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 90:sc=0.000665 USER MOD Single : A 21 HIS : no HD1:sc= -0.0931 X(o=-0.093,f=-0.0027) USER MOD Single : A 23 GLN : amide:sc= -0.284 X(o=-0.28,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 114 N LEU A 7 -14.135 2.913 -2.909 1.00 0.00 N ATOM 115 CA LEU A 7 -12.954 3.559 -2.252 1.00 0.00 C ATOM 116 C LEU A 7 -12.259 2.551 -1.322 1.00 0.00 C ATOM 117 O LEU A 7 -11.047 2.557 -1.204 1.00 0.00 O ATOM 118 CB LEU A 7 -13.507 4.749 -1.453 1.00 0.00 C ATOM 119 CG LEU A 7 -12.537 5.934 -1.545 1.00 0.00 C ATOM 120 CD1 LEU A 7 -13.289 7.239 -1.278 1.00 0.00 C ATOM 121 CD2 LEU A 7 -11.425 5.769 -0.503 1.00 0.00 C ATOM 0 HA LEU A 7 -12.214 3.891 -2.981 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -14.484 5.036 -1.841 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -13.649 4.464 -0.411 1.00 0.00 H new ATOM 0 HG LEU A 7 -12.102 5.963 -2.544 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.596 8.078 -1.344 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -14.079 7.361 -2.018 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -13.728 7.209 -0.281 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.736 6.611 -0.569 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -11.863 5.736 0.495 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -10.884 4.842 -0.692 1.00 0.00 H new ATOM 133 N ILE A 8 -13.015 1.684 -0.676 1.00 0.00 N ATOM 134 CA ILE A 8 -12.403 0.665 0.241 1.00 0.00 C ATOM 135 C ILE A 8 -11.521 -0.283 -0.589 1.00 0.00 C ATOM 136 O ILE A 8 -10.417 -0.609 -0.190 1.00 0.00 O ATOM 137 CB ILE A 8 -13.575 -0.086 0.907 1.00 0.00 C ATOM 138 CG1 ILE A 8 -14.362 0.879 1.810 1.00 0.00 C ATOM 139 CG2 ILE A 8 -13.043 -1.240 1.767 1.00 0.00 C ATOM 140 CD1 ILE A 8 -15.591 0.175 2.398 1.00 0.00 C ATOM 0 H ILE A 8 -14.032 1.641 -0.747 1.00 0.00 H new ATOM 0 HA ILE A 8 -11.771 1.116 1.006 1.00 0.00 H new ATOM 0 HB ILE A 8 -14.224 -0.481 0.125 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -13.721 1.239 2.615 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -14.674 1.752 1.236 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -13.879 -1.763 2.232 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -12.485 -1.934 1.139 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -12.387 -0.844 2.542 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -16.138 0.870 3.035 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -16.239 -0.163 1.589 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -15.271 -0.683 2.989 1.00 0.00 H new ATOM 152 N TRP A 9 -11.998 -0.710 -1.741 1.00 0.00 N ATOM 153 CA TRP A 9 -11.196 -1.626 -2.622 1.00 0.00 C ATOM 154 C TRP A 9 -9.887 -0.929 -3.036 1.00 0.00 C ATOM 155 O TRP A 9 -8.829 -1.532 -3.028 1.00 0.00 O ATOM 156 CB TRP A 9 -12.074 -1.894 -3.855 1.00 0.00 C ATOM 157 CG TRP A 9 -12.658 -3.271 -3.792 1.00 0.00 C ATOM 158 CD1 TRP A 9 -13.751 -3.625 -3.074 1.00 0.00 C ATOM 159 CD2 TRP A 9 -12.203 -4.482 -4.464 1.00 0.00 C ATOM 160 NE1 TRP A 9 -13.993 -4.975 -3.263 1.00 0.00 N ATOM 161 CE2 TRP A 9 -13.067 -5.548 -4.111 1.00 0.00 C ATOM 162 CE3 TRP A 9 -11.135 -4.757 -5.337 1.00 0.00 C ATOM 163 CZ2 TRP A 9 -12.876 -6.839 -4.607 1.00 0.00 C ATOM 164 CZ3 TRP A 9 -10.941 -6.053 -5.838 1.00 0.00 C ATOM 165 CH2 TRP A 9 -11.808 -7.092 -5.474 1.00 0.00 C ATOM 0 H TRP A 9 -12.916 -0.460 -2.110 1.00 0.00 H new ATOM 0 HA TRP A 9 -10.930 -2.554 -2.115 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -12.874 -1.155 -3.907 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -11.480 -1.785 -4.763 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -14.338 -2.962 -2.455 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -14.762 -5.484 -2.828 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -10.459 -3.965 -5.624 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -13.548 -7.636 -4.324 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -10.118 -6.251 -6.509 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -11.652 -8.087 -5.863 1.00 0.00 H new ATOM 176 N TRP A 10 -9.961 0.338 -3.389 1.00 0.00 N ATOM 177 CA TRP A 10 -8.734 1.100 -3.798 1.00 0.00 C ATOM 178 C TRP A 10 -7.748 1.172 -2.621 1.00 0.00 C ATOM 179 O TRP A 10 -6.552 1.020 -2.801 1.00 0.00 O ATOM 180 CB TRP A 10 -9.219 2.504 -4.186 1.00 0.00 C ATOM 181 CG TRP A 10 -9.249 2.634 -5.677 1.00 0.00 C ATOM 182 CD1 TRP A 10 -10.362 2.564 -6.443 1.00 0.00 C ATOM 183 CD2 TRP A 10 -8.136 2.854 -6.593 1.00 0.00 C ATOM 184 NE1 TRP A 10 -10.005 2.730 -7.770 1.00 0.00 N ATOM 185 CE2 TRP A 10 -8.644 2.911 -7.913 1.00 0.00 C ATOM 186 CE3 TRP A 10 -6.751 3.010 -6.407 1.00 0.00 C ATOM 187 CZ2 TRP A 10 -7.804 3.115 -9.011 1.00 0.00 C ATOM 188 CZ3 TRP A 10 -5.906 3.214 -7.507 1.00 0.00 C ATOM 189 CH2 TRP A 10 -6.429 3.267 -8.806 1.00 0.00 C ATOM 0 H TRP A 10 -10.826 0.879 -3.411 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.214 0.621 -4.628 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.213 2.682 -3.776 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -8.558 3.258 -3.759 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.366 2.405 -6.078 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -10.666 2.720 -8.547 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.336 2.972 -5.411 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -8.213 3.155 -10.010 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.844 3.331 -7.352 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.771 3.425 -9.648 1.00 0.00 H new ATOM 200 N LEU A 11 -8.243 1.394 -1.423 1.00 0.00 N ATOM 201 CA LEU A 11 -7.348 1.468 -0.222 1.00 0.00 C ATOM 202 C LEU A 11 -6.669 0.111 0.013 1.00 0.00 C ATOM 203 O LEU A 11 -5.501 0.058 0.344 1.00 0.00 O ATOM 204 CB LEU A 11 -8.255 1.841 0.963 1.00 0.00 C ATOM 205 CG LEU A 11 -8.070 3.317 1.348 1.00 0.00 C ATOM 206 CD1 LEU A 11 -6.660 3.544 1.902 1.00 0.00 C ATOM 207 CD2 LEU A 11 -8.286 4.216 0.124 1.00 0.00 C ATOM 0 H LEU A 11 -9.235 1.528 -1.226 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.555 2.204 -0.353 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.297 1.657 0.701 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.024 1.206 1.818 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.804 3.569 2.113 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.540 