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 6.358 6.423 4.075 1.00 0.00 N ATOM 27 CA TRP A 3 5.786 6.850 5.382 1.00 0.00 C ATOM 28 C TRP A 3 4.924 5.691 5.959 1.00 0.00 C ATOM 29 O TRP A 3 3.690 5.707 5.902 1.00 0.00 O ATOM 30 CB TRP A 3 5.006 8.191 5.239 1.00 0.00 C ATOM 31 CG TRP A 3 5.817 9.437 5.604 1.00 0.00 C ATOM 32 CD1 TRP A 3 6.768 10.075 4.786 1.00 0.00 C ATOM 33 CD2 TRP A 3 5.790 10.164 6.781 1.00 0.00 C ATOM 34 NE1 TRP A 3 7.331 11.202 5.418 1.00 0.00 N ATOM 35 CE2 TRP A 3 6.706 11.237 6.654 1.00 0.00 C ATOM 36 CE3 TRP A 3 5.056 9.984 7.982 1.00 0.00 C ATOM 37 CZ2 TRP A 3 6.885 12.146 7.725 1.00 0.00 C ATOM 38 CZ3 TRP A 3 5.245 10.895 9.021 1.00 0.00 C ATOM 39 CH2 TRP A 3 6.145 11.961 8.895 1.00 0.00 C ATOM 0 HA TRP A 3 6.585 7.054 6.095 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.659 8.287 4.210 1.00 0.00 H new ATOM 0 HB3 TRP A 3 4.120 8.151 5.872 1.00 0.00 H new ATOM 0 HD1 TRP A 3 7.034 9.741 3.794 1.00 0.00 H new ATOM 0 HE1 TRP A 3 8.035 11.843 5.051 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.366 9.160 8.089 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 7.581 12.967 7.639 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 4.688 10.777 9.939 1.00 0.00 H new ATOM 0 HH2 TRP A 3 6.269 12.651 9.716 1.00 0.00 H new ATOM 50 N GLY A 4 5.616 4.680 6.513 1.00 0.00 N ATOM 51 CA GLY A 4 4.975 3.497 7.134 1.00 0.00 C ATOM 52 C GLY A 4 4.214 2.544 6.190 1.00 0.00 C ATOM 53 O GLY A 4 2.995 2.672 6.050 1.00 0.00 O ATOM 0 H GLY A 4 6.635 4.656 6.545 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.746 2.923 7.647 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.279 3.848 7.896 1.00 0.00 H new ATOM 68 N SER A 6 3.853 -1.708 5.468 1.00 0.00 N ATOM 69 CA SER A 6 4.132 -3.104 5.918 1.00 0.00 C ATOM 70 C SER A 6 2.791 -3.876 5.784 1.00 0.00 C ATOM 71 O SER A 6 1.876 -3.666 6.589 1.00 0.00 O ATOM 72 CB SER A 6 4.673 -3.179 7.370 1.00 0.00 C ATOM 73 OG SER A 6 6.011 -2.700 7.449 1.00 0.00 O ATOM 0 HA SER A 6 4.919 -3.541 5.303 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.034 -2.591 8.029 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.632 -4.210 7.723 1.00 0.00 H new ATOM 0 HG SER A 6 6.325 -2.758 8.376 1.00 0.00 H new ATOM 79 N GLY A 7 2.662 -4.758 4.767 1.00 0.00 N ATOM 80 CA GLY A 7 1.401 -5.514 4.527 1.00 0.00 C ATOM 81 C GLY A 7 0.410 -4.672 3.690 1.00 0.00 C ATOM 82 O GLY A 7 0.230 -4.907 2.493 1.00 0.00 O ATOM 0 H GLY A 7 3.406 -4.966 4.101 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.623 -6.446 4.007 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.944 -5.781 5.480 1.00 0.00 H new ATOM 86 N LYS A 8 -0.226 -3.695 4.361 1.00 0.00 N ATOM 87 CA LYS A 8 -1.158 -2.729 3.746 1.00 0.00 C ATOM 88 C LYS A 8 -0.275 -1.490 3.420 1.00 0.00 C ATOM 89 O LYS A 8 0.046 -0.677 4.294 1.00 0.00 O ATOM 90 CB LYS A 8 -2.308 -2.447 4.751 1.00 0.00 C ATOM 91 CG LYS A 8 -3.353 -1.375 4.360 1.00 0.00 C ATOM 92 CD LYS A 8 -4.205 -1.673 3.107 1.00 0.00 C ATOM 93 CE LYS A 8 -3.640 -1.093 1.795 1.00 0.00 C ATOM 94 NZ LYS A 8 -4.568 -1.317 0.668 1.00 0.00 N ATOM 0 H LYS A 8 -0.105 -3.551 5.364 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.647 -3.074 2.835 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.837 -3.383 4.928 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.860 -2.150 5.699 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.026 -1.230 5.205 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.832 -0.431 4.202 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.303 -2.753 2.999 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.208 -1.276 3.263 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.460 -0.025 1.914 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.678 -1.555 1.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.161 -0.916 -0.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.719 -2.338 0.