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 5.947 6.530 5.655 1.00 0.00 N ATOM 27 CA TRP A 3 4.828 6.834 6.603 1.00 0.00 C ATOM 28 C TRP A 3 4.134 5.621 7.293 1.00 0.00 C ATOM 29 O TRP A 3 3.738 5.715 8.458 1.00 0.00 O ATOM 30 CB TRP A 3 3.805 7.778 5.910 1.00 0.00 C ATOM 31 CG TRP A 3 4.353 9.166 5.540 1.00 0.00 C ATOM 32 CD1 TRP A 3 4.636 9.642 4.241 1.00 0.00 C ATOM 33 CD2 TRP A 3 4.704 10.194 6.393 1.00 0.00 C ATOM 34 NE1 TRP A 3 5.144 10.954 4.264 1.00 0.00 N ATOM 35 CE2 TRP A 3 5.179 11.275 5.612 1.00 0.00 C ATOM 36 CE3 TRP A 3 4.690 10.277 7.807 1.00 0.00 C ATOM 37 CZ2 TRP A 3 5.633 12.459 6.243 1.00 0.00 C ATOM 38 CZ3 TRP A 3 5.138 11.455 8.407 1.00 0.00 C ATOM 39 CH2 TRP A 3 5.601 12.530 7.638 1.00 0.00 C ATOM 0 HA TRP A 3 5.302 7.332 7.449 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.442 7.293 5.004 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.946 7.906 6.569 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.481 9.068 3.339 1.00 0.00 H new ATOM 0 HE1 TRP A 3 5.422 11.534 3.472 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.341 9.449 8.406 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 5.997 13.290 5.657 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 5.127 11.539 9.484 1.00 0.00 H new ATOM 0 HH2 TRP A 3 5.939 13.429 8.132 1.00 0.00 H new ATOM 50 N GLY A 4 3.975 4.516 6.567 1.00 0.00 N ATOM 51 CA GLY A 4 3.358 3.277 7.070 1.00 0.00 C ATOM 52 C GLY A 4 3.308 2.222 5.953 1.00 0.00 C ATOM 53 O GLY A 4 2.234 1.970 5.402 1.00 0.00 O ATOM 0 H GLY A 4 4.275 4.449 5.594 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.928 2.895 7.917 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.351 3.484 7.431 1.00 0.00 H new ATOM 68 N SER A 6 3.955 -1.680 5.307 1.00 0.00 N ATOM 69 CA SER A 6 4.116 -3.057 5.869 1.00 0.00 C ATOM 70 C SER A 6 2.751 -3.786 5.707 1.00 0.00 C ATOM 71 O SER A 6 1.802 -3.458 6.431 1.00 0.00 O ATOM 72 CB SER A 6 4.576 -3.076 7.353 1.00 0.00 C ATOM 73 OG SER A 6 4.783 -4.410 7.805 1.00 0.00 O ATOM 0 HA SER A 6 4.910 -3.564 5.321 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.498 -2.505 7.459 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.826 -2.589 7.976 1.00 0.00 H new ATOM 0 HG SER A 6 5.074 -4.397 8.741 1.00 0.00 H new ATOM 79 N GLY A 7 2.636 -4.765 4.779 1.00 0.00 N ATOM 80 CA GLY A 7 1.359 -5.494 4.539 1.00 0.00 C ATOM 81 C GLY A 7 0.379 -4.662 3.682 1.00 0.00 C ATOM 82 O GLY A 7 0.240 -4.879 2.475 1.00 0.00 O ATOM 0 H GLY A 7 3.406 -5.070 4.184 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.568 -6.439 4.038 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.893 -5.735 5.494 1.00 0.00 H new ATOM 86 N LYS A 8 -0.293 -3.713 4.355 1.00 0.00 N ATOM 87 CA LYS A 8 -1.223 -2.746 3.735 1.00 0.00 C ATOM 88 C LYS A 8 -0.316 -1.512 3.454 1.00 0.00 C ATOM 89 O LYS A 8 -0.007 -0.715 4.348 1.00 0.00 O ATOM 90 CB LYS A 8 -2.373 -2.477 4.738 1.00 0.00 C ATOM 91 CG LYS A 8 -3.467 -1.516 4.220 1.00 0.00 C ATOM 92 CD LYS A 8 -4.518 -1.134 5.283 1.00 0.00 C ATOM 93 CE LYS A 8 -5.447 -2.287 5.709 1.00 0.00 C ATOM 94 NZ LYS A 8 -6.476 -1.816 6.660 1.00 0.00 N ATOM 0 H LYS A 8 -0.206 -3.592 5.364 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.710 -3.070 2.815 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.838 -3.427 5.001 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.950 -2.065 5.654 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.993 -0.607 3.849 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.973 -1.980 3.373 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.002 -0.755 6.165 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.128 -0.318 4.895 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.928 -2.714 4.829 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.859 -3.082 6.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.088 -2.612 6.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.014 -1.430 7.