USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 115 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 4 THR OG1 : rot 180:sc= 0.067 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.163) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N PHE A 3 0.825 -1.199 -6.973 1.00 62.31 N ATOM 33 CA PHE A 3 1.752 -1.930 -7.828 1.00 51.12 C ATOM 34 C PHE A 3 1.276 -3.362 -8.049 1.00 70.15 C ATOM 35 O PHE A 3 1.597 -3.988 -9.061 1.00 13.54 O ATOM 36 CB PHE A 3 3.152 -1.935 -7.212 1.00 44.04 C ATOM 37 CG PHE A 3 4.207 -2.498 -8.121 1.00 70.53 C ATOM 38 CD1 PHE A 3 4.682 -1.759 -9.194 1.00 73.23 C ATOM 39 CD2 PHE A 3 4.722 -3.766 -7.904 1.00 23.23 C ATOM 40 CE1 PHE A 3 5.651 -2.276 -10.032 1.00 12.44 C ATOM 41 CE2 PHE A 3 5.692 -4.286 -8.739 1.00 35.24 C ATOM 42 CZ PHE A 3 6.158 -3.540 -9.804 1.00 12.31 C ATOM 0 HA PHE A 3 1.789 -1.426 -8.794 1.00 51.12 H new ATOM 0 HB2 PHE A 3 3.424 -0.915 -6.941 1.00 44.04 H new ATOM 0 HB3 PHE A 3 3.132 -2.515 -6.289 1.00 44.04 H new ATOM 0 HD1 PHE A 3 4.290 -0.769 -9.376 1.00 73.23 H new ATOM 0 HD2 PHE A 3 4.361 -4.354 -7.073 1.00 23.23 H new ATOM 0 HE1 PHE A 3 6.012 -1.692 -10.865 1.00 12.44 H new ATOM 0 HE2 PHE A 3 6.086 -5.275 -8.559 1.00 35.24 H new ATOM 0 HZ PHE A 3 6.917 -3.944 -10.457 1.00 12.31 H new ATOM 52 N THR A 4 0.508 -3.878 -7.093 1.00 21.32 N ATOM 53 CA THR A 4 -0.011 -5.237 -7.181 1.00 32.22 C ATOM 54 C THR A 4 -1.123 -5.334 -8.220 1.00 1.21 C ATOM 55 O THR A 4 -1.351 -6.395 -8.802 1.00 75.11 O ATOM 56 CB THR A 4 -0.551 -5.720 -5.822 1.00 21.43 C ATOM 57 OG1 THR A 4 -0.125 -4.832 -4.782 1.00 52.55 O ATOM 58 CG2 THR A 4 -0.066 -7.132 -5.519 1.00 53.31 C ATOM 0 H THR A 4 0.232 -3.375 -6.250 1.00 21.32 H new ATOM 0 HA THR A 4 0.820 -5.875 -7.481 1.00 32.22 H new ATOM 0 HB THR A 4 -1.640 -5.728 -5.870 1.00 21.43 H new ATOM 0 HG1 THR A 4 -0.474 -5.145 -3.921 1.00 52.55 H new ATOM 0 HG21 THR A 4 -0.459 -7.453 -4.554 1.00 53.31 H new ATOM 0 HG22 THR A 4 -0.414 -7.811 -6.297 1.00 53.31 H new ATOM 0 HG23 THR A 4 1.024 -7.144 -5.488 1.00 53.31 H new ATOM 66 N LYS A 5 -1.813 -4.222 -8.447 1.00 62.41 N ATOM 67 CA LYS A 5 -2.900 -4.181 -9.418 1.00 33.02 C ATOM 68 C LYS A 5 -2.409 -4.584 -10.804 1.00 41.21 C ATOM 69 O LYS