USER MOD reduce.3.24.130724 H: found=0, std=0, add=618, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 616 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 29 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 92 LYS NZ :NH3+ -114:sc= 0 (180deg=-0.0596) USER MOD Set 2.1: A 21 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 25 ASN : amide:sc= -2.03! K(o=-1.9!,f=-1.1) USER MOD Set 2.3: A 27 THR OG1 : rot 136:sc= 0.152 USER MOD Single : A 19 ASN : amide:sc= -1.01! X(o=-1!,f=-0.78) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 47:sc= -0.015 USER MOD Single : A 30 CYS SG : rot -157:sc= 0.0157 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.837 USER MOD Single : A 40 GLN : amide:sc= -0.12 X(o=-0.12,f=-0.011) USER MOD Single : A 42 MET CE :methyl 168:sc= -3.43 (180deg=-3.9!) USER MOD Single : A 44 GLN : amide:sc= -0.0577 X(o=-0.058,f=-0.32) USER MOD Single : A 45 THR OG1 : rot 80:sc= 0.0666 USER MOD Single : A 47 SER OG : rot 66:sc= 1.29 USER MOD Single : A 51 GLN : amide:sc= -0.119 K(o=-0.12,f=-1.8!) USER MOD Single : A 53 MET CE :methyl -95:sc= -1.41 (180deg=-3) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot -71:sc= 1.53 USER MOD Single : A 64 SER OG : rot -110:sc= -0.78 USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 HIS : no HE2:sc= -3.69 K(o=-3.7,f=-6.5!) USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 76 HIS : no HD1:sc= 0 X(o=0,f=-0.061) USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 82 ASN : amide:sc= -0.1 X(o=-0.1,f=-0.28) USER MOD Single : A 84 THR OG1 : rot -60:sc= -0.685 USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD Single : A 89 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 93 CYS SG : rot -170:sc= -2.41 USER MOD Single : A 94 TYR OH : rot 30:sc=-0.00117 USER MOD ----------------------------------------------------------------- ATOM 176 N PHE A 14 -12.258 1.927 11.954 1.00 0.00 N ATOM 177 CA PHE A 14 -12.206 3.255 11.354 1.00 0.00 C ATOM 178 C PHE A 14 -12.041 4.330 12.425 1.00 0.00 C ATOM 179 O PHE A 14 -11.305 5.297 12.240 1.00 0.00 O ATOM 180 CB PHE A 14 -13.472 3.520 10.540 1.00 0.00 C ATOM 181 CG PHE A 14 -13.572 4.929 10.028 1.00 0.00 C ATOM 182 CD1 PHE A 14 -12.882 5.318 8.893 1.00 0.00 C ATOM 183 CD2 PHE A 14 -14.359 5.864 10.683 1.00 0.00 C ATOM 184 CE1 PHE A 14 -12.971 6.614 8.419 1.00 0.00 C ATOM 185 CE2 PHE A 14 -14.453 7.160 10.214 1.00 0.00 C ATOM 186 CZ PHE A 14 -13.757 7.536 9.082 1.00 0.00 C ATOM 0 HA PHE A 14 -11.342 3.293 10.691 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -13.502 2.832 9.695 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -14.344 3.304 11.158 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -12.266 4.600 8.371 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -14.904 5.576 11.570 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -12.427 6.905 7.532 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -15.070 7.879 10.732 1.00 0.00 H new ATOM 0 HZ PHE A 14 -13.827 8.550 8.716 1.00 0.00 H new ATOM 196 N GLU A 15 -12.733 4.150 13.546 1.00 0.00 N ATOM 197 CA GLU A 15 -12.666 5.105 14.646 1.00 0.00 C ATOM 198 C GLU A 15 -11.281 5.097 15.288 1.00 0.00 C ATOM 199 O GLU A 15 -10.846 6.097 15.861 1.00 0.00 O ATOM 200 CB GLU A 15 -13.729 4.781 15.698 1.00 0.00 C ATOM 201 CG GLU A 15 -15.151 4.849 15.166 1.00 0.00 C ATOM 202 CD GLU A 15 -16.186 4.528 16.227 1.00 0.00 C ATOM 203 OE1 GLU A 15 -16.060 3.468 16.876 1.00 0.00 O ATOM 204 OE2 GLU A 15 -17.121 5.334 16.409 1.00 0.00 O ATOM 0 H GLU A 15 -13.346 3.352 13.716 1.00 0.00 H new ATOM 0 HA GLU A 15 -12.856 6.100 14.243 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -13.545 3.782 16.093 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -13.628 5.477 16.531 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -15.340 5.847 14.770 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -15.258 4.151 14.336 1.00 0.00 H new ATOM 211 N ASP A 16 -10.595 3.964 15.187 1.00 0.00 N ATOM 212 CA ASP A 16 -9.260 3.827 15.758 1.00 0.00 C ATOM 213 C ASP A 16 -8.202 4.363 14.799 1.00 0.00 C ATOM 214 O ASP A 16 -7.129 4.794 15.221 1.00 0.00 O ATOM 215 CB ASP A 16 -8.971 2.360 16.086 1.00 0.00 C ATOM 216 CG ASP A 16 -8.312 2.189 17.440 1.00 0.00 C ATOM 217 OD1 ASP A 16 -8.512 3.061 18.311 1.00 0.00 O ATOM 218 OD2 ASP A 16 -7.598 1.183 17.629 1.00 0.00 O ATOM 0 H ASP A 16 -10.941 3.128 14.716 1.00 0.00 H new ATOM 0 HA ASP A 16 -9.222 4.412 16.677 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.903 1.796 16.065 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -8.326 1.939 15.315 1.00 0.00 H new ATOM 223 N VAL A 17 -8.513 4.335 13.507 1.00 0.00 N ATOM 224 CA VAL A 17 -7.588 4.819 12.488 1.00 0.00 C ATOM 225 C VAL A 17 -7.686 6.333 12.332 1.00 0.00 C ATOM 226 O VAL A 17 -6.680 7.013 12.130 1.00 0.00 O ATOM 227 CB VAL A 17 -7.858 4.155 11.125 1.00 0.00 C ATOM 228 CG1 VAL A 17 -6.923 4.715 10.063 1.00 0.00 C ATOM 229 CG2 VAL A 17 -7.714 2.645 11.230 1.00 0.00 C ATOM 0 H VAL A 17 -9.397 3.983 13.141 1.00 0.00 H new ATOM 0 HA VAL A 17 -6.584 4.555 12.820 1.00 0.00 H new ATOM 0 HB VAL A 17 -8.882 4.380 10.828 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -7.129 4.234 9.107 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.080 5.790 9.970 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.889 4.523 10.351 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -7.908 2.192 10.258 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -6.702 2.397 11.550 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -8.429 2.261 11.958 1.00 0.00 H new ATOM 239 N VAL A 18 -8.905 6.855 12.428 1.00 0.00 N ATOM 240 CA VAL A 18 -9.135 8.289 12.300 1.00 0.00 C ATOM 241 C VAL A 18 -8.747 9.024 13.578 1.00 0.00 C ATOM 242 O VAL A 18 -9.496 9.866 14.072 1.00 0.00 O ATOM 243 CB VAL A 18 -10.608 8.594 11.971 1.00 0.00 C ATOM 244 CG1 VAL A 18 -10.975 8.042 10.602 1.00 0.00 C ATOM 245 CG2 VAL A 18 -11.522 8.026 13.047 1.00 0.00 C ATOM 0 H VAL A 18 -9.748 6.306 12.594 1.00 0.00 H new ATOM 0 HA VAL A 18 -8.508 8.638 11.480 1.00 0.00 H new ATOM 0 HB VAL A 18 -10.741 9.676 11.947 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -12.020 8.267 10.387 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -10.341 8.501 9.843 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -10.828 6.962 10.594 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -12.559 8.251 12.799 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -11.388 6.946 13.105 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -11.274 8.474 14.009 1.00 0.00 H new ATOM 255 N ASN A 19 -7.572 8.700 14.107 1.00 0.00 N ATOM 256 CA ASN A 19 -7.084 9.329 15.330 1.00 0.00 C ATOM 257 C ASN A 19 -5.614 9.000 15.562 1.00 0.00 C ATOM 258 O ASN A 19 -4.847 9.838 16.035 1.00 0.00 O ATOM 259 CB ASN A 19 -7.917 8.874 16.530 1.00 0.00 C ATOM 260 CG ASN A 19 -8.821 9.972 17.056 1.00 0.00 C ATOM 261 OD1 ASN A 19 -8.429 10.751 17.925 1.00 0.00 O ATOM 262 ND2 ASN A 19 -10.039 10.039 16.530 1.00 0.00 N ATOM 0 H ASN A 19 -6.940 8.006 13.709 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.182 10.409 15.217 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -8.523 8.015 16.243 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.251 8.543 17.327 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.692 10.757 16.844 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -10.322 9.372 15.812 1.00 0.00 H new ATOM 269 N GLN A 20 -5.228 7.773 15.226 1.00 0.00 N ATOM 270 CA GLN A 20 -3.849 7.332 15.400 1.00 0.00 C ATOM 271 C GLN A 20 -2.873 8.470 15.116 1.00 0.00 C ATOM 272 O GLN A 20 -1.885 8.645 15.828 1.00 0.00 O ATOM 273 CB GLN A 20 -3.550 6.148 14.477 1.00 0.00 C ATOM 274 CG GLN A 20 -4.062 4.819 15.009 1.00 0.00 C ATOM 275 CD GLN A 20 -3.046 3.703 14.867 1.00 0.00 C ATOM 276 OE1 GLN A 20 -2.088 3.619 15.637 1.00 0.00 O ATOM 277 NE2 GLN A 20 -3.249 2.839 13.880 1.00 0.00 N ATOM 0 H GLN A 20 -5.850 7.067 14.832 1.00 0.00 H new ATOM 0 HA GLN A 20 -3.723 7.019 16.436 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.998 6.336 13.501 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.473 6.079 14.325 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.328 4.931 16.060 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -4.973 4.546 14.477 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -4.056 2.947 13.266 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -2.598 2.067 13.736 1.00 0.00 H new ATOM 286 N SER A 21 -3.160 9.242 14.072 1.00 0.00 N ATOM 287 CA SER A 21 -2.306 10.362 13.693 1.00 0.00 C ATOM 288 C SER A 21 -3.108 11.658 13.626 1.00 0.00 C ATOM 289 O SER A 21 -4.279 11.657 13.248 1.00 0.00 O ATOM 290 CB SER A 21 -1.642 10.089 12.342 1.00 0.00 C ATOM 291 OG SER A 21 -0.241 10.293 12.412 1.00 0.00 O ATOM 0 H SER A 21 -3.976 9.112 13.474 1.00 0.00 H new ATOM 0 HA SER A 21 -1.533 10.472 14.454 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.849 9.065 12.032 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.071 10.744 11.584 1.00 0.00 H new ATOM 0 HG SER A 21 0.160 10.111 11.537 1.00 0.00 H new ATOM 297 N SER A 22 -2.467 12.763 13.995 1.00 0.00 N ATOM 298 CA SER A 22 -3.121 14.066 13.981 1.00 0.00 C ATOM 299 C SER A 22 -4.103 14.169 12.818 1.00 0.00 