USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=5 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 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl 161:sc= -0.0999 (180deg=-0.54) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN :FLIP amide:sc= -0.853 F(o=-2.8!,f=-0.85) USER MOD ----------------------------------------------------------------- ATOM 85 N THR A 7 -7.755 -1.633 -1.035 1.00 0.00 N ATOM 86 CA THR A 7 -6.829 -1.202 -2.060 1.00 0.00 C ATOM 87 C THR A 7 -6.114 0.080 -1.641 1.00 0.00 C ATOM 88 O THR A 7 -4.968 0.305 -2.013 1.00 0.00 O ATOM 89 CB THR A 7 -7.558 -1.003 -3.406 1.00 0.00 C ATOM 90 OG1 THR A 7 -6.615 -0.780 -4.461 1.00 0.00 O ATOM 91 CG2 THR A 7 -8.541 0.159 -3.346 1.00 0.00 C ATOM 0 HA THR A 7 -6.080 -1.983 -2.189 1.00 0.00 H new ATOM 0 HB THR A 7 -8.119 -1.916 -3.608 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.094 -0.657 -5.307 1.00 0.00 H new ATOM 0 HG21 THR A 7 -9.035 0.268 -4.312 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.288 -0.036 -2.576 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.005 1.077 -3.107 1.00 0.00 H new ATOM 99 N THR A 8 -6.797 0.907 -0.854 1.00 0.00 N ATOM 100 CA THR A 8 -6.221 2.155 -0.377 1.00 0.00 C ATOM 101 C THR A 8 -5.121 1.886 0.651 1.00 0.00 C ATOM 102 O THR A 8 -4.058 2.507 0.620 1.00 0.00 O ATOM 103 CB THR A 8 -7.306 3.087 0.220 1.00 0.00 C ATOM 104 OG1 THR A 8 -6.701 4.248 0.796 1.00 0.00 O ATOM 105 CG2 THR A 8 -8.145 2.371 1.270 1.00 0.00 C ATOM 0 H THR A 8 -7.750 0.733 -0.535 1.00 0.00 H new ATOM 0 HA THR A 8 -5.778 2.663 -1.234 1.00 0.00 H new ATOM 0 HB THR A 8 -7.965 3.386 -0.595 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.397 4.829 1.168 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.895 3.056 1.666 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.641 1.513 0.816 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.501 2.031 2.081 1.00 0.00 H new ATOM 113 N LEU A 9 -5.370 0.937 1.547 1.00 0.00 N ATOM 114 CA LEU A 9 -4.394 0.582 2.566 1.00 0.00 C ATOM 115 C LEU A 9 -3.213 -0.141 1.926 1.00 0.00 C ATOM 116 O LEU A 9 -2.062 0.055 2.305 1.00 0.00 O ATOM 117 CB LEU A 9 -5.056 -0.248 3.687 1.00 0.00 C ATOM 118 CG LEU A 9 -5.629 -1.613 3.294 1.00 0.00 C ATOM 119 CD1 LEU A 9 -4.579 -2.709 3.400 1.00 0.00 C ATOM 120 CD2 LEU A 9 -6.836 -1.947 4.158 1.00 0.00 C ATOM 0 H LEU A 9 -6.238 0.402 1.587 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.009 1.489 3.032 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.318 -0.404 4.474 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.861 0.346 4.118 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.945 -1.556 2.252 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.020 -3.664 3.114 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.746 -2.480 2.735 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.218 -2.769 4.427 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.233 -2.920 3.868 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.537 -1.975 5.206 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.604 -1.186 4.020 1.00 0.00 H new ATOM 132 N THR A 10 -3.506 -0.958 0.928 1.00 0.00 N ATOM 133 CA THR A 10 -2.477 -1.689 0.212 1.00 0.00 C ATOM 134 C THR A 10 -1.693 -0.741 -0.701 1.00 0.00 C ATOM 135 O THR A 10 -0.598 -1.062 -1.166 1.00 0.00 O ATOM 136 CB THR A 10 -3.098 -2.829 -0.623 1.00 0.00 C ATOM 137 OG1 THR A 10 -3.993 -3.593 0.191 1.00 0.00 O ATOM 138 CG2 THR A 10 -2.029 -3.754 -1.183 1.00 0.00 C ATOM 0 H THR A 10 -4.454 -1.131 0.595 1.00 0.00 H new ATOM 0 HA THR A 10 -1.796 -2.125 0.943 1.00 0.00 H new ATOM 0 HB THR A 10 -3.637 -2.376 -1.455 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.386 -4.314 -0.343 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.501 -4.545 -1.765 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.355 -3.185 -1.823 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.464 -4.196 -0.362 1.00 0.00 H new ATOM 146 N MET A 11 -2.268 0.433 -0.950 1.00 0.00 N ATOM 147 CA MET A 11 -1.649 1.432 -1.806 1.00 0.00 C ATOM 148 C MET A 11 -0.508 2.129 -1.087 1.00 0.00 C ATOM 149 O MET A 11 0.577 2.294 -1.646 1.00 0.00 O ATOM 150 CB MET A 11 -2.687 2.459 -2.262 1.00 0.00 C ATOM 151 CG MET A 11 -2.150 3.474 -3.260 1.00 0.00 C ATOM 152 SD MET A 11 -1.567 2.707 -4.785 1.00 0.00 S ATOM 153 CE MET A 11 -3.081 1.969 -5.399 1.00 0.00 C ATOM 0 H MET A 11 -3.170 0.714 -0.565 1.00 0.00 H new ATOM 0 HA MET A 11 -1.245 0.924 -2.682 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.531 1.934 -2.710 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.068 2.989 -1.389 1.00 0.00 H new ATOM 0 HG2 MET A 11 -2.933 4.195 -3.496 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.332 4.031 -2.802 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.977 1.757 -6.463 1.00 0.00 H new ATOM 0 HE2 MET A 11 -3.277 1.041 -4.862 1.00 0.00 H new ATOM 0 HE3 MET A 11 -3.911 2.659 -5.246 1.00 0.00 H new ATOM 163 N PHE A 12 -0.747 2.527 0.158 1.00 0.00 N ATOM 164 CA PHE A 12 0.281 3.201 0.934 1.00 0.00 C ATOM 165 C PHE A 12 1.431 2.245 1.200 1.00 0.00 C ATOM 166 O PHE A 12 2.583 2.652 1.352 1.00 0.00 O ATOM 167 CB PHE A 12 -0.289 3.797 2.247 1.00 0.00 C ATOM 168 CG PHE A 12 -0.687 2.820 3.341 1.00 0.00 C ATOM 169 CD1 PHE A 12 0.207 1.879 3.836 1.00 0.00 C ATOM 170 CD2 PHE A 12 -1.955 2.877 3.899 1.00 0.00 C ATOM 171 CE1 PHE A 12 -0.151 1.012 4.845 1.00 0.00 C ATOM 172 CE2 PHE A 12 -2.319 2.015 4.919 1.00 0.00 C ATOM 173 CZ PHE A 12 -1.418 1.079 5.390 1.00 0.00 C ATOM 0 H PHE A 12 -1.634 2.396 0.645 1.00 0.00 H new ATOM 0 HA PHE A 12 0.659 4.043 0.354 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.455 4.479 2.658 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.165 4.395 1.994 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.203 1.826 3.421 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.667 3.602 3.534 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.557 0.282 5.209 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.309 2.074 5.347 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.704 0.402 6.182 1.00 0.00 H new ATOM 183 N LEU A 13 1.092 0.963 1.259 1.00 0.00 N ATOM 184 CA LEU A 13 2.062 -0.079 1.515 1.00 0.00 C ATOM 185 C LEU A 13 3.110 -0.115 0.415 1.00 0.00 C ATOM 186 O