USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 57 hydrogens (11 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 NoAdj-H: A 4 DLE H2 : A 4 DLE N : A 3 VAL C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.245 0.971 -0.679 1.00 20.14 N ATOM 2 CA GLY A 1 2.118 -0.079 -1.170 1.00 30.22 C ATOM 3 C GLY A 1 3.585 0.252 -0.983 1.00 43.15 C ATOM 4 O GLY A 1 4.026 0.551 0.127 1.00 60.21 O ATOM 0 H1 GLY A 1 0.253 0.697 -0.830 1.00 20.14 H new ATOM 0 H2 GLY A 1 1.414 1.116 0.337 1.00 20.14 H new ATOM 0 H3 GLY A 1 1.442 1.854 -1.192 1.00 20.14 H new ATOM 0 HA2 GLY A 1 1.890 -1.010 -0.650 1.00 30.22 H new ATOM 0 HA3 GLY A 1 1.919 -0.248 -2.228 1.00 30.22 H new ATOM 8 N CYS A 2 4.345 0.198 -2.072 1.00 43.22 N ATOM 9 CA CYS A 2 5.772 0.493 -2.025 1.00 23.34 C ATOM 10 C CYS A 2 6.109 1.695 -2.902 1.00 63.44 C ATOM 11 O CYS A 2 6.563 1.541 -4.036 1.00 41.15 O ATOM 12 CB CYS A 2 6.581 -0.725 -2.476 1.00 21.12 C ATOM 13 SG CYS A 2 7.027 -1.863 -1.125 1.00 63.33 S ATOM 0 H CYS A 2 3.996 -0.048 -2.998 1.00 43.22 H new ATOM 0 HA CYS A 2 6.034 0.733 -0.995 1.00 23.34 H new ATOM 0 HB2 CYS A 2 6.007 -1.273 -3.223 1.00 21.12 H new ATOM 0 HB3 CYS A 2 7.493 -0.382 -2.964 1.00 21.12 H new ATOM 18 N VAL A 3 5.884 2.891 -2.370 1.00 10.44 N ATOM 19 CA VAL A 3 6.165 4.120 -3.103 1.00 34.11 C ATOM 20 C VAL A 3 7.620 4.170 -3.555 1.00 12.14 C ATOM 21 O VAL A 3 8.514 4.149 -2.710 1.00 12.20 O ATOM 22 CB VAL A 3 5.860 5.365 -2.249 1.00 42.21 C ATOM 23 CG1 VAL A 3 4.359 5.555 -2.097 1.00 73.23 C ATOM 24 CG2 VAL A 3 6.532 5.255 -0.889 1.00 3.21 C ATOM 0 H VAL A 3 5.508 3.036 -1.433 1.00 10.44 H new ATOM 0 HA VAL A 3 5.516 4.122 -3.979 1.00 34.11 H new ATOM 0 HB VAL A 3 6.262 6.241 -2.758 1.00 42.21 H new ATOM 0 HG11 VAL A 3 4.164 6.439 -1.491 1.00 73.23 H new ATOM 0 HG12 VAL A 3 3.907 5.682 -3.081 1.00 73.23 H new ATOM 0 HG13 VAL A 3 3.929 4.679 -1.611 1.00 73.23 H new ATOM 0 HG21 VAL A 3 6.306 6.143 -0.299 1.00 3.21 H new ATOM 0 HG22 VAL A 3 6.162 4.371 -0.371 1.00 3.21 H new ATOM 0 HG23 VAL A 3 7.611 5.172 -1.022 1.00 3.21 H new HETATM 34 N DLE A 4 7.824 4.235 -4.862 1.00 60.11 N HETATM 35 CA DLE A 4 9.170 4.288 -5.408 1.00 33.24 C HETATM 36 CB DLE A 4 9.272 5.377 -6.477 1.00 11.31 C HETATM 37 CG DLE A 4 9.129 6.818 -5.982 1.00 52.13 C HETATM 38 CD1 DLE