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 Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-1.9!) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl -176:sc= 0 (180deg=-0.0161) USER MOD Single : A 23 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0297) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -170:sc=-0.00451 (180deg=-0.163) USER MOD ----------------------------------------------------------------- ATOM 66 N ALA A 5 -3.499 -20.934 0.957 1.00 0.00 N ATOM 67 CA ALA A 5 -2.339 -20.151 0.522 1.00 0.00 C ATOM 68 C ALA A 5 -2.678 -19.088 -0.539 1.00 0.00 C ATOM 69 O ALA A 5 -2.081 -18.011 -0.541 1.00 0.00 O ATOM 70 CB ALA A 5 -1.241 -21.100 0.026 1.00 0.00 C ATOM 0 HA ALA A 5 -1.982 -19.592 1.387 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.377 -20.519 -0.298 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.946 -21.769 0.834 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.618 -21.687 -0.811 1.00 0.00 H new ATOM 76 N THR A 6 -3.648 -19.366 -1.421 1.00 0.00 N ATOM 77 CA THR A 6 -4.119 -18.418 -2.438 1.00 0.00 C ATOM 78 C THR A 6 -4.963 -17.284 -1.826 1.00 0.00 C ATOM 79 O THR A 6 -4.846 -16.139 -2.255 1.00 0.00 O ATOM 80 CB THR A 6 -4.892 -19.149 -3.557 1.00 0.00 C ATOM 81 OG1 THR A 6 -4.119 -20.214 -4.077 1.00 0.00 O ATOM 82 CG2 THR A 6 -5.240 -18.220 -4.727 1.00 0.00 C ATOM 0 H THR A 6 -4.132 -20.264 -1.448 1.00 0.00 H new ATOM 0 HA THR A 6 -3.238 -17.954 -2.881 1.00 0.00 H new ATOM 0 HB THR A 6 -5.812 -19.515 -3.102 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.623 -20.669 -4.784 1.00 0.00 H new ATOM 0 HG21 THR A 6 -5.783 -18.781 -5.488 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.862 -17.400 -4.368 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.323 -17.818 -5.158 1.00 0.00 H new ATOM 90 N ILE A 7 -5.793 -17.577 -0.814 1.00 0.00 N ATOM 91 CA ILE A 7 -6.689 -16.601 -0.176 1.00 0.00 C ATOM 92 C ILE A 7 -5.876 -15.727 0.791 1.00 0.00 C ATOM 93 O ILE A 7 -5.955 -14.500 0.770 1.00 0.00 O ATOM 94 CB ILE A 7 -7.855 -17.328 0.531 1.00 0.00 C ATOM 95 CG1 ILE A 7 -8.638 -18.274 -0.408 1.00 0.00 C ATOM 96 CG2 ILE A 7 -8.810 -16.320 1.200 1.00 0.00 C ATOM 97 CD1 ILE A 7 -9.215 -17.595 -1.657 1.00 0.00 C ATOM 0 H ILE A 7 -5.862 -18.511 -0.410 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.132 -15.949 -0.929 1.00 0.00 H new ATOM 0 HB ILE A 7 -7.402 -17.953 1.300 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.978 -19.083 -0.722 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -9.454 -18.729 0.153 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -9.621 -16.858 1.690 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.263 -15.736 1.940 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.222 -15.652 0.444 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -9.748 -18.332 -2.258 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -9.904 -16.805 -1.357 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -8.404 -17.165 -2.245 1.00 0.00 H new ATOM 109 N LEU A 8 -5.036 -16.386 1.593 1.00 0.00 N ATOM 110 CA LEU A 8 -3.920 -15.818 2.334 1.00 0.00 C ATOM 111 C LEU A 8 -3.078 -14.869 1.460 1.00 0.00 C ATOM 112 O LEU A 8 -2.901 -13.707 1.811 1.00 0.00 O ATOM 113 CB LEU A 8 -3.091 -17.000 2.864 1.00 0.00 C ATOM 114 CG LEU A 8 -1.868 -16.601 3.713 1.00 0.00 C ATOM 115 CD1 LEU A 8 -2.268 -15.800 4.962 1.00 0.00 C ATOM 116 CD2 LEU A 8 -1.105 -17.867 4.132 1.00 0.00 C ATOM 0 H LEU A 8 -5.127 -17.390 1.748 1.00 0.00 H new ATOM 0 HA LEU A 8 -4.280 -15.205 3.160 