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 93:sc= 1.25 USER MOD Single : A 19 THR OG1 : rot 106:sc= 1.25 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N GLY A 6 2.446 -16.300 -3.331 1.00 0.00 N ATOM 54 CA GLY A 6 1.609 -15.064 -3.501 1.00 0.00 C ATOM 55 C GLY A 6 1.663 -14.254 -2.195 1.00 0.00 C ATOM 56 O GLY A 6 1.503 -13.050 -2.177 1.00 0.00 O ATOM 0 HA2 GLY A 6 1.981 -14.466 -4.333 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.580 -15.333 -3.737 1.00 0.00 H new ATOM 60 N ALA A 7 1.882 -14.938 -1.107 1.00 0.00 N ATOM 61 CA ALA A 7 1.950 -14.295 0.239 1.00 0.00 C ATOM 62 C ALA A 7 3.126 -13.314 0.338 1.00 0.00 C ATOM 63 O ALA A 7 3.072 -12.339 1.061 1.00 0.00 O ATOM 64 CB ALA A 7 2.212 -15.408 1.254 1.00 0.00 C ATOM 0 H ALA A 7 2.021 -15.948 -1.094 1.00 0.00 H new ATOM 0 HA ALA A 7 1.021 -13.754 0.419 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.269 -14.981 2.255 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.400 -16.134 1.215 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.153 -15.903 1.016 1.00 0.00 H new ATOM 70 N LEU A 8 4.193 -13.574 -0.369 1.00 0.00 N ATOM 71 CA LEU A 8 5.386 -12.671 -0.305 1.00 0.00 C ATOM 72 C LEU A 8 5.144 -11.387 -1.108 1.00 0.00 C ATOM 73 O LEU A 8 5.417 -10.304 -0.625 1.00 0.00 O ATOM 74 CB LEU A 8 6.622 -13.399 -0.865 1.00 0.00 C ATOM 75 CG LEU A 8 6.727 -14.826 -0.289 1.00 0.00 C ATOM 76 CD1 LEU A 8 8.074 -15.438 -0.704 1.00 0.00 C ATOM 77 CD2 LEU A 8 6.627 -14.801 1.249 1.00 0.00 C ATOM 0 H LEU A 8 4.293 -14.376 -0.992 1.00 0.00 H new ATOM 0 HA LEU A 8 5.556 -12.404 0.738 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.561 -13.445 -1.952 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.523 -12.836 -0.620 1.00 0.00 H new ATOM 0 HG LEU A 8 5.905 -15.426 -0.680 1.00 0.00 H new ATOM 0 HD11 LEU A 8 8.155 -16.447 -0.300 1.00 0.00 H new ATOM 0 HD12 LEU A 8 8.137 -15.476 -1.792 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.887 -14.825 -0.315 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.703 -15.817 1.635 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.437 -14.196 1.657 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.670 -14.372 1.544 1.00 0.00 H new ATOM 89 N PHE A 9 4.596 -11.475 -2.298 1.00 0.00 N ATOM 90 CA PHE A 9 4.323 -10.197 -3.028 1.00 0.00 C ATOM 91 C PHE A 9 3.285 -9.423 -2.207 1.00 0.00 C ATOM 92 O PHE A 9 3.432 -8.236 -2.001 1.00 0.00 O ATOM 93 CB PHE A 9 3.773 -10.430 -4.440 1.00 0.00 C ATOM 94 CG PHE A 9 4.839 -11.084 -5.296 1.00 0.00 C ATOM 95 CD1 PHE A 9 4.938 -12.480 -5.349 1.00 0.00 C ATOM 96 CD2 PHE A 9 5.727 -10.293 -6.038 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.924 -13.084 -6.141 1.00 0.00 C ATOM 98 CE2 PHE A 9 6.712 -10.898 -6.829 1.00 0.00 C ATOM 99 CZ PHE A 9 6.809 -12.292 -6.879 1.00 0.00 C ATOM 0 H PHE A 9 4.336 -12.337 -2.778 1.00 0.00 H new ATOM 0 HA PHE A 9 5.258 -9.648 -3.140 1.00 0.00 H new ATOM 0 HB2 PHE A 9 2.887 -11.063 -4.397 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.466 -9.483 -4.883 1.00 0.00 H new ATOM 0 HD1 PHE A 9 4.254 -13.092 -4.779 1.00 0.00 H new ATOM 0 HD2 PHE A 9 5.652 -9.216 -6.000 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.000 -14.161 -6.181 1.00 0.00 H new ATOM 0 HE2 PHE A 9 7.396 -10.288 -7.400 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.569 -12.758 -7.489 1.00 0.00 H new ATOM 109 N LEU A 10 2.231 -10.045 -1.753 1.00 0.00 N ATOM 110 CA LEU A 10 1.203 -9.288 -0.979 1.00 0.00 C ATOM 111 C LEU A 10 1.854 -8.587 0.229 1.00 0.00 C ATOM 112 O LEU A 10 1.588 -7.438 0.517 1.00 0.00 O ATOM 113 CB LEU A 10 0.110 -10.286 -0.511 1.00 0.00 C ATOM 114 CG LEU A 10 -1.268 -9.604 -0.408 1.00 0.00 C ATOM 115 CD1 LEU A 10 -2.280 -10.608 0.155 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.189 -8.370 0.511 1.00 0.00 C ATOM 0 H LEU A 10 2.037 -11.038 -1.883 1.00 0.00 H new ATOM 0 HA LEU A 10 0.753 -8.519 -1.606 