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+ 151:sc= 0.593 (180deg=0.321) USER MOD Set 1.2: A 14 CYS SG : rot 180:sc= -0.122 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 15:sc= 0.779 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 6 N TRP A 1 2.436 1.830 -2.790 1.00 30.03 N ATOM 7 CA TRP A 1 1.978 2.785 -3.792 1.00 73.11 C ATOM 8 C TRP A 1 2.055 2.186 -5.192 1.00 52.10 C ATOM 9 O TRP A 1 2.283 0.987 -5.353 1.00 21.51 O ATOM 10 CB TRP A 1 2.813 4.065 -3.725 1.00 0.05 C ATOM 11 CG TRP A 1 3.050 4.547 -2.326 1.00 43.43 C ATOM 12 CD1 TRP A 1 2.110 4.738 -1.354 1.00 51.24 C ATOM 13 CD2 TRP A 1 4.309 4.901 -1.744 1.00 20.13 C ATOM 14 NE1 TRP A 1 2.709 5.189 -0.203 1.00 21.13 N ATOM 15 CE2 TRP A 1 4.057 5.297 -0.416 1.00 44.20 C ATOM 16 CE3 TRP A 1 5.625 4.920 -2.214 1.00 55.03 C ATOM 17 CZ2 TRP A 1 5.073 5.706 0.444 1.00 24.45 C ATOM 18 CZ3 TRP A 1 6.631 5.328 -1.360 1.00 51.41 C ATOM 19 CH2 TRP A 1 6.352 5.716 -0.043 1.00 34.22 C ATOM 0 H1 TRP A 1 2.839 2.343 -1.980 1.00 30.03 H new ATOM 0 H2 TRP A 1 1.633 1.252 -2.469 1.00 30.03 H new ATOM 0 H3 TRP A 1 3.163 1.213 -3.205 1.00 30.03 H new ATOM 0 HA TRP A 1 0.937 3.026 -3.578 1.00 73.11 H new ATOM 0 HB2 TRP A 1 3.774 3.889 -4.209 1.00 0.05 H new ATOM 0 HB3 TRP A 1 2.310 4.849 -4.291 1.00 0.05 H new ATOM 0 HD1 TRP A 1 1.051 4.561 -1.473 1.00 51.24 H new ATOM 0 HE1 TRP A 1 2.227 5.408 0.669 1.00 21.13 H new ATOM 0 HE3 TRP A 1 5.851 4.621 -3.227 1.00 55.03 H new ATOM 0 HZ2 TRP A 1 4.859 6.005 1.460 1.00 24.45 H new ATOM 0 HZ3 TRP A 1 7.651 5.348 -1.714 1.00 51.41 H new ATOM 0 HH2 TRP A 1 7.161 6.029 0.600 1.00 34.22 H new ATOM 30 N LYS A 2 1.864 3.028 -6.202 1.00 24.10 N ATOM 31 CA LYS A 2 1.912 2.581 -7.590 1.00 50.50 C ATOM 32 C LYS A 2 3.283 2.854 -8.201 1.00 32.35 C ATOM 33 O LYS A 2 3.960 3.814 -7.831 1.00 54.50 O ATOM 34 CB LYS A 2 0.828 3.282 -8.411 1.00 32.41 C ATOM 35 CG LYS A 2 0.745 2.797 -9.848 1.00 4.13 C ATOM 36 CD LYS A 2 -0.490 3.338 -10.549 1.00 41.14 C ATOM 37 CE LYS A 2 -0.480 4.858 -10.602 1.00 52.24 C ATOM 38 NZ LYS A 2 -1.403 5.455 -9.596 1.00 64.30 N1+ ATOM 0 H LYS A 2 1.675 4.023 -6.086 1.00 24.10 H new ATOM 0 HA LYS A 2 1.733 1.506 -7.606 1.00 50.50 H new ATOM 0 HB2 LYS A 2 -0.137 3.129 -7.928 1.00 32.41 H new ATOM 0 HB3 LYS A 2 1.019 4.355 -8.409 1.00 32.41 H new ATOM 0 HG2 LYS A 2 1.638 3.108 -10.390 1.00 4.13 H new ATOM 0 HG3 LYS A 2 0.726 1.707 -9.865 1.00 4.13 H new ATOM 0 HD2 LYS A 2 -0.539 2.938 -11.562 1.00 41.14 H new ATOM 0 HD3 LYS A 2 -1.384 2.997 -10.028 1.00 41.14 H new ATOM 