USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 243 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 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 66 N ALA A 5 -3.385 -21.033 1.104 1.00 0.00 N ATOM 67 CA ALA A 5 -2.207 -20.259 0.694 1.00 0.00 C ATOM 68 C ALA A 5 -2.503 -19.194 -0.378 1.00 0.00 C ATOM 69 O ALA A 5 -1.924 -18.109 -0.343 1.00 0.00 O ATOM 70 CB ALA A 5 -1.107 -21.223 0.227 1.00 0.00 C ATOM 0 HA ALA A 5 -1.870 -19.698 1.566 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.230 -20.653 -0.079 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.838 -21.892 1.045 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.471 -21.809 -0.617 1.00 0.00 H new ATOM 76 N THR A 6 -3.415 -19.484 -1.311 1.00 0.00 N ATOM 77 CA THR A 6 -3.854 -18.549 -2.352 1.00 0.00 C ATOM 78 C THR A 6 -4.723 -17.418 -1.775 1.00 0.00 C ATOM 79 O THR A 6 -4.598 -16.274 -2.205 1.00 0.00 O ATOM 80 CB THR A 6 -4.600 -19.297 -3.478 1.00 0.00 C ATOM 81 OG1 THR A 6 -3.868 -20.436 -3.892 1.00 0.00 O ATOM 82 CG2 THR A 6 -4.819 -18.410 -4.711 1.00 0.00 C ATOM 0 H THR A 6 -3.877 -20.392 -1.365 1.00 0.00 H new ATOM 0 HA THR A 6 -2.962 -18.088 -2.776 1.00 0.00 H new ATOM 0 HB THR A 6 -5.566 -19.588 -3.065 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.357 -20.898 -4.605 1.00 0.00 H new ATOM 0 HG21 THR A 6 -5.347 -18.977 -5.478 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.411 -17.538 -4.432 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.855 -18.084 -5.101 1.00 0.00 H new ATOM 90 N ILE A 7 -5.589 -17.714 -0.795 1.00 0.00 N ATOM 91 CA ILE A 7 -6.544 -16.761 -0.211 1.00 0.00 C ATOM 92 C ILE A 7 -5.797 -15.854 0.780 1.00 0.00 C ATOM 93 O ILE A 7 -5.904 -14.629 0.737 1.00 0.00 O ATOM 94 CB ILE A 7 -7.716 -17.534 0.444 1.00 0.00 C ATOM 95 CG1 ILE A 7 -8.504 -18.327 -0.624 1.00 0.00 C ATOM 96 CG2 ILE A 7 -8.660 -16.575 1.195 1.00 0.00 C ATOM 97 CD1 ILE A 7 -9.436 -19.389 -0.024 1.00 0.00 C ATOM 0 H ILE A 7 -5.646 -18.643 -0.377 1.00 0.00 H new ATOM 0 HA ILE A 7 -6.979 -16.122 -0.980 1.00 0.00 H new ATOM 0 HB ILE A 7 -7.295 -18.235 1.165 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.093 -17.632 -1.222 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -7.800 -18.811 -1.300 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -9.474 -17.144 1.645 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.105 -16.056 1.976 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.070 -15.846 0.496 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -9.959 -19.909 -0.826 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -8.849 -20.105 0.551 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -10.163 -18.908 0.630 1.00 0.00 H new ATOM 109 N LEU A 8 -4.977 -16.479 1.626 1.00 0.00 N ATOM 110 CA LEU A 8 -3.892 -15.879 2.387 1.00 0.00 C ATOM 111 C LEU A 8 -3.038 -14.936 1.520 1.00 0.00 C ATOM 112 O LEU A 8 -2.899 -13.761 1.845 1.00 0.00 O ATOM 113 CB LEU A 8 -3.062 -17.038 2.963 1.00 0.00 C ATOM 114 CG LEU A 8 -1.865 -16.608 3.834 1.00 0.00 C ATOM 115 CD1 LEU A 8 -2.306 -15.785 5.054 1.00 0.00 C ATOM 116 CD2 LEU A 8 -1.099 -17.854 4.298 1.00 0.00 C ATOM 0 H LEU A 8 -5.062 -17.479 1.806 1.00 0.00 H new ATOM 0 HA LEU A 8 -4.285 -15.255 3.189 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.717 -17.674 3.559 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.692 -17.646 2.138 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.220 -15.973 3.226 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.430 -15.504 