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=-0.09) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0215 USER MOD Single : A 21 HIS : no HD1:sc= -0.133 X(o=-0.13,f=0.025) USER MOD Single : A 23 GLN : amide:sc= -0.0185 X(o=-0.018,f=0) USER MOD ----------------------------------------------------------------- ATOM 114 N LEU A 7 -14.936 2.766 -2.016 1.00 0.00 N ATOM 115 CA LEU A 7 -13.626 3.485 -1.907 1.00 0.00 C ATOM 116 C LEU A 7 -12.650 2.739 -0.973 1.00 0.00 C ATOM 117 O LEU A 7 -11.457 2.974 -1.022 1.00 0.00 O ATOM 118 CB LEU A 7 -13.958 4.929 -1.444 1.00 0.00 C ATOM 119 CG LEU A 7 -14.194 5.116 0.076 1.00 0.00 C ATOM 120 CD1 LEU A 7 -15.277 4.177 0.616 1.00 0.00 C ATOM 121 CD2 LEU A 7 -12.893 4.925 0.867 1.00 0.00 C ATOM 0 HA LEU A 7 -13.102 3.523 -2.862 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -13.142 5.584 -1.748 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.850 5.264 -1.974 1.00 0.00 H new ATOM 0 HG LEU A 7 -14.544 6.140 0.211 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -15.405 4.346 1.685 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -16.218 4.373 0.102 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -14.979 3.142 0.446 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -13.090 5.062 1.930 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.508 3.920 0.696 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -12.156 5.657 0.537 1.00 0.00 H new ATOM 133 N ILE A 8 -13.136 1.838 -0.140 1.00 0.00 N ATOM 134 CA ILE A 8 -12.231 1.077 0.779 1.00 0.00 C ATOM 135 C ILE A 8 -11.481 0.012 -0.034 1.00 0.00 C ATOM 136 O ILE A 8 -10.292 -0.170 0.142 1.00 0.00 O ATOM 137 CB ILE A 8 -13.140 0.429 1.839 1.00 0.00 C ATOM 138 CG1 ILE A 8 -13.811 1.520 2.686 1.00 0.00 C ATOM 139 CG2 ILE A 8 -12.313 -0.476 2.762 1.00 0.00 C ATOM 140 CD1 ILE A 8 -15.082 0.962 3.331 1.00 0.00 C ATOM 0 H ILE A 8 -14.125 1.600 -0.061 1.00 0.00 H new ATOM 0 HA ILE A 8 -11.488 1.715 1.257 1.00 0.00 H new ATOM 0 HB ILE A 8 -13.899 -0.165 1.330 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -13.124 1.870 3.456 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -14.055 2.380 2.062 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -12.966 -0.929 3.508 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -11.837 -1.260 2.172 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -11.547 0.117 3.262 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -15.556 1.738 3.932 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -15.771 0.634 2.553 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -14.825 0.116 3.969 1.00 0.00 H new ATOM 152 N TRP A 9 -12.170 -0.676 -0.924 1.00 0.00 N ATOM 153 CA TRP A 9 -11.505 -1.725 -1.763 1.00 0.00 C ATOM 154 C TRP A 9 -10.348 -1.100 -2.558 1.00 0.00 C ATOM 155 O TRP A 9 -9.280 -1.679 -2.656 1.00 0.00 O ATOM 156 CB TRP A 9 -12.590 -2.257 -2.708 1.00 0.00 C ATOM 157 CG TRP A 9 -12.109 -3.521 -3.349 1.00 0.00 C ATOM 158 CD1 TRP A 9 -11.842 -3.675 -4.666 1.00 0.00 C ATOM 159 CD2 TRP A 9 -11.832 -4.807 -2.722 1.00 0.00 C ATOM 160 NE1 TRP A 9 -11.419 -4.973 -4.887 1.00 0.00 N ATOM 161 CE2 TRP A 9 -11.396 -5.710 -3.720 1.00 0.00 C ATOM 162 CE3 TRP A 9 -11.917 -5.270 -1.398 1.00 0.00 C ATOM 163 CZ2 TRP A 9 -11.056 -7.029 -3.412 1.00 0.00 C ATOM 164 CZ3 TRP A 9 -11.575 -6.592 -1.085 1.00 0.00 C ATOM 165 CH2 TRP A 9 -11.146 -7.472 -2.088 1.00 0.00 C ATOM 0 H TRP A 9 -13.167 -0.553 -1.103 1.00 0.00 H new ATOM 0 HA TRP A 9 -11.085 -2.528 -1.157 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -13.511 -2.443 -2.155 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -12.821 -1.513 -3.471 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -11.943 -2.910 -5.421 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -11.156 -5.341 -5.801 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -12.248 -4.602 -0.616 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -10.726 -7.702 -4.190 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -11.642 -6.936 -0.063 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -10.885 -8.490 -1.839 1.00 0.00 H new ATOM 176 N TRP A 10 -10.557 0.078 -3.111 1.00 0.00 N ATOM 177 CA TRP A 10 -9.475 0.763 -3.894 1.00 0.00 C ATOM 178 C TRP A 10 -8.264 1.002 -2.983 1.00 0.00 C ATOM 179 O TRP A 10 -7.142 0.707 -3.348 1.00 0.00 O ATOM 180 CB TRP A 10 -10.071 2.099 -4.356 1.00 0.00 C ATOM 181 CG TRP A 10 -10.702 1.926 -5.699 1.00 0.00 C ATOM 182 CD1 TRP A 10 -12.033 1.869 -5.931 1.00 0.00 C ATOM 183 CD2 TRP A 10 -10.052 1.786 -6.996 1.00 0.00 C ATOM 184 NE1 TRP A 10 -12.242 1.704 -7.287 1.00 0.00 N ATOM 185 CE2 TRP A 10 -11.052 1.648 -7.987 1.00 0.00 C ATOM 186 CE3 TRP A 10 -8.707 1.767 -7.402 1.00 0.00 C ATOM 187 CZ2 TRP A 10 -10.726 1.494 -9.336 1.00 0.00 C ATOM 188 CZ3 TRP A 10 -8.375 1.614 -8.757 1.00 0.00 C ATOM 189 CH2 TRP A 10 -9.382 1.477 -9.722 1.00 0.00 C ATOM 0 H TRP A 10 -11.435 0.594 -3.052 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.141 0.168 -4.744 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.812 2.447 -3.636 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.292 2.860 -4.404 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -12.806 1.941 -5.180 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -13.163 1.632 -7.719 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -7.923 1.871 -6.666 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.506 1.389 -10.076 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -7.338 1.602 -9.058 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -9.120 1.358 -10.763 1.00 0.00 H new ATOM 200 N LEU A 11 -8.500 1.524 -1.799 1.00 0.00 N ATOM 201 CA LEU A 11 -7.386 1.783 -0.831 1.00 0.00 C ATOM 202 C LEU A 11 -6.768 0.453 -0.375 1.00 0.00 C ATOM 203 O LEU A 11 -5.570 0.370 -0.171 1.00 0.00 O ATOM 204 CB LEU A 11 -8.024 2.531 0.349 1.00 0.00 C ATOM 205 CG LEU A 11 -8.137 4.024 0.017 1.00 0.00 C ATOM 206 CD1 LEU A 11 -9.137 4.691 0.964 1.00 0.00 C ATOM 207 CD2 LEU A 11 -6.768 4.693 0.177 1.00 0.00 C ATOM 0 H LEU A 11 -9.427 1.783 -1.461 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.582 2.369 -1.276 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.011 2.120 0.561 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.422 2.393 1.247 