USER MOD reduce.3.24.130724 H: found=0, std=0, add=30, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 30 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 Single : A 8 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 53 N TYR A 5 3.019 -2.275 -8.652 1.00 1.11 N ATOM 54 CA TYR A 5 4.305 -1.630 -8.414 1.00 50.10 C ATOM 55 C TYR A 5 4.792 -1.893 -6.992 1.00 70.44 C ATOM 56 O TYR A 5 4.716 -1.035 -6.113 1.00 55.12 O ATOM 57 CB TYR A 5 4.196 -0.124 -8.657 1.00 3.42 C ATOM 58 CG TYR A 5 3.405 0.235 -9.894 1.00 62.25 C ATOM 59 CD1 TYR A 5 3.547 -0.495 -11.068 1.00 75.15 C ATOM 60 CD2 TYR A 5 2.517 1.303 -9.890 1.00 43.45 C ATOM 61 CE1 TYR A 5 2.826 -0.171 -12.202 1.00 64.00 C ATOM 62 CE2 TYR A 5 1.792 1.634 -11.019 1.00 20.42 C ATOM 63 CZ TYR A 5 1.950 0.894 -12.172 1.00 61.30 C ATOM 64 OH TYR A 5 1.230 1.220 -13.299 1.00 5.45 O ATOM 0 HA TYR A 5 5.029 -2.053 -9.110 1.00 50.10 H new ATOM 0 HB2 TYR A 5 3.729 0.342 -7.790 1.00 3.42 H new ATOM 0 HB3 TYR A 5 5.199 0.295 -8.743 1.00 3.42 H new ATOM 0 HD1 TYR A 5 4.232 -1.329 -11.095 1.00 75.15 H new ATOM 0 HD2 TYR A 5 2.391 1.885 -8.989 1.00 43.45 H new ATOM 0 HE1 TYR A 5 2.948 -0.749 -13.106 1.00 64.00 H new ATOM 0 HE2 TYR A 5 1.106 2.468 -10.999 1.00 20.42 H new ATOM 0 HH TYR A 5 0.659 1.994 -13.110 1.00 5.45 H new ATOM 74 N PRO A 6 5.306 -3.110 -6.760 1.00 61.44 N ATOM 75 CA PRO A 6 5.817 -3.517 -5.448 1.00 4.40 C ATOM 76 C PRO A 6 7.108 -2.793 -5.080 1.00 23.45 C ATOM 77 O PRO A 6 7.584 -2.891 -3.948 1.00 53.52 O ATOM 78 CB PRO A 6 6.074 -5.016 -5.616 1.00 32.31 C ATOM 79 CG PRO A 6 6.298 -5.201 -7.077 1.00 44.11 C ATOM 80 CD PRO A 6 5.428 -4.183 -7.762 1.00 24.24 C ATOM 0 HA PRO A 6 5.118 -3.278 -4.646 1.00 4.40 H new ATOM 0 HB2 PRO A 6 6.942 -5.336 -5.039 1.00 32.31 H new ATOM 0 HB3 PRO A 6 5.225 -5.605 -5.268 1.00 32.31 H new ATOM 0 HG2 PRO A 6 7.347 -5.053 -7.333 1.00 44.11 H new ATOM 0 HG3 PRO A 6 6.034 -6.212 -7.387 1.00 44.11 H new ATOM 0 HD2 PRO A 6 5.882 -3.822 -8.685 1.00 24.24 H new ATOM 0 HD3 PRO A 6 4.456 -4.598 -8.027 1.00 24.24 H new ATOM 88 N TRP A 7 7.670 -2.069 -6.040 1.00 53.15 N ATOM 89 CA TRP A 7 8.906 -1.329 -5.816 1.00 2.31 C ATOM 90 C TRP A 7 8.613 0.081 -5.313 1.00 63.42 C ATOM 91 O TRP A 7 9.529 0.867 -5.072 1.00 44.41 O ATOM 92 CB TRP A 7 9.727 -1.263 -7.105 1.00 20.41 C ATOM 93 CG TRP A 7 9.153 -0.330 -8.128 1.00 23.22 C ATOM 94 CD1 TRP A 7 9.325 1.023 -8.190 1.00 43.15 C ATOM 95 CD2 TRP A 7 8.314 -0.682 -9.233 1.00 54.40 C ATOM 96 NE1 TRP A 7 8.643 1.534 -9.268 1.00 41.31 N ATOM 97 CE2 TRP A 7 8.015 0.509 -9.924 1.00 61.03 C ATOM 98 CE3 TRP A 7 7.787 -1.886 -9.707 1.00 53.22 C ATOM 99 CZ2 TRP A 7 7.213 0.527 -11.062 1.00 13.50 C ATOM 100 CZ3 TRP A 7 6.990 -1.866 -10.836 1.00 43.33 C ATOM 101 CH2 TRP A 7 6.710 -0.666 -11.504 1.00 21.10 C ATOM 0 H TRP A 7 7.289 -1.978 -6.982 1.00 53.15 H new ATOM 0 HA TRP A 7 9.481 -1.855 -5.054 1.00 2.31 H new ATOM 0 HB2 TRP A 7 10.742 -0.947 -6.865 1.00 20.41 H new ATOM 0 HB3 TRP A 7 9.797 -2.263 -7.534 1.00 20.41 H new ATOM 0 HD1 TRP A 7 9.911 1.606 -7.494 1.00 43.15 H new ATOM 0 HE1 TRP A 7 8.610 2.518 -9.536 1.00 41.31 H new ATOM 0 HE3 TRP A 7 7.999 -2.816 -9.200 1.00 53.22 H new ATOM 0 HZ2 TRP A 7 6.996 1.451 -11.578 1.00 13.50 H new ATOM 0 HZ3 TRP A 7 6.576 -2.791 -11.210 1.00 43.33 H new ATOM 0 HH2 TRP A 7 6.085 -0.684 -12.385 1.00 21.10 H new ATOM 112 N CYS A 8 7.331 0.394 -5.157 1.00 25.12 N ATOM 113 CA CYS A 8 6.918 1.709 -4.683 1.00 35.02 C ATOM 114 C CYS A 8 7.649 2.078 -3.395 1.00 52.13 C ATOM 115 O CYS A 8 8.092 3.214 -3.226 1.00 42.10 O ATOM 116 CB CYS A 8 5.406 1.737 -4.450 1.00 13.53 C ATOM 117 SG CYS A 8 4.519 2.961 -5.467 1.00 44.32 S ATOM 0 H CYS A 8 6.560 -0.245 -5.352 1.00 25.12 H new ATOM 0 HA CYS A 8 7.176 2.441 -5.448 1.00 35.02 H new ATOM 0 HB2 CYS A 8 4.999 0.747 -4.655 1.00 13.53 H new ATOM 0 HB3 CYS A 8 5.215 1.948 -3.398 1.00 13.53 H new ATOM 0 HG CYS A 8 3.248 2.907 -5.200 1.00 44.32 H new