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 Set 1.1: A 12 GLN : amide:sc= -0.223 X(o=0.41,f=-0.071) USER MOD Set 1.2: A 16 THR OG1 : rot -156:sc= 0.632 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.0773 X(o=-0.077,f=-0.013) USER MOD Single : A 23 GLN : amide:sc= -0.174 X(o=-0.17,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 114 N LEU A 7 -14.821 1.975 -2.830 1.00 0.00 N ATOM 115 CA LEU A 7 -13.934 2.683 -1.846 1.00 0.00 C ATOM 116 C LEU A 7 -13.250 1.700 -0.873 1.00 0.00 C ATOM 117 O LEU A 7 -12.493 2.122 -0.018 1.00 0.00 O ATOM 118 CB LEU A 7 -14.862 3.625 -1.069 1.00 0.00 C ATOM 119 CG LEU A 7 -15.420 4.709 -2.000 1.00 0.00 C ATOM 120 CD1 LEU A 7 -16.925 4.857 -1.771 1.00 0.00 C ATOM 121 CD2 LEU A 7 -14.728 6.042 -1.703 1.00 0.00 C ATOM 0 HA LEU A 7 -13.131 3.211 -2.361 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -15.682 3.057 -0.628 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.316 4.088 -0.247 1.00 0.00 H new ATOM 0 HG LEU A 7 -15.237 4.425 -3.036 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -17.320 5.628 -2.433 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -17.420 3.909 -1.982 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -17.109 5.140 -0.735 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -15.124 6.813 -2.364 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -14.911 6.324 -0.666 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -13.655 5.940 -1.867 1.00 0.00 H new ATOM 133 N ILE A 8 -13.501 0.411 -0.979 1.00 0.00 N ATOM 134 CA ILE A 8 -12.856 -0.569 -0.045 1.00 0.00 C ATOM 135 C ILE A 8 -11.662 -1.240 -0.737 1.00 0.00 C ATOM 136 O ILE A 8 -10.546 -1.188 -0.247 1.00 0.00 O ATOM 137 CB ILE A 8 -13.932 -1.615 0.298 1.00 0.00 C ATOM 138 CG1 ILE A 8 -15.254 -0.936 0.701 1.00 0.00 C ATOM 139 CG2 ILE A 8 -13.452 -2.506 1.450 1.00 0.00 C ATOM 140 CD1 ILE A 8 -15.054 -0.022 1.917 1.00 0.00 C ATOM 0 H ILE A 8 -14.125 -0.002 -1.673 1.00 0.00 H new ATOM 0 HA ILE A 8 -12.485 -0.079 0.855 1.00 0.00 H new ATOM 0 HB ILE A 8 -14.105 -2.222 -0.591 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -15.638 -0.354 -0.137 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -16.002 -1.695 0.931 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -14.220 -3.242 1.685 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -12.536 -3.018 1.156 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -13.258 -1.891 2.329 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -16.003 0.445 2.181 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -14.693 -0.611 2.760 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -14.324 0.751 1.675 1.00 0.00 H new ATOM 152 N TRP A 9 -11.898 -1.871 -1.867 1.00 0.00 N ATOM 153 CA TRP A 9 -10.788 -2.558 -2.606 1.00 0.00 C ATOM 154 C TRP A 9 -9.716 -1.556 -3.076 1.00 0.00 C ATOM 155 O TRP A 9 -8.541 -1.868 -3.047 1.00 0.00 O ATOM 156 CB TRP A 9 -11.454 -3.307 -3.780 1.00 0.00 C ATOM 157 CG TRP A 9 -11.628 -2.417 -4.977 1.00 0.00 C ATOM 158 CD1 TRP A 9 -12.728 -1.681 -5.250 1.00 0.00 C ATOM 159 CD2 TRP A 9 -10.684 -2.162 -6.059 1.00 0.00 C ATOM 160 NE1 TRP A 9 -12.520 -0.988 -6.429 1.00 0.00 