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 -4:sc= 0.849 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 160:sc= -0.165 (180deg=-0.735) USER MOD Single : A 14 LYS NZ :NH3+ 152:sc= 0.904 (180deg=-1.62!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 85 N THR A 7 -7.953 -1.229 -0.017 1.00 0.00 N ATOM 86 CA THR A 7 -6.985 -0.631 -0.925 1.00 0.00 C ATOM 87 C THR A 7 -6.093 0.409 -0.252 1.00 0.00 C ATOM 88 O THR A 7 -4.947 0.595 -0.653 1.00 0.00 O ATOM 89 CB THR A 7 -7.695 0.041 -2.100 1.00 0.00 C ATOM 90 OG1 THR A 7 -9.105 -0.166 -1.991 1.00 0.00 O ATOM 91 CG2 THR A 7 -7.200 -0.506 -3.426 1.00 0.00 C ATOM 0 HA THR A 7 -6.355 -1.452 -1.267 1.00 0.00 H new ATOM 0 HB THR A 7 -7.474 1.108 -2.067 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.293 -0.741 -1.220 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.723 -0.009 -4.243 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.129 -0.325 -3.517 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.392 -1.578 -3.472 1.00 0.00 H new ATOM 99 N THR A 8 -6.628 1.110 0.741 1.00 0.00 N ATOM 100 CA THR A 8 -5.880 2.163 1.427 1.00 0.00 C ATOM 101 C THR A 8 -4.572 1.641 2.024 1.00 0.00 C ATOM 102 O THR A 8 -3.541 2.311 1.964 1.00 0.00 O ATOM 103 CB THR A 8 -6.736 2.849 2.523 1.00 0.00 C ATOM 104 OG1 THR A 8 -6.024 3.955 3.088 1.00 0.00 O ATOM 105 CG2 THR A 8 -7.116 1.876 3.629 1.00 0.00 C ATOM 0 H THR A 8 -7.576 0.970 1.091 1.00 0.00 H new ATOM 0 HA THR A 8 -5.629 2.908 0.671 1.00 0.00 H new ATOM 0 HB THR A 8 -7.651 3.203 2.048 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.575 4.381 3.777 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.715 2.393 4.378 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.693 1.053 3.207 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.212 1.484 4.095 1.00 0.00 H new ATOM 113 N LEU A 9 -4.613 0.442 2.581 1.00 0.00 N ATOM 114 CA LEU A 9 -3.422 -0.153 3.175 1.00 0.00 C ATOM 115 C LEU A 9 -2.424 -0.549 2.087 1.00 0.00 C ATOM 116 O LEU A 9 -1.218 -0.371 2.239 1.00 0.00 O ATOM 117 CB LEU A 9 -3.780 -1.330 4.128 1.00 0.00 C ATOM 118 CG LEU A 9 -4.303 -2.659 3.532 1.00 0.00 C ATOM 119 CD1 LEU A 9 -5.441 -2.427 2.567 1.00 0.00 C ATOM 120 CD2 LEU A 9 -3.195 -3.463 2.871 1.00 0.00 C ATOM 0 H LEU A 9 -5.451 -0.137 2.636 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.936 0.596 3.800 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.888 -1.562 4.711 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.533 -0.967 4.828 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.683 -3.246 4.368 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.781 -3.383 2.169 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.264 -1.936 3.086 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.100 -1.794 1.748 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.608 -4.387 2.467 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.754 -2.879 2.063 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.428 -3.700 3.608 1.00 0.00 H new ATOM 132 N THR A 10 -2.938 -1.059 0.980 1.00 0.00 N ATOM 133 CA THR A 10 -2.107 -1.461 -0.141 1.00 0.00 C ATOM 134 C THR A 10 -1.506 -0.232 -0.818 1.00 0.00 C ATOM 135 O THR A 10 -0.448 -0.297 -1.445 1.00 0.00 O ATOM 136 CB THR A 10 -2.938 -2.264 -1.160 1.00 0.00 C ATOM 137 OG1 THR A 10 -3.768 -3.203 -0.461 1.00 0.00 O ATOM 138 CG2 THR A 10 -2.038 -3.010 -2.134 1.00 0.00 C ATOM 0 H THR A 10 -3.937 -1.205 0.834 1.00 0.00 H new ATOM 0 HA THR A 10 -1.300 -2.091 0.233 1.00 0.00 H new ATOM 0 HB THR A 10 -3.555 -1.568 -1.728 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.299 -3.714 -1.107 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.651 -3.568 -2.842 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.417 -2.296 -2.676 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.400 -3.701 -1.583 1.00 0.00 H new ATOM 146 N MET A 11 -2.195 0.892 -0.673 1.00 0.00 N ATOM 147 CA MET A 11 -1.758 2.145 -1.255 1.00 0.00 C ATOM 148 C MET A 11 -0.522 2.653 -0.553 1.00 0.00 C ATOM 149 O MET A 11 0.419 3.113 -1.188 1.00 0.00 O ATOM 150 CB MET A 11 -2.883 3.182 -1.185 1.00 0.00 C ATOM 151 CG MET A 11 -2.550 4.500 -1.868 1.00 0.00 C ATOM 152 SD MET A 11 -2.315 4.322 -3.649 1.00 0.00 S ATOM 153 CE MET A 11 -3.937 3.750 -4.154 1.00 0.00 C ATOM 0 H MET A 11 -3.068 0.957 -0.150 1.00 0.00 H new ATOM 0 HA MET A 11 -1.509 1.974 -2.302 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.779 2.763 -1.643 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.120 3.376 -0.139 1.00 0.00 H new ATOM 0 HG2 MET A 11 -3.352 5.214 -1.681 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.644 4.915 -1.426 1.00 0.00 H new ATOM 0 HE1 MET A 11 -4.070 3.930 -5.221 1.00 0.00 H new ATOM 0 HE2 MET A 11 -4.026 2.683 -3.952 1.00 0.00 H new ATOM 0 HE3 MET A 11 -4.703 4.289 -3.597 1.00 0.00 H new ATOM 163 N PHE A 12 -0.508 2.554 0.753 1.00 0.00 N ATOM 164 CA PHE A 12 0.647 2.996 1.490 1.00 0.00 C ATOM 165 C PHE A 12 1.766 1.977 1.304 1.00 0.00 C ATOM 166 O PHE A 12 2.942 2.323 1.264 1.00 0.00 O ATOM 167 CB PHE A 12 0.292 3.245 2.970 1.00 0.00 C ATOM 168 CG PHE A 12 0.391 2.062 3.904 1.00 0.00 C ATOM 169 CD1 PHE A 12 1.613 1.475 4.178 1.00 0.00 C ATOM 170 CD2 PHE A 12 -0.735 1.570 4.540 1.00 0.00 C ATOM 171 CE1 PHE A 12 1.714 0.415 5.057 1.00 0.00 C ATOM 172 CE2 PHE A 12 -0.644 0.513 5.428 1.00 0.00 C ATOM 173 CZ PHE A 12 0.582 -0.065 5.686 1.00 0.00 C ATOM 0 H PHE A 12 -1.269 2.178 1.319 1.00 0.00 H new ATOM 0 HA PHE A 12 0.998 3.954 1.107 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.945 4.031 3.348 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.727 3.628 3.015 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.503 1.852 3.696 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.698 2.017 4.341 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.675 -0.037 5.252 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.531 0.141 5.919 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.656 -0.891 6.378 1.00 0.00 H new ATOM 183 N LEU A 13 1.381 0.711 1.180 1.00 0.00 N ATOM 184 CA LEU A 13 2.334 -0.372 0.996 1.00 0.00 C ATOM 185 C LEU A 13 3.134 -0.229 -0.296 1.00 0.00 C ATOM 186 O LEU A 13 4.350 -0.406 -0.288 1.00 0.00 