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= 1.08 K(o=2,f=0.75) USER MOD Set 1.2: A 6 THR OG1 : rot 180:sc= 0.93 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 CYS SG : rot 64:sc= 0.146 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 68:sc= 1.33 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 48.355 23.408 27.300 1.00 0.00 N ATOM 23 CA ASN A 3 48.488 21.971 27.019 1.00 0.00 C ATOM 24 C ASN A 3 47.633 21.629 25.786 1.00 0.00 C ATOM 25 O ASN A 3 46.411 21.486 25.892 1.00 0.00 O ATOM 26 CB ASN A 3 48.113 21.161 28.272 1.00 0.00 C ATOM 27 CG ASN A 3 48.636 19.735 28.169 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.822 19.512 27.986 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.792 18.737 28.267 1.00 0.00 N ATOM 0 HA ASN A 3 49.519 21.706 26.782 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.526 21.642 29.159 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.030 21.148 28.392 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.127 17.777 28.190 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.800 18.921 28.420 1.00 0.00 H new ATOM 36 N LEU A 4 48.268 21.537 24.611 1.00 0.00 N ATOM 37 CA LEU A 4 47.642 21.281 23.311 1.00 0.00 C ATOM 38 C LEU A 4 46.535 20.207 23.274 1.00 0.00 C ATOM 39 O LEU A 4 45.427 20.513 22.825 1.00 0.00 O ATOM 40 CB LEU A 4 48.743 21.013 22.265 1.00 0.00 C ATOM 41 CG LEU A 4 48.352 21.394 20.815 1.00 0.00 C ATOM 42 CD1 LEU A 4 48.218 22.912 20.640 1.00 0.00 C ATOM 43 CD2 LEU A 4 49.437 20.914 19.850 1.00 0.00 C ATOM 0 H LEU A 4 49.280 21.644 24.539 1.00 0.00 H new ATOM 0 HA LEU A 4 47.089 22.189 23.070 1.00 0.00 H new ATOM 0 HB2 LEU A 4 49.637 21.569 22.546 1.00 0.00 H new ATOM 0 HB3 LEU A 4 49.004 19.955 22.292 1.00 0.00 H new ATOM 0 HG LEU A 4 47.392 20.922 20.606 1.00 0.00 H new ATOM 0 HD11 LEU A 4 47.943 23.137 19.609 1.00 0.00 H new ATOM 0 HD12 LEU A 4 47.447 23.289 21.312 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.169 23.391 20.874 1.00 0.00 H new ATOM 0 HD21 LEU A 4 49.161 21.182 18.830 1.00 0.00 H new ATOM 0 HD22 LEU A 4 50.386 21.386 20.106 1.00 0.00 H new ATOM 0 HD23 LEU A 4 49.538 19.831 19.926 1.00 0.00 H new ATOM 55 N SER A 5 46.785 19.003 23.813 1.00 0.00 N ATOM 56 CA SER A 5 45.751 17.953 23.876 1.00 0.00 C ATOM 57 C SER A 5 44.517 18.389 24.672 1.00 0.00 C ATOM 58 O SER A 5 43.401 18.203 24.200 1.00 0.00 O ATOM 59 CB SER A 5 46.309 16.637 24.433 1.00 0.00 C ATOM 60 OG SER A 5 46.893 16.818 25.711 1.00 0.00 O ATOM 0 H SER A 5 47.685 18.732 24.209 1.00 0.00 H new ATOM 0 HA SER A 5 45.434 17.783 22.847 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.508 15.901 24.499 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.054 16.237 23.745 1.00 0.00 H new ATOM 0 HG SER A 5 47.237 15.961 26.038 1.00 0.00 H new ATOM 66 N THR A 6 44.696 19.034 25.828 1.00 0.00 N ATOM 67 CA THR A 6 43.579 19.547 26.645 1.00 0.00 C ATOM 68 C THR A 6 42.858 20.706 25.933 1.00 0.00 C ATOM 69 O THR A 6 41.644 20.827 26.073 1.00 0.00 O ATOM 70 CB THR A 6 44.018 19.985 28.052 1.00 0.00 C ATOM 71 OG1 THR A 6 44.996 19.119 28.584 1.00 0.00 O ATOM 72 CG2 THR A 6 42.849 19.963 29.033 1.00 0.00 C ATOM 0 H THR A 6 45.616 19.218 26.228 1.00 0.00 H new ATOM 0 HA THR A 6 42.886 18.714 26.767 1.00 0.00 H new ATOM 0 HB THR A 6 44.414 20.994 27.936 