USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=6 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 Set 1.1: A 23 LYS NZ :NH3+ -156:sc= 1.08 (180deg=0) USER MOD Set 1.2: A 24 TYR OH : rot 15:sc= 0.927 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl -177:sc= -0.0122 (180deg=-0.0196) USER MOD Single : A 30 MET CE :methyl -169:sc= -0.0117 (180deg=-0.198) USER MOD ----------------------------------------------------------------- ATOM 66 N ALA A 5 -3.771 -20.986 0.916 1.00 0.00 N ATOM 67 CA ALA A 5 -2.540 -20.264 0.580 1.00 0.00 C ATOM 68 C ALA A 5 -2.740 -19.156 -0.472 1.00 0.00 C ATOM 69 O ALA A 5 -2.133 -18.092 -0.368 1.00 0.00 O ATOM 70 CB ALA A 5 -1.477 -21.271 0.122 1.00 0.00 C ATOM 0 HA ALA A 5 -2.208 -19.749 1.482 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.558 -20.741 -0.130 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.278 -21.981 0.925 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.838 -21.808 -0.755 1.00 0.00 H new ATOM 76 N THR A 6 -3.607 -19.391 -1.465 1.00 0.00 N ATOM 77 CA THR A 6 -3.965 -18.396 -2.488 1.00 0.00 C ATOM 78 C THR A 6 -4.877 -17.285 -1.936 1.00 0.00 C ATOM 79 O THR A 6 -4.784 -16.146 -2.389 1.00 0.00 O ATOM 80 CB THR A 6 -4.585 -19.087 -3.723 1.00 0.00 C ATOM 81 OG1 THR A 6 -3.618 -19.917 -4.338 1.00 0.00 O ATOM 82 CG2 THR A 6 -5.065 -18.096 -4.794 1.00 0.00 C ATOM 0 H THR A 6 -4.085 -20.284 -1.583 1.00 0.00 H new ATOM 0 HA THR A 6 -3.044 -17.903 -2.800 1.00 0.00 H new ATOM 0 HB THR A 6 -5.443 -19.649 -3.354 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.013 -20.356 -5.120 1.00 0.00 H new ATOM 0 HG21 THR A 6 -5.490 -18.646 -5.634 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.824 -17.440 -4.368 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.222 -17.498 -5.140 1.00 0.00 H new ATOM 90 N ILE A 7 -5.747 -17.583 -0.957 1.00 0.00 N ATOM 91 CA ILE A 7 -6.695 -16.618 -0.384 1.00 0.00 C ATOM 92 C ILE A 7 -5.960 -15.737 0.636 1.00 0.00 C ATOM 93 O ILE A 7 -6.010 -14.511 0.579 1.00 0.00 O ATOM 94 CB ILE A 7 -7.901 -17.358 0.242 1.00 0.00 C ATOM 95 CG1 ILE A 7 -8.560 -18.374 -0.718 1.00 0.00 C ATOM 96 CG2 ILE A 7 -8.944 -16.354 0.767 1.00 0.00 C ATOM 97 CD1 ILE A 7 -9.030 -17.780 -2.053 1.00 0.00 C ATOM 0 H ILE A 7 -5.811 -18.511 -0.538 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.092 -15.971 -1.166 1.00 0.00 H new ATOM 0 HB ILE A 7 -7.505 -17.935 1.078 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.849 -19.175 -0.922 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -9.415 -18.827 -0.216 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -9.783 -16.896 1.203 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.488 -15.719 1.527 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.300 -15.735 -0.057 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -9.479 -18.564 -2.662 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -9.767 -17.000 -1.865 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -8.178 -17.353 -2.582 1.00 0.00 H new ATOM 109 N LEU A 8 -5.211 -16.392 1.528 1.00 0.00 N ATOM 110 CA LEU A 8 -4.154 -15.834 2.357 1.00 0.00 C ATOM 111 C LEU A 8 -3.224 -14.911 1.549 1.00 0.00 C ATOM 112 O LEU A 8 -3.078 -13.739 1.883 1.00 0.00 O ATOM 113 CB LEU A 8 -3.395 -17.025 2.970 1.00 0.00 C ATOM 114 CG LEU A 8 -2.231 -16.637 3.904 1.00 0.00 C ATOM 115 CD1 LEU A 8 -2.705 -15.799 5.101 1.00 0.00 C ATOM 116 CD2 LEU A 8 -1.536 -17.912 4.405 1.00 0.00 C ATOM 0 H LEU A 8 -5.340 -17.390 1.696 1.00 0.00 H new ATOM 0 HA LEU A 8 -4.572 -15.205 3.143 