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= 0.993 K(o=1.9,f=0.92) 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= 0.857 USER MOD Single : A 7 CYS SG : rot 66:sc= 0.497 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 70:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 48.333 23.945 27.402 1.00 0.00 N ATOM 23 CA ASN A 3 48.624 22.591 26.939 1.00 0.00 C ATOM 24 C ASN A 3 47.630 22.212 25.820 1.00 0.00 C ATOM 25 O ASN A 3 46.481 21.868 26.096 1.00 0.00 O ATOM 26 CB ASN A 3 48.618 21.590 28.114 1.00 0.00 C ATOM 27 CG ASN A 3 49.094 20.226 27.644 1.00 0.00 C ATOM 28 OD1 ASN A 3 50.182 20.087 27.114 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.290 19.202 27.746 1.00 0.00 N ATOM 0 HA ASN A 3 49.629 22.552 26.519 1.00 0.00 H new ATOM 0 HB2 ASN A 3 49.264 21.953 28.914 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.613 21.510 28.528 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.574 18.292 27.383 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.378 19.312 28.189 1.00 0.00 H new ATOM 36 N LEU A 4 48.093 22.317 24.580 1.00 0.00 N ATOM 37 CA LEU A 4 47.348 22.080 23.337 1.00 0.00 C ATOM 38 C LEU A 4 46.352 20.911 23.348 1.00 0.00 C ATOM 39 O LEU A 4 45.170 21.138 23.121 1.00 0.00 O ATOM 40 CB LEU A 4 48.350 21.995 22.164 1.00 0.00 C ATOM 41 CG LEU A 4 47.911 22.786 20.905 1.00 0.00 C ATOM 42 CD1 LEU A 4 47.996 24.303 21.131 1.00 0.00 C ATOM 43 CD2 LEU A 4 48.824 22.443 19.728 1.00 0.00 C ATOM 0 H LEU A 4 49.060 22.587 24.398 1.00 0.00 H new ATOM 0 HA LEU A 4 46.685 22.936 23.214 1.00 0.00 H new ATOM 0 HB2 LEU A 4 49.318 22.370 22.498 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.490 20.948 21.893 1.00 0.00 H new ATOM 0 HG LEU A 4 46.878 22.507 20.696 1.00 0.00 H new ATOM 0 HD11 LEU A 4 47.681 24.824 20.227 1.00 0.00 H new ATOM 0 HD12 LEU A 4 47.344 24.585 21.958 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.024 24.578 21.369 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.509 23.003 18.848 1.00 0.00 H new ATOM 0 HD22 LEU A 4 49.852 22.706 19.976 1.00 0.00 H new ATOM 0 HD23 LEU A 4 48.763 21.375 19.520 1.00 0.00 H new ATOM 55 N SER A 5 46.791 19.693 23.678 1.00 0.00 N ATOM 56 CA SER A 5 45.912 18.501 23.703 1.00 0.00 C ATOM 57 C SER A 5 44.715 18.678 24.637 1.00 0.00 C ATOM 58 O SER A 5 43.586 18.389 24.250 1.00 0.00 O ATOM 59 CB SER A 5 46.695 17.226 24.056 1.00 0.00 C ATOM 60 OG SER A 5 47.327 17.317 25.318 1.00 0.00 O ATOM 0 H SER A 5 47.758 19.497 23.935 1.00 0.00 H new ATOM 0 HA SER A 5 45.520 18.389 22.692 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.017 16.373 24.052 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.446 17.039 23.288 1.00 0.00 H new ATOM 0 HG SER A 5 47.811 16.485 25.502 1.00 0.00 H new ATOM 66 N THR A 6 44.923 19.198 25.852 1.00 0.00 N ATOM 67 CA THR A 6 43.851 19.485 26.823 1.00 0.00 C ATOM 68 C THR A 6 42.842 20.506 26.242 1.00 0.00 C ATOM 69 O THR A 6 41.634 20.342 26.436 1.00 0.00 O ATOM 70 CB THR A 6 44.431 20.013 28.162 1.00 0.00 C ATOM 71 OG1 THR A 6 45.565 19.266 28.563 1.00 0.00 O ATOM 72 CG2 THR A 6 43.422 19.953 29.309 1.00 0.00 C ATOM 0 H THR A 6 45.853 19.436 26.197 1.00 0.00 H new ATOM 0 HA THR A 6 43.329 18.549 27.022 1.00 0.00 H new ATOM 0 HB THR A 6 44.698 21.052 27.967 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.909 