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.254 19.427 29.478 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.194 20.278 30.018 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.071 20.643 28.687 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.446 18.952 29.096 1.00 0.00 H new ATOM 80 N CYS A 7 43.561 21.535 25.144 1.00 0.00 N ATOM 81 CA CYS A 7 42.929 22.632 24.379 1.00 0.00 C ATOM 82 C CYS A 7 41.949 22.019 23.358 1.00 0.00 C ATOM 83 O CYS A 7 40.790 22.427 23.305 1.00 0.00 O ATOM 84 CB CYS A 7 44.003 23.513 23.714 1.00 0.00 C ATOM 85 SG CYS A 7 45.084 24.411 24.881 1.00 0.00 S ATOM 0 H CYS A 7 44.571 21.469 25.016 1.00 0.00 H new ATOM 0 HA CYS A 7 42.365 23.286 25.044 1.00 0.00 H new ATOM 0 HB2 CYS A 7 44.624 22.885 23.075 1.00 0.00 H new ATOM 0 HB3 CYS A 7 43.509 24.238 23.066 1.00 0.00 H new ATOM 0 HG CYS A 7 45.778 23.558 25.574 1.00 0.00 H new ATOM 90 N VAL A 8 42.399 20.992 22.610 1.00 0.00 N ATOM 91 CA VAL A 8 41.541 20.273 21.638 1.00 0.00 C ATOM 92 C VAL A 8 40.430 19.532 22.393 1.00 0.00 C ATOM 93 O VAL A 8 39.284 19.614 21.962 1.00 0.00 O ATOM 94 CB VAL A 8 42.367 19.317 20.763 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.478 18.545 19.776 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.405 20.081 19.924 1.00 0.00 C ATOM 0 H VAL A 8 43.355 20.638 22.658 1.00 0.00 H new ATOM 0 HA VAL A 8 41.084 20.997 20.963 1.00 0.00 H new ATOM 0 HB VAL A 8 42.858 18.630 21.452 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.096 17.879 19.174 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.745 17.958 20.329 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.962 19.249 19.124 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.972 19.376 19.317 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.895 20.792 19.274 1.00 0.00 H new ATOM 0 HG23 VAL A 8 44.084 20.618 20.586 1.00 0.00 H new ATOM 106 N LEU A 9 40.726 18.928 23.559 1.00 0.00 N ATOM 107 CA LEU A 9 39.744 18.235 24.398 1.00 0.00 C ATOM 108 C LEU A 9 38.629 19.201 24.817 1.00 0.00 C ATOM 109 O LEU A 9 37.476 18.790 24.856 1.00 0.00 O ATOM 110 CB LEU A 9 40.441 17.614 25.620 1.00 0.00 C ATOM 111 CG LEU A 9 39.550 16.675 26.474 1.00 0.00 C ATOM 112 CD1 LEU A 9 39.275 15.349 25.759 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.255 16.380 27.799 1.00 0.00 C ATOM 0 H LEU A 9 41.670 18.910 23.946 1.00 0.00 H new ATOM 0 HA LEU A 9 39.286 17.428 23.826 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.311 17.053 25.278 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.811 18.418 26.257 1.00 0.00 H new ATOM 0 HG LEU A 9 38.598 17.179 26.642 1.00 0.00 H new ATOM 0 HD11 LEU A 9 38.648 14.719 26.390 1.00 0.00 H new ATOM 0 HD12 LEU A 9 38.763 15.543 24.816 1.00 0.00 H new ATOM 0 HD13 LEU A 9 40.218 14.840 25.561 1.00 0.00 H new ATOM 0 HD21 LEU A 9 39.633 15.720 28.403 1.00 0.00 H new ATOM 0 HD22 LEU A 9 41.212 15.897 27.602 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.424 17.313 28.337 1.00 0.00 H new ATOM 125 N GLY A 10 38.937 20.475 25.082 1.00 0.00 N ATOM 126 CA GLY A 10 37.958 21.498 25.469 1.00 0.00 C ATOM 127 C GLY A 10 36.991 21.757 24.307 1.00 0.00 C ATOM 128 O GLY A 10 35.793 21.900 24.524 1.00 0.00 O ATOM 0 H GLY A 10 39.891 20.831 25.033 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.404 