USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=7 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 -47:sc= 0.331 USER MOD Single : A 5 HIS : no HE2:sc= 0.601 K(o=0.6,f=-2.1!) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 72:sc= 0.488 USER MOD Single : A 11 MET CE :methyl 179:sc= 0 (180deg=-0.00499) 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 -3.120 3.554 1.000 1.00 0.00 N ATOM 31 CA SER A 4 -3.857 2.991 2.130 1.00 0.00 C ATOM 32 C SER A 4 -4.793 1.854 1.654 1.00 0.00 C ATOM 33 O SER A 4 -5.678 1.389 2.388 1.00 0.00 O ATOM 34 CB SER A 4 -4.646 4.119 2.838 1.00 0.00 C ATOM 35 OG SER A 4 -5.268 3.685 4.045 1.00 0.00 O ATOM 0 HA SER A 4 -3.158 2.556 2.844 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.970 4.945 3.060 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.408 4.504 2.160 1.00 0.00 H new ATOM 0 HG SER A 4 -5.732 2.836 3.887 1.00 0.00 H new ATOM 41 N HIS A 5 -4.547 1.383 0.457 1.00 0.00 N ATOM 42 CA HIS A 5 -5.321 0.305 -0.133 1.00 0.00 C ATOM 43 C HIS A 5 -4.649 -0.972 0.313 1.00 0.00 C ATOM 44 O HIS A 5 -3.424 -1.038 0.229 1.00 0.00 O ATOM 45 CB HIS A 5 -5.286 0.432 -1.676 1.00 0.00 C ATOM 46 CG HIS A 5 -6.094 -0.589 -2.444 1.00 0.00 C ATOM 47 ND1 HIS A 5 -5.539 -1.591 -3.224 1.00 0.00 N ATOM 48 CD2 HIS A 5 -7.437 -0.710 -2.589 1.00 0.00 C ATOM 49 CE1 HIS A 5 -6.537 -2.266 -3.806 1.00 0.00 C ATOM 50 NE2 HIS A 5 -7.714 -1.771 -3.452 1.00 0.00 N ATOM 0 H HIS A 5 -3.801 1.735 -0.144 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.366 0.327 0.175 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -5.642 1.426 -1.947 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -4.248 0.365 -2.003 1.00 0.00 H new ATOM 0 HD1 HIS A 5 -4.543 -1.781 -3.335 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.176 -0.084 -2.112 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -6.401 -3.103 -4.475 1.00 0.00 H new ATOM 58 N PRO A 6 -5.411 -1.983 0.815 1.00 0.00 N ATOM 59 CA PRO A 6 -4.841 -3.236 1.346 1.00 0.00 C ATOM 60 C PRO A 6 -3.749 -3.791 0.438 1.00 0.00 C ATOM 61 O PRO A 6 -2.566 -3.875 0.843 1.00 0.00 O ATOM 62 CB PRO A 6 -6.032 -4.178 1.426 1.00 0.00 C ATOM 63 CG PRO A 6 -7.215 -3.280 1.593 1.00 0.00 C ATOM 64 CD PRO A 6 -6.886 -1.988 0.889 1.00 0.00 C ATOM 0 HA PRO A 6 -4.356 -3.092 2.312 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.119 -4.784 0.524 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.936 -4.867 2.265 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.109 -3.735 1.167 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.420 -3.103 2.649 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.335 -1.949 -0.103 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.260 -1.126 1.442 1.00 0.00 H new ATOM 72 N VAL A 7 -4.098 -4.082 -0.804 1.00 0.00 N ATOM 73 CA VAL A 7 -3.102 -4.489 -1.754 1.00 0.00 C ATOM 74 C VAL A 7 -2.454 -3.233 -2.343 1.00 0.00 C ATOM 75 O VAL A 7 -2.847 -2.735 -3.395 1.00 0.00 O ATOM 76 CB VAL A 7 -3.652 -5.416 -2.876 1.00 0.00 C ATOM 77 CG1 VAL A 7 -2.521 -5.886 -3.789 1.00 0.00 C ATOM 78 CG2 VAL A 7 -4.361 -6.617 -2.274 1.00 0.00 C ATOM 0 H VAL A 7 -5.051 -4.042 -1.165 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.362 -5.091 -1.228 