USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=2 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 53:sc= -0.107 USER MOD Single : A 14 LYS NZ :NH3+ 149:sc= -0.282 (180deg=-1.04) USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 0.803 -1.776 -1.956 1.00 74.44 N ATOM 18 CA ALA A 2 -0.001 -2.407 -2.996 1.00 53.53 C ATOM 19 C ALA A 2 -1.487 -2.332 -2.662 1.00 73.21 C ATOM 20 O ALA A 2 -1.925 -2.826 -1.623 1.00 21.31 O ATOM 21 CB ALA A 2 0.426 -3.854 -3.190 1.00 4.23 C ATOM 0 HA ALA A 2 0.164 -1.864 -3.927 1.00 53.53 H new ATOM 0 HB1 ALA A 2 -0.183 -4.312 -3.969 1.00 4.23 H new ATOM 0 HB2 ALA A 2 1.475 -3.888 -3.483 1.00 4.23 H new ATOM 0 HB3 ALA A 2 0.292 -4.401 -2.257 1.00 4.23 H new ATOM 27 N ARG A 3 -2.258 -1.711 -3.549 1.00 72.30 N ATOM 28 CA ARG A 3 -3.695 -1.571 -3.347 1.00 11.24 C ATOM 29 C ARG A 3 -4.332 -2.918 -3.020 1.00 34.21 C ATOM 30 O ARG A 3 -5.340 -2.986 -2.317 1.00 51.24 O ATOM 31 CB ARG A 3 -4.351 -0.973 -4.593 1.00 11.15 C ATOM 32 CG ARG A 3 -4.617 -1.991 -5.689 1.00 32.40 C ATOM 33 CD ARG A 3 -4.749 -1.324 -7.049 1.00 34.10 C ATOM 34 NE ARG A 3 -5.245 -2.248 -8.066 1.00 43.30 N ATOM 35 CZ ARG A 3 -5.104 -2.048 -9.372 1.00 2.43 C ATOM 36 NH1 ARG A 3 -4.485 -0.963 -9.816 1.00 52.44 N ATOM 37 NH2 ARG A 3 -5.582 -2.934 -10.235 1.00 63.44 N ATOM 0 H ARG A 3 -1.911 -1.297 -4.414 1.00 72.30 H new ATOM 0 HA ARG A 3 -3.854 -0.899 -2.503 1.00 11.24 H new ATOM 0 HB2 ARG A 3 -5.293 -0.504 -4.308 1.00 11.15 H new ATOM 0 HB3 ARG A 3 -3.710 -0.185 -4.988 1.00 11.15 H new ATOM 0 HG2 ARG A 3 -3.805 -2.718 -5.716 1.00 32.40 H new ATOM 0 HG3 ARG A 3 -5.530 -2.541 -5.462 1.00 32.40 H new ATOM 0 HD2 ARG A 3 -5.426 -0.473 -6.971 1.00 34.10 H new ATOM 0 HD3 ARG A 3 -3.779 -0.933 -7.357 1.00 34.10 H new ATOM 0 HE ARG A 3 -5.726 -3.093 -7.757 1.00 43.30 H new ATOM 0 HH11 ARG A 3 -4.116 -0.280 -9.155 1.00 52.44 H new ATOM 0 HH12 ARG A 3 -4.378 -0.811 -10.819 1.00 52.44 H new ATOM 0 HH21 ARG A 3 -6.058 -3.770 -9.896 1.00 63.44 H new ATOM 0 HH22 ARG A 3 -5.473 -2.780 -11.237 1.00 63.44 H new ATOM 51 N GLY A 4 -3.737 -3.989 -3.536 1.00 32.41 N ATOM 52 CA GLY A 4 -4.261 -5.320 -3.289 1.00 22.22 C ATOM 53 C GLY A 4 -3.266 -6.210 -2.570 1.00 72.33 C ATOM 54 O GLY A 4 -2.300 -6.683 -3.169 1.00 52.45 O ATOM 0 H GLY A 4 -2.902 -3.959 -4.121 1.00 32.41 H new ATOM 0 HA2 GLY A 4 -5.172 -5.244 -2.695 1.00 22.22 H new ATOM 0 HA3 GLY A 4 -4.537 -5.781 -4.238 1.00 22.22 H new ATOM 58 N TRP A 5 -3.501 -6.438 -1.283 1.00 73.33 N ATOM 59 CA TRP A 5 -2.617 -7.277 -0.482 1.00 2.42 C ATOM 60 