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+ -154:sc= -0.0144 (180deg=-0.151) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= -0.118 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 0.671 -1.762 -2.055 1.00 64.51 N ATOM 18 CA ALA A 2 -0.094 -2.418 -3.109 1.00 1.45 C ATOM 19 C ALA A 2 -1.586 -2.399 -2.796 1.00 12.32 C ATOM 20 O ALA A 2 -2.019 -2.898 -1.757 1.00 63.52 O ATOM 21 CB ALA A 2 0.389 -3.848 -3.300 1.00 41.43 C ATOM 0 HA ALA A 2 0.064 -1.866 -4.036 1.00 1.45 H new ATOM 0 HB1 ALA A 2 -0.191 -4.325 -4.090 1.00 41.43 H new ATOM 0 HB2 ALA A 2 1.443 -3.842 -3.577 1.00 41.43 H new ATOM 0 HB3 ALA A 2 0.261 -4.402 -2.370 1.00 41.43 H new ATOM 27 N ARG A 3 -2.368 -1.819 -3.700 1.00 53.52 N ATOM 28 CA ARG A 3 -3.812 -1.733 -3.519 1.00 74.03 C ATOM 29 C ARG A 3 -4.386 -3.078 -3.082 1.00 11.41 C ATOM 30 O ARG A 3 -5.365 -3.134 -2.339 1.00 22.33 O ATOM 31 CB ARG A 3 -4.484 -1.277 -4.816 1.00 32.41 C ATOM 32 CG ARG A 3 -4.641 -2.387 -5.843 1.00 45.53 C ATOM 33 CD ARG A 3 -4.697 -1.832 -7.258 1.00 1.40 C ATOM 34 NE ARG A 3 -5.676 -2.535 -8.083 1.00 44.41 N ATOM 35 CZ ARG A 3 -6.989 -2.404 -7.937 1.00 34.14 C ATOM 36 NH1 ARG A 3 -7.479 -1.601 -7.002 1.00 71.20 N ATOM 37 NH2 ARG A 3 -7.816 -3.077 -8.726 1.00 73.34 N ATOM 0 H ARG A 3 -2.026 -1.401 -4.565 1.00 53.52 H new ATOM 0 HA ARG A 3 -4.012 -1.000 -2.737 1.00 74.03 H new ATOM 0 HB2 ARG A 3 -5.467 -0.868 -4.582 1.00 32.41 H new ATOM 0 HB3 ARG A 3 -3.899 -0.468 -5.254 1.00 32.41 H new ATOM 0 HG2 ARG A 3 -3.808 -3.084 -5.757 1.00 45.53 H new ATOM 0 HG3 ARG A 3 -5.551 -2.950 -5.636 1.00 45.53 H new ATOM 0 HD2 ARG A 3 -4.948 -0.772 -7.222 1.00 1.40 H new ATOM 0 HD3 ARG A 3 -3.712 -1.911 -7.718 1.00 1.40 H new ATOM 0 HE ARG A 3 -5.332 -3.161 -8.811 1.00 44.41 H new ATOM 0 HH11 ARG A 3 -6.847 -1.082 -6.393 1.00 71.20 H new ATOM 0 HH12 ARG A 3 -8.488 -1.502 -6.892 1.00 71.20 H new ATOM 0 HH21 ARG A 3 -7.443 -3.696 -9.446 1.00 73.34 H new ATOM 0 HH22 ARG A 3 -8.825 -2.975 -8.613 1.00 73.34 H new ATOM 51 N GLY A 4 -3.769 -4.159 -3.549 1.00 53.14 N ATOM 52 CA GLY A 4 -4.233 -5.488 -3.197 1.00 22.13 C ATOM 53 C GLY A 4 -3.177 -6.296 -2.467 1.00 55.44 C ATOM 54 O GLY A 4 -2.191 -6.725 -3.066 1.00 52.42 O ATOM 0 H GLY A 4 -2.956 -4.138 -4.165 1.00 53.14 H new ATOM 0 HA2 GLY A 4 -5.121 -5.405 -2.570 1.00 22.13 H new ATOM 0 HA3 GLY A 4 -4.530 -6.018 -4.102 1.00 22.13 H new ATOM 58 N TRP A 5 -3.383 -6.502 -1.172 1.00 14.42 N ATOM 59 CA TRP A 5 -2.440 -7.262 -0.360 1.00 11.25 C ATOM 60 C TRP A 5 -3.128 -8.448 0.307 1.00 