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+ -148:sc= -0.0472 (180deg=-0.581) USER MOD Single : A 18 ASN : amide:sc= -11.8! C(o=-12!,f=-6.1!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 8.787 0.952 6.452 1.00 0.00 N ATOM 60 CA LEU A 5 8.673 1.633 5.138 1.00 0.00 C ATOM 61 C LEU A 5 10.052 2.174 4.742 1.00 0.00 C ATOM 62 O LEU A 5 10.389 2.265 3.578 1.00 0.00 O ATOM 63 CB LEU A 5 7.661 2.789 5.268 1.00 0.00 C ATOM 64 CG LEU A 5 7.962 3.885 4.242 1.00 0.00 C ATOM 65 CD1 LEU A 5 7.852 3.321 2.822 1.00 0.00 C ATOM 66 CD2 LEU A 5 6.952 5.022 4.411 1.00 0.00 C ATOM 0 HA LEU A 5 8.328 0.939 4.371 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.649 2.412 5.120 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.702 3.204 6.275 1.00 0.00 H new ATOM 0 HG LEU A 5 8.974 4.257 4.402 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.068 4.109 2.100 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.567 2.508 2.697 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.842 2.945 2.657 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.161 5.806 3.683 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.944 4.639 4.253 1.00 0.00 H new ATOM 0 HD23 LEU A 5 7.031 5.432 5.418 1.00 0.00 H new ATOM 78 N ALA A 6 10.852 2.532 5.708 1.00 0.00 N ATOM 79 CA ALA A 6 12.210 3.071 5.385 1.00 0.00 C ATOM 80 C ALA A 6 13.144 1.920 5.002 1.00 0.00 C ATOM 81 O ALA A 6 13.984 2.058 4.136 1.00 0.00 O ATOM 82 CB ALA A 6 12.792 3.817 6.596 1.00 0.00 C ATOM 0 H ALA A 6 10.629 2.477 6.702 1.00 0.00 H new ATOM 0 HA ALA A 6 12.120 3.765 4.550 1.00 0.00 H new ATOM 0 HB1 ALA A 6 13.780 4.203 6.345 1.00 0.00 H new ATOM 0 HB2 ALA A 6 12.136 4.645 6.863 1.00 0.00 H new ATOM 0 HB3 ALA A 6 12.874 3.132 7.440 1.00 0.00 H new ATOM 105 N LYS A 8 12.430 -0.609 3.368 1.00 0.00 N ATOM 106 CA LYS A 8 12.127 -1.016 1.968 1.00 0.00 C ATOM 107 C LYS A 8 12.748 -0.010 0.998 1.00 0.00 C ATOM 108 O LYS A 8 13.203 -0.364 -0.072 1.00 0.00 O ATOM 109 CB LYS A 8 10.612 -1.058 1.761 1.00 0.00 C ATOM 110 CG LYS A 8 10.106 -2.485 1.974 1.00 0.00 C ATOM 111 CD LYS A 8 10.303 -2.887 3.436 1.00 0.00 C ATOM 112 CE LYS A 8 10.030 -4.385 3.592 1.00 0.00 C ATOM 113 NZ LYS A 8 8.684 -4.703 3.038 1.00 0.00 N1+ ATOM 0 HA LYS A 8 12.544 -2.006 1.781 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.120 -0.379 2.458 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.362 -0.719 0.756 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.051 -2.551 1.707 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.643 -3.173 1.322 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.320 -2.656 3.754 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.631 -2.315 4.076 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.795 -4.961 3.072 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.078 -4.667 4.