C TRP A 5 -3.383 -8.440 0.138 1.00 72.14 C ATOM 61 O TRP A 5 -3.332 -9.565 -0.359 1.00 63.42 O ATOM 62 CB TRP A 5 -1.950 -6.446 0.616 1.00 35.35 C ATOM 63 CG TRP A 5 -0.666 -5.808 0.182 1.00 60.02 C ATOM 64 CD1 TRP A 5 -0.268 -4.523 0.418 1.00 33.00 C ATOM 65 CD2 TRP A 5 0.388 -6.425 -0.566 1.00 34.11 C ATOM 66 NE1 TRP A 5 0.969 -4.304 -0.138 1.00 20.11 N ATOM 67 CE2 TRP A 5 1.393 -5.456 -0.746 1.00 44.45 C ATOM 68 CE3 TRP A 5 0.580 -7.703 -1.099 1.00 2.53 C ATOM 69 CZ2 TRP A 5 2.571 -5.725 -1.438 1.00 24.41 C ATOM 70 CZ3 TRP A 5 1.750 -7.969 -1.785 1.00 13.40 C ATOM 71 CH2 TRP A 5 2.733 -6.984 -1.949 1.00 64.41 C ATOM 0 H TRP A 5 -4.296 -6.054 -0.772 1.00 73.33 H new ATOM 0 HA TRP A 5 -1.848 -7.683 -1.139 1.00 2.42 H new ATOM 0 HB2 TRP A 5 -2.641 -5.669 0.944 1.00 35.35 H new ATOM 0 HB3 TRP A 5 -1.757 -7.085 1.478 1.00 35.35 H new ATOM 0 HD1 TRP A 5 -0.842 -3.787 0.962 1.00 33.00 H new ATOM 0 HE1 TRP A 5 1.487 -3.426 -0.104 1.00 20.11 H new ATOM 0 HE3 TRP A 5 -0.172 -8.468 -0.977 1.00 2.53 H new ATOM 0 HZ2 TRP A 5 3.330 -4.967 -1.567 1.00 24.41 H new ATOM 0 HZ3 TRP A 5 1.909 -8.953 -2.202 1.00 13.40 H new ATOM 0 HH2 TRP A 5 3.637 -7.223 -2.490 1.00 64.41 H new ATOM 82 N LYS A 6 -4.094 -8.163 1.225 1.00 12.52 N ATOM 83 CA LYS A 6 -4.873 -9.186 1.912 1.00 12.33 C ATOM 84 C LYS A 6 -5.390 -10.229 0.927 1.00 32.11 C ATOM 85 O LYS A 6 -5.226 -11.431 1.138 1.00 14.24 O ATOM 86 CB LYS A 6 -6.047 -8.547 2.658 1.00 31.11 C ATOM 87 CG LYS A 6 -6.767 -7.477 1.856 1.00 13.12 C ATOM 88 CD LYS A 6 -7.799 -6.747 2.700 1.00 24.12 C ATOM 89 CE LYS A 6 -9.158 -7.425 2.628 1.00 14.21 C ATOM 90 NZ LYS A 6 -10.162 -6.749 3.497 1.00 64.30 N ATOM 0 H LYS A 6 -4.147 -7.237 1.650 1.00 12.52 H new ATOM 0 HA LYS A 6 -4.221 -9.682 2.631 1.00 12.33 H new ATOM 0 HB2 LYS A 6 -6.760 -9.325 2.932 1.00 31.11 H new ATOM 0 HB3 LYS A 6 -5.681 -8.109 3.587 1.00 31.11 H new ATOM 0 HG2 LYS A 6 -6.042 -6.762 1.468 1.00 13.12 H new ATOM 0 HG3 LYS A 6 -7.256 -7.933 0.996 1.00 13.12 H new ATOM 0 HD2 LYS A 6 -7.463 -6.711 3.736 1.00 24.12 H new ATOM 0 HD3 LYS A 6 -7.887 -5.716 2.358 1.00 24.12 H new ATOM 0 HE2 LYS A 6 -9.511 -7.423 1.597 1.00 14.21 H new ATOM 0 HE3 LYS A 6 -9.060 -8.468 2.930 1.00 14.21 H new ATOM 0 HZ1 LYS A 6 -11.075 -7.241 3.420 1.00 64.30 H new ATOM 0 HZ2 LYS A 6 -9.838 -6.773 4.485 1.00 64.30 H new ATOM 0 HZ3 LYS A 6 -10.275 -5.761 3.193 1.00 64.30 H new ATOM 104 N ARG A 7 -6.013 -9.762 -0.150 1.00 14.12 N ATOM 105 CA ARG A 7 -6.554 -10.655 -1.167 1.00 62.15 C ATOM 106 C ARG A 7 -5.466 -11.084 -2.147 1.00 