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.366 -4.844 -3.468 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.926 -6.533 -4.567 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.042 -5.022 -4.249 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.787 -6.439 -3.203 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.739 -7.254 -3.073 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -3.661 -7.183 -1.659 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.193 -6.277 -1.657 1.00 0.00 H new ATOM 88 N CYS A 8 -1.602 -2.649 -1.532 1.00 0.00 N ATOM 89 CA CYS A 8 -0.787 -1.482 -1.852 1.00 0.00 C ATOM 90 C CYS A 8 -0.015 -1.097 -0.605 1.00 0.00 C ATOM 91 O CYS A 8 1.183 -0.886 -0.664 1.00 0.00 O ATOM 92 CB CYS A 8 -1.605 -0.276 -2.361 1.00 0.00 C ATOM 93 SG CYS A 8 -0.583 1.162 -2.834 1.00 0.00 S ATOM 0 H CYS A 8 -1.445 -2.986 -0.582 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.121 -1.753 -2.671 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.197 -0.588 -3.221 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.307 0.029 -1.585 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.353 2.123 -3.250 1.00 0.00 H new ATOM 98 N SER A 9 -0.698 -1.070 0.548 1.00 0.00 N ATOM 99 CA SER A 9 -0.044 -0.792 1.815 1.00 0.00 C ATOM 100 C SER A 9 0.975 -1.892 2.115 1.00 0.00 C ATOM 101 O SER A 9 2.018 -1.659 2.718 1.00 0.00 O ATOM 102 CB SER A 9 -1.063 -0.766 2.931 1.00 0.00 C ATOM 103 OG SER A 9 -2.151 0.082 2.624 1.00 0.00 O ATOM 0 H SER A 9 -1.701 -1.238 0.620 1.00 0.00 H new ATOM 0 HA SER A 9 0.452 0.176 1.747 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.429 -1.776 3.114 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.587 -0.428 3.851 1.00 0.00 H new ATOM 0 HG SER A 9 -2.703 -0.333 1.929 1.00 0.00 H new ATOM 109 N ALA A 10 0.636 -3.099 1.688 1.00 0.00 N ATOM 110 CA ALA A 10 1.497 -4.249 1.837 1.00 0.00 C ATOM 111 C ALA A 10 2.610 -4.212 0.806 1.00 0.00 C ATOM 112 O ALA A 10 3.676 -4.776 1.011 1.00 0.00 O ATOM 113 CB ALA A 10 0.683 -5.514 1.671 1.00 0.00 C ATOM 0 H ALA A 10 -0.250 -3.303 1.227 1.00 0.00 H new ATOM 0 HA ALA A 10 1.943 -4.232 2.831 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.333 -6.382 1.783 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.099 -5.545 2.429 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.228 -5.527 0.680 1.00 0.00 H new ATOM 119 N MET A 11 2.367 -3.519 -0.289 1.00 0.00 N ATOM 120 CA MET A 11 3.334 -3.447 -1.368 1.00 0.00 C ATOM 121 C MET A 11 4.330 -2.366 -1.103 1.00 0.00 C ATOM 122 O MET A 11 5.505 -2.485 -1.428 1.00 0.00 O ATOM 123 CB MET A 11 2.668 -3.261 -2.726 1.00 0.00 C ATOM 124 CG MET A 11 1.751 -4.402 -3.117 1.00 0.00 C ATOM 125 SD MET A 11 2.599 -5.993 -3.169 1.00 0.00 S ATOM 126 CE MET A 11 1.260 -7.045 -3.712 1.00 0.00 C ATOM 0 H MET A 11 1.507 -2.997 -0.456 1.00 0.00 H new ATOM 0 HA MET A 11 3.858 -4.402 -1.404 1.00 0.00 H new ATOM 0 HB2 MET A 11 2.095 -2.334 -2.716 1.00 0.00 H new ATOM 0 HB3 MET A 11 3.440 -3.150 -3.487 1.00 0.00 H new ATOM 0 HG2 MET A 11 0.926 -4.458 -2.407 1.00 0.00 H new ATOM 0 HG3 MET A 11 1.317 -4.195 -4.095 1.00 0.00 H new ATOM 0 HE1 MET A 11 1.620 -8.069 -3.814 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.454 -7.015 -2.979 1.00 0.00 