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= 0.39 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl -175:sc= 0 (180deg=-0.0392) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 5 -2.348 5.823 -4.397 1.00 0.00 N ATOM 72 CA GLU A 5 -3.625 6.524 -4.310 1.00 0.00 C ATOM 73 C GLU A 5 -4.757 5.549 -3.977 1.00 0.00 C ATOM 74 O GLU A 5 -5.653 5.890 -3.207 1.00 0.00 O ATOM 75 CB GLU A 5 -3.911 7.316 -5.595 1.00 0.00 C ATOM 76 CG GLU A 5 -3.822 6.470 -6.872 1.00 0.00 C ATOM 77 CD GLU A 5 -4.072 7.311 -8.120 1.00 0.00 C ATOM 78 OE1 GLU A 5 -3.252 8.221 -8.368 1.00 0.00 O ATOM 79 OE2 GLU A 5 -5.080 7.031 -8.805 1.00 0.00 O ATOM 0 HA GLU A 5 -3.564 7.246 -3.496 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.907 7.753 -5.528 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.204 8.143 -5.667 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.837 6.008 -6.935 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.551 5.661 -6.825 1.00 0.00 H new ATOM 86 N SER A 6 -4.715 4.340 -4.548 1.00 0.00 N ATOM 87 CA SER A 6 -5.686 3.285 -4.315 1.00 0.00 C ATOM 88 C SER A 6 -4.995 1.931 -4.392 1.00 0.00 C ATOM 89 O SER A 6 -3.891 1.814 -4.924 1.00 0.00 O ATOM 90 CB SER A 6 -6.821 3.386 -5.341 1.00 0.00 C ATOM 91 OG SER A 6 -6.335 3.135 -6.645 1.00 0.00 O ATOM 0 H SER A 6 -3.981 4.069 -5.202 1.00 0.00 H new ATOM 0 HA SER A 6 -6.118 3.395 -3.320 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.606 2.671 -5.095 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.270 4.378 -5.299 1.00 0.00 H new ATOM 0 HG SER A 6 -7.072 3.202 -7.287 1.00 0.00 H new ATOM 97 N VAL A 7 -5.675 0.909 -3.867 1.00 0.00 N ATOM 98 CA VAL A 7 -5.232 -0.472 -3.933 1.00 0.00 C ATOM 99 C VAL A 7 -5.057 -0.877 -5.398 1.00 0.00 C ATOM 100 O VAL A 7 -4.041 -1.468 -5.751 1.00 0.00 O ATOM 101 CB VAL A 7 -6.241 -1.370 -3.199 1.00 0.00 C ATOM 102 CG1 VAL A 7 -5.810 -2.837 -3.283 1.00 0.00 C ATOM 103 CG2 VAL A 7 -6.354 -0.978 -1.719 1.00 0.00 C ATOM 0 H VAL A 7 -6.562 1.027 -3.378 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.268 -0.589 -3.438 1.00 0.00 H new ATOM 0 HB VAL A 7 -7.209 -1.237 -3.682 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.535 -3.460 -2.759 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -5.759 -3.142 -4.328 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.829 -2.955 -2.822 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.074 -1.629 -1.224 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.381 -1.083 -1.240 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.687 0.057 -1.641 1.00 0.00 H new ATOM 113 N ALA A 8 -6.035 -0.535 -6.247 1.00 0.00 N ATOM 114 CA ALA A 8 -6.005 -0.809 -7.676 1.00 0.00 C ATOM 115 C ALA A 8 -4.796 -0.154 -8.350 1.00 0.00 C ATOM 116 O ALA A 8 -4.090 -0.816 -9.107 1.00 0.00 O ATOM 117 CB ALA A 8 -7.312 -0.330 -8.313 1.00 0.00 C ATOM 0 H ALA A 8 -6.882 -0.052 -5.947 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.907 -1.885 -7.822 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.291 -0.534 -9.383 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -8.152 -0.856 -7.859 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.425 0.742 -8.150 1.00 0.00 H new ATOM 