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+ 132:sc= 0.0531 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0.249 USER MOD Single : A 9 MET CE :methyl -133:sc= -0.645 (180deg=-1.45) USER MOD Single : A 10 GLN : amide:sc= -1.04 X(o=-1,f=-1.3) USER MOD Single : A 11 LYS NZ :NH3+ -168:sc= -0.0187 (180deg=-0.172) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.314 K(o=-0.31,f=-1.1) USER MOD Single : A 23 HIS : no HE2:sc= 0.742 K(o=0.74,f=-6.8!) USER MOD Single : A 28 SER OG : rot 66:sc= 0.786 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.955 -6.291 3.846 1.00 0.00 N ATOM 2 CA GLY A 1 -10.711 -5.784 2.675 1.00 0.00 C ATOM 3 C GLY A 1 -10.011 -4.618 2.014 1.00 0.00 C ATOM 4 O GLY A 1 -9.210 -3.933 2.651 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.600 -6.403 4.654 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.530 -7.211 3.613 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.204 -5.615 4.094 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.840 -6.588 1.950 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.708 -5.477 2.992 1.00 0.00 H new ATOM 10 N LEU A 2 -10.301 -4.390 0.740 1.00 0.00 N ATOM 11 CA LEU A 2 -9.708 -3.277 0.014 1.00 0.00 C ATOM 12 C LEU A 2 -10.774 -2.227 -0.291 1.00 0.00 C ATOM 13 O LEU A 2 -11.964 -2.511 -0.174 1.00 0.00 O ATOM 14 CB LEU A 2 -9.050 -3.742 -1.300 1.00 0.00 C ATOM 15 CG LEU A 2 -7.928 -4.791 -1.186 1.00 0.00 C ATOM 16 CD1 LEU A 2 -6.947 -4.441 -0.076 1.00 0.00 C ATOM 17 CD2 LEU A 2 -8.500 -6.187 -0.983 1.00 0.00 C ATOM 0 H LEU A 2 -10.942 -4.961 0.189 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.933 -2.844 0.646 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.830 -4.148 -1.944 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.644 -2.865 -1.805 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.379 -4.784 -2.128 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.169 -5.203 -0.024 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.493 -3.472 -0.284 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -7.476 -4.397 0.876 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -7.685 -6.907 -0.906 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.091 -6.209 -0.067 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.135 -6.447 -1.830 1.00 0.00 H new ATOM 29 N ILE A 3 -10.321 -1.025 -0.682 1.00 0.00 N ATOM 30 CA ILE A 3 -11.192 0.108 -1.060 1.00 0.00 C ATOM 31 C ILE A 3 -12.463 0.221 -0.194 1.00 0.00 C ATOM 32 O ILE A 3 -13.535 -0.287 -0.538 1.00 0.00 O ATOM 33 CB ILE A 3 -11.543 0.099 -2.579 1.00 0.00 C ATOM 34 CG1 ILE A 3 -12.429 1.302 -2.927 1.00 0.00 C ATOM 35 CG2 ILE A 3 -12.204 -1.207 -3.014 1.00 0.00 C ATOM 36 CD1 ILE A 3 -12.776 1.407 -4.398 1.00 0.00 C ATOM 0 H ILE A 3 -9.327 -0.806 -0.747 1.00 0.00 H new ATOM 0 HA ILE A 3 -10.603 1.003 -0.859 1.00 0.00 H new ATOM 0 HB ILE A 3 -10.606 0.177 -3.131 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -13.352 1.239 -2.350 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -11.921 2.216 -2.618 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -12.429 -1.164 -4.080 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -11.528 -2.039 -2.819 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -13.128 -1.351 -2.454 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -13.404 2.283 -4.562 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -11.861 1.503 -4.982 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -13.313 0.511 -4.710 1.00 0.00 H new ATOM 48 N GLU A 4 -12.327 0.900 0.935 1.00 0.00 N ATOM 49 CA GLU A 4 -13.447 1.141 