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= 0.048 (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 1.657 -0.312 0.470 1.00 62.14 N ATOM 2 CA CYS A 1 2.342 -0.268 -0.817 1.00 32.31 C ATOM 3 C CYS A 1 2.528 1.172 -1.285 1.00 4.10 C ATOM 4 O CYS A 1 1.729 2.051 -0.960 1.00 60.32 O ATOM 5 CB CYS A 1 1.555 -1.059 -1.864 1.00 52.42 C ATOM 6 SG CYS A 1 0.012 -0.252 -2.400 1.00 11.41 S ATOM 0 H1 CYS A 1 2.334 -0.572 1.215 1.00 62.14 H new ATOM 0 H2 CYS A 1 1.253 0.623 0.680 1.00 62.14 H new ATOM 0 H3 CYS A 1 0.895 -1.018 0.433 1.00 62.14 H new ATOM 0 HA CYS A 1 3.326 -0.721 -0.693 1.00 32.31 H new ATOM 0 HB2 CYS A 1 2.190 -1.220 -2.735 1.00 52.42 H new ATOM 0 HB3 CYS A 1 1.316 -2.042 -1.458 1.00 52.42 H new ATOM 11 N CYS A 2 3.589 1.407 -2.050 1.00 61.11 N ATOM 12 CA CYS A 2 3.882 2.739 -2.564 1.00 3.44 C ATOM 13 C CYS A 2 3.761 2.775 -4.084 1.00 54.33 C ATOM 14 O CYS A 2 4.003 1.776 -4.760 1.00 64.45 O ATOM 15 CB CYS A 2 5.288 3.173 -2.143 1.00 70.11 C ATOM 16 SG CYS A 2 5.762 2.636 -0.468 1.00 15.41 S ATOM 0 H CYS A 2 4.261 0.691 -2.328 1.00 61.11 H new ATOM 0 HA CYS A 2 3.153 3.432 -2.143 1.00 3.44 H new ATOM 0 HB2 CYS A 2 6.009 2.776 -2.858 1.00 70.11 H new ATOM 0 HB3 CYS A 2 5.352 4.260 -2.196 1.00 70.11 H new ATOM 21 N ARG A 3 3.383 3.934 -4.615 1.00 24.10 N ATOM 22 CA ARG A 3 3.229 4.100 -6.055 1.00 54.31 C ATOM 23 C ARG A 3 4.515 4.629 -6.683 1.00 11.23 C ATOM 24 O ARG A 3 5.138 3.958 -7.507 1.00 10.24 O ATOM 25 CB ARG A 3 2.071 5.053 -6.358 1.00 41.53 C ATOM 26 CG ARG A 3 0.711 4.506 -5.959 1.00 34.11 C ATOM 27 CD ARG A 3 -0.150 4.211 -7.177 1.00 75.40 C ATOM 28 NE ARG A 3 -0.894 5.387 -7.620 1.00 33.13 N ATOM 29 CZ ARG A 3 -1.705 5.391 -8.672 1.00 33.43 C ATOM 30 NH1 ARG A 3 -1.876 4.286 -9.385 1.00 14.11 N ATOM 31 NH2 ARG A 3 -2.348 6.501 -9.012 1.00 23.31 N ATOM 0 H ARG A 3 3.178 4.771 -4.069 1.00 24.10 H new ATOM 0 HA ARG A 3 3.010 3.123 -6.487 1.00 54.31 H new ATOM 0 HB2 ARG A 3 2.241 5.995 -5.837 1.00 41.53 H new ATOM 0 HB3 ARG A 3 2.065 5.276 -7.425 1.00 41.53 H new ATOM 0 HG2 ARG A 3 0.841 3.595 -5.375 1.00 34.11 H new ATOM 0 HG3 ARG A 3 0.202 5.226 -5.318 1.00 34.11 H new ATOM 0 HD2 ARG A 3 0.482 3.855 -7.990 1.00 75.40 H new ATOM 0 HD3 ARG A 3 -0.848 3.408 -6.941 1.00 75.40 H new ATOM 0 HE ARG A 3 -0.785 6.253 -7.092 1.00 33.13 H new ATOM 0 HH11 ARG A 3 -1.384 3.431 -9.126 1.00 14.11 H new ATOM 0 HH12 ARG A 3 -2.499 4.291 -10.192 1.00 14.11 H new ATOM 0 HH21 ARG A 3 -2.220 7.352 -8.465 1.00 23.31 H new ATOM 0 HH22 ARG A 3 -2.970 6.503 -9.820 1.00 23.31 H new ATOM 45 N LEU A 4 4.907 5.836 -6.288 1.00 73.34 N ATOM 46 CA LEU A 4 6.119 6.456 -6.812 1.00 72.33 C ATOM 47 C LEU A 4 7.318 6.144 -5.923 1.00 1.23 C ATOM 48 O LEU A 4 8.425 5.922 -6.412 1.00 3.52 O ATOM 49 CB LEU A 4 5.933 7.970 -6.925 1.00 71.23 C ATOM 50 CG LEU A 4 5.275 8.471 -8.212 1.00 3.24 C ATOM 51 CD1 LEU A 4 6.188 8.234 -9.405 1.00 34.10 C ATOM 52 CD2 LEU A 4 3.930 7.792 -8.423 1.00 22.33 C ATOM 0 H LEU A 4 4.403 6.404 -5.607 1.00 73.34 H new ATOM 0 HA LEU A 4 6.309 6.045 -7.803 1.00 72.33 H new ATOM 0 HB2 LEU A 4 5.333 8.306 -6.079 1.00 71.23 H new ATOM 0 HB3 LEU A 4 6.910 8.444 -6.832 1.00 71.23 H new ATOM 0 HG LEU A 4 5.106 9.544 -8.118 1.00 3.24 H new ATOM 0 HD11 LEU A 4 5.704 8.597 -10.312 1.00 34.10 H new ATOM 0 HD12 LEU A 4 7.127 8.768 -9.257 1.00 34.10 H new ATOM 0 HD13 LEU A 4 6.389 7.167 -9.503 1.00 34.10 H new ATOM 0 HD21 LEU A 4 3.477 8.161 -9.343 1.00 22.33 H new ATOM 0 HD22 LEU A 4 4.074 6.714 -8.496 1.00 22.33 H new ATOM 0 HD23 LEU A 4 3.274 8.014 -7.581 1.00 22.33 H new ATOM 64 N ALA A 5 7.089 6.127 -4.614 1.00 13.23 N ATOM 65 CA ALA A 5 8.149 5.838 -3.656 1.00 50.41 C ATOM 66 C ALA A 5 8.429 4.341 -3.582 1.00 13.24 C ATOM 67 O ALA A 5 9.276 3.895 -2.807 1.00 52.21 O ATOM 68 CB ALA A 5 7.780 6.377 -2.282 1.00 2.41 C ATOM 0 H ALA A 5 6.178 6.310 -4.193 1.00 13.23 H new ATOM 0 HA ALA A 5 9.058 6.334 -3.996 1.00 50.41 H new ATOM 0 HB1 ALA A 5 8.581 6.154 -1.577 1.00 2.41 H new ATOM 0 HB2 ALA A 5 7.638 7.456 -2.341 1.00 2.41 H new ATOM 0 HB3 ALA A 5 6.857 5.908 -1.943 1.00 2.41 H new ATOM 74 N CYS A 6 7.711 3.569 -4.391 1.00 3.12 N ATOM 75 CA CYS A 6 7.881 2.121 -4.416 1.00 51.33 C ATOM 76 C CYS A 6 9.330 1.749 -4.717 1.00 33.40 C ATOM 77 O CYS A 6 9.778 0.648 -4.398 1.00 11.34 O ATOM 78 CB CYS A 6 6.955 1.497 -5.461 1.00 74.45 C ATOM 79 SG CYS A 6 7.715 1.298 -7.105 1.00 31.11 S ATOM 0 H CYS A 6 7.006 3.922 -5.038 1.00 3.12 H new ATOM 0 HA CYS A 6 7.622 1.732 -3.431 1.00 51.33 H new ATOM 0 HB2 CYS A 6 6.627 0.521 -5.104 1.00 74.45 H new ATOM 0 HB3 CYS A 6 6.064 2.117 -5.557 1.00 74.45 H new ATOM 84 N GLY A 7 10.058 2.675 -5.334 1.00 34.21 N ATOM 85 CA GLY A 7 11.448 2.425 -5.667 1.00 53.14 C ATOM 86 C GLY A 7 12.369 2.591 -4.475 1.00 72.30 C ATOM 87 O GLY A 7 13.530 2.182 -4.516 1.00 70.43 O ATOM 0 H GLY A 7 9.710 3.593 -5.609 1.00 34.21 H new ATOM 0 HA2 GLY A 7 11.548 1.414 -6.061 1.00 53.14 H new ATOM 