USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 74 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 Single : A 3 LYS NZ :NH3+ -118:sc= -0.11 (180deg=-0.667) USER MOD Single : A 6 SER OG : rot -59:sc= -0.831 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 2 3.225 0.835 -2.543 1.00 0.00 N ATOM 2 CA GLY A 2 3.872 -0.492 -2.331 1.00 0.00 C ATOM 3 C GLY A 2 3.528 -1.046 -0.943 1.00 0.00 C ATOM 4 O GLY A 2 3.142 -2.188 -0.803 1.00 0.00 O ATOM 0 HA2 GLY A 2 3.541 -1.191 -3.099 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.953 -0.396 -2.432 1.00 0.00 H new ATOM 8 N LYS A 3 3.683 -0.258 0.087 1.00 0.00 N ATOM 9 CA LYS A 3 3.379 -0.764 1.458 1.00 0.00 C ATOM 10 C LYS A 3 1.927 -0.455 1.828 1.00 0.00 C ATOM 11 O LYS A 3 1.396 -1.045 2.726 1.00 0.00 O ATOM 12 CB LYS A 3 4.315 -0.088 2.461 1.00 0.00 C ATOM 13 CG LYS A 3 5.712 0.023 1.850 1.00 0.00 C ATOM 14 CD LYS A 3 6.766 -0.046 2.958 1.00 0.00 C ATOM 15 CE LYS A 3 7.378 -1.448 2.996 1.00 0.00 C ATOM 16 NZ LYS A 3 8.155 -1.685 1.747 1.00 0.00 N ATOM 0 H LYS A 3 4.005 0.709 0.040 1.00 0.00 H new ATOM 0 HA LYS A 3 3.526 -1.844 1.481 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.938 0.902 2.718 1.00 0.00 H new ATOM 0 HB3 LYS A 3 4.354 -0.664 3.385 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.871 -0.782 1.133 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.807 0.961 1.302 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.544 0.697 2.781 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.313 0.190 3.921 1.00 0.00 H new ATOM 0 HE2 LYS A 3 8.027 -1.549 3.866 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.592 -2.197 3.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.738 -2.481 1.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 8.129 -0.831 1.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 9.141 -1.909 1.989 1.00 0.00 H new ATOM 30 N VAL A 4 1.315 0.443 1.109 1.00 0.00 N ATOM 31 CA VAL A 4 -0.041 0.934 1.215 1.00 0.00 C ATOM 32 C VAL A 4 -1.140 0.004 0.745 1.00 0.00 C ATOM 33 O VAL A 4 -1.989 -0.507 1.449 1.00 0.00 O ATOM 34 CB VAL A 4 0.011 1.915 0.216 1.00 0.00 C ATOM 35 CG1 VAL A 4 0.517 3.212 0.736 1.00 0.00 C ATOM 36 CG2 VAL A 4 0.895 1.325 -0.724 1.00 0.00 C ATOM 0 H VAL A 4 1.807 0.905 0.344 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.277 1.174 2.252 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.962 2.170 -0.204 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.541 3.943 -0.072 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -0.141 3.568 1.529 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.523 3.077 1.133 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.027 1.998 -1.571 1.00 0.00 H new ATOM 0 HG22 VAL A 4 1.860 1.143 -0.251 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.478 0.380 -1.072 1.00 0.00 H new ATOM 46 N LEU A 5 -0.978 -0.269 -0.506 1.00 0.00 N ATOM 47 CA LEU A 5 -1.708 -1.217 -1.265 1.00 0.00 C ATOM 48 C LEU A 5 -1.753 -2.353 -0.355 1.00 0.00 C ATOM 49 O LEU A 5 -2.392 -3.384 -0.441 1.00 0.00 O ATOM 50 CB LEU A 5 -0.668 -1.381 -2.196 1.00 0.00 C ATOM 51 CG LEU A 5 -0.818 -0.222 -3.077 1.00 0.00 C ATOM 52 CD1 LEU A 5 0.495 -0.171 -3.776 1.00 0.00 C ATOM 53 CD2 LEU A 5 -2.040 -0.519 -3.953 1.00 0.00 C ATOM 0 H LEU A 5 -0.271 0.208 -1.066 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.703 -1.032 -1.670 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.308 -1.394 -1.711 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.763 -2.318 -2.745 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.010 0.752 -2.627 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.504 0.668 -4.472 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.292 -0.043 -3.044 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.651 -1.100 -4.325 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.208 0.312 -4.638 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.865 -1.430 -4.525 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.918 -0.651 -3.320 1.00 0.00 H new ATOM 65 N SER A 6 -0.899 -2.022 0.491 1.00 0.00 N ATOM 66 CA SER A 6 -0.441 -2.717 1.574 1.00 0.00 C ATOM 67 C SER A 6 -0.766 -2.005 2.875 