USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 182 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 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 77:sc= 0.648 USER MOD Single : A 21 HIS : no HD1:sc= -0.173 X(o=-0.17,f=-0.025) USER MOD Single : A 23 GLN : amide:sc= 1.2 K(o=1.2,f=-0.018) USER MOD ----------------------------------------------------------------- ATOM 114 N LEU A 7 -15.433 0.078 -2.137 1.00 0.00 N ATOM 115 CA LEU A 7 -14.423 1.184 -2.104 1.00 0.00 C ATOM 116 C LEU A 7 -13.197 0.765 -1.277 1.00 0.00 C ATOM 117 O LEU A 7 -12.106 1.252 -1.511 1.00 0.00 O ATOM 118 CB LEU A 7 -15.136 2.385 -1.464 1.00 0.00 C ATOM 119 CG LEU A 7 -15.412 3.455 -2.527 1.00 0.00 C ATOM 120 CD1 LEU A 7 -16.557 3.004 -3.440 1.00 0.00 C ATOM 121 CD2 LEU A 7 -15.803 4.767 -1.839 1.00 0.00 C ATOM 0 HA LEU A 7 -14.059 1.429 -3.102 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -16.072 2.063 -1.008 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.520 2.802 -0.667 1.00 0.00 H new ATOM 0 HG LEU A 7 -14.513 3.604 -3.125 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -16.746 3.770 -4.192 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -16.283 2.071 -3.933 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -17.457 2.849 -2.845 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -16.000 5.529 -2.593 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -16.700 4.610 -1.239 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -14.988 5.097 -1.194 1.00 0.00 H new ATOM 133 N ILE A 8 -13.363 -0.139 -0.326 1.00 0.00 N ATOM 134 CA ILE A 8 -12.200 -0.596 0.507 1.00 0.00 C ATOM 135 C ILE A 8 -11.152 -1.257 -0.399 1.00 0.00 C ATOM 136 O ILE A 8 -9.970 -1.124 -0.161 1.00 0.00 O ATOM 137 CB ILE A 8 -12.756 -1.602 1.530 1.00 0.00 C ATOM 138 CG1 ILE A 8 -13.746 -0.898 2.469 1.00 0.00 C ATOM 139 CG2 ILE A 8 -11.609 -2.184 2.367 1.00 0.00 C ATOM 140 CD1 ILE A 8 -14.613 -1.940 3.180 1.00 0.00 C ATOM 0 H ILE A 8 -14.255 -0.577 -0.095 1.00 0.00 H new ATOM 0 HA ILE A 8 -11.717 0.236 1.019 1.00 0.00 H new ATOM 0 HB ILE A 8 -13.263 -2.403 0.992 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -13.204 -0.300 3.202 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -14.376 -0.213 1.902 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -12.010 -2.895 3.089 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -10.902 -2.692 1.712 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -11.099 -1.379 2.896 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -15.314 -1.437 3.846 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -15.166 -2.519 2.440 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -13.977 -2.607 3.761 1.00 0.00 H new ATOM 152 N TRP A 9 -11.581 -1.952 -1.434 1.00 0.00 N ATOM 153 CA TRP A 9 -10.620 -2.620 -2.376 1.00 0.00 C ATOM 154 C TRP A 9 -9.659 -1.575 -2.958 1.00 0.00 C ATOM 155 O TRP A 9 -8.462 -1.790 -3.003 1.00 0.00 O ATOM 156 CB TRP A 9 -11.478 -3.226 -3.495 1.00 0.00 C ATOM 157 CG TRP A 9 -11.751 -4.670 -3.215 1.00 0.00 C ATOM 158 CD1 TRP A 9 -12.848 -5.144 -2.582 1.00 0.00 C ATOM 159 CD2 TRP A 9 -10.938 -5.831 -3.551 1.00 0.00 C ATOM 160 NE1 