USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 493 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 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 53:sc= 0.773 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.0374 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0469) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 144:sc= 0.134 (180deg=0) USER MOD Single : A 48 ASN : amide:sc= -0.256 K(o=-0.26,f=-0.86) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 58 ASN : amide:sc= 0.252 X(o=0.25,f=-0.049) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 67 ASN : amide:sc= -0.275 X(o=-0.27,f=-0.69!) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 78 N PRO A 9 -1.157 -11.337 8.142 1.00 0.00 N ATOM 79 CA PRO A 9 -2.328 -11.203 9.014 1.00 0.00 C ATOM 80 C PRO A 9 -3.621 -11.612 8.315 1.00 0.00 C ATOM 81 O PRO A 9 -3.668 -11.791 7.097 1.00 0.00 O ATOM 82 CB PRO A 9 -2.352 -9.711 9.350 1.00 0.00 C ATOM 83 CG PRO A 9 -1.650 -9.055 8.213 1.00 0.00 C ATOM 84 CD PRO A 9 -0.599 -10.029 7.756 1.00 0.00 C ATOM 0 HA PRO A 9 -2.260 -11.850 9.889 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.374 -9.344 9.449 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.848 -9.510 10.295 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.345 -8.825 7.406 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.199 -8.113 8.524 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.432 -9.965 6.681 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.360 -9.842 8.240 1.00 0.00 H new ATOM 92 N PRO A 10 -4.697 -11.765 9.101 1.00 0.00 N ATOM 93 CA PRO A 10 -6.010 -12.153 8.578 1.00 0.00 C ATOM 94 C PRO A 10 -6.653 -11.049 7.746 1.00 0.00 C ATOM 95 O PRO A 10 -7.144 -11.294 6.643 1.00 0.00 O ATOM 96 CB PRO A 10 -6.831 -12.416 9.843 1.00 0.00 C ATOM 97 CG PRO A 10 -6.180 -11.589 10.896 1.00 0.00 C ATOM 98 CD PRO A 10 -4.714 -11.569 10.560 1.00 0.00 C ATOM 0 HA PRO A 10 -5.945 -13.011 7.909 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -7.874 -12.131 9.704 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -6.822 -13.473 10.108 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.591 -10.580 10.909 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -6.348 -12.014 11.885 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -4.249 -10.625 10.844 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -4.172 -12.360 11.078 1.00 0.00 H new ATOM 106 N TRP A 11 -6.645 -9.832 8.279 1.00 0.00 N ATOM 107 CA TRP A 11 -7.229 -8.689 7.584 1.00 0.00 C ATOM 108 C TRP A 11 -6.621 -8.530 6.196 1.00 0.00 C ATOM 109 O TRP A 11 -7.324 -8.234 5.230 1.00 0.00 O ATOM 110 CB TRP A 11 -7.018 -7.411 8.397 1.00 0.00 C ATOM 111 CG TRP A 11 -5.588 -6.970 8.450 1.00 0.00 C ATOM 112 CD1 TRP A 11 -4.692 -7.212 9.452 1.00 0.00 C ATOM 113 CD2 TRP A 11 -4.888 -6.208 7.460 1.00 0.00 C ATOM 114 NE1 TRP A 11 -3.478 -6.646 9.144 1.00 0.00 N ATOM 115 CE2 TRP A 11 -3.572 -6.025 7.927 1.00 0.00 C ATOM 116 CE3 TRP A 11 -5.246 -5.664 6.223 1.00 0.00 C ATOM 117 CZ2 TRP A 11 -2.616 -5.321 7.201 1.00 0.00 C ATOM 118 CZ3 TRP A 11 -4.296 -4.965 5.503 1.00 0.00 C ATOM 119 CH2 TRP A 11 -2.993 -4.799 5.994 1.00 0.00 C ATOM 0 H TRP A 11 -6.241 -9.611 9.189 1.00 0.00 H new ATOM 0 HA TRP A 11 -8.298 -8.868 7.474 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -7.621 -6.612 7.967 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -7.379 -7.572 9.413 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -4.906 -7.767 10.354 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -2.642 -6.683 9.727 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -6.247 -5.788 5.837 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.612 -5.191 7.577 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -4.561 -4.540 4.546 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -2.273 -4.248 5.408 1.00 0.00 H new ATOM 130 N ALA A 12 -5.310 -8.728 6.101 1.00 0.00 N ATOM 131 CA ALA A 12 -4.609 -8.608 4.830 1.00 0.00 C ATOM 132 C ALA A 12 -5.341 -9.361 3.725 1.00 0.00 C ATOM 133 O ALA A 12 -6.058 -10.331 3.972 1.00 0.00 O ATOM 134 CB ALA A 12 -3.181 -9.119 4.964 1.00 0.00 C ATOM 0 H ALA A 12 -4.712 -8.972 6.891 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.582 -7.553 4.557 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.669 -9.023 4.007 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.654 -8.533 5.717 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.196 -10.167 5.264 1.00 0.00 H new ATOM 140 N PRO A 13 -5.160 -8.907 2.477 1.00 0.00 N ATOM 141 CA PRO A 13 -5.795 -9.525 1.308 1.00 0.00 C ATOM 142 C PRO A 13 -5.220 -10.903 0.997 1.00 0.00 C ATOM 143 O PRO A 13 -4.035 -11.155 1.212 1.00 0.00 O ATOM 144 CB PRO A 13 -5.482 -8.546 0.175 1.00 0.00 C ATOM 145 CG PRO A 13 -4.239 -7.849 0.609 1.00 0.00 C ATOM 146 CD PRO A 13 -4.317 -7.756 2.108 1.00 0.00 C ATOM 0 HA PRO A 13 -6.861 -9.691 1.463 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -5.333 -9.069 -0.770 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -6.299 -7.841 0.024 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.353 -8.402 0.298 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.170 -6.858 0.160 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.330 -7.817 2.566 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.760 -6.814 2.430 1.00 0.00 H new ATOM 154 N ARG A 14 -6.069 -11.790 0.487 1.00 0.00 N ATOM 155 CA ARG A 14 -5.645 -13.143 0.145 1.00 0.00 C ATOM 156 C ARG A 14 -4.369 -13.117 -0.692 1.00 0.00 C ATOM 157 O ARG A 14 -3.355 -13.705 -0.314 1.00 0.00 O ATOM 158 CB ARG A 14 -6.754 -13.871 -0.616 1.00 0.00 C ATOM 159 CG ARG A 14 -7.370 -13.042 -1.733 1.00 0.00 C ATOM 160 CD ARG A 14 -8.837 -13.389 -1.937 1.00 0.00 C ATOM 161 NE ARG A 14 -9.571 -12.299 -2.574 1.00 0.00 N ATOM 162 CZ ARG A 14 -10.896 -12.270 -2.683 1.00 0.00 C ATOM 163 NH1 ARG A 14 -11.625 -13.265 -2.198 1.00 0.00 N ATOM 164 NH2 ARG A 14 -11.492 -11.244 -3.277 1.00 0.00 N ATOM 0 H ARG A 14 -7.053 -11.596 0.302 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.440 -13.678 1.072 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.350 -14.791 -1.038 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.537 -14.159 0.086 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.275 -11.982 -1.497 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.822 -13.213 -2.660 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.916 -14.287 -2.550 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -9.293 -13.620 -0.974 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.038 -11.517 -2.956 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -11.170 -14.055 -1.740 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -12.641 -13.241 -2.283 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.934 -10.476 -3.651 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -12.508 -11.223 -3.360 1.00 0.00 H new ATOM 178 N SER A 15 -4.428 -12.434 -1.831 1.00 0.00 N ATOM 179 CA SER A 15 -3.279 -12.336 -2.724 1.00 0.00 C ATOM 180 C SER A 15 -3.072 -10.897 -3.185 1.00 0.00 C ATOM 181 O SER A 15 -4.026 -10.127 -3.301 1.00 0.00 O ATOM 182 CB SER A 15 -3.470 -13.250 -3.936 1.00 0.00 C ATOM 183 OG SER A 15 -2.338 -13.210 -4.787 1.00 0.00 O ATOM 0 H SER A 15 -5.259 -11.940 -2.157 1.00 0.00 H new ATOM 0 HA SER A 15 -2.393 -12.654 -2.174 1.00 0.00 H new ATOM 0 HB2 SER A 15 -3.641 -14.273 -3.601 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.357 -12.944 -4.491 1.00 0.00 H new ATOM 0 HG SER A 15 -2.484 -13.803 -5.553 1.00 0.00 H new ATOM 189 N TYR A 16 -1.820 -10.541 -3.449 1.00 0.00 N ATOM 190 CA TYR A 16 -1.484 -9.195 -3.896 1.00 0.00 C ATOM 191 C TYR A 16 -0.263 -9.213 -4.811 1.00 0.00 C ATOM 192 O TYR A 16 0.521 -10.162 -4.801 1.00 0.00 O ATOM 193 CB TYR A 16 -1.221 -8.287 -2.693 1.00 0.00 C ATOM 194 CG TYR A 16 -0.152 -8.810 -1.762 1.00 0.00 C ATOM 195 CD1 TYR A 16 1.172 -8.904 -2.173 1.00 0.00 C ATOM 196 CD2 TYR A 16 -0.466 -9.210 -0.468 1.00 0.00 C ATOM 197 CE1 TYR A 16 2.151 -9.383 -1.325 1.00 0.00 C ATOM 198 CE2 TYR A 16 0.507 -9.688 0.388 1.00 0.00 C ATOM 199 CZ TYR A 16 1.814 -9.774 -0.046 1.00 0.00 C ATOM 200 OH TYR A 16 2.787 -10.249 0.803 1.00 0.00 O ATOM 0 H TYR A 16 -1.020 -11.167 -3.361 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.331 -8.804 -4.460 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.928 -7.300 -3.051 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.148 -8.161 -2.134 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.440 -8.597 -3.173 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.488 -9.146 -0.126 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.175 -9.451 -1.661 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.246 -9.993 1.391 1.00 0.00 H new ATOM 0 HH TYR A 16 2.384 -10.480 1.666 1.00 0.00 H new ATOM 210 N LEU A 17 -0.110 -8.155 -5.600 1.00 0.00 N ATOM 211 CA LEU A 17 1.016 -8.047 -6.523 1.00 0.00 C ATOM 212 C LEU A 17 2.332 -7.914 -5.762 1.00 0.00 C ATOM 213 O LEU A 17 3.218 -8.757 -5.887 1.00 0.00 O ATOM 214 CB LEU A 17 0.826 -6.845 -7.450 1.00 0.00 C ATOM 215 CG LEU A 17 -0.163 -7.035 -8.600 1.00 0.00 C ATOM 216 CD1 LEU A 17 -0.479 -5.700 -9.258 1.00 0.00 C ATOM 217 CD2 LEU A 17 0.389 -8.017 -9.623 1.00 0.00 C ATOM 0 H LEU A 17 -0.750 -7.361 -5.620 1.00 0.00 H new ATOM 0 HA LEU A 17 1.054 -8.957 -7.121 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.496 -5.997 -6.850 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.796 -6.579 -7.871 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.087 -7.446 -8.194 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.184 -5.855 -10.074 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.918 -5.026 -8.522 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.439 -5.261 -9.650 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.329 -8.139 -10.434 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.328 -7.635 -10.024 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.564 -8.981 -9.145 1.00 0.00 H new ATOM 229 N GLU A 18 2.449 -6.851 -4.973 1.00 0.00 N ATOM 230 CA GLU A 18 3.656 -6.609 -4.192 1.00 0.00 C ATOM 231 C GLU A 18 3.324 -5.898 -2.882 1.00 0.00 C ATOM 232 O GLU A 18 2.175 -5.534 -2.634 1.00 0.00 O ATOM 233 CB GLU A 18 4.654 -5.776 -4.998 1.00 0.00 C ATOM 234 CG GLU A 18 4.200 -4.346 -5.238 1.00 0.00 C ATOM 235 CD GLU A 18 5.346 -3.424 -5.606 1.00 0.00 C ATOM 236 OE1 GLU A 18 6.128 -3.059 -4.703 1.00 0.00 O ATOM 237 OE2 GLU A 18 5.461 -3.067 -6.797 1.00 0.00 O ATOM 0 H GLU A 18 1.723 -6.144 -4.858 1.00 0.00 H new ATOM 0 HA GLU A 18 4.105 -7.574 -3.958 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.609 -5.762 -4.474 1.00 0.00 H new ATOM 0 HB3 GLU A 18 4.825 -6.260 -5.959 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.458 -4.334 -6.036 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.709 -3.969 -4.341 1.00 0.00 H new ATOM 244 N LYS A 19 4.338 -5.704 -2.047 1.00 0.00 N ATOM 245 CA LYS A 19 4.158 -5.037 -0.765 1.00 0.00 C ATOM 246 C LYS A 19 5.043 -3.798 -0.665 1.00 0.00 C ATOM 247 O LYS A 19 6.107 -3.733 -1.280 1.00 0.00 O ATOM 248 CB LYS A 19 4.477 -5.998 0.383 1.00 0.00 C ATOM 249 CG LYS A 19 4.232 -5.404 1.760 1.00 0.00 C ATOM 250 CD LYS A 19 4.919 -6.214 2.847 1.00 0.00 C ATOM 251 CE LYS A 19 5.103 -5.398 4.118 1.00 0.00 C ATOM 252 NZ LYS A 19 6.293 -5.843 4.894 1.00 0.00 N ATOM 0 H LYS A 19 5.295 -6.000 -2.236 1.00 0.00 H new ATOM 0 HA LYS A 19 3.116 -4.724 -0.691 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.871 -6.897 0.272 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.520 -6.305 0.309 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.597 -4.377 1.785 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.160 -5.366 1.956 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.329 -7.104 3.067 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.890 -6.556 2.489 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.210 -4.344 3.861 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.211 -5.486 4.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.384 -5.263 5.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.180 -6.842 5.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.148 -5.736 4.311 1.00 0.00 H new ATOM 266 N VAL A 20 4.598 -2.819 0.115 1.00 0.00 N ATOM 267 CA VAL A 20 5.351 -1.584 0.298 1.00 0.00 C ATOM 268 C VAL A 20 5.187 -1.044 1.713 1.00 0.00 C ATOM 269 O VAL A 20 4.448 -1.606 2.523 1.00 0.00 O ATOM 270 CB VAL A 20 4.908 -0.502 -0.706 1.00 0.00 C ATOM 271 CG1 VAL A 20 5.201 -0.945 -2.132 1.00 0.00 C ATOM 272 CG2 VAL A 20 3.430 -0.188 -0.531 1.00 0.00 C ATOM 0 H VAL A 20 3.719 -2.857 0.631 1.00 0.00 H new ATOM 0 HA VAL A 20 6.400 -1.825 0.123 1.00 0.00 H new ATOM 0 HB VAL A 20 5.476 0.407 -0.509 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.882 -0.169 -2.827 1.00 0.00 H new ATOM 0 HG12 VAL A 20 6.271 -1.117 -2.247 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.660 -1.867 -2.345 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.133 0.578 -1.248 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.844 -1.091 -0.701 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.252 0.174 0.482 1.00 0.00 H new ATOM 282 N VAL A 21 5.882 0.051 2.008 1.00 0.00 N ATOM 283 CA VAL A 21 5.813 0.669 3.326 1.00 0.00 C ATOM 284 C VAL A 21 5.717 2.187 3.218 1.00 0.00 C ATOM 285 O VAL A 21 6.388 2.803 2.390 1.00 0.00 O ATOM 286 CB VAL A 21 7.039 0.303 4.182 1.00 0.00 C ATOM 287 CG1 VAL A 21 8.322 0.769 3.507 1.00 0.00 C ATOM 288 CG2 VAL A 21 6.915 0.900 5.575 1.00 0.00 C ATOM 0 H VAL A 21 6.499 0.528 1.351 1.00 0.00 H new ATOM 0 HA VAL A 21 4.914 0.285 3.808 1.00 0.00 H new ATOM 0 HB VAL A 21 7.080 -0.782 4.278 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.177 0.501 4.127 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.416 0.289 2.533 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.293 1.851 3.377 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.791 0.631 6.166 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.847 1.985 5.501 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.018 0.512 6.058 1.00 0.00 H new ATOM 298 N ALA A 22 4.879 2.782 4.059 1.00 0.00 N ATOM 299 CA ALA A 22 4.696 4.228 4.060 1.00 0.00 C ATOM 300 C ALA A 22 5.833 4.925 4.799 1.00 0.00 C ATOM 301 O ALA A 22 5.744 5.176 6.000 1.00 0.00 O ATOM 302 CB ALA A 22 3.358 4.592 4.684 1.00 0.00 C ATOM 0 H ALA A 22 4.316 2.285 4.749 1.00 0.00 H new ATOM 0 HA ALA A 22 4.706 4.570 3.025 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.236 5.675 4.677 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.552 4.133 4.111 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.325 4.229 5.711 1.00 0.00 H new ATOM 308 N ILE A 23 6.903 5.235 4.073 1.00 0.00 N ATOM 309 CA ILE A 23 8.057 5.902 4.660 1.00 0.00 C ATOM 310 C ILE A 23 7.694 7.301 5.149 1.00 0.00 C ATOM 311 O ILE A 23 8.301 7.819 6.085 1.00 0.00 O ATOM 312 CB ILE A 23 9.219 6.009 3.654 1.00 0.00 C ATOM 313 CG1 ILE A 23 8.744 6.676 2.361 1.00 0.00 C ATOM 314 CG2 ILE A 23 