USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 93 hydrogens (2 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 1 GLY N :NH3+ 176:sc= 1.23 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 132:sc= 0.974 USER MOD Single : A 5 HIS : no HD1:sc= -1.78 X(o=-1.8,f=-1.9!) USER MOD Single : A 9 SER OG : rot -62:sc= 1.27 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 ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.963 6.891 -1.926 1.00 0.00 N ATOM 2 CA GLY A 1 -4.989 6.585 -2.966 1.00 0.00 C ATOM 3 C GLY A 1 -4.800 5.105 -3.084 1.00 0.00 C ATOM 4 O GLY A 1 -5.718 4.352 -2.799 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.034 7.922 -1.809 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.892 6.509 -2.197 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.660 6.461 -1.029 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.325 6.992 -3.919 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.037 7.062 -2.734 1.00 0.00 H new ATOM 10 N CYS A 2 -3.622 4.676 -3.472 1.00 0.00 N ATOM 11 CA CYS A 2 -3.349 3.251 -3.602 1.00 0.00 C ATOM 12 C CYS A 2 -2.849 2.760 -2.269 1.00 0.00 C ATOM 13 O CYS A 2 -3.341 1.796 -1.728 1.00 0.00 O ATOM 14 CB CYS A 2 -2.246 3.010 -4.643 1.00 0.00 C ATOM 15 SG CYS A 2 -2.206 1.355 -5.488 1.00 0.00 S ATOM 0 H CYS A 2 -2.836 5.284 -3.704 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.255 2.731 -3.913 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.336 3.777 -5.412 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.284 3.161 -4.154 1.00 0.00 H new ATOM 20 N CYS A 3 -1.885 3.477 -1.724 1.00 0.00 N ATOM 21 CA CYS A 3 -1.187 3.097 -0.503 1.00 0.00 C ATOM 22 C CYS A 3 -2.069 3.154 0.727 1.00 0.00 C ATOM 23 O CYS A 3 -1.692 2.699 1.795 1.00 0.00 O ATOM 24 CB CYS A 3 0.024 3.967 -0.326 1.00 0.00 C ATOM 25 SG CYS A 3 1.201 3.857 -1.714 1.00 0.00 S ATOM 0 H CYS A 3 -1.556 4.357 -2.122 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.885 2.055 -0.612 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.295 5.003 -0.211 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.533 3.686 0.596 1.00 0.00 H new ATOM 30 N SER A 4 -3.219 3.710 0.570 1.00 0.00 N ATOM 31 CA SER A 4 -4.210 3.745 1.617 1.00 0.00 C ATOM 32 C SER A 4 -5.091 2.486 1.548 1.00 0.00 C ATOM 33 O SER A 4 -5.971 2.269 2.390 1.00 0.00 O ATOM 34 CB SER A 4 -5.050 5.008 1.445 1.00 0.00 C ATOM 35 OG SER A 4 -5.508 5.121 0.097 1.00 0.00 O ATOM 0 H SER A 4 -3.513 4.162 -0.296 1.00 0.00 H new ATOM 0 HA SER A 4 -3.728 3.762 2.594 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.902 4.981 2.124 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.459 5.885 1.710 1.00 0.00 H new ATOM 0 HG SER A 4 -6.468 5.319 0.093 1.00 0.00 H new ATOM 41 N HIS A 5 -4.808 1.650 0.572 1.00 0.00 N ATOM 42 CA HIS A 5 -5.584 0.477 0.294 1.00 0.00 C ATOM 43 C HIS A 5 -4.686 -0.768 0.405 1.00 0.00 C ATOM 44 O HIS A 5 -3.634 -0.828 -0.249 1.00 0.00 O ATOM 45 CB HIS A 5 -6.227 0.603 -1.109 1.00 0.00 C ATOM 46 CG HIS A 5 -7.085 -0.551 -1.510 1.00 0.00 C ATOM 47 ND1 HIS A 5 -8.276 -0.862 -0.906 1.00 0.00 N ATOM 48 CD2 HIS A 5 -6.882 -1.497 -2.444 1.00 0.00 C ATOM 49 CE1 HIS A 5 -8.748 -1.970 -1.466 1.00 0.00 C ATOM 50 NE2 HIS A 5 -7.935 -2.401 -2.413 1.00 0.00 N ATOM 0 H HIS A 5 -4.016 1.776 -0.058 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.390 0.374 1.021 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.828 1.512 -1.137 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -5.434 0.722 -1.847 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -6.035 -1.546 -3.112 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -9.672 -2.453 -1.185 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -8.056 -3.227 -3.000 1.00 0.00 H new ATOM 58 N PRO A 6 -5.133 -1.767 1.222 1.00 0.00 N ATOM 59 CA PRO A 6 -4.412 -3.008 