USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 97 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 8 LYS NZ :NH3+ 158:sc= -0.0984 (180deg=-0.703) USER MOD Single : A 18 ASN :FLIP amide:sc= -4.93! C(o=-9.6!,f=-4.9!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 8.909 0.990 6.175 1.00 0.00 N ATOM 60 CA LEU A 5 8.918 1.881 4.990 1.00 0.00 C ATOM 61 C LEU A 5 10.336 2.426 4.802 1.00 0.00 C ATOM 62 O LEU A 5 10.720 2.839 3.724 1.00 0.00 O ATOM 63 CB LEU A 5 7.927 3.035 5.241 1.00 0.00 C ATOM 64 CG LEU A 5 8.237 4.216 4.323 1.00 0.00 C ATOM 65 CD1 LEU A 5 8.036 3.807 2.862 1.00 0.00 C ATOM 66 CD2 LEU A 5 7.293 5.374 4.655 1.00 0.00 C ATOM 0 HA LEU A 5 8.621 1.341 4.091 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.907 2.691 5.068 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.985 3.351 6.282 1.00 0.00 H new ATOM 0 HG LEU A 5 9.272 4.525 4.472 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.259 4.654 2.213 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.703 2.980 2.621 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.002 3.496 2.710 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.511 6.219 4.002 1.00 0.00 H new ATOM 0 HD22 LEU A 5 6.261 5.056 4.506 1.00 0.00 H new ATOM 0 HD23 LEU A 5 7.434 5.672 5.694 1.00 0.00 H new ATOM 78 N ALA A 6 11.120 2.419 5.845 1.00 0.00 N ATOM 79 CA ALA A 6 12.520 2.930 5.727 1.00 0.00 C ATOM 80 C ALA A 6 13.433 1.801 5.246 1.00 0.00 C ATOM 81 O ALA A 6 14.432 2.035 4.594 1.00 0.00 O ATOM 82 CB ALA A 6 13.018 3.440 7.086 1.00 0.00 C ATOM 0 H ALA A 6 10.856 2.084 6.771 1.00 0.00 H new ATOM 0 HA ALA A 6 12.537 3.752 5.012 1.00 0.00 H new ATOM 0 HB1 ALA A 6 14.039 3.809 6.984 1.00 0.00 H new ATOM 0 HB2 ALA A 6 12.373 4.248 7.430 1.00 0.00 H new ATOM 0 HB3 ALA A 6 12.997 2.626 7.810 1.00 0.00 H new ATOM 105 N LYS A 8 12.535 -0.581 3.138 1.00 0.00 N ATOM 106 CA LYS A 8 12.269 -0.830 1.693 1.00 0.00 C ATOM 107 C LYS A 8 12.831 0.324 0.858 1.00 0.00 C ATOM 108 O LYS A 8 13.294 0.131 -0.248 1.00 0.00 O ATOM 109 CB LYS A 8 10.759 -0.945 1.460 1.00 0.00 C ATOM 110 CG LYS A 8 10.337 -2.411 1.571 1.00 0.00 C ATOM 111 CD LYS A 8 10.752 -2.962 2.936 1.00 0.00 C ATOM 112 CE LYS A 8 10.332 -4.429 3.045 1.00 0.00 C ATOM 113 NZ LYS A 8 10.992 -5.215 1.964 1.00 0.00 N1+ ATOM 0 HA LYS A 8 12.753 -1.760 1.394 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.220 -0.344 2.192 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.501 -0.555 0.475 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.258 -2.500 1.444 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.801 -2.995 0.776 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.831 -2.871 3.064 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.287 -2.380 3.731 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.611 -4.827 4.021 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.249 -4.516 2.