USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 358 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 Set 1.1: A 36 HIS : no HD1:sc= -0.754 K(o=-9.3,f=-14!) USER MOD Set 1.2: A 66 CYS SG : rot 168:sc= -1.95 USER MOD Set 1.3: A 69 CYS SG : rot -37:sc= -1.78! USER MOD Set 1.4: A 85 CYS SG : rot 54:sc= -4.84! USER MOD Set 2.1: A 49 CYS SG : rot 158:sc= -0.854 USER MOD Set 2.2: A 51 HIS : no HD1:sc= -1.68! K(o=-9.1!,f=-7.6) USER MOD Set 2.3: A 52 CYS SG : rot -50:sc= -1.93! USER MOD Set 2.4: A 74 HIS : no HD1:sc= -4.71! C(o=-9.1!,f=-9.4!) USER MOD Set 2.5: A 77 CYS SG : rot 119:sc= 0.0387 USER MOD Single : A 37 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0166) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -4! C(o=-4!,f=-7!) USER MOD Single : A 47 THR OG1 : rot 168:sc= 0.69 USER MOD Single : A 50 SER OG : rot 83:sc= 2.12 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 GLN : amide:sc= -0.0175 X(o=-0.017,f=-0.25) USER MOD Single : A 67 GLN : amide:sc= -0.0308 X(o=-0.031,f=-0.031) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 78 HIS : no HE2:sc= -8.5! C(o=-8.5!,f=-12!) USER MOD Single : A 82 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 35 0.683 -7.680 -8.319 1.00 0.00 N ATOM 60 CA GLY A 35 0.391 -6.648 -7.341 1.00 0.00 C ATOM 61 C GLY A 35 -0.376 -7.181 -6.147 1.00 0.00 C ATOM 62 O GLY A 35 -0.903 -8.293 -6.185 1.00 0.00 O ATOM 0 HA2 GLY A 35 1.325 -6.201 -6.999 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.187 -5.855 -7.816 1.00 0.00 H new ATOM 66 N HIS A 36 -0.438 -6.387 -5.083 1.00 0.00 N ATOM 67 CA HIS A 36 -1.146 -6.786 -3.872 1.00 0.00 C ATOM 68 C HIS A 36 -2.634 -6.975 -4.149 1.00 0.00 C ATOM 69 O HIS A 36 -3.112 -6.695 -5.249 1.00 0.00 O ATOM 70 CB HIS A 36 -0.948 -5.741 -2.773 1.00 0.00 C ATOM 71 CG HIS A 36 0.442 -5.712 -2.216 1.00 0.00 C ATOM 72 ND1 HIS A 36 0.723 -5.924 -0.883 1.00 0.00 N ATOM 73 CD2 HIS A 36 1.633 -5.496 -2.821 1.00 0.00 C ATOM 74 CE1 HIS A 36 2.028 -5.837 -0.692 1.00 0.00 C ATOM 75 NE2 HIS A 36 2.603 -5.579 -1.853 1.00 0.00 N ATOM 0 H HIS A 36 -0.007 -5.464 -5.035 1.00 0.00 H new ATOM 0 HA HIS A 36 -0.734 -7.738 -3.537 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -1.191 -4.756 -3.172 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -1.651 -5.940 -1.964 1.00 0.00 H new ATOM 0 HD2 HIS A 36 1.791 -5.296 -3.870 1.00 0.00 H new ATOM 0 HE1 HIS A 36 2.538 -5.957 0.253 1.00 0.00 H new ATOM 0 HE2 HIS A 36 3.605 -5.461 -2.005 1.00 0.00 H new ATOM 83 N LYS A 37 -3.362 -7.452 -3.145 1.00 0.00 N ATOM 84 CA LYS A 37 -4.796 -7.679 -3.280 1.00 0.00 C ATOM 85 C LYS A 37 -5.584 -6.447 -2.846 1.00 0.00 C ATOM 86 O LYS A 37 -6.061 -6.370 -1.713 1.00 0.00 O ATOM 87 CB LYS A 37 -5.222 -8.890 -2.447 1.00 0.00 C ATOM 88 CG LYS A 37 -4.903 -10.222 -3.103 1.00 0.00 C ATOM 89 CD LYS A 37 -5.880 -11.303 -2.673 1.00 0.00 C ATOM 90 CE LYS A 37 -5.418 -11.999 -1.401 1.00 0.00 C ATOM 91 NZ LYS A 37 -4.321 -12.969 -1.667 1.00 0.00 N ATOM 0 H LYS A 37 -2.982 -7.689 -2.228 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.011 -7.875 -4.330 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.728 -8.845 -1.477 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.295 -8.834 -2.261 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -4.935 -10.112 -4.187 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -3.888 -10.523 -2.843 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.864 -10.862 -2.511 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.987 -12.037 -3.472 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -5.077 -11.254 -0.682 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.260 -12.519 -0.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -4.127 -13.518 -0.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.605 -13.614 -2.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -3.463 -12.454 -1.950 1.00 0.00 H new ATOM 105 N PHE A 38 -5.720 -5.487 -3.755 1.00 0.00 N ATOM 106 CA PHE A 38 -6.451 -4.259 -3.466 1.00 0.00 C ATOM 107 C PHE A 38 -7.951 -4.461 -3.660 1.00 0.00 C ATOM 108 O PHE A 38 -8.380 -5.240 -4.512 1.00 0.00 O ATOM 109 CB PHE A 38 -5.958 -3.123 -4.364 1.00 0.00 C ATOM 110 CG PHE A 38 -4.581 -2.635 -4.013 1.00 0.00 C ATOM 111 CD1 PHE A 38 -4.392 -1.753 -2.961 1.00 0.00 C ATOM 112 CD2 PHE A 38 -3.477 -3.059 -4.734 1.00 0.00 C ATOM 113 CE1 PHE A 38 -3.127 -1.302 -2.635 1.00 0.00 C ATOM 114 CE2 PHE A 38 -2.209 -2.612 -4.412 1.00 0.00 C ATOM 115 CZ PHE A 38 -2.034 -1.732 -3.362 1.00 0.00 C ATOM 0 H PHE A 38 -5.334 -5.536 -4.698 1.00 0.00 H new ATOM 0 HA PHE A 38 -6.269 -3.994 -2.424 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -5.961 -3.462 -5.400 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.658 -2.290 -4.299 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -5.243 -1.414 -2.389 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -3.608 -3.746 -5.557 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.993 -0.614 -1.813 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.356 -2.951 -4.981 1.00 0.00 H new ATOM 0 HZ PHE A 38 -1.044 -1.381 -3.110 1.00 0.00 H new ATOM 125 N THR A 39 -8.746 -3.753 -2.863 1.00 0.00 N ATOM 126 CA THR A 39 -10.197 -3.855 -2.944 1.00 0.00 C ATOM 127 C THR A 39 -10.862 -2.528 -2.598 1.00 0.00 C ATOM 128 O THR A 39 -10.670 -1.993 -1.506 1.00 0.00 O ATOM 129 CB THR A 39 -10.738 -4.948 -2.002 1.00 0.00 C ATOM 130 OG1 THR A 39 -12.156 -5.069 -2.156 1.00 0.00 O ATOM 131 CG2 THR A 39 -10.405 -4.626 -0.553 1.00 0.00 C ATOM 0 H THR A 39 -8.408 -3.102 -2.154 1.00 0.00 H new ATOM 0 HA THR A 39 -10.437 -4.121 -3.973 