USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=2 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+ 168:sc= -0.0407 (180deg=-0.19) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.246 0.683 -1.088 1.00 72.10 N ATOM 2 CA GLY A 1 0.029 1.275 -1.611 1.00 53.41 C ATOM 3 C GLY A 1 0.039 1.382 -3.123 1.00 71.21 C ATOM 4 O GLY A 1 -0.631 2.241 -3.697 1.00 42.01 O ATOM 0 H1 GLY A 1 1.281 0.815 -0.057 1.00 72.10 H new ATOM 0 H2 GLY A 1 1.260 -0.334 -1.307 1.00 72.10 H new ATOM 0 H3 GLY A 1 2.071 1.142 -1.524 1.00 72.10 H new ATOM 0 HA2 GLY A 1 -0.826 0.676 -1.298 1.00 53.41 H new ATOM 0 HA3 GLY A 1 -0.102 2.268 -1.181 1.00 53.41 H new ATOM 8 N CYS A 2 0.802 0.508 -3.771 1.00 31.21 N ATOM 9 CA CYS A 2 0.899 0.508 -5.226 1.00 22.44 C ATOM 10 C CYS A 2 0.780 -0.910 -5.779 1.00 1.35 C ATOM 11 O CYS A 2 1.784 -1.582 -6.015 1.00 31.14 O ATOM 12 CB CYS A 2 2.225 1.130 -5.669 1.00 54.10 C ATOM 13 SG CYS A 2 2.474 2.839 -5.089 1.00 62.04 S ATOM 0 H CYS A 2 1.362 -0.210 -3.311 1.00 31.21 H new ATOM 0 HA CYS A 2 0.076 1.104 -5.621 1.00 22.44 H new ATOM 0 HB2 CYS A 2 3.044 0.511 -5.304 1.00 54.10 H new ATOM 0 HB3 CYS A 2 2.275 1.116 -6.758 1.00 54.10 H new ATOM 18 N VAL A 3 -0.455 -1.357 -5.983 1.00 63.31 N ATOM 19 CA VAL A 3 -0.706 -2.694 -6.509 1.00 52.55 C ATOM 20 C VAL A 3 -0.019 -2.892 -7.856 1.00 32.01 C ATOM 21 O VAL A 3 -0.316 -2.158 -8.798 1.00 30.44 O ATOM 22 CB VAL A 3 -2.215 -2.958 -6.671 1.00 62.32 C ATOM 23 CG1 VAL A 3 -2.865 -3.192 -5.316 1.00 5.32 C ATOM 24 CG2 VAL A 3 -2.883 -1.802 -7.400 1.00 71.41 C ATOM 0 H VAL A 3 -1.297 -0.814 -5.792 1.00 63.31 H new ATOM 0 HA VAL A 3 -0.296 -3.401 -5.788 1.00 52.55 H new ATOM 0 HB VAL A 3 -2.346 -3.859 -7.270 1.00 62.32 H new ATOM 0 HG11 VAL A 3 -3.931 -3.377 -5.451 1.00 5.32 H new ATOM 0 HG12 VAL A 3 -2.405 -4.056 -4.836 1.00 5.32 H new ATOM 0 HG13 VAL A 3 -2.726 -2.311 -4.689 1.00 5.32 H new ATOM 0 HG21 VAL A 3 -3.949 -2.006 -7.506 1.00 71.41 H new ATOM 0 HG22 VAL A 3 -2.744 -0.883 -6.830 1.00 71.41 H new ATOM 0 HG23 VAL A 3 -2.436 -1.688 -8.387 1.00 71.41 H new HETATM 34 N DLE A 4 0.874 -3.869 -7.918 1.00 11.30 N HETATM 35 CA DLE A 4 1.591 -4.150 -9.150 1.00 74.22 C HETATM 36 CB DLE A 4 1.581 -5.651 -9.445 1.00 31.52 C HETATM 37 CG DLE A 4 1.160 -6.055 -10.859 1.00 51.34 C HETATM 