USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 364 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 14 LYS NZ :NH3+ 128:sc= -0.269 (180deg=-1.35!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.0348 K(o=-0.035,f=-1.9!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 40 MET CE :methyl 154:sc= -0.258 (180deg=-1.23!) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 160:sc= -0.288 (180deg=-1.24) USER MOD Single : A 45 ASN : amide:sc= -0.139 K(o=-0.14,f=-2.2!) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot 10:sc= 0.0971 USER MOD ----------------------------------------------------------------- ATOM 15 N LYS A 14 -9.065 11.463 -3.699 1.00 0.00 N ATOM 16 CA LYS A 14 -8.231 10.295 -3.437 1.00 0.00 C ATOM 17 C LYS A 14 -6.852 10.722 -2.944 1.00 0.00 C ATOM 18 O LYS A 14 -5.900 9.941 -2.981 1.00 0.00 O ATOM 19 CB LYS A 14 -8.084 9.462 -4.712 1.00 0.00 C ATOM 20 CG LYS A 14 -9.209 9.818 -5.687 1.00 0.00 C ATOM 21 CD LYS A 14 -9.297 8.748 -6.778 1.00 0.00 C ATOM 22 CE LYS A 14 -9.782 9.386 -8.081 1.00 0.00 C ATOM 23 NZ LYS A 14 -8.803 10.419 -8.522 1.00 0.00 N1+ ATOM 0 HA LYS A 14 -8.711 9.694 -2.664 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.115 9.652 -5.173 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.120 8.400 -4.471 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.157 9.888 -5.154 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.022 10.794 -6.134 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.321 8.286 -6.928 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.981 7.957 -6.472 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.895 8.624 -8.852 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.763 9.838 -7.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.535 10.243 -9.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.234 11.362 -8.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.956 10.373 -7.921 1.00 0.00 H new ATOM 37 N GLU A 15 -6.752 11.964 -2.485 1.00 0.00 N ATOM 38 CA GLU A 15 -5.484 12.485 -1.986 1.00 0.00 C ATOM 39 C GLU A 15 -5.064 11.750 -0.719 1.00 0.00 C ATOM 40 O GLU A 15 -3.877 11.505 -0.496 1.00 0.00 O ATOM 41 CB GLU A 15 -5.612 13.981 -1.694 1.00 0.00 C ATOM 42 CG GLU A 15 -5.799 14.744 -3.007 1.00 0.00 C ATOM 43 CD GLU A 15 -6.016 16.226 -2.722 1.00 0.00 C ATOM 44 OE1 GLU A 15 -5.991 16.596 -1.559 1.00 0.00 O1- ATOM 45 OE2 GLU A 15 -6.204 16.970 -3.670 1.00 0.00 O ATOM 0 H GLU A 15 -7.528 12.625 -2.448 1.00 0.00 H new ATOM 0 HA GLU A 15 -4.723 12.329 -2.751 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.459 14.162 -1.032 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.722 14.339 -1.177 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -4.923 14.612 -3.642 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.652 14.341 -3.553 1.00 0.00 H new ATOM 52 N GLU A 16 -6.042 11.402 0.111 1.00 0.00 N ATOM 53 CA GLU A 16 -5.760 10.697 1.355 1.00 0.00 C ATOM 54 C GLU A 16 -5.189 9.312 1.069 1.00 0.00 C ATOM 55 O GLU A 16 -4.280 8.849 1.759 1.00 0.00 O ATOM 56 CB GLU A 16 -7.042 10.559 2.179 1.00 0.00 C ATOM 57 CG GLU A 16 -7.489 11.939 2.663 1.00 0.00 C ATOM 58 CD GLU A 16 -8.813 11.826 3.413 1.00 0.00 C ATOM 59 OE1 GLU A 16 -9.307 10.717 3.537 1.00 0.00 O ATOM 60 OE2 GLU A 16 -9.312 12.848 3.853 1.00 0.00 O1- ATOM 0 H GLU A 16 -7.030 11.595 -0.054 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.025 11.273 1.917 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.827 10.102 1.576 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -6.870 9.901 3.031 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -6.728 12.369 3.315 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.599 12.613 1.814 1.00 0.00 H new ATOM 67 N ALA A 17 -5.726 8.654 0.046 1.00 0.00 N ATOM 68 CA ALA A 17 -5.260 7.322 -0.323 1.00 0.00 C ATOM 69 C ALA A 17 -3.804 7.370 -0.776 1.00 0.00 C ATOM 70 O ALA A 17 -3.020 6.471 -0.472 1.00 0.00 O ATOM 71 CB ALA A 17 -6.130 6.759 -1.449 1.00 0.00 C ATOM 0 H ALA A 17 -6.479 9.018 -0.538 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.334 6.675 0.551 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.776 5.764 -1.719 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.165 6.697 -1.113 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.069 7.414 -2.318 1.00 0.00 H new ATOM 77 N LYS A 18 -3.450 8.424 -1.504 1.00 0.00 N ATOM 78 CA LYS A 18 -2.085 8.581 -1.993 1.00 0.00 C ATOM 79 C LYS A 18 -1.111 8.717 -0.828 1.00 0.00 C ATOM 80 O LYS A 18 -0.013 8.161 -0.856 1.00 0.00 O ATOM 81 CB LYS A 18 -1.991 9.816 -2.889 1.00 0.00 C ATOM 82 CG LYS A 18 -2.783 9.577 -4.175 1.00 0.00 C ATOM 83 CD LYS A 18 -2.700 10.819 -5.065 1.00 0.00 C ATOM 84 CE LYS A 18 -3.487 10.576 -6.354 1.00 0.00 C ATOM 85 NZ LYS A 18 -3.415 11.791 -7.216 1.00 0.00 N1+ ATOM 0 H LYS A 18 -4.085 9.178 -1.767 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.820 7.695 -2.569 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.382 10.688 -2.366 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.948 10.028 -3.126 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.385 8.711 -4.704 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.824 9.356 -3.938 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.102 11.684 -4.538 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.659 11.043 -5.299 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.080 9.716 -6.885 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.526 10.344 -6.