USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 363 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+ -164:sc= -0.054 (180deg=-0.468) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -93:sc= 0.968 USER MOD Single : A 21 CYS SG : rot 180:sc= -0.0555 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HE2:sc= -1.33 K(o=-1.3,f=-3.3) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 42 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0497) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -0.0877 X(o=-0.088,f=-0.56) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 35.214 19.320 7.702 1.00 0.00 N ATOM 2 CA ARG A 1 33.789 19.741 7.602 1.00 0.00 C ATOM 3 C ARG A 1 33.452 20.663 8.769 1.00 0.00 C ATOM 4 O ARG A 1 33.521 20.260 9.930 1.00 0.00 O ATOM 5 CB ARG A 1 32.891 18.503 7.638 1.00 0.00 C ATOM 6 CG ARG A 1 33.198 17.613 6.432 1.00 0.00 C ATOM 7 CD ARG A 1 32.232 16.427 6.413 1.00 0.00 C ATOM 8 NE ARG A 1 32.640 15.458 5.392 1.00 0.00 N ATOM 9 CZ ARG A 1 32.327 14.154 5.443 1.00 0.00 C ATOM 10 NH1 ARG A 1 31.621 13.641 6.422 1.00 0.00 N ATOM 11 NH2 ARG A 1 32.740 13.369 4.485 1.00 0.00 N ATOM 0 H1 ARG A 1 35.524 18.926 6.791 1.00 0.00 H new ATOM 0 H2 ARG A 1 35.803 20.143 7.942 1.00 0.00 H new ATOM 0 H3 ARG A 1 35.311 18.597 8.443 1.00 0.00 H new ATOM 0 HA ARG A 1 33.626 20.274 6.665 1.00 0.00 H new ATOM 0 HB2 ARG A 1 33.054 17.949 8.563 1.00 0.00 H new ATOM 0 HB3 ARG A 1 31.843 18.801 7.626 1.00 0.00 H new ATOM 0 HG2 ARG A 1 33.104 18.187 5.510 1.00 0.00 H new ATOM 0 HG3 ARG A 1 34.227 17.257 6.482 1.00 0.00 H new ATOM 0 HD2 ARG A 1 32.213 15.948 7.392 1.00 0.00 H new ATOM 0 HD3 ARG A 1 31.220 16.776 6.209 1.00 0.00 H new ATOM 0 HE ARG A 1 33.191 15.792 4.601 1.00 0.00 H new ATOM 0 HH11 ARG A 1 31.290 14.238 7.179 1.00 0.00 H new ATOM 0 HH12 ARG A 1 31.403 12.645 6.426 1.00 0.00 H new ATOM 0 HH21 ARG A 1 33.291 13.750 3.715 1.00 0.00 H new ATOM 0 HH22 ARG A 1 32.512 12.375 4.506 1.00 0.00 H new ATOM 25 N SER A 2 33.088 21.900 8.453 1.00 0.00 N ATOM 26 CA SER A 2 32.752 22.875 9.483 1.00 0.00 C ATOM 27 C SER A 2 31.624 22.357 10.370 1.00 0.00 C ATOM 28 O SER A 2 30.739 21.636 9.911 1.00 0.00 O ATOM 29 CB SER A 2 32.330 24.194 8.835 1.00 0.00 C ATOM 30 OG SER A 2 31.017 24.057 8.307 1.00 0.00 O ATOM 0 H SER A 2 33.018 22.250 7.498 1.00 0.00 H new ATOM 0 HA SER A 2 33.635 23.039 10.101 1.00 0.00 H new ATOM 0 HB2 SER A 2 32.357 24.999 9.570 1.00 0.00 H new ATOM 0 HB3 SER A 2 33.028 24.463 8.042 1.00 0.00 H new ATOM 0 HG SER A 2 30.742 24.901 7.892 1.00 0.00 H new ATOM 36 N LEU A 3 31.665 22.734 11.645 1.00 0.00 N ATOM 37 CA LEU A 3 30.632 22.323 12.595 1.00 0.00 C ATOM 38 C LEU A 3 29.228 22.746 12.145 1.00 0.00 C ATOM 39 O LEU A 3 28.238 22.143 12.558 1.00 0.00 O ATOM 40 CB LEU A 3 30.922 22.920 13.975 1.00 0.00 C ATOM 41 CG LEU A 3 32.104 22.188 14.616 1.00 0.00 C ATOM 42 CD1 LEU A 3 33.418 22.811 14.138 1.00 0.00 C ATOM 43 CD2 LEU A 3 32.016 22.307 16.140 1.00 0.00 C ATOM 0 H LEU A 3 32.398 23.320 12.044 1.00 0.00 H new ATOM 0 HA LEU A 3 30.655 21.234 12.643 1.00 0.00 H new ATOM 0 HB2 LEU A 3 31.147 23.983 13.882 1.00 0.00 H new ATOM 0 HB3 LEU A 3 30.041 22.835 14.611 1.00 0.00 H new ATOM 0 HG LEU A 3 32.073 21.137 14.328 1.00 0.00 H new ATOM 0 HD11 LEU A 3 34.257 22.287 14.596 1.00 0.00 H new ATOM 0 HD12 LEU A 3 33.487 22.727 13.053 1.00 0.00 H new ATOM 0 HD13 LEU A 3 33.447 23.863 14.423 1.00 0.00 H new ATOM 0 HD21 LEU A 3 32.858 21.785 16.595 1.00 0.00 H new ATOM 0 HD22 LEU A 3 32.044 23.359 16.425 1.00 0.00 H new ATOM 0 HD23 LEU A 3 31.083 21.862 16.486 1.00 0.00 H new ATOM 55 N LEU A 4 29.137 23.786 11.318 1.00 0.00 N ATOM 56 CA LEU A 4 27.844 24.290 10.860 1.00 0.00 C ATOM 57 C LEU A 4 27.019 23.206 10.159 1.00 0.00 C ATOM 58 O LEU A 4 25.791 23.287 10.127 1.00 0.00 O ATOM 59 CB LEU A 4 28.063 25.473 9.911 1.00 0.00 C ATOM 60 CG LEU A 4 26.736 26.220 9.658 1.00 0.00 C ATOM 61 CD1 LEU A 4 26.992 27.726 9.527 1.00 0.00 C ATOM 62 CD2 LEU A 4 26.078 25.721 8.363 1.00 0.00 C ATOM 0 H LEU A 4 29.942 24.295 10.952 1.00 0.00 H new ATOM 0 HA LEU A 4 27.282 24.612 11.737 1.00 0.00 H new ATOM 0 HB2 LEU A 4 28.796 26.157 10.338 1.00 0.00 H new ATOM 0 HB3 LEU A 4 28.472 25.117 8.966 1.00 0.00 H new ATOM 0 HG LEU A 4 26.075 26.028 10.503 1.00 0.00 H new ATOM 0 HD11 LEU A 4 26.048 28.241 9.349 1.00 0.00 H new ATOM 0 HD12 LEU A 4 27.442 28.100 10.447 1.00 0.00 H new ATOM 0 HD13 LEU A 4 27.668 27.909 8.692 1.00 0.00 H new ATOM 0 HD21 LEU A 4 25.144 26.258 8.199 1.00 0.00 H new ATOM 0 HD22 LEU A 4 26.749 25.897 7.523 1.00 0.00 H new ATOM 0 HD23 LEU A 4 25.873 24.654 8.447 1.00 0.00 H new ATOM 74 N GLU A 5 27.684 22.197 9.600 1.00 0.00 N ATOM 75 CA GLU A 5 26.982 21.149 8.858 1.00 0.00 C ATOM 76 C GLU A 5 26.147 20.246 9.777 1.00 0.00 C ATOM 77 O GLU A 5 25.187 19.622 9.326 1.00 0.00 O ATOM 78 CB GLU A 5 27.999 20.303 8.089 1.00 0.00 C ATOM 79 CG GLU A 5 27.265 19.351 7.135 1.00 0.00 C ATOM 80 CD GLU A 5 28.234 18.423 6.395 1.00 0.00 C ATOM 81 OE1 GLU A 5 29.432 18.491 6.633 1.00 0.00 