USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 185 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 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 11 HIS :FLIP no HD1:sc= -0.0928 F(o=-0.73,f=-0.093) USER MOD Single : A 14 LYS NZ :NH3+ 148:sc= -0.0441 (180deg=-1.15) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc=-0.00859 X(o=-0.0086,f=-0.16) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -1.674 15.885 -0.643 1.00 0.00 N ATOM 2 CA PHE A 1 -2.373 14.786 -1.287 1.00 0.00 C ATOM 3 C PHE A 1 -2.939 13.814 -0.250 1.00 0.00 C ATOM 4 O PHE A 1 -4.151 13.612 -0.180 1.00 0.00 O ATOM 5 CB PHE A 1 -1.348 14.051 -2.153 1.00 0.00 C ATOM 6 CG PHE A 1 -1.962 13.280 -3.324 1.00 0.00 C ATOM 7 CD1 PHE A 1 -2.954 12.377 -3.098 1.00 0.00 C ATOM 8 CD2 PHE A 1 -1.516 13.497 -4.590 1.00 0.00 C ATOM 9 CE1 PHE A 1 -3.523 11.662 -4.184 1.00 0.00 C ATOM 10 CE2 PHE A 1 -2.085 12.781 -5.676 1.00 0.00 C ATOM 11 CZ PHE A 1 -3.077 11.879 -5.451 1.00 0.00 C ATOM 0 H1 PHE A 1 -1.299 16.530 -1.368 1.00 0.00 H new ATOM 0 H2 PHE A 1 -2.333 16.402 -0.026 1.00 0.00 H new ATOM 0 H3 PHE A 1 -0.888 15.511 -0.073 1.00 0.00 H new ATOM 0 HA PHE A 1 -3.205 15.169 -1.878 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -0.632 14.774 -2.543 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -0.790 13.356 -1.526 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -3.308 12.204 -2.093 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -0.729 14.214 -4.770 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -4.311 10.945 -4.005 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -1.730 12.953 -6.681 1.00 0.00 H new ATOM 0 HZ PHE A 1 -3.511 11.335 -6.277 1.00 0.00 H new ATOM 21 N PHE A 2 -2.036 13.236 0.528 1.00 0.00 N ATOM 22 CA PHE A 2 -2.430 12.289 1.557 1.00 0.00 C ATOM 23 C PHE A 2 -1.749 12.610 2.888 1.00 0.00 C ATOM 24 O PHE A 2 -0.561 12.343 3.061 1.00 0.00 O ATOM 25 CB PHE A 2 -1.980 10.905 1.088 1.00 0.00 C ATOM 26 CG PHE A 2 -0.591 10.887 0.445 1.00 0.00 C ATOM 27 CD1 PHE A 2 -0.457 11.104 -0.891 1.00 0.00 C ATOM 28 CD2 PHE A 2 0.509 10.654 1.210 1.00 0.00 C ATOM 29 CE1 PHE A 2 0.832 11.088 -1.487 1.00 0.00 C ATOM 30 CE2 PHE A 2 1.797 10.637 0.613 1.00 0.00 C ATOM 31 CZ PHE A 2 1.932 10.855 -0.722 1.00 0.00 C ATOM 0 H PHE A 2 -1.032 13.405 0.466 1.00 0.00 H new ATOM 0 HA PHE A 2 -3.508 12.335 1.711 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -1.984 10.225 1.940 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -2.706 10.522 0.371 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -1.331 11.288 -1.499 1.00 0.00 H new ATOM 0 HD2 PHE A 2 0.403 10.482 2.271 1.00 0.00 H new ATOM 0 HE1 PHE A 2 0.939 11.261 -2.548 1.00 0.00 H new ATOM 0 HE2 PHE A 2 2.671 10.451 1.220 1.00 0.00 H new ATOM 0 HZ PHE A 2 2.912 10.843 -1.175 1.00 0.00 H new ATOM 41 N HIS A 3 -2.530 13.180 3.795 1.00 0.00 N ATOM 42 CA HIS A 3 -2.016 13.540 5.104 1.00 0.00 C ATOM 43 C HIS A 3 -2.083 12.327 6.034 1.00 0.00 C ATOM 44 O HIS A 3 -1.068 11.908 6.589 1.00 0.00 O ATOM 45 CB HIS A 3 -2.758 14.757 5.664 1.00 0.00 C ATOM 46 CG HIS A 3 -2.246 16.079 5.146 1.00 0.00 C ATOM 47 ND1 HIS A 3 -1.208 16.769 5.747 1.00 0.00 N ATOM 48 CD2 HIS A 3 -2.638 16.830 4.077 1.00 0.00 C ATOM 49 CE1 HIS A 3 -0.994 17.884 5.064 1.00 0.00 