USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 490 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 48 GLN :FLIP amide:sc= 0.105 F(o=-5.1!,f=1.2) USER MOD Set 1.2: A 66 THR OG1 : rot -141:sc= 1.06 USER MOD Single : A 26 TYR OH : rot -58:sc= -2.2! USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.458 USER MOD Single : A 31 MET CE :methyl 147:sc= -0.796 (180deg=-1.28) USER MOD Single : A 32 SER OG : rot 180:sc= -0.106 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.149) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 160:sc= -0.157 (180deg=-0.533) USER MOD Single : A 62 TYR OH : rot 180:sc= -0.177 USER MOD Single : A 67 CYS SG : rot 180:sc= 0 USER MOD Single : A 75 CYS SG : rot -8:sc= -0.0536 USER MOD Single : A 76 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 77 MET CE :methyl -170:sc= 0 (180deg=-0.0472) USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 186 N ALA A 17 -8.176 -7.637 3.058 1.00 0.00 N ATOM 187 CA ALA A 17 -7.308 -6.478 2.896 1.00 0.00 C ATOM 188 C ALA A 17 -8.021 -5.196 3.313 1.00 0.00 C ATOM 189 O ALA A 17 -8.829 -4.652 2.560 1.00 0.00 O ATOM 190 CB ALA A 17 -6.829 -6.374 1.456 1.00 0.00 C ATOM 0 HA ALA A 17 -6.443 -6.609 3.546 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.182 -5.504 1.350 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.274 -7.274 1.191 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.688 -6.270 0.793 1.00 0.00 H new ATOM 196 N ARG A 18 -7.717 -4.719 4.515 1.00 0.00 N ATOM 197 CA ARG A 18 -8.330 -3.502 5.032 1.00 0.00 C ATOM 198 C ARG A 18 -8.005 -2.308 4.139 1.00 0.00 C ATOM 199 O ARG A 18 -6.838 -2.011 3.883 1.00 0.00 O ATOM 200 CB ARG A 18 -7.851 -3.230 6.459 1.00 0.00 C ATOM 201 CG ARG A 18 -8.293 -4.284 7.461 1.00 0.00 C ATOM 202 CD ARG A 18 -8.129 -3.797 8.892 1.00 0.00 C ATOM 203 NE ARG A 18 -6.725 -3.737 9.292 1.00 0.00 N ATOM 204 CZ ARG A 18 -6.325 -3.552 10.545 1.00 0.00 C ATOM 205 NH1 ARG A 18 -7.218 -3.410 11.515 1.00 0.00 N ATOM 206 NH2 ARG A 18 -5.030 -3.509 10.830 1.00 0.00 N ATOM 0 H ARG A 18 -7.049 -5.157 5.150 1.00 0.00 H new ATOM 0 HA ARG A 18 -9.411 -3.645 5.040 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -6.763 -3.171 6.463 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.224 -2.257 6.779 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -9.336 -4.543 7.281 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.709 -5.193 7.316 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -8.577 -2.808 8.992 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -8.670 -4.462 9.566 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.013 -3.843 8.569 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.214 -3.443 11.300 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.908 -3.268 12.476 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.340 -3.618 10.086 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.724 -3.367 11.793 1.00 0.00 H new ATOM 220 N ILE A 19 -9.045 -1.627 3.669 1.00 0.00 N ATOM 221 CA ILE A 19 -8.870 -0.466 2.805 1.00 0.00 C ATOM 222 C ILE A 19 -8.653 0.801 3.626 1.00 0.00 C ATOM 223 O ILE A 19 -9.366 1.054 4.597 1.00 0.00 O ATOM 224 CB ILE A 19 -10.084 -0.264 1.880 1.00 0.00 C ATOM 225 CG1 ILE A 19 -10.433 -1.571 1.167 1.00 0.00 C ATOM 226 CG2 ILE A 19 -9.803 0.839 0.870 1.00 0.00 C ATOM 227 CD1 ILE A 19 -9.391 -2.007 0.161 1.00 0.00 C ATOM 0 H ILE A 19 -10.017 -1.859 3.872 1.00 0.00 H new ATOM 0 HA ILE A 19 -7.987 -0.657 2.194 1.00 0.00 H new ATOM 0 HB ILE A 19 -10.938 0.035 2.487 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -10.561 -2.358 1.910 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -11.390 -1.454 0.659 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -10.671 0.970 0.223 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -9.599 1.771 1.397 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -8.938 0.567 0.266 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -9.704 -2.941 -0.306 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -9.280 -1.238 -0.604 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -8.437 -2.157 0.667 1.00 0.00 H new ATOM 239 N PHE A 20 -7.665 1.596 3.227 1.00 0.00 N ATOM 240 CA PHE A 20 -7.355 2.839 3.925 1.00 0.00 C ATOM 241 C PHE A 20 -7.107 3.972 2.933 1.00 0.00 C ATOM 242 O PHE A 20 -6.427 3.791 1.923 1.00 0.00 O ATOM 243 CB PHE A 20 -6.129 2.652 4.820 1.00 0.00 C ATOM 244 CG PHE A 20 -6.462 2.152 6.197 1.00 0.00 C ATOM 245 CD1 PHE A 20 -7.082 0.926 6.371 1.00 0.00 C ATOM 246 CD2 PHE A 20 -6.156 2.910 7.316 1.00 0.00 C ATOM 247 CE1 PHE A 20 -7.389 0.462 7.637 1.00 0.00 C ATOM 248 CE2 PHE A 20 -6.461 2.451 8.584 1.00 0.00 C ATOM 249 CZ PHE A 20 -7.080 1.227 8.744 1.00 0.00 C ATOM 0 H PHE A 20 -7.066 1.402 2.425 1.00 0.00 H new ATOM 0 HA PHE A 20 -8.212 3.103 4.544 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.445 1.950 4.343 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.603 3.603 4.905 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -7.329 0.325 5.508 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -5.674 3.869 7.196 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -7.870 -0.497 7.760 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -6.215 3.049 9.449 1.00 0.00 H new ATOM 0 HZ PHE A 20 -7.322 0.869 9.734 1.00 0.00 H new ATOM 259 N VAL A 21 -7.665 5.141 3.229 1.00 0.00 N ATOM 260 CA VAL A 21 -7.506 6.305 2.365 1.00 0.00 C ATOM 261 C VAL A 21 -6.521 7.303 2.964 1.00 0.00 C ATOM 262 O VAL A 21 -6.579 7.610 4.154 1.00 0.00 O ATOM 263 CB VAL A 21 -8.852 7.012 2.122 1.00 0.00 C ATOM 264 CG1 VAL A 21 -9.177 7.953 3.272 1.00 0.00 C ATOM 265 CG2 VAL A 21 -8.827 7.763 0.799 1.00 0.00 C ATOM 0 H VAL A 21 -8.231 5.308 4.061 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.118 5.942 1.413 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.636 6.256 2.071 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -10.132 8.443 3.082 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.239 7.385 4.200 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -8.393 8.706 3.359 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -9.786 8.257 0.643 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.033 8.510 0.819 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.644 7.061 -0.014 1.00 0.00 H new ATOM 275 N ALA A 22 -5.616 7.806 2.130 1.00 0.00 N ATOM 276 CA ALA A 22 -4.620 8.772 2.576 1.00 0.00 C ATOM 277 C ALA A 22 -5.251 10.137 2.826 1.00 0.00 C ATOM 278 O ALA A 22 -5.923 10.690 1.954 1.00 0.00 O ATOM 279 CB ALA A 22 -3.500 8.885 1.552 1.00 0.00 C ATOM 0 H ALA A 22 -5.553 7.560 1.142 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.202 8.417 3.518 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.763 9.610 1.898 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.022 7.913 1.427 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.911 9.213 0.597 1.00 0.00 H new ATOM 285 N LEU A 23 -5.032 10.675 4.020 1.00 0.00 N ATOM 286 CA LEU A 23 -5.581 11.977 4.385 1.00 0.00 C ATOM 287 C LEU A 23 -4.679 13.105 3.895 1.00 0.00 C ATOM 288 O LEU A 23 -5.109 14.253 3.782 1.00 0.00 O ATOM 289 CB LEU A 23 -5.756 12.071 5.902 1.00 0.00 C ATOM 290 CG LEU A 23 -6.568 10.952 6.555 1.00 0.00 C ATOM 291 CD1 LEU A 23 -6.792 11.246 8.030 