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 0.879 1.884 -1.010 1.00 42.02 N ATOM 2 CA GLY A 1 0.429 0.608 -1.535 1.00 12.04 C ATOM 3 C GLY A 1 0.089 0.675 -3.010 1.00 53.13 C ATOM 4 O GLY A 1 -1.043 0.989 -3.381 1.00 1.43 O ATOM 0 H1 GLY A 1 1.099 1.785 0.002 1.00 42.02 H new ATOM 0 H2 GLY A 1 1.732 2.189 -1.521 1.00 42.02 H new ATOM 0 H3 GLY A 1 0.129 2.594 -1.134 1.00 42.02 H new ATOM 0 HA2 GLY A 1 1.206 -0.140 -1.378 1.00 12.04 H new ATOM 0 HA3 GLY A 1 -0.448 0.278 -0.978 1.00 12.04 H new ATOM 8 N CYS A 2 1.070 0.381 -3.856 1.00 64.21 N ATOM 9 CA CYS A 2 0.871 0.411 -5.300 1.00 2.01 C ATOM 10 C CYS A 2 0.789 -1.003 -5.867 1.00 73.14 C ATOM 11 O CYS A 2 1.809 -1.657 -6.086 1.00 52.52 O ATOM 12 CB CYS A 2 2.009 1.178 -5.977 1.00 14.42 C ATOM 13 SG CYS A 2 2.401 2.773 -5.189 1.00 42.54 S ATOM 0 H CYS A 2 2.012 0.119 -3.566 1.00 64.21 H new ATOM 0 HA CYS A 2 -0.072 0.920 -5.501 1.00 2.01 H new ATOM 0 HB2 CYS A 2 2.903 0.555 -5.977 1.00 14.42 H new ATOM 0 HB3 CYS A 2 1.744 1.355 -7.019 1.00 14.42 H new ATOM 18 N VAL A 3 -0.433 -1.470 -6.104 1.00 14.33 N ATOM 19 CA VAL A 3 -0.650 -2.805 -6.647 1.00 31.22 C ATOM 20 C VAL A 3 0.076 -2.983 -7.975 1.00 43.23 C ATOM 21 O VAL A 3 -0.210 -2.250 -8.921 1.00 63.10 O ATOM 22 CB VAL A 3 -2.150 -3.091 -6.852 1.00 64.20 C ATOM 23 CG1 VAL A 3 -2.832 -3.347 -5.517 1.00 13.40 C ATOM 24 CG2 VAL A 3 -2.815 -1.939 -7.589 1.00 14.22 C ATOM 0 H VAL A 3 -1.288 -0.943 -5.928 1.00 14.33 H new ATOM 0 HA VAL A 3 -0.249 -3.511 -5.920 1.00 31.22 H new ATOM 0 HB VAL A 3 -2.252 -3.989 -7.462 1.00 64.20 H new ATOM 0 HG11 VAL A 3 -3.891 -3.547 -5.682 1.00 13.40 H new ATOM 0 HG12 VAL A 3 -2.371 -4.208 -5.032 1.00 13.40 H new ATOM 0 HG13 VAL A 3 -2.724 -2.470 -4.879 1.00 13.40 H new ATOM 0 HG21 VAL A 3 -3.874 -2.157 -7.725 1.00 14.22 H new ATOM 0 HG22 VAL A 3 -2.705 -1.023 -7.008 1.00 14.22 H new ATOM 0 HG23 VAL A 3 -2.343 -1.809 -8.563 1.00 14.22 H new HETATM 34 N DLE A 4 0.990 -3.941 -8.018 1.00 60.33 N HETATM 35 CA DLE A 4 1.745 -4.202 -9.232 1.00 51.22 C HETATM 36 CB DLE A 4 1.777 -5.702 -9.532 1.00 3.15 C HETATM 37 CG DLE A 4 0.694 -6.220 -10.480 1.00 22.11 C HETATM 38 CD1 DLE A 4 0.563 -7.741 -10.383 1.00 34.21 C HETATM 39 CD2 DLE A 4 0.955 -5.758 -11.915 1.00 