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.480 4.135 -1.012 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.214 5.751 0.724 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.114 4.222 0.851 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.796 4.576 1.993 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.852 5.754 -0.060 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.424 4.576 1.205 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.053 4.225 -0.500 1.00 0.00 H new ATOM 219 N GLN A 12 -7.571 -0.584 -0.229 1.00 0.00 N ATOM 220 CA GLN A 12 -7.041 -1.921 0.201 1.00 0.00 C ATOM 221 C GLN A 12 -5.976 -2.397 -0.799 1.00 0.00 C ATOM 222 O GLN A 12 -4.952 -2.924 -0.411 1.00 0.00 O ATOM 223 CB GLN A 12 -8.248 -2.869 0.200 1.00 0.00 C ATOM 224 CG GLN A 12 -8.013 -4.019 1.187 1.00 0.00 C ATOM 225 CD GLN A 12 -8.998 -3.910 2.358 1.00 0.00 C ATOM 226 OE1 GLN A 12 -10.197 -3.924 2.159 1.00 0.00 O ATOM 227 NE2 GLN A 12 -8.546 -3.802 3.579 1.00 0.00 N ATOM 0 H GLN A 12 -8.578 -0.557 -0.391 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.573 -1.882 1.185 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -9.150 -2.322 0.474 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -8.408 -3.266 -0.802 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -8.140 -4.976 0.681 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.988 -3.988 1.558 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.541 -3.790 3.751 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -9.198 -3.730 4.360 1.00 0.00 H new ATOM 236 N TYR A 13 -6.210 -2.198 -2.079 1.00 0.00 N ATOM 237 CA TYR A 13 -5.218 -2.614 -3.118 1.00 0.00 C ATOM 238 C TYR A 13 -4.019 -1.653 -3.084 1.00 0.00 C ATOM 239 O TYR A 13 -2.884 -2.069 -3.229 1.00 0.00 O ATOM 240 CB TYR A 13 -5.966 -2.519 -4.453 1.00 0.00 C ATOM 241 CG TYR A 13 -5.124 -3.130 -5.547 1.00 0.00 C ATOM 242 CD1 TYR A 13 -5.128 -4.515 -5.748 1.00 0.00 C ATOM 243 CD2 TYR A 13 -4.336 -2.305 -6.358 1.00 0.00 C ATOM 244 CE1 TYR A 13 -4.342 -5.075 -6.761 1.00 0.00 C ATOM 245 CE2 TYR A 13 -3.552 -2.866 -7.370 1.00 0.00 C ATOM 246 CZ TYR A 13 -3.555 -4.250 -7.572 1.00 0.00 C ATOM 247 OH TYR A 13 -2.778 -4.799 -8.570 1.00 0.00 O ATOM 0 H TYR A 13 -7.055 -1.761 -2.447 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.831 -3.620 -2.958 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.923 -3.037 -4.384 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.184 -1.477 -4.686 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.737 -5.151 -5.122 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.334 -1.236 -6.202 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.343 -6.144 -6.917 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.944 -2.230 -7.996 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.296 -4.086 -9.039 1.00 0.00 H new ATOM 257 N PHE A 14 -4.270 -0.376 -2.883 1.00 0.00 N ATOM 258 CA PHE A 14 -3.161 0.631 -2.823 1.00 0.00 C ATOM 259 C PHE A 14 -2.195 0.296 -1.671 1.00 0.00 C ATOM 260 O PHE A 14 -1.014 0.587 -1.755 1.00 0.00 O ATOM 261 CB PHE A 14 -3.844 1.985 -2.583 1.00 0.00 C ATOM 262 CG PHE A 14 -2.911 3.101 -2.990 