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= 0.0436 (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 1.610 -0.358 0.318 1.00 11.20 N ATOM 2 CA CYS A 1 2.326 -0.339 -0.951 1.00 64.25 C ATOM 3 C CYS A 1 2.517 1.091 -1.447 1.00 41.35 C ATOM 4 O CYS A 1 1.705 1.972 -1.163 1.00 42.30 O ATOM 5 CB CYS A 1 1.570 -1.158 -2.000 1.00 2.41 C ATOM 6 SG CYS A 1 0.037 -0.372 -2.592 1.00 60.13 S ATOM 0 H1 CYS A 1 2.258 -0.647 1.078 1.00 11.20 H new ATOM 0 H2 CYS A 1 1.239 0.592 0.522 1.00 11.20 H new ATOM 0 H3 CYS A 1 0.820 -1.033 0.261 1.00 11.20 H new ATOM 0 HA CYS A 1 3.308 -0.784 -0.792 1.00 64.25 H new ATOM 0 HB2 CYS A 1 2.228 -1.334 -2.851 1.00 2.41 H new ATOM 0 HB3 CYS A 1 1.326 -2.133 -1.578 1.00 2.41 H new ATOM 11 N CYS A 2 3.595 1.315 -2.191 1.00 25.10 N ATOM 12 CA CYS A 2 3.894 2.637 -2.727 1.00 45.22 C ATOM 13 C CYS A 2 3.811 2.638 -4.251 1.00 33.01 C ATOM 14 O CYS A 2 4.076 1.625 -4.898 1.00 33.41 O ATOM 15 CB CYS A 2 5.287 3.088 -2.282 1.00 11.21 C ATOM 16 SG CYS A 2 5.721 2.592 -0.584 1.00 3.34 S ATOM 0 H CYS A 2 4.277 0.597 -2.436 1.00 25.10 H new ATOM 0 HA CYS A 2 3.152 3.335 -2.339 1.00 45.22 H new ATOM 0 HB2 CYS A 2 6.027 2.678 -2.969 1.00 11.21 H new ATOM 0 HB3 CYS A 2 5.348 4.174 -2.359 1.00 11.21 H new ATOM 21 N ARG A 3 3.441 3.782 -4.817 1.00 74.00 N ATOM 22 CA ARG A 3 3.321 3.915 -6.264 1.00 31.21 C ATOM 23 C ARG A 3 4.620 4.437 -6.871 1.00 53.12 C ATOM 24 O ARG A 3 5.267 3.751 -7.664 1.00 12.41 O ATOM 25 CB ARG A 3 2.166 4.854 -6.617 1.00 62.05 C ATOM 26 CG ARG A 3 0.828 4.416 -6.045 1.00 40.20 C ATOM 27 CD ARG A 3 -0.303 4.644 -7.036 1.00 0.13 C ATOM 28 NE ARG A 3 -0.554 6.065 -7.263 1.00 65.21 N ATOM 29 CZ ARG A 3 -1.611 6.529 -7.919 1.00 71.35 C ATOM 30 NH1 ARG A 3 -2.512 5.689 -8.410 1.00 62.42 N ATOM 31 NH2 ARG A 3 -1.770 7.836 -8.086 1.00 25.44 N ATOM 0 H ARG A 3 3.219 4.630 -4.296 1.00 74.00 H new ATOM 0 HA ARG A 3 3.117 2.928 -6.679 1.00 31.21 H new ATOM 0 HB2 ARG A 3 2.398 5.854 -6.252 1.00 62.05 H new ATOM 0 HB3 ARG A 3 2.083 4.922 -7.702 1.00 62.05 H new ATOM 0 HG2 ARG A 3 0.873 3.360 -5.779 1.00 40.20 H new ATOM 0 HG3 ARG A 3 0.625 4.967 -5.127 1.00 40.20 H new ATOM 0 HD2 ARG A 3 -0.057 4.163 -7.983 1.00 0.13 H new ATOM 0 HD3 ARG A 3 -1.212 4.170 -6.664 1.00 0.13 H new ATOM 0 HE ARG A 3 0.120 6.738 -6.897 1.00 65.21 H new ATOM 0 HH11 ARG A 3 -2.394 4.684 -8.284 1.00 62.42 H new ATOM 0 HH12 ARG A 3 -3.323 6.048 -8.914 1.00 62.42 H new ATOM 0 HH21 ARG A 3 -1.080 8.486 -7.710 1.00 25.44 H new ATOM 0 HH22 ARG A 3 -2.583 8.191 -8.590 1.00 25.44 H new ATOM 45 N LEU A 4 4.995 5.655 -6.495 1.00 31.52 N ATOM 46 CA LEU A 4 6.216 6.270 -7.002 1.00 64.24 C ATOM 47 C LEU A 4 7.395 5.986 -6.076 1.00 73.23 C ATOM 48 O LEU A 4 8.515 5.760 -6.533 1.00 20.15 O ATOM 49 CB LEU A 4 6.025 7.780 -7.155 1.00 21.24 C ATOM 50 CG LEU A 4 4.791 8.224 -7.940 1.00 52.21 C ATOM 51 CD1 LEU A 4 4.791 9.734 -8.126 1.00 21.42 C ATOM 52 CD2 LEU A 4 4.734 7.519 -9.288 1.00 12.34 C ATOM 0 H LEU A 4 4.471 6.236 -5.841 1.00 31.52 H new ATOM 0 HA LEU A 4 6.433 5.837 -7.978 1.00 64.24 H new ATOM 0 HB2 LEU A 4 5.977 8.223 -6.160 1.00 21.24 H new ATOM 0 HB3 LEU A 4 6.909 8.190 -7.644 1.00 21.24 H new ATOM 0 HG LEU A 4 3.903 7.949 -7.370 1.00 52.21 H new ATOM 0 HD11 LEU A 4 3.905 10.031 -8.687 1.00 21.42 H new ATOM 0 HD12 LEU A 4 4.783 10.221 -7.151 1.00 21.42 H new ATOM 0 HD13 LEU A 4 5.685 10.033 -8.674 1.00 21.42 H new ATOM 0 HD21 LEU A 4 3.849 7.847 -9.833 1.00 12.34 H new ATOM 0 HD22 LEU A 4 5.626 7.763 -9.864 1.00 12.34 H new ATOM 0 HD23 LEU A 4 4.686 6.441 -9.133 1.00 12.34 H new ATOM 64 N ALA A 5 7.133 5.997 -4.773 1.00 74.14 N ATOM 65 CA ALA A 5 8.170 5.736 -3.783 1.00 42.33 C ATOM 66 C ALA A 5 8.456 4.243 -3.668 1.00 21.12 C ATOM 67 O ALA A 5 9.286 3.820 -2.863 1.00 30.35 O ATOM 68 CB ALA A 5 7.764 6.304 -2.431 1.00 40.04 C ATOM 0 H ALA A 5 6.211 6.184 -4.379 1.00 74.14 H new ATOM 0 HA ALA A 5 9.084 6.230 -4.112 1.00 42.33 H new ATOM 0 HB1 ALA A 5 8.548 6.102 -1.701 1.00 40.04 H new ATOM 0 HB2 ALA A 5 7.618 7.381 -2.518 1.00 40.04 H new ATOM 0 HB3 ALA A 5 6.835 5.837 -2.104 1.00 40.04 H new ATOM 74 N CYS A 6 7.763 3.448 -4.477 1.00 5.31 N ATOM 75 CA CYS A 6 7.942 2.001 -4.465 1.00 54.41 C ATOM 76 C CYS A 6 9.400 1.631 -4.721 1.00 74.22 C ATOM 77 O CYS A 6 9.846 0.541 -4.366 1.00 33.23 O ATOM 78 CB CYS A 6 7.045 1.348 -5.519 1.00 22.44 C ATOM 79 SG CYS A 6 7.847 1.116 -7.138 1.00 5.53 S ATOM 0 H CYS A 6 7.072 3.782 -5.149 1.00 5.31 H new ATOM 0 HA CYS A 6 7.661 1.632 -3.479 1.00 54.41 H new ATOM 0 HB2 CYS A 6 6.713 0.378 -5.148 1.00 22.44 H new ATOM 0 HB3 CYS A 6 6.153 1.961 -5.652 1.00 22.44 H new ATOM 84 N GLY A 7 10.138 2.547 -5.341 1.00 15.13 N ATOM 85 CA GLY A 7 11.537 2.298 -5.634 1.00 11.42 C ATOM 86 C GLY A 7 12.427 2.496 -4.423 1.00 10.31 C ATOM 87 O GLY A 7 13.591 2.093 -4.426 1.00 40.50 O ATOM 0 H GLY A 7 9.792 3.457 -5.645 1.00 15.13 H new ATOM 0 HA2 GLY A 7 11.652 1.279 -6.003 1.00 11.42 H new