0 HE2 LYS A 2 0.533 5.221 -10.426 1.00 52.24 H new ATOM 0 HE3 LYS A 2 -0.768 5.188 -11.600 1.00 52.24 H new ATOM 0 HZ1 LYS A 2 -1.367 6.492 -9.664 1.00 64.30 H new ATOM 0 HZ2 LYS A 2 -2.374 5.129 -9.779 1.00 64.30 H new ATOM 0 HZ3 LYS A 2 -1.113 5.161 -8.641 1.00 64.30 H new ATOM 52 N THR A 3 3.687 2.005 -9.140 1.00 41.33 N ATOM 53 CA THR A 3 4.977 2.154 -9.802 1.00 30.24 C ATOM 54 C THR A 3 4.827 2.096 -11.318 1.00 65.04 C ATOM 55 O THR A 3 4.300 1.125 -11.862 1.00 55.11 O ATOM 56 CB THR A 3 5.969 1.064 -9.354 1.00 4.10 C ATOM 57 OG1 THR A 3 6.009 0.997 -7.924 1.00 12.45 O ATOM 58 CG2 THR A 3 7.362 1.346 -9.893 1.00 64.14 C ATOM 0 H THR A 3 3.139 1.206 -9.460 1.00 41.33 H new ATOM 0 HA THR A 3 5.368 3.130 -9.515 1.00 30.24 H new ATOM 0 HB THR A 3 5.630 0.108 -9.753 1.00 4.10 H new ATOM 0 HG1 THR A 3 6.640 0.301 -7.647 1.00 12.45 H new ATOM 0 HG21 THR A 3 8.045 0.563 -9.564 1.00 64.14 H new ATOM 0 HG22 THR A 3 7.333 1.368 -10.982 1.00 64.14 H new ATOM 0 HG23 THR A 3 7.708 2.310 -9.520 1.00 64.14 H new ATOM 66 N ILE A 4 5.291 3.141 -11.995 1.00 32.41 N ATOM 67 CA ILE A 4 5.210 3.206 -13.449 1.00 71.33 C ATOM 68 C ILE A 4 6.414 3.936 -14.035 1.00 71.42 C ATOM 69 O ILE A 4 6.762 5.032 -13.596 1.00 52.21 O ATOM 70 CB ILE A 4 3.922 3.914 -13.909 1.00 74.15 C ATOM 71 CG1 ILE A 4 2.701 3.288 -13.231 1.00 62.12 C ATOM 72 CG2 ILE A 4 3.789 3.841 -15.422 1.00 30.41 C ATOM 73 CD1 ILE A 4 1.393 3.940 -13.622 1.00 11.41 C ATOM 0 H ILE A 4 5.727 3.954 -11.560 1.00 32.41 H new ATOM 0 HA ILE A 4 5.200 2.178 -13.811 1.00 71.33 H new ATOM 0 HB ILE A 4 3.978 4.963 -13.619 1.00 74.15 H new ATOM 0 HG12 ILE A 4 2.659 2.228 -13.483 1.00 62.12 H new ATOM 0 HG13 ILE A 4 2.822 3.354 -12.150 1.00 62.12 H new ATOM 0 HG21 ILE A 4 2.874 4.346 -15.732 1.00 30.41 H new ATOM 0 HG22 ILE A 4 4.647 4.328 -15.887 1.00 30.41 H new ATOM 0 HG23 ILE A 4 3.751 2.797 -15.734 1.00 30.41 H new ATOM 0 HD11 ILE A 4 0.571 3.446 -13.104 1.00 11.41 H new ATOM 0 HD12 ILE A 4 1.415 4.994 -13.345 1.00 11.41 H new ATOM 0 HD13 ILE A 4 1.249 3.851 -14.699 1.00 11.41 H new ATOM 144 N THR A 8 8.468 7.159 -8.619 1.00 22.11 N ATOM 145 CA THR A 8 7.609 7.179 -7.441 1.00 25.22 C ATOM 146 C THR A 8 6.785 8.461 -7.383 1.00 43.01 C ATOM 147 O THR A 8 6.848 9.291 -8.290 1.00 74.23 O ATOM 148 CB THR A 8 8.430 7.051 -6.144 1.00 3.42 C ATOM 149 OG1 THR A 8 9.789 6.722 -6.455 1.00 13.10 O ATOM 150 CG2 THR A 8 7.840 5.984 -5.234 1.00 53.44 C ATOM 0 HA THR A 8 6.939 6.323 -7.524 1.00 25.22 H new ATOM 0 HB THR A 8 8.398 8.008 -5.624 1.00 3.42 H new