1.837 1.00 0.00 C ATOM 50 C GLU A 4 -13.511 2.625 2.203 1.00 0.00 C ATOM 51 O GLU A 4 -14.547 3.136 2.625 1.00 0.00 O ATOM 52 CB GLU A 4 -13.290 0.293 3.101 1.00 0.00 C ATOM 53 CG GLU A 4 -14.535 0.238 3.975 1.00 0.00 C ATOM 54 CD GLU A 4 -15.691 -0.482 3.309 1.00 0.00 C ATOM 55 OE1 GLU A 4 -15.735 -1.730 3.368 1.00 0.00 O ATOM 56 OE2 GLU A 4 -16.564 0.192 2.728 1.00 0.00 O ATOM 0 H GLU A 4 -11.443 1.298 1.252 1.00 0.00 H new ATOM 0 HA GLU A 4 -14.374 0.861 1.337 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -13.018 -0.722 2.812 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -12.463 0.690 3.690 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -14.293 -0.263 4.912 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -14.842 1.253 4.226 1.00 0.00 H new ATOM 63 N SER A 5 -12.392 3.308 2.033 1.00 0.00 N ATOM 64 CA SER A 5 -12.296 4.730 2.327 1.00 0.00 C ATOM 65 C SER A 5 -11.512 5.422 1.211 1.00 0.00 C ATOM 66 O SER A 5 -11.311 4.839 0.145 1.00 0.00 O ATOM 67 CB SER A 5 -11.610 4.926 3.685 1.00 0.00 C ATOM 68 OG SER A 5 -11.708 6.272 4.131 1.00 0.00 O ATOM 0 H SER A 5 -11.526 2.895 1.688 1.00 0.00 H new ATOM 0 HA SER A 5 -13.291 5.172 2.379 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.065 4.264 4.422 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.560 4.643 3.607 1.00 0.00 H new ATOM 0 HG SER A 5 -11.263 6.362 4.999 1.00 0.00 H new ATOM 74 N ILE A 6 -11.098 6.666 1.435 1.00 0.00 N ATOM 75 CA ILE A 6 -10.296 7.393 0.453 1.00 0.00 C ATOM 76 C ILE A 6 -9.100 8.050 1.148 1.00 0.00 C ATOM 77 O ILE A 6 -8.668 9.152 0.804 1.00 0.00 O ATOM 78 CB ILE A 6 -11.122 8.466 -0.310 1.00 0.00 C ATOM 79 CG1 ILE A 6 -12.473 7.897 -0.759 1.00 0.00 C ATOM 80 CG2 ILE A 6 -10.352 8.976 -1.528 1.00 0.00 C ATOM 81 CD1 ILE A 6 -13.353 8.902 -1.471 1.00 0.00 C ATOM 0 H ILE A 6 -11.303 7.191 2.285 1.00 0.00 H new ATOM 0 HA ILE A 6 -9.948 6.670 -0.285 1.00 0.00 H new ATOM 0 HB ILE A 6 -11.298 9.297 0.373 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -12.298 7.049 -1.421 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -13.004 7.516 0.113 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -10.948 9.726 -2.048 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.411 9.421 -1.204 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -10.146 8.145 -2.203 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -14.291 8.426 -1.758 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -13.560 9.740 -0.805 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -12.843 9.265 -2.363 1.00 0.00 H new ATOM 93 N ALA A 7 -8.595 7.373 2.164 1.00 0.00 N ATOM 94 CA ALA A 7 -7.393 7.809 2.857 1.00 0.00 C ATOM 95 C ALA A 7 -6.188 7.101 2.256 1.00 0.00 C ATOM 96 O ALA A 7 -6.324 5.982 1.762 1.00 0.00 O ATOM 97 CB ALA A 7 -7.508 7.515 4.346 1.00 0.00 C ATOM 0 H ALA A 7 -9.002 6.512 2.531 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.269 8.885 2.737 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.602 7.846 4.853 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.368 8.045 4.756 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.637 6.443 4.496 1.00 0.00 H new ATOM 103 N CYS A 8 -5.017 7.727 2.273 1.00 0.00 N ATOM 104 CA CYS A 8 -3.848 7.086 1.699 1.00 0.00 C ATOM 105 C CYS A 8 -2.595 7.330 2.531 1.00 0.00 C ATOM 106 O CYS A 8 -2.451 8.359 3.197 1.00 0.00 O ATOM 107 CB CYS A 8 -3.634 7.549 0.256 1.00 0.00 C ATOM 108 SG CYS A 8 -2.921 9.221 0.071 1.00 0.00 S ATOM 0 H CYS A 8 -4.856 8.654 2.668 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.034 6.012 1.701 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.979 