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 1.687 -0.159 0.042 1.00 45.44 N ATOM 2 CA GLY A 1 2.221 -0.010 -1.300 1.00 35.10 C ATOM 3 C GLY A 1 1.942 -1.219 -2.171 1.00 44.34 C ATOM 4 O GLY A 1 2.037 -2.358 -1.714 1.00 43.13 O ATOM 0 H1 GLY A 1 1.903 0.693 0.598 1.00 45.44 H new ATOM 0 H2 GLY A 1 0.656 -0.288 -0.007 1.00 45.44 H new ATOM 0 H3 GLY A 1 2.119 -0.989 0.497 1.00 45.44 H new ATOM 0 HA2 GLY A 1 1.788 0.876 -1.764 1.00 35.10 H new ATOM 0 HA3 GLY A 1 3.297 0.153 -1.244 1.00 35.10 H new ATOM 8 N VAL A 2 1.596 -0.971 -3.431 1.00 21.43 N ATOM 9 CA VAL A 2 1.302 -2.048 -4.369 1.00 24.55 C ATOM 10 C VAL A 2 1.989 -1.813 -5.709 1.00 4.31 C ATOM 11 O VAL A 2 1.836 -0.755 -6.320 1.00 41.30 O ATOM 12 CB VAL A 2 -0.213 -2.194 -4.600 1.00 14.25 C ATOM 13 CG1 VAL A 2 -0.805 -0.886 -5.102 1.00 10.53 C ATOM 14 CG2 VAL A 2 -0.497 -3.326 -5.575 1.00 51.01 C ATOM 0 H VAL A 2 1.513 -0.034 -3.825 1.00 21.43 H new ATOM 0 HA VAL A 2 1.684 -2.967 -3.924 1.00 24.55 H new ATOM 0 HB VAL A 2 -0.686 -2.438 -3.649 1.00 14.25 H new ATOM 0 HG11 VAL A 2 -1.877 -1.008 -5.260 1.00 10.53 H new ATOM 0 HG12 VAL A 2 -0.634 -0.102 -4.364 1.00 10.53 H new ATOM 0 HG13 VAL A 2 -0.329 -0.609 -6.043 1.00 10.53 H new ATOM 0 HG21 VAL A 2 -1.573 -3.415 -5.726 1.00 51.01 H new ATOM 0 HG22 VAL A 2 -0.013 -3.115 -6.528 1.00 51.01 H new ATOM 0 HG23 VAL A 2 -0.109 -4.261 -5.170 1.00 51.01 H new ATOM 24 N CYS A 3 2.747 -2.806 -6.162 1.00 4.33 N ATOM 25 CA CYS A 3 3.459 -2.708 -7.430 1.00 40.14 C ATOM 26 C CYS A 3 2.833 -3.625 -8.477 1.00 64.41 C ATOM 27 O CYS A 3 3.017 -4.842 -8.441 1.00 71.53 O ATOM 28 CB CYS A 3 4.935 -3.065 -7.240 1.00 54.42 C ATOM 29 SG CYS A 3 5.898 -1.796 -6.357 1.00 44.11 S ATOM 0 H CYS A 3 2.884 -3.688 -5.669 1.00 4.33 H new ATOM 0 HA CYS A 3 3.384 -1.679 -7.782 1.00 40.14 H new ATOM 0 HB2 CYS A 3 5.003 -4.005 -6.692 1.00 54.42 H new ATOM 0 HB3 CYS A 3 5.386 -3.233 -8.218 1.00 54.42 H new ATOM 34 N CYS A 4 2.094 -3.033 -9.409 1.00 11.03 N ATOM 35 CA CYS A 4 1.440 -3.795 -10.466 1.00 4.01 C ATOM 36 C CYS A 4 2.354 -3.934 -11.680 1.00 51.04 C ATOM 37 O CYS A 4 2.623 -2.960 -12.383 1.00 31.53 