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= 0.997 X(o=1.9,f=1.8) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.0842 USER MOD Set 1.3: A 6 THR OG1 : rot 180:sc= 0.826 USER MOD Single : A 7 CYS SG : rot 59:sc= 0.458 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 46.596 25.669 27.000 1.00 0.00 N ATOM 23 CA ASN A 3 47.292 24.408 26.706 1.00 0.00 C ATOM 24 C ASN A 3 46.470 23.672 25.632 1.00 0.00 C ATOM 25 O ASN A 3 45.439 23.098 25.964 1.00 0.00 O ATOM 26 CB ASN A 3 47.497 23.611 28.000 1.00 0.00 C ATOM 27 CG ASN A 3 48.211 22.299 27.711 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.367 22.274 27.325 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.547 21.178 27.850 1.00 0.00 N ATOM 0 HA ASN A 3 48.294 24.569 26.309 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.079 24.200 28.708 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.533 23.412 28.468 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.998 20.288 27.635 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.580 21.195 28.173 1.00 0.00 H new ATOM 36 N LEU A 4 46.925 23.691 24.376 1.00 0.00 N ATOM 37 CA LEU A 4 46.291 23.069 23.213 1.00 0.00 C ATOM 38 C LEU A 4 45.642 21.691 23.440 1.00 0.00 C ATOM 39 O LEU A 4 44.465 21.500 23.125 1.00 0.00 O ATOM 40 CB LEU A 4 47.240 23.071 21.998 1.00 0.00 C ATOM 41 CG LEU A 4 47.618 24.465 21.451 1.00 0.00 C ATOM 42 CD1 LEU A 4 48.648 24.312 20.334 1.00 0.00 C ATOM 43 CD2 LEU A 4 46.413 25.219 20.886 1.00 0.00 C ATOM 0 H LEU A 4 47.793 24.167 24.131 1.00 0.00 H new ATOM 0 HA LEU A 4 45.434 23.709 23.003 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.156 22.548 22.274 1.00 0.00 H new ATOM 0 HB3 LEU A 4 46.775 22.499 21.195 1.00 0.00 H new ATOM 0 HG LEU A 4 48.019 25.036 22.288 1.00 0.00 H new ATOM 0 HD11 LEU A 4 48.915 25.296 19.948 1.00 0.00 H new ATOM 0 HD12 LEU A 4 49.539 23.822 20.726 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.226 23.709 19.530 1.00 0.00 H new ATOM 0 HD21 LEU A 4 46.734 26.192 20.515 1.00 0.00 H new ATOM 0 HD22 LEU A 4 45.975 24.646 20.069 1.00 0.00 H new ATOM 0 HD23 LEU A 4 45.670 25.357 21.671 1.00 0.00 H new ATOM 55 N SER A 5 46.391 20.707 23.970 1.00 0.00 N ATOM 56 CA SER A 5 45.831 19.377 24.296 1.00 0.00 C ATOM 57 C SER A 5 44.578 19.424 25.183 1.00 0.00 C ATOM 58 O SER A 5 43.567 18.828 24.825 1.00 0.00 O ATOM 59 CB SER A 5 46.890 18.400 24.799 1.00 0.00 C ATOM 60 OG SER A 5 47.576 18.935 25.901 1.00 0.00 O ATOM 0 H SER A 5 47.384 20.805 24.182 1.00 0.00 H new ATOM 0 HA SER A 5 45.476 18.977 23.346 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.419 17.458 25.080 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.595 18.177 23.999 1.00 0.00 H new ATOM 0 HG SER A 5 48.249 18.294 26.210 1.00 0.00 H new ATOM 66 N THR A 6 44.615 20.166 26.293 1.00 0.00 N ATOM 67 CA THR A 6 43.461 20.356 27.190 1.00 0.00 C ATOM 68 C THR A 6 42.317 21.103 26.456 1.00 0.00 C ATOM 69 O THR A 6 41.129 20.768 26.630 1.00 0.00 O ATOM 70 CB THR A 6 43.830 21.121 28.471 1.00 0.00 C ATOM 71 OG1 THR A 6 45.021 20.598 28.997 1.00 0.00 O ATOM 72 CG2 THR A 6 42.762 20.968 29.539 1.00 0.00 C ATOM 0 H THR A 6 45.453 20.659 26.601 1.00 0.00 H new ATOM 0 HA THR A 6 43.127 19.360 27.481 1.00 0.00 H new ATOM 0 HB THR A 6 43.933 22.173 28.206 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.260 