USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 220 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 15 SER OG : rot -103:sc= -0.333 USER MOD Single : A 24 MET CE :methyl -115:sc= 0 (180deg=-0.0412) USER MOD Single : A 32 LYS NZ :NH3+ 175:sc= -1.17 (180deg=-1.3) USER MOD ----------------------------------------------------------------- ATOM 98 N PRO A 8 17.580 4.851 -18.067 1.00 0.00 N ATOM 99 CA PRO A 8 16.472 5.528 -18.789 1.00 0.00 C ATOM 100 C PRO A 8 15.614 6.374 -17.853 1.00 0.00 C ATOM 101 O PRO A 8 15.274 5.939 -16.753 1.00 0.00 O ATOM 102 CB PRO A 8 15.660 4.392 -19.416 1.00 0.00 C ATOM 103 CG PRO A 8 16.032 3.142 -18.683 1.00 0.00 C ATOM 104 CD PRO A 8 17.338 3.403 -17.925 1.00 0.00 C ATOM 0 HA PRO A 8 16.848 6.226 -19.537 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.591 4.587 -19.330 1.00 0.00 H new ATOM 0 HB3 PRO A 8 15.883 4.298 -20.479 1.00 0.00 H new ATOM 0 HG2 PRO A 8 15.240 2.858 -17.990 1.00 0.00 H new ATOM 0 HG3 PRO A 8 16.157 2.314 -19.381 1.00 0.00 H new ATOM 0 HD2 PRO A 8 17.249 3.119 -16.876 1.00 0.00 H new ATOM 0 HD3 PRO A 8 18.160 2.823 -18.344 1.00 0.00 H new ATOM 109 N LEU A 9 15.255 7.574 -18.292 1.00 0.00 N ATOM 110 CA LEU A 9 14.426 8.450 -17.473 1.00 0.00 C ATOM 111 C LEU A 9 13.229 7.673 -16.934 1.00 0.00 C ATOM 112 O LEU A 9 12.784 7.894 -15.809 1.00 0.00 O ATOM 113 CB LEU A 9 13.935 9.639 -18.306 1.00 0.00 C ATOM 114 CG LEU A 9 14.686 10.916 -17.906 1.00 0.00 C ATOM 115 CD1 LEU A 9 14.322 11.306 -16.471 1.00 0.00 C ATOM 116 CD2 LEU A 9 16.197 10.676 -18.003 1.00 0.00 C ATOM 0 H LEU A 9 15.520 7.959 -19.198 1.00 0.00 H new ATOM 0 HA LEU A 9 15.021 8.821 -16.639 1.00 0.00 H new ATOM 0 HB2 LEU A 9 14.087 9.437 -19.366 1.00 0.00 H new ATOM 0 HB3 LEU A 9 12.864 9.778 -18.158 1.00 0.00 H new ATOM 0 HG LEU A 9 14.402 11.723 -18.581 1.00 0.00 H new ATOM 0 HD11 LEU A 9 14.859 12.213 -16.193 1.00 0.00 H new ATOM 0 HD12 LEU A 9 13.249 11.484 -16.403 1.00 0.00 H new ATOM 0 HD13 LEU A 9 14.599 10.499 -15.793 1.00 0.00 H new ATOM 0 HD21 LEU A 9 16.729 11.584 -17.719 1.00 0.00 H new ATOM 0 HD22 LEU A 9 16.480 9.865 -17.333 1.00 0.00 H new ATOM 0 HD23 LEU A 9 16.458 10.408 -19.027 1.00 0.00 H new ATOM 127 N TRP A 10 12.719 6.758 -17.753 1.00 0.00 N ATOM 128 CA TRP A 10 11.577 5.938 -17.364 1.00 0.00 C ATOM 129 C TRP A 10 11.867 5.195 -16.064 1.00 0.00 C ATOM 130 O TRP A 10 10.961 4.895 -15.295 1.00 0.00 O ATOM 131 CB TRP A 10 11.278 4.915 -18.454 1.00 0.00 C ATOM 132 CG TRP A 10 10.440 5.535 -19.527 1.00 0.00 C ATOM 133 CD1 TRP A 10 9.088 5.489 -19.579 1.00 0.00 C ATOM 134 CD2 TRP A 10 10.869 6.278 -20.704 1.00 0.00 C ATOM 135 NE1 TRP A 10 8.662 6.157 -20.713 1.00 0.00 N ATOM 136 CE2 TRP A 10 9.722 6.661 -21.438 1.00 0.00 C ATOM 137 CE3 TRP A 10 12.131 6.654 -21.201 1.00 0.00 C ATOM 138 CZ2 TRP A 10 9.824 7.391 -22.624 1.00 0.00 C ATOM 139 CZ3 TRP A 10 12.236 7.388 -22.393 1.00 0.00 C ATOM 140 CH2 TRP A 10 11.085 7.755 -23.103 1.00 0.00 C ATOM 0 H TRP A 10 13.078 6.566 -18.688 1.00 0.00 H new ATOM 0 HA TRP A 10 10.720 6.596 -17.221 1.00 0.00 H new ATOM 0 HB2 TRP A 10 12.210 4.543 -18.879 1.00 0.00 H new ATOM 0 HB3 TRP A 10 10.758 4.058 -18.026 1.00 0.00 H new ATOM 0 HD1 TRP A 10 8.447 5.009 -18.854 1.00 0.00 H new ATOM 0 HE1 TRP A 10 7.684 6.264 -20.980 1.00 0.00 H new ATOM 0 HE3 TRP A 10 13.024 6.376 -20.662 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 8.934 7.672 -23.167 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 