123 N ALA A 9 -4.556 1.137 -8.079 1.00 0.00 N ATOM 124 CA ALA A 9 -3.441 1.876 -8.662 1.00 0.00 C ATOM 125 C ALA A 9 -2.101 1.257 -8.263 1.00 0.00 C ATOM 126 O ALA A 9 -1.253 1.028 -9.123 1.00 0.00 O ATOM 127 CB ALA A 9 -3.511 3.345 -8.243 1.00 0.00 C ATOM 0 H ALA A 9 -5.133 1.693 -7.448 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.518 1.819 -9.748 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.675 3.889 -8.683 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.449 3.778 -8.591 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.459 3.416 -7.157 1.00 0.00 H new ATOM 133 N LEU A 10 -1.921 0.978 -6.966 1.00 0.00 N ATOM 134 CA LEU A 10 -0.713 0.377 -6.416 1.00 0.00 C ATOM 135 C LEU A 10 -0.476 -0.990 -7.067 1.00 0.00 C ATOM 136 O LEU A 10 0.598 -1.234 -7.612 1.00 0.00 O ATOM 137 CB LEU A 10 -0.855 0.302 -4.886 1.00 0.00 C ATOM 138 CG LEU A 10 0.454 0.100 -4.103 1.00 0.00 C ATOM 139 CD1 LEU A 10 0.143 0.232 -2.607 1.00 0.00 C ATOM 140 CD2 LEU A 10 1.113 -1.262 -4.344 1.00 0.00 C ATOM 0 H LEU A 10 -2.631 1.170 -6.259 1.00 0.00 H new ATOM 0 HA LEU A 10 0.166 0.983 -6.636 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.327 1.221 -4.538 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.533 -0.516 -4.642 1.00 0.00 H new ATOM 0 HG LEU A 10 1.157 0.857 -4.452 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.058 0.092 -2.031 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.264 1.223 -2.406 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.586 -0.525 -2.319 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.030 -1.331 -3.759 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.429 -2.055 -4.042 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.349 -1.370 -5.403 1.00 0.00 H new ATOM 152 N ARG A 11 -1.492 -1.859 -7.038 1.00 0.00 N ATOM 153 CA ARG A 11 -1.473 -3.202 -7.605 1.00 0.00 C ATOM 154 C ARG A 11 -1.068 -3.184 -9.082 1.00 0.00 C ATOM 155 O ARG A 11 -0.171 -3.920 -9.490 1.00 0.00 O ATOM 156 CB ARG A 11 -2.856 -3.833 -7.407 1.00 0.00 C ATOM 157 CG ARG A 11 -2.909 -5.285 -7.890 1.00 0.00 C ATOM 158 CD ARG A 11 -4.291 -5.896 -7.646 1.00 0.00 C ATOM 159 NE ARG A 11 -4.616 -5.934 -6.215 1.00 0.00 N ATOM 160 CZ ARG A 11 -5.819 -6.249 -5.708 1.00 0.00 C ATOM 161 NH1 ARG A 11 -6.835 -6.591 -6.512 1.00 0.00 N ATOM 162 NH2 ARG A 11 -6.004 -6.221 -4.381 1.00 0.00 N ATOM 0 H ARG A 11 -2.385 -1.632 -6.600 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.723 -3.803 -7.091 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.122 -3.794 -6.351 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.601 -3.246 -7.945 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.672 -5.327 -8.953 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.151 -5.872 -7.371 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.046 -5.315 -8.177 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.321 -6.906 -8.054 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.872 -5.704 -5.556 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.700 -6.614 -7.523 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.743 -6.828 -6.113 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.234 -5.962 -3.764 