13.21 C ATOM 61 O TRP A 5 -3.001 -9.586 -0.144 1.00 73.31 O ATOM 62 CB TRP A 5 -1.808 -6.360 0.702 1.00 22.52 C ATOM 63 CG TRP A 5 -0.565 -5.668 0.230 1.00 31.21 C ATOM 64 CD1 TRP A 5 -0.230 -4.359 0.429 1.00 73.21 C ATOM 65 CD2 TRP A 5 0.506 -6.249 -0.521 1.00 44.23 C ATOM 66 NE1 TRP A 5 0.985 -4.091 -0.154 1.00 31.13 N ATOM 67 CE2 TRP A 5 1.458 -5.234 -0.742 1.00 50.13 C ATOM 68 CE3 TRP A 5 0.756 -7.527 -1.027 1.00 72.41 C ATOM 69 CZ2 TRP A 5 2.637 -5.460 -1.448 1.00 32.02 C ATOM 70 CZ3 TRP A 5 1.926 -7.750 -1.727 1.00 60.14 C ATOM 71 CH2 TRP A 5 2.855 -6.721 -1.932 1.00 20.21 C ATOM 0 H TRP A 5 -4.194 -6.154 -0.661 1.00 14.42 H new ATOM 0 HA TRP A 5 -1.658 -7.642 -1.017 1.00 11.25 H new ATOM 0 HB2 TRP A 5 -2.537 -5.611 1.013 1.00 22.52 H new ATOM 0 HB3 TRP A 5 -1.571 -6.958 1.582 1.00 22.52 H new ATOM 0 HD1 TRP A 5 -0.832 -3.640 0.966 1.00 73.21 H new ATOM 0 HE1 TRP A 5 1.458 -3.187 -0.150 1.00 31.13 H new ATOM 0 HE3 TRP A 5 0.047 -8.327 -0.874 1.00 72.41 H new ATOM 0 HZ2 TRP A 5 3.354 -4.668 -1.608 1.00 32.02 H new ATOM 0 HZ3 TRP A 5 2.128 -8.734 -2.123 1.00 60.14 H new ATOM 0 HH2 TRP A 5 3.761 -6.927 -2.483 1.00 20.21 H new ATOM 82 N LYS A 6 -3.858 -8.175 1.384 1.00 43.35 N ATOM 83 CA LYS A 6 -4.568 -9.219 2.112 1.00 1.02 C ATOM 84 C LYS A 6 -4.919 -10.383 1.191 1.00 53.32 C ATOM 85 O LYS A 6 -4.282 -11.435 1.234 1.00 30.10 O ATOM 86 CB LYS A 6 -5.841 -8.653 2.744 1.00 14.53 C ATOM 87 CG LYS A 6 -6.342 -7.385 2.073 1.00 60.41 C ATOM 88 CD LYS A 6 -7.745 -7.028 2.533 1.00 53.32 C ATOM 89 CE LYS A 6 -8.798 -7.536 1.559 1.00 5.12 C ATOM 90 NZ LYS A 6 -9.335 -6.442 0.703 1.00 33.51 N ATOM 0 H LYS A 6 -3.973 -7.239 1.772 1.00 43.35 H new ATOM 0 HA LYS A 6 -3.911 -9.588 2.900 1.00 1.02 H new ATOM 0 HB2 LYS A 6 -6.624 -9.410 2.703 1.00 14.53 H new ATOM 0 HB3 LYS A 6 -5.653 -8.446 3.798 1.00 14.53 H new ATOM 0 HG2 LYS A 6 -5.664 -6.561 2.297 1.00 60.41 H new ATOM 0 HG3 LYS A 6 -6.336 -7.518 0.991 1.00 60.41 H new ATOM 0 HD2 LYS A 6 -7.925 -7.454 3.520 1.00 53.32 H new ATOM 0 HD3 LYS A 6 -7.832 -5.946 2.633 1.00 53.32 H new ATOM 0 HE2 LYS A 6 -8.365 -8.312 0.928 1.00 5.12 H new ATOM 0 HE3 LYS A 6 -9.615 -7.997 2.115 1.00 5.12 H new ATOM 0 HZ1 LYS A 6 -10.296 -6.686 0.390 1.00 33.51 H new ATOM 0 HZ2 LYS A 6 -9.363 -5.557 1.248 1.00 33.51 H new ATOM 0 HZ3 LYS A 6 -8.722 -6.318 -0.128 1.00 33.51 H new ATOM 104 N ARG A 7 -5.936 -10.186 0.357 1.00 3.45 N ATOM 105 CA ARG A 7 -6.371 -11.219 -0.574 1.00 41.14 C ATOM 106 C ARG A 7 -5.361 -11.392 -1.705 1.00 41.20 C ATOM 107 O ARG