1.00 0.00 H new ATOM 0 HB THR A 39 -10.263 -5.893 -2.266 1.00 0.00 H new ATOM 0 HG1 THR A 39 -12.492 -5.767 -1.555 1.00 0.00 H new ATOM 0 HG21 THR A 39 -10.797 -5.411 0.094 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.323 -4.563 -0.433 1.00 0.00 H new ATOM 0 HG23 THR A 39 -10.856 -3.672 -0.279 1.00 0.00 H new ATOM 139 N ALA A 40 -11.645 -2.001 -3.534 1.00 0.00 N ATOM 140 CA ALA A 40 -12.340 -0.737 -3.326 1.00 0.00 C ATOM 141 C ALA A 40 -13.214 -0.790 -2.077 1.00 0.00 C ATOM 142 O ALA A 40 -14.008 -1.714 -1.903 1.00 0.00 O ATOM 143 CB ALA A 40 -13.181 -0.390 -4.546 1.00 0.00 C ATOM 0 H ALA A 40 -11.814 -2.430 -4.444 1.00 0.00 H new ATOM 0 HA ALA A 40 -11.591 0.041 -3.181 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -13.695 0.556 -4.377 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -12.535 -0.301 -5.420 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -13.916 -1.176 -4.717 1.00 0.00 H new ATOM 149 N ARG A 41 -13.060 0.206 -1.211 1.00 0.00 N ATOM 150 CA ARG A 41 -13.834 0.272 0.023 1.00 0.00 C ATOM 151 C ARG A 41 -14.007 1.717 0.480 1.00 0.00 C ATOM 152 O ARG A 41 -13.080 2.522 0.393 1.00 0.00 O ATOM 153 CB ARG A 41 -13.150 -0.543 1.122 1.00 0.00 C ATOM 154 CG ARG A 41 -13.826 -0.424 2.478 1.00 0.00 C ATOM 155 CD ARG A 41 -13.183 -1.344 3.504 1.00 0.00 C ATOM 156 NE ARG A 41 -13.942 -1.390 4.751 1.00 0.00 N ATOM 157 CZ ARG A 41 -13.750 -0.548 5.760 1.00 0.00 C ATOM 158 NH1 ARG A 41 -12.828 0.400 5.670 1.00 0.00 N ATOM 159 NH2 ARG A 41 -14.481 -0.654 6.862 1.00 0.00 N ATOM 0 H ARG A 41 -12.406 0.978 -1.341 1.00 0.00 H new ATOM 0 HA ARG A 41 -14.820 -0.149 -0.173 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -13.130 -1.592 0.826 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -12.114 -0.218 1.212 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -13.768 0.607 2.826 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -14.884 -0.668 2.381 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -13.105 -2.349 3.090 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -12.168 -1.004 3.710 1.00 0.00 H new ATOM 0 HE ARG A 41 -14.659 -2.108 4.853 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -12.264 0.484 4.824 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -12.683 1.045 6.446 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -15.191 -1.383 6.935 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -14.333 -0.007 7.636 1.00 0.00 H new ATOM 173 N PHE A 42 -15.201 2.039 0.967 1.00 0.00 N ATOM 174 CA PHE A 42 -15.497 3.388 1.436 1.00 0.00 C ATOM 175 C PHE A 42 -14.761 3.684 2.740 1.00 0.00 C ATOM 176 O PHE A 42 -14.856 2.925 3.705 1.00 0.00 O ATOM 177 CB PHE A 42 -17.004 3.562 1.636 1.00 0.00 C ATOM 178 CG PHE A 42 -17.751 3.830 0.361 1.00 0.00 C ATOM 179 CD1 PHE A 42 -17.645 2.963 -0.714 1.00 0.00 C ATOM 180 CD2 PHE A 42 -18.559 4.949 0.238 1.00 0.00 C ATOM 181 CE1 PHE A 42 -18.332 3.206 -1.889 1.00 0.00 C ATOM 182 CE2 PHE A 42 -19.248 5.197 -0.933 1.00 0.00 C ATOM 183 CZ PHE A 42 -19.134 4.326 -1.999 1.00 0.00 C ATOM 0 H PHE A 42 -15.979 1.384 1.047 1.00 0.00 H new ATOM 0 HA PHE A 42 -15.155 4.093 0.678 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -17.407 2.662 2.101 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -17.178 4.385 2.329 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -17.018 2.087 -0.633 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -18.651 5.635 1.067 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -18.242 2.522 -2.720 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -19.876 6.072 -1.015 1.00 0.00 H new ATOM 0 HZ PHE A 42 -19.670 4.520 -2.916 1.00 0.00 H new ATOM 193 N PHE A 43 -14.027 4.791 2.760 1.00 0.00 N ATOM 194 CA PHE A 43 -13.274 5.187 3.944 1.00 0.00 C ATOM 195 C PHE A 43 -13.890 6.423 4.593 1.00 0.00 C ATOM 196 O PHE A 43 -13.677 7.548 4.140 1.00 0.00 O ATOM 197 CB PHE A 43 -11.814 5.464 3.577 1.00 0.00 C ATOM 198 CG PHE A 43 -10.956 4.232 3.560 1.00 0.00 C ATOM 199 CD1 PHE A 43 -10.978 3.342 4.623 1.00 0.00 C ATOM 200 CD2 PHE A 43 -10.127 3.963 2.483 1.00 0.00 C ATOM 201 CE1 PHE A 43 -10.190 2.207 4.611 1.00 0.00 C ATOM 202 CE2 PHE A 43 -9.337 2.829 2.465 1.00 0.00 C ATOM 203 CZ PHE A 43 -9.368 1.950 3.531 1.00 0.00 C ATOM 0 H PHE A 43 -13.937 5.430 1.970 1.00 0.00 H new ATOM 0 HA PHE A 43 -13.312 4.366 4.659 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -11.778 5.936 2.595 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -11.398 6.177 4.289 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -11.618 3.538 5.470 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -10.098 4.647 1.648 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -10.217 1.522 5.445 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -8.696 2.630 1.619 1.00 0.00 H new ATOM 0 HZ PHE A 43 -8.751 1.064 3.520 1.00 0.00 H new ATOM 213 N LYS A 44 -14.656 6.206 5.656 1.00 0.00 N ATOM 214 CA LYS A 44 -15.304 7.301 6.369 1.00 0.00 C ATOM 215 C LYS A 44 -14.270 8.254 6.959 1.00 0.00 C ATOM 216 O LYS A 44 -14.452 9.471 6.937 1.00 0.00 O ATOM 217 CB LYS A 44 -16.200 6.752 7.482 1.00 0.00 C ATOM 218 CG LYS A 44 -17.539 6.235 6.985 1.00 0.00 C ATOM 219 CD LYS A 44 -18.466 7.374 6.594 1.00 0.00 C ATOM 220 CE LYS A 44 -19.217 7.921 7.799 1.00 0.00 C ATOM 221 NZ LYS A 44 -20.373 7.058 8.170 1.00 0.00 N ATOM 0 H LYS A 44 -14.844 5.281 6.043 1.00 0.00 H new ATOM 0 HA LYS A 44 -15.916 7.853 5.656 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -15.676 5.945 7.994 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -16.374 7.537 8.218 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -17.382 5.582 6.127 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -18.009 5.633 7.763 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -17.887 8.173 6.131 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -19.179 7.024 5.848 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -18.536 8.000 8.646 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -19.571 8.928 7.