USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=3 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 41:sc= 0.114 USER MOD Single : A 16 THR OG1 : rot 80:sc= 0.945 USER MOD Single : A 21 HIS : no HE2:sc= 0.0392 K(o=0.039,f=-3.7!) USER MOD Single : A 23 GLN : amide:sc= -0.0687 X(o=-0.069,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 114 N LEU A 7 -15.065 2.200 -1.045 1.00 0.00 N ATOM 115 CA LEU A 7 -13.677 2.379 -1.577 1.00 0.00 C ATOM 116 C LEU A 7 -12.689 1.405 -0.901 1.00 0.00 C ATOM 117 O LEU A 7 -11.506 1.678 -0.825 1.00 0.00 O ATOM 118 CB LEU A 7 -13.320 3.855 -1.330 1.00 0.00 C ATOM 119 CG LEU A 7 -13.336 4.644 -2.647 1.00 0.00 C ATOM 120 CD1 LEU A 7 -12.257 4.112 -3.594 1.00 0.00 C ATOM 121 CD2 LEU A 7 -14.709 4.518 -3.321 1.00 0.00 C ATOM 0 HA LEU A 7 -13.616 2.146 -2.640 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -14.030 4.294 -0.629 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -12.334 3.924 -0.871 1.00 0.00 H new ATOM 0 HG LEU A 7 -13.137 5.692 -2.425 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.278 4.679 -4.525 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.278 4.218 -3.126 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.446 3.060 -3.806 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -14.709 5.081 -4.254 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -14.917 3.469 -3.531 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -15.478 4.914 -2.658 1.00 0.00 H new ATOM 133 N ILE A 8 -13.166 0.268 -0.420 1.00 0.00 N ATOM 134 CA ILE A 8 -12.262 -0.733 0.248 1.00 0.00 C ATOM 135 C ILE A 8 -11.243 -1.290 -0.756 1.00 0.00 C ATOM 136 O ILE A 8 -10.057 -1.312 -0.487 1.00 0.00 O ATOM 137 CB ILE A 8 -13.191 -1.831 0.826 1.00 0.00 C ATOM 138 CG1 ILE A 8 -13.172 -1.723 2.347 1.00 0.00 C ATOM 139 CG2 ILE A 8 -12.743 -3.250 0.438 1.00 0.00 C ATOM 140 CD1 ILE A 8 -14.205 -0.699 2.821 1.00 0.00 C ATOM 0 H ILE A 8 -14.147 -0.007 -0.464 1.00 0.00 H new ATOM 0 HA ILE A 8 -11.671 -0.285 1.047 1.00 0.00 H new ATOM 0 HB ILE A 8 -14.188 -1.672 0.415 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -13.385 -2.696 2.790 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -12.178 -1.430 2.685 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -13.429 -3.979 0.869 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -12.745 -3.348 -0.648 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -11.737 -3.430 0.817 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -14.179 -0.633 3.909 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -13.973 0.276 2.393 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -15.199 -1.010 2.500 1.00 0.00 H new ATOM 152 N TRP A 9 -11.705 -1.739 -1.899 1.00 0.00 N ATOM 153 CA TRP A 9 -10.776 -2.303 -2.936 1.00 0.00 C ATOM 154 C TRP A 9 -9.648 -1.305 -3.256 1.00 0.00 C ATOM 155 O TRP A 9 -8.495 -1.682 -3.340 1.00 0.00 O ATOM 156 CB TRP A 9 -11.637 -2.562 -4.179 1.00 0.00 C ATOM 157 CG TRP A 9 -10.888 -3.437 -5.135 1.00 0.00 C ATOM 158 CD1 TRP A 9 -10.208 -3.002 -6.221 1.00 0.00 C ATOM 159 CD2 TRP A 9 -10.731 -4.885 -5.109 1.00 0.00 C ATOM 160 NE1 TRP A 9 -9.648 -4.090 -6.864 1.00 