USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 108 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 THR OG1 : rot 32:sc= 0.213 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc=-0.00161 USER MOD Single : A 11 MET CE :methyl -161:sc= -0.122 (180deg=-0.674) USER MOD Single : A 14 LYS NZ :NH3+ -178:sc= -0.448 (180deg=-0.48) USER MOD Single : A 16 MET CE :methyl -163:sc= -0.0815 (180deg=-0.494) USER MOD Single : A 17 GLN : amide:sc= -0.0135 X(o=-0.013,f=-0.03) USER MOD ----------------------------------------------------------------- ATOM 85 N THR A 7 -7.665 -0.814 -1.842 1.00 0.00 N ATOM 86 CA THR A 7 -6.683 -0.261 -2.756 1.00 0.00 C ATOM 87 C THR A 7 -5.899 0.896 -2.136 1.00 0.00 C ATOM 88 O THR A 7 -4.686 0.978 -2.297 1.00 0.00 O ATOM 89 CB THR A 7 -7.358 0.211 -4.052 1.00 0.00 C ATOM 90 OG1 THR A 7 -8.187 -0.838 -4.570 1.00 0.00 O ATOM 91 CG2 THR A 7 -6.324 0.610 -5.098 1.00 0.00 C ATOM 0 HA THR A 7 -5.977 -1.060 -2.980 1.00 0.00 H new ATOM 0 HB THR A 7 -7.966 1.086 -3.823 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.553 -1.363 -3.828 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.832 0.940 -6.004 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.709 1.422 -4.711 1.00 0.00 H new ATOM 0 HG23 THR A 7 -5.690 -0.246 -5.328 1.00 0.00 H new ATOM 99 N THR A 8 -6.588 1.790 -1.440 1.00 0.00 N ATOM 100 CA THR A 8 -5.926 2.937 -0.829 1.00 0.00 C ATOM 101 C THR A 8 -4.930 2.505 0.250 1.00 0.00 C ATOM 102 O THR A 8 -3.855 3.093 0.375 1.00 0.00 O ATOM 103 CB THR A 8 -6.939 3.965 -0.261 1.00 0.00 C ATOM 104 OG1 THR A 8 -6.257 5.142 0.188 1.00 0.00 O ATOM 105 CG2 THR A 8 -7.751 3.389 0.886 1.00 0.00 C ATOM 0 H THR A 8 -7.595 1.746 -1.285 1.00 0.00 H new ATOM 0 HA THR A 8 -5.369 3.432 -1.625 1.00 0.00 H new ATOM 0 HB THR A 8 -7.624 4.219 -1.070 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.909 5.782 0.542 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.447 4.143 1.253 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.308 2.520 0.537 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.081 3.091 1.692 1.00 0.00 H new ATOM 113 N LEU A 9 -5.273 1.474 1.017 1.00 0.00 N ATOM 114 CA LEU A 9 -4.377 0.994 2.061 1.00 0.00 C ATOM 115 C LEU A 9 -3.193 0.249 1.451 1.00 0.00 C ATOM 116 O LEU A 9 -2.053 0.417 1.881 1.00 0.00 O ATOM 117 CB LEU A 9 -5.129 0.141 3.107 1.00 0.00 C ATOM 118 CG LEU A 9 -5.862 -1.109 2.602 1.00 0.00 C ATOM 119 CD1 LEU A 9 -4.929 -2.309 2.542 1.00 0.00 C ATOM 120 CD2 LEU A 9 -7.058 -1.411 3.493 1.00 0.00 C ATOM 0 H LEU A 9 -6.152 0.962 0.937 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.981 1.858 2.595 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.411 -0.172 3.865 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.858 0.782 3.603 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.215 -0.909 1.590 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.478 -3.179 2.181 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.103 -2.094 1.864 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.537 -2.515 3.538 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.571 -2.300 3.125 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.717 -1.585 4.513 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.745 -0.565 3.480 1.00 0.00 H new ATOM 132 N THR A 10 -3.461 -0.553 0.430 1.00 0.00 N ATOM 133 CA THR A 10 -2.410 -1.300 -0.245 1.00 0.00 C ATOM 134 C THR A 10 -1.519 -0.354 -1.051 1.00 0.00 C ATOM 135 O THR A 10 -0.373 -0.673 -1.367 1.00 0.00 O ATOM 136 CB THR A 10 -3.004 -2.381 -1.174 1.00 0.00 C ATOM 137 OG1 THR A 10 -3.945 -3.178 -0.446 1.00 0.00 O ATOM 138 CG2 THR A 10 -1.917 -3.283 -1.743 1.00 0.00 C ATOM 0 H THR A 10 -4.396 -0.703 0.052 1.00 0.00 H new ATOM 0 HA THR A 10 -1.809 -1.795 0.518 1.00 0.00 H new ATOM 0 HB THR A 10 -3.501 -1.876 -2.003 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.322 -3.862 -1.038 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.369 -4.033 -2.392 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.211 -2.684 -2.318 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.392 -3.779 -0.927 1.00 0.00 H new ATOM 146 N MET A 11 -2.053 0.820 -1.370 1.00 0.00 N ATOM 147 CA MET A 11 -1.321 1.814 -2.133 1.00 0.00 C ATOM 148 C MET A 11 -0.220 2.422 -1.292 1.00 0.00 C ATOM 149 O MET A 11 0.931 2.493 -1.721 1.00 0.00 O ATOM 150 CB MET A 11 -2.273 2.907 -2.629 1.00 0.00 C ATOM 151 CG MET A 11 -1.591 3.997 -3.441 1.00 0.00 C ATOM 152 SD MET A 11 -2.745 5.263 -4.006 1.00 0.00 S ATOM 153 CE MET A 11 -3.827 4.299 -5.062 1.00 0.00 C ATOM 0 H MET A 11 -2.997 1.104 -1.108 1.00 0.00 H new ATOM 0 HA MET A 11 -0.868 1.324 -2.995 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.052 2.448 -3.238 1.00 0.00 H new ATOM 0 HB3 MET A 11 -2.766 3.362 -1.770 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.813 4.463 -2.836 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.098 3.548 -4.304 1.00 0.00 H new ATOM 0 HE1 MET A 11 -4.366 4.965 -5.735 1.00 0.00 H new ATOM 0 HE2 MET A 11 -3.233 3.595 -5.646 1.00 0.00 H new ATOM 0 HE3 MET A 11 -4.540 3.749 -4.447 1.00 0.00 H new ATOM 163 N PHE A 12 -0.570 2.842 -0.086 1.00 0.00 N ATOM 164 CA PHE A 12 0.409 3.431 0.800 1.00 0.00 C ATOM 165 C PHE A 12 1.372 2.359 1.278 1.00 0.00 C ATOM 166 O PHE A 12 2.558 2.612 1.474 1.00 0.00 O ATOM 167 CB PHE A 12 -0.262 4.182 1.975 1.00 0.00 C ATOM 168 CG PHE A 12 -0.916 3.346 3.063 1.00 0.00 C ATOM 169 CD1 PHE A 12 -0.201 2.391 3.777 1.00 0.00 C ATOM 170 CD2 PHE A 12 -2.247 3.553 3.396 1.00 0.00 C ATOM 171 CE1 PHE A 12 -0.797 1.657 4.782 1.00 0.00 C ATOM 172 CE2 PHE A 12 -2.846 2.824 4.409 1.00 0.00 C ATOM 173 CZ PHE A 12 -2.120 1.874 5.100 1.00 0.00 C ATOM 0 H PHE A 12 -1.515 2.785 0.294 1.00 0.00 H new ATOM 0 HA PHE A 12 0.978 4.181 0.250 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.492 4.814 2.444 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.020 4.846 1.560 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.839 2.221 3.541 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.823 4.292 2.858 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.227 0.913 5.319 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.882 2.998 4.659 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.588 1.302 5.888 1.00 0.00 H new ATOM 183 N LEU A 13 0.847 1.156 1.464 1.00 0.00 N ATOM 184 CA LEU A 13 1.648 