USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 371 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+ -171:sc= 0 (180deg=-0.0646) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -96:sc= 1.35 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 180:sc=0.000256 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc=-0.00501 X(o=-0.005,f=-0.005) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 19.468 19.275 18.941 1.00 0.00 N ATOM 2 CA ARG A 1 18.079 19.388 19.466 1.00 0.00 C ATOM 3 C ARG A 1 17.178 19.989 18.393 1.00 0.00 C ATOM 4 O ARG A 1 16.073 19.502 18.152 1.00 0.00 O ATOM 5 CB ARG A 1 18.076 20.283 20.707 1.00 0.00 C ATOM 6 CG ARG A 1 16.677 20.294 21.328 1.00 0.00 C ATOM 7 CD ARG A 1 16.656 21.247 22.524 1.00 0.00 C ATOM 8 NE ARG A 1 15.360 21.180 23.205 1.00 0.00 N ATOM 9 CZ ARG A 1 15.086 20.312 24.192 1.00 0.00 C ATOM 10 NH1 ARG A 1 15.964 19.436 24.618 1.00 0.00 N ATOM 11 NH2 ARG A 1 13.904 20.339 24.744 1.00 0.00 N ATOM 0 H1 ARG A 1 20.048 18.729 19.609 1.00 0.00 H new ATOM 0 H2 ARG A 1 19.453 18.791 18.020 1.00 0.00 H new ATOM 0 H3 ARG A 1 19.874 20.226 18.826 1.00 0.00 H new ATOM 0 HA ARG A 1 17.707 18.399 19.734 1.00 0.00 H new ATOM 0 HB2 ARG A 1 18.804 19.919 21.432 1.00 0.00 H new ATOM 0 HB3 ARG A 1 18.373 21.296 20.438 1.00 0.00 H new ATOM 0 HG2 ARG A 1 15.941 20.607 20.587 1.00 0.00 H new ATOM 0 HG3 ARG A 1 16.401 19.289 21.646 1.00 0.00 H new ATOM 0 HD2 ARG A 1 17.454 20.986 23.219 1.00 0.00 H new ATOM 0 HD3 ARG A 1 16.846 22.267 22.189 1.00 0.00 H new ATOM 0 HE ARG A 1 14.627 21.827 22.914 1.00 0.00 H new ATOM 0 HH11 ARG A 1 16.892 19.398 24.197 1.00 0.00 H new ATOM 0 HH12 ARG A 1 15.719 18.793 25.370 1.00 0.00 H new ATOM 0 HH21 ARG A 1 13.207 21.012 24.424 1.00 0.00 H new ATOM 0 HH22 ARG A 1 13.677 19.687 25.495 1.00 0.00 H new ATOM 25 N SER A 2 17.657 21.050 17.750 1.00 0.00 N ATOM 26 CA SER A 2 16.875 21.725 16.720 1.00 0.00 C ATOM 27 C SER A 2 16.473 20.750 15.618 1.00 0.00 C ATOM 28 O SER A 2 17.218 19.827 15.290 1.00 0.00 O ATOM 29 CB SER A 2 17.689 22.869 16.115 1.00 0.00 C ATOM 30 OG SER A 2 18.124 23.734 17.156 1.00 0.00 O ATOM 0 H SER A 2 18.576 21.458 17.922 1.00 0.00 H new ATOM 0 HA SER A 2 15.971 22.122 17.183 1.00 0.00 H new ATOM 0 HB2 SER A 2 18.547 22.473 15.572 1.00 0.00 H new ATOM 0 HB3 SER A 2 17.084 23.421 15.396 1.00 0.00 H new ATOM 0 HG SER A 2 18.648 24.468 16.773 1.00 0.00 H new ATOM 36 N LEU A 3 15.283 20.956 15.063 1.00 0.00 N ATOM 37 CA LEU A 3 14.796 20.112 13.972 1.00 0.00 C ATOM 38 C LEU A 3 15.748 20.114 12.769 1.00 0.00 C ATOM 39 O LEU A 3 15.743 19.173 11.977 1.00 0.00 O ATOM 40 CB LEU A 3 13.404 20.591 13.523 1.00 0.00 C ATOM 41 CG LEU A 3 12.277 20.016 14.401 1.00 0.00 C ATOM 42 CD1 LEU A 3 12.178 18.501 14.210 1.00 0.00 C ATOM 43 CD2 LEU A 3 12.512 20.330 15.882 1.00 0.00 C ATOM 0 H LEU A 3 14.640 21.695 15.347 1.00 0.00 H new ATOM 0 HA LEU A 3 14.740 19.091 14.351 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.368 21.680 13.557 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.239 20.299 12.486 1.00 0.00 H new ATOM 0 HG LEU A 3 11.343 20.485 14.092 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.378 18.107 14.836 1.00 0.00 H new ATOM 0 HD12 LEU A 3 11.963 18.279 13.165 1.00 0.00 H new ATOM 0 HD13 LEU A 3 13.122 18.036 14.493 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.700 19.911 16.476 1.00 0.00 H new ATOM 0 HD22 LEU A 3 13.458 19.892 16.201 1.00 0.00 H new ATOM 0 HD23 LEU A 3 12.546 21.410 16.024 1.00 0.00 H new ATOM 55 N LEU A 4 16.537 21.176 12.611 1.00 0.00 N ATOM 56 CA LEU A 4 17.463 21.274 11.481 1.00 0.00 C ATOM 57 C LEU A 4 18.448 20.099 11.440 1.00 0.00 C ATOM 58 O LEU A 4 18.953 19.748 10.374 1.00 0.00 O ATOM 59 CB LEU A 4 18.249 22.593 11.561 1.00 0.00 C ATOM 60 CG LEU A 4 17.469 23.776 10.959 1.00 0.00 C ATOM 61 CD1 LEU A 4 17.300 23.586 9.451 1.00 0.00 C ATOM 62 CD2 LEU A 4 16.091 23.922 11.615 1.00 0.00 C ATOM 0 H LEU A 4 16.555 21.975 13.245 1.00 0.00 H new ATOM 0 HA LEU A 4 16.867 21.246 10.569 1.00 0.00 H new ATOM 0 HB2 LEU A 4 18.486 22.809 12.603 1.00 0.00 H new ATOM 0 HB3 LEU A 4 19.197 22.481 11.035 1.00 0.00 H new ATOM 0 HG LEU A 4 18.041 24.684 11.149 1.00 0.00 H new ATOM 0 HD11 LEU A 4 16.747 24.429 9.038 1.00 0.00 H new ATOM 0 HD12 LEU A 4 18.281 23.529 8.979 1.00 0.00 H new ATOM 0 HD13 LEU A 4 16.752 22.664 9.260 1.00 0.00 H new ATOM 0 HD21 LEU A 4 15.563 24.765 11.170 1.00 0.00 H new ATOM 0 HD22 LEU A 4 15.515 23.010 11.458 1.00 0.00 H new ATOM 0 HD23 LEU A 4 16.213 24.095 12.684 1.00 0.00 H new ATOM 74 N GLU A 5 18.720 19.495 12.595 1.00 0.00 N ATOM 75 CA GLU A 5 19.692 18.402 12.675 1.00 0.00 C ATOM 76 C GLU A 5 19.079 17.026 12.385 1.00 0.00 C ATOM 77 O GLU A 5 19.812 16.061 12.165 1.00 0.00 O ATOM 78 CB GLU A 5 20.323 18.382 14.068 1.00 0.00 C ATOM 79 CG GLU A 5 21.095 19.686 14.303 1.00 0.00 C ATOM 80 CD GLU A 5 21.819 19.683 15.653 1.00 0.00 C ATOM 81 OE1 GLU A 5 21.573 18.800 16.461 1.00 0.00 O ATOM 82 OE2 GLU A 5 22.622 20.578 15.862 1.00 0.00 O ATOM 0 H GLU A 5 18.285 19.741 