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+ -177:sc= 0.705 (180deg=0.698) USER MOD Single : A 2 THR OG1 : rot -47:sc= 0.763 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc=-0.00744 X(o=-0.0074,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.423 -2.639 0.486 1.00 62.12 N ATOM 2 CA CYS A 1 2.501 -1.975 -0.236 1.00 0.01 C ATOM 3 C CYS A 1 3.341 -2.987 -1.010 1.00 23.04 C ATOM 4 O CYS A 1 3.263 -4.192 -0.765 1.00 53.23 O ATOM 5 CB CYS A 1 3.391 -1.195 0.734 1.00 54.43 C ATOM 6 SG CYS A 1 2.650 0.358 1.335 1.00 61.54 S ATOM 0 H1 CYS A 1 0.835 -1.927 0.964 1.00 62.12 H new ATOM 0 H2 CYS A 1 0.838 -3.179 -0.183 1.00 62.12 H new ATOM 0 H3 CYS A 1 1.826 -3.286 1.193 1.00 62.12 H new ATOM 0 HA CYS A 1 2.053 -1.280 -0.946 1.00 0.01 H new ATOM 0 HB2 CYS A 1 3.622 -1.830 1.589 1.00 54.43 H new ATOM 0 HB3 CYS A 1 4.336 -0.968 0.241 1.00 54.43 H new ATOM 10 N THR A 2 4.144 -2.491 -1.944 1.00 72.13 N ATOM 11 CA THR A 2 4.998 -3.350 -2.755 1.00 0.21 C ATOM 12 C THR A 2 6.168 -2.569 -3.339 1.00 75.14 C ATOM 13 O THR A 2 6.661 -2.887 -4.422 1.00 21.12 O ATOM 14 CB THR A 2 4.207 -4.004 -3.904 1.00 32.25 C ATOM 15 OG1 THR A 2 5.016 -4.990 -4.556 1.00 73.12 O ATOM 16 CG2 THR A 2 3.757 -2.961 -4.914 1.00 72.15 C ATOM 0 H THR A 2 4.221 -1.497 -2.159 1.00 72.13 H new ATOM 0 HA THR A 2 5.379 -4.130 -2.096 1.00 0.21 H new ATOM 0 HB THR A 2 3.323 -4.481 -3.481 1.00 32.25 H new ATOM 0 HG1 THR A 2 5.904 -4.617 -4.738 1.00 73.12 H new ATOM 0 HG21 THR A 2 3.201 -3.447 -5.716 1.00 72.15 H new ATOM 0 HG22 THR A 2 3.118 -2.229 -4.421 1.00 72.15 H new ATOM 0 HG23 THR A 2 4.630 -2.458 -5.331 1.00 72.15 H new ATOM 24 N ALA A 3 6.612 -1.546 -2.617 1.00 0.32 N ATOM 25 CA ALA A 3 7.727 -0.720 -3.063 1.00 62.33 C ATOM 26 C ALA A 3 8.398 -0.021 -1.886 1.00 30.44 C ATOM 27 O ALA A 3 7.772 0.216 -0.853 1.00 31.53 O ATOM 28 CB ALA A 3 7.252 0.302 -4.085 1.00 34.42 C ATOM 0 H ALA A 3 6.216 -1.269 -1.719 1.00 0.32 H new ATOM 0 HA ALA A 3 8.464 -1.372 -3.533 1.00 62.33 H new ATOM 0 HB1 ALA A 3 8.095 0.912 -4.409 1.00 34.42 H new ATOM 0 HB2 ALA A 3 6.826 -0.215 -4.945 1.00 34.42 H new ATOM 0 HB3 ALA A 3 6.494 0.942 -3.634 1.00 34.42 H new ATOM 34 N SER A 4 9.676 0.304 -2.048 1.00 73.41 N ATOM 35 CA SER A 4 10.435 0.972 -0.996 1.00 4.43 C ATOM 36 C SER A 4 10.057 2.448 -0.908 1.00 21.10 C ATOM 37 O SER A 4 9.344 2.969 -1.766 1.00 53.13 O ATOM 38 CB SER A 4 11.936 0.832 -1.253 1.00 44.42 C ATOM 39 OG SER A 4 12.333 -0.527 -1.229 1.00 73.33 O ATOM 0 H SER A 4 10.208 0.116 -2.897 1.00 73.41 H new ATOM 0 HA SER A 4 10.191 0.495 -0.047 1.00 4.43 H new