USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 104 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 VAL N :NH3+ 171:sc= -1.98 (180deg=-2.38) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.306 0.180 0.038 1.00 62.55 N ATOM 2 CA VAL A 1 1.994 0.239 -1.247 1.00 12.43 C ATOM 3 C VAL A 1 2.966 -0.924 -1.404 1.00 63.11 C ATOM 4 O VAL A 1 2.921 -1.655 -2.393 1.00 73.10 O ATOM 5 CB VAL A 1 2.764 1.563 -1.410 1.00 12.30 C ATOM 6 CG1 VAL A 1 3.551 1.566 -2.711 1.00 50.55 C ATOM 7 CG2 VAL A 1 1.808 2.745 -1.352 1.00 41.55 C ATOM 0 H1 VAL A 1 0.768 1.058 0.184 1.00 62.55 H new ATOM 0 H2 VAL A 1 0.655 -0.631 0.046 1.00 62.55 H new ATOM 0 H3 VAL A 1 2.004 0.071 0.801 1.00 62.55 H new ATOM 0 HA VAL A 1 1.228 0.175 -2.020 1.00 12.43 H new ATOM 0 HB VAL A 1 3.471 1.656 -0.586 1.00 12.30 H new ATOM 0 HG11 VAL A 1 4.089 2.509 -2.809 1.00 50.55 H new ATOM 0 HG12 VAL A 1 4.263 0.741 -2.707 1.00 50.55 H new ATOM 0 HG13 VAL A 1 2.866 1.450 -3.551 1.00 50.55 H new ATOM 0 HG21 VAL A 1 2.369 3.672 -1.469 1.00 41.55 H new ATOM 0 HG22 VAL A 1 1.075 2.660 -2.155 1.00 41.55 H new ATOM 0 HG23 VAL A 1 1.294 2.750 -0.391 1.00 41.55 H new ATOM 17 N ALA A 2 3.846 -1.090 -0.422 1.00 33.14 N ATOM 18 CA ALA A 2 4.828 -2.167 -0.450 1.00 1.45 C ATOM 19 C ALA A 2 4.675 -3.081 0.761 1.00 3.24 C ATOM 20 O ALA A 2 4.496 -4.290 0.619 1.00 72.41 O ATOM 21 CB ALA A 2 6.237 -1.594 -0.507 1.00 33.23 C ATOM 0 H ALA A 2 3.899 -0.492 0.403 1.00 33.14 H new ATOM 0 HA ALA A 2 4.653 -2.763 -1.346 1.00 1.45 H new ATOM 0 HB1 ALA A 2 6.961 -2.409 -0.527 1.00 33.23 H new ATOM 0 HB2 ALA A 2 6.347 -0.988 -1.406 1.00 33.23 H new ATOM 0 HB3 ALA A 2 6.413 -0.974 0.372 1.00 33.23 H new ATOM 27 N ARG A 3 4.748 -2.495 1.952 1.00 23.21 N ATOM 28 CA ARG A 3 4.620 -3.258 3.188 1.00 70.01 C ATOM 29 C ARG A 3 3.443 -2.754 4.018 1.00 5.44 C ATOM 30 O ARG A 3 2.400 -3.401 4.093 1.00 61.21 O ATOM 31 CB ARG A 3 5.910 -3.168 4.004 1.00 4.44 C ATOM 32 CG ARG A 3 7.000 -4.114 3.528 1.00 30.43 C ATOM 33 CD ARG A 3 8.363 -3.440 3.527 1.00 52.32 C ATOM 34 NE ARG A 3 9.431 -4.362 3.902 1.00 32.35 N ATOM 35 CZ ARG A 3 9.591 -4.840 5.132 1.00 73.15 C ATOM 36 NH1 ARG A 3 8.756 -4.485 6.098 1.00 10.44 N ATOM 37 NH2 ARG A 3 10.587 -5.676 5.395 1.00 10.24 N ATOM 