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 -0.051 -0.337 -10.178 1.00 0.00 N ATOM 58 CA VAL A 4 -0.778 -0.722 -8.979 1.00 0.00 C ATOM 59 C VAL A 4 0.201 -0.719 -7.813 1.00 0.00 C ATOM 60 O VAL A 4 -0.175 -0.834 -6.646 1.00 0.00 O ATOM 61 CB VAL A 4 -1.427 -2.114 -9.117 1.00 0.00 C ATOM 62 CG1 VAL A 4 -0.375 -3.170 -9.422 1.00 0.00 C ATOM 63 CG2 VAL A 4 -2.203 -2.471 -7.857 1.00 0.00 C ATOM 0 HA VAL A 4 -1.586 -0.010 -8.813 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.128 -2.084 -9.951 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -0.854 -4.145 -9.515 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.129 -2.922 -10.356 1.00 0.00 H new ATOM 0 HG13 VAL A 4 0.355 -3.201 -8.613 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.653 -3.457 -7.974 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -1.526 -2.481 -7.003 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.986 -1.732 -7.690 1.00 0.00 H new ATOM 73 N PHE A 5 1.472 -0.563 -8.176 1.00 0.00 N ATOM 74 CA PHE A 5 2.580 -0.510 -7.244 1.00 0.00 C ATOM 75 C PHE A 5 2.310 0.464 -6.108 1.00 0.00 C ATOM 76 O PHE A 5 2.852 0.329 -5.011 1.00 0.00 O ATOM 77 CB PHE A 5 3.836 -0.101 -8.017 1.00 0.00 C ATOM 78 CG PHE A 5 5.102 -0.188 -7.214 1.00 0.00 C ATOM 79 CD1 PHE A 5 5.555 -1.409 -6.740 1.00 0.00 C ATOM 80 CD2 PHE A 5 5.839 0.951 -6.932 1.00 0.00 C ATOM 81 CE1 PHE A 5 6.719 -1.493 -6.001 1.00 0.00 C ATOM 82 CE2 PHE A 5 7.004 0.874 -6.193 1.00 0.00 C ATOM 83 CZ PHE A 5 7.445 -0.350 -5.727 1.00 0.00 C ATOM 0 H PHE A 5 1.760 -0.468 -9.150 1.00 0.00 H new ATOM 0 HA PHE A 5 2.717 -1.492 -6.792 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.932 -0.737 -8.897 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.714 0.922 -8.374 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.991 -2.306 -6.951 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.499 1.910 -7.294 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.061 -2.451 -5.638 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.569 1.769 -5.980 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.356 -0.413 -5.150 1.00 0.00 H new ATOM 93 N LYS A 6 1.462 1.432 -6.383 1.00 0.00 N ATOM 94 CA LYS A 6 1.095 2.434 -5.392 1.00 0.00 C ATOM 95 C LYS A 6 0.246 1.800 -4.301 1.00 0.00 C ATOM 96 O LYS A 6 0.410 2.099 -3.119 1.00 0.00 O ATOM 97 CB LYS A 6 0.337 3.589 -6.051 1.00 0.00 C ATOM 98 CG LYS A 6 0.785 4.960 -5.572 1.00 0.00 C ATOM 99 CD LYS A 6 2.117 5.356 -6.186 1.00 0.00 C ATOM 100 CE LYS A 6 2.231 6.864 -6.351 1.00 0.00 C ATOM 101 NZ LYS A 6 3.207 7.455 -5.394 1.00 0.00 N ATOM 0 H LYS A 6 1.009 1.551 -7.289 1.00 0.00 H new ATOM 0 HA LYS A 6 2.006 2.832 -4.945 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.468 3.530 -7.131 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.729 3.474 -5.853 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.029 5.702 -5.830 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.871 4.957 -4.485 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.930 4.996 -5.556 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.228 4.874 -7.157 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.537 7.095 -7.371 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.253 7.321 -6.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.256 8.484 -5.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.902 7.256 -4.