TRP A 9 -12.759 -6.522 -2.506 1.00 0.00 N ATOM 161 CE2 TRP A 9 -11.600 -6.993 -3.089 1.00 0.00 C ATOM 162 CE3 TRP A 9 -9.703 -5.987 -4.205 1.00 0.00 C ATOM 163 CZ2 TRP A 9 -11.055 -8.266 -3.270 1.00 0.00 C ATOM 164 CZ3 TRP A 9 -9.152 -7.264 -4.389 1.00 0.00 C ATOM 165 CH2 TRP A 9 -9.825 -8.401 -3.922 1.00 0.00 C ATOM 0 H TRP A 9 -12.565 -2.085 -1.666 1.00 0.00 H new ATOM 0 HA TRP A 9 -10.023 -3.382 -1.874 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -12.418 -2.680 -3.578 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -10.965 -3.125 -4.451 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -13.660 -4.545 -2.199 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -13.464 -7.118 -2.072 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -9.175 -5.118 -4.568 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -11.579 -9.139 -2.910 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -8.203 -7.371 -4.894 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -9.394 -9.381 -4.065 1.00 0.00 H new ATOM 176 N TRP A 10 -10.178 -0.447 -3.393 1.00 0.00 N ATOM 177 CA TRP A 10 -9.303 0.627 -3.969 1.00 0.00 C ATOM 178 C TRP A 10 -8.367 1.154 -2.875 1.00 0.00 C ATOM 179 O TRP A 10 -7.183 1.340 -3.096 1.00 0.00 O ATOM 180 CB TRP A 10 -10.255 1.728 -4.457 1.00 0.00 C ATOM 181 CG TRP A 10 -10.553 1.554 -5.917 1.00 0.00 C ATOM 182 CD1 TRP A 10 -10.713 2.571 -6.796 1.00 0.00 C ATOM 183 CD2 TRP A 10 -10.734 0.324 -6.686 1.00 0.00 C ATOM 184 NE1 TRP A 10 -10.978 2.048 -8.047 1.00 0.00 N ATOM 185 CE2 TRP A 10 -11.000 0.669 -8.033 1.00 0.00 C ATOM 186 CE3 TRP A 10 -10.692 -1.041 -6.352 1.00 0.00 C ATOM 187 CZ2 TRP A 10 -11.216 -0.307 -9.010 1.00 0.00 C ATOM 188 CZ3 TRP A 10 -10.909 -2.023 -7.328 1.00 0.00 C ATOM 189 CH2 TRP A 10 -11.170 -1.658 -8.655 1.00 0.00 C ATOM 0 H TRP A 10 -11.173 -0.225 -3.373 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.681 0.265 -4.787 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -11.182 1.696 -3.884 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.807 2.707 -4.285 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.645 3.622 -6.558 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -11.138 2.614 -8.881 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -10.490 -1.336 -5.333 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.417 -0.019 -10.031 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -10.875 -3.067 -7.055 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -11.335 -2.420 -9.403 1.00 0.00 H new ATOM 200 N LEU A 11 -8.897 1.382 -1.694 1.00 0.00 N ATOM 201 CA LEU A 11 -8.064 1.885 -0.555 1.00 0.00 C ATOM 202 C LEU A 11 -6.999 0.837 -0.200 1.00 0.00 C ATOM 203 O LEU A 11 -5.844 1.165 0.002 1.00 0.00 O ATOM 204 CB LEU A 11 -9.035 2.092 0.615 1.00 0.00 C ATOM 205 CG LEU A 11 -10.090 3.142 0.244 1.00 0.00 C ATOM 206 CD1 LEU A 11 -11.325 2.971 1.132 1.00 0.00 C ATOM 207 CD2 LEU A 11 -9.506 4.544 0.434 1.00 0.00 C ATOM 0 H LEU A 11 -9.882 1.239 -1.470 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.544 2.811 -0.800 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.521 1.149 0.866 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.487 