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 1.394 0.107 -0.219 1.00 14.04 N ATOM 2 CA GLY A 1 2.359 -0.035 -1.293 1.00 72.10 C ATOM 3 C GLY A 1 2.075 -1.236 -2.173 1.00 35.44 C ATOM 4 O GLY A 1 2.229 -2.380 -1.743 1.00 51.24 O ATOM 0 H1 GLY A 1 1.632 0.942 0.353 1.00 14.04 H new ATOM 0 H2 GLY A 1 0.442 0.223 -0.621 1.00 14.04 H new ATOM 0 H3 GLY A 1 1.415 -0.742 0.381 1.00 14.04 H new ATOM 0 HA2 GLY A 1 2.354 0.868 -1.903 1.00 72.10 H new ATOM 0 HA3 GLY A 1 3.359 -0.128 -0.869 1.00 72.10 H new ATOM 8 N VAL A 2 1.656 -0.978 -3.408 1.00 0.14 N ATOM 9 CA VAL A 2 1.349 -2.047 -4.350 1.00 73.11 C ATOM 10 C VAL A 2 2.032 -1.810 -5.692 1.00 53.22 C ATOM 11 O VAL A 2 1.881 -0.749 -6.299 1.00 3.21 O ATOM 12 CB VAL A 2 -0.169 -2.178 -4.575 1.00 54.31 C ATOM 13 CG1 VAL A 2 -0.753 -0.859 -5.060 1.00 62.44 C ATOM 14 CG2 VAL A 2 -0.467 -3.297 -5.561 1.00 71.12 C ATOM 0 H VAL A 2 1.521 -0.037 -3.779 1.00 0.14 H new ATOM 0 HA VAL A 2 1.725 -2.972 -3.913 1.00 73.11 H new ATOM 0 HB VAL A 2 -0.639 -2.428 -3.624 1.00 54.31 H new ATOM 0 HG11 VAL A 2 -1.826 -0.971 -5.214 1.00 62.44 H new ATOM 0 HG12 VAL A 2 -0.572 -0.085 -4.314 1.00 62.44 H new ATOM 0 HG13 VAL A 2 -0.280 -0.575 -6.000 1.00 62.44 H new ATOM 0 HG21 VAL A 2 -1.544 -3.375 -5.708 1.00 71.12 H new ATOM 0 HG22 VAL A 2 0.014 -3.080 -6.514 1.00 71.12 H new ATOM 0 HG23 VAL A 2 -0.085 -4.239 -5.168 1.00 71.12 H new ATOM 24 N CYS A 3 2.783 -2.805 -6.151 1.00 41.25 N ATOM 25 CA CYS A 3 3.490 -2.706 -7.422 1.00 44.15 C ATOM 26 C CYS A 3 2.859 -3.619 -8.469 1.00 75.21 C ATOM 27 O CYS A 3 3.039 -4.837 -8.437 1.00 12.12 O ATOM 28 CB CYS A 3 4.966 -3.067 -7.238 1.00 73.15 C ATOM 29 SG CYS A 3 5.936 -1.803 -6.356 1.00 21.13 S ATOM 0 H CYS A 3 2.918 -3.690 -5.661 1.00 41.25 H new ATOM 0 HA CYS A 3 3.415 -1.676 -7.771 1.00 44.15 H new ATOM 0 HB2 CYS A 3 5.034 -4.008 -6.692 1.00 73.15 H new ATOM 0 HB3 CYS A 3 5.413 -3.234 -8.218 1.00 73.15 H new ATOM 34 N CYS A 4 2.117 -3.023 -9.397 1.00 4.43 N ATOM 35 CA CYS A 4 1.458 -3.780 -10.453 1.00 61.34 C ATOM 36 C CYS A 4 2.367 -3.919 -11.671 1.00 52.14 C ATOM 37 O CYS A 4 2.636 -2.944 -12.372 1.00 70.54 