USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=2 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= -0.361 X(o=-0.36,f=-0.86) USER MOD Single : A 4 HIS : no HD1:sc= -0.0111 X(o=-0.011,f=-0.31) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.123 K(o=-0.12,f=-0.78) USER MOD Single : A 21 THR OG1 : rot 27:sc= 0.661 USER MOD ----------------------------------------------------------------- ATOM 23 N PHE A 2 -11.581 -8.133 -2.459 1.00 0.00 N ATOM 24 CA PHE A 2 -11.296 -7.001 -3.334 1.00 0.00 C ATOM 25 C PHE A 2 -10.606 -5.887 -2.555 1.00 0.00 C ATOM 26 O PHE A 2 -9.522 -5.433 -2.924 1.00 0.00 O ATOM 27 CB PHE A 2 -12.593 -6.477 -3.952 1.00 0.00 C ATOM 28 CG PHE A 2 -13.164 -7.522 -4.879 1.00 0.00 C ATOM 29 CD1 PHE A 2 -12.748 -7.578 -6.214 1.00 0.00 C ATOM 30 CD2 PHE A 2 -14.109 -8.439 -4.402 1.00 0.00 C ATOM 31 CE1 PHE A 2 -13.277 -8.549 -7.073 1.00 0.00 C ATOM 32 CE2 PHE A 2 -14.637 -9.411 -5.259 1.00 0.00 C ATOM 33 CZ PHE A 2 -14.221 -9.465 -6.596 1.00 0.00 C ATOM 0 HA PHE A 2 -10.631 -7.336 -4.130 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -13.312 -6.238 -3.168 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -12.401 -5.555 -4.500 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -12.018 -6.872 -6.582 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -14.430 -8.396 -3.372 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -12.956 -8.591 -8.103 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -15.365 -10.119 -4.890 1.00 0.00 H new ATOM 0 HZ PHE A 2 -14.629 -10.214 -7.259 1.00 0.00 H new ATOM 43 N HIS A 3 -11.249 -5.456 -1.476 1.00 0.00 N ATOM 44 CA HIS A 3 -10.708 -4.394 -0.634 1.00 0.00 C ATOM 45 C HIS A 3 -9.291 -4.734 -0.181 1.00 0.00 C ATOM 46 O HIS A 3 -8.448 -3.850 -0.031 1.00 0.00 O ATOM 47 CB HIS A 3 -11.587 -4.186 0.600 1.00 0.00 C ATOM 48 CG HIS A 3 -11.557 -5.426 1.452 1.00 0.00 C ATOM 49 ND1 HIS A 3 -10.713 -5.552 2.544 1.00 0.00 N ATOM 50 CD2 HIS A 3 -12.261 -6.602 1.384 1.00 0.00 C ATOM 51 CE1 HIS A 3 -10.929 -6.766 3.085 1.00 0.00 C ATOM 52 NE2 HIS A 3 -11.863 -7.446 2.417 1.00 0.00 N ATOM 0 H HIS A 3 -12.147 -5.826 -1.163 1.00 0.00 H new ATOM 0 HA HIS A 3 -10.689 -3.479 -1.226 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -11.231 -3.330 1.173 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -12.610 -3.964 0.298 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -13.010 -6.837 0.642 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -10.410 -7.143 3.954 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -12.211 -8.383 2.620 1.00 0.00 H new ATOM 60 N HIS A 4 -9.037 -6.024 0.019 1.00 0.00 N ATOM 61 CA HIS A 4 -7.716 -6.472 0.443 1.00 0.00 C ATOM 62 C HIS A 4 -6.683 -6.162 -0.635 1.00 0.00 C ATOM 63 O HIS A 4 -5.584 -5.692 -0.338 1.00 0.00 O ATOM 64 CB HIS A 4 -7.736 -7.978 0.717 1.00 0.00 C ATOM 65 CG HIS A 4 -6.416 -8.400 1.299 1.00 0.00 C ATOM 66 ND1 HIS A 4 -5.359 -8.827 0.510 1.00 0.00 N ATOM 67 CD2 HIS A 4 -5.965 -8.463 2.595 1.00 0.00 C ATOM 68 CE1 HIS A 4 -4.335 -9.127 1.330 1.00 0.00 C ATOM 69 NE2 HIS A 4 -4.652 -8.922 2.612 1.00 0.00 N ATOM 0 H HIS A 4 -9.721 -6.770 -0.104 1.00 0.00 H new ATOM 0 HA HIS A 4 -7.446 -5.944 1.357 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.544 -8.222 1.407 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -7.929 -8.524 -0.207 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -6.542 -8.197 3.468 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -3.375 -9.489 0.993 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -4.058 -9.070 3.428 1.00 0.00 H new ATOM 77 N ILE A 5 -7.048 -6.429 -1.884 1.00 0.00 N ATOM 78 CA ILE A 5 -6.149 -6.174 -3.003 1.00 0.00 C ATOM 79 C ILE A 5 -5.862 -4.679 -3.130 1.00 0.00 C ATOM 80 O ILE A 5 -4.720 -4.271 -3.339 1.00 0.00 O ATOM 81 CB ILE A 5 -6.765 -6.687 -4.314 1.00 0.00 C ATOM 82 CG1 ILE A 5 -6.841 -8.218 -4.276 1.00 0.00 C ATOM 83 CG2 ILE A 5 -5.896 -6.254 -5.503 1.00 0.00 C ATOM 84 CD1 ILE A 5 -7.667 -8.719 -5.463 1.00 0.00 C ATOM 0 H ILE A 5 -7.953 -6.819 -2.146 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.215 -6.703 -2.813 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.766 -6.270 -4.427 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.838 -8.643 -4.312 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.293 -8.547 -3.340 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.338 -6.621 -6.429 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.838 -5.166 -5.534 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.894 -6.667 -5.391 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -7.721 -9.807 -5.435 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.674 -8.305 -5.407 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.196 -8.402 -6.394 1.00 0.00 H new ATOM 96 N PHE A 6 -6.908 -3.872 -2.991 1.00 0.00 N ATOM 97 CA PHE A 6 -6.765 -2.423 -3.079 1.00 0.00 C ATOM 98 C PHE A 6 -5.932 -1.897 -1.914 1.00 0.00 C ATOM 99 O PHE A 6 -5.078 -1.028 -2.087 1.00 0.00 O ATOM 100 CB PHE A 6 -8.141 -1.753 -3.081 1.00 0.00 C ATOM 101 CG PHE A 6 -7.982 -0.281 -3.378 1.00 0.00 C ATOM 102 CD1 PHE A 6 -7.801 0.151 -4.697 1.00 0.00 C ATOM 103 CD2 PHE A 6 -8.017 0.652 -2.334 1.00 0.00 C ATOM 104 CE1 PHE A 6 -7.655 1.516 -4.974 1.00 0.00 C ATOM 105 CE2 PHE A 6 -7.870 2.017 -2.610 1.00 0.00 C ATOM 106 CZ PHE A 6 -7.689 2.449 -3.930 1.00 0.00 C ATOM 0 H PHE A 6 -7.860 -4.194 -2.818 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.254 -2.184 -4.011 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.783 -2.219 -3.828 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.626 -1.890 -2.114 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -7.774 -0.569 -5.502 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.157 0.319 -1.316 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -7.516 1.849 -5.992 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -7.896 2.737 -1.805 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.576 3.502 -4.143 1.00 0.00 H new ATOM 116 N ARG A 7 -6.202 -2.430 -0.727 1.00 0.00 N ATOM 117 CA ARG A 7 -5.488 -2.010 0.471 1.00 0.00 C ATOM 118 C ARG A 7 -3.998 -2.310 0.336 1.00 0.00 C ATOM 119 O ARG A 7 -3.156 -1.539 0.797 1.00 0.00 O ATOM 120 CB ARG A 7 -6.041 -2.725 1.713 1.00 0.00 C ATOM 121 CG ARG A 7 -5.495 -2.065 2.996 1.00 0.00 C ATOM 122 CD ARG A 7 -6.388 -0.886 3.408 1.00 0.00 C ATOM 123 NE ARG A 7 -5.822 -0.195 4.561 1.00 0.00 N ATOM 124 CZ ARG A 7 -6.261 1.007 4.918 1.00 0.00 C ATOM 125 NH1 ARG A 7 -7.214 1.582 4.236 1.00 0.00 N ATOM 126 NH2 ARG A 7 -5.742 1.612 5.951 1.00 0.00 N1+ ATOM 0 H ARG A 7 -6.907 -3.150 -0.570 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.631 -0.936 0.587 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -7.130 -2.684 1.710 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.761 -3.778 1.690 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.454 -2.798 3.802 