USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 90 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 1 TRP N :NH3+ 152:sc= 0.584 (180deg=0.311) USER MOD Set 1.2: A 14 CYS SG : rot 180:sc= -0.118 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 1:sc= 0.728 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.154 X(o=-0.15,f=-0.009) USER MOD ----------------------------------------------------------------- ATOM 6 N TRP A 1 2.364 1.785 -2.831 1.00 30.03 N ATOM 7 CA TRP A 1 1.926 2.752 -3.832 1.00 73.11 C ATOM 8 C TRP A 1 2.006 2.158 -5.234 1.00 52.10 C ATOM 9 O TRP A 1 2.219 0.957 -5.400 1.00 21.51 O ATOM 10 CB TRP A 1 2.778 4.020 -3.752 1.00 0.05 C ATOM 11 CG TRP A 1 3.006 4.496 -2.349 1.00 43.43 C ATOM 12 CD1 TRP A 1 2.058 4.698 -1.388 1.00 51.24 C ATOM 13 CD2 TRP A 1 4.264 4.830 -1.751 1.00 20.13 C ATOM 14 NE1 TRP A 1 2.649 5.138 -0.229 1.00 21.13 N ATOM 15 CE2 TRP A 1 4.002 5.226 -0.426 1.00 44.20 C ATOM 16 CE3 TRP A 1 5.584 4.832 -2.206 1.00 55.03 C ATOM 17 CZ2 TRP A 1 5.013 5.621 0.447 1.00 24.45 C ATOM 18 CZ3 TRP A 1 6.587 5.223 -1.340 1.00 51.41 C ATOM 19 CH2 TRP A 1 6.297 5.612 -0.026 1.00 34.22 C ATOM 0 H1 TRP A 1 2.752 2.289 -2.008 1.00 30.03 H new ATOM 0 H2 TRP A 1 1.555 1.205 -2.531 1.00 30.03 H new ATOM 0 H3 TRP A 1 3.098 1.171 -3.239 1.00 30.03 H new ATOM 0 HA TRP A 1 0.887 3.007 -3.625 1.00 73.11 H new ATOM 0 HB2 TRP A 1 3.742 3.832 -4.225 1.00 0.05 H new ATOM 0 HB3 TRP A 1 2.292 4.812 -4.322 1.00 0.05 H new ATOM 0 HD1 TRP A 1 0.998 4.536 -1.520 1.00 51.24 H new ATOM 0 HE1 TRP A 1 2.160 5.363 0.638 1.00 21.13 H new ATOM 0 HE3 TRP A 1 5.817 4.533 -3.217 1.00 55.03 H new ATOM 0 HZ2 TRP A 1 4.792 5.923 1.460 1.00 24.45 H new ATOM 0 HZ3 TRP A 1 7.611 5.229 -1.682 1.00 51.41 H new ATOM 0 HH2 TRP A 1 7.103 5.911 0.627 1.00 34.22 H new ATOM 30 N LYS A 2 1.834 3.007 -6.241 1.00 24.10 N ATOM 31 CA LYS A 2 1.887 2.567 -7.631 1.00 50.50 C ATOM 32 C LYS A 2 3.260 2.845 -8.237 1.00 32.35 C ATOM 33 O LYS A 2 3.942 3.793 -7.847 1.00 54.50 O ATOM 34 CB LYS A 2 0.804 3.269 -8.452 1.00 32.41 C ATOM 35 CG LYS A 2 0.750 2.816 -9.900 1.00 4.13 C ATOM 36 CD LYS A 2 -0.459 3.391 -10.620 1.00 41.14 C ATOM 37 CE LYS A 2 -0.913 2.489 -11.757 1.00 52.24 C ATOM 38 NZ LYS A 2 -1.995 3.117 -12.565 1.00 64.30 N1+ ATOM 0 H LYS A 2 1.657 4.004 -6.121 1.00 24.10 H new ATOM 0 HA LYS A 2 1.710 1.492 -7.653 1.00 50.50 H new ATOM 0 HB2 LYS A 2 -0.166 3.090 -7.988 1.00 32.41 H new ATOM 0 HB3 LYS A 2 0.978 4.345 -8.423 1.00 32.41 H new ATOM 0 HG2 LYS A 2 1.661 3.125 -10.413 1.00 4.13 H new ATOM 0 HG3 LYS A 2 0.715 1.727 -9.940 