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+ -176:sc= 0.856 (180deg=0.843) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -149:sc= 0.617 USER MOD Single : A 25 ASN : amide:sc= 0.298 K(o=0.3,f=-3.2!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N VAL A 2 -8.001 -3.037 8.485 1.00 0.00 N ATOM 11 CA VAL A 2 -8.382 -3.305 7.082 1.00 0.00 C ATOM 12 C VAL A 2 -7.516 -2.447 6.157 1.00 0.00 C ATOM 13 O VAL A 2 -7.050 -1.382 6.560 1.00 0.00 O ATOM 14 CB VAL A 2 -9.901 -3.077 6.840 1.00 0.00 C ATOM 15 CG1 VAL A 2 -10.330 -1.608 7.008 1.00 0.00 C ATOM 16 CG2 VAL A 2 -10.362 -3.594 5.467 1.00 0.00 C ATOM 0 HA VAL A 2 -8.201 -4.356 6.858 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.394 -3.660 7.617 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.401 -1.519 6.825 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.106 -1.277 8.022 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.787 -0.987 6.296 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.430 -3.410 5.349 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.815 -3.074 4.680 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.168 -4.664 5.397 1.00 0.00 H new ATOM 26 N CYS A 3 -7.266 -2.911 4.932 1.00 0.00 N ATOM 27 CA CYS A 3 -6.580 -2.130 3.899 1.00 0.00 C ATOM 28 C CYS A 3 -7.607 -1.315 3.074 1.00 0.00 C ATOM 29 O CYS A 3 -8.482 -1.934 2.455 1.00 0.00 O ATOM 30 CB CYS A 3 -5.765 -3.091 3.015 1.00 0.00 C ATOM 31 SG CYS A 3 -4.994 -2.372 1.533 1.00 0.00 S ATOM 0 H CYS A 3 -7.535 -3.846 4.625 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.897 -1.413 4.355 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.980 -3.535 3.627 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.420 -3.903 2.699 1.00 0.00 H new ATOM 36 N PRO A 4 -7.545 0.038 3.064 1.00 0.00 N ATOM 37 CA PRO A 4 -8.428 0.882 2.253 1.00 0.00 C ATOM 38 C PRO A 4 -8.335 0.595 0.748 1.00 0.00 C ATOM 39 O PRO A 4 -7.347 0.049 0.261 1.00 0.00 O ATOM 40 CB PRO A 4 -8.036 2.332 2.564 1.00 0.00 C ATOM 41 CG PRO A 4 -7.433 2.243 3.962 1.00 0.00 C ATOM 42 CD PRO A 4 -6.739 0.885 3.938 1.00 0.00 C ATOM 0 HA PRO A 4 -9.468 0.675 2.507 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -7.318 2.718 1.841 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.900 2.996 2.541 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.730 3.054 4.153 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -8.197 2.294 4.737 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.719 0.974 3.563 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.674 0.462 4.940 1.00 0.00 H new ATOM 50 N LYS A 5 -9.352 1.024 -0.008 1.00 0.00 N ATOM 51 CA LYS A 5 -9.477 0.798 -1.462 1.00 0.00 C ATOM 52 C LYS A 5 -8.599 1.757 -2.312 1.00 0.00 C ATOM 53 O LYS A 5 -8.830 1.949 -3.511 1.00 0.00 O ATOM 54 CB LYS A 5 -10.972 0.845 -1.856 1.00 0.00 C ATOM 55 CG LYS A 5 -11.801 -0.381 -1.418 1.00 0.00 C ATOM 56 CD LYS A 5 -12.223 -0.458 0.060 1.00 0.00 C ATOM 57 CE LYS A 5 -13.115 0.726 0.464 1.00 0.00 C ATOM 58 NZ LYS A 5 -13.645 0.575 1.846 1.00 0.00 N ATOM 0 H LYS A 5 -10.134 1.552 0.380 1.00 0.00 H new ATOM 0 HA LYS A 5 -9.085 -0.194 -1.688 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -11.418 1.740 -1.423 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -11.044 0.945 -2.939 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -12.704 -0.413 -2.028 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -11.226 -1.277 -1.652 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -12.757 -1.392 0.237 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -11.334 -0.475 0.691 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -12.544 1.652 0.393 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -13.946 0.810 -0.