9.796 4.630 3.363 1.00 0.00 C ATOM 315 CD1 ILE A 23 9.870 7.052 1.426 1.00 0.00 C ATOM 0 H ILE A 23 6.993 5.034 3.077 1.00 0.00 H new ATOM 0 HA ILE A 23 8.375 5.294 5.507 1.00 0.00 H new ATOM 0 HB ILE A 23 10.004 6.626 4.092 1.00 0.00 H new ATOM 0 HG12 ILE A 23 8.063 6.001 1.843 1.00 0.00 H new ATOM 0 HG13 ILE A 23 8.176 7.572 2.611 1.00 0.00 H new ATOM 0 HG21 ILE A 23 10.616 4.722 2.651 1.00 0.00 H new ATOM 0 HG22 ILE A 23 10.166 4.188 4.288 1.00 0.00 H new ATOM 0 HG23 ILE A 23 9.019 3.992 2.942 1.00 0.00 H new ATOM 0 HD11 ILE A 23 9.459 7.520 0.531 1.00 0.00 H new ATOM 0 HD12 ILE A 23 10.540 7.752 1.926 1.00 0.00 H new ATOM 0 HD13 ILE A 23 10.424 6.156 1.145 1.00 0.00 H new ATOM 327 N TYR A 24 6.698 7.904 4.511 1.00 0.00 N ATOM 328 CA TYR A 24 6.253 9.243 4.880 1.00 0.00 C ATOM 329 C TYR A 24 4.743 9.276 5.088 1.00 0.00 C ATOM 330 O TYR A 24 4.012 8.444 4.551 1.00 0.00 O ATOM 331 CB TYR A 24 6.653 10.252 3.802 1.00 0.00 C ATOM 332 CG TYR A 24 8.143 10.307 3.548 1.00 0.00 C ATOM 333 CD1 TYR A 24 9.024 10.695 4.550 1.00 0.00 C ATOM 334 CD2 TYR A 24 8.669 9.972 2.306 1.00 0.00 C ATOM 335 CE1 TYR A 24 10.386 10.748 4.322 1.00 0.00 C ATOM 336 CE2 TYR A 24 10.029 10.022 2.071 1.00 0.00 C ATOM 337 CZ TYR A 24 10.883 10.411 3.082 1.00 0.00 C ATOM 338 OH TYR A 24 12.240 10.462 2.850 1.00 0.00 O ATOM 0 H TYR A 24 6.183 7.487 3.736 1.00 0.00 H new ATOM 0 HA TYR A 24 6.737 9.514 5.818 1.00 0.00 H new ATOM 0 HB2 TYR A 24 6.143 9.999 2.872 1.00 0.00 H new ATOM 0 HB3 TYR A 24 6.306 11.243 4.096 1.00 0.00 H new ATOM 0 HD1 TYR A 24 8.638 10.960 5.523 1.00 0.00 H new ATOM 0 HD2 TYR A 24 8.003 9.668 1.512 1.00 0.00 H new ATOM 0 HE1 TYR A 24 11.057 11.052 5.112 1.00 0.00 H new ATOM 0 HE2 TYR A 24 10.422 9.758 1.100 1.00 0.00 H new ATOM 0 HH TYR A 24 12.424 10.193 1.926 1.00 0.00 H new ATOM 348 N ASP A 25 4.281 10.246 5.870 1.00 0.00 N ATOM 349 CA ASP A 25 2.857 10.392 6.148 1.00 0.00 C ATOM 350 C ASP A 25 2.151 11.117 5.007 1.00 0.00 C ATOM 351 O ASP A 25 2.490 12.254 4.677 1.00 0.00 O ATOM 352 CB ASP A 25 2.647 11.151 7.459 1.00 0.00 C ATOM 353 CG ASP A 25 3.031 12.614 7.349 1.00 0.00 C ATOM 354 OD1 ASP A 25 4.240 12.904 7.234 1.00 0.00 O ATOM 355 OD2 ASP A 25 2.121 13.469 7.374 1.00 0.00 O ATOM 0 H ASP A 25 4.872 10.943 6.323 1.00 0.00 H new ATOM 0 HA ASP A 25 2.427 9.395 6.241 1.00 0.00 H new ATOM 0 HB2 ASP A 25 1.601 11.074 7.756 1.00 0.00 H new ATOM 0 HB3 ASP A 25 3.237 10.682 8.246 1.00 0.00 H new ATOM 360 N TYR A 26 1.169 10.452 4.408 1.00 0.00 N ATOM 361 CA TYR A 26 0.418 11.031 3.301 1.00 0.00 C ATOM 362 C TYR A 26 -1.084 10.922 3.547 1.00 0.00 C ATOM 363 O TYR A 26 -1.613 9.832 3.764 1.00 0.00 O ATOM 364 CB TYR A 26 0.784 10.335 1.990 1.00 0.00 C ATOM 365 CG TYR A 26 -0.223 10.560 0.884 1.00 0.00 C ATOM 366 CD1 TYR A 26 -1.369 9.782 0.793 1.00 0.00 C ATOM 367 CD2 TYR A 26 -0.025 11.550 -0.072 1.00 0.00 C ATOM 368 CE1 TYR A 26 -2.292 9.984 -0.217 1.00 0.00 C ATOM 369 CE2 TYR A 26 -0.942 11.760 -1.082 1.00 0.00 C ATOM 370 CZ TYR A 26 -2.074 10.974 -1.151 1.00 0.00 C ATOM 371 OH TYR A 26 -2.989 11.179 -2.158 1.00 0.00 O ATOM 0 H TYR A 26 0.875 9.511 4.671 1.00 0.00 H new ATOM 0 HA TYR A 26 0.680 12.086 3.229 1.00 0.00 H new ATOM 0 HB2 TYR A 26 1.760 10.691 1.659 1.00 0.00 H new ATOM 0 HB3 TYR A 26 0.880 9.264 2.171 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -1.543 9.006 1.523 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.861 12.165 -0.023 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -3.178 9.370 -0.274 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -0.774 12.536 -1.815 1.00 0.00 H new ATOM 0 HH TYR A 26 -3.881 11.301 -1.770 1.00 0.00 H new ATOM 381 N THR A 27 -1.767 12.062 3.509 1.00 0.00 N ATOM 382 CA THR A 27 -3.209 12.097 3.727 1.00 0.00 C ATOM 383 C THR A 27 -3.967 11.809 2.436 1.00 0.00 C ATOM 384 O THR A 27 -3.372 11.718 1.363 1.00 0.00 O ATOM 385 CB THR A 27 -3.659 13.463 4.281 1.00 0.00 C ATOM 386 OG1 THR A 27 -4.972 13.353 4.841 1.00 0.00 O ATOM 387 CG2 THR A 27 -3.656 14.518 3.186 1.00 0.00 C ATOM 0 H THR A 27 -1.345 12.973 3.329 1.00 0.00 H new ATOM 0 HA THR A 27 -3.438 11.323 4.459 1.00 0.00 H new ATOM 0 HB THR A 27 -2.956 13.767 5.057 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.252 14.224 5.193 1.00 0.00 H new ATOM 0 HG21 THR A 27 -3.977 15.474 3.601 1.00 0.00 H new ATOM 0 HG22 THR A 27 -2.649 14.618 2.780 1.00 0.00 H new ATOM 0 HG23 THR A 27 -4.339 14.219 2.391 1.00 0.00 H new ATOM 395 N LYS A 28 -5.282 11.666 2.550 1.00 0.00 N ATOM 396 CA LYS A 28 -6.124 11.391 1.391 1.00 0.00 C ATOM 397 C LYS A 28 -6.956 12.614 1.018 1.00 0.00 C ATOM 398 O LYS A 28 -7.695 13.149 1.845 1.00 0.00 O ATOM 399 CB LYS A 28 -7.046 10.202 1.676 1.00 0.00 C ATOM 400 CG LYS A 28 -8.016 10.446 2.819 1.00 0.00 C ATOM 401 CD LYS A 28 -8.912 9.241 3.057 1.00 0.00 C ATOM 402 CE LYS A 28 -10.263 9.652 3.618 1.00 0.00 C ATOM 403 NZ LYS A 28 -10.196 9.925 5.082 1.00 0.00 N ATOM 0 H LYS A 28 -5.789 11.736 3.433 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.473 11.147 0.551 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -7.612 9.967 0.774 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.437 9.328 1.907 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.459 10.672 3.728 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -8.630 11.319 2.596 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.055 8.702 2.120 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.424 8.554 3.748 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.616 10.543 3.098 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.990 8.863 3.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.137 10.202 5.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.883 9.068 5.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.521 10.696 5.261 1.00 0.00 H new ATOM 417 N ASP A 29 -6.829 13.050 -0.229 1.00 0.00 N ATOM 418 CA ASP A 29 -7.571 14.210 -0.712 1.00 0.00 C ATOM 419 C ASP A 29 -9.003 13.826 -1.074 1.00 0.00 C ATOM 420 O ASP A 29 -9.920 14.643 -0.977 1.00 0.00 O ATOM 421 CB ASP A 29 -6.872 14.820 -1.929 1.00 0.00 C ATOM 422 CG ASP A 29 -7.325 16.239 -2.207 1.00 0.00 C ATOM 423 OD1 ASP A 29 -7.090 17.116 -1.349 1.00 0.00 O ATOM 424 OD2 ASP A 29 -7.915 16.473 -3.281 1.00 0.00 O ATOM 0 H ASP A 29 -6.220 12.619 -0.924 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.602 14.949 0.088 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -5.794 14.811 -1.767 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -7.068 14.201 -2.805 1.00 0.00 H new ATOM 429 N LYS A 30 -9.189 12.578 -1.492 1.00 0.00 N ATOM 430 CA LYS A 30 -10.510 12.086 -1.867 1.00 0.00 C ATOM 431 C LYS A 30 -10.849 10.807 -1.108 1.00 0.00 C ATOM 432 O LYS A 30 -9.961 10.032 -0.753 1.00 0.00 O ATOM 433 CB LYS A 30 -10.570 11.828 -3.375 1.00 0.00 C ATOM 434 CG LYS A 30 -10.406 13.084 -4.214 1.00 0.00 C ATOM 435 CD LYS A 30 -10.624 12.800 -5.690 1.00 0.00 C ATOM 436 CE LYS A 30 -10.010 13.885 -6.562 1.00 0.00 C ATOM 437 NZ LYS A 30 -8.527 13.765 -6.636 1.00 0.00 N ATOM 0 H LYS A 30 -8.442 11.889 -1.580 1.00 0.00 H new ATOM 0 HA LYS A 30 -11.243 12.848 -1.605 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.790 11.117 -3.645 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.525 11.361 -3.618 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.115 13.841 -3.880 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.407 13.494 -4.065 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.186 11.835 -5.945 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.692 12.729 -5.894 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -10.430 13.825 -7.566 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -10.276 14.864 -6.