 1.00 75.00 H new ATOM 0 HZ3 LYS A 57 7.837 7.652 -3.794 1.00 75.00 H new ATOM 941 N ALA A 58 7.520 0.949 -1.293 1.00 10.00 N ATOM 942 CA ALA A 58 8.099 0.647 0.032 1.00 10.00 C ATOM 943 C ALA A 58 8.490 1.949 0.770 1.00 10.00 C ATOM 944 O ALA A 58 9.282 2.747 0.256 1.00 50.00 O ATOM 945 CB ALA A 58 9.318 -0.279 -0.130 1.00 50.00 C ATOM 0 H ALA A 58 8.062 0.578 -2.073 1.00 10.00 H new ATOM 0 HA ALA A 58 7.349 0.136 0.636 1.00 10.00 H new ATOM 0 HB1 ALA A 58 9.741 -0.498 0.850 1.00 50.00 H new ATOM 0 HB2 ALA A 58 9.008 -1.208 -0.608 1.00 50.00 H new ATOM 0 HB3 ALA A 58 10.069 0.213 -0.747 1.00 50.00 H new ATOM 951 N ALA A 59 7.890 2.157 1.955 1.00 10.00 N ATOM 952 CA ALA A 59 8.170 3.319 2.816 1.00 10.00 C ATOM 953 C ALA A 59 9.364 3.007 3.717 1.00 10.00 C ATOM 954 O ALA A 59 9.540 1.865 4.147 1.00 50.00 O ATOM 955 CB ALA A 59 6.941 3.669 3.671 1.00 50.00 C ATOM 0 H ALA A 59 7.194 1.521 2.344 1.00 10.00 H new ATOM 0 HA ALA A 59 8.403 4.178 2.186 1.00 10.00 H new ATOM 0 HB1 ALA A 59 7.168 4.530 4.300 1.00 50.00 H new ATOM 0 HB2 ALA A 59 6.100 3.908 3.019 1.00 50.00 H new ATOM 0 HB3 ALA A 59 6.682 2.818 4.301 1.00 50.00 H new