USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 203 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 157:sc= 1.15 (180deg=0.798) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -160:sc= 0.456 USER MOD Single : A 25 ASN : amide:sc= 0.131 K(o=0.13,f=-2.7) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N VAL A 2 -7.915 -2.889 8.564 1.00 0.00 N ATOM 11 CA VAL A 2 -8.347 -3.082 7.163 1.00 0.00 C ATOM 12 C VAL A 2 -7.441 -2.261 6.242 1.00 0.00 C ATOM 13 O VAL A 2 -6.900 -1.237 6.661 1.00 0.00 O ATOM 14 CB VAL A 2 -9.849 -2.739 6.964 1.00 0.00 C ATOM 15 CG1 VAL A 2 -10.170 -1.252 7.209 1.00 0.00 C ATOM 16 CG2 VAL A 2 -10.370 -3.155 5.578 1.00 0.00 C ATOM 0 HA VAL A 2 -8.249 -4.136 6.904 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.368 -3.325 7.723 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.235 -1.079 7.054 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -9.905 -0.986 8.232 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.598 -0.637 6.515 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.424 -2.893 5.492 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.803 -2.636 4.805 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.253 -4.231 5.453 1.00 0.00 H new ATOM 26 N CYS A 3 -7.237 -2.715 5.006 1.00 0.00 N ATOM 27 CA CYS A 3 -6.496 -1.970 3.981 1.00 0.00 C ATOM 28 C CYS A 3 -7.462 -1.078 3.160 1.00 0.00 C ATOM 29 O CYS A 3 -8.366 -1.630 2.519 1.00 0.00 O ATOM 30 CB CYS A 3 -5.745 -2.979 3.091 1.00 0.00 C ATOM 31 SG CYS A 3 -4.977 -2.329 1.577 1.00 0.00 S ATOM 0 H CYS A 3 -7.583 -3.618 4.682 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.769 -1.304 4.445 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.966 -3.447 3.692 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.444 -3.766 2.806 1.00 0.00 H new ATOM 36 N PRO A 4 -7.310 0.268 3.176 1.00 0.00 N ATOM 37 CA PRO A 4 -8.102 1.188 2.359 1.00 0.00 C ATOM 38 C PRO A 4 -8.065 0.855 0.862 1.00 0.00 C ATOM 39 O PRO A 4 -7.047 0.407 0.336 1.00 0.00 O ATOM 40 CB PRO A 4 -7.538 2.586 2.633 1.00 0.00 C ATOM 41 CG PRO A 4 -7.008 2.464 4.056 1.00 0.00 C ATOM 42 CD PRO A 4 -6.466 1.038 4.084 1.00 0.00 C ATOM 0 HA PRO A 4 -9.156 1.113 2.628 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.749 2.849 1.929 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.306 3.355 2.552 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.230 3.198 4.264 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.794 2.614 4.796 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.424 1.011 3.765 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.502 0.627 5.093 1.00 0.00 H new ATOM 50 N LYS A 5 -9.179 1.103 0.166 1.00 0.00 N ATOM 51 CA LYS A 5 -9.407 0.680 -1.229 1.00 0.00 C ATOM 52 C LYS A 5 -8.719 1.542 -2.313 1.00 0.00 C ATOM 53 O LYS A 5 -9.008 1.411 -3.506 1.00 0.00 O ATOM 54 CB LYS A 5 -10.927 0.529 -1.455 1.00 0.00 C ATOM 55 CG LYS A 5 -11.700 1.860 -1.397 1.00 0.00 C ATOM 56 CD LYS A 5 -13.197 1.629 -1.638 1.00 0.00 C ATOM 57 CE LYS A 5 -13.952 2.964 -1.579 1.00 0.00 C ATOM 58 NZ LYS A 5 -15.409 2.783 -1.810 1.00 0.00 N ATOM 0 H LYS A 5 -9.968 1.615 0.561 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.911 -0.282 -1.356 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -11.096 0.064 -2.426 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -11.331 -0.148 -0.702 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -11.551 2.330 -0.425 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -11.308 2.547 -2.147 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -13.349 1.159 -2.610 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -13.593 0.945 -0.888 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -13.793 3.429 -0.606 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -13.547 3.645 -2.