USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 234 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 166:sc= 0.598 USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN :FLIP amide:sc= -0.135 F(o=-0.9,f=-0.13) USER MOD Single : A 11 LYS NZ :NH3+ 151:sc= 1.07 (180deg=-0.536) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HE2:sc= 0.966 K(o=0.97,f=-3.4!) USER MOD Single : A 23 HIS : no HE2:sc= 0.863 K(o=0.86,f=-6.7!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.181 -6.894 -2.112 1.00 0.00 N ATOM 2 CA GLY A 1 -11.703 -6.984 -2.062 1.00 0.00 C ATOM 3 C GLY A 1 -11.060 -5.619 -1.983 1.00 0.00 C ATOM 4 O GLY A 1 -11.071 -4.873 -2.962 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.585 -7.851 -2.166 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.529 -6.419 -1.255 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.467 -6.350 -2.950 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.404 -7.577 -1.198 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.340 -7.506 -2.948 1.00 0.00 H new ATOM 10 N LEU A 2 -10.503 -5.294 -0.815 1.00 0.00 N ATOM 11 CA LEU A 2 -9.868 -3.993 -0.579 1.00 0.00 C ATOM 12 C LEU A 2 -10.868 -2.860 -0.827 1.00 0.00 C ATOM 13 O LEU A 2 -12.076 -3.072 -0.736 1.00 0.00 O ATOM 14 CB LEU A 2 -8.624 -3.807 -1.470 1.00 0.00 C ATOM 15 CG LEU A 2 -7.466 -4.793 -1.247 1.00 0.00 C ATOM 16 CD1 LEU A 2 -7.270 -5.088 0.230 1.00 0.00 C ATOM 17 CD2 LEU A 2 -7.680 -6.080 -2.028 1.00 0.00 C ATOM 0 H LEU A 2 -10.478 -5.920 -0.010 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.546 -3.962 0.462 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.937 -3.878 -2.512 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.245 -2.796 -1.320 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.558 -4.319 -1.619 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.444 -5.788 0.355 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.044 -4.162 0.759 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.181 -5.526 0.638 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -6.844 -6.757 -1.850 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.606 -6.553 -1.703 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.743 -5.854 -3.092 1.00 0.00 H new ATOM 29 N ILE A 3 -10.352 -1.662 -1.127 1.00 0.00 N ATOM 30 CA ILE A 3 -11.190 -0.504 -1.461 1.00 0.00 C ATOM 31 C ILE A 3 -12.154 -0.159 -0.317 1.00 0.00 C ATOM 32 O ILE A 3 -13.294 -0.620 -0.297 1.00 0.00 O ATOM 33 CB ILE A 3 -12.009 -0.752 -2.752 1.00 0.00 C ATOM 34 CG1 ILE A 3 -11.119 -1.308 -3.874 1.00 0.00 C ATOM 35 CG2 ILE A 3 -12.685 0.532 -3.207 1.00 0.00 C ATOM 36 CD1 ILE A 3 -9.981 -0.392 -4.274 1.00 0.00 C ATOM 0 H ILE A 3 -9.351 -1.469 -1.145 1.00 0.00 H new ATOM 0 HA ILE A 3 -10.512 0.334 -1.622 1.00 0.00 H new ATOM 0 HB ILE A 3 -12.775 -1.494 -2.526 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -10.706 -2.265 -3.554 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -11.738 -1.505 -4.750 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -13.256 0.340 -4.115 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -13.356 0.887 -2.425 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -11.928 1.290 -3.408 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -9.402 -0.858 -5.071 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -10.385 0.557 -4.627 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -9.337 -0.215 -3.413 1.00 0.00 H new ATOM 48 N GLU A 4 -11.700 0.656 0.632 1.00 0.00 N ATOM 49 CA GLU A 4 -12.537 1.013 1.772 1.00 0.00 C ATOM 50 C GLU A 4 -12.198 2.411 2.281 1.00 