USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 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= 0.003 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl -143:sc= -1.93! (180deg=-4.59!) 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 : amide:sc= -1.9 K(o=-1.9,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 85 N THR A 7 -8.681 -0.433 -0.487 1.00 0.00 N ATOM 86 CA THR A 7 -7.572 -0.528 -1.422 1.00 0.00 C ATOM 87 C THR A 7 -6.476 0.507 -1.141 1.00 0.00 C ATOM 88 O THR A 7 -5.305 0.273 -1.441 1.00 0.00 O ATOM 89 CB THR A 7 -8.084 -0.389 -2.870 1.00 0.00 C ATOM 90 OG1 THR A 7 -7.017 -0.597 -3.803 1.00 0.00 O ATOM 91 CG2 THR A 7 -8.713 0.978 -3.110 1.00 0.00 C ATOM 0 HA THR A 7 -7.122 -1.512 -1.289 1.00 0.00 H new ATOM 0 HB THR A 7 -8.849 -1.151 -3.020 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.359 -0.507 -4.717 1.00 0.00 H new ATOM 0 HG21 THR A 7 -9.063 1.042 -4.140 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.555 1.115 -2.432 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.971 1.756 -2.930 1.00 0.00 H new ATOM 99 N THR A 8 -6.850 1.650 -0.570 1.00 0.00 N ATOM 100 CA THR A 8 -5.887 2.706 -0.274 1.00 0.00 C ATOM 101 C THR A 8 -4.798 2.239 0.690 1.00 0.00 C ATOM 102 O THR A 8 -3.657 2.700 0.615 1.00 0.00 O ATOM 103 CB THR A 8 -6.583 3.956 0.294 1.00 0.00 C ATOM 104 OG1 THR A 8 -7.526 3.572 1.295 1.00 0.00 O ATOM 105 CG2 THR A 8 -7.290 4.730 -0.808 1.00 0.00 C ATOM 0 H THR A 8 -7.810 1.867 -0.304 1.00 0.00 H new ATOM 0 HA THR A 8 -5.413 2.964 -1.221 1.00 0.00 H new ATOM 0 HB THR A 8 -5.824 4.601 0.737 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.965 4.371 1.655 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.774 5.609 -0.382 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.562 5.044 -1.557 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.041 4.093 -1.276 1.00 0.00 H new ATOM 113 N LEU A 9 -5.145 1.323 1.587 1.00 0.00 N ATOM 114 CA LEU A 9 -4.177 0.805 2.548 1.00 0.00 C ATOM 115 C LEU A 9 -3.057 0.056 1.821 1.00 0.00 C ATOM 116 O LEU A 9 -1.888 0.149 2.189 1.00 0.00 O ATOM 117 CB LEU A 9 -4.858 -0.057 3.651 1.00 0.00 C ATOM 118 CG LEU A 9 -5.371 -1.475 3.299 1.00 0.00 C ATOM 119 CD1 LEU A 9 -6.180 -1.488 2.020 1.00 0.00 C ATOM 120 CD2 LEU A 9 -4.234 -2.484 3.225 1.00 0.00 C ATOM 0 H LEU A 9 -6.081 0.926 1.669 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.724 1.649 3.069 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.147 -0.161 4.471 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.705 0.512 4.034 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.034 -1.773 4.111 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.518 -2.503 1.814 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.044 -0.833 2.129 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.561 -1.137 1.194 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.635 -3.466 2.976 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.524 -2.176 2.457 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.727 -2.533 4.189 1.00 0.00 H new ATOM 132 N THR A 10 -3.423 -0.657 0.766 1.00 0.00 N