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 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.0459 X(o=-0.046,f=0.0042) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 114 N LEU A 7 -14.902 3.348 -1.616 1.00 0.00 N ATOM 115 CA LEU A 7 -13.446 3.465 -1.959 1.00 0.00 C ATOM 116 C LEU A 7 -12.584 2.569 -1.045 1.00 0.00 C ATOM 117 O LEU A 7 -11.371 2.579 -1.153 1.00 0.00 O ATOM 118 CB LEU A 7 -13.097 4.943 -1.745 1.00 0.00 C ATOM 119 CG LEU A 7 -13.617 5.783 -2.918 1.00 0.00 C ATOM 120 CD1 LEU A 7 -13.851 7.222 -2.453 1.00 0.00 C ATOM 121 CD2 LEU A 7 -12.586 5.782 -4.052 1.00 0.00 C ATOM 0 HA LEU A 7 -13.250 3.140 -2.981 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -13.535 5.297 -0.812 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -12.017 5.060 -1.654 1.00 0.00 H new ATOM 0 HG LEU A 7 -14.553 5.356 -3.277 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -14.221 7.818 -3.287 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -14.586 7.229 -1.648 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.913 7.645 -2.092 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.959 6.380 -4.884 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -11.649 6.206 -3.692 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -12.416 4.759 -4.388 1.00 0.00 H new ATOM 133 N ILE A 8 -13.189 1.799 -0.157 1.00 0.00 N ATOM 134 CA ILE A 8 -12.404 0.902 0.759 1.00 0.00 C ATOM 135 C ILE A 8 -11.609 -0.109 -0.073 1.00 0.00 C ATOM 136 O ILE A 8 -10.408 -0.225 0.079 1.00 0.00 O ATOM 137 CB ILE A 8 -13.435 0.175 1.638 1.00 0.00 C ATOM 138 CG1 ILE A 8 -14.223 1.189 2.486 1.00 0.00 C ATOM 139 CG2 ILE A 8 -12.736 -0.838 2.556 1.00 0.00 C ATOM 140 CD1 ILE A 8 -13.346 1.781 3.598 1.00 0.00 C ATOM 0 H ILE A 8 -14.200 1.756 -0.030 1.00 0.00 H new ATOM 0 HA ILE A 8 -11.697 1.465 1.369 1.00 0.00 H new ATOM 0 HB ILE A 8 -14.128 -0.358 0.986 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -14.595 1.990 1.847 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -15.093 0.701 2.926 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -13.479 -1.344 3.172 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -12.206 -1.573 1.950 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -12.026 -0.317 3.199 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -13.929 2.494 4.181 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -12.995 0.981 4.250 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -12.490 2.289 3.154 1.00 0.00 H new ATOM 152 N TRP A 9 -12.279 -0.832 -0.945 1.00 0.00 N ATOM 153 CA TRP A 9 -11.577 -1.846 -1.803 1.00 0.00 C ATOM 154 C TRP A 9 -10.430 -1.188 -2.592 1.00 0.00 C ATOM 155 O TRP A 9 -9.374 -1.775 -2.744 1.00 0.00 O ATOM 156 CB TRP A 9 -12.646 -2.413 -2.747 1.00 0.00 C ATOM 157 CG TRP A 9 -12.049 -3.470 -3.627 1.00 0.00 C ATOM 158 CD1 TRP A 9 -12.244 -3.562 -4.963 1.00 0.00 C ATOM 159 CD2 TRP A 9 -11.169 -4.579 -3.267 1.00 0.00 C ATOM 160 NE1 TRP A 9 -11.543 -4.651 -5.444 1.00 0.00 N ATOM 161 CE2 TRP A 9 -10.864 -5.311 -4.440 1.00 0.00 C ATOM 162 CE3 TRP A 9 -10.611 -5.017 -2.051 1.00 0.00 C ATOM 163 CZ2 TRP A 9 -10.036 -6.436 -4.406 