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= -0.0592 X(o=-0.059,f=-0.34) 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= -0.0179 X(o=-0.018,f=-0.11) USER MOD Single : A 23 GLN : amide:sc= 0.931 K(o=0.93,f=0) USER MOD ----------------------------------------------------------------- ATOM 114 N LEU A 7 -13.548 3.468 -2.374 1.00 0.00 N ATOM 115 CA LEU A 7 -12.338 3.806 -1.551 1.00 0.00 C ATOM 116 C LEU A 7 -11.805 2.555 -0.838 1.00 0.00 C ATOM 117 O LEU A 7 -10.605 2.379 -0.729 1.00 0.00 O ATOM 118 CB LEU A 7 -12.803 4.856 -0.528 1.00 0.00 C ATOM 119 CG LEU A 7 -12.458 6.276 -1.004 1.00 0.00 C ATOM 120 CD1 LEU A 7 -10.943 6.428 -1.178 1.00 0.00 C ATOM 121 CD2 LEU A 7 -13.156 6.570 -2.339 1.00 0.00 C ATOM 0 HA LEU A 7 -11.527 4.187 -2.171 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -13.879 4.770 -0.377 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -12.329 4.666 0.435 1.00 0.00 H new ATOM 0 HG LEU A 7 -12.804 6.984 -0.251 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -10.715 7.439 -1.515 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -10.447 6.243 -0.225 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -10.588 5.710 -1.917 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.904 7.579 -2.667 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.825 5.852 -3.089 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -14.235 6.489 -2.211 1.00 0.00 H new ATOM 133 N ILE A 8 -12.683 1.693 -0.364 1.00 0.00 N ATOM 134 CA ILE A 8 -12.234 0.443 0.335 1.00 0.00 C ATOM 135 C ILE A 8 -11.378 -0.382 -0.636 1.00 0.00 C ATOM 136 O ILE A 8 -10.294 -0.809 -0.292 1.00 0.00 O ATOM 137 CB ILE A 8 -13.506 -0.331 0.729 1.00 0.00 C ATOM 138 CG1 ILE A 8 -14.361 0.504 1.693 1.00 0.00 C ATOM 139 CG2 ILE A 8 -13.124 -1.647 1.420 1.00 0.00 C ATOM 140 CD1 ILE A 8 -15.834 0.113 1.541 1.00 0.00 C ATOM 0 H ILE A 8 -13.695 1.805 -0.433 1.00 0.00 H new ATOM 0 HA ILE A 8 -11.637 0.661 1.221 1.00 0.00 H new ATOM 0 HB ILE A 8 -14.076 -0.539 -0.176 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -14.035 0.340 2.720 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -14.232 1.566 1.483 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -14.029 -2.189 1.696 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -12.529 -2.256 0.739 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -12.542 -1.432 2.316 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -16.440 0.706 2.226 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -16.156 0.299 0.516 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -15.955 -0.945 1.773 1.00 0.00 H new ATOM 152 N TRP A 9 -11.861 -0.592 -1.842 1.00 0.00 N ATOM 153 CA TRP A 9 -11.086 -1.375 -2.856 1.00 0.00 C ATOM 154 C TRP A 9 -9.779 -0.637 -3.178 1.00 0.00 C ATOM 155 O TRP A 9 -8.728 -1.244 -3.243 1.00 0.00 O ATOM 156 CB TRP A 9 -11.987 -1.459 -4.097 1.00 0.00 C ATOM 157 CG TRP A 9 -11.490 -2.530 -5.019 1.00 0.00 C ATOM 158 CD1 TRP A 9 -10.575 -2.354 -6.002 1.00 0.00 C ATOM 159 CD2 TRP A 9 -11.865 -3.938 -5.061 1.00 0.00 C ATOM 160 NE1 TRP A 9 -10.365 -3.563 -6.642 1.00 0.00 N ATOM 161 CE2 TRP A 9 -11.137 -4.570 -6.098 1.00 0.00 C ATOM 162 CE3 TRP A 9 -12.757 -4.720 -4.306 1.00 0.00 C ATOM 163 CZ2 TRP A 9 -11.291 -5.930 -6.376 1.00 0.00 C ATOM 164 CZ3 TRP A 9 -12.914 -6.087 -4.583 1.00 0.00 C ATOM 165 CH2 TRP A 9 -12.183 -6.691 -5.614 1.00 0.00 C ATOM 0 H TRP A 9 -12.766 -0.251 -2.167 1.00 0.00 H new ATOM 0 HA TRP A 9 -10.821 -2.370 -2.499 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -13.013 -1.673 -3.798 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -11.999 -0.499 -4.614 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -10.088 -1.421 -6.247 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -9.719 -3.694 -7.420 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -13.325 -4.266 -3.508 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -10.726 -6.390 -7.173 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -13.603 -6.677 -3.997 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -12.308 -7.744 -5.820 1.00 0.00 H new ATOM 176 N TRP A 10 -9.844 0.664 -3.369 1.00 0.00 N ATOM 177 CA TRP A 10 -8.617 1.466 -3.679 1.00 0.00 C ATOM 178 C TRP A 10 -7.600 1.330 -2.533 1.00 0.00 C ATOM 179 O TRP A 10 -6.460 0.967 -2.758 1.00 0.00 O ATOM 180 CB TRP A 10 -9.105 2.921 -3.843 1.00 0.00 C ATOM 181 CG TRP A 10 -8.000 3.890 -3.537 1.00 0.00 C ATOM 182 CD1 TRP A 10 -8.021 4.799 -2.536 1.00 0.00 C ATOM 183 CD2 TRP A 10 -6.716 4.052 -4.207 1.00 0.00 C ATOM 184 NE1 TRP A 10 -6.835 5.510 -2.551 1.00 0.00 N ATOM 185 CE2 TRP A 10 -5.998 5.088 -3.563 1.00 0.00 C ATOM 186 CE3 TRP A 10 -6.112 3.408 -5.301 1.00 0.00 C ATOM 187 CZ2 TRP A 10 -4.725 5.471 -3.991 1.00 0.00 C ATOM 188 CZ3 TRP A 10 -4.834 3.790 -5.733 1.00 0.00 C ATOM 189 CH2 TRP A 10 -4.142 4.819 -5.081 1.00 0.00 C ATOM 0 H TRP A 10 -10.706 1.207 -3.322 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.111 1.125 -4.582 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.461 3.078 -4.861 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.950 3.103 -3.179 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -8.832 4.946 -1.838 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -6.607 6.256 -1.894 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.636 2.614 -5.812 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.196 6.264 -3.484 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.380 3.288 -6.574 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.158 5.108 -5.421 1.00 0.00 H new ATOM 200 N LEU A 11 -8.009 1.620 -1.317 1.00 0.00 N ATOM 201 CA LEU A 11 -7.074 1.513 -0.151 1.00 0.00 C ATOM 202 C LEU A 11 -6.629 0.058 0.044 1.00 0.00 C ATOM 203 O LEU A 11 -5.461 -0.197 0.249 1.00 0.00 O ATOM 204 CB LEU A 11 -7.858 2.018 1.067 1.00 0.00 C ATOM 205 CG LEU A 11 -7.940 3.550 1.033 1.00 0.00 C ATOM 206 CD1 LEU A 11 -9.003 4.032 2.024 1.00 0.00 C ATOM 207 CD2 LEU A 11 -6.584 4.152 1.414 1.00 0.00 C ATOM 0 H LEU A 11 -8.953 1.927 -1.083 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.169 2.100 -0.304 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.861 1.591 1.068 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.371 1.691 1.986 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.208 