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 36.451 26.343 7.017 1.00 0.00 N ATOM 56 CA ASP A 5 36.405 25.876 5.647 1.00 0.00 C ATOM 57 C ASP A 5 35.708 26.892 4.759 1.00 0.00 C ATOM 58 O ASP A 5 35.690 28.092 5.048 1.00 0.00 O ATOM 59 CB ASP A 5 35.850 24.455 5.658 1.00 0.00 C ATOM 60 CG ASP A 5 36.390 23.586 4.523 1.00 0.00 C ATOM 61 OD1 ASP A 5 37.064 22.580 4.821 1.00 0.00 O ATOM 62 OD2 ASP A 5 36.140 23.876 3.332 1.00 0.00 O ATOM 0 HA ASP A 5 37.391 25.801 5.188 1.00 0.00 H new ATOM 0 HB2 ASP A 5 36.091 23.986 6.612 1.00 0.00 H new ATOM 0 HB3 ASP A 5 34.763 24.496 5.589 1.00 0.00 H new ATOM 67 N VAL A 6 35.313 26.485 3.547 1.00 0.00 N ATOM 68 CA VAL A 6 34.569 27.224 2.561 1.00 0.00 C ATOM 69 C VAL A 6 33.507 26.384 1.857 1.00 0.00 C ATOM 70 O VAL A 6 32.583 26.971 1.301 1.00 0.00 O ATOM 71 CB VAL A 6 35.434 27.894 1.499 1.00 0.00 C ATOM 72 CG1 VAL A 6 35.779 29.320 1.933 1.00 0.00 C ATOM 73 CG2 VAL A 6 36.764 27.237 1.152 1.00 0.00 C ATOM 0 H VAL A 6 35.533 25.545 3.218 1.00 0.00 H new ATOM 0 HA VAL A 6 34.085 28.003 3.150 1.00 0.00 H new ATOM 0 HB VAL A 6 34.807 27.822 0.611 1.00 0.00 H new ATOM 0 HG11 VAL A 6 36.397 29.793 1.170 1.00 0.00 H new ATOM 0 HG12 VAL A 6 34.861 29.893 2.063 1.00 0.00 H new ATOM 0 HG13 VAL A 6 36.325 29.291 2.876 1.00 0.00 H new ATOM 0 HG21 VAL A 6 37.269 27.822 0.384 1.00 0.00 H new ATOM 0 HG22 VAL A 6 37.390 27.190 2.043 1.00 0.00 H new ATOM 0 HG23 VAL A 6 36.585 26.228 0.781 1.00 0.00 H new ATOM 83 N TYR A 7 33.675 25.065 1.877 1.00 0.00 N ATOM 84 CA TYR A 7 32.736 24.123 1.295 1.00 0.00 C ATOM 85 C TYR A 7 32.584 22.814 2.054 1.00 0.00 C ATOM 86 O TYR A 7 33.522 22.379 2.727 1.00 0.00 O ATOM 87 CB TYR A 7 32.864 23.980 -0.215 1.00 0.00 C ATOM 88 CG TYR A 7 34.234 24.283 -0.765 1.00 0.00 C ATOM 89 CD1 TYR A 7 34.396 25.525 -1.406 1.00 0.00 C ATOM 90 CD2 TYR A 7 35.254 23.339 -0.742 1.00 0.00 C ATOM 91 CE1 TYR A 7 35.486 25.785 -2.244 1.00 0.00 C ATOM 92 CE2 TYR A 7 36.479 23.682 -1.346 1.00 0.00 C ATOM 93 CZ TYR A 7 36.561 24.903 -2.045 1.00 0.00 C ATOM 94 OH TYR A 7 37.741 25.181 -2.675 1.00 0.00 O ATOM 0 H TYR A 7 34.484 24.617 2.307 1.00 0.00 H new ATOM 0 HA TYR A 7 31.764 24.594 1.437 1.00 0.00 H new ATOM 0 HB2 TYR A 7 32.593 22.962 -0.494 1.00 0.00 H new ATOM 0 HB3 TYR A 7 32.142 24.643 -0.691 1.00 0.00 H new ATOM 0 HD1 TYR A 7 33.659 26.298 -1.247 1.00 0.00 H new ATOM 0 HD2 TYR A 7 35.112 22.375 -0.277 1.00 0.00 H new ATOM 0 HE1 TYR A 7 35.499 26.584 -2.971 1.00 0.00 H new ATOM 0 HE2 TYR A 7 37.334 23.026 -1.275 1.00 0.00 H new ATOM 0 HH TYR A 7 38.401 24.492 -2.451 1.00 0.00 H new ATOM 104 N CYS A 8 31.413 22.177 1.957 1.00 0.00 N ATOM 105 CA CYS A 8 31.054 20.884 2.494 1.00 0.00 C ATOM 106 C CYS A 8 30.068 20.230 1.542 1.00 0.00 C ATOM 107 O CYS A 8 29.133 20.953 1.193 1.00 0.00 