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= 0.777 K(o=1.5,f=0.84) USER MOD Set 1.2: A 6 THR OG1 : rot -170:sc= 0.683 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 71:sc= 0.729 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 46.592 25.597 26.906 1.00 0.00 N ATOM 23 CA ASN A 3 47.349 24.353 26.652 1.00 0.00 C ATOM 24 C ASN A 3 46.664 23.607 25.516 1.00 0.00 C ATOM 25 O ASN A 3 45.669 22.907 25.712 1.00 0.00 O ATOM 26 CB ASN A 3 47.474 23.523 27.957 1.00 0.00 C ATOM 27 CG ASN A 3 48.533 22.446 27.801 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.684 22.741 27.527 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.188 21.193 27.947 1.00 0.00 N ATOM 0 HA ASN A 3 48.372 24.566 26.343 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.733 24.178 28.789 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.514 23.066 28.198 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.883 20.456 27.832 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.224 20.953 28.176 1.00 0.00 H new ATOM 36 N LEU A 4 47.143 23.845 24.289 1.00 0.00 N ATOM 37 CA LEU A 4 46.660 23.327 23.004 1.00 0.00 C ATOM 38 C LEU A 4 46.008 21.930 22.995 1.00 0.00 C ATOM 39 O LEU A 4 44.820 21.830 22.682 1.00 0.00 O ATOM 40 CB LEU A 4 47.759 23.470 21.928 1.00 0.00 C ATOM 41 CG LEU A 4 48.393 24.874 21.813 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.367 24.914 20.640 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.359 25.986 21.617 1.00 0.00 C ATOM 0 H LEU A 4 47.948 24.458 24.159 1.00 0.00 H new ATOM 0 HA LEU A 4 45.807 23.963 22.765 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.549 22.749 22.141 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.334 23.201 20.961 1.00 0.00 H new ATOM 0 HG LEU A 4 48.906 25.054 22.758 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.809 25.908 20.567 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.155 24.177 20.796 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.834 24.685 19.717 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.868 26.947 21.543 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.796 25.802 20.702 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.676 26.001 22.466 1.00 0.00 H new ATOM 55 N SER A 5 46.727 20.870 23.386 1.00 0.00 N ATOM 56 CA SER A 5 46.165 19.509 23.456 1.00 0.00 C ATOM 57 C SER A 5 44.922 19.440 24.350 1.00 0.00 C ATOM 58 O SER A 5 43.883 18.927 23.930 1.00 0.00 O ATOM 59 CB SER A 5 47.236 18.517 23.914 1.00 0.00 C ATOM 60 OG SER A 5 47.882 18.974 25.089 1.00 0.00 O ATOM 0 H SER A 5 47.707 20.927 23.661 1.00 0.00 H new ATOM 0 HA SER A 5 45.840 19.233 22.453 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.780 17.545 24.100 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.971 18.378 23.121 1.00 0.00 H new ATOM 0 HG SER A 5 48.561 18.323 25.363 1.00 0.00 H new ATOM 66 N THR A 6 44.995 19.995 25.562 1.00 0.00 N ATOM 67 CA THR A 6 43.870 20.054 26.513 1.00 0.00 C ATOM 68 C THR A 6 42.699 20.850 25.914 1.00 0.00 C ATOM 69 O THR A 6 41.549 20.480 26.124 1.00 0.00 O ATOM 70 CB THR A 6 44.294 20.666 27.861 1.00 0.00 C ATOM 71 OG1 THR A 6 45.510 20.102 28.317 1.00 0.00 O ATOM 72 CG2 THR A 6 43.267 20.413 28.968 1.00 0.00 C ATOM 0 H THR A 6 45.848 20.424 25.921 1.00 0.00 H new ATOM 0 HA THR A 6 43.546 19.030 26.699 1.00 0.00 H