0.00 C ATOM 51 O GLU A 4 -13.039 3.308 2.270 1.00 0.00 O ATOM 52 CB GLU A 4 -12.354 -0.006 2.902 1.00 0.00 C ATOM 53 CG GLU A 4 -13.625 -0.300 3.694 1.00 0.00 C ATOM 54 CD GLU A 4 -14.204 0.916 4.389 1.00 0.00 C ATOM 55 OE1 GLU A 4 -13.743 1.251 5.499 1.00 0.00 O ATOM 56 OE2 GLU A 4 -15.138 1.534 3.837 1.00 0.00 O ATOM 0 H GLU A 4 -10.771 1.076 0.635 1.00 0.00 H new ATOM 0 HA GLU A 4 -13.576 1.006 1.443 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -11.980 -0.938 2.478 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -11.590 0.362 3.587 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -14.375 -0.714 3.020 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -13.409 -1.065 4.439 1.00 0.00 H new ATOM 63 N SER A 5 -10.960 2.587 2.714 1.00 0.00 N ATOM 64 CA SER A 5 -10.525 3.829 3.342 1.00 0.00 C ATOM 65 C SER A 5 -10.485 4.992 2.346 1.00 0.00 C ATOM 66 O SER A 5 -10.700 4.811 1.146 1.00 0.00 O ATOM 67 CB SER A 5 -9.145 3.621 3.970 1.00 0.00 C ATOM 68 OG SER A 5 -8.231 3.096 3.023 1.00 0.00 O ATOM 0 H SER A 5 -10.230 1.878 2.642 1.00 0.00 H new ATOM 0 HA SER A 5 -11.249 4.092 4.113 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.770 4.569 4.356 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.226 2.941 4.818 1.00 0.00 H new ATOM 0 HG SER A 5 -7.317 3.187 3.365 1.00 0.00 H new ATOM 74 N ILE A 6 -10.239 6.192 2.863 1.00 0.00 N ATOM 75 CA ILE A 6 -10.082 7.378 2.028 1.00 0.00 C ATOM 76 C ILE A 6 -8.853 8.156 2.471 1.00 0.00 C ATOM 77 O ILE A 6 -8.658 9.319 2.111 1.00 0.00 O ATOM 78 CB ILE A 6 -11.322 8.317 2.049 1.00 0.00 C ATOM 79 CG1 ILE A 6 -11.654 8.806 3.476 1.00 0.00 C ATOM 80 CG2 ILE A 6 -12.531 7.631 1.422 1.00 0.00 C ATOM 81 CD1 ILE A 6 -12.317 7.769 4.362 1.00 0.00 C ATOM 0 H ILE A 6 -10.144 6.369 3.863 1.00 0.00 H new ATOM 0 HA ILE A 6 -9.969 7.025 1.003 1.00 0.00 H new ATOM 0 HB ILE A 6 -11.071 9.195 1.454 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -10.733 9.138 3.955 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -12.308 9.675 3.405 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -13.386 8.306 1.448 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -12.306 7.370 0.388 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -12.766 6.726 1.982 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -12.513 8.201 5.344 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -13.257 7.452 3.911 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -11.658 6.907 4.470 1.00 0.00 H new ATOM 93 N ALA A 7 -8.029 7.488 3.255 1.00 0.00 N ATOM 94 CA ALA A 7 -6.793 8.062 3.763 1.00 0.00 C ATOM 95 C ALA A 7 -5.647 7.703 2.827 1.00 0.00 C ATOM 96 O ALA A 7 -5.778 6.779 2.029 1.00 0.00 O ATOM 97 CB ALA A 7 -6.525 7.564 5.173 1.00 0.00 C ATOM 0 H ALA A 7 -8.196 6.529 3.560 1.00 0.00 H new ATOM 0 HA ALA A 7 -6.883 9.148 3.804 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.597 8.000 5.543 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.348 7.856 5.825 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.437 6.478 5.165 1.00 0.00 H new ATOM 103 N CYS A 8 -4.545 8.437 2.887 1.00 0.00 N ATOM 104 CA CYS A 8 -3.441 8.183 1.976 1.00 0.00 C ATOM 105 C CYS A 8 -2.111 8.027 2.699 1.00 0.00 C ATOM 106 O CYS A 8 -1.671 8.908 3.440 1.00 0.00 O ATOM 107 CB CYS A 8 -3.334 9.289 0.932 1.00 0.00 C ATOM 108 SG CYS A 8 -1.784 9.264 -0.016 1.00 0.00 S ATOM 0 H CYS A 8 -4.393 9.201 3.546 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.660 7.237 1.481 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.172 9.204 0.240 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.428 