USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 229 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 5 SER OG : rot 180:sc= 0.0431 USER MOD Single : A 9 MET CE :methyl -127:sc= -0.599 (180deg=-1.67) USER MOD Single : A 10 GLN : amide:sc= -0.105 X(o=-0.11,f=-0.13) USER MOD Single : A 11 LYS NZ :NH3+ -110:sc= -0.8 (180deg=-2.69!) USER MOD Single : A 16 MET CE :methyl -179:sc= 0 (180deg=-0.00154) USER MOD Single : A 18 HIS : no HD1:sc= -0.0567 X(o=-0.057,f=-0.35) USER MOD Single : A 23 HIS : no HE2:sc= 0.959 K(o=0.96,f=-7!) USER MOD Single : A 28 SER OG : rot 17:sc= 0.978 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 -11.110 -4.089 0.423 1.00 0.00 N ATOM 11 CA LEU A 2 -10.436 -2.991 -0.251 1.00 0.00 C ATOM 12 C LEU A 2 -11.447 -2.177 -1.058 1.00 0.00 C ATOM 13 O LEU A 2 -12.495 -2.701 -1.450 1.00 0.00 O ATOM 14 CB LEU A 2 -9.317 -3.512 -1.169 1.00 0.00 C ATOM 15 CG LEU A 2 -8.147 -4.230 -0.474 1.00 0.00 C ATOM 16 CD1 LEU A 2 -8.553 -5.616 0.008 1.00 0.00 C ATOM 17 CD2 LEU A 2 -6.953 -4.332 -1.407 1.00 0.00 C ATOM 0 HA LEU A 2 -9.982 -2.350 0.504 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.759 -4.198 -1.892 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.916 -2.669 -1.732 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.867 -3.637 0.396 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -7.703 -6.096 0.494 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.375 -5.528 0.718 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.872 -6.218 -0.843 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -6.136 -4.843 -0.898 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.234 -4.895 -2.297 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.631 -3.332 -1.697 1.00 0.00 H new ATOM 29 N ILE A 3 -11.125 -0.909 -1.304 1.00 0.00 N ATOM 30 CA ILE A 3 -12.027 0.024 -1.982 1.00 0.00 C ATOM 31 C ILE A 3 -13.221 0.345 -1.078 1.00 0.00 C ATOM 32 O ILE A 3 -14.361 -0.050 -1.341 1.00 0.00 O ATOM 33 CB ILE A 3 -12.504 -0.507 -3.359 1.00 0.00 C ATOM 34 CG1 ILE A 3 -11.298 -0.902 -4.217 1.00 0.00 C ATOM 35 CG2 ILE A 3 -13.338 0.548 -4.084 1.00 0.00 C ATOM 36 CD1 ILE A 3 -11.667 -1.459 -5.575 1.00 0.00 C ATOM 0 H ILE A 3 -10.230 -0.497 -1.039 1.00 0.00 H new ATOM 0 HA ILE A 3 -11.468 0.939 -2.179 1.00 0.00 H new ATOM 0 HB ILE A 3 -13.127 -1.386 -3.192 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -10.661 -0.028 -4.355 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.709 -1.645 -3.679 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -13.663 0.156 -5.048 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -14.211 0.799 -3.481 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -12.736 1.443 -4.241 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.760 -1.715 -6.122 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -12.278 -2.352 -5.448 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -12.229 -0.711 -6.134 1.00 0.00 H new ATOM 48 N GLU A 4 -12.931 1.025 0.022 1.00 0.00 N ATOM 49 CA GLU A 4 -13.952 1.465 0.959 1.00 0.00 C ATOM 50 C GLU A 4 -13.725 2.924 1.342 1.00 0.00 C ATOM 51 O GLU A 4 -14.485 3.814 0.944 1.00 0.00 O ATOM 52 CB GLU A 4 -13.921 0.600 2.220 1.00 0.00 C ATOM 53 CG GLU A 4 -15.026 0.926 3.211 1.00 0.00 C ATOM 54 CD GLU A 4 -14.834 0.230 4.539 1.00 0.00 C ATOM 55 OE1 GLU A 4 -15.159 -0.972 4.640 1.00 0.00 O ATOM 56 OE2 GLU A 4 -14.354 0.880 5.492 1.00 0.00 O ATOM 0 H GLU A 4 -11.982 1.287 0.289 1.00 0.00 H new ATOM 0 HA GLU A 4 -14.925 1.366 0.478 