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= -0.332 K(o=-0.33,f=-3.4!) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.00266 USER MOD Single : A 7 CYS SG : rot 61:sc= 0.385 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 66:sc= 1.33 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 47.082 25.373 25.388 1.00 0.00 N ATOM 23 CA ASN A 3 47.580 23.994 25.280 1.00 0.00 C ATOM 24 C ASN A 3 46.682 23.190 24.327 1.00 0.00 C ATOM 25 O ASN A 3 45.521 22.947 24.647 1.00 0.00 O ATOM 26 CB ASN A 3 47.656 23.376 26.689 1.00 0.00 C ATOM 27 CG ASN A 3 48.238 21.966 26.716 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.364 21.279 25.714 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.641 21.498 27.875 1.00 0.00 N ATOM 0 HA ASN A 3 48.584 23.978 24.857 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.262 24.021 27.325 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.655 23.353 27.119 1.00 0.00 H new ATOM 0 HD21 ASN A 3 49.055 20.568 27.933 1.00 0.00 H new ATOM 0 HD22 ASN A 3 48.540 22.065 28.717 1.00 0.00 H new ATOM 36 N LEU A 4 47.208 22.795 23.162 1.00 0.00 N ATOM 37 CA LEU A 4 46.511 22.066 22.093 1.00 0.00 C ATOM 38 C LEU A 4 45.570 20.955 22.582 1.00 0.00 C ATOM 39 O LEU A 4 44.378 21.008 22.277 1.00 0.00 O ATOM 40 CB LEU A 4 47.524 21.509 21.070 1.00 0.00 C ATOM 41 CG LEU A 4 48.320 22.572 20.291 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.367 21.879 19.419 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.429 23.419 19.380 1.00 0.00 C ATOM 0 H LEU A 4 48.182 22.984 22.926 1.00 0.00 H new ATOM 0 HA LEU A 4 45.864 22.801 21.614 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.228 20.863 21.595 1.00 0.00 H new ATOM 0 HB3 LEU A 4 46.988 20.883 20.356 1.00 0.00 H new ATOM 0 HG LEU A 4 48.782 23.230 21.027 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.933 22.628 18.865 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.045 21.306 20.051 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.870 21.208 18.718 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.040 24.153 18.854 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.932 22.774 18.655 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.680 23.934 19.981 1.00 0.00 H new ATOM 55 N SER A 5 46.069 19.972 23.341 1.00 0.00 N ATOM 56 CA SER A 5 45.245 18.879 23.900 1.00 0.00 C ATOM 57 C SER A 5 44.055 19.416 24.712 1.00 0.00 C ATOM 58 O SER A 5 42.913 19.016 24.474 1.00 0.00 O ATOM 59 CB SER A 5 46.089 17.875 24.698 1.00 0.00 C ATOM 60 OG SER A 5 46.992 18.500 25.596 1.00 0.00 O ATOM 0 H SER A 5 47.056 19.907 23.589 1.00 0.00 H new ATOM 0 HA SER A 5 44.825 18.331 23.056 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.426 17.216 25.258 1.00 0.00 H new ATOM 0 HB3 SER A 5 46.650 17.248 24.005 1.00 0.00 H new ATOM 0 HG SER A 5 47.501 17.815 26.078 1.00 0.00 H new ATOM 66 N THR A 6 44.292 20.353 25.629 1.00 0.00 N ATOM 67 CA THR A 6 43.253 20.995 26.462 1.00 0.00 C ATOM 68 C THR A 6 42.258 21.788 25.593 1.00 0.00 C ATOM 69 O THR A 6 41.057 21.746 25.848 1.00 0.00 O ATOM 70 CB THR A 6 43.883 21.920 27.511 1.00 0.00 C ATOM 71 OG1 THR A 6 45.022 21.325 28.095 1.00 0.00 O ATOM 72 CG2 THR A 6 42.921 22.238 28.652 1.00 0.00 C ATOM 0 H THR A 6 45.231 20.701 25.825 1.00 0.00 H new ATOM 0 HA THR A 6 42.710 20.202 