USER MOD reduce.3.24.130724 H: found=0, std=0, add=85, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 86 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 53:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 44 N ARG A 4 13.132 11.365 -5.716 1.00 0.00 N ATOM 45 CA ARG A 4 13.474 11.633 -4.323 1.00 0.00 C ATOM 46 C ARG A 4 12.338 11.229 -3.393 1.00 0.00 C ATOM 47 O ARG A 4 12.544 11.001 -2.201 1.00 0.00 O ATOM 48 CB ARG A 4 13.809 13.113 -4.129 1.00 0.00 C ATOM 49 CG ARG A 4 12.749 14.054 -4.679 1.00 0.00 C ATOM 50 CD ARG A 4 13.032 15.498 -4.295 1.00 0.00 C ATOM 51 NE ARG A 4 12.132 16.430 -4.969 1.00 0.00 N ATOM 52 CZ ARG A 4 10.842 16.565 -4.667 1.00 0.00 C ATOM 53 NH1 ARG A 4 10.299 15.830 -3.704 1.00 0.00 N ATOM 54 NH2 ARG A 4 10.094 17.436 -5.330 1.00 0.00 N ATOM 0 HA ARG A 4 14.351 11.036 -4.073 1.00 0.00 H new ATOM 0 HB2 ARG A 4 13.942 13.311 -3.065 1.00 0.00 H new ATOM 0 HB3 ARG A 4 14.761 13.328 -4.614 1.00 0.00 H new ATOM 0 HG2 ARG A 4 12.711 13.966 -5.765 1.00 0.00 H new ATOM 0 HG3 ARG A 4 11.770 13.761 -4.301 1.00 0.00 H new ATOM 0 HD2 ARG A 4 12.931 15.613 -3.216 1.00 0.00 H new ATOM 0 HD3 ARG A 4 14.064 15.744 -4.546 1.00 0.00 H new ATOM 0 HE ARG A 4 12.514 17.012 -5.715 1.00 0.00 H new ATOM 0 HH11 ARG A 4 10.870 15.158 -3.192 1.00 0.00 H new ATOM 0 HH12 ARG A 4 9.310 15.937 -3.477 1.00 0.00 H new ATOM 0 HH21 ARG A 4 10.507 18.002 -6.071 1.00 0.00 H new ATOM 0 HH22 ARG A 4 9.106 17.540 -5.099 1.00 0.00 H new ATOM 68 N GLY A 5 11.140 11.138 -3.950 1.00 0.00 N ATOM 69 CA GLY A 5 9.982 10.757 -3.171 1.00 0.00 C ATOM 70 C GLY A 5 9.962 9.274 -2.863 1.00 0.00 C ATOM 71 O GLY A 5 9.452 8.854 -1.824 1.00 0.00 O ATOM 0 H GLY A 5 10.949 11.323 -4.935 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.973 11.320 -2.238 1.00 0.00 H new ATOM 0 HA3 GLY A 5 9.076 11.026 -3.715 1.00 0.00 H new ATOM 75 N PHE A 6 10.521 8.479 -3.771 1.00 0.00 N ATOM 76 CA PHE A 6 10.570 7.033 -3.594 1.00 0.00 C ATOM 77 C PHE A 6 11.589 6.647 -2.528 1.00 0.00 C ATOM 78 O PHE A 6 11.481 5.591 -1.904 1.00 0.00 O ATOM 79 CB PHE A 6 10.912 6.348 -4.919 1.00 0.00 C ATOM 80 CG PHE A 6 10.118 5.098 -5.171 1.00 0.00 C ATOM 81 CD1 PHE A 6 10.250 4.000 -4.338 1.00 0.00 C ATOM 82 CD2 PHE A 6 9.241 5.023 -6.241 1.00 0.00 C ATOM 83 CE1 PHE A 6 9.520 2.848 -4.566 1.00 0.00 C ATOM 84 CE2 PHE A 6 8.508 3.875 -6.475 1.00 0.00 C ATOM 85 CZ PHE A 6 8.648 2.785 -5.636 1.00 0.00 C ATOM 0 H PHE A 6 10.946 8.813 -4.636 1.00 0.00 H new ATOM 0 HA PHE A 6 9.586 6.699 -3.264 1.00 0.00 H new ATOM 0 HB2 PHE A 6 10.740 7.049 -5.736 1.00 0.00 H new ATOM 0 HB3 PHE A 6 11.974 6.102 -4.928 1.00 0.00 H new ATOM 0 HD1 PHE A 6 10.931 4.044 -3.501 1.00 0.00 H new ATOM 0 HD2 PHE A 6 9.129 5.871 -6.900 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.631 1.998 -3.909 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.827 3.829 -7.312 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.077 1.886 -5.817 1.00 0.00 H new ATOM 95 N SER A 7 12.574 7.513 -2.322 1.00 0.00 N ATOM 96 CA SER A 7 13.611 7.268 -1.328 1.00 0.00 C ATOM 97 C SER A 7 13.104 