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= 0.707 X(o=1.3,f=1.3) USER MOD Set 1.2: A 6 THR OG1 : rot -170:sc= 0.635 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 62:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 46.174 26.090 24.905 1.00 0.00 N ATOM 23 CA ASN A 3 47.057 24.898 24.928 1.00 0.00 C ATOM 24 C ASN A 3 46.438 23.757 24.100 1.00 0.00 C ATOM 25 O ASN A 3 45.317 23.356 24.390 1.00 0.00 O ATOM 26 CB ASN A 3 47.300 24.465 26.375 1.00 0.00 C ATOM 27 CG ASN A 3 48.119 23.183 26.427 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.163 23.065 25.809 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.638 22.151 27.082 1.00 0.00 N ATOM 0 HA ASN A 3 48.017 25.151 24.478 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.821 25.257 26.913 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.345 24.312 26.879 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.137 21.262 27.070 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.765 22.239 27.602 1.00 0.00 H new ATOM 36 N LEU A 4 47.168 23.229 23.112 1.00 0.00 N ATOM 37 CA LEU A 4 46.771 22.170 22.166 1.00 0.00 C ATOM 38 C LEU A 4 45.789 21.106 22.682 1.00 0.00 C ATOM 39 O LEU A 4 44.606 21.166 22.342 1.00 0.00 O ATOM 40 CB LEU A 4 48.008 21.553 21.487 1.00 0.00 C ATOM 41 CG LEU A 4 48.844 22.519 20.626 1.00 0.00 C ATOM 42 CD1 LEU A 4 50.039 21.772 20.037 1.00 0.00 C ATOM 43 CD2 LEU A 4 48.045 23.118 19.465 1.00 0.00 C ATOM 0 H LEU A 4 48.120 23.550 22.936 1.00 0.00 H new ATOM 0 HA LEU A 4 46.169 22.690 21.421 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.652 21.132 22.259 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.680 20.725 20.859 1.00 0.00 H new ATOM 0 HG LEU A 4 49.160 23.331 21.281 1.00 0.00 H new ATOM 0 HD11 LEU A 4 50.631 22.455 19.428 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.656 21.379 20.845 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.684 20.948 19.418 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.684 23.791 18.893 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.689 22.317 18.817 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.193 23.673 19.858 1.00 0.00 H new ATOM 55 N SER A 5 46.230 20.124 23.485 1.00 0.00 N ATOM 56 CA SER A 5 45.330 19.053 23.953 1.00 0.00 C ATOM 57 C SER A 5 44.138 19.575 24.763 1.00 0.00 C ATOM 58 O SER A 5 43.022 19.077 24.609 1.00 0.00 O ATOM 59 CB SER A 5 46.071 17.941 24.704 1.00 0.00 C ATOM 60 OG SER A 5 46.587 18.355 25.955 1.00 0.00 O ATOM 0 H SER A 5 47.190 20.048 23.821 1.00 0.00 H new ATOM 0 HA SER A 5 44.921 18.611 23.045 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.392 17.103 24.859 1.00 0.00 H new ATOM 0 HB3 SER A 5 46.890 17.577 24.084 1.00 0.00 H new ATOM 0 HG SER A 5 47.046 17.603 26.385 1.00 0.00 H new ATOM 66 N THR A 6 44.333 20.619 25.575 1.00 0.00 N ATOM 67 CA THR A 6 43.257 21.254 26.356 1.00 0.00 C ATOM 68 C THR A 6 42.228 21.903 25.420 1.00 0.00 C ATOM 69 O THR A 6 41.034 21.831 25.699 1.00 0.00 O ATOM 70 CB THR A 6 43.817 22.272 27.363 1.00 0.00 C ATOM 71 OG1 THR A 6 44.944 21.739 28.033 1.00 0.00 O ATOM 72 CG2 THR A 6 42.798 22.615 28.453 1.00 0.00 C ATOM 0 H THR A 6 45.246 21.053 25.712 1.00 0.00 H new ATOM 0 HA THR A 6 42.753 20.477 26.932 1.00 0.00 H new ATOM 0 HB THR A 6 44.072 23.160 