13.209 7.671 -22.765 1.00 0.00 H new ATOM 0 HH2 TRP A 10 11.173 8.319 -24.020 1.00 0.00 H new ATOM 150 N VAL A 11 13.137 4.887 -15.836 1.00 0.00 N ATOM 151 CA VAL A 11 13.529 4.162 -14.634 1.00 0.00 C ATOM 152 C VAL A 11 12.964 4.842 -13.395 1.00 0.00 C ATOM 153 O VAL A 11 12.569 4.176 -12.439 1.00 0.00 O ATOM 154 CB VAL A 11 15.056 4.087 -14.539 1.00 0.00 C ATOM 155 CG1 VAL A 11 15.609 5.396 -13.968 1.00 0.00 C ATOM 156 CG2 VAL A 11 15.451 2.926 -13.624 1.00 0.00 C ATOM 0 H VAL A 11 13.907 5.125 -16.461 1.00 0.00 H new ATOM 0 HA VAL A 11 13.126 3.151 -14.692 1.00 0.00 H new ATOM 0 HB VAL A 11 15.470 3.928 -15.535 1.00 0.00 H new ATOM 0 HG11 VAL A 11 16.695 5.335 -13.904 1.00 0.00 H new ATOM 0 HG12 VAL A 11 15.330 6.224 -14.620 1.00 0.00 H new ATOM 0 HG13 VAL A 11 15.195 5.563 -12.973 1.00 0.00 H new ATOM 0 HG21 VAL A 11 16.537 2.871 -13.555 1.00 0.00 H new ATOM 0 HG22 VAL A 11 15.032 3.087 -12.631 1.00 0.00 H new ATOM 0 HG23 VAL A 11 15.065 1.992 -14.034 1.00 0.00 H new ATOM 166 N ILE A 12 12.926 6.166 -13.418 1.00 0.00 N ATOM 167 CA ILE A 12 12.403 6.925 -12.288 1.00 0.00 C ATOM 168 C ILE A 12 10.900 6.703 -12.145 1.00 0.00 C ATOM 169 O ILE A 12 10.401 6.453 -11.047 1.00 0.00 O ATOM 170 CB ILE A 12 12.692 8.417 -12.486 1.00 0.00 C ATOM 171 CG1 ILE A 12 14.112 8.732 -11.992 1.00 0.00 C ATOM 172 CG2 ILE A 12 11.673 9.257 -11.710 1.00 0.00 C ATOM 173 CD1 ILE A 12 14.087 9.059 -10.494 1.00 0.00 C ATOM 0 H ILE A 12 13.248 6.735 -14.200 1.00 0.00 H new ATOM 0 HA ILE A 12 12.894 6.580 -11.378 1.00 0.00 H new ATOM 0 HB ILE A 12 12.614 8.661 -13.546 1.00 0.00 H new ATOM 0 HG12 ILE A 12 14.767 7.880 -12.176 1.00 0.00 H new ATOM 0 HG13 ILE A 12 14.521 9.575 -12.550 1.00 0.00 H new ATOM 0 HG21 ILE A 12 11.887 10.316 -11.857 1.00 0.00 H new ATOM 0 HG22 ILE A 12 10.669 9.036 -12.071 1.00 0.00 H new ATOM 0 HG23 ILE A 12 11.737 9.018 -10.648 1.00 0.00 H new ATOM 0 HD11 ILE A 12 15.098 9.281 -10.153 1.00 0.00 H new ATOM 0 HD12 ILE A 12 13.448 9.925 -10.321 1.00 0.00 H new ATOM 0 HD13 ILE A 12 13.697 8.204 -9.941 1.00 0.00 H new ATOM 184 N LEU A 13 10.189 6.779 -13.264 1.00 0.00 N ATOM 185 CA LEU A 13 8.745 6.564 -13.237 1.00 0.00 C ATOM 186 C LEU A 13 8.462 5.081 -13.048 1.00 0.00 C ATOM 187 O LEU A 13 7.757 4.681 -12.127 1.00 0.00 O ATOM 188 CB LEU A 13 8.117 7.058 -14.541 1.00 0.00 C ATOM 189 CG LEU A 13 8.195 8.586 -14.599 1.00 0.00 C ATOM 190 CD1 LEU A 13 8.700 9.022 -15.975 1.00 0.00 C ATOM 191 CD2 LEU A 13 6.807 9.178 -14.356 1.00 0.00 C ATOM 0 H LEU A 13 10.578 6.984 -14.185 1.00 0.00 H new ATOM 0 HA LEU A 13 8.310 7.123 -12.409 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.637 6.624 -15.395 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.078 6.734 -14.602 1.00 0.00 H new ATOM 0 HG LEU A 13 8.882 8.942 -13.831 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.755 10.110 -16.015 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.691 8.602 -16.149 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.015 8.665 -16.744 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.863 10.266 -14.397 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.120 8.821 -15.123 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.447 8.870 -13.374 1.00 0.00 H new ATOM 202 N LEU A 14 9.017 4.275 -13.940 1.00 0.00 N ATOM 203 CA LEU A 14 8.827 2.834 -13.891 1.00 0.00 C ATOM 204 C LEU A 14 9.131 2.311 -12.499 1.00 0.00 C ATOM 205 O LEU A 14 8.520 1.344 -12.042 1.00 0.00 O