7.602 0.071 1.00 0.00 C ATOM 98 O SER A 7 13.045 6.735 0.943 1.00 0.00 O ATOM 99 CB SER A 7 14.859 8.097 -1.643 1.00 0.00 C ATOM 100 OG SER A 7 16.040 7.389 -1.309 1.00 0.00 O ATOM 0 H SER A 7 12.676 8.391 -2.830 1.00 0.00 H new ATOM 0 HA SER A 7 13.872 6.210 -1.362 1.00 0.00 H new ATOM 0 HB2 SER A 7 14.872 8.352 -2.703 1.00 0.00 H new ATOM 0 HB3 SER A 7 14.825 9.035 -1.090 1.00 0.00 H new ATOM 0 HG SER A 7 16.823 7.939 -1.521 1.00 0.00 H new ATOM 106 N CYS A 8 12.730 8.861 0.275 1.00 0.00 N ATOM 107 CA CYS A 8 12.218 9.306 1.565 1.00 0.00 C ATOM 108 C CYS A 8 10.985 8.499 1.962 1.00 0.00 C ATOM 109 O CYS A 8 10.677 8.354 3.145 1.00 0.00 O ATOM 110 CB CYS A 8 11.877 10.796 1.518 1.00 0.00 C ATOM 111 SG CYS A 8 12.244 11.686 3.048 1.00 0.00 S ATOM 0 H CYS A 8 12.772 9.591 -0.437 1.00 0.00 H new ATOM 0 HA CYS A 8 12.994 9.146 2.314 1.00 0.00 H new ATOM 0 HB2 CYS A 8 12.429 11.258 0.700 1.00 0.00 H new ATOM 0 HB3 CYS A 8 10.817 10.908 1.290 1.00 0.00 H new ATOM 0 HG CYS A 8 11.923 12.938 2.909 1.00 0.00 H new ATOM 117 N LEU A 9 10.285 7.973 0.960 1.00 0.00 N ATOM 118 CA LEU A 9 9.089 7.176 1.196 1.00 0.00 C ATOM 119 C LEU A 9 9.464 5.752 1.591 1.00 0.00 C ATOM 120 O LEU A 9 8.946 5.209 2.566 1.00 0.00 O ATOM 121 CB LEU A 9 8.211 7.159 -0.059 1.00 0.00 C ATOM 122 CG LEU A 9 6.994 6.234 0.007 1.00 0.00 C ATOM 123 CD1 LEU A 9 5.881 6.755 -0.889 1.00 0.00 C ATOM 124 CD2 LEU A 9 7.380 4.818 -0.390 1.00 0.00 C ATOM 0 H LEU A 9 10.528 8.086 -0.024 1.00 0.00 H new ATOM 0 HA LEU A 9 8.529 7.627 2.015 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.865 8.174 -0.254 1.00 0.00 H new ATOM 0 HB3 LEU A 9 8.826 6.863 -0.909 1.00 0.00 H new ATOM 0 HG LEU A 9 6.629 6.216 1.034 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.023 6.085 -0.830 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.586 7.752 -0.561 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.235 6.802 -1.919 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.503 4.173 -0.337 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.769 4.819 -1.408 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.145 4.445 0.291 1.00 0.00 H new ATOM 136 N LEU A 10 10.375 5.155 0.827 1.00 0.00 N ATOM 137 CA LEU A 10 10.825 3.796 1.098 1.00 0.00 C ATOM 138 C LEU A 10 11.586 3.735 2.417 1.00 0.00 C ATOM 139 O LEU A 10 11.465 2.770 3.171 1.00 0.00 O ATOM 140 CB LEU A 10 11.707 3.291 -0.045 1.00 0.00 C ATOM 141 CG LEU A 10 12.372 1.934 0.195 1.00 0.00 C ATOM 142 CD1 LEU A 10 12.526 1.176 -1.115 1.00 0.00 C ATOM 143 CD2 LEU A 10 13.723 2.115 0.870 1.00 0.00 C ATOM 0 H LEU A 10 10.815 5.592 0.017 1.00 0.00 H new ATOM 0 HA LEU A 10 9.948 3.153 1.176 1.00 0.00 H new ATOM 0 HB2 LEU A 10 11.101 3.226 -0.949 1.00 0.00 H new ATOM 0 HB3 LEU A 10 12.485 4.030 -0.236 1.00 0.00 H new ATOM 0 HG LEU A 10 11.733 1.349 0.856 1.00 0.00 H new ATOM 0 HD11 LEU A 10 13.001 0.213 -0.925 1.00 0.00 H new ATOM 0 HD12 LEU A 10 11.544 1.015 -1.560 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.144 1.756 -1.801 1.00 0.00 H new ATOM 0 HD21 LEU A 10 14.182 1.140 1.033 1.00 0.00 