USER MOD reduce.3.24.130724 H: found=0, std=0, add=54, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 47 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 -24:sc= -2.31 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 4.477 -6.001 0.894 1.00 0.00 N ATOM 22 CA CYS A 2 3.066 -6.354 0.918 1.00 0.00 C ATOM 23 C CYS A 2 2.328 -5.442 -0.064 1.00 0.00 C ATOM 24 O CYS A 2 2.129 -5.803 -1.224 1.00 0.00 O ATOM 25 CB CYS A 2 2.485 -6.262 2.328 1.00 0.00 C ATOM 26 SG CYS A 2 2.024 -7.871 3.074 1.00 0.00 S ATOM 0 HA CYS A 2 2.942 -7.393 0.612 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.213 -5.773 2.975 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.602 -5.623 2.301 1.00 0.00 H new ATOM 30 N LYS A 3 1.939 -4.278 0.437 1.00 0.00 N ATOM 31 CA LYS A 3 1.227 -3.312 -0.383 1.00 0.00 C ATOM 32 C LYS A 3 0.704 -2.183 0.507 1.00 0.00 C ATOM 33 O LYS A 3 -0.447 -1.770 0.383 1.00 0.00 O ATOM 34 CB LYS A 3 0.135 -4.005 -1.200 1.00 0.00 C ATOM 35 CG LYS A 3 0.466 -3.976 -2.693 1.00 0.00 C ATOM 36 CD LYS A 3 -0.298 -5.067 -3.447 1.00 0.00 C ATOM 37 CE LYS A 3 0.093 -5.089 -4.925 1.00 0.00 C ATOM 38 NZ LYS A 3 -0.907 -5.841 -5.715 1.00 0.00 N ATOM 0 H LYS A 3 2.103 -3.982 1.399 1.00 0.00 H new ATOM 0 HA LYS A 3 1.900 -2.860 -1.111 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.027 -5.038 -0.868 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.822 -3.513 -1.026 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.214 -2.999 -3.106 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.538 -4.114 -2.834 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -0.090 -6.038 -2.998 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.370 -4.896 -3.353 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.170 -4.069 -5.302 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.075 -5.547 -5.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.626 -5.846 -6.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.961 -6.819 -5.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.838 -5.387 -5.619 1.00 0.00 H new ATOM 47 N PHE A 4 1.578 -1.715 1.388 1.00 0.00 N ATOM 48 CA PHE A 4 1.220 -0.642 2.299 1.00 0.00 C ATOM 49 C PHE A 4 0.613 0.542 1.541 1.00 0.00 C ATOM 50 O PHE A 4 -0.187 1.294 2.095 1.00 0.00 O ATOM 51 CB PHE A 4 2.510 -0.185 2.983 1.00 0.00 C ATOM 52 CG PHE A 4 2.676 -0.710 4.409 1.00 0.00 C ATOM 53 CD1 PHE A 4 2.545 -2.039 4.665 1.00 0.00 C ATOM 54 CD2 PHE A 4 2.958 0.152 5.424 1.00 0.00 C ATOM 55 CE1 PHE A 4 2.700 -2.527 5.990 1.00 0.00 C ATOM 56 CE2 PHE A 4 3.112 -0.336 6.747 1.00 0.00 C ATOM 57 CZ PHE A 4 2.979 -1.665 7.003 1.00 0.00 C ATOM 0 H PHE A 4 2.533 -2.060 1.489 1.00 0.00 H new ATOM 0 HA PHE A 4 0.482 -0.997 3.018 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.361 -0.511 2.385 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.533 0.905 3.003 1.00 0.00 H new ATOM 0 HD1 PHE A 4 2.323 -2.724 3.860 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.065 1.208 5.222 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.596 -3.583 6.192 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.335 0.349 7.552 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.095 -2.035 8.011 1.00 0.00 H new ATOM 66 N GLU A 5 1.017 0.669 0.286 1.00 0.00 N ATOM 67 CA GLU A 5 0.523 1.747 -0.554 1.00 0.00 C ATOM 68 C GLU A 5 0.807 3.102 0.100 1.00 0.00 C ATOM 69 O GLU A 5 1.063 3.174 1.300 1.00 0.00 O ATOM 70 CB GLU A 5 -0.971 1.579 -0.842 1.00 0.00 C ATOM 71 CG GLU A 5 -1.227 1.427 -2.342 1.00 0.00 C ATOM 72 CD GLU A 5 -0.671 0.100 -2.862 1.00 