USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 176 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 3 HIS : no HD1:sc= -0.0117 X(o=-0.012,f=-0.012) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 11 HIS : no HE2:sc= 0.658 K(o=0.66,f=-2.1!) USER MOD Single : A 14 LYS NZ :NH3+ 160:sc= -0.0319 (180deg=-0.417) USER MOD Single : A 15 THR OG1 : rot 74:sc= 0.0269 USER MOD Single : A 17 HIS :FLIP no HD1:sc= -1.72 F(o=-2.8!,f=-1.7) USER MOD Single : A 21 THR OG1 : rot 86:sc= 1.08 USER MOD ----------------------------------------------------------------- ATOM 23 N PHE A 2 -10.814 -7.261 -3.932 1.00 0.00 N ATOM 24 CA PHE A 2 -10.566 -5.829 -4.055 1.00 0.00 C ATOM 25 C PHE A 2 -10.136 -5.225 -2.722 1.00 0.00 C ATOM 26 O PHE A 2 -9.278 -4.344 -2.685 1.00 0.00 O ATOM 27 CB PHE A 2 -11.842 -5.130 -4.526 1.00 0.00 C ATOM 28 CG PHE A 2 -11.546 -3.679 -4.821 1.00 0.00 C ATOM 29 CD1 PHE A 2 -10.980 -3.318 -6.050 1.00 0.00 C ATOM 30 CD2 PHE A 2 -11.834 -2.696 -3.866 1.00 0.00 C ATOM 31 CE1 PHE A 2 -10.703 -1.973 -6.324 1.00 0.00 C ATOM 32 CE2 PHE A 2 -11.558 -1.351 -4.142 1.00 0.00 C ATOM 33 CZ PHE A 2 -10.992 -0.990 -5.370 1.00 0.00 C ATOM 0 HA PHE A 2 -9.763 -5.686 -4.778 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -12.229 -5.621 -5.419 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -12.614 -5.206 -3.760 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -10.757 -4.076 -6.786 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -12.269 -2.975 -2.917 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -10.266 -1.694 -7.272 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -11.782 -0.592 -3.407 1.00 0.00 H new ATOM 0 HZ PHE A 2 -10.778 0.047 -5.582 1.00 0.00 H new ATOM 43 N HIS A 3 -10.725 -5.687 -1.626 1.00 0.00 N ATOM 44 CA HIS A 3 -10.367 -5.162 -0.313 1.00 0.00 C ATOM 45 C HIS A 3 -8.875 -5.343 -0.041 1.00 0.00 C ATOM 46 O HIS A 3 -8.173 -4.383 0.272 1.00 0.00 O ATOM 47 CB HIS A 3 -11.174 -5.903 0.754 1.00 0.00 C ATOM 48 CG HIS A 3 -12.635 -5.584 0.590 1.00 0.00 C ATOM 49 ND1 HIS A 3 -13.196 -4.415 1.079 1.00 0.00 N ATOM 50 CD2 HIS A 3 -13.663 -6.271 -0.007 1.00 0.00 C ATOM 51 CE1 HIS A 3 -14.506 -4.433 0.771 1.00 0.00 C ATOM 52 NE2 HIS A 3 -14.843 -5.543 0.108 1.00 0.00 N ATOM 0 H HIS A 3 -11.442 -6.413 -1.618 1.00 0.00 H new ATOM 0 HA HIS A 3 -10.593 -4.096 -0.286 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -11.013 -6.977 0.666 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -10.837 -5.611 1.748 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -13.570 -7.231 -0.492 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -15.200 -3.646 1.028 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -15.767 -5.801 -0.239 1.00 0.00 H new ATOM 60 N HIS A 4 -8.396 -6.578 -0.162 1.00 0.00 N ATOM 61 CA HIS A 4 -6.983 -6.871 0.075 1.00 0.00 C ATOM 62 C HIS A 4 -6.105 -6.258 -1.015 1.00 0.00 C ATOM 63 O HIS A 4 -5.058 -5.675 -0.730 1.00 0.00 O ATOM 64 CB HIS A 4 -6.766 -8.384 0.119 1.00 0.00 C ATOM 65 CG HIS A 4 -5.333 -8.675 0.471 1.00 0.00 C ATOM 66 ND1 HIS A 4 -4.372 -8.935 -0.492 1.00 0.00 N ATOM 67 CD2 HIS A 4 -4.683 -8.748 1.679 1.00 0.00 C ATOM 68 CE1 HIS A 4 -3.206 -9.151 0.144 1.00 0.00 C ATOM 69 NE2 HIS A 4 -3.340 -9.049 1.469 1.00 0.00 N ATOM 0 H HIS A 4 -8.960 -7.388 -0.421 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.701 -6.432 1.032 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -7.431 -8.836 0.854 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -7.011 -8.826 -0.847 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.143 -8.595 2.644 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -2.276 -9.379 -0.356 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -2.614 -9.166 2.176 1.00 0.00 H new ATOM 77 N ILE A 5 -6.536 -6.407 -2.262 1.00 0.00 N ATOM 78 CA ILE A 5 -5.779 -5.879 -3.394 1.00 0.00 C ATOM 79 C ILE A 5 -5.700 -4.353 -3.340 1.00 0.00 C ATOM 80 O ILE A 5 -4.640 -3.770 -3.568 1.00 0.00 O ATOM 81 CB ILE A 5 -6.440 -6.298 -4.715 1.00 0.00 C ATOM 82 CG1 ILE A 5 -6.316 -7.814 -4.891 1.00 0.00 C ATOM 83 CG2 ILE A 5 -5.748 -5.596 -5.892 1.00 0.00 C ATOM 84 CD1 ILE A 5 -7.188 -8.266 -6.065 1.00 0.00 C ATOM 0 H ILE A 5 -7.400 -6.886 -2.516 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.770 -6.288 -3.338 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.492 -6.014 -4.692 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.276 -8.086 -5.071 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.625 -8.323 -3.978 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.222 -5.898 -6.826 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.835 -4.516 -5.774 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.694 -5.875 -5.913 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -7.099 -9.345 -6.190 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.228 -8.008 -5.866 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.858 -7.767 -6.976 1.00 0.00 H new ATOM 96 N PHE A 6 -6.822 -3.715 -3.027 1.00 0.00 N ATOM 97 CA PHE A 6 -6.861 -2.260 -2.938 1.00 0.00 C ATOM 98 C PHE A 6 -5.981 -1.764 -1.795 1.00 0.00 C ATOM 99 O PHE A 6 -5.191 -0.834 -1.962 1.00 0.00 O ATOM 100 CB PHE A 6 -8.301 -1.792 -2.723 1.00 0.00 C ATOM 101 CG PHE A 6 -8.336 -0.282 -2.642 1.00 0.00 C ATOM 102 CD1 PHE A 6 -8.175 0.483 -3.802 1.00 0.00 C ATOM 103 CD2 PHE A 6 -8.532 0.349 -1.408 1.00 0.00 C ATOM 104 CE1 PHE A 6 -8.208 1.881 -3.728 1.00 0.00 C ATOM 105 CE2 PHE A 6 -8.564 1.746 -1.334 1.00 0.00 C ATOM 106 CZ PHE A 6 -8.403 2.513 -2.494 1.00 0.00 C ATOM 0 H PHE A 6 -7.710 -4.178 -2.832 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.480 -1.847 -3.872 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.933 -2.137 -3.542 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.702 -2.225 -1.807 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.025 -0.004 -4.754 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.659 -0.242 -0.513 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -8.083 2.472 -4.623 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.713 2.233 -0.381 1.00 0.00 H new ATOM 0 HZ PHE A 6 -8.429 3.591 -2.437 1.00 0.00 H new ATOM 116 N ARG A 7 -6.128 -2.389 -0.632 1.00 0.00 N ATOM 117 CA ARG A 7 -5.349 -2.009 0.540 1.00 0.00 C ATOM 118 C ARG A 7 -3.868 -2.313 0.336 1.00 0.00 C ATOM 119 O ARG A 7 -3.002 -1.561 0.782 1.00 0.00 O ATOM 120 CB ARG A 7 -5.855 -2.760 1.774 1.00 0.00 C ATOM 121 CG ARG A 7 -7.234 -2.229 2.168 1.00 0.00 C ATOM 122 CD ARG A 7 -7.789 -3.059 3.326 1.00 0.00 C ATOM 123 NE ARG A 7 -6.916 -2.945 4.493 1.00 0.00 N ATOM 124 CZ ARG A 7 -7.054 -1.954 5.368 1.00 0.00 C ATOM 125 NH1 ARG A 7 -7.983 -1.055 5.193 1.00 0.00 N ATOM 126 NH2 ARG A 7 -6.259 -1.878 6.401 1.00 0.00 N1+ ATOM 0 H ARG A 7 -6.778 -3.159 -0.476 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.468 -0.936 0.688 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.912 -3.828 1.564 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.156 -2.634 2.601 