1.00 0.00 C ATOM 292 CD2 LEU A 23 -7.897 10.769 5.837 1.00 0.00 C ATOM 0 H LEU A 23 -4.478 10.231 4.752 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.554 12.081 3.906 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.768 12.091 6.361 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.234 13.023 6.134 1.00 0.00 H new ATOM 0 HG LEU A 23 -6.003 10.023 6.473 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.372 10.439 8.478 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.830 11.325 8.535 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.336 12.185 8.135 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -8.462 9.969 6.315 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.468 11.696 5.887 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -7.714 10.511 4.794 1.00 0.00 H new ATOM 304 N PHE A 24 -3.427 12.770 3.602 1.00 0.00 N ATOM 305 CA PHE A 24 -2.464 13.754 3.122 1.00 0.00 C ATOM 306 C PHE A 24 -1.357 13.083 2.314 1.00 0.00 C ATOM 307 O PHE A 24 -1.172 11.868 2.384 1.00 0.00 O ATOM 308 CB PHE A 24 -1.858 14.522 4.299 1.00 0.00 C ATOM 309 CG PHE A 24 -2.837 14.796 5.404 1.00 0.00 C ATOM 310 CD1 PHE A 24 -3.643 15.922 5.371 1.00 0.00 C ATOM 311 CD2 PHE A 24 -2.951 13.927 6.478 1.00 0.00 C ATOM 312 CE1 PHE A 24 -4.545 16.177 6.386 1.00 0.00 C ATOM 313 CE2 PHE A 24 -3.852 14.176 7.496 1.00 0.00 C ATOM 314 CZ PHE A 24 -4.649 15.303 7.450 1.00 0.00 C ATOM 0 H PHE A 24 -3.055 11.824 3.689 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.990 14.454 2.473 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.019 13.953 4.700 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.457 15.469 3.937 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -3.565 16.609 4.541 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.329 13.045 6.520 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -5.168 17.059 6.347 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.933 13.490 8.326 1.00 0.00 H new ATOM 0 HZ PHE A 24 -5.353 15.500 8.245 1.00 0.00 H new ATOM 324 N ASP A 25 -0.626 13.883 1.546 1.00 0.00 N ATOM 325 CA ASP A 25 0.463 13.369 0.723 1.00 0.00 C ATOM 326 C ASP A 25 1.641 12.937 1.591 1.00 0.00 C ATOM 327 O ASP A 25 2.017 13.631 2.536 1.00 0.00 O ATOM 328 CB ASP A 25 0.915 14.428 -0.283 1.00 0.00 C ATOM 329 CG ASP A 25 -0.252 15.098 -0.982 1.00 0.00 C ATOM 330 OD1 ASP A 25 -0.784 16.086 -0.434 1.00 0.00 O ATOM 331 OD2 ASP A 25 -0.631 14.634 -2.078 1.00 0.00 O ATOM 0 H ASP A 25 -0.768 14.891 1.476 1.00 0.00 H new ATOM 0 HA ASP A 25 0.096 12.498 0.180 1.00 0.00 H new ATOM 0 HB2 ASP A 25 1.509 15.183 0.231 1.00 0.00 H new ATOM 0 HB3 ASP A 25 1.563 13.965 -1.027 1.00 0.00 H new ATOM 336 N TYR A 26 2.219 11.787 1.264 1.00 0.00 N ATOM 337 CA TYR A 26 3.353 11.260 2.015 1.00 0.00 C ATOM 338 C TYR A 26 4.542 10.999 1.095 1.00 0.00 C ATOM 339 O TYR A 26 4.505 10.101 0.254 1.00 0.00 O ATOM 340 CB TYR A 26 2.959 9.970 2.736 1.00 0.00 C ATOM 341 CG TYR A 26 4.120 9.273 3.407 1.00 0.00 C ATOM 342 CD1 TYR A 26 5.189 9.997 3.920 1.00 0.00 C ATOM 343 CD2 TYR A 26 4.149 7.889 3.529 1.00 0.00 C ATOM 344 CE1 TYR A 26 6.253 9.364 4.533 1.00 0.00 C ATOM 345 CE2 TYR A 26 5.207 7.247 4.142 1.00 0.00 C ATOM 346 CZ TYR A 26 6.257 7.989 4.642 1.00 0.00 C ATOM 347 OH TYR A 26 7.314 7.355 5.253 1.00 0.00 O ATOM 0 H TYR A 26 1.921 11.201 0.484 1.00 0.00 H new ATOM 0 HA TYR A 26 3.645 12.006 2.754 1.00 0.00 H new ATOM 0 HB2 TYR A 26 2.201 10.199 3.485 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.502 9.288 2.019 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.188 11.074 3.838 1.00 0.00 H new ATOM 0 HD2 TYR A 26 3.329 7.305 3.137 1.00 0.00 H new ATOM 0 HE1 TYR A 26 7.077 9.942 4.925 1.00 0.00 H new ATOM 0 HE2 TYR A 26 5.212 6.171 4.229 1.00 0.00 H new ATOM 0 HH TYR A 26 8.145 7.580 4.785 1.00 0.00 H new ATOM 357 N ASP A 27 5.595 11.791 1.262 1.00 0.00 N ATOM 358 CA ASP A 27 6.797 11.645 0.449 1.00 0.00 C ATOM 359 C ASP A 27 7.985 11.221 1.306 1.00 0.00 C ATOM 360 O ASP A 27 8.625 12.037 1.971 1.00 0.00 O ATOM 361 CB ASP A 27 7.114 12.957 -0.271 1.00 0.00 C ATOM 362 CG ASP A 27 6.040 13.345 -1.268 1.00 0.00 C ATOM 363 OD1 ASP A 27 5.530 12.446 -1.970 1.00 0.00 O ATOM 364 OD2 ASP A 27 5.709 14.547 -1.347 1.00 0.00 O ATOM 0 H ASP A 27 5.641 12.540 1.952 1.00 0.00 H new ATOM 0 HA ASP A 27 6.612 10.868 -0.293 1.00 0.00 H new ATOM 0 HB2 ASP A 27 7.227 13.753 0.465 1.00 0.00 H new ATOM 0 HB3 ASP A 27 8.069 12.863 -0.788 1.00 0.00 H new ATOM 369 N PRO A 28 8.289 9.915 1.293 1.00 0.00 N ATOM 370 CA PRO A 28 9.402 9.353 2.064 1.00 0.00 C ATOM 371 C PRO A 28 10.760 9.775 1.514 1.00 0.00 C ATOM 372 O PRO A 28 11.786 9.621 2.179 1.00 0.00 O ATOM 373 CB PRO A 28 9.210 7.842 1.914 1.00 0.00 C ATOM 374 CG PRO A 28 8.462 7.680 0.636 1.00 0.00 C ATOM 375 CD PRO A 28 7.571 8.886 0.523 1.00 0.00 C ATOM 0 HA PRO A 28 9.396 9.697 3.098 1.00 0.00 H new ATOM 0 HB2 PRO A 28 10.168 7.323 1.881 1.00 0.00 H new ATOM 0 HB3 PRO A 28 8.652 7.428 2.754 1.00 0.00 H new ATOM 0 HG2 PRO A 28 9.145 7.619 -0.211 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.876 6.761 0.640 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.431 9.186 -0.515 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.581 8.694 0.935 1.00 0.00 H new ATOM 383 N LEU A 29 10.761 10.307 0.297 1.00 0.00 N ATOM 384 CA LEU A 29 11.994 10.752 -0.342 1.00 0.00 C ATOM 385 C LEU A 29 12.309 12.198 0.029 1.00 0.00 C ATOM 386 O LEU A 29 13.473 12.596 0.088 1.00 0.00 O ATOM 387 CB LEU A 29 11.882 10.617 -1.862 1.00 0.00 C ATOM 388 CG LEU A 29 11.317 9.293 -2.378 1.00 0.00 C ATOM 389 CD1 LEU A 29 11.177 9.325 -3.892 1.00 0.00 C ATOM 390 CD2 LEU A 29 12.201 8.132 -1.947 1.00 0.00 C ATOM 0 H LEU A 29 9.922 10.441 -0.267 1.00 0.00 H new ATOM 0 HA LEU A 29 12.807 10.119 0.014 1.00 0.00 H new ATOM 0 HB2 LEU A 29 11.254 11.427 -2.233 1.00 0.00 H new ATOM 0 HB3 LEU A 29 12.873 10.759 -2.293 1.00 0.00 H new ATOM 0 HG LEU A 29 10.327 9.150 -1.946 1.00 0.00 H new ATOM 0 HD11 LEU A 29 10.774 8.374 -4.240 1.00 0.00 H new ATOM 0 HD12 LEU A 29 10.502 10.132 -4.178 1.00 0.00 H new ATOM 0 HD13 LEU A 29 12.155 9.492 -4.344 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.784 7.198 -2.323 1.00 0.00 H new ATOM 0 HD22 LEU A 29 13.204 8.269 -2.350 1.00 0.00 H new ATOM 0 HD23 LEU A 29 12.249 8.096 -0.859 1.00 0.00 H new ATOM 402 N THR A 30 11.264 12.980 0.280 1.00 0.00 N ATOM 403 CA THR A 30 11.429 14.381 0.647 1.00 0.00 C ATOM 404 C THR A 30 11.336 14.569 2.157 1.00 0.00 C ATOM 405 O THR A 30 12.184 15.221 2.764 1.00 0.00 O ATOM 406 CB THR A 30 10.370 15.268 -0.035 1.00 0.00 C ATOM 407 OG1 THR A 30 9.167 15.281 0.741 1.00 0.00 O ATOM 408 CG2 THR A 30 10.068 14.767 -1.440 1.00 0.00 C ATOM 0 H THR A 30 10.294 12.667 0.236 1.00 0.00 H new ATOM 0 HA THR A 30 12.420 14.682 0.307 1.00 0.00 H new ATOM 0 HB THR A 30 10.767 16.281 -0.105 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.500 15.849 0.301 1.00 0.00 H new ATOM 0 HG21 THR A 30 9.318 15.409 -1.902 1.00 0.00 H new ATOM 0 HG22 THR A 30 10.980 14.787 -2.037 1.00 0.00 H new ATOM 0 HG23 THR A 30 9.690 13.746 -1.389 1.00 0.00 H new ATOM 416 N MET A 31 10.300 13.992 2.758 1.00 0.00 N ATOM 417 CA MET A 31 10.099 14.095 4.198 1.00 0.00 C ATOM 418 C MET A 31 11.218 13.387 4.956 