6.835 -0.244 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.592 7.521 -0.263 1.00 0.00 H new ATOM 113 N MET A 9 -1.709 6.347 2.496 1.00 0.00 N ATOM 114 CA MET A 9 -0.429 6.397 3.175 1.00 0.00 C ATOM 115 C MET A 9 0.666 6.676 2.159 1.00 0.00 C ATOM 116 O MET A 9 0.548 6.303 0.987 1.00 0.00 O ATOM 117 CB MET A 9 -0.150 5.060 3.868 1.00 0.00 C ATOM 118 CG MET A 9 -1.244 4.620 4.832 1.00 0.00 C ATOM 119 SD MET A 9 -1.341 5.641 6.315 1.00 0.00 S ATOM 120 CE MET A 9 0.180 5.179 7.144 1.00 0.00 C ATOM 0 H MET A 9 -1.865 5.478 1.985 1.00 0.00 H new ATOM 0 HA MET A 9 -0.451 7.189 3.924 1.00 0.00 H new ATOM 0 HB2 MET A 9 -0.018 4.290 3.108 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.791 5.135 4.413 1.00 0.00 H new ATOM 0 HG2 MET A 9 -2.204 4.647 4.317 1.00 0.00 H new ATOM 0 HG3 MET A 9 -1.067 3.585 5.123 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.027 4.971 8.194 1.00 0.00 H new ATOM 0 HE2 MET A 9 0.595 4.288 6.672 1.00 0.00 H new ATOM 0 HE3 MET A 9 0.897 5.996 7.070 1.00 0.00 H new ATOM 130 N GLN A 10 1.725 7.323 2.613 1.00 0.00 N ATOM 131 CA GLN A 10 2.837 7.694 1.751 1.00 0.00 C ATOM 132 C GLN A 10 3.618 6.462 1.300 1.00 0.00 C ATOM 133 O GLN A 10 3.396 5.356 1.801 1.00 0.00 O ATOM 134 CB GLN A 10 3.771 8.672 2.477 1.00 0.00 C ATOM 135 CG GLN A 10 3.193 10.070 2.692 1.00 0.00 C ATOM 136 CD GLN A 10 1.969 10.096 3.596 1.00 0.00 C ATOM 137 OE1 GLN A 10 0.834 9.996 3.129 1.00 0.00 O ATOM 138 NE2 GLN A 10 2.188 10.225 4.894 1.00 0.00 N ATOM 0 H GLN A 10 1.840 7.606 3.586 1.00 0.00 H new ATOM 0 HA GLN A 10 2.428 8.182 0.866 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.033 8.250 3.447 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.696 8.760 1.907 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.964 10.710 3.121 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.928 10.496 1.724 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.142 10.305 5.245 1.00 0.00 H new ATOM 0 HE22 GLN A 10 1.402 10.244 5.544 1.00 0.00 H new ATOM 147 N LYS A 11 4.534 6.664 0.360 1.00 0.00 N ATOM 148 CA LYS A 11 5.335 5.576 -0.184 1.00 0.00 C ATOM 149 C LYS A 11 6.103 4.854 0.918 1.00 0.00 C ATOM 150 O LYS A 11 6.828 5.476 1.697 1.00 0.00 O ATOM 151 CB LYS A 11 6.311 6.105 -1.233 1.00 0.00 C ATOM 152 CG LYS A 11 7.201 5.018 -1.827 1.00 0.00 C ATOM 153 CD LYS A 11 8.181 5.580 -2.849 1.00 0.00 C ATOM 154 CE LYS A 11 9.051 4.479 -3.453 1.00 0.00 C ATOM 155 NZ LYS A 11 9.894 3.812 -2.426 1.00 0.00 N ATOM 0 H LYS A 11 4.741 7.578 -0.043 1.00 0.00 H new ATOM 0 HA LYS A 11 4.655 4.865 -0.654 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.749 6.584 -2.035 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.939 6.873 -0.781 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.754 4.525 -1.028 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.579 4.258 -2.300 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.631 6.087 -3.642 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.816 6.327 -2.373 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.415 3.738 -3.937 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.690 4.905 -4.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.609 3.220 -2.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.368 4.532 -1.