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 Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -113:sc= 1.19 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N GLY A 6 2.435 -15.950 -3.264 1.00 0.00 N ATOM 54 CA GLY A 6 1.471 -14.811 -3.344 1.00 0.00 C ATOM 55 C GLY A 6 1.548 -14.023 -2.029 1.00 0.00 C ATOM 56 O GLY A 6 1.480 -12.811 -2.007 1.00 0.00 O ATOM 0 HA2 GLY A 6 1.714 -14.166 -4.188 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.459 -15.181 -3.507 1.00 0.00 H new ATOM 60 N ALA A 7 1.683 -14.723 -0.934 1.00 0.00 N ATOM 61 CA ALA A 7 1.763 -14.073 0.410 1.00 0.00 C ATOM 62 C ALA A 7 2.996 -13.167 0.496 1.00 0.00 C ATOM 63 O ALA A 7 3.011 -12.176 1.199 1.00 0.00 O ATOM 64 CB ALA A 7 1.931 -15.191 1.449 1.00 0.00 C ATOM 0 H ALA A 7 1.743 -15.741 -0.913 1.00 0.00 H new ATOM 0 HA ALA A 7 0.867 -13.477 0.583 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.993 -14.755 2.446 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.075 -15.864 1.400 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.844 -15.749 1.239 1.00 0.00 H new ATOM 70 N LEU A 8 4.035 -13.519 -0.213 1.00 0.00 N ATOM 71 CA LEU A 8 5.292 -12.717 -0.192 1.00 0.00 C ATOM 72 C LEU A 8 5.118 -11.453 -1.039 1.00 0.00 C ATOM 73 O LEU A 8 5.440 -10.365 -0.600 1.00 0.00 O ATOM 74 CB LEU A 8 6.438 -13.582 -0.751 1.00 0.00 C ATOM 75 CG LEU A 8 7.734 -12.760 -0.939 1.00 0.00 C ATOM 76 CD1 LEU A 8 8.099 -12.008 0.356 1.00 0.00 C ATOM 77 CD2 LEU A 8 8.875 -13.716 -1.318 1.00 0.00 C ATOM 0 H LEU A 8 4.066 -14.342 -0.815 1.00 0.00 H new ATOM 0 HA LEU A 8 5.526 -12.416 0.829 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.630 -14.414 -0.074 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.137 -14.011 -1.707 1.00 0.00 H new ATOM 0 HG LEU A 8 7.578 -12.025 -1.728 1.00 0.00 H new ATOM 0 HD11 LEU A 8 9.014 -11.437 0.199 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.289 -11.329 0.623 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.252 -12.725 1.162 1.00 0.00 H new ATOM 0 HD21 LEU A 8 9.796 -13.148 -1.454 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.015 -14.449 -0.523 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.626 -14.230 -2.246 1.00 0.00 H new ATOM 89 N PHE A 9 4.572 -11.569 -2.229 1.00 0.00 N ATOM 90 CA PHE A 9 4.360 -10.319 -3.021 1.00 0.00 C ATOM 91 C PHE A 9 3.342 -9.464 -2.246 1.00 0.00 C ATOM 92 O PHE A 9 3.551 -8.281 -2.071 1.00 0.00 O ATOM 93 CB PHE A 9 3.827 -10.606 -4.442 1.00 0.00 C ATOM 94 CG PHE A 9 4.066 -9.416 -5.359 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.379 -9.065 -5.703 1.00 0.00 C ATOM 96 CD2 PHE A 9 2.990 -8.673 -5.875 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.617 -7.979 -6.553 1.00 0.00 C ATOM 98 CE2 PHE A 9 3.230 -7.589 -6.727 1.00 0.00 C ATOM 99 CZ PHE A 9 4.543 -7.241 -7.066 1.00 0.00 C ATOM 0 H PHE A 9 4.275 -12.439 -2.670 1.00 0.00 H new ATOM 0 HA PHE A 9 5.313 -9.805 -3.146 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.320 -11.489 -4.849 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.761 -10.828 -4.397 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.209 -9.634 -5.311 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.976 -8.939 -5.614 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.630 -7.710 -6.814 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.402 -7.020 -7.123 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.728 -6.404 -7.723 1.00 0.00 H new ATOM 109 N LEU A 10 2.247 -10.016 -1.790 1.00 0.00 N ATOM 110 CA LEU A 10 1.249 -9.174 -1.059 1.00 0.00 C ATOM 111 C LEU A 10 1.907 -8.502 0.151 1.00 0.00 C ATOM 112 O LEU A 10 1.678 -7.341 0.427 1.00 0.00 O ATOM 113 CB LEU A 10 0.084 -10.057 -0.584 1.00 0.00 C ATOM 114 CG LEU A 10 -0.676 -10.667 -1.795 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.463 -11.905 -1.344 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.665 -9.646 -2.395 1.00 0.00 C ATOM 0 H LEU A 10 2.001 -11.001 -1.889 1.00 0.00 H new ATOM 0 HA LEU A 10 0.875 -8.403 -1.733 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.464 -10.856 0.053 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.603 -9.466 0.022 1.00 0.00 H new ATOM 0 HG LEU A 10 0.059 -10.941 -2.552 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.994 -12.329 -2.196 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.774 -12.647 -0.940 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.181 -11.620 -0.575 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.184 -10.096 -3.241 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.391 -9.354 -1.637 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.119 -8.765 -2.732 1.00 0.00 H new ATOM 128 N GLY A 11 2.702 -9.228 0.883 1.00 0.00 N ATOM 129 CA GLY A 11 3.356 -8.640 2.088 1.00 0.00 C ATOM 130 C GLY A 11 4.113 -7.358 1.724 1.00 0.00 C ATOM 131 O GLY A 11 4.031 -6.375 2.433 1.00 0.00 O ATOM 0 H GLY A 11 2.929 -10.205 0.700 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.603 -8.421 2.846 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.045 -9.364 2.523 1.00 0.00 H new ATOM 135 N PHE A 12 4.862 -7.341 0.650 1.00 0.00 N ATOM 136 CA PHE A 12 5.634 -6.107 0.278 1.00 0.00 C ATOM 137 C PHE A 12 4.812 -5.152 -0.600 1.00 0.00 C ATOM 138 O PHE A 12 4.939 -3.950 -0.493 1.00 0.00 O ATOM 139 CB PHE A 12 6.898 -6.493 -0.496 1.00 0.00 C ATOM 140 CG PHE A 12 7.752 -5.261 -0.732 1.00 0.00 C ATOM 141 CD1 PHE A 12 8.706 -4.875 0.220 1.00 0.00 C ATOM 142 CD2 PHE A 12 7.583 -4.502 -1.898 1.00 0.00 C ATOM 143 CE1 PHE A 12 9.491 -3.735 0.003 1.00 0.00 C ATOM 144 CE2 PHE A 12 8.368 -3.363 -2.113 1.00 0.00 C ATOM 145 CZ PHE A 12 9.321 -2.980 -1.162 1.00 0.00 C ATOM 0 H PHE A 12 4.975 -8.128 0.011 1.00 0.00 H new ATOM 0 HA PHE A 12 5.885 -5.600 1.210 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.465 -7.238 0.063 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.627 -6.947 -1.449 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.836 -5.456 1.121 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.847 -4.796 -2.631 1.00 0.00 H new ATOM 0 HE1 PHE A 12 10.228 -3.439 0.735 1.00 0.00 H new ATOM 0 HE2 PHE A 12 8.238 -2.780 -3.013 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.926 -2.101 -1.328 1.00 0.00 H new ATOM 155 N LEU A 13 3.974 -5.661 -1.464 1.00 0.00 N ATOM 156 CA LEU A 13 3.161 -4.752 -2.333 1.00 0.00 C ATOM 157 C LEU A 13 2.181 -3.958 -1.451 1.00 0.00 C ATOM 158 O LEU A 13 1.637 -2.951 -1.852 1.00 0.00 O ATOM 159 CB LEU A 13 2.403 -5.602 -3.393 1.00 0.00 C ATOM 160 CG LEU A 13 2.285 -4.872 -4.758 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.577 -3.519 -4.585 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.682 -4.666 -5.411 1.00 0.00 C ATOM 0 H LEU A 13 3.816 -6.658 -1.607 1.00 0.00 H new ATOM 0 HA LEU A 13 3.805 -4.045 -2.856 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.922 -6.550 -3.534 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.406 -5.837 -3.022 1.00 0.00 H new ATOM 0 HG LEU A 13 1.690 -5.501 -5.421 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.503 -3.021 -5.552 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.577 -3.680 -4.182 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.148 -2.895 -3.898 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.565 -4.152 -6.365 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.308 -4.066 -4.750 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.153 -5.635 -5.576 1.00 0.00 H new ATOM 174 N GLY A 14 1.956 -4.407 -0.244 1.00 0.00 N ATOM 175 CA GLY A 14 1.014 -3.687 0.663 1.00 0.00 C ATOM 176 C GLY A 14 1.659 -2.391 1.156 1.00 0.00 C ATOM 177 O GLY A 14 1.017 -1.363 1.256 1.00 0.00 O ATOM 0 H GLY A 14 2.385 -5.243 0.153 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.086 -3.465 0.136 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.755 -4.321 1.511 1.00 0.00 H new ATOM 181 N ALA A 15 2.921 -2.436 1.479 1.00 