USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 394 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 10 MET CE :methyl -128:sc= -0.825 (180deg=-6.01!) USER MOD Set 1.2: A 69 HIS : no HD1:sc= -0.121 K(o=-0.95,f=-2) USER MOD Set 2.1: A 45 MET CE :methyl 172:sc= -1.1 (180deg=-1.31) USER MOD Set 2.2: A 51 TYR OH : rot 40:sc= 0.0847 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 110:sc= -0.202 USER MOD Single : A 40 MET CE :methyl -107:sc= -0.0933 (180deg=-2.24!) USER MOD Single : A 42 TYR OH : rot -173:sc= 1.21 USER MOD Single : A 48 GLN : amide:sc= -0.132 K(o=-0.13,f=-0.86) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 HIS : no HD1:sc= -0.171 X(o=-0.17,f=-0.16) USER MOD Single : A 65 HIS : no HD1:sc= -1.13 K(o=-1.1,f=-2.3) USER MOD Single : A 70 MET CE :methyl -129:sc= -0.386 (180deg=-2.44!) USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 8 -0.237 -9.329 0.880 1.00 0.00 N ATOM 67 CA LYS A 8 -1.270 -9.188 -0.139 1.00 0.00 C ATOM 68 C LYS A 8 -0.803 -8.269 -1.263 1.00 0.00 C ATOM 69 O LYS A 8 0.148 -7.505 -1.097 1.00 0.00 O ATOM 70 CB LYS A 8 -2.556 -8.640 0.482 1.00 0.00 C ATOM 71 CG LYS A 8 -3.820 -9.127 -0.207 1.00 0.00 C ATOM 72 CD LYS A 8 -4.991 -9.193 0.759 1.00 0.00 C ATOM 73 CE LYS A 8 -5.512 -7.806 1.099 1.00 0.00 C ATOM 74 NZ LYS A 8 -6.678 -7.862 2.024 1.00 0.00 N ATOM 0 HA LYS A 8 -1.469 -10.174 -0.559 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.592 -8.926 1.533 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.530 -7.551 0.448 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.066 -8.459 -1.033 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.645 -10.114 -0.636 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.793 -9.786 0.320 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.682 -9.701 1.673 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.714 -7.220 1.556 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.800 -7.292 0.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.003 -6.896 2.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.449 -8.399 1.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.397 -8.330 2.909 1.00 0.00 H new ATOM 88 N ILE A 9 -1.479 -8.346 -2.404 1.00 0.00 N ATOM 89 CA ILE A 9 -1.135 -7.519 -3.553 1.00 0.00 C ATOM 90 C ILE A 9 -2.284 -6.588 -3.924 1.00 0.00 C ATOM 91 O ILE A 9 -3.397 -7.037 -4.194 1.00 0.00 O ATOM 92 CB ILE A 9 -0.770 -8.379 -4.778 1.00 0.00 C ATOM 93 CG1 ILE A 9 0.265 -9.438 -4.394 1.00 0.00 C ATOM 94 CG2 ILE A 9 -0.245 -7.501 -5.904 1.00 0.00 C ATOM 95 CD1 ILE A 9 0.629 -10.367 -5.531 1.00 0.00 C ATOM 0 H ILE A 9 -2.269 -8.973 -2.557 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.267 -6.925 -3.265 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.669 -8.886 -5.128 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.167 -8.940 -4.039 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -0.122 -10.028 -3.563 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.009 -8.123 -6.762 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.011 -6.781 -6.191 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.644 -6.969 -5.566 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.367 -11.091 -5.187 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.263 -10.892 -5.872 1.00 0.00 H new ATOM 0 HD13 ILE A 9 1.046 -9.788 -6.355 1.00 0.00 H new ATOM 107 N MET A 10 -2.005 -5.288 -3.937 1.00 0.00 N ATOM 108 CA MET A 10 -3.015 -4.293 -4.279 1.00 0.00 C ATOM 109 C MET A 10 -2.455 -3.262 -5.252 1.00 0.00 C ATOM 110 O MET A 10 -1.239 -3.100 -5.368 1.00 0.00 O ATOM 111 CB MET A 10 -3.523 -3.597 -3.015 1.00 0.00 C ATOM 112 CG MET A 10 -4.124 -4.550 -1.995 1.00 0.00 C ATOM 113 SD MET A 10 -5.926 -4.546 -2.018 1.00 0.00 S ATOM 114 CE MET A 10 -6.271 -2.951 -1.282 1.00 0.00 C ATOM 0 H MET A 10 -1.088 -4.900 -3.715 1.00 0.00 H new ATOM 0 HA MET A 10 -3.847 -4.806 -4.762 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.698 -3.056 -2.552 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.273 -2.857 -3.294 1.00 0.00 H new ATOM 0 HG2 MET A 10 -3.764 -5.560 -2.191 1.00 0.00 H new ATOM 0 HG3 MET A 10 -3.777 -4.276 -0.999 1.00 0.00 H new ATOM 0 HE1 MET A 10 -6.972 -3.075 -0.456 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.345 -2.514 -0.909 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.707 -2.291 -2.032 1.00 0.00 H new ATOM 124 N ILE A 11 -3.347 -2.566 -5.949 1.00 0.00 N ATOM 125 CA ILE A 11 -2.941 -1.550 -6.912 1.00 0.00 C ATOM 126 C ILE A 11 -3.536 -0.191 -6.560 1.00 0.00 C ATOM 127 O ILE A 11 -4.689 -0.096 -6.141 1.00 0.00 O ATOM 128 CB ILE A 11 -3.364 -1.929 -8.343 1.00 0.00 C ATOM 129 CG1 ILE A 11 -2.560 -3.134 -8.835 1.00 0.00 C ATOM 130 CG2 ILE A 11 -3.181 -0.744 -9.280 1.00 0.00 C ATOM 131 CD1 ILE A 11 -3.101 -3.742 -10.109 1.00 0.00 C ATOM 0 H ILE A 11 -4.356 -2.687 -5.865 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.854 -1.490 -6.868 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.419 -2.201 -8.334 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.526 -2.829 -8.998 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.548 -3.895 -8.055 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.484 -1.027 -10.288 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.794 0.089 -8.937 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.133 -0.444 -9.287 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.482 -4.591 -10.399 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.125 -4.079 -9.945 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.087 -2.995 -10.903 1.00 0.00 H new ATOM 143 N ALA A 12 -2.741 0.860 -6.736 1.00 0.00 N ATOM 144 CA ALA A 12 -3.190 2.215 -6.441 1.00 0.00 C ATOM 145 C ALA A 12 -4.177 2.708 -7.494 1.00 0.00 C ATOM 146 O ALA A 12 -3.783 3.103 -8.591 1.00 0.00 O ATOM 147 CB ALA A 12 -1.999 3.158 -6.349 1.00 0.00 C ATOM 0 H ALA A 12 -1.783 0.799 -7.081 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.702 