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= 1.15 X(o=2.3,f=1.9) USER MOD Set 1.2: A 5 SER OG : rot 119:sc= 0.485 USER MOD Set 1.3: A 6 THR OG1 : rot 180:sc= 0.624 USER MOD Single : A 7 CYS SG : rot 71:sc= 0.431 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 72:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 47.128 25.280 26.427 1.00 0.00 N ATOM 23 CA ASN A 3 47.730 24.032 25.950 1.00 0.00 C ATOM 24 C ASN A 3 46.816 23.398 24.887 1.00 0.00 C ATOM 25 O ASN A 3 45.697 22.994 25.206 1.00 0.00 O ATOM 26 CB ASN A 3 47.969 23.047 27.113 1.00 0.00 C ATOM 27 CG ASN A 3 48.444 21.719 26.559 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.226 21.660 25.627 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.935 20.611 27.038 1.00 0.00 N ATOM 0 HA ASN A 3 48.700 24.259 25.507 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.711 23.453 27.801 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.049 22.908 27.681 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.195 19.713 26.631 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.279 20.647 27.818 1.00 0.00 H new ATOM 36 N LEU A 4 47.261 23.334 23.630 1.00 0.00 N ATOM 37 CA LEU A 4 46.475 22.828 22.505 1.00 0.00 C ATOM 38 C LEU A 4 45.786 21.481 22.788 1.00 0.00 C ATOM 39 O LEU A 4 44.580 21.388 22.569 1.00 0.00 O ATOM 40 CB LEU A 4 47.373 22.787 21.248 1.00 0.00 C ATOM 41 CG LEU A 4 46.644 22.355 19.952 1.00 0.00 C ATOM 42 CD1 LEU A 4 45.548 23.342 19.542 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.647 22.254 18.806 1.00 0.00 C ATOM 0 H LEU A 4 48.197 23.639 23.362 1.00 0.00 H new ATOM 0 HA LEU A 4 45.646 23.515 22.333 1.00 0.00 H new ATOM 0 HB2 LEU A 4 47.806 23.775 21.094 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.200 22.101 21.430 1.00 0.00 H new ATOM 0 HG LEU A 4 46.180 21.390 20.156 1.00 0.00 H new ATOM 0 HD11 LEU A 4 45.068 22.993 18.628 1.00 0.00 H new ATOM 0 HD12 LEU A 4 44.806 23.413 20.337 1.00 0.00 H new ATOM 0 HD13 LEU A 4 45.989 24.324 19.368 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.130 21.950 17.896 1.00 0.00 H new ATOM 0 HD22 LEU A 4 48.118 23.224 18.649 1.00 0.00 H new ATOM 0 HD23 LEU A 4 48.410 21.516 19.054 1.00 0.00 H new ATOM 55 N SER A 5 46.520 20.457 23.246 1.00 0.00 N ATOM 56 CA SER A 5 45.945 19.137 23.544 1.00 0.00 C ATOM 57 C SER A 5 44.795 19.239 24.566 1.00 0.00 C ATOM 58 O SER A 5 43.736 18.632 24.370 1.00 0.00 O ATOM 59 CB SER A 5 47.041 18.128 23.941 1.00 0.00 C ATOM 60 OG SER A 5 47.832 18.614 25.007 1.00 0.00 O ATOM 0 H SER A 5 47.523 20.519 23.420 1.00 0.00 H new ATOM 0 HA SER A 5 45.493 18.744 22.633 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.580 17.184 24.230 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.676 17.922 23.080 1.00 0.00 H new ATOM 0 HG SER A 5 47.752 18.011 25.775 1.00 0.00 H new ATOM 66 N THR A 6 44.947 20.043 25.632 1.00 0.00 N ATOM 67 CA THR A 6 43.874 20.257 26.631 1.00 0.00 C ATOM 68 C THR A 6 42.714 21.051 26.027 1.00 0.00 C ATOM 69 O THR A 6 41.560 20.747 26.315 1.00 0.00 O ATOM 70 CB THR A 6 44.376 20.917 27.915 1.00 0.00 C ATOM 71 OG1 THR A 6 45.485 20.204 28.408 1.00 0.00 O ATOM 72 CG2 THR A 6 43.327 20.903 29.026 1.00 0.00 C ATOM 0 H THR A 6 45.804 20.559 25.829 1.00 0.00 H new ATOM 0 HA THR A 6 43.513 19.268 26.912 1.00 0.00 H new ATOM 0 HB THR A 6 44.623 21.947 27.657 