USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 254 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 Set 1.1: A 1 GLY N :NH3+ -103:sc= 0.162 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot -36:sc= -0.0915 USER MOD Single : A 5 SER OG : rot 79:sc= 0.369 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -28:sc= 0.022 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.854 -10.527 11.358 1.00 0.00 N ATOM 2 CA GLY A 1 13.664 -10.574 10.152 1.00 0.00 C ATOM 3 C GLY A 1 13.340 -9.395 9.269 1.00 0.00 C ATOM 4 O GLY A 1 12.291 -8.796 9.448 1.00 0.00 O ATOM 0 H1 GLY A 1 13.434 -10.189 12.153 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.053 -9.879 11.213 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.495 -11.479 11.572 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.722 -10.563 10.414 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.478 -11.504 9.615 1.00 0.00 H new ATOM 8 N ILE A 2 14.223 -9.057 8.301 1.00 0.00 N ATOM 9 CA ILE A 2 13.907 -7.980 7.365 1.00 0.00 C ATOM 10 C ILE A 2 12.994 -8.599 6.334 1.00 0.00 C ATOM 11 O ILE A 2 11.891 -8.107 6.162 1.00 0.00 O ATOM 12 CB ILE A 2 15.175 -7.324 6.736 1.00 0.00 C ATOM 13 CG1 ILE A 2 16.054 -6.700 7.864 1.00 0.00 C ATOM 14 CG2 ILE A 2 14.756 -6.266 5.675 1.00 0.00 C ATOM 15 CD1 ILE A 2 17.407 -6.128 7.362 1.00 0.00 C ATOM 0 H ILE A 2 15.129 -9.504 8.158 1.00 0.00 H new ATOM 0 HA ILE A 2 13.421 -7.148 7.875 1.00 0.00 H new ATOM 0 HB ILE A 2 15.771 -8.081 6.226 1.00 0.00 H new ATOM 0 HG12 ILE A 2 15.492 -5.903 8.351 1.00 0.00 H new ATOM 0 HG13 ILE A 2 16.250 -7.460 8.621 1.00 0.00 H new ATOM 0 HG21 ILE A 2 15.647 -5.813 5.241 1.00 0.00 H new ATOM 0 HG22 ILE A 2 14.175 -6.749 4.889 1.00 0.00 H new ATOM 0 HG23 ILE A 2 14.151 -5.494 6.150 1.00 0.00 H new ATOM 0 HD11 ILE A 2 17.961 -5.712 8.204 1.00 0.00 H new ATOM 0 HD12 ILE A 2 17.991 -6.925 6.902 1.00 0.00 H new ATOM 0 HD13 ILE A 2 17.221 -5.344 6.628 1.00 0.00 H new ATOM 27 N LEU A 3 13.426 -9.683 5.648 1.00 0.00 N ATOM 28 CA LEU A 3 12.548 -10.331 4.676 1.00 0.00 C ATOM 29 C LEU A 3 11.157 -10.563 5.224 1.00 0.00 C ATOM 30 O LEU A 3 10.214 -10.436 4.460 1.00 0.00 O ATOM 31 CB LEU A 3 13.107 -11.655 4.074 1.00 0.00 C ATOM 32 CG LEU A 3 13.108 -12.909 5.005 1.00 0.00 C ATOM 33 CD1 LEU A 3 13.433 -14.176 4.162 1.00 0.00 C ATOM 34 CD2 LEU A 3 14.129 -12.809 6.173 1.00 0.00 C ATOM 0 H LEU A 3 14.348 -10.108 5.751 1.00 0.00 H new ATOM 0 HA LEU A 3 12.497 -9.615 3.856 1.00 0.00 H new ATOM 0 HB2 LEU A 3 12.526 -11.894 3.183 1.00 0.00 H new ATOM 0 HB3 LEU A 3 14.131 -11.474 3.748 1.00 0.00 H new ATOM 0 HG LEU A 3 12.114 -12.970 5.449 1.00 0.00 H new ATOM 0 HD11 LEU A 3 13.434 -15.053 4.809 1.00 0.00 H new ATOM 0 HD12 LEU A 3 12.678 -14.300 3.385 1.00 0.00 H new ATOM 0 HD13 LEU A 3 14.414 -14.064 3.700 1.00 0.00 H new ATOM 0 HD21 LEU A 3 14.077 -13.713 6.780 1.00 0.00 H new ATOM 0 HD22 LEU A 3 15.135 -12.701 5.768 1.00 0.00 H new ATOM 0 HD23 LEU A 3 13.891 -11.943 6.791 1.00 0.00 H new ATOM 46 N SER A 4 10.992 -10.897 6.526 1.00 0.00 N ATOM 47 CA SER A 4 9.649 -11.116 7.055 1.00 0.00 C ATOM 48 C SER A 4 8.890 -9.812 6.992 1.00 0.00 C ATOM 49 O SER A 4 7.771 -9.792 6.505 1.00 0.00 O ATOM 50 CB SER A 4 9.684 -11.612 8.523 1.00 0.00 C ATOM 51 OG SER A 4 10.341 -10.627 9.336 1.00 0.00 O ATOM 0 H SER A 4 11.750 -11.015 7.199 1.00 0.00 H new ATOM 0 HA SER A 4 9.162 -11.884 6.454 1.00 0.00 H new ATOM 0 HB2 SER A 4 8.671 -11.784 8.886 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.211 -12.564 8.586 1.00 0.00 H new ATOM 0 HG SER A 4 11.066 -10.211 8.824 1.00 0.00 H new ATOM 57 N SER A 5 9.498 -8.708 7.484 1.00 