1.00 0.00 C ATOM 164 CZ3 TRP A 9 -9.780 -6.145 -2.014 1.00 0.00 C ATOM 165 CH2 TRP A 9 -9.492 -6.853 -3.188 1.00 0.00 C ATOM 0 H TRP A 9 -13.285 -0.763 -1.099 1.00 0.00 H new ATOM 0 HA TRP A 9 -11.125 -2.636 -1.203 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -13.468 -2.833 -2.167 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -13.063 -1.613 -3.358 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -12.849 -2.893 -5.557 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -11.529 -4.933 -6.424 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -10.825 -4.479 -1.139 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -9.818 -6.979 -5.314 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -9.359 -6.471 -1.074 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -8.850 -7.721 -3.152 1.00 0.00 H new ATOM 176 N TRP A 10 -10.623 0.019 -3.080 1.00 0.00 N ATOM 177 CA TRP A 10 -9.533 0.707 -3.845 1.00 0.00 C ATOM 178 C TRP A 10 -8.350 0.979 -2.904 1.00 0.00 C ATOM 179 O TRP A 10 -7.210 0.749 -3.261 1.00 0.00 O ATOM 180 CB TRP A 10 -10.130 2.016 -4.378 1.00 0.00 C ATOM 181 CG TRP A 10 -10.284 1.923 -5.863 1.00 0.00 C ATOM 182 CD1 TRP A 10 -11.454 2.031 -6.534 1.00 0.00 C ATOM 183 CD2 TRP A 10 -9.254 1.705 -6.872 1.00 0.00 C ATOM 184 NE1 TRP A 10 -11.209 1.892 -7.889 1.00 0.00 N ATOM 185 CE2 TRP A 10 -9.868 1.689 -8.148 1.00 0.00 C ATOM 186 CE3 TRP A 10 -7.862 1.519 -6.804 1.00 0.00 C ATOM 187 CZ2 TRP A 10 -9.124 1.497 -9.314 1.00 0.00 C ATOM 188 CZ3 TRP A 10 -7.112 1.326 -7.973 1.00 0.00 C ATOM 189 CH2 TRP A 10 -7.741 1.315 -9.225 1.00 0.00 C ATOM 0 H TRP A 10 -11.486 0.554 -2.981 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.164 0.099 -4.671 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -11.097 2.204 -3.912 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.484 2.855 -4.120 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -12.422 2.198 -6.085 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -11.931 1.934 -8.608 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -7.367 1.525 -5.844 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -9.613 1.489 -10.277 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.043 1.185 -7.908 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -7.157 1.166 -10.121 1.00 0.00 H new ATOM 200 N LEU A 11 -8.620 1.452 -1.703 1.00 0.00 N ATOM 201 CA LEU A 11 -7.519 1.729 -0.720 1.00 0.00 C ATOM 202 C LEU A 11 -6.802 0.415 -0.366 1.00 0.00 C ATOM 203 O LEU A 11 -5.592 0.388 -0.218 1.00 0.00 O ATOM 204 CB LEU A 11 -8.203 2.328 0.517 1.00 0.00 C ATOM 205 CG LEU A 11 -8.346 3.846 0.354 1.00 0.00 C ATOM 206 CD1 LEU A 11 -9.295 4.393 1.424 1.00 0.00 C ATOM 207 CD2 LEU A 11 -6.975 4.513 0.510 1.00 0.00 C ATOM 0 H LEU A 11 -9.559 1.658 -1.363 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.769 2.411 -1.121 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.185 1.875 0.655 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.620 2.103 1.410 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.748 4.062 -0.636 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.394 5.472 1.305 