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 -90:sc= 0.247 USER MOD ----------------------------------------------------------------- ATOM 53 N TYR A 5 3.157 -2.221 -8.611 1.00 41.01 N ATOM 54 CA TYR A 5 4.400 -1.522 -8.308 1.00 24.24 C ATOM 55 C TYR A 5 4.660 -1.501 -6.804 1.00 43.54 C ATOM 56 O TYR A 5 4.493 -0.482 -6.134 1.00 51.50 O ATOM 57 CB TYR A 5 4.351 -0.092 -8.849 1.00 24.33 C ATOM 58 CG TYR A 5 3.775 0.008 -10.243 1.00 14.12 C ATOM 59 CD1 TYR A 5 4.088 -0.934 -11.215 1.00 4.20 C ATOM 60 CD2 TYR A 5 2.917 1.045 -10.588 1.00 50.11 C ATOM 61 CE1 TYR A 5 3.564 -0.846 -12.490 1.00 44.22 C ATOM 62 CE2 TYR A 5 2.387 1.140 -11.860 1.00 42.23 C ATOM 63 CZ TYR A 5 2.714 0.193 -12.808 1.00 20.41 C ATOM 64 OH TYR A 5 2.189 0.285 -14.077 1.00 25.33 O ATOM 0 HA TYR A 5 5.216 -2.058 -8.792 1.00 24.24 H new ATOM 0 HB2 TYR A 5 3.756 0.523 -8.174 1.00 24.33 H new ATOM 0 HB3 TYR A 5 5.359 0.322 -8.851 1.00 24.33 H new ATOM 0 HD1 TYR A 5 4.753 -1.749 -10.969 1.00 4.20 H new ATOM 0 HD2 TYR A 5 2.660 1.789 -9.849 1.00 50.11 H new ATOM 0 HE1 TYR A 5 3.818 -1.587 -13.234 1.00 44.22 H new ATOM 0 HE2 TYR A 5 1.720 1.952 -12.111 1.00 42.23 H new ATOM 0 HH TYR A 5 1.609 1.073 -14.135 1.00 25.33 H new ATOM 74 N PRO A 6 5.080 -2.653 -6.261 1.00 44.41 N ATOM 75 CA PRO A 6 5.374 -2.793 -4.832 1.00 1.02 C ATOM 76 C PRO A 6 6.627 -2.028 -4.420 1.00 1.04 C ATOM 77 O PRO A 6 6.926 -1.902 -3.232 1.00 51.21 O ATOM 78 CB PRO A 6 5.586 -4.299 -4.660 1.00 22.15 C ATOM 79 CG PRO A 6 6.016 -4.777 -6.004 1.00 35.45 C ATOM 80 CD PRO A 6 5.302 -3.907 -7.000 1.00 53.23 C ATOM 0 HA PRO A 6 4.576 -2.387 -4.210 1.00 1.02 H new ATOM 0 HB2 PRO A 6 6.343 -4.508 -3.904 1.00 22.15 H new ATOM 0 HB3 PRO A 6 4.669 -4.794 -4.338 1.00 22.15 H new ATOM 0 HG2 PRO A 6 7.097 -4.696 -6.120 1.00 35.45 H new ATOM 0 HG3 PRO A 6 5.758 -5.826 -6.146 1.00 35.45 H new ATOM 0 HD2 PRO A 6 5.903 -3.745 -7.895 1.00 53.23 H new ATOM 0 HD3 PRO A 6 4.362 -4.355 -7.323 1.00 53.23 H new ATOM 88 N TRP A 7 7.355 -1.520 -5.407 1.00 4.52 N ATOM 89 CA TRP A 7 8.577 -0.766 -5.146 1.00 33.04 C ATOM 90 C TRP A 7 8.276 0.720 -4.986 1.00 52.12 C ATOM 91 O TRP A 7 9.123 1.490 -4.532 1.00 33.00 O ATOM 92 CB TRP A 7 9.583 -0.977 -6.278 1.00 55.24 C ATOM 93 CG TRP A 7 9.223 -0.245 -7.536 1.00 1.42 C ATOM 94 CD1 TRP A 7 9.487 1.063 -7.827 1.00 3.34 C ATOM 95 CD2 TRP A 7 8.532 -0.778 -8.670 1.00 61.35 C ATOM 96 NE1 TRP A 7 9.002 1.375 -9.074 1.00 20.12 N ATOM 97 CE2 TRP A 7 8.412 0.262 -9.613 1.00 5.14 C ATOM 98 CE3 TRP A 7 8.005 -2.034 -8.983 1.00 73.03 C ATOM 99 CZ2 TRP A 7 7.786 0.083 -10.843 1.00 43.12 C ATOM 100 CZ3 TRP A 7 7.383 -2.210 -10.205 1.00 2.11 C ATOM 101 CH2 TRP A 7 7.279 -1.157 -11.123 1.00 52.41 C ATOM 0 H TRP A 7 7.121 -1.616 -6.395 1.00 4.52 H new ATOM 0 HA TRP A 7 9.008 -1.132 -4.214 1.00 33.04 H new ATOM 0 HB2 TRP A 7 10.568 -0.650 -5.945 1.00 55.24 H new ATOM 0 HB3 TRP A 7 9.657 -2.043 -6.495 1.00 55.24 H new ATOM 0 HD1 TRP A 7 10.002 1.751 -7.173 1.00 3.34 H new ATOM 0 HE1 TRP A 7 9.070 2.287 -9.525 1.00 20.12 H new ATOM 0 HE3 TRP A 7 8.082 -2.853 -8.283 1.00 73.03 H new ATOM 0 HZ2 TRP A 7 7.703 0.894 -11.551 1.00 43.12 H new ATOM 0 HZ3 TRP A 7 6.970 -3.176 -10.456 1.00 2.11 H new ATOM 0 HH2 TRP A 7 6.789 -1.327 -12.070 1.00 52.41 H new ATOM 112 N CYS A 8 7.065 1.118 -5.362 1.00 70.03 N ATOM 113 CA CYS A 8 6.652 2.512 -5.261 1.00 41.53 C ATOM 114 C CYS A 8 6.906 3.055 -3.858 1.00 34.44 C ATOM 115 O CYS A 8 6.754 4.250 -3.607 1.00 15.31 O ATOM 116 CB CYS A 8 5.170 2.654 -5.615 1.00 2.23 C ATOM 117 SG CYS A 8 4.037 2.006 -4.344 1.00 4.22 S ATOM 0 H CYS A 8 6.352 0.494 -5.740 1.00 70.03 H new ATOM 0 HA CYS A 8 7.245 3.092 -5.968 1.00 41.53 H new ATOM 0 HB2 CYS A 8 4.947 3.708 -5.782 1.00 2.23 H new ATOM 0 HB3 CYS A 8 4.980 2.135 -6.554 1.00 2.23 H new ATOM 0 HG CYS A 8 3.787 0.753 -4.584 1.00 4.22 H new