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -14.242 1.394 2.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -14.211 -0.295 1.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -12.853 0.520 2.518 1.00 0.00 H new ATOM 72 N ILE A 6 -7.597 2.387 -1.694 1.00 0.00 N ATOM 73 CA ILE A 6 -6.662 3.347 -2.310 1.00 0.00 C ATOM 74 C ILE A 6 -5.601 2.646 -3.177 1.00 0.00 C ATOM 75 O ILE A 6 -5.175 1.526 -2.879 1.00 0.00 O ATOM 76 CB ILE A 6 -6.022 4.223 -1.197 1.00 0.00 C ATOM 77 CG1 ILE A 6 -5.196 5.426 -1.702 1.00 0.00 C ATOM 78 CG2 ILE A 6 -5.129 3.404 -0.244 1.00 0.00 C ATOM 79 CD1 ILE A 6 -6.015 6.452 -2.491 1.00 0.00 C ATOM 0 H ILE A 6 -7.402 2.238 -0.704 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.218 3.993 -2.989 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.892 4.614 -0.670 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.735 5.922 -0.848 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.386 5.059 -2.333 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.706 4.063 0.515 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.726 2.630 0.239 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.322 2.939 -0.811 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.366 7.267 -2.812 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.454 5.972 -3.366 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.809 6.848 -1.858 1.00 0.00 H new ATOM 91 N LEU A 7 -5.153 3.328 -4.235 1.00 0.00 N ATOM 92 CA LEU A 7 -3.998 2.939 -5.054 1.00 0.00 C ATOM 93 C LEU A 7 -2.834 3.885 -4.718 1.00 0.00 C ATOM 94 O LEU A 7 -2.648 4.927 -5.350 1.00 0.00 O ATOM 95 CB LEU A 7 -4.410 2.935 -6.543 1.00 0.00 C ATOM 96 CG LEU A 7 -3.319 2.432 -7.514 1.00 0.00 C ATOM 97 CD1 LEU A 7 -2.935 0.964 -7.264 1.00 0.00 C ATOM 98 CD2 LEU A 7 -3.813 2.583 -8.959 1.00 0.00 C ATOM 0 H LEU A 7 -5.595 4.190 -4.555 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.657 1.927 -4.838 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.296 2.311 -6.659 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.694 3.948 -6.830 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.430 3.038 -7.342 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.165 0.663 -7.974 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.554 0.855 -6.248 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.813 0.331 -7.392 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.044 2.228 -9.645 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.721 1.996 -9.096 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.026 3.632 -9.163 1.00 0.00 H new ATOM 110 N LYS A 8 -2.074 3.528 -3.678 1.00 0.00 N ATOM 111 CA LYS A 8 -0.951 4.313 -3.141 1.00 0.00 C ATOM 112 C LYS A 8 0.387 3.652 -3.503 1.00 0.00 C ATOM 113 O LYS A 8 0.543 2.448 -3.303 1.00 0.00 O ATOM 114 CB LYS A 8 -1.120 4.426 -1.610 1.00 0.00 C ATOM 115 CG LYS A 8 -0.189 5.507 -1.038 1.00 0.00 C ATOM 116 CD LYS A 8 -0.224 5.557 0.492 1.00 0.00 C ATOM 117 CE LYS A 8 0.661 6.717 0.976 1.00 0.00 C ATOM 118 NZ LYS A 8 0.771 6.752 2.457 1.00 0.00 N ATOM 0 H LYS A 8 -2.226 2.658 -3.168 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.950 5.311 -3.579 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.156 4.667 -1.370 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.900 3.466 -1.143 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.832 5.316 -1.369 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.477 6.479 -1.437 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.248 5.694 0.841 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.131 4.614 0.908 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.656 6.620 0.541 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.248 7.661 0.