1.00 4.13 H new ATOM 0 HD2 LYS A 2 -1.276 3.524 -9.911 1.00 41.14 H new ATOM 0 HD3 LYS A 2 -0.214 4.378 -11.013 1.00 41.14 H new ATOM 0 HE2 LYS A 2 -0.064 2.262 -12.401 1.00 52.24 H new ATOM 0 HE3 LYS A 2 -1.267 1.542 -11.350 1.00 52.24 H new ATOM 0 HZ1 LYS A 2 -2.277 2.471 -13.330 1.00 64.30 H new ATOM 0 HZ2 LYS A 2 -2.815 3.311 -11.956 1.00 64.30 H new ATOM 0 HZ3 LYS A 2 -1.650 4.008 -12.975 1.00 64.30 H new ATOM 52 N THR A 3 3.658 2.014 -9.194 1.00 41.33 N ATOM 53 CA THR A 3 4.948 2.171 -9.855 1.00 30.24 C ATOM 54 C THR A 3 4.797 2.136 -11.372 1.00 65.04 C ATOM 55 O THR A 3 4.257 1.179 -11.929 1.00 55.11 O ATOM 56 CB THR A 3 5.937 1.073 -9.423 1.00 4.10 C ATOM 57 OG1 THR A 3 5.930 0.940 -7.998 1.00 12.45 O ATOM 58 CG2 THR A 3 7.345 1.394 -9.901 1.00 64.14 C ATOM 0 H THR A 3 3.106 1.225 -9.529 1.00 41.33 H new ATOM 0 HA THR A 3 5.341 3.142 -9.555 1.00 30.24 H new ATOM 0 HB THR A 3 5.622 0.133 -9.876 1.00 4.10 H new ATOM 0 HG1 THR A 3 6.560 0.238 -7.732 1.00 12.45 H new ATOM 0 HG21 THR A 3 8.026 0.604 -9.584 1.00 64.14 H new ATOM 0 HG22 THR A 3 7.353 1.465 -10.989 1.00 64.14 H new ATOM 0 HG23 THR A 3 7.667 2.344 -9.473 1.00 64.14 H new ATOM 66 N ILE A 4 5.278 3.182 -12.034 1.00 32.41 N ATOM 67 CA ILE A 4 5.198 3.269 -13.486 1.00 71.33 C ATOM 68 C ILE A 4 6.408 3.996 -14.062 1.00 71.42 C ATOM 69 O ILE A 4 6.748 5.096 -13.626 1.00 52.21 O ATOM 70 CB ILE A 4 3.916 3.994 -13.937 1.00 74.15 C ATOM 71 CG1 ILE A 4 2.687 3.357 -13.284 1.00 62.12 C ATOM 72 CG2 ILE A 4 3.793 3.959 -15.453 1.00 30.41 C ATOM 73 CD1 ILE A 4 1.389 4.047 -13.638 1.00 11.41 C ATOM 0 H ILE A 4 5.727 3.981 -11.588 1.00 32.41 H new ATOM 0 HA ILE A 4 5.179 2.246 -13.862 1.00 71.33 H new ATOM 0 HB ILE A 4 3.975 5.035 -13.620 1.00 74.15 H new ATOM 0 HG12 ILE A 4 2.627 2.311 -13.585 1.00 62.12 H new ATOM 0 HG13 ILE A 4 2.813 3.371 -12.201 1.00 62.12 H new ATOM 0 HG21 ILE A 4 2.882 4.475 -15.756 1.00 30.41 H new ATOM 0 HG22 ILE A 4 4.656 4.453 -15.900 1.00 30.41 H new ATOM 0 HG23 ILE A 4 3.753 2.924 -15.791 1.00 30.41 H new ATOM 0 HD11 ILE A 4 0.561 3.542 -13.140 1.00 11.41 H new ATOM 0 HD12 ILE A 4 1.429 5.086 -13.312 1.00 11.41 H new ATOM 0 HD13 ILE A 4 1.240 4.010 -14.717 1.00 11.41 H new ATOM 144 N THR A 8 8.479 7.106 -8.569 1.00 22.11 N ATOM 145 CA THR A 8 7.605 7.121 -7.402 1.00 25.22 C ATOM 146 C THR A 8 6.797 8.411 -7.337 1.00 43.01 C ATOM 147 O THR A 8 6.867 9.245 -8.241 1.00 74.23 O ATOM 148 CB THR A 8 8.408 6.965 -6.097 1.00 3.42 C ATOM 149 OG1 THR A 8 9.765 6.616 -6.394 1.00 13.10 O ATOM 150 CG2 THR A 8 7.789 5.901 -5.205 1.00 53.44 C ATOM 0 HA THR