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.273 3.925 1.316 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.894 4.172 2.413 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.080 5.592 0.394 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.573 4.292 1.499 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.295 4.130 -0.251 1.00 0.00 H new ATOM 219 N GLN A 12 -7.542 -0.669 -0.243 1.00 0.00 N ATOM 220 CA GLN A 12 -6.929 -1.998 0.087 1.00 0.00 C ATOM 221 C GLN A 12 -5.970 -2.412 -1.041 1.00 0.00 C ATOM 222 O GLN A 12 -4.921 -2.969 -0.791 1.00 0.00 O ATOM 223 CB GLN A 12 -8.101 -2.985 0.197 1.00 0.00 C ATOM 224 CG GLN A 12 -7.895 -3.910 1.401 1.00 0.00 C ATOM 225 CD GLN A 12 -8.546 -3.298 2.646 1.00 0.00 C ATOM 226 OE1 GLN A 12 -7.906 -2.578 3.386 1.00 0.00 O ATOM 227 NE2 GLN A 12 -9.799 -3.555 2.912 1.00 0.00 N ATOM 0 H GLN A 12 -8.555 -0.686 -0.359 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.354 -1.971 1.013 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -9.038 -2.439 0.303 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -8.178 -3.575 -0.716 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -8.329 -4.889 1.197 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.830 -4.063 1.575 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -10.338 -4.159 2.292 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.238 -3.151 3.740 1.00 0.00 H new ATOM 236 N TYR A 13 -6.322 -2.128 -2.275 1.00 0.00 N ATOM 237 CA TYR A 13 -5.431 -2.485 -3.426 1.00 0.00 C ATOM 238 C TYR A 13 -4.217 -1.538 -3.461 1.00 0.00 C ATOM 239 O TYR A 13 -3.171 -1.890 -3.970 1.00 0.00 O ATOM 240 CB TYR A 13 -6.287 -2.318 -4.689 1.00 0.00 C ATOM 241 CG TYR A 13 -6.227 -3.580 -5.516 1.00 0.00 C ATOM 242 CD1 TYR A 13 -5.025 -3.962 -6.127 1.00 0.00 C ATOM 243 CD2 TYR A 13 -7.373 -4.369 -5.673 1.00 0.00 C ATOM 244 CE1 TYR A 13 -4.970 -5.131 -6.893 1.00 0.00 C ATOM 245 CE2 TYR A 13 -7.318 -5.539 -6.441 1.00 0.00 C ATOM 246 CZ TYR A 13 -6.116 -5.920 -7.051 1.00 0.00 C ATOM 247 OH TYR A 13 -6.062 -7.073 -7.806 1.00 0.00 O ATOM 0 H TYR A 13 -7.192 -1.662 -2.534 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.046 -3.502 -3.344 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.319 -2.101 -4.414 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.928 -1.471 -5.274 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.141 -3.354 -6.006 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.299 -4.075 -5.202 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.043 -5.425 -7.363 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.202 -6.147 -6.563 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.943 -7.502 -7.812 1.00 0.00 H new ATOM 257 N PHE A 14 -4.356 -0.345 -2.922 1.00 0.00 N ATOM 258 CA PHE A 14 -3.224 0.639 -2.910 1.00 0.00 C ATOM 259 C PHE A 14 -2.234 0.333 -1.773 1.00 0.00 C ATOM 260 O PHE A 14 -1.055 0.625 -1.894 1.00 0.00 O ATOM 261 CB PHE A 14 -3.872 2.014 -2.686 1.00 0.00 C ATOM 262 CG PHE A 14 -4.256 2.651 -4.005 1.00 0.00 C ATOM 263 CD1 PHE A 14 -3.352 2.680 -5.077 1.00 0.00 C ATOM 264 CD2 PHE A 14 -5.526 3.220 -4.151 1.00 0.00 C