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= 0.854 X(o=1.6,f=1.5) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.0322 USER MOD Set 1.3: A 6 THR OG1 : rot 180:sc= 0.72 USER MOD Single : A 7 CYS SG : rot 59:sc= 0.426 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 46.237 25.579 26.864 1.00 0.00 N ATOM 23 CA ASN A 3 47.046 24.359 26.673 1.00 0.00 C ATOM 24 C ASN A 3 46.361 23.498 25.602 1.00 0.00 C ATOM 25 O ASN A 3 45.303 22.932 25.866 1.00 0.00 O ATOM 26 CB ASN A 3 47.244 23.584 27.973 1.00 0.00 C ATOM 27 CG ASN A 3 48.031 22.301 27.695 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.076 22.328 27.066 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.519 21.150 28.054 1.00 0.00 N ATOM 0 HA ASN A 3 48.047 24.639 26.345 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.778 24.200 28.697 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.277 23.341 28.413 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.994 20.282 27.808 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.646 21.122 28.580 1.00 0.00 H new ATOM 36 N LEU A 4 46.947 23.453 24.409 1.00 0.00 N ATOM 37 CA LEU A 4 46.462 22.748 23.218 1.00 0.00 C ATOM 38 C LEU A 4 45.776 21.397 23.485 1.00 0.00 C ATOM 39 O LEU A 4 44.606 21.238 23.143 1.00 0.00 O ATOM 40 CB LEU A 4 47.564 22.664 22.147 1.00 0.00 C ATOM 41 CG LEU A 4 48.278 23.990 21.836 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.331 23.777 20.749 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.324 25.091 21.360 1.00 0.00 C ATOM 0 H LEU A 4 47.828 23.936 24.233 1.00 0.00 H new ATOM 0 HA LEU A 4 45.649 23.359 22.826 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.308 21.936 22.471 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.124 22.282 21.226 1.00 0.00 H new ATOM 0 HG LEU A 4 48.732 24.314 22.772 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.831 24.722 20.536 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.065 23.047 21.091 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.849 23.409 19.843 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.890 26.000 21.158 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.820 24.767 20.450 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.583 25.290 22.134 1.00 0.00 H new ATOM 55 N SER A 5 46.459 20.419 24.107 1.00 0.00 N ATOM 56 CA SER A 5 45.866 19.094 24.395 1.00 0.00 C ATOM 57 C SER A 5 44.572 19.193 25.213 1.00 0.00 C ATOM 58 O SER A 5 43.563 18.587 24.853 1.00 0.00 O ATOM 59 CB SER A 5 46.870 18.156 25.087 1.00 0.00 C ATOM 60 OG SER A 5 47.285 18.642 26.355 1.00 0.00 O ATOM 0 H SER A 5 47.424 20.519 24.422 1.00 0.00 H new ATOM 0 HA SER A 5 45.608 18.664 23.427 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.418 17.172 25.209 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.743 18.028 24.447 1.00 0.00 H new ATOM 0 HG SER A 5 47.920 18.012 26.755 1.00 0.00 H new ATOM 66 N THR A 6 44.575 19.987 26.290 1.00 0.00 N ATOM 67 CA THR A 6 43.394 20.228 27.139 1.00 0.00 C ATOM 68 C THR A 6 42.284 20.931 26.350 1.00 0.00 C ATOM 69 O THR A 6 41.118 20.598 26.531 1.00 0.00 O ATOM 70 CB THR A 6 43.762 21.045 28.388 1.00 0.00 C ATOM 71 OG1 THR A 6 44.903 20.497 29.012 1.00 0.00 O ATOM 72 CG2 THR A 6 42.660 21.029 29.446 1.00 0.00 C ATOM 0 H THR A 6 45.406 20.488 26.604 1.00 0.00 H new ATOM 0 HA THR A 6 43.023 19.257 27.466 1.00 0.00 H new ATOM 0 HB THR A 6 43.929 22.063 28.035 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.128 21.027 29.805 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.973 21.621 30.306 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.747 21.452 29.027 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.473 20.002 29.761 1.00 0.00 H new ATOM 80 N CYS A 7 42.625 21.865 25.459 1.00 0.00 N ATOM 81 CA CYS A 7 41.643 22.544 24.619 1.00 0.00 C ATOM 82 C CYS A 7 40.966 21.573 23.637 1.00 0.00 C ATOM 83 O CYS A 7 39.745 21.616 23.498 1.00 0.00 O ATOM 84 CB CYS A 7 42.303 23.699 23.843 1.00 0.00 C ATOM 85 SG CYS A 7 43.079 24.977 24.884 1.00 0.00 S ATOM 0 H CYS A 7 43.586 22.169 25.302 1.00 0.00 H new ATOM 0 HA CYS A 7 40.874 22.947 25.278 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.060 23.284 23.177 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.549 24.172 23.213 1.00 0.00 H new ATOM 0 HG CYS A 7 44.000 24.434 25.623 1.00 0.00 H new ATOM 90 N VAL A 8 41.726 20.666 23.008 1.00 0.00 N ATOM 91 CA VAL A 8 41.182 19.606 22.123 1.00 0.00 C ATOM 92 C VAL A 8 40.256 18.687 22.918 1.00 0.00 C ATOM 93 O VAL A 8 39.124 18.465 22.482 1.00 0.00 O ATOM 94 CB VAL A 8 42.293 18.822 21.410 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.740 17.645 20.592 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.053 19.719 20.434 1.00 0.00 C ATOM 0 H VAL A 8 42.742 20.640 23.094 1.00 0.00 H new ATOM 0 HA VAL A 8 40.599 20.086 21.337 1.00 0.00 H new ATOM 0 HB VAL A 8 42.947 18.452 22.199 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.563 17.121 20.106 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.213 16.958 21.254 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.051 