A 5 -3.186 -5.045 -11.638 1.00 31.14 O ATOM 70 CB LYS A 5 -3.512 -2.778 -9.469 1.00 65.11 C ATOM 71 CG LYS A 5 -4.853 -2.674 -8.762 1.00 51.22 C ATOM 72 CD LYS A 5 -6.009 -2.802 -9.739 1.00 52.44 C ATOM 73 CE LYS A 5 -6.810 -4.071 -9.492 1.00 60.43 C ATOM 74 NZ LYS A 5 -7.191 -4.744 -10.765 1.00 61.31 N ATOM 0 H LYS A 5 -1.639 -3.337 -7.972 1.00 62.41 H new ATOM 0 HA LYS A 5 -3.663 -4.893 -9.102 1.00 33.02 H new ATOM 0 HB2 LYS A 5 -2.817 -2.071 -9.017 1.00 65.11 H new ATOM 0 HB3 LYS A 5 -3.636 -2.482 -10.511 1.00 65.11 H new ATOM 0 HG2 LYS A 5 -4.928 -3.454 -8.004 1.00 51.22 H new ATOM 0 HG3 LYS A 5 -4.918 -1.718 -8.243 1.00 51.22 H new ATOM 0 HD2 LYS A 5 -6.662 -1.934 -9.647 1.00 52.44 H new ATOM 0 HD3 LYS A 5 -5.626 -2.805 -10.759 1.00 52.44 H new ATOM 0 HE2 LYS A 5 -6.224 -4.757 -8.880 1.00 60.43 H new ATOM 0 HE3 LYS A 5 -7.710 -3.828 -8.926 1.00 60.43 H new ATOM 0 HZ1 LYS A 5 -7.735 -5.604 -10.553 1.00 61.31 H new ATOM 0 HZ2 LYS A 5 -7.772 -4.099 -11.338 1.00 61.31 H new ATOM 0 HZ3 LYS A 5 -6.332 -4.999 -11.293 1.00 61.31 H new ATOM 88 N GLY A 6 -1.113 -4.407 -11.043 1.00 50.13 N ATOM 89 CA GLY A 6 -0.540 -4.758 -12.329 1.00 2.31 C ATOM 90 C GLY A 6 -0.270 -6.244 -12.456 1.00 61.42 C ATOM 91 O GLY A 6 -0.136 -6.765 -13.563 1.00 62.13 O ATOM 0 H GLY A 6 -0.449 -4.026 -10.368 1.00 50.13 H new ATOM 0 HA2 GLY A 6 -1.218 -4.446 -13.123 1.00 2.31 H new ATOM 0 HA3 GLY A 6 0.391 -4.209 -12.471 1.00 2.31 H new ATOM 95 N ALA A 7 -0.190 -6.929 -11.319 1.00 53.24 N ATOM 96 CA ALA A 7 0.065 -8.364 -11.310 1.00 11.20 C ATOM 97 C ALA A 7 -1.177 -9.146 -11.724 1.00 24.22 C ATOM 98 O ALA A 7 -1.100 -10.336 -12.031 1.00 25.33 O ATOM 99 CB ALA A 7 0.535 -8.807 -9.932 1.00 30.24 C ATOM 0 H ALA A 7 -0.298 -6.513 -10.394 1.00 53.24 H new ATOM 0 HA ALA A 7 0.851 -8.573 -12.035 1.00 11.20 H new ATOM 0 HB1 ALA A 7 0.722 -9.881 -9.939 1.00 30.24 H new ATOM 0 HB2 ALA A 7 1.454 -8.280 -9.674 1.00 30.24 H new ATOM 0 HB3 ALA A 7 -0.234 -8.577 -9.194 1.00 30.24 H new ATOM 105 N TYR A 8 -2.320 -8.470 -11.728 1.00 71.23 N ATOM 106 CA TYR A 8 -3.581 -9.102 -12.101 1.00 15.13 C ATOM 107 C TYR A 8 -3.742 -9.142 -13.618 1.00 20.35 C ATOM 108 O TYR A 8 -4.150 -10.158 -14.182 1.00 43.20 O ATOM 109 CB