38 CD1 DLE A 4 0.552 -7.458 -10.871 1.00 75.42 C HETATM 39 CD2 DLE A 4 2.330 -5.929 -11.837 1.00 25.14 C HETATM 40 C DLE A 4 2.995 -3.549 -9.067 1.00 1.02 C HETATM 41 O DLE A 4 3.959 -4.061 -9.637 1.00 0.41 O HETATM 0 HD23 DLE A 4 2.677 -4.896 -11.858 1.00 25.14 H new HETATM 0 HD22 DLE A 4 3.144 -6.579 -11.516 1.00 25.14 H new HETATM 0 HD21 DLE A 4 2.003 -6.222 -12.835 1.00 25.14 H new HETATM 0 HD13 DLE A 4 1.287 -8.176 -10.507 1.00 75.42 H new HETATM 0 HD12 DLE A 4 -0.326 -7.479 -10.226 1.00 75.42 H new HETATM 0 HD11 DLE A 4 0.261 -7.720 -11.888 1.00 75.42 H new HETATM 0 HG DLE A 4 0.385 -5.366 -11.194 1.00 51.34 H new HETATM 0 HB3 DLE A 4 2.580 -6.044 -9.259 1.00 31.52 H new HETATM 0 HB2 DLE A 4 0.911 -6.136 -8.735 1.00 31.52 H new HETATM 0 HA DLE A 4 1.092 -3.679 -9.997 1.00 74.22 H new HETATM 0 H DLE A 4 0.453 -4.632 -7.387 1.00 11.30 H new ATOM 53 N TYR A 5 3.090 -2.443 -8.338 1.00 12.41 N ATOM 54 CA TYR A 5 4.360 -1.749 -8.164 1.00 2.44 C ATOM 55 C TYR A 5 4.833 -1.834 -6.716 1.00 5.03 C ATOM 56 O TYR A 5 4.729 -0.880 -5.944 1.00 32.40 O ATOM 57 CB TYR A 5 4.227 -0.284 -8.583 1.00 13.54 C ATOM 58 CG TYR A 5 3.445 -0.089 -9.862 1.00 42.43 C ATOM 59 CD1 TYR A 5 3.615 -0.948 -10.941 1.00 14.31 C ATOM 60 CD2 TYR A 5 2.537 0.955 -9.992 1.00 74.31 C ATOM 61 CE1 TYR A 5 2.903 -0.773 -12.112 1.00 43.40 C ATOM 62 CE2 TYR A 5 1.820 1.136 -11.159 1.00 52.51 C ATOM 63 CZ TYR A 5 2.007 0.271 -12.216 1.00 70.42 C ATOM 64 OH TYR A 5 1.295 0.447 -13.381 1.00 4.43 O ATOM 0 H TYR A 5 2.302 -2.008 -7.858 1.00 12.41 H new ATOM 0 HA TYR A 5 5.100 -2.236 -8.799 1.00 2.44 H new ATOM 0 HB2 TYR A 5 3.741 0.272 -7.781 1.00 13.54 H new ATOM 0 HB3 TYR A 5 5.223 0.142 -8.707 1.00 13.54 H new ATOM 0 HD1 TYR A 5 4.316 -1.766 -10.863 1.00 14.31 H new ATOM 0 HD2 TYR A 5 2.389 1.636 -9.167 1.00 74.31 H new ATOM 0 HE1 TYR A 5 3.047 -1.450 -12.941 1.00 43.40 H new ATOM 0 HE2 TYR A 5 1.116 1.951 -11.243 1.00 52.51 H new ATOM 0 HH TYR A 5 0.707 1.226 -13.291 1.00 4.43 H new ATOM 74 N PRO A 6 5.368 -3.004 -6.337 1.00 61.53 N ATOM 75 CA PRO A 6 5.870 -3.244 -4.981 1.00 11.21 C ATOM 76 C PRO A 6 7.141 -2.456 -4.686 1.00 5.33 C ATOM 77 O PRO A 6 7.604 -2.410 -3.546 1.00 32.02 O ATOM 78 CB PRO A 6 6.158 -4.747 -4.969 1.00 72.24 C ATOM 79 CG PRO A 6 6.405 -5.097 -6.396 1.00 