USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN :FLIP amide:sc= -4.84! C(o=-9!,f=-4.8!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 8.752 0.948 6.062 1.00 0.00 N ATOM 60 CA LEU A 5 8.754 1.766 4.821 1.00 0.00 C ATOM 61 C LEU A 5 10.145 2.376 4.624 1.00 0.00 C ATOM 62 O LEU A 5 10.553 2.675 3.518 1.00 0.00 O ATOM 63 CB LEU A 5 7.716 2.889 4.934 1.00 0.00 C ATOM 64 CG LEU A 5 6.293 2.314 4.897 1.00 0.00 C ATOM 65 CD1 LEU A 5 5.902 1.983 3.453 1.00 0.00 C ATOM 66 CD2 LEU A 5 6.218 1.042 5.745 1.00 0.00 C ATOM 0 HA LEU A 5 8.503 1.133 3.970 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.868 3.440 5.862 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.849 3.598 4.117 1.00 0.00 H new ATOM 0 HG LEU A 5 5.605 3.057 5.300 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.891 1.575 3.434 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.939 2.890 2.849 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.597 1.248 3.047 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.205 0.642 5.712 1.00 0.00 H new ATOM 0 HD22 LEU A 5 6.914 0.301 5.351 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.482 1.276 6.776 1.00 0.00 H new ATOM 78 N ALA A 6 10.878 2.559 5.690 1.00 0.00 N ATOM 79 CA ALA A 6 12.245 3.151 5.556 1.00 0.00 C ATOM 80 C ALA A 6 13.233 2.065 5.128 1.00 0.00 C ATOM 81 O ALA A 6 14.256 2.343 4.535 1.00 0.00 O ATOM 82 CB ALA A 6 12.699 3.757 6.893 1.00 0.00 C ATOM 0 H ALA A 6 10.594 2.327 6.642 1.00 0.00 H new ATOM 0 HA ALA A 6 12.214 3.939 4.803 1.00 0.00 H new ATOM 0 HB1 ALA A 6 13.696 4.184 6.779 1.00 0.00 H new ATOM 0 HB2 ALA A 6 12.002 4.539 7.194 1.00 0.00 H new ATOM 0 HB3 ALA A 6 12.722 2.979 7.656 1.00 0.00 H new ATOM 105 N LYS A 8 12.472 -0.398 3.025 1.00 0.00 N ATOM 106 CA LYS A 8 12.230 -0.703 1.585 1.00 0.00 C ATOM 107 C LYS A 8 12.818 0.419 0.724 1.00 0.00 C ATOM 108 O LYS A 8 13.248 0.194 -0.390 1.00 0.00 O ATOM 109 CB LYS A 8 10.726 -0.818 1.319 1.00 0.00 C ATOM 110 CG LYS A 8 10.221 -2.183 1.787 1.00 0.00 C ATOM 111 CD LYS A 8 8.788 -2.389 1.292 1.00 0.00 C ATOM 112 CE LYS A 8 8.257 -3.729 1.800 1.00 0.00 C ATOM 113 NZ LYS A 8 6.859 -3.918 1.322 1.00 0.00 N1+ ATOM 0 HA LYS A 8 12.709 -1.649 1.333 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.193 -0.024 1.842 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.525 -0.690 0.255 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.867 -2.973 1.405 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.254 -2.242 2.875 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.151 -1.577 1.643 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.762 -2.366 0.203 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.889 -4.542 1.443 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.288 -3.756 2.