ATOM 265 CE1 PHE A 14 -3.720 3.275 -6.289 1.00 0.00 C ATOM 266 CE2 PHE A 14 -5.893 3.815 -5.363 1.00 0.00 C ATOM 267 CZ PHE A 14 -4.992 3.842 -6.431 1.00 0.00 C ATOM 0 H PHE A 14 -5.215 -0.010 -2.486 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.658 0.597 -3.841 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.757 1.906 -2.059 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -3.180 2.664 -2.151 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -2.371 2.243 -4.967 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.224 3.200 -3.327 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -3.023 3.297 -7.114 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -6.874 4.254 -5.473 1.00 0.00 H new ATOM 0 HZ PHE A 14 -5.277 4.301 -7.366 1.00 0.00 H new ATOM 277 N ILE A 15 -2.700 -0.236 -0.678 1.00 0.00 N ATOM 278 CA ILE A 15 -1.786 -0.554 0.473 1.00 0.00 C ATOM 279 C ILE A 15 -0.616 -1.458 0.039 1.00 0.00 C ATOM 280 O ILE A 15 0.470 -1.342 0.579 1.00 0.00 O ATOM 281 CB ILE A 15 -2.664 -1.212 1.558 1.00 0.00 C ATOM 282 CG1 ILE A 15 -1.968 -1.062 2.917 1.00 0.00 C ATOM 283 CG2 ILE A 15 -2.898 -2.702 1.272 1.00 0.00 C ATOM 284 CD1 ILE A 15 -3.013 -1.061 4.035 1.00 0.00 C ATOM 0 H ILE A 15 -3.676 -0.494 -0.533 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.315 0.350 0.861 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.634 -0.714 1.562 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.262 -1.879 3.067 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.394 -0.136 2.942 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.520 -3.130 2.058 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.400 -2.814 0.311 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.940 -3.222 1.244 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.515 -0.954 4.999 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -3.702 -0.229 3.888 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.568 -1.999 4.015 1.00 0.00 H new ATOM 296 N THR A 16 -0.811 -2.340 -0.922 1.00 0.00 N ATOM 297 CA THR A 16 0.315 -3.226 -1.375 1.00 0.00 C ATOM 298 C THR A 16 1.462 -2.360 -1.933 1.00 0.00 C ATOM 299 O THR A 16 2.626 -2.680 -1.769 1.00 0.00 O ATOM 300 CB THR A 16 -0.277 -4.168 -2.448 1.00 0.00 C ATOM 301 OG1 THR A 16 0.638 -5.220 -2.731 1.00 0.00 O ATOM 302 CG2 THR A 16 -0.589 -3.415 -3.747 1.00 0.00 C ATOM 0 H THR A 16 -1.696 -2.483 -1.408 1.00 0.00 H new ATOM 0 HA THR A 16 0.735 -3.813 -0.558 1.00 0.00 H new ATOM 0 HB THR A 16 -1.206 -4.576 -2.051 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.255 -5.813 -3.411 1.00 0.00 H new ATOM 0 HG21 THR A 16 -1.004 -4.108 -4.479 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.312 -2.625 -3.545 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.327 -2.976 -4.142 1.00 0.00 H new ATOM 310 N ARG A 17 1.129 -1.261 -2.571 1.00 0.00 N ATOM 311 CA ARG A 17 2.168 -0.346 -3.132 1.00 0.00 C ATOM 312 C ARG A 17 2.782 0.460 -1.975 1.00 0.00 C ATOM 313 O ARG A 17 3.979 0.673 -1.936 1.00 0.00 O ATOM 314 CB ARG A 17 1.411 0.559 -4.112 1.00 0.00 C ATOM 315 CG ARG A 17 2.392 1.355 -4.978 1.00 0.00 C ATOM 316 CD ARG A 