41.53 C ATOM 80 CD PRO A 6 5.524 -4.184 -7.205 1.00 25.24 C ATOM 0 HA PRO A 6 5.156 -2.927 -4.221 1.00 11.21 H new ATOM 0 HB2 PRO A 6 7.024 -4.979 -4.349 1.00 72.24 H new ATOM 0 HB3 PRO A 6 5.316 -5.308 -4.564 1.00 72.24 H new ATOM 0 HG2 PRO A 6 7.454 -4.958 -6.656 1.00 41.53 H new ATOM 0 HG3 PRO A 6 6.165 -6.143 -6.589 1.00 41.53 H new ATOM 0 HD2 PRO A 6 5.983 -3.924 -8.159 1.00 25.24 H new ATOM 0 HD3 PRO A 6 4.563 -4.648 -7.430 1.00 25.24 H new ATOM 88 N TRP A 7 7.701 -1.837 -5.719 1.00 4.12 N ATOM 89 CA TRP A 7 8.920 -1.050 -5.569 1.00 42.21 C ATOM 90 C TRP A 7 8.593 0.402 -5.238 1.00 43.12 C ATOM 91 O TRP A 7 9.491 1.231 -5.081 1.00 74.25 O ATOM 92 CB TRP A 7 9.756 -1.119 -6.848 1.00 4.41 C ATOM 93 CG TRP A 7 9.178 -0.324 -7.980 1.00 33.34 C ATOM 94 CD1 TRP A 7 9.323 1.016 -8.199 1.00 64.30 C ATOM 95 CD2 TRP A 7 8.360 -0.821 -9.045 1.00 12.23 C ATOM 96 NE1 TRP A 7 8.645 1.382 -9.337 1.00 3.24 N ATOM 97 CE2 TRP A 7 8.047 0.274 -9.874 1.00 74.23 C ATOM 98 CE3 TRP A 7 7.863 -2.083 -9.380 1.00 24.34 C ATOM 99 CZ2 TRP A 7 7.259 0.142 -11.015 1.00 21.52 C ATOM 100 CZ3 TRP A 7 7.082 -2.213 -10.512 1.00 14.13 C ATOM 101 CH2 TRP A 7 6.786 -1.106 -11.319 1.00 22.12 C ATOM 0 H TRP A 7 7.331 -1.865 -6.669 1.00 4.12 H new ATOM 0 HA TRP A 7 9.495 -1.470 -4.744 1.00 42.21 H new ATOM 0 HB2 TRP A 7 10.762 -0.757 -6.636 1.00 4.41 H new ATOM 0 HB3 TRP A 7 9.850 -2.160 -7.156 1.00 4.41 H new ATOM 0 HD1 TRP A 7 9.887 1.689 -7.571 1.00 64.30 H new ATOM 0 HE1 TRP A 7 8.595 2.326 -9.719 1.00 3.24 H new ATOM 0 HE3 TRP A 7 8.086 -2.942 -8.765 1.00 24.34 H new ATOM 0 HZ2 TRP A 7 7.029 0.994 -11.638 1.00 21.52 H new ATOM 0 HZ3 TRP A 7 6.693 -3.184 -10.780 1.00 14.13 H new ATOM 0 HH2 TRP A 7 6.173 -1.240 -12.198 1.00 22.12 H new ATOM 112 N CYS A 8 7.304 0.705 -5.133 1.00 34.43 N ATOM 113 CA CYS A 8 6.858 2.057 -4.820 1.00 51.15 C ATOM 114 C CYS A 8 7.566 2.590 -3.578 1.00 34.32 C ATOM 115 O CYS A 8 7.936 1.825 -2.687 1.00 64.23 O ATOM 116 CB CYS A 8 5.343 2.081 -4.608 1.00 20.13 C ATOM 117 SG CYS A 8 4.444 3.146 -5.781 1.00 1.14 S ATOM 0 H CYS A 8 6.549 0.031 -5.260 1.00 34.43 H new ATOM 0 HA CYS A 8 7.110 2.700 -5.663 1.00 51.15 H new ATOM 0 HB2 CYS A 8 4.959 1.064 -4.690 1.00 20.13 H new ATOM 0 HB3 CYS A 8 5.134 2.420 -3.593 1.00 20.13 H new TER 122 CYS A 8