10.254 1.429 1.00 0.00 H new ATOM 113 N MET A 9 -1.487 6.886 2.470 1.00 0.00 N ATOM 114 CA MET A 9 -0.131 6.625 2.925 1.00 0.00 C ATOM 115 C MET A 9 0.858 6.938 1.816 1.00 0.00 C ATOM 116 O MET A 9 0.516 6.894 0.633 1.00 0.00 O ATOM 117 CB MET A 9 0.028 5.160 3.334 1.00 0.00 C ATOM 118 CG MET A 9 -0.647 4.813 4.647 1.00 0.00 C ATOM 119 SD MET A 9 -0.002 5.786 6.018 1.00 0.00 S ATOM 120 CE MET A 9 -0.787 4.977 7.404 1.00 0.00 C ATOM 0 H MET A 9 -1.908 6.109 1.960 1.00 0.00 H new ATOM 0 HA MET A 9 0.066 7.261 3.788 1.00 0.00 H new ATOM 0 HB2 MET A 9 -0.382 4.527 2.547 1.00 0.00 H new ATOM 0 HB3 MET A 9 1.090 4.927 3.410 1.00 0.00 H new ATOM 0 HG2 MET A 9 -1.720 4.980 4.558 1.00 0.00 H new ATOM 0 HG3 MET A 9 -0.506 3.753 4.858 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.485 5.467 8.330 1.00 0.00 H new ATOM 0 HE2 MET A 9 -1.870 5.040 7.296 1.00 0.00 H new ATOM 0 HE3 MET A 9 -0.485 3.930 7.433 1.00 0.00 H new ATOM 130 N GLN A 10 2.077 7.263 2.206 1.00 0.00 N ATOM 131 CA GLN A 10 3.145 7.503 1.250 1.00 0.00 C ATOM 132 C GLN A 10 4.010 6.258 1.106 1.00 0.00 C ATOM 133 O GLN A 10 3.793 5.266 1.807 1.00 0.00 O ATOM 134 CB GLN A 10 3.991 8.705 1.672 1.00 0.00 C ATOM 135 CG GLN A 10 3.197 10.000 1.753 1.00 0.00 C ATOM 136 CD GLN A 10 2.505 10.363 0.447 1.00 0.00 C ATOM 137 OE1 GLN A 10 3.115 10.028 -0.681 1.00 0.00 O flip ATOM 138 NE2 GLN A 10 1.430 10.959 0.455 1.00 0.00 N flip ATOM 0 H GLN A 10 2.354 7.367 3.182 1.00 0.00 H new ATOM 0 HA GLN A 10 2.699 7.730 0.282 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.441 8.501 2.644 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.809 8.832 0.963 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.449 9.911 2.540 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.866 10.811 2.040 1.00 0.00 H new ATOM 0 HE21 GLN A 10 0.988 11.202 1.342 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.980 11.211 -0.425 1.00 0.00 H new ATOM 147 N LYS A 11 4.980 6.313 0.203 1.00 0.00 N ATOM 148 CA LYS A 11 5.814 5.160 -0.108 1.00 0.00 C ATOM 149 C LYS A 11 6.461 4.573 1.146 1.00 0.00 C ATOM 150 O LYS A 11 7.076 5.289 1.938 1.00 0.00 O ATOM 151 CB LYS A 11 6.896 5.541 -1.113 1.00 0.00 C ATOM 152 CG LYS A 11 7.695 4.344 -1.610 1.00 0.00 C ATOM 153 CD LYS A 11 8.746 4.747 -2.636 1.00 0.00 C ATOM 154 CE LYS A 11 9.361 3.526 -3.310 1.00 0.00 C ATOM 155 NZ LYS A 11 8.322 2.656 -3.922 1.00 0.00 N ATOM 0 H LYS A 11 5.210 7.151 -0.331 1.00 0.00 H new ATOM 0 HA LYS A 11 5.165 4.399 -0.542 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.434 6.041 -1.964 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.575 6.258 -0.653 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.181 3.856 -0.765 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.017 3.614 -2.053 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.293 5.391 -3.390 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.529 5.328 -2.149 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.064 3.849 -4.078 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.930 2.954 -2.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.726 2.156 -4.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.992 1.963 -3.