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.053 -11.120 -1.210 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.385 -10.701 0.458 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.583 -9.276 -1.399 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.259 -10.134 0.232 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.345 -11.470 -0.509 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.957 -10.935 1.143 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.170 -7.899 0.573 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.870 -8.678 1.507 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.471 -7.658 0.104 1.00 0.00 H new ATOM 128 N GLY A 11 2.692 -9.284 0.943 1.00 0.00 N ATOM 129 CA GLY A 11 3.346 -8.686 2.142 1.00 0.00 C ATOM 130 C GLY A 11 4.041 -7.358 1.809 1.00 0.00 C ATOM 131 O GLY A 11 3.898 -6.396 2.538 1.00 0.00 O ATOM 0 H GLY A 11 2.955 -10.250 0.747 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.599 -8.521 2.919 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.076 -9.387 2.546 1.00 0.00 H new ATOM 135 N PHE A 12 4.813 -7.275 0.751 1.00 0.00 N ATOM 136 CA PHE A 12 5.531 -5.992 0.429 1.00 0.00 C ATOM 137 C PHE A 12 4.690 -5.038 -0.432 1.00 0.00 C ATOM 138 O PHE A 12 4.760 -3.836 -0.268 1.00 0.00 O ATOM 139 CB PHE A 12 6.830 -6.286 -0.334 1.00 0.00 C ATOM 140 CG PHE A 12 7.635 -5.008 -0.490 1.00 0.00 C ATOM 141 CD1 PHE A 12 7.405 -4.165 -1.587 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.605 -4.667 0.462 1.00 0.00 C ATOM 143 CE1 PHE A 12 8.145 -2.985 -1.730 1.00 0.00 C ATOM 144 CE2 PHE A 12 9.344 -3.486 0.317 1.00 0.00 C ATOM 145 CZ PHE A 12 9.112 -2.646 -0.778 1.00 0.00 C ATOM 0 H PHE A 12 4.979 -8.038 0.095 1.00 0.00 H new ATOM 0 HA PHE A 12 5.733 -5.512 1.387 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.416 -7.033 0.202 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.600 -6.704 -1.314 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.657 -4.426 -2.321 1.00 0.00 H new ATOM 0 HD2 PHE A 12 8.783 -5.315 1.308 1.00 0.00 H new ATOM 0 HE1 PHE A 12 7.969 -2.336 -2.576 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.093 -3.224 1.050 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.681 -1.734 -0.888 1.00 0.00 H new ATOM 155 N LEU A 13 3.899 -5.542 -1.341 1.00 0.00 N ATOM 156 CA LEU A 13 3.072 -4.627 -2.185 1.00 0.00 C ATOM 157 C LEU A 13 2.100 -3.862 -1.273 1.00 0.00 C ATOM 158 O LEU A 13 1.514 -2.872 -1.665 1.00 0.00 O ATOM 159 CB LEU A 13 2.290 -5.458 -3.241 1.00 0.00 C ATOM 160 CG LEU A 13 3.106 -5.659 -4.555 1.00 0.00 C ATOM 161 CD1 LEU A 13 3.075 -4.387 -5.427 1.00 0.00 C ATOM 162 CD2 LEU A 13 4.573 -6.046 -4.251 1.00 0.00 C ATOM 0 H LEU A 13 3.789 -6.537 -1.536 1.00 0.00 H new ATOM 0 HA LEU A 13 3.710 -3.916 -2.710 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.037 -6.431 -2.820 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.350 -4.956 -3.472 1.00 0.00 H new ATOM 0 HG LEU A 13 2.636 -6.475 -5.104 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.652 -4.555 -6.337 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.044 -4.151 -5.690 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.508 -3.555 -4.872 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.116 -6.179 -5.187 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.044 -5.255 -3.667 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.594 -6.977 -3.684 1.00 0.00 H new ATOM 174 N GLY A 14 1.930 -4.315 -0.057 1.00 0.00 N ATOM 175 CA GLY A 14 1.003 -3.625 0.894 1.00 0.00 C ATOM 176 C GLY A 14 1.736 -2.470 1.584 1.00 0.00 C ATOM 177 O GLY A 14 1.166 -1.727 2.358 1.00 0.00 O ATOM 0 H GLY A 14 2.397 -5.139 0.322 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.132 -3.247 0.358 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.637 -4.333 1.638 1.00 0.00 H new ATOM 181 N ALA A 15 2.997 -2.297 1.274 1.00 0.00 N ATOM 182 CA ALA A 15 3.793 -1.173 1.863 