USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 77 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot -43:sc= -0.0256 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 3 -0.804 4.541 0.102 1.00 0.00 N ATOM 19 CA CYS A 3 -0.961 3.857 1.418 1.00 0.00 C ATOM 20 C CYS A 3 -2.420 3.912 1.874 1.00 0.00 C ATOM 21 O CYS A 3 -2.731 4.431 2.928 1.00 0.00 O ATOM 22 CB CYS A 3 -0.078 4.648 2.378 1.00 0.00 C ATOM 23 SG CYS A 3 0.849 3.493 3.413 1.00 0.00 S ATOM 0 HA CYS A 3 -0.681 2.805 1.371 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.607 5.286 1.820 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.689 5.303 2.999 1.00 0.00 H new ATOM 28 N SER A 4 -3.315 3.389 1.086 1.00 0.00 N ATOM 29 CA SER A 4 -4.755 3.419 1.474 1.00 0.00 C ATOM 30 C SER A 4 -5.332 1.999 1.532 1.00 0.00 C ATOM 31 O SER A 4 -6.016 1.639 2.470 1.00 0.00 O ATOM 32 CB SER A 4 -5.437 4.234 0.374 1.00 0.00 C ATOM 33 OG SER A 4 -6.578 3.529 -0.099 1.00 0.00 O ATOM 0 H SER A 4 -3.115 2.942 0.191 1.00 0.00 H new ATOM 0 HA SER A 4 -4.905 3.853 2.463 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.733 5.210 0.760 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.741 4.413 -0.446 1.00 0.00 H new ATOM 0 HG SER A 4 -7.017 4.051 -0.803 1.00 0.00 H new ATOM 39 N ASP A 5 -5.069 1.193 0.539 1.00 0.00 N ATOM 40 CA ASP A 5 -5.612 -0.200 0.548 1.00 0.00 C ATOM 41 C ASP A 5 -4.486 -1.230 0.616 1.00 0.00 C ATOM 42 O ASP A 5 -3.321 -0.899 0.502 1.00 0.00 O ATOM 43 CB ASP A 5 -6.406 -0.369 -0.757 1.00 0.00 C ATOM 44 CG ASP A 5 -5.840 0.532 -1.860 1.00 0.00 C ATOM 45 OD1 ASP A 5 -4.632 0.542 -2.028 1.00 0.00 O ATOM 46 OD2 ASP A 5 -6.625 1.197 -2.514 1.00 0.00 O ATOM 0 H ASP A 5 -4.505 1.435 -0.275 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.242 -0.359 1.423 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.370 -1.410 -1.078 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -7.454 -0.125 -0.584 1.00 0.00 H new ATOM 51 N PRO A 6 -4.893 -2.453 0.813 1.00 0.00 N ATOM 52 CA PRO A 6 -3.937 -3.579 0.914 1.00 0.00 C ATOM 53 C PRO A 6 -3.456 -4.013 -0.475 1.00 0.00 C ATOM 54 O PRO A 6 -2.788 -5.016 -0.622 1.00 0.00 O ATOM 55 CB PRO A 6 -4.764 -4.684 1.563 1.00 0.00 C ATOM 56 CG PRO A 6 -6.187 -4.370 1.216 1.00 0.00 C ATOM 57 CD PRO A 6 -6.283 -2.891 0.964 1.00 0.00 C ATOM 0 HA PRO A 6 -3.039 -3.325 1.478 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.475 -5.665 1.186 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.617 -4.702 2.643 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.497 -4.929 0.333 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.852 -4.663 2.028 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.866 -2.678 0.068 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.773 -2.378 1.792 1.00 0.00 H new ATOM 65 N ARG A 7 -3.795 -3.274 -1.497 1.00 0.00 N ATOM 66 CA ARG A 7 -3.360 -3.665 -2.869 1.00 0.00 C ATOM 67 C ARG A 7 -2.350 -2.657 -3.432 1.00 0.00 C ATOM 68 O ARG A 7 -1.853 -2.817 -4.529 1.00 0.00 O ATOM 69 CB ARG A 7 -4.643 -3.663 -3.704 1.00 0.00 C ATOM 70 CG ARG A 7 -5.050 -2.221 -4.014 1.00 0.00 C ATOM 71 CD ARG A 7 -6.552 -2.162 -4.303 1.00 0.00 C ATOM 72 NE ARG A 7 -6.656 -1.560 -5.662 1.00 0.00 N ATOM 73 CZ ARG A 7 -7.806 -1.535 -6.282 