13.484 1.00 0.00 H new ATOM 0 HA GLU A 5 20.441 18.591 11.906 1.00 0.00 H new ATOM 0 HB2 GLU A 5 19.549 18.264 14.827 1.00 0.00 H new ATOM 0 HB3 GLU A 5 20.994 17.528 14.162 1.00 0.00 H new ATOM 0 HG2 GLU A 5 21.820 19.828 13.502 1.00 0.00 H new ATOM 0 HG3 GLU A 5 20.405 20.529 14.262 1.00 0.00 H new ATOM 89 N GLY A 6 17.751 16.925 12.381 1.00 0.00 N ATOM 90 CA GLY A 6 17.087 15.642 12.166 1.00 0.00 C ATOM 91 C GLY A 6 16.698 15.387 10.704 1.00 0.00 C ATOM 92 O GLY A 6 16.028 14.392 10.421 1.00 0.00 O ATOM 0 H GLY A 6 17.117 17.711 12.523 1.00 0.00 H new ATOM 0 HA2 GLY A 6 17.745 14.841 12.503 1.00 0.00 H new ATOM 0 HA3 GLY A 6 16.190 15.599 12.784 1.00 0.00 H new ATOM 96 N GLU A 7 17.101 16.260 9.777 1.00 0.00 N ATOM 97 CA GLU A 7 16.723 16.094 8.377 1.00 0.00 C ATOM 98 C GLU A 7 17.723 15.195 7.656 1.00 0.00 C ATOM 99 O GLU A 7 18.917 15.208 7.958 1.00 0.00 O ATOM 100 CB GLU A 7 16.672 17.461 7.691 1.00 0.00 C ATOM 101 CG GLU A 7 16.100 17.311 6.275 1.00 0.00 C ATOM 102 CD GLU A 7 16.107 18.640 5.511 1.00 0.00 C ATOM 103 OE1 GLU A 7 16.568 19.639 6.046 1.00 0.00 O ATOM 104 OE2 GLU A 7 15.643 18.640 4.382 1.00 0.00 O ATOM 0 H GLU A 7 17.681 17.077 9.969 1.00 0.00 H new ATOM 0 HA GLU A 7 15.739 15.627 8.334 1.00 0.00 H new ATOM 0 HB2 GLU A 7 16.055 18.147 8.272 1.00 0.00 H new ATOM 0 HB3 GLU A 7 17.672 17.893 7.645 1.00 0.00 H new ATOM 0 HG2 GLU A 7 16.683 16.573 5.724 1.00 0.00 H new ATOM 0 HG3 GLU A 7 15.080 16.932 6.334 1.00 0.00 H new ATOM 111 N ILE A 8 17.225 14.416 6.699 1.00 0.00 N ATOM 112 CA ILE A 8 18.075 13.499 5.944 1.00 0.00 C ATOM 113 C ILE A 8 18.833 14.258 4.846 1.00 0.00 C ATOM 114 O ILE A 8 18.263 15.176 4.252 1.00 0.00 O ATOM 115 CB ILE A 8 17.222 12.392 5.310 1.00 0.00 C ATOM 116 CG1 ILE A 8 16.426 11.663 6.396 1.00 0.00 C ATOM 117 CG2 ILE A 8 18.123 11.383 4.594 1.00 0.00 C ATOM 118 CD1 ILE A 8 15.440 10.692 5.743 1.00 0.00 C ATOM 0 H ILE A 8 16.242 14.401 6.429 1.00 0.00 H new ATOM 0 HA ILE A 8 18.795 13.051 6.628 1.00 0.00 H new ATOM 0 HB ILE A 8 16.538 12.846 4.593 1.00 0.00 H new ATOM 0 HG12 ILE A 8 17.103 11.121 7.056 1.00 0.00 H new ATOM 0 HG13 ILE A 8 15.889 12.383 7.013 1.00 0.00 H new ATOM 0 HG21 ILE A 8 17.510 10.601 4.147 1.00 0.00 H new ATOM 0 HG22 ILE A 8 18.689 11.891 3.813 1.00 0.00 H new ATOM 0 HG23 ILE A 8 18.813 10.938 5.311 1.00 0.00 H new ATOM 0 HD11 ILE A 8 14.874 10.173 6.517 1.00 0.00 H new ATOM 0 HD12 ILE A 8 14.755 11.246 5.101 1.00 0.00 H new ATOM 0 HD13 ILE A 8 15.988 9.964 5.145 1.00 0.00 H new ATOM 130 N PRO A 9 20.076 13.926 4.557 1.00 0.00 N ATOM 131 CA PRO A 9 20.800 14.555 3.407 1.00 0.00 C ATOM 132 C PRO A 9 20.167 14.162 2.073 1.00 0.00 C ATOM 133 O PRO A 9 19.654 13.052 1.926 1.00 0.00 O ATOM 134 CB PRO A 9 22.243 14.038 3.509 1.00 0.00 C ATOM 135 CG PRO A 9 22.359 13.386 4.846 1.00 0.00 C ATOM 136 CD PRO A 9 20.950 12.961 5.250 1.00 0.00 C ATOM 0 HA PRO A 9 20.755 15.643 3.449 1.00 0.00 H new ATOM 0 HB2 PRO A 9 22.460 13.329 2.710 1.00 0.00 H new ATOM 0 HB3 PRO A 9 22.957 14.856 3.412 1.00 0.00 H new ATOM 0 HG2 PRO A 9 23.025 12.524 4.800 1.00 0.00 H new ATOM 0 HG3 PRO A 9 22.780 14.076 5.578 1.00 0.00 H new ATOM 0 HD2 PRO A 9 20.738 11.937 4.942 1.00 0.00 H new ATOM 0 HD3 PRO A 9 20.814 13.004 6.331 1.00 0.00 H new ATOM 144 N PHE A 10 20.204 15.073 1.106 1.00 0.00 N ATOM 145 CA PHE A 10 19.590 14.814 -0.195 1.00 0.00 C ATOM 146 C PHE A 10 20.167 13.535 -0.820 1.00 0.00 C ATOM 147 O PHE A 10 21.351 13.252 -0.633 1.00 0.00 O ATOM 148 CB PHE A 10 19.833 15.999 -1.132 1.00 0.00 C ATOM 149 CG PHE A 10 19.347 17.315 -0.576 1.00 0.00 C ATOM 150 CD1 PHE A 10 20.205 18.110 0.195 1.00 0.00 C ATOM 151 CD2 PHE A 10 18.039 17.743 -0.831 1.00 0.00 C ATOM 152 CE1 PHE A 10 19.752 19.331 0.710 1.00 0.00 C ATOM 153 CE2 PHE A 10 17.586 18.963 -0.315 1.00 0.00 C ATOM 154 CZ PHE A 10 18.444 19.757 0.455 1.00 0.00 C ATOM 0 H PHE A 10 20.647 15.988 1.195 1.00 0.00 H new ATOM 0 HA PHE A 10 18.518 14.680 -0.050 1.00 0.00 H new ATOM 0 HB2 PHE A 10 20.900 16.074 -1.341 1.00 0.00 H new ATOM 0 HB3 PHE A 10 19.334 15.809 -2.082 1.00 0.00 H new ATOM 0 HD1 PHE A 10 21.215 17.782 0.392 1.00 0.00 H new ATOM 0 HD2 PHE A 10 17.378 17.131 -1.427 1.00 0.00 H new ATOM 0 HE1 PHE A 10 20.413 19.944 1.305 1.00 0.00 H new ATOM 0 HE2 PHE A 10 16.576 19.291 -0.511 1.00 0.00 H new ATOM 0 HZ PHE A 10 18.096 20.699 0.852 1.00 0.00 H new ATOM 164 N PRO A 11 19.383 12.760 -1.546 1.00 0.00 N ATOM 165 CA PRO A 11 19.884 11.468 -2.121 1.00 0.00 C ATOM 166 C PRO A 11 21.127 11.555 -3.031 1.00 0.00 C ATOM 167 O PRO A 11 21.869 10.570 -3.075 1.00 0.00 O ATOM 168 CB PRO A 11 18.684 10.880 -2.881 1.00 0.00 C ATOM 169 CG PRO A 11 17.686 11.976 -3.024 1.00 0.00 C ATOM 170 CD PRO A 11 17.976 12.998 -1.928 1.00 0.00 C ATOM 0 HA PRO A 11 20.244 10.844 -1.303 1.00 0.00 H new ATOM 0 HB2 PRO A 11 18.991 10.507 -3.858 1.00 0.00 H new ATOM 0 HB3 PRO A 11 18.257 10.037 -2.337 1.00 0.00 H new ATOM 0 HG2 PRO A 11 17.760 12.437 -4.009 1.00 0.00 H new ATOM 0 HG3 PRO A 11 16.672 11.588 -2.929 1.00 0.00 H new ATOM 0 HD2 PRO