USER MOD reduce.3.24.130724 H: found=0, std=0, add=405, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 407 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 14 LYS NZ :NH3+ -152:sc= 0 (180deg=-1.15) USER MOD Single : A 16 ASN : amide:sc= -0.342 X(o=-0.34,f=-0.055) USER MOD Single : A 18 GLN :FLIP amide:sc= -0.0244 F(o=-1.1,f=-0.024) USER MOD Single : A 19 GLN : amide:sc= 0.011 K(o=0.011,f=-2.2) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.867 K(o=-0.87,f=-2.7) USER MOD Single : A 26 SER OG : rot 47:sc= 1.2 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 142:sc= -1.08! (180deg=-3.77!) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.136 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 ASN :FLIP amide:sc= -0.305 F(o=-3.6!,f=-0.31) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 116:sc= 2.1 USER MOD Single : A 58 ASN : amide:sc= -0.737 X(o=-0.74,f=-0.83!) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 116 N LEU A 9 -11.106 -4.901 -0.528 1.00 0.00 N ATOM 117 CA LEU A 9 -10.794 -3.599 0.045 1.00 0.00 C ATOM 118 C LEU A 9 -10.049 -2.737 -0.970 1.00 0.00 C ATOM 119 O LEU A 9 -8.958 -3.092 -1.417 1.00 0.00 O ATOM 120 CB LEU A 9 -9.954 -3.772 1.315 1.00 0.00 C ATOM 121 CG LEU A 9 -9.878 -2.543 2.228 1.00 0.00 C ATOM 122 CD1 LEU A 9 -9.476 -2.954 3.635 1.00 0.00 C ATOM 123 CD2 LEU A 9 -8.895 -1.519 1.676 1.00 0.00 C ATOM 0 HA LEU A 9 -11.726 -3.098 0.306 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.361 -4.605 1.889 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.941 -4.051 1.025 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.866 -2.084 2.265 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.426 -2.071 4.272 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.214 -3.649 4.036 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.499 -3.437 3.608 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.858 -0.656 2.340 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.904 -1.967 1.607 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.219 -1.201 0.685 1.00 0.00 H new ATOM 135 N VAL A 10 -10.640 -1.600 -1.323 1.00 0.00 N ATOM 136 CA VAL A 10 -10.032 -0.691 -2.288 1.00 0.00 C ATOM 137 C VAL A 10 -9.347 0.471 -1.582 1.00 0.00 C ATOM 138 O VAL A 10 -9.869 1.017 -0.609 1.00 0.00 O ATOM 139 CB VAL A 10 -11.078 -0.137 -3.276 1.00 0.00 C ATOM 140 CG1 VAL A 10 -10.407 0.694 -4.360 1.00 0.00 C ATOM 141 CG2 VAL A 10 -11.887 -1.272 -3.887 1.00 0.00 C ATOM 0 H VAL A 10 -11.538 -1.286 -0.956 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.291 -1.264 -2.845 1.00 0.00 H new ATOM 0 HB VAL A 10 -11.760 0.512 -2.727 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -11.163 1.075 -5.046 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.878 1.530 -3.902 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.699 0.073 -4.909 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -12.621 -0.863 -4.582 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.219 -1.948 -4.421 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -12.401 -1.819 -3.097 1.00 0.00 H new ATOM 151 N VAL A 11 -8.172 0.847 -2.079 1.00 0.00 N ATOM 152 CA VAL A 11 -7.407 1.939 -1.494 1.00 0.00 C ATOM 153 C VAL A 11 -7.052 2.987 -2.550 1.00 0.00 C ATOM 154 O VAL A 11 -7.101 2.712 -3.748 1.00 0.00 O ATOM 155 CB VAL A 11 -6.118 1.414 -0.830 1.00 0.00 C ATOM 156 CG1 VAL A 11 -5.051 1.113 -1.873 1.00 0.00 C ATOM 157 CG2 VAL A 11 -5.605 2.400 0.204 1.00 0.00 C ATOM 0 H VAL A 11 -7.730 0.409 -2.887 1.00 0.00 H new ATOM 0 HA VAL A 11 -8.032 2.406 -0.732 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.357 0.482 -0.318 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.152 0.744 -1.378 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.421 0.356 -2.564 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.814 2.023 -2.424 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.695 2.009 0.660 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.389 3.353 -0.278 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -6.362 2.547 0.974 1.00 0.00 H new ATOM 167 N ARG A 12 -6.694 4.186 -2.098 1.00 0.00 N ATOM 168 CA ARG A 12 -6.336 5.272 -3.007 1.00 0.00 C ATOM 169 C ARG A 12 -5.044 5.951 -2.568 1.00 0.00 C ATOM 170 O ARG A 12 -4.947 6.462 -1.452 1.00 0.00 O ATOM 171 CB ARG A 12 -7.465 6.301 -3.066 1.00 0.00 C ATOM 172 CG ARG A 12 -7.291 7.345 -4.156 1.00 0.00 C ATOM 173 CD ARG A 12 -7.440 6.739 -5.542 1.00 0.00 C ATOM 174 NE ARG A 12 -7.280 7.737 -6.596 1.00 0.00 N ATOM 175 CZ ARG A 12 -8.104 7.858 -7.632 1.00 0.00 C ATOM 176 NH1 ARG A 12 -9.150 7.050 -7.752 1.00 0.00 N ATOM 177 NH2 ARG A 12 -7.885 8.790 -8.549 1.00 0.00 N ATOM 0 H ARG A 12 -6.644 4.430 -1.109 1.00 0.00 H new ATOM 0 HA ARG A 12 -6.181 4.845 -3.998 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -8.410 5.780 -3.223 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.535 6.805 -2.102 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -8.029 8.136 -4.023 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.308 7.807 -4.064 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.699 5.950 -5.674 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -8.421 6.273 -5.630 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.490 8.379 -6.534 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.324 6.333 -7.048 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.780 7.146 -8.548 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.084 9.415 -8.460 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.518 8.882 -9.344 1.00 0.00 H new ATOM 191 N ALA A 13 -4.052 5.954 -3.454 1.00 0.00 N ATOM 192 CA ALA A 13 -2.766 6.576 -3.162 1.00 0.00 C ATOM 193 C ALA A 13 -2.923 8.064 -2.873 1.00 0.00 C ATOM 194 O ALA A 13 -3.545 8.794 -3.645 1.00 0.00 O ATOM 195 CB ALA A 13 -1.806 6.364 -4.322 1.00 0.00 C ATOM 0 H ALA A 13 -4.115 5.532 -4.381 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.358 6.102 -2.269 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.849 6.833 -4.093 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.658 5.296 -4.481 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.222 6.811 -5.225 1.00 0.00 H new ATOM 201 N LYS A 14 -2.356 