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.146 7.038 -5.554 1.00 0.00 H new ATOM 115 N ARG A 7 -0.654 0.910 -4.705 1.00 0.00 N ATOM 116 CA ARG A 7 -1.514 0.222 -3.755 1.00 0.00 C ATOM 117 C ARG A 7 -0.673 -0.619 -2.805 1.00 0.00 C ATOM 118 O ARG A 7 -1.023 -0.796 -1.639 1.00 0.00 O ATOM 119 CB ARG A 7 -2.524 -0.665 -4.484 1.00 0.00 C ATOM 120 CG ARG A 7 -3.827 0.044 -4.816 1.00 0.00 C ATOM 121 CD ARG A 7 -4.736 -0.829 -5.665 1.00 0.00 C ATOM 122 NE ARG A 7 -5.701 -1.566 -4.852 1.00 0.00 N ATOM 123 CZ ARG A 7 -6.829 -2.087 -5.330 1.00 0.00 C ATOM 124 NH1 ARG A 7 -7.137 -1.957 -6.615 1.00 0.00 N ATOM 125 NH2 ARG A 7 -7.651 -2.742 -4.522 1.00 0.00 N ATOM 0 H ARG A 7 -0.805 0.650 -5.680 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.062 0.970 -3.182 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.074 -1.031 -5.407 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.741 -1.537 -3.867 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.340 0.316 -3.893 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.613 0.972 -5.347 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.268 -0.207 -6.384 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.132 -1.533 -6.238 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.498 -1.688 -3.860 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.508 -1.456 -7.242 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.003 -2.359 -6.975 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.419 -2.847 -3.534 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.515 -3.141 -4.888 1.00 0.00 H new ATOM 139 N LEU A 8 0.447 -1.128 -3.311 1.00 0.00 N ATOM 140 CA LEU A 8 1.342 -1.940 -2.500 1.00 0.00 C ATOM 141 C LEU A 8 1.927 -1.109 -1.367 1.00 0.00 C ATOM 142 O LEU A 8 2.161 -1.614 -0.269 1.00 0.00 O ATOM 143 CB LEU A 8 2.465 -2.521 -3.362 1.00 0.00 C ATOM 144 CG LEU A 8 3.136 -3.772 -2.793 1.00 0.00 C ATOM 145 CD1 LEU A 8 2.424 -5.026 -3.277 1.00 0.00 C ATOM 146 CD2 LEU A 8 4.607 -3.809 -3.180 1.00 0.00 C ATOM 0 H LEU A 8 0.753 -0.992 -4.274 1.00 0.00 H new ATOM 0 HA LEU A 8 0.770 -2.763 -2.072 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.061 -2.759 -4.346 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.225 -1.753 -3.507 1.00 0.00 H new ATOM 0 HG LEU A 8 3.067 -3.737 -1.706 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.915 -5.906 -2.862 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.384 -5.003 -2.951 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.462 -5.069 -4.366 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.069 -4.706 -2.767 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.697 -3.822 -4.266 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.110 -2.926 -2.784 1.00 0.00 H new ATOM 158 N GLU A 9 2.152 0.174 -1.637 1.00 0.00 N ATOM 159 CA GLU A 9 2.698 1.074 -0.632 1.00 0.00 C ATOM 160 C GLU A 9 1.667 1.337 0.457 1.00 0.00 C ATOM 161 O GLU A 9 2.012 1.486 1.629 1.00 0.00 O ATOM 162 CB GLU A 9 3.138 2.392 -1.273 1.00 0.00 C ATOM 163 CG GLU A 9 4.441 2.937 -0.710 1.00 0.00 C ATOM 164 CD GLU A 9 4.987 4.096 -1.520 1.00 0.00 C ATOM 165 OE1 GLU A 9 4.197 4.994 -1.878 1.00 0.00 O ATOM 166 OE2 GLU A 9 6.205 4.105 -1.797 1.00 0.00 O ATOM 0 H GLU A 9 1.965 0.610 -2.540 1.00 0.00 H new ATOM 0 HA GLU A 9 3.570 0.600 -0.182 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.249 2.245 -2.347 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.353 3.135 -1.133 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.281 3.261 0.318 