0.00 N ATOM 58 CA SER A 5 8.820 -7.416 7.433 1.00 0.00 C ATOM 59 C SER A 5 8.485 -7.039 6.008 1.00 0.00 C ATOM 60 O SER A 5 7.384 -6.570 5.768 1.00 0.00 O ATOM 61 CB SER A 5 9.709 -6.305 8.049 1.00 0.00 C ATOM 62 OG SER A 5 10.079 -6.705 9.379 1.00 0.00 O ATOM 0 H SER A 5 10.427 -8.694 7.906 1.00 0.00 H new ATOM 0 HA SER A 5 7.899 -7.507 8.009 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.599 -6.149 7.439 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.170 -5.358 8.074 1.00 0.00 H new ATOM 0 HG SER A 5 10.812 -7.354 9.333 1.00 0.00 H new ATOM 68 N PHE A 6 9.423 -7.230 5.050 1.00 0.00 N ATOM 69 CA PHE A 6 9.152 -6.822 3.674 1.00 0.00 C ATOM 70 C PHE A 6 8.061 -7.703 3.115 1.00 0.00 C ATOM 71 O PHE A 6 7.009 -7.181 2.785 1.00 0.00 O ATOM 72 CB PHE A 6 10.396 -6.839 2.740 1.00 0.00 C ATOM 73 CG PHE A 6 11.146 -5.496 2.795 1.00 0.00 C ATOM 74 CD1 PHE A 6 11.721 -5.057 3.993 1.00 0.00 C ATOM 75 CD2 PHE A 6 11.255 -4.691 1.653 1.00 0.00 C ATOM 76 CE1 PHE A 6 12.373 -3.823 4.057 1.00 0.00 C ATOM 77 CE2 PHE A 6 11.910 -3.458 1.713 1.00 0.00 C ATOM 78 CZ PHE A 6 12.467 -3.020 2.917 1.00 0.00 C ATOM 0 H PHE A 6 10.339 -7.650 5.207 1.00 0.00 H new ATOM 0 HA PHE A 6 8.839 -5.779 3.708 1.00 0.00 H new ATOM 0 HB2 PHE A 6 11.066 -7.646 3.036 1.00 0.00 H new ATOM 0 HB3 PHE A 6 10.083 -7.043 1.716 1.00 0.00 H new ATOM 0 HD1 PHE A 6 11.660 -5.677 4.875 1.00 0.00 H new ATOM 0 HD2 PHE A 6 10.829 -5.026 0.719 1.00 0.00 H new ATOM 0 HE1 PHE A 6 12.805 -3.489 4.989 1.00 0.00 H new ATOM 0 HE2 PHE A 6 11.986 -2.843 0.828 1.00 0.00 H new ATOM 0 HZ PHE A 6 12.968 -2.065 2.967 1.00 0.00 H new ATOM 88 N LYS A 7 8.261 -9.033 2.986 1.00 0.00 N ATOM 89 CA LYS A 7 7.208 -9.848 2.379 1.00 0.00 C ATOM 90 C LYS A 7 5.896 -9.598 3.087 1.00 0.00 C ATOM 91 O LYS A 7 4.869 -9.622 2.431 1.00 0.00 O ATOM 92 CB LYS A 7 7.561 -11.362 2.288 1.00 0.00 C ATOM 93 CG LYS A 7 7.518 -12.120 3.646 1.00 0.00 C ATOM 94 CD LYS A 7 6.116 -12.703 3.985 1.00 0.00 C ATOM 95 CE LYS A 7 6.104 -13.376 5.385 1.00 0.00 C ATOM 96 NZ LYS A 7 4.771 -13.941 5.699 1.00 0.00 N ATOM 0 H LYS A 7 9.098 -9.536 3.279 1.00 0.00 H new ATOM 0 HA LYS A 7 7.109 -9.533 1.340 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.868 -11.842 1.597 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.559 -11.464 1.861 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.245 -12.932 3.623 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.823 -11.441 4.442 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.373 -11.906 3.957 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.831 -13.432 3.227 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.853 -14.167 5.417 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.380 -12.645 6.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.794 -14.384 6.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.061 -13.181 5.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.520 -14.656 4.986 1.00 0.00 H new ATOM 110 N GLY A 8 5.882 -9.339 4.414 1.00 0.00 N ATOM 111 CA GLY A 8 4.613 -9.067 5.081 1.00 0.00 C ATOM 112 C GLY A 8 3.990 -7.793 4.557 1.00 0.00 C ATOM 113 O GLY A 8 2.810 -7.799 4.245 1.00 0.00 O ATOM 0 H GLY A 8 6.706 -9.315 5.015 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.929 -9.902 4.925 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.773 -8.983 6.156 1.00 0.00 H new ATOM 117 N VAL A 9 4.771 -6.690 4.478 1.00 0.00 N ATOM 118 CA VAL A 9 4.214 -5.392 4.087 1.00 0.00 C ATOM 119 C VAL A 9 4.443 -5.142 2.611 1.00 0.00 C ATOM 120 O VAL A 9 3.486 -4.938 1.880 1.00 0.00 O ATOM 121 CB VAL A 9 4.840 -4.260 4.962 1.00 0.00 C ATOM 122 CG1 VAL