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.475 -1.717 2.829 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.491 -0.191 2.574 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.388 -1.246 3.648 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.080 -0.640 5.100 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.621 1.108 3.430 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.552 2.505 4.510 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.999 1.162 6.485 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.080 2.535 6.224 1.00 0.00 H new ATOM 140 N GLY A 8 -3.681 -3.432 -0.300 1.00 0.00 N ATOM 141 CA GLY A 8 -2.290 -3.826 -0.495 1.00 0.00 C ATOM 142 C GLY A 8 -1.504 -2.719 -1.189 1.00 0.00 C ATOM 143 O GLY A 8 -0.321 -2.525 -0.921 1.00 0.00 O ATOM 0 H GLY A 8 -4.364 -4.082 -0.688 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.833 -4.053 0.468 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.246 -4.738 -1.091 1.00 0.00 H new ATOM 147 N ILE A 9 -2.177 -1.993 -2.073 1.00 0.00 N ATOM 148 CA ILE A 9 -1.536 -0.903 -2.799 1.00 0.00 C ATOM 149 C ILE A 9 -1.078 0.174 -1.820 1.00 0.00 C ATOM 150 O ILE A 9 0.029 0.703 -1.937 1.00 0.00 O ATOM 151 CB ILE A 9 -2.501 -0.304 -3.826 1.00 0.00 C ATOM 152 CG1 ILE A 9 -3.074 -1.423 -4.711 1.00 0.00 C ATOM 153 CG2 ILE A 9 -1.762 0.714 -4.699 1.00 0.00 C ATOM 154 CD1 ILE A 9 -1.944 -2.249 -5.343 1.00 0.00 C ATOM 0 H ILE A 9 -3.160 -2.137 -2.304 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.668 -1.297 -3.328 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.316 0.196 -3.303 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.716 -2.072 -4.115 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.697 -0.991 -5.494 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.453 1.137 -5.428 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.364 1.511 -4.071 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.942 0.219 -5.220 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.372 -3.035 -5.965 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.319 -1.601 -5.957 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.338 -2.698 -4.556 1.00 0.00 H new ATOM 166 N VAL A 10 -1.939 0.493 -0.865 1.00 0.00 N ATOM 167 CA VAL A 10 -1.617 1.513 0.127 1.00 0.00 C ATOM 168 C VAL A 10 -0.364 1.113 0.907 1.00 0.00 C ATOM 169 O VAL A 10 0.521 1.936 1.137 1.00 0.00 O ATOM 170 CB VAL A 10 -2.786 1.688 1.102 1.00 0.00 C ATOM 171 CG1 VAL A 10 -2.412 2.717 2.173 1.00 0.00 C ATOM 172 CG2 VAL A 10 -4.019 2.176 0.338 1.00 0.00 C ATOM 0 H VAL A 10 -2.859 0.066 -0.754 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.434 2.454 -0.392 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.006 0.732 1.578 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.245 2.840 2.866 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.534 2.371 2.719 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.191 3.673 1.698 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.851 2.301 1.031 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.797 3.131 -0.138 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -4.288 1.444 -0.424 1.00 0.00 H new ATOM 182 N HIS A 11 -0.293 -0.154 1.303 1.00 0.00 N ATOM 183 CA HIS A 11 0.861 -0.650 2.050 1.00 0.00 C ATOM 184 C HIS A 11 2.119 -0.598 1.183 1.00 0.00 C ATOM 185 O HIS A 11 3.184 -0.183 1.638 1.00 0.00 O ATOM 186 CB HIS A 11 0.610 -2.087 2.509 1.00 0.00 C ATOM 187 CG HIS A 11 1.802 -2.583 3.280 1.00 