USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 285 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 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -1.72 K(o=-1.7,f=-6.6!) USER MOD Single : A 26 MET CE :methyl -176:sc= -2.6 (180deg=-2.66) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot -80:sc= -0.865 USER MOD Single : A 37 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N LEU A 4 -2.123 6.006 -1.091 1.00 0.00 N ATOM 40 CA LEU A 4 -3.479 5.740 -1.648 1.00 0.00 C ATOM 41 C LEU A 4 -3.438 4.490 -2.538 1.00 0.00 C ATOM 42 O LEU A 4 -2.576 4.337 -3.381 1.00 0.00 O ATOM 43 CB LEU A 4 -3.841 7.025 -2.424 1.00 0.00 C ATOM 44 CG LEU A 4 -3.911 6.772 -3.936 1.00 0.00 C ATOM 45 CD1 LEU A 4 -5.231 6.079 -4.272 1.00 0.00 C ATOM 46 CD2 LEU A 4 -3.840 8.110 -4.678 1.00 0.00 C ATOM 0 HA LEU A 4 -4.232 5.529 -0.889 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.801 7.404 -2.073 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.099 7.796 -2.218 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.077 6.140 -4.240 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.284 5.898 -5.346 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.289 5.129 -3.740 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.063 6.715 -3.970 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.889 7.933 -5.752 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.677 8.739 -4.375 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.903 8.611 -4.436 1.00 0.00 H new ATOM 58 N ASP A 5 -4.357 3.588 -2.338 1.00 0.00 N ATOM 59 CA ASP A 5 -4.373 2.341 -3.154 1.00 0.00 C ATOM 60 C ASP A 5 -5.191 2.548 -4.429 1.00 0.00 C ATOM 61 O ASP A 5 -5.806 3.577 -4.624 1.00 0.00 O ATOM 62 CB ASP A 5 -5.028 1.295 -2.255 1.00 0.00 C ATOM 63 CG ASP A 5 -6.427 1.767 -1.856 1.00 0.00 C ATOM 64 OD1 ASP A 5 -6.516 2.741 -1.128 1.00 0.00 O ATOM 65 OD2 ASP A 5 -7.387 1.147 -2.286 1.00 0.00 O ATOM 0 H ASP A 5 -5.100 3.660 -1.643 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.374 2.040 -3.471 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.090 0.340 -2.776 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.420 1.133 -1.365 1.00 0.00 H new ATOM 70 N ARG A 6 -5.203 1.577 -5.300 1.00 0.00 N ATOM 71 CA ARG A 6 -5.985 1.728 -6.561 1.00 0.00 C ATOM 72 C ARG A 6 -6.959 0.558 -6.724 1.00 0.00 C ATOM 73 O ARG A 6 -7.540 0.362 -7.773 1.00 0.00 O ATOM 74 CB ARG A 6 -4.940 1.733 -7.678 1.00 0.00 C ATOM 75 CG ARG A 6 -4.081 2.996 -7.561 1.00 0.00 C ATOM 76 CD ARG A 6 -3.818 3.577 -8.952 1.00 0.00 C ATOM 77 NE ARG A 6 -5.037 4.374 -9.272 1.00 0.00 N ATOM 78 CZ ARG A 6 -4.965 5.410 -10.067 1.00 0.00 C ATOM 79 NH1 ARG A 6 -3.828 5.750 -10.616 1.00 0.00 N ATOM 80 NH2 ARG A 6 -6.039 6.106 -10.321 1.00 0.00 N ATOM 0 H ARG A 6 -4.709 0.691 -5.195 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.587 2.637 -6.570 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.312 0.845 -7.609 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.430 1.702 -8.651 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.587 3.734 -6.939 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -3.136 2.760 -7.071 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -2.925 4.202 -8.957 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.658 2.787 -9.686 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.935 4.109 -8.867 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -2.987 5.205 -10.426 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.782 6.560 -11.235 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -6.930 5.841 -9.900 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.988 6.915 -10.940 1.00 0.00 H new ATOM 94 N ILE A 7 -7.149 -0.213 -5.690 1.00 0.00 N ATOM 95 CA ILE A 7 -8.093 -1.364 -5.779 1.00 0.00 C ATOM 96 C ILE A 7 -8.662 -1.680 -4.391 1.00 0.00 C ATOM 97 O ILE A 7 -8.609 -0.865 -3.493 1.00 0.00 O ATOM 98 CB ILE A 7 -7.252 -2.527 -6.304 1.00 0.00 C ATOM 99 CG1 ILE A 7 -5.924 -2.584 -5.551 1.00 0.00 C ATOM 100 CG2 ILE A 7 -6.974 -2.322 -7.794 1.00 0.00 C ATOM 101 CD1 ILE A 7 -5.080 -3.728 -6.103 1.00 0.00 C ATOM 0 H ILE A 7 -6.691 -0.096 -4.786 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.943 -1.160 -6.430 1.00 0.00 H new ATOM 0 HB ILE A 7 -7.796 -3.459 -6.154 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -5.391 -1.639 -5.658 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -6.103 -2.730 -4.486 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -6.374 -3.151 -8.170 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.918 -2.281 -8.338 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.432 -1.387 -7.938 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.131 -3.771 -5.568 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.614 -4.670 -5.973 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.891 -3.562 -7.164 1.00 0.00 H new ATOM 113 N PHE A 8 -9.205 -2.852 -4.206 1.00 0.00 N ATOM 114 CA PHE A 8 -9.771 -3.200 -2.870 1.00 0.00 C ATOM 115 C PHE A 8 -9.254 -4.566 -2.413 1.00 0.00 C ATOM 116 O PHE A 8 -10.003 -5.400 -1.944 1.00 0.00 O ATOM 117 CB PHE A 8 -11.288 -3.235 -3.067 1.00 0.00 C ATOM 118 CG PHE A 8 -11.633 -4.061 -4.285 1.00 0.00 C ATOM 119 CD1 PHE A 8 -11.483 -3.518 -5.568 1.00 0.00 C ATOM 120 CD2 PHE A 8 -12.109 -5.368 -4.130 1.00 0.00 C ATOM 121 CE1 PHE A 8 -11.809 -4.284 -6.696 1.00 0.00 C ATOM 122 CE2 PHE A 8 -12.434 -6.133 -5.257 1.00 0.00 C ATOM 123 CZ PHE A 8 -12.284 -5.592 -6.539 1.00 0.00 C ATOM 0 H PHE A 8 -9.282 -3.580 -4.916 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.482 -2.480 -2.104 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -11.768 -3.657 -2.184 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -11.671 -2.221 -3.185 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -11.116 -2.509 -5.688 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -12.226 -5.787 -3.141 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -11.694 -3.866 -7.685 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -12.801 -7.142 -5.137 1.00 0.00 H new ATOM 0 HZ PHE A 8 -12.535 -6.183 -7.407 1.00 0.00 H new ATOM 133 N VAL A 9 -7.977 -4.796 -2.539 1.00 0.00 N ATOM 134 CA VAL A 9 -7.411 -6.103 -2.105 1.00 0.00 C ATOM 135 C VAL A 9 -6.007 -5.899 -1.533 1.00 0.00 C ATOM 136 O VAL A 9 -5.132 -6.728 -1.693 1.00 0.00 O ATOM 137 CB VAL A 9 -7.359 -6.959 -3.370 1.00 0.00 C ATOM 138 CG1 VAL A 9 -8.757 -7.052 -3.981 1.00 0.00 C ATOM 139 CG2 VAL A 9 -6.407 -6.320 -4.380 1.00 0.00 C ATOM 0 H VAL A 9 -7.301 -4.136 -2.924 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.009 -6.575 -1.325 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.004 -7.958 -3.116 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.720 -7.662 -4.883 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -9.439 -7.507 -3.263 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.111 -6.052 -4.234 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -6.370 -6.931 -5.282 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -6.762 -5.321 -4.633 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -5.409 -6.252 -3.947 1.00 0.00 H new ATOM 149 N CYS A 10 -5.789 -4.804 -0.857 1.00 0.00 N ATOM 150 CA CYS A 10 -4.444 -4.550 -0.264 1.00 0.00 C ATOM 151 C CYS A 10 -4.288 -5.387 1.006 1.00 0.00 C ATOM 152 O CYS A 10 -3.306 -6.078 1.196 1.00 0.00 O ATOM 153 CB CYS A 10 -4.409 -3.057 0.088 1.00 0.00 C ATOM 154 SG CYS A 10 -5.214 -2.069 -1.204 1.00 0.00 S ATOM 0 H CYS A 10 -6.482 -4.075 -0.690 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.639 -4.814 -0.950 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.909 -2.892 1.042 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.376 -2.732 0.209 1.00 0.00 H new ATOM 159 N THR A 11 -5.260 -5.329 1.874 1.00 0.00 N ATOM 160 CA THR A 11 -5.191 -6.119 3.136 1.00 0.00 C ATOM 161 C THR A 11 -5.011 -7.606 2.819 1.00 0.00 C ATOM 162 O THR A 11 -4.047 -8.224 3.222 1.00 0.00 O ATOM 163 CB THR A 11 -6.535 -5.878 3.826 1.00 0.00 C ATOM 164 OG1 THR A 11 -6.640 -4.509 4.192 1.00 0.00 O ATOM 165 CG2 THR A 11 -6.633 -6.755 5.074 1.00 0.00 C ATOM 0 H THR A 11 -6.103 -4.766 1.763 1.00 0.00 H new ATOM 0 HA THR A 11 -4.350 -5.824 3.764 1.00 0.00 H new ATOM 0 HB THR A 11 -7.346 -6.132 3.144 1.00 0.00 H new ATOM 0 HG1 THR A 11 -7.501 -4.353 4.633 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.591 -6.583 5.565 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.555 -7.804 4.789 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.823 -6.504 5.759 1.00 0.00 H new ATOM 173 N SER A 12 -5.931 -8.184 2.096 1.00 0.00 N ATOM 174 CA SER A 12 -5.807 -9.631 1.754 1.00 0.00 C ATOM 175 C SER A 12 -4.411 -9.917 1.198 1.00 0.00 C ATOM 176 O SER A 12 -3.806 -10.929 1.495 1.00 0.00 O ATOM 177 CB SER A 12 -6.872 -9.880 0.687 1.00 0.00 C ATOM 178 OG SER A 12 -7.860 -10.759 1.204 1.00 0.00 O ATOM 0 H SER A 12 -6.761 -7.719 1.728 1.00 0.00 H new ATOM 0 HA SER A 12 -5.945 -10.277 2.621 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.329 -8.937 0.387 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.416 -10.311 -0.204 1.00 0.00 H new ATOM 0 HG SER A 12 -8.545 -10.919 0.522 1.00 0.00 H new ATOM 184 N TRP A 13 -3.895 -9.031 0.394 1.00 0.00 N ATOM 185 CA TRP A 13 -2.537 -9.241 -0.185 1.00 0.00 C ATOM 186 C TRP A 13 -1.485 -9.279 0.929 1.00 0.00 C ATOM 187 O TRP A 13 -0.622 -10.132 0.952 1.00 0.00 O ATOM 188 CB TRP A 13 -2.312 -8.033 -1.098 1.00 0.00 C ATOM 189 CG TRP A 13 -2.925 -8.287 -2.438 1.00 0.00 C ATOM 190 CD1 TRP A 13 -3.494 -9.452 -2.830 1.00 0.00 C ATOM 191 CD2 TRP A 13 -3.046 -7.376 -3.570 1.00 0.00 C ATOM 192 NE1 TRP A 13 -3.953 -9.313 -4.126 1.00 0.00 N ATOM 193 CE2 TRP A 13 -3.702 -8.051 -4.626 1.00 0.00 C ATOM 194 CE3 TRP A 13 -2.654 -6.041 -3.781 1.00 0.00 C ATOM 195 CZ2 TRP A 13 -3.960 -7.426 -5.847 1.00 0.00 C ATOM 196 CZ3 TRP A 13 -2.914 -5.409 -5.008 1.00 0.00 C ATOM 197 CH2 TRP A 13 -3.565 -6.100 -6.037 1.00 0.00 C ATOM 0 H TRP A 13 -4.356 -8.166 0.111 1.00 0.00 H new ATOM 0 HA TRP A 13 -2.456 -10.184 -0.725 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.751 -7.141 -0.651 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.244 -7.842 -1.207 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.576 -10.345 -2.228 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -4.421 -10.053 -4.650 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -2.150 -5.499 -2.994 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -4.461 -7.963 -6.638 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.610 -4.384 -5.159 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -3.762 -5.608 -6.978 1.00 0.00 H new ATOM 208 N ALA A 14 -1.551 -8.356 1.849 1.00 0.00 N ATOM 209 CA ALA A 14 -0.553 -8.333 2.959 1.00 0.00 C ATOM 210 C ALA A 14 -0.639 -9.616 3.790 1.00 0.00 C ATOM 211 O ALA A 14 0.324 -10.031 4.405 1.00 0.00 O ATOM 212 CB ALA A 14 -0.939 -7.120 3.805 1.00 0.00 C ATOM 0 H ALA A 14 -2.252 -7.616 1.881 1.00 0.00 H new ATOM 0 HA ALA A 14 0.471 -8.270 2.590 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.252 -7.030 4.647 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.885 -6.219 3.195 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.955 -7.245 4.178 1.00 0.00 H new ATOM 218 N ARG A 15 -1.781 -10.244 3.820 1.00 0.00 N ATOM 219 CA ARG A 15 -1.918 -11.497 4.618 1.00 0.00 C ATOM 220 C ARG A 15 -1.177 -12.649 3.930 1.00 0.00 C ATOM 221 O ARG A 15 -1.075 -13.738 4.460 1.00 0.00 O ATOM 222 CB ARG A 15 -3.422 -11.775 4.667 1.00 0.00 C ATOM 223 CG ARG A 15 -3.843 -12.029 6.115 1.00 0.00 C ATOM 224 CD ARG A 15 -4.500 -13.406 6.225 1.00 0.00 C ATOM 225 NE ARG A 15 -3.875 -14.031 7.425 1.00 0.00 N ATOM 226 CZ ARG A 15 -4.416 -15.085 7.976 1.00 0.00 C ATOM 227 NH1 ARG A 15 -5.500 -15.608 7.469 1.00 0.00 N ATOM 228 NH2 ARG A 15 -3.868 -15.619 9.034 1.00 0.00 N ATOM 0 H ARG A 15 -2.624 -9.946 3.329 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.491 -11.399 5.616 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.973 -10.928 4.259 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.664 -12.640 4.049 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.974 -11.976 6.771 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.538 -11.256 6.443 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.580 -13.321 6.341 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.321 -14.002 5.330 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.021 -13.634 7.818 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.927 -15.194 6.640 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.920 -16.431 7.902 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.019 -15.213 9.429 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.289 -16.442 9.466 1.00 0.00 H new ATOM 242 N LYS A 16 -0.656 -12.417 2.755 1.00 0.00 N ATOM 243 CA LYS A 16 0.079 -13.499 2.038 1.00 0.00 C ATOM 244 C LYS A 16 1.541 -13.092 1.821 1.00 0.00 C ATOM 