USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 376 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 50 SER OG : rot 101:sc= 1.08 USER MOD Set 1.2: A 54 THR OG1 : rot 63:sc= 0.333 USER MOD Set 2.1: A 18 CYS SG : rot 168:sc= 0.104 USER MOD Set 2.2: A 21 CYS SG : rot -26:sc= -1.96 USER MOD Set 2.3: A 39 CYS SG : rot 68:sc= -0.597 USER MOD Set 2.4: A 42 CYS SG : rot 120:sc= 0.143 USER MOD Set 3.1: A 33 CYS SG : rot 69:sc= -9.92! USER MOD Set 3.2: A 34 CYS SG : rot 114:sc= 0.791 USER MOD Set 3.3: A 36 ASN :FLIP amide:sc= -0.894 F(o=-16!,f=-13) USER MOD Set 3.4: A 55 CYS SG : rot 153:sc= -1.65 USER MOD Set 3.5: A 57 THR OG1 : rot -167:sc= 0.188 USER MOD Set 3.6: A 58 CYS SG : rot -144:sc= -1.7 USER MOD Set 4.1: A 25 MET CE :methyl -113:sc= -0.615 (180deg=-1.56) USER MOD Set 4.2: A 37 SER OG : rot 23:sc= 0.403! USER MOD Single : A 22 LYS NZ :NH3+ 148:sc= -0.304 (180deg=-1.02) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 30:sc= 0 USER MOD Single : A 45 THR OG1 : rot 67:sc= 0.117 USER MOD Single : A 53 HIS : no HE2:sc= -0.164 K(o=-0.16,f=-1.4) USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=-0.0067) USER MOD Single : A 60 GLN : amide:sc= -4.82! C(o=-4.8!,f=-9.2!) USER MOD Single : A 61 ASN :FLIP amide:sc= -0.166 F(o=-0.72,f=-0.17) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 179 N LEU A 16 0.160 -11.570 -3.529 1.00 0.00 N ATOM 180 CA LEU A 16 -0.275 -11.493 -2.139 1.00 0.00 C ATOM 181 C LEU A 16 0.616 -10.547 -1.340 1.00 0.00 C ATOM 182 O LEU A 16 0.208 -10.016 -0.306 1.00 0.00 O ATOM 183 CB LEU A 16 -0.262 -12.883 -1.501 1.00 0.00 C ATOM 184 CG LEU A 16 -1.537 -13.711 -1.670 1.00 0.00 C ATOM 185 CD1 LEU A 16 -1.334 -15.120 -1.137 1.00 0.00 C ATOM 186 CD2 LEU A 16 -2.707 -13.037 -0.967 1.00 0.00 C ATOM 0 HA LEU A 16 -1.293 -11.103 -2.125 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.571 -13.446 -1.921 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.065 -12.770 -0.435 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.766 -13.777 -2.734 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.252 -15.694 -1.266 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.524 -15.603 -1.684 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.080 -15.075 -0.078 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.606 -13.640 -1.097 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.486 -12.940 0.096 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.868 -12.048 -1.396 1.00 0.00 H new ATOM 198 N LEU A 17 1.836 -10.339 -1.827 1.00 0.00 N ATOM 199 CA LEU A 17 2.785 -9.456 -1.160 1.00 0.00 C ATOM 200 C LEU A 17 2.788 -8.074 -1.806 1.00 0.00 C ATOM 201 O LEU A 17 2.350 -7.908 -2.945 1.00 0.00 O ATOM 202 CB LEU A 17 4.191 -10.057 -1.209 1.00 0.00 C ATOM 203 CG LEU A 17 4.347 -11.450 -0.600 1.00 0.00 C ATOM 204 CD1 LEU A 17 5.769 -11.956 -0.782 1.00 0.00 C ATOM 205 CD2 LEU A 17 3.968 -11.434 0.874 1.00 0.00 C ATOM 0 H LEU A 17 2.190 -10.770 -2.681 1.00 0.00 H new ATOM 0 HA LEU A 17 2.477 -9.350 -0.120 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.510 -10.100 -2.250 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.872 -9.379 -0.695 1.00 0.00 H new ATOM 0 HG LEU A 17 3.672 -12.130 -1.120 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.861 -12.949 -0.342 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.004 -12.007 -1.845 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.463 -11.275 -0.289 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.085 -12.434 1.291 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.616 -10.740 1.409 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.931 -11.116 0.980 1.00 0.00 H new ATOM 217 N CYS A 18 3.286 -7.084 -1.072 1.00 0.00 N ATOM 218 CA CYS A 18 3.348 -5.717 -1.572 1.00 0.00 C ATOM 219 C CYS A 18 4.689 -5.446 -2.250 1.00 0.00 C ATOM 220 O CYS A 18 5.499 -6.355 -2.434 1.00 0.00 O ATOM 221 CB CYS A 18 3.132 -4.723 -0.430 1.00 0.00 C ATOM 222 SG CYS A 18 4.536 -4.601 0.725 1.00 0.00 S ATOM 0 H CYS A 18 3.653 -7.204 -0.128 1.00 0.00 H new ATOM 0 HA CYS A 18 2.555 -5.590 -2.309 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.936 -3.737 -0.853 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.241 -5.014 0.127 1.00 0.00 H new ATOM 0 HG CYS A 18 4.373 -3.569 1.499 1.00 0.00 H new ATOM 227 N LEU A 19 4.915 -4.190 -2.619 1.00 0.00 N ATOM 228 CA LEU A 19 6.157 -3.799 -3.276 1.00 0.00 C ATOM 229 C LEU A 19 7.081 -3.069 -2.306 1.00 0.00 C ATOM 230 O LEU A 19 8.296 -3.025 -2.503 1.00 0.00 O ATOM 231 CB LEU A 19 5.860 -2.906 -4.483 1.00 0.00 C ATOM 232 CG LEU A 19 4.816 -3.434 -5.467 1.00 0.00 C ATOM 233 CD1 LEU A 19 4.469 -2.372 -6.498 1.00 0.00 C ATOM 234 CD2 LEU A 19 5.317 -4.699 -6.148 1.00 0.00 C ATOM 0 H LEU A 19 4.255 -3.426 -2.475 1.00 0.00 H new ATOM 0 HA LEU A 19 6.659 -4.705 -3.616 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.527 -1.934 -4.118 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.791 -2.741 -5.026 1.00 0.00 H new ATOM 0 HG LEU A 19 3.911 -3.679 -4.911 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.725 -2.766 -7.190 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.067 -1.493 -5.994 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.367 -2.094 -7.051 1.00 0.00 H new ATOM 0 HD21 LEU A 19 4.561 -5.061 -6.845 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.236 -4.480 -6.691 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.513 -5.464 -5.396 1.00 0.00 H new ATOM 246 N ILE A 20 6.497 -2.500 -1.257 1.00 0.00 N ATOM 247 CA ILE A 20 7.267 -1.776 -0.254 1.00 0.00 C ATOM 248 C ILE A 20 8.020 -2.737 0.661 1.00 0.00 C ATOM 249 O ILE A 20 9.232 -2.916 0.530 1.00 0.00 O ATOM 250 CB ILE A 20 6.365 -0.871 0.605 1.00 0.00 C ATOM 251 CG1 ILE A 20 5.901 0.341 -0.207 1.00 0.00 C ATOM 252 CG2 ILE A 20 7.102 -0.425 1.860 1.00 0.00 C ATOM 253 CD1 ILE A 20 4.978 1.262 