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 85:sc= 0.0931 USER MOD Single : A 19 THR OG1 : rot -107:sc= 1.13 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N GLY A 6 2.386 -16.028 -3.230 1.00 0.00 N ATOM 54 CA GLY A 6 1.593 -14.764 -3.384 1.00 0.00 C ATOM 55 C GLY A 6 1.666 -13.985 -2.065 1.00 0.00 C ATOM 56 O GLY A 6 1.611 -12.772 -2.030 1.00 0.00 O ATOM 0 HA2 GLY A 6 1.991 -14.164 -4.202 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.557 -14.994 -3.632 1.00 0.00 H new ATOM 60 N ALA A 7 1.795 -14.698 -0.981 1.00 0.00 N ATOM 61 CA ALA A 7 1.878 -14.072 0.370 1.00 0.00 C ATOM 62 C ALA A 7 3.107 -13.169 0.466 1.00 0.00 C ATOM 63 O ALA A 7 3.123 -12.189 1.184 1.00 0.00 O ATOM 64 CB ALA A 7 2.067 -15.202 1.382 1.00 0.00 C ATOM 0 H ALA A 7 1.848 -15.717 -0.975 1.00 0.00 H new ATOM 0 HA ALA A 7 0.978 -13.486 0.557 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.132 -14.784 2.386 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.219 -15.885 1.328 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.985 -15.745 1.154 1.00 0.00 H new ATOM 70 N LEU A 8 4.141 -13.504 -0.255 1.00 0.00 N ATOM 71 CA LEU A 8 5.395 -12.696 -0.228 1.00 0.00 C ATOM 72 C LEU A 8 5.210 -11.421 -1.068 1.00 0.00 C ATOM 73 O LEU A 8 5.508 -10.331 -0.617 1.00 0.00 O ATOM 74 CB LEU A 8 6.548 -13.562 -0.797 1.00 0.00 C ATOM 75 CG LEU A 8 7.904 -13.158 -0.188 1.00 0.00 C ATOM 76 CD1 LEU A 8 9.018 -13.965 -0.866 1.00 0.00 C ATOM 77 CD2 LEU A 8 8.156 -11.652 -0.390 1.00 0.00 C ATOM 0 H LEU A 8 4.171 -14.316 -0.872 1.00 0.00 H new ATOM 0 HA LEU A 8 5.633 -12.399 0.793 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.352 -14.614 -0.589 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.587 -13.453 -1.881 1.00 0.00 H new ATOM 0 HG LEU A 8 7.893 -13.367 0.882 1.00 0.00 H new ATOM 0 HD11 LEU A 8 9.981 -13.684 -0.440 1.00 0.00 H new ATOM 0 HD12 LEU A 8 8.846 -15.029 -0.705 1.00 0.00 H new ATOM 0 HD13 LEU A 8 9.019 -13.756 -1.936 1.00 0.00 H new ATOM 0 HD21 LEU A 8 9.118 -11.382 0.046 1.00 0.00 H new ATOM 0 HD22 LEU A 8 8.164 -11.424 -1.456 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.365 -11.082 0.097 1.00 0.00 H new ATOM 89 N PHE A 9 4.673 -11.530 -2.263 1.00 0.00 N ATOM 90 CA PHE A 9 4.450 -10.272 -3.045 1.00 0.00 C ATOM 91 C PHE A 9 3.426 -9.427 -2.269 1.00 0.00 C ATOM 92 O PHE A 9 3.634 -8.246 -2.078 1.00 0.00 O ATOM 93 CB PHE A 9 3.918 -10.555 -4.468 1.00 0.00 C ATOM 94 CG PHE A 9 4.141 -9.358 -5.379 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.448 -8.988 -5.721 1.00 0.00 C ATOM 96 CD2 PHE A 9 3.053 -8.630 -5.892 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.671 -7.897 -6.570 1.00 0.00 C ATOM 98 CE2 PHE A 9 3.278 -7.539 -6.740 1.00 0.00 C ATOM 99 CZ PHE A 9 4.586 -7.174 -7.080 1.00 0.00 C ATOM 0 H PHE A 9 4.390 -12.399 -2.715 1.00 0.00 H new ATOM 0 HA PHE A 9 5.400 -9.750 -3.162 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.420 -11.430 -4.881 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.855 -10.790 -4.423 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.286 -9.546 -5.329 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.044 -8.912 -5.632 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.680 -7.613 -6.831 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.442 -6.979 -7.132 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.758 -6.334 -7.736 1.00 0.00 H new ATOM 109 N LEU A 10 2.321 -9.981 -1.833 1.00 0.00 N ATOM 110 CA LEU A 10 1.316 -9.142 -1.106 1.00 0.00 C ATOM 111 C LEU A 10 1.972 -8.483 0.119 1.00 0.00 C ATOM 112 O LEU A 10 1.748 -7.323 0.404 1.00 0.00 O ATOM 113 CB LEU A 10 0.120 -10.040 -0.670 1.00 0.00 C ATOM 114 CG LEU A 10 -1.014 -10.009 -1.718 1.00 0.00 C ATOM 115 CD1 LEU A 10 -0.539 -10.635 -3.035 1.00 0.00 C ATOM 116 CD2 LEU A 10 -2.210 -10.805 -1.188 1.00 0.00 C ATOM 0 H LEU A 10 2.073 -10.964 -1.946 1.00 0.00 H new ATOM 0 HA LEU A 10 0.949 -8.354 -1.764 