A 9 4.313 -2.861 4.537 1.00 0.00 C ATOM 123 CG2 VAL A 9 4.545 -4.512 6.468 1.00 0.00 C ATOM 0 H VAL A 9 5.771 -6.680 4.678 1.00 0.00 H new ATOM 0 HA VAL A 9 3.137 -5.397 4.257 1.00 0.00 H new ATOM 0 HB VAL A 9 5.919 -4.275 4.806 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.768 -2.095 5.165 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.572 -2.676 3.494 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.230 -2.830 4.653 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.988 -3.714 7.064 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.467 -4.530 6.630 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.973 -5.469 6.767 1.00 0.00 H new ATOM 133 N ALA A 10 5.717 -5.136 2.159 1.00 0.00 N ATOM 134 CA ALA A 10 6.027 -4.780 0.777 1.00 0.00 C ATOM 135 C ALA A 10 5.266 -5.592 -0.249 1.00 0.00 C ATOM 136 O ALA A 10 5.004 -5.052 -1.311 1.00 0.00 O ATOM 137 CB ALA A 10 7.542 -4.944 0.475 1.00 0.00 C ATOM 0 H ALA A 10 6.529 -5.372 2.730 1.00 0.00 H new ATOM 0 HA ALA A 10 5.721 -3.738 0.690 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.738 -4.671 -0.562 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.117 -4.296 1.136 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.835 -5.981 0.639 1.00 0.00 H new ATOM 143 N LYS A 11 4.920 -6.875 0.008 1.00 0.00 N ATOM 144 CA LYS A 11 4.315 -7.692 -1.048 1.00 0.00 C ATOM 145 C LYS A 11 3.185 -6.998 -1.781 1.00 0.00 C ATOM 146 O LYS A 11 3.123 -7.140 -2.993 1.00 0.00 O ATOM 147 CB LYS A 11 3.823 -9.086 -0.562 1.00 0.00 C ATOM 148 CG LYS A 11 2.648 -9.014 0.454 1.00 0.00 C ATOM 149 CD LYS A 11 2.232 -10.433 0.937 1.00 0.00 C ATOM 150 CE LYS A 11 1.164 -10.358 2.062 1.00 0.00 C ATOM 151 NZ LYS A 11 0.772 -11.707 2.529 1.00 0.00 N ATOM 0 H LYS A 11 5.046 -7.345 0.904 1.00 0.00 H new ATOM 0 HA LYS A 11 5.139 -7.844 -1.745 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.510 -9.672 -1.426 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.657 -9.616 -0.103 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.942 -8.407 1.311 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.794 -8.520 -0.009 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.838 -11.004 0.096 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.110 -10.967 1.301 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.556 -9.782 2.900 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.284 -9.829 1.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.058 -11.620 3.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.375 -12.248 1.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.608 -12.202 2.901 1.00 0.00 H new ATOM 165 N GLY A 12 2.290 -6.252 -1.087 1.00 0.00 N ATOM 166 CA GLY A 12 1.162 -5.607 -1.766 1.00 0.00 C ATOM 167 C GLY A 12 1.382 -4.120 -1.908 1.00 0.00 C ATOM 168 O GLY A 12 0.414 -3.376 -1.880 1.00 0.00 O ATOM 0 H GLY A 12 2.333 -6.090 -0.081 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.026 -6.052 -2.752 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.245 -5.789 -1.205 1.00 0.00 H new ATOM 172 N VAL A 13 2.646 -3.666 -2.070 1.00 0.00 N ATOM 173 CA VAL A 13 2.908 -2.230 -2.153 1.00 0.00 C ATOM 174 C VAL A 13 2.433 -1.674 -3.474 1.00 0.00 C ATOM 175 O VAL A 13 1.965 -0.548 -3.483 1.00 0.00 O ATOM 176 CB VAL A 13 4.412 -1.895 -1.900 1.00 0.00 C ATOM 177 CG1 VAL A 13 5.338 -2.306 -3.079 1.00 0.00 C ATOM 178 CG2 VAL A 13 4.629 -0.392 -1.577 1.00 0.00 C ATOM 0 H VAL A 13 3.471 -4.261 -2.143 1.00 0.00 H new ATOM 0 HA VAL A 13 2.340 -1.746 -1.359 1.00 0.00 H new ATOM 0 HB VAL A 13 4.690 -2.492 -1.031 1.00 0.00 H new ATOM 0 HG11 VAL A 13 6.369 -2.046 -2.840 1.00 0.00 H