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 1.230 1.070 -0.875 1.00 71.24 N ATOM 2 CA GLY A 1 2.094 -0.051 -1.197 1.00 52.14 C ATOM 3 C GLY A 1 3.562 0.274 -1.004 1.00 14.23 C ATOM 4 O GLY A 1 3.998 0.573 0.108 1.00 14.05 O ATOM 0 H1 GLY A 1 0.237 0.797 -1.023 1.00 71.24 H new ATOM 0 H2 GLY A 1 1.370 1.342 0.119 1.00 71.24 H new ATOM 0 H3 GLY A 1 1.463 1.876 -1.490 1.00 71.24 H new ATOM 0 HA2 GLY A 1 1.828 -0.902 -0.570 1.00 52.14 H new ATOM 0 HA3 GLY A 1 1.924 -0.351 -2.231 1.00 52.14 H new ATOM 8 N CYS A 2 4.327 0.215 -2.088 1.00 62.41 N ATOM 9 CA CYS A 2 5.755 0.503 -2.033 1.00 63.23 C ATOM 10 C CYS A 2 6.102 1.703 -2.910 1.00 61.42 C ATOM 11 O CYS A 2 6.563 1.546 -4.041 1.00 3.41 O ATOM 12 CB CYS A 2 6.561 -0.719 -2.480 1.00 12.13 C ATOM 13 SG CYS A 2 6.994 -1.859 -1.126 1.00 43.24 S ATOM 0 H CYS A 2 3.982 -0.030 -3.016 1.00 62.41 H new ATOM 0 HA CYS A 2 6.012 0.742 -1.001 1.00 63.23 H new ATOM 0 HB2 CYS A 2 5.989 -1.264 -3.231 1.00 12.13 H new ATOM 0 HB3 CYS A 2 7.478 -0.380 -2.962 1.00 12.13 H new ATOM 18 N VAL A 3 5.877 2.901 -2.380 1.00 61.31 N ATOM 19 CA VAL A 3 6.167 4.127 -3.113 1.00 13.51 C ATOM 20 C VAL A 3 7.625 4.171 -3.557 1.00 14.44 C ATOM 21 O VAL A 3 8.514 4.147 -2.707 1.00 52.30 O ATOM 22 CB VAL A 3 5.863 5.375 -2.262 1.00 33.43 C ATOM 23 CG1 VAL A 3 4.361 5.570 -2.117 1.00 61.15 C ATOM 24 CG2 VAL A 3 6.528 5.263 -0.898 1.00 54.50 C ATOM 0 H VAL A 3 5.495 3.048 -1.446 1.00 61.31 H new ATOM 0 HA VAL A 3 5.523 4.130 -3.992 1.00 13.51 H new ATOM 0 HB VAL A 3 6.271 6.249 -2.770 1.00 33.43 H new ATOM 0 HG11 VAL A 3 4.166 6.456 -1.513 1.00 61.15 H new ATOM 0 HG12 VAL A 3 3.914 5.697 -3.103 1.00 61.15 H new ATOM 0 HG13 VAL A 3 3.926 4.697 -1.631 1.00 61.15 H new ATOM 0 HG21 VAL A 3 6.303 6.153 -0.310 1.00 54.50 H new ATOM 0 HG22 VAL A 3 6.151 4.381 -0.381 1.00 54.50 H new ATOM 0 HG23 VAL A 3 7.607 5.175 -1.025 1.00 54.50 H new HETATM 34 N DLE A 4 7.836 4.235 -4.863 1.00 22.40 N HETATM 35 CA DLE A 4 9.185 4.282 -5.401 1.00 61.31 C HETATM 36 CB DLE A 4 9.298 5.370 -6.470 1.00 53.24 C HETATM 37 CG DLE A 4 9.158 6.812 -5.977 1.00 72.23 C HETATM 38 CD1 DLE A 4 7.939 7.490 -6.605 1.00 53.24 C HETATM 39 CD2 DLE A 4 10.444 7.603 -6.223 1.00 61.24 C HETATM 40 C DLE