64.52 C ATOM 107 O ARG A 7 -4.980 -12.215 -2.097 1.00 14.11 O ATOM 108 CB ARG A 7 -7.694 -9.971 -1.923 1.00 54.13 C ATOM 109 CG ARG A 7 -9.032 -10.047 -1.206 1.00 73.21 C ATOM 110 CD ARG A 7 -10.136 -9.380 -2.013 1.00 25.34 C ATOM 111 NE ARG A 7 -11.094 -8.684 -1.158 1.00 62.22 N ATOM 112 CZ ARG A 7 -11.982 -9.307 -0.392 1.00 15.53 C ATOM 113 NH1 ARG A 7 -12.034 -10.631 -0.373 1.00 32.23 N ATOM 114 NH2 ARG A 7 -12.821 -8.603 0.358 1.00 34.53 N ATOM 0 H ARG A 7 -6.156 -8.770 -0.341 1.00 14.12 H new ATOM 0 HA ARG A 7 -6.940 -11.543 -0.667 1.00 62.15 H new ATOM 0 HB2 ARG A 7 -7.436 -8.924 -2.083 1.00 54.13 H new ATOM 0 HB3 ARG A 7 -7.792 -10.429 -2.907 1.00 54.13 H new ATOM 0 HG2 ARG A 7 -9.291 -11.090 -1.026 1.00 73.21 H new ATOM 0 HG3 ARG A 7 -8.951 -9.566 -0.231 1.00 73.21 H new ATOM 0 HD2 ARG A 7 -9.695 -8.672 -2.715 1.00 25.34 H new ATOM 0 HD3 ARG A 7 -10.658 -10.132 -2.605 1.00 25.34 H new ATOM 0 HE ARG A 7 -11.080 -7.664 -1.149 1.00 62.22 H new ATOM 0 HH11 ARG A 7 -11.391 -11.175 -0.948 1.00 32.23 H new ATOM 0 HH12 ARG A 7 -12.717 -11.106 0.217 1.00 32.23 H new ATOM 0 HH21 ARG A 7 -12.784 -7.584 0.346 1.00 34.53 H new ATOM 0 HH22 ARG A 7 -13.503 -9.081 0.946 1.00 34.53 H new ATOM 128 N LYS A 8 -5.087 -10.175 -3.039 1.00 1.14 N ATOM 129 CA LYS A 8 -4.056 -10.458 -4.030 1.00 40.42 C ATOM 130 C LYS A 8 -2.667 -10.402 -3.402 1.00 50.42 C ATOM 131 O LYS A 8 -2.223 -9.347 -2.947 1.00 53.42 O ATOM 132 CB LYS A 8 -4.145 -9.460 -5.187 1.00 42.41 C ATOM 133 CG LYS A 8 -5.478 -9.487 -5.913 1.00 75.43 C ATOM 134 CD LYS A 8 -5.444 -10.426 -7.108 1.00 24.03 C ATOM 135 CE LYS A 8 -5.933 -11.818 -6.737 1.00 44.14 C ATOM 136 NZ LYS A 8 -5.993 -12.718 -7.922 1.00 61.01 N ATOM 0 H LYS A 8 -5.479 -9.235 -3.096 1.00 1.14 H new ATOM 0 HA LYS A 8 -4.222 -11.465 -4.413 1.00 40.42 H new ATOM 0 HB2 LYS A 8 -3.970 -8.455 -4.803 1.00 42.41 H new ATOM 0 HB3 LYS A 8 -3.348 -9.671 -5.900 1.00 42.41 H new ATOM 0 HG2 LYS A 8 -6.262 -9.802 -5.224 1.00 75.43 H new ATOM 0 HG3 LYS A 8 -5.732 -8.481 -6.247 1.00 75.43 H new ATOM 0 HD2 LYS A 8 -6.065 -10.022 -7.907 1.00 24.03 H new ATOM 0 HD3 LYS A 8 -4.427 -10.488 -7.495 1.00 24.03 H new ATOM 0 HE2 LYS A 8 -5.269 -12.248 -5.987 1.00 44.14 H new ATOM 0 HE3 LYS A 8 -6.922 -11.747 -6.284 1.00 44.14 H new ATOM 0 HZ1 LYS A 8 -6.331 -13.657 -7.628 1.00 61.01 H new ATOM 0 HZ2 LYS A 8 -6.646 -12.320 -8.627 1.00 61.01 H new ATOM 0 HZ3 LYS A 8 -5.044 -12.806 -8.339 1.00 61.01 H new ATOM 150 N CYS A 9 -1.986 -11.542 -3.382 1.00 3.31 N ATOM 151 CA CYS A 9 -0.646 -11.622 -2.810 