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.320 7.587 2.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.180 6.802 2.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.251 5.891 2.790 1.00 0.00 H new ATOM 132 N LYS A 9 1.362 4.403 -4.025 1.00 0.00 N ATOM 133 CA LYS A 9 2.703 3.866 -4.318 1.00 0.00 C ATOM 134 C LYS A 9 3.480 3.572 -3.017 1.00 0.00 C ATOM 135 O LYS A 9 3.173 4.116 -1.952 1.00 0.00 O ATOM 136 CB LYS A 9 3.466 4.853 -5.218 1.00 0.00 C ATOM 137 CG LYS A 9 4.595 4.216 -6.044 1.00 0.00 C ATOM 138 CD LYS A 9 5.235 5.257 -6.976 1.00 0.00 C ATOM 139 CE LYS A 9 6.447 4.703 -7.742 1.00 0.00 C ATOM 140 NZ LYS A 9 6.069 3.700 -8.774 1.00 0.00 N ATOM 0 H LYS A 9 1.250 5.390 -4.256 1.00 0.00 H new ATOM 0 HA LYS A 9 2.599 2.919 -4.848 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.758 5.328 -5.898 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.888 5.642 -4.595 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.352 3.802 -5.378 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.200 3.387 -6.632 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.489 5.607 -7.689 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.546 6.122 -6.389 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.976 5.527 -8.220 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.140 4.246 -7.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 6.925 3.361 -9.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.588 2.898 -8.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.430 4.139 -9.467 1.00 0.00 H new ATOM 154 N CYS A 10 4.513 2.739 -3.109 1.00 0.00 N ATOM 155 CA CYS A 10 5.301 2.275 -1.953 1.00 0.00 C ATOM 156 C CYS A 10 6.694 1.727 -2.300 1.00 0.00 C ATOM 157 O CYS A 10 6.920 1.161 -3.373 1.00 0.00 O ATOM 158 CB CYS A 10 4.486 1.234 -1.161 1.00 0.00 C ATOM 159 SG CYS A 10 3.954 -0.228 -2.096 1.00 0.00 S ATOM 0 H CYS A 10 4.837 2.358 -3.998 1.00 0.00 H new ATOM 0 HA CYS A 10 5.494 3.157 -1.343 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.083 0.902 -0.312 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.601 1.725 -0.756 1.00 0.00 H new ATOM 164 N ARG A 11 7.614 1.876 -1.341 1.00 0.00 N ATOM 165 CA ARG A 11 8.954 1.264 -1.312 1.00 0.00 C ATOM 166 C ARG A 11 8.921 -0.065 -0.536 1.00 0.00 C ATOM 167 O ARG A 11 9.613 -1.020 -0.897 1.00 0.00 O ATOM 168 CB ARG A 11 9.929 2.227 -0.609 1.00 0.00 C ATOM 169 CG ARG A 11 10.037 3.605 -1.290 1.00 0.00 C ATOM 170 CD ARG A 11 10.727 4.628 -0.381 1.00 0.00 C ATOM 171 NE ARG A 11 9.881 4.986 0.775 1.00 0.00 N ATOM 172 CZ ARG A 11 10.222 5.795 1.771 1.00 0.00 C ATOM 173 NH1 ARG A 11 11.411 6.358 1.842 1.00 0.00 N ATOM 174 NH2 ARG A 11 9.352 6.051 2.720 1.00 0.00 N ATOM 0 H ARG A 11 7.439 2.456 -0.520 1.00 0.00 H new ATOM 0 HA ARG A 11 9.278 1.071 -2.335 1.00 0.00 H new ATOM 0 HB2 ARG A 11 9.608 2.366 0.423 1.00 0.00 H new ATOM 0 HB3 ARG A 11 10.918 1.769 -0.576 1.00 0.00 H new ATOM 0 HG2 ARG A 11 10.595 3.509 -2.221 1.00 