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 36.239 26.810 6.814 1.00 0.00 N ATOM 56 CA ASP A 5 36.289 26.461 5.413 1.00 0.00 C ATOM 57 C ASP A 5 35.357 27.248 4.507 1.00 0.00 C ATOM 58 O ASP A 5 34.805 28.277 4.896 1.00 0.00 O ATOM 59 CB ASP A 5 36.069 24.950 5.344 1.00 0.00 C ATOM 60 CG ASP A 5 36.739 24.179 4.218 1.00 0.00 C ATOM 61 OD1 ASP A 5 37.040 24.776 3.168 1.00 0.00 O ATOM 62 OD2 ASP A 5 36.919 22.941 4.381 1.00 0.00 O ATOM 0 HA ASP A 5 37.262 26.742 5.010 1.00 0.00 H new ATOM 0 HB2 ASP A 5 36.405 24.521 6.288 1.00 0.00 H new ATOM 0 HB3 ASP A 5 34.996 24.772 5.277 1.00 0.00 H new ATOM 67 N VAL A 6 35.184 26.769 3.269 1.00 0.00 N ATOM 68 CA VAL A 6 34.295 27.433 2.340 1.00 0.00 C ATOM 69 C VAL A 6 33.339 26.378 1.814 1.00 0.00 C ATOM 70 O VAL A 6 32.281 26.822 1.372 1.00 0.00 O ATOM 71 CB VAL A 6 35.033 28.217 1.253 1.00 0.00 C ATOM 72 CG1 VAL A 6 35.526 29.521 1.854 1.00 0.00 C ATOM 73 CG2 VAL A 6 36.284 27.552 0.673 1.00 0.00 C ATOM 0 H VAL A 6 35.645 25.936 2.902 1.00 0.00 H new ATOM 0 HA VAL A 6 33.727 28.214 2.845 1.00 0.00 H new ATOM 0 HB VAL A 6 34.304 28.314 0.449 1.00 0.00 H new ATOM 0 HG11 VAL A 6 36.056 30.095 1.094 1.00 0.00 H new ATOM 0 HG12 VAL A 6 34.676 30.098 2.218 1.00 0.00 H new ATOM 0 HG13 VAL A 6 36.201 29.307 2.683 1.00 0.00 H new ATOM 0 HG21 VAL A 6 36.721 28.200 -0.087 1.00 0.00 H new ATOM 0 HG22 VAL A 6 37.010 27.385 1.469 1.00 0.00 H new ATOM 0 HG23 VAL A 6 36.013 26.597 0.223 1.00 0.00 H new ATOM 83 N TYR A 7 33.614 25.070 1.849 1.00 0.00 N ATOM 84 CA TYR A 7 32.781 24.043 1.244 1.00 0.00 C ATOM 85 C TYR A 7 32.456 22.991 2.287 1.00 0.00 C ATOM 86 O TYR A 7 33.265 22.682 3.158 1.00 0.00 O ATOM 87 CB TYR A 7 33.517 23.361 0.095 1.00 0.00 C ATOM 88 CG TYR A 7 33.365 24.054 -1.240 1.00 0.00 C ATOM 89 CD1 TYR A 7 32.333 23.729 -2.118 1.00 0.00 C ATOM 90 CD2 TYR A 7 34.331 24.981 -1.656 1.00 0.00 C ATOM 91 CE1 TYR A 7 32.134 24.499 -3.281 1.00 0.00 C ATOM 92 CE2 TYR A 7 34.246 25.671 -2.874 1.00 0.00 C ATOM 93 CZ TYR A 7 33.046 25.514 -3.610 1.00 0.00 C ATOM 94 OH TYR A 7 32.953 26.173 -4.800 1.00 0.00 O ATOM 0 H TYR A 7 34.442 24.695 2.311 1.00 0.00 H new ATOM 0 HA TYR A 7 31.873 24.512 0.865 1.00 0.00 H new ATOM 0 HB2 TYR A 7 34.577 23.302 0.342 1.00 0.00 H new ATOM 0 HB3 TYR A 7 33.154 22.337 0.003 1.00 0.00 H new ATOM 0 HD1 TYR A 7 31.687 22.889 -1.908 1.00 0.00 H new ATOM 0 HD2 TYR A 7 35.176 25.172 -1.011 1.00 0.00 H new ATOM 0 HE1 TYR A 7 31.282 24.309 -3.917 1.00 0.00 H new ATOM 0 HE2 TYR A 7 35.055 26.291 -3.233 1.00 0.00 H new ATOM 0 HH TYR A 7 33.665 26.844 -4.859 1.00 0.00 H new ATOM 104 N CYS A 8 31.322 22.300 2.125 1.00 0.00 N ATOM 105 CA CYS A 8 31.040 20.974 2.614 1.00 0.00 C ATOM 106 C CYS A 8 30.181 20.301 1.544 1.00 0.00 C ATOM 107 O CYS A 8 29.214 20.910 1.108 1.00 0.00 O ATOM 108 CB