0 H ARG A 3 4.895 -1.495 2.087 1.00 23.21 H new ATOM 0 HA ARG A 3 4.437 -4.300 2.925 1.00 70.01 H new ATOM 0 HB2 ARG A 3 6.285 -2.145 3.963 1.00 4.44 H new ATOM 0 HB3 ARG A 3 5.685 -3.383 5.049 1.00 4.44 H new ATOM 0 HG2 ARG A 3 7.028 -4.992 4.173 1.00 30.43 H new ATOM 0 HG3 ARG A 3 6.766 -4.464 2.523 1.00 30.43 H new ATOM 0 HD2 ARG A 3 8.566 -3.035 2.536 1.00 52.32 H new ATOM 0 HD3 ARG A 3 8.351 -2.598 4.219 1.00 52.32 H new ATOM 0 HE ARG A 3 10.090 -4.655 3.181 1.00 32.35 H new ATOM 0 HH11 ARG A 3 7.988 -3.844 5.898 1.00 10.44 H new ATOM 0 HH12 ARG A 3 8.881 -4.853 7.041 1.00 10.44 H new ATOM 0 HH21 ARG A 3 11.230 -5.952 4.653 1.00 10.24 H new ATOM 0 HH22 ARG A 3 10.709 -6.043 6.339 1.00 10.24 H new ATOM 51 N GLY A 4 3.620 -1.593 4.642 1.00 3.32 N ATOM 52 CA GLY A 4 2.566 -1.022 5.460 1.00 50.44 C ATOM 53 C GLY A 4 2.086 0.317 4.934 1.00 31.15 C ATOM 54 O GLY A 4 1.221 0.953 5.536 1.00 33.13 O ATOM 0 H GLY A 4 4.475 -1.038 4.595 1.00 3.32 H new ATOM 0 HA2 GLY A 4 1.726 -1.715 5.501 1.00 50.44 H new ATOM 0 HA3 GLY A 4 2.928 -0.899 6.481 1.00 50.44 H new ATOM 58 N TRP A 5 2.649 0.746 3.811 1.00 22.00 N ATOM 59 CA TRP A 5 2.274 2.019 3.206 1.00 3.21 C ATOM 60 C TRP A 5 0.762 2.116 3.033 1.00 25.54 C ATOM 61 O TRP A 5 0.215 1.682 2.020 1.00 1.15 O ATOM 62 CB TRP A 5 2.966 2.188 1.853 1.00 64.44 C ATOM 63 CG TRP A 5 3.675 3.500 1.707 1.00 12.40 C ATOM 64 CD1 TRP A 5 4.814 3.742 0.994 1.00 51.34 C ATOM 65 CD2 TRP A 5 3.292 4.750 2.291 1.00 55.33 C ATOM 66 NE1 TRP A 5 5.162 5.067 1.099 1.00 50.42 N ATOM 67 CE2 TRP A 5 4.244 5.707 1.888 1.00 14.43 C ATOM 68 CE3 TRP A 5 2.236 5.155 3.112 1.00 31.32 C ATOM 69 CZ2 TRP A 5 4.170 7.041 2.282 1.00 61.04 C ATOM 70 CZ3 TRP A 5 2.165 6.479 3.502 1.00 74.41 C ATOM 71 CH2 TRP A 5 3.126 7.409 3.086 1.00 1.10 C ATOM 0 H TRP A 5 3.367 0.232 3.301 1.00 22.00 H new ATOM 0 HA TRP A 5 2.596 2.818 3.873 1.00 3.21 H new ATOM 0 HB2 TRP A 5 3.683 1.379 1.717 1.00 64.44 H new ATOM 0 HB3 TRP A 5 2.224 2.094 1.060 1.00 64.44 H new ATOM 0 HD1 TRP A 5 5.361 3.001 0.430 1.00 51.34 H new ATOM 0 HE1 TRP A 5 5.973 5.503 0.660 1.00 50.42 H new ATOM 0 HE3 TRP A 5 1.489 4.446 3.436 1.00 31.32 H new ATOM 0 HZ2 TRP A 5 4.911 7.760 1.964 1.00 61.04 H new ATOM 0 HZ3 TRP A 5 1.355 6.802 