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 Set 1.1: A 18 SER OG : rot -24:sc= 0.801 USER MOD Set 1.2: A 19 THR OG1 : rot 100:sc= 1.12 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N GLY A 6 2.401 -16.089 -3.240 1.00 0.00 N ATOM 54 CA GLY A 6 1.621 -14.813 -3.402 1.00 0.00 C ATOM 55 C GLY A 6 1.680 -14.033 -2.084 1.00 0.00 C ATOM 56 O GLY A 6 1.556 -12.825 -2.040 1.00 0.00 O ATOM 0 HA2 GLY A 6 2.037 -14.216 -4.214 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.586 -15.033 -3.665 1.00 0.00 H new ATOM 60 N ALA A 7 1.874 -14.748 -1.012 1.00 0.00 N ATOM 61 CA ALA A 7 1.957 -14.135 0.344 1.00 0.00 C ATOM 62 C ALA A 7 3.164 -13.199 0.441 1.00 0.00 C ATOM 63 O ALA A 7 3.164 -12.240 1.187 1.00 0.00 O ATOM 64 CB ALA A 7 2.188 -15.271 1.341 1.00 0.00 C ATOM 0 H ALA A 7 1.982 -15.762 -1.020 1.00 0.00 H new ATOM 0 HA ALA A 7 1.044 -13.575 0.545 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.255 -14.862 2.349 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.358 -15.975 1.289 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.117 -15.787 1.096 1.00 0.00 H new ATOM 70 N LEU A 8 4.204 -13.486 -0.299 1.00 0.00 N ATOM 71 CA LEU A 8 5.436 -12.640 -0.256 1.00 0.00 C ATOM 72 C LEU A 8 5.223 -11.344 -1.047 1.00 0.00 C ATOM 73 O LEU A 8 5.497 -10.267 -0.550 1.00 0.00 O ATOM 74 CB LEU A 8 6.601 -13.447 -0.860 1.00 0.00 C ATOM 75 CG LEU A 8 7.872 -12.580 -1.027 1.00 0.00 C ATOM 76 CD1 LEU A 8 8.226 -11.871 0.293 1.00 0.00 C ATOM 77 CD2 LEU A 8 9.034 -13.487 -1.454 1.00 0.00 C ATOM 0 H LEU A 8 4.253 -14.279 -0.938 1.00 0.00 H new ATOM 0 HA LEU A 8 5.664 -12.371 0.775 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.824 -14.300 -0.219 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.303 -13.846 -1.829 1.00 0.00 H new ATOM 0 HG LEU A 8 7.689 -11.818 -1.785 1.00 0.00 H new ATOM 0 HD11 LEU A 8 9.123 -11.267 0.153 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.399 -11.228 0.594 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.408 -12.615 1.068 1.00 0.00 H new ATOM 0 HD21 LEU A 8 9.937 -12.889 -1.576 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.202 -14.247 -0.691 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.789 -13.971 -2.400 1.00 0.00 H new ATOM 89 N PHE A 9 4.696 -11.419 -2.247 1.00 0.00 N ATOM 90 CA PHE A 9 4.447 -10.135 -2.974 1.00 0.00 C ATOM 91 C PHE A 9 3.397 -9.358 -2.174 1.00 0.00 C ATOM 92 O PHE A 9 3.550 -8.172 -1.961 1.00 0.00 O ATOM 93 CB PHE A 9 3.929 -10.350 -4.399 1.00 0.00 C ATOM 94 CG PHE A 9 4.983 -11.076 -5.213 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.959 -10.347 -5.906 1.00 0.00 C ATOM 96 CD2 PHE A 9 4.983 -12.476 -5.276 1.00 0.00 C ATOM 97 CE1 PHE A 9 6.933 -11.018 -6.657 1.00 0.00 C ATOM 98 CE2 PHE A 9 5.956 -13.145 -6.026 1.00 0.00 C ATOM 99 CZ PHE A 9 6.931 -12.417 -6.717 1.00 0.00 C ATOM 0 H PHE A 9 4.437 -12.275 -2.737 1.00 0.00 H new ATOM 0 HA PHE A 9 5.390 -9.595 -3.059 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.006 -10.930 -4.379 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.693 -9.391 -4.861 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.960 -9.268 -5.861 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.230 -13.039 -4.745 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.686 -10.456 -7.190 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.955 -14.224 -6.072 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.682 -12.934 -7.296 1.00 0.00 H new ATOM 109 N LEU A 10 2.331 -9.977 -1.741 1.00 0.00 N ATOM 110 CA LEU A 10 1.291 -9.213 -0.987 1.00 0.00 C ATOM 111 C LEU A 10 1.921 -8.517 0.226 1.00 0.00 C ATOM 112 O LEU A 10 1.642 -7.370 0.510 1.00 0.00 O ATOM 113 CB LEU A 10 0.189 -10.190 -0.534 1.00 0.00 C ATOM 114 CG LEU A 10 -0.837 -9.503 0.394 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.395 -8.224 -0.258 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.985 -10.485 0.670 1.00 0.00 C ATOM 0 H LEU A 10 2.135 -10.969 -1.874 1.00 0.00 H new ATOM 0 HA LEU A 10 0.857 -8.447 -1.630 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.323 -10.592 -1.408 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.642 -11.034 -0.014 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.345 -9.223 1.326 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.115 -7.758 0.414 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.578 -7.529 -0.453 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.887 -8.479 -1.197 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.718 -10.013 1.325 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.462 -10.760 -0.270 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.591 -11.380 1.152 1.00 0.00 H new ATOM 128 N GLY A 11 2.756 -9.207 0.948 1.00 0.00 N ATOM 129 CA GLY A 11 3.391 -8.598 2.152 1.00 0.00 C ATOM 130 C GLY A 11 4.064 -7.265 1.802 1.00 0.00 C ATOM 131 O GLY A 11 3.916 -6.295 2.518 1.00 0.00 O ATOM 0 H GLY A 11 3.029 -10.171 0.757 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.638 -8.438 2.923 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.129 -9.285 2.565 1.00 0.00 H new ATOM 135 N PHE A 12 4.819 -7.191 0.731 1.00 0.00 N ATOM 136 CA PHE A 12 5.513 -5.908 0.372 1.00 0.00 C ATOM 137 C PHE A 12 4.639 -5.002 -0.506 1.00 0.00 C ATOM 138 O PHE A 12 4.686 -3.794 -0.383 1.00 0.00 O ATOM 139 CB PHE A 12 6.805 -6.208 -0.399 1.00 0.00 C ATOM 140 CG PHE A 12 7.573 -4.921 -0.633 1.00 0.00 C ATOM 141 CD1 PHE A 12 7.333 -4.157 -1.784 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.524 -4.490 0.302 1.00 0.00 C ATOM 143 CE1 PHE A 12 8.041 -2.969 -1.999 1.00 0.00 C ATOM 144 CE2 PHE A 12 9.234 -3.303 0.086 1.00 0.00 C ATOM 145 CZ PHE A 12 8.992 -2.542 -1.063 1.00 0.00 C ATOM 0 H PHE A 12 4.986 -7.965 0.087 1.00 0.00 H new ATOM 0 HA PHE A 12 5.725 -5.393 1.309 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.419 -6.912 0.162 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.569 -6.680 -1.353 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.600 -4.486 -2.506 1.00 0.00 H new ATOM 0 HD2 PHE A 12 8.709 -5.075 1.191 1.00 0.00 H new ATOM 0 HE1 PHE A 12 7.854 -2.382 -2.886 1.00 0.00 H new ATOM 0 HE2 PHE A 12 9.969 -2.975 0.806 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.538 -1.625 -1.228 1.00 0.00 H new ATOM 155 N LEU A 13 3.842 -5.553 -1.383 1.00 0.00 N ATOM 156 CA LEU A 13 2.982 -4.684 -2.242 1.00 0.00 C ATOM 157 C LEU A 13 2.024 -3.901 -1.325 1.00 0.00 C ATOM 158 O LEU A 13 1.496 -2.869 -1.685 1.00 0.00 O ATOM 159 CB LEU A 13 2.198 -5.577 -3.246 1.00 0.00 C ATOM 160 CG LEU A 13 1.950 -4.868 -4.605 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.249 -3.518 -4.392 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.274 -4.662 -5.386 1.00 0.00 C ATOM 0 H LEU A 13 3.749 -6.556 -1.542 1.00 0.00 H new ATOM 0 HA LEU A 13 3.583 -3.978 -2.815 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.753 -6.499 -3.417 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.241 -5.858 -2.807 1.00 0.00 H new ATOM 0 HG LEU A 13 1.302 -5.513 -5.198 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.084 -3.037 -5.356 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.290 -3.680 -3.899 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.874 -2.878 -3.769 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.064 -4.163 -6.332 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.953 -4.048 -4.795 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.736 -5.630 -5.581 1.00 0.00 H new ATOM 174 N GLY A 14 1.809 -4.389 -0.130 1.00 0.00 N ATOM 175 CA GLY A 14 0.898 -3.693 0.830 1.00 0.00 C ATOM 176 C GLY A 14 1.650 -2.558 1.529 1.00 0.00 C ATOM 177 O GLY A 14 1.093 -1.815 2.312 1.00 0.00 O ATOM 0 H GLY A 14 2.229 -5.248 0.225 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.032 -3.296 0.301 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.523 -4.402 1.568 1.00 0.00 H new ATOM 181 N ALA A 15 