USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 118 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= -0.0672 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 0.916 -2.112 -3.254 1.00 13.52 N ATOM 18 CA ALA A 2 0.081 -2.938 -4.117 1.00 23.44 C ATOM 19 C ALA A 2 -1.319 -3.100 -3.535 1.00 21.43 C ATOM 20 O ALA A 2 -1.571 -4.008 -2.742 1.00 63.11 O ATOM 21 CB ALA A 2 0.727 -4.299 -4.329 1.00 24.53 C ATOM 0 HA ALA A 2 -0.011 -2.437 -5.081 1.00 23.44 H new ATOM 0 HB1 ALA A 2 0.093 -4.906 -4.975 1.00 24.53 H new ATOM 0 HB2 ALA A 2 1.703 -4.170 -4.796 1.00 24.53 H new ATOM 0 HB3 ALA A 2 0.848 -4.798 -3.368 1.00 24.53 H new ATOM 27 N ARG A 3 -2.226 -2.214 -3.933 1.00 31.45 N ATOM 28 CA ARG A 3 -3.601 -2.258 -3.448 1.00 64.55 C ATOM 29 C ARG A 3 -4.016 -3.690 -3.120 1.00 3.40 C ATOM 30 O ARG A 3 -4.455 -3.980 -2.008 1.00 42.20 O ATOM 31 CB ARG A 3 -4.550 -1.667 -4.492 1.00 35.41 C ATOM 32 CG ARG A 3 -5.437 -0.558 -3.950 1.00 22.15 C ATOM 33 CD ARG A 3 -5.589 0.574 -4.953 1.00 75.14 C ATOM 34 NE ARG A 3 -5.682 1.877 -4.299 1.00 74.55 N ATOM 35 CZ ARG A 3 -4.634 2.530 -3.811 1.00 12.01 C ATOM 36 NH1 ARG A 3 -3.420 2.005 -3.902 1.00 51.23 N ATOM 37 NH2 ARG A 3 -4.799 3.711 -3.230 1.00 14.43 N ATOM 0 H ARG A 3 -2.034 -1.457 -4.590 1.00 31.45 H new ATOM 0 HA ARG A 3 -3.658 -1.664 -2.536 1.00 64.55 H new ATOM 0 HB2 ARG A 3 -3.964 -1.278 -5.324 1.00 35.41 H new ATOM 0 HB3 ARG A 3 -5.180 -2.463 -4.890 1.00 35.41 H new ATOM 0 HG2 ARG A 3 -6.419 -0.963 -3.705 1.00 22.15 H new ATOM 0 HG3 ARG A 3 -5.012 -0.171 -3.024 1.00 22.15 H new ATOM 0 HD2 ARG A 3 -4.739 0.571 -5.635 1.00 75.14 H new ATOM 0 HD3 ARG A 3 -6.482 0.407 -5.556 1.00 75.14 H new ATOM 0 HE ARG A 3 -6.602 2.309 -4.213 1.00 74.55 H new ATOM 0 HH11 ARG A 3 -3.289 1.097 -4.348 1.00 51.23 H new ATOM 0 HH12 ARG A 3 -2.617 2.509 -3.526 1.00 51.23 H new ATOM 0 HH21 ARG A 3 -5.731 4.118 -3.158 1.00 14.43 H new ATOM 0 HH22 ARG A 3 -3.993 4.212 -2.855 1.00 14.43 H new ATOM 51 N GLY A 4 -3.874 -4.581 -4.097 1.00 4.34 N ATOM 52 CA GLY A 4 -4.239 -5.970 -3.892 1.00 23.31 C ATOM 53 C GLY A 4 -3.285 -6.689 -2.959 1.00 4.14 C ATOM 54 O GLY A 4 -2.335 -7.332 -3.406 1.00 1.20 O ATOM 0 H GLY A 4 -3.513 -4.365 -5.026 1.00 4.34 H new ATOM 0 HA2 GLY A 4 -5.248 -6.021 -3.484 1.00 23.31 H new ATOM 0 HA3 GLY A 4 -4.258 -6.483 -4.853 1.00 23.31 H new ATOM 58 N TRP A 5 -3.536 -6.579 -1.659 1.00 61.13 N ATOM 59 CA TRP A 5 -2.690 -7.223 -0.660 1.00 51.33 C ATOM 60 C TRP A 5 -3.479 -8.254 0.138 1.00 74.40 C ATOM 61 O TRP A 5 -3.405 -9.453 -0.132 1.00 61.35 O ATOM 62 CB TRP A 5 -2.094 -6.177 0.283 1.00 2.12 C ATOM 63 CG TRP A 5 -0.826 -5.566 -0.233 1.00 12.35 C ATOM 64 CD1 TRP A 5 -0.496 -4.241 -0.231 1.00 43.44 C ATOM 65 CD2 TRP A 5 0.278 -6.256 -0.826 1.00 64.34 C ATOM 66 NE1 TRP A 5 0.748 -4.066 -0.789 1.00 10.10 N ATOM 67 CE2 TRP A 5 1.244 -5.287 -1.161 1.00 63.11 C ATOM 68 CE3 TRP A 5 0.547 -7.599 -1.106 1.00 54.10 C ATOM 69 CZ2 TRP A 5 2.455 -5.620 -1.762 1.00 25.23 C ATOM 70 CZ3 TRP A 5 1.749 -7.928 -1.702 1.00 50.24 C ATOM 71 CH2 TRP A 5 2.692 -6.942 -2.024 1.00 74.33 C ATOM 0 H TRP A 5 -4.318 -6.050 -1.272 1.00 61.13 H new ATOM 0 HA TRP A 5 -1.881 -7.736 -1.180 1.00 51.33 H new ATOM 0 HB2 TRP A 5 -2.828 -5.388 0.449 1.00 2.12 H new ATOM 0 HB3 TRP A 5 -1.899 -6.640 1.250 1.00 2.12 H new ATOM 0 HD1 TRP A 5 -1.120 -3.448 0.152 1.00 43.44 H new ATOM 0 HE1 TRP A 5 1.224 -3.172 -0.907 1.00 10.10 H new ATOM 0 HE3 TRP A 5 -0.173 -8.366 -0.861 1.00 54.10 H new ATOM 0 HZ2 TRP A 5 3.182 -4.861 -2.013 1.00 25.23 H new ATOM 0 HZ3 TRP A 5 1.966 -8.963 -1.924 1.00 50.24 H new ATOM 0 HH2 TRP A 5 3.623 -7.231 -2.488 1.00 74.33 H new ATOM 82 N LYS A 6 -4.236 -7.782 1.123 1.00 41.33 N ATOM 83 CA LYS A 6 -5.041 -8.663 1.960 1.00 10.12 C ATOM 84 C LYS A 6 -5.485 -9.897 1.182 1.00 71.32 C ATOM 85 O LYS A 6 -5.298 -11.027 1.633 1.00 60.43 O ATOM 86 CB LYS A 6 -6.265 -7.915 2.493 1.00 33.44 C ATOM 87 CG LYS A 6 -6.987 -7.099 1.436 1.00 54.51 C ATOM 88 CD LYS A 6 -8.020 -6.172 2.056 1.00 71.22 C ATOM 89 CE LYS A 6 -9.437 -6.641 1.763 1.00 60.42 C ATOM 90 NZ LYS A 6 -10.006 -5.971 0.561 1.00 11.32 N ATOM 0 H LYS A 6 -4.309 -6.793 1.361 1.00 41.33 H new ATOM 0 HA LYS A 6 -4.426 -8.987 2.800 1.00 10.12 H new ATOM 0 HB2 LYS A 6 -6.962 -8.635 2.923 1.00 33.44 H new ATOM 0 HB3 LYS A 6 -5.952 -7.253 3.300 1.00 33.44 H new ATOM 0 HG2 LYS A 6 -6.263 -6.512 0.871 1.00 54.51 H new ATOM 0 HG3 LYS A 6 -7.476 -7.769 0.729 1.00 54.51 H new ATOM 0 HD2 LYS A 6 -7.867 -6.124 3.134 1.00 71.22 H new ATOM 0 HD3 LYS A 6 -7.883 -5.162 1.670 1.00 71.22 H new ATOM 0 HE2 LYS A 6 -9.438 -7.720 1.612 1.00 60.42 H new ATOM 0 HE3 LYS A 6 -10.072 -6.439 2.626 1.00 60.42 H new ATOM 0 HZ1 LYS A 6 -10.972 -6.318 0.395 1.00 11.32 H new ATOM 0 HZ2 LYS A 6 -10.029 -4.943 0.715 1.00 11.32 H new ATOM 0 HZ3 LYS A 6 -9.415 -6.184 -0.268 1.00 11.32 H new ATOM 104 N ARG A 7 -6.073 -9.673 0.011 1.00 65.21 N ATOM 105 CA ARG A 7 -6.543 -10.768 -0.830 1.00 4.42 C ATOM 106 C ARG A 7 -5.394 -11.364 -1.638 1.00 72.13 C ATOM 107 O ARG A 7 -4.903 -12.451 -1.331 1.00 