USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, 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 Set 1.1: A 4 THR OG1 : rot 123:sc= 1.66 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.588 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 34 N CYS A 3 8.644 -1.637 3.052 1.00 0.00 N ATOM 35 CA CYS A 3 8.676 -0.414 2.254 1.00 0.00 C ATOM 36 C CYS A 3 9.815 0.495 2.705 1.00 0.00 C ATOM 37 O CYS A 3 10.024 0.692 3.904 1.00 0.00 O ATOM 38 CB CYS A 3 7.336 0.322 2.354 1.00 0.00 C ATOM 39 SG CYS A 3 5.885 -0.710 1.945 1.00 0.00 S ATOM 0 HA CYS A 3 8.848 -0.688 1.213 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.220 0.707 3.367 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.356 1.183 1.686 1.00 0.00 H new ATOM 44 N THR A 4 10.555 1.040 1.738 1.00 0.00 N ATOM 45 CA THR A 4 11.682 1.923 2.038 1.00 0.00 C ATOM 46 C THR A 4 11.218 3.220 2.701 1.00 0.00 C ATOM 47 O THR A 4 10.021 3.436 2.905 1.00 0.00 O ATOM 48 CB THR A 4 12.488 2.285 0.774 1.00 0.00 C ATOM 49 OG1 THR A 4 11.688 3.076 -0.112 1.00 0.00 O ATOM 50 CG2 THR A 4 12.967 1.040 0.046 1.00 0.00 C ATOM 0 H THR A 4 10.394 0.886 0.743 1.00 0.00 H new ATOM 0 HA THR A 4 12.321 1.367 2.723 1.00 0.00 H new ATOM 0 HB THR A 4 13.361 2.856 1.091 1.00 0.00 H new ATOM 0 HG1 THR A 4 12.139 3.928 -0.287 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.531 1.331 -0.840 1.00 0.00 H new ATOM 0 HG22 THR A 4 13.606 0.455 0.707 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.108 0.440 -0.252 1.00 0.00 H new ATOM 58 N LYS A 5 12.180 4.083 3.031 1.00 0.00 N ATOM 59 CA LYS A 5 11.882 5.365 3.666 1.00 0.00 C ATOM 60 C LYS A 5 11.905 6.493 2.632 1.00 0.00 C ATOM 61 O LYS A 5 12.399 7.590 2.901 1.00 0.00 O ATOM 62 CB LYS A 5 12.888 5.643 4.792 1.00 0.00 C ATOM 63 CG LYS A 5 13.296 4.395 5.563 1.00 0.00 C ATOM 64 CD LYS A 5 12.085 3.596 6.021 1.00 0.00 C ATOM 65 CE LYS A 5 12.447 2.144 6.298 1.00 0.00 C ATOM 66 NZ LYS A 5 13.330 1.996 7.491 1.00 0.00 N ATOM 0 H LYS A 5 13.173 3.916 2.868 1.00 0.00 H new ATOM 0 HA LYS A 5 10.882 5.318 4.097 1.00 0.00 H new ATOM 0 HB2 LYS A 5 13.779 6.105 4.367 1.00 0.00 H new ATOM 0 HB3 LYS A 5 12.455 6.364 5.486 1.00 0.00 H new ATOM 0 HG2 LYS A 5 13.928 3.769 4.934 1.00 0.00 H new ATOM 0 HG3 LYS A 5 13.892 4.681 6.429 1.00 0.00 H new ATOM 0 HD2 LYS A 5 11.670 4.047 6.922 1.00 0.00 H new ATOM 0 HD3 LYS A 5 11.309 3.639 5.257 1.00 0.00 H new ATOM 0 HE2 LYS A 5 11.535 1.568 6.451 1.00 0.00 H new ATOM 0 HE3 LYS A 5 12.947 1.724 5.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 13.549 0.990 7.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 14.213 2.523 7.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 12.845 2.372 8.331 1.00 0.00 H new ATOM 80 N SER A 6 11.363 6.210 1.445 1.00 0.00 N ATOM 81 CA SER A 6 11.314 7.189 0.361 1.00 0.00 C ATOM 82 C SER A 6 9.880 7.399 -0.115 1.00 0.00 C ATOM 83 O SER A 6 8.939 6.835 0.447 1.00 0.00 O ATOM 84 CB SER A 6 12.190 6.731 -0.811 1.00 0.00 C ATOM 85 OG SER A 6 11.721 5.510 -1.360 1.00 0.00 O ATOM 0 H SER A 6 10.951 5.307 1.212 1.00 0.00 H new ATOM 0 HA SER A 6 11.696 8.136 0.742 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.198 7.500 -1.584 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.219 6.608 -0.472 1.00 0.00 H new ATOM 0 HG SER A 6 12.298 5.244 -2.106 1.00 0.00 H new ATOM 91 N ILE A 7 9.722 8.214 -1.156 1.00 0.00 N ATOM 92 CA ILE A 7 8.404 8.500 -1.709 1.00 0.00 C ATOM 93 C ILE A 7 8.456 8.540 -3.238 1.00 0.00 C ATOM 94 O ILE A 7 9.088 9.424 -3.820 1.00 0.00 O ATOM 95 CB ILE A 7 7.844 9.852 -1.197 1.00 0.00 C ATOM 96 CG1 ILE A 7 7.854 9.914 0.337 1.00 0.00 C ATOM 97 CG2 ILE A 7 6.431 10.074 -1.722 1.00 0.00 C ATOM 98 CD1 ILE A 7 9.227 10.147 0.935 1.00 0.00 C ATOM 0 H ILE A 7 10.491 8.687 -1.632 1.00 0.00 H new ATOM 0 HA ILE A 7 7.745 7.698 -1.378 1.00 0.00 H new ATOM 0 HB ILE A 7 8.491 10.645 -1.572 1.00 