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 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 4 -0.301 -0.041 -9.592 1.00 0.00 N ATOM 58 CA VAL A 4 -0.972 -0.498 -8.386 1.00 0.00 C ATOM 59 C VAL A 4 0.056 -0.534 -7.262 1.00 0.00 C ATOM 60 O VAL A 4 -0.267 -0.730 -6.091 1.00 0.00 O ATOM 61 CB VAL A 4 -1.601 -1.894 -8.568 1.00 0.00 C ATOM 62 CG1 VAL A 4 -0.541 -2.916 -8.954 1.00 0.00 C ATOM 63 CG2 VAL A 4 -2.330 -2.321 -7.303 1.00 0.00 C ATOM 0 HA VAL A 4 -1.786 0.189 -8.152 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.328 -1.840 -9.378 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.006 -3.894 -9.077 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -0.071 -2.617 -9.891 1.00 0.00 H new ATOM 0 HG13 VAL A 4 0.215 -2.970 -8.170 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.767 -3.308 -7.451 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -1.626 -2.357 -6.472 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.120 -1.604 -7.079 1.00 0.00 H new ATOM 73 N PHE A 5 1.306 -0.320 -7.667 1.00 0.00 N ATOM 74 CA PHE A 5 2.451 -0.291 -6.780 1.00 0.00 C ATOM 75 C PHE A 5 2.204 0.598 -5.572 1.00 0.00 C ATOM 76 O PHE A 5 2.799 0.412 -4.511 1.00 0.00 O ATOM 77 CB PHE A 5 3.661 0.206 -7.575 1.00 0.00 C ATOM 78 CG PHE A 5 4.961 0.112 -6.829 1.00 0.00 C ATOM 79 CD1 PHE A 5 5.655 -1.086 -6.769 1.00 0.00 C ATOM 80 CD2 PHE A 5 5.489 1.221 -6.189 1.00 0.00 C ATOM 81 CE1 PHE A 5 6.852 -1.176 -6.084 1.00 0.00 C ATOM 82 CE2 PHE A 5 6.686 1.138 -5.502 1.00 0.00 C ATOM 83 CZ PHE A 5 7.368 -0.062 -5.450 1.00 0.00 C ATOM 0 H PHE A 5 1.549 -0.159 -8.644 1.00 0.00 H new ATOM 0 HA PHE A 5 2.634 -1.296 -6.399 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.740 -0.371 -8.496 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.493 1.244 -7.862 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.256 -1.959 -7.263 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.960 2.162 -6.227 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.383 -2.116 -6.044 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.087 2.010 -5.007 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.303 -0.129 -4.914 1.00 0.00 H new ATOM 93 N LYS A 6 1.314 1.553 -5.745 1.00 0.00 N ATOM 94 CA LYS A 6 0.962 2.475 -4.675 1.00 0.00 C ATOM 95 C LYS A 6 0.179 1.747 -3.594 1.00 0.00 C ATOM 96 O LYS A 6 0.434 1.922 -2.403 1.00 0.00 O ATOM 97 CB LYS A 6 0.145 3.647 -5.223 1.00 0.00 C ATOM 98 CG LYS A 6 -0.118 4.738 -4.198 1.00 0.00 C ATOM 99 CD LYS A 6 1.153 5.501 -3.859 1.00 0.00 C ATOM 100 CE LYS A 6 1.030 6.223 -2.527 1.00 0.00 C ATOM 101 NZ LYS A 6 1.656 5.453 -1.417 1.00 0.00 N ATOM 0 H LYS A 6 0.816 1.715 -6.620 1.00 0.00 H new ATOM 0 HA LYS A 6 1.880 2.869 -4.240 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.671 4.079 -6.074 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.809 3.272 -5.595 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.867 5.429 -4.585 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.531 4.295 -3.292 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.995 4.810 -3.823 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.367 6.223 -4.647 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.502 7.203 -2.600 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.023 6.393 -2.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.550 5.980 -0.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.189 4.528 -1.