USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 127 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+ -174:sc= -0.11 (180deg=-0.3) 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 -56:sc= 0.0288 USER MOD Single : A 14 LYS NZ :NH3+ -117:sc= 1.04 (180deg=-0.14) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.111 -0.428 0.451 1.00 52.14 N ATOM 2 CA VAL A 1 2.225 -0.906 -0.359 1.00 21.10 C ATOM 3 C VAL A 1 3.231 0.209 -0.623 1.00 21.45 C ATOM 4 O VAL A 1 4.434 -0.036 -0.716 1.00 14.14 O ATOM 5 CB VAL A 1 1.738 -1.472 -1.706 1.00 52.01 C ATOM 6 CG1 VAL A 1 0.828 -2.671 -1.484 1.00 51.52 C ATOM 7 CG2 VAL A 1 1.027 -0.394 -2.510 1.00 72.13 C ATOM 0 H1 VAL A 1 0.495 -1.228 0.701 1.00 52.14 H new ATOM 0 H2 VAL A 1 1.477 0.012 1.320 1.00 52.14 H new ATOM 0 H3 VAL A 1 0.565 0.274 -0.089 1.00 52.14 H new ATOM 0 HA VAL A 1 2.709 -1.702 0.207 1.00 21.10 H new ATOM 0 HB VAL A 1 2.605 -1.806 -2.276 1.00 52.01 H new ATOM 0 HG11 VAL A 1 0.494 -3.057 -2.447 1.00 51.52 H new ATOM 0 HG12 VAL A 1 1.375 -3.449 -0.951 1.00 51.52 H new ATOM 0 HG13 VAL A 1 -0.037 -2.367 -0.895 1.00 51.52 H new ATOM 0 HG21 VAL A 1 0.689 -0.811 -3.459 1.00 72.13 H new ATOM 0 HG22 VAL A 1 0.168 -0.028 -1.948 1.00 72.13 H new ATOM 0 HG23 VAL A 1 1.714 0.431 -2.700 1.00 72.13 H new ATOM 17 N ALA A 2 2.731 1.434 -0.741 1.00 55.04 N ATOM 18 CA ALA A 2 3.586 2.588 -0.992 1.00 33.44 C ATOM 19 C ALA A 2 3.653 3.496 0.231 1.00 42.40 C ATOM 20 O ALA A 2 4.183 3.112 1.274 1.00 71.34 O ATOM 21 CB ALA A 2 3.085 3.363 -2.201 1.00 42.12 C ATOM 0 H ALA A 2 1.738 1.653 -0.667 1.00 55.04 H new ATOM 0 HA ALA A 2 4.593 2.226 -1.199 1.00 33.44 H new ATOM 0 HB1 ALA A 2 3.733 4.222 -2.377 1.00 42.12 H new ATOM 0 HB2 ALA A 2 3.095 2.716 -3.078 1.00 42.12 H new ATOM 0 HB3 ALA A 2 2.068 3.708 -2.016 1.00 42.12 H new ATOM 27 N ARG A 3 3.114 4.704 0.096 1.00 61.44 N ATOM 28 CA ARG A 3 3.115 5.668 1.189 1.00 23.11 C ATOM 29 C ARG A 3 1.694 6.106 1.529 1.00 52.31 C ATOM 30 O ARG A 3 1.371 6.356 2.689 1.00 31.04 O ATOM 31 CB ARG A 3 3.962 6.887 0.821 1.00 4.41 C ATOM 32 CG ARG A 3 3.671 7.435 -0.567 1.00 24.43 C ATOM 33 CD ARG A 3 3.397 8.930 -0.530 1.00 31.13 C ATOM 34 NE ARG A 3 3.107 9.466 -1.857 1.00 5.31 N ATOM 35 CZ ARG A 3 4.045 9.763 -2.750 1.00 