USER MOD reduce.3.24.130724 H: found=0, std=0, add=54, rem=0, adj=2 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 31:sc= 0.0618 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N CYS A 2 1.747 -7.141 3.720 1.00 0.00 N ATOM 24 CA CYS A 2 1.113 -5.887 3.351 1.00 0.00 C ATOM 25 C CYS A 2 1.957 -5.227 2.259 1.00 0.00 C ATOM 26 O CYS A 2 3.160 -5.464 2.170 1.00 0.00 O ATOM 27 CB CYS A 2 0.926 -4.969 4.560 1.00 0.00 C ATOM 28 SG CYS A 2 -0.121 -5.659 5.893 1.00 0.00 S ATOM 0 HA CYS A 2 0.111 -6.082 2.968 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.906 -4.732 4.973 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.487 -4.031 4.221 1.00 0.00 H new ATOM 33 N LYS A 3 1.290 -4.412 1.451 1.00 0.00 N ATOM 34 CA LYS A 3 1.963 -3.718 0.369 1.00 0.00 C ATOM 35 C LYS A 3 1.147 -2.483 -0.026 1.00 0.00 C ATOM 36 O LYS A 3 -0.026 -2.599 -0.378 1.00 0.00 O ATOM 37 CB LYS A 3 2.235 -4.672 -0.794 1.00 0.00 C ATOM 38 CG LYS A 3 3.677 -5.185 -0.760 1.00 0.00 C ATOM 39 CD LYS A 3 3.736 -6.676 -1.101 1.00 0.00 C ATOM 40 CE LYS A 3 2.980 -6.972 -2.398 1.00 0.00 C ATOM 41 NZ LYS A 3 3.329 -8.318 -2.905 1.00 0.00 N ATOM 0 H LYS A 3 0.291 -4.219 1.526 1.00 0.00 H new ATOM 0 HA LYS A 3 2.941 -3.364 0.695 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.545 -5.514 -0.747 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.050 -4.161 -1.739 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.284 -4.622 -1.469 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.103 -5.017 0.229 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.775 -6.989 -1.202 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.306 -7.257 -0.285 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.906 -6.910 -2.222 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.224 -6.220 -3.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.808 -8.503 -3.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.351 -8.364 -3.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.074 -9.033 -2.195 1.00 0.00 H new ATOM 54 N PHE A 4 1.800 -1.332 0.047 1.00 0.00 N ATOM 55 CA PHE A 4 1.149 -0.081 -0.297 1.00 0.00 C ATOM 56 C PHE A 4 1.816 0.568 -1.511 1.00 0.00 C ATOM 57 O PHE A 4 2.961 0.255 -1.836 1.00 0.00 O ATOM 58 CB PHE A 4 1.298 0.848 0.909 1.00 0.00 C ATOM 59 CG PHE A 4 2.643 0.720 1.631 1.00 0.00 C ATOM 60 CD1 PHE A 4 3.730 1.388 1.165 1.00 0.00 C ATOM 61 CD2 PHE A 4 2.748 -0.062 2.740 1.00 0.00 C ATOM 62 CE1 PHE A 4 4.977 1.269 1.834 1.00 0.00 C ATOM 63 CE2 PHE A 4 3.993 -0.181 3.409 1.00 0.00 C ATOM 64 CZ PHE A 4 5.083 0.487 2.942 1.00 0.00 C ATOM 0 H PHE A 4 2.773 -1.241 0.339 1.00 0.00 H new ATOM 0 HA PHE A 4 0.103 -0.262 -0.544 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.171 1.879 0.578 1.00 0.00 H new ATOM 0 HB3 PHE A 4 0.496 0.639 1.617 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.646 2.010 0.286 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.883 -0.592 3.111 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.841 1.800 1.463 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.076 -0.802 4.289 1.00 0.00 H new ATOM 0 HZ PHE A 4 6.031 0.396 3.451 1.00 0.00 H new ATOM 74 N GLU A 5 1.074 1.461 -2.148 1.00 0.00 N ATOM 75 CA GLU A 5 1.579 2.157 -3.318 1.00 0.00 C ATOM 76 C GLU A 5 1.306 3.658 -3.204 1.00 0.00 C ATOM 77 O GLU A 5 0.971 4.310 -4.191 1.00 0.00 O ATOM 78 CB GLU A 5 0.965 1.570 -4.618 1.00 0.00 C ATOM 79 CG GLU A 5 1.934 0.831 -5.600 1.00 0.00 C ATOM 80 CD GLU A 5 1.328 0.034 -6.758 1.00 0.00 C ATOM 81 OE1 GLU A 5 2.006 -0.550 -7.592 1.00 0.00 O ATOM 0 H GLU A 5 0.126 1.719 -1.875 1.00 0.00 H new ATOM 0 HA GLU A 5 2.658 2.012 -3.369 1.00 0.00 H new ATOM 0 HB2 GLU A 5 0.177 0.873 -4.334 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.489 2.385 -5.164 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.607 1.576 -6.026 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.546 0.148 -5.011 1.00 0.00 H new ATOM 146 N THR A 8 -2.842 4.666 -2.653 1.00 0.00 N ATOM 147 CA THR A 8 -3.669 3.714 -3.374 1.00 0.00 C ATOM 148 C THR A 8 -3.518 2.313 -2.773 1.00 0.00 C ATOM 149 O THR A 8 -4.012 1.337 -3.336 1.00 0.00 O ATOM 150 CB THR A 8 -3.289 3.783 -4.854 1.00 0.00 C ATOM 151 OG1 THR A 8 -3.817 5.032 -5.290 1.00 0.00 O ATOM 152 CG2 THR A 8 -4.036 2.748 -5.700 1.00 0.00 C ATOM 0 HA THR A 8 -4.727 3.961 -3.283 1.00 0.00 H new ATOM 0 HB THR A 8 -2.215 3.632 -4.960 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.807 5.669 -4.545 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.729 2.840 -6.742 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.802 1.746 -5.340 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.109 2.920 -5.621 1.00 0.00 H new ATOM 160 N PHE A 9 -2.834 2.262 -1.641 1.00 0.00 N ATOM 161 CA PHE A 9 -2.613 0.998 -0.958 1.00 0.00 C ATOM 162 C PHE A 9 -3.826 0.077 -1.100 1.00 0.00 C ATOM 163 O PHE A 9 -4.966 0.538 -1.072 1.00 0.00 O ATOM 164 CB PHE A 9 -2.404 1.320 0.523 1.00 0.00 C ATOM 165 CG PHE A 9 -2.753 0.167 1.467 1.00 0.00 C ATOM 166 CD1 PHE A 9 -2.231 -1.070 1.249 1.00 0.00 C ATOM 167 CD2 PHE A 9 -3.583 0.381 2.524 1.00 0.00 C ATOM 168 CE1 PHE A 9 -2.554 -2.140 2.125 1.00 0.00 C ATOM 169 CE2 PHE A 9 -3.905 -0.689 3.400 1.00 0.00 C ATOM 170 CZ PHE A 9 -3.385 -1.926 3.181 1.00 0.00 C ATOM 0 H PHE A 9 -2.425 3.074 -1.179 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.752 0.489 -1.390 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.363 1.601 0.679 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.011 2.187 0.785 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.571 -1.238 0.410 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.996 1.364 2.696 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.140 -3.123 1.953 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -4.563 -0.520 4.240 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.632 -2.740 3.846 1.00 0.00 H new ATOM 204 N SER A 11 -5.291 -4.268 -0.380 1.00 0.00 N ATOM 205 CA SER A 11 -5.131 -5.491 0.388 1.00 0.00 C ATOM 206 C SER A 11 -4.664 -5.158 1.807 1.00 0.00 C ATOM 207 O SER A 11 -4.596 -3.991 2.186 1.00 0.00 O ATOM 208 CB SER A 11 -4.148 -6.452 -0.324 1.00 0.00 C ATOM 209 OG SER A 11 -2.777 -6.086 -0.138 1.00 0.00 O ATOM 0 HA SER A 11 -6.093 -5.999 0.459 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.302 -7.464 0.050 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.373 -6.469 -1.390 1.00 0.00 H new ATOM 0 HG SER A 11 -2.201 -6.726 -0.606 1.00 0.00 H new ATOM 215 N CYS A 12 -4.356 -6.208 2.556 1.00 0.00 N ATOM 216 CA CYS A 12 -3.898 -6.044 3.926 1.00 0.00 C ATOM 217 C CYS A 12 -4.978 -5.290 4.705 1.00 0.00 C ATOM 218 O CYS A 12 -5.701 -4.369 4.097 1.00 0.00 O ATOM 219 CB CYS A 12 -2.547 -5.332 3.987 1.00 0.00 C ATOM 220 SG CYS A 12 -1.966 -4.929 5.675 1.00 0.00 S ATOM 0 H CYS A 12 -4.415 -7.176 2.240 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.740 -7.022 4.381 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.800 -5.959 3.501 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.612 -4.409 3.411 1.00 0.00 H new