USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=7 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= 0.19 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -120:sc= 0 (180deg=-0.00348) USER MOD Single : A 23 GLN :FLIP amide:sc= 0 F(o=-0.56,f=0) USER MOD Single : A 26 MET CE :methyl 151:sc= -5.07! (180deg=-9.36!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 120:sc= 0 USER MOD Single : A 37 CYS SG : rot 34:sc= 0.112 USER MOD ----------------------------------------------------------------- ATOM 39 N LEU A 4 -1.876 5.966 -2.294 1.00 0.00 N ATOM 40 CA LEU A 4 -3.233 5.495 -1.903 1.00 0.00 C ATOM 41 C LEU A 4 -3.556 4.182 -2.609 1.00 0.00 C ATOM 42 O LEU A 4 -3.128 3.934 -3.719 1.00 0.00 O ATOM 43 CB LEU A 4 -4.188 6.605 -2.348 1.00 0.00 C ATOM 44 CG LEU A 4 -4.168 6.726 -3.875 1.00 0.00 C ATOM 45 CD1 LEU A 4 -5.595 6.921 -4.391 1.00 0.00 C ATOM 46 CD2 LEU A 4 -3.313 7.928 -4.284 1.00 0.00 C ATOM 0 HA LEU A 4 -3.313 5.304 -0.833 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.199 6.387 -2.005 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.895 7.552 -1.895 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.746 5.817 -4.303 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.580 7.007 -5.477 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.206 6.066 -4.103 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.017 7.829 -3.961 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.300 8.012 -5.371 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.734 8.837 -3.854 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.295 7.792 -3.918 1.00 0.00 H new ATOM 58 N ASP A 5 -4.308 3.337 -1.970 1.00 0.00 N ATOM 59 CA ASP A 5 -4.666 2.042 -2.600 1.00 0.00 C ATOM 60 C ASP A 5 -5.785 2.264 -3.612 1.00 0.00 C ATOM 61 O ASP A 5 -6.690 3.044 -3.386 1.00 0.00 O ATOM 62 CB ASP A 5 -5.139 1.163 -1.446 1.00 0.00 C ATOM 63 CG ASP A 5 -6.375 1.792 -0.800 1.00 0.00 C ATOM 64 OD1 ASP A 5 -6.285 2.936 -0.387 1.00 0.00 O ATOM 65 OD2 ASP A 5 -7.391 1.120 -0.729 1.00 0.00 O ATOM 0 H ASP A 5 -4.691 3.487 -1.037 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.835 1.584 -3.136 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.375 0.163 -1.809 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.345 1.055 -0.708 1.00 0.00 H new ATOM 70 N ARG A 6 -5.734 1.597 -4.728 1.00 0.00 N ATOM 71 CA ARG A 6 -6.809 1.797 -5.743 1.00 0.00 C ATOM 72 C ARG A 6 -7.724 0.573 -5.796 1.00 0.00 C ATOM 73 O ARG A 6 -8.658 0.516 -6.572 1.00 0.00 O ATOM 74 CB ARG A 6 -6.081 1.991 -7.071 1.00 0.00 C ATOM 75 CG ARG A 6 -5.032 0.896 -7.242 1.00 0.00 C ATOM 76 CD ARG A 6 -4.597 0.836 -8.708 1.00 0.00 C ATOM 77 NE ARG A 6 -4.732 -0.596 -9.090 1.00 0.00 N ATOM 78 CZ ARG A 6 -4.664 -0.948 -10.345 1.00 0.00 C ATOM 79 NH1 ARG A 6 -4.499 -0.042 -11.273 1.00 0.00 N ATOM 80 NH2 ARG A 6 -4.766 -2.206 -10.674 1.00 0.00 N ATOM 0 H ARG A 6 -5.006 0.930 -4.982 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.443 2.651 -5.506 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.793 1.959 -7.896 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.606 2.972 -7.097 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.172 1.098 -6.604 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.440 -0.066 -6.932 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.224 1.472 -9.332 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.571 1.182 -8.830 1.00 0.00 H new ATOM 0 HE ARG A 6 -4.878 -1.304 -8.370 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.423 0.942 -11.017 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -4.446 -0.320 -12.253 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.899 -2.913 -9.951 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.713 -2.483 -11.654 1.00 0.00 H new ATOM 94 N ILE A 7 -7.469 -0.401 -4.968 1.00 0.00 N ATOM 95 CA ILE A 7 -8.331 -1.615 -4.959 1.00 0.00 C ATOM 96 C ILE A 7 -8.442 -2.165 -3.539 1.00 0.00 C ATOM 97 O ILE A 7 -7.647 -1.853 -2.675 1.00 0.00 O ATOM 98 CB ILE A 7 -7.626 -2.624 -5.864 1.00 0.00 C ATOM 99 CG1 ILE A 7 -6.216 -2.893 -5.330 1.00 0.00 C ATOM 100 CG2 ILE A 7 -7.538 -2.064 -7.285 1.00 0.00 C ATOM 101 CD1 ILE A 7 -5.454 -3.790 -6.307 1.00 0.00 C ATOM 0 H ILE A 7 -6.701 -0.409 -4.297 1.00 0.00 H new ATOM 0 HA ILE A 7 -9.342 -1.401 -5.305 