4.139 1.00 74.41 H new ATOM 0 HH2 TRP A 5 3.041 8.437 3.406 1.00 1.10 H new ATOM 82 N GLY A 6 0.092 2.687 4.030 1.00 42.05 N ATOM 83 CA GLY A 6 -1.351 2.830 3.967 1.00 24.41 C ATOM 84 C GLY A 6 -1.777 4.185 3.439 1.00 60.25 C ATOM 85 O GLY A 6 -2.122 4.320 2.265 1.00 71.04 O ATOM 0 H GLY A 6 0.522 3.053 4.879 1.00 42.05 H new ATOM 0 HA2 GLY A 6 -1.763 2.049 3.328 1.00 24.41 H new ATOM 0 HA3 GLY A 6 -1.771 2.683 4.962 1.00 24.41 H new ATOM 89 N ARG A 7 -1.755 5.191 4.307 1.00 61.41 N ATOM 90 CA ARG A 7 -2.145 6.541 3.922 1.00 51.45 C ATOM 91 C ARG A 7 -0.961 7.498 4.020 1.00 3.42 C ATOM 92 O ARG A 7 -0.337 7.838 3.014 1.00 22.54 O ATOM 93 CB ARG A 7 -3.290 7.037 4.807 1.00 21.21 C ATOM 94 CG ARG A 7 -4.669 6.694 4.268 1.00 51.41 C ATOM 95 CD ARG A 7 -5.626 7.868 4.401 1.00 15.31 C ATOM 96 NE ARG A 7 -7.021 7.454 4.273 1.00 12.31 N ATOM 97 CZ ARG A 7 -7.713 6.889 5.256 1.00 13.41 C ATOM 98 NH1 ARG A 7 -7.143 6.673 6.433 1.00 31.33 N ATOM 99 NH2 ARG A 7 -8.979 6.540 5.063 1.00 42.43 N ATOM 0 H ARG A 7 -1.471 5.096 5.282 1.00 61.41 H new ATOM 0 HA ARG A 7 -2.482 6.512 2.886 1.00 51.45 H new ATOM 0 HB2 ARG A 7 -3.181 6.607 5.803 1.00 21.21 H new ATOM 0 HB3 ARG A 7 -3.211 8.119 4.917 1.00 21.21 H new ATOM 0 HG2 ARG A 7 -4.590 6.405 3.220 1.00 51.41 H new ATOM 0 HG3 ARG A 7 -5.068 5.835 4.807 1.00 51.41 H new ATOM 0 HD2 ARG A 7 -5.478 8.349 5.368 1.00 15.31 H new ATOM 0 HD3 ARG A 7 -5.397 8.611 3.637 1.00 15.31 H new ATOM 0 HE ARG A 7 -7.489 7.607 3.380 1.00 12.31 H new ATOM 0 HH11 ARG A 7 -6.171 6.941 6.586 1.00 31.33 H new ATOM 0 HH12 ARG A 7 -7.677 6.239 7.186 1.00 31.33 H new ATOM 0 HH21 ARG A 7 -9.422 6.706 4.159 1.00 42.43 H new ATOM 0 HH22 ARG A 7 -9.509 6.106 5.819 1.00 42.43 H new ATOM 113 N LYS A 8 -0.656 7.931 5.239 1.00 14.20 N ATOM 114 CA LYS A 8 0.453 8.848 5.471 1.00 40.51 C ATOM 115 C LYS A 8 1.395 8.304 6.540 1.00 13.03 C ATOM 116 O LYS A 8 2.002 9.067 7.293 1.00 72.02 O ATOM 117 CB LYS A 8 -0.074 10.222 5.892 1.00 43.33 C ATOM 118 CG LYS A 8 -0.811 10.211 7.220 1.00 64.42 C ATOM 119 CD LYS A 8 -2.255 9.770 7.052 1.00 11.11 C ATOM 120 CE LYS A 8 -3.164 10.438 8.073 1.00 25.31 C ATOM 121 NZ LYS A 8 -3.597 11.791 7.628 1.00 14.04 N ATOM 0 H LYS A 8 -1.162 7.661 6.082 1.00 14.20 H new