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -14.000 -0.449 1.933 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -12.956 0.724 2.711 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -15.061 2.004 3.371 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -15.987 0.635 2.787 1.00 0.00 H new ATOM 63 N SER A 5 -12.662 3.157 2.096 1.00 0.00 N ATOM 64 CA SER A 5 -12.332 4.484 2.598 1.00 0.00 C ATOM 65 C SER A 5 -11.428 5.212 1.609 1.00 0.00 C ATOM 66 O SER A 5 -10.910 4.595 0.687 1.00 0.00 O ATOM 67 CB SER A 5 -11.657 4.349 3.964 1.00 0.00 C ATOM 68 OG SER A 5 -10.733 3.271 3.967 1.00 0.00 O ATOM 0 H SER A 5 -12.003 2.432 2.378 1.00 0.00 H new ATOM 0 HA SER A 5 -13.243 5.072 2.711 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.141 5.276 4.213 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.412 4.188 4.733 1.00 0.00 H new ATOM 0 HG SER A 5 -10.312 3.204 4.849 1.00 0.00 H new ATOM 74 N ILE A 6 -11.242 6.518 1.792 1.00 0.00 N ATOM 75 CA ILE A 6 -10.448 7.305 0.850 1.00 0.00 C ATOM 76 C ILE A 6 -9.295 8.021 1.570 1.00 0.00 C ATOM 77 O ILE A 6 -8.969 9.177 1.288 1.00 0.00 O ATOM 78 CB ILE A 6 -11.323 8.339 0.087 1.00 0.00 C ATOM 79 CG1 ILE A 6 -12.603 7.683 -0.455 1.00 0.00 C ATOM 80 CG2 ILE A 6 -10.546 8.959 -1.071 1.00 0.00 C ATOM 81 CD1 ILE A 6 -12.345 6.606 -1.490 1.00 0.00 C ATOM 0 H ILE A 6 -11.625 7.049 2.574 1.00 0.00 H new ATOM 0 HA ILE A 6 -10.031 6.610 0.121 1.00 0.00 H new ATOM 0 HB ILE A 6 -11.596 9.121 0.795 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -13.159 7.250 0.377 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -13.237 8.453 -0.895 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -11.179 9.679 -1.590 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.661 9.465 -0.686 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -10.242 8.176 -1.766 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -13.295 6.189 -1.826 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -11.817 7.038 -2.340 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -11.738 5.816 -1.049 1.00 0.00 H new ATOM 93 N ALA A 7 -8.697 7.336 2.528 1.00 0.00 N ATOM 94 CA ALA A 7 -7.483 7.823 3.169 1.00 0.00 C ATOM 95 C ALA A 7 -6.280 7.206 2.465 1.00 0.00 C ATOM 96 O ALA A 7 -6.426 6.166 1.826 1.00 0.00 O ATOM 97 CB ALA A 7 -7.486 7.476 4.653 1.00 0.00 C ATOM 0 H ALA A 7 -9.031 6.439 2.882 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.431 8.909 3.088 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.572 7.848 5.115 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.349 7.938 5.133 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.540 6.394 4.774 1.00 0.00 H new ATOM 103 N CYS A 8 -5.107 7.823 2.542 1.00 0.00 N ATOM 104 CA CYS A 8 -3.942 7.235 1.898 1.00 0.00 C ATOM 105 C CYS A 8 -2.649 7.547 2.647 1.00 0.00 C ATOM 106 O CYS A 8 -2.487 8.616 3.241 1.00 0.00 O ATOM 107 CB CYS A 8 -3.850 7.679 0.433 1.00 0.00 C ATOM 108 SG CYS A 8 -3.234 9.374 0.166 1.00 0.00 S ATOM 0 H CYS A 8 -4.940 8.704 3.029 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.070 6.153 1.925 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.198 6.986 -0.099 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.839 7.595 -0.017 1.00 0.00 H new ATOM 113 N MET A 9 -1.749 6.576 2.625 1.00 0.00 N ATOM 114 CA MET A 9 -0.450 6.671 3.269 1.00 0.00 C ATOM 115 C MET A 9 0.619 7.003 2.236 1.00 0.00 C ATOM 116 O MET A 9 0.444 6.753 1.040 1.00 0.00 O ATOM 117 CB MET A 9 -0.111 5.339 3.946 1.00 0.00 C ATOM 118 CG MET A 9 -1.184 4.839 4.908 1.00 