ATOM 0 HG1 THR A 8 9.957 6.889 -7.406 1.00 13.10 H new ATOM 0 HG21 THR A 8 8.436 5.911 -4.324 1.00 53.44 H new ATOM 0 HG22 THR A 8 6.815 6.252 -4.976 1.00 53.44 H new ATOM 0 HG23 THR A 8 7.845 5.023 -5.749 1.00 53.44 H new ATOM 158 N TRP A 9 6.015 8.615 -6.313 1.00 71.44 N ATOM 159 CA TRP A 9 5.178 9.797 -6.136 1.00 31.23 C ATOM 160 C TRP A 9 4.421 9.736 -4.815 1.00 71.24 C ATOM 161 O TRP A 9 4.188 10.761 -4.176 1.00 51.54 O ATOM 162 CB TRP A 9 4.193 9.927 -7.299 1.00 74.52 C ATOM 163 CG TRP A 9 3.561 8.626 -7.690 1.00 41.23 C ATOM 164 CD1 TRP A 9 2.594 7.945 -7.005 1.00 54.12 C ATOM 165 CD2 TRP A 9 3.853 7.847 -8.855 1.00 40.14 C ATOM 166 NE1 TRP A 9 2.268 6.791 -7.675 1.00 15.22 N ATOM 167 CE2 TRP A 9 3.025 6.708 -8.814 1.00 51.12 C ATOM 168 CE3 TRP A 9 4.731 8.002 -9.930 1.00 43.43 C ATOM 169 CZ2 TRP A 9 3.053 5.731 -9.805 1.00 22.35 C ATOM 170 CZ3 TRP A 9 4.758 7.032 -10.915 1.00 42.10 C ATOM 171 CH2 TRP A 9 3.923 5.909 -10.847 1.00 10.22 C ATOM 0 H TRP A 9 5.952 7.936 -5.554 1.00 71.44 H new ATOM 0 HA TRP A 9 5.827 10.673 -6.119 1.00 31.23 H new ATOM 0 HB2 TRP A 9 3.411 10.635 -7.026 1.00 74.52 H new ATOM 0 HB3 TRP A 9 4.713 10.344 -8.161 1.00 74.52 H new ATOM 0 HD1 TRP A 9 2.151 8.267 -6.074 1.00 54.12 H new ATOM 0 HE1 TRP A 9 1.575 6.107 -7.373 1.00 15.22 H new ATOM 0 HE3 TRP A 9 5.378 8.865 -9.991 1.00 43.43 H new ATOM 0 HZ2 TRP A 9 2.411 4.864 -9.754 1.00 22.35 H new ATOM 0 HZ3 TRP A 9 5.434 7.142 -11.750 1.00 42.10 H new ATOM 0 HH2 TRP A 9 3.967 5.169 -11.632 1.00 10.22 H new ATOM 182 N ARG A 10 4.040 8.529 -4.412 1.00 15.41 N ATOM 183 CA ARG A 10 3.307 8.335 -3.165 1.00 63.43 C ATOM 184 C ARG A 10 1.944 9.017 -3.226 1.00 23.11 C ATOM 185 O ARG A 10 1.848 10.244 -3.172 1.00 2.32 O ATOM 186 CB ARG A 10 4.113 8.883 -1.985 1.00 14.11 C ATOM 187 CG ARG A 10 3.574 8.456 -0.630 1.00 21.01 C ATOM 188 CD ARG A 10 2.793 9.577 0.037 1.00 75.32 C ATOM 189 NE ARG A 10 3.581 10.260 1.059 1.00 11.51 N ATOM 190 CZ ARG A 10 3.051 11.035 1.999 1.00 52.11 C ATOM 191 NH1 ARG A 10 1.740 11.223 2.047 1.00 42.42 N1+ ATOM 192 NH2 ARG A 10 3.834 11.623 2.895 1.00 54.31 N ATOM 0 H ARG A 10 4.226 7.670 -4.930 1.00 15.41 H new ATOM 0 HA ARG A 10 3.153 7.265 -3.024 1.00 63.43 H new ATOM 0 HB2 ARG A 10 5.147 8.551 -2.077 1.00 14.11 H new ATOM 0 HB3 ARG A 10 4.122 9.972 -2.036 1.00 14.11 H new ATOM 0 HG2 ARG A 10 2.930 7.585 -0.751 1.00 21.01 H new ATOM 0 HG3 ARG A 10 4.401 8.154 0.013 1.00 21.01 H new ATOM 0 HD2 ARG A 10 2.476 10.297 -0.718 1.00 75.32 H new ATOM 0 HD3 ARG A 10 1.888 9.170 0.489 