C ATOM 300 O SER A 22 -3.936 13.538 11.773 1.00 0.00 O ATOM 301 CB SER A 22 -2.079 15.182 13.882 1.00 0.00 C ATOM 302 OG SER A 22 -1.751 15.689 15.164 1.00 0.00 O ATOM 0 H SER A 22 -1.496 12.782 14.307 1.00 0.00 H new ATOM 0 HA SER A 22 -3.675 14.176 14.913 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.180 14.802 13.397 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.463 15.988 13.256 1.00 0.00 H new ATOM 0 HG SER A 22 -1.082 16.400 15.073 1.00 0.00 H new ATOM 308 N PRO A 23 -5.154 14.982 13.003 1.00 0.00 N ATOM 309 CA PRO A 23 -6.185 15.188 11.980 1.00 0.00 C ATOM 310 C PRO A 23 -5.664 15.971 10.781 1.00 0.00 C ATOM 311 O PRO A 23 -6.088 15.746 9.647 1.00 0.00 O ATOM 312 CB PRO A 23 -7.260 15.989 12.718 1.00 0.00 C ATOM 313 CG PRO A 23 -6.528 16.688 13.812 1.00 0.00 C ATOM 314 CD PRO A 23 -5.416 15.764 14.222 1.00 0.00 C ATOM 0 HA PRO A 23 -6.545 14.245 11.567 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -7.751 16.700 12.053 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.037 15.336 13.116 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.134 17.645 13.469 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.190 16.899 14.652 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.533 16.316 14.543 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.711 15.124 15.054 1.00 0.00 H new ATOM 322 N LYS A 24 -4.742 16.893 11.038 1.00 0.00 N ATOM 323 CA LYS A 24 -4.161 17.710 9.979 1.00 0.00 C ATOM 324 C LYS A 24 -3.204 16.888 9.121 1.00 0.00 C ATOM 325 O LYS A 24 -3.282 16.910 7.894 1.00 0.00 O ATOM 326 CB LYS A 24 -3.424 18.910 10.579 1.00 0.00 C ATOM 327 CG LYS A 24 -4.347 19.937 11.210 1.00 0.00 C ATOM 328 CD LYS A 24 -3.983 20.197 12.662 1.00 0.00 C ATOM 329 CE LYS A 24 -4.094 21.674 13.009 1.00 0.00 C ATOM 330 NZ LYS A 24 -4.300 21.886 14.468 1.00 0.00 N ATOM 0 H LYS A 24 -4.381 17.093 11.971 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.971 18.070 9.345 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.721 18.554 11.332 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.837 19.393 9.798 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.293 20.869 10.648 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.378 19.587 11.149 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.640 19.619 13.312 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.966 19.853 12.850 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.189 22.191 12.691 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.924 22.116 12.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.371 22.905 14.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.177 21.414 14.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.496 21.487 14.994 1.00 0.00 H new ATOM 344 N ASN A 25 -2.301 16.165 9.776 1.00 0.00 N ATOM 345 CA ASN A 25 -1.330 15.336 9.073 1.00 0.00 C ATOM 346 C ASN A 25 -1.964 14.027 8.612 1.00 0.00 C ATOM 347 O ASN A 25 -2.158 13.106 9.406 1.00 0.00 O ATOM 348 CB ASN A 25 -0.130 15.044 9.975 1.00 0.00 C ATOM 349 CG ASN A 25 0.582 13.759 9.594 1.00 0.00 C ATOM 350 OD1 ASN A 25 1.526 13.771 8.806 1.00 0.00 O ATOM 351 ND2 ASN A 25 0.128 12.644 10.154 1.00 0.00 N ATOM 0 H ASN A 25 -2.222 16.137 10.793 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.991 15.884 8.194 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.573 15.875 9.920 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.465 14.977 11.010 1.00 0.00 H new ATOM 0 HD21 ASN A 25 0.566 11.749 9.936 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.658 12.683 10.803 1.00 0.00 H new ATOM 358 N CYS A 26 -2.283 13.952 7.325 1.00 0.00 N ATOM 359 CA CYS A 26 -2.895 12.755 6.758 1.00 0.00 C ATOM 360 C CYS A 26 -1.951 12.078 5.769 1.00 0.00 C ATOM 361 O CYS A 26 -1.792 12.531 4.635 1.00 0.00 O ATOM 362 CB CYS A 26 -4.211 13.111 6.064 1.00 0.00 C ATOM 363 SG CYS A 26 -5.205 14.334 6.948 1.00 0.00 S ATOM 0 H CYS A 26 -2.128 14.705 6.655 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.098 12.059 7.572 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.992 13.490 5.066 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.800 12.203 5.938 1.00 0.00 H new ATOM 0 HG CYS A 26 -4.449 15.327 7.312 1.00 0.00 H new ATOM 369 N THR A 27 -1.325 10.991 6.207 1.00 0.00 N ATOM 370 CA THR A 27 -0.395 10.252 5.363 1.00 0.00 C ATOM 371 C THR A 27 -0.715 8.763 5.363 1.00 0.00 C ATOM 372 O THR A 27 -1.257 8.233 6.334 1.00 0.00 O ATOM 373 CB THR A 27 1.062 10.452 5.823 1.00 0.00 C ATOM 374 OG1 THR A 27 1.266 11.810 6.228 1.00 0.00 O ATOM 375 CG2 THR A 27 2.035 10.098 4.708 1.00 0.00 C ATOM 0 H THR A 27 -1.445 10.602 7.142 1.00 0.00 H new ATOM 0 HA THR A 27 -0.507 10.644 4.352 1.00 0.00 H new ATOM 0 HB THR A 27 1.247 9.790 6.669 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.771 11.829 7.068 1.00 0.00 H new ATOM 0 HG21 THR A 27 3.057 10.247 5.056 1.00 0.00 H new ATOM 0 HG22 THR A 27 1.897 9.055 4.422 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.849 10.738 3.846 1.00 0.00 H new ATOM 383 N VAL A 28 -0.378 8.089 4.268 1.00 0.00 N ATOM 384 CA VAL A 28 -0.629 6.657 4.143 1.00 0.00 C ATOM 385 C VAL A 28 0.642 5.909 3.755 1.00 0.00 C ATOM 386 O VAL A 28 1.112 6.010 2.622 1.00 0.00 O ATOM 387 CB VAL A 28 -1.722 6.369 3.096 1.00 0.00 C ATOM 388 CG1 VAL A 28 -1.892 4.871 2.903 1.00 0.00 C ATOM 389 CG2 VAL A 28 -3.036 7.016 3.508 1.00 0.00 C ATOM 0 H VAL A 28 0.070 8.511 3.454 1.00 0.00 H new ATOM 0 HA VAL A 28 -0.969 6.308 5.118 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.414 6.801 2.144 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -2.668 4.686 2.160 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -0.951 4.439 2.561 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.179 4.412 3.849 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.797 6.803 2.758 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.353 6.615 4.471 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -2.900 8.094 3.591 1.00 0.00 H new ATOM 399 N TYR A 29 1.191 5.157 4.703 1.00 0.00 N ATOM 400 CA TYR A 29 2.408 4.393 4.461 1.00 0.00 C ATOM 401 C TYR A 29 2.081 3.008 3.910 1.00 0.00 C ATOM 402 O TYR A 29 1.585 2.142 4.632 1.00 0.00 O ATOM 403 CB TYR A 29 3.219 4.262 5.752 1.00 0.00 C ATOM 404 CG TYR A 29 4.333 3.243 5.668 1.00 0.00 C ATOM 405 CD1 TYR A 29 4.091 1.898 5.916 1.00 0.00 C ATOM 406 CD2 TYR A 29 5.627 3.627 5.338 1.00 0.00 C ATOM 407 CE1 TYR A 29 5.106 0.964 5.840 1.00 0.00 C ATOM 408 CE2 TYR A 29 6.648 2.699 5.259 1.00 0.00 C ATOM 409 CZ TYR A 29 6.383 1.369 5.512 1.00 0.00 C ATOM 410 OH TYR A 29 7.396 0.442 5.435 1.00 0.00 O ATOM 0 H TYR A 29 0.812 5.061 5.645 1.00 0.00 H new ATOM 0 HA TYR A 29 3.001 4.929 3.720 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.645 5.233 6.003 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.548 3.988 6.566 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.092 1.577 6.173 1.00 0.00 H new ATOM 0 HD2 TYR A 29 5.838 4.667 5.140 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.901 -0.078 6.036 1.00 0.00 H new ATOM 0 HE2 TYR A 29 7.648 3.013 5.000 1.00 0.00 H new ATOM 0 HH TYR A 29 8.233 0.891 5.192 1.00 0.00 H new ATOM 420 N CYS A 30 2.365 2.807 2.628 1.00 0.00 N ATOM 421 CA CYS A 30 2.101 1.527 1.978 1.00 0.00 C ATOM 422 C CYS A 30 3.391 0.737 1.793 1.00 0.00 C ATOM 423 O CYS A 30 4.292 1.159 1.069 1.00 0.00 O ATOM 424 CB CYS A 30 1.424 1.749 0.626 1.00 0.00 C ATOM 425 SG CYS A 30 0.290 0.426 0.142 1.00 0.00 S ATOM 0 H CYS A 30 2.778 3.513 2.018 1.00 0.00 H new ATOM 0 HA CYS A 30 1.433 0.951 2.619 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.875 2.690 0.657 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.192 1.853 -0.140 1.00 0.00 H new ATOM 0 HG CYS A 30 0.140 0.434 -1.149 1.00 0.00 H new ATOM 431 N GLY A 31 3.474 -0.415 2.452 1.00 0.00 N ATOM 432 CA GLY A 31 4.658 -1.248 2.347 1.00 0.00 C ATOM 433 C GLY A 31 4.323 -2.708 2.122 1.00 0.00 C ATOM 434 O GLY A 31 3.552 -3.299 2.876 1.00 0.00 O ATOM 0 H GLY A 31 2.742 -0.786 3.057 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.278 -0.890 1.525 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.249 -1.150 3.258 1.00 0.00 H new ATOM 438 N GLY A 32 4.904 -3.293 1.077 1.00 0.00 N ATOM 439 CA GLY A 32 4.648 -4.688 0.772 1.00 0.00 C ATOM 440 C GLY A 32 5.168 -5.086 -0.596 1.00 0.00 C ATOM 441 O GLY A 32 5.894 -6.073 -0.727 1.00 0.00 O ATOM 0 H GLY A 32 5.546 -2.825 0.438 1.00 0.00 H new ATOM 0 HA2 GLY A 32 5.115 -5.315 1.532 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.575 -4.876 0.819 1.00 0.00 H new ATOM 445 N ILE A 33 4.795 -4.320 -1.615 1.00 0.00 N ATOM 446 CA ILE A 33 5.230 -4.599 -2.978 1.00 0.00 C ATOM 447 C ILE A 33 6.743 -4.474 -3.111 1.00 0.00 C ATOM 448 O ILE A 33 7.363 -3.626 -2.470 1.00 0.00 O ATOM 449 CB ILE A 33 4.556 -3.651 -3.988 1.00 0.00 C ATOM 450 CG1 ILE A 33 3.037 -3.675 -3.810 1.00 0.00 C ATOM 451 CG2 ILE A 33 4.934 -4.037 -5.410 1.00 0.00 C ATOM 452 CD1 ILE A 33 2.413 -2.299 -3.747 1.00 0.00 C ATOM 0 H ILE A 33 4.193 -3.502 -1.523 1.00 0.00 H new ATOM 0 HA ILE A 33 4.934 -5.624 -3.200 1.00 0.00 H new ATOM 0 HB ILE A 33 4.908 -2.636 -3.801 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.592 -4.229 -4.636 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.795 -4.217 -2.896 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.450 -3.358 -6.112 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.016 -3.972 -5.529 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.608 -5.058 -5.609 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.335 -2.394 -3.620 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.830 -1.748 -2.904 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.624 -1.761 -4.672 1.00 0.00 H new ATOM 464 N ALA A 34 7.330 -5.323 -3.947 1.00 0.00 N ATOM 465 CA ALA A 34 8.772 -5.305 -4.166 1.00 0.00 C ATOM 466 C ALA A 34 9.106 -5.548 -5.634 1.00 0.00 C ATOM 467 O ALA A 34 10.018 -4.931 -6.183 1.00 0.00 O ATOM 468 CB ALA A 34 9.453 -6.344 -3.288 1.00 0.00 C ATOM 0 H ALA A 34 6.830 -6.032 -4.484 1.00 0.00 H new ATOM 0 HA ALA A 34 9.144 -4.317 -3.894 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.529 -6.319 -3.462 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.250 -6.124 -2.240 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.069 -7.335 -3.532 1.00 0.00 H new ATOM 474 N SER A 35 8.362 -6.452 -6.264 1.00 0.00 N ATOM 475 CA SER A 35 8.583 -6.781 -7.667 1.00 0.00 C ATOM 476 C SER A 35 7.449 -6.247 -8.535 1.00 0.00 C ATOM 477 O SER A 35 7.187 -6.763 -9.621 1.00 0.00 O ATOM 478 CB SER A 35 8.708 -8.296 -7.845 1.00 0.00 C ATOM 479 OG SER A 35 10.043 -8.725 -7.643 1.00 0.00 O ATOM 0 H SER A 35 7.601 -6.970 -5.825 1.00 0.00 H new ATOM 0 HA SER A 35 9.513 -6.308 -7.983 1.00 0.00 H new ATOM 0 HB2 SER A 35 8.049 -8.804 -7.140 1.00 0.00 H new ATOM 0 HB3 SER A 35 8.380 -8.576 -8.846 1.00 0.00 H new ATOM 0 HG SER A 35 10.096 -9.696 -7.761 1.00 0.00 H new ATOM 485 N GLY A 36 6.777 -5.209 -8.047 1.00 0.00 N ATOM 486 CA GLY A 36 5.677 -4.622 -8.791 1.00 0.00 C ATOM 487 C GLY A 36 5.270 -3.266 -8.249 1.00 0.00 C ATOM 488 O GLY A 36 4.084 -2.935 -8.210 1.00 0.00 O ATOM 0 H GLY A 36 6.974 -4.764 -7.151 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.963 -4.521 -9.838 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.820 -5.295 -8.759 1.00 0.00 H new ATOM 492 N LEU A 37 6.254 -2.478 -7.828 1.00 0.00 N ATOM 493 CA LEU A 37 5.992 -1.151 -7.284 1.00 0.00 C ATOM 494 C LEU A 37 6.051 -0.091 -8.380 1.00 0.00 C ATOM 495 O LEU A 37 7.087 0.103 -9.017 1.00 0.00 O ATOM 496 CB LEU A 37 7.004 -0.820 -6.185 1.00 0.00 C ATOM 497 CG LEU A 37 6.457 -0.058 -4.977 1.00 0.00 C ATOM 498 CD1 LEU A 37 7.573 0.699 -4.274 1.00 0.00 C ATOM 499 CD2 LEU A 37 5.350 0.895 -5.403 1.00 0.00 C ATOM 0 H LEU A 37 7.241 -2.736 -7.853 1.00 0.00 H new ATOM 0 HA LEU A 37 4.989 -1.152 -6.858 1.00 0.00 H new ATOM 0 HB2 LEU A 37 7.445 -1.752 -5.832 1.00 0.00 H new ATOM 0 HB3 LEU A 37 7.810 -0.233 -6.626 1.00 0.00 H new ATOM 0 HG LEU A 37 6.037 -0.780 -4.276 1.00 0.00 H new ATOM 0 HD11 LEU A 37 7.165 1.235 -3.417 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.332 -0.005 -3.934 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.023 1.410 -4.967 1.00 0.00 H new ATOM 0 HD21 LEU A 37 4.973 1.428 -4.530 1.00 0.00 H new ATOM 0 HD22 LEU A 37 5.744 1.611 -6.124 1.00 0.00 H new ATOM 0 HD23 LEU A 37 4.539 0.329 -5.861 1.00 0.00 H new ATOM 511 N THR A 38 4.932 0.593 -8.594 1.00 0.00 N ATOM 512 CA THR A 38 4.856 1.634 -9.612 1.00 0.00 C ATOM 513 C THR A 38 3.883 2.734 -9.202 1.00 0.00 C ATOM 514 O THR A 38 2.810 2.458 -8.665 1.00 0.00 O ATOM 515 CB THR A 38 4.419 1.059 -10.972 1.00 0.00 C ATOM 516 OG1 THR A 38 3.295 0.188 -10.797 1.00 0.00 O ATOM 517 CG2 THR A 38 5.560 0.297 -11.628 1.00 0.00 C ATOM 0 H THR A 38 4.066 0.445 -8.076 1.00 0.00 H new ATOM 0 HA THR A 38 5.857 2.055 -9.709 1.00 0.00 H new ATOM 0 HB THR A 38 4.137 1.889 -11.620 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.022 -0.172 -11.666 1.00 0.00 H new ATOM 0 HG21 THR A 38 5.228 -0.100 -12.587 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.403 0.969 -11.786 1.00 0.00 H new ATOM 0 HG23 THR A 38 5.867 -0.525 -10.982 1.00 0.00 H new ATOM 525 N ASP A 39 4.265 3.981 -9.457 1.00 0.00 N ATOM 526 CA ASP A 39 3.424 5.123 -9.117 1.00 0.00 C ATOM 527 C ASP A 39 1.992 4.906 -9.594 1.00 0.00 C ATOM 528 O ASP A 39 1.039 5.151 -8.856 1.00 0.00 O ATOM 529 CB ASP A 39 3.993 6.403 -9.732 1.00 0.00 C ATOM 530 CG ASP A 39 4.104 7.529 -8.725 1.00 0.00 C ATOM 531 OD1 ASP A 39 4.916 7.407 -7.785 1.00 0.00 O ATOM 532 OD2 ASP A 39 3.379 8.535 -8.877 1.00 0.00 O ATOM 0 H ASP A 39 5.151 4.226 -9.898 1.00 0.00 H new ATOM 0 HA ASP A 39 3.413 5.224 -8.032 1.00 0.00 H new ATOM 0 HB2 ASP A 39 4.978 6.195 -10.150 1.00 0.00 H new ATOM 0 HB3 ASP A 39 3.356 6.720 -10.558 1.00 0.00 H new ATOM 537 N GLN A 40 1.851 4.446 -10.833 1.00 0.00 N ATOM 538 CA GLN A 40 0.534 4.198 -11.410 1.00 0.00 C ATOM 539 C GLN A 40 -0.253 3.204 -10.561 1.00 0.00 C ATOM 540 O GLN A 40 -1.475 3.302 -10.446 1.00 0.00 O ATOM 541 CB GLN A 40 0.671 3.671 -12.839 1.00 0.00 C ATOM 542 CG GLN A 40 -0.640 3.654 -13.609 1.00 0.00 C ATOM 543 CD GLN A 40 -0.439 3.803 -15.104 1.00 0.00 C ATOM 544 OE1 GLN A 40 -0.836 2.936 -15.885 1.00 0.00 O ATOM 545 NE2 GLN A 40 0.178 4.905 -15.512 1.00 0.00 N ATOM 0 H GLN A 40 2.631 4.238 -11.456 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.010 5.142 -11.430 1.00 0.00 H new ATOM 0 HB2 GLN A 40 1.391 4.287 -13.377 1.00 0.00 H new ATOM 0 HB3 GLN A 40 1.077 2.660 -12.807 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -1.163 2.719 -13.408 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -1.279 4.461 -13.250 1.00 0.00 H new ATOM 0 HE21 GLN A 40 0.490 5.597 -14.831 1.00 0.00 H new ATOM 0 HE22 GLN A 40 0.340 5.060 -16.507 1.00 0.00 H new ATOM 554 N LEU A 41 0.455 2.248 -9.970 1.00 0.00 N ATOM 555 CA LEU A 41 -0.178 1.235 -9.133 1.00 0.00 C ATOM 556 C LEU A 41 -0.785 1.864 -7.883 1.00 0.00 C ATOM 557 O LEU A 41 -1.983 1.736 -7.631 1.00 0.00 O ATOM 558 CB LEU A 41 0.841 0.165 -8.735 1.00 0.00 C ATOM 559 CG LEU A 41 0.272 -1.087 -8.065 1.00 0.00 C ATOM 560 CD1 LEU A 41 -0.787 -1.730 -8.948 1.00 0.00 C ATOM 561 CD2 LEU A 41 1.385 -2.078 -7.757 1.00 0.00 C ATOM 0 H LEU A 41 1.467 2.153 -10.055 1.00 0.00 H new ATOM 0 HA LEU A 41 -0.978 0.770 -9.709 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.385 -0.141 -9.629 1.00 0.00 H new ATOM 0 HB3 LEU A 41 1.567 0.617 -8.059 1.00 0.00 H new ATOM 0 HG LEU A 41 -0.197 -0.793 -7.126 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.181 -2.619 -8.455 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.597 -1.021 -9.119 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.343 -2.011 -9.903 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.963 -2.963 -7.281 1.00 0.00 H new ATOM 0 HD22 LEU A 41 1.882 -2.367 -8.683 1.00 0.00 H new ATOM 0 HD23 LEU A 41 2.109 -1.615 -7.086 1.00 0.00 H new ATOM 573 N MET A 42 0.048 2.547 -7.104 1.00 0.00 N ATOM 574 CA MET A 42 -0.408 3.198 -5.882 1.00 0.00 C ATOM 575 C MET A 42 -1.476 4.243 -6.190 1.00 0.00 C ATOM 576 O MET A 42 -2.422 4.423 -5.423 1.00 0.00 O ATOM 577 CB MET A 42 0.769 3.852 -5.158 1.00 0.00 C ATOM 578 CG MET A 42 1.784 2.855 -4.621 1.00 0.00 C ATOM 579 SD MET A 42 1.122 1.844 -3.283 1.00 0.00 S ATOM 580 CE MET A 42 0.869 0.285 -4.131 1.00 0.00 C ATOM 0 H MET A 42 1.043 2.664 -7.298 1.00 0.00 H new ATOM 0 HA MET A 42 -0.845 2.437 -5.235 1.00 0.00 H new ATOM 0 HB2 MET A 42 1.271 4.536 -5.842 1.00 0.00 H new ATOM 0 HB3 MET A 42 0.388 4.451 -4.331 1.00 0.00 H new ATOM 0 HG2 MET A 42 2.115 2.206 -5.432 1.00 0.00 H new ATOM 0 HG3 MET A 42 2.663 3.393 -4.265 1.00 0.00 H new ATOM 0 HE1 MET A 42 0.667 -0.498 -3.400 1.00 0.00 H new ATOM 0 HE2 MET A 42 0.022 0.374 -4.811 1.00 0.00 H new ATOM 0 HE3 MET A 42 1.764 0.030 -4.698 1.00 0.00 H new ATOM 590 N ARG A 43 -1.316 4.932 -7.316 1.00 0.00 N ATOM 591 CA ARG A 43 -2.266 5.960 -7.724 1.00 0.00 C ATOM 592 C ARG A 43 -3.619 5.345 -8.071 1.00 0.00 C ATOM 593 O ARG A 43 -4.666 5.877 -7.703 1.00 0.00 O ATOM 594 CB ARG A 43 -1.724 6.737 -8.925 1.00 0.00 C ATOM 595 CG ARG A 43 -2.730 7.702 -9.530 1.00 0.00 C ATOM 596 CD ARG A 43 -2.048 8.743 -10.404 1.00 0.00 C ATOM 597 NE ARG A 43 -1.643 8.193 -11.695 1.00 0.00 N ATOM 598 CZ ARG A 43 -0.960 8.878 -12.604 1.00 0.00 C ATOM 599 NH1 ARG A 43 -0.606 10.134 -12.365 1.00 0.00 N ATOM 600 NH2 ARG A 43 -0.629 8.309 -13.757 1.00 0.00 N ATOM 0 H ARG A 43 -0.538 4.797 -7.961 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.402 6.645 -6.887 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -0.839 7.294 -8.617 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.406 6.030 -9.691 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.457 7.147 -10.123 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.283 8.200 -8.733 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -2.725 9.582 -10.564 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -1.172 9.134 -9.886 1.00 0.00 H new ATOM 0 HE ARG A 43 -1.899 7.229 -11.910 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -0.859 10.576 -11.481 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -0.081 10.658 -13.065 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -0.900 7.344 -13.946 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -0.104 8.837 -14.454 1.00 0.00 H new ATOM 614 N GLN A 44 -3.587 4.222 -8.781 1.00 0.00 N ATOM 615 CA GLN A 44 -4.811 3.535 -9.179 