ATOM 206 CB LEU A 14 9.745 2.154 -14.909 1.00 0.00 C ATOM 207 CG LEU A 14 9.288 0.711 -15.131 1.00 0.00 C ATOM 208 CD1 LEU A 14 8.561 0.608 -16.473 1.00 0.00 C ATOM 209 CD2 LEU A 14 10.509 -0.213 -15.142 1.00 0.00 C ATOM 0 H LEU A 14 9.605 4.596 -14.709 1.00 0.00 H new ATOM 0 HA LEU A 14 7.789 2.609 -14.134 1.00 0.00 H new ATOM 0 HB2 LEU A 14 9.727 2.701 -15.852 1.00 0.00 H new ATOM 0 HB3 LEU A 14 10.775 2.169 -14.552 1.00 0.00 H new ATOM 0 HG LEU A 14 8.613 0.415 -14.328 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.235 -0.420 -16.632 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.693 1.267 -16.468 1.00 0.00 H new ATOM 0 HD13 LEU A 14 9.236 0.903 -17.276 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.185 -1.242 -15.300 1.00 0.00 H new ATOM 0 HD22 LEU A 14 11.182 0.083 -15.946 1.00 0.00 H new ATOM 0 HD23 LEU A 14 11.030 -0.139 -14.187 1.00 0.00 H new ATOM 220 N SER A 15 10.064 2.963 -11.815 1.00 0.00 N ATOM 221 CA SER A 15 10.395 2.536 -10.464 1.00 0.00 C ATOM 222 C SER A 15 9.335 3.071 -9.526 1.00 0.00 C ATOM 223 O SER A 15 8.674 2.316 -8.812 1.00 0.00 O ATOM 224 CB SER A 15 11.771 3.066 -10.059 1.00 0.00 C ATOM 225 OG SER A 15 11.798 4.476 -10.231 1.00 0.00 O ATOM 0 H SER A 15 10.590 3.765 -12.161 1.00 0.00 H new ATOM 0 HA SER A 15 10.426 1.447 -10.416 1.00 0.00 H new ATOM 0 HB2 SER A 15 11.981 2.810 -9.020 1.00 0.00 H new ATOM 0 HB3 SER A 15 12.547 2.599 -10.666 1.00 0.00 H new ATOM 0 HG SER A 15 12.296 4.697 -11.046 1.00 0.00 H new ATOM 230 N ALA A 16 9.191 4.391 -9.523 1.00 0.00 N ATOM 231 CA ALA A 16 8.220 5.029 -8.653 1.00 0.00 C ATOM 232 C ALA A 16 6.878 4.328 -8.775 1.00 0.00 C ATOM 233 O ALA A 16 6.268 3.965 -7.770 1.00 0.00 O ATOM 234 CB ALA A 16 8.067 6.505 -9.029 1.00 0.00 C ATOM 0 H ALA A 16 9.729 5.031 -10.107 1.00 0.00 H new ATOM 0 HA ALA A 16 8.570 4.959 -7.623 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.336 6.974 -8.370 1.00 0.00 H new ATOM 0 HB2 ALA A 16 9.028 7.009 -8.923 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.728 6.584 -10.062 1.00 0.00 H new ATOM 240 N PHE A 17 6.415 4.144 -10.006 1.00 0.00 N ATOM 241 CA PHE A 17 5.133 3.487 -10.237 1.00 0.00 C ATOM 242 C PHE A 17 5.126 2.086 -9.636 1.00 0.00 C ATOM 243 O PHE A 17 4.158 1.680 -8.993 1.00 0.00 O ATOM 244 CB PHE A 17 4.874 3.403 -11.742 1.00 0.00 C ATOM 245 CG PHE A 17 3.540 2.749 -12.007 1.00 0.00 C ATOM 246 CD1 PHE A 17 2.354 3.474 -11.836 1.00 0.00 C ATOM 247 CD2 PHE A 17 3.489 1.418 -12.437 1.00 0.00 C ATOM 248 CE1 PHE A 17 1.119 2.869 -12.096 1.00 0.00 C ATOM 249 CE2 PHE A 17 2.254 0.812 -12.697 1.00 0.00 C ATOM 250 CZ PHE A 17 1.069 1.537 -12.526 1.00 0.00 C ATOM 0 H PHE A 17 6.902 4.437 -10.853 1.00 0.00 H new ATOM 0 HA PHE A 17 4.348 4.070 -9.756 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.890 4.402 -12.177 1.00 0.00 H new ATOM 0 HB3 PHE A 17 5.668 2.833 -12.224 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.392 4.501 -11.503 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.403 0.858 -12.568 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.205 3.429 -11.965 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.216 -0.215 -13.029 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.116 1.069 -12.726 1.00 0.00 H new ATOM 259 N ALA A 18 6.211 1.350 -9.850 1.00 0.00 N ATOM 260 CA ALA A 18 6.319 -0.005 -9.323 1.00 0.00 C ATOM 261 C ALA A 18 6.235 0.006 -7.801 1.00 0.00 C ATOM 262 O ALA A 18 5.524 -0.800 -7.202 1.00 0.00 O