1.00 52.11 C ATOM 152 C CYS A 9 0.384 -11.956 -3.884 1.00 2.11 C ATOM 153 O CYS A 9 0.900 -13.072 -3.959 1.00 14.52 O ATOM 154 CB CYS A 9 -0.605 -12.674 -1.701 1.00 63.32 C ATOM 155 SG CYS A 9 -1.300 -14.274 -2.176 1.00 20.52 S ATOM 0 H CYS A 9 -2.339 -12.423 -3.755 1.00 3.31 H new ATOM 0 HA CYS A 9 -0.399 -10.649 -2.386 1.00 52.11 H new ATOM 0 HB2 CYS A 9 0.429 -12.817 -1.389 1.00 63.32 H new ATOM 0 HB3 CYS A 9 -1.149 -12.296 -0.836 1.00 63.32 H new ATOM 0 HG CYS A 9 -0.741 -14.680 -3.277 1.00 20.52 H new ATOM 161 N PRO A 10 0.692 -10.968 -4.737 1.00 54.31 N ATOM 162 CA PRO A 10 1.662 -11.133 -5.823 1.00 70.14 C ATOM 163 C PRO A 10 3.091 -11.266 -5.309 1.00 2.23 C ATOM 164 O PRO A 10 3.867 -12.085 -5.804 1.00 12.42 O ATOM 165 CB PRO A 10 1.504 -9.847 -6.639 1.00 24.14 C ATOM 166 CG PRO A 10 0.981 -8.845 -5.668 1.00 73.33 C ATOM 167 CD PRO A 10 0.116 -9.613 -4.707 1.00 11.31 C ATOM 0 HA PRO A 10 1.481 -12.042 -6.396 1.00 70.14 H new ATOM 0 HB2 PRO A 10 2.456 -9.528 -7.063 1.00 24.14 H new ATOM 0 HB3 PRO A 10 0.815 -9.988 -7.472 1.00 24.14 H new ATOM 0 HG2 PRO A 10 1.797 -8.345 -5.145 1.00 73.33 H new ATOM 0 HG3 PRO A 10 0.407 -8.071 -6.177 1.00 73.33 H new ATOM 0 HD2 PRO A 10 0.150 -9.184 -3.705 1.00 11.31 H new ATOM 0 HD3 PRO A 10 -0.928 -9.613 -5.019 1.00 11.31 H new ATOM 175 N LEU A 11 3.434 -10.456 -4.313 1.00 33.55 N ATOM 176 CA LEU A 11 4.771 -10.484 -3.730 1.00 12.13 C ATOM 177 C LEU A 11 4.711 -10.829 -2.245 1.00 71.43 C ATOM 178 O LEU A 11 4.991 -11.961 -1.849 1.00 12.13 O ATOM 179 CB LEU A 11 5.461 -9.132 -3.923 1.00 34.30 C ATOM 180 CG LEU A 11 4.653 -8.067 -4.665 1.00 43.32 C ATOM 181 CD1 LEU A 11 5.259 -6.689 -4.445 1.00 75.04 C ATOM 182 CD2 LEU A 11 4.583 -8.390 -6.151 1.00 11.53 C ATOM 0 H LEU A 11 2.805 -9.772 -3.893 1.00 33.55 H new ATOM 0 HA LEU A 11 5.347 -11.256 -4.241 1.00 12.13 H new ATOM 0 HB2 LEU A 11 5.728 -8.739 -2.942 1.00 34.30 H new ATOM 0 HB3 LEU A 11 6.393 -9.296 -4.465 1.00 34.30 H new ATOM 0 HG LEU A 11 3.639 -8.064 -4.266 1.00 43.32 H new ATOM 0 HD11 LEU A 11 4.671 -5.943 -4.980 1.00 75.04 H new ATOM 0 HD12 LEU A 11 5.257 -6.456 -3.380 1.00 75.04 H new ATOM 0 HD13 LEU A 11 6.284 -6.679 -4.817 1.00 75.04 H new ATOM 0 HD21 LEU A 11 4.004 -7.622 -6.663 1.00 11.53 H new ATOM 0 HD22 LEU A 11 5.591 -8.421 -6.564 1.00 11.53 H new ATOM 0 HD23 LEU A 11 4.104 -9.359 -6.291 1.00 11.53 H new ATOM 194 N PHE A 12 4.342 -9.848 -1.429 1.00 51.20 N ATOM 195 CA PHE A 12 4.244 -10.048 0.012 1.00 34.21 C ATOM 196 C PHE A 12 2.838 -9.727 0.511 1.00 32.31 C ATOM 197 