2.413 1.501 1.00 0.00 H new ATOM 0 HG LEU A 11 -10.379 3.010 -0.799 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.072 3.719 0.865 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -11.742 1.974 0.987 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.042 3.098 2.177 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.256 5.289 0.170 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.212 4.678 1.475 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -8.633 4.665 -0.208 1.00 0.00 H new ATOM 219 N GLN A 12 -7.391 -0.419 -0.136 1.00 0.00 N ATOM 220 CA GLN A 12 -6.426 -1.519 0.192 1.00 0.00 C ATOM 221 C GLN A 12 -5.357 -1.621 -0.906 1.00 0.00 C ATOM 222 O GLN A 12 -4.197 -1.847 -0.613 1.00 0.00 O ATOM 223 CB GLN A 12 -7.257 -2.807 0.256 1.00 0.00 C ATOM 224 CG GLN A 12 -6.649 -3.768 1.282 1.00 0.00 C ATOM 225 CD GLN A 12 -7.263 -3.505 2.661 1.00 0.00 C ATOM 226 OE1 GLN A 12 -8.271 -4.087 3.010 1.00 0.00 O ATOM 227 NE2 GLN A 12 -6.700 -2.646 3.469 1.00 0.00 N ATOM 0 H GLN A 12 -8.349 -0.729 -0.299 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.909 -1.337 1.134 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.286 -2.573 0.529 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.287 -3.280 -0.725 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.833 -4.800 0.982 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.568 -3.636 1.323 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.854 -2.154 3.182 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -7.107 -2.467 4.387 1.00 0.00 H new ATOM 236 N TYR A 13 -5.738 -1.450 -2.156 1.00 0.00 N ATOM 237 CA TYR A 13 -4.746 -1.526 -3.281 1.00 0.00 C ATOM 238 C TYR A 13 -3.656 -0.462 -3.072 1.00 0.00 C ATOM 239 O TYR A 13 -2.481 -0.734 -3.239 1.00 0.00 O ATOM 240 CB TYR A 13 -5.537 -1.246 -4.569 1.00 0.00 C ATOM 241 CG TYR A 13 -5.675 -2.514 -5.382 1.00 0.00 C ATOM 242 CD1 TYR A 13 -4.567 -3.036 -6.060 1.00 0.00 C ATOM 243 CD2 TYR A 13 -6.912 -3.167 -5.460 1.00 0.00 C ATOM 244 CE1 TYR A 13 -4.695 -4.208 -6.815 1.00 0.00 C ATOM 245 CE2 TYR A 13 -7.040 -4.339 -6.215 1.00 0.00 C ATOM 246 CZ TYR A 13 -5.931 -4.860 -6.892 1.00 0.00 C ATOM 247 OH TYR A 13 -6.056 -6.015 -7.636 1.00 0.00 O ATOM 0 H TYR A 13 -6.698 -1.260 -2.444 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.256 -2.498 -3.331 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.524 -0.855 -4.321 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.030 -0.481 -5.157 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.613 -2.534 -6.001 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.768 -2.766 -4.937 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.840 -4.609 -7.338 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.994 -4.841 -6.275 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.979 -6.340 -7.583 1.00 0.00 H new ATOM 257 N PHE A 14 -4.048 0.739 -2.699 1.00 0.00 N ATOM 258 CA PHE A 14 -3.052 1.834 -2.461 1.00 0.00 C ATOM 259 C PHE A 14 -2.152 1.458 -1.273 1.00 0.00 C ATOM 260 O PHE A 14 -0.950 1.644 -1.327 1.00 0.00 O ATOM 261 CB PHE A 14 -3.881 3.086 -2.146 1.00 0.00 C ATOM 262 CG PHE