0.557 1.00 0.00 C ATOM 0 H ILE A 20 5.493 -2.527 -1.080 1.00 0.00 H new ATOM 0 HA ILE A 20 7.982 -1.155 -0.794 1.00 0.00 H new ATOM 0 HB ILE A 20 5.486 -1.440 0.907 1.00 0.00 H new ATOM 0 HG12 ILE A 20 6.775 0.905 -0.534 1.00 0.00 H new ATOM 0 HG13 ILE A 20 5.392 -0.007 -1.105 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.451 0.214 2.457 1.00 0.00 H new ATOM 0 HG22 ILE A 20 7.387 -1.300 2.445 1.00 0.00 H new ATOM 0 HG23 ILE A 20 7.997 0.130 1.579 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.690 2.098 -0.080 1.00 0.00 H new ATOM 0 HD12 ILE A 20 4.087 0.713 0.861 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.491 1.640 1.441 1.00 0.00 H new ATOM 265 N CYS A 21 7.295 -3.356 1.585 1.00 0.00 N ATOM 266 CA CYS A 21 7.892 -4.301 2.522 1.00 0.00 C ATOM 267 C CYS A 21 7.643 -5.739 2.076 1.00 0.00 C ATOM 268 O CYS A 21 7.850 -6.683 2.840 1.00 0.00 O ATOM 269 CB CYS A 21 7.327 -4.086 3.926 1.00 0.00 C ATOM 270 SG CYS A 21 5.641 -4.735 4.157 1.00 0.00 S ATOM 0 H CYS A 21 6.291 -3.221 1.706 1.00 0.00 H new ATOM 0 HA CYS A 21 8.968 -4.125 2.540 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.990 -4.561 4.649 1.00 0.00 H new ATOM 0 HB3 CYS A 21 7.327 -3.019 4.146 1.00 0.00 H new ATOM 0 HG CYS A 21 5.024 -4.756 3.013 1.00 0.00 H new ATOM 275 N LYS A 22 7.198 -5.900 0.835 1.00 0.00 N ATOM 276 CA LYS A 22 6.921 -7.221 0.284 1.00 0.00 C ATOM 277 C LYS A 22 6.338 -8.143 1.351 1.00 0.00 C ATOM 278 O LYS A 22 6.763 -9.289 1.494 1.00 0.00 O ATOM 279 CB LYS A 22 8.201 -7.835 -0.290 1.00 0.00 C ATOM 280 CG LYS A 22 8.374 -7.594 -1.780 1.00 0.00 C ATOM 281 CD LYS A 22 8.560 -6.118 -2.088 1.00 0.00 C ATOM 282 CE LYS A 22 10.031 -5.735 -2.116 1.00 0.00 C ATOM 283 NZ LYS A 22 10.793 -6.535 -3.116 1.00 0.00 N ATOM 0 H LYS A 22 7.021 -5.130 0.190 1.00 0.00 H new ATOM 0 HA LYS A 22 6.188 -7.108 -0.515 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.061 -7.423 0.239 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.195 -8.909 -0.102 1.00 0.00 H new ATOM 0 HG2 LYS A 22 9.236 -8.154 -2.142 1.00 0.00 H new ATOM 0 HG3 LYS A 22 7.502 -7.971 -2.314 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.104 -5.886 -3.051 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.042 -5.521 -1.338 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.126 -4.675 -2.350 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.464 -5.883 -1.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.567 -5.959 -3.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.188 -7.380 -2.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.157 -6.825 -3.886 1.00 0.00 H new ATOM 297 N ASP A 23 5.362 -7.635 2.095 1.00 0.00 N ATOM 298 CA ASP A 23 4.718 -8.414 3.146 1.00 0.00 C ATOM 299 C ASP A 23 3.216 -8.522 2.901 1.00 0.00 C ATOM 300 O ASP A 23 2.602 -7.614 2.338 1.00 0.00 O ATOM 301 CB ASP A 23 4.979 -7.779 4.513 1.00 0.00 C ATOM 302 CG ASP A 23 4.819 -8.768 5.651 1.00 0.00 C ATOM 303 OD1 ASP A 23 4.115 -9.783 5.461 1.00 0.00 O ATOM 304 OD2 ASP A 23 5.399 -8.528 6.731 1.00 0.00 O ATOM 0 H ASP A 23 4.999 -6.687 1.990 1.00 0.00 H new ATOM 0 HA ASP A 23 5.143 -9.418 3.132 1.00 0.00 H new ATOM 0 HB2 ASP A 23 5.988 -7.367 4.532 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.292 -6.946 4.660 1.00 0.00 H new ATOM 309 N ILE A 24 2.631 -9.638 3.324 1.00 0.00 N ATOM 310 CA ILE A 24 1.202 -9.863 3.149 1.00 0.00 C ATOM 311 C ILE A 24 0.403 -8.605 3.469 1.00 0.00 C ATOM 312 O ILE A 24 0.606 -7.976 4.507 1.00 0.00 O ATOM 313 CB ILE A 24 0.701 -11.016 4.040 1.00 0.00 C ATOM 314 CG1 ILE A 24 1.452 -12.307 3.710 1.00 0.00 C ATOM 315 CG2 ILE A 24 -0.797 -11.209 3.864 1.00 0.00 C ATOM 316 CD1 ILE A 24 1.523 -13.278 4.868 1.00 0.00 C ATOM 0 H ILE A 24 3.125 -10.399 3.790 1.00 0.00 H new ATOM 0 HA ILE A 24 1.051 -10.130 2.103 1.00 0.00 H new ATOM 0 HB ILE A 24 0.895 -10.761 5.082 1.00 0.00 H new ATOM 0 HG12 ILE A 24 0.965 -12.796 2.866 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.465 -12.058 3.393 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.136 -12.027 4.500 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.317 -10.293 4.143 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.013 -11.446 2.822 1.00 0.00 H new ATOM 0 HD11 ILE A 24 2.069 -14.170 4.562 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.037 -12.808 5.706 1.00 0.00 H new ATOM 0 HD13 ILE A 24 0.514 -13.557 5.171 1.00 0.00 H new ATOM 328 N MET A 25 -0.507 -8.243 2.570 1.00 0.00 N ATOM 329 CA MET A 25 -1.340 -7.061 2.758 1.00 0.00 C ATOM 330 C MET A 25 -2.713 -7.444 3.299 1.00 0.00 C ATOM 331 O MET A 25 -3.639 -7.718 2.535 1.00 0.00 O ATOM 332 CB MET A 25 -1.490 -6.303 1.439 1.00 0.00 C ATOM 333 CG MET A 25 -0.171 -6.054 0.726 1.00 0.00 C ATOM 334 SD MET A 25 -0.393 -5.575 -0.998 1.00 0.00 S ATOM 335 CE MET A 25 -0.803 -7.153 -1.738 1.00 0.00 C ATOM 0 H MET A 25 -0.686 -8.752 1.704 1.00 0.00 H new ATOM 0 HA MET A 25 -0.851 -6.414 3.486 1.00 0.00 H new ATOM 0 HB2 MET A 25 -2.149 -6.867 0.779 1.00 0.00 H new ATOM 0 HB3 MET A 25 -1.975 -5.346 1.633 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.378 -5.271 1.249 1.00 0.00 H new ATOM 0 HG3 MET A 25 0.439 -6.956 0.773 1.00 0.00 H new ATOM 0 HE1 MET A 25 -0.001 -7.459 -2.410 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.925 -7.901 -0.955 1.00 0.00 H new ATOM 0 HE3 MET A 25 -1.732 -7.061 -2.300 1.00 0.00 H new ATOM 345 N THR A 26 -2.841 -7.462 4.622 1.00 0.00 N ATOM 346 CA THR A 26 -4.100 -7.812 5.265 1.00 0.00 C ATOM 347 C THR A 26 -5.285 -7.219 4.512 1.00 0.00 C ATOM 348 O THR A 26 -6.292 -7.892 4.290 1.00 0.00 O ATOM 349 CB THR A 26 -4.141 -7.325 6.726 1.00 0.00 C ATOM 350 OG1 THR A 26 -5.480 -7.395 7.229 1.00 0.00 O ATOM 351 CG2 THR A 26 -3.625 -5.899 6.836 1.00 0.00 C ATOM 0 H THR A 26 -2.086 -7.238 5.270 1.00 0.00 H new ATOM 0 HA THR A 26 -4.169 -8.900 5.250 1.00 0.00 H new ATOM 0 HB