USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 241 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 1 ARG N :NH3+ -133:sc= 0.0788 (180deg=-0.184) USER MOD Single : A 4 GLN : amide:sc= -0.458! K(o=-0.46!,f=-1.3) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot -118:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -11.791 11.219 0.072 1.00 0.00 N ATOM 2 CA ARG A 1 -11.242 10.316 -0.915 1.00 0.00 C ATOM 3 C ARG A 1 -11.458 8.903 -0.446 1.00 0.00 C ATOM 4 O ARG A 1 -11.728 8.675 0.740 1.00 0.00 O ATOM 5 CB ARG A 1 -9.752 10.550 -1.085 1.00 0.00 C ATOM 6 CG ARG A 1 -9.371 11.938 -1.556 1.00 0.00 C ATOM 7 CD ARG A 1 -7.866 12.083 -1.594 1.00 0.00 C ATOM 8 NE ARG A 1 -7.285 11.853 -0.270 1.00 0.00 N ATOM 9 CZ ARG A 1 -5.994 12.020 0.062 1.00 0.00 C ATOM 10 NH1 ARG A 1 -5.082 12.291 -0.876 1.00 0.00 N ATOM 11 NH2 ARG A 1 -5.617 11.870 1.332 1.00 0.00 N ATOM 0 H1 ARG A 1 -12.368 11.942 -0.402 1.00 0.00 H new ATOM 0 H2 ARG A 1 -12.384 10.685 0.739 1.00 0.00 H new ATOM 0 H3 ARG A 1 -11.016 11.680 0.590 1.00 0.00 H new ATOM 0 HA ARG A 1 -11.738 10.490 -1.870 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -9.258 10.358 -0.132 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -9.364 9.822 -1.797 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -9.786 12.120 -2.547 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -9.799 12.686 -0.889 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -7.446 11.374 -2.308 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -7.602 13.081 -1.943 1.00 0.00 H new ATOM 0 HE ARG A 1 -7.917 11.538 0.466 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -5.364 12.373 -1.853 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -4.104 12.416 -0.615 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -6.307 11.630 2.044 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -4.639 11.995 1.592 1.00 0.00 H new ATOM 25 N ASP A 2 -11.330 7.972 -1.334 1.00 0.00 N ATOM 26 CA ASP A 2 -11.466 6.584 -0.972 1.00 0.00 C ATOM 27 C ASP A 2 -10.168 5.893 -1.194 1.00 0.00 C ATOM 28 O ASP A 2 -9.916 5.298 -2.252 1.00 0.00 O ATOM 29 CB ASP A 2 -12.595 5.854 -1.682 1.00 0.00 C ATOM 30 CG ASP A 2 -12.741 4.449 -1.137 1.00 0.00 C ATOM 31 OD1 ASP A 2 -13.115 4.296 0.049 1.00 0.00 O ATOM 32 OD2 ASP A 2 -12.465 3.478 -1.842 1.00 0.00 O ATOM 0 H ASP A 2 -11.131 8.140 -2.320 1.00 0.00 H new ATOM 0 HA ASP A 2 -11.739 6.561 0.083 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -13.529 6.400 -1.551 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -12.395 5.816 -2.753 1.00 0.00 H new ATOM 37 N CYS A 3 -9.320 6.065 -0.246 1.00 0.00 N ATOM 38 CA CYS A 3 -7.991 5.560 -0.256 1.00 0.00 C ATOM 39 C CYS A 3 -7.391 5.920 1.058 1.00 0.00 C ATOM 40 O CYS A 3 -8.013 6.650 1.840 1.00 0.00 O ATOM 41 CB CYS A 3 -7.173 6.187 -1.408 1.00 0.00 C ATOM 42 SG CYS A 3 -7.140 8.027 -1.424 1.00 0.00 S ATOM 0 H CYS A 3 -9.543 6.588 0.601 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.988 4.481 -0.411 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.148 5.820 -1.348 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.581 5.837 -2.356 1.00 0.00 H new ATOM 47 N GLN A 4 -6.222 5.458 1.312 1.00 0.00 N ATOM 48 CA GLN A 4 -5.580 5.745 2.543 1.00 0.00 C ATOM 49 C GLN A 4 -4.338 6.508 2.260 1.00 0.00 C ATOM 50 O GLN A 4 -3.790 6.430 1.150 1.00 0.00 O ATOM 51 CB GLN A 4 -5.290 4.458 3.278 1.00 0.00 C ATOM 52 CG GLN A 4 -4.231 3.595 2.653 1.00 0.00 C ATOM 53 CD GLN A 4 -4.028 2.306 3.395 1.00 0.00 C ATOM 54 OE1 GLN A 4 -4.205 2.220 4.605 1.00 0.00 O ATOM 55 NE2 GLN A 4 -3.689 1.295 2.694 1.00 0.00 N ATOM 0 H GLN A 4 -5.683 4.871 0.675 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.223 6.349 3.182 