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+ -107:sc= 0.0497 (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 1.625 -0.463 0.393 1.00 22.25 N ATOM 2 CA CYS A 1 2.327 -0.406 -0.883 1.00 41.20 C ATOM 3 C CYS A 1 2.498 1.038 -1.345 1.00 52.44 C ATOM 4 O CYS A 1 1.680 1.904 -1.030 1.00 65.22 O ATOM 5 CB CYS A 1 1.567 -1.206 -1.943 1.00 43.20 C ATOM 6 SG CYS A 1 0.020 -0.422 -2.499 1.00 12.42 S ATOM 0 H1 CYS A 1 2.295 -0.715 1.147 1.00 22.25 H new ATOM 0 H2 CYS A 1 1.204 0.465 0.599 1.00 22.25 H new ATOM 0 H3 CYS A 1 0.874 -1.180 0.344 1.00 22.25 H new ATOM 0 HA CYS A 1 3.315 -0.845 -0.746 1.00 41.20 H new ATOM 0 HB2 CYS A 1 2.217 -1.355 -2.805 1.00 43.20 H new ATOM 0 HB3 CYS A 1 1.338 -2.193 -1.542 1.00 43.20 H new ATOM 11 N CYS A 2 3.565 1.291 -2.095 1.00 44.41 N ATOM 12 CA CYS A 2 3.845 2.630 -2.602 1.00 21.54 C ATOM 13 C CYS A 2 3.744 2.667 -4.124 1.00 4.02 C ATOM 14 O CYS A 2 4.012 1.673 -4.799 1.00 22.35 O ATOM 15 CB CYS A 2 5.238 3.084 -2.160 1.00 72.13 C ATOM 16 SG CYS A 2 5.696 2.551 -0.480 1.00 30.23 S ATOM 0 H CYS A 2 4.251 0.586 -2.366 1.00 44.41 H new ATOM 0 HA CYS A 2 3.101 3.311 -2.190 1.00 21.54 H new ATOM 0 HB2 CYS A 2 5.975 2.699 -2.865 1.00 72.13 H new ATOM 0 HB3 CYS A 2 5.287 4.172 -2.210 1.00 72.13 H new ATOM 21 N ARG A 3 3.357 3.821 -4.657 1.00 72.14 N ATOM 22 CA ARG A 3 3.220 3.988 -6.099 1.00 52.12 C ATOM 23 C ARG A 3 4.507 4.538 -6.707 1.00 55.34 C ATOM 24 O ARG A 3 5.152 3.879 -7.524 1.00 14.02 O ATOM 25 CB ARG A 3 2.052 4.924 -6.417 1.00 21.12 C ATOM 26 CG ARG A 3 0.693 4.347 -6.054 1.00 43.14 C ATOM 27 CD ARG A 3 -0.298 4.495 -7.198 1.00 64.24 C ATOM 28 NE ARG A 3 -0.512 5.894 -7.560 1.00 24.51 N ATOM 29 CZ ARG A 3 -1.527 6.312 -8.308 1.00 4.34 C ATOM 30 NH1 ARG A 3 -2.416 5.444 -8.770 1.00 41.41 N ATOM 31 NH2 ARG A 3 -1.654 7.602 -8.594 1.00 22.33 N ATOM 0 H ARG A 3 3.133 4.654 -4.112 1.00 72.14 H new ATOM 0 HA ARG A 3 3.021 3.009 -6.536 1.00 52.12 H new ATOM 0 HB2 ARG A 3 2.194 5.863 -5.882 1.00 21.12 H new ATOM 0 HB3 ARG A 3 2.065 5.159 -7.481 1.00 21.12 H new ATOM 0 HG2 ARG A 3 0.800 3.293 -5.798 1.00 43.14 H new ATOM 0 HG3 ARG A 3 0.307 4.852 -5.169 1.00 43.14 H new ATOM 0 HD2 ARG A 3 0.067 3.948 -8.067 1.00 64.24 H new ATOM 0 HD3 ARG A 3 -1.249 4.045 -6.914 1.00 64.24 H new ATOM 0 HE ARG A 3 0.154 6.588 -7.220 1.00 24.51 H new ATOM 0 HH11 ARG A 3 -2.322 4.452 -8.551 1.00 41.41 H new ATOM 0 HH12 ARG A 3 -3.194 5.768 -9.344 1.00 41.41 H new ATOM 0 HH21 ARG A 3 -0.972 