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.667 5.313 -1.619 1.00 0.00 H new ATOM 115 N ARG A 7 -0.765 0.911 -4.017 1.00 0.00 N ATOM 116 CA ARG A 7 -1.566 0.142 -3.078 1.00 0.00 C ATOM 117 C ARG A 7 -0.669 -0.795 -2.279 1.00 0.00 C ATOM 118 O ARG A 7 -0.930 -1.076 -1.110 1.00 0.00 O ATOM 119 CB ARG A 7 -2.640 -0.660 -3.815 1.00 0.00 C ATOM 120 CG ARG A 7 -4.026 -0.041 -3.729 1.00 0.00 C ATOM 121 CD ARG A 7 -4.908 -0.477 -4.888 1.00 0.00 C ATOM 122 NE ARG A 7 -6.151 -1.093 -4.429 1.00 0.00 N ATOM 123 CZ ARG A 7 -7.093 -0.445 -3.747 1.00 0.00 C ATOM 124 NH1 ARG A 7 -6.938 0.837 -3.441 1.00 0.00 N ATOM 125 NH2 ARG A 7 -8.194 -1.081 -3.370 1.00 0.00 N ATOM 0 H ARG A 7 -0.991 0.751 -4.999 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.061 0.833 -2.396 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.357 -0.753 -4.863 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.675 -1.669 -3.403 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.495 -0.327 -2.787 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.940 1.046 -3.726 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.140 0.386 -5.512 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.362 -1.184 -5.513 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.306 -2.078 -4.644 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.093 1.331 -3.729 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.663 1.328 -2.918 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.319 -2.066 -3.603 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.916 -0.585 -2.847 1.00 0.00 H new ATOM 139 N LEU A 8 0.399 -1.266 -2.920 1.00 0.00 N ATOM 140 CA LEU A 8 1.342 -2.159 -2.266 1.00 0.00 C ATOM 141 C LEU A 8 2.017 -1.450 -1.100 1.00 0.00 C ATOM 142 O LEU A 8 2.250 -2.046 -0.048 1.00 0.00 O ATOM 143 CB LEU A 8 2.392 -2.654 -3.266 1.00 0.00 C ATOM 144 CG LEU A 8 2.498 -4.175 -3.393 1.00 0.00 C ATOM 145 CD1 LEU A 8 1.162 -4.769 -3.811 1.00 0.00 C ATOM 146 CD2 LEU A 8 3.586 -4.550 -4.388 1.00 0.00 C ATOM 0 H LEU A 8 0.629 -1.043 -3.888 1.00 0.00 H new ATOM 0 HA LEU A 8 0.795 -3.021 -1.883 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.162 -2.238 -4.247 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.365 -2.260 -2.973 1.00 0.00 H new ATOM 0 HG LEU A 8 2.766 -4.586 -2.420 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.256 -5.852 -3.896 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.407 -4.528 -3.063 1.00 0.00 H new ATOM 0 HD13 LEU A 8 0.864 -4.354 -4.774 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.649 -5.635 -4.467 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.347 -4.128 -5.364 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.543 -4.155 -4.047 1.00 0.00 H new ATOM 158 N GLU A 9 2.316 -0.167 -1.287 1.00 0.00 N ATOM 159 CA GLU A 9 2.949 0.621 -0.240 1.00 0.00 C ATOM 160 C GLU A 9 1.979 0.834 0.913 1.00 0.00 C ATOM 161 O GLU A 9 2.383 0.909 2.074 1.00 0.00 O ATOM 162 CB GLU A 9 3.419 1.969 -0.792 1.00 0.00 C ATOM 163 CG GLU A 9 4.537 1.850 -1.814 1.00 0.00 C ATOM 164 CD GLU A 9 4.910 3.185 -2.428 1.00 0.00 C ATOM 165 OE1 GLU A 9 4.920 4.195 -1.693 1.00 0.00 O ATOM 166 OE2 GLU A 9 5.193 3.221 -3.644 1.00 0.00 O ATOM 0 H GLU A 9 2.130 0.344 -2.150 1.00 0.00 H new ATOM 0 HA GLU A 9 3.819 0.076 0.127 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.572 2.480 -1.250 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.759 2.593 0.035 1.00 0.00 H new ATOM 0 HG2 GLU A 9 5.416 1.415 -1.337 