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= 0.0397 (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 1.331 -0.308 -0.051 1.00 44.23 N ATOM 2 CA CYS A 1 2.106 -0.279 -1.286 1.00 4.32 C ATOM 3 C CYS A 1 2.313 1.155 -1.765 1.00 14.41 C ATOM 4 O CYS A 1 1.484 2.031 -1.514 1.00 73.22 O ATOM 5 CB CYS A 1 1.404 -1.095 -2.373 1.00 24.23 C ATOM 6 SG CYS A 1 -0.104 -0.314 -3.032 1.00 24.31 S ATOM 0 H1 CYS A 1 1.940 -0.615 0.734 1.00 44.23 H new ATOM 0 H2 CYS A 1 0.961 0.643 0.149 1.00 44.23 H new ATOM 0 H3 CYS A 1 0.538 -0.973 -0.154 1.00 44.23 H new ATOM 0 HA CYS A 1 3.082 -0.720 -1.083 1.00 4.32 H new ATOM 0 HB2 CYS A 1 2.102 -1.263 -3.194 1.00 24.23 H new ATOM 0 HB3 CYS A 1 1.146 -2.074 -1.968 1.00 24.23 H new ATOM 11 N CYS A 2 3.423 1.388 -2.456 1.00 4.41 N ATOM 12 CA CYS A 2 3.740 2.715 -2.971 1.00 3.03 C ATOM 13 C CYS A 2 3.728 2.724 -4.497 1.00 22.54 C ATOM 14 O CYS A 2 4.028 1.715 -5.136 1.00 24.04 O ATOM 15 CB CYS A 2 5.108 3.171 -2.458 1.00 72.30 C ATOM 16 SG CYS A 2 5.465 2.668 -0.744 1.00 34.21 S ATOM 0 H CYS A 2 4.119 0.675 -2.673 1.00 4.41 H new ATOM 0 HA CYS A 2 2.977 3.407 -2.615 1.00 3.03 H new ATOM 0 HB2 CYS A 2 5.882 2.769 -3.112 1.00 72.30 H new ATOM 0 HB3 CYS A 2 5.166 4.257 -2.526 1.00 72.30 H new ATOM 21 N ARG A 3 3.379 3.869 -5.074 1.00 24.23 N ATOM 22 CA ARG A 3 3.327 4.009 -6.524 1.00 22.21 C ATOM 23 C ARG A 3 4.650 4.541 -7.067 1.00 24.43 C ATOM 24 O ARG A 3 5.338 3.862 -7.832 1.00 14.34 O ATOM 25 CB ARG A 3 2.186 4.944 -6.927 1.00 13.35 C ATOM 26 CG ARG A 3 0.861 4.231 -7.144 1.00 24.30 C ATOM 27 CD ARG A 3 0.113 4.035 -5.835 1.00 73.20 C ATOM 28 NE ARG A 3 -0.436 5.289 -5.325 1.00 61.33 N ATOM 29 CZ ARG A 3 -1.557 5.839 -5.779 1.00 22.40 C ATOM 30 NH1 ARG A 3 -2.245 5.248 -6.746 1.00 44.04 N ATOM 31 NH2 ARG A 3 -1.992 6.982 -5.264 1.00 60.43 N ATOM 0 H ARG A 3 3.128 4.713 -4.559 1.00 24.23 H new ATOM 0 HA ARG A 3 3.148 3.023 -6.952 1.00 22.21 H new ATOM 0 HB2 ARG A 3 2.059 5.702 -6.154 1.00 13.35 H new ATOM 0 HB3 ARG A 3 2.462 5.466 -7.843 1.00 13.35 H new ATOM 0 HG2 ARG A 3 0.245 4.808 -7.834 1.00 24.30 H new ATOM 0 HG3 ARG A 3 1.040 3.262 -7.611 1.00 24.30 H new ATOM 0 HD2 ARG A 3 -0.695 3.319 -5.983 1.00 73.20 H new ATOM 0 HD3 ARG A 3 0.787 3.606 -5.093 1.00 73.20 H new ATOM 0 HE ARG A 3 0.069 5.769 -4.580 1.00 61.33 H new ATOM 0 HH11 ARG A 3 -1.914 4.369 -7.143 1.00 44.04 H new ATOM 0 HH12 ARG A 3 -3.105 5.672 -7.093 1.00 44.04 H new ATOM 0 HH21 ARG A 3 -1.466 7.439 -4.519 1.00 60.43 H new ATOM 0 HH22 ARG A 3 -2.853 7.404 -5.613 1.00 60.43 H new ATOM 45 N LEU A 4 5.001 5.758 -6.667 1.00 24.22 N ATOM 46 CA LEU A 4 6.242 6.382 -7.113 1.00 63.42 C ATOM 47 C LEU A 4 7.377 6.098 -6.134 1.00 42.13 C ATOM 48 O LEU A 4 8.519 5.880 -6.539 1.00 32.34 O ATOM 49 CB LEU A 4 6.051 7.892 -7.266 1.00 72.53 C ATOM 50 CG LEU A 4 5.553 8.370 -8.631 1.00 1.14 C ATOM 51 CD1 LEU A 4 6.603 8.117 -9.701 1.00 24.12 C ATOM 52 CD2 LEU A 4 4.244 7.683 -8.992 1.00 23.11 C ATOM 0 H LEU A 4 4.444 6.333 -6.035 1.00 24.22 H new ATOM 0 HA LEU A 4 6.506 5.956 -8.081 1.00 63.42 H new ATOM 0 HB2 LEU A 4 5.345 8.228 -6.506 1.00 72.53 H new ATOM 0 HB3 LEU A 4 7.002 8.382 -7.057 1.00 72.53 H new ATOM 0 HG LEU A 4 5.373 9.444 -8.575 1.00 1.14 H new ATOM 0 HD11 LEU A 4 6.231 8.463 -10.665 1.00 24.12 H new ATOM 0 HD12 LEU A 4 7.516 8.656 -9.449 1.00 24.12 H new ATOM 0 HD13 LEU A 4 6.816 7.049 -9.757 1.00 24.12 H new ATOM 0 HD21 LEU A 4 3.905 8.035 -9.966 1.00 23.11 H new ATOM 0 HD22 LEU A 4 4.397 6.604 -9.029 1.00 23.11 H new ATOM 0 HD23 LEU A 4 3.491 7.916 -8.239 1.00 23.11 H new ATOM 64 N ALA A 5 7.054 6.101 -4.845 1.00 43.21 N ATOM 65 CA ALA A 5 8.045 5.840 -3.809 1.00 5.12 C ATOM 66 C ALA A 5 8.333 4.347 -3.688 1.00 1.53 C ATOM 67 O ALA A 5 9.126 3.924 -2.847 1.00 24.25 O ATOM 68 CB ALA A 5 7.574 6.399 -2.474 1.00 74.44 C ATOM 0 H ALA A 5 6.114 6.281 -4.493 1.00 43.21 H new ATOM 0 HA ALA A 5 8.971 6.340 -4.093 1.00 5.12 H new ATOM 0 HB1 ALA A 5 8.324 6.197 -1.710 1.00 74.44 H new ATOM 0 HB2 ALA A 5 7.427 7.475 -2.562 1.00 74.44 H new ATOM 0 HB3 ALA A 5 6.633 5.926 -2.193 1.00 74.44 H new ATOM 74 N CYS A 6 7.683 3.554 -4.532 1.00 41.05 N ATOM 75 CA CYS A 6 7.868 2.108 -4.520 1.00 33.11 C ATOM 76 C CYS A 6 9.338 1.746 -4.709 1.00 71.41 C ATOM 77 O CYS A 6 9.772 0.656 -4.339 1.00 22.31 O ATOM 78 CB CYS A 6 7.025 1.456 -5.618 1.00 31.44 C ATOM 79 SG CYS A 6 7.903 1.237 -7.198 1.00 65.14 S ATOM 0 H CYS A 6 7.023 3.889 -5.234 1.00 41.05 H new ATOM 0 HA CYS A 6 7.542 1.733 -3.550 1.00 33.11 H new ATOM 0 HB2 CYS A 6 6.681 0.483 -5.268 1.00 31.44 H new ATOM 0 HB3 CYS A 6 6.137 2.065 -5.789 1.00 31.44 H new ATOM 84 N GLY A 7 10.100 2.669 -5.288 1.00 74.35 N ATOM 85 CA GLY A 7 11.512 2.428 -5.517 1.00 4.22 C ATOM 86 C GLY A 7 12.344 2.624 -4.264 1.00 74.15 C ATOM 87 O GLY A 7 13.509 2.227 -4.215 1.00 35.40 O ATOM 0 H GLY A 7 9.764 3.579 -5.602 1.00 74.35 H new ATOM 0 HA2 GLY A 7 11.649 1.411 -5.885 1.00 4.22 H new ATOM 