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= 1.06 K(o=2.1,f=1.3) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.477 USER MOD Set 1.3: A 6 THR OG1 : rot 180:sc= 0.511 USER MOD Single : A 7 CYS SG : rot 74:sc= 0.482 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 46.472 25.707 26.365 1.00 0.00 N ATOM 23 CA ASN A 3 47.163 24.493 25.892 1.00 0.00 C ATOM 24 C ASN A 3 46.283 23.786 24.838 1.00 0.00 C ATOM 25 O ASN A 3 45.142 23.451 25.143 1.00 0.00 O ATOM 26 CB ASN A 3 47.455 23.553 27.068 1.00 0.00 C ATOM 27 CG ASN A 3 47.883 22.189 26.548 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.664 22.058 25.619 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.322 21.124 27.061 1.00 0.00 N ATOM 0 HA ASN A 3 48.114 24.771 25.438 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.240 23.975 27.696 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.567 23.451 27.693 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.540 20.201 26.684 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.667 21.216 27.838 1.00 0.00 H new ATOM 36 N LEU A 4 46.797 23.595 23.619 1.00 0.00 N ATOM 37 CA LEU A 4 46.064 22.997 22.488 1.00 0.00 C ATOM 38 C LEU A 4 45.320 21.700 22.805 1.00 0.00 C ATOM 39 O LEU A 4 44.147 21.606 22.448 1.00 0.00 O ATOM 40 CB LEU A 4 46.973 22.900 21.251 1.00 0.00 C ATOM 41 CG LEU A 4 46.190 22.896 19.921 1.00 0.00 C ATOM 42 CD1 LEU A 4 45.486 24.235 19.653 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.163 22.653 18.769 1.00 0.00 C ATOM 0 H LEU A 4 47.754 23.856 23.381 1.00 0.00 H new ATOM 0 HA LEU A 4 45.249 23.683 22.257 1.00 0.00 H new ATOM 0 HB2 LEU A 4 47.669 23.739 21.253 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.570 21.990 21.317 1.00 0.00 H new ATOM 0 HG LEU A 4 45.437 22.111 19.994 1.00 0.00 H new ATOM 0 HD11 LEU A 4 44.949 24.181 18.706 1.00 0.00 H new ATOM 0 HD12 LEU A 4 44.781 24.443 20.458 1.00 0.00 H new ATOM 0 HD13 LEU A 4 46.227 25.033 19.605 1.00 0.00 H new ATOM 0 HD21 LEU A 4 46.617 22.649 17.826 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.911 23.445 18.751 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.657 21.691 18.906 1.00 0.00 H new ATOM 55 N SER A 5 45.947 20.699 23.449 1.00 0.00 N ATOM 56 CA SER A 5 45.221 19.439 23.788 1.00 0.00 C ATOM 57 C SER A 5 43.994 19.731 24.682 1.00 0.00 C ATOM 58 O SER A 5 42.891 19.279 24.378 1.00 0.00 O ATOM 59 CB SER A 5 46.116 18.349 24.380 1.00 0.00 C ATOM 60 OG SER A 5 46.740 18.735 25.585 1.00 0.00 O ATOM 0 H SER A 5 46.924 20.724 23.742 1.00 0.00 H new ATOM 0 HA SER A 5 44.865 19.029 22.843 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.519 17.455 24.558 1.00 0.00 H new ATOM 0 HB3 SER A 5 46.881 18.081 23.652 1.00 0.00 H new ATOM 0 HG SER A 5 47.296 17.999 25.916 1.00 0.00 H new ATOM 66 N THR A 6 44.149 20.517 25.754 1.00 0.00 N ATOM 67 CA THR A 6 43.052 20.891 26.663 1.00 0.00 C ATOM 68 C THR A 6 41.979 21.738 25.918 1.00 0.00 C ATOM 69 O THR A 6 40.783 21.608 26.180 1.00 0.00 O ATOM 70 CB THR A 6 43.534 21.664 27.905 1.00 0.00 C ATOM 71 OG1 THR A 6 44.753 21.160 28.394 1.00 0.00 O ATOM 72 CG2 THR A 6 42.556 21.530 29.069 1.00 0.00 C ATOM 0 H THR A 6 45.049 20.917 26.020 1.00 0.00 H new ATOM 0 HA THR A 6 42.616 19.953 27.006 1.00 0.00 H new ATOM 0 HB THR A 