0.00 C ATOM 119 SD MET A 9 -1.390 5.895 6.358 1.00 0.00 S ATOM 120 CE MET A 9 0.138 5.572 7.237 1.00 0.00 C ATOM 0 H MET A 9 -1.904 5.686 2.151 1.00 0.00 H new ATOM 0 HA MET A 9 -0.482 7.462 4.019 1.00 0.00 H new ATOM 0 HB2 MET A 9 0.053 4.584 3.177 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.827 5.449 4.490 1.00 0.00 H new ATOM 0 HG2 MET A 9 -2.134 4.771 4.378 1.00 0.00 H new ATOM 0 HG3 MET A 9 -0.928 3.831 5.234 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.087 5.277 8.262 1.00 0.00 H new ATOM 0 HE2 MET A 9 0.681 4.769 6.739 1.00 0.00 H new ATOM 0 HE3 MET A 9 0.751 6.473 7.245 1.00 0.00 H new ATOM 130 N GLN A 10 1.724 7.558 2.711 1.00 0.00 N ATOM 131 CA GLN A 10 2.828 7.966 1.848 1.00 0.00 C ATOM 132 C GLN A 10 3.701 6.781 1.444 1.00 0.00 C ATOM 133 O GLN A 10 3.466 5.645 1.863 1.00 0.00 O ATOM 134 CB GLN A 10 3.685 9.024 2.546 1.00 0.00 C ATOM 135 CG GLN A 10 2.982 10.361 2.731 1.00 0.00 C ATOM 136 CD GLN A 10 2.612 11.013 1.409 1.00 0.00 C ATOM 137 OE1 GLN A 10 1.520 10.799 0.879 1.00 0.00 O ATOM 138 NE2 GLN A 10 3.519 11.810 0.865 1.00 0.00 N ATOM 0 H GLN A 10 1.883 7.739 3.702 1.00 0.00 H new ATOM 0 HA GLN A 10 2.393 8.388 0.942 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.989 8.646 3.522 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.595 9.180 1.967 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.080 10.214 3.325 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.629 11.033 3.295 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.412 11.962 1.335 1.00 0.00 H new ATOM 0 HE22 GLN A 10 3.325 12.272 -0.024 1.00 0.00 H new ATOM 147 N LYS A 11 4.695 7.064 0.612 1.00 0.00 N ATOM 148 CA LYS A 11 5.642 6.063 0.142 1.00 0.00 C ATOM 149 C LYS A 11 6.285 5.314 1.308 1.00 0.00 C ATOM 150 O LYS A 11 6.750 5.923 2.273 1.00 0.00 O ATOM 151 CB LYS A 11 6.724 6.750 -0.690 1.00 0.00 C ATOM 152 CG LYS A 11 7.719 5.801 -1.335 1.00 0.00 C ATOM 153 CD LYS A 11 8.860 6.548 -2.028 1.00 0.00 C ATOM 154 CE LYS A 11 8.358 7.515 -3.107 1.00 0.00 C ATOM 155 NZ LYS A 11 7.914 8.822 -2.542 1.00 0.00 N ATOM 0 H LYS A 11 4.867 7.999 0.243 1.00 0.00 H new ATOM 0 HA LYS A 11 5.104 5.336 -0.467 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.244 7.340 -1.471 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.267 7.447 -0.052 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.130 5.136 -0.575 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.203 5.174 -2.062 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.431 7.103 -1.284 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.541 5.827 -2.479 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.152 7.688 -3.833 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.529 7.055 -3.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.880 8.900 -2.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.191 8.880 -1.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.361 9.598 -3.070 1.00 0.00 H new ATOM 169 N GLY A 12 6.284 3.991 1.219 1.00 0.00 N ATOM 170 CA GLY A 12 6.930 3.175 2.228 1.00 0.00 C ATOM 171 C GLY A 12 6.072 2.956 3.456 1.00 0.00 C ATOM 172 O GLY A 12 6.524 2.357 4.431 1.00 0.00 O ATOM 0 H GLY A 12 5.845 3.466 0.462 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.187 2.208 1.795 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.865 3.649 2.526 1.00 0.00 H new ATOM 176 N LEU A 13 4.836 3.431 3.423 1.00 0.00 N ATOM 177 CA LEU A 13 3.969 3.327 4.583 1.00 0.00 C ATOM 178 C LEU A 13 2.993 2.164 4.429 1.00 0.00 C ATOM 179 O LEU