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.738 -17.640 3.463 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.749 -17.595 2.017 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.232 -15.960 3.103 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.374 -15.541 5.530 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.783 -14.888 4.660 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.931 -16.402 5.584 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.239 -17.588 4.733 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.761 -18.510 4.718 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.772 -18.402 3.243 1.00 0.00 H new ATOM 128 N GLY A 9 -2.575 -15.342 0.310 1.00 0.00 N ATOM 129 CA GLY A 9 -1.756 -14.542 -0.599 1.00 0.00 C ATOM 130 C GLY A 9 -2.522 -13.393 -1.287 1.00 0.00 C ATOM 131 O GLY A 9 -1.953 -12.329 -1.523 1.00 0.00 O ATOM 0 H GLY A 9 -2.729 -16.297 -0.013 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.917 -14.124 -0.043 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.337 -15.195 -1.364 1.00 0.00 H new ATOM 135 N GLN A 10 -3.823 -13.559 -1.569 1.00 0.00 N ATOM 136 CA GLN A 10 -4.718 -12.459 -1.937 1.00 0.00 C ATOM 137 C GLN A 10 -4.789 -11.398 -0.818 1.00 0.00 C ATOM 138 O GLN A 10 -4.651 -10.202 -1.081 1.00 0.00 O ATOM 139 CB GLN A 10 -6.104 -13.028 -2.288 1.00 0.00 C ATOM 140 CG GLN A 10 -6.165 -13.565 -3.728 1.00 0.00 C ATOM 141 CD GLN A 10 -7.505 -14.237 -4.032 1.00 0.00 C ATOM 142 OE1 GLN A 10 -7.589 -15.450 -4.183 1.00 0.00 O ATOM 143 NE2 GLN A 10 -8.577 -13.455 -4.129 1.00 0.00 N ATOM 0 H GLN A 10 -4.284 -14.469 -1.547 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.323 -11.950 -2.816 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.352 -13.830 -1.592 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.857 -12.250 -2.160 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -6.003 -12.745 -4.428 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.357 -14.280 -3.883 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -8.486 -12.447 -4.000 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -9.489 -13.863 -4.332 1.00 0.00 H new ATOM 152 N ALA A 11 -4.955 -11.825 0.443 1.00 0.00 N ATOM 153 CA ALA A 11 -4.875 -10.941 1.606 1.00 0.00 C ATOM 154 C ALA A 11 -3.480 -10.306 1.786 1.00 0.00 C ATOM 155 O ALA A 11 -3.396 -9.161 2.217 1.00 0.00 O ATOM 156 CB ALA A 11 -5.345 -11.678 2.868 1.00 0.00 C ATOM 0 H ALA A 11 -5.149 -12.798 0.681 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.550 -10.104 1.427 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.280 -11.008 3.726 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.378 -12.001 2.737 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.711 -12.548 3.038 1.00 0.00 H new ATOM 162 N ILE A 12 -2.391 -10.997 1.412 1.00 0.00 N ATOM 163 CA ILE A 12 -1.038 -10.429 1.352 1.00 0.00 C ATOM 164 C ILE A 12 -0.979 -9.293 0.329 1.00 0.00 C ATOM 165 O ILE A 12 -0.528 -8.198 0.656 1.00 0.00 O ATOM 166 CB ILE A 12 0.012 -11.523 1.045 1.00 0.00 C ATOM 167 CG1 ILE A 12 0.237 -12.447 2.255 1.00 0.00 C ATOM 168 CG2 ILE A 12 1.353 -10.971 0.534 1.00 0.00 C ATOM 169 CD1 ILE A 12 1.090 -11.776 3.334 1.00 0.00 C ATOM 0 H ILE A 12 -2.428 -11.979 1.139 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.796 -10.013 2.330 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.413 -12.106 0.228 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.726 -12.732 2.678 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.724 -13.365 1.925 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.037 -11.798 0.341 1.00 0.00 H new ATOM 0 HG22 ILE A 12 1.189 -10.413 -0.388 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.785 -10.311 1.286 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.225 -12.462 4.170 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.063 -11.515 2.918 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.590 -10.872 3.683 1.00 0.00 H new ATOM 181 N ALA A 13 -1.453 -9.541 -0.900 1.00 0.00 N ATOM 182 CA ALA A 13 -1.550 -8.537 -1.954 1.00 0.00 C ATOM 183 C ALA A 13 -2.299 -7.286 -1.459 1.00 0.00 C ATOM 184 O ALA A 13 -1.816 -6.169 -1.639 1.00 0.00 O ATOM 185 CB ALA A 13 -2.208 -9.164 -3.189 1.00 0.00 C ATOM 0 H ALA A 13 -1.784 -10.462 -1.188 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.551 -8.202 -2.235 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.283 -8.418 -3.980 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.604 -10.002 -3.537 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.205 -9.519 -2.929 1.00 0.00 H new ATOM 191 N PHE A 14 -3.438 -7.481 -0.777 1.00 0.00 N ATOM 192 CA PHE A 14 -4.204 -6.400 -0.151 1.00 0.00 C ATOM 193 C PHE A 14 -3.407 -5.659 0.945 1.00 0.00 C ATOM 194 O PHE A 14 -3.212 -4.448 0.858 1.00 0.00 O ATOM 195 CB PHE A 14 -5.537 -6.956 0.380 1.00 0.00 C ATOM 196 CG PHE A 14 -6.444 -5.907 1.003 1.00 0.00 C ATOM 197 CD1 PHE A 14 -7.113 -4.975 0.179 1.00 0.00 C ATOM 198 CD2 PHE A 14 -6.576 -5.819 2.409 1.00 0.00 C ATOM 199 CE1 PHE A 14 -7.926 -3.974 0.754 1.00 0.00 C ATOM 200 CE2 PHE A 14 -7.392 -4.822 2.983 1.00 0.00 C ATOM 201 CZ PHE A 14 -8.071 -3.902 2.156 1.00 0.00 C ATOM 0 H PHE A 14 -3.854 -8.403 -0.645 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.413 -5.649 -0.912 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -6.069 -7.440 -0.440 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -5.327 -7.726 1.122 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -7.002 -5.028 -0.894 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.051 -6.517 3.044 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.437 -3.264 0.121 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.497 -4.763 4.056 1.00 0.00 H new ATOM 0 HZ PHE A 14 -8.701 -3.143 2.596 1.00 0.00 H new ATOM 211 N VAL A 15 -2.946 -6.373 1.983 1.00 0.00 N ATOM 212 CA VAL A 15 -2.291 -5.798 3.162 1.00 0.00 C ATOM 213 C VAL A 15 -0.971 -5.106 2.790 1.00 0.00 C ATOM 214 O VAL A 15 -0.768 -3.952 3.165 1.00 0.00 O ATOM 215 CB VAL A 15 -2.114 -6.868 4.264 1.00 0.00 C ATOM 216 CG1 VAL A 15 -1.236 -6.370 5.426 1.00 0.00 C ATOM 217 CG2 VAL A 15 -3.480 -7.279 4.844 1.00 0.00 C ATOM 0 H VAL A 15 -3.021 -7.389 2.024 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.937 -5.021 3.571 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.625 -7.718 3.788 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.142 -7.157 6.174 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -0.248 -6.108 5.049 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.696 -5.492 5.879 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.335 -8.033 5.618 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.970 -6.406 5.275 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.104 -7.690 4.050 1.00 0.00 H new ATOM 227 N LEU A 16 -0.088 -5.778 2.037 1.00 0.00 N ATOM 228 CA LEU A 16 1.131 -5.157 1.505 1.00 0.00 C ATOM 229 C LEU A 16 0.844 -3.826 0.775 1.00 0.00 C ATOM 230 O LEU A 16 1.516 -2.833 1.046 1.00 0.00 O ATOM 231 CB LEU A 16 1.928 -6.121 0.612 1.00 0.00 C ATOM 232 CG LEU A 16 2.587 -7.293 1.371 1.00 0.00 