USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=6 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 Set 1.1: A 26 MET CE :methyl -133:sc= -2.09 (180deg=-5.35!) USER MOD Set 1.2: A 33 SER OG : rot 110:sc= -4.43! USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0699 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= -0.0975 K(o=-0.098,f=-1.1) USER MOD Single : A 27 LYS NZ :NH3+ -126:sc= 0 (180deg=-0.0473) USER MOD Single : A 37 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N LEU A 4 -2.526 6.189 -0.555 1.00 0.00 N ATOM 40 CA LEU A 4 -3.772 5.405 -0.323 1.00 0.00 C ATOM 41 C LEU A 4 -3.859 4.234 -1.306 1.00 0.00 C ATOM 42 O LEU A 4 -3.255 4.240 -2.361 1.00 0.00 O ATOM 43 CB LEU A 4 -4.923 6.408 -0.513 1.00 0.00 C ATOM 44 CG LEU A 4 -5.434 6.396 -1.959 1.00 0.00 C ATOM 45 CD1 LEU A 4 -6.726 5.579 -2.034 1.00 0.00 C ATOM 46 CD2 LEU A 4 -5.715 7.830 -2.409 1.00 0.00 C ATOM 0 HA LEU A 4 -3.806 4.959 0.671 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.739 6.162 0.166 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.583 7.410 -0.253 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.681 5.950 -2.609 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.091 5.569 -3.061 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.530 4.557 -1.709 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.479 6.028 -1.386 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.078 7.824 -3.437 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.470 8.274 -1.760 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.797 8.416 -2.352 1.00 0.00 H new ATOM 58 N ASP A 5 -4.600 3.228 -0.949 1.00 0.00 N ATOM 59 CA ASP A 5 -4.738 2.037 -1.829 1.00 0.00 C ATOM 60 C ASP A 5 -5.428 2.401 -3.144 1.00 0.00 C ATOM 61 O ASP A 5 -6.020 3.453 -3.279 1.00 0.00 O ATOM 62 CB ASP A 5 -5.601 1.076 -1.021 1.00 0.00 C ATOM 63 CG ASP A 5 -6.903 1.773 -0.627 1.00 0.00 C ATOM 64 OD1 ASP A 5 -7.670 2.099 -1.518 1.00 0.00 O ATOM 65 OD2 ASP A 5 -7.113 1.967 0.559 1.00 0.00 O ATOM 0 H ASP A 5 -5.123 3.178 -0.075 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.773 1.611 -2.102 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.817 0.183 -1.607 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.065 0.751 -0.129 1.00 0.00 H new ATOM 70 N ARG A 6 -5.361 1.534 -4.118 1.00 0.00 N ATOM 71 CA ARG A 6 -6.017 1.830 -5.425 1.00 0.00 C ATOM 72 C ARG A 6 -7.234 0.925 -5.628 1.00 0.00 C ATOM 73 O ARG A 6 -8.000 1.099 -6.556 1.00 0.00 O ATOM 74 CB ARG A 6 -4.951 1.535 -6.480 1.00 0.00 C ATOM 75 CG ARG A 6 -4.226 2.830 -6.851 1.00 0.00 C ATOM 76 CD ARG A 6 -5.129 3.675 -7.752 1.00 0.00 C ATOM 77 NE ARG A 6 -4.197 4.426 -8.641 1.00 0.00 N ATOM 78 CZ ARG A 6 -3.614 5.515 -8.214 1.00 0.00 C ATOM 79 NH1 ARG A 6 -3.821 5.942 -6.997 1.00 0.00 N ATOM 80 NH2 ARG A 6 -2.813 6.177 -9.004 1.00 0.00 N ATOM 0 H ARG A 6 -4.882 0.635 -4.066 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.374 2.858 -5.481 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.239 0.804 -6.098 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.412 1.098 -7.366 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.968 3.387 -5.950 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -3.291 2.603 -7.364 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.806 3.047 -8.331 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -5.747 4.354 -7.165 1.00 0.00 H new ATOM 0 HE ARG A 6 -4.014 4.089 -9.586 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.441 5.425 -6.374 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.363 6.793 -6.670 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -2.643 5.844 -9.953 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -2.357 7.027 -8.672 1.00 0.00 H new ATOM 94 N ILE A 7 -7.418 -0.045 -4.773 1.00 0.00 N ATOM 95 CA ILE A 7 -8.588 -0.959 -4.927 1.00 0.00 C ATOM 96 C ILE A 7 -9.078 -1.435 -3.558 1.00 0.00 C ATOM 97 O ILE A 7 -8.794 -0.832 -2.542 1.00 0.00 O ATOM 98 CB ILE A 7 -8.063 -2.136 -5.746 1.00 0.00 C ATOM 99 CG1 ILE A 7 -6.791 -2.688 -5.066 1.00 0.00 C ATOM 100 CG2 ILE A 7 -7.768 -1.659 -7.175 1.00 0.00 C ATOM 101 CD1 ILE A 7 -5.671 -2.925 -6.087 1.00 0.00 C ATOM 0 H ILE A 7 -6.812 -0.244 -3.977 1.00 0.00 H new ATOM 0 HA ILE A 7 -9.433 -0.468 -5.410 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.804 -2.934 -5.796 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -6.450 -1.987 -4.305 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -7.025 -3.623 -4.556 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.392 -2.494 -7.767 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.683 -1.276 -7.627 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.019 -0.868 -7.147 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.790 -3.313 -5.577 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -6.005 -3.646 -6.833 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.421 -1.984 -6.578 1.00 0.00 H new ATOM 113 N PHE A 8 -9.817 -2.511 -3.524 1.00 0.00 N ATOM 114 CA PHE A 8 -10.327 -3.021 -2.219 1.00 0.00 C ATOM 115 C PHE A 8 -9.815 -4.440 -1.958 1.00 0.00 C ATOM 116 O PHE A 8 -10.447 -5.219 -1.272 1.00 0.00 O ATOM 117 CB PHE A 8 -11.848 -3.020 -2.364 1.00 0.00 C ATOM 118 CG PHE A 8 -12.387 -1.657 -2.001 1.00 0.00 C ATOM 119 CD1 PHE A 8 -12.180 -1.140 -0.717 1.00 0.00 C ATOM 120 CD2 PHE A 8 -13.092 -0.910 -2.952 1.00 0.00 C ATOM 121 CE1 PHE A 8 -12.679 0.125 -0.384 1.00 0.00 C ATOM 122 CE2 PHE A 8 -13.591 0.354 -2.619 1.00 0.00 C ATOM 123 CZ PHE A 8 -13.385 0.872 -1.335 1.00 0.00 C ATOM 0 H PHE A 8 -10.089 -3.058 -4.341 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.993 -2.409 -1.381 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -12.127 -3.272 -3.387 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -12.286 -3.780 -1.717 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -11.636 -1.716 0.016 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -13.251 -1.309 -3.943 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -12.519 0.525 0.607 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -14.135 0.930 -3.353 1.00 0.00 H new ATOM 0 HZ PHE A 8 -13.770 1.848 -1.078 1.00 0.00 H new ATOM 133 N VAL A 9 -8.675 -4.780 -2.494 1.00 0.00 N ATOM 134 CA VAL A 9 -8.125 -6.149 -2.268 1.00 0.00 C ATOM 135 C VAL A 9 -6.696 -6.059 -1.731 1.00 0.00 C ATOM 136 O VAL A 9 -6.000 -7.050 -1.622 1.00 0.00 O ATOM 137 CB VAL A 9 -8.141 -6.822 -3.640 1.00 0.00 C ATOM 138 CG1 VAL A 9 -7.204 -6.071 -4.587 1.00 0.00 C ATOM 139 CG2 VAL A 9 -7.668 -8.272 -3.498 1.00 0.00 C ATOM 0 H VAL A 9 -8.101 -4.172 -3.078 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.707 -6.710 -1.537 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.154 -6.806 -4.043 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.215 -6.551 -5.566 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.538 -5.038 -4.685 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -6.191 -6.088 -4.186 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -7.678 -8.755 -4.475 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -6.655 -8.287 -3.096 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.334 -8.807 -2.821 1.00 0.00 H new ATOM 149 N CYS A 10 -6.255 -4.879 -1.394 1.00 0.00 N ATOM 150 CA CYS A 10 -4.871 -4.724 -0.860 1.00 0.00 C ATOM 151 C CYS A 10 -4.672 -5.640 0.350 1.00 0.00 C ATOM 152 O CYS A 10 -3.644 -6.269 0.504 1.00 0.00 O ATOM 153 CB CYS A 10 -4.765 -3.256 -0.446 1.00 0.00 C ATOM 154 SG CYS A 10 -5.248 -2.197 -1.834 1.00 0.00 S ATOM 0 H CYS A 10 -6.792 -4.015 -1.465 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.111 -4.993 -1.594 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.408 -3.063 0.413 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.745 -3.027 -0.139 1.00 0.00 H new ATOM 159 N THR A 11 -5.651 -5.722 1.212 1.00 0.00 N ATOM 160 CA THR A 11 -5.519 -6.599 2.411 1.00 0.00 C ATOM 161 C THR A 11 -5.230 -8.039 1.983 1.00 0.00 C ATOM 162 O THR A 11 -4.260 -8.638 2.402 1.00 0.00 O ATOM 163 CB THR A 11 -6.873 -6.510 3.117 1.00 0.00 C ATOM 164 OG1 THR A 11 -7.329 -5.165 3.091 1.00 0.00 O ATOM 165 CG2 THR A 11 -6.731 -6.975 4.567 1.00 0.00 C ATOM 0 H THR A 11 -6.536 -5.220 1.137 1.00 0.00 H new ATOM 0 HA THR A 11 -4.700 -6.291 3.061 1.00 0.00 H new ATOM 0 HB THR A 11 -7.592 -7.150 2.605 1.00 0.00 H new ATOM 0 HG1 THR A 11 -8.197 -5.105 3.541 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.698 -6.910 5.066 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.382 -8.007 4.585 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.012 -6.339 5.084 1.00 0.00 H new ATOM 173 N SER A 12 -6.064 -8.599 