USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 365 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 40 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 10 CYS SG : rot 85:sc= 0.121 USER MOD Set 2.2: A 13 CYS SG : rot -135:sc= -0.527 USER MOD Set 2.3: A 43 CYS SG : rot 143:sc= 0.405 USER MOD Set 2.4: A 46 CYS SG : rot -75:sc= -1.06 USER MOD Set 2.5: A 48 SER OG : rot 102:sc= 1.04 USER MOD Single : A 7 LYS NZ :NH3+ -172:sc= -0.532 (180deg=-0.581) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot -147:sc= -0.374 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -126:sc= 0 (180deg=-0.146) USER MOD Single : A 32 THR OG1 : rot 74:sc= 1.22 USER MOD Single : A 38 SER OG : rot 180:sc= 0.023 USER MOD Single : A 50 LYS NZ :NH3+ -120:sc= 1.09 (180deg=-0.788) USER MOD Single : A 51 ASN : amide:sc= -0.0815 K(o=-0.081,f=-1.4!) USER MOD Single : A 52 GLN :FLIP amide:sc= -1.99 F(o=-6.4!,f=-2) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= -0.584 USER MOD ----------------------------------------------------------------- ATOM 88 N LYS A 7 -13.319 -14.858 9.080 1.00 0.00 N ATOM 89 CA LYS A 7 -12.491 -14.595 7.868 1.00 0.00 C ATOM 90 C LYS A 7 -11.325 -13.675 8.242 1.00 0.00 C ATOM 91 O LYS A 7 -11.521 -12.608 8.788 1.00 0.00 O ATOM 92 CB LYS A 7 -13.428 -13.901 6.880 1.00 0.00 C ATOM 93 CG LYS A 7 -13.309 -14.568 5.509 1.00 0.00 C ATOM 94 CD LYS A 7 -14.352 -13.974 4.562 1.00 0.00 C ATOM 95 CE LYS A 7 -14.214 -14.621 3.182 1.00 0.00 C ATOM 96 NZ LYS A 7 -15.031 -15.866 3.262 1.00 0.00 N ATOM 0 HA LYS A 7 -12.069 -15.506 7.443 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -14.457 -13.959 7.236 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -13.176 -12.843 6.805 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -12.308 -14.418 5.105 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -13.457 -15.644 5.602 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -15.354 -14.142 4.956 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -14.217 -12.895 4.485 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -14.578 -13.959 2.396 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -13.172 -14.845 2.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -14.881 -16.435 2.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -14.745 -16.416 4.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -16.038 -15.616 3.340 1.00 0.00 H new ATOM 110 N TYR A 8 -10.114 -14.077 7.968 1.00 0.00 N ATOM 111 CA TYR A 8 -8.950 -13.211 8.327 1.00 0.00 C ATOM 112 C TYR A 8 -8.265 -12.682 7.068 1.00 0.00 C ATOM 113 O TYR A 8 -8.343 -13.276 6.013 1.00 0.00 O ATOM 114 CB TYR A 8 -8.000 -14.119 9.110 1.00 0.00 C ATOM 115 CG TYR A 8 -8.375 -14.099 10.573 1.00 0.00 C ATOM 116 CD1 TYR A 8 -9.564 -14.704 10.992 1.00 0.00 C ATOM 117 CD2 TYR A 8 -7.540 -13.473 11.507 1.00 0.00 C ATOM 118 CE1 TYR A 8 -9.923 -14.689 12.344 1.00 0.00 C ATOM 119 CE2 TYR A 8 -7.898 -13.455 12.861 1.00 0.00 C ATOM 120 CZ TYR A 8 -9.089 -14.064 13.280 1.00 0.00 C ATOM 121 OH TYR A 8 -9.442 -14.048 14.615 1.00 0.00 O ATOM 0 H TYR A 8 -9.879 -14.960 7.515 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.256 -12.341 8.908 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.053 -15.137 8.724 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.971 -13.783 8.983 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -10.207 -15.184 10.270 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.622 -13.005 11.184 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -10.841 -15.158 12.665 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.256 -12.972 13.583 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.755 -13.576 15.130 1.00 0.00 H new ATOM 131 N GLU A 9 -7.588 -11.571 7.176 1.00 0.00 N ATOM 132 CA GLU A 9 -6.888 -10.997 5.989 1.00 0.00 C ATOM 133 C GLU A 9 -5.394 -10.848 6.289 1.00 0.00 C ATOM 134 O GLU A 9 -5.007 -10.315 7.310 1.00 0.00 O ATOM 135 CB GLU A 9 -7.532 -9.626 5.779 1.00 0.00 C ATOM 136 CG GLU A 9 -7.192 -9.112 4.378 1.00 0.00 C ATOM 137 CD GLU A 9 -7.214 -7.583 4.378 1.00 0.00 C ATOM 138 OE1 GLU A 9 -6.708 -7.002 5.324 1.00 0.00 O ATOM 139 OE2 GLU A 9 -7.737 -7.018 3.431 1.00 0.00 O ATOM 0 H GLU A 9 -7.489 -11.034 8.037 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.977 -11.628 5.105 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.613 -9.698 5.899 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -7.173 -8.925 6.532 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.209 -9.472 4.075 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.910 -9.497 3.653 1.00 0.00 H new ATOM 146 N CYS A 10 -4.549 -11.315 5.410 1.00 0.00 N ATOM 147 CA CYS A 10 -3.083 -11.199 5.654 1.00 0.00 C ATOM 148 C CYS A 10 -2.625 -9.756 5.462 1.00 0.00 C ATOM 149 O CYS A 10 -2.653 -9.229 4.368 1.00 0.00 O ATOM 150 CB CYS A 10 -2.427 -12.084 4.600 1.00 0.00 C ATOM 151 SG CYS A 10 -0.777 -12.578 5.150 1.00 0.00 S ATOM 0 H CYS A 10 -4.810 -11.771 4.536 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.821 -11.496 6.669 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.040 -12.968 4.422 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.359 -11.547 3.654 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.870 -13.625 5.914 1.00 0.00 H new ATOM 156 N GLU A 11 -2.177 -9.122 6.505 1.00 0.00 N ATOM 157 CA GLU A 11 -1.691 -7.725 6.356 1.00 0.00 C ATOM 158 C GLU A 11 -0.367 -7.727 5.580 1.00 0.00 C ATOM 159 O GLU A 11 0.114 -6.697 5.150 1.00 0.00 O ATOM 160 CB GLU A 11 -1.477 -7.228 7.784 1.00 0.00 C ATOM 161 CG GLU A 11 -2.464 -6.099 8.087 1.00 0.00 C ATOM 162 CD GLU A 11 -2.012 -4.820 7.380 1.00 0.00 C ATOM 163 OE1 GLU A 11 -1.291 -4.929 6.402 1.00 0.00 O ATOM 164 OE2 GLU A 11 -2.394 -3.752 7.829 1.00 0.00 O ATOM 0 H GLU A 11 -2.126 -9.506 7.448 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.388 -7.090 5.810 