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 1.340 0.097 -0.132 1.00 11.43 N ATOM 2 CA GLY A 1 2.237 -0.011 -1.267 1.00 60.22 C ATOM 3 C GLY A 1 1.925 -1.211 -2.140 1.00 3.13 C ATOM 4 O GLY A 1 1.917 -2.347 -1.666 1.00 21.12 O ATOM 0 H1 GLY A 1 1.594 0.932 0.433 1.00 11.43 H new ATOM 0 H2 GLY A 1 0.361 0.193 -0.471 1.00 11.43 H new ATOM 0 H3 GLY A 1 1.420 -0.757 0.456 1.00 11.43 H new ATOM 0 HA2 GLY A 1 2.171 0.897 -1.866 1.00 60.22 H new ATOM 0 HA3 GLY A 1 3.264 -0.083 -0.909 1.00 60.22 H new ATOM 8 N VAL A 2 1.666 -0.959 -3.419 1.00 23.11 N ATOM 9 CA VAL A 2 1.352 -2.027 -4.360 1.00 33.41 C ATOM 10 C VAL A 2 2.036 -1.796 -5.703 1.00 31.34 C ATOM 11 O VAL A 2 1.883 -0.739 -6.316 1.00 24.51 O ATOM 12 CB VAL A 2 -0.167 -2.148 -4.584 1.00 73.44 C ATOM 13 CG1 VAL A 2 -0.742 -0.827 -5.071 1.00 72.04 C ATOM 14 CG2 VAL A 2 -0.473 -3.267 -5.569 1.00 24.21 C ATOM 0 H VAL A 2 1.667 -0.024 -3.827 1.00 23.11 H new ATOM 0 HA VAL A 2 1.723 -2.954 -3.922 1.00 33.41 H new ATOM 0 HB VAL A 2 -0.638 -2.393 -3.632 1.00 73.44 H new ATOM 0 HG11 VAL A 2 -1.816 -0.932 -5.224 1.00 72.04 H new ATOM 0 HG12 VAL A 2 -0.555 -0.053 -4.327 1.00 72.04 H new ATOM 0 HG13 VAL A 2 -0.267 -0.548 -6.012 1.00 72.04 H new ATOM 0 HG21 VAL A 2 -1.551 -3.338 -5.715 1.00 24.21 H new ATOM 0 HG22 VAL A 2 0.009 -3.054 -6.523 1.00 24.21 H new ATOM 0 HG23 VAL A 2 -0.097 -4.211 -5.175 1.00 24.21 H new ATOM 24 N CYS A 3 2.791 -2.792 -6.155 1.00 34.11 N ATOM 25 CA CYS A 3 3.499 -2.699 -7.425 1.00 43.15 C ATOM 26 C CYS A 3 2.864 -3.612 -8.471 1.00 5.34 C ATOM 27 O CYS A 3 3.040 -4.830 -8.436 1.00 33.13 O ATOM 28 CB CYS A 3 4.973 -3.066 -7.240 1.00 10.25 C ATOM 29 SG CYS A 3 5.948 -1.804 -6.359 1.00 30.03 S ATOM 0 H CYS A 3 2.928 -3.673 -5.660 1.00 34.11 H new ATOM 0 HA CYS A 3 3.429 -1.669 -7.776 1.00 43.15 H new ATOM 0 HB2 CYS A 3 5.036 -4.006 -6.693 1.00 10.25 H new ATOM 0 HB3 CYS A 3 5.420 -3.237 -8.220 1.00 10.25 H new ATOM 34 N CYS A 4 2.126 -3.014 -9.400 1.00 44.00 N ATOM 35 CA CYS A 4 1.465 -3.771 -10.456 1.00 32.14 C ATOM 36 C CYS A 4 2.374 -3.916 -11.673 1.00 32.24 C ATOM 37 O CYS A 4 2.648 -2.944 -12.375 1.00 72.34 