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.101 -17.640 3.528 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.004 -17.643 2.162 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.533 -16.025 3.333 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.851 -15.549 5.731 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.171 -14.882 4.741 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -3.429 -16.371 5.681 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.712 -17.642 5.066 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.252 -18.526 4.951 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.150 -18.474 3.555 1.00 0.00 H new ATOM 128 N GLY A 9 -2.613 -15.419 0.468 1.00 0.00 N ATOM 129 CA GLY A 9 -1.718 -14.641 -0.385 1.00 0.00 C ATOM 130 C GLY A 9 -2.419 -13.500 -1.153 1.00 0.00 C ATOM 131 O GLY A 9 -1.819 -12.450 -1.374 1.00 0.00 O ATOM 0 H GLY A 9 -2.730 -16.386 0.164 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.924 -14.217 0.230 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.243 -15.310 -1.102 1.00 0.00 H new ATOM 135 N GLN A 10 -3.699 -13.659 -1.524 1.00 0.00 N ATOM 136 CA GLN A 10 -4.532 -12.553 -2.015 1.00 0.00 C ATOM 137 C GLN A 10 -4.687 -11.456 -0.939 1.00 0.00 C ATOM 138 O GLN A 10 -4.509 -10.271 -1.223 1.00 0.00 O ATOM 139 CB GLN A 10 -5.886 -13.090 -2.513 1.00 0.00 C ATOM 140 CG GLN A 10 -6.756 -11.993 -3.151 1.00 0.00 C ATOM 141 CD GLN A 10 -8.087 -12.543 -3.664 1.00 0.00 C ATOM 142 OE1 GLN A 10 -9.144 -12.268 -3.106 1.00 0.00 O ATOM 143 NE2 GLN A 10 -8.055 -13.328 -4.737 1.00 0.00 N ATOM 0 H GLN A 10 -4.184 -14.556 -1.492 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.036 -12.083 -2.864 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.713 -13.882 -3.242 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.425 -13.537 -1.678 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -6.946 -11.209 -2.418 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -6.212 -11.533 -3.976 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -7.164 -13.543 -5.185 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -8.921 -13.715 -5.112 1.00 0.00 H new ATOM 152 N ALA A 11 -4.969 -11.846 0.313 1.00 0.00 N ATOM 153 CA ALA A 11 -4.977 -10.935 1.458 1.00 0.00 C ATOM 154 C ALA A 11 -3.593 -10.317 1.742 1.00 0.00 C ATOM 155 O ALA A 11 -3.527 -9.163 2.152 1.00 0.00 O ATOM 156 CB ALA A 11 -5.565 -11.635 2.691 1.00 0.00 C ATOM 0 H ALA A 11 -5.199 -12.809 0.557 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.622 -10.094 1.204 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.565 -10.946 3.535 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.587 -11.948 2.479 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.961 -12.509 2.936 1.00 0.00 H new ATOM 162 N ILE A 12 -2.488 -11.033 1.482 1.00 0.00 N ATOM 163 CA ILE A 12 -1.126 -10.483 1.524 1.00 0.00 C ATOM 164 C ILE A 12 -0.963 -9.375 0.479 1.00 0.00 C ATOM 165 O ILE A 12 -0.530 -8.276 0.816 1.00 0.00 O ATOM 166 CB ILE A 12 -0.070 -11.598 1.337 1.00 0.00 C ATOM 167 CG1 ILE A 12 0.030 -12.499 2.580 1.00 0.00 C ATOM 168 CG2 ILE A 12 1.320 -11.075 0.939 1.00 0.00 C ATOM 169 CD1 ILE A 12 0.784 -11.816 3.722 1.00 0.00 C ATOM 0 H ILE A 12 -2.517 -12.022 1.234 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.963 -10.043 2.508 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.429 -12.193 0.498 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.972 -12.767 2.916 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.536 -13.427 2.315 