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.520 3.240 -4.235 1.00 0.00 H new ATOM 169 N GLY A 12 6.297 3.268 1.323 1.00 0.00 N ATOM 170 CA GLY A 12 6.933 2.579 2.429 1.00 0.00 C ATOM 171 C GLY A 12 6.085 2.548 3.686 1.00 0.00 C ATOM 172 O GLY A 12 6.485 1.965 4.694 1.00 0.00 O ATOM 0 H GLY A 12 5.732 2.672 0.717 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.161 1.556 2.128 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.883 3.065 2.652 1.00 0.00 H new ATOM 176 N LEU A 13 4.922 3.175 3.639 1.00 0.00 N ATOM 177 CA LEU A 13 4.026 3.198 4.783 1.00 0.00 C ATOM 178 C LEU A 13 3.013 2.066 4.689 1.00 0.00 C ATOM 179 O LEU A 13 2.692 1.606 3.595 1.00 0.00 O ATOM 180 CB LEU A 13 3.306 4.542 4.873 1.00 0.00 C ATOM 181 CG LEU A 13 4.052 5.649 5.624 1.00 0.00 C ATOM 182 CD1 LEU A 13 5.380 5.978 4.963 1.00 0.00 C ATOM 183 CD2 LEU A 13 3.183 6.887 5.715 1.00 0.00 C ATOM 0 H LEU A 13 4.576 3.675 2.820 1.00 0.00 H new ATOM 0 HA LEU A 13 4.621 3.060 5.686 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.100 4.891 3.861 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.343 4.385 5.359 1.00 0.00 H new ATOM 0 HG LEU A 13 4.269 5.288 6.629 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.880 6.767 5.524 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.010 5.088 4.949 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.204 6.315 3.941 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.720 7.670 6.250 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.939 7.235 4.711 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.263 6.648 6.249 1.00 0.00 H new ATOM 195 N PRO A 14 2.507 1.595 5.839 1.00 0.00 N ATOM 196 CA PRO A 14 1.555 0.487 5.892 1.00 0.00 C ATOM 197 C PRO A 14 0.201 0.870 5.313 1.00 0.00 C ATOM 198 O PRO A 14 -0.448 1.797 5.794 1.00 0.00 O ATOM 199 CB PRO A 14 1.419 0.176 7.393 1.00 0.00 C ATOM 200 CG PRO A 14 2.515 0.936 8.062 1.00 0.00 C ATOM 201 CD PRO A 14 2.811 2.112 7.177 1.00 0.00 C ATOM 0 HA PRO A 14 1.899 -0.364 5.304 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.443 0.482 7.770 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.512 -0.894 7.582 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.211 1.264 9.056 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.400 0.312 8.189 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.192 2.973 7.428 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.850 2.431 7.261 1.00 0.00 H new ATOM 209 N CYS A 15 -0.220 0.153 4.287 1.00 0.00 N ATOM 210 CA CYS A 15 -1.511 0.385 3.672 1.00 0.00 C ATOM 211 C CYS A 15 -2.222 -0.952 3.557 1.00 0.00 C ATOM 212 O CYS A 15 -1.585 -1.970 3.289 1.00 0.00 O ATOM 213 CB CYS A 15 -1.340 1.038 2.297 1.00 0.00 C ATOM 214 SG CYS A 15 -0.840 -0.110 0.973 1.00 0.00 S ATOM 0 H CYS A 15 0.319 -0.600 3.860 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.104 1.067 4.281 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.280 1.512 2.014 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.595 1.830 2.375 1.00 0.00 H new ATOM 219 N MET A 16 -3.521 -0.967 3.792 1.00 0.00 N ATOM 220 CA MET A 16 -4.242 -2.232 3.855 1.00 0.00 C ATOM 221 C MET A 16 -5.054 -2.465 2.593 1.00 0.00 C ATOM 222 O MET A 16 -5.176 -3.594 2.124 1.00 0.00 O ATOM 223 CB MET A 16 -5.139 -2.290 5.102 1.00 0.00 C ATOM 224 CG MET A 16 -4.366 -2.086 6.394 1.00 0.00 C ATOM 225 SD MET A 16 -3.163 -3.398 6.692 1.00 0.00 S ATOM 226 CE MET A 16 -2.044 -2.577 7.819 1.00 0.00 C ATOM 0 H MET A 16 -4.093 -0.136 3.940 1.00 0.00 H new ATOM 0 HA MET A 16 -3.505 -3.032 3.929 1.00 0.00 H new ATOM 0 HB2 MET A 16 -5.913 -1.527 5.023 1.00 0.00 H new ATOM 0 HB3 MET A 16 -5.645 -3.255 5.135 1.00 0.00 H new ATOM 0 HG2 MET A 16 -3.851 -1.126 6.358 1.00 0.00 H new ATOM 0 HG3 MET A 16 -5.065 -2.042 7.229 1.00 0.00 H new ATOM 0 HE1 MET A 16 -1.242 -3.260 8.097 1.00 0.00 H new ATOM 0 HE2 MET A 16 -1.620 -1.698 7.334 1.00 0.00 H new ATOM 0 HE3 MET A 16 -2.587 -2.272 8.713 1.00 