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.617 -8.047 8.490 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.454 -6.873 7.907 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.464 -6.377 7.754 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.522 -5.931 9.162 1.00 0.00 H new ATOM 171 N ALA A 12 0.232 -8.880 5.414 1.00 0.00 N ATOM 172 CA ALA A 12 1.530 -8.959 4.686 1.00 0.00 C ATOM 173 C ALA A 12 1.326 -9.053 3.168 1.00 0.00 C ATOM 174 O ALA A 12 2.058 -8.450 2.408 1.00 0.00 O ATOM 175 CB ALA A 12 2.195 -10.230 5.212 1.00 0.00 C ATOM 0 H ALA A 12 -0.126 -9.772 5.754 1.00 0.00 H new ATOM 0 HA ALA A 12 2.134 -8.067 4.852 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.161 -10.364 4.725 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.340 -10.146 6.289 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.559 -11.089 4.998 1.00 0.00 H new ATOM 181 N CYS A 13 0.364 -9.816 2.704 1.00 0.00 N ATOM 182 CA CYS A 13 0.182 -9.931 1.226 1.00 0.00 C ATOM 183 C CYS A 13 -1.242 -9.537 0.793 1.00 0.00 C ATOM 184 O CYS A 13 -1.451 -9.066 -0.307 1.00 0.00 O ATOM 185 CB CYS A 13 0.515 -11.401 0.897 1.00 0.00 C ATOM 186 SG CYS A 13 -0.868 -12.502 1.311 1.00 0.00 S ATOM 0 H CYS A 13 -0.290 -10.353 3.273 1.00 0.00 H new ATOM 0 HA CYS A 13 0.830 -9.246 0.679 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.751 -11.494 -0.163 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.403 -11.707 1.449 1.00 0.00 H new ATOM 0 HG CYS A 13 -0.417 -13.551 1.933 1.00 0.00 H new ATOM 191 N GLY A 14 -2.218 -9.713 1.641 1.00 0.00 N ATOM 192 CA GLY A 14 -3.611 -9.330 1.257 1.00 0.00 C ATOM 193 C GLY A 14 -4.456 -10.583 1.012 1.00 0.00 C ATOM 194 O GLY A 14 -5.481 -10.534 0.360 1.00 0.00 O ATOM 0 H GLY A 14 -2.115 -10.103 2.578 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.061 -8.728 2.046 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.592 -8.714 0.358 1.00 0.00 H new ATOM 198 N TYR A 15 -4.040 -11.703 1.529 1.00 0.00 N ATOM 199 CA TYR A 15 -4.820 -12.957 1.330 1.00 0.00 C ATOM 200 C TYR A 15 -5.956 -13.033 2.358 1.00 0.00 C ATOM 201 O TYR A 15 -5.921 -12.387 3.387 1.00 0.00 O ATOM 202 CB TYR A 15 -3.804 -14.086 1.544 1.00 0.00 C ATOM 203 CG TYR A 15 -4.518 -15.415 1.654 1.00 0.00 C ATOM 204 CD1 TYR A 15 -4.944 -15.875 2.906 1.00 0.00 C ATOM 205 CD2 TYR A 15 -4.757 -16.182 0.508 1.00 0.00 C ATOM 206 CE1 TYR A 15 -5.608 -17.102 3.012 1.00 0.00 C ATOM 207 CE2 TYR A 15 -5.421 -17.411 0.614 1.00 0.00 C ATOM 208 CZ TYR A 15 -5.848 -17.871 1.866 1.00 0.00 C ATOM 209 OH TYR A 15 -6.503 -19.083 1.969 1.00 0.00 O ATOM 0 H TYR A 15 -3.190 -11.806 2.083 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.285 -13.015 0.346 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -3.097 -14.112 0.714 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -3.226 -13.899 2.449 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -4.760 -15.283 3.790 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -4.430 -15.826 -0.458 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.936 -17.456 3.978 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -5.604 -18.004 -0.270 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.588 -19.486 1.080 1.00 0.00 H new ATOM 219 N ILE A 16 -6.961 -13.821 2.087 1.00 0.00 N ATOM 220 CA ILE A 16 -8.094 -13.940 3.048 1.00 0.00 C ATOM 221 C ILE A 16 -8.258 -15.403 3.481 1.00 0.00 C ATOM 222 O ILE A 16 -8.484 -16.279 2.669 1.00 0.00 O ATOM 223 CB ILE A 16 -9.327 -13.449 2.276 1.00 0.00 C ATOM 224 CG1 ILE A 16 -9.236 -11.932 2.078 1.00 0.00 C ATOM 225 CG2 ILE A 16 -10.601 -13.772 3.065 1.00 0.00 C ATOM 226 CD1 ILE A 16 -8.202 -11.614 0.997 1.00 0.00 C ATOM 0 H ILE A 16 -7.046 -14.387 1.243 1.00 0.00 H new ATOM 0 HA ILE A 16 -7.937 -13.359 3.957 1.00 0.00 H new ATOM 0 HB ILE A 16 -9.361 -13.949 1.308 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -10.210 -11.534 1.792 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -8.957 -11.449 3.015 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -11.471 -13.420 2.511 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.675 -14.850 3.211 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -10.564 -13.276 4.035 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -8.140 -10.535 0.859 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -7.228 -11.997 1.301 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -8.500 -12.083 0.059 1.00 0.00 H new ATOM 238 N TYR A 17 -8.144 -15.672 4.753 1.00 0.00 N ATOM 239 CA TYR A 17 -8.292 -17.075 5.235 1.00 0.00 C ATOM 240 C TYR A 17 -9.773 -17.416 5.439 1.00 0.00 C ATOM 241 O TYR A 17 -10.536 -16.626 5.964 1.00 0.00 O ATOM 242 CB TYR A 17 -7.532 -17.122 6.568 1.00 0.00 C ATOM 243 CG TYR A 17 -7.824 -18.427 7.279 1.00 0.00 C ATOM 244 CD1 TYR A 17 -7.276 -19.624 6.803 1.00 0.00 C ATOM 245 CD2 TYR A 17 -8.651 -18.437 8.409 1.00 0.00 C ATOM 246 CE1 TYR A 17 -7.552 -20.830 7.457 1.00 0.00 C ATOM 247 CE2 TYR A 17 -8.929 -19.642 9.063 1.00 0.00 C ATOM 248 CZ TYR A 17 -8.379 -20.841 8.587 1.00 0.00 C ATOM 249 OH TYR A 17 -8.651 -22.033 9.232 1.00 0.00 O ATOM 0 H TYR A 17 -7.955 -14.981 5.479 1.00 0.00 H new ATOM 0 HA TYR A 17 -7.901 -17.800 4.521 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.461 -17.026 6.390 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -7.828 -16.281 7.196 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.640 -19.617 5.930 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -9.075 -17.514 8.776 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -7.127 -21.753 7.090 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.567 -19.649 9.934 1.00 0.00 H new ATOM 0 HH TYR A 17 -9.559 -22.006 9.601 1.00 0.00 H new ATOM 259 N GLU A 18 -10.172 -18.593 5.037 1.00 0.00 N ATOM 260 CA GLU A 18 -11.594 -19.006 5.209 1.00 0.00 C ATOM 261 C GLU A 18 -11.681 -20.188 6.187 1.00 0.00 C ATOM 262 O GLU A 18 -11.254 -21.280 5.867 1.00 0.00 O ATOM 263 CB GLU A 18 -12.049 -19.437 3.814 1.00 0.00 C ATOM 264 CG GLU A 18 -12.807 -18.287 3.148 1.00 0.00 C ATOM 265 CD GLU A 18 -14.139 -18.805 2.600 1.00 0.00 C ATOM 266 OE1 GLU A 18 -15.048 -18.996 3.391 1.00 0.00 O ATOM 267 OE2 GLU A 18 -14.227 -19.002 1.399 1.00 0.00 O ATOM 0 H GLU A 18 -9.571 -19.289 4.595 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.214 -18.206 5.613 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -11.187 -19.717 3.209 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -12.689 -20.317 3.884 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -12.984 -17.488 3.868 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -12.210 -17.862 2.341 1.00 0.00 H new ATOM 274 N PRO A 19 -12.228 -19.938 7.352 1.00 0.00 N ATOM 275 CA PRO A 19 -12.356 -21.011 8.370 1.00 0.00 C ATOM 276 C PRO A 19 -13.444 -22.011 7.981 1.00 0.00 C ATOM 277 O PRO A 19 -13.181 -23.171 7.731 1.00 0.00 O ATOM 278 CB PRO A 19 -12.737 -20.260 9.640 1.00 0.00 C ATOM 279 CG PRO A 19 -13.359 -18.978 9.181 1.00 0.00 C ATOM 280 CD PRO A 19 -12.772 -18.655 7.829 1.00 0.00 C ATOM 0 HA PRO A 19 -11.443 -21.596 8.481 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -13.435 -20.840 10.243 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -11.861 -20.070 10.260 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -14.442 -19.078 9.116 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -13.155 -18.176 9.890 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -13.530 -18.267 7.149 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -11.993 -17.896 7.905 1.00 0.00 H new ATOM 288 N GLU A 20 -14.662 -21.564 7.941 1.00 0.00 N ATOM 289 CA GLU A 20 -15.798 -22.467 7.581 1.00 0.00 C ATOM 290 C GLU A 20 -15.462 -23.327 6.356 1.00 0.00 C ATOM 291 O GLU A 20 -16.010 -24.394 6.174 1.00 0.00 O ATOM 292 CB GLU A 20 -16.960 -21.525 7.264 1.00 0.00 C ATOM 293 CG GLU A 20 -18.256 -22.102 7.836 1.00 0.00 C ATOM 294 CD GLU A 20 -19.260 -20.970 8.064 1.00 0.00 C ATOM 295 OE1 GLU A 20 -19.062 -20.208 8.996 1.00 0.00 O ATOM 296 OE2 GLU A 20 -20.210 -20.886 7.304 1.00 0.00 O ATOM 0 H GLU A 20 -14.929 -20.601 8.144 1.00 0.00 H new ATOM 0 HA GLU A 20 -16.029 -23.162 8.388 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -16.769 -20.540 7.689 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -17.052 -21.394 6.186 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -18.673 -22.839 7.150 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -18.054 -22.618 8.775 1.00 0.00 H new ATOM 303 N LYS A 21 -14.574 -22.873 5.514 1.00 0.00 N ATOM 304 CA LYS A 21 -14.221 -23.676 4.305 1.00 0.00 C ATOM 305 C LYS A 21 -12.931 -24.465 4.539 1.00 0.00 C ATOM 306 O LYS A 21 -12.822 -25.616 4.165 1.00 0.00 O ATOM 307 CB LYS A 21 -14.027 -22.649 3.189 1.00 0.00 C ATOM 308 CG LYS A 21 -14.545 -23.226 1.870 1.00 0.00 C ATOM 309 CD LYS A 21 -13.659 -22.743 0.721 1.00 0.00 C ATOM 310 CE LYS A 21 -12.836 -23.917 0.185 1.00 0.00 C ATOM 311 NZ LYS A 21 -13.483 -24.277 -1.108 1.00 0.00 N ATOM 0 H LYS A 21 -14.079 -21.986 5.608 1.00 0.00 H new ATOM 0 HA LYS A 21 -14.993 -24.406 4.060 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -14.560 -21.729 3.430 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -12.972 -22.392 3.096 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -14.544 -24.315 1.912 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -15.576 -22.914 1.704 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.274 -22.322 -0.075 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.997 -21.949 1.067 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.793 -23.635 0.040 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.846 -24.757 0.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -12.976 -25.076 -1.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.473 -24.547 -0.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -13.452 -23.460 -1.751 1.00 0.00 H new ATOM 325 N GLY A 22 -11.957 -23.859 5.151 1.00 0.00 N ATOM 326 CA GLY A 22 -10.677 -24.577 5.406 1.00 0.00 C ATOM 327 C GLY A 22 -9.654 -24.200 4.331 1.00 0.00 C ATOM 328 O GLY A 22 -9.993 -23.978 3.185 1.00 0.00 O ATOM 0 H GLY A 22 -11.990 -22.896 5.487 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.294 -24.319 6.393 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -10.845 -25.654 5.401 1.00 0.00 H new ATOM 332 N ASP A 23 -8.403 -24.134 4.693 1.00 0.00 N ATOM 333 CA ASP A 23 -7.350 -23.783 3.700 1.00 0.00 C ATOM 334 C ASP A 23 -6.908 -25.039 2.954 1.00 0.00 C ATOM 335 O ASP A 23 -5.774 -25.460 3.044 1.00 0.00 O ATOM 336 CB ASP A 23 -6.195 -23.211 4.524 1.00 0.00 C ATOM 337 CG ASP A 23 -5.274 -22.398 3.613 1.00 0.00 C ATOM 338 OD1 ASP A 23 -5.164 -22.749 2.450 1.00 0.00 O ATOM 339 OD2 ASP A 23 -4.694 -21.439 4.094 1.00 0.00 O ATOM 0 H ASP A 23 -8.063 -24.309 5.639 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.701 -23.070 2.954 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.582 -22.580 5.324 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.636 -24.019 4.997 1.00 0.00 H new ATOM 344 N LYS A 24 -7.809 -25.643 2.227 1.00 0.00 N ATOM 345 CA LYS A 24 -7.473 -26.888 1.466 1.00 0.00 C ATOM 346 C LYS A 24 -6.115 -26.760 0.761 1.00 0.00 C ATOM 347 O LYS A 24 -5.433 -27.739 0.530 1.00 0.00 O ATOM 348 CB LYS A 24 -8.594 -27.031 0.438 1.00 0.00 C ATOM 349 CG LYS A 24 -9.318 -28.361 0.657 1.00 0.00 C ATOM 350 CD LYS A 24 -8.357 -29.516 0.372 1.00 0.00 C ATOM 351 CE LYS A 24 -9.132 -30.836 0.374 1.00 0.00 C ATOM 352 NZ LYS A 24 -9.367 -31.137 1.815 1.00 0.00 N ATOM 0 H LYS A 24 -8.773 -25.326 2.125 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.395 -27.754 2.124 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -9.296 -26.202 0.532 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.184 -26.989 -0.571 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.685 -28.423 1.681 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -10.187 -28.427 0.002 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -7.870 -29.369 -0.592 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.570 -29.543 1.126 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.072 -30.743 -0.169 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.562 -31.630 -0.