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= 0.587 (180deg=0.315) USER MOD Set 1.2: A 14 CYS SG : rot 180:sc= -0.119 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 13:sc= 0.73 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 2.368 1.781 -2.832 1.00 30.03 N ATOM 7 CA TRP A 1 1.928 2.751 -3.829 1.00 73.11 C ATOM 8 C TRP A 1 2.006 2.161 -5.233 1.00 52.10 C ATOM 9 O TRP A 1 2.219 0.960 -5.403 1.00 21.51 O ATOM 10 CB TRP A 1 2.780 4.019 -3.748 1.00 0.05 C ATOM 11 CG TRP A 1 3.011 4.489 -2.343 1.00 43.43 C ATOM 12 CD1 TRP A 1 2.066 4.687 -1.379 1.00 51.24 C ATOM 13 CD2 TRP A 1 4.271 4.822 -1.748 1.00 20.13 C ATOM 14 NE1 TRP A 1 2.661 5.123 -0.219 1.00 21.13 N ATOM 15 CE2 TRP A 1 4.013 5.213 -0.420 1.00 44.20 C ATOM 16 CE3 TRP A 1 5.590 4.825 -2.207 1.00 55.03 C ATOM 17 CZ2 TRP A 1 5.026 5.604 0.451 1.00 24.45 C ATOM 18 CZ3 TRP A 1 6.595 5.215 -1.343 1.00 51.41 C ATOM 19 CH2 TRP A 1 6.310 5.598 -0.026 1.00 34.22 C ATOM 0 H1 TRP A 1 2.757 2.282 -2.008 1.00 30.03 H new ATOM 0 H2 TRP A 1 1.559 1.199 -2.533 1.00 30.03 H new ATOM 0 H3 TRP A 1 3.101 1.169 -3.243 1.00 30.03 H new ATOM 0 HA TRP A 1 0.889 3.006 -3.618 1.00 73.11 H new ATOM 0 HB2 TRP A 1 3.743 3.833 -4.224 1.00 0.05 H new ATOM 0 HB3 TRP A 1 2.292 4.813 -4.314 1.00 0.05 H new ATOM 0 HD1 TRP A 1 1.006 4.525 -1.508 1.00 51.24 H new ATOM 0 HE1 TRP A 1 2.175 5.344 0.650 1.00 21.13 H new ATOM 0 HE3 TRP A 1 5.820 4.528 -3.219 1.00 55.03 H new ATOM 0 HZ2 TRP A 1 4.807 5.901 1.466 1.00 24.45 H new ATOM 0 HZ3 TRP A 1 7.618 5.225 -1.689 1.00 51.41 H new ATOM 0 HH2 TRP A 1 7.118 5.894 0.626 1.00 34.22 H new ATOM 30 N LYS A 2 1.831 3.013 -6.238 1.00 24.10 N ATOM 31 CA LYS A 2 1.883 2.577 -7.629 1.00 50.50 C ATOM 32 C LYS A 2 3.256 2.850 -8.234 1.00 32.35 C ATOM 33 O LYS A 2 3.937 3.802 -7.851 1.00 54.50 O ATOM 34 CB LYS A 2 0.802 3.288 -8.447 1.00 32.41 C ATOM 35 CG LYS A 2 0.719 2.811 -9.887 1.00 4.13 C ATOM 36 CD LYS A 2 -0.713 2.505 -10.291 1.00 41.14 C ATOM 37 CE LYS A 2 -0.767 1.523 -11.451 1.00 52.24 C ATOM 38 NZ LYS A 2 -1.612 0.337 -11.135 1.00 64.30 N1+ ATOM 0 H LYS A 2 1.652 4.010 -6.115 1.00 24.10 H new ATOM 0 HA LYS A 2 1.702 1.502 -7.655 1.00 50.50 H new ATOM 0 HB2 LYS A 2 -0.164 3.137 -7.966 1.00 32.41 H new ATOM 0 HB3 LYS A 2 0.998 4.360 -8.439 1.00 32.41 H new ATOM 0 HG2 LYS A 2 1.129 3.574 -10.548 1.00 4.13 H new ATOM 0 HG3 LYS A 2 1.332 1.918 -10.011 1.00 4.13 H new ATOM 0 HD2 LYS A 2 -1.252 2.093 -9.438 1.00 41.14 H new ATOM 0 HD3 LYS A 2 -1.218 3.429 -10.571 1.00 41.14 H new ATOM 0 HE2 LYS A 