5.639 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.823 -14.886 4.719 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.978 -16.381 5.671 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.252 -17.552 4.914 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.762 -18.493 4.881 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.738 -18.404 3.429 1.00 0.00 H new ATOM 128 N GLY A 9 -2.480 -15.428 0.403 1.00 0.00 N ATOM 129 CA GLY A 9 -1.644 -14.631 -0.491 1.00 0.00 C ATOM 130 C GLY A 9 -2.401 -13.505 -1.229 1.00 0.00 C ATOM 131 O GLY A 9 -1.837 -12.442 -1.478 1.00 0.00 O ATOM 0 H GLY A 9 -2.600 -16.394 0.099 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.832 -14.190 0.087 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.188 -15.291 -1.229 1.00 0.00 H new ATOM 135 N GLN A 10 -3.692 -13.694 -1.540 1.00 0.00 N ATOM 136 CA GLN A 10 -4.593 -12.621 -1.967 1.00 0.00 C ATOM 137 C GLN A 10 -4.719 -11.537 -0.874 1.00 0.00 C ATOM 138 O GLN A 10 -4.585 -10.345 -1.157 1.00 0.00 O ATOM 139 CB GLN A 10 -5.958 -13.226 -2.341 1.00 0.00 C ATOM 140 CG GLN A 10 -5.969 -13.832 -3.753 1.00 0.00 C ATOM 141 CD GLN A 10 -7.268 -14.591 -4.028 1.00 0.00 C ATOM 142 OE1 GLN A 10 -7.326 -15.812 -3.928 1.00 0.00 O ATOM 143 NE2 GLN A 10 -8.336 -13.876 -4.373 1.00 0.00 N ATOM 0 H GLN A 10 -4.142 -14.609 -1.501 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.182 -12.128 -2.848 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.220 -13.997 -1.617 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.724 -12.453 -2.275 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.847 -13.039 -4.491 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.121 -14.507 -3.867 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -8.267 -12.861 -4.451 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -9.224 -14.343 -4.560 1.00 0.00 H new ATOM 152 N ALA A 11 -4.927 -11.941 0.388 1.00 0.00 N ATOM 153 CA ALA A 11 -4.902 -11.034 1.536 1.00 0.00 C ATOM 154 C ALA A 11 -3.524 -10.373 1.751 1.00 0.00 C ATOM 155 O ALA A 11 -3.473 -9.220 2.167 1.00 0.00 O ATOM 156 CB ALA A 11 -5.404 -11.755 2.795 1.00 0.00 C ATOM 0 H ALA A 11 -5.118 -12.911 0.638 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.584 -10.212 1.319 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.380 -11.069 3.641 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.426 -12.098 2.635 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.763 -12.611 3.004 1.00 0.00 H new ATOM 162 N ILE A 12 -2.412 -11.052 1.424 1.00 0.00 N ATOM 163 CA ILE A 12 -1.068 -10.460 1.395 1.00 0.00 C ATOM 164 C ILE A 12 -0.994 -9.346 0.349 1.00 0.00 C ATOM 165 O ILE A 12 -0.580 -8.234 0.669 1.00 0.00 O ATOM 166 CB ILE A 12 0.009 -11.543 1.150 1.00 0.00 C ATOM 167 CG1 ILE A 12 0.205 -12.439 2.384 1.00 0.00 C ATOM 168 CG2 ILE A 12 1.360 -10.979 0.675 1.00 0.00 C ATOM 169 CD1 ILE A 12 1.001 -11.732 3.482 1.00 0.00 C ATOM 0 H ILE A 12 -2.423 -12.040 1.170 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.866 -10.016 2.370 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.379 -12.150 0.332 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.768 -12.736 2.775 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.723 -13.352 2.091 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.064 -11.798 0.525 1.00 0.00 H new ATOM 0 HG22 ILE A 12 1.221 -10.443 -0.264 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.754 -10.296 1.427 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.116 -12.400 4.335 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.984 -11.458 3.100 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.470 -10.833 3.795 1.00 0.00 H new ATOM 181 N ALA A 13 -1.413 -9.632 -0.890 1.00 0.00 N ATOM 182 CA ALA A 13 -1.492 -8.656 -1.971 1.00 0.00 C ATOM 183 C ALA A 13 -2.281 -7.408 -1.538 1.00 0.00 C ATOM 184 O ALA A 13 -1.820 -6.285 -1.740 1.00 0.00 O ATOM 185 CB ALA A 13 -2.091 -9.324 -3.215 1.00 0.00 C ATOM 0 H ALA A 13 -1.711 -10.567 -1.169 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.489 -8.309 -2.221 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.151 -8.597 -4.025 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.458 -10.157 -3.521 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.090 -9.694 -2.984 1.00 0.00 H new ATOM 191 N PHE A 14 -3.433 -7.607 -0.877 1.00 0.00 N ATOM 192 CA PHE A 14 -4.236 -6.526 -0.301 1.00 0.00 C ATOM 193 C PHE A 14 -3.487 -5.752 0.805 1.00 0.00 C ATOM 194 O PHE A 14 -3.293 -4.543 0.690 1.00 0.00 O ATOM 195 CB PHE A 14 -5.578 -7.092 0.195 1.00 0.00 C ATOM 196 CG PHE A 14 -6.522 -6.046 0.768 1.00 0.00 C ATOM 197 CD1 PHE A 14 -7.154 -5.122 -0.093 1.00 0.00 C ATOM 198 CD2 PHE A 14 -6.730 -5.957 2.164 1.00 0.00 C ATOM 199 CE1 PHE A 14 -8.004 -4.126 0.435 1.00 0.00 C ATOM 200 CE2 PHE A 14 -7.583 -4.964 2.691 1.00 0.00 C ATOM 201 CZ PHE A 14 -8.223 -4.051 1.826 1.00 0.00 C ATOM 0 H PHE A 14 -3.833 -8.533 -0.728 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.431 -5.793 -1.084 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -6.074 -7.598 -0.633 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -5.382 -7.845 0.958 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.987 -5.177 -1.159 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.235 -6.650 2.828 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.486 -3.422 -0.226 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.746 -4.903 3.757 1.00 0.00 H new ATOM 0 HZ PHE A 14 -8.880 -3.295 2.229 1.00 0.00 H new ATOM 211 N VAL A 15 -3.067 -6.431 1.882 1.00 0.00 N ATOM 212 CA VAL A 15 -2.473 -5.819 3.074 1.00 0.00 C ATOM 213 C VAL A 15 -1.150 -5.116 2.747 1.00 0.00 C ATOM 214 O VAL A 15 -0.975 -3.956 3.118 1.00 0.00 O ATOM 215 CB VAL A 15 -2.329 -6.859 4.211 1.00 0.00 C ATOM 216 CG1 VAL A 15 -1.513 -6.315 5.399 1.00 0.00 C ATOM 217 CG2 VAL A 15 -3.712 -7.282 4.740 1.00 0.00 C ATOM 0 H VAL A 15 -3.134 -7.447 1.948 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.150 -5.043 3.433 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.805 -7.712 3.779 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.440 -7.081 6.171 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -0.513 -6.044 5.060 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -2.008 -5.434 5.808 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.588 -8.013 5.539 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -4.237 -6.408 5.127 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.292 -7.724 3.930 1.00 0.00 H new ATOM 227 N LEU A 16 -0.230 -5.784 2.033 1.00 0.00 N ATOM 228 CA LEU A 16 0.998 -5.150 1.541 1.00 0.00 C ATOM 229 C LEU A 16 0.716 -3.831 0.788 1.00 0.00 C ATOM 230 O LEU A 16 1.343 -2.818 1.091 1.00 0.00 O ATOM 231 CB LEU A 16 1.839 -6.111 0.685 1.00 0.00 C ATOM 232 CG LEU A 16 2.492 -7.263 1.478 1.00 0.00 C ATOM 233 CD1 LEU A 16 3.250 -8.157 0.481 1.00 0.00 C ATOM 234 CD2 LEU A 16 3.486 -6.776 2.546 1.00 0.00 C ATOM 0 H LEU A 16 -0.317 -6.769 1.784 1.00 0.00 H new ATOM 0 HA LEU A 16 1.586 -4.897 2.423 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.205 -6.535 -0.093 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.622 -5.542 0.183 1.00 0.00 H new ATOM 0 HG LEU A 16 1.697 -7.798 1.997 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.722 -8.981 1.017 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.551 -8.555 -0.255 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.015 -7.569 -0.026 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.910 -7.634 3.067 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.286 -6.211 2.068 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.968 -6.137 3.261 1.00 0.00 H new ATOM 246 N PHE A 17 -0.245 -3.821 -0.153 1.00 0.00 N ATOM 247 CA PHE A 17 -0.683 -2.612 -0.867 1.00 0.00 C ATOM 248 C PHE A 17 -1.143 -1.513 0.097 1.00 0.00 C ATOM 249 O PHE A 17 -0.620 -0.398 0.101 1.00 0.00 O ATOM 250 CB PHE A 17 -1.840 -2.948 -1.823 1.00 0.00 C ATOM 251 CG PHE A 17 -2.076 -1.896 -2.894 1.00 0.00 C ATOM 252 CD1 PHE A 17 -1.330 -1.928 -4.093 1.00 0.00 C ATOM 253 CD2 PHE A 17 -2.972 -0.828 -2.655 1.00 0.00 C ATOM 254 CE1 PHE A 17 -1.492 -0.909 -5.057 1.00 0.00 C ATOM 255 CE2 PHE A 17 -3.133 0.191 -3.618 1.00 0.00 C ATOM 256 CZ PHE A 17 -2.394 0.150 -4.819 1.00 0.00 C ATOM 0 H PHE A 17 -0.744 -4.663 -0.441 1.00 0.00 H new ATOM 0 HA PHE A 17 0.176 -2.244 -1.428 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.635 -3.904 -2.305 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.754 -3.073 -1.242 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.634 -2.734 -4.273 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.534 -0.792 -1.734 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.926 -0.940 -5.976 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.822 1.002 -3.435 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.519 0.929 -5.556 1.00 0.00 H new ATOM 266 N VAL A 18 -2.148 -1.856 0.908 1.00 0.00 N ATOM 267 CA VAL A 18 -2.744 -0.974 1.918 1.00 0.00 C ATOM 268 C VAL A 18 -1.672 -0.324 2.814 1.00 0.00 C ATOM 269 O VAL A 18 -1.614 0.898 2.911 1.00 0.00 O ATOM 270 CB VAL A 18 -3.830 -1.726 2.722 1.00 0.00 C ATOM 271 CG1 VAL A 18 -4.306 -0.933 3.953 1.00 0.00 C ATOM 272 CG2 VAL A 18 -5.057 -2.012 1.837 1.00 0.00 C ATOM 0 H VAL A 18 -2.582 -2.779 0.880 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.239 -0.149 1.406 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.370 -2.655 3.058 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.068 -1.505 4.482 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.461 -0.752 4.618 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.726 0.020 3.632 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.811 -2.542 2.420 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.473 -1.071 1.476 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.758 -2.626 0.988 1.00 0.00 H new ATOM 282 N LEU A 19 -0.800 -1.111 3.457 1.00 0.00 N ATOM 283 CA LEU A 19 0.248 -0.562 4.321 1.00 0.00 C ATOM 284 C LEU A 19 1.366 0.163 3.553 1.00 0.00 C ATOM 285 O LEU A 19 1.921 1.134 4.065 1.00 0.00 O ATOM 286 CB LEU A 19 0.872 -1.631 5.210 1.00 0.00 C ATOM 287 CG LEU A 19 -0.077 -2.429 6.102 1.00 0.00 C ATOM 288 CD1 LEU A 19 0.701 -3.488 6.897 1.00 0.00 C ATOM 289 CD2 LEU A 19 -0.902 -1.546 7.051 1.00 0.00 C ATOM 0 H LEU A 19 -0.801 -2.129 3.394 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.265 0.176 4.938 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.408 -2.333 4.571 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.614 -1.151 5.848 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.789 -2.920 5.438 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.011 -4.049 7.528 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.197 -4.170 6.206 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.448 -2.998 7.522 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.555 -2.174 7.656 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.231 -0.986 7.703 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.506 -0.850 6.468 1.00 0.00 H new ATOM 301 N PHE A 20 1.698 -0.273 2.328 1.00 0.00 N ATOM 302 CA PHE A 20 2.551 0.496 1.419 1.00 0.00 C ATOM 303 C PHE A 20 1.963 1.900 1.189 1.00 0.00 C ATOM 304 O PHE A 20 2.697 2.883 1.245 1.00 0.00 O ATOM 305 CB PHE A 20 2.773 -0.286 0.112 1.00 0.00 C ATOM 306 CG PHE A 20 3.629 0.410 -0.935 1.00 0.00 C ATOM 307 CD1 PHE A 20 3.036 1.318 -1.843 1.00 0.00 C ATOM 308 CD2 PHE A 20 4.999 0.087 -1.065 1.00 0.00 C ATOM 309 CE1 PHE A 20 3.806 1.897 -2.873 1.00 0.00 C ATOM 310 CE2 PHE A 20 5.764 0.648 -2.110 1.00 0.00 C ATOM 311 CZ PHE A 20 5.167 1.552 -3.015 1.00 0.00 C ATOM 0 H PHE A 20 1.383 -1.164 1.945 1.00 0.00 H new ATOM 0 HA PHE A 20 3.532 0.641 1.871 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.236 -1.242 0.356 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.800 -0.506 -0.328 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.990 1.569 -1.747 1.00 0.00 H new ATOM 0 HD2 PHE A 20 5.462 -0.591 -0.363 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.354 2.604 -3.553 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.806 0.386 -2.217 1.00 0.00 H new ATOM 0 HZ PHE A 20 5.752 1.980 -3.816 1.00 0.00 H new ATOM 321 N CYS A 21 0.635 2.027 1.033 1.00 0.00 N ATOM 322 CA CYS A 21 -0.031 3.325 1.127 1.00 0.00 C ATOM 323 C CYS A 21 0.159 3.966 2.520 1.00 0.00 C ATOM 324 O CYS A 21 0.461 5.159 2.591 1.00 0.00 O ATOM 325 CB CYS A 21 -1.505 3.232 0.694 1.00 0.00 C ATOM 326 SG CYS A 21 -2.205 4.894 0.491 1.00 0.00 S ATOM 0 H CYS A 21 0.008 1.246 0.842 1.00 0.00 H new ATOM 0 HA CYS A 21 0.450 4.002 0.421 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.582 2.680 -0.243 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.076 2.677 1.439 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.448 4.799 0.124 1.00 0.00 H new ATOM 332 N MET A 22 0.053 3.208 3.632 1.00 0.00 N ATOM 333 CA MET A 22 0.235 3.780 4.968 1.00 0.00 C ATOM 334 C MET A 22 1.678 4.223 5.293 1.00 0.00 C ATOM 335 O MET A 22 1.871 4.891 6.308 1.00 0.00 O ATOM 336 CB MET A 22 -0.337 2.880 6.079 1.00 0.00 C ATOM 337 CG MET A 22 -1.848 2.639 5.933 1.00 0.00 C ATOM 338 SD MET A 22 -2.630 1.807 7.340 1.00 0.00 S ATOM 339 CE MET A 22 -4.361 1.905 6.832 1.00 0.00 C ATOM 0 H MET A 22 -0.156 2.210 3.624 1.00 0.00 H new ATOM 0 HA MET A 22 -0.351 4.699 4.942 1.00 0.00 H new ATOM 0 HB2 MET A 22 0.182 1.921 6.067 1.00 0.00 H new ATOM 0 HB3 MET A 22 -0.139 3.337 7.048 1.00 0.00 H new ATOM 0 HG2 MET A 22 -2.341 3.599 5.778 1.00 0.00 H new ATOM 0 HG3 MET A 22 -2.021 2.044 5.036 1.00 0.00 H new ATOM 0 HE1 MET A 22 -4.990 1.436 7.589 1.00 0.00 H new ATOM 0 HE2 MET A 22 -4.648 2.950 6.718 1.00 0.00 H new ATOM 0 HE3 MET A 22 -4.491 1.388 5.882 1.00 0.00 H new ATOM 349 N LYS A 23 2.686 3.860 4.475 1.00 0.00 N ATOM 350 CA LYS A 23 4.101 4.116 4.774 1.00 0.00 C ATOM 351 C LYS A 23 4.918 4.711 3.622 1.00 0.00 C ATOM 352 O LYS A 23 5.682 5.653 3.822 1.00 0.00 O ATOM 353 CB LYS A 23 4.762 2.803 5.241 1.00 0.00 C ATOM 354 CG LYS A 23 