1.00 0.00 C ATOM 616 C GLN A 44 -5.458 2.842 -7.985 1.00 0.00 C ATOM 617 O GLN A 44 -6.683 2.787 -7.874 1.00 0.00 O ATOM 618 CB GLN A 44 -4.514 2.513 -10.278 1.00 0.00 C ATOM 619 CG GLN A 44 -5.727 2.155 -11.120 1.00 0.00 C ATOM 620 CD GLN A 44 -5.823 0.669 -11.403 1.00 0.00 C ATOM 621 OE1 GLN A 44 -5.671 -0.157 -10.503 1.00 0.00 O ATOM 622 NE2 GLN A 44 -6.076 0.322 -12.660 1.00 0.00 N ATOM 0 H GLN A 44 -2.728 3.769 -9.092 1.00 0.00 H new ATOM 0 HA GLN A 44 -5.507 4.280 -9.565 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -3.734 2.908 -10.929 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -4.118 1.606 -9.821 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -6.631 2.482 -10.606 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -5.683 2.699 -12.064 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -6.195 1.041 -13.374 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.152 -0.664 -12.912 1.00 0.00 H new ATOM 631 N THR A 45 -4.627 2.313 -7.091 1.00 0.00 N ATOM 632 CA THR A 45 -5.119 1.622 -5.906 1.00 0.00 C ATOM 633 C THR A 45 -5.775 2.595 -4.934 1.00 0.00 C ATOM 634 O THR A 45 -6.789 2.277 -4.311 1.00 0.00 O ATOM 635 CB THR A 45 -3.983 0.877 -5.180 1.00 0.00 C ATOM 636 OG1 THR A 45 -3.606 -0.286 -5.924 1.00 0.00 O ATOM 637 CG2 THR A 45 -4.413 0.470 -3.777 1.00 0.00 C ATOM 0 H THR A 45 -3.610 2.350 -7.166 1.00 0.00 H new ATOM 0 HA THR A 45 -5.860 0.899 -6.246 1.00 0.00 H new ATOM 0 HB THR A 45 -3.129 1.550 -5.101 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.022 -0.024 -6.667 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.595 -0.055 -3.283 1.00 0.00 H new ATOM 0 HG22 THR A 45 -4.672 1.360 -3.203 1.00 0.00 H new ATOM 0 HG23 THR A 45 -5.280 -0.187 -3.839 1.00 0.00 H new ATOM 645 N PHE A 46 -5.194 3.784 -4.810 1.00 0.00 N ATOM 646 CA PHE A 46 -5.723 4.805 -3.914 1.00 0.00 C ATOM 647 C PHE A 46 -6.640 5.766 -4.665 1.00 0.00 C ATOM 648 O PHE A 46 -7.437 6.481 -4.059 1.00 0.00 O ATOM 649 CB PHE A 46 -4.579 5.581 -3.258 1.00 0.00 C ATOM 650 CG PHE A 46 -3.775 4.759 -2.291 1.00 0.00 C ATOM 651 CD1 PHE A 46 -4.379 4.167 -1.195 1.00 0.00 C ATOM 652 CD2 PHE A 46 -2.413 4.582 -2.478 1.00 0.00 C ATOM 653 CE1 PHE A 46 -3.643 3.411 -0.303 1.00 0.00 C ATOM 654 CE2 PHE A 46 -1.671 3.825 -1.591 1.00 0.00 C ATOM 655 CZ PHE A 46 -2.286 3.240 -0.500 1.00 0.00 C ATOM 0 H PHE A 46 -4.356 4.064 -5.319 1.00 0.00 H new ATOM 0 HA PHE A 46 -6.305 4.306 -3.139 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -3.917 5.964 -4.035 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -4.989 6.445 -2.735 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -5.439 4.298 -1.035 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -1.926 5.041 -3.326 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -4.128 2.954 0.547 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -0.611 3.691 -1.750 1.00 0.00 H new ATOM 0 HZ PHE A 46 -1.708 2.651 0.196 1.00 0.00 H new ATOM 665 N SER A 47 -6.519 5.776 -5.988 1.00 0.00 N ATOM 666 CA SER A 47 -7.332 6.653 -6.823 1.00 0.00 C ATOM 667 C SER A 47 -8.744 6.783 -6.259 1.00 0.00 C ATOM 668 O SER A 47 -9.200 7.869 -5.901 1.00 0.00 O ATOM 669 CB SER A 47 -7.390 6.119 -8.256 1.00 0.00 C ATOM 670 OG SER A 47 -6.557 6.876 -9.116 1.00 0.00 O ATOM 0 H SER A 47 -5.866 5.187 -6.505 1.00 0.00 H new ATOM 0 HA SER A 47 -6.869 7.640 -6.830 1.00 0.00 H new ATOM 0 HB2 SER A 47 -7.080 5.074 -8.271 1.00 0.00 H new ATOM 0 HB3 SER A 47 -8.418 6.152 -8.618 1.00 0.00 H new ATOM 0 HG SER A 47 -5.621 6.757 -8.853 1.00 0.00 H new ATOM 676 N PRO A 48 -9.455 5.649 -6.180 1.00 0.00 N ATOM 677 CA PRO A 48 -10.826 5.608 -5.660 1.00 0.00 C ATOM 678 C PRO A 48 -10.884 5.867 -4.158 1.00 0.00 C ATOM 679 O PRO A 48 -11.650 6.710 -3.693 1.00 0.00 O ATOM 680 CB PRO A 48 -11.282 4.181 -5.975 1.00 0.00 C ATOM 681 CG PRO A 48 -10.023 3.387 -6.044 1.00 0.00 C ATOM 682 CD PRO A 48 -8.976 4.318 -6.589 1.00 0.00 C ATOM 0 HA PRO A 48 -11.455 6.379 -6.106 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -11.949 3.799 -5.202 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -11.829 4.139 -6.917 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -9.741 3.016 -5.059 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -10.145 2.517 -6.689 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -7.991 4.101 -6.175 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -8.891 4.237 -7.673 1.00 0.00 H new ATOM 690 N PHE A 49 -10.070 5.135 -3.404 1.00 0.00 N ATOM 691 CA PHE A 49 -10.030 5.285 -1.954 1.00 0.00 C ATOM 692 C PHE A 49 -10.114 6.757 -1.557 1.00 0.00 C ATOM 693 O PHE A 49 -10.630 7.095 -0.493 1.00 0.00 O ATOM 694 CB PHE A 49 -8.749 4.665 -1.392 1.00 0.00 C ATOM 695 CG PHE A 49 -8.909 3.230 -0.981 1.00 0.00 C ATOM 696 CD1 PHE A 49 -9.945 2.845 -0.143 1.00 0.00 C ATOM 697 CD2 PHE A 49 -8.024 2.264 -1.431 1.00 0.00 C ATOM 698 CE1 PHE A 49 -10.093 1.525 0.237 1.00 0.00 C ATOM 699 CE2 PHE A 49 -8.167 0.942 -1.055 1.00 0.00 C ATOM 700 CZ PHE A 49 -9.203 0.572 -0.220 1.00 0.00 C ATOM 0 H PHE A 49 -9.429 4.432 -3.773 1.00 0.00 H new ATOM 0 HA PHE A 49 -10.891 4.765 -1.535 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -7.962 4.734 -2.143 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -8.420 5.247 -0.531 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -10.644 3.586 0.217 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -7.212 2.548 -2.084 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -10.904 1.238 0.891 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -7.470 0.199 -1.414 1.00 0.00 H new ATOM 0 HZ PHE A 49 -9.317 -0.461 0.075 1.00 0.00 H new ATOM 710 N GLY A 50 -9.600 7.626 -2.421 1.00 0.00 N ATOM 711 CA GLY A 50 -9.626 9.051 -2.144 1.00 0.00 C ATOM 712 C GLY A 50 -8.738 9.841 -3.084 1.00 0.00 C ATOM 713 O GLY A 50 -8.186 9.289 -4.036 1.00 0.00 O ATOM 0 H GLY A 50 -9.166 7.370 -3.308 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -10.650 9.415 -2.225 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -9.307 9.224 -1.116 1.00 0.00 H new ATOM 717 N GLN A 51 -8.602 11.136 -2.819 1.00 0.00 N ATOM 718 CA GLN A 51 -7.777 12.003 -3.651 1.00 0.00 C ATOM 719 C GLN A 51 -6.320 11.965 -3.200 1.00 0.00 C ATOM 720 O GLN A 51 -6.018 12.178 -2.026 1.00 0.00 O ATOM 721 CB GLN A 51 -8.300 13.439 -3.604 1.00 0.00 C ATOM 722 CG GLN A 51 -7.973 14.248 -4.849 1.00 0.00 C ATOM 723 CD GLN A 51 -9.019 15.303 -5.152 1.00 0.00 C ATOM 724 OE1 GLN A 51 -9.969 15.488 -4.391 1.00 0.00 O ATOM 725 NE2 GLN A 51 -8.849 16.002 -6.268 1.00 0.00 N ATOM 0 H GLN A 51 -9.052 11.608 -2.035 1.00 0.00 H new ATOM 0 HA GLN A 51 -7.831 11.638 -4.677 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -9.381 13.419 -3.468 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -7.879 13.942 -2.733 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -7.004 14.730 -4.720 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -7.884 13.575 -5.702 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -8.047 15.815 -6.870 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -9.521 16.726 -6.524 1.00 0.00 H new ATOM 734 N ILE A 52 -5.422 11.692 -4.140 1.00 0.00 N ATOM 735 CA ILE A 52 -3.997 11.627 -3.840 1.00 0.00 C ATOM 736 C ILE A 52 -3.293 12.923 -4.228 1.00 0.00 C ATOM 737 O ILE A 52 -3.443 13.410 -5.347 1.00 0.00 O ATOM 738 CB ILE A 52 -3.321 10.451 -4.567 1.00 0.00 C ATOM 739 CG1 ILE A 52 -4.162 9.181 -4.422 1.00 0.00 C ATOM 740 CG2 ILE A 52 -1.917 10.228 -4.025 1.00 0.00 C ATOM 741 CD1 ILE A 52 -3.903 8.156 -5.505 1.00 0.00 C ATOM 0 H ILE A 52 -5.656 11.512 -5.116 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.909 11.477 -2.764 1.00 0.00 H new ATOM 0 HB ILE A 52 -3.245 10.695 -5.627 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -3.959 8.730 -3.451 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -5.218 9.451 -4.434 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -1.453 9.393 -4.550 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.321 11.128 -4.177 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -1.970 10.003 -2.960 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -4.534 7.283 -5.338 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -4.133 8.589 -6.478 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -2.855 7.857 -5.480 1.00 0.00 H new ATOM 753 N MET A 53 -2.524 13.475 -3.295 1.00 0.00 N ATOM 754 CA MET A 53 -1.794 14.712 -3.541 1.00 0.00 C ATOM 755 C MET A 53 -0.384 14.421 -4.044 1.00 0.00 C ATOM 756 O MET A 53 0.074 15.022 -5.016 1.00 0.00 O ATOM 757 CB MET A 53 -1.729 15.554 -2.265 1.00 0.00 C ATOM 758 CG MET A 53 -3.079 16.099 -1.827 1.00 0.00 C ATOM 759 SD MET A 53 -3.850 17.137 -3.084 1.00 0.00 S ATOM 760 CE MET A 53 -5.054 16.001 -3.769 1.00 0.00 C ATOM 0 H MET A 53 -2.391 13.085 -2.362 1.00 0.00 H new ATOM 0 HA MET A 53 -2.327 15.271 -4.310 1.00 0.00 H new ATOM 0 HB2 MET A 53 -1.313 14.948 -1.460 1.00 0.00 H new ATOM 0 HB3 MET A 53 -1.044 16.387 -2.424 1.00 0.00 H new ATOM 0 HG2 MET A 53 -3.743 15.267 -1.591 1.00 0.00 H new ATOM 0 HG3 MET A 53 -2.953 16.677 -0.911 1.00 0.00 H new ATOM 0 HE1 MET A 53 -4.636 15.516 -4.651 1.00 0.00 H new ATOM 0 HE2 MET A 53 -5.306 15.246 -3.025 1.00 0.00 H new ATOM 0 HE3 MET A 53 -5.953 16.549 -4.049 1.00 0.00 H new