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= 1.01 X(o=1.9,f=1.5) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.254 USER MOD Set 1.3: A 6 THR OG1 : rot 180:sc= 0.667 USER MOD Single : A 7 CYS SG : rot 73:sc= 0.552 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 83:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 47.778 23.917 27.572 1.00 0.00 N ATOM 23 CA ASN A 3 48.308 22.703 26.941 1.00 0.00 C ATOM 24 C ASN A 3 47.496 22.286 25.706 1.00 0.00 C ATOM 25 O ASN A 3 46.291 22.062 25.803 1.00 0.00 O ATOM 26 CB ASN A 3 48.364 21.566 27.959 1.00 0.00 C ATOM 27 CG ASN A 3 48.835 20.292 27.265 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.737 20.317 26.439 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.180 19.179 27.490 1.00 0.00 N ATOM 0 HA ASN A 3 49.317 22.926 26.595 1.00 0.00 H new ATOM 0 HB2 ASN A 3 49.043 21.823 28.772 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.380 21.410 28.402 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.422 18.332 26.976 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.428 19.160 28.179 1.00 0.00 H new ATOM 36 N LEU A 4 48.173 22.204 24.556 1.00 0.00 N ATOM 37 CA LEU A 4 47.622 21.871 23.237 1.00 0.00 C ATOM 38 C LEU A 4 46.677 20.659 23.240 1.00 0.00 C ATOM 39 O LEU A 4 45.497 20.832 22.916 1.00 0.00 O ATOM 40 CB LEU A 4 48.809 21.711 22.267 1.00 0.00 C ATOM 41 CG LEU A 4 48.424 21.341 20.823 1.00 0.00 C ATOM 42 CD1 LEU A 4 47.535 22.397 20.166 1.00 0.00 C ATOM 43 CD2 LEU A 4 49.697 21.200 19.988 1.00 0.00 C ATOM 0 H LEU A 4 49.177 22.378 24.518 1.00 0.00 H new ATOM 0 HA LEU A 4 46.975 22.683 22.906 1.00 0.00 H new ATOM 0 HB2 LEU A 4 49.372 22.644 22.249 1.00 0.00 H new ATOM 0 HB3 LEU A 4 49.477 20.943 22.657 1.00 0.00 H new ATOM 0 HG LEU A 4 47.865 20.406 20.865 1.00 0.00 H new ATOM 0 HD11 LEU A 4 47.293 22.087 19.149 1.00 0.00 H new ATOM 0 HD12 LEU A 4 46.615 22.507 20.741 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.062 23.351 20.139 1.00 0.00 H new ATOM 0 HD21 LEU A 4 49.433 20.938 18.963 1.00 0.00 H new ATOM 0 HD22 LEU A 4 50.241 22.144 19.992 1.00 0.00 H new ATOM 0 HD23 LEU A 4 50.326 20.417 20.412 1.00 0.00 H new ATOM 55 N SER A 5 47.156 19.473 23.655 1.00 0.00 N ATOM 56 CA SER A 5 46.317 18.257 23.669 1.00 0.00 C ATOM 57 C SER A 5 45.081 18.414 24.566 1.00 0.00 C ATOM 58 O SER A 5 43.981 18.022 24.161 1.00 0.00 O ATOM 59 CB SER A 5 47.138 17.028 24.063 1.00 0.00 C ATOM 60 OG SER A 5 47.789 17.196 25.311 1.00 0.00 O ATOM 0 H SER A 5 48.111 19.329 23.983 1.00 0.00 H new ATOM 0 HA SER A 5 45.951 18.108 22.653 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.485 16.157 24.110 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.881 16.827 23.292 1.00 0.00 H new ATOM 0 HG SER A 5 48.300 16.388 25.525 1.00 0.00 H new ATOM 66 N THR A 6 45.216 19.070 25.728 1.00 0.00 N ATOM 67 CA THR A 6 44.083 19.328 26.645 1.00 0.00 C ATOM 68 C THR A 6 43.082 20.276 25.986 1.00 0.00 C ATOM 69 O THR A 6 41.880 20.028 26.068 1.00 0.00 O ATOM 70 CB THR A 6 44.566 19.925 27.978 1.00 0.00 C ATOM 71 OG1 THR A 6 45.543 19.086 28.555 1.00 0.00 O ATOM 72 CG2 THR A 6 43.447 20.059 29.008 1.00 0.00 C ATOM 0 H THR A 6 46.107 19.437 26.062 1.00 0.00 H new ATOM 0 HA THR A 6 43.598 18.375 26.856 1.00 0.00 