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+ -133:sc= 0.0316 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.078 0.347 -0.890 1.00 51.23 N ATOM 2 CA GLY A 1 0.167 0.586 -1.597 1.00 13.43 C ATOM 3 C GLY A 1 -0.031 0.712 -3.094 1.00 54.33 C ATOM 4 O GLY A 1 -1.085 1.153 -3.554 1.00 14.12 O ATOM 0 H1 GLY A 1 -1.138 0.982 -0.069 1.00 51.23 H new ATOM 0 H2 GLY A 1 -1.880 0.528 -1.528 1.00 51.23 H new ATOM 0 H3 GLY A 1 -1.109 -0.641 -0.566 1.00 51.23 H new ATOM 0 HA2 GLY A 1 0.628 1.498 -1.217 1.00 13.43 H new ATOM 0 HA3 GLY A 1 0.860 -0.230 -1.393 1.00 13.43 H new ATOM 8 N CYS A 2 0.985 0.326 -3.858 1.00 74.25 N ATOM 9 CA CYS A 2 0.919 0.399 -5.313 1.00 42.10 C ATOM 10 C CYS A 2 0.873 -0.997 -5.927 1.00 24.45 C ATOM 11 O CYS A 2 1.910 -1.587 -6.233 1.00 53.25 O ATOM 12 CB CYS A 2 2.123 1.169 -5.860 1.00 55.33 C ATOM 13 SG CYS A 2 2.457 2.738 -4.996 1.00 23.51 S ATOM 0 H CYS A 2 1.864 -0.041 -3.494 1.00 74.25 H new ATOM 0 HA CYS A 2 0.004 0.926 -5.584 1.00 42.10 H new ATOM 0 HB2 CYS A 2 3.007 0.535 -5.794 1.00 55.33 H new ATOM 0 HB3 CYS A 2 1.958 1.377 -6.917 1.00 55.33 H new ATOM 18 N VAL A 3 -0.336 -1.521 -6.103 1.00 24.03 N ATOM 19 CA VAL A 3 -0.518 -2.847 -6.681 1.00 24.14 C ATOM 20 C VAL A 3 0.194 -2.964 -8.024 1.00 1.32 C ATOM 21 O VAL A 3 -0.099 -2.186 -8.930 1.00 51.14 O ATOM 22 CB VAL A 3 -2.010 -3.176 -6.873 1.00 11.33 C ATOM 23 CG1 VAL A 3 -2.692 -3.369 -5.527 1.00 11.42 C ATOM 24 CG2 VAL A 3 -2.697 -2.081 -7.676 1.00 20.42 C ATOM 0 H VAL A 3 -1.204 -1.047 -5.853 1.00 24.03 H new ATOM 0 HA VAL A 3 -0.084 -3.560 -5.980 1.00 24.14 H new ATOM 0 HB VAL A 3 -2.090 -4.109 -7.431 1.00 11.33 H new ATOM 0 HG11 VAL A 3 -3.746 -3.601 -5.683 1.00 11.42 H new ATOM 0 HG12 VAL A 3 -2.215 -4.190 -4.992 1.00 11.42 H new ATOM 0 HG13 VAL A 3 -2.605 -2.454 -4.940 1.00 11.42 H new ATOM 0 HG21 VAL A 3 -3.751 -2.329 -7.803 1.00 20.42 H new ATOM 0 HG22 VAL A 3 -2.609 -1.132 -7.147 1.00 20.42 H new ATOM 0 HG23 VAL A 3 -2.224 -1.996 -8.654 1.00 20.42 H new HETATM 34 N DLE A 4 1.104 -3.922 -8.122 1.00 74.10 N HETATM 35 CA DLE A 4 1.845 -4.127 -9.355 1.00 34.11 C HETATM 36 CB DLE A 4 1.878 -5.613 -9.720 1.00 15.43 C HETATM 37 CG DLE A 4 0.703 -6.124 -10.557 1.00 1.05 C HETATM 38 CD1 DLE A 4 -0.631 -5.825 -9.869 1.00 62.43 