USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 86 hydrogens (9 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 12 HYP HD1 : A 12 HYP OD1 : A 12 HYP CG :(short bond) USER MOD NoAdj-H: A 12 HYP H : A 12 HYP N : A 11 HIS C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ -110:sc= 0.0417 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.605 -0.045 0.416 1.00 31.21 N ATOM 2 CA CYS A 1 2.306 -0.044 -0.862 1.00 40.41 C ATOM 3 C CYS A 1 2.540 1.382 -1.352 1.00 52.45 C ATOM 4 O CYS A 1 1.762 2.289 -1.053 1.00 43.10 O ATOM 5 CB CYS A 1 1.509 -0.829 -1.906 1.00 24.34 C ATOM 6 SG CYS A 1 -0.003 0.012 -2.475 1.00 21.03 S ATOM 0 H1 CYS A 1 2.252 -0.361 1.167 1.00 31.21 H new ATOM 0 H2 CYS A 1 1.270 0.916 0.629 1.00 31.21 H new ATOM 0 H3 CYS A 1 0.792 -0.691 0.365 1.00 31.21 H new ATOM 0 HA CYS A 1 3.274 -0.524 -0.718 1.00 40.41 H new ATOM 0 HB2 CYS A 1 2.150 -1.023 -2.766 1.00 24.34 H new ATOM 0 HB3 CYS A 1 1.237 -1.798 -1.487 1.00 24.34 H new ATOM 11 N CYS A 2 3.616 1.573 -2.108 1.00 41.31 N ATOM 12 CA CYS A 2 3.954 2.888 -2.641 1.00 32.33 C ATOM 13 C CYS A 2 3.852 2.900 -4.163 1.00 52.32 C ATOM 14 O CYS A 2 4.074 1.882 -4.819 1.00 0.31 O ATOM 15 CB CYS A 2 5.366 3.288 -2.210 1.00 2.11 C ATOM 16 SG CYS A 2 5.804 2.767 -0.520 1.00 13.41 S ATOM 0 H CYS A 2 4.269 0.833 -2.366 1.00 41.31 H new ATOM 0 HA CYS A 2 3.241 3.609 -2.241 1.00 32.33 H new ATOM 0 HB2 CYS A 2 6.083 2.857 -2.909 1.00 2.11 H new ATOM 0 HB3 CYS A 2 5.463 4.371 -2.281 1.00 2.11 H new ATOM 21 N ARG A 3 3.515 4.060 -4.718 1.00 75.35 N ATOM 22 CA ARG A 3 3.382 4.205 -6.163 1.00 41.10 C ATOM 23 C ARG A 3 4.691 4.686 -6.783 1.00 53.13 C ATOM 24 O ARG A 3 5.304 3.983 -7.588 1.00 3.45 O ATOM 25 CB ARG A 3 2.256 5.185 -6.497 1.00 42.43 C ATOM 26 CG ARG A 3 0.865 4.611 -6.285 1.00 62.41 C ATOM 27 CD ARG A 3 0.089 4.535 -7.590 1.00 54.23 C ATOM 28 NE ARG A 3 -1.199 3.867 -7.423 1.00 53.21 N ATOM 29 CZ ARG A 3 -2.122 3.800 -8.376 1.00 42.55 C ATOM 30 NH1 ARG A 3 -1.900 4.358 -9.559 1.00 24.22 N ATOM 31 NH2 ARG A 3 -3.269 3.175 -8.148 1.00 75.33 N ATOM 0 H ARG A 3 3.329 4.912 -4.189 1.00 75.35 H new ATOM 0 HA ARG A 3 3.139 3.228 -6.581 1.00 41.10 H new ATOM 0 HB2 ARG A 3 2.369 6.078 -5.882 1.00 42.43 H new ATOM 0 HB3 ARG A 3 2.356 5.499 -7.536 1.00 42.43 H new ATOM 0 HG2 ARG A 3 0.944 3.615 -5.849 1.00 62.41 H new ATOM 0 HG3 ARG A 3 0.320 5.229 -5.572 1.00 62.41 H new ATOM 0 HD2 ARG A 3 -0.072 5.542 -7.975 1.00 54.23 H new ATOM 0 HD3 ARG A 3 0.681 4.001 -8.333 1.00 54.23 H new ATOM 0 HE ARG A 3 -1.401 