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 36.500 26.708 7.033 1.00 0.00 N ATOM 56 CA ASP A 5 36.423 26.341 5.629 1.00 0.00 C ATOM 57 C ASP A 5 35.589 27.218 4.704 1.00 0.00 C ATOM 58 O ASP A 5 35.288 28.375 4.979 1.00 0.00 O ATOM 59 CB ASP A 5 36.037 24.865 5.589 1.00 0.00 C ATOM 60 CG ASP A 5 36.966 24.285 4.533 1.00 0.00 C ATOM 61 OD1 ASP A 5 38.188 24.110 4.732 1.00 0.00 O ATOM 62 OD2 ASP A 5 36.460 24.100 3.403 1.00 0.00 O ATOM 0 HA ASP A 5 37.405 26.523 5.192 1.00 0.00 H new ATOM 0 HB2 ASP A 5 36.181 24.386 6.557 1.00 0.00 H new ATOM 0 HB3 ASP A 5 34.989 24.731 5.320 1.00 0.00 H new ATOM 67 N VAL A 6 35.247 26.618 3.560 1.00 0.00 N ATOM 68 CA VAL A 6 34.561 27.119 2.396 1.00 0.00 C ATOM 69 C VAL A 6 33.533 26.151 1.830 1.00 0.00 C ATOM 70 O VAL A 6 32.501 26.583 1.328 1.00 0.00 O ATOM 71 CB VAL A 6 35.594 27.382 1.306 1.00 0.00 C ATOM 72 CG1 VAL A 6 36.463 28.592 1.612 1.00 0.00 C ATOM 73 CG2 VAL A 6 36.691 26.335 1.098 1.00 0.00 C ATOM 0 H VAL A 6 35.485 25.635 3.426 1.00 0.00 H new ATOM 0 HA VAL A 6 34.031 28.019 2.706 1.00 0.00 H new ATOM 0 HB VAL A 6 34.924 27.449 0.449 1.00 0.00 H new ATOM 0 HG11 VAL A 6 37.182 28.737 0.806 1.00 0.00 H new ATOM 0 HG12 VAL A 6 35.835 29.478 1.701 1.00 0.00 H new ATOM 0 HG13 VAL A 6 36.996 28.430 2.549 1.00 0.00 H new ATOM 0 HG21 VAL A 6 37.351 26.655 0.292 1.00 0.00 H new ATOM 0 HG22 VAL A 6 37.267 26.224 2.017 1.00 0.00 H new ATOM 0 HG23 VAL A 6 36.237 25.379 0.837 1.00 0.00 H new ATOM 83 N TYR A 7 33.719 24.839 2.033 1.00 0.00 N ATOM 84 CA TYR A 7 32.984 23.842 1.284 1.00 0.00 C ATOM 85 C TYR A 7 32.567 22.638 2.122 1.00 0.00 C ATOM 86 O TYR A 7 33.332 22.180 2.972 1.00 0.00 O ATOM 87 CB TYR A 7 33.932 23.390 0.175 1.00 0.00 C ATOM 88 CG TYR A 7 34.057 24.283 -1.042 1.00 0.00 C ATOM 89 CD1 TYR A 7 32.830 24.653 -1.621 1.00 0.00 C ATOM 90 CD2 TYR A 7 35.310 24.661 -1.516 1.00 0.00 C ATOM 91 CE1 TYR A 7 32.805 25.590 -2.659 1.00 0.00 C ATOM 92 CE2 TYR A 7 35.287 25.516 -2.633 1.00 0.00 C ATOM 93 CZ TYR A 7 34.061 25.922 -3.200 1.00 0.00 C ATOM 94 OH TYR A 7 34.085 26.677 -4.332 1.00 0.00 O ATOM 0 H TYR A 7 34.376 24.456 2.713 1.00 0.00 H new ATOM 0 HA TYR A 7 32.054 24.273 0.913 1.00 0.00 H new ATOM 0 HB2 TYR A 7 34.925 23.271 0.609 1.00 0.00 H new ATOM 0 HB3 TYR A 7 33.611 22.404 -0.162 1.00 0.00 H new ATOM 0 HD1 TYR A 7 31.909 24.215 -1.265 1.00 0.00 H new ATOM 0 HD2 TYR A 7 36.230 24.324 -1.061 1.00 0.00 H new ATOM 0 HE1 TYR A 7 31.886 26.028 -3.020 1.00 0.00 H new ATOM 0 HE2 TYR A 7 36.216 25.864 -3.060 1.00 0.00 H new ATOM 0 HH TYR A 7 35.014 26.836 -4.600 1.00 0.00 H new ATOM 104 N CYS A 8 31.348 22.120 1.938 1.00 0.00 N ATOM 105 CA CYS A 8 30.849 20.835 2.385 1.00 0.00 C ATOM 106 C CYS A 8 29.884 20.251 1.370 1.00 0.00 C ATOM 107 O CYS A 8 29.053 20.976 0.842 1.00 0.00 O ATOM 