0.00 H new ATOM 236 N GLU A 17 -5.599 -1.398 2.040 1.00 0.00 N ATOM 237 CA GLU A 17 -6.388 -1.493 0.828 1.00 0.00 C ATOM 238 C GLU A 17 -5.900 -0.505 -0.213 1.00 0.00 C ATOM 239 O GLU A 17 -5.343 0.528 0.133 1.00 0.00 O ATOM 240 CB GLU A 17 -7.875 -1.264 1.117 1.00 0.00 C ATOM 241 CG GLU A 17 -8.176 0.019 1.869 1.00 0.00 C ATOM 242 CD GLU A 17 -7.862 -0.089 3.349 1.00 0.00 C ATOM 243 OE1 GLU A 17 -8.645 -0.732 4.079 1.00 0.00 O ATOM 244 OE2 GLU A 17 -6.821 0.439 3.782 1.00 0.00 O ATOM 0 H GLU A 17 -5.509 -0.453 2.413 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.267 -2.502 0.434 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.419 -1.254 0.173 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.255 -2.107 1.694 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.597 0.835 1.436 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -9.228 0.273 1.742 1.00 0.00 H new ATOM 251 N HIS A 18 -6.124 -0.829 -1.480 1.00 0.00 N ATOM 252 CA HIS A 18 -5.597 -0.048 -2.605 1.00 0.00 C ATOM 253 C HIS A 18 -5.780 1.458 -2.427 1.00 0.00 C ATOM 254 O HIS A 18 -4.850 2.233 -2.651 1.00 0.00 O ATOM 255 CB HIS A 18 -6.274 -0.488 -3.903 1.00 0.00 C ATOM 256 CG HIS A 18 -5.684 -1.727 -4.500 1.00 0.00 C ATOM 257 ND1 HIS A 18 -4.765 -1.701 -5.523 1.00 0.00 N ATOM 258 CD2 HIS A 18 -5.875 -3.030 -4.202 1.00 0.00 C ATOM 259 CE1 HIS A 18 -4.413 -2.934 -5.827 1.00 0.00 C ATOM 260 NE2 HIS A 18 -5.072 -3.760 -5.039 1.00 0.00 N ATOM 0 H HIS A 18 -6.675 -1.639 -1.763 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.525 -0.241 -2.645 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.333 -0.657 -3.710 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.208 0.322 -4.630 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -4.411 -0.858 -5.976 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -6.537 -3.424 -3.445 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -3.705 -3.219 -6.591 1.00 0.00 H new ATOM 269 N VAL A 19 -6.964 1.857 -1.986 1.00 0.00 N ATOM 270 CA VAL A 19 -7.323 3.269 -1.908 1.00 0.00 C ATOM 271 C VAL A 19 -6.684 3.971 -0.713 1.00 0.00 C ATOM 272 O VAL A 19 -6.864 5.173 -0.528 1.00 0.00 O ATOM 273 CB VAL A 19 -8.844 3.451 -1.838 1.00 0.00 C ATOM 274 CG1 VAL A 19 -9.499 2.978 -3.123 1.00 0.00 C ATOM 275 CG2 VAL A 19 -9.410 2.720 -0.633 1.00 0.00 C ATOM 0 H VAL A 19 -7.697 1.220 -1.675 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.938 3.727 -2.819 1.00 0.00 H new ATOM 0 HB VAL A 19 -9.063 4.513 -1.723 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -10.578 3.115 -3.053 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -9.113 3.556 -3.962 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.277 1.922 -3.277 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -10.491 2.859 -0.598 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -9.183 1.657 -0.713 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -8.963 3.119 0.278 1.00 0.00 H new ATOM 285 N ASP A 20 -5.947 3.224 0.094 1.00 0.00 N ATOM 286 CA ASP A 20 -5.249 3.803 1.237 1.00 0.00 C ATOM 287 C ASP A 20 -3.973 4.479 0.751 1.00 0.00 C ATOM 288 O ASP A 20 -3.363 5.281 1.448 1.00 0.00 O ATOM 289 CB ASP A 20 -4.926 2.722 2.275 1.00 0.00 C ATOM 290 CG ASP A 20 -4.682 3.290 3.659 1.00 0.00 C ATOM 291 OD1 ASP A 20 -5.671 3.633 4.350 1.00 0.00 O ATOM 292 OD2 ASP A 20 -3.510 3.386 4.075 1.00 0.00 O ATOM 0 H ASP A 20 -5.815 2.219 -0.018 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.890 4.544 1.715 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.750 2.010 2.320 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.044 