USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 88 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 7 SER OG : rot -26:sc= 0.226 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 91 N SER A 7 29.167 16.534 23.209 1.00 0.00 N ATOM 92 CA SER A 7 28.455 15.665 24.168 1.00 0.00 C ATOM 93 C SER A 7 28.501 16.112 25.650 1.00 0.00 C ATOM 94 O SER A 7 28.706 15.298 26.555 1.00 0.00 O ATOM 95 CB SER A 7 29.026 14.248 24.002 1.00 0.00 C ATOM 96 OG SER A 7 30.441 14.263 24.145 1.00 0.00 O ATOM 0 HA SER A 7 27.393 15.719 23.928 1.00 0.00 H new ATOM 0 HB2 SER A 7 28.586 13.583 24.745 1.00 0.00 H new ATOM 0 HB3 SER A 7 28.757 13.853 23.022 1.00 0.00 H new ATOM 0 HG SER A 7 30.785 15.148 23.902 1.00 0.00 H new ATOM 102 N ILE A 8 28.388 17.415 25.919 1.00 0.00 N ATOM 103 CA ILE A 8 28.676 18.017 27.232 1.00 0.00 C ATOM 104 C ILE A 8 27.422 17.992 28.152 1.00 0.00 C ATOM 105 O ILE A 8 26.343 18.429 27.718 1.00 0.00 O ATOM 106 CB ILE A 8 29.265 19.442 27.041 1.00 0.00 C ATOM 107 CG1 ILE A 8 30.549 19.364 26.173 1.00 0.00 C ATOM 108 CG2 ILE A 8 29.588 20.093 28.398 1.00 0.00 C ATOM 109 CD1 ILE A 8 31.255 20.699 25.923 1.00 0.00 C ATOM 0 H ILE A 8 28.089 18.097 25.222 1.00 0.00 H new ATOM 0 HA ILE A 8 29.431 17.420 27.745 1.00 0.00 H new ATOM 0 HB ILE A 8 28.520 20.058 26.537 1.00 0.00 H new ATOM 0 HG12 ILE A 8 31.252 18.685 26.655 1.00 0.00 H new ATOM 0 HG13 ILE A 8 30.290 18.923 25.210 1.00 0.00 H new ATOM 0 HG21 ILE A 8 29.999 21.089 28.235 1.00 0.00 H new ATOM 0 HG22 ILE A 8 28.677 20.169 28.991 1.00 0.00 H new ATOM 0 HG23 ILE A 8 30.318 19.482 28.930 1.00 0.00 H new ATOM 0 HD11 ILE A 8 32.139 20.533 25.307 1.00 0.00 H new ATOM 0 HD12 ILE A 8 30.576 21.379 25.408 1.00 0.00 H new ATOM 0 HD13 ILE A 8 31.553 21.137 26.876 1.00 0.00 H new ATOM 121 N PRO A 9 27.542 17.513 29.414 1.00 0.00 N ATOM 122 CA PRO A 9 26.446 17.472 30.393 1.00 0.00 C ATOM 123 C PRO A 9 26.118 18.853 31.011 1.00 0.00 C ATOM 124 O PRO A 9 26.896 19.801 30.855 1.00 0.00 O ATOM 125 CB PRO A 9 26.931 16.487 31.466 1.00 0.00 C ATOM 126 CG PRO A 9 28.443 16.664 31.460 1.00 0.00 C ATOM 127 CD PRO A 9 28.740 16.897 29.983 1.00 0.00 C ATOM 0 HA PRO A 9 25.513 17.166 29.919 1.00 0.00 H new ATOM 0 HB2 PRO A 9 26.505 16.717 32.443 1.00 0.00 H new ATOM 0 HB3 PRO A 9 26.647 15.462 31.227 1.00 0.00 H new ATOM 0 HG2 PRO A 9 28.756 17.508 32.075 1.00 0.00 H new ATOM 0 HG3 PRO A 9 28.957 15.782 31.843 1.00 0.00 H new ATOM 0 HD2 PRO A 9 29.607 17.546 29.859 