A 7 -4.960 -12.510 -2.029 1.00 3.15 O ATOM 108 CB ARG A 7 -7.744 -10.869 -1.152 1.00 22.53 C ATOM 109 CG ARG A 7 -7.798 -9.499 -1.807 1.00 71.22 C ATOM 110 CD ARG A 7 -9.162 -8.851 -1.631 1.00 12.23 C ATOM 111 NE ARG A 7 -10.177 -9.471 -2.479 1.00 2.23 N ATOM 112 CZ ARG A 7 -11.479 -9.243 -2.353 1.00 14.34 C ATOM 113 NH1 ARG A 7 -11.923 -8.413 -1.418 1.00 71.14 N ATOM 114 NH2 ARG A 7 -12.341 -9.845 -3.163 1.00 0.35 N ATOM 0 H ARG A 7 -6.473 -9.320 0.308 1.00 3.45 H new ATOM 0 HA ARG A 7 -6.443 -12.159 -0.027 1.00 41.14 H new ATOM 0 HB2 ARG A 7 -8.023 -11.625 -1.886 1.00 22.53 H new ATOM 0 HB3 ARG A 7 -8.486 -10.910 -0.354 1.00 22.53 H new ATOM 0 HG2 ARG A 7 -7.031 -8.857 -1.374 1.00 71.22 H new ATOM 0 HG3 ARG A 7 -7.573 -9.593 -2.869 1.00 71.22 H new ATOM 0 HD2 ARG A 7 -9.467 -8.926 -0.587 1.00 12.23 H new ATOM 0 HD3 ARG A 7 -9.092 -7.789 -1.867 1.00 12.23 H new ATOM 0 HE ARG A 7 -9.869 -10.114 -3.208 1.00 2.23 H new ATOM 0 HH11 ARG A 7 -11.264 -7.948 -0.794 1.00 71.14 H new ATOM 0 HH12 ARG A 7 -12.924 -8.240 -1.323 1.00 71.14 H new ATOM 0 HH21 ARG A 7 -12.004 -10.484 -3.883 1.00 0.35 H new ATOM 0 HH22 ARG A 7 -13.341 -9.669 -3.065 1.00 0.35 H new ATOM 128 N LYS A 8 -4.954 -10.277 -2.303 1.00 62.32 N ATOM 129 CA LYS A 8 -3.990 -10.304 -3.397 1.00 53.32 C ATOM 130 C LYS A 8 -2.561 -10.256 -2.865 1.00 75.52 C ATOM 131 O LYS A 8 -2.070 -9.198 -2.472 1.00 52.45 O ATOM 132 CB LYS A 8 -4.232 -9.127 -4.345 1.00 61.14 C ATOM 133 CG LYS A 8 -5.313 -9.391 -5.379 1.00 12.10 C ATOM 134 CD LYS A 8 -4.917 -10.510 -6.327 1.00 41.14 C ATOM 135 CE LYS A 8 -5.930 -11.644 -6.306 1.00 32.03 C ATOM 136 NZ LYS A 8 -5.590 -12.710 -7.288 1.00 33.51 N ATOM 0 H LYS A 8 -5.277 -9.344 -2.048 1.00 62.32 H new ATOM 0 HA LYS A 8 -4.124 -11.238 -3.944 1.00 53.32 H new ATOM 0 HB2 LYS A 8 -4.508 -8.250 -3.759 1.00 61.14 H new ATOM 0 HB3 LYS A 8 -3.301 -8.887 -4.858 1.00 61.14 H new ATOM 0 HG2 LYS A 8 -6.244 -9.652 -4.875 1.00 12.10 H new ATOM 0 HG3 LYS A 8 -5.503 -8.481 -5.948 1.00 12.10 H new ATOM 0 HD2 LYS A 8 -4.831 -10.117 -7.340 1.00 41.14 H new ATOM 0 HD3 LYS A 8 -3.935 -10.893 -6.049 1.00 41.14 H new ATOM 0 HE2 LYS A 8 -5.974 -12.073 -5.305 1.00 32.03 H new ATOM 0 HE3 LYS A 8 -6.922 -11.249 -6.527 1.00 32.03 H new ATOM 0 HZ1 LYS A 8 -6.304 -13.464 -7.243 1.00 33.51 H new ATOM 0 HZ2 LYS A 8 -5.573 -12.306 -8.246 1.00 33.51 H new ATOM 0 HZ3 LYS A 8 -4.655 -13.105 -7.062 1.00 33.51 H new ATOM 150 N CYS A 9 -1.900 -11.408 -2.857 1.00 30.34 N ATOM 151 CA CYS A 9 -0.527 -11.498 -2.373 1.00 43.33 C