USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 55 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 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -1.58 K(o=-1.6,f=0.31) USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 4 -2.465 3.219 0.937 1.00 0.00 N ATOM 41 CA CYS A 4 -3.265 2.218 0.254 1.00 0.00 C ATOM 42 C CYS A 4 -2.490 0.909 0.170 1.00 0.00 C ATOM 43 O CYS A 4 -1.339 0.883 -0.272 1.00 0.00 O ATOM 44 CB CYS A 4 -3.649 2.703 -1.151 1.00 0.00 C ATOM 45 SG CYS A 4 -4.931 4.008 -1.187 1.00 0.00 S ATOM 0 HA CYS A 4 -4.182 2.053 0.820 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.754 3.078 -1.648 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.002 1.850 -1.731 1.00 0.00 H new ATOM 0 HG CYS A 4 -5.175 4.343 -2.419 1.00 0.00 H new ATOM 50 N CYS A 5 -3.106 -0.175 0.607 1.00 0.00 N ATOM 51 CA CYS A 5 -2.457 -1.475 0.579 1.00 0.00 C ATOM 52 C CYS A 5 -2.883 -2.256 -0.658 1.00 0.00 C ATOM 53 O CYS A 5 -4.070 -2.480 -0.881 1.00 0.00 O ATOM 54 CB CYS A 5 -2.787 -2.261 1.849 1.00 0.00 C ATOM 55 SG CYS A 5 -2.354 -1.389 3.392 1.00 0.00 S ATOM 0 H CYS A 5 -4.053 -0.182 0.985 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.378 -1.324 0.536 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.853 -2.487 1.858 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.259 -3.214 1.822 1.00 0.00 H new ATOM 60 N GLY A 6 -1.906 -2.660 -1.458 1.00 0.00 N ATOM 61 CA GLY A 6 -2.191 -3.412 -2.664 1.00 0.00 C ATOM 62 C GLY A 6 -2.170 -4.907 -2.421 1.00 0.00 C ATOM 63 O GLY A 6 -2.843 -5.407 -1.522 1.00 0.00 O ATOM 0 H GLY A 6 -0.916 -2.479 -1.292 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.168 -3.121 -3.050 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.458 -3.159 -3.430 1.00 0.00 H new ATOM 67 N TYR A 7 -1.376 -5.616 -3.214 1.00 0.00 N ATOM 68 CA TYR A 7 -1.240 -7.061 -3.088 1.00 0.00 C ATOM 69 C TYR A 7 -0.367 -7.400 -1.883 1.00 0.00 C ATOM 70 O TYR A 7 0.747 -7.902 -2.023 1.00 0.00 O ATOM 71 CB TYR A 7 -0.655 -7.668 -4.370 1.00 0.00 C ATOM 72 CG TYR A 7 -0.554 -9.181 -4.335 1.00 0.00 C ATOM 73 CD1 TYR A 7 -1.626 -9.958 -3.912 1.00 0.00 C ATOM 74 CD2 TYR A 7 0.615 -9.827 -4.713 1.00 0.00 C ATOM 75 CE1 TYR A 7 -1.534 -11.336 -3.867 1.00 0.00 C ATOM 76 CE2 TYR A 7 0.716 -11.205 -4.668 1.00 0.00 C ATOM 77 CZ TYR A 7 -0.362 -11.954 -4.245 1.00 0.00 C ATOM 78 OH TYR A 7 -0.264 -13.325 -4.192 1.00 0.00 O ATOM 0 H TYR A 7 -0.811 -5.208 -3.959 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.230 -7.492 -2.936 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.275 -7.373 -5.217 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.337 -7.250 -4.540 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.546 -9.477 -3.614 1.00 0.00 H new ATOM 0 HD2 TYR A 7 1.460 -9.243 -5.048 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.377 -11.926 -3.537 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.634 -11.692 -4.962 1.00 0.00 H new ATOM 0 HH TYR A 7 0.627 -13.601 -4.493 1.00 0.00 H new ATOM 88 N LYS A 8 -0.893 -7.090 -0.705 1.00 0.00 N ATOM 89 CA LYS A 8 -0.204 -7.325 0.563 1.00 0.00 C ATOM 90 C LYS A 8 0.997 -6.388 0.686 1.00 0.00 C ATOM 91 O LYS A 8 2.009 -6.719 1.300 1.00 0.00 O ATOM 92 CB LYS A 8 0.235 -8.794 0.667 1.00 0.00 C ATOM 93 CG LYS A 8 0.590 -9.253 2.074 1.00 0.00 C ATOM 94 CD LYS A 8 1.187 -10.651 2.062 1.00 0.00 C ATOM 95 CE LYS A 8 0.250 -11.655 1.406 1.00 0.00 C ATOM 96 NZ LYS A 8 0.890 -12.990 1.244 1.00 0.00 N ATOM 0 H LYS A 8 -1.815 -6.666 -0.599 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.890 -7.117 1.384 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.566 -9.426 0.284 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.099 -8.948 0.020 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.300 -8.555 2.519 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.303 -9.241 2.699 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.137 -10.637 1.528 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.400 -10.965 3.084 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.653 -11.756 2.008 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.058 -11.280 0.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.219 -13.644 0.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.737 -12.899 0.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.161 -13.360 2.177 1.00 0.00 H new ATOM 110 N LEU A 9 0.862 -5.207 0.098 1.00 0.00 N ATOM 111 CA LEU A 9 1.914 -4.203 0.133 1.00 0.00 C ATOM 112 C LEU A 9 1.309 -2.827 0.351 1.00 0.00 C ATOM 113 O LEU A 9 0.671 -2.263 -0.541 1.00 0.00 O ATOM 114 CB LEU A 9 2.718 -4.218 -1.171 1.00 0.00 C ATOM 115 CG LEU A 9 3.560 -5.474 -1.401 1.00 0.00 C ATOM 116 CD1 LEU A 9 4.112 -5.493 -2.818 1.00 0.00 C ATOM 117 CD2 LEU A 9 4.694 -5.550 -0.390 1.00 0.00 C ATOM 0 H LEU A 9 0.027 -4.920 -0.413 1.00 0.00 H new ATOM 0 HA LEU A 9 2.587 -4.435 0.958 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.027 -4.105 -2.007 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.378 -3.350 -1.183 1.00 0.00 H new ATOM 0 HG LEU A 9 2.919 -6.345 -1.267 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.709 -6.394 -2.964 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.287 -5.485 -3.530 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.737 -4.614 -2.977 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.282 -6.450 -0.570 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.333 -4.673 -0.493 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.281 -5.582 0.618 1.00 0.00 H new ATOM 129 N CYS A 10 1.503 -2.297 1.542 1.00 0.00 N ATOM 130 CA CYS A 10 0.974 -0.990 1.893 1.00 0.00 C ATOM 131 C CYS A 10 1.954 0.112 1.511 1.00 0.00 C ATOM 132 O CYS A 10 3.160 -0.012 1.723 1.00 0.00 O ATOM 133 CB CYS A 10 0.656 -0.932 3.388 1.00 0.00 C ATOM 134 SG CYS A 10 -0.560 -2.180 3.929 1.00 0.00 S ATOM 0 H CYS A 10 2.026 -2.753 2.289 1.00 0.00 H new ATOM 0 HA CYS A 10 0.052 -0.831 1.334 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.579 -1.068 3.952 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.277 0.061 3.632 1.00 0.00 H new ATOM 139 N HIS A 11 1.426 1.186 0.943 1.00 0.00 N ATOM 140 CA HIS A 11 2.231 2.327 0.519 1.00 0.00 C ATOM 141 C HIS A 11 1.309 3.508 0.249 1.00 0.00 C ATOM 142 O HIS A 11 0.098 3.322 0.179 1.00 0.00 O ATOM 143 CB HIS A 11 3.063 1.989 -0.740 1.00 0.00 C ATOM 144 CG HIS A 11 2.268 1.659 -1.981 1.00 0.00 C ATOM 145 ND1 HIS A 11 2.860 1.455 -3.212 1.00 0.00 N ATOM 146 CD2 HIS A 11 0.936 1.488 -2.181 1.00 0.00 C ATOM 147 CE1 HIS A 11 1.930 1.177 -4.107 1.00 0.00 C ATOM 148 NE2 HIS A 11 0.757 1.191 -3.508 1.00 0.00 N ATOM 0 H HIS A 11 0.428 1.293 0.762 1.00 0.00 H new ATOM 0 HA HIS A 11 2.933 2.582 1.313 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.713 2.836 -0.962 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.710 1.142 -0.509 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.161 1.571 -1.434 1.00 0.00 H new ATOM 0 HE1 HIS A 11 2.102 0.973 -5.153 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -0.140 1.010 -3.958 1.00 0.00 H new