1.00 0.00 C ATOM 74 NH1 ARG A 7 -8.867 -2.046 -5.720 1.00 0.00 N ATOM 75 NH2 ARG A 7 -7.892 -1.001 -7.470 1.00 0.00 N ATOM 0 H ARG A 7 -4.351 -2.421 -1.442 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.863 -4.635 -2.877 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.487 -4.215 -4.631 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.442 -4.169 -3.163 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.806 -1.574 -3.171 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.489 -1.851 -4.872 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.999 -3.156 -4.275 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.074 -1.557 -3.562 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.828 -1.167 -6.109 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.801 -2.467 -4.793 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.763 -2.024 -6.207 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.063 -0.605 -7.912 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.788 -0.980 -7.956 1.00 0.00 H new ATOM 89 N CYS A 8 -2.046 -1.617 -2.702 1.00 0.00 N ATOM 90 CA CYS A 8 -1.075 -0.611 -3.224 1.00 0.00 C ATOM 91 C CYS A 8 -0.193 -0.066 -2.096 1.00 0.00 C ATOM 92 O CYS A 8 0.531 0.892 -2.276 1.00 0.00 O ATOM 93 CB CYS A 8 -1.942 0.501 -3.812 1.00 0.00 C ATOM 94 SG CYS A 8 -0.966 1.472 -4.988 1.00 0.00 S ATOM 0 H CYS A 8 -2.424 -1.421 -1.775 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.399 -1.042 -3.962 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.811 0.073 -4.311 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.316 1.144 -3.016 1.00 0.00 H new ATOM 0 HG CYS A 8 0.215 1.694 -4.492 1.00 0.00 H new ATOM 99 N ARG A 9 -0.238 -0.667 -0.939 1.00 0.00 N ATOM 100 CA ARG A 9 0.612 -0.170 0.183 1.00 0.00 C ATOM 101 C ARG A 9 1.989 -0.844 0.137 1.00 0.00 C ATOM 102 O ARG A 9 2.597 -1.112 1.154 1.00 0.00 O ATOM 103 CB ARG A 9 -0.142 -0.546 1.462 1.00 0.00 C ATOM 104 CG ARG A 9 0.056 -2.034 1.772 1.00 0.00 C ATOM 105 CD ARG A 9 -0.908 -2.457 2.885 1.00 0.00 C ATOM 106 NE ARG A 9 -0.040 -2.995 3.969 1.00 0.00 N ATOM 107 CZ ARG A 9 0.551 -2.185 4.808 1.00 0.00 C ATOM 108 NH1 ARG A 9 0.391 -0.893 4.702 1.00 0.00 N ATOM 109 NH2 ARG A 9 1.299 -2.669 5.760 1.00 0.00 N ATOM 0 H ARG A 9 -0.821 -1.475 -0.721 1.00 0.00 H new ATOM 0 HA ARG A 9 0.785 0.905 0.127 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.216 0.058 2.296 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.204 -0.329 1.345 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.122 -2.630 0.877 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.086 -2.219 2.078 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.499 -1.611 3.237 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.611 -3.212 2.532 1.00 0.00 H new ATOM 0 HE ARG A 9 0.094 -4.002 4.057 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.198 -0.511 3.962 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.855 -0.266 5.360 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.422 -3.678 5.849 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.761 -2.039 6.416 1.00 0.00 H new ATOM 123 N TRP A 10 2.483 -1.117 -1.042 1.00 0.00 N ATOM 124 CA TRP A 10 3.816 -1.772 -1.166 1.00 0.00 C ATOM 125 C TRP A 10 