A 13 2.658 1.767 3.311 1.00 0.00 O ATOM 180 CB LEU A 13 3.200 4.629 4.799 1.00 0.00 C ATOM 181 CG LEU A 13 4.051 5.877 5.064 1.00 0.00 C ATOM 182 CD1 LEU A 13 3.204 6.951 5.711 1.00 0.00 C ATOM 183 CD2 LEU A 13 5.259 5.565 5.934 1.00 0.00 C ATOM 0 H LEU A 13 4.416 3.888 2.614 1.00 0.00 H new ATOM 0 HA LEU A 13 4.596 3.141 5.455 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.584 4.814 3.919 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.521 4.491 5.640 1.00 0.00 H new ATOM 0 HG LEU A 13 4.423 6.236 4.104 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.815 7.834 5.896 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.380 7.213 5.048 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.806 6.581 6.656 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.835 6.476 6.097 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.924 5.170 6.893 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.885 4.825 5.436 1.00 0.00 H new ATOM 195 N PRO A 14 2.533 1.605 5.562 1.00 0.00 N ATOM 196 CA PRO A 14 1.617 0.457 5.581 1.00 0.00 C ATOM 197 C PRO A 14 0.234 0.812 5.057 1.00 0.00 C ATOM 198 O PRO A 14 -0.372 1.788 5.502 1.00 0.00 O ATOM 199 CB PRO A 14 1.525 0.073 7.066 1.00 0.00 C ATOM 200 CG PRO A 14 2.621 0.821 7.744 1.00 0.00 C ATOM 201 CD PRO A 14 2.865 2.051 6.921 1.00 0.00 C ATOM 0 HA PRO A 14 1.980 -0.347 4.941 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.553 0.341 7.480 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.643 -1.002 7.201 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.339 1.085 8.763 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.523 0.213 7.811 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.235 2.882 7.239 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.899 2.388 6.995 1.00 0.00 H new ATOM 209 N CYS A 15 -0.265 0.023 4.119 1.00 0.00 N ATOM 210 CA CYS A 15 -1.592 0.239 3.581 1.00 0.00 C ATOM 211 C CYS A 15 -2.272 -1.105 3.351 1.00 0.00 C ATOM 212 O CYS A 15 -1.671 -2.029 2.798 1.00 0.00 O ATOM 213 CB CYS A 15 -1.521 1.054 2.282 1.00 0.00 C ATOM 214 SG CYS A 15 -0.942 0.126 0.826 1.00 0.00 S ATOM 0 H CYS A 15 0.231 -0.772 3.717 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.183 0.811 4.296 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.511 1.457 2.068 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.858 1.905 2.440 1.00 0.00 H new ATOM 219 N MET A 16 -3.506 -1.228 3.813 1.00 0.00 N ATOM 220 CA MET A 16 -4.238 -2.488 3.710 1.00 0.00 C ATOM 221 C MET A 16 -5.431 -2.323 2.784 1.00 0.00 C ATOM 222 O MET A 16 -5.850 -3.261 2.108 1.00 0.00 O ATOM 223 CB MET A 16 -4.699 -2.992 5.094 1.00 0.00 C ATOM 224 CG MET A 16 -3.555 -3.372 6.030 1.00 0.00 C ATOM 225 SD MET A 16 -2.570 -1.961 6.573 1.00 0.00 S ATOM 226 CE MET A 16 -1.114 -2.793 7.199 1.00 0.00 C ATOM 0 H MET A 16 -4.025 -0.474 4.263 1.00 0.00 H new ATOM 0 HA MET A 16 -3.562 -3.236 3.295 1.00 0.00 H new ATOM 0 HB2 MET A 16 -5.301 -2.217 5.569 1.00 0.00 H new ATOM 0 HB3 MET A 16 -5.345 -3.859 4.957 1.00 0.00 H new ATOM 0 HG2 MET A 16 -3.964 -3.877 6.905 1.00 0.00 H new ATOM 0 HG3 MET A 16 -2.905 -4.086 5.525 1.00 0.00 H new ATOM 0 HE1 MET A 16 -0.413 -2.055 7.589 1.00 0.00 H new ATOM 0 HE2 MET A 16 -1.401 -3.478 7.997 1.00 0.00 H new ATOM 0 HE3 MET A 16 -0.640 -3.353 6.393 1.00 0.00 H new ATOM 236 N GLU A 17 -5.979 -1.122 2.771 1.00 0.00 N ATOM 237 CA GLU A 17 -7.022 -0.755 1.840 1.00 0.00 C ATOM 238 C GLU A 17 -6.380 -0.334 0.517 1.00 0.00 C ATOM 239 O GLU A 17 -5.375 0.360 0.530 1.00 0.00 O