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -15.885 3.706 -1.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -15.562 2.362 -2.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -15.801 2.154 -1.081 1.00 0.00 H new ATOM 72 N ILE A 6 -7.823 2.440 -1.904 1.00 0.00 N ATOM 73 CA ILE A 6 -7.064 3.351 -2.784 1.00 0.00 C ATOM 74 C ILE A 6 -5.870 2.647 -3.456 1.00 0.00 C ATOM 75 O ILE A 6 -5.312 1.689 -2.914 1.00 0.00 O ATOM 76 CB ILE A 6 -6.619 4.628 -2.024 1.00 0.00 C ATOM 77 CG1 ILE A 6 -5.619 4.331 -0.881 1.00 0.00 C ATOM 78 CG2 ILE A 6 -7.861 5.391 -1.521 1.00 0.00 C ATOM 79 CD1 ILE A 6 -5.054 5.590 -0.209 1.00 0.00 C ATOM 0 H ILE A 6 -7.592 2.564 -0.918 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.738 3.659 -3.583 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.075 5.262 -2.724 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.115 3.719 -0.127 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.793 3.741 -1.278 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.546 6.288 -0.987 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.483 5.674 -2.370 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.434 4.751 -0.849 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.361 5.301 0.581 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.528 6.193 -0.950 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.871 6.172 0.219 1.00 0.00 H new ATOM 91 N LEU A 7 -5.452 3.153 -4.621 1.00 0.00 N ATOM 92 CA LEU A 7 -4.234 2.730 -5.322 1.00 0.00 C ATOM 93 C LEU A 7 -3.101 3.715 -4.986 1.00 0.00 C ATOM 94 O LEU A 7 -2.961 4.766 -5.616 1.00 0.00 O ATOM 95 CB LEU A 7 -4.557 2.607 -6.827 1.00 0.00 C ATOM 96 CG LEU A 7 -3.407 2.071 -7.705 1.00 0.00 C ATOM 97 CD1 LEU A 7 -2.962 0.656 -7.302 1.00 0.00 C ATOM 98 CD2 LEU A 7 -3.847 2.062 -9.176 1.00 0.00 C ATOM 0 H LEU A 7 -5.963 3.885 -5.115 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.884 1.749 -5.000 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.419 1.950 -6.945 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.851 3.588 -7.200 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.555 2.735 -7.559 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.151 0.330 -7.953 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.616 0.664 -6.268 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.803 -0.031 -7.398 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.035 1.683 -9.796 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.721 1.420 -9.291 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.099 3.076 -9.487 1.00 0.00 H new ATOM 110 N LYS A 8 -2.309 3.383 -3.960 1.00 0.00 N ATOM 111 CA LYS A 8 -1.226 4.219 -3.416 1.00 0.00 C ATOM 112 C LYS A 8 0.154 3.642 -3.772 1.00 0.00 C ATOM 113 O LYS A 8 0.382 2.451 -3.566 1.00 0.00 O ATOM 114 CB LYS A 8 -1.395 4.306 -1.882 1.00 0.00 C ATOM 115 CG LYS A 8 -0.452 5.366 -1.286 1.00 0.00 C ATOM 116 CD LYS A 8 -0.324 5.279 0.237 1.00 0.00 C ATOM 117 CE LYS A 8 0.713 6.295 0.747 1.00 0.00 C ATOM 118 NZ LYS A 8 2.112 5.870 0.464 1.00 0.00 N ATOM 0 H LYS A 8 -2.406 2.495 -3.467 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.285 5.215 -3.855 