8.509 -1.756 1.00 0.00 N ATOM 202 CA LYS A 14 -2.429 9.915 -1.372 1.00 0.00 C ATOM 203 C LYS A 14 -1.188 10.663 -1.844 1.00 0.00 C ATOM 204 O LYS A 14 -1.276 11.578 -2.663 1.00 0.00 O ATOM 205 CB LYS A 14 -2.573 10.051 0.145 1.00 0.00 C ATOM 206 CG LYS A 14 -3.763 9.295 0.714 1.00 0.00 C ATOM 207 CD LYS A 14 -3.998 9.633 2.179 1.00 0.00 C ATOM 208 CE LYS A 14 -2.825 9.212 3.054 1.00 0.00 C ATOM 209 NZ LYS A 14 -3.104 9.434 4.501 1.00 0.00 N ATOM 0 H LYS A 14 -1.842 7.918 -1.102 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.306 10.352 -1.849 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.662 9.690 0.622 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.669 11.107 0.399 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.656 9.536 0.137 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.596 8.223 0.610 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.161 10.706 2.282 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.905 9.138 2.525 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.605 8.158 2.884 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.937 9.774 2.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.210 9.600 5.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.724 10.262 4.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.574 8.595 4.897 1.00 0.00 H new ATOM 223 N PHE A 15 -0.032 10.267 -1.321 1.00 0.00 N ATOM 224 CA PHE A 15 1.230 10.895 -1.693 1.00 0.00 C ATOM 225 C PHE A 15 1.971 10.039 -2.714 1.00 0.00 C ATOM 226 O PHE A 15 1.678 8.854 -2.875 1.00 0.00 O ATOM 227 CB PHE A 15 2.111 11.105 -0.458 1.00 0.00 C ATOM 228 CG PHE A 15 1.386 11.714 0.710 1.00 0.00 C ATOM 229 CD1 PHE A 15 0.766 12.948 0.595 1.00 0.00 C ATOM 230 CD2 PHE A 15 1.328 11.050 1.926 1.00 0.00 C ATOM 231 CE1 PHE A 15 0.101 13.509 1.670 1.00 0.00 C ATOM 232 CE2 PHE A 15 0.665 11.606 3.004 1.00 0.00 C ATOM 233 CZ PHE A 15 0.051 12.836 2.875 1.00 0.00 C ATOM 0 H PHE A 15 0.057 9.514 -0.638 1.00 0.00 H new ATOM 0 HA PHE A 15 1.008 11.865 -2.138 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.528 10.145 -0.154 1.00 0.00 H new ATOM 0 HB3 PHE A 15 2.950 11.747 -0.727 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.803 13.478 -0.345 1.00 0.00 H new ATOM 0 HD2 PHE A 15 1.806 10.087 2.032 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.378 14.471 1.567 1.00 0.00 H new ATOM 0 HE2 PHE A 15 0.627 11.079 3.946 1.00 0.00 H new ATOM 0 HZ PHE A 15 -0.468 13.272 3.716 1.00 0.00 H new ATOM 243 N ASN A 16 2.931 10.645 -3.403 1.00 0.00 N ATOM 244 CA ASN A 16 3.716 9.935 -4.406 1.00 0.00 C ATOM 245 C ASN A 16 4.736 9.019 -3.738 1.00 0.00 C ATOM 246 O ASN A 16 5.238 9.322 -2.657 1.00 0.00 O ATOM 247 CB ASN A 16 4.429 10.928 -5.325 1.00 0.00 C ATOM 248 CG ASN A 16 5.418 11.799 -4.578 1.00 0.00 C ATOM 249 OD1 ASN A 16 6.590 11.449 -4.440 1.00 0.00 O ATOM 250 ND2 ASN A 16 4.949 12.941 -4.090 1.00 0.00 N ATOM 0 H ASN A 16 3.185 11.626 -3.286 1.00 0.00 H new ATOM 0 HA ASN A 16 3.037 9.326 -5.003 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.951 10.382 -6.110 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.689 11.561 -5.815 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.568 13.569 -3.577 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.970 13.191 -4.228 1.00 0.00 H new ATOM 257 N PHE A 17 5.038 7.899 -4.387 1.00 0.00 N ATOM 258 CA PHE A 17 5.999 6.946 -3.846 1.00 0.00 C ATOM 259 C PHE A 17 6.838 6.323 -4.958 1.00 0.00 C ATOM 260 O PHE A 17 6.312 5.920 -5.995 1.00 0.00 O ATOM 261 CB PHE A 17 5.268 5.850 -3.069 1.00 0.00 C ATOM 262 CG PHE A 17 6.135 5.131 -2.076 1.00 0.00 C ATOM 263 CD1 PHE A 17 6.995 4.125 -2.484 1.00 0.00 C ATOM 264 CD2 PHE A 17 6.087 5.462 -0.730 1.00 0.00 C ATOM 265 CE1 PHE A 17 7.791 3.461 -1.569 1.00 0.00 C ATOM 266 CE2 PHE A 17 6.881 4.802 0.189 1.00 0.00 C ATOM 267 CZ PHE A 17 7.733 3.800 -0.232 1.00 0.00 C ATOM 0 H PHE A 17 4.633 7.630 -5.284 1.00 0.00 H new ATOM 0 HA PHE A 17 6.668 7.482 -3.172 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.421 6.292 -2.545 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.863 5.125 -3.775 1.00 0.00 H new ATOM 0 HD1 PHE A 17 7.044 3.856 -3.529 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.422 6.244 -0.396 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.457 2.678 -1.900 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.835 5.069 1.234 1.00 0.00 H new ATOM 0 HZ PHE A 17 8.354 3.282 0.484 1.00 0.00 H new ATOM 277 N GLN A 18 8.145 6.248 -4.729 1.00 0.00 N ATOM 278 CA GLN A 18 9.065 5.679 -5.707 1.00 0.00 C ATOM 279 C GLN A 18 9.641 4.359 -5.204 1.00 0.00 C ATOM 280 O GLN A 18 10.226 4.297 -4.124 1.00 0.00 O ATOM 281 CB GLN A 18 10.198 6.665 -6.001 1.00 0.00 C ATOM 282 CG GLN A 18 11.177 6.177 -7.058 1.00 0.00 C ATOM 283 CD GLN A 18 10.540 6.033 -8.428 1.00 0.00 C ATOM 284 OE1 GLN A 18 9.560 6.881 -8.721 1.00 0.00 O flip ATOM 285 NE2 GLN A 18 10.929 5.171 -9.217 1.00 0.00 N flip ATOM 0 H GLN A 18 8.592 6.575 -3.872 1.00 0.00 H new ATOM 0 HA GLN A 18 8.511 5.487 -6.626 1.00 0.00 H new ATOM 0 HB2 GLN A 18 9.768 7.612 -6.327 1.00 0.00 H new ATOM 0 HB3 GLN A 18 10.743 6.864 -5.078 1.00 0.00 H new ATOM 0 HG2 GLN A 18 12.012 6.874 -7.122 1.00 0.00 H new ATOM 0 HG3 GLN A 18 11.587 5.215 -6.750 1.00 0.00 H new ATOM 0 HE21 GLN A 18 11.685 4.540 -8.951 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.495 5.088 -10.136 1.00 0.00 H new ATOM 294 N GLN A 19 9.469 3.304 -5.995 1.00 0.00 N ATOM 295 CA GLN A 19 9.972 1.985 -5.628 1.00 0.00 C ATOM 296 C GLN A 19 11.452 1.854 -5.976 1.00 0.00 C ATOM 297 O GLN A 19 12.094 2.826 -6.375 1.00 0.00 O ATOM 298 CB GLN A 19 9.169 0.893 -6.337 1.00 0.00 C ATOM 299 CG GLN A 19 9.388 0.854 -7.841 1.00 0.00 C ATOM 300 CD GLN A 19 8.618 -0.265 -8.515 1.00 0.00 C ATOM 301 OE1 GLN A 19 7.545 -0.658 -8.060 1.00 0.00 O ATOM 302 NE2 GLN A 19 9.168 -0.787 -9.606 1.00 0.00 N ATOM 0 H GLN A 19 8.986 3.337 -6.893 1.00 0.00 H new ATOM 0 HA GLN A 19 9.858 1.866 -4.551 1.00 0.00 H new ATOM 0 HB2 GLN A 19 9.437 -0.075 -5.914 1.00 0.00 H new ATOM 0 HB3 GLN A 19 8.109 1.046 -6.137 1.00 0.00 H new ATOM 0 HG2 GLN A 19 9.087 1.808 -8.273 1.00 0.00 H new ATOM 0 HG3 GLN A 19 10.452 0.733 -8.046 1.00 0.00 H