ATOM 0 HA3 GLY A 7 11.862 2.965 -6.433 1.00 11.42 H new ATOM 91 N LEU A 8 11.881 3.120 -3.385 1.00 34.53 N ATOM 92 CA LEU A 8 12.634 3.372 -2.161 1.00 54.10 C ATOM 93 C LEU A 8 12.472 2.220 -1.175 1.00 32.04 C ATOM 94 O LEU A 8 12.002 2.410 -0.054 1.00 1.44 O ATOM 95 CB LEU A 8 12.172 4.680 -1.516 1.00 20.25 C ATOM 96 CG LEU A 8 12.607 5.966 -2.219 1.00 70.23 C ATOM 97 CD1 LEU A 8 11.424 6.618 -2.918 1.00 1.21 C ATOM 98 CD2 LEU A 8 13.240 6.929 -1.226 1.00 51.41 C ATOM 0 H LEU A 8 10.920 3.461 -3.366 1.00 34.53 H new ATOM 0 HA LEU A 8 13.689 3.455 -2.423 1.00 54.10 H new ATOM 0 HB2 LEU A 8 11.083 4.670 -1.461 1.00 20.25 H new ATOM 0 HB3 LEU A 8 12.542 4.707 -0.491 1.00 20.25 H new ATOM 0 HG LEU A 8 13.353 5.712 -2.972 1.00 70.23 H new ATOM 0 HD11 LEU A 8 11.752 7.532 -3.413 1.00 1.21 H new ATOM 0 HD12 LEU A 8 11.015 5.931 -3.659 1.00 1.21 H new ATOM 0 HD13 LEU A 8 10.655 6.859 -2.184 1.00 1.21 H new ATOM 0 HD21 LEU A 8 13.543 7.839 -1.744 1.00 51.41 H new ATOM 0 HD22 LEU A 8 12.517 7.178 -0.449 1.00 51.41 H new ATOM 0 HD23 LEU A 8 14.114 6.461 -0.772 1.00 51.41 H new ATOM 110 N GLY A 9 12.867 1.024 -1.600 1.00 33.53 N ATOM 111 CA GLY A 9 12.759 -0.141 -0.741 1.00 23.40 C ATOM 112 C GLY A 9 11.321 -0.483 -0.405 1.00 24.32 C ATOM 113 O GLY A 9 11.037 -1.020 0.666 1.00 21.33 O ATOM 0 H GLY A 9 13.260 0.841 -2.523 1.00 33.53 H new ATOM 0 HA2 GLY A 9 13.227 -0.995 -1.231 1.00 23.40 H new ATOM 0 HA3 GLY A 9 13.311 0.039 0.181 1.00 23.40 H new ATOM 117 N CYS A 10 10.411 -0.171 -1.321 1.00 12.44 N ATOM 118 CA CYS A 10 8.994 -0.446 -1.116 1.00 52.40 C ATOM 119 C CYS A 10 8.402 -1.176 -2.318 1.00 42.44 C ATOM 120 O CYS A 10 7.859 -0.553 -3.231 1.00 52.51 O ATOM 121 CB CYS A 10 8.230 0.857 -0.870 1.00 43.22 C ATOM 122 SG CYS A 10 6.422 0.654 -0.781 1.00 62.14 S ATOM 0 H CYS A 10 10.630 0.273 -2.213 1.00 12.44 H new ATOM 0 HA CYS A 10 8.897 -1.087 -0.240 1.00 52.40 H new ATOM 0 HB2 CYS A 10 8.581 1.301 0.061 1.00 43.22 H new ATOM 0 HB3 CYS A 10 8.467 1.561 -1.668 1.00 43.22 H new ATOM 127 N HIS A 11 8.512 -2.500 -2.312 1.00 73.40 N ATOM 128 CA HIS A 11 7.987 -3.316 -3.401 1.00 60.14 C ATOM 129 C HIS A 11 7.279 -4.554 -2.860 1.00 73.44 C ATOM 130 O HIS A 11 7.468 -4.956 -1.712 1.00 44.11 O ATOM 131 CB HIS A 11 9.116 -3.732 -4.345 1.00 40.41 C ATOM 132 CG HIS A 11 10.460 -3.781 -3.686 1.00 10.11 C ATOM 133 ND1 HIS A 11 11.397 -2.777 -3.812 1.00 23.51 N ATOM 134 CD2 HIS A 11 11.022 -4.721 -2.890 1.00 14.42 C ATOM 135 CE1 