1.00 0.00 H new ATOM 0 HD3 PRO A 9 28.970 15.958 29.480 1.00 0.00 H new ATOM 135 N PRO A 10 24.995 18.986 31.753 1.00 0.00 N ATOM 136 CA PRO A 10 24.611 20.208 32.473 1.00 0.00 C ATOM 137 C PRO A 10 25.578 20.557 33.626 1.00 0.00 C ATOM 138 O PRO A 10 25.339 20.264 34.803 1.00 0.00 O ATOM 139 CB PRO A 10 23.162 19.991 32.933 1.00 0.00 C ATOM 140 CG PRO A 10 23.049 18.474 33.046 1.00 0.00 C ATOM 141 CD PRO A 10 23.949 17.980 31.915 1.00 0.00 C ATOM 0 HA PRO A 10 24.677 21.081 31.823 1.00 0.00 H new ATOM 0 HB2 PRO A 10 22.966 20.480 33.887 1.00 0.00 H new ATOM 0 HB3 PRO A 10 22.448 20.395 32.215 1.00 0.00 H new ATOM 0 HG2 PRO A 10 23.387 18.115 34.018 1.00 0.00 H new ATOM 0 HG3 PRO A 10 22.021 18.135 32.921 1.00 0.00 H new ATOM 0 HD2 PRO A 10 24.379 17.008 32.157 1.00 0.00 H new ATOM 0 HD3 PRO A 10 23.382 17.857 30.992 1.00 0.00 H new ATOM 149 N GLU A 11 26.711 21.178 33.285 1.00 0.00 N ATOM 150 CA GLU A 11 27.719 21.641 34.252 1.00 0.00 C ATOM 151 C GLU A 11 28.497 22.888 33.789 1.00 0.00 C ATOM 152 O GLU A 11 28.587 23.863 34.541 1.00 0.00 O ATOM 153 CB GLU A 11 28.679 20.469 34.553 1.00 0.00 C ATOM 154 CG GLU A 11 29.367 20.600 35.915 1.00 0.00 C ATOM 155 CD GLU A 11 28.351 20.473 37.054 1.00 0.00 C ATOM 156 OE1 GLU A 11 28.024 19.346 37.493 1.00 0.00 O ATOM 157 OE2 GLU A 11 27.834 21.508 37.536 1.00 0.00 O ATOM 0 H GLU A 11 26.960 21.378 32.316 1.00 0.00 H new ATOM 0 HA GLU A 11 27.196 21.954 35.156 1.00 0.00 H new ATOM 0 HB2 GLU A 11 28.123 19.532 34.521 1.00 0.00 H new ATOM 0 HB3 GLU A 11 29.437 20.417 33.772 1.00 0.00 H new ATOM 0 HG2 GLU A 11 30.132 19.830 36.016 1.00 0.00 H new ATOM 0 HG3 GLU A 11 29.874 21.563 35.980 1.00 0.00 H new ATOM 164 N PHE A 12 28.978 22.883 32.538 1.00 0.00 N ATOM 165 CA PHE A 12 29.678 24.009 31.899 1.00 0.00 C ATOM 166 C PHE A 12 28.722 25.097 31.368 1.00 0.00 C ATOM 167 O PHE A 12 29.150 26.220 31.096 1.00 0.00 O ATOM 168 CB PHE A 12 30.526 23.473 30.735 1.00 0.00 C ATOM 169 CG PHE A 12 31.641 22.514 31.118 1.00 0.00 C ATOM 170 CD1 PHE A 12 31.385 21.135 31.254 1.00 0.00 C ATOM 171 CD2 PHE A 12 32.955 22.993 31.288 1.00 0.00 C ATOM 172 CE1 PHE A 12 32.433 20.243 31.548 1.00 0.00 C ATOM 173 CE2 PHE A 12 34.003 22.103 31.584 1.00 0.00 C ATOM 174 CZ PHE A 12 33.745 20.726 31.701 1.00 0.00 C ATOM 0 H PHE A 12 28.889 22.073 31.924 1.00 0.00 H new ATOM 0 HA PHE A 12 30.300 24.476 32.663 1.00 0.00 H new ATOM 0 HB2 PHE A 12 29.865 22.969 30.030 1.00 0.00 H new ATOM 0 HB3 PHE A 