0 HA3 GLY A 7 11.757 3.107 -6.459 1.00 53.14 H new ATOM 91 N LEU A 8 11.852 3.193 -3.410 1.00 3.42 N ATOM 92 CA LEU A 8 12.637 3.414 -2.200 1.00 41.10 C ATOM 93 C LEU A 8 12.493 2.241 -1.236 1.00 30.11 C ATOM 94 O LEU A 8 12.052 2.409 -0.100 1.00 24.54 O ATOM 95 CB LEU A 8 12.200 4.709 -1.514 1.00 14.50 C ATOM 96 CG LEU A 8 12.651 6.009 -2.182 1.00 70.54 C ATOM 97 CD1 LEU A 8 11.804 7.177 -1.703 1.00 42.55 C ATOM 98 CD2 LEU A 8 14.125 6.267 -1.906 1.00 31.44 C ATOM 0 H LEU A 8 10.893 3.537 -3.359 1.00 3.42 H new ATOM 0 HA LEU A 8 13.685 3.498 -2.487 1.00 41.10 H new ATOM 0 HB2 LEU A 8 11.112 4.714 -1.452 1.00 14.50 H new ATOM 0 HB3 LEU A 8 12.577 4.700 -0.491 1.00 14.50 H new ATOM 0 HG LEU A 8 12.516 5.907 -3.259 1.00 70.54 H new ATOM 0 HD11 LEU A 8 12.140 8.093 -2.189 1.00 42.55 H new ATOM 0 HD12 LEU A 8 10.759 6.995 -1.953 1.00 42.55 H new ATOM 0 HD13 LEU A 8 11.906 7.281 -0.623 1.00 42.55 H new ATOM 0 HD21 LEU A 8 14.428 7.196 -2.389 1.00 31.44 H new ATOM 0 HD22 LEU A 8 14.285 6.348 -0.831 1.00 31.44 H new ATOM 0 HD23 LEU A 8 14.719 5.442 -2.300 1.00 31.44 H new ATOM 110 N GLY A 9 12.870 1.052 -1.698 1.00 10.35 N ATOM 111 CA GLY A 9 12.777 -0.131 -0.863 1.00 20.22 C ATOM 112 C GLY A 9 11.346 -0.473 -0.498 1.00 52.24 C ATOM 113 O GLY A 9 11.085 -1.032 0.567 1.00 21.21 O ATOM 0 H GLY A 9 13.238 0.888 -2.635 1.00 10.35 H new ATOM 0 HA2 GLY A 9 13.227 -0.976 -1.384 1.00 20.22 H new ATOM 0 HA3 GLY A 9 13.354 0.025 0.049 1.00 20.22 H new ATOM 117 N CYS A 10 10.415 -0.134 -1.384 1.00 33.50 N ATOM 118 CA CYS A 10 9.002 -0.406 -1.150 1.00 74.32 C ATOM 119 C CYS A 10 8.376 -1.106 -2.354 1.00 11.25 C ATOM 120 O CYS A 10 7.814 -0.459 -3.238 1.00 35.40 O ATOM 121 CB CYS A 10 8.252 0.895 -0.856 1.00 62.32 C ATOM 122 SG CYS A 10 6.446 0.699 -0.726 1.00 53.35 S ATOM 0 H CYS A 10 10.614 0.330 -2.271 1.00 33.50 H new ATOM 0 HA CYS A 10 8.923 -1.066 -0.286 1.00 74.32 H new ATOM 0 HB2 CYS A 10 8.629 1.316 0.076 1.00 62.32 H new ATOM 0 HB3 CYS A 10 8.473 1.615 -1.644 1.00 62.32 H new ATOM 127 N HIS A 11 8.478 -2.431 -2.380 1.00 12.13 N ATOM 128 CA HIS A 11 7.921 -3.219 -3.474 1.00 23.03 C ATOM 129 C HIS A 11 7.219 -4.465 -2.943 1.00 62.41 C ATOM 130 O HIS A 11 7.435 -4.894 -1.809 1.00 41.22 O ATOM 131 CB HIS A 11 9.024 -3.619 -4.454 1.00 71.14 C ATOM 132 CG HIS A 11 10.384 -3.691 -3.830 1.00 54.43 C ATOM 133 ND1 HIS A 11 11.324 -2.690 -3.958 1.00 14.15 N ATOM 134 CD2 HIS A 11 10.959 -4.651 -3.069 1.00 50.24 C ATOM 135 CE1 HIS