245 O LYS A 16 2.392 -13.920 1.566 1.00 0.00 O ATOM 246 CB LYS A 16 -0.645 -13.648 0.697 1.00 0.00 C ATOM 247 CG LYS A 16 -1.729 -14.719 0.819 1.00 0.00 C ATOM 248 CD LYS A 16 -2.598 -14.716 -0.441 1.00 0.00 C ATOM 249 CE LYS A 16 -3.557 -15.908 -0.402 1.00 0.00 C ATOM 250 NZ LYS A 16 -4.846 -15.382 -0.933 1.00 0.00 N ATOM 0 H LYS A 16 -0.707 -11.526 2.261 1.00 0.00 H new ATOM 0 HA LYS A 16 0.091 -14.433 2.599 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.090 -12.697 0.404 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.065 -13.921 -0.083 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.272 -15.699 0.956 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.345 -14.529 1.698 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.161 -13.785 -0.505 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.969 -14.770 -1.330 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.187 -16.733 -1.011 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.674 -16.288 0.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.556 -16.142 -0.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.178 -14.602 -0.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.706 -15.034 -1.903 1.00 0.00 H new ATOM 264 N GLY A 17 1.837 -11.824 1.920 1.00 0.00 N ATOM 265 CA GLY A 17 3.243 -11.367 1.720 1.00 0.00 C ATOM 266 C GLY A 17 3.337 -10.546 0.430 1.00 0.00 C ATOM 267 O GLY A 17 4.407 -10.160 0.007 1.00 0.00 O ATOM 0 H GLY A 17 1.166 -11.085 2.131 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.565 -10.766 2.570 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.911 -12.226 1.666 1.00 0.00 H new ATOM 271 N PHE A 18 2.223 -10.277 -0.196 1.00 0.00 N ATOM 272 CA PHE A 18 2.246 -9.482 -1.459 1.00 0.00 C ATOM 273 C PHE A 18 3.073 -8.207 -1.278 1.00 0.00 C ATOM 274 O PHE A 18 3.875 -7.853 -2.119 1.00 0.00 O ATOM 275 CB PHE A 18 0.786 -9.130 -1.723 1.00 0.00 C ATOM 276 CG PHE A 18 0.541 -9.066 -3.211 1.00 0.00 C ATOM 277 CD1 PHE A 18 0.663 -10.223 -3.990 1.00 0.00 C ATOM 278 CD2 PHE A 18 0.189 -7.851 -3.811 1.00 0.00 C ATOM 279 CE1 PHE A 18 0.431 -10.166 -5.368 1.00 0.00 C ATOM 280 CE2 PHE A 18 -0.042 -7.795 -5.192 1.00 0.00 C ATOM 281 CZ PHE A 18 0.078 -8.952 -5.969 1.00 0.00 C ATOM 0 H PHE A 18 1.297 -10.573 0.112 1.00 0.00 H new ATOM 0 HA PHE A 18 2.696 -10.035 -2.283 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.134 -9.876 -1.269 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.544 -8.172 -1.263 1.00 0.00 H new ATOM 0 HD1 PHE A 18 0.936 -11.160 -3.527 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.096 -6.958 -3.210 1.00 0.00 H new ATOM 0 HE1 PHE A 18 0.524 -11.059 -5.969 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.313 -6.858 -5.657 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.102 -8.909 -7.033 1.00 0.00 H new ATOM 291 N CYS A 19 2.886 -7.512 -0.187 1.00 0.00 N ATOM 292 CA CYS A 19 3.669 -6.263 0.040 1.00 0.00 C ATOM 293 C CYS A 19 5.089 -6.608 0.508 1.00 0.00 C ATOM 294 O CYS A 19 5.866 -5.742 0.857 1.00 0.00 O ATOM 295 CB CYS A 19 2.875 -5.482 1.099 1.00 0.00 C ATOM 296 SG CYS A 19 3.467 -5.840 2.777 1.00 0.00 S ATOM 0 H CYS A 19 2.228 -7.754 0.554 1.00 0.00 H new ATOM 0 HA CYS A 19 3.794 -5.668 -0.865 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.960 -4.413 0.903 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.818 -5.737 1.023 1.00 0.00 H new ATOM 301 N ASP A 20 5.429 -7.869 0.508 1.00 0.00 N ATOM 302 CA ASP A 20 6.796 -8.283 0.931 1.00 0.00 C ATOM 303 C ASP A 20 7.457 -9.080 -0.201 1.00 0.00 C ATOM 304 O ASP A 20 8.657 -9.043 -0.384 1.00 0.00 O ATOM 305 CB ASP A 20 6.587 -9.162 2.165 1.00 0.00 C ATOM 306 CG ASP A 20 7.507 -8.685 3.291 1.00 0.00 C ATOM 307 OD1 ASP A 20 7.969 -7.558 3.213 1.00 0.00 O ATOM 308 OD2 ASP A 20 7.734 -9.454 4.211 1.00 0.00 O ATOM 0 H ASP A 20 4.814 -8.634 0.231 1.00 0.00 H new ATOM 0 HA ASP A 20 7.444 -7.435 1.154 1.00 0.00 H new ATOM 0 HB2 ASP A 20 5.546 -9.115 2.486 1.00 0.00 H new ATOM 0 HB3 ASP A 20 6.800 -10.203 1.923 1.00 0.00 H new ATOM 313 N VAL A 21 6.671 -9.788 -0.968 1.00 0.00 N ATOM 314 CA VAL A 21 7.231 -10.581 -2.101 1.00 0.00 C ATOM 315 C VAL A 21 7.150 -9.758 -3.390 1.00 0.00 C ATOM 316 O VAL A 21 8.147 -9.451 -4.013 1.00 0.00 O ATOM 317 CB VAL A 21 6.330 -11.812 -2.200 1.00 0.00 C ATOM 