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 -31:sc= 0.253 USER MOD Single : A 5 HIS : no HD1:sc= -0.409 X(o=-0.41,f=-0.036) USER MOD Single : A 8 CYS SG : rot -28:sc= 0.00258 USER MOD Single : A 9 SER OG : rot 66:sc= 0.218 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 -3.568 3.635 0.859 1.00 0.00 N ATOM 31 CA SER A 4 -4.505 3.178 1.875 1.00 0.00 C ATOM 32 C SER A 4 -5.352 2.009 1.380 1.00 0.00 C ATOM 33 O SER A 4 -6.395 1.692 1.940 1.00 0.00 O ATOM 34 CB SER A 4 -5.377 4.349 2.300 1.00 0.00 C ATOM 35 OG SER A 4 -5.921 5.011 1.160 1.00 0.00 O ATOM 0 HA SER A 4 -3.944 2.810 2.734 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.184 3.994 2.941 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.788 5.052 2.889 1.00 0.00 H new ATOM 0 HG SER A 4 -5.296 4.935 0.409 1.00 0.00 H new ATOM 41 N HIS A 5 -4.879 1.362 0.367 1.00 0.00 N ATOM 42 CA HIS A 5 -5.545 0.220 -0.173 1.00 0.00 C ATOM 43 C HIS A 5 -4.774 -0.967 0.355 1.00 0.00 C ATOM 44 O HIS A 5 -3.593 -1.036 0.108 1.00 0.00 O ATOM 45 CB HIS A 5 -5.516 0.284 -1.713 1.00 0.00 C ATOM 46 CG HIS A 5 -6.301 -0.787 -2.401 1.00 0.00 C ATOM 47 ND1 HIS A 5 -7.672 -0.836 -2.416 1.00 0.00 N ATOM 48 CD2 HIS A 5 -5.883 -1.851 -3.114 1.00 0.00 C ATOM 49 CE1 HIS A 5 -8.049 -1.899 -3.119 1.00 0.00 C ATOM 50 NE2 HIS A 5 -6.993 -2.561 -3.571 1.00 0.00 N ATOM 0 H HIS A 5 -4.014 1.611 -0.113 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.595 0.161 0.113 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -5.898 1.255 -2.029 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -4.480 0.225 -2.045 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.852 -2.113 -3.302 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -9.075 -2.184 -3.298 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -6.992 -3.411 -4.135 1.00 0.00 H new ATOM 58 N PRO A 6 -5.425 -1.879 1.109 1.00 0.00 N ATOM 59 CA PRO A 6 -4.771 -3.004 1.825 1.00 0.00 C ATOM 60 C PRO A 6 -3.595 -3.677 1.093 1.00 0.00 C ATOM 61 O PRO A 6 -2.476 -3.722 1.631 1.00 0.00 O ATOM 62 CB PRO A 6 -5.907 -3.975 2.067 1.00 0.00 C ATOM 63 CG PRO A 6 -7.098 -3.094 2.234 1.00 0.00 C ATOM 64 CD PRO A 6 -6.884 -1.896 1.336 1.00 0.00 C ATOM 0 HA PRO A 6 -4.286 -2.640 2.731 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.032 -4.662 1.230 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.731 -4.583 2.954 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.011 -3.623 1.962 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.207 -2.784 3.273 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.433 -1.995 0.400 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.225 -0.976 1.810 1.00 0.00 H new ATOM 72 N VAL A 7 -3.809 -4.162 -0.124 1.00 0.00 N ATOM 73 CA VAL A 7 -2.720 -4.810 -0.862 1.00 0.00 C ATOM 74 C VAL A 7 -1.627 -3.804 -1.249 1.00 0.00 C ATOM 75 O VAL A 7 -0.446 -4.136 -1.302 1.00 0.00 O ATOM 76 CB VAL A 7 -3.202 -5.615 -2.105 1.00 0.00 C ATOM 77 CG1 VAL A 7 -4.160 -6.714 -1.693 1.00 0.00 C ATOM 78 CG2 VAL A 7 -3.834 -4.720 -3.163 1.00 0.00 C ATOM 0 H VAL A 7 -4.702 -4.124 -0.616 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.292 -5.540 -0.174 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.319 -6.069 -2.554 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.484 -7.264 -2.576 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.658 -7.395 -1.005 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -5.027 -6.275 -1.200 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.154 -5.327 -4.010 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.697 -4.207 -2.738 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -3.104 -3.984 -3.500 1.00 0.00 H new ATOM 88 N CYS A 8 -2.012 -2.558 -1.434 1.00 0.00 N ATOM 89 CA CYS A 8 -1.067 -1.519 -1.789 1.00 0.00 C ATOM 90 C CYS A 8 -0.292 -1.079 -0.544 1.00 0.00 C ATOM 91 O CYS A 8 0.826 -0.604 -0.643 1.00 0.00 O ATOM 92 CB CYS A 8 -1.754 -0.316 -2.443 1.00 0.00 C ATOM 93 SG CYS A 8 -0.598 0.911 -3.130 1.00 0.00 S ATOM 0 H CYS A 8 -2.977 -2.239 -1.344 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.375 -1.932 -2.523 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.406 -0.672 -3.240 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.390 0.172 -1.705 1.00 0.00 H new ATOM 0 HG CYS A 8 0.522 0.869 -2.471 1.00 0.00 H new ATOM 98 N SER A 9 -0.881 -1.281 0.632 1.00 0.00 N ATOM 99 CA SER A 9 -0.229 -0.981 1.882 1.00 0.00 C ATOM 100 C SER A 9 0.915 -1.999 2.129 1.00 0.00 C ATOM 101 O SER A 9 1.802 -1.793 2.954 1.00 0.00 O ATOM 102 CB SER A 9 -1.248 -1.030 3.020 1.00 0.00 C ATOM 103 OG SER A 9 -2.379 -0.212 2.725 1.00 0.00 O ATOM 0 H SER A 9 -1.823 -1.658 0.734 1.00 0.00 H new ATOM 0 HA SER A 9 0.198 0.021 1.841 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.570 -2.059 3.181 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.782 -0.693 3.946 1.00 0.00 H new ATOM 0 HG SER A 9 -2.861 -0.584 1.957 1.00 0.00 H new ATOM 109 N ALA A 10 0.850 -3.116 1.417 1.00 0.00 N ATOM 110 CA ALA A 10 1.888 -4.121 1.456 1.00 0.00 C ATOM 111 C ALA A 10 2.868 -3.863 0.322 1.00 0.00 C ATOM 112 O ALA A 10 4.065 -4.144 0.433 1.00 0.00 O ATOM 113 CB ALA A 10 1.282 -5.501 1.336 1.00 0.00 C ATOM 0 H ALA A 10 0.073 -3.345 0.797 1.00 0.00 H new ATOM 0 HA ALA A 10 2.418 -4.068 2.407 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.073 -6.250 1.367 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.592 -5.668 2.163 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.743 -5.581 0.392 1.00 0.00 H new ATOM 119 N MET A 11 2.337 -3.334 -0.782 1.00 0.00 N ATOM 120 CA MET A 11 3.153 -2.926 -1.930 1.00 0.00 C ATOM 121 C MET A 11 4.071 -1.814 -1.528 1.00 0.00 C ATOM 122 O MET A 11 5.256 -1.812 -1.839 1.00 0.00 O ATOM 123 CB MET A 11 2.293 -2.488 -3.120 1.00 0.00 C ATOM 124 CG MET A 11 1.495 -3.598 -3.776 1.00 0.00 C ATOM 125 SD MET A 11 2.547 -4.897 -4.451 1.00 0.00 S ATOM 126 CE MET A 11 1.309 -5.989 -5.155 1.00 0.00 C ATOM 0 H MET A 11 1.337 -3.177 -0.907 1.00 0.00 H new ATOM 0 HA MET A 11 3.735 -3.792 -2.247 1.00 0.00 H new ATOM 0 HB2 MET A 11 1.603 -1.714 -2.785 1.00 0.00 H new ATOM 0 HB3 MET A 11 2.941 -2.034 -3.870 1.00 0.00 H new ATOM 0 HG2 MET A 11 0.812 -4.031 -3.045 1.00 0.00 H new ATOM 0 HG3 MET A 11 0.883 -3.178 -4.575 1.00 0.00 H new ATOM 0 HE1 MET A 11 1.800 -6.847 -5.614 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.638 -6.333 -4.368 1.00 0.00 H new