USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 78 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 Single : A 4 SER OG : rot 27:sc= 0.327 USER MOD Single : A 5 HIS : no HD1:sc= -1.26 X(o=-1.3,f=-0.97) USER MOD Single : A 8 CYS SG : rot 180:sc= 0.0131 USER MOD Single : A 9 SER OG : rot 180:sc=0.000511 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N SER A 4 -3.367 3.707 0.455 1.00 0.00 N ATOM 31 CA SER A 4 -4.447 3.832 1.403 1.00 0.00 C ATOM 32 C SER A 4 -5.341 2.574 1.322 1.00 0.00 C ATOM 33 O SER A 4 -6.387 2.482 1.971 1.00 0.00 O ATOM 34 CB SER A 4 -5.270 5.070 1.047 1.00 0.00 C ATOM 35 OG SER A 4 -4.416 6.192 0.818 1.00 0.00 O ATOM 0 HA SER A 4 -4.052 3.929 2.414 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.867 4.873 0.157 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.967 5.295 1.855 1.00 0.00 H new ATOM 0 HG SER A 4 -3.537 5.878 0.519 1.00 0.00 H new ATOM 41 N HIS A 5 -4.916 1.607 0.539 1.00 0.00 N ATOM 42 CA HIS A 5 -5.683 0.415 0.316 1.00 0.00 C ATOM 43 C HIS A 5 -4.791 -0.809 0.489 1.00 0.00 C ATOM 44 O HIS A 5 -3.763 -0.920 -0.190 1.00 0.00 O ATOM 45 CB HIS A 5 -6.329 0.460 -1.083 1.00 0.00 C ATOM 46 CG HIS A 5 -7.233 -0.696 -1.395 1.00 0.00 C ATOM 47 ND1 HIS A 5 -8.474 -0.879 -0.829 1.00 0.00 N ATOM 48 CD2 HIS A 5 -7.046 -1.739 -2.222 1.00 0.00 C ATOM 49 CE1 HIS A 5 -8.994 -2.008 -1.312 1.00 0.00 C ATOM 50 NE2 HIS A 5 -8.160 -2.574 -2.170 1.00 0.00 N ATOM 0 H HIS A 5 -4.026 1.631 0.041 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.487 0.350 1.049 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.899 1.384 -1.175 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -5.538 0.497 -1.832 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -6.170 -1.904 -2.831 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -9.961 -2.405 -1.041 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -8.303 -3.442 -2.686 1.00 0.00 H new ATOM 58 N PRO A 6 -5.216 -1.747 1.389 1.00 0.00 N ATOM 59 CA PRO A 6 -4.481 -2.953 1.816 1.00 0.00 C ATOM 60 C PRO A 6 -3.438 -3.530 0.840 1.00 0.00 C ATOM 61 O PRO A 6 -2.276 -3.719 1.221 1.00 0.00 O ATOM 62 CB PRO A 6 -5.608 -3.939 2.047 1.00 0.00 C ATOM 63 CG PRO A 6 -6.705 -3.107 2.626 1.00 0.00 C ATOM 64 CD PRO A 6 -6.519 -1.695 2.095 1.00 0.00 C ATOM 0 HA PRO A 6 -3.851 -2.721 2.675 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.918 -4.416 1.117 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.308 -4.735 2.729 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.680 -3.501 2.340 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.664 -3.118 3.715 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.327 -1.412 1.421 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.507 -0.963 2.903 1.00 0.00 H new ATOM 72 N VAL A 7 -3.836 -3.800 -0.394 1.00 0.00 N ATOM 73 CA VAL A 7 -2.928 -4.422 -1.352 1.00 0.00 C ATOM 74 C VAL A 7 -1.726 -3.536 -1.721 1.00 0.00 C ATOM 75 O VAL A 7 -0.596 -4.012 -1.732 1.00 0.00 O ATOM 76 CB VAL A 7 -3.645 -4.974 -2.617 1.00 0.00 C ATOM 77 CG1 VAL A 7 -4.555 -6.129 -2.233 1.00 0.00 C ATOM 78 CG2 VAL A 7 -4.454 -3.895 -3.314 1.00 0.00 C ATOM 0 H VAL A 7 -4.769 -3.602 -0.755 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.525 -5.286 -0.823 