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.950 11.627 -8.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.823 12.602 -6.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.422 11.993 -7.449 1.00 0.00 H new ATOM 99 N GLN A 19 -1.518 9.464 0.195 1.00 0.00 N ATOM 100 CA GLN A 19 -0.670 9.669 1.365 1.00 0.00 C ATOM 101 C GLN A 19 -0.398 8.343 2.068 1.00 0.00 C ATOM 102 O GLN A 19 0.655 8.158 2.674 1.00 0.00 O ATOM 103 CB GLN A 19 -1.348 10.635 2.338 1.00 0.00 C ATOM 104 CG GLN A 19 -1.406 12.031 1.714 1.00 0.00 C ATOM 105 CD GLN A 19 -2.142 12.983 2.647 1.00 0.00 C ATOM 106 OE1 GLN A 19 -2.505 12.609 3.763 1.00 0.00 O ATOM 107 NE2 GLN A 19 -2.369 14.212 2.263 1.00 0.00 N ATOM 0 H GLN A 19 -2.422 9.934 0.238 1.00 0.00 H new ATOM 0 HA GLN A 19 0.278 10.093 1.034 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -2.354 10.287 2.571 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -0.797 10.668 3.278 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -0.397 12.398 1.527 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -1.913 11.988 0.750 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -2.068 14.521 1.339 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -2.847 14.861 2.888 1.00 0.00 H new ATOM 116 N ALA A 20 -1.357 7.425 1.984 1.00 0.00 N ATOM 117 CA ALA A 20 -1.206 6.121 2.621 1.00 0.00 C ATOM 118 C ALA A 20 0.045 5.416 2.106 1.00 0.00 C ATOM 119 O ALA A 20 0.830 4.876 2.886 1.00 0.00 O ATOM 120 CB ALA A 20 -2.435 5.256 2.333 1.00 0.00 C ATOM 0 H ALA A 20 -2.238 7.558 1.487 1.00 0.00 H new ATOM 0 HA ALA A 20 -1.109 6.270 3.696 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.316 4.284 2.811 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.326 5.747 2.726 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.540 5.120 1.257 1.00 0.00 H new ATOM 126 N PHE A 21 0.226 5.425 0.789 1.00 0.00 N ATOM 127 CA PHE A 21 1.389 4.785 0.184 1.00 0.00 C ATOM 128 C PHE A 21 2.677 5.451 0.657 1.00 0.00 C ATOM 129 O PHE A 21 3.645 4.776 1.001 1.00 0.00 O ATOM 130 CB PHE A 21 1.296 4.871 -1.340 1.00 0.00 C ATOM 131 CG PHE A 21 0.182 3.978 -1.828 1.00 0.00 C ATOM 132 CD1 PHE A 21 0.438 2.631 -2.107 1.00 0.00 C ATOM 133 CD2 PHE A 21 -1.106 4.498 -2.004 1.00 0.00 C ATOM 134 CE1 PHE A 21 -0.595 1.802 -2.560 1.00 0.00 C ATOM 135 CE2 PHE A 21 -2.139 3.668 -2.457 1.00 0.00 C ATOM 136 CZ PHE A 21 -1.884 2.320 -2.735 1.00 0.00 C ATOM 0 H PHE A 21 -0.412 5.864 0.125 1.00 0.00 H new ATOM 0 HA PHE A 21 1.404 3.739 0.489 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.111 5.901 -1.646 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.242 4.569 -1.790 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.432 2.231 -1.973 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.303 5.538 -1.791 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -0.398 0.762 -2.775 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -3.133 4.068 -2.592 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.681 1.680 -3.084 1.00 0.00 H new ATOM 146 N LYS A 22 2.678 6.779 0.672 1.00 0.00 N ATOM 147 CA LYS A 22 3.853 7.528 1.105 1.00 0.00 C ATOM 148 C LYS A 22 4.163 7.243 2.570 1.00 0.00 C ATOM 149 O LYS A 22 5.324 7.103 2.953 1.00 0.00 O ATOM 150 CB LYS A 22 3.619 9.026 0.912 1.00 0.00 C ATOM 151 CG LYS A 22 3.547 9.344 -0.582 1.00 0.00 C ATOM 152 CD LYS A 22 3.298 10.841 -0.776 1.00 0.00 C ATOM 153 CE LYS A 22 3.231 11.159 -2.272 1.00 0.00 C ATOM 154 NZ LYS A 22 2.978 12.615 -2.459 1.00 0.00 N1+ ATOM 0 H LYS A 22 1.885 7.356 0.392 1.00 0.00 H new ATOM 0 HA LYS A 22 4.703 7.213 0.499 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.694 9.326 1.403 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.425 9.593 1.377 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.477 9.053 -1.071 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.748 8.768 -1.049 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.367 11.131 -0.290 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.096 11.417 -0.307 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.165 10.876 -2.757 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.438 10.578 -2.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.932 12.832 -3.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.076 12.871 -2.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.749 13.160 -2.023 1.00 0.00 H new ATOM 168 N GLU A 23 3.118 7.163 3.386 1.00 0.00 N ATOM 169 CA GLU A 23 3.294 6.900 4.809 1.00 0.00 C ATOM 170 C GLU A 23 3.942 5.537 5.025 1.00 0.00 C ATOM 171 O GLU A 23 4.845 5.395 5.848 1.00 0.00 O ATOM 172 CB GLU A 23 1.939 6.941 5.519 1.00 0.00 C ATOM 173 CG GLU A 23 2.143 6.771 7.027 1.00 0.00 C ATOM 174 CD GLU A 23 0.806 6.883 7.751 1.00 0.00 C ATOM 175 OE1 GLU A 23 -0.212 6.854 7.081 1.00 0.00 O1- ATOM 176 OE2 GLU A 23 0.822 6.997 8.966 1.00 0.00 O ATOM 0 H GLU A 23 2.148 7.275 3.090 1.00 0.00 H new ATOM 0 HA GLU A 23 3.945 7.669 5.224 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.438 7.887 5.314 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.293 6.150 5.138 