USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 87 hydrogens (0 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+ -127:sc= 0.125 (180deg=-0.0787) USER MOD Set 1.2: A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 HIS :FLIP no HE2:sc= -0.458 F(o=-2.3,f=-0.46) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -160:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ARG A 2 -5.227 3.360 -1.723 1.00 0.00 N ATOM 11 CA ARG A 2 -4.347 2.236 -1.683 1.00 0.00 C ATOM 12 C ARG A 2 -3.177 2.920 -1.070 1.00 0.00 C ATOM 13 O ARG A 2 -3.290 4.095 -0.711 1.00 0.00 O ATOM 14 CB ARG A 2 -3.957 1.622 -3.058 1.00 0.00 C ATOM 15 CG ARG A 2 -3.383 2.601 -4.101 1.00 0.00 C ATOM 16 CD ARG A 2 -2.854 1.869 -5.345 1.00 0.00 C ATOM 17 NE ARG A 2 -2.214 2.868 -6.265 1.00 0.00 N ATOM 18 CZ ARG A 2 -1.373 2.501 -7.280 1.00 0.00 C ATOM 19 NH1 ARG A 2 -1.099 1.187 -7.529 1.00 0.00 N ATOM 20 NH2 ARG A 2 -0.794 3.466 -8.053 1.00 0.00 N ATOM 0 HA ARG A 2 -4.774 1.371 -1.176 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.223 0.835 -2.886 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.840 1.146 -3.484 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.156 3.309 -4.398 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.577 3.180 -3.650 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.130 1.107 -5.054 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.669 1.356 -5.855 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.414 3.859 -6.128 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.524 0.460 -6.954 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.469 0.933 -8.290 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.990 4.450 -7.871 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.166 3.203 -8.812 1.00 0.00 H new ATOM 34 N CYS A 3 -2.023 2.235 -0.991 1.00 0.00 N ATOM 35 CA CYS A 3 -0.778 2.864 -0.702 1.00 0.00 C ATOM 36 C CYS A 3 0.046 2.093 -1.675 1.00 0.00 C ATOM 37 O CYS A 3 -0.300 0.944 -1.967 1.00 0.00 O ATOM 38 CB CYS A 3 -0.286 2.661 0.752 1.00 0.00 C ATOM 39 SG CYS A 3 1.301 3.485 1.080 1.00 0.00 S ATOM 0 H CYS A 3 -1.956 1.227 -1.131 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.775 3.951 -0.785 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.038 3.043 1.442 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.184 1.594 0.951 1.00 0.00 H new ATOM 44 N CYS A 4 1.106 2.706 -2.229 1.00 0.00 N ATOM 45 CA CYS A 4 1.913 2.082 -3.238 1.00 0.00 C ATOM 46 C CYS A 4 3.259 2.720 -3.079 1.00 0.00 C ATOM 47 O CYS A 4 3.835 3.233 -4.031 1.00 0.00 O ATOM 48 CB CYS A 4 1.367 2.317 -4.676 1.00 0.00 C ATOM 49 SG CYS A 4 2.212 1.408 -6.020 1.00 0.00 S ATOM 0 H CYS A 4 1.410 3.646 -1.976 1.00 0.00 H new ATOM 0 HA CYS A 4 1.929 0.999 -3.115 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.311 2.046 -4.690 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.425 3.383 -4.894 1.00 0.00 H new ATOM 54 N HIS A 5 3.814 2.706 -1.853 1.00 0.00 N ATOM 55 CA HIS A 5 5.193 3.031 -1.663 1.00 0.00 C ATOM 56 C HIS A 5 5.442 2.315 -0.374 1.00 0.00 C ATOM 57 O HIS A 5 4.464 2.114 0.350 1.00 0.00 O ATOM 58 CB HIS A 5 5.516 4.553 -1.571 1.00 0.00 C ATOM 59 CG HIS A 5 4.644 5.389 -0.664 1.00 0.00 C ATOM 60 ND1 HIS A 5 4.001 5.093 0.490 1.00 0.00 N flip ATOM 61 CD2 HIS A 5 4.452 6.726 -0.893 1.00 0.00 C flip ATOM 62 CE1 HIS A 5 3.415 6.246 0.937 1.00 0.00 C flip ATOM 63 NE2 HIS A 5 3.704 7.219 0.084 1.00 0.00 N flip ATOM 0 H HIS A 5 3.310 2.471 -0.998 1.00 0.00 H new ATOM 0 HA HIS A 5 5.824 2.743 -2.504 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.549 4.660 -1.240 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.459 4.972 -2.576 1.00 0.00 H new ATOM 0 HD1 HIS A 5 3.961 4.180 0.942 