4.593 2.172 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.512 2.923 2.785 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.924 3.278 1.144 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.152 5.259 0.411 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.564 3.957 -0.650 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.296 4.072 -0.260 1.00 0.00 H new ATOM 219 N GLN A 12 -7.387 -0.980 -0.167 1.00 0.00 N ATOM 220 CA GLN A 12 -6.777 -2.338 0.032 1.00 0.00 C ATOM 221 C GLN A 12 -5.696 -2.579 -1.038 1.00 0.00 C ATOM 222 O GLN A 12 -4.705 -3.239 -0.786 1.00 0.00 O ATOM 223 CB GLN A 12 -7.930 -3.344 -0.107 1.00 0.00 C ATOM 224 CG GLN A 12 -7.766 -4.461 0.930 1.00 0.00 C ATOM 225 CD GLN A 12 -9.124 -4.805 1.552 1.00 0.00 C ATOM 226 OE1 GLN A 12 -9.394 -4.456 2.683 1.00 0.00 O ATOM 227 NE2 GLN A 12 -9.998 -5.485 0.859 1.00 0.00 N ATOM 0 H GLN A 12 -8.369 -0.986 -0.443 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.295 -2.436 1.005 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.886 -2.839 0.035 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.939 -3.766 -1.112 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -7.339 -5.346 0.458 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -7.070 -4.147 1.708 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.776 -5.781 -0.092 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.902 -5.720 1.269 1.00 0.00 H new ATOM 236 N TYR A 13 -5.878 -2.034 -2.220 1.00 0.00 N ATOM 237 CA TYR A 13 -4.865 -2.207 -3.307 1.00 0.00 C ATOM 238 C TYR A 13 -3.671 -1.286 -3.016 1.00 0.00 C ATOM 239 O TYR A 13 -2.525 -1.670 -3.177 1.00 0.00 O ATOM 240 CB TYR A 13 -5.566 -1.789 -4.608 1.00 0.00 C ATOM 241 CG TYR A 13 -5.726 -2.987 -5.512 1.00 0.00 C ATOM 242 CD1 TYR A 13 -4.594 -3.609 -6.055 1.00 0.00 C ATOM 243 CD2 TYR A 13 -7.004 -3.476 -5.810 1.00 0.00 C ATOM 244 CE1 TYR A 13 -4.741 -4.719 -6.893 1.00 0.00 C ATOM 245 CE2 TYR A 13 -7.150 -4.585 -6.649 1.00 0.00 C ATOM 246 CZ TYR A 13 -6.018 -5.206 -7.191 1.00 0.00 C ATOM 247 OH TYR A 13 -6.160 -6.300 -8.019 1.00 0.00 O ATOM 0 H TYR A 13 -6.691 -1.474 -2.477 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.496 -3.230 -3.379 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.542 -1.359 -4.384 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.985 -1.017 -5.112 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.608 -3.231 -5.827 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.877 -2.997 -5.392 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.869 -5.200 -7.310 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.135 -4.962 -6.879 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.112 -6.510 -8.123 1.00 0.00 H new ATOM 257 N PHE A 14 -3.945 -0.074 -2.583 1.00 0.00 N ATOM 258 CA PHE A 14 -2.856 0.898 -2.268 1.00 0.00 C ATOM 259 C PHE A 14 -2.115 0.499 -0.985 1.00 0.00 C ATOM 260 O PHE A 14 -0.922 0.698 -0.897 1.00 0.00 O ATOM 261 CB PHE A 14 -3.539 2.259 -2.099 1.00 0.00 C ATOM 262 CG PHE A 14 -2.511 3.357 -2.252 1.00 0.00 C ATOM 263 CD1 PHE A 14 -2.082 3.744 -3.528 1.00 0.00 C ATOM 264 CD2 PHE A 14 -1.985 3.985 -1.116 1.00 0.00 C ATOM 265 CE1 PHE A 14 -1.128 4.758 -3.668 1.00 0.00 C ATOM 266 CE2 PHE A 14 -1.031 4.999 -1.257 1.00 0.00 C ATOM 267 CZ PHE A 14 -0.601 5.386 -2.532 1.00 0.00 C ATOM 0 H PHE A 14 -4.889 0.282 -2.434 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.109 0.922 -3.062 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.328 2.378 -2.842 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -4.012 2.322 -1.119 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -2.488 3.260 -4.404 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.315 3.687 -0.132 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.798 5.057 -4.652 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.626 5.484 -0.381 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.136 6.168 -2.640 1.00 0.00 H new ATOM 277 N ILE A 15 -2.790 -0.059 0.002 1.00 0.00 N ATOM 278 CA ILE A 15 -2.087 -0.462 1.267 1.00 0.00 C ATOM 279 C ILE A 15 -0.957 -1.465 0.961 1.00 0.00 C ATOM 280 O ILE A 15 0.057 -1.466 1.631 1.00 0.00 O ATOM 281 CB ILE A 15 -3.161 -1.057 2.207 1.00 0.00 C ATOM 282 CG1 ILE A 15 -2.656 -0.999 3.653 1.00 0.00 C ATOM 283 CG2 ILE A 15 -3.477 -2.515 1.853 1.00 0.00 C ATOM 284 CD1 ILE A 15 -2.718 0.440 4.175 1.00 0.00 C ATOM 0 H ILE A 15 -3.792 -0.251 -0.016 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.609 0.391 1.748 1.00 0.00 H new ATOM 0 HB ILE A 15 -4.071 -0.469 2.091 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.261 -1.649 4.284 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.632 -1.369 3.704 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.236 -2.899 2.535 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.848 -2.569 0.830 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.572 -3.116 1.942 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.357 0.470 5.203 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.093 1.080 3.552 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.748 0.795 4.142 1.00 0.00 H new ATOM 296 N THR A 16 -1.123 -2.301 -0.043 1.00 0.00 N ATOM 297 CA THR A 16 -0.055 -3.291 -0.394 1.00 0.00 C ATOM 298 C THR A 16 1.021 -2.581 -1.225 1.00 0.00 C ATOM 299 O THR A 16 2.200 -2.680 -0.938 1.00 0.00 O ATOM 300 CB THR A 16 -0.746 -4.392 -1.215 1.00 0.00 C ATOM 301 OG1 THR A 16 -1.830 -4.938 -0.472 1.00 0.00 O ATOM 302 CG2 THR A 16 0.254 -5.504 -1.545 1.00 0.00 C ATOM 0 H THR A 16 -1.954 -2.338 -0.633 1.00 0.00 H new ATOM 0 HA THR A 16 0.427 -3.717 0.486 1.00 0.00 H new ATOM 0 HB THR A 16 -1.122 -3.958 -2.142 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.646 -4.429 -0.661 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.244 -6.280 -2.127 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.080 -5.090 -2.123 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.638 -5.934 -0.620 1.00 0.00 H new ATOM 310 N ARG A 17 0.612 -1.864 -2.250 1.00 0.00 N ATOM 311 CA ARG A 17 1.590 -1.130 -3.118 1.00 0.00 C ATOM 312 C ARG A 17 2.354 -0.090 -2.287 1.00 0.00 C ATOM 313 O ARG A 17 3.556 0.045 -2.427 1.00 0.00 O ATOM 314 CB ARG A 17 0.748 -0.468 -4.214 1.00 0.00 C ATOM 315 CG ARG A 17 0.341 -1.530 -5.239 