USER MOD reduce.3.24.130724 H: found=0, std=0, add=47, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 48 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 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 55 N ASP A 5 36.288 26.157 6.778 1.00 0.00 N ATOM 56 CA ASP A 5 36.127 25.983 5.352 1.00 0.00 C ATOM 57 C ASP A 5 35.375 27.099 4.636 1.00 0.00 C ATOM 58 O ASP A 5 35.137 28.180 5.166 1.00 0.00 O ATOM 59 CB ASP A 5 35.656 24.575 4.988 1.00 0.00 C ATOM 60 CG ASP A 5 36.473 23.932 3.880 1.00 0.00 C ATOM 61 OD1 ASP A 5 36.975 22.813 4.104 1.00 0.00 O ATOM 62 OD2 ASP A 5 36.713 24.480 2.786 1.00 0.00 O ATOM 0 HA ASP A 5 37.133 26.083 4.946 1.00 0.00 H new ATOM 0 HB2 ASP A 5 35.702 23.944 5.876 1.00 0.00 H new ATOM 0 HB3 ASP A 5 34.611 24.618 4.681 1.00 0.00 H new ATOM 67 N VAL A 6 35.033 26.799 3.379 1.00 0.00 N ATOM 68 CA VAL A 6 33.995 27.419 2.576 1.00 0.00 C ATOM 69 C VAL A 6 33.120 26.460 1.794 1.00 0.00 C ATOM 70 O VAL A 6 32.060 26.855 1.320 1.00 0.00 O ATOM 71 CB VAL A 6 34.422 28.541 1.636 1.00 0.00 C ATOM 72 CG1 VAL A 6 34.838 29.787 2.423 1.00 0.00 C ATOM 73 CG2 VAL A 6 35.504 28.039 0.689 1.00 0.00 C ATOM 0 H VAL A 6 35.515 26.061 2.866 1.00 0.00 H new ATOM 0 HA VAL A 6 33.414 27.869 3.381 1.00 0.00 H new ATOM 0 HB VAL A 6 33.574 28.845 1.022 1.00 0.00 H new ATOM 0 HG11 VAL A 6 35.138 30.572 1.729 1.00 0.00 H new ATOM 0 HG12 VAL A 6 33.998 30.135 3.024 1.00 0.00 H new ATOM 0 HG13 VAL A 6 35.675 29.542 3.077 1.00 0.00 H new ATOM 0 HG21 VAL A 6 35.805 28.845 0.020 1.00 0.00 H new ATOM 0 HG22 VAL A 6 36.366 27.706 1.266 1.00 0.00 H new ATOM 0 HG23 VAL A 6 35.116 27.206 0.102 1.00 0.00 H new ATOM 83 N TYR A 7 33.523 25.201 1.620 1.00 0.00 N ATOM 84 CA TYR A 7 32.800 24.046 1.117 1.00 0.00 C ATOM 85 C TYR A 7 32.234 23.069 2.133 1.00 0.00 C ATOM 86 O TYR A 7 32.907 22.801 3.127 1.00 0.00 O ATOM 87 CB TYR A 7 33.619 23.382 0.005 1.00 0.00 C ATOM 88 CG TYR A 7 33.833 24.235 -1.218 1.00 0.00 C ATOM 89 CD1 TYR A 7 32.848 24.286 -2.219 1.00 0.00 C ATOM 90 CD2 TYR A 7 34.989 25.005 -1.421 1.00 0.00 C ATOM 91 CE1 TYR A 7 32.969 25.045 -3.382 1.00 0.00 C ATOM 92 CE2 TYR A 7 35.111 25.857 -2.524 1.00 0.00 C ATOM 93 CZ TYR A 7 34.089 25.899 -3.485 1.00 0.00 C ATOM 94 OH TYR A 7 34.284 26.763 -4.530 1.00 0.00 O ATOM 0 H TYR A 7 34.480 24.943 1.859 1.00 0.00 H new ATOM 0 HA TYR A 7 31.870 24.443 0.709 1.00 0.00 H new ATOM 0 HB2 TYR A 7 34.591 23.100 0.408 1.00 0.00 H new ATOM 0 HB3 TYR A 7 33.119 22.461 -0.295 1.00 0.00 H new ATOM 0 HD1 TYR A 7 31.948 23.705 -2.080 1.00 0.00 H new ATOM 0 HD2 TYR A 7 35.801 24.938 -0.711 1.00 0.00 H new ATOM 0 HE1 TYR A 7 32.236 24.982 -4.172 1.00 0.00 H new ATOM 0 HE2 TYR A 7 35.987 26.479 -2.635 1.00 0.00 H new ATOM 0 HH TYR A 7 35.121 27.255 -4.396 1.00 0.00 H new ATOM 104 N CYS A 8 31.126 22.391 1.807 1.00 0.00 N ATOM 105 CA CYS A 8 30.830 21.107 2.403 1.00 0.00 C ATOM 106 C CYS A 8 30.029 