USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=5 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= -0.0912 X(o=-0.091,f=-0.091) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl 173:sc= 0 (180deg=-0.0753) USER MOD Single : A 23 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0153) 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 -3.246 -21.047 0.498 1.00 0.00 N ATOM 67 CA ALA A 5 -2.095 -20.226 0.109 1.00 0.00 C ATOM 68 C ALA A 5 -2.457 -19.084 -0.862 1.00 0.00 C ATOM 69 O ALA A 5 -1.882 -18.000 -0.770 1.00 0.00 O ATOM 70 CB ALA A 5 -0.993 -21.125 -0.470 1.00 0.00 C ATOM 0 HA ALA A 5 -1.728 -19.734 1.010 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.138 -20.513 -0.759 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.683 -21.850 0.282 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.375 -21.651 -1.345 1.00 0.00 H new ATOM 76 N THR A 6 -3.426 -19.302 -1.764 1.00 0.00 N ATOM 77 CA THR A 6 -3.938 -18.261 -2.671 1.00 0.00 C ATOM 78 C THR A 6 -4.806 -17.220 -1.938 1.00 0.00 C ATOM 79 O THR A 6 -4.802 -16.052 -2.320 1.00 0.00 O ATOM 80 CB THR A 6 -4.699 -18.891 -3.858 1.00 0.00 C ATOM 81 OG1 THR A 6 -3.833 -19.735 -4.592 1.00 0.00 O ATOM 82 CG2 THR A 6 -5.246 -17.845 -4.841 1.00 0.00 C ATOM 0 H THR A 6 -3.879 -20.208 -1.886 1.00 0.00 H new ATOM 0 HA THR A 6 -3.074 -17.725 -3.065 1.00 0.00 H new ATOM 0 HB THR A 6 -5.534 -19.440 -3.423 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.322 -20.133 -5.342 1.00 0.00 H new ATOM 0 HG21 THR A 6 -5.771 -18.348 -5.653 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.936 -17.181 -4.320 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.420 -17.262 -5.249 1.00 0.00 H new ATOM 90 N ILE A 7 -5.541 -17.615 -0.887 1.00 0.00 N ATOM 91 CA ILE A 7 -6.443 -16.727 -0.140 1.00 0.00 C ATOM 92 C ILE A 7 -5.615 -15.876 0.835 1.00 0.00 C ATOM 93 O ILE A 7 -5.732 -14.653 0.875 1.00 0.00 O ATOM 94 CB ILE A 7 -7.534 -17.553 0.579 1.00 0.00 C ATOM 95 CG1 ILE A 7 -8.293 -18.508 -0.370 1.00 0.00 C ATOM 96 CG2 ILE A 7 -8.520 -16.631 1.319 1.00 0.00 C ATOM 97 CD1 ILE A 7 -8.941 -17.823 -1.581 1.00 0.00 C ATOM 0 H ILE A 7 -5.525 -18.570 -0.529 1.00 0.00 H new ATOM 0 HA ILE A 7 -6.959 -16.052 -0.823 1.00 0.00 H new ATOM 0 HB ILE A 7 -7.017 -18.179 1.306 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.600 -19.270 -0.728 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -9.068 -19.023 0.198 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -9.279 -17.235 1.817 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.981 -16.042 2.060 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.000 -15.963 0.604 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -9.451 -18.569 -2.191 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -9.662 -17.081 -1.237 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -8.171 -17.332 -2.176 1.00 0.00 H new ATOM 109 N LEU A 8 -4.718 -16.545 1.564 1.00 0.00 N ATOM 110 CA LEU A 8 -3.591 -15.983 2.296 1.00 0.00 C ATOM 111 C LEU A 8 -2.818 -14.967 1.436 1.00 0.00 C ATOM 112 O LEU A 8 -2.689 -13.807 1.820 1.00 0.00 O ATOM 113 CB LEU A 8 -2.724 -17.175 2.744 1.00 0.00 C ATOM 114 CG LEU A 8 -1.520 -16.875 3.662 1.00 0.00 C ATOM 115 CD1 LEU A 8 -0.318 -16.272 2.918 1.00 0.00 C ATOM 116 CD2 LEU A 8 -1.905 -16.000 4.864 1.00 0.00 C ATOM 0 H LEU A 8 -4.767 -17.559 1.662 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.921 -15.418 3.168 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.370 -17.886 3.258 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.349 -17.673 1.850 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.205 -17.848 4.038 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.491 -16.087 3.624 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.022 -16.968 2.151 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.613 -15.333 2.450 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.023 -15.818 5.479 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.303 -15.049 4.509 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.662 -16.511 5.458 1.00 0.00 H new ATOM 128 N GLY A 9 -2.325 -15.378 0.259 1.00 0.00 N ATOM 129 CA GLY A 9 -1.578 -14.505 -0.642 1.00 0.00 C ATOM 130 C GLY A 9 -2.421 -13.368 -1.259 1.00 0.00 C ATOM 131 O GLY A 9 -1.898 -12.285 -1.511 1.00 0.00 O ATOM 0 H GLY A 9 -2.436 -16.330 -0.091 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.741 -14.068 -0.097 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.155 -15.107 -1.446 1.00 0.00 H new ATOM 135 N GLN A 10 -3.734 -13.568 -1.463 1.00 0.00 N ATOM 136 CA GLN A 10 -4.663 -12.478 -1.782 1.00 0.00 C ATOM 137 C GLN A 10 -4.743 -11.459 -0.626 1.00 0.00 C ATOM 138 O GLN A 10 -4.659 -10.252 -0.852 1.00 0.00 O ATOM 139 CB GLN A 10 -6.044 -13.044 -2.165 1.00 0.00 C ATOM 140 CG GLN A 10 -7.065 -11.957 -2.553 1.00 0.00 C ATOM 141 CD GLN A 10 -6.600 -11.077 -3.716 1.00 0.00 C ATOM 142 OE1 GLN A 10 -6.373 -9.883 -3.556 1.00 0.00 O ATOM 143 NE2 GLN A 10 -6.451 -11.656 -4.904 1.00 0.00 N ATOM 0 H GLN A 10 -4.176 -14.486 -1.411 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.283 -11.936 -2.648 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.926 -13.736 -2.999 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.438 -13.619 -1.327 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -8.008 -12.433 -2.821 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -7.262 -11.327 -1.686 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -6.646 -12.651 -5.014 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -6.142 -11.105 -5.705 1.00 0.00 H new ATOM 152 N ALA A 11 -4.849 -11.934 0.624 1.00 0.00 N ATOM 153 CA ALA A 11 -4.752 -11.085 1.811 1.00 0.00 C ATOM 154 C ALA A 11 -3.377 -10.400 1.945 1.00 0.00 C ATOM 155 O ALA A 11 -3.316 -9.266 2.407 1.00 0.00 O ATOM 156 CB ALA A 11 -5.133 -11.881 3.068 1.00 0.00 C ATOM 0 H ALA A 11 -5.005 -12.920 0.836 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.469 -10.272 1.695 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.056 -11.237 3.944 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.157 -12.244 2.973 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.457 -12.729 3.181 1.00 0.00 H new ATOM 162 N ILE A 12 -2.283 -11.036 1.496 1.00 0.00 N ATOM 163 CA ILE A 12 -0.962 -10.403 1.375 1.00 0.00 C ATOM 164 C ILE A 12 -1.009 -9.247 0.373 1.00 0.00 C ATOM 165 O ILE A 12 -0.592 -8.139 0.701 1.00 0.00 O ATOM 166 CB ILE A 12 0.120 -11.440 0.995 1.00 0.00 C ATOM 167 CG1 ILE A 12 0.448 -12.370 2.175 1.00 0.00 C ATOM 168 CG2 ILE A 12 1.405 -10.819 0.424 1.00 0.00 C ATOM 169 CD1 ILE A 12 1.321 -11.676 3.221 1.00 0.00 C ATOM 0 H ILE A 12 -2.292 -12.013 1.204 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.689 -9.992 2.347 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.318 -12.030 0.190 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.478 -12.707 2.641 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.960 -13.258 1.806 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.115 -11.610 0.182 1.00 0.00 H new ATOM 0 HG22 ILE A 12 