3.428 -6.525 1.00 53.21 H new ATOM 0 HH11 ARG A 3 -1.019 4.840 -9.738 1.00 24.22 H new ATOM 0 HH12 ARG A 3 -2.610 4.305 -10.289 1.00 24.22 H new ATOM 0 HH21 ARG A 3 -3.444 2.745 -7.240 1.00 75.33 H new ATOM 0 HH22 ARG A 3 -3.977 3.124 -8.881 1.00 75.33 H new ATOM 45 N LEU A 4 5.112 5.888 -6.405 1.00 20.22 N ATOM 46 CA LEU A 4 6.348 6.464 -6.924 1.00 33.22 C ATOM 47 C LEU A 4 7.527 6.134 -6.014 1.00 34.12 C ATOM 48 O LEU A 4 8.633 5.872 -6.485 1.00 11.41 O ATOM 49 CB LEU A 4 6.207 7.980 -7.065 1.00 53.33 C ATOM 50 CG LEU A 4 5.644 8.481 -8.396 1.00 63.11 C ATOM 51 CD1 LEU A 4 4.341 7.770 -8.726 1.00 61.22 C ATOM 52 CD2 LEU A 4 5.436 9.988 -8.354 1.00 71.31 C ATOM 0 H LEU A 4 4.616 6.483 -5.741 1.00 20.22 H new ATOM 0 HA LEU A 4 6.538 6.030 -7.906 1.00 33.22 H new ATOM 0 HB2 LEU A 4 5.564 8.341 -6.262 1.00 53.33 H new ATOM 0 HB3 LEU A 4 7.188 8.431 -6.915 1.00 53.33 H new ATOM 0 HG LEU A 4 6.366 8.256 -9.181 1.00 63.11 H new ATOM 0 HD11 LEU A 4 3.955 8.139 -9.676 1.00 61.22 H new ATOM 0 HD12 LEU A 4 4.520 6.697 -8.800 1.00 61.22 H new ATOM 0 HD13 LEU A 4 3.612 7.963 -7.939 1.00 61.22 H new ATOM 0 HD21 LEU A 4 5.035 10.327 -9.309 1.00 71.31 H new ATOM 0 HD22 LEU A 4 4.735 10.236 -7.557 1.00 71.31 H new ATOM 0 HD23 LEU A 4 6.389 10.482 -8.165 1.00 71.31 H new ATOM 64 N ALA A 5 7.281 6.146 -4.708 1.00 12.32 N ATOM 65 CA ALA A 5 8.321 5.844 -3.732 1.00 14.31 C ATOM 66 C ALA A 5 8.556 4.341 -3.628 1.00 44.32 C ATOM 67 O ALA A 5 9.381 3.885 -2.836 1.00 12.05 O ATOM 68 CB ALA A 5 7.951 6.418 -2.372 1.00 34.50 C ATOM 0 H ALA A 5 6.371 6.362 -4.301 1.00 12.32 H new ATOM 0 HA ALA A 5 9.248 6.308 -4.070 1.00 14.31 H new ATOM 0 HB1 ALA A 5 8.736 6.185 -1.653 1.00 34.50 H new ATOM 0 HB2 ALA A 5 7.841 7.500 -2.451 1.00 34.50 H new ATOM 0 HB3 ALA A 5 7.010 5.981 -2.036 1.00 34.50 H new ATOM 74 N CYS A 6 7.827 3.576 -4.433 1.00 61.21 N ATOM 75 CA CYS A 6 7.955 2.124 -4.432 1.00 25.44 C ATOM 76 C CYS A 6 9.397 1.705 -4.708 1.00 34.45 C ATOM 77 O CYS A 6 9.809 0.598 -4.364 1.00 22.22 O ATOM 78 CB CYS A 6 7.024 1.507 -5.478 1.00 4.34 C ATOM 79 SG CYS A 6 7.799 1.258 -7.108 1.00 13.34 S ATOM 0 H CYS A 6 7.141 3.938 -5.095 1.00 61.21 H new ATOM 0 HA CYS A 6 7.672 1.760 -3.444 1.00 25.44 H new ATOM 0 HB2 CYS A 6 6.665 0.547 -5.108 1.00 4.34 H new ATOM 0 HB3 CYS A 6 6.152 2.150 -5.597 1.00 4.34 H new ATOM 84 N GLY A 7 10.158 2.599 -5.331 1.00 22.21 N ATOM 85 CA GLY A 7 11.545 2.304 -5.642 1.00 74.04 C ATOM 86 C GLY A 7 12.455 2.464 -4.441 1.00 44.04 C ATOM 87 O GLY A 7 13.605 2.022 -4.461 