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -7.162 -1.181 2.459 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -7.911 -2.277 1.315 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -8.793 -2.718 3.579 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.873 -4.104 3.027 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.185 -3.641 4.639 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.603 -1.113 4.385 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.089 -0.294 5.864 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.531 -2.580 6.537 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.366 -1.117 7.072 1.00 0.00 H new ATOM 140 N GLY A 8 -3.584 -3.420 -0.343 1.00 0.00 N ATOM 141 CA GLY A 8 -2.205 -3.816 -0.602 1.00 0.00 C ATOM 142 C GLY A 8 -1.431 -2.689 -1.276 1.00 0.00 C ATOM 143 O GLY A 8 -0.236 -2.518 -1.040 1.00 0.00 O ATOM 0 H GLY A 8 -4.286 -4.055 -0.722 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.718 -4.087 0.335 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.190 -4.702 -1.236 1.00 0.00 H new ATOM 147 N ILE A 9 -2.121 -1.921 -2.111 1.00 0.00 N ATOM 148 CA ILE A 9 -1.486 -0.811 -2.813 1.00 0.00 C ATOM 149 C ILE A 9 -0.999 0.232 -1.810 1.00 0.00 C ATOM 150 O ILE A 9 0.108 0.757 -1.933 1.00 0.00 O ATOM 151 CB ILE A 9 -2.478 -0.173 -3.792 1.00 0.00 C ATOM 152 CG1 ILE A 9 -2.786 -1.162 -4.919 1.00 0.00 C ATOM 153 CG2 ILE A 9 -1.867 1.098 -4.389 1.00 0.00 C ATOM 154 CD1 ILE A 9 -3.971 -0.649 -5.739 1.00 0.00 C ATOM 0 H ILE A 9 -3.112 -2.044 -2.318 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.631 -1.190 -3.372 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.396 0.080 -3.262 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.912 -1.283 -5.559 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.015 -2.143 -4.503 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.574 1.550 -5.085 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.643 1.804 -3.590 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.948 0.846 -4.918 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.190 -1.353 -6.542 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.844 -0.550 -5.094 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.724 0.323 -6.167 1.00 0.00 H new ATOM 166 N VAL A 10 -1.841 0.533 -0.827 1.00 0.00 N ATOM 167 CA VAL A 10 -1.492 1.522 0.185 1.00 0.00 C ATOM 168 C VAL A 10 -0.236 1.093 0.942 1.00 0.00 C ATOM 169 O VAL A 10 0.671 1.896 1.161 1.00 0.00 O ATOM 170 CB VAL A 10 -2.648 1.694 1.175 1.00 0.00 C ATOM 171 CG1 VAL A 10 -2.229 2.647 2.298 1.00 0.00 C ATOM 172 CG2 VAL A 10 -3.862 2.273 0.445 1.00 0.00 C ATOM 0 H VAL A 10 -2.762 0.110 -0.710 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.299 2.471 -0.316 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.905 0.724 1.601 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.054 2.767 3.000 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.365 2.236 2.820 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.970 3.617 1.874 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.685 2.396 1.149 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.602 3.242 0.018 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -4.165 1.595 -0.353 1.00 0.00 H new ATOM 182 N HIS A 11 -0.188 -0.176 1.336 1.00 0.00 N ATOM 183 CA HIS A 11 0.966 -0.695 2.063 1.00 0.00 C ATOM 184 C HIS A 11 2.220 -0.616 1.198 1.00 0.00 C ATOM 185 O HIS A 11 3.272 -0.164 1.650 1.00 0.00 O ATOM 186 CB HIS A 11 0.714 -2.148 