A 14 -3.023 4.322 -2.298 1.00 0.00 C ATOM 263 CD1 PHE A 14 -2.262 4.783 -1.217 1.00 0.00 C ATOM 264 CD2 PHE A 14 -2.989 5.007 -3.519 1.00 0.00 C ATOM 265 CE1 PHE A 14 -1.467 5.928 -1.356 1.00 0.00 C ATOM 266 CE2 PHE A 14 -2.193 6.152 -3.658 1.00 0.00 C ATOM 267 CZ PHE A 14 -1.433 6.613 -2.576 1.00 0.00 C ATOM 0 H PHE A 14 -5.021 1.006 -2.549 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.403 2.001 -3.320 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.739 3.143 -2.816 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -4.273 3.027 -1.131 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -2.288 4.255 -0.275 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -3.576 4.653 -4.353 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.880 6.282 -0.521 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.166 6.679 -4.600 1.00 0.00 H new ATOM 0 HZ PHE A 14 -0.821 7.496 -2.683 1.00 0.00 H new ATOM 277 N ILE A 15 -2.728 0.928 -0.214 1.00 0.00 N ATOM 278 CA ILE A 15 -1.918 0.523 0.985 1.00 0.00 C ATOM 279 C ILE A 15 -0.918 -0.573 0.574 1.00 0.00 C ATOM 280 O ILE A 15 0.232 -0.543 0.973 1.00 0.00 O ATOM 281 CB ILE A 15 -2.932 0.000 2.019 1.00 0.00 C ATOM 282 CG1 ILE A 15 -3.771 1.168 2.556 1.00 0.00 C ATOM 283 CG2 ILE A 15 -2.203 -0.667 3.193 1.00 0.00 C ATOM 284 CD1 ILE A 15 -5.059 0.630 3.187 1.00 0.00 C ATOM 0 H ILE A 15 -3.730 0.758 -0.129 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.340 1.348 1.400 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.577 -0.731 1.532 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.199 1.730 3.295 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.011 1.858 1.747 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.934 -1.031 3.915 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.609 -1.503 2.825 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.548 0.059 3.674 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.653 1.461 3.567 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.633 0.088 2.436 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.809 -0.043 4.008 1.00 0.00 H new ATOM 296 N THR A 16 -1.354 -1.526 -0.226 1.00 0.00 N ATOM 297 CA THR A 16 -0.444 -2.629 -0.687 1.00 0.00 C ATOM 298 C THR A 16 0.750 -2.024 -1.444 1.00 0.00 C ATOM 299 O THR A 16 1.881 -2.439 -1.265 1.00 0.00 O ATOM 300 CB THR A 16 -1.300 -3.505 -1.619 1.00 0.00 C ATOM 301 OG1 THR A 16 -2.352 -4.101 -0.872 1.00 0.00 O ATOM 302 CG2 THR A 16 -0.448 -4.610 -2.252 1.00 0.00 C ATOM 0 H THR A 16 -2.309 -1.585 -0.581 1.00 0.00 H new ATOM 0 HA THR A 16 -0.041 -3.213 0.140 1.00 0.00 H new ATOM 0 HB THR A 16 -1.710 -2.876 -2.409 1.00 0.00 H new ATOM 0 HG1 THR A 16 -3.054 -3.437 -0.709 1.00 0.00 H new ATOM 0 HG21 THR A 16 -1.071 -5.219 -2.908 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.358 -4.161 -2.832 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.025 -5.238 -1.468 1.00 0.00 H new ATOM 310 N ARG A 17 0.493 -1.039 -2.279 1.00 0.00 N ATOM 311 CA ARG A 17 1.592 -0.377 -3.054 1.00 0.00 C ATOM 312 C ARG A 17 2.541 0.337 -2.081 1.00 0.00 C ATOM 313 O ARG A 17 3.746 0.203 -2.183 1.00 0.00 O ATOM 314 CB ARG A 17 0.894 