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.265 -5.490 3.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.071 -3.867 3.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.775 -4.975 2.038 1.00 0.00 H new ATOM 127 N ALA A 9 12.774 1.246 1.360 1.00 0.00 N ATOM 128 CA ALA A 9 13.371 2.268 0.453 1.00 0.00 C ATOM 129 C ALA A 9 14.895 2.243 0.593 1.00 0.00 C ATOM 130 O ALA A 9 15.618 2.526 -0.343 1.00 0.00 O ATOM 131 CB ALA A 9 12.844 3.654 0.829 1.00 0.00 C ATOM 0 H ALA A 9 12.409 1.607 2.242 1.00 0.00 H new ATOM 0 HA ALA A 9 13.097 2.045 -0.578 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.280 4.401 0.166 1.00 0.00 H new ATOM 0 HB2 ALA A 9 11.759 3.670 0.729 1.00 0.00 H new ATOM 0 HB3 ALA A 9 13.117 3.880 1.860 1.00 0.00 H new ATOM 137 N ALA A 10 15.390 1.905 1.752 1.00 0.00 N ATOM 138 CA ALA A 10 16.867 1.863 1.945 1.00 0.00 C ATOM 139 C ALA A 10 17.457 0.730 1.102 1.00 0.00 C ATOM 140 O ALA A 10 18.589 0.793 0.658 1.00 0.00 O ATOM 141 CB ALA A 10 17.184 1.616 3.422 1.00 0.00 C ATOM 0 H ALA A 10 14.837 1.657 2.572 1.00 0.00 H new ATOM 0 HA ALA A 10 17.301 2.814 1.635 1.00 0.00 H new ATOM 0 HB1 ALA A 10 18.265 1.585 3.562 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.763 2.421 4.024 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.751 0.665 3.733 1.00 0.00 H new ATOM 164 N PHE A 12 16.009 -0.587 -1.892 1.00 0.00 N ATOM 165 CA PHE A 12 15.919 -0.175 -3.329 1.00 0.00 C ATOM 166 C PHE A 12 17.155 0.668 -3.643 1.00 0.00 C ATOM 167 O PHE A 12 17.635 0.695 -4.759 1.00 0.00 O ATOM 168 CB PHE A 12 14.639 0.649 -3.580 1.00 0.00 C ATOM 169 CG PHE A 12 13.447 -0.030 -2.904 1.00 0.00 C ATOM 170 CD1 PHE A 12 12.276 0.701 -2.643 1.00 0.00 C ATOM 171 CD2 PHE A 12 13.505 -1.391 -2.539 1.00 0.00 C ATOM 172 CE1 PHE A 12 11.180 0.084 -2.030 1.00 0.00 C ATOM 173 CE2 PHE A 12 12.403 -2.001 -1.924 1.00 0.00 C ATOM 174 CZ PHE A 12 11.244 -1.265 -1.671 1.00 0.00 C ATOM 0 HA PHE A 12 15.877 -1.055 -3.971 1.00 0.00 H new ATOM 0 HB2 PHE A 12 14.763 1.659 -3.190 1.00 0.00 H new ATOM 0 HB3 PHE A 12 14.458 0.741 -4.651 1.00 0.00 H new ATOM 0 HD1 PHE A 12 12.222 1.744 -2.917 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.400 -1.964 -2.734 1.00 0.00 H new ATOM 0 HE1 PHE A 12 10.282 0.652 -1.834 1.00 0.00 H new ATOM 0 HE2 PHE A 12 12.451 -3.043 -1.645 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.397 -1.738 -1.198 1.00 0.00 H new ATOM 184 N ALA A 13 17.688 1.341 -2.655 1.00 0.00 N ATOM 185 CA ALA A 13 18.916 2.164 -2.900 1.00 0.00 C ATOM 186 C ALA A 13 20.093 1.226 -3.206 1.00 0.00 C ATOM 187 O ALA A 13 20.719 1.325 -4.242 1.00 0.00 O ATOM 188 CB ALA A 13 19.251 3.015 -1.666 1.00 0.00 C ATOM 0 H ALA A 13 17.333 1.358 -1.699 1.00 0.00 H new ATOM 0 HA ALA A 13 18.735 2.830 -3.744 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.146 3.606 -1.863 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.417 3.682 -1.447 1.00 0.00 H new ATOM 0 HB3 ALA A 13 19.428 2.362 -0.811 1.00 0.00 H new ATOM 194 N ARG A 14 20.401 0.314 -2.315 1.00 0.00 N ATOM 195 CA ARG A 14 21.537 -0.624 -2.567 1.00 0.00 C ATOM 196 C ARG A 14 21.457 -1.185 -3.995 1.00 0.00 C ATOM 197 O ARG A 14 22.466 -1.469 -4.609 1.00 0.00 O ATOM 198 CB ARG A 14 21.474 -1.789 -1.572 1.00 0.00 C ATOM 199 CG ARG A 14 22.140 -1.376 -0.258 1.00 0.00 C ATOM 200 CD ARG A 14 21.320 -0.272 0.410 1.00 0.00 C ATOM 201 NE ARG A 14 21.896 0.033 1.750 1.00 0.00 N ATOM 202 CZ ARG A 14 23.144 0.400 1.857 1.00 0.00 C ATOM 203 NH1 ARG A 14 23.808 0.778 0.799 1.00 0.00 N1+ ATOM 204 NH2 ARG A 14 23.729 0.388 3.024 1.00 0.00 N ATOM 0 H ARG A 14 19.916 0.180 -1.428 1.00 0.00 H new ATOM 0 HA ARG A 14 22.473 -0.079 -2.444 1.00 0.00 H new ATOM 0 HB2 ARG A 14 20.437 -2.072 -1.393 1.00 0.00 H new ATOM 0 HB3 ARG A 14 21.976 -2.663 -1.987 1.00 0.00 H new ATOM 0 HG2 ARG A 14 22.220 -2.236 0.407 1.00 0.00 H new ATOM 0 HG3 ARG A 14 23.154 -1.025 -0.448 1.00 0.00 H new ATOM 0 HD2 ARG A 14 21.322 0.624 -0.211 1.00 0.00 H new ATOM 0 HD3 ARG A 14 20.281 -0.587 0.512 1.00 0.00 H new ATOM 0 HE ARG A 14 21.315 -0.045 2.584 1.00 0.00 H new ATOM 0 HH11 ARG A 14 23.352 0.787 -0.113 1.00 0.00 H new ATOM 0 HH12 ARG A 14 24.783 1.065 0.884 1.00 0.00 H new ATOM 0 HH21 ARG A 14 23.211 0.092 3.851 1.00 0.00 H new ATOM 0 HH22 ARG A 14 24.704 0.675 3.109 1.00 0.00 H new ATOM 235 N LEU A 16 19.779 0.412 -6.568 1.00 0.00 N ATOM 236 CA LEU A 16 19.835 1.565 -7.512 1.00 0.00 C ATOM 237 C LEU A 16 21.297 1.883 -7.840 1.00 0.00 C ATOM 238 O LEU A 16 21.681 1.966 -8.988 1.00 0.00 O ATOM 239 CB LEU A 16 19.179 2.788 -6.866 1.00 0.00 C ATOM 240 CG LEU A 16 18.967 3.874 -7.923 1.00 0.00 C ATOM 241 CD1 LEU A 16 18.123 5.004 -7.331 1.00 0.00 C ATOM 242 CD2 LEU A 16 20.322 4.431 -8.364 1.00 0.00 C ATOM 0 HA LEU A 16 19.303 1.311 -8.429 1.00 0.00 H new ATOM 0 HB2 LEU A 16 18.224 2.509 -6.420 1.00 0.00 H new ATOM 0 HB3 LEU A 16 19.808 3.168 -6.061 1.00 0.00 H new ATOM 0 HG LEU A 16 18.452 3.446 -8.783 1.00 0.00 H new ATOM 0 HD11 LEU A 16 17.972 5.778 -8.084 1.00 0.00 H new ATOM 0 HD12 LEU A 16 17.157 4.610 -7.016 1.00 0.00 H new ATOM 0 HD13 LEU A 16 18.638 5.431 -6.470 1.00 0.00 H new ATOM 0 HD21 LEU A 16 20.170 