USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 69 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 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N TRP A 3 2.012 5.635 7.544 1.00 0.00 N ATOM 27 CA TRP A 3 1.453 5.017 8.791 1.00 0.00 C ATOM 28 C TRP A 3 1.503 3.468 8.650 1.00 0.00 C ATOM 29 O TRP A 3 0.496 2.780 8.460 1.00 0.00 O ATOM 30 CB TRP A 3 0.093 5.599 9.273 1.00 0.00 C ATOM 31 CG TRP A 3 -1.076 5.663 8.284 1.00 0.00 C ATOM 32 CD1 TRP A 3 -1.273 6.725 7.391 1.00 0.00 C ATOM 33 CD2 TRP A 3 -2.178 4.839 8.134 1.00 0.00 C ATOM 34 NE1 TRP A 3 -2.465 6.588 6.656 1.00 0.00 N ATOM 35 CE2 TRP A 3 -3.016 5.411 7.141 1.00 0.00 C ATOM 36 CE3 TRP A 3 -2.560 3.642 8.791 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -4.234 4.781 6.791 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -3.763 3.037 8.425 1.00 0.00 C ATOM 39 CH2 TRP A 3 -4.586 3.596 7.440 1.00 0.00 C ATOM 0 HA TRP A 3 2.093 5.302 9.626 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -0.232 5.010 10.131 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.276 6.611 9.633 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.589 7.553 7.280 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.836 7.208 5.936 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.934 3.208 9.557 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -4.878 5.208 6.037 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.065 2.121 8.911 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -5.510 3.102 7.177 1.00 0.00 H new ATOM 50 N GLY A 4 2.738 2.954 8.753 1.00 0.00 N ATOM 51 CA GLY A 4 3.040 1.509 8.642 1.00 0.00 C ATOM 52 C GLY A 4 3.155 1.054 7.176 1.00 0.00 C ATOM 53 O GLY A 4 2.126 0.765 6.560 1.00 0.00 O ATOM 0 H GLY A 4 3.564 3.529 8.917 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.973 1.293 9.163 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.257 0.936 9.139 1.00 0.00 H new ATOM 68 N SER A 6 4.234 -1.838 5.316 1.00 0.00 N ATOM 69 CA SER A 6 4.495 -3.307 5.290 1.00 0.00 C ATOM 70 C SER A 6 3.102 -3.986 5.416 1.00 0.00 C ATOM 71 O SER A 6 2.431 -3.831 6.446 1.00 0.00 O ATOM 72 CB SER A 6 5.448 -3.784 6.418 1.00 0.00 C ATOM 73 OG SER A 6 5.708 -5.179 6.304 1.00 0.00 O ATOM 0 HA SER A 6 5.006 -3.576 4.366 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.385 -3.230 6.367 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.004 -3.571 7.390 1.00 0.00 H new ATOM 0 HG SER A 6 6.312 -5.459 7.023 1.00 0.00 H new ATOM 79 N GLY A 7 2.661 -4.740 4.388 1.00 0.00 N ATOM 80 CA GLY A 7 1.321 -5.395 4.404 1.00 0.00 C ATOM 81 C GLY A 7 0.254 -4.426 3.857 1.00 0.00 C ATOM 82 O GLY A 7 -0.179 -4.554 2.708 1.00 0.00 O ATOM 0 H GLY A 7 3.201 -4.914 3.541 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.343 -6.303 3.801 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.065 -5.694 5.420 1.00 0.00 H new ATOM 86 N LYS A 8 -0.154 -3.458 4.701 1.00 0.00 N ATOM 87 CA LYS A 8 -1.109 -2.385 4.330 1.00 0.00 C ATOM 88 C LYS A 8 -0.202 -1.253 3.756 1.00 0.00 C ATOM 89 O LYS A 8 0.295 -0.391 4.490 1.00 0.00 O ATOM 90 CB LYS A 8 -1.898 -1.975 5.601 1.00 0.00 C ATOM 91 CG LYS A 8 -2.983 -0.896 5.375 1.00 0.00 C ATOM 92 CD LYS A 8 -3.542 -0.281 6.678 1.00 0.00 C ATOM 93 CE LYS A 8 -4.291 -1.230 7.637 1.00 0.00 C ATOM 94 NZ LYS A 8 -5.591 -1.682 7.096 1.00 0.00 N ATOM 0 H LYS A 8 0.169 -3.395 5.666 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.862 -2.665 3.593 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.371 -2.863 6.019 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.192 -1.609 6.347 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.565 -0.099 4.760 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.806 -1.336 4.811 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.712 0.166 7.224 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.219 0.529 6.407 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.666 -2.099 7.842 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.455 -0.723 8.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.050 -2.316 7.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.201 -0.857 6.