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= 0.402 X(o=0.78,f=0.43) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0 USER MOD Set 1.3: A 6 THR OG1 : rot -170:sc= 0.376 USER MOD Single : A 7 CYS SG : rot 63:sc= 0.453 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 47.338 24.737 27.631 1.00 0.00 N ATOM 23 CA ASN A 3 47.802 23.479 27.027 1.00 0.00 C ATOM 24 C ASN A 3 46.882 23.112 25.837 1.00 0.00 C ATOM 25 O ASN A 3 45.769 22.634 26.043 1.00 0.00 O ATOM 26 CB ASN A 3 47.873 22.362 28.075 1.00 0.00 C ATOM 27 CG ASN A 3 48.495 21.109 27.471 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.376 21.172 26.627 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.023 19.942 27.824 1.00 0.00 N ATOM 0 HA ASN A 3 48.815 23.608 26.645 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.463 22.693 28.930 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.873 22.137 28.445 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.390 19.092 27.395 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.287 19.881 28.528 1.00 0.00 H new ATOM 36 N LEU A 4 47.354 23.348 24.607 1.00 0.00 N ATOM 37 CA LEU A 4 46.623 23.111 23.347 1.00 0.00 C ATOM 38 C LEU A 4 45.904 21.752 23.257 1.00 0.00 C ATOM 39 O LEU A 4 44.731 21.728 22.887 1.00 0.00 O ATOM 40 CB LEU A 4 47.551 23.391 22.158 1.00 0.00 C ATOM 41 CG LEU A 4 46.851 23.420 20.790 1.00 0.00 C ATOM 42 CD1 LEU A 4 45.759 24.490 20.708 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.886 23.721 19.709 1.00 0.00 C ATOM 0 H LEU A 4 48.290 23.723 24.451 1.00 0.00 H new ATOM 0 HA LEU A 4 45.793 23.817 23.320 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.045 24.349 22.318 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.331 22.630 22.136 1.00 0.00 H new ATOM 0 HG LEU A 4 46.384 22.445 20.647 1.00 0.00 H new ATOM 0 HD11 LEU A 4 45.299 24.465 19.720 1.00 0.00 H new ATOM 0 HD12 LEU A 4 45.001 24.295 21.467 1.00 0.00 H new ATOM 0 HD13 LEU A 4 46.199 25.473 20.879 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.398 23.744 18.734 1.00 0.00 H new ATOM 0 HD22 LEU A 4 48.347 24.689 19.906 1.00 0.00 H new ATOM 0 HD23 LEU A 4 48.652 22.946 19.713 1.00 0.00 H new ATOM 55 N SER A 5 46.559 20.634 23.600 1.00 0.00 N ATOM 56 CA SER A 5 45.931 19.300 23.554 1.00 0.00 C ATOM 57 C SER A 5 44.717 19.232 24.492 1.00 0.00 C ATOM 58 O SER A 5 43.654 18.765 24.091 1.00 0.00 O ATOM 59 CB SER A 5 46.942 18.190 23.873 1.00 0.00 C ATOM 60 OG SER A 5 47.612 18.439 25.085 1.00 0.00 O ATOM 0 H SER A 5 47.529 20.625 23.914 1.00 0.00 H new ATOM 0 HA SER A 5 45.579 19.136 22.536 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.426 17.232 23.931 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.668 18.113 23.063 1.00 0.00 H new ATOM 0 HG SER A 5 48.248 17.715 25.262 1.00 0.00 H new ATOM 66 N THR A 6 44.835 19.748 25.724 1.00 0.00 N ATOM 67 CA THR A 6 43.724 19.799 26.690 1.00 0.00 C ATOM 68 C THR A 6 42.607 20.698 26.161 1.00 0.00 C ATOM 69 O THR A 6 41.438 20.369 26.309 1.00 0.00 O ATOM 70 CB THR A 6 44.180 20.270 28.082 1.00 0.00 C ATOM 71 OG1 THR A 6 45.277 19.499 28.511 1.00 0.00 O ATOM 72 CG2 THR A 6 43.097 20.103 29.143 1.00 0.00 C ATOM 0 H THR A 6 45.705 20.143 26.081 1.00 0.00 H new ATOM 0 HA THR A 6 43.346 18.783 26.805 1.00 0.00 H new ATOM 0 HB THR A 6 44.429 21.326 27.977 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.464 19.692 29.454 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.473 20.451 30.105 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.220 20.687 28.863 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.822 19.051 29.220 1.00 0.00 H new ATOM 80 N CYS A 7 42.932 21.819 25.508 1.00 0.00 N ATOM 81 CA CYS A 7 41.940 22.732 24.909 1.00 0.00 C ATOM 82 C CYS A 7 41.159 22.005 23.788 1.00 0.00 C ATOM 83 O CYS A 7 39.940 22.126 23.706 1.00 0.00 O ATOM 84 CB CYS A 7 42.603 24.010 24.424 1.00 0.00 C ATOM 85 SG CYS A 7 43.515 24.941 25.691 1.00 0.00 S ATOM 0 H CYS A 7 43.896 22.124 25.377 1.00 0.00 H new ATOM 0 HA CYS A 7 41.218 23.028 25.671 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.290 23.759 23.616 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.837 24.659 24.001 1.00 0.00 H new ATOM 0 HG CYS A 7 44.498 24.217 26.138 1.00 0.00 H new ATOM 90 N VAL A 8 41.845 21.221 22.951 1.00 0.00 N ATOM 91 CA VAL A 8 41.251 20.415 21.837 1.00 0.00 C ATOM 92 C VAL A 8 40.305 19.352 22.463 1.00 0.00 C ATOM 93 O VAL A 8 39.168 19.238 22.015 1.00 0.00 O ATOM 94 CB VAL A 8 42.322 19.785 20.961 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.789 18.674 20.040 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.942 20.861 20.057 1.00 0.00 C ATOM 0 H VAL A 8 42.857 21.114 23.017 1.00 0.00 H new ATOM 0 HA VAL A 8 40.679 21.065 21.175 1.00 0.00 H new ATOM 0 HB VAL A 8 43.047 19.345 21.646 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.608 18.271 19.445 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.353 17.878 20.644 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.027 19.085 19.378 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.710 