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.598 5.802 7.234 1.00 0.00 H new ATOM 0 HG3 GLU A 23 2.831 7.531 7.397 1.00 0.00 H new ATOM 183 N LEU A 24 3.476 4.539 4.284 1.00 0.00 N ATOM 184 CA LEU A 24 4.021 3.191 4.408 1.00 0.00 C ATOM 185 C LEU A 24 5.491 3.167 4.010 1.00 0.00 C ATOM 186 O LEU A 24 6.310 2.524 4.662 1.00 0.00 O ATOM 187 CB LEU A 24 3.231 2.227 3.519 1.00 0.00 C ATOM 188 CG LEU A 24 1.820 2.045 4.089 1.00 0.00 C ATOM 189 CD1 LEU A 24 0.967 1.251 3.099 1.00 0.00 C ATOM 190 CD2 LEU A 24 1.881 1.294 5.427 1.00 0.00 C ATOM 0 H LEU A 24 2.729 4.635 3.596 1.00 0.00 H new ATOM 0 HA LEU A 24 3.936 2.879 5.449 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.176 2.615 2.502 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.740 1.265 3.466 1.00 0.00 H new ATOM 0 HG LEU A 24 1.376 3.027 4.252 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.036 1.122 3.505 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.909 1.791 2.154 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.419 0.273 2.931 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.872 1.171 5.822 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.333 0.314 5.274 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.481 1.863 6.137 1.00 0.00 H new ATOM 202 N LEU A 25 5.815 3.872 2.935 1.00 0.00 N ATOM 203 CA LEU A 25 7.190 3.929 2.456 1.00 0.00 C ATOM 204 C LEU A 25 8.088 4.611 3.480 1.00 0.00 C ATOM 205 O LEU A 25 9.232 4.208 3.683 1.00 0.00 O ATOM 206 CB LEU A 25 7.253 4.687 1.129 1.00 0.00 C ATOM 207 CG LEU A 25 6.564 3.862 0.037 1.00 0.00 C ATOM 208 CD1 LEU A 25 6.440 4.700 -1.235 1.00 0.00 C ATOM 209 CD2 LEU A 25 7.373 2.593 -0.263 1.00 0.00 C ATOM 0 H LEU A 25 5.149 4.410 2.380 1.00 0.00 H new ATOM 0 HA LEU A 25 7.543 2.909 2.305 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.766 5.657 1.229 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.291 4.878 0.856 1.00 0.00 H new ATOM 0 HG LEU A 25 5.572 3.574 0.386 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.950 4.113 -2.011 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.849 5.592 -1.027 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.433 4.994 -1.575 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.871 2.017 -1.041 1.00 0.00 H new ATOM 0 HD22 LEU A 25 8.371 2.870 -0.603 1.00 0.00 H new ATOM 0 HD23 LEU A 25 7.452 1.990 0.641 1.00 0.00 H new ATOM 221 N LYS A 26 7.562 5.652 4.116 1.00 0.00 N ATOM 222 CA LYS A 26 8.328 6.393 5.110 1.00 0.00 C ATOM 223 C LYS A 26 8.767 5.474 6.243 1.00 0.00 C ATOM 224 O LYS A 26 9.916 5.523 6.682 1.00 0.00 O ATOM 225 CB LYS A 26 7.480 7.534 5.676 1.00 0.00 C ATOM 226 CG LYS A 26 8.330 8.381 6.625 1.00 0.00 C ATOM 227 CD LYS A 26 7.501 9.559 7.142 1.00 0.00 C ATOM 228 CE LYS A 26 8.356 10.415 8.077 1.00 0.00 C ATOM 229 NZ LYS A 26 7.552 11.569 8.568 1.00 0.00 N1+ ATOM 0 H LYS A 26 6.615 6.000 3.962 1.00 0.00 H new ATOM 0 HA LYS A 26 9.215 6.803 4.627 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.096 8.153 4.865 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.617 7.131 6.206 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.677 7.773 7.460 1.00 0.00 H new ATOM 0 HG3 LYS A 26 9.217 8.747 6.107 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.144 10.161 6.306 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.621 9.193 7.670 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.704 9.816 8.919 1.00 0.00 H new ATOM 0 HE3 LYS A 26 9.242 10.772 7.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.133 12.151 9.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.241 12.144 7.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.720 11.218 9.084 1.00 0.00 H new ATOM 243 N GLU A 27 7.847 4.638 6.713 1.00 0.00 N ATOM 244 CA GLU A 27 8.154 3.712 7.798 1.00 0.00 C ATOM 245 C GLU A 27 9.543 3.109 7.611 1.00 0.00 C ATOM 246 O GLU A 27 10.108 3.151 6.518 1.00 0.00 O ATOM 247 CB GLU A 27 7.112 2.593 7.841 1.00 0.00 C ATOM 248 CG GLU A 27 5.761 3.168 8.268 1.00 0.00 C ATOM 249 CD GLU A 27 4.692 2.081 8.222 1.00 0.00 C ATOM 250 OE1 GLU A 27 5.033 0.956 7.893 1.00 0.00 O1- ATOM 251 OE2 GLU A 27 3.549 2.389 8.516 1.00 0.00 O ATOM 0 H GLU A 27 6.890 4.582 6.363 1.00 0.00 H new ATOM 0 HA GLU A 27 8.133 4.264 8.738 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.026 2.124 6.861 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.425 1.817 8.539 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.833 3.576 9.276 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.483 3.991 7.610 1.00 0.00 H new ATOM 258 N LYS A 28 10.086 2.548 8.686 1.00 0.00 N ATOM 259 CA LYS A 28 11.409 1.939 8.633 1.00 0.00 C ATOM 260 C LYS A 28 11.423 0.768 7.658 1.00 0.00 C ATOM 261 O LYS A 28 12.385 0.576 6.915 1.00 0.00 O ATOM 262 CB LYS A 28 11.817 1.451 10.025 1.00 0.00 C ATOM 263 CG LYS A 28 12.035 2.654 10.944 1.00 0.00 C ATOM 264 CD LYS A 28 12.428 2.164 12.339 1.00 0.00 C ATOM 265 CE LYS A 28 12.653 3.367 13.259 1.00 0.00 C ATOM 266 NZ LYS A 28 13.024 2.887 14.620 1.00 0.00 N1+ ATOM 0 H LYS A 28 9.633 2.503 9.599 1.00 0.00 H new ATOM 0 HA LYS A 28 12.119 2.691 8.289 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.044 0.802 10.436 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.730 0.859 9.961 1.00 0.00 H new ATOM 0 HG2 LYS A 28 12.816 3.298 10.539 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.126 3.252 11.000 1.00 0.00 H new ATOM 0 HD2 LYS A 28 11.645 1.524 12.745 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.335 1.562 12.282 1.00 0.00 H new ATOM 0 HE2 LYS A 28 13.442 4.003 12.858 1.00 0.00 H new ATOM 0 HE3 LYS A 28 11.749 3.974 13.