C ATOM 233 CD1 LEU A 16 3.300 -8.186 0.342 1.00 0.00 C ATOM 234 CD2 LEU A 16 3.621 -6.832 2.414 1.00 0.00 C ATOM 0 H LEU A 16 -0.198 -6.759 1.782 1.00 0.00 H new ATOM 0 HA LEU A 16 1.753 -4.921 2.369 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.262 -6.526 -0.150 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.703 -5.559 0.092 1.00 0.00 H new ATOM 0 HG LEU A 16 1.800 -7.824 1.907 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.775 -9.023 0.854 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.573 -8.565 -0.377 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.058 -7.604 -0.182 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.048 -7.702 2.913 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.414 -6.273 1.918 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.134 -6.194 3.151 1.00 0.00 H new ATOM 246 N PHE A 17 -0.171 -3.782 -0.107 1.00 0.00 N ATOM 247 CA PHE A 17 -0.619 -2.552 -0.777 1.00 0.00 C ATOM 248 C PHE A 17 -1.004 -1.461 0.229 1.00 0.00 C ATOM 249 O PHE A 17 -0.448 -0.365 0.231 1.00 0.00 O ATOM 250 CB PHE A 17 -1.829 -2.842 -1.681 1.00 0.00 C ATOM 251 CG PHE A 17 -2.099 -1.758 -2.710 1.00 0.00 C ATOM 252 CD1 PHE A 17 -1.416 -1.773 -3.949 1.00 0.00 C ATOM 253 CD2 PHE A 17 -2.955 -0.679 -2.396 1.00 0.00 C ATOM 254 CE1 PHE A 17 -1.605 -0.724 -4.874 1.00 0.00 C ATOM 255 CE2 PHE A 17 -3.141 0.372 -3.321 1.00 0.00 C ATOM 256 CZ PHE A 17 -2.467 0.349 -4.560 1.00 0.00 C ATOM 0 H PHE A 17 -0.707 -4.607 -0.376 1.00 0.00 H new ATOM 0 HA PHE A 17 0.219 -2.194 -1.376 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.666 -3.788 -2.198 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.715 -2.967 -1.058 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.749 -2.588 -4.187 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.469 -0.658 -1.446 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.090 -0.742 -5.823 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.799 1.193 -3.080 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.610 1.152 -5.268 1.00 0.00 H new ATOM 266 N VAL A 18 -1.984 -1.789 1.075 1.00 0.00 N ATOM 267 CA VAL A 18 -2.528 -0.903 2.111 1.00 0.00 C ATOM 268 C VAL A 18 -1.429 -0.309 3.015 1.00 0.00 C ATOM 269 O VAL A 18 -1.428 0.893 3.269 1.00 0.00 O ATOM 270 CB VAL A 18 -3.631 -1.631 2.916 1.00 0.00 C ATOM 271 CG1 VAL A 18 -4.067 -0.847 4.167 1.00 0.00 C ATOM 272 CG2 VAL A 18 -4.876 -1.859 2.040 1.00 0.00 C ATOM 0 H VAL A 18 -2.435 -2.704 1.059 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.988 -0.049 1.614 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.198 -2.580 3.232 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.842 -1.404 4.693 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.210 -0.707 4.826 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.458 0.126 3.869 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.641 -2.372 2.622 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.262 -0.898 1.699 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.607 -2.468 1.177 1.00 0.00 H new ATOM 282 N LEU A 19 -0.485 -1.125 3.501 1.00 0.00 N ATOM 283 CA LEU A 19 0.608 -0.646 4.349 1.00 0.00 C ATOM 284 C LEU A 19 1.716 0.084 3.572 1.00 0.00 C ATOM 285 O LEU A 19 2.288 1.044 4.087 1.00 0.00 O ATOM 286 CB LEU A 19 1.220 -1.777 5.162 1.00 0.00 C ATOM 287 CG LEU A 19 0.277 -2.531 6.099 1.00 0.00 C ATOM 288 CD1 LEU A 19 1.015 -3.702 6.766 1.00 0.00 C ATOM 289 CD2 LEU A 19 -0.371 -1.632 7.164 1.00 0.00 C ATOM 0 H LEU A 19 -0.459 -2.128 3.318 1.00 0.00 H new ATOM 0 HA