0.00 C ATOM 188 ND1 HIS A 11 2.144 -2.075 4.523 1.00 0.00 N ATOM 189 CD2 HIS A 11 2.743 -3.542 2.997 1.00 0.00 C ATOM 190 CE1 HIS A 11 3.248 -2.723 4.939 1.00 0.00 C ATOM 191 NE2 HIS A 11 3.654 -3.629 4.046 1.00 0.00 N ATOM 0 H HIS A 11 -1.014 -0.852 1.122 1.00 0.00 H new ATOM 0 HA HIS A 11 1.008 -0.014 2.923 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.283 -2.130 3.132 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.428 -2.729 1.647 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.772 -4.138 2.097 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.744 -2.533 5.879 1.00 0.00 H new ATOM 0 HE2 HIS A 11 4.459 -4.251 4.117 1.00 0.00 H new ATOM 199 N VAL A 12 1.980 -1.033 -0.067 1.00 0.00 N ATOM 200 CA VAL A 12 3.109 -1.039 -0.993 1.00 0.00 C ATOM 201 C VAL A 12 3.639 0.381 -1.182 1.00 0.00 C ATOM 202 O VAL A 12 4.848 0.612 -1.140 1.00 0.00 O ATOM 203 CB VAL A 12 2.683 -1.617 -2.350 1.00 0.00 C ATOM 204 CG1 VAL A 12 3.806 -1.423 -3.375 1.00 0.00 C ATOM 205 CG2 VAL A 12 2.390 -3.117 -2.201 1.00 0.00 C ATOM 0 H VAL A 12 1.106 -1.383 -0.459 1.00 0.00 H new ATOM 0 HA VAL A 12 3.898 -1.664 -0.574 1.00 0.00 H new ATOM 0 HB VAL A 12 1.787 -1.099 -2.691 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.497 -1.835 -4.336 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.016 -0.359 -3.487 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.704 -1.936 -3.032 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.088 -3.526 -3.165 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.287 -3.630 -1.854 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.587 -3.261 -1.478 1.00 0.00 H new ATOM 215 N GLY A 13 2.727 1.327 -1.380 1.00 0.00 N ATOM 216 CA GLY A 13 3.112 2.723 -1.561 1.00 0.00 C ATOM 217 C GLY A 13 3.640 3.315 -0.259 1.00 0.00 C ATOM 218 O GLY A 13 4.512 4.183 -0.265 1.00 0.00 O ATOM 0 H GLY A 13 1.722 1.155 -1.419 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.876 2.796 -2.335 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.253 3.299 -1.905 1.00 0.00 H new ATOM 222 N LYS A 14 3.088 2.845 0.855 1.00 0.00 N ATOM 223 CA LYS A 14 3.499 3.344 2.163 1.00 0.00 C ATOM 224 C LYS A 14 4.981 3.062 2.397 1.00 0.00 C ATOM 225 O LYS A 14 5.725 3.938 2.839 1.00 0.00 O ATOM 226 CB LYS A 14 2.673 2.679 3.276 1.00 0.00 C ATOM 227 CG LYS A 14 2.940 3.360 4.631 1.00 0.00 C ATOM 228 CD LYS A 14 2.051 4.601 4.785 1.00 0.00 C ATOM 229 CE LYS A 14 2.240 5.201 6.179 1.00 0.00 C ATOM 230 NZ LYS A 14 1.393 6.420 6.309 1.00 0.00 N1+ ATOM 0 H LYS A 14 2.363 2.128 0.880 1.00 0.00 H new ATOM 0 HA LYS A 14 3.329 4.420 2.185 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.612 2.741 3.035 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.924 1.620 3.339 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.743 2.660 5.443 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.990 3.645 4.703 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.305 5.339 4.024 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.006 4.332 4.633 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.967 4.472 6.942 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.288 5.453 6.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.519 6.831 7.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.674 7.116 5.