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= 0.335 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 -2.345 5.941 -4.915 1.00 0.00 N ATOM 72 CA GLU A 5 -3.603 6.662 -4.780 1.00 0.00 C ATOM 73 C GLU A 5 -4.713 5.721 -4.299 1.00 0.00 C ATOM 74 O GLU A 5 -5.617 6.151 -3.585 1.00 0.00 O ATOM 75 CB GLU A 5 -3.969 7.352 -6.105 1.00 0.00 C ATOM 76 CG GLU A 5 -4.209 6.373 -7.264 1.00 0.00 C ATOM 77 CD GLU A 5 -4.530 7.087 -8.574 1.00 0.00 C ATOM 78 OE1 GLU A 5 -5.366 8.016 -8.535 1.00 0.00 O ATOM 79 OE2 GLU A 5 -3.937 6.687 -9.599 1.00 0.00 O ATOM 0 HA GLU A 5 -3.487 7.440 -4.026 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.866 7.952 -5.956 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.168 8.038 -6.380 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.324 5.752 -7.400 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.031 5.705 -7.007 1.00 0.00 H new ATOM 86 N SER A 6 -4.643 4.443 -4.694 1.00 0.00 N ATOM 87 CA SER A 6 -5.594 3.406 -4.327 1.00 0.00 C ATOM 88 C SER A 6 -4.891 2.050 -4.349 1.00 0.00 C ATOM 89 O SER A 6 -3.797 1.926 -4.898 1.00 0.00 O ATOM 90 CB SER A 6 -6.779 3.420 -5.301 1.00 0.00 C ATOM 91 OG SER A 6 -6.357 3.064 -6.603 1.00 0.00 O ATOM 0 H SER A 6 -3.896 4.100 -5.297 1.00 0.00 H new ATOM 0 HA SER A 6 -5.975 3.590 -3.322 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.546 2.725 -4.959 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.231 4.412 -5.318 1.00 0.00 H new ATOM 0 HG SER A 6 -7.126 3.076 -7.211 1.00 0.00 H new ATOM 97 N VAL A 7 -5.536 1.028 -3.775 1.00 0.00 N ATOM 98 CA VAL A 7 -5.041 -0.343 -3.807 1.00 0.00 C ATOM 99 C VAL A 7 -4.972 -0.858 -5.249 1.00 0.00 C ATOM 100 O VAL A 7 -4.014 -1.534 -5.613 1.00 0.00 O ATOM 101 CB VAL A 7 -5.879 -1.259 -2.895 1.00 0.00 C ATOM 102 CG1 VAL A 7 -5.783 -0.795 -1.435 1.00 0.00 C ATOM 103 CG2 VAL A 7 -7.356 -1.356 -3.304 1.00 0.00 C ATOM 0 H VAL A 7 -6.419 1.134 -3.275 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.025 -0.355 -3.411 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.454 -2.257 -3.006 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.381 -1.453 -0.804 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.743 -0.828 -1.111 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -6.157 0.225 -1.352 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.881 -2.018 -2.616 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.809 -0.365 -3.271 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.428 -1.754 -4.316 1.00 0.00 H new ATOM 113 N ALA A 8 -5.969 -0.517 -6.075 1.00 0.00 N ATOM 114 CA ALA A 8 -6.016 -0.900 -7.478 1.00 0.00 C ATOM 115 C ALA A 8 -4.832 -0.303 -8.241 1.00 0.00 C ATOM 116 O ALA A 8 -4.131 -1.024 -8.948 1.00 0.00 O ATOM 117 CB ALA A 8 -7.347 -0.450 -8.086 1.00 0.00 C ATOM 0 H ALA A 8 -6.771 0.039 -5.778 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.944 -1.985 -7.556 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.382 -0.737 -9.137 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -8.170 -0.925 -7.552 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.438 0.633 -8.002 1.00 0.00 H new ATOM 123 N ALA A 9 -4.607 1.008 -8.084 1.00 0.00 