19.623 29.408 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.883 20.335 30.220 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.552 20.561 29.060 1.00 0.00 H new ATOM 0 HG23 THR A 6 43.110 18.920 29.466 1.00 0.00 H new ATOM 80 N CYS A 7 43.330 21.543 25.538 1.00 0.00 N ATOM 81 CA CYS A 7 42.478 22.559 24.915 1.00 0.00 C ATOM 82 C CYS A 7 41.608 21.912 23.824 1.00 0.00 C ATOM 83 O CYS A 7 40.393 22.162 23.817 1.00 0.00 O ATOM 84 CB CYS A 7 43.350 23.694 24.389 1.00 0.00 C ATOM 85 SG CYS A 7 44.480 24.425 25.600 1.00 0.00 S ATOM 0 H CYS A 7 44.327 21.696 25.388 1.00 0.00 H new ATOM 0 HA CYS A 7 41.794 22.989 25.647 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.936 23.321 23.549 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.701 24.479 24.002 1.00 0.00 H new ATOM 0 HG CYS A 7 45.364 23.542 25.957 1.00 0.00 H new ATOM 90 N VAL A 8 42.197 21.146 22.883 1.00 0.00 N ATOM 91 CA VAL A 8 41.437 20.486 21.813 1.00 0.00 C ATOM 92 C VAL A 8 40.419 19.508 22.398 1.00 0.00 C ATOM 93 O VAL A 8 39.256 19.521 21.994 1.00 0.00 O ATOM 94 CB VAL A 8 42.318 19.820 20.748 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.472 19.271 19.590 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.319 20.806 20.141 1.00 0.00 C ATOM 0 H VAL A 8 43.201 20.972 22.847 1.00 0.00 H new ATOM 0 HA VAL A 8 40.900 21.275 21.286 1.00 0.00 H new ATOM 0 HB VAL A 8 42.845 19.014 21.259 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.125 18.805 18.852 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.769 18.530 19.972 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.921 20.087 19.123 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.924 20.295 19.392 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.780 21.630 19.673 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.967 21.196 20.926 1.00 0.00 H new ATOM 106 N LEU A 9 40.796 18.709 23.401 1.00 0.00 N ATOM 107 CA LEU A 9 39.882 17.795 24.083 1.00 0.00 C ATOM 108 C LEU A 9 38.746 18.576 24.761 1.00 0.00 C ATOM 109 O LEU A 9 37.632 18.080 24.842 1.00 0.00 O ATOM 110 CB LEU A 9 40.670 16.900 25.097 1.00 0.00 C ATOM 111 CG LEU A 9 41.460 15.768 24.396 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.439 15.137 25.386 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.536 14.673 23.873 1.00 0.00 C ATOM 0 H LEU A 9 41.749 18.680 23.763 1.00 0.00 H new ATOM 0 HA LEU A 9 39.423 17.132 23.349 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.360 17.522 25.666 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.972 16.464 25.811 1.00 0.00 H new ATOM 0 HG LEU A 9 41.989 16.213 23.553 1.00 0.00 H new ATOM 0 HD11 LEU A 9 42.994 14.340 24.891 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.135 15.896 25.744 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.887 14.724 26.230 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.129 13.898 23.388 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.980 14.238 24.704 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.838 15.099 23.153 1.00 0.00 H new ATOM 125 N GLY A 10 38.990 19.802 25.223 1.00 0.00 N ATOM 126 CA GLY A 10 37.978 20.674 25.826 1.00 0.00 C ATOM 127 C GLY A 10 36.937 21.019 24.759 1.00 0.00 C ATOM 128 O GLY A 10 35.723 20.906 24.998 1.00 0.00 O ATOM 0 H GLY A 10 