1.00 0.00 C ATOM 68 O SER A 6 -1.217 -2.613 3.825 1.00 0.00 O ATOM 69 CB SER A 6 1.002 -2.779 1.155 1.00 0.00 C ATOM 70 OG SER A 6 1.853 -3.138 2.235 1.00 0.00 O ATOM 0 H SER A 6 -0.438 -1.115 0.422 1.00 0.00 H new ATOM 0 HA SER A 6 -0.869 -3.694 1.798 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.115 -3.503 0.348 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.307 -1.810 0.759 1.00 0.00 H new ATOM 0 HG SER A 6 1.765 -2.478 2.954 1.00 0.00 H new ATOM 76 N LYS A 7 -0.578 -0.724 2.926 1.00 0.00 N ATOM 77 CA LYS A 7 -0.913 -0.010 4.139 1.00 0.00 C ATOM 78 C LYS A 7 -2.294 0.651 4.031 1.00 0.00 C ATOM 79 O LYS A 7 -2.895 0.983 5.034 1.00 0.00 O ATOM 80 CB LYS A 7 0.119 1.068 4.534 1.00 0.00 C ATOM 81 CG LYS A 7 1.566 0.555 4.515 1.00 0.00 C ATOM 82 CD LYS A 7 1.685 -0.852 5.128 1.00 0.00 C ATOM 83 CE LYS A 7 1.518 -0.760 6.642 1.00 0.00 C ATOM 84 NZ LYS A 7 1.903 -2.060 7.257 1.00 0.00 N ATOM 0 H LYS A 7 -0.204 -0.153 2.168 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.913 -0.770 4.920 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.031 1.913 3.852 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.116 1.438 5.532 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.931 0.535 3.488 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.203 1.246 5.066 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.925 -1.510 4.706 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.654 -1.287 4.884 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.139 0.042 7.040 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.485 -0.518 6.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.791 -2.002 8.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.293 -2.815 6.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.895 -2.272 7.028 1.00 0.00 H new ATOM 98 N ILE A 8 -2.764 0.965 2.838 1.00 0.00 N ATOM 99 CA ILE A 8 -3.976 1.696 2.682 1.00 0.00 C ATOM 100 C ILE A 8 -5.074 0.765 2.345 1.00 0.00 C ATOM 101 O ILE A 8 -6.088 0.550 2.979 1.00 0.00 O ATOM 102 CB ILE A 8 -3.706 2.515 1.481 1.00 0.00 C ATOM 103 CG1 ILE A 8 -2.939 3.708 1.877 1.00 0.00 C ATOM 104 CG2 ILE A 8 -4.877 2.828 0.701 1.00 0.00 C ATOM 105 CD1 ILE A 8 -1.766 3.063 2.476 1.00 0.00 C ATOM 0 H ILE A 8 -2.307 0.714 1.961 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.255 2.260 3.572 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.105 1.915 0.797 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.680 4.339 1.027 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.479 4.335 2.587 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.590 3.431 -0.161 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.344 1.904 0.358 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.584 3.386 1.315 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.074 3.826 2.833 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.081 2.439 3.313 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.270 2.444 1.729 1.00 0.00 H new ATOM 117 N PHE A 9 -4.723 0.242 1.264 1.00 0.00 N ATOM 118 CA PHE A 9 -5.376 -0.719 0.489 1.00 0.00 C ATOM 119 C PHE A 9 -5.159 -1.992 1.259 1.00 0.00 C ATOM 120 O PHE A 9 -5.968 -2.898 1.272 1.00 0.00 O ATOM 121 CB PHE A 9 -4.433 -0.667 -0.675 1.00 0.00 C ATOM 122 CG PHE A 9 -4.235 0.745 -1.256 1.00 0.00 C ATOM 123 CD1 PHE A 9 -5.240 1.424 -1.898 1.00 0.00 C ATOM 124 CD2 PHE A 9 -2.983 1.344 -1.172 1.00 0.00 C ATOM 125 CE1 PHE A 9 -4.977 2.692 -2.429 1.00 0.00 C ATOM 126 CE2 PHE A 9 -2.702 2.581 -1.700 1.00 0.00 C ATOM 127 CZ PHE A 9 -3.708 3.276 -2.339 1.00 0.00 C ATOM 0 H PHE A 9 -3.840 0.514 0.831 1.00 0.00 H new ATOM 0 HA PHE A 9 -6.432 -0.614 0.242 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.465 -1.060 -0.364 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.806 -1.324 -1.461 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -6.222 0.985 -1.992 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.192 0.810 -0.666 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.772 3.233 -2.920 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.711 3.002 -1.616 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.520 4.252 -2.762 1.00 0.00 H new