O ATOM 82 OE2 GLU A 5 27.754 17.645 5.586 1.00 0.00 O ATOM 0 H GLU A 5 28.697 22.082 9.645 1.00 0.00 H new ATOM 0 HA GLU A 5 26.294 21.636 8.167 1.00 0.00 H new ATOM 0 HB2 GLU A 5 28.672 20.949 7.526 1.00 0.00 H new ATOM 0 HB3 GLU A 5 28.613 19.733 8.786 1.00 0.00 H new ATOM 0 HG2 GLU A 5 26.549 18.753 7.699 1.00 0.00 H new ATOM 0 HG3 GLU A 5 26.694 19.932 6.411 1.00 0.00 H new ATOM 89 N GLY A 6 26.498 20.183 11.061 1.00 0.00 N ATOM 90 CA GLY A 6 25.677 19.476 12.040 1.00 0.00 C ATOM 91 C GLY A 6 25.642 17.967 11.809 1.00 0.00 C ATOM 92 O GLY A 6 24.634 17.326 12.095 1.00 0.00 O ATOM 0 H GLY A 6 27.341 20.611 11.445 1.00 0.00 H new ATOM 0 HA2 GLY A 6 26.061 19.676 13.040 1.00 0.00 H new ATOM 0 HA3 GLY A 6 24.660 19.867 12.004 1.00 0.00 H new ATOM 96 N GLU A 7 26.688 17.415 11.202 1.00 0.00 N ATOM 97 CA GLU A 7 26.829 15.959 11.104 1.00 0.00 C ATOM 98 C GLU A 7 26.875 15.271 12.477 1.00 0.00 C ATOM 99 O GLU A 7 26.536 14.094 12.596 1.00 0.00 O ATOM 100 CB GLU A 7 28.104 15.612 10.332 1.00 0.00 C ATOM 101 CG GLU A 7 27.985 16.113 8.889 1.00 0.00 C ATOM 102 CD GLU A 7 29.202 15.715 8.048 1.00 0.00 C ATOM 103 OE1 GLU A 7 30.189 15.255 8.605 1.00 0.00 O ATOM 104 OE2 GLU A 7 29.126 15.874 6.841 1.00 0.00 O ATOM 0 H GLU A 7 27.446 17.945 10.773 1.00 0.00 H new ATOM 0 HA GLU A 7 25.947 15.592 10.579 1.00 0.00 H new ATOM 0 HB2 GLU A 7 28.969 16.067 10.815 1.00 0.00 H new ATOM 0 HB3 GLU A 7 28.264 14.534 10.341 1.00 0.00 H new ATOM 0 HG2 GLU A 7 27.081 15.706 8.436 1.00 0.00 H new ATOM 0 HG3 GLU A 7 27.881 17.198 8.888 1.00 0.00 H new ATOM 111 N ILE A 8 27.297 16.006 13.506 1.00 0.00 N ATOM 112 CA ILE A 8 27.633 15.413 14.808 1.00 0.00 C ATOM 113 C ILE A 8 26.519 14.591 15.506 1.00 0.00 C ATOM 114 O ILE A 8 26.893 13.684 16.257 1.00 0.00 O ATOM 115 CB ILE A 8 28.131 16.523 15.760 1.00 0.00 C ATOM 116 CG1 ILE A 8 29.304 17.282 15.126 1.00 0.00 C ATOM 117 CG2 ILE A 8 28.623 15.927 17.087 1.00 0.00 C ATOM 118 CD1 ILE A 8 29.624 18.521 15.966 1.00 0.00 C ATOM 0 H ILE A 8 27.416 17.018 13.466 1.00 0.00 H new ATOM 0 HA ILE A 8 28.407 14.679 14.584 1.00 0.00 H new ATOM 0 HB ILE A 8 27.293 17.196 15.942 1.00 0.00 H new ATOM 0 HG12 ILE A 8 30.179 16.635 15.065 1.00 0.00 H new ATOM 0 HG13 ILE A 8 29.053 17.575 14.107 1.00 0.00 H new ATOM 0 HG21 ILE A 8 28.968 16.729 17.740 1.00 0.00 H new ATOM 0 HG22 ILE A 8 27.806 15.392 17.571 1.00 0.00 H new ATOM 0 HG23 ILE A 8 29.444 15.237 16.894 1.00 0.00 H new ATOM 0 HD11 ILE A 8 30.457 19.060 15.516 1.00 0.00 H new ATOM 0 HD12 ILE A 8 28.749 19.171 16.004 1.00 0.00 H new ATOM 0 HD13 ILE A 8 29.893 18.215 16.977 1.00 0.00 H new ATOM 130 N PRO A 9 25.221 14.812 15.325 1.00 0.00 N ATOM 131 CA PRO A 9 24.196 14.057 16.122 1.00 0.00 C ATOM 132 C PRO A 9 24.330 12.543 15.990 1.00 0.00 C ATOM 133 O PRO A 9 23.912 11.806 16.884 1.00 0.00 O ATOM 134 CB PRO A 9 22.848 14.529 15.576 1.00 0.00 C ATOM 135 CG PRO A 9 23.123 15.868 14.990 1.00 0.00 C ATOM 136 CD PRO A 9 24.549 15.795 14.456 1.00 0.00 C ATOM 0 HA PRO A 9 24.318 14.255 17.187 1.00 0.00 H new ATOM 0 HB2 PRO A 9 22.462 13.840 14.825 1.00 0.00 H new ATOM 0 HB3 PRO A 9 22.100 14.589 16.367 1.00 0.00 H new ATOM 0 HG2 PRO A 9 22.417 16.100 14.193 1.00 0.00 H new ATOM 0 HG3 PRO A 9 23.025 16.652 15.741 1.00 0.00 H new ATOM 0 HD2 PRO A 9 24.566 15.479 13.413 1.00 0.00 H new ATOM 0 HD3 PRO A 9 25.040 16.767 14.503 1.00 0.00 H new ATOM 144 N PHE A 10 24.907 12.077 14.884 1.00 0.00 N ATOM 145 CA PHE A 10 25.110 10.641 14.697 1.00 0.00 C ATOM 146 C PHE A 10 25.943 10.070 15.852 1.00 0.00 C ATOM 147 O PHE A 10 26.843 10.758 16.335 1.00 0.00 O ATOM 148 CB PHE A 10 25.830 10.387 13.373 1.00 0.00 C ATOM 149 CG PHE A 10 24.935 10.530 12.165 1.00 0.00 C ATOM 150 CD1 PHE A 10 23.937 9.580 11.917 1.00 0.00 C ATOM 151 CD2 PHE A 10 25.103 11.614 11.294 1.00 0.00 C ATOM 152 CE1 PHE A 10 23.107 9.713 10.798 1.00 0.00 C ATOM 153 CE2 PHE A 10 24.272 11.746 10.175 1.00 0.00 C ATOM 154 CZ PHE A 10 23.274 10.796 9.926 1.00 0.00 C ATOM 0 H PHE A 10 25.237 12.661 14.116 1.00 0.00 H new ATOM 0 HA PHE A 10 24.138 10.148 14.681 1.00 0.00 H new ATOM 0 HB2 PHE A 10 26.664 11.083 13.282 1.00 0.00 H new ATOM 0 HB3 PHE A 10 26.253 9.383 13.385 1.00 0.00 H new ATOM 0 HD1 PHE A 10 23.808 8.745 12.589 1.00 0.00 H new ATOM 0 HD2 PHE A 10 25.873 12.347 11.485 1.00 0.00 H new ATOM 0 HE1 PHE A 10 22.337 8.980 10.607 1.00 0.00 H new ATOM 0 HE2 PHE A 10 24.401 12.582 9.503 1.00 0.00 H new ATOM 0 HZ PHE A 10 22.634 10.898 9.062 1.00 0.00 H new ATOM 164 N PRO A 11 25.683 8.862 16.313 1.00 0.00 N ATOM 165 CA PRO A 11 26.499 8.260 17.416 1.00 0.00 C ATOM 166 C PRO A 11 27.984 8.166 17.041 1.00 0.00 C ATOM 167 O PRO A 11 28.301 7.884 15.878 1.00 0.00 O ATOM 168 CB PRO A 11 25.901 6.863 17.625 1.00 0.00 C ATOM 169 CG PRO A 11 24.545 6.910 17.011 1.00 0.00 C ATOM 170 CD PRO A 11 24.624 7.931 15.878 1.00 0.00 C ATOM 0 HA PRO A 11 26.463 8.870 18.319 1.00 0.00 H new ATOM 0 HB2 PRO A 11 26.518 6.098 17.153 1.00 0.00 H new ATOM 0 HB3 PRO A 11 25.843 6.617 18.685 1.00 0.00 H new