USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 99 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 Set 1.1: A 18 SER OG : rot -29:sc= 0.666 USER MOD Set 1.2: A 19 THR OG1 : rot 105:sc= 1.15 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N GLY A 6 2.299 -16.256 -3.160 1.00 0.00 N ATOM 54 CA GLY A 6 1.542 -14.973 -3.369 1.00 0.00 C ATOM 55 C GLY A 6 1.613 -14.145 -2.078 1.00 0.00 C ATOM 56 O GLY A 6 1.488 -12.937 -2.076 1.00 0.00 O ATOM 0 HA2 GLY A 6 1.969 -14.413 -4.201 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.504 -15.184 -3.626 1.00 0.00 H new ATOM 60 N ALA A 7 1.809 -14.825 -0.982 1.00 0.00 N ATOM 61 CA ALA A 7 1.896 -14.171 0.357 1.00 0.00 C ATOM 62 C ALA A 7 3.100 -13.226 0.439 1.00 0.00 C ATOM 63 O ALA A 7 3.072 -12.231 1.136 1.00 0.00 O ATOM 64 CB ALA A 7 2.120 -15.278 1.388 1.00 0.00 C ATOM 0 H ALA A 7 1.916 -15.839 -0.958 1.00 0.00 H new ATOM 0 HA ALA A 7 0.984 -13.601 0.534 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.189 -14.839 2.383 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.285 -15.978 1.357 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.045 -15.807 1.159 1.00 0.00 H new ATOM 70 N LEU A 8 4.163 -13.538 -0.255 1.00 0.00 N ATOM 71 CA LEU A 8 5.385 -12.674 -0.209 1.00 0.00 C ATOM 72 C LEU A 8 5.189 -11.418 -1.065 1.00 0.00 C ATOM 73 O LEU A 8 5.477 -10.321 -0.622 1.00 0.00 O ATOM 74 CB LEU A 8 6.597 -13.464 -0.726 1.00 0.00 C ATOM 75 CG LEU A 8 6.656 -14.855 -0.069 1.00 0.00 C ATOM 76 CD1 LEU A 8 7.948 -15.562 -0.507 1.00 0.00 C ATOM 77 CD2 LEU A 8 6.633 -14.731 1.469 1.00 0.00 C ATOM 0 H LEU A 8 4.240 -14.359 -0.856 1.00 0.00 H new ATOM 0 HA LEU A 8 5.558 -12.371 0.824 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.534 -13.570 -1.809 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.514 -12.915 -0.512 1.00 0.00 H new ATOM 0 HG LEU A 8 5.787 -15.433 -0.383 1.00 0.00 H new ATOM 0 HD11 LEU A 8 7.997 -16.548 -0.046 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.955 -15.668 -1.592 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.810 -14.972 -0.195 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.675 -15.725 1.915 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.492 -14.148 1.800 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.715 -14.233 1.780 1.00 0.00 H new ATOM 89 N PHE A 9 4.669 -11.548 -2.263 1.00 0.00 N ATOM 90 CA PHE A 9 4.444 -10.300 -3.059 1.00 0.00 C ATOM 91 C PHE A 9 3.420 -9.455 -2.287 1.00 0.00 C ATOM 92 O PHE A 9 3.591 -8.263 -2.143 1.00 0.00 O ATOM 93 CB PHE A 9 3.912 -10.604 -4.478 1.00 0.00 C ATOM 94 CG PHE A 9 4.107 -9.404 -5.392 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.403 -9.017 -5.753 1.00 0.00 C ATOM 96 CD2 PHE A 9 3.002 -8.688 -5.886 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.599 -7.921 -6.602 1.00 0.00 C ATOM 98 CE2 PHE A 9 3.201 -7.594 -6.736 1.00 0.00 C ATOM 99 CZ PHE A 9 4.499 -7.212 -7.093 1.00 0.00 C ATOM 0 H PHE A 9 4.400 -12.425 -2.709 1.00 0.00 H new ATOM 0 HA PHE A 9 5.389 -9.773 -3.187 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.432 -11.469 -4.889 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.854 -10.862 -4.428 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.254 -9.565 -5.376 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.000 -8.982 -5.610 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.600 -7.623 -6.877 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.353 -7.045 -7.116 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.651 -6.368 -7.749 1.00 0.00 H new ATOM 109 N LEU A 10 2.353 -10.035 -1.805 1.00 0.00 N ATOM 110 CA LEU A 10 1.332 -9.223 -1.078 1.00 0.00 C ATOM 111 C LEU A 10 1.968 -8.510 0.124 1.00 0.00 C ATOM 112 O LEU A 10 1.703 -7.353 0.383 1.00 0.00 O ATOM 113 CB LEU A 10 0.200 -10.159 -0.610 1.00 0.00 C ATOM 114 CG LEU A 10 -0.817 -9.420 0.287 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.340 -8.149 -0.411 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.990 -10.366 0.584 1.00 0.00 C ATOM 0 H LEU A 10 2.144 -11.030 -1.882 1.00 0.00 H new ATOM 0 HA LEU A 10 0.928 -8.460 -1.744 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.313 -10.572 -1.478 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.626 -10.999 -0.062 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.327 -9.122 1.214 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.055 -7.645 0.239 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.506 -7.480 -0.621 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.830 -8.423 -1.346 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.717 -9.857 1.217 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.466 -10.660 -0.351 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.620 -11.254 1.097 1.00 0.00 H new ATOM 128 N GLY A 11 2.784 -9.201 0.869 1.00 0.00 N ATOM 129 CA GLY A 11 3.417 -8.582 2.069 1.00 0.00 C ATOM 130 C GLY A 11 4.144 -7.280 1.709 1.00 0.00 C ATOM 131 O GLY A 11 4.013 -6.295 2.409 1.00 0.00 O ATOM 0 H GLY A 11 3.042 -10.173 0.698 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.654 -8.379 2.821 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.123 -9.284 2.513 1.00 0.00 H new ATOM 135 N PHE A 12 4.927 -7.246 0.661 1.00 0.00 N ATOM 136 CA PHE A 12 5.676 -5.990 0.312 1.00 0.00 C ATOM 137 C PHE A 12 4.857 -5.043 -0.577 1.00 0.00 C ATOM 138 O PHE A 12 4.956 -3.839 -0.450 1.00 0.00 O ATOM 139 CB PHE A 12 6.964 -6.338 -0.445 1.00 0.00 C ATOM 140 CG PHE A 12 7.791 -5.083 -0.662 1.00 0.00 C ATOM 141 CD1 PHE A 12 7.597 -4.306 -1.811 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.746 -4.698 0.289 1.00 0.00 C ATOM 143 CE1 PHE A 12 8.358 -3.147 -2.010 1.00 0.00 C ATOM 144 CE2 PHE A 12 9.506 -3.540 0.090 1.00 0.00 C ATOM 145 CZ PHE A 12 9.312 -2.764 -1.061 1.00 0.00 C ATOM 0 H PHE A 12 5.083 -8.031 0.029 1.00 0.00 H new ATOM 0 HA PHE A 12 5.892 -5.489 1.256 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.541 -7.071 0.119 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.720 -6.794 -1.405 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.860 -4.601 -2.544 1.00 0.00 H new ATOM 0 HD2 PHE A 12 8.895 -5.296 1.176 1.00 0.00 H new ATOM 0 HE1 PHE A 12 8.208 -2.549 -2.897 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.242 -3.244 0.823 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.899 -1.871 -1.215 1.00 0.00 H new ATOM 155 N LEU A 13 4.057 -5.556 -1.471 1.00 0.00 N ATOM 156 CA LEU A 13 3.253 -4.651 -2.349 1.00 0.00 C ATOM 157 C LEU A 13 2.252 -3.868 -1.477 1.00 0.00 C ATOM 158 O LEU A 13 1.666 -2.894 -1.900 1.00 0.00 O ATOM 159 CB LEU A 13 2.517 -5.505 -3.422 1.00 0.00 C ATOM 160 CG LEU A 13 2.412 -4.777 -4.790 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.696 -3.427 -4.632 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.813 -4.565 -5.428 1.00 0.00 C ATOM 0 H LEU A 13 3.924 -6.554 -1.633 1.00 0.00 H new ATOM 0 HA LEU A 13 3.899 -3.938 -2.861 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.045 -6.449 -3.556 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.516 -5.748 -3.065 1.00 0.00 H new ATOM 0 HG LEU A 13 1.827 -5.412 -5.456 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.633 -2.933 -5.602 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.691 -3.591 -4.242 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.255 -2.797 -3.940 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.704 -4.053 -6.384 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.429 -3.961 -4.761 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.291 -5.532 -5.587 1.00 0.00 H new ATOM 174 N GLY A 14 2.052 -4.293 -0.257 1.00 0.00 N ATOM 175 CA GLY A 14 1.087 -3.589 0.640 1.00 0.00 C ATOM 176 C GLY A 14 1.696 -2.286 1.166 1.00 0.00 C ATOM 177 O GLY A 14 1.036 -1.268 1.234 1.00 0.00 O ATOM 0 H GLY A 14 2.517 -5.100 0.159 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.167 -3.374 0.097 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.820 -4.236 1.476 1.00 0.00 H new