0 HA3 GLY A 7 11.871 3.100 -6.297 1.00 4.22 H new ATOM 91 N LEU A 8 11.746 3.239 -3.250 1.00 41.10 N ATOM 92 CA LEU A 8 12.440 3.489 -1.991 1.00 74.21 C ATOM 93 C LEU A 8 12.237 2.331 -1.019 1.00 65.21 C ATOM 94 O LEU A 8 11.715 2.513 0.079 1.00 13.15 O ATOM 95 CB LEU A 8 11.942 4.791 -1.361 1.00 71.14 C ATOM 96 CG LEU A 8 12.465 6.083 -1.989 1.00 44.23 C ATOM 97 CD1 LEU A 8 11.572 7.257 -1.619 1.00 20.23 C ATOM 98 CD2 LEU A 8 13.900 6.344 -1.554 1.00 40.43 C ATOM 0 H LEU A 8 10.783 3.574 -3.274 1.00 41.10 H new ATOM 0 HA LEU A 8 13.505 3.579 -2.203 1.00 74.21 H new ATOM 0 HB2 LEU A 8 10.853 4.802 -1.410 1.00 71.14 H new ATOM 0 HB3 LEU A 8 12.214 4.788 -0.305 1.00 71.14 H new ATOM 0 HG LEU A 8 12.449 5.970 -3.073 1.00 44.23 H new ATOM 0 HD11 LEU A 8 11.960 8.168 -2.075 1.00 20.23 H new ATOM 0 HD12 LEU A 8 10.560 7.073 -1.981 1.00 20.23 H new ATOM 0 HD13 LEU A 8 11.554 7.373 -0.535 1.00 20.23 H new ATOM 0 HD21 LEU A 8 14.256 7.268 -2.010 1.00 40.43 H new ATOM 0 HD22 LEU A 8 13.940 6.437 -0.469 1.00 40.43 H new ATOM 0 HD23 LEU A 8 14.533 5.515 -1.871 1.00 40.43 H new ATOM 110 N GLY A 9 12.658 1.138 -1.431 1.00 52.52 N ATOM 111 CA GLY A 9 12.516 -0.031 -0.584 1.00 61.53 C ATOM 112 C GLY A 9 11.066 -0.382 -0.318 1.00 13.13 C ATOM 113 O GLY A 9 10.734 -0.926 0.736 1.00 1.21 O ATOM 0 H GLY A 9 13.094 0.961 -2.336 1.00 52.52 H new ATOM 0 HA2 GLY A 9 13.011 -0.880 -1.056 1.00 61.53 H new ATOM 0 HA3 GLY A 9 13.023 0.147 0.364 1.00 61.53 H new ATOM 117 N CYS A 10 10.198 -0.069 -1.274 1.00 14.33 N ATOM 118 CA CYS A 10 8.774 -0.351 -1.137 1.00 71.52 C ATOM 119 C CYS A 10 8.243 -1.078 -2.370 1.00 21.03 C ATOM 120 O CYS A 10 7.740 -0.453 -3.304 1.00 12.23 O ATOM 121 CB CYS A 10 7.993 0.946 -0.921 1.00 42.41 C ATOM 122 SG CYS A 10 6.184 0.734 -0.918 1.00 51.11 S ATOM 0 H CYS A 10 10.456 0.380 -2.153 1.00 14.33 H new ATOM 0 HA CYS A 10 8.639 -0.996 -0.269 1.00 71.52 H new ATOM 0 HB2 CYS A 10 8.298 1.387 0.028 1.00 42.41 H new ATOM 0 HB3 CYS A 10 8.264 1.655 -1.704 1.00 42.41 H new ATOM 127 N HIS A 11 8.359 -2.402 -2.365 1.00 32.32 N ATOM 128 CA HIS A 11 7.890 -3.215 -3.482 1.00 11.23 C ATOM 129 C HIS A 11 7.163 -4.459 -2.981 1.00 21.33 C ATOM 130 O HIS A 11 7.301 -4.866 -1.827 1.00 12.22 O ATOM 131 CB HIS A 11 9.064 -3.620 -4.373 1.00 50.14 C ATOM 132 CG HIS A 11 10.376 -3.666 -3.652 1.00 72.41 C ATOM 133 ND1 HIS A 11 11.312 -2.657 -3.728 1.00 25.30 N ATOM 134 CD2 HIS A 11 10.904 -4.608 -2.836 1.00 4.11 C ATOM 135 CE1 HIS A 