0.00 N ATOM 182 CA ALA A 15 3.648 -1.237 1.987 1.00 0.00 C ATOM 183 C ALA A 15 3.521 -0.091 0.979 1.00 0.00 C ATOM 184 O ALA A 15 3.537 1.071 1.332 1.00 0.00 O ATOM 185 CB ALA A 15 5.118 -1.633 2.123 1.00 0.00 C ATOM 0 H ALA A 15 3.495 -3.277 1.410 1.00 0.00 H new ATOM 0 HA ALA A 15 3.238 -0.907 2.941 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.691 -0.783 2.493 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.208 -2.464 2.823 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.505 -1.935 1.150 1.00 0.00 H new ATOM 191 N ALA A 16 3.434 -0.418 -0.280 1.00 0.00 N ATOM 192 CA ALA A 16 3.350 0.616 -1.349 1.00 0.00 C ATOM 193 C ALA A 16 2.094 1.475 -1.192 1.00 0.00 C ATOM 194 O ALA A 16 2.161 2.687 -1.228 1.00 0.00 O ATOM 195 CB ALA A 16 3.348 -0.117 -2.693 1.00 0.00 C ATOM 0 H ALA A 16 3.417 -1.380 -0.620 1.00 0.00 H new ATOM 0 HA ALA A 16 4.200 1.295 -1.285 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.287 0.609 -3.503 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.266 -0.696 -2.793 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.489 -0.787 -2.741 1.00 0.00 H new ATOM 201 N GLY A 17 0.947 0.870 -1.035 1.00 0.00 N ATOM 202 CA GLY A 17 -0.302 1.673 -0.899 1.00 0.00 C ATOM 203 C GLY A 17 -0.320 2.468 0.408 1.00 0.00 C ATOM 204 O GLY A 17 -0.799 3.581 0.484 1.00 0.00 O ATOM 0 H GLY A 17 0.821 -0.141 -0.995 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.389 2.357 -1.743 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.167 1.011 -0.935 1.00 0.00 H new ATOM 208 N SER A 18 0.158 1.842 1.449 1.00 0.00 N ATOM 209 CA SER A 18 0.152 2.452 2.812 1.00 0.00 C ATOM 210 C SER A 18 1.151 3.605 2.947 1.00 0.00 C ATOM 211 O SER A 18 1.008 4.487 3.770 1.00 0.00 O ATOM 212 CB SER A 18 0.580 1.357 3.787 1.00 0.00 C ATOM 213 OG SER A 18 0.550 1.869 5.113 1.00 0.00 O ATOM 0 H SER A 18 0.564 0.907 1.411 1.00 0.00 H new ATOM 0 HA SER A 18 -0.844 2.848 3.010 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.086 0.498 3.702 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.583 1.008 3.542 1.00 0.00 H new ATOM 0 HG SER A 18 0.823 1.168 5.741 1.00 0.00 H new ATOM 219 N THR A 19 2.168 3.588 2.125 1.00 0.00 N ATOM 220 CA THR A 19 3.217 4.654 2.148 1.00 0.00 C ATOM 221 C THR A 19 2.792 5.794 1.217 1.00 0.00 C ATOM 222 O THR A 19 3.003 6.957 1.499 1.00 0.00 O ATOM 223 CB THR A 19 4.535 4.026 1.666 1.00 0.00 C ATOM 224 OG1 THR A 19 4.289 3.261 0.494 1.00 0.00 O ATOM 225 CG2 THR A 19 5.116 3.116 2.757 1.00 0.00 C ATOM 0 H THR A 19 2.319 2.864 1.423 1.00 0.00 H new ATOM 0 HA THR A 19 3.347 5.058 3.152 1.00 0.00 H new ATOM 0 HB THR A 19 5.250 4.819 1.447 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.439 2.312 0.686 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.049 2.676 2.405 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.307 3.702 3.656 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.405 2.322 2.986 1.00 0.00 H new ATOM 233 N MET A 20 2.208 5.458 0.098 1.00 0.00 N ATOM 234 CA MET A 20 1.770 6.487 -0.891 1.00 0.00 C ATOM 235 C MET A 20 0.460 7.131 -0.438 1.00 0.00 C ATOM 236 O MET A 20 -0.008 8.090 -1.019 1.00 0.00 O ATOM 237 CB MET A 20 1.579 5.796 -2.242 1.00 0.00 C ATOM 238 CG MET A 20 2.925 5.269 -2.743 1.00 0.00 C ATOM 239 SD MET A 20 2.674 4.313 -4.259 1.00 0.00 S ATOM 240 CE MET A 20 4.417 4.155 -4.717 1.00 0.00 C ATOM 0 H MET A 20 2.012 4.496 -0.178 1.00 0.00 H new ATOM 0 HA MET A 20 2.521 7.272 -0.973 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.869 4.975 -2.145 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.160 6.496 -2.964 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.605 6.100 -2.933 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.390 4.645 -1.980 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.500 3.587 -5.644 1.00 0.00 H new ATOM 0 HE2 MET A 20 4.847 5.146 -4.859 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.956 3.636 -3.924 1.00 0.00 H new