1.150 1.00 0.00 N ATOM 174 CA SER A 12 -5.829 -10.000 0.695 1.00 0.00 C ATOM 175 C SER A 12 -4.387 -10.159 0.212 1.00 0.00 C ATOM 176 O SER A 12 -3.827 -11.236 0.237 1.00 0.00 O ATOM 177 CB SER A 12 -6.803 -10.213 -0.463 1.00 0.00 C ATOM 178 OG SER A 12 -8.132 -10.243 0.040 1.00 0.00 O ATOM 0 H SER A 12 -6.895 -8.150 0.766 1.00 0.00 H new ATOM 0 HA SER A 12 -5.983 -10.724 1.495 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.697 -9.412 -1.194 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.576 -11.147 -0.977 1.00 0.00 H new ATOM 0 HG SER A 12 -8.759 -10.378 -0.701 1.00 0.00 H new ATOM 184 N TRP A 13 -3.784 -9.089 -0.227 1.00 0.00 N ATOM 185 CA TRP A 13 -2.379 -9.171 -0.713 1.00 0.00 C ATOM 186 C TRP A 13 -1.409 -9.101 0.469 1.00 0.00 C ATOM 187 O TRP A 13 -0.494 -9.892 0.580 1.00 0.00 O ATOM 188 CB TRP A 13 -2.205 -7.955 -1.625 1.00 0.00 C ATOM 189 CG TRP A 13 -2.828 -8.228 -2.959 1.00 0.00 C ATOM 190 CD1 TRP A 13 -3.240 -9.443 -3.394 1.00 0.00 C ATOM 191 CD2 TRP A 13 -3.118 -7.289 -4.034 1.00 0.00 C ATOM 192 NE1 TRP A 13 -3.760 -9.308 -4.668 1.00 0.00 N ATOM 193 CE2 TRP A 13 -3.709 -8.000 -5.105 1.00 0.00 C ATOM 194 CE3 TRP A 13 -2.929 -5.902 -4.182 1.00 0.00 C ATOM 195 CZ2 TRP A 13 -4.097 -7.358 -6.282 1.00 0.00 C ATOM 196 CZ3 TRP A 13 -3.319 -5.254 -5.365 1.00 0.00 C ATOM 197 CH2 TRP A 13 -3.901 -5.981 -6.413 1.00 0.00 C ATOM 0 H TRP A 13 -4.204 -8.161 -0.270 1.00 0.00 H new ATOM 0 HA TRP A 13 -2.174 -10.105 -1.237 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.667 -7.079 -1.170 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.146 -7.729 -1.747 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.173 -10.366 -2.837 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -4.135 -10.081 -5.218 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -2.481 -5.333 -3.381 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -4.546 -7.922 -7.086 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.170 -4.189 -5.468 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -4.198 -5.477 -7.321 1.00 0.00 H new ATOM 208 N ALA A 14 -1.602 -8.161 1.353 1.00 0.00 N ATOM 209 CA ALA A 14 -0.690 -8.045 2.526 1.00 0.00 C ATOM 210 C ALA A 14 -0.741 -9.326 3.364 1.00 0.00 C ATOM 211 O ALA A 14 0.098 -9.557 4.211 1.00 0.00 O ATOM 212 CB ALA A 14 -1.221 -6.857 3.329 1.00 0.00 C ATOM 0 H ALA A 14 -2.351 -7.469 1.314 1.00 0.00 H new ATOM 0 HA ALA A 14 0.348 -7.901 2.228 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.599 -6.708 4.212 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.195 -5.959 2.711 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.247 -7.056 3.637 1.00 0.00 H new ATOM 218 N ARG A 15 -1.719 -10.160 3.133 1.00 0.00 N ATOM 219 CA ARG A 15 -1.820 -11.425 3.915 1.00 0.00 C ATOM 220 C ARG A 15 -1.233 -12.590 3.112 1.00 0.00 C ATOM 221 O ARG A 15 -1.150 -13.705 3.588 1.00 0.00 O ATOM 222 CB ARG A 15 -3.319 -11.634 4.145 1.00 0.00 C ATOM 223 CG ARG A 15 -3.544 -12.238 5.532 1.00 0.00 C ATOM 224 CD ARG A 15 -3.696 -11.112 6.559 1.00 0.00 C ATOM 225 NE ARG A 15 -3.428 -11.750 7.878 1.00 0.00 N ATOM 226 CZ ARG A 15 -4.350 -12.476 8.455 1.00 0.00 C ATOM 227 NH1 ARG A 15 -5.505 -12.656 7.872 1.00 0.00 N ATOM 228 NH2 ARG A 15 -4.115 -13.024 9.617 1.00 0.00 N ATOM 0 H ARG A 15 -2.452 -10.020 2.437 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.268 -11.374 4.854 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.846 -10.684 4.061 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.727 -12.294 3.379 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.436 -12.864 5.528 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.705 -12.880 5.801 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.993 -10.302 6.363 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.697 -10.681 6.526 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.524 -11.620 8.332 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.690 -12.230 6.964 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.222 -13.223 8.325 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.213 -12.885 10.073 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.833 -13.591 10.068 1.00 0.00 H new ATOM 242 N LYS A 16 -0.825 -12.339 1.897 1.00 0.00 N ATOM 243 CA LYS A 16 -0.244 -13.433 1.067 1.00 0.00 C ATOM 244 C LYS