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= -0.121 (180deg=-0.748) USER MOD Single : A 18 ASN :FLIP amide:sc= -4.21! C(o=-8.6!,f=-4.2!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 8.812 0.815 6.449 1.00 0.00 N ATOM 60 CA LEU A 5 8.695 1.553 5.166 1.00 0.00 C ATOM 61 C LEU A 5 10.050 2.185 4.827 1.00 0.00 C ATOM 62 O LEU A 5 10.445 2.263 3.680 1.00 0.00 O ATOM 63 CB LEU A 5 7.622 2.646 5.327 1.00 0.00 C ATOM 64 CG LEU A 5 7.870 3.787 4.340 1.00 0.00 C ATOM 65 CD1 LEU A 5 7.852 3.250 2.906 1.00 0.00 C ATOM 66 CD2 LEU A 5 6.770 4.838 4.501 1.00 0.00 C ATOM 0 HA LEU A 5 8.408 0.879 4.359 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.633 2.220 5.159 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.635 3.030 6.347 1.00 0.00 H new ATOM 0 HG LEU A 5 8.843 4.234 4.542 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.029 4.069 2.209 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.633 2.498 2.789 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.881 2.800 2.698 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.941 5.655 3.800 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.800 4.384 4.299 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.784 5.226 5.520 1.00 0.00 H new ATOM 78 N ALA A 6 10.766 2.636 5.821 1.00 0.00 N ATOM 79 CA ALA A 6 12.097 3.268 5.552 1.00 0.00 C ATOM 80 C ALA A 6 13.115 2.191 5.169 1.00 0.00 C ATOM 81 O ALA A 6 14.011 2.427 4.383 1.00 0.00 O ATOM 82 CB ALA A 6 12.598 4.020 6.794 1.00 0.00 C ATOM 0 H ALA A 6 10.492 2.596 6.803 1.00 0.00 H new ATOM 0 HA ALA A 6 11.983 3.976 4.731 1.00 0.00 H new ATOM 0 HB1 ALA A 6 13.566 4.472 6.579 1.00 0.00 H new ATOM 0 HB2 ALA A 6 11.884 4.800 7.060 1.00 0.00 H new ATOM 0 HB3 ALA A 6 12.700 3.322 7.625 1.00 0.00 H new ATOM 105 N LYS A 8 12.518 -0.456 3.459 1.00 0.00 N ATOM 106 CA LYS A 8 12.249 -0.928 2.070 1.00 0.00 C ATOM 107 C LYS A 8 12.814 0.082 1.068 1.00 0.00 C ATOM 108 O LYS A 8 13.241 -0.278 -0.010 1.00 0.00 O ATOM 109 CB LYS A 8 10.742 -1.081 1.850 1.00 0.00 C ATOM 110 CG LYS A 8 10.283 -2.441 2.382 1.00 0.00 C ATOM 111 CD LYS A 8 8.828 -2.683 1.975 1.00 0.00 C ATOM 112 CE LYS A 8 8.368 -4.039 2.512 1.00 0.00 C ATOM 113 NZ LYS A 8 8.500 -4.054 3.996 1.00 0.00 N1+ ATOM 0 HA LYS A 8 12.729 -1.895 1.923 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.206 -0.280 2.359 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.508 -0.996 0.789 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.919 -3.232 1.985 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.378 -2.470 3.467 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.192 -1.889 2.368 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.734 -2.659 0.889 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.332 -4.223 2.226 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.967 -4.838 2.