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.295 3.216 -1.819 1.00 0.00 H new ATOM 169 N GLY A 12 5.929 3.542 0.980 1.00 0.00 N ATOM 170 CA GLY A 12 6.642 2.741 1.955 1.00 0.00 C ATOM 171 C GLY A 12 5.937 2.665 3.292 1.00 0.00 C ATOM 172 O GLY A 12 6.481 2.121 4.254 1.00 0.00 O ATOM 0 H GLY A 12 5.304 3.015 0.370 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.772 1.733 1.562 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.639 3.158 2.100 1.00 0.00 H new ATOM 176 N LEU A 13 4.732 3.213 3.366 1.00 0.00 N ATOM 177 CA LEU A 13 3.956 3.167 4.592 1.00 0.00 C ATOM 178 C LEU A 13 2.933 2.042 4.526 1.00 0.00 C ATOM 179 O LEU A 13 2.470 1.680 3.442 1.00 0.00 O ATOM 180 CB LEU A 13 3.240 4.494 4.834 1.00 0.00 C ATOM 181 CG LEU A 13 4.134 5.711 5.072 1.00 0.00 C ATOM 182 CD1 LEU A 13 3.310 6.847 5.639 1.00 0.00 C ATOM 183 CD2 LEU A 13 5.291 5.384 6.002 1.00 0.00 C ATOM 0 H LEU A 13 4.273 3.693 2.592 1.00 0.00 H new ATOM 0 HA LEU A 13 4.643 2.984 5.418 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.602 4.701 3.975 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.584 4.377 5.697 1.00 0.00 H new ATOM 0 HG LEU A 13 4.558 6.012 4.114 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.951 7.713 5.807 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.521 7.111 4.935 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.864 6.537 6.584 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.904 6.274 6.147 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.902 5.051 6.964 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.898 4.593 5.563 1.00 0.00 H new ATOM 195 N PRO A 14 2.565 1.481 5.688 1.00 0.00 N ATOM 196 CA PRO A 14 1.619 0.363 5.771 1.00 0.00 C ATOM 197 C PRO A 14 0.229 0.756 5.291 1.00 0.00 C ATOM 198 O PRO A 14 -0.382 1.677 5.832 1.00 0.00 O ATOM 199 CB PRO A 14 1.582 0.013 7.267 1.00 0.00 C ATOM 200 CG PRO A 14 2.770 0.686 7.863 1.00 0.00 C ATOM 201 CD PRO A 14 3.030 1.900 7.018 1.00 0.00 C ATOM 0 HA PRO A 14 1.926 -0.470 5.139 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.659 0.364 7.729 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.625 -1.066 7.419 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.580 0.966 8.899 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.634 0.021 7.866 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.483 2.770 7.382 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.086 2.168 7.011 1.00 0.00 H new ATOM 209 N CYS A 15 -0.264 0.056 4.282 1.00 0.00 N ATOM 210 CA CYS A 15 -1.578 0.339 3.735 1.00 0.00 C ATOM 211 C CYS A 15 -2.381 -0.954 3.678 1.00 0.00 C ATOM 212 O CYS A 15 -1.855 -1.993 3.289 1.00 0.00 O ATOM 213 CB CYS A 15 -1.449 0.983 2.350 1.00 0.00 C ATOM 214 SG CYS A 15 -0.943 -0.153 1.023 1.00 0.00 S ATOM 0 H CYS A 15 0.228 -0.713 3.826 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.103 1.047 4.376 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.407 1.429 2.082 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.725 1.796 2.409 1.00 0.00 H new ATOM 219 N MET A 16 -3.642 -0.903 4.085 1.00 0.00 N ATOM 220 CA MET A 16 -4.418 -2.131 4.267 1.00 0.00 C ATOM 221 C MET A 16 -5.512 -2.285 3.217 1.00 0.00 C ATOM 222 O MET A 16 -6.058 -3.374 3.037 1.00 0.00 O ATOM 223 CB MET A 16 -5.019 -2.180 5.677 1.00 0.00 C ATOM 224 CG MET A 16 -3.966 -2.126 6.770 1.00 0.00 C ATOM 225 SD MET A 16 -2.856 -3.546 6.718 1.00 0.00 S ATOM 226 CE MET A 16 -1.486 -2.950 7.703 1.00 0.00 C ATOM 0 H MET A 16 -4.147 -0.042 4.294 1.00 0.00 H new ATOM 0 HA MET A 16 -3.731 -2.968 4.141 1.00 0.00 H new ATOM 0 HB2 MET A 16 -5.708 -1.345 5.802 1.00 0.00 H new ATOM 0 HB3 MET A 16 -5.602 -3.094 5.786 1.00 0.00 H new ATOM 0 HG2 MET A 16 -3.385 -1.209 6.668 1.00 0.00 H new ATOM 0 HG3 MET A 16 -4.456 -2.086 7.743 1.00 0.00 H new ATOM 0 HE1 MET A 16 -0.718 -3.721 7.762 1.00 0.00 H new ATOM 0 HE2 MET A 16 -1.068 -2.055 7.241 