318 CG1 VAL A 21 6.953 -12.830 -3.157 1.00 0.00 C ATOM 319 CG2 VAL A 21 6.174 -12.443 -0.814 1.00 0.00 C ATOM 0 H VAL A 21 5.659 -9.851 -0.857 1.00 0.00 H new ATOM 0 HA VAL A 21 8.276 -10.852 -1.950 1.00 0.00 H new ATOM 0 HB VAL A 21 5.352 -11.514 -2.577 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.309 -13.707 -3.226 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.062 -12.382 -4.144 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.933 -13.128 -2.784 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.532 -13.321 -0.884 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.153 -12.739 -0.437 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.726 -11.719 -0.133 1.00 0.00 H new ATOM 329 N ARG A 22 5.962 -9.389 -3.785 1.00 0.00 N ATOM 330 CA ARG A 22 5.795 -8.574 -5.022 1.00 0.00 C ATOM 331 C ARG A 22 5.775 -7.082 -4.662 1.00 0.00 C ATOM 332 O ARG A 22 5.585 -6.240 -5.511 1.00 0.00 O ATOM 333 CB ARG A 22 4.451 -9.007 -5.608 1.00 0.00 C ATOM 334 CG ARG A 22 4.574 -10.428 -6.159 1.00 0.00 C ATOM 335 CD ARG A 22 5.068 -10.370 -7.607 1.00 0.00 C ATOM 336 NE ARG A 22 5.473 -11.766 -7.934 1.00 0.00 N ATOM 337 CZ ARG A 22 5.742 -12.100 -9.170 1.00 0.00 C ATOM 338 NH1 ARG A 22 5.642 -11.216 -10.125 1.00 0.00 N ATOM 339 NH2 ARG A 22 6.109 -13.321 -9.449 1.00 0.00 N ATOM 0 H ARG A 22 5.094 -9.619 -3.301 1.00 0.00 H new ATOM 0 HA ARG A 22 6.609 -8.722 -5.732 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.677 -8.968 -4.841 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.149 -8.322 -6.401 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.267 -11.008 -5.549 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.609 -10.933 -6.112 1.00 0.00 H new ATOM 0 HD2 ARG A 22 4.283 -10.020 -8.278 1.00 0.00 H new ATOM 0 HD3 ARG A 22 5.907 -9.682 -7.710 1.00 0.00 H new ATOM 0 HE ARG A 22 5.541 -12.463 -7.192 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.354 -10.262 -9.909 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.852 -11.479 -11.088 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.186 -14.013 -8.704 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.319 -13.583 -10.412 1.00 0.00 H new ATOM 353 N GLN A 23 5.950 -6.777 -3.397 1.00 0.00 N ATOM 354 CA GLN A 23 5.937 -5.360 -2.900 1.00 0.00 C ATOM 355 C GLN A 23 6.222 -4.325 -4.001 1.00 0.00 C ATOM 356 O GLN A 23 5.588 -3.290 -4.055 1.00 0.00 O ATOM 357 CB GLN A 23 7.033 -5.324 -1.834 1.00 0.00 C ATOM 358 CG GLN A 23 8.346 -5.849 -2.417 1.00 0.00 C ATOM 359 CD GLN A 23 9.281 -4.674 -2.705 1.00 0.00 C ATOM 360 OE1 GLN A 23 8.836 -3.599 -3.054 1.00 0.00 O ATOM 361 NE2 GLN A 23 10.568 -4.834 -2.572 1.00 0.00 N ATOM 0 H GLN A 23 6.106 -7.472 -2.667 1.00 0.00 H new ATOM 0 HA GLN A 23 4.951 -5.092 -2.521 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.168 -4.304 -1.473 1.00 0.00 H new ATOM 0 HB3 GLN A 23 6.738 -5.929 -0.977 1.00 0.00 H new ATOM 0 HG2 GLN A 23 8.817 -6.539 -1.717 1.00 0.00 H new ATOM 0 HG3 GLN A 23 8.152 -6.407 -3.333 1.00 0.00 H new ATOM 0 HE21 GLN A 23 10.942 -5.737 -2.279 1.00 0.00 H new ATOM 0 HE22 GLN A 23 11.201 -4.057 -2.761 1.00 0.00 H new ATOM 370 N ARG A 24 7.163 -4.573 -4.872 1.00 0.00 N ATOM 371 CA ARG A 24 7.456 -3.571 -5.940 1.00 0.00 C ATOM 372 C ARG A 24 6.192 -3.275 -6.759 1.00 0.00 C ATOM 373 O ARG A 24 6.131 -2.311 -7.497 1.00 0.00 O ATOM 374 CB ARG A 24 8.560 -4.203 -6.802 1.00 0.00 C ATOM 375 CG ARG A 24 7.984 -5.221 -7.796 1.00 0.00 C ATOM 376 CD ARG A 24 8.718 -5.075 -9.133 1.00 0.00 C ATOM 377 NE ARG A 24 9.249 -6.434 -9.443 1.00 0.00 N ATOM 378 CZ ARG A 24 8.574 -7.262 -10.201 1.00 0.00 C ATOM 379 NH1 ARG A 24 7.388 -6.943 -10.649 1.00 0.00 N ATOM 380 NH2 ARG A 24 9.085 -8.425 -10.499 1.00 0.00 N ATOM 0 H ARG A 24 7.737 -5.416 -4.892 1.00 0.00 H new ATOM 0 HA ARG A 24 7.780 -2.614 -5.532 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.090 -3.422 -7.346 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.289 -4.694 -6.158 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.101 -6.234 -7.410 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.916 -5.053 -7.932 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.043 -4.729 -9.916 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.524 -4.345 -9.061 1.00 0.00 H new ATOM 0 HE ARG A 24 10.149 -6.722 -9.060 