USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 426 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 45 CYS SG : rot 139:sc= 2.59 USER MOD Set 1.2: A 48 CYS SG : rot -66:sc= -1.26 USER MOD Set 1.3: A 68 CYS SG : rot -137:sc= -0.752 USER MOD Set 1.4: A 71 HIS : no HD1:sc= -8.49! C(o=-7.9!,f=-11!) USER MOD Set 2.1: A 65 HIS : no HD1:sc= 0 X(o=-0.0031,f=-0.0041) USER MOD Set 2.2: A 67 TYR OH : rot 30:sc=-0.00308 USER MOD Set 3.1: A 18 CYS SG : rot 152:sc= 0.073! USER MOD Set 3.2: A 21 CYS SG : rot -63:sc= -0.717 USER MOD Set 3.3: A 39 HIS : no HD1:sc= -1.66 K(o=-2.3,f=-3.5) USER MOD Set 3.4: A 42 CYS SG : rot -179:sc= 0.00221 USER MOD Single : A 24 HIS : no HD1:sc= -0.362 X(o=-0.36,f=0.083) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 45:sc= -0.0276 USER MOD Single : A 34 ASN : amide:sc= -0.0825 K(o=-0.082,f=-1.5) USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -3.72! K(o=-3.7!,f=-1.8) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 GLN : amide:sc= -0.0721 K(o=-0.072,f=-1.9!) USER MOD Single : A 60 HIS : no HE2:sc= -4.28! C(o=-4.3!,f=-5.2!) USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 74 GLN : amide:sc= -0.129 X(o=-0.13,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 166 N ASP A 16 7.790 9.350 -4.142 1.00 0.00 N ATOM 167 CA ASP A 16 8.160 9.258 -2.734 1.00 0.00 C ATOM 168 C ASP A 16 7.024 9.748 -1.841 1.00 0.00 C ATOM 169 O ASP A 16 7.250 10.483 -0.878 1.00 0.00 O ATOM 170 CB ASP A 16 9.426 10.071 -2.463 1.00 0.00 C ATOM 171 CG ASP A 16 10.480 9.876 -3.535 1.00 0.00 C ATOM 172 OD1 ASP A 16 10.396 8.873 -4.274 1.00 0.00 O ATOM 173 OD2 ASP A 16 11.388 10.727 -3.635 1.00 0.00 O ATOM 0 HA ASP A 16 8.354 8.211 -2.502 1.00 0.00 H new ATOM 0 HB2 ASP A 16 9.169 11.128 -2.399 1.00 0.00 H new ATOM 0 HB3 ASP A 16 9.838 9.784 -1.496 1.00 0.00 H new ATOM 178 N LEU A 17 5.803 9.339 -2.167 1.00 0.00 N ATOM 179 CA LEU A 17 4.631 9.738 -1.395 1.00 0.00 C ATOM 180 C LEU A 17 3.859 8.516 -0.908 1.00 0.00 C ATOM 181 O LEU A 17 3.579 7.597 -1.678 1.00 0.00 O ATOM 182 CB LEU A 17 3.718 10.628 -2.240 1.00 0.00 C ATOM 183 CG LEU A 17 4.417 11.686 -3.095 1.00 0.00 C ATOM 184 CD1 LEU A 17 3.409 12.418 -3.967 1.00 0.00 C ATOM 185 CD2 LEU A 17 5.177 12.667 -2.215 1.00 0.00 C ATOM 0 H LEU A 17 5.599 8.731 -2.960 1.00 0.00 H new ATOM 0 HA LEU A 17 4.973 10.300 -0.526 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.129 9.989 -2.898 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.018 11.132 -1.574 1.00 0.00 H new ATOM 0 HG LEU A 17 5.133 11.185 -3.746 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.924 13.167 -4.568 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.911 11.705 -4.624 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.668 12.907 -3.335 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.668 13.412 -2.841 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.481 13.163 -1.538 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.927 12.130 -1.635 1.00 0.00 H new ATOM 197 N CYS A 18 3.516 8.513 0.376 1.00 0.00 N ATOM 198 CA CYS A 18 2.774 7.405 0.967 1.00 0.00 C ATOM 199 C CYS A 18 1.849 6.760 -0.061 1.00 0.00 C ATOM 200 O CYS A 18 0.995 7.424 -0.646 1.00 0.00 O ATOM 201 CB CYS A 18 1.960 7.893 2.167 1.00 0.00 C ATOM 202 SG CYS A 18 1.231 6.553 3.164 1.00 0.00 S ATOM 0 H CYS A 18 3.740 9.265 1.027 1.00 0.00 H new ATOM 0 HA CYS A 18 3.492 6.657 1.303 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.602 8.499 2.806 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.161 8.543 1.811 1.00 0.00 H new ATOM 0 HG CYS A 18 1.102 6.949 4.395 1.00 0.00 H new ATOM 207 N ALA A 19 2.027 5.460 -0.274 1.00 0.00 N ATOM 208 CA ALA A 19 1.208 4.724 -1.229 1.00 0.00 C ATOM 209 C ALA A 19 -0.127 4.322 -0.612 1.00 0.00 C ATOM 210 O ALA A 19 -0.857 3.500 -1.167 1.00 0.00 O ATOM 211 CB ALA A 19 1.953 3.494 -1.726 1.00 0.00 C ATOM 0 H ALA A 19 2.731 4.895 0.202 1.00 0.00 H new ATOM 0 HA ALA A 19 1.005 5.379 -2.076 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.329 2.954 -2.438 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.878 3.801 -2.214 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.186 2.844 -0.882 1.00 0.00 H new ATOM 217 N LEU A 20 -0.441 4.907 0.539 1.00 0.00 N ATOM 218 CA LEU A 20 -1.690 4.609 1.233 1.00 0.00 C ATOM 219 C LEU A 20 -2.615 5.822 1.233 1.00 0.00 C ATOM 220 O LEU A 20 -3.800 5.712 0.916 1.00 0.00 O ATOM 221 CB LEU A 20 -1.405 4.171 2.670 1.00 0.00 C ATOM 222 CG LEU A 20 -1.195 2.672 2.886 1.00 0.00 C ATOM 223 CD1 LEU A 20 -0.231 2.427 4.036 1.00 0.00 C ATOM 224 CD2 LEU A 20 -2.525 1.979 3.147 1.00 0.00 C ATOM 0 H LEU A 20 0.151 5.590 1.011 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.187 3.796 0.704 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.516 4.696 3.019 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.234 4.496 3.299 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.760 2.252 1.979 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.094 1.354 4.174 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.730 2.889 3.810 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.637 2.862 4.950 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.356 0.913 3.298 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.988 2.403 4.038 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.185 2.124 2.292 1.00 0.00 H new ATOM 236 N CYS A 21 -2.066 6.979 1.588 1.00 0.00 N ATOM 237 CA CYS A 21 -2.841 8.213 1.627 1.00 0.00 C ATOM 238 C CYS A 21 -2.491 9.113 0.446 1.00 0.00 C ATOM 239 O CYS A 21 -3.374 9.625 -0.241 1.00 0.00 O ATOM 240 CB CYS A 21 -2.589 8.956 2.941 1.00 0.00 C ATOM 241 SG CYS A 21 -0.833 9.315 3.267 1.00 0.00 S ATOM 0 H CYS A 21 -1.087 7.088 1.853 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.897 7.952 1.561 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.144 9.894 2.928 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.986 8.362 3.764 1.00 0.00 H new ATOM 0 HG CYS A 21 -0.179 8.199 3.395 1.00 0.00 H new ATOM 246 N GLY A 22 -1.195 9.300 0.215 1.00 0.00 N ATOM 247 CA GLY A 22 -0.751 10.138 -0.884 1.00 0.00 C ATOM 248 C GLY A 22 -0.112 11.427 -0.408 1.00 0.00 C ATOM 249 O GLY A 22 -0.228 12.463 -1.063 1.00 0.00 O ATOM 0 H GLY A 22 -0.445 8.886 0.769 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.036 9.585 -1.493 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.601 10.372 -1.525 1.00 0.00 H new ATOM 253 N GLU A 23 0.564 11.365 0.735 1.00 0.00 N ATOM 254 CA GLU A 23 1.221 12.538 1.299 1.00 0.00 C ATOM 255 C GLU A 23 2.738 12.423 1.175 1.00 0.00 C ATOM 256 O GLU A 23 3.254 11.467 0.596 1.00 0.00 O ATOM 257 CB GLU A 23 0.831 12.713 2.768 1.00 0.00 C ATOM 258 CG GLU A 23 -0.596 13.198 2.964 1.00 0.00 C