51.11 C ATOM 36 NH1 ARG A 3 5.325 9.576 -2.460 1.00 11.24 N ATOM 37 NH2 ARG A 3 3.702 10.247 -3.937 1.00 44.40 N ATOM 0 H ARG A 3 2.671 5.038 -0.760 1.00 61.44 H new ATOM 0 HA ARG A 3 3.547 5.185 2.066 1.00 23.11 H new ATOM 0 HB2 ARG A 3 3.790 7.673 1.556 1.00 4.41 H new ATOM 0 HB3 ARG A 3 5.016 6.618 0.882 1.00 4.41 H new ATOM 0 HG2 ARG A 3 4.518 7.236 -1.223 1.00 24.43 H new ATOM 0 HG3 ARG A 3 2.811 6.917 -0.991 1.00 24.43 H new ATOM 0 HD2 ARG A 3 2.555 9.128 0.133 1.00 31.13 H new ATOM 0 HD3 ARG A 3 4.261 9.447 -0.111 1.00 31.13 H new ATOM 0 HE ARG A 3 2.132 9.621 -2.112 1.00 5.31 H new ATOM 0 HH11 ARG A 3 5.592 9.203 -1.549 1.00 11.24 H new ATOM 0 HH12 ARG A 3 6.043 9.805 -3.148 1.00 11.24 H new ATOM 0 HH21 ARG A 3 2.718 10.391 -4.164 1.00 44.40 H new ATOM 0 HH22 ARG A 3 4.422 10.475 -4.622 1.00 44.40 H new ATOM 51 N GLY A 4 0.848 6.198 0.507 1.00 51.20 N ATOM 52 CA GLY A 4 -0.528 6.607 0.718 1.00 54.22 C ATOM 53 C GLY A 4 -1.330 5.572 1.482 1.00 52.31 C ATOM 54 O GLY A 4 -2.458 5.836 1.899 1.00 22.35 O ATOM 0 H GLY A 4 1.091 5.997 -0.463 1.00 51.20 H new ATOM 0 HA2 GLY A 4 -0.544 7.550 1.264 1.00 54.22 H new ATOM 0 HA3 GLY A 4 -1.002 6.789 -0.247 1.00 54.22 H new ATOM 58 N TRP A 5 -0.749 4.392 1.664 1.00 43.32 N ATOM 59 CA TRP A 5 -1.418 3.313 2.382 1.00 41.24 C ATOM 60 C TRP A 5 -1.357 3.542 3.888 1.00 74.12 C ATOM 61 O TRP A 5 -1.176 2.602 4.662 1.00 61.10 O ATOM 62 CB TRP A 5 -0.780 1.968 2.031 1.00 32.24 C ATOM 63 CG TRP A 5 -1.290 1.385 0.748 1.00 23.01 C ATOM 64 CD1 TRP A 5 -2.064 0.269 0.605 1.00 12.22 C ATOM 65 CD2 TRP A 5 -1.059 1.887 -0.573 1.00 1.45 C ATOM 66 NE1 TRP A 5 -2.329 0.048 -0.725 1.00 23.21 N ATOM 67 CE2 TRP A 5 -1.724 1.027 -1.468 1.00 31.12 C ATOM 68 CE3 TRP A 5 -0.357 2.981 -1.086 1.00 10.31 C ATOM 69 CZ2 TRP A 5 -1.705 1.228 -2.845 1.00 73.34 C ATOM 70 CZ3 TRP A 5 -0.339 3.179 -2.453 1.00 71.04 C ATOM 71 CH2 TRP A 5 -1.010 2.306 -3.320 1.00 53.55 C ATOM 0 H TRP A 5 0.184 4.158 1.324 1.00 43.32 H new ATOM 0 HA TRP A 5 -2.465 3.301 2.078 1.00 41.24 H new ATOM 0 HB2 TRP A 5 0.300 2.094 1.960 1.00 32.24 H new ATOM 0 HB3 TRP A 5 -0.966 1.263 2.841 1.00 32.24 H new ATOM 0 HD1 TRP A 5 -2.416 -0.349 1.418 1.00 12.22 H new ATOM 0 HE1 TRP A 5 -2.886 -0.721 -1.099 1.00 23.21 H new