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.428 4.555 -1.639 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.187 3.335 -1.433 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.536 5.255 -1.733 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.815 6.358 -1.557 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.291 5.473 0.701 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.028 4.271 0.526 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.529 7.263 0.281 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.588 6.430 1.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.733 6.704 0.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.430 5.209 1.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.151 5.400 -0.463 1.00 0.00 H new ATOM 132 N LYS A 9 1.097 4.464 -4.243 1.00 0.00 N ATOM 133 CA LYS A 9 2.500 4.054 -4.447 1.00 0.00 C ATOM 134 C LYS A 9 3.186 3.640 -3.128 1.00 0.00 C ATOM 135 O LYS A 9 2.843 4.147 -2.056 1.00 0.00 O ATOM 136 CB LYS A 9 3.294 5.228 -5.061 1.00 0.00 C ATOM 137 CG LYS A 9 2.927 5.513 -6.521 1.00 0.00 C ATOM 138 CD LYS A 9 3.712 6.686 -7.127 1.00 0.00 C ATOM 139 CE LYS A 9 3.343 8.030 -6.481 1.00 0.00 C ATOM 140 NZ LYS A 9 4.053 9.164 -7.127 1.00 0.00 N ATOM 0 H LYS A 9 0.914 5.435 -4.496 1.00 0.00 H new ATOM 0 HA LYS A 9 2.491 3.192 -5.114 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.118 6.125 -4.468 1.00 0.00 H new ATOM 0 HB3 LYS A 9 4.360 5.008 -4.998 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.109 4.618 -7.115 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.860 5.727 -6.585 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.780 6.507 -7.004 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.518 6.735 -8.199 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.267 8.186 -6.554 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.590 8.003 -5.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.779 10.054 -6.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.080 9.028 -7.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.798 9.205 -8.134 1.00 0.00 H new ATOM 154 N CYS A 10 4.201 2.777 -3.220 1.00 0.00 N ATOM 155 CA CYS A 10 5.036 2.344 -2.080 1.00 0.00 C ATOM 156 C CYS A 10 6.391 1.747 -2.487 1.00 0.00 C ATOM 157 O CYS A 10 6.619 1.406 -3.650 1.00 0.00 O ATOM 158 CB CYS A 10 4.251 1.334 -1.223 1.00 0.00 C ATOM 159 SG CYS A 10 3.848 -0.220 -2.069 1.00 0.00 S ATOM 0 H CYS A 10 4.476 2.347 -4.103 1.00 0.00 H new ATOM 0 HA CYS A 10 5.266 3.242 -1.507 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.832 1.106 -0.329 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.325 1.802 -0.890 1.00 0.00 H new ATOM 164 N ARG A 11 7.283 1.593 -1.499 1.00 0.00 N ATOM 165 CA ARG A 11 8.548 0.838 -1.603 1.00 0.00 C ATOM 166 C ARG A 11 8.719 -0.208 -0.478 1.00 0.00 C ATOM 167 O ARG A 11 9.608 -1.057 -0.572 1.00 0.00 O ATOM 168 CB ARG A 11 9.735 1.823 -1.643 1.00 0.00 C ATOM 169 CG ARG A 11 9.742 2.753 -2.872 1.00 0.00 C ATOM 170 CD ARG A 11 9.915 1.999 -4.201 1.00 0.00 C ATOM 171 NE ARG A 11 9.910 2.925 -5.348 1.00 0.00 N ATOM 172 CZ ARG A 11 8.885 3.220 -6.144 1.00 0.00 C ATOM 173 NH1 ARG A 11 7.675 2.730 -5.958 1.00 0.00 N ATOM 174 NH2 ARG A 11 9.073 4.031 -7.163 1.00 0.00 N ATOM 0 H ARG A 11 7.144 2.002 -0.575 1.00 0.00 H new ATOM 0 HA ARG A 11 8.520 0.269 -2.532 1.00 0.00 H new ATOM 0 HB2 ARG A 11 9.717 2.433 -0.740 1.00 0.00 H new ATOM 0 HB3 ARG A 11 10.665 1.255 -1.626 1.00 0.00 H new ATOM 0 HG2 ARG A 11 8.809 3.315 -2.899 1.00 0.00 H new ATOM 0 HG3 ARG A 11 10.548 3.479 -2.766 1.00 0.00 H new ATOM 0 HD2 ARG A 11 10.851 1.441 -4.186 1.00 0.00 H new ATOM 0 HD3 ARG A 11 9.112 1.271 -4.315 1.00 0.00 H new ATOM 0 HE ARG A 11 10.792 3.393 -5.555 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.495 2.097 -5.178 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.919 2.984 -6.594 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.997 4.427 -7.336 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.295 4.264 -7.780 1.00 0.00 H new ATOM 188 N ARG A 12 7.848 -0.178 0.546 1.00 0.00 N ATOM 189 CA ARG A 12 7.737 -1.152 1.648 1.00 0.00 C ATOM 190 C ARG A 12 6.441 -0.972 2.444 1.00 0.00 C ATOM 191 O ARG A 12 5.761 0.045 2.313 1.00 0.00 O ATOM 192 CB ARG A 12 8.974 -1.105 2.576 1.00 0.00 C ATOM 193 CG ARG A 12 9.176 0.264 3.258 1.00 0.00 C ATOM 194 CD ARG A 12 10.319 0.254 4.282 1.00 0.00 C ATOM 195 NE ARG A 12 9.980 -0.554 5.471 1.00 0.00 N ATOM 196 CZ ARG A 12 10.478 -1.732 5.828 1.00 0.00 C ATOM 197 NH1 ARG A 12 11.402 -2.358 5.127 1.00 0.00 N ATOM 198 NH2 ARG A 12 10.026 -2.306 6.921 1.00 0.00 N ATOM 0 H ARG A 12 7.161 0.571 0.632 1.00 0.00 H new ATOM 0 HA ARG A 12 7.702 -2.141 1.192 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.873 -1.873 3.343 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.864 -1.348 1.996 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.382 1.017 2.497 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.251 0.557 3.755 1.00 0.00 H new ATOM 0 HD2 ARG A 12 11.221 -0.144 3.817 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.542 1.276 4.588 1.00 0.00 H new ATOM 0 HE ARG A 12 9.277 -0.158 6.095 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.764 -1.938 4.271 1.00 0.00 H new ATOM 0 HH12 ARG A 12 11.755 -3.262 5.441 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.306 -1.846 7.478 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.396 -3.211 7.212 1.00 0.00 H new ATOM 212 N ASP A 13 6.105 -1.963 3.269 1.00 0.00 N ATOM 213 CA ASP A 13 4.822 -2.054 3.987 1.00 0.00 C ATOM 214 C ASP A 13 4.592 -0.877 4.951 1.00 0.00 C ATOM 215 O ASP A 13 3.458 -0.452 5.160 1.00 0.00 O ATOM 216 CB ASP A 13 4.774 -3.368 4.785 1.00 0.00 C ATOM 217 CG ASP A 13 5.056 -4.611 3.932 1.00 0.00 C ATOM 218 OD1 ASP A 13 4.378 -4.785 2.895 1.00 0.00 O ATOM 219 OD2 ASP A 13 5.962 -5.397 4.298 1.00 0.00 O ATOM 0 H ASP A 13 6.728 -2.746 3.465 1.00 0.00 H new ATOM 0 HA ASP A 13 4.033 -2.022 3.235 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.502 -3.319 5.594 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.791 -3.468 5.246 1.00 0.00 H new ATOM 224 N SER A 14 5.673 -0.320 5.504 1.00 0.00 N ATOM 225 CA SER A 14 5.658 0.843 6.408 1.00 0.00 C ATOM 226 C SER A 14 5.115 2.130 5.751 1.00 0.00 C ATOM 227 O SER A 14 4.710 3.058 6.455 1.00 0.00 O ATOM 228 CB SER A 14 7.088 1.111 6.908 1.00 0.00 C ATOM 229 OG SER A 14 7.731 -0.072 7.378 1.00 0.00 O ATOM 0 H SER A 14 6.614 -0.674 5.332 1.00 0.00 H new ATOM 0 HA SER A 14 4.984 0.593 7.227 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.677 1.545 6.100 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.057 1.848 7.711 1.00 0.00 H new ATOM 0 HG SER A 14 8.479 0.172 7.962 1.00 0.00 H new ATOM 235 N ASP A 15 5.091 2.197 4.413 1.00 0.00 N ATOM 236 CA ASP A 15 4.556 3.318 3.629 1.00 0.00 C ATOM 237 C ASP A 15 3.092 3.096 3.183 1.00 0.00 C ATOM 238 O ASP A 15 2.489 3.974 2.561 1.00 0.00 O ATOM 239 CB ASP A 15 5.493 3.549 2.431 1.00 0.00 C