N ATOM 161 CE2 TRP A 9 -11.276 -1.253 -6.966 1.00 0.00 C ATOM 162 CE3 TRP A 9 -9.388 -2.628 -6.335 1.00 0.00 C ATOM 163 CZ2 TRP A 9 -10.601 -0.820 -8.110 1.00 0.00 C ATOM 164 CZ3 TRP A 9 -8.707 -2.196 -7.483 1.00 0.00 C ATOM 165 CH2 TRP A 9 -9.311 -1.295 -8.369 1.00 0.00 C ATOM 0 H TRP A 9 -12.815 -1.939 -2.309 1.00 0.00 H new ATOM 0 HA TRP A 9 -10.254 -3.257 -1.963 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -10.847 -4.170 -4.053 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -12.425 -3.688 -3.465 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -13.623 -1.640 -4.647 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -13.203 -0.358 -6.850 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -8.913 -3.323 -5.659 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -11.071 -0.124 -8.789 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -7.711 -2.561 -7.685 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -8.781 -0.967 -9.251 1.00 0.00 H new ATOM 176 N TRP A 10 -10.096 -0.370 -3.507 1.00 0.00 N ATOM 177 CA TRP A 10 -9.074 0.624 -3.972 1.00 0.00 C ATOM 178 C TRP A 10 -8.182 1.055 -2.798 1.00 0.00 C ATOM 179 O TRP A 10 -6.975 1.169 -2.941 1.00 0.00 O ATOM 180 CB TRP A 10 -9.858 1.815 -4.536 1.00 0.00 C ATOM 181 CG TRP A 10 -8.916 2.739 -5.246 1.00 0.00 C ATOM 182 CD1 TRP A 10 -8.839 4.075 -5.047 1.00 0.00 C ATOM 183 CD2 TRP A 10 -7.918 2.420 -6.260 1.00 0.00 C ATOM 184 NE1 TRP A 10 -7.858 4.593 -5.871 1.00 0.00 N ATOM 185 CE2 TRP A 10 -7.262 3.614 -6.639 1.00 0.00 C ATOM 186 CE3 TRP A 10 -7.523 1.222 -6.880 1.00 0.00 C ATOM 187 CZ2 TRP A 10 -6.249 3.619 -7.599 1.00 0.00 C ATOM 188 CZ3 TRP A 10 -6.507 1.220 -7.846 1.00 0.00 C ATOM 189 CH2 TRP A 10 -5.871 2.417 -8.206 1.00 0.00 C ATOM 0 H TRP A 10 -11.064 -0.052 -3.556 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.416 0.200 -4.731 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.628 1.465 -5.223 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.366 2.345 -3.730 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -9.445 4.644 -4.357 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -7.605 5.580 -5.907 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.006 0.295 -6.610 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -5.761 4.543 -7.871 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.213 0.293 -8.315 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.090 2.411 -8.952 1.00 0.00 H new ATOM 200 N LEU A 11 -8.771 1.283 -1.644 1.00 0.00 N ATOM 201 CA LEU A 11 -7.974 1.699 -0.444 1.00 0.00 C ATOM 202 C LEU A 11 -6.979 0.588 -0.080 1.00 0.00 C ATOM 203 O LEU A 11 -5.834 0.862 0.225 1.00 0.00 O ATOM 204 CB LEU A 11 -8.990 1.926 0.686 1.00 0.00 C ATOM 205 CG LEU A 11 -9.356 3.415 0.802 1.00 0.00 C ATOM 206 CD1 LEU A 11 -8.125 4.227 1.216 1.00 0.00 C ATOM 207 CD2 LEU A 11 -9.881 3.941 -0.540 1.00 0.00 C ATOM 0 H LEU A 11 -9.775 1.198 -1.483 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.396 2.605 -0.627 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.889 1.340 0.496 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.574 1.575 1.630 1.00 0.00 H new ATOM 0 HG LEU A 