1.167 -10.256 -0.479 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.845 -10.150 1.163 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.530 -12.367 4.037 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.259 -11.363 2.762 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.798 -10.802 3.610 1.00 0.00 H new ATOM 181 N ALA A 13 -1.532 -9.493 -0.836 1.00 0.00 N ATOM 182 CA ALA A 13 -1.725 -8.474 -1.862 1.00 0.00 C ATOM 183 C ALA A 13 -2.498 -7.265 -1.305 1.00 0.00 C ATOM 184 O ALA A 13 -2.068 -6.125 -1.476 1.00 0.00 O ATOM 185 CB ALA A 13 -2.417 -9.103 -3.079 1.00 0.00 C ATOM 0 H ALA A 13 -1.836 -10.422 -1.127 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.756 -8.093 -2.183 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.563 -8.344 -3.847 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.796 -9.906 -3.476 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.384 -9.506 -2.779 1.00 0.00 H new ATOM 191 N PHE A 14 -3.594 -7.522 -0.575 1.00 0.00 N ATOM 192 CA PHE A 14 -4.378 -6.493 0.109 1.00 0.00 C ATOM 193 C PHE A 14 -3.565 -5.740 1.186 1.00 0.00 C ATOM 194 O PHE A 14 -3.424 -4.520 1.114 1.00 0.00 O ATOM 195 CB PHE A 14 -5.658 -7.120 0.686 1.00 0.00 C ATOM 196 CG PHE A 14 -6.580 -6.128 1.378 1.00 0.00 C ATOM 197 CD1 PHE A 14 -7.321 -5.202 0.610 1.00 0.00 C ATOM 198 CD2 PHE A 14 -6.646 -6.078 2.789 1.00 0.00 C ATOM 199 CE1 PHE A 14 -8.139 -4.245 1.247 1.00 0.00 C ATOM 200 CE2 PHE A 14 -7.468 -5.123 3.427 1.00 0.00 C ATOM 201 CZ PHE A 14 -8.216 -4.208 2.656 1.00 0.00 C ATOM 0 H PHE A 14 -3.962 -8.464 -0.444 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.656 -5.736 -0.625 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -6.206 -7.607 -0.120 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -5.380 -7.898 1.397 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -7.261 -5.227 -0.468 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.067 -6.771 3.380 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.706 -3.541 0.657 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.524 -5.093 4.505 1.00 0.00 H new ATOM 0 HZ PHE A 14 -8.847 -3.480 3.144 1.00 0.00 H new ATOM 211 N VAL A 15 -3.030 -6.452 2.188 1.00 0.00 N ATOM 212 CA VAL A 15 -2.344 -5.871 3.346 1.00 0.00 C ATOM 213 C VAL A 15 -1.079 -5.110 2.924 1.00 0.00 C ATOM 214 O VAL A 15 -0.908 -3.958 3.317 1.00 0.00 O ATOM 215 CB VAL A 15 -2.061 -6.950 4.417 1.00 0.00 C ATOM 216 CG1 VAL A 15 -1.148 -6.431 5.543 1.00 0.00 C ATOM 217 CG2 VAL A 15 -3.374 -7.436 5.057 1.00 0.00 C ATOM 0 H VAL A 15 -3.064 -7.471 2.214 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.006 -5.136 3.803 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.558 -7.767 3.901 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.979 -7.226 6.270 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -0.193 -6.116 5.121 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.624 -5.583 6.036 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.154 -8.195 5.808 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.882 -6.595 5.529 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.018 -7.863 4.288 1.00 0.00 H new ATOM 227 N LEU A 16 -0.208 -5.723 2.107 1.00 0.00 N ATOM 228 CA LEU A 16 0.949 -5.032 1.527 1.00 0.00 C ATOM 229 C LEU A 16 0.559 -3.700 0.850 1.00 0.00 C ATOM 230 O LEU A 16 1.184 -2.678 1.129 1.00 0.00 O ATOM 231 CB LEU A 16 1.739 -5.937 0.566 1.00 0.00 C ATOM 232 CG LEU A 16 2.495 -7.092 1.257 1.00 0.00 C ATOM 233 CD1 LEU A 16 3.185 -7.928 0.167 1.00 0.00 C ATOM 234 CD2 