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 -0.344 0.297 -10.095 1.00 0.00 N ATOM 58 CA VAL A 4 -1.099 -0.054 -8.903 1.00 0.00 C ATOM 59 C VAL A 4 -0.117 -0.199 -7.750 1.00 0.00 C ATOM 60 O VAL A 4 -0.495 -0.346 -6.588 1.00 0.00 O ATOM 61 CB VAL A 4 -1.889 -1.364 -9.082 1.00 0.00 C ATOM 62 CG1 VAL A 4 -2.805 -1.607 -7.891 1.00 0.00 C ATOM 63 CG2 VAL A 4 -2.682 -1.335 -10.381 1.00 0.00 C ATOM 0 HA VAL A 4 -1.827 0.733 -8.704 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.180 -2.190 -9.135 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.354 -2.537 -8.038 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.208 -1.677 -6.981 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.510 -0.781 -7.800 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.234 -2.268 -10.491 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.382 -0.500 -10.361 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.999 -1.216 -11.222 1.00 0.00 H new ATOM 73 N PHE A 5 1.161 -0.134 -8.116 1.00 0.00 N ATOM 74 CA PHE A 5 2.273 -0.228 -7.193 1.00 0.00 C ATOM 75 C PHE A 5 2.083 0.684 -5.992 1.00 0.00 C ATOM 76 O PHE A 5 2.613 0.433 -4.910 1.00 0.00 O ATOM 77 CB PHE A 5 3.554 0.135 -7.949 1.00 0.00 C ATOM 78 CG PHE A 5 4.810 -0.052 -7.146 1.00 0.00 C ATOM 79 CD1 PHE A 5 5.184 -1.311 -6.703 1.00 0.00 C ATOM 80 CD2 PHE A 5 5.616 1.031 -6.834 1.00 0.00 C ATOM 81 CE1 PHE A 5 6.339 -1.486 -5.964 1.00 0.00 C ATOM 82 CE2 PHE A 5 6.771 0.862 -6.095 1.00 0.00 C ATOM 83 CZ PHE A 5 7.133 -0.398 -5.660 1.00 0.00 C ATOM 0 H PHE A 5 1.451 -0.012 -9.086 1.00 0.00 H new ATOM 0 HA PHE A 5 2.336 -1.246 -6.808 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.617 -0.474 -8.850 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.492 1.175 -8.271 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.566 -2.165 -6.938 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.338 2.018 -7.172 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.620 -2.472 -5.625 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.390 1.714 -5.858 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.036 -0.532 -5.083 1.00 0.00 H new ATOM 93 N LYS A 6 1.311 1.731 -6.195 1.00 0.00 N ATOM 94 CA LYS A 6 1.023 2.687 -5.136 1.00 0.00 C ATOM 95 C LYS A 6 0.128 2.046 -4.086 1.00 0.00 C ATOM 96 O LYS A 6 0.280 2.294 -2.890 1.00 0.00 O ATOM 97 CB LYS A 6 0.353 3.937 -5.709 1.00 0.00 C ATOM 98 CG LYS A 6 0.098 5.019 -4.672 1.00 0.00 C ATOM 99 CD LYS A 6 -0.969 5.997 -5.138 1.00 0.00 C ATOM 100 CE LYS A 6 -1.931 6.350 -4.016 1.00 0.00 C ATOM 101 NZ LYS A 6 -3.331 6.486 -4.506 1.00 0.00 N ATOM 0 H LYS A 6 0.867 1.946 -7.088 1.00 0.00 H new ATOM 0 HA LYS A 6 1.962 2.983 -4.669 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.981 4.345 -6.501 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.595 3.654 -6.167 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.213 4.559 -3.734 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.024 5.558 -4.471 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.494 6.905 -5.510 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.523 5.563 -5.970 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.889 5.579 -3.246 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.617 7.284 -3.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.955 6.727 -3.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.377 7.239 -5.