ATOM 0 HA LYS A 8 1.009 8.949 4.539 1.00 40.51 H new ATOM 0 HB2 LYS A 8 0.762 10.918 5.956 1.00 43.33 H new ATOM 0 HB3 LYS A 8 -0.743 10.598 5.118 1.00 43.33 H new ATOM 0 HG2 LYS A 8 -0.303 9.541 7.914 1.00 64.42 H new ATOM 0 HG3 LYS A 8 -0.783 11.207 7.661 1.00 64.42 H new ATOM 0 HD2 LYS A 8 -2.596 10.013 6.046 1.00 11.11 H new ATOM 0 HD3 LYS A 8 -2.321 8.687 7.158 1.00 11.11 H new ATOM 0 HE2 LYS A 8 -4.041 9.813 8.242 1.00 25.31 H new ATOM 0 HE3 LYS A 8 -2.642 10.519 9.026 1.00 25.31 H new ATOM 0 HZ1 LYS A 8 -4.215 12.213 8.351 1.00 14.04 H new ATOM 0 HZ2 LYS A 8 -2.762 12.395 7.491 1.00 14.04 H new ATOM 0 HZ3 LYS A 8 -4.118 11.711 6.731 1.00 14.04 H new ATOM 135 N CYS A 9 1.513 6.982 6.601 1.00 54.42 N ATOM 136 CA CYS A 9 2.382 6.336 7.578 1.00 15.10 C ATOM 137 C CYS A 9 3.435 5.478 6.885 1.00 32.43 C ATOM 138 O CYS A 9 3.349 4.250 6.856 1.00 71.25 O ATOM 139 CB CYS A 9 1.556 5.477 8.536 1.00 14.05 C ATOM 140 SG CYS A 9 0.930 6.372 9.977 1.00 12.24 S ATOM 0 H CYS A 9 1.018 6.337 5.985 1.00 54.42 H new ATOM 0 HA CYS A 9 2.891 7.114 8.147 1.00 15.10 H new ATOM 0 HB2 CYS A 9 0.713 5.052 7.991 1.00 14.05 H new ATOM 0 HB3 CYS A 9 2.168 4.642 8.878 1.00 14.05 H new ATOM 0 HG CYS A 9 0.242 5.562 10.726 1.00 12.24 H new ATOM 146 N PRO A 10 4.453 6.137 6.313 1.00 52.04 N ATOM 147 CA PRO A 10 5.542 5.454 5.608 1.00 30.02 C ATOM 148 C PRO A 10 6.449 4.678 6.557 1.00 4.40 C ATOM 149 O PRO A 10 6.882 5.201 7.585 1.00 41.20 O ATOM 150 CB PRO A 10 6.313 6.601 4.949 1.00 35.14 C ATOM 151 CG PRO A 10 6.021 7.790 5.798 1.00 13.01 C ATOM 152 CD PRO A 10 4.619 7.600 6.309 1.00 4.12 C ATOM 0 HA PRO A 10 5.169 4.713 4.902 1.00 30.02 H new ATOM 0 HB2 PRO A 10 7.382 6.392 4.915 1.00 35.14 H new ATOM 0 HB3 PRO A 10 5.986 6.759 3.921 1.00 35.14 H new ATOM 0 HG2 PRO A 10 6.730 7.864 6.622 1.00 13.01 H new ATOM 0 HG3 PRO A 10 6.105 8.711 5.221 1.00 13.01 H new ATOM 0 HD2 PRO A 10 4.494 8.021 7.307 1.00 4.12 H new ATOM 0 HD3 PRO A 10 3.887 8.086 5.664 1.00 4.12 H new ATOM 160 N LEU A 11 6.735 3.429 6.206 1.00 14.32 N ATOM 161 CA LEU A 11 7.592 2.581 7.027 1.00 60.11 C ATOM 162 C LEU A 11 8.817 2.123 6.242 1.00 72.34 C ATOM 163 O LEU A 11 9.382 1.063 6.515 1.00 52.52 O ATOM 164 CB LEU A 11 6.810 1.366 7.529 1.00 22.12 C