new ATOM 0 HE21 GLN A 19 10.060 -0.430 -9.948 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.698 -1.545 -10.101 1.00 0.00 H new ATOM 311 N THR A 20 11.988 0.646 -5.826 1.00 0.00 N ATOM 312 CA THR A 20 13.391 0.389 -6.128 1.00 0.00 C ATOM 313 C THR A 20 13.542 -0.806 -7.062 1.00 0.00 C ATOM 314 O THR A 20 14.498 -0.884 -7.832 1.00 0.00 O ATOM 315 CB THR A 20 14.207 0.132 -4.848 1.00 0.00 C ATOM 316 OG1 THR A 20 13.661 -0.985 -4.133 1.00 0.00 O ATOM 317 CG2 THR A 20 14.212 1.361 -3.951 1.00 0.00 C ATOM 0 H THR A 20 11.471 -0.170 -5.497 1.00 0.00 H new ATOM 0 HA THR A 20 13.775 1.283 -6.619 1.00 0.00 H new ATOM 0 HB THR A 20 15.234 -0.090 -5.138 1.00 0.00 H new ATOM 0 HG1 THR A 20 14.187 -1.143 -3.321 1.00 0.00 H new ATOM 0 HG21 THR A 20 14.795 1.154 -3.054 1.00 0.00 H new ATOM 0 HG22 THR A 20 14.656 2.200 -4.486 1.00 0.00 H new ATOM 0 HG23 THR A 20 13.189 1.610 -3.670 1.00 0.00 H new ATOM 325 N ASN A 21 12.587 -1.730 -6.991 1.00 0.00 N ATOM 326 CA ASN A 21 12.612 -2.926 -7.828 1.00 0.00 C ATOM 327 C ASN A 21 11.197 -3.408 -8.128 1.00 0.00 C ATOM 328 O ASN A 21 10.223 -2.875 -7.597 1.00 0.00 O ATOM 329 CB ASN A 21 13.401 -4.042 -7.140 1.00 0.00 C ATOM 330 CG ASN A 21 14.894 -3.779 -7.120 1.00 0.00 C ATOM 331 OD1 ASN A 21 15.453 -3.228 -8.068 1.00 0.00 O ATOM 332 ND2 ASN A 21 15.549 -4.172 -6.033 1.00 0.00 N ATOM 0 H ASN A 21 11.786 -1.673 -6.362 1.00 0.00 H new ATOM 0 HA ASN A 21 13.101 -2.669 -8.768 1.00 0.00 H new ATOM 0 HB2 ASN A 21 13.043 -4.156 -6.117 1.00 0.00 H new ATOM 0 HB3 ASN A 21 13.210 -4.985 -7.652 1.00 0.00 H new ATOM 0 HD21 ASN A 21 16.555 -4.021 -5.961 1.00 0.00 H new ATOM 0 HD22 ASN A 21 15.046 -4.625 -5.270 1.00 0.00 H new ATOM 339 N GLU A 22 11.094 -4.422 -8.983 1.00 0.00 N ATOM 340 CA GLU A 22 9.800 -4.982 -9.355 1.00 0.00 C ATOM 341 C GLU A 22 9.157 -5.692 -8.169 1.00 0.00 C ATOM 342 O GLU A 22 7.953 -5.950 -8.165 1.00 0.00 O ATOM 343 CB GLU A 22 9.963 -5.956 -10.523 1.00 0.00 C ATOM 344 CG GLU A 22 10.652 -5.348 -11.733 1.00 0.00 C ATOM 345 CD GLU A 22 9.870 -4.195 -12.332 1.00 0.00 C ATOM 346 OE1 GLU A 22 10.040 -3.053 -11.858 1.00 0.00 O ATOM 347 OE2 GLU A 22 9.091 -4.435 -13.277 1.00 0.00 O ATOM 0 H GLU A 22 11.892 -4.872 -9.431 1.00 0.00 H new ATOM 0 HA GLU A 22 9.148 -4.164 -9.662 1.00 0.00 H new ATOM 0 HB2 GLU A 22 10.535 -6.821 -10.186 1.00 0.00 H new ATOM 0 HB3 GLU A 22 8.980 -6.320 -10.821 1.00 0.00 H new ATOM 0 HG2 GLU A 22 11.643 -4.999 -11.444 1.00 0.00 H new ATOM 0 HG3 GLU A 22 10.794 -6.118 -12.491 1.00 0.00 H new ATOM 354 N ASP A 23 9.971 -6.008 -7.166 1.00 0.00 N ATOM 355 CA ASP A 23 9.485 -6.688 -5.970 1.00 0.00 C ATOM 356 C ASP A 23 8.564 -5.777 -5.165 1.00 0.00 C ATOM 357 O ASP A 23 7.688 -6.248 -4.439 1.00 0.00 O ATOM 358 CB ASP A 23 10.661 -7.136 -5.100 1.00 0.00 C ATOM 359 CG ASP A 23 11.657 -7.987 -5.865 1.00 0.00 C ATOM 360 OD1 ASP A 23 11.366 -9.179 -6.096 1.00 0.00 O ATOM 361 OD2 ASP A 23 12.729 -7.459 -6.233 1.00 0.00 O ATOM 0 H ASP A 23 10.970 -5.804 -7.158 1.00 0.00 H new ATOM 0 HA ASP A 23 8.919 -7.564 -6.285 1.00 0.00 H new ATOM 0 HB2 ASP A 23 11.169 -6.258 -4.701 1.00 0.00 H new ATOM 0 HB3 ASP A 23 10.284 -7.701 -4.248 1.00 0.00 H new ATOM 366 N GLU A 24 8.765 -4.470 -5.304 1.00 0.00 N ATOM 367 CA GLU A 24 7.955 -3.491 -4.589 1.00 0.00 C ATOM 368 C GLU A 24 6.803 -3.005 -5.468 1.00 0.00 C ATOM 369 O GLU A 24 6.457 -3.652 -6.457 1.00 0.00 O ATOM 370 CB GLU A 24 8.826 -2.310 -4.151 1.00 0.00 C ATOM 371 CG GLU A 24 8.357 -1.646 -2.865 1.00 0.00 C ATOM 372 CD GLU A 24 9.273 -0.523 -2.420 1.00 0.00 C ATOM 373 OE1 GLU A 24 10.266 -0.809 -1.718 1.00 0.00 O ATOM 374 OE2 GLU A 24 8.996 0.643 -2.772 1.00 0.00 O ATOM 0 H GLU A 24 9.482 -4.065 -5.906 1.00 0.00 H new ATOM 0 HA GLU A 24 7.534 -3.966 -3.703 1.00 0.00 H new ATOM 0 HB2 GLU A 24 9.851 -2.656 -4.018 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.842 -1.567 -4.948 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.351 -1.253 -3.010 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.296 -2.395 -2.075 1.00 0.00 H new ATOM 381 N LEU A 25 6.213 -1.868 -5.108 1.00 0.00 N ATOM 382 CA LEU A 25 5.100 -1.315 -5.871 1.00 0.00 C ATOM 383 C LEU A 25 5.088 0.209 -5.789 1.00 0.00 C ATOM 384 O LEU A 25 4.890 0.783 -4.718 1.00 0.00 O ATOM 385 CB LEU A 25 3.775 -1.879 -5.345 1.00 0.00 C ATOM 386 CG LEU A 25 2.637 -1.960 -6.368 1.00 0.00 C ATOM 387 CD1 LEU A 25 1.450 -2.708 -5.780 1.00 0.00 C ATOM 388 CD2 LEU A 25 2.213 -0.571 -6.818 1.00 0.00 C ATOM 0 H LEU A 25 6.486 -1.314 -4.296 1.00 0.00 H new ATOM 0 HA LEU A 25 5.224 -1.601 -6.916 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.957 -2.879 -4.951 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.445 -1.262 -4.509 1.00 0.00 H new ATOM 0 HG LEU A 25 3.001 -2.505 -7.239 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.649 -2.758 -6.518 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.755 -3.718 -5.507 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.094 -2.185 -4.893 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.404 -0.655 -7.544 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.870 0.002 -5.956 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.061 -0.063 -7.277 1.00 0.00 H new ATOM 400 N SER A 26 5.300 0.859 -6.929 1.00 0.00 N ATOM 401 CA SER A 26 5.307 2.315 -6.993 1.00 0.00 C ATOM 402 C SER A 26 3.931 2.836 -7.392 1.00 0.00 C ATOM 403 O SER A 26 3.145 2.120 -8.011 1.00 0.00 O ATOM 404 CB SER A 26 6.363 2.799 -7.989 1.00 0.00 C ATOM 405 OG SER A 26 6.346 4.210 -8.107 1.00 0.00 O ATOM 0 H SER A 26 5.470 0.398 -7.823 1.00 0.00 H new ATOM 0 HA SER A 26 5.554 2.703 -6.005 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.350 2.470 -7.665 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.181 2.348 -8.964 1.00 0.00 H new ATOM 0 HG SER A 26 6.318 4.613 -7.214 1.00 0.00 H new ATOM 411 N PHE A 27 3.639 4.083 -7.037 1.00 0.00 N ATOM 412 CA PHE A 27 2.349 4.679 -7.364 1.00 0.00 C ATOM 413 C PHE A 27 2.377 6.195 -7.218 1.00 0.00 C ATOM 414 O PHE A 27 3.252 6.755 -6.557 1.00 0.00 O ATOM 415 CB PHE A 27 1.254 4.095 -6.468 1.00 0.00 C ATOM 416 CG PHE A 27 1.601 4.113 -5.006 1.00 0.00 C ATOM 417 CD1 PHE A 27 1.462 5.271 -4.257 1.00 0.00 C ATOM 418 