USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=2 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= 0.208 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 5 -2.227 5.878 -4.511 1.00 0.00 N ATOM 72 CA GLU A 5 -3.466 6.643 -4.444 1.00 0.00 C ATOM 73 C GLU A 5 -4.652 5.722 -4.140 1.00 0.00 C ATOM 74 O GLU A 5 -5.585 6.129 -3.451 1.00 0.00 O ATOM 75 CB GLU A 5 -3.667 7.433 -5.747 1.00 0.00 C ATOM 76 CG GLU A 5 -3.857 6.541 -6.984 1.00 0.00 C ATOM 77 CD GLU A 5 -3.867 7.339 -8.287 1.00 0.00 C ATOM 78 OE1 GLU A 5 -4.310 8.508 -8.248 1.00 0.00 O ATOM 79 OE2 GLU A 5 -3.437 6.758 -9.308 1.00 0.00 O ATOM 0 HA GLU A 5 -3.401 7.362 -3.627 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.537 8.080 -5.639 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.805 8.081 -5.906 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.057 5.802 -7.021 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.794 5.992 -6.891 1.00 0.00 H new ATOM 86 N SER A 6 -4.610 4.482 -4.645 1.00 0.00 N ATOM 87 CA SER A 6 -5.606 3.453 -4.389 1.00 0.00 C ATOM 88 C SER A 6 -4.941 2.083 -4.459 1.00 0.00 C ATOM 89 O SER A 6 -3.855 1.944 -5.021 1.00 0.00 O ATOM 90 CB SER A 6 -6.751 3.556 -5.405 1.00 0.00 C ATOM 91 OG SER A 6 -6.286 3.274 -6.709 1.00 0.00 O ATOM 0 H SER A 6 -3.859 4.166 -5.259 1.00 0.00 H new ATOM 0 HA SER A 6 -6.028 3.593 -3.394 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.545 2.859 -5.138 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.182 4.557 -5.375 1.00 0.00 H new ATOM 0 HG SER A 6 -7.030 3.343 -7.343 1.00 0.00 H new ATOM 97 N VAL A 7 -5.611 1.073 -3.897 1.00 0.00 N ATOM 98 CA VAL A 7 -5.146 -0.304 -3.922 1.00 0.00 C ATOM 99 C VAL A 7 -5.031 -0.809 -5.364 1.00 0.00 C ATOM 100 O VAL A 7 -4.057 -1.475 -5.702 1.00 0.00 O ATOM 101 CB VAL A 7 -6.051 -1.174 -3.032 1.00 0.00 C ATOM 102 CG1 VAL A 7 -7.483 -1.322 -3.566 1.00 0.00 C ATOM 103 CG2 VAL A 7 -5.431 -2.559 -2.829 1.00 0.00 C ATOM 0 H VAL A 7 -6.498 1.196 -3.409 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.141 -0.367 -3.505 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.124 -0.651 -2.079 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -8.062 -1.948 -2.887 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -7.948 -0.339 -3.638 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.457 -1.785 -4.553 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.084 -3.161 -2.197 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.309 -3.048 -3.795 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -4.458 -2.455 -2.350 1.00 0.00 H new ATOM 113 N ALA A 8 -6.001 -0.463 -6.221 1.00 0.00 N ATOM 114 CA ALA A 8 -5.998 -0.825 -7.630 1.00 0.00 C ATOM 115 C ALA A 8 -4.780 -0.231 -8.341 1.00 0.00 C ATOM 116 O ALA A 8 -4.043 -0.958 -9.009 1.00 0.00 O ATOM 117 CB ALA A 8 -7.301 -0.355 -8.281 1.00 0.00 C ATOM 0 H ALA A 8 -6.817 0.083 -5.944 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.932 -1.909 -7.720 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.299 -0.626 -9.337 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -8.147 -0.831 -7.786 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.386 0.727 -8.185 1.00 0.00 H new ATOM 