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.231 1.164 -2.604 1.00 0.00 H new ATOM 173 N LYS A 10 0.693 0.914 0.587 1.00 0.00 N ATOM 174 CA LYS A 10 -0.336 1.099 1.598 1.00 0.00 C ATOM 175 C LYS A 10 -0.477 -0.164 2.436 1.00 0.00 C ATOM 176 O LYS A 10 -0.759 -0.101 3.633 1.00 0.00 O ATOM 177 CB LYS A 10 -1.673 1.451 0.944 1.00 0.00 C ATOM 178 CG LYS A 10 -1.707 2.848 0.344 1.00 0.00 C ATOM 179 CD LYS A 10 -2.986 3.583 0.710 1.00 0.00 C ATOM 180 CE LYS A 10 -2.722 5.053 0.998 1.00 0.00 C ATOM 181 NZ LYS A 10 -3.526 5.548 2.149 1.00 0.00 N ATOM 0 H LYS A 10 0.341 0.853 -0.369 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.042 1.924 2.247 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.888 0.723 0.162 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.466 1.364 1.687 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.846 3.417 0.696 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.623 2.781 -0.741 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.704 3.494 -0.105 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.438 3.115 1.585 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.662 5.197 1.207 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.955 5.644 0.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.317 6.554 2.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.538 5.435 1.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.286 5.002 3.001 1.00 0.00 H new ATOM 195 N LEU A 11 -0.264 -1.314 1.800 1.00 0.00 N ATOM 196 CA LEU A 11 -0.353 -2.592 2.491 1.00 0.00 C ATOM 197 C LEU A 11 0.770 -2.717 3.512 1.00 0.00 C ATOM 198 O LEU A 11 0.593 -3.312 4.575 1.00 0.00 O ATOM 199 CB LEU A 11 -0.293 -3.749 1.490 1.00 0.00 C ATOM 200 CG LEU A 11 -1.410 -4.785 1.630 1.00 0.00 C ATOM 201 CD1 LEU A 11 -1.392 -5.404 3.019 1.00 0.00 C ATOM 202 CD2 LEU A 11 -2.763 -4.151 1.344 1.00 0.00 C ATOM 0 H LEU A 11 -0.029 -1.384 0.810 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.309 -2.638 3.013 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.324 -3.338 0.481 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.666 -4.255 1.599 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.240 -5.576 0.900 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.193 -6.138 3.100 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.433 -5.893 3.187 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.537 -4.624 3.767 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.546 -4.902 1.448 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.942 -3.340 2.050 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.772 -3.756 0.328 1.00 0.00 H new ATOM 214 N PHE A 12 1.924 -2.138 3.190 1.00 0.00 N ATOM 215 CA PHE A 12 3.065 -2.176 4.092 1.00 0.00 C ATOM 216 C PHE A 12 2.767 -1.363 5.343 1.00 0.00 C ATOM 217 O PHE A 12 3.205 -1.708 6.440 1.00 0.00 O ATOM 218 CB PHE A 12 4.316 -1.637 3.395 1.00 0.00 C ATOM 219 CG PHE A 12 5.596 -2.006 4.088 1.00 0.00 C ATOM 220 CD1 PHE A 12 6.194 -3.235 3.859 1.00 0.00 C ATOM 221 CD2 PHE A 12 6.202 -1.124 4.969 1.00 0.00 C ATOM 222 CE1 PHE A 12 7.373 -3.577 4.495 1.00 0.00 C ATOM 223 CE2 PHE A 12 7.381 -1.460 5.607 1.00 0.00 C ATOM 224 CZ PHE A 12 7.967 -2.689 5.370 1.00 0.00 C ATOM 0 H PHE A 12 2.091 -1.640 2.315 1.00 0.00 H new ATOM 0 HA PHE A 12 3.249 -3.211 4.379 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.344 -2.015 2.373 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.247 -0.551 