N ATOM 124 CA ALA A 9 -3.512 1.715 -8.731 1.00 0.00 C ATOM 125 C ALA A 9 -2.159 1.159 -8.286 1.00 0.00 C ATOM 126 O ALA A 9 -1.307 0.884 -9.128 1.00 0.00 O ATOM 127 CB ALA A 9 -3.621 3.210 -8.431 1.00 0.00 C ATOM 0 H ALA A 9 -5.189 1.606 -7.498 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.583 1.566 -9.809 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.801 3.739 -8.916 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.571 3.589 -8.809 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.570 3.370 -7.354 1.00 0.00 H new ATOM 133 N LEU A 10 -1.978 0.972 -6.972 1.00 0.00 N ATOM 134 CA LEU A 10 -0.788 0.380 -6.373 1.00 0.00 C ATOM 135 C LEU A 10 -0.478 -0.969 -7.023 1.00 0.00 C ATOM 136 O LEU A 10 0.635 -1.177 -7.504 1.00 0.00 O ATOM 137 CB LEU A 10 -1.002 0.268 -4.854 1.00 0.00 C ATOM 138 CG LEU A 10 0.186 -0.310 -4.061 1.00 0.00 C ATOM 139 CD1 LEU A 10 0.141 0.231 -2.626 1.00 0.00 C ATOM 140 CD2 LEU A 10 0.159 -1.844 -3.981 1.00 0.00 C ATOM 0 H LEU A 10 -2.680 1.238 -6.281 1.00 0.00 H new ATOM 0 HA LEU A 10 0.081 1.014 -6.548 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.231 1.259 -4.462 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.877 -0.356 -4.672 1.00 0.00 H new ATOM 0 HG LEU A 10 1.093 -0.010 -4.585 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.979 -0.174 -2.058 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.207 1.319 -2.645 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.795 -0.067 -2.154 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.020 -2.194 -3.411 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.758 -2.167 -3.488 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.196 -2.262 -4.987 1.00 0.00 H new ATOM 152 N ARG A 11 -1.465 -1.875 -7.037 1.00 0.00 N ATOM 153 CA ARG A 11 -1.317 -3.214 -7.584 1.00 0.00 C ATOM 154 C ARG A 11 -0.942 -3.168 -9.064 1.00 0.00 C ATOM 155 O ARG A 11 0.070 -3.745 -9.453 1.00 0.00 O ATOM 156 CB ARG A 11 -2.594 -4.029 -7.357 1.00 0.00 C ATOM 157 CG ARG A 11 -2.705 -4.482 -5.896 1.00 0.00 C ATOM 158 CD ARG A 11 -3.896 -5.423 -5.707 1.00 0.00 C ATOM 159 NE ARG A 11 -3.635 -6.719 -6.343 1.00 0.00 N ATOM 160 CZ ARG A 11 -4.553 -7.664 -6.598 1.00 0.00 C ATOM 161 NH1 ARG A 11 -5.843 -7.481 -6.281 1.00 0.00 N ATOM 162 NH2 ARG A 11 -4.165 -8.808 -7.176 1.00 0.00 N ATOM 0 H ARG A 11 -2.395 -1.689 -6.663 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.501 -3.710 -7.058 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.464 -3.429 -7.622 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.595 -4.900 -8.013 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.786 -4.986 -5.596 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.817 -3.612 -5.249 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.089 -5.566 -4.644 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.792 -4.975 -6.136 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.672 -6.919 -6.615 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.141 -6.612 -5.838 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.526 -8.211 -6.483 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.184 -8.951 -7.416 