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.182 2.138 -0.681 1.00 0.00 H new ATOM 173 N LYS A 10 0.396 1.378 0.066 1.00 0.00 N ATOM 174 CA LYS A 10 -0.679 1.604 1.020 1.00 0.00 C ATOM 175 C LYS A 10 -0.826 0.389 1.929 1.00 0.00 C ATOM 176 O LYS A 10 -1.177 0.515 3.102 1.00 0.00 O ATOM 177 CB LYS A 10 -1.996 1.912 0.289 1.00 0.00 C ATOM 178 CG LYS A 10 -2.917 0.712 0.108 1.00 0.00 C ATOM 179 CD LYS A 10 -3.776 0.850 -1.139 1.00 0.00 C ATOM 180 CE LYS A 10 -5.189 1.300 -0.799 1.00 0.00 C ATOM 181 NZ LYS A 10 -5.447 2.699 -1.238 1.00 0.00 N ATOM 0 H LYS A 10 0.089 1.258 -0.899 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.433 2.469 1.635 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.531 2.684 0.842 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.763 2.326 -0.692 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.321 -0.198 0.041 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.559 0.610 0.983 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.318 1.569 -1.819 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.814 -0.105 -1.663 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.907 0.632 -1.275 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.346 1.222 0.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.420 2.967 -0.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.779 3.340 -0.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.323 2.768 -2.268 1.00 0.00 H new ATOM 195 N LEU A 11 -0.538 -0.788 1.379 1.00 0.00 N ATOM 196 CA LEU A 11 -0.622 -2.024 2.142 1.00 0.00 C ATOM 197 C LEU A 11 0.426 -2.031 3.247 1.00 0.00 C ATOM 198 O LEU A 11 0.188 -2.551 4.338 1.00 0.00 O ATOM 199 CB LEU A 11 -0.433 -3.234 1.222 1.00 0.00 C ATOM 200 CG LEU A 11 -1.668 -4.119 1.056 1.00 0.00 C ATOM 201 CD1 LEU A 11 -2.166 -4.601 2.409 1.00 0.00 C ATOM 202 CD2 LEU A 11 -2.766 -3.368 0.318 1.00 0.00 C ATOM 0 H LEU A 11 -0.245 -0.909 0.409 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.611 -2.087 2.596 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.124 -2.879 0.239 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.382 -3.844 1.611 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.390 -4.991 0.464 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.046 -5.230 2.270 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.382 -5.177 2.901 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.428 -3.742 3.027 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.638 -4.013 0.209 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.042 -2.478 0.884 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.406 -3.074 -0.668 1.00 0.00 H new ATOM 214 N PHE A 12 1.584 -1.440 2.964 1.00 0.00 N ATOM 215 CA PHE A 12 2.658 -1.372 3.945 1.00 0.00 C ATOM 216 C PHE A 12 2.228 -0.525 5.134 1.00 0.00 C ATOM 217 O PHE A 12 2.612 -0.793 6.272 1.00 0.00 O ATOM 218 CB PHE A 12 3.925 -0.792 3.315 1.00 0.00 C ATOM 219 CG PHE A 12 5.127 -0.859 4.214 1.00 0.00 C ATOM 220 CD1 PHE A 12 5.958 -1.968 4.199 1.00 0.00 C ATOM 221 CD2 PHE A 12 5.425 0.186 5.073 1.00 0.00 C ATOM 222 CE1 PHE A 12 7.065 -2.033 5.024 1.00 0.00 C ATOM 223 CE2 PHE A 12 6.530 0.127 5.901 1.00 0.00 C ATOM 224 CZ PHE A 12 7.351 -0.984 5.876 1.00 0.00 C ATOM 0 H PHE A 12 1.800 -1.004 2.068 1.00 0.00 H new ATOM 0 HA PHE A 12 2.876 -2.382 4.291 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.141 -1.330 2.392 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.743 0.248 3.043 