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+ -111:sc= 0.0399 (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 1.500 -0.077 0.225 1.00 4.03 N ATOM 2 CA CYS A 1 2.232 -0.068 -1.036 1.00 1.34 C ATOM 3 C CYS A 1 2.470 1.361 -1.516 1.00 52.10 C ATOM 4 O CYS A 1 1.680 2.263 -1.233 1.00 24.32 O ATOM 5 CB CYS A 1 1.465 -0.854 -2.100 1.00 61.43 C ATOM 6 SG CYS A 1 -0.038 -0.020 -2.703 1.00 44.52 S ATOM 0 H1 CYS A 1 2.126 -0.408 0.987 1.00 4.03 H new ATOM 0 H2 CYS A 1 1.169 0.885 0.441 1.00 4.03 H new ATOM 0 H3 CYS A 1 0.682 -0.715 0.147 1.00 4.03 H new ATOM 0 HA CYS A 1 3.199 -0.543 -0.870 1.00 1.34 H new ATOM 0 HB2 CYS A 1 2.127 -1.042 -2.945 1.00 61.43 H new ATOM 0 HB3 CYS A 1 1.189 -1.825 -1.690 1.00 61.43 H new ATOM 11 N CYS A 2 3.563 1.560 -2.245 1.00 11.11 N ATOM 12 CA CYS A 2 3.906 2.878 -2.765 1.00 63.12 C ATOM 13 C CYS A 2 3.841 2.895 -4.290 1.00 30.33 C ATOM 14 O CYS A 2 4.084 1.880 -4.943 1.00 22.21 O ATOM 15 CB CYS A 2 5.306 3.285 -2.299 1.00 74.43 C ATOM 16 SG CYS A 2 5.705 2.761 -0.601 1.00 0.33 S ATOM 0 H CYS A 2 4.227 0.825 -2.489 1.00 11.11 H new ATOM 0 HA CYS A 2 3.180 3.593 -2.380 1.00 63.12 H new ATOM 0 HB2 CYS A 2 6.042 2.860 -2.981 1.00 74.43 H new ATOM 0 HB3 CYS A 2 5.398 4.369 -2.365 1.00 74.43 H new ATOM 21 N ARG A 3 3.511 4.054 -4.850 1.00 3.04 N ATOM 22 CA ARG A 3 3.413 4.203 -6.297 1.00 10.25 C ATOM 23 C ARG A 3 4.734 4.693 -6.884 1.00 34.25 C ATOM 24 O ARG A 3 5.370 3.996 -7.675 1.00 21.32 O ATOM 25 CB ARG A 3 2.290 5.179 -6.655 1.00 24.30 C ATOM 26 CG ARG A 3 0.898 4.613 -6.431 1.00 15.32 C ATOM 27 CD ARG A 3 -0.010 4.880 -7.621 1.00 53.22 C ATOM 28 NE ARG A 3 -1.155 3.974 -7.650 1.00 52.05 N ATOM 29 CZ ARG A 3 -2.229 4.122 -6.883 1.00 32.33 C ATOM 30 NH1 ARG A 3 -2.305 5.134 -6.030 1.00 43.54 N ATOM 31 NH2 ARG A 3 -3.231 3.255 -6.967 1.00 43.41 N ATOM 0 H ARG A 3 3.307 4.904 -4.324 1.00 3.04 H new ATOM 0 HA ARG A 3 3.186 3.226 -6.724 1.00 10.25 H new ATOM 0 HB2 ARG A 3 2.405 6.085 -6.061 1.00 24.30 H new ATOM 0 HB3 ARG A 3 2.391 5.469 -7.701 1.00 24.30 H new ATOM 0 HG2 ARG A 3 0.964 3.539 -6.256 1.00 15.32 H new ATOM 0 HG3 ARG A 3 0.464 5.055 -5.534 1.00 15.32 H new ATOM 0 HD2 ARG A 3 -0.364 5.910 -7.583 1.00 53.22 H new ATOM 0 HD3 ARG A 3 0.561 4.773 -8.544 1.00 53.22 H new ATOM 0 HE ARG A 3 -1.128 3.184 -8.295 1.00 52.05 H new ATOM 0 HH11 ARG A 3 -1.537 5.802 -5.961 1.00 43.54 H new ATOM 0 HH12 ARG A 3 -3.131 5.245 -5.442 1.00 43.54 H new ATOM 0 HH21 ARG A 3 -3.176 2.474 -7.621 1.00 43.41 H new ATOM 0 HH22 ARG A 3 -4.055 3.370 -6.377 1.00 43.41 H new ATOM 45 N LEU A 4 5.139 5.895 -6.491 1.00 45.45 N ATOM 46 CA LEU A 4 6.384 6.479 -6.979 1.00 3.32 C ATOM 47 C LEU A 4 7.543 6.153 -6.042 1.00 34.34 C ATOM 48 O LEU A 4 8.661 5.898 -6.487 1.00 3.14 O ATOM 49 CB LEU A 4 6.239 7.996 -7.119 1.00 71.41 C ATOM 50 CG LEU A 4 5.730 8.499 -8.470 1.00 63.15 C ATOM 51 CD1 LEU A 4 6.679 8.086 -9.585 1.00 73.42 C ATOM 52 CD2 LEU A 4 4.327 7.976 -8.740 1.00 51.25 C ATOM 0 H LEU A 4 4.624 6.484 -5.836 1.00 45.45 H new ATOM 0 HA LEU A 4 6.599 6.048 -7.957 1.00 3.32 H new ATOM 0 HB2 LEU A 4 5.560 8.349 -6.343 1.00 71.41 H new ATOM 0 HB3 LEU A 4 7.209 8.453 -6.926 1.00 71.41 H new ATOM 0 HG LEU A 4 5.690 9.588 -8.439 1.00 63.15 H new ATOM 0 HD11 LEU A 4 6.301 8.453 -10.539 1.00 73.42 H new ATOM 0 HD12 LEU A 4 7.666 8.510 -9.399 1.00 73.42 H new ATOM 0 HD13 LEU A 4 6.752 6.999 -9.617 1.00 73.42 H new ATOM 0 HD21 LEU A 4 3.981 8.344 -9.706 1.00 51.25 H new ATOM 0 HD22 LEU A 4 4.341 6.886 -8.751 1.00 51.25 H new ATOM 0 HD23 LEU A 4 3.653 8.322 -7.957 1.00 51.25 H new ATOM 64 N ALA A 5 7.265 6.160 -4.742 1.00 24.02 N ATOM 65 CA ALA A 5 8.283 5.860 -3.742 1.00 51.41 C ATOM 66 C ALA A 5 8.524 4.358 -3.637 1.00 52.31 C ATOM 67 O ALA A 5 9.331 3.904 -2.826 1.00 63.20 O ATOM 68 CB ALA A 5 7.877 6.428 -2.390 1.00 22.42 C ATOM 0 H ALA A 5 6.344 6.370 -4.357 1.00 24.02 H new ATOM 0 HA ALA A 5 9.215 6.329 -4.056 1.00 51.41 H new ATOM 0 HB1 ALA A 5 8.646 6.197 -1.653 1.00 22.42 H new ATOM 0 HB2 ALA A 5 7.763 7.509 -2.469 1.00 22.42 H new ATOM 0 HB3 ALA A 5 6.931 5.985 -2.079 1.00 22.42 H new ATOM 74 N CYS A 6 7.818 3.592 -4.462 1.00 21.55 N ATOM 75 CA CYS A 6 7.954 2.140 -4.461 1.00 71.01 C ATOM 76 C CYS A 6 9.403 1.729 -4.703 1.00 45.24 C ATOM 77 O CYS A 6 9.813 0.623 -4.353 1.00 3.40 O ATOM 78 CB CYS A 6 7.052 1.522 -5.531 1.00 54.11 C ATOM 79 SG CYS A 6 7.866 1.282 -7.143 1.00 3.03 S ATOM 0 H CYS A 6 7.146 3.952 -5.140 1.00 21.55 H new ATOM 0 HA CYS A 6 7.649 1.772 -3.481 1.00 71.01 H new ATOM 0 HB2 CYS A 6 6.689 0.559 -5.173 1.00 54.11 H new ATOM 0 HB3 CYS A 6 6.179 2.161 -5.668 1.00 54.11 H new ATOM 84 N GLY A 7 10.175 2.629 -5.306 1.00 2.25 N ATOM 85 CA GLY A 7 11.570 2.342 -5.584 1.00 42.34 C ATOM 86 C GLY A 7 12.451 2.504 -4.361 1.00 60.54 C ATOM 87 O GLY A 7 13.603 2.067 -4.354 1.00 72.14 O ATOM 0 H GLY A 7 9.859 3.551 -5.607 1.00 2.25 H new ATOM 0 HA2 GLY A 7 11.660 1.323 -5.960 1.00 42.34 H new