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 84:sc= 0.0387 USER MOD Single : 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 2.297 -16.247 -3.136 1.00 0.00 N ATOM 54 CA GLY A 6 1.525 -14.974 -3.352 1.00 0.00 C ATOM 55 C GLY A 6 1.586 -14.148 -2.062 1.00 0.00 C ATOM 56 O GLY A 6 1.471 -12.939 -2.062 1.00 0.00 O ATOM 0 HA2 GLY A 6 1.948 -14.410 -4.184 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.490 -15.197 -3.611 1.00 0.00 H new ATOM 60 N ALA A 7 1.775 -14.828 -0.966 1.00 0.00 N ATOM 61 CA ALA A 7 1.861 -14.170 0.369 1.00 0.00 C ATOM 62 C ALA A 7 3.076 -13.241 0.436 1.00 0.00 C ATOM 63 O ALA A 7 3.081 -12.258 1.150 1.00 0.00 O ATOM 64 CB ALA A 7 2.081 -15.273 1.403 1.00 0.00 C ATOM 0 H ALA A 7 1.876 -15.843 -0.939 1.00 0.00 H new ATOM 0 HA ALA A 7 0.953 -13.595 0.550 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.150 -14.831 2.397 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.245 -15.972 1.373 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.006 -15.804 1.177 1.00 0.00 H new ATOM 70 N LEU A 8 4.115 -13.558 -0.291 1.00 0.00 N ATOM 71 CA LEU A 8 5.352 -12.721 -0.269 1.00 0.00 C ATOM 72 C LEU A 8 5.156 -11.440 -1.092 1.00 0.00 C ATOM 73 O LEU A 8 5.463 -10.360 -0.626 1.00 0.00 O ATOM 74 CB LEU A 8 6.514 -13.543 -0.859 1.00 0.00 C ATOM 75 CG LEU A 8 7.881 -12.839 -0.613 1.00 0.00 C ATOM 76 CD1 LEU A 8 8.403 -13.123 0.811 1.00 0.00 C ATOM 77 CD2 LEU A 8 8.916 -13.357 -1.625 1.00 0.00 C ATOM 0 H LEU A 8 4.160 -14.370 -0.906 1.00 0.00 H new ATOM 0 HA LEU A 8 5.574 -12.435 0.759 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.527 -14.536 -0.409 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.360 -13.680 -1.929 1.00 0.00 H new ATOM 0 HG LEU A 8 7.734 -11.765 -0.731 1.00 0.00 H new ATOM 0 HD11 LEU A 8 9.359 -12.619 0.955 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.684 -12.754 1.542 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.535 -14.197 0.943 1.00 0.00 H new ATOM 0 HD21 LEU A 8 9.872 -12.864 -1.452 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.036 -14.434 -1.504 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.574 -13.141 -2.637 1.00 0.00 H new ATOM 89 N PHE A 9 4.610 -11.533 -2.283 1.00 0.00 N ATOM 90 CA PHE A 9 4.382 -10.259 -3.039 1.00 0.00 C ATOM 91 C PHE A 9 3.375 -9.428 -2.234 1.00 0.00 C ATOM 92 O PHE A 9 3.563 -8.244 -2.056 1.00 0.00 O ATOM 93 CB PHE A 9 3.826 -10.505 -4.444 1.00 0.00 C ATOM 94 CG PHE A 9 4.878 -11.198 -5.289 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.802 -10.439 -6.022 1.00 0.00 C ATOM 96 CD2 PHE A 9 4.928 -12.598 -5.341 1.00 0.00 C ATOM 97 CE1 PHE A 9 6.774 -11.078 -6.801 1.00 0.00 C ATOM 98 CE2 PHE A 9 5.900 -13.235 -6.121 1.00 0.00 C ATOM 99 CZ PHE A 9 6.823 -12.477 -6.850 1.00 0.00 C ATOM 0 H PHE A 9 4.323 -12.394 -2.748 1.00 0.00 H new ATOM 0 HA PHE A 9 5.335 -9.744 -3.161 1.00 0.00 H new ATOM 0 HB2 PHE A 9 2.927 -11.118 -4.389 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.539 -9.559 -4.904 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.764 -9.360 -5.985 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.217 -13.185 -4.779 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.486 -10.492 -7.364 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.938 -14.314 -6.160 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.573 -12.971 -7.450 1.00 0.00 H new ATOM 109 N LEU A 10 2.303 -10.006 -1.765 1.00 0.00 N ATOM 110 CA LEU A 10 1.304 -9.190 -1.011 1.00 0.00 C ATOM 111 C LEU A 10 1.965 -8.491 0.181 1.00 0.00 C ATOM 112 O LEU A 10 1.716 -7.332 0.449 1.00 0.00 O ATOM 113 CB LEU A 10 0.171 -10.100 -0.510 1.00 0.00 C ATOM 114 CG LEU A 10 -0.611 -10.715 -1.704 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.384 -11.955 -1.230 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.614 -9.697 -2.289 1.00 0.00 C ATOM 0 H LEU A 10 2.075 -10.995 -1.868 1.00 0.00 H new