1.00 0.00 C ATOM 263 CD1 PHE A 14 -2.884 3.547 -4.318 1.00 0.00 C ATOM 264 CD2 PHE A 14 -2.069 3.688 -2.038 1.00 0.00 C ATOM 265 CE1 PHE A 14 -2.017 4.580 -4.692 1.00 0.00 C ATOM 266 CE2 PHE A 14 -1.202 4.721 -2.412 1.00 0.00 C ATOM 267 CZ PHE A 14 -1.175 5.167 -3.739 1.00 0.00 C ATOM 0 H PHE A 14 -5.205 0.012 -2.757 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.570 0.639 -3.739 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.769 2.044 -3.156 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -4.113 2.087 -1.532 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -3.532 3.094 -5.053 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.088 3.344 -1.015 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.997 4.925 -5.715 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.554 5.174 -1.677 1.00 0.00 H new ATOM 0 HZ PHE A 14 -0.505 5.963 -4.028 1.00 0.00 H new ATOM 277 N ILE A 15 -2.688 -0.315 -0.610 1.00 0.00 N ATOM 278 CA ILE A 15 -1.810 -0.683 0.550 1.00 0.00 C ATOM 279 C ILE A 15 -0.647 -1.575 0.069 1.00 0.00 C ATOM 280 O ILE A 15 0.459 -1.466 0.568 1.00 0.00 O ATOM 281 CB ILE A 15 -2.742 -1.387 1.568 1.00 0.00 C ATOM 282 CG1 ILE A 15 -2.422 -0.892 2.989 1.00 0.00 C ATOM 283 CG2 ILE A 15 -2.619 -2.918 1.518 1.00 0.00 C ATOM 284 CD1 ILE A 15 -0.996 -1.282 3.399 1.00 0.00 C ATOM 0 H ILE A 15 -3.668 -0.575 -0.501 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.336 0.179 1.019 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.767 -1.133 1.298 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.534 0.191 3.034 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.136 -1.316 3.695 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.293 -3.361 2.251 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.883 -3.272 0.521 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.593 -3.208 1.746 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.796 -0.920 4.407 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.895 -2.367 3.376 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.283 -0.836 2.705 1.00 0.00 H new ATOM 296 N THR A 16 -0.887 -2.438 -0.900 1.00 0.00 N ATOM 297 CA THR A 16 0.203 -3.324 -1.427 1.00 0.00 C ATOM 298 C THR A 16 1.302 -2.448 -2.045 1.00 0.00 C ATOM 299 O THR A 16 2.479 -2.679 -1.835 1.00 0.00 O ATOM 300 CB THR A 16 -0.442 -4.219 -2.500 1.00 0.00 C ATOM 301 OG1 THR A 16 -1.688 -4.735 -2.033 1.00 0.00 O ATOM 302 CG2 THR A 16 0.502 -5.375 -2.839 1.00 0.00 C ATOM 0 H THR A 16 -1.795 -2.564 -1.347 1.00 0.00 H new ATOM 0 HA THR A 16 0.654 -3.932 -0.642 1.00 0.00 H new ATOM 0 HB THR A 16 -0.623 -3.623 -3.394 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.088 -5.301 -2.726 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.044 -6.008 -3.599 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.443 -4.977 -3.218 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.692 -5.965 -1.942 1.00 0.00 H new ATOM 310 N ARG A 17 0.918 -1.435 -2.792 1.00 0.00 N ATOM 311 CA ARG A 17 1.928 -0.523 -3.417 1.00 0.00 C ATOM 312 C ARG A 17 2.632 0.282 -2.316 1.00 0.00 C ATOM 313 O ARG A 17 3.825 0.506 -2.381 1.00 0.00 O