ATOM 0 HB2 SER A 4 12.185 1.270 -2.220 1.00 44.42 H new ATOM 0 HB3 SER A 4 12.491 1.389 -0.498 1.00 44.42 H new ATOM 0 HG SER A 4 13.296 -0.589 -1.398 1.00 73.33 H new ATOM 44 N ILE A 5 10.539 3.114 0.136 1.00 75.42 N ATOM 45 CA ILE A 5 10.254 4.529 0.335 1.00 70.13 C ATOM 46 C ILE A 5 10.577 5.338 -0.915 1.00 63.34 C ATOM 47 O ILE A 5 11.666 5.240 -1.483 1.00 62.14 O ATOM 48 CB ILE A 5 11.050 5.101 1.523 1.00 41.40 C ATOM 49 CG1 ILE A 5 10.677 6.567 1.757 1.00 11.51 C ATOM 50 CG2 ILE A 5 12.544 4.963 1.275 1.00 1.32 C ATOM 51 CD1 ILE A 5 9.643 6.760 2.844 1.00 41.10 C ATOM 0 H ILE A 5 11.128 2.696 0.856 1.00 75.42 H new ATOM 0 HA ILE A 5 9.188 4.608 0.549 1.00 70.13 H new ATOM 0 HB ILE A 5 10.796 4.533 2.418 1.00 41.40 H new ATOM 0 HG12 ILE A 5 11.576 7.125 2.018 1.00 11.51 H new ATOM 0 HG13 ILE A 5 10.298 6.990 0.827 1.00 11.51 H new ATOM 0 HG21 ILE A 5 13.093 5.372 2.123 1.00 1.32 H new ATOM 0 HG22 ILE A 5 12.797 3.910 1.153 1.00 1.32 H new ATOM 0 HG23 ILE A 5 12.815 5.508 0.371 1.00 1.32 H new ATOM 0 HD11 ILE A 5 9.427 7.822 2.956 1.00 41.10 H new ATOM 0 HD12 ILE A 5 8.729 6.230 2.575 1.00 41.10 H new ATOM 0 HD13 ILE A 5 10.027 6.367 3.785 1.00 41.10 H new ATOM 62 N PRO A 6 9.613 6.158 -1.358 1.00 1.13 N ATOM 63 CA PRO A 6 8.313 6.282 -0.691 1.00 31.21 C ATOM 64 C PRO A 6 7.458 5.030 -0.849 1.00 54.42 C ATOM 65 O PRO A 6 7.341 4.462 -1.936 1.00 14.21 O ATOM 66 CB PRO A 6 7.661 7.469 -1.402 1.00 10.22 C ATOM 67 CG PRO A 6 8.305 7.506 -2.745 1.00 51.13 C ATOM 68 CD PRO A 6 9.715 7.028 -2.541 1.00 34.24 C ATOM 0 HA PRO A 6 8.419 6.419 0.385 1.00 31.21 H new ATOM 0 HB2 PRO A 6 6.582 7.338 -1.484 1.00 10.22 H new ATOM 0 HB3 PRO A 6 7.829 8.398 -0.857 1.00 10.22 H new ATOM 0 HG2 PRO A 6 7.774 6.866 -3.450 1.00 51.13 H new ATOM 0 HG3 PRO A 6 8.291 8.515 -3.157 1.00 51.13 H new ATOM 0 HD2 PRO A 6 10.084 6.483 -3.410 1.00 34.24 H new ATOM 0 HD3 PRO A 6 10.400 7.859 -2.371 1.00 34.24 H new ATOM 73 N PRO A 7 6.845 4.586 0.257 1.00 23.22 N ATOM 74 CA PRO A 7 5.988 3.396 0.265 1.00 63.32 C ATOM 75 C PRO A 7 4.682 3.618 -0.488 1.00 14.23 C ATOM 76 O PRO A 7 3.949 4.568 -0.213 1.00 64.35 O ATOM 77 CB PRO A 7 5.716 3.165 1.754 1.00 11.21 C ATOM 78 CG PRO A 7 5.874 4.507 2.381 1.00 65.12 C ATOM 79 CD PRO A 7 6.940 5.211 1.587 1.00 41.01 C ATOM 0 HA PRO A 7 6.461 2.549 -0.232 1.00 63.32 H new ATOM 0 HB2 PRO A 7 4.714 2.768 1.916 1.00 11.21 H new ATOM 0 HB3 PRO A 7 6.417 2.445 2.177 1.00 11.21 H new ATOM 0 HG2 PRO A 7 4.937 5.063 2.355 1.00 65.12 H new ATOM 0 HG3 PRO A 7 6.162 4.417 3.428 1.00 65.12 H new ATOM 0 HD2 PRO A 7 6.762 6.285 