2.472 1.00 0.00 C ATOM 187 CG HIS A 11 -0.327 -2.191 3.559 1.00 0.00 C ATOM 188 ND1 HIS A 11 -1.683 -2.261 3.281 1.00 0.00 N ATOM 189 CD2 HIS A 11 -0.226 -2.172 4.927 1.00 0.00 C ATOM 190 CE1 HIS A 11 -2.338 -2.282 4.455 1.00 0.00 C ATOM 191 NE2 HIS A 11 -1.496 -2.229 5.492 1.00 0.00 N ATOM 0 H HIS A 11 -0.927 -0.858 1.166 1.00 0.00 H new ATOM 0 HA HIS A 11 1.115 -0.088 2.956 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.380 -2.727 1.611 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.640 -2.604 2.822 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -2.107 -2.291 2.354 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.699 -2.121 5.481 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -3.413 -2.335 4.549 1.00 0.00 H new ATOM 199 N VAL A 12 2.094 -1.065 -0.048 1.00 0.00 N ATOM 200 CA VAL A 12 3.224 -1.046 -0.971 1.00 0.00 C ATOM 201 C VAL A 12 3.708 0.388 -1.179 1.00 0.00 C ATOM 202 O VAL A 12 4.907 0.659 -1.126 1.00 0.00 O ATOM 203 CB VAL A 12 2.818 -1.655 -2.319 1.00 0.00 C ATOM 204 CG1 VAL A 12 3.949 -1.464 -3.334 1.00 0.00 C ATOM 205 CG2 VAL A 12 2.542 -3.152 -2.143 1.00 0.00 C ATOM 0 H VAL A 12 1.231 -1.442 -0.438 1.00 0.00 H new ATOM 0 HA VAL A 12 4.033 -1.638 -0.543 1.00 0.00 H new ATOM 0 HB VAL A 12 1.918 -1.157 -2.681 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.657 -1.898 -4.290 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.146 -0.400 -3.463 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.850 -1.958 -2.972 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.254 -3.584 -3.101 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.442 -3.647 -1.778 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.734 -3.291 -1.425 1.00 0.00 H new ATOM 215 N GLY A 13 2.768 1.298 -1.409 1.00 0.00 N ATOM 216 CA GLY A 13 3.111 2.700 -1.615 1.00 0.00 C ATOM 217 C GLY A 13 3.658 3.321 -0.334 1.00 0.00 C ATOM 218 O GLY A 13 4.548 4.170 -0.373 1.00 0.00 O ATOM 0 H GLY A 13 1.770 1.092 -1.457 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.852 2.784 -2.410 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.229 3.250 -1.942 1.00 0.00 H new ATOM 222 N LYS A 14 3.112 2.887 0.797 1.00 0.00 N ATOM 223 CA LYS A 14 3.544 3.406 2.090 1.00 0.00 C ATOM 224 C LYS A 14 5.026 3.120 2.313 1.00 0.00 C ATOM 225 O LYS A 14 5.780 3.998 2.733 1.00 0.00 O ATOM 226 CB LYS A 14 2.728 2.764 3.216 1.00 0.00 C ATOM 227 CG LYS A 14 3.106 3.408 4.553 1.00 0.00 C ATOM 228 CD LYS A 14 2.255 2.804 5.671 1.00 0.00 C ATOM 229 CE LYS A 14 2.637 3.442 7.007 1.00 0.00 C ATOM 230 NZ LYS A 14 2.272 4.887 6.991 1.00 0.00 N1+ ATOM 0 H LYS A 14 2.375 2.183 0.845 1.00 0.00 H new ATOM 0 HA LYS A 14 3.384 4.484 2.096 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.662 2.893 3.026 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.918 1.691 3.251 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.164 3.247 4.760 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.951 4.486 4.506 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.197 2.969 5.467 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.406 1.725 5.715 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.123 2.935 7.824 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.707 3.328 7.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.208 5.240 7.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.999 5.423 6.