USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 107 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 1 TRP N :NH3+ -171:sc= -3.86! (180deg=-4.31!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 71:sc= 0.0347 USER MOD Single : A 6 LYS NZ :NH3+ 151:sc= -0.0016 (180deg=-0.362) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ -164:sc= -0.0986 (180deg=-0.506) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.328 0.000 0.000 1.00 0.00 N ATOM 2 CA TRP A 1 2.092 0.000 -1.242 1.00 41.04 C ATOM 3 C TRP A 1 3.289 -0.940 -1.146 1.00 13.15 C ATOM 4 O TRP A 1 3.213 -1.995 -0.516 1.00 72.41 O ATOM 5 CB TRP A 1 2.566 1.416 -1.574 1.00 13.11 C ATOM 6 CG TRP A 1 3.539 1.966 -0.575 1.00 53.02 C ATOM 7 CD1 TRP A 1 4.877 2.166 -0.759 1.00 62.42 C ATOM 8 CD2 TRP A 1 3.249 2.385 0.763 1.00 73.22 C ATOM 9 NE1 TRP A 1 5.437 2.683 0.384 1.00 12.21 N ATOM 10 CE2 TRP A 1 4.459 2.828 1.332 1.00 33.11 C ATOM 11 CE3 TRP A 1 2.085 2.431 1.535 1.00 72.43 C ATOM 12 CZ2 TRP A 1 4.535 3.308 2.637 1.00 42.34 C ATOM 13 CZ3 TRP A 1 2.162 2.907 2.829 1.00 5.44 C ATOM 14 CH2 TRP A 1 3.380 3.342 3.370 1.00 62.23 C ATOM 0 H1 TRP A 1 0.440 0.524 -0.138 1.00 0.00 H new ATOM 0 H2 TRP A 1 1.113 -0.980 0.275 1.00 0.00 H new ATOM 0 H3 TRP A 1 1.885 0.456 0.750 1.00 0.00 H new ATOM 0 HA TRP A 1 1.439 -0.354 -2.040 1.00 41.04 H new ATOM 0 HB2 TRP A 1 3.031 1.414 -2.560 1.00 13.11 H new ATOM 0 HB3 TRP A 1 1.701 2.077 -1.630 1.00 13.11 H new ATOM 0 HD1 TRP A 1 5.416 1.950 -1.669 1.00 62.42 H new ATOM 0 HE1 TRP A 1 6.421 2.920 0.507 1.00 12.21 H new ATOM 0 HE3 TRP A 1 1.142 2.100 1.127 1.00 72.43 H new ATOM 0 HZ2 TRP A 1 5.473 3.642 3.056 1.00 42.34 H new ATOM 0 HZ3 TRP A 1 1.269 2.945 3.435 1.00 5.44 H new ATOM 0 HH2 TRP A 1 3.407 3.711 4.385 1.00 62.23 H new ATOM 25 N LYS A 2 4.394 -0.551 -1.772 1.00 54.44 N ATOM 26 CA LYS A 2 5.608 -1.358 -1.756 1.00 11.41 C ATOM 27 C LYS A 2 6.023 -1.687 -0.326 1.00 32.15 C ATOM 28 O LYS A 2 6.540 -2.771 -0.052 1.00 62.14 O ATOM 29 CB LYS A 2 6.744 -0.622 -2.471 1.00 15.01 C ATOM 30 CG LYS A 2 8.039 -0.586 -1.678 1.00 52.25 C ATOM 31 CD LYS A 2 8.083 0.606 -0.737 1.00 22.34 C ATOM 32 CE LYS A 2 8.815 1.784 -1.362 1.00 74.40 C ATOM 33 NZ LYS A 2 10.228 1.868 -0.900 1.00 14.14 N ATOM 0 H LYS A 2 4.474 0.320 -2.298 1.00 54.44 H new ATOM 0 HA LYS A 2 5.401 -2.291 -2.280 1.00 11.41 H new