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= 0.793 K(o=1.5,f=0.81) USER MOD Set 1.2: A 6 THR OG1 : rot 180:sc= 0.698 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 CYS SG : rot 48:sc= 0.274 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 74:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 46.469 25.501 27.648 1.00 0.00 N ATOM 23 CA ASN A 3 47.082 24.177 27.385 1.00 0.00 C ATOM 24 C ASN A 3 46.316 23.518 26.224 1.00 0.00 C ATOM 25 O ASN A 3 45.276 22.897 26.442 1.00 0.00 O ATOM 26 CB ASN A 3 47.053 23.377 28.685 1.00 0.00 C ATOM 27 CG ASN A 3 47.954 22.162 28.607 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.171 22.289 28.590 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.412 20.967 28.559 1.00 0.00 N ATOM 0 HA ASN A 3 48.125 24.243 27.077 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.368 24.013 29.512 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.031 23.061 28.897 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.006 20.139 28.507 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.397 20.866 28.573 1.00 0.00 H new ATOM 36 N LEU A 4 46.793 23.737 24.992 1.00 0.00 N ATOM 37 CA LEU A 4 46.270 23.232 23.706 1.00 0.00 C ATOM 38 C LEU A 4 45.516 21.899 23.746 1.00 0.00 C ATOM 39 O LEU A 4 44.344 21.864 23.363 1.00 0.00 O ATOM 40 CB LEU A 4 47.343 23.231 22.605 1.00 0.00 C ATOM 41 CG LEU A 4 48.095 24.550 22.358 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.029 24.379 21.159 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.158 25.722 22.063 1.00 0.00 C ATOM 0 H LEU A 4 47.620 24.317 24.852 1.00 0.00 H new ATOM 0 HA LEU A 4 45.499 23.961 23.457 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.077 22.464 22.849 1.00 0.00 H new ATOM 0 HB3 LEU A 4 46.868 22.932 21.670 1.00 0.00 H new ATOM 0 HG LEU A 4 48.644 24.777 23.272 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.565 25.311 20.979 1.00 0.00 H new ATOM 0 HD12 LEU A 4 49.745 23.583 21.366 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.444 24.121 20.276 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.746 26.625 21.897 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.571 25.503 21.171 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.489 25.875 22.910 1.00 0.00 H new ATOM 55 N SER A 5 46.158 20.810 24.175 1.00 0.00 N ATOM 56 CA SER A 5 45.558 19.459 24.213 1.00 0.00 C ATOM 57 C SER A 5 44.265 19.445 25.030 1.00 0.00 C ATOM 58 O SER A 5 43.262 18.910 24.559 1.00 0.00 O ATOM 59 CB SER A 5 46.551 18.440 24.776 1.00 0.00 C ATOM 60 OG SER A 5 47.048 18.854 26.036 1.00 0.00 O ATOM 0 H SER A 5 47.121 20.834 24.511 1.00 0.00 H new ATOM 0 HA SER A 5 45.313 19.180 23.188 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.064 17.470 24.875 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.379 18.312 24.079 1.00 0.00 H new ATOM 0 HG SER A 5 47.679 18.185 26.375 1.00 0.00 H new ATOM 66 N THR A 6 44.249 20.087 26.206 1.00 0.00 N ATOM 67 CA THR A 6 43.069 20.202 27.075 1.00 0.00 C ATOM 68 C THR A 6 41.963 20.991 26.376 1.00 0.00 C ATOM 69 O THR A 6 40.795 20.633 26.508 1.00 0.00 O ATOM 70 CB THR A 6 43.413 20.846 28.435 1.00 0.00 C ATOM 71 OG1 THR A 6 44.611 20.294 28.938 1.00 0.00 O ATOM 72 CG2 THR A 6 42.334 20.578 29.481 1.00 0.00 C ATOM 0 H THR A 6 45.073 20.551 26.588 1.00 0.00 H new ATOM 0 HA THR A 6 42.712 19.191 27.273 1.00 0.00 H new ATOM 0 HB THR A 6 43.501 21.918 28.260 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.825 20.708 29.800 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.616 21.049 30.423 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.385 20.991 29.139 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.230 19.503 29.629 1.00 0.00 H new ATOM 80 N CYS A 7 42.301 22.041 25.613 1.00 0.00 N ATOM 81 CA CYS A 7 41.314 22.827 24.865 1.00 0.00 C ATOM 82 C CYS A 7 40.595 21.937 23.829 1.00 0.00 C ATOM 83 O CYS A 7 39.367 21.973 23.733 1.00 0.00 O ATOM 84 CB CYS A 7 41.967 24.028 24.160 1.00 0.00 C ATOM 85 SG CYS A 7 43.034 25.084 25.170 1.00 0.00 S ATOM 0 H CYS A 7 43.261 22.366 25.499 1.00 0.00 H new ATOM 0 HA CYS A 7 40.585 23.210 25.580 1.00 0.00 H new ATOM 0 HB2 CYS A 7 42.555 23.652 23.323 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.175 24.648 23.740 1.00 0.00 H new ATOM 0 HG CYS A 7 43.863 24.344 25.846 1.00 0.00 H new ATOM 90 N VAL A 8 41.363 21.123 23.082 1.00 0.00 N ATOM 91 CA VAL A 8 40.831 20.183 22.077 1.00 0.00 C ATOM 92 C VAL A 8 39.968 19.124 22.782 1.00 0.00 C ATOM 93 O VAL A 8 38.838 18.912 22.349 1.00 0.00 O ATOM 94 CB VAL A 8 41.949 19.527 21.261 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.408 18.483 20.273 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.699 20.580 20.439 1.00 0.00 C ATOM 0 H VAL A 8 42.380 21.099 23.159 1.00 0.00 H new ATOM 0 HA VAL A 8 40.216 20.741 21.371 1.00 0.00 H new ATOM 0 HB VAL A 8 42.608 19.042 21.981 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.237 18.045 19.717 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.885 17.700 20.822 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.718 