USER MOD reduce.3.24.130724 H: found=0, std=0, add=85, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 85 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 3 ASN : amide:sc=-0.00956 K(o=-0.0096,f=-2.1!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.00893 USER MOD Single : A 7 CYS SG : rot 73:sc= 0.363 USER MOD Single : A 11 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.122) USER MOD Single : A 13 SER OG : rot 69:sc= 0.082 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 46.693 26.101 25.720 1.00 0.00 N ATOM 23 CA ASN A 3 47.361 24.792 25.825 1.00 0.00 C ATOM 24 C ASN A 3 46.579 23.850 24.904 1.00 0.00 C ATOM 25 O ASN A 3 45.388 23.624 25.088 1.00 0.00 O ATOM 26 CB ASN A 3 47.430 24.328 27.308 1.00 0.00 C ATOM 27 CG ASN A 3 48.439 23.214 27.499 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.616 22.358 26.647 1.00 0.00 O ATOM 29 ND2 ASN A 3 49.118 23.211 28.622 1.00 0.00 N ATOM 0 HA ASN A 3 48.403 24.820 25.507 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.697 25.174 27.942 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.446 23.987 27.629 1.00 0.00 H new ATOM 0 HD21 ASN A 3 49.811 22.483 28.797 1.00 0.00 H new ATOM 0 HD22 ASN A 3 48.953 23.937 29.320 1.00 0.00 H new ATOM 36 N LEU A 4 47.244 23.258 23.905 1.00 0.00 N ATOM 37 CA LEU A 4 46.700 22.296 22.923 1.00 0.00 C ATOM 38 C LEU A 4 45.708 21.238 23.446 1.00 0.00 C ATOM 39 O LEU A 4 44.579 21.193 22.953 1.00 0.00 O ATOM 40 CB LEU A 4 47.815 21.678 22.082 1.00 0.00 C ATOM 41 CG LEU A 4 47.325 20.914 20.830 1.00 0.00 C ATOM 42 CD1 LEU A 4 46.603 21.828 19.831 1.00 0.00 C ATOM 43 CD2 LEU A 4 48.520 20.284 20.108 1.00 0.00 C ATOM 0 H LEU A 4 48.234 23.444 23.746 1.00 0.00 H new ATOM 0 HA LEU A 4 46.063 22.913 22.289 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.496 22.469 21.766 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.389 20.994 22.708 1.00 0.00 H new ATOM 0 HG LEU A 4 46.625 20.156 21.180 1.00 0.00 H new ATOM 0 HD11 LEU A 4 46.279 21.243 18.970 1.00 0.00 H new ATOM 0 HD12 LEU A 4 45.734 22.278 20.312 1.00 0.00 H new ATOM 0 HD13 LEU A 4 47.282 22.614 19.500 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.170 19.747 19.226 1.00 0.00 H new ATOM 0 HD22 LEU A 4 49.215 21.067 19.804 1.00 0.00 H new ATOM 0 HD23 LEU A 4 49.026 19.590 20.779 1.00 0.00 H new ATOM 55 N SER A 5 46.101 20.397 24.417 1.00 0.00 N ATOM 56 CA SER A 5 45.199 19.358 24.945 1.00 0.00 C ATOM 57 C SER A 5 43.903 19.959 25.518 1.00 0.00 C ATOM 58 O SER A 5 42.809 19.514 25.169 1.00 0.00 O ATOM 59 CB SER A 5 45.904 18.483 26.000 1.00 0.00 C ATOM 60 OG SER A 5 46.416 19.263 27.066 1.00 0.00 O ATOM 0 H SER A 5 47.025 20.414 24.848 1.00 0.00 H new ATOM 0 HA SER A 5 44.925 18.722 24.103 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.202 17.747 26.391 1.00 0.00 H new ATOM 0 HB3 SER A 5 46.717 17.929 25.530 1.00 0.00 H new ATOM 0 HG SER A 5 46.855 18.678 27.718 1.00 0.00 H new ATOM 66 N THR A 6 44.009 21.022 26.324 1.00 0.00 N ATOM 67 CA THR A 6 42.864 21.734 26.913 1.00 0.00 C ATOM 68 C THR A 6 41.975 22.339 25.809 1.00 0.00 C ATOM 69 O THR A 6 40.754 22.248 25.890 1.00 0.00 O ATOM 70 CB THR A 6 43.331 22.848 27.865 1.00 0.00 C ATOM 71 OG1 THR A 6 44.451 22.456 28.623 1.00 0.00 O ATOM 72 CG2 THR A 6 42.251 23.204 28.878 1.00 0.00 C ATOM 0 H THR A 6 44.909 21.420 26.591 1.00 