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -4.986 4.699 4.297 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.212 3.882 3.348 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.507 3.377 1.621 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.290 4.145 2.622 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.548 1.395 1.689 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.559 0.386 3.139 1.00 0.00 H new ATOM 64 N GLU A 5 -3.909 7.235 3.224 1.00 0.00 N ATOM 65 CA GLU A 5 -2.740 8.065 3.116 1.00 0.00 C ATOM 66 C GLU A 5 -1.463 7.221 2.957 1.00 0.00 C ATOM 67 O GLU A 5 -1.517 5.984 2.864 1.00 0.00 O ATOM 68 CB GLU A 5 -2.658 8.966 4.320 1.00 0.00 C ATOM 69 CG GLU A 5 -3.862 9.853 4.495 1.00 0.00 C ATOM 70 CD GLU A 5 -3.683 10.848 5.599 1.00 0.00 C ATOM 71 OE1 GLU A 5 -3.931 10.508 6.780 1.00 0.00 O ATOM 72 OE2 GLU A 5 -3.299 12.009 5.308 1.00 0.00 O ATOM 0 H GLU A 5 -4.363 7.279 4.137 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.823 8.679 2.219 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.536 8.354 5.213 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.768 9.589 4.237 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.059 10.381 3.562 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.737 9.237 4.703 1.00 0.00 H new ATOM 79 N LYS A 6 -0.333 7.866 2.940 1.00 0.00 N ATOM 80 CA LYS A 6 0.891 7.156 2.655 1.00 0.00 C ATOM 81 C LYS A 6 1.401 6.334 3.860 1.00 0.00 C ATOM 82 O LYS A 6 1.547 5.127 3.763 1.00 0.00 O ATOM 83 CB LYS A 6 1.959 8.137 2.079 1.00 0.00 C ATOM 84 CG LYS A 6 2.326 9.245 3.028 1.00 0.00 C ATOM 85 CD LYS A 6 2.806 10.541 2.360 1.00 0.00 C ATOM 86 CE LYS A 6 4.164 10.443 1.700 1.00 0.00 C ATOM 87 NZ LYS A 6 4.550 11.743 1.096 1.00 0.00 N ATOM 0 H LYS A 6 -0.227 8.865 3.116 1.00 0.00 H new ATOM 0 HA LYS A 6 0.681 6.412 1.887 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.857 7.575 1.823 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.581 8.572 1.154 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.459 9.473 3.648 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.110 8.886 3.695 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.073 10.841 1.611 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.837 11.331 3.110 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.910 10.142 2.435 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.145 9.671 0.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.485 11.654 0.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.847 12.015 0.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.589 12.472 1.837 1.00 0.00 H new ATOM 101 N TRP A 7 1.503 6.935 5.002 1.00 0.00 N ATOM 102 CA TRP A 7 2.088 6.265 6.168 1.00 0.00 C ATOM 103 C TRP A 7 1.058 5.400 6.902 1.00 0.00 C ATOM 104 O TRP A 7 1.186 5.143 8.105 1.00 0.00 O ATOM 105 CB TRP A 7 2.700 7.302 7.118 1.00 0.00 C ATOM 106 CG TRP A 7 3.736 8.175 6.465 1.00 0.00 C ATOM 107 CD1 TRP A 7 3.599 9.484 6.125 1.00 0.00 C ATOM 108 CD2 TRP A 7 5.058 7.801 6.051 1.00 0.00 C ATOM 109 NE1 TRP A 7 4.748 9.947 5.540 1.00 0.00 N ATOM 110 CE2 TRP A 7 5.654 8.943 5.484 1.00 0.00 C ATOM 111 CE3 TRP A 7 5.797 6.623 6.111 1.00 0.00 C ATOM 112 CZ2 TRP A 7 6.943 8.938 4.983 1.00 0.00 C ATOM 113 CZ3 TRP A 7 7.082 6.621 5.607 1.00 0.00 C ATOM 114 CH2 TRP A 7 7.640 7.775 5.052 1.00 0.00 C ATOM 0 H TRP A 7 1.194 7.892 5.174 1.00 0.00 H new ATOM 0 HA TRP A 7 2.875 5.599 5.813 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.905 7.932 7.517 1.00 0.00 H new ATOM 0 HB3 TRP A 7 3.153 6.785 7.964 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.711 10.075 6.292 1.00 0.00 H new ATOM 0 HE1 TRP A 7 4.897 10.897 5.201 1.00 0.00 H new ATOM 0 HE3 TRP A 7 5.373 5.728 