USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 82 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 2 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 -5.684 2.304 -3.347 1.00 42.51 N ATOM 9 CA CYS A 2 -4.446 1.540 -3.440 1.00 14.23 C ATOM 10 C CYS A 2 -3.311 2.406 -3.978 1.00 50.32 C ATOM 11 O CYS A 2 -3.408 2.964 -5.071 1.00 52.43 O ATOM 12 CB CYS A 2 -4.641 0.320 -4.341 1.00 4.04 C ATOM 13 SG CYS A 2 -6.172 -0.612 -4.010 1.00 10.21 S ATOM 0 HA CYS A 2 -4.180 1.204 -2.438 1.00 14.23 H new ATOM 0 HB2 CYS A 2 -4.645 0.647 -5.381 1.00 4.04 H new ATOM 0 HB3 CYS A 2 -3.788 -0.348 -4.220 1.00 4.04 H new ATOM 0 HG CYS A 2 -6.249 -1.623 -4.823 1.00 10.21 H new ATOM 18 N TRP A 3 -2.238 2.514 -3.203 1.00 10.25 N ATOM 19 CA TRP A 3 -1.084 3.312 -3.600 1.00 24.40 C ATOM 20 C TRP A 3 0.193 2.780 -2.962 1.00 11.01 C ATOM 21 O TRP A 3 0.172 2.165 -1.895 1.00 63.14 O ATOM 22 CB TRP A 3 -1.292 4.776 -3.211 1.00 72.50 C ATOM 23 CG TRP A 3 -1.418 4.986 -1.733 1.00 10.43 C ATOM 24 CD1 TRP A 3 -0.460 5.469 -0.889 1.00 32.03 C ATOM 25 CD2 TRP A 3 -2.568 4.715 -0.924 1.00 73.21 C ATOM 26 NE1 TRP A 3 -0.945 5.516 0.397 1.00 4.25 N ATOM 27 CE2 TRP A 3 -2.237 5.060 0.402 1.00 45.52 C ATOM 28 CE3 TRP A 3 -3.848 4.218 -1.190 1.00 52.14 C ATOM 29 CZ2 TRP A 3 -3.136 4.921 1.454 1.00 13.04 C ATOM 30 CZ3 TRP A 3 -4.739 4.081 -0.144 1.00 32.12 C ATOM 31 CH2 TRP A 3 -4.382 4.432 1.165 1.00 51.41 C ATOM 0 H TRP A 3 -2.143 2.059 -2.295 1.00 10.25 H new ATOM 0 HA TRP A 3 -0.982 3.242 -4.683 1.00 24.40 H new ATOM 0 HB2 TRP A 3 -0.455 5.366 -3.584 1.00 72.50 H new ATOM 0 HB3 TRP A 3 -2.190 5.151 -3.702 1.00 72.50 H new ATOM 0 HD1 TRP A 3 0.533 5.770 -1.187 1.00 32.03 H new ATOM 0 HE1 TRP A 3 -0.427 5.838 1.214 1.00 4.25 H new ATOM 0 HE3 TRP A 3 -4.134 3.946 -2.195 1.00 52.14 H new ATOM 0 HZ2 TRP A 3 -2.861 5.189 2.463 1.00 13.04 H new ATOM 0 HZ3 TRP A 3 -5.729 3.696 -0.338 1.00 32.12 H new ATOM 0 HH2 TRP A 3 -5.103 4.315 1.961 1.00 51.41 H new ATOM 42 N PRO A 4 1.333 3.020 -3.627 1.00 11.53 N ATOM 43 CA PRO A 4 2.642 2.572 -3.141 1.00 35.11 C ATOM 44 C PRO A 4 3.091 3.336 -1.899 1.00 33.03 C ATOM 45 O PRO A 4 2.686 4.478 -1.679 1.00 41.03 O ATOM 46 CB PRO A 4 3.577 2.868 -4.316 1.00 10.20 C ATOM 47 CG PRO A 4 2.911 3.972 -5.062 1.00 34.23 C ATOM 48 CD PRO A 4 1.433 3.746 -4.903 1.00 64.30 C ATOM 0 HA PRO A 4 2.629 1.524 -2.842 1.00 35.11 H new ATOM 0 HB2 PRO A 4 4.567 3.165 -3.969 1.00 10.20 H