USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 93 hydrogens (2 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 GLY N :NH3+ 135:sc= 0.0211 (180deg=0) USER MOD Single : A 4 SER OG : rot -28:sc= 0.292 USER MOD Single : A 5 HIS : no HD1:sc= -0.51 X(o=-0.51,f=-0.64) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.384 6.827 -3.148 1.00 0.00 N ATOM 2 CA GLY A 1 -4.979 6.422 -3.056 1.00 0.00 C ATOM 3 C GLY A 1 -4.848 4.942 -2.807 1.00 0.00 C ATOM 4 O GLY A 1 -5.635 4.358 -2.051 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.533 7.693 -2.592 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.629 7.007 -4.143 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.989 6.068 -2.775 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.462 6.684 -3.979 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.492 6.972 -2.251 1.00 0.00 H new ATOM 10 N CYS A 2 -3.852 4.330 -3.414 1.00 0.00 N ATOM 11 CA CYS A 2 -3.662 2.891 -3.334 1.00 0.00 C ATOM 12 C CYS A 2 -2.871 2.538 -2.107 1.00 0.00 C ATOM 13 O CYS A 2 -3.055 1.491 -1.527 1.00 0.00 O ATOM 14 CB CYS A 2 -2.883 2.416 -4.519 1.00 0.00 C ATOM 15 SG CYS A 2 -3.005 0.613 -4.840 1.00 0.00 S ATOM 0 H CYS A 2 -3.151 4.812 -3.976 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.645 2.422 -3.301 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.227 2.953 -5.403 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.834 2.676 -4.376 1.00 0.00 H new ATOM 20 N CYS A 3 -1.967 3.409 -1.730 1.00 0.00 N ATOM 21 CA CYS A 3 -1.125 3.215 -0.550 1.00 0.00 C ATOM 22 C CYS A 3 -1.950 3.208 0.746 1.00 0.00 C ATOM 23 O CYS A 3 -1.484 2.782 1.800 1.00 0.00 O ATOM 24 CB CYS A 3 -0.054 4.290 -0.489 1.00 0.00 C ATOM 25 SG CYS A 3 1.118 4.289 -1.882 1.00 0.00 S ATOM 0 H CYS A 3 -1.785 4.280 -2.228 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.649 2.239 -0.640 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.541 5.264 -0.444 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.507 4.171 0.438 1.00 0.00 H new ATOM 30 N SER A 4 -3.168 3.670 0.645 1.00 0.00 N ATOM 31 CA SER A 4 -4.085 3.691 1.768 1.00 0.00 C ATOM 32 C SER A 4 -5.010 2.458 1.690 1.00 0.00 C ATOM 33 O SER A 4 -5.904 2.268 2.522 1.00 0.00 O ATOM 34 CB SER A 4 -4.889 5.013 1.738 1.00 0.00 C ATOM 35 OG SER A 4 -5.794 5.143 2.833 1.00 0.00 O ATOM 0 H SER A 4 -3.559 4.045 -0.219 1.00 0.00 H new ATOM 0 HA SER A 4 -3.541 3.645 2.712 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.195 5.853 1.746 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.448 5.070 0.804 1.00 0.00 H new ATOM 0 HG SER A 4 -6.077 4.253 3.131 1.00 0.00 H new ATOM 41 N HIS A 5 -4.754 1.613 0.711 1.00 0.00 N ATOM 42 CA HIS A 5 -5.550 0.437 0.465 1.00 0.00 C ATOM 43 C HIS A 5 -4.624 -0.794 0.534 1.00 0.00 C ATOM 44 O HIS A 5 -3.510 -0.744 0.003 1.00 0.00 O ATOM 45 CB HIS A 5 -6.225 0.574 -0.923 1.00 0.00 C ATOM 46 CG HIS A 5 -7.195 -0.512 -1.277 1.00 0.00 C ATOM 47 ND1 HIS A 5 -8.497 -0.542 -0.843 1.00 0.00 N ATOM 48 CD2 HIS A 5 -7.032 -1.608 -2.048 1.00 0.00 C ATOM 49 CE1 HIS A 5 -9.081 -1.628 -1.346 1.00 0.00 C ATOM 50 NE2 HIS A 5 -8.228 -2.319 -2.093 1.00 0.00 N ATOM 0 H HIS A 5 -3.978 1.729 0.059 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.336 0.321 1.211 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.747 1.530 -0.961 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -5.446 0.605 -1.685 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -6.118 -1.889 -2.550 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -10.109 -1.909 -1.170 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -8.411 -3.188 -2.594 1.00 0.00 H new ATOM 58 N PRO A 6 -5.075 -1.906 1.184 1.00 0.00 N ATOM 59 CA PRO A 6 -4.285 -3.140 1.431 1.00 0.00 C ATOM 60 C PRO A 6 -3.340 -3.551 0.297 1.00 0.00 C