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -9.016 -32.092 2.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.864 -30.441 2.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.386 -31.088 2.018 1.00 0.00 H new ATOM 366 N PHE A 25 -5.716 -25.565 0.424 1.00 0.00 N ATOM 367 CA PHE A 25 -4.400 -25.387 -0.258 1.00 0.00 C ATOM 368 C PHE A 25 -3.260 -25.629 0.736 1.00 0.00 C ATOM 369 O PHE A 25 -2.183 -26.057 0.369 1.00 0.00 O ATOM 370 CB PHE A 25 -4.393 -23.935 -0.742 1.00 0.00 C ATOM 371 CG PHE A 25 -4.674 -23.896 -2.224 1.00 0.00 C ATOM 372 CD1 PHE A 25 -3.902 -24.664 -3.105 1.00 0.00 C ATOM 373 CD2 PHE A 25 -5.706 -23.091 -2.720 1.00 0.00 C ATOM 374 CE1 PHE A 25 -4.162 -24.626 -4.480 1.00 0.00 C ATOM 375 CE2 PHE A 25 -5.967 -23.054 -4.094 1.00 0.00 C ATOM 376 CZ PHE A 25 -5.195 -23.820 -4.976 1.00 0.00 C ATOM 0 H PHE A 25 -6.241 -24.706 0.590 1.00 0.00 H new ATOM 0 HA PHE A 25 -4.262 -26.087 -1.082 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -5.144 -23.358 -0.203 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.427 -23.475 -0.532 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.106 -25.286 -2.723 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -6.301 -22.498 -2.042 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.566 -25.218 -5.159 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -6.765 -22.434 -4.475 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.396 -23.790 -6.037 1.00 0.00 H new ATOM 386 N ALA A 26 -3.494 -25.363 1.992 1.00 0.00 N ATOM 387 CA ALA A 26 -2.433 -25.581 3.016 1.00 0.00 C ATOM 388 C ALA A 26 -2.630 -26.939 3.695 1.00 0.00 C ATOM 389 O ALA A 26 -1.692 -27.552 4.165 1.00 0.00 O ATOM 390 CB ALA A 26 -2.618 -24.447 4.025 1.00 0.00 C ATOM 0 H ALA A 26 -4.377 -25.003 2.354 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.433 -25.582 2.583 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.872 -24.537 4.814 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.499 -23.488 3.521 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.615 -24.507 4.460 1.00 0.00 H new ATOM 396 N GLY A 27 -3.844 -27.412 3.746 1.00 0.00 N ATOM 397 CA GLY A 27 -4.104 -28.730 4.390 1.00 0.00 C ATOM 398 C GLY A 27 -5.039 -28.547 5.590 1.00 0.00 C ATOM 399 O GLY A 27 -5.032 -29.333 6.515 1.00 0.00 O ATOM 0 H GLY A 27 -4.668 -26.943 3.369 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.552 -29.415 3.670 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.165 -29.178 4.714 1.00 0.00 H new ATOM 403 N ILE A 28 -5.847 -27.519 5.584 1.00 0.00 N ATOM 404 CA ILE A 28 -6.777 -27.300 6.728 1.00 0.00 C ATOM 405 C ILE A 28 -8.234 -27.451 6.258 1.00 0.00 C ATOM 406 O ILE A 28 -8.674 -26.727 5.386 1.00 0.00 O ATOM 407 CB ILE A 28 -6.502 -25.866 7.186 1.00 0.00 C ATOM 408 CG1 ILE A 28 -5.084 -25.774 7.754 1.00 0.00 C ATOM 409 CG2 ILE A 28 -7.509 -25.470 8.269 1.00 0.00 C ATOM 410 CD1 ILE A 28 -4.407 -24.505 7.234 1.00 0.00 C ATOM 0 H ILE A 28 -5.902 -26.825 4.839 1.00 0.00 H new ATOM 0 HA ILE A 28 -6.628 -28.020 7.533 1.00 0.00 H new ATOM 0 HB ILE A 28 -6.599 -25.191 6.336 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -5.117 -25.761 8.843 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -4.507 -26.652 7.464 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -7.311 -24.448 8.594 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -8.520 -25.534 7.867 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -7.414 -26.146 9.119 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.397 -24.440 7.639 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.360 -24.537 6.145 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -4.980 -23.632 7.547 1.00 0.00 H new ATOM 422 N PRO A 29 -8.941 -28.388 6.849 1.00 0.00 N ATOM 423 CA PRO A 29 -10.360 -28.618 6.470 1.00 0.00 C ATOM 424 C PRO A 29 -11.240 -27.460 6.955 1.00 0.00 C ATOM 425 O PRO A 29 -10.772 -26.583 7.655 1.00 0.00 O ATOM 426 CB PRO A 29 -10.721 -29.912 7.194 1.00 0.00 C ATOM 427 CG PRO A 29 -9.776 -29.980 8.349 1.00 0.00 C ATOM 428 CD PRO A 29 -8.503 -29.308 7.909 1.00 0.00 C ATOM 0 HA PRO A 29 -10.508 -28.682 5.392 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -11.757 -29.901 7.531 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -10.608 -30.776 6.539 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -10.196 -29.480 9.222 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -9.588 -31.015 8.634 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -8.028 -28.774 8.732 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -7.777 -30.031 7.537 1.00 0.00 H new ATOM 436 N PRO A 30 -12.492 -27.494 6.572 1.00 0.00 N ATOM 437 CA PRO A 30 -13.436 -26.428 6.987 1.00 0.00 C ATOM 438 C PRO A 30 -13.746 -26.552 8.478 1.00 0.00 C ATOM 439 O PRO A 30 -13.049 -27.217 9.218 1.00 0.00 O ATOM 440 CB PRO A 30 -14.681 -26.702 6.148 1.00 0.00 C ATOM 441 CG PRO A 30 -14.608 -28.156 5.823 1.00 0.00 C ATOM 442 CD PRO A 30 -13.147 -28.508 5.731 1.00 0.00 C ATOM 0 HA PRO A 30 -13.044 -25.422 6.837 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -15.590 -26.465 6.700 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -14.690 -26.094 5.243 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -15.101 -28.749 6.593 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -15.117 -28.368 4.883 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -12.954 -29.517 6.096 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -12.789 -28.467 4.702 