3.869 0.026 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.059 5.120 1.997 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -9.971 3.612 1.751 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.737 3.707 3.030 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.649 5.240 1.388 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.312 3.829 2.419 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.825 3.817 0.707 1.00 0.00 H new ATOM 219 N GLN A 12 -7.541 -0.886 -0.029 1.00 0.00 N ATOM 220 CA GLN A 12 -7.168 -2.331 0.144 1.00 0.00 C ATOM 221 C GLN A 12 -6.151 -2.765 -0.927 1.00 0.00 C ATOM 222 O GLN A 12 -5.338 -3.638 -0.689 1.00 0.00 O ATOM 223 CB GLN A 12 -8.477 -3.118 -0.004 1.00 0.00 C ATOM 224 CG GLN A 12 -8.276 -4.564 0.455 1.00 0.00 C ATOM 225 CD GLN A 12 -8.232 -4.619 1.984 1.00 0.00 C ATOM 226 OE1 GLN A 12 -7.176 -4.521 2.574 1.00 0.00 O ATOM 227 NE2 GLN A 12 -9.340 -4.770 2.658 1.00 0.00 N ATOM 0 H GLN A 12 -8.532 -0.717 -0.202 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.698 -2.509 1.111 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -9.263 -2.647 0.587 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -8.805 -3.100 -1.043 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -9.087 -5.190 0.082 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -7.350 -4.962 0.040 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -10.229 -4.853 2.165 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -9.316 -4.805 3.677 1.00 0.00 H new ATOM 236 N TYR A 13 -6.187 -2.160 -2.093 1.00 0.00 N ATOM 237 CA TYR A 13 -5.225 -2.520 -3.179 1.00 0.00 C ATOM 238 C TYR A 13 -3.957 -1.669 -3.031 1.00 0.00 C ATOM 239 O TYR A 13 -2.853 -2.162 -3.163 1.00 0.00 O ATOM 240 CB TYR A 13 -5.952 -2.189 -4.489 1.00 0.00 C ATOM 241 CG TYR A 13 -5.460 -3.087 -5.599 1.00 0.00 C ATOM 242 CD1 TYR A 13 -4.254 -2.805 -6.250 1.00 0.00 C ATOM 243 CD2 TYR A 13 -6.217 -4.203 -5.976 1.00 0.00 C ATOM 244 CE1 TYR A 13 -3.805 -3.640 -7.279 1.00 0.00 C ATOM 245 CE2 TYR A 13 -5.769 -5.037 -7.004 1.00 0.00 C ATOM 246 CZ TYR A 13 -4.562 -4.756 -7.656 1.00 0.00 C ATOM 247 OH TYR A 13 -4.121 -5.578 -8.670 1.00 0.00 O ATOM 0 H TYR A 13 -6.850 -1.425 -2.338 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.924 -3.567 -3.147 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.027 -2.315 -4.359 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.783 -1.145 -4.754 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.671 -1.944 -5.959 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.147 -4.419 -5.472 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.874 -3.424 -7.783 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.353 -5.897 -7.295 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.764 -6.306 -8.804 1.00 0.00 H new ATOM 257 N PHE A 14 -4.120 -0.394 -2.756 1.00 0.00 N ATOM 258 CA PHE A 14 -2.947 0.517 -2.591 1.00 0.00 C ATOM 259 C PHE A 14 -2.214 0.274 -1.261 1.00 0.00 C ATOM 260 O PHE A 14 -1.084 0.688 -1.125 1.00 0.00 O ATOM 261 CB PHE A 14 -3.513 1.941 -2.645 1.00 0.00 C ATOM 262 CG PHE A 14 -2.394 2.929 -2.883 1.00 0.00 C ATOM 263 CD1 PHE A 14 -1.676 2.903 -4.087 1.00 0.00 C ATOM 264 CD2 PHE A 14 -2.075 3.873 -1.901 1.00 0.00 C ATOM 265 CE1 PHE A 14 -0.641 3.819 -4.306 1.00 0.00 C ATOM 266 CE2 PHE A 14 -1.040 4.789 -2.119 1.00 0.00 C ATOM 267 CZ PHE A 14 -0.322 4.763 -3.322 1.00 0.00 C ATOM 0 H PHE A 14 -5.028 0.056 -2.638 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.209 0.342 -3.374 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.253 2.018 -3.441 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -4.024 2.175 -1.711 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -1.922 2.175 -4.846 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.628 3.895 -0.974 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.088 3.798 -5.234 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.794 5.517 -1.360 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.477 5.470 -3.490 1.00 0.00 H new ATOM 277 N ILE A 15 -2.820 -0.379 -0.289 1.00 0.00 N ATOM 278 CA ILE A 15 -2.112 -0.624 1.015 1.00 0.00 C ATOM 279 C ILE A 15 -0.863 -1.497 0.776 1.00 0.00 C ATOM 280 O ILE A 15 0.197 -1.216 1.308 1.00 0.00 O ATOM 281 CB ILE A 15 -3.148 -1.285 1.958 1.00 0.00 C ATOM 282 CG1 ILE A 15 -2.781 -0.996 3.425 1.00 0.00 C ATOM 283 CG2 ILE A 15 -3.265 -2.800 1.739 1.00 0.00 C ATOM 284 CD1 ILE A 15 -1.468 -1.684 3.823 1.00 0.00 C ATOM 0 H ILE A 15 -3.768 -0.750 -0.343 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.747 0.295 1.473 1.00 0.00 H new ATOM 0 HB ILE A 15 -4.119 -0.850 1.723 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.688 0.080 3.573 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.585 -1.339 4.076 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.005 -3.211 2.426 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.575 -2.996 0.713 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.299 -3.270 1.923 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.240 -1.458 4.865 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.570 -2.762 3.699 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.660 -1.321 3.188 1.00 0.00 H new ATOM 296 N THR A 16 -0.979 -2.535 -0.025 1.00 0.00 N ATOM 297 CA THR A 16 0.200 -3.416 -0.310 1.00 0.00 C ATOM 298 C THR A 16 1.190 -2.650 -1.203 1.00 0.00 C ATOM 299 O THR A 16 2.388 -2.693 -0.986 1.00 0.00 O ATOM 300 CB THR A 16 -0.374 -4.654 -1.021 1.00 0.00 C ATOM 301 OG1 THR A 16 -1.115 -5.432 -0.084 1.00 0.00 O ATOM 302 CG2 THR A 16 0.748 -5.512 -1.617 1.00 0.00 C ATOM 0 H THR A 16 -1.843 -2.809 -0.494 1.00 0.00 H new ATOM 0 HA THR A 16 0.743 -3.712 0.588 1.00 0.00 H new ATOM 0 HB THR A 16 -1.023 -4.320 -1.831 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.484 -6.221 -0.533 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.317 -6.381 -2.114 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.312 -4.923 -2.340 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.415 -5.843 -0.821 1.00 0.00 H new ATOM 310 N ARG A 17 0.689 -1.944 -2.194 1.00 0.00 N ATOM 311 CA ARG A 17 1.580 -1.156 -3.104 1.00 0.00 C ATOM 312 C ARG A 17 2.263 -0.034 -2.307 1.00 0.00 C ATOM 313 O ARG A 17 3.429 0.246 -2.510 1.00 0.00 O ATOM 314 CB ARG A 17 0.661 -0.576 -4.184 