LEU A 16 3.567 -6.605 2.247 1.00 0.00 C ATOM 0 H LEU A 16 -0.286 -6.702 1.833 1.00 0.00 H new ATOM 0 HA LEU A 16 1.607 -4.787 2.360 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.051 -6.357 -0.167 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.456 -5.326 0.017 1.00 0.00 H new ATOM 0 HG LEU A 16 1.767 -7.670 1.826 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.727 -8.753 0.630 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.435 -8.325 -0.516 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.883 -7.300 -0.386 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.062 -7.464 2.699 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.303 -5.999 1.718 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.097 -6.006 3.027 1.00 0.00 H new ATOM 246 N PHE A 17 -0.489 -3.688 0.006 1.00 0.00 N ATOM 247 CA PHE A 17 -1.028 -2.469 -0.615 1.00 0.00 C ATOM 248 C PHE A 17 -1.413 -1.415 0.429 1.00 0.00 C ATOM 249 O PHE A 17 -0.924 -0.286 0.416 1.00 0.00 O ATOM 250 CB PHE A 17 -2.269 -2.800 -1.461 1.00 0.00 C ATOM 251 CG PHE A 17 -2.633 -1.721 -2.466 1.00 0.00 C ATOM 252 CD1 PHE A 17 -2.024 -1.707 -3.741 1.00 0.00 C ATOM 253 CD2 PHE A 17 -3.507 -0.673 -2.096 1.00 0.00 C ATOM 254 CE1 PHE A 17 -2.301 -0.661 -4.647 1.00 0.00 C ATOM 255 CE2 PHE A 17 -3.781 0.375 -3.001 1.00 0.00 C ATOM 256 CZ PHE A 17 -3.179 0.380 -4.278 1.00 0.00 C ATOM 0 H PHE A 17 -0.989 -4.535 -0.265 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.239 -2.062 -1.247 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.095 -3.735 -1.993 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -3.117 -2.965 -0.796 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.345 -2.498 -4.023 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.966 -0.674 -1.118 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.840 -0.657 -5.624 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.451 1.173 -2.717 1.00 0.00 H new ATOM 0 HZ PHE A 17 -3.390 1.180 -4.972 1.00 0.00 H new ATOM 266 N VAL A 18 -2.317 -1.813 1.329 1.00 0.00 N ATOM 267 CA VAL A 18 -2.823 -0.980 2.426 1.00 0.00 C ATOM 268 C VAL A 18 -1.678 -0.338 3.233 1.00 0.00 C ATOM 269 O VAL A 18 -1.634 0.881 3.371 1.00 0.00 O ATOM 270 CB VAL A 18 -3.809 -1.782 3.308 1.00 0.00 C ATOM 271 CG1 VAL A 18 -4.169 -1.043 4.610 1.00 0.00 C ATOM 272 CG2 VAL A 18 -5.115 -2.061 2.542 1.00 0.00 C ATOM 0 H VAL A 18 -2.728 -2.746 1.315 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.382 -0.149 1.996 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.302 -2.713 3.561 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.863 -1.649 5.192 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.264 -0.869 5.192 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.635 -0.088 4.369 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.796 -2.626 3.178 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.581 -1.116 2.260 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.894 -2.638 1.644 1.00 0.00 H new ATOM 282 N LEU A 19 -0.731 -1.127 3.752 1.00 0.00 N ATOM 283 CA LEU A 19 0.383 -0.587 4.533 1.00 0.00 C ATOM 284 C LEU A 19 1.385 0.225 3.694 1.00 0.00 C ATOM 285 O LEU A 19 1.909 1.227 4.179 1.00 0.00 O ATOM 286 CB LEU A 19 1.141 -1.678 5.274 1.00 0.00 C ATOM 287 CG LEU A 19 0.335 -2.566 6.222 1.00 0.00 C ATOM 288 CD1 LEU A 19 1.233 -3.652 6.830 1.00 0.00 C ATOM 289 CD2 LEU A 19 -0.379 -1.777 7.329 1.00 0.00 C ATOM 0 H LEU A 19 -0.715 -2.141 3.644 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.087 0.088 5.248 