USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 313 hydrogens (5 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 24 HIS :FLIP no HD1:sc= -2.61! C(o=-7.6!,f=-6!) USER MOD Set 1.2: A 28 HIS :FLIP no HE2:sc= -3.42 F(o=-10!,f=-6) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 30:sc= -1.65 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -50:sc= 0.789 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.0178 X(o=-0.018,f=-0.41) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 6.010 -13.129 -12.013 1.00 0.00 C HETATM 2 O ACE A 0 6.774 -13.592 -11.165 1.00 0.00 O HETATM 3 CH3 ACE A 0 6.199 -13.452 -13.456 1.00 0.00 C HETATM 0 H1 ACE A 0 5.308 -13.951 -13.837 1.00 0.00 H new HETATM 0 H2 ACE A 0 6.367 -12.532 -14.016 1.00 0.00 H new HETATM 0 H3 ACE A 0 7.061 -14.109 -13.572 1.00 0.00 H new ATOM 7 N TRP A 1 4.987 -12.334 -11.746 1.00 0.00 N ATOM 8 CA TRP A 1 4.681 -11.937 -10.382 1.00 0.00 C ATOM 9 C TRP A 1 4.887 -13.154 -9.478 1.00 0.00 C ATOM 10 O TRP A 1 4.025 -14.030 -9.405 1.00 0.00 O ATOM 11 CB TRP A 1 3.272 -11.350 -10.283 1.00 0.00 C ATOM 12 CG TRP A 1 2.161 -12.400 -10.240 1.00 0.00 C ATOM 13 CD1 TRP A 1 1.817 -13.276 -11.193 1.00 0.00 C ATOM 14 CD2 TRP A 1 1.260 -12.652 -9.139 1.00 0.00 C ATOM 15 NE1 TRP A 1 0.761 -14.070 -10.791 1.00 0.00 N ATOM 16 CE2 TRP A 1 0.414 -13.680 -9.503 1.00 0.00 C ATOM 17 CE3 TRP A 1 1.163 -12.034 -7.880 1.00 0.00 C ATOM 18 CZ2 TRP A 1 -0.592 -14.178 -8.663 1.00 0.00 C ATOM 19 CZ3 TRP A 1 0.157 -12.542 -7.053 1.00 0.00 C ATOM 20 CH2 TRP A 1 -0.705 -13.575 -7.404 1.00 0.00 C ATOM 0 H TRP A 1 4.357 -11.953 -12.452 1.00 0.00 H new ATOM 0 HA TRP A 1 5.350 -11.142 -10.053 1.00 0.00 H new ATOM 0 HB2 TRP A 1 3.209 -10.733 -9.387 1.00 0.00 H new ATOM 0 HB3 TRP A 1 3.103 -10.692 -11.136 1.00 0.00 H new ATOM 0 HD1 TRP A 1 2.304 -13.352 -12.154 1.00 0.00 H new ATOM 0 HE1 TRP A 1 0.317 -14.807 -11.339 1.00 0.00 H new ATOM 0 HE3 TRP A 1 1.815 -11.229 -7.575 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -1.244 -14.982 -8.970 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 0.041 -12.102 -6.074 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -1.459 -13.911 -6.708 1.00 0.00 H new ATOM 31 N PRO A 2 6.075 -13.256 -8.856 1.00 0.00 N ATOM 32 CA PRO A 2 6.406 -14.343 -7.912 1.00 0.00 C ATOM 33 C PRO A 2 5.559 -14.271 -6.626 1.00 0.00 C ATOM 34 O PRO A 2 5.182 -13.167 -6.223 1.00 0.00 O ATOM 35 CB PRO A 2 7.901 -14.170 -7.625 1.00 0.00 C ATOM 36 CG PRO A 2 8.131 -12.671 -7.809 1.00 0.00 C ATOM 37 CD PRO A 2 7.213 -12.320 -8.979 1.00 0.00 C ATOM 0 HA PRO A 2 6.184 -15.324 -8.331 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.156 -14.494 -6.616 1.00 0.00 H new ATOM 0 HB3 PRO A 2 8.512 -14.757 -8.311 1.00 0.00 H new ATOM 0 HG2 PRO A 2 7.872 -12.110 -6.911 1.00 0.00 H new ATOM 0 HG3 PRO A 2 9.174 -12.448 -8.034 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.881 -11.283 -8.925 1.00 0.00 H new ATOM 0 HD3 PRO A 2 7.724 -12.441 -9.934 1.00 0.00 H new ATOM 45 N PRO A 3 5.232 -15.420 -6.013 1.00 0.00 N ATOM 46 CA PRO A 3 4.506 -15.468 -4.727 1.00 0.00 C ATOM 47 C PRO A 3 5.422 -15.129 -3.536 1.00 0.00 C ATOM 48 O PRO A 3 5.838 -15.983 -2.756 1.00 0.00 O ATOM 49 CB PRO A 3 3.924 -16.886 -4.684 1.00 0.00 C ATOM 50 CG PRO A 3 4.954 -17.718 -5.448 1.00 0.00 C ATOM 51 CD PRO A 3 5.403 -16.779 -6.570 1.00 0.00 C ATOM 0 HA PRO A 3 3.718 -14.719 -4.650 1.00 0.00 H new ATOM 0 HB2 PRO A 3 3.803 -17.239 -3.660 1.00 0.00 H new ATOM 0 HB3 PRO A 3 2.942 -16.931 -5.155 1.00 0.00 H new ATOM 0 HG2 PRO A 3 5.788 -18.010 -4.810 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.517 -18.636 -5.842 1.00 0.00 H new ATOM 0 HD2 PRO A 3 6.440 -16.964 -6.850 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.800 -16.918 -7.468 1.00 0.00 H new ATOM 59 N ARG A 4 5.759 -13.844 -3.467 1.00 0.00 N ATOM 60 CA ARG A 4 6.645 -13.239 -2.452 1.00 0.00 C ATOM 61 C ARG A 4 6.161 -11.828 -2.073 1.00 0.00 C ATOM 62 O ARG A 4 5.135 -11.362 -2.568 1.00 0.00 O ATOM 63 CB ARG A 4 8.074 -13.158 -3.012 1.00 0.00 C ATOM 64 CG ARG A 4 8.870 -14.459 -2.873 1.00 0.00 C ATOM 65 CD ARG A 4 10.068 -14.238 -1.950 1.00 0.00 C ATOM 66 NE ARG A 4 10.974 -15.398 -2.021 1.00 0.00 N ATOM 67 CZ ARG A 4 12.172 -15.514 -1.439 1.00 0.00 C ATOM 68 NH1 ARG A 4 12.643 -14.611 -0.586 1.00 0.00 N ATOM 69 NH2 ARG A 4 12.903 -16.596 -1.651 1.00 0.00 N ATOM 0 H ARG A 4 5.413 -13.160 -4.140 1.00 0.00 H new ATOM 0 HA ARG A 4 6.628 -13.861 -1.557 1.00 0.00 H new ATOM 0 HB2 ARG A 4 8.026 -12.884 -4.066 1.00 0.00 H new ATOM 0 HB3 ARG A 4 8.610 -12.359 -2.499 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.231 -15.246 -2.472 1.00 0.00 H new ATOM 0 HG3 ARG A 4 9.211 -14.794 -3.853 1.00 0.00 H new