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= 0.947 X(o=1.8,f=1.7) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.0553 USER MOD Set 1.3: A 6 THR OG1 : rot 180:sc= 0.808 USER MOD Single : A 7 CYS SG : rot 75:sc= 0.51 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 46.479 25.279 27.703 1.00 0.00 N ATOM 23 CA ASN A 3 47.161 24.000 27.439 1.00 0.00 C ATOM 24 C ASN A 3 46.506 23.335 26.228 1.00 0.00 C ATOM 25 O ASN A 3 45.311 23.038 26.261 1.00 0.00 O ATOM 26 CB ASN A 3 47.102 23.082 28.680 1.00 0.00 C ATOM 27 CG ASN A 3 47.716 21.729 28.349 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.823 21.633 27.842 1.00 0.00 O ATOM 29 ND2 ASN A 3 46.996 20.651 28.543 1.00 0.00 N ATOM 0 HA ASN A 3 48.214 24.182 27.223 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.638 23.542 29.510 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.068 22.954 29.000 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.361 19.738 28.271 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.071 20.725 28.966 1.00 0.00 H new ATOM 36 N LEU A 4 47.279 23.107 25.159 1.00 0.00 N ATOM 37 CA LEU A 4 46.847 22.535 23.877 1.00 0.00 C ATOM 38 C LEU A 4 45.875 21.351 24.011 1.00 0.00 C ATOM 39 O LEU A 4 44.725 21.458 23.586 1.00 0.00 O ATOM 40 CB LEU A 4 48.094 22.189 23.043 1.00 0.00 C ATOM 41 CG LEU A 4 47.775 21.792 21.588 1.00 0.00 C ATOM 42 CD1 LEU A 4 47.356 23.004 20.751 1.00 0.00 C ATOM 43 CD2 LEU A 4 49.010 21.171 20.935 1.00 0.00 C ATOM 0 H LEU A 4 48.275 23.328 25.165 1.00 0.00 H new ATOM 0 HA LEU A 4 46.258 23.290 23.355 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.766 23.047 23.037 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.627 21.370 23.525 1.00 0.00 H new ATOM 0 HG LEU A 4 46.952 21.078 21.621 1.00 0.00 H new ATOM 0 HD11 LEU A 4 47.139 22.685 19.732 1.00 0.00 H new ATOM 0 HD12 LEU A 4 46.465 23.457 21.187 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.165 23.734 20.738 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.777 20.893 19.907 1.00 0.00 H new ATOM 0 HD22 LEU A 4 49.826 21.894 20.939 1.00 0.00 H new ATOM 0 HD23 LEU A 4 49.309 20.283 21.492 1.00 0.00 H new ATOM 55 N SER A 5 46.321 20.230 24.591 1.00 0.00 N ATOM 56 CA SER A 5 45.501 19.019 24.734 1.00 0.00 C ATOM 57 C SER A 5 44.187 19.278 25.485 1.00 0.00 C ATOM 58 O SER A 5 43.136 18.842 25.019 1.00 0.00 O ATOM 59 CB SER A 5 46.296 17.884 25.387 1.00 0.00 C ATOM 60 OG SER A 5 46.848 18.258 26.636 1.00 0.00 O ATOM 0 H SER A 5 47.261 20.136 24.975 1.00 0.00 H new ATOM 0 HA SER A 5 45.228 18.708 23.725 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.645 17.021 25.525 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.098 17.574 24.717 1.00 0.00 H new ATOM 0 HG SER A 5 47.344 17.502 27.014 1.00 0.00 H new ATOM 66 N THR A 6 44.211 20.034 26.593 1.00 0.00 N ATOM 67 CA THR A 6 42.999 20.388 27.353 1.00 0.00 C ATOM 68 C THR A 6 42.026 21.210 26.504 1.00 0.00 C ATOM 69 O THR A 6 40.821 20.995 26.588 1.00 0.00 O ATOM 70 CB THR A 6 43.344 21.157 28.640 1.00 0.00 C ATOM 71 OG1 THR A 6 44.279 20.431 29.407 1.00 0.00 O ATOM 72 CG2 THR A 6 42.140 21.378 29.552 1.00 0.00 C ATOM 0 H THR A 6 45.069 20.418 26.988 1.00 0.00 H new ATOM 0 HA THR A 6 42.515 19.451 27.628 1.00 0.00 H new ATOM 0 HB THR A 6 43.731 22.119 28.303 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.492 