USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -149:sc= 0.834 (180deg=0.421) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N ILE A 4 -2.841 -0.343 -3.553 1.00 0.00 N ATOM 55 CA ILE A 4 -4.214 0.100 -3.751 1.00 0.00 C ATOM 56 C ILE A 4 -4.678 1.323 -2.983 1.00 0.00 C ATOM 57 O ILE A 4 -5.587 2.007 -3.426 1.00 0.00 O ATOM 58 CB ILE A 4 -5.219 -1.040 -3.570 1.00 0.00 C ATOM 59 CG1 ILE A 4 -5.173 -1.667 -2.155 1.00 0.00 C ATOM 60 CG2 ILE A 4 -4.959 -2.082 -4.681 1.00 0.00 C ATOM 61 CD1 ILE A 4 -6.271 -2.715 -1.924 1.00 0.00 C ATOM 0 HA ILE A 4 -4.187 0.431 -4.789 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.231 -0.644 -3.661 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.199 -2.131 -2.001 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -5.271 -0.877 -1.411 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -5.662 -2.908 -4.577 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.091 -1.614 -5.657 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.940 -2.460 -4.594 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -6.184 -3.116 -0.914 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.249 -2.250 -2.047 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -6.160 -3.524 -2.647 1.00 0.00 H new ATOM 73 N LEU A 5 -4.107 1.605 -1.799 1.00 0.00 N ATOM 74 CA LEU A 5 -4.325 2.773 -0.961 1.00 0.00 C ATOM 75 C LEU A 5 -4.580 4.109 -1.656 1.00 0.00 C ATOM 76 O LEU A 5 -5.512 4.825 -1.298 1.00 0.00 O ATOM 77 CB LEU A 5 -3.132 2.916 0.018 1.00 0.00 C ATOM 78 CG LEU A 5 -2.781 1.628 0.802 1.00 0.00 C ATOM 79 CD1 LEU A 5 -1.560 1.870 1.699 1.00 0.00 C ATOM 80 CD2 LEU A 5 -3.956 1.106 1.644 1.00 0.00 C ATOM 0 H LEU A 5 -3.431 0.966 -1.381 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.270 2.567 -0.459 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.254 3.233 -0.545 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.358 3.709 0.731 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.550 0.861 0.063 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.323 0.957 2.245 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.707 2.156 1.083 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.781 2.669 2.407 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.652 0.202 2.172 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.251 1.866 2.367 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.799 0.879 0.991 1.00 0.00 H new ATOM 92 N ALA A 6 -3.797 4.466 -2.695 1.00 0.00 N ATOM 93 CA ALA A 6 -4.035 5.661 -3.490 1.00 0.00 C ATOM 94 C ALA A 6 -5.376 5.634 -4.237 1.00 0.00 C ATOM 95 O ALA A 6 -6.171 6.573 -4.208 1.00 0.00 O ATOM 96 CB ALA A 6 -2.881 5.796 -4.499 1.00 0.00 C ATOM 0 H ALA A 6 -2.986 3.926 -2.996 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.080 6.514 -2.813 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.034 6.686 -5.110 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.936 5.882 -3.962 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.854 4.915 -5.141 1.00 0.00 H new ATOM 102 N SER A 7 -5.697 4.499 -4.879 1.00 0.00 N ATOM 103 CA SER A 7 -6.987 4.220 -5.483 1.00 0.00 C ATOM 104 C SER A 7 -8.121 4.061 -4.480 1.00 0.00 C ATOM 105 O SER A 7 -9.275 4.375 -4.753 1.00 0.00 O ATOM 106 CB SER A 7 -6.971 2.911 -6.318 1.00 0.00 C ATOM 107 OG SER A 7 -5.847 2.873 -7.195 1.00 0.00 O ATOM 0 H SER A 7 -5.035 3.731 -4.989 1.00 0.00 H new ATOM 0 HA SER A 7 -7.166 5.096 -6.106 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.943 2.050 -5.650 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.891 2.835 -6.898 1.00 0.00 H new ATOM 0 HG SER A 7 -5.860 2.038 -7.708 1.00 0.00 H new ATOM 113 N LEU A 8 -7.850 3.547 -3.269 1.00 0.00 N ATOM 114 CA LEU A 8 -8.814 3.540 -2.186 1.00 0.00 C ATOM 115 C LEU A 8 -9.172 4.923 -1.693 1.00 0.00 C ATOM 116 O LEU A 8 -10.349 5.211 -1.475 1.00 0.00 O ATOM 117 CB LEU A 8 -8.398 2.646 -0.990 1.00 0.00 C ATOM 118 CG LEU A 8 -8.333 1.133 -1.301 1.00 0.00 C ATOM 119 CD1 LEU A 8 -7.816 0.366 -0.075 1.00 0.00 C ATOM 120 CD2 LEU A 8 -9.692 0.548 -1.719 1.00 0.00 C ATOM 0 H LEU A 8 -6.953 3.127 -3.026 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.705 3.101 -2.635 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.420 2.971 -0.634 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.103 2.805 -0.174 1.00 0.00 H new ATOM 0 HG LEU A 8 -7.651 1.019 -2.143 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.774 -0.699 -0.303 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.818 0.722 0.183 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.489 0.530 0.767 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.582 -0.517 -1.924 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.412 0.690 -0.913 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.046 1.056 -2.616 1.00 0.00 H new ATOM 132 N ALA A 9 -8.182 5.837 -1.586 1.00 0.00 N ATOM 133 CA ALA A 9 -8.419 7.245 -1.333 1.00 0.00 C ATOM 134 C ALA A 9 -9.301 7.856 -2.412 1.00 0.00 C ATOM 135 O ALA A 9 -10.265 8.555 -2.123 1.00 0.00 O ATOM 136 CB ALA A 9 -7.080 8.005 -1.201 1.00 0.00 C ATOM 0 H ALA A 9 -7.194 5.600 -1.676 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.953 7.337 -0.387 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.278 9.060 -1.011 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.506 7.589 -0.373 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.511 7.903 -2.125 1.00 0.00 H new ATOM 142 N ALA A 10 -9.044 7.512 -3.685 1.00 0.00 N ATOM 143 CA ALA A 10 -9.874 7.881 -4.807 1.00 0.00 C ATOM 144 C ALA A 10 -11.321 7.374 -4.782 1.00 0.00 C ATOM 145 O ALA A 10 -12.264 8.087 -5.112 1.00 0.00 O ATOM 146 CB ALA A 10 -9.223 7.316 -6.087 1.00 0.00 C ATOM 0 H ALA A 10 -8.231 6.957 -3.952 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.935 8.969 -4.766 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.831 7.581 -6.952 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.224 7.737 -6.203 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.153 6.231 -6.011 1.00 0.00 H new ATOM 152 N LYS A 11 -11.532 6.098 -4.419 1.00 0.00 N ATOM 153 CA LYS A 11 -12.835 5.464 -4.480 1.00 0.00 C ATOM 154 C LYS A 11 -13.703 5.722 -3.264 1.00 0.00 C ATOM 155 O LYS A 11 -14.914 5.921 -3.363 1.00 0.00 O ATOM 156 CB LYS A 11 -12.646 3.925 -4.677 1.00 0.00 C ATOM 157 CG LYS A 11 -13.930 3.065 -4.801 1.00 0.00 C ATOM 158 CD LYS A 11 -14.429 2.518 -3.446 1.00 0.00 C ATOM 159 CE LYS A 11 -15.893 2.074 -3.404 1.00 0.00 C ATOM 160 NZ LYS A 11 -16.302 1.953 -1.985 1.00 0.00 N ATOM 0 H LYS A 11 -10.793 5.485 -4.075 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.361 5.908 -5.325 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.047 3.770 -5.575 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.065 3.545 -3.837 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.718 3.664 -5.256 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.736 2.229 -5.474 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -13.804 1.670 -3.166 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -14.281 3.288 -2.688 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.524 2.797 -3.921 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.015 1.120 -3.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.021 1.207 -1.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -15.474 1.709 -1.