3.331 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.734 -3.934 3.176 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.747 -0.163 5.159 1.00 0.00 H new ATOM 0 HE1 PHE A 12 7.829 -4.538 4.308 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.844 -0.763 6.290 1.00 0.00 H new ATOM 0 HZ PHE A 12 8.888 -2.954 5.868 1.00 0.00 H new ATOM 234 N SER A 13 2.001 -0.290 5.172 1.00 0.00 N ATOM 235 CA SER A 13 1.627 0.559 6.294 1.00 0.00 C ATOM 236 C SER A 13 0.647 -0.169 7.203 1.00 0.00 C ATOM 237 O SER A 13 0.483 0.184 8.371 1.00 0.00 O ATOM 238 CB SER A 13 1.019 1.872 5.796 1.00 0.00 C ATOM 239 OG SER A 13 1.766 2.986 6.253 1.00 0.00 O ATOM 0 H SER A 13 1.629 0.010 4.271 1.00 0.00 H new ATOM 0 HA SER A 13 2.525 0.792 6.865 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.989 1.872 4.706 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.011 1.954 6.143 1.00 0.00 H new ATOM 0 HG SER A 13 1.358 3.812 5.920 1.00 0.00 H new ATOM 245 N LYS A 14 0.012 -1.199 6.660 1.00 0.00 N ATOM 246 CA LYS A 14 -0.940 -1.996 7.419 1.00 0.00 C ATOM 247 C LYS A 14 -0.210 -3.013 8.287 1.00 0.00 C ATOM 248 O LYS A 14 -0.766 -3.538 9.252 1.00 0.00 O ATOM 249 CB LYS A 14 -1.916 -2.707 6.479 1.00 0.00 C ATOM 250 CG LYS A 14 -3.071 -1.829 6.025 1.00 0.00 C ATOM 251 CD LYS A 14 -4.344 -2.638 5.835 1.00 0.00 C ATOM 252 CE LYS A 14 -5.258 -2.530 7.045 1.00 0.00 C ATOM 253 NZ LYS A 14 -6.695 -2.502 6.656 1.00 0.00 N ATOM 0 H LYS A 14 0.140 -1.502 5.694 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.507 -1.327 8.067 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.372 -3.060 5.603 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.316 -3.588 6.982 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.244 -1.044 6.761 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.809 -1.336 5.089 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.870 -2.287 4.947 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.090 -3.684 5.662 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.079 -3.374 7.711 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.016 -1.626 7.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.284 -2.428 7.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.872 -1.683 6.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.934 -3.376 6.146 1.00 0.00 H new ATOM 267 N ILE A 15 1.043 -3.277 7.939 1.00 0.00 N ATOM 268 CA ILE A 15 1.863 -4.220 8.686 1.00 0.00 C ATOM 269 C ILE A 15 2.467 -3.554 9.917 1.00 0.00 C ATOM 270 O ILE A 15 2.689 -4.201 10.940 1.00 0.00 O ATOM 271 CB ILE A 15 2.999 -4.792 7.816 1.00 0.00 C ATOM 272 CG1 ILE A 15 2.446 -5.293 6.481 1.00 0.00 C ATOM 273 CG2 ILE A 15 3.717 -5.912 8.553 1.00 0.00 C ATOM 274 CD1 ILE A 15 3.522 -5.665 5.484 1.00 0.00 C ATOM 0 H ILE A 15 1.514 -2.850 7.142 1.00 0.00 H new ATOM 0 HA ILE A 15 1.210 -5.036 8.995 1.00 0.00 H new ATOM 0 HB ILE A 15 3.718 -3.998 7.614 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.813 -6.162 6.662 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.811 -4.521 6.047 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.517 -6.306 7.926 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.140 -5.525 9.480 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.009 -6.709 8.782 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.058 -6.012 4.561 1.00 0.00 H new ATOM 0 HD12 ILE A 15 4.141 -4.793 5.274 1.00 0.00 H new ATOM 0 HD13 ILE A 15 4.143 -6.459 5.898 1.00 0.00 H new