ATOM 770 N GLU A 54 0.300 13.498 -3.375 1.00 0.00 N ATOM 771 CA GLU A 54 1.658 13.130 -3.755 1.00 0.00 C ATOM 772 C GLU A 54 1.899 11.638 -3.537 1.00 0.00 C ATOM 773 O GLU A 54 1.435 11.061 -2.553 1.00 0.00 O ATOM 774 CB GLU A 54 2.675 13.944 -2.952 1.00 0.00 C ATOM 775 CG GLU A 54 3.859 14.422 -3.775 1.00 0.00 C ATOM 776 CD GLU A 54 3.867 15.926 -3.967 1.00 0.00 C ATOM 777 OE1 GLU A 54 2.802 16.489 -4.296 1.00 0.00 O ATOM 778 OE2 GLU A 54 4.940 16.540 -3.787 1.00 0.00 O ATOM 0 H GLU A 54 -0.064 12.992 -2.568 1.00 0.00 H new ATOM 0 HA GLU A 54 1.783 13.350 -4.815 1.00 0.00 H new ATOM 0 HB2 GLU A 54 2.173 14.808 -2.517 1.00 0.00 H new ATOM 0 HB3 GLU A 54 3.041 13.337 -2.124 1.00 0.00 H new ATOM 0 HG2 GLU A 54 4.784 14.117 -3.285 1.00 0.00 H new ATOM 0 HG3 GLU A 54 3.839 13.935 -4.750 1.00 0.00 H new ATOM 785 N ILE A 55 2.625 11.021 -4.463 1.00 0.00 N ATOM 786 CA ILE A 55 2.928 9.598 -4.373 1.00 0.00 C ATOM 787 C ILE A 55 4.421 9.342 -4.542 1.00 0.00 C ATOM 788 O ILE A 55 5.038 9.811 -5.498 1.00 0.00 O ATOM 789 CB ILE A 55 2.156 8.790 -5.433 1.00 0.00 C ATOM 790 CG1 ILE A 55 0.650 8.997 -5.267 1.00 0.00 C ATOM 791 CG2 ILE A 55 2.508 7.313 -5.333 1.00 0.00 C ATOM 792 CD1 ILE A 55 -0.181 8.214 -6.260 1.00 0.00 C ATOM 0 H ILE A 55 3.014 11.484 -5.284 1.00 0.00 H new ATOM 0 HA ILE A 55 2.616 9.271 -3.381 1.00 0.00 H new ATOM 0 HB ILE A 55 2.445 9.146 -6.422 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.361 8.708 -4.256 1.00 0.00 H new ATOM 0 HG13 ILE A 55 0.423 10.058 -5.373 1.00 0.00 H new ATOM 0 HG21 ILE A 55 1.955 6.755 -6.088 1.00 0.00 H new ATOM 0 HG22 ILE A 55 3.578 7.182 -5.496 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.244 6.942 -4.342 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -1.239 8.409 -6.083 1.00 0.00 H new ATOM 0 HD12 ILE A 55 0.080 8.519 -7.273 1.00 0.00 H new ATOM 0 HD13 ILE A 55 0.016 7.149 -6.140 1.00 0.00 H new ATOM 804 N ARG A 56 4.997 8.592 -3.607 1.00 0.00 N ATOM 805 CA ARG A 56 6.418 8.272 -3.653 1.00 0.00 C ATOM 806 C ARG A 56 6.640 6.765 -3.550 1.00 0.00 C ATOM 807 O ARG A 56 6.503 6.178 -2.477 1.00 0.00 O ATOM 808 CB ARG A 56 7.160 8.985 -2.520 1.00 0.00 C ATOM 809 CG ARG A 56 8.193 9.988 -3.006 1.00 0.00 C ATOM 810 CD ARG A 56 9.289 9.311 -3.815 1.00 0.00 C ATOM 811 NE ARG A 56 10.166 10.280 -4.467 1.00 0.00 N ATOM 812 CZ ARG A 56 11.135 9.944 -5.311 1.00 0.00 C ATOM 813 NH1 ARG A 56 11.349 8.668 -5.605 1.00 0.00 N ATOM 814 NH2 ARG A 56 11.891 10.884 -5.863 1.00 0.00 N ATOM 0 H ARG A 56 4.501 8.195 -2.809 1.00 0.00 H new ATOM 0 HA ARG A 56 6.811 8.616 -4.610 1.00 0.00 H new ATOM 0 HB2 ARG A 56 6.435 9.499 -1.889 1.00 0.00 H new ATOM 0 HB3 ARG A 56 7.654 8.241 -1.896 1.00 0.00 H new ATOM 0 HG2 ARG A 56 7.705 10.748 -3.617 1.00 0.00 H new ATOM 0 HG3 ARG A 56 8.634 10.501 -2.151 1.00 0.00 H new ATOM 0 HD2 ARG A 56 9.880 8.671 -3.160 1.00 0.00 H new ATOM 0 HD3 ARG A 56 8.837 8.666 -4.569 1.00 0.00 H new ATOM 0 HE ARG A 56 10.027 11.270 -4.263 1.00 0.00 H new ATOM 0 HH11 ARG A 56 10.769 7.943 -5.183 1.00 0.00 H new ATOM 0 HH12 ARG A 56 12.094 8.412 -6.253 1.00 0.00 H new ATOM 0 HH21 ARG A 56 11.728 11.866 -5.639 1.00 0.00 H new ATOM 0 HH22 ARG A 56 12.635 10.625 -6.511 1.00 0.00 H new ATOM 828 N VAL A 57 6.985 6.146 -4.675 1.00 0.00 N ATOM 829 CA VAL A 57 7.226 4.709 -4.713 1.00 0.00 C ATOM 830 C VAL A 57 8.713 4.398 -4.592 1.00 0.00 C ATOM 831 O VAL A 57 9.539 4.979 -5.297 1.00 0.00 O ATOM 832 CB VAL A 57 6.686 4.083 -6.013 1.00 0.00 C ATOM 833 CG1 VAL A 57 5.265 4.554 -6.284 1.00 0.00 C ATOM 834 CG2 VAL A 57 7.599 4.416 -7.183 1.00 0.00 C ATOM 0 H VAL A 57 7.104 6.618 -5.572 1.00 0.00 H new ATOM 0 HA VAL A 57 6.697 4.277 -3.864 1.00 0.00 H new ATOM 0 HB VAL A 57 6.667 3.000 -5.893 1.00 0.00 H new ATOM 0 HG11 VAL A 57 4.901 4.101 -7.206 1.00 0.00 H new ATOM 0 HG12 VAL A 57 4.620 4.260 -5.456 1.00 0.00 H new ATOM 0 HG13 VAL A 57 5.254 5.639 -6.384 1.00 0.00 H new ATOM 0 HG21 VAL A 57 7.203 3.966 -8.093 1.00 0.00 H new ATOM 0 HG22 VAL A 57 7.652 5.498 -7.306 1.00 0.00 H new ATOM 0 HG23 VAL A 57 8.597 4.023 -6.989 1.00 0.00 H new ATOM 844 N PHE A 58 9.049 3.477 -3.695 1.00 0.00 N ATOM 845 CA PHE A 58 10.437 3.089 -3.480 1.00 0.00 C ATOM 846 C PHE A 58 10.635 1.601 -3.753 1.00 0.00 C ATOM 847 O PHE A 58 10.625 0.770 -2.844 1.00 0.00 O ATOM 848 CB PHE A 58 10.866 3.417 -2.048 1.00 0.00 C ATOM 849 CG PHE A 58 11.179 4.870 -1.834 1.00 0.00 C ATOM 850 CD1 PHE A 58 10.170 5.776 -1.551 1.00 0.00 C ATOM 851 CD2 PHE A 58 12.484 5.331 -1.918 1.00 0.00 C ATOM 852 CE1 PHE A 58 10.454 7.114 -1.353 1.00 0.00 C ATOM 853 CE2 PHE A 58 12.775 6.668 -1.720 1.00 0.00 C ATOM 854 CZ PHE A 58 11.759 7.561 -1.439 1.00 0.00 C ATOM 0 H PHE A 58 8.378 2.985 -3.105 1.00 0.00 H new ATOM 0 HA PHE A 58 11.057 3.654 -4.176 1.00 0.00 H new ATOM 0 HB2 PHE A 58 10.072 3.120 -1.362 1.00 0.00 H new ATOM 0 HB3 PHE A 58 11.745 2.823 -1.795 1.00 0.00 H new ATOM 0 HD1 PHE A 58 9.148 5.432 -1.484 1.00 0.00 H new ATOM 0 HD2 PHE A 58 13.282 4.638 -2.141 1.00 0.00 H new ATOM 0 HE1 PHE A 58 9.658 7.809 -1.131 1.00 0.00 H new ATOM 0 HE2 PHE A 58 13.796 7.014 -1.785 1.00 0.00 H new ATOM 0 HZ PHE A 58 11.984 8.606 -1.287 1.00 0.00 H new ATOM 864 N PRO A 59 10.818 1.254 -5.036 1.00 0.00 N ATOM 865 CA PRO A 59 11.020 -0.134 -5.460 1.00 0.00 C ATOM 866 C PRO A 59 12.372 -0.684 -5.017 1.00 0.00 C ATOM 867 O PRO A 59 12.688 -1.848 -5.261 1.00 0.00 O ATOM 868 CB PRO A 59 10.951 -0.052 -6.987 1.00 0.00 C ATOM 869 CG PRO A 59 11.343 1.348 -7.310 1.00 0.00 C ATOM 870 CD PRO A 59 10.841 2.192 -6.172 1.00 0.00 C ATOM 0 HA PRO A 59 10.282 -0.806 -5.022 1.00 0.00 H new ATOM 0 HB2 PRO A 59 11.626 -0.770 -7.453 1.00 0.00 H new ATOM 0 HB3 PRO A 59 9.948 -0.276 -7.350 1.00 0.00 H new ATOM 0 HG2 PRO A 59 12.424 1.436 -7.414 1.00 0.00 H new ATOM 0 HG3 PRO A 59 10.905 1.668 -8.256 1.00 0.00 H new ATOM 0 HD2 PRO A 59 11.499 3.040 -5.980 1.00 0.00 H new ATOM 0 HD3 PRO A 59 9.850 2.597 -6.379 1.00 0.00 H new ATOM 878 N GLU A 60 13.164 0.161 -4.366 1.00 0.00 N ATOM 879 CA GLU A 60 14.483 -0.242 -3.889 1.00 0.00 C ATOM 880 C GLU A 60 14.407 -0.768 -2.459 1.00 0.00 C ATOM 881 O GLU A 60 15.145 -1.676 -2.078 1.00 0.00 O ATOM 882 CB GLU A 60 15.458 0.935 -3.961 1.00 0.00 C ATOM 883 CG GLU A 60 16.843 0.611 -3.428 1.00 0.00 C ATOM 884 CD GLU A 60 17.888 1.616 -3.873 1.00 0.00 C ATOM 885 OE1 GLU A 60 18.424 1.460 -4.990 1.00 0.00 O ATOM 886 OE2 GLU A 60 18.171 2.558 -3.102 1.00 0.00 O ATOM 0 H GLU A 60 12.917 1.128 -4.156 1.00 0.00 H new ATOM 0 HA GLU A 60 14.845 -1.043 -4.533 1.00 0.00 H new ATOM 0 HB2 GLU A 60 15.544 1.262 -4.997 1.00 0.00 H new ATOM 0 HB3 GLU A 60 15.047 1.772 -3.396 1.00 0.00 H new ATOM 0 HG2 GLU A 60 16.812 0.583 -2.339 1.00 0.00 H new ATOM 0 HG3 GLU A 60 17.134 -0.384 -3.764 1.00 0.00 H new ATOM 893 N LYS A 61 13.508 -0.189 -1.669 1.00 0.00 N ATOM 894 CA LYS A 61 13.333 -0.598 -0.281 1.00 0.00 C ATOM 895 C LYS A 61 12.101 -1.481 -0.124 1.00 0.00 C ATOM 896 O LYS A 61 12.056 -2.355 0.741 1.00 0.00 O ATOM 897 CB LYS A 61 13.210 0.632 0.623 1.00 0.00 C ATOM 898 CG LYS A 61 14.491 1.442 0.726 1.00 0.00 C ATOM 899 CD LYS A 61 14.633 2.411 -0.436 1.00 0.00 C ATOM 900 CE LYS A 61 15.087 3.784 0.037 1.00 0.00 C ATOM 901 NZ LYS A 61 16.571 3.887 0.096 1.00 0.00 N ATOM 0 H LYS A 61 12.889 0.565 -1.967 1.00 0.00 H new ATOM 0 HA LYS A 61 14.210 -1.174 0.015 1.00 0.00 H new ATOM 0 HB2 LYS A 61 12.414 1.273 0.244 1.00 0.00 H new ATOM 0 HB3 LYS A 61 12.912 0.311 1.621 1.00 0.00 H new ATOM 0 HG2 LYS A 61 14.498 1.995 1.665 1.00 0.00 H new ATOM 0 HG3 LYS A 61 15.348 0.769 0.746 1.00 0.00 H new ATOM 0 HD2 LYS A 61 15.351 2.016 -1.155 1.00 0.00 H new ATOM 0 HD3 LYS A 61 13.679 2.501 -0.955 1.00 0.00 H new ATOM 0 HE2 LYS A 61 14.696 4.547 -0.636 1.00 0.00 H new ATOM 0 HE3 LYS A 61 14.669 3.985 1.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 16.840 4.837 0.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 16.942 3.175 0.