ATOM 0 HG2 PRO A 11 24.255 5.930 16.632 1.00 0.00 H new ATOM 0 HG3 PRO A 11 23.795 7.202 17.746 1.00 0.00 H new ATOM 0 HD2 PRO A 11 24.874 7.456 14.929 1.00 0.00 H new ATOM 0 HD3 PRO A 11 23.673 8.445 15.736 1.00 0.00 H new ATOM 178 N PRO A 12 28.903 8.361 17.966 1.00 0.00 N ATOM 179 CA PRO A 12 30.354 8.185 17.645 1.00 0.00 C ATOM 180 C PRO A 12 30.643 6.774 17.133 1.00 0.00 C ATOM 181 O PRO A 12 31.523 6.576 16.291 1.00 0.00 O ATOM 182 CB PRO A 12 31.082 8.460 18.967 1.00 0.00 C ATOM 183 CG PRO A 12 30.045 8.354 20.034 1.00 0.00 C ATOM 184 CD PRO A 12 28.715 8.723 19.381 1.00 0.00 C ATOM 0 HA PRO A 12 30.682 8.856 16.851 1.00 0.00 H new ATOM 0 HB2 PRO A 12 31.884 7.740 19.129 1.00 0.00 H new ATOM 0 HB3 PRO A 12 31.539 9.450 18.963 1.00 0.00 H new ATOM 0 HG2 PRO A 12 30.010 7.344 20.443 1.00 0.00 H new ATOM 0 HG3 PRO A 12 30.270 9.025 20.863 1.00 0.00 H new ATOM 0 HD2 PRO A 12 27.885 8.175 19.827 1.00 0.00 H new ATOM 0 HD3 PRO A 12 28.494 9.784 19.496 1.00 0.00 H new ATOM 192 N THR A 13 29.880 5.791 17.616 1.00 0.00 N ATOM 193 CA THR A 13 30.029 4.428 17.118 1.00 0.00 C ATOM 194 C THR A 13 29.764 4.362 15.615 1.00 0.00 C ATOM 195 O THR A 13 30.422 3.606 14.896 1.00 0.00 O ATOM 196 CB THR A 13 29.065 3.496 17.854 1.00 0.00 C ATOM 197 OG1 THR A 13 29.230 3.662 19.256 1.00 0.00 O ATOM 198 CG2 THR A 13 29.367 2.045 17.474 1.00 0.00 C ATOM 0 H THR A 13 29.168 5.911 18.336 1.00 0.00 H new ATOM 0 HA THR A 13 31.055 4.109 17.301 1.00 0.00 H new ATOM 0 HB THR A 13 28.039 3.738 17.575 1.00 0.00 H new ATOM 0 HG1 THR A 13 28.612 3.067 19.731 1.00 0.00 H new ATOM 0 HG21 THR A 13 28.680 1.381 17.999 1.00 0.00 H new ATOM 0 HG22 THR A 13 29.245 1.918 16.398 1.00 0.00 H new ATOM 0 HG23 THR A 13 30.392 1.801 17.754 1.00 0.00 H new ATOM 206 N SER A 14 28.823 5.176 15.125 1.00 0.00 N ATOM 207 CA SER A 14 28.577 5.226 13.686 1.00 0.00 C ATOM 208 C SER A 14 29.830 5.688 12.944 1.00 0.00 C ATOM 209 O SER A 14 30.156 5.174 11.871 1.00 0.00 O ATOM 210 CB SER A 14 27.412 6.168 13.377 1.00 0.00 C ATOM 211 OG SER A 14 27.858 7.515 13.449 1.00 0.00 O ATOM 0 H SER A 14 28.236 5.792 15.687 1.00 0.00 H new ATOM 0 HA SER A 14 28.319 4.222 13.348 1.00 0.00 H new ATOM 0 HB2 SER A 14 27.015 5.958 12.384 1.00 0.00 H new ATOM 0 HB3 SER A 14 26.601 6.004 14.086 1.00 0.00 H new ATOM 0 HG SER A 14 27.693 7.867 14.349 1.00 0.00 H new ATOM 217 N ILE A 15 30.559 6.636 13.538 1.00 0.00 N ATOM 218 CA ILE A 15 31.812 7.080 12.929 1.00 0.00 C ATOM 219 C ILE A 15 32.785 5.905 12.788 1.00 0.00 C ATOM 220 O ILE A 15 33.524 5.815 11.804 1.00 0.00 O ATOM 221 CB ILE A 15 32.449 8.193 13.773 1.00 0.00 C ATOM 222 CG1 ILE A 15 31.457 9.350 13.930 1.00 0.00 C ATOM 223 CG2 ILE A 15 33.712 8.713 13.080 1.00 0.00 C ATOM 224 CD1 ILE A 15 32.021 10.387 14.902 1.00 0.00 C ATOM 0 H ILE A 15 30.313 7.098 14.413 1.00 0.00 H new ATOM 0 HA ILE A 15 31.593 7.473 11.936 1.00 0.00 H new ATOM 0 HB ILE A 15 32.708 7.791 14.752 1.00 0.00 H new ATOM 0 HG12 ILE A 15 31.266 9.812 12.961 1.00 0.00 H new ATOM 0 HG13 ILE A 15 30.502 8.975 14.298 1.00 0.00 H new ATOM 0 HG21 ILE A 15 34.159 9.503 13.684 1.00 0.00 H new ATOM 0 HG22 ILE A 15 34.425 7.897 12.963 1.00 0.00 H new ATOM 0 HG23 ILE A 15 33.451 9.110 12.099 1.00 0.00 H new ATOM 0 HD11 ILE A 15 31.312 11.208 15.010 1.00 0.00 H new ATOM 0 HD12 ILE A 15 32.189 9.922 15.873 1.00 0.00 H new ATOM 0 HD13 ILE A 15 32.965 10.772 14.516 1.00 0.00 H new ATOM 236 N LEU A 16 32.757 4.977 13.750 1.00 0.00 N ATOM 237 CA LEU A 16 33.583 3.776 13.627 1.00 0.00 C ATOM 238 C LEU A 16 33.205 2.983 12.376 1.00 0.00 C ATOM 239 O LEU A 16 34.068 2.404 11.710 1.00 0.00 O ATOM 240 CB LEU A 16 33.439 2.883 14.865 1.00 0.00 C ATOM 241 CG LEU A 16 33.745 3.684 16.134 1.00 0.00 C ATOM 242 CD1 LEU A 16 33.510 2.802 17.362 1.00 0.00 C ATOM 243 CD2 LEU A 16 35.206 4.142 16.118 1.00 0.00 C ATOM 0 H LEU A 16 32.190 5.031 14.596 1.00 0.00 H new ATOM 0 HA LEU A 16 34.621 4.097 13.543 1.00 0.00 H new ATOM 0 HB2 LEU A 16 32.428 2.480 14.916 1.00 0.00 H new ATOM 0 HB3 LEU A 16 34.117 2.033 14.790 1.00 0.00 H new ATOM 0 HG LEU A 16 33.091 4.555 16.174 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.728 3.371 18.266 1.00 0.00 H new ATOM 0 HD12 LEU A 16 32.471 2.474 17.381 1.00 0.00 H new ATOM 0 HD13 LEU A 16 34.164 1.931 17.315 1.00 0.00 H new ATOM 0 HD21 LEU A 16 35.419 4.711 17.023 1.00 0.00 H new ATOM 0 HD22 LEU A 16 35.860 3.271 16.075 1.00 0.00 H new ATOM 0 HD23 LEU A 16 35.381 4.770 15.245 1.00 0.00 H new ATOM 255 N LEU A 17 31.916 2.989 12.025 1.00 0.00 N ATOM 256 CA LEU A 17 31.493 2.340 10.785 1.00 0.00 C ATOM 257 C LEU A 17 32.184 2.968 9.574 1.00 0.00 C ATOM 258 O LEU A 17 32.516 2.271 8.610 1.00 0.00 O ATOM 259 CB LEU A 17 29.976 2.439 10.612 1.00 0.00 C ATOM 260 CG LEU A 17 29.542 1.562 9.438 1.00 0.00 C ATOM 261 CD1 LEU A 17 29.656 0.088 9.831 1.00 0.00 C ATOM 262 CD2 LEU A 17 28.091 1.883 9.073 1.00 0.00 C ATOM 0 H LEU A 17 31.168 3.423 12.565 1.00 0.00 H new ATOM 0 HA LEU A 17 31.779 1.290 10.850 1.00 0.00 H new ATOM 0 HB2 LEU A 17 29.473 