new ATOM 0 HB3 PRO A 4 3.711 1.989 -4.946 1.00 10.20 H new ATOM 0 HG2 PRO A 4 3.202 4.944 -4.663 1.00 34.23 H new ATOM 0 HG3 PRO A 4 3.197 3.960 -6.114 1.00 34.23 H new ATOM 0 HD2 PRO A 4 0.884 4.687 -4.874 1.00 64.30 H new ATOM 0 HD3 PRO A 4 1.025 3.164 -5.729 1.00 64.30 H new ATOM 56 N VAL A 5 3.930 2.698 -1.088 1.00 42.01 N ATOM 57 CA VAL A 5 4.435 3.318 0.131 1.00 72.11 C ATOM 58 C VAL A 5 5.923 3.040 0.314 1.00 24.21 C ATOM 59 O VAL A 5 6.442 2.005 -0.106 1.00 63.14 O ATOM 60 CB VAL A 5 3.674 2.816 1.373 1.00 30.53 C ATOM 61 CG1 VAL A 5 2.285 3.433 1.433 1.00 11.04 C ATOM 62 CG2 VAL A 5 3.592 1.297 1.368 1.00 14.13 C ATOM 0 H VAL A 5 4.274 1.752 -1.254 1.00 42.01 H new ATOM 0 HA VAL A 5 4.279 4.392 0.027 1.00 72.11 H new ATOM 0 HB VAL A 5 4.221 3.125 2.264 1.00 30.53 H new ATOM 0 HG11 VAL A 5 1.762 3.067 2.317 1.00 11.04 H new ATOM 0 HG12 VAL A 5 2.371 4.518 1.486 1.00 11.04 H new ATOM 0 HG13 VAL A 5 1.725 3.156 0.540 1.00 11.04 H new ATOM 0 HG21 VAL A 5 3.051 0.959 2.252 1.00 14.13 H new ATOM 0 HG22 VAL A 5 3.067 0.964 0.472 1.00 14.13 H new ATOM 0 HG23 VAL A 5 4.598 0.878 1.376 1.00 14.13 H new ATOM 72 N PRO A 6 6.627 3.984 0.955 1.00 52.12 N ATOM 73 CA PRO A 6 8.065 3.863 1.209 1.00 1.21 C ATOM 74 C PRO A 6 8.383 2.786 2.240 1.00 15.32 C ATOM 75 O PRO A 6 9.118 3.027 3.198 1.00 44.34 O ATOM 76 CB PRO A 6 8.448 5.245 1.744 1.00 42.22 C ATOM 77 CG PRO A 6 7.190 5.788 2.328 1.00 20.02 C ATOM 78 CD PRO A 6 6.072 5.241 1.483 1.00 73.45 C ATOM 0 HA PRO A 6 8.614 3.570 0.314 1.00 1.21 H new ATOM 0 HB2 PRO A 6 9.235 5.174 2.495 1.00 42.22 H new ATOM 0 HB3 PRO A 6 8.824 5.887 0.948 1.00 42.22 H new ATOM 0 HG2 PRO A 6 7.079 5.482 3.368 1.00 20.02 H new ATOM 0 HG3 PRO A 6 7.192 6.878 2.315 1.00 20.02 H new ATOM 0 HD2 PRO A 6 5.172 5.067 2.072 1.00 73.45 H new ATOM 0 HD3 PRO A 6 5.801 5.928 0.682 1.00 73.45 H new ATOM 86 N TYR A 7 7.825 1.597 2.040 1.00 22.43 N ATOM 87 CA TYR A 7 8.048 0.483 2.953 1.00 61.14 C ATOM 88 C TYR A 7 7.161 -0.704 2.591 1.00 40.22 C ATOM 89 O TYR A 7 6.075 -0.553 2.031 1.00 0.25 O ATOM 90 CB TYR A 7 7.776 0.917 4.394 1.00 11.35 C ATOM 91 CG TYR A 7 6.540 1.776 4.545 1.00 51.33 C ATOM 92 CD1 TYR A 7 5.269 1.221 4.455 1.00 43.34 C ATOM 93 CD2 TYR A 7 6.644 3.142 4.778 1.00 2.43 C ATOM 94 CE1 TYR A 7 4.138 2.003 4.591 1.00 23.03 C ATOM 95 CE2 TYR A 7 5.518 3.930 4.917 1.00 73.41 C ATOM 96 CZ TYR A 7 4.267 3.355 4.822 1.00 53.05 C ATOM 97 OH TYR A 7 3.143 4.137 