CD2 PHE A 27 2.068 2.968 -4.382 1.00 0.00 C ATOM 419 CE1 PHE A 27 1.781 5.286 -2.913 1.00 0.00 C ATOM 420 CE2 PHE A 27 2.389 2.977 -3.038 1.00 0.00 C ATOM 421 CZ PHE A 27 2.246 4.137 -2.303 1.00 0.00 C ATOM 0 H PHE A 27 4.274 4.697 -6.526 1.00 0.00 H new ATOM 0 HA PHE A 27 2.133 4.443 -8.406 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.333 4.657 -6.621 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.056 3.068 -6.773 1.00 0.00 H new ATOM 0 HD1 PHE A 27 1.100 6.172 -4.730 1.00 0.00 H new ATOM 0 HD2 PHE A 27 2.183 2.058 -4.952 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.667 6.194 -2.340 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.751 2.077 -2.563 1.00 0.00 H new ATOM 0 HZ PHE A 27 2.497 4.146 -1.253 1.00 0.00 H new ATOM 431 N SER A 28 1.406 6.848 -7.847 1.00 0.00 N ATOM 432 CA SER A 28 1.286 8.299 -7.791 1.00 0.00 C ATOM 433 C SER A 28 -0.148 8.695 -7.460 1.00 0.00 C ATOM 434 O SER A 28 -1.075 7.915 -7.673 1.00 0.00 O ATOM 435 CB SER A 28 1.711 8.924 -9.123 1.00 0.00 C ATOM 436 OG SER A 28 3.075 8.655 -9.401 1.00 0.00 O ATOM 0 H SER A 28 0.686 6.390 -8.406 1.00 0.00 H new ATOM 0 HA SER A 28 1.945 8.671 -7.007 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.089 8.532 -9.927 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.549 10.001 -9.091 1.00 0.00 H new ATOM 0 HG SER A 28 3.321 9.063 -10.257 1.00 0.00 H new ATOM 442 N LYS A 29 -0.320 9.901 -6.924 1.00 0.00 N ATOM 443 CA LYS A 29 -1.643 10.400 -6.558 1.00 0.00 C ATOM 444 C LYS A 29 -2.663 10.145 -7.667 1.00 0.00 C ATOM 445 O LYS A 29 -2.694 10.859 -8.670 1.00 0.00 O ATOM 446 CB LYS A 29 -1.576 11.896 -6.246 1.00 0.00 C ATOM 447 CG LYS A 29 -2.904 12.484 -5.794 1.00 0.00 C ATOM 448 CD LYS A 29 -2.809 13.986 -5.567 1.00 0.00 C ATOM 449 CE LYS A 29 -2.167 14.320 -4.229 1.00 0.00 C ATOM 450 NZ LYS A 29 -0.721 13.965 -4.193 1.00 0.00 N ATOM 0 H LYS A 29 0.442 10.552 -6.733 1.00 0.00 H new ATOM 0 HA LYS A 29 -1.968 9.860 -5.669 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.831 12.063 -5.468 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -1.236 12.429 -7.134 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -3.667 12.277 -6.544 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.223 11.997 -4.873 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.228 14.438 -6.371 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -3.807 14.423 -5.610 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -2.283 15.385 -4.029 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -2.690 13.788 -3.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -0.198 14.691 -3.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -0.601 13.043 -3.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -0.352 13.913 -5.164 1.00 0.00 H new ATOM 464 N GLY A 30 -3.492 9.119 -7.482 1.00 0.00 N ATOM 465 CA GLY A 30 -4.505 8.794 -8.472 1.00 0.00 C ATOM 466 C GLY A 30 -4.601 7.305 -8.755 1.00 0.00 C ATOM 467 O GLY A 30 -5.695 6.772 -8.937 1.00 0.00 O ATOM 0 H GLY A 30 -3.480 8.508 -6.665 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.473 9.156 -8.126 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -4.281 9.321 -9.400 1.00 0.00 H new ATOM 471 N ASP A 31 -3.453 6.633 -8.791 1.00 0.00 N ATOM 472 CA ASP A 31 -3.411 5.198 -9.058 1.00 0.00 C ATOM 473 C ASP A 31 -4.234 4.421 -8.034 1.00 0.00 C ATOM 474 O ASP A 31 -4.041 4.568 -6.826 1.00 0.00 O ATOM 475 CB ASP A 31 -1.965 4.697 -9.046 1.00 0.00 C ATOM 476 CG ASP A 31 -1.133 5.307 -10.156 1.00 0.00 C ATOM 477 OD1 ASP A 31 -0.644 6.442 -9.977 1.00 0.00 O ATOM 478 OD2 ASP A 31 -0.968 4.648 -11.204 1.00 0.00 O ATOM 0 H ASP A 31 -2.539 7.060 -8.639 1.00 0.00 H new ATOM 0 HA ASP A 31 -3.843 5.030 -10.045 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.510 4.932 -8.084 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -1.959 3.612 -9.145 1.00 0.00 H new ATOM 483 N VAL A 32 -5.153 3.595 -8.527 1.00 0.00 N ATOM 484 CA VAL A 32 -6.003 2.784 -7.660 1.00 0.00 C ATOM 485 C VAL A 32 -5.372 1.418 -7.423 1.00 0.00 C ATOM 486 O VAL A 32 -4.833 0.810 -8.346 1.00 0.00 O ATOM 487 CB VAL A 32 -7.409 2.598 -8.262 1.00 0.00 C ATOM 488 CG1 VAL A 32 -8.291 1.777 -7.333 1.00 0.00 C ATOM 489 CG2 VAL A 32 -8.046 3.948 -8.554 1.00 0.00 C ATOM 0 H VAL A 32 -5.328 3.470 -9.524 1.00 0.00 H new ATOM 0 HA VAL A 32 -6.099 3.313 -6.712 1.00 0.00 H new ATOM 0 HB VAL A 32 -7.309 2.054 -9.201 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -9.279 1.659 -7.779 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.843 0.795 -7.179 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -8.385 2.288 -6.375 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -9.039 3.798 -8.979 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -8.130 4.519 -7.629 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -7.427 4.497 -9.264 1.00 0.00 H new ATOM 499 N ILE A 33 -5.444 0.931 -6.188 1.00 0.00 N ATOM 500 CA ILE A 33 -4.856 -0.363 -5.851 1.00 0.00 C ATOM 501 C ILE A 33 -5.841 -1.255 -5.102 1.00 0.00 C ATOM 502 O ILE A 33 -6.590 -0.791 -4.243 1.00 0.00 O ATOM 503 CB ILE A 33 -3.582 -0.189 -5.000 1.00 0.00 C ATOM 504 CG1 ILE A 33 -2.576 0.709 -5.726 1.00 0.00 C ATOM 505 CG2 ILE A 33 -2.961 -1.545 -4.691 1.00 0.00 C ATOM 506 CD1 ILE A 33 -1.382 1.095 -4.879 1.00 0.00 C ATOM 0 H ILE A 33 -5.899 1.407 -5.409 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.598 -0.844 -6.795 1.00 0.00 H new ATOM 0 HB ILE A 33 -3.855 0.288 -4.058 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.224 0.196 -6.621 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -3.084 1.615 -6.057 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.063 -1.405 -4.090 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.676 -2.155 -4.139 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.699 -2.046 -5.623 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -0.714 1.731 -5.460 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.722 1.637 -3.996 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -0.849 0.196 -4.570 1.00 0.00 H new ATOM 518 N HIS A 34 -5.827 -2.542 -5.439 1.00 0.00 N ATOM 519 CA HIS A 34 -6.709 -3.515 -4.805 1.00 0.00 C ATOM 520 C HIS A 34 -6.008 -4.206 -3.640 