H new ATOM 0 HB THR A 6 44.958 20.914 27.738 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.847 19.473 29.402 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.848 20.486 29.927 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.667 20.711 28.615 1.00 0.00 H new ATOM 0 HG23 THR A 6 43.026 19.076 29.218 1.00 0.00 H new ATOM 80 N CYS A 7 43.543 21.306 25.263 1.00 0.00 N ATOM 81 CA CYS A 7 42.671 22.236 24.541 1.00 0.00 C ATOM 82 C CYS A 7 41.906 21.509 23.422 1.00 0.00 C ATOM 83 O CYS A 7 40.700 21.738 23.286 1.00 0.00 O ATOM 84 CB CYS A 7 43.489 23.420 24.024 1.00 0.00 C ATOM 85 SG CYS A 7 44.252 24.418 25.333 1.00 0.00 S ATOM 0 H CYS A 7 44.536 21.516 25.164 1.00 0.00 H new ATOM 0 HA CYS A 7 41.918 22.632 25.222 1.00 0.00 H new ATOM 0 HB2 CYS A 7 44.271 23.047 23.363 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.843 24.060 23.423 1.00 0.00 H new ATOM 0 HG CYS A 7 45.243 23.760 25.858 1.00 0.00 H new ATOM 90 N VAL A 8 42.546 20.594 22.677 1.00 0.00 N ATOM 91 CA VAL A 8 41.891 19.802 21.614 1.00 0.00 C ATOM 92 C VAL A 8 40.805 18.904 22.230 1.00 0.00 C ATOM 93 O VAL A 8 39.654 18.987 21.804 1.00 0.00 O ATOM 94 CB VAL A 8 42.903 18.952 20.809 1.00 0.00 C ATOM 95 CG1 VAL A 8 42.204 18.042 19.786 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.867 19.844 20.017 1.00 0.00 C ATOM 0 H VAL A 8 43.536 20.379 22.792 1.00 0.00 H new ATOM 0 HA VAL A 8 41.434 20.501 20.913 1.00 0.00 H new ATOM 0 HB VAL A 8 43.437 18.352 21.546 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.951 17.463 19.243 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.527 17.364 20.305 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.637 18.653 19.083 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.567 19.220 19.461 1.00 0.00 H new ATOM 0 HG22 VAL A 8 43.301 20.463 19.321 1.00 0.00 H new ATOM 0 HG23 VAL A 8 44.419 20.484 20.705 1.00 0.00 H new ATOM 106 N LEU A 9 41.138 18.086 23.247 1.00 0.00 N ATOM 107 CA LEU A 9 40.155 17.238 23.943 1.00 0.00 C ATOM 108 C LEU A 9 39.045 18.076 24.582 1.00 0.00 C ATOM 109 O LEU A 9 37.881 17.677 24.574 1.00 0.00 O ATOM 110 CB LEU A 9 40.857 16.319 24.953 1.00 0.00 C ATOM 111 CG LEU A 9 40.909 14.856 24.481 1.00 0.00 C ATOM 112 CD1 LEU A 9 41.895 14.058 25.324 1.00 0.00 C ATOM 113 CD2 LEU A 9 39.536 14.190 24.587 1.00 0.00 C ATOM 0 H LEU A 9 42.088 17.996 23.606 1.00 0.00 H new ATOM 0 HA LEU A 9 39.668 16.598 23.208 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.872 16.679 25.123 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.336 16.371 25.909 1.00 0.00 H new ATOM 0 HG LEU A 9 41.227 14.865 23.439 1.00 0.00 H new ATOM 0 HD11 LEU A 9 41.919 13.025 24.976 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.889 14.495 25.232 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.584 14.082 26.368 1.00 0.00 H new ATOM 0 HD21 LEU A 9 39.605 13.157 24.246 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.202 14.208 25.624 1.00 0.00 H new ATOM 0 HD23 LEU A 9 38.821 14.730 23.966 1.00 0.00 H new ATOM 125 N GLY A 10 39.371 19.283 25.067 1.00 0.00 N ATOM 126 CA GLY A 10 38.429 20.240 25.653 1.00 0.00 C ATOM 127 C GLY A 10 37.424 20.675 24.591 1.00 0.00 C ATOM 128 O GLY A 10 36.223 20.524 24.797 1.00 0.00 O ATOM 0 H GLY A 10 