2.200 -5.479 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.349 4.166 -6.128 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.331 2.824 -5.555 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.462 3.160 -7.298 1.00 0.00 H new ATOM 153 N ALA A 13 -5.461 2.680 -7.153 1.00 0.00 N ATOM 154 CA ALA A 13 -6.504 3.126 -8.069 1.00 0.00 C ATOM 155 C ALA A 13 -6.306 4.586 -8.459 1.00 0.00 C ATOM 156 O ALA A 13 -6.823 5.043 -9.479 1.00 0.00 O ATOM 157 CB ALA A 13 -7.877 2.926 -7.442 1.00 0.00 C ATOM 0 H ALA A 13 -5.804 2.353 -6.250 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.439 2.524 -8.975 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.647 3.263 -8.136 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.026 1.869 -7.221 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.943 3.503 -6.519 1.00 0.00 H new ATOM 163 N LEU A 14 -5.554 5.315 -7.641 1.00 0.00 N ATOM 164 CA LEU A 14 -5.288 6.726 -7.900 1.00 0.00 C ATOM 165 C LEU A 14 -3.839 7.075 -7.575 1.00 0.00 C ATOM 166 O LEU A 14 -3.152 6.329 -6.877 1.00 0.00 O ATOM 167 CB LEU A 14 -6.232 7.603 -7.077 1.00 0.00 C ATOM 168 CG LEU A 14 -7.727 7.369 -7.296 1.00 0.00 C ATOM 169 CD1 LEU A 14 -8.477 7.436 -5.974 1.00 0.00 C ATOM 170 CD2 LEU A 14 -8.288 8.384 -8.281 1.00 0.00 C ATOM 0 H LEU A 14 -5.118 4.952 -6.793 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.459 6.914 -8.960 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.011 7.448 -6.021 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.012 8.647 -7.299 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.861 6.372 -7.717 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.539 7.267 -6.149 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.094 6.670 -5.299 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.335 8.419 -5.525 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.353 8.202 -8.424 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.142 9.391 -7.889 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.772 8.288 -9.236 1.00 0.00 H new ATOM 182 N ASP A 15 -3.381 8.213 -8.085 1.00 0.00 N ATOM 183 CA ASP A 15 -2.015 8.663 -7.846 1.00 0.00 C ATOM 184 C ASP A 15 -1.908 9.393 -6.511 1.00 0.00 C ATOM 185 O ASP A 15 -2.315 10.549 -6.389 1.00 0.00 O ATOM 186 CB ASP A 15 -1.552 9.579 -8.980 1.00 0.00 C ATOM 187 CG ASP A 15 -2.523 10.713 -9.242 1.00 0.00 C ATOM 188 OD1 ASP A 15 -3.634 10.440 -9.743 1.00 0.00 O ATOM 189 OD2 ASP A 15 -2.173 11.874 -8.945 1.00 0.00 O ATOM 0 H ASP A 15 -3.936 8.841 -8.667 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.371 7.785 -7.812 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.574 9.992 -8.733 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.430 8.992 -9.890 1.00 0.00 H new ATOM 194 N TYR A 16 -1.360 8.710 -5.512 1.00 0.00 N ATOM 195 CA TYR A 16 -1.203 9.292 -4.184 1.00 0.00 C ATOM 196 C TYR A 16 0.171 9.936 -4.030 1.00 0.00 C ATOM 197 O TYR A 16 1.196 9.257 -4.077 1.00 0.00 O ATOM 198 CB TYR A 16 -1.401 8.222 -3.109 1.00 0.00 C ATOM 199 CG TYR A 16 -1.446 8.778 -1.703 1.00 0.00 C ATOM 200 CD1 TYR A 16 -2.158 9.935 -1.416 1.00 0.00 C ATOM 201 CD2 TYR A 16 -0.776 8.145 -0.663 1.00 0.00 C ATOM 202 CE1 TYR A 16 -2.202 10.447 -0.133 1.00 0.00 C ATOM 203 CE2 TYR A 16 -0.815 8.649 0.622 1.00 0.00 C ATOM 204 CZ TYR A 16 -1.529 9.800 0.883 1.00 0.00 C ATOM 205 OH TYR A 16 -1.570 10.305 2.162 1.00 0.00 O ATOM 0 H TYR A 16 -1.017 7.753 -5.596 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.962 10.065 -4.062 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.329 7.686 -3.309 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.591 7.495 -3.178 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.686 10.443 -2.209 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.215 7.244 -0.863 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.760 11.348 0.073 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.289 8.144 1.419 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.104 9.712 2.731 1.00 0.00 H new ATOM 215 N ASP A 17 0.183 11.252 -3.847 1.00 0.00 N ATOM 216 CA ASP A 17 1.430 11.990 -3.684 1.00 0.00 C ATOM 217 C ASP A 17 1.497 12.649 -2.310 1.00 0.00 C ATOM 218 O ASP A 17 1.347 13.863 -2.169 1.00 0.00 O ATOM 219 CB ASP A 17 1.568 13.049 -4.779 1.00 0.00 C ATOM 220 CG ASP A 17 2.995 13.533 -4.941 1.00 0.00 C ATOM 221 OD1 ASP A 17 3.891 12.684 -5.133 1.00 0.00 O ATOM 222 OD2 ASP A 17 3.218 14.760 -4.875 1.00 0.00 O ATOM 0 H ASP A 17 -0.657 11.829 -3.808 1.00 0.00 H new ATOM 0 HA ASP A 17 2.255 11.283 -3.768 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.218 12.636 -5.725 1.00 0.00 H new ATOM 0 HB3 ASP A 17 0.925 13.897 -4.543 1.00 0.00 H new ATOM 227 N PRO A 18 1.725 11.832 -1.271 1.00 0.00 N ATOM 228 CA PRO A 18 1.816 12.313 0.110 1.00 0.00 C ATOM 229 C PRO A 18 3.075 13.138 0.355 1.00 0.00 C ATOM 230 O PRO A 18 3.186 13.835 1.362 1.00 0.00 O ATOM 231 CB PRO A 18 1.852 11.024 0.934 1.00 0.00 C ATOM 232 CG PRO A 18 2.402 9.997 0.005 1.00 0.00 C ATOM 233 CD PRO A 18 1.914 10.374 -1.366 1.00 0.00 C ATOM 0 HA PRO A 18 0.989 12.975 0.366 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.481 11.136 1.817 1.00 0.00 H new ATOM 0 HB3 PRO A 18 0.857 10.749 1.284 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.491 9.982 0.041 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.060 8.999 0.280 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.639 10.112 -2.137 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.984 9.864 -1.616 1.00 0.00 H new ATOM 368 N ARG A 30 4.504 8.221 4.566 1.00 0.00 N ATOM 369 CA ARG A 30 3.710 7.383 3.675 1.00 0.00 C ATOM 370 C ARG A 30 4.435 7.157 2.351 1.00 0.00 C ATOM 371 O ARG A 30 5.423 7.829 2.050 1.00 0.00 O ATOM 372 CB ARG A 30 2.346 8.024 3.418 1.00 0.00 C ATOM 373 CG ARG A 30 1.405 7.953 4.611 1.00 0.00 C ATOM 374 CD ARG A 30 0.436 9.125 4.626 1.00 0.00 C ATOM 375 NE ARG A 30 -0.414 