USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 102 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 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 65 N LEU A 5 13.466 -2.879 2.065 1.00 0.00 N ATOM 66 CA LEU A 5 12.038 -2.650 1.864 1.00 0.00 C ATOM 67 C LEU A 5 11.278 -3.965 1.984 1.00 0.00 C ATOM 68 O LEU A 5 11.686 -4.979 1.415 1.00 0.00 O ATOM 69 CB LEU A 5 11.795 -2.031 0.478 1.00 0.00 C ATOM 70 CG LEU A 5 12.881 -2.500 -0.503 1.00 0.00 C ATOM 71 CD1 LEU A 5 12.300 -2.581 -1.917 1.00 0.00 C ATOM 72 CD2 LEU A 5 14.049 -1.506 -0.494 1.00 0.00 C ATOM 0 HA LEU A 5 11.680 -1.961 2.629 1.00 0.00 H new ATOM 0 HB2 LEU A 5 10.811 -2.319 0.109 1.00 0.00 H new ATOM 0 HB3 LEU A 5 11.803 -0.943 0.550 1.00 0.00 H new ATOM 0 HG LEU A 5 13.236 -3.484 -0.197 1.00 0.00 H new ATOM 0 HD11 LEU A 5 13.073 -2.914 -2.610 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.472 -3.289 -1.930 1.00 0.00 H new ATOM 0 HD13 LEU A 5 11.941 -1.597 -2.220 1.00 0.00 H new ATOM 0 HD21 LEU A 5 14.817 -1.841 -1.191 1.00 0.00 H new ATOM 0 HD22 LEU A 5 13.691 -0.521 -0.795 1.00 0.00 H new ATOM 0 HD23 LEU A 5 14.470 -1.448 0.510 1.00 0.00 H new ATOM 84 N CYS A 6 10.179 -3.948 2.740 1.00 0.00 N ATOM 85 CA CYS A 6 9.375 -5.151 2.939 1.00 0.00 C ATOM 86 C CYS A 6 7.988 -4.999 2.332 1.00 0.00 C ATOM 87 O CYS A 6 7.107 -4.369 2.915 1.00 0.00 O ATOM 88 CB CYS A 6 9.238 -5.445 4.433 1.00 0.00 C ATOM 89 SG CYS A 6 10.835 -5.985 5.091 1.00 0.00 S ATOM 0 H CYS A 6 9.828 -3.120 3.221 1.00 0.00 H new ATOM 0 HA CYS A 6 9.883 -5.976 2.440 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.898 -4.554 4.960 1.00 0.00 H new ATOM 0 HB3 CYS A 6 8.486 -6.217 4.595 1.00 0.00 H new ATOM 94 N TYR A 7 7.797 -5.595 1.161 1.00 0.00 N ATOM 95 CA TYR A 7 6.505 -5.538 0.490 1.00 0.00 C ATOM 96 C TYR A 7 5.507 -6.429 1.222 1.00 0.00 C ATOM 97 O TYR A 7 5.860 -7.516 1.681 1.00 0.00 O ATOM 98 CB TYR A 7 6.646 -6.006 -0.959 1.00 0.00 C ATOM 99 CG TYR A 7 7.267 -4.904 -1.776 1.00 0.00 C ATOM 100 CD1 TYR A 7 6.572 -3.705 -1.972 1.00 0.00 C ATOM 101 CD2 TYR A 7 8.537 -5.075 -2.335 1.00 0.00 C ATOM 102 CE1 TYR A 7 7.146 -2.678 -2.724 1.00 0.00 C ATOM 103 CE2 TYR A 7 9.114 -4.049 -3.086 1.00 0.00 C ATOM 104 CZ TYR A 7 8.419 -2.849 -3.283 1.00 0.00 C ATOM 105 OH TYR A 7 8.988 -1.836 -4.027 1.00 0.00 O ATOM 0 H TYR A 7 8.514 -6.119 0.660 1.00 0.00 H new ATOM 0 HA TYR A 7 6.146 -4.509 0.498 1.00 0.00 H new ATOM 0 HB2 TYR A 7 7.264 -6.903 -1.006 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.670 -6.270 -1.365 1.00 0.00 H new ATOM 0 HD1 TYR A 7 5.590 -3.574 -1.541 1.00 0.00 H new ATOM 0 HD2 TYR A 7 9.072 -6.001 -2.186 1.00 0.00 H new ATOM 0 HE1 TYR A 7 6.609 -1.753 -2.874 1.00 0.00 H new ATOM 0 HE2 TYR A 7 10.096 -4.181 -3.515 1.00 0.00 H new ATOM 0 HH TYR A 7 9.873 -2.118 -4.340 1.00 0.00 H new ATOM 115 N CYS A 8 4.263 -5.965 1.331 1.00 0.00 N ATOM 116 CA CYS A 8 3.230 -6.738 2.016 1.00 0.00 C ATOM 117 C CYS A 8 1.966 -6.833 1.171 1.00 0.00 C ATOM 118 O CYS A 8 1.170 -5.895 1.109 1.00 