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -16.698 2.858 -1.660 1.00 0.00 H new ATOM 174 N PHE A 12 -13.119 5.671 -2.051 1.00 0.00 N ATOM 175 CA PHE A 12 -13.873 5.882 -0.829 1.00 0.00 C ATOM 176 C PHE A 12 -13.958 7.343 -0.486 1.00 0.00 C ATOM 177 O PHE A 12 -14.863 7.788 0.215 1.00 0.00 O ATOM 178 CB PHE A 12 -13.244 5.112 0.357 1.00 0.00 C ATOM 179 CG PHE A 12 -13.720 3.685 0.364 1.00 0.00 C ATOM 180 CD1 PHE A 12 -14.926 3.367 1.010 1.00 0.00 C ATOM 181 CD2 PHE A 12 -12.953 2.648 -0.195 1.00 0.00 C ATOM 182 CE1 PHE A 12 -15.340 2.035 1.138 1.00 0.00 C ATOM 183 CE2 PHE A 12 -13.370 1.313 -0.080 1.00 0.00 C ATOM 184 CZ PHE A 12 -14.559 1.007 0.595 1.00 0.00 C ATOM 0 H PHE A 12 -12.127 5.485 -1.905 1.00 0.00 H new ATOM 0 HA PHE A 12 -14.879 5.501 -1.005 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.157 5.140 0.282 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -13.511 5.596 1.296 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -15.541 4.158 1.413 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.036 2.880 -0.717 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -16.259 1.801 1.654 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -12.775 0.522 -0.512 1.00 0.00 H new ATOM 0 HZ PHE A 12 -14.873 -0.021 0.697 1.00 0.00 H new ATOM 194 N GLY A 13 -13.055 8.130 -1.071 1.00 0.00 N ATOM 195 CA GLY A 13 -13.201 9.555 -1.156 1.00 0.00 C ATOM 196 C GLY A 13 -13.520 9.976 -2.555 1.00 0.00 C ATOM 197 O GLY A 13 -12.601 10.388 -3.250 1.00 0.00 O ATOM 0 H GLY A 13 -12.199 7.778 -1.499 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -13.993 9.884 -0.483 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.282 10.039 -0.827 1.00 0.00 H new ATOM 201 N PRO A 14 -14.762 10.024 -3.035 1.00 0.00 N ATOM 202 CA PRO A 14 -15.111 10.864 -4.182 1.00 0.00 C ATOM 203 C PRO A 14 -14.863 12.316 -3.831 1.00 0.00 C ATOM 204 O PRO A 14 -14.543 13.114 -4.705 1.00 0.00 O ATOM 205 CB PRO A 14 -16.586 10.543 -4.454 1.00 0.00 C ATOM 206 CG PRO A 14 -17.134 10.064 -3.103 1.00 0.00 C ATOM 207 CD PRO A 14 -15.935 9.351 -2.472 1.00 0.00 C ATOM 0 HA PRO A 14 -14.515 10.677 -5.075 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.124 11.422 -4.811 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.690 9.774 -5.219 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.476 10.897 -2.489 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -17.982 9.391 -3.228 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -15.954 9.432 -1.385 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -15.935 8.288 -2.713 1.00 0.00 H new ATOM 215 N LYS A 15 -14.956 12.654 -2.525 1.00 0.00 N ATOM 216 CA LYS A 15 -14.437 13.884 -1.973 1.00 0.00 C ATOM 217 C LYS A 15 -12.927 14.021 -2.168 1.00 0.00 C ATOM 218 O LYS A 15 -12.433 15.047 -2.622 1.00 0.00 O ATOM 219 CB LYS A 15 -14.674 13.944 -0.440 1.00 0.00 C ATOM 220 CG LYS A 15 -16.144 13.891 0.011 1.00 0.00 C ATOM 221 CD LYS A 15 -16.234 13.986 1.548 1.00 0.00 C ATOM 222 CE LYS A 15 -17.660 13.928 2.109 1.00 0.00 C ATOM 223 NZ LYS A 15 -17.633 14.024 3.590 1.00 0.00 N ATOM 0 H LYS A 15 -15.405 12.057 -1.830 1.00 0.00 H new ATOM 0 HA LYS A 15 -14.962 14.681 -2.500 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.141 13.114 0.024 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -14.229 14.863 -0.058 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -16.701 14.710 -0.444 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -16.604 12.964 -0.331 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -15.653 13.173 1.984 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -15.769 14.918 1.869 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -18.255 14.743 1.695 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -18.140 12.997 1.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -18.605 13.984 3.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -17.082 13.232 3.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -17.193 14.923 3.872 1.00 0.00 H new