1.00 0.00 C ATOM 419 O MET A 31 12.037 14.029 5.613 1.00 0.00 O ATOM 420 CB MET A 31 8.745 13.498 4.589 1.00 0.00 C ATOM 421 CG MET A 31 7.560 14.226 3.978 1.00 0.00 C ATOM 422 SD MET A 31 6.049 14.025 4.941 1.00 0.00 S ATOM 423 CE MET A 31 4.813 14.504 3.736 1.00 0.00 C ATOM 0 H MET A 31 9.588 13.449 2.270 1.00 0.00 H new ATOM 0 HA MET A 31 10.114 15.151 4.467 1.00 0.00 H new ATOM 0 HB2 MET A 31 8.716 12.453 4.282 1.00 0.00 H new ATOM 0 HB3 MET A 31 8.650 13.514 5.675 1.00 0.00 H new ATOM 0 HG2 MET A 31 7.794 15.287 3.894 1.00 0.00 H new ATOM 0 HG3 MET A 31 7.393 13.856 2.966 1.00 0.00 H new ATOM 0 HE1 MET A 31 3.902 13.928 3.900 1.00 0.00 H new ATOM 0 HE2 MET A 31 4.594 15.567 3.842 1.00 0.00 H new ATOM 0 HE3 MET A 31 5.189 14.309 2.732 1.00 0.00 H new ATOM 433 N SER A 32 11.246 12.062 4.860 1.00 0.00 N ATOM 434 CA SER A 32 12.262 11.268 5.540 1.00 0.00 C ATOM 435 C SER A 32 13.663 11.704 5.120 1.00 0.00 C ATOM 436 O SER A 32 13.941 11.941 3.945 1.00 0.00 O ATOM 437 CB SER A 32 12.066 9.781 5.235 1.00 0.00 C ATOM 438 OG SER A 32 12.553 8.975 6.294 1.00 0.00 O ATOM 0 H SER A 32 10.577 11.516 4.318 1.00 0.00 H new ATOM 0 HA SER A 32 12.156 11.429 6.613 1.00 0.00 H new ATOM 0 HB2 SER A 32 11.008 9.576 5.075 1.00 0.00 H new ATOM 0 HB3 SER A 32 12.584 9.525 4.311 1.00 0.00 H new ATOM 0 HG SER A 32 12.415 8.030 6.076 1.00 0.00 H new ATOM 444 N PRO A 33 14.567 11.812 6.105 1.00 0.00 N ATOM 445 CA PRO A 33 15.955 12.219 5.864 1.00 0.00 C ATOM 446 C PRO A 33 16.750 11.154 5.117 1.00 0.00 C ATOM 447 O PRO A 33 17.473 11.457 4.169 1.00 0.00 O ATOM 448 CB PRO A 33 16.517 12.416 7.274 1.00 0.00 C ATOM 449 CG PRO A 33 15.679 11.541 8.141 1.00 0.00 C ATOM 450 CD PRO A 33 14.305 11.544 7.529 1.00 0.00 C ATOM 0 HA PRO A 33 16.016 13.109 5.238 1.00 0.00 H new ATOM 0 HB2 PRO A 33 17.568 12.133 7.324 1.00 0.00 H new ATOM 0 HB3 PRO A 33 16.452 13.459 7.584 1.00 0.00 H new ATOM 0 HG2 PRO A 33 16.085 10.530 8.184 1.00 0.00 H new ATOM 0 HG3 PRO A 33 15.651 11.917 9.164 1.00 0.00 H new ATOM 0 HD2 PRO A 33 13.799 10.589 7.672 1.00 0.00 H new ATOM 0 HD3 PRO A 33 13.669 12.311 7.972 1.00 0.00 H new ATOM 458 N ASN A 34 16.611 9.906 5.551 1.00 0.00 N ATOM 459 CA ASN A 34 17.318 8.795 4.923 1.00 0.00 C ATOM 460 C ASN A 34 16.552 8.282 3.707 1.00 0.00 C ATOM 461 O ASN A 34 15.403 7.850 3.803 1.00 0.00 O ATOM 462 CB ASN A 34 17.522 7.660 5.928 1.00 0.00 C ATOM 463 CG ASN A 34 18.840 7.774 6.669 1.00 0.00 C ATOM 464 OD1 ASN A 34 19.220 8.855 7.119 1.00 0.00 O ATOM 465 ND2 ASN A 34 19.544 6.655 6.800 1.00 0.00 N ATOM 0 H ASN A 34 16.016 9.638 6.335 1.00 0.00 H new ATOM 0 HA ASN A 34 18.291 9.156 4.591 1.00 0.00 H new ATOM 0 HB2 ASN A 34 16.703 7.663 6.647 1.00 0.00 H new ATOM 0 HB3 ASN A 34 17.484 6.704 5.405 1.00 0.00 H new ATOM 0 HD21 ASN A 34 20.439 6.670 7.290 1.00 0.00 H new ATOM 0 HD22 ASN A 34 19.190 5.781 6.411 1.00 0.00 H new ATOM 472 N PRO A 35 17.203 8.328 2.535 1.00 0.00 N ATOM 473 CA PRO A 35 16.604 7.871 1.278 1.00 0.00 C ATOM 474 C PRO A 35 16.433 6.356 1.235 1.00 0.00 C ATOM 475 O PRO A 35 15.450 5.848 0.694 1.00 0.00 O ATOM 476 CB PRO A 35 17.611 8.325 0.219 1.00 0.00 C ATOM 477 CG PRO A 35 18.910 8.410 0.943 1.00 0.00 C ATOM 478 CD PRO A 35 18.575 8.830 2.347 1.00 0.00 C ATOM 0 HA PRO A 35 15.602 8.275 1.134 1.00 0.00 H new ATOM 0 HB2 PRO A 35 17.664 7.616 -0.607 1.00 0.00 H new ATOM 0 HB3 PRO A 35 17.331 9.289 -0.206 1.00 0.00 H new ATOM 0 HG2 PRO A 35 19.425 7.449 0.935 1.00 0.00 H new ATOM 0 HG3 PRO A 35 19.575 9.131 0.468 1.00 0.00 H new ATOM 0 HD2 PRO A 35 19.264 8.396 3.071 1.00 0.00 H new ATOM 0 HD3 PRO A 35 18.627 9.912 2.466 1.00 0.00 H new ATOM 486 N ASP A 36 17.394 5.640 1.808 1.00 0.00 N ATOM 487 CA ASP A 36 17.349 4.183 1.836 1.00 0.00 C ATOM 488 C ASP A 36 16.205 3.692 2.718 1.00 0.00 C ATOM 489 O ASP A 36 15.441 2.810 2.327 1.00 0.00 O ATOM 490 CB ASP A 36 18.678 3.620 2.342 1.00 0.00 C ATOM 491 CG ASP A 36 18.804 2.129 2.099 1.00 0.00 C ATOM 492 OD1 ASP A 36 18.163 1.625 1.153 1.00 0.00 O ATOM 493 OD2 ASP A 36 19.544 1.465 2.855 1.00 0.00 O ATOM 0 H ASP A 36 18.214 6.045 2.260 1.00 0.00 H new ATOM 0 HA ASP A 36 17.178 3.829 0.819 1.00 0.00 H new ATOM 0 HB2 ASP A 36 19.500 4.137 1.847 1.00 0.00 H new ATOM 0 HB3 ASP A 36 18.772 3.821 3.409 1.00 0.00 H new ATOM 498 N ALA A 37 16.094 4.269 3.910 1.00 0.00 N ATOM 499 CA ALA A 37 15.044 3.890 4.847 1.00 0.00 C ATOM 500 C ALA A 37 13.662 4.092 4.234 1.00 0.00 C ATOM 501 O ALA A 37 12.723 3.359 4.542 1.00 0.00 O ATOM 502 CB ALA A 37 15.173 4.689 6.135 1.00 0.00 C ATOM 0 H ALA A 37 16.718 5.001 4.249 1.00 0.00 H new ATOM 0 HA ALA A 37 15.160 2.831 5.076 1.00 0.00 H new ATOM 0 HB1 ALA A 37 14.382 4.396 6.826 1.00 0.00 H new ATOM 0 HB2 ALA A 37 16.144 4.492 6.590 1.00 0.00 H new ATOM 0 HB3 ALA A 37 15.085 5.753 5.914 1.00 0.00 H new ATOM 508 N ALA A 38 13.546 5.090 3.364 1.00 0.00 N ATOM 509 CA ALA A 38 12.279 5.386 2.706 1.00 0.00 C ATOM 510 C ALA A 38 11.749 4.166 1.961 1.00 0.00 C ATOM 511 O ALA A 38 10.539 3.987 1.828 1.00 0.00 O ATOM 512 CB ALA A 38 12.442 6.561 1.753 1.00 0.00 C ATOM 0 H ALA A 38 14.314 5.707 3.099 1.00 0.00 H new ATOM 0 HA ALA A 38 11.552 5.653 3.473 1.00 0.00 H new ATOM 0 HB1 ALA A 38 11.489 6.771 1.268 1.00 0.00 H new ATOM 0 HB2 ALA A 38 12.767 7.439 2.311 1.00 0.00 H new ATOM 0 HB3 ALA A 38 13.187 6.315 0.996 1.00 0.00 H new ATOM 518 N GLU A 39 12.663 3.331 1.477 1.00 0.00 N ATOM 519 CA GLU A 39 12.285 2.129 0.743 1.00 0.00 C ATOM 520 C GLU A 39 11.221 1.341 1.501 1.00 0.00 C ATOM 521 O GLU A 39 10.217 0.921 0.925 1.00 0.00 O ATOM 522 CB GLU A 39 13.512 1.247 0.499 1.00 0.00 C ATOM 523 CG GLU A 39 14.413 1.752 -0.615 1.00 0.00 C ATOM 524 CD GLU A 39 15.376 0.692 -1.112 1.00 0.00 C ATOM 525 OE1 GLU A 39 14.976 -0.490 -1.175 1.00 0.00 O ATOM 526 OE2 GLU A 39 16.529 1.043 -1.438 1.00 0.00 O ATOM 0 H GLU A 39 13.669 3.464 1.580 1.00 0.00 H new ATOM 0 HA GLU A 39 11.870 2.436 -0.217 1.00 0.00 H new ATOM 0 HB2 GLU A 39 14.090 1.181 1.421 1.00 0.00 H new ATOM 0 HB3 GLU A 39 13.181 0.237 0.257 1.00 0.00 H new ATOM 0 HG2 GLU A 39 13.798 2.097 -1.446 1.00 0.00 H new ATOM 0 HG3 GLU A 39 14.979 2.613 -0.258 1.00 0.00 H new ATOM 533 N GLU A 40 11.449 1.143 2.796 1.00 0.00 N ATOM 534 CA GLU A 40 10.511 0.404 3.632 1.00 0.00 C ATOM 535 C GLU A 40 9.157 1.107 3.683 1.00 0.00 C ATOM 536 O GLU A 40 8.112 0.459 3.740 1.00 0.00 O ATOM 537 CB GLU A 40 11.069 0.247 5.048 1.00 0.00 C ATOM 538 CG GLU A 40 12.421 -0.446 5.096 1.00 0.00 C ATOM 539 CD GLU A 40 12.329 -1.926 4.781 1.00 0.00 C ATOM 540 OE1 GLU A 40 12.137 -2.271 3.596 1.00 0.00 O ATOM 541 OE2 GLU A 40 12.449 -2.740 5.720 1.00 0.00 O ATOM 0 H GLU A 40 12.275 1.484 3.288 1.00 0.00 H new ATOM 0 HA GLU A 40 10.373 -0.584 3.192 1.00 0.00 H new ATOM 0 HB2 GLU A 40 11.159 1.232 5.505 1.00 0.00 H new ATOM 0 HB3 GLU A 40 10.358 -0.320 5.649 1.00 0.00 H new ATOM 0 HG2 GLU A 40 13.095 0.032 4.385 1.00 0.00 H new ATOM 0 HG3 GLU A 40 12.857 -0.316 6.086 1.00 0.00 H new ATOM 548 N GLU A 41 9.186 2.436 3.662 1.00 0.00 N ATOM 549 CA GLU A 41 7.961 3.226 3.707 1.00 0.00 C ATOM 550 C GLU A 41 7.271 3.239 2.346 1.00 0.00 C ATOM 551 O GLU A 41 7.927 3.293 1.305 1.00 0.00 O ATOM 552 CB GLU A 41 8.269 4.659 4.149 1.00 0.00 C ATOM 553 CG GLU A 41 8.667 4.773 5.610 1.00 0.00 C