ATOM 259 CD GLU A 23 -0.755 14.055 4.205 1.00 0.00 C ATOM 260 OE1 GLU A 23 0.141 14.015 5.073 1.00 0.00 O ATOM 261 OE2 GLU A 23 -1.777 14.766 4.307 1.00 0.00 O ATOM 0 H GLU A 23 0.671 10.515 1.288 1.00 0.00 H new ATOM 0 HA GLU A 23 0.892 13.412 0.737 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.957 11.762 3.285 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.514 13.422 3.235 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.905 13.771 2.089 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.262 12.338 3.033 1.00 0.00 H new ATOM 268 N HIS A 24 3.447 13.406 1.723 1.00 0.00 N ATOM 269 CA HIS A 24 4.904 13.416 1.674 1.00 0.00 C ATOM 270 C HIS A 24 5.488 12.411 2.662 1.00 0.00 C ATOM 271 O HIS A 24 4.981 12.251 3.774 1.00 0.00 O ATOM 272 CB HIS A 24 5.436 14.817 1.979 1.00 0.00 C ATOM 273 CG HIS A 24 6.694 15.154 1.240 1.00 0.00 C ATOM 274 ND1 HIS A 24 6.713 15.928 0.099 1.00 0.00 N ATOM 275 CD2 HIS A 24 7.982 14.819 1.487 1.00 0.00 C ATOM 276 CE1 HIS A 24 7.957 16.053 -0.325 1.00 0.00 C ATOM 277 NE2 HIS A 24 8.748 15.390 0.500 1.00 0.00 N ATOM 0 H HIS A 24 3.036 14.205 2.206 1.00 0.00 H new ATOM 0 HA HIS A 24 5.211 13.130 0.668 1.00 0.00 H new ATOM 0 HB2 HIS A 24 4.670 15.550 1.728 1.00 0.00 H new ATOM 0 HB3 HIS A 24 5.620 14.902 3.050 1.00 0.00 H new ATOM 0 HD2 HIS A 24 8.341 14.215 2.307 1.00 0.00 H new ATOM 0 HE1 HIS A 24 8.274 16.604 -1.198 1.00 0.00 H new ATOM 0 HE2 HIS A 24 9.762 15.315 0.417 1.00 0.00 H new ATOM 285 N LEU A 25 6.555 11.736 2.251 1.00 0.00 N ATOM 286 CA LEU A 25 7.208 10.745 3.100 1.00 0.00 C ATOM 287 C LEU A 25 8.472 11.318 3.732 1.00 0.00 C ATOM 288 O LEU A 25 8.953 12.379 3.332 1.00 0.00 O ATOM 289 CB LEU A 25 7.552 9.495 2.287 1.00 0.00 C ATOM 290 CG LEU A 25 6.379 8.580 1.935 1.00 0.00 C ATOM 291 CD1 LEU A 25 6.772 7.609 0.832 1.00 0.00 C ATOM 292 CD2 LEU A 25 5.902 7.826 3.167 1.00 0.00 C ATOM 0 H LEU A 25 6.987 11.856 1.335 1.00 0.00 H new ATOM 0 HA LEU A 25 6.516 10.473 3.897 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.032 9.809 1.360 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.286 8.913 2.845 1.00 0.00 H new ATOM 0 HG LEU A 25 5.558 9.198 1.572 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.925 6.966 0.595 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.064 8.167 -0.057 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.609 6.997 1.167 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.067 7.180 2.897 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.718 7.220 3.561 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.579 8.538 3.927 1.00 0.00 H new ATOM 304 N TYR A 26 9.007 10.609 4.720 1.00 0.00 N ATOM 305 CA TYR A 26 10.215 11.047 5.408 1.00 0.00 C ATOM 306 C TYR A 26 11.175 9.880 5.621 1.00 0.00 C ATOM 307 O TYR A 26 10.808 8.719 5.439 1.00 0.00 O ATOM 308 CB TYR A 26 9.860 11.681 6.754 1.00 0.00 C ATOM 309 CG TYR A 26 11.031 12.350 7.437 1.00 0.00 C ATOM 310 CD1 TYR A 26 11.623 13.483 6.892 1.00 0.00 C ATOM 311 CD2 TYR A 26 11.547 11.850 8.626 1.00 0.00 C ATOM 312 CE1 TYR A 26 12.694 14.098 7.511 1.00 0.00 C ATOM 313 CE2 TYR A 26 12.617 12.459 9.253 1.00 0.00 C ATOM 314 CZ TYR A 26 13.187 13.582 8.692 1.00 0.00 C ATOM 315 OH TYR A 26 14.253 14.191 9.313 1.00 0.00 O ATOM 0 H TYR A 26 8.623 9.728 5.062 1.00 0.00 H new ATOM 0 HA TYR A 26 10.708 11.791 4.782 1.00 0.00 H new ATOM 0 HB2 TYR A 26 9.070 12.417 6.602 1.00 0.00 H new ATOM 0 HB3 TYR A 26 9.457 10.912 7.413 1.00 0.00 H new ATOM 0 HD1 TYR A 26 11.239 13.890 5.968 1.00 0.00 H new ATOM 0 HD2 TYR A 26 11.104 10.970 9.068 1.00 0.00 H new ATOM 0 HE1 TYR A 26 13.143 14.977 7.073 1.00 0.00 H new ATOM 0 HE2 TYR A 26 13.005 12.058 10.178 1.00 0.00 H new ATOM 0 HH TYR A 26 14.476 13.704 10.134 1.00 0.00 H new ATOM 325 N VAL A 27 12.406 10.198 6.008 1.00 0.00 N ATOM 326 CA VAL A 27 13.419 9.177 6.247 1.00 0.00 C ATOM 327 C VAL A 27 12.877 8.062 7.135 1.00 0.00 C ATOM 328 O VAL A 27 12.849 6.896 6.738 1.00 0.00 O ATOM 329 CB VAL A 27 14.676 9.777 6.906 1.00 0.00 C ATOM 330 CG1 VAL A 27 15.752 8.715 7.069 1.00 0.00 C ATOM 331 CG2 VAL A 27 15.194 10.953 6.091 1.00 0.00 C ATOM 0 H VAL A 27 12.726 11.154 6.163 1.00 0.00 H new ATOM 0 HA VAL A 27 13.688 8.765 5.275 1.00 0.00 H new ATOM 0 HB VAL A 27 14.407 10.142 7.897 1.00 0.00 H new ATOM 0 HG11 VAL A 27 16.632 9.157 7.536 1.00 0.00 H new ATOM 0 HG12 VAL A 27 15.375 7.908 7.697 1.00 0.00 H new ATOM 0 HG13 VAL A 27 16.022 8.317 6.091 1.00 0.00 H new ATOM 0 HG21 VAL A 27 16.082 11.365 6.570 1.00 0.00 H new ATOM 0 HG22 VAL A 27 15.448 10.616 5.086 1.00 0.00 H new ATOM 0 HG23 VAL A 27 14.424 11.722 6.032 1.00 0.00 H new ATOM 341 N LEU A 28 12.447 8.427 8.337 1.00 0.00 N ATOM 342 CA LEU A 28 11.904 7.458 9.282 1.00 0.00 C ATOM 343 C LEU A 28 10.440 7.160 8.976 1.00 0.00 C ATOM 344 O LEU A 28 9.983 6.027 9.125 1.00 0.00 O ATOM 345 CB LEU A 28 12.042 7.979 10.714 1.00 0.00 C ATOM 346 CG LEU A 28 13.461 8.016 11.281 1.00 0.00 C ATOM 347 CD1 LEU A 28 13.505 8.844 12.556 1.00 0.00 C ATOM 348 CD2 LEU A 28 13.968 6.605 11.542 1.00 0.00 C ATOM 0 H LEU A 28 12.464 9.387 8.681 1.00 0.00 H new ATOM 0 HA LEU A 28 12.472 6.533 9.182 1.00 0.00 H new ATOM 0 HB2 LEU A 28 11.630 8.987 10.754 1.00 0.00 H new ATOM 0 HB3 LEU A 28 11.428 7.358 11.366 1.00 0.00 H new ATOM 0 HG LEU A 28 14.114 8.485 10.545 1.00 0.00 H new ATOM 0 HD11 LEU A 28 14.523 8.859 12.945 1.00 0.00 H new ATOM 0 HD12 LEU A 28 13.184 9.863 12.339 1.00 0.00 H new ATOM 0 HD13 LEU A 28 12.839 8.404 13.299 1.00 0.00 H new ATOM 0 HD21 LEU A 28 14.980 6.651 11.945 1.00 0.00 H new ATOM 0 HD22 LEU A 28 13.313 6.110 12.259 1.00 0.00 H new ATOM 0 HD23 LEU A 28 13.975 6.042 10.608 1.00 0.00 H new ATOM 360 N GLU A 29 9.710 8.184 8.546 1.00 0.00 N ATOM 361 CA GLU A 29 8.297 8.031 8.218 1.00 0.00 C ATOM 362 C GLU A 29 8.124 7.472 6.809 1.00 0.00 C ATOM 363 O GLU A 29 7.511 8.106 5.950 1.00 0.00 O ATOM 364 CB GLU A 29 7.574 9.374 8.339 1.00 0.00 C ATOM 365 CG GLU A 29 8.032 10.207 9.524 1.00 0.00 C ATOM 366 CD GLU A 29 7.046 11.303 9.882 1.00 0.00 C ATOM 367 OE1 GLU A 29 5.826 11.059 9.780 1.00 0.00 O ATOM 368 OE2 GLU A 29 7.495 12.404 10.263 1.00 0.00 O ATOM 0 H GLU A 29 10.073 9.128 8.417 1.00 0.00 H new ATOM 0 HA GLU A 29 7.860 7.327 8.926 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.729 9.944 7.423 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.502 9.194 8.425 1.00 0.00 H new ATOM 0 HG2 GLU A 29 8.176 9.557 10.387 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.000 10.654 9.297 1.00 0.00 H new ATOM 375 N ARG A 30 8.669 6.282 6.579 1.00 0.00 N ATOM 376 CA ARG A 30 8.577 5.638 5.274 1.00 0.00 C ATOM 377 C ARG A 30 8.901 4.151 5.378 1.00 0.00 C ATOM 378 O ARG A 30 9.912 3.764 5.965 1.00 0.00 O ATOM 379 