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+ -112:sc= 0.0803 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.467 -0.630 -0.201 1.00 74.21 N ATOM 2 CA GLY A 1 2.327 -0.504 -1.363 1.00 23.43 C ATOM 3 C GLY A 1 3.702 0.028 -1.011 1.00 1.33 C ATOM 4 O GLY A 1 3.979 0.334 0.149 1.00 4.15 O ATOM 0 H1 GLY A 1 1.287 -1.636 -0.010 1.00 74.21 H new ATOM 0 H2 GLY A 1 1.932 -0.199 0.623 1.00 74.21 H new ATOM 0 H3 GLY A 1 0.565 -0.146 -0.383 1.00 74.21 H new ATOM 0 HA2 GLY A 1 2.429 -1.477 -1.843 1.00 23.43 H new ATOM 0 HA3 GLY A 1 1.858 0.161 -2.088 1.00 23.43 H new ATOM 8 N CYS A 2 4.567 0.139 -2.014 1.00 32.44 N ATOM 9 CA CYS A 2 5.921 0.636 -1.805 1.00 23.31 C ATOM 10 C CYS A 2 6.230 1.789 -2.756 1.00 21.33 C ATOM 11 O CYS A 2 6.678 1.576 -3.882 1.00 71.35 O ATOM 12 CB CYS A 2 6.937 -0.491 -2.005 1.00 50.11 C ATOM 13 SG CYS A 2 6.363 -2.121 -1.429 1.00 55.12 S ATOM 0 H CYS A 2 4.354 -0.109 -2.980 1.00 32.44 H new ATOM 0 HA CYS A 2 5.993 1.003 -0.781 1.00 23.31 H new ATOM 0 HB2 CYS A 2 7.185 -0.559 -3.064 1.00 50.11 H new ATOM 0 HB3 CYS A 2 7.856 -0.235 -1.478 1.00 50.11 H new ATOM 18 N VAL A 3 5.988 3.011 -2.293 1.00 13.10 N ATOM 19 CA VAL A 3 6.241 4.198 -3.101 1.00 12.34 C ATOM 20 C VAL A 3 7.686 4.236 -3.585 1.00 71.51 C ATOM 21 O VAL A 3 8.598 4.257 -2.760 1.00 33.22 O ATOM 22 CB VAL A 3 5.942 5.487 -2.312 1.00 52.45 C ATOM 23 CG1 VAL A 3 4.442 5.678 -2.149 1.00 34.41 C ATOM 24 CG2 VAL A 3 6.634 5.456 -0.958 1.00 43.34 C ATOM 0 H VAL A 3 5.617 3.205 -1.363 1.00 13.10 H new ATOM 0 HA VAL A 3 5.574 4.143 -3.961 1.00 12.34 H new ATOM 0 HB VAL A 3 6.333 6.335 -2.875 1.00 52.45 H new ATOM 0 HG11 VAL A 3 4.250 6.593 -1.589 1.00 34.41 H new ATOM 0 HG12 VAL A 3 3.975 5.749 -3.132 1.00 34.41 H new ATOM 0 HG13 VAL A 3 4.024 4.828 -1.609 1.00 34.41 H new ATOM 0 HG21 VAL A 3 6.412 6.374 -0.415 1.00 43.34 H new ATOM 0 HG22 VAL A 3 6.276 4.600 -0.386 1.00 43.34 H new ATOM 0 HG23 VAL A 3 7.711 5.371 -1.102 1.00 43.34 H new HETATM 34 N DLE A 4 7.862 4.243 -4.898 1.00 51.13 N HETATM 35 CA DLE A 4 9.195 4.278 -5.474 1.00 44.23 C HETATM 36 CB DLE A 4 9.265 5.311 -6.601 1.00 62.33 C HETATM 37 CG DLE A 4 9.123 6.775 -6.180 1.00 23.45 C HETATM 38 CD1 DLE A 4 7.879 7.407 -6.805 1.00 54.20 C HETATM 39 CD2 DLE A 4 