USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 101 hydrogens (4 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 13 DCY H : A 13 DCY N : A 12 TYR C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ -114:sc= 0.154 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot -69:sc= -0.851 USER MOD Single : A 5 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0298) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.066 -9.576 -4.368 1.00 0.00 N ATOM 2 CA CYS A 1 2.744 -9.026 -4.122 1.00 0.00 C ATOM 3 C CYS A 1 2.868 -7.504 -4.019 1.00 0.00 C ATOM 4 O CYS A 1 3.917 -6.942 -4.327 1.00 0.00 O ATOM 5 CB CYS A 1 2.104 -9.632 -2.871 1.00 0.00 C ATOM 6 SG CYS A 1 0.280 -9.775 -2.935 1.00 0.00 S ATOM 0 H1 CYS A 1 4.093 -10.004 -5.315 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.774 -8.816 -4.311 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.279 -10.302 -3.654 1.00 0.00 H new ATOM 0 HA CYS A 1 2.082 -9.280 -4.949 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.527 -10.623 -2.708 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.377 -9.023 -2.009 1.00 0.00 H new ATOM 11 N ILE A 2 1.781 -6.882 -3.586 1.00 0.00 N ATOM 12 CA ILE A 2 1.755 -5.437 -3.439 1.00 0.00 C ATOM 13 C ILE A 2 1.351 -5.081 -2.007 1.00 0.00 C ATOM 14 O ILE A 2 0.590 -5.811 -1.373 1.00 0.00 O ATOM 15 CB ILE A 2 0.857 -4.806 -4.506 1.00 0.00 C ATOM 16 CG1 ILE A 2 0.913 -5.604 -5.810 1.00 0.00 C ATOM 17 CG2 ILE A 2 1.210 -3.333 -4.719 1.00 0.00 C ATOM 18 CD1 ILE A 2 2.283 -5.469 -6.478 1.00 0.00 C ATOM 0 H ILE A 2 0.912 -7.352 -3.332 1.00 0.00 H new ATOM 0 HA ILE A 2 2.748 -5.020 -3.603 1.00 0.00 H new ATOM 0 HB ILE A 2 -0.173 -4.841 -4.151 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.706 -6.655 -5.607 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.137 -5.252 -6.490 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.557 -2.909 -5.482 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.077 -2.788 -3.784 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.248 -3.251 -5.043 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.295 -6.046 -7.403 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.477 -4.420 -6.702 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.054 -5.845 -5.806 1.00 0.00 H new ATOM 30 N TYR A 3 1.877 -3.959 -1.539 1.00 0.00 N ATOM 31 CA TYR A 3 1.581 -3.498 -0.193 1.00 0.00 C ATOM 32 C TYR A 3 1.959 -2.024 -0.024 1.00 0.00 C ATOM 33 O TYR A 3 2.253 -1.580 1.085 1.00 0.00 O ATOM 34 CB TYR A 3 2.445 -4.345 0.743 1.00 0.00 C ATOM 35 CG TYR A 3 2.372 -3.921 2.211 1.00 0.00 C ATOM 36 CD1 TYR A 3 1.244 -3.287 2.691 1.00 0.00 C ATOM 37 CD2 TYR A 3 3.434 -4.172 3.055 1.00 0.00 C ATOM 38 CE1 TYR A 3 1.175 -2.888 4.073 1.00 0.00 C ATOM 39 CE2 TYR A 3 3.365 -3.772 4.437 1.00 0.00 C ATOM 40 CZ TYR A 3 2.239 -3.150 4.877 1.00 0.00 C ATOM 41 OH TYR A 3 2.173 -2.774 6.183 1.00 0.00 O ATOM 0 H TYR A 3 2.507 -3.355 -2.068 1.00 0.00 H new ATOM 0 HA TYR A 3 0.517 -3.594 0.021 1.00 0.00 H new ATOM 0 HB2 TYR A 3 2.137 -5.387 0.661 1.00 0.00 H new ATOM 0 HB3 TYR A 3 3.482 -4.292 0.411 1.00 0.00 H new ATOM 0 HD1 TYR A 3 0.413 -3.090 2.030 1.00 0.00 H new ATOM 0 HD2 