USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 443 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 31 THR OG1 : rot 116:sc= 0.922 USER MOD Set 1.2: A 33 CYS SG : rot 174:sc= 0.0234 USER MOD Set 1.3: A 35 HIS :FLIP no HE2:sc= 0.0889 F(o=-3.5,f=-2.3) USER MOD Set 1.4: A 52 CYS SG : rot 63:sc= -1.55 USER MOD Set 1.5: A 55 CYS SG : rot -55:sc= -1.81 USER MOD Set 1.6: A 57 GLN :FLIP amide:sc= -0.0022 F(o=-3,f=-2.3) USER MOD Set 2.1: A 18 CYS SG : rot 101:sc= 1.24! USER MOD Set 2.2: A 21 CYS SG : rot -52:sc= -0.979! USER MOD Set 2.3: A 38 CYS SG : rot 102:sc= -0.379 USER MOD Set 2.4: A 41 CYS SG : rot 165:sc= -0.105 USER MOD Single : A 23 GLN : amide:sc= -1.78 K(o=-1.8,f=-2.4!) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 27 ASN : amide:sc= -0.164 X(o=-0.16,f=-0.23) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= -0.129 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= -4.1! C(o=-4.1!,f=-4.4!) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot -61:sc= 1.16 USER MOD Single : A 64 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 MET CE :methyl -101:sc= -4.09 (180deg=-6.99!) USER MOD ----------------------------------------------------------------- ATOM 144 N ILE A 14 -1.700 -11.534 4.312 1.00 0.00 N ATOM 145 CA ILE A 14 -2.035 -10.119 4.208 1.00 0.00 C ATOM 146 C ILE A 14 -2.751 -9.630 5.462 1.00 0.00 C ATOM 147 O ILE A 14 -3.687 -10.259 5.958 1.00 0.00 O ATOM 148 CB ILE A 14 -2.925 -9.840 2.982 1.00 0.00 C ATOM 149 CG1 ILE A 14 -2.134 -10.061 1.690 1.00 0.00 C ATOM 150 CG2 ILE A 14 -3.474 -8.423 3.037 1.00 0.00 C ATOM 151 CD1 ILE A 14 -2.986 -9.999 0.442 1.00 0.00 C ATOM 0 HA ILE A 14 -1.094 -9.580 4.095 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.765 -10.535 2.996 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -1.348 -9.309 1.621 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.642 -11.033 1.736 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.101 -8.241 2.164 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -4.068 -8.298 3.942 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -2.647 -7.713 3.044 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.360 -10.164 -0.435 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.756 -10.769 0.488 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.457 -9.019 0.372 1.00 0.00 H new ATOM 163 N PRO A 15 -2.304 -8.481 5.989 1.00 0.00 N ATOM 164 CA PRO A 15 -2.889 -7.880 7.191 1.00 0.00 C ATOM 165 C PRO A 15 -4.291 -7.334 6.943 1.00 0.00 C ATOM 166 O PRO A 15 -4.662 -7.043 5.806 1.00 0.00 O ATOM 167 CB PRO A 15 -1.923 -6.740 7.524 1.00 0.00 C ATOM 168 CG PRO A 15 -1.285 -6.392 6.223 1.00 0.00 C ATOM 169 CD PRO A 15 -1.192 -7.678 5.450 1.00 0.00 C ATOM 0 HA PRO A 15 -3.005 -8.607 7.994 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.450 -5.885 7.948 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.180 -7.052 8.258 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.878 -5.654 5.683 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.298 -5.957 6.377 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.299 -7.511 4.378 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.231 -8.169 5.602 1.00 0.00 H new ATOM 177 N PHE A 16 -5.066 -7.198 8.014 1.00 0.00 N ATOM 178 CA PHE A 16 -6.428 -6.688 7.912 1.00 0.00 C ATOM 179 C PHE A 16 -6.505 -5.243 8.397 1.00 0.00 C ATOM 180 O PHE A 16 -7.228 -4.424 7.828 1.00 0.00 O ATOM 181 CB PHE A 16 -7.385 -7.562 8.726 1.00 0.00 C ATOM 182 CG PHE A 16 -8.815 -7.108 8.659 1.00 0.00 C ATOM 183 CD1 PHE A 16 -9.220 -5.952 9.307 1.00 0.00 C ATOM 184 CD2 PHE A 16 -9.755 -7.837 7.948 1.00 0.00 C ATOM 185 CE1 PHE A 16 -10.535 -5.531 9.247 1.00 0.00 C ATOM 186 CE2 PHE A 16 -11.071 -7.421 7.885 1.00 0.00 C ATOM 187 CZ PHE A 16 -11.462 -6.268 8.536 1.00 0.00 C ATOM 0 H PHE A 16 -4.774 -7.434 8.962 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.723 -6.718 6.863 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -7.321 -8.589 8.367 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -7.062 -7.568 9.767 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -8.499 -5.373 9.866 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -9.456 -8.740 7.437 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -10.837 -4.627 9.755 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -11.794 -7.998 7.327 1.00 0.00 H new ATOM 0 HZ PHE A 16 -12.491 -5.943 8.489 1.00 0.00 H new ATOM 197 N ARG A 17 -5.755 -4.938 9.451 1.00 0.00 N ATOM 198 CA ARG A 17 -5.740 -3.593 10.013 1.00 0.00 C ATOM 199 C ARG A 17 -4.311 -3.069 10.129 1.00 0.00 C ATOM 200 O ARG A 17 -3.348 -3.822 9.981 1.00 0.00 O ATOM 201 CB ARG A 17 -6.410 -3.585 11.389 1.00 0.00 C ATOM 202 CG ARG A 17 -5.531 -4.138 12.498 1.00 0.00 C ATOM 203 CD ARG A 17 -6.035 -3.719 13.870 1.00 0.00 C ATOM 204 NE ARG A 17 -7.154 -4.545 14.318 1.00 0.00 N ATOM 205 CZ ARG A 17 -8.424 -4.276 14.036 1.00 0.00 C ATOM 206 NH1 ARG A 17 -8.735 -3.211 13.311 1.00 0.00 N ATOM 207 NH2 ARG A 17 -9.386 -5.075 14.479 1.00 0.00 N ATOM 0 H ARG A 17 -5.150 -5.604 9.932 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.296 -2.939 9.341 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.695 -2.563 11.639 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.329 -4.169 11.340 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.506 -5.226 12.435 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.508 -3.787 12.362 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.221 -3.789 14.592 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.345 -2.675 13.839 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.949 -5.373 14.877 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.998 -2.595 12.968 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -9.711 -3.008 13.096 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.151 -5.896 15.036 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.361 -4.868 14.262 1.00 0.00 H new ATOM 221 N CYS A 18 -4.182 -1.773 10.393 1.00 0.00 N ATOM 222 CA CYS A 18 -2.872 -1.146 10.527 1.00 0.00 C ATOM 223 C CYS A 18 -2.153 -1.651 11.775 1.00 0.00 C ATOM 224 O CYS A 18 -2.776 -2.201 12.684 1.00 0.00 O ATOM 225 CB CYS A 18 -3.016 0.376 10.588 1.00 0.00 C ATOM 226 SG CYS A 18 -1.457 1.257 10.924 1.00 0.00 S ATOM 0 H CYS A 18 -4.969 -1.136 10.518 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.277 -1.413 9.653 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.424 0.730 9.641 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.739 0.631 11.362 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.982 1.737 9.813 1.00 0.00 H new ATOM 231 N PHE A 19 -0.839 -1.460 11.812 1.00 0.00 N ATOM 232 CA PHE A 19 -0.034 -1.896 12.947 1.00 0.00 