USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 210 hydrogens (2 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 1 GLY N :NH3+ -120:sc= 0.0766 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 171:sc= 0.974 (180deg=0.905) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -31:sc= 0.0682 USER MOD Single : A 25 ASN : amide:sc= 0.285 K(o=0.29,f=-2.9!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.358 -3.268 12.240 1.00 0.00 N ATOM 2 CA GLY A 1 -7.839 -2.536 11.061 1.00 0.00 C ATOM 3 C GLY A 1 -8.340 -3.120 9.742 1.00 0.00 C ATOM 4 O GLY A 1 -9.011 -4.154 9.728 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.906 -2.618 12.839 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.970 -4.047 11.923 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.562 -3.654 12.787 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.137 -1.490 11.127 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.749 -2.559 11.074 1.00 0.00 H new ATOM 10 N VAL A 2 -8.010 -2.470 8.619 1.00 0.00 N ATOM 11 CA VAL A 2 -8.413 -2.853 7.249 1.00 0.00 C ATOM 12 C VAL A 2 -7.523 -2.126 6.238 1.00 0.00 C ATOM 13 O VAL A 2 -7.021 -1.039 6.524 1.00 0.00 O ATOM 14 CB VAL A 2 -9.924 -2.592 6.993 1.00 0.00 C ATOM 15 CG1 VAL A 2 -10.299 -1.099 7.044 1.00 0.00 C ATOM 16 CG2 VAL A 2 -10.410 -3.198 5.666 1.00 0.00 C ATOM 0 H VAL A 2 -7.433 -1.629 8.634 1.00 0.00 H new ATOM 0 HA VAL A 2 -8.273 -3.927 7.128 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.433 -3.095 7.815 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.367 -0.985 6.857 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.058 -0.697 8.028 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.738 -0.557 6.283 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.471 -2.987 5.537 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.850 -2.761 4.840 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.254 -4.277 5.680 1.00 0.00 H new ATOM 26 N CYS A 3 -7.293 -2.728 5.071 1.00 0.00 N ATOM 27 CA CYS A 3 -6.570 -2.087 3.968 1.00 0.00 C ATOM 28 C CYS A 3 -7.563 -1.387 3.009 1.00 0.00 C ATOM 29 O CYS A 3 -8.382 -2.089 2.398 1.00 0.00 O ATOM 30 CB CYS A 3 -5.733 -3.151 3.234 1.00 0.00 C ATOM 31 SG CYS A 3 -4.910 -2.597 1.711 1.00 0.00 S ATOM 0 H CYS A 3 -7.603 -3.677 4.862 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.900 -1.321 4.358 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.973 -3.525 3.920 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.382 -3.991 2.989 1.00 0.00 H new ATOM 36 N PRO A 4 -7.529 -0.043 2.861 1.00 0.00 N ATOM 37 CA PRO A 4 -8.384 0.669 1.912 1.00 0.00 C ATOM 38 C PRO A 4 -7.962 0.376 0.465 1.00 0.00 C ATOM 39 O PRO A 4 -6.781 0.216 0.164 1.00 0.00 O ATOM 40 CB PRO A 4 -8.262 2.154 2.267 1.00 0.00 C ATOM 41 CG PRO A 4 -6.875 2.251 2.897 1.00 0.00 C ATOM 42 CD PRO A 4 -6.740 0.917 3.629 1.00 0.00 C ATOM 0 HA PRO A 4 -9.423 0.346 1.980 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.348 2.787 1.384 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.042 2.467 2.961 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.097 2.380 2.144 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.800 