ATOM 263 CB ALA A 18 7.643 -0.633 -9.761 1.00 0.00 C ATOM 0 H ALA A 18 7.023 1.666 -10.381 1.00 0.00 H new ATOM 0 HA ALA A 18 5.492 -0.596 -9.717 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.715 -1.645 -9.363 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.687 -0.667 -10.850 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.472 -0.035 -9.383 1.00 0.00 H new ATOM 269 N GLY A 19 6.971 0.925 -7.180 1.00 0.00 N ATOM 270 CA GLY A 19 6.977 1.030 -5.725 1.00 0.00 C ATOM 271 C GLY A 19 5.652 1.579 -5.203 1.00 0.00 C ATOM 272 O GLY A 19 5.215 1.218 -4.111 1.00 0.00 O ATOM 0 H GLY A 19 7.566 1.602 -7.658 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.164 0.049 -5.288 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.792 1.680 -5.409 1.00 0.00 H new ATOM 276 N LEU A 20 5.020 2.452 -5.982 1.00 0.00 N ATOM 277 CA LEU A 20 3.745 3.038 -5.572 1.00 0.00 C ATOM 278 C LEU A 20 2.729 1.944 -5.257 1.00 0.00 C ATOM 279 O LEU A 20 2.066 1.975 -4.221 1.00 0.00 O ATOM 280 CB LEU A 20 3.199 3.933 -6.695 1.00 0.00 C ATOM 281 CG LEU A 20 2.901 5.339 -6.162 1.00 0.00 C ATOM 282 CD1 LEU A 20 1.910 5.259 -4.998 1.00 0.00 C ATOM 283 CD2 LEU A 20 4.201 5.996 -5.685 1.00 0.00 C ATOM 0 H LEU A 20 5.363 2.767 -6.889 1.00 0.00 H new ATOM 0 HA LEU A 20 3.911 3.634 -4.675 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.924 3.991 -7.507 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.291 3.494 -7.109 1.00 0.00 H new ATOM 0 HG LEU A 20 2.464 5.937 -6.962 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.704 6.263 -4.626 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.982 4.802 -5.341 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.337 4.656 -4.197 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.986 6.995 -5.307 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.642 5.394 -4.890 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.900 6.066 -6.518 1.00 0.00 H new ATOM 294 N LEU A 21 2.601 0.988 -6.166 1.00 0.00 N ATOM 295 CA LEU A 21 1.651 -0.102 -5.990 1.00 0.00 C ATOM 296 C LEU A 21 1.889 -0.776 -4.654 1.00 0.00 C ATOM 297 O LEU A 21 0.953 -1.011 -3.889 1.00 0.00 O ATOM 298 CB LEU A 21 1.803 -1.122 -7.117 1.00 0.00 C ATOM 299 CG LEU A 21 0.762 -0.837 -8.201 1.00 0.00 C ATOM 300 CD1 LEU A 21 0.917 0.607 -8.686 1.00 0.00 C ATOM 301 CD2 LEU A 21 0.972 -1.796 -9.375 1.00 0.00 C ATOM 0 H LEU A 21 3.141 0.944 -7.030 1.00 0.00 H new ATOM 0 HA LEU A 21 0.640 0.303 -6.016 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.807 -1.069 -7.538 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.673 -2.132 -6.729 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.239 -0.979 -7.792 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.176 0.813 -9.459 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.768 1.290 -7.849 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.917 0.748 -9.096 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.230 -1.593 -10.148 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.972 -1.655 -9.786 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.864 -2.824 -9.029 1.00 0.00 H new ATOM 312 N LEU A 22 3.149 -1.057 -4.363 1.00 0.00 N ATOM 313 CA LEU A 22 3.490 -1.668 -3.095 1.00 0.00 C ATOM 314 C LEU A 22 3.170 -0.677 -1.986 1.00 0.00 C ATOM 315 O LEU A 22 2.613 -1.036 -0.949 1.00 0.00 O ATOM 316 CB LEU A 22 4.978 -2.033 -3.069 1.00 0.00 C ATOM 317 CG LEU A 22 5.156 -3.488 -3.510 1.00 0.00 C ATOM 318 CD1 LEU A 