ATOM 0 HB2 LYS A 2 6.929 -1.103 -3.432 1.00 15.01 H new ATOM 0 HB3 LYS A 2 6.428 0.400 -2.681 1.00 15.01 H new ATOM 0 HG2 LYS A 2 8.141 -1.507 -1.105 1.00 52.25 H new ATOM 0 HG3 LYS A 2 8.885 -0.541 -2.363 1.00 52.25 H new ATOM 0 HD2 LYS A 2 7.067 0.904 -0.478 1.00 22.34 H new ATOM 0 HD3 LYS A 2 8.578 0.320 0.191 1.00 22.34 H new ATOM 0 HE2 LYS A 2 8.793 1.690 -2.448 1.00 74.40 H new ATOM 0 HE3 LYS A 2 8.295 2.709 -1.111 1.00 74.40 H new ATOM 0 HZ1 LYS A 2 10.692 2.684 -1.349 1.00 14.14 H new ATOM 0 HZ2 LYS A 2 10.249 1.983 0.133 1.00 14.14 H new ATOM 0 HZ3 LYS A 2 10.731 0.996 -1.162 1.00 14.14 H new ATOM 47 N LEU A 3 5.792 -0.747 0.584 1.00 13.10 N ATOM 48 CA LEU A 3 6.140 -0.938 1.988 1.00 61.13 C ATOM 49 C LEU A 3 5.159 -1.888 2.668 1.00 43.13 C ATOM 50 O LEU A 3 5.418 -2.384 3.765 1.00 64.21 O ATOM 51 CB LEU A 3 6.155 0.406 2.718 1.00 42.25 C ATOM 52 CG LEU A 3 6.538 0.362 4.197 1.00 11.23 C ATOM 53 CD1 LEU A 3 5.322 0.044 5.054 1.00 41.42 C ATOM 54 CD2 LEU A 3 7.640 -0.660 4.433 1.00 45.31 C ATOM 0 H LEU A 3 5.365 0.155 0.375 1.00 13.10 H new ATOM 0 HA LEU A 3 7.135 -1.380 2.033 1.00 61.13 H new ATOM 0 HB2 LEU A 3 6.850 1.069 2.203 1.00 42.25 H new ATOM 0 HB3 LEU A 3 5.165 0.854 2.633 1.00 42.25 H new ATOM 0 HG LEU A 3 6.913 1.344 4.484 1.00 11.23 H new ATOM 0 HD11 LEU A 3 5.614 0.017 6.104 1.00 41.42 H new ATOM 0 HD12 LEU A 3 4.563 0.813 4.908 1.00 41.42 H new ATOM 0 HD13 LEU A 3 4.917 -0.926 4.765 1.00 41.42 H new ATOM 0 HD21 LEU A 3 7.900 -0.677 5.491 1.00 45.31 H new ATOM 0 HD22 LEU A 3 7.292 -1.647 4.129 1.00 45.31 H new ATOM 0 HD23 LEU A 3 8.519 -0.389 3.848 1.00 45.31 H new ATOM 66 N LEU A 4 4.033 -2.138 2.009 1.00 64.52 N ATOM 67 CA LEU A 4 3.014 -3.031 2.548 1.00 34.34 C ATOM 68 C LEU A 4 3.126 -4.422 1.932 1.00 51.13 C ATOM 69 O LEU A 4 2.884 -5.429 2.598 1.00 52.54 O ATOM 70 CB LEU A 4 1.619 -2.458 2.292 1.00 33.40 C ATOM 71 CG LEU A 4 1.087 -1.488 3.347 1.00 4.42 C ATOM 72 CD1 LEU A 4 1.083 -2.142 4.720 1.00 2.52 C ATOM 73 CD2 LEU A 4 1.917 -0.212 3.364 1.00 24.24 C ATOM 0 H LEU A 4 3.803 -1.735 1.101 1.00 64.52 H new ATOM 0 HA LEU A 4 3.174 -3.117 3.623 1.00 34.34 H new ATOM 0 HB2 LEU A 4 1.629 -1.946 1.330 1.00 33.40 H new ATOM 0 HB3 LEU A 4 0.918 -3.288 2.204 1.00 33.40 H new ATOM 0 HG LEU A 4 0.061 -1.227 3.089 1.00 4.42 H new ATOM 0 HD11 LEU A 4 0.701 -1.436 5.458 1.00 