ATOM 0 HD2 ARG A 4 10.600 -13.332 -2.240 1.00 0.00 H new ATOM 0 HD3 ARG A 4 9.727 -14.094 -0.925 1.00 0.00 H new ATOM 0 HE ARG A 4 10.654 -16.195 -2.571 1.00 0.00 H new ATOM 0 HH11 ARG A 4 12.085 -13.790 -0.353 1.00 0.00 H new ATOM 0 HH12 ARG A 4 13.563 -14.739 -0.164 1.00 0.00 H new ATOM 0 HH21 ARG A 4 12.552 -17.338 -2.257 1.00 0.00 H new ATOM 0 HH22 ARG A 4 13.818 -16.688 -1.209 1.00 0.00 H new ATOM 83 N SER A 5 6.934 -11.163 -1.211 1.00 0.00 N ATOM 84 CA SER A 5 6.710 -9.752 -0.839 1.00 0.00 C ATOM 85 C SER A 5 6.802 -8.800 -2.044 1.00 0.00 C ATOM 86 O SER A 5 7.470 -9.069 -3.041 1.00 0.00 O ATOM 87 CB SER A 5 7.689 -9.299 0.252 1.00 0.00 C ATOM 88 OG SER A 5 9.044 -9.495 -0.165 1.00 0.00 O ATOM 0 H SER A 5 7.738 -11.584 -0.746 1.00 0.00 H new ATOM 0 HA SER A 5 5.693 -9.702 -0.451 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.523 -8.246 0.481 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.502 -9.858 1.169 1.00 0.00 H new ATOM 0 HG SER A 5 9.651 -9.198 0.545 1.00 0.00 H new ATOM 94 N TYR A 6 5.999 -7.749 -1.946 1.00 0.00 N ATOM 95 CA TYR A 6 5.871 -6.695 -2.969 1.00 0.00 C ATOM 96 C TYR A 6 5.929 -5.267 -2.406 1.00 0.00 C ATOM 97 O TYR A 6 5.561 -5.021 -1.260 1.00 0.00 O ATOM 98 CB TYR A 6 4.579 -6.913 -3.759 1.00 0.00 C ATOM 99 CG TYR A 6 4.872 -7.607 -5.087 1.00 0.00 C ATOM 100 CD1 TYR A 6 5.228 -6.832 -6.183 1.00 0.00 C ATOM 101 CD2 TYR A 6 4.749 -8.985 -5.209 1.00 0.00 C ATOM 102 CE1 TYR A 6 5.463 -7.436 -7.410 1.00 0.00 C ATOM 103 CE2 TYR A 6 4.971 -9.591 -6.438 1.00 0.00 C ATOM 104 CZ TYR A 6 5.326 -8.809 -7.531 1.00 0.00 C ATOM 105 OH TYR A 6 5.521 -9.385 -8.741 1.00 0.00 O ATOM 0 H TYR A 6 5.399 -7.593 -1.136 1.00 0.00 H new ATOM 0 HA TYR A 6 6.738 -6.782 -3.624 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.885 -7.516 -3.173 1.00 0.00 H new ATOM 0 HB3 TYR A 6 4.093 -5.955 -3.943 1.00 0.00 H new ATOM 0 HD1 TYR A 6 5.322 -5.761 -6.081 1.00 0.00 H new ATOM 0 HD2 TYR A 6 4.482 -9.583 -4.350 1.00 0.00 H new ATOM 0 HE1 TYR A 6 5.750 -6.840 -8.264 1.00 0.00 H new ATOM 0 HE2 TYR A 6 4.869 -10.661 -6.544 1.00 0.00 H new ATOM 0 HH TYR A 6 6.170 -8.859 -9.253 1.00 0.00 H new ATOM 115 N THR A 7 6.302 -4.349 -3.290 1.00 0.00 N ATOM 116 CA THR A 7 6.485 -2.907 -3.002 1.00 0.00 C ATOM 117 C THR A 7 5.349 -2.094 -3.662 1.00 0.00 C ATOM 118 O THR A 7 4.849 -2.493 -4.711 1.00 0.00 O ATOM 119 CB THR A 7 7.839 -2.460 -3.590 1.00 0.00 C ATOM 120 OG1 THR A 7 8.838 -3.464 -3.384 1.00 0.00 O ATOM 121 CG2 THR A 7 8.333 -1.164 -2.950 1.00 0.00 C ATOM 0 H THR A 7 6.495 -4.583 -4.264 1.00 0.00 H new ATOM 0 HA THR A 7 6.464 -2.738 -1.925 1.00 0.00 H new ATOM 0 HB THR A 7 7.677 -2.299 -4.656 1.00 0.00 H new ATOM 0 HG1 THR A 7 9.689 -3.162 -3.766 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.289 -0.882 -3.391 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.605 -0.372 -3.125 1.00 0.00 H new ATOM 0 HG23 THR A 7 8.458 -1.312 -1.877 1.00 0.00 H new ATOM 129 N CYS A 8 5.056 -0.897 -3.136 1.00 0.00 N ATOM 130 CA CYS A 8 3.982 -0.066 -3.652 1.00 0.00 C ATOM 131 C CYS A 8 4.596 1.012 -4.548 1.00 0.00 C ATOM 132 O CYS A 8 3.901 1.614 -5.366 1.00 0.00 O ATOM 133 CB CYS A 8 3.143 0.538 -2.523 1.00 0.00 C ATOM 134 SG CYS A 8 1.361 0.342 -2.893 1.00 0.00 S ATOM 0 H CYS A 8 5.557 -0.488 -2.347 1.00 0.00 H new ATOM 0 HA CYS A 8 3.296 -0.676 -4.239 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.383 0.049 -1.579 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.384 1.594 -2.405 1.00 0.00 H new ATOM 139 N SER A 9 5.933 1.112 -4.559 1.00 0.00 N ATOM 140 CA SER A 9 6.800 2.155 -5.166 1.00 0.00 C ATOM 141 C SER A 9 6.762 3.478 -4.388 1.00 0.00 C ATOM 142 O SER A 9 7.748 3.835 -3.747 1.00 0.00 O ATOM 143 CB SER A 9 6.614 2.398 -6.679 1.00 0.00 C ATOM 144 OG SER A 9 5.488 3.225 -7.003 1.00 0.00 O ATOM 0 H SER A 9 6.499 0.398 -4.100 1.00 0.00 H new ATOM 0 HA SER A 9 7.796 1.721 -5.077 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.518 2.861 -7.076 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.502 1.436 -7.180 1.00 0.00 H new ATOM 0 HG SER A 9 4.692 2.890 -6.540 1.00 0.00 H new ATOM 150 N PHE A 10 5.542 3.949 -4.160 1.00 0.00 N ATOM 151 CA PHE A 10 5.241 5.198 -3.438 1.00 0.00 C ATOM 152 C PHE A 10 5.568 5.168 -1.933 1.00 0.00 C ATOM 153 O PHE A 10 6.156 6.133 -1.446 1.00 0.00 O ATOM 154 CB PHE A 10 3.761 5.438 -3.646 1.00 0.00 C ATOM 155 CG PHE A 10 3.324 6.812 -4.145 1.00 0.00 C ATOM 156 CD1 PHE A 10 3.065 7.840 -3.247 1.00 0.00 C ATOM 157 CD2 PHE A 10 2.896 6.918 -5.463 1.00 0.00 C ATOM 158 CE1 PHE A 10 2.381 8.976 -3.671 1.00 0.00 C ATOM 159 CE2 PHE A 10 2.209 8.048 -5.884 1.00 0.00 C ATOM 160 CZ PHE A 10 1.952 9.079 -4.989 1.00 0.00 C ATOM 0 H PHE A 10 4.703 3.464 -4.479 