USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 94 hydrogens (2 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 Set 1.1: A 10 LYS NZ :NH3+ -124:sc= 0.0356 (180deg=0) USER MOD Set 1.2: A 11 TYR OH : rot 180:sc= 0.0354 USER MOD Single : A 1 GLY N :NH3+ -129:sc= 0.0696 (180deg=0) USER MOD Single : A 5 HIS :FLIP no HD1:sc= 0 F(o=-0.83,f=0) USER MOD Single : A 12 TYR OH : rot -83:sc= 1.24 USER MOD Single : A 13 SER OG : rot -94:sc= 2.17 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.946 3.757 -1.479 1.00 0.00 N ATOM 2 CA GLY A 1 -6.611 4.020 -2.068 1.00 0.00 C ATOM 3 C GLY A 1 -5.863 2.739 -2.223 1.00 0.00 C ATOM 4 O GLY A 1 -6.445 1.660 -2.320 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.678 4.213 -2.060 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.116 2.731 -1.449 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.981 4.142 -0.513 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.721 4.506 -3.037 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.051 4.703 -1.430 1.00 0.00 H new ATOM 10 N ARG A 2 -4.521 2.814 -2.246 1.00 0.00 N ATOM 11 CA ARG A 2 -3.660 1.675 -2.244 1.00 0.00 C ATOM 12 C ARG A 2 -2.582 2.296 -1.432 1.00 0.00 C ATOM 13 O ARG A 2 -2.471 3.524 -1.451 1.00 0.00 O ATOM 14 CB ARG A 2 -3.083 1.281 -3.629 1.00 0.00 C ATOM 15 CG ARG A 2 -4.172 0.960 -4.671 1.00 0.00 C ATOM 16 CD ARG A 2 -3.643 0.679 -6.084 1.00 0.00 C ATOM 17 NE ARG A 2 -2.885 -0.614 -6.078 1.00 0.00 N ATOM 18 CZ ARG A 2 -2.483 -1.241 -7.226 1.00 0.00 C ATOM 19 NH1 ARG A 2 -2.716 -0.689 -8.450 1.00 0.00 N ATOM 20 NH2 ARG A 2 -1.844 -2.444 -7.138 1.00 0.00 N ATOM 0 H ARG A 2 -4.018 3.701 -2.267 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.135 0.752 -1.910 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.462 2.095 -4.002 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.434 0.413 -3.512 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.738 0.093 -4.330 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.869 1.797 -4.718 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.471 0.626 -6.791 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -2.996 1.492 -6.411 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.659 -1.044 -5.181 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.198 0.207 -8.522 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.408 -1.172 -9.294 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.672 -2.864 -6.225 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.539 -2.923 -7.985 1.00 0.00 H new ATOM 34 N CYS A 3 -1.786 1.503 -0.696 1.00 0.00 N ATOM 35 CA CYS A 3 -0.689 2.019 0.071 1.00 0.00 C ATOM 36 C CYS A 3 0.462 1.776 -0.848 1.00 0.00 C ATOM 37 O CYS A 3 0.949 0.653 -0.985 1.00 0.00 O ATOM 38 CB CYS A 3 -0.511 1.303 1.420 1.00 0.00 C ATOM 39 SG CYS A 3 0.351 2.323 2.648 1.00 0.00 S ATOM 0 H CYS A 3 -1.902 0.492 -0.630 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.818 3.062 0.359 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.490 