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+ -108:sc= 0.0469 (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 1.721 -0.149 0.569 1.00 14.04 N ATOM 2 CA CYS A 1 2.390 -0.123 -0.725 1.00 61.04 C ATOM 3 C CYS A 1 2.604 1.312 -1.199 1.00 32.13 C ATOM 4 O CYS A 1 1.829 2.209 -0.866 1.00 12.11 O ATOM 5 CB CYS A 1 1.572 -0.897 -1.761 1.00 44.14 C ATOM 6 SG CYS A 1 0.042 -0.056 -2.280 1.00 41.30 S ATOM 0 H1 CYS A 1 2.397 -0.440 1.304 1.00 14.04 H new ATOM 0 H2 CYS A 1 1.356 0.799 0.790 1.00 14.04 H new ATOM 0 H3 CYS A 1 0.931 -0.825 0.538 1.00 14.04 H new ATOM 0 HA CYS A 1 3.364 -0.598 -0.612 1.00 61.04 H new ATOM 0 HB2 CYS A 1 2.192 -1.074 -2.640 1.00 44.14 H new ATOM 0 HB3 CYS A 1 1.316 -1.873 -1.350 1.00 44.14 H new ATOM 11 N CYS A 2 3.660 1.521 -1.977 1.00 40.13 N ATOM 12 CA CYS A 2 3.977 2.846 -2.497 1.00 62.30 C ATOM 13 C CYS A 2 3.838 2.882 -4.016 1.00 72.32 C ATOM 14 O CYS A 2 4.049 1.876 -4.693 1.00 64.53 O ATOM 15 CB CYS A 2 5.397 3.248 -2.095 1.00 25.34 C ATOM 16 SG CYS A 2 5.879 2.703 -0.424 1.00 43.23 S ATOM 0 H CYS A 2 4.311 0.790 -2.262 1.00 40.13 H new ATOM 0 HA CYS A 2 3.270 3.556 -2.068 1.00 62.30 H new ATOM 0 HB2 CYS A 2 6.099 2.833 -2.818 1.00 25.34 H new ATOM 0 HB3 CYS A 2 5.486 4.333 -2.152 1.00 25.34 H new ATOM 21 N ARG A 3 3.481 4.048 -4.545 1.00 34.34 N ATOM 22 CA ARG A 3 3.312 4.215 -5.983 1.00 40.00 C ATOM 23 C ARG A 3 4.602 4.713 -6.627 1.00 43.53 C ATOM 24 O ARG A 3 5.200 4.027 -7.457 1.00 52.15 O ATOM 25 CB ARG A 3 2.173 5.194 -6.274 1.00 71.20 C ATOM 26 CG ARG A 3 0.806 4.533 -6.346 1.00 12.31 C ATOM 27 CD ARG A 3 0.020 5.010 -7.557 1.00 71.13 C ATOM 28 NE ARG A 3 -1.009 4.052 -7.954 1.00 24.10 N ATOM 29 CZ ARG A 3 -1.985 4.334 -8.809 1.00 61.04 C ATOM 30 NH1 ARG A 3 -2.065 5.540 -9.355 1.00 62.43 N ATOM 31 NH2 ARG A 3 -2.884 3.409 -9.121 1.00 23.22 N ATOM 0 H ARG A 3 3.303 4.891 -3.999 1.00 34.34 H new ATOM 0 HA ARG A 3 3.064 3.243 -6.410 1.00 40.00 H new ATOM 0 HB2 ARG A 3 2.157 5.960 -5.499 1.00 71.20 H new ATOM 0 HB3 ARG A 3 2.373 5.700 -7.218 1.00 71.20 H new ATOM 0 HG2 ARG A 3 0.926 3.451 -6.392 1.00 12.31 H new ATOM 0 HG3 ARG A 3 0.246 4.753 -5.437 1.00 12.31 H new ATOM 0 HD2 ARG A 3 -0.446 5.970 -7.332 1.00 71.13 H new ATOM 0 HD3 ARG A 3 0.703 5.175 -8.390 1.00 71.13 H new ATOM 0 HE ARG A 3 -0.976 3.115 -7.552 1.00 24.10 H new ATOM 0 HH11 ARG A 3 -1.376 6.254 -9.118 1.00 62.43 H new ATOM 0 HH12 ARG A 3 -2.816 5.754 -10.011 1.00 62.43 H new ATOM 0 HH21 ARG A 3 -2.826 