CB ARG A 30 9.528 6.310 4.282 1.00 0.00 C ATOM 380 CG ARG A 30 10.980 5.896 4.454 1.00 0.00 C ATOM 381 CD ARG A 30 11.897 6.682 3.529 1.00 0.00 C ATOM 382 NE ARG A 30 13.300 6.321 3.714 1.00 0.00 N ATOM 383 CZ ARG A 30 14.309 6.995 3.173 1.00 0.00 C ATOM 384 NH1 ARG A 30 14.071 8.059 2.418 1.00 0.00 N ATOM 385 NH2 ARG A 30 15.559 6.605 3.387 1.00 0.00 N ATOM 0 H ARG A 30 9.179 5.744 7.280 1.00 0.00 H new ATOM 0 HA ARG A 30 7.553 5.745 4.915 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.209 6.072 3.267 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.452 7.392 4.394 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.284 6.053 5.489 1.00 0.00 H new ATOM 0 HG3 ARG A 30 11.082 4.830 4.250 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.609 6.501 2.493 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.770 7.749 3.713 1.00 0.00 H new ATOM 0 HE ARG A 30 13.517 5.507 4.290 1.00 0.00 H new ATOM 0 HH11 ARG A 30 13.111 8.362 2.251 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.848 8.575 2.004 1.00 0.00 H new ATOM 0 HH21 ARG A 30 15.746 5.787 3.967 1.00 0.00 H new ATOM 0 HH22 ARG A 30 16.333 7.123 2.971 1.00 0.00 H new ATOM 399 N LEU A 31 8.036 3.321 4.805 1.00 0.00 N ATOM 400 CA LEU A 31 8.230 1.875 4.832 1.00 0.00 C ATOM 401 C LEU A 31 8.374 1.318 3.420 1.00 0.00 C ATOM 402 O LEU A 31 7.387 1.170 2.697 1.00 0.00 O ATOM 403 CB LEU A 31 7.057 1.198 5.543 1.00 0.00 C ATOM 404 CG LEU A 31 7.208 1.004 7.053 1.00 0.00 C ATOM 405 CD1 LEU A 31 7.080 2.335 7.777 1.00 0.00 C ATOM 406 CD2 LEU A 31 6.176 0.013 7.569 1.00 0.00 C ATOM 0 H LEU A 31 7.194 3.624 4.316 1.00 0.00 H new ATOM 0 HA LEU A 31 9.149 1.666 5.380 1.00 0.00 H new ATOM 0 HB2 LEU A 31 6.159 1.788 5.361 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.896 0.222 5.086 1.00 0.00 H new ATOM 0 HG LEU A 31 8.201 0.600 7.251 1.00 0.00 H new ATOM 0 HD11 LEU A 31 7.190 2.178 8.850 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.857 3.015 7.428 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.101 2.768 7.572 1.00 0.00 H new ATOM 0 HD21 LEU A 31 6.298 -0.113 8.645 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.174 0.388 7.359 1.00 0.00 H new ATOM 0 HD23 LEU A 31 6.315 -0.948 7.073 1.00 0.00 H new ATOM 418 N CYS A 32 9.607 1.009 3.034 1.00 0.00 N ATOM 419 CA CYS A 32 9.880 0.466 1.708 1.00 0.00 C ATOM 420 C CYS A 32 9.335 -0.953 1.579 1.00 0.00 C ATOM 421 O CYS A 32 9.928 -1.905 2.086 1.00 0.00 O ATOM 422 CB CYS A 32 11.383 0.476 1.430 1.00 0.00 C ATOM 423 SG CYS A 32 12.373 -0.360 2.692 1.00 0.00 S ATOM 0 H CYS A 32 10.433 1.125 3.620 1.00 0.00 H new ATOM 0 HA CYS A 32 9.378 1.096 0.974 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.567 0.001 0.466 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.719 1.509 1.345 1.00 0.00 H new ATOM 0 HG CYS A 32 11.812 -1.490 3.006 1.00 0.00 H new ATOM 429 N VAL A 33 8.201 -1.086 0.898 1.00 0.00 N ATOM 430 CA VAL A 33 7.576 -2.389 0.703 1.00 0.00 C ATOM 431 C VAL A 33 7.352 -2.674 -0.778 1.00 0.00 C ATOM 432 O VAL A 33 6.579 -1.986 -1.443 1.00 0.00 O ATOM 433 CB VAL A 33 6.228 -2.481 1.442 1.00 0.00 C ATOM 434 CG1 VAL A 33 5.604 -3.855 1.248 1.00 0.00 C ATOM 435 CG2 VAL A 33 6.409 -2.172 2.920 1.00 0.00 C ATOM 0 H VAL A 33 7.697 -0.308 0.472 1.00 0.00 H new ATOM 0 HA VAL A 33 8.258 -3.133 1.114 1.00 0.00 H new ATOM 0 HB VAL A 33 5.551 -1.739 1.019 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.652 -3.900 1.778 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.437 -4.032 0.186 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.275 -4.618 1.642 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.446 -2.242 3.427 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.103 -2.889 3.359 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.807 -1.164 3.035 1.00 0.00 H new ATOM 445 N ASN A 34 8.034 -3.695 -1.288 1.00 0.00 N ATOM 446 CA ASN A 34 7.909 -4.072 -2.691 1.00 0.00 C ATOM 447 C ASN A 34 8.116 -2.864 -3.600 1.00 0.00 C ATOM 448 O ASN A 34 7.536 -2.781 -4.682 1.00 0.00 O ATOM 449 CB ASN A 34 6.536 -4.693 -2.954 1.00 0.00 C ATOM 450 CG ASN A 34 6.253 -5.876 -2.048 1.00 0.00 C ATOM 451 OD1 ASN A 34 7.137 -6.350 -1.334 1.00 0.00 O ATOM 452 ND2 ASN A 34 5.016 -6.357 -2.072 1.00 0.00 N ATOM 0 H ASN A 34 8.678 -4.275 -0.751 1.00 0.00 H new ATOM 0 HA ASN A 34 8.682 -4.808 -2.913 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.765 -3.936 -2.811 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.479 -5.014 -3.994 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.766 -7.151 -1.483 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.315 -5.932 -2.680 1.00 0.00 H new ATOM 459 N GLY A 35 8.947 -1.928 -3.151 1.00 0.00 N ATOM 460 CA GLY A 35 9.216 -0.737 -3.935 1.00 0.00 C ATOM 461 C GLY A 35 8.338 0.432 -3.535 1.00 0.00 C ATOM 462 O GLY A 35 8.740 1.589 -3.653 1.00 0.00 O ATOM 0 H GLY A 35 9.439 -1.974 -2.258 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.263 -0.458 -3.818 1.00 0.00 H new ATOM 0 HA3 GLY A 35 9.062 -0.959 -4.991 1.00 0.00 H new ATOM 466 N HIS A 36 7.133 0.129 -3.060 1.00 0.00 N ATOM 467 CA HIS A 36 6.195 1.165 -2.641 1.00 0.00 C ATOM 468 C HIS A 36 6.417 1.540 -1.179 1.00 0.00 C ATOM 469 O HIS A 36 6.497 0.673 -0.310 1.00 0.00 O ATOM 470 CB HIS A 36 4.756 0.690 -2.845 1.00 0.00 C ATOM 471 CG HIS A 36 4.533 -0.005 -4.153 1.00 0.00 C ATOM 472 ND1 HIS A 36 4.852 0.561 -5.369 1.00 0.00 N ATOM 473 CD2 HIS A 36 4.022 -1.227 -4.430 1.00 0.00 C ATOM 474 CE1 HIS A 36 4.544 -0.282 -6.338 1.00 0.00 C ATOM 475 NE2 HIS A 36 4.040 -1.375 -5.795 1.00 0.00 N ATOM 0 H HIS A 36 6.784 -0.824 -2.956 1.00 0.00 H new ATOM 0 HA HIS A 36 6.369 2.049 -3.254 1.00 0.00 H new ATOM 0 HB2 HIS A 36 4.487 0.014 -2.033 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.087 1.548 -2.780 1.00 0.00 H new ATOM 0 HD2 HIS A 36 3.666 -1.951 -3.712 1.00 0.00 H new ATOM 0 HE1 HIS A 36 4.681 -0.107 -7.395 1.00 0.00 H new ATOM 0 HE2 HIS A 36 3.717 -2.196 -6.307 1.00 0.00 H new ATOM 483 N PHE A 37 6.518 2.839 -0.916 1.00 0.00 N ATOM 484 CA PHE A 37 6.733 3.330 0.440 1.00 0.00 C ATOM 485 C PHE A 37 5.404 3.631 1.127 1.00 0.00 C ATOM 486 O PHE A 37 4.419 3.977 0.474 1.00 0.00 O ATOM 487 CB PHE A 37 7.605 4.587 0.418 1.00 0.00 C ATOM 488 CG PHE A 37 8.969 4.359 -0.168 1.00 0.00 C ATOM 489 CD1 PHE A 37 9.118 4.039 -1.507 1.00 0.00 C ATOM 490 CD2 PHE A 37 10.103 4.466 0.621 1.00 0.00 C ATOM 491 CE1 PHE A 37 10.371 3.829 -2.050 1.00 0.00 C ATOM 492 CE2 PHE A 37 11.360 4.258 0.084 1.00 0.00 C ATOM 493 CZ PHE A 37 11.494 3.938 -1.253 1.00 0.00 C ATOM 0 H PHE A 37 6.454 3.570 -1.624 1.00 0.00 H new ATOM 0 HA PHE A 37 7.245 2.551 1.005 1.00 0.00 H new ATOM 0 HB2 PHE A 37 7.097 5.362 -0.155 1.00 0.00 H new ATOM 0 HB3 