41.54 O ATOM 108 CB ARG A 7 -7.644 -10.278 -1.772 1.00 63.23 C ATOM 109 CG ARG A 7 -8.938 -9.919 -1.062 1.00 35.12 C ATOM 110 CD ARG A 7 -10.022 -9.513 -2.049 1.00 24.20 C ATOM 111 NE ARG A 7 -11.300 -10.155 -1.754 1.00 64.40 N ATOM 112 CZ ARG A 7 -11.543 -11.443 -1.973 1.00 51.33 C ATOM 113 NH1 ARG A 7 -10.600 -12.221 -2.487 1.00 35.15 N ATOM 114 NH2 ARG A 7 -12.732 -11.954 -1.679 1.00 4.04 N ATOM 0 H ARG A 7 -6.235 -8.744 -0.377 1.00 65.21 H new ATOM 0 HA ARG A 7 -6.949 -11.544 -0.181 1.00 4.42 H new ATOM 0 HB2 ARG A 7 -7.283 -9.405 -2.315 1.00 63.23 H new ATOM 0 HB3 ARG A 7 -7.848 -11.052 -2.512 1.00 63.23 H new ATOM 0 HG2 ARG A 7 -9.280 -10.771 -0.474 1.00 35.12 H new ATOM 0 HG3 ARG A 7 -8.756 -9.102 -0.363 1.00 35.12 H new ATOM 0 HD2 ARG A 7 -10.146 -8.430 -2.026 1.00 24.20 H new ATOM 0 HD3 ARG A 7 -9.709 -9.776 -3.059 1.00 24.20 H new ATOM 0 HE ARG A 7 -12.047 -9.584 -1.358 1.00 64.40 H new ATOM 0 HH11 ARG A 7 -9.686 -11.831 -2.715 1.00 35.15 H new ATOM 0 HH12 ARG A 7 -10.789 -13.209 -2.654 1.00 35.15 H new ATOM 0 HH21 ARG A 7 -13.460 -11.358 -1.285 1.00 4.04 H new ATOM 0 HH22 ARG A 7 -12.918 -12.943 -1.847 1.00 4.04 H new ATOM 128 N LYS A 8 -4.971 -10.646 -2.673 1.00 61.43 N ATOM 129 CA LYS A 8 -3.880 -11.103 -3.526 1.00 51.25 C ATOM 130 C LYS A 8 -2.531 -10.887 -2.848 1.00 14.43 C ATOM 131 O LYS A 8 -2.166 -9.758 -2.517 1.00 14.24 O ATOM 132 CB LYS A 8 -3.912 -10.366 -4.868 1.00 21.44 C ATOM 133 CG LYS A 8 -4.387 -11.229 -6.024 1.00 62.01 C ATOM 134 CD LYS A 8 -5.902 -11.218 -6.143 1.00 24.14 C ATOM 135 CE LYS A 8 -6.476 -12.625 -6.079 1.00 62.11 C ATOM 136 NZ LYS A 8 -6.185 -13.399 -7.318 1.00 20.35 N ATOM 0 H LYS A 8 -5.367 -9.745 -2.941 1.00 61.43 H new ATOM 0 HA LYS A 8 -4.012 -12.171 -3.701 1.00 51.25 H new ATOM 0 HB2 LYS A 8 -4.566 -9.498 -4.781 1.00 21.44 H new ATOM 0 HB3 LYS A 8 -2.913 -9.992 -5.091 1.00 21.44 H new ATOM 0 HG2 LYS A 8 -3.946 -10.869 -6.953 1.00 62.01 H new ATOM 0 HG3 LYS A 8 -4.040 -12.252 -5.882 1.00 62.01 H new ATOM 0 HD2 LYS A 8 -6.327 -10.614 -5.341 1.00 24.14 H new ATOM 0 HD3 LYS A 8 -6.191 -10.748 -7.083 1.00 24.14 H new ATOM 0 HE2 LYS A 8 -6.060 -13.148 -5.218 1.00 62.11 H new ATOM 0 HE3 LYS A 8 -7.554 -12.571 -5.929 1.00 62.11 H new ATOM 0 HZ1 LYS A 8 -6.593 -14.352 -7.236 1.00 20.35 H new ATOM 0 HZ2 LYS A 8 -6.603 -12.913 -8.137 1.00 20.35 H new ATOM 0 HZ3 LYS A 8 -5.156 -13.473 -7.448 1.00 20.35 H new ATOM 150 N CYS A 9 -1.795 -11.974 -2.645 1.00 15.32 N ATOM 151 CA CYS A 9 -0.486 -11.902 -2.006 1.00 32.31 C ATOM 152 C CYS