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.978 -6.040 -10.409 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.873 -7.597 -11.238 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.005 -8.685 -10.142 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.565 -9.075 -11.089 1.00 0.00 H new ATOM 394 N LEU A 25 5.186 -4.096 -6.631 1.00 0.00 N ATOM 395 CA LEU A 25 3.927 -3.866 -7.395 1.00 0.00 C ATOM 396 C LEU A 25 2.890 -3.165 -6.510 1.00 0.00 C ATOM 397 O LEU A 25 2.298 -2.177 -6.897 1.00 0.00 O ATOM 398 CB LEU A 25 3.453 -5.267 -7.783 1.00 0.00 C ATOM 399 CG LEU A 25 2.071 -5.181 -8.428 1.00 0.00 C ATOM 400 CD1 LEU A 25 2.193 -5.440 -9.930 1.00 0.00 C ATOM 401 CD2 LEU A 25 1.155 -6.232 -7.798 1.00 0.00 C ATOM 0 H LEU A 25 5.182 -4.919 -6.028 1.00 0.00 H new ATOM 0 HA LEU A 25 4.075 -3.227 -8.266 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.161 -5.722 -8.476 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.414 -5.906 -6.901 1.00 0.00 H new ATOM 0 HG LEU A 25 1.651 -4.188 -8.267 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.207 -5.379 -10.391 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.849 -4.693 -10.376 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.610 -6.434 -10.095 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.167 -6.175 -8.255 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.574 -7.225 -7.962 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.071 -6.046 -6.727 1.00 0.00 H new ATOM 413 N MET A 26 2.670 -3.662 -5.321 1.00 0.00 N ATOM 414 CA MET A 26 1.677 -3.015 -4.412 1.00 0.00 C ATOM 415 C MET A 26 2.092 -1.570 -4.130 1.00 0.00 C ATOM 416 O MET A 26 1.322 -0.777 -3.625 1.00 0.00 O ATOM 417 CB MET A 26 1.714 -3.841 -3.127 1.00 0.00 C ATOM 418 CG MET A 26 0.468 -3.535 -2.294 1.00 0.00 C ATOM 419 SD MET A 26 0.764 -3.990 -0.568 1.00 0.00 S ATOM 420 CE MET A 26 -0.212 -5.511 -0.558 1.00 0.00 C ATOM 0 H MET A 26 3.134 -4.487 -4.940 1.00 0.00 H new ATOM 0 HA MET A 26 0.677 -2.985 -4.846 1.00 0.00 H new ATOM 0 HB2 MET A 26 1.754 -4.904 -3.365 1.00 0.00 H new ATOM 0 HB3 MET A 26 2.613 -3.608 -2.557 1.00 0.00 H new ATOM 0 HG2 MET A 26 0.223 -2.475 -2.364 1.00 0.00 H new ATOM 0 HG3 MET A 26 -0.387 -4.087 -2.684 1.00 0.00 H new ATOM 0 HE1 MET A 26 -0.226 -5.928 0.449 1.00 0.00 H new ATOM 0 HE2 MET A 26 -1.232 -5.291 -0.874 1.00 0.00 H new ATOM 0 HE3 MET A 26 0.232 -6.233 -1.244 1.00 0.00 H new ATOM 430 N LYS A 27 3.308 -1.222 -4.452 1.00 0.00 N ATOM 431 CA LYS A 27 3.778 0.170 -4.205 1.00 0.00 C ATOM 432 C LYS A 27 2.732 1.177 -4.699 1.00 0.00 C ATOM 433 O LYS A 27 2.264 2.016 -3.956 1.00 0.00 O ATOM 434 CB LYS A 27 5.075 0.298 -5.009 1.00 0.00 C ATOM 435 CG LYS A 27 6.087 1.135 -4.222 1.00 0.00 C ATOM 436 CD LYS A 27 7.504 0.648 -4.530 1.00 0.00 C ATOM 437 CE LYS A 27 8.513 1.470 -3.724 1.00 0.00 C ATOM 438 NZ LYS A 27 9.798 1.339 -4.467 1.00 0.00 N ATOM 0 H LYS A 27 3.997 -1.843 -4.876 1.00 0.00 H new ATOM 0 HA LYS A 27 3.935 0.373 -3.146 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.487 -0.690 -5.214 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.873 0.765 -5.973 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.988 2.188 -4.487 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.888 1.055 -3.153 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.599 -0.409 -4.281 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.709 0.744 -5.596 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.204 2.513 -3.651 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.606 1.093 -2.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.540 1.877 -3.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.071 0.337 -4.