1.00 0.00 C ATOM 183 C ALA A 15 3.649 0.054 0.957 1.00 0.00 C ATOM 184 O ALA A 15 3.585 1.183 1.399 1.00 0.00 O ATOM 185 CB ALA A 15 5.267 -1.582 1.934 1.00 0.00 C ATOM 0 H ALA A 15 3.516 -2.894 0.630 1.00 0.00 H new ATOM 0 HA ALA A 15 3.433 -0.942 2.865 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.851 -0.767 2.362 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.369 -2.469 2.560 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.632 -1.802 0.931 1.00 0.00 H new ATOM 191 N ALA A 16 3.645 -0.198 -0.323 1.00 0.00 N ATOM 192 CA ALA A 16 3.558 0.891 -1.338 1.00 0.00 C ATOM 193 C ALA A 16 2.247 1.668 -1.209 1.00 0.00 C ATOM 194 O ALA A 16 2.238 2.882 -1.219 1.00 0.00 O ATOM 195 CB ALA A 16 3.676 0.229 -2.713 1.00 0.00 C ATOM 0 H ALA A 16 3.700 -1.137 -0.718 1.00 0.00 H new ATOM 0 HA ALA A 16 4.358 1.617 -1.190 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.617 0.991 -3.490 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.631 -0.291 -2.786 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.863 -0.486 -2.844 1.00 0.00 H new ATOM 201 N GLY A 17 1.138 0.988 -1.105 1.00 0.00 N ATOM 202 CA GLY A 17 -0.162 1.708 -0.996 1.00 0.00 C ATOM 203 C GLY A 17 -0.259 2.483 0.320 1.00 0.00 C ATOM 204 O GLY A 17 -0.812 3.562 0.398 1.00 0.00 O ATOM 0 H GLY A 17 1.076 -0.030 -1.091 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.271 2.396 -1.835 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.983 0.994 -1.061 1.00 0.00 H new ATOM 208 N SER A 18 0.243 1.881 1.362 1.00 0.00 N ATOM 209 CA SER A 18 0.175 2.474 2.729 1.00 0.00 C ATOM 210 C SER A 18 1.096 3.686 2.893 1.00 0.00 C ATOM 211 O SER A 18 0.890 4.541 3.732 1.00 0.00 O ATOM 212 CB SER A 18 0.658 1.399 3.701 1.00 0.00 C ATOM 213 OG SER A 18 -0.161 0.246 3.571 1.00 0.00 O ATOM 0 H SER A 18 0.711 0.976 1.322 1.00 0.00 H new ATOM 0 HA SER A 18 -0.848 2.803 2.913 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.698 1.146 3.494 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.619 1.773 4.724 1.00 0.00 H new ATOM 0 HG SER A 18 0.242 -0.371 2.925 1.00 0.00 H new ATOM 219 N THR A 19 2.118 3.748 2.081 1.00 0.00 N ATOM 220 CA THR A 19 3.100 4.877 2.133 1.00 0.00 C ATOM 221 C THR A 19 2.617 6.011 1.227 1.00 0.00 C ATOM 222 O THR A 19 2.752 7.177 1.541 1.00 0.00 O ATOM 223 CB THR A 19 4.449 4.345 1.643 1.00 0.00 C ATOM 224 OG1 THR A 19 4.813 3.206 2.408 1.00 0.00 O ATOM 225 CG2 THR A 19 5.513 5.432 1.801 1.00 0.00 C ATOM 0 H THR A 19 2.320 3.048 1.367 1.00 0.00 H new ATOM 0 HA THR A 19 3.197 5.263 3.148 1.00 0.00 H new ATOM 0 HB THR A 19 4.372 4.066 0.592 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.697 2.397 1.867 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.474 5.054 1.452 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.231 6.305 1.212 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.593 5.713 2.851 1.00 0.00 H new ATOM 233 N MET A 20 2.069 5.668 0.092 1.00 0.00 N ATOM 234 CA MET A 20 1.580 6.693 -0.876 1.00 0.00 C ATOM 235 C MET A 20 0.244 7.264 -0.400 1.00 0.00 C ATOM 236 O MET A 20 -0.218 8.280 -0.880 1.00 0.00 O ATOM 237 CB MET A 20 1.415 6.007 -2.236 1.00 0.00 C ATOM 238 CG MET A 20 1.093 7.050 -3.310 1.00 0.00 C ATOM 239 SD MET A 20 1.113 6.260 -4.939 1.00 0.00 S ATOM 240 CE MET A 20 0.307 7.600 -5.851 1.00 0.00 C ATOM 0 H MET A 20 1.937 4.703 -0.211 1.00 0.00 H new ATOM 0 HA MET A 20 2.288 7.518 -0.954 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.329 5.473 -2.497 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.617 5.266 -2.185 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.116 7.494 -3.121 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.822 7.859 -3.277 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.214 7.321 -6.901 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.684 7.779 -5.434 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.905 8.508 -5.768 1.00 0.00 H new