USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 70 hydrogens (7 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 11 HYP HD1 : A 11 HYP OD1 : A 11 HYP CG :(short bond) USER MOD NoAdj-H: A 11 HYP H : A 11 HYP N : A 10 TYR C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.132 0.282 -0.342 1.00 14.24 N ATOM 2 CA GLY A 1 2.191 0.004 -1.294 1.00 31.23 C ATOM 3 C GLY A 1 1.890 -1.204 -2.159 1.00 22.03 C ATOM 4 O GLY A 1 1.878 -2.336 -1.675 1.00 3.02 O ATOM 0 H1 GLY A 1 1.385 1.116 0.225 1.00 14.24 H new ATOM 0 H2 GLY A 1 0.245 0.467 -0.853 1.00 14.24 H new ATOM 0 H3 GLY A 1 1.005 -0.538 0.285 1.00 14.24 H new ATOM 0 HA2 GLY A 1 2.340 0.875 -1.931 1.00 31.23 H new ATOM 0 HA3 GLY A 1 3.125 -0.161 -0.756 1.00 31.23 H new ATOM 8 N VAL A 2 1.645 -0.964 -3.443 1.00 32.00 N ATOM 9 CA VAL A 2 1.342 -2.041 -4.378 1.00 31.23 C ATOM 10 C VAL A 2 2.022 -1.809 -5.722 1.00 73.34 C ATOM 11 O VAL A 2 1.864 -0.753 -6.336 1.00 64.42 O ATOM 12 CB VAL A 2 -0.176 -2.182 -4.600 1.00 2.54 C ATOM 13 CG1 VAL A 2 -0.766 -0.872 -5.100 1.00 62.04 C ATOM 14 CG2 VAL A 2 -0.469 -3.314 -5.572 1.00 33.35 C ATOM 0 H VAL A 2 1.650 -0.033 -3.860 1.00 32.00 H new ATOM 0 HA VAL A 2 1.723 -2.961 -3.935 1.00 31.23 H new ATOM 0 HB VAL A 2 -0.645 -2.423 -3.646 1.00 2.54 H new ATOM 0 HG11 VAL A 2 -1.839 -0.990 -5.251 1.00 62.04 H new ATOM 0 HG12 VAL A 2 -0.588 -0.088 -4.364 1.00 62.04 H new ATOM 0 HG13 VAL A 2 -0.295 -0.597 -6.044 1.00 62.04 H new ATOM 0 HG21 VAL A 2 -1.546 -3.399 -5.717 1.00 33.35 H new ATOM 0 HG22 VAL A 2 0.011 -3.106 -6.528 1.00 33.35 H new ATOM 0 HG23 VAL A 2 -0.082 -4.250 -5.168 1.00 33.35 H new ATOM 24 N CYS A 3 2.778 -2.803 -6.176 1.00 21.20 N ATOM 25 CA CYS A 3 3.483 -2.709 -7.449 1.00 31.14 C ATOM 26 C CYS A 3 2.849 -3.626 -8.491 1.00 21.24 C ATOM 27 O CYS A 3 3.029 -4.844 -8.454 1.00 45.22 O ATOM 28 CB CYS A 3 4.959 -3.070 -7.266 1.00 54.51 C ATOM 29 SG CYS A 3 5.931 -1.802 -6.390 1.00 33.20 S ATOM 0 H CYS A 3 2.918 -3.684 -5.681 1.00 21.20 H new ATOM 0 HA CYS A 3 3.408 -1.681 -7.802 1.00 31.14 H new ATOM 0 HB2 CYS A 3 5.027 -4.009 -6.716 1.00 54.51 H new ATOM 0 HB3 CYS A 3 5.404 -3.241 -8.246 1.00 54.51 H new ATOM 34 N CYS A 4 2.106 -3.033 -9.419 1.00 62.11 N ATOM 35 CA CYS A 4 1.445 -3.795 -10.472 1.00 11.33 C ATOM 36 C CYS A 4 2.351 -3.938 -11.691 1.00 3.30 C ATOM 37 O CYS A 4 2.619 -2.966 -12.396 1.00 1.20 O ATOM 38 CB CYS A 4 0.134 -3.117 -10.874 1.00 12.51 C ATOM 39 SG CYS A 4 -1.179 -3.232 -9.617 1.00 35.43 S ATOM 0 H CYS A 4 1.946 -2.027 -9.463 1.00 62.11 H new ATOM 0 HA CYS A 4 1.228 -4.790 -10.084 1.00 11.33 H new ATOM 0 HB2 CYS A 4 0.331 -2.066 -11.083 1.00 12.51 H new ATOM 0 HB3 CYS A 4 -0.225 -3.565 -11.801 1.00 12.51 H new ATOM 44 N GLY A 5 2.820 -5.158 -11.933 1.00 64.10 N ATOM 45 CA GLY A 5 3.691 -5.407 -13.067 1.00 42.30 C ATOM 46 C GLY A 5 3.579 -6.827 -13.584 1.00 73.11 C ATOM 47 O GLY A 5 3.265 -7.747 -12.829 1.00 74.41 O ATOM 0 H GLY A 5 2.612 -5.979 -11.364 1.00 64.10 H new ATOM 0 HA2 GLY A 5 3.445 -4.711 -13.869 1.00 42.30 H new ATOM 0 HA3 GLY A 5 4.723 -5.209 -12.778 1.00 42.30 H new ATOM 51 N VAL A 6 3.834 -7.007 -14.876 1.00 42.02 N ATOM 52 CA VAL A 6 3.759 -8.325 -15.494 1.00 24.51 C ATOM 53 C VAL A 6 2.350 -8.898 -15.397 1.00 71.44 C ATOM 54 O VAL A 6 2.167 -10.113 -15.319 1.00 35.14 O ATOM 55 CB VAL A 6 4.747 -9.309 -14.839 1.00 45.01 C ATOM 56 CG1 VAL A 6 4.929 -10.543 -15.710 1.00 33.03 C ATOM 57 CG2 VAL A 6 6.083 -8.628 -14.580 1.00 20.40 C ATOM 0 H VAL A 6 4.094 -6.256 -15.515 1.00 42.02 H new ATOM 0 HA VAL A 6 4.025 -8.198 -16.543 1.00 24.51 H new ATOM 0 HB VAL A 6 4.335 -9.627 -13.881 1.00 45.01 H new ATOM 0 HG11 VAL A 6 5.630 -11.226 -15.231 1.00 33.03 H new ATOM 0 HG12 VAL A 6 3.968 -11.041 -15.840 1.00 33.03 H new ATOM 0 HG13 VAL A 6 5.319 -10.247 -16.684 1.00 33.03 H new ATOM 0 HG21 VAL A 6 6.769 -9.337 -14.117 1.00 20.40 H new ATOM 0 HG22 VAL A 6 6.503 -8.280 -15.524 1.00 20.40 H new ATOM 0 HG23 VAL A 6 5.935 -7.778 -13.913 1.00 20.40 H new ATOM 67 N SER A 7 1.356 -8.016 -15.405 1.00 3.53 N ATOM 68 CA SER A 7 -0.038 -8.433 -15.315 1.00 21.04 C ATOM 69 C SER A 7 -0.350 -8.990 -13.929 1.00 22.11 C ATOM 70 O SER A 7 -1.246 -9.819 -13.768 1.00 3.04 O ATOM 71 CB SER A 7 -0.347 -9.485 -16.381 1.00 72.32 C ATOM 72 OG SER A 7 0.119 -9.073 -17.654 1.00 61.34 O ATOM 0 H SER A 7 1.490 -7.007 -15.473 1.00 3.53 H new ATOM 0 HA SER A 7 -0.665 -7.558 -15.486 1.00 21.04 H new ATOM 0 HB2 SER A 7 0.120 -10.432 -16.108 1.00 72.32 H new ATOM 0 HB3 SER A 7 -1.422 -9.660 -16.423 1.00 72.32 H new ATOM 0 HG SER A 7 -0.089 -9.763 -18.318 1.00 61.34 H new ATOM 78 N PHE A 8 0.397 -8.528 -12.931 1.00 35.51 N ATOM 79 CA PHE A 8 0.202 -8.980 -11.558 1.00 73.42 C ATOM 80 C PHE A 8 0.810 -7.991 -10.568 1.00 54.14 C ATOM 81 O PHE A 8 1.915 -7.490 -10.774 1.00 4.32 O ATOM 82 CB PHE A 8 0.824 -10.364 -11.361 1.00 65.01 C ATOM 83 CG PHE A 8 2.255 -10.318 -10.906 1.00 21.12 C ATOM 84 CD1 PHE A 8 2.564 -10.136 -9.568 1.00 24.35 C ATOM 85 CD2 PHE A 8 3.290 -10.457 -11.816 1.00 64.30 C ATOM 86 CE1 PHE A 8 3.880 -10.093 -9.146 1.00 40.12 C ATOM 87 CE2 PHE A 8 4.608 -10.415 -11.400 1.00 60.15 C ATOM 88 CZ PHE A 8 4.903 -10.234 -10.064 1.00 0.34 C ATOM 0 H PHE A 8 1.142 -7.841 -13.047 1.00 35.51 H new ATOM 0 HA PHE A 8 -0.870 -9.041 -11.371 1.00 73.42 H new ATOM 0 HB2 PHE A 8 0.236 -10.917 -10.629 1.00 65.01 H new ATOM 0 HB3 PHE A 8 0.767 -10.916 -12.299 1.00 65.01 H new ATOM 0 HD1 PHE A 8 1.768 -10.026 -8.846 1.00 24.35 H new ATOM 0 HD2 PHE A 8 3.065 -10.600 -12.863 1.00 64.30 H new ATOM 0 HE1 PHE A 8 4.108 -9.949 -8.100 1.00 40.12 H new ATOM 0 HE2 PHE A 8 5.406 -10.524 -12.120 1.00 60.15 H new ATOM 0 HZ PHE A 8 5.932 -10.203 -9.737 1.00 0.34 H new ATOM 98 N CYS A 9 0.079 -7.714 -9.494 1.00 14.41 N ATOM 99 CA CYS A 9 0.543 -6.784 -8.472 1.00 1.24 C ATOM 100 C CYS A 9 1.067 -7.535 -7.251 1.00 2.20 C ATOM 101 O CYS A 9 0.596 -8.627 -6.931 1.00 44.34 O ATOM 102 CB CYS A 9 -0.589 -5.842 -8.057 1.00 41.32 C ATOM 103 SG CYS A 9 -1.579 -5.211 -9.450 1.00 71.22 S ATOM 0 H CYS A 9 -0.838 -8.121 -9.309 1.00 14.41 H new ATOM 0 HA CYS A 9 1.359 -6.197 -8.894 1.00 1.24 H new ATOM 0 HB2 CYS A 9 -1.248 -6.366 -7.365 1.00 41.32 H new ATOM 0 HB3 CYS A 9 -0.164 -4.997 -7.515 1.00 41.32 H new ATOM 108 N TYR A 10 2.044 -6.942 -6.573 1.00 73.02 N ATOM 109 CA TYR A 10 2.634 -7.555 -5.389 1.00 73.11 C ATOM 110 C TYR A 10 2.853 -6.519 -4.291 1.00 45.12 C ATOM 111 O TYR A 10 3.051 -5.332 -4.552 1.00 73.05 O ATOM 112 CB TYR A 10 3.961 -8.227 -5.745 1.00 30.13 C ATOM 113 CG TYR A 10 4.905 -7.333 -6.516 1.00 2.43 C ATOM 114 CD1 TYR