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= -0.574 K(o=0.75,f=0.12) USER MOD Set 1.2: A 16 THR OG1 : rot 83:sc= 1.32 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.402 X(o=-0.4,f=0) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 114 N LEU A 7 -14.874 0.798 -1.919 1.00 0.00 N ATOM 115 CA LEU A 7 -13.911 1.760 -1.285 1.00 0.00 C ATOM 116 C LEU A 7 -12.785 0.993 -0.572 1.00 0.00 C ATOM 117 O LEU A 7 -11.657 1.446 -0.531 1.00 0.00 O ATOM 118 CB LEU A 7 -14.729 2.578 -0.274 1.00 0.00 C ATOM 119 CG LEU A 7 -14.290 4.046 -0.318 1.00 0.00 C ATOM 120 CD1 LEU A 7 -15.396 4.933 0.258 1.00 0.00 C ATOM 121 CD2 LEU A 7 -13.015 4.229 0.511 1.00 0.00 C ATOM 0 HA LEU A 7 -13.442 2.405 -2.028 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -15.792 2.500 -0.504 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.589 2.177 0.730 1.00 0.00 H new ATOM 0 HG LEU A 7 -14.097 4.329 -1.353 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -15.080 5.976 0.225 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -16.305 4.810 -0.331 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -15.592 4.646 1.291 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.706 5.274 0.477 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -13.208 3.941 1.544 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -12.222 3.603 0.102 1.00 0.00 H new ATOM 133 N ILE A 8 -13.085 -0.164 -0.023 1.00 0.00 N ATOM 134 CA ILE A 8 -12.041 -0.980 0.685 1.00 0.00 C ATOM 135 C ILE A 8 -11.001 -1.435 -0.345 1.00 0.00 C ATOM 136 O ILE A 8 -9.813 -1.256 -0.153 1.00 0.00 O ATOM 137 CB ILE A 8 -12.758 -2.201 1.293 1.00 0.00 C ATOM 138 CG1 ILE A 8 -13.990 -1.777 2.110 1.00 0.00 C ATOM 139 CG2 ILE A 8 -11.797 -2.968 2.207 1.00 0.00 C ATOM 140 CD1 ILE A 8 -13.609 -0.760 3.194 1.00 0.00 C ATOM 0 H ILE A 8 -14.016 -0.581 -0.035 1.00 0.00 H new ATOM 0 HA ILE A 8 -11.538 -0.410 1.466 1.00 0.00 H new ATOM 0 HB ILE A 8 -13.085 -2.837 0.471 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -14.739 -1.343 1.447 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -14.443 -2.654 2.572 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -12.310 -3.830 2.633 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -10.938 -3.307 1.629 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -11.458 -2.313 3.010 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -14.499 -0.477 3.757 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -12.879 -1.205 3.870 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -13.179 0.126 2.727 1.00 0.00 H new ATOM 152 N TRP A 9 -11.461 -2.013 -1.433 1.00 0.00 N ATOM 153 CA TRP A 9 -10.548 -2.494 -2.523 1.00 0.00 C ATOM 154 C TRP A 9 -9.617 -1.353 -2.973 1.00 0.00 C ATOM 155 O TRP A 9 -8.423 -1.545 -3.114 1.00 0.00 O ATOM 156 CB TRP A 9 -11.491 -2.918 -3.661 1.00 0.00 C ATOM 157 CG TRP A 9 -10.711 -3.434 -4.830 1.00 0.00 C ATOM 158 CD1 TRP A 9 -10.369 -4.728 -5.027 1.00 0.00 C ATOM 159 CD2 TRP A 9 -10.174 -2.691 -5.965 1.00 0.00 C ATOM 160 NE1 TRP A 9 -9.658 -4.827 -6.208 1.00 0.00 N ATOM 161 CE2 TRP A 9 -9.511 -3.599 -6.823 1.00 0.00 C ATOM 162 CE3 TRP A 9 -10.197 -1.334 -6.329 1.00 0.00 C ATOM 163 CZ2 TRP A 9 -8.893 -3.175 -8.000 1.00 0.00 C ATOM 164 CZ3 TRP A 9 -9.576 -0.905 -7.512 1.00 0.00 C ATOM 165 CH2 TRP A 9 -8.926 -1.822 -8.346 1.00 0.00 C ATOM 0 H TRP A 9 -12.452 -2.174 -1.614 1.00 0.00 H new ATOM 0 HA TRP A 9 -9.904 -3.314 -2.204 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -12.175 -3.689 -3.305 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -12.100 -2.069 -3.970 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -10.612 -5.549 -4.369 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -9.287 -5.701 -6.580 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -10.696 -0.617 -5.694 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -8.393 -3.888 -8.639 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -9.600 0.141 -7.781 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -8.451 -1.484 -9.255 1.00 0.00 H new ATOM 176 N TRP A 10 -10.163 -0.175 -3.190 1.00 0.00 N ATOM 177 CA TRP A 10 -9.330 0.994 -3.626 1.00 0.00 C ATOM 178 C TRP A 10 -8.262 1.306 -2.570 1.00 0.00 C ATOM 179 O TRP A 10 -7.104 1.476 -2.894 1.00 0.00 O ATOM 180 CB TRP A 10 -10.300 2.173 -3.775 1.00 0.00 C ATOM 181 CG TRP A 10 -10.909 2.144 -5.140 1.00 0.00 C ATOM 182 CD1 TRP A 10 -12.220 1.943 -5.402 1.00 0.00 C ATOM 183 CD2 TRP A 10 -10.255 2.316 -6.431 1.00 0.00 C ATOM 184 NE1 TRP A 10 -12.413 1.978 -6.770 1.00 0.00 N ATOM 185 CE2 TRP A 10 -11.233 2.206 -7.447 1.00 0.00 C ATOM 186 CE3 TRP A 10 -8.923 2.554 -6.813 1.00 0.00 C ATOM 187 CZ2 TRP A 10 -10.898 2.328 -8.798 1.00 0.00 C ATOM 188 CZ3 TRP A 10 -8.583 2.677 -8.168 1.00 0.00 C ATOM 189 CH2 TRP A 10 -9.569 2.564 -9.159 1.00 0.00 C ATOM 0 H TRP A 10 -11.157 0.026 -3.082 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.809 0.790 -4.561 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -11.080 2.115 -3.015 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.773 3.114 -3.620 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -12.991 1.781 -4.663 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -13.318 1.851 -7.224 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.156 2.643 -6.058 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.661 2.241 -9.558 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -7.557 2.860 -8.450 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -9.301 2.659 -10.201 1.00 0.00 H new ATOM 200 N LEU A 11 -8.646 1.371 -1.313 1.00 0.00 N ATOM 201 CA LEU A 11 -7.654 1.662 -0.226 1.00 0.00 C ATOM 202 C LEU A 11 -6.617 0.532 -0.156 1.00 0.00 C ATOM 203 O LEU A 11 -5.436 0.778 0.016 1.00 0.00 O ATOM 204 CB LEU A 11 -8.468 1.741 1.076 1.00 0.00 C ATOM 205 CG LEU A 11 -8.771 3.202 1.442 1.00 0.00 C ATOM 206 CD1 LEU A 11 -7.471 3.951 1.750 1.00 0.00 C ATOM 207 CD2 LEU A 11 -9.495 3.897 0.282 1.00 0.00 C ATOM 0 H LEU A 11 -9.605 1.235 -0.994 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.110 2.590 -0.403 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.401 1.189 0.961 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.914 1.266 1.886 1.00 0.00 H new ATOM 0 HG LEU A 11 -9.410 3.212 2.325 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.699 