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.006 -11.914 0.826 1.00 0.00 H new ATOM 0 HG22 ILE A 12 1.249 -10.535 -0.005 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.692 -10.404 1.713 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.831 -12.487 4.580 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.795 -11.572 3.396 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.264 -10.901 4.006 1.00 0.00 H new ATOM 181 N ALA A 13 -1.329 -9.653 -0.778 1.00 0.00 N ATOM 182 CA ALA A 13 -1.318 -8.681 -1.866 1.00 0.00 C ATOM 183 C ALA A 13 -2.088 -7.405 -1.481 1.00 0.00 C ATOM 184 O ALA A 13 -1.581 -6.300 -1.667 1.00 0.00 O ATOM 185 CB ALA A 13 -1.872 -9.338 -3.137 1.00 0.00 C ATOM 0 H ALA A 13 -1.646 -10.578 -1.068 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.293 -8.368 -2.064 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -1.866 -8.615 -3.953 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.251 -10.193 -3.405 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.893 -9.673 -2.958 1.00 0.00 H new ATOM 191 N PHE A 14 -3.278 -7.563 -0.882 1.00 0.00 N ATOM 192 CA PHE A 14 -4.075 -6.452 -0.354 1.00 0.00 C ATOM 193 C PHE A 14 -3.361 -5.698 0.790 1.00 0.00 C ATOM 194 O PHE A 14 -3.124 -4.496 0.686 1.00 0.00 O ATOM 195 CB PHE A 14 -5.460 -6.970 0.069 1.00 0.00 C ATOM 196 CG PHE A 14 -6.395 -5.889 0.591 1.00 0.00 C ATOM 197 CD1 PHE A 14 -6.956 -4.951 -0.305 1.00 0.00 C ATOM 198 CD2 PHE A 14 -6.656 -5.776 1.976 1.00 0.00 C ATOM 199 CE1 PHE A 14 -7.788 -3.918 0.179 1.00 0.00 C ATOM 200 CE2 PHE A 14 -7.492 -4.748 2.459 1.00 0.00 C ATOM 201 CZ PHE A 14 -8.060 -3.820 1.560 1.00 0.00 C ATOM 0 H PHE A 14 -3.716 -8.475 -0.751 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.203 -5.717 -1.148 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -5.929 -7.460 -0.784 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -5.332 -7.729 0.841 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.748 -5.025 -1.362 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.214 -6.479 2.666 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.216 -3.203 -0.508 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.697 -4.671 3.516 1.00 0.00 H new ATOM 0 HZ PHE A 14 -8.703 -3.035 1.929 1.00 0.00 H new ATOM 211 N VAL A 15 -3.022 -6.390 1.888 1.00 0.00 N ATOM 212 CA VAL A 15 -2.470 -5.797 3.110 1.00 0.00 C ATOM 213 C VAL A 15 -1.114 -5.132 2.843 1.00 0.00 C ATOM 214 O VAL A 15 -0.931 -3.970 3.205 1.00 0.00 O ATOM 215 CB VAL A 15 -2.408 -6.842 4.248 1.00 0.00 C ATOM 216 CG1 VAL A 15 -1.631 -6.324 5.473 1.00 0.00 C ATOM 217 CG2 VAL A 15 -3.825 -7.224 4.712 1.00 0.00 C ATOM 0 H VAL A 15 -3.128 -7.403 1.950 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.141 -5.005 3.443 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.890 -7.709 3.838 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.615 -7.093 6.245 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -0.609 -6.082 5.180 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -2.118 -5.430 5.862 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.759 -7.960 5.513 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -4.340 -6.336 5.077 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.380 -7.647 3.875 1.00 0.00 H new ATOM 227 N LEU A 16 -0.174 -5.834 2.193 1.00 0.00 N ATOM 228 CA LEU A 16 1.101 -5.243 1.770 1.00 0.00 C ATOM 229 C LEU A 16 0.909 -3.919 0.998 1.00 0.00 C ATOM 230 O LEU A 16 1.563 -2.930 1.326 1.00 0.00 O ATOM 231 CB LEU A 16 1.959 -6.235 0.970 1.00 0.00 C ATOM 232 CG