0.00 H new ATOM 0 HG3 ARG A 11 9.041 3.962 -1.551 1.00 0.00 H new ATOM 0 HD2 ARG A 11 11.674 4.221 -0.027 1.00 0.00 H new ATOM 0 HD3 ARG A 11 10.960 5.526 -0.954 1.00 0.00 H new ATOM 0 HE ARG A 11 8.949 4.574 0.812 1.00 0.00 H new ATOM 0 HH11 ARG A 11 12.105 6.178 1.116 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.638 6.974 2.622 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.424 5.630 2.688 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.604 6.671 3.489 1.00 0.00 H new ATOM 188 N ARG A 12 8.093 -0.107 0.520 1.00 0.00 N ATOM 189 CA ARG A 12 7.840 -1.227 1.438 1.00 0.00 C ATOM 190 C ARG A 12 6.566 -0.964 2.258 1.00 0.00 C ATOM 191 O ARG A 12 5.928 0.078 2.098 1.00 0.00 O ATOM 192 CB ARG A 12 9.081 -1.494 2.325 1.00 0.00 C ATOM 193 CG ARG A 12 9.354 -0.381 3.351 1.00 0.00 C ATOM 194 CD ARG A 12 10.600 -0.686 4.190 1.00 0.00 C ATOM 195 NE ARG A 12 10.665 0.208 5.360 1.00 0.00 N ATOM 196 CZ ARG A 12 11.738 0.789 5.885 1.00 0.00 C ATOM 197 NH1 ARG A 12 12.946 0.631 5.385 1.00 0.00 N ATOM 198 NH2 ARG A 12 11.597 1.550 6.950 1.00 0.00 N ATOM 0 H ARG A 12 7.538 0.710 0.774 1.00 0.00 H new ATOM 0 HA ARG A 12 7.667 -2.136 0.862 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.944 -2.438 2.853 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.956 -1.610 1.686 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.486 0.569 2.833 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.491 -0.269 4.007 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.579 -1.725 4.519 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.495 -0.563 3.581 1.00 0.00 H new ATOM 0 HE ARG A 12 9.778 0.405 5.823 1.00 0.00 H new ATOM 0 HH11 ARG A 12 13.085 0.044 4.563 1.00 0.00 H new ATOM 0 HH12 ARG A 12 13.743 1.096 5.820 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.673 1.687 7.360 1.00 0.00 H new ATOM 0 HH22 ARG A 12 12.411 2.003 7.365 1.00 0.00 H new ATOM 212 N ASP A 13 6.196 -1.888 3.145 1.00 0.00 N ATOM 213 CA ASP A 13 4.923 -1.862 3.892 1.00 0.00 C ATOM 214 C ASP A 13 4.745 -0.605 4.767 1.00 0.00 C ATOM 215 O ASP A 13 3.619 -0.186 5.022 1.00 0.00 O ATOM 216 CB ASP A 13 4.814 -3.112 4.780 1.00 0.00 C ATOM 217 CG ASP A 13 5.020 -4.432 4.025 1.00 0.00 C ATOM 218 OD1 ASP A 13 4.440 -4.586 2.927 1.00 0.00 O ATOM 219 OD2 ASP A 13 5.767 -5.302 4.532 1.00 0.00 O ATOM 0 H ASP A 13 6.778 -2.693 3.374 1.00 0.00 H new ATOM 0 HA ASP A 13 4.131 -1.844 3.143 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.552 -3.043 5.579 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.832 -3.125 5.253 1.00 0.00 H new ATOM 224 N SER A 14 5.848 0.018 5.195 1.00 0.00 N ATOM 225 CA SER A 14 5.873 1.257 5.990 1.00 0.00 C ATOM 226 C SER A 14 5.195 2.462 5.304 1.00 0.00 C ATOM 227 O SER A 14 4.771 3.397 5.988 1.00 0.00 O ATOM 228 CB SER A 14 7.333 1.638 6.297 1.00 0.00 C ATOM 229 OG SER A 14 8.100 0.545 6.792 1.00 0.00 O ATOM 0 H SER A 14 6.783 -0.337 4.992 1.00 0.00 H new ATOM 0 HA SER A 14 5.306 1.042 6.895 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.801 2.022 5.391 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.346 2.445 7.029 1.00 0.00 H new ATOM 0 HG SER A 14 8.789 0.879 7.404 1.00 0.00 H new ATOM 235 N ASP A 15 5.075 2.459 3.969 1.00 0.00 N ATOM 236 CA ASP A 15 4.381 3.508 3.205 1.00 0.00 C ATOM 237 C ASP A 15 2.857 3.283 3.119 1.00 0.00 C ATOM 238 O ASP A 15 2.113 4.209 2.793 1.00 0.00 O ATOM 239 CB ASP A 15 4.971 3.580 1.784 1.00 0.00 C ATOM 240 CG ASP A 15 6.419 4.091 1.738 