22 4.484 -3.699 -4.868 1.00 0.00 C ATOM 319 CD2 LEU A 22 6.648 -3.806 -3.629 1.00 0.00 C ATOM 0 H LEU A 22 3.940 -0.874 -4.980 1.00 0.00 H new ATOM 0 HA LEU A 22 2.915 -2.583 -2.953 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.537 -1.371 -3.730 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.380 -1.895 -2.065 1.00 0.00 H new ATOM 0 HG LEU A 22 4.699 -4.147 -2.772 1.00 0.00 H new ATOM 0 HD11 LEU A 22 4.612 -4.735 -5.180 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.421 -3.473 -4.787 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.940 -3.039 -5.606 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.775 -4.842 -3.943 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.103 -3.145 -4.366 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.130 -3.658 -2.663 1.00 0.00 H new ATOM 330 N LEU A 23 3.543 0.579 -2.220 1.00 0.00 N ATOM 331 CA LEU A 23 3.312 1.641 -1.240 1.00 0.00 C ATOM 332 C LEU A 23 1.855 1.667 -0.789 1.00 0.00 C ATOM 333 O LEU A 23 1.567 1.945 0.374 1.00 0.00 O ATOM 334 CB LEU A 23 3.692 3.003 -1.828 1.00 0.00 C ATOM 335 CG LEU A 23 3.800 4.037 -0.699 1.00 0.00 C ATOM 336 CD1 LEU A 23 5.270 4.389 -0.471 1.00 0.00 C ATOM 337 CD2 LEU A 23 3.028 5.302 -1.091 1.00 0.00 C ATOM 0 H LEU A 23 4.005 0.887 -3.076 1.00 0.00 H new ATOM 0 HA LEU A 23 3.940 1.434 -0.373 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.641 2.929 -2.360 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.943 3.319 -2.554 1.00 0.00 H new ATOM 0 HG LEU A 23 3.379 3.622 0.217 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.348 5.123 0.331 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.821 3.490 -0.194 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.691 4.805 -1.386 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.104 6.037 -0.290 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.450 5.717 -2.006 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.980 5.052 -1.256 1.00 0.00 H new ATOM 348 N MET A 24 0.949 1.336 -1.702 1.00 0.00 N ATOM 349 CA MET A 24 -0.467 1.288 -1.347 1.00 0.00 C ATOM 350 C MET A 24 -0.744 0.002 -0.570 1.00 0.00 C ATOM 351 O MET A 24 -1.325 0.014 0.512 1.00 0.00 O ATOM 352 CB MET A 24 -1.332 1.325 -2.610 1.00 0.00 C ATOM 353 CG MET A 24 -2.810 1.249 -2.219 1.00 0.00 C ATOM 354 SD MET A 24 -3.762 2.415 -3.223 1.00 0.00 S ATOM 355 CE MET A 24 -3.697 1.482 -4.772 1.00 0.00 C ATOM 0 H MET A 24 1.160 1.102 -2.672 1.00 0.00 H new ATOM 0 HA MET A 24 -0.713 2.153 -0.731 1.00 0.00 H new ATOM 0 HB2 MET A 24 -1.139 2.241 -3.169 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.075 0.492 -3.264 1.00 0.00 H new ATOM 0 HG2 MET A 24 -3.184 0.236 -2.367 1.00 0.00 H new ATOM 0 HG3 MET A 24 -2.929 1.482 -1.161 1.00 0.00 H new ATOM 0 HE1 MET A 24 -3.130 2.046 -5.513 1.00 0.00 H new ATOM 0 HE2 MET A 24 -3.212 0.521 -4.598 1.00 0.00 H new ATOM 0 HE3 MET A 24 -4.710 1.316 -5.140 1.00 0.00 H new ATOM 363 N LEU A 25 -0.365 -1.108 -1.180 1.00 0.00 N ATOM 364 CA LEU A 25 -0.603 -2.426 -0.601 1.00 0.00 C ATOM 365 C LEU A 25 -0.071 -2.543 0.825 1.00 0.00 C ATOM 366 O LEU A 25 -0.775 -3.030 1.705 1.00 0.00 O ATOM 367 CB LEU A 25 0.043 -3.506 -1.474 1.00 0.00 C ATOM 368 CG LEU A 25 -1.024 -4.197 -2.334 1.00 0.00 C ATOM 369 CD1 LEU A 25 -1.971 -5.013 -1.446 1.00 0.00 C ATOM 370 CD2 LEU A 25 -1.828 -3.145 -3.101 1.00 0.00 C ATOM 0 H LEU A 25 0.112 -1.126 -2.082 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.683 -2.567 -0.563 