C ATOM 233 C PHE A 19 0.528 -0.698 13.707 1.00 0.00 C ATOM 234 O PHE A 19 0.707 -0.750 14.924 1.00 0.00 O ATOM 235 CB PHE A 19 1.108 -2.796 12.474 1.00 0.00 C ATOM 236 CG PHE A 19 1.629 -2.438 11.111 1.00 0.00 C ATOM 237 CD1 PHE A 19 0.935 -2.807 9.971 1.00 0.00 C ATOM 238 CD2 PHE A 19 2.813 -1.731 10.971 1.00 0.00 C ATOM 239 CE1 PHE A 19 1.411 -2.479 8.715 1.00 0.00 C ATOM 240 CE2 PHE A 19 3.294 -1.400 9.719 1.00 0.00 C ATOM 241 CZ PHE A 19 2.592 -1.775 8.589 1.00 0.00 C ATOM 0 H PHE A 19 -0.308 -1.006 11.069 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.677 -2.462 13.621 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.925 -2.740 13.193 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.764 -3.830 12.462 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.011 -3.358 10.064 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.366 -1.436 11.851 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.860 -2.773 7.834 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.218 -0.849 9.623 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.967 -1.518 7.609 1.00 0.00 H new ATOM 251 N ILE A 20 0.806 0.379 12.980 1.00 0.00 N ATOM 252 CA ILE A 20 1.347 1.590 13.585 1.00 0.00 C ATOM 253 C ILE A 20 0.353 2.208 14.561 1.00 0.00 C ATOM 254 O ILE A 20 0.743 2.843 15.542 1.00 0.00 O ATOM 255 CB ILE A 20 1.719 2.635 12.516 1.00 0.00 C ATOM 256 CG1 ILE A 20 2.839 2.104 11.619 1.00 0.00 C ATOM 257 CG2 ILE A 20 2.135 3.941 13.176 1.00 0.00 C ATOM 258 CD1 ILE A 20 2.976 2.856 10.314 1.00 0.00 C ATOM 0 H ILE A 20 0.666 0.438 11.971 1.00 0.00 H new ATOM 0 HA ILE A 20 2.248 1.298 14.125 1.00 0.00 H new ATOM 0 HB ILE A 20 0.844 2.826 11.895 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.783 2.158 12.161 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.654 1.051 11.405 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.395 4.670 12.408 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.310 4.325 13.776 1.00 0.00 H new ATOM 0 HG23 ILE A 20 2.999 3.766 13.817 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.789 2.425 9.729 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.045 2.781 9.752 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.193 3.904 10.519 1.00 0.00 H new ATOM 270 N CYS A 21 -0.933 2.018 14.288 1.00 0.00 N ATOM 271 CA CYS A 21 -1.985 2.556 15.142 1.00 0.00 C ATOM 272 C CYS A 21 -2.912 1.446 15.627 1.00 0.00 C ATOM 273 O CYS A 21 -3.691 1.637 16.562 1.00 0.00 O ATOM 274 CB CYS A 21 -2.791 3.616 14.389 1.00 0.00 C ATOM 275 SG CYS A 21 -3.465 3.045 12.796 1.00 0.00 S ATOM 0 H CYS A 21 -1.272 1.495 13.481 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.513 3.017 16.010 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.614 3.948 15.021 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.155 4.483 14.212 1.00 0.00 H new ATOM 0 HG CYS A 21 -2.512 2.521 12.084 1.00 0.00 H new ATOM 280 N ARG A 22 -2.823 0.285 14.986 1.00 0.00 N ATOM 281 CA ARG A 22 -3.654 -0.856 15.351 1.00 0.00 C ATOM 282 C ARG A 22 -5.128 -0.562 15.083 1.00 0.00 C ATOM 283 O ARG A 22 -6.004 -1.029 15.810 1.00 0.00 O ATOM 284 CB ARG A 22 -3.453 -1.209 16.826 1.00 0.00 C ATOM 285 CG ARG A 22 -2.010 -1.520 17.186 1.00 0.00 C ATOM 286 CD ARG A 22 -1.551 -2.832 16.568 1.00 0.00 C ATOM 287 NE ARG A 22 -2.044 -3.988 17.311 1.00 0.00 N ATOM 288 CZ ARG A 22 -1.484 -5.191 17.254 1.00 0.00 C ATOM 289 NH1 ARG A 22 -0.417 -5.394 16.494 1.00 0.00 N ATOM 290 NH2 ARG A 22 -1.990 -6.195 17.960 1.00 0.00 N ATOM 0 H ARG A 22 -2.183 0.110 14.211 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.353 -1.705 14.737 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.801 -0.379 17.440 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.074 -2.070 17.073 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.366 -0.710 16.843 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.907 -1.572 18.270 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.899 -2.888 15.537 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.462 -2.857 16.539 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.863 -3.865 17.906 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.024 -4.625 15.951 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.011 -6.319 16.452 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.810 -6.043 18.547 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.559 -7.118 17.915 1.00 0.00 H new ATOM 304 N GLN A 23 -5.390 0.214 14.037 1.00 0.00 N ATOM 305 CA GLN A 23 -6.757 0.570 13.675 1.00 0.00 C ATOM 306 C GLN A 23 -7.082 0.110 12.257 1.00 0.00 C ATOM 307 O GLN A 23 -6.221 -0.412 11.551 1.00 0.00 O ATOM 308 CB GLN A 23 -6.961 2.081 13.793 1.00 0.00 C ATOM 309 CG GLN A 23 -5.998 2.752 14.759 1.00 0.00 C ATOM 310 CD GLN A 23 -6.455 2.655 16.201 1.00 0.00 C ATOM 311 OE1 GLN A 23 -7.526 2.121 16.490 1.00 0.00 O ATOM 312 NE2 GLN A 23 -5.642 3.171 17.116 1.00 0.00 N ATOM 0 H GLN A 23 -4.675 0.608 13.426 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.432 0.064 14.365 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -6.847 2.533 12.807 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -7.983 2.277 14.117 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.014 2.293 14.662 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.889 3.802 14.486 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.764 3.604 16.831 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.896 3.134 18.103 1.00 0.00 H new ATOM 321 N ALA A 24 -8.331 0.309 11.848 1.00 0.00 N ATOM 322 CA ALA A 24 -8.769 -0.084 10.515 1.00 0.00 C ATOM 323 C ALA A 24 -7.951 0.621 9.438 1.00 0.00 C ATOM 324 O ALA A 24 -7.865 1.849 9.414 1.00 0.00 O ATOM 325 CB ALA A 24 -10.250 0.216 10.336 1.00 0.00 C ATOM 0 H ALA A 24 -9.057 0.740 12.421 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.611 -1.157 10.410 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -10.563 -0.083 9.336 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.826 -0.338 11.077 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.423 1.284 10.467 1.00 0.00 H new ATOM 331 N PHE A 25 -7.351 -0.163 8.549 1.00 0.00 N ATOM 332 CA PHE A 25 -6.538 0.387 7.470 1.00 0.00 C ATOM 333 C PHE A 25 -7.263 1.535 6.774 1.00 0.00 C ATOM 334 O PHE A 25 -8.284 1.331 6.118 1.00 0.00 O ATOM 335 CB PHE A 25 -6.195 -0.705 6.454 1.00 0.00 C ATOM 336 CG PHE A 25 -4.913 -1.426 6.759 1.00 0.00 C ATOM 337 CD1 PHE A 25 -3.759 -0.718 7.057 1.00 0.00 C ATOM 338 CD2 PHE A 25 -4.861 -2.810 6.747 1.00 0.00 C ATOM 339 CE1 PHE A 25 -2.578 -1.378 7.339 1.00 0.00 C ATOM 340 CE2 PHE A 25 -3.683 -3.475 7.028 1.00 0.00 C ATOM 341 CZ PHE A 25 -2.539 -2.759 7.323 1.00 0.00 C ATOM 0 H PHE A 25 -7.412 -1.181 8.554 