USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=2 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+ 180:sc= 0.144 (180deg=0.144) USER MOD Single : A 2 THR OG1 : rot -49:sc= 0.773 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -0.054 X(o=-0.054,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.425 -2.385 0.511 1.00 4.00 N ATOM 2 CA CYS A 1 2.591 -1.739 -0.079 1.00 41.24 C ATOM 3 C CYS A 1 3.492 -2.763 -0.763 1.00 70.43 C ATOM 4 O CYS A 1 3.605 -3.905 -0.316 1.00 35.12 O ATOM 5 CB CYS A 1 3.379 -0.985 0.993 1.00 5.50 C ATOM 6 SG CYS A 1 2.580 0.550 1.562 1.00 12.41 S ATOM 0 H1 CYS A 1 0.827 -1.669 0.971 1.00 4.00 H new ATOM 0 H2 CYS A 1 0.880 -2.865 -0.234 1.00 4.00 H new ATOM 0 H3 CYS A 1 1.735 -3.082 1.218 1.00 4.00 H new ATOM 0 HA CYS A 1 2.242 -1.030 -0.830 1.00 41.24 H new ATOM 0 HB2 CYS A 1 3.528 -1.643 1.849 1.00 5.50 H new ATOM 0 HB3 CYS A 1 4.367 -0.744 0.600 1.00 5.50 H new ATOM 10 N THR A 2 4.135 -2.346 -1.849 1.00 74.12 N ATOM 11 CA THR A 2 5.026 -3.225 -2.595 1.00 72.00 C ATOM 12 C THR A 2 6.145 -2.435 -3.264 1.00 44.00 C ATOM 13 O THR A 2 6.661 -2.834 -4.308 1.00 41.20 O ATOM 14 CB THR A 2 4.260 -4.019 -3.670 1.00 75.40 C ATOM 15 OG1 THR A 2 5.115 -5.014 -4.246 1.00 62.11 O ATOM 16 CG2 THR A 2 3.744 -3.094 -4.762 1.00 15.34 C ATOM 0 H THR A 2 4.055 -1.404 -2.232 1.00 74.12 H new ATOM 0 HA THR A 2 5.457 -3.922 -1.876 1.00 72.00 H new ATOM 0 HB THR A 2 3.408 -4.503 -3.194 1.00 75.40 H new ATOM 0 HG1 THR A 2 5.970 -4.606 -4.496 1.00 62.11 H new ATOM 0 HG21 THR A 2 3.207 -3.678 -5.509 1.00 15.34 H new ATOM 0 HG22 THR A 2 3.071 -2.356 -4.326 1.00 15.34 H new ATOM 0 HG23 THR A 2 4.584 -2.585 -5.234 1.00 15.34 H new ATOM 24 N ALA A 3 6.517 -1.313 -2.656 1.00 12.23 N ATOM 25 CA ALA A 3 7.577 -0.469 -3.191 1.00 11.21 C ATOM 26 C ALA A 3 8.314 0.262 -2.074 1.00 43.53 C ATOM 27 O ALA A 3 7.699 0.732 -1.117 1.00 2.21 O ATOM 28 CB ALA A 3 7.006 0.527 -4.189 1.00 14.14 C ATOM 0 H ALA A 3 6.099 -0.968 -1.792 1.00 12.23 H new ATOM 0 HA ALA A 3 8.294 -1.110 -3.704 1.00 11.21 H new ATOM 0 HB1 ALA A 3 7.809 1.151 -4.581 1.00 14.14 H new ATOM 0 HB2 ALA A 3 6.532 -0.011 -5.010 1.00 14.14 H new ATOM 0 HB3 ALA A 3 6.267 1.156 -3.693 1.00 14.14 H new ATOM 34 N SER A 4 9.633 0.355 -2.203 1.00 42.23 N ATOM 35 CA SER A 4 10.453 1.027 -1.201 1.00 11.34 C ATOM 36 C SER A 4 10.024 2.482 -1.033 1.00 24.33 C ATOM 37 O SER A 4 9.301 3.027 -1.868 1.00 23.43 O ATOM 38 CB SER A 4 11.931 0.961 -1.594 1.00 31.43 C ATOM 39 OG SER A 4 12.398 -0.377 -1.598 1.00 12.40 O ATOM 0 H SER A 4 10.157 -0.026 -2.991 1.00 42.23 H new ATOM 0 HA SER A 4 10.313 