18.962 19.578 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.490 20.098 19.865 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.005 21.072 19.758 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.136 21.320 21.109 1.00 0.00 H new ATOM 106 N LEU A 9 40.427 18.503 23.885 1.00 0.00 N ATOM 107 CA LEU A 9 39.633 17.515 24.650 1.00 0.00 C ATOM 108 C LEU A 9 38.327 18.150 25.156 1.00 0.00 C ATOM 109 O LEU A 9 37.257 17.532 25.068 1.00 0.00 O ATOM 110 CB LEU A 9 40.476 16.985 25.836 1.00 0.00 C ATOM 111 CG LEU A 9 41.633 16.064 25.420 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.564 15.861 26.605 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.131 14.700 24.965 1.00 0.00 C ATOM 0 H LEU A 9 41.356 18.669 24.272 1.00 0.00 H new ATOM 0 HA LEU A 9 39.372 16.682 23.997 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.881 17.833 26.388 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.822 16.443 26.519 1.00 0.00 H new ATOM 0 HG LEU A 9 42.154 16.539 24.589 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.387 15.208 26.314 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.961 16.824 26.925 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.012 15.405 27.427 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.979 14.077 24.679 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.588 14.222 25.780 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.467 14.824 24.110 1.00 0.00 H new ATOM 125 N GLY A 10 38.380 19.418 25.588 1.00 0.00 N ATOM 126 CA GLY A 10 37.209 20.170 26.030 1.00 0.00 C ATOM 127 C GLY A 10 36.244 20.394 24.875 1.00 0.00 C ATOM 128 O GLY A 10 35.055 20.114 25.014 1.00 0.00 O ATOM 0 H GLY A 10 39.248 19.951 25.639 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.705 19.630 26.831 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.521 21.130 26.440 1.00 0.00 H new ATOM 132 N LYS A 11 36.735 20.765 23.677 1.00 0.00 N ATOM 133 CA LYS A 11 35.912 20.970 22.471 1.00 0.00 C ATOM 134 C LYS A 11 35.262 19.658 22.061 1.00 0.00 C ATOM 135 O LYS A 11 34.057 19.659 21.835 1.00 0.00 O ATOM 136 CB LYS A 11 36.743 21.579 21.332 1.00 0.00 C ATOM 137 CG LYS A 11 36.558 23.095 21.228 1.00 0.00 C ATOM 138 CD LYS A 11 35.194 23.434 20.622 1.00 0.00 C ATOM 139 CE LYS A 11 34.937 24.940 20.660 1.00 0.00 C ATOM 140 NZ LYS A 11 33.573 25.227 20.180 1.00 0.00 N ATOM 0 H LYS A 11 37.728 20.933 23.518 1.00 0.00 H new ATOM 0 HA LYS A 11 35.120 21.684 22.699 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.797 21.354 21.493 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.458 21.114 20.388 1.00 0.00 H new ATOM 0 HG2 LYS A 11 36.644 23.545 22.217 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.351 23.522 20.613 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.152 23.080 19.592 1.00 0.00 H new ATOM 0 HD3 LYS A 11 34.409 22.914 21.170 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.061 25.314 21.677 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.667 25.458 20.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 33.404 26.253 20.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 33.470 24.886 19.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 32.882 24.745 20.790 1.00 0.00 H new ATOM 154 N LEU A 12 35.996 18.540 22.014 1.00 0.00 N ATOM 155 CA LEU A 12 35.426 17.226 21.683 1.00 0.00 C ATOM 156 C LEU A 12 34.285 16.899 22.670 1.00 0.00 C ATOM 157 O LEU A 12 33.216 16.463 22.250 1.00 0.00 O ATOM 158 CB LEU A 12 36.501 16.129 21.707 1.00 0.00 C ATOM 159 CG LEU A 12 37.583 16.255 20.625 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.677 15.212 20.871 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.032 16.052 19.207 1.00 0.00 C ATOM 0 H LEU A 12 36.998 18.519 22.203 1.00 0.00 H new ATOM 0 HA LEU A 12 35.025 17.263 20.670 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.984 16.136 22.684 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.012 15.161 21.600 1.00 0.00 H new ATOM 0 HG LEU A 12 37.978 17.269 20.691 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.445 15.302 20.103 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.124 15.378 21.851 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.242 14.213 20.834 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.842 16.152 18.484 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.594 15.057 19.126 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.268 16.802 19.003 1.00 0.00 H new ATOM 173 N SER A 13 34.477 17.162 23.970 1.00 0.00 N ATOM 174 CA SER A 13 33.458 16.947 25.020 1.00 0.00 C ATOM 175 C SER A 13 32.242 17.884 24.810 1.00 0.00 C ATOM 176 O SER A 13 31.099 17.476 25.019 1.00 0.00 O ATOM 177 CB SER A 13 34.084 17.187 26.402 1.00 0.00 C ATOM 178 OG SER A 13 35.246 16.400 26.588 1.00 0.00 O ATOM 0 H SER A 13 35.355 17.535 24.332 1.00 0.00 H new ATOM 0 HA SER A 13 33.104 15.918 24.958 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.336 18.242 26.510 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.356 16.952 27.178 1.00 0.00 H new ATOM 0 HG SER A 13 35.982 16.773 26.060 1.00 0.00 H new