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 13.177 3.703 15.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.257 2.297 15.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.897 2.325 14.564 1.00 0.00 H new ATOM 280 N ARG A 29 10.348 -0.013 7.664 1.00 0.00 N ATOM 281 CA ARG A 29 10.246 -1.165 6.776 1.00 0.00 C ATOM 282 C ARG A 29 10.254 -0.716 5.321 1.00 0.00 C ATOM 283 O ARG A 29 9.861 0.408 5.010 1.00 0.00 O ATOM 284 CB ARG A 29 8.955 -1.934 7.064 1.00 0.00 C ATOM 285 CG ARG A 29 9.027 -2.547 8.463 1.00 0.00 C ATOM 286 CD ARG A 29 7.696 -3.224 8.791 1.00 0.00 C ATOM 287 NE ARG A 29 7.463 -4.345 7.886 1.00 0.00 N ATOM 288 CZ ARG A 29 6.320 -5.022 7.913 1.00 0.00 C ATOM 289 NH1 ARG A 29 5.382 -4.686 8.756 1.00 0.00 N ATOM 290 NH2 ARG A 29 6.134 -6.020 7.092 1.00 0.00 N1+ ATOM 0 H ARG A 29 9.540 0.129 8.270 1.00 0.00 H new ATOM 0 HA ARG A 29 11.103 -1.815 6.953 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.097 -1.265 6.992 1.00 0.00 H new ATOM 0 HB3 ARG A 29 8.812 -2.717 6.319 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.839 -3.273 8.512 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.246 -1.774 9.200 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.703 -3.576 9.823 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.883 -2.503 8.706 1.00 0.00 H new ATOM 0 HE ARG A 29 8.189 -4.613 7.222 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.526 -3.904 9.394 1.00 0.00 H new ATOM 0 HH12 ARG A 29 4.505 -5.206 8.777 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.866 -6.279 6.431 1.00 0.00 H new ATOM 0 HH22 ARG A 29 5.257 -6.540 7.112 1.00 0.00 H new ATOM 304 N VAL A 30 10.710 -1.598 4.437 1.00 0.00 N ATOM 305 CA VAL A 30 10.769 -1.281 3.014 1.00 0.00 C ATOM 306 C VAL A 30 11.830 -0.218 2.750 1.00 0.00 C ATOM 307 O VAL A 30 11.517 0.908 2.365 1.00 0.00 O ATOM 308 CB VAL A 30 9.404 -0.785 2.528 1.00 0.00 C ATOM 309 CG1 VAL A 30 9.291 -0.993 1.018 1.00 0.00 C ATOM 310 CG2 VAL A 30 8.297 -1.570 3.235 1.00 0.00 C ATOM 0 H VAL A 30 11.042 -2.532 4.678 1.00 0.00 H new ATOM 0 HA VAL A 30 11.035 -2.186 2.468 1.00 0.00 H new ATOM 0 HB VAL A 30 9.302 0.276 2.755 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.319 -0.640 0.674 1.00 0.00 H new ATOM 0 HG12 VAL A 30 10.080 -0.435 0.514 1.00 0.00 H new ATOM 0 HG13 VAL A 30 9.394 -2.054 0.788 1.00 0.00 H new ATOM 0 HG21 VAL A 30 7.325 -1.218 2.890 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.401 -2.631 3.007 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.376 -1.421 4.312 1.00 0.00 H new ATOM 320 N PRO A 31 13.074 -0.559 2.946 1.00 0.00 N ATOM 321 CA PRO A 31 14.208 0.383 2.726 1.00 0.00 C ATOM 322 C PRO A 31 14.117 1.086 1.374 1.00 0.00 C ATOM 323 O PRO A 31 13.792 0.470 0.360 1.00 0.00 O ATOM 324 CB PRO A 31 15.441 -0.522 2.781 1.00 0.00 C ATOM 325 CG PRO A 31 15.037 -1.703 3.600 1.00 0.00 C ATOM 326 CD PRO A 31 13.531 -1.877 3.414 1.00 0.00 C ATOM 0 HA PRO A 31 14.224 1.185 3.464 1.00 0.00 H new ATOM 0 HB2 PRO A 31 15.749 -0.826 1.781 1.00 0.00 H new ATOM 0 HB3 PRO A 31 16.288 -0.004 3.231 1.00 0.00 H new ATOM 0 HG2 PRO A 31 15.572 -2.597 3.279 1.00 0.00 H new ATOM 0 HG3 PRO A 31 15.281 -1.546 4.651 1.00 0.00 H new ATOM 0 HD2 PRO A 31 13.306 -2.658 2.688 1.00 0.00 H new ATOM 0 HD3 PRO A 31 13.044 -2.160 4.347 1.00 0.00 H new ATOM 334 N SER A 32 14.399 2.386 1.375 1.00 0.00 N ATOM 335 CA SER A 32 14.343 3.173 0.151 1.00 0.00 C ATOM 336 C SER A 32 15.480 2.788 -0.789 1.00 0.00 C ATOM 337 O SER A 32 15.446 3.096 -1.980 1.00 0.00 O ATOM 338 CB SER A 32 14.432 4.664 0.480 1.00 0.00 C ATOM 339 OG SER A 32 15.650 4.921 1.166 1.00 0.00 O ATOM 0 H SER A 32 14.667 2.913 2.206 1.00 0.00 H new ATOM 0 HA SER A 32 13.394 2.968 -0.344 1.00 0.00 H new ATOM 0 HB2 SER A 32 14.385 5.254 -0.436 1.00 0.00 H new ATOM 0 HB3 SER A 32 13.584 4.964 1.096 1.00 0.00 H new ATOM 0 HG SER A 32 15.711 5.876 1.377 1.00 0.00 H new ATOM 345 N ASN A 33 16.488 2.119 -0.241 1.00 0.00 N ATOM 346 CA ASN A 33 17.634 1.699 -1.040 1.00 0.00 C ATOM 347 C ASN A 33 17.445 0.271 -1.542 1.00 0.00 C ATOM 348 O ASN A 33 18.350 -0.310 -2.142 1.00 0.00 O ATOM 349 CB ASN A 33 18.910 1.783 -0.201 1.00 0.00 C ATOM 350 CG ASN A 33 19.275 3.241 0.054 1.00 0.00 C ATOM 351 OD1 ASN A 33 18.808 4.132 -0.656 1.00 0.00 O ATOM 352 ND2 ASN A 33 20.082 3.541 1.035 1.00 0.00 N ATOM 0 H ASN A 33 16.536 1.858 0.744 1.00 0.00 H new ATOM 0 HA ASN A 33 17.718 2.364 -1.900 1.00 0.00 H new ATOM 0 HB2 ASN A 33 18.766 1.265 0.747 1.00 0.00 H new ATOM 0 HB3 ASN A 33 19.728 1.280 -0.717 1.00 0.00 H new ATOM 0 HD21 ASN A 33 20.327 4.515 1.214 1.00 0.00 H new ATOM 0 HD22 ASN A 33 20.468 2.802 1.622 1.00 0.00 H new ATOM 359 N ALA A 34 16.265 -0.287 -1.295 1.00 0.00 N ATOM 360 CA ALA A 34 15.968 -1.648 -1.730 1.00 0.00 C ATOM 361 C ALA A 34 15.577 -1.668 -3.205 1.00 0.00 C ATOM 362 O ALA A 34 16.415 -1.448 -4.080 1.00 0.00 O ATOM 363 CB ALA A 34 14.831 -2.228 -0.889 1.00 0.00 C ATOM 0 H ALA A 34 15.504 