O ATOM 187 CB LEU A 13 1.619 -1.724 1.016 1.00 0.00 C ATOM 188 CG LEU A 13 1.263 -2.259 2.404 1.00 0.00 C ATOM 189 CD1 LEU A 13 0.465 -3.548 2.287 1.00 0.00 C ATOM 190 CD2 LEU A 13 2.524 -2.490 3.223 1.00 0.00 C ATOM 0 H LEU A 13 0.407 0.411 1.204 1.00 0.00 H new ATOM 0 HA LEU A 13 3.038 -0.318 1.827 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.703 -1.640 0.432 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.250 -2.457 0.514 1.00 0.00 H new ATOM 0 HG LEU A 13 0.649 -1.516 2.914 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.220 -3.916 3.283 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.455 -3.358 1.734 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.057 -4.296 1.760 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.254 -2.871 4.208 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.160 -3.216 2.716 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.064 -1.549 3.333 1.00 0.00 H new ATOM 202 N LYS A 14 2.455 0.073 -1.406 1.00 0.00 N ATOM 203 CA LYS A 14 3.135 0.200 -2.698 1.00 0.00 C ATOM 204 C LYS A 14 4.255 1.242 -2.674 1.00 0.00 C ATOM 205 O LYS A 14 5.202 1.151 -3.448 1.00 0.00 O ATOM 206 CB LYS A 14 2.136 0.485 -3.842 1.00 0.00 C ATOM 207 CG LYS A 14 1.261 1.724 -3.671 1.00 0.00 C ATOM 208 CD LYS A 14 2.002 3.017 -3.998 1.00 0.00 C ATOM 209 CE LYS A 14 1.093 4.229 -3.846 1.00 0.00 C ATOM 210 NZ LYS A 14 1.855 5.507 -3.820 1.00 0.00 N ATOM 0 H LYS A 14 1.448 0.232 -1.437 1.00 0.00 H new ATOM 0 HA LYS A 14 3.604 -0.765 -2.892 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.697 0.586 -4.771 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.486 -0.382 -3.955 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.386 1.638 -4.316 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.897 1.768 -2.644 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.864 3.121 -3.339 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.384 2.972 -5.018 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.379 4.251 -4.670 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.515 4.134 -2.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.257 6.275 -4.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.138 5.723 -2.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.704 5.417 -4.415 1.00 0.00 H new ATOM 224 N GLU A 15 4.152 2.233 -1.798 1.00 0.00 N ATOM 225 CA GLU A 15 5.179 3.260 -1.724 1.00 0.00 C ATOM 226 C GLU A 15 6.151 3.013 -0.573 1.00 0.00 C ATOM 227 O GLU A 15 7.360 3.167 -0.735 1.00 0.00 O ATOM 228 CB GLU A 15 4.550 4.650 -1.617 1.00 0.00 C ATOM 229 CG GLU A 15 3.602 4.822 -0.447 1.00 0.00 C ATOM 230 CD GLU A 15 2.919 6.168 -0.463 1.00 0.00 C ATOM 231 OE1 GLU A 15 2.209 6.457 -1.451 1.00 0.00 O ATOM 232 OE2 GLU A 15 3.104 6.938 0.497 1.00 0.00 O ATOM 0 H GLU A 15 3.381 2.346 -1.140 1.00 0.00 H new ATOM 0 HA GLU A 15 5.754 3.211 -2.649 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.346 5.390 -1.535 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.011 4.863 -2.540 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.850 4.034 -0.472 