0.045 1.927 1.00 0.00 C ATOM 185 C LEU A 13 2.667 -0.340 0.875 1.00 0.00 C ATOM 186 O LEU A 13 3.805 -0.682 1.191 1.00 0.00 O ATOM 187 CB LEU A 13 0.762 -1.156 2.271 1.00 0.00 C ATOM 188 CG LEU A 13 1.497 -2.353 2.876 1.00 0.00 C ATOM 189 CD1 LEU A 13 2.081 -1.990 4.233 1.00 0.00 C ATOM 190 CD2 LEU A 13 0.562 -3.548 2.996 1.00 0.00 C ATOM 0 H LEU A 13 -0.134 0.930 1.299 1.00 0.00 H new ATOM 0 HA LEU A 13 2.174 0.354 2.831 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.008 -0.831 2.971 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.252 -1.483 1.365 1.00 0.00 H new ATOM 0 HG LEU A 13 2.317 -2.626 2.212 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.600 -2.854 4.648 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.784 -1.165 4.118 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.278 -1.691 4.907 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.102 -4.390 3.428 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.280 -3.288 3.638 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.193 -3.822 2.008 1.00 0.00 H new ATOM 202 N LYS A 14 2.256 -0.284 -0.381 1.00 0.00 N ATOM 203 CA LYS A 14 3.139 -0.636 -1.468 1.00 0.00 C ATOM 204 C LYS A 14 4.315 0.321 -1.538 1.00 0.00 C ATOM 205 O LYS A 14 5.452 -0.107 -1.744 1.00 0.00 O ATOM 206 CB LYS A 14 2.385 -0.663 -2.800 1.00 0.00 C ATOM 207 CG LYS A 14 2.954 -1.661 -3.802 1.00 0.00 C ATOM 208 CD LYS A 14 2.575 -3.103 -3.460 1.00 0.00 C ATOM 209 CE LYS A 14 3.184 -3.572 -2.143 1.00 0.00 C ATOM 210 NZ LYS A 14 4.674 -3.533 -2.170 1.00 0.00 N ATOM 0 H LYS A 14 1.319 0.001 -0.667 1.00 0.00 H new ATOM 0 HA LYS A 14 3.524 -1.638 -1.277 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.339 -0.906 -2.611 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.406 0.334 -3.240 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.590 -1.419 -4.800 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.040 -1.569 -3.827 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.490 -3.186 -3.404 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.904 -3.762 -4.263 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.820 -2.943 -1.331 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.852 -4.589 -1.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.047 -3.892 -1.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.023 -4.127 -2.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.993 -2.553 -2.312 1.00 0.00 H new ATOM 224 N GLU A 15 4.039 1.605 -1.363 1.00 0.00 N ATOM 225 CA GLU A 15 5.081 2.617 -1.408 1.00 0.00 C ATOM 226 C GLU A 15 5.942 2.600 -0.147 1.00 0.00 C ATOM 227 O GLU A 15 7.167 2.632 -0.231 1.00 0.00 O ATOM 228 CB GLU A 15 4.483 4.009 -1.590 1.00 0.00 C ATOM 229 CG GLU A 15 5.548 5.086 -1.657 1.00 0.00 C ATOM 230 CD GLU A 15 5.036 6.460 -1.292 1.00 0.00 C ATOM 231 OE1 GLU A 15 4.183 6.556 -0.394 1.00 0.00 O ATOM 232 OE2 GLU A 15 5.571 7.449 -1.833 1.00 0.00 O ATOM 0 H GLU A 15 3.102 1.969 -1.189 1.00 0.00 H new ATOM 0 HA GLU A 15 5.713 2.379 -2.264 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.889 4.031 -2.504 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.805 4.222 -0.764 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.365 