THR A 26 -3.497 -7.973 7.320 1.00 0.00 H new ATOM 0 HG1 THR A 26 -5.497 -7.085 8.159 1.00 0.00 H new ATOM 0 HG21 THR A 26 -3.664 -5.577 7.877 1.00 0.00 H new ATOM 0 HG22 THR A 26 -2.595 -5.856 6.481 1.00 0.00 H new ATOM 0 HG23 THR A 26 -4.246 -5.240 6.229 1.00 0.00 H new ATOM 359 N ASP A 27 -5.159 -5.955 4.120 1.00 0.00 N ATOM 360 CA ASP A 27 -6.220 -5.271 3.389 1.00 0.00 C ATOM 361 C ASP A 27 -5.676 -4.632 2.115 1.00 0.00 C ATOM 362 O ASP A 27 -5.290 -3.464 2.112 1.00 0.00 O ATOM 363 CB ASP A 27 -6.872 -4.206 4.271 1.00 0.00 C ATOM 364 CG ASP A 27 -7.805 -4.804 5.306 1.00 0.00 C ATOM 365 OD1 ASP A 27 -8.885 -5.297 4.916 1.00 0.00 O ATOM 366 OD2 ASP A 27 -7.458 -4.777 6.505 1.00 0.00 O ATOM 0 H ASP A 27 -4.333 -5.384 4.296 1.00 0.00 H new ATOM 0 HA ASP A 27 -6.971 -6.010 3.111 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.096 -3.631 4.775 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -7.428 -3.509 3.644 1.00 0.00 H new ATOM 371 N ALA A 28 -5.649 -5.406 1.035 1.00 0.00 N ATOM 372 CA ALA A 28 -5.154 -4.914 -0.245 1.00 0.00 C ATOM 373 C ALA A 28 -5.904 -3.658 -0.678 1.00 0.00 C ATOM 374 O ALA A 28 -7.134 -3.638 -0.707 1.00 0.00 O ATOM 375 CB ALA A 28 -5.275 -5.997 -1.308 1.00 0.00 C ATOM 0 H ALA A 28 -5.964 -6.376 1.021 1.00 0.00 H new ATOM 0 HA ALA A 28 -4.102 -4.653 -0.125 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.902 -5.617 -2.259 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.689 -6.866 -1.010 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -6.321 -6.284 -1.417 1.00 0.00 H new ATOM 381 N VAL A 29 -5.154 -2.614 -1.012 1.00 0.00 N ATOM 382 CA VAL A 29 -5.748 -1.354 -1.444 1.00 0.00 C ATOM 383 C VAL A 29 -5.154 -0.893 -2.770 1.00 0.00 C ATOM 384 O VAL A 29 -3.953 -0.651 -2.875 1.00 0.00 O ATOM 385 CB VAL A 29 -5.544 -0.247 -0.392 1.00 0.00 C ATOM 386 CG1 VAL A 29 -6.317 -0.569 0.879 1.00 0.00 C ATOM 387 CG2 VAL A 29 -4.063 -0.064 -0.091 1.00 0.00 C ATOM 0 H VAL A 29 -4.134 -2.615 -0.992 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.816 -1.534 -1.569 1.00 0.00 H new ATOM 0 HB VAL A 29 -5.928 0.689 -0.797 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -6.161 0.224 1.611 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -7.380 -0.646 0.649 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.965 -1.515 1.289 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.938 0.722 0.654 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.652 -0.997 0.293 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.538 0.215 -1.004 1.00 0.00 H new ATOM 397 N VAL A 30 -6.007 -0.773 -3.783 1.00 0.00 N ATOM 398 CA VAL A 30 -5.569 -0.339 -5.104 1.00 0.00 C ATOM 399 C VAL A 30 -5.686 1.173 -5.253 1.00 0.00 C ATOM 400 O VAL A 30 -6.780 1.733 -5.171 1.00 0.00 O ATOM 401 CB VAL A 30 -6.387 -1.018 -6.218 1.00 0.00 C ATOM 402 CG1 VAL A 30 -5.961 -0.503 -7.584 1.00 0.00 C ATOM 403 CG2 VAL A 30 -6.242 -2.530 -6.140 1.00 0.00 C ATOM 0 H VAL A 30 -7.005 -0.970 -3.714 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.523 -0.631 -5.202 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.439 -0.769 -6.075 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.550 -0.995 -8.358 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.123 0.574 -7.634 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.904 -0.719 -7.741 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.827 -2.993 -6.935 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.193 -2.801 -6.256 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -6.602 -2.881 -5.173 1.00 0.00 H new ATOM 413 N ILE A 31 -4.551 1.830 -5.472 1.00 0.00 N ATOM 414 CA ILE A 31 -4.527 3.278 -5.634 1.00 0.00 C ATOM 415 C ILE A 31 -4.925 3.681 -7.050 1.00 0.00 C ATOM 416 O ILE A 31 -4.486 3.090 -8.037 1.00 0.00 O ATOM 417 CB ILE A 31 -3.133 3.856 -5.322 1.00 0.00 C ATOM 418 CG1 ILE A 31 -3.258 5.283 -4.782 1.00 0.00 C ATOM 419 CG2 ILE A 31 -2.259 3.830 -6.566 1.00 0.00 C ATOM 420 CD1 ILE A 31 -1.964 5.834 -4.227 1.00 0.00 C ATOM 0 H ILE A 31 -3.637 1.382 -5.541 1.00 0.00 H new ATOM 0 HA ILE A 31 -5.249 3.686 -4.926 1.00 0.00 H new ATOM 0 HB ILE A 31 -2.662 3.238 -4.558 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.608 5.936 -5.581 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.017 5.302 -4.000 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -1.278 4.241 -6.330 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -2.148 2.802 -6.911 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.724 4.428 -7.350 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.127 6.848 -3.862 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.623 5.204 -3.406 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.208 5.848 -5.012 1.00 0.00 H new ATOM 432 N PRO A 32 -5.779 4.710 -7.154 1.00 0.00 N ATOM 433 CA PRO A 32 -6.254 5.216 -8.445 1.00 0.00 C ATOM 434 C PRO A 32 -5.154 5.920 -9.233 1.00 0.00 C ATOM 435 O PRO A 32 -4.930 5.622 -10.407 1.00 0.00 O ATOM 436 CB PRO A 32 -7.351 6.210 -8.054 1.00 0.00 C ATOM 437 CG PRO A 32 -6.991 6.649 -6.677 1.00 0.00 C ATOM 438 CD PRO A 32 -6.343 5.461 -6.020 1.00 0.00 C ATOM 0 HA PRO A 32 -6.599 4.412 -9.095 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -7.384 7.054 -8.743 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -8.335 5.742 -8.076 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -6.310 7.500 -6.704 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -7.876 6.966 -6.125 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -5.570 5.764 -5.314 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -7.066 4.865 -5.463 1.00 0.00 H new ATOM 446 N CYS A 33 -4.470 6.854 -8.581 1.00 0.00 N ATOM 447 CA CYS A 33 -3.393 7.600 -9.220 1.00 0.00 C ATOM 448 C CYS A 33 -2.706 6.756 -10.289 1.00 0.00 C ATOM 449 O CYS A 33 -2.563 7.182 -11.436 1.00 0.00 O ATOM 450 CB CYS A 33 -2.370 8.053 -8.177 