26.785 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.192 22.328 28.776 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.233 23.337 29.144 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.906 23.043 27.995 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.528 21.710 28.997 1.00 0.00 H new ATOM 80 N CYS A 7 42.662 22.521 24.310 1.00 0.00 N ATOM 81 CA CYS A 7 41.774 23.128 23.313 1.00 0.00 C ATOM 82 C CYS A 7 40.925 22.029 22.666 1.00 0.00 C ATOM 83 O CYS A 7 39.716 22.216 22.536 1.00 0.00 O ATOM 84 CB CYS A 7 42.571 23.868 22.237 1.00 0.00 C ATOM 85 SG CYS A 7 43.371 25.382 22.793 1.00 0.00 S ATOM 0 H CYS A 7 43.651 22.613 24.080 1.00 0.00 H new ATOM 0 HA CYS A 7 41.133 23.854 23.813 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.333 23.195 21.843 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.902 24.110 21.412 1.00 0.00 H new ATOM 0 HG CYS A 7 44.017 25.921 21.802 1.00 0.00 H new ATOM 90 N VAL A 8 41.525 20.882 22.303 1.00 0.00 N ATOM 91 CA VAL A 8 40.791 19.745 21.720 1.00 0.00 C ATOM 92 C VAL A 8 39.776 19.238 22.746 1.00 0.00 C ATOM 93 O VAL A 8 38.616 19.065 22.390 1.00 0.00 O ATOM 94 CB VAL A 8 41.731 18.622 21.242 1.00 0.00 C ATOM 95 CG1 VAL A 8 40.943 17.437 20.672 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.657 19.131 20.128 1.00 0.00 C ATOM 0 H VAL A 8 42.526 20.717 22.405 1.00 0.00 H new ATOM 0 HA VAL A 8 40.266 20.086 20.828 1.00 0.00 H new ATOM 0 HB VAL A 8 42.307 18.304 22.111 1.00 0.00 H new ATOM 0 HG11 VAL A 8 41.637 16.663 20.344 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.286 17.033 21.442 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.345 17.772 19.824 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.313 18.324 19.803 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.057 19.473 19.284 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.258 19.958 20.504 1.00 0.00 H new ATOM 106 N LEU A 9 40.154 19.071 24.025 1.00 0.00 N ATOM 107 CA LEU A 9 39.247 18.645 25.113 1.00 0.00 C ATOM 108 C LEU A 9 38.080 19.642 25.293 1.00 0.00 C ATOM 109 O LEU A 9 36.929 19.217 25.457 1.00 0.00 O ATOM 110 CB LEU A 9 40.069 18.444 26.389 1.00 0.00 C ATOM 111 CG LEU A 9 39.283 17.851 27.568 1.00 0.00 C ATOM 112 CD1 LEU A 9 38.740 16.450 27.268 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.211 17.745 28.781 1.00 0.00 C ATOM 0 H LEU A 9 41.111 19.230 24.340 1.00 0.00 H new ATOM 0 HA LEU A 9 38.779 17.694 24.859 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.911 17.789 26.164 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.485 19.405 26.693 1.00 0.00 H new ATOM 0 HG LEU A 9 38.438 18.513 27.757 1.00 0.00 H new ATOM 0 HD11 LEU A 9 38.193 16.078 28.135 1.00 0.00 H new ATOM 0 HD12 LEU A 9 38.071 16.495 26.409 1.00 0.00 H new ATOM 0 HD13 LEU A 9 39.569 15.778 27.047 1.00 0.00 H new ATOM 0 HD21 LEU A 9 39.662 17.325 29.624 1.00 0.00 H new ATOM 0 HD22 LEU A 9 41.054 17.098 28.539 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.579 18.736 29.046 1.00 0.00 H new ATOM 125 N GLY A 10 38.346 20.949 25.150 1.00 0.00 N ATOM 126 CA GLY A 10 37.343 22.009 25.241 1.00 0.00 C ATOM 127 C GLY A 10 36.371 21.926 24.047 1.00 0.00 C ATOM 128 O GLY A 10 35.159 21.856 24.260 1.00 0.00 O ATOM 0 H GLY A 10 39.285 21.301 24.964 