USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 123 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 6 LYS NZ :NH3+ -117:sc= -0.0224 (180deg=-0.192) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 66:sc= 0.0383 USER MOD Single : A 14 LYS NZ :NH3+ 148:sc= -0.212 (180deg=-1.08) USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 4 -0.115 -0.116 -9.903 1.00 0.00 N ATOM 58 CA VAL A 4 -0.850 -0.531 -8.720 1.00 0.00 C ATOM 59 C VAL A 4 0.113 -0.524 -7.541 1.00 0.00 C ATOM 60 O VAL A 4 -0.273 -0.692 -6.384 1.00 0.00 O ATOM 61 CB VAL A 4 -1.466 -1.934 -8.881 1.00 0.00 C ATOM 62 CG1 VAL A 4 -2.340 -2.275 -7.685 1.00 0.00 C ATOM 63 CG2 VAL A 4 -2.261 -2.022 -10.175 1.00 0.00 C ATOM 0 HA VAL A 4 -1.675 0.162 -8.559 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.657 -2.663 -8.928 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.766 -3.270 -7.817 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.737 -2.256 -6.777 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.144 -1.544 -7.602 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.689 -3.020 -10.272 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.062 -1.283 -10.161 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.602 -1.826 -11.021 1.00 0.00 H new ATOM 73 N PHE A 5 1.382 -0.307 -7.880 1.00 0.00 N ATOM 74 CA PHE A 5 2.474 -0.240 -6.931 1.00 0.00 C ATOM 75 C PHE A 5 2.150 0.682 -5.767 1.00 0.00 C ATOM 76 O PHE A 5 2.689 0.537 -4.669 1.00 0.00 O ATOM 77 CB PHE A 5 3.723 0.246 -7.671 1.00 0.00 C ATOM 78 CG PHE A 5 4.974 0.209 -6.840 1.00 0.00 C ATOM 79 CD1 PHE A 5 5.737 -0.946 -6.764 1.00 0.00 C ATOM 80 CD2 PHE A 5 5.387 1.328 -6.136 1.00 0.00 C ATOM 81 CE1 PHE A 5 6.888 -0.983 -6.001 1.00 0.00 C ATOM 82 CE2 PHE A 5 6.538 1.297 -5.371 1.00 0.00 C ATOM 83 CZ PHE A 5 7.289 0.140 -5.304 1.00 0.00 C ATOM 0 H PHE A 5 1.679 -0.171 -8.846 1.00 0.00 H new ATOM 0 HA PHE A 5 2.645 -1.231 -6.510 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.870 -0.369 -8.559 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.556 1.267 -8.014 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.428 -1.827 -7.307 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.803 2.235 -6.185 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.474 -1.889 -5.950 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.849 2.176 -4.827 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.189 0.113 -4.707 1.00 0.00 H new ATOM 93 N LYS A 6 1.260 1.619 -6.017 1.00 0.00 N ATOM 94 CA LYS A 6 0.839 2.569 -4.998 1.00 0.00 C ATOM 95 C LYS A 6 -0.007 1.868 -3.946 1.00 0.00 C ATOM 96 O LYS A 6 0.122 2.134 -2.751 1.00 0.00 O ATOM 97 CB LYS A 6 0.051 3.719 -5.629 1.00 0.00 C ATOM 98 CG LYS A 6 -0.322 4.814 -4.643 1.00 0.00 C ATOM 99 CD LYS A 6 -0.625 6.124 -5.353 1.00 0.00 C ATOM 100 CE LYS A 6 -1.719 6.903 -4.641 1.00 0.00 C ATOM 101 NZ LYS A 6 -3.051 6.257 -4.795 1.00 0.00 N ATOM 0 H LYS A 6 0.809 1.747 -6.923 1.00 0.00 H new ATOM 0 HA LYS A 6 1.728 2.981 -4.520 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.642 4.154 -6.435 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.859 3.321 -6.079 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.192 4.503 -4.064 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.495 4.962 -3.936 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.280 6.729 -5.404 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -0.931 5.921 -6.379 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.476 6.985 -3.582 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.759 7.917 -5.