LEU A 13 4.286 -0.320 0.682 1.00 0.00 O ATOM 187 CB LEU A 13 1.361 -1.435 1.631 1.00 0.00 C ATOM 188 CG LEU A 13 2.254 -2.604 2.050 1.00 0.00 C ATOM 189 CD1 LEU A 13 2.784 -2.398 3.461 1.00 0.00 C ATOM 190 CD2 LEU A 13 1.491 -3.916 1.950 1.00 0.00 C ATOM 0 H LEU A 13 0.139 0.624 1.130 1.00 0.00 H new ATOM 0 HA LEU A 13 2.564 0.137 2.458 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.549 -1.344 2.352 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.908 -1.674 0.669 1.00 0.00 H new ATOM 0 HG LEU A 13 3.106 -2.647 1.371 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.417 -3.241 3.739 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.368 -1.478 3.500 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.948 -2.327 4.157 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.140 -4.738 2.251 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.621 -3.882 2.605 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.165 -4.070 0.921 1.00 0.00 H new ATOM 202 N LYS A 14 2.679 0.096 -0.822 1.00 0.00 N ATOM 203 CA LYS A 14 3.596 0.089 -1.955 1.00 0.00 C ATOM 204 C LYS A 14 4.647 1.178 -1.801 1.00 0.00 C ATOM 205 O LYS A 14 5.836 0.928 -1.966 1.00 0.00 O ATOM 206 CB LYS A 14 2.831 0.276 -3.269 1.00 0.00 C ATOM 207 CG LYS A 14 1.653 -0.671 -3.423 1.00 0.00 C ATOM 208 CD LYS A 14 2.084 -2.125 -3.320 1.00 0.00 C ATOM 209 CE LYS A 14 0.886 -3.045 -3.169 1.00 0.00 C ATOM 210 NZ LYS A 14 1.289 -4.470 -3.015 1.00 0.00 N ATOM 0 H LYS A 14 1.705 0.273 -1.066 1.00 0.00 H new ATOM 0 HA LYS A 14 4.098 -0.878 -1.979 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.472 1.303 -3.328 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.517 0.130 -4.104 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.910 -0.456 -2.655 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.173 -0.501 -4.387 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.649 -2.403 -4.210 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.751 -2.249 -2.467 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.301 -2.738 -2.302 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.240 -2.944 -4.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.440 -5.062 -2.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.825 -4.772 -3.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.884 -4.573 -2.168 1.00 0.00 H new ATOM 224 N GLU A 15 4.193 2.378 -1.473 1.00 0.00 N ATOM 225 CA GLU A 15 5.079 3.522 -1.285 1.00 0.00 C ATOM 226 C GLU A 15 6.070 3.258 -0.152 1.00 0.00 C ATOM 227 O GLU A 15 7.277 3.452 -0.308 1.00 0.00 O ATOM 228 CB GLU A 15 4.236 4.775 -0.996 1.00 0.00 C ATOM 229 CG GLU A 15 5.001 6.096 -1.040 1.00 0.00 C ATOM 230 CD GLU A 15 5.864 6.339 0.186 1.00 0.00 C ATOM 231 OE1 GLU A 15 5.343 6.252 1.321 1.00 0.00 O ATOM 232 OE2 GLU A 15 7.071 6.625 0.026 1.00 0.00 O ATOM 0 H GLU A 15 3.205 2.588 -1.330 1.00 0.00 H new ATOM 0 HA GLU A 15 5.656 3.683 -2.196 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.422 4.821 -1.719 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.782 4.669 -0.011 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.633 6.111 -1.928 