ATOM 314 CB ARG A 17 1.141 0.399 -4.360 1.00 0.00 C ATOM 315 CG ARG A 17 1.130 -0.200 -5.769 1.00 0.00 C ATOM 316 CD ARG A 17 2.470 0.082 -6.461 1.00 0.00 C ATOM 317 NE ARG A 17 2.604 -0.964 -7.516 1.00 0.00 N ATOM 318 CZ ARG A 17 3.034 -0.640 -8.707 1.00 0.00 C ATOM 319 NH1 ARG A 17 4.320 -0.618 -8.950 1.00 0.00 N ATOM 320 NH2 ARG A 17 2.176 -0.337 -9.648 1.00 0.00 N ATOM 0 H ARG A 17 -0.054 -1.202 -2.994 1.00 0.00 H new ATOM 0 HA ARG A 17 2.696 -1.067 -3.966 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.120 0.522 -3.998 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.594 1.390 -4.378 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.956 -1.275 -5.716 1.00 0.00 H new ATOM 0 HG3 ARG A 17 0.313 0.227 -6.350 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.484 1.081 -6.896 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.296 0.031 -5.752 1.00 0.00 H new ATOM 0 HE ARG A 17 2.360 -1.932 -7.308 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.983 -0.853 -8.211 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.659 -0.366 -9.878 1.00 0.00 H new ATOM 0 HH21 ARG A 17 1.175 -0.354 -9.451 1.00 0.00 H new ATOM 0 HH22 ARG A 17 2.508 -0.084 -10.579 1.00 0.00 H new ATOM 334 N ALA A 18 1.899 0.702 -1.304 1.00 0.00 N ATOM 335 CA ALA A 18 2.506 1.482 -0.178 1.00 0.00 C ATOM 336 C ALA A 18 3.519 0.613 0.588 1.00 0.00 C ATOM 337 O ALA A 18 4.529 1.113 1.043 1.00 0.00 O ATOM 338 CB ALA A 18 1.337 1.877 0.730 1.00 0.00 C ATOM 0 H ALA A 18 0.897 0.534 -1.213 1.00 0.00 H new ATOM 0 HA ALA A 18 3.046 2.358 -0.537 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.712 2.452 1.577 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.627 2.482 0.166 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.839 0.978 1.094 1.00 0.00 H new ATOM 344 N GLU A 19 3.254 -0.672 0.725 1.00 0.00 N ATOM 345 CA GLU A 19 4.189 -1.596 1.452 1.00 0.00 C ATOM 346 C GLU A 19 5.585 -1.548 0.808 1.00 0.00 C ATOM 347 O GLU A 19 6.588 -1.491 1.500 1.00 0.00 O ATOM 348 CB GLU A 19 3.573 -2.995 1.316 1.00 0.00 C ATOM 349 CG GLU A 19 4.002 -3.881 2.493 1.00 0.00 C ATOM 350 CD GLU A 19 5.433 -4.391 2.285 1.00 0.00 C ATOM 351 OE1 GLU A 19 5.667 -5.068 1.295 1.00 0.00 O ATOM 352 OE2 GLU A 19 6.268 -4.099 3.124 1.00 0.00 O ATOM 0 H GLU A 19 2.416 -1.123 0.357 1.00 0.00 H new ATOM 0 HA GLU A 19 4.312 -1.316 2.498 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.486 -2.920 1.285 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.888 -3.449 0.376 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.942 -3.315 3.423 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.319 -4.725 2.589 1.00 0.00 H new ATOM 359 N ALA A 20 5.648 -1.555 -0.508 1.00 0.00 N ATOM 360 CA ALA A 20 6.975 -1.491 -1.205 1.00 0.00 C ATOM 361 C ALA A 20 7.677 -0.181 -0.817 1.00 0.00 C ATOM 362 O ALA A 20 8.861 -0.161 -0.538 1.00 0.00 O ATOM 363 CB ALA A 20 6.663 -1.523 -2.705 1.00 0.00 C ATOM 0 H ALA A 20 4.838 -1.602 -1.126 1.00 0.00 H new ATOM 0 HA ALA A 20 7.634 -2.315 -0.932 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.593 -1.479 -3.271 1.00 0.00 H new ATOM 0 HB2 ALA A 20 6.134 -2.445 -2.947 1.00 0.00 H new ATOM 0 HB3 ALA A 20 6.039 -0.668 -2.965 1.00 0.00 H new ATOM 369 N HIS A 21 6.940 0.907 -0.783 1.00 0.00 N ATOM 370 CA HIS A 21 7.532 2.232 -0.398 1.00 0.00 C ATOM 371 C HIS A 21 7.804 2.259 1.117 1.00 0.00 C ATOM 372 O HIS A 21 8.721 2.918 1.570 1.00 0.00 O ATOM 373 CB HIS A 21 6.480 3.291 -0.755 1.00 0.00 C ATOM 374 CG HIS A 21 6.255 3.342 -2.244 1.00 0.00 C ATOM 375 ND1 HIS A 21 4.994 3.521 -2.788 1.00 0.00 N ATOM 376 CD2 HIS A 21 7.112 3.246 -3.313 1.00 0.00 C ATOM 377 CE1 HIS A 21 5.124 3.526 -4.125 1.00 0.00 C ATOM 378 NE2 HIS A 21 6.396 3.361 -4.500 1.00 0.00 N ATOM 0 H HIS A 21 5.945 0.934 -1.007 1.00 0.00 H new ATOM 0 HA HIS A 21 8.474 2.415 -0.915 1.00 0.00 H new ATOM 0 HB2 HIS A 21 5.542 3.063 -0.249 1.00 0.00 H new ATOM 0 HB3 HIS A 21 6.806 4.268 -0.398 1.00 0.00 H new ATOM 0 HD2 HIS A 21 8.180 3.103 -3.243 1.00 0.00 H new ATOM 0 HE1 HIS A 21 4.301 3.648 -4.813 1.00 0.00 H new ATOM 0 HE2 HIS A 21 6.763 3.327 -5.451 1.00 0.00 H new ATOM 386 N LEU A 22 7.002 1.546 1.887 1.00 0.00 N ATOM 387 CA LEU A 22 7.161 1.492 3.381 1.00 0.00 C ATOM 388 C LEU A 22 8.576 1.057 3.786 1.00 0.00 C ATOM 389 O LEU A 22 9.065 1.457 4.825 1.00 0.00 O ATOM 390 CB LEU A 22 6.133 0.459 3.863 1.00 0.00 C ATOM 391 CG LEU A 22 5.609 0.839 5.250 1.00 0.00 C ATOM 392 CD1 LEU A 22 4.600 1.985 5.128 1.00 0.00 C ATOM 393 CD2 LEU A 22 4.922 -0.376 5.879 1.00 0.00 C ATOM 0 H LEU A 22 6.227 0.987 1.530 1.00 0.00 H new ATOM 0 HA LEU A 22 7.005 2.475 3.825 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.305 0.403 3.157 1.00 0.00 H new ATOM 0 HB3 LEU A 22 6.590 -0.530 3.898 1.00 0.00 H new ATOM 0 HG LEU A 22 6.442 1.159 5.876 1.00 0.00 H new ATOM 0 HD11 LEU A 22 4.230 2.251 6.118 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.085 2.851 4.677 1.00 0.00 H new ATOM 0 HD13 LEU A 22 3.765 1.670 4.502 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.547 -0.111 6.867 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.091 -0.691 5.248 1.00 0.00 H new ATOM 0 HD23 LEU A 22 5.638 -1.192 5.970 1.00 0.00 H new ATOM 405 N GLN A 23 9.237 0.254 2.981 1.00 0.00 N ATOM 406 CA GLN A 23 10.626 -0.199 3.324 1.00 0.00 C ATOM 407 C GLN A 23 11.673 0.857 2.904 1.00 0.00 C ATOM 408 O GLN A 23 12.739 0.510 2.428 1.00 0.00 O ATOM 409 CB GLN A 23 10.814 -1.506 2.539 1.00 0.00 C ATOM 410 CG GLN A 23 10.537 -2.710 3.446 1.00 0.00 C ATOM 411 CD GLN A 23 11.864 -3.317 3.903 1.00 0.00 C ATOM 412 OE1 GLN A 23 12.256 -3.161 5.043 1.00 0.00 O ATOM 413 NE2 GLN A 23 12.585 -4.011 3.062 1.00 0.00 N ATOM 0 H GLN A 23 8.873 -0.108 2.099 1.00 0.00 H new ATOM 0 HA GLN A 23 10.759 -0.342 4.396 1.00 0.00 H new ATOM 0 HB2 GLN A 23 10.141 -1.524 1.682 1.00 0.00 H new ATOM 0 HB3 GLN A 23 11.830 -1.562 2.148 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.949 -2.401 4.310 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.949 -3.455 2.910 1.00 0.00 H new ATOM 0 HE21 GLN A 23 12.262 -4.146 2.104 1.00 0.00 H new ATOM 0 HE22 GLN A 23 13.470 -4.418 3.364 1.00 0.00 H new ATOM 422 N VAL A 24 11.377 2.137 3.080 1.00 0.00 N ATOM 423 CA VAL A 24 12.321 3.248 2.706 1.00 0.00 C ATOM 424 C VAL