0.626 -3.981 1.00 0.00 C ATOM 315 CG ARG A 17 1.847 1.064 -5.101 1.00 0.00 C ATOM 316 CD ARG A 17 1.399 0.452 -6.435 1.00 0.00 C ATOM 317 NE ARG A 17 2.327 -0.690 -6.688 1.00 0.00 N ATOM 318 CZ ARG A 17 2.528 -1.107 -7.912 1.00 0.00 C ATOM 319 NH1 ARG A 17 1.715 -1.986 -8.440 1.00 0.00 N ATOM 320 NH2 ARG A 17 3.540 -0.642 -8.601 1.00 0.00 N ATOM 0 H ARG A 17 -0.439 -0.665 -2.456 1.00 0.00 H new ATOM 0 HA ARG A 17 2.189 -1.087 -3.626 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.000 0.174 -4.410 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.569 1.495 -3.409 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.860 2.151 -5.175 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.864 0.749 -4.869 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.365 0.112 -6.382 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.452 1.185 -7.240 1.00 0.00 H new ATOM 0 HE ARG A 17 2.803 -1.144 -5.909 1.00 0.00 H new ATOM 0 HH11 ARG A 17 0.928 -2.343 -7.898 1.00 0.00 H new ATOM 0 HH12 ARG A 17 1.868 -2.314 -9.394 1.00 0.00 H new ATOM 0 HH21 ARG A 17 4.169 0.044 -8.183 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.699 -0.965 -9.555 1.00 0.00 H new ATOM 334 N ALA A 18 1.996 1.081 -1.141 1.00 0.00 N ATOM 335 CA ALA A 18 2.845 1.808 -0.140 1.00 0.00 C ATOM 336 C ALA A 18 3.748 0.816 0.612 1.00 0.00 C ATOM 337 O ALA A 18 4.914 1.087 0.836 1.00 0.00 O ATOM 338 CB ALA A 18 1.861 2.480 0.824 1.00 0.00 C ATOM 0 H ALA A 18 0.992 1.215 -1.025 1.00 0.00 H new ATOM 0 HA ALA A 18 3.500 2.538 -0.616 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.415 3.031 1.584 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.222 3.168 0.271 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.245 1.719 1.304 1.00 0.00 H new ATOM 344 N GLU A 19 3.214 -0.328 0.988 1.00 0.00 N ATOM 345 CA GLU A 19 4.030 -1.351 1.717 1.00 0.00 C ATOM 346 C GLU A 19 5.145 -1.877 0.801 1.00 0.00 C ATOM 347 O GLU A 19 6.265 -2.052 1.243 1.00 0.00 O ATOM 348 CB GLU A 19 3.057 -2.468 2.108 1.00 0.00 C ATOM 349 CG GLU A 19 3.687 -3.337 3.202 1.00 0.00 C ATOM 350 CD GLU A 19 3.722 -4.795 2.741 1.00 0.00 C ATOM 351 OE1 GLU A 19 4.639 -5.142 2.013 1.00 0.00 O ATOM 352 OE2 GLU A 19 2.832 -5.538 3.120 1.00 0.00 O ATOM 0 H GLU A 19 2.244 -0.595 0.819 1.00 0.00 H new ATOM 0 HA GLU A 19 4.515 -0.936 2.601 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.120 -2.040 2.464 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.818 -3.078 1.237 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.697 -2.990 3.420 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.114 -3.250 4.125 1.00 0.00 H new ATOM 359 N ALA A 20 4.853 -2.113 -0.465 1.00 0.00 N ATOM 360 CA ALA A 20 5.906 -2.611 -1.414 1.00 0.00 C ATOM 361 C ALA A 20 7.065 -1.601 -1.454 1.00 0.00 C ATOM 362 O ALA A 20 8.225 -1.975 -1.445 1.00 0.00 O ATOM 363 CB ALA A 20 5.222 -2.711 -2.780 1.00 0.00 C ATOM 0 H ALA A 20 3.930 -1.981 -0.879 1.00 0.00 H new ATOM 0 HA ALA A 20 6.317 -3.575 -1.115 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.938 -3.070 -3.520 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.385 -3.406 -2.718 