2.119 11.525 1.00 0.00 H new ATOM 0 HB3 LEU A 17 29.686 3.474 10.434 1.00 0.00 H new ATOM 0 HG LEU A 17 30.185 1.758 8.580 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.346 -0.537 8.993 1.00 0.00 H new ATOM 0 HD12 LEU A 17 30.690 -0.140 10.091 1.00 0.00 H new ATOM 0 HD13 LEU A 17 29.013 -0.111 10.689 1.00 0.00 H new ATOM 0 HD21 LEU A 17 27.780 1.258 8.236 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.448 1.687 9.931 1.00 0.00 H new ATOM 0 HD23 LEU A 17 28.010 2.933 8.792 1.00 0.00 H new ATOM 274 N LEU A 18 32.430 4.279 9.634 1.00 0.00 N ATOM 275 CA LEU A 18 33.163 4.936 8.551 1.00 0.00 C ATOM 276 C LEU A 18 34.555 4.329 8.389 1.00 0.00 C ATOM 277 O LEU A 18 35.055 4.194 7.269 1.00 0.00 O ATOM 278 CB LEU A 18 33.293 6.440 8.815 1.00 0.00 C ATOM 279 CG LEU A 18 31.911 7.057 9.049 1.00 0.00 C ATOM 280 CD1 LEU A 18 32.069 8.536 9.409 1.00 0.00 C ATOM 281 CD2 LEU A 18 31.072 6.937 7.774 1.00 0.00 C ATOM 0 H LEU A 18 32.142 4.891 10.397 1.00 0.00 H new ATOM 0 HA LEU A 18 32.598 4.782 7.632 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.927 6.610 9.685 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.777 6.925 7.967 1.00 0.00 H new ATOM 0 HG LEU A 18 31.414 6.530 9.864 1.00 0.00 H new ATOM 0 HD11 LEU A 18 31.086 8.977 9.576 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.667 8.628 10.316 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.567 9.058 8.592 1.00 0.00 H new ATOM 0 HD21 LEU A 18 30.089 7.377 7.943 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.570 7.463 6.960 1.00 0.00 H new ATOM 0 HD23 LEU A 18 30.959 5.885 7.511 1.00 0.00 H new ATOM 293 N LEU A 19 35.165 3.920 9.504 1.00 0.00 N ATOM 294 CA LEU A 19 36.439 3.200 9.419 1.00 0.00 C ATOM 295 C LEU A 19 36.286 1.909 8.614 1.00 0.00 C ATOM 296 O LEU A 19 37.190 1.512 7.874 1.00 0.00 O ATOM 297 CB LEU A 19 36.972 2.862 10.816 1.00 0.00 C ATOM 298 CG LEU A 19 37.069 4.132 11.665 1.00 0.00 C ATOM 299 CD1 LEU A 19 37.498 3.761 13.085 1.00 0.00 C ATOM 300 CD2 LEU A 19 38.106 5.077 11.055 1.00 0.00 C ATOM 0 H LEU A 19 34.812 4.068 10.449 1.00 0.00 H new ATOM 0 HA LEU A 19 37.149 3.855 8.913 1.00 0.00 H new ATOM 0 HB2 LEU A 19 36.313 2.141 11.300 1.00 0.00 H new ATOM 0 HB3 LEU A 19 37.953 2.393 10.736 1.00 0.00 H new ATOM 0 HG LEU A 19 36.097 4.625 11.692 1.00 0.00 H new ATOM 0 HD11 LEU A 19 37.568 4.664 13.692 1.00 0.00 H new ATOM 0 HD12 LEU A 19 36.763 3.086 13.523 1.00 0.00 H new ATOM 0 HD13 LEU A 19 38.470 3.268 13.054 1.00 0.00 H new ATOM 0 HD21 LEU A 19 38.175 5.981 11.660 1.00 0.00 H new ATOM 0 HD22 LEU A 19 39.077 4.583 11.029 1.00 0.00 H new ATOM 0 HD23 LEU A 19 37.806 5.341 10.041 1.00 0.00 H new ATOM 312 N ALA A 20 35.112 1.282 8.713 1.00 0.00 N ATOM 313 CA ALA A 20 34.826 0.104 7.900 1.00 0.00 C ATOM 314 C ALA A 20 34.880 0.445 6.412 1.00 0.00 C ATOM 315 O ALA A 20 35.375 -0.337 5.595 1.00 0.00 O ATOM 316 CB ALA A 20 33.440 -0.440 8.249 1.00 0.00 C ATOM 0 H ALA A 20 34.357 1.566 9.338 1.00 0.00 H new ATOM 0 HA ALA A 20 35.582 -0.652 8.112 1.00 0.00 H new ATOM 0 HB1 ALA A 20 33.230 -1.319 7.640 1.00 0.00 H new ATOM 0 HB2 ALA A 20 33.412 -0.714 9.304 1.00 0.00 H new ATOM 0 HB3 ALA A 20 32.689 0.325 8.053 1.00 0.00 H new ATOM 322 N CYS A 21 34.397 1.635 6.064 1.00 0.00 N ATOM 323 CA CYS A 21 34.458 2.080 4.677 1.00 0.00 C ATOM 324 C CYS A 21 35.907 2.154 4.198 1.00 0.00 C ATOM 325 O CYS A 21 36.217 1.789 3.060 1.00 0.00 O ATOM 326 CB CYS A 21 33.793 3.454 4.543 1.00 0.00 C ATOM 327 SG CYS A 21 33.001 3.595 2.920 1.00 0.00 S ATOM 0 H CYS A 21 33.967 2.297 6.710 1.00 0.00 H new ATOM 0 HA CYS A 21 33.926 1.359 4.057 1.00 0.00 H new ATOM 0 HB2 CYS A 21 33.053 3.589 5.332 1.00 0.00 H new ATOM 0 HB3 CYS A 21 34.536 4.242 4.665 1.00 0.00 H new ATOM 0 HG CYS A 21 32.437 4.761 2.812 1.00 0.00 H new ATOM 333 N ILE A 22 36.803 2.604 5.077 1.00 0.00 N ATOM 334 CA ILE A 22 38.213 2.690 4.704 1.00 0.00 C ATOM 335 C ILE A 22 38.758 1.314 4.322 1.00 0.00 C ATOM 336 O ILE A 22 39.555 1.187 3.388 1.00 0.00 O ATOM 337 CB ILE A 22 39.035 3.262 5.868 1.00 0.00 C ATOM 338 CG1 ILE A 22 38.452 4.604 6.345 1.00 0.00 C ATOM 339 CG2 ILE A 22 40.484 3.476 5.421 1.00 0.00 C ATOM 340 CD1 ILE A 22 38.403 5.628 5.204 1.00 0.00 C ATOM 0 H ILE A 22 36.586 2.907 6.027 1.00 0.00 H new ATOM 0 HA ILE A 22 38.296 3.352 3.842 1.00 0.00 H new ATOM 0 HB ILE A 22 38.999 2.550 6.692 1.00 0.00 H new ATOM 0 HG12 ILE A 22 37.448 4.447 6.739 1.00 0.00 H new ATOM 0 HG13 ILE A 22 39.057 4.996 7.162 1.00 0.00 H new ATOM 0 HG21 ILE A 22 41.064 3.882 6.250 1.00 0.00 H new ATOM 0 HG22 ILE A 22 40.913 2.524 5.110 1.00 0.00 H new ATOM 0 HG23 ILE A 22 40.507 4.175 4.585 1.00 0.00 H new ATOM 0 HD11 ILE A 22 37.986 6.565 5.574 1.00 0.00 H new ATOM 0 HD12 ILE A 22 39.411 5.802 4.828 1.00 0.00 H new ATOM 0 HD13 ILE A 22 37.777 5.245 4.398 1.00 0.00 H new ATOM 352 N PHE A 23 38.295 0.270 5.016 1.00 0.00 N ATOM 353 CA PHE A 23 38.694 -1.086 4.644 1.00 0.00 C ATOM 354 C PHE A 23 38.268 -1.423 3.217 1.00 0.00 C ATOM 355 O PHE A 23 38.984 -2.131 2.502 1.00 0.00 O