USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 58 hydrogens (12 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 NoAdj-H: A 3 DTR HN2 : A 3 DTR N : A 2 ARG C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ -156:sc= 0.203! (180deg=-0.341!) USER MOD Single : A 4 THR OG1 : rot 51:sc= 0.368 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.395 -0.462 -0.852 1.00 0.00 N ATOM 2 CA CYS A 1 2.076 -1.065 -1.190 1.00 0.00 C ATOM 3 C CYS A 1 2.267 -2.134 -2.260 1.00 0.00 C ATOM 4 O CYS A 1 3.312 -2.197 -2.909 1.00 0.00 O ATOM 5 CB CYS A 1 1.136 0.026 -1.706 1.00 0.00 C ATOM 6 SG CYS A 1 1.708 0.606 -3.323 1.00 0.00 S ATOM 0 H1 CYS A 1 3.357 -0.058 0.106 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.132 -1.195 -0.890 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.619 0.289 -1.536 1.00 0.00 H new ATOM 0 HA CYS A 1 1.642 -1.522 -0.301 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.121 -0.363 -1.786 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.105 0.857 -1.001 1.00 0.00 H new ATOM 13 N ARG A 2 1.252 -2.972 -2.439 1.00 0.00 N ATOM 14 CA ARG A 2 1.317 -4.034 -3.431 1.00 0.00 C ATOM 15 C ARG A 2 0.837 -3.541 -4.789 1.00 0.00 C ATOM 16 O ARG A 2 0.854 -2.344 -5.071 1.00 0.00 O ATOM 17 CB ARG A 2 0.459 -5.211 -2.981 1.00 0.00 C ATOM 18 CG ARG A 2 1.046 -6.511 -3.535 1.00 0.00 C ATOM 19 CD ARG A 2 2.038 -7.106 -2.534 1.00 0.00 C ATOM 20 NE ARG A 2 1.348 -7.994 -1.604 1.00 0.00 N ATOM 21 CZ ARG A 2 1.917 -8.370 -0.464 1.00 0.00 C ATOM 22 NH1 ARG A 2 1.280 -9.165 0.352 1.00 0.00 N ATOM 23 NH2 ARG A 2 3.112 -7.945 -0.159 1.00 0.00 N ATOM 0 H ARG A 2 0.379 -2.936 -1.912 1.00 0.00 H new ATOM 0 HA ARG A 2 2.355 -4.351 -3.527 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.421 -5.252 -1.892 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.565 -5.083 -3.332 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.247 -7.224 -3.735 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.546 -6.318 -4.484 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.815 -7.657 -3.065 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.534 -6.306 -1.984 1.00 0.00 H new ATOM 0 HE ARG A 2 0.413 -8.332 -1.833 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.345 -9.497 0.114 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.717 -9.454 1.227 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.610 -7.323 -0.796 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.548 -8.234 0.717 1.00 0.00 H new HETATM 37 N DTR A 3 0.418 -4.480 -5.628 1.00 0.00 N HETATM 38 CA DTR A 3 -0.057 -4.148 -6.961 1.00 0.00 C HETATM 39 CB DTR A 3 -0.443 -5.427 -7.707 1.00 0.00 C HETATM 40 CG DTR A 3 0.197 -6.600 -7.034 1.00 0.00 C HETATM 41 CD1 DTR A 3 -0.435 -7.460 -6.204 1.00 0.00 C HETATM 42 NE1 DTR A 3 0.471 -8.412 -5.772 1.00 0.00 N HETATM 43 CE2 DTR A 3 1.726 -8.202 -6.306 1.00 0.00 C HETATM 44 CZ2 DTR A 3 2.952 -8.859 -6.188 1.00 0.00 C HETATM 45 CH2 DTR A 3 4.061 -8.376 -6.881 1.00 0.00 C HETATM 46 CZ3 DTR A 3 3.939 -7.240 -7.689 1.00 0.00 C HETATM 47 CE3 DTR A 3 2.705 -6.580 -7.807 1.00 0.00 C HETATM 48 CD2 DTR A 3 1.578 -7.052 -7.116 1.00 0.00 C HETATM 49 C DTR A 3 1.031 -3.410 -7.733 1.00 0.00 C HETATM 50 O DTR A 3 0.819 -2.969 -8.862 1.00 0.00 O HETATM 0 HZ3 DTR A 3 4.808 -6.865 -8.230 1.00 0.00 H new HETATM 0 HZ2 DTR A 3 3.042 -9.744 -5.558 1.00 0.00 H new HETATM 0 HH2 DTR A 3 5.022 -8.883 -6.794 1.00 0.00 H new HETATM 0 HE3 DTR A 3 2.622 -5.696 -8.439 1.00 0.00 H new HETATM 0 HE1 DTR A 3 0.240 -9.176 -5.137 1.00 0.00 H new HETATM 0 HD1 DTR A 3 -1.487 -7.411 -5.921 1.00 0.00 H new HETATM 0 HB3 DTR A 3 -1.527 -5.544 -7.716 1.00 0.00 H new HETATM 0 HB2 DTR A 3 -0.120 -5.368 -8.746 1.00 0.00 H new HETATM 0 HA DTR A 3 -0.932 -3.504 -6.876 1.00 0.00 H new HETATM 0 H DTR A 3 0.452 -5.454 -5.326 1.00 0.00 H new ATOM 61 N THR A 4 2.199 -3.290 -7.108 1.00 0.00 N ATOM 62 CA THR A 4 3.336 -2.611 -7.719 1.00 0.00 C ATOM 63 C THR A 4 4.630 -3.033 -7.006 1.00 0.00 C ATOM 64 O THR A 4 4.801 -2.728 -5.825 1.00 0.00 O ATOM 65 CB THR A 4 3.165 -1.095 -7.587 1.00 0.00 C ATOM 66 OG1 THR A 4 2.142 -0.817 -6.641 1.00 0.00 O ATOM 67 CG2 THR A 4 2.784 -0.495 -8.941 1.00 0.00 C ATOM 0 H THR A 4 2.383 -3.656 -6.174 1.00 0.00 H new ATOM 0 HA THR A 4 3.389 -2.883 -8.773 1.00 0.00 H new ATOM 0 HB THR A 4 4.104 -0.655 -7.252 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.313 -1.320 -5.817 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.664 0.584 -8.840 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.569 -0.706 -9.667 1.00 0.00 H new ATOM 0 HG23 THR A 4 1.847 -0.934 -9.283 1.00 0.00 H new ATOM 75 N PRO A 5 5.540 -3.726 -7.662 1.00 0.00 N ATOM 76 CA PRO A 5 6.805 -4.167 -7.012 1.00 0.00 C ATOM 77 C PRO A 5 7.825 -3.036 -6.910 1.00 0.00 C ATOM 78 O PRO A 5 9.021 -3.278 -6.745 1.00 0.00 O ATOM 79 CB PRO A 5 7.311 -5.283 -7.922 1.00 0.00 C ATOM 80 CG PRO A 5 6.764 -4.972 -9.276 1.00 0.00 C ATOM 81 CD PRO A 5 5.479 -4.161 -9.071 1.00 0.00 C ATOM 0 HA PRO A 5 6.645 -4.493 -5.984 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.400 -5.314 -7.936 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.969 -6.258 -7.575 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.487 -4.405 -9.862 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.556 -5.889 -9.827 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.435 -3.308 -9.749 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.593 -4.766 -9.262 1.00 0.00 H new ATOM 89 N VAL A 6 7.338 -1.802 -7.011 1.00 0.00 N ATOM 90 CA VAL A 6 8.204 -0.630 -6.930 1.00 0.00 C ATOM 91 C VAL A 6 7.735 0.305 -5.820 1.00 0.00 C ATOM 92 O VAL A 6 8.502 1.129 -5.323 1.00 0.00 O ATOM 93 CB VAL A 6 8.197 0.116 -8.264 1.00 0.00 C ATOM 94 CG1 VAL A 6 6.764 0.518 -8.616 1.00 0.00 C ATOM 95 CG2 VAL A 6 9.065 1.371 -8.149 1.00 0.00 C ATOM 0 H VAL A 6 6.350 -1.588 -7.149 1.00 0.00 H new ATOM 0 HA VAL A 6 9.217 -0.964 -6.706 1.00 0.00 H new ATOM 0 HB VAL A 6 8.595 -0.532 -9.045 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.759 1.050 -9.567 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.145 -0.375 -8.696 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.366 1.166 -7.835 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.061 1.904 -9.100 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.667 2.019 -7.368 1.00 0.00 H new ATOM 0 HG23 VAL A 6 10.086 1.085 -7.897 1.00 0.00 H new ATOM 105 N CYS A 7 6.468 0.171 -5.435 1.00 0.00 N ATOM 106 CA CYS A 7 5.907 1.010 -4.382 1.00 0.00 C ATOM 107 C CYS A 7 6.177 0.401 -3.010 1.00 0.00 C ATOM 108 O CYS A 7 6.205 -0.821 -2.863 1.00 0.00 O ATOM 109 CB CYS A 7 4.398 1.164 -4.586 1.00 0.00 C ATOM 110 SG CYS A 7 3.579 1.285 -2.977 1.00 0.00 S ATOM 0 H CYS A 7 5.816 -0.505 -5.833 1.00 0.00 H new ATOM 0 HA CYS A 7 6.383 1.990 -4.432 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.190 2.054 -5.180 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.007 0.312 -5.142 1.00 0.00 H new HETATM 115 N NH2 A 8 6.379 1.187 -1.988 1.00 0.00 N TER 118 NH2 A 8