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= 0.849 X(o=1.6,f=1.2) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0 USER MOD Set 1.3: A 6 THR OG1 : rot 180:sc= 0.75 USER MOD Single : A 7 CYS SG : rot 65:sc= 0.393 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 72:sc= 0.00353 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 48.386 23.956 26.974 1.00 0.00 N ATOM 23 CA ASN A 3 48.754 22.615 26.504 1.00 0.00 C ATOM 24 C ASN A 3 47.787 22.158 25.393 1.00 0.00 C ATOM 25 O ASN A 3 46.653 21.768 25.678 1.00 0.00 O ATOM 26 CB ASN A 3 48.797 21.622 27.676 1.00 0.00 C ATOM 27 CG ASN A 3 49.350 20.284 27.194 1.00 0.00 C ATOM 28 OD1 ASN A 3 50.351 20.228 26.495 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.705 19.185 27.496 1.00 0.00 N ATOM 0 HA ASN A 3 49.756 22.649 26.077 1.00 0.00 H new ATOM 0 HB2 ASN A 3 49.421 22.017 28.478 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.797 21.486 28.088 1.00 0.00 H new ATOM 0 HD21 ASN A 3 49.038 18.286 27.148 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.869 19.228 28.079 1.00 0.00 H new ATOM 36 N LEU A 4 48.228 22.225 24.131 1.00 0.00 N ATOM 37 CA LEU A 4 47.456 21.892 22.918 1.00 0.00 C ATOM 38 C LEU A 4 46.605 20.613 23.013 1.00 0.00 C ATOM 39 O LEU A 4 45.398 20.693 22.801 1.00 0.00 O ATOM 40 CB LEU A 4 48.384 21.820 21.698 1.00 0.00 C ATOM 41 CG LEU A 4 48.999 23.160 21.259 1.00 0.00 C ATOM 42 CD1 LEU A 4 50.007 22.915 20.132 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.948 24.144 20.743 1.00 0.00 C ATOM 0 H LEU A 4 49.178 22.527 23.913 1.00 0.00 H new ATOM 0 HA LEU A 4 46.739 22.705 22.808 1.00 0.00 H new ATOM 0 HB2 LEU A 4 49.193 21.123 21.918 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.824 21.404 20.860 1.00 0.00 H new ATOM 0 HG LEU A 4 49.477 23.592 22.138 1.00 0.00 H new ATOM 0 HD11 LEU A 4 50.443 23.864 19.821 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.796 22.253 20.487 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.500 22.453 19.285 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.434 25.073 20.446 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.436 23.712 19.883 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.224 24.349 21.531 1.00 0.00 H new ATOM 55 N SER A 5 47.184 19.456 23.358 1.00 0.00 N ATOM 56 CA SER A 5 46.432 18.194 23.517 1.00 0.00 C ATOM 57 C SER A 5 45.262 18.307 24.510 1.00 0.00 C ATOM 58 O SER A 5 44.135 17.926 24.182 1.00 0.00 O ATOM 59 CB SER A 5 47.378 17.034 23.859 1.00 0.00 C ATOM 60 OG SER A 5 48.256 17.374 24.920 1.00 0.00 O ATOM 0 H SER A 5 48.184 19.363 23.536 1.00 0.00 H new ATOM 0 HA SER A 5 45.970 17.976 22.554 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.794 16.156 24.136 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.959 16.765 22.977 1.00 0.00 H new ATOM 0 HG SER A 5 48.844 16.614 25.115 1.00 0.00 H new ATOM 66 N THR A 6 45.495 18.891 25.691 1.00 0.00 N ATOM 67 CA THR A 6 44.441 19.111 26.696 1.00 0.00 C ATOM 68 C THR A 6 43.376 20.079 26.153 1.00 0.00 C ATOM 69 O THR A 6 42.186 19.852 26.351 1.00 0.00 O ATOM 70 CB THR A 6 45.021 19.647 28.013 1.00 0.00 C ATOM 71 OG1 THR A 6 46.066 18.825 28.479 1.00 0.00 O ATOM 72 CG2 THR A 6 43.997 19.715 29.141 1.00 0.00 C ATOM 0 H THR A 6 46.415 19.224 25.979 1.00 0.00 H new ATOM 0 HA THR A 6 43.975 