6 43.629 22.698 27.573 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.028 21.676 29.181 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.932 22.089 29.926 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.584 21.926 28.775 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.453 20.479 29.339 1.00 0.00 H new ATOM 80 N CYS A 7 42.403 22.547 24.940 1.00 0.00 N ATOM 81 CA CYS A 7 41.497 23.355 24.115 1.00 0.00 C ATOM 82 C CYS A 7 40.659 22.450 23.206 1.00 0.00 C ATOM 83 O CYS A 7 39.453 22.647 23.125 1.00 0.00 O ATOM 84 CB CYS A 7 42.280 24.428 23.348 1.00 0.00 C ATOM 85 SG CYS A 7 43.032 25.672 24.431 1.00 0.00 S ATOM 0 H CYS A 7 43.387 22.660 24.698 1.00 0.00 H new ATOM 0 HA CYS A 7 40.796 23.888 24.757 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.062 23.947 22.759 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.611 24.924 22.645 1.00 0.00 H new ATOM 0 HG CYS A 7 44.059 25.155 25.038 1.00 0.00 H new ATOM 90 N VAL A 8 41.271 21.456 22.538 1.00 0.00 N ATOM 91 CA VAL A 8 40.539 20.489 21.687 1.00 0.00 C ATOM 92 C VAL A 8 39.625 19.638 22.577 1.00 0.00 C ATOM 93 O VAL A 8 38.498 19.390 22.170 1.00 0.00 O ATOM 94 CB VAL A 8 41.467 19.626 20.804 1.00 0.00 C ATOM 95 CG1 VAL A 8 40.674 18.607 19.979 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.216 20.514 19.803 1.00 0.00 C ATOM 0 H VAL A 8 42.278 21.297 22.569 1.00 0.00 H new ATOM 0 HA VAL A 8 39.932 21.050 20.977 1.00 0.00 H new ATOM 0 HB VAL A 8 42.152 19.112 21.478 1.00 0.00 H new ATOM 0 HG11 VAL A 8 41.360 18.018 19.370 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.124 17.946 20.649 1.00 0.00 H new ATOM 0 HG13 VAL A 8 39.972 19.131 19.330 1.00 0.00 H new ATOM 0 HG21 VAL A 8 42.868 19.896 19.185 1.00 0.00 H new ATOM 0 HG22 VAL A 8 41.498 21.032 19.168 1.00 0.00 H new ATOM 0 HG23 VAL A 8 42.816 21.246 20.344 1.00 0.00 H new ATOM 106 N LEU A 9 40.050 19.276 23.796 1.00 0.00 N ATOM 107 CA LEU A 9 39.239 18.523 24.777 1.00 0.00 C ATOM 108 C LEU A 9 37.968 19.354 25.076 1.00 0.00 C ATOM 109 O LEU A 9 36.852 18.836 25.073 1.00 0.00 O ATOM 110 CB LEU A 9 40.085 18.266 26.033 1.00 0.00 C ATOM 111 CG LEU A 9 39.411 17.364 27.083 1.00 0.00 C ATOM 112 CD1 LEU A 9 39.849 15.909 26.921 1.00 0.00 C ATOM 113 CD2 LEU A 9 39.796 17.828 28.489 1.00 0.00 C ATOM 0 H LEU A 9 40.984 19.500 24.139 1.00 0.00 H new ATOM 0 HA LEU A 9 38.931 17.551 24.392 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.029 17.810 25.733 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.326 19.223 26.496 1.00 0.00 H new ATOM 0 HG LEU A 9 38.333 17.434 26.938 1.00 0.00 H new ATOM 0 HD11 LEU A 9 39.358 15.295 27.676 1.00 0.00 H new ATOM 0 HD12 LEU A 9 39.573 15.554 25.928 1.00 0.00 H new ATOM 0 HD13 LEU A 9 40.930 15.839 27.044 1.00 0.00 H new ATOM 0 HD21 LEU A 9 39.316 17.186 29.228 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.878 17.772 28.607 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.468 18.857 28.635 1.00 0.00 H new ATOM 125 N GLY A 10 38.145 20.681 25.226 1.00 0.00 N ATOM 126 CA GLY A 10 37.067 21.638 25.468 1.00 0.00 C ATOM 127 C GLY A 10 36.134 21.695 24.245 1.00 0.00 C ATOM 128 O GLY A 10 34.922 21.680 24.430 1.00 0.00 O ATOM 0 H GLY A 10 39.065 21.119 25.180 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.503 