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.870 -4.780 4.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.484 -4.270 4.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.238 -3.122 4.377 1.00 0.00 H new ATOM 127 N ALA A 9 12.828 1.342 1.416 1.00 0.00 N ATOM 128 CA ALA A 9 13.377 2.362 0.478 1.00 0.00 C ATOM 129 C ALA A 9 14.904 2.347 0.561 1.00 0.00 C ATOM 130 O ALA A 9 15.591 2.555 -0.419 1.00 0.00 O ATOM 131 CB ALA A 9 12.858 3.748 0.866 1.00 0.00 C ATOM 0 H ALA A 9 12.485 1.706 2.305 1.00 0.00 H new ATOM 0 HA ALA A 9 13.061 2.132 -0.540 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.260 4.493 0.179 1.00 0.00 H new ATOM 0 HB2 ALA A 9 11.769 3.757 0.813 1.00 0.00 H new ATOM 0 HB3 ALA A 9 13.174 3.984 1.882 1.00 0.00 H new ATOM 137 N ALA A 10 15.441 2.095 1.724 1.00 0.00 N ATOM 138 CA ALA A 10 16.923 2.060 1.870 1.00 0.00 C ATOM 139 C ALA A 10 17.481 0.909 1.033 1.00 0.00 C ATOM 140 O ALA A 10 18.589 0.967 0.534 1.00 0.00 O ATOM 141 CB ALA A 10 17.289 1.847 3.339 1.00 0.00 C ATOM 0 H ALA A 10 14.916 1.912 2.579 1.00 0.00 H new ATOM 0 HA ALA A 10 17.347 3.004 1.527 1.00 0.00 H new ATOM 0 HB1 ALA A 10 18.374 1.822 3.444 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.886 2.664 3.937 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.869 0.903 3.685 1.00 0.00 H new ATOM 164 N PHE A 12 16.071 -0.325 -1.873 1.00 0.00 N ATOM 165 CA PHE A 12 16.014 0.091 -3.312 1.00 0.00 C ATOM 166 C PHE A 12 17.279 0.895 -3.611 1.00 0.00 C ATOM 167 O PHE A 12 17.758 0.932 -4.727 1.00 0.00 O ATOM 168 CB PHE A 12 14.770 0.964 -3.583 1.00 0.00 C ATOM 169 CG PHE A 12 13.535 0.321 -2.952 1.00 0.00 C ATOM 170 CD1 PHE A 12 12.376 1.087 -2.741 1.00 0.00 C ATOM 171 CD2 PHE A 12 13.535 -1.041 -2.584 1.00 0.00 C ATOM 172 CE1 PHE A 12 11.236 0.504 -2.175 1.00 0.00 C ATOM 173 CE2 PHE A 12 12.391 -1.616 -2.016 1.00 0.00 C ATOM 174 CZ PHE A 12 11.244 -0.845 -1.813 1.00 0.00 C ATOM 0 HA PHE A 12 15.949 -0.791 -3.950 1.00 0.00 H new ATOM 0 HB2 PHE A 12 14.920 1.963 -3.173 1.00 0.00 H new ATOM 0 HB3 PHE A 12 14.622 1.079 -4.657 1.00 0.00 H new ATOM 0 HD1 PHE A 12 12.365 2.131 -3.017 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.419 -1.642 -2.741 1.00 0.00 H new ATOM 0 HE1 PHE A 12 10.348 1.099 -2.018 1.00 0.00 H new ATOM 0 HE2 PHE A 12 12.396 -2.659 -1.734 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.363 -1.292 -1.376 1.00 0.00 H new ATOM 184 N ALA A 13 17.828 1.532 -2.610 1.00 0.00 N ATOM 185 CA ALA A 13 19.080 2.329 -2.828 