2.169 1.954 1.00 0.00 H new ATOM 297 N CYS A 21 -3.567 4.116 -0.453 1.00 0.00 N ATOM 298 CA CYS A 21 -2.440 4.751 -1.120 1.00 0.00 C ATOM 299 C CYS A 21 -2.915 5.755 -2.162 1.00 0.00 C ATOM 300 O CYS A 21 -3.810 5.456 -2.952 1.00 0.00 O ATOM 301 CB CYS A 21 -1.568 3.694 -1.793 1.00 0.00 C ATOM 302 SG CYS A 21 -0.428 2.850 -0.666 1.00 0.00 S ATOM 0 H CYS A 21 -4.008 3.374 -0.997 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.858 5.282 -0.366 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.213 2.952 -2.263 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.992 4.166 -2.589 1.00 0.00 H new ATOM 307 N CYS A 22 -2.309 6.943 -2.170 1.00 0.00 N ATOM 308 CA CYS A 22 -2.544 7.920 -3.240 1.00 0.00 C ATOM 309 C CYS A 22 -2.213 7.325 -4.608 1.00 0.00 C ATOM 310 O CYS A 22 -2.802 7.704 -5.616 1.00 0.00 O ATOM 311 CB CYS A 22 -1.705 9.186 -3.042 1.00 0.00 C ATOM 312 SG CYS A 22 -2.267 10.276 -1.699 1.00 0.00 S ATOM 0 H CYS A 22 -1.654 7.253 -1.452 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.601 8.181 -3.198 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.674 8.893 -2.845 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.703 9.752 -3.973 1.00 0.00 H new ATOM 317 N HIS A 23 -1.253 6.402 -4.638 1.00 0.00 N ATOM 318 CA HIS A 23 -0.847 5.765 -5.891 1.00 0.00 C ATOM 319 C HIS A 23 -1.698 4.530 -6.196 1.00 0.00 C ATOM 320 O HIS A 23 -1.449 3.824 -7.171 1.00 0.00 O ATOM 321 CB HIS A 23 0.645 5.396 -5.866 1.00 0.00 C ATOM 322 CG HIS A 23 1.556 6.581 -5.707 1.00 0.00 C ATOM 323 ND1 HIS A 23 2.741 6.536 -5.006 1.00 0.00 N ATOM 324 CD2 HIS A 23 1.453 7.848 -6.174 1.00 0.00 C ATOM 325 CE1 HIS A 23 3.323 7.718 -5.048 1.00 0.00 C ATOM 326 NE2 HIS A 23 2.563 8.530 -5.750 1.00 0.00 N ATOM 0 H HIS A 23 -0.744 6.080 -3.815 1.00 0.00 H new ATOM 0 HA HIS A 23 -1.009 6.490 -6.689 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.824 4.698 -5.048 1.00 0.00 H new ATOM 0 HB3 HIS A 23 0.897 4.876 -6.790 1.00 0.00 H new ATOM 0 HD1 HIS A 23 3.111 5.714 -4.528 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.646 8.247 -6.770 1.00 0.00 H new ATOM 0 HE1 HIS A 23 4.264 7.976 -4.585 1.00 0.00 H new ATOM 335 N GLY A 24 -2.690 4.272 -5.348 1.00 0.00 N ATOM 336 CA GLY A 24 -3.695 3.262 -5.636 1.00 0.00 C ATOM 337 C GLY A 24 -3.220 1.817 -5.563 1.00 0.00 C ATOM 338 O GLY A 24 -4.020 0.902 -5.751 1.00 0.00 O ATOM 0 H GLY A 24 -2.816 4.751 -4.456 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.522 3.389 -4.937 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.091 3.445 -6.635 1.00 0.00 H new ATOM 342 N VAL A 25 -1.944 1.579 -5.291 1.00 0.00 N ATOM 343 CA VAL A 25 -1.436 0.214 -5.316 1.00 0.00 C ATOM 344 C VAL A 25 -0.938 -0.244 -3.953 1.00 0.00 C ATOM 345 O VAL A 25 0.086 0.230 -3.456 1.00 0.00 O ATOM 346 CB VAL A 25 -0.297 0.050 -6.332 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.113 -1.410 -6.428 1.00 0.00 C ATOM 348 CG2 VAL A 25 -0.712 0.589 -7.690 1.00 0.00 C ATOM 0 H VAL A 25 -1.256 2.294 -5.056 1.00 0.00 H new ATOM 0 HA VAL A 25 -2.282 -0.407 -5.611 1.00 0.00 H new ATOM 0 HB VAL A 25 0.563 0.626 -5.991 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.921 -1.514 -7.152 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.452 -1.758 -5.452 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.740 -2.007 -6.749 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.108 0.464 -8.397 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.585 0.043 -8.047 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.957 1.647 -7.602 1.00 0.00 H new ATOM 358 N CYS A 26 -1.680 -1.160 -3.355 1.00 0.00 N ATOM 359 CA CYS A 26 -1.253 -1.825 -2.135 1.00 0.00 C ATOM 360 C CYS A 26 -0.873 -3.270 -2.425 1.00 0.00 C ATOM 361 O CYS A 26 -1.658 -4.014 -3.012 1.00 0.00 O ATOM 362 CB CYS A 26 -2.347 -1.751 -1.075 1.00 0.00 C ATOM 363 SG CYS A 26 -2.451 -0.130 -0.262 1.00 0.00 S ATOM 0 H CYS A 26 -2.591 -1.463 -3.699 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.372 -1.312 -1.748 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.307 -1.980 -1.537 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.165 -2.517 -0.321 1.00 0.00 H new ATOM 368 N ASP A 27 0.334 -3.656 -2.046 1.00 0.00 N ATOM 369 CA ASP A 27 0.801 -5.023 -2.249 1.00 0.00 C ATOM 370 C ASP A 27 1.867 -5.346 -1.216 1.00 0.00 C ATOM 371 O ASP A 27 2.762 -4.522 -1.003 1.00 0.00 O ATOM 372 CB ASP A 27 1.380 -5.180 -3.655 1.00 0.00 C ATOM 373 CG ASP A 27 1.589 -6.633 -4.032 1.00 0.00 C ATOM 374 OD1 ASP A 27 0.586 -7.341 -4.260 1.00 0.00 O ATOM 375 OD2 ASP A 27 2.753 -7.076 -4.096 1.00 0.00 O ATOM 0 H ASP A 27 1.012 -3.042 -1.595 1.00 0.00 H new ATOM 0 HA ASP A 27 -0.038 -5.709 -2.138 1.00 0.00 H new ATOM 0 HB2 ASP A 27 0.709 -4.713 -4.376 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.331 -4.651 -3.715 1.00 0.00 H new ATOM 380 N SER A 28 1.782 -6.519 -0.567 1.00 0.00 N ATOM 381 CA SER A 28 2.719 -6.847 0.504 1.00 0.00 C ATOM 382 C SER A 28 2.607 -5.756 1.559 1.00 0.00 C ATOM 383 O SER A 28 3.555 -4.998 1.783 1.00 0.00 O ATOM 384 CB SER A 28 4.152 -6.972 -0.031 1.00 0.00 C ATOM 385 OG SER A 28 5.040 -7.445 0.968 1.00 0.00 O ATOM 0 H SER A 28 1.087 -7.239 -0.764 1.00 0.00 H new ATOM 0 HA SER A 28 2.473 -7.815 0.941 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.165 -7.652 -0.883 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.493 -6.002 -0.392 1.00 0.00 H new ATOM 0 HG SER A 28 5.944 -7.515 0.596 1.00 0.00 H new ATOM 391 N LEU A 29 1.452 -5.723 2.232 1.00 0.00 N ATOM 392 CA LEU A 29 0.791 -4.479 2.633 1.00 0.00 C ATOM 393 C LEU A 29 1.742 -3.426 3.187 1.00 0.00 C ATOM 394 O LEU A 29 1.975 -3.295 4.388 1.00 0.00 O ATOM 395 CB LEU A 29 -0.289 -4.789 3.672 1.00 0.00 C ATOM 396 CG LEU A 29 -1.413 -5.713 3.191 1.00 0.00 C ATOM 397 CD1 LEU A 29 -2.457 -5.901 4.277 1.00 0.00 C ATOM 398 CD2 LEU A 29 -2.052 -5.168 1.926 1.00 0.00 C ATOM 0 H LEU A 29 0.948 -6.563 2.515 1.00 0.00 H new ATOM 0 HA LEU A 29 0.356 -4.055 1.728 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.186 -5.244 4.541 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.730 -3.850 4.005 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.978 -6.686 2.963 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.245 -6.560 3.914 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.991 -6.344 5.157 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.886 -4.934 4.541 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.847 -5.839 1.602 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.469 -4.181 2.125 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.299 -5.092 1.142 1.00 0.00 H new ATOM 410 N PHE A 30 2.247 -2.672 2.225 1.00 0.00 N ATOM 411 CA PHE A 30 2.911 -1.402 2.385 1.00 0.00 C ATOM 412 C PHE A 30 2.656 -0.674 1.079 1.00 0.00 C ATOM 413 O PHE A 30 2.422 -1.336 0.065 1.00 0.00 O ATOM 414 CB PHE A 30 4.421 -1.559 2.618 1.00 0.00 C ATOM 415 CG PHE A 30 4.799 -1.930 4.022 1.00 0.00 C ATOM 416 CD1 PHE A 30 4.812 -0.973 5.023 1.00 0.00 C ATOM 417 CD2 PHE A 30 5.150 -3.230 4.337 1.00 0.00 C ATOM 418 CE1 PHE A 30 5.166 -1.307 6.313 1.00 0.00 C ATOM 419 CE2 PHE A 30 5.505 -3.570 5.628 1.00 0.00 C ATOM 420 CZ PHE A 30 