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.495 -4.829 1.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.261 -3.147 1.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.844 -3.909 0.282 1.00 0.00 H new ATOM 127 N ALA A 9 12.846 1.624 1.228 1.00 0.00 N ATOM 128 CA ALA A 9 13.412 2.749 0.432 1.00 0.00 C ATOM 129 C ALA A 9 14.938 2.714 0.531 1.00 0.00 C ATOM 130 O ALA A 9 15.636 2.691 -0.464 1.00 0.00 O ATOM 131 CB ALA A 9 12.896 4.077 0.989 1.00 0.00 C ATOM 0 H ALA A 9 12.502 1.876 2.154 1.00 0.00 H new ATOM 0 HA ALA A 9 13.109 2.651 -0.610 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.310 4.901 0.407 1.00 0.00 H new ATOM 0 HB2 ALA A 9 11.808 4.099 0.927 1.00 0.00 H new ATOM 0 HB3 ALA A 9 13.202 4.178 2.030 1.00 0.00 H new ATOM 137 N ALA A 10 15.461 2.713 1.727 1.00 0.00 N ATOM 138 CA ALA A 10 16.940 2.683 1.899 1.00 0.00 C ATOM 139 C ALA A 10 17.518 1.459 1.185 1.00 0.00 C ATOM 140 O ALA A 10 18.620 1.492 0.671 1.00 0.00 O ATOM 141 CB ALA A 10 17.277 2.608 3.389 1.00 0.00 C ATOM 0 H ALA A 10 14.925 2.732 2.595 1.00 0.00 H new ATOM 0 HA ALA A 10 17.371 3.588 1.471 1.00 0.00 H new ATOM 0 HB1 ALA A 10 18.359 2.586 3.517 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.869 3.481 3.899 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.843 1.704 3.815 1.00 0.00 H new ATOM 164 N PHE A 12 16.070 -0.346 -1.569 1.00 0.00 N ATOM 165 CA PHE A 12 15.992 -0.153 -3.068 1.00 0.00 C ATOM 166 C PHE A 12 17.188 0.703 -3.486 1.00 0.00 C ATOM 167 O PHE A 12 17.727 0.550 -4.564 1.00 0.00 O ATOM 168 CB PHE A 12 14.679 0.541 -3.531 1.00 0.00 C ATOM 169 CG PHE A 12 14.796 0.870 -5.018 1.00 0.00 C ATOM 170 CD1 PHE A 12 15.128 -0.137 -5.945 1.00 0.00 C ATOM 171 CD2 PHE A 12 14.575 2.181 -5.480 1.00 0.00 C ATOM 172 CE1 PHE A 12 15.234 0.166 -7.308 1.00 0.00 C ATOM 173 CE2 PHE A 12 14.684 2.477 -6.844 1.00 0.00 C ATOM 174 CZ PHE A 12 15.013 1.470 -7.756 1.00 0.00 C ATOM 0 HA PHE A 12 16.004 -1.137 -3.538 1.00 0.00 H new ATOM 0 HB2 PHE A 12 13.824 -0.112 -3.355 1.00 0.00 H new ATOM 0 HB3 PHE A 12 14.509 1.451 -2.955 1.00 0.00 H new ATOM 0 HD1 PHE A 12 15.301 -1.147 -5.603 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.320 2.962 -4.779 1.00 0.00 H new ATOM 0 HE1 PHE A 12 15.487 -0.611 -8.014 1.00 0.00 H new ATOM 0 HE2 PHE A 12 14.514 3.485 -7.192 1.00 0.00 H new ATOM 0 HZ PHE A 12 15.096 1.701 -8.808 1.00 0.00 H new ATOM 184 N ALA A 13 17.623 1.591 -2.630 1.00 0.00 N ATOM 185 CA ALA A 13 18.808 2.441 -2.979 1.00 0.00 C ATOM 186 C ALA A 13 20.020 1.529 -3.206 1.00 0.00 C ATOM 187 O ALA A 13 20.643 1.558 -4.249 1.00 0.00 O ATOM 188 CB ALA A 13 19.124 3.425 -1.844 1.00 0.00 C ATOM 0 H ALA A 13 17.215 1.766 -1.711 1.00 0.00 H new ATOM 0 HA ALA A 13 18.583 3.010 -3.881 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.987 4.032 -2.118 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.264 4.073 -1.674 1.00 0.00 H new ATOM 0 HB3 ALA A 13 19.346 2.870 -0.932 1.00 0.00 H new ATOM 194 N ARG A 14 20.360 0.716 -2.237 1.00 0.00 N ATOM 195 CA ARG A 14 21.527 -0.196 -2.398 1.00 0.00 C ATOM 196 C ARG A 14 21.466 -0.872 -3.771 1.00 0.00 C ATOM 197 O ARG A 14 22.461 -0.985 -4.460 1.00 0.00 O ATOM 198 CB ARG A 14 21.479 -1.268 -1.306 1.00 0.00 C ATOM 199 CG ARG A 14 21.432 -0.602 0.072 1.00 0.00 C ATOM 200 CD ARG A 14 22.749 0.133 0.337 1.00 0.00 C ATOM 201 NE ARG A 14 22.833 0.494 1.782 1.00 0.00 N ATOM 202 CZ ARG A 14 22.709 -0.431 2.693 1.00 0.00 C ATOM 203 NH1 ARG A 14 21.905 -0.246 3.705 1.00 0.00 N1+ ATOM 204 NH2 ARG A 14 23.388 -1.541 2.593 1.00 0.00 N ATOM 0 H ARG A 14 19.877 0.647 -1.341 1.00 0.00 H new ATOM 0 HA ARG A 14 22.451 0.376 -2.317 1.00 0.00 H new ATOM 0 HB2 ARG A 14 20.603 -1.902 -1.444 1.00 0.00 H new ATOM 0 HB3 ARG A 14 22.354 -1.914 -1.378 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.598 0.098 0.120 1.00 0.00 H new ATOM 0 HG3 ARG A 14 21.262 -1.353 0.844 1.00 0.00 H new ATOM 0 HD2 ARG A 14 23.593 -0.498 0.059 1.00 0.00 H new ATOM 0 HD3 ARG A 14 22.807 1.031 -0.278 1.00 0.00 H new ATOM 0 HE ARG A 14 22.987 1.464 2.057 1.00 0.00 H new ATOM 0 HH11 ARG A 14 21.374 0.622 3.783 1.00 0.00 H new ATOM 0 HH12 ARG A 14 21.808 -0.969 4.418 1.00 0.00 H new ATOM 0 HH21 ARG A 14 24.016 -1.685 1.802 1.00 0.00 H new ATOM 0 HH22 ARG A 14 23.291 -2.264 3.306 1.00 0.00 H new ATOM 235 N LEU A 16 19.649 0.261 -6.260 1.00 0.00 N ATOM 236 CA LEU A 16 19.551 1.355 -7.268 1.00 0.00 C ATOM 237 C LEU A 16 20.955 1.738 -7.742 1.00 0.00 C ATOM 238 O LEU A 16 21.163 2.073 -8.891 1.00 0.00 O ATOM 239 CB LEU A 16 18.879 2.573 -6.626 1.00 0.00 C ATOM 240 CG LEU A 16 18.504 3.589 -7.710 1.00 0.00 C ATOM 241 CD1 LEU A 16 17.524 4.611 -7.133 1.00 0.00 C ATOM 242 CD2 LEU A 16 19.760 4.316 -8.199 1.00 0.00 C ATOM 0 HA LEU A 16 18.961 1.017 -8.120 1.00 0.00 H new ATOM 0 HB2 LEU A 16 17.987 2.263 -6.081 1.00 0.00 H new ATOM 0 HB3 LEU A 16 19.552 3.032 -5.902 1.00 0.00 H new ATOM 0 HG LEU A 16 18.041 3.065 -8.546 1.00 0.00 H new ATOM 0 HD11 LEU A 16 17.257 5.334 -7.904 1.00 0.00 H new ATOM 0 HD12 LEU A 16 16.625 4.099 -6.788 1.00 0.00 H new ATOM 0 HD13 LEU A 16 17.990 5.129 -6.295 1.00 0.00 H new ATOM 0 HD21 LEU A 16 19.486 5.037 -8.970 1.00 0.00 H new