USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 80 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 SER OG : rot 180:sc= 0.465 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 169:sc= 0 (180deg=-0.178) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 5 -2.596 6.189 -4.894 1.00 0.00 N ATOM 72 CA GLU A 5 -3.925 6.788 -4.916 1.00 0.00 C ATOM 73 C GLU A 5 -4.990 5.769 -4.496 1.00 0.00 C ATOM 74 O GLU A 5 -5.998 6.147 -3.901 1.00 0.00 O ATOM 75 CB GLU A 5 -4.212 7.407 -6.292 1.00 0.00 C ATOM 76 CG GLU A 5 -4.202 6.394 -7.443 1.00 0.00 C ATOM 77 CD GLU A 5 -4.460 7.079 -8.781 1.00 0.00 C ATOM 78 OE1 GLU A 5 -3.462 7.496 -9.408 1.00 0.00 O ATOM 79 OE2 GLU A 5 -5.650 7.174 -9.152 1.00 0.00 O ATOM 0 HA GLU A 5 -3.961 7.597 -4.186 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.184 7.899 -6.263 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.470 8.179 -6.494 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.240 5.882 -7.473 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.963 5.633 -7.268 1.00 0.00 H new ATOM 86 N SER A 6 -4.766 4.481 -4.792 1.00 0.00 N ATOM 87 CA SER A 6 -5.635 3.384 -4.391 1.00 0.00 C ATOM 88 C SER A 6 -4.845 2.076 -4.391 1.00 0.00 C ATOM 89 O SER A 6 -3.763 2.000 -4.973 1.00 0.00 O ATOM 90 CB SER A 6 -6.840 3.287 -5.337 1.00 0.00 C ATOM 91 OG SER A 6 -6.419 2.968 -6.647 1.00 0.00 O ATOM 0 H SER A 6 -3.955 4.174 -5.329 1.00 0.00 H new ATOM 0 HA SER A 6 -6.007 3.571 -3.384 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.532 2.526 -4.976 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.381 4.233 -5.343 1.00 0.00 H new ATOM 0 HG SER A 6 -7.200 2.908 -7.236 1.00 0.00 H new ATOM 97 N VAL A 7 -5.408 1.039 -3.759 1.00 0.00 N ATOM 98 CA VAL A 7 -4.847 -0.306 -3.770 1.00 0.00 C ATOM 99 C VAL A 7 -4.809 -0.865 -5.196 1.00 0.00 C ATOM 100 O VAL A 7 -3.848 -1.534 -5.564 1.00 0.00 O ATOM 101 CB VAL A 7 -5.606 -1.234 -2.802 1.00 0.00 C ATOM 102 CG1 VAL A 7 -5.479 -0.726 -1.360 1.00 0.00 C ATOM 103 CG2 VAL A 7 -7.091 -1.410 -3.154 1.00 0.00 C ATOM 0 H VAL A 7 -6.272 1.117 -3.223 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.818 -0.253 -3.414 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.138 -2.213 -2.901 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.021 -1.393 -0.690 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.427 -0.701 -1.074 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -5.898 0.278 -1.290 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.560 -2.076 -2.430 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.588 -0.440 -3.131 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.180 -1.839 -4.152 1.00 0.00 H new ATOM 113 N ALA A 8 -5.836 -0.567 -6.003 1.00 0.00 N ATOM 114 CA ALA A 8 -5.899 -0.960 -7.402 1.00 0.00 C ATOM 115 C ALA A 8 -4.761 -0.317 -8.190 1.00 0.00 C ATOM 116 O ALA A 8 -4.012 -1.022 -8.863 1.00 0.00 O ATOM 117 CB ALA A 8 -7.265 -0.589 -7.984 1.00 0.00 C ATOM 0 H ALA A 8 -6.652 -0.040 -5.691 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.779 -2.041 -7.478 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.307 -0.886 -9.032 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -8.049 -1.105 -7.429 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.414 