ATOM 240 CG ASP A 15 5.219 4.874 1.702 1.00 0.00 C ATOM 241 OD1 ASP A 15 5.213 5.944 2.357 1.00 0.00 O ATOM 242 OD2 ASP A 15 5.023 4.843 0.465 1.00 0.00 O ATOM 0 H ASP A 15 5.456 1.446 3.827 1.00 0.00 H new ATOM 0 HA ASP A 15 4.525 4.208 4.257 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.526 3.538 2.778 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.384 2.724 1.727 1.00 0.00 H new ATOM 247 N CYS A 16 2.503 1.936 3.494 1.00 0.00 N ATOM 248 CA CYS A 16 1.116 1.579 3.166 1.00 0.00 C ATOM 249 C CYS A 16 0.140 1.812 4.341 1.00 0.00 C ATOM 250 O CYS A 16 0.498 1.556 5.498 1.00 0.00 O ATOM 251 CB CYS A 16 1.093 0.143 2.630 1.00 0.00 C ATOM 252 SG CYS A 16 1.853 -0.028 0.998 1.00 0.00 S ATOM 0 H CYS A 16 2.993 1.196 3.997 1.00 0.00 H new ATOM 0 HA CYS A 16 0.750 2.247 2.386 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.612 -0.508 3.334 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.060 -0.201 2.579 1.00 0.00 H new ATOM 257 N PRO A 17 -1.084 2.316 4.060 1.00 0.00 N ATOM 258 CA PRO A 17 -2.011 2.794 5.082 1.00 0.00 C ATOM 259 C PRO A 17 -2.830 1.660 5.710 1.00 0.00 C ATOM 260 O PRO A 17 -3.150 0.670 5.055 1.00 0.00 O ATOM 261 CB PRO A 17 -2.892 3.800 4.342 1.00 0.00 C ATOM 262 CG PRO A 17 -3.024 3.188 2.952 1.00 0.00 C ATOM 263 CD PRO A 17 -1.617 2.638 2.734 1.00 0.00 C ATOM 0 HA PRO A 17 -1.491 3.241 5.929 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -3.862 3.917 4.824 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.433 4.788 4.305 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.782 2.405 2.918 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.297 3.929 2.201 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.641 1.751 2.100 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.988 3.372 2.231 1.00 0.00 H new ATOM 271 N GLY A 18 -3.188 1.808 6.991 1.00 0.00 N ATOM 272 CA GLY A 18 -3.986 0.818 7.723 1.00 0.00 C ATOM 273 C GLY A 18 -3.283 -0.542 7.784 1.00 0.00 C ATOM 274 O GLY A 18 -2.145 -0.640 8.246 1.00 0.00 O ATOM 0 H GLY A 18 -2.931 2.621 7.551 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.173 1.177 8.735 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.957 0.705 7.241 1.00 0.00 H new ATOM 278 N ALA A 19 -3.966 -1.586 7.301 1.00 0.00 N ATOM 279 CA ALA A 19 -3.431 -2.948 7.172 1.00 0.00 C ATOM 280 C ALA A 19 -2.874 -3.273 5.764 1.00 0.00 C ATOM 281 O ALA A 19 -2.566 -4.436 5.486 1.00 0.00 O ATOM 282 CB ALA A 19 -4.528 -3.934 7.601 1.00 0.00 C ATOM 0 H ALA A 19 -4.931 -1.506 6.981 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.564 -3.039 7.826 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.154 -4.954 7.514 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.809 -3.738 8.636 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.400 -3.811 6.958 1.00 0.00 H new ATOM 288 N CYS A 20 -2.755 -2.289 4.858 1.00 0.00 N ATOM 289 CA CYS A 20 -2.178 -2.504 3.521 1.00 0.00 C ATOM 290 C CYS A 20 -0.704 -2.951 3.589 1.00 0.00 C ATOM 291 O CYS A 20 0.067 -2.487 4.431 1.00 0.00 O ATOM 292 CB CYS A 20 -2.290 -1.237 2.658 1.00 0.00 C ATOM 293 SG CYS A 20 -3.945 -0.682 2.172 1.00 0.00 S ATOM 0 H CYS A 20 -3.054 -1.329 5.030 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.756 -3.305 3.061 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.810 -0.421 3.199 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.712 -1.400 1.748 1.00 0.00 H new ATOM 298 N ILE A 21 -0.302 -3.806 2.647 1.00 0.00 N ATOM 299 CA ILE A 21 1.084 -4.245 2.404 