TYR A 3 4.317 -4.668 2.680 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.298 -2.392 4.462 1.00 0.00 H new ATOM 0 HE2 TYR A 3 4.189 -3.962 5.109 1.00 0.00 H new ATOM 0 HH TYR A 3 3.004 -3.026 6.638 1.00 0.00 H new ATOM 51 N TYR A 4 1.938 -1.309 -1.138 1.00 0.00 N ATOM 52 CA TYR A 4 2.276 0.104 -1.127 1.00 0.00 C ATOM 53 C TYR A 4 1.594 0.821 0.041 1.00 0.00 C ATOM 54 O TYR A 4 0.368 0.904 0.094 1.00 0.00 O ATOM 55 CB TYR A 4 1.741 0.676 -2.441 1.00 0.00 C ATOM 56 CG TYR A 4 1.773 2.204 -2.514 1.00 0.00 C ATOM 57 CD1 TYR A 4 2.569 2.919 -1.642 1.00 0.00 C ATOM 58 CD2 TYR A 4 1.008 2.867 -3.452 1.00 0.00 C ATOM 59 CE1 TYR A 4 2.600 4.358 -1.710 1.00 0.00 C ATOM 60 CE2 TYR A 4 1.039 4.305 -3.520 1.00 0.00 C ATOM 61 CZ TYR A 4 1.834 4.979 -2.646 1.00 0.00 C ATOM 62 OH TYR A 4 1.862 6.338 -2.712 1.00 0.00 O ATOM 0 H TYR A 4 1.692 -1.682 -2.055 1.00 0.00 H new ATOM 0 HA TYR A 4 3.352 0.240 -1.019 1.00 0.00 H new ATOM 0 HB2 TYR A 4 2.326 0.271 -3.267 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.715 0.337 -2.581 1.00 0.00 H new ATOM 0 HD1 TYR A 4 3.169 2.400 -0.909 1.00 0.00 H new ATOM 0 HD2 TYR A 4 0.386 2.307 -4.135 1.00 0.00 H new ATOM 0 HE1 TYR A 4 3.217 4.930 -1.033 1.00 0.00 H new ATOM 0 HE2 TYR A 4 0.444 4.836 -4.248 1.00 0.00 H new ATOM 0 HH TYR A 4 1.434 6.713 -1.914 1.00 0.00 H new ATOM 72 N LYS A 5 2.419 1.319 0.950 1.00 0.00 N ATOM 73 CA LYS A 5 1.912 2.026 2.114 1.00 0.00 C ATOM 74 C LYS A 5 2.675 3.341 2.279 1.00 0.00 C ATOM 75 O LYS A 5 3.638 3.413 3.042 1.00 0.00 O ATOM 76 CB LYS A 5 1.963 1.126 3.351 1.00 0.00 C ATOM 77 CG LYS A 5 0.930 1.565 4.391 1.00 0.00 C ATOM 78 CD LYS A 5 1.465 2.718 5.242 1.00 0.00 C ATOM 79 CE LYS A 5 1.647 2.285 6.698 1.00 0.00 C ATOM 80 NZ LYS A 5 0.332 2.092 7.350 1.00 0.00 N ATOM 0 H LYS A 5 3.435 1.247 0.904 1.00 0.00 H new ATOM 0 HA LYS A 5 0.861 2.282 1.977 1.00 0.00 H new ATOM 0 HB2 LYS A 5 1.776 0.092 3.061 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.961 1.159 3.788 1.00 0.00 H new ATOM 0 HG2 LYS A 5 0.013 1.873 3.890 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.675 0.722 5.033 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.418 3.061 4.839 1.00 0.00 H new ATOM 0 HD3 LYS A 5 0.776 3.561 5.193 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.219 1.358 6.739 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.220 3.038 7.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.463 2.016 8.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -0.283 2.903 7.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -0.109 1.221 6.992 1.00 0.00 H new ATOM 94 N ASP A 6 2.217 4.350 1.552 1.00 0.00 N ATOM 95 CA ASP A 6 2.844 5.659 1.608 1.00 0.00 C ATOM 96 C ASP A 6 2.292 6.534 0.481 1.00 0.00 C ATOM 97 O ASP A 6 1.316 6.167 -0.171 1.00 0.00 O ATOM 98 CB ASP A 6 4.360 5.552 1.424 1.00 0.00 C ATOM 99 CG ASP A 6 5.193 6.272 2.488 1.00 0.00 C ATOM 100 OD1 ASP A 6 4.805 6.177 3.672 1.00 0.00 O ATOM 101 OD2 ASP A 6 6.197 6.901 2.091 1.00 0.00 O ATOM 0 H ASP A 6 1.418 4.287 0.921 1.00 0.00 H new ATOM 0 HA ASP A 6 2.628 6.094 2.584 1.00 0.00 H new ATOM 0 HB2 ASP A 6 4.637 4.498 1.419 1.00 0.00 H new ATOM 0 HB3 ASP A 6 