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.619 -2.320 4.534 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.938 -1.206 5.849 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.446 -3.033 5.622 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.645 -4.276 7.503 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.648 -4.269 6.033 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.045 -3.183 7.387 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.933 -2.466 7.967 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.358 -1.241 7.927 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.070 -1.063 6.880 1.00 0.00 H new ATOM 301 N PHE A 20 1.649 -0.175 2.441 1.00 0.00 N ATOM 302 CA PHE A 20 2.376 0.652 1.474 1.00 0.00 C ATOM 303 C PHE A 20 1.723 2.044 1.373 1.00 0.00 C ATOM 304 O PHE A 20 2.418 3.054 1.456 1.00 0.00 O ATOM 305 CB PHE A 20 2.458 -0.075 0.118 1.00 0.00 C ATOM 306 CG PHE A 20 3.162 0.683 -0.996 1.00 0.00 C ATOM 307 CD1 PHE A 20 2.454 1.643 -1.756 1.00 0.00 C ATOM 308 CD2 PHE A 20 4.499 0.372 -1.338 1.00 0.00 C ATOM 309 CE1 PHE A 20 3.081 2.295 -2.839 1.00 0.00 C ATOM 310 CE2 PHE A 20 5.115 1.004 -2.438 1.00 0.00 C ATOM 311 CZ PHE A 20 4.408 1.968 -3.187 1.00 0.00 C ATOM 0 H PHE A 20 1.363 -1.082 2.072 1.00 0.00 H new ATOM 0 HA PHE A 20 3.400 0.809 1.812 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.971 -1.025 0.267 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.445 -0.308 -0.210 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.430 1.878 -1.507 1.00 0.00 H new ATOM 0 HD2 PHE A 20 5.050 -0.351 -0.755 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.544 3.045 -3.402 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.129 0.750 -2.707 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.882 2.455 -4.026 1.00 0.00 H new ATOM 321 N CYS A 21 0.385 2.111 1.302 1.00 0.00 N ATOM 322 CA CYS A 21 -0.334 3.371 1.458 1.00 0.00 C ATOM 323 C CYS A 21 -0.084 4.010 2.842 1.00 0.00 C ATOM 324 O CYS A 21 0.096 5.226 2.904 1.00 0.00 O ATOM 325 CB CYS A 21 -1.830 3.209 1.137 1.00 0.00 C ATOM 326 SG CYS A 21 -2.609 4.838 0.955 1.00 0.00 S ATOM 0 H CYS A 21 -0.216 1.303 1.137 1.00 0.00 H new ATOM 0 HA CYS A 21 0.067 4.072 0.726 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.953 2.634 0.219 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.322 2.649 1.932 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.871 4.687 0.682 1.00 0.00 H new ATOM 332 N MET A 22 -0.039 3.236 3.946 1.00 0.00 N ATOM 333 CA MET A 22 0.154 3.808 5.280 1.00 0.00 C ATOM 334 C MET A 22 1.588 4.305 5.561 1.00 0.00 C ATOM 335 O MET A 22 1.787 4.997 6.560 1.00 0.00 O ATOM 336 CB MET A 22 -0.341 2.860 6.387 1.00 0.00 C ATOM 337 CG MET A 22 -1.861 2.626 6.323 1.00 0.00 C ATOM 338 SD MET A 22 -2.543 1.415 7.488 1.00 0.00 S ATOM 339 CE MET A 22 -2.121 2.185 9.068 1.00 0.00 C ATOM 0 H MET A 22 -0.134 2.220 3.933 1.00 0.00 H new ATOM 0 HA MET A 22 -0.468 4.703 5.293 1.00 0.00 H new ATOM 0 HB2 MET A 22 0.175 1.904 6.300 1.00 0.00 H new ATOM 0 HB3 MET A 22 -0.081 3.275 7.361 1.00 0.00 H new ATOM 0 HG2 MET A 22 -2.360 3.580 6.491 1.00 0.00 H new ATOM 0 HG3 MET A 22 -2.115 2.307 5.312 1.00 0.00 H new ATOM 0 HE1 MET A 22 -2.582 1.624 9.881 1.00 0.00 H new ATOM 0 HE2 MET A 22 -1.038 2.185 9.195 1.00 0.00 H new ATOM 0 HE3 MET A 22 -2.488 3.211 9.082 1.00 0.00 H new ATOM 349 N LYS A 23 2.585 3.955 4.727 1.00 0.00 N ATOM 350 CA LYS A 23 4.001 4.236 5.004 1.00 0.00 C ATOM 351 C LYS A 23 4.832 4.689 3.798 1.00 0.00 C ATOM 352 O LYS A 23 5.645 