18.020 19.835 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.835 19.141 19.942 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.363 20.108 19.685 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.504 20.549 20.978 1.00 0.00 H new ATOM 106 N LEU A 9 40.687 18.176 24.087 1.00 0.00 N ATOM 107 CA LEU A 9 39.867 17.318 24.949 1.00 0.00 C ATOM 108 C LEU A 9 38.569 18.057 25.365 1.00 0.00 C ATOM 109 O LEU A 9 37.479 17.498 25.218 1.00 0.00 O ATOM 110 CB LEU A 9 40.688 16.906 26.193 1.00 0.00 C ATOM 111 CG LEU A 9 41.798 15.880 25.895 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.739 15.780 27.095 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.226 14.489 25.622 1.00 0.00 C ATOM 0 H LEU A 9 41.621 18.351 24.458 1.00 0.00 H new ATOM 0 HA LEU A 9 39.582 16.420 24.401 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.138 17.797 26.631 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.013 16.490 26.941 1.00 0.00 H new ATOM 0 HG LEU A 9 42.329 16.223 25.007 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.524 15.054 26.883 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.189 16.754 27.287 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.177 15.461 27.973 1.00 0.00 H new ATOM 0 HD21 LEU A 9 42.041 13.795 25.416 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.669 14.147 26.494 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.560 14.532 24.760 1.00 0.00 H new ATOM 125 N GLY A 10 38.684 19.332 25.753 1.00 0.00 N ATOM 126 CA GLY A 10 37.545 20.182 26.146 1.00 0.00 C ATOM 127 C GLY A 10 36.567 20.335 24.992 1.00 0.00 C ATOM 128 O GLY A 10 35.355 20.196 25.175 1.00 0.00 O ATOM 0 H GLY A 10 39.582 19.813 25.805 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.037 19.744 27.005 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.906 21.163 26.456 1.00 0.00 H new ATOM 132 N LYS A 11 37.066 20.578 23.762 1.00 0.00 N ATOM 133 CA LYS A 11 36.229 20.700 22.547 1.00 0.00 C ATOM 134 C LYS A 11 35.571 19.372 22.235 1.00 0.00 C ATOM 135 O LYS A 11 34.382 19.377 21.985 1.00 0.00 O ATOM 136 CB LYS A 11 37.031 21.235 21.352 1.00 0.00 C ATOM 137 CG LYS A 11 36.965 22.777 21.223 1.00 0.00 C ATOM 138 CD LYS A 11 35.563 23.287 20.824 1.00 0.00 C ATOM 139 CE LYS A 11 35.552 24.799 20.553 1.00 0.00 C ATOM 140 NZ LYS A 11 34.175 25.262 20.252 1.00 0.00 N ATOM 0 H LYS A 11 38.063 20.696 23.582 1.00 0.00 H new ATOM 0 HA LYS A 11 35.446 21.432 22.743 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.072 20.928 21.453 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.653 20.782 20.435 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.254 23.229 22.172 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.691 23.106 20.479 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.225 22.757 19.933 1.00 0.00 H new ATOM 0 HD3 LYS A 11 34.854 23.057 21.620 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.940 25.333 21.420 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.211 25.029 19.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 34.185 26.286 20.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 33.818 24.765 19.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 33.556 25.060 21.063 1.00 0.00 H new ATOM 154 N LEU A 12 36.283 18.244 22.302 1.00 0.00 N ATOM 155 CA LEU A 12 35.683 16.903 22.076 1.00 0.00 C ATOM 156 C LEU A 12 34.506 16.710 23.035 1.00 0.00 C ATOM 157 O LEU A 12 33.409 16.411 22.555 1.00 0.00 O ATOM 158 CB LEU A 12 36.738 15.803 22.193 1.00 0.00 C ATOM 159 CG LEU A 12 37.739 15.741 21.020 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.894 14.797 21.365 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.088 15.231 19.728 1.00 0.00 C ATOM 0 H LEU A 12 37.281 18.221 22.511 1.00 0.00 H new ATOM 0 HA LEU A 12 35.297 16.836 21.059 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.294 15.949 23.119 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.232 14.841 22.272 1.00 0.00 H new ATOM 0 HG LEU A 12 38.096 16.758 20.860 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.595 14.760 20.531 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.408 15.161 22.255 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.503 13.798 21.555 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.832 15.205 18.932 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.695 14.227 19.890 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.274 15.898 19.443 1.00 0.00 H new ATOM 173 N SER A 13 34.667 16.968 24.342 1.00 0.00 N ATOM 174 CA SER A 13 33.589 16.846 25.315 1.00 0.00 C ATOM 175 C SER A 13 32.452 17.853 25.031 1.00 0.00 C ATOM 176 O SER A 13 31.278 17.494 25.156 1.00 0.00 O ATOM 177 CB SER A 13 34.101 17.087 26.737 1.00 0.00 C ATOM 178 OG SER A 13 34.933 16.004 27.137 1.00 0.00 O ATOM 0 H SER A 13 35.554 17.267 24.747 1.00 0.00 H new ATOM 0 HA SER A 13 33.204 15.830 25.227 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.659 18.022 26.779 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.261 17.186 27.424 1.00 0.00 H new ATOM 0 HG SER A 13 35.261 16.162 28.047 1.00 0.00 H new