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -8.161 14.422 -7.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.113 13.999 -5.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -8.270 12.791 -6.894 1.00 0.00 H new ATOM 451 N GLU A 31 -12.138 10.594 -0.865 1.00 0.00 N ATOM 452 CA GLU A 31 -12.593 9.408 -0.149 1.00 0.00 C ATOM 453 C GLU A 31 -12.019 8.140 -0.775 1.00 0.00 C ATOM 454 O GLU A 31 -11.835 7.129 -0.097 1.00 0.00 O ATOM 455 CB GLU A 31 -14.121 9.343 -0.146 1.00 0.00 C ATOM 456 CG GLU A 31 -14.731 9.285 -1.536 1.00 0.00 C ATOM 457 CD GLU A 31 -14.780 10.643 -2.209 1.00 0.00 C ATOM 458 OE1 GLU A 31 -15.291 11.597 -1.585 1.00 0.00 O ATOM 459 OE2 GLU A 31 -14.308 10.751 -3.360 1.00 0.00 O ATOM 0 H GLU A 31 -12.885 11.226 -1.153 1.00 0.00 H new ATOM 0 HA GLU A 31 -12.237 9.477 0.879 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -14.438 8.465 0.417 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -14.512 10.216 0.377 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -14.153 8.598 -2.154 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -15.741 8.880 -1.469 1.00 0.00 H new ATOM 466 N ASP A 32 -11.741 8.203 -2.072 1.00 0.00 N ATOM 467 CA ASP A 32 -11.187 7.061 -2.792 1.00 0.00 C ATOM 468 C ASP A 32 -9.740 6.808 -2.380 1.00 0.00 C ATOM 469 O ASP A 32 -9.312 5.661 -2.255 1.00 0.00 O ATOM 470 CB ASP A 32 -11.268 7.294 -4.300 1.00 0.00 C ATOM 471 CG ASP A 32 -11.197 6.002 -5.090 1.00 0.00 C ATOM 472 OD1 ASP A 32 -12.055 5.122 -4.871 1.00 0.00 O ATOM 473 OD2 ASP A 32 -10.281 5.870 -5.929 1.00 0.00 O ATOM 0 H ASP A 32 -11.890 9.032 -2.647 1.00 0.00 H new ATOM 0 HA ASP A 32 -11.777 6.181 -2.536 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -12.199 7.810 -4.536 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -10.454 7.950 -4.608 1.00 0.00 H new ATOM 478 N GLU A 33 -8.993 7.888 -2.171 1.00 0.00 N ATOM 479 CA GLU A 33 -7.594 7.782 -1.777 1.00 0.00 C ATOM 480 C GLU A 33 -7.467 7.177 -0.381 1.00 0.00 C ATOM 481 O GLU A 33 -8.461 6.999 0.324 1.00 0.00 O ATOM 482 CB GLU A 33 -6.925 9.157 -1.811 1.00 0.00 C ATOM 483 CG GLU A 33 -6.796 9.736 -3.210 1.00 0.00 C ATOM 484 CD GLU A 33 -6.506 11.225 -3.201 1.00 0.00 C ATOM 485 OE1 GLU A 33 -5.624 11.653 -2.427 1.00 0.00 O ATOM 486 OE2 GLU A 33 -7.160 11.961 -3.969 1.00 0.00 O ATOM 0 H GLU A 33 -9.333 8.845 -2.268 1.00 0.00 H new ATOM 0 HA GLU A 33 -7.092 7.125 -2.487 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -7.500 9.847 -1.193 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -5.933 9.080 -1.366 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -5.998 9.217 -3.742 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -7.718 9.553 -3.762 1.00 0.00 H new ATOM 493 N LEU A 34 -6.237 6.864 0.011 1.00 0.00 N ATOM 494 CA LEU A 34 -5.978 6.280 1.322 1.00 0.00 C ATOM 495 C LEU A 34 -4.997 7.136 2.117 1.00 0.00 C ATOM 496 O LEU A 34 -4.007 7.629 1.576 1.00 0.00 O ATOM 497 CB LEU A 34 -5.426 4.862 1.170 1.00 0.00 C ATOM 498 CG LEU A 34 -5.754 3.887 2.302 1.00 0.00 C ATOM 499 CD1 LEU A 34 -5.835 2.464 1.775 1.00 0.00 C ATOM 500 CD2 LEU A 34 -4.716 3.989 3.411 1.00 0.00 C ATOM 0 H LEU A 34 -5.404 7.005 -0.560 1.00 0.00 H new ATOM 0 HA LEU A 34 -6.921 6.241 1.867 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -5.805 4.445 0.237 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -4.342 4.924 1.074 1.00 0.00 H new ATOM 0 HG LEU A 34 -6.726 4.155 2.715 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -6.069 1.785 2.595 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -6.616 2.401 1.017 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.878 2.184 1.334 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -4.965 3.288 4.208 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.731 3.748 3.011 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -4.708 5.004 3.809 1.00 0.00 H new ATOM 512 N SER A 35 -5.280 7.310 3.405 1.00 0.00 N ATOM 513 CA SER A 35 -4.424 8.108 4.275 1.00 0.00 C ATOM 514 C SER A 35 -3.659 7.218 5.249 1.00 0.00 C ATOM 515 O SER A 35 -4.209 6.267 5.803 1.00 0.00 O ATOM 516 CB SER A 35 -5.260 9.130 5.048 1.00 0.00 C ATOM 517 OG SER A 35 -4.603 9.530 6.238 1.00 0.00 O ATOM 0 H SER A 35 -6.095 6.909 3.868 1.00 0.00 H new ATOM 0 HA SER A 35 -3.703 8.636 3.651 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.446 10.002 4.421 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.231 8.700 5.292 1.00 0.00 H new ATOM 0 HG SER A 35 -5.157 10.184 6.713 1.00 0.00 H new ATOM 523 N PHE A 36 -2.385 7.535 5.453 1.00 0.00 N ATOM 524 CA PHE A 36 -1.540 6.765 6.359 1.00 0.00 C ATOM 525 C PHE A 36 -0.439 7.639 6.952 1.00 0.00 C ATOM 526 O PHE A 36 -0.259 8.787 6.547 1.00 0.00 O ATOM 527 CB PHE A 36 -0.922 5.572 5.627 1.00 0.00 C ATOM 528 CG PHE A 36 -0.436 5.906 4.245 1.00 0.00 C ATOM 529 CD1 PHE A 36 0.823 6.454 4.054 1.00 0.00 C ATOM 530 CD2 PHE A 36 -1.236 5.670 3.139 1.00 0.00 C ATOM 531 CE1 PHE A 36 1.273 6.761 2.783 1.00 0.00 C ATOM 532 CE2 PHE A 36 -0.790 5.975 1.866 1.00 0.00 C ATOM 533 CZ PHE A 36 0.466 6.521 1.689 1.00 0.00 C ATOM 0 H PHE A 36 -1.914 8.320 5.003 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.165 6.398 7.173 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.088 5.187 6.214 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.661 4.773 5.561 1.00 0.00 H new ATOM 0 HD1 PHE A 36 1.459 6.643 4.906 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -2.219 5.243 3.272 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.255 7.188 2.646 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -1.423 5.786 1.012 1.00 0.00 H new ATOM 0 HZ PHE A 36 0.817 6.760 0.696 1.00 0.00 H new ATOM 543 N GLN A 37 0.295 7.087 7.912 1.00 0.00 N ATOM 544 CA GLN A 37 1.378 7.816 8.561 1.00 0.00 C ATOM 545 C GLN A 37 2.671 7.010 8.530 1.00 0.00 C ATOM 546 O GLN A 37 2.647 5.782 8.456 1.00 0.00 O ATOM 547 CB GLN A 37 1.003 8.147 10.007 1.00 0.00 C ATOM 548 CG GLN A 37 0.782 6.918 10.875 1.00 0.00 C ATOM 549 CD GLN A 37 0.152 7.255 12.211 1.00 0.00 C ATOM 550 OE1 GLN A 37 0.842 7.614 13.165 1.00 0.00 O ATOM 551 NE2 GLN A 37 -1.169 7.140 12.289 1.00 0.00 N ATOM 0 H GLN A 37 0.160 6.137 8.258 1.00 0.00 H new ATOM 0 HA GLN A 37 1.537 8.745 8.013 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.792 8.756 10.448 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.096 8.751 10.009 1.00 0.00 H new ATOM 0 HG2 GLN A 37 0.143 6.212 10.344 1.00 0.00 H new ATOM 0 HG3 GLN A 37 1.737 6.420 11.043 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -1.704 6.839 11.474 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -1.649 7.353 13.164 1.00 0.00 H new ATOM 560 N GLU A 38 3.801 7.709 8.588 1.00 0.00 N ATOM 561 CA GLU A 38 5.104 7.057 8.565 1.00 0.00 C ATOM 562 C GLU A 38 5.079 5.760 9.368 1.00 0.00 C ATOM 563 O GLU A 38 4.735 5.757 10.550 1.00 0.00 O ATOM 564 CB GLU A 38 6.178 7.994 9.123 1.00 0.00 C ATOM 565 CG GLU A 38 7.528 7.325 9.319 1.00 0.00 C ATOM 566 CD GLU A 38 8.371 8.011 10.376 1.00 0.00 C ATOM 567 OE1 GLU A 38 8.657 9.215 10.216 1.00 0.00 O ATOM 568 OE2 GLU A 38 8.745 7.342 11.363 1.00 0.00 O ATOM 0 H GLU A 38 3.839 8.726 8.651 1.00 0.00 H new ATOM 0 HA GLU A 38 5.343 6.818 7.529 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.296 8.841 8.447 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.838 