ATOM 356 CB PHE A 23 38.107 -2.107 5.620 1.00 0.00 C ATOM 357 CG PHE A 23 38.789 -2.103 6.968 1.00 0.00 C ATOM 358 CD1 PHE A 23 39.892 -2.935 7.195 1.00 0.00 C ATOM 359 CD2 PHE A 23 38.325 -1.265 7.988 1.00 0.00 C ATOM 360 CE1 PHE A 23 40.529 -2.930 8.441 1.00 0.00 C ATOM 361 CE2 PHE A 23 38.961 -1.260 9.235 1.00 0.00 C ATOM 362 CZ PHE A 23 40.063 -2.093 9.462 1.00 0.00 C ATOM 0 H PHE A 23 37.663 0.334 5.814 1.00 0.00 H new ATOM 0 HA PHE A 23 39.782 -1.132 4.693 1.00 0.00 H new ATOM 0 HB2 PHE A 23 37.045 -1.901 5.757 1.00 0.00 H new ATOM 0 HB3 PHE A 23 38.185 -3.103 5.184 1.00 0.00 H new ATOM 0 HD1 PHE A 23 40.251 -3.581 6.408 1.00 0.00 H new ATOM 0 HD2 PHE A 23 37.475 -0.622 7.813 1.00 0.00 H new ATOM 0 HE1 PHE A 23 41.380 -3.572 8.615 1.00 0.00 H new ATOM 0 HE2 PHE A 23 38.602 -0.614 10.022 1.00 0.00 H new ATOM 0 HZ PHE A 23 40.553 -2.090 10.424 1.00 0.00 H new ATOM 372 N LEU A 24 37.120 -0.892 2.784 1.00 0.00 N ATOM 373 CA LEU A 24 36.711 -1.082 1.392 1.00 0.00 C ATOM 374 C LEU A 24 37.746 -0.501 0.429 1.00 0.00 C ATOM 375 O LEU A 24 37.988 -1.064 -0.641 1.00 0.00 O ATOM 376 CB LEU A 24 35.349 -0.430 1.129 1.00 0.00 C ATOM 377 CG LEU A 24 34.308 -0.963 2.119 1.00 0.00 C ATOM 378 CD1 LEU A 24 32.981 -0.237 1.897 1.00 0.00 C ATOM 379 CD2 LEU A 24 34.102 -2.464 1.895 1.00 0.00 C ATOM 0 H LEU A 24 36.477 -0.345 3.357 1.00 0.00 H new ATOM 0 HA LEU A 24 36.633 -2.156 1.220 1.00 0.00 H new ATOM 0 HB2 LEU A 24 35.431 0.653 1.224 1.00 0.00 H new ATOM 0 HB3 LEU A 24 35.030 -0.637 0.108 1.00 0.00 H new ATOM 0 HG LEU A 24 34.659 -0.792 3.137 1.00 0.00 H new ATOM 0 HD11 LEU A 24 32.238 -0.614 2.600 1.00 0.00 H new ATOM 0 HD12 LEU A 24 33.120 0.832 2.055 1.00 0.00 H new ATOM 0 HD13 LEU A 24 32.637 -0.411 0.877 1.00 0.00 H new ATOM 0 HD21 LEU A 24 33.361 -2.839 2.601 1.00 0.00 H new ATOM 0 HD22 LEU A 24 33.752 -2.635 0.877 1.00 0.00 H new ATOM 0 HD23 LEU A 24 35.046 -2.988 2.047 1.00 0.00 H new ATOM 391 N ILE A 25 38.388 0.602 0.822 1.00 0.00 N ATOM 392 CA ILE A 25 39.486 1.140 0.014 1.00 0.00 C ATOM 393 C ILE A 25 40.612 0.114 -0.134 1.00 0.00 C ATOM 394 O ILE A 25 41.256 0.035 -1.183 1.00 0.00 O ATOM 395 CB ILE A 25 40.048 2.424 0.639 1.00 0.00 C ATOM 396 CG1 ILE A 25 38.925 3.438 0.916 1.00 0.00 C ATOM 397 CG2 ILE A 25 41.068 3.053 -0.315 1.00 0.00 C ATOM 398 CD1 ILE A 25 38.160 3.788 -0.368 1.00 0.00 C ATOM 0 H ILE A 25 38.175 1.128 1.670 1.00 0.00 H new ATOM 0 HA ILE A 25 39.082 1.370 -0.972 1.00 0.00 H new ATOM 0 HB ILE A 25 40.526 2.165 1.584 1.00 0.00 H new ATOM 0 HG12 ILE A 25 38.235 3.027 1.653 1.00 0.00 H new ATOM 0 HG13 ILE A 25 39.349 4.345 1.348 1.00 0.00 H new ATOM 0 HG21 ILE A 25 41.467 3.965 0.129 1.00 0.00 H new ATOM 0 HG22 ILE A 25 41.882 2.350 -0.493 1.00 0.00 H new ATOM 0 HG23 ILE A 25 40.582 3.292 -1.261 1.00 0.00 H new ATOM 0 HD11 ILE A 25 37.373 4.507 -0.138 1.00 0.00 H new ATOM 0 HD12 ILE A 25 38.847 4.222 -1.094 1.00 0.00 H new ATOM 0 HD13 ILE A 25 37.715 2.884 -0.785 1.00 0.00 H new ATOM 410 N ALA A 26 40.821 -0.707 0.898 1.00 0.00 N ATOM 411 CA ALA A 26 41.800 -1.785 0.793 1.00 0.00 C ATOM 412 C ALA A 26 41.422 -2.746 -0.332 1.00 0.00 C ATOM 413 O ALA A 26 42.280 -3.197 -1.096 1.00 0.00 O ATOM 414 CB ALA A 26 41.878 -2.551 2.115 1.00 0.00 C ATOM 0 H ALA A 26 40.337 -0.648 1.794 1.00 0.00 H new ATOM 0 HA ALA A 26 42.772 -1.346 0.569 1.00 0.00 H new ATOM 0 HB1 ALA A 26 42.611 -3.353 2.028 1.00 0.00 H new ATOM 0 HB2 ALA A 26 42.178 -1.871 2.912 1.00 0.00 H new ATOM 0 HB3 ALA A 26 40.901 -2.975 2.348 1.00 0.00 H new ATOM 420 N ILE A 27 40.125 -3.033 -0.456 1.00 0.00 N ATOM 421 CA ILE A 27 39.665 -3.891 -1.547 1.00 0.00 C ATOM 422 C ILE A 27 40.025 -3.285 -2.905 1.00 0.00 C ATOM 423 O ILE A 27 40.362 -4.008 -3.846 1.00 0.00 O ATOM 424 CB ILE A 27 38.144 -4.086 -1.453 1.00 0.00 C ATOM 425 CG1 ILE A 27 37.751 -4.633 -0.070 1.00 0.00 C ATOM 426 CG2 ILE A 27 37.673 -5.067 -2.532 1.00 0.00 C ATOM 427 CD1 ILE A 27 38.468 -5.954 0.250 1.00 0.00 C ATOM 0 H ILE A 27 39.392 -2.694 0.168 1.00 0.00 H new ATOM 0 HA ILE A 27 40.162 -4.857 -1.456 1.00 0.00 H new ATOM 0 HB ILE A 27 37.668 -3.117 -1.602 1.00 0.00 H new ATOM 0 HG12 ILE A 27 37.993 -3.895 0.694 1.00 0.00 H new ATOM 0 HG13 ILE A 27 36.673 -4.788 -0.034 1.00 0.00 H new ATOM 0 HG21 ILE A 27 36.594 -5.199 -2.458 1.00 0.00 H new ATOM 0 HG22 ILE A 27 37.923 -4.672 -3.517 1.00 0.00 H new ATOM 0 HG23 ILE A 27 38.167 -6.028 -2.390 1.00 0.00 H new ATOM 0 HD11 ILE A 27 38.162 -6.305 1.235 1.00 0.00 H new ATOM 0 HD12 ILE A 27 38.205 -6.701 -0.499 1.00 0.00 H new ATOM 0 HD13 ILE A 27 39.546 -5.794 0.241 1.00 0.00 H new ATOM 439 N LEU A 28 39.991 -1.953 -2.997 1.00 0.00 N ATOM 440 CA LEU A 28 40.426 -1.288 -4.226 1.00 0.00 C ATOM 441 C LEU A 28 41.889 -1.609 -4.538 1.00 0.00 C ATOM 442 O LEU A 28 42.271 -1.741 -5.703 1.00 0.00 O ATOM 443 CB LEU A 28 40.247 0.227 -4.109 1.00 0.00 C ATOM 444 CG LEU A 28 40.520 0.878 -5.467 1.00 0.00 C ATOM 445 CD1 LEU A 28 39.380 0.546 -6.432 1.00 0.00 C ATOM 446 CD2 LEU A 28 40.614 2.395 -5.291 1.00 0.00 C ATOM 0 H LEU