11 -10.134 3.521 1.558 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.394 5.280 1.296 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.762 3.871 2.180 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.342 4.108 0.467 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.136 4.996 -0.443 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.112 3.823 -1.303 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.769 3.378 -0.829 1.00 0.00 H new ATOM 219 N GLN A 12 -7.410 -0.657 -0.124 1.00 0.00 N ATOM 220 CA GLN A 12 -6.491 -1.797 0.204 1.00 0.00 C ATOM 221 C GLN A 12 -5.315 -1.792 -0.787 1.00 0.00 C ATOM 222 O GLN A 12 -4.169 -1.903 -0.395 1.00 0.00 O ATOM 223 CB GLN A 12 -7.335 -3.071 0.047 1.00 0.00 C ATOM 224 CG GLN A 12 -6.725 -4.216 0.866 1.00 0.00 C ATOM 225 CD GLN A 12 -5.433 -4.702 0.199 1.00 0.00 C ATOM 226 OE1 GLN A 12 -5.463 -5.237 -0.891 1.00 0.00 O ATOM 227 NE2 GLN A 12 -4.290 -4.535 0.811 1.00 0.00 N ATOM 0 H GLN A 12 -8.361 -0.930 -0.374 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.077 -1.728 1.210 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.356 -2.882 0.377 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.387 -3.354 -1.004 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.516 -3.878 1.881 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -7.436 -5.038 0.944 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.262 -4.086 1.726 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.426 -4.854 0.373 1.00 0.00 H new ATOM 236 N TYR A 13 -5.610 -1.650 -2.064 1.00 0.00 N ATOM 237 CA TYR A 13 -4.540 -1.619 -3.118 1.00 0.00 C ATOM 238 C TYR A 13 -3.532 -0.501 -2.801 1.00 0.00 C ATOM 239 O TYR A 13 -2.333 -0.695 -2.894 1.00 0.00 O ATOM 240 CB TYR A 13 -5.274 -1.324 -4.439 1.00 0.00 C ATOM 241 CG TYR A 13 -5.644 -2.607 -5.154 1.00 0.00 C ATOM 242 CD1 TYR A 13 -6.314 -3.637 -4.475 1.00 0.00 C ATOM 243 CD2 TYR A 13 -5.319 -2.765 -6.509 1.00 0.00 C ATOM 244 CE1 TYR A 13 -6.654 -4.815 -5.148 1.00 0.00 C ATOM 245 CE2 TYR A 13 -5.661 -3.944 -7.180 1.00 0.00 C ATOM 246 CZ TYR A 13 -6.328 -4.969 -6.501 1.00 0.00 C ATOM 247 OH TYR A 13 -6.663 -6.128 -7.169 1.00 0.00 O ATOM 0 H TYR A 13 -6.560 -1.553 -2.423 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.984 -2.555 -3.170 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.174 -0.744 -4.237 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.640 -0.715 -5.083 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.567 -3.520 -3.432 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.804 -1.975 -7.035 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.168 -5.607 -4.624 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.410 -4.063 -8.224 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.364 -6.067 -8.100 1.00 0.00 H new ATOM 257 N PHE A 14 -4.023 0.661 -2.425 1.00 0.00 N ATOM 258 CA PHE A 14 -3.127 1.817 -2.086 1.00 0.00 C ATOM 259 C PHE A 14 -2.229 1.475 -0.880 1.00 0.00 C ATOM 260 O PHE A 14 -1.066 1.841 -0.849 1.00 0.00 O ATOM 261 CB PHE A 14 -4.088 2.971 -1.759 1.00 0.00 C ATOM 262 CG PHE A 14 -3.324 4.168 -1.236 1.00 0.00 C ATOM 263 CD1 PHE A 14 -2.622 4.997 -2.121 