0.514 -0.250 1.00 11.34 H new ATOM 0 HB2 SER A 4 12.068 1.400 -2.582 1.00 31.43 H new ATOM 0 HB3 SER A 4 12.523 1.554 -0.897 1.00 31.43 H new ATOM 0 HG SER A 4 13.344 -0.393 -1.854 1.00 12.40 H new ATOM 44 N ILE A 5 10.475 3.104 0.052 1.00 74.50 N ATOM 45 CA ILE A 5 10.139 4.494 0.328 1.00 11.30 C ATOM 46 C ILE A 5 10.424 5.380 -0.879 1.00 75.13 C ATOM 47 O ILE A 5 11.511 5.355 -1.456 1.00 21.24 O ATOM 48 CB ILE A 5 10.922 5.031 1.540 1.00 24.42 C ATOM 49 CG1 ILE A 5 10.487 6.462 1.864 1.00 12.42 C ATOM 50 CG2 ILE A 5 12.418 4.975 1.272 1.00 13.30 C ATOM 51 CD1 ILE A 5 9.445 6.545 2.958 1.00 65.45 C ATOM 0 H ILE A 5 11.073 2.667 0.753 1.00 74.50 H new ATOM 0 HA ILE A 5 9.073 4.522 0.552 1.00 11.30 H new ATOM 0 HB ILE A 5 10.703 4.401 2.402 1.00 24.42 H new ATOM 0 HG12 ILE A 5 11.362 7.040 2.162 1.00 12.42 H new ATOM 0 HG13 ILE A 5 10.091 6.926 0.961 1.00 12.42 H new ATOM 0 HG21 ILE A 5 12.957 5.358 2.138 1.00 13.30 H new ATOM 0 HG22 ILE A 5 12.716 3.943 1.086 1.00 13.30 H new ATOM 0 HG23 ILE A 5 12.654 5.584 0.399 1.00 13.30 H new ATOM 0 HD11 ILE A 5 9.185 7.589 3.134 1.00 65.45 H new ATOM 0 HD12 ILE A 5 8.554 5.995 2.654 1.00 65.45 H new ATOM 0 HD13 ILE A 5 9.844 6.111 3.875 1.00 65.45 H new ATOM 62 N PRO A 6 9.425 6.185 -1.272 1.00 21.44 N ATOM 63 CA PRO A 6 8.126 6.222 -0.594 1.00 21.23 C ATOM 64 C PRO A 6 7.319 4.947 -0.817 1.00 23.11 C ATOM 65 O PRO A 6 7.258 4.407 -1.921 1.00 10.54 O ATOM 66 CB PRO A 6 7.424 7.420 -1.239 1.00 63.40 C ATOM 67 CG PRO A 6 8.056 7.552 -2.581 1.00 62.41 C ATOM 68 CD PRO A 6 9.487 7.117 -2.409 1.00 11.31 C ATOM 0 HA PRO A 6 8.232 6.305 0.488 1.00 21.23 H new ATOM 0 HB2 PRO A 6 6.350 7.252 -1.322 1.00 63.40 H new ATOM 0 HB3 PRO A 6 7.560 8.325 -0.647 1.00 63.40 H new ATOM 0 HG2 PRO A 6 7.545 6.930 -3.316 1.00 62.41 H new ATOM 0 HG3 PRO A 6 8.001 8.580 -2.939 1.00 62.41 H new ATOM 0 HD2 PRO A 6 9.870 6.631 -3.306 1.00 11.31 H new ATOM 0 HD3 PRO A 6 10.142 7.963 -2.200 1.00 11.31 H new ATOM 73 N PRO A 7 6.683 4.454 0.258 1.00 54.30 N ATOM 74 CA PRO A 7 5.867 3.238 0.204 1.00 53.45 C ATOM 75 C PRO A 7 4.579 3.438 -0.589 1.00 10.32 C ATOM 76 O PRO A 7 3.752 4.283 -0.244 1.00 31.34 O ATOM 77 CB PRO A 7 5.550 2.959 1.675 1.00 22.23 C ATOM 78 CG PRO A 7 5.643 4.288 2.342 1.00 14.14 C ATOM 79 CD PRO A 7 6.711 5.047 1.605 1.00 74.41 C ATOM 0 HA PRO A 7 6.386 2.421 -0.298 1.00 53.45 H new ATOM 0 HB2 PRO A 7 4.556 2.527 1.791 1.00 22.23 H new ATOM 0 HB3 PRO A 7 6.258 2.250 2.105 1.00 22.23 H new ATOM 0 HG2 PRO A 7 4.689 4.814 2.298 1.00 14.14 H new ATOM 0 HG3 PRO A 7 5.899 4.179 3.396 1.00 14.14 H new ATOM 0 HD2 