40.331 19.629 25.061 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.910 19.786 26.497 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.966 21.107 26.038 1.00 0.00 H new ATOM 132 N LYS A 11 37.889 21.186 23.441 1.00 0.00 N ATOM 133 CA LYS A 11 37.019 21.632 22.336 1.00 0.00 C ATOM 134 C LYS A 11 36.183 20.461 21.813 1.00 0.00 C ATOM 135 O LYS A 11 34.992 20.639 21.593 1.00 0.00 O ATOM 136 CB LYS A 11 37.828 22.297 21.212 1.00 0.00 C ATOM 137 CG LYS A 11 38.379 23.688 21.578 1.00 0.00 C ATOM 138 CD LYS A 11 37.275 24.630 22.078 1.00 0.00 C ATOM 139 CE LYS A 11 37.735 26.085 22.217 1.00 0.00 C ATOM 140 NZ LYS A 11 36.641 26.899 22.800 1.00 0.00 N ATOM 0 H LYS A 11 38.884 21.303 23.248 1.00 0.00 H new ATOM 0 HA LYS A 11 36.338 22.390 22.723 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.660 21.647 20.943 1.00 0.00 H new ATOM 0 HB3 LYS A 11 37.196 22.388 20.328 1.00 0.00 H new ATOM 0 HG2 LYS A 11 39.143 23.584 22.348 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.863 24.127 20.706 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.431 24.587 21.389 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.916 24.276 23.044 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.620 26.138 22.852 1.00 0.00 H new ATOM 0 HE3 LYS A 11 38.018 26.482 21.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.955 27.886 22.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 35.808 26.858 22.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 36.392 26.525 23.738 1.00 0.00 H new ATOM 154 N LEU A 12 36.766 19.257 21.694 1.00 0.00 N ATOM 155 CA LEU A 12 36.048 18.059 21.253 1.00 0.00 C ATOM 156 C LEU A 12 34.891 17.790 22.240 1.00 0.00 C ATOM 157 O LEU A 12 33.766 17.541 21.811 1.00 0.00 O ATOM 158 CB LEU A 12 37.026 16.865 21.191 1.00 0.00 C ATOM 159 CG LEU A 12 36.388 15.564 20.666 1.00 0.00 C ATOM 160 CD1 LEU A 12 36.229 15.577 19.142 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.250 14.360 21.050 1.00 0.00 C ATOM 0 H LEU A 12 37.751 19.091 21.902 1.00 0.00 H new ATOM 0 HA LEU A 12 35.633 18.202 20.255 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.868 17.130 20.551 1.00 0.00 H new ATOM 0 HB3 LEU A 12 37.428 16.685 22.188 1.00 0.00 H new ATOM 0 HG LEU A 12 35.400 15.490 21.121 1.00 0.00 H new ATOM 0 HD11 LEU A 12 35.776 14.641 18.815 1.00 0.00 H new ATOM 0 HD12 LEU A 12 35.591 16.411 18.850 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.208 15.688 18.675 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.788 13.447 20.673 1.00 0.00 H new ATOM 0 HD22 LEU A 12 38.243 14.470 20.615 1.00 0.00 H new ATOM 0 HD23 LEU A 12 37.333 14.303 22.135 1.00 0.00 H new ATOM 173 N SER A 13 35.167 17.921 23.548 1.00 0.00 N ATOM 174 CA SER A 13 34.176 17.763 24.616 1.00 0.00 C ATOM 175 C SER A 13 33.098 18.847 24.560 1.00 0.00 C ATOM 176 O SER A 13 31.953 18.535 24.863 1.00 0.00 O ATOM 177 CB SER A 13 34.833 17.748 25.992 1.00 0.00 C ATOM 178 OG SER A 13 35.823 16.742 26.075 1.00 0.00 O ATOM 0 H SER A 13 36.100 18.143 23.894 1.00 0.00 H new ATOM 0 HA SER A 13 33.695 16.799 24.452 1.00 0.00 H new ATOM 0 HB2 SER A 13 35.281 18.721 26.194 1.00 0.00 H new ATOM 0 HB3 SER A 13 34.076 17.581 26.758 1.00 0.00 H new ATOM 0 HG SER A 13 36.660 17.074 25.688 1.00 0.00 H new