ATOM 0 HA3 GLY A 7 11.924 3.005 -6.373 1.00 42.34 H new ATOM 91 N LEU A 8 11.911 3.133 -3.324 1.00 54.41 N ATOM 92 CA LEU A 8 12.656 3.353 -2.089 1.00 51.24 C ATOM 93 C LEU A 8 12.449 2.198 -1.115 1.00 72.34 C ATOM 94 O LEU A 8 11.971 2.392 0.002 1.00 64.04 O ATOM 95 CB LEU A 8 12.225 4.668 -1.438 1.00 12.25 C ATOM 96 CG LEU A 8 12.826 5.941 -2.033 1.00 44.53 C ATOM 97 CD1 LEU A 8 11.956 6.464 -3.165 1.00 54.31 C ATOM 98 CD2 LEU A 8 13.000 7.003 -0.957 1.00 50.42 C ATOM 0 H LEU A 8 10.959 3.500 -3.313 1.00 54.41 H new ATOM 0 HA LEU A 8 13.716 3.408 -2.338 1.00 51.24 H new ATOM 0 HB2 LEU A 8 11.139 4.741 -1.498 1.00 12.25 H new ATOM 0 HB3 LEU A 8 12.484 4.628 -0.380 1.00 12.25 H new ATOM 0 HG LEU A 8 13.808 5.700 -2.439 1.00 44.53 H new ATOM 0 HD11 LEU A 8 12.400 7.371 -3.576 1.00 54.31 H new ATOM 0 HD12 LEU A 8 11.884 5.708 -3.947 1.00 54.31 H new ATOM 0 HD13 LEU A 8 10.960 6.688 -2.784 1.00 54.31 H new ATOM 0 HD21 LEU A 8 13.429 7.902 -1.399 1.00 50.42 H new ATOM 0 HD22 LEU A 8 12.030 7.241 -0.520 1.00 50.42 H new ATOM 0 HD23 LEU A 8 13.666 6.628 -0.180 1.00 50.42 H new ATOM 110 N GLY A 9 12.814 0.994 -1.547 1.00 12.03 N ATOM 111 CA GLY A 9 12.662 -0.175 -0.700 1.00 3.20 C ATOM 112 C GLY A 9 11.211 -0.478 -0.384 1.00 1.52 C ATOM 113 O GLY A 9 10.898 -1.015 0.679 1.00 64.31 O ATOM 0 H GLY A 9 13.212 0.808 -2.468 1.00 12.03 H new ATOM 0 HA2 GLY A 9 13.111 -1.037 -1.193 1.00 3.20 H new ATOM 0 HA3 GLY A 9 13.208 -0.019 0.230 1.00 3.20 H new ATOM 117 N CYS A 10 10.321 -0.130 -1.308 1.00 21.45 N ATOM 118 CA CYS A 10 8.894 -0.366 -1.122 1.00 44.22 C ATOM 119 C CYS A 10 8.296 -1.068 -2.338 1.00 44.20 C ATOM 120 O CYS A 10 7.782 -0.421 -3.251 1.00 62.23 O ATOM 121 CB CYS A 10 8.166 0.957 -0.874 1.00 21.54 C ATOM 122 SG CYS A 10 6.352 0.805 -0.808 1.00 11.22 S ATOM 0 H CYS A 10 10.563 0.316 -2.193 1.00 21.45 H new ATOM 0 HA CYS A 10 8.767 -1.012 -0.253 1.00 44.22 H new ATOM 0 HB2 CYS A 10 8.519 1.383 0.065 1.00 21.54 H new ATOM 0 HB3 CYS A 10 8.433 1.660 -1.663 1.00 21.54 H new ATOM 127 N HIS A 11 8.367 -2.395 -2.342 1.00 64.24 N ATOM 128 CA HIS A 11 7.832 -3.186 -3.445 1.00 45.22 C ATOM 129 C HIS A 11 7.082 -4.408 -2.924 1.00 10.51 C ATOM 130 O HIS A 11 7.246 -4.824 -1.777 1.00 61.41 O ATOM 131 CB HIS A 11 8.960 -3.626 -4.379 1.00 42.32 C ATOM 132 CG HIS A 11 10.294 -3.720 -3.705 1.00 1.03 C ATOM 133 ND1 HIS A 11 11.261 -2.742 -3.809 1.00 61.41 N ATOM 134 CD2 HIS A 11 10.819 -4.683 -2.912 1.00 21.14 C ATOM 135 CE1 HIS