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.804 -3.060 -2.114 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.546 -4.240 -0.845 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.530 -4.866 -3.039 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.724 -5.499 -2.067 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.402 -5.770 -0.907 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.461 -4.351 -0.732 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.585 -3.639 -3.711 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.314 -2.472 -2.395 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.159 -2.574 -3.745 1.00 0.00 H new ATOM 381 N LEU A 26 1.172 -2.127 1.060 1.00 0.00 N ATOM 382 CA LEU A 26 1.742 -2.245 2.401 1.00 0.00 C ATOM 383 C LEU A 26 1.038 -1.321 3.394 1.00 0.00 C ATOM 384 O LEU A 26 0.607 -1.761 4.459 1.00 0.00 O ATOM 385 CB LEU A 26 3.234 -1.910 2.363 1.00 0.00 C ATOM 386 CG LEU A 26 4.003 -3.073 1.734 1.00 0.00 C ATOM 387 CD1 LEU A 26 5.242 -2.535 1.013 1.00 0.00 C ATOM 388 CD2 LEU A 26 4.438 -4.048 2.830 1.00 0.00 C ATOM 0 H LEU A 26 1.790 -1.716 0.360 1.00 0.00 H new ATOM 0 HA LEU A 26 1.600 -3.273 2.733 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.398 -0.999 1.788 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.601 -1.721 3.372 1.00 0.00 H new ATOM 0 HG LEU A 26 3.361 -3.589 1.020 1.00 0.00 H new ATOM 0 HD11 LEU A 26 5.790 -3.363 0.565 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.935 -1.838 0.233 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.884 -2.020 1.728 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.986 -4.877 2.383 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.080 -3.531 3.543 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.558 -4.431 3.346 1.00 0.00 H new ATOM 399 N ILE A 27 0.937 -0.042 3.051 1.00 0.00 N ATOM 400 CA ILE A 27 0.294 0.921 3.941 1.00 0.00 C ATOM 401 C ILE A 27 -1.185 0.596 4.085 1.00 0.00 C ATOM 402 O ILE A 27 -1.751 0.711 5.172 1.00 0.00 O ATOM 403 CB ILE A 27 0.489 2.358 3.427 1.00 0.00 C ATOM 404 CG1 ILE A 27 0.222 3.355 4.564 1.00 0.00 C ATOM 405 CG2 ILE A 27 -0.483 2.646 2.281 1.00 0.00 C ATOM 406 CD1 ILE A 27 1.310 3.251 5.643 1.00 0.00 C ATOM 0 H ILE A 27 1.286 0.350 2.176 1.00 0.00 H new ATOM 0 HA ILE A 27 0.763 0.851 4.923 1.00 0.00 H new ATOM 0 HB ILE A 27 1.514 2.464 3.071 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.193 4.369 4.166 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -0.755 3.158 5.005 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.335 3.666 1.926 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.300 1.947 1.464 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.507 2.530 2.635 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.102 3.966 6.439 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.319 2.242 6.054 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.282 3.472 5.202 1.00 0.00 H new ATOM 417 N LEU A 28 -1.794 0.143 2.997 1.00 0.00 N ATOM 418 CA LEU A 28 -3.195 -0.244 3.053 1.00 0.00 C ATOM 419 C LEU A 28 -3.310 -1.543 3.853 1.00 0.00 C ATOM 420 O LEU A 28 -4.190 -1.688 4.700 1.00 0.00 O ATOM 421 CB LEU A 28 -3.786 -0.413 1.645 1.00 0.00 C ATOM 422 CG LEU A 28 -5.263 -0.794 1.759 1.00 0.00 C ATOM 423 CD1 LEU A 28 -6.109 0.198 0.960 1.00 0.00 C ATOM 424 CD2 LEU A 28 -5.476 -2.206 1.205 1.00 0.00 C ATOM 0 H LEU A 28 -1.351 0.036 2.084 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.767 