18.148 26.903 1.00 0.00 H new ATOM 0 HB THR A 6 45.369 20.652 27.772 1.00 0.00 H new ATOM 0 HG1 THR A 6 46.419 19.189 29.318 1.00 0.00 H new ATOM 0 HG21 THR A 6 44.473 20.102 30.042 1.00 0.00 H new ATOM 0 HG22 THR A 6 43.179 20.375 28.851 1.00 0.00 H new ATOM 0 HG23 THR A 6 43.606 18.717 29.338 1.00 0.00 H new ATOM 80 N CYS A 7 43.769 21.127 25.414 1.00 0.00 N ATOM 81 CA CYS A 7 42.823 22.074 24.803 1.00 0.00 C ATOM 82 C CYS A 7 41.926 21.364 23.768 1.00 0.00 C ATOM 83 O CYS A 7 40.716 21.592 23.756 1.00 0.00 O ATOM 84 CB CYS A 7 43.571 23.245 24.155 1.00 0.00 C ATOM 85 SG CYS A 7 44.602 24.250 25.265 1.00 0.00 S ATOM 0 H CYS A 7 44.748 21.342 25.223 1.00 0.00 H new ATOM 0 HA CYS A 7 42.184 22.470 25.592 1.00 0.00 H new ATOM 0 HB2 CYS A 7 44.206 22.850 23.362 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.839 23.899 23.681 1.00 0.00 H new ATOM 0 HG CYS A 7 45.576 23.524 25.728 1.00 0.00 H new ATOM 90 N VAL A 8 42.510 20.509 22.915 1.00 0.00 N ATOM 91 CA VAL A 8 41.773 19.715 21.911 1.00 0.00 C ATOM 92 C VAL A 8 40.771 18.804 22.617 1.00 0.00 C ATOM 93 O VAL A 8 39.609 18.772 22.234 1.00 0.00 O ATOM 94 CB VAL A 8 42.724 18.923 20.991 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.977 17.945 20.072 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.509 19.874 20.079 1.00 0.00 C ATOM 0 H VAL A 8 43.517 20.345 22.900 1.00 0.00 H new ATOM 0 HA VAL A 8 41.225 20.397 21.261 1.00 0.00 H new ATOM 0 HB VAL A 8 43.384 18.368 21.657 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.694 17.414 19.446 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.423 17.228 20.678 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.283 18.498 19.439 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.174 19.296 19.438 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.814 20.443 19.462 1.00 0.00 H new ATOM 0 HG23 VAL A 8 44.098 20.560 20.689 1.00 0.00 H new ATOM 106 N LEU A 9 41.200 18.095 23.675 1.00 0.00 N ATOM 107 CA LEU A 9 40.301 17.231 24.469 1.00 0.00 C ATOM 108 C LEU A 9 39.163 18.055 25.111 1.00 0.00 C ATOM 109 O LEU A 9 38.009 17.625 25.072 1.00 0.00 O ATOM 110 CB LEU A 9 41.107 16.449 25.500 1.00 0.00 C ATOM 111 CG LEU A 9 41.991 15.336 24.891 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.958 14.788 25.939 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.162 14.162 24.360 1.00 0.00 C ATOM 0 H LEU A 9 42.166 18.102 24.003 1.00 0.00 H new ATOM 0 HA LEU A 9 39.823 16.509 23.807 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.742 17.142 26.052 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.421 16.002 26.220 1.00 0.00 H new ATOM 0 HG LEU A 9 42.533 15.793 24.063 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.572 14.006 25.493 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.599 15.593 26.298 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.393 14.374 26.774 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.827 13.406 23.942 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.584 13.726 25.175 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.484 14.517 23.584 1.00 0.00 H new ATOM 125 N GLY A 10 39.461 19.258 25.624 1.00 0.00 N ATOM 126 CA GLY A 10 38.466 20.165 26.215 1.00 0.00 C ATOM 127 C GLY A 10 37.406 20.544 25.160 1.00 0.00 C ATOM 128 O GLY A 10 36.211 