HIS A 11 12.478 -3.098 -3.123 1.00 71.51 C ATOM 136 NE2 HIS A 11 12.275 -4.273 -2.554 1.00 5.14 N ATOM 0 H HIS A 11 8.960 -3.031 -1.565 1.00 73.40 H new ATOM 0 HA HIS A 11 7.263 -2.717 -3.954 1.00 60.14 H new ATOM 0 HB2 HIS A 11 8.888 -4.714 -4.760 1.00 40.41 H new ATOM 0 HB3 HIS A 11 9.156 -3.034 -5.181 1.00 40.41 H new ATOM 0 HD2 HIS A 11 10.569 -5.650 -2.578 1.00 14.42 H new ATOM 0 HE1 HIS A 11 13.374 -2.502 -3.039 1.00 71.51 H new ATOM 0 HE2 HIS A 11 12.942 -4.767 -1.961 1.00 5.14 H new HETATM 144 N HYP A 12 6.442 -5.175 -3.705 1.00 53.44 N HETATM 145 CA HYP A 12 6.207 -4.705 -5.074 1.00 64.53 C HETATM 146 C HYP A 12 5.431 -3.394 -5.113 1.00 14.14 C HETATM 147 O HYP A 12 4.882 -2.956 -4.101 1.00 51.41 O HETATM 148 CB HYP A 12 5.383 -5.834 -5.700 1.00 2.44 C HETATM 149 CG HYP A 12 4.706 -6.492 -4.547 1.00 44.13 C HETATM 150 CD HYP A 12 5.659 -6.381 -3.389 1.00 61.32 C HETATM 151 OD1 HYP A 12 4.516 -7.530 -4.778 1.00 3.22 O HETATM 0 HD23 HYP A 12 6.295 -7.262 -3.306 1.00 61.32 H new HETATM 0 HD22 HYP A 12 5.130 -6.280 -2.442 1.00 61.32 H new HETATM 0 HG HYP A 12 3.748 -6.024 -4.319 1.00 44.13 H new HETATM 0 HB3 HYP A 12 4.658 -5.446 -6.416 1.00 2.44 H new HETATM 0 HB2 HYP A 12 6.019 -6.536 -6.239 1.00 2.44 H new HETATM 0 HA HYP A 12 7.139 -4.497 -5.599 1.00 64.53 H new ATOM 159 N CYS A 13 5.387 -2.771 -6.286 1.00 24.32 N ATOM 160 CA CYS A 13 4.678 -1.509 -6.457 1.00 33.34 C ATOM 161 C CYS A 13 3.224 -1.752 -6.851 1.00 73.01 C ATOM 162 O CYS A 13 2.915 -2.770 -7.483 1.00 73.04 O ATOM 163 CB CYS A 13 5.369 -0.651 -7.518 1.00 1.02 C ATOM 164 SG CYS A 13 7.179 -0.851 -7.572 1.00 50.50 S ATOM 0 H CYS A 13 5.835 -3.120 -7.133 1.00 24.32 H new ATOM 0 HA CYS A 13 4.695 -0.979 -5.504 1.00 33.34 H new ATOM 0 HB2 CYS A 13 4.957 -0.900 -8.496 1.00 1.02 H new ATOM 0 HB3 CYS A 13 5.135 0.397 -7.331 1.00 1.02 H new ATOM 169 N CYS A 14 2.353 -0.823 -6.478 1.00 11.54 N ATOM 170 CA CYS A 14 0.925 -0.950 -6.773 1.00 13.45 C ATOM 171 C CYS A 14 0.626 -0.238 -8.101 1.00 5.24 C ATOM 172 O CYS A 14 1.021 0.911 -8.316 1.00 62.15 O ATOM 173 CB CYS A 14 0.117 -0.309 -5.637 1.00 22.41 C ATOM 174 SG CYS A 14 -0.346 -1.470 -4.295 1.00 64.41 S ATOM 0 H CYS A 14 2.606 0.026 -5.972 1.00 11.54 H new ATOM 0 HA CYS A 14 0.649 -2.001 -6.857 1.00 13.45 H new ATOM 0 HB2 CYS A 14 0.697 0.509 -5.210 1.00 22.41 H new ATOM 0 HB3 CYS A 14 -0.791 0.128 -6.054 1.00 22.41 H new HETATM 179 N NH2 A 15 -0.092 -0.946 -8.966 1.00 21.11 N TER 182 NH2 A 15