0.543 3.544 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.680 0.513 1.080 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.241 -1.183 1.099 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.562 -0.768 2.807 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.162 -0.073 1.041 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -5.962 1.203 1.356 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.807 0.173 -0.087 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.529 -2.474 1.288 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.175 -2.235 0.158 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.875 -2.915 1.775 1.00 0.00 H new ATOM 435 N ALA A 29 -2.411 -2.490 3.561 1.00 0.00 N ATOM 436 CA ALA A 29 -2.420 -3.778 4.243 1.00 0.00 C ATOM 437 C ALA A 29 -2.320 -3.597 5.752 1.00 0.00 C ATOM 438 O ALA A 29 -3.101 -4.184 6.500 1.00 0.00 O ATOM 439 CB ALA A 29 -1.256 -4.644 3.758 1.00 0.00 C ATOM 0 H ALA A 29 -1.676 -2.385 2.862 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.363 -4.272 4.010 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.275 -5.603 4.276 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.348 -4.809 2.685 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.314 -4.138 3.967 1.00 0.00 H new ATOM 445 N LEU A 30 -1.363 -2.787 6.205 1.00 0.00 N ATOM 446 CA LEU A 30 -1.205 -2.568 7.642 1.00 0.00 C ATOM 447 C LEU A 30 -2.539 -2.169 8.263 1.00 0.00 C ATOM 448 O LEU A 30 -2.952 -2.717 9.285 1.00 0.00 O ATOM 449 CB LEU A 30 -0.165 -1.476 7.899 1.00 0.00 C ATOM 450 CG LEU A 30 1.119 -2.114 8.437 1.00 0.00 C ATOM 451 CD1 LEU A 30 1.664 -3.114 7.416 1.00 0.00 C ATOM 452 CD2 LEU A 30 2.166 -1.027 8.687 1.00 0.00 C ATOM 0 H LEU A 30 -0.701 -2.283 5.615 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.864 -3.496 8.100 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.044 -0.933 6.977 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.552 -0.751 8.615 1.00 0.00 H new ATOM 0 HG LEU A 30 0.898 -2.631 9.371 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.578 -3.566 7.802 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.922 -3.892 7.237 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.881 -2.597 6.481 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.079 -1.483 9.070 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.383 -0.509 7.753 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.783 -0.314 9.417 1.00 0.00 H new ATOM 463 N TRP A 31 -3.185 -1.185 7.655 1.00 0.00 N ATOM 464 CA TRP A 31 -4.451 -0.686 8.177 1.00 0.00 C ATOM 465 C TRP A 31 -5.381 -1.850 8.518 1.00 0.00 C ATOM 466 O TRP A 31 -6.068 -1.826 9.539 1.00 0.00 O ATOM 467 CB TRP A 31 -5.123 0.211 7.135 1.00 0.00 C ATOM 468 CG TRP A 31 -5.176 1.620 7.633 1.00 0.00 C ATOM 469 CD1 TRP A 31 -4.097 2.396 7.889 1.00 0.00 C ATOM 470 CD2 TRP A 31 -6.347 2.432 7.937 1.00 0.00 C ATOM 471 NE1 TRP A 31 -4.532 3.634 8.328 1.00 0.00 N ATOM 472 CE2 TRP A 31 -5.910 3.706 8.374 1.00 0.00 C ATOM 473 CE3 TRP A 31 -7.730 2.192 7.874 1.00 0.00 C ATOM 474 CZ2 TRP A 31 -6.814 4.703 8.737 1.00 0.00 C ATOM 475 CZ3 TRP A 31 -8.644 3.194 8.239 1.00 0.00 C ATOM 476 CH2 TRP A 31 -8.186 4.448 8.670 1.00 0.00 C ATOM 0 H TRP A 31 -2.859 -0.719 6.808 1.00 0.00 H new ATOM 0 HA TRP A 31 -4.253 -0.112 9.082 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -4.571 0.169 6.196 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -6.131 -0.149 6.929 