1.00 0.00 C ATOM 315 CG ARG A 17 1.495 -0.136 -5.391 1.00 0.00 C ATOM 316 CD ARG A 17 0.573 0.093 -6.595 1.00 0.00 C ATOM 317 NE ARG A 17 0.971 1.415 -7.162 1.00 0.00 N ATOM 318 CZ ARG A 17 1.046 1.572 -8.457 1.00 0.00 C ATOM 319 NH1 ARG A 17 -0.048 1.781 -9.147 1.00 0.00 N ATOM 320 NH2 ARG A 17 2.208 1.518 -9.054 1.00 0.00 N ATOM 0 H ARG A 17 -0.306 -1.881 -2.410 1.00 0.00 H new ATOM 0 HA ARG A 17 2.367 -1.767 -3.546 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.073 -1.322 -4.489 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.106 0.273 -3.785 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.038 0.779 -5.157 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.239 -0.896 -5.629 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.689 -0.701 -7.333 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.474 0.096 -6.292 1.00 0.00 H new ATOM 0 HE ARG A 17 1.184 2.195 -6.540 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.950 1.820 -8.673 1.00 0.00 H new ATOM 0 HH12 ARG A 17 0.003 1.904 -10.158 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.054 1.353 -8.509 1.00 0.00 H new ATOM 0 HH22 ARG A 17 2.268 1.640 -10.065 1.00 0.00 H new ATOM 334 N ALA A 18 1.540 0.596 -1.403 1.00 0.00 N ATOM 335 CA ALA A 18 2.127 1.698 -0.574 1.00 0.00 C ATOM 336 C ALA A 18 3.280 1.149 0.275 1.00 0.00 C ATOM 337 O ALA A 18 4.337 1.748 0.331 1.00 0.00 O ATOM 338 CB ALA A 18 0.990 2.211 0.318 1.00 0.00 C ATOM 0 H ALA A 18 0.561 0.389 -1.205 1.00 0.00 H new ATOM 0 HA ALA A 18 2.531 2.501 -1.190 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.359 3.020 0.949 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.176 2.580 -0.306 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.626 1.398 0.946 1.00 0.00 H new ATOM 344 N GLU A 19 3.088 0.015 0.924 1.00 0.00 N ATOM 345 CA GLU A 19 4.182 -0.578 1.761 1.00 0.00 C ATOM 346 C GLU A 19 5.380 -0.943 0.869 1.00 0.00 C ATOM 347 O GLU A 19 6.518 -0.816 1.284 1.00 0.00 O ATOM 348 CB GLU A 19 3.597 -1.827 2.433 1.00 0.00 C ATOM 349 CG GLU A 19 4.058 -1.890 3.897 1.00 0.00 C ATOM 350 CD GLU A 19 5.566 -2.157 3.970 1.00 0.00 C ATOM 351 OE1 GLU A 19 5.960 -3.288 3.731 1.00 0.00 O ATOM 352 OE2 GLU A 19 6.299 -1.226 4.266 1.00 0.00 O ATOM 0 H GLU A 19 2.220 -0.521 0.907 1.00 0.00 H new ATOM 0 HA GLU A 19 4.538 0.126 2.513 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.508 -1.802 2.385 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.919 -2.722 1.901 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.823 -0.952 4.400 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.517 -2.677 4.422 1.00 0.00 H new ATOM 359 N ALA A 20 5.133 -1.374 -0.353 1.00 0.00 N ATOM 360 CA ALA A 20 6.256 -1.727 -1.284 1.00 0.00 C ATOM 361 C ALA A 20 7.164 -0.500 -1.463 1.00 0.00 C ATOM 362 O ALA A 20 8.370 -0.624 -1.581 1.00 0.00 O ATOM 363 CB ALA A 20 5.594 -2.114 -2.611 1.00 0.00 C ATOM 0 H ALA A 20 4.199 -1.496 -0.743 1.00 0.00 H new ATOM 0 HA ALA A 20 6.872 -2.543 -0.906 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.362 -2.383 -3.336 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.931 -2.964 -2.452 