21.085 29.813 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.057 21.522 30.430 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.815 21.358 29.165 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.646 19.913 29.789 1.00 0.00 H new ATOM 80 N CYS A 7 42.683 22.082 25.599 1.00 0.00 N ATOM 81 CA CYS A 7 41.609 22.775 24.849 1.00 0.00 C ATOM 82 C CYS A 7 40.908 21.784 23.898 1.00 0.00 C ATOM 83 O CYS A 7 39.687 21.815 23.779 1.00 0.00 O ATOM 84 CB CYS A 7 42.224 24.005 24.140 1.00 0.00 C ATOM 85 SG CYS A 7 43.049 25.149 25.233 1.00 0.00 S ATOM 0 H CYS A 7 43.637 22.394 25.416 1.00 0.00 H new ATOM 0 HA CYS A 7 40.828 23.144 25.514 1.00 0.00 H new ATOM 0 HB2 CYS A 7 42.936 23.659 23.391 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.434 24.535 23.608 1.00 0.00 H new ATOM 0 HG CYS A 7 44.001 24.533 25.868 1.00 0.00 H new ATOM 90 N VAL A 8 41.636 20.931 23.145 1.00 0.00 N ATOM 91 CA VAL A 8 41.108 19.993 22.148 1.00 0.00 C ATOM 92 C VAL A 8 40.298 18.994 22.933 1.00 0.00 C ATOM 93 O VAL A 8 39.203 18.674 22.472 1.00 0.00 O ATOM 94 CB VAL A 8 42.190 19.357 21.281 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.629 18.225 20.429 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.849 20.373 20.368 1.00 0.00 C ATOM 0 H VAL A 8 42.652 20.880 23.224 1.00 0.00 H new ATOM 0 HA VAL A 8 40.489 20.506 21.412 1.00 0.00 H new ATOM 0 HB VAL A 8 42.936 18.958 21.969 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.427 17.795 19.824 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.210 17.455 21.077 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.848 18.614 19.776 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.614 19.880 19.767 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.099 20.812 19.711 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.309 21.157 20.969 1.00 0.00 H new ATOM 106 N LEU A 9 40.805 18.550 24.094 1.00 0.00 N ATOM 107 CA LEU A 9 39.993 17.617 24.928 1.00 0.00 C ATOM 108 C LEU A 9 38.635 18.297 25.233 1.00 0.00 C ATOM 109 O LEU A 9 37.588 17.664 25.118 1.00 0.00 O ATOM 110 CB LEU A 9 40.743 17.183 26.220 1.00 0.00 C ATOM 111 CG LEU A 9 41.873 16.159 25.975 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.779 16.047 27.190 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.323 14.773 25.670 1.00 0.00 C ATOM 0 H LEU A 9 41.720 18.797 24.471 1.00 0.00 H new ATOM 0 HA LEU A 9 39.817 16.693 24.377 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.165 18.067 26.698 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.024 16.756 26.919 1.00 0.00 H new ATOM 0 HG LEU A 9 42.436 16.523 25.116 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.566 15.320 26.991 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.227 17.018 27.400 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.195 15.723 28.051 1.00 0.00 H new ATOM 0 HD21 LEU A 9 42.149 14.082 25.504 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.724 14.426 26.512 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.701 14.817 24.776 1.00 0.00 H new ATOM 125 N GLY A 10 38.657 19.552 25.714 1.00 0.00 N ATOM 126 CA GLY A 10 37.469 20.314 26.104 1.00 0.00 C ATOM 127 C GLY A 10 36.535 20.407 24.890 1.00 0.00 C ATOM 128 O GLY A 10 35.353 20.204 25.061 1.00 0.00 O ATOM 0 H GLY A 10 39.524 20.073 25.844 