USER MOD reduce.3.24.130724 H: found=0, std=0, add=85, rem=0, adj=4 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 Set 1.1: A 3 ASN : amide:sc= 0.626 K(o=1.2,f=0.64) USER MOD Set 1.2: A 6 THR OG1 : rot -177:sc= 0.617 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 CYS SG : rot 54:sc= 0.209 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 47.029 25.559 26.799 1.00 0.00 N ATOM 23 CA ASN A 3 47.529 24.186 26.577 1.00 0.00 C ATOM 24 C ASN A 3 46.676 23.510 25.482 1.00 0.00 C ATOM 25 O ASN A 3 45.608 22.958 25.771 1.00 0.00 O ATOM 26 CB ASN A 3 47.552 23.404 27.893 1.00 0.00 C ATOM 27 CG ASN A 3 48.349 22.115 27.705 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.419 22.118 27.115 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.844 20.975 28.121 1.00 0.00 N ATOM 0 HA ASN A 3 48.560 24.209 26.223 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.000 24.010 28.681 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.535 23.172 28.209 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.345 20.103 27.950 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.951 20.962 28.614 1.00 0.00 H new ATOM 36 N LEU A 4 47.166 23.513 24.225 1.00 0.00 N ATOM 37 CA LEU A 4 46.538 22.948 23.029 1.00 0.00 C ATOM 38 C LEU A 4 45.849 21.591 23.180 1.00 0.00 C ATOM 39 O LEU A 4 44.687 21.458 22.796 1.00 0.00 O ATOM 40 CB LEU A 4 47.501 23.024 21.833 1.00 0.00 C ATOM 41 CG LEU A 4 46.849 22.793 20.462 1.00 0.00 C ATOM 42 CD1 LEU A 4 45.713 23.775 20.149 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.912 22.955 19.370 1.00 0.00 C ATOM 0 H LEU A 4 48.068 23.939 24.013 1.00 0.00 H new ATOM 0 HA LEU A 4 45.679 23.590 22.834 1.00 0.00 H new ATOM 0 HB2 LEU A 4 47.979 24.004 21.831 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.290 22.285 21.973 1.00 0.00 H new ATOM 0 HG LEU A 4 46.426 21.789 20.489 1.00 0.00 H new ATOM 0 HD11 LEU A 4 45.300 23.552 19.165 1.00 0.00 H new ATOM 0 HD12 LEU A 4 44.931 23.678 20.902 1.00 0.00 H new ATOM 0 HD13 LEU A 4 46.100 24.794 20.157 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.457 22.793 18.393 1.00 0.00 H new ATOM 0 HD22 LEU A 4 48.328 23.961 19.414 1.00 0.00 H new ATOM 0 HD23 LEU A 4 48.708 22.226 19.526 1.00 0.00 H new ATOM 55 N SER A 5 46.519 20.589 23.776 1.00 0.00 N ATOM 56 CA SER A 5 45.944 19.247 24.007 1.00 0.00 C ATOM 57 C SER A 5 44.673 19.351 24.860 1.00 0.00 C ATOM 58 O SER A 5 43.613 18.847 24.474 1.00 0.00 O ATOM 59 CB SER A 5 46.957 18.272 24.622 1.00 0.00 C ATOM 60 OG SER A 5 47.565 18.850 25.767 1.00 0.00 O ATOM 0 H SER A 5 47.477 20.685 24.113 1.00 0.00 H new ATOM 0 HA SER A 5 45.676 18.834 23.035 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.457 17.343 24.897 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.720 18.018 23.886 1.00 0.00 H new ATOM 0 HG SER A 5 48.208 18.217 26.151 1.00 0.00 H new ATOM 66 N THR A 6 44.730 20.104 25.975 1.00 0.00 N ATOM 67 CA THR A 6 43.586 20.335 26.865 1.00 0.00 C ATOM 68 C THR A 6 42.487 21.115 26.130 1.00 0.00 C ATOM 69 O THR A 6 41.315 20.827 26.354 1.00 0.00 O ATOM 70 CB THR A 6 44.010 21.103 28.133 1.00 0.00 C ATOM 71 OG1 THR A 6 45.083 20.450 28.783 1.00 0.00 O ATOM 72 CG2 THR A 6 42.893 21.215 29.174 1.00 0.00 C ATOM 0 H THR A 6 45.582 20.572 26.283 1.00 0.00 H new ATOM 0 HA THR A 6 43.198 19.362 27.166 1.00 0.00 H new ATOM 0 HB THR A 6 44.285 22.096 27.778 