A 10 4.751 -7.142 -7.884 1.00 22.15 C ATOM 115 CD2 TYR A 10 5.952 -6.679 -5.877 1.00 55.21 C ATOM 116 CE1 TYR A 10 5.612 -6.326 -8.592 1.00 73.44 C ATOM 117 CE2 TYR A 10 6.816 -5.860 -6.578 1.00 31.14 C ATOM 118 CZ TYR A 10 6.642 -5.687 -7.935 1.00 21.20 C ATOM 119 OH TYR A 10 7.502 -4.874 -8.637 1.00 11.43 O ATOM 0 H TYR A 10 2.444 -6.038 -6.823 1.00 73.02 H new ATOM 0 HA TYR A 10 1.941 -8.310 -5.017 1.00 73.11 H new ATOM 0 HB2 TYR A 10 4.451 -8.553 -4.828 1.00 30.13 H new ATOM 0 HB3 TYR A 10 3.759 -9.122 -6.334 1.00 30.13 H new ATOM 0 HD1 TYR A 10 3.945 -7.640 -8.402 1.00 22.15 H new ATOM 0 HD2 TYR A 10 6.092 -6.813 -4.815 1.00 55.21 H new ATOM 0 HE1 TYR A 10 5.479 -6.189 -9.655 1.00 73.44 H new ATOM 0 HE2 TYR A 10 7.623 -5.358 -6.066 1.00 31.14 H new ATOM 0 HH TYR A 10 8.170 -4.499 -8.026 1.00 11.43 H new HETATM 129 N HYP A 11 2.820 -6.977 -3.031 1.00 74.31 N HETATM 130 CA HYP A 11 3.014 -6.108 -1.867 1.00 0.00 C HETATM 131 C HYP A 11 4.450 -5.608 -1.750 1.00 52.13 C HETATM 132 O HYP A 11 5.247 -6.151 -0.985 1.00 62.43 O HETATM 133 CB HYP A 11 2.666 -7.016 -0.684 1.00 41.45 C HETATM 134 CG HYP A 11 2.922 -8.397 -1.179 1.00 75.35 C HETATM 135 CD HYP A 11 2.589 -8.380 -2.646 1.00 3.21 C HETATM 136 OD1 HYP A 11 2.284 -9.097 -0.659 1.00 52.25 O HETATM 0 HD23 HYP A 11 1.558 -8.682 -2.828 1.00 3.21 H new HETATM 0 HD22 HYP A 11 3.225 -9.062 -3.211 1.00 3.21 H new HETATM 0 HG HYP A 11 3.955 -8.702 -1.010 1.00 75.35 H new HETATM 0 HB3 HYP A 11 3.282 -6.787 0.186 1.00 41.45 H new HETATM 0 HB2 HYP A 11 1.627 -6.890 -0.381 1.00 41.45 H new HETATM 0 HA HYP A 11 2.403 -5.207 -1.925 1.00 0.00 H new ATOM 144 N CYS A 12 4.773 -4.569 -2.513 1.00 65.10 N ATOM 145 CA CYS A 12 6.113 -3.995 -2.496 1.00 4.04 C ATOM 146 C CYS A 12 6.218 -2.891 -1.448 1.00 4.42 C ATOM 147 O CYS A 12 6.657 -3.129 -0.323 1.00 22.25 O ATOM 148 CB CYS A 12 6.471 -3.439 -3.876 1.00 31.44 C ATOM 149 SG CYS A 12 5.410 -2.063 -4.421 1.00 15.13 S ATOM 0 H CYS A 12 4.125 -4.107 -3.151 1.00 65.10 H new ATOM 0 HA CYS A 12 6.817 -4.786 -2.237 1.00 4.04 H new ATOM 0 HB2 CYS A 12 7.507 -3.101 -3.862 1.00 31.44 H new ATOM 0 HB3 CYS A 12 6.408 -4.244 -4.608 1.00 31.44 H new TER 154 CYS A 12