0.00 N ATOM 161 CE2 TRP A 9 -9.941 -5.273 -6.218 1.00 0.00 C ATOM 162 CE3 TRP A 9 -11.195 -5.889 -4.242 1.00 0.00 C ATOM 163 CZ2 TRP A 9 -9.622 -6.611 -6.453 1.00 0.00 C ATOM 164 CZ3 TRP A 9 -10.876 -7.234 -4.475 1.00 0.00 C ATOM 165 CH2 TRP A 9 -10.092 -7.595 -5.578 1.00 0.00 C ATOM 0 H TRP A 9 -12.691 -1.740 -2.161 1.00 0.00 H new ATOM 0 HA TRP A 9 -10.298 -3.218 -2.585 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -12.574 -3.039 -3.892 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -11.894 -1.618 -4.659 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -10.118 -1.972 -6.534 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -9.086 -4.026 -7.713 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -11.802 -5.622 -3.390 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -9.017 -6.884 -7.304 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -11.237 -7.996 -3.800 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -9.851 -8.633 -5.753 1.00 0.00 H new ATOM 176 N TRP A 10 -9.976 -0.045 -3.427 1.00 0.00 N ATOM 177 CA TRP A 10 -8.929 0.979 -3.739 1.00 0.00 C ATOM 178 C TRP A 10 -8.056 1.259 -2.510 1.00 0.00 C ATOM 179 O TRP A 10 -6.845 1.181 -2.591 1.00 0.00 O ATOM 180 CB TRP A 10 -9.681 2.240 -4.175 1.00 0.00 C ATOM 181 CG TRP A 10 -9.173 2.668 -5.510 1.00 0.00 C ATOM 182 CD1 TRP A 10 -9.844 2.535 -6.676 1.00 0.00 C ATOM 183 CD2 TRP A 10 -7.897 3.289 -5.836 1.00 0.00 C ATOM 184 NE1 TRP A 10 -9.060 3.036 -7.698 1.00 0.00 N ATOM 185 CE2 TRP A 10 -7.851 3.514 -7.231 1.00 0.00 C ATOM 186 CE3 TRP A 10 -6.788 3.675 -5.062 1.00 0.00 C ATOM 187 CZ2 TRP A 10 -6.740 4.104 -7.839 1.00 0.00 C ATOM 188 CZ3 TRP A 10 -5.672 4.267 -5.669 1.00 0.00 C ATOM 189 CH2 TRP A 10 -5.646 4.482 -7.053 1.00 0.00 C ATOM 0 H TRP A 10 -10.927 0.318 -3.363 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.257 0.631 -4.524 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.752 2.042 -4.225 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.538 3.036 -3.444 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.829 2.108 -6.790 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -9.340 3.051 -8.679 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.796 3.514 -3.994 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -6.726 4.267 -8.907 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.826 4.560 -5.065 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.782 4.939 -7.513 1.00 0.00 H new ATOM 200 N LEU A 11 -8.655 1.576 -1.381 1.00 0.00 N ATOM 201 CA LEU A 11 -7.852 1.856 -0.143 1.00 0.00 C ATOM 202 C LEU A 11 -6.962 0.647 0.187 1.00 0.00 C ATOM 203 O LEU A 11 -5.807 0.801 0.533 1.00 0.00 O ATOM 204 CB LEU A 11 -8.865 2.105 0.985 1.00 0.00 C ATOM 205 CG LEU A 11 -9.004 3.611 1.241 1.00 0.00 C ATOM 206 CD1 LEU A 11 -10.316 4.123 0.642 1.00 0.00 C ATOM 207 CD2 LEU A 11 -9.001 3.881 2.749 1.00 0.00 C ATOM 0 H LEU A 11 -9.665 1.653 -1.265 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.198 2.718 -0.275 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.833 1.683 0.716 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.540 1.601 1.895 