26.977 1.00 0.00 H new ATOM 0 HB THR A 6 44.145 22.833 26.977 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.406 21.935 28.759 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.412 22.896 29.369 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.035 22.732 28.254 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.628 21.313 29.149 1.00 0.00 H new ATOM 80 N CYS A 7 42.727 22.487 24.555 1.00 0.00 N ATOM 81 CA CYS A 7 41.888 23.252 23.620 1.00 0.00 C ATOM 82 C CYS A 7 40.947 22.310 22.840 1.00 0.00 C ATOM 83 O CYS A 7 39.752 22.587 22.765 1.00 0.00 O ATOM 84 CB CYS A 7 42.757 24.051 22.649 1.00 0.00 C ATOM 85 SG CYS A 7 43.812 25.309 23.413 1.00 0.00 S ATOM 0 H CYS A 7 43.721 22.540 24.334 1.00 0.00 H new ATOM 0 HA CYS A 7 41.282 23.949 24.199 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.390 23.356 22.097 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.107 24.538 21.922 1.00 0.00 H new ATOM 0 HG CYS A 7 44.633 24.740 24.245 1.00 0.00 H new ATOM 90 N VAL A 8 41.488 21.225 22.269 1.00 0.00 N ATOM 91 CA VAL A 8 40.701 20.206 21.532 1.00 0.00 C ATOM 92 C VAL A 8 39.648 19.647 22.499 1.00 0.00 C ATOM 93 O VAL A 8 38.481 19.608 22.121 1.00 0.00 O ATOM 94 CB VAL A 8 41.597 19.120 20.923 1.00 0.00 C ATOM 95 CG1 VAL A 8 40.791 17.934 20.371 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.409 19.705 19.759 1.00 0.00 C ATOM 0 H VAL A 8 42.487 21.022 22.301 1.00 0.00 H new ATOM 0 HA VAL A 8 40.199 20.658 20.677 1.00 0.00 H new ATOM 0 HB VAL A 8 42.243 18.766 21.726 1.00 0.00 H new ATOM 0 HG11 VAL A 8 41.473 17.194 19.952 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.214 17.480 21.177 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.114 18.285 19.593 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.043 18.928 19.331 1.00 0.00 H new ATOM 0 HG22 VAL A 8 41.730 20.081 18.994 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.032 20.522 20.124 1.00 0.00 H new ATOM 106 N LEU A 9 40.033 19.276 23.728 1.00 0.00 N ATOM 107 CA LEU A 9 39.114 18.730 24.729 1.00 0.00 C ATOM 108 C LEU A 9 37.991 19.763 25.029 1.00 0.00 C ATOM 109 O LEU A 9 36.840 19.380 25.212 1.00 0.00 O ATOM 110 CB LEU A 9 39.927 18.362 25.987 1.00 0.00 C ATOM 111 CG LEU A 9 39.105 17.773 27.146 1.00 0.00 C ATOM 112 CD1 LEU A 9 38.407 16.467 26.765 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.041 17.492 28.323 1.00 0.00 C ATOM 0 H LEU A 9 40.997 19.348 24.055 1.00 0.00 H new ATOM 0 HA LEU A 9 38.625 17.828 24.362 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.697 17.643 25.706 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.440 19.255 26.343 1.00 0.00 H new ATOM 0 HG LEU A 9 38.337 18.502 27.406 1.00 0.00 H new ATOM 0 HD11 LEU A 9 37.841 16.094 27.619 1.00 0.00 H new ATOM 0 HD12 LEU A 9 37.729 16.647 25.931 1.00 0.00 H new ATOM 0 HD13 LEU A 9 39.153 15.727 26.473 1.00 0.00 H new ATOM 0 HD21 LEU A 9 39.469 17.074 29.151 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.808 16.781 28.016 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.514 18.421 28.641 1.00 0.00 H new ATOM 125 N GLY A 10 38.311 21.066 25.038 1.00 0.00 N ATOM 126 CA GLY A 10 37.348 22.159 25.262 1.00 0.00 C ATOM 127 C GLY A 10 36.341 22.235 24.123 1.00 0.00 C ATOM 128 O GLY A 10 35.138 22.183 24.373 1.00 0.00 O ATOM 0 H GLY A 10 