USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=3 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+ 156:sc= -0.163 (180deg=-0.87) USER MOD Single : A 11 HIS : no HD1:sc= -0.343 K(o=-0.34,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 4 -2.169 3.210 0.898 1.00 0.00 N ATOM 41 CA CYS A 4 -2.972 2.293 0.110 1.00 0.00 C ATOM 42 C CYS A 4 -2.354 0.896 0.115 1.00 0.00 C ATOM 43 O CYS A 4 -1.170 0.725 -0.184 1.00 0.00 O ATOM 44 CB CYS A 4 -3.090 2.818 -1.324 1.00 0.00 C ATOM 45 SG CYS A 4 -3.730 4.525 -1.441 1.00 0.00 S ATOM 0 HA CYS A 4 -3.967 2.225 0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.109 2.776 -1.797 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.746 2.156 -1.890 1.00 0.00 H new ATOM 0 HG CYS A 4 -3.792 4.881 -2.690 1.00 0.00 H new ATOM 50 N CYS A 5 -3.157 -0.098 0.457 1.00 0.00 N ATOM 51 CA CYS A 5 -2.692 -1.478 0.499 1.00 0.00 C ATOM 52 C CYS A 5 -3.200 -2.238 -0.720 1.00 0.00 C ATOM 53 O CYS A 5 -4.326 -2.023 -1.165 1.00 0.00 O ATOM 54 CB CYS A 5 -3.162 -2.160 1.785 1.00 0.00 C ATOM 55 SG CYS A 5 -2.578 -1.352 3.312 1.00 0.00 S ATOM 0 H CYS A 5 -4.137 0.024 0.711 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.602 -1.481 0.486 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.252 -2.184 1.793 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.820 -3.195 1.781 1.00 0.00 H new ATOM 60 N GLY A 6 -2.366 -3.112 -1.267 1.00 0.00 N ATOM 61 CA GLY A 6 -2.760 -3.870 -2.438 1.00 0.00 C ATOM 62 C GLY A 6 -2.247 -5.297 -2.418 1.00 0.00 C ATOM 63 O GLY A 6 -2.702 -6.115 -1.620 1.00 0.00 O ATOM 0 H GLY A 6 -1.427 -3.309 -0.922 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.848 -3.881 -2.508 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.388 -3.368 -3.331 1.00 0.00 H new ATOM 67 N TYR A 7 -1.302 -5.587 -3.307 1.00 0.00 N ATOM 68 CA TYR A 7 -0.704 -6.914 -3.428 1.00 0.00 C ATOM 69 C TYR A 7 0.210 -7.214 -2.247 1.00 0.00 C ATOM 70 O TYR A 7 1.430 -7.289 -2.398 1.00 0.00 O ATOM 71 CB TYR A 7 0.078 -7.038 -4.742 1.00 0.00 C ATOM 72 CG TYR A 7 -0.791 -7.044 -5.985 1.00 0.00 C ATOM 73 CD1 TYR A 7 -1.628 -5.976 -6.287 1.00 0.00 C ATOM 74 CD2 TYR A 7 -0.766 -8.121 -6.862 1.00 0.00 C ATOM 75 CE1 TYR A 7 -2.415 -5.982 -7.422 1.00 0.00 C ATOM 76 CE2 TYR A 7 -1.551 -8.135 -7.999 1.00 0.00 C ATOM 77 CZ TYR A 7 -2.373 -7.064 -8.273 1.00 0.00 C ATOM 78 OH TYR A 7 -3.155 -7.073 -9.404 1.00 0.00 O ATOM 0 H TYR A 7 -0.927 -4.906 -3.967 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.514 -7.643 -3.430 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.785 -6.211 -4.810 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.664 -7.957 -4.718 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.664 -5.126 -5.622 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.122 -8.962 -6.651 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.059 -5.143 -7.641 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.520 -8.981 -8.669 1.00 0.00 H new ATOM 0 HH TYR A 7 -3.008 -7.907 -9.897 1.00 0.00 H new ATOM 88 N LYS A 8 -0.411 -7.349 -1.078 1.00 0.00 N ATOM 89 CA LYS A 8 0.264 -7.620 0.199 1.00 0.00 C ATOM 90 C LYS A 8 1.386 -6.615 0.445 1.00 0.00 C ATOM 91 O LYS A 8 2.489 -6.962 0.877 1.00 0.00 O ATOM 92 CB LYS A 8 0.772 -9.077 0.304 1.00 0.00 C ATOM 93 CG LYS A 8 1.934 -9.426 -0.612 1.00 0.00 C ATOM 94 CD LYS A 8 2.595 -10.733 -0.216 1.00 0.00 C ATOM 95 CE LYS A 8 3.890 -10.935 -0.983 1.00 0.00 C ATOM 96 NZ LYS A 8 4.812 -9.777 -0.817 1.00 0.00 N ATOM 0 H LYS A 8 -1.424 -7.272 -0.985 