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.808 20.629 29.230 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.733 21.383 29.916 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.440 21.443 28.695 1.00 0.00 H new ATOM 0 HG23 THR A 6 43.059 19.873 29.260 1.00 0.00 H new ATOM 80 N CYS A 7 42.988 22.071 25.197 1.00 0.00 N ATOM 81 CA CYS A 7 41.938 22.856 24.534 1.00 0.00 C ATOM 82 C CYS A 7 41.113 21.934 23.609 1.00 0.00 C ATOM 83 O CYS A 7 39.885 22.004 23.613 1.00 0.00 O ATOM 84 CB CYS A 7 42.545 24.044 23.774 1.00 0.00 C ATOM 85 SG CYS A 7 43.428 25.215 24.836 1.00 0.00 S ATOM 0 H CYS A 7 43.936 22.371 24.969 1.00 0.00 H new ATOM 0 HA CYS A 7 41.266 23.273 25.284 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.231 23.666 23.016 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.749 24.572 23.249 1.00 0.00 H new ATOM 0 HG CYS A 7 44.530 24.671 25.260 1.00 0.00 H new ATOM 90 N VAL A 8 41.767 20.981 22.933 1.00 0.00 N ATOM 91 CA VAL A 8 41.116 19.967 22.086 1.00 0.00 C ATOM 92 C VAL A 8 40.260 19.054 22.982 1.00 0.00 C ATOM 93 O VAL A 8 39.097 18.831 22.668 1.00 0.00 O ATOM 94 CB VAL A 8 42.108 19.174 21.223 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.474 17.944 20.553 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.659 20.063 20.111 1.00 0.00 C ATOM 0 H VAL A 8 42.783 20.889 22.958 1.00 0.00 H new ATOM 0 HA VAL A 8 40.474 20.476 21.367 1.00 0.00 H new ATOM 0 HB VAL A 8 42.893 18.838 21.901 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.226 17.426 19.957 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.090 17.270 21.319 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.656 18.263 19.907 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.362 19.493 19.504 1.00 0.00 H new ATOM 0 HG22 VAL A 8 41.838 20.413 19.484 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.171 20.920 20.550 1.00 0.00 H new ATOM 106 N LEU A 9 40.782 18.552 24.117 1.00 0.00 N ATOM 107 CA LEU A 9 40.001 17.718 25.059 1.00 0.00 C ATOM 108 C LEU A 9 38.758 18.479 25.560 1.00 0.00 C ATOM 109 O LEU A 9 37.679 17.888 25.656 1.00 0.00 O ATOM 110 CB LEU A 9 40.866 17.327 26.280 1.00 0.00 C ATOM 111 CG LEU A 9 41.848 16.160 26.021 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.836 16.058 27.177 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.113 14.824 25.910 1.00 0.00 C ATOM 0 H LEU A 9 41.747 18.709 24.408 1.00 0.00 H new ATOM 0 HA LEU A 9 39.688 16.821 24.525 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.435 18.200 26.601 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.207 17.055 27.104 1.00 0.00 H new ATOM 0 HG LEU A 9 42.362 16.365 25.082 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.527 15.235 26.993 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.395 16.990 27.261 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.293 15.876 28.104 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.833 14.026 25.728 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.578 14.625 26.839 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.403 14.867 25.084 1.00 0.00 H new ATOM 125 N GLY A 10 38.887 19.783 25.821 1.00 0.00 N ATOM 126 CA GLY A 10 37.798 20.665 26.246 1.00 0.00 C ATOM 127 C GLY A 10 36.737 20.743 25.152 1.00 0.00 C ATOM 128 O GLY A 10 35.556 20.551 25.397 1.00 0.00 O ATOM 0 H GLY A 10 39.780 