USER MOD reduce.3.24.130724 H: found=0, std=0, add=85, rem=0, adj=5 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= 0.943 K(o=1.8,f=0.024) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0 USER MOD Set 1.3: A 6 THR OG1 : rot -59:sc= 0.864 USER MOD Single : A 7 CYS SG : rot 63:sc= 0.291 USER MOD Single : A 11 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0769) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 46.536 26.270 25.813 1.00 0.00 N ATOM 23 CA ASN A 3 47.218 25.005 25.600 1.00 0.00 C ATOM 24 C ASN A 3 46.400 24.070 24.697 1.00 0.00 C ATOM 25 O ASN A 3 45.394 23.511 25.119 1.00 0.00 O ATOM 26 CB ASN A 3 47.550 24.367 26.949 1.00 0.00 C ATOM 27 CG ASN A 3 48.435 23.152 26.756 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.518 23.238 26.206 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.993 21.981 27.134 1.00 0.00 N ATOM 0 HA ASN A 3 48.154 25.190 25.074 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.053 25.093 27.588 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.630 24.078 27.458 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.555 21.146 26.968 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.087 21.903 27.595 1.00 0.00 H new ATOM 36 N LEU A 4 46.797 23.958 23.431 1.00 0.00 N ATOM 37 CA LEU A 4 46.132 23.166 22.382 1.00 0.00 C ATOM 38 C LEU A 4 45.576 21.785 22.792 1.00 0.00 C ATOM 39 O LEU A 4 44.400 21.530 22.528 1.00 0.00 O ATOM 40 CB LEU A 4 46.994 23.099 21.113 1.00 0.00 C ATOM 41 CG LEU A 4 46.192 22.814 19.823 1.00 0.00 C ATOM 42 CD1 LEU A 4 45.354 24.022 19.385 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.138 22.474 18.672 1.00 0.00 C ATOM 0 H LEU A 4 47.629 24.437 23.086 1.00 0.00 H new ATOM 0 HA LEU A 4 45.220 23.725 22.171 1.00 0.00 H new ATOM 0 HB2 LEU A 4 47.526 24.043 20.997 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.748 22.322 21.239 1.00 0.00 H new ATOM 0 HG LEU A 4 45.531 21.977 20.051 1.00 0.00 H new ATOM 0 HD11 LEU A 4 44.808 23.775 18.475 1.00 0.00 H new ATOM 0 HD12 LEU A 4 44.647 24.280 20.174 1.00 0.00 H new ATOM 0 HD13 LEU A 4 46.011 24.871 19.195 1.00 0.00 H new ATOM 0 HD21 LEU A 4 46.558 22.276 17.771 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.810 23.313 18.494 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.721 21.590 18.930 1.00 0.00 H new ATOM 55 N SER A 5 46.351 20.923 23.466 1.00 0.00 N ATOM 56 CA SER A 5 45.864 19.589 23.881 1.00 0.00 C ATOM 57 C SER A 5 44.657 19.731 24.820 1.00 0.00 C ATOM 58 O SER A 5 43.611 19.143 24.542 1.00 0.00 O ATOM 59 CB SER A 5 46.985 18.742 24.498 1.00 0.00 C ATOM 60 OG SER A 5 47.703 19.454 25.483 1.00 0.00 O ATOM 0 H SER A 5 47.314 21.120 23.737 1.00 0.00 H new ATOM 0 HA SER A 5 45.532 19.053 22.992 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.558 17.842 24.940 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.669 18.418 23.713 1.00 0.00 H new ATOM 0 HG SER A 5 48.407 18.881 25.853 1.00 0.00 H new ATOM 66 N THR A 6 44.751 20.546 25.874 1.00 0.00 N ATOM 67 CA THR A 6 43.600 20.772 26.765 1.00 0.00 C ATOM 68 C THR A 6 42.455 21.481 26.020 1.00 0.00 C ATOM 69 O THR A 6 41.297 21.179 26.324 1.00 0.00 O ATOM 70 CB THR A 6 43.965 21.544 28.056 1.00 0.00 C ATOM 71 OG1 THR A 6 45.364 21.698 28.267 1.00 0.00 O ATOM 72 CG2 THR A 6 43.459 20.783 29.289 1.00 0.00 C ATOM 0 H THR A 6 45.596 21.055 26.132 1.00 0.00 H new ATOM 0 