1.00 0.00 H new ATOM 0 HE3 MET A 16 -1.837 -2.710 8.707 1.00 0.00 H new ATOM 236 N GLU A 17 -5.833 -1.203 2.530 1.00 0.00 N ATOM 237 CA GLU A 17 -6.810 -1.249 1.451 1.00 0.00 C ATOM 238 C GLU A 17 -6.207 -0.642 0.195 1.00 0.00 C ATOM 239 O GLU A 17 -5.316 0.188 0.293 1.00 0.00 O ATOM 240 CB GLU A 17 -8.110 -0.529 1.839 1.00 0.00 C ATOM 241 CG GLU A 17 -7.934 0.945 2.143 1.00 0.00 C ATOM 242 CD GLU A 17 -9.225 1.624 2.530 1.00 0.00 C ATOM 243 OE1 GLU A 17 -10.045 1.896 1.633 1.00 0.00 O ATOM 244 OE2 GLU A 17 -9.416 1.893 3.734 1.00 0.00 O ATOM 0 H GLU A 17 -5.432 -0.280 2.698 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.066 -2.291 1.258 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.829 -0.638 1.027 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.538 -1.021 2.713 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.212 1.060 2.952 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.515 1.443 1.269 1.00 0.00 H new ATOM 251 N HIS A 18 -6.682 -1.059 -0.972 1.00 0.00 N ATOM 252 CA HIS A 18 -6.044 -0.709 -2.247 1.00 0.00 C ATOM 253 C HIS A 18 -5.777 0.794 -2.376 1.00 0.00 C ATOM 254 O HIS A 18 -4.724 1.204 -2.867 1.00 0.00 O ATOM 255 CB HIS A 18 -6.915 -1.186 -3.409 1.00 0.00 C ATOM 256 CG HIS A 18 -6.210 -1.196 -4.733 1.00 0.00 C ATOM 257 ND1 HIS A 18 -5.297 -2.162 -5.095 1.00 0.00 N ATOM 258 CD2 HIS A 18 -6.287 -0.348 -5.780 1.00 0.00 C ATOM 259 CE1 HIS A 18 -4.839 -1.904 -6.304 1.00 0.00 C ATOM 260 NE2 HIS A 18 -5.426 -0.809 -6.747 1.00 0.00 N ATOM 0 H HIS A 18 -7.512 -1.644 -1.068 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.077 -1.211 -2.275 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.274 -2.192 -3.192 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -7.792 -0.543 -3.480 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -6.911 0.531 -5.846 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.107 -2.490 -6.841 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -5.267 -0.376 -7.657 1.00 0.00 H new ATOM 269 N VAL A 19 -6.719 1.603 -1.918 1.00 0.00 N ATOM 270 CA VAL A 19 -6.626 3.050 -2.060 1.00 0.00 C ATOM 271 C VAL A 19 -5.840 3.686 -0.918 1.00 0.00 C ATOM 272 O VAL A 19 -5.575 4.886 -0.929 1.00 0.00 O ATOM 273 CB VAL A 19 -8.021 3.691 -2.119 1.00 0.00 C ATOM 274 CG1 VAL A 19 -8.832 3.106 -3.260 1.00 0.00 C ATOM 275 CG2 VAL A 19 -8.741 3.518 -0.796 1.00 0.00 C ATOM 0 H VAL A 19 -7.562 1.281 -1.442 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.097 3.234 -2.995 1.00 0.00 H new ATOM 0 HB VAL A 19 -7.903 4.759 -2.304 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.816 3.574 -3.284 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.319 3.292 -4.204 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.944 2.032 -3.113 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -9.727 3.978 -0.856 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -8.849 2.456 -0.577 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -8.165 3.996 -0.003 1.00 0.00 H new ATOM 285 N ASP A 20 -5.452 2.875 0.056 1.00 0.00 N ATOM 286 CA ASP A 20 -4.748 3.377 1.235 1.00 0.00 C ATOM 287 C ASP A 20 -3.288 3.645 0.894 1.00 0.00 C ATOM 288 O ASP A 20 -2.494 4.033 1.738 1.00 0.00 O ATOM 289 CB ASP A 20 -4.865 2.381 2.393 1.00 0.00 C ATOM 290 CG ASP A 20 -4.498 2.970 3.741 1.00 0.00 C ATOM 291 OD1 ASP A 20 -5.057 4.020 4.111 1.00 0.00 O ATOM 292 OD2 ASP A 20 -3.690 2.349 4.461 1.00 0.00 O ATOM 0 H ASP A 20 -5.611 1.867 0.056 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.207 4.314 1.549 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.887 2.006 2.436 