6.543 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 7.379 9.827 4.552 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.665 5.713 5.642 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.649 7.741 4.669 1.00 0.00 H new ATOM 125 N GLU A 8 0.070 4.933 6.176 1.00 0.00 N ATOM 126 CA GLU A 8 -0.999 4.145 6.732 1.00 0.00 C ATOM 127 C GLU A 8 -0.600 2.678 6.820 1.00 0.00 C ATOM 128 O GLU A 8 0.560 2.349 6.960 1.00 0.00 O ATOM 129 CB GLU A 8 -2.244 4.303 5.888 1.00 0.00 C ATOM 130 CG GLU A 8 -2.773 5.701 5.826 1.00 0.00 C ATOM 131 CD GLU A 8 -3.220 6.241 7.156 1.00 0.00 C ATOM 132 OE1 GLU A 8 -2.395 6.788 7.901 1.00 0.00 O ATOM 133 OE2 GLU A 8 -4.412 6.151 7.475 1.00 0.00 O ATOM 0 H GLU A 8 -0.013 5.092 5.172 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.206 4.500 7.742 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.027 3.964 4.875 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -3.022 3.650 6.283 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.000 6.354 5.421 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.613 5.731 5.132 1.00 0.00 H new ATOM 140 N TYR A 9 -1.571 1.816 6.720 1.00 0.00 N ATOM 141 CA TYR A 9 -1.369 0.403 6.874 1.00 0.00 C ATOM 142 C TYR A 9 -0.762 -0.201 5.612 1.00 0.00 C ATOM 143 O TYR A 9 0.007 -1.158 5.694 1.00 0.00 O ATOM 144 CB TYR A 9 -2.714 -0.253 7.200 1.00 0.00 C ATOM 145 CG TYR A 9 -3.457 0.484 8.297 1.00 0.00 C ATOM 146 CD1 TYR A 9 -2.974 0.506 9.597 1.00 0.00 C ATOM 147 CD2 TYR A 9 -4.612 1.203 8.019 1.00 0.00 C ATOM 148 CE1 TYR A 9 -3.621 1.209 10.584 1.00 0.00 C ATOM 149 CE2 TYR A 9 -5.257 1.918 9.002 1.00 0.00 C ATOM 150 CZ TYR A 9 -4.757 1.913 10.284 1.00 0.00 C ATOM 151 OH TYR A 9 -5.382 2.636 11.264 1.00 0.00 O ATOM 0 H TYR A 9 -2.538 2.078 6.527 1.00 0.00 H new ATOM 0 HA TYR A 9 -0.668 0.223 7.689 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -3.330 -0.281 6.301 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.548 -1.286 7.506 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -2.073 -0.039 9.838 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -5.010 1.201 7.015 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -3.235 1.207 11.593 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -6.150 2.479 8.769 1.00 0.00 H new ATOM 0 HH TYR A 9 -6.172 3.079 10.890 1.00 0.00 H new ATOM 161 N CYS A 10 -1.089 0.409 4.461 1.00 0.00 N ATOM 162 CA CYS A 10 -0.673 -0.060 3.128 1.00 0.00 C ATOM 163 C CYS A 10 -1.244 -1.445 2.833 1.00 0.00 C ATOM 164 O CYS A 10 -0.788 -2.458 3.361 1.00 0.00 O ATOM 165 CB CYS A 10 0.858 -0.021 2.911 1.00 0.00 C ATOM 166 SG CYS A 10 1.377 -0.657 1.260 1.00 0.00 S ATOM 0 H CYS A 10 -1.658 1.255 4.429 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.091 0.647 2.411 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.208 1.005 3.024 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.343 -0.611 3.689 1.00 0.00 H new ATOM 171 N ILE A 11 -2.263 -1.481 2.015 1.00 0.00 N ATOM 172 CA ILE A 11 -2.923 -2.721 1.693 1.00 0.00 C ATOM 173 C ILE A 11 -2.426 -3.193 0.341 1.00 0.00 C ATOM 174 O ILE A 11 -2.343 -2.399 -0.586 1.00 0.00 O ATOM 175 CB ILE A 11 -4.467 -2.529 1.648 1.00 0.00 C ATOM 176 CG1 ILE A 11 -4.977 -1.999 3.001 1.00 0.00 C ATOM 177 CG2 ILE A 11 -5.167 -3.841 1.293 1.00 0.00 C ATOM 178 CD1 ILE A 11 -6.455 -1.660 3.020 1.00 0.00 C ATOM 0 H ILE A 11 -2.657 -0.660 1.556 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.696 -3.461 2.461 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.700 -1.798 0.874 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.777 -2.746 3.769 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.408 -1.108 3.267 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.245 -3.683 1.267 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.827 -4.182 0.315 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.929 -4.595 2.043 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.732 -1.294 4.009 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -6.661 -0.889 2.277 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -7.036 -2.552 2.788 1.00 0.00 H new ATOM 190 N VAL A 12 -2.070 -4.445 0.242 1.00 0.00 N ATOM 191 CA VAL A 12 -1.609 -5.016 -1.006 1.00 0.00 C ATOM 192 C VAL A 12 -2.703 -5.948 -1.560 1.00 0.00 C ATOM 193 O VAL A 12 -2.834 -7.097 -1.114 1.00 0.00 O ATOM 194 CB VAL A 12 -0.291 -5.827 -0.809 1.00 0.00 C ATOM 195 CG1 VAL A 12 0.277 -6.291 -2.139 1.00 0.00 C ATOM 196 CG2 VAL A 12 0.746 -5.026 -0.029 1.00 0.00 C ATOM 0 H VAL A 12 -2.089 -5.103 1.021 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.405 -4.204 -1.704 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.541 -6.711 -0.223 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.195 -6.853 -1.966 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.450 -6.929 -2.642 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.494 -5.425 -2.764 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.651 -5.621 0.090 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.982 -4.111 -0.572 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.347 -4.773 0.953 1.00 0.00 H new ATOM 206 N PRO A 13 -3.561 -5.449 -2.473 1.00 0.00 N ATOM 207 CA PRO A 13 -4.638 -6.244 -3.059 1.00 0.00 C ATOM 208 C PRO A 13 -4.142 -7.197 -4.155 1.00 0.00 C ATOM 209 O PRO A 13 -4.743 -8.250 -4.402 1.00 0.00 O ATOM 210 CB PRO A 13 -5.581 -5.191 -3.672 1.00 0.00 C ATOM 211 CG PRO A 13 -5.041 -3.863 -3.252 1.00 0.00 C ATOM 212 CD PRO A 13 -3.591 -4.073 -2.968 1.00 0.00 C ATOM 0 HA PRO A 13 -5.109 -6.882 -2.311 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -5.608 -5.276 -4.758 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -6.602 -5.327 -3.317 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -5.180 -3.120 -4.038 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.561 -3.493 -2.368 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.980 -3.950 -3.863 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -3.216 -3.367 -2.227 1.00 0.00 H new ATOM 220 N ILE A 14 -3.073 -6.819 -4.815 1.00 0.00 N ATOM 221 CA ILE A 14 -2.487 -7.596 -5.894 1.00 0.00 C ATOM 222 C ILE A 14 -0.993 -7.465 -5.742 1.00 0.00 C ATOM 223 O ILE A 14 -0.532 -6.406 -5.347 1.00 0.00 O ATOM 224 CB ILE A 14 -2.894 -7.028 -7.306 1.00 0.00 C ATOM 225 CG1 ILE A 14 -4.421 -6.964 -7.471 1.00 0.00 C ATOM 226 CG2 ILE A 14 -2.275 -7.853 -8.437 1.00 0.00 C ATOM 227 CD1 ILE A 14 -4.874 -6.327 -8.767 1.00 0.00 C ATOM 0 H ILE A 14 -2.575 -5.951 -4.619 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.833 -8.628 -5.838 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.503 -6.012 -7.365 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.825 -7.975 -7.414 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.843 -6.405 -6.636 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.575 -7.435 -9.398 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.189 -7.827 -8.353 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -2.620 -8.884 -8.366 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.963 -6.320 -8.808 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.502 -5.304 -8.819 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.483 -6.898 -9.609 1.00 0.00 H new ATOM 239 N LEU A 15 -0.247 -8.515 -5.999 1.00 0.00 N ATOM 240 CA LEU A 15 1.202 -8.431 -5.913 1.00 0.00 C ATOM 241 C LEU A 15 1.728 -7.365 -6.885 1.00 0.00 C ATOM 242 O LEU A 15 1.465 -7.418 -8.096 1.00 0.00 O ATOM 243 