ATOM 61 O PRO A 6 -2.179 -3.886 0.552 1.00 0.00 O ATOM 62 CB PRO A 6 -5.362 -4.218 1.644 1.00 0.00 C ATOM 63 CG PRO A 6 -6.681 -3.516 1.517 1.00 0.00 C ATOM 64 CD PRO A 6 -6.410 -2.065 1.756 1.00 0.00 C ATOM 0 HA PRO A 6 -3.610 -2.988 2.274 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.270 -5.013 0.904 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.260 -4.683 2.625 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.111 -3.673 0.528 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.398 -3.902 2.242 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.143 -1.427 1.263 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.432 -1.815 2.817 1.00 0.00 H new ATOM 72 N VAL A 7 -3.838 -3.479 -0.944 1.00 0.00 N ATOM 73 CA VAL A 7 -3.080 -3.856 -2.137 1.00 0.00 C ATOM 74 C VAL A 7 -1.699 -3.176 -2.173 1.00 0.00 C ATOM 75 O VAL A 7 -0.676 -3.842 -2.012 1.00 0.00 O ATOM 76 CB VAL A 7 -3.876 -3.549 -3.445 1.00 0.00 C ATOM 77 CG1 VAL A 7 -3.071 -3.924 -4.686 1.00 0.00 C ATOM 78 CG2 VAL A 7 -5.201 -4.301 -3.446 1.00 0.00 C ATOM 0 H VAL A 7 -4.784 -3.155 -1.146 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.923 -4.933 -2.082 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.068 -2.476 -3.472 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.653 -3.698 -5.579 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.143 -3.353 -4.704 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.841 -4.989 -4.663 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.745 -4.078 -4.364 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.011 -5.373 -3.388 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.796 -3.991 -2.587 1.00 0.00 H new ATOM 88 N CYS A 8 -1.668 -1.867 -2.297 1.00 0.00 N ATOM 89 CA CYS A 8 -0.393 -1.166 -2.378 1.00 0.00 C ATOM 90 C CYS A 8 0.196 -0.925 -0.998 1.00 0.00 C ATOM 91 O CYS A 8 1.406 -0.798 -0.854 1.00 0.00 O ATOM 92 CB CYS A 8 -0.525 0.146 -3.137 1.00 0.00 C ATOM 93 SG CYS A 8 -1.085 -0.042 -4.862 1.00 0.00 S ATOM 0 H CYS A 8 -2.493 -1.269 -2.344 1.00 0.00 H new ATOM 0 HA CYS A 8 0.291 -1.809 -2.932 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.227 0.790 -2.607 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.440 0.654 -3.133 1.00 0.00 H new ATOM 98 N SER A 9 -0.654 -0.905 0.016 1.00 0.00 N ATOM 99 CA SER A 9 -0.220 -0.680 1.376 1.00 0.00 C ATOM 100 C SER A 9 0.697 -1.818 1.869 1.00 0.00 C ATOM 101 O SER A 9 1.640 -1.589 2.634 1.00 0.00 O ATOM 102 CB SER A 9 -1.434 -0.502 2.302 1.00 0.00 C ATOM 103 OG SER A 9 -1.049 -0.166 3.619 1.00 0.00 O ATOM 0 H SER A 9 -1.659 -1.044 -0.085 1.00 0.00 H new ATOM 0 HA SER A 9 0.366 0.239 1.398 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.083 0.278 1.904 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.016 -1.423 2.318 1.00 0.00 H new ATOM 0 HG SER A 9 -1.848 -0.060 4.176 1.00 0.00 H new ATOM 109 N ALA A 10 0.427 -3.035 1.427 1.00 0.00 N ATOM 110 CA ALA A 10 1.258 -4.166 1.802 1.00 0.00 C ATOM 111 C ALA A 10 2.471 -4.264 0.896 1.00 0.00 C ATOM 112 O ALA A 10 3.493 -4.837 1.278 1.00 0.00 O ATOM 113 CB ALA A 10 0.462 -5.458 1.797 1.00 0.00 C ATOM 0 H ALA A 10 -0.355 -3.264 0.813 1.00 0.00 H new ATOM 0 HA ALA A 10 1.610 -4.003 2.821 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.111 -6.286 2.082 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.361 -5.381 2.508 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.064 -5.636 0.798 1.00 0.00 H new ATOM 119 N MET A 11 2.358 -3.702 -0.300 1.00 0.00 N ATOM 120 CA MET A 11 3.477 -3.664 -1.246 1.00 0.00 C ATOM 121 C MET A 11 4.516 -2.719 -0.736 1.00 0.00 C ATOM 122 O MET A 11 5.695 -3.050 -0.611 1.00 0.00 O ATOM 123 CB MET A 11 3.035 -3.207 -2.639 1.00 0.00 C ATOM 124 CG MET A 11 2.105 -4.145 -3.369 1.00 0.00 C ATOM 125 SD MET A 11 