1.00 0.00 C ATOM 451 SG CYS A 33 -1.739 6.710 -7.121 1.00 0.00 S ATOM 0 H CYS A 33 -4.643 7.112 -7.610 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.827 8.478 -9.699 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.530 8.524 -8.688 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.825 8.815 -7.544 1.00 0.00 H new ATOM 0 HG CYS A 33 -1.003 5.908 -7.832 1.00 0.00 H new ATOM 456 N CYS A 34 -2.283 5.555 -9.905 1.00 0.00 N ATOM 457 CA CYS A 34 -1.611 4.650 -10.829 1.00 0.00 C ATOM 458 C CYS A 34 -2.160 3.233 -10.698 1.00 0.00 C ATOM 459 O CYS A 34 -2.628 2.643 -11.671 1.00 0.00 O ATOM 460 CB CYS A 34 -0.103 4.651 -10.570 1.00 0.00 C ATOM 461 SG CYS A 34 0.352 4.420 -8.822 1.00 0.00 S ATOM 0 H CYS A 34 -2.394 5.187 -8.960 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.799 5.001 -11.844 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.357 3.859 -11.162 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.314 5.595 -10.921 1.00 0.00 H new ATOM 0 HG CYS A 34 0.966 3.283 -8.680 1.00 0.00 H new ATOM 466 N GLY A 35 -2.100 2.691 -9.485 1.00 0.00 N ATOM 467 CA GLY A 35 -2.594 1.347 -9.247 1.00 0.00 C ATOM 468 C GLY A 35 -1.501 0.398 -8.798 1.00 0.00 C ATOM 469 O GLY A 35 -0.772 -0.153 -9.621 1.00 0.00 O ATOM 0 H GLY A 35 -1.718 3.159 -8.663 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -3.376 1.380 -8.489 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -3.051 0.964 -10.160 1.00 0.00 H new ATOM 473 N ASN A 36 -1.386 0.209 -7.487 1.00 0.00 N ATOM 474 CA ASN A 36 -0.371 -0.678 -6.930 1.00 0.00 C ATOM 475 C ASN A 36 -0.867 -1.329 -5.642 1.00 0.00 C ATOM 476 O ASN A 36 -1.781 -0.824 -4.991 1.00 0.00 O ATOM 477 CB ASN A 36 0.921 0.096 -6.658 1.00 0.00 C ATOM 478 CG ASN A 36 1.815 0.173 -7.880 1.00 0.00 C ATOM 479 OD1 ASN A 36 2.078 1.389 -8.346 1.00 0.00 O flip ATOM 480 ND2 ASN A 36 2.266 -0.849 -8.399 1.00 0.00 N flip ATOM 0 H ASN A 36 -1.982 0.658 -6.792 1.00 0.00 H new ATOM 0 HA ASN A 36 -0.169 -1.462 -7.660 1.00 0.00 H new ATOM 0 HB2 ASN A 36 0.674 1.105 -6.327 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.464 -0.383 -5.843 1.00 0.00 H new ATOM 0 HD21 ASN A 36 2.038 -1.763 -8.008 1.00 0.00 H new ATOM 0 HD22 ASN A 36 2.867 -0.781 -9.220 1.00 0.00 H new ATOM 487 N SER A 37 -0.256 -2.453 -5.280 1.00 0.00 N ATOM 488 CA SER A 37 -0.637 -3.175 -4.072 1.00 0.00 C ATOM 489 C SER A 37 0.272 -2.800 -2.906 1.00 0.00 C ATOM 490 O SER A 37 1.497 -2.867 -3.012 1.00 0.00 O ATOM 491 CB SER A 37 -0.577 -4.685 -4.315 1.00 0.00 C ATOM 492 OG SER A 37 0.764 -5.138 -4.385 1.00 0.00 O ATOM 0 H SER A 37 0.505 -2.883 -5.806 1.00 0.00 H new ATOM 0 HA SER A 37 -1.659 -2.895 -3.818 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.099 -5.207 -3.513 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.095 -4.928 -5.243 1.00 0.00 H new ATOM 0 HG SER A 37 1.348 -4.506 -3.916 1.00 0.00 H new ATOM 498 N TYR A 38 -0.337 -2.405 -1.793 1.00 0.00 N ATOM 499 CA TYR A 38 0.416 -2.017 -0.607 1.00 0.00 C ATOM 500 C TYR A 38 -0.328 -2.413 0.665 1.00 0.00 C ATOM 501 O TYR A 38 -1.559 -2.394 0.710 1.00 0.00 O ATOM 502 CB TYR A 38 0.673 -0.508 -0.612 1.00 0.00 C ATOM 503 CG TYR A 38 1.459 -0.031 -1.811 1.00 0.00 C ATOM 504 CD1 TYR A 38 2.779 -0.419 -2.000 1.00 0.00 C ATOM 505 CD2 TYR A 38 0.880 0.805 -2.758 1.00 0.00 C ATOM 506 CE1 TYR A 38 3.502 0.015 -3.095 1.00 0.00 C ATOM 507 CE2 TYR A 38 1.594 1.242 -3.857 1.00 0.00 C ATOM 508 CZ TYR A 38 2.904 0.845 -4.021 1.00 0.00 C ATOM 509 OH TYR A 38 3.620 1.278 -5.113 1.00 0.00 O ATOM 0 H TYR A 38 -1.350 -2.345 -1.688 1.00 0.00 H new ATOM 0 HA TYR A 38 1.371 -2.542 -0.626 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -0.283 0.015 -0.584 1.00 0.00 H new ATOM 0 HB3 TYR A 38 1.212 -0.237 0.296 1.00 0.00 H new ATOM 0 HD1 TYR A 38 3.249 -1.071 -1.279 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -0.146 1.119 -2.633 1.00 0.00 H new ATOM 0 HE1 TYR A 38 4.529 -0.294 -3.225 1.00 0.00 H new ATOM 0 HE2 TYR A 38 1.128 1.891 -4.584 1.00 0.00 H new ATOM 0 HH TYR A 38 4.287 0.602 -5.356 1.00 0.00 H new ATOM 519 N CYS A 39 0.427 -2.772 1.698 1.00 0.00 N ATOM 520 CA CYS A 39 -0.158 -3.172 2.971 1.00 0.00 C ATOM 521 C CYS A 39 -0.969 -2.033 3.580 1.00 0.00 C ATOM 522 O CYS A 39 -0.536 -0.880 3.583 1.00 0.00 O ATOM 523 CB CYS A 39 0.938 -3.608 3.945 1.00 0.00 C ATOM 524 SG CYS A 39 2.068 -4.871 3.276 1.00 0.00 S ATOM 0 H CYS A 39 1.447 -2.794 1.678 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.827 -4.012 2.786 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.519 -2.733 4.236 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.471 -3.996 4.850 1.00 0.00 H new ATOM 0 HG CYS A 39 2.779 -4.354 2.318 1.00 0.00 H new ATOM 529 N ASP A 40 -2.149 -2.363 4.095 1.00 0.00 N ATOM 530 CA ASP A 40 -3.022 -1.368 4.707 1.00 0.00 C ATOM 531 C ASP A 40 -2.206 -0.301 5.429 1.00 0.00 C ATOM 532 O ASP A 40 -2.539 0.883 5.385 1.00 0.00 O ATOM 533 CB ASP A 40 -3.986 -2.040 5.687 1.00 0.00 C ATOM 534 CG ASP A 40 -3.420 -2.124 7.091 1.00 0.00 C ATOM 535 OD1 ASP A 40 -3.341 -1.074 7.763 1.00 0.00 O ATOM 536 OD2 ASP A 40 -3.056 -3.239 7.517 1.00 0.00 O ATOM 0 H ASP A 40 -2.523 -3.312 4.101 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.596 -0.887 3.915 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.923 -1.484 5.709 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -4.219 -3.044 5.332 1.00 0.00 H new ATOM 541 N GLU A 41 -1.136 -0.727 6.093 1.00 0.00 N ATOM 542 CA GLU A 41 -0.274 0.192 6.824 1.00 0.00 C ATOM 543 C GLU A 41 0.764 0.820 5.898 1.00 0.00 C ATOM 544 O GLU A 41 1.041 2.017 5.976 1.00 0.00 O ATOM 545 CB GLU A 41 0.427 -0.535 7.974 1.00 0.00 C ATOM 546 CG GLU A 41 1.315 -1.680 7.518 1.00 0.00 C ATOM 547 CD GLU A 41 1.885 -2.473 8.679 1.00 0.00 C ATOM 548 OE1 GLU A 41 2.363 -1.847 9.648 1.00 0.00 O ATOM 549 OE2 GLU A 41 1.853 -3.720 8.617 1.00 0.00 O