ATOM 0 HA LEU A 10 0.899 -8.430 -1.679 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.585 -10.896 0.109 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.510 -9.528 0.120 1.00 0.00 H new ATOM 0 HG LEU A 10 0.108 -10.989 -2.476 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.932 -12.385 -2.069 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.684 -12.692 -0.838 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.086 -11.669 -0.447 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.149 -10.151 -3.123 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.326 -9.404 -1.518 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.076 -8.816 -2.640 1.00 0.00 H new ATOM 128 N GLY A 11 2.789 -9.189 0.910 1.00 0.00 N ATOM 129 CA GLY A 11 3.450 -8.582 2.101 1.00 0.00 C ATOM 130 C GLY A 11 4.177 -7.278 1.737 1.00 0.00 C ATOM 131 O GLY A 11 4.046 -6.293 2.437 1.00 0.00 O ATOM 0 H GLY A 11 3.036 -10.162 0.731 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.704 -8.382 2.870 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.162 -9.291 2.524 1.00 0.00 H new ATOM 135 N PHE A 12 4.966 -7.240 0.687 1.00 0.00 N ATOM 136 CA PHE A 12 5.715 -5.982 0.340 1.00 0.00 C ATOM 137 C PHE A 12 4.907 -5.039 -0.562 1.00 0.00 C ATOM 138 O PHE A 12 4.988 -3.834 -0.422 1.00 0.00 O ATOM 139 CB PHE A 12 7.014 -6.318 -0.397 1.00 0.00 C ATOM 140 CG PHE A 12 7.891 -7.174 0.496 1.00 0.00 C ATOM 141 CD1 PHE A 12 8.593 -6.581 1.553 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.004 -8.556 0.274 1.00 0.00 C ATOM 143 CE1 PHE A 12 9.403 -7.362 2.384 1.00 0.00 C ATOM 144 CE2 PHE A 12 8.816 -9.336 1.105 1.00 0.00 C ATOM 145 CZ PHE A 12 9.516 -8.740 2.160 1.00 0.00 C ATOM 0 H PHE A 12 5.125 -8.024 0.054 1.00 0.00 H new ATOM 0 HA PHE A 12 5.914 -5.483 1.288 1.00 0.00 H new ATOM 0 HB2 PHE A 12 6.793 -6.847 -1.324 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.538 -5.402 -0.670 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.509 -5.518 1.727 1.00 0.00 H new ATOM 0 HD2 PHE A 12 7.464 -9.018 -0.539 1.00 0.00 H new ATOM 0 HE1 PHE A 12 9.942 -6.902 3.199 1.00 0.00 H new ATOM 0 HE2 PHE A 12 8.902 -10.399 0.932 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.143 -9.342 2.801 1.00 0.00 H new ATOM 155 N LEU A 13 4.135 -5.552 -1.482 1.00 0.00 N ATOM 156 CA LEU A 13 3.346 -4.647 -2.371 1.00 0.00 C ATOM 157 C LEU A 13 2.304 -3.896 -1.528 1.00 0.00 C ATOM 158 O LEU A 13 1.683 -2.957 -1.984 1.00 0.00 O ATOM 159 CB LEU A 13 2.650 -5.480 -3.480 1.00 0.00 C ATOM 160 CG LEU A 13 3.585 -5.728 -4.702 1.00 0.00 C ATOM 161 CD1 LEU A 13 3.687 -4.470 -5.590 1.00 0.00 C ATOM 162 CD2 LEU A 13 4.998 -6.154 -4.243 1.00 0.00 C ATOM 0 H LEU A 13 4.016 -6.550 -1.657 1.00 0.00 H new ATOM 0 HA LEU A 13 4.009 -3.923 -2.846 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.332 -6.437 -3.068 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.751 -4.961 -3.812 1.00 0.00 H new ATOM 0 HG LEU A 13 3.145 -6.536 -5.287 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.346 -4.673 -6.434 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.696 -4.203 -5.959 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.091 -3.644 -5.005 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.629 -6.320 -5.116 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.432 -5.368 -3.626 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.930 -7.075 -3.663 1.00 0.00 H new ATOM 174 N GLY A 14 2.110 -4.304 -0.299 1.00 0.00 N ATOM 175 CA GLY A 14 1.110 -3.620 0.576 1.00 0.00 C ATOM 176 C GLY A 14 1.698 -2.314 1.115 1.00 0.00 C ATOM 177 O GLY A 14 1.027 -1.302 1.184 1.00 0.00 O ATOM 0 H GLY A 14 2.603 -5.084 0.137 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.200 -3.414 0.012 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.831 -4.272 1.403 1.00 0.00 H new ATOM 181 N ALA A 15 2.942 -2.329 1.512 1.00 0.00 N ATOM 182 CA ALA A 15 