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.879 -5.323 -3.310 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.054 -6.511 -3.124 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.963 -6.924 -1.780 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -5.302 -5.782 -1.519 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.941 -4.316 -4.193 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.210 -3.509 -2.631 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -3.792 -3.084 -3.619 1.00 0.00 H new ATOM 88 N CYS A 8 -1.948 -2.249 -1.941 1.00 0.00 N ATOM 89 CA CYS A 8 -0.850 -1.357 -2.311 1.00 0.00 C ATOM 90 C CYS A 8 -0.035 -1.038 -1.061 1.00 0.00 C ATOM 91 O CYS A 8 1.188 -0.854 -1.121 1.00 0.00 O ATOM 92 CB CYS A 8 -1.369 -0.051 -2.901 1.00 0.00 C ATOM 93 SG CYS A 8 -2.790 -0.207 -4.040 1.00 0.00 S ATOM 0 H CYS A 8 -2.861 -1.800 -1.872 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.239 -1.857 -3.062 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.654 0.609 -2.082 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.552 0.436 -3.433 1.00 0.00 H new ATOM 0 HG CYS A 8 -3.134 0.971 -4.468 1.00 0.00 H new ATOM 98 N SER A 9 -0.723 -1.014 0.079 1.00 0.00 N ATOM 99 CA SER A 9 -0.119 -0.752 1.367 1.00 0.00 C ATOM 100 C SER A 9 0.883 -1.868 1.748 1.00 0.00 C ATOM 101 O SER A 9 1.822 -1.656 2.520 1.00 0.00 O ATOM 102 CB SER A 9 -1.220 -0.666 2.409 1.00 0.00 C ATOM 103 OG SER A 9 -2.224 0.230 1.985 1.00 0.00 O ATOM 0 H SER A 9 -1.728 -1.179 0.126 1.00 0.00 H new ATOM 0 HA SER A 9 0.431 0.188 1.320 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.651 -1.653 2.576 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.805 -0.334 3.361 1.00 0.00 H new ATOM 0 HG SER A 9 -2.929 0.276 2.664 1.00 0.00 H new ATOM 109 N ALA A 10 0.665 -3.059 1.207 1.00 0.00 N ATOM 110 CA ALA A 10 1.551 -4.182 1.455 1.00 0.00 C ATOM 111 C ALA A 10 2.680 -4.208 0.436 1.00 0.00 C ATOM 112 O ALA A 10 3.687 -4.904 0.615 1.00 0.00 O ATOM 113 CB ALA A 10 0.778 -5.485 1.437 1.00 0.00 C ATOM 0 H ALA A 10 -0.121 -3.270 0.592 1.00 0.00 H new ATOM 0 HA ALA A 10 1.990 -4.062 2.445 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.459 -6.315 1.625 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.010 -5.463 2.211 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.307 -5.615 0.463 1.00 0.00 H new ATOM 119 N MET A 11 2.512 -3.459 -0.640 1.00 0.00 N ATOM 120 CA MET A 11 3.549 -3.358 -1.653 1.00 0.00 C ATOM 121 C MET A 11 4.638 -2.497 -1.113 1.00 0.00 C ATOM 122 O MET A 11 5.803 -2.879 -1.063 1.00 0.00 O ATOM 123 CB MET A 11 3.018 -2.783 -2.979 1.00 0.00 C ATOM 124 CG MET A 11 1.926 -3.614 -3.623 1.00 0.00 C ATOM 125 SD MET A 11 2.466 -5.285 -4.015 1.00 0.00 S ATOM 126 CE MET A 11 0.933 -5.992 -4.607 1.00 0.00 C ATOM 0 H MET A 11 1.672 -2.914 -0.835 1.00 0.00 H new ATOM 0 HA MET A 11 3.920 -4.358 -1.878 1.00 0.00 H new ATOM 0 HB2 MET A 11 2.636 -1.778 -2.799 1.00 0.00 H new ATOM 0 HB3 MET A 11 3.848 -2.688 -3.679 1.00 0.00 H new ATOM 0 HG2 MET A 11 1.068 -3.662 -2.952 1.00 0.00 H new ATOM 0 HG3 MET A 11 1.590 -3.121 -4.536 1.00 0.00 H new ATOM 0 HE1 MET A 11 1.098 -7.031 -4.892 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.183 -5.947 -3.818 1.00 0.00 H new ATOM 