A 16 1.222 -13.132 0.739 1.00 0.00 C ATOM 245 O LYS A 16 1.871 -13.868 0.023 1.00 0.00 O ATOM 246 CB LYS A 16 -1.089 -13.451 -0.209 1.00 0.00 C ATOM 247 CG LYS A 16 -1.042 -14.848 -0.833 1.00 0.00 C ATOM 248 CD LYS A 16 -1.252 -14.740 -2.344 1.00 0.00 C ATOM 249 CE LYS A 16 -2.592 -14.060 -2.627 1.00 0.00 C ATOM 250 NZ LYS A 16 -2.261 -12.912 -3.517 1.00 0.00 N ATOM 0 H LYS A 16 -0.869 -11.426 1.444 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.260 -14.394 1.581 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.119 -13.178 0.020 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.714 -12.712 -0.917 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.083 -15.320 -0.621 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.813 -15.481 -0.392 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.440 -14.169 -2.794 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.233 -15.732 -2.796 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.288 -14.746 -3.110 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.065 -13.721 -1.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.132 -12.395 -3.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.602 -12.273 -3.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.818 -13.265 -4.389 1.00 0.00 H new ATOM 264 N GLY A 17 1.749 -12.055 1.257 1.00 0.00 N ATOM 265 CA GLY A 17 3.172 -11.711 0.973 1.00 0.00 C ATOM 266 C GLY A 17 3.248 -10.862 -0.295 1.00 0.00 C ATOM 267 O GLY A 17 4.028 -11.125 -1.186 1.00 0.00 O ATOM 0 H GLY A 17 1.256 -11.400 1.864 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.600 -11.166 1.814 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.760 -12.621 0.850 1.00 0.00 H new ATOM 271 N PHE A 18 2.440 -9.847 -0.379 1.00 0.00 N ATOM 272 CA PHE A 18 2.453 -8.970 -1.584 1.00 0.00 C ATOM 273 C PHE A 18 3.198 -7.674 -1.264 1.00 0.00 C ATOM 274 O PHE A 18 3.883 -7.116 -2.096 1.00 0.00 O ATOM 275 CB PHE A 18 0.980 -8.695 -1.856 1.00 0.00 C ATOM 276 CG PHE A 18 0.722 -8.598 -3.342 1.00 0.00 C ATOM 277 CD1 PHE A 18 1.102 -9.643 -4.192 1.00 0.00 C ATOM 278 CD2 PHE A 18 0.084 -7.466 -3.867 1.00 0.00 C ATOM 279 CE1 PHE A 18 0.845 -9.556 -5.566 1.00 0.00 C ATOM 280 CE2 PHE A 18 -0.169 -7.379 -5.242 1.00 0.00 C ATOM 281 CZ PHE A 18 0.210 -8.425 -6.091 1.00 0.00 C ATOM 0 H PHE A 18 1.765 -9.583 0.339 1.00 0.00 H new ATOM 0 HA PHE A 18 2.953 -9.420 -2.442 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.371 -9.491 -1.427 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.682 -7.767 -1.368 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.593 -10.516 -3.789 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.213 -6.661 -3.211 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.137 -10.363 -6.221 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.657 -6.505 -5.647 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.012 -8.359 -7.151 1.00 0.00 H new ATOM 291 N CYS A 19 3.078 -7.202 -0.053 1.00 0.00 N ATOM 292 CA CYS A 19 3.789 -5.950 0.333 1.00 0.00 C ATOM 293 C CYS A 19 5.285 -6.255 0.503 1.00 0.00 C ATOM 294 O CYS A 19 6.089 -5.373 0.732 1.00 0.00 O ATOM 295 CB CYS A 19 3.112 -5.500 1.651 1.00 0.00 C ATOM 296 SG CYS A 19 4.248 -5.600 3.069 1.00 0.00 S ATOM 0 H CYS A 19 2.519 -7.629 0.685 1.00 0.00 H new ATOM 0 HA CYS A 19 3.726 -5.157 -0.412 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.755 -4.476 1.544 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.239 -6.124 1.841 1.00 0.00 H new ATOM 301 N ASP A 20 5.658 -7.504 0.392 1.00 0.00 N ATOM 302 CA ASP A 20 7.092 -7.875 0.546 1.00 0.00 C ATOM 303 C ASP A 20 7.676 -8.305 -0.803 1.00 0.00 C ATOM 304 O ASP A 20 8.218 -7.503 -1.537 1.00 0.00 O ATOM 305 CB ASP A 20 7.092 -9.046 1.529 1.00 0.00 C ATOM 306 CG ASP A 20 8.500 -9.638 1.626 1.00 0.00 C ATOM 307 OD1 ASP A 20 9.377 -9.152 0.932 1.00 0.00 O ATOM 308 OD2 ASP A 20 8.676 -10.570 2.394 1.00 0.00 O ATOM 0 H ASP A 20 5.028 -8.283 0.201 1.00 0.00 H new ATOM 0 HA ASP A 20 7.699 -7.043 0.902 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.760 -8.709 2.511 1.00 0.00 H new ATOM 0 HB3 ASP A 20 6.388 -9.810 1.200 1.00 0.00 H new ATOM 313 N VAL A 21 7.574 -9.565 -1.136 1.00 0.00 N ATOM 314 CA VAL A 21 8.134 -10.031 -2.438 1.00 0.00 C ATOM 315 C VAL A 21 7.535 -9.225 -3.596 1.00 0.00 C ATOM 316 O VAL A 