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.305 20.929 29.609 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.257 21.766 30.041 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.043 21.741 28.740 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.582 20.217 29.483 1.00 0.00 H new ATOM 80 N CYS A 7 42.823 22.063 25.240 1.00 0.00 N ATOM 81 CA CYS A 7 41.843 22.817 24.456 1.00 0.00 C ATOM 82 C CYS A 7 41.069 21.891 23.502 1.00 0.00 C ATOM 83 O CYS A 7 39.839 21.947 23.454 1.00 0.00 O ATOM 84 CB CYS A 7 42.523 23.949 23.663 1.00 0.00 C ATOM 85 SG CYS A 7 43.421 25.194 24.628 1.00 0.00 S ATOM 0 H CYS A 7 43.789 22.326 25.046 1.00 0.00 H new ATOM 0 HA CYS A 7 41.135 23.262 25.155 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.220 23.498 22.957 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.759 24.459 23.076 1.00 0.00 H new ATOM 0 HG CYS A 7 44.288 24.605 25.397 1.00 0.00 H new ATOM 90 N VAL A 8 41.774 21.030 22.747 1.00 0.00 N ATOM 91 CA VAL A 8 41.160 20.051 21.831 1.00 0.00 C ATOM 92 C VAL A 8 40.309 19.049 22.615 1.00 0.00 C ATOM 93 O VAL A 8 39.160 18.823 22.243 1.00 0.00 O ATOM 94 CB VAL A 8 42.218 19.367 20.942 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.615 18.267 20.059 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.866 20.393 20.002 1.00 0.00 C ATOM 0 H VAL A 8 42.793 20.993 22.755 1.00 0.00 H new ATOM 0 HA VAL A 8 40.493 20.581 21.151 1.00 0.00 H new ATOM 0 HB VAL A 8 42.948 18.928 21.622 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.400 17.816 19.452 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.160 17.503 20.689 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.856 18.699 19.407 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.611 19.897 19.380 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.101 20.838 19.366 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.347 21.174 20.591 1.00 0.00 H new ATOM 106 N LEU A 9 40.830 18.480 23.712 1.00 0.00 N ATOM 107 CA LEU A 9 40.076 17.550 24.569 1.00 0.00 C ATOM 108 C LEU A 9 38.830 18.246 25.134 1.00 0.00 C ATOM 109 O LEU A 9 37.739 17.690 25.045 1.00 0.00 O ATOM 110 CB LEU A 9 40.976 17.033 25.712 1.00 0.00 C ATOM 111 CG LEU A 9 41.802 15.799 25.330 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.932 15.591 26.339 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.936 14.538 25.330 1.00 0.00 C ATOM 0 H LEU A 9 41.784 18.650 24.031 1.00 0.00 H new ATOM 0 HA LEU A 9 39.754 16.698 23.971 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.651 17.831 26.021 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.353 16.791 26.573 1.00 0.00 H new ATOM 0 HG LEU A 9 42.204 15.970 24.331 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.513 14.712 26.059 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.580 16.467 26.345 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.510 15.445 27.333 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.546 13.678 25.056 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.518 14.384 26.325 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.126 14.653 24.610 1.00 0.00 H new ATOM 125 N GLY A 10 38.977 19.474 25.652 1.00 0.00 N ATOM 126 CA GLY A 10 37.882 20.290 26.174 1.00 0.00 C ATOM 127 C GLY A 10 36.791 20.496 25.124 1.00 0.00 C ATOM 128 O GLY A 10 35.612 20.329 25.443 1.00 0.00 O ATOM 0 H GLY A 10 39.885 19.934 