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.681 1.712 -5.431 1.00 0.00 H new ATOM 452 N ARG A 28 2.365 1.098 -5.949 1.00 0.00 N ATOM 453 CA ARG A 28 1.352 2.048 -6.495 1.00 0.00 C ATOM 454 C ARG A 28 -0.034 1.395 -6.514 1.00 0.00 C ATOM 455 O ARG A 28 -1.037 2.049 -6.724 1.00 0.00 O ATOM 456 CB ARG A 28 1.821 2.345 -7.920 1.00 0.00 C ATOM 457 CG ARG A 28 3.160 3.085 -7.876 1.00 0.00 C ATOM 458 CD ARG A 28 3.603 3.427 -9.302 1.00 0.00 C ATOM 459 NE ARG A 28 4.006 4.860 -9.250 1.00 0.00 N ATOM 460 CZ ARG A 28 4.312 5.495 -10.353 1.00 0.00 C ATOM 461 NH1 ARG A 28 4.271 4.877 -11.502 1.00 0.00 N ATOM 462 NH2 ARG A 28 4.660 6.751 -10.304 1.00 0.00 N ATOM 0 H ARG A 28 2.723 0.416 -6.617 1.00 0.00 H new ATOM 0 HA ARG A 28 1.268 2.953 -5.893 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.926 1.416 -8.480 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.077 2.949 -8.440 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.065 3.996 -7.285 1.00 0.00 H new ATOM 0 HG3 ARG A 28 3.913 2.466 -7.388 1.00 0.00 H new ATOM 0 HD2 ARG A 28 4.433 2.795 -9.619 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.793 3.271 -10.015 1.00 0.00 H new ATOM 0 HE ARG A 28 4.044 5.347 -8.354 1.00 0.00 H new ATOM 0 HH11 ARG A 28 4.000 3.895 -11.543 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.510 5.376 -12.359 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.693 7.236 -9.408 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.899 7.248 -11.162 1.00 0.00 H new ATOM 476 N LEU A 29 -0.096 0.108 -6.307 1.00 0.00 N ATOM 477 CA LEU A 29 -1.413 -0.594 -6.323 1.00 0.00 C ATOM 478 C LEU A 29 -2.078 -0.547 -4.942 1.00 0.00 C ATOM 479 O LEU A 29 -3.279 -0.398 -4.828 1.00 0.00 O ATOM 480 CB LEU A 29 -1.081 -2.042 -6.692 1.00 0.00 C ATOM 481 CG LEU A 29 -1.409 -2.296 -8.165 1.00 0.00 C ATOM 482 CD1 LEU A 29 -1.295 -3.793 -8.458 1.00 0.00 C ATOM 483 CD2 LEU A 29 -2.837 -1.833 -8.457 1.00 0.00 C ATOM 0 H LEU A 29 0.710 -0.490 -6.127 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.108 -0.130 -7.023 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.025 -2.240 -6.507 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.649 -2.726 -6.061 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.710 -1.744 -8.793 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.528 -3.977 -9.507 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.280 -4.129 -8.248 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -1.996 -4.341 -7.829 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.071 -2.014 -9.506 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -3.535 -2.387 -7.829 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.925 -0.768 -8.244 1.00 0.00 H new ATOM 495 N CYS A 30 -1.315 -0.696 -3.895 1.00 0.00 N ATOM 496 CA CYS A 30 -1.919 -0.685 -2.528 1.00 0.00 C ATOM 497 C CYS A 30 -0.872 -0.293 -1.477 1.00 0.00 C ATOM 498 O CYS A 30 -0.415 -1.125 -0.719 1.00 0.00 O ATOM 499 CB CYS A 30 -2.374 -2.129 -2.314 1.00 0.00 C ATOM 500 SG CYS A 30 -4.088 -2.331 -2.864 1.00 0.00 S ATOM 0 H CYS A 30 -0.304 -0.825 -3.923 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.733 0.034 -2.435 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.725 -2.808 -2.866 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.289 -2.393 -1.260 1.00 0.00 H new ATOM 505 N PRO A 31 -0.527 0.968 -1.469 1.00 0.00 N ATOM 506 CA PRO A 31 0.474 1.478 -0.506 1.00 0.00 C ATOM 507 C PRO A 31 -0.173 1.750 0.858 1.00 0.00 C ATOM 508 O PRO A 31 0.494 2.096 1.813 1.00 0.00 O ATOM 509 CB PRO A 31 0.943 2.781 -1.144 1.00 0.00 C ATOM 510 CG PRO A 31 -0.191 3.231 -2.015 1.00 0.00 C ATOM 511 CD PRO A 31 -1.032 2.022 -2.350 1.00 0.00 C ATOM 0 HA PRO A 31 1.285 0.773 -0.321 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.175 3.528 -0.385 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.850 2.628 -1.729 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.791 3.982 -1.501 1.00 0.00 H new ATOM 0 HG3 PRO A 31 0.189 3.695 -2.925 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -2.090 2.214 -2.173 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -0.929 1.745 -3.399 1.00 0.00 H new ATOM 519 N ARG A 32 -1.468 1.606 0.956 1.00 0.00 N ATOM 520 CA ARG A 32 -2.155 1.869 2.257 1.00 0.00 C ATOM 521 C ARG A 32 -1.993 0.678 3.206 1.00 0.00 C ATOM 522 O ARG A 32 -2.037 0.822 4.412 1.00 0.00 O ATOM 523 CB ARG A 32 -3.628 2.057 1.898 1.00 0.00 C ATOM 524 CG ARG A 32 -3.798 3.356 1.113 1.00 0.00 C ATOM 525 CD ARG A 32 -4.454 4.410 2.008 1.00 0.00 C ATOM 526 NE ARG A 32 -5.916 4.246 1.790 1.00 0.00 N ATOM 527 CZ ARG A 32 -6.756 5.095 2.320 1.00 0.00 C ATOM 528 NH1 ARG A 32 -6.316 6.095 3.032 1.00 0.00 N ATOM 529 NH2 ARG A 32 -8.039 4.943 2.132 1.00 0.00 N ATOM 0 H ARG A 32 -2.080 1.318 0.193 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.738 2.738 2.765 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -3.980 1.213 