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.480 -7.498 0.986 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.073 -9.266 1.334 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.057 -9.750 0.085 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.577 -9.496 -1.640 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.671 -8.624 -0.585 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.797 -10.734 0.855 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.917 -11.563 -0.413 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.381 -11.844 -0.636 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.669 -11.076 -2.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.791 -10.086 -0.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.562 -9.033 -1.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.728 -9.402 0.149 1.00 0.00 H new ATOM 110 N LEU A 9 1.075 -5.361 0.170 1.00 0.00 N ATOM 111 CA LEU A 9 2.013 -4.270 0.352 1.00 0.00 C ATOM 112 C LEU A 9 1.245 -2.971 0.525 1.00 0.00 C ATOM 113 O LEU A 9 0.335 -2.670 -0.253 1.00 0.00 O ATOM 114 CB LEU A 9 2.959 -4.166 -0.850 1.00 0.00 C ATOM 115 CG LEU A 9 4.021 -3.066 -0.752 1.00 0.00 C ATOM 116 CD1 LEU A 9 4.971 -3.340 0.406 1.00 0.00 C ATOM 117 CD2 LEU A 9 4.790 -2.951 -2.059 1.00 0.00 C ATOM 0 H LEU A 9 0.164 -5.071 -0.186 1.00 0.00 H new ATOM 0 HA LEU A 9 2.612 -4.461 1.242 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.462 -5.124 -0.980 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.364 -3.995 -1.747 1.00 0.00 H new ATOM 0 HG LEU A 9 3.518 -2.118 -0.564 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.718 -2.548 0.459 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.408 -3.371 1.339 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.468 -4.297 0.250 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.540 -2.165 -1.972 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.281 -3.899 -2.277 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.100 -2.706 -2.867 1.00 0.00 H new ATOM 129 N CYS A 10 1.597 -2.213 1.547 1.00 0.00 N ATOM 130 CA CYS A 10 0.931 -0.953 1.821 1.00 0.00 C ATOM 131 C CYS A 10 1.865 0.218 1.555 1.00 0.00 C ATOM 132 O CYS A 10 3.013 0.225 1.993 1.00 0.00 O ATOM 133 CB CYS A 10 0.431 -0.915 3.266 1.00 0.00 C ATOM 134 SG CYS A 10 -0.776 -2.220 3.672 1.00 0.00 S ATOM 0 H CYS A 10 2.342 -2.449 2.202 1.00 0.00 H new ATOM 0 HA CYS A 10 0.074 -0.868 1.153 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.285 -1.004 3.937 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.024 0.057 3.456 1.00 0.00 H new ATOM 139 N HIS A 11 1.357 1.204 0.835 1.00 0.00 N ATOM 140 CA HIS A 11 2.115 2.400 0.498 1.00 0.00 C ATOM 141 C HIS A 11 1.148 3.476 0.041 1.00 0.00 C ATOM 142 O HIS A 11 0.140 3.166 -0.587 1.00 0.00 O ATOM 143 CB HIS A 11 3.161 2.112 -0.599 1.00 0.00 C ATOM 144 CG HIS A 11 2.587 1.775 -1.950 1.00 0.00 C ATOM 145 ND1 HIS A 11 1.972 2.701 -2.773 1.00 0.00 N ATOM 146 CD2 HIS A 11 2.538 0.597 -2.616 1.00 0.00 C ATOM 147 CE1 HIS A 11 1.570 2.107 -3.880 1.00 0.00 C ATOM 148 NE2 HIS A 11 1.903 0.831 -3.811 1.00 0.00 N ATOM 0 H HIS A 11 0.406 1.199 0.466 1.00 0.00 H new ATOM 0 HA HIS A 11 2.658 2.738 1.381 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.807 2.984 -0.702 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.791 1.285 -0.272 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.926 -0.350 -2.272 1.00 0.00 H new ATOM 0 HE1 HIS A 11 1.056 2.583 -4.702 1.00 0.00 H new ATOM 0 HE2 HIS A 11 1.718 0.131 -4.530 1.00 0.00 H new