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.166 4.127 0.774 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.408 5.193 0.828 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.322 3.939 -0.432 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.155 3.602 1.103 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.100 4.952 2.927 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.836 3.357 3.214 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -8.065 3.526 3.180 1.00 0.00 H new ATOM 219 N GLN A 12 -7.495 -0.549 0.074 1.00 0.00 N ATOM 220 CA GLN A 12 -6.698 -1.785 0.368 1.00 0.00 C ATOM 221 C GLN A 12 -5.556 -1.943 -0.650 1.00 0.00 C ATOM 222 O GLN A 12 -4.415 -2.128 -0.272 1.00 0.00 O ATOM 223 CB GLN A 12 -7.703 -2.943 0.259 1.00 0.00 C ATOM 224 CG GLN A 12 -7.028 -4.283 0.575 1.00 0.00 C ATOM 225 CD GLN A 12 -7.543 -5.352 -0.393 1.00 0.00 C ATOM 226 OE1 GLN A 12 -8.646 -5.840 -0.243 1.00 0.00 O ATOM 227 NE2 GLN A 12 -6.792 -5.741 -1.386 1.00 0.00 N ATOM 0 H GLN A 12 -8.458 -0.722 -0.212 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.229 -1.751 1.351 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.532 -2.777 0.947 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -8.124 -2.971 -0.746 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.946 -4.188 0.487 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -7.239 -4.576 1.603 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.866 -5.334 -1.515 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -7.131 -6.452 -2.034 1.00 0.00 H new ATOM 236 N TYR A 13 -5.853 -1.872 -1.930 1.00 0.00 N ATOM 237 CA TYR A 13 -4.781 -2.021 -2.971 1.00 0.00 C ATOM 238 C TYR A 13 -3.768 -0.867 -2.900 1.00 0.00 C ATOM 239 O TYR A 13 -2.577 -1.090 -3.036 1.00 0.00 O ATOM 240 CB TYR A 13 -5.498 -2.034 -4.327 1.00 0.00 C ATOM 241 CG TYR A 13 -5.712 -3.464 -4.767 1.00 0.00 C ATOM 242 CD1 TYR A 13 -6.841 -4.172 -4.336 1.00 0.00 C ATOM 243 CD2 TYR A 13 -4.778 -4.085 -5.606 1.00 0.00 C ATOM 244 CE1 TYR A 13 -7.036 -5.496 -4.742 1.00 0.00 C ATOM 245 CE2 TYR A 13 -4.974 -5.410 -6.013 1.00 0.00 C ATOM 246 CZ TYR A 13 -6.103 -6.115 -5.581 1.00 0.00 C ATOM 247 OH TYR A 13 -6.296 -7.422 -5.979 1.00 0.00 O ATOM 0 H TYR A 13 -6.792 -1.717 -2.298 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.212 -2.937 -2.814 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.455 -1.518 -4.250 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.906 -1.498 -5.069 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.562 -3.695 -3.689 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.906 -3.541 -5.939 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.907 -6.041 -4.408 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.254 -5.888 -6.660 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.241 -7.561 -6.197 1.00 0.00 H new ATOM 257 N PHE A 14 -4.221 0.350 -2.687 1.00 0.00 N ATOM 258 CA PHE A 14 -3.275 1.511 -2.606 1.00 0.00 C ATOM 259 C PHE A 14 -2.314 1.337 -1.419 1.00 0.00 C ATOM 260 O PHE A 14 -1.139 1.634 -1.533 1.00 0.00 O ATOM 261 CB PHE A 14 -4.148 2.762 -2.436 1.00 0.00 C ATOM 262 CG PHE A 14 -3.356 4.006 -2.781 1.00 