USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 114 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 1 ARG N :NH3+ -178:sc= -0.145 (180deg=-0.169) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.372 -1.402 0.748 1.00 3.25 N ATOM 2 CA ARG A 1 3.153 -1.117 -0.450 1.00 74.21 C ATOM 3 C ARG A 1 3.947 -2.345 -0.888 1.00 41.41 C ATOM 4 O ARG A 1 4.587 -2.339 -1.939 1.00 14.30 O ATOM 5 CB ARG A 1 4.104 0.054 -0.197 1.00 24.25 C ATOM 6 CG ARG A 1 4.025 1.143 -1.255 1.00 33.23 C ATOM 7 CD ARG A 1 4.777 2.393 -0.825 1.00 45.24 C ATOM 8 NE ARG A 1 3.870 3.480 -0.465 1.00 22.42 N ATOM 9 CZ ARG A 1 3.114 4.128 -1.343 1.00 4.12 C ATOM 10 NH1 ARG A 1 3.155 3.800 -2.627 1.00 14.31 N ATOM 11 NH2 ARG A 1 2.314 5.106 -0.938 1.00 41.41 N ATOM 0 H1 ARG A 1 1.815 -0.563 1.007 1.00 3.25 H new ATOM 0 H2 ARG A 1 1.731 -2.200 0.563 1.00 3.25 H new ATOM 0 H3 ARG A 1 3.013 -1.647 1.530 1.00 3.25 H new ATOM 0 HA ARG A 1 2.461 -0.850 -1.249 1.00 74.21 H new ATOM 0 HB2 ARG A 1 3.880 0.489 0.777 1.00 24.25 H new ATOM 0 HB3 ARG A 1 5.126 -0.322 -0.151 1.00 24.25 H new ATOM 0 HG2 ARG A 1 4.440 0.772 -2.192 1.00 33.23 H new ATOM 0 HG3 ARG A 1 2.981 1.392 -1.445 1.00 33.23 H new ATOM 0 HD2 ARG A 1 5.416 2.157 0.026 1.00 45.24 H new ATOM 0 HD3 ARG A 1 5.431 2.719 -1.634 1.00 45.24 H new ATOM 0 HE ARG A 1 3.814 3.756 0.515 1.00 22.42 H new ATOM 0 HH11 ARG A 1 3.768 3.048 -2.942 1.00 14.31 H new ATOM 0 HH12 ARG A 1 2.573 4.299 -3.300 1.00 14.31 H new ATOM 0 HH21 ARG A 1 2.279 5.361 0.049 1.00 41.41 H new ATOM 0 HH22 ARG A 1 1.734 5.603 -1.614 1.00 41.41 H new ATOM 25 N MET A 2 3.898 -3.395 -0.075 1.00 31.30 N ATOM 26 CA MET A 2 4.611 -4.630 -0.379 1.00 3.14 C ATOM 27 C MET A 2 3.928 -5.387 -1.514 1.00 32.23 C ATOM 28 O MET A 2 4.458 -6.376 -2.022 1.00 74.43 O ATOM 29 CB MET A 2 4.692 -5.517 0.864 1.00 3.41 C ATOM 30 CG MET A 2 5.876 -6.470 0.854 1.00 55.14 C ATOM 31 SD MET A 2 5.744 -7.755 2.113 1.00 11.11 S ATOM 32 CE MET A 2 6.518 -6.944 3.509 1.00 21.10 C ATOM 0 H MET A 2 3.372 -3.415 0.799 1.00 31.30 H new ATOM 0 HA MET A 2 5.621 -4.368 -0.696 1.00 3.14 H new ATOM 0 HB2 MET A 2 4.753 -4.884 1.749 1.00 3.41 H new ATOM 0 HB3 MET A 2 3.772 -6.095 0.949 1.00 3.41 H new ATOM 0 HG2 MET A 2 5.954 -6.936 -0.128 1.00 55.14 H new ATOM 0 HG3 MET A 2 6.794 -5.904 1.013 1.00 55.14 H new ATOM 0 HE1 MET