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= 0.0987 USER MOD Single : A 5 HIS : no HD1:sc= -2.71! X(o=-2.7!,f=-2.4) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 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 -3.398 3.743 0.601 1.00 0.00 N ATOM 31 CA SER A 4 -4.431 3.785 1.624 1.00 0.00 C ATOM 32 C SER A 4 -5.315 2.539 1.489 1.00 0.00 C ATOM 33 O SER A 4 -6.408 2.470 2.049 1.00 0.00 O ATOM 34 CB SER A 4 -5.293 5.038 1.458 1.00 0.00 C ATOM 35 OG SER A 4 -4.500 6.222 1.469 1.00 0.00 O ATOM 0 HA SER A 4 -3.962 3.809 2.607 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.847 4.978 0.521 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.029 5.084 2.261 1.00 0.00 H new ATOM 0 HG SER A 4 -3.597 6.014 1.150 1.00 0.00 H new ATOM 41 N HIS A 5 -4.832 1.561 0.736 1.00 0.00 N ATOM 42 CA HIS A 5 -5.551 0.339 0.507 1.00 0.00 C ATOM 43 C HIS A 5 -4.542 -0.828 0.514 1.00 0.00 C ATOM 44 O HIS A 5 -3.464 -0.718 -0.083 1.00 0.00 O ATOM 45 CB HIS A 5 -6.314 0.434 -0.840 1.00 0.00 C ATOM 46 CG HIS A 5 -7.291 -0.684 -1.102 1.00 0.00 C ATOM 47 ND1 HIS A 5 -7.347 -1.407 -2.274 1.00 0.00 N ATOM 48 CD2 HIS A 5 -8.284 -1.174 -0.320 1.00 0.00 C ATOM 49 CE1 HIS A 5 -8.337 -2.292 -2.168 1.00 0.00 C ATOM 50 NE2 HIS A 5 -8.940 -2.193 -0.997 1.00 0.00 N ATOM 0 H HIS A 5 -3.926 1.604 0.270 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.288 0.166 1.291 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.853 1.381 -0.868 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -5.586 0.457 -1.651 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.527 -0.826 0.673 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -8.611 -2.998 -2.938 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -9.725 -2.750 -0.660 1.00 0.00 H new ATOM 58 N PRO A 6 -4.857 -1.927 1.246 1.00 0.00 N ATOM 59 CA PRO A 6 -4.022 -3.142 1.383 1.00 0.00 C ATOM 60 C PRO A 6 -3.132 -3.491 0.174 1.00 0.00 C ATOM 61 O PRO A 6 -1.939 -3.730 0.344 1.00 0.00 O ATOM 62 CB PRO A 6 -5.075 -4.207 1.593 1.00 0.00 C ATOM 63 CG PRO A 6 -6.083 -3.535 2.461 1.00 0.00 C ATOM 64 CD PRO A 6 -6.073 -2.068 2.081 1.00 0.00 C ATOM 0 HA PRO A 6 -3.286 -3.023 2.178 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.512 -4.531 0.648 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.659 -5.093 2.073 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.072 -3.967 2.312 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.835 -3.664 3.514 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.971 -1.792 1.529 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.030 -1.427 2.962 1.00 0.00 H new ATOM 72 N VAL A 7 -3.712 -3.453 -1.032 1.00 0.00 N ATOM 73 CA VAL A 7 -3.009 -3.820 -2.277 1.00 0.00 C ATOM 74 C VAL A 7 -1.656 -3.093 -2.459 1.00 0.00 C ATOM 75 O VAL A 7 -0.669 -3.706 -2.867 1.00 0.00 O ATOM 76 CB VAL A 7 -3.900 -3.637 -3.541 1.00 0.00 C ATOM 77 CG1 VAL A 7 -5.115 -4.542 -3.476 1.00 0.00 C ATOM 78 CG2 VAL A 7 -4.339 -2.197 -3.707 1.00 0.00 C ATOM 0 H VAL A 7 -4.681 -3.168 -1.177 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.788 -4.882 -2.168 1.00 0.00 H new ATOM 0 HB VAL A 7 -3.297 -3.912 -4.407 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.724 -4.398 -4.369 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.792 -5.582 -3.421 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -5.704 -4.298 -2.592 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.959 -2.106 -4.599 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.913 -1.889 -2.833 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -3.461 -1.558 -3.809 1.00 0.00 H new ATOM 88 N CYS A 8 -1.598 -1.817 -2.147 1.00 0.00 N ATOM 89 CA CYS A 8 -0.345 -1.097 -2.244 1.00 0.00 C ATOM 90 C CYS A 8 0.258 -0.864 -0.871 1.00 0.00 C ATOM 91 O CYS A 8 1.469 -0.745 -0.738 1.00 0.00 O ATOM 92 CB CYS A 8 -0.489 0.220 -3.012 1.00 0.00 C ATOM 93 SG CYS A 8 -0.901 0.026 -4.784 1.00 0.00 S ATOM 0 H CYS A 8 -2.392 -1.261 -1.828 1.00 0.00 H new ATOM 0 HA CYS A 8 0.338 -1.725 -2.816 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.264 0.820 -2.536 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.443 0.778 -2.928 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.002 1.198 -5.337 1.00 0.00 H new ATOM 98 N SER A 9 -0.583 -0.848 0.151 1.00 0.00 N ATOM 99 CA SER A 9 -0.135 -0.628 1.511 1.00 0.00 C ATOM 100 C SER A 9 0.763 -1.792 2.011 1.00 0.00 C ATOM 101 O SER A 9 1.724 -1.583 2.758 1.00 0.00 O ATOM 102 CB SER A 9 -1.339 -0.412 2.433 1.00 0.00 C ATOM 103 OG SER A 9 -0.942 -0.066 3.743 1.00 0.00 O ATOM 0 H SER A 9 -1.589 -0.987 0.059 1.00 0.00 H new ATOM 0 HA SER A 9 0.478 0.273 1.529 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.972 0.376 2.025 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.941 -1.320 2.464 1.00 0.00 H new ATOM 0 HG SER A 9 -1.736 0.065 4.302 1.00 0.00 H new ATOM 109 N ALA A 10 0.460 -3.007 1.588 1.00 0.00 N ATOM 110 CA ALA A 10 1.268 -4.159 1.970 1.00 0.00 C ATOM 111 C ALA A 10 2.379 -4.379 0.955 1.00 0.00 C ATOM 112 O ALA A 10 3.300 -5.175 1.168 1.00 0.00 O ATOM 113 CB ALA A 10 0.404 -5.399 2.113 1.00 0.00 C ATOM 0 H ALA A 10 -0.333 -3.224 0.984 1.00 0.00 H new ATOM 0 HA ALA A 10 1.724 -3.960 2.940 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.028 -6.246 2.398 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.351 -5.230 2.880 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.086 -5.613 1.163 1.00 0.00 H new ATOM 119 N MET A 11 2.291 -3.655 -0.137 1.00 0.00 N ATOM 120 CA MET A 11 3.281 -3.720 -1.196 1.00 0.00 C ATOM 121 C MET A 11 4.431 -2.826 -0.830 1.00 0.00 C ATOM 122 O MET A 11 5.600 -3.212 -0.869 1.00 0.00 O ATOM 123 CB MET A 11 2.653 -3.302 -2.530 1.00 0.00 C ATOM 124 CG MET A 11 3.578 -3.344 -3.734 1.00 0.00 C ATOM 125 SD MET A 11 2.703 -2.907 -5.256 1.00 0.00 S ATOM 126 CE MET A 11 4.031 -2.995 -6.461 1.00 0.00 C ATOM 0 H MET A 11 1.530 -3.001 -0.320 1.00 0.00 H new ATOM 0 HA MET A 11 3.646 -4.741 -1.311 1.00 0.00 H new ATOM 0 HB2 MET A 11 1.799 -3.950 -2.728 1.00 0.00 H new ATOM 0 HB3 MET A 11 2.266 -2.288 -2.427 1.00 0.00 H new ATOM 0 HG2 MET A 11 4.409 -2.656 -3.580 1.00 0.00 H new ATOM 0 HG3 MET A 11 4.005 -4.342 -3.832 1.00 0.00 H new ATOM 0 HE1 MET A 11 3.642 -2.750 -7.449 1.00 0.00 H new ATOM 0 HE2 MET A 11 4.814 -2.285 -6.192 1.00 0.00 H new ATOM 0 HE3 MET A 11 4.445 -4.003 -6.474 1.00 0.00 H new