ATOM 0 HE3 TRP A 5 0.162 3.660 -0.425 1.00 10.31 H new ATOM 0 HZ2 TRP A 5 -2.221 0.556 -3.515 1.00 73.34 H new ATOM 0 HZ3 TRP A 5 0.201 4.021 -2.860 1.00 71.04 H new ATOM 0 HH2 TRP A 5 -0.978 2.488 -4.384 1.00 53.55 H new ATOM 82 N LYS A 6 -1.511 4.796 4.298 1.00 3.31 N ATOM 83 CA LYS A 6 -1.475 5.149 5.712 1.00 31.15 C ATOM 84 C LYS A 6 -2.752 5.875 6.124 1.00 22.05 C ATOM 85 O LYS A 6 -3.652 5.279 6.716 1.00 12.52 O ATOM 86 CB LYS A 6 -0.258 6.027 6.010 1.00 43.22 C ATOM 87 CG LYS A 6 0.960 5.244 6.468 1.00 21.33 C ATOM 88 CD LYS A 6 2.166 5.521 5.586 1.00 0.05 C ATOM 89 CE LYS A 6 3.455 5.042 6.237 1.00 15.15 C ATOM 90 NZ LYS A 6 4.621 5.878 5.840 1.00 11.42 N ATOM 0 H LYS A 6 -1.662 5.586 3.670 1.00 3.31 H new ATOM 0 HA LYS A 6 -1.399 4.227 6.289 1.00 31.15 H new ATOM 0 HB2 LYS A 6 -0.000 6.592 5.114 1.00 43.22 H new ATOM 0 HB3 LYS A 6 -0.523 6.752 6.779 1.00 43.22 H new ATOM 0 HG2 LYS A 6 1.195 5.506 7.500 1.00 21.33 H new ATOM 0 HG3 LYS A 6 0.735 4.178 6.453 1.00 21.33 H new ATOM 0 HD2 LYS A 6 2.036 5.024 4.624 1.00 0.05 H new ATOM 0 HD3 LYS A 6 2.234 6.590 5.386 1.00 0.05 H new ATOM 0 HE2 LYS A 6 3.344 5.065 7.321 1.00 15.15 H new ATOM 0 HE3 LYS A 6 3.640 4.005 5.957 1.00 15.15 H new ATOM 0 HZ1 LYS A 6 5.480 5.519 6.304 1.00 11.42 H new ATOM 0 HZ2 LYS A 6 4.743 5.837 4.808 1.00 11.42 H new ATOM 0 HZ3 LYS A 6 4.457 6.863 6.130 1.00 11.42 H new ATOM 104 N ARG A 7 -2.823 7.163 5.807 1.00 52.44 N ATOM 105 CA ARG A 7 -3.990 7.970 6.144 1.00 41.03 C ATOM 106 C ARG A 7 -5.004 7.963 5.003 1.00 5.21 C ATOM 107 O ARG A 7 -6.033 7.292 5.077 1.00 52.32 O ATOM 108 CB ARG A 7 -3.570 9.407 6.458 1.00 25.11 C ATOM 109 CG ARG A 7 -2.700 9.529 7.699 1.00 43.55 C ATOM 110 CD ARG A 7 -3.513 9.343 8.970 1.00 51.32 C ATOM 111 NE ARG A 7 -4.254 10.550 9.327 1.00 74.11 N ATOM 112 CZ ARG A 7 -4.927 10.690 10.464 1.00 72.43 C ATOM 113 NH1 ARG A 7 -4.951 9.703 11.349 1.00 13.12 N ATOM 114 NH2 ARG A 7 -5.577 11.818 10.717 1.00 53.31 N ATOM 0 H ARG A 7 -2.086 7.671 5.317 1.00 52.44 H new ATOM 0 HA ARG A 7 -4.459 7.535 7.027 1.00 41.03 H new ATOM 0 HB2 ARG A 7 -3.029 9.814 5.604 1.00 25.11 H new ATOM 0 HB3 ARG A 7 -4.463 10.017 6.589 1.00 25.11 H new ATOM 0 HG2 ARG A 7 -1.905 8.784 7.662 1.00 43.55 H new ATOM 0 HG3 ARG A 7 -2.220 10.507 7.713 1.00 43.55 H new ATOM 0 HD2 ARG A 7 -4.210 8.516 8.837 1.00 51.32 H new ATOM 0 HD3 ARG A 7 -2.848 9.070 9.789 1.00 51.32 H new ATOM 0 HE ARG A 7 -4.255 11.328 8.667 1.00 74.11 H new ATOM 0 HH11 ARG A 7 -4.452 8.834 11.158 1.00 13.12 H new ATOM 0 HH12 ARG A 7 -5.468 9.813 12.221 1.00 13.12 H new ATOM 0 HH21 ARG A 7 -5.561 12.579 10.038 1.00 53.31 H new ATOM 0 HH22 ARG A 7 -6.093 11.924 11.590 1.00 53.31 H new ATOM 128 N LYS A 8 -4.705 8.715 3.949 1.00 71.11 N ATOM 129 CA LYS A 8 -5.588 8.796 2.792 1.00 74.03 C ATOM 130 C LYS A 8 -5.468 7.546 1.926 1.00 22.44 C ATOM 131 O LYS A 8 -5.303 7.635 0.709 1.00 2.32 O ATOM 132 CB LYS A 8 -5.261 10.038 1.960 1.00 4.21 C ATOM 133 CG LYS A 8 -3.866 10.017 1.358 1.00 32.33 C ATOM 134 CD LYS A 8 -2.856 10.696 2.267 1.00 10.44 C ATOM 135 CE LYS A 8 -1.764 11.389 1.467 1.00 1.52 C ATOM 136 NZ LYS A 8 -0.578 11.709 2.309 1.00 42.52 N ATOM 0 H LYS A 8 -3.857 9.277 3.873 1.00 71.11 H new ATOM 0 HA LYS A 8 -6.613 8.868 3.155 1.00 74.03 H new ATOM 0 HB2 LYS A 8 -5.993 10.130 1.157 1.00 4.21 H new ATOM 0 HB3 LYS A 8 -5.363 10.923 2.588 1.00 4.21 H new ATOM 0 HG2 LYS A 8 -3.561 8.986 1.180 1.00 32.33 H new ATOM 0 HG3 LYS A 8 -3.879 10.517 0.390 1.00 32.33 H new ATOM 0 HD2 LYS A 8 -3.365 11.425 2.898 1.00 10.44 H new ATOM 0 HD3 LYS A 8 -2.408 9.957 2.932 1.00 10.44 H new ATOM 0 HE2 LYS A 8 -1.459 10.750 0.639 1.00 1.52 H new ATOM 0 HE3 LYS A 8 -2.159 12.307 1.032 1.00 1.52 H new ATOM 0 HZ1 LYS A 8 0.144 12.180 1.727 1.00 42.52 H new ATOM 0 HZ2 LYS A 8 -0.863 12.340 3.085 1.00 42.52 H new ATOM 0 HZ3 LYS A 8 -0.185 10.831 2.703 1.00 42.52 H new ATOM 150 N CYS A 9 -5.552 6.382 2.561 1.00 14.04 N ATOM 151 CA CYS A 9 -5.453 5.113 1.849 1.00 53.11 C ATOM 152 C CYS A 9 -6.159 5.191 0.499 1.00 11.01 C ATOM 153 O CYS A 9 -7.382 5.091 0.404 1.00 75.42 O ATOM 154 CB CYS A 9 -6.055 3.985 2.688 1.00 23.11 C ATOM 155 SG CYS A 9 -7.561 4.447 3.575 1.00 73.33 S ATOM 0 H CYS A 9 -5.688 6.291 3.568 1.00 14.04 H new ATOM 0 HA CYS A 9 -4.398 4.903 1.676 1.00 53.11 H new ATOM 0 HB2 CYS A 9 -6.275 3.140 2.036 1.00 23.11 H new ATOM 0 HB3 CYS A 9 -5.311 3.646 3.409 1.00 23.11 H new ATOM 0 HG CYS A 9 -7.323 5.483 4.324 1.00 73.33 H new ATOM 161 N PRO A 10 -5.372 5.376 -0.571 1.00 