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= 0.469 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 176:sc= 0 (180deg=-0.0194) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 5 -2.577 6.020 -5.117 1.00 0.00 N ATOM 72 CA GLU A 5 -3.892 6.624 -5.273 1.00 0.00 C ATOM 73 C GLU A 5 -4.949 5.703 -4.663 1.00 0.00 C ATOM 74 O GLU A 5 -5.852 6.166 -3.969 1.00 0.00 O ATOM 75 CB GLU A 5 -4.154 6.879 -6.762 1.00 0.00 C ATOM 76 CG GLU A 5 -5.464 7.646 -6.975 1.00 0.00 C ATOM 77 CD GLU A 5 -5.535 8.217 -8.387 1.00 0.00 C ATOM 78 OE1 GLU A 5 -5.055 9.359 -8.557 1.00 0.00 O ATOM 79 OE2 GLU A 5 -6.055 7.499 -9.268 1.00 0.00 O ATOM 0 HA GLU A 5 -3.938 7.580 -4.751 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.325 7.445 -7.187 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.196 5.928 -7.294 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.311 6.982 -6.804 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.540 8.454 -6.247 1.00 0.00 H new ATOM 86 N SER A 6 -4.821 4.399 -4.926 1.00 0.00 N ATOM 87 CA SER A 6 -5.675 3.351 -4.393 1.00 0.00 C ATOM 88 C SER A 6 -4.879 2.048 -4.351 1.00 0.00 C ATOM 89 O SER A 6 -3.839 1.937 -5.000 1.00 0.00 O ATOM 90 CB SER A 6 -6.920 3.200 -5.276 1.00 0.00 C ATOM 91 OG SER A 6 -6.550 2.860 -6.597 1.00 0.00 O ATOM 0 H SER A 6 -4.090 4.038 -5.540 1.00 0.00 H new ATOM 0 HA SER A 6 -6.002 3.605 -3.385 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.574 2.430 -4.865 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.487 4.131 -5.279 1.00 0.00 H new ATOM 0 HG SER A 6 -7.355 2.765 -7.148 1.00 0.00 H new ATOM 97 N VAL A 7 -5.386 1.054 -3.614 1.00 0.00 N ATOM 98 CA VAL A 7 -4.820 -0.290 -3.598 1.00 0.00 C ATOM 99 C VAL A 7 -4.831 -0.893 -5.006 1.00 0.00 C ATOM 100 O VAL A 7 -3.892 -1.587 -5.385 1.00 0.00 O ATOM 101 CB VAL A 7 -5.542 -1.186 -2.574 1.00 0.00 C ATOM 102 CG1 VAL A 7 -5.372 -0.626 -1.156 1.00 0.00 C ATOM 103 CG2 VAL A 7 -7.035 -1.380 -2.874 1.00 0.00 C ATOM 0 H VAL A 7 -6.202 1.164 -3.012 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.780 -0.225 -3.278 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.072 -2.167 -2.651 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.888 -1.271 -0.446 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.312 -0.586 -0.905 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -5.795 0.378 -1.108 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.479 -2.021 -2.113 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.536 -0.412 -2.870 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.152 -1.845 -3.853 1.00 0.00 H new ATOM 113 N ALA A 8 -5.873 -0.596 -5.794 1.00 0.00 N ATOM 114 CA ALA A 8 -5.966 -1.014 -7.181 1.00 0.00 C ATOM 115 C ALA A 8 -4.819 -0.410 -7.990 1.00 0.00 C ATOM 116 O ALA A 8 -4.056 -1.148 -8.609 1.00 0.00 O ATOM 117 CB ALA A 8 -7.330 -0.619 -7.753 1.00 0.00 C ATOM 0 H ALA A 8 -6.676 -0.054 -5.475 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.878 -2.099 -7.241 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.393 -0.935 -8.794 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -8.120 -1.103 -7.178 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.450 0.463 -7.695 1.00 0.00 