USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 56 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 1 CYS N :NH3+ -178:sc= 0.768 (180deg=0.767) USER MOD Single : A 2 THR OG1 : rot -45:sc= 0.781 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -0.306 X(o=-0.31,f=-0.022) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.515 -2.475 0.335 1.00 74.15 N ATOM 2 CA CYS A 1 2.677 -1.870 -0.304 1.00 20.11 C ATOM 3 C CYS A 1 3.515 -2.926 -1.021 1.00 2.24 C ATOM 4 O CYS A 1 3.423 -4.117 -0.720 1.00 60.05 O ATOM 5 CB CYS A 1 3.534 -1.142 0.734 1.00 10.31 C ATOM 6 SG CYS A 1 2.815 0.422 1.326 1.00 41.34 S ATOM 0 H1 CYS A 1 0.942 -1.734 0.787 1.00 74.15 H new ATOM 0 H2 CYS A 1 0.942 -2.967 -0.380 1.00 74.15 H new ATOM 0 H3 CYS A 1 1.830 -3.156 1.055 1.00 74.15 H new ATOM 0 HA CYS A 1 2.322 -1.151 -1.042 1.00 20.11 H new ATOM 0 HB2 CYS A 1 3.692 -1.802 1.587 1.00 10.31 H new ATOM 0 HB3 CYS A 1 4.514 -0.939 0.302 1.00 10.31 H new ATOM 10 N THR A 2 4.333 -2.481 -1.970 1.00 12.33 N ATOM 11 CA THR A 2 5.184 -3.385 -2.730 1.00 65.11 C ATOM 12 C THR A 2 6.425 -2.666 -3.248 1.00 74.51 C ATOM 13 O THR A 2 7.016 -3.071 -4.249 1.00 42.21 O ATOM 14 CB THR A 2 4.429 -4.003 -3.921 1.00 31.14 C ATOM 15 OG1 THR A 2 5.219 -5.034 -4.523 1.00 0.04 O ATOM 16 CG2 THR A 2 4.094 -2.942 -4.958 1.00 14.20 C ATOM 0 H THR A 2 4.423 -1.499 -2.230 1.00 12.33 H new ATOM 0 HA THR A 2 5.485 -4.181 -2.049 1.00 65.11 H new ATOM 0 HB THR A 2 3.499 -4.432 -3.549 1.00 31.14 H new ATOM 0 HG1 THR A 2 6.141 -4.719 -4.630 1.00 0.04 H new ATOM 0 HG21 THR A 2 3.561 -3.402 -5.790 1.00 14.20 H new ATOM 0 HG22 THR A 2 3.466 -2.175 -4.504 1.00 14.20 H new ATOM 0 HG23 THR A 2 5.015 -2.487 -5.324 1.00 14.20 H new ATOM 24 N ALA A 3 6.816 -1.598 -2.561 1.00 14.51 N ATOM 25 CA ALA A 3 7.987 -0.825 -2.951 1.00 43.13 C ATOM 26 C ALA A 3 8.540 -0.033 -1.771 1.00 41.12 C ATOM 27 O ALA A 3 7.800 0.345 -0.863 1.00 24.33 O ATOM 28 CB ALA A 3 7.644 0.111 -4.101 1.00 74.13 C ATOM 0 H ALA A 3 6.338 -1.249 -1.731 1.00 14.51 H new ATOM 0 HA ALA A 3 8.757 -1.522 -3.281 1.00 43.13 H new ATOM 0 HB1 ALA A 3 8.529 0.682 -4.382 1.00 74.13 H new ATOM 0 HB2 ALA A 3 7.303 -0.473 -4.956 1.00 74.13 H new ATOM 0 HB3 ALA A 3 6.854 0.795 -3.790 1.00 74.13 H new ATOM 34 N SER A 4 9.845 0.217 -1.790 1.00 31.42 N ATOM 35 CA SER A 4 10.499 0.960 -0.719 1.00 52.31 C ATOM 36 C SER A 4 10.027 2.410 -0.700 1.00 4.31 C ATOM 37 O SER A 4 9.303 2.851 -1.593 1.00 4.33 O ATOM 38 CB SER A 4 12.018 0.908 -0.887 1.00 64.42 C ATOM 39 OG SER A 4 12.675 1.084 0.357 1.00 52.53 O ATOM 0 H SER A 4 10.471 -0.085 -2.536 1.00 31.42 H new ATOM 