LEU A 19 0.149 0.080 5.020 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.660 -2.495 4.470 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.036 -1.367 5.757 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.536 -2.911 5.481 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.332 -4.231 7.431 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.379 -4.387 6.000 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.859 -3.320 7.341 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.028 -2.231 7.795 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.406 -1.177 7.778 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.952 -0.850 6.675 1.00 0.00 H new ATOM 301 N PHE A 20 2.014 -0.333 2.332 1.00 0.00 N ATOM 302 CA PHE A 20 2.831 0.457 1.408 1.00 0.00 C ATOM 303 C PHE A 20 2.236 1.869 1.257 1.00 0.00 C ATOM 304 O PHE A 20 2.956 2.854 1.390 1.00 0.00 O ATOM 305 CB PHE A 20 2.973 -0.276 0.064 1.00 0.00 C ATOM 306 CG PHE A 20 3.787 0.461 -0.988 1.00 0.00 C ATOM 307 CD1 PHE A 20 3.158 1.393 -1.846 1.00 0.00 C ATOM 308 CD2 PHE A 20 5.167 0.195 -1.137 1.00 0.00 C ATOM 309 CE1 PHE A 20 3.902 2.044 -2.853 1.00 0.00 C ATOM 310 CE2 PHE A 20 5.906 0.831 -2.159 1.00 0.00 C ATOM 311 CZ PHE A 20 5.272 1.753 -3.019 1.00 0.00 C ATOM 0 H PHE A 20 1.696 -1.222 1.947 1.00 0.00 H new ATOM 0 HA PHE A 20 3.837 0.574 1.811 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.434 -1.247 0.244 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.977 -0.466 -0.336 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.106 1.607 -1.730 1.00 0.00 H new ATOM 0 HD2 PHE A 20 5.658 -0.496 -0.468 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.422 2.766 -3.497 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.956 0.612 -2.282 1.00 0.00 H new ATOM 0 HZ PHE A 20 5.836 2.235 -3.804 1.00 0.00 H new ATOM 321 N CYS A 21 0.910 1.987 1.088 1.00 0.00 N ATOM 322 CA CYS A 21 0.226 3.270 1.226 1.00 0.00 C ATOM 323 C CYS A 21 0.429 3.875 2.633 1.00 0.00 C ATOM 324 O CYS A 21 0.698 5.072 2.736 1.00 0.00 O ATOM 325 CB CYS A 21 -1.256 3.154 0.831 1.00 0.00 C ATOM 326 SG CYS A 21 -2.003 4.802 0.705 1.00 0.00 S ATOM 0 H CYS A 21 0.296 1.207 0.856 1.00 0.00 H new ATOM 0 HA CYS A 21 0.680 3.972 0.527 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.346 2.632 -0.122 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.792 2.560 1.571 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.254 4.687 0.369 1.00 0.00 H new ATOM 332 N MET A 22 0.340 3.077 3.716 1.00 0.00 N ATOM 333 CA MET A 22 0.444 3.590 5.084 1.00 0.00 C ATOM 334 C MET A 22 1.830 4.172 5.432 1.00 0.00 C ATOM 335 O MET A 22 1.929 4.933 6.394 1.00 0.00 O ATOM 336 CB MET A 22 0.005 2.509 6.090 1.00 0.00 C ATOM 337 CG MET A 22 -0.362 3.079 7.469 1.00 0.00 C ATOM 338 SD MET A 22 -1.013 1.886 8.671 1.00 0.00 S ATOM 339 CE MET A 22 -2.667 1.602 7.995 1.00 0.00 C ATOM 0 H MET A 22 0.195 2.069 3.661 1.00 0.00 H new ATOM 0 HA MET A 22 -0.237 4.438 5.154 1.00 0.00 H new ATOM 0 HB2 MET A 22 -0.853 1.973 5.686 1.00 0.00 H new ATOM 0 HB3 MET A 22 0.809 1.782 6.207 1.00 0.00 H new ATOM 0 HG2 MET A 22 0.525 3.547 7.895 1.00 0.00 H new ATOM 0 HG3 MET A 22 -1.103 3.867 7.330 1.00 0.00 H new ATOM 0 HE1 MET A 22 -3.224 0.943 8.661 1.00 0.00 H new ATOM 0 HE2 MET A 22 -3.191 2.553 7.904 1.00 0.00 H new ATOM 0 HE3 MET A 22 -2.584 1.138 7.012 1.00 0.00 H new ATOM 349 N LYS A 23 2.890 3.816 4.684 1.00 0.00 N ATOM 350 CA LYS A 23 4.277 4.185 4.996 1.00 0.00 C ATOM 351 C LYS A 23 5.092 4.739 3.820 1.00 0.00 C ATOM 352 O LYS A 23 5.820 