A 9 0.608 -12.380 -2.954 1.00 64.44 C ATOM 153 O CYS A 9 1.173 -13.463 -2.795 1.00 53.02 O ATOM 154 CB CYS A 9 -0.473 -12.742 -0.728 1.00 21.12 C ATOM 155 SG CYS A 9 -1.111 -14.420 -0.940 1.00 73.35 S ATOM 0 H CYS A 9 -2.082 -12.915 -2.913 1.00 15.32 H new ATOM 0 HA CYS A 9 -0.290 -10.861 -1.750 1.00 32.31 H new ATOM 0 HB2 CYS A 9 0.549 -12.798 -0.354 1.00 21.12 H new ATOM 0 HB3 CYS A 9 -1.064 -12.234 0.034 1.00 21.12 H new ATOM 0 HG CYS A 9 -1.057 -15.051 0.195 1.00 73.35 H new ATOM 161 N PRO A 10 0.916 -11.556 -3.967 1.00 32.11 N ATOM 162 CA PRO A 10 1.944 -11.874 -4.962 1.00 61.01 C ATOM 163 C PRO A 10 3.351 -11.836 -4.375 1.00 12.03 C ATOM 164 O PRO A 10 4.148 -12.750 -4.587 1.00 63.32 O ATOM 165 CB PRO A 10 1.773 -10.774 -6.012 1.00 43.35 C ATOM 166 CG PRO A 10 1.162 -9.635 -5.272 1.00 52.21 C ATOM 167 CD PRO A 10 0.284 -10.250 -4.218 1.00 33.02 C ATOM 0 HA PRO A 10 1.829 -12.883 -5.359 1.00 61.01 H new ATOM 0 HB2 PRO A 10 2.731 -10.493 -6.450 1.00 43.35 H new ATOM 0 HB3 PRO A 10 1.132 -11.104 -6.830 1.00 43.35 H new ATOM 0 HG2 PRO A 10 1.929 -9.005 -4.822 1.00 52.21 H new ATOM 0 HG3 PRO A 10 0.582 -9.001 -5.942 1.00 52.21 H new ATOM 0 HD2 PRO A 10 0.251 -9.639 -3.316 1.00 33.02 H new ATOM 0 HD3 PRO A 10 -0.743 -10.361 -4.565 1.00 33.02 H new ATOM 175 N LEU A 11 3.649 -10.774 -3.635 1.00 44.31 N ATOM 176 CA LEU A 11 4.961 -10.617 -3.016 1.00 11.22 C ATOM 177 C LEU A 11 4.854 -10.665 -1.495 1.00 23.10 C ATOM 178 O LEU A 11 5.158 -11.683 -0.873 1.00 30.31 O ATOM 179 CB LEU A 11 5.598 -9.296 -3.452 1.00 70.20 C ATOM 180 CG LEU A 11 4.773 -8.438 -4.412 1.00 2.12 C ATOM 181 CD1 LEU A 11 5.307 -7.014 -4.448 1.00 31.25 C ATOM 182 CD2 LEU A 11 4.776 -9.046 -5.807 1.00 14.51 C ATOM 0 H LEU A 11 3.001 -10.009 -3.449 1.00 44.31 H new ATOM 0 HA LEU A 11 5.592 -11.443 -3.344 1.00 11.22 H new ATOM 0 HB2 LEU A 11 5.810 -8.706 -2.560 1.00 70.20 H new ATOM 0 HB3 LEU A 11 6.556 -9.516 -3.924 1.00 70.20 H new ATOM 0 HG LEU A 11 3.745 -8.410 -4.052 1.00 2.12 H new ATOM 0 HD11 LEU A 11 4.708 -6.418 -5.136 1.00 31.25 H new ATOM 0 HD12 LEU A 11 5.253 -6.580 -3.450 1.00 31.25 H new ATOM 0 HD13 LEU A 11 6.344 -7.023 -4.784 1.00 31.25 H new ATOM 0 HD21 LEU A 11 4.184 -8.422 -6.477 1.00 14.51 H new ATOM 0 HD22 LEU A 11 5.800 -9.105 -6.176 1.00 14.51 H new ATOM 0 HD23 LEU A 11 4.346 -10.047 -5.769 1.00 14.51 H new ATOM 194 N PHE A 12 4.419 -9.558 -0.902 1.00 71.40 N ATOM 195 CA PHE A 12 4.271 -9.475 0.546 1.00 13.33 C ATOM 196 C PHE A 12 2.835 -9.126 0.927 1.00 52.33 C ATOM 197 O PHE A 