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= 1.14 X(o=2.2,f=1.9) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.488 USER MOD Set 1.3: A 6 THR OG1 : rot 180:sc= 0.566 USER MOD Single : A 7 CYS SG : rot 64:sc= 0.595 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 47.284 25.406 26.727 1.00 0.00 N ATOM 23 CA ASN A 3 47.982 24.271 26.145 1.00 0.00 C ATOM 24 C ASN A 3 47.077 23.602 25.096 1.00 0.00 C ATOM 25 O ASN A 3 46.001 23.112 25.439 1.00 0.00 O ATOM 26 CB ASN A 3 48.389 23.290 27.262 1.00 0.00 C ATOM 27 CG ASN A 3 48.885 21.981 26.687 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.716 21.964 25.794 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.328 20.865 27.094 1.00 0.00 N ATOM 0 HA ASN A 3 48.892 24.600 25.644 1.00 0.00 H new ATOM 0 HB2 ASN A 3 49.169 23.739 27.877 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.536 23.104 27.915 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.589 19.978 26.663 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.634 20.884 27.841 1.00 0.00 H new ATOM 36 N LEU A 4 47.512 23.557 23.829 1.00 0.00 N ATOM 37 CA LEU A 4 46.803 22.986 22.679 1.00 0.00 C ATOM 38 C LEU A 4 46.139 21.611 22.913 1.00 0.00 C ATOM 39 O LEU A 4 44.947 21.498 22.649 1.00 0.00 O ATOM 40 CB LEU A 4 47.708 22.932 21.436 1.00 0.00 C ATOM 41 CG LEU A 4 48.149 24.308 20.905 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.175 24.120 19.787 1.00 0.00 C ATOM 43 CD2 LEU A 4 46.981 25.120 20.338 1.00 0.00 C ATOM 0 H LEU A 4 48.420 23.940 23.566 1.00 0.00 H new ATOM 0 HA LEU A 4 45.976 23.677 22.515 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.596 22.347 21.675 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.182 22.402 20.642 1.00 0.00 H new ATOM 0 HG LEU A 4 48.571 24.852 21.750 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.487 25.095 19.412 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.042 23.586 20.175 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.728 23.545 18.976 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.347 26.081 19.977 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.524 24.573 19.513 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.239 25.284 21.119 1.00 0.00 H new ATOM 55 N SER A 5 46.851 20.598 23.405 1.00 0.00 N ATOM 56 CA SER A 5 46.232 19.276 23.684 1.00 0.00 C ATOM 57 C SER A 5 45.050 19.375 24.653 1.00 0.00 C ATOM 58 O SER A 5 43.976 18.854 24.360 1.00 0.00 O ATOM 59 CB SER A 5 47.280 18.248 24.127 1.00 0.00 C ATOM 60 OG SER A 5 48.119 18.755 25.154 1.00 0.00 O ATOM 0 H SER A 5 47.846 20.652 23.621 1.00 0.00 H new ATOM 0 HA SER A 5 45.812 18.913 22.746 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.778 17.347 24.480 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.889 17.959 23.271 1.00 0.00 H new ATOM 0 HG SER A 5 48.772 18.071 25.411 1.00 0.00 H new ATOM 66 N THR A 6 45.211 20.093 25.765 1.00 0.00 N ATOM 67 CA THR A 6 44.141 20.324 26.754 1.00 0.00 C ATOM 68 C THR A 6 42.980 21.100 26.114 1.00 0.00 C ATOM 69 O THR A 6 41.812 20.787 26.356 1.00 0.00 O ATOM 70 CB THR A 6 44.684 21.056 27.992 1.00 0.00 C ATOM 71 OG1 THR A 6 45.840 20.397 28.471 1.00 0.00 O ATOM 72 CG2 THR A 6 43.685 21.107 29.150 1.00 0.00 C ATOM 0 H THR A 6 46.095 20.538 26.013 1.00 0.00 H new ATOM 0 HA THR A 6 43.763 19.357 27.084 1.00 0.00 H new ATOM 0 HB THR A 6 44.895 22.075 27.667 1.00 0.00 H new ATOM 0 HG1 THR A 6 46.183 20.869 29.259 1.00 0.00 H new ATOM 0 HG21 THR A 6 44.131 21.637 29.992 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.783 21.628 28.830 1.00 0.00 H new ATOM 0 HG23 THR A 6 43.429 20.092 29.455 1.00 0.00 H new ATOM 80 N CYS A 7 43.267 22.089 25.253 1.00 0.00 N ATOM 81 CA CYS A 7 42.245 22.859 24.540 1.00 0.00 C ATOM 82 C CYS A 7 41.424 21.950 23.598 1.00 0.00 C ATOM 83 O CYS A 7 40.198 22.066 23.572 1.00 0.00 O ATOM 84 CB CYS A 7 42.898 24.042 23.795 1.00 0.00 C ATOM 85 SG CYS A 7 43.756 25.222 24.877 1.00 0.00 S ATOM 0 H CYS A 7 44.221 22.376 25.033 1.00 0.00 H new ATOM 0 HA CYS A 7 41.542 23.273 25.262 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.609 23.650 23.067 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.128 24.573 23.235 1.00 0.00 H new ATOM 0 HG CYS A 7 44.750 24.627 25.467 1.00 0.00 H new ATOM 90 N VAL A 8 42.072 21.020 22.871 1.00 0.00 N ATOM 91 CA VAL A 8 41.388 20.056 21.990 1.00 0.00 C ATOM 92 C VAL A 8 40.487 19.140 22.811 1.00 0.00 C ATOM 93 O VAL A 8 39.347 18.913 22.398 1.00 0.00 O ATOM 94 CB VAL A 8 42.391 19.252 21.118 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.712 18.122 20.334 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.051 20.172 20.082 1.00 0.00 C ATOM 0 H VAL A 8 43.087 20.916 22.879 1.00 0.00 H new ATOM 0 HA VAL A 8 40.762 20.617 21.296 1.00 0.00 H new ATOM 0 HB VAL A 8 43.120 18.831 21.810 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.457 17.592 19.741 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.241 17.428 21.030 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.954 18.542 19.673 