123 N ALA A 9 -4.569 1.083 -8.184 1.00 0.00 N ATOM 124 CA ALA A 9 -3.445 1.792 -8.782 1.00 0.00 C ATOM 125 C ALA A 9 -2.117 1.177 -8.341 1.00 0.00 C ATOM 126 O ALA A 9 -1.282 0.867 -9.187 1.00 0.00 O ATOM 127 CB ALA A 9 -3.511 3.277 -8.421 1.00 0.00 C ATOM 0 H ALA A 9 -5.183 1.683 -7.633 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.508 1.697 -9.866 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.667 3.799 -8.872 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.442 3.701 -8.796 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.470 3.390 -7.338 1.00 0.00 H new ATOM 133 N LEU A 10 -1.941 0.979 -7.029 1.00 0.00 N ATOM 134 CA LEU A 10 -0.756 0.372 -6.435 1.00 0.00 C ATOM 135 C LEU A 10 -0.493 -0.993 -7.075 1.00 0.00 C ATOM 136 O LEU A 10 0.573 -1.205 -7.650 1.00 0.00 O ATOM 137 CB LEU A 10 -0.958 0.292 -4.912 1.00 0.00 C ATOM 138 CG LEU A 10 0.281 -0.088 -4.083 1.00 0.00 C ATOM 139 CD1 LEU A 10 -0.053 0.138 -2.602 1.00 0.00 C ATOM 140 CD2 LEU A 10 0.726 -1.547 -4.251 1.00 0.00 C ATOM 0 H LEU A 10 -2.641 1.246 -6.337 1.00 0.00 H new ATOM 0 HA LEU A 10 0.130 0.978 -6.624 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.321 1.259 -4.563 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.743 -0.436 -4.708 1.00 0.00 H new ATOM 0 HG LEU A 10 1.102 0.535 -4.438 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.810 -0.124 -1.990 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.306 1.186 -2.442 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.900 -0.487 -2.321 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.605 -1.733 -3.634 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.081 -2.211 -3.943 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.971 -1.735 -5.296 1.00 0.00 H new ATOM 152 N ARG A 11 -1.470 -1.905 -6.985 1.00 0.00 N ATOM 153 CA ARG A 11 -1.353 -3.268 -7.482 1.00 0.00 C ATOM 154 C ARG A 11 -0.918 -3.299 -8.945 1.00 0.00 C ATOM 155 O ARG A 11 0.080 -3.937 -9.255 1.00 0.00 O ATOM 156 CB ARG A 11 -2.668 -4.031 -7.288 1.00 0.00 C ATOM 157 CG ARG A 11 -2.862 -4.441 -5.822 1.00 0.00 C ATOM 158 CD ARG A 11 -4.229 -5.103 -5.621 1.00 0.00 C ATOM 159 NE ARG A 11 -4.378 -6.309 -6.448 1.00 0.00 N ATOM 160 CZ ARG A 11 -3.844 -7.512 -6.176 1.00 0.00 C ATOM 161 NH1 ARG A 11 -3.124 -7.714 -5.062 1.00 0.00 N ATOM 162 NH2 ARG A 11 -4.030 -8.524 -7.033 1.00 0.00 N ATOM 0 H ARG A 11 -2.374 -1.706 -6.557 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.577 -3.765 -6.900 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.503 -3.408 -7.607 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.673 -4.919 -7.920 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.072 -5.130 -5.524 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.779 -3.564 -5.180 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.355 -5.365 -4.570 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.017 -4.392 -5.869 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.933 -6.226 -7.300 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.975 -6.948 -4.405 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.726 -8.634 -4.872 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.573 -8.378 -7.884 