17 1.609 2.306 -5.892 1.00 0.00 C ATOM 317 NE ARG A 17 1.532 3.600 -5.151 1.00 0.00 N ATOM 318 CZ ARG A 17 0.482 3.884 -4.425 1.00 0.00 C ATOM 319 NH1 ARG A 17 -0.549 4.474 -4.977 1.00 0.00 N ATOM 320 NH2 ARG A 17 0.470 3.581 -3.151 1.00 0.00 N ATOM 0 H ARG A 17 0.168 -0.958 -2.727 1.00 0.00 H new ATOM 0 HA ARG A 17 2.984 -0.864 -3.637 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.764 -0.045 -4.748 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.767 1.243 -3.560 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.076 1.921 -4.346 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.000 0.676 -5.576 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.113 2.432 -6.850 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.614 1.916 -6.104 1.00 0.00 H new ATOM 0 HE ARG A 17 2.302 4.266 -5.211 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.531 4.710 -5.969 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.370 4.697 -4.415 1.00 0.00 H new ATOM 0 HH21 ARG A 17 1.278 3.125 -2.728 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.347 3.801 -2.582 1.00 0.00 H new ATOM 334 N ALA A 18 1.962 0.894 -1.035 1.00 0.00 N ATOM 335 CA ALA A 18 2.466 1.680 0.142 1.00 0.00 C ATOM 336 C ALA A 18 3.510 0.863 0.920 1.00 0.00 C ATOM 337 O ALA A 18 4.502 1.399 1.375 1.00 0.00 O ATOM 338 CB ALA A 18 1.237 1.953 1.018 1.00 0.00 C ATOM 0 H ALA A 18 0.955 0.733 -1.037 1.00 0.00 H new ATOM 0 HA ALA A 18 2.949 2.606 -0.168 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.536 2.525 1.897 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.503 2.522 0.448 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.797 1.007 1.333 1.00 0.00 H new ATOM 344 N GLU A 19 3.294 -0.428 1.068 1.00 0.00 N ATOM 345 CA GLU A 19 4.276 -1.286 1.807 1.00 0.00 C ATOM 346 C GLU A 19 5.558 -1.435 0.969 1.00 0.00 C ATOM 347 O GLU A 19 6.656 -1.411 1.498 1.00 0.00 O ATOM 348 CB GLU A 19 3.583 -2.640 1.997 1.00 0.00 C ATOM 349 CG GLU A 19 4.033 -3.273 3.318 1.00 0.00 C ATOM 350 CD GLU A 19 3.221 -4.547 3.573 1.00 0.00 C ATOM 351 OE1 GLU A 19 3.559 -5.565 2.992 1.00 0.00 O ATOM 352 OE2 GLU A 19 2.276 -4.481 4.343 1.00 0.00 O ATOM 0 H GLU A 19 2.478 -0.922 0.707 1.00 0.00 H new ATOM 0 HA GLU A 19 4.564 -0.858 2.767 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.501 -2.508 1.996 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.824 -3.302 1.165 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.097 -3.508 3.278 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.893 -2.569 4.138 1.00 0.00 H new ATOM 359 N ALA A 20 5.417 -1.580 -0.335 1.00 0.00 N ATOM 360 CA ALA A 20 6.613 -1.720 -1.233 1.00 0.00 C ATOM 361 C ALA A 20 7.504 -0.475 -1.138 1.00 0.00 C ATOM 362 O ALA A 20 8.702 -0.577 -1.327 1.00 0.00 O ATOM 363 CB ALA A 20 6.055 -1.883 -2.649 1.00 0.00 C ATOM 0 H ALA A 20 4.518 -1.607 -0.816 1.00 0.00 H new ATOM 0 HA ALA A 20 7.232 -2.572 -0.950 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.879 -1.990 -3.355 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.423 -2.770 -2.691 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.465 -1.005 -2.911 1.00 