5.718 3.983 1.00 0.00 O ATOM 353 CB LYS A 23 5.005 2.970 5.623 1.00 0.00 C ATOM 354 CG LYS A 23 5.652 3.288 6.981 1.00 0.00 C ATOM 355 CD LYS A 23 4.598 3.515 8.081 1.00 0.00 C ATOM 356 CE LYS A 23 5.223 3.799 9.455 1.00 0.00 C ATOM 357 NZ LYS A 23 5.945 2.628 9.994 1.00 0.00 N ATOM 0 H LYS A 23 2.803 3.257 3.835 1.00 0.00 H new ATOM 0 HA LYS A 23 4.207 5.013 5.701 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.294 2.153 5.749 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.774 2.620 4.934 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.309 2.468 7.271 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.275 4.177 6.887 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.959 4.351 7.798 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.959 2.635 8.153 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.911 4.641 9.372 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.440 4.094 10.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.262 2.832 10.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.311 1.803 10.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.770 2.423 9.395 1.00 0.00 H new ATOM 371 N TYR A 24 5.025 4.102 2.649 1.00 0.00 N ATOM 372 CA TYR A 24 5.734 4.549 1.451 1.00 0.00 C ATOM 373 C TYR A 24 5.124 5.840 0.864 1.00 0.00 C ATOM 374 O TYR A 24 5.829 6.608 0.211 1.00 0.00 O ATOM 375 CB TYR A 24 5.774 3.407 0.419 1.00 0.00 C ATOM 376 CG TYR A 24 6.971 3.472 -0.510 1.00 0.00 C ATOM 377 CD1 TYR A 24 6.926 4.263 -1.679 1.00 0.00 C ATOM 378 CD2 TYR A 24 8.158 2.784 -0.173 1.00 0.00 C ATOM 379 CE1 TYR A 24 8.058 4.352 -2.515 1.00 0.00 C ATOM 380 CE2 TYR A 24 9.289 2.872 -1.010 1.00 0.00 C ATOM 381 CZ TYR A 24 9.239 3.654 -2.181 1.00 0.00 C ATOM 382 OH TYR A 24 10.333 3.737 -2.989 1.00 0.00 O ATOM 0 H TYR A 24 4.473 3.256 2.506 1.00 0.00 H new ATOM 0 HA TYR A 24 6.757 4.802 1.728 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.784 2.453 0.945 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.861 3.433 -0.176 1.00 0.00 H new ATOM 0 HD1 TYR A 24 6.024 4.800 -1.933 1.00 0.00 H new ATOM 0 HD2 TYR A 24 8.199 2.189 0.728 1.00 0.00 H new ATOM 0 HE1 TYR A 24 8.022 4.954 -3.411 1.00 0.00 H new ATOM 0 HE2 TYR A 24 10.193 2.340 -0.754 1.00 0.00 H new ATOM 0 HH TYR A 24 11.059 3.198 -2.613 1.00 0.00 H new ATOM 392 N VAL A 25 3.820 6.074 1.095 1.00 0.00 N ATOM 393 CA VAL A 25 3.046 7.183 0.525 1.00 0.00 C ATOM 394 C VAL A 25 2.701 8.240 1.590 1.00 0.00 C ATOM 395 O VAL A 25 2.894 9.429 1.346 1.00 0.00 O ATOM 396 CB VAL A 25 1.787 6.655 -0.200 1.00 0.00 C ATOM 397 CG1 VAL A 25 0.992 7.796 -0.856 1.00 0.00 C ATOM 398 CG2 VAL A 25 2.154 5.620 -1.280 1.00 0.00 C ATOM 0 H VAL A 25 3.261 5.476 1.703 1.00 0.00 H new ATOM 0 HA VAL A 25 3.668 7.682 -0.218 1.00 0.00 H new ATOM 0 HB VAL A 25 1.168 6.180 0.561 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.114 7.387 -1.356 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.676 8.506 -0.091 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.621 8.305 -1.586 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.246 5.269 -1.771 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.810 6.081 -2.018 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.666 4.776 -0.817 1.00 0.00 H new ATOM 408 N TRP A 26 2.187 7.829 2.762 1.00 0.00 N ATOM 409 CA TRP A 26 1.723 8.728 3.827 1.00 0.00 C ATOM 410 C TRP A 26 2.696 9.886 4.165 1.00 0.00 C ATOM 411 O TRP A 26 2.319 11.041 3.978 1.00 0.00 O ATOM 412 CB TRP A 26 1.312 7.908 5.066 1.00 0.00 C ATOM 413 CG TRP A 26 -0.088 