ATOM 133 CA THR A 10 -2.463 -1.395 -0.031 1.00 0.00 C ATOM 134 C THR A 10 -1.659 -0.435 -0.903 1.00 0.00 C ATOM 135 O THR A 10 -0.527 -0.725 -1.298 1.00 0.00 O ATOM 136 CB THR A 10 -3.175 -2.431 -0.924 1.00 0.00 C ATOM 137 OG1 THR A 10 -4.116 -3.176 -0.139 1.00 0.00 O ATOM 138 CG2 THR A 10 -2.178 -3.390 -1.560 1.00 0.00 C ATOM 0 H THR A 10 -4.387 -0.738 0.443 1.00 0.00 H new ATOM 0 HA THR A 10 -1.790 -1.921 0.646 1.00 0.00 H new ATOM 0 HB THR A 10 -3.692 -1.895 -1.720 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.569 -3.833 -0.708 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.711 -4.108 -2.183 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.474 -2.828 -2.174 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.635 -3.921 -0.778 1.00 0.00 H new ATOM 146 N MET A 11 -2.255 0.718 -1.187 1.00 0.00 N ATOM 147 CA MET A 11 -1.620 1.735 -2.003 1.00 0.00 C ATOM 148 C MET A 11 -0.464 2.365 -1.253 1.00 0.00 C ATOM 149 O MET A 11 0.638 2.492 -1.786 1.00 0.00 O ATOM 150 CB MET A 11 -2.639 2.804 -2.406 1.00 0.00 C ATOM 151 CG MET A 11 -2.085 3.893 -3.320 1.00 0.00 C ATOM 152 SD MET A 11 -1.966 3.388 -5.052 1.00 0.00 S ATOM 153 CE MET A 11 -0.551 2.289 -5.025 1.00 0.00 C ATOM 0 H MET A 11 -3.187 0.969 -0.858 1.00 0.00 H new ATOM 0 HA MET A 11 -1.232 1.265 -2.907 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.477 2.319 -2.906 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.033 3.271 -1.503 1.00 0.00 H new ATOM 0 HG2 MET A 11 -2.722 4.774 -3.250 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.096 4.185 -2.966 1.00 0.00 H new ATOM 0 HE1 MET A 11 0.027 2.418 -5.940 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.075 2.523 -4.164 1.00 0.00 H new ATOM 0 HE3 MET A 11 -0.893 1.257 -4.955 1.00 0.00 H new ATOM 163 N PHE A 12 -0.710 2.740 -0.005 1.00 0.00 N ATOM 164 CA PHE A 12 0.330 3.340 0.806 1.00 0.00 C ATOM 165 C PHE A 12 1.373 2.287 1.144 1.00 0.00 C ATOM 166 O PHE A 12 2.556 2.588 1.300 1.00 0.00 O ATOM 167 CB PHE A 12 -0.250 4.020 2.069 1.00 0.00 C ATOM 168 CG PHE A 12 -0.649 3.118 3.224 1.00 0.00 C ATOM 169 CD1 PHE A 12 0.275 2.299 3.860 1.00 0.00 C ATOM 170 CD2 PHE A 12 -1.952 3.126 3.695 1.00 0.00 C ATOM 171 CE1 PHE A 12 -0.090 1.502 4.924 1.00 0.00 C ATOM 172 CE2 PHE A 12 -2.322 2.334 4.768 1.00 0.00 C ATOM 173 CZ PHE A 12 -1.392 1.519 5.380 1.00 0.00 C ATOM 0 H PHE A 12 -1.612 2.639 0.460 1.00 0.00 H new ATOM 0 HA PHE A 12 0.814 4.134 0.236 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.488 4.733 2.437 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.127 4.594 1.771 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.298 2.286 3.515 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.688 3.758 3.219 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.642 0.866 5.400 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.340 2.354 5.127 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.682 0.896 6.213 1.00 0.00 H new ATOM 183 N LEU A 13 0.910 1.046 1.252 1.00 0.00 N ATOM 184 CA LEU A 13 1.776 -0.072 1.572 1.00 0.00 C ATOM 185 C LEU A 13 2.840 -0.241 0.501 1.00 0.00 C ATOM 186 O LEU A 13 