ATOM 136 N SER A 12 4.088 -1.660 -0.451 1.00 0.00 N ATOM 137 CA SER A 12 5.014 -0.702 -0.012 1.00 0.00 C ATOM 138 C SER A 12 4.478 -0.032 1.247 1.00 0.00 C ATOM 139 O SER A 12 3.699 0.920 1.171 1.00 0.00 O ATOM 140 CB SER A 12 5.253 0.332 -1.103 1.00 0.00 C ATOM 141 OG SER A 12 6.369 1.167 -0.795 1.00 0.00 O ATOM 0 H SER A 12 3.121 -1.336 -0.438 1.00 0.00 H new ATOM 0 HA SER A 12 5.964 -1.187 0.214 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.426 -0.173 -2.053 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.361 0.946 -1.226 1.00 0.00 H new ATOM 0 HG SER A 12 6.498 1.819 -1.515 1.00 0.00 H new ATOM 147 N PRO A 13 4.876 -0.521 2.435 1.00 0.00 N ATOM 148 CA PRO A 13 4.467 0.082 3.711 1.00 0.00 C ATOM 149 C PRO A 13 5.261 1.367 3.980 1.00 0.00 C ATOM 150 O PRO A 13 5.150 1.992 5.025 1.00 0.00 O ATOM 151 CB PRO A 13 4.804 -0.998 4.741 1.00 0.00 C ATOM 152 CG PRO A 13 5.914 -1.786 4.126 1.00 0.00 C ATOM 153 CD PRO A 13 5.726 -1.718 2.635 1.00 0.00 C ATOM 0 HA PRO A 13 3.416 0.370 3.732 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.111 -0.557 5.689 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.940 -1.629 4.948 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.883 -1.376 4.412 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.891 -2.820 4.471 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.680 -1.621 2.116 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.245 -2.618 2.252 1.00 0.00 H new ATOM 161 N ILE A 14 6.068 1.728 3.000 1.00 0.00 N ATOM 162 CA ILE A 14 6.886 2.913 3.006 1.00 0.00 C ATOM 163 C ILE A 14 6.038 4.083 2.530 1.00 0.00 C ATOM 164 O ILE A 14 6.275 5.254 2.853 1.00 0.00 O ATOM 165 CB ILE A 14 8.086 2.728 2.038 1.00 0.00 C ATOM 166 CG1 ILE A 14 8.800 1.397 2.318 1.00 0.00 C ATOM 167 CG2 ILE A 14 9.067 3.898 2.146 1.00 0.00 C ATOM 168 CD1 ILE A 14 9.890 1.057 1.323 1.00 0.00 C ATOM 0 H ILE A 14 6.171 1.178 2.147 1.00 0.00 H new ATOM 0 HA ILE A 14 7.263 3.098 4.012 1.00 0.00 H new ATOM 0 HB ILE A 14 7.699 2.708 1.019 1.00 0.00 H new ATOM 0 HG12 ILE A 14 9.234 1.433 3.317 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.062 0.595 2.320 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.897 3.742 1.457 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.555 4.826 1.893 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.448 3.960 3.165 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.344 0.103 1.592 1.00 0.00 H new ATOM 0 HD12 ILE A 14 9.461 0.986 0.324 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.651 1.837 1.336 1.00 0.00 H new ATOM 180 N CYS A 15 5.033 3.728 1.820 1.00 0.00 N ATOM 181 CA CYS A 15 4.136 4.660 1.187 1.00 0.00 C ATOM 182 C CYS A 15 3.019 5.025 2.151 1.00 0.00 C ATOM 183 O CYS A 15 2.042 4.283 2.307 1.00 0.00 O ATOM 184 CB CYS A 15 3.568 4.040 -0.097 1.00 0.00 C ATOM 185 SG CYS A 15 2.582 5.168 -1.134 1.00 0.00 S ATOM 0 H CYS A 15 4.792 2.752 1.649 1.00 0.00 H new ATOM 0 HA CYS A 15 4.676 5.569 0.921 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.396 3.655 -0.693 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.947 3.186 0.175 1.00 0.00 H new ATOM 0 HG CYS A 15 2.160 4.532 -2.187 1.00 0.00 H new