3.097 3.581 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.697 0.607 3.687 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -7.107 0.994 4.652 1.00 0.00 H new ATOM 50 N LYS A 5 -8.941 0.328 -0.444 1.00 0.00 N ATOM 51 CA LYS A 5 -8.772 -0.115 -1.844 1.00 0.00 C ATOM 52 C LYS A 5 -8.192 0.967 -2.788 1.00 0.00 C ATOM 53 O LYS A 5 -8.316 0.876 -4.015 1.00 0.00 O ATOM 54 CB LYS A 5 -10.119 -0.681 -2.344 1.00 0.00 C ATOM 55 CG LYS A 5 -10.577 -1.913 -1.545 1.00 0.00 C ATOM 56 CD LYS A 5 -11.867 -2.500 -2.132 1.00 0.00 C ATOM 57 CE LYS A 5 -12.299 -3.730 -1.322 1.00 0.00 C ATOM 58 NZ LYS A 5 -13.545 -4.335 -1.863 1.00 0.00 N ATOM 0 H LYS A 5 -9.899 0.602 -0.228 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.014 -0.898 -1.861 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -10.882 0.095 -2.277 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -10.028 -0.949 -3.397 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -9.792 -2.669 -1.554 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -10.740 -1.636 -0.504 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -12.657 -1.749 -2.118 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -11.709 -2.778 -3.174 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -11.500 -4.472 -1.332 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -12.455 -3.444 -0.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -13.806 -5.163 -1.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -14.314 -3.635 -1.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -13.388 -4.631 -2.848 1.00 0.00 H new ATOM 72 N ILE A 6 -7.572 2.008 -2.227 1.00 0.00 N ATOM 73 CA ILE A 6 -6.945 3.129 -2.955 1.00 0.00 C ATOM 74 C ILE A 6 -5.603 2.728 -3.600 1.00 0.00 C ATOM 75 O ILE A 6 -4.908 1.830 -3.114 1.00 0.00 O ATOM 76 CB ILE A 6 -6.783 4.363 -2.029 1.00 0.00 C ATOM 77 CG1 ILE A 6 -5.930 4.059 -0.773 1.00 0.00 C ATOM 78 CG2 ILE A 6 -8.174 4.908 -1.651 1.00 0.00 C ATOM 79 CD1 ILE A 6 -5.562 5.307 0.042 1.00 0.00 C ATOM 0 H ILE A 6 -7.486 2.103 -1.215 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.614 3.401 -3.772 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.236 5.128 -2.580 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.476 3.366 -0.133 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.014 3.554 -1.080 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.061 5.775 -1.000 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.708 5.200 -2.555 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.738 4.135 -1.130 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.965 5.015 0.906 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.987 5.992 -0.581 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.472 5.802 0.381 1.00 0.00 H new ATOM 91 N LEU A 7 -5.225 3.415 -4.685 1.00 0.00 N ATOM 92 CA LEU A 7 -3.945 3.227 -5.378 1.00 0.00 C ATOM 93 C LEU A 7 -2.873 4.126 -4.735 1.00 0.00 C ATOM 94 O LEU A 7 -2.650 5.264 -5.153 1.00 0.00 O ATOM 95 CB LEU A 7 -4.162 3.469 -6.888 1.00 0.00 C ATOM 96 CG LEU A 7 -2.947 3.129 -7.777 1.00 0.00 C ATOM 97 CD1 LEU A 7 -2.603 1.631 -7.758 1.00 0.00 C ATOM 98 