4.985 2.008 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.964 3.471 2.588 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.823 3.930 0.874 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.705 4.932 0.552 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.864 3.875 -0.606 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.431 3.379 0.075 1.00 0.00 H new ATOM 219 N GLN A 12 -7.061 -0.698 -0.302 1.00 0.00 N ATOM 220 CA GLN A 12 -6.131 -1.867 -0.262 1.00 0.00 C ATOM 221 C GLN A 12 -5.112 -1.747 -1.405 1.00 0.00 C ATOM 222 O GLN A 12 -3.934 -1.941 -1.193 1.00 0.00 O ATOM 223 CB GLN A 12 -7.033 -3.099 -0.427 1.00 0.00 C ATOM 224 CG GLN A 12 -6.188 -4.370 -0.591 1.00 0.00 C ATOM 225 CD GLN A 12 -6.076 -4.721 -2.078 1.00 0.00 C ATOM 226 OE1 GLN A 12 -7.078 -4.880 -2.749 1.00 0.00 O ATOM 227 NE2 GLN A 12 -4.897 -4.847 -2.627 1.00 0.00 N ATOM 0 H GLN A 12 -8.041 -0.940 -0.449 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.556 -1.928 0.662 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.684 -3.198 0.441 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.678 -2.970 -1.296 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.196 -4.217 -0.167 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.644 -5.196 -0.045 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.056 -4.714 -2.065 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.818 -5.078 -3.617 1.00 0.00 H new ATOM 236 N TYR A 13 -5.551 -1.422 -2.602 1.00 0.00 N ATOM 237 CA TYR A 13 -4.597 -1.282 -3.755 1.00 0.00 C ATOM 238 C TYR A 13 -3.582 -0.156 -3.483 1.00 0.00 C ATOM 239 O TYR A 13 -2.437 -0.244 -3.885 1.00 0.00 O ATOM 240 CB TYR A 13 -5.460 -0.953 -4.986 1.00 0.00 C ATOM 241 CG TYR A 13 -5.662 -2.205 -5.810 1.00 0.00 C ATOM 242 CD1 TYR A 13 -6.299 -3.316 -5.246 1.00 0.00 C ATOM 243 CD2 TYR A 13 -5.210 -2.259 -7.134 1.00 0.00 C ATOM 244 CE1 TYR A 13 -6.486 -4.477 -6.000 1.00 0.00 C ATOM 245 CE2 TYR A 13 -5.399 -3.423 -7.891 1.00 0.00 C ATOM 246 CZ TYR A 13 -6.037 -4.533 -7.323 1.00 0.00 C ATOM 247 OH TYR A 13 -6.225 -5.681 -8.066 1.00 0.00 O ATOM 0 H TYR A 13 -6.530 -1.247 -2.831 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.022 -2.195 -3.909 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.424 -0.553 -4.671 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.976 -0.183 -5.587 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.647 -3.276 -4.224 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.716 -1.404 -7.572 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.978 -5.332 -5.561 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.052 -3.464 -8.913 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.856 -5.553 -8.965 1.00 0.00 H new ATOM 257 N PHE A 14 -3.996 0.889 -2.804 1.00 0.00 N ATOM 258 CA PHE A 14 -3.067 2.025 -2.493 1.00 0.00 C ATOM 259 C PHE A 14 -2.126 1.647 -1.337 1.00 0.00 C ATOM 260 O PHE A 14 -0.933 1.884 -1.406 1.00 0.00 O ATOM 261 CB PHE A 14 -3.977 3.197 -2.096 1.00 0.00 C ATOM 262 CG PHE A 14 -4.339 4.009 -3.321 1.00 0.00 C ATOM 263 CD1 PHE A 14 -5.169 3.463 -4.311 1.00 0.00 C ATOM 264 CD2 PHE A 14 -3.844 5.309 -3.467 1.00 0.00 C ATOM 265 CE1 PHE A 14 -5.502 4.215 -5.441 1.00 0.00 C ATOM 266 CE2 PHE A 14 -4.178 6.063 -4.599 1.00 0.00 C ATOM 267 CZ PHE A 14 -5.006 5.516 -5.586 1.00 0.00 C ATOM 0 H PHE A 14 -4.945 1.005 -2.449 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.433 2.279 -3.342 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.882 2.820 -1.619 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -3.472 3.830 -1.366 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -5.552 2.459 -4.200 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -3.204 5.732 -2.707 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -6.142 3.793 -6.202 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -3.796 7.067 -4.710 1.00 0.00 H new ATOM 0 HZ PHE A 14 -5.262 6.098 -6.459 1.00 0.00 H new ATOM 277 N ILE A 15 -2.658 1.063 -0.284 1.00 0.00 N ATOM 278 CA ILE A 15 -1.812 0.661 0.889 1.00 0.00 C ATOM 279 C ILE A 15 -0.913 -0.525 0.519 1.00 0.00 C ATOM 280 O ILE A 15 0.250 -0.538 0.872 1.00 0.00 O ATOM 281 CB ILE A 15 -2.785 0.282 2.017 1.00 0.00 C ATOM 282 CG1 ILE A 15 -3.559 1.525 2.476 1.00 0.00 C ATOM 283 CG2 ILE A 15 -2.009 -0.289 3.212 1.00 0.00 C ATOM 284 CD1 ILE A 15 -4.849 1.097 3.183 1.00 0.00 C ATOM 0 H ILE A 15 -3.650 0.847 -0.188 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.154 1.472 1.201 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.480 -0.468 1.640 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.943 2.120 3.150 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.795 2.156 1.619 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.707 -0.554 4.006 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.461 -1.177 2.899 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.307 0.459 3.581 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.397 1.982 3.508 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.467 0.520 2.495 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.603 0.484 4.050 1.00 0.00 H new ATOM 296 N THR A 16 -1.432 -1.512 -0.184 1.00 0.00 N ATOM 297 CA THR A 16 -0.593 -2.695 -0.576 1.00 0.00 C ATOM 298 C THR A 16 0.622 -2.217 -1.390 1.00 0.00 C ATOM 299 O THR A 16 1.726 -2.682 -1.185 1.00 0.00 O ATOM 300 CB THR A 16 -1.509 -3.608 -1.408 1.00 0.00 C ATOM 301 OG1 THR A 16 -2.558 -4.099 -0.580 1.00 0.00 O ATOM 302 CG2 THR A 16 -0.723 -4.797 -1.970 1.00 0.00 C ATOM 0 H THR A 16 -2.400 -1.548 -0.502 1.00 0.00 H new ATOM 0 HA THR A 16 -0.204 -3.234 0.288 1.00 0.00 H new ATOM 0 HB THR A 16 -1.917 -3.030 -2.237 1.00 0.00 H new ATOM 0 HG1 THR A 16 -3.270 -3.428 -0.522 1.00 0.00 H new ATOM 0 HG21 THR A 16 -1.390 -5.430 -2.555 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.083 -4.432 -2.607 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.302 -5.376 -1.148 1.00 0.00 H new ATOM 310 N ARG A 17 0.423 -1.282 -2.295 1.00 0.00 N ATOM 311 CA ARG A 17 1.562 -0.753 -3.115 1.00 0.00 C ATOM 312 C ARG A 17 2.467 0.118 -2.227 1.00 0.00 C ATOM 313 O ARG A 17 3.678 0.045 -2.311 1.00 0.00 O ATOM 314 CB ARG A 17 0.912 0.085 -4.224 1.00 0.00 C ATOM 315 CG ARG A 17 1.976 0.563 -5.220 1.00 0.00 C ATOM 316 CD ARG A 17 1.363 1.587 -6.185 1.00 0.00 C ATOM 317 NE ARG A 17 0.910 0.809 -7.378 1.00 0.00 N ATOM 318 CZ ARG A 17 -0.088 -0.031 -7.281 1.00 0.00 C ATOM 319 NH1 ARG A 17 -1.289 0.411 -7.005 1.00 0.00 N ATOM 320 NH2 ARG A 17 0.120 -1.311 -7.465 1.00 0.00 N ATOM 0 H ARG A 17 -0.484 -0.862 -2.500 1.00 0.00 H new ATOM 0 HA ARG A 17 2.182 -1.545 -3.534 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.158 -0.507 -4.743 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.400 0.943 -3.789 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.813 1.010 -4.685 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.371 -0.285 -5.779 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.527 2.110 -5.720 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.095 2.344 -6.468 1.00 0.00 H new ATOM 0 HE ARG A 17 1.382 0.934 -8.274 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.446 1.409 -6.866 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.068 -0.243 -6.929 1.00 0.00 H new ATOM 0 HH21 ARG A 17 1.057 -1.649 -7.683 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.655 -1.970 -7.390 1.00 0.00 H new ATOM 334 N ALA A 18 1.870 0.934 -1.383 1.00 0.00 N ATOM 335 CA ALA A 18 2.653 1.827 -0.470 1.00 0.00 C ATOM 336 C ALA A 18 3.500 1.002 0.513 1.00 0.00 C ATOM 337 O ALA A 18 4.648 1.325 0.751 1.00 0.00 O ATOM 338 CB ALA A 18 1.611 2.660 0.284 1.00 0.00 C ATOM 0 H ALA A 18 0.858 1.018 -1.290 1.00 0.00 H new ATOM 0 HA ALA A 18 3.348 2.455 -1.027 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.116 3.338 0.972 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.023 3.238 -0.428 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.952 1.997 0.845 1.00 0.00 H new ATOM 344 N GLU A 19 2.951 -0.052 1.077 1.00 0.00 N ATOM 345 CA GLU A 19 3.735 -0.894 2.041 1.00 0.00 C ATOM 346 C GLU A 19 4.897 -1.590 1.315 1.00 0.00 C ATOM 347 O GLU A 19 5.993 -1.666 1.837 1.00 0.00 O ATOM 348 CB GLU A 19 2.749 -1.920 2.617 1.00 0.00 C ATOM 349 CG GLU A 19 3.156 -2.269 4.055 1.00 0.00 C ATOM 350 CD GLU A 19 1.906 -2.496 4.913 1.00 0.00 C ATOM 351 OE1 GLU A 19 1.346 -1.519 5.384 1.00 0.00 O ATOM 352 OE2 GLU A 19 1.531 -3.645 5.088 1.00 0.00 O ATOM 0 H GLU A 19 1.994 -0.365 0.911 1.00 0.00 H new ATOM 0 HA GLU A 19 4.174 -0.292 2.836 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.737 -1.516 2.602 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.742 -2.819 2.001 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.777 -3.165 4.059 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.756 -1.463 4.478 1.00 0.00 H new ATOM 359 N ALA A 20 4.668 -2.087 0.118 1.00 0.00 N ATOM 360 CA ALA A 20 5.759 -2.772 -0.650 1.00 0.00 C ATOM 361 C ALA A 20 6.843 -1.754 -1.039 1.00 0.00 C ATOM 362 O ALA A 20 8.024 -2.007 -0.877 1.00 0.00 O ATOM 363 CB ALA A 20 5.087 -3.354 -1.899 1.00 0.00 C ATOM 0 H ALA A 20 3.768 -2.046 -0.360 1.00 0.00 H new ATOM 0 HA ALA A 20 6.245 -3.552 -0.064 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.831 -3.870 -2.506 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.311 -4.059 -1.600 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.640 -2.548 -2.481 1.00 0.00 H new ATOM 