9.116 5.814 1.00 0.00 N ATOM 376 CZ ARG A 30 -1.115 10.167 6.224 1.00 0.00 C ATOM 377 NH1 ARG A 30 -1.068 11.305 5.545 1.00 0.00 N ATOM 378 NH2 ARG A 30 -1.866 10.081 7.314 1.00 0.00 N ATOM 0 HA ARG A 30 3.565 6.418 4.160 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.491 9.068 3.142 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.877 7.531 2.566 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.846 7.018 4.580 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.985 7.947 5.534 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.996 10.059 4.588 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.188 9.091 3.733 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.472 8.255 6.358 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.493 11.375 4.706 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.607 12.111 5.862 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.906 9.207 7.838 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.404 10.889 7.628 1.00 0.00 H new ATOM 392 N LEU A 31 3.939 6.209 1.565 1.00 0.00 N ATOM 393 CA LEU A 31 4.539 5.894 0.274 1.00 0.00 C ATOM 394 C LEU A 31 3.709 6.472 -0.868 1.00 0.00 C ATOM 395 O LEU A 31 2.490 6.310 -0.907 1.00 0.00 O ATOM 396 CB LEU A 31 4.671 4.379 0.106 1.00 0.00 C ATOM 397 CG LEU A 31 5.621 3.676 1.077 1.00 0.00 C ATOM 398 CD1 LEU A 31 5.644 2.179 0.812 1.00 0.00 C ATOM 399 CD2 LEU A 31 7.021 4.261 0.970 1.00 0.00 C ATOM 0 H LEU A 31 3.122 5.645 1.799 1.00 0.00 H new ATOM 0 HA LEU A 31 5.531 6.345 0.243 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.681 3.934 0.211 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.006 4.174 -0.911 1.00 0.00 H new ATOM 0 HG LEU A 31 5.258 3.838 2.092 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.325 1.696 1.512 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.641 1.771 0.941 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.982 1.995 -0.208 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.684 3.749 1.668 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.393 4.130 -0.046 1.00 0.00 H new ATOM 0 HD23 LEU A 31 6.991 5.323 1.212 1.00 0.00 H new ATOM 411 N ALA A 32 4.379 7.146 -1.797 1.00 0.00 N ATOM 412 CA ALA A 32 3.705 7.745 -2.942 1.00 0.00 C ATOM 413 C ALA A 32 3.371 6.694 -3.994 1.00 0.00 C ATOM 414 O ALA A 32 4.265 6.117 -4.615 1.00 0.00 O ATOM 415 CB ALA A 32 4.565 8.845 -3.546 1.00 0.00 C ATOM 0 H ALA A 32 5.389 7.291 -1.779 1.00 0.00 H new ATOM 0 HA ALA A 32 2.769 8.182 -2.593 1.00 0.00 H new ATOM 0 HB1 ALA A 32 4.049 9.283 -4.400 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.748 9.616 -2.798 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.516 8.425 -3.873 1.00 0.00 H new ATOM 421 N LEU A 33 2.080 6.448 -4.190 1.00 0.00 N ATOM 422 CA LEU A 33 1.629 5.464 -5.168 1.00 0.00 C ATOM 423 C LEU A 33 1.142 6.147 -6.443 1.00 0.00 C ATOM 424 O LEU A 33 0.835 7.340 -6.441 1.00 0.00 O ATOM 425 CB LEU A 33 0.509 4.605 -4.577 1.00 0.00 C ATOM 426 CG LEU A 33 0.773 4.022 -3.189 1.00 0.00 C ATOM 427 CD1 LEU A 33 -0.462 3.302 -2.669 1.00 0.00 C ATOM 428 CD2 LEU A 33 1.967 3.078 -3.225 1.00 0.00 C ATOM 0 H LEU A 33 1.328 6.916 -3.685 1.00 0.00 H new ATOM 0 HA LEU A 33 2.475 4.825 -5.420 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.398 5.208 -4.530 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.309 3.782 -5.263 1.00 0.00 H new ATOM 0 HG LEU A 33 1.004 4.842 -2.509 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.255 2.893 -1.680 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.293 4.005 -2.605 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.724 2.491 -3.349 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.140 2.672 -2.228 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.765 2.262 -3.919 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.852 3.623 -3.554 1.00 0.00 H new ATOM 440 N ARG A 34 1.072 5.383 -7.528 1.00 0.00 N ATOM 441 CA ARG A 34 0.622 5.914 -8.808 1.00 0.00 C ATOM 442 C ARG A 34 -0.471 5.034 -9.408 1.00 0.00 C ATOM 443 O ARG A 34 -0.580 3.853 -9.080 1.00 0.00 O ATOM 444 CB ARG A 34 1.797 6.020 -9.782 1.00 0.00 C ATOM 445 CG ARG A 34 2.507 7.363 -9.737 1.00 0.00 C ATOM 446 CD ARG A 34 1.884 8.356 -10.707 1.00 0.00 C ATOM 447 NE ARG A 34 2.720 9.539 -10.890 1.00 0.00 N ATOM 448 CZ ARG A 34 2.469 10.483 -11.790 1.00 0.00 C ATOM 449 NH1 ARG A 34 1.411 10.383 -12.584 1.00 0.00 N ATOM 450 NH2 ARG A 34 3.276 11.531 -11.897 1.00 0.00 N ATOM 0 H ARG A 34 1.321 4.394 -7.546 1.00 0.00 H new ATOM 0 HA ARG A 34 0.211 6.908 -8.635 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.515 5.231 -9.558 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.435 5.844 -10.795 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.463 7.765 -8.725 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.561 7.227 -9.981 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.726 7.871 -11.670 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.904 8.658 -10.337 1.00 0.00 H new ATOM 0 HE ARG A 34 3.541 9.646 -10.295 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.788 9.580 -12.504 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.221 11.110 -13.274 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.090 11.612 -11.288 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.082 12.255 -12.589 1.00 0.00 H new ATOM 464 N ALA A 35 -1.279 5.619 -10.286 1.00 0.00 N ATOM 465 CA ALA A 35 -2.363 4.888 -10.932 1.00 0.00 C ATOM 466 C ALA A 35 -1.842 3.635 -11.627 1.00 0.00 C ATOM 467 O ALA A 35 -1.284 3.706 -12.721 1.00 0.00 O ATOM 468 CB ALA A 35 -3.084 5.785 -11.928 1.00 0.00 C ATOM 0 H ALA A 35 -1.204 6.597 -10.566 1.00 0.00 H new ATOM 0 HA ALA A 35 -3.069 4.578 -10.162 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.891 5.227 -12.403 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.498 6.648 -11.407 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.380 6.123 -12.689 