ATOM 554 CD GLU A 41 9.457 6.034 5.903 1.00 0.00 C ATOM 555 OE1 GLU A 41 9.808 6.751 4.943 1.00 0.00 O ATOM 556 OE2 GLU A 41 9.723 6.304 7.093 1.00 0.00 O ATOM 0 H GLU A 41 10.043 2.987 3.614 1.00 0.00 H new ATOM 0 HA GLU A 41 7.288 2.766 4.431 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.074 5.056 3.530 1.00 0.00 H new ATOM 0 HB3 GLU A 41 7.392 5.282 3.970 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.770 4.759 6.229 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.261 3.903 5.890 1.00 0.00 H new ATOM 563 N LEU A 42 5.944 3.188 2.362 1.00 0.00 N ATOM 564 CA LEU A 42 5.163 3.193 1.130 1.00 0.00 C ATOM 565 C LEU A 42 4.536 4.562 0.888 1.00 0.00 C ATOM 566 O LEU A 42 3.627 4.990 1.601 1.00 0.00 O ATOM 567 CB LEU A 42 4.072 2.122 1.190 1.00 0.00 C ATOM 568 CG LEU A 42 3.700 1.468 -0.141 1.00 0.00 C ATOM 569 CD1 LEU A 42 2.553 0.487 0.048 1.00 0.00 C ATOM 570 CD2 LEU A 42 3.335 2.526 -1.172 1.00 0.00 C ATOM 0 H LEU A 42 5.386 3.143 3.215 1.00 0.00 H new ATOM 0 HA LEU A 42 5.836 2.971 0.302 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.395 1.341 1.878 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.174 2.570 1.615 1.00 0.00 H new ATOM 0 HG LEU A 42 4.566 0.916 -0.507 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.302 0.032 -0.910 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.851 -0.290 0.752 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.683 1.015 0.437 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.073 2.042 -2.113 1.00 0.00 H new ATOM 0 HD22 LEU A 42 2.485 3.106 -0.813 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.186 3.189 -1.330 1.00 0.00 H new ATOM 582 N PRO A 43 5.028 5.265 -0.142 1.00 0.00 N ATOM 583 CA PRO A 43 4.528 6.595 -0.504 1.00 0.00 C ATOM 584 C PRO A 43 3.118 6.547 -1.083 1.00 0.00 C ATOM 585 O PRO A 43 2.707 5.538 -1.656 1.00 0.00 O ATOM 586 CB PRO A 43 5.525 7.073 -1.562 1.00 0.00 C ATOM 587 CG PRO A 43 6.081 5.823 -2.151 1.00 0.00 C ATOM 588 CD PRO A 43 6.110 4.817 -1.034 1.00 0.00 C ATOM 0 HA PRO A 43 4.457 7.253 0.362 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.035 7.684 -2.320 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.310 7.685 -1.118 1.00 0.00 H new ATOM 0 HG2 PRO A 43 5.462 5.472 -2.977 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.081 5.991 -2.551 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.936 3.805 -1.400 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.074 4.810 -0.525 1.00 0.00 H new ATOM 596 N PHE A 44 2.383 7.643 -0.931 1.00 0.00 N ATOM 597 CA PHE A 44 1.019 7.725 -1.439 1.00 0.00 C ATOM 598 C PHE A 44 0.491 9.154 -1.352 1.00 0.00 C ATOM 599 O PHE A 44 0.952 9.950 -0.535 1.00 0.00 O ATOM 600 CB PHE A 44 0.102 6.783 -0.655 1.00 0.00 C ATOM 601 CG PHE A 44 0.233 6.922 0.835 1.00 0.00 C ATOM 602 CD1 PHE A 44 -0.341 7.995 1.497 1.00 0.00 C ATOM 603 CD2 PHE A 44 0.929 5.978 1.573 1.00 0.00 C ATOM 604 CE1 PHE A 44 -0.221 8.126 2.867 1.00 0.00 C ATOM 605 CE2 PHE A 44 1.051 6.103 2.945 1.00 0.00 C ATOM 606 CZ PHE A 44 0.474 7.178 3.592 1.00 0.00 C ATOM 0 H PHE A 44 2.709 8.487 -0.460 1.00 0.00 H new ATOM 0 HA PHE A 44 1.030 7.423 -2.486 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -0.932 6.975 -0.940 1.00 0.00 H new ATOM 0 HB3 PHE A 44 0.325 5.754 -0.937 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -0.889 8.738 0.936 1.00 0.00 H new ATOM 0 HD2 PHE A 44 1.381 5.135 1.071 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -0.670 8.969 3.371 1.00 0.00 H new ATOM 0 HE2 PHE A 44 1.597 5.361 3.509 1.00 0.00 H new ATOM 0 HZ PHE A 44 0.566 7.277 4.663 1.00 0.00 H new ATOM 616 N LYS A 45 -0.479 9.473 -2.203 1.00 0.00 N ATOM 617 CA LYS A 45 -1.071 10.805 -2.224 1.00 0.00 C ATOM 618 C LYS A 45 -2.454 10.796 -1.580 1.00 0.00 C ATOM 619 O LYS A 45 -3.124 9.765 -1.544 1.00 0.00 O ATOM 620 CB LYS A 45 -1.171 11.318 -3.663 1.00 0.00 C ATOM 621 CG LYS A 45 0.171 11.419 -4.367 1.00 0.00 C ATOM 622 CD LYS A 45 0.904 12.696 -3.989 1.00 0.00 C ATOM 623 CE LYS A 45 2.373 12.630 -4.377 1.00 0.00 C ATOM 624 NZ LYS A 45 3.049 13.947 -4.214 1.00 0.00 N ATOM 0 H LYS A 45 -0.872 8.827 -2.887 1.00 0.00 H new ATOM 0 HA LYS A 45 -0.426 11.471 -1.650 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.821 10.654 -4.232 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -1.644 12.300 -3.658 1.00 0.00 H new ATOM 0 HG2 LYS A 45 0.785 10.556 -4.108 1.00 0.00 H new ATOM 0 HG3 LYS A 45 0.020 11.391 -5.446 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.434 13.547 -4.483 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.817 12.863 -2.915 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.878 11.884 -3.763 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.461 12.302 -5.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.048 13.861 -4.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 2.584 14.653 -4.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.988 14.248 -3.220 1.00 0.00 H new ATOM 638 N GLU A 46 -2.873 11.951 -1.073 1.00 0.00 N ATOM 639 CA GLU A 46 -4.176 12.075 -0.431 1.00 0.00 C ATOM 640 C GLU A 46 -5.288 11.589 -1.357 1.00 0.00 C ATOM 641 O GLU A 46 -5.262 11.841 -2.561 1.00 0.00 O ATOM 642 CB GLU A 46 -4.434 13.527 -0.025 1.00 0.00 C ATOM 643 CG GLU A 46 -5.719 13.720 0.763 1.00 0.00 C ATOM 644 CD GLU A 46 -6.072 15.183 0.954 1.00 0.00 C ATOM 645 OE1 GLU A 46 -5.153 15.985 1.220 1.00 0.00 O ATOM 646 OE2 GLU A 46 -7.267 15.524 0.837 1.00 0.00 O ATOM 0 H GLU A 46 -2.329 12.814 -1.094 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.172 11.451 0.463 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -3.595 13.883 0.572 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -4.472 14.145 -0.922 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -6.537 13.217 0.246 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -5.618 13.244 1.738 1.00 0.00 H new ATOM 653 N GLY A 47 -6.263 10.890 -0.785 1.00 0.00 N ATOM 654 CA GLY A 47 -7.370 10.379 -1.572 1.00 0.00 C ATOM 655 C GLY A 47 -7.055 9.042 -2.215 1.00 0.00 C ATOM 656 O GLY A 47 -7.917 8.434 -2.850 1.00 0.00 O ATOM 0 H GLY A 47 -6.306 10.668 0.210 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -8.248 10.274 -0.934 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -7.624 11.101 -2.348 1.00 0.00 H new ATOM 660 N GLN A 48 -5.818 8.585 -2.051 1.00 0.00 N ATOM 661 CA GLN A 48 -5.392 7.313 -2.623 1.00 0.00 C ATOM 662 C GLN A 48 -5.865 6.145 -1.763 1.00 0.00 C ATOM 663 O GLN A 48 -6.135 6.307 -0.573 1.00 0.00 O ATOM 664 CB GLN A 48 -3.870 7.276 -2.762 1.00 0.00 C ATOM 665 CG GLN A 48 -3.342 5.969 -3.329 1.00 0.00 C ATOM 666 CD GLN A 48 -1.828 5.894 -3.313 1.00 0.00 C ATOM 667 OE1 GLN A 48 -1.291 4.904 -2.610 1.00 0.00 O flip ATOM 668 NE2 GLN A 48 -1.148 6.718 -3.925 1.00 0.00 N flip ATOM 0 H GLN A 48 -5.094 9.076 -1.527 1.00 0.00 H new ATOM 0 HA GLN A 48 -5.842 7.219 -3.611 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -3.552 8.096 -3.406 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -3.420 7.446 -1.784 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -3.749 5.137 -2.754 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -3.697 5.852 -4.353 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -1.603 7.463 -4.453 