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.688 6.895 -5.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.946 5.367 -5.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.451 6.057 -3.856 1.00 0.00 H new ATOM 115 N ARG A 7 -0.861 0.956 -4.398 1.00 0.00 N ATOM 116 CA ARG A 7 -1.713 0.204 -3.490 1.00 0.00 C ATOM 117 C ARG A 7 -0.860 -0.666 -2.577 1.00 0.00 C ATOM 118 O ARG A 7 -1.202 -0.890 -1.416 1.00 0.00 O ATOM 119 CB ARG A 7 -2.697 -0.666 -4.270 1.00 0.00 C ATOM 120 CG ARG A 7 -3.789 0.127 -4.969 1.00 0.00 C ATOM 121 CD ARG A 7 -5.051 0.202 -4.125 1.00 0.00 C ATOM 122 NE ARG A 7 -6.215 0.597 -4.915 1.00 0.00 N ATOM 123 CZ ARG A 7 -6.889 -0.233 -5.708 1.00 0.00 C ATOM 124 NH1 ARG A 7 -6.522 -1.504 -5.816 1.00 0.00 N ATOM 125 NH2 ARG A 7 -7.934 0.209 -6.394 1.00 0.00 N ATOM 0 H ARG A 7 -0.980 0.722 -5.384 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.281 0.910 -2.884 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.148 -1.245 -5.013 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.158 -1.380 -3.587 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.430 1.135 -5.179 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.019 -0.336 -5.929 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.238 -0.768 -3.665 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.903 0.916 -3.315 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.530 1.565 -4.855 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.720 -1.850 -5.290 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.042 -2.135 -6.425 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.221 1.185 -6.314 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.451 -0.426 -7.002 1.00 0.00 H new ATOM 139 N LEU A 8 0.261 -1.146 -3.109 1.00 0.00 N ATOM 140 CA LEU A 8 1.171 -1.981 -2.339 1.00 0.00 C ATOM 141 C LEU A 8 1.766 -1.184 -1.185 1.00 0.00 C ATOM 142 O LEU A 8 1.995 -1.719 -0.101 1.00 0.00 O ATOM 143 CB LEU A 8 2.285 -2.528 -3.237 1.00 0.00 C ATOM 144 CG LEU A 8 2.276 -4.046 -3.425 1.00 0.00 C ATOM 145 CD1 LEU A 8 1.260 -4.447 -4.483 1.00 0.00 C ATOM 146 CD2 LEU A 8 3.664 -4.543 -3.801 1.00 0.00 C ATOM 0 H LEU A 8 0.558 -0.970 -4.069 1.00 0.00 H new ATOM 0 HA LEU A 8 0.611 -2.823 -1.932 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.207 -2.055 -4.216 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.247 -2.235 -2.817 1.00 0.00 H new ATOM 0 HG LEU A 8 1.988 -4.509 -2.481 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.268 -5.530 -4.603 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.266 -4.123 -4.174 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.517 -3.975 -5.431 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.640 -5.625 -3.931 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.979 -4.072 -4.732 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.369 -4.288 -3.009 1.00 0.00 H new ATOM 158 N GLU A 9 2.005 0.103 -1.424 1.00 0.00 N ATOM 159 CA GLU A 9 2.562 0.972 -0.397 1.00 0.00 C ATOM 160 C GLU A 9 1.558 1.166 0.730 1.00 0.00 C ATOM 161 O GLU A 9 1.934 1.300 1.895 1.00 0.00 O ATOM 162 CB GLU A 9 2.952 2.325 -0.994 1.00 0.00 C ATOM 163 CG GLU A 9 4.020 3.056 -0.197 1.00 0.00 C ATOM 164 CD GLU A 9 5.414 2.837 -0.753 1.00 0.00 C ATOM 165 OE1 GLU A 9 5.865 1.672 -0.782 1.00 0.00 O ATOM 166 OE2 GLU A 9 6.055 3.829 -1.158 1.00 0.00 O ATOM 0 H GLU A 9 1.822 0.563 -2.316 1.00 0.00 H new ATOM 0 HA GLU A 9 3.457 0.500 0.007 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.310 2.174 -2.012 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.064 2.954 -1.058 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.798 4.123 -0.192 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.989 2.719 0.839 1.00 0.00 H new ATOM 173 N LYS A 10 0.276 1.165 0.379 1.00 0.00 N ATOM 174 CA LYS A 10 -0.781 1.325 1.367 1.00 0.00 C ATOM 175 C LYS A 10 -0.859 0.088 2.248 1.00 0.00 C ATOM 176 O LYS A 10 -1.055 0.185 3.459 1.00 0.00 O ATOM 177 CB LYS A 10 -2.126 1.571 0.680 1.00 0.00 C ATOM 178 CG LYS A 10 -2.081 2.667 -0.372 1.00 0.00 C ATOM 179 CD LYS A 10 -3.478 3.065 -0.822 1.00 0.00 C ATOM 180 CE LYS A 10 -3.483 4.437 -1.476 1.00 0.00 C ATOM 181 NZ LYS A 10 -4.678 5.235 -1.084 1.00 0.00 N ATOM 0 H LYS A 10 -0.054 1.055 -0.580 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.550 2.190 1.989 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.461 0.645 0.213 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.867 1.834 1.435 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.565 3.539 0.031 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.505 2.325 -1.231 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.860 2.324 -1.525 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.151 3.067 0.036 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.578 4.976 -1.195 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.462 4.323 -2.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.644 6.164 -1.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.541 4.733 -1.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.685 5.366 -0.052 1.00 0.00 H new ATOM 195 N LEU A 11 -0.688 -1.078 1.632 1.00 0.00 N ATOM 196 CA LEU A 11 -0.722 -2.334 2.365 1.00 0.00 C ATOM 197 C LEU A 11 0.450 -2.403 3.335 1.00 0.00 C ATOM 198 O LEU A 11 0.343 -2.987 4.413 1.00 0.00 O ATOM 199 CB LEU A 11 -0.682 -3.520 1.399 1.00 0.00 C ATOM 200 CG LEU A 11 -1.630 -4.670 1.746 1.00 0.00 C ATOM 201 CD1 LEU A 11 -1.617 -5.722 0.649 1.00 0.00 C ATOM 202 CD2 LEU A 11 -1.250 -5.288 3.084 1.00 0.00 C ATOM 0 H LEU A 11 -0.525 -1.177 0.630 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.652 -2.383 2.931 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.921 -3.162 0.398 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.337 -3.907 1.364 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.641 -4.271 1.826 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.297 -6.532 0.913 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.937 -5.272 -0.291 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.608 -6.118 0.537 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.934 -6.104 3.315 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.231 -5.673 3.031 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.312 -4.530 3.865 1.00 0.00 H new ATOM 214 N PHE A 12 1.566 -1.788 2.949 1.00 0.00 N ATOM 215 CA PHE A 12 2.749 -1.769 3.795 1.00 0.00 C ATOM 216 C PHE A 12 2.478 -0.960 5.054 1.00 0.00 C ATOM 217 O PHE A 12 2.985 -1.277 6.130 1.00 0.00 O ATOM 218 CB PHE A 12 3.941 -1.182 3.037 1.00 0.00 C ATOM 219 CG PHE A 12 5.221 -1.204 3.823 1.00 0.00 C ATOM 220 CD1 PHE A 12 5.453 -0.271 4.821 1.00 0.00 C ATOM 221 CD2 PHE A 12 6.193 -2.157 3.563 1.00 0.00 C ATOM 222 CE1 PHE A 12 6.629 -0.289 5.546 1.00 0.00 C ATOM 223 CE2 PHE A 12 7.371 -2.180 4.284 1.00 0.00 C ATOM 224 CZ PHE A 12 7.590 -1.245 5.277 1.00 0.00 C ATOM 0 H PHE A 12 1.672 -1.300 2.060 1.00 0.00 H new ATOM 0 HA PHE A 12 2.990 -2.794 4.078 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.083 -1.740 2.111 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.713 -0.153 2.758 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.706 0.479 5.035 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.028 -2.890 2.788 1.00 0.00 H new ATOM 0 HE1 PHE A 12 6.797 0.443 6.322 1.00 0.00 H new ATOM 0 HE2 PHE A 12 8.120 -2.928 4.072 1.00 0.00 H new ATOM 0 HZ PHE A 12 8.510 -1.261 5.842 1.00 0.00 H new ATOM 234 N SER A 13 1.661 0.080 4.917 1.00 0.00 N ATOM 235 CA SER A 13 1.310 0.921 6.052 1.00 0.00 C ATOM 236 C SER A 13 0.408 0.165 7.017 1.00 0.00 C ATOM 237 O SER A 13 0.277 0.535 8.184 1.00 0.00 O ATOM 238 CB SER A 13 0.624 2.204 5.581 1.00 0.00 C ATOM 239 OG SER A 13 1.456 2.930 4.692 1.00 0.00 O ATOM 0 H SER A 13 1.232 0.358 4.034 1.00 0.00 H new ATOM 0 HA SER A 13 2.229 1.191 6.573 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.315 1.957 5.086 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.377 2.825 6.442 1.00 0.00 H new ATOM 0 HG SER A 13 1.581 2.416 3.867 1.00 0.00 H new ATOM 245 N LYS A 14 -0.199 -0.906 6.523 1.00 0.00 N ATOM 246 CA LYS A 14 -1.078 -1.731 7.341 1.00 0.00 C ATOM 247 C LYS A 14 -0.269 -2.731 8.158 1.00 0.00 C ATOM 248 O LYS A 14 -0.749 -3.272 9.154 1.00 0.00 O ATOM 249 CB LYS A 14 -2.093 -2.466 6.464 1.00 0.00 C ATOM 250 CG LYS A 14 -3.090 -1.542 5.783 1.00 0.00 C ATOM 251 CD LYS A 14 -4.362 -1.391 6.604 1.00 0.00 C ATOM 252 CE LYS A 14 -5.596 -1.760 5.795 1.00 0.00 C ATOM 253 NZ LYS A 14 -5.464 -3.100 5.161 1.00 0.00 N ATOM 0 H LYS A 14 -0.099 -1.224 5.559 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.617 -1.078 8.027 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.559 -3.035 5.703 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.637 -3.185 7.077 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.635 -0.563 5.631 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.337 -1.935 4.797 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.303 -2.025 7.488 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.450 -0.363 6.955 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.472 -1.750 6.444 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.762 -1.008 5.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.400 -3.549 5.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.068 -2.994 4.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.832 -3.694 5.734 1.00 0.00 H new ATOM 267 N ILE A 15 0.966 -2.963 7.731 1.00 0.00 N ATOM 268 CA ILE A 15 1.855 -3.888 8.421 1.00 0.00 C ATOM 269 C ILE A 15 2.578 -3.194 9.569 1.00 0.00 C ATOM 270 O ILE A 15 2.907 -3.819 10.577 1.00 0.00 O ATOM 271 CB ILE A 15 2.899 -4.492 7.462 1.00 0.00 C ATOM 272 CG1 ILE A 15 2.232 -4.953 6.165 1.00 0.00 C ATOM 273 CG2 ILE A 15 3.625 -5.650 8.130 1.00 0.00 C ATOM 274 CD1 ILE A 15 1.110 -5.945 6.380 1.00 0.00 C ATOM 0 H ILE A 15 1.375 -2.522 6.908 1.00 0.00 H new ATOM 0 HA ILE A 15 1.232 -4.691 8.815 1.00 0.00 H new ATOM 0 HB ILE A 15 3.630 -3.722 7.217 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.840 -4.083 5.639 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.985 -5.404 5.519 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.359 -6.066 7.440 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.132 -5.293 9.027 1.00 0.00 H new ATOM 0 HG23 ILE A 15 2.905 -6.422 8.403 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.684 -6.227 5.417 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.500 -6.833 6.878 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.337 -5.491 7.000 1.00 0.00 H new