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.477 -0.855 0.870 1.00 0.00 H new ATOM 108 N LEU A 9 0.120 -1.385 2.141 1.00 0.00 N ATOM 109 CA LEU A 9 0.985 -0.285 1.636 1.00 0.00 C ATOM 110 C LEU A 9 0.213 1.072 1.614 1.00 0.00 C ATOM 111 O LEU A 9 -0.644 1.308 0.756 1.00 0.00 O ATOM 112 CB LEU A 9 1.565 -0.634 0.230 1.00 0.00 C ATOM 113 CG LEU A 9 2.792 -1.594 0.167 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.474 -3.059 0.521 1.00 0.00 C ATOM 115 CD2 LEU A 9 3.458 -1.539 -1.224 1.00 0.00 C ATOM 0 H LEU A 9 -0.147 -2.056 1.421 1.00 0.00 H new ATOM 0 HA LEU A 9 1.824 -0.173 2.322 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.764 -1.075 -0.363 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.845 0.300 -0.258 1.00 0.00 H new ATOM 0 HG LEU A 9 3.475 -1.230 0.934 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.384 -3.656 0.452 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.082 -3.111 1.537 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.731 -3.448 -0.175 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.312 -2.216 -1.246 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.737 -1.839 -1.985 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.796 -0.523 -1.426 1.00 0.00 H new ATOM 127 N ILE A 10 0.536 1.937 2.590 1.00 0.00 N ATOM 128 CA ILE A 10 -0.078 3.281 2.745 1.00 0.00 C ATOM 129 C ILE A 10 1.080 4.252 3.135 1.00 0.00 C ATOM 130 O ILE A 10 1.308 4.530 4.316 1.00 0.00 O ATOM 131 CB ILE A 10 -1.328 3.230 3.705 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.129 4.561 3.766 1.00 0.00 C ATOM 133 CG2 ILE A 10 -1.050 2.741 5.152 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.840 4.947 2.460 1.00 0.00 C ATOM 0 H ILE A 10 1.235 1.728 3.303 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.520 3.665 1.825 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.936 2.466 3.222 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.873 4.485 4.559 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.448 5.366 4.044 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.979 2.746 5.723 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.648 1.728 5.123 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.328 3.405 5.628 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.372 5.888 2.600 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.103 5.061 1.665 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.550 4.166 2.188 1.00 0.00 H new ATOM 146 N GLU A 11 1.811 4.776 2.128 1.00 0.00 N ATOM 147 CA GLU A 11 2.954 5.700 2.365 1.00 0.00 C ATOM 148 C GLU A 11 2.479 7.198 2.399 1.00 0.00 C ATOM 149 O GLU A 11 2.825 7.979 1.506 1.00 0.00 O ATOM 150 CB GLU A 11 4.074 5.452 1.311 1.00 0.00 C ATOM 151 CG GLU A 11 4.622 4.025 1.039 1.00 0.00 C ATOM 152 CD GLU A 11 4.895 3.093 2.252 1.00 0.00 C ATOM 153 OE1 GLU A 11 5.721 3.450 3.095 1.00 0.00 O ATOM 0 H GLU A 11 1.635 4.579 1.143 1.00 0.00 H new ATOM 0 HA GLU A 11 3.378 5.491 3.347 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.707 5.838 0.360 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.925 6.070 1.599 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.914 3.517 0.383 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.554 4.128 0.483 1.00 0.00 H new ATOM 160 N THR A 12 1.693 7.612 3.421 1.00 0.00 N ATOM 161 CA THR A 12 1.180 9.010 3.542 1.00 0.00 C ATOM 162 C THR A 12 1.558 9.551 4.954 1.00 0.00 C ATOM 163 O THR A 12 2.515 10.324 5.059 1.00 0.00 O ATOM 164 CB THR A 12 -0.331 9.095 3.144 1.00 0.00 C ATOM 165 OG1 THR A 12 -0.527 8.574 1.832 1.00 0.00 O ATOM 166 CG2 THR A 12 -0.903 10.524 3.143 1.00 0.00 C ATOM 0 H THR A 12 1.396 6.999 4.180 1.00 0.00 H new ATOM 0 HA THR A 12 1.656 9.680 2.826 1.00 0.00 H new ATOM 0 HB THR A 12 -0.852 8.514 3.905 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.476 8.631 1.596 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.954 10.495 2.857 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.810 10.954 4.140 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.350 11.137 2.431 1.00 0.00 H new