1.590 1.00 0.00 C ATOM 60 C PRO A 6 -3.316 -3.493 0.626 1.00 0.00 C ATOM 61 O PRO A 6 -2.156 -3.631 1.022 1.00 0.00 O ATOM 62 CB PRO A 6 -5.545 -4.015 1.642 1.00 0.00 C ATOM 63 CG PRO A 6 -6.727 -3.237 2.130 1.00 0.00 C ATOM 64 CD PRO A 6 -6.451 -1.770 1.876 1.00 0.00 C ATOM 0 HA PRO A 6 -3.844 -2.853 2.507 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.735 -4.448 0.660 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.310 -4.840 2.314 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.632 -3.551 1.610 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.891 -3.417 3.193 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.215 -1.324 1.239 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.438 -1.199 2.804 1.00 0.00 H new ATOM 72 N VAL A 7 -3.679 -3.731 -0.622 1.00 0.00 N ATOM 73 CA VAL A 7 -2.754 -4.277 -1.608 1.00 0.00 C ATOM 74 C VAL A 7 -1.520 -3.370 -1.857 1.00 0.00 C ATOM 75 O VAL A 7 -0.383 -3.856 -1.889 1.00 0.00 O ATOM 76 CB VAL A 7 -3.476 -4.653 -2.942 1.00 0.00 C ATOM 77 CG1 VAL A 7 -4.132 -3.454 -3.599 1.00 0.00 C ATOM 78 CG2 VAL A 7 -2.534 -5.351 -3.902 1.00 0.00 C ATOM 0 H VAL A 7 -4.617 -3.554 -0.982 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.367 -5.199 -1.174 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.272 -5.351 -2.681 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.620 -3.767 -4.522 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.873 -3.029 -2.922 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.375 -2.703 -3.825 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -3.068 -5.599 -4.820 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.698 -4.692 -4.135 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -2.158 -6.265 -3.443 1.00 0.00 H new ATOM 88 N CYS A 8 -1.723 -2.068 -1.944 1.00 0.00 N ATOM 89 CA CYS A 8 -0.610 -1.179 -2.214 1.00 0.00 C ATOM 90 C CYS A 8 0.092 -0.882 -0.899 1.00 0.00 C ATOM 91 O CYS A 8 1.299 -0.631 -0.865 1.00 0.00 O ATOM 92 CB CYS A 8 -1.088 0.119 -2.865 1.00 0.00 C ATOM 93 SG CYS A 8 -2.436 -0.106 -4.077 1.00 0.00 S ATOM 0 H CYS A 8 -2.628 -1.611 -1.834 1.00 0.00 H new ATOM 0 HA CYS A 8 0.078 -1.659 -2.910 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.426 0.801 -2.085 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.243 0.596 -3.362 1.00 0.00 H new ATOM 98 N SER A 9 -0.677 -0.946 0.196 1.00 0.00 N ATOM 99 CA SER A 9 -0.158 -0.740 1.528 1.00 0.00 C ATOM 100 C SER A 9 0.856 -1.839 1.878 1.00 0.00 C ATOM 101 O SER A 9 1.849 -1.593 2.559 1.00 0.00 O ATOM 102 CB SER A 9 -1.301 -0.768 2.537 1.00 0.00 C ATOM 103 OG SER A 9 -2.311 0.148 2.175 1.00 0.00 O ATOM 0 H SER A 9 -1.677 -1.143 0.168 1.00 0.00 H new ATOM 0 HA SER A 9 0.338 0.230 1.564 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.718 -1.773 2.593 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.922 -0.525 3.530 1.00 0.00 H new ATOM 0 HG SER A 9 -1.946 1.058 2.184 1.00 0.00 H new ATOM 109 N ALA A 10 0.578 -3.048 1.422 1.00 0.00 N ATOM 110 CA ALA A 10 1.457 -4.174 1.643 1.00 0.00 C ATOM 111 C ALA A 10 2.651 -4.099 0.723 1.00 0.00 C ATOM 112 O ALA A 10 3.778 -4.383 1.132 1.00 0.00 O ATOM 113 CB ALA A 10 0.715 -5.477 1.424 1.00 0.00 C ATOM 0 H ALA A 10 -0.263 -3.272 0.890 1.00 0.00 H new ATOM 0 HA ALA A 10 1.806 -4.139 2.675 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.392 -6.314 1.595 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.122 -5.540 2.119 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.341 -5.515 0.401 1.00 0.00 H new ATOM 119 N MET A 11 2.402 -3.709 -0.526 1.00 0.00 N ATOM 120 CA MET A 11 3.462 -3.590 -1.517 1.00 0.00 C ATOM 121 C MET A 11 4.482 -2.559 -1.093 1.00 0.00 C ATOM 122 O MET A 11 5.695 -2.764 -1.199 1.00 0.00 O ATOM 123 CB MET A 11 2.902 -3.282 -2.905 1.00 0.00 C ATOM 124 CG MET A 11 3.967 -3.161 -3.987 