PHE A 37 7.713 4.962 1.436 1.00 0.00 H new ATOM 0 HD1 PHE A 37 8.244 3.952 -2.135 1.00 0.00 H new ATOM 0 HD2 PHE A 37 10.004 4.715 1.667 1.00 0.00 H new ATOM 0 HE1 PHE A 37 10.472 3.580 -3.096 1.00 0.00 H new ATOM 0 HE2 PHE A 37 12.236 4.346 0.709 1.00 0.00 H new ATOM 0 HZ PHE A 37 12.475 3.773 -1.674 1.00 0.00 H new ATOM 503 N PHE A 38 5.384 3.498 2.449 1.00 0.00 N ATOM 504 CA PHE A 38 4.176 3.754 3.225 1.00 0.00 C ATOM 505 C PHE A 38 4.522 4.340 4.591 1.00 0.00 C ATOM 506 O PHE A 38 5.599 4.088 5.132 1.00 0.00 O ATOM 507 CB PHE A 38 3.373 2.463 3.399 1.00 0.00 C ATOM 508 CG PHE A 38 3.016 1.799 2.100 1.00 0.00 C ATOM 509 CD1 PHE A 38 3.877 0.885 1.515 1.00 0.00 C ATOM 510 CD2 PHE A 38 1.820 2.090 1.464 1.00 0.00 C ATOM 511 CE1 PHE A 38 3.552 0.271 0.320 1.00 0.00 C ATOM 512 CE2 PHE A 38 1.489 1.480 0.269 1.00 0.00 C ATOM 513 CZ PHE A 38 2.357 0.570 -0.304 1.00 0.00 C ATOM 0 H PHE A 38 6.190 3.214 3.005 1.00 0.00 H new ATOM 0 HA PHE A 38 3.571 4.479 2.681 1.00 0.00 H new ATOM 0 HB2 PHE A 38 3.949 1.766 4.008 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.458 2.685 3.948 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.814 0.649 1.998 1.00 0.00 H new ATOM 0 HD2 PHE A 38 1.139 2.801 1.907 1.00 0.00 H new ATOM 0 HE1 PHE A 38 4.231 -0.441 -0.125 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.553 1.714 -0.217 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.101 0.093 -1.239 1.00 0.00 H new ATOM 523 N HIS A 39 3.600 5.122 5.143 1.00 0.00 N ATOM 524 CA HIS A 39 3.806 5.745 6.446 1.00 0.00 C ATOM 525 C HIS A 39 3.837 4.693 7.551 1.00 0.00 C ATOM 526 O HIS A 39 3.462 3.541 7.335 1.00 0.00 O ATOM 527 CB HIS A 39 2.704 6.766 6.727 1.00 0.00 C ATOM 528 CG HIS A 39 2.957 8.106 6.109 1.00 0.00 C ATOM 529 ND1 HIS A 39 1.949 8.917 5.632 1.00 0.00 N ATOM 530 CD2 HIS A 39 4.112 8.778 5.894 1.00 0.00 C ATOM 531 CE1 HIS A 39 2.473 10.029 5.148 1.00 0.00 C ATOM 532 NE2 HIS A 39 3.785 9.969 5.295 1.00 0.00 N ATOM 0 H HIS A 39 2.703 5.339 4.709 1.00 0.00 H new ATOM 0 HA HIS A 39 4.768 6.257 6.429 1.00 0.00 H new ATOM 0 HB2 HIS A 39 1.756 6.377 6.355 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.598 6.887 7.805 1.00 0.00 H new ATOM 0 HD2 HIS A 39 5.106 8.440 6.147 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.923 10.847 4.707 1.00 0.00 H new ATOM 0 HE2 HIS A 39 4.447 10.691 5.010 1.00 0.00 H new ATOM 540 N ARG A 40 4.286 5.099 8.735 1.00 0.00 N ATOM 541 CA ARG A 40 4.367 4.191 9.873 1.00 0.00 C ATOM 542 C ARG A 40 2.996 4.003 10.517 1.00 0.00 C ATOM 543 O ARG A 40 2.775 3.048 11.261 1.00 0.00 O ATOM 544 CB ARG A 40 5.360 4.724 10.908 1.00 0.00 C ATOM 545 CG ARG A 40 6.777 4.863 10.377 1.00 0.00 C ATOM 546 CD ARG A 40 7.804 4.747 11.493 1.00 0.00 C ATOM 547 NE ARG A 40 7.931 5.990 12.250 1.00 0.00 N ATOM 548 CZ ARG A 40 8.323 6.041 13.518 1.00 0.00 C ATOM 549 NH1 ARG A 40 8.624 4.925 14.168 1.00 0.00 N ATOM 550 NH2 ARG A 40 8.414 7.210 14.139 1.00 0.00 N ATOM 0 H ARG A 40 4.599 6.050 8.931 1.00 0.00 H new ATOM 0 HA ARG A 40 4.715 3.224 9.510 1.00 0.00 H new ATOM 0 HB2 ARG A 40 5.017 5.696 11.262 1.00 0.00 H new ATOM 0 HB3 ARG A 40 5.368 4.056 11.769 1.00 0.00 H new ATOM 0 HG2 ARG A 40 6.963 4.093 9.628 1.00 0.00 H new ATOM 0 HG3 ARG A 40 6.887 5.826 9.878 1.00 0.00 H new ATOM 0 HD2 ARG A 40 7.518 3.940 12.167 1.00 0.00 H new ATOM 0 HD3 ARG A 40 8.772 4.480 11.069 1.00 0.00 H new ATOM 0 HE ARG A 40 7.706 6.866 11.779 1.00 0.00 H new ATOM 0 HH11 ARG A 40 8.555 4.024 13.694 1.00 0.00 H new ATOM 0 HH12 ARG A 40 8.925 4.967 15.142 1.00 0.00 H new ATOM 0 HH21 ARG A 40 8.183 8.071 13.643 1.00 0.00 H new ATOM 0 HH22 ARG A 40 8.715 7.248 15.113 1.00 0.00 H new ATOM 564 N SER A 41 2.080 4.921 10.225 1.00 0.00 N ATOM 565 CA SER A 41 0.733 4.858 10.779 1.00 0.00 C ATOM 566 C SER A 41 -0.236 4.230 9.782 1.00 0.00 C ATOM 567 O SER A 41 -1.033 3.360 10.136 1.00 0.00 O ATOM 568 CB SER A 41 0.251 6.259 11.162 1.00 0.00 C ATOM 569 OG SER A 41 -0.825 6.194 12.083 1.00 0.00 O ATOM 0 H SER A 41 2.246 5.716 9.608 1.00 0.00 H new ATOM 0 HA SER A 41 0.763 4.234 11.672 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.075 6.823 11.599 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.064 6.796 10.267 1.00 0.00 H new ATOM 0 HG SER A 41 -1.114 7.102 12.313 1.00 0.00 H new ATOM 575 N CYS A 42 -0.161 4.676 8.532 1.00 0.00 N ATOM 576 CA CYS A 42 -1.030 4.160 7.482 1.00 0.00 C ATOM 577 C CYS A 42 -0.783 2.671 7.254 1.00 0.00 C ATOM 578 O CYS A 42 -1.698 1.925 6.904 1.00 0.00 O ATOM 579 CB CYS A 42 -0.805 4.930 6.180 1.00 0.00 C ATOM 580 SG CYS A 42 -1.310 6.679 6.254 1.00 0.00 S ATOM 0 H CYS A 42 0.494 5.394 8.222 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.063 4.295 7.802 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.252 4.879 5.918 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.356 4.437 5.379 1.00 0.00 H new ATOM 0 HG CYS A 42 -1.099 7.241 5.101 1.00 0.00 H new ATOM 585 N PHE A 43 0.460 2.246 7.456 1.00 0.00 N ATOM 586 CA PHE A 43 0.829 0.847 7.272 1.00 0.00 C ATOM 587 C PHE A 43 0.303 -0.009 8.421 1.00 0.00 C ATOM 588 O PHE A 43 0.927 -0.098 9.479 1.00 0.00 O ATOM 589 CB PHE A 43 2.349 0.707 7.171 1.00 0.00 C ATOM 590 CG PHE A 43 2.797 -0.655 6.725 1.00 0.00 C ATOM 591 CD1 PHE A 43 2.467 -1.130 5.466 1.00 0.00 C ATOM 592 CD2 PHE A 43 3.549 -1.461 7.564 1.00 0.00 C ATOM 593 CE1 PHE A 43 2.878 -2.383 5.053 1.00 0.00 C ATOM 594 CE2 PHE A 43 3.963 -2.715 7.157 1.00 0.00 C ATOM 595 CZ PHE A 43 3.628 -3.177 5.899 1.00 0.00 C ATOM 0 H PHE A 43 1.229 2.850 7.747 1.00 0.00 H new ATOM 0 HA PHE A 43 0.377 0.497 6.344 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.729 1.452 6.472 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.791 0.926 8.143 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.882 -0.514 4.800 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.815 -1.105 8.548 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.613 -2.741 4.069 1.00 0.00 H new ATOM 0 HE2 PHE A 43 4.548 -3.333 7.822 1.00 0.00 H new ATOM 0 HZ PHE A 43 3.951 -4.156 5.578 1.00 0.00 H new ATOM 605 N ARG A 44 -0.848 -0.637 8.204 1.00 0.00 N ATOM 606 CA ARG A 44 -1.458 -1.485 9.221 1.00 0.00 C ATOM 607 C ARG A 44 -2.296 -2.587 8.579 1.00 0.00 C ATOM 608 O ARG A 44 -2.466 -2.622 7.360 1.00 0.00 O ATOM 609 CB ARG A 44 -2.331 -0.647 10.158 1.00 0.00 C ATOM 610 CG ARG A 44 -2.880 0.615 9.512 1.00 0.00 C ATOM 611 CD ARG A 44 -4.080 0.311 8.629 1.00 0.00 C ATOM 612 NE ARG A 44 -4.286 1.339 7.613 1.00 0.00 N ATOM 613 CZ ARG A 44 -4.850 1.104 6.433 1.00 0.00 C ATOM 614 NH1 ARG A 44 -5.262 -0.118 6.123 1.00 0.00 N ATOM 615 NH2 ARG A 44 -5.002 2.092 5.560 1.00 0.00 N ATOM 0 H ARG A 44 -1.376 -0.575 7.334 1.00 0.00 H new ATOM 0 HA ARG A 44 -0.658 -1.949 9.798 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -3.163 -1.257 10.508 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -1.747 -0.371 11.036 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -3.167 1.326 10.286 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.100 1.090 8.917 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -3.938 -0.655 8.144 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -4.974 0.228 9.248 1.00 0.00 H new ATOM 0 HE ARG A 44 -3.980 2.290 7.820 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.146 -0.880 6.791 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -5.695 -0.296 5.217 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -4.686 3.033 5.795 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -5.435 1.910 4.655 1.00 0.00 H new ATOM 629 N CYS A 45 -2.818 -3.486 9.407 1.00 0.00 N ATOM 630 CA CYS A 45 -3.637 -4.589 8.922 1.00 0.00 C ATOM 631 C CYS A 45 -4.756 -4.080 8.018 1.00 0.00 C ATOM 632 O CYS A 45 -5.083 -2.892 8.025 1.00 0.00 O ATOM 633 CB CYS A 45 -4.230 -5.368 10.098 1.00 0.00 C ATOM 634 SG CYS A 45 -5.008 -6.946 9.628 1.00 0.00 S ATOM 0 H CYS A 45 -2.688 -3.471 10.419 1.00 0.00 H new ATOM 0 HA CYS A 45 -2.998 -5.254 8.340 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.441 -5.566 10.823 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -4.972 -4.744 10.596 1.00 0.00 H new ATOM 0 HG CYS A 45 -4.700 -7.859 10.501 1.00 0.00 H new ATOM 639 N HIS A 46 -5.341 -4.986 7.242 1.00 0.00 N ATOM 640 CA HIS A 46 -6.425 -4.629 6.333 1.00 0.00 C ATOM 641 C HIS A 46 -7.776 -5.043 6.909 1.00 0.00 C ATOM 642 O HIS A 46 -8.821 -4.805 6.303 1.00 0.00 O ATOM 643 CB HIS A 46 -6.215 -5.289 4.970 1.00 0.00 C ATOM 644 CG HIS A 46 -7.383 -5.139 4.045 1.00 0.00 C ATOM 645 ND1 HIS A 46 -7.428 -4.201 3.035 1.00 0.00 N ATOM 646 CD2 HIS A 46 -8.554 -5.815 3.980 1.00 0.00 C ATOM 647 CE1 HIS A 46 -8.576 -4.306 2.390 1.00 0.00 C ATOM 648 NE2 HIS A 46 -9.278 -5.279 2.944 1.00 0.00 N ATOM 0 H HIS A 46 -5.083 -5.973 7.224 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.419 -3.546 6.208 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -5.332 -4.858 4.499 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.012 -6.350 5.117 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -8.862 -6.626 4.624 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -8.888 -3.700 1.552 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -10.206 -5.582 2.650 1.00 0.00 H new ATOM 656 N THR A 47 -7.747 -5.665 8.084 1.00 0.00 N ATOM 657 CA THR A 47 -8.968 -6.114 8.741 1.00 0.00 C ATOM 658 C THR A 47 -9.144 -5.439 10.096 1.00 0.00 C ATOM 659 O THR A 47 -10.260 -5.105 10.495 1.00 0.00 O ATOM 660 CB THR A 47 -8.972 -7.642 8.937 1.00 0.00 C ATOM 661 OG1 THR A 47 -9.165 -8.297 7.678 1.00 0.00 O ATOM 662 CG2 THR A 47 -10.067 -8.061 9.905 1.00 0.00 C ATOM 0 H THR A 47 -6.891 -5.869 8.600 1.00 0.00 H new ATOM 0 HA THR A 47 -9.797 -5.837 8.090 1.00 0.00 H new ATOM 0 HB THR A 47 -8.009 -7.935 9.355 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.165 -9.268 7.811 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.050 -9.144 10.027 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.901 -7.584 10.871 1.00 0.00 H new ATOM 0 HG23 THR A 47 -11.037 -7.756 9.512 1.00 0.00 H new ATOM 670 N CYS A 48 -8.035 -5.239 10.800 1.00 0.00 N ATOM 671 CA CYS A 48 -8.065 -4.603 12.112 1.00 0.00 C ATOM 672 C CYS A 48 -7.358 -3.251 12.077 1.00 0.00 C ATOM 673 O CYS A 48 -7.412 -2.487 13.040 1.00 0.00 O ATOM 674 CB CYS A 48 -7.408 -5.508 13.156 1.00 0.00 C ATOM 675 SG CYS A 48 -5.679 -5.942 12.782 1.00 0.00 S ATOM 0 H CYS A 48 -7.103 -5.508 10.484 1.00 0.00 H new ATOM 0 HA CYS A 48 -9.107 -4.441 12.386 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.445 -5.012 14.126 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -7.991 -6.425 13.244 1.00 0.00 H new ATOM 0 HG CYS A 48 -5.637 -6.671 11.706 1.00 0.00 H new ATOM 680 N GLU A 49 -6.696 -2.965 10.961 1.00 0.00 N ATOM 681 CA GLU A 49 -5.978 -1.706 10.801 1.00 0.00 C ATOM 682 C GLU A 49 -4.957 -1.516 11.920 1.00 0.00 C ATOM 683 O GLU A 49 -4.863 -0.442 12.513 1.00 0.00 O ATOM 684 CB GLU A 49 -6.959 -0.532 10.787 1.00 0.00 C ATOM 685 CG GLU A 49 -8.030 -0.647 9.715 1.00 0.00 C ATOM 686 CD GLU A 49 -7.580 -0.086 8.379 1.00 0.00 C ATOM 687 OE1 GLU A 49 -7.586 1.152 8.223 1.00 0.00 O ATOM 688 OE2 GLU A 49 -7.223 -0.888 7.491 1.00 0.00 O ATOM 0 H GLU A 49 -6.642 -3.587 10.155 1.00 0.00 H new ATOM 0 HA GLU A 49 -5.447 -1.738 9.849 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -7.440 -0.459 11.763 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.403 0.393 10.636 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -8.304 -1.695 9.591 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -8.926 -0.120 10.043 1.00 0.00 H new ATOM 695 N ALA A 50 -4.195 -2.568 12.203 1.00 0.00 N ATOM 696 CA ALA A 50 -3.181 -2.517 13.248 1.00 0.00 C ATOM 697 C ALA A 50 -1.783 -2.393 12.652 1.00 0.00 C ATOM 698 O ALA A 50 -1.394 -3.177 11.785 1.00 0.00 O ATOM 699 CB ALA A 50 -3.272 -3.753 14.132 1.00 0.00 C ATOM 0 H ALA A 50 -4.261 -3.465 11.723 1.00 0.00 H new ATOM 0 HA ALA A 50 -3.367 -1.633 13.857 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -2.509 -3.702 14.908 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -4.258 -3.798 14.595 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.115 -4.646 13.527 1.00 0.00 H new ATOM 705 N THR A 51 -1.031 -1.402 13.120 1.00 0.00 N ATOM 706 CA THR A 51 0.323 -1.174 12.632 1.00 0.00 C ATOM 707 C THR A 51 1.056 -2.492 12.406 1.00 0.00 C ATOM 708 O THR A 51 1.347 -3.223 13.354 1.00 0.00 O ATOM 709 CB THR A 51 1.137 -0.310 13.613 1.00 0.00 C ATOM 710 OG1 THR A 51 0.458 0.928 13.855 1.00 0.00 O ATOM 711 CG2 THR A 51 2.528 -0.032 13.065 1.00 0.00 C ATOM 0 H THR A 51 -1.337 -0.744 13.837 1.00 0.00 H new ATOM 0 HA THR A 51 0.231 -0.645 11.684 1.00 0.00 H new ATOM 0 HB THR A 51 1.236 -0.859 14.549 1.00 0.00 H new ATOM 0 HG1 THR A 51 0.981 1.471 14.481 1.00 0.00 H new ATOM 0 HG21 THR A 51 3.083 0.580 13.776 1.00 0.00 H new ATOM 0 HG22 THR A 51 3.053 -0.975 12.910 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.446 0.498 12.116 1.00 0.00 H new ATOM 719 N LEU A 52 1.351 -2.790 11.146 1.00 0.00 N ATOM 720 CA LEU A 52 2.052 -4.021 10.795 1.00 0.00 C ATOM 721 C LEU A 52 3.554 -3.875 11.015 1.00 0.00 C ATOM 722 O LEU A 52 4.271 -3.369 10.151 1.00 0.00 O ATOM 723 CB LEU A 52 1.772 -4.393 9.338 1.00 0.00 C ATOM 724 CG LEU A 52 0.309 -4.660 8.982 1.00 0.00 C ATOM 725 CD1 LEU A 52 0.151 -4.853 7.482 1.00 0.00 C ATOM 726 CD2 LEU A 52 -0.210 -5.876 9.736 1.00 0.00 C ATOM 0 H LEU A 52 1.116 -2.197 10.350 1.00 0.00 H new ATOM 0 HA LEU A 52 1.685 -4.816 