1.00 0.00 C ATOM 300 C ILE A 21 1.557 -3.767 1.025 1.00 0.00 C ATOM 301 O ILE A 21 0.742 -3.550 0.128 1.00 0.00 O ATOM 302 CB ILE A 21 1.206 -5.784 2.542 1.00 0.00 C ATOM 303 CG1 ILE A 21 0.210 -6.554 1.643 1.00 0.00 C ATOM 304 CG2 ILE A 21 1.053 -6.178 4.024 1.00 0.00 C ATOM 305 CD1 ILE A 21 0.517 -8.052 1.526 1.00 0.00 C ATOM 0 H ILE A 21 -0.962 -4.235 1.998 1.00 0.00 H new ATOM 0 HA ILE A 21 1.731 -3.797 3.158 1.00 0.00 H new ATOM 0 HB ILE A 21 2.197 -6.073 2.191 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.797 -6.428 2.041 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.217 -6.112 0.647 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.138 -7.260 4.123 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.835 -5.697 4.611 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.077 -5.856 4.387 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.223 -8.526 0.881 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.511 -8.187 1.099 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.481 -8.509 2.515 1.00 0.00 H new ATOM 317 N CYS A 22 2.864 -3.606 0.830 1.00 0.00 N ATOM 318 CA CYS A 22 3.433 -3.186 -0.455 1.00 0.00 C ATOM 319 C CYS A 22 3.583 -4.390 -1.401 1.00 0.00 C ATOM 320 O CYS A 22 4.214 -5.391 -1.049 1.00 0.00 O ATOM 321 CB CYS A 22 4.765 -2.460 -0.221 1.00 0.00 C ATOM 322 SG CYS A 22 5.361 -1.529 -1.662 1.00 0.00 S ATOM 0 H CYS A 22 3.562 -3.762 1.557 1.00 0.00 H new ATOM 0 HA CYS A 22 2.754 -2.485 -0.941 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.651 -1.775 0.619 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.521 -3.192 0.064 1.00 0.00 H new ATOM 327 N ARG A 23 2.977 -4.309 -2.591 1.00 0.00 N ATOM 328 CA ARG A 23 2.976 -5.375 -3.606 1.00 0.00 C ATOM 329 C ARG A 23 4.104 -5.184 -4.635 1.00 0.00 C ATOM 330 O ARG A 23 4.713 -4.114 -4.718 1.00 0.00 O ATOM 331 CB ARG A 23 1.590 -5.454 -4.282 1.00 0.00 C ATOM 332 CG ARG A 23 0.392 -5.553 -3.314 1.00 0.00 C ATOM 333 CD ARG A 23 0.505 -6.644 -2.239 1.00 0.00 C ATOM 334 NE ARG A 23 0.663 -7.987 -2.829 1.00 0.00 N ATOM 335 CZ ARG A 23 1.596 -8.895 -2.556 1.00 0.00 C ATOM 336 NH1 ARG A 23 2.570 -8.679 -1.694 1.00 0.00 N ATOM 337 NH2 ARG A 23 1.561 -10.058 -3.166 1.00 0.00 N ATOM 0 H ARG A 23 2.460 -3.480 -2.885 1.00 0.00 H new ATOM 0 HA ARG A 23 3.171 -6.325 -3.109 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.458 -4.572 -4.909 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.575 -6.320 -4.943 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.265 -4.590 -2.819 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.511 -5.733 -3.897 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.356 -6.429 -1.593 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.385 -6.627 -1.610 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.027 -8.251 -3.532 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.630 -7.786 -1.205 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.264 -9.405 -1.516 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.823 -10.258 -3.842 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.272 -10.761 -2.964 1.00 0.00 H new ATOM 351 N GLY A 24 4.375 -6.217 -5.444 1.00 0.00 N ATOM 352 CA GLY A 24 5.524 -6.277 -6.371 1.00 0.00 C ATOM 353 C GLY A 24 5.483 -5.273 -7.531 1.00 0.00 C ATOM 354 O GLY A 24 6.522 -4.987 -8.126 1.00 0.00 O ATOM 0 H GLY A 24 3.793 -7.054 -5.476 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.439 -6.112 -5.801 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.584 -7.284 -6.785 1.00 0.00 H new ATOM 358 N ASN A 25 4.312 -4.698 -7.821 1.00 0.00 N ATOM 359 CA ASN A 25 4.136 -3.592 -8.775 1.00 0.00 C ATOM 360 C ASN A 25 4.550 -2.205 -8.224 1.00 0.00 C ATOM 361 O ASN A 25 4.544 -1.225 -8.974 1.00 0.00 O ATOM 362 CB ASN A 25 2.675 -3.586 -9.271 1.00 0.00 C ATOM 363 CG ASN A 25 1.641 -3.184 -8.218 1.00 0.00 C ATOM 364 OD1 ASN A 25 1.908 -3.129 -7.024 1.00 0.00 O ATOM 365 ND2 ASN A 25 0.421 -2.896 -8.635 1.00 0.00 N ATOM 0 H ASN A 25 3.437 -4.994 -7.389 1.00 0.00 H new ATOM 0 HA ASN A 25 4.818 -3.772 -9.606 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.596 -2.903 -10.117 1.00 0.00 H new ATOM 0 HB3 ASN A 25 2.428 -4.581 -9.641 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.298 -2.628 -7.963 1.00 0.00 H new ATOM 0 HD22 ASN A 25 0.198 -2.942 -9.629 1.00 0.00 H new ATOM 372 N GLY A 26 4.895 -2.100 -6.930 1.00 0.00 N ATOM 373 CA GLY A 26 5.275 -0.847 -6.260 1.00 0.00 C ATOM 374 C GLY A 26 4.088 -0.049 -5.713 1.00 0.00 C ATOM 375 O GLY A 26 4.207 1.164 -5.549 1.00 0.00 O ATOM 0 H GLY A 26 4.918 -2.906 -6.305 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.954 -1.077 -5.439 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.826 -0.223 -6.964 1.00 0.00 H new ATOM 379 N TYR A 27 2.946 -0.697 -5.460 1.00 0.00 N ATOM 380 CA TYR A 27 1.737 -0.091 -4.879 1.00 0.00 C ATOM 381 C TYR A 27 1.141 -0.932 -3.730 1.00 0.00 C ATOM 382 O TYR A 27 1.363 -2.140 -3.628 1.00 0.00 O ATOM 383 CB TYR A 27 0.676 0.142 -5.968 1.00 0.00 C ATOM 384 CG TYR A 27 0.889 1.341 -6.868 1.00 0.00 C ATOM 385 CD1 TYR A 27 1.928 1.352 -7.816 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.015 2.439 -6.783 1.00 0.00 C ATOM 387 CE1 TYR A 27 2.118 2.469 -8.646 1.00 0.00 C ATOM 388 CE2 TYR A 27 0.171 3.544 -7.637 1.00 0.00 C ATOM 389 CZ TYR A 27 1.221 3.557 -8.585 1.00 0.00 C ATOM 390 OH TYR A 27 1.385 4.625 -9.415 1.00 0.00 O ATOM 0 H TYR A 27 2.831 -1.691 -5.660 1.00 0.00 H new ATOM 0 HA TYR A 27 2.039 0.866 -4.453 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.626 -0.750 -6.593 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.295 0.247 -5.483 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.583 0.498 -7.906 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.783 2.433 -6.055 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.952 2.495 -9.332 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.509 4.381 -7.570 1.00 0.00 H new ATOM 0 HH TYR A 27 0.681 5.284 -9.243 1.00 0.00 H new ATOM 400 N CYS A 28 0.385 -0.281 -2.845 1.00 0.00 N ATOM 401 CA CYS A 28 -0.251 -0.879 -1.665 1.00 0.00 C ATOM 402 C CYS A 28 -1.464 -1.753 -2.033 1.00 0.00 C ATOM 403 O CYS A 28 -2.261 -1.391 -2.905 1.00 0.00 O ATOM 404 CB CYS A 28 -0.657 0.253 -0.707 1.00 0.00 C ATOM 405 SG CYS A 28 0.750 1.248 -0.155 1.00 0.00 S ATOM 0 H CYS A 28 0.190 0.716 -2.932 1.00 0.00 H new ATOM 0 HA CYS A 28 0.463 -1.544 -1.180 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.380 0.900 -1.203 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.156 -0.175 0.162 1.00 0.00 H new ATOM 410 N GLY A 29 -1.619 -2.889 -1.345 1.00 0.00 N ATOM 411 CA GLY A 29 -2.744 -3.825 -1.496 1.00 0.00 C ATOM 412 C GLY A 29 -2.974 -4.702 -0.264 1.00 0.00 C ATOM 413 O GLY A 29 -2.364 -4.509 0.784 1.00 0.00 O ATOM 0 H GLY A 29 -0.944 -3.195 -0.644 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.652 -3.259 -1.705 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.561 -4.465 -2.359 1.00 0.00 H new