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.192 -3.556 -5.877 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -5.683 -1.952 -5.195 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -6.273 -3.371 -4.352 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.035 -2.785 -7.930 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.542 -1.876 -7.665 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.974 -1.131 -7.274 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.452 -3.978 -5.922 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.983 -4.736 -6.420 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.384 -3.296 -7.276 1.00 0.00 H new ATOM 113 N PHE A 8 -9.423 -2.983 -3.293 1.00 0.00 N ATOM 114 CA PHE A 8 -9.586 -3.558 -1.928 1.00 0.00 C ATOM 115 C PHE A 8 -8.890 -4.917 -1.847 1.00 0.00 C ATOM 116 O PHE A 8 -9.231 -5.754 -1.034 1.00 0.00 O ATOM 117 CB PHE A 8 -11.095 -3.704 -1.737 1.00 0.00 C ATOM 118 CG PHE A 8 -11.693 -4.425 -2.920 1.00 0.00 C ATOM 119 CD1 PHE A 8 -11.558 -5.814 -3.037 1.00 0.00 C ATOM 120 CD2 PHE A 8 -12.383 -3.703 -3.901 1.00 0.00 C ATOM 121 CE1 PHE A 8 -12.114 -6.479 -4.137 1.00 0.00 C ATOM 122 CE2 PHE A 8 -12.938 -4.368 -4.999 1.00 0.00 C ATOM 123 CZ PHE A 8 -12.804 -5.756 -5.118 1.00 0.00 C ATOM 0 H PHE A 8 -10.120 -3.280 -3.976 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.143 -2.931 -1.155 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -11.303 -4.256 -0.820 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -11.554 -2.721 -1.629 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -11.026 -6.371 -2.280 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -12.487 -2.632 -3.810 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -12.011 -7.550 -4.229 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -13.470 -3.810 -5.755 1.00 0.00 H new ATOM 0 HZ PHE A 8 -13.233 -6.269 -5.966 1.00 0.00 H new ATOM 133 N VAL A 9 -7.913 -5.139 -2.681 1.00 0.00 N ATOM 134 CA VAL A 9 -7.189 -6.440 -2.650 1.00 0.00 C ATOM 135 C VAL A 9 -5.873 -6.289 -1.882 1.00 0.00 C ATOM 136 O VAL A 9 -5.091 -7.213 -1.791 1.00 0.00 O ATOM 137 CB VAL A 9 -6.923 -6.785 -4.117 1.00 0.00 C ATOM 138 CG1 VAL A 9 -6.374 -8.210 -4.220 1.00 0.00 C ATOM 139 CG2 VAL A 9 -8.228 -6.686 -4.909 1.00 0.00 C ATOM 0 H VAL A 9 -7.585 -4.476 -3.383 1.00 0.00 H new ATOM 0 HA VAL A 9 -7.761 -7.221 -2.150 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.193 -6.085 -4.525 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.186 -8.453 -5.266 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.443 -8.283 -3.657 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.102 -8.911 -3.810 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.039 -6.932 -5.954 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.957 -7.385 -4.498 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.619 -5.671 -4.840 1.00 0.00 H new ATOM 149 N CYS A 10 -5.623 -5.134 -1.319 1.00 0.00 N ATOM 150 CA CYS A 10 -4.354 -4.952 -0.552 1.00 0.00 C ATOM 151 C CYS A 10 -4.341 -5.916 0.637 1.00 0.00 C ATOM 152 O CYS A 10 -3.345 -6.548 0.928 1.00 0.00 O ATOM 153 CB CYS A 10 -4.348 -3.500 -0.051 1.00 0.00 C ATOM 154 SG CYS A 10 -4.851 -2.360 -1.367 1.00 0.00 S ATOM 0 H CYS A 10 -6.234 -4.318 -1.356 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.478 -5.155 -1.169 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.023 -3.401 0.799 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.351 -3.237 0.302 1.00 0.00 H new ATOM 159 N THR A 11 -5.446 -6.033 1.323 1.00 0.00 N ATOM 160 CA THR A 11 -5.509 -6.956 2.493 1.00 0.00 C ATOM 161 C THR A 11 -5.278 -8.400 2.038 1.00 0.00 C ATOM 162 O THR A 11 -4.330 -9.043 2.442 1.00 0.00 O ATOM 163 CB THR A 11 -6.924 -6.791 3.054 1.00 0.00 C ATOM 164 OG1 THR A 11 -7.418 -5.501 2.719 1.00 0.00 O ATOM 165 CG2 THR A 11 -6.897 -6.949 4.574 1.00 0.00 C ATOM 0 H THR A 11 -6.310 -5.528 1.123 1.00 0.00 H new ATOM 0 HA THR A 11 -4.747 -6.730 3.239 1.00 0.00 H new ATOM 0 HB THR A 11 -7.574 -7.553 2.625 1.00 0.00 H new ATOM 0 HG1 THR A 11 -8.324 -5.395 3.076 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.906 -6.831 4.970 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.520 -7.939 4.830 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.246 -6.190 5.007 1.00 0.00 H new ATOM 173 N SER A 12 -6.134 -8.912 1.195 1.00 0.00 N ATOM 174 CA SER A 12 -5.956 -10.313 0.713 1.00 0.00 C ATOM 175 C SER A 12 -4.514 -10.521 0.251 1.00 0.00 C ATOM 176 O SER A 12 -3.991 -11.617 0.280 1.00 0.00 O ATOM 177 CB SER A 12 -6.921 -10.454 -0.463 1.00 0.00 C ATOM 178 OG SER A 12 -8.191 -10.876 0.019 1.00 0.00 O ATOM 0 H SER A 12 -6.947 -8.423 0.820 1.00 0.00 H new ATOM 0 HA SER A 12 -6.156 -11.050 1.490 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.016 -9.503 -0.987 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.534 -11.176 -1.182 1.00 0.00 H new ATOM 0 HG SER A 12 -8.813 -10.966 -0.733 1.00 0.00 H new ATOM 184 N TRP A 13 -3.868 -9.470 -0.173 1.00 0.00 N ATOM 185 CA TRP A 13 -2.459 -9.593 -0.637 1.00 0.00 C ATOM 186 C TRP A 13 -1.506 -9.540 0.560 1.00 0.00 C ATOM 187 O TRP A 13 -0.732 -10.447 0.794 1.00 0.00 O ATOM 188 CB TRP A 13 -2.236 -8.383 -1.539 1.00 0.00 C ATOM 189 CG TRP A 13 -2.810 -8.640 -2.898 1.00 0.00 C ATOM 190 CD1 TRP A 13 -3.188 -9.849 -3.376 1.00 0.00 C ATOM 191 CD2 TRP A 13 -3.067 -7.681 -3.961 1.00 0.00 C ATOM 192 NE1 TRP A 13 -3.658 -9.689 -4.668 1.00 0.00 N ATOM 193 CE2 TRP A 13 -3.604 -8.369 -5.072 1.00 0.00 C ATOM 194 CE3 TRP A 13 -2.883 -6.292 -4.064 1.00 0.00 C ATOM 195 CZ2 TRP A 13 -3.950 -7.700 -6.248 1.00 0.00 C ATOM 196 CZ3 TRP A 13 -3.232 -5.614 -5.245 1.00 0.00 C ATOM 197 CH2 TRP A 13 -3.763 -6.317 -6.333 1.00 0.00 C ATOM 0 H TRP A 13 -4.257 -8.528 -0.218 1.00 0.00 H new ATOM 0 HA TRP A 13 -2.275 -10.534 -1.156 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.703 -7.501 -1.100 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.170 -8.172 -1.620 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.132 -10.784 -2.838 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -4.002 -10.452 -5.251 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -2.471 -5.742 -3.231 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -4.359 -8.247 -7.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.090 -4.546 -5.313 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -4.028 -5.791 -7.238 1.00 0.00 H new ATOM 208 N ALA A 14 -1.557 -8.479 1.320 1.00 0.00 N ATOM 209 CA ALA A 14 -0.655 -8.364 2.502 1.00 0.00 C ATOM 210 C ALA A 14 -0.706 -9.649 3.331 1.00 0.00 C ATOM 211 O ALA A 14 0.247 -10.012 3.992 1.00 0.00 O ATOM 212 CB ALA A 14 -1.207 -7.186 3.307 1.00 0.00 C ATOM 0 H ALA A 14 -2.184 -7.688 1.174 1.00 0.00 H new ATOM 0 HA ALA A 14 0.385 -8.211 2.215 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.596 -7.035 4.197 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.185 -6.285 2.695 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.234 -7.398 3.604 1.00 0.00 H new ATOM 218 N ARG A 15 -1.812 -10.340 3.301 1.00 0.00 N ATOM 219 CA ARG A 15 -1.928 -11.602 4.084 1.00 0.00 C ATOM 220 C ARG A 15 -1.057 -12.697 3.458 1.00 0.00 C ATOM 221 O ARG A 15 -0.945 -13.789 3.980 1.00 0.00 O ATOM 222 CB ARG A 15 -3.409 -11.979 4.005 1.00 0.00 C ATOM 223 CG ARG A 15 -4.001 -12.042 5.416 1.00 0.00 C ATOM 224 CD ARG A 15 -5.215 -12.975 5.418 1.00 0.00 C ATOM 225 NE ARG A 15 -6.355 -12.125 5.866 1.00 0.00 N ATOM 226 CZ ARG A 15 -7.585 -12.495 5.624 1.00 0.00 C ATOM 227 NH1 ARG A 15 -7.824 -13.598 4.969 1.00 0.00 N ATOM 228 NH2 ARG A 15 -8.578 -11.755 6.034 1.00 0.00 N ATOM 0 H ARG A 15 -2.642 -10.084 2.767 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.592 -11.483 5.114 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.949 -11.246 3.406 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.523 -12.943 3.509 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.251 -12.401 6.121 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.295 -11.045 5.744 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.397 -13.388 4.426 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.063 -13.819 6.091 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.175 -11.253 6.363 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -7.049 -14.176 4.643 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -8.786 -13.882 4.783 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.394 -10.890 6.542 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -9.539 -12.041 5.846 1.00 0.00 H new ATOM 242 N LYS A 16 -0.438 -12.412 2.343 1.00 0.00 N ATOM 243 CA LYS A 16 0.427 -13.435 1.685 1.00 0.00 C ATOM 244 