2.913 -2.400 1.219 1.00 0.00 N ATOM 182 CA ALA A 15 3.726 -1.293 1.817 1.00 0.00 C ATOM 183 C ALA A 15 3.598 -0.062 0.919 1.00 0.00 C ATOM 184 O ALA A 15 3.541 1.066 1.368 1.00 0.00 O ATOM 185 CB ALA A 15 5.193 -1.722 1.887 1.00 0.00 C ATOM 0 H ALA A 15 3.423 -2.998 0.569 1.00 0.00 H new ATOM 0 HA ALA A 15 3.371 -1.064 2.822 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.787 -0.918 2.322 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.282 -2.615 2.506 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.557 -1.939 0.883 1.00 0.00 H new ATOM 191 N ALA A 16 3.599 -0.305 -0.362 1.00 0.00 N ATOM 192 CA ALA A 16 3.526 0.789 -1.372 1.00 0.00 C ATOM 193 C ALA A 16 2.222 1.576 -1.237 1.00 0.00 C ATOM 194 O ALA A 16 2.225 2.791 -1.235 1.00 0.00 O ATOM 195 CB ALA A 16 3.638 0.133 -2.749 1.00 0.00 C ATOM 0 H ALA A 16 3.649 -1.242 -0.762 1.00 0.00 H new ATOM 0 HA ALA A 16 4.334 1.506 -1.223 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.589 0.900 -3.522 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.587 -0.397 -2.823 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.817 -0.572 -2.884 1.00 0.00 H new ATOM 201 N GLY A 17 1.108 0.906 -1.137 1.00 0.00 N ATOM 202 CA GLY A 17 -0.185 1.635 -1.021 1.00 0.00 C ATOM 203 C GLY A 17 -0.271 2.398 0.303 1.00 0.00 C ATOM 204 O GLY A 17 -0.801 3.486 0.394 1.00 0.00 O ATOM 0 H GLY A 17 1.037 -0.112 -1.131 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.289 2.331 -1.853 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.012 0.928 -1.091 1.00 0.00 H new ATOM 208 N SER A 18 0.218 1.770 1.336 1.00 0.00 N ATOM 209 CA SER A 18 0.164 2.343 2.714 1.00 0.00 C ATOM 210 C SER A 18 1.112 3.530 2.896 1.00 0.00 C ATOM 211 O SER A 18 0.922 4.377 3.746 1.00 0.00 O ATOM 212 CB SER A 18 0.622 1.242 3.668 1.00 0.00 C ATOM 213 OG SER A 18 1.993 0.954 3.427 1.00 0.00 O ATOM 0 H SER A 18 0.667 0.856 1.282 1.00 0.00 H new ATOM 0 HA SER A 18 -0.851 2.692 2.904 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.481 1.558 4.702 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.019 0.345 3.524 1.00 0.00 H new ATOM 0 HG SER A 18 2.223 1.205 2.508 1.00 0.00 H new ATOM 219 N THR A 19 2.139 3.583 2.086 1.00 0.00 N ATOM 220 CA THR A 19 3.143 4.691 2.159 1.00 0.00 C ATOM 221 C THR A 19 2.689 5.844 1.262 1.00 0.00 C ATOM 222 O THR A 19 2.834 7.004 1.593 1.00 0.00 O ATOM 223 CB THR A 19 4.485 4.143 1.670 1.00 0.00 C ATOM 224 OG1 THR A 19 4.817 2.977 2.414 1.00 0.00 O ATOM 225 CG2 THR A 19 5.572 5.201 1.865 1.00 0.00 C ATOM 0 H THR A 19 2.328 2.890 1.361 1.00 0.00 H new ATOM 0 HA THR A 19 3.240 5.060 3.180 1.00 0.00 H new ATOM 0 HB THR A 19 4.412 3.892 0.612 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.601 2.180 1.886 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.528 4.809 1.516 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.316 6.095 1.295 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.648 5.454 2.922 1.00 0.00 H new ATOM 233 N MET A 20 2.155 5.522 0.115 1.00 0.00 N ATOM 234 CA MET A 20 1.693 6.564 -0.848 1.00 0.00 C ATOM 235 C MET A 20 0.355 7.143 -0.387 1.00 0.00 C ATOM 236 O MET A 20 -0.345 7.791 -1.139 1.00 0.00 O ATOM 237 CB MET A 20 1.541 5.898 -2.220 1.00 0.00 C ATOM 238 CG MET A 20 2.903 5.386 -2.704 1.00 0.00 C ATOM 239 SD MET A 20 3.965 6.790 -3.124 1.00 0.00 S ATOM 240 CE MET A 20 5.516 5.869 -3.255 1.00 0.00 C ATOM 0 H MET A 20 2.017 4.562 -0.201 1.00 0.00 H new ATOM 0 HA MET A 20 2.413 7.381 -0.904 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.833 5.071 -2.157 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.135 6.611 -2.937 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.372 4.781 -1.928 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.773 4.743 -3.574 1.00 0.00 H new ATOM 0 HE1 MET A 20 6.325 6.553 -3.512 1.00 0.00 H new ATOM 0 HE2 MET A 20 5.736 5.389 -2.301 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.423 5.109 -4.031 1.00 0.00 H new