7.356 5.106 1.00 0.00 C ATOM 414 CD1 TRP A 26 -0.916 7.179 4.049 1.00 0.00 C ATOM 415 CD2 TRP A 26 -0.849 6.925 6.276 1.00 0.00 C ATOM 416 NE1 TRP A 26 -2.123 6.662 4.470 1.00 0.00 N ATOM 417 CE2 TRP A 26 -2.141 6.491 5.838 1.00 0.00 C ATOM 418 CE3 TRP A 26 -0.581 6.855 7.666 1.00 0.00 C ATOM 419 CZ2 TRP A 26 -3.118 6.016 6.734 1.00 0.00 C ATOM 420 CZ3 TRP A 26 -1.557 6.388 8.575 1.00 0.00 C ATOM 421 CH2 TRP A 26 -2.823 5.971 8.112 1.00 0.00 C ATOM 0 H TRP A 26 2.081 6.842 2.998 1.00 0.00 H new ATOM 0 HA TRP A 26 0.843 9.243 3.441 1.00 0.00 H new ATOM 0 HB2 TRP A 26 2.005 7.072 5.160 1.00 0.00 H new ATOM 0 HB3 TRP A 26 1.450 8.537 5.945 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -0.667 7.410 3.024 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -2.901 6.436 3.850 1.00 0.00 H new ATOM 0 HE3 TRP A 26 0.385 7.164 8.037 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -4.081 5.690 6.370 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -1.333 6.350 9.631 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -3.565 5.618 8.812 1.00 0.00 H new ATOM 432 N PRO A 27 3.926 9.636 4.654 1.00 0.00 N ATOM 433 CA PRO A 27 4.899 10.683 4.975 1.00 0.00 C ATOM 434 C PRO A 27 5.199 11.681 3.831 1.00 0.00 C ATOM 435 O PRO A 27 5.047 12.881 4.057 1.00 0.00 O ATOM 436 CB PRO A 27 6.140 9.984 5.547 1.00 0.00 C ATOM 437 CG PRO A 27 5.939 8.505 5.214 1.00 0.00 C ATOM 438 CD PRO A 27 4.429 8.340 5.070 1.00 0.00 C ATOM 0 HA PRO A 27 4.469 11.352 5.721 1.00 0.00 H new ATOM 0 HB2 PRO A 27 7.055 10.371 5.098 1.00 0.00 H new ATOM 0 HB3 PRO A 27 6.222 10.140 6.623 1.00 0.00 H new ATOM 0 HG2 PRO A 27 6.456 8.233 4.294 1.00 0.00 H new ATOM 0 HG3 PRO A 27 6.334 7.865 6.003 1.00 0.00 H new ATOM 0 HD2 PRO A 27 4.188 7.573 4.334 1.00 0.00 H new ATOM 0 HD3 PRO A 27 3.978 8.030 6.013 1.00 0.00 H new ATOM 446 N PRO A 28 5.609 11.266 2.613 1.00 0.00 N ATOM 447 CA PRO A 28 5.861 12.211 1.522 1.00 0.00 C ATOM 448 C PRO A 28 4.590 12.937 1.045 1.00 0.00 C ATOM 449 O PRO A 28 4.655 14.129 0.749 1.00 0.00 O ATOM 450 CB PRO A 28 6.558 11.410 0.413 1.00 0.00 C ATOM 451 CG PRO A 28 6.084 9.980 0.662 1.00 0.00 C ATOM 452 CD PRO A 28 5.964 9.921 2.187 1.00 0.00 C ATOM 0 HA PRO A 28 6.499 13.027 1.860 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.272 11.762 -0.578 1.00 0.00 H new ATOM 0 HB3 PRO A 28 7.643 11.491 0.479 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.130 9.780 0.174 1.00 0.00 H new ATOM 0 HG3 PRO A 28 6.796 9.247 0.284 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.203 9.202 2.491 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.903 9.603 2.640 1.00 0.00 H new ATOM 460 N LEU A 29 3.429 12.260 1.015 1.00 0.00 N ATOM 461 CA LEU A 29 2.120 12.895 0.808 1.00 0.00 C ATOM 462 C LEU A 29 1.901 14.026 1.828 1.00 0.00 C ATOM 463 O LEU A 29 1.600 15.159 1.457 1.00 0.00 O ATOM 464 CB LEU A 29 1.010 11.826 0.889 1.00 0.00 C ATOM 465 CG LEU A 29 -0.421 12.249 0.491 1.00 0.00 C ATOM 466 CD1 LEU A 29 -1.138 13.083 1.565 1.00 0.00 C ATOM 467 CD2 LEU A 29 -0.473 12.954 -0.872 1.00 0.00 C ATOM 0 H LEU A 29 3.375 11.249 1.135 1.00 0.00 H new ATOM 0 HA LEU A 29 2.086 13.346 -0.184 1.00 0.00 H new ATOM 0 HB2 LEU A 29 1.302 10.990 0.254 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.977 11.452 1.912 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.970 11.312 0.403 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.137 13.344 1.216 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.215 12.503 2.485 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.571 