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 36.314 26.514 7.045 1.00 0.00 N ATOM 56 CA ASP A 5 36.365 26.038 5.677 1.00 0.00 C ATOM 57 C ASP A 5 35.604 26.920 4.699 1.00 0.00 C ATOM 58 O ASP A 5 35.486 28.135 4.853 1.00 0.00 O ATOM 59 CB ASP A 5 36.020 24.554 5.608 1.00 0.00 C ATOM 60 CG ASP A 5 36.778 23.849 4.505 1.00 0.00 C ATOM 61 OD1 ASP A 5 37.834 23.236 4.780 1.00 0.00 O ATOM 62 OD2 ASP A 5 36.328 23.860 3.339 1.00 0.00 O ATOM 0 HA ASP A 5 37.395 26.126 5.331 1.00 0.00 H new ATOM 0 HB2 ASP A 5 36.249 24.083 6.564 1.00 0.00 H new ATOM 0 HB3 ASP A 5 34.949 24.438 5.444 1.00 0.00 H new ATOM 67 N VAL A 6 35.248 26.348 3.548 1.00 0.00 N ATOM 68 CA VAL A 6 34.373 26.958 2.570 1.00 0.00 C ATOM 69 C VAL A 6 33.420 25.942 1.942 1.00 0.00 C ATOM 70 O VAL A 6 32.360 26.374 1.486 1.00 0.00 O ATOM 71 CB VAL A 6 35.109 27.765 1.503 1.00 0.00 C ATOM 72 CG1 VAL A 6 34.273 29.016 1.236 1.00 0.00 C ATOM 73 CG2 VAL A 6 36.476 28.283 1.944 1.00 0.00 C ATOM 0 H VAL A 6 35.574 25.422 3.271 1.00 0.00 H new ATOM 0 HA VAL A 6 33.776 27.678 3.130 1.00 0.00 H new ATOM 0 HB VAL A 6 35.250 27.103 0.648 1.00 0.00 H new ATOM 0 HG11 VAL A 6 34.763 29.626 0.477 1.00 0.00 H new ATOM 0 HG12 VAL A 6 33.283 28.724 0.884 1.00 0.00 H new ATOM 0 HG13 VAL A 6 34.176 29.592 2.156 1.00 0.00 H new ATOM 0 HG21 VAL A 6 36.932 28.845 1.129 1.00 0.00 H new ATOM 0 HG22 VAL A 6 36.357 28.933 2.811 1.00 0.00 H new ATOM 0 HG23 VAL A 6 37.117 27.441 2.207 1.00 0.00 H new ATOM 83 N TYR A 7 33.634 24.631 2.013 1.00 0.00 N ATOM 84 CA TYR A 7 32.782 23.656 1.354 1.00 0.00 C ATOM 85 C TYR A 7 32.255 22.487 2.176 1.00 0.00 C ATOM 86 O TYR A 7 33.010 22.057 3.049 1.00 0.00 O ATOM 87 CB TYR A 7 33.419 23.067 0.093 1.00 0.00 C ATOM 88 CG TYR A 7 33.761 24.051 -0.998 1.00 0.00 C ATOM 89 CD1 TYR A 7 32.842 24.376 -1.997 1.00 0.00 C ATOM 90 CD2 TYR A 7 35.006 24.693 -1.015 1.00 0.00 C ATOM 91 CE1 TYR A 7 33.023 25.361 -2.973 1.00 0.00 C ATOM 92 CE2 TYR A 7 35.221 25.654 -2.008 1.00 0.00 C ATOM 93 CZ TYR A 7 34.280 26.008 -2.996 1.00 0.00 C ATOM 94 OH TYR A 7 34.528 26.968 -3.922 1.00 0.00 O ATOM 0 H TYR A 7 34.408 24.217 2.533 1.00 0.00 H new ATOM 0 HA TYR A 7 31.921 24.287 1.132 1.00 0.00 H new ATOM 0 HB2 TYR A 7 34.331 22.544 0.381 1.00 0.00 H new ATOM 0 HB3 TYR A 7 32.739 22.321 -0.318 1.00 0.00 H new ATOM 0 HD1 TYR A 7 31.915 23.821 -2.018 1.00 0.00 H new ATOM 0 HD2 TYR A 7 35.770 24.455 -0.290 1.00 0.00 H new ATOM 0 HE1 TYR A 7 32.242 25.615 -3.674 1.00 0.00 H new ATOM 0 HE2 TYR A 7 36.175 26.160 -2.019 1.00 0.00 H new ATOM 0 HH TYR A 7 35.437 27.313 -3.800 1.00 0.00 H new ATOM 104 N CYS A 8 31.058 21.989 1.861 1.00 0.00 N ATOM 105 CA CYS A 8 30.553 20.759 2.444 1.00 0.00 C ATOM 106 C CYS A 8 29.698 20.102 1.378 1.00 0.00 C ATOM 107 O CYS A 8 28.817 20.771 0.840 1.00 0.00 O ATOM 108 CB