3.997 -0.504 0.807 1.00 0.00 O ATOM 187 CB LEU A 13 0.956 -1.358 1.712 1.00 0.00 C ATOM 188 CG LEU A 13 1.740 -2.589 2.171 1.00 0.00 C ATOM 189 CD1 LEU A 13 2.262 -2.396 3.587 1.00 0.00 C ATOM 190 CD2 LEU A 13 0.869 -3.834 2.086 1.00 0.00 C ATOM 0 H LEU A 13 -0.069 0.793 1.120 1.00 0.00 H new ATOM 0 HA LEU A 13 2.268 0.133 2.523 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.148 -1.178 2.421 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.493 -1.580 0.750 1.00 0.00 H new ATOM 0 HG LEU A 13 2.595 -2.720 1.508 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.817 -3.283 3.894 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.920 -1.528 3.617 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.424 -2.239 4.266 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.441 -4.701 2.416 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.005 -3.711 2.726 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.546 -3.983 1.056 1.00 0.00 H new ATOM 202 N LYS A 14 2.448 -0.077 -0.758 1.00 0.00 N ATOM 203 CA LYS A 14 3.390 -0.204 -1.861 1.00 0.00 C ATOM 204 C LYS A 14 4.506 0.824 -1.727 1.00 0.00 C ATOM 205 O LYS A 14 5.680 0.495 -1.866 1.00 0.00 O ATOM 206 CB LYS A 14 2.680 -0.035 -3.209 1.00 0.00 C ATOM 207 CG LYS A 14 1.625 -1.097 -3.511 1.00 0.00 C ATOM 208 CD LYS A 14 2.226 -2.489 -3.678 1.00 0.00 C ATOM 209 CE LYS A 14 2.451 -3.183 -2.341 1.00 0.00 C ATOM 210 NZ LYS A 14 3.050 -4.535 -2.510 1.00 0.00 N ATOM 0 H LYS A 14 1.492 0.142 -1.038 1.00 0.00 H new ATOM 0 HA LYS A 14 3.823 -1.204 -1.822 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.206 0.946 -3.234 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.427 -0.049 -4.002 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.892 -1.116 -2.704 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.090 -0.824 -4.421 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.564 -3.097 -4.294 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.174 -2.412 -4.210 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.106 -2.571 -1.720 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.501 -3.270 -1.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.187 -4.973 -1.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.414 -5.128 -3.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.968 -4.450 -2.991 1.00 0.00 H new ATOM 224 N GLU A 15 4.120 2.060 -1.445 1.00 0.00 N ATOM 225 CA GLU A 15 5.070 3.153 -1.284 1.00 0.00 C ATOM 226 C GLU A 15 6.008 2.907 -0.103 1.00 0.00 C ATOM 227 O GLU A 15 7.230 2.990 -0.239 1.00 0.00 O ATOM 228 CB GLU A 15 4.306 4.468 -1.090 1.00 0.00 C ATOM 229 CG GLU A 15 4.612 5.520 -2.144 1.00 0.00 C ATOM 230 CD GLU A 15 5.951 6.199 -1.927 1.00 0.00 C ATOM 231 OE1 GLU A 15 6.567 5.995 -0.859 1.00 0.00 O ATOM 232 OE2 GLU A 15 6.395 6.957 -2.819 1.00 0.00 O ATOM 0 H GLU A 15 3.145 2.333 -1.322 1.00 0.00 H new ATOM 0 HA GLU A 15 5.682 3.214 -2.184 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.236 4.260 -1.099 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.544 4.873 -0.107 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.602 5.054 -3.129 