1.00 0.00 C ATOM 316 CD ARG A 17 -0.453 -0.886 -6.378 1.00 0.00 C ATOM 317 NE ARG A 17 -0.582 -1.957 -7.410 1.00 0.00 N ATOM 318 CZ ARG A 17 0.341 -2.103 -8.328 1.00 0.00 C ATOM 319 NH1 ARG A 17 0.409 -1.254 -9.323 1.00 0.00 N ATOM 320 NH2 ARG A 17 1.192 -3.096 -8.249 1.00 0.00 N ATOM 0 H ARG A 17 -0.365 -1.756 -2.523 1.00 0.00 H new ATOM 0 HA ARG A 17 2.341 -1.791 -3.550 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.138 -0.005 -3.780 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.317 0.325 -4.699 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.229 -2.021 -5.637 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.260 -2.300 -4.756 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -1.431 -0.547 -6.036 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.065 -0.014 -6.777 1.00 0.00 H new ATOM 0 HE ARG A 17 -1.392 -2.577 -7.400 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.255 -0.482 -9.381 1.00 0.00 H new ATOM 0 HH12 ARG A 17 1.126 -1.365 -10.040 1.00 0.00 H new ATOM 0 HH21 ARG A 17 1.136 -3.755 -7.473 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.911 -3.210 -8.964 1.00 0.00 H new ATOM 334 N ALA A 18 1.673 0.630 -1.420 1.00 0.00 N ATOM 335 CA ALA A 18 2.354 1.655 -0.564 1.00 0.00 C ATOM 336 C ALA A 18 3.393 0.974 0.341 1.00 0.00 C ATOM 337 O ALA A 18 4.460 1.512 0.561 1.00 0.00 O ATOM 338 CB ALA A 18 1.252 2.307 0.277 1.00 0.00 C ATOM 0 H ALA A 18 0.667 0.549 -1.270 1.00 0.00 H new ATOM 0 HA ALA A 18 2.881 2.397 -1.164 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.690 3.067 0.924 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.518 2.771 -0.382 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.763 1.548 0.888 1.00 0.00 H new ATOM 344 N GLU A 19 3.091 -0.204 0.855 1.00 0.00 N ATOM 345 CA GLU A 19 4.066 -0.929 1.738 1.00 0.00 C ATOM 346 C GLU A 19 5.375 -1.162 0.964 1.00 0.00 C ATOM 347 O GLU A 19 6.454 -0.941 1.484 1.00 0.00 O ATOM 348 CB GLU A 19 3.390 -2.258 2.097 1.00 0.00 C ATOM 349 CG GLU A 19 4.197 -2.991 3.176 1.00 0.00 C ATOM 350 CD GLU A 19 4.424 -4.442 2.744 1.00 0.00 C ATOM 351 OE1 GLU A 19 3.571 -5.266 3.027 1.00 0.00 O ATOM 352 OE2 GLU A 19 5.449 -4.703 2.134 1.00 0.00 O ATOM 0 H GLU A 19 2.209 -0.692 0.699 1.00 0.00 H new ATOM 0 HA GLU A 19 4.317 -0.367 2.638 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.377 -2.074 2.453 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.306 -2.883 1.208 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.154 -2.492 3.332 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.664 -2.962 4.127 1.00 0.00 H new ATOM 359 N ALA A 20 5.274 -1.592 -0.277 1.00 0.00 N ATOM 360 CA ALA A 20 6.494 -1.832 -1.115 1.00 0.00 C ATOM 361 C ALA A 20 7.206 -0.496 -1.388 1.00 0.00 C ATOM 362 O ALA A 20 8.421 -0.429 -1.382 1.00 0.00 O ATOM 363 CB ALA A 20 5.986 -2.456 -2.418 1.00 0.00 C ATOM 0 H ALA A 20 4.390 -1.788 -0.746 1.00 0.00 H new ATOM 0 HA ALA A 20 7.213 -2.486 -0.621 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.830 -2.657 -3.078 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.468 -3.389 -2.197 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.299 -1.766 -2.908 1.00 0.00 H new ATOM 369 N HIS A 21 6.455 0.563 -1.613 1.00 0.00 N ATOM 370 CA HIS A 21 7.070 1.909 -1.873 1.00 0.00 C ATOM 371 C HIS A 21 7.895 2.351 -0.652 1.00 0.00 C ATOM 372 O HIS A 21 8.934 2.966 -0.789 1.00 0.00 O ATOM 373 CB HIS A 21 5.899 2.875 -2.100 1.00 0.00 C ATOM 374 CG HIS A 21 5.540 2.916 -3.560 1.00 0.00 C ATOM 375 ND1 HIS A 21 6.340 3.541 -4.503 1.00 0.00 N ATOM 376 CD2 HIS A 21 4.465 2.416 -4.254 1.00 0.00 C ATOM 377 CE1 HIS A 21 5.741 3.401 -5.700 1.00 0.00 C ATOM 378 NE2 HIS A 21 4.595 2.723 -5.605 1.00 0.00 N ATOM 0 H HIS A 21 5.435 0.551 -1.627 1.00 0.00 H new ATOM 0 HA HIS A 21 7.738 1.887 -2.734 1.00 0.00 H new ATOM 0 HB2 HIS A 21 5.036 2.558 -1.514 1.00 0.00 H new ATOM 0 HB3 HIS A 21 6.169 3.873 -1.755 1.00 0.00 H new ATOM 0 HD2 HIS A 21 3.643 1.868 -3.817 1.00 0.00 H new ATOM 0 HE1 HIS A 21 6.139 3.790 -6.625 1.00 0.00 H new ATOM 0 HE2 HIS A 21 3.953 2.482 -6.360 1.00 0.00 H new ATOM 386 N LEU A 22 7.431 2.028 0.537 1.00 0.00 N ATOM 387 CA LEU A 22 8.164 2.404 1.789 1.00 0.00 C ATOM 388 C LEU A 22 9.448 1.567 1.936 1.00 0.00 C ATOM 389 O LEU A 22 10.413 2.014 2.526 1.00 0.00 O ATOM 390 CB LEU A 22 7.186 2.096 2.932 1.00 0.00 C ATOM 391 CG LEU A 22 7.606 2.834 4.209 1.00 0.00 C ATOM 392 CD1 LEU A 22 6.359 3.252 4.992 1.00 0.00 C ATOM 393 CD2 LEU A 22 8.459 1.909 5.083 1.00 0.00 C ATOM 0 H LEU A 22 6.564 1.513 0.692 1.00 0.00 H new ATOM 0 HA LEU A 22 8.471 3.450 1.784 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.177 2.395 2.647 1.00 0.00 H new ATOM 0 HB3 LEU A 22 7.160 1.022 3.117 1.00 0.00 H new ATOM 0 HG LEU A 22 8.184 3.717 3.938 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.658 3.776 5.900 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.747 3.912 4.377 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.783 2.366 5.258 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.756 2.437 5.990 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.880 1.025 5.351 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.349 1.606 4.532 1.00 0.00 H new ATOM 405 N GLN A 23 9.464 0.362 1.405 1.00 0.00 N ATOM 406 CA GLN A 23 10.682 -0.507 1.516 1.00 0.00 C ATOM 407 C GLN A 23 11.712 -0.221 0.402 1.00 0.00 C ATOM 408 O GLN A 23 12.542 -1.061 0.102 1.00 0.00 O ATOM 409 CB GLN A 23 10.162 -1.950 1.423 1.00 0.00 C ATOM 410 CG GLN A 23 9.428 -2.341 2.715 1.00 0.00 C ATOM 411 CD GLN A 23 10.357 -2.178 3.926 1.00 0.00 C ATOM 412 OE1 GLN A 23 11.352 -2.865 4.042 1.00 0.00 O ATOM 413 NE2 GLN A 23 10.073 -1.289 4.838 1.00 0.00 N ATOM 0 H GLN A 23 8.683 -0.056 0.899 1.00 0.00 H new ATOM 0 HA GLN A 23 11.209 -0.316 2.451 1.00 0.00 H new ATOM 0 HB2 GLN A 23 9.488 -2.046 0.572 1.00 0.00 H new ATOM 0 HB3 GLN A 23 10.994 -2.632 1.250 1.00 0.00 H new ATOM 0 HG2 GLN A 23 8.543 -1.718 2.841 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.085 -3.373 2.648 1.00 0.00 H new ATOM 0 HE21 GLN A 23 9.238 -0.710 4.744 1.00 0.00 H new ATOM 0 HE22 GLN A 23 10.686 -1.173 5.645 1.00 0.00 H new ATOM 422 N VAL A 24 11.684 0.948 -0.200 1.00 0.00 N ATOM 423 CA VAL A 24 12.672 1.281 -1.277 1.00 0.00 C ATOM 424 C VAL A 24 