4.959 1.00 71.42 O ATOM 0 H TYR A 7 7.214 1.380 1.252 1.00 22.43 H new ATOM 0 HA TYR A 7 9.090 0.175 2.863 1.00 61.14 H new ATOM 0 HB2 TYR A 7 7.670 0.030 5.018 1.00 11.35 H new ATOM 0 HB3 TYR A 7 8.639 1.468 4.768 1.00 11.35 H new ATOM 0 HD1 TYR A 7 5.164 0.161 4.276 1.00 43.34 H new ATOM 0 HD2 TYR A 7 7.622 3.595 4.852 1.00 2.43 H new ATOM 0 HE1 TYR A 7 3.157 1.556 4.517 1.00 23.03 H new ATOM 0 HE2 TYR A 7 5.616 4.990 5.099 1.00 73.41 H new ATOM 0 HH TYR A 7 3.409 5.067 5.119 1.00 71.42 H new ATOM 107 N PRO A 8 7.635 -1.916 2.919 1.00 23.31 N ATOM 108 CA PRO A 8 6.901 -3.154 2.640 1.00 31.21 C ATOM 109 C PRO A 8 5.655 -3.298 3.506 1.00 0.50 C ATOM 110 O PRO A 8 5.692 -3.119 4.724 1.00 1.00 O ATOM 111 CB PRO A 8 7.916 -4.250 2.975 1.00 3.24 C ATOM 112 CG PRO A 8 8.837 -3.624 3.963 1.00 61.23 C ATOM 113 CD PRO A 8 8.921 -2.170 3.587 1.00 14.34 C ATOM 0 HA PRO A 8 6.537 -3.190 1.613 1.00 31.21 H new ATOM 0 HB2 PRO A 8 7.426 -5.129 3.393 1.00 3.24 H new ATOM 0 HB3 PRO A 8 8.453 -4.577 2.085 1.00 3.24 H new ATOM 0 HG2 PRO A 8 8.460 -3.743 4.979 1.00 61.23 H new ATOM 0 HG3 PRO A 8 9.821 -4.093 3.931 1.00 61.23 H new ATOM 0 HD2 PRO A 8 9.051 -1.535 4.463 1.00 14.34 H new ATOM 0 HD3 PRO A 8 9.764 -1.974 2.924 1.00 14.34 H new ATOM 121 N PRO A 9 4.524 -3.630 2.868 1.00 24.43 N ATOM 122 CA PRO A 9 4.467 -3.845 1.418 1.00 74.11 C ATOM 123 C PRO A 9 4.646 -2.550 0.633 1.00 41.44 C ATOM 124 O PRO A 9 4.026 -1.533 0.943 1.00 4.10 O ATOM 125 CB PRO A 9 3.062 -4.412 1.198 1.00 33.20 C ATOM 126 CG PRO A 9 2.262 -3.899 2.346 1.00 12.52 C ATOM 127 CD PRO A 9 3.212 -3.820 3.510 1.00 23.51 C ATOM 0 HA PRO A 9 5.266 -4.501 1.072 1.00 74.11 H new ATOM 0 HB2 PRO A 9 2.646 -4.081 0.246 1.00 33.20 H new ATOM 0 HB3 PRO A 9 3.073 -5.502 1.179 1.00 33.20 H new ATOM 0 HG2 PRO A 9 1.839 -2.920 2.120 1.00 12.52 H new ATOM 0 HG3 PRO A 9 1.427 -4.564 2.568 1.00 12.52 H new ATOM 0 HD2 PRO A 9 2.966 -2.991 4.174 1.00 23.51 H new ATOM 0 HD3 PRO A 9 3.187 -4.729 4.111 1.00 23.51 H new ATOM 135 N PHE A 10 5.500 -2.595 -0.385 1.00 23.31 N ATOM 136 CA PHE A 10 5.762 -1.425 -1.215 1.00 33.23 C ATOM 137 C PHE A 10 4.482 -0.936 -1.886 1.00 25.42 C ATOM 138 O PHE A 10 4.402 0.206 -2.339 1.00 20.43 O ATOM 139 CB PHE A 10 6.814 -1.752 -2.277 1.00 54.21 C ATOM 140 CG PHE A 10 8.186 -1.986 -1.709 1.00 21.24 C ATOM 141 CD1 PHE A 10 9.010 -0.919 -1.391 1.00 13.41 C ATOM 142 CD2 PHE A 10 8.649 -3.275 -1.493 1.00 73.12 C ATOM 