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 -110:sc= 1.31 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N GLY A 6 2.269 -15.905 -3.300 1.00 0.00 N ATOM 54 CA GLY A 6 1.527 -14.607 -3.429 1.00 0.00 C ATOM 55 C GLY A 6 1.623 -13.858 -2.092 1.00 0.00 C ATOM 56 O GLY A 6 1.577 -12.644 -2.029 1.00 0.00 O ATOM 0 HA2 GLY A 6 1.953 -14.005 -4.232 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.484 -14.791 -3.687 1.00 0.00 H new ATOM 60 N ALA A 7 1.750 -14.601 -1.027 1.00 0.00 N ATOM 61 CA ALA A 7 1.845 -14.017 0.343 1.00 0.00 C ATOM 62 C ALA A 7 3.096 -13.142 0.486 1.00 0.00 C ATOM 63 O ALA A 7 3.112 -12.178 1.225 1.00 0.00 O ATOM 64 CB ALA A 7 1.998 -15.182 1.322 1.00 0.00 C ATOM 0 H ALA A 7 1.793 -15.620 -1.050 1.00 0.00 H new ATOM 0 HA ALA A 7 0.959 -13.412 0.535 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.071 -14.796 2.339 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.131 -15.838 1.245 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.901 -15.743 1.081 1.00 0.00 H new ATOM 70 N LEU A 8 4.148 -13.481 -0.211 1.00 0.00 N ATOM 71 CA LEU A 8 5.411 -12.687 -0.116 1.00 0.00 C ATOM 72 C LEU A 8 5.284 -11.389 -0.918 1.00 0.00 C ATOM 73 O LEU A 8 5.614 -10.326 -0.422 1.00 0.00 O ATOM 74 CB LEU A 8 6.590 -13.517 -0.657 1.00 0.00 C ATOM 75 CG LEU A 8 6.556 -14.950 -0.087 1.00 0.00 C ATOM 76 CD1 LEU A 8 7.843 -15.685 -0.493 1.00 0.00 C ATOM 77 CD2 LEU A 8 6.445 -14.919 1.451 1.00 0.00 C ATOM 0 H LEU A 8 4.188 -14.278 -0.846 1.00 0.00 H new ATOM 0 HA LEU A 8 5.592 -12.439 0.930 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.547 -13.552 -1.746 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.532 -13.037 -0.391 1.00 0.00 H new ATOM 0 HG LEU A 8 5.686 -15.470 -0.488 1.00 0.00 H new ATOM 0 HD11 LEU A 8 7.825 -16.699 -0.093 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.912 -15.725 -1.580 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.707 -15.153 -0.094 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.422 -15.939 1.835 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.305 -14.394 1.867 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.530 -14.402 1.739 1.00 0.00 H new ATOM 89 N PHE A 9 4.767 -11.438 -2.125 1.00 0.00 N ATOM 90 CA PHE A 9 4.603 -10.143 -2.857 1.00 0.00 C ATOM 91 C PHE A 9 3.579 -9.310 -2.078 1.00 0.00 C ATOM 92 O PHE A 9 3.795 -8.136 -1.861 1.00 0.00 O ATOM 93 CB PHE A 9 4.100 -10.327 -4.293 1.00 0.00 C ATOM 94 CG PHE A 9 5.167 -11.025 -5.114 1.00 0.00 C ATOM 95 CD1 PHE A 9 6.168 -10.272 -5.745 1.00 0.00 C ATOM 96 CD2 PHE A 9 5.156 -12.421 -5.244 1.00 0.00 C ATOM 97 CE1 PHE A 9 7.156 -10.915 -6.502 1.00 0.00 C ATOM 98 CE2 PHE A 9 6.144 -13.061 -6.002 1.00 0.00 C ATOM 99 CZ PHE A 9 7.142 -12.309 -6.631 1.00 0.00 C ATOM 0 H PHE A 9 4.464 -12.279 -2.616 1.00 0.00 H new ATOM 0 HA PHE A 9 5.577 -9.658 -2.923 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.181 -10.914 -4.296 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.862 -9.359 -4.734 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.177 -9.196 -5.647 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.386 -13.003 -4.760 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.928 -10.335 -6.986 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.136 -14.136 -6.101 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.902 -12.804 -7.217 1.00 0.00 H new ATOM 109 N LEU A 10 2.469 -9.866 -1.658 1.00 0.00 N ATOM 110 CA LEU A 10 1.463 -9.039 -0.922 1.00 0.00 C ATOM 111 C LEU A 10 2.130 -8.335 0.266 1.00 0.00 C ATOM 112 O LEU A 10 1.900 -7.168 0.515 1.00 0.00 O ATOM 113 CB LEU A 10 0.328 -9.959 -0.432 1.00 0.00 C ATOM 114 CG LEU A 10 -0.663 -9.205 0.483 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.176 -7.926 -0.206 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.844 -10.132 0.799 1.00 0.00 C ATOM 0 H LEU A 10 2.218 -10.846 -1.791 1.00 0.00 H new ATOM 0 HA LEU A 