21 8.214 -8.913 -4.555 1.00 0.00 O ATOM 317 CB VAL A 21 7.762 -11.513 -2.548 1.00 0.00 C ATOM 318 CG1 VAL A 21 8.559 -12.320 -1.520 1.00 0.00 C ATOM 319 CG2 VAL A 21 6.268 -11.699 -2.286 1.00 0.00 C ATOM 0 H VAL A 21 7.131 -10.286 -0.567 1.00 0.00 H new ATOM 0 HA VAL A 21 9.214 -9.893 -2.487 1.00 0.00 H new ATOM 0 HB VAL A 21 7.997 -11.863 -3.553 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.293 -13.374 -1.600 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.625 -12.199 -1.710 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.327 -11.962 -0.517 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.013 -12.756 -2.366 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.027 -11.343 -1.284 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.696 -11.131 -3.020 1.00 0.00 H new ATOM 329 N ARG A 22 6.276 -8.870 -3.519 1.00 0.00 N ATOM 330 CA ARG A 22 5.671 -8.072 -4.624 1.00 0.00 C ATOM 331 C ARG A 22 5.691 -6.584 -4.260 1.00 0.00 C ATOM 332 O ARG A 22 5.213 -5.749 -5.001 1.00 0.00 O ATOM 333 CB ARG A 22 4.238 -8.588 -4.758 1.00 0.00 C ATOM 334 CG ARG A 22 4.057 -9.217 -6.142 1.00 0.00 C ATOM 335 CD ARG A 22 5.121 -10.296 -6.360 1.00 0.00 C ATOM 336 NE ARG A 22 5.715 -9.988 -7.693 1.00 0.00 N ATOM 337 CZ ARG A 22 6.357 -10.913 -8.357 1.00 0.00 C ATOM 338 NH1 ARG A 22 6.483 -12.114 -7.858 1.00 0.00 N ATOM 339 NH2 ARG A 22 6.876 -10.637 -9.523 1.00 0.00 N ATOM 0 H ARG A 22 5.649 -9.096 -2.747 1.00 0.00 H new ATOM 0 HA ARG A 22 6.217 -8.176 -5.562 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.029 -9.323 -3.981 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.530 -7.770 -4.621 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.061 -9.652 -6.227 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.138 -8.451 -6.914 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.877 -10.269 -5.575 1.00 0.00 H new ATOM 0 HD3 ARG A 22 4.681 -11.293 -6.345 1.00 0.00 H new ATOM 0 HE ARG A 22 5.620 -9.052 -8.088 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.080 -12.333 -6.947 1.00 0.00 H new ATOM 0 HH12 ARG A 22 6.985 -12.833 -8.379 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.780 -9.700 -9.915 1.00 0.00 H new ATOM 0 HH22 ARG A 22 7.377 -11.358 -10.042 1.00 0.00 H new ATOM 353 N GLN A 23 6.237 -6.260 -3.116 1.00 0.00 N ATOM 354 CA GLN A 23 6.303 -4.838 -2.664 1.00 0.00 C ATOM 355 C GLN A 23 6.474 -3.874 -3.845 1.00 0.00 C ATOM 356 O GLN A 23 5.828 -2.847 -3.913 1.00 0.00 O ATOM 357 CB GLN A 23 7.535 -4.792 -1.759 1.00 0.00 C ATOM 358 CG GLN A 23 7.758 -3.365 -1.262 1.00 0.00 C ATOM 359 CD GLN A 23 9.259 -3.093 -1.153 1.00 0.00 C ATOM 360 OE1 GLN A 23 10.048 -4.009 -1.024 1.00 0.00 O ATOM 361 NE2 GLN A 23 9.691 -1.863 -1.198 1.00 0.00 N ATOM 0 H GLN A 23 6.646 -6.931 -2.466 1.00 0.00 H new ATOM 0 HA GLN A 23 5.387 -4.530 -2.160 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.401 -5.465 -0.912 1.00 0.00 H new ATOM 0 HB3 GLN A 23 8.412 -5.138 -2.306 1.00 0.00 H new ATOM 0 HG2 GLN A 23 7.297 -2.653 -1.947 1.00 0.00 H new ATOM 0 HG3 GLN A 23 7.281 -3.228 -0.292 1.00 0.00 H new ATOM 0 HE21 GLN A 23 9.030 -1.094 -1.306 1.00 0.00 H new ATOM 0 HE22 GLN A 23 10.690 -1.670 -1.125 1.00 0.00 H new ATOM 370 N ARG A 24 7.341 -4.188 -4.766 1.00 0.00 N ATOM 371 CA ARG A 24 7.554 -3.276 -5.931 1.00 0.00 C ATOM 372 C ARG A 24 6.215 -2.840 -6.536 1.00 0.00 C ATOM 373 O ARG A 24 6.108 -1.789 -7.134 1.00 0.00 O ATOM 374 CB ARG A 24 8.347 -4.103 -6.944 1.00 0.00 C ATOM 375 CG ARG A 24 9.840 -3.998 -6.633 1.00 0.00 C ATOM 376 CD ARG A 24 10.535 -5.305 -7.020 1.00 0.00 C ATOM 377 NE ARG A 24 10.950 -5.916 -5.727 1.00 0.00 N ATOM 378 CZ ARG A 24 11.639 -7.025 -5.717 1.00 0.00 C ATOM 379 NH1 ARG A 24 11.977 -7.597 -6.840 1.00 0.00 N ATOM 380 NH2 ARG A 24 11.994 -7.562 -4.582 1.00 0.00 N ATOM 0 H ARG A 24 7.911 -5.034 -4.766 1.00 0.00 H new ATOM 0 HA ARG A 24 8.077 -2.365 -5.639 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.030 -5.145 -6.906 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.150 -3.746 -7.955 1.00 0.00 H new ATOM 0 HG2 ARG A 24 10.279 -3.164 -7.181 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.988 -3.795 -5.572 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.862 -5.963 -7.570 1.00 0.00 H new ATOM 0 HD3 ARG A 24 11.395 -5.120 -7.663 1.00 0.00 H new ATOM 