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.616 0.773 7.904 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.010 -1.428 6.421 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.124 -0.258 5.462 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.783 0.362 7.069 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.751 -3.376 6.515 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.686 -0.815 7.572 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -3.657 -4.555 7.017 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.617 -3.277 7.541 1.00 0.00 H new ATOM 351 N GLN A 26 -6.726 2.742 6.923 1.00 0.00 N ATOM 352 CA GLN A 26 -7.322 3.923 6.310 1.00 0.00 C ATOM 353 C GLN A 26 -6.421 4.480 5.212 1.00 0.00 C ATOM 354 O GLN A 26 -5.386 5.083 5.491 1.00 0.00 O ATOM 355 CB GLN A 26 -7.580 4.998 7.367 1.00 0.00 C ATOM 356 CG GLN A 26 -8.837 4.754 8.188 1.00 0.00 C ATOM 357 CD GLN A 26 -9.336 6.009 8.876 1.00 0.00 C ATOM 358 OE1 GLN A 26 -8.548 6.865 9.281 1.00 0.00 O ATOM 359 NE2 GLN A 26 -10.652 6.126 9.013 1.00 0.00 N ATOM 0 H GLN A 26 -5.880 2.927 7.462 1.00 0.00 H new ATOM 0 HA GLN A 26 -8.271 3.628 5.862 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -6.722 5.050 8.038 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.659 5.968 6.875 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -9.621 4.364 7.539 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.634 3.989 8.938 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -11.268 5.393 8.663 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -11.046 6.949 9.468 1.00 0.00 H new ATOM 368 N ASN A 27 -6.823 4.272 3.962 1.00 0.00 N ATOM 369 CA ASN A 27 -6.051 4.753 2.822 1.00 0.00 C ATOM 370 C ASN A 27 -4.640 4.172 2.836 1.00 0.00 C ATOM 371 O ASN A 27 -3.645 4.890 2.731 1.00 0.00 O ATOM 372 CB ASN A 27 -5.985 6.281 2.831 1.00 0.00 C ATOM 373 CG ASN A 27 -7.272 6.912 3.329 1.00 0.00 C ATOM 374 OD1 ASN A 27 -8.364 6.541 2.900 1.00 0.00 O ATOM 375 ND2 ASN A 27 -7.146 7.871 4.239 1.00 0.00 N ATOM 0 H ASN A 27 -7.678 3.774 3.713 1.00 0.00 H new ATOM 0 HA ASN A 27 -6.552 4.423 1.912 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.157 6.603 3.463 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.774 6.639 1.823 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -7.976 8.333 4.612 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.220 8.146 4.565 1.00 0.00 H new ATOM 382 N PRO A 28 -4.550 2.840 2.969 1.00 0.00 N ATOM 383 CA PRO A 28 -3.266 2.133 2.999 1.00 0.00 C ATOM 384 C PRO A 28 -2.567 2.143 1.644 1.00 0.00 C ATOM 385 O PRO A 28 -3.216 2.112 0.599 1.00 0.00 O ATOM 386 CB PRO A 28 -3.657 0.705 3.388 1.00 0.00 C ATOM 387 CG PRO A 28 -5.071 0.564 2.939 1.00 0.00 C ATOM 388 CD PRO A 28 -5.694 1.922 3.099 1.00 0.00 C ATOM 0 HA PRO A 28 -2.560 2.599 3.686 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -3.013 -0.028 2.903 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -3.565 0.548 4.463 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -5.120 0.232 1.902 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.598 -0.180 3.537 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -6.449 2.110 2.336 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.186 2.027 4.066 1.00 0.00 H new ATOM 396 N VAL A 29 -1.238 2.188 1.669 1.00 0.00 N ATOM 397 CA VAL A 29 -0.450 2.201 0.443 1.00 0.00 C ATOM 398 C VAL A 29 0.591 1.088 0.447 1.00 0.00 C ATOM 399 O VAL A 29 1.194 0.790 1.478 1.00 0.00 O ATOM 400 CB VAL A 29 0.260 3.553 0.246 1.00 0.00 C ATOM 401 CG1 VAL A 29 -0.753 4.653 -0.033 1.00 0.00 C ATOM 402 CG2 VAL A 29 1.106 3.892 1.465 1.00 0.00 C ATOM 0 H VAL A 29 -0.685 2.216 2.526 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.145 2.041 -0.381 1.00 0.00 H new ATOM 0 HB VAL A 29 0.921 3.475 -0.617 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.232 5.601 -0.169 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.312 4.412 -0.938 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.442 4.735 0.808 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.601 4.851 1.309 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.467 3.952 2.346 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.857 3.116 1.614 1.00 0.00 H new ATOM 412 N VAL A 30 0.799 0.475 -0.714 1.00 0.00 N ATOM 413 CA VAL A 30 1.770 -0.605 -0.845 1.00 0.00 C ATOM 414 C VAL A 30 3.154 -0.062 -1.180 1.00 0.00 C ATOM 415 O VAL A 30 3.311 0.752 -2.090 1.00 0.00 O ATOM 416 CB VAL A 30 1.348 -1.610 -1.934 1.00 0.00 C ATOM 417 CG1 VAL A 30 1.470 -0.984 -3.315 1.00 0.00 C ATOM 418 CG2 VAL A 30 2.181 -2.879 -1.839 1.00 0.00 C ATOM 0 H VAL A 30 0.308 0.708 -1.577 1.00 0.00 H new ATOM 0 HA VAL A 30 1.806 -1.116 0.117 1.00 0.00 H new ATOM 0 HB VAL A 30 0.303 -1.876 -1.773 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.168 -1.709 -4.071 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.826 -0.107 -3.375 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.504 -0.687 -3.490 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.870 -3.578 -2.615 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.235 -2.634 -1.973 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.037 -3.336 -0.860 1.00 0.00 H new ATOM 428 N THR A 31 4.159 -0.519 -0.438 1.00 0.00 N ATOM 429 CA THR A 31 5.531 -0.079 -0.655 1.00 0.00 C ATOM 430 C THR A 31 6.353 -1.162 -1.345 1.00 0.00 C ATOM 431 O THR A 31 5.857 -2.256 -1.613 1.00 0.00 O ATOM 432 CB THR A 31 6.215 0.302 0.671 1.00 0.00 C ATOM 433 OG1 THR A 31 5.884 -0.653 1.685 1.00 0.00 O ATOM 434 CG2 THR A 31 5.791 1.692 1.119 1.00 0.00 C ATOM 0 H THR A 31 4.047 -1.194 0.319 1.00 0.00 H new ATOM 0 HA THR A 31 5.483 0.801 -1.296 1.00 0.00 H new ATOM 0 HB THR A 31 7.293 0.302 0.511 1.00 0.00 H new ATOM 0 HG1 THR A 31 6.695 -1.125 1.967 1.00 0.00 H new ATOM 0 HG21 THR A 31 6.287 1.939 2.058 1.00 0.00 H new ATOM 0 HG22 THR A 31 6.071 2.421 0.358 1.00 0.00 H new ATOM 0 HG23 THR A 31 4.711 1.714 1.263 1.00 0.00 H new ATOM 442 N LYS A 32 7.613 -0.850 -1.630 1.00 0.00 N ATOM 443 CA LYS A 32 8.506 -1.797 -2.288 1.00 0.00 C ATOM 444 C LYS A 32 8.730 -3.029 -1.416 1.00 0.00 C ATOM 445 O LYS A 32 8.986 -4.122 -1.922 1.00 0.00 O ATOM 446 CB LYS A 32 9.847 -1.131 -2.602 1.00 0.00 C ATOM 447 CG LYS A 32 9.739 0.019 -3.588 1.00 0.00 C ATOM 448 CD LYS A 32 9.689 -0.479 -5.023 1.00 0.00 C ATOM 449 CE LYS A 32 9.502 0.667 -6.005 1.00 0.00 C ATOM 450 NZ LYS A 32 8.827 0.221 -7.255 1.00 0.00 N ATOM 0 H LYS A 32 8.039 0.052 -1.416 1.00 0.00 H new ATOM 0 HA LYS A 32 8.037 -2.113 -3.220 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.286 -0.763 -1.675 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.530 -1.880 -3.003 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.843 0.601 -3.373 1.00 0.00 H new ATOM 0 HG3 LYS A 32 10.591 0.687 -3.463 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.610 -1.013 -5.256 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.871 -1.191 -5.134 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.913 1.455 -5.536 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.473 1.097 -6.