1.00 75.32 H new ATOM 0 HE ARG A 10 4.593 10.135 1.051 1.00 11.51 H new ATOM 0 HH11 ARG A 10 1.135 10.772 1.361 1.00 42.42 H new ATOM 0 HH12 ARG A 10 1.336 11.819 2.770 1.00 42.42 H new ATOM 0 HH21 ARG A 10 4.843 11.480 2.862 1.00 54.31 H new ATOM 0 HH22 ARG A 10 3.426 12.218 3.616 1.00 54.31 H new ATOM 206 N THR A 11 0.891 8.214 -3.337 1.00 21.04 N ATOM 207 CA THR A 11 -0.467 8.739 -3.406 1.00 13.24 C ATOM 208 C THR A 11 -1.247 8.415 -2.137 1.00 61.00 C ATOM 209 O THR A 11 -2.015 9.239 -1.640 1.00 23.33 O ATOM 210 CB THR A 11 -1.228 8.174 -4.620 1.00 55.54 C ATOM 211 OG1 THR A 11 -2.616 8.510 -4.530 1.00 10.33 O ATOM 212 CG2 THR A 11 -1.071 6.663 -4.702 1.00 25.31 C ATOM 0 H THR A 11 0.952 7.197 -3.381 1.00 21.04 H new ATOM 0 HA THR A 11 -0.382 9.821 -3.511 1.00 13.24 H new ATOM 0 HB THR A 11 -0.806 8.617 -5.522 1.00 55.54 H new ATOM 0 HG1 THR A 11 -3.091 8.148 -5.307 1.00 10.33 H new ATOM 0 HG21 THR A 11 -1.617 6.287 -5.567 1.00 25.31 H new ATOM 0 HG22 THR A 11 -0.015 6.412 -4.802 1.00 25.31 H new ATOM 0 HG23 THR A 11 -1.468 6.206 -3.796 1.00 25.31 H new ATOM 246 N GLN A 13 -1.240 5.768 1.745 1.00 43.14 N ATOM 247 CA GLN A 13 -0.393 5.332 2.850 1.00 11.11 C ATOM 248 C GLN A 13 -0.199 3.820 2.823 1.00 14.44 C ATOM 249 O GLN A 13 -0.941 3.077 3.468 1.00 41.43 O ATOM 250 CB GLN A 13 -1.003 5.757 4.186 1.00 72.13 C ATOM 251 CG GLN A 13 -0.952 7.257 4.430 1.00 34.30 C ATOM 252 CD GLN A 13 -2.144 7.761 5.220 1.00 55.41 C ATOM 253 OE1 GLN A 13 -2.340 7.385 6.376 1.00 41.13 O ATOM 254 NE2 GLN A 13 -2.946 8.617 4.599 1.00 22.21 N ATOM 0 HA GLN A 13 0.582 5.807 2.737 1.00 11.11 H new ATOM 0 HB2 GLN A 13 -2.041 5.427 4.223 1.00 72.13 H new ATOM 0 HB3 GLN A 13 -0.477 5.248 4.994 1.00 72.13 H new ATOM 0 HG2 GLN A 13 -0.035 7.503 4.966 1.00 34.30 H new ATOM 0 HG3 GLN A 13 -0.910 7.776 3.472 1.00 34.30 H new ATOM 0 HE21 GLN A 13 -2.745 8.901 3.640 1.00 22.21 H new ATOM 0 HE22 GLN A 13 -3.764 8.991 5.081 1.00 22.21 H new ATOM 263 N CYS A 14 0.801 3.369 2.073 1.00 74.43 N ATOM 264 CA CYS A 14 1.092 1.945 1.962 1.00 61.11 C ATOM 265 C CYS A 14 1.226 1.307 3.342 1.00 74.43 C ATOM 266 O CYS A 14 0.471 0.400 3.692 1.00 21.50 O ATOM 267 CB CYS A 14 2.379 1.728 1.161 1.00 32.13 C ATOM 268 SG CYS A 14 2.333 0.276 0.062 1.00 52.11 S ATOM 0 H CYS A 14 1.424 3.970 1.533 1.00 74.43 H new ATOM 0 HA CYS A 14 0.261 1.469 1.441 1.00 61.11 H new ATOM 0 HB2 CYS A 14 2.576 2.617 0.563 1.00 32.13 H new ATOM 0 HB3 CYS A 14 3.212 1.619 1.855 1.00 32.13 H new ATOM 0 HG CYS A 14 3.463 0.177 -0.574 1.00 52.11 H new