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -0.130 6.656 -3.904 1.00 0.00 H new ATOM 677 N ILE A 49 -5.962 4.969 -2.374 1.00 0.00 N ATOM 678 CA ILE A 49 -6.401 3.774 -1.664 1.00 0.00 C ATOM 679 C ILE A 49 -5.240 2.812 -1.437 1.00 0.00 C ATOM 680 O ILE A 49 -4.513 2.469 -2.370 1.00 0.00 O ATOM 681 CB ILE A 49 -7.517 3.041 -2.432 1.00 0.00 C ATOM 682 CG1 ILE A 49 -8.657 4.006 -2.763 1.00 0.00 C ATOM 683 CG2 ILE A 49 -8.033 1.862 -1.620 1.00 0.00 C ATOM 684 CD1 ILE A 49 -9.654 4.173 -1.637 1.00 0.00 C ATOM 0 H ILE A 49 -5.743 4.818 -3.359 1.00 0.00 H new ATOM 0 HA ILE A 49 -6.790 4.104 -0.701 1.00 0.00 H new ATOM 0 HB ILE A 49 -7.105 2.661 -3.367 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -8.237 4.980 -3.013 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -9.180 3.648 -3.650 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -8.821 1.354 -2.176 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -7.216 1.166 -1.430 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -8.432 2.220 -0.671 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -10.434 4.871 -1.942 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -10.102 3.208 -1.402 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -9.145 4.561 -0.755 1.00 0.00 H new ATOM 696 N ILE A 50 -5.072 2.379 -0.192 1.00 0.00 N ATOM 697 CA ILE A 50 -4.001 1.454 0.158 1.00 0.00 C ATOM 698 C ILE A 50 -4.562 0.148 0.710 1.00 0.00 C ATOM 699 O ILE A 50 -5.459 0.151 1.553 1.00 0.00 O ATOM 700 CB ILE A 50 -3.044 2.068 1.196 1.00 0.00 C ATOM 701 CG1 ILE A 50 -2.489 3.400 0.685 1.00 0.00 C ATOM 702 CG2 ILE A 50 -1.911 1.102 1.508 1.00 0.00 C ATOM 703 CD1 ILE A 50 -1.920 4.276 1.779 1.00 0.00 C ATOM 0 H ILE A 50 -5.664 2.654 0.592 1.00 0.00 H new ATOM 0 HA ILE A 50 -3.447 1.250 -0.759 1.00 0.00 H new ATOM 0 HB ILE A 50 -3.600 2.255 2.115 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -1.711 3.202 -0.052 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -3.283 3.943 0.172 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -1.243 1.550 2.243 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -2.323 0.176 1.909 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -1.355 0.887 0.596 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -1.545 5.203 1.345 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -2.700 4.505 2.505 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.104 3.752 2.277 1.00 0.00 H new ATOM 715 N LYS A 51 -4.025 -0.969 0.230 1.00 0.00 N ATOM 716 CA LYS A 51 -4.468 -2.284 0.676 1.00 0.00 C ATOM 717 C LYS A 51 -3.684 -2.734 1.905 1.00 0.00 C ATOM 718 O LYS A 51 -2.568 -3.241 1.790 1.00 0.00 O ATOM 719 CB LYS A 51 -4.306 -3.309 -0.449 1.00 0.00 C ATOM 720 CG LYS A 51 -5.489 -3.361 -1.400 1.00 0.00 C ATOM 721 CD LYS A 51 -5.418 -4.573 -2.313 1.00 0.00 C ATOM 722 CE LYS A 51 -6.787 -4.931 -2.872 1.00 0.00 C ATOM 723 NZ LYS A 51 -7.526 -5.861 -1.974 1.00 0.00 N ATOM 0 H LYS A 51 -3.282 -0.989 -0.468 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.522 -2.213 0.945 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.405 -3.074 -1.016 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.159 -4.296 -0.011 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.416 -3.390 -0.828 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.514 -2.452 -2.001 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -4.730 -4.372 -3.134 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -5.016 -5.423 -1.761 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -7.371 -4.022 -3.013 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -6.670 -5.390 -3.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -8.336 -6.266 -2.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -6.891 -6.626 -1.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -7.867 -5.341 -1.141 1.00 0.00 H new ATOM 737 N VAL A 52 -4.276 -2.547 3.080 1.00 0.00 N ATOM 738 CA VAL A 52 -3.634 -2.937 4.330 1.00 0.00 C ATOM 739 C VAL A 52 -3.774 -4.434 4.577 1.00 0.00 C ATOM 740 O VAL A 52 -4.848 -5.007 4.391 1.00 0.00 O ATOM 741 CB VAL A 52 -4.229 -2.173 5.528 1.00 0.00 C ATOM 742 CG1 VAL A 52 -3.800 -2.816 6.838 1.00 0.00 C ATOM 743 CG2 VAL A 52 -3.816 -0.709 5.484 1.00 0.00 C ATOM 0 H VAL A 52 -5.199 -2.128 3.193 1.00 0.00 H new ATOM 0 HA VAL A 52 -2.578 -2.685 4.235 1.00 0.00 H new ATOM 0 HB VAL A 52 -5.316 -2.223 5.465 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -4.230 -2.263 7.673 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -4.149 -3.848 6.868 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.713 -2.799 6.913 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -4.245 -0.184 6.338 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -2.729 -0.636 5.522 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -4.178 -0.257 4.561 1.00 0.00 H new ATOM 753 N TYR A 53 -2.682 -5.064 4.997 1.00 0.00 N ATOM 754 CA TYR A 53 -2.682 -6.496 5.267 1.00 0.00 C ATOM 755 C TYR A 53 -2.316 -6.776 6.722 1.00 0.00 C ATOM 756 O TYR A 53 -1.329 -6.254 7.237 1.00 0.00 O ATOM 757 CB TYR A 53 -1.701 -7.212 4.337 1.00 0.00 C ATOM 758 CG TYR A 53 -2.213 -7.370 2.923 1.00 0.00 C ATOM 759 CD1 TYR A 53 -3.436 -7.979 2.670 1.00 0.00 C ATOM 760 CD2 TYR A 53 -1.475 -6.908 1.840 1.00 0.00 C ATOM 761 CE1 TYR A 53 -3.907 -8.126 1.379 1.00 0.00 C ATOM 762 CE2 TYR A 53 -1.939 -7.049 0.547 1.00 0.00 C ATOM 763 CZ TYR A 53 -3.155 -7.659 0.322 1.00 0.00 C ATOM 764 OH TYR A 53 -3.622 -7.802 -0.965 1.00 0.00 O ATOM 0 H TYR A 53 -1.786 -4.605 5.158 1.00 0.00 H new ATOM 0 HA TYR A 53 -3.688 -6.874 5.084 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.763 -6.657 4.315 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -1.479 -8.197 4.746 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -4.029 -8.344 3.496 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -0.522 -6.430 2.013 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -4.859 -8.604 1.199 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -1.353 -6.684 -0.283 1.00 0.00 H new ATOM 0 HH TYR A 53 -2.974 -7.420 -1.593 1.00 0.00 H new ATOM 774 N GLY A 54 -3.121 -7.606 7.379 1.00 0.00 N ATOM 775 CA GLY A 54 -2.867 -7.942 8.767 1.00 0.00 C ATOM 776 C GLY A 54 -2.813 -6.718 9.660 1.00 0.00 C ATOM 777 O GLY A 54 -3.151 -5.614 9.232 1.00 0.00 O ATOM 0 H GLY A 54 -3.944 -8.051 6.974 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -3.648 -8.614 9.124 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -1.923 -8.483 8.840 1.00 0.00 H new ATOM 781 N ASP A 55 -2.389 -6.913 10.903 1.00 0.00 N ATOM 782 CA ASP A 55 -2.292 -5.816 11.859 1.00 0.00 C ATOM 783 C ASP A 55 -0.998 -5.034 11.660 1.00 0.00 C ATOM 784 O ASP A 55 -0.209 -5.335 10.764 1.00 0.00 O ATOM 785 CB ASP A 55 -2.364 -6.350 13.290 1.00 0.00 C ATOM 786 CG ASP A 55 -3.784 -6.663 13.720 1.00 0.00 C ATOM 787 OD1 ASP A 55 -4.497 -7.351 12.960 1.00 0.00 O ATOM 788 OD2 ASP A 55 -4.182 -6.221 14.818 1.00 0.00 O ATOM 0 H ASP A 55 -2.107 -7.821 11.273 1.00 0.00 H new ATOM 0 HA ASP A 55 -3.132 -5.143 11.688 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -1.756 -7.251 13.369 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -1.935 -5.615 13.971 1.00 0.00 H new ATOM 793 N LYS A 56 -0.785 -4.027 12.500 1.00 0.00 N ATOM 794 CA LYS A 56 0.413 -3.200 12.418 1.00 0.00 C ATOM 795 C LYS A 56 1.435 -3.617 13.471 1.00 0.00 C ATOM 796 O LYS A 56 1.075 -4.128 14.531 1.00 0.00 O ATOM 797 CB LYS A 56 0.053 -1.724 12.598 1.00 0.00 C ATOM 798 CG LYS A 56 -1.078 -1.490 13.584 1.00 0.00 C ATOM 799 CD LYS A 56 -1.387 -0.010 13.737 1.00 0.00 C ATOM 800 CE LYS A 56 -2.358 0.242 14.880 1.00 0.00 C ATOM 801 NZ LYS A 56 -1.818 -0.239 16.182 1.00 0.00 N ATOM 0 H LYS A 56 -1.428 -3.764 13.247 1.00 0.00 H new ATOM 0 HA LYS A 56 0.855 -3.342 11.432 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.936 -1.182 12.936 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.227 -1.306 11.631 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -1.971 -2.016 13.246 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -0.809 -1.909 14.554 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -0.463 0.539 13.916 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -1.810 0.372 12.808 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -2.571 1.309 14.947 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -3.303 -0.259 14.