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.718 1.031 -7.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.401 -0.513 -7.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.890 -0.166 -7.024 1.00 0.00 H new ATOM 464 N CYS A 33 8.630 -2.845 -0.104 1.00 0.00 N ATOM 465 CA CYS A 33 8.820 -3.941 0.838 1.00 0.00 C ATOM 466 C CYS A 33 7.571 -4.814 0.918 1.00 0.00 C ATOM 467 O CYS A 33 7.488 -5.723 1.744 1.00 0.00 O ATOM 468 CB CYS A 33 9.163 -3.395 2.226 1.00 0.00 C ATOM 469 SG CYS A 33 7.944 -2.210 2.880 1.00 0.00 S ATOM 0 H CYS A 33 8.418 -1.947 0.331 1.00 0.00 H new ATOM 0 HA CYS A 33 9.648 -4.554 0.480 1.00 0.00 H new ATOM 0 HB2 CYS A 33 9.252 -4.230 2.921 1.00 0.00 H new ATOM 0 HB3 CYS A 33 10.138 -2.910 2.183 1.00 0.00 H new ATOM 0 HG CYS A 33 8.249 -1.906 4.107 1.00 0.00 H new ATOM 474 N ARG A 34 6.603 -4.531 0.053 1.00 0.00 N ATOM 475 CA ARG A 34 5.358 -5.289 0.025 1.00 0.00 C ATOM 476 C ARG A 34 4.607 -5.150 1.346 1.00 0.00 C ATOM 477 O ARG A 34 4.140 -6.138 1.914 1.00 0.00 O ATOM 478 CB ARG A 34 5.640 -6.765 -0.260 1.00 0.00 C ATOM 479 CG ARG A 34 5.978 -7.051 -1.714 1.00 0.00 C ATOM 480 CD ARG A 34 4.740 -7.436 -2.508 1.00 0.00 C ATOM 481 NE ARG A 34 5.051 -7.710 -3.909 1.00 0.00 N ATOM 482 CZ ARG A 34 4.304 -8.482 -4.690 1.00 0.00 C ATOM 483 NH1 ARG A 34 3.208 -9.054 -4.210 1.00 0.00 N ATOM 484 NH2 ARG A 34 4.653 -8.683 -5.954 1.00 0.00 N ATOM 0 H ARG A 34 6.657 -3.782 -0.638 1.00 0.00 H new ATOM 0 HA ARG A 34 4.734 -4.885 -0.772 1.00 0.00 H new ATOM 0 HB2 ARG A 34 6.467 -7.096 0.368 1.00 0.00 H new ATOM 0 HB3 ARG A 34 4.768 -7.354 0.024 1.00 0.00 H new ATOM 0 HG2 ARG A 34 6.439 -6.171 -2.161 1.00 0.00 H new ATOM 0 HG3 ARG A 34 6.711 -7.856 -1.767 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.281 -8.317 -2.060 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.007 -6.631 -2.450 1.00 0.00 H new ATOM 0 HE ARG A 34 5.888 -7.285 -4.309 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.937 -8.902 -3.239 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.636 -9.646 -4.812 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.495 -8.245 -6.326 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.079 -9.276 -6.553 1.00 0.00 H new ATOM 498 N HIS A 35 4.495 -3.917 1.830 1.00 0.00 N ATOM 499 CA HIS A 35 3.801 -3.648 3.085 1.00 0.00 C ATOM 500 C HIS A 35 2.764 -2.544 2.906 1.00 0.00 C ATOM 501 O HIS A 35 2.816 -1.780 1.942 1.00 0.00 O ATOM 502 CB HIS A 35 4.802 -3.253 4.171 1.00 0.00 C ATOM 503 CG HIS A 35 5.599 -4.406 4.700 1.00 0.00 C ATOM 504 ND1 HIS A 35 5.406 -5.741 4.588 1.00 0.00 N flip ATOM 505 CD2 HIS A 35 6.748 -4.247 5.446 1.00 0.00 C flip ATOM 506 CE1 HIS A 35 6.431 -6.358 5.260 1.00 0.00 C flip ATOM 507 NE2 HIS A 35 7.228 -5.435 5.769 1.00 0.00 N flip ATOM 0 H HIS A 35 4.876 -3.089 1.373 1.00 0.00 H new ATOM 0 HA HIS A 35 3.287 -4.559 3.390 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.485 -2.504 3.769 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.265 -2.785 4.996 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.641 -6.202 4.096 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.187 -3.300 5.723 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.565 -7.425 5.357 1.00 0.00 H new ATOM 515 N TYR A 36 1.823 -2.466 3.841 1.00 0.00 N ATOM 516 CA TYR A 36 0.772 -1.457 3.784 1.00 0.00 C ATOM 517 C TYR A 36 0.788 -0.583 5.035 1.00 0.00 C ATOM 518 O TYR A 36 1.086 -1.055 6.132 1.00 0.00 O ATOM 519 CB TYR A 36 -0.596 -2.124 3.632 1.00 0.00 C ATOM 520 CG TYR A 36 -0.596 -3.295 2.676 1.00 0.00 C ATOM 521 CD1 TYR A 36 -0.568 -3.094 1.301 1.00 0.00 C ATOM 522 CD2 TYR A 36 -0.625 -4.602 3.146 1.00 0.00 C ATOM 523 CE1 TYR A 36 -0.568 -4.160 0.423 1.00 0.00 C ATOM 524 CE2 TYR A 36 -0.624 -5.675 2.275 1.00 0.00 C ATOM 525 CZ TYR A 36 -0.596 -5.449 0.915 1.00 0.00 C ATOM 526 OH TYR A 36 -0.596 -6.514 0.044 1.00 0.00 O ATOM 0 H TYR A 36 1.767 -3.089 4.647 1.00 0.00 H new ATOM 0 HA TYR A 36 0.958 -0.823 2.917 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.935 -2.464 4.610 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -1.316 -1.383 3.285 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.546 -2.087 0.912 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -0.649 -4.783 4.211 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -0.546 -3.986 -0.643 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -0.645 -6.685 2.657 1.00 0.00 H new ATOM 0 HH TYR A 36 -0.617 -7.352 0.552 1.00 0.00 H new ATOM 536 N PHE A 37 0.464 0.694 4.861 1.00 0.00 N ATOM 537 CA PHE A 37 0.440 1.635 5.974 1.00 0.00 C ATOM 538 C PHE A 37 -0.530 2.780 5.698 1.00 0.00 C ATOM 539 O PHE A 37 -0.619 3.277 4.575 1.00 0.00 O ATOM 540 CB PHE A 37 1.843 2.191 6.228 1.00 0.00 C ATOM 541 CG PHE A 37 2.937 1.189 5.993 1.00 0.00 C ATOM 542 CD1 PHE A 37 3.166 0.679 4.726 1.00 0.00 C ATOM 543 CD2 PHE A 37 3.736 0.757 7.040 1.00 0.00 C ATOM 544 CE1 PHE A 37 4.172 -0.243 4.505 1.00 0.00 C ATOM 545 CE2 PHE A 37 4.743 -0.164 6.826 1.00 0.00 C ATOM 546 CZ PHE A 37 4.961 -0.666 5.557 1.00 0.00 C ATOM 0 H PHE A 37 0.214 1.101 3.960 1.00 0.00 H new ATOM 0 HA PHE A 37 0.101 1.101 6.862 1.00 0.00 H new ATOM 0 HB2 PHE A 37 2.006 3.053 5.581 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.903 2.548 7.256 1.00 0.00 H new ATOM 0 HD1 PHE A 37 2.551 1.006 3.900 1.00 0.00 H new ATOM 0 HD2 PHE A 37 3.569 1.145 8.034 1.00 0.00 H new ATOM 0 HE1 PHE A 37 4.341 -0.632 3.512 1.00 0.00 H new ATOM 0 HE2 PHE A 37 5.360 -0.492 7.650 1.00 0.00 H new ATOM 0 HZ PHE A 37 5.747 -1.388 5.388 1.00 0.00 H new ATOM 556 N CYS A 38 -1.257 3.193 6.730 1.00 0.00 N ATOM 557 CA CYS A 38 -2.223 4.278 6.601 1.00 0.00 C ATOM 558 C CYS A 38 -1.582 5.501 5.952 1.00 0.00 C ATOM 559 O CYS A 38 -0.525 5.962 6.381 1.00 0.00 O ATOM 560 CB CYS A 38 -2.787 4.652 7.973 1.00 0.00 C ATOM 561 SG CYS A 38 -3.367 3.229 8.952 1.00 0.00 S ATOM 0 H CYS A 38 -1.196 2.793 7.666 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.037 3.934 5.963 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.019 5.179 8.538 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.615 5.347 7.836 1.00 0.00 H new ATOM 0 HG CYS A 38 -2.475 2.927 9.849 1.00 0.00 H new ATOM 566 N GLU A 39 -2.232 6.022 4.915 1.00 0.00 N ATOM 567 CA GLU A 39 -1.725 7.191 4.206 1.00 0.00 C ATOM 568 C GLU A 39 -1.129 8.203 5.181 1.00 0.00 C ATOM 569 O GLU A 39 -0.214 8.949 4.836 1.00 