0 HA SER A 4 10.230 0.495 0.230 1.00 52.31 H new ATOM 0 HB2 SER A 4 12.306 -0.049 -1.322 1.00 64.42 H new ATOM 0 HB3 SER A 4 12.337 1.684 -1.583 1.00 64.42 H new ATOM 0 HG SER A 4 13.645 1.045 0.223 1.00 52.53 H new ATOM 44 N ILE A 5 10.441 3.147 0.326 1.00 24.31 N ATOM 45 CA ILE A 5 10.064 4.547 0.462 1.00 3.43 C ATOM 46 C ILE A 5 10.372 5.327 -0.811 1.00 55.10 C ATOM 47 O ILE A 5 11.471 5.253 -1.364 1.00 11.41 O ATOM 48 CB ILE A 5 10.788 5.214 1.647 1.00 3.03 C ATOM 49 CG1 ILE A 5 10.706 4.323 2.888 1.00 12.31 C ATOM 50 CG2 ILE A 5 10.190 6.583 1.931 1.00 23.20 C ATOM 51 CD1 ILE A 5 9.294 3.924 3.255 1.00 40.34 C ATOM 0 H ILE A 5 11.038 2.796 1.075 1.00 24.31 H new ATOM 0 HA ILE A 5 8.990 4.566 0.646 1.00 3.43 H new ATOM 0 HB ILE A 5 11.838 5.346 1.385 1.00 3.03 H new ATOM 0 HG12 ILE A 5 11.296 3.423 2.718 1.00 12.31 H new ATOM 0 HG13 ILE A 5 11.158 4.846 3.731 1.00 12.31 H new ATOM 0 HG21 ILE A 5 10.712 7.041 2.771 1.00 23.20 H new ATOM 0 HG22 ILE A 5 10.295 7.216 1.050 1.00 23.20 H new ATOM 0 HG23 ILE A 5 9.134 6.475 2.176 1.00 23.20 H new ATOM 0 HD11 ILE A 5 9.313 3.293 4.144 1.00 40.34 H new ATOM 0 HD12 ILE A 5 8.704 4.818 3.457 1.00 40.34 H new ATOM 0 HD13 ILE A 5 8.845 3.373 2.429 1.00 40.34 H new ATOM 62 N PRO A 6 9.382 6.096 -1.289 1.00 31.32 N ATOM 63 CA PRO A 6 8.071 6.192 -0.640 1.00 64.31 C ATOM 64 C PRO A 6 7.265 4.905 -0.769 1.00 60.24 C ATOM 65 O PRO A 6 7.281 4.234 -1.802 1.00 14.34 O ATOM 66 CB PRO A 6 7.384 7.332 -1.398 1.00 33.43 C ATOM 67 CG PRO A 6 8.041 7.349 -2.734 1.00 61.43 C ATOM 68 CD PRO A 6 9.467 6.930 -2.500 1.00 1.12 C ATOM 0 HA PRO A 6 8.158 6.366 0.433 1.00 64.31 H new ATOM 0 HB2 PRO A 6 6.312 7.159 -1.487 1.00 33.43 H new ATOM 0 HB3 PRO A 6 7.512 8.284 -0.882 1.00 33.43 H new ATOM 0 HG2 PRO A 6 7.542 6.667 -3.423 1.00 61.43 H new ATOM 0 HG3 PRO A 6 7.994 8.343 -3.179 1.00 61.43 H new ATOM 0 HD2 PRO A 6 9.866 6.371 -3.346 1.00 1.12 H new ATOM 0 HD3 PRO A 6 10.120 7.790 -2.351 1.00 1.12 H new ATOM 73 N PRO A 7 6.544 4.548 0.305 1.00 55.21 N ATOM 74 CA PRO A 7 5.717 3.337 0.336 1.00 53.32 C ATOM 75 C PRO A 7 4.496 3.447 -0.572 1.00 33.41 C ATOM 76 O PRO A 7 3.587 4.236 -0.315 1.00 60.03 O ATOM 77 CB PRO A 7 5.286 3.241 1.801 1.00 72.33 C ATOM 78 CG PRO A 7 5.346 4.641 2.308 1.00 20.01 C ATOM 79 CD PRO A 7 6.479 5.299 1.569 1.00 45.30 C ATOM 0 HA PRO A 7 6.260 2.462 -0.021 1.00 53.32 H new ATOM 0 HB2 PRO A 7 4.280 2.830 1.891 1.00 72.33 H new ATOM 0 HB3 PRO A 7 5.950 2.587 2.366 1.00 72.33 H new ATOM 0 HG2 PRO A 7 4.406 5.163 2.127 1.00 20.01 H new ATOM 0 HG3 PRO A 7 5.518 4.660 3.384 1.00 20.01 H new ATOM 0 HD2 