0.00 H new ATOM 0 HA THR A 6 42.285 21.008 27.484 1.00 0.00 H new ATOM 0 HB THR A 6 43.570 23.695 27.221 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.719 23.190 29.214 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.615 23.994 29.535 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.360 23.549 28.354 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.005 22.324 29.472 1.00 0.00 H new ATOM 80 N CYS A 7 42.566 22.915 24.748 1.00 0.00 N ATOM 81 CA CYS A 7 41.820 23.481 23.614 1.00 0.00 C ATOM 82 C CYS A 7 41.021 22.392 22.879 1.00 0.00 C ATOM 83 O CYS A 7 39.831 22.591 22.612 1.00 0.00 O ATOM 84 CB CYS A 7 42.798 24.198 22.669 1.00 0.00 C ATOM 85 SG CYS A 7 43.592 25.664 23.393 1.00 0.00 S ATOM 0 H CYS A 7 43.578 23.001 24.654 1.00 0.00 H new ATOM 0 HA CYS A 7 41.097 24.207 23.987 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.571 23.494 22.362 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.262 24.496 21.768 1.00 0.00 H new ATOM 0 HG CYS A 7 44.470 25.290 24.276 1.00 0.00 H new ATOM 90 N VAL A 8 41.645 21.248 22.577 1.00 0.00 N ATOM 91 CA VAL A 8 40.986 20.099 21.921 1.00 0.00 C ATOM 92 C VAL A 8 39.882 19.565 22.845 1.00 0.00 C ATOM 93 O VAL A 8 38.766 19.320 22.374 1.00 0.00 O ATOM 94 CB VAL A 8 41.989 19.005 21.514 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.291 17.777 20.920 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.936 19.534 20.431 1.00 0.00 C ATOM 0 H VAL A 8 42.631 21.086 22.781 1.00 0.00 H new ATOM 0 HA VAL A 8 40.534 20.435 20.988 1.00 0.00 H new ATOM 0 HB VAL A 8 42.524 18.727 22.422 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.037 17.031 20.647 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.608 17.355 21.657 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.730 18.071 20.033 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.641 18.752 20.151 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.358 19.832 19.556 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.483 20.395 20.815 1.00 0.00 H new ATOM 106 N LEU A 9 40.127 19.426 24.152 1.00 0.00 N ATOM 107 CA LEU A 9 39.112 18.959 25.115 1.00 0.00 C ATOM 108 C LEU A 9 37.921 19.951 25.133 1.00 0.00 C ATOM 109 O LEU A 9 36.773 19.515 25.097 1.00 0.00 O ATOM 110 CB LEU A 9 39.727 18.794 26.509 1.00 0.00 C ATOM 111 CG LEU A 9 40.539 17.504 26.662 1.00 0.00 C ATOM 112 CD1 LEU A 9 41.348 17.551 27.964 1.00 0.00 C ATOM 113 CD2 LEU A 9 39.645 16.263 26.725 1.00 0.00 C ATOM 0 H LEU A 9 41.031 19.632 24.576 1.00 0.00 H new ATOM 0 HA LEU A 9 38.742 17.981 24.806 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.371 19.648 26.718 1.00 0.00 H new ATOM 0 HB3 LEU A 9 38.931 18.805 27.254 1.00 0.00 H new ATOM 0 HG LEU A 9 41.187 17.435 25.788 1.00 0.00 H new ATOM 0 HD11 LEU A 9 41.924 16.631 28.068 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.027 18.403 27.940 1.00 0.00 H new ATOM 0 HD13 LEU A 9 40.669 17.652 28.811 1.00 0.00 H new ATOM 0 HD21 LEU A 9 40.265 15.373 26.834 1.00 0.00 H new ATOM 0 HD22 LEU A 9 38.972 16.343 27.579 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.061 16.189 25.808 1.00 0.00 H new ATOM 125 N GLY A 10 38.179 21.268 25.028 1.00 0.00 N ATOM 126 CA GLY A 10 37.124 22.281 24.982 1.00 0.00 C ATOM 127 C GLY A 10 36.260 22.081 23.734 1.00 0.00 C ATOM 128 O GLY A 10 35.019 22.182 23.794 1.00 0.00 