1.00 0.00 C ATOM 125 SD MET A 11 4.949 -4.662 -4.172 1.00 0.00 S ATOM 126 CE MET A 11 6.095 -4.147 -5.454 1.00 0.00 C ATOM 0 H MET A 11 1.473 -3.470 -0.873 1.00 0.00 H new ATOM 0 HA MET A 11 3.966 -4.554 -1.581 1.00 0.00 H new ATOM 0 HB2 MET A 11 2.201 -4.068 -3.186 1.00 0.00 H new ATOM 0 HB3 MET A 11 2.337 -2.351 -2.860 1.00 0.00 H new ATOM 0 HG2 MET A 11 3.488 -2.926 -4.937 1.00 0.00 H new ATOM 0 HG3 MET A 11 4.627 -2.327 -3.749 1.00 0.00 H new ATOM 0 HE1 MET A 11 6.775 -4.967 -5.685 1.00 0.00 H new ATOM 0 HE2 MET A 11 5.539 -3.873 -6.351 1.00 0.00 H new ATOM 0 HE3 MET A 11 6.668 -3.288 -5.106 1.00 0.00 H new ATOM 136 N SER A 12 4.004 -1.486 -0.607 1.00 0.00 N ATOM 137 CA SER A 12 4.846 -0.470 -0.105 1.00 0.00 C ATOM 138 C SER A 12 4.344 -0.004 1.247 1.00 0.00 C ATOM 139 O SER A 12 3.453 0.848 1.330 1.00 0.00 O ATOM 140 CB SER A 12 4.912 0.689 -1.067 1.00 0.00 C ATOM 141 OG SER A 12 5.940 1.597 -0.703 1.00 0.00 O ATOM 0 H SER A 12 3.007 -1.281 -0.543 1.00 0.00 H new ATOM 0 HA SER A 12 5.851 -0.875 0.011 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.091 0.318 -2.076 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.953 1.207 -1.083 1.00 0.00 H new ATOM 0 HG SER A 12 5.963 2.339 -1.343 1.00 0.00 H new ATOM 147 N PRO A 13 4.901 -0.552 2.339 1.00 0.00 N ATOM 148 CA PRO A 13 4.512 -0.155 3.683 1.00 0.00 C ATOM 149 C PRO A 13 5.126 1.189 4.047 1.00 0.00 C ATOM 150 O PRO A 13 4.817 1.779 5.077 1.00 0.00 O ATOM 151 CB PRO A 13 5.050 -1.275 4.582 1.00 0.00 C ATOM 152 CG PRO A 13 6.124 -1.961 3.798 1.00 0.00 C ATOM 153 CD PRO A 13 5.931 -1.614 2.342 1.00 0.00 C ATOM 0 HA PRO A 13 3.434 -0.028 3.787 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.446 -0.870 5.513 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.257 -1.974 4.850 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.109 -1.641 4.139 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.072 -3.040 3.943 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.860 -1.265 1.892 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.606 -2.482 1.768 1.00 0.00 H new ATOM 161 N ILE A 14 5.978 1.674 3.155 1.00 0.00 N ATOM 162 CA ILE A 14 6.649 2.942 3.312 1.00 0.00 C ATOM 163 C ILE A 14 5.695 4.031 2.882 1.00 0.00 C ATOM 164 O ILE A 14 5.678 5.149 3.404 1.00 0.00 O ATOM 165 CB ILE A 14 7.912 2.997 2.421 1.00 0.00 C ATOM 166 CG1 ILE A 14 8.796 1.771 2.674 1.00 0.00 C ATOM 167 CG2 ILE A 14 8.696 4.286 2.670 1.00 0.00 C ATOM 168 CD1 ILE A 14 9.969 1.658 1.730 1.00 0.00 C ATOM 0 H ILE A 14 6.221 1.186 2.293 1.00 0.00 H new ATOM 0 HA ILE A 14 6.949 3.073 4.352 1.00 0.00 H new ATOM 0 HB ILE A 14 7.597 2.988 1.378 1.00 0.00 H new ATOM 0 HG12 ILE A 14 9.168 1.809 3.698 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.186 0.872 2.589 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.580 4.303 2.033 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.066 5.145 2.440 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.002 4.330 3.715 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.546 0.766 1.972 1.00 0.00 H new ATOM 0 HD12 ILE A 14 9.606 1.588 0.705 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.603 2.539 1.830 1.00 0.00 H new ATOM 180 N CYS A 15 4.895 3.648 1.973 1.00 0.00 N ATOM 181 CA CYS A 15 3.926 4.482 1.337 1.00 0.00 C ATOM 182 C CYS A 15 2.610 4.406 2.112 1.00 0.00 C ATOM 183 O CYS A 15 2.089 5.423 2.576 1.00 0.00 O ATOM 184 CB CYS A 15 3.760 4.033 -0.123 1.00 0.00 C ATOM 185 SG CYS A 15 2.706 5.088 -1.166 1.00 0.00 S ATOM 0 H CYS A 15 4.887 2.690 1.622 1.00 0.00 H new ATOM 0 HA CYS A 15 4.252 5.522 1.335 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.748 3.976 -0.580 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.348 3.024 -0.128 1.00 0.00 H new HETATM 190 N NH2 A 16 2.068 3.209 2.248 1.00 0.00 N TER 193 NH2 A 16