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 16.968 3.721 -0.851 1.00 0.00 H new ATOM 915 N GLY A 62 11.101 -1.250 -0.969 1.00 0.00 N ATOM 916 CA GLY A 62 9.881 -2.035 -0.909 1.00 0.00 C ATOM 917 C GLY A 62 8.773 -1.327 -0.155 1.00 0.00 C ATOM 918 O GLY A 62 8.068 -1.941 0.646 1.00 0.00 O ATOM 0 H GLY A 62 11.114 -0.533 -1.694 1.00 0.00 H new ATOM 0 HA2 GLY A 62 9.544 -2.255 -1.922 1.00 0.00 H new ATOM 0 HA3 GLY A 62 10.091 -2.990 -0.428 1.00 0.00 H new ATOM 922 N TYR A 63 8.619 -0.033 -0.411 1.00 0.00 N ATOM 923 CA TYR A 63 7.591 0.760 0.252 1.00 0.00 C ATOM 924 C TYR A 63 7.184 1.954 -0.607 1.00 0.00 C ATOM 925 O TYR A 63 7.852 2.283 -1.588 1.00 0.00 O ATOM 926 CB TYR A 63 8.091 1.243 1.615 1.00 0.00 C ATOM 927 CG TYR A 63 9.008 2.444 1.532 1.00 0.00 C ATOM 928 CD1 TYR A 63 8.493 3.734 1.496 1.00 0.00 C ATOM 929 CD2 TYR A 63 10.387 2.287 1.489 1.00 0.00 C ATOM 930 CE1 TYR A 63 9.327 4.833 1.420 1.00 0.00 C ATOM 931 CE2 TYR A 63 11.228 3.379 1.415 1.00 0.00 C ATOM 932 CZ TYR A 63 10.694 4.650 1.381 1.00 0.00 C ATOM 933 OH TYR A 63 11.528 5.742 1.305 1.00 0.00 O ATOM 0 H TYR A 63 9.193 0.489 -1.073 1.00 0.00 H new ATOM 0 HA TYR A 63 6.716 0.126 0.397 1.00 0.00 H new ATOM 0 HB2 TYR A 63 7.233 1.493 2.240 1.00 0.00 H new ATOM 0 HB3 TYR A 63 8.618 0.427 2.109 1.00 0.00 H new ATOM 0 HD1 TYR A 63 7.423 3.880 1.528 1.00 0.00 H new ATOM 0 HD2 TYR A 63 10.809 1.293 1.514 1.00 0.00 H new ATOM 0 HE1 TYR A 63 8.911 5.829 1.391 1.00 0.00 H new ATOM 0 HE2 TYR A 63 12.298 3.239 1.384 1.00 0.00 H new ATOM 0 HH TYR A 63 11.461 6.144 0.414 1.00 0.00 H new ATOM 943 N SER A 64 6.086 2.599 -0.229 1.00 0.00 N ATOM 944 CA SER A 64 5.587 3.755 -0.966 1.00 0.00 C ATOM 945 C SER A 64 4.898 4.741 -0.027 1.00 0.00 C ATOM 946 O SER A 64 4.552 4.400 1.105 1.00 0.00 O ATOM 947 CB SER A 64 4.616 3.309 -2.059 1.00 0.00 C ATOM 948 OG SER A 64 3.958 4.421 -2.641 1.00 0.00 O ATOM 0 H SER A 64 5.525 2.342 0.583 1.00 0.00 H new ATOM 0 HA SER A 64 6.438 4.255 -1.429 1.00 0.00 H new ATOM 0 HB2 SER A 64 5.158 2.759 -2.829 1.00 0.00 H new ATOM 0 HB3 SER A 64 3.879 2.625 -1.638 1.00 0.00 H new ATOM 0 HG SER A 64 3.014 4.416 -2.379 1.00 0.00 H new ATOM 954 N PHE A 65 4.701 5.965 -0.505 1.00 0.00 N ATOM 955 CA PHE A 65 4.053 7.001 0.290 1.00 0.00 C ATOM 956 C PHE A 65 2.863 7.596 -0.457 1.00 0.00 C ATOM 957 O PHE A 65 2.884 7.721 -1.682 1.00 0.00 O ATOM 958 CB PHE A 65 5.053 8.105 0.640 1.00 0.00 C ATOM 959 CG PHE A 65 5.881 7.800 1.855 1.00 0.00 C ATOM 960 CD1 PHE A 65 5.287 7.329 3.014 1.00 0.00 C ATOM 961 CD2 PHE A 65 7.254 7.986 1.838 1.00 0.00 C ATOM 962 CE1 PHE A 65 6.047 7.046 4.134 1.00 0.00 C ATOM 963 CE2 PHE A 65 8.019 7.705 2.955 1.00 0.00 C ATOM 964 CZ PHE A 65 7.415 7.236 4.104 1.00 0.00 C ATOM 0 H PHE A 65 4.981 6.264 -1.439 1.00 0.00 H new ATOM 0 HA PHE A 65 3.690 6.543 1.210 1.00 0.00 H new ATOM 0 HB2 PHE A 65 5.716 8.267 -0.210 1.00 0.00 H new ATOM 0 HB3 PHE A 65 4.511 9.036 0.804 1.00 0.00 H new ATOM 0 HD1 PHE A 65 4.218 7.181 3.043 1.00 0.00 H new ATOM 0 HD2 PHE A 65 7.732 8.355 0.942 1.00 0.00 H new ATOM 0 HE1 PHE A 65 5.572 6.677 5.031 1.00 0.00 H new ATOM 0 HE2 PHE A 65 9.089 7.852 2.928 1.00 0.00 H new ATOM 0 HZ PHE A 65 8.011 7.018 4.978 1.00 0.00 H new ATOM 974 N VAL A 66 1.825 7.960 0.289 1.00 0.00 N ATOM 975 CA VAL A 66 0.625 8.542 -0.301 1.00 0.00 C ATOM 976 C VAL A 66 -0.063 9.490 0.674 1.00 0.00 C ATOM 977 O VAL A 66 -0.590 9.065 1.702 1.00 0.00 O ATOM 978 CB VAL A 66 -0.374 7.452 -0.732 1.00 0.00 C ATOM 979 CG1 VAL A 66 -1.592 8.075 -1.396 1.00 0.00 C ATOM 980 CG2 VAL A 66 0.296 6.451 -1.661 1.00 0.00 C ATOM 0 H VAL A 66 1.791 7.862 1.304 1.00 0.00 H new ATOM 0 HA VAL A 66 0.944 9.100 -1.181 1.00 0.00 H new ATOM 0 HB VAL A 66 -0.708 6.919 0.158 1.00 0.00 H new ATOM 0 HG11 VAL A 66 -2.286 7.289 -1.693 1.00 0.00 H new ATOM 0 HG12 VAL A 66 -2.085 8.748 -0.694 1.00 0.00 H new ATOM 0 HG13 VAL A 66 -1.279 8.635 -2.277 1.00 0.00 H new ATOM 0 HG21 VAL A 66 -0.425 5.688 -1.955 1.00 0.00 H new ATOM 0 HG22 VAL A 66 0.661 6.967 -2.549 1.00 0.00 H new ATOM 0 HG23 VAL A 66 1.133 5.980 -1.145 1.00 0.00 H new ATOM 990 N ARG A 67 -0.053 10.778 0.344 1.00 0.00 N ATOM 991 CA ARG A 67 -0.676 11.787 1.192 1.00 0.00 C ATOM 992 C ARG A 67 -2.032 12.208 0.631 1.00 0.00 C ATOM 993 O ARG A 67 -2.126 12.688 -0.498 1.00 0.00 O ATOM 994 CB ARG A 67 0.235 13.009 1.319 1.00 0.00 C ATOM 995 CG ARG A 67 1.341 12.840 2.349 1.00 0.00 C ATOM 996 CD ARG A 67 2.407 11.870 1.866 1.00 0.00 C ATOM 997 NE ARG A 67 3.266 12.463 0.845 1.00 0.00 N ATOM 998 CZ ARG A 67 4.137 13.435 1.091 1.00 0.00 C ATOM 999 NH1 ARG A 67 4.265 13.920 2.319 1.00 0.00 N ATOM 1000 NH2 ARG A 67 4.884 13.924 0.109 1.00 0.00 N ATOM 0 H ARG A 67 0.379 11.147 -0.503 1.00 0.00 H new ATOM 0 HA ARG A 67 -0.830 11.351 2.179 1.00 0.00 H new ATOM 0 HB2 ARG A 67 0.683 13.220 0.348 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -0.369 13.876 1.586 1.00 0.00 H new ATOM 0 HG2 ARG A 67 1.796 13.808 2.558 1.00 0.00 H new ATOM 0 HG3 ARG A 67 0.916 12.479 3.285 1.00 0.00 H new ATOM 0 HD2 ARG A 67 3.016 11.551 2.712 1.00 0.00 H new ATOM 0 HD3 ARG A 67 1.929 10.977 1.463 1.00 0.00 H new ATOM 0 HE ARG A 67 3.193 12.111 -0.110 1.00 0.00 H new ATOM 0 HH11 ARG A 67 3.694 13.546 3.077 1.00 0.00 H new ATOM 0 HH12 ARG A 67 4.935 14.666 2.505 1.00 0.00 H new ATOM 0 HH21 ARG A 67 4.790 13.553 -0.837 1.00 0.00 H new ATOM 0 HH22 ARG A 67 5.552 14.671 0.300 1.00 0.00 H new ATOM 1014 N PHE A 68 -3.079 12.021 1.427 1.00 0.00 N ATOM 1015 CA PHE A 68 -4.430 12.377 1.010 1.00 0.00 C ATOM 1016 C PHE A 68 -4.761 13.812 1.412 1.00 0.00 C ATOM 1017 O PHE A 68 -4.078 14.409 2.244 1.00 0.00 O ATOM 1018 CB PHE A 68 -5.448 11.416 1.626 1.00 0.00 C ATOM 1019 CG PHE A 68 -5.500 10.079 0.943 1.00 0.00 C ATOM 1020 CD1 PHE A 68 -4.485 9.153 1.126 1.00 0.00 C ATOM 1021 CD2 PHE A 68 -6.562 9.750 0.116 1.00 0.00 C ATOM 1022 CE1 PHE A 68 -4.530 7.921 0.500 1.00 0.00 C ATOM 1023 CE2 PHE A 68 -6.611 8.521 -0.514 1.00 0.00 C ATOM 1024 CZ PHE A 68 -5.595 7.606 -0.323 1.00 0.00 C ATOM 0 H PHE A 68 -3.018 11.625 2.365 1.00 0.00 H new ATOM 0 HA PHE A 68 -4.480 12.300 -0.076 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -5.206 11.268 2.678 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -6.437 11.873 1.588 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -3.649 9.397 1.765 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -7.360 10.462 -0.038 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -3.735 7.206 0.654 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -7.444 8.276 -1.156 1.00 0.00 H new ATOM 0 HZ PHE A 68 -5.632 6.646 -0.816 1.00 0.00 H new ATOM 1034 N SER A 69 -5.815 14.359 0.814 1.00 0.00 N ATOM 1035 CA SER A 69 -6.236 15.725 1.105 1.00 0.00 C ATOM 1036 C SER A 69 -7.118 15.768 2.349 1.00 0.00 C ATOM 1037 O SER A 69 -7.308 16.824 2.953 1.00 0.00 O ATOM 1038 CB SER A 69 -6.989 16.314 -0.089 1.00 0.00 C ATOM 1039 OG SER A 69 -8.258 15.702 -0.244 1.00 0.00 O ATOM 0 H SER A 69 -6.393 13.877 0.125 1.00 0.00 H new ATOM 0 HA SER A 69 -5.344 16.322 1.293 1.00 0.00 H new ATOM 0 HB2 SER A 69 -7.114 17.388 0.050 1.00 0.00 H new ATOM 0 HB3 SER A 69 -6.402 16.176 -0.997 1.00 0.00 H new ATOM 0 HG SER A 69 -8.720 16.097 -1.013 1.00 0.00 H new ATOM 1045 N THR A 70 -7.654 14.612 2.727 1.00 0.00 N ATOM 1046 CA THR A 70 -8.517 14.516 3.898 1.00 0.00 C ATOM 1047 C THR A 70 -8.102 13.355 4.794 1.00 0.00 C ATOM 1048 O THR A 70 -7.557 12.357 4.321 1.00 0.00 O ATOM 1049 CB THR A 70 -9.993 14.337 3.495 1.00 0.00 C ATOM 1050 OG1 THR A 70 -10.149 13.140 2.724 1.00 0.00 O ATOM 1051 CG2 THR A 70 -10.484 15.532 2.691 1.00 0.00 C ATOM 0 H THR A 70 -7.506 13.729 2.239 1.00 0.00 H new ATOM 0 HA THR A 70 -8.409 15.451 4.447 1.00 0.00 H new ATOM 0 HB THR A 70 -10.588 14.263 4.405 1.00 0.00 H new ATOM 0 HG1 THR A 70 -11.090 13.033 2.473 1.00 0.00 H new ATOM 0 HG21 THR A 70 -11.529 15.382 2.418 1.00 0.00 H new ATOM 0 HG22 THR A 70 -10.392 16.437 3.291 1.00 0.00 H new ATOM 0 HG23 THR A 70 -9.884 15.634 1.787 1.00 0.00 H new ATOM 1059 N HIS A 71 -8.365 13.490 6.090 1.00 0.00 N ATOM 1060 CA HIS A 71 -8.018 12.450 7.052 1.00 0.00 C ATOM 1061 C HIS A 71 -8.897 11.217 6.860 1.00 0.00 C ATOM 1062 O HIS A 71 -8.464 10.092 7.102 1.00 0.00 O ATOM 1063 CB HIS A 71 -8.164 12.977 8.480 1.00 0.00 C ATOM 1064 CG HIS A 71 -7.648 12.035 9.522 1.00 0.00 C ATOM 1065 ND1 HIS A 71 -6.327 11.643 9.594 1.00 0.00 N ATOM 1066 CD2 HIS A 71 -8.281 11.407 10.541 1.00 0.00 C ATOM 1067 CE1 HIS A 71 -6.172 10.813 10.610 1.00 0.00 C ATOM 1068 NE2 HIS A 71 -7.342 10.653 11.202 1.00 0.00 N ATOM 0 H HIS A 71 -8.817 14.308 6.498 1.00 0.00 H new ATOM 0 HA HIS A 71 -6.980 12.165 6.882 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -7.633 13.925 8.564 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -9.216 13.182 8.677 1.00 0.00 H new ATOM 0 HD1 HIS A 71 -5.586 11.946 8.962 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -9.329 11.484 10.788 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -5.245 10.344 10.907 1.00 0.00 H new ATOM 1076 N GLU A 72 -10.133 11.440 6.423 1.00 0.00 N ATOM 1077 CA GLU A 72 -11.073 10.348 6.201 1.00 0.00 C ATOM 1078 C GLU A 72 -10.556 9.397 5.125 1.00 0.00 C ATOM 1079 O GLU A 72 -10.238 8.242 5.403 1.00 0.00 O ATOM 1080 CB GLU A 72 -12.442 10.897 5.796 1.00 0.00 C ATOM 1081 CG GLU A 72 -13.326 11.258 6.978 1.00 0.00 C ATOM 1082 CD GLU A 72 -13.783 12.704 6.946 1.00 0.00 C ATOM 1083 OE1 GLU A 72 -12.990 13.584 7.341 1.00 0.00 O ATOM 1084 OE2 GLU A 72 -14.931 12.954 6.527 1.00 0.00 O ATOM 0 H GLU A 72 -10.506 12.367 6.216 1.00 0.00 H new ATOM 0 HA GLU A 72 -11.174 9.794 7.134 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -12.300 11.782 5.175 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -12.954 10.156 5.183 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -14.199 10.605 6.987 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -12.781 11.074 7.904 1.00 0.00 H new ATOM 1091 N SER A 73 -10.476 9.893 3.894 1.00 0.00 N ATOM 1092 CA SER A 73 -10.002 9.087 2.775 1.00 0.00 C ATOM 1093 C SER A 73 -8.845 8.189 3.203 1.00 0.00 C ATOM 1094 O SER A 73 -8.935 6.965 3.125 1.00 0.00 O ATOM 1095 CB SER A 73 -9.561 9.990 1.620 1.00 0.00 C ATOM 1096 OG SER A 73 -10.679 10.476 0.898 1.00 0.00 O ATOM 0 H SER A 73 -10.733 10.849 3.647 1.00 0.00 H new ATOM 0 HA SER A 73 -10.825 8.455 2.440 1.00 0.00 H new ATOM 0 HB2 SER A 73 -8.983 10.828 2.010 1.00 0.00 H new ATOM 0 HB3 SER A 73 -8.905 9.435 0.950 1.00 0.00 H new ATOM 0 HG SER A 73 -10.371 11.051 0.167 1.00 0.00 H new ATOM 1102 N ALA A 