O ATOM 38 CB CYS A 4 0.130 -3.120 -10.874 1.00 53.35 C ATOM 39 SG CYS A 4 -1.190 -3.241 -9.625 1.00 12.12 S ATOM 0 H CYS A 4 1.933 -2.027 -9.454 1.00 11.03 H new ATOM 0 HA CYS A 4 1.222 -4.791 -10.081 1.00 4.01 H new ATOM 0 HB2 CYS A 4 0.325 -2.068 -11.080 1.00 53.35 H new ATOM 0 HB3 CYS A 4 -0.222 -3.567 -11.804 1.00 53.35 H new ATOM 44 N GLY A 5 2.828 -5.153 -11.921 1.00 52.23 N ATOM 45 CA GLY A 5 3.705 -5.398 -13.051 1.00 5.42 C ATOM 46 C GLY A 5 3.600 -6.818 -13.570 1.00 53.32 C ATOM 47 O GLY A 5 3.284 -7.740 -12.818 1.00 51.31 O ATOM 0 H GLY A 5 2.620 -5.975 -11.354 1.00 52.23 H new ATOM 0 HA2 GLY A 5 3.461 -4.702 -13.854 1.00 5.42 H new ATOM 0 HA3 GLY A 5 4.735 -5.197 -12.757 1.00 5.42 H new ATOM 51 N VAL A 6 3.863 -6.995 -14.861 1.00 72.20 N ATOM 52 CA VAL A 6 3.795 -8.313 -15.481 1.00 30.22 C ATOM 53 C VAL A 6 2.387 -8.890 -15.393 1.00 34.12 C ATOM 54 O VAL A 6 2.206 -10.105 -15.316 1.00 61.44 O ATOM 55 CB VAL A 6 4.782 -9.295 -14.822 1.00 2.22 C ATOM 56 CG1 VAL A 6 4.971 -10.527 -15.693 1.00 24.42 C ATOM 57 CG2 VAL A 6 6.114 -8.611 -14.555 1.00 5.13 C ATOM 0 H VAL A 6 4.125 -6.242 -15.498 1.00 72.20 H new ATOM 0 HA VAL A 6 4.067 -8.184 -16.529 1.00 30.22 H new ATOM 0 HB VAL A 6 4.366 -9.616 -13.867 1.00 2.22 H new ATOM 0 HG11 VAL A 6 5.671 -11.209 -15.211 1.00 24.42 H new ATOM 0 HG12 VAL A 6 4.012 -11.027 -15.828 1.00 24.42 H new ATOM 0 HG13 VAL A 6 5.365 -10.229 -16.665 1.00 24.42 H new ATOM 0 HG21 VAL A 6 6.800 -9.319 -14.089 1.00 5.13 H new ATOM 0 HG22 VAL A 6 6.538 -8.261 -15.496 1.00 5.13 H new ATOM 0 HG23 VAL A 6 5.960 -7.763 -13.888 1.00 5.13 H new ATOM 67 N SER A 7 1.391 -8.010 -15.404 1.00 54.14 N ATOM 68 CA SER A 7 -0.003 -8.431 -15.322 1.00 61.35 C ATOM 69 C SER A 7 -0.321 -8.991 -13.939 1.00 62.13 C ATOM 70 O SER A 7 -1.215 -9.823 -13.784 1.00 13.20 O ATOM 71 CB SER A 7 -0.303 -9.483 -16.392 1.00 75.12 C ATOM 72 OG SER A 7 0.169 -9.068 -17.662 1.00 74.12 O ATOM 0 H SER A 7 1.523 -7.001 -15.469 1.00 54.14 H new ATOM 0 HA SER A 7 -0.632 -7.557 -15.494 1.00 61.35 H new ATOM 0 HB2 SER A 7 0.165 -10.429 -16.118 1.00 75.12 H new ATOM 0 HB3 SER A 7 -1.377 -9.661 -16.440 1.00 75.12 H new ATOM 0 HG SER A 7 -0.033 -9.758 -18.328 1.00 74.12 H new ATOM 78 N PHE A 8 0.419 -8.529 -12.937 1.00 14.34 N ATOM 79 CA PHE A 8 0.218 -8.983 -11.566 1.00 15.04 C ATOM 80 C PHE A 8 0.817 -7.993 -10.571 1.00 63.11 C ATOM 81 O PHE A 8 1.923 -7.489 -10.770 1.00 1.04 O ATOM 82 CB PHE A 8 0.843 -10.365 -11.367 1.00 30.12 C ATOM 83 CG PHE A 8 2.271 -10.316 -10.904 1.00 0.01 C ATOM 84 CD1 PHE A 8 2.573 -10.135 -9.564 1.00 32.23 C ATOM 85 CD2 PHE A 8 3.312 -10.451 -11.809 1.00 35.12 C ATOM 86 CE1 PHE A 8 3.886 -10.089 -9.135 1.00 40.34 C ATOM 87 CE2 PHE A 8 4.627 -10.406 -11.386 1.00 52.12 C ATOM 88 CZ PHE A 8 4.914 -10.226 -10.048 1.00 2.55 C ATOM 0 H PHE A 8 1.163 -7.841 -13.049 1.00 14.34 H new ATOM 0 HA PHE A 8 -0.855 -9.048 -11.385 1.00 15.04 H new ATOM 0 HB2 PHE A 8 0.252 -10.921 -10.639 1.00 30.12 H new ATOM 0 HB3 PHE A 8 0.793 -10.916 -12.306 1.00 30.12 H new ATOM 0 HD1 PHE A 8 1.773 -10.029 -8.846 1.00 32.23 H new ATOM 0 HD2 PHE A 8 3.093 -10.593 -12.857 1.00 35.12 H new ATOM 0 HE1 PHE A 8 4.108 -9.946 -8.088 1.00 40.34 H new ATOM 0 HE2 PHE A 8 5.429 -10.512 -12.102 1.00 52.12 H new ATOM 0 HZ PHE A 8 5.941 -10.192 -9.715 1.00 2.55 H new ATOM 98 N CYS A 9 0.080 -7.719 -9.501 1.00 15.15 N ATOM 99 CA CYS A 9 0.536 -6.789 -8.475 1.00 31.15 C ATOM 100 C CYS A 9 1.055 -7.540 -7.252 1.00 22.31 C ATOM 101 O CYS A 9 0.585 -8.633 -6.936 1.00 33.33 O ATOM 102 CB CYS A 9 -0.601 -5.851 -8.065 1.00 41.52 C ATOM 103 SG CYS A 9 -1.585 -5.221 -9.463 1.00 32.11 S ATOM 0 H CYS A 9 -0.837 -8.128 -9.321 1.00 15.15 H new ATOM 0 HA CYS A 9 1.352 -6.199 -8.892 1.00 31.15 H new ATOM 0 HB2 CYS A 9 -1.262 -6.378 -7.377 1.00 41.52 H new ATOM 0 HB3 CYS A 9 -0.182 -5.006 -7.519 1.00 41.52 H new ATOM 108 N TYR A 10 2.027 -6.946 -6.569 1.00 22.43 N ATOM 109 CA TYR A 10 2.612 -7.559 -5.382 1.00 63.52 C ATOM 110 C TYR A 10 2.823 -6.524 -4.282 1.00 20.14 C ATOM 111 O TYR A 10 3.018 -5.336 -4.540 1.00 63.42 O ATOM 112 CB TYR A 10 3.943 -8.227 -5.731 1.00 64.33 C ATOM 113 CG TYR A 10 4.889 -7.329 -6.496 1.00 23.01 C ATOM 114 CD1 TYR A 10 4.742 -7.137 -7.864 1.00 65.12 C ATOM 115 CD2 TYR A 10 