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 33:sc= 0.00961 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 7.806 4.179 3.052 1.00 0.00 N ATOM 27 CA TRP A 3 8.522 4.684 4.259 1.00 0.00 C ATOM 28 C TRP A 3 7.854 4.172 5.570 1.00 0.00 C ATOM 29 O TRP A 3 7.216 4.917 6.322 1.00 0.00 O ATOM 30 CB TRP A 3 8.643 6.238 4.198 1.00 0.00 C ATOM 31 CG TRP A 3 9.070 6.853 2.850 1.00 0.00 C ATOM 32 CD1 TRP A 3 10.347 6.811 2.267 1.00 0.00 C ATOM 33 CD2 TRP A 3 8.234 7.344 1.866 1.00 0.00 C ATOM 34 NE1 TRP A 3 10.349 7.345 0.963 1.00 0.00 N ATOM 35 CE2 TRP A 3 9.019 7.658 0.731 1.00 0.00 C ATOM 36 CE3 TRP A 3 6.820 7.396 1.799 1.00 0.00 C ATOM 37 CZ2 TRP A 3 8.395 8.082 -0.467 1.00 0.00 C ATOM 38 CZ3 TRP A 3 6.226 7.830 0.614 1.00 0.00 C ATOM 39 CH2 TRP A 3 7.002 8.176 -0.500 1.00 0.00 C ATOM 0 HA TRP A 3 9.535 4.283 4.267 1.00 0.00 H new ATOM 0 HB2 TRP A 3 7.679 6.664 4.475 1.00 0.00 H new ATOM 0 HB3 TRP A 3 9.360 6.552 4.956 1.00 0.00 H new ATOM 0 HD1 TRP A 3 11.223 6.416 2.760 1.00 0.00 H new ATOM 0 HE1 TRP A 3 11.144 7.472 0.336 1.00 0.00 H new ATOM 0 HE3 TRP A 3 6.216 7.106 2.646 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.984 8.328 -1.338 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 5.150 7.901 0.554 1.00 0.00 H new ATOM 0 HH2 TRP A 3 6.515 8.521 -1.400 1.00 0.00 H new ATOM 50 N GLY A 4 8.023 2.866 5.817 1.00 0.00 N ATOM 51 CA GLY A 4 7.481 2.182 7.018 1.00 0.00 C ATOM 52 C GLY A 4 5.983 1.809 6.986 1.00 0.00 C ATOM 53 O GLY A 4 5.207 2.320 7.796 1.00 0.00 O ATOM 0 H GLY A 4 8.539 2.245 5.194 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.056 1.270 7.178 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.654 2.824 7.882 1.00 0.00 H new ATOM 68 N SER A 6 4.562 -1.977 5.766 1.00 0.00 N ATOM 69 CA SER A 6 4.619 -3.348 5.192 1.00 0.00 C ATOM 70 C SER A 6 3.265 -4.075 5.442 1.00 0.00 C ATOM 71 O SER A 6 2.748 -4.076 6.566 1.00 0.00 O ATOM 72 CB SER A 6 5.799 -4.117 5.835 1.00 0.00 C ATOM 73 OG SER A 6 7.048 -3.544 5.457 1.00 0.00 O ATOM 0 HA SER A 6 4.782 -3.301 4.115 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.701 -4.100 6.920 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.767 -5.162 5.528 1.00 0.00 H new ATOM 0 HG SER A 6 6.942 -2.577 5.338 1.00 0.00 H new ATOM 79 N GLY A 7 2.705 -4.710 4.395 1.00 0.00 N ATOM 80 CA GLY A 7 1.389 -5.397 4.487 1.00 0.00 C ATOM 81 C GLY A 7 0.310 -4.477 3.884 1.00 0.00 C ATOM 82 O GLY A 7 -0.114 -4.681 2.745 1.00 0.00 O ATOM 0 H GLY A 7 3.138 -4.765 3.473 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.419 -6.346 3.951 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.153 -5.625 5.526 1.00 0.00 H new ATOM 86 N LYS A 8 -0.111 -3.460 4.661 1.00 0.00 N ATOM 87 CA LYS A 8 -1.095 -2.445 4.216 1.00 0.00 C ATOM 88 C LYS A 8 -0.260 -1.246 3.669 1.00 0.00 C ATOM 89 O LYS A 8 0.087 -0.317 4.406 1.00 0.00 O ATOM 90 CB LYS A 8 -1.997 -2.096 5.428 1.00 0.00 C ATOM 91 CG LYS A 8 -3.167 -1.141 5.099 1.00 0.00 C ATOM 92 CD LYS A 8 -4.008 -0.745 6.328 1.00 0.00 C ATOM 93 CE LYS A 8 -3.338 0.301 7.242 1.00 0.00 C ATOM 94 NZ LYS A 8 -4.223 0.666 8.366 1.00 0.00 N ATOM 0 H LYS A 8 0.219 -3.316 5.615 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.764 -2.780 3.423 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.403 -3.019 5.841 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.381 -1.643 6.205 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.768 -0.238 4.637 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.816 -1.616 4.363 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.966 -0.353 5.987 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.220 -1.640 6.913 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.399 -0.096 7.628 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.093 1.192 6.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.749 1.371 8.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.108 1.066 7.