5.604 3.923 1.00 0.00 O ATOM 353 CB LYS A 23 4.657 3.005 5.674 1.00 0.00 C ATOM 354 CG LYS A 23 5.220 3.321 7.070 1.00 0.00 C ATOM 355 CD LYS A 23 6.437 4.263 7.002 1.00 0.00 C ATOM 356 CE LYS A 23 6.986 4.622 8.392 1.00 0.00 C ATOM 357 NZ LYS A 23 7.541 3.446 9.095 1.00 0.00 N ATOM 0 H LYS A 23 2.429 3.470 3.843 1.00 0.00 H new ATOM 0 HA LYS A 23 3.998 5.094 5.677 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.921 2.205 5.756 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.461 2.635 5.037 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.441 3.779 7.680 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.507 2.393 7.564 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.225 3.791 6.415 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.155 5.177 6.480 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.762 5.381 8.289 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.189 5.060 8.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.945 3.745 10.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.784 2.753 9.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.285 3.012 8.512 1.00 0.00 H new ATOM 371 N TYR A 24 4.676 4.042 2.642 1.00 0.00 N ATOM 372 CA TYR A 24 5.357 4.439 1.412 1.00 0.00 C ATOM 373 C TYR A 24 4.787 5.753 0.838 1.00 0.00 C ATOM 374 O TYR A 24 5.507 6.498 0.175 1.00 0.00 O ATOM 375 CB TYR A 24 5.295 3.287 0.394 1.00 0.00 C ATOM 376 CG TYR A 24 6.479 3.257 -0.554 1.00 0.00 C ATOM 377 CD1 TYR A 24 6.492 4.075 -1.705 1.00 0.00 C ATOM 378 CD2 TYR A 24 7.606 2.464 -0.242 1.00 0.00 C ATOM 379 CE1 TYR A 24 7.624 4.088 -2.547 1.00 0.00 C ATOM 380 CE2 TYR A 24 8.735 2.477 -1.085 1.00 0.00 C ATOM 381 CZ TYR A 24 8.743 3.286 -2.239 1.00 0.00 C ATOM 382 OH TYR A 24 9.836 3.296 -3.054 1.00 0.00 O ATOM 0 H TYR A 24 4.073 3.227 2.534 1.00 0.00 H new ATOM 0 HA TYR A 24 6.403 4.641 1.641 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.245 2.340 0.931 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.376 3.374 -0.186 1.00 0.00 H new ATOM 0 HD1 TYR A 24 5.636 4.690 -1.941 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.602 1.847 0.644 1.00 0.00 H new ATOM 0 HE1 TYR A 24 7.634 4.712 -3.428 1.00 0.00 H new ATOM 0 HE2 TYR A 24 9.594 1.867 -0.847 1.00 0.00 H new ATOM 0 HH TYR A 24 10.517 2.688 -2.696 1.00 0.00 H new ATOM 392 N VAL A 25 3.498 6.033 1.098 1.00 0.00 N ATOM 393 CA VAL A 25 2.751 7.172 0.553 1.00 0.00 C ATOM 394 C VAL A 25 2.547 8.273 1.610 1.00 0.00 C ATOM 395 O VAL A 25 2.844 9.434 1.339 1.00 0.00 O ATOM 396 CB VAL A 25 1.414 6.695 -0.058 1.00 0.00 C ATOM 397 CG1 VAL A 25 0.615 7.866 -0.657 1.00 0.00 C ATOM 398 CG2 VAL A 25 1.641 5.638 -1.155 1.00 0.00 C ATOM 0 H VAL A 25 2.931 5.451 1.715 1.00 0.00 H new ATOM 0 HA VAL A 25 3.341 7.619 -0.247 1.00 0.00 H new ATOM 0 HB VAL A 25 0.844 6.252 0.758 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.319 7.492 -1.077 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.396 8.594 0.124 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.201 8.342 -1.443 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.680 5.325 -1.563 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.251 6.065 -1.951 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.153 4.775 -0.729 1.00 0.00 H new ATOM 408 N TRP A 26 2.036 7.928 2.803 1.00 0.00 N ATOM 409 CA TRP A 26 1.682 8.876 3.869 1.00 0.00 C ATOM 410 C TRP A 26 2.747 9.964 4.157 1.00 0.00 C ATOM 411 O TRP A 26 2.445 11.140 3.971 1.00 0.00 O ATOM 412 CB TRP A 26 1.241 8.108 5.133 1.00 0.00 C ATOM 413 CG