11.31 C HETATM 40 C DLE A 4 3.133 -3.569 -9.110 1.00 54.03 C HETATM 41 O DLE A 4 4.124 -4.062 -9.649 1.00 3.24 O HETATM 0 HD23 DLE A 4 0.959 -4.669 -11.951 1.00 11.31 H new HETATM 0 HD22 DLE A 4 1.921 -6.136 -12.249 1.00 11.31 H new HETATM 0 HD21 DLE A 4 0.171 -6.140 -12.569 1.00 11.31 H new HETATM 0 HD13 DLE A 4 1.512 -8.206 -10.650 1.00 34.21 H new HETATM 0 HD12 DLE A 4 0.297 -8.019 -9.363 1.00 34.21 H new HETATM 0 HD11 DLE A 4 -0.214 -8.084 -11.067 1.00 34.21 H new HETATM 0 HG DLE A 4 -0.261 -5.794 -10.173 1.00 22.11 H new HETATM 0 HB3 DLE A 4 2.751 -5.947 -9.956 1.00 3.15 H new HETATM 0 HB2 DLE A 4 1.695 -6.243 -8.589 1.00 3.15 H new HETATM 0 HA DLE A 4 1.258 -3.740 -10.090 1.00 51.22 H new HETATM 0 H DLE A 4 0.573 -4.715 -7.501 1.00 60.33 H new ATOM 53 N TYR A 5 3.181 -2.457 -8.385 1.00 72.20 N ATOM 54 CA TYR A 5 4.430 -1.734 -8.177 1.00 32.22 C ATOM 55 C TYR A 5 4.860 -1.800 -6.715 1.00 10.25 C ATOM 56 O TYR A 5 4.715 -0.842 -5.954 1.00 71.43 O ATOM 57 CB TYR A 5 4.277 -0.275 -8.610 1.00 61.20 C ATOM 58 CG TYR A 5 3.535 -0.106 -9.917 1.00 1.15 C ATOM 59 CD1 TYR A 5 3.758 -0.969 -10.982 1.00 20.31 C ATOM 60 CD2 TYR A 5 2.610 0.917 -10.085 1.00 41.20 C ATOM 61 CE1 TYR A 5 3.083 -0.818 -12.177 1.00 51.25 C ATOM 62 CE2 TYR A 5 1.929 1.075 -11.277 1.00 2.44 C ATOM 63 CZ TYR A 5 2.169 0.206 -12.320 1.00 24.21 C ATOM 64 OH TYR A 5 1.494 0.359 -13.509 1.00 13.22 O ATOM 0 H TYR A 5 2.370 -2.037 -7.932 1.00 72.20 H new ATOM 0 HA TYR A 5 5.201 -2.208 -8.785 1.00 32.22 H new ATOM 0 HB2 TYR A 5 3.750 0.274 -7.829 1.00 61.20 H new ATOM 0 HB3 TYR A 5 5.266 0.173 -8.703 1.00 61.20 H new ATOM 0 HD1 TYR A 5 4.472 -1.772 -10.874 1.00 20.31 H new ATOM 0 HD2 TYR A 5 2.420 1.600 -9.270 1.00 41.20 H new ATOM 0 HE1 TYR A 5 3.269 -1.498 -12.995 1.00 51.25 H new ATOM 0 HE2 TYR A 5 1.213 1.875 -11.391 1.00 2.44 H new ATOM 0 HH TYR A 5 0.887 1.126 -13.444 1.00 13.22 H new ATOM 74 N PRO A 6 5.403 -2.958 -6.310 1.00 44.43 N ATOM 75 CA PRO A 6 5.868 -3.177 -4.937 1.00 74.43 C ATOM 76 C PRO A 6 7.115 -2.364 -4.610 1.00 65.41 C ATOM 77 O PRO A 6 7.541 -2.301 -3.457 1.00 2.31 O ATOM 78 CB PRO A 6 6.181 -4.675 -4.905 1.00 25.25 C ATOM 79 CG PRO A 6 6.478 -5.031 -6.320 1.00 65.13 C ATOM 80 CD PRO A 6 5.607 -4.141 -7.163 