C ATOM 50 NE2 HIS A 3 -1.882 17.921 4.029 1.00 0.00 N ATOM 0 H HIS A 3 -3.515 13.401 3.648 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.969 13.832 5.019 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -3.817 14.668 5.420 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -2.679 14.749 6.751 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -3.430 16.580 3.386 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -0.248 18.632 5.287 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -1.954 18.664 3.333 1.00 0.00 H new ATOM 58 N HIS A 4 -3.289 11.796 6.176 1.00 0.00 N ATOM 59 CA HIS A 4 -3.502 10.638 7.028 1.00 0.00 C ATOM 60 C HIS A 4 -4.199 9.535 6.231 1.00 0.00 C ATOM 61 O HIS A 4 -4.674 8.555 6.804 1.00 0.00 O ATOM 62 CB HIS A 4 -4.268 11.030 8.293 1.00 0.00 C ATOM 63 CG HIS A 4 -5.556 11.771 8.027 1.00 0.00 C ATOM 64 ND1 HIS A 4 -5.600 13.129 7.765 1.00 0.00 N ATOM 65 CD2 HIS A 4 -6.846 11.329 7.984 1.00 0.00 C ATOM 66 CE1 HIS A 4 -6.863 13.479 7.575 1.00 0.00 C ATOM 67 NE2 HIS A 4 -7.634 12.362 7.711 1.00 0.00 N ATOM 0 H HIS A 4 -4.129 12.147 5.715 1.00 0.00 H new ATOM 0 HA HIS A 4 -2.541 10.245 7.361 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -4.491 10.129 8.864 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.625 11.652 8.916 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -7.171 10.312 8.145 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.220 14.474 7.352 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.649 12.326 7.618 1.00 0.00 H new ATOM 75 N ILE A 5 -4.237 9.729 4.920 1.00 0.00 N ATOM 76 CA ILE A 5 -4.868 8.763 4.038 1.00 0.00 C ATOM 77 C ILE A 5 -3.846 7.693 3.647 1.00 0.00 C ATOM 78 O ILE A 5 -4.213 6.628 3.155 1.00 0.00 O ATOM 79 CB ILE A 5 -5.509 9.468 2.842 1.00 0.00 C ATOM 80 CG1 ILE A 5 -6.374 10.644 3.298 1.00 0.00 C ATOM 81 CG2 ILE A 5 -6.295 8.478 1.979 1.00 0.00 C ATOM 82 CD1 ILE A 5 -6.014 11.919 2.533 1.00 0.00 C ATOM 0 H ILE A 5 -3.841 10.542 4.448 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.683 8.253 4.552 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.713 9.877 2.219 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.427 10.407 3.143 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.238 10.807 4.367 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.741 9.005 1.135 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.623 7.704 1.609 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -7.082 8.019 2.577 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -6.644 12.740 2.877 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.967 12.166 2.710 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.174 11.761 1.466 1.00 0.00 H new ATOM 94 N PHE A 6 -2.581 8.015 3.880 1.00 0.00 N ATOM 95 CA PHE A 6 -1.504 7.095 3.558 1.00 0.00 C ATOM 96 C PHE A 6 -1.220 6.151 4.729 1.00 0.00 C ATOM 97 O PHE A 6 -0.603 5.102 4.549 1.00 0.00 O ATOM 98 CB PHE A 6 -0.259 7.942 3.289 1.00 0.00 C ATOM 99 CG PHE A 6 1.060 7.186 3.468 1.00 0.00 C ATOM 100 CD1 PHE A 6 1.307 6.067 2.735 1.00 0.00 C ATOM 101 CD2 PHE A 6 1.984 7.633 4.360 1.00 0.00 C ATOM 102 CE1 PHE A 6 2.530 5.365 2.902 1.00 0.00 C ATOM 103 CE2 PHE A 6 3.207 6.932 4.526 1.00 0.00 C ATOM 104 CZ PHE A 6 3.455 5.812 3.793 1.00 0.00 C ATOM 0 H PHE A 6 -2.279 8.900 4.288 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.779 6.488 2.695 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.309 8.329 2.271 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.266 8.802 3.958 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.573 5.713 2.026 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.787 8.521 4.942 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.726 4.476 2.321 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.941 7.287 5.234 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.386 5.279 3.919 1.00 0.00 H new ATOM 114 N ARG A 7 -1.684 6.558 5.901 1.00 0.00 N ATOM 115 CA ARG A 7 -1.488 5.762 7.101 1.00 0.00 C ATOM 116 C ARG A 7 -2.332 4.488 7.036 1.00 0.00 C ATOM 117 O ARG A 7 -2.072 3.529 7.760 1.00 0.00 O ATOM 118 CB ARG A 7 -1.865 6.553 8.355 1.00 0.00 C ATOM 119 CG ARG A 7 -1.499 5.779 9.622 1.00 0.00 C ATOM 120 CD ARG A 7 -2.745 5.471 10.457 1.00 0.00 C ATOM 121 NE ARG A 7 -3.302 6.723 11.014 1.00 0.00 N ATOM 122 CZ ARG A 7 -2.703 7.453 11.980 1.00 0.00 C ATOM 123 NH1 ARG A 7 -1.522 7.060 12.503 1.00 0.00 N ATOM 124 NH2 ARG A 7 -3.291 8.555 12.405 1.00 0.00 N ATOM 0 H ARG A 7 -2.195 7.429 6.046 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.432 5.499 7.156 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.351 7.514 8.351 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.935 6.763 8.349 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.999 4.849 9.352 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.793 6.360 10.216 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.493 4.973 9.840 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.491 4.785 11.265 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.193 7.056 10.646 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.075 6.206 12.169 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.076 7.617 13.232 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.184 8.844 12.005 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.853 9.118 13.134 1.00 0.00 H new ATOM 137 N GLY A 8 -3.327 4.519 6.161 1.00 0.00 N ATOM 138 CA GLY A 8 -4.211 3.379 5.993 1.00 0.00 C ATOM 139 C GLY A 8 -3.627 2.375 4.997 1.00 0.00 C ATOM 140 O GLY A 8 -3.985 1.198 5.014 1.00 0.00 O ATOM 0 H GLY A 8 -3.540 5.316 5.561 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.369 2.892 6.955 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.186 3.719 5.643 1.00 0.00 H new ATOM 144 N ILE A 9 -2.739 2.876 4.152 1.00 0.00 N ATOM 145 CA ILE A 9 -2.101 2.037 3.151 1.00 0.00 C ATOM 146 C ILE A 9 -1.155 1.054 3.843 1.00 0.00 C ATOM 147 O ILE A 9 -0.613 0.153 3.203 1.00 0.00 O ATOM 148 CB ILE A 9 -1.422 2.899 2.084 1.00 0.00 C ATOM 149 CG1 ILE A 9 -1.758 2.396 0.679 1.00 0.00 C ATOM 150 CG2 ILE A 9 0.088 2.974 2.320 1.00 0.00 C ATOM 151 CD1 ILE A 9 -0.764 1.324 0.227 1.00 0.00 C ATOM 0 H ILE A 9 -2.446 3.853 4.139 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.845 1.443 2.621 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.811 3.914 2.165 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.769 1.988 0.667 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.743 3.230 -0.023 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.547 3.592 1.548 