1.00 0.00 C ATOM 521 O HIS A 34 -5.104 -5.018 -3.841 1.00 0.00 O ATOM 522 CB HIS A 34 -7.169 -4.555 -5.827 1.00 0.00 C ATOM 523 CG HIS A 34 -7.950 -3.974 -6.964 1.00 0.00 C ATOM 524 ND1 HIS A 34 -7.360 -3.478 -8.106 1.00 0.00 N ATOM 525 CD2 HIS A 34 -9.284 -3.815 -7.132 1.00 0.00 C ATOM 526 CE1 HIS A 34 -8.297 -3.038 -8.928 1.00 0.00 C ATOM 527 NE2 HIS A 34 -9.474 -3.232 -8.361 1.00 0.00 N ATOM 0 H HIS A 34 -5.211 -2.935 -6.151 1.00 0.00 H new ATOM 0 HA HIS A 34 -7.579 -2.984 -4.418 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -6.296 -5.073 -6.224 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -7.780 -5.303 -5.322 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -10.056 -4.095 -6.430 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -8.129 -2.595 -9.899 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -10.377 -2.989 -8.769 1.00 0.00 H new ATOM 536 N VAL A 35 -6.428 -3.879 -2.422 1.00 0.00 N ATOM 537 CA VAL A 35 -5.837 -4.470 -1.224 1.00 0.00 C ATOM 538 C VAL A 35 -6.315 -5.903 -1.019 1.00 0.00 C ATOM 539 O VAL A 35 -7.507 -6.194 -1.127 1.00 0.00 O ATOM 540 CB VAL A 35 -6.170 -3.649 0.035 1.00 0.00 C ATOM 541 CG1 VAL A 35 -5.439 -4.208 1.247 1.00 0.00 C ATOM 542 CG2 VAL A 35 -5.824 -2.183 -0.174 1.00 0.00 C ATOM 0 H VAL A 35 -7.174 -3.209 -2.237 1.00 0.00 H new ATOM 0 HA VAL A 35 -4.758 -4.468 -1.377 1.00 0.00 H new ATOM 0 HB VAL A 35 -7.242 -3.723 0.219 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -5.687 -3.615 2.127 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -5.742 -5.242 1.410 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -4.364 -4.168 1.074 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -6.067 -1.620 0.727 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -4.759 -2.087 -0.386 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -6.398 -1.790 -1.013 1.00 0.00 H new ATOM 552 N THR A 36 -5.376 -6.794 -0.716 1.00 0.00 N ATOM 553 CA THR A 36 -5.697 -8.197 -0.489 1.00 0.00 C ATOM 554 C THR A 36 -5.289 -8.632 0.916 1.00 0.00 C ATOM 555 O THR A 36 -6.115 -9.107 1.694 1.00 0.00 O ATOM 556 CB THR A 36 -5.008 -9.106 -1.523 1.00 0.00 C ATOM 557 OG1 THR A 36 -3.589 -8.905 -1.484 1.00 0.00 O ATOM 558 CG2 THR A 36 -5.527 -8.820 -2.924 1.00 0.00 C ATOM 0 H THR A 36 -4.386 -6.568 -0.622 1.00 0.00 H new ATOM 0 HA THR A 36 -6.777 -8.298 -0.596 1.00 0.00 H new ATOM 0 HB THR A 36 -5.235 -10.142 -1.272 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.158 -9.488 -2.143 1.00 0.00 H new ATOM 0 HG21 THR A 36 -5.026 -9.474 -3.638 1.00 0.00 H new ATOM 0 HG22 THR A 36 -6.601 -9.001 -2.958 1.00 0.00 H new ATOM 0 HG23 THR A 36 -5.326 -7.780 -3.181 1.00 0.00 H new ATOM 566 N ARG A 37 -4.008 -8.463 1.232 1.00 0.00 N ATOM 567 CA ARG A 37 -3.488 -8.835 2.543 1.00 0.00 C ATOM 568 C ARG A 37 -3.548 -7.655 3.506 1.00 0.00 C ATOM 569 O ARG A 37 -2.893 -6.634 3.292 1.00 0.00 O ATOM 570 CB ARG A 37 -2.050 -9.337 2.417 1.00 0.00 C ATOM 571 CG ARG A 37 -1.910 -10.551 1.515 1.00 0.00 C ATOM 572 CD ARG A 37 -0.470 -11.031 1.446 1.00 0.00 C ATOM 573 NE ARG A 37 -0.325 -12.195 0.576 1.00 0.00 N ATOM 574 CZ ARG A 37 0.802 -12.888 0.452 1.00 0.00 C ATOM 575 NH1 ARG A 37 1.882 -12.540 1.140 1.00 0.00 N ATOM 576 NH2 ARG A 37 0.851 -13.931 -0.365 1.00 0.00 N ATOM 0 H ARG A 37 -3.312 -8.071 0.598 1.00 0.00 H new ATOM 0 HA ARG A 37 -4.111 -9.636 2.942 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.425 -8.532 2.030 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -1.672 -9.585 3.409 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -2.545 -11.356 1.885 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.260 -10.303 0.513 1.00 0.00 H new ATOM 0 HD2 ARG A 37 0.165 -10.224 1.081 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.122 -11.281 2.448 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.135 -12.493 0.033 1.00 0.00 H new ATOM 0 HH11 ARG A 37 1.850 -11.737 1.768 1.00 0.00 H new ATOM 0 HH12 ARG A 37 2.744 -13.076 1.041 1.00 0.00 H new ATOM 0 HH21 ARG A 37 0.024 -14.201 -0.898 1.00 0.00 H new ATOM 0 HH22 ARG A 37 1.716 -14.464 -0.461 1.00 0.00 H new ATOM 590 N VAL A 38 -4.336 -7.799 4.568 1.00 0.00 N ATOM 591 CA VAL A 38 -4.477 -6.741 5.562 1.00 0.00 C ATOM 592 C VAL A 38 -3.958 -7.195 6.923 1.00 0.00 C ATOM 593 O VAL A 38 -4.655 -7.890 7.663 1.00 0.00 O ATOM 594 CB VAL A 38 -5.947 -6.299 5.707 1.00 0.00 C ATOM 595 CG1 VAL A 38 -6.067 -5.148 6.694 1.00 0.00 C ATOM 596 CG2 VAL A 38 -6.526 -5.912 4.355 1.00 0.00 C ATOM 0 H VAL A 38 -4.885 -8.636 4.762 1.00 0.00 H new ATOM 0 HA VAL A 38 -3.884 -5.896 5.212 1.00 0.00 H new ATOM 0 HB VAL A 38 -6.521 -7.141 6.095 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -7.112 -4.851 6.782 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -5.697 -5.465 7.669 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -5.478 -4.302 6.340 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -7.564 -5.603 4.479 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -5.950 -5.088 3.935 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -6.480 -6.767 3.681 1.00 0.00 H new ATOM 650 N TRP A 43 1.635 -1.570 6.540 1.00 0.00 N ATOM 651 CA TRP A 43 2.096 -2.114 5.268 1.00 0.00 C ATOM 652 C TRP A 43 1.092 -3.109 4.692 1.00 0.00 C ATOM 653 O TRP A 43 0.771 -4.118 5.320 1.00 0.00 O ATOM 654 CB TRP A 43 3.457 -2.785 5.441 1.00 0.00 C ATOM 655 CG TRP A 43 4.601 -1.838 5.267 1.00 0.00 C ATOM 656 CD1 TRP A 43 5.317 -1.218 6.251 1.00 0.00 C ATOM 657 CD2 TRP A 43 5.158 -1.398 4.025 1.00 0.00 C ATOM 658 NE1 TRP A 43 6.289 -0.421 5.695 1.00 0.00 N ATOM 659 CE2 TRP A 43 6.212 -0.516 4.330 1.00 0.00 C ATOM 660 CE3 TRP A 43 4.868 -1.668 2.684 1.00 0.00 C ATOM 661 CZ2 TRP A 43 6.977 0.098 3.341 1.00 0.00 C ATOM 662 CZ3 TRP A 43 5.629 -1.057 1.704 1.00 0.00 C ATOM 663 CH2 TRP A 43 6.672 -0.184 2.037 1.00 0.00 C ATOM 0 HA TRP A 43 2.191 -1.285 4.566 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.511 -3.234 6.433 1.00 0.00 H new ATOM 0 HB3 TRP A 43 3.551 -3.596 4.719 1.00 0.00 H new ATOM 0 HD1 TRP A 43 5.145 -1.337 7.311 1.00 0.00 H new ATOM 0 HE1 TRP A 43 6.958 0.148 6.213 1.00 0.00 H new ATOM 0 HE3 TRP A 43 4.066 -2.340 2.419 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 