1.00 0.00 C ATOM 186 C ALA A 13 20.236 1.378 -3.164 1.00 0.00 C ATOM 187 O ALA A 13 20.872 1.508 -4.191 1.00 0.00 O ATOM 188 CB ALA A 13 19.433 3.133 -1.569 1.00 0.00 C ATOM 0 H ALA A 13 17.469 1.538 -1.655 1.00 0.00 H new ATOM 0 HA ALA A 13 18.916 3.022 -3.653 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.344 3.705 -1.746 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.617 3.815 -1.332 1.00 0.00 H new ATOM 0 HB3 ALA A 13 19.590 2.451 -0.734 1.00 0.00 H new ATOM 194 N ARG A 14 20.518 0.424 -2.313 1.00 0.00 N ATOM 195 CA ARG A 14 21.634 -0.521 -2.600 1.00 0.00 C ATOM 196 C ARG A 14 21.542 -0.995 -4.055 1.00 0.00 C ATOM 197 O ARG A 14 22.533 -1.072 -4.753 1.00 0.00 O ATOM 198 CB ARG A 14 21.525 -1.731 -1.668 1.00 0.00 C ATOM 199 CG ARG A 14 21.552 -1.263 -0.211 1.00 0.00 C ATOM 200 CD ARG A 14 22.836 -0.473 0.049 1.00 0.00 C ATOM 201 NE ARG A 14 22.612 0.962 -0.282 1.00 0.00 N ATOM 202 CZ ARG A 14 23.570 1.831 -0.105 1.00 0.00 C ATOM 203 NH1 ARG A 14 24.276 1.810 0.993 1.00 0.00 N1+ ATOM 204 NH2 ARG A 14 23.823 2.719 -1.027 1.00 0.00 N ATOM 0 H ARG A 14 20.024 0.261 -1.435 1.00 0.00 H new ATOM 0 HA ARG A 14 22.587 -0.017 -2.440 1.00 0.00 H new ATOM 0 HB2 ARG A 14 20.602 -2.275 -1.868 1.00 0.00 H new ATOM 0 HB3 ARG A 14 22.348 -2.421 -1.854 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.682 -0.641 -0.002 1.00 0.00 H new ATOM 0 HG3 ARG A 14 21.499 -2.121 0.459 1.00 0.00 H new ATOM 0 HD2 ARG A 14 23.133 -0.574 1.093 1.00 0.00 H new ATOM 0 HD3 ARG A 14 23.651 -0.874 -0.554 1.00 0.00 H new ATOM 0 HE ARG A 14 21.709 1.266 -0.647 1.00 0.00 H new ATOM 0 HH11 ARG A 14 24.079 1.115 1.713 1.00 0.00 H new ATOM 0 HH12 ARG A 14 25.024 2.489 1.131 1.00 0.00 H new ATOM 0 HH21 ARG A 14 23.272 2.734 -1.885 1.00 0.00 H new ATOM 0 HH22 ARG A 14 24.571 3.398 -0.889 1.00 0.00 H new ATOM 235 N LEU A 16 19.850 0.575 -6.419 1.00 0.00 N ATOM 236 CA LEU A 16 19.884 1.788 -7.283 1.00 0.00 C ATOM 237 C LEU A 16 21.319 2.049 -7.750 1.00 0.00 C ATOM 238 O LEU A 16 21.549 2.495 -8.857 1.00 0.00 O ATOM 239 CB LEU A 16 19.378 2.991 -6.485 1.00 0.00 C ATOM 240 CG LEU A 16 18.880 4.073 -7.447 1.00 0.00 C ATOM 241 CD1 LEU A 16 18.076 5.115 -6.670 1.00 0.00 C ATOM 242 CD2 LEU A 16 20.076 4.751 -8.121 1.00 0.00 C ATOM 0 HA LEU A 16 19.247 1.632 -8.153 1.00 0.00 H new ATOM 0 HB2 LEU A 16 18.572 2.685 -5.818 1.00 0.00 H new ATOM 0 HB3 LEU A 16 20.177 3.387 -5.859 1.00 0.00 H new ATOM 0 HG LEU A 16 18.246 3.617 -8.208 1.00 0.00 H new ATOM 0 HD11 LEU A 16 17.721 5.885 -7.355 1.00 0.00 H new ATOM 0 HD12 LEU A 16 17.223 4.634 -6.192 1.00 0.00 H new ATOM 0 HD13 LEU A 16 18.710 5.570 -5.909 1.00 0.00 H new ATOM 0 HD21 LEU A 16 