LEU A 16 2.527 -7.403 1.803 1.00 0.00 C ATOM 233 CD1 LEU A 16 3.316 -8.324 0.859 1.00 0.00 C ATOM 234 CD2 LEU A 16 3.469 -6.941 2.929 1.00 0.00 C ATOM 0 H LEU A 16 -0.276 -6.819 1.948 1.00 0.00 H new ATOM 0 HA LEU A 16 1.644 -5.004 2.685 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.358 -6.643 0.157 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.788 -5.694 0.513 1.00 0.00 H new ATOM 0 HG LEU A 16 1.685 -7.912 2.273 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.728 -9.159 1.426 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.652 -8.705 0.083 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.128 -7.762 0.398 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.834 -7.809 3.477 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.313 -6.402 2.499 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.928 -6.284 3.610 1.00 0.00 H new ATOM 246 N PHE A 17 -0.008 -3.876 0.015 1.00 0.00 N ATOM 247 CA PHE A 17 -0.369 -2.653 -0.717 1.00 0.00 C ATOM 248 C PHE A 17 -0.830 -1.536 0.228 1.00 0.00 C ATOM 249 O PHE A 17 -0.264 -0.444 0.258 1.00 0.00 O ATOM 250 CB PHE A 17 -1.492 -2.944 -1.726 1.00 0.00 C ATOM 251 CG PHE A 17 -1.630 -1.891 -2.812 1.00 0.00 C ATOM 252 CD1 PHE A 17 -0.848 -1.978 -3.986 1.00 0.00 C ATOM 253 CD2 PHE A 17 -2.467 -0.769 -2.611 1.00 0.00 C ATOM 254 CE1 PHE A 17 -0.919 -0.962 -4.962 1.00 0.00 C ATOM 255 CE2 PHE A 17 -2.535 0.249 -3.585 1.00 0.00 C ATOM 256 CZ PHE A 17 -1.763 0.152 -4.762 1.00 0.00 C ATOM 0 H PHE A 17 -0.524 -4.699 -0.295 1.00 0.00 H new ATOM 0 HA PHE A 17 0.527 -2.319 -1.239 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.306 -3.911 -2.193 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.437 -3.025 -1.190 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.194 -2.825 -4.136 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.056 -0.691 -1.709 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.328 -1.036 -5.863 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.178 1.103 -3.430 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.818 0.930 -5.510 1.00 0.00 H new ATOM 266 N VAL A 18 -1.883 -1.840 0.994 1.00 0.00 N ATOM 267 CA VAL A 18 -2.489 -0.934 1.975 1.00 0.00 C ATOM 268 C VAL A 18 -1.437 -0.328 2.923 1.00 0.00 C ATOM 269 O VAL A 18 -1.330 0.893 3.016 1.00 0.00 O ATOM 270 CB VAL A 18 -3.647 -1.634 2.724 1.00 0.00 C ATOM 271 CG1 VAL A 18 -4.154 -0.810 3.923 1.00 0.00 C ATOM 272 CG2 VAL A 18 -4.836 -1.878 1.779 1.00 0.00 C ATOM 0 H VAL A 18 -2.349 -2.746 0.948 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.922 -0.090 1.438 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.244 -2.579 3.089 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.966 -1.345 4.415 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.339 -0.658 4.631 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.516 0.157 3.573 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.640 -2.371 2.325 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.193 -0.924 1.390 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.518 -2.511 0.951 1.00 0.00 H new ATOM 282 N LEU A 19 -0.632 -1.148 3.613 1.00 0.00 N ATOM 283 CA LEU A 19 0.404 -0.629 4.508 1.00 0.00 C ATOM 284 C LEU A 19 1.552 0.079 3.770 1.00 0.00 C ATOM 285 O LEU A 19 2.101 1.048 4.291 1.00 0.00 O ATOM 286 CB LEU A 19 1.010 -1.710 5.393 1.00 0.00 C ATOM 287 CG LEU A 19 0.053 -2.560 6.227 1.00 0.00 C ATOM 288 CD1 LEU A 19 0.836 -3.574 7.074 1.00 0.00 C ATOM 289 CD2 LEU A 19 -0.883 -1.726 7.111 1.00 0.00 C ATOM 0 H LEU A 19 -0.680 -2.166 3.567 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.123 0.100 5.124 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.587 -2.381 4.757 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.714 -1.231 6.073 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.585 -3.093 5.522 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.140 -4.172 7.662 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.412 -4.228 6.419 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.513 -3.043 7.743 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.536 -2.390 7.677 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.291 -1.124 7.801 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.487 -1.070 6.484 1.00 0.00 H new ATOM 301 N PHE A 20 1.927 -0.385 2.567 1.00 0.00 N ATOM 302 CA PHE A 20 2.858 0.341 1.704 1.00 0.00 C ATOM 303 C PHE A 20 2.352 1.773 1.449 1.00 0.00 C ATOM 304 O PHE A 20 3.127 2.721 1.552 1.00 0.00 O ATOM 305 CB PHE A 20 3.123 -0.440 0.402 1.00 0.00 C ATOM 306 CG PHE A 20 4.092 0.228 -0.562 1.00 0.00 C ATOM 307 CD1 PHE A 20 3.636 1.239 -1.439 1.00 0.00 C ATOM 308 CD2 PHE A 20 5.455 -0.150 -0.582 1.00 0.00 C ATOM 309 CE1 PHE A 20 4.540 1.892 -2.303 1.00 0.00 C ATOM 310 CE2 PHE A 20 6.359 0.502 -1.447 1.00 0.00 C ATOM 311 CZ PHE A 20 5.902 1.525 -2.305 1.00 0.00 C ATOM 0 H PHE A 20 1.595 -1.265 2.173 1.00 0.00 H new ATOM 0 HA PHE A 20 3.818 0.430 2.213 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.512 -1.425 0.660 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.174 -0.596 -0.110 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.591 1.512 -1.447 1.00 0.00 H new ATOM 0 HD2 PHE A 20 5.805 -0.940 0.067 1.00 0.00 H new ATOM 0 HE1 PHE A 20 4.190 2.672 -2.962 1.00 0.00 H new ATOM 0 HE2 PHE A 20 7.401 0.218 -1.453 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.595 2.027 -2.963 1.00 0.00 H new ATOM 321 N CYS A 21 1.041 1.946 1.213 1.00 0.00 N ATOM 322 CA CYS A 21 0.406 3.261 1.247 1.00 0.00 C ATOM 323 C CYS A 21 0.527 3.922 2.640 1.00 0.00 C ATOM 324 O CYS A 21 0.841 5.112 2.710 1.00 0.00 O ATOM 325 CB CYS A 21 -1.043 3.184 0.732 1.00 0.00 C ATOM 326 SG CYS A 21 -1.716 4.846 0.463 1.00 0.00 S ATOM 0 H CYS A 21 0.402 1.181 0.996 1.00 0.00 H new ATOM 0 HA CYS A 21 0.944 3.918 0.564 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.074 2.619 -0.199 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.662 2.648 1.451 1.00 0.00 H new ATOM 0 HG CYS A 21 -2.937 4.754 0.027 1.00 0.00 H new ATOM 332 N MET A 22 0.356 3.181 3.753 1.00 0.00 N ATOM 333 CA MET A 22 0.505 3.761 5.090 1.00 0.00 C ATOM 334 C MET A 22 1.948 4.184 5.442 1.00 0.00 C ATOM 335 O MET A 22 2.132 4.858 6.454 1.00 0.00 O ATOM 336 CB MET A 22 -0.109 2.868 6.183 1.00 0.00 C ATOM 337 CG MET A 22 -1.625 2.671 6.000 1.00 0.00 C ATOM 338 SD MET A 22 -2.438 1.558 7.179 1.00 0.00 S ATOM 339 CE MET A 22 -2.372 2.547 8.689 1.00 0.00 C ATOM 0 H MET A 22 0.117 2.189 3.747 1.00 0.00 H new ATOM 0 HA MET A 22 -0.068 4.688 5.056 1.00 0.00 H new ATOM 0 HB2 MET A 22 0.384 1.896 6.173 1.00 0.00 H new ATOM 0 HB3 MET A 22 0.081 3.312 7.160 1.00 0.00 H new ATOM 0 HG2 MET A 22 -2.107 3.647 6.062 1.00 0.00 H new ATOM 0 HG3 MET A 22 -1.802 2.292 4.994 1.00 0.00 H new ATOM 0 HE1 MET A 22 -2.787 1.974 9.518 1.00 0.00 H new ATOM 0 HE2 MET A 22 -1.336 2.806 8.909 1.00 0.00 H new ATOM 0 HE3 MET A 22 -2.953 3.459 8.552 1.00 0.00 H new ATOM 349 N LYS A 23 2.964 3.798 4.644 1.00 0.00 N ATOM 350 CA LYS A 23 4.380 4.032 4.954 1.00 0.00 C ATOM 351 C LYS A 23 5.204 4.717 3.852 1.00 