C HETATM 39 CD2 DLE A 4 0.864 -7.612 -10.875 1.00 15.21 C HETATM 40 C DLE A 4 3.232 -3.496 -9.222 1.00 51.41 C HETATM 41 O DLE A 4 4.223 -3.975 -9.774 1.00 12.21 O HETATM 0 HD23 DLE A 4 1.786 -7.767 -11.435 1.00 15.21 H new HETATM 0 HD22 DLE A 4 0.905 -8.180 -9.946 1.00 15.21 H new HETATM 0 HD21 DLE A 4 0.016 -7.951 -11.471 1.00 15.21 H new HETATM 0 HD13 DLE A 4 -0.656 -6.315 -8.896 1.00 62.43 H new HETATM 0 HD12 DLE A 4 -0.739 -4.748 -9.736 1.00 62.43 H new HETATM 0 HD11 DLE A 4 -1.450 -6.198 -10.484 1.00 62.43 H new HETATM 0 HG DLE A 4 0.701 -5.590 -11.507 1.00 1.05 H new HETATM 0 HB3 DLE A 4 2.801 -5.813 -10.265 1.00 15.43 H new HETATM 0 HB2 DLE A 4 1.921 -6.193 -8.798 1.00 15.43 H new HETATM 0 HA DLE A 4 1.346 -3.629 -10.186 1.00 34.11 H new HETATM 0 H DLE A 4 0.696 -4.719 -7.634 1.00 74.10 H new ATOM 53 N TYR A 5 3.281 -2.401 -8.472 1.00 12.34 N ATOM 54 CA TYR A 5 4.529 -1.681 -8.250 1.00 24.21 C ATOM 55 C TYR A 5 4.966 -1.784 -6.792 1.00 22.42 C ATOM 56 O TYR A 5 4.812 -0.851 -6.003 1.00 63.52 O ATOM 57 CB TYR A 5 4.373 -0.212 -8.644 1.00 55.41 C ATOM 58 CG TYR A 5 3.619 -0.009 -9.939 1.00 35.20 C ATOM 59 CD1 TYR A 5 3.836 -0.842 -11.030 1.00 14.31 C ATOM 60 CD2 TYR A 5 2.688 1.014 -10.071 1.00 10.20 C ATOM 61 CE1 TYR A 5 3.150 -0.660 -12.215 1.00 15.20 C ATOM 62 CE2 TYR A 5 1.996 1.203 -11.252 1.00 21.32 C ATOM 63 CZ TYR A 5 2.231 0.363 -12.321 1.00 13.50 C ATOM 64 OH TYR A 5 1.544 0.547 -13.499 1.00 42.03 O ATOM 0 H TYR A 5 2.470 -1.992 -8.007 1.00 12.34 H new ATOM 0 HA TYR A 5 5.297 -2.138 -8.874 1.00 24.21 H new ATOM 0 HB2 TYR A 5 3.854 0.317 -7.844 1.00 55.41 H new ATOM 0 HB3 TYR A 5 5.362 0.238 -8.735 1.00 55.41 H new ATOM 0 HD1 TYR A 5 4.553 -1.645 -10.950 1.00 14.31 H new ATOM 0 HD2 TYR A 5 2.502 1.673 -9.236 1.00 10.20 H new ATOM 0 HE1 TYR A 5 3.332 -1.315 -13.054 1.00 15.20 H new ATOM 0 HE2 TYR A 5 1.276 2.003 -11.338 1.00 21.32 H new ATOM 0 HH TYR A 5 0.935 1.309 -13.407 1.00 42.03 H new ATOM 74 N PRO A 6 5.525 -2.947 -6.424 1.00 4.44 N ATOM 75 CA PRO A 6 5.998 -3.201 -5.059 1.00 53.24 C ATOM 76 C PRO A 6 7.237 -2.382 -4.713 1.00 33.31 C ATOM 77 O PRO A 6 7.667 -2.348 -3.560 1.00 70.21 O ATOM 78 CB PRO A 6 6.330 -4.695 -5.072 1.00 1.03 C ATOM 79 CG PRO A 6 6.626 -5.005 -6.498 1.00 71.54 C ATOM 80 CD