8.394 10.078 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.375 6.283 9.601 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.069 7.323 8.373 1.00 0.00 H new ATOM 575 N GLY A 39 5.444 4.660 8.719 1.00 0.00 N ATOM 576 CA GLY A 39 5.456 3.373 9.388 1.00 0.00 C ATOM 577 C GLY A 39 4.131 2.645 9.267 1.00 0.00 C ATOM 578 O GLY A 39 3.553 2.225 10.269 1.00 0.00 O ATOM 0 H GLY A 39 5.732 4.637 7.741 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.247 2.754 8.965 1.00 0.00 H new ATOM 0 HA3 GLY A 39 5.693 3.517 10.442 1.00 0.00 H new ATOM 582 N ALA A 40 3.649 2.496 8.038 1.00 0.00 N ATOM 583 CA ALA A 40 2.385 1.814 7.791 1.00 0.00 C ATOM 584 C ALA A 40 2.538 0.747 6.711 1.00 0.00 C ATOM 585 O ALA A 40 3.053 1.019 5.627 1.00 0.00 O ATOM 586 CB ALA A 40 1.312 2.820 7.394 1.00 0.00 C ATOM 0 H ALA A 40 4.115 2.838 7.198 1.00 0.00 H new ATOM 0 HA ALA A 40 2.081 1.319 8.713 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.373 2.298 7.212 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.175 3.543 8.198 1.00 0.00 H new ATOM 0 HB3 ALA A 40 1.619 3.340 6.487 1.00 0.00 H new ATOM 592 N ILE A 41 2.089 -0.465 7.018 1.00 0.00 N ATOM 593 CA ILE A 41 2.177 -1.572 6.074 1.00 0.00 C ATOM 594 C ILE A 41 0.999 -1.561 5.104 1.00 0.00 C ATOM 595 O ILE A 41 -0.159 -1.553 5.520 1.00 0.00 O ATOM 596 CB ILE A 41 2.217 -2.930 6.800 1.00 0.00 C ATOM 597 CG1 ILE A 41 3.399 -2.979 7.770 1.00 0.00 C ATOM 598 CG2 ILE A 41 2.303 -4.067 5.793 1.00 0.00 C ATOM 599 CD1 ILE A 41 4.746 -2.985 7.081 1.00 0.00 C ATOM 0 H ILE A 41 1.661 -0.705 7.912 1.00 0.00 H new ATOM 0 HA ILE A 41 3.105 -1.440 5.518 1.00 0.00 H new ATOM 0 HB ILE A 41 1.297 -3.047 7.372 1.00 0.00 H new ATOM 0 HG12 ILE A 41 3.346 -2.120 8.439 1.00 0.00 H new ATOM 0 HG13 ILE A 41 3.313 -3.871 8.390 1.00 0.00 H new ATOM 0 HG21 ILE A 41 2.330 -5.020 6.322 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.432 -4.040 5.139 1.00 0.00 H new ATOM 0 HG23 ILE A 41 3.209 -3.957 5.196 1.00 0.00 H new ATOM 0 HD11 ILE A 41 5.537 -3.021 7.830 1.00 0.00 H new ATOM 0 HD12 ILE A 41 4.820 -3.859 6.433 1.00 0.00 H new ATOM 0 HD13 ILE A 41 4.853 -2.080 6.483 1.00 0.00 H new ATOM 611 N ILE A 42 1.306 -1.565 3.811 1.00 0.00 N ATOM 612 CA ILE A 42 0.273 -1.560 2.782 1.00 0.00 C ATOM 613 C ILE A 42 0.576 -2.582 1.693 1.00 0.00 C ATOM 614 O ILE A 42 1.691 -2.636 1.169 1.00 0.00 O ATOM 615 CB ILE A 42 0.127 -0.167 2.138 1.00 0.00 C ATOM 616 CG1 ILE A 42 -0.217 0.877 3.202 1.00 0.00 C ATOM 617 CG2 ILE A 42 -0.936 -0.196 1.051 1.00 0.00 C ATOM 618 CD1 ILE A 42 0.211 2.280 2.832 1.00 0.00 C ATOM 0 H ILE A 42 2.260 -1.572 3.451 1.00 0.00 H new ATOM 0 HA ILE A 42 -0.663 -1.824 3.274 1.00 0.00 H new ATOM 0 HB ILE A 42 1.078 0.108 1.681 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -1.293 0.868 3.374 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.259 0.597 4.142 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -1.028 0.795 0.605 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.651 -0.915 0.283 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -1.892 -0.489 1.485 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.065 2.967 3.632 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.291 2.305 2.688 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.285 2.580 1.909 1.00 0.00 H new ATOM 630 N TYR A 43 -0.421 -3.390 1.354 1.00 0.00 N ATOM 631 CA TYR A 43 -0.262 -4.413 0.327 1.00 0.00 C ATOM 632 C TYR A 43 -0.771 -3.915 -1.022 1.00 0.00 C ATOM 633 O TYR A 43 -1.964 -3.671 -1.196 1.00 0.00 O ATOM 634 CB TYR A 43 -1.006 -5.688 0.726 1.00 0.00 C ATOM 635 CG TYR A 43 -0.576 -6.247 2.064 1.00 0.00 C ATOM 636 CD1 TYR A 43 0.664 -6.851 2.221 1.00 0.00 C ATOM 637 CD2 TYR A 43 -1.412 -6.170 3.172 1.00 0.00 C ATOM 638 CE1 TYR A 43 1.061 -7.364 3.442 1.00 0.00 C ATOM 639 CE2 TYR A 43 -1.024 -6.678 4.396 1.00 0.00 C ATOM 640 CZ TYR A 43 0.214 -7.274 4.527 1.00 0.00 C ATOM 641 OH TYR A 43 0.604 -7.783 5.744 1.00 0.00 O ATOM 0 H TYR A 43 -1.349 -3.357 1.776 1.00 0.00 H new ATOM 0 HA TYR A 43 0.801 -4.635 0.235 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -2.076 -5.480 0.755 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -0.849 -6.445 -0.042 1.00 0.00 H new ATOM 0 HD1 TYR A 43 1.331 -6.921 1.374 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -2.382 -5.705 3.074 1.00 0.00 H new ATOM 0 HE1 TYR A 43 2.029 -7.832 3.546 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -1.686 -6.609 5.247 1.00 0.00 H new ATOM 0 HH TYR A 43 -0.107 -7.638 6.402 1.00 0.00 H new ATOM 651 N VAL A 44 0.145 -3.765 -1.975 1.00 0.00 N ATOM 652 CA VAL A 44 -0.210 -3.298 -3.309 1.00 0.00 C ATOM 653 C VAL A 44 -0.957 -4.374 -4.088 1.00 0.00 C ATOM 654 O VAL A 44 -0.456 -5.485 -4.267 1.00 0.00 O ATOM 655 CB VAL A 44 1.038 -2.876 -4.106 1.00 0.00 C ATOM 656 CG1 VAL A 44 0.656 -2.474 -5.523 1.00 0.00 C ATOM 657 CG2 VAL A 44 1.763 -1.742 -3.398 1.00 0.00 C ATOM 0 H VAL A 44 1.138 -3.960 -1.847 1.00 0.00 H new ATOM 0 HA VAL A 44 -0.859 -2.432 -3.179 1.00 0.00 H new ATOM 0 HB VAL A 44 1.715 -3.728 -4.166 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.551 -2.179 -6.071 1.00 0.00 H new ATOM 0 HG12 VAL A 44 0.184 -3.318 -6.026 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.041 -1.637 -5.488 1.00 0.00 H new ATOM 0 HG21 VAL A 44 2.643 -1.456 -3.975 1.00 0.00 H new ATOM 0 HG22 VAL A 44 1.096 -0.885 -3.305 1.00 0.00 H new ATOM 0 HG23 VAL A 44 2.071 -2.071 -2.406 1.00 0.00 H new ATOM 667 N ILE A 45 -2.157 -4.038 -4.549 1.00 0.00 N ATOM 668 CA ILE A 45 -2.973 -4.975 -5.310 1.00 0.00 C ATOM 669 C ILE A 45 -3.292 -4.426 -6.696 1.00 0.00 C ATOM 670 O ILE A 45 -3.496 -5.185 -7.645 1.00 0.00 O ATOM 671 CB ILE A 45 -4.291 -5.297 -4.581 1.00 0.00 C ATOM 672 CG1 ILE A 45 -5.004 -4.002 -4.180 1.00 0.00 C ATOM 673 CG2 ILE A 45 -4.025 -6.161 -3.360 1.00 0.00 C ATOM 674 CD1 ILE A 45 -6.464 -4.201 -3.833 1.00 0.00 C ATOM 0 H ILE A 45 -2.586 -3.123 -4.408 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.391 -5.891 -5.410 1.00 0.00 H new ATOM 0 HB ILE A 45 -4.938 -5.853 -5.259 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -4.491 -3.564 -3.324 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -4.927 -3.286 -4.998 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -4.967 -6.379 -2.857 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -3.555 -7.094 -3.670 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -3.362 -5.630 -2.676 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -6.907 -3.243 -3.559 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -6.990 -4.610 -4.695 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -6.548 -4.893 -2.995 1.00 0.00 H new ATOM 686 N LYS A 46 -3.332 -3.105 -6.808 1.00 0.00 N ATOM 687 CA LYS A 46 -3.622 -2.450 -8.080 1.00 0.00 C ATOM 688 C LYS A 46 -2.498 -1.498 -8.470 1.00 0.00 C ATOM 689 O LYS A 46 -1.942 -0.796 -7.625 1.00 0.00 O ATOM 690 CB LYS A 46 -4.946 -1.688 -7.993 1.00 0.00 C ATOM 691 CG LYS A 46 -5.683 -1.600 -9.318 1.00 0.00 C ATOM 692 CD LYS A 46 -6.342 -2.921 -9.678 1.00 0.00 C ATOM 693 CE LYS A 46 -7.182 -2.798 -10.941 1.00 0.00 C ATOM 694 NZ LYS A 46 -7.756 -4.109 -11.355 1.00 0.00 N ATOM 0 H LYS A 46 -3.167 -2.463 -6.032 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.703 -3.220 -8.848 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -5.589 -2.176 -7.260 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.752 -0.680 -7.626 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -6.440 -0.818 -9.263 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.985 -1.314 -10.105 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -5.577 -3.684 -9.821 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -6.971 -3.252 -8.852 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -7.989 -2.085 -10.772 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -6.568 -2.399 -11.