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.738 -2.791 3.535 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.787 1.057 5.096 1.00 0.00 H new ATOM 0 HE1 PHE A 12 7.705 -2.902 5.003 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.751 0.948 6.567 1.00 0.00 H new ATOM 0 HZ PHE A 12 8.215 -1.032 6.522 1.00 0.00 H new ATOM 234 N SER A 13 1.414 0.491 4.864 1.00 0.00 N ATOM 235 CA SER A 13 0.918 1.365 5.917 1.00 0.00 C ATOM 236 C SER A 13 -0.102 0.636 6.782 1.00 0.00 C ATOM 237 O SER A 13 -0.397 1.054 7.902 1.00 0.00 O ATOM 238 CB SER A 13 0.298 2.629 5.319 1.00 0.00 C ATOM 239 OG SER A 13 1.289 3.604 5.045 1.00 0.00 O ATOM 0 H SER A 13 1.086 0.727 3.928 1.00 0.00 H new ATOM 0 HA SER A 13 1.761 1.655 6.544 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.233 2.378 4.401 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.438 3.039 6.011 1.00 0.00 H new ATOM 0 HG SER A 13 0.867 4.401 4.662 1.00 0.00 H new ATOM 245 N LYS A 14 -0.627 -0.463 6.257 1.00 0.00 N ATOM 246 CA LYS A 14 -1.604 -1.265 6.980 1.00 0.00 C ATOM 247 C LYS A 14 -0.906 -2.229 7.932 1.00 0.00 C ATOM 248 O LYS A 14 -1.501 -2.709 8.897 1.00 0.00 O ATOM 249 CB LYS A 14 -2.494 -2.036 6.001 1.00 0.00 C ATOM 250 CG LYS A 14 -3.967 -1.677 6.107 1.00 0.00 C ATOM 251 CD LYS A 14 -4.620 -2.347 7.304 1.00 0.00 C ATOM 252 CE LYS A 14 -5.619 -1.425 7.983 1.00 0.00 C ATOM 253 NZ LYS A 14 -4.984 -0.609 9.055 1.00 0.00 N ATOM 0 H LYS A 14 -0.392 -0.820 5.331 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.232 -0.594 7.566 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.154 -1.843 4.984 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.375 -3.105 6.179 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.074 -0.596 6.191 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.482 -1.978 5.195 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.125 -3.258 6.982 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.853 -2.644 8.019 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.066 -0.764 7.240 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.428 -2.018 8.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.699 0.006 9.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.580 -1.239 9.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.229 -0.024 8.644 1.00 0.00 H new ATOM 267 N ILE A 15 0.361 -2.498 7.653 1.00 0.00 N ATOM 268 CA ILE A 15 1.156 -3.395 8.481 1.00 0.00 C ATOM 269 C ILE A 15 1.767 -2.649 9.662 1.00 0.00 C ATOM 270 O ILE A 15 1.990 -3.226 10.726 1.00 0.00 O ATOM 271 CB ILE A 15 2.284 -4.059 7.669 1.00 0.00 C ATOM 272 CG1 ILE A 15 1.733 -4.636 6.364 1.00 0.00 C ATOM 273 CG2 ILE A 15 2.961 -5.144 8.492 1.00 0.00 C ATOM 274 CD1 ILE A 15 2.807 -4.988 5.358 1.00 0.00 C ATOM 0 H ILE A 15 0.863 -2.106 6.856 1.00 0.00 H new ATOM 0 HA ILE A 15 0.482 -4.168 8.849 1.00 0.00 H new ATOM 0 HB ILE A 15 3.028 -3.301 7.422 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.150 -5.529 6.589 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.050 -3.914 5.917 1.00 0.00 H new ATOM 0 HG21 ILE A 15 3.756 -5.604 7.904 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.385 -4.705 9.395 1.00 0.00 H new ATOM 0 HG23 ILE A 15 2.228 -5.902 8.767 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.344 -5.391 4.457 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.375 -4.093 5.104 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.477 -5.734 5.787 1.00 0.00 H new