O ATOM 38 CB CYS A 4 0.148 -3.100 -10.856 1.00 32.53 C ATOM 39 SG CYS A 4 -1.168 -3.221 -9.602 1.00 31.24 S ATOM 0 H CYS A 4 1.957 -2.016 -9.438 1.00 4.43 H new ATOM 0 HA CYS A 4 1.239 -4.776 -10.069 1.00 61.34 H new ATOM 0 HB2 CYS A 4 0.345 -2.048 -11.060 1.00 32.53 H new ATOM 0 HB3 CYS A 4 -0.208 -3.544 -11.786 1.00 32.53 H new ATOM 44 N GLY A 5 2.837 -5.138 -11.917 1.00 35.52 N ATOM 45 CA GLY A 5 3.710 -5.383 -13.050 1.00 55.10 C ATOM 46 C GLY A 5 3.598 -6.802 -13.572 1.00 50.54 C ATOM 47 O GLY A 5 3.282 -7.725 -12.821 1.00 45.53 O ATOM 0 H GLY A 5 2.629 -5.961 -11.351 1.00 35.52 H new ATOM 0 HA2 GLY A 5 3.466 -4.684 -13.850 1.00 55.10 H new ATOM 0 HA3 GLY A 5 4.742 -5.187 -12.759 1.00 55.10 H new ATOM 51 N VAL A 6 3.856 -6.977 -14.865 1.00 11.24 N ATOM 52 CA VAL A 6 3.782 -8.293 -15.487 1.00 63.12 C ATOM 53 C VAL A 6 2.373 -8.866 -15.396 1.00 33.35 C ATOM 54 O VAL A 6 2.189 -10.081 -15.321 1.00 62.33 O ATOM 55 CB VAL A 6 4.769 -9.279 -14.834 1.00 1.11 C ATOM 56 CG1 VAL A 6 4.952 -10.510 -15.708 1.00 72.04 C ATOM 57 CG2 VAL A 6 6.104 -8.599 -14.570 1.00 23.30 C ATOM 0 H VAL A 6 4.118 -6.224 -15.501 1.00 11.24 H new ATOM 0 HA VAL A 6 4.050 -8.163 -16.535 1.00 63.12 H new ATOM 0 HB VAL A 6 4.355 -9.601 -13.878 1.00 1.11 H new ATOM 0 HG11 VAL A 6 5.653 -11.195 -15.230 1.00 72.04 H new ATOM 0 HG12 VAL A 6 3.992 -11.008 -15.841 1.00 72.04 H new ATOM 0 HG13 VAL A 6 5.343 -10.211 -16.680 1.00 72.04 H new ATOM 0 HG21 VAL A 6 6.789 -9.310 -14.108 1.00 23.30 H new ATOM 0 HG22 VAL A 6 6.526 -8.247 -15.512 1.00 23.30 H new ATOM 0 HG23 VAL A 6 5.955 -7.752 -13.900 1.00 23.30 H new ATOM 67 N SER A 7 1.379 -7.983 -15.402 1.00 21.43 N ATOM 68 CA SER A 7 -0.015 -8.401 -15.316 1.00 33.20 C ATOM 69 C SER A 7 -0.330 -8.963 -13.933 1.00 21.31 C ATOM 70 O SER A 7 -1.226 -9.793 -13.776 1.00 52.24 O ATOM 71 CB SER A 7 -0.322 -9.450 -16.387 1.00 15.40 C ATOM 72 OG SER A 7 0.146 -9.033 -17.658 1.00 3.13 O ATOM 0 H SER A 7 1.514 -6.974 -15.466 1.00 21.43 H new ATOM 0 HA SER A 7 -0.642 -7.525 -15.484 1.00 33.20 H new ATOM 0 HB2 SER A 7 0.145 -10.397 -16.117 1.00 15.40 H new ATOM 0 HB3 SER A 7 -1.397 -9.625 -16.431 1.00 15.40 H new ATOM 0 HG SER A 7 -0.061 -9.721 -18.325 1.00 3.13 H new ATOM 78 N PHE A 8 0.414 -8.505 -12.932 1.00 24.42 N ATOM 79 CA PHE A 8 0.217 -8.962 -11.561 1.00 72.31 C ATOM 80 C PHE A 8 0.823 -7.976 -10.567 1.00 31.45 C ATOM 81 O PHE A 8 1.929 -7.475 -10.768 1.00 3.22 O ATOM 82 CB PHE A 8 0.839 -10.347 -11.368 1.00 2.42 C ATOM 83 CG PHE A 8 2.269 -10.302 -10.910 1.00 30.52 C ATOM 84 CD1 PHE A 8 2.576 -10.126 -9.570 1.00 51.42 C ATOM 85 CD2 PHE A 8 3.306 -10.438 -11.819 1.00 31.34 C ATOM 86 CE1 PHE A 8 3.891 -10.084 -9.146 1.00 53.24 C ATOM 87 CE2 PHE A 8 4.623 -10.398 -11.400 1.00 52.25 C ATOM 88 CZ PHE A 8 4.915 -10.221 -10.062 1.00 64.34 C ATOM 0 H PHE A 8 1.159 -7.818 -13.044 1.00 24.42 H new ATOM 0 HA PHE A 8 -0.855 -9.024 -11.376 1.00 72.31 H new ATOM 0 HB2 PHE A 8 0.249 -10.903 -10.639 1.00 2.42 H new ATOM 0 HB3 PHE A 8 0.784 -10.896 -12.308 1.00 2.42 H new ATOM 0 HD1 PHE A 8 1.779 -10.020 -8.849 1.00 51.42 H new ATOM 0 HD2 PHE A 8 3.083 -10.577 -12.867 1.00 31.34 H new ATOM 0 HE1 PHE A 8 4.117 -9.944 -8.099 1.00 53.24 H new ATOM 0 HE2 PHE A 8 5.422 -10.505 -12.118 1.00 52.25 H new ATOM 0 HZ PHE A 8 5.943 -10.190 -9.732 1.00 64.34 H new ATOM 98 N CYS A 9 0.090 -7.703 -9.493 1.00 13.24 N ATOM 99 CA CYS A 9 0.552 -6.777 -8.466 1.00 42.30 C ATOM 100 C CYS A 9 1.074 -7.532 -7.247 1.00 73.20 C ATOM 101 O CYS A 9 0.601 -8.625 -6.932 1.00 5.32 O ATOM 102 CB CYS A 9 -0.581 -5.836 -8.051 1.00 4.15 C ATOM 103 SG CYS A 9 -1.568 -5.200 -9.443 1.00 60.53 S ATOM 0 H CYS A 9 -0.827 -8.110 -9.311 1.00 13.24 H new ATOM 0 HA CYS A 9 1.369 -6.189 -8.884 1.00 42.30 H new ATOM 0 HB2 CYS A 9 -1.242 -6.362 -7.362 1.00 4.15 H new ATOM 0 HB3 CYS A 9 -0.157 -4.993 -7.505 1.00 4.15 H new ATOM 108 N TYR A 10 2.050 -6.942 -6.566 1.00 34.42 N ATOM 109 CA TYR A 10 2.637 -7.560 -5.383 1.00 2.12 C ATOM 110 C TYR A 10 2.855 -6.528 -4.281 1.00 14.25 C ATOM 111 O TYR A 10 3.052 -5.340 -4.537 1.00 1.11 O ATOM 112 CB TYR A 10 3.965 -8.230 -5.738 1.00 63.51 C ATOM 113 CG TYR A 10 4.911 -7.333 -6.504 1.00 31.01 C ATOM 114 CD1 TYR A 10 4.760 -7.138 -7.871 1.00 53.53 C ATOM 115 CD2 TYR A 10 