74 -7.759 8.808 3.655 1.00 0.00 N ATOM 1103 CA ALA A 74 -6.587 8.066 4.098 1.00 0.00 C ATOM 1104 C ALA A 74 -6.978 6.918 5.022 1.00 0.00 C ATOM 1105 O ALA A 74 -6.451 5.811 4.912 1.00 0.00 O ATOM 1106 CB ALA A 74 -5.606 8.997 4.795 1.00 0.00 C ATOM 0 H ALA A 74 -7.668 9.822 3.724 1.00 0.00 H new ATOM 0 HA ALA A 74 -6.105 7.639 3.218 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -4.735 8.429 5.121 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -5.292 9.779 4.103 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -6.088 9.451 5.661 1.00 0.00 H new ATOM 1112 N ALA A 75 -7.907 7.191 5.933 1.00 0.00 N ATOM 1113 CA ALA A 75 -8.370 6.180 6.877 1.00 0.00 C ATOM 1114 C ALA A 75 -9.148 5.079 6.164 1.00 0.00 C ATOM 1115 O ALA A 75 -9.030 3.901 6.504 1.00 0.00 O ATOM 1116 CB ALA A 75 -9.228 6.820 7.957 1.00 0.00 C ATOM 0 H ALA A 75 -8.353 8.102 6.037 1.00 0.00 H new ATOM 0 HA ALA A 75 -7.496 5.727 7.344 1.00 0.00 H new ATOM 0 HB1 ALA A 75 -9.567 6.054 8.654 1.00 0.00 H new ATOM 0 HB2 ALA A 75 -8.641 7.565 8.494 1.00 0.00 H new ATOM 0 HB3 ALA A 75 -10.092 7.300 7.498 1.00 0.00 H new ATOM 1122 N HIS A 76 -9.945 5.470 5.174 1.00 0.00 N ATOM 1123 CA HIS A 76 -10.742 4.516 4.412 1.00 0.00 C ATOM 1124 C HIS A 76 -9.846 3.550 3.643 1.00 0.00 C ATOM 1125 O HIS A 76 -10.154 2.365 3.520 1.00 0.00 O ATOM 1126 CB HIS A 76 -11.669 5.251 3.444 1.00 0.00 C ATOM 1127 CG HIS A 76 -12.945 5.717 4.074 1.00 0.00 C ATOM 1128 ND1 HIS A 76 -13.876 4.856 4.617 1.00 0.00 N ATOM 1129 CD2 HIS A 76 -13.443 6.963 4.249 1.00 0.00 C ATOM 1130 CE1 HIS A 76 -14.891 5.552 5.095 1.00 0.00 C ATOM 1131 NE2 HIS A 76 -14.653 6.834 4.886 1.00 0.00 N ATOM 0 H HIS A 76 -10.056 6.441 4.881 1.00 0.00 H new ATOM 0 HA HIS A 76 -11.345 3.942 5.115 1.00 0.00 H new ATOM 0 HB2 HIS A 76 -11.142 6.111 3.032 1.00 0.00 H new ATOM 0 HB3 HIS A 76 -11.905 4.592 2.609 1.00 0.00 H new ATOM 0 HD2 HIS A 76 -12.976 7.888 3.944 1.00 0.00 H new ATOM 0 HE1 HIS A 76 -15.767 5.142 5.575 1.00 0.00 H new ATOM 0 HE2 HIS A 76 -15.267 7.603 5.154 1.00 0.00 H new ATOM 1139 N ALA A 77 -8.736 4.066 3.124 1.00 0.00 N ATOM 1140 CA ALA A 77 -7.795 3.250 2.367 1.00 0.00 C ATOM 1141 C ALA A 77 -6.927 2.408 3.296 1.00 0.00 C ATOM 1142 O ALA A 77 -6.511 1.305 2.941 1.00 0.00 O ATOM 1143 CB ALA A 77 -6.925 4.131 1.483 1.00 0.00 C ATOM 0 H ALA A 77 -8.467 5.046 3.214 1.00 0.00 H new ATOM 0 HA ALA A 77 -8.368 2.572 1.734 1.00 0.00 H new ATOM 0 HB1 ALA A 77 -6.227 3.508 0.923 1.00 0.00 H new ATOM 0 HB2 ALA A 77 -7.556 4.684 0.787 1.00 0.00 H new ATOM 0 HB3 ALA A 77 -6.368 4.832 2.104 1.00 0.00 H new ATOM 1149 N ILE A 78 -6.659 2.935 4.486 1.00 0.00 N ATOM 1150 CA ILE A 78 -5.842 2.230 5.466 1.00 0.00 C ATOM 1151 C ILE A 78 -6.606 1.063 6.082 1.00 0.00 C ATOM 1152 O ILE A 78 -6.128 -0.073 6.086 1.00 0.00 O ATOM 1153 CB ILE A 78 -5.374 3.173 6.591 1.00 0.00 C ATOM 1154 CG1 ILE A 78 -4.288 4.119 6.074 1.00 0.00 C ATOM 1155 CG2 ILE A 78 -4.863 2.370 7.777 1.00 0.00 C ATOM 1156 CD1 ILE A 78 -3.981 5.261 7.019 1.00 0.00 C ATOM 0 H ILE A 78 -6.995 3.847 4.795 1.00 0.00 H new ATOM 0 HA ILE A 78 -4.970 1.850 4.934 1.00 0.00 H new ATOM 0 HB ILE A 78 -6.224 3.771 6.921 1.00 0.00 H new ATOM 0 HG12 ILE A 78 -3.376 3.549 5.897 1.00 0.00 H new ATOM 0 HG13 ILE A 78 -4.601 4.527 5.113 1.00 0.00 H new ATOM 0 HG21 ILE A 78 -4.536 3.050 8.563 1.00 0.00 H new ATOM 0 HG22 ILE A 78 -5.662 1.734 8.157 1.00 0.00 H new ATOM 0 HG23 ILE A 78 -4.024 1.750 7.462 1.00 0.00 H new ATOM 0 HD11 ILE A 78 -3.203 5.891 6.588 1.00 0.00 H new ATOM 0 HD12 ILE A 78 -4.882 5.854 7.177 1.00 0.00 H new ATOM 0 HD13 ILE A 78 -3.638 4.861 7.973 1.00 0.00 H new ATOM 1168 N VAL A 79 -7.796 1.349 6.600 1.00 0.00 N ATOM 1169 CA VAL A 79 -8.628 0.322 7.217 1.00 0.00 C ATOM 1170 C VAL A 79 -8.819 -0.866 6.280 1.00 0.00 C ATOM 1171 O VAL A 79 -8.947 -2.005 6.725 1.00 0.00 O ATOM 1172 CB VAL A 79 -10.009 0.880 7.609 1.00 0.00 C ATOM 1173 CG1 VAL A 79 -9.884 1.835 8.786 1.00 0.00 C ATOM 1174 CG2 VAL A 79 -10.662 1.569 6.420 1.00 0.00 C ATOM 0 H VAL A 79 -8.206 2.283 6.605 1.00 0.00 H new ATOM 0 HA VAL A 79 -8.109 -0.008 8.117 1.00 0.00 H new ATOM 0 HB VAL A 79 -10.645 0.048 7.912 1.00 0.00 H new ATOM 0 HG11 VAL A 79 -10.870 2.219 9.049 1.00 0.00 H new ATOM 0 HG12 VAL A 79 -9.461 1.306 9.640 1.00 0.00 H new ATOM 0 HG13 VAL A 79 -9.232 2.665 8.514 1.00 0.00 H new ATOM 0 HG21 VAL A 79 -11.637 1.957 6.715 1.00 0.00 H new ATOM 0 HG22 VAL A 79 -10.030 2.391 6.084 1.00 0.00 H new ATOM 0 HG23 VAL A 79 -10.787 0.853 5.608 1.00 0.00 H new ATOM 1184 N SER A 80 -8.837 -0.589 4.979 1.00 0.00 N ATOM 1185 CA SER A 80 -9.016 -1.635 3.979 1.00 0.00 C ATOM 1186 C SER A 80 -7.671 -2.214 3.552 1.00 0.00 C ATOM 1187 O SER A 80 -7.336 -3.351 3.885 1.00 0.00 O ATOM 1188 CB SER A 80 -9.756 -1.082 2.759 1.00 0.00 C ATOM 1189 OG SER A 80 -11.159 -1.213 2.913 1.00 0.00 O ATOM 0 H SER A 80 -8.730 0.349 4.594 1.00 0.00 H new ATOM 0 HA SER A 80 -9.610 -2.432 4.425 1.00 0.00 H new ATOM 0 HB2 SER A 80 -9.499 -0.032 2.618 1.00 0.00 H new ATOM 0 HB3 SER A 80 -9.434 -1.612 1.863 1.00 0.00 H new ATOM 0 HG SER A 80 -11.610 -0.851 2.122 1.00 0.00 H new ATOM 1195 N VAL A 81 -6.902 -1.423 2.810 1.00 0.00 N ATOM 1196 CA VAL A 81 -5.592 -1.854 2.337 1.00 0.00 C ATOM 1197 C VAL A 81 -4.825 -2.586 3.433 1.00 0.00 C ATOM 1198 O VAL A 81 -4.051 -3.500 3.157 1.00 0.00 O ATOM 1199 CB VAL A 81 -4.751 -0.662 1.846 1.00 0.00 C ATOM 1200 CG1 VAL A 81 -3.385 -1.131 1.369 1.00 0.00 C ATOM 1201 CG2 VAL A 81 -5.483 0.087 0.742 1.00 0.00 C ATOM 0 H VAL A 81 -7.164 -0.480 2.523 1.00 0.00 H new ATOM 0 HA VAL A 81 -5.766 -2.534 1.503 1.00 0.00 H new ATOM 0 HB VAL A 81 -4.601 0.023 2.681 1.00 0.00 H new ATOM 0 HG11 VAL A 81 -2.805 -0.274 1.026 1.00 0.00 H new ATOM 0 HG12 VAL A 81 -2.860 -1.618 2.191 1.00 0.00 H new ATOM 0 HG13 VAL A 81 -3.509 -1.837 0.548 1.00 0.00 H new ATOM 0 HG21 VAL A 81 -4.874 0.927 0.407 1.00 0.00 H new ATOM 0 HG22 VAL A 81 -5.665 -0.586 -0.095 1.00 0.00 H new ATOM 0 HG23 VAL A 81 -6.434 0.458 1.123 1.00 0.00 H new ATOM 1211 N ASN A 82 -5.048 -2.177 4.677 1.00 0.00 N ATOM 1212 CA ASN A 82 -4.378 -2.793 5.817 1.00 0.00 C ATOM 1213 C ASN A 82 -4.671 -4.289 5.876 1.00 0.00 C ATOM 1214 O ASN A 82 -5.659 -4.714 6.472 1.00 0.00 O ATOM 1215 CB ASN A 82 -4.820 -2.122 7.119 1.00 0.00 C ATOM 1216 CG ASN A 82 -4.407 -2.912 8.346 1.00 0.00 C ATOM 1217 OD1 ASN A 82 -3.296 -3.440 8.413 1.00 0.00 O ATOM 1218 ND2 ASN A 82 -5.302 -2.998 9.323 1.00 0.00 N ATOM 0 H ASN A 82 -5.688 -1.421 4.922 1.00 0.00 H new ATOM 0 HA ASN A 82 -3.304 -2.656 5.693 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -4.391 -1.122 7.173 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -5.904 -2.004 7.114 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -5.081 -3.518 10.173 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -6.210 -2.544 9.224 1.00 0.00 H new ATOM 1225 N GLY A 83 -3.804 -5.082 5.254 1.00 0.00 N ATOM 1226 CA GLY A 83 -3.988 -6.521 5.249 1.00 0.00 C ATOM 1227 C GLY A 83 -4.399 -7.048 3.889 1.00 0.00 C ATOM 1228 O GLY A 83 -4.915 -8.161 3.775 1.00 0.00 O ATOM 0 H GLY A 83 -2.978 -4.754 4.754 1.00 0.00 H new ATOM 0 HA2 GLY A 83 -3.061 -7.004 5.557 1.00 0.00 H new ATOM 0 HA3 GLY A 83 -4.747 -6.790 5.984 1.00 0.00 H new ATOM 1232 N THR A 84 -4.172 -6.248 2.853 1.00 0.00 N ATOM 1233 CA THR A 84 -4.525 -6.638 1.494 1.00 0.00 C ATOM 1234 C THR A 84 -3.321 -7.210 0.755 1.00 0.00 C ATOM 1235 O THR A 84 -2.173 -6.939 1.112 1.00 0.00 O ATOM 1236 CB THR A 84 -5.085 -5.446 0.694 1.00 0.00 C ATOM 1237 OG1 THR A 84 -4.229 -4.309 0.848 1.00 0.00 O ATOM 1238 CG2 THR A 84 -6.490 -5.097 1.157 1.00 0.00 C ATOM 0 H THR A 84 -3.745 -5.325 2.929 1.00 0.00 H new ATOM 0 HA THR A 84 -5.295 -7.405 1.576 1.00 0.00 H new ATOM 0 HB THR A 84 -5.127 -5.729 -0.358 1.00 0.00 H new ATOM 0 HG1 THR A 84 -4.181 -4.061 1.795 1.00 0.00 H new ATOM 0 HG21 THR A 84 -6.865 -4.253 0.578 1.00 0.00 H new ATOM 0 HG22 THR A 84 -7.145 -5.956 1.011 1.00 0.00 H new ATOM 0 HG23 THR A 84 -6.469 -4.832 2.214 1.00 0.00 H new ATOM 1246 N THR A 85 -3.587 -8.004 -0.278 1.00 0.00 N ATOM 1247 CA THR A 85 -2.524 -8.616 -1.066 1.00 0.00 C ATOM 1248 C THR A 85 -2.528 -8.088 -2.496 1.00 0.00 C ATOM 1249 O THR A 85 -3.408 -8.426 -3.289 1.00 0.00 O ATOM 1250 CB THR A 85 -2.659 -10.150 -1.096 1.00 0.00 C ATOM 1251 OG1 THR A 85 -2.930 -10.644 0.220 1.00 0.00 O ATOM 1252 CG2 THR A 85 -1.390 -10.794 -1.634 1.00 0.00 C ATOM 0 H THR A 85 -4.530 -8.238 -0.588 1.00 0.00 H new ATOM 0 HA THR A 85 -1.582 -8.352 -0.586 1.00 0.00 H new ATOM 0 HB THR A 85 -3.487 -10.407 -1.757 1.00 0.00 H new ATOM 0 HG1 THR A 85 -3.016 -11.620 0.192 1.00 0.00 H new ATOM 0 HG21 THR A 85 -1.509 -11.877 -1.646 1.00 0.00 H new ATOM 0 HG22 THR A 85 -1.203 -10.438 -2.647 1.00 0.00 H new ATOM 0 HG23 THR A 85 -0.548 -10.528 -0.995 1.00 0.00 H new ATOM 1260 N ILE A 86 -1.541 -7.259 -2.819 1.00 0.00 N ATOM 1261 CA ILE A 86 -1.431 -6.687 -4.155 1.00 0.00 C ATOM 1262 C ILE A 86 -0.462 -7.489 -5.019 1.00 0.00 C ATOM 1263 O ILE A 86 0.739 -7.522 -4.753 1.00 0.00 O ATOM 1264 CB ILE A 86 -0.961 -5.221 -4.102 1.00 0.00 C ATOM 1265 CG1 ILE A 86 -1.991 -4.358 -3.371 1.00 0.00 C ATOM 1266 CG2 ILE A 86 -0.720 -4.692 -5.508 1.00 0.00 C ATOM 1267 CD1 ILE A 86 -1.532 -2.936 -3.137 1.00 