3.607 -1.113 2.069 1.00 0.00 C ATOM 183 C ALA A 15 3.489 0.042 1.072 1.00 0.00 C ATOM 184 O ALA A 15 3.432 1.197 1.440 1.00 0.00 O ATOM 185 CB ALA A 15 5.082 -1.462 2.268 1.00 0.00 C ATOM 0 H ALA A 15 3.541 -3.154 1.473 1.00 0.00 H new ATOM 0 HA ALA A 15 3.142 -0.811 3.008 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.608 -0.599 2.675 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.168 -2.299 2.961 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.523 -1.737 1.310 1.00 0.00 H new ATOM 191 N ALA A 16 3.489 -0.278 -0.192 1.00 0.00 N ATOM 192 CA ALA A 16 3.421 0.761 -1.257 1.00 0.00 C ATOM 193 C ALA A 16 2.125 1.565 -1.146 1.00 0.00 C ATOM 194 O ALA A 16 2.139 2.780 -1.193 1.00 0.00 O ATOM 195 CB ALA A 16 3.508 0.037 -2.601 1.00 0.00 C ATOM 0 H ALA A 16 3.534 -1.236 -0.538 1.00 0.00 H new ATOM 0 HA ALA A 16 4.241 1.472 -1.156 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.461 0.766 -3.410 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.449 -0.510 -2.659 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.676 -0.661 -2.693 1.00 0.00 H new ATOM 201 N GLY A 17 1.006 0.911 -1.013 1.00 0.00 N ATOM 202 CA GLY A 17 -0.279 1.656 -0.918 1.00 0.00 C ATOM 203 C GLY A 17 -0.358 2.463 0.381 1.00 0.00 C ATOM 204 O GLY A 17 -0.881 3.559 0.435 1.00 0.00 O ATOM 0 H GLY A 17 0.925 -0.105 -0.966 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.377 2.326 -1.772 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.113 0.955 -0.965 1.00 0.00 H new ATOM 208 N SER A 18 0.125 1.865 1.435 1.00 0.00 N ATOM 209 CA SER A 18 0.074 2.483 2.794 1.00 0.00 C ATOM 210 C SER A 18 1.033 3.669 2.941 1.00 0.00 C ATOM 211 O SER A 18 0.845 4.545 3.762 1.00 0.00 O ATOM 212 CB SER A 18 0.521 1.409 3.785 1.00 0.00 C ATOM 213 OG SER A 18 -0.343 0.285 3.678 1.00 0.00 O ATOM 0 H SER A 18 0.566 0.946 1.411 1.00 0.00 H new ATOM 0 HA SER A 18 -0.938 2.847 2.970 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.550 1.113 3.579 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.500 1.803 4.801 1.00 0.00 H new ATOM 0 HG SER A 18 -0.040 -0.292 2.946 1.00 0.00 H new ATOM 219 N THR A 19 2.065 3.687 2.138 1.00 0.00 N ATOM 220 CA THR A 19 3.077 4.790 2.183 1.00 0.00 C ATOM 221 C THR A 19 2.636 5.920 1.251 1.00 0.00 C ATOM 222 O THR A 19 2.789 7.088 1.548 1.00 0.00 O ATOM 223 CB THR A 19 4.418 4.218 1.719 1.00 0.00 C ATOM 224 OG1 THR A 19 4.733 3.067 2.491 1.00 0.00 O ATOM 225 CG2 THR A 19 5.514 5.270 1.899 1.00 0.00 C ATOM 0 H THR A 19 2.254 2.970 1.438 1.00 0.00 H new ATOM 0 HA THR A 19 3.171 5.188 3.193 1.00 0.00 H new ATOM 0 HB THR A 19 4.351 3.943 0.666 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.590 2.262 1.951 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.469 4.861 1.568 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.272 6.152 1.306 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.583 5.547 2.951 1.00 0.00 H new ATOM 233 N MET A 20 2.101 5.566 0.115 1.00 0.00 N ATOM 234 CA MET A 20 1.650 6.583 -0.881 1.00 0.00 C ATOM 235 C MET A 20 0.313 7.182 -0.443 1.00 0.00 C ATOM 236 O MET A 20 -0.293 7.962 -1.150 1.00 0.00 O ATOM 237 CB MET A 20 1.503 5.877 -2.232 1.00 0.00 C ATOM 238 CG MET A 20 2.863 5.337 -2.689 1.00 0.00 C ATOM 239 SD MET A 20 3.941 6.722 -3.142 1.00 0.00 S ATOM 240 CE MET A 20 5.518 5.851 -2.970 1.00 0.00 C ATOM 0 H MET A 20 1.954 4.598 -0.171 1.00 0.00 H new ATOM 0 HA MET A 20 2.373 7.395 -0.958 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.787 5.060 -2.149 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.110 6.572 -2.974 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.321 4.752 -1.891 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.734 4.669 -3.541 1.00 0.00 H new ATOM 0 HE1 MET A 20 6.337 6.531 -3.207 1.00 0.00 H new ATOM 0 HE2 MET A 20 5.627 5.495 -1.946 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.541 5.003 -3.654 1.00 0.00 H new