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 30:sc= 0.00426 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 6.100 7.099 5.980 1.00 0.00 N ATOM 27 CA TRP A 3 6.822 6.375 4.883 1.00 0.00 C ATOM 28 C TRP A 3 7.584 5.109 5.405 1.00 0.00 C ATOM 29 O TRP A 3 8.772 4.896 5.145 1.00 0.00 O ATOM 30 CB TRP A 3 7.715 7.369 4.086 1.00 0.00 C ATOM 31 CG TRP A 3 7.011 8.646 3.582 1.00 0.00 C ATOM 32 CD1 TRP A 3 5.984 8.703 2.622 1.00 0.00 C ATOM 33 CD2 TRP A 3 7.047 9.903 4.156 1.00 0.00 C ATOM 34 NE1 TRP A 3 5.428 9.993 2.519 1.00 0.00 N ATOM 35 CE2 TRP A 3 6.097 10.719 3.491 1.00 0.00 C ATOM 36 CE3 TRP A 3 7.711 10.372 5.316 1.00 0.00 C ATOM 37 CZ2 TRP A 3 5.846 12.033 3.955 1.00 0.00 C ATOM 38 CZ3 TRP A 3 7.456 11.674 5.749 1.00 0.00 C ATOM 39 CH2 TRP A 3 6.543 12.495 5.073 1.00 0.00 C ATOM 0 HA TRP A 3 6.088 5.977 4.182 1.00 0.00 H new ATOM 0 HB2 TRP A 3 8.552 7.664 4.719 1.00 0.00 H new ATOM 0 HB3 TRP A 3 8.134 6.844 3.227 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.660 7.857 2.033 1.00 0.00 H new ATOM 0 HE1 TRP A 3 4.703 10.317 1.879 1.00 0.00 H new ATOM 0 HE3 TRP A 3 8.399 9.736 5.853 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 5.129 12.666 3.454 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 7.970 12.055 6.619 1.00 0.00 H new ATOM 0 HH2 TRP A 3 6.376 13.503 5.423 1.00 0.00 H new ATOM 50 N GLY A 4 6.837 4.258 6.120 1.00 0.00 N ATOM 51 CA GLY A 4 7.309 2.987 6.697 1.00 0.00 C ATOM 52 C GLY A 4 6.048 2.128 6.889 1.00 0.00 C ATOM 53 O GLY A 4 5.395 2.215 7.933 1.00 0.00 O ATOM 0 H GLY A 4 5.854 4.439 6.321 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.021 2.496 6.034 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.819 3.153 7.646 1.00 0.00 H new ATOM 68 N SER A 6 4.362 -1.998 5.942 1.00 0.00 N ATOM 69 CA SER A 6 4.514 -3.404 5.474 1.00 0.00 C ATOM 70 C SER A 6 3.128 -4.103 5.576 1.00 0.00 C ATOM 71 O SER A 6 2.488 -4.079 6.635 1.00 0.00 O ATOM 72 CB SER A 6 5.576 -4.136 6.329 1.00 0.00 C ATOM 73 OG SER A 6 6.870 -3.581 6.116 1.00 0.00 O ATOM 0 HA SER A 6 4.855 -3.428 4.439 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.313 -4.062 7.384 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.584 -5.196 6.076 1.00 0.00 H new ATOM 0 HG SER A 6 6.786 -2.630 5.894 1.00 0.00 H new ATOM 79 N GLY A 7 2.667 -4.736 4.479 1.00 0.00 N ATOM 80 CA GLY A 7 1.345 -5.414 4.441 1.00 0.00 C ATOM 81 C GLY A 7 0.291 -4.508 3.773 1.00 0.00 C ATOM 82 O GLY A 7 -0.065 -4.722 2.612 1.00 0.00 O ATOM 0 H GLY A 7 3.187 -4.795 3.604 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.427 -6.352 3.892 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.029 -5.664 5.454 1.00 0.00 H new ATOM 86 N LYS A 8 -0.196 -3.501 4.522 1.00 0.00 N ATOM 87 CA LYS A 8 -1.177 -2.507 4.022 1.00 0.00 C ATOM 88 C LYS A 8 -0.337 -1.293 3.523 1.00 0.00 C ATOM 89 O LYS A 8 0.019 -0.397 4.297 1.00 0.00 O ATOM 90 CB LYS A 8 -2.161 -2.178 5.175 1.00 0.00 C ATOM 91 CG LYS A 8 -3.317 -1.228 4.783 1.00 0.00 C ATOM 92 CD LYS A 8 -4.216 -0.807 5.963 1.00 0.00 C ATOM 93 CE LYS A 8 -5.126 -1.927 6.506 1.00 0.00 C ATOM 94 NZ LYS A 8 -5.999 -1.423 7.586 1.00 0.00 N ATOM 0 H LYS A 8 0.077 -3.350 5.493 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.794 -2.857 3.194 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.585 -3.109 5.550 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.602 -1.729 5.996 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.897 -0.333 4.323 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.933 -1.716 4.027 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.584 -0.445 6.774 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.840 0.029 5.648 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.737 -2.328 5.697 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.514 -2.748 6.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.602 -2.196 7.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.413 -1.062 8.