H new ATOM 0 HE3 MET A 11 0.889 -6.693 -4.675 1.00 0.00 H new ATOM 136 N SER A 12 3.872 -1.331 -0.513 1.00 0.00 N ATOM 137 CA SER A 12 4.706 -0.267 -0.121 1.00 0.00 C ATOM 138 C SER A 12 4.313 0.212 1.270 1.00 0.00 C ATOM 139 O SER A 12 3.447 1.077 1.424 1.00 0.00 O ATOM 140 CB SER A 12 4.621 0.875 -1.114 1.00 0.00 C ATOM 141 OG SER A 12 5.695 1.792 -0.937 1.00 0.00 O ATOM 0 H SER A 12 2.887 -1.198 -0.285 1.00 0.00 H new ATOM 0 HA SER A 12 5.736 -0.622 -0.098 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.641 0.480 -2.130 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.671 1.396 -0.993 1.00 0.00 H new ATOM 0 HG SER A 12 5.617 2.518 -1.591 1.00 0.00 H new ATOM 147 N PRO A 13 4.918 -0.368 2.320 1.00 0.00 N ATOM 148 CA PRO A 13 4.689 0.077 3.691 1.00 0.00 C ATOM 149 C PRO A 13 5.483 1.353 3.971 1.00 0.00 C ATOM 150 O PRO A 13 5.493 1.881 5.069 1.00 0.00 O ATOM 151 CB PRO A 13 5.190 -1.089 4.543 1.00 0.00 C ATOM 152 CG PRO A 13 6.187 -1.798 3.693 1.00 0.00 C ATOM 153 CD PRO A 13 5.838 -1.524 2.257 1.00 0.00 C ATOM 0 HA PRO A 13 3.646 0.319 3.897 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.644 -0.733 5.468 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.371 -1.751 4.824 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.196 -1.450 3.915 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.168 -2.869 3.894 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.726 -1.294 1.668 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.362 -2.387 1.792 1.00 0.00 H new ATOM 161 N ILE A 14 6.143 1.829 2.928 1.00 0.00 N ATOM 162 CA ILE A 14 6.918 3.048 2.946 1.00 0.00 C ATOM 163 C ILE A 14 5.966 4.244 2.914 1.00 0.00 C ATOM 164 O ILE A 14 6.302 5.361 3.313 1.00 0.00 O ATOM 165 CB ILE A 14 7.883 3.099 1.722 1.00 0.00 C ATOM 166 CG1 ILE A 14 8.727 1.817 1.645 1.00 0.00 C ATOM 167 CG2 ILE A 14 8.789 4.326 1.785 1.00 0.00 C ATOM 168 CD1 ILE A 14 9.646 1.748 0.438 1.00 0.00 C ATOM 0 H ILE A 14 6.151 1.361 2.022 1.00 0.00 H new ATOM 0 HA ILE A 14 7.518 3.080 3.855 1.00 0.00 H new ATOM 0 HB ILE A 14 7.275 3.172 0.821 1.00 0.00 H new ATOM 0 HG12 ILE A 14 9.328 1.736 2.551 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.059 0.956 1.628 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.451 4.335 0.919 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.179 5.229 1.785 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.385 4.291 2.697 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.205 0.813 0.460 1.00 0.00 H new ATOM 0 HD12 ILE A 14 9.052 1.795 -0.475 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.341 2.587 0.462 1.00 0.00 H new ATOM 180 N CYS A 15 4.784 3.979 2.484 1.00 0.00 N ATOM 181 CA CYS A 15 3.772 4.996 2.360 1.00 0.00 C ATOM 182 C CYS A 15 2.962 5.075 3.654 1.00 0.00 C ATOM 183 O CYS A 15 1.976 4.352 3.839 1.00 0.00 O ATOM 184 CB CYS A 15 2.856 4.716 1.156 1.00 0.00 C ATOM 185 SG CYS A 15 1.783 6.121 0.696 1.00 0.00 S ATOM 0 H CYS A 15 4.478 3.047 2.203 1.00 0.00 H new ATOM 0 HA CYS A 15 4.257 5.957 2.188 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.473 4.447 0.298 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.230 3.853 1.382 1.00 0.00 H new ATOM 0 HG CYS A 15 1.051 5.792 -0.327 1.00 0.00 H new