1.00 0.00 H new ATOM 0 HA PHE A 10 5.872 5.995 -3.831 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.398 4.694 -4.355 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.255 5.250 -2.699 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.394 7.758 -2.222 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.098 6.119 -6.161 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.184 9.778 -2.975 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.874 8.126 -6.908 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.419 9.959 -5.317 1.00 0.00 H new ATOM 170 N CYS A 11 5.210 4.100 -1.204 1.00 0.00 N ATOM 171 CA CYS A 11 5.658 3.981 0.174 1.00 0.00 C ATOM 172 C CYS A 11 6.919 3.116 0.197 1.00 0.00 C ATOM 173 O CYS A 11 7.528 2.925 1.247 1.00 0.00 O ATOM 174 CB CYS A 11 4.561 3.414 1.077 1.00 0.00 C ATOM 175 SG CYS A 11 4.073 1.750 0.502 1.00 0.00 S ATOM 0 H CYS A 11 4.629 3.332 -1.541 1.00 0.00 H new ATOM 0 HA CYS A 11 5.890 4.970 0.570 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.917 3.362 2.106 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.696 4.077 1.072 1.00 0.00 H new ATOM 180 N LYS A 12 7.449 2.679 -0.951 1.00 0.00 N ATOM 181 CA LYS A 12 8.577 1.709 -1.023 1.00 0.00 C ATOM 182 C LYS A 12 8.656 0.601 0.062 1.00 0.00 C ATOM 183 O LYS A 12 9.647 -0.119 0.171 1.00 0.00 O ATOM 184 CB LYS A 12 9.932 2.426 -1.193 1.00 0.00 C ATOM 185 CG LYS A 12 10.226 3.547 -0.185 1.00 0.00 C ATOM 186 CD LYS A 12 11.693 3.978 -0.230 1.00 0.00 C ATOM 187 CE LYS A 12 12.524 3.197 0.791 1.00 0.00 C ATOM 188 NZ LYS A 12 13.959 3.358 0.529 1.00 0.00 N ATOM 0 H LYS A 12 7.115 2.982 -1.866 1.00 0.00 H new ATOM 0 HA LYS A 12 8.334 1.141 -1.921 1.00 0.00 H new ATOM 0 HB2 LYS A 12 10.726 1.683 -1.123 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.976 2.846 -2.198 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.588 4.405 -0.398 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.977 3.207 0.820 1.00 0.00 H new ATOM 0 HD2 LYS A 12 12.093 3.816 -1.231 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.769 5.046 -0.026 1.00 0.00 H new ATOM 0 HE2 LYS A 12 12.292 3.545 1.798 1.00 0.00 H new ATOM 0 HE3 LYS A 12 12.259 2.141 0.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 14.503 2.820 1.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 14.180 3.004 -0.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 14.212 4.365 0.591 1.00 0.00 H new ATOM 202 N ARG A 13 7.496 0.303 0.644 1.00 0.00 N ATOM 203 CA ARG A 13 7.337 -0.674 1.731 1.00 0.00 C ATOM 204 C ARG A 13 6.892 -2.023 1.174 1.00 0.00 C ATOM 205 O ARG A 13 6.197 -2.102 0.159 1.00 0.00 O ATOM 206 CB ARG A 13 6.358 -0.154 2.799 1.00 0.00 C ATOM 207 CG ARG A 13 7.095 0.739 3.806 1.00 0.00 C ATOM 208 CD ARG A 13 6.207 1.743 4.559 1.00 0.00 C ATOM 209 NE ARG A 13 5.404 1.225 5.688 1.00 0.00 N ATOM 210 CZ ARG A 13 5.825 0.844 6.901 1.00 0.00 C ATOM 211 NH1 ARG A 13 7.106 0.707 7.213 1.00 0.00 N ATOM 212 NH2 ARG A 13 4.939 0.548 7.844 1.00 0.00 N ATOM 0 H ARG A 13 6.617 0.742 0.370 1.00 0.00 H new ATOM 0 HA ARG A 13 8.304 -0.813 2.215 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.555 0.409 2.323 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.895 -0.994 3.318 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.595 0.102 4.535 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.873 1.290 3.278 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.846 2.541 4.938 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.525 2.196 3.839 1.00 0.00 H new ATOM 0 HE ARG A 13 4.401 1.148 5.521 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.824 0.895 6.513 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.374 0.414 8.153 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.941 0.611 7.644 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.256 0.257 8.769 1.00 0.00 H new ATOM 226 N GLU A 14 7.659 -2.994 1.641 1.00 0.00 N ATOM 227 CA GLU A 14 7.415 -4.427 1.409 1.00 0.00 C ATOM 228 C GLU A 14 6.182 -4.929 2.181 1.00 0.00 C ATOM 229 O GLU A 14 6.034 -4.714 3.383 1.00 0.00 O ATOM 230 CB GLU A 14 8.656 -5.264 1.759 1.00 0.00 C ATOM 231 CG GLU A 14 9.153 -5.064 3.196 1.00 0.00 C ATOM 232 CD GLU A 14 9.844 -6.329 3.704 1.00 0.00 C ATOM 233 OE1 GLU A 14 9.102 -7.238 4.135 1.00 0.00 O ATOM 234 OE2 GLU A 14 11.087 -6.388 3.584 1.00 0.00 O ATOM 0 H GLU A 14 8.489 -2.815 2.206 1.00 0.00 H new ATOM 0 HA GLU A 14 7.209 -4.550 0.346 1.00 0.00 H new ATOM 0 HB2 GLU A 14 8.426 -6.319 1.608 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.460 -5.011 1.068 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.846 -4.224 3.234 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.314 -4.815 3.846 1.00 0.00 H new ATOM 241 