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 -27:sc= 0.576 USER MOD Single : A 19 THR OG1 : rot -104:sc= 1.2 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N GLY A 6 2.345 -16.230 -3.216 1.00 0.00 N ATOM 54 CA GLY A 6 1.596 -14.940 -3.406 1.00 0.00 C ATOM 55 C GLY A 6 1.665 -14.131 -2.104 1.00 0.00 C ATOM 56 O GLY A 6 1.552 -12.922 -2.089 1.00 0.00 O ATOM 0 HA2 GLY A 6 2.029 -14.370 -4.228 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.558 -15.142 -3.670 1.00 0.00 H new ATOM 60 N ALA A 7 1.843 -14.823 -1.013 1.00 0.00 N ATOM 61 CA ALA A 7 1.921 -14.178 0.329 1.00 0.00 C ATOM 62 C ALA A 7 3.125 -13.235 0.423 1.00 0.00 C ATOM 63 O ALA A 7 3.100 -12.246 1.129 1.00 0.00 O ATOM 64 CB ALA A 7 2.139 -15.289 1.354 1.00 0.00 C ATOM 0 H ALA A 7 1.940 -15.838 -0.996 1.00 0.00 H new ATOM 0 HA ALA A 7 1.007 -13.610 0.504 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.202 -14.856 2.352 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.305 -15.990 1.314 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.066 -15.816 1.128 1.00 0.00 H new ATOM 70 N LEU A 8 4.186 -13.543 -0.276 1.00 0.00 N ATOM 71 CA LEU A 8 5.406 -12.679 -0.225 1.00 0.00 C ATOM 72 C LEU A 8 5.212 -11.416 -1.070 1.00 0.00 C ATOM 73 O LEU A 8 5.497 -10.324 -0.619 1.00 0.00 O ATOM 74 CB LEU A 8 6.626 -13.461 -0.747 1.00 0.00 C ATOM 75 CG LEU A 8 6.684 -14.872 -0.127 1.00 0.00 C ATOM 76 CD1 LEU A 8 8.029 -15.526 -0.482 1.00 0.00 C ATOM 77 CD2 LEU A 8 6.540 -14.801 1.407 1.00 0.00 C ATOM 0 H LEU A 8 4.262 -14.359 -0.883 1.00 0.00 H new ATOM 0 HA LEU A 8 5.574 -12.387 0.811 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.575 -13.539 -1.833 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.540 -12.917 -0.509 1.00 0.00 H new ATOM 0 HG LEU A 8 5.861 -15.464 -0.527 1.00 0.00 H new ATOM 0 HD11 LEU A 8 8.075 -16.524 -0.046 1.00 0.00 H new ATOM 0 HD12 LEU A 8 8.123 -15.599 -1.565 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.844 -14.920 -0.087 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.584 -15.807 1.824 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.351 -14.201 1.821 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.584 -14.344 1.662 1.00 0.00 H new ATOM 89 N PHE A 9 4.692 -11.535 -2.271 1.00 0.00 N ATOM 90 CA PHE A 9 4.471 -10.280 -3.058 1.00 0.00 C ATOM 91 C PHE A 9 3.442 -9.438 -2.284 1.00 0.00 C ATOM 92 O PHE A 9 3.625 -8.250 -2.119 1.00 0.00 O ATOM 93 CB PHE A 9 3.944 -10.570 -4.481 1.00 0.00 C ATOM 94 CG PHE A 9 4.151 -9.367 -5.388 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.452 -8.984 -5.736 1.00 0.00 C ATOM 96 CD2 PHE A 9 3.053 -8.646 -5.891 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.660 -7.886 -6.579 1.00 0.00 C ATOM 98 CE2 PHE A 9 3.265 -7.551 -6.736 1.00 0.00 C ATOM 99 CZ PHE A 9 4.567 -7.171 -7.080 1.00 0.00 C ATOM 0 H PHE A 9 4.421 -12.408 -2.724 1.00 0.00 H new ATOM 0 HA PHE A 9 5.419 -9.754 -3.176 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.459 -11.437 -4.895 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.884 -10.820 -4.437 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.297 -9.537 -5.353 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.048 -8.937 -5.625 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.665 -7.591 -6.843 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.422 -6.998 -7.123 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.728 -6.326 -7.732 1.00 0.00 H new ATOM 109 N LEU A 10 2.362 -10.013 -1.825 1.00 0.00 N ATOM 110 CA LEU A 10 1.343 -9.199 -1.099 1.00 0.00 C ATOM 111 C LEU A 10 1.981 -8.502 0.111 1.00 0.00 C ATOM 112 O LEU A 10 1.725 -7.346 0.383 1.00 0.00 O ATOM 113 CB LEU A 10 0.201 -10.125 -0.643 1.00 0.00 C ATOM 114 CG LEU A 10 -0.814 -9.384 0.256 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.320 -8.101 -0.434 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.998 -10.319 0.536 1.00 0.00 C ATOM 0 H LEU A 10 2.142 -11.004 -1.920 1.00 0.00 H new ATOM 0 HA LEU A 10 0.948 -8.430 -1.763 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.312 -10.526 -1.517 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.616 -10.974 -0.100 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.326 -9.101 1.189 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.033 -7.595 0.217 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.478 -7.439 -0.633 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.807 -8.361 -1.374 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.723 -9.808 1.170 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.472 -10.598 -0.405 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.641 -11.216 1.042 1.00 0.00 H new ATOM 128 N GLY A 11 2.792 -9.205 0.849 1.00 0.00 N ATOM 129 CA GLY A 11 3.428 -8.600 2.054 1.00 0.00 C ATOM 130 C GLY A 11 4.152 -7.294 1.705 1.00 0.00 C ATOM 131 O GLY A 11 4.027 -6.316 2.415 1.00 0.00 O ATOM 0 H GLY A 11 3.044 -10.177 0.670 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.668 -8.406 2.810 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.136 -9.306 2.488 1.00 0.00 H new ATOM 135 N PHE A 12 4.927 -7.250 0.650 1.00 0.00 N ATOM 136 CA PHE A 12 5.673 -5.992 0.302 1.00 0.00 C ATOM 137 C PHE A 12 4.850 -5.048 -0.581 1.00 0.00 C ATOM 138 O PHE A 12 4.947 -3.842 -0.455 1.00 0.00 O ATOM 139 CB PHE A 12 6.958 -6.333 -0.454 1.00 0.00 C ATOM 140 CG PHE A 12 7.824 -7.237 0.401 1.00 0.00 C ATOM 141 CD1 PHE A 12 8.460 -6.714 1.535 1.00 0.00 C ATOM 142 CD2 PHE A 12 7.991 -8.594 0.072 1.00 0.00 C ATOM 143 CE1 PHE A 12 9.260 -7.539 2.335 1.00 0.00 C ATOM 144 CE2 PHE A 12 8.791 -9.416 0.874 1.00 0.00 C ATOM 145 CZ PHE A 12 9.426 -8.889 2.005 1.00 0.00 C ATOM 0 H PHE A 12 5.078 -8.030 0.011 1.00 0.00 H new ATOM 0 HA PHE A 12 5.890 -5.493 1.246 1.00 0.00 H new ATOM 0 HB2 PHE A 12 6.718 -6.826 -1.396 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.500 -5.420 -0.701 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.333 -5.673 1.792 1.00 0.00 H new ATOM 0 HD2 PHE A 12 7.502 -9.002 -0.800 1.00 0.00 H new ATOM 0 HE1 PHE A 12 9.750 -7.133 3.208 1.00 0.00 H new ATOM 0 HE2 PHE A 12 8.919 -10.458 0.620 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.044 -9.524 2.623 1.00 0.00 H new ATOM 155 N LEU A 13 4.045 -5.564 -1.471 1.00 0.00 N ATOM 156 CA LEU A 13 3.234 -4.661 -2.345 1.00 0.00 C ATOM 157 C LEU A 13 2.234 -3.885 -1.467 1.00 0.00 C ATOM 158 O LEU A 13 1.667 -2.893 -1.874 1.00 0.00 O ATOM 159 CB LEU A 13 2.496 -5.519 -3.412 1.00 0.00 C ATOM 160 CG LEU A 13 2.373 -4.787 -4.777 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.646 -3.445 -4.606 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.770 -4.560 -5.423 1.00 0.00 C ATOM 0 H LEU A 13 3.913 -6.563 -1.632 1.00 0.00 H new ATOM 0 HA LEU A 13 3.874 -3.944 -2.860 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.031 -6.458 -3.553 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.500 -5.771 -3.047 1.00 0.00 H new ATOM 0 HG LEU A 13 1.789 -5.423 -5.443 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.569 -2.947 -5.573 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.647 -3.621 -4.208 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.205 -2.814 -3.916 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.651 -4.046 -6.377 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.384 -3.953 -4.758 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.255 -5.522 -5.588 1.00 0.00 H new ATOM 174 N GLY A 14 2.015 -4.336 -0.261 1.00 0.00 N ATOM 175 CA GLY A 14 1.053 -3.636 0.642 1.00 0.00 C ATOM 176 C GLY A 14 1.662 -2.332 1.163 1.00 0.00 C ATOM 177 O GLY A 14 0.995 -1.321 1.258 1.00 0.00 O ATOM 0 H GLY A 14 2.461 -5.161 0.140 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.129 -3.424 0.105 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.793 -4.284 1.479 1.00 0.00 H new ATOM 181 N ALA A 15 2.919 -2.350 1.514 1.00 0.00 N