CD2 LEU A 7 -3.233 3.559 -9.223 1.00 0.00 C ATOM 0 H LEU A 7 -5.812 4.131 -5.114 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.574 2.207 -5.275 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.014 2.875 -7.218 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.425 4.516 -7.040 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.091 3.670 -7.374 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.741 1.447 -8.400 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.368 1.324 -6.739 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.455 1.057 -8.122 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.375 3.319 -9.851 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.112 3.031 -9.593 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.416 4.633 -9.254 1.00 0.00 H new ATOM 110 N LYS A 8 -2.229 3.611 -3.683 1.00 0.00 N ATOM 111 CA LYS A 8 -1.232 4.310 -2.856 1.00 0.00 C ATOM 112 C LYS A 8 0.163 3.720 -3.127 1.00 0.00 C ATOM 113 O LYS A 8 0.359 2.516 -2.964 1.00 0.00 O ATOM 114 CB LYS A 8 -1.676 4.168 -1.379 1.00 0.00 C ATOM 115 CG LYS A 8 -1.220 5.293 -0.437 1.00 0.00 C ATOM 116 CD LYS A 8 0.283 5.307 -0.131 1.00 0.00 C ATOM 117 CE LYS A 8 0.586 6.420 0.883 1.00 0.00 C ATOM 118 NZ LYS A 8 2.024 6.446 1.256 1.00 0.00 N ATOM 0 H LYS A 8 -2.393 2.655 -3.368 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.168 5.371 -3.097 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.764 4.113 -1.349 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.298 3.221 -0.994 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.495 6.251 -0.878 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.767 5.205 0.502 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.593 4.341 0.269 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.851 5.470 -1.047 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.302 7.384 0.461 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.019 6.272 1.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.221 7.298 1.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.253 5.600 1.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.606 6.459 0.394 1.00 0.00 H new ATOM 132 N LYS A 9 1.127 4.523 -3.590 1.00 0.00 N ATOM 133 CA LYS A 9 2.467 4.028 -3.963 1.00 0.00 C ATOM 134 C LYS A 9 3.315 3.653 -2.732 1.00 0.00 C ATOM 135 O LYS A 9 3.076 4.129 -1.620 1.00 0.00 O ATOM 136 CB LYS A 9 3.178 5.081 -4.833 1.00 0.00 C ATOM 137 CG LYS A 9 4.232 4.492 -5.784 1.00 0.00 C ATOM 138 CD LYS A 9 4.822 5.578 -6.692 1.00 0.00 C ATOM 139 CE LYS A 9 5.846 4.958 -7.653 1.00 0.00 C ATOM 140 NZ LYS A 9 6.448 5.981 -8.549 1.00 0.00 N ATOM 0 H LYS A 9 1.007 5.528 -3.718 1.00 0.00 H new ATOM 0 HA LYS A 9 2.344 3.110 -4.538 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.432 5.617 -5.420 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.658 5.812 -4.182 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.029 4.025 -5.205 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.780 3.709 -6.394 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.026 6.062 -7.258 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.299 6.350 -6.088 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.633 4.468 -7.080 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.362 4.188 -8.