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.025 -6.219 2.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.452 -5.112 1.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.960 -4.863 1.821 1.00 0.00 H new ATOM 127 N ALA A 9 12.793 1.525 1.373 1.00 0.00 N ATOM 128 CA ALA A 9 13.322 2.684 0.603 1.00 0.00 C ATOM 129 C ALA A 9 14.852 2.677 0.638 1.00 0.00 C ATOM 130 O ALA A 9 15.506 2.688 -0.386 1.00 0.00 O ATOM 131 CB ALA A 9 12.806 3.982 1.226 1.00 0.00 C ATOM 0 H ALA A 9 12.418 1.751 2.294 1.00 0.00 H new ATOM 0 HA ALA A 9 12.987 2.612 -0.432 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.191 4.833 0.665 1.00 0.00 H new ATOM 0 HB2 ALA A 9 11.716 3.991 1.197 1.00 0.00 H new ATOM 0 HB3 ALA A 9 13.142 4.048 2.261 1.00 0.00 H new ATOM 137 N ALA A 10 15.431 2.663 1.807 1.00 0.00 N ATOM 138 CA ALA A 10 16.917 2.661 1.901 1.00 0.00 C ATOM 139 C ALA A 10 17.477 1.462 1.133 1.00 0.00 C ATOM 140 O ALA A 10 18.571 1.506 0.603 1.00 0.00 O ATOM 141 CB ALA A 10 17.338 2.563 3.369 1.00 0.00 C ATOM 0 H ALA A 10 14.939 2.653 2.700 1.00 0.00 H new ATOM 0 HA ALA A 10 17.306 3.584 1.471 1.00 0.00 H new ATOM 0 HB1 ALA A 10 18.426 2.562 3.436 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.942 3.416 3.919 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.947 1.641 3.799 1.00 0.00 H new ATOM 164 N PHE A 12 15.916 -0.288 -1.638 1.00 0.00 N ATOM 165 CA PHE A 12 15.769 -0.084 -3.132 1.00 0.00 C ATOM 166 C PHE A 12 16.953 0.760 -3.603 1.00 0.00 C ATOM 167 O PHE A 12 17.429 0.616 -4.712 1.00 0.00 O ATOM 168 CB PHE A 12 14.445 0.633 -3.524 1.00 0.00 C ATOM 169 CG PHE A 12 14.491 0.978 -5.014 1.00 0.00 C ATOM 170 CD1 PHE A 12 14.631 -0.038 -5.980 1.00 0.00 C ATOM 171 CD2 PHE A 12 14.391 2.317 -5.437 1.00 0.00 C ATOM 172 CE1 PHE A 12 14.669 0.285 -7.342 1.00 0.00 C ATOM 173 CE2 PHE A 12 14.430 2.631 -6.801 1.00 0.00 C ATOM 174 CZ PHE A 12 14.569 1.617 -7.751 1.00 0.00 C ATOM 0 HA PHE A 12 15.746 -1.065 -3.608 1.00 0.00 H new ATOM 0 HB2 PHE A 12 13.591 -0.010 -3.312 1.00 0.00 H new ATOM 0 HB3 PHE A 12 14.317 1.539 -2.931 1.00 0.00 H new ATOM 0 HD1 PHE A 12 14.709 -1.069 -5.669 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.284 3.105 -4.707 1.00 0.00 H new ATOM 0 HE1 PHE A 12 14.776 -0.498 -8.078 1.00 0.00 H new ATOM 0 HE2 PHE A 12 14.352 3.660 -7.119 1.00 0.00 H new ATOM 0 HZ PHE A 12 14.599 1.863 -8.802 1.00 0.00 H new ATOM 184 N ALA A 13 17.445 1.629 -2.760 1.00 0.00 N ATOM 185 CA ALA A 13 18.619 