H new ATOM 123 N ALA A 9 -4.692 0.923 -7.996 1.00 0.00 N ATOM 124 CA ALA A 9 -3.657 1.620 -8.753 1.00 0.00 C ATOM 125 C ALA A 9 -2.257 1.128 -8.374 1.00 0.00 C ATOM 126 O ALA A 9 -1.435 0.886 -9.257 1.00 0.00 O ATOM 127 CB ALA A 9 -3.783 3.129 -8.535 1.00 0.00 C ATOM 0 H ALA A 9 -5.308 1.546 -7.473 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.800 1.402 -9.811 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.008 3.645 -9.102 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.764 3.465 -8.872 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.667 3.354 -7.475 1.00 0.00 H new ATOM 133 N LEU A 10 -2.009 0.953 -7.068 1.00 0.00 N ATOM 134 CA LEU A 10 -0.786 0.371 -6.530 1.00 0.00 C ATOM 135 C LEU A 10 -0.525 -0.982 -7.199 1.00 0.00 C ATOM 136 O LEU A 10 0.539 -1.173 -7.780 1.00 0.00 O ATOM 137 CB LEU A 10 -0.915 0.275 -4.999 1.00 0.00 C ATOM 138 CG LEU A 10 0.368 -0.050 -4.213 1.00 0.00 C ATOM 139 CD1 LEU A 10 0.042 0.068 -2.718 1.00 0.00 C ATOM 140 CD2 LEU A 10 0.915 -1.460 -4.470 1.00 0.00 C ATOM 0 H LEU A 10 -2.675 1.222 -6.344 1.00 0.00 H new ATOM 0 HA LEU A 10 0.078 0.999 -6.747 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.308 1.223 -4.631 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.658 -0.489 -4.768 1.00 0.00 H new ATOM 0 HG LEU A 10 1.134 0.652 -4.542 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.933 -0.157 -2.132 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.291 1.082 -2.497 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.748 -0.637 -2.461 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.819 -1.613 -3.881 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.166 -2.199 -4.184 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.149 -1.572 -5.529 1.00 0.00 H new ATOM 152 N ARG A 11 -1.500 -1.900 -7.149 1.00 0.00 N ATOM 153 CA ARG A 11 -1.388 -3.230 -7.739 1.00 0.00 C ATOM 154 C ARG A 11 -1.057 -3.174 -9.234 1.00 0.00 C ATOM 155 O ARG A 11 -0.102 -3.823 -9.652 1.00 0.00 O ATOM 156 CB ARG A 11 -2.659 -4.045 -7.475 1.00 0.00 C ATOM 157 CG ARG A 11 -2.719 -4.517 -6.016 1.00 0.00 C ATOM 158 CD ARG A 11 -4.105 -5.076 -5.682 1.00 0.00 C ATOM 159 NE ARG A 11 -4.448 -6.221 -6.535 1.00 0.00 N ATOM 160 CZ ARG A 11 -4.053 -7.490 -6.333 1.00 0.00 C ATOM 161 NH1 ARG A 11 -3.282 -7.818 -5.286 1.00 0.00 N ATOM 162 NH2 ARG A 11 -4.434 -8.443 -7.193 1.00 0.00 N ATOM 0 H ARG A 11 -2.396 -1.733 -6.692 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.552 -3.735 -7.255 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.537 -3.439 -7.701 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.687 -4.907 -8.141 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.962 -5.283 -5.845 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.487 -3.686 -5.350 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.132 -5.380 -4.636 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.853 -4.293 -5.806 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.035 -6.038 -7.349 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.985 -7.099 -4.626 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.992 -8.786 -5.149 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.019 -8.203 -7.993 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.139 -9.409 -7.048 1.00 0.00 H new ATOM 176 N ARG A 12 -1.811 -2.410 -10.039 1.00 0.00 N ATOM 177 CA ARG A 12 -1.541 -2.285 -11.472 1.00 0.00 C ATOM 178 C ARG A 12 -0.105 -1.814 -11.719 1.00 0.00 C ATOM 179 O ARG A 12 0.629 -2.443 -12.478 1.00 0.00 O ATOM 180 CB ARG A 12 -2.528 -1.323 -12.161 1.00 0.00 C ATOM 181 CG ARG A 12 -3.784 -2.012 -12.718 1.00 0.00 C ATOM 182 CD ARG A 12 -4.851 -2.297 -11.661 1.00 0.00 C ATOM 183 NE ARG A 12 -5.384 -1.048 -11.107 1.00 0.00 N ATOM 184 CZ ARG A 12 -6.355 -0.287 -11.636 1.00 0.00 C ATOM 185 NH1 ARG A 12 -6.963 -0.634 -12.779 1.00 0.00 N ATOM 186 NH2 ARG A 12 -6.716 0.842 -11.011 1.00 0.00 N ATOM 0 H ARG A 12 -2.614 -1.870 -9.717 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.673 -3.276 -11.906 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.832 -0.557 -11.447 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.014 -0.813 -12.976 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.216 -1.384 -13.497 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.493 -2.951 -13.190 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.660 -2.878 -12.103 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.424 -2.902 -10.861 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.975 -0.725 -10.230 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.690 -1.490 -13.263 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.699 -0.043 -13.165 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.254 1.115 -10.143 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.452 1.429 -11.403 1.00 0.00 H new ATOM 200 N CYS A 13 0.285 -0.706 -11.080 1.00 0.00 N ATOM 201 CA CYS A 13 1.602 -0.097 -11.220 1.00 0.00 C ATOM 202 C CYS A 13 2.719 -1.074 -10.842 1.00 0.00 C ATOM 203 O CYS A 13 3.714 -1.182 -11.555 1.00 0.00 O ATOM 204 CB CYS A 13 1.635 1.173 -10.366 1.00 0.00 C ATOM 205 SG CYS A 13 3.220 2.043 -10.269 1.00 0.00 S ATOM 0 H CYS A 13 -0.324 -0.200 -10.437 1.00 0.00 H new ATOM 0 HA CYS A 13 1.779 0.165 -12.263 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.889 1.866 -10.756 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.328 0.911 -9.354 1.00 0.00 H new ATOM 0 HG CYS A 13 3.092 3.095 -9.516 1.00 0.00 H new ATOM 210 N MET A 14 2.548 -1.794 -9.728 1.00 0.00 N ATOM 211 CA MET A 14 3.474 -2.803 -9.253 1.00 0.00 C ATOM 212 C MET A 14 3.603 -3.935 -10.276 1.00 0.00 C ATOM 213 O MET A 14 4.717 -4.344 -10.599 1.00 0.00 O ATOM 214 CB MET A 14 2.983 -3.288 -7.885 1.00 0.00 C ATOM 215 CG MET A 14 3.900 -4.361 -7.306 1.00 0.00 C ATOM 216 SD MET A 14 3.705 -4.663 -5.527 1.00 0.00 S ATOM 217 CE MET A 14 1.946 -5.086 -5.440 1.00 0.00 C ATOM 0 H MET A 14 1.736 -1.680 -9.122 1.00 0.00 H new ATOM 0 HA MET A 14 4.476 -2.391 -9.135 1.00 0.00 H new ATOM 0 HB2 MET A 14 2.930 -2.444 -7.197 1.00 0.00 H new ATOM 0 HB3 MET A 14 1.973 -3.685 -7.981 1.00 0.00 H new ATOM 0 HG2 MET A 14 3.722 -5.295 -7.839 1.00 0.00 H new ATOM 0 HG3 MET A 14 4.934 -4.076 -7.499 1.00 0.00 H new ATOM 0 HE1 MET A 14 1.690 -5.367 -4.419 1.00 0.00 H new ATOM 0 HE2 MET A 14 1.349 -4.224 -5.740 1.00 0.00 H new ATOM 0 HE3 MET A 14 1.739 -5.921 -6.109 1.00 0.00 H new