4.925 -0.824 -0.704 1.00 0.00 C ATOM 126 O TRP A 10 5.595 -1.066 0.280 1.00 0.00 O ATOM 127 CB TRP A 10 3.967 -2.076 -2.657 1.00 0.00 C ATOM 128 CG TRP A 10 3.098 -3.237 -3.021 1.00 0.00 C ATOM 129 CD1 TRP A 10 1.767 -3.313 -2.794 1.00 0.00 C ATOM 130 CD2 TRP A 10 3.476 -4.486 -3.669 1.00 0.00 C ATOM 131 NE1 TRP A 10 1.301 -4.527 -3.265 1.00 0.00 N ATOM 132 CE2 TRP A 10 2.317 -5.286 -3.813 1.00 0.00 C ATOM 133 CE3 TRP A 10 4.698 -4.997 -4.140 1.00 0.00 C ATOM 134 CZ2 TRP A 10 2.370 -6.548 -4.407 1.00 0.00 C ATOM 135 CZ3 TRP A 10 4.756 -6.267 -4.738 1.00 0.00 C ATOM 136 CH2 TRP A 10 3.593 -7.040 -4.871 1.00 0.00 C ATOM 0 H TRP A 10 2.018 -0.913 -1.927 1.00 0.00 H new ATOM 0 HA TRP A 10 3.890 -2.669 -0.551 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.690 -1.202 -3.247 1.00 0.00 H new ATOM 0 HB3 TRP A 10 5.008 -2.301 -2.889 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.166 -2.550 -2.322 1.00 0.00 H new ATOM 0 HE1 TRP A 10 0.327 -4.825 -3.214 1.00 0.00 H new ATOM 0 HE3 TRP A 10 5.599 -4.409 -4.041 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 1.472 -7.140 -4.507 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.700 -6.650 -5.097 1.00 0.00 H new ATOM 0 HH2 TRP A 10 3.643 -8.015 -5.332 1.00 0.00 H new ATOM 147 N ARG A 11 5.121 0.252 -1.411 1.00 0.00 N ATOM 148 CA ARG A 11 6.185 1.221 -1.024 1.00 0.00 C ATOM 149 C ARG A 11 5.622 2.255 -0.048 1.00 0.00 C ATOM 150 O ARG A 11 5.842 3.442 -0.186 1.00 0.00 O ATOM 151 CB ARG A 11 6.612 1.887 -2.334 1.00 0.00 C ATOM 152 CG ARG A 11 5.422 2.627 -2.949 1.00 0.00 C ATOM 153 CD ARG A 11 5.453 2.463 -4.471 1.00 0.00 C ATOM 154 NE ARG A 11 5.063 1.048 -4.724 1.00 0.00 N ATOM 155 CZ ARG A 11 4.974 0.603 -5.948 1.00 0.00 C ATOM 156 NH1 ARG A 11 5.231 1.395 -6.954 1.00 0.00 N ATOM 157 NH2 ARG A 11 4.629 -0.637 -6.166 1.00 0.00 N ATOM 0 H ARG A 11 4.589 0.504 -2.244 1.00 0.00 H new ATOM 0 HA ARG A 11 7.025 0.739 -0.524 1.00 0.00 H new ATOM 0 HB2 ARG A 11 7.430 2.584 -2.149 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.985 1.136 -3.030 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.488 2.233 -2.549 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.461 3.684 -2.685 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.762 3.153 -4.955 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.446 2.674 -4.869 1.00 0.00 H new ATOM 0 HE ARG A 11 4.865 0.426 -3.940 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.502 2.364 -6.784 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.161 1.045 -7.909 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.429 -1.256 -5.381 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.559 -0.986 -7.122 1.00 0.00 H new ATOM 171 N CYS A 12 4.896 1.808 0.938 1.00 0.00 N ATOM 172 CA CYS A 12 4.312 2.755 1.929 1.00 0.00 C ATOM 173 C CYS A 12 5.406 3.307 2.845 1.00 0.00 C ATOM 174 O CYS A 12 5.469 2.987 4.015 1.00 0.00 O ATOM 175 CB CYS A 12 3.315 1.919 2.728 1.00 0.00 C ATOM 176 SG CYS A 12 1.653 2.195 2.091 1.00 0.00 S ATOM 0 H CYS A 12 4.681 0.824 1.101 1.00 0.00 H new ATOM 0 HA CYS A 12 3.838 3.613 1.452 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.572 0.862 2.658 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.361 2.189 3.783 1.00 0.00 H new