C LYS A 16 1.876 -12.944 1.620 1.00 0.00 C ATOM 245 O LYS A 16 2.776 -13.678 1.261 1.00 0.00 O ATOM 246 CB LYS A 16 -0.150 -13.596 0.276 1.00 0.00 C ATOM 247 CG LYS A 16 0.854 -14.340 -0.610 1.00 0.00 C ATOM 248 CD LYS A 16 1.038 -15.768 -0.090 1.00 0.00 C ATOM 249 CE LYS A 16 2.489 -16.210 -0.306 1.00 0.00 C ATOM 250 NZ LYS A 16 2.573 -16.575 -1.749 1.00 0.00 N ATOM 0 H LYS A 16 -0.494 -11.516 1.860 1.00 0.00 H new ATOM 0 HA LYS A 16 0.438 -14.378 2.231 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.090 -14.146 0.318 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.372 -12.618 -0.151 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.500 -14.360 -1.641 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.810 -13.817 -0.612 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.787 -15.815 0.970 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.360 -16.445 -0.609 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.186 -15.409 -0.061 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.742 -17.058 0.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.851 -17.573 -1.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.646 -16.432 -2.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.281 -15.975 -2.218 1.00 0.00 H new ATOM 264 N GLY A 17 2.111 -11.706 1.965 1.00 0.00 N ATOM 265 CA GLY A 17 3.502 -11.171 1.921 1.00 0.00 C ATOM 266 C GLY A 17 3.622 -10.148 0.789 1.00 0.00 C ATOM 267 O GLY A 17 4.655 -9.536 0.599 1.00 0.00 O ATOM 0 H GLY A 17 1.400 -11.043 2.275 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.754 -10.705 2.874 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.211 -11.985 1.766 1.00 0.00 H new ATOM 271 N PHE A 18 2.574 -9.958 0.035 1.00 0.00 N ATOM 272 CA PHE A 18 2.619 -8.975 -1.087 1.00 0.00 C ATOM 273 C PHE A 18 3.352 -7.697 -0.658 1.00 0.00 C ATOM 274 O PHE A 18 3.943 -7.011 -1.468 1.00 0.00 O ATOM 275 CB PHE A 18 1.151 -8.669 -1.381 1.00 0.00 C ATOM 276 CG PHE A 18 0.888 -8.721 -2.868 1.00 0.00 C ATOM 277 CD1 PHE A 18 1.709 -8.017 -3.756 1.00 0.00 C ATOM 278 CD2 PHE A 18 -0.192 -9.466 -3.357 1.00 0.00 C ATOM 279 CE1 PHE A 18 1.448 -8.058 -5.133 1.00 0.00 C ATOM 280 CE2 PHE A 18 -0.454 -9.504 -4.731 1.00 0.00 C ATOM 281 CZ PHE A 18 0.366 -8.801 -5.619 1.00 0.00 C ATOM 0 H PHE A 18 1.684 -10.443 0.148 1.00 0.00 H new ATOM 0 HA PHE A 18 3.150 -9.363 -1.956 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.513 -9.389 -0.867 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.894 -7.683 -0.994 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.543 -7.442 -3.381 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.824 -10.012 -2.672 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.082 -7.516 -5.819 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.290 -10.076 -5.106 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.165 -8.831 -6.680 1.00 0.00 H new ATOM 291 N CYS A 19 3.306 -7.361 0.605 1.00 0.00 N ATOM 292 CA CYS A 19 3.989 -6.117 1.069 1.00 0.00 C ATOM 293 C CYS A 19 5.504 -6.220 0.876 1.00 0.00 C ATOM 294 O CYS A 19 6.219 -5.245 0.994 1.00 0.00 O ATOM 295 CB CYS A 19 3.651 -5.993 2.554 1.00 0.00 C ATOM 296 SG CYS A 19 1.858 -5.846 2.759 1.00 0.00 S ATOM 0 H CYS A 19 2.827 -7.892 1.333 1.00 0.00 H new ATOM 0 HA CYS A 19 3.659 -5.247 0.501 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.019 -6.865 3.095 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.148 -5.121 2.979 1.00 0.00 H new ATOM 301 N ASP A 20 6.000 -7.388 0.584 1.00 0.00 N ATOM 302 CA ASP A 20 7.469 -7.543 0.388 1.00 0.00 C ATOM 303 C ASP A 20 7.747 -8.303 -0.910 1.00 0.00 C ATOM 304 O ASP A 20 8.376 -7.797 -1.819 1.00 0.00 O ATOM 305 CB ASP A 20 7.941 -8.356 1.592 1.00 0.00 C ATOM 306 CG ASP A 20 8.029 -7.451 2.821 1.00 0.00 C ATOM 307 OD1 ASP A 20 7.960 -6.244 2.650 1.00 0.00 O ATOM 308 OD2 ASP A 20 8.164 -7.978 3.913 1.00 0.00 O ATOM 0 H ASP A 20 5.454 -8.242 0.472 1.00 0.00 H new ATOM 0 HA ASP A 20 7.982 -6.584 0.314 1.00 0.00 H new ATOM 0 HB2 ASP A 20 7.250 -9.178 1.782 1.00 0.00 H new ATOM 0 HB3 ASP A 20 8.915 -8.800 1.384 1.00 0.00 H new ATOM 313 N VAL A 21 7.284 -9.518 -0.996 1.00 0.00 N ATOM 314 CA VAL A 21 7.511 -10.330 -2.225 1.00 0.00 C ATOM 315 C VAL A 21 7.294 -9.479 -3.485 1.00 0.00 C ATOM 316 O VAL A 21 8.214 -9.210 -4.231 1.00 0.00 O ATOM 