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= 0.571 X(o=1.1,f=1.1) USER MOD Set 1.2: A 6 THR OG1 : rot -170:sc= 0.521 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 CYS SG : rot 57:sc= 0.564 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 59:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 46.198 25.965 26.142 1.00 0.00 N ATOM 23 CA ASN A 3 47.131 24.836 26.141 1.00 0.00 C ATOM 24 C ASN A 3 46.710 23.815 25.070 1.00 0.00 C ATOM 25 O ASN A 3 45.541 23.441 25.045 1.00 0.00 O ATOM 26 CB ASN A 3 47.168 24.224 27.553 1.00 0.00 C ATOM 27 CG ASN A 3 47.996 22.953 27.563 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.081 22.895 27.006 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.481 21.879 28.123 1.00 0.00 N ATOM 0 HA ASN A 3 48.139 25.166 25.889 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.588 24.943 28.256 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.154 24.006 27.887 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.989 20.995 28.093 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.574 21.931 28.588 1.00 0.00 H new ATOM 36 N LEU A 4 47.649 23.328 24.254 1.00 0.00 N ATOM 37 CA LEU A 4 47.472 22.386 23.156 1.00 0.00 C ATOM 38 C LEU A 4 46.366 21.330 23.327 1.00 0.00 C ATOM 39 O LEU A 4 45.333 21.458 22.678 1.00 0.00 O ATOM 40 CB LEU A 4 48.841 21.744 22.836 1.00 0.00 C ATOM 41 CG LEU A 4 48.874 20.771 21.628 1.00 0.00 C ATOM 42 CD1 LEU A 4 48.525 21.479 20.318 1.00 0.00 C ATOM 43 CD2 LEU A 4 50.259 20.137 21.488 1.00 0.00 C ATOM 0 H LEU A 4 48.625 23.606 24.355 1.00 0.00 H new ATOM 0 HA LEU A 4 47.102 22.970 22.313 1.00 0.00 H new ATOM 0 HB2 LEU A 4 49.560 22.543 22.653 1.00 0.00 H new ATOM 0 HB3 LEU A 4 49.182 21.205 23.720 1.00 0.00 H new ATOM 0 HG LEU A 4 48.127 20.001 21.821 1.00 0.00 H new ATOM 0 HD11 LEU A 4 48.559 20.763 19.497 1.00 0.00 H new ATOM 0 HD12 LEU A 4 47.523 21.902 20.389 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.244 22.277 20.133 1.00 0.00 H new ATOM 0 HD21 LEU A 4 50.264 19.458 20.636 1.00 0.00 H new ATOM 0 HD22 LEU A 4 51.003 20.918 21.333 1.00 0.00 H new ATOM 0 HD23 LEU A 4 50.499 19.583 22.395 1.00 0.00 H new ATOM 55 N SER A 5 46.570 20.272 24.117 1.00 0.00 N ATOM 56 CA SER A 5 45.572 19.214 24.319 1.00 0.00 C ATOM 57 C SER A 5 44.267 19.715 24.936 1.00 0.00 C ATOM 58 O SER A 5 43.192 19.348 24.452 1.00 0.00 O ATOM 59 CB SER A 5 46.148 18.069 25.161 1.00 0.00 C ATOM 60 OG SER A 5 46.655 18.538 26.406 1.00 0.00 O ATOM 0 H SER A 5 47.435 20.123 24.637 1.00 0.00 H new ATOM 0 HA SER A 5 45.326 18.845 23.323 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.374 17.323 25.341 1.00 0.00 H new ATOM 0 HB3 SER A 5 46.945 17.574 24.606 1.00 0.00 H new ATOM 0 HG SER A 5 47.013 17.783 26.919 1.00 0.00 H new ATOM 66 N THR A 6 44.366 20.653 25.893 1.00 0.00 N ATOM 67 CA THR A 6 43.204 21.286 26.542 1.00 0.00 C ATOM 68 C THR A 6 42.304 22.033 25.550 1.00 0.00 C ATOM 69 O THR A 6 41.089 21.975 25.672 1.00 0.00 O ATOM 70 CB THR A 6 43.647 22.236 27.667 1.00 0.00 C ATOM 71 OG1 THR A 6 44.616 21.620 28.481 1.00 0.00 O ATOM 72 CG2 THR A 6 42.507 22.614 28.607 1.00 0.00 C ATOM 0 H THR A 6 45.261 20.996 26.241 1.00 0.00 H new ATOM 0 HA THR A 6 42.615 20.474 26.969 1.00 0.00 H new ATOM 0 HB THR A 6 44.028 23.122 27.159 