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.628 -9.440 -6.835 1.00 0.00 H new ATOM 176 N ARG A 12 -1.640 -2.624 -9.847 1.00 0.00 N ATOM 177 CA ARG A 12 -1.301 -2.652 -11.266 1.00 0.00 C ATOM 178 C ARG A 12 0.026 -1.957 -11.573 1.00 0.00 C ATOM 179 O ARG A 12 0.774 -2.435 -12.423 1.00 0.00 O ATOM 180 CB ARG A 12 -2.438 -2.104 -12.135 1.00 0.00 C ATOM 181 CG ARG A 12 -3.674 -3.018 -12.175 1.00 0.00 C ATOM 182 CD ARG A 12 -3.377 -4.486 -12.530 1.00 0.00 C ATOM 183 NE ARG A 12 -2.342 -4.640 -13.566 1.00 0.00 N ATOM 184 CZ ARG A 12 -2.477 -4.362 -14.872 1.00 0.00 C ATOM 185 NH1 ARG A 12 -3.643 -3.931 -15.372 1.00 0.00 N ATOM 186 NH2 ARG A 12 -1.420 -4.519 -15.679 1.00 0.00 N ATOM 0 H ARG A 12 -2.456 -2.057 -9.617 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.166 -3.702 -11.524 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.732 -1.124 -11.759 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.071 -1.958 -13.151 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.165 -2.986 -11.202 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.381 -2.618 -12.902 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.060 -5.013 -11.630 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.296 -4.962 -12.872 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.434 -4.992 -13.262 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.448 -3.809 -14.757 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.726 -3.725 -16.368 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.532 -4.845 -15.298 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.503 -4.313 -16.674 1.00 0.00 H new ATOM 200 N CYS A 13 0.320 -0.832 -10.910 1.00 0.00 N ATOM 201 CA CYS A 13 1.593 -0.133 -11.056 1.00 0.00 C ATOM 202 C CYS A 13 2.775 -1.070 -10.786 1.00 0.00 C ATOM 203 O CYS A 13 3.748 -1.051 -11.537 1.00 0.00 O ATOM 204 CB CYS A 13 1.598 1.095 -10.143 1.00 0.00 C ATOM 205 SG CYS A 13 3.119 2.077 -10.087 1.00 0.00 S ATOM 0 H CYS A 13 -0.323 -0.384 -10.257 1.00 0.00 H new ATOM 0 HA CYS A 13 1.708 0.207 -12.085 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.784 1.750 -10.453 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.372 0.764 -9.129 1.00 0.00 H new ATOM 0 HG CYS A 13 2.960 3.078 -9.273 1.00 0.00 H new ATOM 210 N MET A 14 2.675 -1.917 -9.753 1.00 0.00 N ATOM 211 CA MET A 14 3.633 -2.992 -9.531 1.00 0.00 C ATOM 212 C MET A 14 3.540 -4.018 -10.665 1.00 0.00 C ATOM 213 O MET A 14 4.532 -4.309 -11.331 1.00 0.00 O ATOM 214 CB MET A 14 3.366 -3.678 -8.183 1.00 0.00 C ATOM 215 CG MET A 14 3.574 -2.774 -6.967 1.00 0.00 C ATOM 216 SD MET A 14 5.287 -2.285 -6.654 1.00 0.00 S ATOM 217 CE MET A 14 5.092 -1.711 -4.949 1.00 0.00 C ATOM 0 H MET A 14 1.931 -1.872 -9.056 1.00 0.00 H new ATOM 0 HA MET A 14 4.636 -2.566 -9.514 1.00 0.00 H new ATOM 0 HB2 MET A 14 2.341 -4.050 -8.174 1.00 0.00 H new ATOM 0 HB3 MET A 14 4.021 -4.545 -8.093 1.00 0.00 H new ATOM 0 HG2 MET A 14 2.974 -1.873 -7.097 1.00 0.00 H new ATOM 0 HG3 MET A 14 3.192 -3.286 -6.084 1.00 0.00 H new ATOM 0 HE1 MET A 14 6.053 -1.363 -4.570 1.00 0.00 H new ATOM 0 HE2 MET A 14 4.373 -0.892 -4.921 1.00 0.00 H new ATOM 0 HE3 MET A 14 4.733 -2.531 -4.328 1.00 0.00 H new