A 2 6.513 -7.615 4.368 1.00 21.10 H new ATOM 0 HE2 MET A 2 7.546 -6.687 3.256 1.00 21.10 H new ATOM 0 HE3 MET A 2 5.967 -6.036 3.754 1.00 21.10 H new ATOM 42 N LEU A 3 2.750 -4.917 -1.907 1.00 22.31 N ATOM 43 CA LEU A 3 1.994 -5.549 -2.983 1.00 71.35 C ATOM 44 C LEU A 3 2.120 -4.753 -4.278 1.00 74.20 C ATOM 45 O LEU A 3 1.872 -5.275 -5.366 1.00 2.13 O ATOM 46 CB LEU A 3 0.521 -5.677 -2.591 1.00 44.15 C ATOM 47 CG LEU A 3 0.060 -7.070 -2.158 1.00 5.43 C ATOM 48 CD1 LEU A 3 -0.729 -6.992 -0.860 1.00 2.01 C ATOM 49 CD2 LEU A 3 -0.773 -7.719 -3.252 1.00 15.10 C ATOM 0 H LEU A 3 2.297 -4.100 -1.497 1.00 22.31 H new ATOM 0 HA LEU A 3 2.408 -6.544 -3.148 1.00 71.35 H new ATOM 0 HB2 LEU A 3 0.321 -4.980 -1.777 1.00 44.15 H new ATOM 0 HB3 LEU A 3 -0.088 -5.361 -3.438 1.00 44.15 H new ATOM 0 HG LEU A 3 0.942 -7.687 -1.986 1.00 5.43 H new ATOM 0 HD11 LEU A 3 -1.049 -7.992 -0.568 1.00 2.01 H new ATOM 0 HD12 LEU A 3 -0.100 -6.569 -0.077 1.00 2.01 H new ATOM 0 HD13 LEU A 3 -1.605 -6.359 -1.004 1.00 2.01 H new ATOM 0 HD21 LEU A 3 -1.092 -8.709 -2.927 1.00 15.10 H new ATOM 0 HD22 LEU A 3 -1.649 -7.104 -3.456 1.00 15.10 H new ATOM 0 HD23 LEU A 3 -0.175 -7.810 -4.159 1.00 15.10 H new ATOM 61 N LEU A 4 2.508 -3.489 -4.155 1.00 4.24 N ATOM 62 CA LEU A 4 2.669 -2.621 -5.316 1.00 14.15 C ATOM 63 C LEU A 4 4.117 -2.613 -5.793 1.00 1.42 C ATOM 64 O LEU A 4 4.399 -2.315 -6.954 1.00 3.24 O ATOM 65 CB LEU A 4 2.222 -1.198 -4.978 1.00 30.54 C ATOM 66 CG LEU A 4 0.947 -1.073 -4.145 1.00 62.44 C ATOM 67 CD1 LEU A 4 0.646 0.387 -3.843 1.00 50.14 C ATOM 68 CD2 LEU A 4 -0.226 -1.722 -4.865 1.00 3.25 C ATOM 0 H LEU A 4 2.717 -3.042 -3.262 1.00 4.24 H new ATOM 0 HA LEU A 4 2.044 -3.010 -6.120 1.00 14.15 H new ATOM 0 HB2 LEU A 4 3.032 -0.702 -4.442 1.00 30.54 H new ATOM 0 HB3 LEU A 4 2.077 -0.653 -5.911 1.00 30.54 H new ATOM 0 HG LEU A 4 1.102 -1.594 -3.200 1.00 62.44 H new ATOM 0 HD11 LEU A 4 -0.265 0.455 -3.249 1.00 50.14 H new ATOM 0 HD12 LEU A 4 1.476 0.822 -3.286 1.00 50.14 H new ATOM 0 HD13 LEU A 4 0.512 0.932 -4.778 1.00 50.14 H new ATOM 0 HD21 LEU A 4 -1.125 -1.624 -4.257 1.00 3.25 H new ATOM 0 HD22 LEU A 4 -0.381 -1.230 -5.825 1.00 3.25 H new ATOM 0 HD23 LEU A 4 -0.013 -2.778 -5.029 1.00 3.25 H new ATOM 80 N THR A 5 5.035 -2.945 -4.889 1.00 72.32 N ATOM 81 CA THR A 5 6.454 -2.977 -5.216 1.00 1.25 