USER MOD reduce.3.24.130724 H: found=0, std=0, add=57, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 55 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 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -0.706 X(o=-0.71,f=-0.24) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 2 -0.963 5.383 0.685 1.00 0.00 N ATOM 18 CA CYS A 2 -0.004 4.341 0.362 1.00 0.00 C ATOM 19 C CYS A 2 0.729 4.743 -0.920 1.00 0.00 C ATOM 20 O CYS A 2 0.124 4.813 -1.989 1.00 0.00 O ATOM 21 CB CYS A 2 -0.677 2.974 0.230 1.00 0.00 C ATOM 22 SG CYS A 2 -0.383 1.835 1.632 1.00 0.00 S ATOM 0 HA CYS A 2 0.716 4.241 1.175 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.751 3.123 0.120 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.326 2.499 -0.686 1.00 0.00 H new ATOM 27 N CYS A 3 2.021 4.996 -0.771 1.00 0.00 N ATOM 28 CA CYS A 3 2.842 5.390 -1.903 1.00 0.00 C ATOM 29 C CYS A 3 4.196 4.688 -1.781 1.00 0.00 C ATOM 30 O CYS A 3 5.231 5.344 -1.678 1.00 0.00 O ATOM 31 CB CYS A 3 2.992 6.910 -1.993 1.00 0.00 C ATOM 32 SG CYS A 3 3.681 7.521 -3.574 1.00 0.00 S ATOM 0 H CYS A 3 2.519 4.936 0.117 1.00 0.00 H new ATOM 0 HA CYS A 3 2.358 5.085 -2.830 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.015 7.367 -1.838 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.634 7.246 -1.179 1.00 0.00 H new ATOM 0 HG CYS A 3 3.762 8.818 -3.540 1.00 0.00 H new ATOM 69 N PRO A 5 6.106 0.369 -3.059 1.00 0.00 N ATOM 70 CA PRO A 5 5.958 -1.007 -3.500 1.00 0.00 C ATOM 71 C PRO A 5 6.057 -1.975 -2.319 1.00 0.00 C ATOM 72 O PRO A 5 5.968 -3.189 -2.497 1.00 0.00 O ATOM 73 CB PRO A 5 7.059 -1.211 -4.528 1.00 0.00 C ATOM 74 CG PRO A 5 8.066 -0.099 -4.287 1.00 0.00 C ATOM 75 CD PRO A 5 7.411 0.937 -3.388 1.00 0.00 C ATOM 0 HA PRO A 5 4.980 -1.205 -3.938 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.524 -2.190 -4.413 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.661 -1.164 -5.541 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.967 -0.495 -3.819 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.369 0.353 -5.232 1.00 0.00 H new ATOM 0 HD2 PRO A 5 8.004 1.114 -2.490 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.309 1.895 -3.897 1.00 0.00 H new ATOM 83 N ALA A 6 6.239 -1.401 -1.139 1.00 0.00 N ATOM 84 CA ALA A 6 6.350 -2.197 0.071 1.00 0.00 C ATOM 85 C ALA A 6 5.005 -2.200 0.800 1.00 0.00 C ATOM 86 O ALA A 6 4.900 -2.711 1.915 1.00 0.00 O ATOM 87 CB ALA A 6 7.483 -1.649 0.941 1.00 0.00 C ATOM 0 H ALA A 6 6.312 -0.394 -0.995 1.00 0.00 H new ATOM 0 HA ALA A 6 6.596 -3.231 -0.172 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.566 -2.246 1.849 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.421 -1.696 0.388 1.00 0.00 H new ATOM 0 HB3 ALA A 6 7.270 -0.614 1.206 1.00 0.00 H new ATOM 93 N CYS A 7 4.010 -1.624 0.142 1.00 0.00 N ATOM 94 CA CYS A 7 2.676 -1.554 0.713 1.00 0.00 C ATOM 95 C CYS A 7 1.940 -2.852 0.376 1.00 0.00 C ATOM 96 O CYS A 7 0.919 -3.167 0.985 1.00 0.00 O ATOM 97 CB CYS A 7 1.914 -0.322 0.221 1.00 0.00 C ATOM 98 SG CYS A 7 1.597 0.947 1.501 1.00 0.00 S ATOM 0 H CYS A 7 4.101 -1.201 -0.782 1.00 0.00 H new ATOM 0 HA CYS A 7 2.747 -1.448 1.796 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.478 0.135 -0.592 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.959 -0.645 -0.195 1.00 0.00 H new ATOM 103 N GLY A 8 2.487 -3.571 -0.593 1.00 0.00 N ATOM 104 CA GLY A 8 1.896 -4.828 -1.019 1.00 0.00 C ATOM 105 C GLY A 8 1.262 -4.694 -2.405 1.00 0.00 C ATOM 106 O GLY A 8 1.949 -4.395 -3.379 1.00 0.00 O ATOM 0 H GLY A 8 3.334 -3.307 -1.096 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.660 -5.605 -1.038 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.141 -5.141 -0.298 1.00 0.00 H new ATOM 110 N ARG A 9 -0.043 -4.923 -2.448 1.00 0.00 N ATOM 111 CA ARG A 9 -0.777 -4.832 -3.699 1.00 0.00 C ATOM 112 C ARG A 9 -1.809 -3.705 -3.627 1.00 0.00 C ATOM 113 O ARG A 9 -2.614 -3.536 -4.542 1.00 0.00 O ATOM 114 CB ARG A 9 -1.490 -6.148 -4.016 1.00 0.00 C ATOM 115 CG ARG A 9 -2.625 -6.410 -3.023 1.00 0.00 C ATOM 116 CD ARG A 9 -3.167 -7.832 -3.174 1.00 0.00 C ATOM 117 NE ARG A 9 -3.783 -8.276 -1.904 1.00 0.00 N ATOM 118 CZ ARG A 9 -3.099 -8.457 -0.754 1.00 0.00 C ATOM 119 NH1 ARG A 9 -1.769 -8.233 -0.705 1.00 0.00 N ATOM 120 NH2 ARG A 9 -3.751 -8.856 0.323 1.00 0.00 N ATOM 0 H ARG A 9 -0.610 -5.171 -1.637 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.058 -4.622 -4.491 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.889 -6.114 -5.030 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.775 -6.970 -3.982 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.265 -6.260 -2.005 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.428 -5.691 -3.185 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.904 -7.866 -3.977 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.360 -8.510 -3.453 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.787 -8.457 -1.897 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.273 -7.924 -1.541 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.260 -8.372 0.168 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.756 -9.023 0.278 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.249 -8.998 1.200 1.00 0.00 H new ATOM 133 N HIS A 10 -1.753 -2.962 -2.531 1.00 0.00 N ATOM 134 CA HIS A 10 -2.673 -1.856 -2.328 1.00 0.00 C ATOM 135 C HIS A 10 -1.927 -0.531 -2.496 1.00 0.00 C ATOM 136 O HIS A 10 -2.288 0.471 -1.880 1.00 0.00 O ATOM 137 CB HIS A 10 -3.374 -1.975 -0.974 1.00 0.00 C ATOM 138 CG HIS A 10 -4.868 -1.766 -1.035 1.00 0.00 C ATOM 139 ND1 HIS A 10 -5.664 -1.699 0.095 1.00 0.00 N ATOM 140 CD2 HIS A 10 -5.703 -1.609 -2.103 1.00 0.00 C ATOM 141 CE1 HIS A 10 -6.918 -1.511 -0.286 1.00 0.00 C ATOM 142 NE2 HIS A 10 -6.941 -1.456 -1.649 1.00 0.00 N ATOM 0 H HIS A 10 -1.084 -3.105 -1.774 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.459 -1.888 -3.082 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.172 -2.962 -0.558 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.943 -1.246 -0.288 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.407 -1.609 -3.142 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.773 -1.418 0.368 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -7.772 -1.320 -2.224 1.00 0.00 H new ATOM 150 N TYR A 11 -0.900 -0.568 -3.332 1.00 0.00 N ATOM 151 CA TYR A 11 -0.100 0.617 -3.588 1.00 0.00 C ATOM 152 C TYR A 11 -0.879 1.633 -4.426 1.00 0.00 C ATOM 153 O TYR A 11 -0.960 1.505 -5.647 1.00 0.00 O ATOM 154 CB TYR A 11 1.116 0.141 -4.386 1.00 0.00 C ATOM 155 CG TYR A 11 1.789 1.241 -5.209 1.00 0.00 C ATOM 156 CD1 TYR A 11 2.754 2.042 -4.633 1.00 0.00 C ATOM 157 CD2 TYR A 11 1.431 1.432 -6.528 1.00 0.00 C ATOM 158 CE1 TYR A 11 3.388 3.077 -5.408 1.00 0.00 C ATOM 159 CE2 TYR A 11 2.065 2.467 -7.304 1.00 0.00 C ATOM 160 CZ TYR A 11 3.012 3.238 -6.705 1.00 0.00 C ATOM 161 OH TYR A 11 3.611 4.216 -7.437 1.00 0.00 O ATOM 0 H TYR A 11 -0.603 -1.401 -3.841 1.00 0.00 H new ATOM 0 HA TYR A 11 0.178 1.102 -2.652 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.847 -0.282 -3.697 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.807 -0.662 -5.055 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.034 1.893 -3.601 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.675 0.805 -6.979 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.145 3.711 -4.969 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.795 2.627 -8.337 1.00 0.00 H new ATOM 0 HH TYR A 11 3.245 4.215 -8.346 1.00 0.00 H new