1.00 72.50 O ATOM 0 H GLY A 7 9.839 3.522 -5.626 1.00 22.21 H new ATOM 0 HA2 GLY A 7 11.621 1.284 -6.018 1.00 74.04 H new ATOM 0 HA3 GLY A 7 11.883 2.964 -6.441 1.00 74.04 H new ATOM 91 N LEU A 8 11.943 3.099 -3.393 1.00 44.42 N ATOM 92 CA LEU A 8 12.719 3.319 -2.177 1.00 63.35 C ATOM 93 C LEU A 8 12.530 2.167 -1.195 1.00 51.05 C ATOM 94 O LEU A 8 12.081 2.367 -0.068 1.00 35.22 O ATOM 95 CB LEU A 8 12.311 4.638 -1.519 1.00 71.32 C ATOM 96 CG LEU A 8 12.628 5.908 -2.309 1.00 11.34 C ATOM 97 CD1 LEU A 8 11.765 7.065 -1.828 1.00 23.24 C ATOM 98 CD2 LEU A 8 14.104 6.256 -2.189 1.00 5.11 C ATOM 0 H LEU A 8 10.994 3.471 -3.360 1.00 44.42 H new ATOM 0 HA LEU A 8 13.773 3.369 -2.452 1.00 63.35 H new ATOM 0 HB2 LEU A 8 11.238 4.610 -1.330 1.00 71.32 H new ATOM 0 HB3 LEU A 8 12.804 4.705 -0.549 1.00 71.32 H new ATOM 0 HG LEU A 8 12.402 5.725 -3.360 1.00 11.34 H new ATOM 0 HD11 LEU A 8 12.004 7.960 -2.402 1.00 23.24 H new ATOM 0 HD12 LEU A 8 10.713 6.816 -1.966 1.00 23.24 H new ATOM 0 HD13 LEU A 8 11.959 7.249 -0.771 1.00 23.24 H new ATOM 0 HD21 LEU A 8 14.311 7.163 -2.758 1.00 5.11 H new ATOM 0 HD22 LEU A 8 14.355 6.419 -1.141 1.00 5.11 H new ATOM 0 HD23 LEU A 8 14.704 5.436 -2.582 1.00 5.11 H new ATOM 110 N GLY A 9 12.878 0.960 -1.632 1.00 2.30 N ATOM 111 CA GLY A 9 12.741 -0.205 -0.778 1.00 62.44 C ATOM 112 C GLY A 9 11.296 -0.500 -0.427 1.00 4.35 C ATOM 113 O GLY A 9 11.007 -1.033 0.645 1.00 53.10 O ATOM 0 H GLY A 9 13.252 0.769 -2.561 1.00 2.30 H new ATOM 0 HA2 GLY A 9 13.174 -1.071 -1.278 1.00 62.44 H new ATOM 0 HA3 GLY A 9 13.310 -0.049 0.139 1.00 62.44 H new ATOM 117 N CYS A 10 10.386 -0.150 -1.329 1.00 62.55 N ATOM 118 CA CYS A 10 8.963 -0.378 -1.109 1.00 42.11 C ATOM 119 C CYS A 10 8.332 -1.080 -2.308 1.00 64.11 C ATOM 120 O CYS A 10 7.800 -0.433 -3.211 1.00 33.34 O ATOM 121 CB CYS A 10 8.248 0.949 -0.847 1.00 31.12 C ATOM 122 SG CYS A 10 6.435 0.807 -0.737 1.00 1.20 S ATOM 0 H CYS A 10 10.609 0.293 -2.220 1.00 62.55 H new ATOM 0 HA CYS A 10 8.854 -1.021 -0.236 1.00 42.11 H new ATOM 0 HB2 CYS A 10 8.625 1.376 0.082 1.00 31.12 H new ATOM 0 HB3 CYS A 10 8.499 1.649 -1.644 1.00 31.12 H new ATOM 127 N HIS A 11 8.396 -2.408 -2.310 1.00 44.24 N ATOM 128 CA HIS A 11 7.831 -3.199 -3.398 1.00 11.43 C ATOM 129 C HIS A 11 7.087 -4.415 -2.855 1.00 20.11 C ATOM 130 O HIS A 11 7.277 -4.830 -1.711 1.00 53.33 O ATOM 131 CB HIS A 11 8.933 -3.647 -4.357 1.00 45.15 C ATOM 132 CG HIS A 11 10.283 -3.746 -3.715 1.00 72.41 C ATOM 133 ND1 HIS A 11 11.252 -2.775 -3.847 1.00 4.24 N ATOM 134 