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+ -150:sc= 0 (180deg=-0.532) USER MOD Single : A 9 CYS SG : rot 45:sc= 0.23 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 1.463 -2.871 -3.478 1.00 43.23 N ATOM 18 CA ALA A 2 0.663 -3.483 -4.532 1.00 23.02 C ATOM 19 C ALA A 2 -0.816 -3.493 -4.162 1.00 51.11 C ATOM 20 O ALA A 2 -1.258 -4.308 -3.352 1.00 62.23 O ATOM 21 CB ALA A 2 1.149 -4.898 -4.809 1.00 44.20 C ATOM 0 HA ALA A 2 0.781 -2.886 -5.437 1.00 23.02 H new ATOM 0 HB1 ALA A 2 0.543 -5.343 -5.598 1.00 44.20 H new ATOM 0 HB2 ALA A 2 2.192 -4.869 -5.125 1.00 44.20 H new ATOM 0 HB3 ALA A 2 1.061 -5.497 -3.903 1.00 44.20 H new ATOM 27 N ARG A 3 -1.577 -2.582 -4.760 1.00 2.30 N ATOM 28 CA ARG A 3 -3.007 -2.485 -4.492 1.00 5.24 C ATOM 29 C ARG A 3 -3.571 -3.834 -4.058 1.00 21.45 C ATOM 30 O ARG A 3 -4.089 -3.975 -2.951 1.00 20.14 O ATOM 31 CB ARG A 3 -3.747 -1.986 -5.733 1.00 55.34 C ATOM 32 CG ARG A 3 -4.671 -0.810 -5.460 1.00 33.10 C ATOM 33 CD ARG A 3 -4.608 0.220 -6.577 1.00 22.21 C ATOM 34 NE ARG A 3 -4.978 1.554 -6.113 1.00 12.12 N ATOM 35 CZ ARG A 3 -4.163 2.346 -5.425 1.00 64.32 C ATOM 36 NH1 ARG A 3 -2.937 1.939 -5.124 1.00 11.31 N ATOM 37 NH2 ARG A 3 -4.572 3.547 -5.038 1.00 34.21 N ATOM 0 H ARG A 3 -1.227 -1.900 -5.433 1.00 2.30 H new ATOM 0 HA ARG A 3 -3.152 -1.772 -3.680 1.00 5.24 H new ATOM 0 HB2 ARG A 3 -3.017 -1.696 -6.489 1.00 55.34 H new ATOM 0 HB3 ARG A 3 -4.330 -2.806 -6.152 1.00 55.34 H new ATOM 0 HG2 ARG A 3 -5.695 -1.168 -5.351 1.00 33.10 H new ATOM 0 HG3 ARG A 3 -4.395 -0.341 -4.515 1.00 33.10 H new ATOM 0 HD2 ARG A 3 -3.599 0.246 -6.989 1.00 22.21 H new ATOM 0 HD3 ARG A 3 -5.275 -0.081 -7.385 1.00 22.21 H new ATOM 0 HE ARG A 3 -5.914 1.897 -6.329 1.00 12.12 H new ATOM 0 HH11 ARG A 3 -2.619 1.017 -5.421 1.00 11.31 H new ATOM 0 HH12 ARG A 3 -2.313 2.548 -4.596 1.00 11.31 H new ATOM 0 HH21 ARG A 3 -5.514 3.864 -5.269 1.00 34.21 H new ATOM 0 HH22 ARG A 3 -3.945 4.154 -4.510 1.00 34.21 H new ATOM 51 N GLY A 4 -3.467 -4.825 -4.939 1.00 2.24 N ATOM 52 CA GLY A 4 -3.972 -6.150 -4.628 1.00 45.45 C ATOM 53 C GLY A 4 -3.201 -6.815 -3.505 1.00 74.23 C ATOM 54 O GLY A 4 -2.209 -7.502 -3.747 1.00 21.34 O ATOM 0 H GLY A 4 -3.042 -4.734 -5.862 1.00 2.24 H new ATOM 0 HA2 GLY A 4 -5.024 -6.079 -4.350 1.00 45.45 H new ATOM 0 HA3 GLY A 4 -3.920 -6.774 -5.520 1.00 45.45 H new ATOM 58 N TRP A 5 -3.658 -6.610 -2.275 1.00 63.41 N ATOM 59 CA TRP A 5 -3.003 -7.195 -1.110 1.00 51.11 C ATOM 60 C TRP A 5 -3.972 -8.071 -0.323 1.00 52.45 C ATOM 61 O TRP A 5 -3.921 -9.298 -0.404 1.00 74.12 O ATOM 62 CB TRP A 5 -2.444 -6.094 -0.208 1.00 2.23 C ATOM 63 CG TRP A 5 -1.126 -5.554 -0.676 1.00 32.31 C ATOM 64 CD1 TRP A 5 -0.768 -4.240 -0.779 1.00 34.34 C ATOM 65 CD2 TRP A 5 0.007 -6.316 -1.106 1.00 44.33 C ATOM 66 NE1 TRP A 5 0.519 -4.139 -1.247 1.00 64.01 N ATOM 67 CE2 TRP A 5 1.018 -5.398 -1.455 1.00 14.10 C ATOM 68 CE3 TRP A 5 0.268 -7.683 -1.229 1.00 62.01 C ATOM 69 CZ2 TRP A 5 2.265 -5.806 -1.919 1.00 5.34 C ATOM 70 CZ3 TRP A 5 1.507 -8.086 -1.690 1.00 21.12 C ATOM 71 CH2 TRP A 5 2.493 -7.150 -2.029 1.00 64.42 C ATOM 0 H TRP A 5 -4.478 -6.044 -2.058 1.00 63.41 H new ATOM 0 HA TRP A 5 -2.182 -7.820 -1.461 1.00 51.11 H new ATOM 0 HB2 TRP A 5 -3.164 -5.278 -0.154 1.00 2.23 H new ATOM 0 HB3 TRP A 5 -2.330 -6.486 0.803 1.00 2.23 H new ATOM 0 HD1 TRP A 5 -1.404 -3.403 -0.529 1.00 34.34 H new ATOM 0 HE1 TRP A 5 1.022 -3.267 -1.413 1.00 64.01 H new ATOM 0 HE3 TRP A 5 -0.485 -8.412 -0.968 1.00 62.01 H new ATOM 0 HZ2 TRP A 5 3.026 -5.087 -2.183 1.00 5.34 H new ATOM 0 HZ3 TRP A 5 1.719 -9.140 -1.791 1.00 21.12 H new ATOM 0 HH2 TRP A 5 3.452 -7.497 -2.384 1.00 64.42 H new ATOM 82 N LYS A 6 -4.855 -7.433 0.437 1.00 11.35 N ATOM 83 CA LYS A 6 -5.838 -8.153 1.238 1.00 23.22 C ATOM 84 C LYS A 6 -6.147 -9.515 0.624 1.00 23.04 C ATOM 85 O LYS A 6 -5.770 -10.552 1.170 1.00 31.24 O ATOM 86 CB LYS A 6 -7.124 -7.334 1.362 1.00 34.13 C ATOM 87 CG LYS A 6 -8.010 -7.763 2.520 1.00 65.44 C ATOM 88 CD LYS A 6 -8.286 -6.609 3.468 1.00 21.13 C ATOM 89 CE LYS A 6 -8.347 -7.078 4.914 1.00 62.11 C ATOM 90 NZ LYS A 6 -7.115 -6.714 5.667 1.00 30.24 N ATOM 0 H LYS A 6 -4.910 -6.418 0.515 1.00 11.35 H new ATOM 0 HA LYS A 6 -5.417 -8.309 2.231 1.00 23.22 H new ATOM 0 HB2 LYS A 6 -6.865 -6.282 1.484 1.00 34.13 H new ATOM 0 HB3 LYS A 6 -7.689 -7.417 0.433 1.00 34.13 H new ATOM 0 HG2 LYS A 6 -8.952 -8.151 2.134 1.00 65.44 H new ATOM 0 HG3 LYS A 6 -7.530 -8.576 3.065 1.00 65.44 H new ATOM 0 HD2 LYS A 6 -7.506 -5.855 3.362 1.00 21.13 H new ATOM 0 HD3 LYS A 6 -9.229 -6.133 3.199 1.00 21.13 H new ATOM 0 HE2 LYS A 6 -9.215 -6.636 5.403 1.00 62.11 H new ATOM 0 HE3 LYS A 6 -8.482 -8.159 4.940 1.00 62.11 H new ATOM 0 HZ1 LYS A 6 -7.195 -7.051 6.648 1.00 30.24 H new ATOM 0 HZ2 LYS A 6 -6.289 -7.156 5.216 1.00 30.24 H new ATOM 0 HZ3 LYS A 6 -6.999 -5.680 5.664 1.00 30.24 H new ATOM 104 N ARG A 7 -6.833 -9.504 -0.514 1.00 23.12 N ATOM 105 CA ARG A 7 -7.191 -10.739 -1.201 1.00 55.55 C ATOM 106 C ARG A 7 -6.068 -11.190 -2.131 1.00 11.45 C ATOM 107 O ARG A 7 -5.696 -12.363 -2.148 1.00 