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.220 1.526 2.192 1.00 0.00 H new ATOM 297 N CYS A 21 -2.937 3.380 -0.348 1.00 0.00 N ATOM 298 CA CYS A 21 -1.662 3.796 -0.907 1.00 0.00 C ATOM 299 C CYS A 21 -1.889 5.042 -1.751 1.00 0.00 C ATOM 300 O CYS A 21 -2.730 5.030 -2.646 1.00 0.00 O ATOM 301 CB CYS A 21 -1.073 2.667 -1.760 1.00 0.00 C ATOM 302 SG CYS A 21 0.435 3.082 -2.708 1.00 0.00 S ATOM 0 H CYS A 21 -3.529 2.868 -1.002 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.955 4.021 -0.108 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.847 1.825 -1.106 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.838 2.331 -2.460 1.00 0.00 H new ATOM 307 N CYS A 22 -1.155 6.114 -1.468 1.00 0.00 N ATOM 308 CA CYS A 22 -1.311 7.368 -2.216 1.00 0.00 C ATOM 309 C CYS A 22 -0.948 7.192 -3.685 1.00 0.00 C ATOM 310 O CYS A 22 -1.188 8.078 -4.500 1.00 0.00 O ATOM 311 CB CYS A 22 -0.462 8.484 -1.605 1.00 0.00 C ATOM 312 SG CYS A 22 -0.909 8.914 0.112 1.00 0.00 S ATOM 0 H CYS A 22 -0.449 6.145 -0.732 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.362 7.648 -2.151 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.585 8.183 -1.631 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.553 9.375 -2.226 1.00 0.00 H new ATOM 317 N HIS A 23 -0.357 6.055 -4.023 1.00 0.00 N ATOM 318 CA HIS A 23 -0.046 5.763 -5.410 1.00 0.00 C ATOM 319 C HIS A 23 -0.946 4.654 -5.948 1.00 0.00 C ATOM 320 O HIS A 23 -0.687 4.086 -7.008 1.00 0.00 O ATOM 321 CB HIS A 23 1.437 5.425 -5.575 1.00 0.00 C ATOM 322 CG HIS A 23 2.338 6.567 -5.205 1.00 0.00 C ATOM 323 ND1 HIS A 23 3.490 6.416 -4.473 1.00 0.00 N ATOM 324 CD2 HIS A 23 2.239 7.892 -5.469 1.00 0.00 C ATOM 325 CE1 HIS A 23 4.060 7.590 -4.299 1.00 0.00 C ATOM 326 NE2 HIS A 23 3.322 8.504 -4.896 1.00 0.00 N ATOM 0 H HIS A 23 -0.086 5.327 -3.361 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.244 6.656 -6.003 1.00 0.00 H new ATOM 0 HB2 HIS A 23 1.679 4.561 -4.956 1.00 0.00 H new ATOM 0 HB3 HIS A 23 1.627 5.139 -6.609 1.00 0.00 H new ATOM 0 HD1 HIS A 23 3.849 5.530 -4.118 1.00 0.00 H new ATOM 0 HD2 HIS A 23 1.452 8.376 -6.028 1.00 0.00 H new ATOM 0 HE1 HIS A 23 4.977 7.773 -3.759 1.00 0.00 H new ATOM 335 N GLY A 24 -2.004 4.347 -5.199 1.00 0.00 N ATOM 336 CA GLY A 24 -3.079 3.517 -5.706 1.00 0.00 C ATOM 337 C GLY A 24 -2.814 2.023 -5.678 1.00 0.00 C ATOM 338 O GLY A 24 -3.690 1.247 -6.047 1.00 0.00 O ATOM 0 H GLY A 24 -2.133 4.664 -4.238 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.978 3.721 -5.125 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.290 3.813 -6.734 1.00 0.00 H new ATOM 342 N VAL A 25 -1.633 1.600 -5.250 1.00 0.00 N ATOM 343 CA VAL A 25 -1.299 0.182 -5.281 1.00 0.00 C ATOM 344 C VAL A 25 -0.861 -0.333 -3.916 1.00 0.00 C ATOM 345 O VAL A 25 0.192 0.053 -3.406 1.00 0.00 O ATOM 346 CB VAL A 25 -0.180 -0.108 -6.289 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.066 -1.604 -6.389 1.00 0.00 C ATOM 348 CG2 VAL A 25 -0.518 0.477 -7.648 1.00 0.00 C ATOM 0 H VAL A 25 -0.900 2.207 -4.883 1.00 0.00 H new ATOM 0 HA VAL A 25 -2.211 -0.334 -5.582 1.00 0.00 H new ATOM 0 HB VAL A 25 0.736 0.367 -5.937 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.863 -1.794 -7.108 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.358 -1.991 -5.413 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.846 -2.102 -6.718 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.289 0.260 -8.348 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.445 0.035 -8.014 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.641 1.556 -7.559 1.00 0.00 H new ATOM 358 