new ATOM 0 HB THR A 6 44.391 21.735 27.672 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.677 20.386 29.240 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.615 20.865 29.897 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.311 20.854 28.685 1.00 0.00 H new ATOM 0 HG23 THR A 6 43.143 19.340 29.111 1.00 0.00 H new ATOM 80 N CYS A 7 42.964 21.907 25.139 1.00 0.00 N ATOM 81 CA CYS A 7 41.916 22.696 24.478 1.00 0.00 C ATOM 82 C CYS A 7 41.123 21.841 23.472 1.00 0.00 C ATOM 83 O CYS A 7 39.891 21.881 23.492 1.00 0.00 O ATOM 84 CB CYS A 7 42.501 23.933 23.785 1.00 0.00 C ATOM 85 SG CYS A 7 43.388 25.092 24.861 1.00 0.00 S ATOM 0 H CYS A 7 43.910 22.240 24.952 1.00 0.00 H new ATOM 0 HA CYS A 7 41.229 23.034 25.254 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.182 23.600 23.002 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.689 24.470 23.295 1.00 0.00 H new ATOM 0 HG CYS A 7 43.832 26.088 24.153 1.00 0.00 H new ATOM 90 N VAL A 8 41.804 21.059 22.615 1.00 0.00 N ATOM 91 CA VAL A 8 41.127 20.170 21.657 1.00 0.00 C ATOM 92 C VAL A 8 40.368 19.066 22.405 1.00 0.00 C ATOM 93 O VAL A 8 39.225 18.785 22.055 1.00 0.00 O ATOM 94 CB VAL A 8 42.081 19.577 20.589 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.288 18.822 19.513 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.861 20.684 19.866 1.00 0.00 C ATOM 0 H VAL A 8 42.822 21.026 22.567 1.00 0.00 H new ATOM 0 HA VAL A 8 40.414 20.782 21.105 1.00 0.00 H new ATOM 0 HB VAL A 8 42.762 18.909 21.116 1.00 0.00 H new ATOM 0 HG11 VAL A 8 41.976 18.414 18.773 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.729 18.009 19.976 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.595 19.507 19.025 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.522 20.238 19.123 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.162 21.358 19.371 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.454 21.243 20.590 1.00 0.00 H new ATOM 106 N LEU A 9 40.944 18.484 23.466 1.00 0.00 N ATOM 107 CA LEU A 9 40.271 17.472 24.307 1.00 0.00 C ATOM 108 C LEU A 9 38.982 18.048 24.915 1.00 0.00 C ATOM 109 O LEU A 9 37.941 17.389 24.960 1.00 0.00 O ATOM 110 CB LEU A 9 41.247 16.945 25.374 1.00 0.00 C ATOM 111 CG LEU A 9 42.359 16.039 24.813 1.00 0.00 C ATOM 112 CD1 LEU A 9 43.507 15.910 25.816 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.842 14.630 24.515 1.00 0.00 C ATOM 0 H LEU A 9 41.893 18.700 23.770 1.00 0.00 H new ATOM 0 HA LEU A 9 39.974 16.623 23.692 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.706 17.793 25.883 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.684 16.390 26.124 1.00 0.00 H new ATOM 0 HG LEU A 9 42.705 16.505 23.890 1.00 0.00 H new ATOM 0 HD11 LEU A 9 44.282 15.266 25.401 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.925 16.896 26.020 1.00 0.00 H new ATOM 0 HD13 LEU A 9 43.133 15.476 26.743 1.00 0.00 H new ATOM 0 HD21 LEU A 9 42.655 14.020 24.121 1.00 0.00 H new ATOM 0 HD22 LEU A 9 41.463 14.180 25.432 1.00 0.00 H new ATOM 0 HD23 LEU A 9 41.040 14.685 23.779 1.00 0.00 H new ATOM 125 N GLY A 10 39.032 19.326 25.318 1.00 0.00 N ATOM 126 CA GLY A 10 37.891 20.077 25.859 1.00 0.00 C ATOM 127 C GLY A 10 36.827 20.211 24.763 1.00 0.00 C ATOM 128 O GLY A 10 35.651 19.971 25.026 1.00 0.00 O ATOM 0 H GLY A 10 39.888 19.879 25.275 