4.621 5.955 0.445 1.00 0.00 H new ATOM 106 N GLY A 7 2.941 7.673 0.287 1.00 0.00 N ATOM 107 CA GLY A 7 2.527 8.602 -0.750 1.00 0.00 C ATOM 108 C GLY A 7 1.019 8.858 -0.687 1.00 0.00 C ATOM 109 O GLY A 7 0.314 8.680 -1.679 1.00 0.00 O ATOM 0 H GLY A 7 3.750 7.973 0.830 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.064 9.543 -0.636 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.791 8.201 -1.729 1.00 0.00 H new ATOM 113 N GLU A 8 0.570 9.271 0.488 1.00 0.00 N ATOM 114 CA GLU A 8 -0.840 9.553 0.694 1.00 0.00 C ATOM 115 C GLU A 8 -1.700 8.549 -0.077 1.00 0.00 C ATOM 116 O GLU A 8 -2.787 8.886 -0.542 1.00 0.00 O ATOM 117 CB GLU A 8 -1.178 10.989 0.288 1.00 0.00 C ATOM 118 CG GLU A 8 -1.546 11.833 1.510 1.00 0.00 C ATOM 119 CD GLU A 8 -0.291 12.312 2.243 1.00 0.00 C ATOM 120 OE1 GLU A 8 0.280 11.487 2.989 1.00 0.00 O ATOM 121 OE2 GLU A 8 0.068 13.492 2.042 1.00 0.00 O ATOM 0 H GLU A 8 1.158 9.417 1.308 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.059 9.450 1.757 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.326 11.436 -0.224 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.008 10.985 -0.419 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.139 12.692 1.198 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.166 11.247 2.188 1.00 0.00 H new ATOM 128 N ALA A 9 -1.180 7.336 -0.189 1.00 0.00 N ATOM 129 CA ALA A 9 -1.886 6.281 -0.895 1.00 0.00 C ATOM 130 C ALA A 9 -1.605 4.940 -0.213 1.00 0.00 C ATOM 131 O ALA A 9 -0.715 4.842 0.629 1.00 0.00 O ATOM 132 CB ALA A 9 -1.470 6.285 -2.367 1.00 0.00 C ATOM 0 H ALA A 9 -0.277 7.060 0.198 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.962 6.449 -0.860 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.000 5.493 -2.897 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.718 7.249 -2.812 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.396 6.116 -2.442 1.00 0.00 H new ATOM 138 N LEU A 10 -2.382 3.940 -0.604 1.00 0.00 N ATOM 139 CA LEU A 10 -2.228 2.610 -0.040 1.00 0.00 C ATOM 140 C LEU A 10 -2.738 1.573 -1.045 1.00 0.00 C ATOM 141 O LEU A 10 -3.812 1.738 -1.621 1.00 0.00 O ATOM 142 CB LEU A 10 -2.908 2.525 1.329 1.00 0.00 C ATOM 143 CG LEU A 10 -3.427 1.144 1.735 1.00 0.00 C ATOM 144 CD1 LEU A 10 -4.715 0.800 0.985 1.00 0.00 C ATOM 145 CD2 LEU A 10 -2.350 0.075 1.543 1.00 0.00 C ATOM 0 H LEU A 10 -3.119 4.024 -1.304 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.175 2.392 0.139 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.200 2.862 2.086 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.744 3.224 1.341 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.670 1.170 2.797 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.062 -0.186 1.292 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.479 1.542 1.215 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.522 0.799 -0.088 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.745 -0.897 1.839 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.053 0.042 0.495 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.483 0.317 2.158 1.00 0.00 H new ATOM 157 N LYS A 11 -1.942 0.530 -1.224 1.00 0.00 N ATOM 158 CA LYS A 11 -2.298 -0.533 -2.149 1.00 0.00 C ATOM 159 C LYS A 11 -1.650 -1.840 -1.692 1.00 0.00 C ATOM 160 O LYS A 11 -0.484 -1.855 -1.299 1.00 0.00 O ATOM 161 CB LYS A 11 -1.941 -0.138 -3.583 1.00 0.00 C ATOM 162 CG LYS A 11 -2.575 -1.098 -4.591 1.00 0.00 C ATOM 163 CD LYS A 11 -3.211 -0.333 -5.753 1.00 0.00 C ATOM 164 CE LYS A 11 -2.170 0.005 -6.822 1.00 0.00 C ATOM 165 NZ LYS A 11 -2.686 1.050 -7.736 1.00 0.00 N ATOM 0 H LYS A 11 -1.052 0.398 -0.744 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.376 -0.694 -2.147 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.282 0.878 -3.779 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.858 -0.140 -3.705 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.817 -1.782 -4.973 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.331 -1.705 -4.094 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.009 -0.931 -6.193 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.668 0.585 -5.382 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.251 0.350 -6.347 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.919 -0.891 -7.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.967 1.268 -8.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.550 0.707 -8.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.904 1.910 -7.193 1.00 0.00 H new ATOM 179 N TYR A 12 -2.433 -2.908 -1.757 1.00 0.00 N ATOM 180 CA TYR A 12 -1.949 -4.216 -1.354 1.00 0.00 C ATOM 181 C TYR A 12 -2.432 -5.301 -2.320 1.00 0.00 C ATOM 182 O TYR A 12 -3.276 -5.042 -3.175 1.00 0.00 O ATOM 183 CB TYR A 12 -2.546 -4.480 0.030 1.00 0.00 C ATOM 184 CG TYR A 12 -2.653 -5.963 0.390 1.00 0.00 C ATOM 185 CD1 TYR A 12 -1.588 -6.607 0.986 1.00 0.00 C ATOM 186 CD2 TYR A 12 -3.815 -6.656 0.118 1.00 0.00 C ATOM 187 CE1 TYR A 12 -1.689 -8.003 1.325 1.00 0.00 C ATOM 188 CE2 TYR A 12 -3.916 -8.052 0.457 1.00 0.00 C ATOM 189 CZ TYR A 12 -2.848 -8.657 1.044 1.00 0.00 C ATOM 190 OH TYR A 12 -2.943 -9.975 1.363 1.00 0.00 O ATOM 0 H TYR A 12 -3.399 -2.893 -2.083 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.859 -4.237 -1.350 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.934 -3.978 0.780 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -3.539 -4.033 0.077 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.679 -6.064 1.198 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -4.648 -6.152 -0.349 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.863 -8.519 1.792 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -4.819 -8.606 0.250 1.00 0.00 H new ATOM 0 HH TYR A 12 -3.827 -10.311 1.106 1.00 0.00 H new HETATM 200 N DCY A 13 -1.877 -6.492 -2.148 1.00 0.00 N HETATM 201 CA DCY A 13 -2.241 -7.616 -2.994 1.00 0.00 C HETATM 202 C DCY A 13 -3.757 -7.587 -3.204 1.00 0.00 C HETATM 203 O DCY A 13 -4.516 -8.003 -2.331 1.00 0.00 O HETATM 204 CB DCY A 13 -1.480 -7.596 -4.321 1.00 0.00 C HETATM 205 SG DCY A 13 -0.436 -9.066 -4.628 1.00 0.00 S HETATM 0 HB3 DCY A 13 -2.199 -7.502 -5.135 1.00 0.00 H new HETATM 0 HB2 DCY A 13 -0.849 -6.707 -4.349 1.00 0.00 H new HETATM 0 HA DCY A 13 -1.960 -8.549 -2.505 1.00 0.00 H new HETATM 0 H2 DCY A 13 -0.901 -6.341 -1.893 1.00 0.00 H new TER 210 DCY A 13