2 -1.162 2.025 -12.334 1.00 52.24 H new ATOM 0 HE3 LYS A 2 0.243 1.194 -11.696 1.00 52.24 H new ATOM 0 HZ1 LYS A 2 -1.623 -0.308 -11.950 1.00 64.30 H new ATOM 0 HZ2 LYS A 2 -1.221 -0.157 -10.308 1.00 64.30 H new ATOM 0 HZ3 LYS A 2 -2.582 0.648 -10.926 1.00 64.30 H new ATOM 52 N THR A 3 3.657 2.010 -9.183 1.00 41.33 N ATOM 53 CA THR A 3 4.948 2.161 -9.842 1.00 30.24 C ATOM 54 C THR A 3 4.799 2.125 -11.358 1.00 65.04 C ATOM 55 O THR A 3 4.261 1.168 -11.916 1.00 55.11 O ATOM 56 CB THR A 3 5.933 1.059 -9.407 1.00 4.10 C ATOM 57 OG1 THR A 3 5.958 0.960 -7.980 1.00 12.45 O ATOM 58 CG2 THR A 3 7.333 1.350 -9.926 1.00 64.14 C ATOM 0 H THR A 3 3.106 1.218 -9.512 1.00 41.33 H new ATOM 0 HA THR A 3 5.344 3.131 -9.542 1.00 30.24 H new ATOM 0 HB THR A 3 5.596 0.113 -9.830 1.00 4.10 H new ATOM 0 HG1 THR A 3 6.585 0.256 -7.712 1.00 12.45 H new ATOM 0 HG21 THR A 3 8.011 0.559 -9.607 1.00 64.14 H new ATOM 0 HG22 THR A 3 7.315 1.395 -11.015 1.00 64.14 H new ATOM 0 HG23 THR A 3 7.677 2.305 -9.529 1.00 64.14 H new ATOM 66 N ILE A 4 5.279 3.172 -12.021 1.00 32.41 N ATOM 67 CA ILE A 4 5.201 3.258 -13.473 1.00 71.33 C ATOM 68 C ILE A 4 6.414 3.983 -14.048 1.00 71.42 C ATOM 69 O ILE A 4 6.763 5.077 -13.604 1.00 52.21 O ATOM 70 CB ILE A 4 3.921 3.985 -13.926 1.00 74.15 C ATOM 71 CG1 ILE A 4 2.692 3.360 -13.265 1.00 62.12 C ATOM 72 CG2 ILE A 4 3.795 3.942 -15.442 1.00 30.41 C ATOM 73 CD1 ILE A 4 1.392 4.031 -13.648 1.00 11.41 C ATOM 0 H ILE A 4 5.726 3.973 -11.575 1.00 32.41 H new ATOM 0 HA ILE A 4 5.181 2.235 -13.848 1.00 71.33 H new ATOM 0 HB ILE A 4 3.985 5.028 -13.616 1.00 74.15 H new ATOM 0 HG12 ILE A 4 2.641 2.306 -13.536 1.00 62.12 H new ATOM 0 HG13 ILE A 4 2.809 3.405 -12.182 1.00 62.12 H new ATOM 0 HG21 ILE A 4 2.885 4.460 -15.746 1.00 30.41 H new ATOM 0 HG22 ILE A 4 4.659 4.430 -15.893 1.00 30.41 H new ATOM 0 HG23 ILE A 4 3.750 2.905 -15.774 1.00 30.41 H new ATOM 0 HD11 ILE A 4 0.564 3.535 -13.142 1.00 11.41 H new ATOM 0 HD12 ILE A 4 1.423 5.080 -13.352 1.00 11.41 H new ATOM 0 HD13 ILE A 4 1.251 3.963 -14.727 1.00 11.41 H new ATOM 144 N THR A 8 8.490 7.111 -8.578 1.00 22.11 N ATOM 145 CA THR A 8 7.623 7.127 -7.407 1.00 25.22 C ATOM 146 C THR A 8 6.815 8.418 -7.339 1.00 43.01 C ATOM 147 O THR A 8 6.888 9.255 -8.238 1.00 74.23 O ATOM 148 CB THR A 8 8.433 6.974 -6.106 1.00 3.42 C ATOM 149 OG1 THR A 8 9.795 6.653 -6.411 1.00 13.10 O ATOM 150 CG2 THR A 8 7.838 5.888 -5.222 1.00 53.44 C ATOM 0 HA THR A 8 6.944 6.280 -7.505 1.00 25.22 H new ATOM 0 HB THR A 8 8.395 7.921 -5.568 1.00 3.42 H new