2.480 -8.704 1.00 23.22 H new ATOM 0 HH22 ARG A 3 -3.633 3.627 -9.778 1.00 23.22 H new ATOM 45 N LEU A 4 5.026 5.911 -6.240 1.00 42.42 N ATOM 46 CA LEU A 4 6.246 6.503 -6.780 1.00 74.21 C ATOM 47 C LEU A 4 7.448 6.165 -5.905 1.00 2.54 C ATOM 48 O LEU A 4 8.544 5.918 -6.407 1.00 21.12 O ATOM 49 CB LEU A 4 6.093 8.021 -6.894 1.00 32.52 C ATOM 50 CG LEU A 4 5.418 8.534 -8.167 1.00 23.24 C ATOM 51 CD1 LEU A 4 6.230 8.149 -9.393 1.00 63.44 C ATOM 52 CD2 LEU A 4 3.999 7.994 -8.273 1.00 4.31 C ATOM 0 H LEU A 4 4.543 6.492 -5.554 1.00 42.42 H new ATOM 0 HA LEU A 4 6.414 6.086 -7.773 1.00 74.21 H new ATOM 0 HB2 LEU A 4 5.521 8.374 -6.036 1.00 32.52 H new ATOM 0 HB3 LEU A 4 7.083 8.472 -6.824 1.00 32.52 H new ATOM 0 HG LEU A 4 5.368 9.622 -8.116 1.00 23.24 H new ATOM 0 HD11 LEU A 4 5.735 8.522 -10.289 1.00 63.44 H new ATOM 0 HD12 LEU A 4 7.227 8.585 -9.321 1.00 63.44 H new ATOM 0 HD13 LEU A 4 6.312 7.064 -9.449 1.00 63.44 H new ATOM 0 HD21 LEU A 4 3.534 8.369 -9.185 1.00 4.31 H new ATOM 0 HD22 LEU A 4 4.025 6.905 -8.301 1.00 4.31 H new ATOM 0 HD23 LEU A 4 3.420 8.321 -7.409 1.00 4.31 H new ATOM 64 N ALA A 5 7.235 6.156 -4.593 1.00 34.21 N ATOM 65 CA ALA A 5 8.300 5.845 -3.648 1.00 33.42 C ATOM 66 C ALA A 5 8.546 4.342 -3.574 1.00 21.52 C ATOM 67 O ALA A 5 9.392 3.878 -2.809 1.00 22.42 O ATOM 68 CB ALA A 5 7.960 6.394 -2.270 1.00 41.22 C ATOM 0 H ALA A 5 6.334 6.361 -4.161 1.00 34.21 H new ATOM 0 HA ALA A 5 9.215 6.320 -4.001 1.00 33.42 H new ATOM 0 HB1 ALA A 5 8.764 6.154 -1.574 1.00 41.22 H new ATOM 0 HB2 ALA A 5 7.841 7.476 -2.329 1.00 41.22 H new ATOM 0 HB3 ALA A 5 7.031 5.945 -1.919 1.00 41.22 H new ATOM 74 N CYS A 6 7.801 3.585 -4.373 1.00 24.43 N ATOM 75 CA CYS A 6 7.938 2.133 -4.397 1.00 53.33 C ATOM 76 C CYS A 6 9.374 1.727 -4.715 1.00 51.11 C ATOM 77 O CYS A 6 9.801 0.617 -4.399 1.00 52.42 O ATOM 78 CB CYS A 6 6.985 1.528 -5.430 1.00 14.11 C ATOM 79 SG CYS A 6 7.720 1.309 -7.082 1.00 50.31 S ATOM 0 H CYS A 6 7.096 3.953 -5.012 1.00 24.43 H new ATOM 0 HA CYS A 6 7.682 1.752 -3.408 1.00 53.33 H new ATOM 0 HB2 CYS A 6 6.640 0.560 -5.067 1.00 14.11 H new ATOM 0 HB3 CYS A 6 6.107 2.168 -5.517 1.00 14.11 H new ATOM 84 N GLY A 7 10.115 2.635 -5.343 1.00 1.54 N ATOM 85 CA GLY A 7 11.495 2.354 -5.693 1.00 31.43 C ATOM 86 C GLY A 7 12.434 2.500 -4.512 1.00 2.20 C ATOM 87 O GLY A 7 13.585 2.065 -4.567 1.00 21.33 O ATOM 0 H GLY A 7 9.784 3.560 -5.616 1.00 1.54 H new ATOM 0 HA2 GLY A 7 11.567 1.341 -6.088 1.00 31.43 H