1.00 0.00 H new ATOM 450 N GLY A 31 -14.793 -25.918 8.920 1.00 0.00 N ATOM 451 CA GLY A 31 -15.165 -25.992 10.363 1.00 0.00 C ATOM 452 C GLY A 31 -13.947 -25.674 11.238 1.00 0.00 C ATOM 453 O GLY A 31 -13.865 -26.089 12.377 1.00 0.00 O ATOM 0 H GLY A 31 -15.412 -25.348 8.343 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -15.969 -25.288 10.576 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -15.542 -26.987 10.599 1.00 0.00 H new ATOM 457 N THR A 32 -12.999 -24.941 10.717 1.00 0.00 N ATOM 458 CA THR A 32 -11.792 -24.603 11.526 1.00 0.00 C ATOM 459 C THR A 32 -11.576 -23.082 11.551 1.00 0.00 C ATOM 460 O THR A 32 -11.280 -22.487 10.534 1.00 0.00 O ATOM 461 CB THR A 32 -10.630 -25.294 10.812 1.00 0.00 C ATOM 462 OG1 THR A 32 -10.870 -26.694 10.768 1.00 0.00 O ATOM 463 CG2 THR A 32 -9.330 -25.021 11.572 1.00 0.00 C ATOM 0 H THR A 32 -13.008 -24.563 9.770 1.00 0.00 H new ATOM 0 HA THR A 32 -11.888 -24.928 12.562 1.00 0.00 H new ATOM 0 HB THR A 32 -10.543 -24.908 9.796 1.00 0.00 H new ATOM 0 HG1 THR A 32 -11.562 -26.887 10.101 1.00 0.00 H new ATOM 0 HG21 THR A 32 -8.501 -25.513 11.064 1.00 0.00 H new ATOM 0 HG22 THR A 32 -9.148 -23.947 11.607 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.414 -25.408 12.587 1.00 0.00 H new ATOM 471 N PRO A 33 -11.732 -22.495 12.716 1.00 0.00 N ATOM 472 CA PRO A 33 -11.546 -21.028 12.852 1.00 0.00 C ATOM 473 C PRO A 33 -10.062 -20.660 12.746 1.00 0.00 C ATOM 474 O PRO A 33 -9.193 -21.426 13.113 1.00 0.00 O ATOM 475 CB PRO A 33 -12.081 -20.724 14.250 1.00 0.00 C ATOM 476 CG PRO A 33 -11.945 -22.009 15.002 1.00 0.00 C ATOM 477 CD PRO A 33 -12.089 -23.124 13.997 1.00 0.00 C ATOM 0 HA PRO A 33 -12.055 -20.461 12.073 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -11.512 -19.926 14.726 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -13.120 -20.396 14.213 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -10.978 -22.063 15.502 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.709 -22.086 15.776 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.428 -23.959 14.230 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -13.106 -23.517 13.979 1.00 0.00 H new ATOM 485 N PHE A 34 -9.770 -19.489 12.249 1.00 0.00 N ATOM 486 CA PHE A 34 -8.347 -19.057 12.118 1.00 0.00 C ATOM 487 C PHE A 34 -7.625 -19.217 13.463 1.00 0.00 C ATOM 488 O PHE A 34 -6.430 -19.432 13.516 1.00 0.00 O ATOM 489 CB PHE A 34 -8.436 -17.580 11.700 1.00 0.00 C ATOM 490 CG PHE A 34 -7.106 -16.885 11.893 1.00 0.00 C ATOM 491 CD1 PHE A 34 -6.146 -16.907 10.875 1.00 0.00 C ATOM 492 CD2 PHE A 34 -6.838 -16.216 13.094 1.00 0.00 C ATOM 493 CE1 PHE A 34 -4.918 -16.260 11.058 1.00 0.00 C ATOM 494 CE2 PHE A 34 -5.611 -15.569 13.277 1.00 0.00 C ATOM 495 CZ PHE A 34 -4.651 -15.591 12.259 1.00 0.00 C ATOM 0 H PHE A 34 -10.458 -18.809 11.926 1.00 0.00 H new ATOM 0 HA PHE A 34 -7.783 -19.648 11.396 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -8.739 -17.511 10.655 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -9.203 -17.077 12.288 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -6.352 -17.423 9.949 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -7.579 -16.200 13.879 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -4.177 -16.277 10.273 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -5.405 -15.053 14.203 1.00 0.00 H new ATOM 0 HZ PHE A 34 -3.704 -15.092 12.400 1.00 0.00 H new ATOM 505 N VAL A 35 -8.342 -19.113 14.545 1.00 0.00 N ATOM 506 CA VAL A 35 -7.698 -19.256 15.880 1.00 0.00 C ATOM 507 C VAL A 35 -7.272 -20.708 16.119 1.00 0.00 C ATOM 508 O VAL A 35 -6.491 -20.997 17.004 1.00 0.00 O ATOM 509 CB VAL A 35 -8.778 -18.839 16.877 1.00 0.00 C ATOM 510 CG1 VAL A 35 -9.232 -17.413 16.561 1.00 0.00 C ATOM 511 CG2 VAL A 35 -9.972 -19.790 16.767 1.00 0.00 C ATOM 0 H VAL A 35 -9.346 -18.935 14.564 1.00 0.00 H new ATOM 0 HA VAL A 35 -6.797 -18.650 15.972 1.00 0.00 H new ATOM 0 HB VAL A 35 -8.376 -18.880 17.889 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -10.003 -17.111 17.270 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -8.382 -16.735 16.638 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -9.635 -17.375 15.549 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -10.742 -19.491 17.479 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -10.377 -19.750 15.756 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -9.649 -20.807 16.988 1.00 0.00 H new ATOM 521 N ASP A 36 -7.775 -21.627 15.338 1.00 0.00 N ATOM 522 CA ASP A 36 -7.393 -23.057 15.528 1.00 0.00 C ATOM 523 C ASP A 36 -6.290 -23.462 14.538 1.00 0.00 C ATOM 524 O ASP A 36 -5.759 -24.553 14.606 1.00 0.00 O ATOM 525 CB ASP A 36 -8.673 -23.847 15.255 1.00 0.00 C ATOM 526 CG ASP A 36 -8.453 -25.318 15.619 1.00 0.00 C ATOM 527 OD1 ASP A 36 -7.797 -25.569 16.616 1.00 0.00 O ATOM 528 OD2 ASP A 36 -8.943 -26.167 14.893 1.00 0.00 O ATOM 0 H ASP A 36 -8.432 -21.450 14.578 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.998 -23.244 16.527 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -9.498 -23.437 15.838 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -8.950 -23.759 14.205 1.00 0.00 H new ATOM 533 N LEU A 37 -5.940 -22.600 13.620 1.00 0.00 N ATOM 534 CA LEU A 37 -4.875 -22.952 12.635 1.00 0.00 C ATOM 535 C LEU A 37 -3.625 -23.465 13.358 1.00 0.00 C ATOM 536 O LEU A 37 -3.449 -23.257 14.541 1.00 0.00 O ATOM 537 CB LEU A 37 -4.571 -21.649 11.895 1.00 0.00 C ATOM 538 CG LEU A 37 -5.662 -21.387 10.854 1.00 0.00 C ATOM 539 CD1 LEU A 37 -5.358 -20.084 10.112 1.00 0.00 C ATOM 540 CD2 LEU A 37 -5.706 -22.543 9.854 1.00 0.00 C ATOM 0 H LEU A 37 -6.344 -21.670 13.510 1.00 0.00 H new ATOM 0 HA LEU A 37 -5.191 -23.743 11.955 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.521 -20.820 12.601 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.597 -21.713 11.409 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.626 -21.305 11.355 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -6.135 -19.898 9.371 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.329 -19.258 10.823 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -4.393 -20.166 9.613 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.484 -22.354 9.114 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.741 -22.628 9.354 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -5.924 -23.472 10.381 1.00 0.00 H new ATOM 552 N SER A 38 -2.756 -24.136 12.649 1.00 0.00 N ATOM 553 CA SER A 38 -1.515 -24.665 13.288 1.00 0.00 C ATOM 554 C SER A 38 -0.805 -23.561 14.076 1.00 0.00 C ATOM 555 O SER A 38 -0.953 -22.389 13.791 1.00 0.00 O ATOM 556 CB SER A 38 -0.643 -25.135 12.123 1.00 0.00 C ATOM 557 OG SER A 38 -1.383 -26.031 11.308 1.00 0.00 O ATOM 0 H SER A 38 -2.852 -24.341 11.654 1.00 0.00 H new ATOM 0 HA SER A 38 -1.727 -25.468 13.994 1.00 0.00 H new ATOM 0 HB2 SER A 38 -0.313 -24.279 11.534 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.253 -25.627 12.501 1.00 0.00 H new ATOM 0 HG SER A 38 -0.824 -26.331 10.561 1.00 0.00 H new ATOM 563 N ASP A 39 -0.036 -23.926 15.065 1.00 0.00 N ATOM 564 CA ASP A 39 0.683 -22.896 15.867 1.00 0.00 C ATOM 565 C ASP A 39 1.638 -22.104 14.971 1.00 0.00 C ATOM 566 O ASP A 39 1.996 -20.982 15.267 1.00 0.00 O ATOM 567 CB ASP A 39 1.462 -23.683 16.920 1.00 0.00 C ATOM 568 CG ASP A 39 1.422 -22.931 18.252 1.00 0.00 C ATOM 569 OD1 ASP A 39 0.399 -22.995 18.914 1.00 0.00 O ATOM 570 OD2 ASP A 39 2.412 -22.303 18.586 1.00 0.00 O ATOM 0 H ASP A 39 0.125 -24.891 15.352 1.00 0.00 H new ATOM 0 HA ASP A 39 0.002 -22.176 16.321 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.031 -24.677 17.038 1.00 0.00 H new ATOM 0 HB3 ASP A 39 2.494 -23.819 16.598 1.00 0.00 H new ATOM 575 N SER A 40 2.055 -22.681 13.877 1.00 0.00 N ATOM 576 CA SER A 40 2.988 -21.962 12.961 1.00 0.00 C ATOM 577 C SER A 40 2.440 -21.975 11.531 1.00 0.00 C ATOM 578 O SER A 40 3.178 -22.114 10.575 1.00 0.00 O ATOM 579 CB SER A 40 4.297 -22.746 13.043 1.00 0.00 C ATOM 580 OG SER A 40 5.376 -21.903 12.667 1.00 0.00 O ATOM 0 H SER A 40 1.790 -23.619 13.577 1.00 0.00 H new ATOM 0 HA SER A 40 3.120 -20.916 13.238 1.00 0.00 H new ATOM 0 HB2 SER A 40 4.448 -23.118 14.056 1.00 0.00 H new ATOM 0 HB3 SER A 40 4.255 -23.615 12.387 1.00 0.00 H new ATOM 0 HG SER A 40 6.217 -22.404 12.721 1.00 0.00 H new ATOM 586 N PHE A 41 1.152 -21.833 11.378 1.00 0.00 N ATOM 587 CA PHE A 41 0.555 -21.839 10.010 1.00 0.00 C ATOM 588 C PHE A 41 1.230 -20.778 9.131 1.00 0.00 C ATOM 589 O PHE A 41 1.480 -19.668 9.557 1.00 0.00 O ATOM 590 CB PHE A 41 -0.933 -21.519 10.234 1.00 0.00 C ATOM 591 CG PHE A 41 -1.599 -21.156 8.924 1.00 0.00 C ATOM 592 CD1 PHE A 41 -2.052 -22.163 8.065 1.00 0.00 C ATOM 593 CD2 PHE A 41 -1.759 -19.810 8.574 1.00 0.00 C ATOM 594 CE1 PHE A 41 -2.668 -21.823 6.854 1.00 0.00 C ATOM 595 CE2 PHE A 41 -2.373 -19.471 7.363 1.00 0.00 C ATOM 596 CZ PHE A 41 -2.829 -20.477 6.503 1.00 0.00 C ATOM 0 H PHE A 41 0.486 -21.713 12.141 1.00 0.00 H new ATOM 0 HA PHE A 41 0.689 -22.790 9.495 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -1.434 -22.380 10.677 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -1.032 -20.694 10.940 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -1.927 -23.201 8.335 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -1.409 -19.034 9.238 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -3.019 -22.599 6.190 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -2.495 -18.433 7.092 1.00 0.00 H new ATOM 0 HZ PHE A 41 -3.305 -20.215 5.569 1.00 0.00 H new ATOM 606 N MET A 42 1.512 -21.112 7.898 1.00 0.00 N ATOM 607 CA MET A 42 2.156 -20.125 6.984 1.00 0.00 C ATOM 608 C MET A 42 1.190 -19.758 5.857 1.00 0.00 C ATOM 609 O MET A 42 0.539 -20.607 5.281 1.00 0.00 O ATOM 610 CB MET A 42 3.389 -20.832 6.416 1.00 0.00 C ATOM 611 CG MET A 42 4.250 -21.372 7.563 1.00 0.00 C ATOM 612 SD MET A 42 5.825 -20.480 7.612 1.00 0.00 S ATOM 613 CE MET A 42 6.662 -21.558 8.802 1.00 0.00 C ATOM 0 H MET A 42 1.324 -22.026 7.486 1.00 0.00 H new ATOM 0 HA MET A 42 2.425 -19.204 7.500 1.00 0.00 H new ATOM 0 HB2 MET A 42 3.083 -21.649 5.763 1.00 0.00 H new ATOM 0 HB3 MET A 42 3.970 -20.138 5.808 1.00 0.00 H new ATOM 0 HG2 MET A 42 3.725 -21.256 8.511 1.00 0.00 H new ATOM 0 HG3 MET A 42 4.429 -22.439 7.426 1.00 0.00 H new ATOM 0 HE1 MET A 42 7.671 -21.186 8.983 1.00 0.00 H new ATOM 0 HE2 MET A 42 6.105 -21.567 9.739 1.00 0.00 H new ATOM 0 HE3 MET A 42 6.715 -22.570 8.401 1.00 0.00 H new ATOM 623 N CYS A 43 1.088 -18.498 5.541 1.00 0.00 N ATOM 624 CA CYS A 43 0.162 -18.072 4.455 1.00 0.00 C ATOM 625 C CYS A 43 0.449 -18.851 3.165 1.00 0.00 C ATOM 626 O CYS A 43 1.588 -18.972 2.760 1.00 0.00 O ATOM 627 CB CYS A 43 0.466 -16.592 4.252 1.00 0.00 C ATOM 628 SG CYS A 43 -0.788 -15.849 3.185 1.00 0.00 S ATOM 0 H CYS A 43 1.607 -17.743 5.989 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.882 -18.255 4.709 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.487 -16.081 5.214 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.453 -16.472 3.806 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.048 -14.643 3.595 1.00 0.00 H new ATOM 633 N PRO A 44 -0.595 -19.352 2.548 1.00 0.00 N ATOM 634 CA PRO A 44 -0.428 -20.113 1.287 1.00 0.00 C ATOM 635 C PRO A 44 -0.135 -19.160 0.118 1.00 0.00 C ATOM 636 O PRO A 44 0.099 -19.589 -0.994 1.00 0.00 O ATOM 637 CB PRO A 44 -1.778 -20.796 1.098 1.00 0.00 C ATOM 638 CG PRO A 44 -2.757 -19.941 1.837 1.00 0.00 C ATOM 639 CD PRO A 44 -2.006 -19.266 2.957 1.00 0.00 C ATOM 0 HA PRO A 44 0.402 -20.818 1.322 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -2.038 -20.869 0.042 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.764 -21.811 1.494 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.201 -19.201 1.171 