4.821 -0.986 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.961 5.116 -2.665 1.00 0.00 H new ATOM 239 N MET A 16 5.301 2.565 1.018 1.00 0.00 N ATOM 240 CA MET A 16 6.026 2.566 2.290 1.00 0.00 C ATOM 241 C MET A 16 6.994 1.398 2.377 1.00 0.00 C ATOM 242 O MET A 16 8.141 1.563 2.789 1.00 0.00 O ATOM 243 CB MET A 16 5.058 2.547 3.474 1.00 0.00 C ATOM 244 CG MET A 16 4.423 3.899 3.757 1.00 0.00 C ATOM 245 SD MET A 16 5.640 5.164 4.184 1.00 0.00 S ATOM 246 CE MET A 16 6.303 4.503 5.711 1.00 0.00 C ATOM 0 H MET A 16 4.286 2.536 1.110 1.00 0.00 H new ATOM 0 HA MET A 16 6.605 3.488 2.334 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.271 1.818 3.279 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.590 2.211 4.364 1.00 0.00 H new ATOM 0 HG2 MET A 16 3.861 4.222 2.881 1.00 0.00 H new ATOM 0 HG3 MET A 16 3.709 3.797 4.574 1.00 0.00 H new ATOM 0 HE1 MET A 16 6.831 5.290 6.249 1.00 0.00 H new ATOM 0 HE2 MET A 16 5.488 4.126 6.328 1.00 0.00 H new ATOM 0 HE3 MET A 16 6.994 3.690 5.486 1.00 0.00 H new ATOM 256 N GLN A 17 6.536 0.225 1.967 1.00 0.00 N ATOM 257 CA GLN A 17 7.374 -0.964 1.979 1.00 0.00 C ATOM 258 C GLN A 17 8.513 -0.812 0.974 1.00 0.00 C ATOM 259 O GLN A 17 9.619 -1.300 1.194 1.00 0.00 O ATOM 260 CB GLN A 17 6.536 -2.206 1.670 1.00 0.00 C ATOM 261 CG GLN A 17 5.604 -2.596 2.808 1.00 0.00 C ATOM 262 CD GLN A 17 6.333 -3.294 3.940 1.00 0.00 C ATOM 263 OE1 GLN A 17 6.937 -4.343 3.744 1.00 0.00 O ATOM 264 NE2 GLN A 17 6.281 -2.714 5.129 1.00 0.00 N ATOM 0 H GLN A 17 5.589 0.071 1.622 1.00 0.00 H new ATOM 0 HA GLN A 17 7.806 -1.084 2.972 1.00 0.00 H new ATOM 0 HB2 GLN A 17 5.946 -2.025 0.771 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.202 -3.041 1.451 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.112 -1.703 3.193 1.00 0.00 H new ATOM 0 HG3 GLN A 17 4.822 -3.251 2.425 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.767 -1.841 5.249 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.755 -3.140 5.925 1.00 0.00 H new ATOM 273 N LEU A 18 8.233 -0.108 -0.120 1.00 0.00 N ATOM 274 CA LEU A 18 9.228 0.136 -1.157 1.00 0.00 C ATOM 275 C LEU A 18 10.313 1.086 -0.651 1.00 0.00 C ATOM 276 O LEU A 18 11.477 0.945 -1.001 1.00 0.00 O ATOM 277 CB LEU A 18 8.561 0.714 -2.409 1.00 0.00 C ATOM 278 CG LEU A 18 9.486 0.915 -3.612 1.00 0.00 C ATOM 279 CD1 LEU A 18 10.047 -0.417 -4.084 1.00 0.00 C ATOM 280 CD2 LEU A 18 8.740 1.611 -4.740 1.00 0.00 C ATOM 0 H LEU A 18 7.320 0.305 -0.310 1.00 0.00 H new ATOM 0 HA LEU A 18 9.695 -0.815 -1.414 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.747 0.052 -2.705 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.114 1.674 -2.151 1.00 0.00 H new ATOM 0 HG LEU A 18 10.320 1.547 -3.306 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.702 -0.253 -4.940 1.00 0.00 H new ATOM 0 HD12 LEU A 18 10.614 -0.880 -3.276 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.228 -1.074 -4.375 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.410 1.748 -5.589 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.889 1.002 -5.044 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.386 2.583 -4.397 1.00 0.00 H new