11.444 1.00 0.00 H new ATOM 0 HB2 LEU A 52 2.139 -3.588 8.702 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.353 -5.282 9.093 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.281 -3.793 9.280 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -0.897 -5.042 7.248 1.00 0.00 H new ATOM 0 HD12 LEU A 52 0.483 -3.954 6.963 1.00 0.00 H new ATOM 0 HD13 LEU A 52 0.754 -5.702 7.159 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -1.253 -6.051 9.470 1.00 0.00 H new ATOM 0 HD22 LEU A 52 0.384 -6.750 9.470 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.134 -5.699 10.809 1.00 0.00 H new ATOM 738 N TRP A 53 4.023 -4.322 12.174 1.00 0.00 N ATOM 739 CA TRP A 53 5.441 -4.242 12.506 1.00 0.00 C ATOM 740 C TRP A 53 6.262 -5.167 11.614 1.00 0.00 C ATOM 741 O TRP A 53 5.760 -6.151 11.071 1.00 0.00 O ATOM 742 CB TRP A 53 5.662 -4.604 13.976 1.00 0.00 C ATOM 743 CG TRP A 53 4.510 -4.233 14.859 1.00 0.00 C ATOM 744 CD1 TRP A 53 3.365 -4.951 15.058 1.00 0.00 C ATOM 745 CD2 TRP A 53 4.390 -3.052 15.661 1.00 0.00 C ATOM 746 NE1 TRP A 53 2.541 -4.288 15.935 1.00 0.00 N ATOM 747 CE2 TRP A 53 3.147 -3.121 16.320 1.00 0.00 C ATOM 748 CE3 TRP A 53 5.212 -1.946 15.888 1.00 0.00 C ATOM 749 CZ2 TRP A 53 2.709 -2.125 17.188 1.00 0.00 C ATOM 750 CZ3 TRP A 53 4.775 -0.957 16.749 1.00 0.00 C ATOM 751 CH2 TRP A 53 3.534 -1.052 17.392 1.00 0.00 C ATOM 0 H TRP A 53 3.443 -4.743 12.899 1.00 0.00 H new ATOM 0 HA TRP A 53 5.771 -3.217 12.337 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.841 -5.676 14.056 1.00 0.00 H new ATOM 0 HB3 TRP A 53 6.561 -4.103 14.335 1.00 0.00 H new ATOM 0 HD1 TRP A 53 3.141 -5.900 14.594 1.00 0.00 H new ATOM 0 HE1 TRP A 53 1.626 -4.612 16.249 1.00 0.00 H new ATOM 0 HE3 TRP A 53 6.172 -1.865 15.400 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 1.752 -2.196 17.683 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 5.401 -0.096 16.929 1.00 0.00 H new ATOM 0 HH2 TRP A 53 3.222 -0.264 18.061 1.00 0.00 H new ATOM 762 N PRO A 54 7.554 -4.844 11.456 1.00 0.00 N ATOM 763 CA PRO A 54 8.472 -5.634 10.630 1.00 0.00 C ATOM 764 C PRO A 54 8.785 -6.993 11.247 1.00 0.00 C ATOM 765 O PRO A 54 9.704 -7.686 10.814 1.00 0.00 O ATOM 766 CB PRO A 54 9.733 -4.769 10.574 1.00 0.00 C ATOM 767 CG PRO A 54 9.678 -3.939 11.810 1.00 0.00 C ATOM 768 CD PRO A 54 8.219 -3.684 12.073 1.00 0.00 C ATOM 0 HA PRO A 54 8.048 -5.858 9.651 1.00 0.00 H new ATOM 0 HB2 PRO A 54 10.633 -5.383 10.549 1.00 0.00 H new ATOM 0 HB3 PRO A 54 9.747 -4.147 9.679 1.00 0.00 H new ATOM 0 HG2 PRO A 54 10.141 -4.458 12.649 1.00 0.00 H new ATOM 0 HG3 PRO A 54 10.220 -3.003 11.676 1.00 0.00 H new ATOM 0 HD2 PRO A 54 8.008 -3.621 13.141 1.00 0.00 H new ATOM 0 HD3 PRO A 54 7.888 -2.746 11.626 1.00 0.00 H new ATOM 776 N GLY A 55 8.013 -7.368 12.263 1.00 0.00 N ATOM 777 CA GLY A 55 8.223 -8.643 12.923 1.00 0.00 C ATOM 778 C GLY A 55 6.931 -9.256 13.426 1.00 0.00 C ATOM 779 O GLY A 55 6.908 -9.897 14.476 1.00 0.00 O ATOM 0 H GLY A 55 7.246 -6.811 12.640 1.00 0.00 H new ATOM 0 HA2 GLY A 55 8.703 -9.333 12.229 1.00 0.00 H new ATOM 0 HA3 GLY A 55 8.907 -8.507 13.761 1.00 0.00 H new ATOM 783 N GLY A 56 5.852 -9.058 12.675 1.00 0.00 N ATOM 784 CA GLY A 56 4.565 -9.601 13.068 1.00 0.00 C ATOM 785 C GLY A 56 3.492 -9.363 12.024 1.00 0.00 C ATOM 786 O GLY A 56 2.390 -8.920 12.347 1.00 0.00 O ATOM 0 H GLY A 56 5.846 -8.531 11.802 1.00 0.00 H new ATOM 0 HA2 GLY A 56 4.665 -10.672 13.245 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.256 -9.150 14.011 1.00 0.00 H new ATOM 790 N TYR A 57 3.815 -9.655 10.769 1.00 0.00 N ATOM 791 CA TYR A 57 2.871 -9.465 9.674 1.00 0.00 C ATOM 792 C TYR A 57 3.245 -10.334 8.476 1.00 0.00 C ATOM 793 O TYR A 57 4.383 -10.788 8.357 1.00 0.00 O ATOM 794 CB TYR A 57 2.829 -7.994 9.258 1.00 0.00 C ATOM 795 CG TYR A 57 3.850 -7.634 8.202 1.00 0.00 C ATOM 796 CD1 TYR A 57 5.194 -7.494 8.526 1.00 0.00 C ATOM 797 CD2 TYR A 57 3.471 -7.434 6.880 1.00 0.00 C ATOM 798 CE1 TYR A 57 6.130 -7.165 7.565 1.00 0.00 C ATOM 799 CE2 TYR A 57 4.400 -7.105 5.913 1.00 0.00 C ATOM 800 CZ TYR A 57 5.729 -6.971 6.260 1.00 0.00 C ATOM 801 OH TYR A 57 6.658 -6.644 5.300 1.00 0.00 O ATOM 0 H TYR A 57 4.723 -10.024 10.485 1.00 0.00 H new ATOM 0 HA TYR A 57 1.883 -9.765 10.023 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.833 -7.759 8.883 1.00 0.00 H new ATOM 0 HB3 TYR A 57 2.993 -7.372 10.138 1.00 0.00 H new ATOM 0 HD1 TYR A 57 5.512 -7.645 9.547 1.00 0.00 H new ATOM 0 HD2 TYR A 57 2.432 -7.538 6.604 1.00 0.00 H new ATOM 0 HE1 TYR A 57 7.171 -7.060 7.834 1.00 0.00 H new ATOM 0 HE2 TYR A 57 4.088 -6.953 4.890 1.00 0.00 H new ATOM 0 HH TYR A 57 6.211 -6.544 4.433 1.00 0.00 H new ATOM 811 N GLU A 58 2.279 -10.558 7.591 1.00 0.00 N ATOM 812 CA GLU A 58 2.506 -11.372 6.403 1.00 0.00 C ATOM 813 C GLU A 58 1.608 -10.921 5.254 1.00 0.00 C ATOM 814 O GLU A 58 0.517 -10.397 5.476 1.00 0.00 O ATOM 815 CB GLU A 58 2.253 -12.849 6.713 1.00 0.00 C ATOM 816 CG GLU A 58 3.479 -13.580 7.234 1.00 0.00 C ATOM 817 CD GLU A 58 4.396 -14.049 6.121 1.00 0.00 C ATOM 818 OE1 GLU A 58 3.879 -14.530 5.091 1.00 0.00 O ATOM 819 OE2 GLU A 58 5.629 -13.937 6.281 1.00 0.00 O ATOM 0 H GLU A 58 1.332 -10.187 7.674 1.00 0.00 H new ATOM 0 HA GLU A 58 3.545 -11.245 6.100 1.00 0.00 H new ATOM 0 HB2 GLU A 58 1.454 -12.925 7.451 1.00 0.00 H new ATOM 0 HB3 GLU A 58 1.901 -13.346 5.809 1.00 0.00 H new ATOM 0 HG2 GLU A 58 4.033 -12.921 7.903 1.00 0.00 H new ATOM 0 HG3 GLU A 58 3.161 -14.440 7.824 1.00 0.00 H new ATOM 826 N GLN A 59 2.077 -11.127 4.028 1.00 0.00 N ATOM 827 CA GLN A 59 1.317 -10.740 2.845 1.00 0.00 C ATOM 828 C GLN A 59 0.763 -11.967 2.129 1.00 0.00 C ATOM 829 O GLN A 59 1.498 -12.692 1.457 1.00 0.00 O ATOM 830 CB GLN A 59 2.196 -9.931 1.890 1.00 0.00 C ATOM 831 CG GLN A 59 1.557 -9.689 0.532 1.00 0.00 C ATOM 832 CD GLN A 59 2.581 -9.471 -0.564 1.00 0.00 C ATOM 833 OE1 GLN A 59 3.787 -9.542 -0.326 1.00 0.00 O ATOM 834 NE2 GLN A 59 2.105 -9.203 -1.774 1.00 0.00 N ATOM 0 H GLN A 59 2.979 -11.559 3.828 1.00 0.00 H new ATOM 0 HA GLN A 59 0.480 -10.122 3.168 1.00 0.00 H new ATOM 0 HB2 GLN A 59 2.428 -8.970 2.349 1.00 0.00 H new ATOM 0 HB3 GLN A 59 3.142 -10.454 1.749 1.00 0.00 H new ATOM 0 HG2 GLN A 59 0.929 -10.542 0.273 1.00 0.00 H new ATOM 0 HG3 GLN A 59 0.904 -8.819 0.592 1.00 0.00 H new ATOM 0 HE21 GLN A 59 1.098 -9.154 -1.926 1.00 0.00 H new ATOM 0 HE22 GLN A 59 2.747 -9.046 -2.551 1.00 0.00 H new ATOM 843 N HIS A 60 -0.538 -12.196 2.277 1.00 0.00 N ATOM 844 CA HIS A 60 -1.191 -13.336 1.644 1.00 0.00 C ATOM 845 C HIS A 60 -0.977 -13.315 0.134 1.00 0.00 C ATOM 846 O HIS A 60 -1.357 -12.371 -0.559 1.00 0.00 O ATOM 847 CB HIS A 60 -2.687 -13.333 1.958 1.00 0.00 C ATOM 848 CG HIS A 60 -3.355 -14.650 