1.00 0.00 H new ATOM 474 N GLY A 36 -2.027 2.486 -10.982 1.00 0.00 N ATOM 475 CA GLY A 36 -1.569 1.233 -11.554 1.00 0.00 C ATOM 476 C GLY A 36 -0.274 0.750 -10.930 1.00 0.00 C ATOM 477 O GLY A 36 0.512 0.057 -11.574 1.00 0.00 O ATOM 0 H GLY A 36 -2.485 2.401 -10.075 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.339 0.473 -11.420 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.427 1.357 -12.628 1.00 0.00 H new ATOM 481 N ASP A 37 -0.052 1.118 -9.673 1.00 0.00 N ATOM 482 CA ASP A 37 1.156 0.719 -8.961 1.00 0.00 C ATOM 483 C ASP A 37 0.886 -0.487 -8.066 1.00 0.00 C ATOM 484 O ASP A 37 0.267 -0.362 -7.009 1.00 0.00 O ATOM 485 CB ASP A 37 1.689 1.882 -8.124 1.00 0.00 C ATOM 486 CG ASP A 37 2.626 2.779 -8.909 1.00 0.00 C ATOM 487 OD1 ASP A 37 2.453 2.883 -10.141 1.00 0.00 O ATOM 488 OD2 ASP A 37 3.533 3.376 -8.292 1.00 0.00 O ATOM 0 H ASP A 37 -0.693 1.692 -9.126 1.00 0.00 H new ATOM 0 HA ASP A 37 1.907 0.440 -9.700 1.00 0.00 H new ATOM 0 HB2 ASP A 37 0.851 2.473 -7.753 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.212 1.489 -7.253 1.00 0.00 H new ATOM 493 N VAL A 38 1.354 -1.654 -8.497 1.00 0.00 N ATOM 494 CA VAL A 38 1.164 -2.882 -7.734 1.00 0.00 C ATOM 495 C VAL A 38 2.064 -2.911 -6.504 1.00 0.00 C ATOM 496 O VAL A 38 3.265 -3.160 -6.607 1.00 0.00 O ATOM 497 CB VAL A 38 1.449 -4.127 -8.595 1.00 0.00 C ATOM 498 CG1 VAL A 38 1.284 -5.395 -7.772 1.00 0.00 C ATOM 499 CG2 VAL A 38 0.540 -4.151 -9.815 1.00 0.00 C ATOM 0 H VAL A 38 1.867 -1.775 -9.370 1.00 0.00 H new ATOM 0 HA VAL A 38 0.121 -2.899 -7.417 1.00 0.00 H new ATOM 0 HB VAL A 38 2.482 -4.079 -8.941 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.489 -6.264 -8.397 1.00 0.00 H new ATOM 0 HG12 VAL A 38 1.981 -5.378 -6.934 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.263 -5.453 -7.394 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.755 -5.037 -10.412 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -0.501 -4.175 -9.493 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.714 -3.258 -10.416 1.00 0.00 H new ATOM 509 N VAL A 39 1.475 -2.655 -5.341 1.00 0.00 N ATOM 510 CA VAL A 39 2.223 -2.654 -4.089 1.00 0.00 C ATOM 511 C VAL A 39 1.841 -3.846 -3.219 1.00 0.00 C ATOM 512 O VAL A 39 0.690 -4.281 -3.215 1.00 0.00 O ATOM 513 CB VAL A 39 1.985 -1.356 -3.295 1.00 0.00 C ATOM 514 CG1 VAL A 39 0.505 -1.177 -2.993 1.00 0.00 C ATOM 515 CG2 VAL A 39 2.802 -1.359 -2.012 1.00 0.00 C ATOM 0 H VAL A 39 0.482 -2.446 -5.239 1.00 0.00 H new ATOM 0 HA VAL A 39 3.279 -2.723 -4.351 1.00 0.00 H new ATOM 0 HB VAL A 39 2.311 -0.514 -3.905 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.357 -0.255 -2.432 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.054 -1.126 -3.928 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.149 -2.022 -2.403 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.622 -0.434 -1.464 1.00 0.00 H new ATOM 0 HG22 VAL A 39 2.509 -2.209 -1.396 1.00 0.00 H new ATOM 0 HG23 VAL A 39 3.862 -1.435 -2.256 1.00 0.00 H new ATOM 525 N MET A 40 2.816 -4.370 -2.483 1.00 0.00 N ATOM 526 CA MET A 40 2.581 -5.512 -1.606 1.00 0.00 C ATOM 527 C MET A 40 2.430 -5.062 -0.157 1.00 0.00 C ATOM 528 O MET A 40 3.341 -4.467 0.418 1.00 0.00 O ATOM 529 CB MET A 40 3.730 -6.516 -1.724 1.00 0.00 C ATOM 530 CG MET A 40 3.613 -7.687 -0.762 1.00 0.00 C ATOM 531 SD MET A 40 4.262 -9.221 -1.453 1.00 0.00 S ATOM 532 CE MET A 40 2.745 -10.051 -1.920 1.00 0.00 C ATOM 0 H MET A 40 3.775 -4.023 -2.476 1.00 0.00 H new ATOM 0 HA MET A 40 1.654 -5.993 -1.916 1.00 0.00 H new ATOM 0 HB2 MET A 40 3.766 -6.897 -2.745 1.00 0.00 H new ATOM 0 HB3 MET A 40 4.673 -6.000 -1.543 1.00 0.00 H new ATOM 0 HG2 MET A 40 4.149 -7.452 0.157 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.566 -7.828 -0.493 1.00 0.00 H new ATOM 0 HE1 MET A 40 2.552 -10.872 -1.229 1.00 0.00 H new ATOM 0 HE2 MET A 40 1.917 -9.343 -1.883 1.00 0.00 H new ATOM 0 HE3 MET A 40 2.842 -10.444 -2.932 1.00 0.00 H new ATOM 542 N VAL A 41 1.272 -5.351 0.430 1.00 0.00 N ATOM 543 CA VAL A 41 1.001 -4.977 1.813 1.00 0.00 C ATOM 544 C VAL A 41 1.172 -6.169 2.748 1.00 0.00 C ATOM 545 O VAL A 41 1.246 -7.315 2.303 1.00 0.00 O ATOM 546 CB VAL A 41 -0.423 -4.412 1.973 1.00 0.00 C ATOM 547 CG1 VAL A 41 -0.534 -3.047 1.312 1.00 0.00 C ATOM 548 CG2 VAL A 41 -1.446 -5.378 1.396 1.00 0.00 C ATOM 0 H VAL A 41 0.507 -5.843 -0.031 1.00 0.00 H new ATOM 0 HA VAL A 41 1.722 -4.204 2.079 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.630 -4.291 3.036 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.547 -2.664 1.436 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.173 -2.359 1.776 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.307 -3.138 0.250 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.447 -4.963 1.517 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.243 -5.533 0.336 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.382 -6.331 1.920 1.00 0.00 H new ATOM 558 N TYR A 42 1.234 -5.892 4.045 1.00 0.00 N ATOM 559 CA TYR A 42 1.398 -6.941 5.044 1.00 0.00 C ATOM 560 C TYR A 42 0.432 -6.741 6.208 1.00 0.00 C ATOM 561 O TYR A 42 0.244 -5.624 6.688 1.00 0.00 O ATOM 562 CB TYR A 42 2.838 -6.964 5.559 1.00 0.00 C ATOM 563 CG TYR A 42 3.869 -7.135 4.466 1.00 0.00 C ATOM 564 CD1 TYR A 42 4.046 -8.361 3.837 1.00 0.00 C ATOM 565 CD2 TYR A 42 4.667 -6.071 4.064 1.00 0.00 C ATOM 566 CE1 TYR A 42 4.987 -8.522 2.839 1.00 0.00 C ATOM 567 CE2 TYR A 42 5.609 -6.223 3.066 1.00 0.00 C ATOM 568 CZ TYR A 42 5.766 -7.450 2.456 1.00 0.00 C ATOM 569 OH TYR A 42 6.705 -7.606 1.462 1.00 0.00 O ATOM 0 H TYR A 42 1.173 -4.949 4.430 1.00 0.00 H new ATOM 0 HA TYR A 42 1.174 -7.897 4.570 1.00 0.00 H new ATOM 0 HB2 TYR A 42 3.039 -6.036 6.094 1.00 0.00 H new ATOM 0 HB3 TYR A 42 2.945 -7.776 6.278 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.437 -9.202 4.133 1.00 0.00 H new ATOM 0 HD2 TYR A 42 4.548 -5.109 4.540 1.00 0.00 H new ATOM 0 HE1 TYR A 42 5.112 -9.482 2.361 1.00 0.00 H new ATOM 0 HE2 TYR A 42 6.220 -5.385 2.764 1.00 0.00 H new ATOM 0 HH TYR A 42 7.242 -6.790 1.389 1.00 0.00 H new ATOM 579 N GLY A 43 -0.177 -7.834 6.659 1.00 0.00 N ATOM 580 CA GLY A 43 -1.115 -7.758 7.764 1.00 0.00 C ATOM 581 C GLY A 43 -2.210 -6.738 7.525 1.00 0.00 C ATOM 582 O GLY A 43 -2.315 -6.148 6.450 1.00 0.00 O ATOM 0 H GLY A 43 -0.037 -8.770 6.279 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.564 -8.738 7.923 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.577 -7.502 8.677 1.00 0.00 H new ATOM 586 N PRO A 44 -3.052 -6.519 8.546 1.00 0.00 N ATOM 587 CA PRO A 44 -4.161 -5.564 8.466 1.00 0.00 C ATOM 588 C PRO A 44 -3.679 -4.118 8.426 1.00 0.00 C ATOM 589 O PRO A 44 -2.484 -3.856 8.295 1.00 0.00 O ATOM 590 CB PRO A 44 -4.951 -5.829 9.751 1.00 0.00 C ATOM 591 CG PRO A 44 -3.953 -6.399 10.698 1.00 0.00 C ATOM 592 CD PRO A 44 -2.987 -7.187 9.857 1.00 0.00 C ATOM 0 HA PRO A 44 -4.746 -5.694 7.555 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.389 -4.911 10.143 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.772 -6.524 9.575 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.439 -5.609 11.246 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -4.437 -7.037 11.438 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -1.979 -7.161 10.272 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.277 -8.236 9.788 1.00 0.00 H new ATOM 600 N MET A 45 -4.617 -3.183 8.540 1.00 0.00 N ATOM 601 CA MET A 45 -4.286 -1.763 8.518 1.00 0.00 C ATOM 602 C MET A 45 -4.279 -1.184 9.930 1.00 0.00 C ATOM 603 O MET A 45 -4.600 -1.877 10.896 1.00 0.00 O ATOM 604 CB MET A 45 -5.283 -0.998 7.646 1.00 0.00 C ATOM 605 CG MET A 45 -6.709 -1.043 8.172 1.00 0.00 C ATOM 606 SD MET A 45 -7.707 -2.310 7.366 1.00 0.00 S ATOM 607 CE MET A 45 -8.132 -1.484 5.835 1.00 0.00 C ATOM 0 H MET A 45 -5.611 -3.383 8.648 1.00 0.00 H new ATOM 0 HA MET A 45 -3.287 -1.655 8.095 1.00 0.00 H new ATOM 0 HB2 MET A 45 -4.965 0.042 7.571 1.00 0.00 H new ATOM 0 HB3 MET A 45 -5.263 -1.411 6.638 1.00 0.00 H new ATOM 0 HG2 MET A 45 -6.690 -1.229 9.246 1.00 0.00 H new ATOM 0 HG3 MET A 45 -7.177 -0.070 8.025 1.00 0.00 H new ATOM 0 HE1 MET A 45 -8.628 -2.188 5.167 1.00 0.00 H new ATOM 0 HE2 MET A 45 -8.802 -0.650 6.045 1.00 0.00 H new ATOM 0 HE3 MET A 45 -7.225 -1.110 5.360 1.00 0.00 H new ATOM 617 N ASP A 46 -3.911 0.087 10.041 1.00 0.00 N ATOM 618 CA ASP A 46 -3.864 0.758 11.335 1.00 0.00 C ATOM 619 C ASP A 46 -5.209 1.396 11.666 1.00 0.00 C ATOM 620 O ASP A 46 -6.149 1.334 10.873 1.00 0.00 O ATOM 621 CB ASP A 46 -2.765 1.823 11.341 1.00 0.00 C ATOM 622 CG ASP A 46 -1.394 1.238 11.614 1.00 0.00 C ATOM 623 OD1 ASP A 46 -0.870 0.518 10.738 1.00 0.00 O ATOM 624 OD2 ASP A 46 -0.843 1.501 12.704 1.00 0.00 O ATOM 0 H ASP A 46 -3.641 0.673 9.251 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.640 0.011 12.096 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.753 2.335 10.379 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.994 2.573 12.098 1.00 0.00 H new ATOM 629 N ASP A 47 -5.294 2.008 12.843 1.00 0.00 N ATOM 630 CA ASP A 47 -6.525 2.657 13.279 1.00 0.00 C ATOM 631 C ASP A 47 -6.960 3.725 12.280 1.00 0.00 C ATOM 632 O ASP A 47 -8.153 3.940 12.069 1.00 0.00 O ATOM 633 CB ASP A 47 -6.334 3.282 14.662 1.00 0.00 C ATOM 634 CG ASP A 47 -7.652 3.589 15.346 1.00 0.00 C ATOM 635 OD1 ASP A 47 -8.252 2.658 15.925 1.00 0.00 O ATOM 636 OD2 ASP A 47 -8.084 4.760 15.302 1.00 0.00 O ATOM 0 H ASP A 47 -4.526 2.068 13.511 1.00 0.00 H new ATOM 0 HA ASP A 47 -7.306 1.899 13.336 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.753 2.604 15.287 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.755 4.201 14.566 1.00 0.00 H new ATOM 641 N GLN A 48 -5.984 4.391 11.672 1.00 0.00 N ATOM 642 CA GLN A 48 -6.267 5.437 10.697 1.00 0.00 C ATOM 643 C GLN A 48 -6.744 4.839 9.378 1.00 0.00 C ATOM 644 O GLN A 48 -7.459 5.485 8.614 1.00 0.00 O ATOM 645 CB GLN A 48 -5.021 6.294 10.460 1.00 0.00 C ATOM 646 CG GLN A 48 -4.688 7.216 11.622 1.00 0.00 C ATOM 647 CD GLN A 48 -3.843 6.537 12.682 1.00 0.00 C ATOM 648 OE1 GLN A 48 -2.936 5.765 12.369 1.00 0.00 O ATOM 649 NE2 GLN A 48 -4.137 6.822 13.945 1.00 0.00 N ATOM 0 H GLN A 48 -4.991 4.225 11.837 1.00 0.00 H new ATOM 0 HA GLN A 48 -7.062 6.066 11.098 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -4.170 5.639 10.271 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -5.168 6.894 9.562 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -4.158 8.091 11.246 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -5.613 7.573 12.074 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -4.897 7.468 14.158 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -3.603 6.395 14.702 1.00 0.00 H new ATOM 658 N GLY A 49 -6.343 3.598 9.117 1.00 0.00 N ATOM 659 CA GLY A 49 -6.739 2.933 7.889 1.00 0.00 C ATOM 660 C GLY A 49 -5.620 2.885 6.869 1.00 0.00 C ATOM 661 O GLY A 49 -5.855 3.046 5.671 1.00 0.00 O ATOM 0 H GLY A 49 -5.751 3.042 9.734 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -7.062 1.917 8.117 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.596 3.451 7.459 1.00 0.00 H new ATOM 665 N PHE A 50 -4.398 2.666 7.342 1.00 0.00 N ATOM 666 CA PHE A 50 -3.237 2.601 6.462 1.00 0.00 C ATOM 667 C PHE A 50 -2.588 1.220 6.519 1.00 0.00 C ATOM 668 O PHE A 50 -2.430 0.640 7.593 1.00 0.00 O ATOM 669 CB PHE A 50 -2.215 3.672 6.850 1.00 0.00 C ATOM 670 CG PHE A 50 -2.555 5.040 6.330 1.00 0.00 C ATOM 671 CD1 PHE A 50 -3.438 5.857 7.018 1.00 0.00 C ATOM 672 CD2 PHE A 50 -1.990 5.509 5.155 1.00 0.00 C ATOM 673 CE1 PHE A 50 -3.753 7.115 6.541 1.00 0.00 C ATOM 674 CE2 PHE A 50 -2.301 6.767 4.674 1.00 0.00 C ATOM 675 CZ PHE A 50 -3.183 7.571 5.369 1.00 0.00 C ATOM 0 H PHE A 50 -4.186 2.530 8.330 1.00 0.00 H new ATOM 0 HA PHE A 50 -3.575 2.783 5.442 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -2.138 3.713 7.937 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -1.235 