USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=3 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+ -139:sc= 0.0936 (180deg=-0.517) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N TRP A 3 6.440 6.308 5.938 1.00 0.00 N ATOM 27 CA TRP A 3 6.462 5.929 7.389 1.00 0.00 C ATOM 28 C TRP A 3 6.789 4.432 7.707 1.00 0.00 C ATOM 29 O TRP A 3 6.453 3.950 8.796 1.00 0.00 O ATOM 30 CB TRP A 3 5.074 6.322 7.988 1.00 0.00 C ATOM 31 CG TRP A 3 4.620 7.778 7.795 1.00 0.00 C ATOM 32 CD1 TRP A 3 5.311 8.911 8.255 1.00 0.00 C ATOM 33 CD2 TRP A 3 3.600 8.261 6.996 1.00 0.00 C ATOM 34 NE1 TRP A 3 4.707 10.106 7.824 1.00 0.00 N ATOM 35 CE2 TRP A 3 3.650 9.677 7.036 1.00 0.00 C ATOM 36 CE3 TRP A 3 2.690 7.596 6.132 1.00 0.00 C ATOM 37 CZ2 TRP A 3 2.757 10.440 6.249 1.00 0.00 C ATOM 38 CZ3 TRP A 3 1.827 8.371 5.358 1.00 0.00 C ATOM 39 CH2 TRP A 3 1.850 9.770 5.428 1.00 0.00 C ATOM 0 HA TRP A 3 7.292 6.470 7.844 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.318 5.670 7.549 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.094 6.112 9.057 1.00 0.00 H new ATOM 0 HD1 TRP A 3 6.200 8.870 8.867 1.00 0.00 H new ATOM 0 HE1 TRP A 3 4.982 11.064 8.041 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.667 6.518 6.076 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 2.777 11.519 6.283 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.129 7.884 4.693 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.152 10.341 4.834 1.00 0.00 H new ATOM 50 N GLY A 4 7.478 3.701 6.810 1.00 0.00 N ATOM 51 CA GLY A 4 7.800 2.260 7.010 1.00 0.00 C ATOM 52 C GLY A 4 6.562 1.327 7.036 1.00 0.00 C ATOM 53 O GLY A 4 6.367 0.582 7.999 1.00 0.00 O ATOM 0 H GLY A 4 7.828 4.081 5.931 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.468 1.935 6.213 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.344 2.148 7.948 1.00 0.00 H new ATOM 68 N SER A 6 4.287 -1.881 5.843 1.00 0.00 N ATOM 69 CA SER A 6 4.440 -3.283 5.368 1.00 0.00 C ATOM 70 C SER A 6 3.067 -4.006 5.500 1.00 0.00 C ATOM 71 O SER A 6 2.414 -3.937 6.548 1.00 0.00 O ATOM 72 CB SER A 6 5.546 -3.981 6.192 1.00 0.00 C ATOM 73 OG SER A 6 5.794 -5.295 5.705 1.00 0.00 O ATOM 0 HA SER A 6 4.741 -3.312 4.321 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.463 -3.394 6.147 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.249 -4.028 7.240 1.00 0.00 H new ATOM 0 HG SER A 6 6.498 -5.715 6.241 1.00 0.00 H new ATOM 79 N GLY A 7 2.644 -4.721 4.439 1.00 0.00 N ATOM 80 CA GLY A 7 1.338 -5.434 4.425 1.00 0.00 C ATOM 81 C GLY A 7 0.267 -4.560 3.746 1.00 0.00 C ATOM 82 O GLY A 7 -0.046 -4.763 2.570 1.00 0.00 O ATOM 0 H GLY A 7 3.182 -4.824 3.579 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.437 -6.381 3.894 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.033 -5.671 5.444 1.00 0.00 H new ATOM 86 N LYS A 8 -0.284 -3.591 4.504 1.00 0.00 N ATOM 87 CA LYS A 8 -1.284 -2.625 3.991 1.00 0.00 C ATOM 88 C LYS A 8 -0.435 -1.393 3.549 1.00 0.00 C ATOM 89 O LYS A 8 -0.123 -0.499 4.344 1.00 0.00 O ATOM 90 CB LYS A 8 -2.337 -2.312 5.094 1.00 0.00 C ATOM 91 CG LYS A 8 -3.719 -1.787 4.636 1.00 0.00 C ATOM 92 CD LYS A 8 -3.764 -0.499 3.780 1.00 0.00 C ATOM 93 CE LYS A 8 -3.754 -0.769 2.262 1.00 0.00 C ATOM 94 NZ LYS A 8 -3.860 0.480 1.482 1.00 0.00 N ATOM 0 H LYS A 8 -0.051 -3.454 5.487 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.874 -2.994 3.152 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.498 -3.222 5.673 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.905 -1.575 5.771 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.206 -2.581 4.069 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.322 -1.616 5.527 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.661 0.066 4.035 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.909 0.128 4.035 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.835 -1.290 1.992 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.582 -1.429 2.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.500 0.332 0.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.236 1.237 2.