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.437 -2.191 6.202 1.00 0.00 H new ATOM 108 N LEU A 9 0.016 -1.296 2.431 1.00 0.00 N ATOM 109 CA LEU A 9 0.900 -0.329 1.730 1.00 0.00 C ATOM 110 C LEU A 9 0.192 1.010 1.370 1.00 0.00 C ATOM 111 O LEU A 9 -0.299 1.215 0.256 1.00 0.00 O ATOM 112 CB LEU A 9 1.574 -1.015 0.504 1.00 0.00 C ATOM 113 CG LEU A 9 2.645 -2.109 0.799 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.999 -2.880 -0.487 1.00 0.00 C ATOM 115 CD2 LEU A 9 3.934 -1.538 1.428 1.00 0.00 C ATOM 0 H LEU A 9 -0.407 -1.991 1.815 1.00 0.00 H new ATOM 0 HA LEU A 9 1.686 -0.035 2.426 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.790 -1.465 -0.104 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.042 -0.239 -0.102 1.00 0.00 H new ATOM 0 HG LEU A 9 2.198 -2.785 1.528 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.748 -3.639 -0.262 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.103 -3.360 -0.882 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.397 -2.187 -1.229 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.640 -2.348 1.610 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.381 -0.813 0.748 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.693 -1.049 2.372 1.00 0.00 H new ATOM 127 N ILE A 10 0.167 1.912 2.364 1.00 0.00 N ATOM 128 CA ILE A 10 -0.393 3.289 2.244 1.00 0.00 C ATOM 129 C ILE A 10 0.873 4.201 2.307 1.00 0.00 C ATOM 130 O ILE A 10 1.166 4.825 3.331 1.00 0.00 O ATOM 131 CB ILE A 10 -1.528 3.529 3.308 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.193 4.932 3.219 1.00 0.00 C ATOM 133 CG2 ILE A 10 -1.134 3.254 4.786 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.902 5.249 1.893 1.00 0.00 C ATOM 0 H ILE A 10 0.539 1.713 3.293 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.932 3.505 1.321 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.254 2.769 3.019 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.918 5.023 4.028 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.427 5.689 3.391 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.989 3.451 5.433 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.829 2.213 4.894 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.307 3.905 5.069 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.330 6.251 1.939 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.183 5.199 1.075 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.697 4.523 1.723 1.00 0.00 H new ATOM 146 N GLU A 11 1.630 4.253 1.186 1.00 0.00 N ATOM 147 CA GLU A 11 2.915 4.999 1.110 1.00 0.00 C ATOM 148 C GLU A 11 2.714 6.370 0.382 1.00 0.00 C ATOM 149 O GLU A 11 3.205 6.555 -0.737 1.00 0.00 O ATOM 150 CB GLU A 11 4.018 4.076 0.484 1.00 0.00 C ATOM 151 CG GLU A 11 4.187 2.601 0.977 1.00 0.00 C ATOM 152 CD GLU A 11 4.314 2.371 2.506 1.00 0.00 C ATOM 153 OE1 GLU A 11 3.378 2.731 3.226 1.00 0.00 O ATOM 0 H GLU A 11 1.374 3.786 0.316 1.00 0.00 H new ATOM 0 HA GLU A 11 3.269 5.261 2.107 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.836 4.038 -0.590 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.976 4.576 0.627 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.333 2.026 0.619 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.074 2.185 0.499 1.00 0.00 H new ATOM 160 N THR A 12 2.005 7.342 1.010 1.00 0.00 N ATOM 161 CA THR A 12 1.739 8.683 0.390 1.00 0.00 C ATOM 162 C THR A 12 3.005 9.597 0.332 1.00 0.00 C ATOM 163 O THR A 12 3.416 9.966 -0.772 1.00 0.00 O ATOM 164 CB THR A 12 0.494 9.396 1.015 1.00 0.00 C ATOM 165 OG1 THR A 12 -0.622 8.509 1.055 1.00 0.00 O ATOM 166 CG2 THR A 12 0.022 10.665 0.266 1.00 0.00 C ATOM 0 H THR A 12 1.605 7.231 1.942 1.00 0.00 H new ATOM 0 HA THR A 12 1.481 8.485 -0.651 1.00 0.00 H new ATOM 0 HB THR A 12 0.833 9.695 2.007 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.392 8.969 1.450 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.845 11.087 0.775 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.827 11.400 0.252 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.249 10.404 -0.757 1.00 0.00 H new