new ATOM 0 HG12 VAL A 13 5.264 -3.381 -3.242 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.032 -1.780 -3.983 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.690 -0.206 -1.408 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.283 0.214 -2.414 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.067 -0.128 -0.681 1.00 0.00 H new ATOM 188 N ALA A 14 2.541 -2.421 -4.598 1.00 0.00 N ATOM 189 CA ALA A 14 2.181 -1.854 -5.899 1.00 0.00 C ATOM 190 C ALA A 14 0.890 -1.068 -5.829 1.00 0.00 C ATOM 191 O ALA A 14 0.867 0.072 -6.267 1.00 0.00 O ATOM 192 CB ALA A 14 2.033 -2.955 -6.983 1.00 0.00 C ATOM 0 H ALA A 14 2.865 -3.388 -4.623 1.00 0.00 H new ATOM 0 HA ALA A 14 2.996 -1.184 -6.173 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.765 -2.495 -7.934 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.977 -3.489 -7.091 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.252 -3.655 -6.686 1.00 0.00 H new ATOM 198 N LYS A 15 -0.191 -1.665 -5.276 1.00 0.00 N ATOM 199 CA LYS A 15 -1.466 -0.954 -5.186 1.00 0.00 C ATOM 200 C LYS A 15 -1.527 -0.141 -3.911 1.00 0.00 C ATOM 201 O LYS A 15 -1.935 1.009 -3.956 1.00 0.00 O ATOM 202 CB LYS A 15 -2.673 -1.936 -5.195 1.00 0.00 C ATOM 203 CG LYS A 15 -2.700 -2.819 -6.475 1.00 0.00 C ATOM 204 CD LYS A 15 -3.866 -3.851 -6.483 1.00 0.00 C ATOM 205 CE LYS A 15 -5.297 -3.244 -6.576 1.00 0.00 C ATOM 206 NZ LYS A 15 -5.529 -2.468 -7.817 1.00 0.00 N ATOM 0 H LYS A 15 -0.198 -2.612 -4.898 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.529 -0.302 -6.057 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.625 -2.577 -4.314 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.601 -1.369 -5.127 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.787 -2.176 -7.351 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.752 -3.350 -6.562 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.722 -4.529 -7.324 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.803 -4.451 -5.575 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.029 -4.049 -6.518 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.466 -2.597 -5.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.499 -2.092 -7.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.852 -1.680 -7.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.399 -3.087 -8.643 1.00 0.00 H new ATOM 220 N ASP A 16 -1.151 -0.732 -2.753 1.00 0.00 N ATOM 221 CA ASP A 16 -1.403 -0.065 -1.475 1.00 0.00 C ATOM 222 C ASP A 16 -0.604 1.214 -1.330 1.00 0.00 C ATOM 223 O ASP A 16 -1.071 2.096 -0.627 1.00 0.00 O ATOM 224 CB ASP A 16 -1.139 -1.027 -0.282 1.00 0.00 C ATOM 225 CG ASP A 16 -1.800 -0.616 1.010 1.00 0.00 C ATOM 226 OD1 ASP A 16 -2.481 0.444 1.052 1.00 0.00 O ATOM 227 OD2 ASP A 16 -1.652 -1.374 2.007 1.00 0.00 O ATOM 0 H ASP A 16 -0.688 -1.638 -2.686 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.457 0.214 -1.462 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.486 -2.024 -0.552 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.064 -1.097 -0.119 1.00 0.00 H new ATOM 232 N LEU A 17 0.579 1.358 -1.975 1.00 0.00 N ATOM 233 CA LEU A 17 1.340 2.609 -1.858 1.00 0.00 C ATOM 234 C LEU A 17 0.405 3.749 -2.194 1.00 0.00 C ATOM 235 O LEU A 17 0.277 4.687 -1.424 1.00 0.00 O ATOM 236 CB LEU A 17 2.576 2.725 -2.811 1.00 0.00 C ATOM 237 CG LEU A 17 3.837 3.357 -2.148 1.00 0.00 C ATOM 238 CD1 LEU A 17 5.024 3.374 -3.153 1.00 0.00 C ATOM 239 CD2 LEU A 17 3.561 4.799 -1.644 1.00 0.00 C ATOM 0 H LEU A 17 1.010 0.644 -2.562 1.00 0.00 H new ATOM 0 HA LEU A 17 1.728 2.635 -0.840 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.832 1.731 -3.178 