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -20.859 7.464 8.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -21.036 7.003 7.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -20.033 6.104 8.404 1.00 0.00 H new ATOM 235 N GLN A 45 -13.185 7.693 7.482 1.00 0.00 N ATOM 236 CA GLN A 45 -12.122 8.494 8.077 1.00 0.00 C ATOM 237 C GLN A 45 -10.971 8.687 7.094 1.00 0.00 C ATOM 238 O GLN A 45 -10.831 7.956 6.113 1.00 0.00 O ATOM 239 CB GLN A 45 -11.609 7.831 9.356 1.00 0.00 C ATOM 240 CG GLN A 45 -12.338 8.285 10.611 1.00 0.00 C ATOM 241 CD GLN A 45 -12.147 9.762 10.895 1.00 0.00 C ATOM 242 OE1 GLN A 45 -12.685 10.616 10.190 1.00 0.00 O ATOM 243 NE2 GLN A 45 -11.377 10.070 11.932 1.00 0.00 N ATOM 0 H GLN A 45 -13.019 6.687 7.506 1.00 0.00 H new ATOM 0 HA GLN A 45 -12.534 9.472 8.324 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -11.708 6.750 9.260 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -10.546 8.046 9.466 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -13.402 8.074 10.505 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -11.982 7.706 11.463 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -10.951 9.329 12.489 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -11.211 11.047 12.172 1.00 0.00 H new ATOM 252 N PRO A 46 -10.128 9.696 7.360 1.00 0.00 N ATOM 253 CA PRO A 46 -8.975 10.009 6.510 1.00 0.00 C ATOM 254 C PRO A 46 -7.886 8.946 6.597 1.00 0.00 C ATOM 255 O PRO A 46 -7.283 8.744 7.651 1.00 0.00 O ATOM 256 CB PRO A 46 -8.470 11.339 7.074 1.00 0.00 C ATOM 257 CG PRO A 46 -8.926 11.347 8.492 1.00 0.00 C ATOM 258 CD PRO A 46 -10.235 10.608 8.510 1.00 0.00 C ATOM 0 HA PRO A 46 -9.246 10.053 5.455 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -7.384 11.411 7.007 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.880 12.184 6.522 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -8.195 10.862 9.140 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -9.049 12.367 8.857 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -10.376 10.063 9.443 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -11.081 11.287 8.407 1.00 0.00 H new ATOM 266 N THR A 47 -7.637 8.267 5.481 1.00 0.00 N ATOM 267 CA THR A 47 -6.621 7.224 5.431 1.00 0.00 C ATOM 268 C THR A 47 -5.260 7.800 5.059 1.00 0.00 C ATOM 269 O THR A 47 -5.160 8.938 4.602 1.00 0.00 O ATOM 270 CB THR A 47 -6.994 6.124 4.419 1.00 0.00 C ATOM 271 OG1 THR A 47 -8.371 5.761 4.574 1.00 0.00 O ATOM 272 CG2 THR A 47 -6.117 4.895 4.607 1.00 0.00 C ATOM 0 H THR A 47 -8.126 8.422 4.599 1.00 0.00 H new ATOM 0 HA THR A 47 -6.568 6.787 6.428 1.00 0.00 H new ATOM 0 HB THR A 47 -6.833 6.516 3.415 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.653 5.213 3.812 1.00 0.00 H new ATOM 0 HG21 THR A 47 -6.399 4.132 3.881 1.00 0.00 H new ATOM 0 HG22 THR A 47 -5.072 5.168 4.459 1.00 0.00 H new ATOM 0 HG23 THR A 47 -6.251 4.503 5.615 1.00 0.00 H new ATOM 280 N PHE A 48 -4.212 7.006 5.258 1.00 0.00 N ATOM 281 CA PHE A 48 -2.855 7.438 4.944 1.00 0.00 C ATOM 282 C PHE A 48 -2.229 6.534 3.886 1.00 0.00 C ATOM 283 O PHE A 48 -2.502 5.335 3.836 1.00 0.00 O ATOM 284 CB PHE A 48 -1.992 7.438 6.207 1.00 0.00 C ATOM 285 CG PHE A 48 -0.517 7.444 5.925 1.00 0.00 C ATOM 286 CD1 PHE A 48 0.128 8.615 5.561 1.00 0.00 C ATOM 287 CD2 PHE A 48 0.225 6.278 6.023 1.00 0.00 C ATOM 288 CE1 PHE A 48 1.485 8.623 5.300 1.00 0.00 C ATOM 289 CE2 PHE A 48 1.583 6.280 5.764 1.00 0.00 C ATOM 290 CZ PHE A 48 2.214 7.454 5.403 1.00 0.00 C ATOM 0 H PHE A 48 -4.277 6.061 5.635 1.00 0.00 H new ATOM 0 HA PHE A 48 -2.905 8.452 4.547 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -2.242 8.312 6.808 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -2.236 6.559 6.804 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -0.436 9.532 5.480 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.263 5.357 6.305 1.00 0.00 H new ATOM 0 HE1 PHE A 48 1.975 9.542 5.016 1.00 0.00 H new ATOM 0 HE2 PHE A 48 2.150 5.364 5.844 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.275 7.458 5.202 1.00 0.00 H new ATOM 300 N CYS A 49 -1.386 7.119 3.041 1.00 0.00 N ATOM 301 CA CYS A 49 -0.720 6.370 1.983 1.00 0.00 C ATOM 302 C CYS A 49 0.665 5.911 2.430 1.00 0.00 C ATOM 303 O CYS A 49 1.581 6.721 2.576 1.00 0.00 O ATOM 304 CB CYS A 49 -0.603 7.225 0.719 1.00 0.00 C ATOM 305 SG CYS A 49 0.011 6.319 -0.737 1.00 0.00 S ATOM 0 H CYS A 49 -1.148 8.110 3.069 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.322 5.488 1.763 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.581 7.646 0.486 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.065 8.063 0.920 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.344 6.946 -1.819 1.00 0.00 H new ATOM 310 N SER A 50 0.810 4.608 2.644 1.00 0.00 N ATOM 311 CA SER A 50 2.082 4.042 3.078 1.00 0.00 C ATOM 312 C SER A 50 3.033 3.873 1.897 1.00 0.00 C ATOM 313 O SER A 50 3.748 2.875 1.798 1.00 0.00 O ATOM 314 CB SER A 50 1.857 2.692 3.763 1.00 0.00 C ATOM 315 OG SER A 50 1.006 1.864 2.990 1.00 0.00 O ATOM 0 H SER A 50 0.063 3.924 2.524 1.00 0.00 H new ATOM 0 HA SER A 50 2.534 4.732 3.790 1.00 0.00 H new ATOM 0 HB2 SER A 50 2.814 2.194 3.915 1.00 0.00 H new ATOM 0 HB3 SER A 50 1.419 2.849 