20.931 30.222 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.453 21.926 30.441 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.381 21.952 29.020 1.00 0.00 H new ATOM 0 HG23 THR A 6 41.725 20.414 29.847 1.00 0.00 H new ATOM 80 N CYS A 7 42.510 22.132 25.665 1.00 0.00 N ATOM 81 CA CYS A 7 41.648 22.921 24.778 1.00 0.00 C ATOM 82 C CYS A 7 40.991 22.040 23.697 1.00 0.00 C ATOM 83 O CYS A 7 39.787 22.161 23.471 1.00 0.00 O ATOM 84 CB CYS A 7 42.445 24.095 24.199 1.00 0.00 C ATOM 85 SG CYS A 7 43.112 25.212 25.475 1.00 0.00 S ATOM 0 H CYS A 7 43.503 22.351 25.582 1.00 0.00 H new ATOM 0 HA CYS A 7 40.821 23.337 25.354 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.268 23.706 23.600 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.803 24.665 23.527 1.00 0.00 H new ATOM 0 HG CYS A 7 44.124 24.645 26.062 1.00 0.00 H new ATOM 90 N VAL A 8 41.745 21.132 23.058 1.00 0.00 N ATOM 91 CA VAL A 8 41.200 20.200 22.044 1.00 0.00 C ATOM 92 C VAL A 8 40.197 19.236 22.697 1.00 0.00 C ATOM 93 O VAL A 8 39.090 19.079 22.183 1.00 0.00 O ATOM 94 CB VAL A 8 42.310 19.423 21.306 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.724 18.484 20.239 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.270 20.377 20.578 1.00 0.00 C ATOM 0 H VAL A 8 42.745 21.019 23.224 1.00 0.00 H new ATOM 0 HA VAL A 8 40.683 20.797 21.293 1.00 0.00 H new ATOM 0 HB VAL A 8 42.838 18.853 22.071 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.533 17.952 19.738 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.057 17.765 20.714 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.166 19.068 19.507 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.040 19.799 20.068 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.714 20.965 19.847 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.737 21.045 21.302 1.00 0.00 H new ATOM 106 N LEU A 9 40.549 18.624 23.835 1.00 0.00 N ATOM 107 CA LEU A 9 39.661 17.724 24.581 1.00 0.00 C ATOM 108 C LEU A 9 38.410 18.482 25.062 1.00 0.00 C ATOM 109 O LEU A 9 37.312 17.939 24.995 1.00 0.00 O ATOM 110 CB LEU A 9 40.431 17.030 25.719 1.00 0.00 C ATOM 111 CG LEU A 9 41.395 15.949 25.193 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.427 15.577 26.256 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.652 14.669 24.798 1.00 0.00 C ATOM 0 H LEU A 9 41.466 18.741 24.267 1.00 0.00 H new ATOM 0 HA LEU A 9 39.306 16.931 23.923 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.994 17.775 26.281 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.722 16.577 26.412 1.00 0.00 H new ATOM 0 HG LEU A 9 41.884 16.374 24.316 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.096 14.812 25.862 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.005 16.461 26.527 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.917 15.192 27.139 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.367 13.932 24.432 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.130 14.268 25.667 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.930 14.895 24.013 1.00 0.00 H new ATOM 125 N GLY A 10 38.545 19.756 25.455 1.00 0.00 N ATOM 126 CA GLY A 10 37.426 20.608 25.877 1.00 0.00 C ATOM 127 C GLY A 10 36.456 20.773 24.702 1.00 0.00 C ATOM 128 O GLY A 10 35.243 20.647 24.862 1.00 0.00 O ATOM 0 H GLY A 10 39.448 20.230 25.489 