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+ -154:sc= 0.201! (180deg=-0.379!) USER MOD Single : A 4 THR OG1 : rot 50:sc= 0.452 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.394 -0.425 -0.882 1.00 0.00 N ATOM 2 CA CYS A 1 2.077 -1.038 -1.211 1.00 0.00 C ATOM 3 C CYS A 1 2.270 -2.111 -2.276 1.00 0.00 C ATOM 4 O CYS A 1 3.312 -2.173 -2.928 1.00 0.00 O ATOM 5 CB CYS A 1 1.127 0.043 -1.728 1.00 0.00 C ATOM 6 SG CYS A 1 1.693 0.623 -3.347 1.00 0.00 S ATOM 0 H1 CYS A 1 3.369 -0.046 0.086 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.140 -1.146 -0.952 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.594 0.346 -1.550 1.00 0.00 H new ATOM 0 HA CYS A 1 1.650 -1.492 -0.317 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.115 -0.355 -1.806 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.089 0.875 -1.025 1.00 0.00 H new ATOM 13 N ARG A 2 1.258 -2.956 -2.444 1.00 0.00 N ATOM 14 CA ARG A 2 1.325 -4.025 -3.429 1.00 0.00 C ATOM 15 C ARG A 2 0.841 -3.541 -4.790 1.00 0.00 C ATOM 16 O ARG A 2 0.857 -2.345 -5.080 1.00 0.00 O ATOM 17 CB ARG A 2 0.471 -5.202 -2.973 1.00 0.00 C ATOM 18 CG ARG A 2 1.061 -6.503 -3.519 1.00 0.00 C ATOM 19 CD ARG A 2 2.056 -7.089 -2.516 1.00 0.00 C ATOM 20 NE ARG A 2 1.370 -7.972 -1.581 1.00 0.00 N ATOM 21 CZ ARG A 2 1.942 -8.342 -0.439 1.00 0.00 C ATOM 22 NH1 ARG A 2 1.309 -9.132 0.383 1.00 0.00 N ATOM 23 NH2 ARG A 2 3.139 -7.914 -0.140 1.00 0.00 N ATOM 0 H ARG A 2 0.388 -2.921 -1.914 1.00 0.00 H new ATOM 0 HA ARG A 2 2.364 -4.340 -3.522 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.432 -5.237 -1.884 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.553 -5.079 -3.324 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.263 -7.220 -3.713 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.559 -6.315 -4.470 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.833 -7.641 -3.044 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.550 -6.285 -1.971 1.00 0.00 H new ATOM 0 HE ARG A 2 0.435 -8.312 -1.807 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.374 -9.467 0.150 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.749 -9.415 1.259 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.635 -7.296 -0.782 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.578 -8.198 0.736 1.00 0.00 H new HETATM 37 N DTR A 3 0.421 -4.484 -5.624 1.00 0.00 N HETATM 38 CA DTR A 3 -0.056 -4.162 -6.957 1.00 0.00 C HETATM 39 CB DTR A 3 -0.432 -5.446 -7.698 1.00 0.00 C HETATM 40 CG DTR A 3 0.211 -6.612 -7.019 1.00 0.00 C HETATM 41 CD1 DTR A 3 -0.418 -7.470 -6.184 1.00 0.00 C HETATM 42 NE1 DTR A 3 0.493 -8.416 -5.746 1.00 0.00 N HETATM 43 CE2 DTR A 3 1.747 -8.205 -6.282 1.00 0.00 C HETATM 44 CZ2 DTR A 3 2.976 -8.856 -6.161 1.00 0.00 C HETATM 45 CH2 DTR A 3 4.083 -8.371 -6.858 1.00 0.00 C HETATM 46 CZ3 DTR A 3 3.954 -7.241 -7.672 1.00 0.00 C HETATM 47 CE3 DTR A 3 2.719 -6.586 -7.794 1.00 0.00 C HETATM 48 CD2 DTR A 3 1.594 -7.060 -7.098 1.00 0.00 C HETATM 49 C DTR A 3 1.027 -3.419 -7.732 1.00 0.00 C HETATM 50 O DTR A 3 0.808 -2.973 -8.857 1.00 0.00 O HETATM 0 HZ3 DTR A 3 4.821 -6.866 -8.216 1.00 0.00 H new HETATM 0 HZ2 DTR A 3 3.070 -9.737 -5.526 1.00 0.00 H new HETATM 0 HH2 DTR A 3 5.047 -8.872 -6.768 1.00 0.00 H new HETATM 0 HE3 DTR A 3 2.632 -5.706 -8.431 1.00 0.00 H new HETATM 0 HE1 DTR A 3 0.265 -9.176 -5.105 1.00 0.00 H new HETATM 0 HD1 DTR A 3 -1.470 -7.424 -5.902 1.00 0.00 H new HETATM 