20.196 1.490 1.00 0.00 C ATOM 107 O CYS A 8 29.082 20.743 0.933 1.00 0.00 O ATOM 108 CB CYS A 8 30.121 21.353 3.732 1.00 0.00 C ATOM 109 SG CYS A 8 29.409 19.866 4.469 1.00 0.00 S ATOM 0 H CYS A 8 30.431 22.718 1.136 1.00 0.00 H new ATOM 0 HA CYS A 8 31.765 20.574 2.573 1.00 0.00 H new ATOM 0 HB2 CYS A 8 30.830 21.791 4.435 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.329 22.086 3.580 1.00 0.00 H new ATOM 0 HG CYS A 8 28.831 20.172 5.593 1.00 0.00 H new ATOM 142 N LYS A 11 28.994 21.946 -1.986 1.00 0.00 N ATOM 143 CA LYS A 11 28.339 23.237 -1.994 1.00 0.00 C ATOM 144 C LYS A 11 29.042 24.208 -1.054 1.00 0.00 C ATOM 145 O LYS A 11 29.936 23.833 -0.302 1.00 0.00 O ATOM 146 CB LYS A 11 26.849 23.046 -1.687 1.00 0.00 C ATOM 147 CG LYS A 11 26.462 22.460 -0.338 1.00 0.00 C ATOM 148 CD LYS A 11 24.976 22.727 -0.123 1.00 0.00 C ATOM 149 CE LYS A 11 24.129 21.472 -0.321 1.00 0.00 C ATOM 150 NZ LYS A 11 23.748 20.964 1.011 1.00 0.00 N ATOM 0 HA LYS A 11 28.408 23.692 -2.982 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.363 24.017 -1.780 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.429 22.404 -2.462 1.00 0.00 H new ATOM 0 HG2 LYS A 11 26.665 21.389 -0.314 1.00 0.00 H new ATOM 0 HG3 LYS A 11 27.051 22.914 0.459 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.820 23.113 0.884 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.644 23.500 -0.816 1.00 0.00 H new ATOM 0 HE2 LYS A 11 23.241 21.701 -0.910 1.00 0.00 H new ATOM 0 HE3 LYS A 11 24.690 20.716 -0.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 23.169 20.107 0.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 24.605 20.736 1.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 23.201 21.690 1.516 1.00 0.00 H new ATOM 164 N TYR A 12 28.488 25.420 -0.951 1.00 0.00 N ATOM 165 CA TYR A 12 28.885 26.462 -0.024 1.00 0.00 C ATOM 166 C TYR A 12 28.441 26.149 1.395 1.00 0.00 C ATOM 167 O TYR A 12 27.376 25.646 1.723 1.00 0.00 O ATOM 168 CB TYR A 12 28.534 27.885 -0.451 1.00 0.00 C ATOM 169 CG TYR A 12 29.718 28.794 -0.665 1.00 0.00 C ATOM 170 CD1 TYR A 12 30.623 28.367 -1.647 1.00 0.00 C ATOM 171 CD2 TYR A 12 29.915 29.938 0.111 1.00 0.00 C ATOM 172 CE1 TYR A 12 31.756 29.166 -1.809 1.00 0.00 C ATOM 173 CE2 TYR A 12 31.049 30.730 -0.057 1.00 0.00 C ATOM 174 CZ TYR A 12 31.971 30.327 -1.037 1.00 0.00 C ATOM 175 OH TYR A 12 33.022 31.161 -1.284 1.00 0.00 O ATOM 0 H TYR A 12 27.711 25.707 -1.547 1.00 0.00 H new ATOM 0 HA TYR A 12 29.975 26.452 -0.044 1.00 0.00 H new ATOM 0 HB2 TYR A 12 27.958 27.840 -1.375 1.00 0.00 H new ATOM 0 HB3 TYR A 12 27.887 28.327 0.307 1.00 0.00 H new ATOM 0 HD1 TYR A 12 30.455 27.479 -2.239 1.00 0.00 H new ATOM 0 HD2 TYR A 12 29.178 30.213 0.851 1.00 0.00 H new ATOM 0 HE1 TYR A 12 32.491 28.887 -2.549 1.00 0.00 H new ATOM 0 HE2 TYR A 12 31.212 31.615 0.540 1.00 0.00 H new ATOM 0 HH TYR A 12 33.003 31.907 -0.649 1.00 0.00 H new