USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=5 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot -49:sc= 0.337 USER MOD Single : A 5 HIS :FLIP no HD1:sc= -0.185 F(o=-0.77,f=-0.19) USER MOD Single : A 9 SER OG : rot -30:sc= 1.28 USER MOD Single : A 11 MET CE :methyl -111:sc= -0.751 (180deg=-1.49) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.315 7.713 -5.361 1.00 0.00 N ATOM 2 CA GLY A 1 -2.011 6.617 -6.026 1.00 0.00 C ATOM 3 C GLY A 1 -3.035 6.023 -5.105 1.00 0.00 C ATOM 4 O GLY A 1 -3.992 6.708 -4.717 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.608 8.118 -6.007 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.000 8.448 -5.093 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.840 7.356 -4.508 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.494 6.980 -6.934 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.296 5.852 -6.329 1.00 0.00 H new ATOM 10 N CYS A 2 -2.869 4.771 -4.752 1.00 0.00 N ATOM 11 CA CYS A 2 -3.712 4.154 -3.797 1.00 0.00 C ATOM 12 C CYS A 2 -3.166 4.398 -2.411 1.00 0.00 C ATOM 13 O CYS A 2 -3.668 5.249 -1.679 1.00 0.00 O ATOM 14 CB CYS A 2 -3.830 2.664 -4.093 1.00 0.00 C ATOM 15 SG CYS A 2 -2.309 1.859 -4.671 1.00 0.00 S ATOM 0 H CYS A 2 -2.141 4.164 -5.128 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.711 4.586 -3.853 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.167 2.157 -3.189 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.605 2.521 -4.846 1.00 0.00 H new ATOM 20 N CYS A 3 -2.097 3.687 -2.094 1.00 0.00 N ATOM 21 CA CYS A 3 -1.383 3.748 -0.817 1.00 0.00 C ATOM 22 C CYS A 3 -2.219 3.284 0.395 1.00 0.00 C ATOM 23 O CYS A 3 -1.752 2.477 1.195 1.00 0.00 O ATOM 24 CB CYS A 3 -0.781 5.135 -0.595 1.00 0.00 C ATOM 25 SG CYS A 3 0.187 5.304 0.942 1.00 0.00 S ATOM 0 H CYS A 3 -1.680 3.021 -2.744 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.571 3.025 -0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.139 5.378 -1.442 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.587 5.869 -0.584 1.00 0.00 H new ATOM 30 N SER A 4 -3.444 3.745 0.503 1.00 0.00 N ATOM 31 CA SER A 4 -4.311 3.443 1.618 1.00 0.00 C ATOM 32 C SER A 4 -5.219 2.243 1.286 1.00 0.00 C ATOM 33 O SER A 4 -6.328 2.113 1.805 1.00 0.00 O ATOM 34 CB SER A 4 -5.150 4.689 1.943 1.00 0.00 C ATOM 35 OG SER A 4 -5.854 4.539 3.170 1.00 0.00 O ATOM 0 H SER A 4 -3.874 4.352 -0.195 1.00 0.00 H new ATOM 0 HA SER A 4 -3.712 3.173 2.487 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.500 5.562 2.000 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.859 4.872 1.136 1.00 0.00 H new ATOM 0 HG SER A 4 -6.318 3.676 3.178 1.00 0.00 H new ATOM 41 N HIS A 5 -4.730 1.368 0.452 1.00 0.00 N ATOM 42 CA HIS A 5 -5.447 0.170 0.096 1.00 0.00 C ATOM 43 C HIS A 5 -4.586 -0.972 0.564 1.00 0.00 C ATOM 44 O HIS A 5 -3.414 -0.965 0.258 1.00 0.00 O ATOM 45 CB HIS A 5 -5.659 0.106 -1.436 1.00 0.00 C ATOM 46 CG HIS A 5 -6.536 -1.020 -1.916 1.00 0.00 C ATOM 47 ND1 HIS A 5 -7.805 -1.349 -1.565 1.00 0.00 N flip ATOM 48 CD2 HIS A 5 -6.174 -1.921 -2.895 1.00 0.00 C flip ATOM 49 CE1 HIS A 5 -8.218 -2.445 -2.320 1.00 0.00 C flip ATOM 50 NE2 HIS A 5 -7.201 -2.750 -3.104 1.00 0.00 N flip ATOM 0 H HIS A 5 -3.822 1.463 -0.002 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.436 0.137 0.554 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.094 1.050 -1.766 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -4.685 0.018 -1.918 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -5.223 -1.951 -3.406 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -9.175 -2.943 -2.273 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -7.199 -3.515 -3.778 1.00 0.00 H new ATOM 58 N PRO A 6 -5.136 -1.932 1.333 1.00 0.00 N ATOM 59 CA PRO A 6 -4.393 -3.073 1.925 1.00 0.00 C ATOM 60 C PRO A 6 -3.283 -3.674 1.040 1.00 0.00 C ATOM 61 O PRO A 6 -2.154 -3.869 1.502 1.00 0.00 O ATOM 62 CB PRO A 6 -5.492 -4.085 2.168 1.00 0.00 C ATOM 63 CG PRO A 6 -6.662 -3.250 2.549 1.00 0.00 C ATOM 64 CD PRO A 6 -6.562 -1.982 1.734 1.00 0.00 C ATOM 0 HA PRO A 6 -3.841 -2.757 2.810 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.696 -4.677 1.276 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.224 -4.784 2.960 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.596 -3.772 2.342 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.650 -3.028 3.616 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.221 -2.011 0.866 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.844 -1.107 2.319 1.00 0.00 H new ATOM 72 N VAL A 7 -3.592 -3.937 -0.223 1.00 0.00 N ATOM 73 CA VAL A 7 -2.612 -4.515 -1.147 1.00 0.00 C ATOM 74 C VAL A 7 -1.498 -3.492 -1.460 1.00 0.00 C ATOM 75 O VAL A 7 -0.308 -3.836 -1.513 1.00 0.00 O ATOM 76 CB VAL A 7 -3.278 -4.987 -2.464 1.00 0.00 C ATOM 77 CG1 VAL A 7 -2.278 -5.708 -3.354 1.00 0.00 C ATOM 78 CG2 VAL A 7 -4.472 -5.880 -2.179 1.00 0.00 C ATOM 0 H VAL A 7 -4.509 -3.762 -0.635 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.175 -5.386 -0.658 1.00 0.00 H new ATOM 0 HB VAL A 7 -3.630 -4.101 -2.993 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.772 -6.028 -4.271 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.458 -5.034 -3.600 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.886 -6.580 -2.829 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.922 -6.198 -3.120 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.146 -6.756 -1.619 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.207 -5.328 -1.594 1.00 0.00 H new ATOM 88 N CYS A 8 -1.889 -2.240 -1.613 1.00 0.00 N ATOM 89 CA CYS A 8 -0.950 -1.157 -1.880 1.00 0.00 C ATOM 90 C CYS A 8 -0.090 -0.890 -0.650 1.00 0.00 C ATOM 91 O CYS A 8 1.120 -0.701 -0.746 1.00 0.00 O ATOM 92 CB CYS A 8 -1.681 0.119 -2.331 1.00 0.00 C ATOM 93 SG CYS A 8 -2.484 -0.019 -3.944 1.00 0.00 S ATOM 0 H CYS A 8 -2.863 -1.942 -1.557 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.298 -1.464 -2.698 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.432 0.377 -1.585 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.967 0.942 -2.362 1.00 0.00 H new ATOM 98 N SER A 9 -0.714 -0.967 0.511 1.00 0.00 N ATOM 99 CA SER A 9 -0.042 -0.770 1.765 1.00 0.00 C ATOM 100 C SER A 9 0.960 -1.911 2.038 1.00 0.00 C ATOM 101 O SER A 9 1.859 -1.778 2.862 1.00 0.00 O ATOM 102 CB SER A 9 -1.075 -0.705 2.880 1.00 0.00 C ATOM 103 OG SER A 9 -2.078 0.255 2.576 1.00 0.00 O ATOM 0 H SER A 9 -1.709 -1.170 0.602 1.00 0.00 H new ATOM 0 HA SER A 9 0.516 0.165 1.724 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.532 -1.685 3.018 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.588 -0.445 3.820 1.00 0.00 H new ATOM 0 HG SER A 9 -1.692 0.967 2.024 1.00 0.00 H new ATOM 109 N ALA A 10 0.772 -3.030 1.356 1.00 0.00 N ATOM 110 CA ALA A 10 1.652 -4.166 1.491 1.00 0.00 C ATOM 111 C ALA A 10 2.813 -4.068 0.516 1.00 0.00 C ATOM 112 O ALA A 10 3.952 -4.380 0.871 1.00 0.00 O ATOM 113 CB ALA A 10 0.889 -5.453 1.270 1.00 0.00 C ATOM 0 H ALA A 10 0.006 -3.170 0.697 1.00 0.00 H new ATOM 0 HA ALA A 10 2.054 -4.167 2.504 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.567 -6.300 1.375 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.090 -5.534 2.007 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.460 -5.454 0.268 1.00 0.00 H new ATOM 119 N MET A 11 2.531 -3.623 -0.712 1.00 0.00 N ATOM 120 CA MET A 11 3.584 -3.500 -1.727 1.00 0.00 C ATOM 121 C MET A 11 4.520 -2.369 -1.384 1.00 0.00 C ATOM 122 O MET A 11 5.699 -2.381 -1.744 1.00 0.00 O ATOM 123 CB MET A 11 3.027 -3.365 -3.157 1.00 0.00 C ATOM 124 CG MET A 11 2.194 -2.123 -3.392 1.00 0.00 C ATOM 125 SD MET