CD2 HIS A 11 10.821 -4.710 -2.931 1.00 43.43 C ATOM 135 CE1 HIS A 11 12.330 -3.137 -3.173 1.00 54.11 C ATOM 136 NE2 HIS A 11 12.094 -4.307 -2.608 1.00 32.21 N ATOM 0 H HIS A 11 8.833 -2.959 -1.571 1.00 44.24 H new ATOM 0 HA HIS A 11 7.122 -2.573 -3.940 1.00 11.43 H new ATOM 0 HB2 HIS A 11 8.667 -4.618 -4.775 1.00 45.15 H new ATOM 0 HB3 HIS A 11 8.986 -2.945 -5.189 1.00 45.15 H new ATOM 0 HD2 HIS A 11 10.339 -5.625 -2.618 1.00 43.43 H new ATOM 0 HE1 HIS A 11 13.247 -2.572 -3.097 1.00 54.11 H new ATOM 0 HE2 HIS A 11 12.751 -4.827 -2.026 1.00 32.21 H new HETATM 144 N HYP A 12 6.219 -5.001 -3.693 1.00 21.21 N HETATM 145 CA HYP A 12 5.985 -4.516 -5.056 1.00 75.23 C HETATM 146 C HYP A 12 5.253 -3.179 -5.078 1.00 12.42 C HETATM 147 O HYP A 12 4.732 -2.728 -4.057 1.00 52.22 O HETATM 148 CB HYP A 12 5.115 -5.612 -5.678 1.00 15.33 C HETATM 149 CG HYP A 12 4.430 -6.253 -4.521 1.00 35.33 C HETATM 150 CD HYP A 12 5.399 -6.182 -3.374 1.00 24.31 C HETATM 151 OD1 HYP A 12 4.201 -7.283 -4.755 1.00 2.34 O HETATM 0 HD23 HYP A 12 6.005 -7.085 -3.304 1.00 24.31 H new HETATM 0 HD22 HYP A 12 4.885 -6.068 -2.420 1.00 24.31 H new HETATM 0 HG HYP A 12 3.492 -5.753 -4.279 1.00 35.33 H new HETATM 0 HB3 HYP A 12 4.396 -5.194 -6.382 1.00 15.33 H new HETATM 0 HB2 HYP A 12 5.719 -6.332 -6.229 1.00 15.33 H new HETATM 0 HA HYP A 12 6.918 -4.338 -5.591 1.00 75.23 H new ATOM 159 N CYS A 13 5.217 -2.548 -6.247 1.00 12.11 N ATOM 160 CA CYS A 13 4.549 -1.261 -6.402 1.00 71.40 C ATOM 161 C CYS A 13 3.083 -1.452 -6.780 1.00 13.20 C ATOM 162 O CYS A 13 2.731 -2.455 -7.414 1.00 44.22 O ATOM 163 CB CYS A 13 5.256 -0.421 -7.467 1.00 4.12 C ATOM 164 SG CYS A 13 7.058 -0.682 -7.544 1.00 74.25 S ATOM 0 H CYS A 13 5.643 -2.907 -7.101 1.00 12.11 H new ATOM 0 HA CYS A 13 4.595 -0.738 -5.447 1.00 71.40 H new ATOM 0 HB2 CYS A 13 4.824 -0.650 -8.441 1.00 4.12 H new ATOM 0 HB3 CYS A 13 5.060 0.633 -7.272 1.00 4.12 H new ATOM 169 N CYS A 14 2.249 -0.495 -6.391 1.00 31.34 N ATOM 170 CA CYS A 14 0.814 -0.572 -6.669 1.00 13.43 C ATOM 171 C CYS A 14 0.524 0.157 -7.989 1.00 42.53 C ATOM 172 O CYS A 14 0.956 1.293 -8.204 1.00 14.10 O ATOM 173 CB CYS A 14 0.042 0.089 -5.520 1.00 5.51 C ATOM 174 SG CYS A 14 -0.444 -1.063 -4.179 1.00 2.43 S ATOM 0 H CYS A 14 2.537 0.342 -5.884 1.00 31.34 H new ATOM 0 HA CYS A 14 0.501 -1.613 -6.755 1.00 13.43 H new ATOM 0 HB2 CYS A 14 0.655 0.884 -5.096 1.00 5.51 H new ATOM 0 HB3 CYS A 14 -0.855 0.559 -5.923 1.00 5.51 H new HETATM 179 N NH2 A 15 -0.229 -0.521 -8.849 1.00 45.24 N TER 182 NH2 A 15