10 1.054 -8.277 -1.585 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.207 -10.366 -1.290 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.753 -10.804 0.110 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.154 -8.916 1.402 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.872 -7.411 0.456 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.334 -7.270 -0.429 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.685 -8.191 -1.133 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.552 -9.612 1.445 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.341 -10.418 -0.128 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.480 -11.026 1.306 1.00 0.00 H new ATOM 128 N GLY A 11 2.946 -9.033 1.003 1.00 0.00 N ATOM 129 CA GLY A 11 3.618 -8.405 2.178 1.00 0.00 C ATOM 130 C GLY A 11 4.303 -7.093 1.772 1.00 0.00 C ATOM 131 O GLY A 11 4.186 -6.095 2.454 1.00 0.00 O ATOM 0 H GLY A 11 3.178 -10.013 0.844 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.886 -8.212 2.962 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.355 -9.093 2.593 1.00 0.00 H new ATOM 135 N PHE A 12 5.023 -7.075 0.674 1.00 0.00 N ATOM 136 CA PHE A 12 5.722 -5.823 0.230 1.00 0.00 C ATOM 137 C PHE A 12 4.839 -4.982 -0.704 1.00 0.00 C ATOM 138 O PHE A 12 4.884 -3.768 -0.673 1.00 0.00 O ATOM 139 CB PHE A 12 7.009 -6.185 -0.518 1.00 0.00 C ATOM 140 CG PHE A 12 7.947 -6.916 0.421 1.00 0.00 C ATOM 141 CD1 PHE A 12 8.672 -6.194 1.378 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.096 -8.311 0.341 1.00 0.00 C ATOM 143 CE1 PHE A 12 9.542 -6.860 2.251 1.00 0.00 C ATOM 144 CE2 PHE A 12 8.965 -8.975 1.213 1.00 0.00 C ATOM 145 CZ PHE A 12 9.687 -8.251 2.168 1.00 0.00 C ATOM 0 H PHE A 12 5.158 -7.879 0.062 1.00 0.00 H new ATOM 0 HA PHE A 12 5.946 -5.240 1.123 1.00 0.00 H new ATOM 0 HB2 PHE A 12 6.778 -6.811 -1.380 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.488 -5.283 -0.899 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.560 -5.122 1.443 1.00 0.00 H new ATOM 0 HD2 PHE A 12 7.539 -8.871 -0.395 1.00 0.00 H new ATOM 0 HE1 PHE A 12 10.101 -6.301 2.988 1.00 0.00 H new ATOM 0 HE2 PHE A 12 9.079 -10.047 1.149 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.357 -8.765 2.842 1.00 0.00 H new ATOM 155 N LEU A 13 4.034 -5.601 -1.527 1.00 0.00 N ATOM 156 CA LEU A 13 3.156 -4.812 -2.444 1.00 0.00 C ATOM 157 C LEU A 13 2.146 -4.020 -1.594 1.00 0.00 C ATOM 158 O LEU A 13 1.654 -2.983 -1.988 1.00 0.00 O ATOM 159 CB LEU A 13 2.432 -5.787 -3.416 1.00 0.00 C ATOM 160 CG LEU A 13 2.148 -5.146 -4.803 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.403 -3.812 -4.645 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.461 -4.930 -5.603 1.00 0.00 C ATOM 0 H LEU A 13 3.946 -6.614 -1.605 1.00 0.00 H new ATOM 0 HA LEU A 13 3.742 -4.110 -3.037 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.042 -6.680 -3.551 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.491 -6.108 -2.969 1.00 0.00 H new ATOM 0 HG LEU A 13 1.517 -5.838 -5.361 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.215 -3.382 -5.629 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.454 -3.983 -4.136 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.010 -3.123 -4.058 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.229 -4.480 -6.568 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.123 -4.268 -5.044 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.954 -5.889 -5.759 1.00 0.00 H new ATOM 174 N GLY A 14 1.847 -4.504 -0.418 1.00 0.00 N ATOM 175 CA GLY A 14 0.879 -3.792 0.467 1.00 0.00 C ATOM 176 C GLY A 14 1.521 -2.516 1.013 1.00 0.00 C ATOM 177 O GLY A 14 0.887 -1.487 1.130 1.00 0.00 O ATOM 0 H GLY A 14 2.233 -5.365 -0.031 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.025 -3.546 -0.090 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.579 -4.441 1.290 1.00 0.00 H new ATOM 181 N ALA A 15 2.777 -2.585 1.360 1.00 0.00 N ATOM 