A 11 17.832 14.016 -2.290 1.00 0.00 H new ATOM 0 HD3 PRO A 11 17.308 12.865 -1.077 1.00 0.00 H new ATOM 178 N PRO A 12 21.398 12.635 -3.752 1.00 0.00 N ATOM 179 CA PRO A 12 22.659 12.723 -4.562 1.00 0.00 C ATOM 180 C PRO A 12 23.921 12.526 -3.722 1.00 0.00 C ATOM 181 O PRO A 12 24.954 12.108 -4.239 1.00 0.00 O ATOM 182 CB PRO A 12 22.637 14.128 -5.167 1.00 0.00 C ATOM 183 CG PRO A 12 21.202 14.518 -5.192 1.00 0.00 C ATOM 184 CD PRO A 12 20.553 13.821 -3.998 1.00 0.00 C ATOM 0 HA PRO A 12 22.690 11.933 -5.312 1.00 0.00 H new ATOM 0 HB2 PRO A 12 23.224 14.824 -4.568 1.00 0.00 H new ATOM 0 HB3 PRO A 12 23.064 14.132 -6.170 1.00 0.00 H new ATOM 0 HG2 PRO A 12 21.091 15.600 -5.119 1.00 0.00 H new ATOM 0 HG3 PRO A 12 20.731 14.211 -6.126 1.00 0.00 H new ATOM 0 HD2 PRO A 12 20.524 14.474 -3.126 1.00 0.00 H new ATOM 0 HD3 PRO A 12 19.524 13.536 -4.217 1.00 0.00 H new ATOM 192 N THR A 13 23.832 12.817 -2.428 1.00 0.00 N ATOM 193 CA THR A 13 24.985 12.683 -1.538 1.00 0.00 C ATOM 194 C THR A 13 25.557 11.261 -1.528 1.00 0.00 C ATOM 195 O THR A 13 26.724 11.061 -1.177 1.00 0.00 O ATOM 196 CB THR A 13 24.589 13.075 -0.113 1.00 0.00 C ATOM 197 OG1 THR A 13 23.586 12.187 0.358 1.00 0.00 O ATOM 198 CG2 THR A 13 24.057 14.509 -0.096 1.00 0.00 C ATOM 0 H THR A 13 22.980 13.145 -1.973 1.00 0.00 H new ATOM 0 HA THR A 13 25.760 13.350 -1.917 1.00 0.00 H new ATOM 0 HB THR A 13 25.464 13.013 0.534 1.00 0.00 H new ATOM 0 HG1 THR A 13 22.702 12.586 0.215 1.00 0.00 H new ATOM 0 HG21 THR A 13 23.777 14.781 0.922 1.00 0.00 H new ATOM 0 HG22 THR A 13 24.831 15.188 -0.454 1.00 0.00 H new ATOM 0 HG23 THR A 13 23.184 14.581 -0.744 1.00 0.00 H new ATOM 206 N SER A 14 24.737 10.266 -1.876 1.00 0.00 N ATOM 207 CA SER A 14 25.181 8.880 -1.788 1.00 0.00 C ATOM 208 C SER A 14 26.432 8.650 -2.633 1.00 0.00 C ATOM 209 O SER A 14 27.307 7.871 -2.247 1.00 0.00 O ATOM 210 CB SER A 14 24.066 7.950 -2.266 1.00 0.00 C ATOM 211 OG SER A 14 24.451 6.601 -2.035 1.00 0.00 O ATOM 0 H SER A 14 23.783 10.393 -2.214 1.00 0.00 H new ATOM 0 HA SER A 14 25.422 8.665 -0.747 1.00 0.00 H new ATOM 0 HB2 SER A 14 23.139 8.172 -1.737 1.00 0.00 H new ATOM 0 HB3 SER A 14 23.873 8.109 -3.327 1.00 0.00 H new ATOM 0 HG SER A 14 23.738 6.001 -2.339 1.00 0.00 H new ATOM 217 N ILE A 15 26.531 9.334 -3.776 1.00 0.00 N ATOM 218 CA ILE A 15 27.724 9.183 -4.608 1.00 0.00 C ATOM 219 C ILE A 15 28.979 9.604 -3.844 1.00 0.00 C ATOM 220 O ILE A 15 30.043 9.002 -4.004 1.00 0.00 O ATOM 221 CB ILE A 15 27.589 10.002 -5.902 1.00 0.00 C ATOM 222 CG1 ILE A 15 27.511 11.515 -5.590 1.00 0.00 C ATOM 223 CG2 ILE A 15 26.326 9.549 -6.646 1.00 0.00 C ATOM 224 CD1 ILE A 15 28.885 12.172 -5.768 1.00 0.00 C ATOM 0 H ILE A 15 25.825 9.976 -4.136 1.00 0.00 H new ATOM 0 HA ILE A 15 27.819 8.129 -4.871 1.00 0.00 H new ATOM 0 HB ILE A 15 28.467 9.834 -6.526 1.00 0.00 H new ATOM 0 HG12 ILE A 15 26.786 11.991 -6.249 1.00 0.00 H new ATOM 0 HG13 ILE A 15 27.160 11.664 -4.569 1.00 0.00 H new ATOM 0 HG21 ILE A 15 26.220 10.124 -7.566 1.00 0.00 H new ATOM 0 HG22 ILE A 15 26.406 8.489 -6.887 1.00 0.00 H new ATOM 0 HG23 ILE A 15 25.453 9.712 -6.014 1.00 0.00 H new ATOM 0 HD11 ILE A 15 28.811 13.236 -5.544 1.00 0.00 H new ATOM 0 HD12 ILE A 15 29.601 11.708 -5.090 1.00 0.00 H new ATOM 0 HD13 ILE A 15 29.221 12.040 -6.796 1.00 0.00 H new ATOM 236 N LEU A 16 28.852 10.619 -2.983 1.00 0.00 N ATOM 237 CA LEU A 16 29.982 11.030 -2.158 1.00 0.00 C ATOM 238 C LEU A 16 30.433 9.900 -1.239 1.00 0.00 C ATOM 239 O LEU A 16 31.631 9.706 -1.024 1.00 0.00 O ATOM 240 CB LEU A 16 29.595 12.246 -1.312 1.00 0.00 C ATOM 241 CG LEU A 16 29.146 13.392 -2.222 1.00 0.00 C ATOM 242 CD1 LEU A 16 28.654 14.558 -1.362 1.00 0.00 C ATOM 243 CD2 LEU A 16 30.321 13.862 -3.081 1.00 0.00 C ATOM 0 H LEU A 16 27.997 11.158 -2.844 1.00 0.00 H new ATOM 0 HA LEU A 16 30.807 11.288 -2.822 1.00 0.00 H new ATOM 0 HB2 LEU A 16 28.792 11.981 -0.624 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.443 12.563 -0.705 1.00 0.00 H new ATOM 0 HG LEU A 16 28.341 13.043 -2.869 1.00 0.00 H new ATOM 0 HD11 LEU A 16 28.333 15.376 -2.007 1.00 0.00 H new ATOM 0 HD12 LEU A 16 27.815 14.229 -0.749 1.00 0.00 H new ATOM 0 HD13 LEU A 16 29.463 14.901 -0.716 1.00 0.00 H new ATOM 0 HD21 LEU A 16 29.996 14.678 -3.727 1.00 0.00 H new ATOM 0 HD22 LEU A 16 31.128 14.209 -2.435 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.678 13.034 -3.694 1.00 0.00 H new ATOM 255 N LEU A 17 29.472 9.127 -0.726 1.00 0.00 N ATOM 256 CA LEU A 17 29.832 7.976 0.100 1.00 0.00 C ATOM 257 C LEU A 17 30.671 6.975 -0.690 1.00 0.00 C ATOM 258 O LEU A 17 31.589 6.359 -0.143 1.00 0.00 O ATOM 259 CB LEU A 17 28.582 7.289 0.662 1.00 0.00 C ATOM 260 CG LEU A 17 28.071 8.063 1.881 1.00 0.00 C ATOM 261 CD1 LEU A 17 27.465 9.395 1.434 1.00 0.00 C ATOM 262 CD2 LEU A 17 27.004 7.229 2.595 1.00 0.00 C ATOM 0 H LEU A 17 28.471 9.271 -0.862 1.00 0.00 H new ATOM 0 HA LEU A 17 30.429 8.345 0.934 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.806 7.242 -0.102 1.00 0.00 H new ATOM 0 HB3 LEU A 17 28.815 6.262 