TYR A 8 -4.757 -8.355 -11.471 1.00 23.20 C ATOM 110 CG TYR A 8 -5.500 -9.161 -10.430 1.00 53.02 C ATOM 111 CD1 TYR A 8 -4.990 -9.315 -9.147 1.00 31.21 C ATOM 112 CD2 TYR A 8 -6.713 -9.769 -10.731 1.00 12.40 C ATOM 113 CE1 TYR A 8 -5.667 -10.051 -8.194 1.00 64.33 C ATOM 114 CE2 TYR A 8 -7.397 -10.507 -9.783 1.00 62.35 C ATOM 115 CZ TYR A 8 -6.868 -10.645 -8.517 1.00 65.45 C ATOM 116 OH TYR A 8 -7.545 -11.379 -7.569 1.00 23.14 O ATOM 0 H TYR A 8 -2.400 -7.485 -11.477 1.00 71.23 H new ATOM 0 HA TYR A 8 -3.569 -10.126 -11.728 1.00 15.13 H new ATOM 0 HB2 TYR A 8 -4.389 -7.437 -11.013 1.00 23.20 H new ATOM 0 HB3 TYR A 8 -5.453 -8.063 -12.257 1.00 23.20 H new ATOM 0 HD1 TYR A 8 -4.049 -8.852 -8.890 1.00 31.21 H new ATOM 0 HD2 TYR A 8 -7.128 -9.663 -11.722 1.00 12.40 H new ATOM 0 HE1 TYR A 8 -5.257 -10.160 -7.201 1.00 64.33 H new ATOM 0 HE2 TYR A 8 -8.339 -10.972 -10.032 1.00 62.35 H new ATOM 0 HH TYR A 8 -8.374 -11.729 -7.957 1.00 23.14 H new ATOM 126 N TYR A 9 -3.418 -8.033 -14.270 1.00 63.15 N ATOM 127 CA TYR A 9 -3.529 -7.938 -15.720 1.00 20.21 C ATOM 128 C TYR A 9 -2.455 -8.779 -16.405 1.00 55.31 C ATOM 129 O TYR A 9 -2.761 -9.684 -17.180 1.00 4.14 O ATOM 130 CB TYR A 9 -3.412 -6.480 -16.168 1.00 1.25 C ATOM 131 CG TYR A 9 -4.019 -6.215 -17.528 1.00 3.44 C ATOM 132 CD1 TYR A 9 -5.361 -5.879 -17.656 1.00 33.40 C ATOM 133 CD2 TYR A 9 -3.252 -6.299 -18.682 1.00 4.02 C ATOM 134 CE1 TYR A 9 -5.922 -5.635 -18.896 1.00 11.44 C ATOM 135 CE2 TYR A 9 -3.802 -6.056 -19.925 1.00 45.20 C ATOM 136 CZ TYR A 9 -5.137 -5.724 -20.027 1.00 12.14 C ATOM 137 OH TYR A 9 -5.690 -5.484 -21.265 1.00 33.34 O ATOM 0 H TYR A 9 -3.076 -7.186 -13.817 1.00 63.15 H new ATOM 0 HA TYR A 9 -4.507 -8.323 -16.009 1.00 20.21 H new ATOM 0 HB2 TYR A 9 -3.899 -5.842 -15.431 1.00 1.25 H new ATOM 0 HB3 TYR A 9 -2.359 -6.198 -16.188 1.00 1.25 H new ATOM 0 HD1 TYR A 9 -5.977 -5.807 -16.772 1.00 33.40 H new ATOM 0 HD2 TYR A 9 -2.207 -6.559 -18.606 1.00 4.02 H new ATOM 0 HE1 TYR A 9 -6.967 -5.377 -18.979 1.00 11.44 H new ATOM 0 HE2 TYR A 9 -3.190 -6.125 -20.812 1.00 45.20 H new ATOM 0 HH TYR A 9 -5.003 -5.587 -21.956 1.00 33.34 H new ATOM 147 N ILE A 10 -1.196 -8.472 -16.109 1.00 31.53 N ATOM 148 CA ILE A 10 -0.075 -9.200 -16.693 1.00 3.43 C ATOM 149 C ILE A 10 -0.201 -10.697 -16.438 1.00 43.22 C ATOM 150 O ILE A 10 0.317 -11.514 -17.200 1.00 14.43 O ATOM 151 CB ILE A 10 1.271 -8.705 -16.133 1.00 64.14 C ATOM 152 CG1 ILE A 10 1.420 -7.200 -16.359 1.00 10.30 C ATOM 153 CG2 ILE A 10 2.423 -9.460 -16.779 1.00 32.15 C ATOM 154 CD1 ILE A 10 1.433 -6.806 -17.819 1.00 51.15 C ATOM 0 H ILE A 10 -0.927 -7.725 -15.469 1.00 31.53 H new ATOM 0 HA ILE A 10 -0.102 -9.013 -17.767 1.00 3.43 H new ATOM 0 HB ILE A 10 1.293 -8.896 -15.060 1.00 64.14 H new ATOM 0 HG12 ILE A 10 0.601 -6.683 -15.859 1.00 10.30 H new ATOM 0 HG13 ILE A 10 2.344 -6.860 -15.891 1.00 10.30 H new ATOM 0 HG21 ILE A 10 3.368 -9.099 -16.373 1.00 32.15 H new ATOM 0 HG22 ILE A 10 2.322 -10.525 -16.571 1.00 32.15 H new ATOM 0 HG23 ILE A 10 2.406 -9.298 -17.857 1.00 32.15 H new ATOM 0 HD11 ILE A 10 1.541 -5.725 -17.903 1.00 51.15 H new ATOM 0 HD12 ILE A 10 2.269 -7.295 -18.320 1.00 51.15 H new ATOM 0 HD13 ILE A 10 0.498 -7.114 -18.287 1.00 51.15 H new ATOM 166 N GLY A 11 -0.893 -11.054 -15.361 1.00 62.32 N ATOM 167 CA GLY A 11 -1.075 -12.454 -15.025 1.00 53.25 C ATOM 168 C GLY A 11 -1.621 -13.262 -16.184 1.00 12.11 C ATOM 169 O GLY A 11 -1.375 -14.465 -16.283 1.00 72.43 O ATOM 0 H GLY A 11 -1.331 -10.398 -14.714 1.00 62.32 H new ATOM 0 HA2 GLY A 11 -0.121 -12.876 -14.710 1.00 53.25 H new ATOM 0 HA3 GLY A 11 -1.755 -12.535 -14.177 1.00 53.25 H new ATOM 173 N LYS A 12 -2.365 -12.603 -17.066 1.00 74.23 N ATOM 174 CA LYS A 12 -2.947 -13.266 -18.226 1.00 24.32 C ATOM 175 C LYS A 12 -2.120 -12.998 -19.478 1.00 75.11 C ATOM 176 O LYS A 12 -2.121 -13.795 -20.417 1.00 14.25 O ATOM 177 CB LYS A 12 -4.387 -12.794 -18.439 1.00 44.33 C ATOM 178 CG LYS A 12 -5.430 -13.756 -17.903 1.00 13.23 C ATOM 179 CD LYS A 12 -6.825 -13.397 -18.389 1.00 41.20 C ATOM 180 CE LYS A 12 -7.239 -14.254 -19.576 1.00 33.31 C ATOM 181 NZ LYS A 12 -6.714 -13.715 -20.860 1.00 11.22 N ATOM 0 H LYS A 12 -2.579 -11.608 -16.999 1.00 74.23 H new ATOM 0 HA LYS A 12 -2.948 -14.340 -18.038 1.00 24.32 H new ATOM 0 HB2 LYS A 12 -4.517 -11.825 -17.957 1.00 44.33 H new ATOM 0 HB3 LYS A 12 -4.557 -12.645 -19.505 1.00 44.33 H new ATOM 0 HG2 LYS A 12 -5.185 -14.771 -18.216 1.00 