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.353 5.008 6.519 1.00 0.00 H new ATOM 244 N THR A 15 5.438 1.891 2.023 1.00 0.00 N ATOM 245 CA THR A 15 6.834 1.503 2.187 1.00 0.00 C ATOM 246 C THR A 15 7.719 2.246 1.190 1.00 0.00 C ATOM 247 O THR A 15 8.792 2.738 1.540 1.00 0.00 O ATOM 248 CB THR A 15 6.987 -0.006 1.986 1.00 0.00 C ATOM 249 OG1 THR A 15 6.212 -0.692 2.960 1.00 0.00 O ATOM 250 CG2 THR A 15 8.458 -0.396 2.135 1.00 0.00 C ATOM 0 H THR A 15 4.829 1.150 1.675 1.00 0.00 H new ATOM 0 HA THR A 15 7.147 1.766 3.198 1.00 0.00 H new ATOM 0 HB THR A 15 6.641 -0.277 0.988 1.00 0.00 H new ATOM 0 HG1 THR A 15 5.262 -0.622 2.731 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.566 -1.471 1.992 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.052 0.131 1.388 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.807 -0.126 3.132 1.00 0.00 H new ATOM 258 N ILE A 16 7.257 2.314 -0.055 1.00 0.00 N ATOM 259 CA ILE A 16 8.015 2.992 -1.100 1.00 0.00 C ATOM 260 C ILE A 16 8.151 4.478 -0.775 1.00 0.00 C ATOM 261 O ILE A 16 9.233 5.052 -0.898 1.00 0.00 O ATOM 262 CB ILE A 16 7.314 2.819 -2.453 1.00 0.00 C ATOM 263 CG1 ILE A 16 7.377 1.348 -2.874 1.00 0.00 C ATOM 264 CG2 ILE A 16 8.015 3.678 -3.511 1.00 0.00 C ATOM 265 CD1 ILE A 16 6.448 1.118 -4.067 1.00 0.00 C ATOM 0 H ILE A 16 6.371 1.913 -0.362 1.00 0.00 H new ATOM 0 HA ILE A 16 9.010 2.549 -1.153 1.00 0.00 H new ATOM 0 HB ILE A 16 6.274 3.132 -2.363 1.00 0.00 H new ATOM 0 HG12 ILE A 16 8.399 1.078 -3.138 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.083 0.708 -2.042 1.00 0.00 H new ATOM 0 HG21 ILE A 16 7.515 3.553 -4.471 1.00 0.00 H new ATOM 0 HG22 ILE A 16 7.974 4.726 -3.214 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.056 3.367 -3.601 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.493 0.071 -4.367 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.426 1.372 -3.786 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.762 1.747 -4.900 1.00 0.00 H new ATOM 277 N HIS A 17 7.047 5.092 -0.360 1.00 0.00 N ATOM 278 CA HIS A 17 7.057 6.511 -0.020 1.00 0.00 C ATOM 279 C HIS A 17 8.033 6.783 1.119 1.00 0.00 C ATOM 280 O HIS A 17 8.760 7.777 1.102 1.00 0.00 O ATOM 281 CB HIS A 17 5.652 6.964 0.390 1.00 0.00 C ATOM 282 CG HIS A 17 4.763 7.010 -0.823 1.00 0.00 C ATOM 283 ND1 HIS A 17 3.522 6.477 -1.073 1.00 0.00 N flip ATOM 284 CD2 HIS A 17 5.128 7.679 -1.980 1.00 0.00 C flip ATOM 285 CE1 HIS A 17 3.122 6.809 -2.364 1.00 0.00 C flip ATOM 286 NE2 HIS A 17 4.126 7.533 -2.867 1.00 0.00 N flip ATOM 0 H HIS A 17 6.142 4.634 -0.252 1.00 0.00 H new ATOM 0 HA HIS A 17 7.376 7.071 -0.899 1.00 0.00 H new ATOM 0 HB2 HIS A 17 5.239 6.278 1.130 1.00 0.00 H new ATOM 0 HB3 HIS A 17 5.698 7.948 0.857 1.00 0.00 H new ATOM 0 HD2 HIS A 17 6.049 8.219 -2.141 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.198 6.539 -2.854 1.00 0.00 H new ATOM 0 HE2 HIS A 17 4.132 7.927 -3.808 1.00 0.00 H new ATOM 294 N ARG A 18 8.042 5.895 2.108 1.00 0.00 N ATOM 295 CA ARG A 18 8.936 6.050 3.250 1.00 0.00 C ATOM 296 C ARG A 18 10.391 5.978 2.798 1.00 0.00 C ATOM 297 O ARG A 18 11.230 6.759 3.247 1.00 0.00 O ATOM 298 CB ARG A 18 8.659 4.954 4.286 1.00 0.00 C ATOM 299 CG ARG A 18 9.534 5.178 5.523 1.00 0.00 C ATOM 300 CD ARG A 18 9.244 4.093 6.561 1.00 0.00 C ATOM 301 NE ARG A 18 9.982 4.366 7.793 1.00 0.00 N ATOM 302 CZ ARG A 18 9.474 5.143 8.745 1.00 0.00 C ATOM 303 NH1 ARG A 18 8.295 5.681 8.588 1.00 0.00 N ATOM 304 NH2 ARG A 18 10.153 5.369 9.836 1.00 0.00 N1+ ATOM 0 H ARG A 18 7.446 5.068 2.142 1.00 0.00 H new ATOM 0 HA ARG A 18 8.756 7.025 3.703 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.606 