12 30.966 24.321 30.210 1.00 0.00 H new ATOM 0 HD1 PHE A 12 30.379 20.761 31.132 1.00 0.00 H new ATOM 0 HD2 PHE A 12 33.159 24.049 31.191 1.00 0.00 H new ATOM 0 HE1 PHE A 12 32.230 19.188 31.656 1.00 0.00 H new ATOM 0 HE2 PHE A 12 35.007 22.478 31.721 1.00 0.00 H new ATOM 0 HZ PHE A 12 34.553 20.040 31.908 1.00 0.00 H new ATOM 184 N LEU A 13 27.440 24.760 31.202 1.00 0.00 N ATOM 185 CA LEU A 13 26.355 25.672 30.829 1.00 0.00 C ATOM 186 C LEU A 13 25.814 26.428 32.060 1.00 0.00 C ATOM 187 O LEU A 13 26.271 26.226 33.190 1.00 0.00 O ATOM 188 CB LEU A 13 25.246 24.847 30.132 1.00 0.00 C ATOM 189 CG LEU A 13 25.670 24.161 28.819 1.00 0.00 C ATOM 190 CD1 LEU A 13 24.546 23.251 28.318 1.00 0.00 C ATOM 191 CD2 LEU A 13 25.990 25.171 27.712 1.00 0.00 C ATOM 0 H LEU A 13 27.116 23.801 31.330 1.00 0.00 H new ATOM 0 HA LEU A 13 26.728 26.431 30.142 1.00 0.00 H new ATOM 0 HB2 LEU A 13 24.893 24.084 30.825 1.00 0.00 H new ATOM 0 HB3 LEU A 13 24.402 25.504 29.924 1.00 0.00 H new ATOM 0 HG LEU A 13 26.570 23.588 29.041 1.00 0.00 H new ATOM 0 HD11 LEU A 13 24.854 22.770 27.390 1.00 0.00 H new ATOM 0 HD12 LEU A 13 24.333 22.489 29.068 1.00 0.00 H new ATOM 0 HD13 LEU A 13 23.650 23.845 28.139 1.00 0.00 H new ATOM 0 HD21 LEU A 13 26.284 24.638 26.807 1.00 0.00 H new ATOM 0 HD22 LEU A 13 25.108 25.777 27.506 1.00 0.00 H new ATOM 0 HD23 LEU A 13 26.807 25.817 28.034 1.00 0.00 H new ATOM 203 N PHE A 14 24.809 27.280 31.856 1.00 0.00 N ATOM 204 CA PHE A 14 24.225 28.153 32.889 1.00 0.00 C ATOM 205 C PHE A 14 22.681 28.092 32.931 1.00 0.00 C ATOM 206 O PHE A 14 22.015 29.020 33.390 1.00 0.00 O ATOM 207 CB PHE A 14 24.781 29.578 32.697 1.00 0.00 C ATOM 208 CG PHE A 14 25.243 30.231 33.986 1.00 0.00 C ATOM 209 CD1 PHE A 14 26.510 29.913 34.513 1.00 0.00 C ATOM 210 CD2 PHE A 14 24.418 31.147 34.665 1.00 0.00 C ATOM 211 CE1 PHE A 14 26.951 30.510 35.709 1.00 0.00 C ATOM 212 CE2 PHE A 14 24.857 31.742 35.862 1.00 0.00 C ATOM 213 CZ PHE A 14 26.124 31.426 36.383 1.00 0.00 C ATOM 0 H PHE A 14 24.363 27.389 30.945 1.00 0.00 H new ATOM 0 HA PHE A 14 24.523 27.793 33.874 1.00 0.00 H new ATOM 0 HB2 PHE A 14 25.617 29.541 31.999 1.00 0.00 H new ATOM 0 HB3 PHE A 14 24.011 30.200 32.240 1.00 0.00 H new ATOM 0 HD1 PHE A 14 27.146 29.208 33.997 1.00 0.00 H new ATOM 0 HD2 PHE A 14 23.445 31.394 34.266 1.00 0.00 H new ATOM 0 HE1 PHE A 14 27.924 30.265 36.109 1.00 0.00 H new ATOM 0 HE2 PHE A 14 24.220 32.442 36.381 1.00 0.00 H new ATOM 0 HZ PHE A 14 