0.00 C ATOM 352 O LYS A 23 5.902 5.691 4.127 1.00 0.00 O ATOM 353 CB LYS A 23 5.015 2.681 5.336 1.00 0.00 C ATOM 354 CG LYS A 23 6.438 2.828 5.903 1.00 0.00 C ATOM 355 CD LYS A 23 7.069 1.447 6.135 1.00 0.00 C ATOM 356 CE LYS A 23 8.554 1.573 6.510 1.00 0.00 C ATOM 357 NZ LYS A 23 9.256 0.278 6.395 1.00 0.00 N ATOM 0 H LYS A 23 2.818 3.311 3.760 1.00 0.00 H new ATOM 0 HA LYS A 23 4.400 4.746 5.777 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.385 2.185 6.074 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.044 2.037 4.457 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.053 3.404 5.212 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.407 3.383 6.841 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.533 0.928 6.929 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.968 0.842 5.234 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.033 2.306 5.861 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.642 1.946 7.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 10.094 0.282 7.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.617 -0.490 6.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.551 0.130 5.409 1.00 0.00 H new ATOM 371 N TYR A 24 5.200 4.182 2.629 1.00 0.00 N ATOM 372 CA TYR A 24 5.956 4.725 1.495 1.00 0.00 C ATOM 373 C TYR A 24 5.194 5.825 0.726 1.00 0.00 C ATOM 374 O TYR A 24 5.758 6.410 -0.197 1.00 0.00 O ATOM 375 CB TYR A 24 6.412 3.571 0.586 1.00 0.00 C ATOM 376 CG TYR A 24 7.364 2.600 1.271 1.00 0.00 C ATOM 377 CD1 TYR A 24 8.736 2.915 1.391 1.00 0.00 C ATOM 378 CD2 TYR A 24 6.856 1.451 1.917 1.00 0.00 C ATOM 379 CE1 TYR A 24 9.590 2.092 2.158 1.00 0.00 C ATOM 380 CE2 TYR A 24 7.715 0.612 2.657 1.00 0.00 C ATOM 381 CZ TYR A 24 9.072 0.956 2.812 1.00 0.00 C ATOM 382 OH TYR A 24 9.875 0.199 3.616 1.00 0.00 O ATOM 0 H TYR A 24 4.664 3.347 2.394 1.00 0.00 H new ATOM 0 HA TYR A 24 6.839 5.230 1.887 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.535 3.024 0.239 1.00 0.00 H new ATOM 0 HB3 TYR A 24 6.900 3.985 -0.296 1.00 0.00 H new ATOM 0 HD1 TYR A 24 9.133 3.788 0.895 1.00 0.00 H new ATOM 0 HD2 TYR A 24 5.805 1.214 1.844 1.00 0.00 H new ATOM 0 HE1 TYR A 24 10.639 2.333 2.243 1.00 0.00 H new ATOM 0 HE2 TYR A 24 7.333 -0.293 3.104 1.00 0.00 H new ATOM 0 HH TYR A 24 10.694 0.697 3.823 1.00 0.00 H new ATOM 392 N VAL A 25 3.946 6.134 1.118 1.00 0.00 N ATOM 393 CA VAL A 25 3.133 7.221 0.552 1.00 0.00 C ATOM 394 C VAL A 25 2.770 8.269 1.621 1.00 0.00 C ATOM 395 O VAL A 25 2.809 9.463 1.330 1.00 0.00 O ATOM 396 CB VAL A 25 1.889 6.662 -0.178 1.00 0.00 C ATOM 397 CG1 VAL A 25 1.064 7.785 -0.832 1.00 0.00 C ATOM 398 CG2 VAL A 25 2.285 5.644 -1.262 1.00 0.00 C ATOM 0 H VAL A 25 3.464 5.621 1.856 1.00 0.00 H new ATOM 0 HA VAL A 25 3.733 7.739 -0.196 1.00 0.00 H new ATOM 0 HB VAL A 25 1.283 6.167 0.580 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.198 7.355 -1.335 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.728 8.483 -0.065 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.681 8.313 -1.559 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.388 5.271 -1.756 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.929 6.127 -1.997 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.819 4.812 -0.802 1.00 0.00 H new ATOM 408 N TRP A 26 2.442 7.856 2.857 1.00 0.00 N ATOM 409 CA TRP A 26 2.050 8.755 3.952 1.00 0.00 C ATOM 410 C TRP A 26 3.008 9.951 4.178 1.00 0.00 C ATOM 411 O TRP A 26 2.573 11.089 4.027 1.00 0.00 O ATOM 412 CB TRP A 26 1.786 7.931 5.231 1.00 0.00 C ATOM 413 CG TRP A 26 