4.11 N ATOM 162 CA PRO A 10 -5.899 5.473 -1.935 1.00 35.00 C ATOM 163 C PRO A 10 -6.442 4.141 -2.442 1.00 53.45 C ATOM 164 O PRO A 10 -7.427 4.102 -3.181 1.00 73.20 O ATOM 165 CB PRO A 10 -4.682 5.902 -2.757 1.00 4.10 C ATOM 166 CG PRO A 10 -3.509 5.414 -1.979 1.00 5.30 C ATOM 167 CD PRO A 10 -3.905 5.504 -0.531 1.00 52.43 C ATOM 0 HA PRO A 10 -6.738 6.165 -1.999 1.00 35.00 H new ATOM 0 HB2 PRO A 10 -4.705 5.465 -3.755 1.00 4.10 H new ATOM 0 HB3 PRO A 10 -4.651 6.984 -2.883 1.00 4.10 H new ATOM 0 HG2 PRO A 10 -3.259 4.389 -2.252 1.00 5.30 H new ATOM 0 HG3 PRO A 10 -2.627 6.022 -2.181 1.00 5.30 H new ATOM 0 HD2 PRO A 10 -3.448 4.711 0.061 1.00 52.43 H new ATOM 0 HD3 PRO A 10 -3.596 6.451 -0.088 1.00 52.43 H new ATOM 175 N LEU A 11 -5.795 3.053 -2.042 1.00 61.20 N ATOM 176 CA LEU A 11 -6.213 1.718 -2.456 1.00 54.00 C ATOM 177 C LEU A 11 -6.507 0.839 -1.244 1.00 42.15 C ATOM 178 O LEU A 11 -7.419 0.012 -1.270 1.00 43.25 O ATOM 179 CB LEU A 11 -5.132 1.069 -3.322 1.00 31.34 C ATOM 180 CG LEU A 11 -5.353 -0.401 -3.681 1.00 24.24 C ATOM 181 CD1 LEU A 11 -4.693 -0.731 -5.011 1.00 12.42 C ATOM 182 CD2 LEU A 11 -4.818 -1.305 -2.580 1.00 25.24 C ATOM 0 H LEU A 11 -4.978 3.068 -1.431 1.00 61.20 H new ATOM 0 HA LEU A 11 -7.128 1.815 -3.041 1.00 54.00 H new ATOM 0 HB2 LEU A 11 -5.045 1.639 -4.247 1.00 31.34 H new ATOM 0 HB3 LEU A 11 -4.178 1.156 -2.803 1.00 31.34 H new ATOM 0 HG LEU A 11 -6.425 -0.574 -3.778 1.00 24.24 H new ATOM 0 HD11 LEU A 11 -4.861 -1.781 -5.250 1.00 12.42 H new ATOM 0 HD12 LEU A 11 -5.123 -0.107 -5.795 1.00 12.42 H new ATOM 0 HD13 LEU A 11 -3.622 -0.541 -4.943 1.00 12.42 H new ATOM 0 HD21 LEU A 11 -4.984 -2.347 -2.852 1.00 25.24 H new ATOM 0 HD22 LEU A 11 -3.750 -1.129 -2.452 1.00 25.24 H new ATOM 0 HD23 LEU A 11 -5.336 -1.087 -1.646 1.00 25.24 H new ATOM 194 N PHE A 12 -5.729 1.025 -0.183 1.00 34.01 N ATOM 195 CA PHE A 12 -5.907 0.250 1.040 1.00 65.14 C ATOM 196 C PHE A 12 -7.388 0.060 1.353 1.00 23.31 C ATOM 197 O PHE A 12 -7.865 -1.066 1.489 1.00 11.14 O ATOM 198 CB PHE A 12 -5.210 0.942 2.213 1.00 50.20 C ATOM 199 CG PHE A 12 -4.389 0.010 3.057 1.00 21.02 C ATOM 200 CD1 PHE A 12 -4.777 -1.308 3.235 1.00 62.33 C ATOM 201 CD2 PHE A 12 -3.229 0.452 3.673 1.00 61.32 C ATOM 202 CE1 PHE A 12 -4.023 -2.168 4.012 1.00 54.13 C ATOM 203 CE2 PHE A 12 -2.471 -0.403 4.451 1.00 71.43 C ATOM 204 CZ PHE A 12 -2.869 -1.715 4.619 1.00 25.24 C ATOM 0 H PHE A 12 -4.970 1.705 -0.145 1.00 34.01 H new ATOM 0 HA PHE A 12 -5.458 -0.731 0.887 1.00 65.14 H new ATOM 0 HB2 PHE A 12 -4.566 1.733 1.827 1.00 50.20 H new ATOM 0 HB3 PHE A 12 -5.962 1.421 2.841 1.00 50.20 H new ATOM 0 HD1 PHE A 12 -5.679 -1.668 2.762 1.00 62.33 H new ATOM 0 HD2 PHE A 12 -2.913 1.477 3.544 1.00 61.32 H new ATOM 0 HE1 PHE A 12 -4.337 -3.193 4.144 1.00 54.13 H new ATOM 0 HE2 PHE A 12 -1.569 -0.046 4.927 1.00 71.43 H new ATOM 0 HZ PHE A 12 -2.278 -2.386 5.225 1.00 25.24 H new ATOM 214 N GLY A 13 -8.110 1.170 1.467 1.00 41.32 N ATOM 215 CA GLY A 13 -9.529 1.105 1.764 1.00 1.32 C ATOM 216 C GLY A 13 -10.377 1.762 0.693 1.00 65.44 C ATOM 217 O GLY A 13 -11.398 2.381 0.991 1.00 73.54 O ATOM 0 H GLY A 13 -7.738 2.113 1.359 1.00 41.32 H new ATOM 0 HA2 GLY A 13 -9.827 0.062 1.870 1.00 1.32 H new ATOM 0 HA3 GLY A 13 -9.719 1.590 2.722 1.00 1.32 H new ATOM 221 N LYS A 14 -9.952 1.629 -0.559 1.00 61.44 N ATOM 222 CA LYS A 14 -10.678 2.214 -1.680 1.00 70.54 C ATOM 223 C LYS A 14 -12.182 2.019 -1.515 1.00 61.15 C ATOM 224 O LYS A 14 -12.962 2.953 -1.695 1.00 2.34 O ATOM 225 CB LYS A 14 -10.214 1.588 -2.998 1.00 5.14 C ATOM 226 CG LYS A 14 -10.029 2.597 -4.118 1.00 71.21 C ATOM 227 CD LYS A 14 -9.136 2.050 -5.219 1.00 4.31 C ATOM 228 CE LYS A 14 -8.982 3.046 -6.358 1.00 53.23 C ATOM 229 NZ LYS A 14 -8.245 4.268 -5.932 1.00 34.13 N ATOM 0 H LYS A 14 -9.108 1.121 -0.823 1.00 61.44 H new ATOM 0 HA LYS A 14 -10.467 3.283 -1.698 1.00 70.54 H new ATOM 0 HB2 LYS A 14 -9.272 1.066 -2.831 1.00 5.14 H new ATOM 0 HB3 LYS A 14 -10.942 0.839 -3.311 1.00 5.14 H new ATOM 0 HG2 LYS A 14 -11.001 2.862 -4.534 1.00 71.21 H new ATOM 0 HG3 LYS A 14 -9.594 3.512 -3.716 1.00 71.21 H new ATOM 0 HD2 LYS A 14 -8.155 1.811 -4.808 1.00 4.31 H new ATOM 0 HD3 LYS A 14 -9.557 1.120 -5.602 1.00 4.31 H new ATOM 0 HE2 LYS A 14 -8.453 2.573 -7.185 1.00 53.23 H new ATOM 0 HE3 LYS A 14 -9.967 3.327 -6.730 1.00 53.23 H new ATOM 0 HZ1 LYS A 14 -8.868 5.096 -6.016 1.00 34.13 H new ATOM 0 HZ2 LYS A 14 -7.941 4.163 -4.943 1.00 34.13 H new ATOM 0 HZ3 LYS A 14 -7.411 4.399 -6.539 1.00 34.13 H new