1.00 0.00 H new ATOM 0 HD2 HIS A 5 4.844 7.285 -1.730 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.819 6.346 1.832 1.00 0.00 H new ATOM 71 N PRO A 6 6.660 1.902 -0.028 1.00 0.00 N ATOM 72 CA PRO A 6 6.911 1.058 1.132 1.00 0.00 C ATOM 73 C PRO A 6 6.985 1.884 2.391 1.00 0.00 C ATOM 74 O PRO A 6 7.366 1.357 3.433 1.00 0.00 O ATOM 75 CB PRO A 6 8.270 0.403 0.840 1.00 0.00 C ATOM 76 CG PRO A 6 8.981 1.388 -0.090 1.00 0.00 C ATOM 77 CD PRO A 6 7.827 1.958 -0.915 1.00 0.00 C ATOM 0 HA PRO A 6 6.118 0.327 1.290 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.838 0.243 1.756 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.147 -0.571 0.367 1.00 0.00 H new ATOM 0 HG2 PRO A 6 9.504 2.165 0.466 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.721 0.891 -0.717 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.035 2.981 -1.229 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.663 1.373 -1.820 1.00 0.00 H new ATOM 85 N ALA A 7 6.571 3.170 2.357 1.00 0.00 N ATOM 86 CA ALA A 7 6.511 4.010 3.532 1.00 0.00 C ATOM 87 C ALA A 7 5.331 3.603 4.376 1.00 0.00 C ATOM 88 O ALA A 7 5.216 3.992 5.533 1.00 0.00 O ATOM 89 CB ALA A 7 6.370 5.507 3.197 1.00 0.00 C ATOM 0 H ALA A 7 6.272 3.638 1.502 1.00 0.00 H new ATOM 0 HA ALA A 7 7.453 3.874 4.063 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.330 6.084 4.121 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.226 5.829 2.604 1.00 0.00 H new ATOM 0 HB3 ALA A 7 5.454 5.668 2.629 1.00 0.00 H new ATOM 95 N CYS A 8 4.440 2.770 3.804 1.00 0.00 N ATOM 96 CA CYS A 8 3.344 2.163 4.511 1.00 0.00 C ATOM 97 C CYS A 8 3.762 0.797 4.998 1.00 0.00 C ATOM 98 O CYS A 8 2.936 0.011 5.456 1.00 0.00 O ATOM 99 CB CYS A 8 2.124 1.993 3.587 1.00 0.00 C ATOM 100 SG CYS A 8 1.413 3.591 3.100 1.00 0.00 S ATOM 0 H CYS A 8 4.481 2.509 2.819 1.00 0.00 H new ATOM 0 HA CYS A 8 3.076 2.809 5.347 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.419 1.440 2.695 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.365 1.398 4.094 1.00 0.00 H new ATOM 105 N GLY A 9 5.066 0.456 4.927 1.00 0.00 N ATOM 106 CA GLY A 9 5.588 -0.740 5.538 1.00 0.00 C ATOM 107 C GLY A 9 5.257 -1.902 4.663 1.00 0.00 C ATOM 108 O GLY A 9 5.756 -2.003 3.546 1.00 0.00 O ATOM 0 H GLY A 9 5.768 1.014 4.441 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.667 -0.659 5.668 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.157 -0.878 6.530 1.00 0.00 H new ATOM 112 N LYS A 10 4.372 -2.799 5.144 1.00 0.00 N ATOM 113 CA LYS A 10 3.952 -3.967 4.407 1.00 0.00 C ATOM 114 C LYS A 10 2.498 -3.825 4.098 1.00 0.00 C ATOM 115 O LYS A 10 1.835 -4.769 3.675 1.00 0.00 O ATOM 116 CB LYS A 10 4.170 -5.271 5.215 1.00 0.00 C ATOM 117 CG LYS A 10 3.602 -5.219 6.647 1.00 0.00 C ATOM 118 CD LYS A 10 3.747 -6.532 7.437 1.00 0.00 C ATOM 119 CE LYS A 10 2.904 -7.708 6.913 1.00 0.00 C ATOM 120 NZ LYS A 10 1.455 -7.398 6.948 1.00 0.00 N ATOM 0 H LYS A 10 3.937 -2.716 6.063 1.00 0.00 H new ATOM 0 HA LYS A 10 4.549 -4.036 3.498 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.707 -6.100 4.680 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.238 -5.482 5.265 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.104 -4.422 7.195 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.546 -4.954 6.596 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.796 -6.827 7.431 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.474 -6.345 8.476 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.202 -7.943 5.891 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.102 -8.595 7.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.951 -8.150 7.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.306 -6.490 7.