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.297 3.323 -3.678 1.00 0.00 H new ATOM 0 HG LEU A 17 4.095 2.741 -1.287 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.898 3.818 -2.676 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.257 2.354 -3.459 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.751 3.962 -4.029 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.464 5.204 -1.188 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.265 5.427 -2.484 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.760 4.779 -0.905 1.00 0.00 H new ATOM 251 N ALA A 18 -0.263 3.651 -3.367 1.00 0.00 N ATOM 252 CA ALA A 18 -1.202 4.695 -3.761 1.00 0.00 C ATOM 253 C ALA A 18 -2.280 4.787 -2.708 1.00 0.00 C ATOM 254 O ALA A 18 -2.665 5.887 -2.350 1.00 0.00 O ATOM 255 CB ALA A 18 -1.816 4.399 -5.153 1.00 0.00 C ATOM 0 H ALA A 18 -0.166 2.881 -4.029 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.677 5.647 -3.839 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.512 5.194 -5.420 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.022 4.347 -5.897 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.347 3.448 -5.122 1.00 0.00 H new ATOM 261 N GLY A 19 -2.772 3.645 -2.178 1.00 0.00 N ATOM 262 CA GLY A 19 -3.742 3.706 -1.088 1.00 0.00 C ATOM 263 C GLY A 19 -3.292 4.618 0.032 1.00 0.00 C ATOM 264 O GLY A 19 -4.133 5.329 0.558 1.00 0.00 O ATOM 0 H GLY A 19 -2.518 2.705 -2.482 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.699 4.055 -1.476 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.905 2.703 -0.693 1.00 0.00 H new ATOM 268 N LYS A 20 -1.996 4.623 0.432 1.00 0.00 N ATOM 269 CA LYS A 20 -1.575 5.498 1.529 1.00 0.00 C ATOM 270 C LYS A 20 -1.500 6.927 1.038 1.00 0.00 C ATOM 271 O LYS A 20 -2.191 7.778 1.576 1.00 0.00 O ATOM 272 CB LYS A 20 -0.187 5.166 2.157 1.00 0.00 C ATOM 273 CG LYS A 20 -0.187 3.957 3.136 1.00 0.00 C ATOM 274 CD LYS A 20 -0.372 2.594 2.419 1.00 0.00 C ATOM 275 CE LYS A 20 -0.218 1.385 3.388 1.00 0.00 C ATOM 276 NZ LYS A 20 -1.412 1.174 4.239 1.00 0.00 N ATOM 0 H LYS A 20 -1.257 4.051 0.023 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.327 5.343 2.302 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.521 4.965 1.353 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.176 6.046 2.688 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.752 3.945 3.689 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.986 4.088 3.866 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.358 2.561 1.956 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.360 2.507 1.616 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.027 0.482 2.808 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.652 1.544 4.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.254 0.357 4.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.582 2.023 4.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.240 0.994 3.636 1.00 0.00 H new ATOM 290 N LEU A 21 -0.641 7.215 0.034 1.00 0.00 N ATOM 291 CA LEU A 21 -0.405 8.609 -0.344 1.00 0.00 C ATOM 292 C LEU A 21 -1.697 9.226 -0.825 1.00 0.00 C ATOM 293 O LEU A 21 -1.983 10.358 -0.468 1.00 0.00 O ATOM 294 CB LEU A 21 0.664 8.770 -1.463 1.00 0.00 C ATOM 295 CG LEU A 21 2.090 8.254 -1.095 1.00 0.00 C ATOM 296 CD1 LEU A 21 3.045 8.454 -2.305 1.00 0.00 C ATOM 297 CD2 LEU A 21 2.681 8.951 0.163 1.00 0.00 C ATOM 0 H LEU A 21 -0.121 6.523 -0.506 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.028 9.112 0.546 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.321 8.240 -2.351 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.733 9.825 -1.729 1.00 0.00 H new ATOM 0 HG LEU