3.382 6.472 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -3.885 5.507 7.937 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.299 4.884 4.609 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -4.445 7.741 7.085 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.855 7.121 3.756 1.00 0.00 H new ATOM 0 HZ PHE A 50 -3.427 8.555 4.996 1.00 0.00 H new ATOM 685 N TYR A 51 -2.217 0.700 5.354 1.00 0.00 N ATOM 686 CA TYR A 51 -1.589 -0.613 5.269 1.00 0.00 C ATOM 687 C TYR A 51 -0.068 -0.492 5.292 1.00 0.00 C ATOM 688 O TYR A 51 0.484 0.586 5.073 1.00 0.00 O ATOM 689 CB TYR A 51 -2.035 -1.333 3.996 1.00 0.00 C ATOM 690 CG TYR A 51 -3.355 -2.057 4.140 1.00 0.00 C ATOM 691 CD1 TYR A 51 -3.556 -2.979 5.160 1.00 0.00 C ATOM 692 CD2 TYR A 51 -4.401 -1.818 3.257 1.00 0.00 C ATOM 693 CE1 TYR A 51 -4.759 -3.644 5.295 1.00 0.00 C ATOM 694 CE2 TYR A 51 -5.609 -2.477 3.386 1.00 0.00 C ATOM 695 CZ TYR A 51 -5.783 -3.389 4.406 1.00 0.00 C ATOM 696 OH TYR A 51 -6.984 -4.047 4.538 1.00 0.00 O ATOM 0 H TYR A 51 -2.340 1.168 4.456 1.00 0.00 H new ATOM 0 HA TYR A 51 -1.902 -1.194 6.136 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.115 -0.607 3.187 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -1.267 -2.050 3.706 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -2.758 -3.179 5.859 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -4.268 -1.105 2.457 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -4.897 -4.360 6.092 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.412 -2.279 2.692 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.217 -4.116 5.487 1.00 0.00 H new ATOM 706 N TYR A 52 0.603 -1.607 5.559 1.00 0.00 N ATOM 707 CA TYR A 52 2.060 -1.628 5.613 1.00 0.00 C ATOM 708 C TYR A 52 2.639 -2.368 4.411 1.00 0.00 C ATOM 709 O TYR A 52 2.703 -3.597 4.397 1.00 0.00 O ATOM 710 CB TYR A 52 2.534 -2.286 6.909 1.00 0.00 C ATOM 711 CG TYR A 52 4.030 -2.217 7.112 1.00 0.00 C ATOM 712 CD1 TYR A 52 4.700 -1.000 7.077 1.00 0.00 C ATOM 713 CD2 TYR A 52 4.775 -3.368 7.340 1.00 0.00 C ATOM 714 CE1 TYR A 52 6.068 -0.932 7.261 1.00 0.00 C ATOM 715 CE2 TYR A 52 6.142 -3.309 7.526 1.00 0.00 C ATOM 716 CZ TYR A 52 6.784 -2.089 7.485 1.00 0.00 C ATOM 717 OH TYR A 52 8.146 -2.025 7.671 1.00 0.00 O ATOM 0 H TYR A 52 0.161 -2.508 5.741 1.00 0.00 H new ATOM 0 HA TYR A 52 2.414 -0.597 5.587 1.00 0.00 H new ATOM 0 HB2 TYR A 52 2.039 -1.805 7.753 1.00 0.00 H new ATOM 0 HB3 TYR A 52 2.224 -3.331 6.911 1.00 0.00 H new ATOM 0 HD1 TYR A 52 4.142 -0.092 6.903 1.00 0.00 H new ATOM 0 HD2 TYR A 52 4.276 -4.325 7.372 1.00 0.00 H new ATOM 0 HE1 TYR A 52 6.573 0.022 7.230 1.00 0.00 H new ATOM 0 HE2 TYR A 52 6.705 -4.213 7.703 1.00 0.00 H new ATOM 0 HH TYR A 52 8.499 -2.927 7.818 1.00 0.00 H new ATOM 727 N GLY A 53 3.061 -1.610 3.404 1.00 0.00 N ATOM 728 CA GLY A 53 3.631 -2.211 2.212 1.00 0.00 C ATOM 729 C GLY A 53 4.827 -1.440 1.690 1.00 0.00 C ATOM 730 O GLY A 53 5.262 -0.467 2.304 1.00 0.00 O ATOM 0 H GLY A 53 3.019 -0.591 3.392 1.00 0.00 H new ATOM 0 HA2 GLY A 53 3.931 -3.235 2.433 1.00 0.00 H new ATOM 0 HA3 GLY A 53 2.869 -2.263 1.435 1.00 0.00 H new ATOM 734 N GLU A 54 5.362 -1.879 0.554 1.00 0.00 N ATOM 735 CA GLU A 54 6.518 -1.225 -0.048 1.00 0.00 C ATOM 736 C GLU A 54 6.386 -1.178 -1.567 1.00 0.00 C ATOM 737 O GLU A 54 5.894 -2.121 -2.189 1.00 0.00 O ATOM 738 CB GLU A 54 7.805 -1.955 0.341 1.00 0.00 C ATOM 739 CG GLU A 54 8.026 -3.249 -0.424 1.00 0.00 C ATOM 740 CD GLU A 54 6.976 -4.298 -0.110 1.00 0.00 C ATOM 741 OE1 GLU A 54 5.885 -4.244 -0.715 1.00 0.00 O ATOM 742 OE2 GLU A 54 7.246 -5.172 0.740 1.00 0.00 O ATOM 0 H GLU A 54 5.013 -2.684 0.033 1.00 0.00 H new ATOM 0 HA GLU A 54 6.561 -0.203 0.328 1.00 0.00 H new ATOM 0 HB2 GLU A 54 8.654 -1.293 0.171 1.00 0.00 H new ATOM 0 HB3 GLU A 54 7.780 -2.174 1.409 1.00 0.00 H new ATOM 0 HG2 GLU A 54 8.018 -3.040 -1.494 1.00 0.00 H new ATOM 0 HG3 GLU A 54 9.013 -3.645 -0.184 1.00 0.00 H new ATOM 749 N LEU A 55 6.828 -0.074 -2.159 1.00 0.00 N ATOM 750 CA LEU A 55 6.760 0.098 -3.607 1.00 0.00 C ATOM 751 C LEU A 55 8.001 0.813 -4.129 1.00 0.00 C ATOM 752 O LEU A 55 8.176 2.012 -3.916 1.00 0.00 O ATOM 753 CB LEU A 55 5.505 0.886 -3.988 1.00 0.00 C ATOM 754 CG LEU A 55 5.322 1.177 -5.478 1.00 0.00 C ATOM 755 CD1 LEU A 55 4.643 0.007 -6.171 1.00 0.00 C ATOM 756 CD2 LEU A 55 4.521 2.456 -5.677 1.00 0.00 C ATOM 0 H LEU A 55 7.237 0.716 -1.659 1.00 0.00 H new ATOM 0 HA LEU A 55 6.714 -0.890 -4.064 1.00 0.00 H new ATOM 0 HB2 LEU A 55 4.633 0.334 -3.636 1.00 0.00 H new ATOM 0 HB3 LEU A 55 5.519 1.835 -3.452 1.00 0.00 H new ATOM 0 HG LEU A 55 6.306 1.315 -5.925 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.521 0.232 -7.230 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.255 -0.888 -6.058 1.00 0.00 H new ATOM 0 HD13 LEU A 55 3.665 -0.164 -5.722 1.00 0.00 H new ATOM 0 HD21 LEU A 55 4.400 2.648 -6.743 1.00 0.00 H new ATOM 0 HD22 LEU A 55 3.540 2.347 -5.215 1.00 0.00 H new ATOM 0 HD23 LEU A 55 5.048 3.291 -5.216 1.00 0.00 H new ATOM 768 N GLY A 56 8.861 0.068 -4.818 1.00 0.00 N ATOM 769 CA GLY A 56 10.075 0.648 -5.362 1.00 0.00 C ATOM 770 C GLY A 56 11.258 0.503 -4.426 1.00 0.00 C ATOM 771 O GLY A 56 12.240 1.236 -4.536 1.00 0.00 O ATOM 0 H GLY A 56 8.738 -0.926 -5.009 1.00 0.00 H new ATOM 0 HA2 GLY A 56 10.308 0.169 -6.313 1.00 0.00 H new ATOM 0 HA3 GLY A 56 9.907 1.705 -5.569 1.00 0.00 H new ATOM 775 N GLY A 57 11.164 -0.445 -3.498 1.00 0.00 N ATOM 776 CA GLY A 57 12.240 -0.665 -2.550 1.00 0.00 C ATOM 777 C GLY A 57 12.161 0.266 -1.356 1.00 0.00 C ATOM 778 O GLY A 57 13.170 0.540 -0.705 1.00 0.00 O ATOM 0 H GLY A 57 10.361 -1.064 -3.386 1.00 0.00 H new ATOM 0 HA2 GLY A 57 12.209 -1.698 -2.204 1.00 0.00 H new ATOM 0 HA3 GLY A 57 13.197 -0.526 -3.053 1.00 0.00 H new ATOM 782 N HIS A 58 10.959 0.755 -1.068 1.00 0.00 N ATOM 783 CA HIS A 58 10.752 1.662 0.056 1.00 0.00 C ATOM 784 C HIS A 58 9.477 1.305 0.814 