A 4 7.903 7.492 -6.603 1.00 64.31 C HETATM 39 CD2 DLE A 4 10.410 7.615 -6.235 1.00 65.54 C HETATM 40 C DLE A 4 9.568 2.897 -5.906 1.00 42.44 C HETATM 41 O DLE A 4 10.244 2.737 -6.923 1.00 3.51 O HETATM 0 HD23 DLE A 4 11.241 7.146 -5.708 1.00 65.54 H new HETATM 0 HD22 DLE A 4 10.622 7.633 -7.304 1.00 65.54 H new HETATM 0 HD21 DLE A 4 10.281 8.635 -5.874 1.00 65.54 H new HETATM 0 HD13 DLE A 4 8.005 7.504 -7.688 1.00 64.31 H new HETATM 0 HD12 DLE A 4 7.005 6.938 -6.329 1.00 64.31 H new HETATM 0 HD11 DLE A 4 7.824 8.515 -6.235 1.00 64.31 H new HETATM 0 HG DLE A 4 8.972 6.794 -4.904 1.00 52.13 H new HETATM 0 HB3 DLE A 4 10.236 5.279 -6.976 1.00 11.31 H new HETATM 0 HB2 DLE A 4 8.504 5.194 -7.228 1.00 11.31 H new HETATM 0 HA DLE A 4 9.885 4.567 -4.634 1.00 33.24 H new HETATM 0 H DLE A 4 7.109 4.876 -5.206 1.00 60.11 H new ATOM 53 N TYR A 5 9.131 1.887 -5.163 1.00 12.55 N ATOM 54 CA TYR A 5 9.429 0.502 -5.504 1.00 73.41 C ATOM 55 C TYR A 5 8.163 -0.240 -5.924 1.00 44.01 C ATOM 56 O TYR A 5 7.572 -0.998 -5.154 1.00 44.34 O ATOM 57 CB TYR A 5 10.080 -0.210 -4.317 1.00 13.44 C ATOM 58 CG TYR A 5 10.919 0.702 -3.450 1.00 53.43 C ATOM 59 CD1 TYR A 5 12.243 0.974 -3.772 1.00 70.33 C ATOM 60 CD2 TYR A 5 10.388 1.292 -2.310 1.00 20.23 C ATOM 61 CE1 TYR A 5 13.014 1.806 -2.983 1.00 72.25 C ATOM 62 CE2 TYR A 5 11.151 2.126 -1.516 1.00 12.21 C ATOM 63 CZ TYR A 5 12.463 2.380 -1.857 1.00 21.02 C ATOM 64 OH TYR A 5 13.227 3.209 -1.068 1.00 13.51 O ATOM 0 H TYR A 5 8.569 2.002 -4.320 1.00 12.55 H new ATOM 0 HA TYR A 5 10.124 0.503 -6.344 1.00 73.41 H new ATOM 0 HB2 TYR A 5 9.301 -0.664 -3.705 1.00 13.44 H new ATOM 0 HB3 TYR A 5 10.706 -1.021 -4.689 1.00 13.44 H new ATOM 0 HD1 TYR A 5 12.677 0.527 -4.654 1.00 70.33 H new ATOM 0 HD2 TYR A 5 9.361 1.095 -2.040 1.00 20.23 H new ATOM 0 HE1 TYR A 5 14.042 2.006 -3.247 1.00 72.25 H new ATOM 0 HE2 TYR A 5 10.722 2.577 -0.633 1.00 12.21 H new ATOM 0 HH TYR A 5 12.689 3.531 -0.315 1.00 13.51 H new ATOM 74 N PRO A 6 7.737 -0.018 -7.176 1.00 52.12 N ATOM 75 CA PRO A 6 6.538 -0.656 -7.729 1.00 45.12 C ATOM 76 C PRO A 6 6.730 -2.152 -7.955 1.00 41.32 C ATOM 77 O PRO A 6 5.787 -2.862 -8.306 1.00 4.53 O ATOM 78 CB PRO A 6 6.337 0.065 -9.064 1.00 53.13 C ATOM 79 CG PRO A 6 7.694 0.551 -9.441 1.00 54.31 C ATOM 80 CD PRO A 