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.962 19.826 26.937 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.752 21.311 26.443 1.00 0.00 H new ATOM 132 N LYS A 11 37.089 20.574 23.690 1.00 0.00 N ATOM 133 CA LYS A 11 36.271 20.597 22.449 1.00 0.00 C ATOM 134 C LYS A 11 35.664 19.235 22.178 1.00 0.00 C ATOM 135 O LYS A 11 34.477 19.166 21.893 1.00 0.00 O ATOM 136 CB LYS A 11 37.103 21.092 21.228 1.00 0.00 C ATOM 137 CG LYS A 11 37.003 22.613 21.022 1.00 0.00 C ATOM 138 CD LYS A 11 35.617 23.035 20.493 1.00 0.00 C ATOM 139 CE LYS A 11 35.565 24.535 20.222 1.00 0.00 C ATOM 140 NZ LYS A 11 34.222 24.914 19.729 1.00 0.00 N ATOM 0 H LYS A 11 38.090 20.695 23.537 1.00 0.00 H new ATOM 0 HA LYS A 11 35.458 21.307 22.601 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.148 20.816 21.369 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.758 20.584 20.328 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.200 23.120 21.966 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.772 22.935 20.320 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.393 22.489 19.577 1.00 0.00 H new ATOM 0 HD3 LYS A 11 34.850 22.767 21.220 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.795 25.086 21.134 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.322 24.806 19.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 34.195 25.938 19.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 34.018 24.400 18.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 33.508 24.671 20.445 1.00 0.00 H new ATOM 154 N LEU A 12 36.414 18.129 22.279 1.00 0.00 N ATOM 155 CA LEU A 12 35.902 16.728 22.118 1.00 0.00 C ATOM 156 C LEU A 12 34.693 16.531 23.054 1.00 0.00 C ATOM 157 O LEU A 12 33.626 16.085 22.622 1.00 0.00 O ATOM 158 CB LEU A 12 36.997 15.718 22.338 1.00 0.00 C ATOM 159 CG LEU A 12 38.030 15.648 21.225 1.00 0.00 C ATOM 160 CD1 LEU A 12 39.233 14.835 21.692 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.468 14.976 19.977 1.00 0.00 C ATOM 0 H LEU A 12 37.414 18.165 22.478 1.00 0.00 H new ATOM 0 HA LEU A 12 35.564 16.567 21.094 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.506 15.952 23.273 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.545 14.733 22.458 1.00 0.00 H new ATOM 0 HG LEU A 12 38.316 16.671 20.982 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.972 14.786 20.892 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.676 15.311 22.567 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.912 13.826 21.951 1.00 0.00 H new ATOM 0 HD21 LEU A 12 38.236 14.945 19.204 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.156 13.960 20.220 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.610 15.542 19.614 1.00 0.00 H new ATOM 173 N SER A 13 34.816 16.935 24.331 1.00 0.00 N ATOM 174 CA SER A 13 33.722 16.818 25.326 1.00 0.00 C ATOM 175 C SER A 13 32.558 17.790 24.903 1.00 0.00 C ATOM 176 O SER A 13 31.391 17.392 24.976 1.00 0.00 O ATOM 177 CB SER A 13 34.185 17.231 26.724 1.00 0.00 C ATOM 178 OG SER A 13 35.185 16.339 27.139 1.00 0.00 O ATOM 0 H SER A 13 35.669 17.350 24.706 1.00 0.00 H new ATOM 0 HA SER A 13 33.398 15.778 25.353 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.568 18.251 26.711 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.348 17.214 27.422 1.00 0.00 H new ATOM 0 HG SER A 13 35.496 16.589 28.034 1.00 0.00 H new