USER MOD reduce.3.24.130724 H: found=0, std=0, add=41, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 43 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 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 4.628 0.111 -1.931 1.00 43.12 N ATOM 9 CA CYS A 2 5.983 0.617 -1.742 1.00 73.43 C ATOM 10 C CYS A 2 6.272 1.767 -2.701 1.00 45.54 C ATOM 11 O CYS A 2 6.707 1.553 -3.833 1.00 70.41 O ATOM 12 CB CYS A 2 7.002 -0.505 -1.951 1.00 71.15 C ATOM 13 SG CYS A 2 6.444 -2.136 -1.362 1.00 72.25 S ATOM 0 HA CYS A 2 6.067 0.989 -0.721 1.00 73.43 H new ATOM 0 HB2 CYS A 2 7.236 -0.575 -3.013 1.00 71.15 H new ATOM 0 HB3 CYS A 2 7.927 -0.242 -1.437 1.00 71.15 H new ATOM 18 N VAL A 3 6.029 2.990 -2.240 1.00 50.35 N ATOM 19 CA VAL A 3 6.265 4.176 -3.056 1.00 32.31 C ATOM 20 C VAL A 3 7.703 4.219 -3.559 1.00 41.24 C ATOM 21 O VAL A 3 8.625 4.249 -2.746 1.00 65.21 O ATOM 22 CB VAL A 3 5.969 5.466 -2.269 1.00 13.30 C ATOM 23 CG1 VAL A 3 4.470 5.649 -2.087 1.00 54.14 C ATOM 24 CG2 VAL A 3 6.678 5.444 -0.924 1.00 2.04 C ATOM 0 H VAL A 3 5.669 3.186 -1.306 1.00 50.35 H new ATOM 0 HA VAL A 3 5.587 4.115 -3.907 1.00 32.31 H new ATOM 0 HB VAL A 3 6.348 6.314 -2.840 1.00 13.30 H new ATOM 0 HG11 VAL A 3 4.281 6.566 -1.529 1.00 54.14 H new ATOM 0 HG12 VAL A 3 3.990 5.713 -3.064 1.00 54.14 H new ATOM 0 HG13 VAL A 3 4.064 4.799 -1.538 1.00 54.14 H new ATOM 0 HG21 VAL A 3 6.458 6.363 -0.381 1.00 2.04 H new ATOM 0 HG22 VAL A 3 6.332 4.588 -0.344 1.00 2.04 H new ATOM 0 HG23 VAL A 3 7.754 5.364 -1.081 1.00 2.04 H new ATOM 53 N TYR A 5 9.073 1.871 -5.172 1.00 35.04 N ATOM 54 CA TYR A 5 9.363 0.471 -5.456 1.00 63.12 C ATOM 55 C TYR A 5 8.112 -0.260 -5.933 1.00 15.43 C ATOM 56 O TYR A 5 7.495 -1.032 -5.198 1.00 54.34 O ATOM 57 CB TYR A 5 9.927 -0.218 -4.212 1.00 52.11 C ATOM 58 CG TYR A 5 10.851 0.661 -3.400 1.00 22.31 C ATOM 59 CD1 TYR A 5 10.348 1.537 -2.446 1.00 42.55 C ATOM 60 CD2 TYR A 5 12.227 0.615 -3.586 1.00 42.04 C ATOM 61 CE1 TYR A 5 11.189 2.343 -1.702 1.00 73.34 C ATOM 62 CE2 TYR A 5 13.075 1.415 -2.846 1.00 4.41 C ATOM 63 CZ TYR A 5 12.551 2.278 -1.905 1.00 64.35 C ATOM 64 OH TYR A 5 13.393 3.078 -1.167 1.00 31.32 O ATOM 0 HA TYR A 5 10.107 0.436 -6.252 1.00 63.12 H new ATOM 0 HB2 TYR A 5 9.100 -0.543 -3.580 1.00 52.11 H new ATOM 0 HB3 TYR A 5 10.467 -1.115 -4.517 1.00 52.11 H new ATOM 0 HD1 TYR A 5 9.282 1.589 -2.283 1.00 42.55 H new ATOM 0 HD2 TYR A 5 12.641 -0.058 -4.322 1.00 42.04 H new ATOM 0 HE1 TYR A 5 10.781 3.020 -0.966 1.00 73.34 H new ATOM 0 HE2 TYR A 5 14.142 1.366 -3.003 1.00 4.41 H new ATOM 0 HH TYR A 5 14.321 2.909 -1.432 1.00 31.32 