O ATOM 38 CB CYS A 4 0.158 -3.087 -10.860 1.00 53.23 C ATOM 39 SG CYS A 4 -1.160 -3.199 -9.607 1.00 24.20 S ATOM 0 H CYS A 4 1.971 -2.007 -9.443 1.00 44.00 H new ATOM 0 HA CYS A 4 1.243 -4.766 -10.071 1.00 32.14 H new ATOM 0 HB2 CYS A 4 0.360 -2.036 -11.067 1.00 53.23 H new ATOM 0 HB3 CYS A 4 -0.200 -3.531 -11.789 1.00 53.23 H new ATOM 44 N GLY A 5 2.839 -5.138 -11.915 1.00 75.23 N ATOM 45 CA GLY A 5 3.711 -5.389 -13.047 1.00 43.33 C ATOM 46 C GLY A 5 3.594 -6.808 -13.567 1.00 2.22 C ATOM 47 O GLY A 5 3.274 -7.728 -12.814 1.00 40.12 O ATOM 0 H GLY A 5 2.627 -5.958 -11.347 1.00 75.23 H new ATOM 0 HA2 GLY A 5 3.470 -4.691 -13.849 1.00 43.33 H new ATOM 0 HA3 GLY A 5 4.744 -5.196 -12.756 1.00 43.33 H new ATOM 51 N VAL A 6 3.852 -6.987 -14.858 1.00 44.25 N ATOM 52 CA VAL A 6 3.774 -8.304 -15.479 1.00 33.05 C ATOM 53 C VAL A 6 2.362 -8.871 -15.387 1.00 34.24 C ATOM 54 O VAL A 6 2.173 -10.085 -15.310 1.00 71.20 O ATOM 55 CB VAL A 6 4.756 -9.293 -14.823 1.00 11.33 C ATOM 56 CG1 VAL A 6 4.934 -10.526 -15.695 1.00 21.24 C ATOM 57 CG2 VAL A 6 6.094 -8.618 -14.559 1.00 73.11 C ATOM 0 H VAL A 6 4.117 -6.236 -15.495 1.00 44.25 H new ATOM 0 HA VAL A 6 4.044 -8.177 -16.527 1.00 33.05 H new ATOM 0 HB VAL A 6 4.341 -9.611 -13.867 1.00 11.33 H new ATOM 0 HG11 VAL A 6 5.631 -11.213 -15.215 1.00 21.24 H new ATOM 0 HG12 VAL A 6 3.971 -11.020 -15.828 1.00 21.24 H new ATOM 0 HG13 VAL A 6 5.327 -10.230 -16.668 1.00 21.24 H new ATOM 0 HG21 VAL A 6 6.776 -9.331 -14.095 1.00 73.11 H new ATOM 0 HG22 VAL A 6 6.518 -8.270 -15.501 1.00 73.11 H new ATOM 0 HG23 VAL A 6 5.948 -7.769 -13.891 1.00 73.11 H new ATOM 67 N SER A 7 1.372 -7.984 -15.395 1.00 73.11 N ATOM 68 CA SER A 7 -0.025 -8.396 -15.309 1.00 45.23 C ATOM 69 C SER A 7 -0.342 -8.954 -13.925 1.00 53.23 C ATOM 70 O SER A 7 -1.242 -9.779 -13.768 1.00 30.34 O ATOM 71 CB SER A 7 -0.335 -9.445 -16.378 1.00 74.13 C ATOM 72 OG SER A 7 0.136 -9.033 -17.650 1.00 30.14 O ATOM 0 H SER A 7 1.511 -6.976 -15.460 1.00 73.11 H new ATOM 0 HA SER A 7 -0.649 -7.519 -15.479 1.00 45.23 H new ATOM 0 HB2 SER A 7 0.127 -10.394 -16.106 1.00 74.13 H new ATOM 0 HB3 SER A 7 -1.411 -9.616 -16.423 1.00 74.13 H new ATOM 0 HG SER A 7 -0.073 -9.722 -18.315 1.00 30.14 H new ATOM 78 N PHE A 8 0.403 -8.497 -12.925 1.00 2.24 N ATOM 79 CA PHE A 8 0.203 -8.950 -11.553 1.00 71.01 C ATOM 80 C PHE A 8 0.812 -7.965 -10.560 1.00 43.42 C ATOM 81 O PHE A 8 1.921 -7.468 -10.762 1.00 11.03 O ATOM 82 CB PHE A 8 0.819 -10.337 -11.357 1.00 4.54 C ATOM 83 CG PHE A 8 2.249 -10.297 -10.898 1.00 20.34 C ATOM 84 CD1 PHE A 8 2.556 -10.119 -9.558 1.00 52.22 C ATOM 85 CD2 PHE A 8 3.286 -10.439 -11.805 1.00 61.44 C ATOM 86 CE1 PHE A 8 3.870 -10.082 -9.134 1.00 5.44 C ATOM 87 CE2 PHE A 8 4.603 -10.403 -11.386 1.00 72.45 C ATOM 88 CZ PHE A 8 4.895 -10.225 -10.049 1.00 22.35 C ATOM 0 H PHE A 8 1.151 -7.813 -13.038 1.00 2.24 H new ATOM 0 HA PHE A 8 -0.870 -9.007 -11.368 1.00 71.01 H new ATOM 0 HB2 PHE A 8 0.227 -10.889 -10.628 1.00 4.54 H new ATOM 0 HB3 PHE A 8 0.762 -10.887 -12.296 1.00 4.54 H new ATOM 0 HD1 PHE A 8 1.759 -10.008 -8.838 1.00 52.22 H new ATOM 0 HD2 PHE A 8 3.063 -10.580 -12.852 1.00 61.44 H new ATOM 0 HE1 PHE A 8 4.096 -9.941 -8.087 1.00 5.44 H new ATOM 0 HE2 PHE A 8 5.402 -10.514 -12.104 1.00 72.45 H new ATOM 0 HZ PHE A 8 5.923 -10.198 -9.719 1.00 22.35 H new ATOM 98 N CYS A 9 0.080 -7.686 -9.487 1.00 54.33 N ATOM 99 CA CYS A 9 0.545 -6.759 -8.462 1.00 62.44 C ATOM 100 C CYS A 9 1.063 -7.514 -7.241 1.00 73.44 C ATOM 101 O CYS A 9 0.586 -8.604 -6.924 1.00 74.21 O ATOM 102 CB CYS A 9 -0.584 -5.813 -8.050 1.00 21.03 C ATOM 103 SG CYS A 9 -1.568 -5.177 -9.444 1.00 42.54 S ATOM 0 H CYS A 9 -0.839 -8.089 -9.304 1.00 54.33 H new ATOM 0 HA CYS A 9 1.364 -6.174 -8.880 1.00 62.44 H new ATOM 0 HB2 CYS A 9 -1.247 -6.335 -7.360 1.00 21.03 H new ATOM 0 HB3 CYS A 9 -0.157 -4.970 -7.506 1.00 21.03 H new ATOM 108 N TYR A 10 2.041 -6.927 -6.561 1.00 33.42 N ATOM 109 CA TYR A 10 2.625 -7.545 -5.376 1.00 51.11 C ATOM 110 C TYR A 10 2.846 -6.511 -4.276 1.00 32.32 C ATOM 111 O TYR A 10 3.048 -5.325 -4.535 1.00 5.24 O ATOM 112 CB TYR A 10 3.950 -8.222 -5.729 1.00 44.30 C ATOM 113 CG TYR A 10 4.900 -7.330 -6.496 1.00 43.21 C ATOM 114 CD1 TYR A 10 4.751 -7.136 -7.864 1.00 31.41 C ATOM 115 CD2 TYR A 10 