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.856 -1.728 -3.076 1.00 0.00 H new ATOM 369 N HIS A 21 6.746 -0.323 -1.474 1.00 0.00 N ATOM 370 CA HIS A 21 7.803 0.739 -1.489 1.00 0.00 C ATOM 371 C HIS A 21 8.576 0.714 -0.155 1.00 0.00 C ATOM 372 O HIS A 21 9.730 1.096 -0.098 1.00 0.00 O ATOM 373 CB HIS A 21 7.057 2.072 -1.650 1.00 0.00 C ATOM 374 CG HIS A 21 6.582 2.238 -3.070 1.00 0.00 C ATOM 375 ND1 HIS A 21 7.458 2.353 -4.138 1.00 0.00 N ATOM 376 CD2 HIS A 21 5.323 2.311 -3.612 1.00 0.00 C ATOM 377 CE1 HIS A 21 6.721 2.488 -5.255 1.00 0.00 C ATOM 378 NE2 HIS A 21 5.412 2.468 -4.992 1.00 0.00 N ATOM 0 H HIS A 21 5.789 0.029 -1.481 1.00 0.00 H new ATOM 0 HA HIS A 21 8.523 0.590 -2.293 1.00 0.00 H new ATOM 0 HB2 HIS A 21 6.207 2.105 -0.969 1.00 0.00 H new ATOM 0 HB3 HIS A 21 7.714 2.899 -1.380 1.00 0.00 H new ATOM 0 HD2 HIS A 21 4.401 2.255 -3.052 1.00 0.00 H new ATOM 0 HE1 HIS A 21 7.138 2.599 -6.245 1.00 0.00 H new ATOM 0 HE2 HIS A 21 4.644 2.550 -5.658 1.00 0.00 H new ATOM 386 N LEU A 22 7.942 0.267 0.910 1.00 0.00 N ATOM 387 CA LEU A 22 8.611 0.201 2.250 1.00 0.00 C ATOM 388 C LEU A 22 9.325 -1.148 2.483 1.00 0.00 C ATOM 389 O LEU A 22 9.836 -1.378 3.565 1.00 0.00 O ATOM 390 CB LEU A 22 7.479 0.374 3.271 1.00 0.00 C ATOM 391 CG LEU A 22 7.300 1.855 3.614 1.00 0.00 C ATOM 392 CD1 LEU A 22 5.906 2.077 4.207 1.00 0.00 C ATOM 393 CD2 LEU A 22 8.357 2.270 4.641 1.00 0.00 C ATOM 0 H LEU A 22 6.975 -0.059 0.904 1.00 0.00 H new ATOM 0 HA LEU A 22 9.382 0.967 2.333 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.550 -0.028 2.867 1.00 0.00 H new ATOM 0 HB3 LEU A 22 7.705 -0.192 4.175 1.00 0.00 H new ATOM 0 HG LEU A 22 7.412 2.453 2.710 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.778 3.132 4.451 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.150 1.779 3.481 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.796 1.479 5.112 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.231 3.324 4.887 1.00 0.00 H new ATOM 0 HD22 LEU A 22 8.242 1.671 5.544 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.352 2.111 4.224 1.00 0.00 H new ATOM 405 N GLN A 23 9.377 -2.037 1.509 1.00 0.00 N ATOM 406 CA GLN A 23 10.069 -3.350 1.729 1.00 0.00 C ATOM 407 C GLN A 23 11.449 -3.398 1.039 1.00 0.00 C ATOM 408 O GLN A 23 11.915 -4.457 0.661 1.00 0.00 O ATOM 409 CB GLN A 23 9.124 -4.411 1.147 1.00 0.00 C ATOM 410 CG GLN A 23 9.203 -5.691 1.992 1.00 0.00 C ATOM 411 CD GLN A 23 9.550 -6.895 1.106 1.00 0.00 C ATOM 412 OE1 GLN A 23 8.792 -7.841 1.029 1.00 0.00 O ATOM 413 NE2 GLN A 23 10.668 -6.905 0.432 1.00 0.00 N ATOM 0 H GLN A 23 8.973 -1.909 0.581 1.00 0.00 H new ATOM 0 HA GLN A 23 10.268 -3.517 2.788 1.00 0.00 H new ATOM 0 HB2 GLN A 23 8.101 -4.034 1.135 1.00 0.00 H new ATOM 0 HB3 GLN A 23 9.396 -4.628 0.114 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.957 -5.575 2.770 1.00 0.00 H new ATOM 0 HG3 GLN A 23 8.251 -5.863 2.494 1.00 0.00 H new ATOM 0 HE21 GLN A 23 11.308 -6.113 0.493 1.00 0.00 H new ATOM 0 HE22 GLN A 23 10.902 -7.705 -0.156 1.00 0.00 H new ATOM 422 N VAL A 24 12.114 -2.275 0.876 1.00 0.00 N ATOM 423 CA VAL A 24 13.466 -2.283 0.215 1.00 0.00 C ATOM 424 C VAL A 24 14.515 -1.523 1.051 1.00 0.00 C ATOM 425 O VAL A 24 15.561 -1.150 0.546 1.00 0.00 O ATOM 426 CB VAL A 24 13.282 -1.631 -1.167 1.00 0.00 C ATOM 427 CG1 VAL A 24 12.547 -2.598 -2.101 1.00 0.00 C ATOM 428 CG2 VAL A 24 12.480 -0.325 -1.057 1.00 0.00 C ATOM 0 H VAL A 24 11.782 -1.356 1.170 1.00 0.00 H new ATOM 0 HA VAL A 24 13.839 -3.303 0.123 1.00 0.00 H new ATOM 0 HB VAL A 24 14.269 -1.402 -1.570 1.00 0.00 H new ATOM 0 HG11 VAL A 24 12.419 -2.133 -3.078 1.00 0.00 H new ATOM 0 HG12 VAL A 24 13.129 -3.513 -2.208 1.00 0.00 H new ATOM 0 HG13 VAL A 24 11.570 -2.837 -1.682 1.00 0.00 H new ATOM 0 HG21 VAL A 24 12.364 0.115 -2.047 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.497 -0.536 -0.637 1.00 0.00 H new ATOM 0 HG23 VAL A 24 13.009 0.374 -0.409 1.00 0.00 H new ATOM 438 N TRP A 25 14.251 -1.299 2.318 1.00 0.00 N ATOM 439 CA TRP A 25 15.221 -0.575 3.195 1.00 0.00 C ATOM 440 C TRP A 25 15.191 -1.193 4.600 1.00 0.00 C ATOM 441 O TRP A 25 14.383 -0.823 5.436 1.00 0.00 O ATOM 442 CB TRP A 25 14.745 0.886 3.209 1.00 0.00 C ATOM 443 CG TRP A 25 15.904 1.790 2.934 1.00 0.00 C ATOM 444 CD1 TRP A 25 16.110 2.462 1.777 1.00 0.00 C ATOM 445 CD2 TRP A 25 17.016 2.133 3.811 1.00 0.00 C ATOM 446 NE1 TRP A 25 17.278 3.195 1.889 1.00 0.00 N ATOM 447 CE2 TRP A 25 17.873 3.025 3.123 1.00 0.00 C ATOM 448 CE3 TRP A 25 17.360 1.759 5.122 1.00 0.00 C ATOM 449 CZ2 TRP A 25 19.032 3.530 3.719 1.00 0.00 C ATOM 450 CZ3 TRP A 25 18.523 2.264 5.723 1.00 0.00 C ATOM 451 CH2 TRP A 25 19.357 3.147 5.024 1.00 0.00 C ATOM 0 H TRP A 25 13.393 -1.592 2.785 1.00 0.00 H new ATOM 0 HA TRP A 25 16.249 -0.642 2.840 1.00 0.00 H new ATOM 0 HB2 TRP A 25 13.968 1.034 2.459 1.00 0.00 H new ATOM 0 HB3 TRP A 25 14.304 1.127 4.176 1.00 0.00 H new ATOM 0 HD1 TRP A 25 15.468 2.431 0.909 1.00 0.00 H new ATOM 0 HE1 TRP A 25 17.654 3.789 1.150 1.00 0.00 H new ATOM 0 HE3 TRP A 25 16.725 1.079 5.670 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 19.671 4.210 3.176 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 18.777 1.970 6.731 1.00 0.00 H new ATOM 0 HH2 TRP A 25 20.251 3.532 5.493 1.00 0.00 H new ATOM 462 N ILE A 26 16.063 -2.141 4.856 1.00 0.00 N ATOM 463 CA ILE A 26 16.103 -2.810 6.197 1.00 0.00 C ATOM 464 C ILE A 26 17.462 -3.512 6.404 1.00 0.00 C ATOM 465 O ILE A 26 17.815 -4.397 5.644 1.00 0.00 O ATOM 466 CB ILE A 26 14.921 -3.803 6.187 1.00 0.00 C ATOM 467 CG1 ILE A 26 14.878 -4.582 7.507 1.00 0.00 C ATOM 468 CG2 ILE A 26 15.031 -4.793 5.016 1.00 0.00 C ATOM 469 CD1 ILE A 26 13.481 -5.175 7.711 1.00 0.00 C ATOM 0 H ILE A 26 16.754 -2.482 4.188 1.00 0.00 H new ATOM 0 HA ILE A 26 16.008 -2.107 7.024 1.00 0.00 H new ATOM 0 HB ILE A 26 14.004 -3.226 6.067 1.00 0.00 H new ATOM 0 HG12 ILE A 26 15.623 -5.377 7.495 1.00 0.00 H new ATOM 0 HG13 ILE A 26 15.129 -3.923 8.338 1.00 0.00 H new ATOM 0 HG21 ILE A 26 14.184 -5.478 5.038 1.00 0.00 H new ATOM 0 HG22 ILE A 26 15.030 -4.244 4.074 1.00 0.00 H new ATOM 0 HG23 ILE A 26 15.958 -5.360 5.104 1.00 0.00 H new ATOM 0 HD11 ILE A 26 13.454 -5.728 8.650 1.00 0.00 H new ATOM 0 HD12 ILE A 26 12.745 -4.371 7.742 1.00 0.00 H new ATOM 0 HD13 ILE A 26 13.248 -5.849 6.886 1.00 0.00 H new