0.943 1.00 0.00 H new ATOM 0 HG LEU A 17 28.901 8.259 2.560 1.00 0.00 H new ATOM 0 HD11 LEU A 17 27.103 9.941 2.305 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.225 9.988 0.924 1.00 0.00 H new ATOM 0 HD13 LEU A 17 26.635 9.207 0.753 1.00 0.00 H new ATOM 0 HD21 LEU A 17 26.637 7.775 3.464 1.00 0.00 H new ATOM 0 HD22 LEU A 17 26.177 7.035 1.912 1.00 0.00 H new ATOM 0 HD23 LEU A 17 27.438 6.283 2.918 1.00 0.00 H new ATOM 274 N LEU A 18 30.381 6.838 -1.986 1.00 0.00 N ATOM 275 CA LEU A 18 31.194 5.962 -2.827 1.00 0.00 C ATOM 276 C LEU A 18 32.646 6.432 -2.862 1.00 0.00 C ATOM 277 O LEU A 18 33.575 5.619 -2.859 1.00 0.00 O ATOM 278 CB LEU A 18 30.633 5.923 -4.253 1.00 0.00 C ATOM 279 CG LEU A 18 29.169 5.472 -4.227 1.00 0.00 C ATOM 280 CD1 LEU A 18 28.592 5.530 -5.642 1.00 0.00 C ATOM 281 CD2 LEU A 18 29.080 4.034 -3.707 1.00 0.00 C ATOM 0 H LEU A 18 29.612 7.308 -2.464 1.00 0.00 H new ATOM 0 HA LEU A 18 31.161 4.960 -2.398 1.00 0.00 H new ATOM 0 HB2 LEU A 18 30.710 6.909 -4.710 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.222 5.240 -4.866 1.00 0.00 H new ATOM 0 HG LEU A 18 28.603 6.133 -3.571 1.00 0.00 H new ATOM 0 HD11 LEU A 18 27.550 5.209 -5.624 1.00 0.00 H new ATOM 0 HD12 LEU A 18 28.650 6.552 -6.017 1.00 0.00 H new ATOM 0 HD13 LEU A 18 29.163 4.870 -6.295 1.00 0.00 H new ATOM 0 HD21 LEU A 18 28.037 3.717 -3.690 1.00 0.00 H new ATOM 0 HD22 LEU A 18 29.649 3.374 -4.362 1.00 0.00 H new ATOM 0 HD23 LEU A 18 29.490 3.986 -2.698 1.00 0.00 H new ATOM 293 N LEU A 19 32.844 7.751 -2.851 1.00 0.00 N ATOM 294 CA LEU A 19 34.196 8.291 -2.716 1.00 0.00 C ATOM 295 C LEU A 19 34.836 7.851 -1.399 1.00 0.00 C ATOM 296 O LEU A 19 36.039 7.598 -1.336 1.00 0.00 O ATOM 297 CB LEU A 19 34.168 9.820 -2.788 1.00 0.00 C ATOM 298 CG LEU A 19 35.600 10.352 -2.871 1.00 0.00 C ATOM 299 CD1 LEU A 19 36.164 10.093 -4.270 1.00 0.00 C ATOM 300 CD2 LEU A 19 35.601 11.856 -2.588 1.00 0.00 C ATOM 0 H LEU A 19 32.105 8.450 -2.932 1.00 0.00 H new ATOM 0 HA LEU A 19 34.794 7.901 -3.540 1.00 0.00 H new ATOM 0 HB2 LEU A 19 33.597 10.144 -3.658 1.00 0.00 H new ATOM 0 HB3 LEU A 19 33.668 10.227 -1.909 1.00 0.00 H new ATOM 0 HG LEU A 19 36.220 9.843 -2.133 1.00 0.00 H new ATOM 0 HD11 LEU A 19 37.184 10.473 -4.327 1.00 0.00 H new ATOM 0 HD12 LEU A 19 36.164 9.021 -4.470 1.00 0.00 H new ATOM 0 HD13 LEU A 19 35.546 10.600 -5.011 1.00 0.00 H new ATOM 0 HD21 LEU A 19 36.621 12.237 -2.647 1.00 0.00 H new ATOM 0 HD22 LEU A 19 34.981 12.365 -3.325 1.00 0.00 H new ATOM 0 HD23 LEU A 19 35.202 12.039 -1.590 1.00 0.00 H new ATOM 312 N ALA A 20 34.017 7.714 -0.356 1.00 0.00 N ATOM 313 CA ALA A 20 34.513 7.224 0.925 1.00 0.00 C ATOM 314 C ALA A 20 35.079 5.814 0.786 1.00 0.00 C ATOM 315 O ALA A 20 36.092 5.476 1.401 1.00 0.00 O ATOM 316 CB ALA A 20 33.378 7.219 1.951 1.00 0.00 C ATOM 0 H ALA A 20 33.021 7.933 -0.374 1.00 0.00 H new ATOM 0 HA ALA A 20 35.310 7.887 1.260 1.00 0.00 H new ATOM 0 HB1 ALA A 20 33.753 6.852 2.907 1.00 0.00 H new ATOM 0 HB2 ALA A 20 32.996 8.232 2.076 1.00 0.00 H new ATOM 0 HB3 ALA A 20 32.575 6.569 1.603 1.00 0.00 H new ATOM 322 N CYS A 21 34.435 4.996 -0.045 1.00 0.00 N ATOM 323 CA CYS A 21 34.929 3.644 -0.273 1.00 0.00 C ATOM 324 C CYS A 21 36.331 3.687 -0.869 1.00 0.00 C ATOM 325 O CYS A 21 37.217 2.930 -0.461 1.00 0.00 O ATOM 326 CB CYS A 21 33.990 2.897 -1.223 1.00 0.00 C ATOM 327 SG CYS A 21 32.356 2.747 -0.459 1.00 0.00 S ATOM 0 H CYS A 21 33.589 5.240 -0.560 1.00 0.00 H new ATOM 0 HA CYS A 21 34.965 3.121 0.683 1.00 0.00 H new ATOM 0 HB2 CYS A 21 33.913 3.431 -2.170 1.00 0.00 H new ATOM 0 HB3 CYS A 21 34.391 1.908 -1.446 1.00 0.00 H new ATOM 0 HG CYS A 21 31.556 2.115 -1.266 1.00 0.00 H new ATOM 333 N ILE A 22 36.541 4.600 -1.818 1.00 0.00 N ATOM 334 CA ILE A 22 37.867 4.735 -2.414 1.00 0.00 C ATOM 335 C ILE A 22 38.904 5.100 -1.349 1.00 0.00 C ATOM 336 O ILE A 22 40.042 4.624 -1.397 1.00 0.00 O ATOM 337 CB ILE A 22 37.834 5.787 -3.532 1.00 0.00 C ATOM 338 CG1 ILE A 22 36.819 5.349 -4.595 1.00 0.00 C ATOM 339 CG2 ILE A 22 39.216 5.910 -4.184 1.00 0.00 C ATOM 340 CD1 ILE A 22 36.579 6.482 -5.598 1.00 0.00 C ATOM 0 H ILE A 22 35.833 5.238 -2.181 1.00 0.00 H new ATOM 0 HA ILE A 22 38.157 3.778 -2.847 1.00 0.00 H new ATOM 0 HB ILE A 22 37.551 6.751 -3.109 1.00 0.00 H new ATOM 0 HG12 ILE A 22 37.186 4.465 -5.116 1.00 0.00 H new ATOM 0 HG13 ILE A 22 35.879 5.071 -4.118 1.00 0.00 H new ATOM 0 HG21 ILE A 22 39.180 6.659 -4.975 1.00 0.00 H new ATOM 0 HG22 ILE A 22 39.947 6.210 -3.433 1.00 0.00 H new ATOM 0 HG23 ILE A 22 39.505 4.948 -4.608 1.00 0.00 H new ATOM 0 HD11 ILE A 22 35.857 6.158 -6.347 1.00 0.00 H new ATOM 0 HD12 ILE A 22 36.191 7.356 -5.074 1.00 0.00 H new ATOM 0 HD13 ILE A 22 37.518 6.740 -6.087 1.00 0.00 H new ATOM 352 N PHE A 23 38.507 5.914 -0.367 1.00 0.00 N ATOM 353 CA PHE A 23 39.416 6.222 0.735 1.00 0.00 C ATOM 354 C PHE A 23 39.808 4.961 1.500 1.00 0.00 C ATOM 355 O PHE A 23 40.943 4.842 1.969 1.00 0.00 O ATOM 356 CB PHE A 23 38.796 7.243 1.693 1.00 0.00 C ATOM 357 CG PHE A 23 38.847 8.662 1.175 1.00 0.00 