0.00 H new ATOM 0 HG12 ILE A 7 7.187 10.712 0.663 1.00 0.00 H new ATOM 0 HG13 ILE A 7 7.451 8.981 0.731 1.00 0.00 H new ATOM 0 HG21 ILE A 7 6.052 11.027 -1.354 1.00 0.00 H new ATOM 0 HG22 ILE A 7 6.445 10.086 -2.812 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.784 9.268 -1.376 1.00 0.00 H new ATOM 0 HD11 ILE A 7 9.150 10.178 2.022 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.894 9.336 0.642 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.626 11.094 0.572 1.00 0.00 H new ATOM 110 N PRO A 8 7.782 7.587 -3.912 1.00 0.00 N ATOM 111 CA PRO A 8 7.018 6.515 -3.261 1.00 0.00 C ATOM 112 C PRO A 8 7.926 5.448 -2.641 1.00 0.00 C ATOM 113 O PRO A 8 8.952 5.086 -3.220 1.00 0.00 O ATOM 114 CB PRO A 8 6.184 5.907 -4.403 1.00 0.00 C ATOM 115 CG PRO A 8 6.398 6.795 -5.588 1.00 0.00 C ATOM 116 CD PRO A 8 7.720 7.470 -5.372 1.00 0.00 C ATOM 0 HA PRO A 8 6.415 6.897 -2.437 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.502 4.887 -4.618 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.129 5.862 -4.134 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.403 6.217 -6.512 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.596 7.528 -5.675 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.547 6.879 -5.767 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.763 8.444 -5.859 1.00 0.00 H new ATOM 124 N PRO A 9 7.557 4.928 -1.452 1.00 0.00 N ATOM 125 CA PRO A 9 8.340 3.894 -0.755 1.00 0.00 C ATOM 126 C PRO A 9 8.430 2.596 -1.551 1.00 0.00 C ATOM 127 O PRO A 9 7.424 2.107 -2.071 1.00 0.00 O ATOM 128 CB PRO A 9 7.560 3.653 0.542 1.00 0.00 C ATOM 129 CG PRO A 9 6.187 4.161 0.269 1.00 0.00 C ATOM 130 CD PRO A 9 6.349 5.300 -0.696 1.00 0.00 C ATOM 0 HA PRO A 9 9.370 4.215 -0.599 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.544 2.595 0.802 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.016 4.180 1.380 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.559 3.378 -0.155 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.705 4.494 1.188 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.481 5.403 -1.348 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.474 6.252 -0.179 1.00 0.00 H new ATOM 138 N ILE A 10 9.636 2.036 -1.633 1.00 0.00 N ATOM 139 CA ILE A 10 9.849 0.786 -2.355 1.00 0.00 C ATOM 140 C ILE A 10 9.464 -0.402 -1.478 1.00 0.00 C ATOM 141 O ILE A 10 10.238 -0.822 -0.614 1.00 0.00 O ATOM 142 CB ILE A 10 11.318 0.628 -2.813 1.00 0.00 C ATOM 143 CG1 ILE A 10 11.813 1.907 -3.501 1.00 0.00 C ATOM 144 CG2 ILE A 10 11.456 -0.568 -3.745 1.00 0.00 C ATOM 145 CD1 ILE A 10 10.968 2.330 -4.681 1.00 0.00 C ATOM 0 H ILE A 10 10.477 2.428 -1.209 1.00 0.00 H new ATOM 0 HA ILE A 10 9.216 0.814 -3.242 1.00 0.00 H new ATOM 0 HB ILE A 10 11.936 0.455 -1.932 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.833 2.717 -2.771 1.00 0.00 H new ATOM 0 HG13 ILE A 10 12.839 1.755 -3.836 1.00 0.00 H new ATOM 0 HG21 ILE A 10 12.495 -0.667 -4.059 1.00 0.00 H new ATOM 0 HG22 ILE A 10 11.147 -1.474 -3.223 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.825 -0.421 -4.621 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.380 3.241 -5.115 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.968 1.539 -5.431 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.947 2.516 -4.349 1.00 0.00 H new ATOM 157 N CYS A 11 8.262 -0.931 -1.693 1.00 0.00 N ATOM 158 CA CYS A 11 7.774 -2.061 -0.909 1.00 0.00 C ATOM 159 C CYS A 11 8.224 -3.391 -1.513 1.00 0.00 C ATOM 160 O CYS A 11 7.691 -3.839 -2.531 1.00 0.00 O ATOM 161 CB CYS A 11 6.249 -2.003 -0.793 1.00 0.00 C ATOM 162 SG CYS A 11 5.621 -0.456 -0.055 1.00 0.00 S ATOM 0 H CYS A 11 7.610 -0.596 -2.402 1.00 0.00 H new ATOM 0 HA CYS A 11 8.203 -1.993 0.091 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.814 -2.123 -1.785 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.908 -2.846 -0.191 1.00 0.00 H new