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+ -166:sc= -0.0353 (180deg=-0.247) USER MOD Single : A 11 HIS : no HD1:sc= -0.201 K(o=-0.2,f=-0.95) USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 4 -2.245 3.255 0.848 1.00 0.00 N ATOM 41 CA CYS A 4 -3.013 2.317 0.051 1.00 0.00 C ATOM 42 C CYS A 4 -2.327 0.953 0.027 1.00 0.00 C ATOM 43 O CYS A 4 -1.206 0.817 -0.462 1.00 0.00 O ATOM 44 CB CYS A 4 -3.182 2.867 -1.370 1.00 0.00 C ATOM 45 SG CYS A 4 -4.100 4.443 -1.446 1.00 0.00 S ATOM 0 HA CYS A 4 -3.999 2.190 0.498 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.197 3.009 -1.814 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.701 2.125 -1.977 1.00 0.00 H new ATOM 0 HG CYS A 4 -4.192 4.832 -2.683 1.00 0.00 H new ATOM 50 N CYS A 5 -2.995 -0.056 0.561 1.00 0.00 N ATOM 51 CA CYS A 5 -2.437 -1.399 0.594 1.00 0.00 C ATOM 52 C CYS A 5 -2.883 -2.186 -0.633 1.00 0.00 C ATOM 53 O CYS A 5 -4.077 -2.354 -0.871 1.00 0.00 O ATOM 54 CB CYS A 5 -2.858 -2.116 1.879 1.00 0.00 C ATOM 55 SG CYS A 5 -2.447 -1.201 3.405 1.00 0.00 S ATOM 0 H CYS A 5 -3.923 0.028 0.977 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.349 -1.329 0.580 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.934 -2.291 1.850 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.377 -3.094 1.912 1.00 0.00 H new ATOM 60 N GLY A 6 -1.916 -2.646 -1.417 1.00 0.00 N ATOM 61 CA GLY A 6 -2.224 -3.392 -2.620 1.00 0.00 C ATOM 62 C GLY A 6 -2.131 -4.893 -2.427 1.00 0.00 C ATOM 63 O GLY A 6 -2.803 -5.465 -1.565 1.00 0.00 O ATOM 0 H GLY A 6 -0.920 -2.515 -1.239 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.230 -3.136 -2.952 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.540 -3.090 -3.413 1.00 0.00 H new ATOM 67 N TYR A 7 -1.290 -5.527 -3.238 1.00 0.00 N ATOM 68 CA TYR A 7 -1.079 -6.972 -3.192 1.00 0.00 C ATOM 69 C TYR A 7 -0.264 -7.370 -1.965 1.00 0.00 C ATOM 70 O TYR A 7 0.838 -7.900 -2.087 1.00 0.00 O ATOM 71 CB TYR A 7 -0.380 -7.458 -4.468 1.00 0.00 C ATOM 72 CG TYR A 7 -1.238 -7.385 -5.715 1.00 0.00 C ATOM 73 CD1 TYR A 7 -1.770 -6.178 -6.156 1.00 0.00 C ATOM 74 CD2 TYR A 7 -1.510 -8.528 -6.457 1.00 0.00 C ATOM 75 CE1 TYR A 7 -2.548 -6.114 -7.295 1.00 0.00 C ATOM 76 CE2 TYR A 7 -2.286 -8.470 -7.599 1.00 0.00 C ATOM 77 CZ TYR A 7 -2.804 -7.262 -8.013 1.00 0.00 C ATOM 78 OH TYR A 7 -3.578 -7.201 -9.147 1.00 0.00 O ATOM 0 H TYR A 7 -0.733 -5.052 -3.949 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.057 -7.448 -3.124 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.520 -6.863 -4.625 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.059 -8.489 -4.322 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.571 -5.275 -5.598 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.108 -9.478 -6.136 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.954 -5.168 -7.622 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -2.486 -9.368 -8.165 1.00 0.00 H new ATOM 0 HH TYR A 7 -3.661 -8.097 -9.535 1.00 0.00 H new ATOM 88 N LYS A 8 -0.823 -7.087 -0.794 1.00 0.00 N ATOM 89 CA LYS A 8 -0.187 -7.382 0.492 1.00 0.00 C ATOM 90 C LYS A 8 1.018 -6.477 0.712 1.00 0.00 C ATOM 91 O LYS A 8 2.028 -6.883 1.281 1.00 0.00 O ATOM 92 CB LYS A 8 0.222 -8.860 0.595 1.00 0.00 C ATOM 93 CG LYS A 8 -0.948 -9.830 0.512 1.00 0.00 C ATOM 94 CD LYS A 8 -1.942 -9.608 1.641 1.00 0.00 C ATOM 95 CE LYS A 8 -3.110 -10.578 1.556 1.00 0.00 C ATOM 96 NZ LYS A 8 -3.868 -10.429 0.282 1.00 0.00 N ATOM 0 H LYS A 8 -1.737 -6.643 -0.706 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.919 -7.187 1.275 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.928 -9.088 -0.204 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.746 -9.017 1.538 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.453 -9.710 -0.447 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.576 -10.854 0.551 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.438 -9.728 2.600 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.315 -8.584 1.603 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.740 -11.600 1.640 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.781 -10.412 2.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.778 -10.926 0.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.039 -9.420 0.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.316 -10.836 -0.500 1.00 0.00 H new ATOM 110 N LEU A 9 0.883 -5.238 0.269 1.00 0.00 N ATOM 111 CA LEU A 9 1.931 -4.245 0.416 1.00 0.00 C ATOM 112 C LEU A 9 1.299 -2.868 0.516 1.00 0.00 C ATOM 113 O LEU A 9 0.637 -2.408 -0.415 1.00 0.00 O ATOM 114 CB LEU A 9 2.897 -4.300 -0.773 1.00 0.00 C ATOM 115 CG LEU A 9 4.071 -3.320 -0.705 1.00 0.00 C ATOM 116 CD1 LEU A 9 4.961 -3.627 0.489 1.00 0.00 C ATOM 117 CD2 LEU A 9 4.874 -3.365 -1.997 1.00 0.00 C ATOM 0 H LEU A 9 0.046 -4.894 -0.201 1.00 0.00 H new ATOM 0 HA LEU A 9 2.499 -4.454 1.323 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.294 -5.312 -0.852 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.335 -4.106 -1.687 1.00 0.00 H new ATOM 0 HG LEU A 9 3.671 -2.314 -0.580 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.789 -2.918 0.518 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.380 -3.543 1.407 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.354 -4.640 0.399 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.705 -2.663 -1.933 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.261 -4.372 -2.150 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.232 -3.092 -2.834 1.00 0.00 H new ATOM 129 N CYS A 10 1.480 -2.223 1.654 1.00 0.00 N ATOM 130 CA CYS A 10 0.908 -0.908 1.877 1.00 0.00 C ATOM 131 C CYS A 10 1.855 0.189 1.409 1.00 0.00 C ATOM 132 O CYS A 10 3.040 0.191 1.735 1.00 0.00 O ATOM 133 CB CYS A 10 0.560 -0.730 3.354 1.00 0.00 C ATOM 134 SG CYS A 10 -0.645 -1.950 3.974 1.00 0.00 S ATOM 0 H CYS A 10 2.019 -2.589 2.439 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.007 -0.828 1.290 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.473 -0.802 3.945 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.160 0.272 3.506 1.00 0.00 H new ATOM 139 N HIS A 11 1.316 1.115 0.635 1.00 0.00 N ATOM 140 CA HIS A 11 2.082 2.228 0.101 1.00 0.00 C ATOM 141 C HIS A 11 1.139 3.396 -0.142 1.00 0.00 C ATOM 142 O HIS A 11 0.098 3.223 -0.762 1.00 0.00 O ATOM 143 CB HIS A 11 2.767 1.808 -1.210 1.00 0.00 C ATOM 144 CG HIS A 11 3.692 2.838 -1.793 1.00 0.00 C ATOM 145 ND1 HIS A 11 3.265 4.053 -2.294 1.00 0.00 N ATOM 146 CD2 HIS A 11 5.037 2.821 -1.956 1.00 0.00 C ATOM 147 CE1 HIS A 11 4.305 4.734 -2.738 1.00 0.00 C ATOM 148 NE2 HIS A 11 5.390 4.010 -2.545 1.00 0.00 N ATOM 0 H HIS A 11 0.334 1.116 0.359 1.00 0.00 H new ATOM 0 HA HIS A 11 2.854 2.526 0.810 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.331 0.892 -1.032 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.999 1.571 -1.946 1.00 0.00 H new ATOM 0 HD2 HIS A 11 5.706 2.021 -1.675 1.00 0.00 H new ATOM 0 HE1 HIS A 11 4.273 5.717 -3.184 1.00 0.00 H new ATOM 0 HE2 HIS A 11 6.339 4.289 -2.793 1.00 0.00 H new