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.135 5.526 -9.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.700 6.431 -9.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.931 6.702 -7.977 1.00 0.00 H new ATOM 154 N CYS A 10 4.334 2.822 -2.944 1.00 0.00 N ATOM 155 CA CYS A 10 5.205 2.279 -1.885 1.00 0.00 C ATOM 156 C CYS A 10 6.543 1.700 -2.379 1.00 0.00 C ATOM 157 O CYS A 10 6.682 1.274 -3.528 1.00 0.00 O ATOM 158 CB CYS A 10 4.428 1.214 -1.085 1.00 0.00 C ATOM 159 SG CYS A 10 3.867 -0.224 -2.038 1.00 0.00 S ATOM 0 H CYS A 10 4.589 2.496 -3.876 1.00 0.00 H new ATOM 0 HA CYS A 10 5.478 3.125 -1.255 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.061 0.863 -0.270 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.558 1.689 -0.631 1.00 0.00 H new ATOM 164 N ARG A 11 7.518 1.670 -1.462 1.00 0.00 N ATOM 165 CA ARG A 11 8.805 0.965 -1.574 1.00 0.00 C ATOM 166 C ARG A 11 8.781 -0.304 -0.699 1.00 0.00 C ATOM 167 O ARG A 11 9.406 -1.309 -1.047 1.00 0.00 O ATOM 168 CB ARG A 11 9.973 1.860 -1.109 1.00 0.00 C ATOM 169 CG ARG A 11 10.251 3.122 -1.951 1.00 0.00 C ATOM 170 CD ARG A 11 9.269 4.292 -1.771 1.00 0.00 C ATOM 171 NE ARG A 11 9.102 4.670 -0.354 1.00 0.00 N ATOM 172 CZ ARG A 11 9.796 5.566 0.336 1.00 0.00 C ATOM 173 NH1 ARG A 11 10.797 6.244 -0.187 1.00 0.00 N ATOM 174 NH2 ARG A 11 9.476 5.784 1.591 1.00 0.00 N ATOM 0 H ARG A 11 7.427 2.163 -0.574 1.00 0.00 H new ATOM 0 HA ARG A 11 8.953 0.704 -2.622 1.00 0.00 H new ATOM 0 HB2 ARG A 11 9.777 2.171 -0.083 1.00 0.00 H new ATOM 0 HB3 ARG A 11 10.880 1.255 -1.091 1.00 0.00 H new ATOM 0 HG2 ARG A 11 11.254 3.477 -1.714 1.00 0.00 H new ATOM 0 HG3 ARG A 11 10.255 2.837 -3.003 1.00 0.00 H new ATOM 0 HD2 ARG A 11 9.627 5.154 -2.335 1.00 0.00 H new ATOM 0 HD3 ARG A 11 8.300 4.018 -2.188 1.00 0.00 H new ATOM 0 HE ARG A 11 8.364 4.184 0.156 1.00 0.00 H new ATOM 0 HH11 ARG A 11 11.065 6.089 -1.159 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.304 6.924 0.380 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.706 5.269 2.018 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.997 6.469 2.139 1.00 0.00 H new ATOM 188 N ARG A 12 8.044 -0.250 0.423 1.00 0.00 N ATOM 189 CA ARG A 12 7.858 -1.317 1.420 1.00 0.00 C ATOM 190 C ARG A 12 6.615 -1.064 2.288 1.00 0.00 C ATOM 191 O ARG A 12 5.970 -0.024 2.173 1.00 0.00 O ATOM 192 CB ARG A 12 9.143 -1.497 2.260 1.00 0.00 C ATOM 193 CG ARG A 12 9.516 -0.258 3.098 1.00 0.00 C ATOM 194 CD ARG A 12 10.837 -0.432 3.862 1.00 0.00 C ATOM 195 NE ARG A 12 10.747 -1.479 4.901 1.00 0.00 N ATOM 196 CZ ARG A 12 11.256 -2.708 4.861 1.00 0.00 C ATOM 197 NH1 ARG A 12 11.928 -3.162 3.822 1.00 0.00 N ATOM 198 NH2 ARG A 12 11.087 -3.514 5.887 1.00 0.00 N ATOM 0 H ARG A 12 7.529 0.594 0.674 1.00 0.00 H new ATOM 0 HA ARG A 12 7.677 -2.256 0.897 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.014 -2.350 2.927 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.971 -1.736 1.593 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.592 0.609 2.442 