45.12 O ATOM 108 CB ARG A 7 -8.482 -10.546 -2.000 1.00 41.12 C ATOM 109 CG ARG A 7 -9.520 -11.628 -1.751 1.00 65.33 C ATOM 110 CD ARG A 7 -10.504 -11.217 -0.668 1.00 32.42 C ATOM 111 NE ARG A 7 -11.629 -12.144 -0.570 1.00 50.15 N ATOM 112 CZ ARG A 7 -12.696 -11.927 0.191 1.00 63.31 C ATOM 113 NH1 ARG A 7 -12.782 -10.821 0.917 1.00 35.52 N ATOM 114 NH2 ARG A 7 -13.679 -12.818 0.227 1.00 42.25 N ATOM 0 H ARG A 7 -7.152 -8.654 -0.979 1.00 23.12 H new ATOM 0 HA ARG A 7 -7.348 -11.512 -0.448 1.00 55.55 H new ATOM 0 HB2 ARG A 7 -8.913 -9.577 -1.749 1.00 41.12 H new ATOM 0 HB3 ARG A 7 -8.241 -10.523 -3.063 1.00 41.12 H new ATOM 0 HG2 ARG A 7 -10.060 -11.835 -2.675 1.00 65.33 H new ATOM 0 HG3 ARG A 7 -9.021 -12.552 -1.459 1.00 65.33 H new ATOM 0 HD2 ARG A 7 -9.988 -11.170 0.291 1.00 32.42 H new ATOM 0 HD3 ARG A 7 -10.877 -10.215 -0.879 1.00 32.42 H new ATOM 0 HE ARG A 7 -11.593 -13.005 -1.116 1.00 50.15 H new ATOM 0 HH11 ARG A 7 -12.028 -10.135 0.892 1.00 35.52 H new ATOM 0 HH12 ARG A 7 -13.602 -10.657 1.501 1.00 35.52 H new ATOM 0 HH21 ARG A 7 -13.616 -13.670 -0.330 1.00 42.25 H new ATOM 0 HH22 ARG A 7 -14.498 -12.651 0.812 1.00 42.25 H new ATOM 128 N LYS A 8 -5.532 -10.250 -2.902 1.00 53.21 N ATOM 129 CA LYS A 8 -4.451 -10.549 -3.834 1.00 12.44 C ATOM 130 C LYS A 8 -3.115 -10.643 -3.104 1.00 61.11 C ATOM 131 O LYS A 8 -2.634 -9.659 -2.540 1.00 70.33 O ATOM 132 CB LYS A 8 -4.376 -9.474 -4.921 1.00 62.51 C ATOM 133 CG LYS A 8 -4.872 -9.946 -6.277 1.00 12.20 C ATOM 134 CD LYS A 8 -4.098 -11.159 -6.763 1.00 63.33 C ATOM 135 CE LYS A 8 -2.596 -10.937 -6.669 1.00 51.40 C ATOM 136 NZ LYS A 8 -1.868 -11.577 -7.799 1.00 73.23 N ATOM 0 H LYS A 8 -5.829 -9.274 -2.900 1.00 53.21 H new ATOM 0 HA LYS A 8 -4.660 -11.513 -4.298 1.00 12.44 H new ATOM 0 HB2 LYS A 8 -4.964 -8.611 -4.608 1.00 62.51 H new ATOM 0 HB3 LYS A 8 -3.344 -9.138 -5.018 1.00 62.51 H new ATOM 0 HG2 LYS A 8 -5.932 -10.192 -6.212 1.00 12.20 H new ATOM 0 HG3 LYS A 8 -4.776 -9.138 -7.002 1.00 12.20 H new ATOM 0 HD2 LYS A 8 -4.376 -12.030 -6.170 1.00 63.33 H new ATOM 0 HD3 LYS A 8 -4.371 -11.376 -7.796 1.00 63.33 H new ATOM 0 HE2 LYS A 8 -2.387 -9.867 -6.662 1.00 51.40 H new ATOM 0 HE3 LYS A 8 -2.228 -11.340 -5.725 1.00 51.40 H new ATOM 0 HZ1 LYS A 8 -0.917 -11.858 -7.485 1.00 73.23 H new ATOM 0 HZ2 LYS A 8 -2.390 -12.418 -8.116 1.00 73.23 H new ATOM 0 HZ3 LYS A 8 -1.787 -10.902 -8.586 1.00 73.23 H new ATOM 150 N CYS A 9 -2.520 -11.831 -3.120 1.00 51.42 N ATOM 151 CA CYS A 9 -1.238 -12.053 -2.460 1.00 53.35 C ATOM 152 C CYS A 9 -0.157 -12.405 -3.477 1.00 53.22 C ATOM 153 O CYS A 9 0.314 -13.540 -3.551 1.00 3.31 O ATOM 154 CB CYS A 9 -1.362 -13.169 -1.422 1.00 71.04 C ATOM 155 SG CYS A 9 -2.836 -13.050 -0.382 1.00 54.25 S ATOM 0 H CYS A 9 -2.905 -12.655 -3.582 1.00 51.42 H new ATOM 0 HA CYS A 9 -0.951 -11.130 -1.957 1.00 53.35 H new ATOM 0 HB2 CYS A 9 -1.370 -14.130 -1.937 1.00 71.04 H new ATOM 0 HB3 CYS A 9 -0.478 -13.157 -0.784 1.00 71.04 H new ATOM 0 HG CYS A 9 -3.870 -12.787 -1.124 1.00 54.25 H new ATOM 161 N PRO A 10 0.245 -11.410 -4.282 1.00 51.00 N ATOM 162 CA PRO A 10 1.274 -11.591 -5.310 1.00 51.43 C ATOM 163 C PRO A 10 2.661 -11.799 -4.712 1.00 10.31 C ATOM 164 O PRO A 10 3.367 -12.743 -5.069 1.00 11.03 O ATOM 165 CB PRO A 10 1.223 -10.279 -6.098 1.00 14.13 C ATOM 166 CG PRO A 10 0.682 -9.280 -5.134 1.00 54.43 C ATOM 167 CD PRO A 10 -0.274 -10.032 -4.250 1.00 22.21 C ATOM 0 HA PRO A 10 1.091 -12.477 -5.918 1.00 51.43 H new ATOM 0 HB2 PRO A 10 2.213 -9.991 -6.453 1.00 14.13 H new ATOM 0 HB3 PRO A 10 0.583 -10.369 -6.976 1.00 14.13 H new ATOM 0 HG2 PRO A 10 1.483 -8.830 -4.548 1.00 54.43 H new ATOM 0 HG3 PRO A 10 0.175 -8.469 -5.656 1.00 54.43 H new ATOM 0 HD2 PRO A 10 -0.285 -9.630 -3.237 1.00 22.21 H new ATOM 0 HD3 PRO A 10 -1.296 -9.978 -4.626 1.00 22.21 H new ATOM 175 N LEU A 11 3.046 -10.912 -3.800 1.00 60.45 N ATOM 176 CA LEU A 11 4.350 -10.999 -3.151 1.00 74.45 C ATOM 177 C LEU A 11 4.197 -11.143 -1.641 1.00 3.24 C ATOM 178 O LEU A 11 4.340 -12.236 -1.093 1.00 32.23 O ATOM 179 CB LEU A 11 5.186 -9.761 -3.476 1.00 5.32 C ATOM 180 CG LEU A 11 4.527 -8.724 -4.386 1.00 75.41 C ATOM 181 CD1 LEU A 11 5.249 -7.390 -4.287 1.00 13.32 C ATOM 182 CD2 LEU A 11 4.506 -9.216 -5.826 1.00 53.32 C ATOM 0 H LEU A 11 2.474 -10.125 -3.494 1.00 60.45 H new ATOM 0 HA LEU A 11 4.861 -11.884 -3.531 1.00 74.45 H new ATOM 0 HB2 LEU A 11 5.455 -9.273 -2.539 1.00 5.32 H new ATOM 0 HB3 LEU A 11 6.115 -10.087 -3.944 1.00 5.32 H new ATOM 0 HG LEU A 11 3.498 -8.581 -4.056 1.00 75.41 H new ATOM 0 HD11 LEU A 11 4.765 -6.665 -4.942 1.00 13.32 H new ATOM 0 HD12 LEU A 11 5.212 -7.032 -3.258 1.00 13.32 H new ATOM 0 HD13 LEU A 11 6.289 -7.516 -4.590 1.00 13.32 H new ATOM 0 HD21 LEU A 11 4.034 -8.466 -6.460 1.00 53.32 H new ATOM 0 HD22 LEU A 11 5.527 -9.388 -6.167 1.00 53.32 H new ATOM 0 HD23 LEU A 11 3.942 -10.147 -5.884 1.00 53.32 H new ATOM 194 N PHE A 12 3.905 -10.032 -0.973 1.00 13.05 N ATOM 195 CA PHE A 12 3.731 -10.034 0.475 1.00 3.24 C ATOM 196 C PHE A 12 2.340 -9.538 0.857 1.00 35.52 C ATOM 197 O PHE A 12 2.141 -8.353 1.121 1.00 22.44 O ATOM 198 CB PHE A 12 4.796 -9.158 1.139 1.00 64.30 C ATOM 199 CG PHE A 12 5.577 -8.322 0.165 1.00 15.14 C ATOM 200 CD1 PHE A 12 5.052 -7.138 -0.327 1.00 52.02 C ATOM 201 CD2 PHE A 12 6.835 -8.720 -0.257 1.00 54.05 C ATOM 202 CE1 PHE A 12 5.767 -6.366 -1.223 1.00 2.31 C ATOM 203 CE2 PHE A 12 7.555 -7.952 -1.153 1.00 13.34 C ATOM 204 CZ PHE A 12 7.020 -6.774 -1.637 1.00 10.22 C ATOM 0 H PHE A 12 3.784 -9.119 -1.411 1.00 13.05 H new ATOM 0 HA PHE A 12 3.841 -11.060 0.827 1.00 3.24 H new ATOM 0 HB2 PHE A 12 4.315 -8.502 1.864 1.00 64.30 H new ATOM 0 HB3 PHE A 12 5.485 -9.795 1.693 1.00 64.30 H new ATOM 0 HD1 PHE A 12 4.073 -6.815 -0.007 1.00 52.02 H new ATOM 0 HD2 PHE A 12 7.258 -9.640 0.118 1.00 54.05 H new ATOM 0 HE1 PHE A 12 5.347 -5.445 -1.599 1.00 2.31 H new ATOM 0 HE2 PHE A 12 8.535 -8.273 -1.474 1.00 13.34 H new ATOM 0 HZ PHE A 12 7.580 -6.173 -2.338 1.00 10.22 H new ATOM 214 N GLY A 13 1.378 -10.456 0.883 1.00 34.22 N ATOM 215 CA GLY A 13 0.016 -10.094 1.233 1.00 64.24 C ATOM 216 C GLY A 13 -0.224 -10.120 2.729 1.00 54.20 C ATOM 217 O GLY A 13 -1.359 -9.980 3.186 1.00 52.24 O ATOM 0 H GLY A 13 1.517 -11.443 0.668 1.00 34.22 H new ATOM 0 HA2 GLY A 13 -0.201 -9.097 0.850 1.00 64.24 H new ATOM 0 HA3 GLY A 13 -0.676 -10.780 0.745 1.00 64.24 H new ATOM 221 N LYS A 14 0.845 -10.301 3.496 1.00 45.22 N ATOM 222 CA LYS A 14 0.747 -10.345 4.950 1.00 73.12 C ATOM 223 C LYS A 14 0.488 -8.954 5.520 1.00 20.32 C ATOM 224 O LYS A 14 -0.316 -8.788 6.436 1.00 75.10 O ATOM 225 CB LYS A 14 2.029 -10.924 5.551 1.00 22.23 C ATOM 226 CG LYS A 14 3.281 -10.150 5.176 1.00 53.40 C ATOM 227 CD LYS A 14 4.535 -10.827 5.702 1.00 33.33 C ATOM 228 CE LYS A 14 5.263 -11.585 4.602 1.00 15.33 C ATOM 229 NZ LYS A 14 6.274 -12.528 5.154 1.00 21.01 N ATOM 0 H LYS A 14 1.791 -10.420 3.134 1.00 45.22 H new ATOM 0 HA LYS A 14 -0.093 -10.988 5.213 1.00 73.12 H new ATOM 0 HB2 LYS A 14 1.935 -10.942 6.637 1.00 22.23 H new ATOM 0 HB3 LYS A 14 2.139 -11.958 5.223 1.00 22.23 H new ATOM 0 HG2 LYS A 14 3.343 -10.060 4.091 1.00 53.40 H new ATOM 0 HG3 LYS A 14 3.218 -9.138 5.576 1.00 53.40 H new ATOM 0 HD2 LYS A 14 5.201 -10.078 6.131 1.00 33.33 H new ATOM 0 HD3 LYS A 14 4.269 -11.515 6.505 1.00 33.33 H new ATOM 0 HE2 LYS A 14 4.540 -12.138 4.002 1.00 15.33 H new ATOM 0 HE3 LYS A 14 5.754 -10.876 3.936 1.00 15.33 H new ATOM 0 HZ1 LYS A 14 6.748 -13.025 4.373 1.00 21.01 H new ATOM 0 HZ2 LYS A 14 6.979 -11.998 5.705 1.00 21.01 H new ATOM 0 HZ3 LYS A 14 5.803 -13.221 5.770 1.00 21.01 H new