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -3.574 -20.545 2.231 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -2.322 -18.230 3.081 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -2.176 -19.768 3.910 1.00 0.00 H new ATOM 647 N ALA A 45 -0.147 -17.873 0.356 1.00 0.00 N ATOM 648 CA ALA A 45 0.128 -16.911 -0.749 1.00 0.00 C ATOM 649 C ALA A 45 1.460 -16.192 -0.517 1.00 0.00 C ATOM 650 O ALA A 45 2.185 -15.900 -1.447 1.00 0.00 O ATOM 651 CB ALA A 45 -1.032 -15.916 -0.710 1.00 0.00 C ATOM 0 H ALA A 45 -0.335 -17.450 1.265 1.00 0.00 H new ATOM 0 HA ALA A 45 0.205 -17.411 -1.715 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.901 -15.173 -1.497 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.972 -16.446 -0.865 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.052 -15.418 0.259 1.00 0.00 H new ATOM 657 N CYS A 46 1.791 -15.904 0.711 1.00 0.00 N ATOM 658 CA CYS A 46 3.082 -15.206 0.980 1.00 0.00 C ATOM 659 C CYS A 46 3.903 -15.954 2.056 1.00 0.00 C ATOM 660 O CYS A 46 4.950 -15.503 2.477 1.00 0.00 O ATOM 661 CB CYS A 46 2.678 -13.771 1.393 1.00 0.00 C ATOM 662 SG CYS A 46 2.336 -13.638 3.170 1.00 0.00 S ATOM 0 H CYS A 46 1.229 -16.119 1.535 1.00 0.00 H new ATOM 0 HA CYS A 46 3.742 -15.180 0.113 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.477 -13.080 1.126 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.794 -13.469 0.831 1.00 0.00 H new ATOM 0 HG CYS A 46 1.186 -14.184 3.433 1.00 0.00 H new ATOM 667 N ARG A 47 3.447 -17.113 2.469 1.00 0.00 N ATOM 668 CA ARG A 47 4.204 -17.924 3.477 1.00 0.00 C ATOM 669 C ARG A 47 4.517 -17.136 4.758 1.00 0.00 C ATOM 670 O ARG A 47 5.399 -17.508 5.509 1.00 0.00 O ATOM 671 CB ARG A 47 5.501 -18.309 2.765 1.00 0.00 C ATOM 672 CG ARG A 47 6.149 -19.490 3.491 1.00 0.00 C ATOM 673 CD ARG A 47 7.669 -19.323 3.480 1.00 0.00 C ATOM 674 NE ARG A 47 8.202 -20.701 3.286 1.00 0.00 N ATOM 675 CZ ARG A 47 8.765 -21.030 2.156 1.00 0.00 C ATOM 676 NH1 ARG A 47 8.255 -21.984 1.427 1.00 0.00 N ATOM 677 NH2 ARG A 47 9.838 -20.405 1.755 1.00 0.00 N ATOM 0 H ARG A 47 2.576 -17.535 2.148 1.00 0.00 H new ATOM 0 HA ARG A 47 3.618 -18.783 3.803 1.00 0.00 H new ATOM 0 HB2 ARG A 47 5.294 -18.574 1.728 1.00 0.00 H new ATOM 0 HB3 ARG A 47 6.184 -17.460 2.747 1.00 0.00 H new ATOM 0 HG2 ARG A 47 5.786 -19.543 4.517 1.00 0.00 H new ATOM 0 HG3 ARG A 47 5.872 -20.426 3.006 1.00 0.00 H new ATOM 0 HD2 ARG A 47 7.988 -18.659 2.677 1.00 0.00 H new ATOM 0 HD3 ARG A 47 8.026 -18.889 4.414 1.00 0.00 H new ATOM 0 HE ARG A 47 8.127 -21.387 4.037 1.00 0.00 H new ATOM 0 HH11 ARG A 47 7.416 -22.473 1.740 1.00 0.00 H new ATOM 0 HH12 ARG A 47 8.695 -22.241 0.543 1.00 0.00 H new ATOM 0 HH21 ARG A 47 10.237 -19.659 2.325 1.00 0.00 H new ATOM 0 HH22 ARG A 47 10.278 -20.662 0.872 1.00 0.00 H new ATOM 691 N SER A 48 3.813 -16.074 5.035 1.00 0.00 N ATOM 692 CA SER A 48 4.101 -15.313 6.288 1.00 0.00 C ATOM 693 C SER A 48 3.569 -16.091 7.498 1.00 0.00 C ATOM 694 O SER A 48 2.792 -17.012 7.342 1.00 0.00 O ATOM 695 CB SER A 48 3.361 -13.984 6.145 1.00 0.00 C ATOM 696 OG SER A 48 4.115 -13.108 5.321 1.00 0.00 O ATOM 0 H SER A 48 3.059 -15.702 4.458 1.00 0.00 H new ATOM 0 HA SER A 48 5.170 -15.160 6.438 1.00 0.00 H new ATOM 0 HB2 SER A 48 2.375 -14.150 5.711 1.00 0.00 H new ATOM 0 HB3 SER A 48 3.206 -13.534 7.126 1.00 0.00 H new ATOM 0 HG SER A 48 3.725 -13.087 4.422 1.00 0.00 H new ATOM 702 N PRO A 49 4.000 -15.696 8.670 1.00 0.00 N ATOM 703 CA PRO A 49 3.546 -16.377 9.906 1.00 0.00 C ATOM 704 C PRO A 49 2.074 -16.055 10.176 1.00 0.00 C ATOM 705 O PRO A 49 1.645 -14.926 10.050 1.00 0.00 O ATOM 706 CB PRO A 49 4.446 -15.791 10.991 1.00 0.00 C ATOM 707 CG PRO A 49 4.878 -14.463 10.457 1.00 0.00 C ATOM 708 CD PRO A 49 4.933 -14.596 8.957 1.00 0.00 C ATOM 0 HA PRO A 49 3.614 -17.463 9.851 1.00 0.00 H new ATOM 0 HB2 PRO A 49 3.909 -15.682 11.933 1.00 0.00 H new ATOM 0 HB3 PRO A 49 5.303 -16.436 11.185 1.00 0.00 H new ATOM 0 HG2 PRO A 49 4.177 -13.681 10.751 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.853 -14.184 10.857 1.00 0.00 H new ATOM 0 HD2 PRO A 49 4.629 -13.674 8.462 1.00 0.00 H new ATOM 0 HD3 PRO A 49 5.941 -14.826 8.612 1.00 0.00 H new ATOM 716 N LYS A 50 1.294 -17.039 10.536 1.00 0.00 N ATOM 717 CA LYS A 50 -0.155 -16.793 10.806 1.00 0.00 C ATOM 718 C LYS A 50 -0.336 -15.584 11.727 1.00 0.00 C ATOM 719 O LYS A 50 -1.353 -14.921 11.699 1.00 0.00 O ATOM 720 CB LYS A 50 -0.649 -18.073 11.484 1.00 0.00 C ATOM 721 CG LYS A 50 -2.170 -18.023 11.627 1.00 0.00 C ATOM 722 CD LYS A 50 -2.605 -19.010 12.712 1.00 0.00 C ATOM 723 CE LYS A 50 -3.823 -18.456 13.450 1.00 0.00 C ATOM 724 NZ LYS A 50 -3.273 -17.418 14.366 1.00 0.00 N ATOM 0 H LYS A 50 1.597 -18.005 10.655 1.00 0.00 H new ATOM 0 HA LYS A 50 -0.712 -16.571 9.896 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.357 -18.944 10.897 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -0.185 -18.180 12.464 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -2.490 -17.014 11.887 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -2.645 -18.274 10.679 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -2.846 -19.975 12.265 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -1.788 -19.179 13.413 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -4.546 -18.028 12.755 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -4.340 -19.239 14.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -3.497 -17.670 15.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -2.241 -17.363 14.