2.470 -3.160 1.00 0.00 C ATOM 186 C ALA A 13 19.842 1.566 -3.376 1.00 0.00 C ATOM 187 O ALA A 13 20.456 1.586 -4.424 1.00 0.00 O ATOM 188 CB ALA A 13 18.941 3.502 -2.071 1.00 0.00 C ATOM 0 H ALA A 13 17.090 1.795 -1.818 1.00 0.00 H new ATOM 0 HA ALA A 13 18.373 2.996 -4.082 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.796 4.103 -2.380 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.078 4.151 -1.918 1.00 0.00 H new ATOM 0 HB3 ALA A 13 19.177 2.987 -1.140 1.00 0.00 H new ATOM 194 N ARG A 14 20.204 0.774 -2.396 1.00 0.00 N ATOM 195 CA ARG A 14 21.385 -0.121 -2.557 1.00 0.00 C ATOM 196 C ARG A 14 21.320 -0.819 -3.920 1.00 0.00 C ATOM 197 O ARG A 14 22.310 -0.924 -4.618 1.00 0.00 O ATOM 198 CB ARG A 14 21.377 -1.175 -1.444 1.00 0.00 C ATOM 199 CG ARG A 14 21.249 -0.490 -0.079 1.00 0.00 C ATOM 200 CD ARG A 14 22.590 0.135 0.314 1.00 0.00 C ATOM 201 NE ARG A 14 22.447 0.840 1.620 1.00 0.00 N ATOM 202 CZ ARG A 14 22.051 0.186 2.677 1.00 0.00 C ATOM 203 NH1 ARG A 14 21.270 0.767 3.546 1.00 0.00 N1+ ATOM 204 NH2 ARG A 14 22.437 -1.047 2.866 1.00 0.00 N ATOM 0 H ARG A 14 19.732 0.711 -1.494 1.00 0.00 H new ATOM 0 HA ARG A 14 22.299 0.470 -2.497 1.00 0.00 H new ATOM 0 HB2 ARG A 14 20.548 -1.867 -1.593 1.00 0.00 H new ATOM 0 HB3 ARG A 14 22.294 -1.763 -1.481 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.477 0.278 -0.118 1.00 0.00 H new ATOM 0 HG3 ARG A 14 20.940 -1.215 0.674 1.00 0.00 H new ATOM 0 HD2 ARG A 14 23.356 -0.637 0.388 1.00 0.00 H new ATOM 0 HD3 ARG A 14 22.916 0.835 -0.455 1.00 0.00 H new ATOM 0 HE ARG A 14 22.659 1.835 1.687 1.00 0.00 H new ATOM 0 HH11 ARG A 14 20.970 1.731 3.398 1.00 0.00 H new ATOM 0 HH12 ARG A 14 20.959 0.257 4.373 1.00 0.00 H new ATOM 0 HH21 ARG A 14 23.049 -1.500 2.187 1.00 0.00 H new ATOM 0 HH22 ARG A 14 22.127 -1.557 3.693 1.00 0.00 H new ATOM 235 N LEU A 16 19.683 0.308 -6.408 1.00 0.00 N ATOM 236 CA LEU A 16 19.615 1.382 -7.442 1.00 0.00 C ATOM 237 C LEU A 16 21.031 1.790 -7.858 1.00 0.00 C ATOM 238 O LEU A 16 21.281 2.120 -9.001 1.00 0.00 O ATOM 239 CB LEU A 16 18.883 2.597 -6.865 1.00 0.00 C ATOM 240 CG LEU A 16 18.354 3.472 -8.007 1.00 0.00 C ATOM 241 CD1 LEU A 16 17.341 4.479 -7.456 1.00 0.00 C ATOM 242 CD2 LEU A 16 19.517 4.225 -8.660 1.00 0.00 C ATOM 0 HA LEU A 16 19.077 1.010 -8.314 1.00 0.00 H new ATOM 0 HB2 LEU A 16 18.058 2.270 -6.232 1.00 0.00 H new ATOM 0 HB3 LEU A 16 19.558 3.175 -6.234 1.00 0.00 H new ATOM 0 HG LEU A 16 17.869 2.839 -8.750 1.00 0.00 H new ATOM 0 HD11 LEU A 16 16.966 5.100 -8.269 1.00 0.00 H new ATOM 0 HD12 LEU A 16 16.510 3.944 -6.995 1.00 0.00 H new ATOM 0 HD13 LEU A 16 17.824 5.110 -6.710 1.00 0.00 H new ATOM 0 HD21 LEU A 16 19.138 