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -2.320 0.233 16.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -1.953 -1.268 16.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -0.803 -0.018 16.240 1.00 0.00 H new ATOM 815 N ASP A 57 2.710 -3.395 13.171 1.00 0.00 N ATOM 816 CA ASP A 57 3.784 -3.746 14.093 1.00 0.00 C ATOM 817 C ASP A 57 3.802 -2.801 15.291 1.00 0.00 C ATOM 818 O ASP A 57 2.947 -1.925 15.416 1.00 0.00 O ATOM 819 CB ASP A 57 5.135 -3.706 13.376 1.00 0.00 C ATOM 820 CG ASP A 57 5.063 -4.278 11.974 1.00 0.00 C ATOM 821 OD1 ASP A 57 4.503 -5.383 11.812 1.00 0.00 O ATOM 822 OD2 ASP A 57 5.565 -3.621 11.039 1.00 0.00 O ATOM 0 H ASP A 57 3.025 -2.974 12.297 1.00 0.00 H new ATOM 0 HA ASP A 57 3.603 -4.759 14.454 1.00 0.00 H new ATOM 0 HB2 ASP A 57 5.487 -2.676 13.327 1.00 0.00 H new ATOM 0 HB3 ASP A 57 5.868 -4.266 13.957 1.00 0.00 H new ATOM 827 N ALA A 58 4.782 -2.986 16.169 1.00 0.00 N ATOM 828 CA ALA A 58 4.912 -2.150 17.356 1.00 0.00 C ATOM 829 C ALA A 58 4.935 -0.671 16.986 1.00 0.00 C ATOM 830 O ALA A 58 4.212 0.137 17.571 1.00 0.00 O ATOM 831 CB ALA A 58 6.168 -2.522 18.129 1.00 0.00 C ATOM 0 H ALA A 58 5.498 -3.707 16.081 1.00 0.00 H new ATOM 0 HA ALA A 58 4.043 -2.326 17.990 1.00 0.00 H new ATOM 0 HB1 ALA A 58 6.252 -1.890 19.013 1.00 0.00 H new ATOM 0 HB2 ALA A 58 6.111 -3.567 18.435 1.00 0.00 H new ATOM 0 HB3 ALA A 58 7.042 -2.377 17.494 1.00 0.00 H new ATOM 837 N ASP A 59 5.769 -0.322 16.012 1.00 0.00 N ATOM 838 CA ASP A 59 5.886 1.060 15.564 1.00 0.00 C ATOM 839 C ASP A 59 4.514 1.645 15.242 1.00 0.00 C ATOM 840 O ASP A 59 4.252 2.819 15.501 1.00 0.00 O ATOM 841 CB ASP A 59 6.791 1.145 14.334 1.00 0.00 C ATOM 842 CG ASP A 59 7.978 0.206 14.423 1.00 0.00 C ATOM 843 OD1 ASP A 59 8.323 -0.210 15.549 1.00 0.00 O ATOM 844 OD2 ASP A 59 8.561 -0.115 13.366 1.00 0.00 O ATOM 0 H ASP A 59 6.374 -0.978 15.518 1.00 0.00 H new ATOM 0 HA ASP A 59 6.329 1.642 16.373 1.00 0.00 H new ATOM 0 HB2 ASP A 59 6.210 0.909 13.442 1.00 0.00 H new ATOM 0 HB3 ASP A 59 7.149 2.168 14.220 1.00 0.00 H new ATOM 849 N GLY A 60 3.642 0.817 14.674 1.00 0.00 N ATOM 850 CA GLY A 60 2.308 1.270 14.324 1.00 0.00 C ATOM 851 C GLY A 60 2.166 1.570 12.845 1.00 0.00 C ATOM 852 O GLY A 60 1.526 2.548 12.461 1.00 0.00 O ATOM 0 H GLY A 60 3.836 -0.159 14.450 1.00 0.00 H new ATOM 0 HA2 GLY A 60 1.583 0.507 14.608 1.00 0.00 H new ATOM 0 HA3 GLY A 60 2.070 2.166 14.898 1.00 0.00 H new ATOM 856 N PHE A 61 2.767 0.727 12.012 1.00 0.00 N ATOM 857 CA PHE A 61 2.707 0.907 10.566 1.00 0.00 C ATOM 858 C PHE A 61 1.833 -0.163 9.920 1.00 0.00 C ATOM 859 O PHE A 61 1.875 -1.331 10.308 1.00 0.00 O ATOM 860 CB PHE A 61 4.115 0.863 9.967 1.00 0.00 C ATOM 861 CG PHE A 61 4.778 2.209 9.894 1.00 0.00 C ATOM 862 CD1 PHE A 61 4.577 3.037 8.802 1.00 0.00 C ATOM 863 CD2 PHE A 61 5.601 2.646 10.919 1.00 0.00 C ATOM 864 CE1 PHE A 61 5.186 4.275 8.732 1.00 0.00 C ATOM 865 CE2 PHE A 61 6.213 3.884 10.855 1.00 0.00 C ATOM 866 CZ PHE A 61 6.005 4.700 9.760 1.00 0.00 C ATOM 0 H PHE A 61 3.301 -0.088 12.314 1.00 0.00 H new ATOM 0 HA PHE A 61 2.264 1.882 10.364 1.00 0.00 H new ATOM 0 HB2 PHE A 61 4.734 0.194 10.564 1.00 0.00 H new ATOM 0 HB3 PHE A 61 4.062 0.438 8.965 1.00 0.00 H new ATOM 0 HD1 PHE A 61 3.937 2.711 7.996 1.00 0.00 H new ATOM 0 HD2 PHE A 61 5.766 2.012 11.778 1.00 0.00 H new ATOM 0 HE1 PHE A 61 5.022 4.910 7.874 1.00 0.00 H new ATOM 0 HE2 PHE A 61 6.853 4.213 11.660 1.00 0.00 H new ATOM 0 HZ PHE A 61 6.481 5.668 9.708 1.00 0.00 H new ATOM 876 N TYR A 62 1.042 0.243 8.934 1.00 0.00 N ATOM 877 CA TYR A 62 0.155 -0.679 8.235 1.00 0.00 C ATOM 878 C TYR A 62 0.752 -1.099 6.895 1.00 0.00 C ATOM 879 O TYR A 62 0.564 -0.426 5.882 1.00 0.00 O ATOM 880 CB TYR A 62 -1.215 -0.036 8.017 1.00 0.00 C ATOM 881 CG TYR A 62 -2.108 -0.084 9.236 1.00 0.00 C ATOM 882 CD1 TYR A 62 -2.252 -1.254 9.971 1.00 0.00 C ATOM 883 CD2 TYR A 62 -2.806 1.043 9.654 1.00 0.00 C ATOM 884 CE1 TYR A 62 -3.067 -1.302 11.085 1.00 0.00 C ATOM 885 CE2 TYR A 62 -3.622 1.004 10.768 1.00 0.00 C ATOM 886 CZ TYR A 62 -3.750 -0.171 11.480 1.00 0.00 C ATOM 887 OH TYR A 62 -4.562 -0.214 12.590 1.00 0.00 O ATOM 0 H TYR A 62 0.997 1.206 8.600 1.00 0.00 H new ATOM 0 HA TYR A 62 0.036 -1.568 8.854 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -1.076 1.003 7.720 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -1.716 -0.540 7.190 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -1.717 -2.141 9.666 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -2.709 1.964 9.099 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -3.169 -2.221 11.644 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -4.157 1.889 11.080 1.00 0.00 H new ATOM 0 HH TYR A 62 -4.969 0.666 12.732 1.00 0.00 H new ATOM 897 N ARG A 63 1.471 -2.216 6.899 1.00 0.00 N ATOM 898 CA ARG A 63 2.097 -2.727 5.685 1.00 0.00 C ATOM 899 C ARG A 63 1.044 -3.074 4.636 1.00 0.00 C ATOM 900 O ARG A 63 0.494 -4.174 4.635 1.00 0.00 O ATOM 901 CB ARG A 63 2.943 -3.962 6.002 1.00 0.00 C ATOM 902 CG ARG A 63 4.096 -4.174 5.035 1.00 0.00 C ATOM 903 CD ARG A 63 4.808 -5.492 5.299 1.00 0.00 C ATOM 904 NE ARG A 63 5.759 -5.389 6.402 1.00 0.00 N ATOM 905 CZ ARG A 63 6.704 -6.290 6.645 1.00 0.00 C ATOM 906 NH1 ARG A 63 6.823 -7.356 5.865 1.00 0.00 N ATOM 907 NH2 ARG A 63 7.532 -6.126 7.668 1.00 0.00 N ATOM 0 H ARG A 63 1.635 -2.785 7.729 1.00 0.00 H new ATOM 0 HA ARG A 63 2.743 -1.947 5.283 1.00 0.00 H new ATOM 0 HB2 ARG A 63 3.340 -3.870 7.013 1.00 0.00 H new ATOM 0 HB3 ARG A 63 2.302 -4.844 5.990 1.00 0.00 H new ATOM 0 HG2 ARG A 63 3.721 -4.160 4.011 1.00 0.00 H new ATOM 0 HG3 ARG A 63 4.805 -3.351 5.126 1.00 0.00 H new ATOM 0 HD2 ARG A 63 4.071 -6.263 5.526 1.00 0.00 H new ATOM 0 HD3 ARG A 63 5.332 -5.808 4.397 1.00 0.00 H new ATOM 0 HE ARG A 63 5.694 -4.580 7.020 1.00 0.00 H new ATOM 0 HH11 ARG A 63 6.188 -7.485 5.077 1.00 0.00 H new ATOM 0 HH12 ARG A 63 7.549 -8.047 6.053 1.00 0.00 H new ATOM 0 HH21 ARG A 63 7.444 -5.307 8.269 1.00 0.00 H new ATOM 0 HH22 ARG A 63 8.257 -6.819 7.853 1.00 0.00 H new ATOM 921 N GLY A 64 0.769 -2.127 3.745 1.00 0.00 N ATOM 922 CA GLY A 64 -0.216 -2.351 2.704 1.00 0.00 C ATOM 923 C GLY A 64 0.366 -2.202 1.312 