ATOM 0 H GLU A 41 -0.846 -1.704 6.139 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.899 0.986 7.232 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.030 0.181 8.532 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.326 -0.921 8.661 1.00 0.00 H new ATOM 0 HG2 GLU A 41 0.741 -2.346 6.875 1.00 0.00 H new ATOM 0 HG3 GLU A 41 2.133 -1.283 6.917 1.00 0.00 H new ATOM 556 N CYS A 42 1.336 0.002 5.020 1.00 0.00 N ATOM 557 CA CYS A 42 2.344 0.474 4.079 1.00 0.00 C ATOM 558 C CYS A 42 1.912 1.786 3.432 1.00 0.00 C ATOM 559 O CYS A 42 2.512 2.835 3.669 1.00 0.00 O ATOM 560 CB CYS A 42 2.597 -0.580 2.999 1.00 0.00 C ATOM 561 SG CYS A 42 4.002 -1.685 3.354 1.00 0.00 S ATOM 0 H CYS A 42 1.118 -0.991 4.941 1.00 0.00 H new ATOM 0 HA CYS A 42 3.267 0.648 4.632 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.697 -1.182 2.876 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.776 -0.076 2.049 1.00 0.00 H new ATOM 0 HG CYS A 42 3.584 -2.915 3.409 1.00 0.00 H new ATOM 566 N ILE A 43 0.866 1.720 2.613 1.00 0.00 N ATOM 567 CA ILE A 43 0.353 2.903 1.933 1.00 0.00 C ATOM 568 C ILE A 43 -0.094 3.963 2.936 1.00 0.00 C ATOM 569 O ILE A 43 -0.084 5.157 2.637 1.00 0.00 O ATOM 570 CB ILE A 43 -0.830 2.553 1.012 1.00 0.00 C ATOM 571 CG1 ILE A 43 -1.177 3.744 0.117 1.00 0.00 C ATOM 572 CG2 ILE A 43 -2.038 2.135 1.837 1.00 0.00 C ATOM 573 CD1 ILE A 43 -0.093 4.085 -0.883 1.00 0.00 C ATOM 0 H ILE A 43 0.358 0.860 2.405 1.00 0.00 H new ATOM 0 HA ILE A 43 1.169 3.299 1.329 1.00 0.00 H new ATOM 0 HB ILE A 43 -0.541 1.716 0.376 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -2.100 3.528 -0.420 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.369 4.615 0.743 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -2.866 1.891 1.172 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -1.784 1.261 2.437 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -2.330 2.954 2.495 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -0.407 4.939 -1.483 1.00 0.00 H new ATOM 0 HD12 ILE A 43 0.826 4.333 -0.353 1.00 0.00 H new ATOM 0 HD13 ILE A 43 0.084 3.229 -1.534 1.00 0.00 H new ATOM 585 N ARG A 44 -0.482 3.518 4.126 1.00 0.00 N ATOM 586 CA ARG A 44 -0.931 4.427 5.172 1.00 0.00 C ATOM 587 C ARG A 44 0.231 5.262 5.704 1.00 0.00 C ATOM 588 O ARG A 44 0.055 6.416 6.093 1.00 0.00 O ATOM 589 CB ARG A 44 -1.576 3.644 6.317 1.00 0.00 C ATOM 590 CG ARG A 44 -2.003 4.515 7.487 1.00 0.00 C ATOM 591 CD ARG A 44 -3.340 5.190 7.219 1.00 0.00 C ATOM 592 NE ARG A 44 -4.447 4.237 7.236 1.00 0.00 N ATOM 593 CZ ARG A 44 -5.724 4.594 7.158 1.00 0.00 C ATOM 594 NH1 ARG A 44 -6.054 5.874 7.059 1.00 0.00 N ATOM 595 NH2 ARG A 44 -6.674 3.668 7.179 1.00 0.00 N ATOM 0 H ARG A 44 -0.494 2.533 4.390 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.671 5.100 4.739 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -2.447 3.111 5.936 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -0.872 2.892 6.673 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -2.076 3.906 8.388 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.242 5.273 7.675 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -3.514 5.961 7.970 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -3.306 5.689 6.251 1.00 0.00 H new ATOM 0 HE ARG A 44 -4.227 3.244 7.312 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.326 6.588 7.042 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -7.036 6.144 6.999 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -6.424 2.682 7.255 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -7.655 3.942 7.119 1.00 0.00 H new ATOM 609 N THR A 45 1.421 4.668 5.717 1.00 0.00 N ATOM 610 CA THR A 45 2.612 5.355 6.201 1.00 0.00 C ATOM 611 C THR A 45 3.309 6.109 5.074 1.00 0.00 C ATOM 612 O THR A 45 3.701 7.263 5.237 1.00 0.00 O ATOM 613 CB THR A 45 3.609 4.367 6.838 1.00 0.00 C ATOM 614 OG1 THR A 45 2.967 3.627 7.881 1.00 0.00 O ATOM 615 CG2 THR A 45 4.816 5.105 7.399 1.00 0.00 C ATOM 0 H THR A 45 1.585 3.713 5.398 1.00 0.00 H new ATOM 0 HA THR A 45 2.282 6.066 6.958 1.00 0.00 H new ATOM 0 HB THR A 45 3.951 3.679 6.065 1.00 0.00 H new ATOM 0 HG1 THR A 45 2.281 3.043 7.494 1.00 0.00 H new ATOM 0 HG21 THR A 45 5.506 4.388 7.844 1.00 0.00 H new ATOM 0 HG22 THR A 45 5.319 5.643 6.596 1.00 0.00 H new ATOM 0 HG23 THR A 45 4.488 5.813 8.160 1.00 0.00 H new ATOM 623 N ALA A 46 3.460 5.447 3.932 1.00 0.00 N ATOM 624 CA ALA A 46 4.108 6.056 2.776 1.00 0.00 C ATOM 625 C ALA A 46 3.646 7.497 2.584 1.00 0.00 C ATOM 626 O ALA A 46 4.451 8.386 2.306 1.00 0.00 O ATOM 627 CB ALA A 46 3.830 5.239 1.523 1.00 0.00 C ATOM 0 H ALA A 46 3.143 4.489 3.782 1.00 0.00 H new ATOM 0 HA ALA A 46 5.183 6.067 2.957 1.00 0.00 H new ATOM 0 HB1 ALA A 46 4.320 5.706 0.668 1.00 0.00 H new ATOM 0 HB2 ALA A 46 4.215 4.228 1.655 1.00 0.00 H new ATOM 0 HB3 ALA A 46 2.755 5.197 1.347 1.00 0.00 H new ATOM 633 N LEU A 47 2.345 7.720 2.733 1.00 0.00 N ATOM 634 CA LEU A 47 1.774 9.053 2.575 1.00 0.00 C ATOM 635 C LEU A 47 2.229 9.978 3.700 1.00 0.00 C ATOM 636 O LEU A 47 2.576 11.136 3.465 1.00 0.00 O ATOM 637 CB LEU A 47 0.246 8.977 2.548 1.00 0.00 C ATOM 638 CG LEU A 47 -0.362 8.073 1.475 1.00 0.00 C ATOM 639 CD1 LEU A 47 -1.867 7.959 1.664 1.00 0.00 C ATOM 640 CD2 LEU A 47 -0.035 8.601 0.086 1.00 0.00 C ATOM 0 H LEU A 47 1.665 6.995 2.963 1.00 0.00 H new ATOM 0 HA LEU A 47 2.127 9.462 1.628 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -0.098 8.632 3.523 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.146 9.985 2.410 1.00 0.00 H new ATOM 0 HG LEU A 47 0.072 7.078 1.575 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.283 7.312 0.892 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -2.079 7.535 2.645 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -2.319 8.948 1.591 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -0.475 7.946 -0.665 