O ATOM 0 H GLY A 10 39.122 21.652 24.973 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.505 22.215 25.877 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.565 23.278 24.973 1.00 0.00 H new ATOM 132 N LYS A 11 36.888 21.782 22.592 1.00 0.00 N ATOM 133 CA LYS A 11 36.201 21.505 21.317 1.00 0.00 C ATOM 134 C LYS A 11 35.413 20.208 21.442 1.00 0.00 C ATOM 135 O LYS A 11 34.248 20.203 21.038 1.00 0.00 O ATOM 136 CB LYS A 11 37.199 21.475 20.141 1.00 0.00 C ATOM 137 CG LYS A 11 37.726 22.876 19.807 1.00 0.00 C ATOM 138 CD LYS A 11 36.724 23.698 18.981 1.00 0.00 C ATOM 139 CE LYS A 11 37.082 25.190 18.955 1.00 0.00 C ATOM 140 NZ LYS A 11 36.822 25.825 20.265 1.00 0.00 N ATOM 0 H LYS A 11 37.904 21.724 22.522 1.00 0.00 H new ATOM 0 HA LYS A 11 35.499 22.310 21.100 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.035 20.822 20.390 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.713 21.050 19.263 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.951 23.406 20.732 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.661 22.787 19.255 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.696 23.315 17.961 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.724 23.573 19.396 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.133 25.310 18.692 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.501 25.693 18.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.860 26.859 20.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 35.880 25.545 20.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 37.543 25.518 20.949 1.00 0.00 H new ATOM 154 N LEU A 12 35.947 19.168 22.089 1.00 0.00 N ATOM 155 CA LEU A 12 35.262 17.882 22.322 1.00 0.00 C ATOM 156 C LEU A 12 34.013 18.143 23.172 1.00 0.00 C ATOM 157 O LEU A 12 32.939 17.636 22.842 1.00 0.00 O ATOM 158 CB LEU A 12 36.253 16.873 22.935 1.00 0.00 C ATOM 159 CG LEU A 12 35.637 15.502 23.224 1.00 0.00 C ATOM 160 CD1 LEU A 12 35.073 14.809 21.982 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.716 14.592 23.815 1.00 0.00 C ATOM 0 H LEU A 12 36.890 19.192 22.477 1.00 0.00 H new ATOM 0 HA LEU A 12 34.919 17.429 21.392 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.096 16.747 22.255 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.650 17.285 23.862 1.00 0.00 H new ATOM 0 HG LEU A 12 34.809 15.672 23.912 1.00 0.00 H new ATOM 0 HD11 LEU A 12 34.653 13.843 22.263 1.00 0.00 H new ATOM 0 HD12 LEU A 12 34.292 15.430 21.542 1.00 0.00 H new ATOM 0 HD13 LEU A 12 35.871 14.660 21.255 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.290 13.611 24.026 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.534 14.487 23.102 1.00 0.00 H new ATOM 0 HD23 LEU A 12 37.094 15.029 24.739 1.00 0.00 H new ATOM 173 N SER A 13 34.105 19.013 24.194 1.00 0.00 N ATOM 174 CA SER A 13 32.965 19.375 25.058 1.00 0.00 C ATOM 175 C SER A 13 31.909 20.064 24.186 1.00 0.00 C ATOM 176 O SER A 13 30.725 19.753 24.306 1.00 0.00 O ATOM 177 CB SER A 13 33.378 20.307 26.194 1.00 0.00 C ATOM 178 OG SER A 13 34.275 19.670 27.081 1.00 0.00 O ATOM 0 H SER A 13 34.973 19.486 24.445 1.00 0.00 H new ATOM 0 HA SER A 13 32.570 18.467 25.515 1.00 0.00 H new ATOM 0 HB2 SER A 13 33.845 21.202 25.782 1.00 0.00 H new ATOM 0 HB3 SER A 13 32.493 20.632 26.740 1.00 0.00 H new ATOM 0 HG SER A 13 35.135 19.530 26.632 1.00 0.00 H new