19.720 5.521 -8.805 1.00 0.00 H new ATOM 0 HD22 LEU A 16 20.712 5.207 -7.362 1.00 0.00 H new ATOM 0 HD23 LEU A 16 20.649 4.009 -8.676 1.00 0.00 H new ATOM 254 N ALA A 17 22.286 1.780 -6.916 1.00 0.00 N ATOM 255 CA ALA A 17 23.705 2.019 -7.315 1.00 0.00 C ATOM 256 C ALA A 17 24.176 0.909 -8.258 1.00 0.00 C ATOM 257 O ALA A 17 25.036 1.116 -9.092 1.00 0.00 O ATOM 258 CB ALA A 17 24.588 2.036 -6.065 1.00 0.00 C ATOM 0 H ALA A 17 22.157 1.405 -5.976 1.00 0.00 H new ATOM 0 HA ALA A 17 23.777 2.978 -7.828 1.00 0.00 H new ATOM 0 HB1 ALA A 17 25.624 2.210 -6.354 1.00 0.00 H new ATOM 0 HB2 ALA A 17 24.259 2.832 -5.398 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.511 1.077 -5.552 1.00 0.00 H new ATOM 264 N ASN A 18 23.628 -0.268 -8.132 1.00 0.00 N ATOM 265 CA ASN A 18 24.060 -1.388 -9.029 1.00 0.00 C ATOM 266 C ASN A 18 23.492 -1.166 -10.433 1.00 0.00 C ATOM 267 O ASN A 18 23.982 -1.712 -11.402 1.00 0.00 O ATOM 268 CB ASN A 18 23.552 -2.727 -8.482 1.00 0.00 C ATOM 269 CG ASN A 18 23.506 -2.672 -6.953 1.00 0.00 C ATOM 270 OD1 ASN A 18 24.086 -1.683 -6.329 1.00 0.00 O flip ATOM 271 ND2 ASN A 18 22.942 -3.542 -6.321 1.00 0.00 N flip ATOM 0 H ASN A 18 22.905 -0.506 -7.453 1.00 0.00 H new ATOM 0 HA ASN A 18 25.149 -1.409 -9.071 1.00 0.00 H new ATOM 0 HB2 ASN A 18 22.559 -2.940 -8.878 1.00 0.00 H new ATOM 0 HB3 ASN A 18 24.206 -3.536 -8.807 1.00 0.00 H new ATOM 0 HD21 ASN A 18 22.489 -4.315 -6.809 1.00 0.00 H new ATOM 0 HD22 ASN A 18 22.921 -3.500 -5.302 1.00 0.00 H new ATOM 278 N TYR A 19 22.464 -0.371 -10.552 1.00 0.00 N ATOM 279 CA TYR A 19 21.870 -0.119 -11.892 1.00 0.00 C ATOM 280 C TYR A 19 22.628 1.014 -12.586 1.00 0.00 C ATOM 281 O TYR A 19 22.811 0.998 -13.787 1.00 0.00 O ATOM 282 CB TYR A 19 20.403 0.272 -11.721 1.00 0.00 C ATOM 283 CG TYR A 19 19.951 1.060 -12.923 1.00 0.00 C ATOM 284 CD1 TYR A 19 20.366 2.387 -13.085 1.00 0.00 C ATOM 285 CD2 TYR A 19 19.119 0.464 -13.875 1.00 0.00 C ATOM 286 CE1 TYR A 19 19.946 3.119 -14.201 1.00 0.00 C ATOM 287 CE2 TYR A 19 18.698 1.194 -14.992 1.00 0.00 C ATOM 288 CZ TYR A 19 19.112 2.522 -15.155 1.00 0.00 C ATOM 289 OH TYR A 19 18.698 3.244 -16.256 1.00 0.00 O ATOM 0 H TYR A 19 22.011 0.114 -9.778 1.00 0.00 H new ATOM 0 HA TYR A 19 21.941 -1.020 -12.501 1.00 0.00 H new ATOM 0 HB2 TYR A 19 19.788 -0.621 -11.606 1.00 0.00 H new ATOM 0 HB3 TYR A 19 20.277 0.865 -10.815 1.00 0.00 H new ATOM 0 HD1 TYR A 19 21.010 2.845 -12.349 1.00 0.00 H new ATOM 0 HD2 TYR A 19 18.801 -0.560 -13.748 1.00 0.00 H new ATOM 0 HE1 TYR A 19 20.265 4.143 -14.327 1.00 0.00 H new ATOM 0 HE2 TYR A 19 18.055 0.734 -15.727 1.00 0.00 H new ATOM 0 HH TYR A 19 18.126 2.682 -16.819 1.00 0.00 H new