USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0648 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 4 -0.237 -0.001 -9.598 1.00 0.00 N ATOM 58 CA VAL A 4 -0.892 -0.455 -8.383 1.00 0.00 C ATOM 59 C VAL A 4 0.137 -0.448 -7.260 1.00 0.00 C ATOM 60 O VAL A 4 -0.176 -0.657 -6.088 1.00 0.00 O ATOM 61 CB VAL A 4 -1.483 -1.870 -8.537 1.00 0.00 C ATOM 62 CG1 VAL A 4 -2.232 -2.278 -7.278 1.00 0.00 C ATOM 63 CG2 VAL A 4 -2.393 -1.938 -9.754 1.00 0.00 C ATOM 0 HA VAL A 4 -1.722 0.216 -8.161 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.662 -2.572 -8.685 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.642 -3.280 -7.407 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.548 -2.272 -6.430 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.044 -1.575 -7.094 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.801 -2.944 -9.847 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.209 -1.225 -9.639 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.822 -1.694 -10.650 1.00 0.00 H new ATOM 73 N PHE A 5 1.378 -0.186 -7.666 1.00 0.00 N ATOM 74 CA PHE A 5 2.522 -0.112 -6.780 1.00 0.00 C ATOM 75 C PHE A 5 2.244 0.767 -5.572 1.00 0.00 C ATOM 76 O PHE A 5 2.852 0.606 -4.514 1.00 0.00 O ATOM 77 CB PHE A 5 3.712 0.427 -7.578 1.00 0.00 C ATOM 78 CG PHE A 5 5.008 0.416 -6.820 1.00 0.00 C ATOM 79 CD1 PHE A 5 5.740 -0.754 -6.688 1.00 0.00 C ATOM 80 CD2 PHE A 5 5.496 1.575 -6.238 1.00 0.00 C ATOM 81 CE1 PHE A 5 6.933 -0.767 -5.992 1.00 0.00 C ATOM 82 CE2 PHE A 5 6.689 1.568 -5.540 1.00 0.00 C ATOM 83 CZ PHE A 5 7.408 0.395 -5.417 1.00 0.00 C ATOM 0 H PHE A 5 1.614 -0.016 -8.644 1.00 0.00 H new ATOM 0 HA PHE A 5 2.743 -1.108 -6.397 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.828 -0.167 -8.485 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.494 1.448 -7.891 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.373 -1.666 -7.135 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.938 2.495 -6.331 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.494 -1.685 -5.898 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.058 2.478 -5.091 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.340 0.387 -4.872 1.00 0.00 H new ATOM 93 N LYS A 6 1.315 1.684 -5.740 1.00 0.00 N ATOM 94 CA LYS A 6 0.933 2.592 -4.667 1.00 0.00 C ATOM 95 C LYS A 6 0.162 1.837 -3.596 1.00 0.00 C ATOM 96 O LYS A 6 0.384 2.034 -2.401 1.00 0.00 O ATOM 97 CB LYS A 6 0.088 3.744 -5.214 1.00 0.00 C ATOM 98 CG LYS A 6 0.256 5.042 -4.440 1.00 0.00 C ATOM 99 CD LYS A 6 -0.902 5.274 -3.482 1.00 0.00 C ATOM 100 CE LYS A 6 -1.313 6.737 -3.449 1.00 0.00 C ATOM 101 NZ LYS A 6 -2.208 7.037 -2.297 1.00 0.00 N ATOM 0 H LYS A 6 0.805 1.825 -6.612 1.00 0.00 H new ATOM 0 HA LYS A 6 1.838 3.008 -4.225 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.354 3.915 -6.257 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.962 3.453 -5.197 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.192 5.015 -3.882 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.325 5.877 -5.138 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.753 4.663 -3.783 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -0.617 4.952 -2.480 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.423 7.363 -3.389 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.821 6.992 -4.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.465 8.045 -2.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.069 6.459 -2.