PRO A 7 6.498 6.116 1.578 1.00 74.41 H new ATOM 0 HD3 PRO A 7 7.687 4.928 2.076 1.00 74.41 H new ATOM 84 N ILE A 8 4.416 2.657 -1.651 1.00 61.45 N ATOM 85 CA ILE A 8 3.229 2.748 -2.491 1.00 35.23 C ATOM 86 C ILE A 8 2.268 1.597 -2.211 1.00 74.21 C ATOM 87 O ILE A 8 2.569 0.438 -2.498 1.00 41.40 O ATOM 88 CB ILE A 8 3.595 2.744 -3.986 1.00 34.43 C ATOM 89 CG1 ILE A 8 4.529 3.912 -4.309 1.00 55.12 C ATOM 90 CG2 ILE A 8 2.337 2.811 -4.841 1.00 63.34 C ATOM 91 CD1 ILE A 8 4.934 3.978 -5.765 1.00 14.42 C ATOM 0 H ILE A 8 5.091 1.954 -1.950 1.00 61.45 H new ATOM 0 HA ILE A 8 2.742 3.692 -2.248 1.00 35.23 H new ATOM 0 HB ILE A 8 4.116 1.814 -4.214 1.00 34.43 H new ATOM 0 HG12 ILE A 8 4.038 4.846 -4.034 1.00 55.12 H new ATOM 0 HG13 ILE A 8 5.425 3.830 -3.694 1.00 55.12 H new ATOM 0 HG21 ILE A 8 2.613 2.807 -5.895 1.00 63.34 H new ATOM 0 HG22 ILE A 8 1.706 1.948 -4.628 1.00 63.34 H new ATOM 0 HG23 ILE A 8 1.790 3.726 -4.612 1.00 63.34 H new ATOM 0 HD11 ILE A 8 5.596 4.830 -5.920 1.00 14.42 H new ATOM 0 HD12 ILE A 8 5.454 3.060 -6.040 1.00 14.42 H new ATOM 0 HD13 ILE A 8 4.045 4.091 -6.385 1.00 14.42 H new ATOM 102 N CYS A 9 1.108 1.926 -1.651 1.00 35.52 N ATOM 103 CA CYS A 9 0.101 0.920 -1.332 1.00 52.35 C ATOM 104 C CYS A 9 -0.994 0.893 -2.395 1.00 4.33 C ATOM 105 O CYS A 9 -1.524 1.935 -2.783 1.00 65.51 O ATOM 106 CB CYS A 9 -0.512 1.199 0.041 1.00 3.10 C ATOM 107 SG CYS A 9 0.618 0.889 1.436 1.00 34.52 S ATOM 0 H CYS A 9 0.842 2.881 -1.409 1.00 35.52 H new ATOM 0 HA CYS A 9 0.589 -0.054 -1.312 1.00 52.35 H new ATOM 0 HB2 CYS A 9 -0.840 2.238 0.077 1.00 3.10 H new ATOM 0 HB3 CYS A 9 -1.401 0.580 0.163 1.00 3.10 H new ATOM 111 N HIS A 10 -1.330 -0.305 -2.860 1.00 52.41 N ATOM 112 CA HIS A 10 -2.364 -0.469 -3.877 1.00 24.41 C ATOM 113 C HIS A 10 -3.614 -1.111 -3.283 1.00 4.02 C ATOM 114 O HIS A 10 -4.357 -1.803 -3.976 1.00 55.21 O ATOM 115 CB HIS A 10 -1.840 -1.320 -5.034 1.00 41.13 C ATOM 116 CG HIS A 10 -1.358 -2.673 -4.612 1.00 73.23 C ATOM 117 ND1 HIS A 10 -2.170 -3.789 -4.588 1.00 42.35 N ATOM 118 CD2 HIS A 10 -0.139 -3.089 -4.197 1.00 65.11 C ATOM 119 CE1 HIS A 10 -1.471 -4.830 -4.175 1.00 23.40 C ATOM 120 NE2 HIS A 10 -0.234 -4.433 -3.931 1.00 55.12 N ATOM 0 H HIS A 10 -0.902 -1.177 -2.549 1.00 52.41 H new ATOM 0 HA HIS A 10 -2.629 0.519 -4.253 1.00 24.41 H new ATOM 0 HB2 HIS A 10 -2.632 -1.440 -5.774 1.00 41.13 H new ATOM 0 HB3 HIS A 10 -1.024 -0.789 -5.524 1.00 41.13 H new ATOM 0 HD2 HIS A 10 0.745 -2.477 -4.094 1.00 65.11 H new ATOM 0 HE1 HIS A 10 -1.846 -5.836 -4.057 1.00 23.40 H new ATOM 0 HE2 HIS A 10 0.526 -5.028 -3.599 1.00 55.12 H new