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.790 21.918 26.176 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.833 22.983 25.254 1.00 0.00 H new ATOM 132 N LYS A 11 36.894 21.842 22.805 1.00 0.00 N ATOM 133 CA LYS A 11 36.116 21.692 21.567 1.00 0.00 C ATOM 134 C LYS A 11 35.272 20.420 21.639 1.00 0.00 C ATOM 135 O LYS A 11 34.090 20.469 21.322 1.00 0.00 O ATOM 136 CB LYS A 11 37.056 21.646 20.345 1.00 0.00 C ATOM 137 CG LYS A 11 37.725 22.984 19.988 1.00 0.00 C ATOM 138 CD LYS A 11 36.795 24.034 19.366 1.00 0.00 C ATOM 139 CE LYS A 11 36.199 23.654 18.003 1.00 0.00 C ATOM 140 NZ LYS A 11 37.209 23.537 16.917 1.00 0.00 N ATOM 0 H LYS A 11 37.899 21.878 22.636 1.00 0.00 H new ATOM 0 HA LYS A 11 35.454 22.551 21.457 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.835 20.906 20.532 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.488 21.299 19.482 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.167 23.403 20.892 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.543 22.789 19.294 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.978 24.229 20.060 1.00 0.00 H new ATOM 0 HD3 LYS A 11 37.349 24.966 19.255 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.672 22.705 18.100 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.459 24.402 17.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.735 23.279 16.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 37.697 24.448 16.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 37.903 22.803 17.166 1.00 0.00 H new ATOM 154 N LEU A 12 35.842 19.311 22.116 1.00 0.00 N ATOM 155 CA LEU A 12 35.176 18.026 22.311 1.00 0.00 C ATOM 156 C LEU A 12 34.026 18.154 23.316 1.00 0.00 C ATOM 157 O LEU A 12 32.958 17.600 23.087 1.00 0.00 O ATOM 158 CB LEU A 12 36.227 16.985 22.751 1.00 0.00 C ATOM 159 CG LEU A 12 35.700 15.553 22.965 1.00 0.00 C ATOM 160 CD1 LEU A 12 35.150 14.946 21.674 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.849 14.675 23.462 1.00 0.00 C ATOM 0 H LEU A 12 36.825 19.286 22.388 1.00 0.00 H new ATOM 0 HA LEU A 12 34.728 17.691 21.375 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.017 16.953 22.000 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.684 17.327 23.680 1.00 0.00 H new ATOM 0 HG LEU A 12 34.889 15.599 23.692 1.00 0.00 H new ATOM 0 HD11 LEU A 12 34.789 13.936 21.871 1.00 0.00 H new ATOM 0 HD12 LEU A 12 34.328 15.559 21.305 1.00 0.00 H new ATOM 0 HD13 LEU A 12 35.940 14.909 20.924 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.489 13.658 23.618 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.648 14.668 22.721 1.00 0.00 H new ATOM 0 HD23 LEU A 12 37.230 15.073 24.403 1.00 0.00 H new ATOM 173 N SER A 13 34.218 18.912 24.399 1.00 0.00 N ATOM 174 CA SER A 13 33.181 19.175 25.412 1.00 0.00 C ATOM 175 C SER A 13 32.032 19.966 24.776 1.00 0.00 C ATOM 176 O SER A 13 30.869 19.602 24.929 1.00 0.00 O ATOM 177 CB SER A 13 33.749 19.918 26.626 1.00 0.00 C ATOM 178 OG SER A 13 34.807 19.183 27.213 1.00 0.00 O ATOM 0 H SER A 13 35.107 19.368 24.603 1.00 0.00 H new ATOM 0 HA SER A 13 32.803 18.218 25.773 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.108 20.901 26.322 1.00 0.00 H new ATOM 0 HB3 SER A 13 32.961 20.080 27.361 1.00 0.00 H new ATOM 0 HG SER A 13 35.534 19.082 26.564 1.00 0.00 H new