0.380 7.437 5.440 1.00 0.00 C ATOM 414 CD1 TRP A 26 -0.566 7.271 4.483 1.00 0.00 C ATOM 415 CD2 TRP A 26 -0.262 7.056 6.695 1.00 0.00 C ATOM 416 NE1 TRP A 26 -1.744 6.831 5.050 1.00 0.00 N ATOM 417 CE2 TRP A 26 -1.616 6.683 6.414 1.00 0.00 C ATOM 418 CE3 TRP A 26 0.160 6.985 8.046 1.00 0.00 C ATOM 419 CZ2 TRP A 26 -2.506 6.269 7.424 1.00 0.00 C ATOM 420 CZ3 TRP A 26 -0.723 6.569 9.066 1.00 0.00 C ATOM 421 CH2 TRP A 26 -2.055 6.218 8.758 1.00 0.00 C ATOM 0 H TRP A 26 2.442 6.872 3.126 1.00 0.00 H new ATOM 0 HA TRP A 26 1.121 9.240 3.654 1.00 0.00 H new ATOM 0 HB2 TRP A 26 2.452 7.068 5.223 1.00 0.00 H new ATOM 0 HB3 TRP A 26 2.064 8.540 6.091 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -0.419 7.456 3.429 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -2.599 6.640 4.527 1.00 0.00 H new ATOM 0 HE3 TRP A 26 1.175 7.254 8.300 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -3.521 5.994 7.179 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -0.377 6.519 10.088 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -2.728 5.910 9.544 1.00 0.00 H new ATOM 432 N PRO A 27 4.293 9.749 4.528 1.00 0.00 N ATOM 433 CA PRO A 27 5.269 10.823 4.715 1.00 0.00 C ATOM 434 C PRO A 27 5.388 11.821 3.540 1.00 0.00 C ATOM 435 O PRO A 27 5.241 13.019 3.782 1.00 0.00 O ATOM 436 CB PRO A 27 6.596 10.158 5.114 1.00 0.00 C ATOM 437 CG PRO A 27 6.388 8.671 4.823 1.00 0.00 C ATOM 438 CD PRO A 27 4.876 8.472 4.886 1.00 0.00 C ATOM 0 HA PRO A 27 4.923 11.483 5.510 1.00 0.00 H new ATOM 0 HB2 PRO A 27 7.430 10.561 4.539 1.00 0.00 H new ATOM 0 HB3 PRO A 27 6.823 10.328 6.166 1.00 0.00 H new ATOM 0 HG2 PRO A 27 6.783 8.400 3.844 1.00 0.00 H new ATOM 0 HG3 PRO A 27 6.900 8.048 5.557 1.00 0.00 H new ATOM 0 HD2 PRO A 27 4.556 7.690 4.198 1.00 0.00 H new ATOM 0 HD3 PRO A 27 4.563 8.166 5.884 1.00 0.00 H new ATOM 446 N PRO A 28 5.642 11.411 2.277 1.00 0.00 N ATOM 447 CA PRO A 28 5.726 12.354 1.162 1.00 0.00 C ATOM 448 C PRO A 28 4.384 13.041 0.848 1.00 0.00 C ATOM 449 O PRO A 28 4.376 14.235 0.553 1.00 0.00 O ATOM 450 CB PRO A 28 6.296 11.564 -0.025 1.00 0.00 C ATOM 451 CG PRO A 28 5.887 10.125 0.285 1.00 0.00 C ATOM 452 CD PRO A 28 5.969 10.071 1.813 1.00 0.00 C ATOM 0 HA PRO A 28 6.379 13.189 1.413 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.880 11.906 -0.973 1.00 0.00 H new ATOM 0 HB3 PRO A 28 7.379 11.669 -0.096 1.00 0.00 H new ATOM 0 HG2 PRO A 28 4.882 9.904 -0.074 1.00 0.00 H new ATOM 0 HG3 PRO A 28 6.558 9.404 -0.182 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.271 9.337 2.216 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.966 9.777 2.141 1.00 0.00 H new ATOM 460 N LEU A 29 3.250 12.329 0.957 1.00 0.00 N ATOM 461 CA LEU A 29 1.904 12.921 0.912 1.00 0.00 C ATOM 462 C LEU A 29 1.765 14.047 1.951 1.00 0.00 C ATOM 463 O LEU A 29 1.360 15.165 1.626 1.00 0.00 O ATOM 464 CB LEU A 29 0.858 11.808 1.128 1.00 0.00 C ATOM 465 CG LEU A 29 -0.631 12.175 0.954 1.00 0.00 C ATOM 466 CD1 LEU A 29 -1.225 12.881 2.183 1.00 0.00 C ATOM 467 CD2 LEU A 29 -0.899 12.976 -0.328 1.00 0.00 C ATOM 0 H LEU A 29 3.243 11.316 1.080 1.00 0.00 H new ATOM 0 HA LEU A 29 1.735 13.374 -0.065 1.00 0.00 H new ATOM 0 HB2 LEU A 29 1.086 10.996 0.437 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.990 11.415 2.136 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.149 11.221 0.855 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.274 13.113 1.998 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.145 12.228 3.052 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.677 