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.640 5.587 -4.928 1.00 0.00 H new ATOM 115 N ARG A 7 -0.796 1.206 -4.541 1.00 0.00 N ATOM 116 CA ARG A 7 -1.703 0.516 -3.636 1.00 0.00 C ATOM 117 C ARG A 7 -0.917 -0.401 -2.709 1.00 0.00 C ATOM 118 O ARG A 7 -1.281 -0.590 -1.549 1.00 0.00 O ATOM 119 CB ARG A 7 -2.735 -0.294 -4.420 1.00 0.00 C ATOM 120 CG ARG A 7 -3.882 0.545 -4.964 1.00 0.00 C ATOM 121 CD ARG A 7 -5.192 0.226 -4.261 1.00 0.00 C ATOM 122 NE ARG A 7 -5.045 0.215 -2.807 1.00 0.00 N ATOM 123 CZ ARG A 7 -4.928 1.315 -2.066 1.00 0.00 C ATOM 124 NH1 ARG A 7 -4.941 2.513 -2.637 1.00 0.00 N ATOM 125 NH2 ARG A 7 -4.797 1.216 -0.750 1.00 0.00 N ATOM 0 H ARG A 7 -0.935 0.988 -5.528 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.229 1.262 -3.040 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.237 -0.795 -5.250 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.140 -1.073 -3.774 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.650 1.603 -4.840 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.989 0.365 -6.034 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.944 0.963 -4.544 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.556 -0.745 -4.596 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.031 -0.688 -2.332 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.041 2.595 -3.649 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.851 3.352 -2.064 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.786 0.298 -0.306 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.707 2.058 -0.182 1.00 0.00 H new ATOM 139 N LEU A 8 0.172 -0.963 -3.229 1.00 0.00 N ATOM 140 CA LEU A 8 1.016 -1.852 -2.443 1.00 0.00 C ATOM 141 C LEU A 8 1.631 -1.098 -1.273 1.00 0.00 C ATOM 142 O LEU A 8 1.715 -1.619 -0.161 1.00 0.00 O ATOM 143 CB LEU A 8 2.117 -2.458 -3.317 1.00 0.00 C ATOM 144 CG LEU A 8 2.871 -3.633 -2.688 1.00 0.00 C ATOM 145 CD1 LEU A 8 2.993 -4.783 -3.676 1.00 0.00 C ATOM 146 CD2 LEU A 8 4.247 -3.190 -2.212 1.00 0.00 C ATOM 0 H LEU A 8 0.488 -0.818 -4.188 1.00 0.00 H new ATOM 0 HA LEU A 8 0.397 -2.660 -2.054 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.673 -2.791 -4.255 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.835 -1.676 -3.564 1.00 0.00 H new ATOM 0 HG LEU A 8 2.303 -3.982 -1.825 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.532 -5.608 -3.210 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.998 -5.119 -3.968 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.537 -4.448 -4.559 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.769 -4.038 -1.768 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.821 -2.814 -3.059 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.138 -2.401 -1.468 1.00 0.00 H new ATOM 158 N GLU A 9 2.048 0.139 -1.526 1.00 0.00 N ATOM 159 CA GLU A 9 2.639 0.965 -0.483 1.00 0.00 C ATOM 160 C GLU A 9 1.595 1.298 0.574 1.00 0.00 C ATOM 161 O GLU A 9 1.913 1.434 1.755 1.00 0.00 O ATOM 162 CB GLU A 9 3.217 2.250 -1.079 1.00 0.00 C ATOM 163 CG GLU A 9 4.531 2.040 -1.815 1.00 0.00 C ATOM 164 CD GLU A 9 5.616 1.475 -0.920 1.00 0.00 C ATOM 165 OE1 GLU A 9 6.348 2.273 -0.298 1.00 0.00 O ATOM 166 OE2 GLU A 9 5.734 0.234 -0.841 1.00 0.00 O ATOM 0 H GLU A 9 1.987 0.588 -2.440 1.00 0.00 H new ATOM 0 HA GLU A 9 3.450 0.407 -0.015 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.490 2.681 -1.767 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.369 2.975 -0.280 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.369 1.364 -2.655 