A 21 1.996 7.195 -0.856 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.040 8.093 -2.046 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.668 7.896 -3.162 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.097 9.513 -2.556 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.674 8.550 0.369 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.753 10.024 -0.015 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.032 8.768 1.019 1.00 0.00 H new ATOM 309 N LEU A 22 -2.480 8.478 -1.633 1.00 0.00 N ATOM 310 CA LEU A 22 -3.742 8.990 -2.155 1.00 0.00 C ATOM 311 C LEU A 22 -4.891 8.404 -1.365 1.00 0.00 C ATOM 312 O LEU A 22 -5.887 8.027 -1.960 1.00 0.00 O ATOM 313 CB LEU A 22 -3.834 8.649 -3.670 1.00 0.00 C ATOM 314 CG LEU A 22 -2.572 9.040 -4.496 1.00 0.00 C ATOM 315 CD1 LEU A 22 -2.795 8.682 -5.993 1.00 0.00 C ATOM 316 CD2 LEU A 22 -2.225 10.548 -4.358 1.00 0.00 C ATOM 0 H LEU A 22 -2.254 7.529 -1.929 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.795 10.074 -2.049 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.007 7.578 -3.779 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.701 9.157 -4.092 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.729 8.475 -4.099 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.911 8.957 -6.568 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.972 7.611 -6.088 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.659 9.228 -6.373 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.339 10.773 -4.951 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.062 11.148 -4.715 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.030 10.782 -3.311 1.00 0.00 H new ATOM 328 N GLU A 23 -4.796 8.326 -0.017 1.00 0.00 N ATOM 329 CA GLU A 23 -5.935 7.838 0.762 1.00 0.00 C ATOM 330 C GLU A 23 -7.097 8.774 0.518 1.00 0.00 C ATOM 331 O GLU A 23 -8.198 8.309 0.270 1.00 0.00 O ATOM 332 CB GLU A 23 -5.601 7.761 2.278 1.00 0.00 C ATOM 333 CG GLU A 23 -6.756 7.138 3.103 1.00 0.00 C ATOM 334 CD GLU A 23 -6.384 7.093 4.563 1.00 0.00 C ATOM 335 OE1 GLU A 23 -5.563 6.214 4.940 1.00 0.00 O ATOM 336 OE2 GLU A 23 -6.906 7.935 5.344 1.00 0.00 O ATOM 0 H GLU A 23 -3.973 8.585 0.527 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.187 6.826 0.446 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.696 7.170 2.419 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.389 8.762 2.653 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.666 7.723 2.969 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.969 6.132 2.743 1.00 0.00 H new ATOM 343 N THR A 24 -6.852 10.104 0.570 1.00 0.00 N ATOM 344 CA THR A 24 -7.921 11.078 0.345 1.00 0.00 C ATOM 345 C THR A 24 -8.803 10.771 -0.849 1.00 0.00 C ATOM 346 O THR A 24 -9.963 11.148 -0.790 1.00 0.00 O ATOM 347 CB THR A 24 -7.360 12.519 0.189 1.00 0.00 C ATOM 348 OG1 THR A 24 -8.473 13.430 0.140 1.00 0.00 O ATOM 349 CG2 THR A 24 -6.484 12.674 -1.085 1.00 0.00 C ATOM 0 H THR A 24 -5.937 10.512 0.763 1.00 0.00 H new ATOM 0 HA THR A 24 -8.541 11.006 1.239 1.00 0.00 H new ATOM 0 HB THR A 24 -6.716 12.739 1.040 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.258 12.968 -0.220 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.115 13.698 -1.150 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.640 11.987 -1.032 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.082 12.447 -1.968 1.00 0.00 H new ATOM 357 N LEU A 25 -8.289 10.119 -1.923 1.00 0.00 N ATOM 358 CA LEU A 25 -9.099 9.875 -3.126 1.00 0.00 C ATOM 359 C LEU A 25 -9.084 8.426 -3.577 1.00 0.00 C ATOM 360 O LEU A 25 -10.155 7.923 -3.881 1.00 0.00 O ATOM 361 CB LEU A 25 -8.773 10.923 -4.234 