1.00 0.00 C ATOM 264 CD2 PHE A 14 -3.319 4.448 0.136 1.00 0.00 C ATOM 265 CE1 PHE A 14 -1.916 6.102 -1.633 1.00 0.00 C ATOM 266 CE2 PHE A 14 -2.613 5.554 0.623 1.00 0.00 C ATOM 267 CZ PHE A 14 -1.911 6.381 -0.261 1.00 0.00 C ATOM 0 H PHE A 14 -5.020 0.859 -2.338 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.449 2.072 -2.901 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.646 3.251 -2.652 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -4.817 2.645 -1.017 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -2.626 4.783 -3.180 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -3.860 3.810 0.819 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.374 6.740 -2.315 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.610 5.769 1.681 1.00 0.00 H new ATOM 0 HZ PHE A 14 -1.366 7.234 0.115 1.00 0.00 H new ATOM 277 N ILE A 15 -2.761 0.783 0.106 1.00 0.00 N ATOM 278 CA ILE A 15 -1.949 0.411 1.316 1.00 0.00 C ATOM 279 C ILE A 15 -0.816 -0.546 0.908 1.00 0.00 C ATOM 280 O ILE A 15 0.328 -0.344 1.275 1.00 0.00 O ATOM 281 CB ILE A 15 -2.932 -0.261 2.292 1.00 0.00 C ATOM 282 CG1 ILE A 15 -3.949 0.775 2.792 1.00 0.00 C ATOM 283 CG2 ILE A 15 -2.178 -0.833 3.500 1.00 0.00 C ATOM 284 CD1 ILE A 15 -5.200 0.065 3.316 1.00 0.00 C ATOM 0 H ILE A 15 -3.728 0.458 0.124 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.478 1.277 1.781 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.443 -1.069 1.768 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.506 1.381 3.582 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.218 1.454 1.983 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.886 -1.305 4.181 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.454 -1.573 3.160 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.658 -0.028 4.019 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.918 0.806 3.669 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.649 -0.521 2.514 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.926 -0.596 4.138 1.00 0.00 H new ATOM 296 N THR A 16 -1.132 -1.574 0.147 1.00 0.00 N ATOM 297 CA THR A 16 -0.083 -2.551 -0.301 1.00 0.00 C ATOM 298 C THR A 16 0.939 -1.837 -1.200 1.00 0.00 C ATOM 299 O THR A 16 2.122 -2.106 -1.113 1.00 0.00 O ATOM 300 CB THR A 16 -0.836 -3.660 -1.059 1.00 0.00 C ATOM 301 OG1 THR A 16 -1.605 -4.424 -0.135 1.00 0.00 O ATOM 302 CG2 THR A 16 0.147 -4.587 -1.784 1.00 0.00 C ATOM 0 H THR A 16 -2.075 -1.778 -0.183 1.00 0.00 H new ATOM 0 HA THR A 16 0.477 -2.974 0.533 1.00 0.00 H new ATOM 0 HB THR A 16 -1.489 -3.195 -1.798 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.769 -5.316 -0.505 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.407 -5.363 -2.313 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.733 -4.009 -2.498 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.815 -5.049 -1.057 1.00 0.00 H new ATOM 310 N ARG A 17 0.499 -0.929 -2.047 1.00 0.00 N ATOM 311 CA ARG A 17 1.454 -0.190 -2.942 1.00 0.00 C ATOM 312 C ARG A 17 2.454 0.607 -2.089 1.00 0.00 C ATOM 313 O ARG A 17 3.621 0.696 -2.421 1.00 0.00 O ATOM 314 CB ARG A 17 0.600 0.766 -3.784 1.00 0.00 C ATOM 315 CG ARG A 17 0.068 0.036 -5.019 