TRP A 26 -0.187 7.633 5.201 1.00 0.00 C ATOM 414 CD1 TRP A 26 -1.079 7.607 4.182 1.00 0.00 C ATOM 415 CD2 TRP A 26 -0.910 7.125 6.364 1.00 0.00 C ATOM 416 NE1 TRP A 26 -2.294 7.121 4.622 1.00 0.00 N ATOM 417 CE2 TRP A 26 -2.247 6.809 5.964 1.00 0.00 C ATOM 418 CE3 TRP A 26 -0.568 6.883 7.720 1.00 0.00 C ATOM 419 CZ2 TRP A 26 -3.199 6.293 6.862 1.00 0.00 C ATOM 420 CZ3 TRP A 26 -1.514 6.356 8.627 1.00 0.00 C ATOM 421 CH2 TRP A 26 -2.828 6.066 8.202 1.00 0.00 C ATOM 0 H TRP A 26 1.854 6.957 3.058 1.00 0.00 H new ATOM 0 HA TRP A 26 0.836 9.456 3.501 1.00 0.00 H new ATOM 0 HB2 TRP A 26 1.889 7.238 5.240 1.00 0.00 H new ATOM 0 HB3 TRP A 26 1.423 8.749 5.996 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -0.870 7.921 3.170 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -3.118 7.008 4.032 1.00 0.00 H new ATOM 0 HE3 TRP A 26 0.431 7.105 8.064 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -4.202 6.073 6.528 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -1.230 6.174 9.653 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -3.548 5.671 8.903 1.00 0.00 H new ATOM 432 N PRO A 27 3.976 9.633 4.601 1.00 0.00 N ATOM 433 CA PRO A 27 5.024 10.616 4.877 1.00 0.00 C ATOM 434 C PRO A 27 5.353 11.578 3.710 1.00 0.00 C ATOM 435 O PRO A 27 5.279 12.789 3.921 1.00 0.00 O ATOM 436 CB PRO A 27 6.234 9.844 5.422 1.00 0.00 C ATOM 437 CG PRO A 27 5.926 8.378 5.117 1.00 0.00 C ATOM 438 CD PRO A 27 4.403 8.310 5.015 1.00 0.00 C ATOM 0 HA PRO A 27 4.662 11.321 5.626 1.00 0.00 H new ATOM 0 HB2 PRO A 27 7.158 10.163 4.940 1.00 0.00 H new ATOM 0 HB3 PRO A 27 6.360 10.008 6.492 1.00 0.00 H new ATOM 0 HG2 PRO A 27 6.399 8.060 4.188 1.00 0.00 H new ATOM 0 HG3 PRO A 27 6.299 7.724 5.905 1.00 0.00 H new ATOM 0 HD2 PRO A 27 4.093 7.555 4.293 1.00 0.00 H new ATOM 0 HD3 PRO A 27 3.959 8.037 5.972 1.00 0.00 H new ATOM 446 N PRO A 28 5.707 11.124 2.489 1.00 0.00 N ATOM 447 CA PRO A 28 5.987 12.034 1.377 1.00 0.00 C ATOM 448 C PRO A 28 4.747 12.820 0.913 1.00 0.00 C ATOM 449 O PRO A 28 4.865 14.003 0.594 1.00 0.00 O ATOM 450 CB PRO A 28 6.611 11.178 0.267 1.00 0.00 C ATOM 451 CG PRO A 28 6.052 9.785 0.547 1.00 0.00 C ATOM 452 CD PRO A 28 5.966 9.752 2.075 1.00 0.00 C ATOM 0 HA PRO A 28 6.678 12.818 1.688 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.328 11.534 -0.724 1.00 0.00 H new ATOM 0 HB3 PRO A 28 7.700 11.192 0.312 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.076 9.641 0.084 1.00 0.00 H new ATOM 0 HG3 PRO A 28 6.706 9.002 0.162 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.169 9.087 2.407 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.894 9.381 2.511 1.00 0.00 H new ATOM 460 N LEU A 29 3.552 12.204 0.922 1.00 0.00 N ATOM 461 CA LEU A 29 2.279 12.909 0.737 1.00 0.00 C ATOM 462 C LEU A 29 2.142 14.074 1.728 1.00 0.00 C ATOM 463 O LEU A 29 1.866 15.204 1.332 1.00 0.00 O ATOM 464 CB LEU A 29 1.104 11.929 0.885 1.00 0.00 C ATOM 465 CG LEU A 29 -0.275 12.549 0.585 1.00 0.00 C ATOM 466 CD1 LEU A 29 -0.380 13.113 -0.841 1.00 0.00 C ATOM 467 CD2 LEU A 29 -1.351 11.476 0.786 1.00 0.00 C ATOM 0 H LEU A 29 3.445 11.199 1.059 1.00 0.00 H new ATOM 0 HA LEU A 29 2.263 13.326 -0.270 1.00 0.00 H new ATOM 0 HB2 LEU A 29 1.264 11.084 0.216 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.100 11.535 1.901 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.416 13.385 1.270 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.373 13.536 -0.993 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.371 13.891 -0.981 