CYS A 8 30.321 21.052 3.953 1.00 0.00 C ATOM 109 SG CYS A 8 29.795 19.427 4.547 1.00 0.00 S ATOM 0 H CYS A 8 30.533 22.692 1.612 1.00 0.00 H new ATOM 0 HA CYS A 8 31.949 20.398 2.787 1.00 0.00 H new ATOM 0 HB2 CYS A 8 30.980 21.510 4.690 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.450 21.701 3.858 1.00 0.00 H new ATOM 0 HG CYS A 8 29.191 19.558 5.691 1.00 0.00 H new ATOM 142 N LYS A 11 28.770 21.952 -1.917 1.00 0.00 N ATOM 143 CA LYS A 11 28.173 23.274 -1.813 1.00 0.00 C ATOM 144 C LYS A 11 28.751 24.092 -0.673 1.00 0.00 C ATOM 145 O LYS A 11 29.482 23.497 0.120 1.00 0.00 O ATOM 146 CB LYS A 11 26.692 23.165 -1.473 1.00 0.00 C ATOM 147 CG LYS A 11 25.869 22.428 -2.529 1.00 0.00 C ATOM 148 CD LYS A 11 24.414 22.402 -2.073 1.00 0.00 C ATOM 149 CE LYS A 11 23.485 21.683 -3.042 1.00 0.00 C ATOM 150 NZ LYS A 11 22.161 21.544 -2.417 1.00 0.00 N ATOM 0 HA LYS A 11 28.366 23.745 -2.777 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.585 22.650 -0.518 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.284 24.167 -1.342 1.00 0.00 H new ATOM 0 HG2 LYS A 11 25.955 22.928 -3.494 1.00 0.00 H new ATOM 0 HG3 LYS A 11 26.243 21.413 -2.661 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.356 21.917 -1.099 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.065 23.426 -1.940 1.00 0.00 H new ATOM 0 HE2 LYS A 11 23.405 22.243 -3.974 1.00 0.00 H new ATOM 0 HE3 LYS A 11 23.888 20.702 -3.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 21.518 21.054 -3.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 22.248 20.993 -1.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 21.780 22.487 -2.198 1.00 0.00 H new ATOM 164 N TYR A 12 28.371 25.368 -0.616 1.00 0.00 N ATOM 165 CA TYR A 12 29.096 26.372 0.145 1.00 0.00 C ATOM 166 C TYR A 12 28.606 26.473 1.583 1.00 0.00 C ATOM 167 O TYR A 12 27.426 26.341 1.891 1.00 0.00 O ATOM 168 CB TYR A 12 29.042 27.742 -0.528 1.00 0.00 C ATOM 169 CG TYR A 12 30.336 28.434 -0.872 1.00 0.00 C ATOM 170 CD1 TYR A 12 30.943 28.113 -2.096 1.00 0.00 C ATOM 171 CD2 TYR A 12 30.787 29.538 -0.142 1.00 0.00 C ATOM 172 CE1 TYR A 12 32.015 28.905 -2.537 1.00 0.00 C ATOM 173 CE2 TYR A 12 31.828 30.349 -0.606 1.00 0.00 C ATOM 174 CZ TYR A 12 32.498 30.006 -1.804 1.00 0.00 C ATOM 175 OH TYR A 12 33.464 30.806 -2.345 1.00 0.00 O ATOM 0 H TYR A 12 27.549 25.730 -1.099 1.00 0.00 H new ATOM 0 HA TYR A 12 30.134 26.041 0.169 1.00 0.00 H new ATOM 0 HB2 TYR A 12 28.470 27.634 -1.450 1.00 0.00 H new ATOM 0 HB3 TYR A 12 28.475 28.407 0.123 1.00 0.00 H new ATOM 0 HD1 TYR A 12 30.594 27.277 -2.684 1.00 0.00 H new ATOM 0 HD2 TYR A 12 30.320 29.770 0.804 1.00 0.00 H new ATOM 0 HE1 TYR A 12 32.488 28.660 -3.476 1.00 0.00 H new ATOM 0 HE2 TYR A 12 32.118 31.231 -0.054 1.00 0.00 H new ATOM 0 HH TYR A 12 33.688 31.522 -1.714 1.00 0.00 H new