1.00 0.00 C ATOM 362 CG LEU A 25 -7.343 10.852 -4.854 1.00 0.00 C ATOM 363 CD1 LEU A 25 -7.272 9.860 -6.052 1.00 0.00 C ATOM 364 CD2 LEU A 25 -6.881 12.253 -5.347 1.00 0.00 C ATOM 0 H LEU A 25 -7.335 9.762 -1.974 1.00 0.00 H new ATOM 0 HA LEU A 25 -10.146 10.034 -2.868 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.500 10.808 -5.038 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -8.915 11.919 -3.815 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.683 10.497 -4.062 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.258 9.844 -6.451 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -7.545 8.860 -5.713 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.964 10.180 -6.831 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.881 12.177 -5.775 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -7.573 12.618 -6.105 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.864 12.947 -4.507 1.00 0.00 H new ATOM 376 N LYS A 26 -7.943 7.697 -3.643 1.00 0.00 N ATOM 377 CA LYS A 26 -8.010 6.297 -4.064 1.00 0.00 C ATOM 378 C LYS A 26 -8.876 5.536 -3.090 1.00 0.00 C ATOM 379 O LYS A 26 -9.876 4.984 -3.517 1.00 0.00 O ATOM 380 CB LYS A 26 -6.634 5.578 -4.158 1.00 0.00 C ATOM 381 CG LYS A 26 -5.788 6.007 -5.389 1.00 0.00 C ATOM 382 CD LYS A 26 -6.285 5.407 -6.735 1.00 0.00 C ATOM 383 CE LYS A 26 -5.289 5.711 -7.888 1.00 0.00 C ATOM 384 NZ LYS A 26 -5.743 5.117 -9.166 1.00 0.00 N ATOM 0 H LYS A 26 -7.010 8.044 -3.419 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.422 6.308 -5.073 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.066 5.779 -3.250 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.799 4.501 -4.199 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.796 7.095 -5.462 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.753 5.706 -5.229 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.408 4.329 -6.632 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.265 5.818 -6.979 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.183 6.790 -8.004 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.304 5.319 -7.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.056 5.338 -9.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.821 4.085 -9.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.672 5.510 -9.421 1.00 0.00 H new ATOM 398 N CYS A 27 -8.526 5.485 -1.786 1.00 0.00 N ATOM 399 CA CYS A 27 -9.321 4.679 -0.861 1.00 0.00 C ATOM 400 C CYS A 27 -10.787 5.031 -0.947 1.00 0.00 C ATOM 401 O CYS A 27 -11.606 4.131 -0.863 1.00 0.00 O ATOM 402 CB CYS A 27 -8.857 4.820 0.610 1.00 0.00 C ATOM 403 SG CYS A 27 -7.278 3.940 0.845 1.00 0.00 S ATOM 0 H CYS A 27 -7.732 5.973 -1.372 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.170 3.644 -1.168 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -8.738 5.873 0.864 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.614 4.413 1.281 1.00 0.00 H new ATOM 408 N LYS A 28 -11.152 6.319 -1.123 1.00 0.00 N ATOM 409 CA LYS A 28 -12.570 6.645 -1.282 1.00 0.00 C ATOM 410 C LYS A 28 -13.075 5.997 -2.554 1.00 0.00 C ATOM 411 O LYS A 28 -14.146 5.411 -2.533 1.00 0.00 O ATOM 412 CB LYS A 28 -12.832 8.178 -1.327 1.00 0.00 C ATOM 413 CG LYS A 28 -12.884 8.834 0.084 1.00 0.00 C ATOM 414 CD LYS A 28 -11.616 8.582 0.945 1.00 0.00 C ATOM 415 CE LYS A 28 -11.705 9.313 2.313 1.00 0.00 C ATOM 416 NZ LYS A 28 -10.532 9.015 3.166 1.00 0.00 N ATOM 0 H LYS A 28 -10.512 7.112 -1.157 1.00 0.00 H new ATOM 0 HA LYS A 28 -13.104 6.262 -0.412 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -12.048 8.657 -1.914 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.775 8.364 -1.842 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -13.025 9.909 -0.031 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.755 8.454 0.618 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.493 7.512 1.110 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.733 8.924 0.405 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.772 10.388 2.148 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.617 9.012 2.