0.00 O ATOM 570 CB GLU A 39 -2.844 7.847 3.394 1.00 0.00 C ATOM 571 CG GLU A 39 -2.371 9.004 2.531 1.00 0.00 C ATOM 572 CD GLU A 39 -3.453 10.043 2.303 1.00 0.00 C ATOM 573 OE1 GLU A 39 -3.735 10.819 3.240 1.00 0.00 O ATOM 574 OE2 GLU A 39 -4.016 10.079 1.189 1.00 0.00 O ATOM 0 H GLU A 39 -3.109 5.653 4.548 1.00 0.00 H new ATOM 0 HA GLU A 39 -0.939 6.860 3.527 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.308 7.095 2.756 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.615 8.205 4.076 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.511 9.478 3.005 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.033 8.620 1.569 1.00 0.00 H new ATOM 581 N SER A 40 -1.657 8.221 6.402 1.00 0.00 N ATOM 582 CA SER A 40 -1.181 9.143 7.426 1.00 0.00 C ATOM 583 C SER A 40 0.019 8.560 8.167 1.00 0.00 C ATOM 584 O SER A 40 1.026 9.238 8.374 1.00 0.00 O ATOM 585 CB SER A 40 -2.302 9.460 8.417 1.00 0.00 C ATOM 586 OG SER A 40 -1.851 10.341 9.432 1.00 0.00 O ATOM 0 H SER A 40 -2.414 7.608 6.705 1.00 0.00 H new ATOM 0 HA SER A 40 -0.869 10.064 6.934 1.00 0.00 H new ATOM 0 HB2 SER A 40 -3.143 9.909 7.888 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.665 8.536 8.868 1.00 0.00 H new ATOM 0 HG SER A 40 -2.586 10.530 10.052 1.00 0.00 H new ATOM 592 N CYS A 41 -0.097 7.297 8.565 1.00 0.00 N ATOM 593 CA CYS A 41 0.976 6.620 9.284 1.00 0.00 C ATOM 594 C CYS A 41 2.237 6.538 8.428 1.00 0.00 C ATOM 595 O CYS A 41 3.353 6.534 8.946 1.00 0.00 O ATOM 596 CB CYS A 41 0.534 5.215 9.697 1.00 0.00 C ATOM 597 SG CYS A 41 -0.616 5.183 11.109 1.00 0.00 S ATOM 0 H CYS A 41 -0.923 6.722 8.402 1.00 0.00 H new ATOM 0 HA CYS A 41 1.203 7.200 10.179 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.059 4.730 8.844 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.417 4.627 9.948 1.00 0.00 H new ATOM 0 HG CYS A 41 -1.185 4.016 11.179 1.00 0.00 H new ATOM 602 N ALA A 42 2.050 6.472 7.113 1.00 0.00 N ATOM 603 CA ALA A 42 3.170 6.392 6.185 1.00 0.00 C ATOM 604 C ALA A 42 3.892 7.732 6.079 1.00 0.00 C ATOM 605 O ALA A 42 5.107 7.810 6.261 1.00 0.00 O ATOM 606 CB ALA A 42 2.690 5.939 4.815 1.00 0.00 C ATOM 0 H ALA A 42 1.132 6.472 6.667 1.00 0.00 H new ATOM 0 HA ALA A 42 3.877 5.657 6.570 1.00 0.00 H new ATOM 0 HB1 ALA A 42 3.538 5.884 4.132 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.227 4.956 4.898 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.961 6.652 4.431 1.00 0.00 H new ATOM 612 N LEU A 43 3.136 8.783 5.781 1.00 0.00 N ATOM 613 CA LEU A 43 3.703 10.120 5.649 1.00 0.00 C ATOM 614 C LEU A 43 4.241 10.618 6.987 1.00 0.00 C ATOM 615 O LEU A 43 5.332 11.183 7.056 1.00 0.00 O ATOM 616 CB LEU A 43 2.649 11.093 5.117 1.00 0.00 C ATOM 617 CG LEU A 43 2.031 10.737 3.764 1.00 0.00 C ATOM 618 CD1 LEU A 43 0.776 11.562 3.518 1.00 0.00 C ATOM 619 CD2 LEU A 43 3.039 10.949 2.644 1.00 0.00 C ATOM 0 H LEU A 43 2.129 8.735 5.626 1.00 0.00 H new ATOM 0 HA LEU A 43 4.531 10.068 4.942 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.848 11.167 5.852 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.102 12.081 5.039 1.00 0.00 H new ATOM 0 HG LEU A 43 1.752 9.683 3.779 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.349 11.296 2.551 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.048 11.360 4.304 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.031 12.622 3.523 1.00 0.00 H new ATOM 0 HD21 LEU A 43 2.581 10.691 1.689 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.349 11.994 2.627 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.909 10.315 2.813 1.00 0.00 H new ATOM 631 N GLU A 44 3.468 10.402 8.047 1.00 0.00 N ATOM 632 CA GLU A 44 3.869 10.828 9.383 1.00 0.00 C ATOM 633 C GLU A 44 5.213 10.217 9.769 1.00 0.00 C ATOM 634 O GLU A 44 6.118 10.917 10.225 1.00 0.00 O ATOM 635 CB GLU A 44 2.804 10.434 10.409 1.00 0.00 C ATOM 636 CG GLU A 44 2.915 8.993 10.878 1.00 0.00 C ATOM 637 CD GLU A 44 1.858 8.630 11.903 1.00 0.00 C ATOM 638 OE1 GLU A 44 0.731 9.160 11.805 1.00 0.00 O ATOM 639 OE2 GLU A 44 2.158 7.818 12.803 1.00 0.00 O ATOM 0 H GLU A 44 2.562 9.935 8.007 1.00 0.00 H new ATOM 0 HA GLU A 44 3.972 11.913 9.375 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.881 11.095 11.272 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.817 10.591 9.974 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.827 8.328 10.019 1.00 0.00 H new ATOM 0 HG3 GLU A 44 3.903 8.830 11.307 1.00 0.00 H new ATOM 646 N HIS A 45 5.336 8.907 9.582 1.00 0.00 N ATOM 647 CA HIS A 45 6.570 8.201 9.910 1.00 0.00 C ATOM 648 C HIS A 45 7.703 8.627 8.981 1.00 0.00 C ATOM 649 O HIS A 45 8.848 8.773 9.409 1.00 0.00 O ATOM 650 CB HIS A 45 6.358 6.690 9.816 1.00 0.00 C ATOM 651 CG HIS A 45 7.225 5.904 10.750 1.00 0.00 C ATOM 652 ND1 HIS A 45 7.462 6.281 12.054 1.00 0.00 N ATOM 653 CD2 HIS A 45 7.913 4.753 10.562 1.00 0.00 C ATOM 654 CE1 HIS A 45 8.260 5.398 12.628 1.00 0.00 C ATOM 655 NE2 HIS A 45 8.548 4.460 11.744 1.00 0.00 N ATOM 0 H HIS A 45 4.597 8.313 9.205 1.00 0.00 H new ATOM 0 HA HIS A 45 6.846 8.458 10.932 1.00 0.00 H new ATOM 0 HB2 HIS A 45 5.313 6.464 10.027 1.00 0.00 H new ATOM 0 HB3 HIS A 45 6.554 6.367 8.793 1.00 0.00 H new ATOM 0 HD2 HIS A 45 7.955 4.173 9.652 1.00 0.00 H new ATOM 0 HE1 HIS A 45 8.616 5.437 13.647 1.00 0.00 H new ATOM 0 HE2 HIS A 45 9.145 3.650 11.912 1.00 0.00 H new ATOM 663 N PHE A 46 7.376 8.823 7.709 1.00 0.00 N ATOM 664 CA PHE A 46 8.367 9.231 6.719 1.00 0.00 C ATOM 665 C PHE A 46 9.095 10.495 7.166 1.00 0.00 C ATOM 666 O PHE A 46 10.311 10.609 7.017 1.00 0.00 O ATOM 667 CB PHE A 46 7.697 9.467 5.363 1.00 0.00 C ATOM 668 CG PHE A 46 8.625 10.035 4.328 1.00 0.00 C ATOM 669 CD1 PHE A 46 9.748 9.331 3.924 1.00 0.00 C ATOM 670 CD2 PHE A 46 8.374 11.273 3.758 1.00 0.00 C ATOM 671 CE1 PHE A 46 10.604 9.851 2.971 1.00 0.00 C ATOM 672 CE2 PHE A 46 9.226 11.797 2.804 1.00 0.00 C ATOM 673 CZ PHE A 46 10.342 11.086 2.411 1.00 0.00 C ATOM 0 H PHE A 46 6.433 8.706 7.338 1.00 0.00 H new ATOM 0 HA PHE A 46 9.098 8.428 6.621 1.00 0.00 H new ATOM 0 HB2 PHE A 46 7.292 8.523 4.998 1.00 0.00 H new ATOM 0 HB3 PHE A 46 6.854 10.146 5.496 1.00 0.00 H new ATOM 0 HD1 PHE A 46 9.957 8.365 4.359 1.00 0.00 H new ATOM 0 HD2 PHE A 46 7.503 11.835 4.063 1.00 0.00 H new ATOM 0 HE1 PHE A 46 11.476 9.292 2.665 1.00 0.00 H new ATOM 0 HE2 PHE A 46 9.019 12.762 2.366 1.00 0.00 H new ATOM 0 HZ PHE A 46 11.009 11.495 1.667 1.00 0.00 H new ATOM 683 N ARG A 47 8.341 11.442 7.715 1.00 0.00 N ATOM 684 CA ARG A 47 8.913 12.699 8.182 1.00 0.00 C ATOM 685 C ARG A 47 10.072 12.445 9.142 1.00 0.00 C ATOM 686 O ARG A 47 11.188 12.912 8.919 1.00 0.00 O ATOM 687 CB ARG A 47 7.842 13.546 8.872 1.00 0.00 C ATOM 688 CG ARG A 47 6.728 13.996 7.942 1.00 0.00 C ATOM 689 