ATOM 182 CA ALA A 15 3.607 -1.140 2.052 1.00 0.00 C ATOM 183 C ALA A 15 3.487 0.014 1.055 1.00 0.00 C ATOM 184 O ALA A 15 3.450 1.171 1.422 1.00 0.00 O ATOM 185 CB ALA A 15 5.082 -1.505 2.229 1.00 0.00 C ATOM 0 H ALA A 15 3.514 -3.176 1.448 1.00 0.00 H new ATOM 0 HA ALA A 15 3.160 -0.829 2.996 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.625 -0.645 2.622 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.169 -2.339 2.925 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.504 -1.791 1.266 1.00 0.00 H new ATOM 191 N ALA A 16 3.467 -0.298 -0.211 1.00 0.00 N ATOM 192 CA ALA A 16 3.397 0.748 -1.270 1.00 0.00 C ATOM 193 C ALA A 16 2.115 1.573 -1.142 1.00 0.00 C ATOM 194 O ALA A 16 2.150 2.788 -1.173 1.00 0.00 O ATOM 195 CB ALA A 16 3.457 0.032 -2.619 1.00 0.00 C ATOM 0 H ALA A 16 3.497 -1.255 -0.563 1.00 0.00 H new ATOM 0 HA ALA A 16 4.228 1.446 -1.172 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.408 0.766 -3.423 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.390 -0.526 -2.693 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.615 -0.655 -2.704 1.00 0.00 H new ATOM 201 N GLY A 17 0.986 0.935 -1.016 1.00 0.00 N ATOM 202 CA GLY A 17 -0.288 1.702 -0.909 1.00 0.00 C ATOM 203 C GLY A 17 -0.352 2.500 0.396 1.00 0.00 C ATOM 204 O GLY A 17 -0.863 3.600 0.460 1.00 0.00 O ATOM 0 H GLY A 17 0.889 -0.080 -0.982 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.378 2.381 -1.757 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.133 1.015 -0.959 1.00 0.00 H new ATOM 208 N SER A 18 0.132 1.893 1.447 1.00 0.00 N ATOM 209 CA SER A 18 0.090 2.506 2.806 1.00 0.00 C ATOM 210 C SER A 18 1.055 3.686 2.958 1.00 0.00 C ATOM 211 O SER A 18 0.873 4.561 3.781 1.00 0.00 O ATOM 212 CB SER A 18 0.533 1.427 3.792 1.00 0.00 C ATOM 213 OG SER A 18 1.903 1.121 3.568 1.00 0.00 O ATOM 0 H SER A 18 0.567 0.971 1.418 1.00 0.00 H new ATOM 0 HA SER A 18 -0.920 2.876 2.983 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.388 1.772 4.816 1.00 0.00 H new ATOM 0 HB3 SER A 18 -0.077 0.532 3.668 1.00 0.00 H new ATOM 0 HG SER A 18 2.131 1.307 2.633 1.00 0.00 H new ATOM 219 N THR A 19 2.084 3.703 2.151 1.00 0.00 N ATOM 220 CA THR A 19 3.102 4.799 2.194 1.00 0.00 C ATOM 221 C THR A 19 2.662 5.931 1.261 1.00 0.00 C ATOM 222 O THR A 19 2.826 7.098 1.554 1.00 0.00 O ATOM 223 CB THR A 19 4.446 4.215 1.730 1.00 0.00 C ATOM 224 OG1 THR A 19 4.244 3.459 0.544 1.00 0.00 O ATOM 225 CG2 THR A 19 5.031 3.307 2.819 1.00 0.00 C ATOM 0 H THR A 19 2.266 2.987 1.448 1.00 0.00 H new ATOM 0 HA THR A 19 3.202 5.200 3.203 1.00 0.00 H new ATOM 0 HB THR A 19 5.142 5.031 1.536 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.269 2.503 0.757 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.983 2.899 2.480 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.188 3.885 3.729 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.338 2.491 3.023 1.00 0.00 H new ATOM 233 N MET A 20 2.116 5.582 0.125 1.00 0.00 N ATOM 234 CA MET A 20 1.668 6.604 -0.865 1.00 0.00 C ATOM 235 C MET A 20 0.343 7.221 -0.415 1.00 0.00 C ATOM 236 O MET A 20 -0.344 7.869 -1.179 1.00 0.00 O ATOM 237 CB MET A 20 1.495 5.904 -2.216 1.00 0.00 C ATOM 238 CG MET A 20 2.843 5.356 -2.699 1.00 0.00 C ATOM 239 SD MET A 20 3.932 6.732 -3.157 1.00 0.00 S ATOM 240 CE MET A 20 3.431 6.879 -4.893 1.00 0.00 C ATOM 0 H MET A 20 1.960 4.616 -0.162 1.00 0.00 H new ATOM 0 HA MET A 20 2.404 7.404 -0.947 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.775 5.091 -2.124 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.094 6.604 -2.949 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.306 4.759 -1.914 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.693 4.697 -3.555 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.993 7.684 -5.367 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.634 5.941 -5.411 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.365 7.100 -4.947 1.00 0.00 H new