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.715 6.818 -1.408 1.00 0.00 H new ATOM 115 N ARG A 7 -0.733 0.957 -4.031 1.00 0.00 N ATOM 116 CA ARG A 7 -1.518 0.159 -3.103 1.00 0.00 C ATOM 117 C ARG A 7 -0.600 -0.748 -2.295 1.00 0.00 C ATOM 118 O ARG A 7 -0.879 -1.061 -1.137 1.00 0.00 O ATOM 119 CB ARG A 7 -2.554 -0.678 -3.854 1.00 0.00 C ATOM 120 CG ARG A 7 -3.901 0.012 -4.002 1.00 0.00 C ATOM 121 CD ARG A 7 -4.811 -0.740 -4.960 1.00 0.00 C ATOM 122 NE ARG A 7 -5.029 -2.122 -4.538 1.00 0.00 N ATOM 123 CZ ARG A 7 -5.819 -2.471 -3.525 1.00 0.00 C ATOM 124 NH1 ARG A 7 -6.469 -1.545 -2.831 1.00 0.00 N ATOM 125 NH2 ARG A 7 -5.961 -3.751 -3.206 1.00 0.00 N ATOM 0 H ARG A 7 -0.931 0.780 -5.016 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.044 0.831 -2.426 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.167 -0.917 -4.844 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.695 -1.623 -3.330 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.381 0.088 -3.026 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.752 1.029 -4.364 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.770 -0.226 -5.028 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.373 -0.731 -5.958 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.548 -2.862 -5.049 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.365 -0.560 -3.073 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.073 -1.819 -2.056 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.465 -4.467 -3.737 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.566 -4.019 -2.430 1.00 0.00 H new ATOM 139 N LEU A 8 0.507 -1.157 -2.912 1.00 0.00 N ATOM 140 CA LEU A 8 1.474 -2.016 -2.246 1.00 0.00 C ATOM 141 C LEU A 8 2.098 -1.287 -1.064 1.00 0.00 C ATOM 142 O LEU A 8 2.335 -1.879 -0.011 1.00 0.00 O ATOM 143 CB LEU A 8 2.563 -2.457 -3.226 1.00 0.00 C ATOM 144 CG LEU A 8 3.168 -3.833 -2.946 1.00 0.00 C ATOM 145 CD1 LEU A 8 2.385 -4.918 -3.669 1.00 0.00 C ATOM 146 CD2 LEU A 8 4.632 -3.865 -3.359 1.00 0.00 C ATOM 0 H LEU A 8 0.753 -0.906 -3.870 1.00 0.00 H new ATOM 0 HA LEU A 8 0.955 -2.902 -1.881 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.145 -2.459 -4.233 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.363 -1.716 -3.214 1.00 0.00 H new ATOM 0 HG LEU A 8 3.108 -4.024 -1.874 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.830 -5.890 -3.458 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.351 -4.910 -3.325 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.412 -4.732 -4.743 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.047 -4.852 -3.153 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.714 -3.653 -4.425 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.185 -3.114 -2.796 1.00 0.00 H new ATOM 158 N GLU A 9 2.352 0.008 -1.240 1.00 0.00 N ATOM 159 CA GLU A 9 2.935 0.814 -0.177 1.00 0.00 C ATOM 160 C GLU A 9 1.945 0.964 0.969 1.00 0.00 C ATOM 161 O GLU A 9 2.333 1.035 2.135 1.00 0.00 O ATOM 162 CB GLU A 9 3.341 2.190 -0.708 1.00 0.00 C ATOM 163 CG GLU A 9 4.469 2.836 0.080 1.00 0.00 C ATOM 164 CD GLU A 9 5.776 2.866 -0.690 1.00 0.00 C ATOM 165 OE1 GLU A 9 6.056 1.894 -1.421 1.00 0.00 O ATOM 166 OE2 GLU A 9 6.517 3.863 -0.561 1.00 0.00 O ATOM 0 H GLU A 9 2.164 0.516 -2.104 1.00 0.00 H new ATOM 0 HA GLU A 9 3.828 0.309 0.191 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.646 2.093 -1.750 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.472 2.848 -0.690 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.185 