1.540 1.00 41.01 H new ATOM 0 HD3 PRO A 7 7.927 5.071 2.027 1.00 41.01 H new ATOM 84 N ILE A 8 4.395 2.735 -1.439 1.00 23.11 N ATOM 85 CA ILE A 8 3.175 2.834 -2.231 1.00 21.40 C ATOM 86 C ILE A 8 2.285 1.613 -2.024 1.00 14.41 C ATOM 87 O ILE A 8 2.735 0.475 -2.156 1.00 10.43 O ATOM 88 CB ILE A 8 3.488 2.980 -3.731 1.00 41.51 C ATOM 89 CG1 ILE A 8 2.200 2.891 -4.553 1.00 75.41 C ATOM 90 CG2 ILE A 8 4.480 1.914 -4.172 1.00 31.44 C ATOM 91 CD1 ILE A 8 1.925 1.505 -5.095 1.00 32.43 C ATOM 0 H ILE A 8 4.991 1.943 -1.680 1.00 23.11 H new ATOM 0 HA ILE A 8 2.649 3.726 -1.890 1.00 21.40 H new ATOM 0 HB ILE A 8 3.938 3.958 -3.900 1.00 41.51 H new ATOM 0 HG12 ILE A 8 1.360 3.203 -3.933 1.00 75.41 H new ATOM 0 HG13 ILE A 8 2.260 3.593 -5.385 1.00 75.41 H new ATOM 0 HG21 ILE A 8 4.691 2.031 -5.235 1.00 31.44 H new ATOM 0 HG22 ILE A 8 5.405 2.020 -3.605 1.00 31.44 H new ATOM 0 HG23 ILE A 8 4.056 0.926 -3.993 1.00 31.44 H new ATOM 0 HD11 ILE A 8 0.997 1.515 -5.667 1.00 32.43 H new ATOM 0 HD12 ILE A 8 2.747 1.198 -5.742 1.00 32.43 H new ATOM 0 HD13 ILE A 8 1.833 0.802 -4.267 1.00 32.43 H new ATOM 102 N CYS A 9 1.019 1.857 -1.702 1.00 44.12 N ATOM 103 CA CYS A 9 0.064 0.778 -1.479 1.00 64.24 C ATOM 104 C CYS A 9 -1.052 0.818 -2.519 1.00 13.15 C ATOM 105 O CYS A 9 -1.482 1.890 -2.945 1.00 60.43 O ATOM 106 CB CYS A 9 -0.531 0.879 -0.073 1.00 22.33 C ATOM 107 SG CYS A 9 0.624 0.415 1.258 1.00 31.43 S ATOM 0 H CYS A 9 0.630 2.793 -1.590 1.00 44.12 H new ATOM 0 HA CYS A 9 0.594 -0.170 -1.575 1.00 64.24 H new ATOM 0 HB2 CYS A 9 -0.869 1.902 0.094 1.00 22.33 H new ATOM 0 HB3 CYS A 9 -1.411 0.239 -0.016 1.00 22.33 H new ATOM 111 N HIS A 10 -1.517 -0.360 -2.923 1.00 23.42 N ATOM 112 CA HIS A 10 -2.584 -0.463 -3.911 1.00 75.24 C ATOM 113 C HIS A 10 -3.822 -1.123 -3.310 1.00 62.22 C ATOM 114 O HIS A 10 -4.540 -1.855 -3.991 1.00 42.44 O ATOM 115 CB HIS A 10 -2.107 -1.259 -5.128 1.00 5.51 C ATOM 116 CG HIS A 10 -1.633 -2.640 -4.790 1.00 1.21 C ATOM 117 ND1 HIS A 10 -0.365 -2.905 -4.316 1.00 14.41 N ATOM 118 CD2 HIS A 10 -2.265 -3.834 -4.861 1.00 71.43 C ATOM 119 CE1 HIS A 10 -0.240 -4.204 -4.110 1.00 63.10 C ATOM 120 NE2 HIS A 10 -1.378 -4.790 -4.434 1.00 65.20 N ATOM 0 H HIS A 10 -1.171 -1.257 -2.581 1.00 23.42 H new ATOM 0 HA HIS A 10 -2.850 0.546 -4.227 1.00 75.24 H new ATOM 0 HB2 HIS A 10 -2.922 -1.329 -5.849 1.00 5.51 H new ATOM 0 HB3 HIS A 10 -1.298 -0.714 -5.614 1.00 5.51 H new ATOM 0 HD2 HIS A 10 -3.279 -4.003 -5.192 1.00 71.43 H new ATOM 0 HE1 HIS A 10 0.644 -4.702 -3.739 1.00 63.10 H new ATOM 0 HE2 HIS A 10 -1.567 -5.791 -4.376 1.00 65.20 H new