0.00 C ATOM 0 H ILE A 86 -0.806 -6.969 -2.174 1.00 0.00 H new ATOM 0 HA ILE A 86 -2.426 -6.726 -4.598 1.00 0.00 H new ATOM 0 HB ILE A 86 -0.021 -5.175 -3.551 1.00 0.00 H new ATOM 0 HG12 ILE A 86 -2.915 -4.342 -3.949 1.00 0.00 H new ATOM 0 HG13 ILE A 86 -2.223 -4.819 -2.411 1.00 0.00 H new ATOM 0 HG21 ILE A 86 -0.388 -3.655 -5.455 1.00 0.00 H new ATOM 0 HG22 ILE A 86 0.047 -5.293 -5.997 1.00 0.00 H new ATOM 0 HG23 ILE A 86 -1.645 -4.748 -6.081 1.00 0.00 H new ATOM 0 HD11 ILE A 86 -2.313 -2.383 -2.614 1.00 0.00 H new ATOM 0 HD12 ILE A 86 -0.625 -2.941 -2.533 1.00 0.00 H new ATOM 0 HD13 ILE A 86 -1.328 -2.457 -4.095 1.00 0.00 H new ATOM 1279 N GLU A 87 -0.994 -8.131 -6.053 1.00 0.00 N ATOM 1280 CA GLU A 87 -0.176 -8.933 -6.957 1.00 0.00 C ATOM 1281 C GLU A 87 0.463 -10.105 -6.217 1.00 0.00 C ATOM 1282 O GLU A 87 1.523 -10.594 -6.604 1.00 0.00 O ATOM 1283 CB GLU A 87 0.911 -8.068 -7.598 1.00 0.00 C ATOM 1284 CG GLU A 87 0.363 -6.903 -8.405 1.00 0.00 C ATOM 1285 CD GLU A 87 -0.008 -7.298 -9.821 1.00 0.00 C ATOM 1286 OE1 GLU A 87 -0.911 -8.145 -9.984 1.00 0.00 O ATOM 1287 OE2 GLU A 87 0.605 -6.761 -10.767 1.00 0.00 O ATOM 0 H GLU A 87 -1.987 -8.112 -6.286 1.00 0.00 H new ATOM 0 HA GLU A 87 -0.824 -9.329 -7.739 1.00 0.00 H new ATOM 0 HB2 GLU A 87 1.565 -7.682 -6.816 1.00 0.00 H new ATOM 0 HB3 GLU A 87 1.525 -8.692 -8.247 1.00 0.00 H new ATOM 0 HG2 GLU A 87 -0.516 -6.499 -7.902 1.00 0.00 H new ATOM 0 HG3 GLU A 87 1.106 -6.106 -8.437 1.00 0.00 H new ATOM 1294 N GLY A 88 -0.192 -10.551 -5.149 1.00 0.00 N ATOM 1295 CA GLY A 88 0.326 -11.661 -4.371 1.00 0.00 C ATOM 1296 C GLY A 88 1.317 -11.216 -3.314 1.00 0.00 C ATOM 1297 O GLY A 88 2.077 -12.028 -2.783 1.00 0.00 O ATOM 0 H GLY A 88 -1.072 -10.163 -4.809 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -0.502 -12.182 -3.891 1.00 0.00 H new ATOM 0 HA3 GLY A 88 0.808 -12.375 -5.039 1.00 0.00 H new ATOM 1301 N HIS A 89 1.312 -9.923 -3.007 1.00 0.00 N ATOM 1302 CA HIS A 89 2.219 -9.371 -2.007 1.00 0.00 C ATOM 1303 C HIS A 89 1.444 -8.637 -0.917 1.00 0.00 C ATOM 1304 O HIS A 89 0.685 -7.709 -1.199 1.00 0.00 O ATOM 1305 CB HIS A 89 3.221 -8.422 -2.665 1.00 0.00 C ATOM 1306 CG HIS A 89 4.085 -9.082 -3.694 1.00 0.00 C ATOM 1307 ND1 HIS A 89 5.316 -9.631 -3.404 1.00 0.00 N ATOM 1308 CD2 HIS A 89 3.889 -9.282 -5.019 1.00 0.00 C ATOM 1309 CE1 HIS A 89 5.842 -10.137 -4.504 1.00 0.00 C ATOM 1310 NE2 HIS A 89 4.995 -9.939 -5.499 1.00 0.00 N ATOM 0 H HIS A 89 0.690 -9.238 -3.436 1.00 0.00 H new ATOM 0 HA HIS A 89 2.761 -10.198 -1.548 1.00 0.00 H new ATOM 0 HB2 HIS A 89 2.678 -7.600 -3.132 1.00 0.00 H new ATOM 0 HB3 HIS A 89 3.857 -7.987 -1.894 1.00 0.00 H new ATOM 0 HD2 HIS A 89 3.024 -8.981 -5.591 1.00 0.00 H new ATOM 0 HE1 HIS A 89 6.801 -10.629 -4.578 1.00 0.00 H new ATOM 0 HE2 HIS A 89 5.139 -10.227 -6.467 1.00 0.00 H new ATOM 1318 N VAL A 90 1.639 -9.059 0.328 1.00 0.00 N ATOM 1319 CA VAL A 90 0.959 -8.441 1.460 1.00 0.00 C ATOM 1320 C VAL A 90 1.410 -6.997 1.652 1.00 0.00 C ATOM 1321 O VAL A 90 2.595 -6.726 1.845 1.00 0.00 O ATOM 1322 CB VAL A 90 1.213 -9.224 2.762 1.00 0.00 C ATOM 1323 CG1 VAL A 90 2.681 -9.603 2.880 1.00 0.00 C ATOM 1324 CG2 VAL A 90 0.765 -8.410 3.968 1.00 0.00 C ATOM 0 H VAL A 90 2.262 -9.826 0.578 1.00 0.00 H new ATOM 0 HA VAL A 90 -0.108 -8.458 1.236 1.00 0.00 H new ATOM 0 HB VAL A 90 0.627 -10.143 2.734 1.00 0.00 H new ATOM 0 HG11 VAL A 90 2.841 -10.155 3.806 1.00 0.00 H new ATOM 0 HG12 VAL A 90 2.965 -10.226 2.032 1.00 0.00 H new ATOM 0 HG13 VAL A 90 3.291 -8.699 2.887 1.00 0.00 H new ATOM 0 HG21 VAL A 90 0.951 -8.978 4.880 1.00 0.00 H new ATOM 0 HG22 VAL A 90 1.323 -7.474 4.003 1.00 0.00 H new ATOM 0 HG23 VAL A 90 -0.300 -8.195 3.886 1.00 0.00 H new ATOM 1334 N VAL A 91 0.457 -6.073 1.596 1.00 0.00 N ATOM 1335 CA VAL A 91 0.755 -4.656 1.765 1.00 0.00 C ATOM 1336 C VAL A 91 0.323 -4.164 3.142 1.00 0.00 C ATOM 1337 O VAL A 91 -0.667 -4.637 3.700 1.00 0.00 O ATOM 1338 CB VAL A 91 0.062 -3.804 0.686 1.00 0.00 C ATOM 1339 CG1 VAL A 91 0.466 -4.271 -0.704 1.00 0.00 C ATOM 1340 CG2 VAL A 91 -1.449 -3.854 0.857 1.00 0.00 C ATOM 0 H VAL A 91 -0.529 -6.280 1.435 1.00 0.00 H new ATOM 0 HA VAL A 91 1.835 -4.546 1.666 1.00 0.00 H new ATOM 0 HB VAL A 91 0.383 -2.769 0.803 1.00 0.00 H new ATOM 0 HG11 VAL A 91 -0.034 -3.657 -1.454 1.00 0.00 H new ATOM 0 HG12 VAL A 91 1.546 -4.178 -0.820 1.00 0.00 H new ATOM 0 HG13 VAL A 91 0.176 -5.313 -0.836 1.00 0.00 H new ATOM 0 HG21 VAL A 91 -1.923 -3.246 0.086 1.00 0.00 H new ATOM 0 HG22 VAL A 91 -1.791 -4.885 0.768 1.00 0.00 H new ATOM 0 HG23 VAL A 91 -1.717 -3.467 1.840 1.00 0.00 H new ATOM 1350 N LYS A 92 1.071 -3.209 3.684 1.00 0.00 N ATOM 1351 CA LYS A 92 0.764 -2.649 4.995 1.00 0.00 C ATOM 1352 C LYS A 92 0.472 -1.155 4.895 1.00 0.00 C ATOM 1353 O LYS A 92 1.268 -0.393 4.343 1.00 0.00 O ATOM 1354 CB LYS A 92 1.928 -2.889 5.959 1.00 0.00 C ATOM 1355 CG LYS A 92 3.185 -2.114 5.600 1.00 0.00 C ATOM 1356 CD LYS A 92 4.403 -3.020 5.541 1.00 0.00 C ATOM 1357 CE LYS A 92 4.977 -3.272 6.927 1.00 0.00 C ATOM 1358 NZ LYS A 92 6.059 -2.306 7.262 1.00 0.00 N ATOM 0 H LYS A 92 1.894 -2.807 3.236 1.00 0.00 H new ATOM 0 HA LYS A 92 -0.126 -3.149 5.377 1.00 0.00 H new ATOM 0 HB2 LYS A 92 1.617 -2.614 6.967 1.00 0.00 H new ATOM 0 HB3 LYS A 92 2.160 -3.954 5.977 1.00 0.00 H new ATOM 0 HG2 LYS A 92 3.048 -1.624 4.636 1.00 0.00 H new ATOM 0 HG3 LYS A 92 3.351 -1.328 6.336 1.00 0.00 H new ATOM 0 HD2 LYS A 92 4.130 -3.970 5.081 1.00 0.00 H new ATOM 0 HD3 LYS A 92 5.165 -2.566 4.907 1.00 0.00 H new ATOM 0 HE2 LYS A 92 4.182 -3.198 7.669 1.00 0.00 H new ATOM 0 HE3 LYS A 92 5.368 -4.288 6.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 6.964 -2.812 7.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 6.129 -1.590 6.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 5.841 -1.840 8.166 1.00 0.00 H new ATOM 1372 N CYS A 93 -0.670 -0.743 5.431 1.00 0.00 N ATOM 1373 CA CYS A 93 -1.066 0.660 5.403 1.00 0.00 C ATOM 1374 C CYS A 93 -0.999 1.274 6.798 1.00 0.00 C ATOM 1375 O CYS A 93 -1.708 0.846 7.709 1.00 0.00 O ATOM 1376 CB CYS A 93 -2.480 0.802 4.837 1.00 0.00 C ATOM 1377 SG CYS A 93 -2.579 1.817 3.344 1.00 0.00 S ATOM 0 H CYS A 93 -1.339 -1.361 5.891 1.00 0.00 H new ATOM 0 HA CYS A 93 -0.369 1.195 4.758 1.00 0.00 H new ATOM 0 HB2 CYS A 93 -2.872 -0.190 4.615 1.00 0.00 H new ATOM 0 HB3 CYS A 93 -3.124 1.236 5.602 1.00 0.00 H new ATOM 0 HG CYS A 93 -3.826 2.052 3.061 1.00 0.00 H new ATOM 1383 N TYR A 94 -0.142 2.275 6.958 1.00 0.00 N ATOM 1384 CA TYR A 94 0.019 2.944 8.243 1.00 0.00 C ATOM 1385 C TYR A 94 -0.090 4.458 8.088 1.00 0.00 C ATOM 1386 O TYR A 94 -0.338 4.964 6.993 1.00 0.00 O ATOM 1387 CB TYR A 94 1.369 2.581 8.864 1.00 0.00 C ATOM 1388 CG TYR A 94 1.587 1.092 9.011 1.00 0.00 C ATOM 1389 CD1 TYR A 94 0.629 0.285 9.613 1.00 0.00 C ATOM 1390 CD2 TYR A 94 2.750 0.490 8.547 1.00 0.00 C ATOM 1391 CE1 TYR A 94 0.824 -1.075 9.751 1.00 0.00 C ATOM 1392 CE2 TYR A 94 2.954 -0.870 8.678 1.00 0.00 C ATOM 1393 CZ TYR A 94 1.987 -1.648 9.281 1.00 0.00 C ATOM 1394 OH TYR A 94 2.185 -3.003 9.414 1.00 0.00 O ATOM 0 H TYR A 94 0.452 2.641 6.214 1.00 0.00 H new ATOM 0 HA TYR A 94 -0.781 2.606 8.902 1.00 0.00 H new ATOM 0 HB2 TYR A 94 2.166 2.997 8.248 1.00 0.00 H new ATOM 0 HB3 TYR A 94 1.446 3.050 9.845 1.00 0.00 H new ATOM 0 HD1 TYR A 94 -0.284 0.730 9.979 1.00 0.00 H new ATOM 0 HD2 TYR A 94 3.509 1.097 8.075 1.00 0.00 H new ATOM 0 HE1 TYR A 94 0.070 -1.686 10.224 1.00 0.00 H new ATOM 0 HE2 TYR A 94 3.864 -1.321 8.311 1.00 0.00 H new ATOM 0 HH TYR A 94 1.320 -3.463 9.395 1.00 0.00 H new ATOM 1404 N TRP A 95 0.098 5.174 9.190 1.00 0.00 N ATOM 1405 CA TRP A 95 0.021 6.631 9.177 1.00 0.00 C ATOM 1406 C TRP A 95 1.402 7.247 8.978 1.00 0.00 C ATOM 1407 O TRP A 95 2.136 7.472 9.939 1.00 0.00 O ATOM 1408 CB TRP A 95 -0.595 7.141 10.480 1.00 0.00 C ATOM 1409 CG TRP A 95 -2.094 7.101 10.485 1.00 0.00 C ATOM 1410 CD1 TRP A 95 -2.891 6.350 11.299 1.00 0.00 C ATOM 1411 CD2 TRP A 95 -2.973 7.843 9.632 1.00 0.00 C ATOM 1412 NE1 TRP A 95 -4.214 6.580 11.005 1.00 0.00 N ATOM 1413 CE2 TRP A 95 -4.290 7.493 9.986 1.00 0.00 C ATOM 1414 CE3 TRP A 95 -2.776 8.770 8.605 1.00 0.00 C ATOM 1415 CZ2 TRP A 95 -5.402 8.036 9.348 1.00 0.00 C ATOM 1416 CZ3 TRP A 95 -3.880 9.308 7.972 1.00 0.00 C ATOM 1417 CH2 TRP A 95 -5.179 8.942 8.347 1.00 0.00 C ATOM 0 H TRP A 95 0.305 4.770 10.104 1.00 0.00 H new ATOM 0 HA TRP A 95 -0.613 6.929 8.342 1.00 0.00 H new ATOM 0 HB2 TRP A 95 -0.220 6.542 11.310 1.00 0.00 H new ATOM 0 HB3 TRP A 95 -0.266 8.166 10.653 1.00 0.00 H new ATOM 0 HD1 TRP A 95 -2.535 5.674 12.062 1.00 0.00 H new ATOM 0 HE1 TRP A 95 -5.010 6.142 11.470 1.00 0.00 H new ATOM 0 HE3 TRP A 95 -1.778 9.061 8.311 1.00 0.00 H new ATOM 0 HZ2 TRP A 95 -6.404 7.752 9.633 1.00 0.00 H new ATOM 0 HZ3 TRP A 95 -3.739 10.023 7.175 1.00 0.00 H new ATOM 0 HH2 TRP A 95 -6.022 9.384 7.836 1.00 0.00 H new ATOM 1428 N GLY A 96 1.749 7.517 7.724 1.00 0.00 N ATOM 1429 CA GLY A 96 3.041 8.106 7.422 1.00 0.00 C ATOM 1430 C GLY A 96 3.357 9.296 8.305 1.00 0.00 C ATOM 1431 O GLY A 96 2.597 10.264 8.353 1.00 0.00 O ATOM 0 H GLY A 96 1.159 7.339 6.911 1.00 0.00 H new ATOM 0 HA2 GLY A 96 3.818 7.351 7.543 1.00 0.00 H new ATOM 0 HA3 GLY A 96 3.059 8.418 6.378 1.00 0.00 H new