5.956 -6.682 -5.861 1.00 11.53 C ATOM 116 CE1 TYR A 10 5.622 -6.319 -8.575 1.00 74.04 C ATOM 117 CE2 TYR A 10 6.822 -5.860 -6.556 1.00 73.14 C ATOM 118 CZ TYR A 10 6.651 -5.682 -7.914 1.00 34.25 C ATOM 119 OH TYR A 10 7.512 -4.866 -8.610 1.00 52.14 O ATOM 0 H TYR A 10 2.451 -6.037 -6.813 1.00 34.42 H new ATOM 0 HA TYR A 10 1.942 -8.316 -5.017 1.00 2.12 H new ATOM 0 HB2 TYR A 10 4.453 -8.559 -4.820 1.00 63.51 H new ATOM 0 HB3 TYR A 10 3.765 -9.123 -6.330 1.00 63.51 H new ATOM 0 HD1 TYR A 10 3.955 -7.635 -8.392 1.00 53.53 H new ATOM 0 HD2 TYR A 10 6.094 -6.821 -4.799 1.00 11.53 H new ATOM 0 HE1 TYR A 10 5.490 -6.178 -9.638 1.00 74.04 H new ATOM 0 HE2 TYR A 10 7.628 -5.360 -6.040 1.00 73.14 H new ATOM 0 HH TYR A 10 8.179 -4.494 -7.996 1.00 52.14 H new HETATM 129 N HYP A 11 2.818 -6.991 -3.022 1.00 42.02 N HETATM 130 CA HYP A 11 3.010 -6.126 -1.854 1.00 42.04 C HETATM 131 C HYP A 11 4.446 -5.626 -1.733 1.00 33.10 C HETATM 132 O HYP A 11 5.241 -6.172 -0.968 1.00 65.22 O HETATM 133 CB HYP A 11 2.660 -7.038 -0.676 1.00 60.10 C HETATM 134 CG HYP A 11 2.917 -8.418 -1.176 1.00 14.13 C HETATM 135 CD HYP A 11 2.587 -8.395 -2.643 1.00 4.13 C HETATM 136 OD1 HYP A 11 2.278 -9.119 -0.660 1.00 31.44 O HETATM 0 HD23 HYP A 11 1.556 -8.697 -2.828 1.00 4.13 H new HETATM 0 HD22 HYP A 11 3.224 -9.074 -3.209 1.00 4.13 H new HETATM 0 HG HYP A 11 3.949 -8.725 -1.006 1.00 14.13 H new HETATM 0 HB3 HYP A 11 3.274 -6.812 0.196 1.00 60.10 H new HETATM 0 HB2 HYP A 11 1.620 -6.913 -0.374 1.00 60.10 H new HETATM 0 HA HYP A 11 2.399 -5.225 -1.909 1.00 42.04 H new ATOM 144 N CYS A 12 4.771 -4.585 -2.491 1.00 52.43 N ATOM 145 CA CYS A 12 6.111 -4.010 -2.469 1.00 74.41 C ATOM 146 C CYS A 12 6.213 -2.910 -1.417 1.00 43.31 C ATOM 147 O CYS A 12 6.115 -3.173 -0.218 1.00 43.34 O ATOM 148 CB CYS A 12 6.471 -3.450 -3.846 1.00 51.23 C ATOM 149 SG CYS A 12 5.411 -2.071 -4.388 1.00 40.13 S ATOM 0 H CYS A 12 4.124 -4.121 -3.129 1.00 52.43 H new ATOM 0 HA CYS A 12 6.815 -4.801 -2.211 1.00 74.41 H new ATOM 0 HB2 CYS A 12 7.507 -3.113 -3.830 1.00 51.23 H new ATOM 0 HB3 CYS A 12 6.408 -4.253 -4.581 1.00 51.23 H new TER 154 CYS A 12