0.00 C ATOM 73 OE1 GLU A 5 0.285 0.096 -3.653 1.00 0.00 O ATOM 0 H GLU A 5 1.681 0.043 -0.170 1.00 0.00 H new ATOM 0 HA GLU A 5 1.049 1.708 -1.508 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.350 0.704 -0.314 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.517 2.442 -0.462 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.298 1.479 -2.539 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.764 2.255 -2.879 1.00 0.00 H new ATOM 138 N THR A 8 -3.100 4.465 0.413 1.00 0.00 N ATOM 139 CA THR A 8 -3.854 3.246 0.646 1.00 0.00 C ATOM 140 C THR A 8 -3.116 2.345 1.637 1.00 0.00 C ATOM 141 O THR A 8 -2.092 2.736 2.196 1.00 0.00 O ATOM 142 CB THR A 8 -4.109 2.581 -0.707 1.00 0.00 C ATOM 143 OG1 THR A 8 -3.207 3.241 -1.594 1.00 0.00 O ATOM 144 CG2 THR A 8 -5.493 2.910 -1.272 1.00 0.00 C ATOM 0 HA THR A 8 -4.819 3.459 1.105 1.00 0.00 H new ATOM 0 HB THR A 8 -4.007 1.501 -0.604 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.985 4.126 -1.236 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.621 2.412 -2.233 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.260 2.564 -0.579 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.584 3.988 -1.406 1.00 0.00 H new ATOM 152 N PHE A 9 -3.665 1.152 1.826 1.00 0.00 N ATOM 153 CA PHE A 9 -3.071 0.191 2.739 1.00 0.00 C ATOM 154 C PHE A 9 -3.654 -1.207 2.521 1.00 0.00 C ATOM 155 O PHE A 9 -3.823 -1.968 3.472 1.00 0.00 O ATOM 156 CB PHE A 9 -3.406 0.656 4.157 1.00 0.00 C ATOM 157 CG PHE A 9 -2.183 0.842 5.057 1.00 0.00 C ATOM 158 CD1 PHE A 9 -1.668 -0.220 5.733 1.00 0.00 C ATOM 159 CD2 PHE A 9 -1.612 2.069 5.183 1.00 0.00 C ATOM 160 CE1 PHE A 9 -0.533 -0.046 6.567 1.00 0.00 C ATOM 161 CE2 PHE A 9 -0.478 2.243 6.018 1.00 0.00 C ATOM 162 CZ PHE A 9 0.038 1.181 6.692 1.00 0.00 C ATOM 0 H PHE A 9 -4.514 0.831 1.362 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.995 0.135 2.573 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.949 1.599 4.100 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.076 -0.070 4.618 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.122 -1.195 5.635 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.022 2.912 4.647 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.123 -0.889 7.103 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.025 3.218 6.118 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.902 1.312 7.327 1.00 0.00 H new ATOM 197 N SER A 11 -2.510 -3.727 1.876 1.00 0.00 N ATOM 198 CA SER A 11 -1.722 -4.689 2.627 1.00 0.00 C ATOM 199 C SER A 11 -1.903 -6.089 2.036 1.00 0.00 C ATOM 200 O SER A 11 -2.966 -6.693 2.177 1.00 0.00 O ATOM 201 CB SER A 11 -2.109 -4.684 4.107 1.00 0.00 C ATOM 202 OG SER A 11 -1.389 -3.700 4.845 1.00 0.00 O ATOM 0 HA SER A 11 -0.673 -4.403 2.553 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.179 -4.497 4.201 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.919 -5.668 4.535 1.00 0.00 H new ATOM 0 HG SER A 11 -1.666 -3.728 5.785 1.00 0.00 H new ATOM 207 N CYS A 12 -0.850 -6.563 1.389 1.00 0.00 N ATOM 208 CA CYS A 12 -0.878 -7.880 0.777 1.00 0.00 C ATOM 209 C CYS A 12 -1.551 -8.850 1.751 1.00 0.00 C ATOM 210 O CYS A 12 -1.601 -8.591 2.953 1.00 0.00 O ATOM 211 CB CYS A 12 0.522 -8.352 0.377 1.00 0.00 C ATOM 212 SG CYS A 12 1.465 -9.169 1.714 1.00 0.00 S ATOM 0 H CYS A 12 0.029 -6.058 1.275 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.452 -7.839 -0.148 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.432 -9.044 -0.460 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.092 -7.494 0.021 1.00 0.00 H new