317 CB VAL A 21 6.475 -11.458 -2.132 1.00 0.00 C ATOM 318 CG1 VAL A 21 6.072 -11.935 -3.532 1.00 0.00 C ATOM 319 CG2 VAL A 21 7.072 -12.631 -1.352 1.00 0.00 C ATOM 0 H VAL A 21 6.754 -9.988 -0.262 1.00 0.00 H new ATOM 0 HA VAL A 21 8.529 -10.712 -2.293 1.00 0.00 H new ATOM 0 HB VAL A 21 5.590 -11.080 -1.620 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.337 -12.735 -3.446 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.640 -11.104 -4.089 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.952 -12.306 -4.057 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.338 -13.434 -1.284 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.962 -12.995 -1.866 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.342 -12.301 -0.349 1.00 0.00 H new ATOM 329 N ARG A 22 6.079 -9.072 -3.733 1.00 0.00 N ATOM 330 CA ARG A 22 5.795 -8.261 -4.952 1.00 0.00 C ATOM 331 C ARG A 22 5.684 -6.773 -4.612 1.00 0.00 C ATOM 332 O ARG A 22 5.404 -5.968 -5.470 1.00 0.00 O ATOM 333 CB ARG A 22 4.459 -8.785 -5.473 1.00 0.00 C ATOM 334 CG ARG A 22 4.707 -9.798 -6.591 1.00 0.00 C ATOM 335 CD ARG A 22 3.688 -9.579 -7.711 1.00 0.00 C ATOM 336 NE ARG A 22 2.731 -10.714 -7.586 1.00 0.00 N ATOM 337 CZ ARG A 22 3.122 -11.932 -7.843 1.00 0.00 C ATOM 338 NH1 ARG A 22 4.359 -12.163 -8.197 1.00 0.00 N ATOM 339 NH2 ARG A 22 2.279 -12.922 -7.744 1.00 0.00 N ATOM 0 H ARG A 22 5.269 -9.266 -3.144 1.00 0.00 H new ATOM 0 HA ARG A 22 6.594 -8.351 -5.688 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.899 -9.252 -4.663 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.853 -7.959 -5.845 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.720 -9.687 -6.979 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.624 -10.813 -6.202 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.181 -8.621 -7.602 1.00 0.00 H new ATOM 0 HD3 ARG A 22 4.170 -9.575 -8.689 1.00 0.00 H new ATOM 0 HE ARG A 22 1.768 -10.539 -7.299 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.021 -11.390 -8.273 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.663 -13.116 -8.397 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.314 -12.744 -7.466 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.585 -13.874 -7.945 1.00 0.00 H new ATOM 353 N GLN A 23 5.879 -6.417 -3.365 1.00 0.00 N ATOM 354 CA GLN A 23 5.774 -4.981 -2.931 1.00 0.00 C ATOM 355 C GLN A 23 6.036 -4.000 -4.086 1.00 0.00 C ATOM 356 O GLN A 23 5.357 -3.001 -4.226 1.00 0.00 O ATOM 357 CB GLN A 23 6.853 -4.821 -1.860 1.00 0.00 C ATOM 358 CG GLN A 23 6.862 -3.377 -1.353 1.00 0.00 C ATOM 359 CD GLN A 23 8.236 -2.755 -1.608 1.00 0.00 C ATOM 360 OE1 GLN A 23 8.427 -2.038 -2.681 1.00 0.00 O flip ATOM 361 NE2 GLN A 23 9.147 -2.925 -0.821 1.00 0.00 N flip ATOM 0 H GLN A 23 6.110 -7.069 -2.615 1.00 0.00 H new ATOM 0 HA GLN A 23 4.770 -4.756 -2.571 1.00 0.00 H new ATOM 0 HB2 GLN A 23 6.664 -5.506 -1.034 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.829 -5.079 -2.271 1.00 0.00 H new ATOM 0 HG2 GLN A 23 6.089 -2.798 -1.859 1.00 0.00 H new ATOM 0 HG3 GLN A 23 6.632 -3.353 -0.288 1.00 0.00 H new ATOM 0 HE21 GLN A 23 8.998 -3.485 0.018 1.00 0.00 H new ATOM 0 HE22 GLN A 23 10.060 -2.507 -1.000 1.00 0.00 H new ATOM 370 N ARG A 24 7.016 -4.267 -4.903 1.00 0.00 N ATOM 371 CA ARG A 24 7.324 -3.340 -6.036 1.00 0.00 C ATOM 372 C ARG A 24 6.096 -3.135 -6.934 1.00 0.00 C ATOM 373 O ARG A 24 6.066 -2.243 -7.757 1.00 0.00 O ATOM 374 CB ARG A 24 8.437 -4.037 -6.821 1.00 0.00 C ATOM 375 CG ARG A 24 9.801 -3.612 -6.275 1.00 0.00 C ATOM 376 CD ARG A 24 10.850 -4.651 -6.677 1.00 0.00 C ATOM 377 NE ARG A 24 10.307 -5.947 -6.182 1.00 0.00 N ATOM 378 CZ ARG A 24 10.653 -7.070 -6.754 1.00 0.00 C ATOM 379 NH1 ARG A 24 11.502 -7.070 -7.747 1.00 0.00 N ATOM 380 NH2 ARG A 24 10.154 -8.197 -6.325 1.00 0.00 N ATOM 0 H ARG A 24 7.619 -5.087 -4.838 1.00 0.00 H new ATOM 0 HA ARG A 24 7.616 -2.352 -5.679 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.326 -5.119 -6.745 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.363 -3.783 -7.878 1.00 0.00 H new ATOM 0 HG2 ARG A 24 10.074 -2.632 -6.667 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.759 -3.521 -5.190 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.996 -4.669 -7.757 1.00 0.00 H new ATOM 0 HD3 ARG A 24 11.819 -4.430 -6.228 1.00 0.00 H new ATOM 0 