HA THR A 6 43.265 19.783 27.078 1.00 0.00 H new ATOM 0 HB THR A 6 43.504 22.523 27.926 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.786 20.815 28.317 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.722 21.336 30.191 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.376 20.676 29.231 1.00 0.00 H new ATOM 0 HG23 THR A 6 43.920 19.796 29.322 1.00 0.00 H new ATOM 80 N CYS A 7 42.740 22.335 25.033 1.00 0.00 N ATOM 81 CA CYS A 7 41.714 23.014 24.213 1.00 0.00 C ATOM 82 C CYS A 7 40.946 21.967 23.390 1.00 0.00 C ATOM 83 O CYS A 7 39.741 22.094 23.207 1.00 0.00 O ATOM 84 CB CYS A 7 42.307 24.105 23.358 1.00 0.00 C ATOM 85 SG CYS A 7 43.042 25.504 24.250 1.00 0.00 S ATOM 0 H CYS A 7 43.695 22.581 24.773 1.00 0.00 H new ATOM 0 HA CYS A 7 41.006 23.516 24.873 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.073 23.664 22.720 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.527 24.488 22.700 1.00 0.00 H new ATOM 0 HG CYS A 7 44.045 25.085 24.964 1.00 0.00 H new ATOM 90 N VAL A 8 41.617 20.896 22.932 1.00 0.00 N ATOM 91 CA VAL A 8 40.954 19.830 22.121 1.00 0.00 C ATOM 92 C VAL A 8 40.033 19.064 23.112 1.00 0.00 C ATOM 93 O VAL A 8 38.919 18.759 22.735 1.00 0.00 O ATOM 94 CB VAL A 8 41.973 18.901 21.424 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.349 17.611 20.859 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.582 19.644 20.221 1.00 0.00 C ATOM 0 H VAL A 8 42.610 20.735 23.101 1.00 0.00 H new ATOM 0 HA VAL A 8 40.379 20.259 21.300 1.00 0.00 H new ATOM 0 HB VAL A 8 42.704 18.632 22.186 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.124 17.009 20.385 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.893 17.042 21.669 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.587 17.867 20.123 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.303 18.997 19.721 1.00 0.00 H new ATOM 0 HG22 VAL A 8 41.791 19.914 19.522 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.084 20.547 20.567 1.00 0.00 H new ATOM 106 N LEU A 9 40.461 18.815 24.347 1.00 0.00 N ATOM 107 CA LEU A 9 39.598 18.114 25.327 1.00 0.00 C ATOM 108 C LEU A 9 38.377 19.031 25.571 1.00 0.00 C ATOM 109 O LEU A 9 37.251 18.552 25.606 1.00 0.00 O ATOM 110 CB LEU A 9 40.374 17.806 26.619 1.00 0.00 C ATOM 111 CG LEU A 9 41.485 16.750 26.464 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.286 16.631 27.758 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.925 15.369 26.129 1.00 0.00 C ATOM 0 H LEU A 9 41.381 19.078 24.700 1.00 0.00 H new ATOM 0 HA LEU A 9 39.266 17.146 24.951 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.818 18.730 26.989 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.670 17.465 27.378 1.00 0.00 H new ATOM 0 HG LEU A 9 42.119 17.084 25.643 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.068 15.881 27.634 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.740 17.593 27.995 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.623 16.333 28.570 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.745 14.658 26.029 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.258 15.044 26.927 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.372 15.418 25.191 1.00 0.00 H new ATOM 125 N GLY A 10 38.596 20.356 25.565 1.00 0.00 N ATOM 126 CA GLY A 10 37.551 21.385 25.693 1.00 0.00 C ATOM 127 C GLY A 10 36.583 21.318 24.508 1.00 0.00 C ATOM 128 O GLY A 