ATOM 0 HG1 THR A 8 9.960 6.802 -7.365 1.00 13.10 H new ATOM 0 HG21 THR A 8 8.427 5.798 -4.309 1.00 53.44 H new ATOM 0 HG22 THR A 8 6.811 6.149 -4.967 1.00 53.44 H new ATOM 0 HG23 THR A 8 7.849 4.938 -5.756 1.00 53.44 H new ATOM 158 N TRP A 9 6.044 8.572 -6.269 1.00 71.44 N ATOM 159 CA TRP A 9 5.222 9.762 -6.084 1.00 31.23 C ATOM 160 C TRP A 9 4.458 9.697 -4.766 1.00 71.24 C ATOM 161 O TRP A 9 4.233 10.720 -4.118 1.00 51.54 O ATOM 162 CB TRP A 9 4.241 9.915 -7.248 1.00 74.52 C ATOM 163 CG TRP A 9 3.594 8.625 -7.653 1.00 41.23 C ATOM 164 CD1 TRP A 9 2.617 7.950 -6.978 1.00 54.12 C ATOM 165 CD2 TRP A 9 3.879 7.855 -8.826 1.00 40.14 C ATOM 166 NE1 TRP A 9 2.279 6.807 -7.661 1.00 15.22 N ATOM 167 CE2 TRP A 9 3.038 6.726 -8.798 1.00 51.12 C ATOM 168 CE3 TRP A 9 4.762 8.010 -9.898 1.00 43.43 C ATOM 169 CZ2 TRP A 9 3.056 5.759 -9.799 1.00 22.35 C ATOM 170 CZ3 TRP A 9 4.779 7.049 -10.892 1.00 42.10 C ATOM 171 CH2 TRP A 9 3.930 5.936 -10.837 1.00 10.22 C ATOM 0 H TRP A 9 5.971 7.888 -5.516 1.00 71.44 H new ATOM 0 HA TRP A 9 5.883 10.629 -6.057 1.00 31.23 H new ATOM 0 HB2 TRP A 9 3.467 10.630 -6.970 1.00 74.52 H new ATOM 0 HB3 TRP A 9 4.768 10.334 -8.105 1.00 74.52 H new ATOM 0 HD1 TRP A 9 2.175 8.268 -6.045 1.00 54.12 H new ATOM 0 HE1 TRP A 9 1.576 6.128 -7.368 1.00 15.22 H new ATOM 0 HE3 TRP A 9 5.419 8.865 -9.949 1.00 43.43 H new ATOM 0 HZ2 TRP A 9 2.403 4.899 -9.758 1.00 22.35 H new ATOM 0 HZ3 TRP A 9 5.458 7.158 -11.725 1.00 42.10 H new ATOM 0 HH2 TRP A 9 3.966 5.203 -11.629 1.00 10.22 H new ATOM 182 N ARG A 10 4.063 8.490 -4.374 1.00 15.41 N ATOM 183 CA ARG A 10 3.324 8.294 -3.133 1.00 63.43 C ATOM 184 C ARG A 10 1.967 8.989 -3.192 1.00 23.11 C ATOM 185 O ARG A 10 1.882 10.217 -3.133 1.00 2.32 O ATOM 186 CB ARG A 10 4.129 8.824 -1.946 1.00 14.11 C ATOM 187 CG ARG A 10 3.584 8.388 -0.596 1.00 21.01 C ATOM 188 CD ARG A 10 2.815 9.510 0.084 1.00 75.32 C ATOM 189 NE ARG A 10 2.319 9.115 1.400 1.00 11.51 N ATOM 190 CZ ARG A 10 3.091 9.017 2.476 1.00 52.11 C ATOM 191 NH1 ARG A 10 4.387 9.283 2.394 1.00 42.42 N1+ ATOM 192 NH2 ARG A 10 2.566 8.652 3.639 1.00 54.31 N ATOM 0 H ARG A 10 4.242 7.633 -4.898 1.00 15.41 H new ATOM 0 HA ARG A 10 3.159 7.224 -3.003 1.00 63.43 H new ATOM 0 HB2 ARG A 10 5.161 8.486 -2.038 1.00 14.11 H new ATOM 0 HB3 ARG A 10 4.146 9.913 -1.987 1.00 14.11 H new ATOM 0 HG2 ARG A 10 2.931 7.526 -0.728 1.00 21.01 H new ATOM 0 HG3 ARG A 10 4.407 8.070 0.044 1.00 21.01 H new ATOM 0 HD2 ARG A 10 3.461 10.382 0.187 1.00 75.32 H new ATOM 0 HD3 ARG A 10 1.976 9.808 -0.545 