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.715 -0.051 3.808 1.00 0.00 H new ATOM 0 HD2 ARG A 12 11.630 -0.687 3.159 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.114 0.515 4.326 1.00 0.00 H new ATOM 0 HE ARG A 12 10.235 -1.231 5.748 1.00 0.00 H new ATOM 0 HH11 ARG A 12 12.074 -2.564 3.008 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.302 -4.111 3.832 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.569 -3.196 6.706 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.474 -4.457 5.864 1.00 0.00 H new ATOM 212 N ASP A 13 6.274 -2.016 3.158 1.00 0.00 N ATOM 213 CA ASP A 13 5.005 -2.044 3.910 1.00 0.00 C ATOM 214 C ASP A 13 4.801 -0.832 4.835 1.00 0.00 C ATOM 215 O ASP A 13 3.666 -0.440 5.102 1.00 0.00 O ATOM 216 CB ASP A 13 4.928 -3.333 4.746 1.00 0.00 C ATOM 217 CG ASP A 13 5.147 -4.612 3.927 1.00 0.00 C ATOM 218 OD1 ASP A 13 4.511 -4.750 2.859 1.00 0.00 O ATOM 219 OD2 ASP A 13 5.963 -5.465 4.353 1.00 0.00 O ATOM 0 H ASP A 13 6.881 -2.809 3.368 1.00 0.00 H new ATOM 0 HA ASP A 13 4.210 -2.008 3.165 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.675 -3.287 5.538 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.953 -3.384 5.230 1.00 0.00 H new ATOM 224 N SER A 14 5.890 -0.209 5.297 1.00 0.00 N ATOM 225 CA SER A 14 5.854 0.991 6.152 1.00 0.00 C ATOM 226 C SER A 14 5.281 2.240 5.444 1.00 0.00 C ATOM 227 O SER A 14 4.931 3.217 6.111 1.00 0.00 O ATOM 228 CB SER A 14 7.270 1.280 6.677 1.00 0.00 C ATOM 229 OG SER A 14 7.270 2.228 7.737 1.00 0.00 O ATOM 0 H SER A 14 6.837 -0.525 5.087 1.00 0.00 H new ATOM 0 HA SER A 14 5.174 0.776 6.976 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.723 0.351 7.023 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.889 1.652 5.860 1.00 0.00 H new ATOM 0 HG SER A 14 6.532 2.860 7.610 1.00 0.00 H new ATOM 235 N ASP A 15 5.164 2.229 4.108 1.00 0.00 N ATOM 236 CA ASP A 15 4.513 3.295 3.329 1.00 0.00 C ATOM 237 C ASP A 15 2.988 3.101 3.207 1.00 0.00 C ATOM 238 O ASP A 15 2.284 4.022 2.787 1.00 0.00 O ATOM 239 CB ASP A 15 5.104 3.329 1.911 1.00 0.00 C ATOM 240 CG ASP A 15 6.608 3.611 1.845 1.00 0.00 C ATOM 241 OD1 ASP A 15 7.104 4.542 2.522 1.00 0.00 O ATOM 242 OD2 ASP A 15 7.285 2.954 1.020 1.00 0.00 O ATOM 0 H ASP A 15 5.523 1.470 3.530 1.00 0.00 H new ATOM 0 HA ASP A 15 4.696 4.228 3.862 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.907 2.372 1.428 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.581 4.091 1.333 1.00 0.00 H new ATOM 247 N CYS A 16 2.472 1.910 3.528 1.00 0.00 N ATOM 248 CA CYS A 16 1.088 1.506 3.257 1.00 0.00 C ATOM 249 C CYS A 16 0.106 1.778 4.418 1.00 0.00 C ATOM 250 O CYS A 16 0.468 1.595 5.587 1.00 0.00 O ATOM 251 CB CYS A 16 1.092 0.045 2.795 1.00 0.00 C ATOM 252 SG CYS A 16 1.882 -0.200 1.184 1.00 0.00 S ATOM 0 H CYS A 16 3.017 1.184 3.994 1.00 0.00 H new ATOM 0 HA CYS A 16 0.698 2.137 2.459 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.607 -0.562 3.540 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.064 -0.315 2.746 1.00 0.00 H new ATOM 257 N PRO A 17 -1.133 2.225 4.104 1.00 0.00 N ATOM 258 CA PRO A 17 -2.086 2.723 5.090 1.00 0.00 C ATOM 259 C PRO A 