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.915 -6.459 -3.988 1.00 0.00 H new ATOM 176 N ARG A 12 -1.729 -2.341 -9.881 1.00 0.00 N ATOM 177 CA ARG A 12 -1.438 -2.197 -11.299 1.00 0.00 C ATOM 178 C ARG A 12 -0.001 -1.713 -11.503 1.00 0.00 C ATOM 179 O ARG A 12 0.709 -2.240 -12.356 1.00 0.00 O ATOM 180 CB ARG A 12 -2.462 -1.244 -11.931 1.00 0.00 C ATOM 181 CG ARG A 12 -2.295 -1.026 -13.443 1.00 0.00 C ATOM 182 CD ARG A 12 -2.428 -2.311 -14.271 1.00 0.00 C ATOM 183 NE ARG A 12 -1.160 -3.047 -14.349 1.00 0.00 N ATOM 184 CZ ARG A 12 -0.994 -4.250 -14.919 1.00 0.00 C ATOM 185 NH1 ARG A 12 -2.037 -4.924 -15.424 1.00 0.00 N ATOM 186 NH2 ARG A 12 0.234 -4.780 -14.988 1.00 0.00 N ATOM 0 H ARG A 12 -2.484 -1.739 -9.554 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.521 -3.164 -11.795 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.463 -1.633 -11.743 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.396 -0.278 -11.430 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.041 -0.307 -13.782 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.317 -0.583 -13.631 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.192 -2.950 -13.829 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.765 -2.061 -15.277 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.338 -2.607 -13.936 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.974 -4.523 -15.378 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.894 -5.838 -15.854 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.032 -4.270 -14.609 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.371 -5.694 -15.419 1.00 0.00 H new ATOM 200 N CYS A 13 0.435 -0.722 -10.718 1.00 0.00 N ATOM 201 CA CYS A 13 1.770 -0.152 -10.812 1.00 0.00 C ATOM 202 C CYS A 13 2.862 -1.186 -10.534 1.00 0.00 C ATOM 203 O CYS A 13 3.796 -1.298 -11.327 1.00 0.00 O ATOM 204 CB CYS A 13 1.876 1.067 -9.887 1.00 0.00 C ATOM 205 SG CYS A 13 3.553 1.602 -9.454 1.00 0.00 S ATOM 0 H CYS A 13 -0.141 -0.293 -9.994 1.00 0.00 H new ATOM 0 HA CYS A 13 1.933 0.178 -11.838 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.362 1.903 -10.362 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.339 0.845 -8.965 1.00 0.00 H new ATOM 0 HG CYS A 13 3.489 2.639 -8.672 1.00 0.00 H new ATOM 210 N MET A 14 2.768 -1.919 -9.417 1.00 0.00 N ATOM 211 CA MET A 14 3.791 -2.882 -9.021 1.00 0.00 C ATOM 212 C MET A 14 3.857 -4.066 -9.991 1.00 0.00 C ATOM 213 O MET A 14 4.946 -4.572 -10.256 1.00 0.00 O ATOM 214 CB MET A 14 3.618 -3.314 -7.556 1.00 0.00 C ATOM 215 CG MET A 14 2.379 -4.179 -7.310 1.00 0.00 C ATOM 216 SD MET A 14 1.989 -4.518 -5.572 1.00 0.00 S ATOM 217 CE MET A 14 3.440 -5.489 -5.088 1.00 0.00 C ATOM 0 H MET A 14 1.983 -1.858 -8.769 1.00 0.00 H new ATOM 0 HA MET A 14 4.760 -2.386 -9.082 1.00 0.00 H new ATOM 0 HB2 MET A 14 4.504 -3.867 -7.243 1.00 0.00 H new ATOM 0 HB3 MET A 14 3.559 -2.424 -6.929 1.00 0.00 H new ATOM 0 HG2 MET A 14 1.520 -3.689 -7.767 1.00 0.00 H new ATOM 0 HG3 MET A 14 2.514 -5.130 -7.825 1.00 0.00 H new ATOM 0 HE1 MET A 14 3.312 -5.851 -4.068 1.00 0.00 H new ATOM 0 HE2 MET A 14 3.552 -6.337 -5.763 1.00 0.00 H new ATOM 0 HE3 MET A 14 4.331 -4.863 -5.141 1.00 0.00 H new