5.930 -6.673 -5.851 1.00 23.15 C ATOM 116 CE1 TYR A 10 5.605 -6.318 -8.567 1.00 54.12 C ATOM 117 CE2 TYR A 10 6.796 -5.851 -6.545 1.00 62.01 C ATOM 118 CZ TYR A 10 6.630 -5.677 -7.903 1.00 55.22 C ATOM 119 OH TYR A 10 7.491 -4.860 -8.599 1.00 11.21 O ATOM 0 H TYR A 10 2.427 -6.041 -6.817 1.00 22.43 H new ATOM 0 HA TYR A 10 1.918 -8.316 -5.016 1.00 63.52 H new ATOM 0 HB2 TYR A 10 4.429 -8.553 -4.811 1.00 64.33 H new ATOM 0 HB3 TYR A 10 3.747 -9.122 -6.322 1.00 64.33 H new ATOM 0 HD1 TYR A 10 3.940 -7.636 -8.387 1.00 65.12 H new ATOM 0 HD2 TYR A 10 6.064 -6.808 -4.788 1.00 23.15 H new ATOM 0 HE1 TYR A 10 5.478 -6.181 -9.631 1.00 54.12 H new ATOM 0 HE2 TYR A 10 7.599 -5.347 -6.027 1.00 62.01 H new ATOM 0 HH TYR A 10 8.155 -4.484 -7.984 1.00 11.21 H new HETATM 129 N HYP A 11 2.783 -6.984 -3.022 1.00 64.44 N HETATM 130 CA HYP A 11 2.969 -6.116 -1.856 1.00 30.20 C HETATM 131 C HYP A 11 4.403 -5.612 -1.731 1.00 33.24 C HETATM 132 O HYP A 11 5.197 -6.155 -0.962 1.00 3.51 O HETATM 133 CB HYP A 11 2.617 -7.026 -0.677 1.00 21.43 C HETATM 134 CG HYP A 11 2.879 -8.407 -1.172 1.00 41.32 C HETATM 135 CD HYP A 11 2.555 -8.388 -2.640 1.00 60.14 C HETATM 136 OD1 HYP A 11 2.240 -9.109 -0.657 1.00 5.33 O HETATM 0 HD23 HYP A 11 1.526 -8.694 -2.828 1.00 60.14 H new HETATM 0 HD22 HYP A 11 3.197 -9.067 -3.202 1.00 60.14 H new HETATM 0 HG HYP A 11 3.911 -8.711 -0.996 1.00 41.32 H new HETATM 0 HB3 HYP A 11 3.227 -6.796 0.196 1.00 21.43 H new HETATM 0 HB2 HYP A 11 1.576 -6.903 -0.379 1.00 21.43 H new HETATM 0 HA HYP A 11 2.356 -5.216 -1.916 1.00 30.20 H new ATOM 144 N CYS A 12 4.728 -4.571 -2.490 1.00 73.52 N ATOM 145 CA CYS A 12 6.066 -3.994 -2.465 1.00 11.45 C ATOM 146 C CYS A 12 6.162 -2.890 -1.415 1.00 31.43 C ATOM 147 O CYS A 12 7.220 -2.673 -0.824 1.00 32.33 O ATOM 148 CB CYS A 12 6.429 -3.435 -3.842 1.00 24.22 C ATOM 149 SG CYS A 12 5.367 -2.061 -4.391 1.00 3.21 S ATOM 0 H CYS A 12 4.082 -4.110 -3.131 1.00 73.52 H new ATOM 0 HA CYS A 12 6.770 -4.784 -2.203 1.00 11.45 H new ATOM 0 HB2 CYS A 12 7.464 -3.094 -3.822 1.00 24.22 H new ATOM 0 HB3 CYS A 12 6.372 -4.239 -4.575 1.00 24.22 H new TER 154 CYS A 12