H new ATOM 74 N PRO A 6 7.727 -0.011 -7.193 1.00 73.23 N ATOM 75 CA PRO A 6 6.546 -0.635 -7.798 1.00 63.52 C ATOM 76 C PRO A 6 6.743 -2.127 -8.048 1.00 43.34 C ATOM 77 O PRO A 6 5.817 -2.823 -8.464 1.00 64.41 O ATOM 78 CB PRO A 6 6.389 0.113 -9.124 1.00 45.02 C ATOM 79 CG PRO A 6 7.759 0.604 -9.446 1.00 54.13 C ATOM 80 CD PRO A 6 8.414 0.898 -8.125 1.00 65.14 C ATOM 0 HA PRO A 6 5.672 -0.568 -7.149 1.00 63.52 H new ATOM 0 HB2 PRO A 6 6.010 -0.544 -9.907 1.00 45.02 H new ATOM 0 HB3 PRO A 6 5.684 0.939 -9.032 1.00 45.02 H new ATOM 0 HG2 PRO A 6 8.322 -0.146 -10.002 1.00 54.13 H new ATOM 0 HG3 PRO A 6 7.717 1.498 -10.068 1.00 54.13 H new ATOM 0 HD2 PRO A 6 9.486 0.705 -8.157 1.00 65.14 H new ATOM 0 HD3 PRO A 6 8.286 1.941 -7.836 1.00 65.14 H new ATOM 88 N TRP A 7 7.954 -2.610 -7.792 1.00 54.34 N ATOM 89 CA TRP A 7 8.271 -4.020 -7.990 1.00 2.52 C ATOM 90 C TRP A 7 8.098 -4.803 -6.693 1.00 62.24 C ATOM 91 O TRP A 7 8.770 -5.811 -6.471 1.00 5.42 O ATOM 92 CB TRP A 7 9.703 -4.174 -8.506 1.00 54.42 C ATOM 93 CG TRP A 7 10.718 -3.463 -7.663 1.00 70.21 C ATOM 94 CD1 TRP A 7 11.268 -3.907 -6.494 1.00 54.03 C ATOM 95 CD2 TRP A 7 11.303 -2.183 -7.923 1.00 52.50 C ATOM 96 NE1 TRP A 7 12.159 -2.979 -6.012 1.00 20.21 N ATOM 97 CE2 TRP A 7 12.199 -1.913 -6.871 1.00 5.34 C ATOM 98 CE3 TRP A 7 11.158 -1.239 -8.943 1.00 42.52 C ATOM 99 CZ2 TRP A 7 12.945 -0.738 -6.811 1.00 31.30 C ATOM 100 CZ3 TRP A 7 11.899 -0.073 -8.882 1.00 75.33 C ATOM 101 CH2 TRP A 7 12.783 0.168 -7.823 1.00 43.50 C ATOM 0 H TRP A 7 8.731 -2.047 -7.447 1.00 54.34 H new ATOM 0 HA TRP A 7 7.580 -4.422 -8.731 1.00 2.52 H new ATOM 0 HB2 TRP A 7 9.954 -5.234 -8.548 1.00 54.42 H new ATOM 0 HB3 TRP A 7 9.757 -3.793 -9.526 1.00 54.42 H new ATOM 0 HD1 TRP A 7 11.036 -4.849 -6.019 1.00 54.03 H new ATOM 0 HE1 TRP A 7 12.703 -3.069 -5.154 1.00 20.21 H new ATOM 0 HE3 TRP A 7 10.479 -1.417 -9.764 1.00 42.52 H new ATOM 0 HZ2 TRP A 7 13.627 -0.549 -5.995 1.00 31.30 H new ATOM 0 HZ3 TRP A 7 11.794 0.664 -9.664 1.00 75.33 H new ATOM 0 HH2 TRP A 7 13.348 1.088 -7.805 1.00 43.50 H new ATOM 112 N CYS A 8 7.193 -4.335 -5.840 1.00 61.24 N ATOM 113 CA CYS A 8 6.932 -4.992 -4.565 1.00 73.14 C ATOM 114 C CYS A 8 5.857 -6.065 -4.717 1.00 22.05 C ATOM 115 O CYS A 8 5.032 -6.007 -5.629 1.00 4.23 O ATOM 116 CB CYS A 8 6.498 -3.965 -3.518 1.00 3.40 C ATOM 117 SG CYS A 8 7.874 -3.258 -2.556 1.00 2.13 S ATOM 0 H CYS A 8 6.628 -3.503 -6.009 1.00 61.24 H new ATOM 0 HA CYS A 8 7.854 -5.470 -4.235 1.00 73.14 H new ATOM 0 HB2 CYS A 8 5.964 -3.156 -4.017 1.00 3.40 H new ATOM 0 HB3 CYS A 8 5.794 -4.436 -2.832 1.00 3.40 H new