0.488 -7.906 1.00 0.00 H new ATOM 123 N ALA A 9 -4.621 1.011 -8.086 1.00 0.00 N ATOM 124 CA ALA A 9 -3.551 1.742 -8.747 1.00 0.00 C ATOM 125 C ALA A 9 -2.190 1.161 -8.372 1.00 0.00 C ATOM 126 O ALA A 9 -1.413 0.830 -9.261 1.00 0.00 O ATOM 127 CB ALA A 9 -3.632 3.229 -8.400 1.00 0.00 C ATOM 0 H ALA A 9 -5.249 1.601 -7.540 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.671 1.638 -9.825 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.825 3.764 -8.901 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.592 3.628 -8.729 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.537 3.357 -7.322 1.00 0.00 H new ATOM 133 N LEU A 10 -1.927 1.006 -7.068 1.00 0.00 N ATOM 134 CA LEU A 10 -0.697 0.430 -6.537 1.00 0.00 C ATOM 135 C LEU A 10 -0.410 -0.930 -7.178 1.00 0.00 C ATOM 136 O LEU A 10 0.638 -1.095 -7.799 1.00 0.00 O ATOM 137 CB LEU A 10 -0.801 0.382 -5.001 1.00 0.00 C ATOM 138 CG LEU A 10 0.400 -0.190 -4.223 1.00 0.00 C ATOM 139 CD1 LEU A 10 0.358 -1.718 -4.115 1.00 0.00 C ATOM 140 CD2 LEU A 10 1.759 0.276 -4.758 1.00 0.00 C ATOM 0 H LEU A 10 -2.584 1.286 -6.340 1.00 0.00 H new ATOM 0 HA LEU A 10 0.161 1.052 -6.791 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.980 1.396 -4.644 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.681 -0.207 -4.742 1.00 0.00 H new ATOM 0 HG LEU A 10 0.298 0.223 -3.219 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.227 -2.067 -3.558 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.552 -2.021 -3.596 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.368 -2.154 -5.114 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.556 -0.167 -4.161 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.867 -0.036 -5.797 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.821 1.363 -4.697 1.00 0.00 H new ATOM 152 N ARG A 11 -1.338 -1.887 -7.046 1.00 0.00 N ATOM 153 CA ARG A 11 -1.190 -3.244 -7.561 1.00 0.00 C ATOM 154 C ARG A 11 -0.850 -3.246 -9.051 1.00 0.00 C ATOM 155 O ARG A 11 0.207 -3.738 -9.441 1.00 0.00 O ATOM 156 CB ARG A 11 -2.469 -4.047 -7.287 1.00 0.00 C ATOM 157 CG ARG A 11 -2.493 -4.538 -5.836 1.00 0.00 C ATOM 158 CD ARG A 11 -3.724 -5.397 -5.530 1.00 0.00 C ATOM 159 NE ARG A 11 -4.975 -4.627 -5.593 1.00 0.00 N ATOM 160 CZ ARG A 11 -5.882 -4.668 -6.585 1.00 0.00 C ATOM 161 NH1 ARG A 11 -5.621 -5.284 -7.747 1.00 0.00 N ATOM 162 NH2 ARG A 11 -7.072 -4.079 -6.408 1.00 0.00 N ATOM 0 H ARG A 11 -2.226 -1.732 -6.569 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.357 -3.718 -7.042 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.344 -3.427 -7.482 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.524 -4.898 -7.966 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.591 -5.116 -5.636 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.476 -3.680 -5.165 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.773 -6.223 -6.240 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.620 -5.835 -4.537 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.174 -4.003 -4.811 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.718 -5.735 -7.894 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.325 -5.302 -8.484 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.281 -3.607 -5.529 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.769 -4.103 -7.153 1.00 0.00 H new ATOM 176 N ARG A 12 -1.741 -2.694 -9.880 1.00 0.00 N ATOM 177 CA ARG A 12 -1.576 -2.680 -11.327 1.00 0.00 C ATOM 178 C ARG A 12 -0.281 -1.973 -11.741 1.00 0.00 C ATOM 179 O ARG A 12 0.399 -2.431 -12.656 1.00 0.00 O ATOM 180 CB ARG A 12 -2.806 -2.052 -11.997 1.00 0.00 C ATOM 181 CG ARG A 12 -4.123 -2.784 -11.685 1.00 0.00 C ATOM 182 CD ARG A 12 -4.147 -4.231 -12.189 1.00 0.00 C ATOM 183 NE ARG A 12 -5.435 -4.875 -11.898 1.00 0.00 N ATOM 184 CZ ARG A 12 -6.567 -4.707 -12.602 1.00 0.00 C ATOM 185 NH1 ARG A 12 -6.607 -3.893 -13.666 1.00 0.00 N ATOM 186 NH2 ARG A 12 -7.675 -5.365 -12.234 1.00 0.00 N ATOM 0 H ARG A 12 -2.599 -2.244 -9.560 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.493 -3.711 -11.671 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.893 -1.014 -11.676 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.654 -2.040 -13.076 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.287 -2.779 -10.607 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.951 -2.236 -12.135 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.964 -4.247 -13.263 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.341 -4.795 -11.720 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.473 -5.502 -11.094 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.769 -3.388 -13.954 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.476 -3.778 -14.188 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.654 -5.987 -11.426 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.539 -5.244 -12.762 1.00 0.00 H new ATOM 200 N CYS A 13 0.066 -0.871 -11.067 1.00 0.00 N ATOM 201 CA CYS A 13 1.278 -0.109 -11.329 1.00 0.00 C ATOM 202 C CYS A 13 2.541 -0.941 -11.091 1.00 0.00 C ATOM 203 O CYS A 13 3.419 -0.946 -11.953 1.00 0.00 O ATOM 204 CB CYS A 13 1.262 1.168 -10.487 1.00 0.00 C ATOM 205 SG CYS A 13 2.750 2.191 -10.517 1.00 0.00 S ATOM 0 H CYS A 13 -0.501 -0.483 -10.313 1.00 0.00 H new ATOM 0 HA CYS A 13 1.300 0.167 -12.383 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.423 1.781 -10.818 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.064 0.889 -9.452 1.00 0.00 H new ATOM 0 HG CYS A 13 2.576 3.232 -9.758 1.00 0.00 H new ATOM 210 N MET A 14 2.653 -1.636 -9.948 1.00 0.00 N ATOM 211 CA MET A 14 3.831 -2.456 -9.674 1.00 0.00 C ATOM 212 C MET A 14 3.913 -3.669 -10.608 1.00 0.00 C ATOM 213 O MET A 14 5.013 -4.066 -10.987 1.00 0.00 O ATOM 214 CB MET A 14 3.957 -2.840 -8.191 1.00 0.00 C ATOM 215 CG MET A 14 2.853 -3.757 -7.655 1.00 0.00 C ATOM 216 SD MET A 14 3.218 -4.573 -6.077 1.00 0.00 S ATOM 217 CE MET A 14 3.744 -3.159 -5.074 1.00 0.00 C ATOM 0 H MET A 14 1.949 -1.644 -9.210 1.00 0.00 H new ATOM 0 HA MET A 14 4.700 -1.835 -9.892 1.00 0.00 H new ATOM 0 HB2 MET A 14 4.919 -3.331 -8.040 1.00 0.00 H new ATOM 0 HB3 MET A 14 3.968 -1.927 -7.596 1.00 0.00 H new ATOM 0 HG2 MET A 14 1.941 -3.171 -7.539 1.00 0.00 H new ATOM 0 HG3 MET A 14 2.646 -4.524 -8.402 1.00 0.00 H new ATOM 0 HE1 MET A 14 3.815 -3.460 -4.029 1.00 0.00 H new ATOM 0 HE2 MET A 14 4.718 -2.811 -5.418 1.00 0.00 H new ATOM 0 HE3 MET A 14 3.016 -2.353 -5.171 1.00 0.00 H new