26.462 31.886 37.300 1.00 0.00 H new ATOM 223 N GLY A 15 22.088 27.010 32.414 1.00 0.00 N ATOM 224 CA GLY A 15 20.635 26.876 32.276 1.00 0.00 C ATOM 225 C GLY A 15 20.042 27.886 31.290 1.00 0.00 C ATOM 226 O GLY A 15 19.006 28.500 31.573 1.00 0.00 O ATOM 0 H GLY A 15 22.607 26.198 32.078 1.00 0.00 H new ATOM 0 HA2 GLY A 15 20.397 25.866 31.943 1.00 0.00 H new ATOM 0 HA3 GLY A 15 20.167 27.008 33.252 1.00 0.00 H new ATOM 230 N LYS A 16 20.729 28.109 30.159 1.00 0.00 N ATOM 231 CA LYS A 16 20.286 28.976 29.051 1.00 0.00 C ATOM 232 C LYS A 16 18.909 28.532 28.518 1.00 0.00 C ATOM 233 O LYS A 16 18.557 27.355 28.649 1.00 0.00 O ATOM 234 CB LYS A 16 21.326 28.963 27.905 1.00 0.00 C ATOM 235 CG LYS A 16 22.318 30.140 27.912 1.00 0.00 C ATOM 236 CD LYS A 16 23.394 30.083 29.008 1.00 0.00 C ATOM 237 CE LYS A 16 24.477 31.147 28.755 1.00 0.00 C ATOM 238 NZ LYS A 16 25.465 30.709 27.737 1.00 0.00 N ATOM 0 H LYS A 16 21.637 27.678 29.983 1.00 0.00 H new ATOM 0 HA LYS A 16 20.195 29.992 29.436 1.00 0.00 H new ATOM 0 HB2 LYS A 16 21.890 28.032 27.957 1.00 0.00 H new ATOM 0 HB3 LYS A 16 20.795 28.961 26.953 1.00 0.00 H new ATOM 0 HG2 LYS A 16 22.813 30.183 26.942 1.00 0.00 H new ATOM 0 HG3 LYS A 16 21.756 31.067 28.025 1.00 0.00 H new ATOM 0 HD2 LYS A 16 22.937 30.246 29.984 1.00 0.00 H new ATOM 0 HD3 LYS A 16 23.847 29.092 29.030 1.00 0.00 H new ATOM 0 HE2 LYS A 16 24.005 32.073 28.426 1.00 0.00 H new ATOM 0 HE3 LYS A 16 24.993 31.367 29.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 26.175 31.456 27.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 25.935 29.840 28.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 24.977 30.524 26.837 1.00 0.00 H new ATOM 252 N PRO A 17 18.131 29.427 27.884 1.00 0.00 N ATOM 253 CA PRO A 17 16.894 29.039 27.211 1.00 0.00 C ATOM 254 C PRO A 17 17.158 28.074 26.041 1.00 0.00 C ATOM 255 O PRO A 17 18.251 28.029 25.469 1.00 0.00 O ATOM 256 CB PRO A 17 16.253 30.356 26.756 1.00 0.00 C ATOM 257 CG PRO A 17 17.440 31.305 26.608 1.00 0.00 C ATOM 258 CD PRO A 17 18.393 30.849 27.708 1.00 0.00 C ATOM 0 HA PRO A 17 16.227 28.486 27.873 1.00 0.00 H new ATOM 0 HB2 PRO A 17 15.717 30.236 25.815 1.00 0.00 H new ATOM 0 HB3 PRO A 17 15.534 30.725 27.488 1.00 0.00 H new ATOM 0 HG2 PRO A 17 17.897 31.227 25.622 1.00 0.00 H new ATOM 0 HG3 PRO A 17 17.142 32.345 26.739 1.00 0.00 H new ATOM 0 HD2 PRO A 17 19.431 31.025 27.426 1.00 0.00 H new ATOM 0 HD3 PRO A 17 18.217 31.398 28.633 1.00 0.00 H new