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -3.066 2.098 7.770 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -3.910 4.400 8.586 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -8.093 1.230 7.543 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.456 5.667 9.068 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -9.705 2.998 8.188 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -8.893 5.215 8.950 1.00 0.00 H new ATOM 486 N LYS A 32 -5.379 -2.874 7.677 1.00 0.00 N ATOM 487 CA LYS A 32 -6.208 -4.049 7.907 1.00 0.00 C ATOM 488 C LYS A 32 -5.718 -4.795 9.142 1.00 0.00 C ATOM 489 O LYS A 32 -6.513 -5.199 9.992 1.00 0.00 O ATOM 490 CB LYS A 32 -6.154 -4.979 6.695 1.00 0.00 C ATOM 491 CG LYS A 32 -6.578 -4.213 5.443 1.00 0.00 C ATOM 492 CD LYS A 32 -7.166 -5.191 4.426 1.00 0.00 C ATOM 493 CE LYS A 32 -7.366 -4.476 3.091 1.00 0.00 C ATOM 494 NZ LYS A 32 -6.349 -4.958 2.114 1.00 0.00 N ATOM 0 H LYS A 32 -4.813 -2.915 6.829 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.237 -3.726 8.063 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -5.145 -5.371 6.569 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.811 -5.834 6.851 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -7.315 -3.452 5.701 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.721 -3.695 5.013 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -6.500 -6.044 4.298 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.117 -5.581 4.788 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -8.370 -4.666 2.711 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.275 -3.398 3.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -6.536 -4.536 1.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -5.400 -4.681 2.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -6.401 -5.994 2.042 1.00 0.00 H new ATOM 504 N ILE A 33 -4.401 -4.960 9.243 1.00 0.00 N ATOM 505 CA ILE A 33 -3.826 -5.641 10.395 1.00 0.00 C ATOM 506 C ILE A 33 -4.071 -4.789 11.626 1.00 0.00 C ATOM 507 O ILE A 33 -3.832 -5.211 12.757 1.00 0.00 O ATOM 508 CB ILE A 33 -2.320 -5.859 10.204 1.00 0.00 C ATOM 509 CG1 ILE A 33 -2.049 -6.441 8.812 1.00 0.00 C ATOM 510 CG2 ILE A 33 -1.795 -6.829 11.268 1.00 0.00 C ATOM 511 CD1 ILE A 33 -2.996 -7.613 8.543 1.00 0.00 C ATOM 0 H ILE A 33 -3.724 -4.637 8.552 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.295 -6.618 10.510 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.811 -4.900 10.302 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.186 -5.670 8.053 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -1.014 -6.776 8.744 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.725 -6.980 11.127 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.975 -6.414 12.260 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.311 -7.785 11.176 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.797 -8.021 7.552 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -2.838 -8.388 9.293 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -4.028 -7.266 8.592 1.00 0.00 H new ATOM 522 N GLY A 34 -4.580 -3.585 11.383 1.00 0.00 N ATOM 523 CA GLY A 34 -4.896 -2.663 12.457 1.00 0.00 C ATOM 524 C GLY A 34 -6.389 -2.710 12.749 1.00 0.00 C ATOM 525 O GLY A 34 -6.957 -1.749 13.264 1.00 0.00 O ATOM 0 H GLY A 34 -4.781 -3.229 10.448 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -4.332 -2.925 13.352 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -4.601 -1.651 12.179 1.00 0.00 H new