USER MOD reduce.3.24.130724 H: found=0, std=0, add=519, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 512 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 40 THR OG1 : rot 140:sc= -1.92! USER MOD Set 1.2: A 77 ASN : amide:sc= -10.7! C(o=-13!,f=-21!) USER MOD Set 2.1: A 37 CYS SG : rot -175:sc= -1.31 USER MOD Set 2.2: A 39 HIS : no HD1:sc= -1.34 K(o=-5.4,f=-6.3!) USER MOD Set 2.3: A 59 CYS SG : rot -147:sc= -0.441 USER MOD Set 2.4: A 62 CYS SG : rot -125:sc= -2.27 USER MOD Set 3.1: A 18 CYS SG : rot 161:sc= -1.11 USER MOD Set 3.2: A 21 CYS SG : rot -46:sc= -0.0289 USER MOD Set 3.3: A 42 CYS SG : rot -122:sc= 0.303! USER MOD Set 3.4: A 45 CYS SG : rot 84:sc= -1.04 USER MOD Single : A 22 MET CE :methyl -137:sc= -0.124 (180deg=-0.674) USER MOD Single : A 24 SER OG : rot 44:sc= 0.571 USER MOD Single : A 26 THR OG1 : rot 36:sc= 0.945 USER MOD Single : A 29 GLN : amide:sc=-0.00971 K(o=-0.0097,f=-1.1) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 HIS : no HE2:sc= -5.49 K(o=-5.5,f=-8!) USER MOD Single : A 44 GLN :FLIP amide:sc= -0.305 F(o=-1.4,f=-0.31) USER MOD Single : A 48 LYS NZ :NH3+ 171:sc= -0.116 (180deg=-0.214) USER MOD Single : A 63 SER OG : rot -56:sc= 0.0514 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 THR OG1 : rot 71:sc= 0.232 USER MOD Single : A 69 THR OG1 : rot 66:sc= 1.09 USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot 180:sc= 0 USER MOD Single : A 73 GLN : amide:sc= -0.191 X(o=-0.19,f=-0.0069) USER MOD Single : A 75 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 179 N VAL A 15 -5.740 -6.096 -4.900 1.00 0.00 N ATOM 180 CA VAL A 15 -5.315 -5.869 -3.524 1.00 0.00 C ATOM 181 C VAL A 15 -5.926 -4.591 -2.963 1.00 0.00 C ATOM 182 O VAL A 15 -5.275 -3.848 -2.227 1.00 0.00 O ATOM 183 CB VAL A 15 -3.781 -5.781 -3.418 1.00 0.00 C ATOM 184 CG1 VAL A 15 -3.136 -7.069 -3.908 1.00 0.00 C ATOM 185 CG2 VAL A 15 -3.261 -4.584 -4.200 1.00 0.00 C ATOM 0 HA VAL A 15 -5.664 -6.721 -2.941 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.514 -5.646 -2.370 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.052 -6.988 -3.825 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.484 -7.904 -3.301 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.409 -7.239 -4.950 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.175 -4.537 -4.114 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.538 -4.687 -5.249 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.697 -3.669 -3.798 1.00 0.00 H new ATOM 195 N LEU A 16 -7.183 -4.339 -3.314 1.00 0.00 N ATOM 196 CA LEU A 16 -7.884 -3.149 -2.845 1.00 0.00 C ATOM 197 C LEU A 16 -7.630 -2.917 -1.359 1.00 0.00 C ATOM 198 O LEU A 16 -7.673 -1.784 -0.883 1.00 0.00 O ATOM 199 CB LEU A 16 -9.386 -3.284 -3.103 1.00 0.00 C ATOM 200 CG LEU A 16 -9.794 -3.610 -4.540 1.00 0.00 C ATOM 201 CD1 LEU A 16 -11.213 -4.157 -4.581 1.00 0.00 C ATOM 202 CD2 LEU A 16 -9.670 -2.377 -5.423 1.00 0.00 C ATOM 0 H LEU A 16 -7.737 -4.943 -3.921 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.502 -2.291 -3.398 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -9.778 -4.064 -2.450 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.869 -2.351 -2.812 1.00 0.00 H new ATOM 0 HG LEU A 16 -9.120 -4.376 -4.924 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -11.486 -4.383 -5.612 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -11.270 -5.066 -3.983 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -11.901 -3.414 -4.178 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -9.964 -2.628 -6.442 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -10.319 -1.589 -5.041 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -8.637 -2.029 -5.419 1.00 0.00 H new ATOM 214 N GLU A 17 -7.365 -3.999 -0.634 1.00 0.00 N ATOM 215 CA GLU A 17 -7.102 -3.912 0.798 1.00 0.00 C ATOM 216 C GLU A 17 -5.612 -4.068 1.089 1.00 0.00 C ATOM 217 O GLU A 17 -4.868 -4.635 0.288 1.00 0.00 O ATOM 218 CB GLU A 17 -7.895 -4.983 1.550 1.00 0.00 C ATOM 219 CG GLU A 17 -9.270 -4.519 2.001 1.00 0.00 C ATOM 220 CD GLU A 17 -10.261 -5.660 2.121 1.00 0.00 C ATOM 221 OE1 GLU A 17 -10.195 -6.593 1.294 1.00 0.00 O ATOM 222 OE2 GLU A 17 -11.102 -5.620 3.043 1.00 0.00 O ATOM 0 H GLU A 17 -7.327 -4.945 -1.014 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.419 -2.927 1.140 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.008 -5.857 0.908 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.324 -5.300 2.422 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.182 -4.017 2.964 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -9.652 -3.784 1.292 1.00 0.00 H new ATOM 229 N CYS A 18 -5.184 -3.562 2.240 1.00 0.00 N ATOM 230 CA CYS A 18 -3.784 -3.643 2.638 1.00 0.00 C ATOM 231 C CYS A 18 -3.395 -5.081 2.967 1.00 0.00 C ATOM 232 O CYS A 18 -4.117 -5.805 3.653 1.00 0.00 O ATOM 233 CB CYS A 18 -3.522 -2.743 3.847 1.00 0.00 C ATOM 234 SG CYS A 18 -1.794 -2.755 4.423 1.00 0.00 S ATOM 0 H CYS A 18 -5.787 -3.091 2.914 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.174 -3.302 1.801 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.802 -1.721 3.593 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.169 -3.056 4.666 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.572 -1.702 5.152 1.00 0.00 H new ATOM 239 N PRO A 19 -2.224 -5.507 2.468 1.00 0.00 N ATOM 240 CA PRO A 19 -1.712 -6.861 2.696 1.00 0.00 C ATOM 241 C PRO A 19 -1.287 -7.083 4.144 1.00 0.00 C ATOM 242 O PRO A 19 -0.822 -8.165 4.504 1.00 0.00 O ATOM 243 CB PRO A 19 -0.500 -6.943 1.765 1.00 0.00 C ATOM 244 CG PRO A 19 -0.061 -5.531 1.589 1.00 0.00 C ATOM 245 CD PRO A 19 -1.312 -4.698 1.642 1.00 0.00 C ATOM 0 HA PRO A 19 -2.468 -7.621 2.502 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.292 -7.553 2.199 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.764 -7.397 0.810 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.636 -5.238 2.374 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.456 -5.399 0.638 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.126 -3.721 2.088 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.720 -4.522 0.647 1.00 0.00 H new ATOM 253 N ILE A 20 -1.450 -6.054 4.968 1.00 0.00 N ATOM 254 CA ILE A 20 -1.085 -6.139 6.377 1.00 0.00 C ATOM 255 C ILE A 20 -2.320 -6.089 7.269 1.00 0.00 C ATOM 256 O ILE A 20 -2.735 -7.102 7.833 1.00 0.00 O ATOM 257 CB ILE A 20 -0.127 -5.002 6.780 1.00 0.00 C ATOM 258 CG1 ILE A 20 1.118 -5.017 5.892 1.00 0.00 C ATOM 259 CG2 ILE A 20 0.259 -5.129 8.246 1.00 0.00 C ATOM 260 CD1 ILE A 20 2.163 -4.001 6.299 1.00 0.00 C ATOM 0 H ILE A 20 -1.832 -5.152 4.685 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.579 -7.095 6.515 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.638 -4.049 6.641 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.561 -6.012 5.918 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.821 -4.827 4.861 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.936 -4.318 8.515 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.637 -5.074 8.864 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.755 -6.086 8.410 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.018 -4.068 5.626 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.737 -2.999 6.245 1.00 0.00 H new ATOM 0 HD13 ILE A 20 2.488 -4.203 7.320 1.00 0.00 H new ATOM 272 N CYS A 21 -2.906 -4.902 7.392 1.00 0.00 N ATOM 273 CA CYS A 21 -4.096 -4.718 8.215 1.00 0.00 C ATOM 274 C CYS A 21 -5.333 -5.271 7.513 1.00 0.00 C ATOM 275 O CYS A 21 -6.288 -5.697 8.162 1.00 0.00 O ATOM 276 CB CYS A 21 -4.296 -3.235 8.534 1.00 0.00 C ATOM 277 SG CYS A 21 -4.182 -2.141 7.082 1.00 0.00 S ATOM 0 H CYS A 21 -2.576 -4.053 6.932 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.953 -5.267 9.146 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.273 -3.103 8.999 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.550 -2.928 9.267 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.147 -2.473 6.369 1.00 0.00 H new ATOM 282 N MET A 22 -5.308 -5.259 6.185 1.00 0.00 N ATOM 283 CA MET A 22 -6.427 -5.760 5.395 1.00 0.00 C ATOM 284 C MET A 22 -7.640 -4.845 5.529 1.00 0.00 C ATOM 285 O MET A 22 -8.763 -5.312 5.715 1.00 0.00 O ATOM 286 CB MET A 22 -6.793 -7.179 5.833 1.00 0.00 C ATOM 287 CG MET A 22 -5.610 -8.133 5.855 1.00 0.00 C ATOM 288 SD MET A 22 -4.916 -8.417 4.215 1.00 0.00 S ATOM 289 CE MET A 22 -6.303 -9.196 3.391 1.00 0.00 C ATOM 0 H MET A 22 -4.525 -4.908 5.633 1.00 0.00 H new ATOM 0 HA MET A 22 -6.122 -5.778 4.349 1.00 0.00 H new ATOM 0 HB2 MET A 22 -7.236 -7.140 6.828 1.00 0.00 H new ATOM 0 HB3 MET A 22 -7.554 -7.573 5.160 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.836 -7.730 6.508 1.00 0.00 H new ATOM 0 HG3 MET A 22 -5.924 -9.085 6.282 1.00 0.00 H new ATOM 0 HE1 MET A 22 -5.948 -10.041 2.801 1.00 0.00 H new ATOM 0 HE2 MET A 22 -7.017 -9.548 4.135 1.00 0.00 H new ATOM 0 HE3 MET A 22 -6.789 -8.474 2.735 1.00 0.00 H new ATOM 299 N GLU A 23 -7.404 -3.540 5.433 1.00 0.00 N ATOM 300 CA GLU A 23 -8.479 -2.561 5.545 1.00 0.00 C ATOM 301 C GLU A 23 -8.644 -1.783 4.243 1.00 0.00 C ATOM 302 O GLU A 23 -7.697 -1.175 3.746 1.00 0.00 O ATOM 303 CB GLU A 23 -8.199 -1.593 6.697 1.00 0.00 C ATOM 304 CG GLU A 23 -8.649 -2.114 8.052 1.00 0.00 C ATOM 305 CD GLU A 23 -8.127 -1.275 9.202 1.00 0.00 C ATOM 306 OE1 GLU A 23 -8.813 -0.308 9.591 1.00 0.00 O ATOM 307 OE2 GLU A 23 -7.031 -1.588 9.713 1.00 0.00 O ATOM 0 H GLU A 23 -6.480 -3.137 5.278 1.00 0.00 H new ATOM 0 HA GLU A 23 -9.405 -3.098 5.748 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.130 -1.385 6.734 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.701 -0.647 6.496 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -9.738 -2.133 8.086 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -8.308 -3.142 8.173 1.00 0.00 H new ATOM 314 N SER A 24 -9.855 -1.809 3.694 1.00 0.00 N ATOM 315 CA SER A 24 -10.145 -1.111 2.447 1.00 0.00 C ATOM 316 C SER A 24 -9.442 0.243 2.407 1.00 0.00 C ATOM 317 O SER A 24 -9.858 1.191 3.073 1.00 0.00 O ATOM 318 CB SER A 24 -11.654 -0.921 2.284 1.00 0.00 C ATOM 319 OG SER A 24 -12.207 -0.245 3.400 1.00 0.00 O ATOM 0 H SER A 24 -10.651 -2.306 4.094 1.00 0.00 H new ATOM 0 HA SER A 24 -9.772 -1.719 1.623 1.00 0.00 H new ATOM 0 HB2 SER A 24 -11.856 -0.354 1.375 1.00 0.00 H new ATOM 0 HB3 SER A 24 -12.135 -1.892 2.168 1.00 0.00 H new ATOM 0 HG SER A 24 -11.627 0.505 3.649 1.00 0.00 H new ATOM 325 N PHE A 25 -8.375 0.325 1.620 1.00 0.00 N ATOM 326 CA PHE A 25 -7.613 1.561 1.492 1.00 0.00 C ATOM 327 C PHE A 25 -8.534 2.776 1.551 1.00 0.00 C ATOM 328 O PHE A 25 -9.149 3.154 0.553 1.00 0.00 O ATOM 329 CB PHE A 25 -6.826 1.567 0.180 1.00 0.00 C ATOM 330 CG PHE A 25 -5.620 0.671 0.200 1.00 0.00 C ATOM 331 CD1 PHE A 25 -4.687 0.766 1.221 1.00 0.00 C ATOM 332 CD2 PHE A 25 -5.419 -0.265 -0.801 1.00 0.00 C ATOM 333 CE1 PHE A 25 -3.577 -0.056 1.241 1.00 0.00 C ATOM 334 CE2 PHE A 25 -4.311 -1.091 -0.785 1.00 0.00 C ATOM 335 CZ PHE A 25 -3.389 -0.987 0.238 1.00 0.00 C ATOM 0 H PHE A 25 -8.018 -0.450 1.061 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.914 1.615 2.327 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.485 1.258 -0.631 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.508 2.586 -0.039 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.830 1.490 2.009 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -6.137 -0.350 -1.604 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.856 0.029 2.041 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.166 -1.817 -1.571 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.523 -1.632 0.254 1.00 0.00 H new ATOM 345 N THR A 26 -8.625 3.386 2.729 1.00 0.00 N ATOM 346 CA THR A 26 -9.471 4.557 2.920 1.00 0.00 C ATOM 347 C THR A 26 -8.662 5.844 2.811 1.00 0.00 C ATOM 348 O THR A 26 -8.014 6.263 3.770 1.00 0.00 O ATOM 349 CB THR A 26 -10.178 4.522 4.289 1.00 0.00 C ATOM 350 OG1 THR A 26 -9.224 4.726 5.337 1.00 0.00 O ATOM 351 CG2 THR A 26 -10.891 3.195 4.496 1.00 0.00 C ATOM 0 H THR A 26 -8.123 3.088 3.565 1.00 0.00 H new ATOM 0 HA THR A 26 -10.222 4.536 2.131 1.00 0.00 H new ATOM 0 HB THR A 26 -10.919 5.321 4.312 1.00 0.00 H new ATOM 0 HG1 THR A 26 -8.546 5.369 5.042 1.00 0.00 H new ATOM 0 HG21 THR A 26 -11.382 3.194 5.469 1.00 0.00 H new ATOM 0 HG22 THR A 26 -11.636 3.056 3.713 1.00 0.00 H new ATOM 0 HG23 THR A 26 -10.166 2.382 4.455 1.00 0.00 H new ATOM 359 N GLU A 27 -8.704 6.467 1.637 1.00 0.00 N ATOM 360 CA GLU A 27 -7.974 7.707 1.405 1.00 0.00 C ATOM 361 C GLU A 27 -7.992 8.591 2.649 1.00 0.00 C ATOM 362 O GLU A 27 -6.993 9.226 2.985 1.00 0.00 O ATOM 363 CB GLU A 27 -8.575 8.465 0.220 1.00 0.00 C ATOM 364 CG GLU A 27 -7.580 9.360 -0.499 1.00 0.00 C ATOM 365 CD GLU A 27 -8.232 10.587 -1.107 1.00 0.00 C ATOM 366 OE1 GLU A 27 -8.318 11.619 -0.409 1.00 0.00 O ATOM 367 OE2 GLU A 27 -8.655 10.515 -2.280 1.00 0.00 O ATOM 0 H GLU A 27 -9.235 6.133 0.833 1.00 0.00 H new ATOM 0 HA GLU A 27 -6.939 7.451 1.177 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -8.984 7.746 -0.490 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.408 9.073 0.573 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -6.807 9.674 0.202 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -7.085 8.789 -1.285 1.00 0.00 H new ATOM 374 N GLU A 28 -9.134 8.625 3.327 1.00 0.00 N ATOM 375 CA GLU A 28 -9.283 9.432 4.533 1.00 0.00 C ATOM 376 C GLU A 28 -8.094 9.234 5.469 1.00 0.00 C ATOM 377 O GLU A 28 -7.364 10.178 5.769 1.00 0.00 O ATOM 378 CB GLU A 28 -10.582 9.072 5.257 1.00 0.00 C ATOM 379 CG GLU A 28 -11.834 9.451 4.485 1.00 0.00 C ATOM 380 CD GLU A 28 -12.082 10.947 4.472 1.00 0.00 C ATOM 381 OE1 GLU A 28 -12.297 11.523 5.559 1.00 0.00 O ATOM 382 OE2 GLU A 28 -12.060 11.542 3.374 1.00 0.00 O ATOM 0 H GLU A 28 -9.970 8.104 3.062 1.00 0.00 H new ATOM 0 HA GLU A 28 -9.320 10.480 4.236 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -10.595 7.999 5.450 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -10.598 9.571 6.226 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -11.746 9.092 3.459 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -12.694 8.948 4.926 1.00 0.00 H new ATOM 389 N GLN A 29 -7.908 8.000 5.927 1.00 0.00 N ATOM 390 CA GLN A 29 -6.809 7.678 6.830 1.00 0.00 C ATOM 391 C GLN A 29 -5.839 6.698 6.180 1.00 0.00 C ATOM 392 O GLN A 29 -4.730 7.069 5.794 1.00 0.00 O ATOM 393 CB GLN A 29 -7.349 7.090 8.135 1.00 0.00 C ATOM 394 CG GLN A 29 -6.287 6.912 9.208 1.00 0.00 C ATOM 395 CD GLN A 29 -6.805 6.173 10.426 1.00 0.00 C ATOM 396 OE1 GLN A 29 -7.811 5.466 10.356 1.00 0.00 O ATOM 397 NE2 GLN A 29 -6.120 6.333 11.552 1.00 0.00 N ATOM 0 H GLN A 29 -8.504 7.207 5.688 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.271 8.600 7.050 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -8.136 7.740 8.518 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.808 6.124 7.926 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.441 6.367 8.789 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.916 7.891 9.512 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.292 6.928 11.565 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -6.422 5.861 12.404 1.00 0.00 H new ATOM 406 N LEU A 30 -6.263 5.444 6.062 1.00 0.00 N ATOM 407 CA LEU A 30 -5.432 4.409 5.458 1.00 0.00 C ATOM 408 C LEU A 30 -5.209 4.686 3.974 1.00 0.00 C ATOM 409 O LEU A 30 -5.912 4.146 3.120 1.00 0.00 O ATOM 410 CB LEU A 30 -6.080 3.036 5.640 1.00 0.00 C ATOM 411 CG LEU A 30 -6.617 2.727 7.038 1.00 0.00 C ATOM 412 CD1 LEU A 30 -7.624 1.589 6.984 1.00 0.00 C ATOM 413 CD2 LEU A 30 -5.475 2.387 7.985 1.00 0.00 C ATOM 0 H LEU A 30 -7.177 5.120 6.377 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.464 4.417 5.960 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.902 2.947 4.929 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.347 2.273 5.377 1.00 0.00 H new ATOM 0 HG LEU A 30 -7.124 3.615 7.416 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.995 1.383 7.988 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -8.457 1.871 6.340 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.143 0.696 6.585 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.876 2.170 8.975 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.940 1.514 7.611 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.791 3.233 8.048 1.00 0.00 H new ATOM 425 N ARG A 31 -4.226 5.529 3.676 1.00 0.00 N ATOM 426 CA ARG A 31 -3.910 5.876 2.296 1.00 0.00 C ATOM 427 C ARG A 31 -2.985 4.836 1.671 1.00 0.00 C ATOM 428 O ARG A 31 -1.943 4.484 2.225 1.00 0.00 O ATOM 429 CB ARG A 31 -3.257 7.258 2.232 1.00 0.00 C ATOM 430 CG ARG A 31 -4.250 8.393 2.038 1.00 0.00 C ATOM 431 CD ARG A 31 -3.593 9.606 1.400 1.00 0.00 C ATOM 432 NE ARG A 31 -4.577 10.548 0.874 1.00 0.00 N ATOM 433 CZ ARG A 31 -5.213 11.441 1.624 1.00 0.00 C ATOM 434 NH1 ARG A 31 -4.969 11.513 2.926 1.00 0.00 N ATOM 435 NH2 ARG A 31 -6.095 12.265 1.073 1.00 0.00 N ATOM 0 H ARG A 31 -3.635 5.984 4.372 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.842 5.895 1.731 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.698 7.429 3.152 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.537 7.273 1.414 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.075 8.053 1.411 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -4.676 8.673 3.001 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.967 10.109 2.137 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.936 9.280 0.594 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.787 10.519 -0.124 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.292 10.882 3.354 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.459 12.200 3.499 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.285 12.213 0.072 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.583 12.950 1.650 1.00 0.00 H new ATOM 449 N PRO A 32 -3.373 4.331 0.491 1.00 0.00 N ATOM 450 CA PRO A 32 -2.593 3.324 -0.235 1.00 0.00 C ATOM 451 C PRO A 32 -1.292 3.890 -0.794 1.00 0.00 C ATOM 452 O PRO A 32 -1.305 4.764 -1.661 1.00 0.00 O ATOM 453 CB PRO A 32 -3.526 2.904 -1.373 1.00 0.00 C ATOM 454 CG PRO A 32 -4.420 4.077 -1.581 1.00 0.00 C ATOM 455 CD PRO A 32 -4.603 4.705 -0.227 1.00 0.00 C ATOM 0 HA PRO A 32 -2.290 2.500 0.411 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -2.966 2.668 -2.278 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.096 2.013 -1.109 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -3.978 4.785 -2.283 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -5.378 3.768 -2.000 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.714 5.787 -0.298 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -5.493 4.325 0.275 1.00 0.00 H new ATOM 463 N LYS A 33 -0.169 3.387 -0.292 1.00 0.00 N ATOM 464 CA LYS A 33 1.141 3.841 -0.743 1.00 0.00 C ATOM 465 C LYS A 33 1.902 2.712 -1.431 1.00 0.00 C ATOM 466 O LYS A 33 1.962 1.591 -0.923 1.00 0.00 O ATOM 467 CB LYS A 33 1.954 4.371 0.441 1.00 0.00 C ATOM 468 CG LYS A 33 1.175 5.315 1.340 1.00 0.00 C ATOM 469 CD LYS A 33 0.754 6.572 0.598 1.00 0.00 C ATOM 470 CE LYS A 33 1.776 7.686 0.765 1.00 0.00 C ATOM 471 NZ LYS A 33 1.163 9.032 0.588 1.00 0.00 N ATOM 0 H LYS A 33 -0.140 2.665 0.428 1.00 0.00 H new ATOM 0 HA LYS A 33 0.991 4.645 -1.463 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.308 3.528 1.034 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.836 4.888 0.063 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.292 4.806 1.725 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.787 5.587 2.200 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.630 6.346 -0.461 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.215 6.907 0.968 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.227 7.620 1.755 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.579 7.554 0.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.892 9.764 0.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.755 9.105 -0.