4.749 1.00 0.00 H new ATOM 0 HG SER A 50 1.532 1.408 2.300 1.00 0.00 H new ATOM 321 N HIS A 51 3.035 4.855 1.002 1.00 0.00 N ATOM 322 CA HIS A 51 3.897 4.817 -0.174 1.00 0.00 C ATOM 323 C HIS A 51 4.581 6.164 -0.390 1.00 0.00 C ATOM 324 O HIS A 51 5.805 6.240 -0.503 1.00 0.00 O ATOM 325 CB HIS A 51 3.088 4.438 -1.414 1.00 0.00 C ATOM 326 CG HIS A 51 3.857 4.564 -2.693 1.00 0.00 C ATOM 327 ND1 HIS A 51 4.158 3.487 -3.500 1.00 0.00 N ATOM 328 CD2 HIS A 51 4.386 5.649 -3.305 1.00 0.00 C ATOM 329 CE1 HIS A 51 4.841 3.904 -4.551 1.00 0.00 C ATOM 330 NE2 HIS A 51 4.992 5.213 -4.457 1.00 0.00 N ATOM 0 H HIS A 51 2.449 5.687 1.068 1.00 0.00 H new ATOM 0 HA HIS A 51 4.665 4.062 -0.006 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.738 3.411 -1.310 1.00 0.00 H new ATOM 0 HB3 HIS A 51 2.203 5.072 -1.468 1.00 0.00 H new ATOM 0 HD2 HIS A 51 4.340 6.669 -2.952 1.00 0.00 H new ATOM 0 HE1 HIS A 51 5.213 3.281 -5.351 1.00 0.00 H new ATOM 0 HE2 HIS A 51 5.480 5.804 -5.131 1.00 0.00 H new ATOM 338 N CYS A 52 3.783 7.224 -0.448 1.00 0.00 N ATOM 339 CA CYS A 52 4.310 8.568 -0.653 1.00 0.00 C ATOM 340 C CYS A 52 4.110 9.426 0.594 1.00 0.00 C ATOM 341 O CYS A 52 4.074 10.655 0.517 1.00 0.00 O ATOM 342 CB CYS A 52 3.629 9.228 -1.853 1.00 0.00 C ATOM 343 SG CYS A 52 1.821 9.380 -1.693 1.00 0.00 S ATOM 0 H CYS A 52 2.768 7.179 -0.356 1.00 0.00 H new ATOM 0 HA CYS A 52 5.379 8.486 -0.850 1.00 0.00 H new ATOM 0 HB2 CYS A 52 4.055 10.221 -1.998 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.856 8.650 -2.749 1.00 0.00 H new ATOM 0 HG CYS A 52 1.317 8.230 -1.354 1.00 0.00 H new ATOM 348 N THR A 53 3.981 8.770 1.743 1.00 0.00 N ATOM 349 CA THR A 53 3.785 9.470 3.006 1.00 0.00 C ATOM 350 C THR A 53 2.935 10.721 2.814 1.00 0.00 C ATOM 351 O THR A 53 3.309 11.810 3.249 1.00 0.00 O ATOM 352 CB THR A 53 5.130 9.870 3.641 1.00 0.00 C ATOM 353 OG1 THR A 53 5.998 8.733 3.706 1.00 0.00 O ATOM 354 CG2 THR A 53 4.921 10.436 5.038 1.00 0.00 C ATOM 0 H THR A 53 4.009 7.754 1.825 1.00 0.00 H new ATOM 0 HA THR A 53 3.268 8.781 3.673 1.00 0.00 H new ATOM 0 HB THR A 53 5.587 10.640 3.019 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.852 8.996 4.109 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.884 10.712 5.467 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.283 11.318 4.982 1.00 0.00 H new ATOM 0 HG23 THR A 53 4.445 9.684 5.668 1.00 0.00 H new ATOM 362 N ASP A 54 1.789 10.557 2.161 1.00 0.00 N ATOM 363 CA ASP A 54 0.884 11.674 1.913 1.00 0.00 C ATOM 364 C ASP A 54 -0.544 11.314 2.311 1.00 0.00 C ATOM 365 O ASP A 54 -0.882 10.139 2.454 1.00 0.00 O ATOM 366 CB ASP A 54 0.930 12.078 0.439 1.00 0.00 C ATOM 367 CG ASP A 54 -0.146 13.083 0.080 1.00 0.00 C ATOM 368 OD1 ASP A 54 -0.261 14.107 0.787 1.00 0.00 O ATOM 369 OD2 ASP A 54 -0.873 12.847 -0.907 1.00 0.00 O ATOM 0 H ASP A 54 1.465 9.662 1.794 1.00 0.00 H new ATOM 0 HA ASP A 54 1.210 12.517 2.522 1.00 0.00 H new ATOM 0 HB2 ASP A 54 1.908 12.501 0.212 1.00 0.00 H new ATOM 0 HB3 ASP A 54 0.815 11.190 -0.182 1.00 0.00 H new ATOM 374 N PHE A 55 -1.377 12.334 2.490 1.00 0.00 N ATOM 375 CA PHE A 55 -2.769 12.125 2.873 1.00 0.00 C ATOM 376 C PHE A 55 -3.592 11.633 1.686 1.00 0.00 C ATOM 377 O PHE A 55 -3.310 11.975 0.537 1.00 0.00 O ATOM 378 CB PHE A 55 -3.368 13.422 3.422 1.00 0.00 C ATOM 379 CG PHE A 55 -3.634 14.454 2.364 1.00 0.00 C ATOM 380 CD1 PHE A 55 -4.713 14.322 1.504 1.00 0.00 C ATOM 381 CD2 PHE A 55 -2.806 15.556 2.229 1.00 0.00 C ATOM 382 CE1 PHE A 55 -4.960 15.271 0.530 1.00 0.00 C ATOM 383 CE2 PHE A 55 -3.049 16.508 1.257 1.00 0.00 C ATOM 384 CZ PHE A 55 -4.127 16.365 0.406 1.00 0.00 C ATOM 0 H PHE A 55 -1.113 13.313 2.376 1.00 0.00 H new ATOM 0 HA PHE A 55 -2.796 11.362 3.651 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -4.301 13.193 3.937 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -2.689 13.841 4.164 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -5.368 13.468 1.596 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -1.961 15.673 2.891 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -5.804 15.157 -0.134 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -2.396 17.363 1.163 1.00 0.00 H new ATOM 0 HZ PHE A 55 -4.318 17.107 -0.355 1.00 0.00 H new ATOM 394 N ILE A 56 -4.610 10.829 1.973 1.00 0.00 N ATOM 395 CA ILE A 56 -5.475 10.291 0.930 1.00 0.00 C ATOM 396 C ILE A 56 -6.779 11.076 0.837 1.00 0.00 C ATOM 397 O ILE A 56 -7.308 11.293 -0.253 1.00 0.00 O ATOM 398 CB ILE A 56 -5.800 8.806 1.179 1.00 0.00 C ATOM 399 CG1 ILE A 56 -4.517 7.972 1.164 1.00 0.00 C ATOM 400 CG2 ILE A 56 -6.782 8.297 0.136 1.00 0.00 C ATOM 401 CD1 ILE A 56 -4.642 6.659 1.905 1.00 0.00 C ATOM 0 H ILE A 56 -4.856 10.536 2.918 1.00 0.00 H new ATOM 0 HA ILE A 56 -4.931 10.383 -0.010 1.00 0.00 H new ATOM 0 HB ILE A 56 -6.262 8.709 2.161 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -4.236 7.771 0.130 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -3.709 8.555 1.607 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -7.002 7.246 0.325 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -7.704 8.876 0.191 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -6.345 8.403 -0.857 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -3.696 6.120 1.853 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.893 6.852 2.948 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -5.428 6.057 1.448 1.00 0.00 H new ATOM 509 N GLY A 63 -8.845 5.059 -2.097 1.00 0.00 N ATOM 510 CA GLY A 63 -8.110 4.354 -1.063 1.00 0.00 C ATOM 511 C GLY A 63 -8.337 2.856 -1.107 1.00 0.00 C ATOM 512 O GLY A 63 -9.423 2.376 -0.780 