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.477 19.563 26.727 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.213 21.062 26.196 1.00 0.00 H new ATOM 132 N LYS A 11 37.225 20.561 23.532 1.00 0.00 N ATOM 133 CA LYS A 11 36.307 20.690 22.380 1.00 0.00 C ATOM 134 C LYS A 11 35.636 19.339 22.088 1.00 0.00 C ATOM 135 O LYS A 11 34.425 19.320 21.944 1.00 0.00 O ATOM 136 CB LYS A 11 37.011 21.247 21.134 1.00 0.00 C ATOM 137 CG LYS A 11 36.900 22.777 21.052 1.00 0.00 C ATOM 138 CD LYS A 11 35.482 23.223 20.662 1.00 0.00 C ATOM 139 CE LYS A 11 35.326 24.733 20.847 1.00 0.00 C ATOM 140 NZ LYS A 11 33.916 25.077 21.112 1.00 0.00 N ATOM 0 H LYS A 11 38.197 20.765 23.301 1.00 0.00 H new ATOM 0 HA LYS A 11 35.537 21.414 22.646 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.062 20.959 21.151 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.574 20.802 20.240 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.167 23.214 22.014 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.615 23.155 20.321 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.283 22.955 19.624 1.00 0.00 H new ATOM 0 HD3 LYS A 11 34.748 22.698 21.273 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.951 25.071 21.674 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.672 25.253 19.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 33.827 26.106 21.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 33.328 24.772 20.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 33.598 24.596 21.977 1.00 0.00 H new ATOM 154 N LEU A 12 36.387 18.230 22.059 1.00 0.00 N ATOM 155 CA LEU A 12 35.813 16.888 21.838 1.00 0.00 C ATOM 156 C LEU A 12 34.725 16.615 22.899 1.00 0.00 C ATOM 157 O LEU A 12 33.644 16.133 22.561 1.00 0.00 O ATOM 158 CB LEU A 12 36.903 15.808 21.888 1.00 0.00 C ATOM 159 CG LEU A 12 37.920 15.827 20.733 1.00 0.00 C ATOM 160 CD1 LEU A 12 39.021 14.803 21.012 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.284 15.480 19.387 1.00 0.00 C ATOM 0 H LEU A 12 37.399 18.232 22.186 1.00 0.00 H new ATOM 0 HA LEU A 12 35.363 16.855 20.846 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.447 15.911 22.827 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.419 14.831 21.905 1.00 0.00 H new ATOM 0 HG LEU A 12 38.318 16.840 20.675 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.743 14.814 20.196 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.524 15.055 21.945 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.581 13.809 21.094 1.00 0.00 H new ATOM 0 HD21 LEU A 12 38.045 15.508 18.607 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.851 14.481 19.436 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.502 16.203 19.157 1.00 0.00 H new ATOM 173 N SER A 13 35.001 16.973 24.155 1.00 0.00 N ATOM 174 CA SER A 13 34.067 16.827 25.280 1.00 0.00 C ATOM 175 C SER A 13 32.812 17.702 25.066 1.00 0.00 C ATOM 176 O SER A 13 31.707 17.238 25.333 1.00 0.00 O ATOM 177 CB SER A 13 34.745 17.164 26.612 1.00 0.00 C ATOM 178 OG SER A 13 35.926 16.395 26.804 1.00 0.00 O ATOM 0 H SER A 13 35.896 17.380 24.426 1.00 0.00 H new ATOM 0 HA SER A 13 33.754 15.784 25.321 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.992 18.225 26.638 1.00 0.00 H new ATOM 0 HB3 SER A 13 34.051 16.979 27.432 1.00 0.00 H new ATOM 0 HG SER A 13 36.619 16.698 26.181 1.00 0.00 H new