20.410 19.429 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.167 21.297 19.426 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.389 21.641 20.674 1.00 0.00 H new ATOM 106 N LEU A 9 40.761 18.625 23.499 1.00 0.00 N ATOM 107 CA LEU A 9 39.947 17.601 24.173 1.00 0.00 C ATOM 108 C LEU A 9 38.723 18.308 24.837 1.00 0.00 C ATOM 109 O LEU A 9 37.612 17.794 24.721 1.00 0.00 O ATOM 110 CB LEU A 9 40.803 16.839 25.201 1.00 0.00 C ATOM 111 CG LEU A 9 41.814 15.887 24.528 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.835 15.397 25.552 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.134 14.660 23.918 1.00 0.00 C ATOM 0 H LEU A 9 41.697 18.731 23.889 1.00 0.00 H new ATOM 0 HA LEU A 9 39.580 16.865 23.458 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.340 17.554 25.825 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.151 16.266 25.861 1.00 0.00 H new ATOM 0 HG LEU A 9 42.298 16.455 23.733 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.544 14.726 25.067 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.370 16.250 25.969 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.321 14.865 26.352 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.885 14.020 23.456 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.615 14.105 24.700 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.416 14.980 23.163 1.00 0.00 H new ATOM 125 N GLY A 10 38.909 19.510 25.390 1.00 0.00 N ATOM 126 CA GLY A 10 37.839 20.310 26.001 1.00 0.00 C ATOM 127 C GLY A 10 36.786 20.648 24.939 1.00 0.00 C ATOM 128 O GLY A 10 35.589 20.564 25.199 1.00 0.00 O ATOM 0 H GLY A 10 39.822 19.964 25.427 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.380 19.758 26.821 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.251 21.226 26.425 1.00 0.00 H new ATOM 132 N LYS A 11 37.235 20.965 23.705 1.00 0.00 N ATOM 133 CA LYS A 11 36.349 21.270 22.559 1.00 0.00 C ATOM 134 C LYS A 11 35.588 19.999 22.190 1.00 0.00 C ATOM 135 O LYS A 11 34.384 20.080 21.990 1.00 0.00 O ATOM 136 CB LYS A 11 37.134 21.847 21.370 1.00 0.00 C ATOM 137 CG LYS A 11 36.883 23.346 21.180 1.00 0.00 C ATOM 138 CD LYS A 11 35.443 23.654 20.749 1.00 0.00 C ATOM 139 CE LYS A 11 35.260 25.146 20.442 1.00 0.00 C ATOM 140 NZ LYS A 11 33.832 25.434 20.171 1.00 0.00 N ATOM 0 H LYS A 11 38.227 21.017 23.474 1.00 0.00 H new ATOM 0 HA LYS A 11 35.636 22.045 22.841 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.199 21.676 21.524 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.854 21.316 20.460 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.098 23.868 22.113 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.573 23.734 20.431 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.191 23.065 19.867 1.00 0.00 H new ATOM 0 HD3 LYS A 11 34.753 23.356 21.538 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.607 25.745 21.284 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.866 25.426 19.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 33.715 26.446 19.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 33.514 24.874 19.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 33.263 25.183 21.005 1.00 0.00 H new ATOM 154 N LEU A 12 36.242 18.833 22.126 1.00 0.00 N ATOM 155 CA LEU A 12 35.583 17.553 21.825 1.00 0.00 C ATOM 156 C LEU A 12 34.515 17.277 22.913 1.00 0.00 C ATOM 157 O LEU A 12 33.375 16.945 22.548 1.00 0.00 O ATOM 158 CB LEU A 12 36.629 16.428 21.730 1.00 0.00 C ATOM 159 CG LEU A 12 37.433 16.487 20.417 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.756 15.726 20.560 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.652 15.861 19.254 1.00 0.00 C ATOM 0 H LEU A 12 37.247 18.749 22.282 1.00 0.00 H new ATOM 0 HA LEU A 12 35.082 17.597 20.858 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.313 16.498 22.576 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.129 15.462 21.804 1.00 0.00 H new ATOM 0 HG LEU A 12 37.620 17.540 20.208 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.309 15.779 19.622 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.349 16.174 21.357 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.552 14.683 20.802 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.247 15.919 18.343 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.436 14.817 19.481 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.716 16.402 19.111 1.00 0.00 H new ATOM 173 N SER A 13 34.809 17.515 24.194 1.00 0.00 N ATOM 174 CA SER A 13 33.840 17.367 25.285 1.00 0.00 C ATOM 175 C SER A 13 32.696 18.373 25.139 1.00 0.00 C ATOM 176 O SER A 13 31.554 18.029 25.432 1.00 0.00 O ATOM 177 CB SER A 13 34.512 17.559 26.663 1.00 0.00 C ATOM 178 OG SER A 13 35.216 16.386 27.038 1.00 0.00 O ATOM 0 H SER A 13 35.732 17.818 24.506 1.00 0.00 H new ATOM 0 HA SER A 13 33.441 16.355 25.225 1.00 0.00 H new ATOM 0 HB2 SER A 13 35.197 18.406 26.626 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.757 17.793 27.413 1.00 0.00 H new ATOM 0 HG SER A 13 35.638 16.523 27.912 1.00 0.00 H new