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.913 20.162 26.729 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.795 21.581 26.201 1.00 0.00 H new ATOM 132 N LYS A 11 36.991 21.028 23.496 1.00 0.00 N ATOM 133 CA LYS A 11 36.165 21.149 22.278 1.00 0.00 C ATOM 134 C LYS A 11 35.521 19.789 21.980 1.00 0.00 C ATOM 135 O LYS A 11 34.335 19.780 21.691 1.00 0.00 O ATOM 136 CB LYS A 11 36.975 21.680 21.078 1.00 0.00 C ATOM 137 CG LYS A 11 36.881 23.208 20.909 1.00 0.00 C ATOM 138 CD LYS A 11 35.445 23.702 20.643 1.00 0.00 C ATOM 139 CE LYS A 11 35.417 24.894 19.672 1.00 0.00 C ATOM 140 NZ LYS A 11 34.039 25.408 19.485 1.00 0.00 N ATOM 0 H LYS A 11 37.990 21.155 23.336 1.00 0.00 H new ATOM 0 HA LYS A 11 35.381 21.885 22.452 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.021 21.399 21.201 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.620 21.198 20.167 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.264 23.691 21.808 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.523 23.516 20.084 1.00 0.00 H new ATOM 0 HD2 LYS A 11 34.851 22.886 20.232 1.00 0.00 H new ATOM 0 HD3 LYS A 11 34.981 23.991 21.586 1.00 0.00 H new ATOM 0 HE2 LYS A 11 36.055 25.691 20.053 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.827 24.590 18.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 34.055 26.211 18.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 33.437 24.654 19.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 33.658 25.720 20.401 1.00 0.00 H new ATOM 154 N LEU A 12 36.237 18.663 22.098 1.00 0.00 N ATOM 155 CA LEU A 12 35.659 17.339 21.887 1.00 0.00 C ATOM 156 C LEU A 12 34.474 17.121 22.847 1.00 0.00 C ATOM 157 O LEU A 12 33.411 16.672 22.417 1.00 0.00 O ATOM 158 CB LEU A 12 36.733 16.240 22.050 1.00 0.00 C ATOM 159 CG LEU A 12 37.600 16.049 20.791 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.903 15.332 21.142 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.863 15.213 19.740 1.00 0.00 C ATOM 0 H LEU A 12 37.227 18.649 22.341 1.00 0.00 H new ATOM 0 HA LEU A 12 35.283 17.276 20.866 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.377 16.492 22.892 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.244 15.297 22.294 1.00 0.00 H new ATOM 0 HG LEU A 12 37.813 17.040 20.390 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.503 15.206 20.241 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.460 15.924 21.868 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.677 14.354 21.568 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.496 15.093 18.861 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.628 14.233 20.154 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.940 15.718 19.455 1.00 0.00 H new ATOM 173 N SER A 13 34.608 17.533 24.118 1.00 0.00 N ATOM 174 CA SER A 13 33.511 17.468 25.100 1.00 0.00 C ATOM 175 C SER A 13 32.347 18.334 24.642 1.00 0.00 C ATOM 176 O SER A 13 31.210 17.885 24.710 1.00 0.00 O ATOM 177 CB SER A 13 33.977 17.888 26.507 1.00 0.00 C ATOM 178 OG SER A 13 34.856 16.938 27.092 1.00 0.00 O ATOM 0 H SER A 13 35.474 17.919 24.493 1.00 0.00 H new ATOM 0 HA SER A 13 33.181 16.431 25.163 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.478 18.854 26.448 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.107 18.019 27.151 1.00 0.00 H new ATOM 0 HG SER A 13 35.126 17.247 27.982 1.00 0.00 H new