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.919 0.752 1.132 1.00 0.00 H new ATOM 108 N LEU A 9 -0.052 -1.385 2.260 1.00 0.00 N ATOM 109 CA LEU A 9 0.796 -0.318 1.669 1.00 0.00 C ATOM 110 C LEU A 9 0.013 1.007 1.434 1.00 0.00 C ATOM 111 O LEU A 9 -0.804 1.120 0.514 1.00 0.00 O ATOM 112 CB LEU A 9 1.464 -0.828 0.356 1.00 0.00 C ATOM 113 CG LEU A 9 2.620 -1.863 0.498 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.946 -2.501 -0.866 1.00 0.00 C ATOM 115 CD2 LEU A 9 3.899 -1.243 1.095 1.00 0.00 C ATOM 0 H LEU A 9 -0.317 -2.112 1.595 1.00 0.00 H new ATOM 0 HA LEU A 9 1.578 -0.082 2.391 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.688 -1.273 -0.267 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.850 0.037 -0.184 1.00 0.00 H new ATOM 0 HG LEU A 9 2.269 -2.629 1.190 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.756 -3.221 -0.747 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.062 -3.010 -1.250 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.251 -1.724 -1.567 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.672 -2.007 1.172 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.248 -0.437 0.449 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.682 -0.845 2.086 1.00 0.00 H new ATOM 127 N ILE A 10 0.278 1.993 2.306 1.00 0.00 N ATOM 128 CA ILE A 10 -0.335 3.346 2.243 1.00 0.00 C ATOM 129 C ILE A 10 0.779 4.374 2.629 1.00 0.00 C ATOM 130 O ILE A 10 0.777 4.947 3.723 1.00 0.00 O ATOM 131 CB ILE A 10 -1.690 3.411 3.041 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.486 4.727 2.813 1.00 0.00 C ATOM 133 CG2 ILE A 10 -1.587 3.114 4.561 1.00 0.00 C ATOM 134 CD1 ILE A 10 -3.011 4.917 1.382 1.00 0.00 C ATOM 0 H ILE A 10 0.928 1.881 3.084 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.667 3.613 1.240 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.249 2.585 2.603 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.331 4.749 3.502 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.846 5.572 3.066 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.576 3.185 5.014 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.192 2.109 4.709 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.921 3.839 5.029 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.553 5.860 1.316 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.173 4.931 0.686 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.680 4.095 1.128 1.00 0.00 H new ATOM 146 N GLU A 11 1.734 4.607 1.703 1.00 0.00 N ATOM 147 CA GLU A 11 2.870 5.545 1.929 1.00 0.00 C ATOM 148 C GLU A 11 2.612 6.908 1.188 1.00 0.00 C ATOM 149 O GLU A 11 3.401 7.315 0.329 1.00 0.00 O ATOM 150 CB GLU A 11 4.216 4.866 1.514 1.00 0.00 C ATOM 151 CG GLU A 11 4.550 3.408 1.936 1.00 0.00 C ATOM 152 CD GLU A 11 4.311 3.029 3.421 1.00 0.00 C ATOM 153 OE1 GLU A 11 4.755 3.783 4.294 1.00 0.00 O ATOM 0 H GLU A 11 1.746 4.159 0.787 1.00 0.00 H new ATOM 0 HA GLU A 11 2.948 5.780 2.990 1.00 0.00 H new ATOM 0 HB2 GLU A 11 4.267 4.901 0.426 1.00 0.00 H new ATOM 0 HB3 GLU A 11 5.020 5.498 1.891 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.960 2.733 1.316 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.598 3.220 1.704 1.00 0.00 H new ATOM 160 N THR A 12 1.503 7.616 1.507 1.00 0.00 N ATOM 161 CA THR A 12 1.137 8.915 0.864 1.00 0.00 C ATOM 162 C THR A 12 0.386 9.789 1.914 1.00 0.00 C ATOM 163 O THR A 12 0.962 10.779 2.375 1.00 0.00 O ATOM 164 CB THR A 12 0.379 8.709 -0.491 1.00 0.00 C ATOM 165 OG1 THR A 12 1.194 7.985 -1.407 1.00 0.00 O ATOM 166 CG2 THR A 12 -0.024 10.009 -1.208 1.00 0.00 C ATOM 0 H THR A 12 0.834 7.310 2.214 1.00 0.00 H new ATOM 0 HA THR A 12 2.032 9.461 0.568 1.00 0.00 H new ATOM 0 HB THR A 12 -0.529 8.174 -0.212 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.709 7.861 -2.249 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.543 9.767 -2.136 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.684 10.590 -0.564 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.869 10.592 -1.433 1.00 0.00 H new