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.394 6.165 6.172 1.00 0.00 H new ATOM 244 N THR A 15 5.405 1.842 2.085 1.00 0.00 N ATOM 245 CA THR A 15 6.802 1.462 2.253 1.00 0.00 C ATOM 246 C THR A 15 7.690 2.227 1.276 1.00 0.00 C ATOM 247 O THR A 15 8.755 2.723 1.641 1.00 0.00 O ATOM 248 CB THR A 15 6.969 -0.043 2.033 1.00 0.00 C ATOM 249 OG1 THR A 15 6.193 -0.746 2.994 1.00 0.00 O ATOM 250 CG2 THR A 15 8.443 -0.423 2.189 1.00 0.00 C ATOM 0 H THR A 15 4.805 1.104 1.717 1.00 0.00 H new ATOM 0 HA THR A 15 7.104 1.712 3.270 1.00 0.00 H new ATOM 0 HB THR A 15 6.634 -0.305 1.030 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.296 -1.711 2.855 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.561 -1.495 2.032 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.038 0.119 1.454 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.781 -0.164 3.192 1.00 0.00 H new ATOM 258 N ILE A 16 7.233 2.313 0.030 1.00 0.00 N ATOM 259 CA ILE A 16 7.987 3.015 -1.001 1.00 0.00 C ATOM 260 C ILE A 16 8.101 4.499 -0.657 1.00 0.00 C ATOM 261 O ILE A 16 9.170 5.096 -0.785 1.00 0.00 O ATOM 262 CB ILE A 16 7.306 2.847 -2.365 1.00 0.00 C ATOM 263 CG1 ILE A 16 7.413 1.382 -2.809 1.00 0.00 C ATOM 264 CG2 ILE A 16 7.991 3.745 -3.402 1.00 0.00 C ATOM 265 CD1 ILE A 16 6.528 1.146 -4.038 1.00 0.00 C ATOM 0 H ILE A 16 6.352 1.909 -0.287 1.00 0.00 H new ATOM 0 HA ILE A 16 8.988 2.586 -1.050 1.00 0.00 H new ATOM 0 HB ILE A 16 6.257 3.130 -2.282 1.00 0.00 H new ATOM 0 HG12 ILE A 16 8.449 1.138 -3.043 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.106 0.723 -1.997 1.00 0.00 H new ATOM 0 HG21 ILE A 16 7.503 3.622 -4.369 1.00 0.00 H new ATOM 0 HG22 ILE A 16 7.916 4.786 -3.088 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.041 3.467 -3.487 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.608 0.104 -4.349 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.491 1.372 -3.789 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.855 1.794 -4.852 1.00 0.00 H new ATOM 277 N HIS A 17 6.992 5.084 -0.219 1.00 0.00 N ATOM 278 CA HIS A 17 6.971 6.496 0.139 1.00 0.00 C ATOM 279 C HIS A 17 7.997 6.786 1.234 1.00 0.00 C ATOM 280 O HIS A 17 8.616 7.849 1.255 1.00 0.00 O ATOM 281 CB HIS A 17 5.576 6.897 0.626 1.00 0.00 C ATOM 282 CG HIS A 17 5.530 8.384 0.837 1.00 0.00 C ATOM 283 ND1 HIS A 17 5.941 8.978 2.021 1.00 0.00 N ATOM 284 CD2 HIS A 17 5.123 9.413 0.024 1.00 0.00 C ATOM 285 CE1 HIS A 17 5.773 10.305 1.888 1.00 0.00 C ATOM 286 NE2 HIS A 17 5.278 10.625 0.691 1.00 0.00 N ATOM 0 H HIS A 17 6.099 4.604 -0.104 1.00 0.00 H new ATOM 0 HA HIS A 17 7.224 7.078 -0.747 1.00 0.00 H new ATOM 0 HB2 HIS A 17 4.824 6.599 -0.104 1.00 0.00 H new ATOM 0 HB3 HIS A 17 5.340 6.379 1.556 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.741 9.299 -0.980 1.00 0.00 H new ATOM 0 HE1 HIS A 17 6.010 11.025 2.657 1.00 0.00 H new ATOM 0 HE2 HIS A 17 5.060 11.558 0.340 1.00 0.00 H new ATOM 294 N ARG A 18 8.162 5.833 2.142 1.00 0.00 N ATOM 295 CA ARG A 18 9.113 5.994 3.236 1.00 0.00 C ATOM 296 C ARG A 18 10.551 5.956 2.707 1.00 0.00 C ATOM 297 O ARG A 18 11.417 6.691 3.185 1.00 0.00 O ATOM 298 CB ARG A 18 8.911 4.891 4.288 1.00 0.00 C ATOM 299 CG ARG A 18 9.743 5.191 5.552 1.00 0.00 C ATOM 300 CD ARG A 18 8.959 6.115 6.493 1.00 0.00 C ATOM 301 NE ARG A 18 9.735 6.398 7.694 1.00 0.00 N ATOM 302 CZ ARG A 18 9.412 7.410 8.493 1.00 0.00 C ATOM 303 NH1 ARG A 18 8.390 8.169 8.204 1.00 0.00 N ATOM 304 NH2 ARG A 18 10.115 7.645 9.566 1.00 0.00 N1+ ATOM 0 H ARG A 18 7.655 4.948 2.144 1.00 0.00 H new ATOM 0 HA ARG A 18 8.937 6.963 3.703 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.855 