7.782 0.772 3.594 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 5.415 -1.257 0.664 1.00 0.00 H new ATOM 0 HH2 TRP A 43 7.248 0.277 1.248 1.00 0.00 H new ATOM 674 N TRP A 44 0.604 -2.817 3.489 1.00 0.00 N ATOM 675 CA TRP A 44 -0.358 -3.687 2.818 1.00 0.00 C ATOM 676 C TRP A 44 0.137 -4.075 1.428 1.00 0.00 C ATOM 677 O TRP A 44 0.833 -3.306 0.768 1.00 0.00 O ATOM 678 CB TRP A 44 -1.720 -2.998 2.696 1.00 0.00 C ATOM 679 CG TRP A 44 -2.465 -2.869 3.992 1.00 0.00 C ATOM 680 CD1 TRP A 44 -2.263 -3.587 5.138 1.00 0.00 C ATOM 681 CD2 TRP A 44 -3.545 -1.972 4.269 1.00 0.00 C ATOM 682 NE1 TRP A 44 -3.147 -3.184 6.109 1.00 0.00 N ATOM 683 CE2 TRP A 44 -3.945 -2.195 5.599 1.00 0.00 C ATOM 684 CE3 TRP A 44 -4.212 -0.997 3.519 1.00 0.00 C ATOM 685 CZ2 TRP A 44 -4.981 -1.479 6.196 1.00 0.00 C ATOM 686 CZ3 TRP A 44 -5.239 -0.288 4.112 1.00 0.00 C ATOM 687 CH2 TRP A 44 -5.615 -0.532 5.440 1.00 0.00 C ATOM 0 H TRP A 44 0.859 -1.984 2.959 1.00 0.00 H new ATOM 0 HA TRP A 44 -0.465 -4.588 3.423 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -1.575 -2.004 2.274 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -2.335 -3.557 1.991 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -1.517 -4.358 5.262 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -3.200 -3.560 7.056 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -3.929 -0.802 2.495 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.273 -1.665 7.219 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -5.761 0.467 3.543 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -6.422 0.039 5.875 1.00 0.00 H new ATOM 698 N GLU A 45 -0.227 -5.277 0.994 1.00 0.00 N ATOM 699 CA GLU A 45 0.161 -5.769 -0.323 1.00 0.00 C ATOM 700 C GLU A 45 -1.050 -5.806 -1.251 1.00 0.00 C ATOM 701 O GLU A 45 -2.149 -6.174 -0.834 1.00 0.00 O ATOM 702 CB GLU A 45 0.780 -7.164 -0.212 1.00 0.00 C ATOM 703 CG GLU A 45 1.190 -7.760 -1.551 1.00 0.00 C ATOM 704 CD GLU A 45 1.786 -9.146 -1.411 1.00 0.00 C ATOM 705 OE1 GLU A 45 1.016 -10.129 -1.420 1.00 0.00 O ATOM 706 OE2 GLU A 45 3.025 -9.250 -1.292 1.00 0.00 O ATOM 0 H GLU A 45 -0.792 -5.930 1.537 1.00 0.00 H new ATOM 0 HA GLU A 45 0.904 -5.090 -0.740 1.00 0.00 H new ATOM 0 HB2 GLU A 45 1.655 -7.113 0.436 1.00 0.00 H new ATOM 0 HB3 GLU A 45 0.065 -7.832 0.269 1.00 0.00 H new ATOM 0 HG2 GLU A 45 0.320 -7.807 -2.206 1.00 0.00 H new ATOM 0 HG3 GLU A 45 1.915 -7.103 -2.031 1.00 0.00 H new ATOM 713 N GLY A 46 -0.846 -5.424 -2.508 1.00 0.00 N ATOM 714 CA GLY A 46 -1.936 -5.418 -3.466 1.00 0.00 C ATOM 715 C GLY A 46 -1.464 -5.613 -4.893 1.00 0.00 C ATOM 716 O GLY A 46 -0.342 -6.061 -5.128 1.00 0.00 O ATOM 0 H GLY A 46 0.054 -5.119 -2.880 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.643 -6.208 -3.211 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.474 -4.473 -3.392 1.00 0.00 H new ATOM 720 N THR A 47 -2.322 -5.269 -5.849 1.00 0.00 N ATOM 721 CA THR A 47 -1.991 -5.416 -7.261 1.00 0.00 C ATOM 722 C THR A 47 -2.312 -4.148 -8.048 1.00 0.00 C ATOM 723 O THR A 47 -3.246 -3.417 -7.718 1.00 0.00 O ATOM 724 CB THR A 47 -2.746 -6.606 -7.887 1.00 0.00 C ATOM 725 OG1 THR A 47 -2.429 -7.811 -7.180 1.00 0.00 O ATOM 726 CG2 THR A 47 -2.391 -6.768 -9.358 1.00 0.00 C ATOM 0 H THR A 47 -3.251 -4.887 -5.671 1.00 0.00 H new ATOM 0 HA THR A 47 -0.918 -5.601 -7.316 1.00 0.00 H new ATOM 0 HB THR A 47 -3.815 -6.407 -7.811 1.00 0.00 H new ATOM 0 HG1 THR A 47 -2.913 -8.563 -7.581 1.00 0.00 H new ATOM 0 HG21 THR A 47 -2.938 -7.614 -9.773 1.00 0.00 H new ATOM 0 HG22 THR A 47 -2.660 -5.861 -9.899 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.320 -6.945 -9.456 1.00 0.00 H new ATOM 734 N LEU A 48 -1.525 -3.896 -9.092 1.00 0.00 N ATOM 735 CA LEU A 48 -1.716 -2.723 -9.941 1.00 0.00 C ATOM 736 C LEU A 48 -1.245 -3.010 -11.366 1.00 0.00 C ATOM 737 O LEU A 48 -0.503 -3.964 -11.603 1.00 0.00 O ATOM 738 CB LEU A 48 -0.964 -1.516 -9.366 1.00 0.00 C ATOM 739 CG LEU A 48 -1.148 -0.204 -10.136 1.00 0.00 C ATOM 740 CD1 LEU A 48 -2.624 0.132 -10.275 1.00 0.00 C ATOM 741 CD2 LEU A 48 -0.410 0.931 -9.445 1.00 0.00 C ATOM 0 H LEU A 48 -0.746 -4.492 -9.371 1.00 0.00 H new ATOM 0 HA LEU A 48 -2.780 -2.489 -9.968 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.289 -1.363 -8.337 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.099 -1.753 -9.333 1.00 0.00 H new ATOM 0 HG LEU A 48 -0.727 -0.333 -11.133 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.734 1.067 -10.824 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.130 -0.668 -10.815 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.068 0.239 -9.285 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.553 1.854 -10.007 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -0.800 1.057 -8.435 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.653 0.697 -9.396 1.00 0.00 H new ATOM 753 N ASN A 49 -1.686 -2.182 -12.310 1.00 0.00 N ATOM 754 CA ASN A 49 -1.320 -2.346 -13.714 1.00 0.00 C ATOM 755 C ASN A 49 0.196 -2.328 -13.900 1.00 0.00 C ATOM 756 O ASN A 49 0.826 -1.272 -13.836 1.00 0.00 O ATOM 757 CB ASN A 49 -1.956 -1.244 -14.567 1.00 0.00 C ATOM 758 CG ASN A 49 -3.469 -1.356 -14.650 1.00 0.00 C ATOM 759 OD1 ASN A 49 -4.097 -1.809 -13.572 1.00 0.00 O flip ATOM 760 ND2 ASN A 49 -4.068 -1.030 -15.676 1.00 0.00 N flip ATOM 0 H ASN A 49 -2.300 -1.388 -12.127 1.00 0.00 H new ATOM 0 HA ASN A 49 -1.696 -3.316 -14.039 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -1.691 -0.272 -14.151 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -1.538 -1.284 -15.573 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -3.547 -0.686 -16.483 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -5.084 -1.104 -15.718 1.00 0.00 H new ATOM 767 N GLY A 50 0.772 -3.504 -14.127 1.00 0.00 N ATOM 768 CA GLY A 50 2.207 -3.608 -14.332 1.00 0.00 C ATOM 769 C GLY A 50 3.008 -3.372 -13.065 1.00 0.00 C ATOM 770 O GLY A 50 4.239 -3.376 -13.096 1.00 0.00 O ATOM 0 H GLY A 50 0.269 -4.390 -14.173 1.00 0.00 H new ATOM 0 HA2 GLY A 50 2.441 -4.598 -14.724 1.00 0.00 H new ATOM 0 HA3 GLY A 50 2.513 -2.885 -15.088 1.00 0.00 H new ATOM 774 N ARG A 51 2.314 -3.169 -11.950 1.00 0.00 N ATOM 775 CA ARG A 51 2.978 -2.930 -10.673 1.00 0.00 C ATOM 776 C ARG A 51 