0.177 -0.800 1.00 0.00 H new ATOM 0 HA ALA A 34 16.863 -2.255 -1.597 1.00 0.00 H new ATOM 0 HB1 ALA A 34 14.615 -3.244 -1.220 1.00 0.00 H new ATOM 0 HB2 ALA A 34 15.126 -2.243 0.160 1.00 0.00 H new ATOM 0 HB3 ALA A 34 13.940 -1.611 -1.007 1.00 0.00 H new ATOM 369 N SER A 35 14.300 -1.929 -3.474 1.00 0.00 N ATOM 370 CA SER A 35 13.811 -1.972 -4.841 1.00 0.00 C ATOM 371 C SER A 35 12.312 -1.693 -4.875 1.00 0.00 C ATOM 372 O SER A 35 11.538 -2.296 -4.132 1.00 0.00 O ATOM 373 CB SER A 35 14.094 -3.344 -5.453 1.00 0.00 C ATOM 374 OG SER A 35 13.522 -3.407 -6.753 1.00 0.00 O ATOM 0 H SER A 35 13.591 -2.113 -2.764 1.00 0.00 H new ATOM 0 HA SER A 35 14.326 -1.206 -5.421 1.00 0.00 H new ATOM 0 HB2 SER A 35 15.169 -3.515 -5.508 1.00 0.00 H new ATOM 0 HB3 SER A 35 13.678 -4.129 -4.822 1.00 0.00 H new ATOM 0 HG SER A 35 13.704 -4.285 -7.148 1.00 0.00 H new ATOM 380 N TRP A 36 11.914 -0.777 -5.743 1.00 0.00 N ATOM 381 CA TRP A 36 10.505 -0.418 -5.876 1.00 0.00 C ATOM 382 C TRP A 36 9.673 -1.645 -6.238 1.00 0.00 C ATOM 383 O TRP A 36 8.552 -1.808 -5.757 1.00 0.00 O ATOM 384 CB TRP A 36 10.332 0.650 -6.959 1.00 0.00 C ATOM 385 CG TRP A 36 10.950 1.931 -6.500 1.00 0.00 C ATOM 386 CD1 TRP A 36 12.162 2.389 -6.888 1.00 0.00 C ATOM 387 CD2 TRP A 36 10.413 2.924 -5.580 1.00 0.00 C ATOM 388 NE1 TRP A 36 12.404 3.599 -6.262 1.00 0.00 N ATOM 389 CE2 TRP A 36 11.354 3.971 -5.446 1.00 0.00 C ATOM 390 CE3 TRP A 36 9.210 3.017 -4.855 1.00 0.00 C ATOM 391 CZ2 TRP A 36 11.113 5.071 -4.622 1.00 0.00 C ATOM 392 CZ3 TRP A 36 8.965 4.123 -4.025 1.00 0.00 C ATOM 393 CH2 TRP A 36 9.915 5.148 -3.909 1.00 0.00 C ATOM 0 H TRP A 36 12.542 -0.268 -6.366 1.00 0.00 H new ATOM 0 HA TRP A 36 10.161 -0.023 -4.920 1.00 0.00 H new ATOM 0 HB2 TRP A 36 10.799 0.321 -7.887 1.00 0.00 H new ATOM 0 HB3 TRP A 36 9.273 0.800 -7.171 1.00 0.00 H new ATOM 0 HD1 TRP A 36 12.831 1.892 -7.574 1.00 0.00 H new ATOM 0 HE1 TRP A 36 13.254 4.149 -6.388 1.00 0.00 H new ATOM 0 HE3 TRP A 36 8.471 2.233 -4.938 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 11.848 5.858 -4.536 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 8.039 4.185 -3.473 1.00 0.00 H new ATOM 0 HH2 TRP A 36 9.720 5.996 -3.269 1.00 0.00 H new ATOM 404 N GLU A 37 10.226 -2.501 -7.089 1.00 0.00 N ATOM 405 CA GLU A 37 9.519 -3.706 -7.507 1.00 0.00 C ATOM 406 C GLU A 37 9.239 -4.608 -6.308 1.00 0.00 C ATOM 407 O GLU A 37 8.122 -5.094 -6.134 1.00 0.00 O ATOM 408 CB GLU A 37 10.360 -4.471 -8.533 1.00 0.00 C ATOM 409 CG GLU A 37 9.571 -5.676 -9.049 1.00 0.00 C ATOM 410 CD GLU A 37 10.372 -6.403 -10.123 1.00 0.00 C ATOM 411 OE1 GLU A 37 11.329 -5.827 -10.613 1.00 0.00 O ATOM 412 OE2 GLU A 37 10.017 -7.526 -10.440 1.00 0.00 O1- ATOM 0 H GLU A 37 11.152 -2.386 -7.500 1.00 0.00 H new ATOM 0 HA GLU A 37 8.570 -3.411 -7.956 1.00 0.00 H new ATOM 0 HB2 GLU A 37 10.625 -3.815 -9.362 1.00 0.00 H new ATOM 0 HB3 GLU A 37 11.293 -4.803 -8.078 1.00 0.00 H new ATOM 0 HG2 GLU A 37 9.350 -6.356 -8.226 1.00 0.00 H new ATOM 0 HG3 GLU A 37 8.615 -5.348 -9.457 1.00 0.00 H new ATOM 419 N GLN A 38 10.258 -4.826 -5.485 1.00 0.00 N ATOM 420 CA GLN A 38 10.106 -5.669 -4.306 1.00 0.00 C ATOM 421 C GLN A 38 9.217 -4.992 -3.270 1.00 0.00 C ATOM 422 O GLN A 38 8.391 -5.639 -2.629 1.00 0.00 O ATOM 423 CB GLN A 38 11.475 -5.959 -3.690 1.00 0.00 C ATOM 424 CG GLN A 38 12.302 -6.808 -4.658 1.00 0.00 C ATOM 425 CD GLN A 38 13.692 -7.053 -4.082 1.00 0.00 C ATOM 426 OE1 GLN A 38 13.973 -6.660 -2.951 1.00 0.00 O ATOM 427 NE2 GLN A 38 14.583 -7.683 -4.798 1.00 0.00 N ATOM 0 H GLN A 38 11.191 -4.434 -5.611 1.00 0.00 H new ATOM 0 HA GLN A 38 9.639 -6.604 -4.613 1.00 0.00 H new ATOM 0 HB2 GLN A 38 11.994 -5.025 -3.475 1.00 0.00 H new ATOM 0 HB3 GLN A 38 11.355 -6.483 -2.742 1.00 0.00 H new ATOM 0 HG2 GLN A 38 11.802 -7.759 -4.839 1.00 0.00 H new ATOM 0 HG3 GLN A 38 12.382 -6.302 -5.620 1.00 0.00 H new ATOM 0 HE21 GLN A 38 14.347 -8.008 -5.736 1.00 0.00 H new ATOM 0 HE22 GLN A 38 15.515 -7.851 -4.420 1.00 0.00 H new ATOM 436 N ALA A 39 9.393 -3.685 -3.109 1.00 0.00 N ATOM 437 CA ALA A 39 8.605 -2.931 -2.141 1.00 0.00 C ATOM 438 C ALA A 39 7.118 -3.046 -2.453 1.00 0.00 C ATOM 439 O ALA A 39 6.297 -3.200 -1.549 1.00 0.00 O ATOM 440 CB ALA A 39 9.016 -1.459 -2.168 1.00 0.00 C ATOM 0 H ALA A 39 10.069 -3.129 -3.632 1.00 0.00 H new ATOM 0 HA ALA A 39 8.791 -3.345 -1.150 1.00 0.00 H new ATOM 0 HB1 ALA A 39 8.423 -0.902 -1.442 1.00 0.00 H new ATOM 0 HB2 ALA A 39 10.073 -1.372 -1.916 1.00 0.00 H new ATOM 0 HB3 ALA A 39 8.846 -1.052 -3.165 1.00 0.00 H new ATOM 446 N MET A 40 6.779 -2.974 -3.736 1.00 0.00 N ATOM 447 CA MET A 40 5.385 -3.075 -4.154 1.00 0.00 C ATOM 448 C MET A 40 4.823 -4.454 -3.818 1.00 0.00 C ATOM 449 O MET A 40 3.685 -4.583 -3.370 1.00 0.00 O ATOM 450 CB MET A 40 5.272 -2.831 -5.657 1.00 0.00 C ATOM 451 CG MET A 40 5.428 -1.337 -5.943 1.00 0.00 C ATOM 452 SD MET A 40 5.423 -1.065 -7.733 1.00 0.00 S ATOM 453 CE MET A 40 3.717 -1.585 -8.042 1.00 0.00 C ATOM 0 H MET A 40 7.444 -2.847 -4.499 1.00 0.00 H new ATOM 0 HA MET A 40 4.810 -2.320 -3.619 1.00 0.00 H new ATOM 0 HB2 MET A 40 6.039 -3.396 -6.187 1.00 0.00 H new ATOM 0 HB3 MET A 40 4.307 -3.183 -6.022 1.00 0.00 H new ATOM 0 HG2 MET A 40 4.616 -0.779 -5.477 1.00 0.00 H new ATOM 0 HG3 MET A 40 6.358 -0.968 -5.510 1.00 