1.00 0.00 C ATOM 785 O HIS A 58 8.383 1.321 0.250 1.00 0.00 O ATOM 786 CB HIS A 58 10.679 3.108 -0.436 1.00 0.00 C ATOM 787 CG HIS A 58 11.788 3.479 -1.371 1.00 0.00 C ATOM 788 ND1 HIS A 58 13.082 3.709 -0.951 1.00 0.00 N ATOM 789 CD2 HIS A 58 11.792 3.659 -2.712 1.00 0.00 C ATOM 790 CE1 HIS A 58 13.833 4.016 -1.993 1.00 0.00 C ATOM 791 NE2 HIS A 58 13.074 3.992 -3.075 1.00 0.00 N ATOM 0 H HIS A 58 10.114 0.539 -1.597 1.00 0.00 H new ATOM 0 HA HIS A 58 11.598 1.559 0.735 1.00 0.00 H new ATOM 0 HB2 HIS A 58 9.724 3.265 -0.938 1.00 0.00 H new ATOM 0 HB3 HIS A 58 10.701 3.777 0.424 1.00 0.00 H new ATOM 0 HD2 HIS A 58 10.944 3.559 -3.374 1.00 0.00 H new ATOM 0 HE1 HIS A 58 14.888 4.247 -1.966 1.00 0.00 H new ATOM 0 HE2 HIS A 58 13.389 4.189 -4.025 1.00 0.00 H new ATOM 799 N ARG A 59 9.627 0.981 2.094 1.00 0.00 N ATOM 800 CA ARG A 59 8.488 0.618 2.929 1.00 0.00 C ATOM 801 C ARG A 59 7.816 1.863 3.503 1.00 0.00 C ATOM 802 O ARG A 59 8.402 2.944 3.521 1.00 0.00 O ATOM 803 CB ARG A 59 8.934 -0.303 4.065 1.00 0.00 C ATOM 804 CG ARG A 59 9.292 -1.707 3.606 1.00 0.00 C ATOM 805 CD ARG A 59 10.279 -2.370 4.554 1.00 0.00 C ATOM 806 NE ARG A 59 10.964 -3.498 3.930 1.00 0.00 N ATOM 807 CZ ARG A 59 11.941 -4.180 4.517 1.00 0.00 C ATOM 808 NH1 ARG A 59 12.346 -3.850 5.736 1.00 0.00 N ATOM 809 NH2 ARG A 59 12.516 -5.195 3.885 1.00 0.00 N ATOM 0 H ARG A 59 10.526 0.962 2.576 1.00 0.00 H new ATOM 0 HA ARG A 59 7.766 0.091 2.306 1.00 0.00 H new ATOM 0 HB2 ARG A 59 9.798 0.139 4.562 1.00 0.00 H new ATOM 0 HB3 ARG A 59 8.137 -0.364 4.806 1.00 0.00 H new ATOM 0 HG2 ARG A 59 8.387 -2.311 3.541 1.00 0.00 H new ATOM 0 HG3 ARG A 59 9.720 -1.665 2.605 1.00 0.00 H new ATOM 0 HD2 ARG A 59 11.015 -1.636 4.883 1.00 0.00 H new ATOM 0 HD3 ARG A 59 9.752 -2.713 5.444 1.00 0.00 H new ATOM 0 HE ARG A 59 10.677 -3.778 2.992 1.00 0.00 H new ATOM 0 HH11 ARG A 59 11.907 -3.070 6.226 1.00 0.00 H new ATOM 0 HH12 ARG A 59 13.097 -4.376 6.184 1.00 0.00 H new ATOM 0 HH21 ARG A 59 12.208 -5.452 2.947 1.00 0.00 H new ATOM 0 HH22 ARG A 59 13.266 -5.718 4.337 1.00 0.00 H new ATOM 823 N GLY A 60 6.582 1.700 3.971 1.00 0.00 N ATOM 824 CA GLY A 60 5.851 2.818 4.538 1.00 0.00 C ATOM 825 C GLY A 60 4.357 2.565 4.594 1.00 0.00 C ATOM 826 O GLY A 60 3.867 1.572 4.055 1.00 0.00 O ATOM 0 H GLY A 60 6.076 0.814 3.968 1.00 0.00 H new ATOM 0 HA2 GLY A 60 6.221 3.017 5.544 1.00 0.00 H new ATOM 0 HA3 GLY A 60 6.043 3.712 3.945 1.00 0.00 H new ATOM 830 N LEU A 61 3.631 3.464 5.249 1.00 0.00 N ATOM 831 CA LEU A 61 2.183 3.333 5.375 1.00 0.00 C ATOM 832 C LEU A 61 1.481 3.799 4.104 1.00 0.00 C ATOM 833 O LEU A 61 1.722 4.905 3.619 1.00 0.00 O ATOM 834 CB LEU A 61 1.681 4.140 6.574 1.00 0.00 C ATOM 835 CG LEU A 61 1.904 3.510 7.948 1.00 0.00 C ATOM 836 CD1 LEU A 61 1.500 4.476 9.051 1.00 0.00 C ATOM 837 CD2 LEU A 61 1.129 2.206 8.069 1.00 0.00 C ATOM 0 H LEU A 61 4.021 4.291 5.701 1.00 0.00 H new ATOM 0 HA LEU A 61 1.950 2.280 5.530 1.00 0.00 H new ATOM 0 HB2 LEU A 61 2.169 5.115 6.560 1.00 0.00 H new ATOM 0 HB3 LEU A 61 0.613 4.316 6.446 1.00 0.00 H new ATOM 0 HG LEU A 61 2.966 3.290 8.057 1.00 0.00 H new ATOM 0 HD11 LEU A 61 1.666 4.009 10.022 1.00 0.00 H new ATOM 0 HD12 LEU A 61 2.099 5.384 8.977 1.00 0.00 H new ATOM 0 HD13 LEU A 61 0.445 4.728 8.945 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.300 1.771 9.054 1.00 0.00 H new ATOM 0 HD22 LEU A 61 0.065 2.402 7.938 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.467 1.509 7.302 1.00 0.00 H new ATOM 849 N VAL A 62 0.611 2.949 3.569 1.00 0.00 N ATOM 850 CA VAL A 62 -0.129 3.275 2.356 1.00 0.00 C ATOM 851 C VAL A 62 -1.624 3.381 2.635 1.00 0.00 C ATOM 852 O VAL A 62 -2.143 2.812 3.595 1.00 0.00 O ATOM 853 CB VAL A 62 0.102 2.220 1.257 1.00 0.00 C ATOM 854 CG1 VAL A 62 1.451 2.434 0.587 1.00 0.00 C ATOM 855 CG2 VAL A 62 0.002 0.817 1.836 1.00 0.00 C ATOM 0 H VAL A 62 0.401 2.029 3.957 1.00 0.00 H new ATOM 0 HA VAL A 62 0.242 4.239 2.009 1.00 0.00 H new ATOM 0 HB VAL A 62 -0.675 2.332 0.501 1.00 0.00 H new ATOM 0 HG11 VAL A 62 1.597 1.680 -0.186 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.480 3.426 0.136 1.00 0.00 H new ATOM 0 HG13 VAL A 62 2.244 2.350 1.330 1.00 0.00 H new ATOM 0 HG21 VAL A 62 0.168 0.085 1.046 1.00 0.00 H new ATOM 0 HG22 VAL A 62 0.756 0.689 2.613 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.989 0.670 2.265 1.00 0.00 H new ATOM 865 N PRO A 63 -2.335 4.128 1.778 1.00 0.00 N ATOM 866 CA PRO A 63 -3.781 4.327 1.911 1.00 0.00 C ATOM 867 C PRO A 63 -4.570 3.057 1.612 1.00 0.00 C ATOM 868 O PRO A 63 -4.390 2.435 0.566 1.00 0.00 O ATOM 869 CB PRO A 63 -4.089 5.406 0.869 1.00 0.00 C ATOM 870 CG PRO A 63 -3.006 5.272 -0.145 1.00 0.00 C ATOM 871 CD PRO A 63 -1.781 4.836 0.611 1.00 0.00 C ATOM 0 HA PRO A 63 -4.062 4.604 2.927 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -5.071 5.255 0.421 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -4.092 6.400 1.317 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -3.274 4.541 -0.908 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -2.832 6.218 -0.657 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -1.148 4.184 0.009 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -1.169 5.687 0.910 1.00 0.00 H new ATOM 879 N ALA A 64 -5.446 2.679 2.537 1.00 0.00 N ATOM 880 CA ALA A 64 -6.265 1.484 2.371 1.00 0.00 C ATOM 881 C ALA A 64 -7.576 1.811 1.663 1.00 0.00 C ATOM 882 O ALA A 64 -8.486 0.983 1.607 1.00 0.00 O ATOM 883 CB ALA A 64 -6.538 0.839 3.721 1.00 0.00 C ATOM 0 H ALA A 64 -5.607 3.183 3.409 1.00 0.00 H new ATOM 0 HA ALA A 64 -5.713 0.779 1.750 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -7.150 -0.052 3.581 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -5.594 0.561 4.189 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -7.066 1.545 4.362 1.00 0.00 H new ATOM 889 N HIS A 65 -7.667 3.024 1.126 1.00 0.00 N ATOM 890 CA HIS A 65 -8.867 3.460 0.422 1.00 0.00 C ATOM 