5.999 3.072 6.112 1.00 0.00 C ATOM 355 CD LYS A 23 6.637 1.753 6.570 1.00 0.00 C ATOM 356 CE LYS A 23 7.870 2.022 7.446 1.00 0.00 C ATOM 357 NZ LYS A 23 8.497 0.765 7.902 1.00 0.00 N ATOM 0 H LYS A 23 2.537 3.380 3.587 1.00 0.00 H new ATOM 0 HA LYS A 23 4.103 4.878 5.554 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.040 2.212 5.805 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.050 2.211 4.372 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.726 3.657 5.549 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.716 3.666 6.981 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.909 1.166 7.129 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.924 1.161 5.701 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.596 2.608 6.883 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.580 2.619 8.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.326 0.984 8.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.811 0.217 8.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.796 0.207 7.077 1.00 0.00 H new ATOM 371 N TYR A 24 4.811 4.130 2.427 1.00 0.00 N ATOM 372 CA TYR A 24 5.518 4.585 1.234 1.00 0.00 C ATOM 373 C TYR A 24 4.933 5.898 0.671 1.00 0.00 C ATOM 374 O TYR A 24 5.630 6.624 -0.035 1.00 0.00 O ATOM 375 CB TYR A 24 5.514 3.455 0.189 1.00 0.00 C ATOM 376 CG TYR A 24 6.757 3.432 -0.679 1.00 0.00 C ATOM 377 CD1 TYR A 24 6.822 4.203 -1.859 1.00 0.00 C ATOM 378 CD2 TYR A 24 7.883 2.687 -0.262 1.00 0.00 C ATOM 379 CE1 TYR A 24 8.003 4.209 -2.631 1.00 0.00 C ATOM 380 CE2 TYR A 24 9.061 2.693 -1.034 1.00 0.00 C ATOM 381 CZ TYR A 24 9.120 3.452 -2.220 1.00 0.00 C ATOM 382 OH TYR A 24 10.260 3.455 -2.968 1.00 0.00 O ATOM 0 H TYR A 24 4.220 3.316 2.260 1.00 0.00 H new ATOM 0 HA TYR A 24 6.548 4.817 1.503 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.420 2.497 0.701 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.637 3.563 -0.449 1.00 0.00 H new ATOM 0 HD1 TYR A 24 5.969 4.788 -2.171 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.840 2.112 0.651 1.00 0.00 H new ATOM 0 HE1 TYR A 24 8.052 4.794 -3.538 1.00 0.00 H new ATOM 0 HE2 TYR A 24 9.918 2.117 -0.718 1.00 0.00 H new ATOM 0 HH TYR A 24 10.932 2.883 -2.542 1.00 0.00 H new ATOM 392 N VAL A 25 3.659 6.194 0.983 1.00 0.00 N ATOM 393 CA VAL A 25 2.902 7.340 0.462 1.00 0.00 C ATOM 394 C VAL A 25 2.632 8.381 1.565 1.00 0.00 C ATOM 395 O VAL A 25 2.825 9.571 1.331 1.00 0.00 O ATOM 396 CB VAL A 25 1.602 6.861 -0.226 1.00 0.00 C ATOM 397 CG1 VAL A 25 0.810 8.040 -0.816 1.00 0.00 C ATOM 398 CG2 VAL A 25 1.901 5.850 -1.348 1.00 0.00 C ATOM 0 H VAL A 25 3.112 5.622 1.626 1.00 0.00 H new ATOM 0 HA VAL A 25 3.507 7.840 -0.294 1.00 0.00 H new ATOM 0 HB VAL A 25 1.002 6.377 0.545 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.097 7.667 -1.292 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.543 8.734 -0.019 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.422 8.555 -1.556 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.966 5.533 -1.811 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.538 6.318 -2.099 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.411 4.982 -0.929 1.00 0.00 H new ATOM 408 N TRP A 26 2.189 7.956 2.760 1.00 0.00 N ATOM 409 CA TRP A 26 1.809 8.840 3.870 1.00 0.00 C ATOM 410 C TRP A 26 2.834 9.958 4.187 1.00 0.00 C ATOM 411 O TRP A 26 2.490 11.128 4.038 1.00 0.00 O ATOM 412 CB TRP A 26 1.425 7.994 5.102 1.00 0.00 C ATOM 413 CG TRP A 26 0.006 7.491 5.172 1.00 0.00 C ATOM 414 CD1 TRP A 26 -0.870 