11 12.361 -2.977 -2.991 1.00 43.11 C ATOM 136 NE2 HIS A 11 12.139 -4.156 -2.439 1.00 13.24 N ATOM 0 H HIS A 11 8.774 -2.935 -1.600 1.00 32.32 H new ATOM 0 HA HIS A 11 7.190 -2.617 -4.066 1.00 11.23 H new ATOM 0 HB2 HIS A 11 8.861 -4.601 -4.804 1.00 50.14 H new ATOM 0 HB3 HIS A 11 9.139 -2.917 -5.202 1.00 50.14 H new ATOM 0 HD2 HIS A 11 10.441 -5.541 -2.550 1.00 4.11 H new ATOM 0 HE1 HIS A 11 13.249 -2.376 -2.862 1.00 43.11 H new ATOM 0 HE2 HIS A 11 12.780 -4.651 -1.819 1.00 13.24 H new HETATM 144 N HYP A 12 6.370 -5.079 -3.867 1.00 72.01 N HETATM 145 CA HYP A 12 6.198 -4.604 -5.243 1.00 53.11 C HETATM 146 C HYP A 12 5.417 -3.296 -5.311 1.00 41.24 C HETATM 147 O HYP A 12 4.819 -2.865 -4.325 1.00 23.44 O HETATM 148 CB HYP A 12 5.409 -5.733 -5.912 1.00 44.31 C HETATM 149 CG HYP A 12 4.683 -6.400 -4.796 1.00 74.21 C HETATM 150 CD HYP A 12 5.579 -6.291 -3.594 1.00 64.00 C HETATM 151 OD1 HYP A 12 4.509 -7.438 -5.040 1.00 52.25 O HETATM 0 HD23 HYP A 12 6.215 -7.170 -3.486 1.00 64.00 H new HETATM 0 HD22 HYP A 12 5.005 -6.197 -2.672 1.00 64.00 H new HETATM 0 HG HYP A 12 3.714 -5.937 -4.611 1.00 74.21 H new HETATM 0 HB3 HYP A 12 4.716 -5.344 -6.658 1.00 44.31 H new HETATM 0 HB2 HYP A 12 6.072 -6.429 -6.425 1.00 44.31 H new HETATM 0 HA HYP A 12 7.153 -4.390 -5.723 1.00 53.11 H new ATOM 159 N CYS A 13 5.426 -2.667 -6.482 1.00 72.42 N ATOM 160 CA CYS A 13 4.719 -1.408 -6.680 1.00 14.01 C ATOM 161 C CYS A 13 3.286 -1.656 -7.143 1.00 51.44 C ATOM 162 O CYS A 13 3.012 -2.672 -7.795 1.00 10.25 O ATOM 163 CB CYS A 13 5.455 -0.541 -7.703 1.00 54.12 C ATOM 164 SG CYS A 13 7.266 -0.731 -7.673 1.00 61.22 S ATOM 0 H CYS A 13 5.916 -3.010 -7.309 1.00 72.42 H new ATOM 0 HA CYS A 13 4.688 -0.883 -5.725 1.00 14.01 H new ATOM 0 HB2 CYS A 13 5.091 -0.787 -8.701 1.00 54.12 H new ATOM 0 HB3 CYS A 13 5.207 0.505 -7.522 1.00 54.12 H new ATOM 169 N CYS A 14 2.394 -0.732 -6.807 1.00 32.24 N ATOM 170 CA CYS A 14 0.982 -0.865 -7.169 1.00 13.52 C ATOM 171 C CYS A 14 0.742 -0.147 -8.506 1.00 5.13 C ATOM 172 O CYS A 14 1.141 1.005 -8.697 1.00 21.23 O ATOM 173 CB CYS A 14 0.119 -0.234 -6.069 1.00 33.51 C ATOM 174 SG CYS A 14 -0.400 -1.405 -4.756 1.00 74.03 S ATOM 0 H CYS A 14 2.619 0.116 -6.286 1.00 32.24 H new ATOM 0 HA CYS A 14 0.715 -1.917 -7.271 1.00 13.52 H new ATOM 0 HB2 CYS A 14 0.675 0.584 -5.611 1.00 33.51 H new ATOM 0 HB3 CYS A 14 -0.771 0.201 -6.525 1.00 33.51 H new HETATM 179 N NH2 A 15 0.069 -0.854 -9.407 1.00 40.13 N TER 182 NH2 A 15