10.393 7.564 -6.505 1.00 13.42 C HETATM 40 C DLE A 4 9.596 2.867 -5.908 1.00 25.23 C HETATM 41 O DLE A 4 10.358 2.666 -6.854 1.00 51.23 O HETATM 0 HD23 DLE A 4 11.238 7.128 -5.973 1.00 13.42 H new HETATM 0 HD22 DLE A 4 10.581 7.526 -7.578 1.00 13.42 H new HETATM 0 HD21 DLE A 4 10.266 8.601 -6.196 1.00 13.42 H new HETATM 0 HD13 DLE A 4 7.955 7.362 -7.891 1.00 54.20 H new HETATM 0 HD12 DLE A 4 6.992 6.863 -6.480 1.00 54.20 H new HETATM 0 HD11 DLE A 4 7.802 8.447 -6.489 1.00 54.20 H new HETATM 0 HG DLE A 4 8.991 6.809 -5.099 1.00 23.45 H new HETATM 0 HB3 DLE A 4 10.218 5.193 -7.116 1.00 62.33 H new HETATM 0 HB2 DLE A 4 8.481 5.084 -7.324 1.00 62.33 H new HETATM 0 HA DLE A 4 9.923 4.602 -4.730 1.00 44.23 H new HETATM 0 H DLE A 4 7.134 4.859 -5.259 1.00 51.13 H new ATOM 53 N TYR A 5 9.063 1.886 -5.188 1.00 72.25 N ATOM 54 CA TYR A 5 9.349 0.485 -5.475 1.00 4.12 C ATOM 55 C TYR A 5 8.100 -0.236 -5.970 1.00 71.44 C ATOM 56 O TYR A 5 7.469 -1.008 -5.247 1.00 40.33 O ATOM 57 CB TYR A 5 9.893 -0.212 -4.226 1.00 54.41 C ATOM 58 CG TYR A 5 10.811 0.659 -3.398 1.00 63.44 C ATOM 59 CD1 TYR A 5 10.301 1.535 -2.448 1.00 73.33 C ATOM 60 CD2 TYR A 5 12.189 0.606 -3.567 1.00 23.20 C ATOM 61 CE1 TYR A 5 11.136 2.332 -1.690 1.00 51.21 C ATOM 62 CE2 TYR A 5 13.032 1.398 -2.812 1.00 41.54 C ATOM 63 CZ TYR A 5 12.501 2.260 -1.876 1.00 12.25 C ATOM 64 OH TYR A 5 13.337 3.053 -1.123 1.00 20.52 O ATOM 0 H TYR A 5 8.431 2.035 -4.402 1.00 72.25 H new ATOM 0 HA TYR A 5 10.103 0.448 -6.261 1.00 4.12 H new ATOM 0 HB2 TYR A 5 9.056 -0.535 -3.607 1.00 54.41 H new ATOM 0 HB3 TYR A 5 10.432 -1.110 -4.527 1.00 54.41 H new ATOM 0 HD1 TYR A 5 9.233 1.594 -2.300 1.00 73.33 H new ATOM 0 HD2 TYR A 5 12.608 -0.066 -4.301 1.00 23.20 H new ATOM 0 HE1 TYR A 5 10.723 3.008 -0.956 1.00 51.21 H new ATOM 0 HE2 TYR A 5 14.101 1.342 -2.954 1.00 41.54 H new ATOM 0 HH TYR A 5 14.268 2.880 -1.376 1.00 20.52 H new ATOM 74 N PRO A 6 7.733 0.019 -7.235 1.00 61.01 N ATOM 75 CA PRO A 6 6.557 -0.596 -7.858 1.00 23.32 C ATOM 76 C PRO A 6 6.749 -2.088 -8.111 1.00 41.31 C ATOM 77 O PRO A 6 5.825 -2.777 -8.542 1.00 31.43 O ATOM 78 CB PRO A 6 6.422 0.158 -9.183 1.00 2.11 C ATOM 79 CG PRO A 6 7.798 0.643 -9.485 1.00 62.50 C ATOM 80 CD PRO A 6 8.438 0.928 -8.155 1.00 