C ATOM 358 CD1 PHE A 23 40.002 9.432 1.358 1.00 0.00 C ATOM 359 CD2 PHE A 23 37.740 9.211 0.518 1.00 0.00 C ATOM 360 CE1 PHE A 23 40.050 10.748 0.882 1.00 0.00 C ATOM 361 CE2 PHE A 23 37.787 10.526 0.042 1.00 0.00 C ATOM 362 CZ PHE A 23 38.941 11.295 0.225 1.00 0.00 C ATOM 0 H PHE A 23 37.591 6.359 -0.313 1.00 0.00 H new ATOM 0 HA PHE A 23 40.316 6.655 0.299 1.00 0.00 H new ATOM 0 HB2 PHE A 23 37.758 6.970 1.881 1.00 0.00 H new ATOM 0 HB3 PHE A 23 39.316 7.195 2.650 1.00 0.00 H new ATOM 0 HD1 PHE A 23 40.856 9.011 1.867 1.00 0.00 H new ATOM 0 HD2 PHE A 23 36.848 8.619 0.378 1.00 0.00 H new ATOM 0 HE1 PHE A 23 40.942 11.341 1.022 1.00 0.00 H new ATOM 0 HE2 PHE A 23 36.932 10.947 -0.467 1.00 0.00 H new ATOM 0 HZ PHE A 23 38.977 12.311 -0.140 1.00 0.00 H new ATOM 372 N LEU A 24 38.882 4.004 1.603 1.00 0.00 N ATOM 373 CA LEU A 24 39.218 2.733 2.245 1.00 0.00 C ATOM 374 C LEU A 24 40.351 2.032 1.500 1.00 0.00 C ATOM 375 O LEU A 24 41.216 1.404 2.115 1.00 0.00 O ATOM 376 CB LEU A 24 37.994 1.811 2.297 1.00 0.00 C ATOM 377 CG LEU A 24 36.822 2.523 2.983 1.00 0.00 C ATOM 378 CD1 LEU A 24 35.590 1.617 2.950 1.00 0.00 C ATOM 379 CD2 LEU A 24 37.182 2.829 4.439 1.00 0.00 C ATOM 0 H LEU A 24 37.924 4.080 1.262 1.00 0.00 H new ATOM 0 HA LEU A 24 39.543 2.951 3.262 1.00 0.00 H new ATOM 0 HB2 LEU A 24 37.709 1.516 1.287 1.00 0.00 H new ATOM 0 HB3 LEU A 24 38.241 0.897 2.838 1.00 0.00 H new ATOM 0 HG LEU A 24 36.611 3.455 2.458 1.00 0.00 H new ATOM 0 HD11 LEU A 24 34.755 2.121 3.437 1.00 0.00 H new ATOM 0 HD12 LEU A 24 35.328 1.397 1.915 1.00 0.00 H new ATOM 0 HD13 LEU A 24 35.808 0.687 3.474 1.00 0.00 H new ATOM 0 HD21 LEU A 24 36.346 3.335 4.922 1.00 0.00 H new ATOM 0 HD22 LEU A 24 37.395 1.898 4.964 1.00 0.00 H new ATOM 0 HD23 LEU A 24 38.061 3.472 4.469 1.00 0.00 H new ATOM 391 N ILE A 25 40.369 2.168 0.171 1.00 0.00 N ATOM 392 CA ILE A 25 41.478 1.613 -0.603 1.00 0.00 C ATOM 393 C ILE A 25 42.799 2.254 -0.176 1.00 0.00 C ATOM 394 O ILE A 25 43.829 1.579 -0.098 1.00 0.00 O ATOM 395 CB ILE A 25 41.250 1.837 -2.104 1.00 0.00 C ATOM 396 CG1 ILE A 25 39.905 1.231 -2.519 1.00 0.00 C ATOM 397 CG2 ILE A 25 42.364 1.154 -2.904 1.00 0.00 C ATOM 398 CD1 ILE A 25 39.598 1.608 -3.969 1.00 0.00 C ATOM 0 H ILE A 25 39.651 2.643 -0.376 1.00 0.00 H new ATOM 0 HA ILE A 25 41.527 0.541 -0.411 1.00 0.00 H new ATOM 0 HB ILE A 25 41.252 2.908 -2.305 1.00 0.00 H new ATOM 0 HG12 ILE A 25 39.935 0.147 -2.413 1.00 0.00 H new ATOM 0 HG13 ILE A 25 39.114 1.593 -1.863 1.00 0.00 H new ATOM 0 HG21 ILE A 25 42.198 1.315 -3.969 1.00 0.00 H new ATOM 0 HG22 ILE A 25 43.328 1.576 -2.619 1.00 0.00 H new ATOM 0 HG23 ILE A 25 42.359 0.084 -2.694 1.00 0.00 H new ATOM 0 HD11 ILE A 25 38.641 1.176 -4.262 1.00 0.00 H new ATOM 0 HD12 ILE A 25 39.550 2.693 -4.060 1.00 0.00 H new ATOM 0 HD13 ILE A 25 40.384 1.224 -4.619 1.00 0.00 H new ATOM 410 N LYS A 26 42.764 3.551 0.139 1.00 0.00 N ATOM 411 CA LYS A 26 43.966 4.212 0.642 1.00 0.00 C ATOM 412 C LYS A 26 44.449 3.561 1.937 1.00 0.00 C ATOM 413 O LYS A 26 45.655 3.456 2.173 1.00 0.00 O ATOM 414 CB LYS A 26 43.699 5.700 0.885 1.00 0.00 C ATOM 415 CG LYS A 26 45.013 6.403 1.235 1.00 0.00 C ATOM 416 CD LYS A 26 44.738 7.874 1.559 1.00 0.00 C ATOM 417 CE LYS A 26 46.065 8.610 1.757 1.00 0.00 C ATOM 418 NZ LYS A 26 45.810 10.076 1.847 1.00 0.00 N ATOM 0 H LYS A 26 41.941 4.148 0.058 1.00 0.00 H new ATOM 0 HA LYS A 26 44.744 4.105 -0.114 1.00 0.00 H new ATOM 0 HB2 LYS A 26 43.258 6.151 -0.004 1.00 0.00 H new ATOM 0 HB3 LYS A 26 42.981 5.824 1.695 1.00 0.00 H new ATOM 0 HG2 LYS A 26 45.483 5.914 2.088 1.00 0.00 H new ATOM 0 HG3 LYS A 26 45.711 6.328 0.401 1.00 0.00 H new ATOM 0 HD2 LYS A 26 44.171 8.336 0.751 1.00 0.00 H new ATOM 0 HD3 LYS A 26 44.129 7.951 2.460 1.00 0.00 H new ATOM 0 HE2 LYS A 26 46.556 8.259 2.664 1.00 0.00 H new ATOM 0 HE3 LYS A 26 46.739 8.397 0.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 46.711 10.577 1.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 45.359 10.404 0.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 45.182 10.270 2.653 1.00 0.00 H new ATOM 432 N ILE A 27 43.510 3.093 2.763 1.00 0.00 N ATOM 433 CA ILE A 27 43.894 2.386 3.984 1.00 0.00 C ATOM 434 C ILE A 27 44.695 1.127 3.651 1.00 0.00 C ATOM 435 O ILE A 27 45.641 0.778 4.361 1.00 0.00 O ATOM 436 CB ILE A 27 42.652 2.014 4.808 1.00 0.00 C ATOM 437 CG1 ILE A 27 41.838 3.277 5.107 1.00 0.00 C ATOM 438 CG2 ILE A 27 43.082 1.379 6.134 1.00 0.00 C ATOM 439 CD1 ILE A 27 40.518 2.889 5.777 1.00 0.00 C ATOM 0 H ILE A 27 42.505 3.187 2.614 1.00 0.00 H new ATOM 0 HA ILE A 27 44.521 3.053 4.576 1.00 0.00 H new ATOM 0 HB ILE A 27 42.047 1.307 4.240 1.00 0.00 H new ATOM 0 HG12 ILE A 27 42.406 3.943 5.757 1.00 0.00 H new ATOM 0 HG13 ILE A 27 41.643 3.823 4.184 1.00 0.00 H new ATOM 0 HG21 ILE A 27 42.198 1.117 6.715 1.00 0.00 H new ATOM 0 HG22 ILE A 27 43.665 0.480 5.935 1.00 0.00 H new ATOM 0 HG23 ILE A 27 43.689 2.088 6.697 1.00 0.00 H new ATOM 0 HD11 ILE A 27 39.940 3.788 5.989 1.00 0.00 H new ATOM 0 HD12 ILE A 27 39.949 2.240 