N PHE A 15 5.271 -5.488 1.405 1.00 0.00 N ATOM 242 CA PHE A 15 4.029 -6.120 1.886 1.00 0.00 C ATOM 243 C PHE A 15 3.976 -7.590 1.446 1.00 0.00 C ATOM 244 O PHE A 15 4.567 -7.962 0.435 1.00 0.00 O ATOM 245 CB PHE A 15 2.817 -5.414 1.275 1.00 0.00 C ATOM 246 CG PHE A 15 2.725 -3.913 1.537 1.00 0.00 C ATOM 247 CD1 PHE A 15 3.408 -3.025 0.719 1.00 0.00 C ATOM 248 CD2 PHE A 15 1.858 -3.437 2.512 1.00 0.00 C ATOM 249 CE1 PHE A 15 3.239 -1.660 0.882 1.00 0.00 C ATOM 250 CE2 PHE A 15 1.692 -2.068 2.679 1.00 0.00 C ATOM 251 CZ PHE A 15 2.391 -1.180 1.869 1.00 0.00 C ATOM 0 H PHE A 15 5.366 -5.522 0.390 1.00 0.00 H new ATOM 0 HA PHE A 15 4.012 -6.048 2.973 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.830 -5.576 0.197 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.913 -5.887 1.658 1.00 0.00 H new ATOM 0 HD1 PHE A 15 4.072 -3.399 -0.046 1.00 0.00 H new ATOM 0 HD2 PHE A 15 1.315 -4.129 3.138 1.00 0.00 H new ATOM 0 HE1 PHE A 15 3.767 -0.970 0.241 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.020 -1.694 3.437 1.00 0.00 H new ATOM 0 HZ PHE A 15 2.274 -0.116 2.009 1.00 0.00 H new ATOM 261 N ARG A 16 3.048 -8.324 2.050 1.00 0.00 N ATOM 262 CA ARG A 16 2.851 -9.772 1.810 1.00 0.00 C ATOM 263 C ARG A 16 1.587 -10.123 0.994 1.00 0.00 C ATOM 264 O ARG A 16 1.059 -11.230 1.062 1.00 0.00 O ATOM 265 CB ARG A 16 2.844 -10.500 3.163 1.00 0.00 C ATOM 266 CG ARG A 16 1.803 -9.953 4.145 1.00 0.00 C ATOM 267 CD ARG A 16 1.763 -10.837 5.387 1.00 0.00 C ATOM 268 NE ARG A 16 1.680 -9.994 6.590 1.00 0.00 N ATOM 269 CZ ARG A 16 1.759 -10.427 7.848 1.00 0.00 C ATOM 270 NH1 ARG A 16 1.866 -11.717 8.140 1.00 0.00 N ATOM 271 NH2 ARG A 16 1.728 -9.564 8.850 1.00 0.00 N ATOM 0 H ARG A 16 2.396 -7.936 2.732 1.00 0.00 H new ATOM 0 HA ARG A 16 3.683 -10.106 1.190 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.652 -11.560 2.996 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.833 -10.422 3.614 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.052 -8.929 4.422 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.821 -9.926 3.673 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.905 -11.508 5.341 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.655 -11.462 5.430 1.00 0.00 H new ATOM 0 HE ARG A 16 1.551 -8.992 6.449 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.890 -12.409 7.391 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.924 -12.016 9.113 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.643 -8.565 8.661 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.789 -9.897 9.812 1.00 0.00 H new ATOM 285 N SER A 17 1.224 -9.212 0.096 1.00 0.00 N ATOM 286 CA SER A 17 -0.049 -9.290 -0.651 1.00 0.00 C ATOM 287 C SER A 17 0.145 -8.867 -2.115 1.00 0.00 C ATOM 288 O SER A 17 1.248 -8.521 -2.530 1.00 0.00 O ATOM 289 CB SER A 17 -1.093 -8.380 0.015 1.00 0.00 C ATOM 290 OG SER A 17 -1.307 -8.724 1.387 1.00 0.00 O ATOM 0 H SER A 17 1.793 -8.399 -0.141 1.00 0.00 H new ATOM 0 HA SER A 17 -0.395 -10.323 -0.635 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.765 -7.343 -0.052 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.035 -8.452 -0.528 1.00 0.00 H new ATOM 0 HG SER A 17 -1.976 -8.122 1.775 1.00 0.00 H new ATOM 296 N ALA A 18 -0.939 -8.934 -2.887 1.00 0.00 N ATOM 297 CA ALA A 18 -0.981 -8.397 -4.264 1.00 0.00 C ATOM 298 C ALA A 18 -2.109 -7.368 -4.456 1.00 0.00 C ATOM 299 O ALA A 18 -1.849 -6.167 -4.507 1.00 0.00 O ATOM 300 CB ALA A 18 -1.072 -9.538 -5.283 1.00 0.00 C ATOM 0 H ALA A 18 -1.815 -9.359 -2.585 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.048 -7.861 -4.437 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.102 -9.124 -6.291 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.201 -10.186 -5.182 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.978 -10.117 -5.101 1.00 0.00 H new ATOM 306 N GLN A 19 -3.358 -7.836 -4.365 1.00 0.00 N ATOM 307 CA GLN A 19 -4.553 -6.978 -4.517 1.00 0.00 C ATOM 308 C GLN A 19 -4.603 -5.839 -3.481 1.00 0.00 C ATOM 309 O GLN A 19 -4.818 -4.685 -3.848 1.00 0.00 O ATOM 310 CB GLN A 19 -5.824 -7.825 -4.420 1.00 0.00 C ATOM 311 CG GLN A 19 -6.982 -7.112 -5.126 1.00 0.00 C ATOM 312 CD GLN A 19 -8.308 -7.251 -4.374 1.00 0.00 C ATOM 313 OE1 GLN A 19 -8.392 -7.150 -3.159 1.00 0.00 O ATOM 314 NE2 GLN A 19 -9.383 -7.407 -5.112 1.00 0.00 N ATOM 0 H GLN A 19 -3.576 -8.816 -4.185 1.00 0.00 H new ATOM 0 HA GLN A 19 -4.489 -6.515 -5.502 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -5.656 -8.802 -4.874 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -6.076 -7.999 -3.374 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.740 -6.055 -5.235 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -7.095 -7.518 -6.131 