1.023 1.810 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.047 0.379 1.265 1.00 0.00 H new ATOM 44 N CYS A 4 0.815 2.835 -1.598 1.00 0.00 N ATOM 45 CA CYS A 4 1.452 2.700 -2.876 1.00 0.00 C ATOM 46 C CYS A 4 2.720 3.482 -2.803 1.00 0.00 C ATOM 47 O CYS A 4 2.959 4.381 -3.602 1.00 0.00 O ATOM 48 CB CYS A 4 0.545 3.292 -3.990 1.00 0.00 C ATOM 49 SG CYS A 4 0.886 2.677 -5.665 1.00 0.00 S ATOM 0 H CYS A 4 0.657 3.802 -1.315 1.00 0.00 H new ATOM 0 HA CYS A 4 1.638 1.652 -3.110 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.495 3.076 -3.744 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.654 4.377 -3.988 1.00 0.00 H new ATOM 54 N HIS A 5 3.572 3.184 -1.815 1.00 0.00 N ATOM 55 CA HIS A 5 4.801 3.886 -1.660 1.00 0.00 C ATOM 56 C HIS A 5 5.498 2.914 -0.767 1.00 0.00 C ATOM 57 O HIS A 5 4.787 2.171 -0.084 1.00 0.00 O ATOM 58 CB HIS A 5 4.653 5.272 -0.974 1.00 0.00 C ATOM 59 CG HIS A 5 3.597 5.306 0.101 1.00 0.00 C ATOM 60 ND1 HIS A 5 3.670 4.935 1.397 1.00 0.00 N flip ATOM 61 CD2 HIS A 5 2.310 5.722 -0.124 1.00 0.00 C flip ATOM 62 CE1 HIS A 5 2.433 5.132 1.949 1.00 0.00 C flip ATOM 63 NE2 HIS A 5 1.630 5.609 1.008 1.00 0.00 N flip ATOM 0 H HIS A 5 3.410 2.455 -1.121 1.00 0.00 H new ATOM 0 HA HIS A 5 5.296 4.140 -2.597 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.611 5.556 -0.539 1.00 0.00 H new ATOM 0 HB3 HIS A 5 4.413 6.018 -1.731 1.00 0.00 H new ATOM 0 HD2 HIS A 5 1.917 6.081 -1.064 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.158 4.933 2.974 1.00 0.00 H new ATOM 0 HE2 HIS A 5 0.647 5.850 1.135 1.00 0.00 H new ATOM 71 N PRO A 6 6.828 2.836 -0.746 1.00 0.00 N ATOM 72 CA PRO A 6 7.540 1.789 -0.033 1.00 0.00 C ATOM 73 C PRO A 6 7.600 2.141 1.424 1.00 0.00 C ATOM 74 O PRO A 6 7.830 1.265 2.254 1.00 0.00 O ATOM 75 CB PRO A 6 8.952 1.792 -0.647 1.00 0.00 C ATOM 76 CG PRO A 6 9.119 3.186 -1.263 1.00 0.00 C ATOM 77 CD PRO A 6 7.698 3.545 -1.692 1.00 0.00 C ATOM 0 HA PRO A 6 7.063 0.812 -0.116 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.712 1.603 0.111 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.055 1.013 -1.402 1.00 0.00 H new ATOM 0 HG2 PRO A 6 9.516 3.901 -0.542 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.805 3.173 -2.110 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.533 4.622 -1.650 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.504 3.232 -2.718 1.00 0.00 H new ATOM 85 N ALA A 7 7.398 3.428 1.761 1.00 0.00 N ATOM 86 CA ALA A 7 7.424 3.912 3.116 1.00 0.00 C ATOM 87 C ALA A 7 6.020 3.811 3.640 1.00 0.00 C ATOM 88 O ALA A 7 5.439 4.792 4.095 1.00 0.00 O ATOM 89 CB ALA A 7 7.889 5.382 3.199 1.00 0.00 C ATOM 0 H ALA A 7 7.211 4.158 1.073 1.00 0.00 H new ATOM 0 HA ALA A 7 8.129 3.319 3.699 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.893 5.704 4.240 1.00 0.00 H new ATOM 0 HB2 ALA A 7 8.895 5.469 2.788 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.208 6.012 2.627 1.00 0.00 H new ATOM 95 N CYS A 8 5.437 2.600 3.539 