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.154 4.707 0.486 1.00 0.00 H new ATOM 239 N MET A 16 5.624 2.640 0.587 1.00 0.00 N ATOM 240 CA MET A 16 6.458 2.391 1.760 1.00 0.00 C ATOM 241 C MET A 16 7.436 1.250 1.524 1.00 0.00 C ATOM 242 O MET A 16 8.573 1.305 1.984 1.00 0.00 O ATOM 243 CB MET A 16 5.603 2.112 2.997 1.00 0.00 C ATOM 244 CG MET A 16 4.788 3.312 3.452 1.00 0.00 C ATOM 245 SD MET A 16 5.805 4.762 3.795 1.00 0.00 S ATOM 246 CE MET A 16 4.533 5.999 4.058 1.00 0.00 C ATOM 0 H MET A 16 4.625 2.503 0.742 1.00 0.00 H new ATOM 0 HA MET A 16 7.037 3.297 1.938 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.928 1.284 2.783 1.00 0.00 H new ATOM 0 HB3 MET A 16 6.251 1.792 3.813 1.00 0.00 H new ATOM 0 HG2 MET A 16 4.057 3.561 2.683 1.00 0.00 H new ATOM 0 HG3 MET A 16 4.229 3.046 4.349 1.00 0.00 H new ATOM 0 HE1 MET A 16 4.999 6.958 4.282 1.00 0.00 H new ATOM 0 HE2 MET A 16 3.925 6.092 3.158 1.00 0.00 H new ATOM 0 HE3 MET A 16 3.901 5.699 4.894 1.00 0.00 H new ATOM 256 N GLN A 17 7.006 0.223 0.800 1.00 0.00 N ATOM 257 CA GLN A 17 7.877 -0.912 0.510 1.00 0.00 C ATOM 258 C GLN A 17 9.063 -0.476 -0.346 1.00 0.00 C ATOM 259 O GLN A 17 10.178 -0.961 -0.173 1.00 0.00 O ATOM 260 CB GLN A 17 7.101 -2.041 -0.170 1.00 0.00 C ATOM 261 CG GLN A 17 6.141 -2.756 0.769 1.00 0.00 C ATOM 262 CD GLN A 17 5.429 -3.919 0.108 1.00 0.00 C ATOM 263 OE1 GLN A 17 4.693 -3.745 -0.860 1.00 0.00 O ATOM 264 NE2 GLN A 17 5.642 -5.117 0.631 1.00 0.00 N ATOM 0 H GLN A 17 6.068 0.152 0.406 1.00 0.00 H new ATOM 0 HA GLN A 17 8.261 -1.293 1.456 1.00 0.00 H new ATOM 0 HB2 GLN A 17 6.541 -1.633 -1.011 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.807 -2.764 -0.578 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.692 -3.119 1.637 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.401 -2.044 1.136 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.261 -5.220 1.435 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.187 -5.937 0.229 1.00 0.00 H new ATOM 273 N LEU A 18 8.826 0.462 -1.252 1.00 0.00 N ATOM 274 CA LEU A 18 9.889 0.978 -2.104 1.00 0.00 C ATOM 275 C LEU A 18 10.834 1.849 -1.282 1.00 0.00 C ATOM 276 O LEU A 18 12.037 1.895 -1.529 1.00 0.00 O ATOM 277 CB LEU A 18 9.308 1.785 -3.268 1.00 0.00 C ATOM 278 CG LEU A 18 8.411 0.999 -4.225 1.00 0.00 C ATOM 279 CD1 LEU A 18 7.889 1.906 -5.328 1.00 0.00 C ATOM 280 CD2 LEU A 18 9.164 -0.183 -4.819 1.00 0.00 C ATOM 0 H LEU A 18 7.910 0.880 -1.416 1.00 0.00 H new ATOM 0 HA LEU A 18 10.444 0.135 -2.516 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.735 2.618 -2.861 1.00 0.00 H new ATOM 0 HB3 LEU A 18 10.132 2.214 -3.838 1.00 0.00 H new ATOM 0 HG LEU A 18 7.561 0.614 -3.661 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.252 1.331 -6.001 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.312 2.719 -4.888 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.729 2.319 -5.887 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.508 -0.729 -5.497 1.00 0.00 H new ATOM 0 HD22 LEU A 18 10.034 0.178 -5.368 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.491 -0.846 -4.018 1.00 0.00 H new