ATOM 152 C CYS A 9 0.430 -11.835 -3.513 1.00 12.54 C ATOM 153 O CYS A 9 0.952 -12.945 -3.610 1.00 31.32 O ATOM 154 CB CYS A 9 -0.419 -12.554 -1.272 1.00 53.41 C ATOM 155 SG CYS A 9 -1.146 -14.151 -1.708 1.00 0.14 S ATOM 0 H CYS A 9 -2.292 -12.292 -3.180 1.00 30.34 H new ATOM 0 HA CYS A 9 -0.249 -10.527 -1.963 1.00 43.33 H new ATOM 0 HB2 CYS A 9 0.633 -12.701 -1.026 1.00 53.41 H new ATOM 0 HB3 CYS A 9 -0.907 -12.178 -0.373 1.00 53.41 H new ATOM 0 HG CYS A 9 -1.004 -14.978 -0.715 1.00 0.14 H new ATOM 161 N PRO A 10 0.665 -10.854 -4.397 1.00 71.34 N ATOM 162 CA PRO A 10 1.559 -11.023 -5.547 1.00 34.10 C ATOM 163 C PRO A 10 3.022 -11.133 -5.132 1.00 71.54 C ATOM 164 O PRO A 10 3.744 -12.019 -5.594 1.00 15.32 O ATOM 165 CB PRO A 10 1.329 -9.750 -6.365 1.00 1.32 C ATOM 166 CG PRO A 10 0.863 -8.741 -5.372 1.00 70.14 C ATOM 167 CD PRO A 10 0.077 -9.505 -4.343 1.00 72.33 C ATOM 0 HA PRO A 10 1.349 -11.942 -6.095 1.00 34.10 H new ATOM 0 HB2 PRO A 10 2.245 -9.426 -6.859 1.00 1.32 H new ATOM 0 HB3 PRO A 10 0.585 -9.910 -7.146 1.00 1.32 H new ATOM 0 HG2 PRO A 10 1.707 -8.225 -4.914 1.00 70.14 H new ATOM 0 HG3 PRO A 10 0.245 -7.980 -5.849 1.00 70.14 H new ATOM 0 HD2 PRO A 10 0.176 -9.063 -3.352 1.00 72.33 H new ATOM 0 HD3 PRO A 10 -0.987 -9.521 -4.580 1.00 72.33 H new ATOM 175 N LEU A 11 3.454 -10.230 -4.259 1.00 62.34 N ATOM 176 CA LEU A 11 4.833 -10.227 -3.782 1.00 14.43 C ATOM 177 C LEU A 11 4.892 -10.527 -2.288 1.00 31.45 C ATOM 178 O LEU A 11 5.202 -11.647 -1.881 1.00 31.32 O ATOM 179 CB LEU A 11 5.489 -8.875 -4.068 1.00 14.32 C ATOM 180 CG LEU A 11 4.600 -7.826 -4.737 1.00 41.24 C ATOM 181 CD1 LEU A 11 5.203 -6.438 -4.582 1.00 73.14 C ATOM 182 CD2 LEU A 11 4.397 -8.160 -6.208 1.00 55.41 C ATOM 0 H LEU A 11 2.870 -9.491 -3.867 1.00 62.34 H new ATOM 0 HA LEU A 11 5.377 -11.008 -4.313 1.00 14.43 H new ATOM 0 HB2 LEU A 11 5.855 -8.465 -3.127 1.00 14.32 H new ATOM 0 HB3 LEU A 11 6.359 -9.043 -4.703 1.00 14.32 H new ATOM 0 HG LEU A 11 3.627 -7.834 -4.245 1.00 41.24 H new ATOM 0 HD11 LEU A 11 4.557 -5.705 -5.064 1.00 73.14 H new ATOM 0 HD12 LEU A 11 5.297 -6.198 -3.523 1.00 73.14 H new ATOM 0 HD13 LEU A 11 6.188 -6.415 -5.048 1.00 73.14 H new ATOM 0 HD21 LEU A 11 3.762 -7.403 -6.669 1.00 55.41 H new ATOM 0 HD22 LEU A 11 5.363 -8.180 -6.713 1.00 55.41 H new ATOM 0 HD23 LEU A 11 3.921 -9.136 -6.297 1.00 55.41 H new ATOM 194 N PHE A 12 4.591 -9.521 -1.474 1.00 54.42 N ATOM 195 CA PHE A 12 4.608 -9.677 -0.024 1.00 63.35 C ATOM 196 C PHE A 12 3.248 -9.336 0.576 1.00 12.32 C ATOM 197 O PHE