23.44 C ATOM 0 HA PRO A 6 5.675 -0.527 -7.221 1.00 23.32 H new ATOM 0 HB2 PRO A 6 6.050 -0.494 -9.973 1.00 2.11 H new ATOM 0 HB3 PRO A 6 5.720 0.987 -9.097 1.00 2.11 H new ATOM 0 HG2 PRO A 6 8.364 -0.107 -10.037 1.00 62.50 H new ATOM 0 HG3 PRO A 6 7.769 1.540 -10.104 1.00 62.50 H new ATOM 0 HD2 PRO A 6 9.510 0.729 -8.174 1.00 23.44 H new ATOM 0 HD3 PRO A 6 8.313 1.971 -7.864 1.00 23.44 H new ATOM 88 N TRP A 7 7.953 -2.579 -7.841 1.00 42.50 N ATOM 89 CA TRP A 7 8.265 -3.989 -8.040 1.00 23.44 C ATOM 90 C TRP A 7 8.071 -4.777 -6.749 1.00 12.13 C ATOM 91 O TRP A 7 8.734 -5.789 -6.521 1.00 62.12 O ATOM 92 CB TRP A 7 9.703 -4.150 -8.538 1.00 14.32 C ATOM 93 CG TRP A 7 10.711 -3.448 -7.679 1.00 33.24 C ATOM 94 CD1 TRP A 7 11.242 -3.899 -6.504 1.00 63.44 C ATOM 95 CD2 TRP A 7 11.306 -2.170 -7.926 1.00 42.01 C ATOM 96 NE1 TRP A 7 12.133 -2.978 -6.007 1.00 35.52 N ATOM 97 CE2 TRP A 7 12.190 -1.909 -6.861 1.00 23.11 C ATOM 98 CE3 TRP A 7 11.180 -1.221 -8.944 1.00 64.45 C ATOM 99 CZ2 TRP A 7 12.942 -0.739 -6.787 1.00 74.20 C ATOM 100 CZ3 TRP A 7 11.926 -0.061 -8.870 1.00 4.35 C ATOM 101 CH2 TRP A 7 12.798 0.172 -7.798 1.00 5.23 C ATOM 0 H TRP A 7 8.729 -2.022 -7.484 1.00 42.50 H new ATOM 0 HA TRP A 7 7.581 -4.384 -8.792 1.00 23.44 H new ATOM 0 HB2 TRP A 7 9.949 -5.211 -8.581 1.00 14.32 H new ATOM 0 HB3 TRP A 7 9.773 -3.766 -9.556 1.00 14.32 H new ATOM 0 HD1 TRP A 7 10.998 -4.841 -6.035 1.00 63.44 H new ATOM 0 HE1 TRP A 7 12.665 -3.075 -5.142 1.00 35.52 H new ATOM 0 HE3 TRP A 7 10.511 -1.392 -9.774 1.00 64.45 H new ATOM 0 HZ2 TRP A 7 13.614 -0.557 -5.962 1.00 74.20 H new ATOM 0 HZ3 TRP A 7 11.836 0.679 -9.651 1.00 4.35 H new ATOM 0 HH2 TRP A 7 13.368 1.089 -7.769 1.00 5.23 H new ATOM 112 N CYS A 8 7.157 -4.307 -5.906 1.00 3.12 N ATOM 113 CA CYS A 8 6.875 -4.967 -4.637 1.00 23.01 C ATOM 114 C CYS A 8 5.797 -6.033 -4.806 1.00 54.02 C ATOM 115 O CYS A 8 5.499 -6.782 -3.875 1.00 51.34 O ATOM 116 CB CYS A 8 6.434 -3.941 -3.591 1.00 43.03 C ATOM 117 SG CYS A 8 7.802 -3.246 -2.608 1.00 73.42 S ATOM 0 H CYS A 8 6.599 -3.471 -6.079 1.00 3.12 H new ATOM 0 HA CYS A 8 7.790 -5.452 -4.297 1.00 23.01 H new ATOM 0 HB2 CYS A 8 5.912 -3.127 -4.094 1.00 43.03 H new ATOM 0 HB3 CYS A 8 5.718 -4.410 -2.916 1.00 43.03 H new TER 122 CYS A 8