1.708 1.00 0.00 C ATOM 849 ND1 HIS A 60 -4.066 -14.928 0.560 1.00 0.00 N ATOM 850 CD2 HIS A 60 -3.415 -15.770 2.466 1.00 0.00 C ATOM 851 CE1 HIS A 60 -4.536 -16.161 0.623 1.00 0.00 C ATOM 852 NE2 HIS A 60 -4.154 -16.694 1.769 1.00 0.00 N ATOM 0 H HIS A 60 -1.161 -11.607 2.830 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.745 -14.247 2.044 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.830 -13.055 3.002 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -3.175 -12.567 1.355 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -4.207 -14.282 -0.217 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -2.965 -15.911 3.438 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -5.131 -16.650 -0.134 1.00 0.00 H new ATOM 860 N PRO A 61 -0.351 -14.380 -0.391 1.00 0.00 N ATOM 861 CA PRO A 61 -0.072 -14.507 -1.824 1.00 0.00 C ATOM 862 C PRO A 61 -1.339 -14.724 -2.645 1.00 0.00 C ATOM 863 O PRO A 61 -1.398 -14.364 -3.820 1.00 0.00 O ATOM 864 CB PRO A 61 0.832 -15.740 -1.901 1.00 0.00 C ATOM 865 CG PRO A 61 0.487 -16.539 -0.692 1.00 0.00 C ATOM 866 CD PRO A 61 0.130 -15.542 0.375 1.00 0.00 C ATOM 0 HA PRO A 61 0.380 -13.603 -2.233 1.00 0.00 H new ATOM 0 HB2 PRO A 61 0.652 -16.307 -2.815 1.00 0.00 H new ATOM 0 HB3 PRO A 61 1.885 -15.459 -1.903 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -0.347 -17.211 -0.893 1.00 0.00 H new ATOM 0 HG3 PRO A 61 1.328 -17.159 -0.381 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -0.639 -15.928 1.045 1.00 0.00 H new ATOM 0 HD3 PRO A 61 0.992 -15.288 0.992 1.00 0.00 H new ATOM 874 N GLY A 62 -2.351 -15.314 -2.017 1.00 0.00 N ATOM 875 CA GLY A 62 -3.604 -15.568 -2.705 1.00 0.00 C ATOM 876 C GLY A 62 -4.106 -14.354 -3.461 1.00 0.00 C ATOM 877 O GLY A 62 -4.062 -14.318 -4.691 1.00 0.00 O ATOM 0 H GLY A 62 -2.326 -15.621 -1.045 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -3.472 -16.396 -3.401 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -4.357 -15.878 -1.980 1.00 0.00 H new ATOM 881 N ASP A 63 -4.587 -13.358 -2.725 1.00 0.00 N ATOM 882 CA ASP A 63 -5.101 -12.137 -3.333 1.00 0.00 C ATOM 883 C ASP A 63 -3.967 -11.164 -3.640 1.00 0.00 C ATOM 884 O ASP A 63 -3.852 -10.661 -4.757 1.00 0.00 O ATOM 885 CB ASP A 63 -6.124 -11.473 -2.410 1.00 0.00 C ATOM 886 CG ASP A 63 -7.177 -10.696 -3.176 1.00 0.00 C ATOM 887 OD1 ASP A 63 -6.892 -10.277 -4.317 1.00 0.00 O ATOM 888 OD2 ASP A 63 -8.286 -10.509 -2.634 1.00 0.00 O ATOM 0 H ASP A 63 -4.632 -13.373 -1.706 1.00 0.00 H new ATOM 0 HA ASP A 63 -5.589 -12.405 -4.270 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -6.610 -12.236 -1.803 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -5.608 -10.801 -1.724 1.00 0.00 H new ATOM 893 N GLY A 64 -3.132 -10.902 -2.640 1.00 0.00 N ATOM 894 CA GLY A 64 -2.019 -9.989 -2.822 1.00 0.00 C ATOM 895 C GLY A 64 -2.127 -8.759 -1.943 1.00 0.00 C ATOM 896 O GLY A 64 -1.937 -7.635 -2.408 1.00 0.00 O ATOM 0 H GLY A 64 -3.206 -11.306 -1.706 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -1.087 -10.509 -2.601 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -1.972 -9.682 -3.867 1.00 0.00 H new ATOM 900 N HIS A 65 -2.434 -8.971 -0.667 1.00 0.00 N ATOM 901 CA HIS A 65 -2.569 -7.870 0.280 1.00 0.00 C ATOM 902 C HIS A 65 -1.722 -8.118 1.525 1.00 0.00 C ATOM 903 O HIS A 65 -0.997 -9.109 1.608 1.00 0.00 O ATOM 904 CB HIS A 65 -4.034 -7.686 0.675 1.00 0.00 C ATOM 905 CG HIS A 65 -4.844 -6.955 -0.351 1.00 0.00 C ATOM 906 ND1 HIS A 65 -5.085 -5.598 -0.293 1.00 0.00 N ATOM 907 CD2 HIS A 65 -5.468 -7.399 -1.467 1.00 0.00 C ATOM 908 CE1 HIS A 65 -5.823 -5.240 -1.328 1.00 0.00 C ATOM 909 NE2 HIS A 65 -6.069 -6.314 -2.057 1.00 0.00 N ATOM 0 H HIS A 65 -2.594 -9.895 -0.265 1.00 0.00 H new ATOM 0 HA HIS A 65 -2.214 -6.961 -0.205 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -4.481 -8.665 0.848 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.082 -7.142 1.618 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -5.489 -8.417 -1.827 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -6.167 -4.239 -1.542 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -6.616 -6.334 -2.918 1.00 0.00 H new ATOM 917 N PHE A 66 -1.818 -7.210 2.490 1.00 0.00 N ATOM 918 CA PHE A 66 -1.059 -7.328 3.730 1.00 0.00 C ATOM 919 C PHE A 66 -1.994 -7.441 4.931 1.00 0.00 C ATOM 920 O PHE A 66 -2.840 -6.576 5.156 1.00 0.00 O ATOM 921 CB PHE A 66 -0.131 -6.124 3.902 1.00 0.00 C ATOM 922 CG PHE A 66 1.015 -6.107 2.932 1.00 0.00 C ATOM 923 CD1 PHE A 66 2.191 -6.782 3.216 1.00 0.00 C ATOM 924 CD2 PHE A 66 0.917 -5.414 1.736 1.00 0.00 C ATOM 925 CE1 PHE A 66 3.248 -6.768 2.325 1.00 0.00 C ATOM 926 CE2 PHE A 66 1.970 -5.398 0.841 1.00 0.00 C ATOM 927 CZ PHE A 66 3.137 -6.074 1.137 1.00 0.00 C ATOM 0 H PHE A 66 -2.414 -6.384 2.438 1.00 0.00 H new ATOM 0 HA PHE A 66 -0.457 -8.235 3.674 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -0.711 -5.209 3.783 1.00 0.00 H new ATOM 0 HB3 PHE A 66 0.263 -6.122 4.918 1.00 0.00 H new ATOM 0 HD1 PHE A 66 2.283 -7.326 4.145 1.00 0.00 H new ATOM 0 HD2 PHE A 66 0.008 -4.881 1.501 1.00 0.00 H new ATOM 0 HE1 PHE A 66 4.159 -7.299 2.558 1.00 0.00 H new ATOM 0 HE2 PHE A 66 1.880 -4.857 -0.089 1.00 0.00 H new ATOM 0 HZ PHE A 66 3.962 -6.060 0.440 1.00 0.00 H new ATOM 937 N TYR A 67 -1.833 -8.513 5.699 1.00 0.00 N ATOM 938 CA TYR A 67 -2.664 -8.741 6.875 1.00 0.00 C ATOM 939 C TYR A 67 -1.812 -9.155 8.072 1.00 0.00 C ATOM 940 O TYR A 67 -0.666 -9.578 7.917 1.00 0.00 O ATOM 941 CB TYR A 67 -3.712 -9.817 6.585 1.00 0.00 C ATOM 942 CG TYR A 67 -4.533 -9.544 5.345 1.00 0.00 C ATOM 943 CD1 TYR A 67 -5.667 -8.743 5.402 1.00 0.00 C ATOM 944 CD2 TYR A 67 -4.176 -10.087 4.117 1.00 0.00 C ATOM 945 CE1 TYR A 67 -6.421 -8.490 4.273 1.00 0.00 C ATOM 946 CE2 TYR A 67 -4.923 -9.839 2.982 1.00 0.00 C ATOM 947 CZ TYR A 67 -6.044 -9.040 3.065 1.00 0.00 C ATOM 948 OH TYR A 67 -6.792 -8.792 1.937 1.00 0.00 O ATOM 0 H TYR A 67 -1.135 -9.237 5.528 1.00 0.00 H new ATOM 0 HA TYR A 67 -3.170 -7.806 7.117 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -3.212 -10.779 6.475 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -4.380 -9.902 7.442 1.00 0.00 H new ATOM 0 HD1 TYR A 67 -5.964 -8.311 6.346 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -3.299 -10.714 4.049 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -7.300 -7.866 4.335 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -4.631 -10.268 2.035 1.00 0.00 H new ATOM 0 HH TYR A 67 -7.214 -7.911 2.012 1.00 0.00 H new ATOM 958 N CYS A 68 -2.381 -9.029 9.266 1.00 0.00 N ATOM 959 CA CYS A 68 -1.676 -9.389 10.491 1.00 0.00 C ATOM 960 C CYS A 68 -1.579 -10.905 10.637 1.00 0.00 C ATOM 961 O CYS A 68 -2.191 -11.654 9.874 1.00 0.00 O ATOM 962 CB CYS A 68 -2.387 -8.793 