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.771 22.170 29.277 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.880 23.286 29.380 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.720 23.113 28.042 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.105 21.714 29.072 1.00 0.00 H new ATOM 80 N CYS A 7 42.850 22.700 24.531 1.00 0.00 N ATOM 81 CA CYS A 7 42.073 23.397 23.491 1.00 0.00 C ATOM 82 C CYS A 7 41.242 22.399 22.663 1.00 0.00 C ATOM 83 O CYS A 7 40.045 22.611 22.464 1.00 0.00 O ATOM 84 CB CYS A 7 42.987 24.248 22.596 1.00 0.00 C ATOM 85 SG CYS A 7 43.884 25.560 23.478 1.00 0.00 S ATOM 0 H CYS A 7 43.859 22.775 24.399 1.00 0.00 H new ATOM 0 HA CYS A 7 41.377 24.074 23.986 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.710 23.594 22.108 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.385 24.701 21.808 1.00 0.00 H new ATOM 0 HG CYS A 7 44.585 25.036 24.439 1.00 0.00 H new ATOM 90 N VAL A 8 41.850 21.301 22.198 1.00 0.00 N ATOM 91 CA VAL A 8 41.140 20.244 21.438 1.00 0.00 C ATOM 92 C VAL A 8 40.090 19.562 22.315 1.00 0.00 C ATOM 93 O VAL A 8 38.929 19.453 21.927 1.00 0.00 O ATOM 94 CB VAL A 8 42.099 19.212 20.818 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.349 18.285 19.853 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.229 19.879 20.022 1.00 0.00 C ATOM 0 H VAL A 8 42.843 21.113 22.333 1.00 0.00 H new ATOM 0 HA VAL A 8 40.635 20.735 20.606 1.00 0.00 H new ATOM 0 HB VAL A 8 42.520 18.651 21.652 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.046 17.564 19.426 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.564 17.756 20.393 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.904 18.876 19.053 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.881 19.112 19.603 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.803 20.474 19.214 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.807 20.525 20.683 1.00 0.00 H new ATOM 106 N LEU A 9 40.487 19.143 23.516 1.00 0.00 N ATOM 107 CA LEU A 9 39.606 18.520 24.516 1.00 0.00 C ATOM 108 C LEU A 9 38.395 19.434 24.848 1.00 0.00 C ATOM 109 O LEU A 9 37.257 18.961 24.925 1.00 0.00 O ATOM 110 CB LEU A 9 40.458 18.208 25.756 1.00 0.00 C ATOM 111 CG LEU A 9 39.756 17.503 26.930 1.00 0.00 C ATOM 112 CD1 LEU A 9 39.275 16.102 26.564 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.740 17.370 28.094 1.00 0.00 C ATOM 0 H LEU A 9 41.453 19.227 23.833 1.00 0.00 H new ATOM 0 HA LEU A 9 39.179 17.596 24.126 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.297 17.588 25.442 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.875 19.145 26.125 1.00 0.00 H new ATOM 0 HG LEU A 9 38.889 18.108 27.197 1.00 0.00 H new ATOM 0 HD11 LEU A 9 38.787 15.648 27.426 1.00 0.00 H new ATOM 0 HD12 LEU A 9 38.567 16.165 25.738 1.00 0.00 H new ATOM 0 HD13 LEU A 9 40.127 15.491 26.266 1.00 0.00 H new ATOM 0 HD21 LEU A 9 40.250 16.871 28.930 1.00 0.00 H new ATOM 0 HD22 LEU A 9 41.602 16.783 27.777 1.00 0.00 H new ATOM 0 HD23 LEU A 9 41.071 18.361 28.406 1.00 0.00 H new ATOM 125 N GLY A 10 38.639 20.743 24.975 1.00 0.00 N ATOM 126 CA GLY A 10 37.623 21.769 25.233 1.00 0.00 C ATOM 127 C GLY A 10 36.657 21.863 24.056 1.00 0.00 C ATOM 128 O GLY A 10 35.460 21.725 24.286 1.00 0.00 O ATOM 0 H GLY A 10 39.580 21.130 24.899 