N CYS A 26 -1.670 -1.197 -3.329 1.00 0.00 N ATOM 359 CA CYS A 26 -1.298 -1.858 -2.089 1.00 0.00 C ATOM 360 C CYS A 26 -0.922 -3.310 -2.340 1.00 0.00 C ATOM 361 O CYS A 26 -1.754 -4.115 -2.760 1.00 0.00 O ATOM 362 CB CYS A 26 -2.422 -1.761 -1.061 1.00 0.00 C ATOM 363 SG CYS A 26 -2.517 -0.134 -0.257 1.00 0.00 S ATOM 0 H CYS A 26 -2.588 -1.458 -3.690 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.424 -1.346 -1.685 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.373 -1.974 -1.550 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.277 -2.528 -0.300 1.00 0.00 H new ATOM 368 N ASP A 27 0.337 -3.627 -2.099 1.00 0.00 N ATOM 369 CA ASP A 27 0.841 -4.984 -2.259 1.00 0.00 C ATOM 370 C ASP A 27 1.869 -5.244 -1.180 1.00 0.00 C ATOM 371 O ASP A 27 2.718 -4.380 -0.952 1.00 0.00 O ATOM 372 CB ASP A 27 1.502 -5.154 -3.625 1.00 0.00 C ATOM 373 CG ASP A 27 1.788 -6.605 -3.947 1.00 0.00 C ATOM 374 OD1 ASP A 27 2.767 -7.164 -3.405 1.00 0.00 O ATOM 375 OD2 ASP A 27 1.023 -7.200 -4.735 1.00 0.00 O ATOM 0 H ASP A 27 1.039 -2.956 -1.788 1.00 0.00 H new ATOM 0 HA ASP A 27 0.011 -5.686 -2.182 1.00 0.00 H new ATOM 0 HB2 ASP A 27 0.854 -4.734 -4.395 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.433 -4.588 -3.649 1.00 0.00 H new ATOM 380 N SER A 28 1.813 -6.407 -0.516 1.00 0.00 N ATOM 381 CA SER A 28 2.732 -6.670 0.584 1.00 0.00 C ATOM 382 C SER A 28 2.543 -5.560 1.606 1.00 0.00 C ATOM 383 O SER A 28 3.458 -4.778 1.857 1.00 0.00 O ATOM 384 CB SER A 28 4.175 -6.727 0.074 1.00 0.00 C ATOM 385 OG SER A 28 4.282 -7.595 -1.046 1.00 0.00 O ATOM 0 H SER A 28 1.156 -7.160 -0.719 1.00 0.00 H new ATOM 0 HA SER A 28 2.525 -7.636 1.044 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.507 -5.726 -0.203 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.834 -7.072 0.871 1.00 0.00 H new ATOM 0 HG SER A 28 3.785 -7.217 -1.801 1.00 0.00 H new ATOM 391 N LEU A 29 1.368 -5.561 2.239 1.00 0.00 N ATOM 392 CA LEU A 29 0.622 -4.343 2.549 1.00 0.00 C ATOM 393 C LEU A 29 1.498 -3.193 3.030 1.00 0.00 C ATOM 394 O LEU A 29 1.720 -2.970 4.223 1.00 0.00 O ATOM 395 CB LEU A 29 -0.438 -4.664 3.606 1.00 0.00 C ATOM 396 CG LEU A 29 -1.509 -5.671 3.173 1.00 0.00 C ATOM 397 CD1 LEU A 29 -2.478 -5.947 4.306 1.00 0.00 C ATOM 398 CD2 LEU A 29 -2.254 -5.164 1.951 1.00 0.00 C ATOM 0 H LEU A 29 0.905 -6.414 2.553 1.00 0.00 H new ATOM 0 HA LEU A 29 0.162 -4.006 1.620 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.063 -5.050 4.494 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.931 -3.736 3.896 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.011 -6.605 2.913 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.229 -6.664 3.976 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.935 -6.357 5.158 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.968 -5.019 4.600 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.010 -5.892 1.658 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.736 -4.215 2.186 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.551 -5.020 1.130 1.00 0.00 H new ATOM 410 N PHE A 30 1.945 -2.461 2.019 1.00 0.00 N ATOM 411 CA PHE A 30 2.600 -1.176 2.116 1.00 0.00 C ATOM 412 C PHE A 30 2.272 -0.447 0.823 1.00 0.00 C ATOM 413 O PHE A 30 1.963 -1.101 -0.179 1.00 0.00 O ATOM 414 CB PHE A 30 4.122 -1.324 2.253 1.00 0.00 C ATOM 415 CG PHE A 30 4.593 -1.738 3.617 1.00 0.00 C ATOM 416 CD1 PHE A 30 4.798 -0.793 4.604 1.00 0.00 C ATOM 417 CD2 PHE A 30 4.843 -3.067 3.905 1.00 0.00 C ATOM 418 CE1 PHE A 30 5.240 -1.166 5.856 1.00 0.00 C ATOM 419 CE2 PHE A 30 5.287 -3.447 5.155 1.00 0.00 C ATOM 420 CZ PHE