1.00 0.00 C ATOM 316 CD ARG A 17 -1.250 0.677 -5.467 1.00 0.00 C ATOM 317 NE ARG A 17 -1.187 0.710 -6.958 1.00 0.00 N ATOM 318 CZ ARG A 17 -1.670 -0.283 -7.654 1.00 0.00 C ATOM 319 NH1 ARG A 17 -2.963 -0.381 -7.836 1.00 0.00 N ATOM 320 NH2 ARG A 17 -0.858 -1.174 -8.167 1.00 0.00 N ATOM 0 H ARG A 17 -0.481 -0.668 -2.156 1.00 0.00 H new ATOM 0 HA ARG A 17 2.023 -0.873 -3.573 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.231 1.146 -3.189 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.195 1.628 -4.088 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.800 0.084 -5.825 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.088 -1.019 -4.792 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.106 0.097 -5.123 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -1.359 1.681 -5.056 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.766 1.509 -7.433 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.589 0.317 -7.435 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.344 -1.155 -8.379 1.00 0.00 H new ATOM 0 HH21 ARG A 17 0.148 -1.090 -8.022 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.232 -1.951 -8.711 1.00 0.00 H new ATOM 334 N ALA A 18 1.998 1.176 -0.993 1.00 0.00 N ATOM 335 CA ALA A 18 2.904 1.965 -0.098 1.00 0.00 C ATOM 336 C ALA A 18 3.905 1.023 0.592 1.00 0.00 C ATOM 337 O ALA A 18 5.083 1.314 0.669 1.00 0.00 O ATOM 338 CB ALA A 18 1.982 2.630 0.933 1.00 0.00 C ATOM 0 H ALA A 18 1.028 1.125 -0.680 1.00 0.00 H new ATOM 0 HA ALA A 18 3.486 2.706 -0.647 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.579 3.226 1.624 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.268 3.275 0.420 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.443 1.862 1.488 1.00 0.00 H new ATOM 344 N GLU A 19 3.438 -0.100 1.083 1.00 0.00 N ATOM 345 CA GLU A 19 4.345 -1.078 1.767 1.00 0.00 C ATOM 346 C GLU A 19 5.263 -1.772 0.745 1.00 0.00 C ATOM 347 O GLU A 19 6.411 -2.054 1.036 1.00 0.00 O ATOM 348 CB GLU A 19 3.413 -2.087 2.445 1.00 0.00 C ATOM 349 CG GLU A 19 2.662 -1.399 3.590 1.00 0.00 C ATOM 350 CD GLU A 19 1.920 -2.441 4.427 1.00 0.00 C ATOM 351 OE1 GLU A 19 2.569 -3.108 5.215 1.00 0.00 O ATOM 352 OE2 GLU A 19 0.715 -2.554 4.269 1.00 0.00 O ATOM 0 H GLU A 19 2.459 -0.384 1.039 1.00 0.00 H new ATOM 0 HA GLU A 19 5.002 -0.591 2.488 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.704 -2.488 1.720 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.989 -2.930 2.828 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.363 -0.849 4.217 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.956 -0.673 3.188 1.00 0.00 H new ATOM 359 N ALA A 20 4.768 -2.039 -0.444 1.00 0.00 N ATOM 360 CA ALA A 20 5.601 -2.711 -1.497 1.00 0.00 C ATOM 361 C ALA A 20 6.762 -1.811 -1.959 1.00 0.00 C ATOM 362 O ALA A 20 7.714 -2.296 -2.543 1.00 0.00 O ATOM 363 CB ALA A 20 4.647 -2.993 -2.662 1.00 0.00 C ATOM 0 H ALA A 20 3.815 -1.818 -0.732 1.00 0.00 H new ATOM 0 HA ALA A 20 6.057 -3.623 -1.111 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.192 -3.485 -3.468 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.839 -3.641 -2.322 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.230 -2.054 -3.026 1.00 0.00 H new ATOM 369 N HIS A 21 6.698 -0.522 -1.706 1.00 0.00 N ATOM 370 CA HIS A 21 7.799 0.397 -2.131 1.00 0.00 C ATOM 371 C HIS A 21 8.681 0.773 -0.930 1.00 0.00 C ATOM 372 O HIS A 21 9.889 0.787 -1.047 1.00 0.00 O ATOM 373 CB HIS A 21 7.104 1.634 -2.713 1.00 0.00 C ATOM 374 CG HIS A 21 6.619 1.342 -4.111 1.00 0.00 C ATOM 375 ND1 HIS A 21 5.434 1.862 -4.603 1.00 0.00 N ATOM 376 CD2 HIS A 21 7.145 0.584 -5.131 1.00 0.00 C ATOM 377 CE1 HIS A 21 5.284 1.417 -5.863 1.00 0.00 C ATOM 378 NE2 HIS A 21 6.300 0.635 -6.236 1.00 0.00 N ATOM 0 H HIS A 21 5.925 -0.068 -1.220 1.00 0.00 H new ATOM 0 HA HIS A 21 8.457 -0.070 -2.864 1.00 0.00 H new ATOM 0 HB2 HIS A 21 6.264 1.921 -2.080 1.00 0.00 H new ATOM 0 HB3 HIS A 21 7.795 2.477 -2.727 1.00 0.00 H new ATOM 0 HD2 HIS A 21 8.073 0.033 -5.082 1.00 0.00 H new ATOM 0 HE1 HIS A 21 4.444 1.662 -6.496 1.00 0.00 H new ATOM 0 HE2 HIS A 21 6.429 0.174 -7.137 1.00 0.00 H new ATOM 386 N LEU A 22 8.094 1.075 0.211 1.00 0.00 N ATOM 387 CA LEU A 22 8.902 1.454 1.422 1.00 0.00 C ATOM 388 C LEU A 22 9.916 0.358 1.787 1.00 0.00 C ATOM 389 O LEU A 22 11.050 0.656 2.110 1.00 0.00 O ATOM 390 CB LEU A 22 7.899 1.651 2.567 1.00 0.00 C ATOM 391 CG LEU A 22 7.876 3.126 2.984 1.00 0.00 C ATOM 392 CD1 LEU A 22 6.725 3.847 2.278 1.00 0.00 C ATOM 393 CD2 LEU A 22 7.680 3.228 4.500 1.00 0.00 C ATOM 0 H LEU A 22 7.084 1.075 0.355 1.00 0.00 H new ATOM 0 HA LEU A 22 9.477 2.360 1.229 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.904 1.337 2.250 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.175 1.027 3.417 1.00 0.00 H new ATOM 0 HG LEU A 22 8.822 3.590 2.704 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.713 4.895 2.578 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.861 3.780 1.199 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.779 3.380 2.554 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.664 4.277 4.795 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.736 2.759 4.777 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.500 2.721 5.008 1.00 0.00 H new ATOM 405 N GLN A 23 9.521 -0.896 1.733 1.00 0.00 N ATOM 406 CA GLN A 23 10.472 -2.007 2.075 1.00 0.00 C ATOM 407 C GLN A 23 11.611 -2.085 1.046 1.00 0.00 C ATOM 408 O GLN A 23 12.706 -2.521 1.357 1.00 0.00 O ATOM 409 CB GLN A 23 9.632 -3.291 2.083 1.00 0.00 C ATOM 410 CG GLN A 23 9.196 -3.627 3.517 1.00 0.00 C ATOM 411 CD GLN A 23 8.375 -2.474 4.111 1.00 0.00 C ATOM 412 OE1 GLN A 23 7.182 -2.393 3.903 1.00 0.00 O ATOM 413 NE2 GLN A 23 8.968 -1.572 4.848 1.00 0.00 N ATOM 0 H GLN A 23 8.583 -1.197 1.467 1.00 0.00 H new ATOM 0 HA GLN A 23 10.949 -1.847 3.042 1.00 0.00 H new ATOM 0 HB2 GLN A 23 8.755 -3.165 1.448 1.00 0.00 H new ATOM 0 HB3 GLN A 23 10.211 -4.116 1.668 1.00 0.00 H new ATOM 0 HG2 GLN A 23 8.604 -4.542 3.519 1.00 0.00 H new ATOM 0 HG3 GLN A 23 10.073 -3.814 4.136 1.00 0.00 H new ATOM 0 HE21 GLN A 23 9.970 -1.637 5.025 1.00 0.00 H new ATOM 0 HE22 GLN A 23 8.428 -0.803 5.246 1.00 0.00 H new ATOM 422 N VAL A 24 11.352 -1.653 -0.162 1.00 0.00 N ATOM 423 CA VAL A 24 12.395 -1.672 -1.236 1.00 0.00 C ATOM 424 C VAL A 24 12.871 -0.227 -1.494 1.00 0.00 C ATOM 425 O VAL A 24 13.069 0.183 -2.625 1.00 0.00 O ATOM 426 CB VAL A 24 11.700 -2.275 -2.473 1.00 0.00 C ATOM 427 CG1 VAL A 24 12.742 -2.617 -3.543 1.00 0.00 C ATOM 428 CG2 VAL A 24 10.951 -3.561 -2.094 1.00 0.00 C ATOM 0 H VAL A 24 10.448 -1.282 -0.455 1.00 0.00 H new ATOM 0 HA VAL A 24 13.275 -2.258 -0.971 1.00 0.00 H new ATOM 0 HB VAL A 24 10.994 -1.540 -2.858 1.00 0.00 H new ATOM 0 HG11 VAL A 24 12.243 -3.043 -4.414 1.00 0.00 H new ATOM 0 HG12 VAL A 24 13.274 -1.712 -3.836 1.00 0.00 H new ATOM 0 HG13 VAL A 24 13.452 -3.341 -3.142 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.466 -3.974 -2.979 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.657 -4.289 -1.694 1.00 0.00 H new ATOM 0 HG23 VAL A 24 10.198 -3.334 -1.340 1.00 0.00 H new ATOM 438 N TRP A 25 13.051 0.550 -0.442 1.00 0.00 N ATOM 439 CA TRP A 25 13.507 1.972 -0.600 1.00 0.00 C ATOM 440 C TRP A 25 14.139 2.525 0.694 1.00 0.00 C ATOM 441 O TRP A 25 15.097 3.274 0.626 1.00 0.00 O ATOM 442 CB TRP A 25 12.245 2.766 -0.958 1.00 0.00 C ATOM 443 CG TRP A 25 12.615 3.984 -1.745 1.00 0.00 C ATOM 444 CD1 TRP A 25 12.593 4.070 -3.096 1.00 0.00 C ATOM 445 CD2 TRP A 25 13.058 5.286 -1.260 1.00 0.00 C ATOM 446 NE1 TRP A 25 12.995 5.339 -3.471 1.00 0.00 N ATOM 447 CE2 TRP A 25 13.293 6.126 -2.376 1.00 0.00 C ATOM 448 CE3 TRP A 25 13.277 5.813 0.025 1.00 0.00 C ATOM 449 CZ2 TRP A 25 13.729 7.443 -2.218 1.00 0.00 C ATOM 450 CZ3 TRP A 25 13.716 7.135 0.186 1.00 0.00 C ATOM 451 CH2 TRP A 25 13.942 7.949 -0.932 1.00 0.00 C ATOM 0 H TRP A 25 12.900 0.255 0.523 1.00 0.00 H new ATOM 0 HA TRP A 25 14.279 2.048 -1.365 1.00 0.00 H new ATOM 0 HB2 TRP A 25 11.564 2.142 -1.537 1.00 0.00 H new ATOM 0 HB3 TRP A 25 11.717 3.056 -0.049 1.00 0.00 H new ATOM 0 HD1 TRP A 25 12.308 3.277 -3.771 1.00 0.00 H new ATOM 0 HE1 TRP A 25 13.063 5.655 -4.438 1.00 0.00 H new ATOM 0 HE3 TRP A 25 13.106 5.195 0.894 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 13.901 8.067 -3.083 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 13.881 7.528 1.178 1.00 0.00 H new ATOM 0 HH2 TRP A 25 14.280 8.966 -0.801 1.00 0.00 H new ATOM 462 N ILE A 26 13.617 2.180 1.857 1.00 0.00 N ATOM 463 CA ILE A 26 14.186 2.696 3.153 1.00 0.00 C ATOM 464 C ILE A 26 15.686 2.345 3.307 1.00 0.00 C ATOM 465 O ILE A 26 16.071 1.201 3.144 1.00 0.00 O ATOM 466 CB ILE A 26 13.331 2.055 4.266 1.00 0.00 C ATOM 467 CG1 ILE A 26 13.716 2.649 5.629 1.00 0.00 C ATOM 468 CG2 ILE A 26 13.520 0.531 4.309 1.00 0.00 C ATOM 469 CD1 ILE A 26 12.696 3.719 6.029 1.00 0.00 C ATOM 0 H ILE A 26 12.815 1.558 1.963 1.00 0.00 H new ATOM 0 HA ILE A 26 14.145 3.784 3.197 1.00 0.00 H new ATOM 0 HB ILE A 26 12.285 2.269 4.047 1.00 0.00 H new ATOM 0 HG12 ILE A 26 13.749 1.863 6.384 1.00 0.00 H new ATOM 0 HG13 ILE A 26 14.714 3.084 5.579 1.00 0.00 H new ATOM 0 HG21 ILE A 26 12.904 0.110 5.104 1.00 0.00 H new ATOM 0 HG22 ILE A 26 13.223 0.100 3.353 1.00 0.00 H new ATOM 0 HG23 ILE A 26 14.568 0.300 4.501 1.00 0.00 H new ATOM 0 HD11 ILE A 26 12.970 4.140 6.996 1.00 0.00 H new ATOM 0 HD12 ILE A 26 12.685 4.510 5.279 1.00 0.00 H new ATOM 0 HD13 ILE A 26 11.705 3.270 6.097 1.00 0.00 H new