CB LEU A 15 1.909 -9.805 -6.144 1.00 0.00 C ATOM 244 CG LEU A 15 1.788 -10.491 -7.535 1.00 0.00 C ATOM 245 CD1 LEU A 15 2.733 -11.677 -7.612 1.00 0.00 C ATOM 246 CD2 LEU A 15 0.368 -10.967 -7.818 1.00 0.00 C ATOM 0 H LEU A 15 -0.610 -9.430 -6.267 1.00 0.00 H new ATOM 0 HA LEU A 15 1.447 -8.136 -4.893 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.970 -9.668 -5.936 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.525 -10.502 -5.399 1.00 0.00 H new ATOM 0 HG LEU A 15 2.052 -9.746 -8.286 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.642 -12.152 -8.589 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.758 -11.335 -7.468 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.478 -12.396 -6.834 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.331 -11.439 -8.800 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.067 -11.687 -7.057 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.312 -10.115 -7.800 1.00 0.00 H new ATOM 258 N GLY A 16 2.399 -6.378 -6.335 1.00 0.00 N ATOM 259 CA GLY A 16 2.943 -5.299 -7.122 1.00 0.00 C ATOM 260 C GLY A 16 2.035 -4.083 -7.144 1.00 0.00 C ATOM 261 O GLY A 16 2.407 -3.028 -7.663 1.00 0.00 O ATOM 0 H GLY A 16 2.581 -6.302 -5.334 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.916 -5.015 -6.721 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.108 -5.645 -8.143 1.00 0.00 H new ATOM 265 N PHE A 17 0.862 -4.206 -6.565 1.00 0.00 N ATOM 266 CA PHE A 17 -0.078 -3.113 -6.505 1.00 0.00 C ATOM 267 C PHE A 17 -0.492 -2.887 -5.074 1.00 0.00 C ATOM 268 O PHE A 17 -0.823 -3.827 -4.363 1.00 0.00 O ATOM 269 CB PHE A 17 -1.315 -3.383 -7.386 1.00 0.00 C ATOM 270 CG PHE A 17 -2.361 -2.294 -7.325 1.00 0.00 C ATOM 271 CD1 PHE A 17 -2.167 -1.093 -7.981 1.00 0.00 C ATOM 272 CD2 PHE A 17 -3.531 -2.473 -6.599 1.00 0.00 C ATOM 273 CE1 PHE A 17 -3.113 -0.091 -7.915 1.00 0.00 C ATOM 274 CE2 PHE A 17 -4.481 -1.474 -6.532 1.00 0.00 C ATOM 275 CZ PHE A 17 -4.272 -0.281 -7.189 1.00 0.00 C ATOM 0 H PHE A 17 0.534 -5.065 -6.124 1.00 0.00 H new ATOM 0 HA PHE A 17 0.409 -2.217 -6.891 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.992 -3.506 -8.420 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.768 -4.326 -7.080 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.264 -0.937 -8.552 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.700 -3.405 -6.080 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -2.947 0.843 -8.432 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -5.387 -1.627 -5.965 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.013 0.503 -7.136 1.00 0.00 H new ATOM 285 N VAL A 18 -0.481 -1.663 -4.656 1.00 0.00 N ATOM 286 CA VAL A 18 -0.850 -1.333 -3.316 1.00 0.00 C ATOM 287 C VAL A 18 -1.996 -0.362 -3.333 1.00 0.00 C ATOM 288 O VAL A 18 -2.120 0.453 -4.258 1.00 0.00 O ATOM 289 CB VAL A 18 0.337 -0.755 -2.512 1.00 0.00 C ATOM 290 CG1 VAL A 18 1.440 -1.798 -2.407 1.00 0.00 C ATOM 291 CG2 VAL A 18 0.865 0.524 -3.162 1.00 0.00 C ATOM 0 H VAL A 18 -0.217 -0.864 -5.232 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.157 -2.252 -2.816 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.009 -0.500 -1.510 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.276 -1.388 -1.840 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.057 -2.683 -1.900 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.779 -2.071 -3.406 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.700 0.911 -2.578 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.202 0.305 -4.175 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.070 1.269 -3.197 1.00 0.00 H new ATOM 301 N TYR A 19 -2.845 -0.454 -2.358 1.00 0.00 N ATOM 302 CA TYR A 19 -3.958 0.411 -2.297 1.00 0.00 C ATOM 303 