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -9.298 -7.490 -6.125 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -10.302 -7.445 -4.672 1.00 0.00 H new ATOM 323 N ALA A 20 -4.217 -6.163 -2.241 1.00 0.00 N ATOM 324 CA ALA A 20 -4.060 -5.164 -1.168 1.00 0.00 C ATOM 325 C ALA A 20 -3.109 -4.021 -1.556 1.00 0.00 C ATOM 326 O ALA A 20 -3.508 -2.877 -1.409 1.00 0.00 O ATOM 327 CB ALA A 20 -3.603 -5.815 0.137 1.00 0.00 C ATOM 0 H ALA A 20 -4.005 -7.118 -1.951 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.047 -4.727 -1.014 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.497 -5.051 0.907 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.342 -6.551 0.455 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.644 -6.308 -0.019 1.00 0.00 H new ATOM 333 N LEU A 21 -2.033 -4.324 -2.284 1.00 0.00 N ATOM 334 CA LEU A 21 -1.075 -3.309 -2.779 1.00 0.00 C ATOM 335 C LEU A 21 -1.591 -2.475 -3.948 1.00 0.00 C ATOM 336 O LEU A 21 -1.397 -1.265 -3.937 1.00 0.00 O ATOM 337 CB LEU A 21 0.262 -3.903 -3.223 1.00 0.00 C ATOM 338 CG LEU A 21 1.157 -4.244 -2.041 1.00 0.00 C ATOM 339 CD1 LEU A 21 0.785 -5.606 -1.467 1.00 0.00 C ATOM 340 CD2 LEU A 21 2.610 -4.196 -2.495 1.00 0.00 C ATOM 0 H LEU A 21 -1.793 -5.278 -2.552 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.941 -2.671 -1.905 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.081 -4.802 -3.812 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.775 -3.194 -3.873 1.00 0.00 H new ATOM 0 HG LEU A 21 1.018 -3.515 -1.243 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.435 -5.835 -0.622 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.252 -5.589 -1.133 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.906 -6.370 -2.235 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.262 -4.439 -1.656 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.765 -4.919 -3.296 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.845 -3.196 -2.859 1.00 0.00 H new ATOM 352 N GLY A 22 -2.233 -3.132 -4.926 1.00 0.00 N ATOM 353 CA GLY A 22 -2.904 -2.433 -6.046 1.00 0.00 C ATOM 354 C GLY A 22 -3.867 -1.356 -5.520 1.00 0.00 C ATOM 355 O GLY A 22 -3.661 -0.162 -5.744 1.00 0.00 O ATOM 0 H GLY A 22 -2.305 -4.149 -4.969 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.157 -1.974 -6.694 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.453 -3.153 -6.653 1.00 0.00 H new ATOM 359 N GLY A 23 -4.722 -1.806 -4.590 1.00 0.00 N ATOM 360 CA GLY A 23 -5.636 -0.919 -3.841 1.00 0.00 C ATOM 361 C GLY A 23 -4.901 0.100 -2.952 1.00 0.00 C ATOM 362 O GLY A 23 -5.248 1.282 -2.954 1.00 0.00 O ATOM 0 H GLY A 23 -4.802 -2.790 -4.334 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.271 -0.384 -4.547 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.293 -1.527 -3.219 1.00 0.00 H new ATOM 366 N HIS A 24 -3.814 -0.337 -2.310 1.00 0.00 N ATOM 367 CA HIS A 24 -3.124 0.475 -1.324 1.00 0.00 C ATOM 368 C HIS A 24 -2.361 1.597 -2.028 1.00 0.00 C ATOM 369 O HIS A 24 -2.201 2.686 -1.474 1.00 0.00 O ATOM 370 CB HIS A 24 -2.220 -0.391 -0.442 1.00 0.00 C ATOM 371 CG HIS A 24 -1.217 0.394 0.368 1.00 0.00 C ATOM 372 ND1 HIS A 24 -0.296 1.325 -0.014 1.00 0.00 N flip ATOM 373 CD2 HIS A 24 -1.089 0.257 1.740 1.00 0.00 C flip ATOM 374 CE1 HIS A 24 0.359 1.735 1.066 1.00 0.00 C flip ATOM 375 NE2 HIS A 24 -0.132 1.073 2.153 1.00 0.00 N flip ATOM 0 H HIS A 24 -3.397 -1.255 -2.462 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.851 0.938 -0.657 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -2.843 -0.974 0.236 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -1.686 -1.101 -1.074 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -1.671 -0.403 2.366 1.00 0.00 H new ATOM 0 HE1 HIS A 24 1.150 2.471 1.081 1.00 0.00 H new ATOM 0 HE2 HIS A 24 0.183 1.187 3.116 1.00 0.00 H new ATOM 383 N MET A 25 -1.857 1.317 -3.234 1.00 0.00 N ATOM 384 CA MET A 25 -1.229 2.292 -4.152 1.00 0.00 C ATOM 385 C MET A 25 -2.220 3.361 -4.625 1.00 0.00 C ATOM 386 O MET A 25 -1.896 4.547 -4.636 1.00 0.00 O ATOM 387 CB MET A 25 -0.647 1.555 -5.364 1.00 0.00 C ATOM 388 CG MET A 25 0.733 2.095 -5.748 1.00 0.00 C ATOM 389 SD MET A 25 0.748 3.472 -6.945 1.00 0.00 S ATOM 390 CE MET A 25 1.186 2.539 -8.398 1.00 0.00 C ATOM 0 H MET A 25 -1.872 0.372 -3.618 1.00 0.00 H new ATOM 0 HA MET A 25 -0.436 2.799 -3.603 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.572 0.491 -5.141 1.00 0.00 H new ATOM 0 HB3 MET A 25 -1.326 1.656 -6.211 1.00 0.00 H new ATOM 0 HG2 MET A 25 1.238 2.424 -4.840 1.00 0.00 H new ATOM 0 HG3 MET A 25 1.320 1.275 -6.161 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.248 3.209 -9.256 1.00 0.00 H new ATOM 0 HE2 MET A 25 2.151 2.057 -8.244 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.427 