0.00 H new ATOM 369 N HIS A 21 6.948 0.687 -0.839 1.00 0.00 N ATOM 370 CA HIS A 21 7.795 1.923 -0.717 1.00 0.00 C ATOM 371 C HIS A 21 8.870 1.681 0.353 1.00 0.00 C ATOM 372 O HIS A 21 9.994 2.131 0.228 1.00 0.00 O ATOM 373 CB HIS A 21 6.852 3.058 -0.295 1.00 0.00 C ATOM 374 CG HIS A 21 6.306 3.745 -1.517 1.00 0.00 C ATOM 375 ND1 HIS A 21 7.033 4.694 -2.220 1.00 0.00 N ATOM 376 CD2 HIS A 21 5.105 3.631 -2.174 1.00 0.00 C ATOM 377 CE1 HIS A 21 6.270 5.109 -3.247 1.00 0.00 C ATOM 378 NE2 HIS A 21 5.085 4.492 -3.267 1.00 0.00 N ATOM 0 H HIS A 21 5.951 0.828 -0.676 1.00 0.00 H new ATOM 0 HA HIS A 21 8.297 2.175 -1.651 1.00 0.00 H new ATOM 0 HB2 HIS A 21 6.034 2.660 0.306 1.00 0.00 H new ATOM 0 HB3 HIS A 21 7.386 3.775 0.329 1.00 0.00 H new ATOM 0 HD2 HIS A 21 4.299 2.973 -1.886 1.00 0.00 H new ATOM 0 HE1 HIS A 21 6.578 5.851 -3.968 1.00 0.00 H new ATOM 0 HE2 HIS A 21 4.329 4.624 -3.939 1.00 0.00 H new ATOM 386 N LEU A 22 8.522 0.946 1.388 1.00 0.00 N ATOM 387 CA LEU A 22 9.488 0.617 2.482 1.00 0.00 C ATOM 388 C LEU A 22 10.054 -0.803 2.246 1.00 0.00 C ATOM 389 O LEU A 22 10.484 -1.463 3.177 1.00 0.00 O ATOM 390 CB LEU A 22 8.644 0.661 3.764 1.00 0.00 C ATOM 391 CG LEU A 22 9.547 0.774 4.996 1.00 0.00 C ATOM 392 CD1 LEU A 22 9.499 2.204 5.538 1.00 0.00 C ATOM 393 CD2 LEU A 22 9.052 -0.195 6.075 1.00 0.00 C ATOM 0 H LEU A 22 7.589 0.554 1.519 1.00 0.00 H new ATOM 0 HA LEU A 22 10.335 1.301 2.532 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.960 1.509 3.728 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.032 -0.238 3.835 1.00 0.00 H new ATOM 0 HG LEU A 22 10.572 0.526 4.720 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.142 2.283 6.415 1.00 0.00 H new ATOM 0 HD12 LEU A 22 9.846 2.896 4.770 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.475 2.454 5.816 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.692 -0.118 6.954 1.00 0.00 H new ATOM 0 HD22 LEU A 22 8.028 0.058 6.349 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.084 -1.215 5.691 1.00 0.00 H new ATOM 405 N GLN A 23 10.050 -1.271 1.005 1.00 0.00 N ATOM 406 CA GLN A 23 10.565 -2.637 0.650 1.00 0.00 C ATOM 407 C GLN A 23 9.925 -3.730 1.530 1.00 0.00 C ATOM 408 O GLN A 23 10.552 -4.739 1.800 1.00 0.00 O ATOM 409 CB GLN A 23 12.081 -2.577 0.862 1.00 0.00 C ATOM 410 CG GLN A 23 12.748 -1.809 -0.287 1.00 0.00 C ATOM 411 CD GLN A 23 14.223 -1.561 0.045 1.00 0.00 C ATOM 412 OE1 GLN A 23 14.637 -0.432 0.222 1.00 0.00 O ATOM 413 NE2 GLN A 23 15.043 -2.572 0.139 1.00 0.00 N ATOM 0 H GLN A 23 9.700 -0.742 0.207 1.00 0.00 H new ATOM 0 HA GLN A 23 10.313 -2.898 -0.378 1.00 0.00 H new ATOM 0 HB2 GLN A 23 12.304 -2.090 1.812 1.00 0.00 H new ATOM 0 HB3 GLN A 23 12.488 -3.587 0.918 1.00 0.00 H new ATOM 0 HG2 GLN A 23 12.664 -2.377 -1.214 1.00 0.00 H new ATOM 0 HG3 GLN A 23 12.237 -0.860 -0.448 1.00 0.00 H new ATOM 0 HE21 GLN A 23 14.701 -3.522 -0.009 1.00 0.00 H new ATOM 0 HE22 GLN A 23 16.026 -2.413 0.360 1.00 0.00 H new ATOM 422 N VAL A 24 8.689 -3.523 1.965 1.00 0.00 N ATOM 423 CA VAL A 24 7.941 -4.504 2.835 1.00 0.00 C ATOM 424 C VAL A 24 8.870 -5.227 3.834 1.00 0.00 C ATOM 425 O VAL