0.00 H new ATOM 0 HE1 MET A 40 3.343 -1.092 -8.940 1.00 0.00 H new ATOM 0 HE2 MET A 40 3.686 -2.666 -8.181 1.00 0.00 H new ATOM 0 HE3 MET A 40 3.093 -1.311 -7.191 1.00 0.00 H new ATOM 463 N LYS A 41 5.628 -5.483 -4.042 1.00 0.00 N ATOM 464 CA LYS A 41 5.206 -6.850 -3.759 1.00 0.00 C ATOM 465 C LYS A 41 5.035 -7.070 -2.258 1.00 0.00 C ATOM 466 O LYS A 41 4.148 -7.809 -1.826 1.00 0.00 O ATOM 467 CB LYS A 41 6.229 -7.842 -4.306 1.00 0.00 C ATOM 468 CG LYS A 41 6.218 -7.791 -5.835 1.00 0.00 C ATOM 469 CD LYS A 41 7.253 -8.771 -6.386 1.00 0.00 C ATOM 470 CE LYS A 41 7.239 -8.724 -7.914 1.00 0.00 C ATOM 471 NZ LYS A 41 8.257 -9.671 -8.450 1.00 0.00 N1+ ATOM 0 H LYS A 41 6.573 -5.400 -4.417 1.00 0.00 H new ATOM 0 HA LYS A 41 4.245 -7.012 -4.247 1.00 0.00 H new ATOM 0 HB2 LYS A 41 7.223 -7.601 -3.930 1.00 0.00 H new ATOM 0 HB3 LYS A 41 5.995 -8.850 -3.963 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.226 -8.044 -6.211 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.440 -6.780 -6.177 1.00 0.00 H new ATOM 0 HD2 LYS A 41 8.245 -8.516 -6.013 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.033 -9.781 -6.041 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.249 -8.988 -8.287 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.451 -7.712 -8.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.248 -9.639 -9.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 9.200 -9.400 -8.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 8.035 -10.636 -8.131 1.00 0.00 H new ATOM 485 N MET A 42 5.903 -6.446 -1.470 1.00 0.00 N ATOM 486 CA MET A 42 5.853 -6.600 -0.019 1.00 0.00 C ATOM 487 C MET A 42 4.531 -6.091 0.546 1.00 0.00 C ATOM 488 O MET A 42 3.915 -6.743 1.391 1.00 0.00 O ATOM 489 CB MET A 42 7.004 -5.825 0.622 1.00 0.00 C ATOM 490 CG MET A 42 8.311 -6.597 0.440 1.00 0.00 C ATOM 491 SD MET A 42 9.688 -5.609 1.075 1.00 0.00 S ATOM 492 CE MET A 42 9.203 -5.623 2.819 1.00 0.00 C ATOM 0 H MET A 42 6.645 -5.833 -1.807 1.00 0.00 H new ATOM 0 HA MET A 42 5.942 -7.662 0.210 1.00 0.00 H new ATOM 0 HB2 MET A 42 7.088 -4.838 0.168 1.00 0.00 H new ATOM 0 HB3 MET A 42 6.806 -5.672 1.683 1.00 0.00 H new ATOM 0 HG2 MET A 42 8.260 -7.550 0.967 1.00 0.00 H new ATOM 0 HG3 MET A 42 8.468 -6.824 -0.614 1.00 0.00 H new ATOM 0 HE1 MET A 42 10.068 -5.386 3.439 1.00 0.00 H new ATOM 0 HE2 MET A 42 8.423 -4.880 2.986 1.00 0.00 H new ATOM 0 HE3 MET A 42 8.826 -6.611 3.084 1.00 0.00 H new ATOM 502 N ILE A 43 4.098 -4.927 0.080 1.00 0.00 N ATOM 503 CA ILE A 43 2.844 -4.346 0.550 1.00 0.00 C ATOM 504 C ILE A 43 1.649 -5.118 0.003 1.00 0.00 C ATOM 505 O ILE A 43 0.601 -5.195 0.641 1.00 0.00 O ATOM 506 CB ILE A 43 2.757 -2.881 0.122 1.00 0.00 C ATOM 507 CG1 ILE A 43 2.949 -2.785 -1.390 1.00 0.00 C ATOM 508 CG2 ILE A 43 3.854 -2.077 0.822 1.00 0.00 C ATOM 509 CD1 ILE A 43 2.705 -1.348 -1.850 1.00 0.00 C ATOM 0 H ILE A 43 4.591 -4.369 -0.617 1.00 0.00 H new ATOM 0 HA ILE A 43 2.823 -4.407 1.638 1.00 0.00 H new ATOM 0 HB ILE A 43 1.781 -2.480 0.396 1.00 0.00 H new ATOM 0 HG12 ILE A 43 3.958 -3.097 -1.659 1.00 0.00 H new ATOM 0 HG13 ILE A 43 2.261 -3.461 -1.897 1.00 0.00 H new ATOM 0 HG21 ILE A 43 3.791 -1.033 0.516 1.00 0.00 H new ATOM 0 HG22 ILE A 43 3.724 -2.147 1.902 1.00 0.00 H new ATOM 0 HG23 ILE A 43 4.830 -2.477 0.547 1.00 0.00 H new ATOM 0 HD11 ILE A 43 2.843 -1.283 -2.929 1.00 0.00 H new ATOM 0 HD12 ILE A 43 1.687 -1.052 -1.596 1.00 0.00 H new ATOM 0 HD13 ILE A 43 3.411 -0.682 -1.353 1.00 0.00 H new ATOM 521 N ILE A 44 1.814 -5.691 -1.183 1.00 0.00 N ATOM 522 CA ILE A 44 0.741 -6.456 -1.807 1.00 0.00 C ATOM 523 C ILE A 44 0.413 -7.696 -0.984 1.00 0.00 C ATOM 524 O ILE A 44 -0.756 -8.036 -0.799 1.00 0.00 O ATOM 525 CB ILE A 44 1.142 -6.868 -3.222 1.00 0.00 C ATOM 526 CG1 ILE A 44 0.957 -5.679 -4.171 1.00 0.00 C ATOM 527 CG2 ILE A 44 0.265 -8.032 -3.684 1.00 0.00 C ATOM 528 CD1 ILE A 44 1.629 -5.983 -5.510 1.00 0.00 C ATOM 0 H ILE A 44 2.674 -5.641 -1.729 1.00 0.00 H new ATOM 0 HA ILE A 44 -0.146 -5.824 -1.854 1.00 0.00 H new ATOM 0 HB ILE A 44 2.187 -7.178 -3.227 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -0.105 -5.483 -4.322 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.388 -4.780 -3.732 1.00 0.00 H new ATOM 0 HG21 ILE A 44 0.552 -8.325 -4.694 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.398 -8.878 -3.009 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.781 -7.724 -3.679 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.497 -5.137 -6.184 1.00 0.00 H new ATOM 0 HD12 ILE A 44 2.693 -6.158 -5.352 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.177 -6.872 -5.950 1.00 0.00 H new ATOM 540 N ASN A 45 1.449 -8.367 -0.495 1.00 0.00 N ATOM 541 CA ASN A 45 1.253 -9.566 0.303 1.00 0.00 C ATOM 542 C ASN A 45 0.454 -9.237 1.555 1.00 0.00 C ATOM 543 O ASN A 45 -0.432 -9.998 1.957 1.00 0.00 O ATOM 544 CB ASN A 45 2.610 -10.155 0.701 1.00 0.00 C ATOM 545 CG ASN A 45 3.238 -10.871 -0.490 1.00 0.00 C ATOM 546 OD1 ASN A 45 2.544 -11.203 -1.451 1.00 0.00 O ATOM 547 ND2 ASN A 45 4.515 -11.136 -0.482 1.00 0.00 N ATOM 0 H ASN A 45 2.424 -8.103 -0.636 1.00 0.00 H new ATOM 0 HA ASN A 45 0.702 -10.296 -0.290 1.00 0.00 H new ATOM 0 HB2 ASN A 45 3.272 -9.362 1.049 1.00 0.00 H new ATOM 0 HB3 ASN A 45 2.484 -10.852 1.530 1.00 0.00 H new ATOM 0 HD21 