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.414 9.168 1.297 1.00 0.00 H new ATOM 485 N LEU A 34 2.482 3.014 -2.587 1.00 0.00 N ATOM 486 CA LEU A 34 3.240 2.025 -3.344 1.00 0.00 C ATOM 487 C LEU A 34 4.731 2.134 -3.042 1.00 0.00 C ATOM 488 O LEU A 34 5.302 3.226 -3.064 1.00 0.00 O ATOM 489 CB LEU A 34 2.997 2.204 -4.843 1.00 0.00 C ATOM 490 CG LEU A 34 3.280 0.984 -5.720 1.00 0.00 C ATOM 491 CD1 LEU A 34 2.798 -0.287 -5.038 1.00 0.00 C ATOM 492 CD2 LEU A 34 2.621 1.143 -7.083 1.00 0.00 C ATOM 0 H LEU A 34 2.442 3.936 -3.021 1.00 0.00 H new ATOM 0 HA LEU A 34 2.899 1.034 -3.043 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.958 2.498 -4.989 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.615 3.030 -5.195 1.00 0.00 H new ATOM 0 HG LEU A 34 4.357 0.907 -5.866 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.008 -1.145 -5.677 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.316 -0.408 -4.086 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.725 -0.220 -4.861 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.833 0.266 -7.694 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.543 1.245 -6.956 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.014 2.032 -7.576 1.00 0.00 H new ATOM 504 N LEU A 35 5.358 0.997 -2.764 1.00 0.00 N ATOM 505 CA LEU A 35 6.785 0.964 -2.460 1.00 0.00 C ATOM 506 C LEU A 35 7.609 0.809 -3.734 1.00 0.00 C ATOM 507 O LEU A 35 7.092 0.406 -4.776 1.00 0.00 O ATOM 508 CB LEU A 35 7.095 -0.183 -1.496 1.00 0.00 C ATOM 509 CG LEU A 35 6.490 -0.065 -0.097 1.00 0.00 C ATOM 510 CD1 LEU A 35 6.695 -1.355 0.683 1.00 0.00 C ATOM 511 CD2 LEU A 35 7.096 1.114 0.649 1.00 0.00 C ATOM 0 H LEU A 35 4.901 0.085 -2.743 1.00 0.00 H new ATOM 0 HA LEU A 35 7.053 1.909 -1.988 1.00 0.00 H new ATOM 0 HB2 LEU A 35 6.745 -1.113 -1.944 1.00 0.00 H new ATOM 0 HB3 LEU A 35 8.177 -0.265 -1.396 1.00 0.00 H new ATOM 0 HG LEU A 35 5.419 0.108 -0.199 1.00 0.00 H new ATOM 0 HD11 LEU A 35 6.258 -1.253 1.676 1.00 0.00 H new ATOM 0 HD12 LEU A 35 6.212 -2.179 0.157 1.00 0.00 H new ATOM 0 HD13 LEU A 35 7.762 -1.559 0.775 1.00 0.00 H new ATOM 0 HD21 LEU A 35 6.653 1.182 1.643 1.00 0.00 H new ATOM 0 HD22 LEU A 35 8.173 0.972 0.740 1.00 0.00 H new ATOM 0 HD23 LEU A 35 6.897 2.034 0.099 1.00 0.00 H new ATOM 523 N HIS A 36 8.896 1.131 -3.643 1.00 0.00 N ATOM 524 CA HIS A 36 9.793 1.025 -4.788 1.00 0.00 C ATOM 525 C HIS A 36 9.912 -0.424 -5.253 1.00 0.00 C ATOM 526 O HIS A 36 10.522 -0.707 -6.285 1.00 0.00 O ATOM 527 CB HIS A 36 11.176 1.573 -4.432 1.00 0.00 C ATOM 528 CG HIS A 36 11.189 3.051 -4.189 1.00 0.00 C ATOM 529 ND1 HIS A 36 12.345 3.803 -4.189 1.00 0.00 N ATOM 530 CD2 HIS A 36 10.179 3.916 -3.939 1.00 0.00 C ATOM 531 CE1 HIS A 36 12.045 5.067 -3.948 1.00 0.00 C ATOM 532 NE2 HIS A 36 10.737 5.162 -3.793 1.00 0.00 N ATOM 0 H HIS A 36 9.340 1.467 -2.789 1.00 0.00 H new ATOM 0 HA HIS A 36 9.374 1.617 -5.602 1.00 0.00 H new ATOM 0 HB2 HIS A 36 11.542 1.063 -3.541 1.00 0.00 H new ATOM 0 HB3 HIS A 36 11.870 1.340 -5.240 1.00 0.00 H new ATOM 0 HD1 HIS A 36 13.285 3.440 -4.350 1.00 0.00 H new ATOM 0 HD2 HIS A 36 9.129 3.672 -3.868 1.00 0.00 H new ATOM 0 HE1 HIS A 36 12.749 5.883 -3.888 1.00 0.00 H new ATOM 540 N CYS A 37 9.326 -1.336 -4.485 1.00 0.00 N ATOM 541 CA CYS A 37 9.367 -2.755 -4.817 1.00 0.00 C ATOM 542 C CYS A 37 8.187 -3.140 -5.705 1.00 0.00 C ATOM 543 O CYS A 37 8.353 -3.822 -6.715 1.00 0.00 O ATOM 544 CB CYS A 37 9.356 -3.599 -3.541 1.00 0.00 C ATOM 545 SG CYS A 37 7.878 -3.360 -2.504 1.00 0.00 S ATOM 0 H CYS A 37 8.817 -1.118 -3.628 1.00 0.00 H new ATOM 0 HA CYS A 37 10.289 -2.948 -5.365 1.00 0.00 H new ATOM 0 HB2 CYS A 37 9.429 -4.652 -3.814 1.00 0.00 H new ATOM 0 HB3 CYS A 37 10.242 -3.360 -2.953 1.00 0.00 H new ATOM 0 HG CYS A 37 8.008 -4.036 -1.401 1.00 0.00 H new ATOM 550 N GLY A 38 6.994 -2.698 -5.319 1.00 0.00 N ATOM 551 CA GLY A 38 5.803 -3.005 -6.090 1.00 0.00 C ATOM 552 C GLY A 38 4.595 -3.265 -5.212 1.00 0.00 C ATOM 553 O GLY A 38 3.459 -3.019 -5.618 1.00 0.00 O ATOM 0 H GLY A 38 6.831 -2.133 -4.486 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.587 -2.176 -6.764 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.992 -3.880 -6.711 1.00 0.00 H new ATOM 557 N HIS A 39 4.839 -3.766 -4.005 1.00 0.00 N ATOM 558 CA HIS A 39 3.761 -4.060 -3.067 1.00 0.00 C ATOM 559 C HIS A 39 3.087 -2.776 -2.594 1.00 0.00 C ATOM 560 O HIS A 39 3.735 -1.740 -2.445 1.00 0.00 O ATOM 561 CB HIS A 39 4.300 -4.840 -1.867 1.00 0.00 C ATOM 562 CG HIS A 39 4.710 -6.242 -2.199 1.00 0.00 C ATOM 563 ND1 HIS A 39 5.927 -6.776 -1.832 1.00 0.00 N ATOM 564 CD2 HIS A 39 4.056 -7.221 -2.865 1.00 0.00 C ATOM 565 CE1 HIS A 39 6.004 -8.024 -2.260 1.00 0.00 C ATOM 566 NE2 HIS A 39 4.881 -8.318 -2.890 1.00 0.00 N ATOM 0 H HIS A 39 5.773 -3.977 -3.654 1.00 0.00 H new ATOM 0 HA HIS A 39 3.019 -4.669 -3.583 1.00 0.00 H new ATOM 0 HB2 HIS A 39 5.157 -4.308 -1.453 1.00 0.00 H new ATOM 0 HB3 HIS A 39 3.536 -4.868 -1.090 1.00 0.00 H new ATOM 0 HD2 HIS A 39 3.068 -7.152 -3.297 1.00 0.00 H new ATOM 0 HE1 HIS A 39 6.842 -8.690 -2.119 1.00 0.00 H new ATOM 0 HE2 HIS A 39 4.662 -9.215 -3.325 1.00 0.00 H new ATOM 574 N THR A 40 1.780 -2.851 -2.360 1.00 0.00 N ATOM 575 CA THR A 40 1.017 -1.695 -1.906 1.00 0.00 C ATOM 576 C THR A 40 0.611 -1.844 -0.444 1.00 0.00 C ATOM 577 O THR A 40 0.032 -2.857 -0.052 1.00 0.00 O ATOM 578 CB THR A 40 -0.248 -1.486 -2.760 1.00 0.00 C ATOM 579 OG1 THR A 40 0.110 -1.352 -4.140 1.00 0.00 O ATOM 580 CG2 THR A 40 -1.009 -0.250 -2.305 1.00 0.00 C ATOM 0 H THR A 40 1.228 -3.701 -2.478 1.00 0.00 H new ATOM 0 HA THR A 40 1.666 -0.826 -2.013 1.00 0.00 H new ATOM 0 HB THR A 40 -0.893 -2.356 -2.636 1.00 0.00 H new ATOM 0 HG1 THR A 40 -0.540 -1.832 -4.695 1.00 0.00 H new ATOM 0 HG21 THR A 40 -1.898 -0.122 -2.922 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.305 -0.368 -1.263 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.370 0.628 -2.404 1.00 0.00 H new ATOM 588 N ILE A 41 0.919 -0.830 0.356 1.00 0.00 N ATOM 589 CA ILE A 41 0.584 -0.848 1.775 1.00 0.00 C ATOM 590 C ILE A 41 -0.045 0.472 2.208 1.00 0.00 C ATOM 591 O ILE A 41 0.263 1.529 1.658 1.00 0.00 O ATOM 592 CB ILE A 41 1.826 -1.122 2.643 1.00 0.00 C ATOM 593 CG1 ILE A 41 2.587 -2.340 2.114 1.00 0.00 C ATOM 594 CG2 ILE A 41 1.421 -1.333 4.095 1.00 0.00 C ATOM 595 CD1 ILE A 41 3.818 -2.682 2.924 1.00 0.00 C ATOM 0 H ILE A 41 1.400 0.015 0.047 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.135 -1.655 1.920 1.00 0.00 H new ATOM 0 HB ILE A 41 2.485 -0.255 2.592 1.00 0.00 H new ATOM 0 HG12 ILE A 41 1.918 -3.200 2.104 1.00 0.00 H new ATOM 0 HG13 ILE A 