PRO A 7 6.286 6.358 1.398 1.00 45.30 H new ATOM 0 HD3 PRO A 7 7.414 5.232 2.125 1.00 45.30 H new ATOM 84 N ILE A 8 4.481 2.648 -1.634 1.00 74.32 N ATOM 85 CA ILE A 8 3.372 2.654 -2.579 1.00 53.22 C ATOM 86 C ILE A 8 2.430 1.481 -2.328 1.00 35.40 C ATOM 87 O ILE A 8 2.785 0.324 -2.563 1.00 62.34 O ATOM 88 CB ILE A 8 3.870 2.596 -4.035 1.00 44.04 C ATOM 89 CG1 ILE A 8 2.685 2.550 -5.002 1.00 41.34 C ATOM 90 CG2 ILE A 8 4.773 1.388 -4.237 1.00 72.23 C ATOM 91 CD1 ILE A 8 3.093 2.392 -6.450 1.00 55.50 C ATOM 0 H ILE A 8 5.225 1.988 -1.861 1.00 74.32 H new ATOM 0 HA ILE A 8 2.833 3.589 -2.426 1.00 53.22 H new ATOM 0 HB ILE A 8 4.448 3.497 -4.242 1.00 44.04 H new ATOM 0 HG12 ILE A 8 2.032 1.723 -4.725 1.00 41.34 H new ATOM 0 HG13 ILE A 8 2.103 3.465 -4.895 1.00 41.34 H new ATOM 0 HG21 ILE A 8 5.117 1.360 -5.271 1.00 72.23 H new ATOM 0 HG22 ILE A 8 5.632 1.460 -3.570 1.00 72.23 H new ATOM 0 HG23 ILE A 8 4.217 0.477 -4.015 1.00 72.23 H new ATOM 0 HD11 ILE A 8 2.203 2.367 -7.078 1.00 55.50 H new ATOM 0 HD12 ILE A 8 3.722 3.232 -6.745 1.00 55.50 H new ATOM 0 HD13 ILE A 8 3.649 1.463 -6.572 1.00 55.50 H new ATOM 102 N CYS A 9 1.228 1.785 -1.852 1.00 33.21 N ATOM 103 CA CYS A 9 0.234 0.756 -1.571 1.00 73.21 C ATOM 104 C CYS A 9 -0.894 0.794 -2.598 1.00 54.42 C ATOM 105 O CYS A 9 -1.255 1.860 -3.102 1.00 31.14 O ATOM 106 CB CYS A 9 -0.337 0.939 -0.164 1.00 72.12 C ATOM 107 SG CYS A 9 0.850 0.581 1.172 1.00 14.43 S ATOM 0 H CYS A 9 0.918 2.736 -1.653 1.00 33.21 H new ATOM 0 HA CYS A 9 0.726 -0.215 -1.633 1.00 73.21 H new ATOM 0 HB2 CYS A 9 -0.690 1.965 -0.057 1.00 72.12 H new ATOM 0 HB3 CYS A 9 -1.205 0.290 -0.048 1.00 72.12 H new ATOM 111 N HIS A 10 -1.448 -0.374 -2.905 1.00 35.40 N ATOM 112 CA HIS A 10 -2.536 -0.475 -3.872 1.00 0.42 C ATOM 113 C HIS A 10 -3.780 -1.082 -3.228 1.00 60.34 C ATOM 114 O HIS A 10 -4.538 -1.803 -3.878 1.00 63.30 O ATOM 115 CB HIS A 10 -2.105 -1.319 -5.072 1.00 21.45 C ATOM 116 CG HIS A 10 -1.538 -2.652 -4.693 1.00 21.40 C ATOM 117 ND1 HIS A 10 -0.231 -3.014 -4.949 1.00 4.24 N ATOM 118 CD2 HIS A 10 -2.106 -3.713 -4.073 1.00 42.11 C ATOM 119 CE1 HIS A 10 -0.022 -4.241 -4.503 1.00 30.21 C ATOM 120 NE2 HIS A 10 -1.144 -4.687 -3.967 1.00 54.03 N ATOM 0 H HIS A 10 -1.162 -1.265 -2.498 1.00 35.40 H new ATOM 0 HA HIS A 10 -2.779 0.531 -4.215 1.00 0.42 H new ATOM 0 HB2 HIS A 10 -2.964 -1.471 -5.726 1.00 21.45 H new ATOM 0 HB3 HIS A 10 -1.361 -0.767 -5.646 1.00 21.45 H new ATOM 0 HD2 HIS A 10 -3.127 -3.781 -3.726 1.00 42.11 H new ATOM 0 HE1 HIS A 10 0.908 -4.786 -4.566 1.00 30.21 H new ATOM 0 HE2 HIS A 10 -1.274 -5.606 -3.543 1.00 54.03 H new