8.273 -8.239 1.00 22.33 H new ATOM 0 HH22 ARG A 3 -2.433 7.923 -9.168 1.00 22.33 H new ATOM 45 N LEU A 4 4.874 5.750 -6.305 1.00 71.20 N ATOM 46 CA LEU A 4 6.084 6.390 -6.810 1.00 74.24 C ATOM 47 C LEU A 4 7.275 6.095 -5.905 1.00 32.25 C ATOM 48 O LEU A 4 8.392 5.891 -6.378 1.00 42.54 O ATOM 49 CB LEU A 4 5.876 7.901 -6.923 1.00 12.11 C ATOM 50 CG LEU A 4 5.317 8.404 -8.254 1.00 40.53 C ATOM 51 CD1 LEU A 4 6.341 8.226 -9.365 1.00 32.24 C ATOM 52 CD2 LEU A 4 4.023 7.680 -8.598 1.00 3.54 C ATOM 0 H LEU A 4 4.351 6.309 -5.631 1.00 71.20 H new ATOM 0 HA LEU A 4 6.294 5.983 -7.799 1.00 74.24 H new ATOM 0 HB2 LEU A 4 5.201 8.215 -6.127 1.00 12.11 H new ATOM 0 HB3 LEU A 4 6.832 8.393 -6.744 1.00 12.11 H new ATOM 0 HG LEU A 4 5.099 9.467 -8.155 1.00 40.53 H new ATOM 0 HD11 LEU A 4 5.925 8.590 -10.305 1.00 32.24 H new ATOM 0 HD12 LEU A 4 7.241 8.791 -9.124 1.00 32.24 H new ATOM 0 HD13 LEU A 4 6.591 7.170 -9.464 1.00 32.24 H new ATOM 0 HD21 LEU A 4 3.640 8.051 -9.549 1.00 3.54 H new ATOM 0 HD22 LEU A 4 4.215 6.610 -8.677 1.00 3.54 H new ATOM 0 HD23 LEU A 4 3.286 7.860 -7.815 1.00 3.54 H new ATOM 64 N ALA A 5 7.027 6.071 -4.599 1.00 2.20 N ATOM 65 CA ALA A 5 8.078 5.797 -3.627 1.00 62.30 C ATOM 66 C ALA A 5 8.380 4.304 -3.552 1.00 20.23 C ATOM 67 O ALA A 5 9.223 3.869 -2.766 1.00 51.23 O ATOM 68 CB ALA A 5 7.682 6.327 -2.257 1.00 74.31 C ATOM 0 H ALA A 5 6.108 6.238 -4.190 1.00 2.20 H new ATOM 0 HA ALA A 5 8.983 6.309 -3.954 1.00 62.30 H new ATOM 0 HB1 ALA A 5 8.476 6.115 -1.541 1.00 74.31 H new ATOM 0 HB2 ALA A 5 7.524 7.404 -2.315 1.00 74.31 H new ATOM 0 HB3 ALA A 5 6.762 5.842 -1.931 1.00 74.31 H new ATOM 74 N CYS A 6 7.686 3.523 -4.373 1.00 22.54 N ATOM 75 CA CYS A 6 7.879 2.078 -4.399 1.00 33.33 C ATOM 76 C CYS A 6 9.337 1.728 -4.680 1.00 3.23 C ATOM 77 O CYS A 6 9.798 0.634 -4.356 1.00 50.24 O ATOM 78 CB CYS A 6 6.977 1.441 -5.458 1.00 40.12 C ATOM 79 SG CYS A 6 7.764 1.258 -7.091 1.00 75.02 S ATOM 0 H CYS A 6 6.985 3.867 -5.029 1.00 22.54 H new ATOM 0 HA CYS A 6 7.612 1.684 -3.419 1.00 33.33 H new ATOM 0 HB2 CYS A 6 6.660 0.459 -5.107 1.00 40.12 H new ATOM 0 HB3 CYS A 6 6.077 2.047 -5.566 1.00 40.12 H new ATOM 84 N GLY A 7 10.059 2.667 -5.284 1.00 63.13 N ATOM 85 CA GLY A 7 11.458 2.440 -5.599 1.00 33.43 C ATOM 86 C GLY A 7 12.359 2.617 -4.393 1.00 62.31 C ATOM 87 O GLY A 7 13.527 2.226 -4.419 1.00 20.22 O ATOM 0 H GLY A 7 9.700 3.581 -5.561 1.00 63.13 H new ATOM 0 HA2 GLY A 7 11.579 1.432 -5.995 1.00 33.43 H