A 11 1.416 -2.063 -5.025 1.00 0.00 S ATOM 126 CE MET A 11 0.360 -3.508 -4.960 1.00 0.00 C ATOM 0 H MET A 11 1.600 -3.346 -1.025 1.00 0.00 H new ATOM 0 HA MET A 11 4.150 -4.431 -1.716 1.00 0.00 H new ATOM 0 HB2 MET A 11 3.860 -3.366 -3.860 1.00 0.00 H new ATOM 0 HB3 MET A 11 2.420 -4.242 -3.381 1.00 0.00 H new ATOM 0 HG2 MET A 11 1.418 -2.067 -2.628 1.00 0.00 H new ATOM 0 HG3 MET A 11 2.827 -1.244 -3.269 1.00 0.00 H new ATOM 0 HE1 MET A 11 0.738 -4.266 -5.646 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.353 -3.908 -3.946 1.00 0.00 H new ATOM 0 HE3 MET A 11 -0.654 -3.231 -5.248 1.00 0.00 H new ATOM 136 N SER A 12 3.995 -1.407 -0.702 1.00 0.00 N ATOM 137 CA SER A 12 4.761 -0.339 -0.194 1.00 0.00 C ATOM 138 C SER A 12 4.326 -0.062 1.236 1.00 0.00 C ATOM 139 O SER A 12 3.414 0.742 1.479 1.00 0.00 O ATOM 140 CB SER A 12 4.581 0.903 -1.042 1.00 0.00 C ATOM 141 OG SER A 12 5.556 1.895 -0.720 1.00 0.00 O ATOM 0 H SER A 12 3.001 -1.348 -0.482 1.00 0.00 H new ATOM 0 HA SER A 12 5.816 -0.611 -0.217 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.660 0.641 -2.097 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.581 1.309 -0.889 1.00 0.00 H new ATOM 0 HG SER A 12 5.417 2.685 -1.283 1.00 0.00 H new ATOM 147 N PRO A 13 4.946 -0.732 2.221 1.00 0.00 N ATOM 148 CA PRO A 13 4.613 -0.522 3.629 1.00 0.00 C ATOM 149 C PRO A 13 5.249 0.762 4.149 1.00 0.00 C ATOM 150 O PRO A 13 5.113 1.124 5.309 1.00 0.00 O ATOM 151 CB PRO A 13 5.202 -1.750 4.326 1.00 0.00 C ATOM 152 CG PRO A 13 6.327 -2.196 3.453 1.00 0.00 C ATOM 153 CD PRO A 13 5.991 -1.771 2.044 1.00 0.00 C ATOM 0 HA PRO A 13 3.542 -0.414 3.802 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.555 -1.503 5.327 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.455 -2.536 4.437 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.267 -1.748 3.777 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.453 -3.277 3.509 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.865 -1.374 1.528 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.624 -2.609 1.451 1.00 0.00 H new ATOM 161 N ILE A 14 5.930 1.453 3.254 1.00 0.00 N ATOM 162 CA ILE A 14 6.593 2.686 3.564 1.00 0.00 C ATOM 163 C ILE A 14 5.629 3.842 3.290 1.00 0.00 C ATOM 164 O ILE A 14 5.829 4.987 3.708 1.00 0.00 O ATOM 165 CB ILE A 14 7.916 2.820 2.752 1.00 0.00 C ATOM 166 CG1 ILE A 14 8.774 1.559 2.968 1.00 0.00 C ATOM 167 CG2 ILE A 14 8.697 4.067 3.173 1.00 0.00 C ATOM 168 CD1 ILE A 14 10.051 1.525 2.163 1.00 0.00 C ATOM 0 H ILE A 14 6.034 1.162 2.282 1.00 0.00 H new ATOM 0 HA ILE A 14 6.873 2.707 4.617 1.00 0.00 H new ATOM 0 HB ILE A 14 7.670 2.921 1.695 1.00 0.00 H new ATOM 0 HG12 ILE A 14 9.024 1.482 4.026 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.178 0.682 2.717 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.616 4.135 2.590 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.089 4.954 2.997 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.944 4.001 4.233 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.592 0.603 2.377 1.00 0.00 H new ATOM 0 HD12 ILE A 14 9.812 1.567 1.100 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.672 2.380 2.430 1.00 0.00 H new ATOM 180 N CYS A 15 4.568 3.504 2.630 1.00 0.00 N ATOM 181 CA CYS A 15 3.517 4.438 2.328 1.00 0.00 C ATOM 182 C CYS A 15 2.309 4.079 3.184 1.00 0.00 C ATOM 183 O CYS A 15 1.966 4.800 4.122 1.00 0.00 O ATOM 184 CB CYS A 15 3.155 4.439 0.826 1.00 0.00 C ATOM 185 SG CYS A 15 2.047 5.817 0.307 1.00 0.00 S ATOM 0 H CYS A 15 4.399 2.561 2.279 1.00 0.00 H new ATOM 0 HA CYS A 15 3.856 5.448 2.557 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.075 4.491 0.244 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.675 3.492 0.580 1.00 0.00 H new HETATM 190 N NH2 A 16 1.663 2.969 2.874 1.00 0.00 N TER 193 NH2 A 16