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.598 -0.656 7.219 1.00 0.00 H new ATOM 108 N LEU A 9 -0.027 -1.294 2.216 1.00 0.00 N ATOM 109 CA LEU A 9 0.796 -0.234 1.577 1.00 0.00 C ATOM 110 C LEU A 9 -0.015 1.070 1.304 1.00 0.00 C ATOM 111 O LEU A 9 -0.734 1.198 0.309 1.00 0.00 O ATOM 112 CB LEU A 9 1.486 -0.776 0.287 1.00 0.00 C ATOM 113 CG LEU A 9 2.785 -1.613 0.478 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.556 -3.016 1.068 1.00 0.00 C ATOM 115 CD2 LEU A 9 3.554 -1.740 -0.853 1.00 0.00 C ATOM 0 H LEU A 9 -0.334 -2.021 1.570 1.00 0.00 H new ATOM 0 HA LEU A 9 1.577 0.044 2.285 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.764 -1.390 -0.251 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.722 0.074 -0.354 1.00 0.00 H new ATOM 0 HG LEU A 9 3.373 -1.059 1.209 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.512 -3.529 1.167 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.089 -2.926 2.049 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.905 -3.587 0.406 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.458 -2.329 -0.696 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.923 -2.234 -1.592 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.825 -0.747 -1.213 1.00 0.00 H new ATOM 127 N ILE A 10 0.132 2.026 2.234 1.00 0.00 N ATOM 128 CA ILE A 10 -0.503 3.370 2.177 1.00 0.00 C ATOM 129 C ILE A 10 0.623 4.339 2.661 1.00 0.00 C ATOM 130 O ILE A 10 0.616 4.809 3.802 1.00 0.00 O ATOM 131 CB ILE A 10 -1.883 3.406 2.936 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.602 4.783 2.873 1.00 0.00 C ATOM 133 CG2 ILE A 10 -1.853 2.915 4.408 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.983 5.250 1.462 1.00 0.00 C ATOM 0 H ILE A 10 0.705 1.893 3.067 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.828 3.682 1.184 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.460 2.677 2.368 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.506 4.732 3.479 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.956 5.535 3.326 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.854 2.982 4.834 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.514 1.880 4.439 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.170 3.538 4.986 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.479 6.219 1.521 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.083 5.339 0.853 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.658 4.524 1.008 1.00 0.00 H new ATOM 146 N GLU A 11 1.591 4.639 1.766 1.00 0.00 N ATOM 147 CA GLU A 11 2.764 5.491 2.101 1.00 0.00 C ATOM 148 C GLU A 11 2.621 6.951 1.564 1.00 0.00 C ATOM 149 O GLU A 11 3.358 7.360 0.659 1.00 0.00 O ATOM 150 CB GLU A 11 4.062 4.773 1.610 1.00 0.00 C ATOM 151 CG GLU A 11 4.313 3.282 1.988 1.00 0.00 C ATOM 152 CD GLU A 11 4.058 2.889 3.470 1.00 0.00 C ATOM 153 OE1 GLU A 11 4.411 3.687 4.344 1.00 0.00 O ATOM 0 H GLU A 11 1.586 4.305 0.802 1.00 0.00 H new ATOM 0 HA GLU A 11 2.824 5.610 3.183 1.00 0.00 H new ATOM 0 HB2 GLU A 11 4.079 4.840 0.522 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.911 5.349 1.978 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.680 2.659 1.356 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.347 3.038 1.743 1.00 0.00 H new ATOM 160 N THR A 12 1.676 7.748 2.113 1.00 0.00 N ATOM 161 CA THR A 12 1.459 9.160 1.684 1.00 0.00 C ATOM 162 C THR A 12 1.257 10.000 2.981 1.00 0.00 C ATOM 163 O THR A 12 2.220 10.617 3.444 1.00 0.00 O ATOM 164 CB THR A 12 0.351 9.272 0.585 1.00 0.00 C ATOM 165 OG1 THR A 12 0.660 8.432 -0.525 1.00 0.00 O ATOM 166 CG2 THR A 12 0.173 10.693 0.022 1.00 0.00 C ATOM 0 H THR A 12 1.048 7.442 2.856 1.00 0.00 H new ATOM 0 HA THR A 12 2.321 9.578 1.164 1.00 0.00 H new ATOM 0 HB THR A 12 -0.569 8.973 1.087 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.044 8.513 -1.202 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.612 10.689 -0.734 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.103 11.372 0.829 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.108 11.026 -0.428 1.00 0.00 H new