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= -0.022 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 2 -1.109 5.411 1.115 1.00 0.00 N ATOM 18 CA CYS A 2 -0.190 4.317 0.848 1.00 0.00 C ATOM 19 C CYS A 2 0.629 4.671 -0.395 1.00 0.00 C ATOM 20 O CYS A 2 0.149 4.529 -1.519 1.00 0.00 O ATOM 21 CB CYS A 2 -0.926 2.986 0.687 1.00 0.00 C ATOM 22 SG CYS A 2 -0.494 1.715 1.931 1.00 0.00 S ATOM 0 HA CYS A 2 0.480 4.185 1.698 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.999 3.172 0.736 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.716 2.589 -0.306 1.00 0.00 H new ATOM 27 N CYS A 3 1.850 5.124 -0.152 1.00 0.00 N ATOM 28 CA CYS A 3 2.739 5.499 -1.238 1.00 0.00 C ATOM 29 C CYS A 3 4.076 4.784 -1.032 1.00 0.00 C ATOM 30 O CYS A 3 5.072 5.412 -0.676 1.00 0.00 O ATOM 31 CB CYS A 3 2.912 7.016 -1.329 1.00 0.00 C ATOM 32 SG CYS A 3 1.423 7.986 -0.891 1.00 0.00 S ATOM 0 H CYS A 3 2.245 5.240 0.781 1.00 0.00 H new ATOM 0 HA CYS A 3 2.305 5.191 -2.189 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.729 7.314 -0.672 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.210 7.273 -2.345 1.00 0.00 H new ATOM 0 HG CYS A 3 1.684 9.255 -1.001 1.00 0.00 H new ATOM 69 N PRO A 5 6.196 0.596 -2.504 1.00 0.00 N ATOM 70 CA PRO A 5 6.123 -0.762 -3.014 1.00 0.00 C ATOM 71 C PRO A 5 6.150 -1.780 -1.872 1.00 0.00 C ATOM 72 O PRO A 5 6.110 -2.986 -2.110 1.00 0.00 O ATOM 73 CB PRO A 5 7.310 -0.893 -3.955 1.00 0.00 C ATOM 74 CG PRO A 5 8.263 0.231 -3.582 1.00 0.00 C ATOM 75 CD PRO A 5 7.507 1.209 -2.697 1.00 0.00 C ATOM 0 HA PRO A 5 5.190 -0.964 -3.540 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.790 -1.865 -3.845 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.995 -0.809 -4.995 1.00 0.00 H new ATOM 0 HG2 PRO A 5 9.133 -0.164 -3.058 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.631 0.732 -4.477 1.00 0.00 H new ATOM 0 HD2 PRO A 5 8.018 1.359 -1.746 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.421 2.187 -3.171 1.00 0.00 H new ATOM 83 N ALA A 6 6.218 -1.256 -0.657 1.00 0.00 N ATOM 84 CA ALA A 6 6.251 -2.104 0.523 1.00 0.00 C ATOM 85 C ALA A 6 4.843 -2.203 1.113 1.00 0.00 C ATOM 86 O ALA A 6 4.652 -2.796 2.173 1.00 0.00 O ATOM 87 CB ALA A 6 7.266 -1.547 1.524 1.00 0.00 C ATOM 0 H ALA A 6 6.251 -0.255 -0.464 1.00 0.00 H new ATOM 0 HA ALA A 6 6.571 -3.113 0.263 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.291 -2.183 2.409 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.255 -1.525 1.065 1.00 0.00 H new ATOM 0 HB3 ALA A 6 6.976 -0.536 1.811 1.00 0.00 H new ATOM 93 N CYS A 7 3.895 -1.613 0.401 1.00 0.00 N ATOM 94 CA CYS A 7 2.510 -1.627 0.842 1.00 0.00 C ATOM 95 C CYS A 7 1.862 -2.922 0.347 1.00 0.00 C ATOM 96 O CYS A 7 0.812 -3.324 0.844 1.00 0.00 O ATOM 97 CB CYS A 7 1.751 -0.389 0.362 1.00 0.00 C ATOM 98 SG CYS A 7 1.466 0.883 1.647 1.00 0.00 S ATOM 0 H CYS A 7 4.058 -1.122 -0.478 1.00 0.00 H new ATOM 0 HA CYS A 7 2.472 -1.596 1.931 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.305 0.063 -0.460 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.787 -0.704 -0.038 1.00 0.00 H new ATOM 103 N GLY A 8 2.515 -3.538 -0.628 1.00 0.00 N ATOM 104 CA GLY A 8 2.016 -4.778 -1.196 1.00 0.00 C ATOM 105 C GLY A 8 1.425 -4.545 -2.588 1.00 0.00 C ATOM 106 O GLY A 8 2.125 -4.101 -3.497 1.00 0.00 O ATOM 0 H GLY A 8 3.386 -3.201 -1.039 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.825 -5.505 -1.258 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.255 -5.202 -0.540 1.00 0.00 H new ATOM 110 N ARG A 9 0.143 -4.856 -2.711 1.00 0.00 N ATOM 111 CA ARG A 9 -0.549 -4.686 -3.977 1.00 0.00 C ATOM 112 C ARG A 9 -1.679 -3.664 -3.831 1.00 0.00 C ATOM 113 O ARG A 9 -2.461 -3.461 -4.759 1.00 0.00 O ATOM 114 CB ARG A 9 -1.131 -6.012 -4.470 1.00 0.00 C ATOM 115 CG ARG A 9 -2.185 -6.544 -3.497 1.00 0.00 C ATOM 116 CD ARG A 9 -2.599 -7.970 -3.862 1.00 0.00 C ATOM 117 NE ARG A 9 -3.957 -8.252 -3.344 1.00 0.00 N ATOM 118 CZ ARG A 9 -5.072 -7.611 -3.756 1.00 0.00 C ATOM 119 NH1 ARG A 9 -4.999 -6.645 -4.696 1.00 0.00 N ATOM 120 NH2 ARG A 9 -6.234 -7.943 -3.225 1.00 0.00 N ATOM 0 H ARG A 9 -0.434 -5.225 -1.955 1.00 0.00 H new ATOM 0 HA ARG A 9 0.178 -4.328 -4.706 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.577 -5.874 -5.455 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.332 -6.745 -4.582 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.790 -6.525 -2.481 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.059 -5.893 -3.511 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.580 -8.097 -4.944 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.887 -8.682 -3.445 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.057 -8.975 -2.632 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.097 -6.394 -5.101 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.846 -6.166 -5.002 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.280 -8.674 -2.515 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.086 -7.469 -3.525 1.00 0.00 H new ATOM 133 N HIS A 10 -1.729 -3.049 -2.659 1.00 0.00 N ATOM 134 CA HIS A 10 -2.751 -2.053 -2.380 1.00 0.00 C ATOM 135 C HIS A 10 -2.131 -0.655 -2.424 1.00 0.00 C ATOM 136 O HIS A 10 -2.578 0.248 -1.720 1.00 0.00 O ATOM 137 CB HIS A 10 -3.450 -2.350 -1.052 1.00 0.00 C ATOM 138 CG HIS A 10 -4.916 -2.683 -1.190 1.00 0.00 C ATOM 139 ND1 HIS A 10 -5.389 -3.983 -1.229 1.00 0.00 N ATOM 140 CD2 HIS A 10 -6.008 -1.873 -1.298 1.00 0.00 C ATOM 141 CE1 HIS A 10 -6.707 -3.945 -1.355 1.00 0.00 C ATOM 142 NE2 HIS A 10 -7.089 -2.636 -1.398 1.00 0.00 N ATOM 0 H HIS A 10 -1.079 -3.220 -1.892 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.523 -2.094 -3.148 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.943 -3.183 -0.565 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.345 -1.486 -0.397 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.995 -0.793 -1.302 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.364 -4.800 -1.413 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -8.047 -2.299 -1.492 1.00 0.00 H new ATOM 150 N TYR A 11 -1.110 -0.522 -3.259 1.00 0.00 N ATOM 151 CA TYR A 11 -0.424 0.751 -3.404 1.00 0.00 C ATOM 152 C TYR A 11 -1.372 1.827 -3.939 1.00 0.00 C ATOM 153 O TYR A 11 -1.915 1.693 -5.034 1.00 0.00 O ATOM 154 CB TYR A 11 0.689 0.515 -4.427 1.00 0.00 C ATOM 155 CG TYR A 11 1.698 1.661 -4.524 1.00 0.00 C ATOM 156 CD1 TYR A 11 1.287 2.909 -4.948 1.00 0.00 C ATOM 157 CD2 TYR A 11 3.019 1.448 -4.187 1.00 0.00 C ATOM 158 CE1 TYR A 11 2.237 3.987 -5.039 1.00 0.00 C ATOM 159 CE2 TYR A 11 3.969 2.526 -4.278 1.00 0.00 C ATOM 160 CZ TYR A 11 3.531 3.743 -4.699 1.00 0.00 C ATOM 161 OH TYR A 11 4.428 4.761 -4.785 1.00 0.00 O ATOM 0 H TYR A 11 -0.742 -1.274 -3.841 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.043 1.094 -2.442 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.219 -0.401 -4.167 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.240 0.356 -5.407 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.253 3.077 -5.211 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.341 0.472 -3.855 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.929 4.968 -5.370 1.00 0.00 H new ATOM 0 HE2 TYR A 11 5.006 2.372 -4.018 1.00 0.00 H new ATOM 0 HH TYR A 11 5.313 4.442 -4.510 1.00 0.00 H new