13.804 2.372 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.962 13.206 -0.398 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.328 13.904 -0.303 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.598 12.387 -1.194 1.00 0.00 H new ATOM 479 N MET A 30 2.141 13.749 3.201 1.00 0.00 N ATOM 480 CA MET A 30 2.131 14.688 4.323 1.00 0.00 C ATOM 481 C MET A 30 3.009 15.917 4.034 1.00 0.00 C ATOM 482 O MET A 30 2.559 17.048 4.194 1.00 0.00 O ATOM 483 CB MET A 30 2.567 13.958 5.605 1.00 0.00 C ATOM 484 CG MET A 30 2.344 14.801 6.872 1.00 0.00 C ATOM 485 SD MET A 30 2.887 14.042 8.430 1.00 0.00 S ATOM 486 CE MET A 30 1.831 12.576 8.484 1.00 0.00 C ATOM 0 H MET A 30 2.470 12.820 3.464 1.00 0.00 H new ATOM 0 HA MET A 30 1.117 15.061 4.466 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.013 13.024 5.693 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.622 13.696 5.528 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.866 15.750 6.751 1.00 0.00 H new ATOM 0 HG3 MET A 30 1.281 15.029 6.952 1.00 0.00 H new ATOM 0 HE1 MET A 30 1.903 12.112 9.468 1.00 0.00 H new ATOM 0 HE2 MET A 30 0.797 12.865 8.294 1.00 0.00 H new ATOM 0 HE3 MET A 30 2.155 11.866 7.723 1.00 0.00 H new ATOM 496 N ALA A 31 4.250 15.703 3.578 1.00 0.00 N ATOM 497 CA ALA A 31 5.176 16.763 3.182 1.00 0.00 C ATOM 498 C ALA A 31 4.615 17.647 2.052 1.00 0.00 C ATOM 499 O ALA A 31 4.733 18.870 2.110 1.00 0.00 O ATOM 500 CB ALA A 31 6.527 16.146 2.792 1.00 0.00 C ATOM 0 H ALA A 31 4.643 14.768 3.473 1.00 0.00 H new ATOM 0 HA ALA A 31 5.317 17.423 4.038 1.00 0.00 H new ATOM 0 HB1 ALA A 31 7.217 16.937 2.497 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.939 15.604 3.643 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.386 15.458 1.958 1.00 0.00 H new ATOM 506 N ALA A 32 3.990 17.032 1.036 1.00 0.00 N ATOM 507 CA ALA A 32 3.357 17.714 -0.092 1.00 0.00 C ATOM 508 C ALA A 32 2.192 18.628 0.341 1.00 0.00 C ATOM 509 O ALA A 32 2.155 19.793 -0.050 1.00 0.00 O ATOM 510 CB ALA A 32 2.905 16.680 -1.135 1.00 0.00 C ATOM 0 H ALA A 32 3.912 16.017 0.980 1.00 0.00 H new ATOM 0 HA ALA A 32 4.100 18.373 -0.542 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.434 17.192 -1.974 1.00 0.00 H new ATOM 0 HB2 ALA A 32 3.770 16.120 -1.491 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.190 15.994 -0.681 1.00 0.00 H new ATOM 516 N ILE A 33 1.239 18.105 1.130 1.00 0.00 N ATOM 517 CA ILE A 33 0.050 18.847 1.573 1.00 0.00 C ATOM 518 C ILE A 33 0.378 19.822 2.722 1.00 0.00 C ATOM 519 O ILE A 33 0.062 21.008 2.631 1.00 0.00 O ATOM 520 CB ILE A 33 -1.099 17.869 1.932 1.00 0.00 C ATOM 521 CG1 ILE A 33 -1.502 17.054 0.681 1.00 0.00 C ATOM 522 CG2 ILE A 33 -2.318 18.628 2.492 1.00 0.00 C ATOM 523 CD1 ILE A 33 -2.679 16.097 0.912 1.00 0.00 C ATOM 0 H ILE A 33 1.274 17.148 1.480 1.00 0.00 H new ATOM 0 HA ILE A 33 -0.295 19.465 0.744 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.744 17.188 2.706 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.761 17.744 -0.122 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.641 16.479 0.342 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.108 17.918 2.735 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -2.027 19.170 3.392 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.682 19.334 1.745 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.900 15.563 -0.012 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -2.418 15.381 1.692 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.556 16.666 1.221 1.00 0.00 H new