A 8 6.925 6.275 -7.505 1.00 25.22 H new ATOM 0 HB THR A 8 8.387 7.918 -5.568 1.00 3.42 H new ATOM 0 HG1 THR A 8 9.884 6.562 -7.365 1.00 13.10 H new ATOM 0 HG21 THR A 8 8.373 5.809 -4.289 1.00 53.44 H new ATOM 0 HG22 THR A 8 6.767 6.185 -4.956 1.00 53.44 H new ATOM 0 HG23 THR A 8 7.783 4.945 -5.729 1.00 53.44 H new ATOM 158 N TRP A 9 6.030 8.570 -6.265 1.00 71.44 N ATOM 159 CA TRP A 9 5.208 9.761 -6.083 1.00 31.23 C ATOM 160 C TRP A 9 4.447 9.701 -4.764 1.00 71.24 C ATOM 161 O TRP A 9 4.222 10.725 -4.118 1.00 51.54 O ATOM 162 CB TRP A 9 4.226 9.911 -7.245 1.00 74.52 C ATOM 163 CG TRP A 9 3.579 8.620 -7.646 1.00 41.23 C ATOM 164 CD1 TRP A 9 2.606 7.945 -6.965 1.00 54.12 C ATOM 165 CD2 TRP A 9 3.860 7.847 -8.818 1.00 40.14 C ATOM 166 NE1 TRP A 9 2.265 6.799 -7.645 1.00 15.22 N ATOM 167 CE2 TRP A 9 3.020 6.717 -8.785 1.00 51.12 C ATOM 168 CE3 TRP A 9 4.739 8.001 -9.894 1.00 43.43 C ATOM 169 CZ2 TRP A 9 3.035 5.749 -9.784 1.00 22.35 C ATOM 170 CZ3 TRP A 9 4.753 7.039 -10.886 1.00 42.10 C ATOM 171 CH2 TRP A 9 3.905 5.925 -10.826 1.00 10.22 C ATOM 0 H TRP A 9 5.960 7.889 -5.508 1.00 71.44 H new ATOM 0 HA TRP A 9 5.869 10.627 -6.061 1.00 31.23 H new ATOM 0 HB2 TRP A 9 3.452 10.626 -6.967 1.00 74.52 H new ATOM 0 HB3 TRP A 9 4.752 10.328 -8.104 1.00 74.52 H new ATOM 0 HD1 TRP A 9 2.169 8.264 -6.030 1.00 54.12 H new ATOM 0 HE1 TRP A 9 1.564 6.120 -7.348 1.00 15.22 H new ATOM 0 HE3 TRP A 9 5.396 8.857 -9.949 1.00 43.43 H new ATOM 0 HZ2 TRP A 9 2.383 4.889 -9.739 1.00 22.35 H new ATOM 0 HZ3 TRP A 9 5.429 7.148 -11.721 1.00 42.10 H new ATOM 0 HH2 TRP A 9 3.939 5.191 -11.617 1.00 10.22 H new ATOM 182 N ARG A 10 4.054 8.495 -4.367 1.00 15.41 N ATOM 183 CA ARG A 10 3.317 8.303 -3.123 1.00 63.43 C ATOM 184 C ARG A 10 1.959 8.997 -3.182 1.00 23.11 C ATOM 185 O ARG A 10 1.873 10.224 -3.124 1.00 2.32 O ATOM 186 CB ARG A 10 4.124 8.838 -1.939 1.00 14.11 C ATOM 187 CG ARG A 10 3.579 8.407 -0.587 1.00 21.01 C ATOM 188 CD ARG A 10 2.812 9.532 0.089 1.00 75.32 C ATOM 189 NE ARG A 10 2.486 9.216 1.477 1.00 11.51 N ATOM 190 CZ ARG A 10 2.162 10.132 2.383 1.00 52.11 C ATOM 191 NH1 ARG A 10 2.122 11.415 2.049 1.00 42.42 N1+ ATOM 192 NH2 ARG A 10 1.878 9.766 3.626 1.00 54.31 N ATOM 0 H ARG A 10 4.233 7.637 -4.888 1.00 15.41 H new ATOM 0 HA ARG A 10 3.154 7.234 -2.989 1.00 63.43 H new ATOM 0 HB2 ARG A 10 5.156 8.499 -2.030 1.00 14.11 H new ATOM 0 HB3 ARG A 10 4.141 9.927 -1.984 1.00 14.11 H new ATOM 0 HG2 ARG A 10 2.924 7.545 -0.715 1.00 21.01 H new ATOM 0 HG3 ARG A 10 4.402 8.090 0.054 1.00 21.01 H new ATOM 0 HD2 ARG A 10 3.405 10.446 0.055 1.00 