2.52 H new ATOM 0 HD12 LEU A 4 0.446 -3.026 4.700 1.00 2.52 H new ATOM 0 HD13 LEU A 4 2.099 -2.433 4.988 1.00 2.52 H new ATOM 0 HD21 LEU A 4 1.524 0.467 4.121 1.00 24.24 H new ATOM 0 HD22 LEU A 4 2.954 -0.455 3.597 1.00 24.24 H new ATOM 0 HD23 LEU A 4 1.868 0.267 2.386 1.00 24.24 H new ATOM 85 N SER A 5 3.497 -4.470 0.656 1.00 13.12 N ATOM 86 CA SER A 5 3.640 -5.737 -0.051 1.00 50.01 C ATOM 87 C SER A 5 4.988 -6.382 0.257 1.00 41.44 C ATOM 88 O SER A 5 5.105 -7.606 0.320 1.00 53.44 O ATOM 89 CB SER A 5 3.497 -5.523 -1.559 1.00 52.51 C ATOM 90 OG SER A 5 2.313 -4.805 -1.862 1.00 41.21 O ATOM 0 H SER A 5 3.704 -3.646 0.091 1.00 13.12 H new ATOM 0 HA SER A 5 2.850 -6.406 0.290 1.00 50.01 H new ATOM 0 HB2 SER A 5 4.363 -4.979 -1.936 1.00 52.51 H new ATOM 0 HB3 SER A 5 3.481 -6.487 -2.067 1.00 52.51 H new ATOM 0 HG SER A 5 2.414 -3.873 -1.578 1.00 41.21 H new ATOM 96 N LYS A 6 6.005 -5.548 0.448 1.00 62.33 N ATOM 97 CA LYS A 6 7.346 -6.034 0.750 1.00 3.13 C ATOM 98 C LYS A 6 7.388 -6.697 2.123 1.00 31.51 C ATOM 99 O LYS A 6 8.016 -7.741 2.300 1.00 43.42 O ATOM 100 CB LYS A 6 8.352 -4.882 0.698 1.00 1.44 C ATOM 101 CG LYS A 6 9.661 -5.185 1.406 1.00 2.44 C ATOM 102 CD LYS A 6 9.761 -4.450 2.733 1.00 72.11 C ATOM 103 CE LYS A 6 10.862 -3.401 2.708 1.00 70.21 C ATOM 104 NZ LYS A 6 10.344 -2.063 2.310 1.00 42.11 N ATOM 0 H LYS A 6 5.926 -4.532 0.399 1.00 62.33 H new ATOM 0 HA LYS A 6 7.614 -6.777 -0.001 1.00 3.13 H new ATOM 0 HB2 LYS A 6 8.560 -4.639 -0.344 1.00 1.44 H new ATOM 0 HB3 LYS A 6 7.902 -3.997 1.148 1.00 1.44 H new ATOM 0 HG2 LYS A 6 9.743 -6.258 1.577 1.00 2.44 H new ATOM 0 HG3 LYS A 6 10.496 -4.899 0.767 1.00 2.44 H new ATOM 0 HD2 LYS A 6 8.807 -3.973 2.958 1.00 72.11 H new ATOM 0 HD3 LYS A 6 9.956 -5.165 3.532 1.00 72.11 H new ATOM 0 HE2 LYS A 6 11.322 -3.334 3.694 1.00 70.21 H new ATOM 0 HE3 LYS A 6 11.642 -3.710 2.012 1.00 70.21 H new ATOM 0 HZ1 LYS A 6 10.925 -1.321 2.750 1.00 42.11 H new ATOM 0 HZ2 LYS A 6 10.387 -1.968 1.275 1.00 42.11 H new ATOM 0 HZ3 LYS A 6 9.358 -1.964 2.626 1.00 42.11 H new ATOM 118 N ALA A 7 6.713 -6.086 3.091 1.00 23.34 N ATOM 119 CA ALA A 7 6.671 -6.620 4.447 1.00 34.01 C ATOM 120 C ALA A 7 5.646 -7.743 4.563 1.00 75.01 C ATOM 121 O ALA A 7 5.862 -8.721 5.278 1.00 14.33 O ATOM 122 CB ALA A 7 6.357 -5.512 5.441 1.00 13.30 C ATOM 0 H ALA A 7 6.188 -5.221 