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.866 2.990 -2.231 1.00 0.00 H new ATOM 173 N LYS A 10 0.343 1.412 0.141 1.00 0.00 N ATOM 174 CA LYS A 10 -0.751 1.710 1.052 1.00 0.00 C ATOM 175 C LYS A 10 -0.987 0.529 1.984 1.00 0.00 C ATOM 176 O LYS A 10 -1.306 0.705 3.160 1.00 0.00 O ATOM 177 CB LYS A 10 -2.028 2.030 0.270 1.00 0.00 C ATOM 178 CG LYS A 10 -2.349 3.514 0.213 1.00 0.00 C ATOM 179 CD LYS A 10 -1.236 4.302 -0.461 1.00 0.00 C ATOM 180 CE LYS A 10 -0.773 5.465 0.402 1.00 0.00 C ATOM 181 NZ LYS A 10 -1.585 6.690 0.166 1.00 0.00 N ATOM 0 H LYS A 10 0.064 1.302 -0.834 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.483 2.583 1.646 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.927 1.649 -0.746 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.866 1.503 0.726 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.282 3.664 -0.330 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.503 3.893 1.223 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.393 3.641 -0.665 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.586 4.678 -1.422 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.837 5.185 1.453 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.275 5.678 0.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.237 7.459 0.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.504 6.973 -0.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.581 6.495 0.391 1.00 0.00 H new ATOM 195 N LEU A 11 -0.815 -0.677 1.451 1.00 0.00 N ATOM 196 CA LEU A 11 -0.997 -1.887 2.239 1.00 0.00 C ATOM 197 C LEU A 11 0.050 -1.964 3.342 1.00 0.00 C ATOM 198 O LEU A 11 -0.242 -2.392 4.458 1.00 0.00 O ATOM 199 CB LEU A 11 -0.913 -3.126 1.345 1.00 0.00 C ATOM 200 CG LEU A 11 -1.637 -4.362 1.880 1.00 0.00 C ATOM 201 CD1 LEU A 11 -3.143 -4.194 1.755 1.00 0.00 C ATOM 202 CD2 LEU A 11 -1.175 -5.610 1.143 1.00 0.00 C ATOM 0 H LEU A 11 -0.551 -0.840 0.479 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.986 -1.854 2.696 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.325 -2.878 0.367 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.137 -3.376 1.195 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.391 -4.475 2.936 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.642 -5.083 2.141 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.461 -3.323 2.328 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.408 -4.055 0.707 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.700 -6.480 1.536 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.391 -5.506 0.080 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.102 -5.740 1.284 1.00 0.00 H new ATOM 214 N PHE A 12 1.269 -1.533 3.028 1.00 0.00 N ATOM 215 CA PHE A 12 2.348 -1.543 4.005 1.00 0.00 C ATOM 216 C PHE A 12 2.050 -0.556 5.123 1.00 0.00 C ATOM 217 O PHE A 12 2.408 -0.783 6.279 1.00 0.00 O ATOM 218 CB PHE A 12 3.681 -1.199 3.338 1.00 0.00 C ATOM 219 CG PHE A 12 4.879 -1.510 4.191 1.00 0.00 C ATOM 220 CD1 PHE A 12 5.351 -0.585 5.108 1.00 0.00 C ATOM 221 CD2 PHE A 12 5.531 -2.727 4.074 1.00 0.00 C ATOM 222 CE1 PHE A 12 6.453 -0.869 5.894 1.00 0.00 C ATOM 223 CE2 PHE A 12 6.633 -3.016 4.857 1.00 0.00 C ATOM 224 CZ PHE A 12 7.094 -2.085 5.768 1.00 0.00 C ATOM 0 H PHE A 12 1.531 -1.175 2.110 1.00 0.00 H new ATOM 0 HA PHE A 12 2.423 -2.545 4.428 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.761 -1.749 2.400 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.689 -0.138 3.088 