6 8.392 0.873 -8.149 1.00 31.22 C ATOM 0 HA PRO A 6 5.686 -0.578 -7.054 1.00 45.12 H new ATOM 0 HB2 PRO A 6 5.933 -0.608 -9.820 1.00 53.13 H new ATOM 0 HB3 PRO A 6 5.634 0.892 -8.965 1.00 53.13 H new ATOM 0 HG2 PRO A 6 8.239 -0.209 -10.000 1.00 54.31 H new ATOM 0 HG3 PRO A 6 7.630 1.432 -10.080 1.00 54.31 H new ATOM 0 HD2 PRO A 6 9.463 0.681 -8.212 1.00 31.22 H new ATOM 0 HD3 PRO A 6 8.272 1.922 -7.878 1.00 31.22 H new ATOM 88 N TRP A 7 7.955 -2.624 -7.752 1.00 54.42 N ATOM 89 CA TRP A 7 8.269 -4.036 -7.934 1.00 30.33 C ATOM 90 C TRP A 7 8.192 -4.786 -6.608 1.00 45.32 C ATOM 91 O TRP A 7 8.913 -5.760 -6.392 1.00 64.41 O ATOM 92 CB TRP A 7 9.662 -4.196 -8.544 1.00 44.51 C ATOM 93 CG TRP A 7 10.740 -3.524 -7.748 1.00 11.21 C ATOM 94 CD1 TRP A 7 11.364 -4.014 -6.636 1.00 54.40 C ATOM 95 CD2 TRP A 7 11.319 -2.239 -8.002 1.00 35.02 C ATOM 96 NE1 TRP A 7 12.295 -3.111 -6.183 1.00 41.53 N ATOM 97 CE2 TRP A 7 12.288 -2.014 -7.004 1.00 75.14 C ATOM 98 CE3 TRP A 7 11.114 -1.258 -8.975 1.00 40.24 C ATOM 99 CZ2 TRP A 7 13.047 -0.848 -6.954 1.00 61.33 C ATOM 100 CZ3 TRP A 7 11.868 -0.101 -8.924 1.00 65.12 C ATOM 101 CH2 TRP A 7 12.826 0.096 -7.920 1.00 71.41 C ATOM 0 H TRP A 7 8.746 -2.050 -7.461 1.00 54.42 H new ATOM 0 HA TRP A 7 7.531 -4.462 -8.614 1.00 30.33 H new ATOM 0 HB2 TRP A 7 9.893 -5.258 -8.631 1.00 44.51 H new ATOM 0 HB3 TRP A 7 9.658 -3.787 -9.554 1.00 44.51 H new ATOM 0 HD1 TRP A 7 11.156 -4.971 -6.180 1.00 54.40 H new ATOM 0 HE1 TRP A 7 12.894 -3.237 -5.367 1.00 41.53 H new ATOM 0 HE3 TRP A 7 10.379 -1.401 -9.753 1.00 40.24 H new ATOM 0 HZ2 TRP A 7 13.784 -0.694 -6.180 1.00 61.33 H new ATOM 0 HZ3 TRP A 7 11.716 0.665 -9.671 1.00 65.12 H new ATOM 0 HH2 TRP A 7 13.401 1.010 -7.908 1.00 71.41 H new ATOM 112 N CYS A 8 7.315 -4.326 -5.723 1.00 53.40 N ATOM 113 CA CYS A 8 7.144 -4.952 -4.418 1.00 31.32 C ATOM 114 C CYS A 8 6.110 -6.073 -4.484 1.00 3.04 C ATOM 115 O CYS A 8 6.436 -7.212 -4.819 1.00 1.12 O ATOM 116 CB CYS A 8 6.718 -3.911 -3.381 1.00 23.23 C ATOM 117 SG CYS A 8 8.109 -3.089 -2.539 1.00 13.23 S ATOM 0 H CYS A 8 6.711 -3.521 -5.886 1.00 53.40 H new ATOM 0 HA CYS A 8 8.101 -5.381 -4.120 1.00 31.32 H new ATOM 0 HB2 CYS A 8 6.106 -3.154 -3.872 1.00 23.23 H new ATOM 0 HB3 CYS A 8 6.089 -4.394 -2.633 1.00 23.23 H new TER 122 CYS A 8