ATOM 0 HD22 LEU A 16 20.227 4.838 -7.364 1.00 0.00 H new ATOM 0 HD23 LEU A 16 20.462 3.592 -8.613 1.00 0.00 H new ATOM 254 N ALA A 17 21.919 1.694 -6.863 1.00 0.00 N ATOM 255 CA ALA A 17 23.308 2.059 -7.259 1.00 0.00 C ATOM 256 C ALA A 17 23.921 0.934 -8.095 1.00 0.00 C ATOM 257 O ALA A 17 24.754 1.168 -8.948 1.00 0.00 O ATOM 258 CB ALA A 17 24.152 2.274 -6.002 1.00 0.00 C ATOM 0 H ALA A 17 21.804 1.421 -5.887 1.00 0.00 H new ATOM 0 HA ALA A 17 23.286 2.975 -7.849 1.00 0.00 H new ATOM 0 HB1 ALA A 17 25.169 2.541 -6.288 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.719 3.078 -5.406 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.170 1.356 -5.414 1.00 0.00 H new ATOM 264 N ASN A 18 23.516 -0.283 -7.859 1.00 0.00 N ATOM 265 CA ASN A 18 24.085 -1.417 -8.650 1.00 0.00 C ATOM 266 C ASN A 18 23.437 -1.445 -10.034 1.00 0.00 C ATOM 267 O ASN A 18 23.630 -2.366 -10.803 1.00 0.00 O ATOM 268 CB ASN A 18 23.810 -2.746 -7.936 1.00 0.00 C ATOM 269 CG ASN A 18 23.757 -2.518 -6.424 1.00 0.00 C ATOM 270 OD1 ASN A 18 24.204 -1.396 -5.927 1.00 0.00 O flip ATOM 271 ND2 ASN A 18 23.311 -3.373 -5.685 1.00 0.00 N flip ATOM 0 H ASN A 18 22.821 -0.543 -7.159 1.00 0.00 H new ATOM 0 HA ASN A 18 25.162 -1.279 -8.748 1.00 0.00 H new ATOM 0 HB2 ASN A 18 22.867 -3.168 -8.283 1.00 0.00 H new ATOM 0 HB3 ASN A 18 24.590 -3.468 -8.177 1.00 0.00 H new ATOM 0 HD21 ASN A 18 22.962 -4.250 -6.072 1.00 0.00 H new ATOM 0 HD22 ASN A 18 23.286 -3.214 -4.678 1.00 0.00 H new ATOM 278 N TYR A 19 22.670 -0.440 -10.360 1.00 0.00 N ATOM 279 CA TYR A 19 22.012 -0.404 -11.692 1.00 0.00 C ATOM 280 C TYR A 19 22.872 0.416 -12.657 1.00 0.00 C ATOM 281 O TYR A 19 23.261 -0.061 -13.705 1.00 0.00 O ATOM 282 CB TYR A 19 20.632 0.243 -11.552 1.00 0.00 C ATOM 283 CG TYR A 19 20.232 0.874 -12.863 1.00 0.00 C ATOM 284 CD1 TYR A 19 19.500 2.066 -12.869 1.00 0.00 C ATOM 285 CD2 TYR A 19 20.591 0.265 -14.072 1.00 0.00 C ATOM 286 CE1 TYR A 19 19.127 2.652 -14.085 1.00 0.00 C ATOM 287 CE2 TYR A 19 20.218 0.851 -15.287 1.00 0.00 C ATOM 288 CZ TYR A 19 19.486 2.045 -15.295 1.00 0.00 C ATOM 289 OH TYR A 19 19.117 2.623 -16.493 1.00 0.00 O ATOM 0 H TYR A 19 22.472 0.359 -9.757 1.00 0.00 H new ATOM 0 HA TYR A 19 21.900 -1.417 -12.079 1.00 0.00 H new ATOM 0 HB2 TYR A 19 19.896 -0.506 -11.258 1.00 0.00 H new ATOM 0 HB3 TYR A 19 20.651 0.997 -10.765 1.00 0.00 H new ATOM 0 HD1 TYR A 19 19.223 2.534 -11.936 1.00 0.00 H new ATOM 0 HD2 TYR A 19 21.155 -0.656 -14.067 1.00 0.00 H new ATOM 0 HE1 TYR A 19 18.562 3.573 -14.090 1.00 0.00 H new ATOM 0 HE2 TYR A 19 20.495 0.382 -16.220 1.00 0.00 H new ATOM 0 HH TYR A 19 19.446 2.075 -17.236 1.00 0.00 H new