0.00 C ATOM 263 CD1 PHE A 14 -2.645 4.083 -3.989 1.00 0.00 C ATOM 264 CD2 PHE A 14 -3.334 5.087 -1.892 1.00 0.00 C ATOM 265 CE1 PHE A 14 -1.916 5.235 -4.303 1.00 0.00 C ATOM 266 CE2 PHE A 14 -2.606 6.241 -2.208 1.00 0.00 C ATOM 267 CZ PHE A 14 -1.897 6.315 -3.413 1.00 0.00 C ATOM 0 H PHE A 14 -5.205 0.588 -2.566 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.656 1.589 -3.500 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -5.026 2.691 -3.079 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -4.509 2.825 -1.409 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -2.661 3.251 -4.677 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -3.879 5.031 -0.961 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.368 5.291 -5.232 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.592 7.075 -1.521 1.00 0.00 H new ATOM 0 HZ PHE A 14 -1.336 7.205 -3.656 1.00 0.00 H new ATOM 277 N ILE A 15 -2.799 0.851 -0.296 1.00 0.00 N ATOM 278 CA ILE A 15 -1.909 0.646 0.895 1.00 0.00 C ATOM 279 C ILE A 15 -0.893 -0.466 0.574 1.00 0.00 C ATOM 280 O ILE A 15 0.276 -0.337 0.887 1.00 0.00 O ATOM 281 CB ILE A 15 -2.861 0.303 2.064 1.00 0.00 C ATOM 282 CG1 ILE A 15 -3.084 1.557 2.919 1.00 0.00 C ATOM 283 CG2 ILE A 15 -2.287 -0.798 2.965 1.00 0.00 C ATOM 284 CD1 ILE A 15 -3.816 2.638 2.116 1.00 0.00 C ATOM 0 H ILE A 15 -3.774 0.588 -0.154 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.315 1.520 1.161 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.797 -0.053 1.633 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.664 1.300 3.805 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.125 1.942 3.266 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.987 -1.008 3.773 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.128 -1.703 2.378 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.337 -0.466 3.385 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.964 3.518 2.741 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -3.221 2.908 1.243 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.784 2.257 1.791 1.00 0.00 H new ATOM 296 N THR A 16 -1.329 -1.539 -0.058 1.00 0.00 N ATOM 297 CA THR A 16 -0.395 -2.660 -0.424 1.00 0.00 C ATOM 298 C THR A 16 0.750 -2.092 -1.281 1.00 0.00 C ATOM 299 O THR A 16 1.907 -2.416 -1.079 1.00 0.00 O ATOM 300 CB THR A 16 -1.230 -3.667 -1.237 1.00 0.00 C ATOM 301 OG1 THR A 16 -2.425 -3.992 -0.536 1.00 0.00 O ATOM 302 CG2 THR A 16 -0.423 -4.948 -1.472 1.00 0.00 C ATOM 0 H THR A 16 -2.299 -1.685 -0.337 1.00 0.00 H new ATOM 0 HA THR A 16 0.041 -3.140 0.452 1.00 0.00 H new ATOM 0 HB THR A 16 -1.483 -3.213 -2.195 1.00 0.00 H new ATOM 0 HG1 THR A 16 -3.086 -3.281 -0.669 1.00 0.00 H new ATOM 0 HG21 THR A 16 -1.021 -5.654 -2.048 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.487 -4.709 -2.023 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.159 -5.393 -0.513 1.00 0.00 H new ATOM 310 N ARG A 17 0.417 -1.234 -2.225 1.00 0.00 N ATOM 311 CA ARG A 17 1.452 -0.606 -3.109 1.00 0.00 C ATOM 312 C ARG A 17 2.411 0.237 -2.251 1.00 0.00 C ATOM 313 O ARG A 17 3.612 0.211 -2.451 1.00 0.00 O ATOM 314 CB ARG A 17 0.656 0.277 -4.081 1.00 