PRO A 6 5.740 -4.102 -7.311 1.00 42.11 C ATOM 0 HA PRO A 6 5.256 -2.922 -4.311 1.00 53.24 H new ATOM 0 HB2 PRO A 6 7.185 -4.916 -4.433 1.00 1.03 H new ATOM 0 HB3 PRO A 6 5.494 -5.289 -4.703 1.00 1.03 H new ATOM 0 HG2 PRO A 6 7.677 -4.828 -6.726 1.00 71.54 H new ATOM 0 HG3 PRO A 6 6.424 -6.053 -6.720 1.00 71.54 H new ATOM 0 HD2 PRO A 6 6.216 -3.807 -8.246 1.00 42.11 H new ATOM 0 HD3 PRO A 6 4.800 -4.589 -7.571 1.00 42.11 H new ATOM 88 N TRP A 7 7.805 -1.725 -5.717 1.00 0.41 N ATOM 89 CA TRP A 7 8.995 -0.905 -5.517 1.00 62.43 C ATOM 90 C TRP A 7 8.616 0.528 -5.164 1.00 1.42 C ATOM 91 O TRP A 7 9.484 1.381 -4.973 1.00 55.41 O ATOM 92 CB TRP A 7 9.867 -0.921 -6.774 1.00 55.44 C ATOM 93 CG TRP A 7 9.292 -0.122 -7.905 1.00 51.10 C ATOM 94 CD1 TRP A 7 9.398 1.227 -8.093 1.00 64.40 C ATOM 95 CD2 TRP A 7 8.520 -0.622 -9.002 1.00 61.32 C ATOM 96 NE1 TRP A 7 8.739 1.595 -9.241 1.00 61.41 N ATOM 97 CE2 TRP A 7 8.193 0.479 -9.818 1.00 33.34 C ATOM 98 CE3 TRP A 7 8.076 -1.893 -9.376 1.00 75.23 C ATOM 99 CZ2 TRP A 7 7.441 0.345 -10.982 1.00 31.22 C ATOM 100 CZ3 TRP A 7 7.329 -2.024 -10.532 1.00 22.31 C ATOM 101 CH2 TRP A 7 7.019 -0.911 -11.324 1.00 55.00 C ATOM 0 H TRP A 7 7.462 -1.744 -6.677 1.00 0.41 H new ATOM 0 HA TRP A 7 9.560 -1.326 -4.686 1.00 62.43 H new ATOM 0 HB2 TRP A 7 10.854 -0.531 -6.528 1.00 55.44 H new ATOM 0 HB3 TRP A 7 10.004 -1.952 -7.100 1.00 55.44 H new ATOM 0 HD1 TRP A 7 9.923 1.905 -7.436 1.00 64.40 H new ATOM 0 HE1 TRP A 7 8.668 2.545 -9.605 1.00 61.41 H new ATOM 0 HE3 TRP A 7 8.312 -2.757 -8.773 1.00 75.23 H new ATOM 0 HZ2 TRP A 7 7.199 1.202 -11.593 1.00 31.22 H new ATOM 0 HZ3 TRP A 7 6.978 -3.001 -10.829 1.00 22.31 H new ATOM 0 HH2 TRP A 7 6.435 -1.047 -12.222 1.00 55.00 H new ATOM 112 N CYS A 8 7.316 0.788 -5.078 1.00 32.05 N ATOM 113 CA CYS A 8 6.821 2.119 -4.747 1.00 5.10 C ATOM 114 C CYS A 8 7.489 2.648 -3.481 1.00 15.05 C ATOM 115 O CYS A 8 7.963 1.875 -2.648 1.00 64.14 O ATOM 116 CB CYS A 8 5.303 2.091 -4.563 1.00 71.20 C ATOM 117 SG CYS A 8 4.396 3.193 -5.695 1.00 2.31 S ATOM 0 H CYS A 8 6.585 0.094 -5.233 1.00 32.05 H new ATOM 0 HA CYS A 8 7.067 2.787 -5.573 1.00 5.10 H new ATOM 0 HB2 CYS A 8 4.949 1.070 -4.706 1.00 71.20 H new ATOM 0 HB3 CYS A 8 5.067 2.369 -3.536 1.00 71.20 H new TER 122 CYS A 8