39.264 21.397 24.887 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.825 22.001 26.205 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.880 23.107 25.347 1.00 0.00 H new ATOM 132 N LYS A 11 36.800 22.293 22.867 1.00 0.00 N ATOM 133 CA LYS A 11 35.906 22.317 21.683 1.00 0.00 C ATOM 134 C LYS A 11 35.072 21.022 21.654 1.00 0.00 C ATOM 135 O LYS A 11 33.864 21.097 21.433 1.00 0.00 O ATOM 136 CB LYS A 11 36.666 22.515 20.360 1.00 0.00 C ATOM 137 CG LYS A 11 37.552 23.771 20.244 1.00 0.00 C ATOM 138 CD LYS A 11 36.854 25.137 20.387 1.00 0.00 C ATOM 139 CE LYS A 11 35.942 25.583 19.227 1.00 0.00 C ATOM 140 NZ LYS A 11 36.653 25.809 17.941 1.00 0.00 N ATOM 0 H LYS A 11 37.793 22.325 22.634 1.00 0.00 H new ATOM 0 HA LYS A 11 35.248 23.180 21.779 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.295 21.640 20.196 1.00 0.00 H new ATOM 0 HB3 LYS A 11 35.937 22.539 19.550 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.330 23.707 21.004 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.050 23.745 19.275 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.257 25.118 21.299 1.00 0.00 H new ATOM 0 HD3 LYS A 11 37.623 25.897 20.525 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.172 24.827 19.075 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.433 26.503 19.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 35.971 26.106 17.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 37.370 26.552 18.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 37.117 24.928 17.641 1.00 0.00 H new ATOM 154 N LEU A 12 35.681 19.866 21.942 1.00 0.00 N ATOM 155 CA LEU A 12 35.025 18.551 21.994 1.00 0.00 C ATOM 156 C LEU A 12 33.964 18.521 23.128 1.00 0.00 C ATOM 157 O LEU A 12 32.921 17.907 22.933 1.00 0.00 O ATOM 158 CB LEU A 12 36.083 17.457 22.192 1.00 0.00 C ATOM 159 CG LEU A 12 35.537 16.020 22.173 1.00 0.00 C ATOM 160 CD1 LEU A 12 34.905 15.645 20.830 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.683 15.040 22.447 1.00 0.00 C ATOM 0 H LEU A 12 36.678 19.817 22.153 1.00 0.00 H new ATOM 0 HA LEU A 12 34.508 18.366 21.053 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.837 17.555 21.411 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.587 17.627 23.144 1.00 0.00 H new ATOM 0 HG LEU A 12 34.765 15.964 22.940 1.00 0.00 H new ATOM 0 HD11 LEU A 12 34.537 14.620 20.875 1.00 0.00 H new ATOM 0 HD12 LEU A 12 34.076 16.319 20.617 1.00 0.00 H new ATOM 0 HD13 LEU A 12 35.652 15.728 20.041 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.300 14.020 22.434 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.448 15.150 21.678 1.00 0.00 H new ATOM 0 HD23 LEU A 12 37.118 15.252 23.424 1.00 0.00 H new ATOM 173 N SER A 13 34.170 19.231 24.240 1.00 0.00 N ATOM 174 CA SER A 13 33.189 19.322 25.333 1.00 0.00 C ATOM 175 C SER A 13 31.949 20.051 24.804 1.00 0.00 C ATOM 176 O SER A 13 30.822 19.614 25.049 1.00 0.00 O ATOM 177 CB SER A 13 33.763 20.023 26.561 1.00 0.00 C ATOM 178 OG SER A 13 34.868 19.299 27.068 1.00 0.00 O ATOM 0 H SER A 13 35.024 19.762 24.412 1.00 0.00 H new ATOM 0 HA SER A 13 32.920 18.317 25.659 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.072 21.035 26.299 1.00 0.00 H new ATOM 0 HB3 SER A 13 32.995 20.113 27.329 1.00 0.00 H new ATOM 0 HG SER A 13 35.602 19.326 26.419 1.00 0.00 H new