A 4 9.581 2.889 -5.897 1.00 15.31 C HETATM 41 O DLE A 4 10.261 2.726 -6.910 1.00 3.12 O HETATM 0 HD23 DLE A 4 11.269 7.130 -5.690 1.00 61.24 H new HETATM 0 HD22 DLE A 4 10.663 7.619 -7.291 1.00 61.24 H new HETATM 0 HD21 DLE A 4 10.317 8.624 -5.864 1.00 61.24 H new HETATM 0 HD13 DLE A 4 8.047 7.501 -7.690 1.00 53.24 H new HETATM 0 HD12 DLE A 4 7.038 6.940 -6.336 1.00 53.24 H new HETATM 0 HD11 DLE A 4 7.863 8.513 -6.238 1.00 53.24 H new HETATM 0 HG DLE A 4 8.995 6.790 -4.899 1.00 72.23 H new HETATM 0 HB3 DLE A 4 10.265 5.268 -6.963 1.00 53.24 H new HETATM 0 HB2 DLE A 4 8.534 5.190 -7.226 1.00 53.24 H new HETATM 0 HA DLE A 4 9.896 4.558 -4.622 1.00 61.31 H new HETATM 0 H DLE A 4 7.125 4.879 -5.211 1.00 22.40 H new ATOM 53 N TYR A 5 9.135 1.882 -5.155 1.00 22.32 N ATOM 54 CA TYR A 5 9.429 0.494 -5.494 1.00 42.40 C ATOM 55 C TYR A 5 8.163 -0.242 -5.920 1.00 61.41 C ATOM 56 O TYR A 5 7.565 -0.997 -5.153 1.00 20.11 O ATOM 57 CB TYR A 5 10.071 -0.219 -4.303 1.00 3.32 C ATOM 58 CG TYR A 5 10.910 0.690 -3.433 1.00 13.41 C ATOM 59 CD1 TYR A 5 12.237 0.954 -3.747 1.00 44.10 C ATOM 60 CD2 TYR A 5 10.375 1.285 -2.297 1.00 20.23 C ATOM 61 CE1 TYR A 5 13.008 1.783 -2.955 1.00 14.51 C ATOM 62 CE2 TYR A 5 11.137 2.117 -1.500 1.00 23.43 C ATOM 63 CZ TYR A 5 12.453 2.363 -1.833 1.00 30.33 C ATOM 64 OH TYR A 5 13.216 3.190 -1.041 1.00 20.44 O ATOM 0 H TYR A 5 8.569 2.000 -4.315 1.00 22.32 H new ATOM 0 HA TYR A 5 10.128 0.491 -6.330 1.00 42.40 H new ATOM 0 HB2 TYR A 5 9.287 -0.669 -3.694 1.00 3.32 H new ATOM 0 HB3 TYR A 5 10.695 -1.033 -4.671 1.00 3.32 H new ATOM 0 HD1 TYR A 5 12.674 0.503 -4.626 1.00 44.10 H new ATOM 0 HD2 TYR A 5 9.346 1.094 -2.033 1.00 20.23 H new ATOM 0 HE1 TYR A 5 14.039 1.976 -3.213 1.00 14.51 H new ATOM 0 HE2 TYR A 5 10.705 2.572 -0.621 1.00 23.43 H new ATOM 0 HH TYR A 5 12.675 3.517 -0.292 1.00 20.44 H new ATOM 74 N PRO A 6 7.744 -0.019 -7.175 1.00 30.54 N ATOM 75 CA PRO A 6 6.546 -0.653 -7.733 1.00 71.12 C ATOM 76 C PRO A 6 6.733 -2.150 -7.957 1.00 54.22 C ATOM 77 O PRO A 6 5.789 -2.856 -8.312 1.00 33.24 O ATOM 78 CB PRO A 6 6.354 0.068 -9.070 1.00 20.31 C ATOM 79 CG PRO A 6 7.715 0.548 -9.440 1.00 52.01 C ATOM 80 CD PRO A 6 8.408 0.868 -8.144 1.00 73.24 C ATOM 0 HA PRO A 6 