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 115:sc= 1.82 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.795 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 34 N CYS A 3 9.023 -1.521 3.029 1.00 0.00 N ATOM 35 CA CYS A 3 8.992 -0.319 2.193 1.00 0.00 C ATOM 36 C CYS A 3 10.059 0.686 2.627 1.00 0.00 C ATOM 37 O CYS A 3 10.241 0.934 3.821 1.00 0.00 O ATOM 38 CB CYS A 3 7.607 0.335 2.249 1.00 0.00 C ATOM 39 SG CYS A 3 6.232 -0.780 1.803 1.00 0.00 S ATOM 0 HA CYS A 3 9.204 -0.622 1.168 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.438 0.716 3.256 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.596 1.193 1.577 1.00 0.00 H new ATOM 44 N THR A 4 10.760 1.265 1.647 1.00 0.00 N ATOM 45 CA THR A 4 11.808 2.250 1.925 1.00 0.00 C ATOM 46 C THR A 4 11.216 3.539 2.490 1.00 0.00 C ATOM 47 O THR A 4 10.021 3.803 2.344 1.00 0.00 O ATOM 48 CB THR A 4 12.630 2.604 0.665 1.00 0.00 C ATOM 49 OG1 THR A 4 11.795 3.248 -0.302 1.00 0.00 O ATOM 50 CG2 THR A 4 13.257 1.364 0.046 1.00 0.00 C ATOM 0 H THR A 4 10.620 1.068 0.656 1.00 0.00 H new ATOM 0 HA THR A 4 12.468 1.787 2.659 1.00 0.00 H new ATOM 0 HB THR A 4 13.430 3.279 0.969 1.00 0.00 H new ATOM 0 HG1 THR A 4 12.098 4.171 -0.433 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.828 1.648 -0.838 1.00 0.00 H new ATOM 0 HG22 THR A 4 13.920 0.892 0.770 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.472 0.663 -0.239 1.00 0.00 H new ATOM 58 N LYS A 5 12.064 4.342 3.132 1.00 0.00 N ATOM 59 CA LYS A 5 11.634 5.614 3.720 1.00 0.00 C ATOM 60 C LYS A 5 11.550 6.738 2.669 1.00 0.00 C ATOM 61 O LYS A 5 11.697 7.916 3.003 1.00 0.00 O ATOM 62 CB LYS A 5 12.586 6.026 4.859 1.00 0.00 C ATOM 63 CG LYS A 5 13.938 6.578 4.401 1.00 0.00 C ATOM 64 CD LYS A 5 14.738 5.563 3.598 1.00 0.00 C ATOM 65 CE LYS A 5 16.109 6.099 3.224 1.00 0.00 C ATOM 66 NZ LYS A 5 16.910 5.098 2.464 1.00 0.00 N ATOM 0 H LYS A 5 13.055 4.135 3.259 1.00 0.00 H new ATOM 0 HA LYS A 5 10.632 5.463 4.122 1.00 0.00 H new ATOM 0 HB2 LYS A 5 12.091 6.779 5.472 1.00 0.00 H new ATOM 0 HB3 LYS A 5 12.761 5.160 5.498 1.00 0.00 H new ATOM 0 HG2 LYS A 5 13.777 7.470 3.796 1.00 0.00 H new ATOM 0 HG3 LYS A 5 14.516 6.884 5.273 1.00 0.00 H new ATOM 0 HD2 LYS A 5 14.851 4.647 4.178 1.00 0.00 H new ATOM 0 HD3 LYS A 5 14.190 5.301 2.693 1.00 0.00 H new ATOM 0 HE2 LYS A 5 15.994 7.002 2.625 1.00 0.00 H new ATOM 0 HE3 LYS A 5 16.647 6.383 4.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 17.838 5.503 2.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 17.042 4.245 3.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 16.410 4.846 1.588 1.00 0.00 H new ATOM 80 N SER A 6 11.300 6.375 1.406 1.00 0.00 N ATOM 81 CA SER A 6 11.188 7.357 0.329 1.00 0.00 C ATOM 82 C SER A 6 9.745 7.474 -0.157 1.00 0.00 C ATOM 83 O SER A 6 8.845 6.822 0.377 1.00 0.00 O ATOM 84 CB SER A 6 12.101 6.972 -0.840 1.00 0.00 C ATOM 85 OG SER A 6 11.717 5.730 -1.405 1.00 0.00 O ATOM 0 H SER A 6 11.172 5.408 1.108 1.00 0.00 H new ATOM 0 HA SER A 6 11.500 8.325 0.723 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.064 7.749 -1.604 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.133 6.913 -0.494 1.00 0.00 H new ATOM 0 HG SER A 6 12.315 5.510 -2.149 1.00 0.00 H new ATOM 91 N ILE A 7 9.536 8.304 -1.178 1.00 0.00 N ATOM 92 CA ILE A 7 8.206 8.504 -1.747 1.00 0.00 C ATOM 93 C ILE A 7 8.287 8.633 -3.270 1.00 0.00 C ATOM 94 O ILE A 7 8.880 9.582 -3.787 1.00 0.00 O ATOM 95 CB ILE A 7 7.510 9.766 -1.176 1.00 0.00 C ATOM 96 CG1 ILE A 7 7.369 9.683 0.350 1.00 0.00 C ATOM 97 CG2 ILE A 7 6.142 9.956 -1.819 1.00 0.00 C ATOM 98 CD1 ILE A 7 8.658 9.942 1.103 1.00 0.00 C ATOM 0 H ILE A 7 10.272 8.849 -1.628 1.00 0.00 H new ATOM 0 HA ILE A 7 7.615 7.630 -1.475 1.00 0.00 H new ATOM 0 HB ILE A 7 8.136 10.627 -1.412 1.00 0.00 H new ATOM 0 HG12 ILE A 7 6.619 