A 11 12.419 -3.032 -3.303 1.00 61.23 C ATOM 136 NE2 HIS A 11 12.224 -4.218 -2.755 1.00 14.21 N ATOM 0 H HIS A 11 8.941 -2.981 -1.657 1.00 12.13 H new ATOM 0 HA HIS A 11 7.187 -2.605 -3.996 1.00 23.03 H new ATOM 0 HB2 HIS A 11 8.780 -4.589 -4.886 1.00 71.14 H new ATOM 0 HB3 HIS A 11 9.047 -2.902 -5.274 1.00 71.14 H new ATOM 0 HD2 HIS A 11 10.507 -5.584 -2.765 1.00 50.24 H new ATOM 0 HE1 HIS A 11 13.321 -2.442 -3.228 1.00 61.23 H new ATOM 0 HE2 HIS A 11 12.903 -4.729 -2.190 1.00 14.21 H new HETATM 144 N HYP A 12 6.358 -5.062 -3.781 1.00 12.25 N HETATM 145 CA HYP A 12 6.092 -4.561 -5.132 1.00 44.43 C HETATM 146 C HYP A 12 5.323 -3.244 -5.122 1.00 33.33 C HETATM 147 O HYP A 12 4.802 -2.826 -4.087 1.00 70.02 O HETATM 148 CB HYP A 12 5.246 -5.670 -5.762 1.00 1.10 C HETATM 149 CG HYP A 12 4.594 -6.350 -4.608 1.00 63.41 C HETATM 150 CD HYP A 12 5.576 -6.271 -3.472 1.00 62.10 C HETATM 151 OD1 HYP A 12 4.392 -7.382 -4.857 1.00 44.21 O HETATM 0 HD23 HYP A 12 6.208 -7.158 -3.425 1.00 62.10 H new HETATM 0 HD22 HYP A 12 5.071 -6.188 -2.509 1.00 62.10 H new HETATM 0 HG HYP A 12 3.645 -5.882 -4.346 1.00 63.41 H new HETATM 0 HB3 HYP A 12 4.506 -5.261 -6.450 1.00 1.10 H new HETATM 0 HB2 HYP A 12 5.864 -6.363 -6.333 1.00 1.10 H new HETATM 0 HA HYP A 12 7.012 -4.348 -5.676 1.00 44.43 H new ATOM 159 N CYS A 13 5.254 -2.595 -6.279 1.00 71.21 N ATOM 160 CA CYS A 13 4.548 -1.326 -6.404 1.00 13.12 C ATOM 161 C CYS A 13 3.083 -1.552 -6.767 1.00 51.21 C ATOM 162 O CYS A 13 2.752 -2.554 -7.414 1.00 42.42 O ATOM 163 CB CYS A 13 5.217 -0.448 -7.462 1.00 45.45 C ATOM 164 SG CYS A 13 7.024 -0.655 -7.566 1.00 63.33 S ATOM 0 H CYS A 13 5.679 -2.928 -7.145 1.00 71.21 H new ATOM 0 HA CYS A 13 4.591 -0.819 -5.440 1.00 13.12 H new ATOM 0 HB2 CYS A 13 4.780 -0.673 -8.435 1.00 45.45 H new ATOM 0 HB3 CYS A 13 4.994 0.597 -7.246 1.00 45.45 H new ATOM 169 N CYS A 14 2.227 -0.626 -6.351 1.00 62.32 N ATOM 170 CA CYS A 14 0.791 -0.739 -6.613 1.00 23.00 C ATOM 171 C CYS A 14 0.464 0.004 -7.917 1.00 4.21 C ATOM 172 O CYS A 14 0.860 1.155 -8.117 1.00 4.44 O ATOM 173 CB CYS A 14 0.016 -0.120 -5.443 1.00 63.44 C ATOM 174 SG CYS A 14 -0.420 -1.309 -4.117 1.00 3.02 S ATOM 0 H CYS A 14 2.498 0.210 -5.833 1.00 62.32 H new ATOM 0 HA CYS A 14 0.506 -1.786 -6.714 1.00 23.00 H new ATOM 0 HB2 CYS A 14 0.612 0.685 -5.012 1.00 63.44 H new ATOM 0 HB3 CYS A 14 -0.899 0.331 -5.826 1.00 63.44 H new HETATM 179 N NH2 A 15 -0.280 -0.680 -8.780 1.00 24.45 N TER 182 NH2 A 15