A 11 12.324 -3.101 -3.111 1.00 13.00 C ATOM 136 NE2 HIS A 11 12.081 -4.275 -2.556 1.00 40.20 N ATOM 0 H HIS A 11 8.790 -2.945 -1.594 1.00 64.24 H new ATOM 0 HA HIS A 11 7.132 -2.562 -4.001 1.00 45.22 H new ATOM 0 HB2 HIS A 11 8.709 -4.597 -4.806 1.00 42.32 H new ATOM 0 HB3 HIS A 11 9.030 -2.922 -5.208 1.00 42.32 H new ATOM 0 HD2 HIS A 11 10.335 -5.602 -2.614 1.00 21.14 H new ATOM 0 HE1 HIS A 11 13.236 -2.532 -3.011 1.00 13.00 H new ATOM 0 HE2 HIS A 11 12.726 -4.794 -1.960 1.00 40.20 H new HETATM 144 N HYP A 12 6.238 -4.996 -3.784 1.00 54.32 N HETATM 145 CA HYP A 12 6.034 -4.508 -5.152 1.00 33.15 C HETATM 146 C HYP A 12 5.296 -3.174 -5.187 1.00 72.22 C HETATM 147 O HYP A 12 4.748 -2.729 -4.178 1.00 51.14 O HETATM 148 CB HYP A 12 5.185 -5.606 -5.797 1.00 33.32 C HETATM 149 CG HYP A 12 4.475 -6.255 -4.659 1.00 2.45 C HETATM 150 CD HYP A 12 5.417 -6.182 -3.488 1.00 54.23 C HETATM 151 OD1 HYP A 12 4.258 -7.284 -4.901 1.00 31.54 O HETATM 0 HD23 HYP A 12 6.026 -7.082 -3.406 1.00 54.23 H new HETATM 0 HD22 HYP A 12 4.879 -6.074 -2.546 1.00 54.23 H new HETATM 0 HG HYP A 12 3.528 -5.762 -4.439 1.00 2.45 H new HETATM 0 HB3 HYP A 12 4.481 -5.190 -6.517 1.00 33.32 H new HETATM 0 HB2 HYP A 12 5.806 -6.322 -6.336 1.00 33.32 H new HETATM 0 HA HYP A 12 6.978 -4.324 -5.665 1.00 33.15 H new ATOM 159 N CYS A 13 5.285 -2.540 -6.355 1.00 72.51 N ATOM 160 CA CYS A 13 4.614 -1.257 -6.523 1.00 42.10 C ATOM 161 C CYS A 13 3.159 -1.454 -6.937 1.00 14.23 C ATOM 162 O CYS A 13 2.828 -2.457 -7.582 1.00 12.13 O ATOM 163 CB CYS A 13 5.343 -0.410 -7.568 1.00 52.12 C ATOM 164 SG CYS A 13 7.147 -0.661 -7.603 1.00 32.25 S ATOM 0 H CYS A 13 5.734 -2.895 -7.200 1.00 72.51 H new ATOM 0 HA CYS A 13 4.633 -0.737 -5.565 1.00 42.10 H new ATOM 0 HB2 CYS A 13 4.936 -0.638 -8.553 1.00 52.12 H new ATOM 0 HB3 CYS A 13 5.137 0.643 -7.374 1.00 52.12 H new ATOM 169 N CYS A 14 2.311 -0.503 -6.565 1.00 53.53 N ATOM 170 CA CYS A 14 0.883 -0.585 -6.878 1.00 60.41 C ATOM 171 C CYS A 14 0.622 0.147 -8.203 1.00 35.31 C ATOM 172 O CYS A 14 1.052 1.285 -8.403 1.00 50.34 O ATOM 173 CB CYS A 14 0.081 0.068 -5.746 1.00 71.21 C ATOM 174 SG CYS A 14 -0.431 -1.091 -4.421 1.00 33.24 S ATOM 0 H CYS A 14 2.583 0.333 -6.048 1.00 53.53 H new ATOM 0 HA CYS A 14 0.576 -1.626 -6.975 1.00 60.41 H new ATOM 0 HB2 CYS A 14 0.680 0.865 -5.305 1.00 71.21 H new ATOM 0 HB3 CYS A 14 -0.809 0.535 -6.169 1.00 71.21 H new HETATM 179 N NH2 A 15 -0.107 -0.533 -9.083 1.00 44.41 N TER 182 NH2 A 15