new ATOM 0 HA3 GLY A 7 11.809 3.029 -6.489 1.00 31.43 H new ATOM 91 N LEU A 8 11.945 3.116 -3.442 1.00 14.33 N ATOM 92 CA LEU A 8 12.749 3.321 -2.242 1.00 40.11 C ATOM 93 C LEU A 8 12.590 2.153 -1.274 1.00 2.10 C ATOM 94 O LEU A 8 12.168 2.333 -0.133 1.00 34.34 O ATOM 95 CB LEU A 8 12.350 4.627 -1.553 1.00 53.23 C ATOM 96 CG LEU A 8 12.935 5.907 -2.150 1.00 44.34 C ATOM 97 CD1 LEU A 8 11.999 6.484 -3.201 1.00 33.52 C ATOM 98 CD2 LEU A 8 13.207 6.930 -1.057 1.00 3.11 C ATOM 0 H LEU A 8 10.995 3.483 -3.380 1.00 14.33 H new ATOM 0 HA LEU A 8 13.795 3.381 -2.542 1.00 40.11 H new ATOM 0 HB2 LEU A 8 11.263 4.706 -1.570 1.00 53.23 H new ATOM 0 HB3 LEU A 8 12.649 4.568 -0.506 1.00 53.23 H new ATOM 0 HG LEU A 8 13.881 5.660 -2.632 1.00 44.34 H new ATOM 0 HD11 LEU A 8 12.433 7.395 -3.614 1.00 33.52 H new ATOM 0 HD12 LEU A 8 11.855 5.756 -3.999 1.00 33.52 H new ATOM 0 HD13 LEU A 8 11.037 6.716 -2.744 1.00 33.52 H new ATOM 0 HD21 LEU A 8 13.623 7.835 -1.501 1.00 3.11 H new ATOM 0 HD22 LEU A 8 12.276 7.172 -0.545 1.00 3.11 H new ATOM 0 HD23 LEU A 8 13.918 6.517 -0.341 1.00 3.11 H new ATOM 110 N GLY A 9 12.934 0.955 -1.738 1.00 2.42 N ATOM 111 CA GLY A 9 12.825 -0.224 -0.900 1.00 34.23 C ATOM 112 C GLY A 9 11.391 -0.532 -0.517 1.00 74.52 C ATOM 113 O GLY A 9 11.130 -1.084 0.553 1.00 63.14 O ATOM 0 H GLY A 9 13.286 0.781 -2.679 1.00 2.42 H new ATOM 0 HA2 GLY A 9 13.249 -1.080 -1.425 1.00 34.23 H new ATOM 0 HA3 GLY A 9 13.416 -0.079 0.004 1.00 34.23 H new ATOM 117 N CYS A 10 10.457 -0.175 -1.392 1.00 14.41 N ATOM 118 CA CYS A 10 9.041 -0.414 -1.140 1.00 53.24 C ATOM 119 C CYS A 10 8.385 -1.101 -2.335 1.00 14.15 C ATOM 120 O CYS A 10 7.826 -0.443 -3.213 1.00 62.34 O ATOM 121 CB CYS A 10 8.325 0.905 -0.840 1.00 32.52 C ATOM 122 SG CYS A 10 6.516 0.750 -0.688 1.00 0.52 S ATOM 0 H CYS A 10 10.655 0.281 -2.282 1.00 14.41 H new ATOM 0 HA CYS A 10 8.957 -1.070 -0.274 1.00 53.24 H new ATOM 0 HB2 CYS A 10 8.723 1.320 0.086 1.00 32.52 H new ATOM 0 HB3 CYS A 10 8.553 1.618 -1.632 1.00 32.52 H new ATOM 127 N HIS A 11 8.456 -2.428 -2.359 1.00 72.03 N ATOM 128 CA HIS A 11 7.868 -3.205 -3.445 1.00 22.12 C ATOM 129 C HIS A 11 7.145 -4.434 -2.903 1.00 74.32 C ATOM 130 O HIS A 11 7.365 -4.866 -1.771 1.00 54.42 O ATOM 131 CB HIS A 11 8.949 -3.632 -4.438 1.00 43.22 C ATOM 132 CG HIS A 11 10.315 -3.733 -3.831 1.00 35.33 C ATOM 133 ND1 HIS A 11 11.275 -2.754 -3.971 1.00 23.12 N ATOM 134 CD2 HIS A 11 10.877 -4.705 -3.076 1.00 24.35 C ATOM 135 CE1 HIS