new ATOM 0 HA3 GLY A 7 11.767 3.130 -6.384 1.00 33.43 H new ATOM 91 N LEU A 8 11.818 3.209 -3.334 1.00 23.30 N ATOM 92 CA LEU A 8 12.582 3.439 -2.113 1.00 24.23 C ATOM 93 C LEU A 8 12.443 2.261 -1.153 1.00 40.22 C ATOM 94 O LEU A 8 11.984 2.419 -0.023 1.00 11.31 O ATOM 95 CB LEU A 8 12.115 4.726 -1.430 1.00 63.42 C ATOM 96 CG LEU A 8 12.145 5.990 -2.289 1.00 50.04 C ATOM 97 CD1 LEU A 8 11.369 7.111 -1.616 1.00 53.23 C ATOM 98 CD2 LEU A 8 13.580 6.419 -2.558 1.00 22.22 C ATOM 0 H LEU A 8 10.853 3.538 -3.296 1.00 23.30 H new ATOM 0 HA LEU A 8 13.633 3.540 -2.385 1.00 24.23 H new ATOM 0 HB2 LEU A 8 11.095 4.576 -1.075 1.00 63.42 H new ATOM 0 HB3 LEU A 8 12.737 4.893 -0.551 1.00 63.42 H new ATOM 0 HG LEU A 8 11.669 5.768 -3.244 1.00 50.04 H new ATOM 0 HD11 LEU A 8 11.401 8.003 -2.242 1.00 53.23 H new ATOM 0 HD12 LEU A 8 10.333 6.803 -1.476 1.00 53.23 H new ATOM 0 HD13 LEU A 8 11.816 7.332 -0.647 1.00 53.23 H new ATOM 0 HD21 LEU A 8 13.581 7.320 -3.171 1.00 22.22 H new ATOM 0 HD22 LEU A 8 14.082 6.622 -1.612 1.00 22.22 H new ATOM 0 HD23 LEU A 8 14.106 5.622 -3.084 1.00 22.22 H new ATOM 110 N GLY A 9 12.845 1.080 -1.612 1.00 31.40 N ATOM 111 CA GLY A 9 12.759 -0.107 -0.781 1.00 74.12 C ATOM 112 C GLY A 9 11.328 -0.472 -0.438 1.00 11.42 C ATOM 113 O GLY A 9 11.061 -1.038 0.623 1.00 52.43 O ATOM 0 H GLY A 9 13.229 0.924 -2.544 1.00 31.40 H new ATOM 0 HA2 GLY A 9 13.230 -0.943 -1.297 1.00 74.12 H new ATOM 0 HA3 GLY A 9 13.320 0.056 0.139 1.00 74.12 H new ATOM 117 N CYS A 10 10.404 -0.146 -1.336 1.00 1.33 N ATOM 118 CA CYS A 10 8.992 -0.440 -1.122 1.00 43.14 C ATOM 119 C CYS A 10 8.395 -1.146 -2.336 1.00 34.21 C ATOM 120 O CYS A 10 7.835 -0.507 -3.227 1.00 12.51 O ATOM 121 CB CYS A 10 8.219 0.849 -0.836 1.00 72.34 C ATOM 122 SG CYS A 10 6.414 0.625 -0.733 1.00 32.03 S ATOM 0 H CYS A 10 10.608 0.322 -2.219 1.00 1.33 H new ATOM 0 HA CYS A 10 8.910 -1.103 -0.261 1.00 43.14 H new ATOM 0 HB2 CYS A 10 8.576 1.274 0.102 1.00 72.34 H new ATOM 0 HB3 CYS A 10 8.440 1.574 -1.619 1.00 72.34 H new ATOM 127 N HIS A 11 8.517 -2.470 -2.363 1.00 43.44 N ATOM 128 CA HIS A 11 7.989 -3.264 -3.467 1.00 15.42 C ATOM 129 C HIS A 11 7.298 -4.522 -2.949 1.00 5.13 C ATOM 130 O HIS A 11 7.505 -4.949 -1.813 1.00 31.52 O ATOM 131 CB HIS A 11 9.111 -3.644 -4.433 1.00 30.44 C ATOM 132 CG HIS A 11 10.463 -3.696 -3.790 1.00 34.35 C ATOM 133 ND1 HIS A 11 11.388 -2.680 -3.900 1.00 62.22 N ATOM 134 CD2 HIS A 11 11.043 -4.650 -3.023 1.00 54.35 C ATOM 135 