20.268 25.740 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.355 20.291 27.169 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.187 21.661 26.460 1.00 0.00 H new ATOM 132 N LYS A 11 37.178 20.976 23.906 1.00 0.00 N ATOM 133 CA LYS A 11 36.296 21.027 22.713 1.00 0.00 C ATOM 134 C LYS A 11 35.605 19.687 22.470 1.00 0.00 C ATOM 135 O LYS A 11 34.394 19.674 22.342 1.00 0.00 O ATOM 136 CB LYS A 11 37.056 21.501 21.461 1.00 0.00 C ATOM 137 CG LYS A 11 36.679 22.935 21.074 1.00 0.00 C ATOM 138 CD LYS A 11 35.214 23.039 20.627 1.00 0.00 C ATOM 139 CE LYS A 11 34.902 24.380 19.968 1.00 0.00 C ATOM 140 NZ LYS A 11 33.475 24.431 19.610 1.00 0.00 N ATOM 0 H LYS A 11 38.162 21.136 23.689 1.00 0.00 H new ATOM 0 HA LYS A 11 35.520 21.764 22.919 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.129 21.444 21.644 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.839 20.831 20.629 1.00 0.00 H new ATOM 0 HG2 LYS A 11 36.848 23.597 21.923 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.330 23.277 20.269 1.00 0.00 H new ATOM 0 HD2 LYS A 11 34.992 22.233 19.928 1.00 0.00 H new ATOM 0 HD3 LYS A 11 34.563 22.901 21.490 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.147 25.197 20.647 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.516 24.511 19.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 33.262 25.345 19.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 33.256 23.660 18.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 32.898 24.324 20.468 1.00 0.00 H new ATOM 154 N LEU A 12 36.338 18.570 22.507 1.00 0.00 N ATOM 155 CA LEU A 12 35.784 17.214 22.374 1.00 0.00 C ATOM 156 C LEU A 12 34.676 17.005 23.419 1.00 0.00 C ATOM 157 O LEU A 12 33.583 16.561 23.079 1.00 0.00 O ATOM 158 CB LEU A 12 36.880 16.149 22.519 1.00 0.00 C ATOM 159 CG LEU A 12 37.889 16.065 21.364 1.00 0.00 C ATOM 160 CD1 LEU A 12 39.016 15.103 21.742 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.262 15.562 20.067 1.00 0.00 C ATOM 0 H LEU A 12 37.350 18.580 22.632 1.00 0.00 H new ATOM 0 HA LEU A 12 35.357 17.108 21.377 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.428 16.342 23.441 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.402 15.176 22.630 1.00 0.00 H new ATOM 0 HG LEU A 12 38.259 17.077 21.197 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.733 15.043 20.923 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.519 15.466 22.638 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.601 14.114 21.934 1.00 0.00 H new ATOM 0 HD21 LEU A 12 38.022 15.523 19.287 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.852 14.564 20.224 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.463 16.239 19.763 1.00 0.00 H new ATOM 173 N SER A 13 34.927 17.389 24.677 1.00 0.00 N ATOM 174 CA SER A 13 33.949 17.301 25.786 1.00 0.00 C ATOM 175 C SER A 13 32.731 18.189 25.489 1.00 0.00 C ATOM 176 O SER A 13 31.602 17.770 25.697 1.00 0.00 O ATOM 177 CB SER A 13 34.584 17.659 27.108 1.00 0.00 C ATOM 178 OG SER A 13 35.742 16.881 27.387 1.00 0.00 O ATOM 0 H SER A 13 35.826 17.776 24.964 1.00 0.00 H new ATOM 0 HA SER A 13 33.609 16.268 25.864 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.853 18.715 27.104 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.856 17.519 27.907 1.00 0.00 H new ATOM 0 HG SER A 13 36.475 17.163 26.801 1.00 0.00 H new