A 28 39.675 -1.328 -2.255 1.00 0.00 H new ATOM 0 HA LEU A 28 39.806 -1.661 -5.041 1.00 0.00 H new ATOM 0 HB2 LEU A 28 39.235 0.460 -3.779 1.00 0.00 H new ATOM 0 HB3 LEU A 28 40.928 0.628 -3.358 1.00 0.00 H new ATOM 0 HG LEU A 28 41.458 0.498 -5.871 1.00 0.00 H new ATOM 0 HD11 LEU A 28 39.575 1.010 -7.399 1.00 0.00 H new ATOM 0 HD12 LEU A 28 39.311 -0.535 -6.555 1.00 0.00 H new ATOM 0 HD13 LEU A 28 38.441 0.926 -6.030 1.00 0.00 H new ATOM 0 HD21 LEU A 28 40.808 2.862 -6.257 1.00 0.00 H new ATOM 0 HD22 LEU A 28 39.675 2.773 -4.888 1.00 0.00 H new ATOM 0 HD23 LEU A 28 41.426 2.632 -4.603 1.00 0.00 H new ATOM 458 N ALA A 29 42.700 -1.775 -3.493 1.00 0.00 N ATOM 459 CA ALA A 29 44.093 -2.171 -3.689 1.00 0.00 C ATOM 460 C ALA A 29 44.179 -3.530 -4.378 1.00 0.00 C ATOM 461 O ALA A 29 45.031 -3.749 -5.242 1.00 0.00 O ATOM 462 CB ALA A 29 44.816 -2.234 -2.343 1.00 0.00 C ATOM 0 H ALA A 29 42.423 -1.644 -2.520 1.00 0.00 H new ATOM 0 HA ALA A 29 44.571 -1.425 -4.324 1.00 0.00 H new ATOM 0 HB1 ALA A 29 45.853 -2.530 -2.501 1.00 0.00 H new ATOM 0 HB2 ALA A 29 44.787 -1.253 -1.868 1.00 0.00 H new ATOM 0 HB3 ALA A 29 44.324 -2.964 -1.700 1.00 0.00 H new ATOM 468 N ALA A 30 43.267 -4.433 -4.020 1.00 0.00 N ATOM 469 CA ALA A 30 43.225 -5.738 -4.676 1.00 0.00 C ATOM 470 C ALA A 30 42.975 -5.579 -6.175 1.00 0.00 C ATOM 471 O ALA A 30 43.578 -6.275 -6.997 1.00 0.00 O ATOM 472 CB ALA A 30 42.119 -6.598 -4.061 1.00 0.00 C ATOM 0 H ALA A 30 42.563 -4.290 -3.296 1.00 0.00 H new ATOM 0 HA ALA A 30 44.188 -6.227 -4.530 1.00 0.00 H new ATOM 0 HB1 ALA A 30 42.095 -7.569 -4.556 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.315 -6.738 -2.998 1.00 0.00 H new ATOM 0 HB3 ALA A 30 41.157 -6.101 -4.190 1.00 0.00 H new ATOM 478 N SER A 31 42.116 -4.625 -6.532 1.00 0.00 N ATOM 479 CA SER A 31 41.892 -4.325 -7.944 1.00 0.00 C ATOM 480 C SER A 31 43.189 -3.895 -8.625 1.00 0.00 C ATOM 481 O SER A 31 43.443 -4.245 -9.780 1.00 0.00 O ATOM 482 CB SER A 31 40.847 -3.218 -8.087 1.00 0.00 C ATOM 483 OG SER A 31 40.496 -3.085 -9.457 1.00 0.00 O ATOM 0 H SER A 31 41.575 -4.058 -5.879 1.00 0.00 H new ATOM 0 HA SER A 31 41.530 -5.232 -8.428 1.00 0.00 H new ATOM 0 HB2 SER A 31 39.964 -3.456 -7.494 1.00 0.00 H new ATOM 0 HB3 SER A 31 41.242 -2.276 -7.707 1.00 0.00 H new ATOM 0 HG SER A 31 39.825 -2.378 -9.556 1.00 0.00 H new ATOM 489 N ALA A 32 44.034 -3.166 -7.897 1.00 0.00 N ATOM 490 CA ALA A 32 45.329 -2.774 -8.441 1.00 0.00 C ATOM 491 C ALA A 32 46.162 -4.004 -8.787 1.00 0.00 C ATOM 492 O ALA A 32 46.869 -4.018 -9.798 1.00 0.00 O ATOM 493 CB ALA A 32 46.086 -1.915 -7.426 1.00 0.00 C ATOM 0 H ALA A 32 43.849 -2.841 -6.948 1.00 0.00 H new ATOM 0 HA ALA A 32 45.157 -2.197 -9.350 1.00 0.00 H new ATOM 0 HB1 ALA A 32 47.052 -1.627 -7.841 1.00 0.00 H new ATOM 0 HB2 ALA A 32 45.506 -1.020 -7.202 1.00 0.00 H new ATOM 0 HB3 ALA A 32 46.240 -2.485 -6.510 1.00 0.00 H new ATOM 499 N LEU A 33 46.067 -5.046 -7.960 1.00 0.00 N ATOM 500 CA LEU A 33 46.815 -6.270 -8.235 1.00 0.00 C ATOM 501 C LEU A 33 46.413 -6.851 -9.591 1.00 0.00 C ATOM 502 O LEU A 33 47.262 -7.334 -10.344 1.00 0.00 O ATOM 503 CB LEU A 33 46.534 -7.299 -7.128 1.00 0.00 C ATOM 504 CG LEU A 33 47.725 -8.247 -6.897 1.00 0.00 C ATOM 505 CD1 LEU A 33 48.143 -8.942 -8.197 1.00 0.00 C ATOM 506 CD2 LEU A 33 48.911 -7.464 -6.328 1.00 0.00 C ATOM 0 H LEU A 33 45.495 -5.068 -7.116 1.00 0.00 H new ATOM 0 HA LEU A 33 47.879 -6.035 -8.259 1.00 0.00 H new ATOM 0 HB2 LEU A 33 46.302 -6.777 -6.200 1.00 0.00 H new ATOM 0 HB3 LEU A 33 45.653 -7.884 -7.393 1.00 0.00 H new ATOM 0 HG LEU A 33 47.414 -9.012 -6.185 1.00 0.00 H new ATOM 0 HD11 LEU A 33 48.986 -9.604 -8.001 1.00 0.00 H new ATOM 0 HD12 LEU A 33 47.306 -9.524 -8.584 1.00 0.00 H new ATOM 0 HD13 LEU A 33 48.434 -8.193 -8.933 1.00 0.00 H new ATOM 0 HD21 LEU A 33 49.750 -8.141 -6.167 1.00 0.00 H new ATOM 0 HD22 LEU A 33 49.203 -6.684 -7.031 1.00 0.00 H new ATOM 0 HD23 LEU A 33 48.625 -7.009 -5.380 1.00 0.00 H new ATOM 518 N TRP A 34 45.125 -6.746 -9.933 1.00 0.00 N ATOM 519 CA TRP A 34 44.692 -7.143 -11.275 1.00 0.00 C ATOM 520 C TRP A 34 45.401 -6.319 -12.352 1.00 0.00 C ATOM 521 O TRP A 34 45.705 -6.820 -13.439 1.00 0.00 O ATOM 522 CB TRP A 34 43.177 -6.996 -11.428 1.00 0.00 C ATOM 523 CG TRP A 34 42.396 -7.931 -10.558 1.00 0.00 C ATOM 524 CD1 TRP A 34 41.351 -7.573 -9.778 1.00 0.00 C ATOM 525 CD2 TRP A 34 42.582 -9.364 -10.362 1.00 0.00 C ATOM 526 NE1 TRP A 34 40.881 -8.692 -9.117 1.00 0.00 N ATOM 527 CE2 TRP A 34 41.607 -9.821 -9.442 1.00 0.00 C ATOM 528 CE3 TRP A 34 43.490 -10.302 -10.885 1.00 0.00 C ATOM 529 CZ2 TRP A 34 41.538 -11.162 -9.056 1.00 0.00 C ATOM 530 CZ3 TRP A 34 43.422 -11.649 -10.499 1.00 0.00 C ATOM 531 CH2 TRP A 34 42.450 -12.079 -9.587 1.00 0.00 C ATOM 0 H TRP A 34 44.385 -6.401 -9.321 1.00 0.00 H new ATOM 0 HA TRP A 34 44.960 -8.192 -11.405 1.00 0.00 H new ATOM 0 HB2 TRP A 34 42.894 -5.970 -11.192 1.00 0.00 H new ATOM 0 HB3 TRP A 34 42.906 -7.170 -12.469 1.00 0.00 H new ATOM 0 HD1 TRP A 34 40.949 -6.575 -9.686 1.00 0.00 H new