369 N HIS A 21 6.441 -0.606 -1.544 1.00 0.00 N ATOM 370 CA HIS A 21 7.427 0.451 -1.948 1.00 0.00 C ATOM 371 C HIS A 21 8.234 0.949 -0.739 1.00 0.00 C ATOM 372 O HIS A 21 9.369 1.357 -0.894 1.00 0.00 O ATOM 373 CB HIS A 21 6.604 1.598 -2.546 1.00 0.00 C ATOM 374 CG HIS A 21 6.500 1.423 -4.038 1.00 0.00 C ATOM 375 ND1 HIS A 21 7.463 1.907 -4.912 1.00 0.00 N ATOM 376 CD2 HIS A 21 5.551 0.818 -4.826 1.00 0.00 C ATOM 377 CE1 HIS A 21 7.075 1.587 -6.160 1.00 0.00 C ATOM 378 NE2 HIS A 21 5.916 0.924 -6.165 1.00 0.00 N ATOM 0 H HIS A 21 5.464 -0.356 -1.694 1.00 0.00 H new ATOM 0 HA HIS A 21 8.146 0.055 -2.665 1.00 0.00 H new ATOM 0 HB2 HIS A 21 5.609 1.615 -2.102 1.00 0.00 H new ATOM 0 HB3 HIS A 21 7.073 2.554 -2.314 1.00 0.00 H new ATOM 0 HD2 HIS A 21 4.657 0.334 -4.462 1.00 0.00 H new ATOM 0 HE1 HIS A 21 7.634 1.836 -7.050 1.00 0.00 H new ATOM 0 HE2 HIS A 21 5.407 0.571 -6.976 1.00 0.00 H new ATOM 386 N LEU A 22 7.668 0.920 0.452 1.00 0.00 N ATOM 387 CA LEU A 22 8.406 1.393 1.676 1.00 0.00 C ATOM 388 C LEU A 22 9.721 0.619 1.892 1.00 0.00 C ATOM 389 O LEU A 22 10.623 1.115 2.543 1.00 0.00 O ATOM 390 CB LEU A 22 7.453 1.165 2.855 1.00 0.00 C ATOM 391 CG LEU A 22 7.748 2.187 3.958 1.00 0.00 C ATOM 392 CD1 LEU A 22 7.051 3.512 3.639 1.00 0.00 C ATOM 393 CD2 LEU A 22 7.233 1.655 5.299 1.00 0.00 C ATOM 0 H LEU A 22 6.720 0.587 0.629 1.00 0.00 H new ATOM 0 HA LEU A 22 8.687 2.441 1.572 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.419 1.260 2.524 1.00 0.00 H new ATOM 0 HB3 LEU A 22 7.572 0.153 3.242 1.00 0.00 H new ATOM 0 HG LEU A 22 8.824 2.350 4.016 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.265 4.234 4.427 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.417 3.895 2.686 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.975 3.351 3.576 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.443 2.382 6.084 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.157 1.489 5.236 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.732 0.714 5.533 1.00 0.00 H new ATOM 405 N GLN A 23 9.843 -0.577 1.359 1.00 0.00 N ATOM 406 CA GLN A 23 11.107 -1.363 1.542 1.00 0.00 C ATOM 407 C GLN A 23 11.878 -1.513 0.215 1.00 0.00 C ATOM 408 O GLN A 23 12.803 -2.300 0.130 1.00 0.00 O ATOM 409 CB GLN A 23 10.667 -2.735 2.070 1.00 0.00 C ATOM 410 CG GLN A 23 9.925 -2.588 3.405 1.00 0.00 C ATOM 411 CD GLN A 23 10.920 -2.701 4.563 1.00 0.00 C ATOM 412 OE1 GLN A 23 11.193 -3.785 5.039 1.00 0.00 O ATOM 413 NE2 GLN A 23 11.480 -1.624 5.043 1.00 0.00 N ATOM 0 H GLN A 23 9.122 -1.041 0.806 1.00 0.00 H new ATOM 0 HA GLN A 23 11.786 -0.859 2.230 1.00 0.00 H new ATOM 0 HB2 GLN A 23 10.020 -3.221 1.340 1.00 0.00 H new ATOM 0 HB3 GLN A 23 11.538 -3.377 2.201 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.414 -1.626 3.444 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.160 -3.359 3.494 1.00 0.00 H new ATOM 0 HE21 GLN A 23 11.254 -0.712 4.647 1.00 0.00 H new ATOM 0 HE22 GLN A 23 12.144 -1.695 5.814 1.00 0.00 H new ATOM 422 N VAL A 24 11.522 -0.771 -0.812 1.00 0.00 N ATOM 423 CA VAL A 24 12.245 -0.875 -2.123 1.00 0.00 C ATOM 424 C VAL A 24 12.713 0.510 -2.624 1.00 