ATOM 165 CG LEU A 11 5.899 0.685 6.507 1.00 31.14 C ATOM 166 CD1 LEU A 11 5.658 -0.767 6.891 1.00 10.11 C ATOM 167 CD2 LEU A 11 4.579 1.433 6.388 1.00 62.13 C ATOM 0 H LEU A 11 6.386 2.981 5.359 1.00 14.32 H new ATOM 0 HA LEU A 11 7.929 3.167 7.882 1.00 60.11 H new ATOM 0 HB2 LEU A 11 7.522 0.629 7.899 1.00 22.12 H new ATOM 0 HB3 LEU A 11 6.201 1.676 8.378 1.00 22.12 H new ATOM 0 HG LEU A 11 6.394 0.705 5.536 1.00 31.14 H new ATOM 0 HD11 LEU A 11 5.008 -1.236 6.152 1.00 10.11 H new ATOM 0 HD12 LEU A 11 6.610 -1.297 6.925 1.00 10.11 H new ATOM 0 HD13 LEU A 11 5.184 -0.810 7.871 1.00 10.11 H new ATOM 0 HD21 LEU A 11 3.943 0.935 5.656 1.00 62.13 H new ATOM 0 HD22 LEU A 11 4.078 1.444 7.356 1.00 62.13 H new ATOM 0 HD23 LEU A 11 4.769 2.457 6.066 1.00 62.13 H new ATOM 179 N PHE A 12 9.223 2.929 5.266 1.00 24.53 N ATOM 180 CA PHE A 12 10.382 2.607 4.442 1.00 63.42 C ATOM 181 C PHE A 12 11.414 3.730 4.491 1.00 31.14 C ATOM 182 O PHE A 12 12.198 3.909 3.561 1.00 61.14 O ATOM 183 CB PHE A 12 9.952 2.357 2.995 1.00 41.52 C ATOM 184 CG PHE A 12 8.572 1.777 2.871 1.00 24.11 C ATOM 185 CD1 PHE A 12 7.457 2.529 3.204 1.00 44.24 C ATOM 186 CD2 PHE A 12 8.390 0.478 2.423 1.00 45.51 C ATOM 187 CE1 PHE A 12 6.186 1.998 3.091 1.00 43.14 C ATOM 188 CE2 PHE A 12 7.122 -0.058 2.307 1.00 11.25 C ATOM 189 CZ PHE A 12 6.019 0.702 2.643 1.00 54.41 C ATOM 0 H PHE A 12 8.767 3.809 5.027 1.00 24.53 H new ATOM 0 HA PHE A 12 10.838 1.701 4.840 1.00 63.42 H new ATOM 0 HB2 PHE A 12 9.993 3.297 2.445 1.00 41.52 H new ATOM 0 HB3 PHE A 12 10.665 1.681 2.524 1.00 41.52 H new ATOM 0 HD1 PHE A 12 7.583 3.542 3.556 1.00 44.24 H new ATOM 0 HD2 PHE A 12 9.249 -0.122 2.162 1.00 45.51 H new ATOM 0 HE1 PHE A 12 5.325 2.595 3.352 1.00 43.14 H new ATOM 0 HE2 PHE A 12 6.993 -1.071 1.954 1.00 11.25 H new ATOM 0 HZ PHE A 12 5.027 0.284 2.556 1.00 54.41 H new ATOM 199 N GLY A 13 11.406 4.485 5.586 1.00 52.23 N ATOM 200 CA GLY A 13 12.344 5.582 5.737 1.00 52.10 C ATOM 201 C GLY A 13 13.701 5.121 6.230 1.00 70.42 C ATOM 202 O GLY A 13 14.734 5.533 5.701 1.00 35.34 O ATOM 0 H GLY A 13 10.767 4.356 6.371 1.00 52.23 H new ATOM 0 HA2 GLY A 13 12.462 6.089 4.780 1.00 52.10 H new ATOM 0 HA3 GLY A 13 11.935 6.312 6.436 1.00 52.10 H new TER 206 GLY A 13