1.00 75.32 H new ATOM 0 HE ARG A 10 1.326 8.903 1.498 1.00 11.51 H new ATOM 0 HH11 ARG A 10 4.795 9.564 1.502 1.00 42.42 H new ATOM 0 HH12 ARG A 10 4.977 9.207 3.223 1.00 42.42 H new ATOM 0 HH21 ARG A 10 1.569 8.447 3.707 1.00 54.31 H new ATOM 0 HH22 ARG A 10 3.159 8.577 4.465 1.00 54.31 H new ATOM 206 N THR A 11 0.906 8.197 -3.309 1.00 21.04 N ATOM 207 CA THR A 11 -0.446 8.736 -3.379 1.00 13.24 C ATOM 208 C THR A 11 -1.240 8.392 -2.123 1.00 61.00 C ATOM 209 O THR A 11 -1.997 9.215 -1.611 1.00 23.33 O ATOM 210 CB THR A 11 -1.202 8.204 -4.611 1.00 55.54 C ATOM 211 OG1 THR A 11 -2.588 8.552 -4.525 1.00 10.33 O ATOM 212 CG2 THR A 11 -1.059 6.693 -4.722 1.00 25.31 C ATOM 0 H THR A 11 0.957 7.179 -3.357 1.00 21.04 H new ATOM 0 HA THR A 11 -0.350 9.819 -3.461 1.00 13.24 H new ATOM 0 HB THR A 11 -0.769 8.661 -5.501 1.00 55.54 H new ATOM 0 HG1 THR A 11 -3.060 8.211 -5.313 1.00 10.33 H new ATOM 0 HG21 THR A 11 -1.601 6.340 -5.599 1.00 25.31 H new ATOM 0 HG22 THR A 11 -0.005 6.433 -4.818 1.00 25.31 H new ATOM 0 HG23 THR A 11 -1.469 6.222 -3.828 1.00 25.31 H new ATOM 246 N GLN A 13 -1.296 5.680 1.706 1.00 43.14 N ATOM 247 CA GLN A 13 -0.462 5.232 2.815 1.00 11.11 C ATOM 248 C GLN A 13 -0.264 3.720 2.770 1.00 14.44 C ATOM 249 O GLN A 13 -0.991 2.969 3.419 1.00 41.43 O ATOM 250 CB GLN A 13 -1.092 5.636 4.150 1.00 72.13 C ATOM 251 CG GLN A 13 -1.421 7.117 4.244 1.00 34.30 C ATOM 252 CD GLN A 13 -1.531 7.601 5.676 1.00 55.41 C ATOM 253 OE1 GLN A 13 -2.431 7.194 6.413 1.00 41.13 O ATOM 254 NE2 GLN A 13 -0.615 8.473 6.078 1.00 22.21 N ATOM 0 HA GLN A 13 0.512 5.711 2.721 1.00 11.11 H new ATOM 0 HB2 GLN A 13 -2.005 5.059 4.301 1.00 72.13 H new ATOM 0 HB3 GLN A 13 -0.411 5.372 4.959 1.00 72.13 H new ATOM 0 HG2 GLN A 13 -0.650 7.690 3.729 1.00 34.30 H new ATOM 0 HG3 GLN A 13 -2.361 7.310 3.726 1.00 34.30 H new ATOM 0 HE21 GLN A 13 0.112 8.782 5.433 1.00 22.21 H new ATOM 0 HE22 GLN A 13 -0.638 8.834 7.032 1.00 22.21 H new ATOM 263 N CYS A 14 0.726 3.282 2.000 1.00 74.43 N ATOM 264 CA CYS A 14 1.021 1.860 1.869 1.00 61.11 C ATOM 265 C CYS A 14 1.179 1.208 3.240 1.00 74.43 C ATOM 266 O CYS A 14 1.293 1.896 4.255 1.00 21.50 O ATOM 267 CB CYS A 14 2.294 1.655 1.046 1.00 32.13 C ATOM 268 SG CYS A 14 2.267 0.172 -0.010 1.00 52.11 S ATOM 0 H CYS A 14 1.338 3.891 1.457 1.00 74.43 H new ATOM 0 HA CYS A 14 0.184 1.387 1.355 1.00 61.11 H new ATOM 0 HB2 CYS A 14 2.453 2.532 0.418 1.00 32.13 H new ATOM 0 HB3 CYS A 14 3.145 1.590 1.724 1.00 32.13 H new ATOM 0 HG CYS A 14 3.385 0.087 -0.667 1.00 52.11 H new