O PHE A 12 2.557 -8.606 0.932 1.00 44.45 O ATOM 198 CB PHE A 12 5.267 -9.175 0.741 1.00 63.13 C ATOM 199 CG PHE A 12 5.909 -8.142 -0.140 1.00 43.14 C ATOM 200 CD1 PHE A 12 5.323 -6.898 -0.313 1.00 22.43 C ATOM 201 CD2 PHE A 12 7.099 -8.415 -0.797 1.00 13.42 C ATOM 202 CE1 PHE A 12 5.912 -5.945 -1.123 1.00 35.15 C ATOM 203 CE2 PHE A 12 7.692 -7.465 -1.607 1.00 71.34 C ATOM 204 CZ PHE A 12 7.097 -6.230 -1.772 1.00 10.45 C ATOM 0 H PHE A 12 4.106 -8.906 -1.741 1.00 51.20 H new ATOM 0 HA PHE A 12 4.456 -11.096 0.223 1.00 34.21 H new ATOM 0 HB2 PHE A 12 4.777 -8.675 1.576 1.00 63.13 H new ATOM 0 HB3 PHE A 12 6.043 -9.814 1.163 1.00 63.13 H new ATOM 0 HD1 PHE A 12 4.395 -6.670 0.191 1.00 22.43 H new ATOM 0 HD2 PHE A 12 7.568 -9.380 -0.675 1.00 13.42 H new ATOM 0 HE1 PHE A 12 5.446 -4.979 -1.248 1.00 35.15 H new ATOM 0 HE2 PHE A 12 8.621 -7.689 -2.111 1.00 71.34 H new ATOM 0 HZ PHE A 12 7.558 -5.488 -2.408 1.00 10.45 H new ATOM 214 N GLY A 13 1.957 -10.722 0.460 1.00 13.15 N ATOM 215 CA GLY A 13 0.591 -10.526 0.909 1.00 34.23 C ATOM 216 C GLY A 13 0.439 -10.715 2.406 1.00 62.34 C ATOM 217 O GLY A 13 -0.643 -10.518 2.958 1.00 53.01 O ATOM 0 H GLY A 13 2.165 -11.659 0.116 1.00 13.15 H new ATOM 0 HA2 GLY A 13 0.263 -9.523 0.638 1.00 34.23 H new ATOM 0 HA3 GLY A 13 -0.063 -11.226 0.389 1.00 34.23 H new ATOM 221 N LYS A 14 1.527 -11.100 3.065 1.00 73.53 N ATOM 222 CA LYS A 14 1.512 -11.317 4.506 1.00 35.35 C ATOM 223 C LYS A 14 1.826 -10.025 5.254 1.00 32.52 C ATOM 224 O LYS A 14 1.247 -9.748 6.303 1.00 13.45 O ATOM 225 CB LYS A 14 2.522 -12.400 4.891 1.00 62.22 C ATOM 226 CG LYS A 14 2.919 -12.370 6.357 1.00 55.33 C ATOM 227 CD LYS A 14 4.426 -12.272 6.525 1.00 15.21 C ATOM 228 CE LYS A 14 4.884 -10.824 6.612 1.00 33.11 C ATOM 229 NZ LYS A 14 4.248 -10.109 7.753 1.00 2.22 N ATOM 0 H LYS A 14 2.431 -11.268 2.623 1.00 73.53 H new ATOM 0 HA LYS A 14 0.512 -11.646 4.788 1.00 35.35 H new ATOM 0 HB2 LYS A 14 2.100 -13.378 4.658 1.00 62.22 H new ATOM 0 HB3 LYS A 14 3.416 -12.285 4.279 1.00 62.22 H new ATOM 0 HG2 LYS A 14 2.442 -11.521 6.847 1.00 55.33 H new ATOM 0 HG3 LYS A 14 2.555 -13.270 6.852 1.00 55.33 H new ATOM 0 HD2 LYS A 14 4.728 -12.805 7.426 1.00 15.21 H new ATOM 0 HD3 LYS A 14 4.919 -12.761 5.685 1.00 15.21 H new ATOM 0 HE2 LYS A 14 5.968 -10.792 6.722 1.00 33.11 H new ATOM 0 HE3 LYS A 14 4.643 -10.310 5.681 1.00 33.11 H new ATOM 0 HZ1 LYS A 14 4.898 -9.381 8.112 1.00 2.22 H new ATOM 0 HZ2 LYS A 14 3.367 -9.659 7.433 1.00 2.22 H new ATOM 0 HZ3 LYS A 14 4.034 -10.787 8.512 1.00 2.22 H new