A 30 5.487 -2.494 6.132 1.00 0.00 C ATOM 0 H PHE A 30 1.851 -2.773 1.052 1.00 0.00 H new ATOM 0 HA PHE A 30 2.256 -0.637 2.999 1.00 0.00 H new ATOM 0 HB2 PHE A 30 4.469 -2.058 1.526 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.590 -0.374 1.995 1.00 0.00 H new ATOM 0 HD1 PHE A 30 4.610 0.249 4.393 1.00 0.00 H new ATOM 0 HD2 PHE A 30 4.689 -3.816 3.143 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.393 -0.418 6.620 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.478 -4.489 5.368 1.00 0.00 H new ATOM 0 HZ PHE A 30 5.836 -2.787 7.111 1.00 0.00 H new ATOM 430 N CYS A 31 2.292 0.875 0.833 1.00 0.00 N ATOM 431 CA CYS A 31 2.112 1.631 -0.402 1.00 0.00 C ATOM 432 C CYS A 31 3.251 1.259 -1.352 1.00 0.00 C ATOM 433 O CYS A 31 4.394 1.688 -1.166 1.00 0.00 O ATOM 434 CB CYS A 31 2.084 3.137 -0.098 1.00 0.00 C ATOM 435 SG CYS A 31 1.574 4.229 -1.477 1.00 0.00 S ATOM 0 H CYS A 31 2.429 1.444 1.668 1.00 0.00 H new ATOM 0 HA CYS A 31 1.161 1.386 -0.875 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.408 3.305 0.740 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.079 3.439 0.229 1.00 0.00 H new ATOM 440 N LEU A 32 2.919 0.434 -2.346 1.00 0.00 N ATOM 441 CA LEU A 32 3.910 -0.290 -3.140 1.00 0.00 C ATOM 442 C LEU A 32 4.760 0.650 -3.987 1.00 0.00 C ATOM 443 O LEU A 32 5.991 0.553 -3.994 1.00 0.00 O ATOM 444 CB LEU A 32 3.179 -1.322 -4.023 1.00 0.00 C ATOM 445 CG LEU A 32 4.047 -2.340 -4.779 1.00 0.00 C ATOM 446 CD1 LEU A 32 4.655 -1.726 -6.027 1.00 0.00 C ATOM 447 CD2 LEU A 32 5.133 -2.906 -3.873 1.00 0.00 C ATOM 0 H LEU A 32 1.955 0.250 -2.623 1.00 0.00 H new ATOM 0 HA LEU A 32 4.596 -0.801 -2.465 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.483 -1.874 -3.391 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.582 -0.778 -4.755 1.00 0.00 H new ATOM 0 HG LEU A 32 3.400 -3.160 -5.091 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.263 -2.471 -6.540 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.859 -1.388 -6.691 1.00 0.00 H new ATOM 0 HD13 LEU A 32 5.280 -0.877 -5.748 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.734 -3.624 -4.431 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.771 -2.096 -3.519 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.672 -3.404 -3.020 1.00 0.00 H new ATOM 459 N TYR A 33 4.115 1.566 -4.680 1.00 0.00 N ATOM 460 CA TYR A 33 4.820 2.470 -5.573 1.00 0.00 C ATOM 461 C TYR A 33 5.222 3.733 -4.841 1.00 0.00 C ATOM 462 O TYR A 33 6.287 4.295 -5.166 1.00 0.00 O ATOM 463 CB TYR A 33 3.976 2.805 -6.804 1.00 0.00 C ATOM 464 CG TYR A 33 3.987 1.714 -7.842 1.00 0.00 C ATOM 465 CD1 TYR A 33 5.023 1.620 -8.758 1.00 0.00 C ATOM 466 CD2 TYR A 33 2.971 0.777 -7.906 1.00 0.00 C ATOM 467 CE1 TYR A 33 5.045 0.621 -9.708 1.00 0.00 C ATOM 468 CE2 TYR A 33 2.983 -0.227 -8.852 1.00 0.00 C ATOM 469 CZ TYR A 33 4.023 -0.302 -9.752 1.00 0.00 C ATOM 470 OH TYR A 33 4.047 -1.304 -10.697 1.00 0.00 O ATOM 471 OXT TYR A 33 4.480 4.146 -3.930 1.00 0.00 O ATOM 0 H TYR A 33 3.105 1.706 -4.644 1.00 0.00 H new ATOM 0 HA TYR A 33 5.723 1.965 -5.916 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.948 2.992 -6.493 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.346 3.728 -7.251 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.826 2.341 -8.727 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.154 0.833 -7.202 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.860 0.562 -10.415 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.182 -0.950 -8.887 1.00 0.00 H new ATOM 0 HH TYR A 33 3.255 -1.871 -10.592 1.00 0.00 H new TER 481 TYR A 33