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.282 3.412 3.299 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.513 1.971 2.281 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.026 0.984 -0.775 1.00 0.00 H new ATOM 0 HD12 ILE A 9 0.242 1.742 0.216 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -0.799 0.481 0.917 1.00 0.00 H new ATOM 163 N VAL A 10 -0.983 1.261 5.140 1.00 0.00 N ATOM 164 CA VAL A 10 -0.111 0.405 5.925 1.00 0.00 C ATOM 165 C VAL A 10 -0.840 -0.901 6.247 1.00 0.00 C ATOM 166 O VAL A 10 -0.277 -1.984 6.095 1.00 0.00 O ATOM 167 CB VAL A 10 0.364 1.148 7.176 1.00 0.00 C ATOM 168 CG1 VAL A 10 0.842 0.166 8.247 1.00 0.00 C ATOM 169 CG2 VAL A 10 1.459 2.159 6.830 1.00 0.00 C ATOM 0 H VAL A 10 -1.433 2.009 5.667 1.00 0.00 H new ATOM 0 HA VAL A 10 0.783 0.147 5.357 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.484 1.699 7.582 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.174 0.719 9.126 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.023 -0.497 8.524 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.670 -0.425 7.855 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.779 2.673 7.736 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.309 1.638 6.389 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.070 2.887 6.118 1.00 0.00 H new ATOM 179 N HIS A 11 -2.082 -0.755 6.686 1.00 0.00 N ATOM 180 CA HIS A 11 -2.895 -1.910 7.030 1.00 0.00 C ATOM 181 C HIS A 11 -3.233 -2.696 5.762 1.00 0.00 C ATOM 182 O HIS A 11 -3.358 -3.918 5.799 1.00 0.00 O ATOM 183 CB HIS A 11 -4.137 -1.486 7.815 1.00 0.00 C ATOM 184 CG HIS A 11 -3.865 -0.456 8.884 1.00 0.00 C ATOM 185 ND1 HIS A 11 -2.715 -0.140 9.547 1.00 0.00 N flip ATOM 186 CD2 HIS A 11 -4.846 0.383 9.384 1.00 0.00 C flip ATOM 187 CE1 HIS A 11 -2.979 0.840 10.401 1.00 0.00 C flip ATOM 188 NE2 HIS A 11 -4.300 1.166 10.303 1.00 0.00 N flip ATOM 0 H HIS A 11 -2.545 0.145 6.811 1.00 0.00 H new ATOM 0 HA HIS A 11 -2.332 -2.573 7.686 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -4.875 -1.087 7.119 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.580 -2.368 8.278 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -5.881 0.397 9.077 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.265 1.304 11.065 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.782 1.885 10.842 1.00 0.00 H new ATOM 196 N VAL A 12 -3.373 -1.960 4.668 1.00 0.00 N ATOM 197 CA VAL A 12 -3.696 -2.572 3.391 1.00 0.00 C ATOM 198 C VAL A 12 -2.493 -3.380 2.899 1.00 0.00 C ATOM 199 O VAL A 12 -2.562 -4.604 2.798 1.00 0.00 O ATOM 200 CB VAL A 12 -4.143 -1.501 2.395 1.00 0.00 C ATOM 201 CG1 VAL A 12 -4.831 -2.132 1.182 1.00 0.00 C ATOM 202 CG2 VAL A 12 -5.053 -0.472 3.069 1.00 0.00 C ATOM 0 H VAL A 12 -3.268 -0.946 4.641 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.531 -3.264 3.500 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.253 -0.980 2.041 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.139 -1.348 0.490 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.137 -2.807 0.681 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.707 -2.691 1.511 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.357 0.278 2.339 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -5.937 -0.972 3.465 