2.388 -3.813 -9.578 1.00 0.00 C ATOM 777 O ARG A 51 1.200 -3.727 -9.269 1.00 0.00 O ATOM 778 CB ARG A 51 2.855 -1.457 -10.281 1.00 0.00 C ATOM 779 CG ARG A 51 3.509 -0.510 -11.275 1.00 0.00 C ATOM 780 CD ARG A 51 3.342 0.942 -10.858 1.00 0.00 C ATOM 781 NE ARG A 51 3.998 1.858 -11.790 1.00 0.00 N ATOM 782 CZ ARG A 51 3.892 3.183 -11.725 1.00 0.00 C ATOM 783 NH1 ARG A 51 3.147 3.749 -10.785 1.00 0.00 N ATOM 784 NH2 ARG A 51 4.531 3.944 -12.604 1.00 0.00 N ATOM 0 H ARG A 51 1.295 -3.165 -11.904 1.00 0.00 H new ATOM 0 HA ARG A 51 4.032 -3.182 -10.786 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.800 -1.201 -10.187 1.00 0.00 H new ATOM 0 HB3 ARG A 51 3.307 -1.311 -9.300 1.00 0.00 H new ATOM 0 HG2 ARG A 51 4.570 -0.745 -11.359 1.00 0.00 H new ATOM 0 HG3 ARG A 51 3.071 -0.658 -12.262 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.281 1.183 -10.800 1.00 0.00 H new ATOM 0 HD3 ARG A 51 3.756 1.082 -9.860 1.00 0.00 H new ATOM 0 HE ARG A 51 4.570 1.458 -12.534 1.00 0.00 H new ATOM 0 HH11 ARG A 51 2.652 3.168 -10.108 1.00 0.00 H new ATOM 0 HH12 ARG A 51 3.069 4.765 -10.739 1.00 0.00 H new ATOM 0 HH21 ARG A 51 5.104 3.514 -13.330 1.00 0.00 H new ATOM 0 HH22 ARG A 51 4.449 4.959 -12.554 1.00 0.00 H new ATOM 798 N THR A 52 3.227 -4.663 -8.994 1.00 0.00 N ATOM 799 CA THR A 52 2.789 -5.564 -7.934 1.00 0.00 C ATOM 800 C THR A 52 3.812 -5.624 -6.804 1.00 0.00 C ATOM 801 O THR A 52 5.008 -5.788 -7.045 1.00 0.00 O ATOM 802 CB THR A 52 2.549 -6.988 -8.469 1.00 0.00 C ATOM 803 OG1 THR A 52 1.571 -6.960 -9.516 1.00 0.00 O ATOM 804 CG2 THR A 52 2.082 -7.917 -7.358 1.00 0.00 C ATOM 0 H THR A 52 4.214 -4.747 -9.237 1.00 0.00 H new ATOM 0 HA THR A 52 1.850 -5.165 -7.550 1.00 0.00 H new ATOM 0 HB THR A 52 3.493 -7.366 -8.862 1.00 0.00 H new ATOM 0 HG1 THR A 52 1.425 -7.869 -9.852 1.00 0.00 H new ATOM 0 HG21 THR A 52 1.920 -8.916 -7.763 1.00 0.00 H new ATOM 0 HG22 THR A 52 2.841 -7.961 -6.577 1.00 0.00 H new ATOM 0 HG23 THR A 52 1.150 -7.541 -6.937 1.00 0.00 H new ATOM 812 N GLY A 53 3.330 -5.496 -5.572 1.00 0.00 N ATOM 813 CA GLY A 53 4.211 -5.536 -4.420 1.00 0.00 C ATOM 814 C GLY A 53 3.597 -4.878 -3.201 1.00 0.00 C ATOM 815 O GLY A 53 2.403 -4.580 -3.185 1.00 0.00 O ATOM 0 H GLY A 53 2.343 -5.365 -5.351 1.00 0.00 H new ATOM 0 HA2 GLY A 53 4.453 -6.573 -4.187 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.149 -5.037 -4.665 1.00 0.00 H new ATOM 819 N TRP A 54 4.414 -4.653 -2.179 1.00 0.00 N ATOM 820 CA TRP A 54 3.944 -4.027 -0.948 1.00 0.00 C ATOM 821 C TRP A 54 3.875 -2.509 -1.092 1.00 0.00 C ATOM 822 O TRP A 54 4.568 -1.921 -1.922 1.00 0.00 O ATOM 823 CB TRP A 54 4.865 -4.394 0.219 1.00 0.00 C ATOM 824 CG TRP A 54 4.940 -5.868 0.480 1.00 0.00 C ATOM 825 CD1 TRP A 54 5.736 -6.774 -0.158 1.00 0.00 C ATOM 826 CD2 TRP A 54 4.194 -6.606 1.455 1.00 0.00 C ATOM 827 NE1 TRP A 54 5.528 -8.031 0.357 1.00 0.00 N ATOM 828 CE2 TRP A 54 4.586 -7.953 1.349 1.00 0.00 C ATOM 829 CE3 TRP A 54 3.232 -6.255 2.406 1.00 0.00 C ATOM 830 CZ2 TRP A 54 4.048 -8.951 2.159 1.00 0.00 C ATOM 831 CZ3 TRP A 54 2.699 -7.246 3.209 1.00 0.00 C ATOM 832 CH2 TRP A 54 3.108 -8.580 3.082 1.00 0.00 C ATOM 0 H TRP A 54 5.405 -4.894 -2.178 1.00 0.00 H new ATOM 0 HA TRP A 54 2.940 -4.399 -0.747 1.00 0.00 H new ATOM 0 HB2 TRP A 54 5.867 -4.018 0.013 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.515 -3.891 1.120 1.00 0.00 H new ATOM 0 HD1 TRP A 54 6.429 -6.538 -0.952 1.00 0.00 H new ATOM 0 HE1 TRP A 54 5.998 -8.883 0.051 1.00 0.00 H new ATOM 0 HE3 TRP A 54 2.911 -5.229 2.512 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 4.361 -9.980 2.062 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 1.954 -6.987 3.947 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.673 -9.331 3.725 1.00 0.00 H new ATOM 843 N PHE A 55 3.031 -1.885 -0.275 1.00 0.00 N ATOM 844 CA PHE A 55 2.871 -0.436 -0.291 1.00 0.00 C ATOM 845 C PHE A 55 2.487 0.068 1.100 1.00 0.00 C ATOM 846 O PHE A 55 1.760 -0.604 1.830 1.00 0.00 O ATOM 847 CB PHE A 55 1.827 -0.006 -1.327 1.00 0.00 C ATOM 848 CG PHE A 55 0.469 -0.618 -1.133 1.00 0.00 C ATOM 849 CD1 PHE A 55 -0.480 0.008 -0.343 1.00 0.00 C ATOM 850 CD2 PHE A 55 0.139 -1.812 -1.752 1.00 0.00 C ATOM 851 CE1 PHE A 55 -1.733 -0.546 -0.171 1.00 0.00 C ATOM 852 CE2 PHE A 55 -1.114 -2.371 -1.586 1.00 0.00 C ATOM 853 CZ PHE A 55 -2.051 -1.737 -0.793 1.00 0.00 C ATOM 0 H PHE A 55 2.445 -2.364 0.409 1.00 0.00 H new ATOM 0 HA PHE A 55 3.825 0.009 -0.575 1.00 0.00 H new ATOM 0 HB2 PHE A 55 1.730 1.079 -1.298 1.00 0.00 H new ATOM 0 HB3 PHE A 55 2.191 -0.267 -2.321 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -0.237 0.941 0.145 1.00 0.00 H new ATOM 0 HD2 PHE A 55 0.869 -2.312 -2.371 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -2.464 -0.048 0.449 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -1.360 -3.302 -2.075 1.00 0.00 H new ATOM 0 HZ PHE A 55 -3.030 -2.172 -0.660 1.00 0.00 H new ATOM 863 N PRO A 56 2.972 1.264 1.487 1.00 0.00 N ATOM 864 CA PRO A 56 2.696 1.837 2.810 1.00 0.00 C ATOM 865 C PRO A 56 1.219 2.135 3.041 1.00 0.00 C ATOM 866 O PRO A 56 0.639 3.001 2.386 1.00 0.00 O ATOM 867 CB PRO A 56 3.507 3.136 2.821 1.00 0.00 C ATOM 868 CG PRO A 56 3.726 3.468 1.385 1.00 0.00 C ATOM 869 CD PRO A 56 3.816 2.153 0.668 1.00 0.00 C ATOM 0 HA PRO A 56 2.964 1.139 3.603 1.00 0.00 H new ATOM 0 HB2 PRO A 56 2.968 3.933 3.332 1.00 0.00 H new ATOM 0 HB3 PRO A 56 4.454 3.005 3.344 1.00 0.00 H new ATOM 0 HG2 PRO A 56 2.906 4.071 0.994 1.00 0.00 H new ATOM 0 HG3 PRO A 56 4.639 4.048 1.253 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.449 2.227 -0.356 1.00 0.00 H new ATOM 0 HD3 PRO A 56 4.844 1.794 0.613 1.00 0.00 H new ATOM 877 N SER A 57 0.618 1.409 3.981 1.00 0.00 N ATOM 878 CA SER A 57 -0.788 1.600 4.321 1.00 0.00 C ATOM 879 C SER A 57 -0.998 2.946 5.007 1.00 0.00 C ATOM 880 O SER A 57 -2.126 3.421 5.136 1.00 0.00 O ATOM 881 CB SER A 57 -1.275 0.470 5.230 1.00 0.00 C ATOM 882 OG SER A 57 -2.603 0.705 5.667 1.00 0.00 O ATOM 0 H SER A 57 1.085 0.681 4.522 1.00 0.00 H new ATOM 0 HA SER A 57 -1.366 1.585 3.397 1.00 0.00 H new ATOM 0 HB2 SER A 57 -1.227 -0.478 4.695 1.00 0.00 H new ATOM 0 HB3 SER A 57 -0.615 0.383 6.093 1.00 0.00 H new ATOM 0 HG