11.707 1.00 0.00 C ATOM 963 SG CYS A 68 -4.037 -9.498 12.024 1.00 0.00 S ATOM 0 H CYS A 68 -3.328 -8.680 9.412 1.00 0.00 H new ATOM 0 HA CYS A 68 -0.667 -8.982 10.433 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -1.764 -8.944 12.589 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -2.485 -7.717 11.566 1.00 0.00 H new ATOM 0 HG CYS A 68 -4.867 -8.543 12.321 1.00 0.00 H new ATOM 968 N LEU A 69 -0.808 -11.351 11.622 1.00 0.00 N ATOM 969 CA LEU A 69 -0.630 -12.777 11.870 1.00 0.00 C ATOM 970 C LEU A 69 -1.819 -13.349 12.635 1.00 0.00 C ATOM 971 O LEU A 69 -1.745 -14.447 13.185 1.00 0.00 O ATOM 972 CB LEU A 69 0.661 -13.022 12.653 1.00 0.00 C ATOM 973 CG LEU A 69 1.917 -12.343 12.107 1.00 0.00 C ATOM 974 CD1 LEU A 69 3.134 -12.728 12.932 1.00 0.00 C ATOM 975 CD2 LEU A 69 2.125 -12.705 10.643 1.00 0.00 C ATOM 0 H LEU A 69 -0.296 -10.745 12.263 1.00 0.00 H new ATOM 0 HA LEU A 69 -0.564 -13.283 10.907 1.00 0.00 H new ATOM 0 HB2 LEU A 69 0.509 -12.688 13.679 1.00 0.00 H new ATOM 0 HB3 LEU A 69 0.841 -14.096 12.691 1.00 0.00 H new ATOM 0 HG LEU A 69 1.783 -11.264 12.178 1.00 0.00 H new ATOM 0 HD11 LEU A 69 4.018 -12.235 12.528 1.00 0.00 H new ATOM 0 HD12 LEU A 69 2.986 -12.417 13.966 1.00 0.00 H new ATOM 0 HD13 LEU A 69 3.272 -13.809 12.894 1.00 0.00 H new ATOM 0 HD21 LEU A 69 3.024 -12.213 10.271 1.00 0.00 H new ATOM 0 HD22 LEU A 69 2.237 -13.785 10.548 1.00 0.00 H new ATOM 0 HD23 LEU A 69 1.264 -12.377 10.061 1.00 0.00 H new ATOM 987 N GLN A 70 -2.915 -12.597 12.664 1.00 0.00 N ATOM 988 CA GLN A 70 -4.120 -13.030 13.361 1.00 0.00 C ATOM 989 C GLN A 70 -5.333 -12.973 12.439 1.00 0.00 C ATOM 990 O GLN A 70 -6.397 -13.503 12.761 1.00 0.00 O ATOM 991 CB GLN A 70 -4.362 -12.160 14.596 1.00 0.00 C ATOM 992 CG GLN A 70 -5.574 -12.582 15.410 1.00 0.00 C ATOM 993 CD GLN A 70 -5.863 -11.637 16.560 1.00 0.00 C ATOM 994 OE1 GLN A 70 -6.304 -10.506 16.353 1.00 0.00 O ATOM 995 NE2 GLN A 70 -5.614 -12.096 17.781 1.00 0.00 N ATOM 0 H GLN A 70 -2.993 -11.685 12.213 1.00 0.00 H new ATOM 0 HA GLN A 70 -3.974 -14.063 13.676 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -3.478 -12.194 15.233 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -4.489 -11.124 14.281 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -6.446 -12.631 14.758 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -5.412 -13.586 15.802 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -5.249 -13.040 17.906 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -5.788 -11.504 18.594 1.00 0.00 H new ATOM 1004 N HIS A 71 -5.166 -12.326 11.289 1.00 0.00 N ATOM 1005 CA HIS A 71 -6.248 -12.199 10.319 1.00 0.00 C ATOM 1006 C HIS A 71 -5.830 -12.762 8.964 1.00 0.00 C ATOM 1007 O HIS A 71 -6.674 -13.060 8.117 1.00 0.00 O ATOM 1008 CB HIS A 71 -6.659 -10.734 10.171 1.00 0.00 C ATOM 1009 CG HIS A 71 -7.587 -10.261 11.248 1.00 0.00 C ATOM 1010 ND1 HIS A 71 -7.946 -8.939 11.404 1.00 0.00 N ATOM 1011 CD2 HIS A 71 -8.232 -10.942 12.223 1.00 0.00 C ATOM 1012 CE1 HIS A 71 -8.770 -8.827 12.431 1.00 0.00 C ATOM 1013 NE2 HIS A 71 -8.960 -10.029 12.945 1.00 0.00 N ATOM 0 H HIS A 71 -4.292 -11.882 11.007 1.00 0.00 H new ATOM 0 HA HIS A 71 -7.100 -12.772 10.684 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -5.764 -10.112 10.175 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -7.139 -10.596 9.202 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -8.183 -12.006 12.400 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -9.213 -7.909 12.789 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -9.551 -10.244 13.748 1.00 0.00 H new ATOM 1021 N LEU A 72 -4.525 -12.904 8.765 1.00 0.00 N ATOM 1022 CA LEU A 72 -3.995 -13.431 7.511 1.00 0.00 C ATOM 1023 C LEU A 72 -4.728 -14.705 7.103 1.00 0.00 C ATOM 1024 O LEU A 72 -4.708 -15.714 7.808 1.00 0.00 O ATOM 1025 CB LEU A 72 -2.497 -13.711 7.646 1.00 0.00 C ATOM 1026 CG LEU A 72 -1.765 -14.083 6.356 1.00 0.00 C ATOM 1027 CD1 LEU A 72 -1.231 -12.837 5.667 1.00 0.00 C ATOM 1028 CD2 LEU A 72 -0.636 -15.060 6.646 1.00 0.00 C ATOM 0 H LEU A 72 -3.814 -12.662 9.455 1.00 0.00 H new ATOM 0 HA LEU A 72 -4.150 -12.681 6.735 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -2.019 -12.827 8.069 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -2.362 -14.521 8.363 1.00 0.00 H new ATOM 0 HG LEU A 72 -2.474 -14.568 5.685 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.713 -13.121 4.751 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -2.060 -12.172 5.424 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -0.537 -12.323 6.332 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -0.126 -15.313 5.716 1.00 0.00 H new ATOM 0 HD22 LEU A 72 0.073 -14.602 7.335 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -1.045 -15.966 7.094 1.00 0.00 H new ATOM 1040 N PRO A 73 -5.388 -14.660 5.937 1.00 0.00 N ATOM 1041 CA PRO A 73 -6.137 -15.804 5.407 1.00 0.00 C ATOM 1042 C PRO A 73 -5.222 -16.938 4.958 1.00 0.00 C ATOM 1043 O PRO A 73 -4.006 -16.874 5.136 1.00 0.00 O ATOM 1044 CB PRO A 73 -6.884 -15.213 4.208 1.00 0.00 C ATOM 1045 CG PRO A 73 -6.061 -14.046 3.786 1.00 0.00 C ATOM 1046 CD PRO A 73 -5.453 -13.490 5.045 1.00 0.00 C ATOM 0 HA PRO A 73 -6.791 -16.247 6.158 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -6.980 -15.942 3.403 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -7.893 -14.907 4.482 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -5.288 -14.349 3.080 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -6.674 -13.297 3.285 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -4.465 -13.069 4.862 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -6.065 -12.694 5.470 1.00 0.00 H new ATOM 1054 N GLN A 74 -5.815 -17.975 4.375 1.00 0.00 N ATOM 1055 CA GLN A 74 -5.052 -19.124 3.901 1.00 0.00 C ATOM 1056 C GLN A 74 -5.786 -19.835 2.768 1.00 0.00 C ATOM 1057 O GLN A 74 -6.970 -20.152 2.884 1.00 0.00 O ATOM 1058 CB GLN A 74 -4.794 -20.100 5.050 1.00 0.00 C ATOM 1059 CG GLN A 74 -3.488 -19.845 5.783 1.00 0.00 C ATOM 1060 CD GLN A 74 -2.272 -20.083 4.910 1.00 0.00 C ATOM 1061 OE1 GLN A 74 -2.053 -21.191 4.420 1.00 0.00 O ATOM 1062 NE2 GLN A 74 -1.472 -19.042 4.711 1.00 0.00 N ATOM 0 H GLN A 74 -6.821 -18.043 4.220 1.00 0.00 H new ATOM 0 HA GLN A 74 -4.097 -18.763 3.520 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -5.618 -20.037 5.761 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -4.788 -21.117 4.657 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -3.474 -18.817 6.146 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -3.435 -20.493 6.658 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -1.692 -18.141 5.137 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -0.638 -19.143 4.133 1.00 0.00 H new