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.624 9.519 4.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.483 7.991 3.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.664 9.325 2.684 1.00 0.00 H new ATOM 430 N ILE A 29 -12.321 6.090 -3.672 1.00 0.00 N ATOM 431 CA ILE A 29 -12.791 5.515 -4.932 1.00 0.00 C ATOM 432 C ILE A 29 -12.762 4.002 -4.837 1.00 0.00 C ATOM 433 O ILE A 29 -13.822 3.396 -4.824 1.00 0.00 O ATOM 434 CB ILE A 29 -11.991 6.064 -6.158 1.00 0.00 C ATOM 435 CG1 ILE A 29 -12.255 7.593 -6.335 1.00 0.00 C ATOM 436 CG2 ILE A 29 -12.348 5.273 -7.450 1.00 0.00 C ATOM 437 CD1 ILE A 29 -11.183 8.308 -7.203 1.00 0.00 C ATOM 0 H ILE A 29 -11.410 6.547 -3.720 1.00 0.00 H new ATOM 0 HA ILE A 29 -13.823 5.822 -5.102 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.926 5.924 -5.972 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -13.235 7.735 -6.791 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -12.290 8.064 -5.353 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.780 5.672 -8.290 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -12.101 4.220 -7.312 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -13.414 5.371 -7.654 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.428 9.367 -7.285 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.204 8.197 -6.737 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -11.164 7.862 -8.198 1.00 0.00 H new ATOM 449 N THR A 30 -11.571 3.359 -4.787 1.00 0.00 N ATOM 450 CA THR A 30 -11.522 1.897 -4.831 1.00 0.00 C ATOM 451 C THR A 30 -12.152 1.253 -3.617 1.00 0.00 C ATOM 452 O THR A 30 -12.665 0.153 -3.755 1.00 0.00 O ATOM 453 CB THR A 30 -10.079 1.332 -5.013 1.00 0.00 C ATOM 454 OG1 THR A 30 -10.121 -0.086 -5.262 1.00 0.00 O ATOM 455 CG2 THR A 30 -9.175 1.532 -3.768 1.00 0.00 C ATOM 0 H THR A 30 -10.664 3.821 -4.718 1.00 0.00 H new ATOM 0 HA THR A 30 -12.107 1.637 -5.714 1.00 0.00 H new ATOM 0 HB THR A 30 -9.661 1.887 -5.853 1.00 0.00 H new ATOM 0 HG1 THR A 30 -9.209 -0.425 -5.375 1.00 0.00 H new ATOM 0 HG21 THR A 30 -8.187 1.116 -3.965 1.00 0.00 H new ATOM 0 HG22 THR A 30 -9.084 2.596 -3.552 1.00 0.00 H new ATOM 0 HG23 THR A 30 -9.618 1.025 -2.911 1.00 0.00 H new ATOM 463 N GLY A 31 -12.112 1.889 -2.424 1.00 0.00 N ATOM 464 CA GLY A 31 -12.559 1.200 -1.215 1.00 0.00 C ATOM 465 C GLY A 31 -11.405 0.321 -0.798 1.00 0.00 C ATOM 466 O GLY A 31 -11.462 -0.877 -1.029 1.00 0.00 O ATOM 0 H GLY A 31 -11.785 2.845 -2.284 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.813 1.912 -0.430 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.453 0.607 -1.409 1.00 0.00 H new ATOM 470 N CYS A 32 -10.335 0.913 -0.216 1.00 0.00 N ATOM 471 CA CYS A 32 -9.132 0.138 0.087 1.00 0.00 C ATOM 472 C CYS A 32 -9.352 -0.619 1.370 1.00 0.00 C ATOM 473 O CYS A 32 -8.452 -0.788 2.178 1.00 0.00 O ATOM 474 CB CYS A 32 -7.859 1.032 0.117 1.00 0.00 C ATOM 475 SG CYS A 32 -7.874 2.135 1.569 1.00 0.00 S ATOM 0 H CYS A 32 -10.289 1.898 0.043 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.952 -0.584 -0.710 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -6.969 0.404 0.142 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.805 1.626 -0.795 1.00 0.00 H new