41 2.882 -2.154 1.081 1.00 0.00 H new ATOM 0 HG21 ILE A 41 2.310 -1.526 4.696 1.00 0.00 H new ATOM 0 HG22 ILE A 41 0.918 -0.440 4.466 1.00 0.00 H new ATOM 0 HG23 ILE A 41 0.745 -2.185 4.164 1.00 0.00 H new ATOM 0 HD11 ILE A 41 4.307 -3.555 2.492 1.00 0.00 H new ATOM 0 HD12 ILE A 41 4.507 -1.837 2.913 1.00 0.00 H new ATOM 0 HD13 ILE A 41 3.528 -2.900 3.952 1.00 0.00 H new ATOM 607 N CYS A 42 -0.927 0.403 3.200 1.00 0.00 N ATOM 608 CA CYS A 42 -1.599 1.592 3.710 1.00 0.00 C ATOM 609 C CYS A 42 -0.632 2.465 4.504 1.00 0.00 C ATOM 610 O CYS A 42 0.313 1.966 5.114 1.00 0.00 O ATOM 611 CB CYS A 42 -2.785 1.195 4.591 1.00 0.00 C ATOM 612 SG CYS A 42 -2.312 0.539 6.223 1.00 0.00 S ATOM 0 H CYS A 42 -1.193 -0.464 3.667 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.964 2.166 2.858 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.426 2.065 4.733 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.378 0.445 4.068 1.00 0.00 H new ATOM 0 HG CYS A 42 -2.799 -0.658 6.367 1.00 0.00 H new ATOM 617 N ARG A 43 -0.875 3.772 4.491 1.00 0.00 N ATOM 618 CA ARG A 43 -0.026 4.715 5.208 1.00 0.00 C ATOM 619 C ARG A 43 0.148 4.291 6.664 1.00 0.00 C ATOM 620 O ARG A 43 1.221 4.453 7.243 1.00 0.00 O ATOM 621 CB ARG A 43 -0.622 6.122 5.143 1.00 0.00 C ATOM 622 CG ARG A 43 -1.719 6.367 6.166 1.00 0.00 C ATOM 623 CD ARG A 43 -1.163 6.973 7.445 1.00 0.00 C ATOM 624 NE ARG A 43 -2.204 7.188 8.447 1.00 0.00 N ATOM 625 CZ ARG A 43 -1.966 7.251 9.752 1.00 0.00 C ATOM 626 NH1 ARG A 43 -0.730 7.116 10.211 1.00 0.00 N ATOM 627 NH2 ARG A 43 -2.966 7.450 10.601 1.00 0.00 N ATOM 0 H ARG A 43 -1.654 4.202 3.991 1.00 0.00 H new ATOM 0 HA ARG A 43 0.953 4.721 4.729 1.00 0.00 H new ATOM 0 HB2 ARG A 43 0.174 6.852 5.294 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.024 6.291 4.144 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.470 7.034 5.743 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -2.220 5.427 6.396 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -0.396 6.315 7.854 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -0.679 7.922 7.216 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.166 7.296 8.127 1.00 0.00 H new ATOM 0 HH11 ARG A 43 0.041 6.963 9.561 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -0.550 7.165 11.214 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -3.919 7.555 10.252 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -2.782 7.498 11.603 1.00 0.00 H new ATOM 641 N GLN A 44 -0.916 3.749 7.248 1.00 0.00 N ATOM 642 CA GLN A 44 -0.881 3.304 8.636 1.00 0.00 C ATOM 643 C GLN A 44 0.275 2.336 8.868 1.00 0.00 C ATOM 644 O GLN A 44 1.032 2.476 9.829 1.00 0.00 O ATOM 645 CB GLN A 44 -2.204 2.636 9.013 1.00 0.00 C ATOM 646 CG GLN A 44 -2.085 1.663 10.175 1.00 0.00 C ATOM 647 CD GLN A 44 -3.429 1.318 10.787 1.00 0.00 C ATOM 648 OE1 GLN A 44 -4.265 0.622 10.026 1.00 0.00 O flip ATOM 649 NE2 GLN A 44 -3.712 1.673 11.931 1.00 0.00 N flip ATOM 0 H GLN A 44 -1.812 3.608 6.782 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.731 4.179 9.268 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.931 3.407 9.269 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -2.594 2.106 8.144 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -1.601 0.749 9.830 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.441 2.095 10.941 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.039 2.207 12.481 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.620 1.433 12.329 1.00 0.00 H new ATOM 658 N CYS A 45 0.405 1.354 7.982 1.00 0.00 N ATOM 659 CA CYS A 45 1.467 0.361 8.090 1.00 0.00 C ATOM 660 C CYS A 45 2.785 0.915 7.555 1.00 0.00 C ATOM 661 O CYS A 45 3.854 0.640 8.102 1.00 0.00 O ATOM 662 CB CYS A 45 1.087 -0.908 7.326 1.00 0.00 C ATOM 663 SG CYS A 45 -0.310 -1.824 8.053 1.00 0.00 S ATOM 0 H CYS A 45 -0.213 1.225 7.181 1.00 0.00 H new ATOM 0 HA CYS A 45 1.597 0.117 9.144 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.837 -0.640 6.299 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.955 -1.566 7.281 1.00 0.00 H new ATOM 0 HG CYS A 45 -1.429 -1.310 7.637 1.00 0.00 H new ATOM 668 N LEU A 46 2.701 1.696 6.484 1.00 0.00 N ATOM 669 CA LEU A 46 3.886 2.290 5.875 1.00 0.00 C ATOM 670 C LEU A 46 4.582 3.237 6.847 1.00 0.00 C ATOM 671 O LEU A 46 5.806 3.356 6.842 1.00 0.00 O ATOM 672 CB LEU A 46 3.505 3.041 4.598 1.00 0.00 C ATOM 673 CG LEU A 46 4.628 3.828 3.921 1.00 0.00 C ATOM 674 CD1 LEU A 46 5.469 2.912 3.046 1.00 0.00 C ATOM 675 CD2 LEU A 46 4.057 4.975 3.102 1.00 0.00 C ATOM 0 H LEU A 46 1.825 1.933 6.019 1.00 0.00 H new ATOM 0 HA LEU A 46 4.577 1.485 5.624 1.00 0.00 H new ATOM 0 HB2 LEU A 46 3.110 2.321 3.881 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.696 3.732 4.835 1.00 0.00 H new ATOM 0 HG LEU A 46 5.270 4.247 4.696 1.00 0.00 H new ATOM 0 HD11 LEU A 46 6.263 3.489 2.572 1.00 0.00 H new ATOM 0 HD12 LEU A 46 5.909 2.126 3.660 1.00 0.00 H new ATOM 0 HD13 LEU A 46 4.839 2.463 2.278 1.00 0.00 H new ATOM 0 HD21 LEU A 46 4.871 5.524 2.628 1.00 0.00 H new ATOM 0 HD22 LEU A 46 3.391 4.579 2.335 1.00 0.00 H new ATOM 0 HD23 LEU A 46 3.499 5.646 3.755 1.00 0.00 H new ATOM 687 N GLU A 47 3.792 3.906 7.681 1.00 0.00 N ATOM 688 CA GLU A 47 4.334 4.841 8.660 1.00 0.00 C ATOM 689 C GLU A 47 5.109 4.102 9.747 1.00 0.00 C ATOM 690 O GLU A 47 6.267 4.417 10.023 1.00 0.00 O ATOM 691 CB GLU A 47 3.208 5.663 9.290 1.00 0.00 C ATOM 692 CG GLU A 47 2.686 6.771 8.391 1.00 0.00 C ATOM 693 CD GLU A 47 3.626 7.959 8.324 1.00 0.00 C ATOM 694 OE1 GLU A 47 4.850 7.741 8.211 1.00 0.00 O ATOM 695 OE2 GLU A 47 3.138 9.107 8.385 1.00 0.00 O ATOM 0 H GLU A 47 2.776 3.818 7.698 1.00 0.00 H new ATOM 0 HA GLU A 47 5.019 5.513 8.143 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.384 4.997 9.548 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.567 6.101 10.221 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.532 6.377 7.386 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.714 7.102 8.756 1.00 0.00 H new ATOM 702 N LYS A 48 4.462 3.118 10.362 1.00 0.00 N ATOM 703 CA LYS A 48 5.089 2.333 11.418 1.00 0.00 C ATOM 704 C LYS A 48 6.421 1.757 10.951 1.00 0.00 C ATOM 705 O LYS A 48 7.352 1.596 11.742 1.00 0.00 O ATOM 706 CB LYS A 48 4.159 1.200 11.860 1.00 0.00 C ATOM 707 CG LYS A 48 3.335 1.535 13.091 1.00 0.00 C ATOM 708 CD LYS A 48 2.054 2.266 12.723 1.00 0.00 C ATOM 709 CE LYS A 48 0.848 1.340 12.778 1.00 0.00 C ATOM 710 NZ LYS A 48 0.922 0.272 11.743 1.00 0.00 N ATOM 0 H LYS A 48 3.503 2.845 10.147 1.00 0.00 H new ATOM 0 HA LYS A 48 5.276 2.994 12.264 1.00 0.00 H new ATOM 0 HB2 LYS A 48 3.486 0.952 11.039 1.00 0.00 H new ATOM 0 HB3 LYS A 48 4.755 0.310 12.063 1.00 0.00 H new ATOM 0 HG2 LYS A 48 3.090 0.618 13.627 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.925 2.152 13.768 1.00 0.00 H new ATOM 0 HD2 LYS A 48 1.903 3.103 13.405 1.00 0.00 H new ATOM 0 HD3 LYS A 48 2.148 2.684 11.721 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.785 0.884 13.766 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.063 1.921 12.