CD ARG A 47 6.002 15.215 8.490 1.00 0.00 C ATOM 690 NE ARG A 47 6.879 16.379 8.579 1.00 0.00 N ATOM 691 CZ ARG A 47 6.436 17.631 8.620 1.00 0.00 C ATOM 692 NH1 ARG A 47 5.135 17.879 8.580 1.00 0.00 N ATOM 693 NH2 ARG A 47 7.297 18.638 8.701 1.00 0.00 N ATOM 0 H ARG A 47 7.333 11.362 7.847 1.00 0.00 H new ATOM 0 HA ARG A 47 9.293 13.241 7.316 1.00 0.00 H new ATOM 0 HB2 ARG A 47 7.410 12.972 9.692 1.00 0.00 H new ATOM 0 HB3 ARG A 47 8.314 14.425 9.312 1.00 0.00 H new ATOM 0 HG2 ARG A 47 7.143 14.229 6.961 1.00 0.00 H new ATOM 0 HG3 ARG A 47 6.018 13.181 7.802 1.00 0.00 H new ATOM 0 HD2 ARG A 47 5.152 15.449 7.849 1.00 0.00 H new ATOM 0 HD3 ARG A 47 5.603 14.986 9.478 1.00 0.00 H new ATOM 0 HE ARG A 47 7.886 16.223 8.611 1.00 0.00 H new ATOM 0 HH11 ARG A 47 4.470 17.108 8.518 1.00 0.00 H new ATOM 0 HH12 ARG A 47 4.798 18.841 8.612 1.00 0.00 H new ATOM 0 HH21 ARG A 47 8.299 18.451 8.732 1.00 0.00 H new ATOM 0 HH22 ARG A 47 6.956 19.599 8.732 1.00 0.00 H new ATOM 707 N ALA A 48 9.798 11.702 10.209 1.00 0.00 N ATOM 708 CA ALA A 48 10.818 11.385 11.201 1.00 0.00 C ATOM 709 C ALA A 48 11.820 10.374 10.654 1.00 0.00 C ATOM 710 O ALA A 48 13.017 10.653 10.571 1.00 0.00 O ATOM 711 CB ALA A 48 10.171 10.854 12.472 1.00 0.00 C ATOM 0 H ALA A 48 8.878 11.308 10.409 1.00 0.00 H new ATOM 0 HA ALA A 48 11.358 12.302 11.437 1.00 0.00 H new ATOM 0 HB1 ALA A 48 10.944 10.621 13.204 1.00 0.00 H new ATOM 0 HB2 ALA A 48 9.499 11.609 12.881 1.00 0.00 H new ATOM 0 HB3 ALA A 48 9.605 9.951 12.242 1.00 0.00 H new ATOM 717 N THR A 49 11.325 9.198 10.282 1.00 0.00 N ATOM 718 CA THR A 49 12.178 8.145 9.745 1.00 0.00 C ATOM 719 C THR A 49 11.803 7.815 8.304 1.00 0.00 C ATOM 720 O THR A 49 10.698 7.357 8.015 1.00 0.00 O ATOM 721 CB THR A 49 12.089 6.862 10.593 1.00 0.00 C ATOM 722 OG1 THR A 49 13.057 5.908 10.141 1.00 0.00 O ATOM 723 CG2 THR A 49 10.696 6.256 10.512 1.00 0.00 C ATOM 0 H THR A 49 10.337 8.951 10.343 1.00 0.00 H new ATOM 0 HA THR A 49 13.201 8.521 9.775 1.00 0.00 H new ATOM 0 HB THR A 49 12.295 7.123 11.631 1.00 0.00 H new ATOM 0 HG1 THR A 49 12.995 5.096 10.686 1.00 0.00 H new ATOM 0 HG21 THR A 49 10.657 5.351 11.119 1.00 0.00 H new ATOM 0 HG22 THR A 49 9.965 6.974 10.884 1.00 0.00 H new ATOM 0 HG23 THR A 49 10.467 6.008 9.476 1.00 0.00 H new ATOM 731 N PRO A 50 12.744 8.053 7.378 1.00 0.00 N ATOM 732 CA PRO A 50 12.535 7.787 5.952 1.00 0.00 C ATOM 733 C PRO A 50 12.469 6.295 5.644 1.00 0.00 C ATOM 734 O PRO A 50 12.346 5.895 4.486 1.00 0.00 O ATOM 735 CB PRO A 50 13.764 8.415 5.290 1.00 0.00 C ATOM 736 CG PRO A 50 14.811 8.406 6.350 1.00 0.00 C ATOM 737 CD PRO A 50 14.084 8.598 7.652 1.00 0.00 C ATOM 0 HA PRO A 50 11.588 8.193 5.597 1.00 0.00 H new ATOM 0 HB2 PRO A 50 14.079 7.843 4.417 1.00 0.00 H new ATOM 0 HB3 PRO A 50 13.555 9.429 4.948 1.00 0.00 H new ATOM 0 HG2 PRO A 50 15.362 7.466 6.346 1.00 0.00 H new ATOM 0 HG3 PRO A 50 15.538 9.202 6.188 1.00 0.00 H new ATOM 0 HD2 PRO A 50 14.574 8.067 8.468 1.00 0.00 H new ATOM 0 HD3 PRO A 50 14.040 9.649 7.936 1.00 0.00 H new ATOM 745 N ARG A 51 12.551 5.476 6.688 1.00 0.00 N ATOM 746 CA ARG A 51 12.501 4.027 6.528 1.00 0.00 C ATOM 747 C ARG A 51 11.139 3.481 6.944 1.00 0.00 C ATOM 748 O ARG A 51 10.264 4.230 7.380 1.00 0.00 O ATOM 749 CB ARG A 51 13.603 3.363 7.355 1.00 0.00 C ATOM 750 CG ARG A 51 14.980 3.968 7.133 1.00 0.00 C ATOM 751 CD ARG A 51 16.081 3.045 7.632 1.00 0.00 C ATOM 752 NE ARG A 51 17.407 3.632 7.461 1.00 0.00 N ATOM 753 CZ ARG A 51 18.088 3.590 6.321 1.00 0.00 C ATOM 754 NH1 ARG A 51 17.570 2.991 5.258 1.00 0.00 N ATOM 755 NH2 ARG A 51 19.290 4.147 6.244 1.00 0.00 N ATOM 0 H ARG A 51 12.652 5.791 7.653 1.00 0.00 H new ATOM 0 HA ARG A 51 12.659 3.797 5.474 1.00 0.00 H new ATOM 0 HB2 ARG A 51 13.348 3.439 8.412 1.00 0.00 H new ATOM 0 HB3 ARG A 51 13.638 2.301 7.111 1.00 0.00 H new ATOM 0 HG2 ARG A 51 15.124 4.167 6.071 1.00 0.00 H new ATOM 0 HG3 ARG A 51 15.045 4.926 7.649 1.00 0.00 H new ATOM 0 HD2 ARG A 51 15.917 2.822 8.686 1.00 0.00 H new ATOM 0 HD3 ARG A 51 16.032 2.098 7.094 1.00 0.00 H new ATOM 0 HE ARG A 51 17.834 4.100 8.261 1.00 0.00 H new ATOM 0 HH11 ARG A 51 16.647 2.561 5.314 1.00 0.00 H new ATOM 0 HH12 ARG A 51 18.095 2.960 4.384 1.00 0.00 H new ATOM 0 HH21 ARG A 51 19.692 4.608 7.060 1.00 0.00 H new ATOM 0 HH22 ARG A 51 19.812 4.114 5.368 1.00 0.00 H new ATOM 769 N CYS A 52 10.965 2.171 6.806 1.00 0.00 N ATOM 770 CA CYS A 52 9.710 1.523 7.166 1.00 0.00 C ATOM 771 C CYS A 52 9.567 1.417 8.682 1.00 0.00 C ATOM 772 O CYS A 52 10.525 1.642 9.423 1.00 0.00 O ATOM 773 CB CYS A 52 9.631 0.131 6.537 1.00 0.00 C ATOM 774 SG CYS A 52 7.961 -0.596 6.545 1.00 0.00 S ATOM 0 H CYS A 52 11.679 1.537 6.447 1.00 0.00 H new ATOM 0 HA CYS A 52 8.892 2.134 6.783 1.00 0.00 H new ATOM 0 HB2 CYS A 52 9.985 0.189 5.508 1.00 0.00 H new ATOM 0 HB3 CYS A 52 10.308 -0.536 7.071 1.00 0.00 H new ATOM 0 HG CYS A 52 7.166 0.135 5.821 1.00 0.00 H new ATOM 779 N TYR A 53 8.367 1.073 9.135 1.00 0.00 N ATOM 780 CA TYR A 53 8.098 0.940 10.562 1.00 0.00 C ATOM 781 C TYR A 53 8.129 -0.525 10.987 1.00 0.00 C ATOM 782 O TYR A 53 8.203 -0.836 12.176 1.00 0.00 O ATOM 783 CB TYR A 53 6.740 1.554 10.906 1.00 0.00 C ATOM 784 CG TYR A 53 6.229 1.165 12.275 1.00 0.00 C ATOM 785 CD1 TYR A 53 6.588 1.891 13.404 1.00 0.00 C ATOM 786 CD2 TYR A 53 5.389 0.071 12.440 1.00 0.00 C ATOM 787 CE1 TYR A 53 6.124 1.539 14.657 1.00 0.00 C ATOM 788 CE2 TYR A 53 4.919 -0.288 13.688 1.00 0.00 C ATOM 789 CZ TYR A 53 5.290 0.449 14.794 1.00 0.00 C ATOM 790 OH TYR A 53 4.825 0.095 16.040 1.00 0.00 O ATOM 0 H TYR A 53 7.565 0.881 8.535 1.00 0.00 H new ATOM 0 HA TYR A 53 8.878 1.474 11.105 1.00 0.00 H new ATOM 0 HB2 TYR A 53 6.817 2.640 10.851 1.00 0.00 H new ATOM 0 HB3 TYR A 53 6.012 1.248 10.155 1.00 0.00 H new ATOM 0 HD1 TYR A 53 7.241 2.745 13.300 1.00 0.00 H new ATOM 0 HD2 TYR A 53 5.098 -0.509 11.577 1.00 0.00 H new ATOM 0 HE1 TYR A 53 6.413 2.114 15.524 1.00 0.00 H new ATOM 0 HE2 TYR A 53 4.265 -1.140 13.798 1.00 0.00 H new ATOM 0 HH TYR A 53 4.249 -0.694 15.962 1.00 0.00 H new ATOM 800 N ILE A 54 8.072 -1.420 10.007 1.00 0.00 N ATOM 801 CA ILE A 54 8.096 -2.852 10.278 1.00 0.00 C ATOM 802 C ILE A 54 9.432 -3.467 9.875 1.00 0.00 C ATOM 803 O ILE A 54 10.125 -4.067 10.696 1.00 0.00 O ATOM 804 CB ILE A 54 6.962 -3.584 9.536 1.00 0.00 C ATOM 805 CG1 ILE A 54 5.622 -3.333 10.232 1.00 0.00 C ATOM 806 CG2 ILE A 54 7.254 -5.075 9.460 1.00 0.00 C ATOM 807 CD1 ILE A 54 4.437 -3.904 9.485 1.00 0.00 C ATOM 0 H ILE A 54 8.009 -1.179 9.018 1.00 0.00 H new ATOM 0 HA ILE A 54 7.954 -2.972 11.352 1.00 0.00 H new ATOM 0 HB ILE A 54 6.902 -3.193 8.520 1.00 0.00 H new ATOM 0 HG12 ILE A 54 5.654 -3.766 11.232 1.00 0.00 H new ATOM 0 HG13 ILE A 54 5.481 -2.259 10.354 1.00 0.00 H new ATOM 0 HG21 ILE A 54 6.443 -5.578 8.933 1.00 0.00 H new ATOM 0 HG22 ILE A 54 8.190 -5.236 8.925 1.00 0.00 H new ATOM 0 HG23 ILE A 54 7.338 -5.481 10.468 1.00 0.00 H new ATOM 0 HD11 ILE A 54 3.521 -3.689 10.036 1.00 0.00 H new ATOM 0 HD12 ILE A 54 4.379 -3.452 8.495 1.00 0.00 H new ATOM 0 HD13 ILE A 54 4.555 -4.983 9.385 1.00 0.00 H new ATOM 819 N CYS A 55 9.788 -3.311 8.604 1.00 0.00 N ATOM 820 CA CYS A 55 11.042 -3.849 8.090 1.00 0.00 C ATOM 821 C CYS A 55 12.136 -2.786 8.104 1.00 0.00 C ATOM 822 O CYS A 55 13.296 -3.069 7.801 1.00 0.00 O ATOM 823 CB CYS A 55 10.849 -4.379 6.668 1.00 0.00 C ATOM 824 SG CYS A 55 10.514 -3.084 5.431 1.00 0.00 S ATOM 0 H CYS A 55 9.226 -2.816 7.911 1.00 0.00 H new ATOM 0 HA CYS A 55 11.349 -4.670 8.738 1.00 0.00 H new ATOM 0 HB2 CYS A 55 11.743 -4.927 6.371 1.00 0.00 H new ATOM 0 HB3 CYS A 55 10.024 -5.091 6.666 1.00 0.00 H new ATOM 0 HG CYS A 55 9.489 -2.378 5.808 1.00 0.00 H new ATOM 829 N ASP A 56 11.760 -1.562 8.458 1.00 0.00 N ATOM 830 CA ASP A 56 12.709 -0.456 8.514 1.00 0.00 C ATOM 831 C ASP A 56 13.590 -0.434 7.269 1.00 0.00 C ATOM 832 O ASP A 56 14.815 -0.366 7.366 1.00 0.00 O ATOM 833 CB ASP A 56 13.578 -0.564 9.768 1.00 0.00 C ATOM 834 CG ASP A 56 14.432 0.669 9.988 1.00 0.00 C ATOM 835 OD1 ASP A 56 13.861 1.742 10.276 1.00 0.00 O ATOM 836 OD2 ASP A 56 15.671 0.561 9.871 1.00 0.00 O ATOM 0 H ASP A 56 10.804 -1.310 8.711 1.00 0.00 H new ATOM 0 HA ASP A 56 12.143 0.475 8.554 1.00 0.00 H new ATOM 0 HB2 ASP A 56 12.939 -0.720 10.637 1.00 0.00 H new ATOM 0 HB3 ASP A 56 14.223 -1.439 9.686 1.00 0.00 H new ATOM 841 N GLN A 57 12.958 -0.493 6.101 1.00 0.00 N ATOM 842 CA GLN A 57 13.686 -0.481 4.838 1.00 0.00 C ATOM 843 C GLN A 57 13.698 0.917 4.229 1.00 0.00 C ATOM 844 O GLN A 57 12.850 1.758 4.529 1.00 0.00 O ATOM 845 CB GLN A 57 13.061 -1.473 3.855 1.00 0.00 C ATOM 846 CG GLN A 57 13.508 -2.909 4.074 1.00 0.00 C ATOM 847 CD GLN A 57 13.029 -3.842 2.979 1.00 0.00 C ATOM 848 OE1 GLN A 57 13.251 -3.453 1.730 1.00 0.00 O flip ATOM 849 NE2 GLN A 57 12.465 -4.902 3.254 1.00 0.00 N flip ATOM 0 H GLN A 57 11.944 -0.550 6.003 1.00 0.00 H new ATOM 0 HA GLN A 57 14.715 -0.779 5.039 1.00 0.00 H new ATOM 0 HB2 GLN A 57 11.976 -1.422 3.941 1.00 0.00 H new ATOM 0 HB3 GLN A 57 13.315 -1.173 2.838 1.00 0.00 H new ATOM 0 HG2 GLN A 57 14.596 -2.943 4.125 1.00 0.00 H new ATOM 0 HG3 GLN A 57 13.133 -3.260 5.035 1.00 0.00 H new ATOM 0 HE21 GLN A 57 12.315 -5.162 4.229 1.00 0.00 H new ATOM 0 HE22 GLN A 57 12.148 -5.520 2.507 1.00 0.00 H new ATOM 858 N PRO A 58 14.681 1.174 3.353 1.00 0.00 N ATOM 859 CA PRO A 58 14.826 2.470 2.683 1.00 0.00 C ATOM 860 C PRO A 58 13.719 2.724 1.666 1.00 0.00 C ATOM 861 O PRO A 58 13.859 2.399 0.486 1.00 0.00 O ATOM 862 CB PRO A 58 16.182 2.356 1.982 1.00 0.00 C ATOM 863 CG PRO A 58 16.381 0.894 1.776 1.00 0.00 C ATOM 864 CD PRO A 58 15.725 0.218 2.948 1.00 0.00 C ATOM 0 HA PRO A 58 14.762 3.302 3.385 1.00 0.00 H new ATOM 0 HB2 PRO A 58 16.184 2.893 1.034 1.00 0.00 H new ATOM 0 HB3 PRO A 58 16.979 2.782 2.591 1.00 0.00 H new ATOM 0 HG2 PRO A 58 15.934 0.568 0.837 1.00 0.00 H new ATOM 0 HG3 PRO A 58 17.442 0.648 1.727 1.00 0.00 H new ATOM 0 HD2 PRO A 58 15.300 -0.746 2.669 1.00 0.00 H new ATOM 0 HD3 PRO A 58 16.435 0.033 3.754 1.00 0.00 H new ATOM 872 N THR A 59 12.618 3.307 2.129 1.00 0.00 N ATOM 873 CA THR A 59 11.487 3.604 1.259 1.00 0.00 C ATOM 874 C THR A 59 11.802 4.766 0.324 1.00 0.00 C ATOM 875 O THR A 59 11.287 4.835 -0.791 1.00 0.00 O ATOM 876 CB THR A 59 10.225 3.944 2.075 1.00 0.00 C ATOM 877 OG1 THR A 59 10.449 5.125 2.854 1.00 0.00 O ATOM 878 CG2 THR A 59 9.846 2.791 2.991 1.00 0.00 C ATOM 0 H THR A 59 12.485 3.583 3.102 1.00 0.00 H new ATOM 0 HA THR A 59 11.299 2.707 0.668 1.00 0.00 H new ATOM 0 HB THR A 59 9.405 4.118 1.379 1.00 0.00 H new ATOM 0 HG1 THR A 59 11.189 4.970 3.477 1.00 0.00 H new ATOM 0 HG21 THR A 59 8.952 3.054 3.557 1.00 0.00 H new ATOM 0 HG22 THR A 59 9.648 1.901 2.393 1.00 0.00 H new ATOM 0 HG23 THR A 59 10.666 2.590 3.681 1.00 0.00 H new ATOM 886 N GLY A 60 12.653 5.677 0.786 1.00 0.00 N ATOM 887 CA GLY A 60 13.023 6.824 -0.022 1.00 0.00 C ATOM 888 C GLY A 60 11.826 7.664 -0.419 1.00 0.00 C ATOM 889 O GLY A 60 11.755 8.167 -1.539 1.00 0.00 O ATOM 0 H GLY A 60 13.093 5.641 1.706 1.00 0.00 H new ATOM 0 HA2 GLY A 60 13.729 7.442 0.532 1.00 0.00 H new ATOM 0 HA3 GLY A 60 13.536 6.481 -0.920 1.00 0.00 H new ATOM 893 N GLY A 61 10.880 7.816 0.503 1.00 0.00 N ATOM 894 CA GLY A 61 9.691 8.600 0.224 1.00 0.00 C ATOM 895 C GLY A 61 8.850 8.003 -0.887 1.00 0.00 C ATOM 896 O GLY A 61 8.273 8.730 -1.696 1.00 0.00 O ATOM 0 H GLY A 61 10.916 7.410 1.438 1.00 0.00 H new ATOM 0 HA2 GLY A 61 9.089 8.677 1.130 1.00 0.00 H new ATOM 0 HA3 GLY A 61 9.984 9.613 -0.051 1.00 0.00 H new ATOM 900 N ILE A 62 8.781 6.677 -0.927 1.00 0.00 N ATOM 901 CA ILE A 62 8.005 5.983 -1.947 1.00 0.00 C ATOM 902 C ILE A 62 6.772 5.320 -1.344 1.00 0.00 C ATOM 903 O ILE A 62 6.853 4.660 -0.307 1.00 0.00 O ATOM 904 CB ILE A 62 8.849 4.915 -2.667 1.00 0.00 C ATOM 905 CG1 ILE A 62 10.058 5.561 -3.347 1.00 0.00 C ATOM 906 CG2 ILE A 62 8.000 4.166 -3.683 1.00 0.00 C ATOM 907 CD1 ILE A 62 11.099 4.563 -3.803 1.00 0.00 C ATOM 0 H ILE A 62 9.253 6.062 -0.265 1.00 0.00 H new ATOM 0 HA ILE A 62 7.692 6.735 -2.671 1.00 0.00 H new ATOM 0 HB ILE A 62 9.211 4.200 -1.928 1.00 0.00 H new ATOM 0 HG12 ILE A 62 9.716 6.136 -4.207 1.00 0.00 H new ATOM 0 HG13 ILE A 62 10.520 6.266 -2.656 1.00 0.00 H new ATOM 0 HG21 ILE A 62 8.610 3.415 -4.184 1.00 0.00 H new ATOM 0 HG22 ILE A 62 7.169 3.678 -3.174 1.00 0.00 H new ATOM 0 HG23 ILE A 62 7.611 4.868 -4.421 1.00 0.00 H new ATOM 0 HD11 ILE A 62 11.927 5.091 -4.276 1.00 0.00 H new ATOM 0 HD12 ILE A 62 11.469 4.004 -2.943 1.00 0.00 H new ATOM 0 HD13 ILE A 62 10.653 3.873 -4.519 1.00 0.00 H new ATOM 919 N PHE A 63 5.630 5.498 -2.000 1.00 0.00 N ATOM 920 CA PHE A 63 4.379 4.916 -1.529 1.00 0.00 C ATOM 921 C PHE A 63 3.383 4.765 -2.675 1.00 0.00 C ATOM 922 O PHE A 63 2.908 5.753 -3.233 1.00 0.00 O ATOM 923 CB PHE A 63 3.773 5.782 -0.423 1.00 0.00 C ATOM 924 CG PHE A 63 4.669 5.943 0.771 1.00 0.00 C ATOM 925 CD1 PHE A 63 4.757 4.944 1.727 1.00 0.00 C ATOM 926 CD2 PHE A 63 5.424 7.093 0.938 1.00 0.00 C ATOM 927 CE1 PHE A 63 5.581 5.090 2.828 1.00 0.00 C ATOM 928 CE2 PHE A 63 6.249 7.244 2.037 1.00 0.00 C ATOM 929 CZ PHE A 63 6.328 6.241 2.982 1.00 0.00 C ATOM 0 H PHE A 63 5.545 6.041 -2.859 1.00 0.00 H new ATOM 0 HA PHE A 63 4.597 3.926 -1.128 1.00 0.00 H new ATOM 0 HB2 PHE A 63 3.542 6.767 -0.829 1.00 0.00 H new ATOM 0 HB3 PHE A 63 2.830 5.340 -0.102 1.00 0.00 H new ATOM 0 HD1 PHE A 63 4.176 4.041 1.611 1.00 0.00 H new ATOM 0 HD2 PHE A 63 5.367 7.880 0.201 