0.00 O ATOM 119 CB CYS A 8 2.909 -6.101 3.374 1.00 0.00 C ATOM 120 SG CYS A 8 3.944 -6.856 4.654 1.00 0.00 S ATOM 0 H CYS A 8 3.949 -5.069 0.959 1.00 0.00 H new ATOM 0 HA CYS A 8 3.610 -7.747 2.174 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.086 -5.026 3.335 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.855 -6.241 3.614 1.00 0.00 H new ATOM 125 N ARG A 9 1.788 -7.984 0.530 1.00 0.00 N ATOM 126 CA ARG A 9 0.617 -8.221 -0.306 1.00 0.00 C ATOM 127 C ARG A 9 -0.383 -9.096 0.445 1.00 0.00 C ATOM 128 O ARG A 9 -0.180 -10.304 0.590 1.00 0.00 O ATOM 129 CB ARG A 9 1.041 -8.909 -1.612 1.00 0.00 C ATOM 130 CG ARG A 9 0.234 -8.349 -2.792 1.00 0.00 C ATOM 131 CD ARG A 9 0.829 -7.013 -3.248 1.00 0.00 C ATOM 132 NE ARG A 9 2.278 -7.112 -3.382 1.00 0.00 N ATOM 133 CZ ARG A 9 2.837 -7.609 -4.479 1.00 0.00 C ATOM 134 NH1 ARG A 9 2.088 -8.024 -5.463 1.00 0.00 N ATOM 135 NH2 ARG A 9 4.137 -7.685 -4.573 1.00 0.00 N ATOM 0 H ARG A 9 2.440 -8.767 0.574 1.00 0.00 H new ATOM 0 HA ARG A 9 0.146 -7.267 -0.545 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.106 -8.754 -1.784 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.884 -9.985 -1.533 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.241 -9.060 -3.618 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.807 -8.212 -2.499 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.390 -6.721 -4.202 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.578 -6.233 -2.529 1.00 0.00 H new ATOM 0 HE ARG A 9 2.874 -6.793 -2.618 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.072 -7.967 -5.390 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.518 -8.406 -6.305 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.724 -7.363 -3.803 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.566 -8.067 -5.416 1.00 0.00 H new ATOM 149 N ARG A 10 -1.454 -8.481 0.931 1.00 0.00 N ATOM 150 CA ARG A 10 -2.468 -9.215 1.673 1.00 0.00 C ATOM 151 C ARG A 10 -1.821 -10.016 2.802 1.00 0.00 C ATOM 152 O ARG A 10 -1.023 -9.483 3.572 1.00 0.00 O ATOM 153 CB ARG A 10 -3.226 -10.160 0.733 1.00 0.00 C ATOM 154 CG ARG A 10 -4.565 -10.562 1.369 1.00 0.00 C ATOM 155 CD ARG A 10 -5.647 -9.545 0.995 1.00 0.00 C ATOM 156 NE ARG A 10 -6.104 -9.769 -0.376 1.00 0.00 N ATOM 157 CZ ARG A 10 -5.696 -8.999 -1.385 1.00 0.00 C ATOM 158 NH1 ARG A 10 -4.866 -8.013 -1.171 1.00 0.00 N ATOM 159 NH2 ARG A 10 -6.130 -9.231 -2.593 1.00 0.00 N ATOM 0 H ARG A 10 -1.641 -7.484 0.825 1.00 0.00 H new ATOM 0 HA ARG A 10 -3.170 -8.501 2.104 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.400 -9.672 -0.226 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.626 -11.048 0.534 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.855 -11.556 1.029 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.462 -10.614 2.453 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -6.488 -9.629 1.684 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.254 -8.533 1.093 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.752 -10.534 -0.565 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.526 -7.828 -0.227 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.558 -7.428 -1.948 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.779 -9.999 -2.763 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.820 -8.644 -3.368 1.00 0.00 H new ATOM 173 N ARG A 11 -2.175 -11.295 2.900 1.00 0.00 N ATOM 174 CA ARG A 11 -1.623 -12.151 3.948 1.00 0.00 C ATOM 175 C ARG A 11 -0.240 -12.675 3.565 1.00 0.00 C ATOM 176 O ARG A 11 0.147 -13.772 3.966 1.00 0.00 O ATOM 177 CB ARG A 11 -2.567 -13.326 4.202 1.00 0.00 C ATOM 178 CG ARG A 11 -4.017 -12.834 4.126 1.00 0.00 C ATOM 179 CD ARG A 11 -4.948 -13.766 4.911 1.00 0.00 C ATOM 180 NE ARG A 11 -6.054 -12.996 5.465 1.00 0.00 N ATOM 181 CZ ARG A 11 -7.141 -13.597 5.938 1.00 0.00 C ATOM 182 NH1 ARG A 11 -7.236 -14.898 5.904 1.00 0.00 N ATOM 183 NH2 ARG A 11 -8.115 -12.883 6.435 1.00 0.00 N ATOM 0 H ARG A 11 -2.834 -11.758 2.274 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.521 -11.556 4.855 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.397 -14.110 3.464 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.369 -13.762 5.181 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.084 -11.823 4.527 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.336 -12.786 3.085 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.329 -14.551 4.258 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.396 -14.258 5.712 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.993 -11.978 5.490 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.476 -15.455 5.514 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.071 -15.358 6.267 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -8.041 -11.866 6.460 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.950 -13.342 6.798 1.00 0.00 H new ATOM 197 N PHE A 12 0.505 -11.885 2.793 1.00 0.00 N ATOM 198 CA PHE A 12 1.845 -12.289 2.371 1.00 0.00 C ATOM 199 C PHE A 12 2.795 -11.095 2.409 1.00 0.00 C ATOM 200 O PHE A 12 2.407 -9.971 2.088 1.00 0.00 O ATOM 201 CB PHE A 12 1.795 -12.877 0.954 1.00 0.00 C ATOM 202 CG PHE A 12 2.692 -14.092 0.868 1.00 0.00 C ATOM 203 CD1 PHE A 12 2.322 -15.278 1.512 1.00 0.00 C ATOM 204 CD2 PHE A 12 3.892 -14.029 0.150 1.00 0.00 C ATOM 205 CE1 PHE A 12 3.149 -16.404 1.436 1.00 0.00 C ATOM 206 CE2 PHE A 12 4.721 -15.155 0.073 1.00 0.00 C ATOM 207 CZ PHE A 12 4.351 -16.342 0.716 1.00 0.00 C ATOM 0 H PHE A 12 0.208 -10.971 2.450 1.00 0.00 H new ATOM 0 HA PHE A 12 2.213 -13.051 3.058 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.771 -13.152 0.701 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.113 -12.128 0.229 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.397 -15.324 2.068 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.178 -13.112 -0.344 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.862 -17.320 1.931 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.646 -15.108 -0.483 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.991 -17.210 0.658 1.00 0.00 H new ATOM 217 N CYS A 13 4.045 -11.342 2.806 1.00 0.00 N ATOM 218 CA CYS A 13 5.035 -10.270 2.880 1.00 0.00 C ATOM 219 C CYS A 13 6.430 -10.789 2.545 1.00 0.00 C ATOM 220 O CYS A 13 6.694 -11.989 2.625 1.00 0.00 O ATOM 221 CB CYS A 13 5.042 -9.657 4.284 1.00 0.00 C ATOM 222 SG CYS A 13 3.466 -8.821 4.591 1.00 0.00 S ATOM 0 H CYS A 13 4.391 -12.262 3.077 1.00 0.00 H new ATOM 0 HA CYS A 13 4.762 -9.508 2.150 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.204 -10.435 5.030 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.865 -8.949 4.378 1.00 0.00 H new ATOM 227 N VAL A 14 7.318 -9.871 2.172 1.00 0.00 N ATOM 228 CA VAL A 14 8.688 -10.240 1.822 1.00 0.00 C ATOM 229 C VAL A 14 9.534 -8.995 1.594 1.00 0.00 C ATOM 230 O VAL A 14 9.016 -7.941 1.218 1.00 0.00 O ATOM 231 CB VAL A 14 8.694 -11.103 0.560 1.00 0.00 C ATOM 232 CG1 VAL A 14 8.212 -10.273 -0.630 1.00 0.00 C ATOM 233 CG2 VAL A 14 10.118 -11.600 0.290 1.00 0.00 C ATOM 0 H VAL A 14 7.116 -8.873 2.104 1.00 0.00 H new ATOM 0 HA VAL A 14 9.113 -10.809 2.649 1.00 0.00 H new ATOM 0 HB VAL A 14 8.030 -11.956 0.701 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.217 -10.889 -1.529 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.200 -9.917 -0.439 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.876 -9.420 -0.771 1.00 0.00 H new ATOM 0 HG21 VAL A 14 10.124 -12.216 -0.610 1.00 0.00 H new ATOM 0 HG22 VAL A 14 10.781 -10.746 0.150 1.00 0.00 H new ATOM 0 HG23 VAL A 14 10.463 -12.192 1.137 1.00 0.00 H new ATOM 243 N CYS A 15 10.837 -9.119 1.829 1.00 0.00 N ATOM 244 CA CYS A 15 11.751 -7.994 1.649 1.00 0.00 C ATOM 245 C CYS A 15 12.882 -8.353 0.693 1.00 0.00 C ATOM 246 O CYS A 15 13.096 -9.524 0.377 1.00 0.00 O ATOM 247 CB CYS A 15 12.335 -7.577 3.003 1.00 0.00 C ATOM 248 SG CYS A 15 11.094 -7.824 4.298 1.00 0.00 S ATOM 0 H CYS A 15 11.282 -9.981 2.143 1.00 0.00 H new ATOM 0 HA CYS A 15 11.189 -7.165 1.220 1.00 0.00 H new ATOM 0 HB2 CYS A 15 13.227 -8.164 3.223 1.00 0.00 H new ATOM 0 HB3 CYS A 15 12.641 -6.531 2.972 1.00 0.00 H new ATOM 253 N VAL A 16 13.604 -7.334 0.233 1.00 0.00 N ATOM 254 CA VAL A 16 14.712 -7.557 -0.689 1.00 0.00 C ATOM 255 C VAL A 16 15.639 -8.645 -0.157 1.00 0.00 C ATOM 256 O VAL A 16 16.165 -9.396 -0.962 1.00 0.00 O ATOM 257 CB VAL A 16 15.500 -6.260 -0.883 1.00 0.00 C ATOM 258 CG1 VAL A 16 14.700 -5.299 -1.767 1.00 0.00 C ATOM 259 CG2 VAL A 16 15.755 -5.611 0.480 1.00 0.00 C ATOM 260 OXT VAL A 16 15.812 -8.711 1.050 1.00 0.00 O ATOM 0 H VAL A 16 13.444 -6.357 0.480 1.00 0.00 H new ATOM 0 HA VAL A 16 14.305 -7.879 -1.647 1.00 0.00 H new ATOM 0 HB VAL A 16 16.452 -6.483 -1.364 1.00 0.00 H new ATOM 0 HG11 VAL A 16 15.263 -4.376 -1.904 1.00 0.00 H new ATOM 0 HG12 VAL A 16 14.520 -5.762 -2.738 1.00 0.00 H new ATOM 0 HG13 VAL A 16 13.746 -5.075 -1.290 1.00 0.00 H new ATOM 0 HG21 VAL A 16 16.316 -4.687 0.344 1.00 0.00 H new ATOM 0 HG22 VAL A 16 14.802 -5.389 0.961 1.00 0.00 H new ATOM 0 HG23 VAL A 16 16.328 -6.294 1.107 1.00 0.00 H new