1.531 -3.439 -4.924 1.00 0.00 S ATOM 126 CE MET A 11 0.467 -4.751 -5.511 1.00 0.00 C ATOM 0 H MET A 11 1.503 -3.264 -0.643 1.00 0.00 H new ATOM 0 HA MET A 11 3.875 -4.675 -1.332 1.00 0.00 H new ATOM 0 HB2 MET A 11 2.545 -2.238 -2.545 1.00 0.00 H new ATOM 0 HB3 MET A 11 3.924 -3.056 -3.251 1.00 0.00 H new ATOM 0 HG2 MET A 11 2.618 -5.087 -3.564 1.00 0.00 H new ATOM 0 HG3 MET A 11 1.248 -4.374 -2.735 1.00 0.00 H new ATOM 0 HE1 MET A 11 0.033 -4.466 -6.469 1.00 0.00 H new ATOM 0 HE2 MET A 11 1.049 -5.664 -5.634 1.00 0.00 H new ATOM 0 HE3 MET A 11 -0.330 -4.924 -4.788 1.00 0.00 H new ATOM 136 N SER A 12 4.060 -1.567 -0.427 1.00 0.00 N ATOM 137 CA SER A 12 4.872 -0.537 0.079 1.00 0.00 C ATOM 138 C SER A 12 4.345 -0.072 1.414 1.00 0.00 C ATOM 139 O SER A 12 3.330 0.621 1.489 1.00 0.00 O ATOM 140 CB SER A 12 4.920 0.630 -0.888 1.00 0.00 C ATOM 141 OG SER A 12 5.818 1.641 -0.431 1.00 0.00 O ATOM 0 H SER A 12 3.078 -1.308 -0.523 1.00 0.00 H new ATOM 0 HA SER A 12 5.882 -0.926 0.206 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.233 0.279 -1.871 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.922 1.052 -1.003 1.00 0.00 H new ATOM 0 HG SER A 12 5.955 2.303 -1.141 1.00 0.00 H new ATOM 147 N PRO A 13 5.007 -0.464 2.494 1.00 0.00 N ATOM 148 CA PRO A 13 4.676 0.020 3.822 1.00 0.00 C ATOM 149 C PRO A 13 5.258 1.414 4.011 1.00 0.00 C ATOM 150 O PRO A 13 4.937 2.128 4.952 1.00 0.00 O ATOM 151 CB PRO A 13 5.363 -0.964 4.769 1.00 0.00 C ATOM 152 CG PRO A 13 6.216 -1.860 3.922 1.00 0.00 C ATOM 153 CD PRO A 13 6.115 -1.422 2.500 1.00 0.00 C ATOM 0 HA PRO A 13 3.602 0.082 3.996 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.970 -0.434 5.503 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.626 -1.544 5.324 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.253 -1.819 4.256 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.890 -2.895 4.021 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.042 -0.960 2.159 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.916 -2.264 1.837 1.00 0.00 H new ATOM 161 N ILE A 14 6.115 1.776 3.076 1.00 0.00 N ATOM 162 CA ILE A 14 6.793 3.051 3.070 1.00 0.00 C ATOM 163 C ILE A 14 5.840 4.141 2.612 1.00 0.00 C ATOM 164 O ILE A 14 5.897 5.290 3.050 1.00 0.00 O ATOM 165 CB ILE A 14 8.053 2.999 2.161 1.00 0.00 C ATOM 166 CG1 ILE A 14 8.992 1.868 2.624 1.00 0.00 C ATOM 167 CG2 ILE A 14 8.787 4.338 2.166 1.00 0.00 C ATOM 168 CD1 ILE A 14 10.213 1.664 1.743 1.00 0.00 C ATOM 0 H ILE A 14 6.362 1.179 2.287 1.00 0.00 H new ATOM 0 HA ILE A 14 7.122 3.279 4.084 1.00 0.00 H new ATOM 0 HB ILE A 14 7.732 2.796 1.139 1.00 0.00 H new ATOM 0 HG12 ILE A 14 9.324 2.081 3.640 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.427 0.937 2.662 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.664 4.274 1.522 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.122 5.119 1.797 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.099 4.578 3.182 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.818 0.850 2.142 1.00 0.00 H new ATOM 0 HD12 ILE A 14 9.894 1.417 0.731 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.805 2.579 1.724 1.00 0.00 H new ATOM 180 N CYS A 15 4.956 3.747 1.789 1.00 0.00 N ATOM 181 CA CYS A 15 3.974 4.633 1.222 1.00 0.00 C ATOM 182 C CYS A 15 2.710 4.569 2.069 1.00 0.00 C ATOM 183 O CYS A 15 1.837 3.733 1.846 1.00 0.00 O ATOM 184 CB CYS A 15 3.690 4.238 -0.242 1.00 0.00 C ATOM 185 SG CYS A 15 2.655 5.418 -1.191 1.00 0.00 S ATOM 0 H CYS A 15 4.875 2.781 1.470 1.00 0.00 H new ATOM 0 HA CYS A 15 4.346 5.658 1.221 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.642 4.119 -0.759 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.200 3.264 -0.249 1.00 0.00 H new HETATM 190 N NH2 A 16 2.634 5.408 3.069 1.00 0.00 N TER 193 NH2 A 16