0 HE ARG A 24 10.695 -5.467 -4.847 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.703 -7.178 -7.729 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.515 -8.463 -6.829 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.733 -7.115 -3.703 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.532 -8.428 -4.574 1.00 0.00 H new ATOM 394 N LEU A 25 5.198 -3.644 -6.396 1.00 0.00 N ATOM 395 CA LEU A 25 3.874 -3.280 -6.977 1.00 0.00 C ATOM 396 C LEU A 25 2.969 -2.643 -5.916 1.00 0.00 C ATOM 397 O LEU A 25 2.279 -1.678 -6.177 1.00 0.00 O ATOM 398 CB LEU A 25 3.290 -4.606 -7.460 1.00 0.00 C ATOM 399 CG LEU A 25 1.801 -4.439 -7.753 1.00 0.00 C ATOM 400 CD1 LEU A 25 1.506 -4.916 -9.176 1.00 0.00 C ATOM 401 CD2 LEU A 25 0.994 -5.273 -6.756 1.00 0.00 C ATOM 0 H LEU A 25 5.226 -4.537 -5.905 1.00 0.00 H new ATOM 0 HA LEU A 25 3.963 -2.549 -7.780 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.812 -4.938 -8.358 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.437 -5.376 -6.703 1.00 0.00 H new ATOM 0 HG LEU A 25 1.524 -3.389 -7.659 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.443 -4.797 -9.387 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.085 -4.324 -9.885 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.780 -5.967 -9.272 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.070 -5.157 -6.962 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.270 -6.323 -6.853 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.207 -4.934 -5.742 1.00 0.00 H new ATOM 413 N MET A 26 2.964 -3.173 -4.725 1.00 0.00 N ATOM 414 CA MET A 26 2.097 -2.597 -3.655 1.00 0.00 C ATOM 415 C MET A 26 2.341 -1.092 -3.515 1.00 0.00 C ATOM 416 O MET A 26 1.417 -0.306 -3.444 1.00 0.00 O ATOM 417 CB MET A 26 2.514 -3.324 -2.379 1.00 0.00 C ATOM 418 CG MET A 26 1.288 -3.528 -1.489 1.00 0.00 C ATOM 419 SD MET A 26 0.912 -5.292 -1.383 1.00 0.00 S ATOM 420 CE MET A 26 -0.753 -5.131 -0.694 1.00 0.00 C ATOM 0 H MET A 26 3.522 -3.980 -4.445 1.00 0.00 H new ATOM 0 HA MET A 26 1.037 -2.723 -3.875 1.00 0.00 H new ATOM 0 HB2 MET A 26 2.963 -4.286 -2.625 1.00 0.00 H new ATOM 0 HB3 MET A 26 3.271 -2.746 -1.848 1.00 0.00 H new ATOM 0 HG2 MET A 26 1.476 -3.124 -0.494 1.00 0.00 H new ATOM 0 HG3 MET A 26 0.434 -2.987 -1.897 1.00 0.00 H new ATOM 0 HE1 MET A 26 -0.867 -5.815 0.147 1.00 0.00 H new ATOM 0 HE2 MET A 26 -0.908 -4.108 -0.352 1.00 0.00 H new ATOM 0 HE3 MET A 26 -1.489 -5.373 -1.461 1.00 0.00 H new ATOM 430 N LYS A 27 3.579 -0.686 -3.465 1.00 0.00 N ATOM 431 CA LYS A 27 3.885 0.766 -3.320 1.00 0.00 C ATOM 432 C LYS A 27 3.083 1.593 -4.332 1.00 0.00 C ATOM 433 O LYS A 27 2.792 2.750 -4.105 1.00 0.00 O ATOM 434 CB LYS A 27 5.384 0.880 -3.600 1.00 0.00 C ATOM 435 CG LYS A 27 5.947 2.108 -2.882 1.00 0.00 C ATOM 436 CD LYS A 27 7.458 2.179 -3.099 1.00 0.00 C ATOM 437 CE LYS A 27 7.853 3.608 -3.480 1.00 0.00 C ATOM 438 NZ LYS A 27 7.795 4.379 -2.206 1.00 0.00 N ATOM 0 H LYS A 27 4.394 -1.297 -3.518 1.00 0.00 H new ATOM 0 HA LYS A 27 3.620 1.144 -2.333 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.897 -0.020 -3.261 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.559 0.961 -4.673 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.472 3.013 -3.261 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.724 2.053 -1.816 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.981 1.875 -2.192 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.756 1.486 -3.886 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.852 3.638 -3.914 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.170 4.021 -4.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.180 5.209 -2.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.412 3.774 -1.