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.167 -0.424 11.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 0.804 0.694 10.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.847 -0.201 11.797 1.00 0.00 H new ATOM 724 N LEU A 49 6.508 1.450 9.661 1.00 0.00 N ATOM 725 CA LEU A 49 7.728 0.893 9.088 1.00 0.00 C ATOM 726 C LEU A 49 8.748 1.992 8.805 1.00 0.00 C ATOM 727 O LEU A 49 9.939 1.832 9.074 1.00 0.00 O ATOM 728 CB LEU A 49 7.409 0.134 7.799 1.00 0.00 C ATOM 729 CG LEU A 49 6.554 -1.124 7.955 1.00 0.00 C ATOM 730 CD1 LEU A 49 6.113 -1.641 6.594 1.00 0.00 C ATOM 731 CD2 LEU A 49 7.318 -2.198 8.714 1.00 0.00 C ATOM 0 H LEU A 49 5.748 1.577 8.993 1.00 0.00 H new ATOM 0 HA LEU A 49 8.158 0.202 9.813 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.898 0.814 7.118 1.00 0.00 H new ATOM 0 HB3 LEU A 49 8.349 -0.146 7.324 1.00 0.00 H new ATOM 0 HG LEU A 49 5.664 -0.866 8.529 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.506 -2.537 6.724 1.00 0.00 H new ATOM 0 HD12 LEU A 49 5.526 -0.875 6.087 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.991 -1.882 5.994 1.00 0.00 H new ATOM 0 HD21 LEU A 49 6.694 -3.086 8.815 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.226 -2.453 8.168 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.583 -1.826 9.704 1.00 0.00 H new ATOM 743 N LEU A 50 8.272 3.108 8.265 1.00 0.00 N ATOM 744 CA LEU A 50 9.141 4.236 7.948 1.00 0.00 C ATOM 745 C LEU A 50 9.788 4.797 9.210 1.00 0.00 C ATOM 746 O LEU A 50 10.965 5.156 9.210 1.00 0.00 O ATOM 747 CB LEU A 50 8.347 5.333 7.237 1.00 0.00 C ATOM 748 CG LEU A 50 9.136 6.208 6.262 1.00 0.00 C ATOM 749 CD1 LEU A 50 8.215 6.786 5.198 1.00 0.00 C ATOM 750 CD2 LEU A 50 9.858 7.321 7.007 1.00 0.00 C ATOM 0 H LEU A 50 7.289 3.256 8.037 1.00 0.00 H new ATOM 0 HA LEU A 50 9.930 3.880 7.286 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.527 4.865 6.692 1.00 0.00 H new ATOM 0 HB3 LEU A 50 7.900 5.978 7.993 1.00 0.00 H new ATOM 0 HG LEU A 50 9.882 5.586 5.768 1.00 0.00 H new ATOM 0 HD11 LEU A 50 8.794 7.406 4.513 1.00 0.00 H new ATOM 0 HD12 LEU A 50 7.745 5.974 4.643 1.00 0.00 H new ATOM 0 HD13 LEU A 50 7.445 7.393 5.674 1.00 0.00 H new ATOM 0 HD21 LEU A 50 10.414 7.933 6.297 1.00 0.00 H new ATOM 0 HD22 LEU A 50 9.130 7.942 7.529 1.00 0.00 H new ATOM 0 HD23 LEU A 50 10.548 6.887 7.730 1.00 0.00 H new ATOM 762 N ALA A 51 9.010 4.867 10.286 1.00 0.00 N ATOM 763 CA ALA A 51 9.509 5.379 11.556 1.00 0.00 C ATOM 764 C ALA A 51 10.597 4.475 12.125 1.00 0.00 C ATOM 765 O ALA A 51 11.679 4.939 12.482 1.00 0.00 O ATOM 766 CB ALA A 51 8.366 5.524 12.551 1.00 0.00 C ATOM 0 H ALA A 51 8.033 4.576 10.303 1.00 0.00 H new ATOM 0 HA ALA A 51 9.948 6.360 11.376 1.00 0.00 H new ATOM 0 HB1 ALA A 51 8.752 5.907 13.495 1.00 0.00 H new ATOM 0 HB2 ALA A 51 7.624 6.217 12.154 1.00 0.00 H new ATOM 0 HB3 ALA A 51 7.902 4.552 12.717 1.00 0.00 H new ATOM 827 N GLY A 56 15.223 4.211 4.927 1.00 0.00 N ATOM 828 CA GLY A 56 14.137 3.830 4.042 1.00 0.00 C ATOM 829 C GLY A 56 13.096 2.976 4.736 1.00 0.00 C ATOM 830 O GLY A 56 13.089 2.866 5.962 1.00 0.00 O ATOM 0 HA2 GLY A 56 13.662 4.728 3.648 1.00 0.00 H new ATOM 0 HA3 GLY A 56 14.541 3.284 3.190 1.00 0.00 H new ATOM 834 N VAL A 57 12.211 2.370 3.951 1.00 0.00 N ATOM 835 CA VAL A 57 11.159 1.521 4.497 1.00 0.00 C ATOM 836 C VAL A 57 11.358 0.066 4.087 1.00 0.00 C ATOM 837 O VAL A 57 11.260 -0.277 2.909 1.00 0.00 O ATOM 838 CB VAL A 57 9.765 1.986 4.035 1.00 0.00 C ATOM 839 CG1 VAL A 57 8.678 1.142 4.682 1.00 0.00 C ATOM 840 CG2 VAL A 57 9.565 3.461 4.351 1.00 0.00 C ATOM 0 H VAL A 57 12.202 2.451 2.934 1.00 0.00 H new ATOM 0 HA VAL A 57 11.220 1.602 5.582 1.00 0.00 H new ATOM 0 HB VAL A 57 9.697 1.856 2.955 1.00 0.00 H new ATOM 0 HG11 VAL A 57 7.701 1.486 4.343 1.00 0.00 H new ATOM 0 HG12 VAL A 57 8.813 0.097 4.401 1.00 0.00 H new ATOM 0 HG13 VAL A 57 8.740 1.237 5.766 1.00 0.00 H new ATOM 0 HG21 VAL A 57 8.575 3.773 4.018 1.00 0.00 H new ATOM 0 HG22 VAL A 57 9.653 3.618 5.426 1.00 0.00 H new ATOM 0 HG23 VAL A 57 10.324 4.050 3.835 1.00 0.00 H new ATOM 850 N ARG A 58 11.639 -0.786 5.068 1.00 0.00 N ATOM 851 CA ARG A 58 11.853 -2.205 4.810 1.00 0.00 C ATOM 852 C ARG A 58 10.523 -2.931 4.628 1.00 0.00 C ATOM 853 O ARG A 58 9.735 -3.051 5.567 1.00 0.00 O ATOM 854 CB ARG A 58 12.641 -2.841 5.956 1.00 0.00 C ATOM 855 CG ARG A 58 12.860 -4.335 5.789 1.00 0.00 C ATOM 856 CD ARG A 58 13.704 -4.904 6.919 1.00 0.00 C ATOM 857 NE ARG A 58 15.078 -4.411 6.878 1.00 0.00 N ATOM 858 CZ ARG A 58 16.103 -5.044 7.437 1.00 0.00 C ATOM 859 NH1 ARG A 58 15.911 -6.189 8.076 1.00 0.00 N ATOM 860 NH2 ARG A 58 17.325 -4.531 7.357 1.00 0.00 N ATOM 0 H ARG A 58 11.724 -0.518 6.049 1.00 0.00 H new ATOM 0 HA ARG A 58 12.427 -2.298 3.888 1.00 0.00 H new ATOM 0 HB2 ARG A 58 13.609 -2.347 6.038 1.00 0.00 H new ATOM 0 HB3 ARG A 58 12.112 -2.662 6.892 1.00 0.00 H new ATOM 0 HG2 ARG A 58 11.897 -4.844 5.761 1.00 0.00 H new ATOM 0 HG3 ARG A 58 13.350 -4.528 4.835 1.00 0.00 H new ATOM 0 HD2 ARG A 58 13.253 -4.641 7.876 1.00 0.00 H new ATOM 0 HD3 ARG A 58 13.707 -5.992 6.856 1.00 0.00 H new ATOM 0 HE ARG A 58 15.260 -3.532 6.393 1.00 0.00 H new ATOM 0 HH11 ARG A 58 14.974 -6.587 8.140 1.00 0.00 H new ATOM 0 HH12 ARG A 58 16.700 -6.673 8.504 1.00 0.00 H new ATOM 0 HH21 ARG A 58 17.477 -3.650 6.866 1.00 0.00 H new ATOM 0 HH22 ARG A 58 18.112 -5.018 7.787 1.00 0.00 H new ATOM 874 N CYS A 59 10.279 -3.413 3.414 1.00 0.00 N ATOM 875 CA CYS A 59 9.045 -4.126 3.108 1.00 0.00 C ATOM 876 C CYS A 59 9.067 -5.532 3.702 1.00 0.00 C ATOM 877 O CYS A 59 9.954 -6.338 3.421 1.00 0.00 O ATOM 878 CB CYS A 59 8.838 -4.204 1.594 1.00 0.00 C ATOM 879 SG CYS A 59 7.197 -4.818 1.098 1.00 0.00 S ATOM 0 H CYS A 59 10.920 -3.323 2.626 1.00 0.00 H new ATOM 0 HA CYS A 59 8.217 -3.575 3.554 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.988 -3.213 1.166 1.00 0.00 H new ATOM 0 HB3 CYS A 59 9.602 -4.854 1.167 1.00 0.00 H new ATOM 0 HG CYS A 59 7.301 -5.484 -0.014 1.00 0.00 H new ATOM 884 N PRO A 60 8.068 -5.834 4.544 1.00 0.00 N ATOM 885 CA PRO A 60 7.949 -7.142 5.195 1.00 0.00 C ATOM 886 C PRO A 60 7.586 -8.249 4.211 1.00 0.00 C ATOM 887 O PRO A 60 7.407 -9.404 4.598 1.00 0.00 O ATOM 888 CB PRO A 60 6.820 -6.934 6.207 1.00 0.00 C ATOM 889 CG PRO A 60 6.007 -5.820 5.643 1.00 0.00 C ATOM 890 CD PRO A 60 6.976 -4.922 4.925 1.00 0.00 C ATOM 0 HA PRO A 60 8.890 -7.460 5.645 1.00 0.00 H new ATOM 0 HB2 PRO A 60 6.224 -7.839 6.326 1.00 0.00 H new ATOM 0 HB3 PRO A 60 7.213 -6.679 7.191 1.00 0.00 H new ATOM 0 HG2 PRO A 60 5.247 -6.199 4.960 1.00 0.00 H new ATOM 0 HG3 PRO A 60 5.485 -5.279 6.433 1.00 0.00 H new ATOM 0 HD2 PRO A 60 6.520 -4.455 4.052 1.00 0.00 H new ATOM 0 HD3 PRO A 60 7.331 -4.117 5.569 1.00 0.00 H new ATOM 898 N PHE A 61 7.479 -7.889 2.936 1.00 0.00 N ATOM 899 CA PHE A 61 7.136 -8.852 1.896 1.00 0.00 C ATOM 900 C PHE A 61 8.367 -9.227 1.076 1.00 0.00 C ATOM 901 O PHE A 61 8.717 -10.403 0.964 1.00 0.00 O ATOM 902 CB PHE A 61 6.053 -8.280 0.979 1.00 0.00 C ATOM 903 CG PHE A 61 4.806 -7.868 1.708 1.00 0.00 C ATOM 904 CD1 PHE A 61 4.177 -8.742 2.579 1.00 0.00 C ATOM 905 CD2 PHE A 61 4.263 -6.607 1.522 1.00 0.00 C ATOM 906 CE1 PHE A 61 3.029 -8.366 3.251 1.00 0.00 C ATOM 907 CE2 PHE A 61 3.116 -6.225 2.191 1.00 0.00 C ATOM 908 CZ PHE A 61 2.498 -7.106 3.057 1.00 0.00 C ATOM 0 H PHE A 61 7.625 -6.938 2.598 1.00 0.00 H new ATOM 0 HA PHE A 61 6.755 -9.752 2.379 1.00 0.00 H new ATOM 0 HB2 PHE A 61 6.456 -7.417 0.449 1.00 0.00 H new ATOM 0 HB3 PHE A 61 5.795 -9.025 0.226 1.00 0.00 H new ATOM 0 HD1 PHE A 61 4.588 -9.728 2.735 1.00 0.00 H new ATOM 0 HD2 PHE A 61 4.742 -5.914 0.846 1.00 0.00 H new ATOM 0 HE1 PHE A 61 2.548 -9.057 3.927 1.00 0.00 H new ATOM 0 HE2 PHE A 61 2.703 -5.239 2.037 1.00 0.00 H new ATOM 0 HZ PHE A 61 1.601 -6.810 3.581 1.00 0.00 H new ATOM 918 N CYS A 62 9.019 -8.221 0.503 1.00 0.00 N ATOM 919 CA CYS A 62 10.209 -8.443 -0.308 1.00 0.00 C ATOM 920 C CYS A 62 11.467 -8.012 0.442 1.00 0.00 C ATOM 921 O CYS A 62 12.557 -8.526 0.193 1.00 0.00 O ATOM 922 CB CYS A 62 10.102 -7.679 -1.629 1.00 0.00 C ATOM 923 SG CYS A 62 9.809 -5.892 -1.432 1.00 0.00 S ATOM 0 H CYS A 62 8.742 -7.243 0.586 1.00 0.00 H new ATOM 0 HA CYS A 62 10.281 -9.510 -0.519 1.00 0.00 H new ATOM 0 HB2 CYS A 62 11.021 -7.825 -2.197 1.00 0.00 H new ATOM 0 HB3 CYS A 62 9.291 -8.106 -2.219 1.00 0.00 H new ATOM 0 HG CYS A 62 8.743 -5.552 -2.093 1.00 0.00 H new ATOM 928 N SER A 63 11.305 -7.066 1.361 1.00 0.00 N ATOM 929 CA SER A 63 12.427 -6.562 2.145 1.00 0.00 C ATOM 930 C SER A 63 13.338 -5.686 1.290 1.00 0.00 C ATOM 931 O SER A 63 14.562 -5.807 1.341 1.00 0.00 O ATOM 932 CB SER A 63 13.227 -7.725 2.735 1.00 0.00 C ATOM 933 OG SER A 63 14.052 -7.288 3.801 1.00 0.00 O ATOM 0 H SER A 63 10.408 -6.633 1.581 1.00 0.00 H new ATOM 0 HA SER A 63 12.027 -5.956 2.958 1.00 0.00 H new ATOM 0 HB2 SER A 63 12.544 -8.496 3.092 1.00 0.00 H new ATOM 0 HB3 SER A 63 13.842 -8.179 1.958 1.00 0.00 H new ATOM 0 HG SER A 63 14.636 -6.566 3.488 1.00 0.00 H new ATOM 939 N LYS A 64 12.731 -4.803 0.504 1.00 0.00 N ATOM 940 CA LYS A 64 13.484 -3.905 -0.363 1.00 0.00 C ATOM 941 C LYS A 64 13.461 -2.479 0.180 1.00 0.00 C ATOM 942 O LYS A 64 12.565 -1.698 -0.142 1.00 0.00 O ATOM 943 CB LYS A 64 12.911 -3.931 -1.782 1.00 0.00 C ATOM 944 CG LYS A 64 13.451 -5.067 -2.634 1.00 0.00 C ATOM 945 CD LYS A 64 12.822 -5.073 -4.017 1.00 0.00 C ATOM 946 CE LYS A 64 13.544 -6.029 -4.954 1.00 0.00 C ATOM 947 NZ LYS A 64 13.431 -5.604 -6.376 1.00 0.00 N ATOM 0 H LYS A 64 11.719 -4.690 0.450 1.00 0.00 H new ATOM 0 HA LYS A 64 14.518 -4.249 -0.390 1.00 0.00 H new ATOM 0 HB2 LYS A 64 11.826 -4.014 -1.725 1.00 0.00 H new ATOM 0 HB3 LYS A 64 13.133 -2.983 -2.272 1.00 0.00 H new ATOM 0 HG2 LYS A 64 14.533 -4.972 -2.726 1.00 0.00 H new ATOM 0 HG3 LYS A 64 13.255 -6.019 -2.140 1.00 0.00 H new ATOM 0 HD2 LYS A 64 11.773 -5.360 -3.940 1.00 0.00 H new ATOM 0 HD3 LYS A 64 12.847 -4.066 -4.433 1.00 0.00 H new ATOM 0 HE2 LYS A 64 14.596 -6.086 -4.675 1.00 0.00 H new ATOM 0 HE3 LYS A 64 13.130 -7.031 -4.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 13.936 -6.282 -6.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 12.428 -5.574 -6.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 13.849 -4.659 -6.490 1.00 0.00 H new ATOM 961 N ILE A 65 14.450 -2.148 1.002 1.00 0.00 N ATOM 962 CA ILE A 65 14.543 -0.815 1.586 1.00 0.00 C ATOM 963 C ILE A 65 14.091 0.252 0.595 1.00 0.00 C ATOM 964 O ILE A 65 14.644 0.374 -0.499 1.00 0.00 O ATOM 965 CB ILE A 65 15.979 -0.500 2.044 1.00 0.00 C ATOM 966 CG1 ILE A 65 16.469 -1.563 3.030 1.00 0.00 C ATOM 967 CG2 ILE A 65 16.043 0.883 2.673 1.00 0.00 C ATOM 968 CD1 ILE A 65 15.671 -1.609 4.314 1.00 0.00 C ATOM 0 H ILE A 65 15.198 -2.784 1.279 1.00 0.00 H new ATOM 0 HA ILE A 65 13.883 -0.804 2.454 1.00 0.00 H new ATOM 0 HB ILE A 65 16.633 -0.512 1.172 1.00 0.00 H new ATOM 0 HG12 ILE A 65 16.426 -2.540 2.549 1.00 0.00 H new ATOM 0 HG13 ILE A 65 17.515 -1.371 3.268 1.00 0.00 H new ATOM 0 HG21 ILE A 65 17.064 1.091 2.992 1.00 0.00 H new ATOM 0 HG22 ILE A 65 15.732 1.630 1.943 1.00 0.00 H new ATOM 0 HG23 ILE A 65 15.379 0.921 3.536 1.00 0.00 H new ATOM 0 HD11 ILE A 65 16.074 -2.385 4.965 1.00 0.00 H new ATOM 0 HD12 ILE A 65 15.735 -0.644 4.817 1.00 0.00 H new ATOM 0 HD13 ILE A 65 14.628 -1.831 4.087 1.00 0.00 H new ATOM 980 N THR A 66 13.084 1.026 0.986 1.00 0.00 N ATOM 981 CA THR A 66 12.558 2.085 0.133 1.00 0.00 C ATOM 982 C THR A 66 13.141 3.440 0.516 1.00 0.00 C ATOM 983 O THR A 66 12.522 4.207 1.254 1.00 0.00 O ATOM 984 CB THR A 66 11.021 2.159 0.213 1.00 0.00 C ATOM 985 OG1 THR A 66 10.474 0.843 0.360 1.00 0.00 O ATOM 986 CG2 THR A 66 10.446 2.816 -1.033 1.00 0.00 C ATOM 0 H THR A 66 12.616 0.940 1.888 1.00 0.00 H new ATOM 0 HA THR A 66 12.850 1.843 -0.889 1.00 0.00 H new ATOM 0 HB THR A 66 10.753 2.763 1.080 1.00 0.00 H new ATOM 0 HG1 THR A 66 10.679 0.502 1.256 1.00 0.00 H new ATOM 0 HG21 THR A 66 9.360 2.857 -0.954 1.00 0.00 H new ATOM 0 HG22 THR A 66 10.842 3.827 -1.127 1.00 0.00 H new ATOM 0 HG23 THR A 66 10.724 2.235 -1.912 1.00 0.00 H new ATOM 994 N ARG A 67 14.335 3.730 0.009 1.00 0.00 N ATOM 995 CA ARG A 67 15.001 4.994 0.299 1.00 0.00 C ATOM 996 C ARG A 67 14.155 6.175 -0.168 1.00 0.00 C ATOM 997 O ARG A 67 14.358 6.703 -1.261 1.00 0.00 O ATOM 998 CB ARG A 67 16.373 5.038 -0.377 1.00 0.00 C ATOM 999 CG ARG A 67 17.401 4.124 0.270 1.00 0.00 C ATOM 1000 CD ARG A 67 17.509 2.798 -0.465 1.00 0.00 C ATOM 1001 NE ARG A 67 18.075 2.957 -1.802 1.00 0.00 N ATOM 1002 CZ ARG A 67 19.380 2.994 -2.047 1.00 0.00 C ATOM 1003 NH1 ARG A 67 20.249 2.883 -1.051 1.00 0.00 N ATOM 1004 NH2 ARG A 67 19.819 3.142 -3.290 1.00 0.00 N ATOM 0 H ARG A 67 14.861 3.107 -0.604 1.00 0.00 H new ATOM 0 HA ARG A 67 15.132 5.067 1.379 1.00 0.00 H new ATOM 0 HB2 ARG A 67 16.261 4.760 -1.425 1.00 0.00 H new ATOM 0 HB3 ARG A 