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.090 -7.336 5.976 1.00 0.00 H new ATOM 134 N TYR A 11 1.972 -2.610 4.305 1.00 0.00 N ATOM 135 CA TYR A 11 0.569 -2.325 4.162 1.00 0.00 C ATOM 136 C TYR A 11 0.468 -1.420 2.980 1.00 0.00 C ATOM 137 O TYR A 11 -0.085 -0.326 3.066 1.00 0.00 O ATOM 138 CB TYR A 11 -0.039 -1.623 5.404 1.00 0.00 C ATOM 139 CG TYR A 11 0.176 -2.487 6.619 1.00 0.00 C ATOM 140 CD1 TYR A 11 -0.531 -3.692 6.770 1.00 0.00 C ATOM 141 CD2 TYR A 11 1.120 -2.128 7.597 1.00 0.00 C ATOM 142 CE1 TYR A 11 -0.288 -4.529 7.865 1.00 0.00 C ATOM 143 CE2 TYR A 11 1.366 -2.960 8.695 1.00 0.00 C ATOM 144 CZ TYR A 11 0.665 -4.169 8.825 1.00 0.00 C ATOM 145 OH TYR A 11 0.918 -5.042 9.905 1.00 0.00 O ATOM 0 H TYR A 11 2.529 -1.800 4.579 1.00 0.00 H new ATOM 0 HA TYR A 11 0.012 -3.255 4.045 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.427 -0.648 5.550 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.104 -1.448 5.252 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.269 -3.975 6.034 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.662 -1.199 7.500 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.836 -5.454 7.969 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.093 -2.673 9.440 1.00 0.00 H new ATOM 0 HH TYR A 11 1.605 -4.654 10.486 1.00 0.00 H new ATOM 155 N TYR A 12 1.007 -1.859 1.828 1.00 0.00 N ATOM 156 CA TYR A 12 0.913 -1.119 0.613 1.00 0.00 C ATOM 157 C TYR A 12 0.671 -2.193 -0.375 1.00 0.00 C ATOM 158 O TYR A 12 0.949 -3.358 -0.090 1.00 0.00 O ATOM 159 CB TYR A 12 2.141 -0.239 0.230 1.00 0.00 C ATOM 160 CG TYR A 12 3.417 -0.958 -0.117 1.00 0.00 C ATOM 161 CD1 TYR A 12 4.098 -1.785 0.790 1.00 0.00 C ATOM 162 CD2 TYR A 12 3.972 -0.749 -1.387 1.00 0.00 C ATOM 163 CE1 TYR A 12 5.275 -2.441 0.402 1.00 0.00 C ATOM 164 CE2 TYR A 12 5.156 -1.375 -1.770 1.00 0.00 C ATOM 165 CZ TYR A 12 5.793 -2.254 -0.888 1.00 0.00 C ATOM 166 OH TYR A 12 6.933 -2.962 -1.318 1.00 0.00 O ATOM 0 H TYR A 12 1.514 -2.740 1.741 1.00 0.00 H new ATOM 0 HA TYR A 12 0.138 -0.355 0.682 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.860 0.382 -0.621 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.347 0.434 1.062 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.714 -1.917 1.791 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.472 -0.090 -2.082 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.784 -3.092 1.098 1.00 0.00 H new ATOM 0 HE2 TYR A 12 5.580 -1.182 -2.744 1.00 0.00 H new ATOM 0 HH TYR A 12 7.148 -2.707 -2.239 1.00 0.00 H new ATOM 176 N SER A 13 0.122 -1.817 -1.542 1.00 0.00 N ATOM 177 CA SER A 13 -0.498 -2.761 -2.437 1.00 0.00 C ATOM 178 C SER A 13 0.423 -3.163 -3.533 1.00 0.00 C ATOM 179 O SER A 13 0.082 -3.947 -4.414 1.00 0.00 O ATOM 180 CB SER A 13 -1.756 -2.134 -3.069 1.00 0.00 C ATOM 181 OG SER A 13 -2.548 -1.521 -2.055 1.00 0.00 O ATOM 0 H SER A 13 0.104 -0.853 -1.874 1.00 0.00 H new ATOM 0 HA SER A 13 -0.758 -3.643 -1.851 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.469 -1.395 -3.817 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.336 -2.900 -3.584 1.00 0.00 H new ATOM 0 HG SER A 13 -3.466 -1.409 -2.380 1.00 0.00 H new ATOM 187 N CYS A 14 1.636 -2.620 -3.480 1.00 0.00 N ATOM 188 CA CYS A 14 2.612 -2.765 -4.532 1.00 0.00 C ATOM 189 C CYS A 14 3.815 -3.534 -3.963 1.00 0.00 C ATOM 190 O CYS A 14 4.974 -3.191 -4.218 1.00 0.00 O ATOM 191 CB CYS A 14 3.050 -1.392 -5.090 1.00 0.00 C ATOM 192 SG CYS A 14 1.618 -0.519 -5.806 1.00 0.00 S ATOM 0 H CYS A 14 1.963 -2.062 -2.692 1.00 0.00 H new ATOM 0 HA CYS A 14 2.173 -3.316 -5.364 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.491 -0.792 -4.294 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.819 -1.529 -5.850 1.00 0.00 H new