C ATOM 82 C THR A 5 6.771 -4.112 -6.181 1.00 31.42 C ATOM 83 O THR A 5 7.293 -3.901 -7.276 1.00 23.20 O ATOM 84 CB THR A 5 7.319 -3.138 -3.951 1.00 75.33 C ATOM 85 OG1 THR A 5 7.636 -1.851 -3.407 1.00 23.11 O ATOM 86 CG2 THR A 5 8.603 -3.891 -4.266 1.00 41.43 C ATOM 0 H THR A 5 4.819 -3.196 -3.924 1.00 72.32 H new ATOM 0 HA THR A 5 6.690 -2.024 -5.690 1.00 1.25 H new ATOM 0 HB THR A 5 6.750 -3.711 -3.219 1.00 75.33 H new ATOM 0 HG1 THR A 5 8.184 -1.962 -2.602 1.00 23.11 H new ATOM 0 HG21 THR A 5 9.197 -3.993 -3.358 1.00 41.43 H new ATOM 0 HG22 THR A 5 8.359 -4.881 -4.653 1.00 41.43 H new ATOM 0 HG23 THR A 5 9.174 -3.340 -5.014 1.00 41.43 H new ATOM 94 N PRO A 6 6.445 -5.347 -5.771 1.00 1.53 N ATOM 95 CA PRO A 6 6.685 -6.542 -6.587 1.00 21.21 C ATOM 96 C PRO A 6 5.773 -6.602 -7.808 1.00 64.41 C ATOM 97 O PRO A 6 6.111 -7.219 -8.818 1.00 40.14 O ATOM 98 CB PRO A 6 6.372 -7.694 -5.628 1.00 35.44 C ATOM 99 CG PRO A 6 5.424 -7.115 -4.636 1.00 64.23 C ATOM 100 CD PRO A 6 5.818 -5.672 -4.478 1.00 52.34 C ATOM 0 HA PRO A 6 7.698 -6.566 -6.988 1.00 21.21 H new ATOM 0 HB2 PRO A 6 5.927 -8.538 -6.155 1.00 35.44 H new ATOM 0 HB3 PRO A 6 7.276 -8.062 -5.143 1.00 35.44 H new ATOM 0 HG2 PRO A 6 4.395 -7.202 -4.983 1.00 64.23 H new ATOM 0 HG3 PRO A 6 5.485 -7.642 -3.684 1.00 64.23 H new ATOM 0 HD2 PRO A 6 4.953 -5.039 -4.280 1.00 52.34 H new ATOM 0 HD3 PRO A 6 6.512 -5.533 -3.649 1.00 52.34 H new ATOM 108 N LEU A 7 4.615 -5.958 -7.708 1.00 21.35 N ATOM 109 CA LEU A 7 3.654 -5.937 -8.805 1.00 72.14 C ATOM 110 C LEU A 7 3.924 -4.766 -9.744 1.00 45.14 C ATOM 111 O LEU A 7 3.464 -4.754 -10.885 1.00 51.41 O ATOM 112 CB LEU A 7 2.228 -5.851 -8.258 1.00 50.45 C ATOM 113 CG LEU A 7 1.115 -6.272 -9.218 1.00 14.24 C ATOM 114 CD1 LEU A 7 0.943 -7.783 -9.208 1.00 34.12 C ATOM 115 CD2 LEU A 7 -0.192 -5.582 -8.854 1.00 4.22 C ATOM 0 H LEU A 7 4.319 -5.444 -6.878 1.00 21.35 H new ATOM 0 HA LEU A 7 3.764 -6.863 -9.370 1.00 72.14 H new ATOM 0 HB2 LEU A 7 2.165 -6.473 -7.365 1.00 50.45 H new ATOM 0 HB3 LEU A 7 2.041 -4.824 -7.945 1.00 50.45 H new ATOM 0 HG LEU A 7 1.396 -5.966 -10.226 1.00 14.24 H new ATOM 0 HD11 LEU A 7 0.146 -8.063 -9.897 1.00 34.12 H new ATOM 0 HD12 LEU A 7 1.874 -8.257 -9.518 1.00 34.12 H new ATOM 0 HD13 LEU A 7 0.685 -8.113 -8.202 1.00 34.12 H new ATOM 0 HD21 LEU A 7 -0.973 -5.893 -9.548 1.00 4.22 H new ATOM 0 HD22 LEU A 7 -0.478 -5.857 -7.839 1.00 4.22 H new ATOM 0 HD23 LEU A 7 -0.062 -4.501 -8.915 1.00 4.22 H new ATOM 127 N ALA A 8 4.672 -3.783 -9.255 1.00 64.32 N ATOM 128 CA ALA A 8 5.005 -2.609 -10.051 1.00 74.44 C ATOM 129 C ALA A 8 5.581 -3.008 -11.404 1.00 12.33 C ATOM 130 O ALA A 8 5.416 -2.298 -12.396 1.00 64.31 O ATOM 131 CB ALA A 8 5.988 -1.722 -9.298 1.00 52.52 C ATOM 0 H ALA A 8 5.059 -3.776 -8.311 1.00 64.32 H new ATOM 0 HA ALA A 8 4.087 -2.048 -10.227 1.00 74.44 H new ATOM 0 HB1 ALA A 8 6.228 -0.849 -9.904 1.00 52.52 H new ATOM 0 HB2 ALA A 8 5.540 -1.399 -8.358 1.00 52.52 H new ATOM 0 HB3 ALA A 8 6.900 -2.283 -9.092 1.00 52.52 H new ATOM 137 N LYS A 9 6.259 -4.150 -11.439 1.00 54.43 N ATOM 138 CA LYS A 9 6.859 -4.646 -12.673 1.00 4.02 C ATOM 139 C LYS A 9 5.802 -5.262 -13.583 1.00 20.15 C ATOM 140 O LYS A 9 5.566 -4.777 -14.691 1.00 15.54 O ATOM 141 CB LYS A 9 7.940 -5.683 -12.356 1.00 2.30 C ATOM 142 CG LYS A 9 9.232 -5.469 -13.126 1.00 2.15 C ATOM 143 CD LYS A 9 10.391 -5.154 -12.194 1.00 3.21 C ATOM 144 CE LYS A 9 10.421 -3.678 -11.822 1.00 31.04 C ATOM 145 NZ LYS A 9 11.769 -3.253 -11.354 1.00 51.11 N ATOM 0 H LYS A 9 6.407 -4.750 -10.627 1.00 54.43 H new ATOM 0 HA LYS A 9 7.313 -3.802 -13.192 1.00 4.02 H new ATOM 0 HB2 LYS A 9 8.155 -5.657 -11.288 1.00 2.30 H new ATOM 0 HB3 LYS A 9 7.554 -6.678 -12.579 1.00 2.30 H new ATOM 0 HG2 LYS A 9 9.463 -6.362 -13.706 1.00 2.15 H new ATOM 0 HG3 LYS A 9 9.102 -4.652 -13.836 1.00 2.15 H new ATOM 0 HD2 LYS A 9 10.307 -5.757 -11.290 1.00 3.21 H new ATOM 0 HD3 LYS A 9 11.330 -5.429 -12.674 1.00 3.21 H new ATOM 0 HE2 LYS A 9 10.131 -3.080 -12.686 1.00 31.04 H new ATOM 0 HE3 LYS A 9 9.687 -3.485 -11.039 1.00 31.04 H new ATOM 0 HZ1 LYS A 9 11.749 -2.242 -11.110 1.00 51.11 H new ATOM 0 HZ2 LYS A 9 12.036 -3.806 -10.515 1.00 51.11 H new ATOM 0 HZ3 LYS A 9 12.465 -3.413 -12.110 1.00 51.11 H new ATOM 159 N ILE A 10 5.169 -6.330 -13.110 1.00 15.11 N ATOM 160 CA ILE A 10 4.135 -7.008 -13.883 1.00 22.21 C ATOM 161 C ILE A 10 3.069 -6.025 -14.356 1.00 11.20 C ATOM 162 O ILE A 10 2.407 -6.253 -15.370 1.00 24.21 O ATOM 163 CB ILE A 10 3.461 -8.124 -13.062 1.00 31.23 C ATOM 164 CG1 ILE A 10 3.135 -9.320 -13.959 1.00 14.42 C ATOM 165 CG2 ILE A 10 2.201 -7.599 -12.391 1.00 53.45 C ATOM 166 CD1 ILE A 10 4.361 -10.027 -14.492 1.00 5.43 C ATOM 0 H ILE A 10 5.353 -6.744 -12.196 1.00 15.11 H new ATOM 0 HA ILE A 10 4.627 -7.451 -14.749 1.00 22.21 H new ATOM 0 HB ILE A 10 4.152 -8.453 -12.286 1.00 31.23 H new ATOM 0 HG12 ILE A 10 2.531 -10.032 -13.396 1.00 14.42 H new ATOM 0 HG13 ILE A 10 2.528 -8.980 -14.798 1.00 14.42 H new ATOM 0 HG21 ILE A 10 1.736 -8.399 -11.815 1.00 53.45 H new ATOM 0 HG22 ILE A 10 2.459 -6.775 -11.726 1.00 53.45 H new ATOM 0 HG23 ILE A 10 1.504 -7.247 -13.151 1.00 53.45 H new ATOM 0 HD11 ILE A 10 4.054 -10.864 -15.119 1.00 5.43 H new ATOM 0 HD12 ILE A 10 4.955 -9.330 -15.082 1.00 5.43 H new ATOM 0 HD13 ILE A 10 4.958 -10.398 -13.659 1.00 5.43 H new ATOM 178 N ILE A 11 2.910 -4.932 -13.618 1.00 45.23 N ATOM 179 CA ILE A 11 1.926 -3.914 -13.964 1.00 65.15 C ATOM 180 C ILE A 11 2.091 -3.460 -15.411 1.00 2.31 C ATOM 181 O ILE A 11 1.137 -3.006 -16.041 1.00 14.04 O ATOM 182 CB ILE A 11 2.036 -2.688 -13.039 1.00 11.33 C ATOM 183 CG1 ILE A 11 0.644 -2.139 -12.716 1.00 72.33 C ATOM 184 CG2 ILE A 11 2.899 -1.613 -13.681 1.00 10.44 C ATOM 185 CD1 ILE A 11 -0.200 -3.082 -11.886 1.00 14.32 C ATOM 0 H ILE A 11 3.450 -4.729 -12.777 1.00 45.23 H new ATOM 0 HA ILE A 11 0.943 -4.369 -13.837 1.00 65.15 H new ATOM 0 HB ILE A 11 2.510 -2.997 -12.107 1.00 11.33 H new ATOM 0 HG12 ILE A 11 0.750 -1.194 -12.183 1.00 72.33 H new ATOM 0 HG13 ILE A 11 0.122 -1.922 -13.648 1.00 72.33 H new ATOM 0 HG21 ILE A 11 2.966 -0.754 -13.014 1.00 10.44 H new ATOM 0 HG22 ILE A 11 3.898 -2.009 -13.864 1.00 10.44 H new ATOM 0 HG23 ILE A 11 2.453 -1.304 -14.626 1.00 10.44 H new ATOM 0 HD11 ILE A 11 -1.172 -2.628 -11.695 1.00 14.32 H new ATOM 0 HD12 ILE A 11 -0.337 -4.019 -12.426 1.00 14.32 H new ATOM 0 HD13 ILE A 11 0.300 -3.279 -10.938 1.00 14.32 H new ATOM 197 N ALA A 12 3.308 -3.587 -15.930 1.00 34.21 N ATOM 198 CA ALA A 12 3.597 -3.195 -17.304 1.00 21.10 C ATOM 199 C ALA A 12 3.999 -4.400 -18.147 1.00 61.51 C ATOM 200 O ALA A 12 3.775 -4.426 -19.357 1.00 63.12 O ATOM 201 CB ALA A 12 4.693 -2.139 -17.331 1.00 72.21 C ATOM 0 H ALA A 12 4.109 -3.958 -15.420 1.00 34.21 H new ATOM 0 HA ALA A 12 2.689 -2.772 -17.734 1.00 21.10 H new ATOM 0 HB1 ALA A 12 4.899 -1.855 -18.363 1.00 72.21 H new ATOM 0 HB2 ALA A 12 4.367 -1.262 -16.771 1.00 72.21 H new ATOM 0 HB3 ALA A 12 5.598 -2.543 -16.878 1.00 72.21 H new