4.964 4.567 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.865 3.974 3.856 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.588 5.156 5.244 1.00 0.00 H new ATOM 0 HG3 ARG A 18 9.337 6.163 5.947 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.175 4.055 6.769 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.527 3.117 6.167 1.00 0.00 H new ATOM 0 HE ARG A 18 10.905 3.952 7.925 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.764 5.505 7.735 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.905 6.277 9.318 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.075 4.949 9.959 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.762 5.965 10.566 1.00 0.00 H new ATOM 318 N LEU A 19 10.685 5.033 1.911 1.00 0.00 N ATOM 319 CA LEU A 19 12.047 4.872 1.416 1.00 0.00 C ATOM 320 C LEU A 19 12.498 6.132 0.681 1.00 0.00 C ATOM 321 O LEU A 19 13.624 6.596 0.862 1.00 0.00 O ATOM 322 CB LEU A 19 12.125 3.663 0.470 1.00 0.00 C ATOM 323 CG LEU A 19 13.551 3.506 -0.082 1.00 0.00 C ATOM 324 CD1 LEU A 19 14.552 3.338 1.076 1.00 0.00 C ATOM 325 CD2 LEU A 19 13.608 2.274 -0.995 1.00 0.00 C ATOM 0 H LEU A 19 10.008 4.375 1.524 1.00 0.00 H new ATOM 0 HA LEU A 19 12.708 4.704 2.267 1.00 0.00 H new ATOM 0 HB2 LEU A 19 11.832 2.758 1.002 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.422 3.791 -0.353 1.00 0.00 H new ATOM 0 HG LEU A 19 13.816 4.398 -0.650 1.00 0.00 H new ATOM 0 HD11 LEU A 19 15.559 3.228 0.673 1.00 0.00 H new ATOM 0 HD12 LEU A 19 14.513 4.216 1.721 1.00 0.00 H new ATOM 0 HD13 LEU A 19 14.293 2.451 1.655 1.00 0.00 H new ATOM 0 HD21 LEU A 19 14.618 2.159 -1.389 1.00 0.00 H new ATOM 0 HD22 LEU A 19 13.338 1.385 -0.424 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.909 2.401 -1.821 1.00 0.00 H new ATOM 337 N VAL A 20 11.617 6.676 -0.152 1.00 0.00 N ATOM 338 CA VAL A 20 11.941 7.878 -0.912 1.00 0.00 C ATOM 339 C VAL A 20 12.224 9.046 0.029 1.00 0.00 C ATOM 340 O VAL A 20 13.187 9.788 -0.163 1.00 0.00 O ATOM 341 CB VAL A 20 10.779 8.235 -1.843 1.00 0.00 C ATOM 342 CG1 VAL A 20 11.074 9.562 -2.547 1.00 0.00 C ATOM 343 CG2 VAL A 20 10.604 7.129 -2.890 1.00 0.00 C ATOM 0 H VAL A 20 10.680 6.307 -0.317 1.00 0.00 H new ATOM 0 HA VAL A 20 12.834 7.682 -1.506 1.00 0.00 H new ATOM 0 HB VAL A 20 9.864 8.331 -1.259 1.00 0.00 H new ATOM 0 HG11 VAL A 20 10.246 9.814 -3.209 1.00 0.00 H new ATOM 0 HG12 VAL A 20 11.197 10.349 -1.803 1.00 0.00 H new ATOM 0 HG13 VAL A 20 11.990 9.469 -3.131 1.00 0.00 H new ATOM 0 HG21 VAL A 20 9.777 7.383 -3.553 1.00 0.00 H new ATOM 0 HG22 VAL A 20 11.520 7.032 -3.473 1.00 0.00 H new ATOM 0 HG23 VAL A 20 10.391 6.185 -2.389 1.00 0.00 H new ATOM 353 N THR A 21 11.382 9.201 1.046 1.00 0.00 N ATOM 354 CA THR A 21 11.554 10.283 2.010 1.00 0.00 C ATOM 355 C THR A 21 12.817 10.062 2.845 1.00 0.00 C ATOM 356 O THR A 21 13.041 10.751 3.841 1.00 0.00 O ATOM 357 CB THR A 21 10.323 10.368 2.929 1.00 0.00 C ATOM 358 OG1 THR A 21 9.156 10.054 2.184 1.00 0.00 O ATOM 359 CG2 THR A 21 10.196 11.783 3.504 1.00 0.00 C ATOM 0 H THR A 21 10.580 8.597 1.224 1.00 0.00 H new ATOM 0 HA THR A 21 11.659 11.221 1.465 1.00 0.00 H new ATOM 0 HB THR A 21 10.438 9.658 3.748 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.026 9.083 2.174 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.322 11.835 4.153 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.090 12.024 4.079 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.085 12.498 2.689 1.00 0.00 H new