108 CB CYS A 8 30.007 21.003 3.651 1.00 0.00 C ATOM 109 SG CYS A 8 29.348 19.506 4.426 1.00 0.00 S ATOM 0 H CYS A 8 30.633 22.640 1.429 1.00 0.00 H new ATOM 0 HA CYS A 8 31.722 20.201 2.540 1.00 0.00 H new ATOM 0 HB2 CYS A 8 30.614 21.525 4.391 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.167 21.655 3.411 1.00 0.00 H new ATOM 0 HG CYS A 8 28.664 19.830 5.483 1.00 0.00 H new ATOM 142 N LYS A 11 28.739 22.115 -1.937 1.00 0.00 N ATOM 143 CA LYS A 11 28.176 23.421 -1.696 1.00 0.00 C ATOM 144 C LYS A 11 28.905 24.309 -0.703 1.00 0.00 C ATOM 145 O LYS A 11 29.816 23.848 -0.015 1.00 0.00 O ATOM 146 CB LYS A 11 26.677 23.264 -1.443 1.00 0.00 C ATOM 147 CG LYS A 11 25.732 23.096 -2.636 1.00 0.00 C ATOM 148 CD LYS A 11 24.279 23.118 -2.164 1.00 0.00 C ATOM 149 CE LYS A 11 23.391 22.446 -3.203 1.00 0.00 C ATOM 150 NZ LYS A 11 21.976 22.291 -2.843 1.00 0.00 N ATOM 0 HA LYS A 11 28.329 24.008 -2.601 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.543 22.399 -0.794 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.346 24.138 -0.882 1.00 0.00 H new ATOM 0 HG2 LYS A 11 25.900 23.895 -3.358 1.00 0.00 H new ATOM 0 HG3 LYS A 11 25.942 22.156 -3.146 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.190 22.603 -1.207 1.00 0.00 H new ATOM 0 HD3 LYS A 11 23.954 24.146 -2.004 1.00 0.00 H new ATOM 0 HE2 LYS A 11 23.448 23.022 -4.127 1.00 0.00 H new ATOM 0 HE3 LYS A 11 23.800 21.459 -3.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 21.469 21.823 -3.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 21.898 21.713 -1.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 21.557 23.227 -2.670 1.00 0.00 H new ATOM 164 N TYR A 12 28.487 25.572 -0.555 1.00 0.00 N ATOM 165 CA TYR A 12 29.007 26.514 0.405 1.00 0.00 C ATOM 166 C TYR A 12 28.529 26.350 1.843 1.00 0.00 C ATOM 167 O TYR A 12 27.361 26.368 2.222 1.00 0.00 O ATOM 168 CB TYR A 12 28.913 27.948 -0.110 1.00 0.00 C ATOM 169 CG TYR A 12 30.214 28.490 -0.655 1.00 0.00 C ATOM 170 CD1 TYR A 12 30.397 28.312 -2.032 1.00 0.00 C ATOM 171 CD2 TYR A 12 31.124 29.232 0.111 1.00 0.00 C ATOM 172 CE1 TYR A 12 31.554 28.872 -2.598 1.00 0.00 C ATOM 173 CE2 TYR A 12 32.268 29.775 -0.463 1.00 0.00 C ATOM 174 CZ TYR A 12 32.512 29.549 -1.835 1.00 0.00 C ATOM 175 OH TYR A 12 33.626 30.052 -2.442 1.00 0.00 O ATOM 0 H TYR A 12 27.745 25.968 -1.132 1.00 0.00 H new ATOM 0 HA TYR A 12 30.063 26.258 0.491 1.00 0.00 H new ATOM 0 HB2 TYR A 12 28.156 27.994 -0.893 1.00 0.00 H new ATOM 0 HB3 TYR A 12 28.573 28.593 0.700 1.00 0.00 H new ATOM 0 HD1 TYR A 12 29.681 27.769 -2.631 1.00 0.00 H new ATOM 0 HD2 TYR A 12 30.933 29.384 1.163 1.00 0.00 H new ATOM 0 HE1 TYR A 12 31.710 28.777 -3.662 1.00 0.00 H new ATOM 0 HE2 TYR A 12 32.957 30.359 0.130 1.00 0.00 H new ATOM 0 HH TYR A 12 34.191 30.494 -1.774 1.00 0.00 H new