17 -2.887 1.593 5.748 1.00 0.00 C ATOM 260 O PRO A 17 -3.196 0.583 5.116 1.00 0.00 O ATOM 261 CB PRO A 17 -2.984 3.671 4.293 1.00 0.00 C ATOM 262 CG PRO A 17 -3.081 2.989 2.932 1.00 0.00 C ATOM 263 CD PRO A 17 -1.660 2.462 2.756 1.00 0.00 C ATOM 0 HA PRO A 17 -1.591 3.221 5.924 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -3.963 3.785 4.758 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.550 4.668 4.215 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.820 2.188 2.926 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.361 3.686 2.142 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.657 1.542 2.171 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.043 3.183 2.219 1.00 0.00 H new ATOM 271 N GLY A 18 -3.249 1.768 7.024 1.00 0.00 N ATOM 272 CA GLY A 18 -4.068 0.804 7.767 1.00 0.00 C ATOM 273 C GLY A 18 -3.386 -0.563 7.872 1.00 0.00 C ATOM 274 O GLY A 18 -2.275 -0.673 8.394 1.00 0.00 O ATOM 0 H GLY A 18 -2.981 2.585 7.572 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.265 1.190 8.767 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.033 0.691 7.274 1.00 0.00 H new ATOM 278 N ALA A 19 -4.059 -1.604 7.367 1.00 0.00 N ATOM 279 CA ALA A 19 -3.547 -2.981 7.305 1.00 0.00 C ATOM 280 C ALA A 19 -2.897 -3.351 5.949 1.00 0.00 C ATOM 281 O ALA A 19 -2.556 -4.518 5.735 1.00 0.00 O ATOM 282 CB ALA A 19 -4.701 -3.929 7.667 1.00 0.00 C ATOM 0 H ALA A 19 -4.998 -1.511 6.980 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.732 -3.078 8.022 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.350 -4.960 7.629 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.056 -3.703 8.673 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.517 -3.797 6.956 1.00 0.00 H new ATOM 288 N CYS A 20 -2.744 -2.400 5.015 1.00 0.00 N ATOM 289 CA CYS A 20 -2.147 -2.657 3.695 1.00 0.00 C ATOM 290 C CYS A 20 -0.668 -3.088 3.772 1.00 0.00 C ATOM 291 O CYS A 20 0.088 -2.642 4.639 1.00 0.00 O ATOM 292 CB CYS A 20 -2.265 -1.414 2.800 1.00 0.00 C ATOM 293 SG CYS A 20 -3.915 -0.906 2.246 1.00 0.00 S ATOM 0 H CYS A 20 -3.031 -1.431 5.153 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.708 -3.487 3.266 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.822 -0.575 3.336 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.654 -1.584 1.913 1.00 0.00 H new ATOM 298 N ILE A 21 -0.243 -3.893 2.797 1.00 0.00 N ATOM 299 CA ILE A 21 1.152 -4.288 2.525 1.00 0.00 C ATOM 300 C ILE A 21 1.560 -3.830 1.119 1.00 0.00 C ATOM 301 O ILE A 21 0.709 -3.648 0.248 1.00 0.00 O ATOM 302 CB ILE A 21 1.332 -5.819 2.693 1.00 0.00 C ATOM 303 CG1 ILE A 21 0.334 -6.642 1.845 1.00 0.00 C ATOM 304 CG2 ILE A 21 1.240 -6.183 4.187 1.00 0.00 C ATOM 305 CD1 ILE A 21 0.685 -8.132 1.754 1.00 0.00 C ATOM 0 H ILE A 21 -0.895 -4.314 2.135 1.00 0.00 H new ATOM 0 HA ILE A 21 1.805 -3.800 3.248 1.00 0.00 H new ATOM 0 HB ILE A 21 2.320 -6.083 2.316 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.664 -6.538 2.272 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.295 -6.225 0.839 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.366 -7.259 4.308 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.023 -5.662 4.737 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.265 -5.886 4.574 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.059 -8.644 1.144 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.669 -8.247 1.299 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.695 -8.565 2.754 1.00 0.00 H new ATOM 317 N CYS A 22 2.853 -3.645 0.863 1.00 0.00 N ATOM 318 CA CYS A 22 3.354 -3.238 -0.454 1.00 0.00 C ATOM 319 C CYS A 22 3.402 -4.440 -1.412 1.00 0.00 C ATOM 320 O CYS A 22 3.873 -5.520 -1.039 1.00 0.00 O ATOM 321 CB CYS A 22 4.723 -2.563 -0.296 1.00 0.00 C ATOM 322 SG CYS A 22 5.292 -1.657 -1.764 1.00 0.00 S ATOM 0 H CYS A 22 3.586 -3.772 1.561 1.00 0.00 H new ATOM 0 HA CYS A 22 2.672 -2.512 -0.897 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.678 -1.873 0.546 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.462 -3.324 -0.046 1.00 0.00 H new ATOM 327 N ARG A 23 2.882 -4.279 -2.634 1.00 0.00 N ATOM 328 CA ARG A 23 2.847 -5.323 -3.674 1.00 0.00 C ATOM 329 C ARG A 23 3.904 -5.077 -4.766 1.00 0.00 C ATOM 330 O ARG A 23 4.486 -3.993 -4.856 1.00 0.00 O ATOM 331 CB ARG A 23 1.427 -5.449 -4.264 1.00 0.00 C ATOM 332 CG ARG A 23 0.281 -5.537 -3.235 1.00 0.00 C ATOM 333 CD ARG A 23 0.481 -6.522 -2.071 1.00 0.00 C ATOM 334 NE ARG A 23 0.738 -7.899 -2.532 1.00 0.00 N ATOM 335 CZ ARG A 23 1.753 -8.693 -2.198 1.00 0.00 C ATOM 336 NH1 ARG A 23 2.771 -8.290 -1.461 1.00 0.00 N ATOM 337 NH2 ARG A 23 1.758 -9.938 -2.620 1.00 0.00 N ATOM 0 H ARG A 23 2.463 -3.400 -2.938 1.00 0.00 H new ATOM 0 HA ARG A 23 3.101 -6.274 -3.207 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.245 -4.591 -4.911 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.393 -6.337 -4.895 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.120 -4.543 -2.818 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.632 -5.813 -3.763 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.316 -6.187 -1.456 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.406 -6.514 -1.437 1.00 0.00 H new ATOM 0 HE ARG A 23 0.058 -8.289 -3.184 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.805 -7.330 -1.119 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.524 -8.939 -1.233 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.991 -10.284 -3.196 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.529 -10.558 -2.372 1.00 0.00 H new ATOM 351 N GLY A 24 4.148 -6.083 -5.616 1.00 0.00 N ATOM 352 CA GLY A 24 5.257 -6.110 -6.591 1.00 0.00 C ATOM 353 C GLY A 24 5.164 -5.078 -7.722 1.00 0.00 C ATOM 354 O GLY A 24 6.175 -4.780 -8.358 1.00 0.00 O ATOM 0 H GLY A 24 3.569 -6.922 -5.649 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.193 -5.953 -6.055 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.305 -7.105 -7.033 1.00 0.00 H new ATOM 358 N ASN A 25 3.983 -4.495 -7.946 1.00 0.00 N ATOM 359 CA ASN A 25 3.770 -3.366 -8.864 1.00 0.00 C ATOM 360 C ASN A 25 4.235 -1.997 -8.306 1.00 0.00 C ATOM 361 O ASN A 25 4.231 -1.007 -9.042 1.00 0.00 O ATOM 362 CB ASN A 25 2.286 -3.327 -9.279 1.00 0.00 C ATOM 363 CG ASN A 25 1.313 -2.942 -8.162 1.00 0.00 C ATOM 364 OD1 ASN A 25 1.639 -2.935 -6.981 1.00 0.00 