3.854 0.346 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.614 2.291 1.013 1.00 0.00 H new ATOM 173 N LYS A 10 0.660 0.995 0.630 1.00 0.00 N ATOM 174 CA LYS A 10 -0.386 1.116 1.633 1.00 0.00 C ATOM 175 C LYS A 10 -0.457 -0.159 2.462 1.00 0.00 C ATOM 176 O LYS A 10 -0.737 -0.120 3.660 1.00 0.00 O ATOM 177 CB LYS A 10 -1.737 1.391 0.970 1.00 0.00 C ATOM 178 CG LYS A 10 -2.887 1.511 1.957 1.00 0.00 C ATOM 179 CD LYS A 10 -4.144 2.046 1.288 1.00 0.00 C ATOM 180 CE LYS A 10 -4.385 3.505 1.639 1.00 0.00 C ATOM 181 NZ LYS A 10 -5.593 4.048 0.957 1.00 0.00 N ATOM 0 H LYS A 10 0.321 0.938 -0.330 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.148 1.954 2.288 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.668 2.313 0.392 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.956 0.589 0.265 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.095 0.535 2.395 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.599 2.173 2.774 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.055 1.941 0.207 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.003 1.450 1.596 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.502 3.604 2.718 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.513 4.095 1.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.723 5.045 1.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.471 3.977 -0.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.430 3.501 1.245 1.00 0.00 H new ATOM 195 N LEU A 11 -0.188 -1.289 1.815 1.00 0.00 N ATOM 196 CA LEU A 11 -0.207 -2.575 2.494 1.00 0.00 C ATOM 197 C LEU A 11 0.888 -2.629 3.551 1.00 0.00 C ATOM 198 O LEU A 11 0.707 -3.220 4.616 1.00 0.00 O ATOM 199 CB LEU A 11 -0.027 -3.715 1.489 1.00 0.00 C ATOM 200 CG LEU A 11 -0.849 -4.971 1.781 1.00 0.00 C ATOM 201 CD1 LEU A 11 -2.194 -4.905 1.075 1.00 0.00 C ATOM 202 CD2 LEU A 11 -0.085 -6.218 1.360 1.00 0.00 C ATOM 0 H LEU A 11 0.045 -1.338 0.823 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.174 -2.693 2.983 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.291 -3.349 0.497 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.028 -3.989 1.458 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.028 -5.023 2.855 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.765 -5.807 1.295 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.746 -4.032 1.424 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.037 -4.828 -0.001 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.685 -7.102 1.575 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.124 -6.173 0.291 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.853 -6.273 1.912 1.00 0.00 H new ATOM 214 N PHE A 12 2.021 -1.997 3.257 1.00 0.00 N ATOM 215 CA PHE A 12 3.135 -1.968 4.194 1.00 0.00 C ATOM 216 C PHE A 12 2.741 -1.207 5.451 1.00 0.00 C ATOM 217 O PHE A 12 3.152 -1.558 6.557 1.00 0.00 O ATOM 218 CB PHE A 12 4.364 -1.323 3.550 1.00 0.00 C ATOM 219 CG PHE A 12 5.609 -1.437 4.382 1.00 0.00 C ATOM 220 CD1 PHE A 12 6.156 -2.678 4.667 1.00 0.00 C ATOM 221 CD2 PHE A 12 6.232 -0.304 4.879 1.00 0.00 C ATOM 222 CE1 PHE A 12 7.302 -2.786 5.432 1.00 0.00 C ATOM 223 CE2 PHE A 12 7.378 -0.405 5.644 1.00 0.00 C ATOM 224 CZ PHE A 12 7.914 -1.648 5.921 1.00 0.00 C ATOM 0 H PHE A 12 2.190 -1.501 2.382 1.00 0.00 H new ATOM 0 HA PHE A 12 3.386 -2.993 4.465 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.542 -1.788 2.580 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.156 -0.269 3.365 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.681 -3.571 4.287 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.817 0.670 4.666 1.00 0.00 H new ATOM 0 HE1 PHE A 12 7.719 -3.759 5.647 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.854 0.486 6.025 1.00 0.00 H new ATOM 0 HZ PHE A 12 8.810 -1.730 6.519 1.00 0.00 H new ATOM 234 N SER A 13 1.926 -0.171 5.277 1.00 0.00 N ATOM 235 CA SER A 13 1.463 0.624 6.405 1.00 0.00 C ATOM 236 C SER A 13 0.493 -0.180 7.259 1.00 0.00 C ATOM 237 O SER A 13 0.251 0.146 8.421 1.00 0.00 O ATOM 238 CB SER A 13 0.800 1.914 5.920 1.00 0.00 C ATOM 239 OG SER A 13 1.206 2.233 4.601 1.00 0.00 O ATOM 0 H SER A 13 1.575 0.135 4.370 1.00 0.00 H new ATOM 0 HA SER A 13 2.327 0.889 7.014 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.284 1.804 5.953 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.058 2.733 6.591 1.00 0.00 H new ATOM 0 HG SER A 13 0.766 3.061 4.315 1.00 0.00 H new ATOM 245 N LYS A 14 -0.047 -1.242 6.676 1.00 0.00 N ATOM 246 CA LYS A 14 -0.978 -2.110 7.383 1.00 0.00 C ATOM 247 C LYS A 14 -0.222 -3.127 8.229 1.00 0.00 C ATOM 248 O LYS A 14 -0.783 -3.733 9.142 1.00 0.00 O ATOM 249 CB LYS A 14 -1.900 -2.827 6.395 1.00 0.00 C ATOM 250 CG LYS A 14 -3.132 -2.021 6.018 1.00 0.00 C ATOM 251 CD LYS A 14 -4.370 -2.899 5.933 1.00 0.00 C ATOM 252 CE LYS A 14 -5.644 -2.079 6.053 1.00 0.00 C ATOM 253 NZ LYS A 14 -6.863 -2.919 5.894 1.00 0.00 N ATOM 0 H LYS A 14 0.144 -1.523 5.714 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.588 -1.492 8.042 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.338 -3.061 5.491 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.216 -3.776 6.828 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.293 -1.235 6.755 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.967 -1.530 5.059 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.371 -3.438 4.985 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.342 -3.647 6.725 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.668 -1.585 7.025 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.643 -1.294 5.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.710 -2.322 5.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.854 -3.370 4.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.878 -3.652 6.631 1.00 0.00 H new ATOM 267 N ILE A 15 1.058 -3.300 7.923 1.00 0.00 N ATOM 268 CA ILE A 15 1.903 -4.233 8.656 1.00 0.00 C ATOM 269 C ILE A 15 2.479 -3.575 9.905 1.00 0.00 C ATOM 270 O ILE A 15 2.725 -4.241 10.911 1.00 0.00 O ATOM 271 CB ILE A 15 3.061 -4.752 7.782 1.00 0.00 C ATOM 272 CG1 ILE A 15 2.530 -5.258 6.440 1.00 0.00 C ATOM 273 CG2 ILE A 15 3.819 -5.854 8.507 1.00 0.00 C ATOM 274 CD1 ILE A 15 3.613 -5.774 5.518 1.00 0.00 C ATOM 0 H ILE A 15 1.534 -2.804 7.170 1.00 0.00 H new ATOM 0 HA ILE A 15 1.274 -5.075 8.944 1.00 0.00 H new ATOM 0 HB ILE A 15 3.749 -3.929 7.591 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.808 -6.054 6.621 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.995 -4.450 5.942 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.634 -6.210 7.877 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.226 -5.463 9.440 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.141 -6.679 8.725 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.164 -6.116 4.585 1.00 0.00 H new ATOM 0 HD12 ILE A 15 4.323 -4.974 5.307 1.00 0.00 H new ATOM 0 HD13 ILE A 15 4.133 -6.604 5.996 1.00 0.00 H new