1.00 0.00 C ATOM 241 OD1 ASP A 15 6.738 5.096 2.414 1.00 0.00 O ATOM 242 OD2 ASP A 15 7.231 3.518 0.973 1.00 0.00 O ATOM 0 H ASP A 15 5.461 1.720 3.382 1.00 0.00 H new ATOM 0 HA ASP A 15 4.535 4.447 3.736 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.931 2.588 1.334 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.346 4.232 1.174 1.00 0.00 H new ATOM 247 N CYS A 16 2.379 2.066 3.397 1.00 0.00 N ATOM 248 CA CYS A 16 0.995 1.644 3.153 1.00 0.00 C ATOM 249 C CYS A 16 0.046 1.873 4.352 1.00 0.00 C ATOM 250 O CYS A 16 0.437 1.623 5.500 1.00 0.00 O ATOM 251 CB CYS A 16 1.013 0.188 2.671 1.00 0.00 C ATOM 252 SG CYS A 16 1.866 -0.056 1.093 1.00 0.00 S ATOM 0 H CYS A 16 2.955 1.331 3.807 1.00 0.00 H new ATOM 0 HA CYS A 16 0.572 2.280 2.376 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.493 -0.429 3.431 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.014 -0.165 2.575 1.00 0.00 H new ATOM 257 N PRO A 17 -1.194 2.357 4.102 1.00 0.00 N ATOM 258 CA PRO A 17 -2.103 2.819 5.148 1.00 0.00 C ATOM 259 C PRO A 17 -2.952 1.682 5.730 1.00 0.00 C ATOM 260 O PRO A 17 -3.255 0.701 5.049 1.00 0.00 O ATOM 261 CB PRO A 17 -2.961 3.874 4.449 1.00 0.00 C ATOM 262 CG PRO A 17 -3.132 3.308 3.043 1.00 0.00 C ATOM 263 CD PRO A 17 -1.759 2.686 2.790 1.00 0.00 C ATOM 0 HA PRO A 17 -1.568 3.218 6.010 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -3.920 4.008 4.949 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.470 4.847 4.434 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.932 2.569 2.994 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.370 4.084 2.316 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.848 1.792 2.172 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.113 3.381 2.254 1.00 0.00 H new ATOM 271 N GLY A 18 -3.354 1.813 7.000 1.00 0.00 N ATOM 272 CA GLY A 18 -4.172 0.808 7.690 1.00 0.00 C ATOM 273 C GLY A 18 -3.447 -0.538 7.782 1.00 0.00 C ATOM 274 O GLY A 18 -2.319 -0.609 8.275 1.00 0.00 O ATOM 0 H GLY A 18 -3.121 2.620 7.579 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.415 1.161 8.692 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.116 0.679 7.160 1.00 0.00 H new ATOM 278 N ALA A 19 -4.094 -1.601 7.293 1.00 0.00 N ATOM 279 CA ALA A 19 -3.519 -2.948 7.181 1.00 0.00 C ATOM 280 C ALA A 19 -2.943 -3.269 5.779 1.00 0.00 C ATOM 281 O ALA A 19 -2.611 -4.425 5.507 1.00 0.00 O ATOM 282 CB ALA A 19 -4.585 -3.966 7.617 1.00 0.00 C ATOM 0 H ALA A 19 -5.055 -1.549 6.956 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.654 -3.006 7.842 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.178 -4.974 7.541 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.876 -3.769 8.649 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.458 -3.878 6.971 1.00 0.00 H new ATOM 288 N CYS A 20 -2.834 -2.285 4.873 1.00 0.00 N ATOM 289 CA CYS A 20 -2.225 -2.488 3.549 1.00 0.00 C ATOM 290 C CYS A 20 -0.741 -2.894 3.645 1.00 0.00 C ATOM 291 O CYS A 20 -0.002 -2.422 4.511 1.00 0.00 O ATOM 292 CB CYS A 20 -2.360 -1.231 2.678 1.00 0.00 C ATOM 293 SG CYS A 20 -4.027 -0.709 2.193 1.00 0.00 S ATOM 0 H CYS A 20 -3.163 -1.333 5.035 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.770 -3.308 3.082 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.892 -0.403 3.211 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.782 -1.391 1.768 1.00 0.00 H new ATOM 298 N ILE A 21 -0.296 -3.720 2.697 1.00 0.00 N ATOM 299 CA ILE A 21 1.102 -4.135 2.483 1.00 0.00 C ATOM 300 C ILE