0 HE3 MET A 11 0.583 -5.429 -5.473 1.00 0.00 H new ATOM 136 N SER A 12 4.236 -1.374 -0.655 1.00 0.00 N ATOM 137 CA SER A 12 5.115 -0.440 -0.069 1.00 0.00 C ATOM 138 C SER A 12 4.544 0.006 1.265 1.00 0.00 C ATOM 139 O SER A 12 3.635 0.834 1.312 1.00 0.00 O ATOM 140 CB SER A 12 5.283 0.751 -0.986 1.00 0.00 C ATOM 141 OG SER A 12 6.310 1.617 -0.530 1.00 0.00 O ATOM 0 H SER A 12 3.262 -1.071 -0.678 1.00 0.00 H new ATOM 0 HA SER A 12 6.091 -0.900 0.088 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.517 0.406 -1.993 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.343 1.300 -1.047 1.00 0.00 H new ATOM 0 HG SER A 12 6.395 2.376 -1.144 1.00 0.00 H new ATOM 147 N PRO A 13 5.052 -0.541 2.373 1.00 0.00 N ATOM 148 CA PRO A 13 4.584 -0.178 3.701 1.00 0.00 C ATOM 149 C PRO A 13 5.192 1.145 4.159 1.00 0.00 C ATOM 150 O PRO A 13 4.875 1.665 5.214 1.00 0.00 O ATOM 151 CB PRO A 13 5.057 -1.334 4.581 1.00 0.00 C ATOM 152 CG PRO A 13 6.218 -1.943 3.869 1.00 0.00 C ATOM 153 CD PRO A 13 6.110 -1.564 2.414 1.00 0.00 C ATOM 0 HA PRO A 13 3.505 -0.032 3.740 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.348 -0.978 5.569 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.261 -2.065 4.727 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.157 -1.583 4.290 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.212 -3.027 3.984 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.054 -1.173 2.035 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.852 -2.426 1.798 1.00 0.00 H new ATOM 161 N ILE A 14 6.061 1.689 3.336 1.00 0.00 N ATOM 162 CA ILE A 14 6.709 2.935 3.636 1.00 0.00 C ATOM 163 C ILE A 14 5.893 4.072 3.013 1.00 0.00 C ATOM 164 O ILE A 14 6.067 5.257 3.309 1.00 0.00 O ATOM 165 CB ILE A 14 8.190 2.928 3.144 1.00 0.00 C ATOM 166 CG1 ILE A 14 8.918 1.699 3.724 1.00 0.00 C ATOM 167 CG2 ILE A 14 8.918 4.207 3.558 1.00 0.00 C ATOM 168 CD1 ILE A 14 10.360 1.556 3.282 1.00 0.00 C ATOM 0 H ILE A 14 6.334 1.277 2.444 1.00 0.00 H new ATOM 0 HA ILE A 14 6.749 3.086 4.715 1.00 0.00 H new ATOM 0 HB ILE A 14 8.191 2.878 2.055 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.889 1.755 4.812 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.372 0.800 3.437 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.947 4.172 3.201 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.413 5.070 3.124 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.914 4.292 4.645 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.794 0.666 3.737 1.00 0.00 H new ATOM 0 HD12 ILE A 14 10.401 1.465 2.197 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.925 2.435 3.594 1.00 0.00 H new ATOM 180 N CYS A 15 4.967 3.674 2.214 1.00 0.00 N ATOM 181 CA CYS A 15 4.080 4.561 1.531 1.00 0.00 C ATOM 182 C CYS A 15 2.799 4.684 2.342 1.00 0.00 C ATOM 183 O CYS A 15 1.984 3.757 2.388 1.00 0.00 O ATOM 184 CB CYS A 15 3.789 4.026 0.127 1.00 0.00 C ATOM 185 SG CYS A 15 2.733 5.093 -0.904 1.00 0.00 S ATOM 0 H CYS A 15 4.797 2.690 2.008 1.00 0.00 H new ATOM 0 HA CYS A 15 4.535 5.546 1.427 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.736 3.871 -0.389 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.313 3.050 0.219 1.00 0.00 H new ATOM 0 HG CYS A 15 2.559 4.538 -2.067 1.00 0.00 H new