ATOM 240 CB GLU A 17 -7.860 0.368 2.476 1.00 0.00 C ATOM 241 CG GLU A 17 -8.387 1.416 1.512 1.00 0.00 C ATOM 242 CD GLU A 17 -9.467 0.892 0.608 1.00 0.00 C ATOM 243 OE1 GLU A 17 -10.578 0.638 1.104 1.00 0.00 O ATOM 244 OE2 GLU A 17 -9.202 0.721 -0.601 1.00 0.00 O ATOM 0 H GLU A 17 -5.710 -0.373 3.409 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.687 -1.592 1.626 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.707 -0.083 2.994 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.253 0.867 3.232 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.775 2.262 2.080 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.563 1.791 0.905 1.00 0.00 H new ATOM 251 N HIS A 18 -6.928 -0.783 -0.608 1.00 0.00 N ATOM 252 CA HIS A 18 -6.288 -0.583 -1.916 1.00 0.00 C ATOM 253 C HIS A 18 -5.884 0.870 -2.136 1.00 0.00 C ATOM 254 O HIS A 18 -4.753 1.157 -2.537 1.00 0.00 O ATOM 255 CB HIS A 18 -7.235 -1.016 -3.039 1.00 0.00 C ATOM 256 CG HIS A 18 -6.658 -0.865 -4.411 1.00 0.00 C ATOM 257 ND1 HIS A 18 -5.651 -1.667 -4.901 1.00 0.00 N ATOM 258 CD2 HIS A 18 -6.946 0.016 -5.393 1.00 0.00 C ATOM 259 CE1 HIS A 18 -5.342 -1.282 -6.123 1.00 0.00 C ATOM 260 NE2 HIS A 18 -6.115 -0.263 -6.447 1.00 0.00 N ATOM 0 H HIS A 18 -7.813 -1.288 -0.646 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.386 -1.194 -1.930 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.512 -2.059 -2.885 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -8.151 -0.429 -2.974 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.692 0.796 -5.355 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.585 -1.725 -6.752 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -6.097 0.236 -7.337 1.00 0.00 H new ATOM 269 N VAL A 19 -6.805 1.774 -1.861 1.00 0.00 N ATOM 270 CA VAL A 19 -6.577 3.186 -2.097 1.00 0.00 C ATOM 271 C VAL A 19 -5.905 3.847 -0.888 1.00 0.00 C ATOM 272 O VAL A 19 -5.605 5.043 -0.900 1.00 0.00 O ATOM 273 CB VAL A 19 -7.891 3.902 -2.452 1.00 0.00 C ATOM 274 CG1 VAL A 19 -8.757 4.072 -1.226 1.00 0.00 C ATOM 275 CG2 VAL A 19 -7.618 5.232 -3.130 1.00 0.00 C ATOM 0 H VAL A 19 -7.722 1.554 -1.472 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.901 3.277 -2.947 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.439 3.280 -3.160 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.681 4.581 -1.501 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.992 3.093 -0.808 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.224 4.665 -0.483 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -8.563 5.718 -3.371 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -7.042 5.870 -2.460 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -7.053 5.064 -4.047 1.00 0.00 H new ATOM 285 N ASP A 20 -5.654 3.052 0.153 1.00 0.00 N ATOM 286 CA ASP A 20 -5.006 3.551 1.368 1.00 0.00 C ATOM 287 C ASP A 20 -3.548 3.874 1.082 1.00 0.00 C ATOM 288 O ASP A 20 -2.824 4.354 1.940 1.00 0.00 O ATOM 289 CB ASP A 20 -5.102 2.540 2.516 1.00 0.00 C ATOM 290 CG ASP A 20 -4.824 3.157 3.876 1.00 0.00 C ATOM 291 OD1 ASP A 20 -5.530 4.114 4.261 1.00 0.00 O ATOM 292 OD2 ASP A 20 -3.926 2.659 4.587 1.00 0.00 O ATOM 0 H ASP A 20 -5.889 2.060 0.180 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.528 4.457 1.677 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.098 2.098 2.521 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.394 1.730 2.339 1.00 0.00 H new ATOM 297 N CYS A 21 -3.115 3.562 -0.124 1.00 0.00 N ATOM 298 CA CYS A 21 -1.843 4.044 -0.626 1.00 0.00 C ATOM 299 C CYS