0.00 C ATOM 315 CG ARG A 17 1.589 0.929 -5.108 1.00 0.00 C ATOM 316 CD ARG A 17 1.854 -0.042 -6.262 1.00 0.00 C ATOM 317 NE ARG A 17 2.228 0.820 -7.421 1.00 0.00 N ATOM 318 CZ ARG A 17 3.464 1.223 -7.568 1.00 0.00 C ATOM 319 NH1 ARG A 17 4.373 0.390 -8.007 1.00 0.00 N ATOM 320 NH2 ARG A 17 3.784 2.460 -7.277 1.00 0.00 N ATOM 0 H ARG A 17 -0.541 -0.941 -2.420 1.00 0.00 H new ATOM 0 HA ARG A 17 2.060 -1.337 -3.643 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.095 -0.324 -4.594 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.122 1.048 -3.526 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.140 1.846 -5.489 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.529 1.208 -4.633 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.655 -0.738 -6.015 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.970 -0.639 -6.485 1.00 0.00 H new ATOM 0 HE ARG A 17 1.519 1.096 -8.100 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.117 -0.571 -8.234 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.337 0.702 -8.122 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.071 3.105 -6.937 1.00 0.00 H new ATOM 0 HH22 ARG A 17 4.747 2.778 -7.390 1.00 0.00 H new ATOM 334 N ALA A 18 1.877 0.974 -1.299 1.00 0.00 N ATOM 335 CA ALA A 18 2.730 1.823 -0.406 1.00 0.00 C ATOM 336 C ALA A 18 3.727 0.936 0.356 1.00 0.00 C ATOM 337 O ALA A 18 4.894 1.264 0.467 1.00 0.00 O ATOM 338 CB ALA A 18 1.759 2.504 0.567 1.00 0.00 C ATOM 0 H ALA A 18 0.877 1.022 -1.103 1.00 0.00 H new ATOM 0 HA ALA A 18 3.310 2.557 -0.966 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.318 3.142 1.251 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.047 3.109 0.006 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.222 1.745 1.136 1.00 0.00 H new ATOM 344 N GLU A 19 3.266 -0.187 0.867 1.00 0.00 N ATOM 345 CA GLU A 19 4.164 -1.123 1.619 1.00 0.00 C ATOM 346 C GLU A 19 5.250 -1.679 0.683 1.00 0.00 C ATOM 347 O GLU A 19 6.382 -1.867 1.091 1.00 0.00 O ATOM 348 CB GLU A 19 3.251 -2.237 2.139 1.00 0.00 C ATOM 349 CG GLU A 19 2.421 -1.703 3.312 1.00 0.00 C ATOM 350 CD GLU A 19 1.247 -2.641 3.589 1.00 0.00 C ATOM 351 OE1 GLU A 19 0.286 -2.600 2.836 1.00 0.00 O ATOM 352 OE2 GLU A 19 1.325 -3.384 4.552 1.00 0.00 O ATOM 0 H GLU A 19 2.297 -0.495 0.793 1.00 0.00 H new ATOM 0 HA GLU A 19 4.684 -0.628 2.439 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.594 -2.586 1.343 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.847 -3.092 2.459 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.046 -1.616 4.201 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.052 -0.703 3.082 1.00 0.00 H new ATOM 359 N ALA A 20 4.915 -1.923 -0.570 1.00 0.00 N ATOM 360 CA ALA A 20 5.926 -2.448 -1.551 1.00 0.00 C ATOM 361 C ALA A 20 7.143 -1.504 -1.602 1.00 0.00 C ATOM 362 O ALA A 20 8.256 -1.932 -1.843 1.00 0.00 O ATOM 363 CB ALA A 20 5.214 -2.481 -2.907 1.00 0.00 C ATOM 0 H ALA A 20 3.981 -1.780 -0.954 1.00 0.00 H new ATOM 0 HA ALA A 20 6.291 -3.436 -1.272 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.898 -2.855 -3.668 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.345 -3.136 -2.846 