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -0.441 9.606 -0.026 1.00 0.00 H new ATOM 0 HD23 LEU A 47 1.046 8.630 -0.047 1.00 0.00 H new ATOM 652 N LEU A 48 2.227 9.458 4.923 1.00 0.00 N ATOM 653 CA LEU A 48 2.641 10.234 6.085 1.00 0.00 C ATOM 654 C LEU A 48 4.117 10.607 5.993 1.00 0.00 C ATOM 655 O LEU A 48 4.472 11.785 6.021 1.00 0.00 O ATOM 656 CB LEU A 48 2.382 9.445 7.370 1.00 0.00 C ATOM 657 CG LEU A 48 0.995 9.609 7.990 1.00 0.00 C ATOM 658 CD1 LEU A 48 0.766 11.052 8.414 1.00 0.00 C ATOM 659 CD2 LEU A 48 -0.083 9.162 7.013 1.00 0.00 C ATOM 0 H LEU A 48 1.943 8.501 5.135 1.00 0.00 H new ATOM 0 HA LEU A 48 2.053 11.152 6.105 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.542 8.387 7.162 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.126 9.740 8.110 1.00 0.00 H new ATOM 0 HG LEU A 48 0.939 8.978 8.877 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -0.227 11.149 8.853 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.518 11.339 9.149 1.00 0.00 H new ATOM 0 HD13 LEU A 48 0.843 11.704 7.544 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -1.064 9.286 7.472 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -0.027 9.766 6.108 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.069 8.113 6.759 1.00 0.00 H new ATOM 671 N GLU A 49 4.972 9.596 5.881 1.00 0.00 N ATOM 672 CA GLU A 49 6.409 9.819 5.783 1.00 0.00 C ATOM 673 C GLU A 49 6.710 11.116 5.037 1.00 0.00 C ATOM 674 O GLU A 49 7.244 12.064 5.611 1.00 0.00 O ATOM 675 CB GLU A 49 7.083 8.642 5.073 1.00 0.00 C ATOM 676 CG GLU A 49 6.928 7.319 5.804 1.00 0.00 C ATOM 677 CD GLU A 49 7.676 7.289 7.122 1.00 0.00 C ATOM 678 OE1 GLU A 49 8.915 7.443 7.105 1.00 0.00 O ATOM 679 OE2 GLU A 49 7.022 7.113 8.171 1.00 0.00 O ATOM 0 H GLU A 49 4.695 8.615 5.856 1.00 0.00 H new ATOM 0 HA GLU A 49 6.807 9.901 6.794 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.664 8.545 4.071 1.00 0.00 H new ATOM 0 HB3 GLU A 49 8.144 8.860 4.955 1.00 0.00 H new ATOM 0 HG2 GLU A 49 5.870 7.131 5.987 1.00 0.00 H new ATOM 0 HG3 GLU A 49 7.290 6.512 5.167 1.00 0.00 H new ATOM 686 N SER A 50 6.362 11.148 3.754 1.00 0.00 N ATOM 687 CA SER A 50 6.598 12.326 2.928 1.00 0.00 C ATOM 688 C SER A 50 5.718 13.489 3.377 1.00 0.00 C ATOM 689 O SER A 50 4.569 13.295 3.773 1.00 0.00 O ATOM 690 CB SER A 50 6.328 12.005 1.457 1.00 0.00 C ATOM 691 OG SER A 50 5.053 11.408 1.290 1.00 0.00 O ATOM 0 H SER A 50 5.916 10.372 3.265 1.00 0.00 H new ATOM 0 HA SER A 50 7.642 12.618 3.043 1.00 0.00 H new ATOM 0 HB2 SER A 50 6.385 12.919 0.866 1.00 0.00 H new ATOM 0 HB3 SER A 50 7.100 11.333 1.081 1.00 0.00 H new ATOM 0 HG SER A 50 4.418 12.079 0.962 1.00 0.00 H new ATOM 697 N ASP A 51 6.267 14.697 3.312 1.00 0.00 N ATOM 698 CA ASP A 51 5.532 15.892 3.709 1.00 0.00 C ATOM 699 C ASP A 51 4.053 15.762 3.364 1.00 0.00 C ATOM 700 O ASP A 51 3.186 16.071 4.180 1.00 0.00 O ATOM 701 CB ASP A 51 6.121 17.129 3.029 1.00 0.00 C ATOM 702 CG ASP A 51 7.635 17.166 3.104 1.00 0.00 C ATOM 703 OD1 ASP A 51 8.175 17.061 4.225 1.00 0.00 O ATOM 704 OD2 ASP A 51 8.280 17.300 2.042 1.00 0.00 O ATOM 0 H ASP A 51 7.218 14.874 2.988 1.00 0.00 H new ATOM 0 HA ASP A 51 5.625 16.002 4.789 1.00 0.00 H new ATOM 0 HB2 ASP A 51 5.811 17.147 1.984 1.00 0.00 H new ATOM 0 HB3 ASP A 51 5.715 18.025 3.498 1.00 0.00 H new ATOM 709 N GLU A 52 3.773 15.304 2.147 1.00 0.00 N ATOM 710 CA GLU A 52 2.397 15.135 1.693 1.00 0.00 C ATOM 711 C GLU A 52 2.187 13.746 1.098 1.00 0.00 C ATOM 712 O GLU A 52 3.144 13.006 0.866 1.00 0.00 O ATOM 713 CB GLU A 52 2.044 16.205 0.657 1.00 0.00 C ATOM 714 CG GLU A 52 2.210 17.626 1.169 1.00 0.00 C ATOM 715 CD GLU A 52 2.068 18.661 0.069 1.00 0.00 C ATOM 716 OE1 GLU A 52 3.084 18.967 -0.590 1.00 0.00 O ATOM 717 OE2 GLU A 52 0.944 19.166 -0.130 1.00 0.00 O ATOM 0 H GLU A 52 4.480 15.044 1.459 1.00 0.00 H new ATOM 0 HA GLU A 52 1.740 15.244 2.556 1.00 0.00 H new ATOM 0 HB2 GLU A 52 2.673 16.069 -0.222 1.00 0.00 H new ATOM 0 HB3 GLU A 52 1.012 16.062 0.336 1.00 0.00 H new ATOM 0 HG2 GLU A 52 1.467 17.819 1.943 1.00 0.00 H new ATOM 0 HG3 GLU A 52 3.190 17.728 1.635 1.00 0.00 H new ATOM 724 N HIS A 53 0.928 13.397 0.854 1.00 0.00 N ATOM 725 CA HIS A 53 0.591 12.096 0.286 1.00 0.00 C ATOM 726 C HIS A 53 1.313 11.879 -1.040 1.00 0.00 C ATOM 727 O HIS A 53 0.767 12.155 -2.110 1.00 0.00 O ATOM 728 CB HIS A 53 -0.920 11.981 0.082 1.00 0.00 C ATOM 729 CG HIS A 53 -1.718 12.366 1.289 1.00 0.00 C ATOM 730 ND1 HIS A 53 -3.026 12.796 1.221 1.00 0.00 N ATOM 731 CD2 HIS A 53 -1.386 12.384 2.602 1.00 0.00 C ATOM 732 CE1 HIS A 53 -3.465 13.061 2.438 1.00 0.00 C ATOM 733 NE2 HIS A 53 -2.489 12.820 3.295 1.00 0.00 N ATOM 0 H HIS A 53 0.124 13.997 1.041 1.00 0.00 H new ATOM 0 HA HIS A 53 0.915 11.326 0.986 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -1.215 12.614 -0.755 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.164 10.955 -0.193 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -3.570 12.894 0.364 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -0.432 12.107 3.025 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -4.454 13.415 2.690 1.00 0.00 H new ATOM 741 N THR A 54 2.545 11.385 -0.964 1.00 0.00 N ATOM 742 CA THR A 54 3.343 11.133 -2.157 1.00 0.00 C ATOM 743 C THR A 54 3.438 9.640 -2.451 1.00 0.00 C ATOM 744 O THR A 54 3.777 8.845 -1.572 1.00 0.00 O ATOM 745 CB THR A 54 4.765 11.708 -2.015 1.00 0.00 C ATOM 746 OG1 THR A 54 4.699 13.112 -1.739 1.00 0.00 O ATOM 747 CG2 THR A 54 5.573 11.472 -3.281 1.00 0.00 C ATOM 0 H THR A 54 3.012 11.151 -0.088 1.00 0.00 H new ATOM 0 HA THR A 54 2.838 11.632 -2.984 1.00 0.00 H new ATOM 0 HB THR A 54 5.259 11.198 -1.188 1.00 0.00 H new ATOM 0 HG1 THR A 54 4.252 13.256 -0.879 1.00 0.00 H new ATOM 0 HG21 THR A 54 6.573 11.887 -3.157 1.00 0.00 H new ATOM 0 HG22 THR A 54 5.645 10.401 -3.472 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.081 