143 CE1 PHE A 10 10.271 -1.133 -0.869 1.00 44.22 C ATOM 144 CE2 PHE A 10 9.910 -3.494 -0.972 1.00 10.43 C ATOM 145 CZ PHE A 10 10.722 -2.422 -0.658 1.00 62.22 C ATOM 0 H PHE A 10 6.022 -3.429 -0.655 1.00 23.31 H new ATOM 0 HA PHE A 10 6.140 -0.631 -0.571 1.00 33.23 H new ATOM 0 HB2 PHE A 10 6.501 -2.640 -2.826 1.00 54.21 H new ATOM 0 HB3 PHE A 10 6.861 -0.933 -2.995 1.00 54.21 H new ATOM 0 HD1 PHE A 10 8.663 0.091 -1.553 1.00 13.41 H new ATOM 0 HD2 PHE A 10 8.017 -4.117 -1.735 1.00 73.12 H new ATOM 0 HE1 PHE A 10 10.904 -0.293 -0.626 1.00 44.22 H new ATOM 0 HE2 PHE A 10 10.260 -4.503 -0.810 1.00 10.43 H new ATOM 0 HZ PHE A 10 11.707 -2.591 -0.249 1.00 62.22 H new ATOM 155 N PHE A 11 3.482 -1.809 -1.946 1.00 1.44 N ATOM 156 CA PHE A 11 2.205 -1.469 -2.563 1.00 73.31 C ATOM 157 C PHE A 11 1.062 -1.610 -1.562 1.00 50.54 C ATOM 158 O PHE A 11 0.869 -2.673 -0.970 1.00 25.42 O ATOM 159 CB PHE A 11 1.947 -2.361 -3.778 1.00 5.24 C ATOM 160 CG PHE A 11 2.303 -3.803 -3.549 1.00 32.44 C ATOM 161 CD1 PHE A 11 1.370 -4.687 -3.032 1.00 30.54 C ATOM 162 CD2 PHE A 11 3.570 -4.274 -3.851 1.00 50.14 C ATOM 163 CE1 PHE A 11 1.694 -6.014 -2.821 1.00 34.12 C ATOM 164 CE2 PHE A 11 3.900 -5.599 -3.642 1.00 11.14 C ATOM 165 CZ PHE A 11 2.961 -6.470 -3.125 1.00 13.43 C ATOM 0 H PHE A 11 3.531 -2.758 -1.575 1.00 1.44 H new ATOM 0 HA PHE A 11 2.253 -0.430 -2.888 1.00 73.31 H new ATOM 0 HB2 PHE A 11 0.894 -2.294 -4.051 1.00 5.24 H new ATOM 0 HB3 PHE A 11 2.521 -1.983 -4.624 1.00 5.24 H new ATOM 0 HD1 PHE A 11 0.378 -4.335 -2.791 1.00 30.54 H new ATOM 0 HD2 PHE A 11 4.309 -3.597 -4.255 1.00 50.14 H new ATOM 0 HE1 PHE A 11 0.957 -6.693 -2.419 1.00 34.12 H new ATOM 0 HE2 PHE A 11 4.891 -5.954 -3.883 1.00 11.14 H new ATOM 0 HZ PHE A 11 3.218 -7.506 -2.959 1.00 13.43 H new ATOM 175 N ASP A 12 0.309 -0.531 -1.376 1.00 2.32 N ATOM 176 CA ASP A 12 -0.815 -0.534 -0.447 1.00 4.01 C ATOM 177 C ASP A 12 -2.139 -0.627 -1.198 1.00 34.33 C ATOM 178 O ASP A 12 -2.284 -0.084 -2.294 1.00 10.43 O ATOM 179 CB ASP A 12 -0.792 0.726 0.418 1.00 52.42 C ATOM 180 CG ASP A 12 -1.393 0.497 1.791 1.00 32.21 C ATOM 181 OD1 ASP A 12 -2.425 -0.201 1.877 1.00 52.14 O ATOM 182 OD2 ASP A 12 -0.833 1.017 2.779 1.00 73.30 O ATOM 0 H ASP A 12 0.457 0.357 -1.856 1.00 2.32 H new ATOM 0 HA ASP A 12 -0.721 -1.408 0.197 1.00 4.01 H new ATOM 0 HB2 ASP A 12 0.237 1.069 0.528 1.00 52.42 H new ATOM 0 HB3 ASP A 12 -1.341 1.520 -0.088 1.00 52.42 H new