O ATOM 365 ND2 ASN A 25 0.082 -2.612 -8.507 1.00 0.00 N ATOM 0 H ASN A 25 3.126 -4.800 -7.484 1.00 0.00 H new ATOM 0 HA ASN A 25 4.401 -3.538 -9.736 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.172 -2.619 -10.100 1.00 0.00 H new ATOM 0 HB3 ASN A 25 2.006 -4.308 -9.663 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.596 -2.352 -7.791 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.191 -2.617 -9.490 1.00 0.00 H new ATOM 372 N GLY A 26 4.620 -1.922 -7.022 1.00 0.00 N ATOM 373 CA GLY A 26 5.040 -0.690 -6.334 1.00 0.00 C ATOM 374 C GLY A 26 3.897 0.065 -5.648 1.00 0.00 C ATOM 375 O GLY A 26 4.062 1.240 -5.324 1.00 0.00 O ATOM 0 H GLY A 26 4.649 -2.742 -6.415 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.794 -0.942 -5.588 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.516 -0.028 -7.057 1.00 0.00 H new ATOM 379 N TYR A 27 2.742 -0.576 -5.439 1.00 0.00 N ATOM 380 CA TYR A 27 1.566 0.004 -4.774 1.00 0.00 C ATOM 381 C TYR A 27 0.988 -0.915 -3.682 1.00 0.00 C ATOM 382 O TYR A 27 1.214 -2.126 -3.660 1.00 0.00 O ATOM 383 CB TYR A 27 0.497 0.375 -5.818 1.00 0.00 C ATOM 384 CG TYR A 27 0.863 1.554 -6.697 1.00 0.00 C ATOM 385 CD1 TYR A 27 1.752 1.399 -7.776 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.327 2.823 -6.414 1.00 0.00 C ATOM 387 CE1 TYR A 27 2.139 2.513 -8.545 1.00 0.00 C ATOM 388 CE2 TYR A 27 0.706 3.941 -7.176 1.00 0.00 C ATOM 389 CZ TYR A 27 1.613 3.791 -8.248 1.00 0.00 C ATOM 390 OH TYR A 27 1.981 4.875 -8.986 1.00 0.00 O ATOM 0 H TYR A 27 2.593 -1.541 -5.736 1.00 0.00 H new ATOM 0 HA TYR A 27 1.892 0.911 -4.265 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.310 -0.491 -6.452 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.436 0.599 -5.301 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.140 0.420 -8.016 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.380 2.939 -5.606 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.837 2.391 -9.360 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.304 4.915 -6.942 1.00 0.00 H new ATOM 0 HH TYR A 27 1.524 5.673 -8.646 1.00 0.00 H new ATOM 400 N CYS A 28 0.260 -0.321 -2.737 1.00 0.00 N ATOM 401 CA CYS A 28 -0.297 -0.985 -1.555 1.00 0.00 C ATOM 402 C CYS A 28 -1.532 -1.845 -1.880 1.00 0.00 C ATOM 403 O CYS A 28 -2.381 -1.456 -2.688 1.00 0.00 O ATOM 404 CB CYS A 28 -0.628 0.097 -0.521 1.00 0.00 C ATOM 405 SG CYS A 28 0.824 1.060 -0.022 1.00 0.00 S ATOM 0 H CYS A 28 0.033 0.673 -2.773 1.00 0.00 H new ATOM 0 HA CYS A 28 0.442 -1.681 -1.158 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.380 0.770 -0.934 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.068 -0.371 0.360 1.00 0.00 H new ATOM 410 N GLY A 29 -1.641 -3.005 -1.223 1.00 0.00 N ATOM 411 CA GLY A 29 -2.773 -3.937 -1.324 1.00 0.00 C ATOM 412 C GLY A 29 -2.905 -4.865 -0.116 1.00 0.00 C ATOM 413 O GLY A 29 -2.273 -4.667 0.919 1.00 0.00 O ATOM 0 H GLY A 29 -0.918 -3.334 -0.583 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.695 -3.366 -1.437 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.659 -4.540 -2.225 1.00 0.00 H new HETATM 417 N NH2 A 30 -3.737 -5.890 -0.226 1.00 0.00 N TER 420 NH2 A 30