39.916 20.227 25.188 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.503 20.175 26.671 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.441 21.582 26.211 1.00 0.00 H new ATOM 132 N LYS A 11 37.378 21.402 23.565 1.00 0.00 N ATOM 133 CA LYS A 11 36.484 21.707 22.426 1.00 0.00 C ATOM 134 C LYS A 11 35.747 20.440 22.008 1.00 0.00 C ATOM 135 O LYS A 11 34.544 20.477 21.756 1.00 0.00 O ATOM 136 CB LYS A 11 37.241 22.373 21.243 1.00 0.00 C ATOM 137 CG LYS A 11 37.853 23.736 21.566 1.00 0.00 C ATOM 138 CD LYS A 11 36.825 24.745 22.108 1.00 0.00 C ATOM 139 CE LYS A 11 37.376 26.179 22.150 1.00 0.00 C ATOM 140 NZ LYS A 11 36.421 27.097 22.811 1.00 0.00 N ATOM 0 H LYS A 11 38.368 21.514 23.347 1.00 0.00 H new ATOM 0 HA LYS A 11 35.748 22.444 22.748 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.034 21.702 20.913 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.552 22.488 20.406 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.648 23.606 22.300 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.314 24.143 20.666 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.932 24.720 21.484 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.521 24.446 23.111 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.326 26.191 22.684 1.00 0.00 H new ATOM 0 HE3 LYS A 11 37.576 26.525 21.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.817 28.058 22.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 35.523 27.101 22.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 36.251 26.778 23.786 1.00 0.00 H new ATOM 154 N LEU A 12 36.424 19.275 21.970 1.00 0.00 N ATOM 155 CA LEU A 12 35.803 17.994 21.632 1.00 0.00 C ATOM 156 C LEU A 12 34.717 17.661 22.662 1.00 0.00 C ATOM 157 O LEU A 12 33.667 17.118 22.319 1.00 0.00 O ATOM 158 CB LEU A 12 36.879 16.895 21.522 1.00 0.00 C ATOM 159 CG LEU A 12 36.347 15.562 20.988 1.00 0.00 C ATOM 160 CD1 LEU A 12 35.827 15.662 19.555 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.473 14.532 21.001 1.00 0.00 C ATOM 0 H LEU A 12 37.421 19.204 22.175 1.00 0.00 H new ATOM 0 HA LEU A 12 35.318 18.058 20.658 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.678 17.245 20.868 1.00 0.00 H new ATOM 0 HB3 LEU A 12 37.321 16.732 22.505 1.00 0.00 H new ATOM 0 HG LEU A 12 35.518 15.272 21.634 1.00 0.00 H new ATOM 0 HD11 LEU A 12 35.463 14.687 19.231 1.00 0.00 H new ATOM 0 HD12 LEU A 12 35.013 16.385 19.513 1.00 0.00 H new ATOM 0 HD13 LEU A 12 36.634 15.985 18.897 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.100 13.581 20.622 1.00 0.00 H new ATOM 0 HD22 LEU A 12 38.291 14.879 20.369 1.00 0.00 H new ATOM 0 HD23 LEU A 12 37.833 14.400 22.021 1.00 0.00 H new ATOM 173 N SER A 13 34.910 18.010 23.934 1.00 0.00 N ATOM 174 CA SER A 13 33.904 17.807 25.016 1.00 0.00 C ATOM 175 C SER A 13 32.666 18.643 24.712 1.00 0.00 C ATOM 176 O SER A 13 31.562 18.184 24.964 1.00 0.00 O ATOM 177 CB SER A 13 34.487 18.162 26.400 1.00 0.00 C ATOM 178 OG SER A 13 35.676 17.441 26.671 1.00 0.00 O ATOM 0 H SER A 13 35.772 18.447 24.261 1.00 0.00 H new ATOM 0 HA SER A 13 33.627 16.753 25.048 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.692 19.232 26.444 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.748 17.947 27.172 1.00 0.00 H new ATOM 0 HG SER A 13 36.397 17.770 26.094 1.00 0.00 H new