ATOM 0 HE3 MET A 11 0.737 -5.451 -5.911 1.00 0.00 H new ATOM 136 N SER A 12 3.515 -0.892 -0.842 1.00 0.00 N ATOM 137 CA SER A 12 4.231 0.191 -0.299 1.00 0.00 C ATOM 138 C SER A 12 4.035 0.220 1.201 1.00 0.00 C ATOM 139 O SER A 12 3.106 0.860 1.706 1.00 0.00 O ATOM 140 CB SER A 12 3.774 1.511 -0.903 1.00 0.00 C ATOM 141 OG SER A 12 4.578 2.596 -0.444 1.00 0.00 O ATOM 0 H SER A 12 2.516 -0.871 -0.637 1.00 0.00 H new ATOM 0 HA SER A 12 5.287 0.059 -0.534 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.824 1.453 -1.990 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.731 1.692 -0.641 1.00 0.00 H new ATOM 0 HG SER A 12 4.263 3.431 -0.849 1.00 0.00 H new ATOM 147 N PRO A 13 4.887 -0.489 1.953 1.00 0.00 N ATOM 148 CA PRO A 13 4.838 -0.466 3.401 1.00 0.00 C ATOM 149 C PRO A 13 5.631 0.732 3.917 1.00 0.00 C ATOM 150 O PRO A 13 5.945 0.844 5.103 1.00 0.00 O ATOM 151 CB PRO A 13 5.513 -1.773 3.784 1.00 0.00 C ATOM 152 CG PRO A 13 6.520 -1.995 2.715 1.00 0.00 C ATOM 153 CD PRO A 13 5.951 -1.392 1.457 1.00 0.00 C ATOM 0 HA PRO A 13 3.833 -0.374 3.813 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.983 -1.705 4.765 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.795 -2.592 3.831 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.470 -1.527 2.974 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.715 -3.059 2.581 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.710 -0.847 0.895 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.550 -2.157 0.792 1.00 0.00 H new ATOM 161 N ILE A 14 5.996 1.596 2.985 1.00 0.00 N ATOM 162 CA ILE A 14 6.681 2.822 3.278 1.00 0.00 C ATOM 163 C ILE A 14 5.630 3.911 3.411 1.00 0.00 C ATOM 164 O ILE A 14 5.828 4.959 4.030 1.00 0.00 O ATOM 165 CB ILE A 14 7.713 3.185 2.157 1.00 0.00 C ATOM 166 CG1 ILE A 14 8.668 2.000 1.871 1.00 0.00 C ATOM 167 CG2 ILE A 14 8.515 4.439 2.515 1.00 0.00 C ATOM 168 CD1 ILE A 14 9.494 1.535 3.058 1.00 0.00 C ATOM 0 H ILE A 14 5.817 1.454 1.991 1.00 0.00 H new ATOM 0 HA ILE A 14 7.248 2.718 4.203 1.00 0.00 H new ATOM 0 HB ILE A 14 7.143 3.395 1.252 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.078 1.159 1.507 1.00 0.00 H new ATOM 0 HG13 ILE A 14 9.346 2.286 1.067 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.221 4.660 1.714 1.00 0.00 H new ATOM 0 HG22 ILE A 14 7.835 5.281 2.643 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.061 4.269 3.443 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.129 0.703 2.755 1.00 0.00 H new ATOM 0 HD12 ILE A 14 10.116 2.357 3.412 1.00 0.00 H new ATOM 0 HD13 ILE A 14 8.830 1.212 3.859 1.00 0.00 H new ATOM 180 N CYS A 15 4.507 3.620 2.860 1.00 0.00 N ATOM 181 CA CYS A 15 3.387 4.506 2.884 1.00 0.00 C ATOM 182 C CYS A 15 2.347 3.941 3.844 1.00 0.00 C ATOM 183 O CYS A 15 2.218 4.409 4.977 1.00 0.00 O ATOM 184 CB CYS A 15 2.808 4.714 1.473 1.00 0.00 C ATOM 185 SG CYS A 15 1.603 6.094 1.348 1.00 0.00 S ATOM 0 H CYS A 15 4.332 2.743 2.369 1.00 0.00 H new ATOM 0 HA CYS A 15 3.702 5.489 3.233 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.628 4.899 0.780 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.322 3.792 1.153 1.00 0.00 H new ATOM 0 HG CYS A 15 1.177 6.188 0.124 1.00 0.00 H new