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.853 0.368 5.210 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.174 -3.458 3.363 1.00 0.00 H new ATOM 0 HE1 PHE A 12 6.812 -0.140 6.606 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.133 -3.968 4.757 1.00 0.00 H new ATOM 0 HZ PHE A 12 7.955 -2.308 6.381 1.00 0.00 H new ATOM 234 N SER A 13 1.376 0.535 4.774 1.00 0.00 N ATOM 235 CA SER A 13 1.013 1.548 5.754 1.00 0.00 C ATOM 236 C SER A 13 -0.109 1.044 6.652 1.00 0.00 C ATOM 237 O SER A 13 -0.337 1.574 7.739 1.00 0.00 O ATOM 238 CB SER A 13 0.593 2.844 5.059 1.00 0.00 C ATOM 239 OG SER A 13 0.900 3.974 5.857 1.00 0.00 O ATOM 0 H SER A 13 1.072 0.739 3.822 1.00 0.00 H new ATOM 0 HA SER A 13 1.887 1.754 6.371 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.100 2.925 4.098 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.477 2.820 4.854 1.00 0.00 H new ATOM 0 HG SER A 13 0.623 4.790 5.390 1.00 0.00 H new ATOM 245 N LYS A 14 -0.797 0.006 6.192 1.00 0.00 N ATOM 246 CA LYS A 14 -1.888 -0.585 6.954 1.00 0.00 C ATOM 247 C LYS A 14 -1.352 -1.577 7.979 1.00 0.00 C ATOM 248 O LYS A 14 -2.010 -1.877 8.975 1.00 0.00 O ATOM 249 CB LYS A 14 -2.880 -1.278 6.019 1.00 0.00 C ATOM 250 CG LYS A 14 -4.225 -1.570 6.666 1.00 0.00 C ATOM 251 CD LYS A 14 -5.053 -2.526 5.822 1.00 0.00 C ATOM 252 CE LYS A 14 -6.225 -3.090 6.608 1.00 0.00 C ATOM 253 NZ LYS A 14 -6.553 -4.482 6.194 1.00 0.00 N ATOM 0 H LYS A 14 -0.618 -0.444 5.294 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.406 0.215 7.483 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.037 -0.652 5.141 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.444 -2.214 5.669 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.068 -1.999 7.656 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.773 -0.638 6.805 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.423 -2.006 4.938 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.422 -3.343 5.471 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.990 -3.074 7.672 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.098 -2.453 6.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.358 -4.830 6.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.802 -4.494 5.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.729 -5.095 6.354 1.00 0.00 H new ATOM 267 N ILE A 15 -0.150 -2.073 7.726 1.00 0.00 N ATOM 268 CA ILE A 15 0.491 -3.026 8.623 1.00 0.00 C ATOM 269 C ILE A 15 1.229 -2.305 9.747 1.00 0.00 C ATOM 270 O ILE A 15 1.368 -2.833 10.850 1.00 0.00 O ATOM 271 CB ILE A 15 1.483 -3.931 7.868 1.00 0.00 C ATOM 272 CG1 ILE A 15 0.812 -4.549 6.641 1.00 0.00 C ATOM 273 CG2 ILE A 15 2.017 -5.019 8.789 1.00 0.00 C ATOM 274 CD1 ILE A 15 1.789 -5.160 5.661 1.00 0.00 C ATOM 0 H ILE A 15 0.404 -1.831 6.904 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.299 -3.645 9.047 1.00 0.00 H new ATOM 0 HB ILE A 15 2.322 -3.322 7.533 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.111 -5.316 6.968 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.230 -3.782 6.130 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.716 -5.650 8.240 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.529 -4.561 9.635 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.189 -5.627 9.152 1.00 0.00 H new ATOM 0 HD11 ILE A 15 1.243 -5.579 4.816 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.475 -4.392 5.304 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.354 -5.950 6.155 1.00 0.00 H new