11.959 -4.123 1.00 0.00 H new ATOM 755 N CYS A 55 3.138 9.264 -3.688 1.00 0.00 N ATOM 756 CA CYS A 55 3.190 7.866 -4.097 1.00 0.00 C ATOM 757 C CYS A 55 4.626 7.435 -4.384 1.00 0.00 C ATOM 758 O CYS A 55 5.321 8.020 -5.214 1.00 0.00 O ATOM 759 CB CYS A 55 2.323 7.643 -5.338 1.00 0.00 C ATOM 760 SG CYS A 55 1.492 6.022 -5.384 1.00 0.00 S ATOM 0 H CYS A 55 2.856 9.909 -4.426 1.00 0.00 H new ATOM 0 HA CYS A 55 2.804 7.260 -3.277 1.00 0.00 H new ATOM 0 HB2 CYS A 55 1.568 8.428 -5.386 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.946 7.745 -6.226 1.00 0.00 H new ATOM 0 HG CYS A 55 0.400 6.114 -6.083 1.00 0.00 H new ATOM 765 N PRO A 56 5.081 6.388 -3.679 1.00 0.00 N ATOM 766 CA PRO A 56 6.437 5.856 -3.840 1.00 0.00 C ATOM 767 C PRO A 56 6.631 5.162 -5.184 1.00 0.00 C ATOM 768 O PRO A 56 7.652 4.513 -5.418 1.00 0.00 O ATOM 769 CB PRO A 56 6.561 4.848 -2.696 1.00 0.00 C ATOM 770 CG PRO A 56 5.160 4.435 -2.401 1.00 0.00 C ATOM 771 CD PRO A 56 4.307 5.643 -2.672 1.00 0.00 C ATOM 0 HA PRO A 56 7.190 6.644 -3.815 1.00 0.00 H new ATOM 0 HB2 PRO A 56 7.173 3.994 -2.986 1.00 0.00 H new ATOM 0 HB3 PRO A 56 7.034 5.297 -1.822 1.00 0.00 H new ATOM 0 HG2 PRO A 56 4.860 3.596 -3.029 1.00 0.00 H new ATOM 0 HG3 PRO A 56 5.059 4.110 -1.366 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.323 5.364 -3.048 1.00 0.00 H new ATOM 0 HD3 PRO A 56 4.148 6.233 -1.770 1.00 0.00 H new ATOM 779 N THR A 57 5.646 5.302 -6.066 1.00 0.00 N ATOM 780 CA THR A 57 5.709 4.689 -7.387 1.00 0.00 C ATOM 781 C THR A 57 5.423 5.709 -8.482 1.00 0.00 C ATOM 782 O THR A 57 6.132 5.773 -9.487 1.00 0.00 O ATOM 783 CB THR A 57 4.708 3.524 -7.513 1.00 0.00 C ATOM 784 OG1 THR A 57 4.553 3.159 -8.889 1.00 0.00 O ATOM 785 CG2 THR A 57 3.358 3.905 -6.927 1.00 0.00 C ATOM 0 H THR A 57 4.795 5.835 -5.889 1.00 0.00 H new ATOM 0 HA THR A 57 6.722 4.305 -7.509 1.00 0.00 H new ATOM 0 HB THR A 57 5.100 2.674 -6.955 1.00 0.00 H new ATOM 0 HG1 THR A 57 3.774 2.572 -8.986 1.00 0.00 H new ATOM 0 HG21 THR A 57 2.668 3.067 -7.027 1.00 0.00 H new ATOM 0 HG22 THR A 57 3.476 4.153 -5.872 1.00 0.00 H new ATOM 0 HG23 THR A 57 2.960 4.768 -7.461 1.00 0.00 H new ATOM 793 N CYS A 58 4.381 6.509 -8.282 1.00 0.00 N ATOM 794 CA CYS A 58 4.000 7.528 -9.252 1.00 0.00 C ATOM 795 C CYS A 58 4.257 8.927 -8.700 1.00 0.00 C ATOM 796 O CYS A 58 4.133 9.922 -9.416 1.00 0.00 O ATOM 797 CB CYS A 58 2.524 7.380 -9.627 1.00 0.00 C ATOM 798 SG CYS A 58 1.369 7.977 -8.351 1.00 0.00 S ATOM 0 H CYS A 58 3.785 6.471 -7.455 1.00 0.00 H new ATOM 0 HA CYS A 58 4.610 7.390 -10.145 1.00 0.00 H new ATOM 0 HB2 CYS A 58 2.339 7.925 -10.553 1.00 0.00 H new ATOM 0 HB3 CYS A 58 2.315 6.329 -9.828 1.00 0.00 H new ATOM 0 HG CYS A 58 0.320 7.210 -8.322 1.00 0.00 H new ATOM 803 N HIS A 59 4.619 8.997 -7.423 1.00 0.00 N ATOM 804 CA HIS A 59 4.896 10.273 -6.775 1.00 0.00 C ATOM 805 C HIS A 59 3.781 11.277 -7.054 1.00 0.00 C ATOM 806 O HIS A 59 4.040 12.406 -7.471 1.00 0.00 O ATOM 807 CB HIS A 59 6.235 10.834 -7.256 1.00 0.00 C ATOM 808 CG HIS A 59 7.422 10.161 -6.639 1.00 0.00 C ATOM 809 ND1 HIS A 59 8.272 10.794 -5.757 1.00 0.00 N ATOM 810 CD2 HIS A 59 7.898 8.901 -6.780 1.00 0.00 C ATOM 811 CE1 HIS A 59 9.221 9.954 -5.383 1.00 0.00 C ATOM 812 NE2 HIS A 59 9.017 8.798 -5.990 1.00 0.00 N ATOM 0 H HIS A 59 4.727 8.184 -6.816 1.00 0.00 H new ATOM 0 HA HIS A 59 4.948 10.103 -5.700 1.00 0.00 H new ATOM 0 HB2 HIS A 59 6.293 10.734 -8.340 1.00 0.00 H new ATOM 0 HB3 HIS A 59 6.275 11.900 -7.032 1.00 0.00 H new ATOM 0 HD2 HIS A 59 7.476 8.122 -7.398 1.00 0.00 H new ATOM 0 HE1 HIS A 59 10.026 10.175 -4.698 1.00 0.00 H new ATOM 0 HE2 HIS A 59 9.596 7.965 -5.888 1.00 0.00 H new ATOM 820 N GLN A 60 2.541 10.858 -6.821 1.00 0.00 N ATOM 821 CA GLN A 60 1.389 11.719 -7.049 1.00 0.00 C ATOM 822 C GLN A 60 1.521 13.024 -6.270 1.00 0.00 C ATOM 823 O GLN A 60 2.557 13.292 -5.663 1.00 0.00 O ATOM 824 CB GLN A 60 0.099 11.000 -6.647 1.00 0.00 C ATOM 825 CG GLN A 60 -1.088 11.338 -7.534 1.00 0.00 C ATOM 826 CD GLN A 60 -2.380 11.473 -6.753 1.00 0.00 C ATOM 827 OE1 GLN A 60 -2.868 10.507 -6.166 1.00 0.00 O ATOM 828 NE2 GLN A 60 -2.943 12.675 -6.741 1.00 0.00 N ATOM 0 H GLN A 60 2.310 9.927 -6.474 1.00 0.00 H new ATOM 0 HA GLN A 60 1.349 11.954 -8.113 1.00 0.00 H new ATOM 0 HB2 GLN A 60 0.269 9.924 -6.676 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -0.144 11.257 -5.616 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -0.888 12.270 -8.062 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -1.204 10.562 -8.290 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -2.505 13.448 -7.241 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -3.814 12.825 -6.232 1.00 0.00 H new ATOM 837 N ASN A 61 0.466 13.832 -6.293 1.00 0.00 N ATOM 838 CA ASN A 61 0.465 15.109 -5.589 1.00 0.00 C ATOM 839 C ASN A 61 -0.820 15.288 -4.788 1.00 0.00 C ATOM 840 O ASN A 61 -1.838 15.735 -5.318 1.00 0.00 O ATOM 841 CB ASN A 61 0.625 16.262 -6.582 1.00 0.00 C ATOM 842 CG ASN A 61 1.431 15.865 -7.804 1.00 0.00 C ATOM 843 OD1 ASN A 61 0.801 15.140 -8.720 1.00 0.00 O flip ATOM 844 ND2 ASN A 61 2.608 16.208 -7.923 1.00 0.00 N flip ATOM 0 H ASN A 61 -0.399 13.625 -6.792 1.00 0.00 H new ATOM 0 HA ASN A 61 1.307 15.114 -4.897 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -0.360 16.607 -6.896 1.00 0.00 H new ATOM 0 HB3 ASN A 61 1.113 17.101 -6.085 1.00 0.00 H new ATOM 0 HD21 ASN A 61 3.053 16.765 -7.194 1.00 0.00 H new ATOM 0 HD22 ASN A 61 3.138 15.935 -8.751 1.00 0.00 H new ATOM 851 N ASP A 62 -0.766 14.938 -3.508 1.00 0.00 N ATOM 852 CA ASP A 62 -1.925 15.060 -2.632 1.00 0.00 C ATOM 853 C ASP A 62 -2.944 13.962 -2.920 1.00 0.00 C ATOM 854 O ASP A 62 -4.117 14.239 -3.171 1.00 0.00 O ATOM 855 CB ASP A 62 -2.576 16.434 -2.802 1.00 0.00 C ATOM 856 CG ASP A 62 -1.555 17.542 -2.962 1.00 0.00 C ATOM 857 OD1 ASP A 62 -0.391 17.339 -2.559 1.00 