C TYR A 19 -3.722 1.466 -1.246 1.00 0.00 C ATOM 304 O TYR A 19 -3.742 1.204 -0.036 1.00 0.00 O ATOM 305 CB TYR A 19 -5.255 -0.353 -2.034 1.00 0.00 C ATOM 306 CG TYR A 19 -6.505 0.463 -2.300 1.00 0.00 C ATOM 307 CD1 TYR A 19 -6.928 0.691 -3.604 1.00 0.00 C ATOM 308 CD2 TYR A 19 -7.272 0.988 -1.266 1.00 0.00 C ATOM 309 CE1 TYR A 19 -8.069 1.411 -3.871 1.00 0.00 C ATOM 310 CE2 TYR A 19 -8.418 1.718 -1.531 1.00 0.00 C ATOM 311 CZ TYR A 19 -8.809 1.924 -2.834 1.00 0.00 C ATOM 312 OH TYR A 19 -9.967 2.616 -3.107 1.00 0.00 O ATOM 0 H TYR A 19 -2.779 -1.127 -1.594 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.071 0.896 -3.266 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.274 -1.246 -2.659 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.265 -0.690 -0.997 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -6.349 0.295 -4.425 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.970 0.824 -0.242 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -8.382 1.572 -4.892 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -9.003 2.124 -0.719 1.00 0.00 H new ATOM 0 HH TYR A 19 -9.882 3.537 -2.784 1.00 0.00 H new ATOM 322 N CYS A 20 -3.461 2.614 -1.729 1.00 0.00 N ATOM 323 CA CYS A 20 -3.274 3.819 -0.992 1.00 0.00 C ATOM 324 C CYS A 20 -3.761 4.884 -1.924 1.00 0.00 C ATOM 325 O CYS A 20 -4.249 4.555 -3.026 1.00 0.00 O ATOM 326 CB CYS A 20 -1.769 4.069 -0.635 1.00 0.00 C ATOM 327 SG CYS A 20 -1.019 2.917 0.588 1.00 0.00 S ATOM 0 H CYS A 20 -3.362 2.759 -2.734 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.801 3.792 -0.038 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.186 4.018 -1.555 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.672 5.085 -0.252 1.00 0.00 H new ATOM 332 N CYS A 21 -3.709 6.102 -1.517 1.00 0.00 N ATOM 333 CA CYS A 21 -4.050 7.189 -2.399 1.00 0.00 C ATOM 334 C CYS A 21 -3.077 7.253 -3.587 1.00 0.00 C ATOM 335 O CYS A 21 -1.923 6.806 -3.484 1.00 0.00 O ATOM 336 CB CYS A 21 -4.117 8.502 -1.628 1.00 0.00 C ATOM 337 SG CYS A 21 -5.462 8.547 -0.388 1.00 0.00 S ATOM 0 H CYS A 21 -3.434 6.384 -0.576 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.042 7.010 -2.814 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.164 8.669 -1.126 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.255 9.322 -2.333 1.00 0.00 H new ATOM 342 N PRO A 22 -3.544 7.741 -4.733 1.00 0.00 N ATOM 343 CA PRO A 22 -2.740 7.811 -5.943 1.00 0.00 C ATOM 344 C PRO A 22 -1.531 8.731 -5.774 1.00 0.00 C ATOM 345 O PRO A 22 -1.600 9.766 -5.080 1.00 0.00 O ATOM 346 CB PRO A 22 -3.706 8.371 -6.995 1.00 0.00 C ATOM 347 CG PRO A 22 -4.790 9.027 -6.220 1.00 0.00 C ATOM 348 CD PRO A 22 -4.898 8.274 -4.938 1.00 0.00 C ATOM 0 HA PRO A 22 -2.326 6.840 -6.214 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.204 9.083 -7.650 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.101 7.577 -7.629 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.558 10.076 -6.037 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.732 9.000 -6.768 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.202 8.923 -4.117 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.637 7.476 -5.003 1.00 0.00 H new ATOM 356 N GLY A 23 -0.437 8.351 -6.376 1.00 0.00 N ATOM 357 CA GLY A 23 0.762 9.140 -6.294 1.00 0.00 C ATOM 358 C GLY A 23 1.662 8.685 -5.176 1.00 0.00 C ATOM 359 O GLY A 23 2.658 9.339 -4.858 1.00 0.00 O ATOM 0 H GLY A 23 -0.351 7.499 -6.930 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.300 9.080 -7.240 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.498 10.187 -6.143 1.00 0.00 H new ATOM 363 N LEU A 24 1.320 7.576 -4.566 1.00 0.00 N ATOM 364 CA LEU A 24 2.111 7.047 -3.482 1.00 0.00 C ATOM 365 C LEU A 24 2.646 