5.204 -9.117 1.00 0.00 H new ATOM 0 HD22 LEU A 16 20.837 4.858 -7.504 1.00 0.00 H new ATOM 0 HD23 LEU A 16 20.926 3.628 -8.786 1.00 0.00 H new ATOM 254 N ALA A 17 22.114 2.061 -6.840 1.00 0.00 N ATOM 255 CA ALA A 17 23.549 2.373 -7.096 1.00 0.00 C ATOM 256 C ALA A 17 24.156 1.298 -8.000 1.00 0.00 C ATOM 257 O ALA A 17 25.114 1.539 -8.708 1.00 0.00 O ATOM 258 CB ALA A 17 24.304 2.400 -5.767 1.00 0.00 C ATOM 0 H ALA A 17 21.851 2.004 -5.856 1.00 0.00 H new ATOM 0 HA ALA A 17 23.627 3.344 -7.585 1.00 0.00 H new ATOM 0 HB1 ALA A 17 25.354 2.628 -5.950 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.874 3.164 -5.120 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.223 1.427 -5.283 1.00 0.00 H new ATOM 264 N ASN A 18 23.615 0.113 -7.974 1.00 0.00 N ATOM 265 CA ASN A 18 24.174 -0.979 -8.827 1.00 0.00 C ATOM 266 C ASN A 18 23.527 -0.942 -10.215 1.00 0.00 C ATOM 267 O ASN A 18 23.736 -1.820 -11.028 1.00 0.00 O ATOM 268 CB ASN A 18 23.903 -2.343 -8.181 1.00 0.00 C ATOM 269 CG ASN A 18 23.828 -2.190 -6.658 1.00 0.00 C ATOM 270 OD1 ASN A 18 23.374 -3.083 -5.971 1.00 0.00 O ATOM 271 ND2 ASN A 18 24.264 -1.095 -6.098 1.00 0.00 N ATOM 0 H ASN A 18 22.812 -0.149 -7.402 1.00 0.00 H new ATOM 0 HA ASN A 18 25.250 -0.830 -8.922 1.00 0.00 H new ATOM 0 HB2 ASN A 18 22.969 -2.756 -8.561 1.00 0.00 H new ATOM 0 HB3 ASN A 18 24.693 -3.045 -8.447 1.00 0.00 H new ATOM 0 HD21 ASN A 18 24.223 -0.990 -5.084 1.00 0.00 H new ATOM 0 HD22 ASN A 18 24.645 -0.345 -6.674 1.00 0.00 H new ATOM 278 N TYR A 19 22.745 0.065 -10.498 1.00 0.00 N ATOM 279 CA TYR A 19 22.096 0.147 -11.833 1.00 0.00 C ATOM 280 C TYR A 19 23.047 0.831 -12.818 1.00 0.00 C ATOM 281 O TYR A 19 22.932 0.662 -14.016 1.00 0.00 O ATOM 282 CB TYR A 19 20.807 0.959 -11.718 1.00 0.00 C ATOM 283 CG TYR A 19 20.424 1.481 -13.077 1.00 0.00 C ATOM 284 CD1 TYR A 19 20.174 0.587 -14.123 1.00 0.00 C ATOM 285 CD2 TYR A 19 20.318 2.860 -13.289 1.00 0.00 C ATOM 286 CE1 TYR A 19 19.818 1.072 -15.386 1.00 0.00 C ATOM 287 CE2 TYR A 19 19.962 3.347 -14.552 1.00 0.00 C ATOM 288 CZ TYR A 19 19.712 2.452 -15.601 1.00 0.00 C ATOM 289 OH TYR A 19 19.361 2.931 -16.846 1.00 0.00 O ATOM 0 H TYR A 19 22.529 0.832 -9.862 1.00 0.00 H new ATOM 0 HA TYR A 19 21.863 -0.856 -12.191 1.00 0.00 H new ATOM 0 HB2 TYR A 19 20.007 0.337 -11.316 1.00 0.00 H new ATOM 0 HB3 TYR A 19 20.946 1.788 -11.024 1.00 0.00 H new ATOM 0 HD1 TYR A 19 20.256 -0.477 -13.956 1.00 0.00 H new ATOM 0 HD2 TYR A 19 20.511 3.548 -12.479 1.00 0.00 H new ATOM 0 HE1 TYR A 19 19.625 0.383 -16.195 1.00 0.00 H new ATOM 0 HE2 TYR A 19 19.880 4.411 -14.718 1.00 0.00 H new ATOM 0 HH TYR A 19 19.332 3.910 -16.823 1.00 0.00 H new