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.891 -1.474 -3.173 1.00 0.00 H new ATOM 369 N HIS A 21 6.925 -0.227 -1.365 1.00 0.00 N ATOM 370 CA HIS A 21 8.041 0.770 -1.377 1.00 0.00 C ATOM 371 C HIS A 21 8.512 1.027 0.062 1.00 0.00 C ATOM 372 O HIS A 21 9.692 1.167 0.309 1.00 0.00 O ATOM 373 CB HIS A 21 7.459 2.052 -1.985 1.00 0.00 C ATOM 374 CG HIS A 21 7.032 1.796 -3.405 1.00 0.00 C ATOM 375 ND1 HIS A 21 7.930 1.407 -4.382 1.00 0.00 N ATOM 376 CD2 HIS A 21 5.809 1.863 -4.024 1.00 0.00 C ATOM 377 CE1 HIS A 21 7.243 1.254 -5.528 1.00 0.00 C ATOM 378 NE2 HIS A 21 5.945 1.520 -5.365 1.00 0.00 N ATOM 0 H HIS A 21 6.007 0.168 -1.161 1.00 0.00 H new ATOM 0 HA HIS A 21 8.898 0.417 -1.951 1.00 0.00 H new ATOM 0 HB2 HIS A 21 6.607 2.391 -1.395 1.00 0.00 H new ATOM 0 HB3 HIS A 21 8.203 2.848 -1.957 1.00 0.00 H new ATOM 0 HD1 HIS A 21 8.932 1.262 -4.256 1.00 0.00 H new ATOM 0 HD2 HIS A 21 4.882 2.140 -3.543 1.00 0.00 H new ATOM 0 HE1 HIS A 21 7.687 0.953 -6.465 1.00 0.00 H new ATOM 386 N LEU A 22 7.594 1.087 1.003 1.00 0.00 N ATOM 387 CA LEU A 22 7.959 1.334 2.439 1.00 0.00 C ATOM 388 C LEU A 22 8.819 0.186 3.002 1.00 0.00 C ATOM 389 O LEU A 22 9.698 0.418 3.811 1.00 0.00 O ATOM 390 CB LEU A 22 6.617 1.422 3.179 1.00 0.00 C ATOM 391 CG LEU A 22 6.835 1.797 4.648 1.00 0.00 C ATOM 392 CD1 LEU A 22 7.279 3.260 4.755 1.00 0.00 C ATOM 393 CD2 LEU A 22 5.524 1.605 5.419 1.00 0.00 C ATOM 0 H LEU A 22 6.595 0.974 0.834 1.00 0.00 H new ATOM 0 HA LEU A 22 8.554 2.240 2.554 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.979 2.164 2.699 1.00 0.00 H new ATOM 0 HB3 LEU A 22 6.097 0.466 3.115 1.00 0.00 H new ATOM 0 HG LEU A 22 7.610 1.157 5.071 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.432 3.518 5.803 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.211 3.398 4.208 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.510 3.906 4.331 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.675 1.871 6.465 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.753 2.244 4.990 1.00 0.00 H new ATOM 0 HD23 LEU A 22 5.211 0.563 5.351 1.00 0.00 H new ATOM 405 N GLN A 23 8.575 -1.036 2.586 1.00 0.00 N ATOM 406 CA GLN A 23 9.377 -2.195 3.100 1.00 0.00 C ATOM 407 C GLN A 23 10.791 -2.199 2.505 1.00 0.00 C ATOM 408 O GLN A 23 11.746 -2.559 3.169 1.00 0.00 O ATOM 409 CB GLN A 23 8.608 -3.453 2.682 1.00 0.00 C ATOM 410 CG GLN A 23 7.356 -3.614 3.554 1.00 0.00 C ATOM 411 CD GLN A 23 7.094 -5.099 3.815 1.00 0.00 C ATOM 412 OE1 GLN A 23 7.979 -5.818 4.232 1.00 0.00 O ATOM 413 NE2 GLN A 23 5.908 -5.597 3.591 1.00 0.00 N ATOM 0 H GLN A 23 7.852 -1.281 1.910 1.00 0.00 H new ATOM 0 HA GLN A 23 9.501 -2.140 4.182 1.00 0.00 H new ATOM 0 HB2 GLN A 23 8.324 -3.384 1.632 1.00 0.00 H new ATOM 0 HB3 GLN A 23 9.247 -4.330 2.782 1.00 0.00 H new ATOM 0 HG2 GLN A 23 7.489 -3.087 4.499 1.00 0.00 H new ATOM 0 HG3 GLN A 23 6.496 -3.165 3.058 1.00 0.00 H new ATOM 0 HE21 GLN A 23 5.161 -4.997 3.241 1.00 0.00 H new ATOM 0 HE22 GLN A 23 5.729 -6.586 3.766 1.00 0.00 H new ATOM 422 N VAL A 24 10.923 -1.797 1.268 1.00 0.00 N ATOM 423 CA VAL A 24 12.268 -1.763 0.608 1.00 0.00 C ATOM 424 C VAL A 24 12.975 -0.444 