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.463 -11.065 -0.532 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.262 -9.700 0.293 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.301 -8.973 -1.899 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.349 -10.606 -3.764 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.314 -10.074 -3.417 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.244 -11.670 -2.861 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.014 -10.787 -1.924 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.908 -11.836 -1.006 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.560 -10.359 -0.257 1.00 0.00 H new ATOM 128 N GLY A 11 2.762 -9.216 0.849 1.00 0.00 N ATOM 129 CA GLY A 11 3.412 -8.638 2.062 1.00 0.00 C ATOM 130 C GLY A 11 4.157 -7.343 1.716 1.00 0.00 C ATOM 131 O GLY A 11 4.059 -6.368 2.432 1.00 0.00 O ATOM 0 H GLY A 11 2.988 -10.193 0.660 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.658 -8.437 2.823 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.108 -9.361 2.486 1.00 0.00 H new ATOM 135 N PHE A 12 4.915 -7.310 0.648 1.00 0.00 N ATOM 136 CA PHE A 12 5.675 -6.065 0.290 1.00 0.00 C ATOM 137 C PHE A 12 4.851 -5.114 -0.590 1.00 0.00 C ATOM 138 O PHE A 12 4.968 -3.909 -0.476 1.00 0.00 O ATOM 139 CB PHE A 12 6.950 -6.436 -0.478 1.00 0.00 C ATOM 140 CG PHE A 12 7.785 -5.192 -0.714 1.00 0.00 C ATOM 141 CD1 PHE A 12 7.592 -4.426 -1.872 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.751 -4.805 0.226 1.00 0.00 C ATOM 143 CE1 PHE A 12 8.362 -3.277 -2.089 1.00 0.00 C ATOM 144 CE2 PHE A 12 9.522 -3.657 0.006 1.00 0.00 C ATOM 145 CZ PHE A 12 9.327 -2.892 -1.150 1.00 0.00 C ATOM 0 H PHE A 12 5.043 -8.092 0.005 1.00 0.00 H new ATOM 0 HA PHE A 12 5.912 -5.559 1.226 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.525 -7.170 0.086 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.691 -6.898 -1.431 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.849 -4.722 -2.597 1.00 0.00 H new ATOM 0 HD2 PHE A 12 8.900 -5.393 1.120 1.00 0.00 H new ATOM 0 HE1 PHE A 12 8.212 -2.687 -2.981 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.268 -3.361 0.729 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.920 -2.005 -1.318 1.00 0.00 H new ATOM 155 N LEU A 13 4.025 -5.625 -1.463 1.00 0.00 N ATOM 156 CA LEU A 13 3.210 -4.718 -2.333 1.00 0.00 C ATOM 157 C LEU A 13 2.218 -3.935 -1.452 1.00 0.00 C ATOM 158 O LEU A 13 1.679 -2.922 -1.847 1.00 0.00 O ATOM 159 CB LEU A 13 2.464 -5.569 -3.399 1.00 0.00 C ATOM 160 CG LEU A 13 2.338 -4.831 -4.759 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.613 -3.487 -4.579 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.732 -4.602 -5.410 1.00 0.00 C ATOM 0 H LEU A 13 3.877 -6.623 -1.613 1.00 0.00 H new ATOM 0 HA LEU A 13 3.852 -4.004 -2.850 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.995 -6.510 -3.546 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.469 -5.819 -3.030 1.00 0.00 H new ATOM 0 HG LEU A 13 1.752 -5.464 -5.425 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.534 -2.984 -5.543 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.615 -3.663 -4.179 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.176 -2.860 -3.888 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.609 -4.083 -6.361 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.350 -3.999 -4.745 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.216 -5.564 -5.582 1.00 0.00 H new ATOM 174 N GLY A 14 1.973 -4.400 -0.255 1.00 0.00 N ATOM 175 CA GLY A 14 1.019 -3.692 0.647 1.00 0.00 C ATOM 176 C GLY A 14 1.647 -2.393 1.154 1.00 0.00 C ATOM 177 O GLY A 14 0.993 -1.374 1.264 1.00 0.00 O ATOM 0 H GLY A 14 2.394 -5.242 0.137 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.094 -3.475 0.113 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.758 -4.333 1.489 1.00 0.00 H new ATOM 181 N ALA A 15 2.909 -2.427 1.478 1.00 0.00 N ATOM 182 