25.719 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.456 19.809 27.054 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.268 21.258 26.495 1.00 0.00 H new ATOM 132 N LYS A 11 37.172 20.769 23.858 1.00 0.00 N ATOM 133 CA LYS A 11 36.230 20.923 22.738 1.00 0.00 C ATOM 134 C LYS A 11 35.550 19.601 22.425 1.00 0.00 C ATOM 135 O LYS A 11 34.340 19.608 22.291 1.00 0.00 O ATOM 136 CB LYS A 11 36.924 21.513 21.492 1.00 0.00 C ATOM 137 CG LYS A 11 36.785 23.039 21.419 1.00 0.00 C ATOM 138 CD LYS A 11 35.357 23.482 21.041 1.00 0.00 C ATOM 139 CE LYS A 11 35.252 25.012 21.020 1.00 0.00 C ATOM 140 NZ LYS A 11 33.856 25.444 20.803 1.00 0.00 N ATOM 0 H LYS A 11 38.148 20.889 23.587 1.00 0.00 H new ATOM 0 HA LYS A 11 35.460 21.633 23.040 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.981 21.246 21.507 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.495 21.068 20.594 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.054 23.472 22.383 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.490 23.431 20.686 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.094 23.081 20.062 1.00 0.00 H new ATOM 0 HD3 LYS A 11 34.643 23.073 21.756 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.620 25.418 21.962 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.887 25.413 20.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 33.812 26.483 20.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 33.516 25.074 19.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 33.256 25.079 21.571 1.00 0.00 H new ATOM 154 N LEU A 12 36.277 18.471 22.361 1.00 0.00 N ATOM 155 CA LEU A 12 35.681 17.150 22.120 1.00 0.00 C ATOM 156 C LEU A 12 34.644 16.858 23.207 1.00 0.00 C ATOM 157 O LEU A 12 33.508 16.489 22.898 1.00 0.00 O ATOM 158 CB LEU A 12 36.787 16.076 22.021 1.00 0.00 C ATOM 159 CG LEU A 12 37.602 16.173 20.725 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.912 15.401 20.864 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.840 15.607 19.527 1.00 0.00 C ATOM 0 H LEU A 12 37.290 18.450 22.475 1.00 0.00 H new ATOM 0 HA LEU A 12 35.157 17.134 21.164 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.458 16.174 22.874 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.333 15.087 22.085 1.00 0.00 H new ATOM 0 HG LEU A 12 37.796 17.232 20.554 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.480 15.478 19.937 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.496 15.820 21.684 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.696 14.353 21.071 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.454 15.696 18.631 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.609 14.557 19.706 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.913 16.164 19.389 1.00 0.00 H new ATOM 173 N SER A 13 34.970 17.080 24.497 1.00 0.00 N ATOM 174 CA SER A 13 34.034 16.889 25.616 1.00 0.00 C ATOM 175 C SER A 13 32.852 17.848 25.512 1.00 0.00 C ATOM 176 O SER A 13 31.727 17.463 25.801 1.00 0.00 O ATOM 177 CB SER A 13 34.734 17.087 26.960 1.00 0.00 C ATOM 178 OG SER A 13 35.576 15.997 27.272 1.00 0.00 O ATOM 0 H SER A 13 35.894 17.398 24.789 1.00 0.00 H new ATOM 0 HA SER A 13 33.666 15.865 25.557 1.00 0.00 H new ATOM 0 HB2 SER A 13 35.321 18.005 26.934 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.988 17.208 27.745 1.00 0.00 H new ATOM 0 HG SER A 13 36.010 16.156 28.136 1.00 0.00 H new