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= 0.915 K(o=1.8,f=1.1) USER MOD Set 1.2: A 6 THR OG1 : rot -179:sc= 0.852 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 CYS SG : rot 68:sc= 0.0139 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 47.116 24.396 27.920 1.00 0.00 N ATOM 23 CA ASN A 3 47.408 23.015 27.504 1.00 0.00 C ATOM 24 C ASN A 3 46.576 22.625 26.269 1.00 0.00 C ATOM 25 O ASN A 3 45.440 22.160 26.397 1.00 0.00 O ATOM 26 CB ASN A 3 47.228 22.048 28.683 1.00 0.00 C ATOM 27 CG ASN A 3 47.928 20.729 28.383 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.072 20.696 27.969 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.276 19.606 28.552 1.00 0.00 N ATOM 0 HA ASN A 3 48.453 22.947 27.201 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.638 22.489 29.592 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.167 21.874 28.863 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.727 18.717 28.337 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.317 19.620 28.898 1.00 0.00 H new ATOM 36 N LEU A 4 47.146 22.806 25.074 1.00 0.00 N ATOM 37 CA LEU A 4 46.554 22.560 23.759 1.00 0.00 C ATOM 38 C LEU A 4 45.760 21.249 23.653 1.00 0.00 C ATOM 39 O LEU A 4 44.613 21.263 23.198 1.00 0.00 O ATOM 40 CB LEU A 4 47.627 22.659 22.660 1.00 0.00 C ATOM 41 CG LEU A 4 48.270 24.047 22.492 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.495 23.934 21.585 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.311 25.057 21.850 1.00 0.00 C ATOM 0 H LEU A 4 48.102 23.153 24.997 1.00 0.00 H new ATOM 0 HA LEU A 4 45.813 23.346 23.612 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.414 21.936 22.877 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.179 22.367 21.710 1.00 0.00 H new ATOM 0 HG LEU A 4 48.537 24.397 23.489 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.951 24.917 21.465 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.217 23.251 22.032 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.192 23.554 20.610 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.810 26.021 21.752 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.014 24.701 20.864 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.426 25.168 22.477 1.00 0.00 H new ATOM 55 N SER A 5 46.341 20.123 24.090 1.00 0.00 N ATOM 56 CA SER A 5 45.677 18.817 24.076 1.00 0.00 C ATOM 57 C SER A 5 44.391 18.832 24.900 1.00 0.00 C ATOM 58 O SER A 5 43.364 18.366 24.412 1.00 0.00 O ATOM 59 CB SER A 5 46.626 17.701 24.524 1.00 0.00 C ATOM 60 OG SER A 5 47.216 18.002 25.781 1.00 0.00 O ATOM 0 H SER A 5 47.289 20.095 24.464 1.00 0.00 H new ATOM 0 HA SER A 5 45.394 18.605 23.045 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.079 16.761 24.592 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.407 17.562 23.777 1.00 0.00 H new ATOM 0 HG SER A 5 47.816 17.273 26.044 1.00 0.00 H new ATOM 66 N THR A 6 44.404 19.388 26.119 1.00 0.00 N ATOM 67 CA THR A 6 43.196 19.498 26.952 1.00 0.00 C ATOM 68 C THR A 6 42.199 20.465 26.302 1.00 0.00 C ATOM 69 O THR A 6 41.003 20.201 26.355 1.00 0.00 O ATOM 70 CB THR A 6 43.488 19.939 28.398 1.00 0.00 C ATOM 71 OG1 THR A 6 44.522 19.163 28.952 1.00 0.00 O ATOM 72 CG2 THR A 6 42.289 19.747 29.328 1.00 0.00 C ATOM 0 H THR A 6 45.243 19.771 26.554 1.00 0.00 H new ATOM 0 HA THR A 6 42.768 18.497 27.012 1.00 0.00 H new ATOM 0 HB THR A 6 43.749 20.995 28.329 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.685 19.447 29.876 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.553 20.074 30.334 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.448 20.336 28.963 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.011 18.693 29.351 1.00 0.00 H new ATOM 80 N CYS A 7 42.647 21.557 25.665 1.00 0.00 N ATOM 81 CA CYS A 7 41.748 22.492 24.968 1.00 0.00 C ATOM 82 C CYS A 7 41.043 21.765 23.800 1.00 0.00 C ATOM 83 O CYS A 7 39.832 21.893 23.638 1.00 0.00 O ATOM 84 CB CYS A 7 42.512 23.728 24.457 1.00 0.00 C ATOM 85 SG CYS A 7 43.289 24.811 25.699 1.00 0.00 S ATOM 0 H CYS A 7 43.632 21.816 25.618 1.00 0.00 H new ATOM 0 HA CYS A 7 40.997 22.842 25.677 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.291 23.384 23.777 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.820 24.332 23.870 1.00 0.00 H new ATOM 0 HG CYS A 7 44.271 24.180 26.271 1.00 0.00 H new ATOM 90 N VAL A 8 41.779 20.976 23.000 1.00 0.00 N ATOM 91 CA VAL A 8 41.251 20.170 21.876 1.00 0.00 C ATOM 92 C VAL A 8 40.305 19.098 22.398 1.00 0.00 C ATOM 93 O VAL A 8 39.191 18.990 21.896 1.00 0.00 O ATOM 94 CB VAL A 8 42.383 19.579 21.024 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.892 18.531 20.017 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.053 20.698 20.219 1.00 0.00 C ATOM 0 H VAL A 8 42.787 20.875 23.117 1.00 0.00 H new ATOM 0 HA VAL A 8 40.682 20.826 21.217 1.00 0.00 H new ATOM 0 HB VAL A 8 43.072 19.099 21.720 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.739 18.151 19.445 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.416 17.708 20.551 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.172 18.988 