A 24 12.907 3.008 1.298 1.00 0.00 C ATOM 425 O VAL A 24 14.084 3.209 1.068 1.00 0.00 O ATOM 426 CB VAL A 24 13.414 3.260 3.798 1.00 0.00 C ATOM 427 CG1 VAL A 24 14.295 4.507 3.650 1.00 0.00 C ATOM 428 CG2 VAL A 24 12.776 3.285 5.194 1.00 0.00 C ATOM 0 H VAL A 24 10.495 2.460 3.478 1.00 0.00 H new ATOM 0 HA VAL A 24 11.819 4.215 2.659 1.00 0.00 H new ATOM 0 HB VAL A 24 14.016 2.359 3.682 1.00 0.00 H new ATOM 0 HG11 VAL A 24 15.062 4.505 4.425 1.00 0.00 H new ATOM 0 HG12 VAL A 24 14.770 4.502 2.669 1.00 0.00 H new ATOM 0 HG13 VAL A 24 13.680 5.401 3.751 1.00 0.00 H new ATOM 0 HG21 VAL A 24 13.559 3.293 5.952 1.00 0.00 H new ATOM 0 HG22 VAL A 24 12.162 4.179 5.297 1.00 0.00 H new ATOM 0 HG23 VAL A 24 12.153 2.400 5.325 1.00 0.00 H new ATOM 438 N TRP A 25 12.079 2.574 0.363 1.00 0.00 N ATOM 439 CA TRP A 25 12.537 2.297 -1.044 1.00 0.00 C ATOM 440 C TRP A 25 13.764 1.356 -1.058 1.00 0.00 C ATOM 441 O TRP A 25 14.675 1.513 -1.855 1.00 0.00 O ATOM 442 CB TRP A 25 12.852 3.671 -1.657 1.00 0.00 C ATOM 443 CG TRP A 25 11.668 4.159 -2.435 1.00 0.00 C ATOM 444 CD1 TRP A 25 10.643 4.885 -1.927 1.00 0.00 C ATOM 445 CD2 TRP A 25 11.369 3.969 -3.850 1.00 0.00 C ATOM 446 NE1 TRP A 25 9.736 5.151 -2.938 1.00 0.00 N ATOM 447 CE2 TRP A 25 10.139 4.608 -4.142 1.00 0.00 C ATOM 448 CE3 TRP A 25 12.038 3.312 -4.898 1.00 0.00 C ATOM 449 CZ2 TRP A 25 9.595 4.594 -5.428 1.00 0.00 C ATOM 450 CZ3 TRP A 25 11.493 3.295 -6.191 1.00 0.00 C ATOM 451 CH2 TRP A 25 10.275 3.935 -6.455 1.00 0.00 C ATOM 0 H TRP A 25 11.087 2.398 0.522 1.00 0.00 H new ATOM 0 HA TRP A 25 11.773 1.780 -1.624 1.00 0.00 H new ATOM 0 HB2 TRP A 25 13.101 4.383 -0.870 1.00 0.00 H new ATOM 0 HB3 TRP A 25 13.723 3.599 -2.308 1.00 0.00 H new ATOM 0 HD1 TRP A 25 10.549 5.204 -0.900 1.00 0.00 H new ATOM 0 HE1 TRP A 25 8.875 5.683 -2.809 1.00 0.00 H new ATOM 0 HE3 TRP A 25 12.978 2.817 -4.706 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 8.656 5.089 -5.627 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 12.015 2.786 -6.987 1.00 0.00 H new ATOM 0 HH2 TRP A 25 9.862 3.919 -7.453 1.00 0.00 H new ATOM 462 N ILE A 26 13.781 0.377 -0.179 1.00 0.00 N ATOM 463 CA ILE A 26 14.920 -0.594 -0.110 1.00 0.00 C ATOM 464 C ILE A 26 14.351 -2.021 -0.008 1.00 0.00 C ATOM 465 O ILE A 26 13.654 -2.331 0.938 1.00 0.00 O ATOM 466 CB ILE A 26 15.711 -0.221 1.157 1.00 0.00 C ATOM 467 CG1 ILE A 26 16.407 1.134 0.972 1.00 0.00 C ATOM 468 CG2 ILE A 26 16.779 -1.280 1.457 1.00 0.00 C ATOM 469 CD1 ILE A 26 16.593 1.802 2.337 1.00 0.00 C ATOM 0 H ILE A 26 13.041 0.209 0.503 1.00 0.00 H new ATOM 0 HA ILE A 26 15.563 -0.556 -0.990 1.00 0.00 H new ATOM 0 HB ILE A 26 15.006 -0.166 1.986 1.00 0.00 H new ATOM 0 HG12 ILE A 26 17.374 0.995 0.488 1.00 0.00 H new ATOM 0 HG13 ILE A 26 15.813 1.774 0.320 1.00 0.00 H new ATOM 0 HG21 ILE A 26 17.328 -0.999 2.356 1.00 0.00 H new ATOM 0 HG22 ILE A 26 16.300 -2.247 1.612 1.00 0.00 H new ATOM 0 HG23 ILE A 26 17.470 -1.348 0.617 1.00 0.00 H new ATOM 0 HD11 ILE A 26 17.087 2.765 2.207 1.00 0.00 H new ATOM 0 HD12 ILE A 26 15.620 1.954 2.803 1.00 0.00 H new ATOM 0 HD13 ILE A 26 17.205 1.163 2.974 1.00 0.00 H new