CA ALA A 15 3.624 -1.228 2.001 1.00 0.00 C ATOM 183 C ALA A 15 3.503 -0.074 1.003 1.00 0.00 C ATOM 184 O ALA A 15 3.510 1.083 1.369 1.00 0.00 O ATOM 185 CB ALA A 15 5.095 -1.620 2.149 1.00 0.00 C ATOM 0 H ALA A 15 3.492 -3.261 1.400 1.00 0.00 H new ATOM 0 HA ALA A 15 3.201 -0.906 2.952 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.661 -0.770 2.531 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.181 -2.455 2.844 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.493 -1.914 1.178 1.00 0.00 H new ATOM 191 N ALA A 16 3.432 -0.386 -0.261 1.00 0.00 N ATOM 192 CA ALA A 16 3.356 0.661 -1.318 1.00 0.00 C ATOM 193 C ALA A 16 2.095 1.515 -1.168 1.00 0.00 C ATOM 194 O ALA A 16 2.160 2.729 -1.186 1.00 0.00 O ATOM 195 CB ALA A 16 3.374 -0.051 -2.671 1.00 0.00 C ATOM 0 H ALA A 16 3.423 -1.343 -0.613 1.00 0.00 H new ATOM 0 HA ALA A 16 4.204 1.341 -1.232 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.320 0.687 -3.471 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.296 -0.624 -2.768 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.519 -0.724 -2.739 1.00 0.00 H new ATOM 201 N GLY A 17 0.950 0.906 -1.042 1.00 0.00 N ATOM 202 CA GLY A 17 -0.305 1.703 -0.916 1.00 0.00 C ATOM 203 C GLY A 17 -0.344 2.486 0.397 1.00 0.00 C ATOM 204 O GLY A 17 -0.828 3.598 0.475 1.00 0.00 O ATOM 0 H GLY A 17 0.827 -0.106 -1.021 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.384 2.394 -1.755 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.167 1.037 -0.969 1.00 0.00 H new ATOM 208 N SER A 18 0.122 1.857 1.441 1.00 0.00 N ATOM 209 CA SER A 18 0.094 2.461 2.806 1.00 0.00 C ATOM 210 C SER A 18 1.082 3.620 2.958 1.00 0.00 C ATOM 211 O SER A 18 0.924 4.495 3.787 1.00 0.00 O ATOM 212 CB SER A 18 0.520 1.366 3.784 1.00 0.00 C ATOM 213 OG SER A 18 -0.362 0.258 3.661 1.00 0.00 O ATOM 0 H SER A 18 0.532 0.924 1.404 1.00 0.00 H new ATOM 0 HA SER A 18 -0.908 2.847 2.992 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.544 1.055 3.577 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.503 1.747 4.805 1.00 0.00 H new ATOM 0 HG SER A 18 -0.059 -0.322 2.931 1.00 0.00 H new ATOM 219 N THR A 19 2.103 3.616 2.143 1.00 0.00 N ATOM 220 CA THR A 19 3.144 4.690 2.177 1.00 0.00 C ATOM 221 C THR A 19 2.719 5.834 1.250 1.00 0.00 C ATOM 222 O THR A 19 2.915 6.995 1.544 1.00 0.00 O ATOM 223 CB THR A 19 4.470 4.072 1.697 1.00 0.00 C ATOM 224 OG1 THR A 19 4.231 3.307 0.523 1.00 0.00 O ATOM 225 CG2 THR A 19 5.055 3.166 2.787 1.00 0.00 C ATOM 0 H THR A 19 2.264 2.897 1.438 1.00 0.00 H new ATOM 0 HA THR A 19 3.264 5.090 3.184 1.00 0.00 H new ATOM 0 HB THR A 19 5.180 4.870 1.481 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.287 2.352 0.738 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.993 2.734 2.437 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.239 3.752 3.687 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.349 2.366 3.013 1.00 0.00 H new ATOM 233 N MET A 20 2.149 5.501 0.120 1.00 0.00 N ATOM 234 CA MET A 20 1.712 6.536 -0.862 1.00 0.00 C ATOM 235 C MET A 20 0.400 7.178 -0.406 1.00 0.00 C ATOM 236 O MET A 20 0.137 8.333 -0.671 1.00 0.00 O ATOM 237 CB MET A 20 1.519 5.851 -2.216 1.00 0.00 C ATOM 238 CG MET A 20 2.865 5.330 -2.724 1.00 0.00 C ATOM 239 SD MET A 20 2.607 4.370 -4.236 1.00 0.00 S ATOM 240 CE MET A 20 4.319 4.408 -4.823 1.00 0.00 C ATOM 0 H MET A 20 1.966 4.540 -0.167 1.00 0.00 H new ATOM 0 HA MET A 20 2.464 7.322 -0.939 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.811 5.027 -2.121 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.095 6.554 -2.933 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.539 6.164 -2.920 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.338 4.710 -1.963 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.393 3.864 -5.764 1.00 0.00 H new ATOM 0 HE2 MET A 20 4.628 5.442 -4.977 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.968 3.941 -4.082 1.00 0.00 H new