1.00 30.04 C ATOM 0 HA PRO A 6 5.127 -2.866 -4.201 1.00 74.43 H new ATOM 0 HB2 PRO A 6 7.031 -4.888 -4.257 1.00 25.25 H new ATOM 0 HB3 PRO A 6 5.336 -5.248 -4.522 1.00 25.25 H new ATOM 0 HG2 PRO A 6 7.532 -4.875 -6.549 1.00 65.13 H new ATOM 0 HG3 PRO A 6 6.263 -6.082 -6.511 1.00 65.13 H new ATOM 0 HD2 PRO A 6 6.091 -3.879 -8.104 1.00 30.04 H new ATOM 0 HD3 PRO A 6 4.662 -4.624 -7.414 1.00 30.04 H new ATOM 88 N TRP A 7 7.696 -1.745 -5.631 1.00 44.30 N ATOM 89 CA TRP A 7 8.896 -0.935 -5.451 1.00 10.12 C ATOM 90 C TRP A 7 8.534 0.514 -5.143 1.00 73.23 C ATOM 91 O TRP A 7 9.411 1.359 -4.963 1.00 21.34 O ATOM 92 CB TRP A 7 9.773 -1.000 -6.703 1.00 13.35 C ATOM 93 CG TRP A 7 9.217 -0.223 -7.858 1.00 31.22 C ATOM 94 CD1 TRP A 7 9.349 1.117 -8.083 1.00 54.25 C ATOM 95 CD2 TRP A 7 8.440 -0.741 -8.944 1.00 2.54 C ATOM 96 NE1 TRP A 7 8.700 1.464 -9.244 1.00 45.43 N ATOM 97 CE2 TRP A 7 8.136 0.343 -9.791 1.00 71.32 C ATOM 98 CE3 TRP A 7 7.974 -2.013 -9.283 1.00 70.25 C ATOM 99 CZ2 TRP A 7 7.386 0.189 -10.954 1.00 42.44 C ATOM 100 CZ3 TRP A 7 7.230 -2.164 -10.438 1.00 53.41 C ATOM 101 CH2 TRP A 7 6.942 -1.068 -11.263 1.00 3.23 C ATOM 0 H TRP A 7 7.356 -1.788 -6.592 1.00 44.30 H new ATOM 0 HA TRP A 7 9.453 -1.338 -4.605 1.00 10.12 H new ATOM 0 HB2 TRP A 7 10.766 -0.620 -6.463 1.00 13.35 H new ATOM 0 HB3 TRP A 7 9.894 -2.042 -7.000 1.00 13.35 H new ATOM 0 HD1 TRP A 7 9.884 1.803 -7.443 1.00 54.25 H new ATOM 0 HE1 TRP A 7 8.647 2.405 -9.635 1.00 45.43 H new ATOM 0 HE3 TRP A 7 8.191 -2.864 -8.654 1.00 70.25 H new ATOM 0 HZ2 TRP A 7 7.162 1.033 -11.590 1.00 42.44 H new ATOM 0 HZ3 TRP A 7 6.864 -3.143 -10.710 1.00 53.41 H new ATOM 0 HH2 TRP A 7 6.359 -1.218 -12.159 1.00 3.23 H new ATOM 112 N CYS A 8 7.236 0.795 -5.085 1.00 43.20 N ATOM 113 CA CYS A 8 6.758 2.142 -4.799 1.00 54.35 C ATOM 114 C CYS A 8 7.412 2.696 -3.537 1.00 42.01 C ATOM 115 O CYS A 8 7.345 2.083 -2.471 1.00 55.35 O ATOM 116 CB CYS A 8 5.236 2.142 -4.640 1.00 50.21 C ATOM 117 SG CYS A 8 4.362 3.188 -5.849 1.00 33.13 S ATOM 0 H CYS A 8 6.497 0.108 -5.232 1.00 43.20 H new ATOM 0 HA CYS A 8 7.030 2.782 -5.638 1.00 54.35 H new ATOM 0 HB2 CYS A 8 4.872 1.119 -4.731 1.00 50.21 H new ATOM 0 HB3 CYS A 8 4.986 2.481 -3.635 1.00 50.21 H new TER 122 CYS A 8