SER A 57 -3.191 0.004 5.317 1.00 0.00 H new ATOM 888 N ASN A 58 0.100 3.556 5.447 1.00 0.00 N ATOM 889 CA ASN A 58 0.044 4.852 6.118 1.00 0.00 C ATOM 890 C ASN A 58 -0.026 5.982 5.092 1.00 0.00 C ATOM 891 O ASN A 58 -0.545 7.062 5.378 1.00 0.00 O ATOM 892 CB ASN A 58 1.271 5.031 7.017 1.00 0.00 C ATOM 893 CG ASN A 58 1.121 6.175 8.005 1.00 0.00 C ATOM 894 OD1 ASN A 58 0.443 7.165 7.732 1.00 0.00 O ATOM 895 ND2 ASN A 58 1.756 6.038 9.163 1.00 0.00 N ATOM 0 H ASN A 58 1.040 3.173 5.351 1.00 0.00 H new ATOM 0 HA ASN A 58 -0.855 4.887 6.734 1.00 0.00 H new ATOM 0 HB2 ASN A 58 1.451 4.106 7.565 1.00 0.00 H new ATOM 0 HB3 ASN A 58 2.148 5.208 6.394 1.00 0.00 H new ATOM 0 HD21 ASN A 58 1.693 6.771 9.869 1.00 0.00 H new ATOM 0 HD22 ASN A 58 2.307 5.200 9.346 1.00 0.00 H new ATOM 902 N TYR A 59 0.492 5.722 3.896 1.00 0.00 N ATOM 903 CA TYR A 59 0.484 6.713 2.825 1.00 0.00 C ATOM 904 C TYR A 59 -0.754 6.557 1.947 1.00 0.00 C ATOM 905 O TYR A 59 -1.010 7.378 1.066 1.00 0.00 O ATOM 906 CB TYR A 59 1.749 6.581 1.972 1.00 0.00 C ATOM 907 CG TYR A 59 2.848 7.552 2.347 1.00 0.00 C ATOM 908 CD1 TYR A 59 3.145 7.821 3.678 1.00 0.00 C ATOM 909 CD2 TYR A 59 3.588 8.201 1.367 1.00 0.00 C ATOM 910 CE1 TYR A 59 4.147 8.708 4.019 1.00 0.00 C ATOM 911 CE2 TYR A 59 4.591 9.090 1.701 1.00 0.00 C ATOM 912 CZ TYR A 59 4.866 9.340 3.028 1.00 0.00 C ATOM 913 OH TYR A 59 5.864 10.226 3.365 1.00 0.00 O ATOM 0 H TYR A 59 0.923 4.833 3.644 1.00 0.00 H new ATOM 0 HA TYR A 59 0.461 7.703 3.280 1.00 0.00 H new ATOM 0 HB2 TYR A 59 2.131 5.564 2.061 1.00 0.00 H new ATOM 0 HB3 TYR A 59 1.486 6.732 0.925 1.00 0.00 H new ATOM 0 HD1 TYR A 59 2.583 7.328 4.458 1.00 0.00 H new ATOM 0 HD2 TYR A 59 3.376 8.007 0.326 1.00 0.00 H new ATOM 0 HE1 TYR A 59 4.366 8.905 5.058 1.00 0.00 H new ATOM 0 HE2 TYR A 59 5.157 9.586 0.926 1.00 0.00 H new ATOM 0 HH TYR A 59 6.273 10.583 2.549 1.00 0.00 H new ATOM 923 N VAL A 60 -1.519 5.499 2.196 1.00 0.00 N ATOM 924 CA VAL A 60 -2.732 5.232 1.432 1.00 0.00 C ATOM 925 C VAL A 60 -3.940 5.077 2.354 1.00 0.00 C ATOM 926 O VAL A 60 -3.795 4.733 3.527 1.00 0.00 O ATOM 927 CB VAL A 60 -2.580 3.959 0.574 1.00 0.00 C ATOM 928 CG1 VAL A 60 -1.431 4.105 -0.410 1.00 0.00 C ATOM 929 CG2 VAL A 60 -2.372 2.738 1.457 1.00 0.00 C ATOM 0 H VAL A 60 -1.320 4.811 2.923 1.00 0.00 H new ATOM 0 HA VAL A 60 -2.892 6.087 0.775 1.00 0.00 H new ATOM 0 HB VAL A 60 -3.501 3.822 0.007 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -1.343 3.195 -1.004 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -1.622 4.952 -1.069 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -0.503 4.273 0.137 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -2.267 1.851 0.832 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -1.470 2.870 2.054 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -3.230 2.617 2.118 1.00 0.00 H new ATOM 939 N ARG A 61 -5.132 5.337 1.821 1.00 0.00 N ATOM 940 CA ARG A 61 -6.361 5.219 2.603 1.00 0.00 C ATOM 941 C ARG A 61 -7.471 4.572 1.781 1.00 0.00 C ATOM 942 O ARG A 61 -7.611 4.838 0.587 1.00 0.00 O ATOM 943 CB ARG A 61 -6.812 6.592 3.107 1.00 0.00 C ATOM 944 CG ARG A 61 -5.839 7.232 4.083 1.00 0.00 C ATOM 945 CD ARG A 61 -6.413 8.501 4.694 1.00 0.00 C ATOM 946 NE ARG A 61 -6.843 9.452 3.673 1.00 0.00 N ATOM 947 CZ ARG A 61 -7.093 10.735 3.916 1.00 0.00 C ATOM 948 NH1 ARG A 61 -6.950 11.225 5.140 1.00 0.00 N ATOM 949 NH2 ARG A 61 -7.484 11.531 2.930 1.00 0.00 N ATOM 0 H ARG A 61 -5.273 5.630 0.854 1.00 0.00 H new ATOM 0 HA ARG A 61 -6.152 4.581 3.461 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -6.947 7.256 2.254 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -7.784 6.491 3.590 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -5.598 6.523 4.875 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -4.907 7.465 3.569 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -7.259 8.246 5.332 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -5.663 8.968 5.332 1.00 0.00 H new ATOM 0 HE ARG A 61 -6.958 9.112 2.718 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -6.647 10.617 5.901 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -7.143 12.210 5.321 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -7.593 11.159 1.987 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -7.676 12.515 3.115 1.00 0.00 H new ATOM 963 N GLU A 62 -8.257 3.719 2.434 1.00 0.00 N ATOM 964 CA GLU A 62 -9.355 3.016 1.776 1.00 0.00 C ATOM 965 C GLU A 62 -10.310 3.986 1.085 1.00 0.00 C ATOM 966 O GLU A 62 -10.888 4.866 1.723 1.00 0.00 O ATOM 967 CB GLU A 62 -10.120 2.164 2.793 1.00 0.00 C ATOM 968 CG GLU A 62 -11.298 1.411 2.194 1.00 0.00 C ATOM 969 CD GLU A 62 -12.129 0.702 3.243 1.00 0.00 C ATOM 970 OE1 GLU A 62 -11.790 -0.449 3.591 1.00 0.00 O ATOM 971 OE2 GLU A 62 -13.121 1.295 3.717 1.00 0.00 O ATOM 0 H GLU A 62 -8.152 3.497 3.424 1.00 0.00 H new ATOM 0 HA GLU A 62 -8.924 2.369 1.012 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -9.433 1.448 3.244 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -10.481 2.808 3.595 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -11.930 2.109 1.646 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -10.930 0.681 1.473 1.00 0.00 H new ATOM 978 N VAL A 63 -10.466 3.816 -0.224 1.00 0.00 N ATOM 979 CA VAL A 63 -11.355 4.664 -1.011 1.00 0.00 C ATOM 980 C VAL A 63 -12.621 3.904 -1.405 1.00 0.00 C ATOM 981 O VAL A 63 -12.563 2.725 -1.758 1.00 0.00 O ATOM 982 CB VAL A 63 -10.657 5.184 -2.283 1.00 0.00 C ATOM 983 CG1 VAL A 63 -10.218 4.028 -3.172 1.00 0.00 C ATOM 984 CG2 VAL A 63 -11.562 6.138 -3.047 1.00 0.00 C ATOM 0 H VAL A 63 -9.986 3.096 -0.764 1.00 0.00 H new ATOM 0 HA VAL A 63 -11.624 5.516 -0.386 1.00 0.00 H new ATOM 0 HB VAL A 63 -9.767 5.734 -1.977 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -9.728 4.420 -4.063 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -9.522 3.392 -2.625 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -11.090 3.443 -3.465 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -11.047 6.491 -3.940 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -12.476 5.619 -3.336 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -11.813 6.988 -2.413 1.00 0.00 H new