0.00 O ATOM 858 OD2 ASP A 62 -1.920 18.615 -3.488 1.00 0.00 O ATOM 0 H ASP A 62 0.069 14.567 -3.054 1.00 0.00 H new ATOM 0 HA ASP A 62 -1.584 14.952 -1.602 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -3.230 16.418 -3.674 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -3.204 16.645 -1.936 1.00 0.00 H new ATOM 863 N VAL A 63 -2.487 12.713 -2.884 1.00 0.00 N ATOM 864 CA VAL A 63 -3.358 11.573 -3.142 1.00 0.00 C ATOM 865 C VAL A 63 -4.633 11.656 -2.308 1.00 0.00 C ATOM 866 O VAL A 63 -4.679 12.351 -1.293 1.00 0.00 O ATOM 867 CB VAL A 63 -2.645 10.243 -2.837 1.00 0.00 C ATOM 868 CG1 VAL A 63 -3.567 9.066 -3.119 1.00 0.00 C ATOM 869 CG2 VAL A 63 -1.361 10.130 -3.645 1.00 0.00 C ATOM 0 H VAL A 63 -1.519 12.466 -2.679 1.00 0.00 H new ATOM 0 HA VAL A 63 -3.616 11.604 -4.200 1.00 0.00 H new ATOM 0 HB VAL A 63 -2.385 10.224 -1.779 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -3.046 8.135 -2.898 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -4.456 9.142 -2.493 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -3.860 9.077 -4.169 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -0.870 9.184 -3.417 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -1.596 10.170 -4.709 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -0.696 10.955 -3.389 1.00 0.00 H new ATOM 879 N SER A 64 -5.666 10.943 -2.746 1.00 0.00 N ATOM 880 CA SER A 64 -6.943 10.938 -2.042 1.00 0.00 C ATOM 881 C SER A 64 -7.094 9.675 -1.199 1.00 0.00 C ATOM 882 O SER A 64 -7.359 8.586 -1.707 1.00 0.00 O ATOM 883 CB SER A 64 -8.099 11.039 -3.039 1.00 0.00 C ATOM 884 OG SER A 64 -8.302 12.379 -3.451 1.00 0.00 O ATOM 0 H SER A 64 -5.644 10.362 -3.584 1.00 0.00 H new ATOM 0 HA SER A 64 -6.967 11.802 -1.378 1.00 0.00 H new ATOM 0 HB2 SER A 64 -7.889 10.416 -3.908 1.00 0.00 H new ATOM 0 HB3 SER A 64 -9.011 10.653 -2.583 1.00 0.00 H new ATOM 0 HG SER A 64 -9.045 12.416 -4.089 1.00 0.00 H new ATOM 890 N PRO A 65 -6.921 9.824 0.123 1.00 0.00 N ATOM 891 CA PRO A 65 -7.034 8.708 1.067 1.00 0.00 C ATOM 892 C PRO A 65 -8.468 8.213 1.211 1.00 0.00 C ATOM 893 O PRO A 65 -8.742 7.287 1.975 1.00 0.00 O ATOM 894 CB PRO A 65 -6.540 9.307 2.387 1.00 0.00 C ATOM 895 CG PRO A 65 -6.792 10.770 2.255 1.00 0.00 C ATOM 896 CD PRO A 65 -6.604 11.094 0.798 1.00 0.00 C ATOM 0 HA PRO A 65 -6.465 7.838 0.739 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -7.077 8.888 3.238 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -5.482 9.100 2.545 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -7.800 11.023 2.584 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -6.101 11.342 2.874 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -7.267 11.897 0.476 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -5.585 11.418 0.587 1.00 0.00 H new ATOM 904 N ASP A 66 -9.381 8.833 0.471 1.00 0.00 N ATOM 905 CA ASP A 66 -10.788 8.454 0.515 1.00 0.00 C ATOM 906 C ASP A 66 -11.124 7.481 -0.610 1.00 0.00 C ATOM 907 O ASP A 66 -11.993 6.622 -0.462 1.00 0.00 O ATOM 908 CB ASP A 66 -11.676 9.695 0.416 1.00 0.00 C ATOM 909 CG ASP A 66 -11.165 10.693 -0.605 1.00 0.00 C ATOM 910 OD1 ASP A 66 -11.212 10.383 -1.814 1.00 0.00 O ATOM 911 OD2 ASP A 66 -10.716 11.784 -0.194 1.00 0.00 O ATOM 0 H ASP A 66 -9.171 9.601 -0.167 1.00 0.00 H new ATOM 0 HA ASP A 66 -10.976 7.958 1.467 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -12.689 9.393 0.149 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -11.734 10.176 1.393 1.00 0.00 H new ATOM 916 N ALA A 67 -10.431 7.623 -1.735 1.00 0.00 N ATOM 917 CA ALA A 67 -10.656 6.757 -2.886 1.00 0.00 C ATOM 918 C ALA A 67 -10.194 5.331 -2.598 1.00 0.00 C ATOM 919 O ALA A 67 -10.883 4.366 -2.930 1.00 0.00 O ATOM 920 CB ALA A 67 -9.939 7.308 -4.109 1.00 0.00 C ATOM 0 H ALA A 67 -9.709 8.330 -1.874 1.00 0.00 H new ATOM 0 HA ALA A 67 -11.727 6.732 -3.087 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -10.116 6.651 -4.961 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -10.318 8.305 -4.334 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -8.869 7.363 -3.909 1.00 0.00 H new ATOM 926 N LEU A 68 -9.025 5.207 -1.979 1.00 0.00 N ATOM 927 CA LEU A 68 -8.470 3.899 -1.647 1.00 0.00 C ATOM 928 C LEU A 68 -9.578 2.915 -1.284 1.00 0.00 C ATOM 929 O LEU A 68 -10.587 3.292 -0.690 1.00 0.00 O ATOM 930 CB LEU A 68 -7.481 4.023 -0.487 1.00 0.00 C ATOM 931 CG LEU A 68 -6.427 5.122 -0.619 1.00 0.00 C ATOM 932 CD1 LEU A 68 -5.558 5.181 0.629 1.00 0.00 C ATOM 933 CD2 LEU A 68 -5.571 4.896 -1.856 1.00 0.00 C ATOM 0 H LEU A 68 -8.443 5.996 -1.697 1.00 0.00 H new ATOM 0 HA LEU A 68 -7.945 3.520 -2.524 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -8.046 4.197 0.429 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -6.969 3.068 -0.369 1.00 0.00 H new ATOM 0 HG LEU A 68 -6.939 6.078 -0.727 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -4.813 5.969 0.517 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -6.182 5.392 1.497 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -5.055 4.224 0.768 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -4.827 5.688 -1.933 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -5.068 3.932 -1.779 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -6.204 4.906 -2.743 1.00 0.00 H new ATOM 945 N SER A 69 -9.380 1.651 -1.643 1.00 0.00 N ATOM 946 CA SER A 69 -10.362 0.612 -1.357 1.00 0.00 C ATOM 947 C SER A 69 -10.408 0.305 0.137 1.00 0.00 C ATOM 948 O SER A 69 -9.619 -0.492 0.643 1.00 0.00 O ATOM 949 CB SER A 69 -10.034 -0.661 -2.140 1.00 0.00 C ATOM 950 OG SER A 69 -10.738 -1.775 -1.621 1.00 0.00 O ATOM 0 H SER A 69 -8.548 1.322 -2.133 1.00 0.00 H new ATOM 0 HA SER A 69 -11.341 0.978 -1.667 1.00 0.00 H new ATOM 0 HB2 SER A 69 -10.291 -0.522 -3.190 1.00 0.00 H new ATOM 0 HB3 SER A 69 -8.962 -0.852 -2.097 1.00 0.00 H new ATOM 0 HG SER A 69 -10.512 -2.575 -2.140 1.00 0.00 H new