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.752 19.596 19.478 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.285 20.603 19.437 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.586 20.972 20.594 1.00 0.00 H new ATOM 106 N LEU A 9 40.935 18.646 23.981 1.00 0.00 N ATOM 107 CA LEU A 9 40.095 17.819 24.859 1.00 0.00 C ATOM 108 C LEU A 9 38.836 18.607 25.237 1.00 0.00 C ATOM 109 O LEU A 9 37.721 18.087 25.155 1.00 0.00 O ATOM 110 CB LEU A 9 40.866 17.369 26.118 1.00 0.00 C ATOM 111 CG LEU A 9 42.020 16.395 25.864 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.785 16.160 27.170 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.547 15.040 25.338 1.00 0.00 C ATOM 0 H LEU A 9 41.877 18.808 24.338 1.00 0.00 H new ATOM 0 HA LEU A 9 39.807 16.914 24.323 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.262 18.253 26.617 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.163 16.902 26.807 1.00 0.00 H new ATOM 0 HG LEU A 9 42.655 16.850 25.104 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.607 15.467 26.991 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.182 17.107 27.534 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.111 15.738 27.916 1.00 0.00 H new ATOM 0 HD21 LEU A 9 42.408 14.392 25.177 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.878 14.581 26.066 1.00 0.00 H new ATOM 0 HD23 LEU A 9 41.017 15.180 24.396 1.00 0.00 H new ATOM 125 N GLY A 10 39.006 19.903 25.538 1.00 0.00 N ATOM 126 CA GLY A 10 37.904 20.823 25.858 1.00 0.00 C ATOM 127 C GLY A 10 36.928 20.906 24.688 1.00 0.00 C ATOM 128 O GLY A 10 35.723 20.825 24.913 1.00 0.00 O ATOM 0 H GLY A 10 39.924 20.347 25.566 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.383 20.480 26.752 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.301 21.813 26.081 1.00 0.00 H new ATOM 132 N LYS A 11 37.415 21.031 23.437 1.00 0.00 N ATOM 133 CA LYS A 11 36.574 21.089 22.231 1.00 0.00 C ATOM 134 C LYS A 11 35.786 19.777 22.067 1.00 0.00 C ATOM 135 O LYS A 11 34.595 19.868 21.764 1.00 0.00 O ATOM 136 CB LYS A 11 37.400 21.371 20.958 1.00 0.00 C ATOM 137 CG LYS A 11 38.028 22.780 20.892 1.00 0.00 C ATOM 138 CD LYS A 11 37.000 23.914 20.783 1.00 0.00 C ATOM 139 CE LYS A 11 37.734 25.260 20.751 1.00 0.00 C ATOM 140 NZ LYS A 11 36.781 26.397 20.811 1.00 0.00 N ATOM 0 H LYS A 11 38.413 21.095 23.237 1.00 0.00 H new ATOM 0 HA LYS A 11 35.879 21.918 22.362 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.196 20.630 20.887 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.758 21.234 20.088 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.636 22.938 21.783 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.700 22.828 20.035 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.401 23.792 19.881 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.313 23.881 21.629 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.427 25.319 21.591 1.00 0.00 H new ATOM 0 HE3 LYS A 11 38.330 25.330 19.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 37.308 27.293 20.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 36.136 26.353 19.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 36.230 26.342 21.691 1.00 0.00 H new ATOM 154 N LEU A 12 36.396 18.615 22.272 1.00 0.00 N ATOM 155 CA LEU A 12 35.708 17.337 22.199 1.00 0.00 C ATOM 156 C LEU A 12 34.568 17.279 23.225 1.00 0.00 C ATOM 157 O LEU A 12 33.430 16.980 22.857 1.00 0.00 O ATOM 158 CB LEU A 12 36.698 16.146 22.390 1.00 0.00 C ATOM 159 CG LEU A 12 37.726 15.983 21.255 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.681 14.840 21.605 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.078 15.654 19.906 1.00 0.00 C ATOM 0 H LEU A 12 37.388 18.536 22.495 1.00 0.00 H new ATOM 0 HA LEU A 12 35.276 17.244 21.203 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.232 16.281 23.331 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.124 15.224 22.479 1.00 0.00 H new ATOM 0 HG LEU A 12 38.245 16.937 21.160 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.412 14.719 20.805 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.197 15.070 22.537 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.115 13.916 21.722 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.852 15.551 19.146 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.523 14.720 19.987 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.397 16.457 19.624 1.00 0.00 H new ATOM 173 N SER A 13 34.834 17.604 24.506 1.00 0.00 N ATOM 174 CA SER A 13 33.792 17.638 25.557 1.00 0.00 C ATOM 175 C SER A 13 32.720 18.671 25.223 1.00 0.00 C ATOM 176 O SER A 13 31.540 18.390 25.425 1.00 0.00 O ATOM 177 CB SER A 13 34.385 17.859 26.933 1.00 0.00 C ATOM 178 OG SER A 13 35.025 16.696 27.444 1.00 0.00 O ATOM 0 H SER A 13 35.766 17.848 24.841 1.00 0.00 H new ATOM 0 HA SER A 13 33.312 16.660 25.582 1.00 0.00 H new ATOM 0 HB2 SER A 13 35.105 18.676 26.888 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.597 18.167 27.620 1.00 0.00 H new ATOM 0 HG SER A 13 35.393 16.888 28.332 1.00 0.00 H new