5.513 -2.607 6.617 1.00 0.00 C ATOM 0 H PHE A 30 2.197 -2.956 1.247 1.00 0.00 H new ATOM 0 HA PHE A 30 2.534 -0.867 3.257 1.00 0.00 H new ATOM 0 HB2 PHE A 30 4.803 -2.321 1.939 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.915 -0.623 2.357 1.00 0.00 H new ATOM 0 HD1 PHE A 30 4.542 0.046 4.790 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.147 -3.987 3.566 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.172 -0.552 7.085 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.776 -4.589 5.863 1.00 0.00 H new ATOM 0 HZ PHE A 30 5.790 -2.871 7.627 1.00 0.00 H new ATOM 430 N CYS A 31 2.662 0.645 1.086 1.00 0.00 N ATOM 431 CA CYS A 31 2.422 1.389 -0.143 1.00 0.00 C ATOM 432 C CYS A 31 3.461 0.996 -1.191 1.00 0.00 C ATOM 433 O CYS A 31 4.647 1.307 -1.053 1.00 0.00 O ATOM 434 CB CYS A 31 2.456 2.892 0.120 1.00 0.00 C ATOM 435 SG CYS A 31 1.326 3.830 -0.944 1.00 0.00 S ATOM 0 H CYS A 31 2.827 1.219 1.913 1.00 0.00 H new ATOM 0 HA CYS A 31 1.430 1.141 -0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 31 2.200 3.078 1.163 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.472 3.257 -0.029 1.00 0.00 H new ATOM 440 N LEU A 32 2.994 0.296 -2.226 1.00 0.00 N ATOM 441 CA LEU A 32 3.864 -0.381 -3.184 1.00 0.00 C ATOM 442 C LEU A 32 4.661 0.616 -4.020 1.00 0.00 C ATOM 443 O LEU A 32 5.871 0.468 -4.190 1.00 0.00 O ATOM 444 CB LEU A 32 3.006 -1.298 -4.078 1.00 0.00 C ATOM 445 CG LEU A 32 3.754 -2.308 -4.963 1.00 0.00 C ATOM 446 CD1 LEU A 32 4.290 -1.647 -6.217 1.00 0.00 C ATOM 447 CD2 LEU A 32 4.880 -2.975 -4.187 1.00 0.00 C ATOM 0 H LEU A 32 1.999 0.183 -2.422 1.00 0.00 H new ATOM 0 HA LEU A 32 4.591 -0.984 -2.639 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.321 -1.852 -3.436 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.397 -0.667 -4.725 1.00 0.00 H new ATOM 0 HG LEU A 32 3.042 -3.076 -5.266 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.814 -2.386 -6.823 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.462 -1.229 -6.790 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.980 -0.849 -5.941 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.396 -3.686 -4.833 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.585 -2.217 -3.845 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.467 -3.501 -3.326 1.00 0.00 H new ATOM 459 N TYR A 33 3.987 1.629 -4.533 1.00 0.00 N ATOM 460 CA TYR A 33 4.646 2.644 -5.340 1.00 0.00 C ATOM 461 C TYR A 33 4.897 3.888 -4.515 1.00 0.00 C ATOM 462 O TYR A 33 6.078 4.238 -4.319 1.00 0.00 O ATOM 463 CB TYR A 33 3.827 2.988 -6.584 1.00 0.00 C ATOM 464 CG TYR A 33 3.876 1.919 -7.647 1.00 0.00 C ATOM 465 CD1 TYR A 33 5.012 1.740 -8.420 1.00 0.00 C ATOM 466 CD2 TYR A 33 2.790 1.094 -7.874 1.00 0.00 C ATOM 467 CE1 TYR A 33 5.062 0.763 -9.393 1.00 0.00 C ATOM 468 CE2 TYR A 33 2.830 0.114 -8.843 1.00 0.00 C ATOM 469 CZ TYR A 33 3.968 -0.049 -9.601 1.00 0.00 C ATOM 470 OH TYR A 33 4.011 -1.029 -10.568 1.00 0.00 O ATOM 471 OXT TYR A 33 3.915 4.498 -4.051 1.00 0.00 O ATOM 0 H TYR A 33 2.985 1.772 -4.406 1.00 0.00 H new ATOM 0 HA TYR A 33 5.602 2.239 -5.672 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.790 3.153 -6.293 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.194 3.925 -7.004 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.871 2.375 -8.259 1.00 0.00 H new ATOM 0 HD2 TYR A 33 1.895 1.219 -7.282 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.954 0.635 -9.989 1.00 0.00 H new ATOM 0 HE2 TYR A 33 1.973 -0.523 -9.007 1.00 0.00 H new ATOM 0 HH TYR A 33 3.158 -1.511 -10.583 1.00 0.00 H new TER 481 TYR A 33