21.170 26.349 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.471 22.421 25.740 1.00 0.00 H new ATOM 132 N LYS A 11 37.482 21.808 23.058 1.00 0.00 N ATOM 133 CA LYS A 11 36.645 21.991 21.867 1.00 0.00 C ATOM 134 C LYS A 11 35.819 20.707 21.661 1.00 0.00 C ATOM 135 O LYS A 11 34.602 20.788 21.512 1.00 0.00 O ATOM 136 CB LYS A 11 37.482 22.341 20.625 1.00 0.00 C ATOM 137 CG LYS A 11 38.354 23.603 20.763 1.00 0.00 C ATOM 138 CD LYS A 11 37.595 24.947 20.778 1.00 0.00 C ATOM 139 CE LYS A 11 38.656 26.055 20.908 1.00 0.00 C ATOM 140 NZ LYS A 11 38.117 27.437 20.875 1.00 0.00 N ATOM 0 H LYS A 11 38.476 21.723 22.848 1.00 0.00 H new ATOM 0 HA LYS A 11 35.975 22.837 22.017 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.128 21.495 20.390 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.809 22.473 19.777 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.932 23.523 21.684 1.00 0.00 H new ATOM 0 HG3 LYS A 11 39.068 23.620 19.940 1.00 0.00 H new ATOM 0 HD2 LYS A 11 37.014 25.073 19.864 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.892 24.985 21.610 1.00 0.00 H new ATOM 0 HE2 LYS A 11 39.197 25.913 21.843 1.00 0.00 H new ATOM 0 HE3 LYS A 11 39.380 25.943 20.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 38.899 28.117 20.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 37.625 27.596 19.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 37.449 27.568 21.661 1.00 0.00 H new ATOM 154 N LEU A 12 36.445 19.529 21.729 1.00 0.00 N ATOM 155 CA LEU A 12 35.780 18.219 21.598 1.00 0.00 C ATOM 156 C LEU A 12 34.703 18.036 22.691 1.00 0.00 C ATOM 157 O LEU A 12 33.668 17.451 22.397 1.00 0.00 O ATOM 158 CB LEU A 12 36.792 17.082 21.654 1.00 0.00 C ATOM 159 CG LEU A 12 37.674 16.929 20.398 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.756 15.874 20.660 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.870 16.472 19.176 1.00 0.00 C ATOM 0 H LEU A 12 37.451 19.452 21.880 1.00 0.00 H new ATOM 0 HA LEU A 12 35.291 18.192 20.624 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.440 17.235 22.517 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.256 16.147 21.819 1.00 0.00 H new ATOM 0 HG LEU A 12 38.106 17.908 20.191 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.380 15.765 19.773 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.373 16.187 21.502 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.284 14.919 20.892 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.535 16.379 18.317 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.409 15.507 19.384 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.094 17.205 18.956 1.00 0.00 H new ATOM 173 N SER A 13 34.899 18.565 23.900 1.00 0.00 N ATOM 174 CA SER A 13 33.926 18.501 25.014 1.00 0.00 C ATOM 175 C SER A 13 32.695 19.339 24.616 1.00 0.00 C ATOM 176 O SER A 13 31.580 18.897 24.877 1.00 0.00 O ATOM 177 CB SER A 13 34.525 19.027 26.318 1.00 0.00 C ATOM 178 OG SER A 13 35.605 18.206 26.709 1.00 0.00 O ATOM 0 H SER A 13 35.754 19.063 24.147 1.00 0.00 H new ATOM 0 HA SER A 13 33.646 17.462 25.190 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.865 20.054 26.185 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.765 19.042 27.099 1.00 0.00 H new ATOM 0 HG SER A 13 36.344 18.313 26.074 1.00 0.00 H new