1.00 0.00 O ATOM 0 HA2 GLY A 63 -7.045 4.560 -1.174 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -8.408 4.735 -0.086 1.00 0.00 H new ATOM 516 N LEU A 64 -7.312 2.116 -1.514 1.00 0.00 N ATOM 517 CA LEU A 64 -7.405 0.663 -1.602 1.00 0.00 C ATOM 518 C LEU A 64 -6.497 -0.004 -0.573 1.00 0.00 C ATOM 519 O LEU A 64 -5.273 0.076 -0.668 1.00 0.00 O ATOM 520 CB LEU A 64 -7.032 0.193 -3.009 1.00 0.00 C ATOM 521 CG LEU A 64 -7.723 0.918 -4.164 1.00 0.00 C ATOM 522 CD1 LEU A 64 -7.032 0.602 -5.482 1.00 0.00 C ATOM 523 CD2 LEU A 64 -9.195 0.538 -4.228 1.00 0.00 C ATOM 0 H LEU A 64 -6.407 2.498 -1.788 1.00 0.00 H new ATOM 0 HA LEU A 64 -8.435 0.376 -1.391 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -5.954 0.300 -3.132 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -7.258 -0.870 -3.087 1.00 0.00 H new ATOM 0 HG LEU A 64 -7.652 1.991 -3.988 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -7.537 1.127 -6.293 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -5.992 0.924 -5.434 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -7.071 -0.472 -5.665 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -9.671 1.064 -5.056 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -9.287 -0.537 -4.380 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -9.683 0.815 -3.294 1.00 0.00 H new ATOM 535 N GLN A 65 -7.107 -0.663 0.407 1.00 0.00 N ATOM 536 CA GLN A 65 -6.353 -1.345 1.452 1.00 0.00 C ATOM 537 C GLN A 65 -6.190 -2.826 1.127 1.00 0.00 C ATOM 538 O GLN A 65 -7.171 -3.534 0.900 1.00 0.00 O ATOM 539 CB GLN A 65 -7.051 -1.181 2.803 1.00 0.00 C ATOM 540 CG GLN A 65 -6.249 -1.730 3.973 1.00 0.00 C ATOM 541 CD GLN A 65 -6.560 -1.021 5.277 1.00 0.00 C ATOM 542 OE1 GLN A 65 -7.683 -0.568 5.498 1.00 0.00 O ATOM 543 NE2 GLN A 65 -5.564 -0.922 6.149 1.00 0.00 N ATOM 0 H GLN A 65 -8.120 -0.739 0.499 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.363 -0.892 1.505 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -7.250 -0.123 2.974 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -8.017 -1.685 2.767 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -6.457 -2.794 4.084 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -5.185 -1.634 3.756 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -4.649 -1.312 5.924 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -5.714 -0.456 7.044 1.00 0.00 H new ATOM 552 N CYS A 66 -4.944 -3.288 1.106 1.00 0.00 N ATOM 553 CA CYS A 66 -4.651 -4.685 0.808 1.00 0.00 C ATOM 554 C CYS A 66 -5.216 -5.602 1.889 1.00 0.00 C ATOM 555 O CYS A 66 -5.013 -5.371 3.081 1.00 0.00 O ATOM 556 CB CYS A 66 -3.141 -4.896 0.684 1.00 0.00 C ATOM 557 SG CYS A 66 -2.656 -6.620 0.354 1.00 0.00 S ATOM 0 H CYS A 66 -4.121 -2.715 1.292 1.00 0.00 H new ATOM 0 HA CYS A 66 -5.126 -4.935 -0.141 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -2.761 -4.263 -0.118 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -2.662 -4.565 1.605 1.00 0.00 H new ATOM 0 HG CYS A 66 -1.404 -6.660 0.006 1.00 0.00 H new ATOM 562 N GLN A 67 -5.925 -6.643 1.464 1.00 0.00 N ATOM 563 CA GLN A 67 -6.520 -7.594 2.395 1.00 0.00 C ATOM 564 C GLN A 67 -5.493 -8.626 2.848 1.00 0.00 C ATOM 565 O GLN A 67 -5.839 -9.766 3.161 1.00 0.00 O ATOM 566 CB GLN A 67 -7.714 -8.296 1.748 1.00 0.00 C ATOM 567 CG GLN A 67 -8.753 -7.337 1.188 1.00 0.00 C ATOM 568 CD GLN A 67 -10.135 -7.955 1.109 1.00 0.00 C ATOM 569 OE1 GLN A 67 -11.060 -7.525 1.800 1.00 0.00 O ATOM 570 NE2 GLN A 67 -10.283 -8.968 0.264 1.00 0.00 N ATOM 0 H GLN A 67 -6.101 -6.849 0.481 1.00 0.00 H new ATOM 0 HA GLN A 67 -6.864 -7.041 3.269 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -7.355 -8.939 0.945 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -8.189 -8.942 2.486 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -8.793 -6.445 1.813 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -8.446 -7.015 0.193 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -9.489 -9.291 -0.289 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -11.191 -9.423 0.167 1.00 0.00 H new ATOM 579 N VAL A 68 -4.227 -8.220 2.881 1.00 0.00 N ATOM 580 CA VAL A 68 -3.149 -9.110 3.296 1.00 0.00 C ATOM 581 C VAL A 68 -2.238 -8.432 4.313 1.00 0.00 C ATOM 582 O VAL A 68 -2.061 -8.922 5.429 1.00 0.00 O ATOM 583 CB VAL A 68 -2.305 -9.570 2.093 1.00 0.00 C ATOM 584 CG1 VAL A 68 -1.289 -10.617 2.521 1.00 0.00 C ATOM 585 CG2 VAL A 68 -3.202 -10.106 0.988 1.00 0.00 C ATOM 0 H VAL A 68 -3.923 -7.280 2.625 1.00 0.00 H new ATOM 0 HA VAL A 68 -3.617 -9.981 3.755 1.00 0.00 H new ATOM 0 HB VAL A 68 -1.761 -8.710 1.703 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -0.702 -10.929 1.657 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -0.626 -10.194 3.276 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -1.809 -11.480 2.938 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -2.589 -10.427 0.145 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -3.775 -10.954 1.364 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -3.886 -9.322 0.662 1.00 0.00 H new ATOM 595 N CYS A 69 -1.661 -7.301 3.920 1.00 0.00 N ATOM 596 CA CYS A 69 -0.767 -6.554 4.796 1.00 0.00 C ATOM 597 C CYS A 69 -1.370 -5.201 5.163 1.00 0.00 C ATOM 598 O CYS A 69 -0.653 -4.267 5.523 1.00 0.00 O ATOM 599 CB CYS A 69 0.592 -6.353 4.122 1.00 0.00 C ATOM 600 SG CYS A 69 0.488 -5.737 2.410 1.00 0.00 S ATOM 0 H CYS A 69 -1.797 -6.882 3.000 1.00 0.00 H new ATOM 0 HA CYS A 69 -0.630 -7.131 5.710 1.00 0.00 H new ATOM 0 HB2 CYS A 69 1.179 -5.651 4.714 1.00 0.00 H new ATOM 0 HB3 CYS A 69 1.130 -7.301 4.124 1.00 0.00 H new ATOM 0 HG CYS A 69 -0.530 -6.282 1.814 1.00 0.00 H new ATOM 605 N SER A 70 -2.693 -5.103 5.068 1.00 0.00 N ATOM 606 CA SER A 70 -3.392 -3.864 5.386 1.00 0.00 C ATOM 607 C SER A 70 -2.684 -2.665 4.764 1.00 0.00 C ATOM 608 O SER A 70 -2.684 -1.569 5.325 1.00 0.00 O ATOM 609 CB SER A 70 -3.489 -3.683 6.902 1.00 0.00 C ATOM 610 OG SER A 70 -4.177 -4.767 7.503 1.00 0.00 O ATOM 0 H SER A 70 -3.301 -5.867 4.773 1.00 0.00 H new ATOM 0 HA SER A 70 -4.397 -3.926 4.969 1.00 0.00 H new ATOM 0 HB2 SER A 70 -2.488 -3.603 7.326 1.00 0.00 H new ATOM 0 HB3 SER A 70 -4.006 -2.750 7.128 1.00 0.00 H new ATOM 0 HG SER A 70 -4.224 -4.628 8.472 1.00 0.00 H new ATOM 616 N PHE A 71 -2.081 -2.881 3.599 1.00 0.00 N ATOM 617 CA PHE A 71 -1.368 -1.819 2.899 1.00 0.00 C ATOM 618 C PHE A 71 -2.328 -0.976 2.067 1.00 0.00 C ATOM 619 O PHE A 71 -2.779 -1.397 1.001 1.00 0.00 O ATOM 620 CB PHE A 71 -0.281 -2.413 2.000 1.00 0.00 C ATOM 621 CG PHE A 71 0.763 -1.417 1.584 1.00 0.00 C ATOM 622 CD1 PHE A 71 1.867 -1.176 2.384 1.00 0.00 C ATOM 623 CD2 PHE A 71 0.640 -0.722 0.391 1.00 0.00 C ATOM 624 CE1 PHE A 71 2.829 -0.259 2.004 1.00 0.00 C ATOM 625 CE2 PHE A 71 1.599 0.196 0.005 1.00 0.00 C ATOM 626 CZ PHE A 71 2.695 0.427 0.813 1.00 0.00 C ATOM 0 H PHE A 71 -2.072 -3.782 3.120 1.00 0.00 H new ATOM 0 HA PHE A 71 -0.902 -1.175 3.645 1.00 0.00 H new ATOM 0 HB2 PHE A 71 0.203 -3.237 2.524 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -0.747 -2.833 1.109 1.00 0.00 H new ATOM 0 HD1 PHE A 71 1.978 -1.711 3.316 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -0.215 -0.900 -0.244 1.00 0.00 H new ATOM 0 HE1 PHE A 71 3.685 -0.079 2.638 1.00 0.00 H new ATOM 0 HE2 PHE A 71 1.491 0.732 -0.927 1.00 0.00 H new ATOM 0 HZ PHE A 71 3.446 1.143 0.514 1.00 0.00 H new ATOM 636 N VAL A 72 -2.639 0.218 2.561 1.00 0.00 N ATOM 637 CA VAL A 72 -3.546 1.122 1.864 1.00 0.00 C ATOM 638 C VAL A 72 -2.787 2.287 1.237 1.00 0.00 C ATOM 639 O VAL A 72 -1.996 2.956 1.902 1.00 0.00 O ATOM 640 CB VAL A 72 -4.624 1.678 2.813 1.00 0.00 C ATOM 641 CG1 VAL A 72 -3.985 2.258 4.065 1.00 0.00 C ATOM 642 CG2 VAL A 72 -5.471 2.723 2.103 1.00 0.00 C ATOM 0 H VAL A 72 -2.276 0.582 3.442 1.00 0.00 H new ATOM 0 HA VAL A 72 -4.029 0.541 1.078 1.00 0.00 H new ATOM 0 HB VAL A 72 -5.277 0.858 3.114 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -4.762 2.646 4.724 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -3.426 1.478 4.583 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -3.308 3.066 3.787 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -6.228 3.105 2.788 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -4.834 3.543 1.771 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -5.959 2.271 1.240 1.00 0.00 H new ATOM 652 N VAL A 73 -3.033 2.524 -0.047 1.00 0.00 N ATOM 653 CA VAL A 73 -2.374 3.609 -0.764 1.00 0.00 C ATOM 654 C VAL A 73 -3.275 4.172 -1.857 1.00 0.00 C ATOM 655 O VAL A 73 -4.210 3.511 -2.308 1.00 0.00 O ATOM 656 CB VAL A 73 -1.050 3.140 -1.397 1.00 0.00 C ATOM 657 CG1 VAL A 73 -0.094 2.638 -0.326 1.00 0.00 C ATOM 658 CG2 VAL A 73 -1.310 2.063 -2.440 1.00 0.00 C ATOM 0 H VAL A 73 -3.684 1.979 -0.612 1.00 0.00 H new ATOM 0 HA VAL A 73 -2.163 4.390 -0.033 1.00 0.00 H new ATOM 0 HB VAL A 73 -0.584 3.990 -1.895 1.00 0.00 H new ATOM 0 HG11 VAL A 73 0.835 2.311 -0.792 1.00 0.00 H new ATOM 0 HG12 VAL A 73 0.117 3.442 0.379 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -0.548 1.801 0.204 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -0.364 1.744 -2.877 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -1.798 1.210 -1.968 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -1.954 2.463 -3.223 1.00 0.00 H new ATOM 668 N HIS A 74 -2.988 5.400 -2.278 1.00 0.00 N ATOM 669 CA HIS A 74 -3.773 6.054 -3.320 1.00 0.00 C ATOM 670 C HIS A 74 -4.012 5.109 -4.494 1.00 0.00 C ATOM 671 O HIS A 74 -3.198 4.227 -4.769 1.00 0.00 O ATOM 672 CB HIS A 74 -3.063 7.319 -3.804 1.00 0.00 C ATOM 673 CG HIS A 74 -2.713 8.269 -2.700 1.00 0.00 C ATOM 674 ND1 HIS A 74 -1.433 8.736 -2.487 1.00 0.00 N ATOM 675 CD2 HIS A 74 -3.484 8.841 -1.746 1.00 0.00 C ATOM 676 CE1 HIS A 74 -1.432 9.553 -1.449 1.00 0.00 C ATOM 677 NE2 HIS A 74 -2.665 9.634 -0.981 1.00 0.00 N ATOM 0 H HIS A 74 -2.218 5.962 -1.914 1.00 0.00 H new ATOM 0 HA HIS A 74 -4.739 6.328 -2.895 1.00 0.00 H new ATOM 0 HB2 HIS A 74 -2.152 7.035 -4.331 1.00 0.00 H new ATOM 0 HB3 HIS A 74 -3.701 7.831 -4.524 1.00 0.00 H new ATOM 0 HD2 HIS A 74 -4.546 8.700 -1.611 1.00 0.00 H new ATOM 0 HE1 HIS A 74 -0.570 10.067 -1.051 1.00 0.00 H new ATOM 0 HE2 HIS A 74 -2.960 10.194 -0.182 1.00 0.00 H new ATOM 685 N ARG A 75 -5.133 5.299 -5.182 1.00 0.00 N ATOM 686 CA ARG A 75 -5.479 4.463 -6.325 1.00 0.00 C ATOM 687 C ARG A 75 -4.378 4.502 -7.380 1.00 0.00 C ATOM 688 O ARG A 75 -4.268 3.599 -8.210 1.00 0.00 O ATOM 689 CB ARG A 75 -6.803 4.923 -6.937 1.00 0.00 C ATOM 690 CG ARG A 75 -8.026 4.457 -6.164 1.00 0.00 C ATOM 691 CD ARG A 75 -8.584 3.161 -6.731 1.00 0.00 C ATOM 692 NE ARG A 75 -9.179 3.353 -8.051 1.00 0.00 N ATOM 693 CZ ARG A 75 -10.191 2.627 -8.514 1.00 0.00 C ATOM 694 NH1 ARG A 75 -10.718 1.667 -7.767 1.00 0.00 N ATOM 695 NH2 ARG A 75 -10.677 2.862 -9.725 1.00 0.00 N ATOM 0 H ARG A 75 -5.817 6.025 -4.968 1.00 0.00 H new ATOM 0 HA ARG A 75 -5.586 3.437 -5.974 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -6.810 6.012 -6.990 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -6.868 4.554 -7.960 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -7.762 4.313 -5.116 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -8.794 5.230 -6.196 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -7.786 