1.00 0.00 N ATOM 96 CA CYS A 8 4.093 2.314 3.957 1.00 0.00 C ATOM 97 C CYS A 8 4.259 1.514 5.210 1.00 0.00 C ATOM 98 O CYS A 8 4.266 2.049 6.314 1.00 0.00 O ATOM 99 CB CYS A 8 3.268 1.521 2.893 1.00 0.00 C ATOM 100 SG CYS A 8 1.621 1.007 3.496 1.00 0.00 S ATOM 0 H CYS A 8 5.919 1.788 3.152 1.00 0.00 H new ATOM 0 HA CYS A 8 3.527 3.234 4.104 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.146 2.139 2.003 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.830 0.637 2.592 1.00 0.00 H new ATOM 105 N GLY A 9 4.369 0.185 5.070 1.00 0.00 N ATOM 106 CA GLY A 9 4.297 -0.717 6.166 1.00 0.00 C ATOM 107 C GLY A 9 3.780 -1.884 5.410 1.00 0.00 C ATOM 108 O GLY A 9 3.810 -1.869 4.176 1.00 0.00 O ATOM 0 H GLY A 9 4.512 -0.273 4.170 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.264 -0.903 6.633 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.622 -0.382 6.953 1.00 0.00 H new ATOM 112 N LYS A 10 3.242 -2.892 6.125 1.00 0.00 N ATOM 113 CA LYS A 10 2.891 -4.196 5.607 1.00 0.00 C ATOM 114 C LYS A 10 1.528 -4.185 4.962 1.00 0.00 C ATOM 115 O LYS A 10 0.884 -5.221 4.814 1.00 0.00 O ATOM 116 CB LYS A 10 2.901 -5.268 6.731 1.00 0.00 C ATOM 117 CG LYS A 10 2.016 -4.934 7.946 1.00 0.00 C ATOM 118 CD LYS A 10 1.959 -6.076 8.975 1.00 0.00 C ATOM 119 CE LYS A 10 0.959 -5.831 10.116 1.00 0.00 C ATOM 120 NZ LYS A 10 1.339 -4.653 10.932 1.00 0.00 N ATOM 0 H LYS A 10 3.038 -2.799 7.120 1.00 0.00 H new ATOM 0 HA LYS A 10 3.641 -4.447 4.857 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.574 -6.219 6.311 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.927 -5.407 7.073 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.396 -4.034 8.430 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.006 -4.710 7.603 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.693 -7.001 8.463 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.953 -6.221 9.399 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.038 -5.680 9.701 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.909 -6.714 10.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.428 -4.935 11.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.249 -4.277 10.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.607 -3.919 10.844 1.00 0.00 H new ATOM 134 N TYR A 11 1.074 -2.990 4.552 1.00 0.00 N ATOM 135 CA TYR A 11 -0.194 -2.784 3.904 1.00 0.00 C ATOM 136 C TYR A 11 0.117 -2.375 2.497 1.00 0.00 C ATOM 137 O TYR A 11 -0.776 -1.983 1.746 1.00 0.00 O ATOM 138 CB TYR A 11 -1.032 -1.675 4.584 1.00 0.00 C ATOM 139 CG TYR A 11 -1.142 -1.971 6.058 1.00 0.00 C ATOM 140 CD1 TYR A 11 -1.816 -3.122 6.501 1.00 0.00 C ATOM 141 CD2 TYR A 11 -0.526 -1.134 7.006 1.00 0.00 C ATOM 142 CE1 TYR A 11 -1.881 -3.426 7.865 1.00 0.00 C ATOM 143 CE2 TYR A 11 -0.589 -1.437 8.372 1.00 0.00 C ATOM 144 CZ TYR A 11 -1.271 -2.581 8.801 1.00 0.00 C ATOM 145 OH TYR A 11 -1.329 -2.880 10.176 1.00 0.00 O ATOM 0 H TYR A 11 1.607 -2.129 4.674 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.785 -3.698 3.957 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.564 -0.703 4.430 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.024 -1.626 4.136 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.287 -3.777 5.783 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.000 -0.250 6.678 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.402 -4.312 8.196 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.112 -0.789 9.093 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.853 -2.189 10.681 1.00 0.00 H new ATOM 155 N TYR A 12 1.419 -2.476 2.130 1.00 0.00 N ATOM 156 CA TYR A 12 2.012 -2.138 0.860 1.00 0.00 C ATOM 157 C TYR A 12 1.298 -2.891 -0.235 1.00 0.00 C ATOM 158 O TYR A 12 1.338 -4.119 -0.302 1.00 0.00 O ATOM 159 CB TYR A 12 3.532 -2.462 0.861 1.00 0.00 C ATOM 160 CG TYR A 12 4.231 -2.113 -0.427 1.00 0.00 C ATOM 161 CD1 TYR A 12 4.121 -0.829 -0.990 1.00 0.00 C ATOM 162 CD2 TYR A 12 4.995 -3.086 -1.094 1.00 0.00 C ATOM 163 CE1 TYR A 12 4.745 -0.528 -2.208 1.00 0.00 C ATOM 164 CE2 TYR A 12 5.631 -2.785 -2.304 1.00 0.00 C ATOM 165 CZ TYR A 12 5.500 -1.508 -2.860 1.00 0.00 C ATOM 166 OH TYR A 12 6.024 -1.255 -4.139 1.00 0.00 O ATOM 0 H TYR A 12 2.118 -2.827 2.785 1.00 0.00 H new ATOM 0 HA TYR A 12 1.906 -1.068 0.683 1.00 0.00 H new ATOM 0 HB2 TYR A 12 4.008 -1.922 1.679 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.667 -3.525 1.060 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.550 -0.068 -0.479 1.00 0.00 H new ATOM 0 HD2 TYR A 12 5.092 -4.074 -0.669 1.00 0.00 H new ATOM 0 HE1 TYR A 12 4.643 0.456 -2.641 1.00 0.00 H new ATOM 0 HE2 TYR A 12 6.221 -3.537 -2.807 1.00 0.00 H new ATOM 0 HH TYR A 12 5.335 -1.426 -4.815 1.00 0.00 H new ATOM 176 N SER A 13 0.575 -2.135 -1.083 1.00 0.00 N ATOM 177 CA SER A 13 -0.442 -2.698 -1.933 1.00 0.00 C ATOM 178 C SER A 13 -0.180 -2.222 -3.328 1.00 0.00 C ATOM 179 O SER A 13 -1.051 -2.262 -4.192 1.00 0.00 O ATOM 180 CB SER A 13 -1.872 -2.336 -1.441 1.00 0.00 C ATOM 181 OG SER A 13 -1.853 -1.252 -0.513 1.00 0.00 O ATOM 0 H SER A 13 0.693 -1.127 -1.183 1.00 0.00 H new ATOM 0 HA SER A 13 -0.398 -3.787 -1.904 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.495 -2.072 -2.296 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.327 -3.208 -0.972 1.00 0.00 H new ATOM 0 HG SER A 13 -1.819 -1.604 0.401 1.00 0.00 H new ATOM 187 N CYS A 14 1.076 -1.818 -3.589 1.00 0.00 N ATOM 188 CA CYS A 14 1.569 -1.637 -4.935 1.00 0.00 C ATOM 189 C CYS A 14 2.891 -2.410 -5.008 1.00 0.00 C ATOM 190 O CYS A 14 3.917 -1.876 -5.449 1.00 0.00 O ATOM 191 CB CYS A 14 1.840 -0.167 -5.323 1.00 0.00 C ATOM 192 SG CYS A 14 0.289 0.750 -5.540 1.00 0.00 S ATOM 0 H CYS A 14 1.764 -1.612 -2.864 1.00 0.00 H new ATOM 0 HA CYS A 14 0.806 -1.990 -5.628 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.443 0.311 -4.551 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.418 -0.132 -6.246 1.00 0.00 H new HETATM 197 N NH2 A 15 2.866 -3.691 -4.546 1.00 0.00 N TER 200 NH2 A 15