5.691 -0.571 -7.062 1.00 71.12 H new ATOM 0 HB2 PRO A 6 5.952 -0.604 -9.828 1.00 20.31 H new ATOM 0 HB3 PRO A 6 5.654 0.898 -8.975 1.00 20.31 H new ATOM 0 HG2 PRO A 6 8.260 -0.215 -9.996 1.00 52.01 H new ATOM 0 HG3 PRO A 6 7.658 1.429 -10.080 1.00 52.01 H new ATOM 0 HD2 PRO A 6 9.479 0.671 -8.201 1.00 73.24 H new ATOM 0 HD3 PRO A 6 8.291 1.918 -7.874 1.00 73.24 H new ATOM 88 N TRP A 7 7.954 -2.627 -7.748 1.00 3.52 N ATOM 89 CA TRP A 7 8.264 -4.041 -7.927 1.00 12.43 C ATOM 90 C TRP A 7 8.178 -4.789 -6.601 1.00 3.51 C ATOM 91 O TRP A 7 8.895 -5.765 -6.380 1.00 71.34 O ATOM 92 CB TRP A 7 9.659 -4.206 -8.531 1.00 3.14 C ATOM 93 CG TRP A 7 10.736 -3.538 -7.730 1.00 30.43 C ATOM 94 CD1 TRP A 7 11.336 -4.020 -6.601 1.00 61.04 C ATOM 95 CD2 TRP A 7 11.338 -2.267 -7.995 1.00 43.04 C ATOM 96 NE1 TRP A 7 12.275 -3.124 -6.150 1.00 23.53 N ATOM 97 CE2 TRP A 7 12.297 -2.041 -6.988 1.00 34.31 C ATOM 98 CE3 TRP A 7 11.163 -1.298 -8.987 1.00 61.32 C ATOM 99 CZ2 TRP A 7 13.074 -0.887 -6.945 1.00 54.23 C ATOM 100 CZ3 TRP A 7 11.935 -0.153 -8.943 1.00 51.13 C ATOM 101 CH2 TRP A 7 12.881 0.045 -7.929 1.00 30.12 C ATOM 0 H TRP A 7 8.746 -2.056 -7.454 1.00 3.52 H new ATOM 0 HA TRP A 7 7.528 -4.465 -8.610 1.00 12.43 H new ATOM 0 HB2 TRP A 7 9.886 -5.269 -8.617 1.00 3.14 H new ATOM 0 HB3 TRP A 7 9.660 -3.797 -9.541 1.00 3.14 H new ATOM 0 HD1 TRP A 7 11.106 -4.965 -6.132 1.00 61.04 H new ATOM 0 HE1 TRP A 7 12.861 -3.246 -5.324 1.00 23.53 H new ATOM 0 HE3 TRP A 7 10.437 -1.442 -9.774 1.00 61.32 H new ATOM 0 HZ2 TRP A 7 13.803 -0.732 -6.163 1.00 54.23 H new ATOM 0 HZ3 TRP A 7 11.807 0.603 -9.704 1.00 51.13 H new ATOM 0 HH2 TRP A 7 13.470 0.951 -7.923 1.00 30.12 H new ATOM 112 N CYS A 8 7.298 -4.325 -5.720 1.00 53.45 N ATOM 113 CA CYS A 8 7.118 -4.950 -4.416 1.00 4.54 C ATOM 114 C CYS A 8 6.081 -6.067 -4.485 1.00 43.24 C ATOM 115 O CYS A 8 6.260 -7.048 -5.208 1.00 15.34 O ATOM 116 CB CYS A 8 6.691 -3.906 -3.381 1.00 62.05 C ATOM 117 SG CYS A 8 8.080 -3.089 -2.532 1.00 22.11 S ATOM 0 H CYS A 8 6.698 -3.517 -5.886 1.00 53.45 H new ATOM 0 HA CYS A 8 8.072 -5.383 -4.114 1.00 4.54 H new ATOM 0 HB2 CYS A 8 6.084 -3.147 -3.875 1.00 62.05 H new ATOM 0 HB3 CYS A 8 6.056 -4.387 -2.637 1.00 62.05 H new TER 122 CYS A 8