5.111 1.00 0.00 H new ATOM 0 HD13 ILE A 27 40.724 2.362 6.708 1.00 0.00 H new ATOM 451 N LEU A 28 44.340 0.465 2.547 1.00 0.00 N ATOM 452 CA LEU A 28 45.126 -0.684 2.094 1.00 0.00 C ATOM 453 C LEU A 28 46.568 -0.279 1.795 1.00 0.00 C ATOM 454 O LEU A 28 47.495 -1.065 1.997 1.00 0.00 O ATOM 455 CB LEU A 28 44.497 -1.309 0.844 1.00 0.00 C ATOM 456 CG LEU A 28 43.036 -1.682 1.119 1.00 0.00 C ATOM 457 CD1 LEU A 28 42.400 -2.225 -0.162 1.00 0.00 C ATOM 458 CD2 LEU A 28 42.971 -2.761 2.205 1.00 0.00 C ATOM 0 H LEU A 28 43.536 0.696 1.964 1.00 0.00 H new ATOM 0 HA LEU A 28 45.130 -1.420 2.898 1.00 0.00 H new ATOM 0 HB2 LEU A 28 44.551 -0.608 0.011 1.00 0.00 H new ATOM 0 HB3 LEU A 28 45.058 -2.196 0.550 1.00 0.00 H new ATOM 0 HG LEU A 28 42.498 -0.795 1.454 1.00 0.00 H new ATOM 0 HD11 LEU A 28 41.361 -2.491 0.032 1.00 0.00 H new ATOM 0 HD12 LEU A 28 42.440 -1.462 -0.940 1.00 0.00 H new ATOM 0 HD13 LEU A 28 42.945 -3.109 -0.492 1.00 0.00 H new ATOM 0 HD21 LEU A 28 41.930 -3.022 2.396 1.00 0.00 H new ATOM 0 HD22 LEU A 28 43.512 -3.646 1.871 1.00 0.00 H new ATOM 0 HD23 LEU A 28 43.425 -2.383 3.121 1.00 0.00 H new ATOM 470 N ALA A 29 46.755 0.951 1.313 1.00 0.00 N ATOM 471 CA ALA A 29 48.097 1.500 1.146 1.00 0.00 C ATOM 472 C ALA A 29 48.816 1.632 2.488 1.00 0.00 C ATOM 473 O ALA A 29 50.023 1.399 2.588 1.00 0.00 O ATOM 474 CB ALA A 29 48.014 2.875 0.479 1.00 0.00 C ATOM 0 H ALA A 29 46.001 1.579 1.035 1.00 0.00 H new ATOM 0 HA ALA A 29 48.665 0.813 0.518 1.00 0.00 H new ATOM 0 HB1 ALA A 29 49.018 3.281 0.356 1.00 0.00 H new ATOM 0 HB2 ALA A 29 47.540 2.778 -0.498 1.00 0.00 H new ATOM 0 HB3 ALA A 29 47.425 3.547 1.103 1.00 0.00 H new ATOM 480 N ALA A 30 48.064 1.988 3.527 1.00 0.00 N ATOM 481 CA ALA A 30 48.648 2.108 4.860 1.00 0.00 C ATOM 482 C ALA A 30 49.254 0.781 5.309 1.00 0.00 C ATOM 483 O ALA A 30 50.308 0.752 5.948 1.00 0.00 O ATOM 484 CB ALA A 30 47.575 2.544 5.860 1.00 0.00 C ATOM 0 H ALA A 30 47.067 2.195 3.474 1.00 0.00 H new ATOM 0 HA ALA A 30 49.439 2.857 4.821 1.00 0.00 H new ATOM 0 HB1 ALA A 30 48.017 2.632 6.853 1.00 0.00 H new ATOM 0 HB2 ALA A 30 47.167 3.508 5.558 1.00 0.00 H new ATOM 0 HB3 ALA A 30 46.776 1.803 5.883 1.00 0.00 H new ATOM 490 N SER A 31 48.607 -0.322 4.936 1.00 0.00 N ATOM 491 CA SER A 31 49.168 -1.639 5.220 1.00 0.00 C ATOM 492 C SER A 31 50.541 -1.796 4.567 1.00 0.00 C ATOM 493 O SER A 31 51.446 -2.406 5.142 1.00 0.00 O ATOM 494 CB SER A 31 48.228 -2.729 4.704 1.00 0.00 C ATOM 495 OG SER A 31 46.930 -2.520 5.243 1.00 0.00 O ATOM 0 H SER A 31 47.712 -0.331 4.446 1.00 0.00 H new ATOM 0 HA SER A 31 49.282 -1.737 6.300 1.00 0.00 H new ATOM 0 HB2 SER A 31 48.190 -2.708 3.615 1.00 0.00 H new ATOM 0 HB3 SER A 31 48.600 -3.713 4.991 1.00 0.00 H new ATOM 0 HG SER A 31 46.323 -3.215 4.914 1.00 0.00 H new ATOM 501 N ALA A 32 50.714 -1.204 3.383 1.00 0.00 N ATOM 502 CA ALA A 32 52.008 -1.260 2.712 1.00 0.00 C ATOM 503 C ALA A 32 53.080 -0.590 3.566 1.00 0.00 C ATOM 504 O ALA A 32 54.205 -1.086 3.674 1.00 0.00 O ATOM 505 CB ALA A 32 51.923 -0.562 1.353 1.00 0.00 C ATOM 0 H ALA A 32 49.989 -0.691 2.880 1.00 0.00 H new ATOM 0 HA ALA A 32 52.277 -2.306 2.565 1.00 0.00 H new ATOM 0 HB1 ALA A 32 52.893 -0.608 0.859 1.00 0.00 H new ATOM 0 HB2 ALA A 32 51.176 -1.060 0.734 1.00 0.00 H new ATOM 0 HB3 ALA A 32 51.638 0.480 1.497 1.00 0.00 H new ATOM 511 N LEU A 33 52.722 0.529 4.198 1.00 0.00 N ATOM 512 CA LEU A 33 53.652 1.179 5.119 1.00 0.00 C ATOM 513 C LEU A 33 54.040 0.231 6.252 1.00 0.00 C ATOM 514 O LEU A 33 55.185 0.233 6.710 1.00 0.00 O ATOM 515 CB LEU A 33 53.010 2.442 5.700 1.00 0.00 C ATOM 516 CG LEU A 33 54.031 3.197 6.554 1.00 0.00 C ATOM 517 CD1 LEU A 33 55.095 3.820 5.648 1.00 0.00 C ATOM 518 CD2 LEU A 33 53.320 4.303 7.336 1.00 0.00 C ATOM 0 H LEU A 33 51.820 0.993 4.093 1.00 0.00 H new ATOM 0 HA LEU A 33 54.552 1.449 4.567 1.00 0.00 H new ATOM 0 HB2 LEU A 33 52.652 3.083 4.894 1.00 0.00 H new ATOM 0 HB3 LEU A 33 52.143 2.175 6.304 1.00 0.00 H new ATOM 0 HG LEU A 33 54.506 2.504 7.249 1.00 0.00 H new ATOM 0 HD11 LEU A 33 55.822 4.358 6.257 1.00 0.00 H new ATOM 0 HD12 LEU A 33 55.601 3.034 5.088 1.00 0.00 H new ATOM 0 HD13 LEU A 33 54.621 4.513 4.953 1.00 0.00 H new ATOM 0 HD21 LEU A 33 54.046 4.842 7.945 1.00 0.00 H new ATOM 0 HD22 LEU A 33 52.846 4.994 6.639 1.00 0.00 H new ATOM 0 HD23 LEU A 33 52.561 3.862 7.982 1.00 0.00 H new ATOM 530 N TRP A 34 53.097 -0.609 6.683 1.00 0.00 N ATOM 531 CA TRP A 34 53.421 -1.645 7.662 1.00 0.00 C ATOM 532 C TRP A 34 54.512 -2.579 7.133 1.00 0.00 C ATOM 533 O TRP A 34 55.350 -3.067 7.892 1.00 0.00 O ATOM 534 CB TRP A 34 52.167 -2.455 7.991 1.00 0.00 C ATOM 535 CG TRP A 34 52.226 -3.121 9.329 1.00 0.00 C ATOM 536 CD1 TRP A 34 52.738 -4.351 9.566 1.00 0.00 C ATOM 537 CD2 TRP A 34 51.762 -2.615 10.614 1.00 0.00 C ATOM 538 NE1 TRP A 34 52.622 -4.630 10.915 1.00 0.00 N ATOM 539 CE2 TRP A 34 52.026 -3.593 11.604 1.00 0.00 C ATOM 540 CE3 TRP A 34 51.146 -1.416 11.013 1.00 0.00 C ATOM 541 CZ2 TRP A 34 51.688 -3.385 12.944 1.00 0.00 C ATOM 542 CZ3 TRP A 34 50.806 -1.204 12.357 1.00 0.00 C ATOM 543 CH2 TRP A 34 51.076 -2.185 13.321 1.00 0.00 C ATOM 0 H TRP A 34 52.124 -0.594 6.377 1.00 0.00 H new ATOM 0 HA TRP A 34 53.792 -1.159 8.564 1.00 0.00 H new ATOM 0 HB2 TRP A 34 51.299 -1.797 7.959 1.00 0.00 H new ATOM 0 HB3 TRP A 34 52.021 -3.213 7.222 1.00 0.00 H new ATOM 0 HD1 TRP A 34 53.167 -5.007 8.823 1.00 0.00 H new ATOM 0 HE1 TRP A 34 52.939 -5.497 11.349 1.00 0.00 H new ATOM 0 HE3 TRP A 34 50.933 -0.653 10.279 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 51.898 -4.145 13.683 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 50.333 -0.279 12.651 1.00 0.00 H new ATOM 0 HH2 TRP A 34 50.812 -2.015 14.354 1.00 0.00 H new ATOM 554 N ALA A 35 54.529 -2.793 5.817 1.00 0.00 N ATOM 555 CA ALA A 35 55.614 -3.543 5.191 1.00 0.00 C ATOM 556 C ALA A 35 56.954 -2.837 5.383 1.00 0.00 C ATOM 557 O ALA A 35 57.986 -3.479 5.596 1.00 0.00 O ATOM 558 CB ALA A 35 55.334 -3.714 3.697 1.00 0.00 C ATOM 0 H ALA A 35 53.812 -2.461 5.172 1.00 0.00 H new ATOM 0 HA ALA A 35 55.669 -4.521 5.669 1.00 0.00 H new ATOM 0 HB1 ALA A 35 56.147 -4.274 3.236 1.00 0.00 H new ATOM 0 HB2 ALA A 35 54.398 -4.256 3.562 1.00 0.00 H new ATOM 0 HB3 ALA A 35 55.257 -2.734 3.227 1.00 0.00 H new ATOM 564 N ALA A 36 56.932 -1.507 5.335 1.00 0.00 N ATOM 565 CA ALA A 36 58.151 -0.741 5.567 1.00 0.00 C ATOM 566 C ALA A 36 58.708 -1.029 6.960 1.00 0.00 C ATOM 567 O ALA A 36 59.922 -1.102 7.145 1.00 0.00 O ATOM 568 CB ALA A 36 57.863 0.756 5.430 1.00 0.00 C ATOM 0 H ALA A 36 56.101 -0.948 5.142 1.00 0.00 H new ATOM 0 HA ALA A 36 58.891 -1.037 4.823 1.00 0.00 H new ATOM 0 HB1 ALA A 36 58.779 1.320 5.605 1.00 0.00 H new ATOM 0 HB2 ALA A 36 57.494 0.965 4.426 1.00 0.00 H new ATOM 0 HB3 ALA A 36 57.110 1.050 6.162 1.00 0.00 H new ATOM 574 N ALA A 37 57.816 -1.191 7.936 1.00 0.00 N ATOM 575 CA ALA A 37 58.237 -1.561 9.283 1.00 0.00 C ATOM 576 C ALA A 37 58.892 -2.941 9.317 1.00 0.00 C ATOM 577 O ALA A 37 59.854 -3.161 10.061 1.00 0.00 O ATOM 578 CB ALA A 37 57.030 -1.550 10.223 1.00 0.00 C ATOM 0 H ALA A 37 56.809 -1.073 7.820 1.00 0.00 H new ATOM 0 HA ALA A 37 58.976 -0.829 9.609 1.00 0.00 H new ATOM 0 HB1 ALA A 37 57.349 -1.827 11.228 1.00 0.00 H new ATOM 0 HB2 ALA A 37 56.594 -0.551 10.243 1.00 0.00 H new ATOM 0 HB3 ALA A 37 56.286 -2.264 9.869 1.00 0.00 H new ATOM 584 N TRP A 38 58.340 -3.870 8.534 1.00 0.00 N ATOM 585 CA TRP A 38 58.908 -5.214 8.431 1.00 0.00 C ATOM 586 C TRP A 38 60.358 -5.200 7.950 1.00 0.00 C ATOM 587 O TRP A 38 61.124 -6.109 8.270 1.00 0.00 O ATOM 588 CB TRP A 38 58.061 -6.088 7.503 1.00 0.00 C ATOM 589 CG TRP A 38 56.839 -6.641 8.166 1.00 0.00 C ATOM 590 CD1 TRP A 38 55.582 -6.173 7.998 1.00 0.00 C ATOM 591 CD2 TRP A 38 56.740 -7.755 9.100 1.00 0.00 C ATOM 592 NE1 TRP A 38 54.716 -6.928 8.767 1.00 0.00 N ATOM 593 CE2 TRP A 38 55.381 -7.915 9.465 1.00 0.00 C ATOM 594 CE3 TRP A 38 57.685 -8.631 9.660 1.00 0.00 C ATOM 595 CZ2 TRP A 38 54.977 -8.914 10.356 1.00 0.00 C ATOM 596 CZ3 TRP A 38 57.283 -9.634 10.555 1.00 0.00 C ATOM 597 CH2 TRP A 38 55.934 -9.777 10.903 1.00 0.00 C ATOM 0 H TRP A 38 57.507 -3.718 7.966 1.00 0.00 H new ATOM 0 HA TRP A 38 58.899 -5.636 9.436 1.00 0.00 H new ATOM 0 HB2 TRP A 38 57.761 -5.501 6.635 1.00 0.00 H new ATOM 0 HB3 TRP A 38 58.671 -6.913 7.134 1.00 0.00 H new ATOM 0 HD1 TRP A 38 55.300 -5.344 7.366 1.00 0.00 H new ATOM 0 HE1 TRP A 38 53.709 -6.774 8.813 1.00 0.00 H new ATOM 0 HE3 TRP A 38 58.728 -8.532 9.400 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 53.935 -9.019 10.620 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 58.019 -10.301 10.979 1.00 0.00 H new ATOM 0 HH2 TRP A 38 55.632 -10.552 11.592 1.00 0.00 H new ATOM 608 N HIS A 39 60.735 -4.179 7.180 1.00 0.00 N ATOM 609 CA HIS A 39 62.140 -3.984 6.848 1.00 0.00 C ATOM 610 C HIS A 39 62.840 -3.374 8.054 1.00 0.00 C ATOM 611 O HIS A 39 63.745 -3.974 8.634 1.00 0.00 O ATOM 612 CB HIS A 39 62.278 -3.054 5.642 1.00 0.00 C ATOM 613 CG HIS A 39 61.692 -3.621 4.378 1.00 0.00 C ATOM 614 ND1 HIS A 39 61.400 -2.829 3.278 1.00 0.00 N ATOM 615 CD2 HIS A 39 61.339 -4.900 4.022 1.00 0.00 C ATOM 616 CE1 HIS A 39 60.897 -3.630 2.323 1.00 0.00 C ATOM 617 NE2 HIS A 39 60.838 -4.903 2.724 1.00 0.00 N ATOM 0 H HIS A 39 60.099 -3.488 6.783 1.00 0.00 H new ATOM 0 HA HIS A 39 62.594 -4.942 6.594 1.00 0.00 H new ATOM 0 HB2 HIS A 39 61.789 -2.106 5.866 1.00 0.00 H new ATOM 0 HB3 HIS A 39 63.334 -2.838 5.479 1.00 0.00 H new ATOM 0 HD2 HIS A 39 61.436 -5.771 4.654 1.00 0.00 H new ATOM 0 HE1 HIS A 39 60.579 -3.286 1.350 1.00 0.00 H new ATOM 0 HE2 HIS A 39 60.499 -5.705 2.193 1.00 0.00 H new ATOM 625 N GLY A 40 62.409 -2.173 8.423 1.00 0.00 N ATOM 626 CA GLY A 40 62.736 -1.631 9.732 1.00 0.00 C ATOM 627 C GLY A 40 61.550 -0.851 10.291 1.00 0.00 C ATOM 628 O GLY A 40 61.065 0.089 9.661 1.00 0.00 O ATOM 0 H GLY A 40 61.838 -1.563 7.839 1.00 0.00 H new ATOM 0 HA2 GLY A 40 63.002 -2.440 10.412 1.00 0.00 H new ATOM 0 HA3 GLY A 40 63.606 -0.979 9.657 1.00 0.00 H new ATOM 632 N GLN A 41 61.090 -1.241 11.474 1.00 0.00 N ATOM 633 CA