75.32 H new ATOM 0 HD3 ARG A 10 1.893 9.727 -0.464 1.00 75.32 H new ATOM 0 HE ARG A 10 2.508 8.238 1.767 1.00 11.51 H new ATOM 0 HH11 ARG A 10 2.340 11.701 1.094 1.00 42.42 H new ATOM 0 HH12 ARG A 10 1.873 12.116 2.747 1.00 42.42 H new ATOM 0 HH21 ARG A 10 1.908 8.780 3.887 1.00 54.31 H new ATOM 0 HH22 ARG A 10 1.629 10.470 4.321 1.00 54.31 H new ATOM 206 N THR A 11 0.899 8.203 -3.300 1.00 21.04 N ATOM 207 CA THR A 11 -0.454 8.740 -3.369 1.00 13.24 C ATOM 208 C THR A 11 -1.249 8.392 -2.115 1.00 61.00 C ATOM 209 O THR A 11 -2.007 9.215 -1.602 1.00 23.33 O ATOM 210 CB THR A 11 -1.207 8.210 -4.604 1.00 55.54 C ATOM 211 OG1 THR A 11 -2.593 8.557 -4.519 1.00 10.33 O ATOM 212 CG2 THR A 11 -1.063 6.700 -4.718 1.00 25.31 C ATOM 0 H THR A 11 0.952 7.186 -3.350 1.00 21.04 H new ATOM 0 HA THR A 11 -0.360 9.823 -3.447 1.00 13.24 H new ATOM 0 HB THR A 11 -0.772 8.669 -5.492 1.00 55.54 H new ATOM 0 HG1 THR A 11 -3.064 8.218 -5.309 1.00 10.33 H new ATOM 0 HG21 THR A 11 -1.603 6.348 -5.597 1.00 25.31 H new ATOM 0 HG22 THR A 11 -0.008 6.441 -4.812 1.00 25.31 H new ATOM 0 HG23 THR A 11 -1.474 6.227 -3.826 1.00 25.31 H new ATOM 246 N GLN A 13 -1.306 5.680 1.711 1.00 43.14 N ATOM 247 CA GLN A 13 -0.473 5.236 2.822 1.00 11.11 C ATOM 248 C GLN A 13 -0.262 3.727 2.775 1.00 14.44 C ATOM 249 O GLN A 13 -0.975 2.969 3.434 1.00 41.43 O ATOM 250 CB GLN A 13 -1.110 5.633 4.155 1.00 72.13 C ATOM 251 CG GLN A 13 -1.465 7.108 4.244 1.00 34.30 C ATOM 252 CD GLN A 13 -1.143 7.705 5.599 1.00 55.41 C ATOM 253 OE1 GLN A 13 -2.016 8.248 6.276 1.00 41.13 O ATOM 254 NE2 GLN A 13 0.118 7.607 6.004 1.00 22.21 N ATOM 0 HA GLN A 13 0.498 5.723 2.732 1.00 11.11 H new ATOM 0 HB2 GLN A 13 -2.012 5.041 4.308 1.00 72.13 H new ATOM 0 HB3 GLN A 13 -0.424 5.383 4.965 1.00 72.13 H new ATOM 0 HG2 GLN A 13 -0.924 7.655 3.472 1.00 34.30 H new ATOM 0 HG3 GLN A 13 -2.528 7.235 4.039 1.00 34.30 H new ATOM 0 HE21 GLN A 13 0.810 7.149 5.411 1.00 22.21 H new ATOM 0 HE22 GLN A 13 0.395 7.990 6.908 1.00 22.21 H new ATOM 263 N CYS A 14 0.720 3.295 1.992 1.00 74.43 N ATOM 264 CA CYS A 14 1.025 1.875 1.857 1.00 61.11 C ATOM 265 C CYS A 14 1.206 1.226 3.227 1.00 74.43 C ATOM 266 O CYS A 14 1.345 1.915 4.237 1.00 21.50 O ATOM 267 CB CYS A 14 2.289 1.681 1.017 1.00 32.13 C ATOM 268 SG CYS A 14 2.276 0.176 -0.008 1.00 52.11 S ATOM 0 H CYS A 14 1.319 3.909 1.440 1.00 74.43 H new ATOM 0 HA CYS A 14 0.186 1.394 1.354 1.00 61.11 H new ATOM 0 HB2 CYS A 14 2.418 2.548 0.369 1.00 32.13 H new ATOM 0 HB3 CYS A 14 3.152 1.648 1.681 1.00 32.13 H new ATOM 0 HG CYS A 14 3.385 0.101 -0.683 1.00 52.11 H new