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -8.321 -3.983 -12.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -6.985 -4.782 -11.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -8.363 -4.478 -10.595 1.00 0.00 H new ATOM 708 N LYS A 47 -2.169 -1.474 -9.758 1.00 0.00 N ATOM 709 CA LYS A 47 -1.113 -0.604 -10.263 1.00 0.00 C ATOM 710 C LYS A 47 -1.590 0.179 -11.481 1.00 0.00 C ATOM 711 O LYS A 47 -1.709 -0.370 -12.577 1.00 0.00 O ATOM 712 CB LYS A 47 0.125 -1.427 -10.624 1.00 0.00 C ATOM 713 CG LYS A 47 1.063 -1.662 -9.453 1.00 0.00 C ATOM 714 CD LYS A 47 2.492 -1.887 -9.919 1.00 0.00 C ATOM 715 CE LYS A 47 3.254 -2.793 -8.964 1.00 0.00 C ATOM 716 NZ LYS A 47 4.430 -3.426 -9.623 1.00 0.00 N ATOM 0 H LYS A 47 -2.619 -2.048 -10.471 1.00 0.00 H new ATOM 0 HA LYS A 47 -0.853 0.105 -9.477 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -0.193 -2.390 -11.022 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.670 -0.918 -11.419 1.00 0.00 H new ATOM 0 HG2 LYS A 47 1.029 -0.804 -8.781 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.725 -2.527 -8.883 1.00 0.00 H new ATOM 0 HD2 LYS A 47 2.485 -2.330 -10.915 1.00 0.00 H new ATOM 0 HD3 LYS A 47 3.005 -0.928 -10.000 1.00 0.00 H new ATOM 0 HE2 LYS A 47 3.588 -2.215 -8.102 1.00 0.00 H new ATOM 0 HE3 LYS A 47 2.587 -3.569 -8.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 5.211 -3.502 -8.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 4.170 -4.375 -9.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 4.731 -2.843 -10.430 1.00 0.00 H new ATOM 730 N ASN A 48 -1.860 1.465 -11.285 1.00 0.00 N ATOM 731 CA ASN A 48 -2.323 2.324 -12.368 1.00 0.00 C ATOM 732 C ASN A 48 -1.145 2.911 -13.139 1.00 0.00 C ATOM 733 O ASN A 48 -0.048 3.059 -12.597 1.00 0.00 O ATOM 734 CB ASN A 48 -3.198 3.451 -11.816 1.00 0.00 C ATOM 735 CG ASN A 48 -4.494 2.936 -11.219 1.00 0.00 C ATOM 736 OD1 ASN A 48 -5.038 1.927 -11.667 1.00 0.00 O ATOM 737 ND2 ASN A 48 -4.994 3.630 -10.204 1.00 0.00 N ATOM 0 H ASN A 48 -1.766 1.936 -10.385 1.00 0.00 H new ATOM 0 HA ASN A 48 -2.915 1.716 -13.052 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -2.643 3.999 -11.055 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -3.424 4.157 -12.615 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -5.864 3.333 -9.762 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -4.508 4.461 -9.866 1.00 0.00 H new ATOM 744 N ASP A 49 -1.377 3.246 -14.403 1.00 0.00 N ATOM 745 CA ASP A 49 -0.335 3.818 -15.247 1.00 0.00 C ATOM 746 C ASP A 49 0.435 4.901 -14.499 1.00 0.00 C ATOM 747 O ASP A 49 1.658 4.827 -14.365 1.00 0.00 O ATOM 748 CB ASP A 49 -0.946 4.398 -16.524 1.00 0.00 C ATOM 749 CG ASP A 49 -1.390 3.322 -17.494 1.00 0.00 C ATOM 750 OD1 ASP A 49 -1.751 2.220 -17.033 1.00 0.00 O ATOM 751 OD2 ASP A 49 -1.375 3.583 -18.716 1.00 0.00 O ATOM 0 H ASP A 49 -2.278 3.131 -14.866 1.00 0.00 H new ATOM 0 HA ASP A 49 0.360 3.022 -15.515 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -1.800 5.023 -16.263 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -0.216 5.044 -17.012 1.00 0.00 H new ATOM 756 N ASP A 50 -0.285 5.907 -14.015 1.00 0.00 N ATOM 757 CA ASP A 50 0.331 7.005 -13.280 1.00 0.00 C ATOM 758 C ASP A 50 0.830 6.535 -11.918 1.00 0.00 C ATOM 759 O ASP A 50 0.637 5.380 -11.539 1.00 0.00 O ATOM 760 CB ASP A 50 -0.666 8.152 -13.105 1.00 0.00 C ATOM 761 CG ASP A 50 -1.150 8.705 -14.430 1.00 0.00 C ATOM 762 OD1 ASP A 50 -1.532 7.900 -15.305 1.00 0.00 O ATOM 763 OD2 ASP A 50 -1.147 9.943 -14.594 1.00 0.00 O ATOM 0 H ASP A 50 -1.297 5.985 -14.119 1.00 0.00 H new ATOM 0 HA ASP A 50 1.185 7.361 -13.856 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -1.521 7.801 -12.527 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -0.199 8.951 -12.530 1.00 0.00 H new ATOM 768 N GLY A 51 1.472 7.439 -11.184 1.00 0.00 N ATOM 769 CA GLY A 51 1.989 7.097 -9.871 1.00 0.00 C ATOM 770 C GLY A 51 0.895 6.985 -8.829 1.00 0.00 C ATOM 771 O GLY A 51 0.750 7.860 -7.975 1.00 0.00 O ATOM 0 H GLY A 51 1.643 8.402 -11.475 1.00 0.00 H new ATOM 0 HA2 GLY A 51 2.528 6.151 -9.931 1.00 0.00 H new ATOM 0 HA3 GLY A 51 2.708 7.854 -9.558 1.00 0.00 H new ATOM 775 N TRP A 52 0.123 5.907 -8.897 1.00 0.00 N ATOM 776 CA TRP A 52 -0.965 5.683 -7.952 1.00 0.00 C ATOM 777 C TRP A 52 -1.341 4.207 -7.892 1.00 0.00 C ATOM 778 O TRP A 52 -1.863 3.649 -8.859 1.00 0.00 O ATOM 779 CB TRP A 52 -2.187 6.517 -8.344 1.00 0.00 C ATOM 780 CG TRP A 52 -1.970 7.994 -8.199 1.00 0.00 C ATOM 781 CD1 TRP A 52 -1.522 8.854 -9.160 1.00 0.00 C ATOM 782 CD2 TRP A 52 -2.191 8.781 -7.022 1.00 0.00 C ATOM 783 NE1 TRP A 52 -1.451 10.129 -8.652 1.00 0.00 N ATOM 784 CE2 TRP A 52 -1.856 10.111 -7.344 1.00 0.00 C ATOM 785 CE3 TRP A 52 -2.640 8.491 -5.732 1.00 0.00 C ATOM 786 CZ2 TRP A 52 -1.955 11.146 -6.419 1.00 0.00 C ATOM 787 CZ3 TRP A 52 -2.738 9.520 -4.815 1.00 0.00 C ATOM 788 CH2 TRP A 52 -2.399 10.835 -5.161 1.00 0.00 C ATOM 0 H TRP A 52 0.230 5.173 -9.597 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.623 5.991 -6.964 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.452 6.296 -9.378 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -3.034 6.219 -7.727 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -1.262 8.574 -10.170 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -1.146 10.955 -9.166 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.906 7.481 -5.456 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -1.691 12.159 -6.684 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -3.082 9.307 -3.814 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -2.489 11.618 -4.422 1.00 0.00 H new ATOM 799 N TYR A 53 -1.069 3.579 -6.755 1.00 0.00 N ATOM 800 CA TYR A 53 -1.377 2.165 -6.569 1.00 0.00 C ATOM 801 C TYR A 53 -2.479 1.979 -5.530 1.00 0.00 C ATOM 802 O TYR A 53 -2.669 2.822 -4.654 1.00 0.00 O ATOM 803 CB TYR A 53 -0.123 1.400 -6.142 1.00 0.00 C ATOM 804 CG TYR A 53 1.118 1.794 -6.912 1.00 0.00 C ATOM 805 CD1 TYR A 53 1.069 2.009 -8.284 1.00 0.00 C ATOM 806 CD2 TYR A 53 2.339 1.951 -6.267 1.00 0.00 C ATOM 807 CE1 TYR A 53 2.199 2.368 -8.991 1.00 0.00 C ATOM 808 CE2 TYR A 53 3.474 2.312 -6.967 1.00 0.00 C ATOM 809 CZ TYR A 53 3.400 2.518 -8.328 1.00 0.00 C ATOM 810 OH TYR A 53 4.528 2.876 -9.030 1.00 0.00 O ATOM 0 H TYR A 53 -0.636 4.026 -5.947 1.00 0.00 H new ATOM 0 HA TYR A 53 -1.730 1.768 -7.521 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.050 1.568 -5.079 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.297 0.332 -6.272 1.00 0.00 H new ATOM 0 HD1 TYR A 53 0.131 1.893 -8.806 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.402 1.788 -5.201 1.00 0.00 H new ATOM 0 HE1 TYR A 53 2.143 2.531 -10.057 1.00 0.00 H new ATOM 0 HE2 TYR A 53 4.415 2.432 -6.450 1.00 0.00 H new ATOM 0 HH TYR A 53 5.289 2.940 -8.416 1.00 0.00 H new ATOM 820 N GLU A 54 -3.200 0.867 -5.636 1.00 0.00 N ATOM 821 CA GLU A 54 -4.283 0.569 -4.705 1.00 0.00 C ATOM 822 C GLU A 54 -3.899 -0.577 -3.773 1.00 0.00 C ATOM 823 O GLU A 54 -3.605 -1.685 -4.222 1.00 0.00 O ATOM 824 CB GLU A 54 -5.558 0.213 -5.472 1.00 0.00 C ATOM 825 CG GLU A 54 -6.833 0.580 -4.731 1.00 0.00 C ATOM 826 CD GLU A 54 -8.047 0.617 -5.641 