0.00 C ATOM 425 O VAL A 24 13.131 0.651 -3.761 1.00 0.00 O ATOM 426 CB VAL A 24 11.235 -1.539 -3.080 1.00 0.00 C ATOM 427 CG1 VAL A 24 10.292 -0.502 -3.703 1.00 0.00 C ATOM 428 CG2 VAL A 24 11.994 -2.270 -4.193 1.00 0.00 C ATOM 0 H VAL A 24 10.758 -0.095 -0.797 1.00 0.00 H new ATOM 0 HA VAL A 24 13.160 -1.462 -2.045 1.00 0.00 H new ATOM 0 HB VAL A 24 10.635 -2.245 -2.506 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.592 -1.002 -4.373 1.00 0.00 H new ATOM 0 HG12 VAL A 24 9.738 0.007 -2.914 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.874 0.227 -4.266 1.00 0.00 H new ATOM 0 HG21 VAL A 24 11.282 -2.740 -4.871 1.00 0.00 H new ATOM 0 HG22 VAL A 24 12.605 -1.556 -4.746 1.00 0.00 H new ATOM 0 HG23 VAL A 24 12.636 -3.034 -3.754 1.00 0.00 H new ATOM 438 N TRP A 25 12.652 1.522 -1.789 1.00 0.00 N ATOM 439 CA TRP A 25 13.093 2.893 -2.204 1.00 0.00 C ATOM 440 C TRP A 25 14.433 3.282 -1.547 1.00 0.00 C ATOM 441 O TRP A 25 14.999 4.309 -1.878 1.00 0.00 O ATOM 442 CB TRP A 25 11.952 3.837 -1.773 1.00 0.00 C ATOM 443 CG TRP A 25 11.967 4.083 -0.289 1.00 0.00 C ATOM 444 CD1 TRP A 25 11.257 3.380 0.622 1.00 0.00 C ATOM 445 CD2 TRP A 25 12.709 5.087 0.466 1.00 0.00 C ATOM 446 NE1 TRP A 25 11.516 3.882 1.882 1.00 0.00 N ATOM 447 CE2 TRP A 25 12.405 4.935 1.841 1.00 0.00 C ATOM 448 CE3 TRP A 25 13.609 6.103 0.098 1.00 0.00 C ATOM 449 CZ2 TRP A 25 12.973 5.762 2.814 1.00 0.00 C ATOM 450 CZ3 TRP A 25 14.181 6.936 1.071 1.00 0.00 C ATOM 451 CH2 TRP A 25 13.864 6.767 2.425 1.00 0.00 C ATOM 0 H TRP A 25 12.312 1.455 -0.829 1.00 0.00 H new ATOM 0 HA TRP A 25 13.274 2.948 -3.278 1.00 0.00 H new ATOM 0 HB2 TRP A 25 12.046 4.786 -2.301 1.00 0.00 H new ATOM 0 HB3 TRP A 25 10.993 3.405 -2.061 1.00 0.00 H new ATOM 0 HD1 TRP A 25 10.593 2.557 0.400 1.00 0.00 H new ATOM 0 HE1 TRP A 25 11.100 3.518 2.739 1.00 0.00 H new ATOM 0 HE3 TRP A 25 13.862 6.243 -0.943 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 12.726 5.626 3.857 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 14.870 7.713 0.774 1.00 0.00 H new ATOM 0 HH2 TRP A 25 14.308 7.413 3.168 1.00 0.00 H new ATOM 462 N ILE A 26 14.945 2.488 -0.628 1.00 0.00 N ATOM 463 CA ILE A 26 16.239 2.826 0.043 1.00 0.00 C ATOM 464 C ILE A 26 17.299 1.724 -0.196 1.00 0.00 C ATOM 465 O ILE A 26 17.696 1.018 0.714 1.00 0.00 O ATOM 466 CB ILE A 26 15.857 3.012 1.522 1.00 0.00 C ATOM 467 CG1 ILE A 26 17.035 3.614 2.298 1.00 0.00 C ATOM 468 CG2 ILE A 26 15.439 1.683 2.165 1.00 0.00 C ATOM 469 CD1 ILE A 26 16.507 4.508 3.423 1.00 0.00 C ATOM 0 H ILE A 26 14.516 1.617 -0.316 1.00 0.00 H new ATOM 0 HA ILE A 26 16.711 3.726 -0.352 1.00 0.00 H new ATOM 0 HB ILE A 26 15.006 3.692 1.563 1.00 0.00 H new ATOM 0 HG12 ILE A 26 17.655 2.819 2.712 1.00 0.00 H new ATOM 0 HG13 ILE A 26 17.668 4.194 1.626 1.00 0.00 H new ATOM 0 HG21 ILE A 26 15.176 1.851 3.209 1.00 0.00 H new ATOM 0 HG22 ILE A 26 14.578 1.277 1.634 1.00 0.00 H new ATOM 0 HG23 ILE A 26 16.266 0.975 2.109 1.00 0.00 H new ATOM 0 HD11 ILE A 26 17.346 4.935 3.973 1.00 0.00 H new ATOM 0 HD12 ILE A 26 15.906 5.312 2.997 1.00 0.00 H new ATOM 0 HD13 ILE A 26 15.893 3.915 4.101 1.00 0.00 H new