4.846 -9.472 1.00 0.00 H new ATOM 0 HD22 LEU A 16 20.005 4.856 -7.917 1.00 0.00 H new ATOM 0 HD23 LEU A 16 20.237 3.509 -9.057 1.00 0.00 H new ATOM 254 N ALA A 17 21.960 1.774 -6.941 1.00 0.00 N ATOM 255 CA ALA A 17 23.357 2.165 -7.290 1.00 0.00 C ATOM 256 C ALA A 17 24.014 1.049 -8.101 1.00 0.00 C ATOM 257 O ALA A 17 24.811 1.295 -8.984 1.00 0.00 O ATOM 258 CB ALA A 17 24.159 2.401 -6.008 1.00 0.00 C ATOM 0 H ALA A 17 21.813 1.508 -5.967 1.00 0.00 H new ATOM 0 HA ALA A 17 23.338 3.081 -7.881 1.00 0.00 H new ATOM 0 HB1 ALA A 17 25.179 2.687 -6.264 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.693 3.199 -5.429 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.176 1.486 -5.416 1.00 0.00 H new ATOM 264 N ASN A 18 23.689 -0.180 -7.804 1.00 0.00 N ATOM 265 CA ASN A 18 24.304 -1.315 -8.563 1.00 0.00 C ATOM 266 C ASN A 18 23.809 -1.285 -10.010 1.00 0.00 C ATOM 267 O ASN A 18 24.397 -1.882 -10.890 1.00 0.00 O ATOM 268 CB ASN A 18 23.910 -2.648 -7.917 1.00 0.00 C ATOM 269 CG ASN A 18 23.770 -2.462 -6.403 1.00 0.00 C ATOM 270 OD1 ASN A 18 24.207 -1.365 -5.849 1.00 0.00 O flip ATOM 271 ND2 ASN A 18 23.264 -3.328 -5.717 1.00 0.00 N flip ATOM 0 H ASN A 18 23.029 -0.450 -7.074 1.00 0.00 H new ATOM 0 HA ASN A 18 25.389 -1.214 -8.544 1.00 0.00 H new ATOM 0 HB2 ASN A 18 22.970 -3.004 -8.338 1.00 0.00 H new ATOM 0 HB3 ASN A 18 24.664 -3.405 -8.133 1.00 0.00 H new ATOM 0 HD21 ASN A 18 22.922 -4.186 -6.149 1.00 0.00 H new ATOM 0 HD22 ASN A 18 23.181 -3.197 -4.709 1.00 0.00 H new ATOM 278 N TYR A 19 22.734 -0.591 -10.267 1.00 0.00 N ATOM 279 CA TYR A 19 22.206 -0.521 -11.655 1.00 0.00 C ATOM 280 C TYR A 19 22.584 0.827 -12.275 1.00 0.00 C ATOM 281 O TYR A 19 22.582 0.982 -13.479 1.00 0.00 O ATOM 282 CB TYR A 19 20.684 -0.666 -11.622 1.00 0.00 C ATOM 283 CG TYR A 19 20.084 0.011 -12.828 1.00 0.00 C ATOM 284 CD1 TYR A 19 20.022 1.407 -12.886 1.00 0.00 C ATOM 285 CD2 TYR A 19 19.591 -0.758 -13.886 1.00 0.00 C ATOM 286 CE1 TYR A 19 19.463 2.036 -14.003 1.00 0.00 C ATOM 287 CE2 TYR A 19 19.032 -0.130 -15.005 1.00 0.00 C ATOM 288 CZ TYR A 19 18.969 1.268 -15.064 1.00 0.00 C ATOM 289 OH TYR A 19 18.417 1.889 -16.166 1.00 0.00 O ATOM 0 H TYR A 19 22.199 -0.069 -9.573 1.00 0.00 H new ATOM 0 HA TYR A 19 22.634 -1.325 -12.254 1.00 0.00 H new ATOM 0 HB2 TYR A 19 20.409 -1.721 -11.611 1.00 0.00 H new ATOM 0 HB3 TYR A 19 20.286 -0.223 -10.709 1.00 0.00 H new ATOM 0 HD1 TYR A 19 20.406 1.999 -12.068 1.00 0.00 H new ATOM 0 HD2 TYR A 19 19.641 -1.836 -13.840 1.00 0.00 H new ATOM 0 HE1 TYR A 19 19.412 3.114 -14.047 1.00 0.00 H new ATOM 0 HE2 TYR A 19 18.649 -0.723 -15.823 1.00 0.00 H new ATOM 0 HH TYR A 19 18.124 1.212 -16.811 1.00 0.00 H new