10 35.387 21.547 24.680 1.00 0.00 O ATOM 0 H GLY A 10 39.531 20.752 25.468 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.004 21.242 26.625 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.009 22.373 25.740 1.00 0.00 H new ATOM 132 N LYS A 11 37.087 21.029 23.295 1.00 0.00 N ATOM 133 CA LYS A 11 36.270 20.901 22.062 1.00 0.00 C ATOM 134 C LYS A 11 35.354 19.673 22.264 1.00 0.00 C ATOM 135 O LYS A 11 34.183 19.801 21.943 1.00 0.00 O ATOM 136 CB LYS A 11 37.080 20.724 20.775 1.00 0.00 C ATOM 137 CG LYS A 11 37.717 22.006 20.225 1.00 0.00 C ATOM 138 CD LYS A 11 36.689 23.085 19.847 1.00 0.00 C ATOM 139 CE LYS A 11 37.248 24.124 18.861 1.00 0.00 C ATOM 140 NZ LYS A 11 38.564 24.649 19.290 1.00 0.00 N ATOM 0 H LYS A 11 38.083 20.875 23.135 1.00 0.00 H new ATOM 0 HA LYS A 11 35.720 21.832 21.926 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.869 19.995 20.958 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.428 20.303 20.009 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.401 22.412 20.970 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.313 21.759 19.346 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.814 22.607 19.406 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.354 23.593 20.751 1.00 0.00 H new ATOM 0 HE2 LYS A 11 37.343 23.672 17.874 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.542 24.949 18.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 38.817 25.472 18.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 38.515 24.935 20.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 39.286 23.909 19.177 1.00 0.00 H new ATOM 154 N LEU A 12 35.858 18.562 22.809 1.00 0.00 N ATOM 155 CA LEU A 12 35.031 17.362 23.064 1.00 0.00 C ATOM 156 C LEU A 12 33.901 17.783 24.026 1.00 0.00 C ATOM 157 O LEU A 12 32.748 17.478 23.746 1.00 0.00 O ATOM 158 CB LEU A 12 35.859 16.198 23.618 1.00 0.00 C ATOM 159 CG LEU A 12 36.735 15.504 22.560 1.00 0.00 C ATOM 160 CD1 LEU A 12 37.759 14.611 23.253 1.00 0.00 C ATOM 161 CD2 LEU A 12 35.895 14.628 21.630 1.00 0.00 C ATOM 0 H LEU A 12 36.835 18.461 23.085 1.00 0.00 H new ATOM 0 HA LEU A 12 34.610 16.990 22.130 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.498 16.567 24.420 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.186 15.463 24.059 1.00 0.00 H new ATOM 0 HG LEU A 12 37.226 16.281 21.974 1.00 0.00 H new ATOM 0 HD11 LEU A 12 38.379 14.119 22.504 1.00 0.00 H new ATOM 0 HD12 LEU A 12 38.389 15.217 23.904 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.242 13.857 23.847 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.543 14.152 20.894 1.00 0.00 H new ATOM 0 HD22 LEU A 12 35.385 13.862 22.214 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.157 15.245 21.118 1.00 0.00 H new ATOM 173 N SER A 13 34.189 18.552 25.086 1.00 0.00 N ATOM 174 CA SER A 13 33.144 19.022 26.018 1.00 0.00 C ATOM 175 C SER A 13 32.135 19.906 25.236 1.00 0.00 C ATOM 176 O SER A 13 30.937 19.720 25.367 1.00 0.00 O ATOM 177 CB SER A 13 33.732 19.869 27.164 1.00 0.00 C ATOM 178 OG SER A 13 34.803 19.234 27.838 1.00 0.00 O ATOM 0 H SER A 13 35.131 18.863 25.322 1.00 0.00 H new ATOM 0 HA SER A 13 32.662 18.144 26.447 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.079 20.821 26.762 1.00 0.00 H new ATOM 0 HB3 SER A 13 32.943 20.094 27.882 1.00 0.00 H new ATOM 0 HG SER A 13 35.134 19.819 28.551 1.00 0.00 H new