5.702 -3.870 1.00 0.00 C ATOM 366 O LEU A 24 2.109 5.047 -4.775 1.00 0.00 O ATOM 367 CB LEU A 24 1.277 6.909 -2.209 1.00 0.00 C ATOM 368 CG LEU A 24 0.480 8.150 -1.808 1.00 0.00 C ATOM 369 CD1 LEU A 24 -0.439 7.844 -0.655 1.00 0.00 C ATOM 370 CD2 LEU A 24 1.413 9.297 -1.464 1.00 0.00 C ATOM 0 H LEU A 24 0.497 7.021 -4.803 1.00 0.00 H new ATOM 0 HA LEU A 24 2.931 7.738 -3.285 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.583 6.079 -2.338 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.942 6.644 -1.387 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.132 8.452 -2.658 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.996 8.741 -0.386 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.136 7.057 -0.944 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.149 7.512 0.201 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.826 10.171 -1.181 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.055 9.007 -0.633 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.028 9.538 -2.331 1.00 0.00 H new ATOM 382 N ILE A 25 3.692 5.305 -3.225 1.00 0.00 N ATOM 383 CA ILE A 25 4.298 4.009 -3.445 1.00 0.00 C ATOM 384 C ILE A 25 4.537 3.351 -2.109 1.00 0.00 C ATOM 385 O ILE A 25 4.848 4.033 -1.140 1.00 0.00 O ATOM 386 CB ILE A 25 5.647 4.096 -4.232 1.00 0.00 C ATOM 387 CG1 ILE A 25 6.636 5.064 -3.542 1.00 0.00 C ATOM 388 CG2 ILE A 25 5.407 4.488 -5.690 1.00 0.00 C ATOM 389 CD1 ILE A 25 8.001 5.143 -4.201 1.00 0.00 C ATOM 0 H ILE A 25 4.165 5.869 -2.519 1.00 0.00 H new ATOM 0 HA ILE A 25 3.611 3.422 -4.055 1.00 0.00 H new ATOM 0 HB ILE A 25 6.102 3.106 -4.227 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.196 6.061 -3.525 1.00 0.00 H new ATOM 0 HG13 ILE A 25 6.764 4.754 -2.505 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.361 4.541 -6.214 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.772 3.742 -6.168 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.917 5.461 -5.729 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.630 5.844 -3.652 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.466 4.157 -4.195 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.889 5.485 -5.230 1.00 0.00 H new ATOM 401 N CYS A 26 4.355 2.068 -2.028 1.00 0.00 N ATOM 402 CA CYS A 26 4.597 1.371 -0.793 1.00 0.00 C ATOM 403 C CYS A 26 6.025 0.897 -0.799 1.00 0.00 C ATOM 404 O CYS A 26 6.373 -0.102 -1.444 1.00 0.00 O ATOM 405 CB CYS A 26 3.610 0.228 -0.601 1.00 0.00 C ATOM 406 SG CYS A 26 3.384 -0.332 1.122 1.00 0.00 S ATOM 0 H CYS A 26 4.040 1.479 -2.799 1.00 0.00 H new ATOM 0 HA CYS A 26 4.445 2.040 0.054 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.642 0.537 -0.994 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.942 -0.620 -1.200 1.00 0.00 H new ATOM 411 N GLY A 27 6.864 1.672 -0.157 1.00 0.00 N ATOM 412 CA GLY A 27 8.273 1.406 -0.133 1.00 0.00 C ATOM 413 C GLY A 27 8.633 0.278 0.796 1.00 0.00 C ATOM 414 O GLY A 27 8.733 -0.870 0.352 1.00 0.00 O ATOM 0 H GLY A 27 6.585 2.504 0.362 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.611 1.164 -1.141 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.804 2.307 0.173 1.00 0.00 H new ATOM 418 N PRO A 28 8.808 0.549 2.098 1.00 0.00 N ATOM 419 CA PRO A 28 9.203 -0.471 3.047 1.00 0.00 C ATOM 420 C PRO A 28 8.047 -1.414 3.378 1.00 0.00 C ATOM 421 O PRO A 28 7.997 -2.549 2.888 1.00 0.00 O ATOM 422 CB PRO A 28 9.663 0.316 4.285 1.00 0.00 C ATOM 423 CG PRO A 28 9.577 1.766 3.911 1.00 0.00 C ATOM 424 CD PRO A 28 8.642 1.859 2.745 1.00 0.00 C ATOM 0 HA PRO A 28 9.988 -1.116 2.653 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.029 0.097 5.144 1.00 0.00 H new ATOM 0 HB3 PRO A 28 10.681 0.045 4.563 1.00 0.00 H new ATOM 0 HG2 PRO A 28 9.210 2.360 