1.305 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -4.234 2.085 2.804 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.829 3.712 0.764 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -4.411 3.182 0.229 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.192 4.257 3.055 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.126 5.414 1.741 1.00 0.00 H new ATOM 0 HE ARG A 32 -6.263 3.470 1.226 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.314 6.216 3.176 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -6.974 6.756 3.444 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.384 4.163 1.572 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.697 5.604 2.545 1.00 0.00 H new ATOM 543 N SER A 33 -1.821 -0.497 2.671 1.00 0.00 N ATOM 544 CA SER A 33 -1.674 -1.698 3.543 1.00 0.00 C ATOM 545 C SER A 33 -0.257 -1.783 4.123 1.00 0.00 C ATOM 546 O SER A 33 -0.060 -1.693 5.319 1.00 0.00 O ATOM 547 CB SER A 33 -1.945 -2.887 2.623 1.00 0.00 C ATOM 548 OG SER A 33 -3.293 -3.306 2.786 1.00 0.00 O ATOM 0 H SER A 33 -1.776 -0.680 1.669 1.00 0.00 H new ATOM 0 HA SER A 33 -2.355 -1.668 4.393 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.761 -2.609 1.585 1.00 0.00 H new ATOM 0 HB3 SER A 33 -1.266 -3.706 2.858 1.00 0.00 H new ATOM 0 HG SER A 33 -3.369 -3.858 3.592 1.00 0.00 H new ATOM 554 N CYS A 34 0.727 -1.969 3.287 1.00 0.00 N ATOM 555 CA CYS A 34 2.128 -2.077 3.791 1.00 0.00 C ATOM 556 C CYS A 34 2.760 -0.690 3.959 1.00 0.00 C ATOM 557 O CYS A 34 3.803 -0.544 4.564 1.00 0.00 O ATOM 558 CB CYS A 34 2.858 -2.875 2.717 1.00 0.00 C ATOM 559 SG CYS A 34 4.013 -4.032 3.495 1.00 0.00 S ATOM 0 H CYS A 34 0.623 -2.051 2.276 1.00 0.00 H new ATOM 0 HA CYS A 34 2.178 -2.553 4.770 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.140 -3.420 2.104 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.397 -2.200 2.052 1.00 0.00 H new ATOM 564 N ASP A 35 2.138 0.328 3.427 1.00 0.00 N ATOM 565 CA ASP A 35 2.699 1.707 3.553 1.00 0.00 C ATOM 566 C ASP A 35 3.940 1.863 2.672 1.00 0.00 C ATOM 567 O ASP A 35 5.045 2.006 3.159 1.00 0.00 O ATOM 568 CB ASP A 35 3.067 1.867 5.030 1.00 0.00 C ATOM 569 CG ASP A 35 2.975 3.343 5.418 1.00 0.00 C ATOM 570 OD1 ASP A 35 1.896 3.771 5.792 1.00 0.00 O ATOM 571 OD2 ASP A 35 3.986 4.023 5.333 1.00 0.00 O ATOM 0 H ASP A 35 1.262 0.265 2.908 1.00 0.00 H new ATOM 0 HA ASP A 35 1.984 2.464 3.231 1.00 0.00 H new ATOM 0 HB2 ASP A 35 2.395 1.274 5.650 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.076 1.495 5.207 1.00 0.00 H new ATOM 576 N PHE A 36 3.765 1.853 1.381 1.00 0.00 N ATOM 577 CA PHE A 36 4.933 2.019 0.471 1.00 0.00 C ATOM 578 C PHE A 36 5.276 3.505 0.341 1.00 0.00 C ATOM 579 O PHE A 36 6.123 3.890 -0.440 1.00 0.00 O ATOM 580 CB PHE A 36 4.479 1.455 -0.873 1.00 0.00 C ATOM 581 CG PHE A 36 4.615 -0.048 -0.857 1.00 0.00 C ATOM 582 CD1 PHE A 36 3.569 -0.846 -0.379 1.00 0.00 C ATOM 583 CD2 PHE A 36 5.793 -0.646 -1.320 1.00 0.00 C ATOM 584 CE1 PHE A 36 3.699 -2.236 -0.367 1.00 0.00 C ATOM 585 CE2 PHE A 36 5.923 -2.039 -1.308 1.00 0.00 C ATOM 586 CZ PHE A 36 4.875 -2.834 -0.831 1.00 0.00 C ATOM 0 H PHE A 36 2.865 1.737 0.916 1.00 0.00 H new ATOM 0 HA PHE A 36 5.824 1.510 0.839 1.00 0.00 H new ATOM 0 HB2 PHE A 36 3.444 1.736 -1.067 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.080 1.877 -1.679 1.00 0.00 H new ATOM 0 HD1 PHE A 36 2.661 -0.386 -0.019 1.00 0.00 H new ATOM 0 HD2 PHE A 36 6.602 -0.032 -1.687 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.890 -2.850 0.001 1.00 0.00 H new ATOM 0 HE2 PHE A 36 6.831 -2.500 -1.667 1.00 0.00 H new ATOM 0 HZ PHE A 36 4.974 -3.909 -0.821 1.00 0.00 H new ATOM 596 N CYS A 37 4.625 4.342 1.103 1.00 0.00 N ATOM 597 CA CYS A 37 4.915 5.802 1.022 1.00 0.00 C ATOM 598 C CYS A 37 6.360 6.078 1.443 1.00 0.00 C ATOM 599 O CYS A 37 6.633 6.355 2.594 1.00 0.00 O ATOM 600 CB CYS A 37 3.940 6.456 2.000 1.00 0.00 C ATOM 601 SG CYS A 37 2.320 6.611 1.213 1.00 0.00 S ATOM 602 OXT CYS A 37 7.307 6.012 0.547 1.00 0.00 O ATOM 0 H CYS A 37 3.906 4.078 1.777 1.00 0.00 H new ATOM 0 HA CYS A 37 4.798 6.189 0.010 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.861 5.857 2.907 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.308 7.438 2.297 1.00 0.00 H new ATOM 0 HG CYS A 37 1.486 7.165 2.042 1.00 0.00 H new