0 HB3 DTR A 3 -1.515 -5.569 -7.710 1.00 0.00 H new HETATM 0 HB2 DTR A 3 -0.106 -5.389 -8.737 1.00 0.00 H new HETATM 0 HA DTR A 3 -0.936 -3.525 -6.874 1.00 0.00 H new HETATM 0 H DTR A 3 0.462 -5.456 -5.318 1.00 0.00 H new ATOM 61 N THR A 4 2.198 -3.300 -7.111 1.00 0.00 N ATOM 62 CA THR A 4 3.330 -2.617 -7.725 1.00 0.00 C ATOM 63 C THR A 4 4.627 -3.029 -7.010 1.00 0.00 C ATOM 64 O THR A 4 4.798 -2.717 -5.831 1.00 0.00 O ATOM 65 CB THR A 4 3.150 -1.101 -7.597 1.00 0.00 C ATOM 66 OG1 THR A 4 2.112 -0.828 -6.667 1.00 0.00 O ATOM 67 CG2 THR A 4 2.787 -0.507 -8.958 1.00 0.00 C ATOM 0 H THR A 4 2.386 -3.670 -6.179 1.00 0.00 H new ATOM 0 HA THR A 4 3.385 -2.892 -8.778 1.00 0.00 H new ATOM 0 HB THR A 4 4.081 -0.654 -7.248 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.267 -1.338 -5.845 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.660 0.571 -8.862 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.585 -0.716 -9.671 1.00 0.00 H new ATOM 0 HG23 THR A 4 1.857 -0.952 -9.313 1.00 0.00 H new ATOM 75 N PRO A 5 5.540 -3.720 -7.663 1.00 0.00 N ATOM 76 CA PRO A 5 6.808 -4.152 -7.012 1.00 0.00 C ATOM 77 C PRO A 5 7.824 -3.016 -6.919 1.00 0.00 C ATOM 78 O PRO A 5 9.021 -3.253 -6.759 1.00 0.00 O ATOM 79 CB PRO A 5 7.318 -5.270 -7.916 1.00 0.00 C ATOM 80 CG PRO A 5 6.769 -4.970 -9.272 1.00 0.00 C ATOM 81 CD PRO A 5 5.481 -4.163 -9.070 1.00 0.00 C ATOM 0 HA PRO A 5 6.650 -4.472 -5.982 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.408 -5.296 -7.931 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.981 -6.245 -7.563 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.489 -4.404 -9.862 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.564 -5.892 -9.817 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.433 -3.314 -9.752 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.597 -4.772 -9.258 1.00 0.00 H new ATOM 89 N VAL A 6 7.331 -1.785 -7.019 1.00 0.00 N ATOM 90 CA VAL A 6 8.196 -0.610 -6.946 1.00 0.00 C ATOM 91 C VAL A 6 7.696 0.355 -5.875 1.00 0.00 C ATOM 92 O VAL A 6 8.388 1.306 -5.510 1.00 0.00 O ATOM 93 CB VAL A 6 8.226 0.099 -8.300 1.00 0.00 C ATOM 94 CG1 VAL A 6 6.811 0.542 -8.676 1.00 0.00 C ATOM 95 CG2 VAL A 6 9.135 1.327 -8.210 1.00 0.00 C ATOM 0 H VAL A 6 6.342 -1.575 -7.150 1.00 0.00 H new ATOM 0 HA VAL A 6 9.203 -0.936 -6.685 1.00 0.00 H new ATOM 0 HB VAL A 6 8.607 -0.584 -9.059 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.832 1.048 -9.641 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.161 -0.331 -8.738 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.430 1.225 -7.917 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.158 1.834 -9.175 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.752 2.009 -7.451 1.00 0.00 H new ATOM 0 HG23 VAL A 6 10.144 1.014 -7.941 1.00 0.00 H new ATOM 105 N CYS A 7 6.489 0.105 -5.375 1.00 0.00 N ATOM 106 CA CYS A 7 5.908 0.959 -4.346 1.00 0.00 C ATOM 107 C CYS A 7 6.141 0.364 -2.961 1.00 0.00 C ATOM 108 O CYS A 7 6.220 -0.854 -2.809 1.00 0.00 O ATOM 109 CB CYS A 7 4.406 1.120 -4.588 1.00 0.00 C ATOM 110 SG CYS A 7 3.555 1.327 -3.004 1.00 0.00 S ATOM 0 H CYS A 7 5.899 -0.676 -5.663 1.00 0.00 H new ATOM 0 HA CYS A 7 6.391 1.935 -4.395 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.221 1.983 -5.227 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.016 0.247 -5.111 1.00 0.00 H new HETATM 115 N NH2 A 8 6.255 1.160 -1.932 1.00 0.00 N TER 118 NH2 A 8