2.421 -6.797 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -9.335 2.761 -6.050 1.00 0.00 H new ATOM 0 HE ARG A 75 -8.797 4.085 -8.650 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -10.347 1.484 -6.835 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -11.495 1.111 -8.125 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -10.274 3.600 -10.302 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -11.454 2.304 -10.080 1.00 0.00 H new ATOM 709 N ARG A 76 -3.565 5.552 -7.342 1.00 0.00 N ATOM 710 CA ARG A 76 -2.474 5.709 -8.296 1.00 0.00 C ATOM 711 C ARG A 76 -1.211 5.012 -7.797 1.00 0.00 C ATOM 712 O ARG A 76 -0.537 4.310 -8.552 1.00 0.00 O ATOM 713 CB ARG A 76 -2.188 7.193 -8.537 1.00 0.00 C ATOM 714 CG ARG A 76 -3.432 8.066 -8.499 1.00 0.00 C ATOM 715 CD ARG A 76 -4.066 8.193 -9.875 1.00 0.00 C ATOM 716 NE ARG A 76 -5.292 8.986 -9.843 1.00 0.00 N ATOM 717 CZ ARG A 76 -5.711 9.733 -10.858 1.00 0.00 C ATOM 718 NH1 ARG A 76 -5.007 9.788 -11.980 1.00 0.00 N ATOM 719 NH2 ARG A 76 -6.837 10.426 -10.752 1.00 0.00 N ATOM 0 H ARG A 76 -3.641 6.307 -6.661 1.00 0.00 H new ATOM 0 HA ARG A 76 -2.777 5.247 -9.235 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -1.484 7.546 -7.784 1.00 0.00 H new ATOM 0 HB3 ARG A 76 -1.703 7.308 -9.506 1.00 0.00 H new ATOM 0 HG2 ARG A 76 -4.155 7.641 -7.802 1.00 0.00 H new ATOM 0 HG3 ARG A 76 -3.172 9.056 -8.124 1.00 0.00 H new ATOM 0 HD2 ARG A 76 -3.355 8.653 -10.561 1.00 0.00 H new ATOM 0 HD3 ARG A 76 -4.287 7.200 -10.265 1.00 0.00 H new ATOM 0 HE ARG A 76 -5.858 8.965 -8.994 1.00 0.00 H new ATOM 0 HH11 ARG A 76 -4.141 9.256 -12.065 1.00 0.00 H new ATOM 0 HH12 ARG A 76 -5.331 10.363 -12.758 1.00 0.00 H new ATOM 0 HH21 ARG A 76 -7.382 10.385 -9.891 1.00 0.00 H new ATOM 0 HH22 ARG A 76 -7.158 11.000 -11.532 1.00 0.00 H new ATOM 733 N CYS A 77 -0.896 5.211 -6.521 1.00 0.00 N ATOM 734 CA CYS A 77 0.285 4.603 -5.921 1.00 0.00 C ATOM 735 C CYS A 77 0.205 3.080 -5.985 1.00 0.00 C ATOM 736 O CYS A 77 1.223 2.399 -6.114 1.00 0.00 O ATOM 737 CB CYS A 77 0.434 5.056 -4.467 1.00 0.00 C ATOM 738 SG CYS A 77 1.157 6.717 -4.277 1.00 0.00 S ATOM 0 H CYS A 77 -1.443 5.789 -5.883 1.00 0.00 H new ATOM 0 HA CYS A 77 1.158 4.928 -6.487 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -0.546 5.041 -3.991 1.00 0.00 H new ATOM 0 HB3 CYS A 77 1.057 4.337 -3.936 1.00 0.00 H new ATOM 0 HG CYS A 77 0.305 7.496 -3.679 1.00 0.00 H new ATOM 743 N HIS A 78 -1.011 2.552 -5.895 1.00 0.00 N ATOM 744 CA HIS A 78 -1.225 1.110 -5.944 1.00 0.00 C ATOM 745 C HIS A 78 -0.288 0.457 -6.955 1.00 0.00 C ATOM 746 O HIS A 78 0.686 -0.195 -6.581 1.00 0.00 O ATOM 747 CB HIS A 78 -2.678 0.800 -6.302 1.00 0.00 C ATOM 748 CG HIS A 78 -2.854 -0.503 -7.019 1.00 0.00 C ATOM 749 ND1 HIS A 78 -1.986 -1.565 -6.873 1.00 0.00 N ATOM 750 CD2 HIS A 78 -3.806 -0.914 -7.889 1.00 0.00 C ATOM 751 CE1 HIS A 78 -2.395 -2.571 -7.625 1.00 0.00 C ATOM 752 NE2 HIS A 78 -3.498 -2.202 -8.251 1.00 0.00 N ATOM 0 H HIS A 78 -1.864 3.101 -5.788 1.00 0.00 H new ATOM 0 HA HIS A 78 -1.008 0.701 -4.957 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -3.273 0.786 -5.389 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -3.069 1.604 -6.925 1.00 0.00 H new ATOM 0 HD1 HIS A 78 -1.158 -1.572 -6.278 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -4.651 -0.336 -8.234 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -1.910 -3.532 -7.713 1.00 0.00 H new ATOM 760 N GLU A 79 -0.592 0.635 -8.237 1.00 0.00 N ATOM 761 CA GLU A 79 0.222 0.060 -9.302 1.00 0.00 C ATOM 762 C GLU A 79 1.706 0.308 -9.045 1.00 0.00 C ATOM 763 O GLU A 79 2.531 -0.594 -9.191 1.00 0.00 O ATOM 764 CB GLU A 79 -0.178 0.650 -10.655 1.00 0.00 C ATOM 765 CG GLU A 79 0.155 2.126 -10.799 1.00 0.00 C ATOM 766 CD GLU A 79 -0.715 2.823 -11.826 1.00 0.00 C ATOM 767 OE1 GLU A 79 -1.786 2.277 -12.165 1.00 0.00 O ATOM 768 OE2 GLU A 79 -0.325 3.914 -12.292 1.00 0.00 O ATOM 0 H GLU A 79 -1.395 1.172 -8.563 1.00 0.00 H new ATOM 0 HA GLU A 79 0.048 -1.016 -9.318 1.00 0.00 H new ATOM 0 HB2 GLU A 79 0.324 0.094 -11.447 1.00 0.00 H new ATOM 0 HB3 GLU A 79 -1.250 0.512 -10.799 1.00 0.00 H new ATOM 0 HG2 GLU A 79 0.035 2.617 -9.833 1.00 0.00 H new ATOM 0 HG3 GLU A 79 1.202 2.232 -11.083 1.00 0.00 H new ATOM 775 N PHE A 80 2.037 1.536 -8.664 1.00 0.00 N ATOM 776 CA PHE A 80 3.421 1.904 -8.388 1.00 0.00 C ATOM 777 C PHE A 80 4.028 0.987 -7.331 1.00 0.00 C ATOM 778 O PHE A 80 5.198 0.613 -7.414 1.00 0.00 O ATOM 779 CB PHE A 80 3.502 3.360 -7.924 1.00 0.00 C ATOM 780 CG PHE A 80 3.455 4.352 -9.051 1.00 0.00 C ATOM 781 CD1 PHE A 80 4.445 4.367 -10.020 1.00 0.00 C ATOM 782 CD2 PHE A 80 2.421 5.270 -9.140 1.00 0.00 C ATOM 783 CE1 PHE A 80 4.405 5.279 -11.058 1.00 0.00 C ATOM 784 CE2 PHE A 80 2.376 6.184 -10.176 1.00 0.00 C ATOM 785 CZ PHE A 80 3.369 6.189 -11.136 1.00 0.00 C ATOM 0 H PHE A 80 1.366 2.294 -8.539 1.00 0.00 H new ATOM 0 HA PHE A 80 3.990 1.792 -9.311 1.00 0.00 H new ATOM 0 HB2 PHE A 80 2.678 3.561 -7.239 1.00 0.00 H new ATOM 0 HB3 PHE A 80 4.425 3.503 -7.363 1.00 0.00 H new ATOM 0 HD1 PHE A 80 5.258 3.658 -9.964 1.00 0.00 H new ATOM 0 HD2 PHE A 80 1.642 5.271 -8.392 1.00 0.00 H new ATOM 0 HE1 PHE A 80 5.183 5.280 -11.807 1.00 0.00 H new ATOM 0 HE2 PHE A 80 1.564 6.894 -10.235 1.00 0.00 H new ATOM 0 HZ PHE A 80 3.335 6.903 -11.946 1.00 0.00 H new ATOM 795 N VAL A 81 3.224 0.629 -6.335 1.00 0.00 N ATOM 796 CA VAL A 81 3.679 -0.245 -5.260 1.00 0.00 C ATOM 797 C VAL A 81 4.625 -1.318 -5.788 1.00 0.00 C ATOM 798 O VAL A 81 4.280 -2.073 -6.697 1.00 0.00 O ATOM 799 CB VAL A 81 2.495 -0.925 -4.549 1.00 0.00 C