891 C HIS A 65 -8.565 3.738 -1.047 1.00 0.00 C ATOM 892 O HIS A 65 -9.448 3.650 -1.901 1.00 0.00 O ATOM 893 CB HIS A 65 -9.444 4.713 1.082 1.00 0.00 C ATOM 894 CG HIS A 65 -8.467 5.843 1.178 1.00 0.00 C ATOM 895 ND1 HIS A 65 -7.428 5.866 2.085 1.00 0.00 N ATOM 896 CD2 HIS A 65 -8.373 6.995 0.472 1.00 0.00 C ATOM 897 CE1 HIS A 65 -6.739 6.983 1.934 1.00 0.00 C ATOM 898 NE2 HIS A 65 -7.291 7.685 0.961 1.00 0.00 N ATOM 0 H HIS A 65 -6.924 3.722 1.165 1.00 0.00 H new ATOM 0 HA HIS A 65 -9.602 2.657 0.478 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -10.315 5.044 0.516 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -9.792 4.459 2.083 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -9.027 7.312 -0.327 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.872 7.273 2.509 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -6.966 8.592 0.627 1.00 0.00 H new ATOM 906 N LEU A 66 -7.313 4.076 -1.335 1.00 0.00 N ATOM 907 CA LEU A 66 -6.894 4.368 -2.701 1.00 0.00 C ATOM 908 C LEU A 66 -6.535 3.087 -3.447 1.00 0.00 C ATOM 909 O LEU A 66 -6.626 3.023 -4.674 1.00 0.00 O ATOM 910 CB LEU A 66 -5.696 5.320 -2.696 1.00 0.00 C ATOM 911 CG LEU A 66 -5.930 6.689 -2.055 1.00 0.00 C ATOM 912 CD1 LEU A 66 -4.635 7.484 -2.007 1.00 0.00 C ATOM 913 CD2 LEU A 66 -7.002 7.457 -2.815 1.00 0.00 C ATOM 0 H LEU A 66 -6.570 4.155 -0.640 1.00 0.00 H new ATOM 0 HA LEU A 66 -7.728 4.845 -3.216 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -4.872 4.833 -2.174 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -5.375 5.473 -3.726 1.00 0.00 H new ATOM 0 HG LEU A 66 -6.276 6.536 -1.033 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -4.821 8.455 -1.548 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -3.896 6.940 -1.419 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -4.259 7.628 -3.020 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -7.156 8.429 -2.345 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -6.684 7.600 -3.848 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -7.935 6.894 -2.797 1.00 0.00 H new ATOM 925 N LEU A 67 -6.130 2.066 -2.698 1.00 0.00 N ATOM 926 CA LEU A 67 -5.760 0.784 -3.288 1.00 0.00 C ATOM 927 C LEU A 67 -6.992 0.046 -3.802 1.00 0.00 C ATOM 928 O LEU A 67 -8.124 0.407 -3.480 1.00 0.00 O ATOM 929 CB LEU A 67 -5.026 -0.079 -2.261 1.00 0.00 C ATOM 930 CG LEU A 67 -3.607 0.365 -1.903 1.00 0.00 C ATOM 931 CD1 LEU A 67 -2.987 -0.589 -0.894 1.00 0.00 C ATOM 932 CD2 LEU A 67 -2.745 0.454 -3.154 1.00 0.00 C ATOM 0 H LEU A 67 -6.050 2.101 -1.682 1.00 0.00 H new ATOM 0 HA LEU A 67 -5.097 0.977 -4.131 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -5.619 -0.104 -1.347 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.981 -1.100 -2.640 1.00 0.00 H new ATOM 0 HG LEU A 67 -3.660 1.355 -1.450 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.978 -0.257 -0.652 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -3.592 -0.603 0.013 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -2.947 -1.592 -1.319 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.739 0.771 -2.881 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.699 -0.523 -3.635 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.179 1.178 -3.844 1.00 0.00 H new ATOM 944 N ASP A 68 -6.763 -0.992 -4.599 1.00 0.00 N ATOM 945 CA ASP A 68 -7.854 -1.784 -5.155 1.00 0.00 C ATOM 946 C ASP A 68 -7.548 -3.275 -5.057 1.00 0.00 C ATOM 947 O ASP A 68 -6.429 -3.709 -5.335 1.00 0.00 O ATOM 948 CB ASP A 68 -8.103 -1.397 -6.613 1.00 0.00 C ATOM 949 CG ASP A 68 -9.492 -1.780 -7.086 1.00 0.00 C ATOM 950 OD1 ASP A 68 -9.662 -2.922 -7.562 1.00 0.00 O ATOM 951 OD2 ASP A 68 -10.408 -0.938 -6.980 1.00 0.00 O ATOM 0 H ASP A 68 -5.832 -1.305 -4.874 1.00 0.00 H new ATOM 0 HA ASP A 68 -8.753 -1.577 -4.574 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -7.967 -0.322 -6.729 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -7.360 -1.882 -7.246 1.00 0.00 H new ATOM 956 N HIS A 69 -8.548 -4.055 -4.660 1.00 0.00 N ATOM 957 CA HIS A 69 -8.385 -5.499 -4.525 1.00 0.00 C ATOM 958 C HIS A 69 -8.472 -6.185 -5.885 1.00 0.00 C ATOM 959 O HIS A 69 -9.559 -6.351 -6.438 1.00 0.00 O ATOM 960 CB HIS A 69 -9.447 -6.067 -3.584 1.00 0.00 C ATOM 961 CG HIS A 69 -9.441 -5.440 -2.224 1.00 0.00 C ATOM 962 ND1 HIS A 69 -9.858 -4.147 -1.989 1.00 0.00 N ATOM 963 CD2 HIS A 69 -9.066 -5.937 -1.022 1.00 0.00 C ATOM 964 CE1 HIS A 69 -9.739 -3.875 -0.702 1.00 0.00 C ATOM 965 NE2 HIS A 69 -9.260 -4.945 -0.093 1.00 0.00 N ATOM 0 H HIS A 69 -9.480 -3.712 -4.426 1.00 0.00 H new ATOM 0 HA HIS A 69 -7.398 -5.691 -4.104 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -10.430 -5.929 -4.034 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -9.292 -7.141 -3.480 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -8.685 -6.929 -0.830 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -9.990 -2.938 -0.228 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -9.066 -5.022 0.905 1.00 0.00 H new ATOM 973 N MET A 70 -7.320 -6.580 -6.418 1.00 0.00 N ATOM 974 CA MET A 70 -7.268 -7.248 -7.713 1.00 0.00 C ATOM 975 C MET A 70 -8.145 -8.496 -7.716 1.00 0.00 C ATOM 976 O MET A 70 -8.460 -9.048 -6.662 1.00 0.00 O ATOM 977 CB MET A 70 -5.825 -7.623 -8.059 1.00 0.00 C ATOM 978 CG MET A 70 -5.086 -6.544 -8.832 1.00 0.00 C ATOM 979 SD MET A 70 -3.695 -7.196 -9.776 1.00 0.00 S ATOM 980 CE MET A 70 -2.330 -6.800 -8.686 1.00 0.00 C ATOM 0 H MET A 70 -6.411 -6.449 -5.974 1.00 0.00 H new ATOM 0 HA MET A 70 -7.647 -6.557 -8.466 1.00 0.00 H new ATOM 0 HB2 MET A 70 -5.282 -7.835 -7.138 1.00 0.00 H new ATOM 0 HB3 MET A 70 -5.828 -8.542 -8.646 1.00 0.00 H new ATOM 0 HG2 MET A 70 -5.780 -6.048 -9.511 1.00 0.00 H new ATOM 0 HG3 MET A 70 -4.725 -5.787 -8.136 1.00 0.00 H new ATOM 0 HE1 MET A 70 -1.555 -6.279 -9.248 1.00 0.00 H new ATOM 0 HE2 MET A 70 -2.684 -6.161 -7.877 1.00 0.00 H new ATOM 0 HE3 MET A 70 -1.919 -7.719 -8.268 1.00 0.00 H new