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.289 6.915 -1.141 1.00 0.00 H new ATOM 239 N MET A 16 5.553 2.823 0.988 1.00 0.00 N ATOM 240 CA MET A 16 6.390 2.551 2.153 1.00 0.00 C ATOM 241 C MET A 16 7.367 1.415 1.901 1.00 0.00 C ATOM 242 O MET A 16 8.528 1.502 2.291 1.00 0.00 O ATOM 243 CB MET A 16 5.526 2.243 3.379 1.00 0.00 C ATOM 244 CG MET A 16 4.618 3.392 3.788 1.00 0.00 C ATOM 245 SD MET A 16 3.638 3.015 5.253 1.00 0.00 S ATOM 246 CE MET A 16 2.660 4.507 5.395 1.00 0.00 C ATOM 0 H MET A 16 4.558 2.650 1.134 1.00 0.00 H new ATOM 0 HA MET A 16 6.974 3.451 2.345 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.915 1.364 3.171 1.00 0.00 H new ATOM 0 HB3 MET A 16 6.176 1.989 4.216 1.00 0.00 H new ATOM 0 HG2 MET A 16 5.223 4.278 3.979 1.00 0.00 H new ATOM 0 HG3 MET A 16 3.950 3.634 2.961 1.00 0.00 H new ATOM 0 HE1 MET A 16 1.999 4.428 6.258 1.00 0.00 H new ATOM 0 HE2 MET A 16 3.321 5.365 5.521 1.00 0.00 H new ATOM 0 HE3 MET A 16 2.063 4.638 4.492 1.00 0.00 H new ATOM 256 N GLN A 17 6.902 0.359 1.256 1.00 0.00 N ATOM 257 CA GLN A 17 7.754 -0.786 0.964 1.00 0.00 C ATOM 258 C GLN A 17 8.842 -0.419 -0.039 1.00 0.00 C ATOM 259 O GLN A 17 9.937 -0.973 0.006 1.00 0.00 O ATOM 260 CB GLN A 17 6.925 -1.972 0.469 1.00 0.00 C ATOM 261 CG GLN A 17 6.038 -2.580 1.552 1.00 0.00 C ATOM 262 CD GLN A 17 6.811 -3.367 2.602 1.00 0.00 C ATOM 263 OE1 GLN A 17 8.135 -3.370 2.510 1.00 0.00 O flip ATOM 264 NE2 GLN A 17 6.218 -3.969 3.493 1.00 0.00 N flip ATOM 0 H GLN A 17 5.942 0.268 0.924 1.00 0.00 H new ATOM 0 HA GLN A 17 8.244 -1.084 1.891 1.00 0.00 H new ATOM 0 HB2 GLN A 17 6.300 -1.648 -0.363 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.596 -2.740 0.084 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.482 -1.782 2.044 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.306 -3.237 1.083 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.199 -3.945 3.534 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.744 -4.493 4.192 1.00 0.00 H new ATOM 273 N LEU A 18 8.549 0.525 -0.929 1.00 0.00 N ATOM 274 CA LEU A 18 9.532 0.963 -1.914 1.00 0.00 C ATOM 275 C LEU A 18 10.714 1.624 -1.215 1.00 0.00 C ATOM 276 O LEU A 18 11.869 1.297 -1.485 1.00 0.00 O ATOM 277 CB LEU A 18 8.914 1.938 -2.923 1.00 0.00 C ATOM 278 CG LEU A 18 7.968 1.312 -3.949 1.00 0.00 C ATOM 279 CD1 LEU A 18 7.380 2.383 -4.852 1.00 0.00 C ATOM 280 CD2 LEU A 18 8.694 0.259 -4.774 1.00 0.00 C ATOM 0 H LEU A 18 7.647 0.998 -0.988 1.00 0.00 H new ATOM 0 HA LEU A 18 9.876 0.083 -2.458 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.369 2.706 -2.373 1.00 0.00 H new ATOM 0 HB3 LEU A 18 9.720 2.440 -3.457 1.00 0.00 H new ATOM 0 HG LEU A 18 7.153 0.826 -3.413 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.709 1.920 -5.576 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.824 3.102 -4.250 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.184 2.896 -5.379 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.005 -0.175 -5.498 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.529 0.721 -5.300 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.069 -0.524 -4.115 1.00 0.00 H new