1.00 0.00 C ATOM 827 OE1 GLU A 54 -8.664 -0.448 -5.852 1.00 0.00 O ATOM 828 OE2 GLU A 54 -8.378 1.713 -6.143 1.00 0.00 O ATOM 0 H GLU A 54 -3.054 0.159 -6.356 1.00 0.00 H new ATOM 0 HA GLU A 54 -4.466 1.458 -4.102 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -5.547 0.723 -6.435 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.562 -0.857 -5.678 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -7.005 -0.141 -3.932 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -6.707 1.555 -4.260 1.00 0.00 H new ATOM 835 N GLY A 55 -3.904 -0.301 -2.472 1.00 0.00 N ATOM 836 CA GLY A 55 -3.555 -1.319 -1.498 1.00 0.00 C ATOM 837 C GLY A 55 -4.498 -1.332 -0.310 1.00 0.00 C ATOM 838 O GLY A 55 -5.361 -0.463 -0.185 1.00 0.00 O ATOM 0 H GLY A 55 -4.143 0.608 -2.076 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -3.568 -2.297 -1.979 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -2.537 -1.149 -1.148 1.00 0.00 H new ATOM 842 N VAL A 56 -4.334 -2.320 0.562 1.00 0.00 N ATOM 843 CA VAL A 56 -5.177 -2.444 1.744 1.00 0.00 C ATOM 844 C VAL A 56 -4.426 -2.023 3.002 1.00 0.00 C ATOM 845 O VAL A 56 -3.289 -2.436 3.225 1.00 0.00 O ATOM 846 CB VAL A 56 -5.686 -3.887 1.923 1.00 0.00 C ATOM 847 CG1 VAL A 56 -6.600 -3.985 3.135 1.00 0.00 C ATOM 848 CG2 VAL A 56 -6.401 -4.359 0.666 1.00 0.00 C ATOM 0 H VAL A 56 -3.624 -3.047 0.472 1.00 0.00 H new ATOM 0 HA VAL A 56 -6.030 -1.782 1.594 1.00 0.00 H new ATOM 0 HB VAL A 56 -4.828 -4.538 2.092 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -6.949 -5.012 3.245 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -6.051 -3.691 4.029 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -7.455 -3.323 3.000 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -6.754 -5.380 0.810 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -7.250 -3.707 0.464 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -5.712 -4.329 -0.178 1.00 0.00 H new ATOM 858 N MET A 57 -5.071 -1.198 3.822 1.00 0.00 N ATOM 859 CA MET A 57 -4.464 -0.723 5.060 1.00 0.00 C ATOM 860 C MET A 57 -5.469 -0.755 6.207 1.00 0.00 C ATOM 861 O MET A 57 -6.413 0.032 6.239 1.00 0.00 O ATOM 862 CB MET A 57 -3.927 0.698 4.876 1.00 0.00 C ATOM 863 CG MET A 57 -2.721 1.009 5.745 1.00 0.00 C ATOM 864 SD MET A 57 -3.148 1.186 7.489 1.00 0.00 S ATOM 865 CE MET A 57 -3.532 2.934 7.569 1.00 0.00 C ATOM 0 H MET A 57 -6.013 -0.845 3.651 1.00 0.00 H new ATOM 0 HA MET A 57 -3.637 -1.388 5.308 1.00 0.00 H new ATOM 0 HB2 MET A 57 -3.658 0.843 3.830 1.00 0.00 H new ATOM 0 HB3 MET A 57 -4.721 1.410 5.102 1.00 0.00 H new ATOM 0 HG2 MET A 57 -1.984 0.214 5.634 1.00 0.00 H new ATOM 0 HG3 MET A 57 -2.253 1.929 5.394 1.00 0.00 H new ATOM 0 HE1 MET A 57 -3.815 3.198 8.588 1.00 0.00 H new ATOM 0 HE2 MET A 57 -2.657 3.513 7.274 1.00 0.00 H new ATOM 0 HE3 MET A 57 -4.358 3.156 6.894 1.00 0.00 H new ATOM 875 N ASN A 58 -5.259 -1.672 7.145 1.00 0.00 N ATOM 876 CA ASN A 58 -6.149 -1.807 8.293 1.00 0.00 C ATOM 877 C ASN A 58 -7.593 -2.006 7.843 1.00 0.00 C ATOM 878 O ASN A 58 -8.521 -1.461 8.437 1.00 0.00 O ATOM 879 CB ASN A 58 -6.049 -0.572 9.191 1.00 0.00 C ATOM 880 CG ASN A 58 -6.390 -0.878 10.636 1.00 0.00 C ATOM 881 OD1 ASN A 58 -5.507 -1.146 11.450 1.00 0.00 O ATOM 882 ND2 ASN A 58 -7.678 -0.840 10.960 1.00 0.00 N ATOM 0 H ASN A 58 -4.482 -2.332 7.133 1.00 0.00 H new ATOM 0 HA ASN A 58 -5.839 -2.686 8.859 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -5.038 -0.168 9.137 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -6.721 0.200 8.818 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -7.969 -1.038 11.917 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -8.376 -0.613 10.251 1.00 0.00 H new ATOM 889 N GLY A 59 -7.774 -2.794 6.787 1.00 0.00 N ATOM 890 CA GLY A 59 -9.107 -3.053 6.275 1.00 0.00 C ATOM 891 C GLY A 59 -9.581 -1.973 5.321 1.00 0.00 C ATOM 892 O GLY A 59 -10.346 -2.244 4.397 1.00 0.00 O ATOM 0 H GLY A 59 -7.022 -3.257 6.277 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -9.116 -4.015 5.763 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -9.805 -3.129 7.109 1.00 0.00 H new ATOM 896 N VAL A 60 -9.127 -0.745 5.549 1.00 0.00 N ATOM 897 CA VAL A 60 -9.510 0.381 4.704 1.00 0.00 C ATOM 898 C VAL A 60 -8.711 0.391 3.406 1.00 0.00 C ATOM 899 O VAL A 60 -7.481 0.453 3.421 1.00 0.00 O ATOM 900 CB VAL A 60 -9.305 1.722 5.430 1.00 0.00 C ATOM 901 CG1 VAL A 60 -9.660 2.884 4.514 1.00 0.00 C ATOM 902 CG2 VAL A 60 -10.130 1.769 6.707 1.00 0.00 C ATOM 0 H VAL A 60 -8.494 -0.504 6.311 1.00 0.00 H new ATOM 0 HA VAL A 60 -10.569 0.259 4.475 1.00 0.00 H new ATOM 0 HB VAL A 60 -8.253 1.811 5.701 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -9.509 3.824 5.044 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -9.022 2.859 3.631 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -10.704 2.802 4.210 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -9.972 2.725 7.207 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -11.186 1.657 6.462 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -9.823 0.959 7.368 1.00 0.00 H new ATOM 912 N THR A 61 -9.418 0.327 2.281 1.00 0.00 N ATOM 913 CA THR A 61 -8.775 0.328 0.974 1.00 0.00 C ATOM 914 C THR A 61 -8.814 1.716 0.343 1.00 0.00 C ATOM 915 O THR A 61 -9.734 2.494 0.588 1.00 0.00 O ATOM 916 CB THR A 61 -9.445 -0.676 0.018 1.00 0.00 C ATOM 917 OG1 THR A 61 -9.551 -1.957 0.649 1.00 0.00 O ATOM 918 CG2 THR A 61 -8.653 -0.807 -1.274 1.00 0.00 C ATOM 0 H THR A 61 -10.436 0.274 2.250 1.00 0.00 H new ATOM 0 HA THR A 61 -7.738 0.032 1.132 1.00 0.00 H new ATOM 0 HB THR A 61 -10.441 -0.305 -0.222 1.00 0.00 H new ATOM 0 HG1 THR A 61 -9.980 -2.589 0.035 1.00 0.00 H new ATOM 0 HG21 THR A 61 -9.147 -1.522 -1.932 1.00 0.00 H new ATOM 0 HG22 THR A 61 -8.599 0.163 -1.767 1.00 0.00 H new ATOM 0 HG23 THR A 61 -7.645 -1.157 -1.049 1.00 0.00 H new ATOM 926 N GLY A 62 -7.808 2.018 -0.473 1.00 0.00 N ATOM 927 CA GLY A 62 -7.747 3.312 -1.126 1.00 0.00 C ATOM 928 C GLY A 62 -6.545 3.444 -2.040 1.00 0.00 C ATOM 929 O GLY A 62 -5.649 2.599 -2.025 1.00 0.00 O ATOM 0 H GLY A 62 -7.035 1.390 -0.693 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -8.658 3.467 -1.704 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -7.712 4.096 -0.370 1.00 0.00 H new ATOM 933 N LEU A 63 -6.523 4.505 -2.838 1.00 0.00 N ATOM 934 CA LEU A 63 -5.422 4.745 -3.764 1.00 0.00 C ATOM 935 C LEU A 63 -4.378 5.667 -3.144 1.00 0.00 C ATOM 936 O LEU A 63 -4.716 6.650 -2.485 1.00 0.00 O ATOM 937 CB LEU A 63 -5.947 5.354 -5.066 1.00 0.00 C ATOM 938 CG LEU A 63 -6.465 4.364 -6.111 1.00 0.00 C ATOM 939 CD1 LEU A 63 -7.564 4.996 -6.947 1.00 0.00 C ATOM 940 CD2 LEU A 63 -5.326 3.881 -6.997 1.00 0.00 C ATOM 0 H LEU A 63 -7.256 5.214 -2.863 1.00 0.00 H new ATOM 0 HA LEU A 63 -4.950 3.787 -3.982 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -6.752 6.047 -4.821 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -5.147 5.942 -5.517 1.00 0.00 H new ATOM 0 HG LEU A 63 -6.885 3.502 -5.592 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -7.920 4.276 -7.685 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -8.390 5.290 -6.300 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -7.172 5.876 -7.458 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -5.712 3.178 -7.735 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -4.876 4.732 -7.508 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -4.573 3.387 -6.384 1.00 0.00 H new ATOM 952 N PHE A 64 -3.108 5.342 -3.358 1.00 0.00 N ATOM 953 CA PHE A 64 -2.013 