0.940 1.00 0.00 C ATOM 425 O VAL A 24 14.128 -0.430 1.327 1.00 0.00 O ATOM 426 CB VAL A 24 12.003 -1.895 -0.902 1.00 0.00 C ATOM 427 CG1 VAL A 24 13.324 -1.826 -1.673 1.00 0.00 C ATOM 428 CG2 VAL A 24 11.326 -3.237 -1.203 1.00 0.00 C ATOM 0 H VAL A 24 10.150 -1.487 0.679 1.00 0.00 H new ATOM 0 HA VAL A 24 12.918 -2.566 0.954 1.00 0.00 H new ATOM 0 HB VAL A 24 11.352 -1.078 -1.211 1.00 0.00 H new ATOM 0 HG11 VAL A 24 13.127 -1.920 -2.741 1.00 0.00 H new ATOM 0 HG12 VAL A 24 13.810 -0.871 -1.477 1.00 0.00 H new ATOM 0 HG13 VAL A 24 13.976 -2.638 -1.351 1.00 0.00 H new ATOM 0 HG21 VAL A 24 11.143 -3.320 -2.274 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.975 -4.052 -0.881 1.00 0.00 H new ATOM 0 HG23 VAL A 24 10.378 -3.295 -0.668 1.00 0.00 H new ATOM 438 N TRP A 25 12.281 0.652 0.791 1.00 0.00 N ATOM 439 CA TRP A 25 12.874 1.994 1.091 1.00 0.00 C ATOM 440 C TRP A 25 12.261 2.550 2.385 1.00 0.00 C ATOM 441 O TRP A 25 11.118 2.974 2.404 1.00 0.00 O ATOM 442 CB TRP A 25 12.519 2.889 -0.107 1.00 0.00 C ATOM 443 CG TRP A 25 13.210 2.397 -1.342 1.00 0.00 C ATOM 444 CD1 TRP A 25 14.488 2.681 -1.684 1.00 0.00 C ATOM 445 CD2 TRP A 25 12.685 1.541 -2.399 1.00 0.00 C ATOM 446 NE1 TRP A 25 14.779 2.056 -2.882 1.00 0.00 N ATOM 447 CE2 TRP A 25 13.702 1.341 -3.364 1.00 0.00 C ATOM 448 CE3 TRP A 25 11.440 0.926 -2.612 1.00 0.00 C ATOM 449 CZ2 TRP A 25 13.487 0.558 -4.500 1.00 0.00 C ATOM 450 CZ3 TRP A 25 11.221 0.138 -3.752 1.00 0.00 C ATOM 451 CH2 TRP A 25 12.241 -0.047 -4.694 1.00 0.00 C ATOM 0 H TRP A 25 11.313 0.678 0.469 1.00 0.00 H new ATOM 0 HA TRP A 25 13.953 1.943 1.235 1.00 0.00 H new ATOM 0 HB2 TRP A 25 11.440 2.891 -0.262 1.00 0.00 H new ATOM 0 HB3 TRP A 25 12.814 3.918 0.098 1.00 0.00 H new ATOM 0 HD1 TRP A 25 15.169 3.295 -1.114 1.00 0.00 H new ATOM 0 HE1 TRP A 25 15.682 2.116 -3.353 1.00 0.00 H new ATOM 0 HE3 TRP A 25 10.646 1.061 -1.893 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 14.277 0.421 -5.223 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 10.259 -0.329 -3.904 1.00 0.00 H new ATOM 0 HH2 TRP A 25 12.066 -0.656 -5.569 1.00 0.00 H new ATOM 462 N ILE A 26 13.013 2.550 3.462 1.00 0.00 N ATOM 463 CA ILE A 26 12.485 3.078 4.764 1.00 0.00 C ATOM 464 C ILE A 26 13.209 4.383 5.159 1.00 0.00 C ATOM 465 O ILE A 26 14.356 4.362 5.573 1.00 0.00 O ATOM 466 CB ILE A 26 12.685 1.955 5.809 1.00 0.00 C ATOM 467 CG1 ILE A 26 12.257 2.469 7.194 1.00 0.00 C ATOM 468 CG2 ILE A 26 14.148 1.489 5.857 1.00 0.00 C ATOM 469 CD1 ILE A 26 12.321 1.343 8.234 1.00 0.00 C ATOM 0 H ILE A 26 13.973 2.206 3.496 1.00 0.00 H new ATOM 0 HA ILE A 26 11.428 3.336 4.693 1.00 0.00 H new ATOM 0 HB ILE A 26 12.071 1.102 5.520 1.00 0.00 H new ATOM 0 HG12 ILE A 26 12.906 3.290 7.499 1.00 0.00 H new ATOM 0 HG13 ILE A 26 11.243 2.866 7.143 1.00 0.00 H new ATOM 0 HG21 ILE A 26 14.254 0.700 6.601 1.00 0.00 H new ATOM 0 HG22 ILE A 26 14.441 1.107 4.879 1.00 0.00 H new ATOM 0 HG23 ILE A 26 14.789 2.329 6.125 1.00 0.00 H new ATOM 0 HD11 ILE A 26 12.014 1.728 9.207 1.00 0.00 H new ATOM 0 HD12 ILE A 26 11.653 0.535 7.937 1.00 0.00 H new ATOM 0 HD13 ILE A 26 13.341 0.965 8.299 1.00 0.00 H new