A 24 8.794 -6.433 3.995 1.00 0.00 O ATOM 426 CB VAL A 24 7.230 -5.487 1.882 1.00 0.00 C ATOM 427 CG1 VAL A 24 6.174 -4.745 1.056 1.00 0.00 C ATOM 428 CG2 VAL A 24 8.220 -6.161 0.920 1.00 0.00 C ATOM 0 H VAL A 24 8.154 -2.684 1.742 1.00 0.00 H new ATOM 0 HA VAL A 24 7.215 -3.984 3.459 1.00 0.00 H new ATOM 0 HB VAL A 24 6.762 -6.255 2.498 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.677 -5.447 0.386 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.438 -4.298 1.724 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.655 -3.962 0.470 1.00 0.00 H new ATOM 0 HG21 VAL A 24 7.682 -6.846 0.265 1.00 0.00 H new ATOM 0 HG22 VAL A 24 8.718 -5.400 0.319 1.00 0.00 H new ATOM 0 HG23 VAL A 24 8.963 -6.716 1.493 1.00 0.00 H new ATOM 438 N TRP A 25 9.742 -4.473 4.486 1.00 0.00 N ATOM 439 CA TRP A 25 10.731 -5.014 5.490 1.00 0.00 C ATOM 440 C TRP A 25 11.225 -6.432 5.132 1.00 0.00 C ATOM 441 O TRP A 25 11.219 -7.338 5.947 1.00 0.00 O ATOM 442 CB TRP A 25 10.059 -4.948 6.880 1.00 0.00 C ATOM 443 CG TRP A 25 8.752 -5.684 6.929 1.00 0.00 C ATOM 444 CD1 TRP A 25 8.607 -7.007 7.177 1.00 0.00 C ATOM 445 CD2 TRP A 25 7.408 -5.155 6.739 1.00 0.00 C ATOM 446 NE1 TRP A 25 7.263 -7.325 7.147 1.00 0.00 N ATOM 447 CE2 TRP A 25 6.483 -6.218 6.881 1.00 0.00 C ATOM 448 CE3 TRP A 25 6.908 -3.873 6.458 1.00 0.00 C ATOM 449 CZ2 TRP A 25 5.109 -6.011 6.750 1.00 0.00 C ATOM 450 CZ3 TRP A 25 5.528 -3.662 6.326 1.00 0.00 C ATOM 451 CH2 TRP A 25 4.631 -4.728 6.472 1.00 0.00 C ATOM 0 H TRP A 25 9.808 -3.464 4.355 1.00 0.00 H new ATOM 0 HA TRP A 25 11.636 -4.406 5.487 1.00 0.00 H new ATOM 0 HB2 TRP A 25 10.735 -5.367 7.626 1.00 0.00 H new ATOM 0 HB3 TRP A 25 9.894 -3.905 7.150 1.00 0.00 H new ATOM 0 HD1 TRP A 25 9.412 -7.701 7.367 1.00 0.00 H new ATOM 0 HE1 TRP A 25 6.893 -8.263 7.302 1.00 0.00 H new ATOM 0 HE3 TRP A 25 7.591 -3.044 6.343 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 4.421 -6.836 6.863 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 5.155 -2.672 6.111 1.00 0.00 H new ATOM 0 HH2 TRP A 25 3.569 -4.558 6.370 1.00 0.00 H new ATOM 462 N ILE A 26 11.654 -6.612 3.902 1.00 0.00 N ATOM 463 CA ILE A 26 12.156 -7.948 3.430 1.00 0.00 C ATOM 464 C ILE A 26 13.412 -8.397 4.214 1.00 0.00 C ATOM 465 O ILE A 26 14.372 -7.652 4.314 1.00 0.00 O ATOM 466 CB ILE A 26 12.455 -7.766 1.929 1.00 0.00 C ATOM 467 CG1 ILE A 26 12.855 -9.115 1.317 1.00 0.00 C ATOM 468 CG2 ILE A 26 13.585 -6.749 1.704 1.00 0.00 C ATOM 469 CD1 ILE A 26 12.745 -9.046 -0.209 1.00 0.00 C ATOM 0 H ILE A 26 11.678 -5.878 3.194 1.00 0.00 H new ATOM 0 HA ILE A 26 11.419 -8.734 3.598 1.00 0.00 H new ATOM 0 HB ILE A 26 11.553 -7.389 1.447 1.00 0.00 H new ATOM 0 HG12 ILE A 26 13.875 -9.368 1.606 1.00 0.00 H new ATOM 0 HG13 ILE A 26 12.210 -9.905 1.702 1.00 0.00 H new ATOM 0 HG21 ILE A 26 13.772 -6.643 0.635 1.00 0.00 H new ATOM 0 HG22 ILE A 26 13.294 -5.784 2.119 1.00 0.00 H new ATOM 0 HG23 ILE A 26 14.492 -7.098 2.198 1.00 0.00 H new ATOM 0 HD11 ILE A 26 13.030 -10.007 -0.638 1.00 0.00 H new ATOM 0 HD12 ILE A 26 11.718 -8.814 -0.490 1.00 0.00 H new ATOM 0 HD13 ILE A 26 13.409 -8.268 -0.587 1.00 0.00 H new