13.607 2.421 -0.819 1.00 0.00 C ATOM 425 O VAL A 24 14.244 3.072 -1.627 1.00 0.00 O ATOM 426 CB VAL A 24 11.813 1.670 -2.494 1.00 0.00 C ATOM 427 CG1 VAL A 24 11.367 3.137 -2.417 1.00 0.00 C ATOM 428 CG2 VAL A 24 12.621 1.453 -3.776 1.00 0.00 C ATOM 0 H VAL A 24 11.015 1.688 0.011 1.00 0.00 H new ATOM 0 HA VAL A 24 13.333 0.449 -1.520 1.00 0.00 H new ATOM 0 HB VAL A 24 10.922 1.042 -2.498 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.762 3.380 -3.291 1.00 0.00 H new ATOM 0 HG12 VAL A 24 10.777 3.291 -1.513 1.00 0.00 H new ATOM 0 HG13 VAL A 24 12.244 3.783 -2.392 1.00 0.00 H new ATOM 0 HG21 VAL A 24 12.015 1.728 -4.639 1.00 0.00 H new ATOM 0 HG22 VAL A 24 13.518 2.072 -3.750 1.00 0.00 H new ATOM 0 HG23 VAL A 24 12.907 0.404 -3.853 1.00 0.00 H new ATOM 438 N TRP A 25 13.692 2.657 0.472 1.00 0.00 N ATOM 439 CA TRP A 25 14.575 3.738 1.009 1.00 0.00 C ATOM 440 C TRP A 25 15.949 3.153 1.360 1.00 0.00 C ATOM 441 O TRP A 25 16.970 3.715 1.009 1.00 0.00 O ATOM 442 CB TRP A 25 13.861 4.249 2.269 1.00 0.00 C ATOM 443 CG TRP A 25 14.243 5.670 2.547 1.00 0.00 C ATOM 444 CD1 TRP A 25 15.510 6.132 2.677 1.00 0.00 C ATOM 445 CD2 TRP A 25 13.369 6.822 2.736 1.00 0.00 C ATOM 446 NE1 TRP A 25 15.468 7.490 2.930 1.00 0.00 N ATOM 447 CE2 TRP A 25 14.172 7.963 2.976 1.00 0.00 C ATOM 448 CE3 TRP A 25 11.973 6.985 2.722 1.00 0.00 C ATOM 449 CZ2 TRP A 25 13.607 9.222 3.195 1.00 0.00 C ATOM 450 CZ3 TRP A 25 11.402 8.247 2.941 1.00 0.00 C ATOM 451 CH2 TRP A 25 12.216 9.363 3.176 1.00 0.00 C ATOM 0 H TRP A 25 13.178 2.137 1.183 1.00 0.00 H new ATOM 0 HA TRP A 25 14.741 4.541 0.291 1.00 0.00 H new ATOM 0 HB2 TRP A 25 12.781 4.175 2.138 1.00 0.00 H new ATOM 0 HB3 TRP A 25 14.122 3.622 3.122 1.00 0.00 H new ATOM 0 HD1 TRP A 25 16.407 5.536 2.596 1.00 0.00 H new ATOM 0 HE1 TRP A 25 16.294 8.072 3.066 1.00 0.00 H new ATOM 0 HE3 TRP A 25 11.335 6.132 2.541 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 14.239 10.079 3.377 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 10.328 8.359 2.928 1.00 0.00 H new ATOM 0 HH2 TRP A 25 11.769 10.332 3.342 1.00 0.00 H new ATOM 462 N ILE A 26 15.971 2.034 2.049 1.00 0.00 N ATOM 463 CA ILE A 26 17.269 1.394 2.435 1.00 0.00 C ATOM 464 C ILE A 26 17.964 0.794 1.196 1.00 0.00 C ATOM 465 O ILE A 26 17.344 0.079 0.427 1.00 0.00 O ATOM 466 CB ILE A 26 16.906 0.322 3.486 1.00 0.00 C ATOM 467 CG1 ILE A 26 18.185 -0.193 4.158 1.00 0.00 C ATOM 468 CG2 ILE A 26 16.157 -0.860 2.850 1.00 0.00 C ATOM 469 CD1 ILE A 26 17.844 -0.786 5.528 1.00 0.00 C ATOM 0 H ILE A 26 15.139 1.534 2.362 1.00 0.00 H new ATOM 0 HA ILE A 26 17.979 2.109 2.850 1.00 0.00 H new ATOM 0 HB ILE A 26 16.251 0.784 4.225 1.00 0.00 H new ATOM 0 HG12 ILE A 26 18.658 -0.949 3.531 1.00 0.00 H new ATOM 0 HG13 ILE A 26 18.901 0.621 4.271 1.00 0.00 H new ATOM 0 HG21 ILE A 26 15.918 -1.595 3.619 1.00 0.00 H new ATOM 0 HG22 ILE A 26 15.236 -0.502 2.390 1.00 0.00 H new ATOM 0 HG23 ILE A 26 16.786 -1.322 2.089 1.00 0.00 H new ATOM 0 HD11 ILE A 26 18.754 -1.151 6.003 1.00 0.00 H new ATOM 0 HD12 ILE A 26 17.391 -0.018 6.154 1.00 0.00 H new ATOM 0 HD13 ILE A 26 17.144 -1.612 5.403 1.00 0.00 H new