6.142 -2.821 1.00 0.00 C ATOM 954 C PHE A 64 -0.882 6.271 -3.837 1.00 0.00 C ATOM 955 O PHE A 64 -0.663 5.395 -4.672 1.00 0.00 O ATOM 956 CB PHE A 64 -1.484 5.518 -1.527 1.00 0.00 C ATOM 957 CG PHE A 64 -0.979 4.114 -1.704 1.00 0.00 C ATOM 958 CD1 PHE A 64 -1.846 3.036 -1.618 1.00 0.00 C ATOM 959 CD2 PHE A 64 0.362 3.872 -1.955 1.00 0.00 C ATOM 960 CE1 PHE A 64 -1.383 1.743 -1.777 1.00 0.00 C ATOM 961 CE2 PHE A 64 0.830 2.582 -2.117 1.00 0.00 C ATOM 962 CZ PHE A 64 -0.045 1.517 -2.029 1.00 0.00 C ATOM 0 H PHE A 64 -2.811 4.530 -3.900 1.00 0.00 H new ATOM 0 HA PHE A 64 -2.397 7.139 -2.605 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -0.678 6.139 -1.136 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -2.278 5.519 -0.781 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -2.895 3.208 -1.425 1.00 0.00 H new ATOM 0 HD2 PHE A 64 1.050 4.702 -2.025 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -2.068 0.911 -1.704 1.00 0.00 H new ATOM 0 HE2 PHE A 64 1.878 2.407 -2.312 1.00 0.00 H new ATOM 0 HZ PHE A 64 0.318 0.508 -2.157 1.00 0.00 H new ATOM 972 N PRO A 65 -0.146 7.389 -3.764 1.00 0.00 N ATOM 973 CA PRO A 65 0.975 7.660 -4.669 1.00 0.00 C ATOM 974 C PRO A 65 2.164 6.744 -4.409 1.00 0.00 C ATOM 975 O PRO A 65 2.500 6.458 -3.261 1.00 0.00 O ATOM 976 CB PRO A 65 1.339 9.113 -4.358 1.00 0.00 C ATOM 977 CG PRO A 65 0.877 9.328 -2.958 1.00 0.00 C ATOM 978 CD PRO A 65 -0.352 8.477 -2.794 1.00 0.00 C ATOM 0 HA PRO A 65 0.708 7.488 -5.712 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.412 9.281 -4.451 1.00 0.00 H new ATOM 0 HB3 PRO A 65 0.848 9.800 -5.047 1.00 0.00 H new ATOM 0 HG2 PRO A 65 1.649 9.041 -2.244 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.651 10.379 -2.778 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -0.444 8.096 -1.777 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -1.261 9.039 -3.008 1.00 0.00 H new ATOM 986 N GLY A 66 2.800 6.287 -5.484 1.00 0.00 N ATOM 987 CA GLY A 66 3.947 5.408 -5.349 1.00 0.00 C ATOM 988 C GLY A 66 5.210 6.156 -4.970 1.00 0.00 C ATOM 989 O GLY A 66 6.295 5.576 -4.932 1.00 0.00 O ATOM 0 H GLY A 66 2.541 6.510 -6.445 1.00 0.00 H new ATOM 0 HA2 GLY A 66 3.735 4.653 -4.592 1.00 0.00 H new ATOM 0 HA3 GLY A 66 4.109 4.881 -6.289 1.00 0.00 H new ATOM 993 N ASN A 67 5.070 7.448 -4.693 1.00 0.00 N ATOM 994 CA ASN A 67 6.211 8.278 -4.319 1.00 0.00 C ATOM 995 C ASN A 67 6.377 8.319 -2.803 1.00 0.00 C ATOM 996 O ASN A 67 7.492 8.446 -2.294 1.00 0.00 O ATOM 997 CB ASN A 67 6.035 9.696 -4.864 1.00 0.00 C ATOM 998 CG ASN A 67 7.324 10.496 -4.819 1.00 0.00 C ATOM 999 OD1 ASN A 67 7.933 10.653 -3.760 1.00 0.00 O ATOM 1000 ND2 ASN A 67 7.743 11.005 -5.971 1.00 0.00 N ATOM 0 H ASN A 67 4.179 7.943 -4.720 1.00 0.00 H new ATOM 0 HA ASN A 67 7.109 7.839 -4.753 1.00 0.00 H new ATOM 0 HB2 ASN A 67 5.677 9.645 -5.892 1.00 0.00 H new ATOM 0 HB3 ASN A 67 5.269 10.213 -4.285 1.00 0.00 H new ATOM 0 HD21 ASN A 67 8.603 11.553 -6.004 1.00 0.00 H new ATOM 0 HD22 ASN A 67 7.205 10.849 -6.823 1.00 0.00 H new ATOM 1007 N TYR A 68 5.263 8.212 -2.087 1.00 0.00 N ATOM 1008 CA TYR A 68 5.286 8.240 -0.631 1.00 0.00 C ATOM 1009 C TYR A 68 5.438 6.832 -0.060 1.00 0.00 C ATOM 1010 O TYR A 68 5.036 6.561 1.071 1.00 0.00 O ATOM 1011 CB TYR A 68 4.007 8.884 -0.091 1.00 0.00 C ATOM 1012 CG TYR A 68 3.995 10.392 -0.202 1.00 0.00 C ATOM 1013 CD1 TYR A 68 3.784 11.017 -1.426 1.00 0.00 C ATOM 1014 CD2 TYR A 68 4.197 11.193 0.915 1.00 0.00 C ATOM 1015 CE1 TYR A 68 3.773 12.394 -1.531 1.00 0.00 C ATOM 1016 CE2 TYR A 68 4.188 12.570 0.818 1.00 0.00 C ATOM 1017 CZ TYR A 68 3.975 13.166 -0.407 1.00 0.00 C ATOM 1018 OH TYR A 68 3.966 14.539 -0.507 1.00 0.00 O ATOM 0 H TYR A 68 4.333 8.105 -2.492 1.00 0.00 H new ATOM 0 HA TYR A 68 6.145 8.834 -0.319 1.00 0.00 H new ATOM 0 HB2 TYR A 68 3.151 8.481 -0.632 1.00 0.00 H new ATOM 0 HB3 TYR A 68 3.883 8.604 0.955 1.00 0.00 H new ATOM 0 HD1 TYR A 68 3.626 10.416 -2.309 1.00 0.00 H new ATOM 0 HD2 TYR A 68 4.364 10.730 1.876 1.00 0.00 H new ATOM 0 HE1 TYR A 68 3.607 12.864 -2.489 1.00 0.00 H new ATOM 0 HE2 TYR A 68 4.347 13.177 1.697 1.00 0.00 H new ATOM 0 HH TYR A 68 4.122 14.932 0.377 1.00 0.00 H new ATOM 1028 N VAL A 69 6.022 5.940 -0.853 1.00 0.00 N ATOM 1029 CA VAL A 69 6.231 4.560 -0.430 1.00 0.00 C ATOM 1030 C VAL A 69 7.494 3.979 -1.056 1.00 0.00 C ATOM 1031 O VAL A 69 7.812 4.261 -2.211 1.00 0.00 O ATOM 1032 CB VAL A 69 5.029 3.672 -0.802 1.00 0.00 C ATOM 1033 CG1 VAL A 69 3.749 4.227 -0.199 1.00 0.00 C ATOM 1034 CG2 VAL A 69 4.908 3.547 -2.314 1.00 0.00 C ATOM 0 H VAL A 69 6.359 6.148 -1.793 1.00 0.00 H new ATOM 0 HA VAL A 69 6.341 4.573 0.654 1.00 0.00 H new ATOM 0 HB VAL A 69 5.193 2.676 -0.391 1.00 0.00 H new ATOM 0 HG11 VAL A 69 2.910 3.587 -0.472 1.00 0.00 H new ATOM 0 HG12 VAL A 69 3.842 4.259 0.887 1.00 0.00 H new ATOM 0 HG13 VAL A 69 3.575 5.234 -0.578 1.00 0.00 H new ATOM 0 HG21 VAL A 69 4.054 2.916 -2.560 1.00 0.00 H new ATOM 0 HG22 VAL A 69 4.767 4.536 -2.751 1.00 0.00 H new ATOM 0 HG23 VAL A 69 5.817 3.099 -2.716 1.00 0.00 H new ATOM 1044 N GLU A 70 8.208 3.164 -0.286 1.00 0.00 N ATOM 1045 CA GLU A 70 9.436 2.542 -0.766 1.00 0.00 C ATOM 1046 C GLU A 70 9.261 1.034 -0.911 1.00 0.00 C ATOM 1047 O GLU A 70 8.608 0.391 -0.088 1.00 0.00 O ATOM 1048 CB GLU A 70 10.594 2.843 0.189 1.00 0.00 C ATOM 1049 CG GLU A 70 10.596 1.975 1.435 1.00 0.00 C ATOM 1050 CD GLU A 70 11.376 0.688 1.250 1.00 0.00 C ATOM 1051 OE1 GLU A 70 11.517 0.241 0.093 1.00 0.00 O ATOM 1052 OE2 GLU A 70 11.848 0.130 2.263 1.00 0.00 O ATOM 0 H GLU A 70 7.957 2.919 0.672 1.00 0.00 H new ATOM 0 HA GLU A 70 9.665 2.960 -1.746 1.00 0.00 H new ATOM 0 HB2 GLU A 70 11.536 2.705 -0.341 1.00 0.00 H new ATOM 0 HB3 GLU A 70 10.546 3.891 0.486 1.00 0.00 H new ATOM 0 HG2 GLU A 70 11.024 2.538 2.265 1.00 0.00 H new ATOM 0 HG3 GLU A 70 9.568 1.736 1.708 1.00 0.00 H new ATOM 1059 N SER A 71 9.850 0.473 -1.963 1.00 0.00 N ATOM 1060 CA SER A 71 9.756 -0.959 -2.219 1.00 0.00 C ATOM 1061 C SER A 71 10.711 -1.736 -1.318 1.00 0.00 C ATOM 1062 O SER A 71 11.793 -2.140 -1.744 1.00 0.00 O ATOM 1063 CB SER A 71 10.066 -1.257 -3.687 1.00 0.00 C ATOM 1064 OG SER A 71 9.088 -0.689 -4.541 1.00 0.00 O ATOM 0 H SER A 71 10.397 0.989 -2.652 1.00 0.00 H new ATOM 0 HA SER A 71 8.737 -1.276 -1.998 1.00 0.00 H new ATOM 0 HB2 SER A 71 11.049 -0.862 -3.942 1.00 0.00 H new ATOM 0 HB3 SER A 71 10.106 -2.335 -3.842 1.00 0.00 H new ATOM 0 HG SER A 71 9.310 -0.892 -5.474 1.00 0.00 H new ATOM 1070 N ILE A 72 10.301 -1.941 -0.070 1.00 0.00 N ATOM 1071 CA ILE A 72 11.119 -2.669 0.891 1.00 0.00 C ATOM 1072 C ILE A 72 11.666 -3.956 0.283 1.00 0.00 C ATOM 1073 O ILE A 72 12.776 -4.384 0.604 1.00 0.00 O ATOM 1074 CB ILE A 72 10.321 -3.014 2.162 1.00 0.00 C ATOM 1075 CG1 ILE A 72 9.156 -3.945 1.822 1.00 0.00 C ATOM 1076 CG2 ILE A 72 9.814 -1.744 2.830 1.00 0.00 C ATOM 1077 CD1 ILE A 72 8.081 -3.287 0.985 1.00 0.00 C ATOM 0 H ILE A 72 9.408 -1.613 0.298 1.00 0.00 H new ATOM 0 HA ILE A 72 11.949 -2.015 1.159 1.00 0.00 H new ATOM 0 HB ILE A 72 10.981 -3.529 2.859 1.00 0.00 H new ATOM 0 HG12 ILE A 72 9.540 -4.814 1.288 1.00 0.00 H new ATOM 0 HG13 ILE A 72 8.712 -4.311 2.748 1.00 0.00 H new ATOM 0 HG21 ILE A 72 9.252 -2.004 3.727 1.00 0.00 H new ATOM 0 HG22 ILE A 72 10.660 -1.113 3.102 1.00 0.00 H new ATOM 0 HG23 ILE A 72 9.166 -1.204 2.140 1.00 0.00 H new ATOM 0 HD11 ILE A 72 7.287 -4.006 0.782 1.00 0.00 H new ATOM 0 HD12 ILE A 72 7.670 -2.435 1.526 1.00 0.00 H new ATOM 0 HD13 ILE A 72 8.511 -2.946 0.043 1.00 0.00 H new