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.018 -1.270 -2.990 1.00 0.00 H new ATOM 369 N HIS A 21 6.585 0.682 -1.467 1.00 0.00 N ATOM 370 CA HIS A 21 7.396 1.934 -1.617 1.00 0.00 C ATOM 371 C HIS A 21 8.020 2.322 -0.263 1.00 0.00 C ATOM 372 O HIS A 21 9.019 3.013 -0.221 1.00 0.00 O ATOM 373 CB HIS A 21 6.414 3.015 -2.085 1.00 0.00 C ATOM 374 CG HIS A 21 5.952 2.715 -3.486 1.00 0.00 C ATOM 375 ND1 HIS A 21 6.839 2.474 -4.524 1.00 0.00 N ATOM 376 CD2 HIS A 21 4.697 2.610 -4.034 1.00 0.00 C ATOM 377 CE1 HIS A 21 6.114 2.239 -5.632 1.00 0.00 C ATOM 378 NE2 HIS A 21 4.802 2.309 -5.390 1.00 0.00 N ATOM 0 H HIS A 21 5.580 0.832 -1.372 1.00 0.00 H new ATOM 0 HA HIS A 21 8.213 1.806 -2.327 1.00 0.00 H new ATOM 0 HB2 HIS A 21 5.558 3.057 -1.412 1.00 0.00 H new ATOM 0 HB3 HIS A 21 6.894 3.993 -2.052 1.00 0.00 H new ATOM 0 HD2 HIS A 21 3.770 2.741 -3.496 1.00 0.00 H new ATOM 0 HE1 HIS A 21 6.541 2.020 -6.600 1.00 0.00 H new ATOM 0 HE2 HIS A 21 4.041 2.172 -6.055 1.00 0.00 H new ATOM 386 N LEU A 22 7.440 1.879 0.835 1.00 0.00 N ATOM 387 CA LEU A 22 7.983 2.206 2.195 1.00 0.00 C ATOM 388 C LEU A 22 9.193 1.322 2.546 1.00 0.00 C ATOM 389 O LEU A 22 10.056 1.737 3.298 1.00 0.00 O ATOM 390 CB LEU A 22 6.834 1.932 3.175 1.00 0.00 C ATOM 391 CG LEU A 22 6.174 3.250 3.596 1.00 0.00 C ATOM 392 CD1 LEU A 22 5.195 3.710 2.515 1.00 0.00 C ATOM 393 CD2 LEU A 22 5.413 3.041 4.910 1.00 0.00 C ATOM 0 H LEU A 22 6.602 1.297 0.843 1.00 0.00 H new ATOM 0 HA LEU A 22 8.328 3.239 2.237 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.096 1.280 2.709 1.00 0.00 H new ATOM 0 HB3 LEU A 22 7.212 1.409 4.053 1.00 0.00 H new ATOM 0 HG LEU A 22 6.945 4.009 3.732 1.00 0.00 H new ATOM 0 HD11 LEU A 22 4.730 4.647 2.821 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.732 3.860 1.578 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.425 2.951 2.375 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.943 3.977 5.211 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.647 2.279 4.769 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.108 2.718 5.685 1.00 0.00 H new ATOM 405 N GLN A 23 9.271 0.120 2.022 1.00 0.00 N ATOM 406 CA GLN A 23 10.432 -0.776 2.342 1.00 0.00 C ATOM 407 C GLN A 23 11.633 -0.498 1.413 1.00 0.00 C ATOM 408 O GLN A 23 12.199 -1.404 0.826 1.00 0.00 O ATOM 409 CB GLN A 23 9.897 -2.214 2.188 1.00 0.00 C ATOM 410 CG GLN A 23 9.462 -2.494 0.740 1.00 0.00 C ATOM 411 CD GLN A 23 10.039 -3.834 0.273 1.00 0.00 C ATOM 412 OE1 GLN A 23 9.306 -4.768 0.009 1.00 0.00 O ATOM 413 NE2 GLN A 23 11.331 -3.975 0.155 1.00 0.00 N ATOM 0 H GLN A 23 8.581 -0.280 1.386 1.00 0.00 H new ATOM 0 HA GLN A 23 10.809 -0.605 3.350 1.00 0.00 H new ATOM 0 HB2 GLN A 23 10.669 -2.925 2.483 1.00 0.00 H new ATOM 0 HB3 GLN A 23 9.052 -2.364 2.860 1.00 0.00 H new ATOM 0 HG2 GLN A 23 8.374 -2.514 0.675 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.806 -1.692 0.086 1.00 0.00 H new ATOM 0 HE21 GLN A 23 11.951 -3.196 0.375 1.00 0.00 H new ATOM 0 HE22 GLN A 23 11.721 -4.865 -0.157 1.00 0.00 H new ATOM 422 N VAL A 24 12.031 0.748 1.280 1.00 0.00 N ATOM 423 CA VAL A 24 13.193 1.092 0.395 1.00 0.00 C ATOM 424 