182 CA ALA A 15 3.506 -1.410 1.918 1.00 0.00 C ATOM 183 C ALA A 15 3.420 -0.232 0.943 1.00 0.00 C ATOM 184 O ALA A 15 3.441 0.917 1.334 1.00 0.00 O ATOM 185 CB ALA A 15 4.966 -1.833 2.079 1.00 0.00 C ATOM 0 H ALA A 15 3.343 -3.430 1.278 1.00 0.00 H new ATOM 0 HA ALA A 15 3.075 -1.099 2.870 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.543 -1.002 2.486 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.026 -2.684 2.758 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.372 -2.115 1.108 1.00 0.00 H new ATOM 191 N ALA A 16 3.359 -0.516 -0.328 1.00 0.00 N ATOM 192 CA ALA A 16 3.316 0.556 -1.364 1.00 0.00 C ATOM 193 C ALA A 16 2.072 1.430 -1.207 1.00 0.00 C ATOM 194 O ALA A 16 2.159 2.642 -1.199 1.00 0.00 O ATOM 195 CB ALA A 16 3.332 -0.131 -2.731 1.00 0.00 C ATOM 0 H ALA A 16 3.337 -1.465 -0.701 1.00 0.00 H new ATOM 0 HA ALA A 16 4.176 1.217 -1.257 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.301 0.623 -3.518 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.242 -0.722 -2.830 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.464 -0.784 -2.820 1.00 0.00 H new ATOM 201 N GLY A 17 0.912 0.842 -1.100 1.00 0.00 N ATOM 202 CA GLY A 17 -0.326 1.660 -0.968 1.00 0.00 C ATOM 203 C GLY A 17 -0.358 2.415 0.361 1.00 0.00 C ATOM 204 O GLY A 17 -0.816 3.536 0.460 1.00 0.00 O ATOM 0 H GLY A 17 0.768 -0.168 -1.098 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.384 2.370 -1.793 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.200 1.013 -1.042 1.00 0.00 H new ATOM 208 N SER A 18 0.085 1.750 1.393 1.00 0.00 N ATOM 209 CA SER A 18 0.062 2.320 2.772 1.00 0.00 C ATOM 210 C SER A 18 1.075 3.453 2.960 1.00 0.00 C ATOM 211 O SER A 18 0.930 4.312 3.807 1.00 0.00 O ATOM 212 CB SER A 18 0.452 1.194 3.726 1.00 0.00 C ATOM 213 OG SER A 18 0.473 1.691 5.056 1.00 0.00 O ATOM 0 H SER A 18 0.473 0.808 1.336 1.00 0.00 H new ATOM 0 HA SER A 18 -0.932 2.725 2.960 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.258 0.371 3.644 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.432 0.798 3.458 1.00 0.00 H new ATOM 0 HG SER A 18 0.722 0.970 5.671 1.00 0.00 H new ATOM 219 N THR A 19 2.105 3.443 2.155 1.00 0.00 N ATOM 220 CA THR A 19 3.170 4.491 2.225 1.00 0.00 C ATOM 221 C THR A 19 2.778 5.661 1.320 1.00 0.00 C ATOM 222 O THR A 19 2.996 6.814 1.641 1.00 0.00 O ATOM 223 CB THR A 19 4.486 3.856 1.746 1.00 0.00 C ATOM 224 OG1 THR A 19 4.247 3.124 0.553 1.00 0.00 O ATOM 225 CG2 THR A 19 5.039 2.911 2.820 1.00 0.00 C ATOM 0 H THR A 19 2.257 2.737 1.435 1.00 0.00 H new ATOM 0 HA THR A 19 3.290 4.865 3.242 1.00 0.00 H new ATOM 0 HB THR A 19 5.214 4.645 1.558 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.331 2.165 0.735 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.971 2.467 2.469 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.226 3.471 3.736 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.314 2.122 3.019 1.00 0.00 H new ATOM 233 N MET A 20 2.212 5.367 0.179 1.00 0.00 N ATOM 234 CA MET A 20 1.807 6.432 -0.784 1.00 0.00 C ATOM 235 C MET A 20 0.504 7.089 -0.322 1.00 0.00 C ATOM 236 O MET A 20 0.285 8.267 -0.522 1.00 0.00 O ATOM 237 CB MET A 20 1.610 5.780 -2.157 1.00 0.00 C ATOM 238 CG MET A 20 2.940 5.210 -2.661 1.00 0.00 C ATOM 239 SD MET A 20 4.055 6.569 -3.093 1.00 0.00 S ATOM 240 CE MET A 20 5.558 5.576 -3.274 1.00 0.00 C ATOM 0 H MET A 20 2.010 4.416 -0.131 1.00 0.00 H new ATOM 0 HA MET A 20 2.576 7.203 -0.840 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.867 4.986 -2.088 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.227 6.514 -2.866 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.394 4.584 -1.893 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.770 4.575 -3.530 1.00 0.00 H new ATOM 0 HE1 MET A 20 6.392 6.224 -3.545 1.00 0.00 H new ATOM 0 HE2 MET A 20 5.779 5.075 -2.331 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.410 4.830 -4.055 1.00 0.00 H new