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.823 6.272 -2.139 1.00 0.00 H new ATOM 239 N MET A 16 5.430 2.605 1.053 1.00 0.00 N ATOM 240 CA MET A 16 6.211 2.360 2.264 1.00 0.00 C ATOM 241 C MET A 16 7.159 1.178 2.104 1.00 0.00 C ATOM 242 O MET A 16 8.324 1.252 2.496 1.00 0.00 O ATOM 243 CB MET A 16 5.287 2.126 3.461 1.00 0.00 C ATOM 244 CG MET A 16 4.489 3.354 3.864 1.00 0.00 C ATOM 245 SD MET A 16 3.455 3.067 5.313 1.00 0.00 S ATOM 246 CE MET A 16 2.694 4.677 5.505 1.00 0.00 C ATOM 0 H MET A 16 4.421 2.523 1.180 1.00 0.00 H new ATOM 0 HA MET A 16 6.815 3.250 2.441 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.597 1.317 3.223 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.884 1.796 4.311 1.00 0.00 H new ATOM 0 HG2 MET A 16 5.174 4.176 4.069 1.00 0.00 H new ATOM 0 HG3 MET A 16 3.860 3.664 3.029 1.00 0.00 H new ATOM 0 HE1 MET A 16 2.023 4.662 6.364 1.00 0.00 H new ATOM 0 HE2 MET A 16 3.468 5.429 5.662 1.00 0.00 H new ATOM 0 HE3 MET A 16 2.128 4.921 4.606 1.00 0.00 H new ATOM 256 N GLN A 17 6.659 0.092 1.536 1.00 0.00 N ATOM 257 CA GLN A 17 7.465 -1.106 1.338 1.00 0.00 C ATOM 258 C GLN A 17 8.623 -0.858 0.378 1.00 0.00 C ATOM 259 O GLN A 17 9.694 -1.430 0.543 1.00 0.00 O ATOM 260 CB GLN A 17 6.596 -2.264 0.845 1.00 0.00 C ATOM 261 CG GLN A 17 5.637 -2.790 1.907 1.00 0.00 C ATOM 262 CD GLN A 17 6.317 -3.635 2.973 1.00 0.00 C ATOM 263 OE1 GLN A 17 5.661 -4.147 3.876 1.00 0.00 O ATOM 264 NE2 GLN A 17 7.631 -3.795 2.879 1.00 0.00 N ATOM 0 H GLN A 17 5.698 0.014 1.203 1.00 0.00 H new ATOM 0 HA GLN A 17 7.893 -1.375 2.304 1.00 0.00 H new ATOM 0 HB2 GLN A 17 6.023 -1.936 -0.022 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.241 -3.077 0.512 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.140 -1.947 2.386 1.00 0.00 H new ATOM 0 HG3 GLN A 17 4.862 -3.384 1.423 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.145 -3.355 2.116 1.00 0.00 H new ATOM 0 HE22 GLN A 17 8.127 -4.358 3.570 1.00 0.00 H new ATOM 273 N LEU A 18 8.410 -0.004 -0.616 1.00 0.00 N ATOM 274 CA LEU A 18 9.459 0.311 -1.581 1.00 0.00 C ATOM 275 C LEU A 18 10.532 1.185 -0.940 1.00 0.00 C ATOM 276 O LEU A 18 11.724 1.008 -1.190 1.00 0.00 O ATOM 277 CB LEU A 18 8.880 1.010 -2.813 1.00 0.00 C ATOM 278 CG LEU A 18 8.019 0.128 -3.720 1.00 0.00 C ATOM 279 CD1 LEU A 18 7.476 0.938 -4.888 1.00 0.00 C ATOM 280 CD2 LEU A 18 8.819 -1.064 -4.224 1.00 0.00 C ATOM 0 H LEU A 18 7.527 0.481 -0.775 1.00 0.00 H new ATOM 0 HA LEU A 18 9.913 -0.628 -1.900 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.280 1.857 -2.481 1.00 0.00 H new ATOM 0 HB3 LEU A 18 9.703 1.414 -3.402 1.00 0.00 H new ATOM 0 HG LEU A 18 7.177 -0.246 -3.137 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.866 0.296 -5.523 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.867 1.759 -4.510 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.306 1.340 -5.469 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.189 -1.679 -4.867 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.681 -0.711 -4.790 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.161 -1.658 -3.376 1.00 0.00 H new