21.347 26.354 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.483 22.626 25.665 1.00 0.00 H new ATOM 132 N LYS A 11 36.680 21.705 23.015 1.00 0.00 N ATOM 133 CA LYS A 11 35.877 21.695 21.766 1.00 0.00 C ATOM 134 C LYS A 11 35.095 20.384 21.680 1.00 0.00 C ATOM 135 O LYS A 11 33.909 20.440 21.397 1.00 0.00 O ATOM 136 CB LYS A 11 36.752 21.895 20.517 1.00 0.00 C ATOM 137 CG LYS A 11 37.409 23.281 20.405 1.00 0.00 C ATOM 138 CD LYS A 11 36.408 24.423 20.160 1.00 0.00 C ATOM 139 CE LYS A 11 37.083 25.799 20.059 1.00 0.00 C ATOM 140 NZ LYS A 11 37.590 26.264 21.370 1.00 0.00 N ATOM 0 H LYS A 11 37.687 21.720 22.853 1.00 0.00 H new ATOM 0 HA LYS A 11 35.181 22.533 21.798 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.534 21.136 20.514 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.140 21.726 19.631 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.963 23.486 21.321 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.134 23.265 19.591 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.858 24.226 19.240 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.679 24.440 20.970 1.00 0.00 H new ATOM 0 HE2 LYS A 11 37.908 25.747 19.349 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.370 26.525 19.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 38.038 27.196 21.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 36.799 26.338 22.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 38.289 25.585 21.733 1.00 0.00 H new ATOM 154 N LEU A 12 35.702 19.230 22.016 1.00 0.00 N ATOM 155 CA LEU A 12 35.039 17.931 22.039 1.00 0.00 C ATOM 156 C LEU A 12 33.879 17.989 23.045 1.00 0.00 C ATOM 157 O LEU A 12 32.782 17.517 22.738 1.00 0.00 O ATOM 158 CB LEU A 12 36.094 16.840 22.338 1.00 0.00 C ATOM 159 CG LEU A 12 35.568 15.399 22.350 1.00 0.00 C ATOM 160 CD1 LEU A 12 34.925 14.986 21.023 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.744 14.456 22.617 1.00 0.00 C ATOM 0 H LEU A 12 36.685 19.184 22.283 1.00 0.00 H new ATOM 0 HA LEU A 12 34.598 17.673 21.076 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.887 16.913 21.594 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.546 17.052 23.307 1.00 0.00 H new ATOM 0 HG LEU A 12 34.803 15.340 23.124 1.00 0.00 H new ATOM 0 HD11 LEU A 12 34.573 13.957 21.094 1.00 0.00 H new ATOM 0 HD12 LEU A 12 34.083 15.644 20.806 1.00 0.00 H new ATOM 0 HD13 LEU A 12 35.661 15.063 20.223 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.389 13.426 22.629 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.490 14.573 21.831 1.00 0.00 H new ATOM 0 HD23 LEU A 12 37.192 14.697 23.581 1.00 0.00 H new ATOM 173 N SER A 13 34.067 18.633 24.212 1.00 0.00 N ATOM 174 CA SER A 13 33.011 18.804 25.223 1.00 0.00 C ATOM 175 C SER A 13 31.902 19.686 24.657 1.00 0.00 C ATOM 176 O SER A 13 30.721 19.383 24.805 1.00 0.00 O ATOM 177 CB SER A 13 33.585 19.409 26.516 1.00 0.00 C ATOM 178 OG SER A 13 32.702 19.232 27.611 1.00 0.00 O ATOM 0 H SER A 13 34.959 19.050 24.479 1.00 0.00 H new ATOM 0 HA SER A 13 32.596 17.827 25.471 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.544 18.943 26.742 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.774 20.472 26.368 1.00 0.00 H new ATOM 0 HG SER A 13 33.097 19.626 28.417 1.00 0.00 H new