7.407 4.143 1.00 0.00 C ATOM 415 CD2 TRP A 26 -0.718 6.997 6.341 1.00 0.00 C ATOM 416 NE1 TRP A 26 -2.080 6.912 4.582 1.00 0.00 N ATOM 417 CE2 TRP A 26 -2.045 6.641 5.934 1.00 0.00 C ATOM 418 CE3 TRP A 26 -0.387 6.794 7.704 1.00 0.00 C ATOM 419 CZ2 TRP A 26 -2.993 6.121 6.834 1.00 0.00 C ATOM 420 CZ3 TRP A 26 -1.328 6.259 8.613 1.00 0.00 C ATOM 421 CH2 TRP A 26 -2.628 5.924 8.180 1.00 0.00 C ATOM 0 H TRP A 26 2.084 6.967 2.984 1.00 0.00 H new ATOM 0 HA TRP A 26 0.932 9.400 3.547 1.00 0.00 H new ATOM 0 HB2 TRP A 26 2.092 7.133 5.143 1.00 0.00 H new ATOM 0 HB3 TRP A 26 1.618 8.589 5.995 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -0.652 7.688 3.123 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -2.894 6.765 3.985 1.00 0.00 H new ATOM 0 HE3 TRP A 26 0.601 7.053 8.054 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -3.989 5.876 6.497 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -1.050 6.106 9.645 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -3.343 5.517 8.880 1.00 0.00 H new ATOM 432 N PRO A 27 4.077 9.657 4.612 1.00 0.00 N ATOM 433 CA PRO A 27 5.105 10.660 4.896 1.00 0.00 C ATOM 434 C PRO A 27 5.375 11.674 3.761 1.00 0.00 C ATOM 435 O PRO A 27 5.289 12.874 4.021 1.00 0.00 O ATOM 436 CB PRO A 27 6.352 9.900 5.375 1.00 0.00 C ATOM 437 CG PRO A 27 6.071 8.437 5.027 1.00 0.00 C ATOM 438 CD PRO A 27 4.549 8.335 4.978 1.00 0.00 C ATOM 0 HA PRO A 27 4.744 11.326 5.680 1.00 0.00 H new ATOM 0 HB2 PRO A 27 7.252 10.260 4.876 1.00 0.00 H new ATOM 0 HB3 PRO A 27 6.508 10.030 6.446 1.00 0.00 H new ATOM 0 HG2 PRO A 27 6.517 8.165 4.070 1.00 0.00 H new ATOM 0 HG3 PRO A 27 6.489 7.765 5.776 1.00 0.00 H new ATOM 0 HD2 PRO A 27 4.230 7.590 4.249 1.00 0.00 H new ATOM 0 HD3 PRO A 27 4.146 8.029 5.944 1.00 0.00 H new ATOM 446 N PRO A 28 5.694 11.275 2.510 1.00 0.00 N ATOM 447 CA PRO A 28 5.917 12.235 1.429 1.00 0.00 C ATOM 448 C PRO A 28 4.647 13.014 1.039 1.00 0.00 C ATOM 449 O PRO A 28 4.735 14.207 0.754 1.00 0.00 O ATOM 450 CB PRO A 28 6.523 11.439 0.266 1.00 0.00 C ATOM 451 CG PRO A 28 6.006 10.023 0.506 1.00 0.00 C ATOM 452 CD PRO A 28 5.968 9.928 2.034 1.00 0.00 C ATOM 0 HA PRO A 28 6.601 13.021 1.749 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.200 11.828 -0.700 1.00 0.00 H new ATOM 0 HB3 PRO A 28 7.612 11.477 0.276 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.020 9.873 0.067 1.00 0.00 H new ATOM 0 HG3 PRO A 28 6.666 9.273 0.071 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.196 9.233 2.363 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.916 9.560 2.426 1.00 0.00 H new ATOM 460 N LEU A 29 3.464 12.380 1.073 1.00 0.00 N ATOM 461 CA LEU A 29 2.172 13.068 0.945 1.00 0.00 C ATOM 462 C LEU A 29 2.021 14.174 2.005 1.00 0.00 C ATOM 463 O LEU A 29 1.685 15.312 1.683 1.00 0.00 O ATOM 464 CB LEU A 29 1.028 12.047 1.050 1.00 0.00 C ATOM 465 CG LEU A 29 -0.369 12.629 0.762 1.00 0.00 C ATOM 466 CD1 LEU A 29 -0.481 13.236 -0.646 1.00 0.00 C ATOM 467 CD2 LEU A 29 -1.409 11.513 0.918 1.00 0.00 C ATOM 0 H LEU A 29 3.378 11.370 1.191 1.00 0.00 H new ATOM 0 HA LEU A 29 2.129 13.548 -0.033 1.00 0.00 H new ATOM 0 HB2 LEU A 29 1.220 11.231 0.353 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.031 11.618 2.052 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.546 13.435 1.474 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.486 13.631 -0.793 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.245 14.042 -0.753 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.281 12.466 -1.391 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.403 11.912 0.717 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.190 10.711 0.213 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.374 11.122 1.935 1.00 0.00 H new ATOM 479 N MET A 30 2.303 13.831 3.268 1.00 0.00 N ATOM 480 CA MET A 30 2.283 14.750 4.408 1.00 0.00 C ATOM 481 C MET A 30 3.251 15.930 4.208 1.00 0.00 C ATOM 482 O MET A 30 2.874 17.084 4.412 1.00 0.00 O ATOM 483 CB MET A 30 2.590 13.968 5.698 1.00 0.00 C ATOM 484 CG MET A 30 2.442 14.818 6.971 1.00 0.00 C ATOM 485 SD MET A 30 0.806 15.552 7.259 1.00 0.00 S ATOM 486 CE MET A 30 1.113 16.359 8.845 1.00 0.00 C ATOM 0 H MET A 30 2.558 12.879 3.530 1.00 0.00 H new ATOM 0 HA MET A 30 1.288 15.186 4.491 1.00 0.00 H new ATOM 0 HB2 MET A 30 1.922 13.109 5.762 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.606 13.578 5.646 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.694 14.196 7.830 1.00 0.00 H new ATOM 0 HG3 MET A 30 3.177 15.622 6.933 1.00 0.00 H new ATOM 0 HE1 MET A 30 0.207 16.865 9.177 1.00 0.00 H new ATOM 0 HE2 MET A 30 1.403 15.612 9.584 1.00 0.00 H new ATOM 0 HE3 MET A 30 1.915 17.088 8.733 1.00 0.00 H new ATOM 496 N ALA A 31 4.491 15.646 3.784 1.00 0.00 N ATOM 497 CA ALA A 31 5.503 16.647 3.439 1.00 0.00 C ATOM 498 C ALA A 31 5.044 17.581 2.302 1.00 0.00 C ATOM 499 O ALA A 31 5.221 18.794 2.391 1.00 0.00 O ATOM 500 CB ALA A 31 6.823 15.945 3.090 1.00 0.00 C ATOM 0 H ALA A 31 4.823 14.688 3.670 1.00 0.00 H new ATOM 0 HA ALA A 31 5.657 17.285 4.309 1.00 0.00 H new ATOM 0 HB1 ALA A 31 7.575 16.691 2.833 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.165 15.365 3.948 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.668 15.279 2.241 1.00 0.00 H new ATOM 506 N ALA A 32 4.446 17.018 1.241 1.00 0.00 N ATOM 507 CA ALA A 32 3.898 17.751 0.100 1.00 0.00 C ATOM 508 C ALA A 32 2.747 18.697 0.497 1.00 0.00 C ATOM 509 O ALA A 32 2.756 19.867 0.117 1.00 0.00 O ATOM 510 CB ALA A 32 3.463 16.760 -0.989 1.00 0.00 C ATOM 0 H ALA A 32 4.329 16.008 1.155 1.00 0.00 H new ATOM 0 HA ALA A 32 4.686 18.392 -0.295 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.055 17.308 -1.838 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.324 16.176 -1.314 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.701 16.091 -0.589 1.00 0.00 H new ATOM 516 N ILE A 33 1.756 18.194 1.249 1.00 0.00 N ATOM 517 CA ILE A 33 0.592 18.961 1.711 1.00 0.00 C ATOM 518 C ILE A 33 0.995 19.999 2.777 1.00 0.00 C ATOM 519 O ILE A 33 0.778 21.195 2.585 1.00 0.00 O ATOM 520 CB ILE A 33 -0.522 18.002 2.208 1.00 0.00 C ATOM 521 CG1 ILE A 33 -1.051 17.145 1.036 1.00 0.00 C ATOM 522 CG2 ILE A 33 -1.685 18.781 2.855 1.00 0.00 C ATOM 523 CD1 ILE A 33 -2.032 16.050 1.477 1.00 0.00 C ATOM 0 H ILE A 33 1.743 17.222 1.559 1.00 0.00 H new ATOM 0 HA ILE A 33 0.187 19.524 0.870 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.087 17.349 2.965 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.544 17.795 0.314 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.207 16.682 0.524 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.449 18.081 3.193 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.312 19.350 3.707 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.117 19.464 2.123 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.364 15.486 0.605 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.536 15.377 2.177 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.894 16.508 1.963 1.00 0.00 H new