13.23 H new ATOM 0 HG3 LYS A 12 -5.410 -13.745 -16.813 1.00 13.23 H new ATOM 0 HD2 LYS A 12 -7.540 -13.529 -17.577 1.00 41.20 H new ATOM 0 HD3 LYS A 12 -6.854 -12.345 -18.671 1.00 41.20 H new ATOM 0 HE2 LYS A 12 -6.875 -15.271 -19.434 1.00 33.31 H new ATOM 0 HE3 LYS A 12 -8.327 -14.308 -19.623 1.00 33.31 H new ATOM 0 HZ1 LYS A 12 -7.153 -14.222 -21.655 1.00 11.22 H new ATOM 0 HZ2 LYS A 12 -6.939 -12.702 -20.929 1.00 11.22 H new ATOM 0 HZ3 LYS A 12 -5.683 -13.843 -20.895 1.00 11.22 H new ATOM 195 N MET A 13 -1.414 -11.872 -19.487 1.00 60.11 N ATOM 196 CA MET A 13 -0.581 -11.501 -20.623 1.00 60.24 C ATOM 197 C MET A 13 0.510 -12.540 -20.861 1.00 53.03 C ATOM 198 O MET A 13 1.048 -12.650 -21.963 1.00 63.22 O ATOM 199 CB MET A 13 0.050 -10.127 -20.394 1.00 74.44 C ATOM 200 CG MET A 13 -0.945 -8.980 -20.479 1.00 1.22 C ATOM 201 SD MET A 13 -0.559 -7.823 -21.809 1.00 71.11 S ATOM 202 CE MET A 13 -0.885 -8.840 -23.247 1.00 21.51 C ATOM 0 H MET A 13 -1.403 -11.201 -18.719 1.00 60.11 H new ATOM 0 HA MET A 13 -1.217 -11.458 -21.507 1.00 60.24 H new ATOM 0 HB2 MET A 13 0.525 -10.113 -19.413 1.00 74.44 H new ATOM 0 HB3 MET A 13 0.837 -9.970 -21.132 1.00 74.44 H new ATOM 0 HG2 MET A 13 -1.946 -9.383 -20.632 1.00 1.22 H new ATOM 0 HG3 MET A 13 -0.959 -8.445 -19.530 1.00 1.22 H new ATOM 0 HE1 MET A 13 -0.691 -8.264 -24.152 1.00 21.51 H new ATOM 0 HE2 MET A 13 -0.236 -9.715 -23.228 1.00 21.51 H new ATOM 0 HE3 MET A 13 -1.927 -9.161 -23.237 1.00 21.51 H new ATOM 212 N VAL A 14 0.832 -13.300 -19.820 1.00 72.34 N ATOM 213 CA VAL A 14 1.859 -14.333 -19.914 1.00 33.21 C ATOM 214 C VAL A 14 1.316 -15.588 -20.588 1.00 63.13 C ATOM 215 O VAL A 14 2.069 -16.365 -21.174 1.00 3.11 O ATOM 216 CB VAL A 14 2.409 -14.707 -18.525 1.00 72.13 C ATOM 217 CG1 VAL A 14 3.606 -15.636 -18.657 1.00 63.04 C ATOM 218 CG2 VAL A 14 2.779 -13.454 -17.745 1.00 4.53 C ATOM 0 H VAL A 14 0.397 -13.221 -18.901 1.00 72.34 H new ATOM 0 HA VAL A 14 2.668 -13.921 -20.517 1.00 33.21 H new ATOM 0 HB VAL A 14 1.630 -15.234 -17.974 1.00 72.13 H new ATOM 0 HG11 VAL A 14 3.981 -15.889 -17.665 1.00 63.04 H new ATOM 0 HG12 VAL A 14 3.304 -16.547 -19.175 1.00 63.04 H new ATOM 0 HG13 VAL A 14 4.392 -15.139 -19.226 1.00 63.04 H new