4.748 1.00 0.00 H new ATOM 0 HG3 PRO A 28 10.561 2.157 3.650 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.613 2.027 3.063 1.00 0.00 H new ATOM 0 HD3 PRO A 28 8.907 2.678 2.077 1.00 0.00 H new ATOM 432 N PHE A 29 7.119 -0.954 4.182 1.00 0.00 N ATOM 433 CA PHE A 29 5.948 -1.738 4.510 1.00 0.00 C ATOM 434 C PHE A 29 4.709 -0.840 4.410 1.00 0.00 C ATOM 435 O PHE A 29 3.566 -1.299 4.493 1.00 0.00 O ATOM 436 CB PHE A 29 6.110 -2.310 5.930 1.00 0.00 C ATOM 437 CG PHE A 29 5.117 -3.367 6.317 1.00 0.00 C ATOM 438 CD1 PHE A 29 5.286 -4.662 5.884 1.00 0.00 C ATOM 439 CD2 PHE A 29 4.033 -3.071 7.117 1.00 0.00 C ATOM 440 CE1 PHE A 29 4.392 -5.652 6.236 1.00 0.00 C ATOM 441 CE2 PHE A 29 3.134 -4.057 7.475 1.00 0.00 C ATOM 442 CZ PHE A 29 3.315 -5.348 7.033 1.00 0.00 C ATOM 0 H PHE A 29 7.151 -0.036 4.625 1.00 0.00 H new ATOM 0 HA PHE A 29 5.831 -2.570 3.816 1.00 0.00 H new ATOM 0 HB2 PHE A 29 7.113 -2.727 6.023 1.00 0.00 H new ATOM 0 HB3 PHE A 29 6.038 -1.490 6.644 1.00 0.00 H new ATOM 0 HD1 PHE A 29 6.132 -4.907 5.259 1.00 0.00 H new ATOM 0 HD2 PHE A 29 3.886 -2.060 7.466 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.538 -6.663 5.886 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.289 -3.815 8.102 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.613 -6.120 7.312 1.00 0.00 H new ATOM 452 N VAL A 30 4.960 0.445 4.193 1.00 0.00 N ATOM 453 CA VAL A 30 3.918 1.446 4.119 1.00 0.00 C ATOM 454 C VAL A 30 4.136 2.325 2.893 1.00 0.00 C ATOM 455 O VAL A 30 5.220 2.285 2.275 1.00 0.00 O ATOM 456 CB VAL A 30 3.872 2.342 5.398 1.00 0.00 C ATOM 457 CG1 VAL A 30 3.527 1.520 6.630 1.00 0.00 C ATOM 458 CG2 VAL A 30 5.192 3.075 5.605 1.00 0.00 C ATOM 0 H VAL A 30 5.900 0.818 4.063 1.00 0.00 H new ATOM 0 HA VAL A 30 2.965 0.922 4.044 1.00 0.00 H new ATOM 0 HB VAL A 30 3.088 3.084 5.249 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.502 2.169 7.505 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.551 1.055 6.495 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.281 0.746 6.774 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.130 3.690 6.502 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.997 2.349 5.718 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.394 3.710 4.743 1.00 0.00 H new ATOM 468 N CYS A 31 3.129 3.084 2.538 1.00 0.00 N ATOM 469 CA CYS A 31 3.193 3.994 1.430 1.00 0.00 C ATOM 470 C CYS A 31 3.988 5.256 1.812 1.00 0.00 C ATOM 471 O CYS A 31 4.277 5.503 2.981 1.00 0.00 O ATOM 472 CB CYS A 31 1.771 4.286 0.873 1.00 0.00 C ATOM 473 SG CYS A 31 0.964 2.833 0.072 1.00 0.00 S ATOM 0 H CYS A 31 2.230 3.084 3.020 1.00 0.00 H new ATOM 0 HA CYS A 31 3.742 3.531 0.610 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.138 4.636 1.688 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.836 5.098 0.148 1.00 0.00 H new ATOM 478 N VAL A 32 4.332 6.022 0.832 1.00 0.00 N ATOM 479 CA VAL A 32 5.204 7.168 0.947 1.00 0.00 C ATOM 480 C VAL A 32 5.302 7.781 -0.433 1.00 0.00 C ATOM 481 O VAL A 32 4.619 7.277 -1.357 1.00 0.00 O ATOM 482 CB VAL A 32 6.633 6.770 1.455 1.00 0.00 C ATOM 483 CG1 VAL A 32 7.279 5.715 0.561 1.00 0.00 C ATOM 484 CG2 VAL A 32 7.532 7.992 1.562 1.00 0.00 C ATOM 0 H VAL A 32 4.003 5.868 -0.121 1.00 0.00 H new ATOM 0 HA VAL A 32 4.797 7.869 1.676 1.00 0.00 H new ATOM 0 HB VAL A 32 6.511 6.337 2.448 1.00 0.00 H new ATOM 0 HG11 VAL A 32 8.268 5.467 0.947 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.659 4.819 0.549 1.00 0.00 H new ATOM 0 HG13 VAL A 32 7.373 6.105 -0.453 1.00 0.00 H new ATOM 0 HG21 VAL A 32 8.517 7.689 1.916 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.627 8.461 0.583 1.00 0.00 H new ATOM 0 HG23 VAL A 32 7.097 8.703 2.264 1.00 0.00 H new TER 494 VAL A 32