10.404 0.675 1.00 0.00 H new ATOM 0 HG13 ILE A 7 6.997 8.694 0.617 1.00 0.00 H new ATOM 0 HG21 ILE A 7 5.667 10.846 -1.407 1.00 0.00 H new ATOM 0 HG22 ILE A 7 6.259 10.073 -2.896 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.520 9.085 -1.614 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.475 9.865 2.175 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.406 9.205 0.809 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.022 10.942 0.868 1.00 0.00 H new ATOM 110 N PRO A 8 7.683 7.681 -4.011 1.00 0.00 N ATOM 111 CA PRO A 8 6.968 6.535 -3.433 1.00 0.00 C ATOM 112 C PRO A 8 7.919 5.523 -2.788 1.00 0.00 C ATOM 113 O PRO A 8 8.983 5.227 -3.335 1.00 0.00 O ATOM 114 CB PRO A 8 6.251 5.898 -4.635 1.00 0.00 C ATOM 115 CG PRO A 8 6.403 6.870 -5.760 1.00 0.00 C ATOM 116 CD PRO A 8 7.657 7.641 -5.477 1.00 0.00 C ATOM 0 HA PRO A 8 6.291 6.846 -2.637 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.693 4.934 -4.888 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.199 5.718 -4.413 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.472 6.352 -6.716 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.542 7.535 -5.819 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.538 7.146 -5.885 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.625 8.641 -5.909 1.00 0.00 H new ATOM 124 N PRO A 9 7.545 4.976 -1.613 1.00 0.00 N ATOM 125 CA PRO A 9 8.367 3.989 -0.896 1.00 0.00 C ATOM 126 C PRO A 9 8.561 2.704 -1.697 1.00 0.00 C ATOM 127 O PRO A 9 7.601 2.154 -2.242 1.00 0.00 O ATOM 128 CB PRO A 9 7.558 3.689 0.372 1.00 0.00 C ATOM 129 CG PRO A 9 6.166 4.109 0.051 1.00 0.00 C ATOM 130 CD PRO A 9 6.293 5.268 -0.894 1.00 0.00 C ATOM 0 HA PRO A 9 9.369 4.372 -0.702 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.602 2.630 0.626 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.948 4.239 1.228 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.607 3.292 -0.406 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.627 4.398 0.953 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.443 5.329 -1.573 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.345 6.218 -0.362 1.00 0.00 H new ATOM 138 N ILE A 10 9.800 2.220 -1.752 1.00 0.00 N ATOM 139 CA ILE A 10 10.104 0.988 -2.471 1.00 0.00 C ATOM 140 C ILE A 10 9.702 -0.209 -1.617 1.00 0.00 C ATOM 141 O ILE A 10 10.435 -0.609 -0.711 1.00 0.00 O ATOM 142 CB ILE A 10 11.605 0.877 -2.827 1.00 0.00 C ATOM 143 CG1 ILE A 10 12.109 2.173 -3.471 1.00 0.00 C ATOM 144 CG2 ILE A 10 11.847 -0.308 -3.753 1.00 0.00 C ATOM 145 CD1 ILE A 10 11.329 2.588 -4.698 1.00 0.00 C ATOM 0 H ILE A 10 10.606 2.661 -1.309 1.00 0.00 H new ATOM 0 HA ILE A 10 9.539 1.002 -3.403 1.00 0.00 H new ATOM 0 HB ILE A 10 12.163 0.716 -1.905 1.00 0.00 H new ATOM 0 HG12 ILE A 10 12.064 2.975 -2.735 1.00 0.00 H new ATOM 0 HG13 ILE A 10 13.157 2.049 -3.743 1.00 0.00 H new ATOM 0 HG21 ILE A 10 12.908 -0.371 -3.993 1.00 0.00 H new ATOM 0 HG22 ILE A 10 11.532 -1.227 -3.258 1.00 0.00 H new ATOM 0 HG23 ILE A 10 11.274 -0.175 -4.671 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.744 3.513 -5.097 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.395 1.805 -5.453 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.285 2.746 -4.429 1.00 0.00 H new ATOM 157 N CYS A 11 8.522 -0.760 -1.892 1.00 0.00 N ATOM 158 CA CYS A 11 8.017 -1.893 -1.126 1.00 0.00 C ATOM 159 C CYS A 11 8.470 -3.231 -1.711 1.00 0.00 C ATOM 160 O CYS A 11 8.109 -3.593 -2.833 1.00 0.00 O ATOM 161 CB CYS A 11 6.491 -1.836 -1.040 1.00 0.00 C ATOM 162 SG CYS A 11 5.856 -0.374 -0.153 1.00 0.00 S ATOM 0 H CYS A 11 7.901 -0.441 -2.636 1.00 0.00 H new ATOM 0 HA CYS A 11 8.435 -1.821 -0.122 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.079 -1.844 -2.049 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.131 -2.736 -0.542 1.00 0.00 H new