20.451 25.433 1.00 0.00 O ATOM 0 H GLY A 10 40.410 19.632 25.640 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.987 19.686 27.069 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.957 21.064 26.588 1.00 0.00 H new ATOM 132 N LYS A 11 37.866 20.879 23.946 1.00 0.00 N ATOM 133 CA LYS A 11 36.971 21.192 22.854 1.00 0.00 C ATOM 134 C LYS A 11 36.190 19.948 22.396 1.00 0.00 C ATOM 135 O LYS A 11 34.991 20.073 22.181 1.00 0.00 O ATOM 136 CB LYS A 11 37.756 21.810 21.653 1.00 0.00 C ATOM 137 CG LYS A 11 38.128 23.290 21.885 1.00 0.00 C ATOM 138 CD LYS A 11 36.875 24.171 22.007 1.00 0.00 C ATOM 139 CE LYS A 11 37.188 25.667 21.968 1.00 0.00 C ATOM 140 NZ LYS A 11 35.924 26.441 21.892 1.00 0.00 N ATOM 0 H LYS A 11 38.856 20.937 23.709 1.00 0.00 H new ATOM 0 HA LYS A 11 36.254 21.928 23.218 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.665 21.233 21.483 1.00 0.00 H new ATOM 0 HB3 LYS A 11 37.153 21.728 20.749 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.726 23.378 22.792 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.745 23.645 21.060 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.187 23.928 21.197 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.363 23.937 22.940 1.00 0.00 H new ATOM 0 HE2 LYS A 11 37.749 25.954 22.858 1.00 0.00 H new ATOM 0 HE3 LYS A 11 37.817 25.894 21.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.141 27.458 21.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 35.405 26.175 21.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 35.339 26.233 22.726 1.00 0.00 H new ATOM 154 N LEU A 12 36.799 18.764 22.412 1.00 0.00 N ATOM 155 CA LEU A 12 36.102 17.511 22.104 1.00 0.00 C ATOM 156 C LEU A 12 34.953 17.298 23.083 1.00 0.00 C ATOM 157 O LEU A 12 33.863 16.939 22.661 1.00 0.00 O ATOM 158 CB LEU A 12 37.122 16.359 22.056 1.00 0.00 C ATOM 159 CG LEU A 12 36.551 15.019 21.552 1.00 0.00 C ATOM 160 CD1 LEU A 12 36.114 15.083 20.085 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.625 13.939 21.683 1.00 0.00 C ATOM 0 H LEU A 12 37.786 18.643 22.638 1.00 0.00 H new ATOM 0 HA LEU A 12 35.640 17.551 21.117 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.951 16.651 21.411 1.00 0.00 H new ATOM 0 HB3 LEU A 12 37.532 16.212 23.055 1.00 0.00 H new ATOM 0 HG LEU A 12 35.674 14.791 22.158 1.00 0.00 H new ATOM 0 HD11 LEU A 12 35.720 14.114 19.780 1.00 0.00 H new ATOM 0 HD12 LEU A 12 35.341 15.842 19.969 1.00 0.00 H new ATOM 0 HD13 LEU A 12 36.970 15.339 19.461 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.229 12.987 21.328 1.00 0.00 H new ATOM 0 HD22 LEU A 12 38.494 14.216 21.086 1.00 0.00 H new ATOM 0 HD23 LEU A 12 37.919 13.843 22.728 1.00 0.00 H new ATOM 173 N SER A 13 35.157 17.584 24.378 1.00 0.00 N ATOM 174 CA SER A 13 34.111 17.481 25.400 1.00 0.00 C ATOM 175 C SER A 13 33.006 18.508 25.147 1.00 0.00 C ATOM 176 O SER A 13 31.829 18.199 25.321 1.00 0.00 O ATOM 177 CB SER A 13 34.674 17.711 26.823 1.00 0.00 C ATOM 178 OG SER A 13 35.607 16.711 27.170 1.00 0.00 O ATOM 0 H SER A 13 36.057 17.894 24.744 1.00 0.00 H new ATOM 0 HA SER A 13 33.708 16.470 25.335 1.00 0.00 H new ATOM 0 HB2 SER A 13 35.150 18.690 26.875 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.857 17.716 27.544 1.00 0.00 H new ATOM 0 HG SER A 13 36.430 16.838 26.654 1.00 0.00 H new