HE ARG A 24 9.662 -5.958 -5.392 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.898 -6.191 -8.079 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.769 -7.949 -8.190 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.496 -8.200 -5.546 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.422 -9.075 -6.769 1.00 0.00 H new ATOM 394 N LEU A 25 5.092 -3.958 -6.796 1.00 0.00 N ATOM 395 CA LEU A 25 3.880 -3.811 -7.656 1.00 0.00 C ATOM 396 C LEU A 25 2.754 -3.104 -6.897 1.00 0.00 C ATOM 397 O LEU A 25 2.173 -2.151 -7.377 1.00 0.00 O ATOM 398 CB LEU A 25 3.469 -5.243 -8.002 1.00 0.00 C ATOM 399 CG LEU A 25 2.166 -5.220 -8.803 1.00 0.00 C ATOM 400 CD1 LEU A 25 2.319 -6.087 -10.055 1.00 0.00 C ATOM 401 CD2 LEU A 25 1.029 -5.769 -7.937 1.00 0.00 C ATOM 0 H LEU A 25 5.057 -4.726 -6.126 1.00 0.00 H new ATOM 0 HA LEU A 25 4.082 -3.210 -8.543 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.255 -5.729 -8.580 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.338 -5.825 -7.090 1.00 0.00 H new ATOM 0 HG LEU A 25 1.938 -4.196 -9.099 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.390 -6.070 -10.625 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.130 -5.697 -10.671 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.546 -7.112 -9.762 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.099 -5.754 -8.505 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.258 -6.793 -7.643 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.920 -5.151 -7.046 1.00 0.00 H new ATOM 413 N MET A 26 2.434 -3.570 -5.722 1.00 0.00 N ATOM 414 CA MET A 26 1.334 -2.927 -4.941 1.00 0.00 C ATOM 415 C MET A 26 1.866 -1.737 -4.136 1.00 0.00 C ATOM 416 O MET A 26 1.287 -1.338 -3.148 1.00 0.00 O ATOM 417 CB MET A 26 0.815 -4.023 -4.005 1.00 0.00 C ATOM 418 CG MET A 26 1.987 -4.670 -3.265 1.00 0.00 C ATOM 419 SD MET A 26 1.574 -4.840 -1.512 1.00 0.00 S ATOM 420 CE MET A 26 -0.018 -5.671 -1.732 1.00 0.00 C ATOM 0 H MET A 26 2.883 -4.365 -5.268 1.00 0.00 H new ATOM 0 HA MET A 26 0.548 -2.538 -5.589 1.00 0.00 H new ATOM 0 HB2 MET A 26 0.110 -3.599 -3.289 1.00 0.00 H new ATOM 0 HB3 MET A 26 0.274 -4.776 -4.577 1.00 0.00 H new ATOM 0 HG2 MET A 26 2.207 -5.648 -3.694 1.00 0.00 H new ATOM 0 HG3 MET A 26 2.884 -4.062 -3.381 1.00 0.00 H new ATOM 0 HE1 MET A 26 -0.215 -6.313 -0.873 1.00 0.00 H new ATOM 0 HE2 MET A 26 -0.809 -4.926 -1.817 1.00 0.00 H new ATOM 0 HE3 MET A 26 0.009 -6.276 -2.638 1.00 0.00 H new ATOM 430 N LYS A 27 2.960 -1.162 -4.555 1.00 0.00 N ATOM 431 CA LYS A 27 3.523 0.001 -3.811 1.00 0.00 C ATOM 432 C LYS A 27 2.683 1.256 -4.061 1.00 0.00 C ATOM 433 O LYS A 27 2.517 2.087 -3.192 1.00 0.00 O ATOM 434 CB LYS A 27 4.930 0.184 -4.379 1.00 0.00 C ATOM 435 CG LYS A 27 5.937 0.304 -3.234 1.00 0.00 C ATOM 436 CD LYS A 27 7.161 1.089 -3.712 1.00 0.00 C ATOM 437 CE LYS A 27 7.150 2.487 -3.087 1.00 0.00 C ATOM 438 NZ LYS A 27 8.471 3.082 -3.441 1.00 0.00 N ATOM 0 H LYS A 27 3.488 -1.447 -5.380 1.00 0.00 H new ATOM 0 HA LYS A 27 3.529 -0.165 -2.734 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.188 -0.662 -5.016 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.967 1.076 -5.004 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.478 0.808 -2.383 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.237 -0.687 -2.894 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.074 0.563 -3.435 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.155 1.166 -4.799 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.329 3.088 -3.479 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.018 2.435 -2.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.536 4.042 -3.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.233 2.493 -3.