12 2.489 -7.955 1.082 1.00 61.24 O ATOM 198 CB PHE A 12 5.230 -8.430 1.119 1.00 44.31 C ATOM 199 CG PHE A 12 5.851 -7.549 0.073 1.00 43.13 C ATOM 200 CD1 PHE A 12 5.212 -6.394 -0.349 1.00 33.35 C ATOM 201 CD2 PHE A 12 7.075 -7.876 -0.490 1.00 75.01 C ATOM 202 CE1 PHE A 12 5.780 -5.581 -1.311 1.00 25.41 C ATOM 203 CE2 PHE A 12 7.648 -7.067 -1.452 1.00 43.24 C ATOM 204 CZ PHE A 12 7.000 -5.919 -1.864 1.00 40.22 C ATOM 0 H PHE A 12 4.163 -8.707 -1.402 1.00 71.40 H new ATOM 0 HA PHE A 12 4.514 -10.451 0.967 1.00 13.33 H new ATOM 0 HB2 PHE A 12 4.692 -7.808 1.834 1.00 44.31 H new ATOM 0 HB3 PHE A 12 6.021 -8.938 1.671 1.00 44.31 H new ATOM 0 HD1 PHE A 12 4.258 -6.126 0.080 1.00 33.35 H new ATOM 0 HD2 PHE A 12 7.586 -8.773 -0.173 1.00 75.01 H new ATOM 0 HE1 PHE A 12 5.271 -4.683 -1.630 1.00 25.41 H new ATOM 0 HE2 PHE A 12 8.603 -7.332 -1.882 1.00 43.24 H new ATOM 0 HZ PHE A 12 7.446 -5.287 -2.617 1.00 40.22 H new ATOM 214 N GLY A 13 2.002 -10.152 1.075 1.00 10.42 N ATOM 215 CA GLY A 13 0.613 -9.934 1.435 1.00 2.53 C ATOM 216 C GLY A 13 0.413 -9.822 2.934 1.00 44.33 C ATOM 217 O GLY A 13 -0.682 -9.510 3.400 1.00 14.24 O ATOM 0 H GLY A 13 2.264 -11.130 0.952 1.00 10.42 H new ATOM 0 HA2 GLY A 13 0.255 -9.023 0.955 1.00 2.53 H new ATOM 0 HA3 GLY A 13 0.008 -10.756 1.051 1.00 2.53 H new ATOM 221 N LYS A 14 1.474 -10.078 3.691 1.00 25.42 N ATOM 222 CA LYS A 14 1.412 -10.006 5.146 1.00 1.21 C ATOM 223 C LYS A 14 1.545 -8.564 5.625 1.00 4.21 C ATOM 224 O LYS A 14 0.767 -8.102 6.458 1.00 11.31 O ATOM 225 CB LYS A 14 2.515 -10.865 5.768 1.00 44.11 C ATOM 226 CG LYS A 14 2.498 -12.310 5.300 1.00 53.20 C ATOM 227 CD LYS A 14 3.901 -12.888 5.223 1.00 34.55 C ATOM 228 CE LYS A 14 3.957 -14.093 4.296 1.00 31.05 C ATOM 229 NZ LYS A 14 3.697 -15.366 5.024 1.00 13.24 N ATOM 0 H LYS A 14 2.388 -10.338 3.321 1.00 25.42 H new ATOM 0 HA LYS A 14 0.441 -10.388 5.462 1.00 1.21 H new ATOM 0 HB2 LYS A 14 3.484 -10.426 5.529 1.00 44.11 H new ATOM 0 HB3 LYS A 14 2.413 -10.842 6.853 1.00 44.11 H new ATOM 0 HG2 LYS A 14 1.894 -12.908 5.983 1.00 53.20 H new ATOM 0 HG3 LYS A 14 2.024 -12.370 4.320 1.00 53.20 H new ATOM 0 HD2 LYS A 14 4.592 -12.123 4.869 1.00 34.55 H new ATOM 0 HD3 LYS A 14 4.231 -13.179 6.220 1.00 34.55 H new ATOM 0 HE2 LYS A 14 3.222 -13.973 3.500 1.00 31.05 H new ATOM 0 HE3 LYS A 14 4.937 -14.140 3.821 1.00 31.05 H new ATOM 0 HZ1 LYS A 14 3.744 -16.163 4.357 1.00 13.24 H new ATOM 0 HZ2 LYS A 14 4.413 -15.493 5.767 1.00 13.24 H new ATOM 0 HZ3 LYS A 14 2.752 -15.332 5.456 1.00 13.24 H new