1.779 -8.585 1.00 0.00 H new ATOM 400 N ASN A 26 -3.439 2.927 -4.935 1.00 0.00 N ATOM 401 CA ASN A 26 -4.548 3.832 -5.293 1.00 0.00 C ATOM 402 C ASN A 26 -4.975 4.745 -4.122 1.00 0.00 C ATOM 403 O ASN A 26 -5.473 5.843 -4.354 1.00 0.00 O ATOM 404 CB ASN A 26 -5.731 3.005 -5.807 1.00 0.00 C ATOM 405 CG ASN A 26 -6.732 3.854 -6.594 1.00 0.00 C ATOM 406 OD1 ASN A 26 -6.652 4.010 -7.803 1.00 0.00 O ATOM 407 ND2 ASN A 26 -7.689 4.441 -5.910 1.00 0.00 N ATOM 0 H ASN A 26 -3.694 1.940 -4.948 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.196 4.498 -6.081 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.361 2.201 -6.443 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -6.238 2.537 -4.964 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.370 5.031 -6.389 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.751 4.307 -4.901 1.00 0.00 H new ATOM 414 N VAL A 27 -4.888 4.243 -2.885 1.00 0.00 N ATOM 415 CA VAL A 27 -5.157 5.060 -1.683 1.00 0.00 C ATOM 416 C VAL A 27 -4.097 6.154 -1.395 1.00 0.00 C ATOM 417 O VAL A 27 -4.218 6.891 -0.416 1.00 0.00 O ATOM 418 CB VAL A 27 -5.511 4.166 -0.472 1.00 0.00 C ATOM 419 CG1 VAL A 27 -4.335 3.704 0.397 1.00 0.00 C ATOM 420 CG2 VAL A 27 -6.590 4.829 0.386 1.00 0.00 C ATOM 0 H VAL A 27 -4.634 3.276 -2.684 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.045 5.653 -1.900 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.887 3.246 -0.918 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.707 3.085 1.213 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.639 3.125 -0.210 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.821 4.574 0.807 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.827 4.186 1.234 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.226 5.790 0.750 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.487 4.984 -0.213 1.00 0.00 H new ATOM 430 N HIS A 28 -2.978 6.127 -2.132 1.00 0.00 N ATOM 431 CA HIS A 28 -1.941 7.136 -1.996 1.00 0.00 C ATOM 432 C HIS A 28 -2.507 8.505 -2.384 1.00 0.00 C ATOM 433 O HIS A 28 -3.607 8.596 -2.927 1.00 0.00 O ATOM 434 CB HIS A 28 -0.701 6.754 -2.805 1.00 0.00 C ATOM 435 CG HIS A 28 0.084 5.606 -2.221 1.00 0.00 C ATOM 436 ND1 HIS A 28 0.843 4.646 -2.825 1.00 0.00 N flip ATOM 437 CD2 HIS A 28 0.139 5.351 -0.862 1.00 0.00 C flip ATOM 438 CE1 HIS A 28 1.338 3.849 -1.886 1.00 0.00 C flip ATOM 439 NE2 HIS A 28 0.903 4.283 -0.668 1.00 0.00 N flip ATOM 0 H HIS A 28 -2.776 5.410 -2.829 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.618 7.196 -0.957 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.007 6.493 -3.818 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.049 7.624 -2.883 1.00 0.00 H new ATOM 0 HD1 HIS A 28 1.003 4.556 -3.828 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.355 5.923 -0.091 1.00 0.00 H new ATOM 0 HE1 HIS A 28 1.979 2.997 -2.058 1.00 0.00 H new ATOM 447 N ARG A 29 -1.662 9.529 -2.238 1.00 0.00 N ATOM 448 CA ARG A 29 -1.957 10.941 -2.570 1.00 0.00 C ATOM 449 C ARG A 29 -3.025 11.515 -1.621 1.00 0.00 C ATOM 450 O ARG A 29 -4.225 11.289 -1.750 1.00 0.00 O ATOM 451 CB ARG A 29 -2.394 11.082 -4.037 1.00 0.00 C ATOM 452 CG ARG A 29 -2.138 12.470 -4.615 1.00 0.00 C ATOM 453 CD ARG A 29 -3.255 12.852 -5.591 1.00 0.00 C ATOM 454 NE ARG A 29 -4.281 13.638 -4.878 1.00 0.00 N ATOM 455 CZ ARG A 29 -4.188 14.933 -4.556 1.00 0.00 C ATOM 456 NH1 ARG A 29 -3.132 15.664 -4.890 1.00 0.00 N ATOM 457 NH2 ARG A 29 -5.171 15.534 -3.904 1.00 0.00 N ATOM 0 H ARG A 29 -0.718 9.402 -1.873 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.041 11.517 -2.436 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -1.865 10.343 -4.639 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -3.457 10.855 -4.115 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.083 13.203 -3.810 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.176 12.487 -5.127 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -2.847 13.432 -6.419 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.701 11.955 -6.020 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.135 13.151 -4.607 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -2.361 15.240 -5.407 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.091 16.649 -4.630 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.006 15.009 -3.644 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -5.093 16.522 -3.662 1.00 0.00 H new ATOM 471 N ARG A 30 -2.507 12.224 -0.619 1.00 0.00 N ATOM 472 CA ARG A 30 -3.278 12.816 0.498 1.00 0.00 C ATOM 473 C ARG A 30 -4.111 11.796 1.298 1.00 0.00 C ATOM 474 O ARG A 30 -5.334 11.734 1.206 1.00 0.00 O ATOM 475 CB ARG A 30 -4.123 14.015 0.043 1.00 0.00 C ATOM 476 CG ARG A 30 -3.204 