2.962 1.00 23.34 H new ATOM 0 HA ALA A 7 7.652 -7.034 4.679 1.00 34.01 H new ATOM 0 HB1 ALA A 7 6.329 -5.925 6.449 1.00 13.30 H new ATOM 0 HB2 ALA A 7 7.128 -4.744 5.385 1.00 13.30 H new ATOM 0 HB3 ALA A 7 5.389 -5.072 5.202 1.00 13.30 H new ATOM 128 N GLN A 8 4.530 -7.595 3.855 1.00 21.14 N ATOM 129 CA GLN A 8 3.471 -8.597 3.881 1.00 63.40 C ATOM 130 C GLN A 8 3.869 -9.830 3.076 1.00 51.15 C ATOM 131 O GLN A 8 3.433 -10.942 3.370 1.00 35.01 O ATOM 132 CB GLN A 8 2.171 -8.010 3.329 1.00 61.40 C ATOM 133 CG GLN A 8 1.044 -9.025 3.219 1.00 42.31 C ATOM 134 CD GLN A 8 -0.299 -8.452 3.628 1.00 44.04 C ATOM 135 OE1 GLN A 8 -1.153 -8.179 2.784 1.00 70.42 O ATOM 136 NE2 GLN A 8 -0.492 -8.266 4.928 1.00 31.21 N ATOM 0 H GLN A 8 4.336 -6.792 3.257 1.00 21.14 H new ATOM 0 HA GLN A 8 3.314 -8.897 4.917 1.00 63.40 H new ATOM 0 HB2 GLN A 8 1.850 -7.191 3.973 1.00 61.40 H new ATOM 0 HB3 GLN A 8 2.363 -7.585 2.344 1.00 61.40 H new ATOM 0 HG2 GLN A 8 0.984 -9.385 2.192 1.00 42.31 H new ATOM 0 HG3 GLN A 8 1.273 -9.887 3.846 1.00 42.31 H new ATOM 0 HE21 GLN A 8 0.244 -8.506 5.592 1.00 31.21 H new ATOM 0 HE22 GLN A 8 -1.376 -7.883 5.263 1.00 31.21 H new ATOM 145 N GLU A 9 4.699 -9.623 2.058 1.00 60.51 N ATOM 146 CA GLU A 9 5.154 -10.719 1.210 1.00 52.14 C ATOM 147 C GLU A 9 5.762 -11.840 2.048 1.00 42.43 C ATOM 148 O GLU A 9 5.590 -13.021 1.745 1.00 3.40 O ATOM 149 CB GLU A 9 6.179 -10.214 0.192 1.00 1.23 C ATOM 150 CG GLU A 9 6.931 -11.327 -0.518 1.00 1.21 C ATOM 151 CD GLU A 9 7.367 -10.936 -1.917 1.00 31.22 C ATOM 152 OE1 GLU A 9 7.327 -9.730 -2.236 1.00 4.30 O ATOM 153 OE2 GLU A 9 7.748 -11.838 -2.692 1.00 72.13 O ATOM 0 H GLU A 9 5.069 -8.708 1.801 1.00 60.51 H new ATOM 0 HA GLU A 9 4.289 -11.116 0.678 1.00 52.14 H new ATOM 0 HB2 GLU A 9 5.669 -9.600 -0.551 1.00 1.23 H new ATOM 0 HB3 GLU A 9 6.896 -9.569 0.700 1.00 1.23 H new ATOM 0 HG2 GLU A 9 7.808 -11.600 0.069 1.00 1.21 H new ATOM 0 HG3 GLU A 9 6.296 -12.212 -0.573 1.00 1.21 H new ATOM 160 N LYS A 10 6.475 -11.461 3.103 1.00 0.21 N ATOM 161 CA LYS A 10 7.109 -12.432 3.987 1.00 44.41 C ATOM 162 C LYS A 10 6.161 -12.851 5.105 1.00 13.54 C ATOM 163 O LYS A 10 6.573 -13.483 6.078 1.00 13.12 O ATOM 164 CB LYS A 10 8.392 -11.847 4.584 1.00 72.24 C ATOM 165 CG LYS A 10 8.145 -10.711 5.561 1.00 20.33 C ATOM 166 CD LYS A 10 8.624 -9.381 5.003 1.00 33.53 C ATOM 