ATOM 0 HG21 VAL A 14 3.166 -13.736 -16.766 1.00 4.53 H new ATOM 0 HG22 VAL A 14 3.542 -12.898 -18.290 1.00 4.53 H new ATOM 0 HG23 VAL A 14 1.895 -12.829 -17.619 1.00 4.53 H new ATOM 228 N TRP A 15 0.005 -15.779 -20.503 1.00 42.45 N ATOM 229 CA TRP A 15 -0.639 -16.939 -21.104 1.00 64.41 C ATOM 230 C TRP A 15 -1.682 -16.511 -22.132 1.00 32.30 C ATOM 231 O TRP A 15 -2.648 -17.230 -22.386 1.00 62.43 O ATOM 232 CB TRP A 15 -1.295 -17.804 -20.025 1.00 74.11 C ATOM 233 CG TRP A 15 -0.790 -19.214 -20.007 1.00 51.52 C ATOM 234 CD1 TRP A 15 -0.350 -19.914 -18.920 1.00 65.02 C ATOM 235 CD2 TRP A 15 -0.673 -20.097 -21.129 1.00 65.11 C ATOM 236 NE1 TRP A 15 0.033 -21.179 -19.298 1.00 75.31 N ATOM 237 CE2 TRP A 15 -0.156 -21.316 -20.647 1.00 0.32 C ATOM 238 CE3 TRP A 15 -0.956 -19.977 -22.492 1.00 24.13 C ATOM 239 CZ2 TRP A 15 0.085 -22.404 -21.483 1.00 43.44 C ATOM 240 CZ3 TRP A 15 -0.717 -21.058 -23.319 1.00 53.24 C ATOM 241 CH2 TRP A 15 -0.201 -22.258 -22.813 1.00 44.30 C ATOM 0 H TRP A 15 -0.633 -15.144 -20.023 1.00 42.45 H new ATOM 0 HA TRP A 15 0.128 -17.524 -21.612 1.00 64.41 H new ATOM 0 HB2 TRP A 15 -1.120 -17.350 -19.049 1.00 74.11 H new ATOM 0 HB3 TRP A 15 -2.373 -17.814 -20.183 1.00 74.11 H new ATOM 0 HD1 TRP A 15 -0.309 -19.530 -17.911 1.00 65.02 H new ATOM 0 HE1 TRP A 15 0.399 -21.899 -18.675 1.00 75.31 H new ATOM 0 HE3 TRP A 15 -1.354 -19.056 -22.892 1.00 24.13 H new ATOM 0 HZ2 TRP A 15 0.483 -23.330 -21.095 1.00 43.44 H new ATOM 0 HZ3 TRP A 15 -0.932 -20.976 -24.374 1.00 53.24 H new ATOM 0 HH2 TRP A 15 -0.025 -23.084 -23.486 1.00 44.30 H new ATOM 252 N SER A 16 -1.481 -15.337 -22.719 1.00 11.55 N ATOM 253 CA SER A 16 -2.407 -14.811 -23.716 1.00 14.30 C ATOM 254 C SER A 16 -1.959 -15.190 -25.125 1.00 5.45 C ATOM 255 O SER A 16 -2.007 -14.374 -26.046 1.00 25.43 O ATOM 256 CB SER A 16 -2.512 -13.290 -23.594 1.00 41.04 C ATOM 257 OG SER A 16 -3.732 -12.818 -24.139 1.00 53.13 O ATOM 0 H SER A 16 -0.685 -14.731 -22.522 1.00 11.55 H new ATOM 0 HA SER A 16 -3.388 -15.251 -23.534 1.00 14.30 H new ATOM 0 HB2 SER A 16 -2.442 -13.000 -22.545 1.00 41.04 H new ATOM 0 HB3 SER A 16 -1.674 -12.822 -24.110 1.00 41.04 H new ATOM 0 HG SER A 16 -3.776 -11.843 -24.048 1.00 53.13 H new