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.566 3.126 -4.476 1.00 0.00 H new ATOM 452 N ARG A 28 2.171 1.408 -5.250 1.00 0.00 N ATOM 453 CA ARG A 28 1.364 2.622 -5.567 1.00 0.00 C ATOM 454 C ARG A 28 -0.145 2.336 -5.530 1.00 0.00 C ATOM 455 O ARG A 28 -0.946 3.243 -5.435 1.00 0.00 O ATOM 456 CB ARG A 28 1.783 3.001 -6.987 1.00 0.00 C ATOM 457 CG ARG A 28 3.310 3.071 -7.087 1.00 0.00 C ATOM 458 CD ARG A 28 3.733 2.800 -8.534 1.00 0.00 C ATOM 459 NE ARG A 28 5.103 3.374 -8.658 1.00 0.00 N ATOM 460 CZ ARG A 28 5.634 3.551 -9.841 1.00 0.00 C ATOM 461 NH1 ARG A 28 4.962 3.242 -10.918 1.00 0.00 N ATOM 462 NH2 ARG A 28 6.839 4.043 -9.946 1.00 0.00 N ATOM 0 H ARG A 28 2.276 0.744 -6.017 1.00 0.00 H new ATOM 0 HA ARG A 28 1.540 3.413 -4.838 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.398 2.268 -7.696 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.349 3.964 -7.257 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.662 4.053 -6.770 1.00 0.00 H new ATOM 0 HG3 ARG A 28 3.764 2.339 -6.420 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.733 1.732 -8.750 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.045 3.268 -9.239 1.00 0.00 H new ATOM 0 HE ARG A 28 5.627 3.629 -7.821 1.00 0.00 H new ATOM 0 HH11 ARG A 28 4.019 2.861 -10.839 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.380 3.382 -11.838 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.365 4.289 -9.107 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.255 4.182 -10.867 1.00 0.00 H new ATOM 476 N LEU A 29 -0.547 1.099 -5.640 1.00 0.00 N ATOM 477 CA LEU A 29 -2.015 0.805 -5.649 1.00 0.00 C ATOM 478 C LEU A 29 -2.481 0.121 -4.357 1.00 0.00 C ATOM 479 O LEU A 29 -3.619 -0.287 -4.247 1.00 0.00 O ATOM 480 CB LEU A 29 -2.222 -0.129 -6.844 1.00 0.00 C ATOM 481 CG LEU A 29 -1.240 -1.298 -6.766 1.00 0.00 C ATOM 482 CD1 LEU A 29 -2.003 -2.616 -6.914 1.00 0.00 C ATOM 483 CD2 LEU A 29 -0.215 -1.180 -7.894 1.00 0.00 C ATOM 0 H LEU A 29 0.065 0.287 -5.723 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.595 1.725 -5.721 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.246 -0.503 -6.852 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.076 0.419 -7.775 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.729 -1.277 -5.804 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.303 -3.450 -6.858 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.736 -2.704 -6.112 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.514 -2.635 -7.877 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.485 -2.014 -7.838 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.728 -1.201 -8.855 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.330 -0.241 -7.794 1.00 0.00 H new ATOM 495 N CYS A 30 -1.630 -0.014 -3.380 1.00 0.00 N ATOM 496 CA CYS A 30 -2.068 -0.681 -2.117 1.00 0.00 C ATOM 497 C CYS A 30 -1.116 -0.332 -0.962 1.00 0.00 C ATOM 498 O CYS A 30 -0.647 -1.206 -0.260 1.00 0.00 O ATOM 499 CB CYS A 30 -2.002 -2.173 -2.443 1.00 0.00 C ATOM 500 SG CYS A 30 -3.639 -2.790 -2.924 1.00 0.00 S ATOM 0 H CYS A 30 -0.661 0.303 -3.397 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.062 -0.367 -1.798 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.290 -2.344 -3.251 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.639 -2.725 -1.576 1.00 0.00 H new ATOM 505 N PRO A 31 -0.857 0.941 -0.809 1.00 0.00 N ATOM 506 CA PRO A 31 0.055 1.415 0.266 1.00 0.00 C ATOM 507 C PRO A 31 -0.630 1.389 1.637 1.00 0.00 C ATOM 508 O PRO A 31 0.011 1.223 2.656 1.00 0.00 O ATOM 509 CB PRO A 31 0.369 2.849 -0.142 1.00 0.00 C ATOM 510 CG PRO A 31 -0.791 3.283 -0.982 1.00 0.00 C ATOM 511 CD PRO A 31 -1.379 2.048 -1.618 1.00 0.00 C ATOM 0 HA PRO A 31 0.940 0.787 0.366 1.00 0.00 H new ATOM 0 HB2 PRO A 31 0.484 3.490 0.732 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.302 2.903 -0.702 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -1.537 3.792 -0.372 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -0.468 3.990 -1.746 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -2.469 2.073 -1.603 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -1.077 1.955 -2.661 1.00 0.00 H new ATOM 519 N ARG A 32 -1.921 1.570 1.678 1.00 0.00 N ATOM 520 CA ARG A 32 -2.628 1.574 2.992 1.00 0.00 C ATOM 521 C ARG A 32 -2.464 0.230 3.708 1.00 0.00 C ATOM 522 O ARG A 32 -2.431 0.166 4.922 1.00 0.00 O ATOM 523 CB ARG A 32 -4.097 1.823 2.653 1.00 0.00 C ATOM 524 CG ARG A 32 -4.810 2.396 3.879 1.00 0.00 C ATOM 525 CD ARG A 32 -4.314 3.820 4.140 1.00 0.00 C ATOM 526 NE ARG A 32 -5.175 4.685 3.289 1.00 0.00 N ATOM 527 CZ ARG A 32 -6.438 4.843 3.579 1.00 0.00 C ATOM 528 NH1 ARG A 32 -6.950 4.252 4.626 1.00 0.00 N ATOM 529 NH2 ARG A 32 -7.191 5.593 2.823 1.00 0.00 N ATOM 0 H ARG A 32 -2.516 1.715 0.862 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.226 2.332 3.664 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.176 2.516 