13.994 1.757 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.503 13.229 -1.100 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.144 13.852 -0.841 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.097 12.282 -1.644 1.00 0.00 H new ATOM 479 N MET A 30 2.094 13.715 3.117 1.00 0.00 N ATOM 480 CA MET A 30 1.974 14.659 4.228 1.00 0.00 C ATOM 481 C MET A 30 2.917 15.861 4.050 1.00 0.00 C ATOM 482 O MET A 30 2.486 17.004 4.168 1.00 0.00 O ATOM 483 CB MET A 30 2.227 13.923 5.555 1.00 0.00 C ATOM 484 CG MET A 30 1.873 14.778 6.783 1.00 0.00 C ATOM 485 SD MET A 30 2.189 14.009 8.399 1.00 0.00 S ATOM 486 CE MET A 30 1.063 12.596 8.330 1.00 0.00 C ATOM 0 H MET A 30 2.344 12.774 3.420 1.00 0.00 H new ATOM 0 HA MET A 30 0.961 15.062 4.243 1.00 0.00 H new ATOM 0 HB2 MET A 30 1.640 13.005 5.575 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.276 13.631 5.610 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.437 15.709 6.728 1.00 0.00 H new ATOM 0 HG3 MET A 30 0.817 15.041 6.727 1.00 0.00 H new ATOM 0 HE1 MET A 30 1.007 12.127 9.312 1.00 0.00 H new ATOM 0 HE2 MET A 30 0.071 12.936 8.033 1.00 0.00 H new ATOM 0 HE3 MET A 30 1.431 11.872 7.603 1.00 0.00 H new ATOM 496 N ALA A 31 4.193 15.612 3.734 1.00 0.00 N ATOM 497 CA ALA A 31 5.186 16.651 3.458 1.00 0.00 C ATOM 498 C ALA A 31 4.783 17.553 2.274 1.00 0.00 C ATOM 499 O ALA A 31 4.900 18.774 2.363 1.00 0.00 O ATOM 500 CB ALA A 31 6.559 16.004 3.231 1.00 0.00 C ATOM 0 H ALA A 31 4.569 14.666 3.662 1.00 0.00 H new ATOM 0 HA ALA A 31 5.240 17.305 4.328 1.00 0.00 H new ATOM 0 HB1 ALA A 31 7.297 16.779 3.026 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.852 15.451 4.123 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.504 15.322 2.383 1.00 0.00 H new ATOM 506 N ALA A 32 4.295 16.954 1.177 1.00 0.00 N ATOM 507 CA ALA A 32 3.821 17.653 -0.016 1.00 0.00 C ATOM 508 C ALA A 32 2.606 18.561 0.262 1.00 0.00 C ATOM 509 O ALA A 32 2.610 19.727 -0.128 1.00 0.00 O ATOM 510 CB ALA A 32 3.517 16.630 -1.122 1.00 0.00 C ATOM 0 H ALA A 32 4.219 15.940 1.098 1.00 0.00 H new ATOM 0 HA ALA A 32 4.616 18.320 -0.349 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.163 17.151 -2.012 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.423 16.074 -1.363 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.748 15.939 -0.777 1.00 0.00 H new ATOM 516 N ILE A 33 1.563 18.026 0.913 1.00 0.00 N ATOM 517 CA ILE A 33 0.304 18.731 1.187 1.00 0.00 C ATOM 518 C ILE A 33 0.433 19.711 2.371 1.00 0.00 C ATOM 519 O ILE A 33 0.063 20.878 2.245 1.00 0.00 O ATOM 520 CB ILE A 33 -0.838 17.707 1.398 1.00 0.00 C ATOM 521 CG1 ILE A 33 -1.065 16.798 0.167 1.00 0.00 C ATOM 522 CG2 ILE A 33 -2.158 18.393 1.798 1.00 0.00 C ATOM 523 CD1 ILE A 33 -1.519 17.522 -1.109 1.00 0.00 C ATOM 0 H ILE A 33 1.572 17.071 1.271 1.00 0.00 H new ATOM 0 HA ILE A 33 0.058 19.343 0.319 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.512 17.071 2.221 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -0.138 16.266 -0.047 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -1.812 16.046 0.424 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.933 17.639 1.936 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -2.015 18.942 2.729 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.461 19.085 1.012 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -1.650 16.797 -1.912 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -2.465 18.030 -0.922 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -0.765 18.254 -1.400 1.00 0.00 H new