1.00 0.00 C ATOM 924 O GLY A 64 1.516 -1.795 1.155 1.00 0.00 O ATOM 0 H GLY A 64 1.211 -1.208 3.726 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -0.635 -3.351 2.814 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -1.038 -1.646 2.828 1.00 0.00 H new ATOM 928 N GLU A 65 -0.430 -2.536 0.301 1.00 0.00 N ATOM 929 CA GLU A 65 0.016 -2.439 -1.084 1.00 0.00 C ATOM 930 C GLU A 65 -0.783 -1.381 -1.840 1.00 0.00 C ATOM 931 O GLU A 65 -1.980 -1.206 -1.608 1.00 0.00 O ATOM 932 CB GLU A 65 -0.122 -3.794 -1.783 1.00 0.00 C ATOM 933 CG GLU A 65 0.259 -3.761 -3.254 1.00 0.00 C ATOM 934 CD GLU A 65 -0.262 -4.963 -4.018 1.00 0.00 C ATOM 935 OE1 GLU A 65 -1.465 -4.976 -4.353 1.00 0.00 O ATOM 936 OE2 GLU A 65 0.533 -5.890 -4.280 1.00 0.00 O ATOM 0 H GLU A 65 -1.385 -2.875 0.415 1.00 0.00 H new ATOM 0 HA GLU A 65 1.065 -2.144 -1.082 1.00 0.00 H new ATOM 0 HB2 GLU A 65 0.505 -4.524 -1.270 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.152 -4.138 -1.691 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -0.132 -2.850 -3.707 1.00 0.00 H new ATOM 0 HG3 GLU A 65 1.345 -3.721 -3.344 1.00 0.00 H new ATOM 943 N THR A 66 -0.112 -0.677 -2.747 1.00 0.00 N ATOM 944 CA THR A 66 -0.757 0.365 -3.536 1.00 0.00 C ATOM 945 C THR A 66 0.084 0.732 -4.753 1.00 0.00 C ATOM 946 O THR A 66 1.314 0.695 -4.704 1.00 0.00 O ATOM 947 CB THR A 66 -1.006 1.632 -2.697 1.00 0.00 C ATOM 948 OG1 THR A 66 -1.737 2.593 -3.466 1.00 0.00 O ATOM 949 CG2 THR A 66 0.309 2.240 -2.232 1.00 0.00 C ATOM 0 H THR A 66 0.878 -0.810 -2.953 1.00 0.00 H new ATOM 0 HA THR A 66 -1.715 -0.036 -3.867 1.00 0.00 H new ATOM 0 HB THR A 66 -1.588 1.352 -1.819 1.00 0.00 H new ATOM 0 HG1 THR A 66 -1.394 3.492 -3.278 1.00 0.00 H new ATOM 0 HG21 THR A 66 0.108 3.134 -1.641 1.00 0.00 H new ATOM 0 HG22 THR A 66 0.849 1.516 -1.622 1.00 0.00 H new ATOM 0 HG23 THR A 66 0.913 2.507 -3.099 1.00 0.00 H new ATOM 957 N CYS A 67 -0.586 1.087 -5.844 1.00 0.00 N ATOM 958 CA CYS A 67 0.100 1.462 -7.075 1.00 0.00 C ATOM 959 C CYS A 67 1.146 0.418 -7.454 1.00 0.00 C ATOM 960 O CYS A 67 2.142 0.730 -8.105 1.00 0.00 O ATOM 961 CB CYS A 67 0.763 2.831 -6.917 1.00 0.00 C ATOM 962 SG CYS A 67 -0.314 4.224 -7.325 1.00 0.00 S ATOM 0 H CYS A 67 -1.604 1.123 -5.901 1.00 0.00 H new ATOM 0 HA CYS A 67 -0.641 1.515 -7.873 1.00 0.00 H new ATOM 0 HB2 CYS A 67 1.106 2.940 -5.888 1.00 0.00 H new ATOM 0 HB3 CYS A 67 1.647 2.870 -7.554 1.00 0.00 H new ATOM 0 HG CYS A 67 0.335 5.338 -7.158 1.00 0.00 H new ATOM 968 N ALA A 68 0.912 -0.823 -7.040 1.00 0.00 N ATOM 969 CA ALA A 68 1.833 -1.914 -7.336 1.00 0.00 C ATOM 970 C ALA A 68 3.081 -1.830 -6.464 1.00 0.00 C ATOM 971 O ALA A 68 4.158 -2.277 -6.861 1.00 0.00 O ATOM 972 CB ALA A 68 2.214 -1.897 -8.809 1.00 0.00 C ATOM 0 H ALA A 68 0.092 -1.098 -6.499 1.00 0.00 H new ATOM 0 HA ALA A 68 1.328 -2.854 -7.113 1.00 0.00 H new ATOM 0 HB1 ALA A 68 2.902 -2.717 -9.016 1.00 0.00 H new ATOM 0 HB2 ALA A 68 1.317 -2.013 -9.418 1.00 0.00 H new ATOM 0 HB3 ALA A 68 2.696 -0.949 -9.049 1.00 0.00 H new ATOM 978 N ARG A 69 2.930 -1.255 -5.276 1.00 0.00 N ATOM 979 CA ARG A 69 4.046 -1.111 -4.349 1.00 0.00 C ATOM 980 C ARG A 69 3.739 -1.793 -3.019 1.00 0.00 C ATOM 981 O ARG A 69 2.580 -2.051 -2.694 1.00 0.00 O ATOM 982 CB ARG A 69 4.355 0.369 -4.116 1.00 0.00 C ATOM 983 CG ARG A 69 5.371 0.940 -5.092 1.00 0.00 C ATOM 984 CD ARG A 69 5.130 2.420 -5.343 1.00 0.00 C ATOM 985 NE ARG A 69 6.191 3.018 -6.150 1.00 0.00 N ATOM 986 CZ ARG A 69 6.314 4.325 -6.350 1.00 0.00 C ATOM 987 NH1 ARG A 69 5.447 5.168 -5.804 1.00 0.00 N ATOM 988 NH2 ARG A 69 7.306 4.793 -7.096 1.00 0.00 N ATOM 0 H ARG A 69 2.045 -0.881 -4.932 1.00 0.00 H new ATOM 0 HA ARG A 69 4.918 -1.592 -4.792 1.00 0.00 H new ATOM 0 HB2 ARG A 69 3.430 0.941 -4.191 1.00 0.00 H new ATOM 0 HB3 ARG A 69 4.728 0.498 -3.100 1.00 0.00 H new ATOM 0 HG2 ARG A 69 6.377 0.796 -4.698 1.00 0.00 H new ATOM 0 HG3 ARG A 69 5.317 0.396 -6.035 1.00 0.00 H new ATOM 0 HD2 ARG A 69 4.173 2.551 -5.848 1.00 0.00 H new ATOM 0 HD3 ARG A 69 5.061 2.943 -4.389 1.00 0.00 H new ATOM 0 HE ARG A 69 6.875 2.398 -6.584 1.00 0.00 H new ATOM 0 HH11 ARG A 69 4.683 4.813 -5.229 1.00 0.00 H new ATOM 0 HH12 ARG A 69 5.544 6.171 -5.959 1.00 0.00 H new ATOM 0 HH21 ARG A 69 7.975 4.149 -7.517 1.00 0.00 H new ATOM 0 HH22 ARG A 69 7.399 5.797 -7.249 1.00 0.00 H new ATOM 1002 N LEU A 70 4.786 -2.084 -2.254 1.00 0.00 N ATOM 1003 CA LEU A 70 4.630 -2.737 -0.959 1.00 0.00 C ATOM 1004 C LEU A 70 5.545 -2.105 0.084 1.00 0.00 C ATOM 1005 O LEU A 70 6.757 -2.313 0.069 1.00 0.00 O ATOM 1006 CB LEU A 70 4.931 -4.232 -1.080 1.00 0.00 C ATOM 1007 CG LEU A 70 4.180 -5.149 -0.114 1.00 0.00 C ATOM 1008 CD1 LEU A 70 2.716 -4.745 -0.025 1.00 0.00 C ATOM 1009 CD2 LEU A 70 4.309 -6.601 -0.548 1.00 0.00 C ATOM 0 H LEU A 70 5.752 -1.878 -2.508 1.00 0.00 H new ATOM 0 HA LEU A 70 3.597 -2.606 -0.636 1.00 0.00 H new ATOM 0 HB2 LEU A 70 4.704 -4.547 -2.099 1.00 0.00 H new ATOM 0 HB3 LEU A 70 6.001 -4.380 -0.932 1.00 0.00 H new ATOM 0 HG LEU A 70 4.625 -5.046 0.876 1.00 0.00 H new ATOM 0 HD11 LEU A 70 2.197 -5.408 0.667 1.00 0.00 H new ATOM 0 HD12 LEU A 70 2.643 -3.718 0.333 1.00 0.00 H new ATOM 0 HD13 LEU A 70 2.258 -4.819 -1.011 1.00 0.00 H new ATOM 0 HD21 LEU A 70 3.768 -7.239 0.151 1.00 0.00 H new ATOM 0 HD22 LEU A 70 3.890 -6.721 -1.547 1.00 0.00 H new ATOM 0 HD23 LEU A 70 5.361 -6.885 -0.559 1.00 0.00 H new ATOM 1021 N GLY A 71 4.955 -1.332 0.991 1.00 0.00 N ATOM 1022 CA GLY A 71 5.733 -0.683 2.031 1.00 0.00 C ATOM 1023 C GLY A 71 4.930 -0.452 3.296 1.00 0.00 C ATOM 1024 O GLY A 71 3.874 -1.056 3.489 1.00 0.00 O ATOM 0 H GLY A 71 3.953 -1.144 1.024 1.00 0.00 H new ATOM 0 HA2 GLY A 71 6.604 -1.295 2.264 1.00 0.00 H new ATOM 0 HA3 GLY A 71 6.104 0.272 1.660 1.00 0.00 H new ATOM 1028 N LEU A 72 5.432 0.421 4.162 1.00 0.00 N ATOM 1029 CA LEU A 72 4.756 0.729 5.417 1.00 0.00 C ATOM 1030 C LEU A 72 3.961 2.026 5.304 1.00 0.00 C ATOM 1031 O LEU A 72 4.389 2.972 4.641 1.00 0.00 O ATOM 1032 CB LEU A 72 5.774 0.839 6.554 1.00 0.00 C ATOM 1033 CG LEU A 72 6.629 -0.402 6.811 1.00 0.00 C ATOM 1034 CD1 LEU A 72 7.650 -0.130 7.904 1.00 0.00 C ATOM 1035 CD2 LEU A 72 5.751 -1.588 7.181 1.00 0.00 C ATOM 0 H LEU A 72 6.305 0.928 4.018 1.00 0.00 H new ATOM 0 HA LEU A 72 4.062 -0.083 5.636 1.00 0.00 H new ATOM 0 HB2 LEU A 72 6.439 1.676 6.340 1.00 0.00 H new ATOM 0 HB3 LEU A 72 5.239 1.084 7.472 1.00 0.00 H new ATOM 0 HG LEU A 72 7.166 -0.646 5.894 1.00 0.00 H new ATOM 0 HD11 LEU A 72 8.249 -1.025 8.073 1.00 0.00 H new ATOM 0 HD12 LEU A 72 8.300 0.690 7.599 1.00 0.00 H new ATOM 0 HD13 LEU A 72 7.134 0.140 8.825 1.00 0.00 H new ATOM 0 HD21 LEU A 72 6.377 -2.462 7.360 1.00 0.00 H new ATOM 0 HD22 LEU A 72 5.186 -1.355 8.084 1.00 0.00 H new ATOM 0 HD23 LEU A 72 5.060 -1.798 6.365 1.00 0.00 H new ATOM 1047 N ILE A 73 2.805 2.064 5.957 1.00 0.00 N ATOM 1048 CA ILE A 73 1.953 3.247 5.932 1.00 0.00 C ATOM 1049 C ILE A 73 1.667 3.748 7.343 1.00 0.00 C ATOM 1050 O ILE A 73 1.294 2.986 8.236 1.00 0.00 O ATOM 1051 CB ILE A 73 0.617 2.963 5.219 1.00 0.00 C ATOM 1052 CG1 ILE A 73 0.867 2.533 3.772 1.00 0.00 C ATOM 1053 CG2 ILE A 73 -0.279 4.192 5.265 1.00 0.00 C ATOM 1054 CD1 ILE A 73 1.077 1.044 3.612 1.00 0.00 C ATOM 0 H ILE A 73 2.437 1.290 6.510 1.00 0.00 H new ATOM 0 HA