CYS A 8 29.897 20.967 3.813 1.00 0.00 C ATOM 109 SG CYS A 8 29.333 19.490 4.697 1.00 0.00 S ATOM 0 H CYS A 8 30.420 22.429 1.198 1.00 0.00 H new ATOM 0 HA CYS A 8 31.358 20.073 2.708 1.00 0.00 H new ATOM 0 HB2 CYS A 8 30.608 21.491 4.452 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.041 21.628 3.680 1.00 0.00 H new ATOM 0 HG CYS A 8 28.806 19.839 5.833 1.00 0.00 H new ATOM 142 N LYS A 11 28.973 22.215 -1.990 1.00 0.00 N ATOM 143 CA LYS A 11 28.173 23.396 -1.729 1.00 0.00 C ATOM 144 C LYS A 11 28.753 24.185 -0.560 1.00 0.00 C ATOM 145 O LYS A 11 29.479 23.761 0.342 1.00 0.00 O ATOM 146 CB LYS A 11 26.774 22.972 -1.295 1.00 0.00 C ATOM 147 CG LYS A 11 26.030 22.207 -2.388 1.00 0.00 C ATOM 148 CD LYS A 11 24.715 22.879 -2.772 1.00 0.00 C ATOM 149 CE LYS A 11 23.875 21.968 -3.664 1.00 0.00 C ATOM 150 NZ LYS A 11 22.594 22.680 -3.797 1.00 0.00 N ATOM 0 HA LYS A 11 28.158 23.996 -2.639 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.847 22.348 -0.404 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.199 23.856 -1.019 1.00 0.00 H new ATOM 0 HG2 LYS A 11 26.666 22.127 -3.270 1.00 0.00 H new ATOM 0 HG3 LYS A 11 25.830 21.191 -2.046 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.154 23.130 -1.872 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.919 23.815 -3.292 1.00 0.00 H new ATOM 0 HE2 LYS A 11 24.348 21.813 -4.634 1.00 0.00 H new ATOM 0 HE3 LYS A 11 23.740 20.984 -3.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 21.950 22.126 -4.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 22.168 22.807 -2.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 22.758 23.610 -4.232 1.00 0.00 H new ATOM 164 N TYR A 12 28.377 25.460 -0.515 1.00 0.00 N ATOM 165 CA TYR A 12 29.009 26.454 0.339 1.00 0.00 C ATOM 166 C TYR A 12 28.695 26.442 1.830 1.00 0.00 C ATOM 167 O TYR A 12 27.529 26.323 2.210 1.00 0.00 O ATOM 168 CB TYR A 12 28.793 27.854 -0.227 1.00 0.00 C ATOM 169 CG TYR A 12 30.015 28.657 -0.627 1.00 0.00 C ATOM 170 CD1 TYR A 12 30.717 28.360 -1.801 1.00 0.00 C ATOM 171 CD2 TYR A 12 30.355 29.767 0.161 1.00 0.00 C ATOM 172 CE1 TYR A 12 31.691 29.248 -2.284 1.00 0.00 C ATOM 173 CE2 TYR A 12 31.356 30.630 -0.304 1.00 0.00 C ATOM 174 CZ TYR A 12 32.060 30.362 -1.501 1.00 0.00 C ATOM 175 OH TYR A 12 33.031 31.166 -2.006 1.00 0.00 O ATOM 0 H TYR A 12 27.614 25.834 -1.079 1.00 0.00 H new ATOM 0 HA TYR A 12 30.056 26.151 0.312 1.00 0.00 H new ATOM 0 HB2 TYR A 12 28.151 27.764 -1.103 1.00 0.00 H new ATOM 0 HB3 TYR A 12 28.242 28.432 0.514 1.00 0.00 H new ATOM 0 HD1 TYR A 12 30.509 27.445 -2.336 1.00 0.00 H new ATOM 0 HD2 TYR A 12 29.858 29.951 1.102 1.00 0.00 H new ATOM 0 HE1 TYR A 12 32.153 29.080 -3.245 1.00 0.00 H new ATOM 0 HE2 TYR A 12 31.595 31.518 0.263 1.00 0.00 H new ATOM 0 HH TYR A 12 33.203 31.902 -1.382 1.00 0.00 H new