A 11 12.371 -3.120 -3.330 1.00 33.35 C ATOM 136 NE2 HIS A 11 12.155 -4.301 -2.777 1.00 43.42 N ATOM 0 H HIS A 11 8.914 -2.988 -1.640 1.00 72.03 H new ATOM 0 HA HIS A 11 7.142 -2.575 -3.959 1.00 22.12 H new ATOM 0 HB2 HIS A 11 8.678 -4.598 -4.864 1.00 43.22 H new ATOM 0 HB3 HIS A 11 8.978 -2.917 -5.260 1.00 43.22 H new ATOM 0 HD2 HIS A 11 10.408 -5.627 -2.766 1.00 24.35 H new ATOM 0 HE1 HIS A 11 13.287 -2.551 -3.268 1.00 33.35 H new ATOM 0 HE2 HIS A 11 12.828 -4.827 -2.219 1.00 43.42 H new HETATM 144 N HYP A 12 6.260 -5.012 -3.729 1.00 34.42 N HETATM 145 CA HYP A 12 5.989 -4.508 -5.078 1.00 50.52 C HETATM 146 C HYP A 12 5.250 -3.174 -5.061 1.00 34.12 C HETATM 147 O HYP A 12 4.751 -2.742 -4.021 1.00 23.32 O HETATM 148 CB HYP A 12 5.110 -5.598 -5.695 1.00 60.33 C HETATM 149 CG HYP A 12 4.457 -6.262 -4.532 1.00 42.12 C HETATM 150 CD HYP A 12 5.455 -6.203 -3.408 1.00 74.04 C HETATM 151 OD1 HYP A 12 4.229 -7.289 -4.777 1.00 11.23 O HETATM 0 HD23 HYP A 12 6.068 -7.103 -3.367 1.00 74.04 H new HETATM 0 HD22 HYP A 12 4.964 -6.107 -2.439 1.00 74.04 H new HETATM 0 HG HYP A 12 3.522 -5.773 -4.259 1.00 42.12 H new HETATM 0 HB3 HYP A 12 4.371 -5.173 -6.374 1.00 60.33 H new HETATM 0 HB2 HYP A 12 5.704 -6.306 -6.273 1.00 60.33 H new HETATM 0 HA HYP A 12 6.907 -4.317 -5.633 1.00 50.52 H new ATOM 159 N CYS A 13 5.181 -2.525 -6.219 1.00 24.54 N ATOM 160 CA CYS A 13 4.503 -1.241 -6.337 1.00 53.30 C ATOM 161 C CYS A 13 3.029 -1.434 -6.682 1.00 12.21 C ATOM 162 O CYS A 13 2.667 -2.429 -7.323 1.00 45.10 O ATOM 163 CB CYS A 13 5.179 -0.380 -7.405 1.00 42.55 C ATOM 164 SG CYS A 13 6.979 -0.629 -7.531 1.00 44.41 S ATOM 0 H CYS A 13 5.587 -2.869 -7.089 1.00 24.54 H new ATOM 0 HA CYS A 13 4.570 -0.733 -5.375 1.00 53.30 H new ATOM 0 HB2 CYS A 13 4.725 -0.596 -8.372 1.00 42.55 H new ATOM 0 HB3 CYS A 13 4.983 0.670 -7.188 1.00 42.55 H new ATOM 169 N CYS A 14 2.199 -0.488 -6.257 1.00 65.43 N ATOM 170 CA CYS A 14 0.758 -0.569 -6.501 1.00 43.13 C ATOM 171 C CYS A 14 0.432 0.179 -7.803 1.00 4.23 C ATOM 172 O CYS A 14 0.852 1.321 -8.010 1.00 21.42 O ATOM 173 CB CYS A 14 0.012 0.070 -5.324 1.00 30.54 C ATOM 174 SG CYS A 14 -0.435 -1.106 -3.989 1.00 63.33 S ATOM 0 H CYS A 14 2.495 0.342 -5.743 1.00 65.43 H new ATOM 0 HA CYS A 14 0.448 -1.610 -6.596 1.00 43.13 H new ATOM 0 HB2 CYS A 14 0.631 0.862 -4.903 1.00 30.54 H new ATOM 0 HB3 CYS A 14 -0.897 0.541 -5.697 1.00 30.54 H new HETATM 179 N NH2 A 15 -0.337 -0.490 -8.655 1.00 14.03 N TER 182 NH2 A 15