1.00 0.00 H new ATOM 0 HE1 PHE A 63 5.640 4.304 3.567 1.00 0.00 H new ATOM 0 HE2 PHE A 63 6.831 8.146 2.156 1.00 0.00 H new ATOM 0 HZ PHE A 63 6.973 6.356 3.840 1.00 0.00 H new ATOM 939 N ASN A 64 3.073 3.520 -3.022 1.00 0.00 N ATOM 940 CA ASN A 64 2.135 3.238 -4.103 1.00 0.00 C ATOM 941 C ASN A 64 0.742 2.947 -3.552 1.00 0.00 C ATOM 942 O ASN A 64 0.581 2.367 -2.479 1.00 0.00 O ATOM 943 CB ASN A 64 2.625 2.052 -4.935 1.00 0.00 C ATOM 944 CG ASN A 64 4.116 2.111 -5.204 1.00 0.00 C ATOM 945 OD1 ASN A 64 4.859 1.196 -4.849 1.00 0.00 O ATOM 946 ND2 ASN A 64 4.561 3.191 -5.835 1.00 0.00 N ATOM 0 H ASN A 64 3.458 2.690 -2.570 1.00 0.00 H new ATOM 0 HA ASN A 64 2.077 4.120 -4.740 1.00 0.00 H new ATOM 0 HB2 ASN A 64 2.389 1.124 -4.414 1.00 0.00 H new ATOM 0 HB3 ASN A 64 2.088 2.030 -5.883 1.00 0.00 H new ATOM 0 HD21 ASN A 64 5.555 3.286 -6.044 1.00 0.00 H new ATOM 0 HD22 ASN A 64 3.909 3.925 -6.111 1.00 0.00 H new ATOM 953 N PRO A 65 -0.289 3.359 -4.304 1.00 0.00 N ATOM 954 CA PRO A 65 -1.687 3.152 -3.913 1.00 0.00 C ATOM 955 C PRO A 65 -2.097 1.685 -3.980 1.00 0.00 C ATOM 956 O PRO A 65 -2.166 1.099 -5.059 1.00 0.00 O ATOM 957 CB PRO A 65 -2.468 3.973 -4.942 1.00 0.00 C ATOM 958 CG PRO A 65 -1.575 4.038 -6.132 1.00 0.00 C ATOM 959 CD PRO A 65 -0.170 4.057 -5.596 1.00 0.00 C ATOM 0 HA PRO A 65 -1.870 3.451 -2.881 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -3.419 3.500 -5.186 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -2.696 4.969 -4.563 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -1.732 3.179 -6.785 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -1.779 4.930 -6.724 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.523 3.547 -6.266 1.00 0.00 H new ATOM 0 HD3 PRO A 65 0.199 5.075 -5.470 1.00 0.00 H new ATOM 967 N ALA A 66 -2.367 1.098 -2.819 1.00 0.00 N ATOM 968 CA ALA A 66 -2.773 -0.300 -2.746 1.00 0.00 C ATOM 969 C ALA A 66 -4.288 -0.438 -2.848 1.00 0.00 C ATOM 970 O ALA A 66 -4.905 -1.195 -2.098 1.00 0.00 O ATOM 971 CB ALA A 66 -2.269 -0.930 -1.456 1.00 0.00 C ATOM 0 H ALA A 66 -2.312 1.569 -1.916 1.00 0.00 H new ATOM 0 HA ALA A 66 -2.329 -0.826 -3.591 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -2.580 -1.974 -1.415 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -1.181 -0.874 -1.425 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -2.685 -0.394 -0.603 1.00 0.00 H new ATOM 977 N LYS A 67 -4.883 0.298 -3.781 1.00 0.00 N ATOM 978 CA LYS A 67 -6.327 0.258 -3.982 1.00 0.00 C ATOM 979 C LYS A 67 -6.802 -1.170 -4.232 1.00 0.00 C ATOM 980 O LYS A 67 -7.888 -1.556 -3.803 1.00 0.00 O ATOM 981 CB LYS A 67 -6.723 1.152 -5.159 1.00 0.00 C ATOM 982 CG LYS A 67 -6.404 2.621 -4.941 1.00 0.00 C ATOM 983 CD LYS A 67 -7.570 3.357 -4.303 1.00 0.00 C ATOM 984 CE LYS A 67 -7.483 3.329 -2.784 1.00 0.00 C ATOM 985 NZ LYS A 67 -8.387 4.334 -2.159 1.00 0.00 N ATOM 0 H LYS A 67 -4.387 0.930 -4.410 1.00 0.00 H new ATOM 0 HA LYS A 67 -6.806 0.628 -3.075 1.00 0.00 H new ATOM 0 HB2 LYS A 67 -6.209 0.806 -6.056 1.00 0.00 H new ATOM 0 HB3 LYS A 67 -7.792 1.044 -5.343 1.00 0.00 H new ATOM 0 HG2 LYS A 67 -5.523 2.712 -4.305 1.00 0.00 H new ATOM 0 HG3 LYS A 67 -6.158 3.086 -5.895 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -7.582 4.391 -4.649 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -8.508 2.903 -4.623 1.00 0.00 H new ATOM 0 HE2 LYS A 67 -7.742 2.333 -2.424 1.00 0.00 H new ATOM 0 HE3 LYS A 67 -6.456 3.523 -2.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 -8.299 4.284 -1.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 -8.124 5.287 -2.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 -9.370 4.134 -2.433 1.00 0.00 H new ATOM 999 N GLU A 68 -5.980 -1.949 -4.929 1.00 0.00 N ATOM 1000 CA GLU A 68 -6.317 -3.334 -5.235 1.00 0.00 C ATOM 1001 C GLU A 68 -6.402 -4.168 -3.959 1.00 0.00 C ATOM 1002 O GLU A 68 -7.323 -4.968 -3.787 1.00 0.00 O ATOM 1003 CB GLU A 68 -5.279 -3.937 -6.183 1.00 0.00 C ATOM 1004 CG GLU A 68 -3.864 -3.917 -5.630 1.00 0.00 C ATOM 1005 CD GLU A 68 -2.890 -4.695 -6.493 1.00 0.00 C ATOM 1006 OE1 GLU A 68 -3.215 -5.838 -6.874 1.00 0.00 O ATOM 1007 OE2 GLU A 68 -1.800 -4.159 -6.787 1.00 0.00 O ATOM 0 H GLU A 68 -5.077 -1.644 -5.292 1.00 0.00 H new ATOM 0 HA GLU A 68 -7.292 -3.345 -5.721 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -5.558 -4.967 -6.406 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -5.299 -3.390 -7.126 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -3.525 -2.884 -5.546 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -3.865 -4.335 -4.623 1.00 0.00 H new ATOM 1014 N LEU A 69 -5.436 -3.976 -3.069 1.00 0.00 N ATOM 1015 CA LEU A 69 -5.400 -4.710 -1.808 1.00 0.00 C ATOM 1016 C LEU A 69 -6.709 -4.545 -1.045 1.00 0.00 C ATOM 1017 O LEU A 69 -7.293 -5.521 -0.576 1.00 0.00 O ATOM 1018 CB LEU A 69 -4.230 -4.228 -0.948 1.00 0.00 C ATOM 1019 CG LEU A 69 -4.298 -4.584 0.537 1.00 0.00 C ATOM 1020 CD1 LEU A 69 -3.989 -6.058 0.748 1.00 0.00 C ATOM 1021 CD2 LEU A 69 -3.338 -3.716 1.338 1.00 0.00 C ATOM 0 H LEU A 69 -4.667 -3.318 -3.196 1.00 0.00 H new ATOM 0 HA LEU A 69 -5.264 -5.767 -2.035 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -3.309 -4.642 -1.358 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -4.161 -3.144 -1.039 1.00 0.00 H new ATOM 0 HG LEU A 69 -5.311 -4.392 0.890 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -4.042 -6.292 1.811 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -4.716 -6.663 0.206 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -2.987 -6.276 0.378 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.400 -3.983 2.393 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -2.320 -3.876 0.982 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -3.606 -2.667 1.213 1.00 0.00 H new ATOM 1033 N MET A 70 -7.166 -3.302 -0.924 1.00 0.00 N ATOM 1034 CA MET A 70 -8.409 -3.010 -0.220 1.00 0.00 C ATOM 1035 C MET A 70 -9.592 -3.693 -0.899 1.00 0.00 C ATOM 1036 O MET A 70 -10.479 -4.226 -0.233 1.00 0.00 O ATOM 1037 CB MET A 70 -8.643 -1.499 -0.160 1.00 0.00 C ATOM 1038 CG MET A 70 -7.640 -0.763 0.712 1.00 0.00 C ATOM 1039 SD MET A 70 -7.609 -1.379 2.407 1.00 0.00 S ATOM 1040 CE MET A 70 -6.108 -2.355 2.385 1.00 0.00 C ATOM 0 H MET A 70 -6.694 -2.482 -1.304 1.00 0.00 H new ATOM 0 HA MET A 70 -8.322 -3.398 0.795 1.00 0.00 H new ATOM 0 HB2 MET A 70 -8.600 -1.093 -1.171 1.00 0.00 H new ATOM 0 HB3 MET A 70 -9.648 -1.310 0.218 1.00 0.00 H new ATOM 0 HG2 MET A 70 -6.646 -0.860 0.276 1.00 0.00 H new ATOM 0 HG3 MET A 70 -7.882 0.300 0.720 1.00 0.00 H new ATOM 0 HE1 MET A 70 -6.362 -3.410 2.284 1.00 0.00 H new ATOM 0 HE2 MET A 70 -5.487 -2.049 1.543 1.00 0.00 H new ATOM 0 HE3 MET A 70 -5.560 -2.201 3.315 1.00 0.00 H new