ATOM 800 CG1 VAL A 81 2.994 -1.927 -3.519 1.00 0.00 C ATOM 801 CG2 VAL A 81 1.594 0.115 -3.900 1.00 0.00 C ATOM 0 H VAL A 81 2.253 0.931 -6.250 1.00 0.00 H new ATOM 0 HA VAL A 81 4.209 0.384 -4.545 1.00 0.00 H new ATOM 0 HB VAL A 81 1.910 -1.466 -5.293 1.00 0.00 H new ATOM 0 HG11 VAL A 81 2.143 -2.397 -3.027 1.00 0.00 H new ATOM 0 HG12 VAL A 81 3.594 -2.690 -4.015 1.00 0.00 H new ATOM 0 HG13 VAL A 81 3.604 -1.412 -2.776 1.00 0.00 H new ATOM 0 HG21 VAL A 81 0.762 -0.384 -3.402 1.00 0.00 H new ATOM 0 HG22 VAL A 81 2.166 0.686 -3.168 1.00 0.00 H new ATOM 0 HG23 VAL A 81 1.208 0.789 -4.664 1.00 0.00 H new ATOM 811 N THR A 82 5.821 -1.380 -5.211 1.00 0.00 N ATOM 812 CA THR A 82 6.818 -2.360 -5.624 1.00 0.00 C ATOM 813 C THR A 82 7.025 -3.420 -4.548 1.00 0.00 C ATOM 814 O THR A 82 7.229 -4.596 -4.851 1.00 0.00 O ATOM 815 CB THR A 82 8.170 -1.690 -5.935 1.00 0.00 C ATOM 816 OG1 THR A 82 9.136 -2.682 -6.300 1.00 0.00 O ATOM 817 CG2 THR A 82 8.672 -0.903 -4.734 1.00 0.00 C ATOM 0 H THR A 82 6.123 -0.763 -4.457 1.00 0.00 H new ATOM 0 HA THR A 82 6.439 -2.834 -6.530 1.00 0.00 H new ATOM 0 HB THR A 82 8.026 -1.001 -6.767 1.00 0.00 H new ATOM 0 HG1 THR A 82 9.992 -2.248 -6.498 1.00 0.00 H new ATOM 0 HG21 THR A 82 9.628 -0.439 -4.977 1.00 0.00 H new ATOM 0 HG22 THR A 82 7.948 -0.130 -4.477 1.00 0.00 H new ATOM 0 HG23 THR A 82 8.800 -1.576 -3.886 1.00 0.00 H new ATOM 825 N PHE A 83 6.970 -2.998 -3.289 1.00 0.00 N ATOM 826 CA PHE A 83 7.152 -3.911 -2.167 1.00 0.00 C ATOM 827 C PHE A 83 6.344 -5.190 -2.371 1.00 0.00 C ATOM 828 O PHE A 83 5.213 -5.151 -2.852 1.00 0.00 O ATOM 829 CB PHE A 83 6.737 -3.235 -0.859 1.00 0.00 C ATOM 830 CG PHE A 83 6.444 -4.205 0.250 1.00 0.00 C ATOM 831 CD1 PHE A 83 7.476 -4.823 0.937 1.00 0.00 C ATOM 832 CD2 PHE A 83 5.138 -4.498 0.606 1.00 0.00 C ATOM 833 CE1 PHE A 83 7.211 -5.716 1.959 1.00 0.00 C ATOM 834 CE2 PHE A 83 4.866 -5.389 1.627 1.00 0.00 C ATOM 835 CZ PHE A 83 5.904 -6.000 2.303 1.00 0.00 C ATOM 0 H PHE A 83 6.801 -2.029 -3.020 1.00 0.00 H new ATOM 0 HA PHE A 83 8.208 -4.174 -2.112 1.00 0.00 H new ATOM 0 HB2 PHE A 83 7.531 -2.560 -0.540 1.00 0.00 H new ATOM 0 HB3 PHE A 83 5.853 -2.624 -1.040 1.00 0.00 H new ATOM 0 HD1 PHE A 83 8.500 -4.605 0.671 1.00 0.00 H new ATOM 0 HD2 PHE A 83 4.322 -4.025 0.080 1.00 0.00 H new ATOM 0 HE1 PHE A 83 8.025 -6.191 2.487 1.00 0.00 H new ATOM 0 HE2 PHE A 83 3.843 -5.607 1.896 1.00 0.00 H new ATOM 0 HZ PHE A 83 5.694 -6.699 3.099 1.00 0.00 H new ATOM 845 N GLU A 84 6.935 -6.321 -2.000 1.00 0.00 N ATOM 846 CA GLU A 84 6.271 -7.612 -2.144 1.00 0.00 C ATOM 847 C GLU A 84 5.369 -7.895 -0.946 1.00 0.00 C ATOM 848 O GLU A 84 5.747 -7.654 0.201 1.00 0.00 O ATOM 849 CB GLU A 84 7.306 -8.729 -2.292 1.00 0.00 C ATOM 850 CG GLU A 84 6.745 -10.000 -2.908 1.00 0.00 C ATOM 851 CD GLU A 84 7.633 -11.206 -2.668 1.00 0.00 C ATOM 852 OE1 GLU A 84 8.585 -11.406 -3.451 1.00 0.00 O ATOM 853 OE2 GLU A 84 7.376 -11.948 -1.698 1.00 0.00 O ATOM 0 H GLU A 84 7.871 -6.370 -1.598 1.00 0.00 H new ATOM 0 HA GLU A 84 5.654 -7.577 -3.042 1.00 0.00 H new ATOM 0 HB2 GLU A 84 8.130 -8.370 -2.908 1.00 0.00 H new ATOM 0 HB3 GLU A 84 7.719 -8.962 -1.311 1.00 0.00 H new ATOM 0 HG2 GLU A 84 5.756 -10.194 -2.494 1.00 0.00 H new ATOM 0 HG3 GLU A 84 6.619 -9.854 -3.981 1.00 0.00 H new ATOM 860 N CYS A 85 4.174 -8.408 -1.221 1.00 0.00 N ATOM 861 CA CYS A 85 3.217 -8.724 -0.168 1.00 0.00 C ATOM 862 C CYS A 85 3.737 -9.850 0.721 1.00 0.00 C ATOM 863 O CYS A 85 4.225 -10.875 0.245 1.00 0.00 O ATOM 864 CB CYS A 85 1.871 -9.122 -0.777 1.00 0.00 C ATOM 865 SG CYS A 85 0.480 -9.075 0.398 1.00 0.00 S ATOM 0 H CYS A 85 3.846 -8.614 -2.165 1.00 0.00 H new ATOM 0 HA CYS A 85 3.083 -7.833 0.445 1.00 0.00 H new ATOM 0 HB2 CYS A 85 1.651 -8.456 -1.611 1.00 0.00 H new ATOM 0 HB3 CYS A 85 1.953 -10.129 -1.186 1.00 0.00 H new ATOM 0 HG CYS A 85 0.431 -7.906 0.965 1.00 0.00 H new ATOM 870 N PRO A 86 3.632 -9.655 2.044 1.00 0.00 N ATOM 871 CA PRO A 86 4.086 -10.643 3.028 1.00 0.00 C ATOM 872 C PRO A 86 3.210 -11.891 3.043 1.00 0.00 C ATOM 873 O PRO A 86 3.713 -13.014 3.047 1.00 0.00 O ATOM 874 CB PRO A 86 3.974 -9.895 4.359 1.00 0.00 C ATOM 875 CG PRO A 86 2.929 -8.859 4.124 1.00 0.00 C ATOM 876 CD PRO A 86 3.061 -8.457 2.681 1.00 0.00 C ATOM 0 HA PRO A 86 5.091 -11.004 2.809 1.00 0.00 H new ATOM 0 HB2 PRO A 86 3.690 -10.567 5.168 1.00 0.00 H new ATOM 0 HB3 PRO A 86 4.925 -9.442 4.640 1.00 0.00 H new ATOM 0 HG2 PRO A 86 1.934 -9.255 4.329 1.00 0.00 H new ATOM 0 HG3 PRO A 86 3.074 -8.002 4.782 1.00 0.00 H new ATOM 0 HD2 PRO A 86 2.096 -8.193 2.248 1.00 0.00 H new ATOM 0 HD3 PRO A 86 3.712 -7.590 2.563 1.00 0.00 H new ATOM 884 N GLY A 87 1.896 -11.687 3.050 1.00 0.00 N ATOM 885 CA GLY A 87 0.972 -12.805 3.064 1.00 0.00 C ATOM 886 C GLY A 87 0.855 -13.478 1.711 1.00 0.00 C ATOM 887 O GLY A 87 0.998 -14.695 1.601 1.00 0.00 O ATOM 0 H GLY A 87 1.455 -10.767 3.046 1.00 0.00 H new ATOM 0 HA2 GLY A 87 1.302 -13.536 3.802 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -0.011 -12.456 3.379 1.00 0.00 H new ATOM 891 N ALA A 88 0.593 -12.684 0.678 1.00 0.00 N ATOM 892 CA ALA A 88 0.457 -13.210 -0.675 1.00 0.00 C ATOM 893 C ALA A 88 1.642 -14.098 -1.040 1.00 0.00 C ATOM 894 O ALA A 88 2.792 -13.662 -1.004 1.00 0.00 O ATOM 895 CB ALA A 88 0.323 -12.070 -1.673 1.00 0.00 C ATOM 0 H ALA A 88 0.471 -11.674 0.752 1.00 0.00 H new ATOM 0 HA ALA A 88 -0.446 -13.819 -0.713 1.00 0.00 H new ATOM 0 HB1 ALA A 88 0.222 -12.477 -2.679 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -0.559 -11.477 -1.432 1.00 0.00 H new ATOM 0 HB3 ALA A 88 1.210 -11.438 -1.625 1.00 0.00 H new