4.818 4.549 1.00 0.00 H new ATOM 0 HB3 ARG A 18 9.204 3.927 3.873 1.00 0.00 H new ATOM 0 HG2 ARG A 18 9.988 4.261 6.064 1.00 0.00 H new ATOM 0 HG3 ARG A 18 10.687 5.660 5.273 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.718 7.046 5.980 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.013 5.648 6.766 1.00 0.00 H new ATOM 0 HE ARG A 18 10.537 5.811 7.924 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.839 7.985 7.365 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.142 8.946 8.817 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.913 7.052 9.793 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.866 8.422 10.179 1.00 0.00 H new ATOM 318 N LEU A 19 10.812 5.076 1.741 1.00 0.00 N ATOM 319 CA LEU A 19 12.160 4.942 1.182 1.00 0.00 C ATOM 320 C LEU A 19 12.630 6.243 0.524 1.00 0.00 C ATOM 321 O LEU A 19 13.751 6.692 0.763 1.00 0.00 O ATOM 322 CB LEU A 19 12.178 3.807 0.142 1.00 0.00 C ATOM 323 CG LEU A 19 13.576 3.672 -0.487 1.00 0.00 C ATOM 324 CD1 LEU A 19 14.626 3.397 0.602 1.00 0.00 C ATOM 325 CD2 LEU A 19 13.566 2.519 -1.499 1.00 0.00 C ATOM 0 H LEU A 19 10.118 4.451 1.332 1.00 0.00 H new ATOM 0 HA LEU A 19 12.841 4.712 2.001 1.00 0.00 H new ATOM 0 HB2 LEU A 19 11.894 2.867 0.616 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.441 4.007 -0.636 1.00 0.00 H new ATOM 0 HG LEU A 19 13.832 4.603 -0.992 1.00 0.00 H new ATOM 0 HD11 LEU A 19 15.610 3.304 0.143 1.00 0.00 H new ATOM 0 HD12 LEU A 19 14.635 4.221 1.315 1.00 0.00 H new ATOM 0 HD13 LEU A 19 14.378 2.471 1.121 1.00 0.00 H new ATOM 0 HD21 LEU A 19 14.555 2.420 -1.947 1.00 0.00 H new ATOM 0 HD22 LEU A 19 13.303 1.591 -0.991 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.833 2.726 -2.279 1.00 0.00 H new ATOM 337 N VAL A 20 11.778 6.832 -0.307 1.00 0.00 N ATOM 338 CA VAL A 20 12.130 8.071 -1.000 1.00 0.00 C ATOM 339 C VAL A 20 12.357 9.210 -0.005 1.00 0.00 C ATOM 340 O VAL A 20 13.257 10.029 -0.188 1.00 0.00 O ATOM 341 CB VAL A 20 11.026 8.455 -1.990 1.00 0.00 C ATOM 342 CG1 VAL A 20 10.990 7.447 -3.139 1.00 0.00 C ATOM 343 CG2 VAL A 20 9.680 8.441 -1.274 1.00 0.00 C ATOM 0 H VAL A 20 10.845 6.477 -0.518 1.00 0.00 H new ATOM 0 HA VAL A 20 13.058 7.902 -1.546 1.00 0.00 H new ATOM 0 HB VAL A 20 11.227 9.451 -2.385 1.00 0.00 H new ATOM 0 HG11 VAL A 20 10.203 7.724 -3.841 1.00 0.00 H new ATOM 0 HG12 VAL A 20 11.951 7.446 -3.653 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.790 6.451 -2.743 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.892 8.714 -1.976 1.00 0.00 H new ATOM 0 HG22 VAL A 20 9.487 7.443 -0.882 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.698 9.157 -0.452 1.00 0.00 H new ATOM 353 N THR A 21 11.537 9.257 1.039 1.00 0.00 N ATOM 354 CA THR A 21 11.660 10.303 2.049 1.00 0.00 C ATOM 355 C THR A 21 12.910 10.082 2.899 1.00 0.00 C ATOM 356 O THR A 21 13.095 10.731 3.928 1.00 0.00 O ATOM 357 CB THR A 21 10.416 10.318 2.947 1.00 0.00 C ATOM 358 OG1 THR A 21 10.062 8.983 3.269 1.00 0.00 O ATOM 359 CG2 THR A 21 9.248 10.994 2.219 1.00 0.00 C ATOM 0 H THR A 21 10.785 8.589 1.208 1.00 0.00 H new ATOM 0 HA THR A 21 11.747 11.264 1.542 1.00 0.00 H new ATOM 0 HB THR A 21 10.635 10.876 3.857 1.00 0.00 H new ATOM 0 HG1 THR A 21 10.860 8.415 3.233 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.370 10.999 2.865 1.00 0.00 H new ATOM 0 HG22 THR A 21 9.520 12.019 1.968 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.022 10.445 1.305 1.00 0.00 H new