A 12 2.985 -8.188 0.934 1.00 63.24 O ATOM 198 CB PHE A 12 5.689 -8.787 0.593 1.00 70.31 C ATOM 199 CG PHE A 12 6.155 -7.689 -0.320 1.00 34.02 C ATOM 200 CD1 PHE A 12 5.458 -6.494 -0.398 1.00 45.43 C ATOM 201 CD2 PHE A 12 7.288 -7.852 -1.100 1.00 21.42 C ATOM 202 CE1 PHE A 12 5.884 -5.481 -1.237 1.00 4.21 C ATOM 203 CE2 PHE A 12 7.719 -6.843 -1.940 1.00 0.02 C ATOM 204 CZ PHE A 12 7.016 -5.656 -2.009 1.00 73.34 C ATOM 0 H PHE A 12 4.332 -8.588 -1.794 1.00 54.42 H new ATOM 0 HA PHE A 12 4.833 -10.719 0.202 1.00 63.35 H new ATOM 0 HB2 PHE A 12 5.304 -8.345 1.512 1.00 70.31 H new ATOM 0 HB3 PHE A 12 6.543 -9.405 0.870 1.00 70.31 H new ATOM 0 HD1 PHE A 12 4.572 -6.352 0.203 1.00 45.43 H new ATOM 0 HD2 PHE A 12 7.841 -8.778 -1.051 1.00 21.42 H new ATOM 0 HE1 PHE A 12 5.332 -4.554 -1.289 1.00 4.21 H new ATOM 0 HE2 PHE A 12 8.605 -6.982 -2.542 1.00 0.02 H new ATOM 0 HZ PHE A 12 7.351 -4.866 -2.665 1.00 73.34 H new ATOM 214 N GLY A 13 2.385 -10.342 0.683 1.00 2.14 N ATOM 215 CA GLY A 13 1.062 -10.129 1.240 1.00 1.50 C ATOM 216 C GLY A 13 1.051 -10.205 2.754 1.00 73.52 C ATOM 217 O GLY A 13 0.043 -9.898 3.391 1.00 21.54 O ATOM 0 H GLY A 13 2.579 -11.301 0.394 1.00 2.14 H new ATOM 0 HA2 GLY A 13 0.692 -9.153 0.926 1.00 1.50 H new ATOM 0 HA3 GLY A 13 0.377 -10.875 0.837 1.00 1.50 H new ATOM 221 N LYS A 14 2.173 -10.618 3.332 1.00 25.11 N ATOM 222 CA LYS A 14 2.290 -10.736 4.781 1.00 42.42 C ATOM 223 C LYS A 14 1.765 -9.482 5.472 1.00 1.54 C ATOM 224 O LYS A 14 0.618 -9.439 5.915 1.00 70.03 O ATOM 225 CB LYS A 14 3.748 -10.977 5.178 1.00 63.23 C ATOM 226 CG LYS A 14 4.101 -12.446 5.331 1.00 24.53 C ATOM 227 CD LYS A 14 3.231 -13.123 6.377 1.00 54.12 C ATOM 228 CE LYS A 14 2.524 -14.344 5.808 1.00 25.35 C ATOM 229 NZ LYS A 14 1.361 -14.751 6.644 1.00 23.54 N ATOM 0 H LYS A 14 3.016 -10.877 2.819 1.00 25.11 H new ATOM 0 HA LYS A 14 1.688 -11.586 5.101 1.00 42.42 H new ATOM 0 HB2 LYS A 14 4.399 -10.532 4.426 1.00 63.23 H new ATOM 0 HB3 LYS A 14 3.950 -10.464 6.118 1.00 63.23 H new ATOM 0 HG2 LYS A 14 3.980 -12.952 4.373 1.00 24.53 H new ATOM 0 HG3 LYS A 14 5.150 -12.542 5.612 1.00 24.53 H new ATOM 0 HD2 LYS A 14 3.846 -13.420 7.226 1.00 54.12 H new ATOM 0 HD3 LYS A 14 2.492 -12.415 6.751 1.00 54.12 H new ATOM 0 HE2 LYS A 14 2.185 -14.128 4.795 1.00 25.35 H new ATOM 0 HE3 LYS A 14 3.229 -15.172 5.739 1.00 25.35 H new ATOM 0 HZ1 LYS A 14 0.906 -15.586 6.223 1.00 23.54 H new ATOM 0 HZ2 LYS A 14 1.687 -14.982 7.604 1.00 23.54 H new ATOM 0 HZ3 LYS A 14 0.676 -13.970 6.690 1.00 23.54 H new