A 21 -2.092 5.241 -1.526 1.00 0.00 C ATOM 300 O CYS A 21 -2.925 5.175 -2.427 1.00 0.00 O ATOM 301 CB CYS A 21 -1.120 2.960 -1.422 1.00 0.00 C ATOM 302 SG CYS A 21 0.493 3.495 -2.077 1.00 0.00 S ATOM 0 H CYS A 21 -3.630 2.973 -0.778 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.217 4.324 0.221 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.973 2.088 -0.784 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.754 2.645 -2.251 1.00 0.00 H new ATOM 307 N CYS A 22 -1.371 6.333 -1.298 1.00 0.00 N ATOM 308 CA CYS A 22 -1.540 7.533 -2.119 1.00 0.00 C ATOM 309 C CYS A 22 -1.101 7.278 -3.559 1.00 0.00 C ATOM 310 O CYS A 22 -1.344 8.097 -4.444 1.00 0.00 O ATOM 311 CB CYS A 22 -0.759 8.713 -1.539 1.00 0.00 C ATOM 312 SG CYS A 22 -1.210 9.170 0.173 1.00 0.00 S ATOM 0 H CYS A 22 -0.671 6.416 -0.561 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.601 7.783 -2.116 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.304 8.475 -1.568 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.909 9.580 -2.182 1.00 0.00 H new ATOM 317 N HIS A 23 -0.450 6.141 -3.795 1.00 0.00 N ATOM 318 CA HIS A 23 -0.048 5.768 -5.148 1.00 0.00 C ATOM 319 C HIS A 23 -0.960 4.671 -5.704 1.00 0.00 C ATOM 320 O HIS A 23 -0.710 4.131 -6.779 1.00 0.00 O ATOM 321 CB HIS A 23 1.425 5.337 -5.189 1.00 0.00 C ATOM 322 CG HIS A 23 2.372 6.392 -4.687 1.00 0.00 C ATOM 323 ND1 HIS A 23 3.588 6.099 -4.116 1.00 0.00 N ATOM 324 CD2 HIS A 23 2.276 7.744 -4.677 1.00 0.00 C ATOM 325 CE1 HIS A 23 4.198 7.217 -3.775 1.00 0.00 C ATOM 326 NE2 HIS A 23 3.423 8.229 -4.106 1.00 0.00 N ATOM 0 H HIS A 23 -0.192 5.468 -3.074 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.153 6.647 -5.784 1.00 0.00 H new ATOM 0 HB2 HIS A 23 1.548 4.435 -4.590 1.00 0.00 H new ATOM 0 HB3 HIS A 23 1.691 5.078 -6.214 1.00 0.00 H new ATOM 0 HD1 HIS A 23 3.961 5.160 -3.977 1.00 0.00 H new ATOM 0 HD2 HIS A 23 1.449 8.330 -5.050 1.00 0.00 H new ATOM 0 HE1 HIS A 23 5.167 7.290 -3.305 1.00 0.00 H new ATOM 335 N GLY A 24 -2.006 4.337 -4.950 1.00 0.00 N ATOM 336 CA GLY A 24 -3.081 3.507 -5.469 1.00 0.00 C ATOM 337 C GLY A 24 -2.798 2.013 -5.498 1.00 0.00 C ATOM 338 O GLY A 24 -3.671 1.239 -5.876 1.00 0.00 O ATOM 0 H GLY A 24 -2.128 4.630 -3.981 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.973 3.679 -4.866 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.313 3.835 -6.482 1.00 0.00 H new ATOM 342 N VAL A 25 -1.606 1.587 -5.107 1.00 0.00 N ATOM 343 CA VAL A 25 -1.269 0.170 -5.181 1.00 0.00 C ATOM 344 C VAL A 25 -0.831 -0.381 -3.829 1.00 0.00 C ATOM 345 O VAL A 25 0.240 -0.037 -3.323 1.00 0.00 O ATOM 346 CB VAL A 25 -0.156 -0.092 -6.207 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.073 -1.583 -6.370 1.00 0.00 C ATOM 348 CG2 VAL A 25 -0.496 0.547 -7.539 1.00 0.00 C ATOM 0 H VAL A 25 -0.867 2.188 -4.742 1.00 0.00 H new ATOM 0 HA VAL A 25 -2.178 -0.342 -5.495 1.00 0.00 H new ATOM 0 HB VAL A 25 0.766 0.359 -5.839 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.864 -1.752 -7.100 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.365 -2.013 -5.412 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.846 -2.057 -6.715 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.305 0.350 -8.252 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.429 0.128 -7.916 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.609 1.623 -7.408 1.00 0.00 H new ATOM 358 N CYS A 26 -1.667 -1.231 -3.250 1.00 0.00 N ATOM 359 CA CYS A 26 -1.336 -1.893 -1.998 1.00 0.00 C ATOM 360 C CYS A 26 -0.998 -3.364 -2.218 1.00 0.00 C ATOM 361 O CYS A 26 -1.869 -4.174 -2.530 1.00 0.00 O ATOM 362 CB CYS A 26 -2.481 -1.743 -0.998 1.00 0.00 C ATOM 363 SG CYS A 26 -2.613 -0.063 -0.312 1.00 0.00 S ATOM 0 H CYS A 26 -2.581 -1.478 -3.629 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.449 -1.411 -1.587 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.419 -2.004 -1.487 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.339 -2.452 -0.182 1.00 0.00 H new ATOM 368 N ASP A 27 0.276 -3.693 -2.063 1.00 0.00 N ATOM 369 CA ASP A 27 0.758 -5.067 -2.180 1.00 0.00 C ATOM 370 C ASP A 27 1.845 -5.269 -1.141 1.00 0.00 C ATOM 371 O ASP A 27 2.560 -4.307 -0.846 1.00 0.00 O ATOM 372 CB ASP A 27 1.321 -5.320 -3.581 1.00 0.00 C ATOM 373 CG ASP A 27 1.691 -6.774 -3.811 1.00 0.00 C ATOM 374 OD1 ASP A 27 0.823 -7.552 -4.259 1.00 0.00 O ATOM 375 OD2 ASP A 27 2.851 -7.144 -3.552 1.00 0.00 O ATOM 0 H ASP A 27 1.009 -3.015 -1.852 1.00 0.00 H new ATOM 0 HA ASP A 27 -0.063 -5.766 -2.017 1.00 0.00 H new ATOM 0 HB2 ASP A 27 0.584 -5.015 -4.324 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.203 -4.697 -3.732 1.00 0.00 H new ATOM 380 N SER A 28 1.977 -6.486 -0.581 1.00 0.00 N ATOM 381 CA SER A 28 2.916 -6.721 0.522 1.00 0.00 C ATOM 382 C SER A 28 2.694 -5.631 1.557 1.00 0.00 C ATOM 383 O SER A 28 3.587 -4.828 1.832 1.00 0.00 O ATOM 384 CB SER A 28 4.380 -6.778 0.032 1.00 0.00 C ATOM 385 OG SER A 28 4.775 -5.596 -0.649 1.00 0.00 O ATOM 0 H SER A 28 1.451 -7.310 -0.872 1.00 0.00 H new ATOM 0 HA SER A 28 2.728 -7.696 0.972 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.039 -6.938 0.885 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.504 -7.634 -0.632 1.00 0.00 H new ATOM 0 HG SER A 28 4.146 -4.874 -0.442 1.00 0.00 H new ATOM 391 N LEU A 29 1.511 -5.674 2.177 1.00 0.00 N ATOM 392 CA LEU A 29 0.721 -4.479 2.468 1.00 0.00 C ATOM 393 C LEU A 29 1.548 -3.314 2.996 1.00 0.00 C ATOM 394 O LEU A 29 1.719 -3.096 4.197 1.00 0.00 O ATOM 395 CB LEU A 29 -0.391 -4.837 3.459 1.00 0.00 C ATOM 396 CG LEU A 29 -1.352 -5.936 2.984 1.00 0.00 C ATOM 397 CD1 LEU A 29 -2.434 -6.201 4.015 1.00 0.00 C ATOM 398 CD2 LEU A 29 -1.976 -5.562 1.650 1.00 0.00 C ATOM 0 H LEU A 29 1.075 -6.541 2.491 1.00 0.00 H new ATOM 0 HA LEU A 29 0.296 -4.139 1.524 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.066 -5.155 4.396 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.969 -3.938 3.675 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.774 -6.851 2.855 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.100 -6.984 3.651 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.975 -6.521 4.950 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.006 -5.289 4.185 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.654 -6.354 1.331 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.531 -4.630 1.757 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.191 -5.434 0.904 1.00 0.00 H new ATOM 410 N PHE A 30 2.023 -2.574 2.005 1.00 0.00 N ATOM 411 CA PHE A 30 2.647 -1.274 2.113 1.00 0.00 C ATOM 412 C PHE A 30 2.370 -0.591 0.786 1.00 0.00 C ATOM 413 O PHE A 30 1.881 -1.249 -0.136 1.00 0.00 O ATOM 414 CB PHE A 30 4.168 -1.386 2.320 1.00 0.00 C ATOM 415 CG PHE A 30 4.605 -1.693 3.724 1.00 0.00 C ATOM 416 CD1 PHE A 30 4.850 -0.671 4.624 1.00 0.00 C ATOM 417 CD2 PHE A 30 4.798 -3.000 4.135 1.00 0.00 C ATOM 418 CE1 PHE A 30 5.276 -0.945 5.907 1.00 0.00 C ATOM 419 CE2 PHE A 30 5.221 -3.283 5.418 1.00 0.00 C ATOM 420 CZ PHE A 30 5.462 -2.252 6.305 1.00 0.00 C ATOM 0 H PHE A 30 