ATOM 0 HE1 TRP A 34 40.094 -8.685 -8.468 1.00 0.00 H new ATOM 0 HE3 TRP A 34 44.245 -9.983 -11.589 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 40.786 -11.488 -8.353 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 44.125 -12.360 -10.908 1.00 0.00 H new ATOM 0 HH2 TRP A 34 42.405 -13.118 -9.294 1.00 0.00 H new ATOM 542 N ALA A 35 45.715 -5.064 -12.030 1.00 0.00 N ATOM 543 CA ALA A 35 46.521 -4.241 -12.928 1.00 0.00 C ATOM 544 C ALA A 35 47.905 -4.852 -13.138 1.00 0.00 C ATOM 545 O ALA A 35 48.476 -4.758 -14.224 1.00 0.00 O ATOM 546 CB ALA A 35 46.665 -2.830 -12.355 1.00 0.00 C ATOM 0 H ALA A 35 45.428 -4.602 -11.167 1.00 0.00 H new ATOM 0 HA ALA A 35 46.014 -4.195 -13.892 1.00 0.00 H new ATOM 0 HB1 ALA A 35 47.267 -2.223 -13.031 1.00 0.00 H new ATOM 0 HB2 ALA A 35 45.679 -2.380 -12.244 1.00 0.00 H new ATOM 0 HB3 ALA A 35 47.152 -2.881 -11.381 1.00 0.00 H new ATOM 552 N ALA A 36 48.448 -5.460 -12.086 1.00 0.00 N ATOM 553 CA ALA A 36 49.728 -6.148 -12.202 1.00 0.00 C ATOM 554 C ALA A 36 49.661 -7.286 -13.217 1.00 0.00 C ATOM 555 O ALA A 36 50.634 -7.552 -13.924 1.00 0.00 O ATOM 556 CB ALA A 36 50.136 -6.712 -10.840 1.00 0.00 C ATOM 0 H ALA A 36 48.028 -5.490 -11.157 1.00 0.00 H new ATOM 0 HA ALA A 36 50.467 -5.424 -12.546 1.00 0.00 H new ATOM 0 HB1 ALA A 36 51.093 -7.226 -10.931 1.00 0.00 H new ATOM 0 HB2 ALA A 36 50.228 -5.897 -10.122 1.00 0.00 H new ATOM 0 HB3 ALA A 36 49.378 -7.416 -10.496 1.00 0.00 H new ATOM 562 N ALA A 37 48.520 -7.973 -13.273 1.00 0.00 N ATOM 563 CA ALA A 37 48.341 -9.032 -14.264 1.00 0.00 C ATOM 564 C ALA A 37 48.431 -8.486 -15.686 1.00 0.00 C ATOM 565 O ALA A 37 48.996 -9.129 -16.571 1.00 0.00 O ATOM 566 CB ALA A 37 46.985 -9.710 -14.061 1.00 0.00 C ATOM 0 H ALA A 37 47.721 -7.820 -12.657 1.00 0.00 H new ATOM 0 HA ALA A 37 49.142 -9.758 -14.126 1.00 0.00 H new ATOM 0 HB1 ALA A 37 46.858 -10.498 -14.803 1.00 0.00 H new ATOM 0 HB2 ALA A 37 46.940 -10.142 -13.061 1.00 0.00 H new ATOM 0 HB3 ALA A 37 46.189 -8.974 -14.174 1.00 0.00 H new ATOM 572 N TRP A 38 47.873 -7.298 -15.901 1.00 0.00 N ATOM 573 CA TRP A 38 47.986 -6.629 -17.199 1.00 0.00 C ATOM 574 C TRP A 38 49.438 -6.381 -17.616 1.00 0.00 C ATOM 575 O TRP A 38 49.732 -6.270 -18.807 1.00 0.00 O ATOM 576 CB TRP A 38 47.223 -5.303 -17.194 1.00 0.00 C ATOM 577 CG TRP A 38 45.745 -5.467 -17.349 1.00 0.00 C ATOM 578 CD1 TRP A 38 44.818 -5.076 -16.445 1.00 0.00 C ATOM 579 CD2 TRP A 38 45.009 -6.062 -18.458 1.00 0.00 C ATOM 580 NE1 TRP A 38 43.561 -5.388 -16.929 1.00 0.00 N ATOM 581 CE2 TRP A 38 43.625 -5.998 -18.165 1.00 0.00 C ATOM 582 CE3 TRP A 38 45.400 -6.644 -19.678 1.00 0.00 C ATOM 583 CZ2 TRP A 38 42.665 -6.493 -19.052 1.00 0.00 C ATOM 584 CZ3 TRP A 38 44.440 -7.142 -20.570 1.00 0.00 C ATOM 585 CH2 TRP A 38 43.075 -7.069 -20.258 1.00 0.00 C ATOM 0 H TRP A 38 47.342 -6.780 -15.201 1.00 0.00 H new ATOM 0 HA TRP A 38 47.545 -7.307 -17.930 1.00 0.00 H new ATOM 0 HB2 TRP A 38 47.427 -4.779 -16.260 1.00 0.00 H new ATOM 0 HB3 TRP A 38 47.598 -4.674 -18.001 1.00 0.00 H new ATOM 0 HD1 TRP A 38 45.026 -4.598 -15.499 1.00 0.00 H new ATOM 0 HE1 TRP A 38 42.692 -5.191 -16.433 1.00 0.00 H new ATOM 0 HE3 TRP A 38 46.448 -6.708 -19.929 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 41.615 -6.431 -18.808 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 44.754 -7.585 -21.504 1.00 0.00 H new ATOM 0 HH2 TRP A 38 42.341 -7.457 -20.949 1.00 0.00 H new ATOM 596 N HIS A 39 50.344 -6.295 -16.646 1.00 0.00 N ATOM 597 CA HIS A 39 51.721 -5.898 -16.932 1.00 0.00 C ATOM 598 C HIS A 39 52.359 -6.812 -17.976 1.00 0.00 C ATOM 599 O HIS A 39 52.100 -8.016 -18.006 1.00 0.00 O ATOM 600 CB HIS A 39 52.542 -5.921 -15.637 1.00 0.00 C ATOM 601 CG HIS A 39 53.554 -4.813 -15.541 1.00 0.00 C ATOM 602 ND1 HIS A 39 53.324 -3.673 -14.789 1.00 0.00 N ATOM 603 CD2 HIS A 39 54.806 -4.660 -16.083 1.00 0.00 C ATOM 604 CE1 HIS A 39 54.412 -2.892 -14.895 1.00 0.00 C ATOM 605 NE2 HIS A 39 55.346 -3.444 -15.673 1.00 0.00 N ATOM 0 H HIS A 39 50.153 -6.493 -15.664 1.00 0.00 H new ATOM 0 HA HIS A 39 51.709 -4.887 -17.339 1.00 0.00 H new ATOM 0 HB2 HIS A 39 51.864 -5.856 -14.786 1.00 0.00 H new ATOM 0 HB3 HIS A 39 53.057 -6.879 -15.561 1.00 0.00 H new ATOM 0 HD1 HIS A 39 52.482 -3.464 -14.252 1.00 0.00 H new ATOM 0 HD2 HIS A 39 55.297 -5.373 -16.728 1.00 0.00 H new ATOM 0 HE1 HIS A 39 54.518 -1.933 -14.409 1.00 0.00 H new ATOM 613 N GLY A 40 53.192 -6.226 -18.832 1.00 0.00 N ATOM 614 CA GLY A 40 53.926 -6.996 -19.830 1.00 0.00 C ATOM 615 C GLY A 40 54.811 -8.043 -19.161 1.00 0.00 C ATOM 616 O GLY A 40 55.358 -7.802 -18.084 1.00 0.00 O ATOM 0 H GLY A 40 53.375 -5.223 -18.854 1.00 0.00 H new ATOM 0 HA2 GLY A 40 53.225 -7.484 -20.507 1.00 0.00 H new ATOM 0 HA3 GLY A 40 54.539 -6.327 -20.434 1.00 0.00 H new ATOM 620 N GLN A 41 54.951 -9.201 -19.799 1.00 0.00 N ATOM 621 CA GLN A 41 55.783 -10.265 -19.241 1.00 0.00 C ATOM 622 C GLN A 41 57.222 -9.800 -19.001 1.00 0.00 C ATOM 623 O GLN A 41 57.897 -10.316 -18.110 1.00 0.00 O ATOM 624 CB GLN A 41 55.796 -11.462 -20.193 1.00 0.00 C ATOM 625 CG GLN A 41 54.389 -12.057 -20.296 1.00 0.00 C ATOM 626 CD GLN A 41 54.362 -13.200 -21.308 1.00 0.00 C ATOM 627 OE1 GLN A 41 55.258 -13.321 -22.147 1.00 0.00 O ATOM 628 NE2 GLN A 41 53.377 -14.056 -21.281 1.00 0.00 N ATOM 0 H GLN A 41 54.507 -9.426 -20.689 1.00 0.00 H new ATOM 0 HA GLN A 41 55.353 -10.548 -18.280 1.00 0.00 H new ATOM 0 HB2 GLN A 41 56.142 -11.151 -21.179 1.00 0.00 H new ATOM 0 HB3 GLN A 41 56.495 -12.217 -19.833 1.00 0.00 H new ATOM 0 HG2 GLN A 41 54.070 -12.421 -19.319 1.00 0.00 H new ATOM 0 HG3 GLN A 41 53.682 -11.283 -20.594 1.00 0.00 H new ATOM 0 HE21 GLN A 41 52.635 -13.958 -20.588 1.00 0.00 H new ATOM 0 HE22 GLN A 41 53.349 -14.823 -21.953 1.00 0.00 H new ATOM 637 N LYS A 42 57.692 -8.830 -19.785 1.00 0.00 N ATOM 638 CA LYS A 42 59.046 -8.313 -19.613 1.00 0.00 C ATOM 639 C LYS A 42 59.233 -7.782 -18.188 1.00 0.00 C ATOM 640 O LYS A 42 58.287 -7.225 -17.627 1.00 0.00 O ATOM 641 CB LYS A 42 59.305 -7.180 -20.610 1.00 0.00 C ATOM 642 CG LYS A 42 59.097 -7.690 -22.038 1.00 0.00 C ATOM 643 CD LYS A 42 59.628 -6.654 -23.033 1.00 0.00 C ATOM 644 CE LYS A 42 58.644 -5.486 -23.133 1.00 0.00 C ATOM 645 NZ LYS A 42 57.504 -5.873 -24.012 1.00 0.00 N ATOM 0 H LYS A 42 57.161 -8.391 -20.537 1.00 0.00 H new ATOM 0 HA LYS A 42 59.751 -9.125 -19.792 1.00 0.00 H new ATOM 0 HB2 LYS A 42 58.632 -6.346 -20.410 1.00 0.00 H new ATOM 0 HB3 LYS A 42 60.322 -6.805 -20.492 1.00 0.00 H new ATOM 0 HG2 LYS A 42 59.614 -8.640 -22.175 1.00 0.00 H new ATOM 0 HG3 LYS A 42 58.038 -7.874 -22.219 1.00 0.00 H new ATOM 0 HD2 LYS A 42 60.605 -6.293 -22.711 1.00 0.00 H new ATOM 0 HD3 LYS A 42 59.765 -7.112 -24.012 1.00 0.00 H new ATOM 0 HE2 LYS A 42 58.279 -5.218 -22.142 1.00 0.00 H new ATOM 0 HE3 LYS A 42 59.146 -4.607 -23.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 56.934 -5.031 -24.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 57.870 -6.284 -24.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 56.911 -6.574 -23.523 1.00 0.00 H new ATOM 659 N PRO A 43 60.394 -7.928 -17.581 1.00 0.00 N ATOM 660 CA PRO A 43 60.658 -7.299 -16.247 1.00 0.00 C ATOM 661 C PRO A 43 60.507 -5.775 -16.274 1.00 0.00 C ATOM 662 O PRO A 43 60.224 -5.154 -15.248 1.00 0.00 O ATOM 663 CB PRO A 43 62.101 -7.696 -15.907 1.00 0.00 C ATOM 664 CG PRO A 43 62.416 -8.855 -16.789 1.00 0.00 C ATOM 665 CD PRO A 43 61.581 -8.666 -18.052 1.00 0.00 C ATOM 0 HA PRO A 43 59.938 -7.642 -15.504 1.00 0.00 H new ATOM 0 HB2 PRO A 43 62.788 -6.869 -16.086 1.00 0.00 H new ATOM 0 HB3 PRO A 43 62.196 -7.967 -14.855 1.00 0.00 H new ATOM 0 HG2 PRO A 43 63.479 -8.886 -17.026 1.00 0.00 H new ATOM 0 HG3 PRO A 43 62.171 -9.797 -16.297 1.00 0.00 H new ATOM 0 HD2 PRO A 43 62.126 -8.105 -18.812 1.00 0.00 H new ATOM 0 HD3 PRO A 43 61.307 -9.622 -18.497 1.00 0.00 H new ATOM 673 N GLY A 44 60.697 -5.179 -17.449 1.00 0.00 N ATOM 674 CA GLY A 44 60.655 -3.728 -17.590 1.00 0.00 C ATOM 675 C GLY A 44 59.320 -3.150 -17.134 1.00 0.00 C ATOM 676 O GLY A 44 58.267 -3.760 -17.321 1.00 0.00 O ATOM 0 H GLY A 44 60.882 -5.681 -18.318 1.00 0.00 H new ATOM 0 HA2 GLY A 44 61.461 -3.283 -17.007 1.00 0.00 H new ATOM 0 HA3 GLY A 44 60.830 -3.459 -18.632 1.00 0.00 H new ATOM 680 N THR A 45 59.376 -1.965 -16.533 1.00 0.00 N ATOM 681 CA THR A 45 58.167 -1.257 -16.129 1.00 0.00 C ATOM 682 C THR A 45 57.260 -1.021 -17.333 1.00 0.00 C ATOM 683 O THR A 45 57.735 -0.826 -18.451 1.00 0.00 O ATOM 684 CB THR A 45 58.531 0.084 -15.487 1.00 0.00 C ATOM 685 OG1 THR A 45 59.210 0.893 -16.438 1.00 0.00 O ATOM 686 CG2 THR A 45 59.434 -0.156 -14.278 1.00 0.00 C ATOM 0 H THR A 45 60.244 -1.476 -16.316 1.00 0.00 H new ATOM 0 HA THR A 45 57.635 -1.870 -15.401 1.00 0.00 H new ATOM 0 HB THR A 45 57.623 0.591 -15.162 1.00 0.00 H new ATOM 0 HG1 THR A 45 59.442 1.753 -16.029 1.00 0.00 H new ATOM 0 HG21 THR A 45 59.693 0.799 -13.822 1.00 0.00 H new ATOM 0 HG22 THR A 45 58.910 -0.776 -13.550 1.00 0.00 H new ATOM 0 HG23 THR A 45 60.344 -0.663 -14.599 1.00 0.00 H new ATOM 694 N HIS A 46 55.953 -1.040 -17.096 1.00 0.00 N ATOM 695 CA HIS A 46 54.989 -0.835 -18.171 1.00 0.00 C ATOM 696 C HIS A 46 53.569 -0.799 -17.614 1.00 0.00 C ATOM 697 O HIS A 46 52.646 -1.003 -18.386 1.00 0.00 O ATOM 698 CB HIS A 46 55.106 -1.960 -19.201 1.00 0.00 C ATOM 699 CG HIS A 46 54.678 -1.550 -20.584 1.00 0.00 C ATOM 700 ND1 HIS A 46 53.392 -1.764 -21.055 1.00 0.00 N ATOM 701 CD2 HIS A 46 55.355 -0.939 -21.610 1.00 0.00 C ATOM 702 CE1 HIS A 46 53.335 -1.289 -22.311 1.00 0.00 C ATOM 703 NE2 HIS A 46 54.505 -0.774 -22.701 1.00 0.00 N ATOM 704 OXT HIS A 46 53.425 -0.568 -16.425 1.00 0.00 O ATOM 0 H HIS A 46 55.539 -1.194 -16.177 1.00 0.00 H new ATOM 0 HA HIS A 46 55.205 0.119 -18.651 1.00 0.00 H new ATOM 0 HB2 HIS A 46 56.139 -2.305 -19.236 1.00 0.00 H new ATOM 0 HB3 HIS A 46 54.499 -2.805 -18.876 1.00 0.00 H new ATOM 0 HD2 HIS A 46 56.390 -0.633 -21.576 1.00 0.00 H new ATOM 0 HE1 HIS A 46 52.451 -1.320 -22.930 1.00 0.00 H new ATOM 0 HE2 HIS A 46 54.727 -0.352 -23.602 1.00 0.00 H new TER 712 HIS A 46