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.851 -9.536 -7.376 1.00 0.00 H new ATOM 176 N ARG A 12 -1.740 -2.480 -9.887 1.00 0.00 N ATOM 177 CA ARG A 12 -1.497 -2.371 -11.319 1.00 0.00 C ATOM 178 C ARG A 12 -0.084 -1.848 -11.596 1.00 0.00 C ATOM 179 O ARG A 12 0.635 -2.415 -12.417 1.00 0.00 O ATOM 180 CB ARG A 12 -2.565 -1.467 -11.950 1.00 0.00 C ATOM 181 CG ARG A 12 -2.417 -1.264 -13.467 1.00 0.00 C ATOM 182 CD ARG A 12 -2.596 -2.553 -14.281 1.00 0.00 C ATOM 183 NE ARG A 12 -1.376 -3.372 -14.314 1.00 0.00 N ATOM 184 CZ ARG A 12 -1.300 -4.600 -14.853 1.00 0.00 C ATOM 185 NH1 ARG A 12 -2.386 -5.189 -15.374 1.00 0.00 N ATOM 186 NH2 ARG A 12 -0.128 -5.246 -14.877 1.00 0.00 N ATOM 0 H ARG A 12 -2.574 -1.984 -9.572 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.566 -3.360 -11.771 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.548 -1.893 -11.748 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.533 -0.493 -11.462 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.150 -0.529 -13.800 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.431 -0.847 -13.675 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.411 -3.138 -13.855 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.886 -2.298 -15.300 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.530 -2.981 -13.900 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.283 -4.704 -15.364 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.315 -6.122 -15.780 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.705 -4.806 -14.486 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.068 -6.179 -15.286 1.00 0.00 H new ATOM 200 N CYS A 13 0.308 -0.776 -10.899 1.00 0.00 N ATOM 201 CA CYS A 13 1.601 -0.126 -11.048 1.00 0.00 C ATOM 202 C CYS A 13 2.755 -1.075 -10.722 1.00 0.00 C ATOM 203 O CYS A 13 3.684 -1.186 -11.519 1.00 0.00 O ATOM 204 CB CYS A 13 1.624 1.137 -10.184 1.00 0.00 C ATOM 205 SG CYS A 13 3.183 2.060 -10.128 1.00 0.00 S ATOM 0 H CYS A 13 -0.285 -0.330 -10.199 1.00 0.00 H new ATOM 0 HA CYS A 13 1.742 0.161 -12.090 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.844 1.809 -10.543 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.358 0.856 -9.165 1.00 0.00 H new ATOM 0 HG CYS A 13 3.044 3.100 -9.360 1.00 0.00 H new ATOM 210 N MET A 14 2.711 -1.766 -9.573 1.00 0.00 N ATOM 211 CA MET A 14 3.778 -2.691 -9.200 1.00 0.00 C ATOM 212 C MET A 14 3.798 -3.934 -10.100 1.00 0.00 C ATOM 213 O MET A 14 4.864 -4.505 -10.320 1.00 0.00 O ATOM 214 CB MET A 14 3.759 -3.011 -7.698 1.00 0.00 C ATOM 215 CG MET A 14 2.699 -4.026 -7.269 1.00 0.00 C ATOM 216 SD MET A 14 2.608 -4.243 -5.473 1.00 0.00 S ATOM 217 CE MET A 14 1.518 -5.685 -5.379 1.00 0.00 C ATOM 0 H MET A 14 1.952 -1.699 -8.895 1.00 0.00 H new ATOM 0 HA MET A 14 4.729 -2.189 -9.377 1.00 0.00 H new ATOM 0 HB2 MET A 14 4.740 -3.388 -7.409 1.00 0.00 H new ATOM 0 HB3 MET A 14 3.599 -2.085 -7.146 1.00 0.00 H new ATOM 0 HG2 MET A 14 1.726 -3.705 -7.640 1.00 0.00 H new ATOM 0 HG3 MET A 14 2.916 -4.987 -7.735 1.00 0.00 H new ATOM 0 HE1 MET A 14 1.358 -5.953 -4.335 1.00 0.00 H new ATOM 0 HE2 MET A 14 0.561 -5.449 -5.844 1.00 0.00 H new ATOM 0 HE3 MET A 14 1.978 -6.524 -5.902 1.00 0.00 H new