5.948 -6.681 -5.854 1.00 34.35 C ATOM 116 CE1 TYR A 10 5.617 -6.323 -8.569 1.00 73.02 C ATOM 117 CE2 TYR A 10 6.817 -5.865 -6.550 1.00 43.03 C ATOM 118 CZ TYR A 10 6.648 -5.689 -7.908 1.00 31.21 C ATOM 119 OH TYR A 10 7.513 -4.878 -8.606 1.00 11.12 O ATOM 0 H TYR A 10 2.446 -6.025 -6.809 1.00 33.42 H new ATOM 0 HA TYR A 10 1.927 -8.297 -5.008 1.00 51.11 H new ATOM 0 HB2 TYR A 10 4.436 -8.552 -4.811 1.00 44.30 H new ATOM 0 HB3 TYR A 10 3.746 -9.115 -6.320 1.00 44.30 H new ATOM 0 HD1 TYR A 10 3.944 -7.630 -8.385 1.00 31.41 H new ATOM 0 HD2 TYR A 10 6.085 -6.818 -4.791 1.00 34.35 H new ATOM 0 HE1 TYR A 10 5.487 -6.185 -9.632 1.00 73.02 H new ATOM 0 HE2 TYR A 10 7.625 -5.367 -6.034 1.00 43.03 H new ATOM 0 HH TYR A 10 8.181 -4.507 -7.992 1.00 11.12 H new HETATM 129 N HYP A 11 2.807 -6.972 -3.017 1.00 14.34 N HETATM 130 CA HYP A 11 3.001 -6.105 -1.850 1.00 63.15 C HETATM 131 C HYP A 11 4.439 -5.611 -1.729 1.00 52.00 C HETATM 132 O HYP A 11 5.232 -6.159 -0.963 1.00 12.24 O HETATM 133 CB HYP A 11 2.647 -7.013 -0.670 1.00 75.25 C HETATM 134 CG HYP A 11 2.898 -8.395 -1.167 1.00 72.10 C HETATM 135 CD HYP A 11 2.570 -8.374 -2.634 1.00 53.14 C HETATM 136 OD1 HYP A 11 2.256 -9.093 -0.650 1.00 12.10 O HETATM 0 HD23 HYP A 11 1.538 -8.672 -2.819 1.00 53.14 H new HETATM 0 HD22 HYP A 11 3.205 -9.057 -3.198 1.00 53.14 H new HETATM 0 HG HYP A 11 3.929 -8.705 -0.995 1.00 72.10 H new HETATM 0 HB3 HYP A 11 3.262 -6.788 0.201 1.00 75.25 H new HETATM 0 HB2 HYP A 11 1.608 -6.883 -0.369 1.00 75.25 H new HETATM 0 HA HYP A 11 2.393 -5.202 -1.907 1.00 63.15 H new ATOM 144 N CYS A 12 4.769 -4.572 -2.489 1.00 72.33 N ATOM 145 CA CYS A 12 6.111 -4.004 -2.467 1.00 50.33 C ATOM 146 C CYS A 12 6.218 -2.901 -1.417 1.00 75.35 C ATOM 147 O CYS A 12 6.959 -3.029 -0.443 1.00 11.21 O ATOM 148 CB CYS A 12 6.475 -3.447 -3.845 1.00 75.54 C ATOM 149 SG CYS A 12 5.420 -2.066 -4.391 1.00 45.42 S ATOM 0 H CYS A 12 4.125 -4.106 -3.128 1.00 72.33 H new ATOM 0 HA CYS A 12 6.810 -4.799 -2.207 1.00 50.33 H new ATOM 0 HB2 CYS A 12 7.512 -3.113 -3.828 1.00 75.54 H new ATOM 0 HB3 CYS A 12 6.411 -4.251 -4.578 1.00 75.54 H new TER 154 CYS A 12