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.752 4.693 -1.946 1.00 0.00 H new ATOM 452 N ARG A 28 2.730 1.015 -5.448 1.00 0.00 N ATOM 453 CA ARG A 28 1.957 1.779 -6.471 1.00 0.00 C ATOM 454 C ARG A 28 0.463 1.448 -6.383 1.00 0.00 C ATOM 455 O ARG A 28 -0.380 2.320 -6.461 1.00 0.00 O ATOM 456 CB ARG A 28 2.522 1.321 -7.817 1.00 0.00 C ATOM 457 CG ARG A 28 3.820 2.074 -8.117 1.00 0.00 C ATOM 458 CD ARG A 28 3.949 2.280 -9.627 1.00 0.00 C ATOM 459 NE ARG A 28 4.883 3.430 -9.785 1.00 0.00 N ATOM 460 CZ ARG A 28 6.163 3.266 -9.589 1.00 0.00 C ATOM 461 NH1 ARG A 28 6.626 2.104 -9.217 1.00 0.00 N ATOM 462 NH2 ARG A 28 6.981 4.269 -9.758 1.00 0.00 N ATOM 0 H ARG A 28 2.943 0.049 -5.696 1.00 0.00 H new ATOM 0 HA ARG A 28 2.049 2.856 -6.327 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.710 0.248 -7.797 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.794 1.502 -8.608 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.822 3.037 -7.606 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.675 1.512 -7.741 1.00 0.00 H new ATOM 0 HD2 ARG A 28 4.338 1.386 -10.115 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.981 2.494 -10.080 1.00 0.00 H new ATOM 0 HE ARG A 28 4.521 4.347 -10.047 1.00 0.00 H new ATOM 0 HH11 ARG A 28 5.987 1.321 -9.079 1.00 0.00 H new ATOM 0 HH12 ARG A 28 7.627 1.979 -9.065 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.620 5.179 -10.043 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.982 4.142 -9.605 1.00 0.00 H new ATOM 476 N LEU A 29 0.127 0.196 -6.241 1.00 0.00 N ATOM 477 CA LEU A 29 -1.314 -0.183 -6.170 1.00 0.00 C ATOM 478 C LEU A 29 -1.857 -0.044 -4.744 1.00 0.00 C ATOM 479 O LEU A 29 -2.893 0.552 -4.524 1.00 0.00 O ATOM 480 CB LEU A 29 -1.360 -1.645 -6.615 1.00 0.00 C ATOM 481 CG LEU A 29 -1.448 -1.717 -8.140 1.00 0.00 C ATOM 482 CD1 LEU A 29 -1.296 -3.170 -8.592 1.00 0.00 C ATOM 483 CD2 LEU A 29 -2.808 -1.183 -8.597 1.00 0.00 C ATOM 0 H LEU A 29 0.785 -0.580 -6.171 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.929 0.464 -6.796 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.470 -2.169 -6.267 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.219 -2.145 -6.168 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.653 -1.114 -8.578 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.359 -3.221 -9.679 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.329 -3.553 -8.266 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.092 -3.772 -8.154 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.872 -1.234 -9.684 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -3.602 -1.787 -8.158 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.919 -0.148 -8.275 1.00 0.00 H new ATOM 495 N CYS A 30 -1.189 -0.603 -3.772 1.00 0.00 N ATOM 496 CA CYS A 30 -1.709 -0.505 -2.377 1.00 0.00 C ATOM 497 C CYS A 30 -0.600 -0.130 -1.388 1.00 0.00 C ATOM 498 O CYS A 30 -0.005 -0.992 -0.772 1.00 0.00 O ATOM 499 CB CYS A 30 -2.239 -1.904 -2.065 1.00 0.00 C ATOM 500 SG CYS A 30 -3.678 -2.261 -3.104 1.00 0.00 S ATOM 0 H CYS A 30 -0.315 -1.118 -3.880 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.471 0.269 -2.287 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.460 -2.646 -2.240 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.513 -1.973 -1.012 1.00 0.00 H new ATOM 505 N PRO A 31 -0.377 1.149 -1.248 1.00 0.00 N ATOM 506 CA PRO A 31 0.649 1.639 -0.301 1.00 0.00 C ATOM 507 C PRO A 31 0.084 1.626 1.124 1.00 0.00 C ATOM 508 O PRO A 31 0.805 1.497 2.093 1.00 0.00 O ATOM 509 CB PRO A 31 0.913 3.067 -0.764 1.00 0.00 C ATOM 510 CG PRO A 31 -0.338 3.492 -1.473 1.00 0.00 C ATOM 511 CD PRO A 31 -1.045 2.246 -1.954 1.00 0.00 C ATOM 0 HA PRO A 31 1.554 1.031 -0.287 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.127 3.721 0.081 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.776 3.112 -1.428 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.982 4.061 -0.803 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -0.098 4.143 -2.314 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -2.109 2.278 -1.721 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -0.959 2.133 -3.035 1.00 0.00 H new ATOM 519 N ARG A 32 -1.210 1.760 1.245 1.00 0.00 N ATOM 520 CA ARG A 32 -1.854 1.762 2.591 1.00 0.00 C ATOM 521 C ARG A 32 -1.723 0.385 3.249 1.00 0.00 C ATOM 522 O ARG A 32 -1.861 0.244 4.449 1.00 0.00 O ATOM 523 CB ARG A 32 -3.324 2.075 2.308 1.00 0.00 C ATOM 524 CG ARG A 32 -4.057 2.368 3.618 1.00 0.00 C ATOM 525 CD ARG A 32 -5.485 2.826 3.306 1.00 0.00 C ATOM 526 NE ARG A 32 -5.884 3.662 4.473 1.00 0.00 N ATOM 527 CZ ARG A 32 -6.277 3.097 5.583 1.00 0.00 C ATOM 528 NH1 ARG A 32 -6.320 1.796 5.682 1.00 0.00 N ATOM 529 NH2 ARG A 32 -6.627 3.838 6.598 1.00 0.00 N ATOM 0 H ARG A 32 -1.854 1.869 0.462 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.395 2.481 3.270 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -3.400 