ASN A 45 4.941 -11.619 -1.273 1.00 0.00 H new ATOM 0 HD22 ASN A 45 5.088 -10.860 0.315 1.00 0.00 H new ATOM 554 N ASP A 46 0.779 -8.100 2.174 1.00 0.00 N ATOM 555 CA ASP A 46 0.092 -7.687 3.387 1.00 0.00 C ATOM 556 C ASP A 46 -1.430 -7.833 3.212 1.00 0.00 C ATOM 557 O ASP A 46 -2.045 -7.077 2.459 1.00 0.00 O ATOM 558 CB ASP A 46 0.429 -6.240 3.728 1.00 0.00 C ATOM 559 CG ASP A 46 0.087 -5.968 5.193 1.00 0.00 C ATOM 560 OD1 ASP A 46 -0.762 -6.668 5.729 1.00 0.00 O ATOM 561 OD2 ASP A 46 0.684 -5.071 5.761 1.00 0.00 O1- ATOM 0 H ASP A 46 1.506 -7.459 1.856 1.00 0.00 H new ATOM 0 HA ASP A 46 0.425 -8.329 4.203 1.00 0.00 H new ATOM 0 HB2 ASP A 46 1.487 -6.050 3.549 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -0.130 -5.563 3.081 1.00 0.00 H new ATOM 566 N PRO A 47 -2.054 -8.780 3.877 1.00 0.00 N ATOM 567 CA PRO A 47 -3.528 -9.001 3.765 1.00 0.00 C ATOM 568 C PRO A 47 -4.324 -7.704 3.897 1.00 0.00 C ATOM 569 O PRO A 47 -5.367 -7.535 3.263 1.00 0.00 O ATOM 570 CB PRO A 47 -3.833 -9.943 4.933 1.00 0.00 C ATOM 571 CG PRO A 47 -2.564 -10.673 5.201 1.00 0.00 C ATOM 572 CD PRO A 47 -1.434 -9.751 4.793 1.00 0.00 C ATOM 0 HA PRO A 47 -3.808 -9.403 2.791 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -4.157 -9.385 5.812 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -4.637 -10.634 4.679 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -2.486 -10.937 6.256 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -2.527 -11.604 4.635 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -0.996 -9.254 5.659 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -0.632 -10.302 4.302 1.00 0.00 H new ATOM 580 N ARG A 48 -3.827 -6.790 4.721 1.00 0.00 N ATOM 581 CA ARG A 48 -4.503 -5.512 4.926 1.00 0.00 C ATOM 582 C ARG A 48 -4.583 -4.731 3.618 1.00 0.00 C ATOM 583 O ARG A 48 -5.543 -3.997 3.379 1.00 0.00 O ATOM 584 CB ARG A 48 -3.748 -4.685 5.968 1.00 0.00 C ATOM 585 CG ARG A 48 -3.909 -5.332 7.346 1.00 0.00 C ATOM 586 CD ARG A 48 -3.149 -4.510 8.387 1.00 0.00 C ATOM 587 NE ARG A 48 -1.714 -4.572 8.131 1.00 0.00 N ATOM 588 CZ ARG A 48 -0.982 -5.588 8.572 1.00 0.00 C ATOM 589 NH1 ARG A 48 -1.544 -6.554 9.247 1.00 0.00 N ATOM 590 NH2 ARG A 48 0.301 -5.623 8.331 1.00 0.00 N1+ ATOM 0 H ARG A 48 -2.966 -6.906 5.255 1.00 0.00 H new ATOM 0 HA ARG A 48 -5.515 -5.711 5.280 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -2.692 -4.624 5.704 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -4.132 -3.665 5.986 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -4.965 -5.389 7.612 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -3.530 -6.354 7.326 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -3.486 -3.474 8.359 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -3.364 -4.888 9.387 1.00 0.00 H new ATOM 0 HE ARG A 48 -1.266 -3.822 7.604 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -2.546 -6.528 9.436 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -0.981 -7.334 9.585 1.00 0.00 H new ATOM 0 HH21 ARG A 48 0.742 -4.869 7.804 1.00 0.00 H new ATOM 0 HH22 ARG A 48 0.863 -6.404 8.670 1.00 0.00 H new ATOM 604 N TYR A 49 -3.569 -4.891 2.774 1.00 0.00 N ATOM 605 CA TYR A 49 -3.536 -4.194 1.492 1.00 0.00 C ATOM 606 C TYR A 49 -4.738 -4.583 0.639 1.00 0.00 C ATOM 607 O TYR A 49 -5.356 -3.733 -0.001 1.00 0.00 O ATOM 608 CB TYR A 49 -2.245 -4.531 0.746 1.00 0.00 C ATOM 609 CG TYR A 49 -2.263 -3.877 -0.615 1.00 0.00 C ATOM 610 CD1 TYR A 49 -2.096 -2.492 -0.725 1.00 0.00 C ATOM 611 CD2 TYR A 49 -2.439 -4.655 -1.765 1.00 0.00 C ATOM 612 CE1 TYR A 49 -2.111 -1.884 -1.985 1.00 0.00 C ATOM 613 CE2 TYR A 49 -2.453 -4.048 -3.027 1.00 0.00 C ATOM 614 CZ TYR A 49 -2.288 -2.662 -3.136 1.00 0.00 C ATOM 615 OH TYR A 49 -2.304 -2.062 -4.378 1.00 0.00 O ATOM 0 H TYR A 49 -2.765 -5.492 2.952 1.00 0.00 H new ATOM 0 HA TYR A 49 -3.574 -3.121 1.682 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -1.383 -4.185 1.316 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -2.145 -5.611 0.641 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -1.956 -1.893 0.162 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -2.564 -5.724 -1.679 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -1.986 -0.815 -2.070 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -2.591 -4.648 -3.914 1.00 0.00 H new ATOM 0 HH TYR A 49 -2.435 -2.744 -5.069 1.00 0.00 H new ATOM 625 N SER A 50 -5.060 -5.872 0.630 1.00 0.00 N ATOM 626 CA SER A 50 -6.189 -6.359 -0.153 1.00 0.00 C ATOM 627 C SER A 50 -7.474 -5.647 0.262 1.00 0.00 C ATOM 628 O SER A 50 -8.275 -5.251 -0.584 1.00 0.00 O ATOM 629 CB SER A 50 -6.351 -7.867 0.053 1.00 0.00 C ATOM 630 OG SER A 50 -5.181 -8.531 -0.405 1.00 0.00 O ATOM 0 H SER A 50 -4.560 -6.592 1.151 1.00 0.00 H new ATOM 0 HA SER A 50 -5.996 -6.153 -1.206 1.00 0.00 H new ATOM 0 HB2 SER A 50 -6.518 -8.086 1.108 1.00 0.00 H new ATOM 0 HB3 SER A 50 -7.224 -8.228 -0.490 1.00 0.00 H new ATOM 0 HG SER A 50 -5.280 -9.497 -0.273 1.00 0.00 H new ATOM 636 N ALA A 51 -7.658 -5.481 1.567 1.00 0.00 N ATOM 637 CA ALA A 51 -8.846 -4.808 2.081 1.00 0.00 C ATOM 638 C ALA A 51 -8.855 -3.343 1.656 1.00 0.00 C ATOM 639 O ALA A 51 -9.910 -2.776 1.370 1.00 0.00 O ATOM 640 CB ALA A 51 -8.882 -4.901 3.607 1.00 0.00 C ATOM 0 H ALA A 51 -7.006 -5.800 2.284 1.00 0.00 H new ATOM 0 