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 3.181 -2.457 -8.385 1.00 72.20 N ATOM 54 CA TYR A 5 4.430 -1.734 -8.177 1.00 32.22 C ATOM 55 C TYR A 5 4.860 -1.800 -6.715 1.00 10.25 C ATOM 56 O TYR A 5 4.715 -0.842 -5.954 1.00 71.43 O ATOM 57 CB TYR A 5 4.277 -0.275 -8.610 1.00 61.20 C ATOM 58 CG TYR A 5 3.535 -0.106 -9.917 1.00 1.15 C ATOM 59 CD1 TYR A 5 3.758 -0.969 -10.982 1.00 20.31 C ATOM 60 CD2 TYR A 5 2.610 0.917 -10.085 1.00 41.20 C ATOM 61 CE1 TYR A 5 3.083 -0.818 -12.177 1.00 51.25 C ATOM 62 CE2 TYR A 5 1.929 1.075 -11.277 1.00 2.44 C ATOM 63 CZ TYR A 5 2.169 0.206 -12.320 1.00 24.21 C ATOM 64 OH TYR A 5 1.494 0.359 -13.509 1.00 13.22 O ATOM 0 HA TYR A 5 5.201 -2.208 -8.785 1.00 32.22 H new ATOM 0 HB2 TYR A 5 3.750 0.274 -7.829 1.00 61.20 H new ATOM 0 HB3 TYR A 5 5.266 0.173 -8.703 1.00 61.20 H new ATOM 0 HD1 TYR A 5 4.472 -1.772 -10.874 1.00 20.31 H new ATOM 0 HD2 TYR A 5 2.420 1.600 -9.270 1.00 41.20 H new ATOM 0 HE1 TYR A 5 3.269 -1.498 -12.995 1.00 51.25 H new ATOM 0 HE2 TYR A 5 1.213 1.875 -11.391 1.00 2.44 H new ATOM 0 HH TYR A 5 0.887 1.126 -13.444 1.00 13.22 H new ATOM 74 N PRO A 6 5.403 -2.958 -6.310 1.00 44.43 N ATOM 75 CA PRO A 6 5.868 -3.177 -4.937 1.00 74.43 C ATOM 76 C PRO A 6 7.115 -2.364 -4.610 1.00 65.41 C ATOM 77 O PRO A 6 7.541 -2.301 -3.457 1.00 2.31 O ATOM 78 CB PRO A 6 6.181 -4.675 -4.905 1.00 25.25 C ATOM 79 CG PRO A 6 6.478 -5.031 -6.320 1.00 65.13 C ATOM 80 CD PRO A 6 5.607 -4.141 -7.163 1.00 30.04 C ATOM 0 HA PRO A 6 5.127 -2.866 -4.201 1.00 74.43 H new ATOM 0 HB2 PRO A 6 7.031 -4.888 -4.257 1.00 25.25 H new ATOM 0 HB3 PRO A 6 5.336 -5.248 -4.522 1.00 25.25 H new ATOM 0 HG2 PRO A 6 7.532 -4.875 -6.549 1.00 65.13 H new ATOM 0 HG3 PRO A 6 6.263 -6.082 -6.511 1.00 65.13 H new ATOM 0 HD2 PRO A 6 6.091 -3.879 -8.104 1.00 30.04 H new ATOM 0 HD3 PRO A 6 4.662 -4.624 -7.414 1.00 30.04 H new ATOM 88 N TRP A 7 7.696 -1.745 -5.631 1.00 44.30 N ATOM 89 CA TRP A 7 8.896 -0.935 -5.451 1.00 10.12 C ATOM 90 C TRP A 7 8.534 0.514 -5.143 1.00 73.23 C ATOM 91 O TRP A 7 9.411 1.359 -4.963 1.00 21.34 O ATOM 92 CB TRP A 7 9.773 -1.000 -6.703 1.00 13.35 C ATOM 93 CG TRP A 7 9.217 -0.223 -7.858 1.00 31.22 C ATOM 94 CD1 TRP A 7 9.349 1.117 -8.083 1.00 54.25 C ATOM 95 CD2 TRP A 7 8.440 -0.741 -8.944 1.00 2.54 C ATOM 96 NE1 TRP A 7 8.700 1.464 -9.244 1.00 45.43 N ATOM 97 CE2 TRP A 7 8.136 0.343 -9.791 1.00 71.32 C ATOM 98 CE3 TRP A 7 7.974 -2.013 -9.283 1.00 70.25 C ATOM 99 CZ2 TRP A 7 7.386 0.189 -10.954 1.00 42.44 C ATOM 100 CZ3 TRP A 7 7.230 -2.164 -10.438 1.00 53.41 C ATOM 101 CH2 TRP A 7 6.942 -1.068 -11.263 1.00 3.23 C ATOM 0 H TRP A 7 7.356 -1.788 -6.592 1.00 44.30 H new ATOM 0 HA TRP A 7 9.453 -1.338 -4.605 1.00 10.12 H new ATOM 0 HB2 TRP A 7 10.766 -0.620 -6.463 1.00 13.35 H new ATOM 0 HB3 TRP A 7 9.894 -2.042 -7.000 1.00 13.35 H new ATOM 0 HD1 TRP A 7 9.884 1.803 -7.443 1.00 54.25 H new ATOM 0 HE1 TRP A 7 8.647 2.405 -9.635 1.00 45.43 H new ATOM 0 HE3 TRP A 7 8.191 -2.864 -8.654 1.00 70.25 H new ATOM 0 HZ2 TRP A 7 7.162 1.033 -11.590 1.00 42.44 H new ATOM 0 HZ3 TRP A 7 6.864 -3.143 -10.710 1.00 53.41 H new ATOM 0 HH2 TRP A 7 6.359 -1.218 -12.159 1.00 3.23 H new ATOM 112 N CYS A 8 7.236 0.795 -5.085 1.00 43.20 N ATOM 113 CA CYS A 8 6.758 2.142 -4.799 1.00 54.35 C ATOM 114 C CYS A 8 7.412 2.696 -3.537 1.00 42.01 C ATOM 115 O CYS A 8 7.345 2.083 -2.471 1.00 55.35 O ATOM 116 CB CYS A 8 5.236 2.142 -4.640 1.00 50.21 C ATOM 117 SG CYS A 8 4.362 3.188 -5.849 1.00 33.13 S ATOM 0 H CYS A 8 6.497 0.108 -5.232 1.00 43.20 H new ATOM 0 HA CYS A 8 7.030 2.782 -5.638 1.00 54.35 H new ATOM 0 HB2 CYS A 8 4.872 1.119 -4.731 1.00 50.21 H new ATOM 0 HB3 CYS A 8 4.986 2.481 -3.635 1.00 50.21 H new ATOM 0 HG CYS A 8 3.081 3.121 -5.635 1.00 33.13 H new