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.514 0.012 3.884 1.00 0.00 H new ATOM 212 N GLY A 13 -1.417 -2.662 2.607 1.00 0.00 N ATOM 213 CA GLY A 13 -0.201 -3.297 2.129 1.00 0.00 C ATOM 214 C GLY A 13 0.152 -4.518 2.981 1.00 0.00 C ATOM 215 O GLY A 13 0.579 -5.544 2.454 1.00 0.00 O ATOM 0 H GLY A 13 -1.363 -1.647 2.693 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.329 -3.599 1.090 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.621 -2.582 2.154 1.00 0.00 H new ATOM 219 N LYS A 14 -0.040 -4.367 4.283 1.00 0.00 N ATOM 220 CA LYS A 14 0.252 -5.445 5.213 1.00 0.00 C ATOM 221 C LYS A 14 -0.734 -6.592 4.983 1.00 0.00 C ATOM 222 O LYS A 14 -0.368 -7.762 5.096 1.00 0.00 O ATOM 223 CB LYS A 14 0.264 -4.924 6.650 1.00 0.00 C ATOM 224 CG LYS A 14 1.628 -4.324 7.005 1.00 0.00 C ATOM 225 CD LYS A 14 1.510 -3.349 8.177 1.00 0.00 C ATOM 226 CE LYS A 14 2.886 -2.837 8.605 1.00 0.00 C ATOM 227 NZ LYS A 14 3.591 -2.224 7.458 1.00 0.00 N ATOM 0 H LYS A 14 -0.394 -3.514 4.716 1.00 0.00 H new ATOM 0 HA LYS A 14 1.251 -5.842 5.034 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.513 -4.169 6.773 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.030 -5.737 7.337 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.325 -5.122 7.260 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.039 -3.807 6.138 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.877 -2.508 7.893 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.024 -3.843 9.018 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.775 -2.105 9.405 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.478 -3.660 9.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.199 -1.451 7.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.176 -2.943 6.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.895 -1.847 6.784 1.00 0.00 H new ATOM 240 N THR A 15 -1.965 -6.218 4.665 1.00 0.00 N ATOM 241 CA THR A 15 -3.006 -7.201 4.420 1.00 0.00 C ATOM 242 C THR A 15 -2.598 -8.135 3.279 1.00 0.00 C ATOM 243 O THR A 15 -2.505 -9.348 3.468 1.00 0.00 O ATOM 244 CB THR A 15 -4.312 -6.450 4.151 1.00 0.00 C ATOM 245 OG1 THR A 15 -5.291 -7.184 4.880 1.00 0.00 O ATOM 246 CG2 THR A 15 -4.766 -6.566 2.696 1.00 0.00 C ATOM 0 H THR A 15 -2.264 -5.247 4.571 1.00 0.00 H new ATOM 0 HA THR A 15 -3.156 -7.843 5.288 1.00 0.00 H new ATOM 0 HB THR A 15 -4.185 -5.398 4.408 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.169 -6.765 4.763 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.697 -6.015 2.560 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.000 -6.150 2.042 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.926 -7.615 2.447 1.00 0.00 H new ATOM 254 N ILE A 16 -2.365 -7.536 2.120 1.00 0.00 N ATOM 255 CA ILE A 16 -1.970 -8.300 0.949 1.00 0.00 C ATOM 256 C ILE A 16 -0.803 -9.219 1.315 1.00 0.00 C ATOM 257 O ILE A 16 -0.887 -10.434 1.145 1.00 0.00 O ATOM 258 CB ILE A 16 -1.671 -7.365 -0.224 1.00 0.00 C ATOM 259 CG1 ILE A 16 -2.752 -6.291 -0.360 1.00 0.00 C ATOM 260 CG2 ILE A 16 -1.483 -8.156 -1.522 1.00 0.00 C ATOM 261 CD1 ILE A 16 -2.283 -4.963 0.239 1.00 0.00 C ATOM 0 H ILE A 16 -2.442 -6.530 1.967 1.00 0.00 H new ATOM 0 HA ILE A 16 -2.788 -8.939 0.617 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.731 -6.852 -0.020 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.001 -6.152 -1.412 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.662 -6.620 0.142 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.272 -7.468 -2.340 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.651 -8.850 -1.408 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -2.393 -8.714 -1.743 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -3.070 -4.216 0.129 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.058 -5.100 1.297 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.387 -4.625 -0.282 1.00 0.00 H new ATOM 273 N HIS A 17 0.261 -8.603 1.813 1.00 0.00 N ATOM 274 CA HIS A 17 1.444 -9.352 2.204 1.00 0.00 C ATOM 275 C HIS A 17 1.060 -10.417 3.233 1.00 0.00 C ATOM 276 O HIS A 17 1.808 -11.367 3.456 1.00 0.00 O ATOM 277 CB HIS A 17 2.539 -8.409 2.707 1.00 0.00 C ATOM 278 CG HIS A 17 2.948 -7.354 1.707 1.00 0.00 C ATOM 279 ND1 HIS A 17 3.479 -6.131 2.083 1.00 0.00 N ATOM 280 CD2 HIS A 17 2.899 -7.350 0.345 1.00 0.00 C ATOM 281 CE1 HIS A 17 3.733 -5.432 0.988 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.373 -6.188 -0.089 1.00 0.00 N ATOM 0 H HIS A 17 0.328 -7.595 1.954 1.00 0.00 H new ATOM 0 HA HIS A 17 1.857 -9.867 1.337 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.192 -7.918 3.616 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.415 -8.998 2.977 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.536 -8.156 -0.276 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.152 -4.437 0.953 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.454 -5.907 -1.066 1.00 0.00 H new ATOM 290 N ARG A 18 -0.107 -10.224 3.831 1.00 0.00 N ATOM 291 CA ARG A 18 -0.599 -11.156 4.830 1.00 0.00 C ATOM 292 C ARG A 18 -1.281 -12.347 4.154 1.00 0.00 C ATOM 293 O ARG A 18 -1.348 -13.435 4.725 1.00 0.00 O ATOM 294 CB ARG A 18 -1.593 -10.477 5.775 1.00 0.00 C ATOM 295 CG ARG A 18 -1.127 -10.580 7.228 1.00 0.00 C ATOM 296 CD ARG A 18 -0.369 -9.320 7.651 1.00 0.00 C ATOM 297 NE ARG A 18 -0.067 -9.372 9.099 1.00 0.00 N ATOM 298 CZ ARG A 18 0.828 -8.572 9.715 1.00 0.00 C ATOM 299 NH1 ARG A 18 1.521 -7.651 9.013 1.00 0.00 N ATOM 300 NH2 ARG A 18 1.018 -8.705 11.015 1.00 0.00 N ATOM 0 H ARG A 18 -0.726 -9.435 3.642 1.00 0.00 H new ATOM 0 HA ARG A 18 0.256 -11.503 5.409 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.705 -9.429 5.499 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.574 -10.940 5.670 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.988 -10.727 7.880 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.484 -11.452 7.347 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.556 -9.234 7.081 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.965 -8.435 7.427 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.567 -10.056 9.667 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.370 -7.556 8.009 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.196 -7.050 9.487 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.492 -9.405 11.538 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.691 -8.108 11.496 1.00 0.00 H new ATOM 313 N LEU A 19 -1.769 -12.103 2.947 1.00 0.00 N ATOM 314 CA LEU A 19 -2.442 -13.142 2.188 1.00 0.00 C ATOM 315 C LEU A 19 -1.634 -13.449 0.925 1.00 0.00 C ATOM 316 O LEU A 19 -2.071 -14.229 0.079 