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.436 -0.182 8.930 1.00 0.00 H new ATOM 108 N LEU A 9 0.057 -1.296 2.362 1.00 0.00 N ATOM 109 CA LEU A 9 0.871 -0.256 1.678 1.00 0.00 C ATOM 110 C LEU A 9 0.034 1.023 1.383 1.00 0.00 C ATOM 111 O LEU A 9 -0.720 1.087 0.407 1.00 0.00 O ATOM 112 CB LEU A 9 1.512 -0.836 0.377 1.00 0.00 C ATOM 113 CG LEU A 9 2.810 -1.680 0.531 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.606 -3.046 1.208 1.00 0.00 C ATOM 115 CD2 LEU A 9 3.491 -1.896 -0.836 1.00 0.00 C ATOM 0 H LEU A 9 -0.239 -2.053 1.746 1.00 0.00 H new ATOM 0 HA LEU A 9 1.676 0.041 2.350 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.765 -1.455 -0.119 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.730 -0.003 -0.291 1.00 0.00 H new ATOM 0 HG LEU A 9 3.447 -1.091 1.192 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.562 -3.566 1.274 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.203 -2.899 2.210 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.908 -3.643 0.620 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.396 -2.489 -0.702 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.808 -2.422 -1.504 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.751 -0.930 -1.270 1.00 0.00 H new ATOM 127 N ILE A 10 0.183 2.029 2.260 1.00 0.00 N ATOM 128 CA ILE A 10 -0.504 3.350 2.136 1.00 0.00 C ATOM 129 C ILE A 10 0.554 4.502 2.279 1.00 0.00 C ATOM 130 O ILE A 10 0.408 5.415 3.095 1.00 0.00 O ATOM 131 CB ILE A 10 -1.761 3.390 3.084 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.719 4.591 2.838 1.00 0.00 C ATOM 133 CG2 ILE A 10 -1.434 3.295 4.599 1.00 0.00 C ATOM 134 CD1 ILE A 10 -3.371 4.632 1.447 1.00 0.00 C ATOM 0 H ILE A 10 0.783 1.961 3.082 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.932 3.510 1.146 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.284 2.478 2.797 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.507 4.567 3.591 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.163 5.516 2.989 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.359 3.330 5.174 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.917 2.357 4.801 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.796 4.131 4.887 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.020 5.505 1.375 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.596 4.692 0.683 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.961 3.728 1.295 1.00 0.00 H new ATOM 146 N GLU A 11 1.612 4.457 1.442 1.00 0.00 N ATOM 147 CA GLU A 11 2.723 5.443 1.450 1.00 0.00 C ATOM 148 C GLU A 11 2.900 5.980 -0.010 1.00 0.00 C ATOM 149 O GLU A 11 3.822 5.553 -0.715 1.00 0.00 O ATOM 150 CB GLU A 11 4.001 4.743 2.015 1.00 0.00 C ATOM 151 CG GLU A 11 4.163 4.724 3.554 1.00 0.00 C ATOM 152 CD GLU A 11 3.294 3.743 4.364 1.00 0.00 C ATOM 153 OE1 GLU A 11 2.345 4.181 5.018 1.00 0.00 O ATOM 0 H GLU A 11 1.724 3.731 0.734 1.00 0.00 H new ATOM 0 HA GLU A 11 2.519 6.300 2.092 1.00 0.00 H new ATOM 0 HB2 GLU A 11 4.009 3.713 1.660 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.875 5.235 1.587 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.208 4.506 3.776 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.962 5.730 3.923 1.00 0.00 H new ATOM 160 N THR A 12 2.034 6.912 -0.486 1.00 0.00 N ATOM 161 CA THR A 12 2.146 7.478 -1.872 1.00 0.00 C ATOM 162 C THR A 12 3.248 8.583 -1.948 1.00 0.00 C ATOM 163 O THR A 12 4.245 8.381 -2.647 1.00 0.00 O ATOM 164 CB THR A 12 0.766 7.919 -2.466 1.00 0.00 C ATOM 165 OG1 THR A 12 -0.184 6.864 -2.341 1.00 0.00 O ATOM 166 CG2 THR A 12 0.802 8.306 -3.963 1.00 0.00 C ATOM 0 H THR A 12 1.257 7.289 0.056 1.00 0.00 H new ATOM 0 HA THR A 12 2.477 6.671 -2.525 1.00 0.00 H new ATOM 0 HB THR A 12 0.493 8.804 -1.892 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.043 7.152 -2.714 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.197 8.597 -4.288 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.488 9.141 -4.107 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.140 7.453 -4.551 1.00 0.00 H new