C VAL A 24 14.262 1.921 1.144 1.00 0.00 C ATOM 425 O VAL A 24 15.192 2.421 0.539 1.00 0.00 O ATOM 426 CB VAL A 24 12.563 1.864 -0.779 1.00 0.00 C ATOM 427 CG1 VAL A 24 12.270 3.319 -0.394 1.00 0.00 C ATOM 428 CG2 VAL A 24 13.508 1.843 -1.985 1.00 0.00 C ATOM 0 H VAL A 24 11.599 1.544 1.749 1.00 0.00 H new ATOM 0 HA VAL A 24 13.731 0.208 0.054 1.00 0.00 H new ATOM 0 HB VAL A 24 11.623 1.375 -1.034 1.00 0.00 H new ATOM 0 HG11 VAL A 24 11.826 3.838 -1.244 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.577 3.340 0.447 1.00 0.00 H new ATOM 0 HG13 VAL A 24 13.199 3.815 -0.111 1.00 0.00 H new ATOM 0 HG21 VAL A 24 13.055 2.391 -2.811 1.00 0.00 H new ATOM 0 HG22 VAL A 24 14.454 2.311 -1.714 1.00 0.00 H new ATOM 0 HG23 VAL A 24 13.687 0.812 -2.289 1.00 0.00 H new ATOM 438 N TRP A 25 14.140 2.064 2.445 1.00 0.00 N ATOM 439 CA TRP A 25 15.145 2.854 3.227 1.00 0.00 C ATOM 440 C TRP A 25 15.999 1.916 4.091 1.00 0.00 C ATOM 441 O TRP A 25 17.213 2.018 4.103 1.00 0.00 O ATOM 442 CB TRP A 25 14.331 3.816 4.100 1.00 0.00 C ATOM 443 CG TRP A 25 13.921 5.011 3.294 1.00 0.00 C ATOM 444 CD1 TRP A 25 14.718 6.065 3.000 1.00 0.00 C ATOM 445 CD2 TRP A 25 12.631 5.291 2.674 1.00 0.00 C ATOM 446 NE1 TRP A 25 14.001 6.972 2.240 1.00 0.00 N ATOM 447 CE2 TRP A 25 12.709 6.541 2.013 1.00 0.00 C ATOM 448 CE3 TRP A 25 11.414 4.591 2.623 1.00 0.00 C ATOM 449 CZ2 TRP A 25 11.617 7.073 1.325 1.00 0.00 C ATOM 450 CZ3 TRP A 25 10.316 5.124 1.932 1.00 0.00 C ATOM 451 CH2 TRP A 25 10.416 6.362 1.285 1.00 0.00 C ATOM 0 H TRP A 25 13.383 1.665 3.000 1.00 0.00 H new ATOM 0 HA TRP A 25 15.831 3.397 2.578 1.00 0.00 H new ATOM 0 HB2 TRP A 25 13.448 3.309 4.490 1.00 0.00 H new ATOM 0 HB3 TRP A 25 14.923 4.131 4.959 1.00 0.00 H new ATOM 0 HD1 TRP A 25 15.747 6.179 3.309 1.00 0.00 H new ATOM 0 HE1 TRP A 25 14.381 7.852 1.890 1.00 0.00 H new ATOM 0 HE3 TRP A 25 11.323 3.636 3.119 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 11.701 8.028 0.827 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 9.386 4.575 1.899 1.00 0.00 H new ATOM 0 HH2 TRP A 25 9.566 6.766 0.756 1.00 0.00 H new ATOM 462 N ILE A 26 15.379 1.005 4.807 1.00 0.00 N ATOM 463 CA ILE A 26 16.156 0.056 5.668 1.00 0.00 C ATOM 464 C ILE A 26 16.695 -1.101 4.808 1.00 0.00 C ATOM 465 O ILE A 26 15.957 -1.673 4.027 1.00 0.00 O ATOM 466 CB ILE A 26 15.165 -0.458 6.729 1.00 0.00 C ATOM 467 CG1 ILE A 26 14.684 0.704 7.620 1.00 0.00 C ATOM 468 CG2 ILE A 26 15.831 -1.528 7.602 1.00 0.00 C ATOM 469 CD1 ILE A 26 15.859 1.332 8.383 1.00 0.00 C ATOM 0 H ILE A 26 14.367 0.879 4.832 1.00 0.00 H new ATOM 0 HA ILE A 26 17.015 0.535 6.138 1.00 0.00 H new ATOM 0 HB ILE A 26 14.308 -0.894 6.216 1.00 0.00 H new ATOM 0 HG12 ILE A 26 14.198 1.462 7.005 1.00 0.00 H new ATOM 0 HG13 ILE A 26 13.938 0.341 8.327 1.00 0.00 H new ATOM 0 HG21 ILE A 26 15.120 -1.883 8.348 1.00 0.00 H new ATOM 0 HG22 ILE A 26 16.148 -2.362 6.976 1.00 0.00 H new ATOM 0 HG23 ILE A 26 16.699 -1.100 8.103 1.00 0.00 H new ATOM 0 HD11 ILE A 26 15.494 2.150 9.005 1.00 0.00 H new ATOM 0 HD12 ILE A 26 16.328 0.577 9.015 1.00 0.00 H new ATOM 0 HD13 ILE A 26 16.591 1.716 7.672 1.00 0.00 H new