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.212 12.313 -1.562 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.333 11.901 0.577 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.165 10.643 0.108 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.322 11.120 1.816 1.00 0.00 H new ATOM 479 N MET A 30 2.372 13.795 3.016 1.00 0.00 N ATOM 480 CA MET A 30 2.358 14.789 4.090 1.00 0.00 C ATOM 481 C MET A 30 3.380 15.908 3.838 1.00 0.00 C ATOM 482 O MET A 30 3.032 17.083 3.921 1.00 0.00 O ATOM 483 CB MET A 30 2.589 14.103 5.447 1.00 0.00 C ATOM 484 CG MET A 30 2.341 15.069 6.616 1.00 0.00 C ATOM 485 SD MET A 30 2.533 14.351 8.269 1.00 0.00 S ATOM 486 CE MET A 30 2.168 15.807 9.276 1.00 0.00 C ATOM 0 H MET A 30 2.577 12.852 3.345 1.00 0.00 H new ATOM 0 HA MET A 30 1.376 15.261 4.109 1.00 0.00 H new ATOM 0 HB2 MET A 30 1.926 13.242 5.538 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.610 13.726 5.496 1.00 0.00 H new ATOM 0 HG2 MET A 30 3.027 15.911 6.522 1.00 0.00 H new ATOM 0 HG3 MET A 30 1.331 15.469 6.527 1.00 0.00 H new ATOM 0 HE1 MET A 30 2.240 15.546 10.332 1.00 0.00 H new ATOM 0 HE2 MET A 30 2.884 16.596 9.047 1.00 0.00 H new ATOM 0 HE3 MET A 30 1.159 16.157 9.057 1.00 0.00 H new ATOM 496 N ALA A 31 4.628 15.556 3.497 1.00 0.00 N ATOM 497 CA ALA A 31 5.685 16.510 3.162 1.00 0.00 C ATOM 498 C ALA A 31 5.261 17.454 2.021 1.00 0.00 C ATOM 499 O ALA A 31 5.417 18.668 2.133 1.00 0.00 O ATOM 500 CB ALA A 31 6.980 15.758 2.823 1.00 0.00 C ATOM 0 H ALA A 31 4.932 14.584 3.447 1.00 0.00 H new ATOM 0 HA ALA A 31 5.869 17.139 4.033 1.00 0.00 H new ATOM 0 HB1 ALA A 31 7.763 16.475 2.575 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.291 15.164 3.682 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.807 15.100 1.971 1.00 0.00 H new ATOM 506 N ALA A 32 4.688 16.895 0.945 1.00 0.00 N ATOM 507 CA ALA A 32 4.162 17.633 -0.202 1.00 0.00 C ATOM 508 C ALA A 32 3.000 18.578 0.172 1.00 0.00 C ATOM 509 O ALA A 32 3.049 19.769 -0.133 1.00 0.00 O ATOM 510 CB ALA A 32 3.754 16.643 -1.303 1.00 0.00 C ATOM 0 H ALA A 32 4.577 15.885 0.851 1.00 0.00 H new ATOM 0 HA ALA A 32 4.955 18.280 -0.576 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.362 17.192 -2.159 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.624 16.063 -1.612 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.986 15.970 -0.921 1.00 0.00 H new ATOM 516 N ILE A 33 1.953 18.047 0.818 1.00 0.00 N ATOM 517 CA ILE A 33 0.725 18.769 1.183 1.00 0.00 C ATOM 518 C ILE A 33 0.956 19.832 2.279 1.00 0.00 C ATOM 519 O ILE A 33 0.398 20.925 2.193 1.00 0.00 O ATOM 520 CB ILE A 33 -0.377 17.753 1.578 1.00 0.00 C ATOM 521 CG1 ILE A 33 -0.786 16.831 0.405 1.00 0.00 C ATOM 522 CG2 ILE A 33 -1.624 18.437 2.170 1.00 0.00 C ATOM 523 CD1 ILE A 33 -1.552 17.520 -0.734 1.00 0.00 C ATOM 0 H ILE A 33 1.936 17.070 1.111 1.00 0.00 H new ATOM 0 HA ILE A 33 0.391 19.328 0.309 1.00 0.00 H new ATOM 0 HB ILE A 33 0.071 17.132 2.354 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.114 16.375 -0.008 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -1.402 16.022 0.798 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.365 17.681 2.430 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.344 18.993 3.065 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.047 19.122 1.435 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -1.792 16.789 -1.506 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -2.474 17.951 -0.344 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -0.935 18.310 -1.162 1.00 0.00 H new