GLN A 41 60.140 -0.423 12.223 1.00 0.00 C ATOM 634 C GLN A 41 60.706 0.975 12.458 1.00 0.00 C ATOM 635 O GLN A 41 61.908 1.140 12.666 1.00 0.00 O ATOM 636 CB GLN A 41 59.832 -1.085 13.567 1.00 0.00 C ATOM 637 CG GLN A 41 58.727 -0.304 14.284 1.00 0.00 C ATOM 638 CD GLN A 41 58.352 -0.974 15.606 1.00 0.00 C ATOM 639 OE1 GLN A 41 58.803 -2.081 15.909 1.00 0.00 O ATOM 640 NE2 GLN A 41 57.540 -0.361 16.423 1.00 0.00 N ATOM 0 H GLN A 41 61.356 -2.112 11.934 1.00 0.00 H new ATOM 0 HA GLN A 41 59.222 -0.337 11.641 1.00 0.00 H new ATOM 0 HB2 GLN A 41 59.519 -2.118 13.412 1.00 0.00 H new ATOM 0 HB3 GLN A 41 60.730 -1.113 14.184 1.00 0.00 H new ATOM 0 HG2 GLN A 41 59.061 0.717 14.471 1.00 0.00 H new ATOM 0 HG3 GLN A 41 57.848 -0.239 13.643 1.00 0.00 H new ATOM 0 HE21 GLN A 41 57.164 0.555 16.177 1.00 0.00 H new ATOM 0 HE22 GLN A 41 57.281 -0.798 17.308 1.00 0.00 H new ATOM 649 N LYS A 42 59.835 1.978 12.422 1.00 0.00 N ATOM 650 CA LYS A 42 60.269 3.359 12.600 1.00 0.00 C ATOM 651 C LYS A 42 61.010 3.524 13.933 1.00 0.00 C ATOM 652 O LYS A 42 60.653 2.856 14.905 1.00 0.00 O ATOM 653 CB LYS A 42 59.059 4.299 12.560 1.00 0.00 C ATOM 654 CG LYS A 42 58.073 3.937 13.674 1.00 0.00 C ATOM 655 CD LYS A 42 56.700 4.532 13.357 1.00 0.00 C ATOM 656 CE LYS A 42 55.782 4.372 14.570 1.00 0.00 C ATOM 657 NZ LYS A 42 54.361 4.394 14.124 1.00 0.00 N ATOM 0 H LYS A 42 58.833 1.863 12.273 1.00 0.00 H new ATOM 0 HA LYS A 42 60.950 3.614 11.788 1.00 0.00 H new ATOM 0 HB2 LYS A 42 59.387 5.332 12.676 1.00 0.00 H new ATOM 0 HB3 LYS A 42 58.566 4.228 11.590 1.00 0.00 H new ATOM 0 HG2 LYS A 42 57.998 2.854 13.769 1.00 0.00 H new ATOM 0 HG3 LYS A 42 58.433 4.317 14.630 1.00 0.00 H new ATOM 0 HD2 LYS A 42 56.800 5.586 13.100 1.00 0.00 H new ATOM 0 HD3 LYS A 42 56.266 4.032 12.491 1.00 0.00 H new ATOM 0 HE2 LYS A 42 55.999 3.435 15.082 1.00 0.00 H new ATOM 0 HE3 LYS A 42 55.962 5.175 15.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 53.737 4.285 14.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 54.159 5.299 13.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 54.194 3.613 13.458 1.00 0.00 H new ATOM 671 N PRO A 43 62.016 4.373 14.018 1.00 0.00 N ATOM 672 CA PRO A 43 62.743 4.589 15.307 1.00 0.00 C ATOM 673 C PRO A 43 61.796 5.017 16.425 1.00 0.00 C ATOM 674 O PRO A 43 60.829 5.738 16.185 1.00 0.00 O ATOM 675 CB PRO A 43 63.758 5.696 14.999 1.00 0.00 C ATOM 676 CG PRO A 43 63.923 5.680 13.519 1.00 0.00 C ATOM 677 CD PRO A 43 62.583 5.223 12.952 1.00 0.00 C ATOM 0 HA PRO A 43 63.217 3.673 15.660 1.00 0.00 H new ATOM 0 HB2 PRO A 43 63.399 6.666 15.344 1.00 0.00 H new ATOM 0 HB3 PRO A 43 64.707 5.510 15.502 1.00 0.00 H new ATOM 0 HG2 PRO A 43 64.188 6.669 13.145 1.00 0.00 H new ATOM 0 HG3 PRO A 43 64.724 5.002 13.223 1.00 0.00 H new ATOM 0 HD2 PRO A 43 61.934 6.070 12.729 1.00 0.00 H new ATOM 0 HD3 PRO A 43 62.711 4.667 12.023 1.00 0.00 H new ATOM 685 N GLY A 44 62.071 4.560 17.643 1.00 0.00 N ATOM 686 CA GLY A 44 61.240 4.924 18.786 1.00 0.00 C ATOM 687 C GLY A 44 61.173 6.439 18.994 1.00 0.00 C ATOM 688 O GLY A 44 60.172 6.954 19.493 1.00 0.00 O ATOM 0 H GLY A 44 62.854 3.944 17.863 1.00 0.00 H new ATOM 0 HA2 GLY A 44 60.233 4.534 18.639 1.00 0.00 H new ATOM 0 HA3 GLY A 44 61.636 4.453 19.686 1.00 0.00 H new ATOM 692 N THR A 45 62.230 7.152 18.610 1.00 0.00 N ATOM 693 CA THR A 45 62.267 8.603 18.787 1.00 0.00 C ATOM 694 C THR A 45 61.105 9.309 18.081 1.00 0.00 C ATOM 695 O THR A 45 60.718 10.409 18.475 1.00 0.00 O ATOM 696 CB THR A 45 63.598 9.168 18.278 1.00 0.00 C ATOM 697 OG1 THR A 45 63.573 10.585 18.372 1.00 0.00 O ATOM 698 CG2 THR A 45 63.826 8.760 16.820 1.00 0.00 C ATOM 0 H THR A 45 63.064 6.754 18.179 1.00 0.00 H new ATOM 0 HA THR A 45 62.168 8.794 19.856 1.00 0.00 H new ATOM 0 HB THR A 45 64.409 8.769 18.888 1.00 0.00 H new ATOM 0 HG1 THR A 45 64.423 10.949 18.049 1.00 0.00 H new ATOM 0 HG21 THR A 45 64.775 9.168 16.472 1.00 0.00 H new ATOM 0 HG22 THR A 45 63.850 7.673 16.746 1.00 0.00 H new ATOM 0 HG23 THR A 45 63.016 9.148 16.203 1.00 0.00 H new ATOM 706 N HIS A 46 60.551 8.685 17.043 1.00 0.00 N ATOM 707 CA HIS A 46 59.452 9.288 16.296 1.00 0.00 C ATOM 708 C HIS A 46 58.119 8.679 16.716 1.00 0.00 C ATOM 709 O HIS A 46 57.103 9.315 16.493 1.00 0.00 O ATOM 710 CB HIS A 46 59.666 9.071 14.797 1.00 0.00 C ATOM 711 CG HIS A 46 58.648 9.770 13.938 1.00 0.00 C ATOM 712 ND1 HIS A 46 58.520 11.150 13.920 1.00 0.00 N ATOM 713 CD2 HIS A 46 57.705 9.294 13.060 1.00 0.00 C ATOM 714 CE1 HIS A 46 57.534 11.454 13.057 1.00 0.00 C ATOM 715 NE2 HIS A 46 57.002 10.360 12.505 1.00 0.00 N ATOM 716 OXT HIS A 46 58.133 7.585 17.255 1.00 0.00 O ATOM 0 H HIS A 46 60.843 7.769 16.703 1.00 0.00 H new ATOM 0 HA HIS A 46 59.431 10.356 16.511 1.00 0.00 H new ATOM 0 HB2 HIS A 46 60.661 9.422 14.526 1.00 0.00 H new ATOM 0 HB3 HIS A 46 59.636 8.002 14.585 1.00 0.00 H new ATOM 0 HD2 HIS A 46 57.535 8.252 12.834 1.00 0.00 H new ATOM 0 HE1 HIS A 46 57.211 12.461 12.837 1.00 0.00 H new ATOM 0 HE2 HIS A 46 56.244 10.315 11.824 1.00 0.00 H new TER 724 HIS A 46