CE1 HIS A 11 12.480 -3.007 -3.232 1.00 33.14 C ATOM 136 NE2 HIS A 11 12.296 -4.198 -2.690 1.00 15.52 N ATOM 0 H HIS A 11 8.977 -3.015 -1.633 1.00 43.44 H new ATOM 0 HA HIS A 11 7.254 -2.659 -3.998 1.00 15.42 H new ATOM 0 HB2 HIS A 11 8.888 -4.617 -4.871 1.00 30.44 H new ATOM 0 HB3 HIS A 11 9.134 -2.924 -5.251 1.00 30.44 H new ATOM 0 HD2 HIS A 11 10.602 -5.591 -2.728 1.00 54.35 H new ATOM 0 HE1 HIS A 11 13.371 -2.404 -3.144 1.00 33.14 H new ATOM 0 HE2 HIS A 11 12.975 -4.700 -2.117 1.00 15.52 H new HETATM 144 N HYP A 12 6.458 -5.130 -3.799 1.00 43.35 N HETATM 145 CA HYP A 12 6.204 -4.630 -5.154 1.00 2.42 C HETATM 146 C HYP A 12 5.414 -3.325 -5.151 1.00 62.35 C HETATM 147 O HYP A 12 4.872 -2.918 -4.124 1.00 5.54 O HETATM 148 CB HYP A 12 5.384 -5.750 -5.798 1.00 22.32 C HETATM 149 CG HYP A 12 4.727 -6.443 -4.655 1.00 32.54 C HETATM 150 CD HYP A 12 5.691 -6.352 -3.505 1.00 2.44 C HETATM 151 OD1 HYP A 12 4.544 -7.477 -4.909 1.00 24.35 O HETATM 0 HD23 HYP A 12 6.337 -7.229 -3.452 1.00 2.44 H new HETATM 0 HD22 HYP A 12 5.171 -6.280 -2.550 1.00 2.44 H new HETATM 0 HG HYP A 12 3.768 -5.990 -4.405 1.00 32.54 H new HETATM 0 HB3 HYP A 12 4.647 -5.351 -6.495 1.00 22.32 H new HETATM 0 HB2 HYP A 12 6.020 -6.432 -6.362 1.00 22.32 H new HETATM 0 HA HYP A 12 7.129 -4.402 -5.684 1.00 2.42 H new ATOM 159 N CYS A 13 5.352 -2.675 -6.308 1.00 52.34 N ATOM 160 CA CYS A 13 4.628 -1.416 -6.440 1.00 72.24 C ATOM 161 C CYS A 13 3.172 -1.664 -6.825 1.00 10.12 C ATOM 162 O CYS A 13 2.866 -2.669 -7.479 1.00 31.25 O ATOM 163 CB CYS A 13 5.299 -0.525 -7.488 1.00 32.23 C ATOM 164 SG CYS A 13 7.110 -0.705 -7.566 1.00 51.33 S ATOM 0 H CYS A 13 5.794 -2.999 -7.168 1.00 52.34 H new ATOM 0 HA CYS A 13 4.650 -0.910 -5.475 1.00 72.24 H new ATOM 0 HB2 CYS A 13 4.879 -0.755 -8.467 1.00 32.23 H new ATOM 0 HB3 CYS A 13 5.057 0.516 -7.273 1.00 32.23 H new ATOM 169 N CYS A 14 2.296 -0.753 -6.419 1.00 42.42 N ATOM 170 CA CYS A 14 0.866 -0.887 -6.702 1.00 2.15 C ATOM 171 C CYS A 14 0.546 -0.146 -8.008 1.00 41.42 C ATOM 172 O CYS A 14 0.927 1.012 -8.200 1.00 1.01 O ATOM 173 CB CYS A 14 0.065 -0.283 -5.542 1.00 22.14 C ATOM 174 SG CYS A 14 -0.371 -1.482 -4.224 1.00 0.50 S ATOM 0 H CYS A 14 2.546 0.085 -5.894 1.00 42.42 H new ATOM 0 HA CYS A 14 0.599 -1.938 -6.810 1.00 2.15 H new ATOM 0 HB2 CYS A 14 0.642 0.530 -5.101 1.00 22.14 H new ATOM 0 HB3 CYS A 14 -0.852 0.154 -5.937 1.00 22.14 H new HETATM 179 N NH2 A 15 -0.175 -0.840 -8.883 1.00 1.51 N TER 182 NH2 A 15