15.153 -0.386 1.00 0.00 C ATOM 477 CD ARG A 30 -3.891 16.510 -0.278 1.00 0.00 C ATOM 478 NE ARG A 30 -2.800 17.475 -0.086 1.00 0.00 N ATOM 479 CZ ARG A 30 -2.897 18.744 0.306 1.00 0.00 C ATOM 480 NH1 ARG A 30 -4.061 19.343 0.522 1.00 0.00 N ATOM 481 NH2 ARG A 30 -1.786 19.446 0.484 1.00 0.00 N ATOM 0 H ARG A 30 -1.507 12.414 -0.551 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.528 13.186 1.197 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.770 13.724 -0.785 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.772 14.344 0.854 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.308 15.149 0.234 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.881 14.991 -1.414 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.463 16.735 -1.178 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.590 16.533 0.558 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.858 17.133 -0.275 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.932 18.829 0.388 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.085 20.318 0.822 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.877 19.013 0.321 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.840 20.419 0.784 1.00 0.00 H new ATOM 495 N ASP A 31 -3.416 11.195 2.265 1.00 0.00 N ATOM 496 CA ASP A 31 -3.973 10.148 3.151 1.00 0.00 C ATOM 497 C ASP A 31 -5.337 10.486 3.778 1.00 0.00 C ATOM 498 O ASP A 31 -6.231 9.646 3.735 1.00 0.00 O ATOM 499 CB ASP A 31 -2.984 9.786 4.269 1.00 0.00 C ATOM 500 CG ASP A 31 -1.887 8.794 3.864 1.00 0.00 C ATOM 501 OD1 ASP A 31 -1.442 8.855 2.694 1.00 0.00 O ATOM 502 OD2 ASP A 31 -1.431 8.078 4.778 1.00 0.00 O ATOM 0 H ASP A 31 -2.441 11.417 2.464 1.00 0.00 H new ATOM 0 HA ASP A 31 -4.138 9.297 2.490 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.512 10.701 4.627 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -3.542 9.366 5.106 1.00 0.00 H new ATOM 507 N ARG A 32 -5.452 11.699 4.333 1.00 0.00 N ATOM 508 CA ARG A 32 -6.669 12.248 4.971 1.00 0.00 C ATOM 509 C ARG A 32 -7.222 11.395 6.128 1.00 0.00 C ATOM 510 O ARG A 32 -6.974 11.699 7.293 1.00 0.00 O ATOM 511 CB ARG A 32 -7.727 12.601 3.911 1.00 0.00 C ATOM 512 CG ARG A 32 -7.682 14.085 3.535 1.00 0.00 C ATOM 513 CD ARG A 32 -8.361 14.916 4.628 1.00 0.00 C ATOM 514 NE ARG A 32 -8.262 16.360 4.346 1.00 0.00 N ATOM 515 CZ ARG A 32 -8.913 17.326 4.996 1.00 0.00 C ATOM 516 NH1 ARG A 32 -9.884 17.066 5.864 1.00 0.00 N ATOM 517 NH2 ARG A 32 -8.686 18.598 4.698 1.00 0.00 N ATOM 0 H ARG A 32 -4.672 12.356 4.354 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.370 13.174 5.462 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -7.565 11.995 3.020 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.718 12.352 4.290 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -6.648 14.407 3.410 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.183 14.243 2.580 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -9.410 14.630 4.706 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -7.899 14.699 5.591 1.00 0.00 H new ATOM 0 HE ARG A 32 -7.642 16.645 3.588 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.155 16.101 6.053 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -10.359 17.832 6.342 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.013 18.839 3.971 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -9.185 19.335 5.196 1.00 0.00 H new ATOM 531 N ALA A 33 -7.911 10.312 5.775 1.00 0.00 N ATOM 532 CA ALA A 33 -8.385 9.281 6.713 1.00 0.00 C ATOM 533 C ALA A 33 -8.017 7.887 6.163 1.00 0.00 C ATOM 534 O ALA A 33 -8.847 7.126 5.664 1.00 0.00 O ATOM 535 CB ALA A 33 -9.892 9.456 6.936 1.00 0.00 C ATOM 0 H ALA A 33 -8.164 10.117 4.807 1.00 0.00 H new ATOM 0 HA ALA A 33 -7.901 9.383 7.684 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -10.248 8.695 7.630 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -10.086 10.445 7.351 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -10.415 9.353 5.985 1.00 0.00 H new ATOM 541 N ARG A 34 -6.727 7.569 6.272 1.00 0.00 N ATOM 542 CA ARG A 34 -6.176 6.301 5.756 1.00 0.00 C ATOM 543 C ARG A 34 -6.352 5.218 6.832 1.00 0.00 C ATOM 544 O ARG A 34 -5.495 5.004 7.687 1.00 0.00 O ATOM 545 CB ARG A 34 -4.717 6.518 5.328 1.00 0.00 C ATOM 546 CG ARG A 34 -4.223 5.509 4.279 1.00 0.00 C ATOM 547 CD ARG A 34 -3.727 4.188 4.875 1.00 0.00 C ATOM 548 NE ARG A 34 -2.310 3.992 4.510 1.00 0.00 N ATOM 549 CZ ARG A 34 -1.244 4.431 5.185 1.00 0.00 C ATOM 550 NH1 ARG A 34 -1.347 5.046 6.357 1.00 0.00 N ATOM 551 NH2 ARG A 34 -0.026 4.215 4.708 1.00 0.00 N ATOM 0 H ARG A 34 -6.034 8.172 6.715 1.00 0.00 H new ATOM 0 HA ARG A 34 -6.708 5.960 4.868 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -4.612 7.526 