2.933 1.639 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.793 1.232 1.800 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.077 1.476 4.244 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.529 3.140 4.179 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.523 3.398 2.379 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.155 1.975 3.183 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.850 4.679 4.405 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -6.046 1.215 4.890 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -6.628 1.361 6.552 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -6.593 4.855 6.523 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -6.935 3.401 7.467 1.00 0.00 H new ATOM 543 N SER A 33 -1.468 -0.632 2.473 1.00 0.00 N ATOM 544 CA SER A 33 -1.340 -2.001 3.051 1.00 0.00 C ATOM 545 C SER A 33 -0.188 -2.060 4.061 1.00 0.00 C ATOM 546 O SER A 33 -0.403 -2.191 5.250 1.00 0.00 O ATOM 547 CB SER A 33 -1.055 -2.907 1.857 1.00 0.00 C ATOM 548 OG SER A 33 -1.405 -4.244 2.188 1.00 0.00 O ATOM 0 H SER A 33 -1.342 -0.575 1.462 1.00 0.00 H new ATOM 0 HA SER A 33 -2.238 -2.302 3.590 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.624 -2.574 0.989 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.000 -2.851 1.587 1.00 0.00 H new ATOM 0 HG SER A 33 -2.201 -4.509 1.682 1.00 0.00 H new ATOM 554 N CYS A 34 1.032 -1.975 3.602 1.00 0.00 N ATOM 555 CA CYS A 34 2.183 -2.037 4.548 1.00 0.00 C ATOM 556 C CYS A 34 2.675 -0.629 4.891 1.00 0.00 C ATOM 557 O CYS A 34 3.858 -0.389 5.028 1.00 0.00 O ATOM 558 CB CYS A 34 3.266 -2.828 3.812 1.00 0.00 C ATOM 559 SG CYS A 34 3.354 -4.498 4.506 1.00 0.00 S ATOM 0 H CYS A 34 1.280 -1.866 2.619 1.00 0.00 H new ATOM 0 HA CYS A 34 1.910 -2.508 5.492 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.039 -2.875 2.747 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.230 -2.328 3.911 1.00 0.00 H new ATOM 564 N ASP A 35 1.774 0.301 5.047 1.00 0.00 N ATOM 565 CA ASP A 35 2.186 1.690 5.397 1.00 0.00 C ATOM 566 C ASP A 35 3.257 2.206 4.431 1.00 0.00 C ATOM 567 O ASP A 35 4.104 2.996 4.800 1.00 0.00 O ATOM 568 CB ASP A 35 2.751 1.583 6.814 1.00 0.00 C ATOM 569 CG ASP A 35 1.777 0.798 7.695 1.00 0.00 C ATOM 570 OD1 ASP A 35 0.781 1.376 8.102 1.00 0.00 O ATOM 571 OD2 ASP A 35 2.042 -0.365 7.949 1.00 0.00 O ATOM 0 H ASP A 35 0.769 0.159 4.947 1.00 0.00 H new ATOM 0 HA ASP A 35 1.353 2.390 5.333 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.721 1.086 6.793 1.00 0.00 H new ATOM 0 HB3 ASP A 35 2.912 2.578 7.229 1.00 0.00 H new ATOM 576 N PHE A 36 3.228 1.782 3.196 1.00 0.00 N ATOM 577 CA PHE A 36 4.249 2.275 2.225 1.00 0.00 C ATOM 578 C PHE A 36 4.372 3.796 2.334 1.00 0.00 C ATOM 579 O PHE A 36 5.389 4.373 2.005 1.00 0.00 O ATOM 580 CB PHE A 36 3.720 1.889 0.844 1.00 0.00 C ATOM 581 CG PHE A 36 4.079 0.453 0.550 1.00 0.00 C ATOM 582 CD1 PHE A 36 5.330 0.149 0.001 1.00 0.00 C ATOM 583 CD2 PHE A 36 3.166 -0.573 0.821 1.00 0.00 C ATOM 584 CE1 PHE A 36 5.668 -1.179 -0.277 1.00 0.00 C ATOM 585 CE2 PHE A 36 3.505 -1.902 0.544 1.00 0.00 C ATOM 586 CZ PHE A 36 4.757 -2.206 -0.006 1.00 0.00 C ATOM 0 H PHE A 36 2.548 1.121 2.819 1.00 0.00 H new ATOM 0 HA PHE A 36 5.234 1.848 2.414 1.00 0.00 H new ATOM 0 HB2 PHE A 36 2.638 2.019 0.808 1.00 0.00 H new ATOM 0 HB3 PHE A 36 4.145 2.544 0.084 1.00 0.00 H new ATOM 0 HD1 PHE A 36 6.035 0.940 -0.208 1.00 0.00 H new ATOM 0 HD2 PHE A 36 2.200 -0.339 1.244 1.00 0.00 H new ATOM 0 HE1 PHE A 36 6.633 -1.412 -0.701 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.801 -2.694 0.754 1.00 0.00 H new ATOM 0 HZ PHE A 36 5.019 -3.232 -0.221 1.00 0.00 H new ATOM 596 N CYS A 37 3.339 4.448 2.792 1.00 0.00 N ATOM 597 CA CYS A 37 3.388 5.932 2.921 1.00 0.00 C ATOM 598 C CYS A 37 3.992 6.330 4.271 1.00 0.00 C ATOM 599 O CYS A 37 4.496 7.423 4.430 1.00 0.00 O ATOM 600 CB CYS A 37 1.930 6.377 2.834 1.00 0.00 C ATOM 601 SG CYS A 37 1.859 8.153 2.492 1.00 0.00 S ATOM 602 OXT CYS A 37 3.963 5.478 5.259 1.00 0.00 O ATOM 0 H CYS A 37 2.462 4.017 3.083 1.00 0.00 H new ATOM 0 HA CYS A 37 4.006 6.395 2.152 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.416 5.824 2.048 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.415 6.155 3.769 1.00 0.00 H new ATOM 0 HG CYS A 37 0.617 8.531 2.416 1.00 0.00 H new