A 21 1.545 -3.758 1.064 1.00 0.00 C ATOM 301 O ILE A 21 0.718 -3.639 0.160 1.00 0.00 O ATOM 302 CB ILE A 21 1.271 -5.653 2.747 1.00 0.00 C ATOM 303 CG1 ILE A 21 0.274 -6.522 1.942 1.00 0.00 C ATOM 304 CG2 ILE A 21 1.163 -5.926 4.259 1.00 0.00 C ATOM 305 CD1 ILE A 21 0.617 -8.015 1.946 1.00 0.00 C ATOM 0 H ILE A 21 -0.930 -4.143 2.019 1.00 0.00 H new ATOM 0 HA ILE A 21 1.742 -3.610 3.192 1.00 0.00 H new ATOM 0 HB ILE A 21 2.262 -5.943 2.396 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.726 -6.387 2.353 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.246 -6.167 0.912 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.282 -6.993 4.445 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.944 -5.377 4.785 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.187 -5.601 4.619 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.125 -8.560 1.363 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.604 -8.163 1.507 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.616 -8.386 2.971 1.00 0.00 H new ATOM 317 N CYS A 22 2.842 -3.567 0.844 1.00 0.00 N ATOM 318 CA CYS A 22 3.385 -3.214 -0.470 1.00 0.00 C ATOM 319 C CYS A 22 3.467 -4.457 -1.371 1.00 0.00 C ATOM 320 O CYS A 22 3.959 -5.509 -0.947 1.00 0.00 O ATOM 321 CB CYS A 22 4.745 -2.528 -0.285 1.00 0.00 C ATOM 322 SG CYS A 22 5.365 -1.659 -1.752 1.00 0.00 S ATOM 0 H CYS A 22 3.551 -3.652 1.572 1.00 0.00 H new ATOM 0 HA CYS A 22 2.721 -2.511 -0.973 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.668 -1.816 0.536 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.477 -3.279 0.012 1.00 0.00 H new ATOM 327 N ARG A 23 2.943 -4.365 -2.598 1.00 0.00 N ATOM 328 CA ARG A 23 2.901 -5.467 -3.576 1.00 0.00 C ATOM 329 C ARG A 23 3.972 -5.303 -4.671 1.00 0.00 C ATOM 330 O ARG A 23 4.605 -4.251 -4.786 1.00 0.00 O ATOM 331 CB ARG A 23 1.483 -5.597 -4.172 1.00 0.00 C ATOM 332 CG ARG A 23 0.328 -5.622 -3.148 1.00 0.00 C ATOM 333 CD ARG A 23 0.512 -6.546 -1.934 1.00 0.00 C ATOM 334 NE ARG A 23 0.760 -7.949 -2.320 1.00 0.00 N ATOM 335 CZ ARG A 23 1.763 -8.733 -1.933 1.00 0.00 C ATOM 336 NH1 ARG A 23 2.776 -8.303 -1.206 1.00 0.00 N ATOM 337 NH2 ARG A 23 1.760 -9.999 -2.290 1.00 0.00 N ATOM 0 H ARG A 23 2.526 -3.504 -2.951 1.00 0.00 H new ATOM 0 HA ARG A 23 3.136 -6.395 -3.054 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.319 -4.765 -4.857 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.440 -6.511 -4.764 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.172 -4.606 -2.784 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.583 -5.918 -3.668 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.346 -6.186 -1.331 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.378 -6.498 -1.307 1.00 0.00 H new ATOM 0 HE ARG A 23 0.083 -8.367 -2.958 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.816 -7.327 -0.914 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.520 -8.947 -0.936 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.996 -10.367 -2.856 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.522 -10.612 -2.001 1.00 0.00 H new ATOM 351 N GLY A 24 4.172 -6.341 -5.493 1.00 0.00 N ATOM 352 CA GLY A 24 5.268 -6.434 -6.478 1.00 0.00 C ATOM 353 C GLY A 24 5.198 -5.428 -7.633 1.00 0.00 C ATOM 354 O GLY A 24 6.214 -5.164 -8.277 1.00 0.00 O ATOM 0 H GLY A 24 3.565 -7.161 -5.495 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.216 -6.298 -5.957 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.275 -7.441 -6.895 1.00 0.00 H new ATOM 358 N ASN A 25 4.029 -4.824 -7.868 1.00 0.00 N ATOM 359 CA ASN A 25 3.836 -3.706 -8.805 1.00 0.00 C ATOM 360 C ASN A 25 4.315 -2.335 -8.263 1.00 0.00 C ATOM 361 O ASN A 25 4.304 -1.348 -9.004 1.00 0.00 O ATOM 362 CB ASN A 25 2.353 -3.658 -9.228 1.00 0.00 C ATOM 363 CG ASN A 25 1.378 -3.261 -8.118 1.00 0.00 C ATOM 364 OD1 ASN A 25 1.713 -3.198 -6.942 1.00 0.00 O ATOM 365 ND2 ASN A 25 0.133 -2.987 -8.464 1.00 0.00 N ATOM 0 H ASN A 25 3.167 -5.104 -7.401 1.00 0.00 H new ATOM 0 HA ASN A 25 4.470 -3.895 -9.671 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.248 -2.953 -10.053 1.00 0.00 H new ATOM 0 HB3 ASN A 25 2.067 -4.638 -9.609 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.548 -2.723 -7.752 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.147 -3.039 -9.443 1.00 0.00 H new ATOM 372 N GLY A 26 4.719 -2.254 -6.986 1.00 0.00 N ATOM 373 CA GLY A 26 5.165 -1.023 -6.314 1.00 0.00 C ATOM 374 C GLY A 26 4.035 -0.216 -5.667 1.00 0.00 C ATOM 375 O GLY A 26 4.239 0.959 -5.365 1.00 0.00 O ATOM 0 H GLY A 26 4.745 -3.069 -6.373 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.894 -1.285 -5.547 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.678 -0.392 -7.040 1.00 0.00 H new ATOM 379 N TYR A 27 2.852 -0.810 -5.476 1.00 0.00 N ATOM 380 CA TYR A 27 1.679 -0.177 -4.854 1.00 0.00 C ATOM 381 C TYR A 27 1.083 -1.009 -3.701 1.00 0.00 C ATOM 382 O TYR A 27 1.276 -2.220 -3.604 1.00 0.00 O ATOM 383 CB TYR A 27 0.612 0.131 -5.921 1.00 0.00 C ATOM 384 CG TYR A 27 0.904 1.360 -6.759 1.00 0.00 C ATOM 385 CD1 TYR A 27 1.917 1.340 -7.737 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.175 2.542 -6.537 1.00 0.00 C ATOM 387 CE1 TYR A 27 2.237 2.509 -8.448 1.00 0.00 C ATOM 388 CE2 TYR A 27 0.480 3.715 -7.253 1.00 0.00 C ATOM 389 CZ TYR A 27 1.522 3.704 -8.208 1.00 0.00 C ATOM 390 OH TYR A 27 1.846 4.836 -8.890 1.00 0.00 O ATOM 0 H TYR A 27 2.677 -1.774 -5.758 1.00 0.00 H new ATOM 0 HA TYR A 27 2.021 0.757 -4.408 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.517 -0.731 -6.582 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.351 0.263 -5.428 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.450 0.423 -7.941 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.625 2.550 -5.812 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.031 2.494 -9.180 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.080 4.621 -7.073 1.00 0.00 H new ATOM 0 HH TYR A 27 1.258 5.567 -8.608 1.00 0.00 H new ATOM 400 N CYS A 28 0.365 -0.334 -2.803 1.00 0.00 N ATOM 401 CA CYS A 28 -0.262 -0.903 -1.606 1.00 0.00 C ATOM 402 C CYS A 28 -1.508 -1.745 -1.938 1.00 0.00 C ATOM 403 O CYS A 28 -2.351 -1.333 -2.740 1.00 0.00 O ATOM 404 CB CYS A 28 -0.605 0.255 -0.655 1.00 0.00 C ATOM 405 SG CYS A 28 0.854 1.205 -0.149 1.00 0.00 S ATOM 0 H CYS A 28 0.196 0.668 -2.892 1.00 0.00 H new ATOM 0 HA CYS A 28 0.437 -1.590 -1.128 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.316 0.922 -1.143 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.099 -0.143 0.231 1.00 0.00 H new ATOM 410 N GLY A 29 -1.629 -2.913 -1.300 1.00 0.00 N ATOM 411 CA GLY A 29 -2.769 -3.833 -1.420 1.00 0.00 C ATOM 412 C GLY A 29 -2.950 -4.740 -0.202 1.00 0.00 C ATOM 413 O GLY A 29 -2.319 -4.553 0.837 1.00 0.00 O ATOM 0 H GLY A 29 -0.911 -3.258 -0.663 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.680 -3.253 -1.570 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.635 -4.452 -2.307 1.00 0.00 H new