1.00 0.00 O ATOM 317 CB LEU A 19 -3.894 -12.746 1.908 1.00 0.00 C ATOM 318 CG LEU A 19 -4.965 -13.606 2.581 1.00 0.00 C ATOM 319 CD1 LEU A 19 -4.995 -13.363 4.091 1.00 0.00 C ATOM 320 CD2 LEU A 19 -6.334 -13.380 1.936 1.00 0.00 C ATOM 0 H LEU A 19 -1.712 -11.200 2.476 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.493 -14.064 2.767 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.035 -11.712 2.223 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.057 -12.776 0.831 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.707 -14.654 2.430 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.765 -13.987 4.545 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.025 -13.615 4.519 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.216 -12.314 4.286 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.078 -14.003 2.433 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.614 -12.331 2.035 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.287 -13.644 0.880 1.00 0.00 H new ATOM 332 N VAL A 20 -0.472 -12.820 0.837 1.00 0.00 N ATOM 333 CA VAL A 20 0.400 -13.016 -0.309 1.00 0.00 C ATOM 334 C VAL A 20 0.611 -14.514 -0.533 1.00 0.00 C ATOM 335 O VAL A 20 0.344 -15.027 -1.619 1.00 0.00 O ATOM 336 CB VAL A 20 1.710 -12.252 -0.107 1.00 0.00 C ATOM 337 CG1 VAL A 20 2.366 -12.632 1.223 1.00 0.00 C ATOM 338 CG2 VAL A 20 2.667 -12.484 -1.277 1.00 0.00 C ATOM 0 H VAL A 20 -0.114 -12.174 1.540 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.060 -12.613 -1.212 1.00 0.00 H new ATOM 0 HB VAL A 20 1.476 -11.188 -0.073 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.295 -12.075 1.342 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.691 -12.391 2.044 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.580 -13.701 1.231 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.590 -11.929 -1.108 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.892 -13.547 -1.357 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.202 -12.141 -2.201 1.00 0.00 H new ATOM 348 N THR A 21 1.087 -15.176 0.512 1.00 0.00 N ATOM 349 CA THR A 21 1.336 -16.605 0.442 1.00 0.00 C ATOM 350 C THR A 21 0.016 -17.374 0.363 1.00 0.00 C ATOM 351 O THR A 21 0.008 -18.604 0.376 1.00 0.00 O ATOM 352 CB THR A 21 2.195 -16.994 1.649 1.00 0.00 C ATOM 353 OG1 THR A 21 3.468 -17.296 1.085 1.00 0.00 O ATOM 354 CG2 THR A 21 1.747 -18.312 2.286 1.00 0.00 C ATOM 0 H THR A 21 1.307 -14.748 1.412 1.00 0.00 H new ATOM 0 HA THR A 21 1.883 -16.867 -0.464 1.00 0.00 H new ATOM 0 HB THR A 21 2.156 -16.199 2.394 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.088 -17.556 1.798 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.389 -18.542 3.137 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.715 -18.220 2.624 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.818 -19.114 1.551 1.00 0.00 H new ATOM 362 N GLY A 22 -1.068 -16.617 0.283 1.00 0.00 N ATOM 363 CA GLY A 22 -2.391 -17.212 0.201 1.00 0.00 C ATOM 364 C GLY A 22 -2.771 -17.508 -1.251 1.00 0.00 C ATOM 365 O GLY A 22 -1.986 -18.096 -1.993 1.00 0.00 O ATOM 0 H GLY A 22 -1.057 -15.597 0.273 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.415 -18.134 0.782 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.125 -16.538 0.642 1.00 0.00 H new TER 369 GLY A 22