167 CE LYS A 10 10.133 -9.367 4.814 1.00 72.20 C ATOM 168 NZ LYS A 10 10.851 -9.770 6.055 1.00 43.24 N ATOM 0 H LYS A 10 6.628 -10.488 3.367 1.00 0.21 H new ATOM 0 HA LYS A 10 7.359 -13.314 3.397 1.00 44.41 H new ATOM 0 HB2 LYS A 10 8.940 -12.640 5.093 1.00 72.24 H new ATOM 0 HB3 LYS A 10 9.028 -11.488 3.775 1.00 72.24 H new ATOM 0 HG2 LYS A 10 7.080 -10.649 5.787 1.00 20.33 H new ATOM 0 HG3 LYS A 10 8.659 -10.919 6.500 1.00 20.33 H new ATOM 0 HD2 LYS A 10 8.135 -9.188 4.048 1.00 33.53 H new ATOM 0 HD3 LYS A 10 8.333 -8.576 5.678 1.00 33.53 H new ATOM 0 HE2 LYS A 10 10.404 -10.042 4.002 1.00 72.20 H new ATOM 0 HE3 LYS A 10 10.453 -8.368 4.518 1.00 72.20 H new ATOM 0 HZ1 LYS A 10 11.851 -9.494 5.983 1.00 43.24 H new ATOM 0 HZ2 LYS A 10 10.420 -9.297 6.875 1.00 43.24 H new ATOM 0 HZ3 LYS A 10 10.784 -10.801 6.176 1.00 43.24 H new ATOM 182 N PHE A 11 4.888 -12.495 4.960 1.00 64.40 N ATOM 183 CA PHE A 11 3.881 -12.835 5.958 1.00 30.21 C ATOM 184 C PHE A 11 2.777 -13.693 5.346 1.00 11.43 C ATOM 185 O PHE A 11 2.200 -14.551 6.014 1.00 45.45 O ATOM 186 CB PHE A 11 3.280 -11.564 6.560 1.00 10.54 C ATOM 187 CG PHE A 11 4.274 -10.732 7.320 1.00 60.31 C ATOM 188 CD1 PHE A 11 5.356 -11.326 7.949 1.00 4.01 C ATOM 189 CD2 PHE A 11 4.126 -9.357 7.404 1.00 24.23 C ATOM 190 CE1 PHE A 11 6.272 -10.563 8.649 1.00 20.42 C ATOM 191 CE2 PHE A 11 5.039 -8.589 8.103 1.00 61.32 C ATOM 192 CZ PHE A 11 6.114 -9.193 8.725 1.00 31.31 C ATOM 0 H PHE A 11 4.530 -11.971 4.161 1.00 64.40 H new ATOM 0 HA PHE A 11 4.367 -13.408 6.748 1.00 30.21 H new ATOM 0 HB2 PHE A 11 2.850 -10.961 5.760 1.00 10.54 H new ATOM 0 HB3 PHE A 11 2.463 -11.839 7.227 1.00 10.54 H new ATOM 0 HD1 PHE A 11 5.485 -12.397 7.892 1.00 4.01 H new ATOM 0 HD2 PHE A 11 3.288 -8.880 6.918 1.00 24.23 H new ATOM 0 HE1 PHE A 11 7.111 -11.038 9.136 1.00 20.42 H new ATOM 0 HE2 PHE A 11 4.912 -7.518 8.162 1.00 61.32 H new ATOM 0 HZ PHE A 11 6.830 -8.595 9.270 1.00 31.31 H new ATOM 202 N GLY A 12 2.487 -13.453 4.071 1.00 44.21 N ATOM 203 CA GLY A 12 1.453 -14.210 3.390 1.00 43.21 C ATOM 204 C GLY A 12 1.918 -15.595 2.988 1.00 24.31 C ATOM 205 O GLY A 12 3.045 -15.768 2.522 1.00 34.44 O ATOM 0 H GLY A 12 2.950 -12.748 3.497 1.00 44.21 H new ATOM 0 HA2 GLY A 12 0.583 -14.297 4.040 1.00 43.21 H new ATOM 0 HA3 GLY A 12 1.134 -13.665 2.502 1.00 43.21 H new TER 209 GLY A 12