1.977 -2.894 1.038 1.00 0.00 H new ATOM 0 HA PHE A 30 2.254 -0.726 2.969 1.00 0.00 H new ATOM 0 HB2 PHE A 30 4.551 -2.164 1.660 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.630 -0.449 2.010 1.00 0.00 H new ATOM 0 HD1 PHE A 30 4.706 0.355 4.318 1.00 0.00 H new ATOM 0 HD2 PHE A 30 4.615 -3.809 3.443 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.464 -0.137 6.599 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.363 -4.308 5.728 1.00 0.00 H new ATOM 0 HZ PHE A 30 5.796 -2.469 7.309 1.00 0.00 H new ATOM 430 N CYS A 31 2.642 0.693 0.667 1.00 0.00 N ATOM 431 CA CYS A 31 2.663 1.305 -0.655 1.00 0.00 C ATOM 432 C CYS A 31 3.659 0.564 -1.542 1.00 0.00 C ATOM 433 O CYS A 31 4.874 0.638 -1.334 1.00 0.00 O ATOM 434 CB CYS A 31 3.019 2.793 -0.587 1.00 0.00 C ATOM 435 SG CYS A 31 1.576 3.886 -0.404 1.00 0.00 S ATOM 0 H CYS A 31 2.847 1.322 1.443 1.00 0.00 H new ATOM 0 HA CYS A 31 1.662 1.229 -1.081 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.696 2.957 0.251 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.560 3.069 -1.492 1.00 0.00 H new ATOM 440 N LEU A 32 3.127 -0.185 -2.508 1.00 0.00 N ATOM 441 CA LEU A 32 3.945 -0.985 -3.409 1.00 0.00 C ATOM 442 C LEU A 32 4.865 -0.079 -4.213 1.00 0.00 C ATOM 443 O LEU A 32 6.055 -0.351 -4.358 1.00 0.00 O ATOM 444 CB LEU A 32 3.032 -1.818 -4.325 1.00 0.00 C ATOM 445 CG LEU A 32 3.718 -2.851 -5.233 1.00 0.00 C ATOM 446 CD1 LEU A 32 4.235 -2.200 -6.500 1.00 0.00 C ATOM 447 CD2 LEU A 32 4.849 -3.552 -4.495 1.00 0.00 C ATOM 0 H LEU A 32 2.125 -0.252 -2.684 1.00 0.00 H new ATOM 0 HA LEU A 32 4.570 -1.670 -2.835 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.310 -2.342 -3.699 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.468 -1.132 -4.957 1.00 0.00 H new ATOM 0 HG LEU A 32 2.975 -3.598 -5.512 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.716 -2.952 -7.125 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.403 -1.753 -7.045 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.958 -1.426 -6.242 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.320 -4.279 -5.157 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.588 -2.816 -4.179 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.450 -4.064 -3.620 1.00 0.00 H new ATOM 459 N TYR A 33 4.304 0.999 -4.721 1.00 0.00 N ATOM 460 CA TYR A 33 5.083 2.010 -5.409 1.00 0.00 C ATOM 461 C TYR A 33 5.445 3.111 -4.429 1.00 0.00 C ATOM 462 O TYR A 33 4.519 3.762 -3.915 1.00 0.00 O ATOM 463 CB TYR A 33 4.308 2.578 -6.599 1.00 0.00 C ATOM 464 CG TYR A 33 4.171 1.601 -7.740 1.00 0.00 C ATOM 465 CD1 TYR A 33 5.187 1.452 -8.672 1.00 0.00 C ATOM 466 CD2 TYR A 33 3.033 0.823 -7.880 1.00 0.00 C ATOM 467 CE1 TYR A 33 5.070 0.555 -9.713 1.00 0.00 C ATOM 468 CE2 TYR A 33 2.908 -0.079 -8.917 1.00 0.00 C ATOM 469 CZ TYR A 33 3.929 -0.209 -9.832 1.00 0.00 C ATOM 470 OH TYR A 33 3.811 -1.109 -10.868 1.00 0.00 O ATOM 471 OXT TYR A 33 6.647 3.311 -4.158 1.00 0.00 O ATOM 0 H TYR A 33 3.305 1.199 -4.670 1.00 0.00 H new ATOM 0 HA TYR A 33 5.996 1.557 -5.797 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.315 2.880 -6.267 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.811 3.476 -6.957 1.00 0.00 H new ATOM 0 HD1 TYR A 33 6.083 2.047 -8.581 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.230 0.924 -7.165 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.869 0.452 -10.432 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.015 -0.679 -9.010 1.00 0.00 H new ATOM 0 HH TYR A 33 2.947 -1.567 -10.806 1.00 0.00 H new