HA ALA A 51 -9.727 -5.300 1.669 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -9.772 -4.396 3.981 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -8.906 -5.949 3.907 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -7.993 -4.425 4.022 1.00 0.00 H new ATOM 646 N LEU A 52 -7.674 -2.735 1.620 1.00 0.00 N ATOM 647 CA LEU A 52 -7.557 -1.335 1.232 1.00 0.00 C ATOM 648 C LEU A 52 -8.034 -1.135 -0.203 1.00 0.00 C ATOM 649 O LEU A 52 -8.733 -0.166 -0.505 1.00 0.00 O ATOM 650 CB LEU A 52 -6.102 -0.876 1.357 1.00 0.00 C ATOM 651 CG LEU A 52 -5.990 0.593 0.944 1.00 0.00 C ATOM 652 CD1 LEU A 52 -5.105 1.338 1.944 1.00 0.00 C ATOM 653 CD2 LEU A 52 -5.366 0.687 -0.451 1.00 0.00 C ATOM 0 H LEU A 52 -6.790 -3.187 1.853 1.00 0.00 H new ATOM 0 HA LEU A 52 -8.183 -0.740 1.898 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -5.757 -1.003 2.383 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -5.460 -1.491 0.726 1.00 0.00 H new ATOM 0 HG LEU A 52 -6.984 1.041 0.930 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -5.025 2.385 1.650 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -5.546 1.273 2.939 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.112 0.888 1.957 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -5.287 1.734 -0.744 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -4.373 0.238 -0.436 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -5.994 0.156 -1.167 1.00 0.00 H new ATOM 665 N ALA A 53 -7.653 -2.053 -1.083 1.00 0.00 N ATOM 666 CA ALA A 53 -8.047 -1.965 -2.484 1.00 0.00 C ATOM 667 C ALA A 53 -9.564 -2.062 -2.620 1.00 0.00 C ATOM 668 O ALA A 53 -10.168 -1.373 -3.441 1.00 0.00 O ATOM 669 CB ALA A 53 -7.390 -3.091 -3.283 1.00 0.00 C ATOM 0 H ALA A 53 -7.075 -2.862 -0.854 1.00 0.00 H new ATOM 0 HA ALA A 53 -7.718 -1.002 -2.875 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -7.690 -3.018 -4.328 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -6.306 -3.005 -3.209 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -7.706 -4.054 -2.882 1.00 0.00 H new ATOM 675 N LYS A 54 -10.173 -2.920 -1.808 1.00 0.00 N ATOM 676 CA LYS A 54 -11.619 -3.100 -1.847 1.00 0.00 C ATOM 677 C LYS A 54 -12.330 -1.807 -1.460 1.00 0.00 C ATOM 678 O LYS A 54 -13.322 -1.423 -2.080 1.00 0.00 O ATOM 679 CB LYS A 54 -12.033 -4.216 -0.886 1.00 0.00 C ATOM 680 CG LYS A 54 -11.514 -5.557 -1.407 1.00 0.00 C ATOM 681 CD LYS A 54 -11.912 -6.672 -0.438 1.00 0.00 C ATOM 682 CE LYS A 54 -11.400 -8.014 -0.965 1.00 0.00 C ATOM 683 NZ LYS A 54 -11.780 -9.098 -0.016 1.00 0.00 N1+ ATOM 0 H LYS A 54 -9.691 -3.498 -1.119 1.00 0.00 H new ATOM 0 HA LYS A 54 -11.905 -3.370 -2.864 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -11.633 -4.021 0.109 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -13.119 -4.246 -0.792 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -11.924 -5.758 -2.397 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -10.430 -5.523 -1.512 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -11.496 -6.475 0.550 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -12.996 -6.702 -0.328 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -11.821 -8.214 -1.950 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -10.317 -7.982 -1.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -11.432 -10.010 -0.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -11.358 -8.908 0.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -12.816 -9.133 0.074 1.00 0.00 H new ATOM 697 N LEU A 55 -11.815 -1.139 -0.433 1.00 0.00 N ATOM 698 CA LEU A 55 -12.409 0.111 0.028 1.00 0.00 C ATOM 699 C LEU A 55 -13.930 0.017 0.022 1.00 0.00 C ATOM 700 O LEU A 55 -14.624 1.032 -0.039 1.00 0.00 O ATOM 701 CB LEU A 55 -11.964 1.264 -0.875 1.00 0.00 C ATOM 702 CG LEU A 55 -11.725 2.516 -0.027 1.00 0.00 C ATOM 703 CD1 LEU A 55 -10.351 2.429 0.642 1.00 0.00 C ATOM 704 CD2 LEU A 55 -11.775 3.755 -0.925 1.00 0.00 C ATOM 0 H LEU A 55 -10.994 -1.439 0.093 1.00 0.00 H new ATOM 0 HA LEU A 55 -12.073 0.296 1.048 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -11.052 0.992 -1.406 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -12.725 1.463 -1.630 1.00 0.00 H new ATOM 0 HG LEU A 55 -12.497 2.587 0.739 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -10.183 3.321 1.245 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -10.313 1.547 1.281 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -9.578 2.357 -0.123 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -11.605 4.648 -0.323 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -11.003 3.681 -1.690 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -12.753 3.820 -1.402 1.00 0.00 H new ATOM 716 N SER A 56 -14.442 -1.207 0.089 1.00 0.00 N ATOM 717 CA SER A 56 -15.884 -1.422 0.091 1.00 0.00 C ATOM 718 C SER A 56 -16.250 -2.596 0.993 1.00 0.00 C ATOM 719 O SER A 56 -16.557 -2.413 2.172 1.00 0.00 O ATOM 720 CB SER A 56 -16.373 -1.699 -1.331 1.00 0.00 C ATOM 721 OG SER A 56 -16.477 -0.470 -2.039 1.00 0.00 O ATOM 0 H SER A 56 -13.885 -2.060 0.142 1.00 0.00 H new ATOM 0 HA SER A 56 -16.365 -0.521 0.472 1.00 0.00 H new ATOM 0 HB2 SER A 56 -15.681 -2.369 -1.842 1.00 0.00 H new ATOM 0 HB3 SER A 56 -17.341 -2.200 -1.304 1.00 0.00 H new ATOM 0 HG SER A 56 -16.070 0.248 -1.510 1.00 0.00 H new