O ATOM 108 CB CYS A 8 30.444 20.951 3.885 1.00 0.00 C ATOM 109 SG CYS A 8 29.781 19.400 4.547 1.00 0.00 S ATOM 0 H CYS A 8 30.632 22.600 1.455 1.00 0.00 H new ATOM 0 HA CYS A 8 31.971 20.303 2.589 1.00 0.00 H new ATOM 0 HB2 CYS A 8 31.204 21.320 4.574 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.641 21.688 3.871 1.00 0.00 H new ATOM 0 HG CYS A 8 29.298 19.607 5.736 1.00 0.00 H new ATOM 142 N LYS A 11 28.486 22.121 -1.760 1.00 0.00 N ATOM 143 CA LYS A 11 27.906 23.425 -1.528 1.00 0.00 C ATOM 144 C LYS A 11 28.779 24.294 -0.644 1.00 0.00 C ATOM 145 O LYS A 11 29.450 23.783 0.248 1.00 0.00 O ATOM 146 CB LYS A 11 26.442 23.409 -1.075 1.00 0.00 C ATOM 147 CG LYS A 11 25.434 22.774 -2.034 1.00 0.00 C ATOM 148 CD LYS A 11 24.068 23.121 -1.457 1.00 0.00 C ATOM 149 CE LYS A 11 22.990 22.558 -2.373 1.00 0.00 C ATOM 150 NZ LYS A 11 21.632 22.944 -1.955 1.00 0.00 N ATOM 0 HA LYS A 11 27.876 23.890 -2.513 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.386 22.881 -0.123 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.132 24.437 -0.887 1.00 0.00 H new ATOM 0 HG2 LYS A 11 25.548 23.168 -3.044 1.00 0.00 H new ATOM 0 HG3 LYS A 11 25.574 21.695 -2.096 1.00 0.00 H new ATOM 0 HD2 LYS A 11 23.966 22.706 -0.454 1.00 0.00 H new ATOM 0 HD3 LYS A 11 23.960 24.202 -1.367 1.00 0.00 H new ATOM 0 HE2 LYS A 11 23.165 22.906 -3.391 1.00 0.00 H new ATOM 0 HE3 LYS A 11 23.065 21.471 -2.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 20.937 22.535 -2.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 21.451 22.590 -0.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 21.548 23.981 -1.963 1.00 0.00 H new ATOM 164 N TYR A 12 28.860 25.606 -0.894 1.00 0.00 N ATOM 165 CA TYR A 12 29.501 26.546 0.010 1.00 0.00 C ATOM 166 C TYR A 12 28.803 26.526 1.353 1.00 0.00 C ATOM 167 O TYR A 12 27.580 26.676 1.457 1.00 0.00 O ATOM 168 CB TYR A 12 29.624 27.973 -0.521 1.00 0.00 C ATOM 169 CG TYR A 12 30.919 28.237 -1.268 1.00 0.00 C ATOM 170 CD1 TYR A 12 31.166 27.514 -2.442 1.00 0.00 C ATOM 171 CD2 TYR A 12 31.821 29.227 -0.874 1.00 0.00 C ATOM 172 CE1 TYR A 12 32.329 27.725 -3.191 1.00 0.00 C ATOM 173 CE2 TYR A 12 33.035 29.405 -1.539 1.00 0.00 C ATOM 174 CZ TYR A 12 33.275 28.657 -2.700 1.00 0.00 C ATOM 175 OH TYR A 12 34.338 28.985 -3.488 1.00 0.00 O ATOM 0 H TYR A 12 28.479 26.040 -1.735 1.00 0.00 H new ATOM 0 HA TYR A 12 30.530 26.203 0.113 1.00 0.00 H new ATOM 0 HB2 TYR A 12 28.784 28.178 -1.185 1.00 0.00 H new ATOM 0 HB3 TYR A 12 29.548 28.670 0.314 1.00 0.00 H new ATOM 0 HD1 TYR A 12 30.446 26.781 -2.775 1.00 0.00 H new ATOM 0 HD2 TYR A 12 31.575 29.867 -0.039 1.00 0.00 H new ATOM 0 HE1 TYR A 12 32.500 27.193 -4.115 1.00 0.00 H new ATOM 0 HE2 TYR A 12 33.772 30.102 -1.168 1.00 0.00 H new ATOM 0 HH TYR A 12 34.903 29.636 -3.021 1.00 0.00 H new