ATOM 181 N ALA A 15 2.944 -2.309 1.551 1.00 0.00 N ATOM 182 CA ALA A 15 3.620 -1.094 2.093 1.00 0.00 C ATOM 183 C ALA A 15 3.501 0.054 1.088 1.00 0.00 C ATOM 184 O ALA A 15 3.447 1.213 1.446 1.00 0.00 O ATOM 185 CB ALA A 15 5.096 -1.447 2.286 1.00 0.00 C ATOM 0 H ALA A 15 3.537 -3.138 1.512 1.00 0.00 H new ATOM 0 HA ALA A 15 3.163 -0.784 3.033 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.628 -0.582 2.682 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.183 -2.278 2.985 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.530 -1.732 1.328 1.00 0.00 H new ATOM 191 N ALA A 16 3.497 -0.274 -0.174 1.00 0.00 N ATOM 192 CA ALA A 16 3.425 0.757 -1.246 1.00 0.00 C ATOM 193 C ALA A 16 2.130 1.563 -1.139 1.00 0.00 C ATOM 194 O ALA A 16 2.143 2.776 -1.193 1.00 0.00 O ATOM 195 CB ALA A 16 3.509 0.024 -2.587 1.00 0.00 C ATOM 0 H ALA A 16 3.542 -1.235 -0.514 1.00 0.00 H new ATOM 0 HA ALA A 16 4.246 1.468 -1.151 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.459 0.747 -3.401 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.450 -0.523 -2.644 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.677 -0.675 -2.672 1.00 0.00 H new ATOM 201 N GLY A 17 1.010 0.909 -0.999 1.00 0.00 N ATOM 202 CA GLY A 17 -0.276 1.653 -0.904 1.00 0.00 C ATOM 203 C GLY A 17 -0.348 2.468 0.389 1.00 0.00 C ATOM 204 O GLY A 17 -0.869 3.564 0.439 1.00 0.00 O ATOM 0 H GLY A 17 0.930 -0.107 -0.946 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.379 2.317 -1.762 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.109 0.951 -0.942 1.00 0.00 H new ATOM 208 N SER A 18 0.138 1.875 1.446 1.00 0.00 N ATOM 209 CA SER A 18 0.092 2.501 2.800 1.00 0.00 C ATOM 210 C SER A 18 1.051 3.686 2.936 1.00 0.00 C ATOM 211 O SER A 18 0.866 4.569 3.753 1.00 0.00 O ATOM 212 CB SER A 18 0.541 1.433 3.795 1.00 0.00 C ATOM 213 OG SER A 18 1.933 1.195 3.632 1.00 0.00 O ATOM 0 H SER A 18 0.578 0.955 1.426 1.00 0.00 H new ATOM 0 HA SER A 18 -0.919 2.867 2.977 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.333 1.759 4.814 1.00 0.00 H new ATOM 0 HB3 SER A 18 -0.019 0.511 3.634 1.00 0.00 H new ATOM 0 HG SER A 18 2.189 1.373 2.703 1.00 0.00 H new ATOM 219 N THR A 19 2.081 3.700 2.130 1.00 0.00 N ATOM 220 CA THR A 19 3.092 4.803 2.166 1.00 0.00 C ATOM 221 C THR A 19 2.646 5.926 1.228 1.00 0.00 C ATOM 222 O THR A 19 2.802 7.096 1.517 1.00 0.00 O ATOM 223 CB THR A 19 4.433 4.229 1.699 1.00 0.00 C ATOM 224 OG1 THR A 19 4.755 3.087 2.481 1.00 0.00 O ATOM 225 CG2 THR A 19 5.527 5.287 1.861 1.00 0.00 C ATOM 0 H THR A 19 2.269 2.979 1.433 1.00 0.00 H new ATOM 0 HA THR A 19 3.190 5.207 3.174 1.00 0.00 H new ATOM 0 HB THR A 19 4.361 3.943 0.650 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.611 2.276 1.950 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.481 4.878 1.528 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.279 6.162 1.261 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.602 5.576 2.909 1.00 0.00 H new ATOM 233 N MET A 20 2.102 5.565 0.098 1.00 0.00 N ATOM 234 CA MET A 20 1.644 6.573 -0.901 1.00 0.00 C ATOM 235 C MET A 20 0.315 7.179 -0.447 1.00 0.00 C ATOM 236 O MET A 20 -0.028 8.290 -0.800 1.00 0.00 O ATOM 237 CB MET A 20 1.480 5.854 -2.247 1.00 0.00 C ATOM 238 CG MET A 20 1.255 6.876 -3.369 1.00 0.00 C ATOM 239 SD MET A 20 2.790 7.785 -3.680 1.00 0.00 S ATOM 240 CE MET A 20 2.045 9.238 -4.461 1.00 0.00 C ATOM 0 H MET A 20 1.953 4.595 -0.180 1.00 0.00 H new ATOM 0 HA MET A 20 2.367 7.383 -0.998 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.368 5.258 -2.460 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.637 5.164 -2.199 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.931 6.368 -4.277 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.461 7.568 -3.090 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.828 9.944 -4.739 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.499 8.932 -5.354 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.358 9.715 -3.762 1.00 0.00 H new