ILE A 73 2.495 4.015 5.379 1.00 0.00 H new ATOM 0 HB ILE A 73 0.111 2.149 5.738 1.00 0.00 H new ATOM 0 HG12 ILE A 73 0.020 2.840 3.159 1.00 0.00 H new ATOM 0 HG13 ILE A 73 1.743 3.058 3.392 1.00 0.00 H new ATOM 0 HG21 ILE A 73 -1.219 3.976 4.757 1.00 0.00 H new ATOM 0 HG22 ILE A 73 -0.480 4.457 6.303 1.00 0.00 H new ATOM 0 HG23 ILE A 73 0.219 5.024 4.768 1.00 0.00 H new ATOM 0 HD11 ILE A 73 1.248 0.812 2.561 1.00 0.00 H new ATOM 0 HD12 ILE A 73 1.942 0.733 4.198 1.00 0.00 H new ATOM 0 HD13 ILE A 73 0.192 0.512 3.961 1.00 0.00 H new ATOM 1066 N PRO A 74 1.843 5.061 7.552 1.00 0.00 N ATOM 1067 CA PRO A 74 1.607 5.695 8.852 1.00 0.00 C ATOM 1068 C PRO A 74 0.127 5.736 9.217 1.00 0.00 C ATOM 1069 O PRO A 74 -0.628 6.555 8.692 1.00 0.00 O ATOM 1070 CB PRO A 74 2.151 7.113 8.660 1.00 0.00 C ATOM 1071 CG PRO A 74 2.054 7.359 7.194 1.00 0.00 C ATOM 1072 CD PRO A 74 2.286 6.028 6.534 1.00 0.00 C ATOM 0 HA PRO A 74 2.084 5.148 9.665 1.00 0.00 H new ATOM 0 HB2 PRO A 74 1.567 7.841 9.223 1.00 0.00 H new ATOM 0 HB3 PRO A 74 3.181 7.193 9.008 1.00 0.00 H new ATOM 0 HG2 PRO A 74 1.076 7.760 6.930 1.00 0.00 H new ATOM 0 HG3 PRO A 74 2.796 8.089 6.871 1.00 0.00 H new ATOM 0 HD2 PRO A 74 1.713 5.931 5.612 1.00 0.00 H new ATOM 0 HD3 PRO A 74 3.335 5.886 6.274 1.00 0.00 H new ATOM 1080 N CYS A 75 -0.280 4.850 10.119 1.00 0.00 N ATOM 1081 CA CYS A 75 -1.670 4.785 10.554 1.00 0.00 C ATOM 1082 C CYS A 75 -2.183 6.168 10.943 1.00 0.00 C ATOM 1083 O CYS A 75 -3.358 6.481 10.755 1.00 0.00 O ATOM 1084 CB CYS A 75 -1.813 3.824 11.735 1.00 0.00 C ATOM 1085 SG CYS A 75 -3.394 3.952 12.604 1.00 0.00 S ATOM 0 H CYS A 75 0.333 4.167 10.563 1.00 0.00 H new ATOM 0 HA CYS A 75 -2.268 4.416 9.721 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -1.690 2.802 11.375 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -1.005 4.012 12.443 1.00 0.00 H new ATOM 0 HG CYS A 75 -4.056 4.976 12.152 1.00 0.00 H new ATOM 1091 N ASN A 76 -1.294 6.991 11.489 1.00 0.00 N ATOM 1092 CA ASN A 76 -1.657 8.340 11.907 1.00 0.00 C ATOM 1093 C ASN A 76 -2.167 9.158 10.724 1.00 0.00 C ATOM 1094 O ASN A 76 -3.138 9.903 10.845 1.00 0.00 O ATOM 1095 CB ASN A 76 -0.455 9.040 12.545 1.00 0.00 C ATOM 1096 CG ASN A 76 -0.143 8.507 13.930 1.00 0.00 C ATOM 1097 OD1 ASN A 76 -0.879 8.759 14.884 1.00 0.00 O ATOM 1098 ND2 ASN A 76 0.952 7.765 14.045 1.00 0.00 N ATOM 0 H ASN A 76 -0.317 6.747 11.652 1.00 0.00 H new ATOM 0 HA ASN A 76 -2.457 8.262 12.644 1.00 0.00 H new ATOM 0 HB2 ASN A 76 0.418 8.913 11.905 1.00 0.00 H new ATOM 0 HB3 ASN A 76 -0.652 10.110 12.607 1.00 0.00 H new ATOM 0 HD21 ASN A 76 1.213 7.378 14.952 1.00 0.00 H new ATOM 0 HD22 ASN A 76 1.532 7.582 13.226 1.00 0.00 H new ATOM 1105 N MET A 77 -1.504 9.012 9.581 1.00 0.00 N ATOM 1106 CA MET A 77 -1.892 9.735 8.376 1.00 0.00 C ATOM 1107 C MET A 77 -3.142 9.123 7.753 1.00 0.00 C ATOM 1108 O MET A 77 -4.222 9.714 7.796 1.00 0.00 O ATOM 1109 CB MET A 77 -0.747 9.729 7.361 1.00 0.00 C ATOM 1110 CG MET A 77 0.596 10.117 7.958 1.00 0.00 C ATOM 1111 SD MET A 77 0.844 11.902 8.007 1.00 0.00 S ATOM 1112 CE MET A 77 1.265 12.233 6.297 1.00 0.00 C ATOM 0 H MET A 77 -0.696 8.400 9.464 1.00 0.00 H new ATOM 0 HA MET A 77 -2.114 10.765 8.656 1.00 0.00 H new ATOM 0 HB2 MET A 77 -0.667 8.735 6.922 1.00 0.00 H new ATOM 0 HB3 MET A 77 -0.987 10.417 6.550 1.00 0.00 H new ATOM 0 HG2 MET A 77 0.669 9.716 8.969 1.00 0.00 H new ATOM 0 HG3 MET A 77 1.395 9.659 7.375 1.00 0.00 H new ATOM 0 HE1 MET A 77 1.619 13.259 6.202 1.00 0.00 H new ATOM 0 HE2 MET A 77 2.049 11.547 5.976 1.00 0.00 H new ATOM 0 HE3 MET A 77 0.383 12.094 5.672 1.00 0.00 H new ATOM 1122 N VAL A 78 -2.990 7.937 7.174 1.00 0.00 N ATOM 1123 CA VAL A 78 -4.107 7.245 6.542 1.00 0.00 C ATOM 1124 C VAL A 78 -5.274 7.089 7.511 1.00 0.00 C ATOM 1125 O VAL A 78 -5.210 7.540 8.654 1.00 0.00 O ATOM 1126 CB VAL A 78 -3.689 5.854 6.031 1.00 0.00 C ATOM 1127 CG1 VAL A 78 -2.676 5.981 4.903 1.00 0.00 C ATOM 1128 CG2 VAL A 78 -3.129 5.014 7.169 1.00 0.00 C ATOM 0 H VAL A 78 -2.103 7.435 7.129 1.00 0.00 H new ATOM 0 HA VAL A 78 -4.420 7.855 5.695 1.00 0.00 H new ATOM 0 HB VAL A 78 -4.572 5.350 5.639 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -2.393 4.988 4.555 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -3.117 6.542 4.079 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -1.791 6.504 5.266 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -2.839 4.034 6.789 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -2.257 5.512 7.594 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -3.889 4.893 7.941 1.00 0.00 H new ATOM 1138 N SER A 79 -6.340 6.446 7.045 1.00 0.00 N ATOM 1139 CA SER A 79 -7.525 6.232 7.869 1.00 0.00 C ATOM 1140 C SER A 79 -8.399 5.125 7.287 1.00 0.00 C ATOM 1141 O SER A 79 -8.256 4.756 6.122 1.00 0.00 O ATOM 1142 CB SER A 79 -8.331 7.527 7.985 1.00 0.00 C ATOM 1143 OG SER A 79 -9.319 7.424 8.996 1.00 0.00 O ATOM 0 H SER A 79 -6.408 6.064 6.102 1.00 0.00 H new ATOM 0 HA SER A 79 -7.197 5.926 8.862 1.00 0.00 H new ATOM 0 HB2 SER A 79 -7.661 8.357 8.210 1.00 0.00 H new ATOM 0 HB3 SER A 79 -8.806 7.750 7.030 1.00 0.00 H new ATOM 0 HG SER A 79 -9.819 8.265 9.051 1.00 0.00 H new ATOM 1149 N GLU A 80 -9.304 4.602 8.108 1.00 0.00 N ATOM 1150 CA GLU A 80 -10.200 3.536 7.675 1.00 0.00 C ATOM 1151 C GLU A 80 -11.451 4.112 7.016 1.00 0.00 C ATOM 1152 O GLU A 80 -12.118 4.981 7.579 1.00 0.00 O ATOM 1153 CB GLU A 80 -10.596 2.658 8.864 1.00 0.00 C ATOM 1154 CG GLU A 80 -11.568 1.547 8.503 1.00 0.00 C ATOM 1155 CD GLU A 80 -11.830 0.602 9.660 1.00 0.00 C ATOM 1156 OE1 GLU A 80 -12.557 0.996 10.596 1.00 0.00 O ATOM 1157 OE2 GLU A 80 -11.307 -0.531 9.629 1.00 0.00 O ATOM 0 H GLU A 80 -9.436 4.898 9.075 1.00 0.00 H new ATOM 0 HA GLU A 80 -9.671 2.926 6.942 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -9.697 2.217 9.295 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -11.044 3.285 9.635 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -12.511 1.986 8.177 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -11.171 0.982 7.660 1.00 0.00 H new ATOM 1164 N ILE A 81 -11.761 3.622 5.821 1.00 0.00 N ATOM 1165 CA ILE A 81 -12.930 4.086 5.085 1.00 0.00 C ATOM 1166 C ILE A 81 -14.210 3.473 5.643 1.00 0.00 C ATOM 1167 O ILE A 81 -14.208 2.340 6.124 1.00 0.00 O ATOM 1168 CB ILE A 81 -12.824 3.748 3.586 1.00 0.00 C ATOM 1169 CG1 ILE A 81 -11.563 4.376 2.988 1.00 0.00 C ATOM 1170 CG2 ILE A 81 -14.063 4.228 2.845 1.00 0.00 C ATOM 1171 CD1 ILE A 81 -10.286 3.676 3.400 1.00 0.00 C ATOM 0 H ILE A 81 -11.219 2.903 5.342 1.00 0.00 H new ATOM 0 HA ILE A 81 -12.966 5.169 5.203 1.00 0.00 H new ATOM 0 HB ILE A 81 -12.756 2.666 3.477 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -11.641 4.363 1.901 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -11.509 5.422 3.291 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -13.973 3.982 1.787 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -14.946 3.739 3.257 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -14.160 5.308 2.959 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -9.433 4.174 2.939 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -10.185 3.712 4.485 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -10.319 2.637 3.073 1.00 0.00 H new