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.075 21.527 26.144 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.103 22.734 25.396 1.00 0.00 H new ATOM 132 N LYS A 11 37.175 22.046 22.828 1.00 0.00 N ATOM 133 CA LYS A 11 36.351 22.096 21.603 1.00 0.00 C ATOM 134 C LYS A 11 35.516 20.812 21.452 1.00 0.00 C ATOM 135 O LYS A 11 34.335 20.895 21.132 1.00 0.00 O ATOM 136 CB LYS A 11 37.201 22.354 20.350 1.00 0.00 C ATOM 137 CG LYS A 11 37.661 23.805 20.172 1.00 0.00 C ATOM 138 CD LYS A 11 36.576 24.802 19.734 1.00 0.00 C ATOM 139 CE LYS A 11 35.956 24.558 18.345 1.00 0.00 C ATOM 140 NZ LYS A 11 36.914 24.757 17.219 1.00 0.00 N ATOM 0 H LYS A 11 38.173 22.163 22.655 1.00 0.00 H new ATOM 0 HA LYS A 11 35.667 22.938 21.705 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.080 21.711 20.386 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.627 22.060 19.472 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.085 24.150 21.115 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.464 23.824 19.435 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.776 24.787 20.475 1.00 0.00 H new ATOM 0 HD3 LYS A 11 37.004 25.804 19.748 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.567 23.541 18.304 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.108 25.230 18.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.431 24.577 16.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 37.268 25.735 17.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 37.712 24.098 17.322 1.00 0.00 H new ATOM 154 N LEU A 12 36.077 19.643 21.765 1.00 0.00 N ATOM 155 CA LEU A 12 35.372 18.351 21.696 1.00 0.00 C ATOM 156 C LEU A 12 34.254 18.295 22.764 1.00 0.00 C ATOM 157 O LEU A 12 33.153 17.838 22.474 1.00 0.00 O ATOM 158 CB LEU A 12 36.384 17.204 21.869 1.00 0.00 C ATOM 159 CG LEU A 12 35.823 15.807 21.522 1.00 0.00 C ATOM 160 CD1 LEU A 12 35.502 15.672 20.033 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.863 14.745 21.874 1.00 0.00 C ATOM 0 H LEU A 12 37.044 19.560 22.078 1.00 0.00 H new ATOM 0 HA LEU A 12 34.898 18.241 20.721 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.251 17.402 21.239 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.735 17.196 22.901 1.00 0.00 H new ATOM 0 HG LEU A 12 34.904 15.674 22.093 1.00 0.00 H new ATOM 0 HD11 LEU A 12 35.110 14.674 19.834 1.00 0.00 H new ATOM 0 HD12 LEU A 12 34.757 16.417 19.752 1.00 0.00 H new ATOM 0 HD13 LEU A 12 36.409 15.828 19.450 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.471 13.757 21.631 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.774 14.925 21.303 1.00 0.00 H new ATOM 0 HD23 LEU A 12 37.087 14.794 22.940 1.00 0.00 H new ATOM 173 N SER A 13 34.508 18.819 23.969 1.00 0.00 N ATOM 174 CA SER A 13 33.503 18.898 25.051 1.00 0.00 C ATOM 175 C SER A 13 32.359 19.852 24.632 1.00 0.00 C ATOM 176 O SER A 13 31.192 19.557 24.890 1.00 0.00 O ATOM 177 CB SER A 13 34.140 19.400 26.353 1.00 0.00 C ATOM 178 OG SER A 13 35.238 18.586 26.744 1.00 0.00 O ATOM 0 H SER A 13 35.417 19.203 24.228 1.00 0.00 H new ATOM 0 HA SER A 13 33.104 17.898 25.223 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.477 20.428 26.222 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.392 19.409 27.146 1.00 0.00 H new ATOM 0 HG SER A 13 35.916 18.589 26.036 1.00 0.00 H new