H new ATOM 0 HD22 LEU A 10 14.370 2.718 0.233 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.587 2.617 1.828 1.00 0.00 H new ATOM 155 N LEU A 11 12.364 4.777 2.694 1.00 0.00 N ATOM 156 CA LEU A 11 13.138 4.845 3.928 1.00 0.00 C ATOM 157 C LEU A 11 12.221 4.713 5.140 1.00 0.00 C ATOM 158 O LEU A 11 12.620 4.191 6.181 1.00 0.00 O ATOM 159 CB LEU A 11 13.915 6.163 3.999 1.00 0.00 C ATOM 160 CG LEU A 11 15.348 6.099 3.469 1.00 0.00 C ATOM 161 CD1 LEU A 11 16.200 5.192 4.343 1.00 0.00 C ATOM 162 CD2 LEU A 11 15.362 5.617 2.026 1.00 0.00 C ATOM 0 H LEU A 11 12.475 5.585 2.081 1.00 0.00 H new ATOM 0 HA LEU A 11 13.848 4.018 3.934 1.00 0.00 H new ATOM 0 HB2 LEU A 11 13.369 6.920 3.436 1.00 0.00 H new ATOM 0 HB3 LEU A 11 13.942 6.496 5.037 1.00 0.00 H new ATOM 0 HG LEU A 11 15.771 7.103 3.500 1.00 0.00 H new ATOM 0 HD11 LEU A 11 17.216 5.159 3.951 1.00 0.00 H new ATOM 0 HD12 LEU A 11 16.217 5.579 5.362 1.00 0.00 H new ATOM 0 HD13 LEU A 11 15.778 4.187 4.344 1.00 0.00 H new ATOM 0 HD21 LEU A 11 16.390 5.578 1.665 1.00 0.00 H new ATOM 0 HD22 LEU A 11 14.920 4.622 1.970 1.00 0.00 H new ATOM 0 HD23 LEU A 11 14.786 6.305 1.407 1.00 0.00 H new ATOM 174 N LEU A 12 10.987 5.183 4.989 1.00 0.00 N ATOM 175 CA LEU A 12 10.004 5.114 6.063 1.00 0.00 C ATOM 176 C LEU A 12 9.062 3.930 5.858 1.00 0.00 C ATOM 177 O LEU A 12 8.527 3.377 6.818 1.00 0.00 O ATOM 178 CB LEU A 12 9.200 6.414 6.134 1.00 0.00 C ATOM 179 CG LEU A 12 8.141 6.462 7.236 1.00 0.00 C ATOM 180 CD1 LEU A 12 8.793 6.682 8.593 1.00 0.00 C ATOM 181 CD2 LEU A 12 7.122 7.553 6.948 1.00 0.00 C ATOM 0 H LEU A 12 10.644 5.616 4.132 1.00 0.00 H new ATOM 0 HA LEU A 12 10.538 4.976 7.003 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.892 7.243 6.280 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.710 6.573 5.173 1.00 0.00 H new ATOM 0 HG LEU A 12 7.621 5.504 7.257 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.024 6.713 9.365 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.484 5.865 8.802 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.339 7.625 8.586 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.376 7.573 7.742 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.626 8.518 6.900 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.632 7.351 5.995 1.00 0.00 H new ATOM 193 N THR A 13 8.866 3.547 4.599 1.00 0.00 N ATOM 194 CA THR A 13 7.991 2.429 4.267 1.00 0.00 C ATOM 195 C THR A 13 8.659 1.099 4.600 1.00 0.00 C ATOM 196 O THR A 13 7.989 0.125 4.943 1.00 0.00 O ATOM 197 CB THR A 13 7.617 2.470 2.783 1.00 0.00 C ATOM 198 OG1 THR A 13 6.970 3.706 2.458 1.00 0.00 O ATOM 199 CG2 THR A 13 6.694 1.321 2.437 1.00 0.00 C ATOM 0 H THR A 13 9.302 3.995 3.793 1.00 0.00 H new ATOM 0 HA THR A 13 7.084 2.519 4.865 1.00 0.00 H new ATOM 0 HB THR A 13 8.537 2.383 2.205 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.525 4.455 2.761 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.438 1.366 1.378 1.00 0.00 H new ATOM 0 HG22 THR A 13 7.194 0.376 2.650 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.784 1.393 3.033 1.00 0.00 H new