19.338 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.857 20.279 19.614 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.316 21.169 19.568 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.463 21.442 20.902 1.00 0.00 H new ATOM 106 N LEU A 9 40.698 18.304 23.403 1.00 0.00 N ATOM 107 CA LEU A 9 39.807 17.287 24.005 1.00 0.00 C ATOM 108 C LEU A 9 38.554 18.000 24.557 1.00 0.00 C ATOM 109 O LEU A 9 37.454 17.492 24.362 1.00 0.00 O ATOM 110 CB LEU A 9 40.525 16.484 25.096 1.00 0.00 C ATOM 111 CG LEU A 9 41.555 15.473 24.574 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.318 14.868 25.752 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.908 14.323 23.802 1.00 0.00 C ATOM 0 H LEU A 9 41.628 18.342 23.821 1.00 0.00 H new ATOM 0 HA LEU A 9 39.509 16.567 23.242 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.027 17.179 25.769 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.779 15.951 25.686 1.00 0.00 H new ATOM 0 HG LEU A 9 42.217 16.017 23.900 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.050 14.150 25.381 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.831 15.660 26.298 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.618 14.362 26.418 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.681 13.637 23.455 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.216 13.790 24.455 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.365 14.721 22.945 1.00 0.00 H new ATOM 125 N GLY A 10 38.715 19.179 25.157 1.00 0.00 N ATOM 126 CA GLY A 10 37.630 20.013 25.677 1.00 0.00 C ATOM 127 C GLY A 10 36.671 20.352 24.524 1.00 0.00 C ATOM 128 O GLY A 10 35.461 20.289 24.720 1.00 0.00 O ATOM 0 H GLY A 10 39.636 19.595 25.300 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.097 19.488 26.470 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.032 20.927 26.114 1.00 0.00 H new ATOM 132 N LYS A 11 37.191 20.707 23.333 1.00 0.00 N ATOM 133 CA LYS A 11 36.370 21.057 22.166 1.00 0.00 C ATOM 134 C LYS A 11 35.610 19.791 21.735 1.00 0.00 C ATOM 135 O LYS A 11 34.415 19.859 21.471 1.00 0.00 O ATOM 136 CB LYS A 11 37.212 21.620 21.009 1.00 0.00 C ATOM 137 CG LYS A 11 37.583 23.096 21.191 1.00 0.00 C ATOM 138 CD LYS A 11 36.343 23.998 21.140 1.00 0.00 C ATOM 139 CE LYS A 11 36.734 25.469 20.962 1.00 0.00 C ATOM 140 NZ LYS A 11 35.527 26.300 20.796 1.00 0.00 N ATOM 0 H LYS A 11 38.194 20.758 23.157 1.00 0.00 H new ATOM 0 HA LYS A 11 35.672 21.849 22.438 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.125 21.032 20.914 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.659 21.504 20.077 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.092 23.229 22.146 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.284 23.395 20.412 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.699 23.688 20.317 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.767 23.881 22.058 1.00 0.00 H new ATOM 0 HE2 LYS A 11 37.302 25.809 21.828 1.00 0.00 H new ATOM 0 HE3 LYS A 11 37.382 25.578 20.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 35.804 27.295 20.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 35.001 25.984 19.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 34.924 26.208 21.638 1.00 0.00 H new ATOM 154 N LEU A 12 36.260 18.627 21.673 1.00 0.00 N ATOM 155 CA LEU A 12 35.583 17.355 21.316 1.00 0.00 C ATOM 156 C LEU A 12 34.473 17.089 22.337 1.00 0.00 C ATOM 157 O LEU A 12 33.363 16.738 21.957 1.00 0.00 O ATOM 158 CB LEU A 12 36.586 16.198 21.148 1.00 0.00 C ATOM 159 CG LEU A 12 37.627 16.422 20.043 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.547 15.208 19.955 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.017 16.644 18.657 1.00 0.00 C ATOM 0 H LEU A 12 37.257 18.527 21.864 1.00 0.00 H new ATOM 0 HA LEU A 12 35.113 17.438 20.336 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.105 16.042 22.094 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.035 15.283 20.932 1.00 0.00 H new ATOM 0 HG LEU A 12 38.166 17.328 20.320 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.286 15.368 19.170 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.055 15.067 20.909 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.958 14.321 19.723 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.814 16.795 17.929 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.428 15.771 18.375 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.374 17.524 18.679 1.00 0.00 H new ATOM 173 N SER A 13 34.723 17.325 23.638 1.00 0.00 N ATOM 174 CA SER A 13 33.732 17.177 24.722 1.00 0.00 C ATOM 175 C SER A 13 32.615 18.221 24.590 1.00 0.00 C ATOM 176 O SER A 13 31.462 17.916 24.883 1.00 0.00 O ATOM 177 CB SER A 13 34.385 17.299 26.108 1.00 0.00 C ATOM 178 OG SER A 13 35.203 16.188 26.364 1.00 0.00 O ATOM 0 H SER A 13 35.637 17.630 23.973 1.00 0.00 H new ATOM 0 HA SER A 13 33.304 16.179 24.627 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.976 18.213 26.159 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.614 17.375 26.875 1.00 0.00 H new ATOM 0 HG SER A 13 35.613 16.281 27.249 1.00 0.00 H new