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.050 -1.074 6.211 1.00 0.00 H new ATOM 108 N LEU A 9 0.123 -1.404 2.192 1.00 0.00 N ATOM 109 CA LEU A 9 1.039 -0.325 1.735 1.00 0.00 C ATOM 110 C LEU A 9 0.334 1.061 1.635 1.00 0.00 C ATOM 111 O LEU A 9 -0.362 1.358 0.658 1.00 0.00 O ATOM 112 CB LEU A 9 1.721 -0.723 0.389 1.00 0.00 C ATOM 113 CG LEU A 9 2.760 -1.886 0.397 1.00 0.00 C ATOM 114 CD1 LEU A 9 3.155 -2.256 -1.045 1.00 0.00 C ATOM 115 CD2 LEU A 9 4.027 -1.560 1.210 1.00 0.00 C ATOM 0 H LEU A 9 -0.141 -2.056 1.453 1.00 0.00 H new ATOM 0 HA LEU A 9 1.813 -0.213 2.494 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.933 -0.987 -0.316 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.218 0.163 -0.005 1.00 0.00 H new ATOM 0 HG LEU A 9 2.274 -2.731 0.884 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.881 -3.069 -1.026 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.269 -2.573 -1.595 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.595 -1.388 -1.536 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.710 -2.409 1.176 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.517 -0.684 0.785 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.753 -1.356 2.245 1.00 0.00 H new ATOM 127 N ILE A 10 0.532 1.890 2.676 1.00 0.00 N ATOM 128 CA ILE A 10 -0.031 3.266 2.762 1.00 0.00 C ATOM 129 C ILE A 10 1.171 4.218 3.065 1.00 0.00 C ATOM 130 O ILE A 10 1.384 4.660 4.199 1.00 0.00 O ATOM 131 CB ILE A 10 -1.275 3.321 3.725 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.044 4.672 3.671 1.00 0.00 C ATOM 133 CG2 ILE A 10 -0.997 2.943 5.204 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.780 4.942 2.350 1.00 0.00 C ATOM 0 H ILE A 10 1.089 1.630 3.490 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.476 3.615 1.830 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.909 2.534 3.316 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.768 4.694 4.485 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.338 5.483 3.850 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.921 3.014 5.778 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.617 1.923 5.254 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.257 3.626 5.621 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.286 5.906 2.406 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.062 4.957 1.530 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.514 4.156 2.175 1.00 0.00 H new ATOM 146 N GLU A 11 1.953 4.541 2.015 1.00 0.00 N ATOM 147 CA GLU A 11 3.155 5.420 2.122 1.00 0.00 C ATOM 148 C GLU A 11 2.842 6.951 1.929 1.00 0.00 C ATOM 149 O GLU A 11 3.555 7.667 1.221 1.00 0.00 O ATOM 150 CB GLU A 11 4.226 4.820 1.143 1.00 0.00 C ATOM 151 CG GLU A 11 5.595 4.473 1.774 1.00 0.00 C ATOM 152 CD GLU A 11 5.588 3.405 2.892 1.00 0.00 C ATOM 153 OE1 GLU A 11 5.768 3.774 4.053 1.00 0.00 O ATOM 0 H GLU A 11 1.777 4.205 1.068 1.00 0.00 H new ATOM 0 HA GLU A 11 3.554 5.418 3.136 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.814 3.916 0.694 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.390 5.531 0.334 1.00 0.00 H new ATOM 0 HG2 GLU A 11 6.260 4.132 0.980 1.00 0.00 H new ATOM 0 HG3 GLU A 11 6.026 5.389 2.179 1.00 0.00 H new ATOM 160 N THR A 12 1.783 7.454 2.600 1.00 0.00 N ATOM 161 CA THR A 12 1.332 8.874 2.546 1.00 0.00 C ATOM 162 C THR A 12 0.706 9.174 3.946 1.00 0.00 C ATOM 163 O THR A 12 1.335 9.873 4.746 1.00 0.00 O ATOM 164 CB THR A 12 0.409 9.175 1.319 1.00 0.00 C ATOM 165 OG1 THR A 12 1.066 8.835 0.101 1.00 0.00 O ATOM 166 CG2 THR A 12 -0.005 10.652 1.199 1.00 0.00 C ATOM 0 H THR A 12 1.202 6.878 3.209 1.00 0.00 H new ATOM 0 HA THR A 12 2.161 9.559 2.368 1.00 0.00 H new ATOM 0 HB THR A 12 -0.483 8.572 1.488 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.474 9.028 -0.655 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.643 10.781 0.325 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.551 10.951 2.094 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.885 11.272 1.093 1.00 0.00 H new