4.927 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -4.077 6.456 6.208 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -5.033 5.300 3.580 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.416 5.963 3.704 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -3.837 4.200 5.959 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -4.329 3.359 4.503 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.126 3.468 3.655 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -2.265 5.198 6.774 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.508 5.366 6.840 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.096 3.715 3.828 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.789 4.549 5.221 1.00 0.00 H new ATOM 565 N LEU A 35 -7.577 4.692 6.818 1.00 0.00 N ATOM 566 CA LEU A 35 -8.129 3.700 7.766 1.00 0.00 C ATOM 567 C LEU A 35 -8.269 4.262 9.192 1.00 0.00 C ATOM 568 O LEU A 35 -7.307 4.450 9.933 1.00 0.00 O ATOM 569 CB LEU A 35 -7.330 2.382 7.751 1.00 0.00 C ATOM 570 CG LEU A 35 -8.167 1.091 7.656 1.00 0.00 C ATOM 571 CD1 LEU A 35 -9.121 0.908 8.841 1.00 0.00 C ATOM 572 CD2 LEU A 35 -8.908 1.003 6.317 1.00 0.00 C ATOM 0 H LEU A 35 -8.258 4.957 6.106 1.00 0.00 H new ATOM 0 HA LEU A 35 -9.137 3.472 7.419 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -6.639 2.407 6.908 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -6.726 2.335 8.657 1.00 0.00 H new ATOM 0 HG LEU A 35 -7.461 0.262 7.704 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -9.682 -0.018 8.717 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -8.547 0.863 9.767 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -9.813 1.749 8.884 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -9.489 0.081 6.282 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -9.577 1.857 6.215 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -8.186 1.008 5.501 1.00 0.00 H new ATOM 584 N ARG A 36 -9.526 4.512 9.542 1.00 0.00 N ATOM 585 CA ARG A 36 -9.911 5.107 10.835 1.00 0.00 C ATOM 586 C ARG A 36 -10.797 4.112 11.598 1.00 0.00 C ATOM 587 O ARG A 36 -11.609 3.409 10.999 1.00 0.00 O ATOM 588 CB ARG A 36 -10.718 6.379 10.544 1.00 0.00 C ATOM 589 CG ARG A 36 -10.271 7.617 11.331 1.00 0.00 C ATOM 590 CD ARG A 36 -8.925 8.168 10.845 1.00 0.00 C ATOM 591 NE ARG A 36 -8.750 9.545 11.342 1.00 0.00 N ATOM 592 CZ ARG A 36 -8.126 9.931 12.460 1.00 0.00 C ATOM 593 NH1 ARG A 36 -7.421 9.092 13.207 1.00 0.00 N ATOM 594 NH2 ARG A 36 -8.102 11.214 12.785 1.00 0.00 N ATOM 0 H ARG A 36 -10.321 4.308 8.936 1.00 0.00 H new ATOM 0 HA ARG A 36 -9.029 5.340 11.432 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.651 6.599 9.479 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -11.768 6.185 10.764 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -11.031 8.393 11.243 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -10.196 7.364 12.388 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -8.111 7.536 11.200 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -8.887 8.155 9.756 1.00 0.00 H new ATOM 0 HE ARG A 36 -9.150 10.287 10.768 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -7.340 8.112 12.935 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -6.960 9.427 14.053 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -8.558 11.901 12.184 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -7.628 11.516 13.636 1.00 0.00 H new ATOM 608 N LEU A 37 -10.570 4.021 12.908 1.00 0.00 N ATOM 609 CA LEU A 37 -11.352 3.175 13.845 1.00 0.00 C ATOM 610 C LEU A 37 -11.402 1.676 13.460 1.00 0.00 C ATOM 611 O LEU A 37 -12.463 1.191 12.958 1.00 0.00 O ATOM 612 CB LEU A 37 -12.760 3.772 14.034 1.00 0.00 C ATOM 613 CG LEU A 37 -12.733 5.190 14.613 1.00 0.00 C ATOM 614 CD1 LEU A 37 -13.842 6.029 13.977 1.00 0.00 C ATOM 615 CD2 LEU A 37 -12.917 5.151 16.133 1.00 0.00 C ATOM 0 H LEU A 37 -9.823 4.540 13.370 1.00 0.00 H new ATOM 0 HA LEU A 37 -10.824 3.189 14.798 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -13.275 3.787 13.073 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -13.337 3.126 14.695 1.00 0.00 H new ATOM 0 HG LEU A 37 -11.766 5.641 14.391 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -13.819 7.037 14.392 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -13.689 6.077 12.899 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -14.809 5.572 14.186 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -12.895 6.167 16.528 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -13.875 4.689 16.372 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -12.112 4.570 16.582 1.00 0.00 H new HETATM 627 N NH2 A 38 -10.280 1.760 12.803 1.00 0.00 N TER 630 NH2 A 38 HETATM 631 CD CD A 39 1.830 1.714 -0.564 1.00 0.35 CD