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -3.697 -16.496 14.140 1.00 0.00 H new ATOM 738 N ASN A 51 0.644 -15.282 12.531 1.00 0.00 N ATOM 739 CA ASN A 51 0.515 -14.102 13.432 1.00 0.00 C ATOM 740 C ASN A 51 0.404 -12.821 12.598 1.00 0.00 C ATOM 741 O ASN A 51 0.013 -11.781 13.092 1.00 0.00 O ATOM 742 CB ASN A 51 1.793 -14.096 14.271 1.00 0.00 C ATOM 743 CG ASN A 51 1.496 -13.509 15.654 1.00 0.00 C ATOM 744 OD1 ASN A 51 0.485 -12.865 15.848 1.00 0.00 O ATOM 745 ND2 ASN A 51 2.340 -13.710 16.628 1.00 0.00 N ATOM 0 H ASN A 51 1.522 -15.796 12.604 1.00 0.00 H new ATOM 0 HA ASN A 51 -0.375 -14.152 14.060 1.00 0.00 H new ATOM 0 HB2 ASN A 51 2.180 -15.110 14.371 1.00 0.00 H new ATOM 0 HB3 ASN A 51 2.564 -13.508 13.773 1.00 0.00 H new ATOM 0 HD21 ASN A 51 2.151 -13.326 17.554 1.00 0.00 H new ATOM 0 HD22 ASN A 51 3.189 -14.251 16.464 1.00 0.00 H new ATOM 752 N GLN A 52 0.733 -12.890 11.337 1.00 0.00 N ATOM 753 CA GLN A 52 0.633 -11.682 10.472 1.00 0.00 C ATOM 754 C GLN A 52 -0.795 -11.539 9.927 1.00 0.00 C ATOM 755 O GLN A 52 -1.112 -10.588 9.237 1.00 0.00 O ATOM 756 CB GLN A 52 1.622 -11.930 9.332 1.00 0.00 C ATOM 757 CG GLN A 52 2.610 -10.766 9.245 1.00 0.00 C ATOM 758 CD GLN A 52 1.852 -9.477 8.922 1.00 0.00 C ATOM 759 OE1 GLN A 52 1.010 -9.463 7.925 1.00 0.00 O flip ATOM 760 NE2 GLN A 52 2.029 -8.473 9.583 1.00 0.00 N flip ATOM 0 H GLN A 52 1.067 -13.732 10.869 1.00 0.00 H new ATOM 0 HA GLN A 52 0.859 -10.764 11.014 1.00 0.00 H new ATOM 0 HB2 GLN A 52 2.159 -12.864 9.500 1.00 0.00 H new ATOM 0 HB3 GLN A 52 1.086 -12.036 8.389 1.00 0.00 H new ATOM 0 HG2 GLN A 52 3.146 -10.659 10.188 1.00 0.00 H new ATOM 0 HG3 GLN A 52 3.356 -10.965 8.475 1.00 0.00 H new ATOM 0 HE21 GLN A 52 2.687 -8.485 10.362 1.00 0.00 H new ATOM 0 HE22 GLN A 52 1.519 -7.618 9.359 1.00 0.00 H new ATOM 769 N PHE A 53 -1.664 -12.475 10.226 1.00 0.00 N ATOM 770 CA PHE A 53 -3.062 -12.373 9.714 1.00 0.00 C ATOM 771 C PHE A 53 -3.896 -11.461 10.614 1.00 0.00 C ATOM 772 O PHE A 53 -3.883 -11.584 11.824 1.00 0.00 O ATOM 773 CB PHE A 53 -3.618 -13.797 9.763 1.00 0.00 C ATOM 774 CG PHE A 53 -3.091 -14.588 8.591 1.00 0.00 C ATOM 775 CD1 PHE A 53 -1.717 -14.810 8.453 1.00 0.00 C ATOM 776 CD2 PHE A 53 -3.983 -15.101 7.640 1.00 0.00 C ATOM 777 CE1 PHE A 53 -1.233 -15.545 7.364 1.00 0.00 C ATOM 778 CE2 PHE A 53 -3.499 -15.834 6.552 1.00 0.00 C ATOM 779 CZ PHE A 53 -2.123 -16.057 6.413 1.00 0.00 C ATOM 0 H PHE A 53 -1.466 -13.297 10.797 1.00 0.00 H new ATOM 0 HA PHE A 53 -3.091 -11.953 8.709 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.331 -14.278 10.698 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -4.707 -13.774 9.738 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -1.030 -14.415 9.186 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -5.044 -14.930 7.747 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.172 -15.717 7.258 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -4.186 -16.228 5.818 1.00 0.00 H new ATOM 0 HZ PHE A 53 -1.749 -16.623 5.573 1.00 0.00 H new ATOM 789 N LYS A 54 -4.634 -10.555 10.035 1.00 0.00 N ATOM 790 CA LYS A 54 -5.481 -9.650 10.857 1.00 0.00 C ATOM 791 C LYS A 54 -6.955 -9.884 10.521 1.00 0.00 C ATOM 792 O LYS A 54 -7.374 -9.736 9.390 1.00 0.00 O ATOM 793 CB LYS A 54 -5.054 -8.233 10.472 1.00 0.00 C ATOM 794 CG LYS A 54 -4.171 -7.650 11.579 1.00 0.00 C ATOM 795 CD LYS A 54 -4.852 -6.420 12.180 1.00 0.00 C ATOM 796 CE LYS A 54 -3.847 -5.648 13.037 1.00 0.00 C ATOM 797 NZ LYS A 54 -4.200 -4.213 12.842 1.00 0.00 N ATOM 0 H LYS A 54 -4.686 -10.403 9.028 1.00 0.00 H new ATOM 0 HA LYS A 54 -5.361 -9.823 11.927 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -4.510 -8.249 9.528 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -5.932 -7.605 10.323 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -3.999 -8.398 12.353 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -3.196 -7.378 11.175 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -5.236 -5.780 11.386 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -5.706 -6.724 12.786 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -3.921 -5.934 14.086 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -2.823 -5.849 12.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -3.554 -3.618 13.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -4.115 -3.968 11.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -5.178 -4.050 13.156 1.00 0.00 H new ATOM 811 N SER A 55 -7.740 -10.264 11.491 1.00 0.00 N ATOM 812 CA SER A 55 -9.184 -10.522 11.226 1.00 0.00 C ATOM 813 C SER A 55 -9.823 -9.328 10.514 1.00 0.00 C ATOM 814 O SER A 55 -9.175 -8.347 10.208 1.00 0.00 O ATOM 815 CB SER A 55 -9.813 -10.722 12.604 1.00 0.00 C ATOM 816 OG SER A 55 -11.208 -10.459 12.535 1.00 0.00 O ATOM 0 H SER A 55 -7.444 -10.407 12.457 1.00 0.00 H new ATOM 0 HA SER A 55 -9.331 -11.387 10.580 1.00 0.00 H new ATOM 0 HB2 SER A 55 -9.642 -11.742 12.948 1.00 0.00 H new ATOM 0 HB3 SER A 55 -9.343 -10.058 13.329 1.00 0.00 H new ATOM 0 HG SER A 55 -11.610 -10.590 13.419 1.00 0.00 H new ATOM 822 N ILE A 56 -11.094 -9.411 10.255 1.00 0.00 N ATOM 823 CA ILE A 56 -11.798 -8.294 9.565 1.00 0.00 C ATOM 824 C ILE A 56 -13.301 -8.374 9.854 1.00 0.00 C ATOM 825 O ILE A 56 -14.045 -9.032 9.154 1.00 0.00 O ATOM 826 CB ILE A 56 -11.517 -8.504 8.074 1.00 0.00 C ATOM 827 CG1 ILE A 56 -12.329 -7.500 7.249 1.00 0.00 C ATOM 828 CG2 ILE A 56 -11.909 -9.927 7.672 1.00 0.00 C ATOM 829 CD1 ILE A 56 -11.555 -7.138 5.979 1.00 0.00 C ATOM 0 H ILE A 56 -11.682 -10.210 10.492 1.00 0.00 H new ATOM 0 HA ILE A 56 -11.459 -7.314 9.901 1.00 0.00 H new ATOM 0 HB ILE A 56 -10.454 -8.353 7.885 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -13.298 -7.927 6.988 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -12.524 -6.603 7.837 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -11.708 -10.074 6.611 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -11.328 -10.643 8.254 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -12.971 -10.080 7.865 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -12.133 -6.424 5.392 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -10.597 -6.694 6.251 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -11.383 -8.038 5.389 1.00 0.00 H new