1.815 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -4.573 0.893 2.343 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -5.888 2.399 3.717 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -4.620 1.768 4.750 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.407 4.084 5.193 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.262 3.927 3.876 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.777 5.156 2.476 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -6.363 3.666 5.219 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.937 4.377 4.850 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -6.793 6.056 2.006 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.178 5.717 3.049 1.00 0.00 H new ATOM 543 N SER A 33 -2.371 -0.846 2.978 1.00 0.00 N ATOM 544 CA SER A 33 -2.224 -2.176 3.637 1.00 0.00 C ATOM 545 C SER A 33 -0.771 -2.412 4.067 1.00 0.00 C ATOM 546 O SER A 33 -0.500 -2.775 5.194 1.00 0.00 O ATOM 547 CB SER A 33 -2.643 -3.192 2.575 1.00 0.00 C ATOM 548 OG SER A 33 -2.893 -4.445 3.197 1.00 0.00 O ATOM 0 H SER A 33 -2.390 -0.864 1.958 1.00 0.00 H new ATOM 0 HA SER A 33 -2.830 -2.253 4.540 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.537 -2.846 2.056 1.00 0.00 H new ATOM 0 HB3 SER A 33 -1.859 -3.295 1.825 1.00 0.00 H new ATOM 0 HG SER A 33 -3.823 -4.710 3.037 1.00 0.00 H new ATOM 554 N CYS A 34 0.163 -2.217 3.178 1.00 0.00 N ATOM 555 CA CYS A 34 1.594 -2.438 3.541 1.00 0.00 C ATOM 556 C CYS A 34 2.226 -1.141 4.049 1.00 0.00 C ATOM 557 O CYS A 34 3.420 -1.063 4.262 1.00 0.00 O ATOM 558 CB CYS A 34 2.259 -2.890 2.243 1.00 0.00 C ATOM 559 SG CYS A 34 1.347 -4.299 1.566 1.00 0.00 S ATOM 0 H CYS A 34 -0.000 -1.915 2.218 1.00 0.00 H new ATOM 0 HA CYS A 34 1.709 -3.172 4.339 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.273 -2.071 1.524 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.296 -3.169 2.430 1.00 0.00 H new ATOM 564 N ASP A 35 1.436 -0.122 4.250 1.00 0.00 N ATOM 565 CA ASP A 35 1.996 1.165 4.747 1.00 0.00 C ATOM 566 C ASP A 35 3.203 1.579 3.901 1.00 0.00 C ATOM 567 O ASP A 35 4.246 1.926 4.418 1.00 0.00 O ATOM 568 CB ASP A 35 2.423 0.878 6.188 1.00 0.00 C ATOM 569 CG ASP A 35 2.338 2.162 7.015 1.00 0.00 C ATOM 570 OD1 ASP A 35 1.371 2.888 6.849 1.00 0.00 O ATOM 571 OD2 ASP A 35 3.240 2.397 7.802 1.00 0.00 O ATOM 0 H ASP A 35 0.428 -0.126 4.092 1.00 0.00 H new ATOM 0 HA ASP A 35 1.275 1.980 4.689 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.781 0.111 6.622 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.441 0.489 6.205 1.00 0.00 H new ATOM 576 N PHE A 36 3.069 1.546 2.603 1.00 0.00 N ATOM 577 CA PHE A 36 4.210 1.938 1.726 1.00 0.00 C ATOM 578 C PHE A 36 4.493 3.436 1.872 1.00 0.00 C ATOM 579 O PHE A 36 5.490 3.938 1.391 1.00 0.00 O ATOM 580 CB PHE A 36 3.754 1.613 0.302 1.00 0.00 C ATOM 581 CG PHE A 36 3.707 0.113 0.108 1.00 0.00 C ATOM 582 CD1 PHE A 36 4.689 -0.707 0.683 1.00 0.00 C ATOM 583 CD2 PHE A 36 2.679 -0.460 -0.650 1.00 0.00 C ATOM 584 CE1 PHE A 36 4.641 -2.093 0.495 1.00 0.00 C ATOM 585 CE2 PHE A 36 2.634 -1.845 -0.837 1.00 0.00 C ATOM 586 CZ PHE A 36 3.614 -2.659 -0.266 1.00 0.00 C ATOM 0 H PHE A 36 2.220 1.265 2.112 1.00 0.00 H new ATOM 0 HA PHE A 36 5.129 1.412 1.985 1.00 0.00 H new ATOM 0 HB2 PHE A 36 2.770 2.044 0.119 1.00 0.00 H new ATOM 0 HB3 PHE A 36 4.437 2.061 -0.420 1.00 0.00 H new ATOM 0 HD1 PHE A 36 5.482 -0.269 1.271 1.00 0.00 H new ATOM 0 HD2 PHE A 36 1.920 0.169 -1.091 1.00 0.00 H new ATOM 0 HE1 PHE A 36 5.397 -2.725 0.938 1.00 0.00 H new ATOM 0 HE2 PHE A 36 1.841 -2.285 -1.423 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.579 -3.728 -0.413 1.00 0.00 H new ATOM 596 N CYS A 37 3.626 4.154 2.532 1.00 0.00 N ATOM 597 CA CYS A 37 3.850 5.619 2.709 1.00 0.00 C ATOM 598 C CYS A 37 3.290 6.084 4.056 1.00 0.00 C ATOM 599 O CYS A 37 3.088 7.263 4.273 1.00 0.00 O ATOM 600 CB CYS A 37 3.090 6.278 1.559 1.00 0.00 C ATOM 601 SG CYS A 37 4.240 6.665 0.216 1.00 0.00 S ATOM 602 OXT CYS A 37 3.027 5.200 4.979 1.00 0.00 O ATOM 0 H CYS A 37 2.773 3.791 2.956 1.00 0.00 H new ATOM 0 HA CYS A 37 4.909 5.877 2.700 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.305 5.612 1.199 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.601 7.188 1.907 1.00 0.00 H new ATOM 0 HG CYS A 37 5.166 5.754 0.162 1.00 0.00 H new