67 16.746 6.062 -0.357 1.00 0.00 H new ATOM 0 HG2 ARG A 67 18.373 4.617 0.278 1.00 0.00 H new ATOM 0 HG3 ARG A 67 17.126 3.944 1.309 1.00 0.00 H new ATOM 0 HD2 ARG A 67 18.130 2.113 0.112 1.00 0.00 H new ATOM 0 HD3 ARG A 67 16.521 2.345 -0.541 1.00 0.00 H new ATOM 0 HE ARG A 67 17.433 3.044 -2.590 1.00 0.00 H new ATOM 0 HH11 ARG A 67 19.916 2.769 -0.094 1.00 0.00 H new ATOM 0 HH12 ARG A 67 21.250 2.912 -1.242 1.00 0.00 H new ATOM 0 HH21 ARG A 67 19.154 3.228 -4.059 1.00 0.00 H new ATOM 0 HH22 ARG A 67 20.821 3.170 -3.477 1.00 0.00 H new ATOM 1018 N ILE A 68 13.205 6.582 0.668 1.00 0.00 N ATOM 1019 CA ILE A 68 12.329 7.700 0.342 1.00 0.00 C ATOM 1020 C ILE A 68 12.264 8.701 1.490 1.00 0.00 C ATOM 1021 O ILE A 68 12.260 9.913 1.273 1.00 0.00 O ATOM 1022 CB ILE A 68 10.903 7.219 0.013 1.00 0.00 C ATOM 1023 CG1 ILE A 68 10.513 6.051 0.920 1.00 0.00 C ATOM 1024 CG2 ILE A 68 10.804 6.817 -1.451 1.00 0.00 C ATOM 1025 CD1 ILE A 68 9.074 6.100 1.385 1.00 0.00 C ATOM 0 H ILE A 68 13.023 6.154 1.576 1.00 0.00 H new ATOM 0 HA ILE A 68 12.752 8.187 -0.537 1.00 0.00 H new ATOM 0 HB ILE A 68 10.208 8.040 0.192 1.00 0.00 H new ATOM 0 HG12 ILE A 68 10.682 5.116 0.387 1.00 0.00 H new ATOM 0 HG13 ILE A 68 11.168 6.044 1.791 1.00 0.00 H new ATOM 0 HG21 ILE A 68 9.791 6.479 -1.668 1.00 0.00 H new ATOM 0 HG22 ILE A 68 11.044 7.674 -2.081 1.00 0.00 H new ATOM 0 HG23 ILE A 68 11.507 6.009 -1.655 1.00 0.00 H new ATOM 0 HD11 ILE A 68 8.869 5.241 2.024 1.00 0.00 H new ATOM 0 HD12 ILE A 68 8.904 7.019 1.946 1.00 0.00 H new ATOM 0 HD13 ILE A 68 8.411 6.076 0.520 1.00 0.00 H new ATOM 1037 N THR A 69 12.214 8.186 2.715 1.00 0.00 N ATOM 1038 CA THR A 69 12.150 9.034 3.898 1.00 0.00 C ATOM 1039 C THR A 69 10.988 10.015 3.809 1.00 0.00 C ATOM 1040 O THR A 69 11.067 11.134 4.317 1.00 0.00 O ATOM 1041 CB THR A 69 13.459 9.823 4.096 1.00 0.00 C ATOM 1042 OG1 THR A 69 13.364 11.098 3.452 1.00 0.00 O ATOM 1043 CG2 THR A 69 14.645 9.052 3.535 1.00 0.00 C ATOM 0 H THR A 69 12.217 7.185 2.913 1.00 0.00 H new ATOM 0 HA THR A 69 12.000 8.373 4.752 1.00 0.00 H new ATOM 0 HB THR A 69 13.613 9.968 5.165 1.00 0.00 H new ATOM 0 HG1 THR A 69 12.687 11.643 3.905 1.00 0.00 H new ATOM 0 HG21 THR A 69 15.558 9.628 3.686 1.00 0.00 H new ATOM 0 HG22 THR A 69 14.732 8.094 4.048 1.00 0.00 H new ATOM 0 HG23 THR A 69 14.496 8.881 2.469 1.00 0.00 H new ATOM 1051 N SER A 70 9.908 9.589 3.162 1.00 0.00 N ATOM 1052 CA SER A 70 8.729 10.433 3.004 1.00 0.00 C ATOM 1053 C SER A 70 7.578 9.647 2.383 1.00 0.00 C ATOM 1054 O SER A 70 7.725 9.044 1.318 1.00 0.00 O ATOM 1055 CB SER A 70 9.058 11.649 2.136 1.00 0.00 C ATOM 1056 OG SER A 70 8.307 12.781 2.538 1.00 0.00 O ATOM 0 H SER A 70 9.825 8.665 2.739 1.00 0.00 H new ATOM 0 HA SER A 70 8.422 10.774 3.993 1.00 0.00 H new ATOM 0 HB2 SER A 70 10.123 11.872 2.205 1.00 0.00 H new ATOM 0 HB3 SER A 70 8.847 11.421 1.091 1.00 0.00 H new ATOM 0 HG SER A 70 8.537 13.545 1.969 1.00 0.00 H new ATOM 1062 N LEU A 71 6.432 9.657 3.055 1.00 0.00 N ATOM 1063 CA LEU A 71 5.254 8.946 2.570 1.00 0.00 C ATOM 1064 C LEU A 71 4.941 9.330 1.128 1.00 0.00 C ATOM 1065 O LEU A 71 4.518 8.494 0.329 1.00 0.00 O ATOM 1066 CB LEU A 71 4.049 9.246 3.463 1.00 0.00 C ATOM 1067 CG LEU A 71 4.267 9.067 4.966 1.00 0.00 C ATOM 1068 CD1 LEU A 71 2.993 9.391 5.732 1.00 0.00 C ATOM 1069 CD2 LEU A 71 4.730 7.650 5.273 1.00 0.00 C ATOM 0 H LEU A 71 6.293 10.150 3.937 1.00 0.00 H new ATOM 0 HA LEU A 71 5.466 7.877 2.604 1.00 0.00 H new ATOM 0 HB2 LEU A 71 3.734 10.274 3.282 1.00 0.00 H new ATOM 0 HB3 LEU A 71 3.225 8.602 3.156 1.00 0.00 H new ATOM 0 HG LEU A 71 5.046 9.759 5.286 1.00 0.00 H new ATOM 0 HD11 LEU A 71 3.167 9.258 6.800 1.00 0.00 H new ATOM 0 HD12 LEU A 71 2.704 10.424 5.537 1.00 0.00 H new ATOM 0 HD13 LEU A 71 2.194 8.724 5.409 1.00 0.00 H new ATOM 0 HD21 LEU A 71 4.880 7.541 6.347 1.00 0.00 H new ATOM 0 HD22 LEU A 71 3.974 6.940 4.938 1.00 0.00 H new ATOM 0 HD23 LEU A 71 5.668 7.453 4.754 1.00 0.00 H new ATOM 1081 N THR A 72 5.154 10.601 0.800 1.00 0.00 N ATOM 1082 CA THR A 72 4.895 11.096 -0.546 1.00 0.00 C ATOM 1083 C THR A 72 6.022 10.713 -1.499 1.00 0.00 C ATOM 1084 O THR A 72 5.779 10.367 -2.654 1.00 0.00 O ATOM 1085 CB THR A 72 4.726 12.627 -0.559 1.00 0.00 C ATOM 1086 OG1 THR A 72 4.449 13.079 -1.889 1.00 0.00 O ATOM 1087 CG2 THR A 72 5.979 13.314 -0.035 1.00 0.00 C ATOM 0 H THR A 72 5.505 11.306 1.448 1.00 0.00 H new ATOM 0 HA THR A 72 3.967 10.632 -0.880 1.00 0.00 H new ATOM 0 HB THR A 72 3.890 12.883 0.092 1.00 0.00 H new ATOM 0 HG1 THR A 72 4.342 14.053 -1.888 1.00 0.00 H new ATOM 0 HG21 THR A 72 5.836 14.394 -0.054 1.00 0.00 H new ATOM 0 HG22 THR A 72 6.170 12.991 0.988 1.00 0.00 H new ATOM 0 HG23 THR A 72 6.829 13.049 -0.664 1.00 0.00 H new ATOM 1095 N GLN A 73 7.255 10.777 -1.006 1.00 0.00 N ATOM 1096 CA GLN A 73 8.419 10.436 -1.815 1.00 0.00 C ATOM 1097 C GLN A 73 8.159 9.181 -2.642 1.00 0.00 C ATOM 1098 O GLN A 73 8.153 9.226 -3.873 1.00 0.00 O ATOM 1099 CB GLN A 73 9.644 10.228 -0.922 1.00 0.00 C ATOM 1100 CG GLN A 73 10.431 11.502 -0.663 1.00 0.00 C ATOM 1101 CD GLN A 73 11.406 11.823 -1.779 1.00 0.00 C ATOM 1102 OE1 GLN A 73 11.346 12.894 -2.382 1.00 0.00 O ATOM 1103 NE2 GLN A 73 12.312 10.893 -2.059 1.00 0.00 N ATOM 0 H GLN A 73 7.473 11.062 -0.051 1.00 0.00 H new ATOM 0 HA GLN A 73 8.611 11.265 -2.497 1.00 0.00 H new ATOM 0 HB2 GLN A 73 9.321 9.810 0.032 1.00 0.00 H new ATOM 0 HB3 GLN A 73 10.301 9.493 -1.386 1.00 0.00 H new ATOM 0 HG2 GLN A 73 9.738 12.334 -0.541 1.00 0.00 H new ATOM 0 HG3 GLN A 73 10.978 11.402 0.275 1.00 0.00 H new ATOM 0 HE21 GLN A 73 12.325 10.019 -1.533 1.00 0.00 H new ATOM 0 HE22 GLN A 73 12.995 11.053 -2.800 1.00 0.00 H new ATOM 1112 N LEU A 74 7.945 8.062 -1.958 1.00 0.00 N ATOM 1113 CA LEU A 74 7.684 6.794 -2.630 1.00 0.00 C ATOM 1114 C LEU A 74 6.572 6.943 -3.663 1.00 0.00 C ATOM 1115 O LEU A 74 6.008 8.024 -3.833 1.00 0.00 O ATOM 1116 CB LEU A 74 7.305 5.721 -1.607 1.00 0.00 C ATOM 1117 CG LEU A 74 6.250 6.121 -0.575 1.00 0.00 C ATOM 1118 CD1 LEU A 74 4.950 6.508 -1.262 1.00 0.00 C ATOM 1119 CD2 LEU A 74 6.016 4.989 0.415 1.00 0.00 C ATOM 0 H LEU A 74 7.947 8.007 -0.939 1.00 0.00 H new ATOM 0 HA LEU A 74 8.595 6.491 -3.146 1.00 0.00 H new ATOM 0 HB2 LEU A 74 6.944 4.845 -2.146 1.00 0.00 H new ATOM 0 HB3 LEU A 74 8.208 5.419 -1.076 1.00 0.00 H new ATOM 0 HG LEU A 74 6.618 6.987 -0.025 1.00 0.00 H new ATOM 0 HD11 LEU A 74 4.212 6.789 -0.511 1.00 0.00 H new ATOM 0 HD12 LEU A 74 5.128 7.351 -1.930 1.00 0.00 H new ATOM 0 HD13 LEU A 74 4.577 5.661 -1.838 1.00 0.00 H new ATOM 0 HD21 LEU A 74 5.262 5.291 1.142 1.00 0.00 H new ATOM 0 HD22 LEU A 74 5.670 4.104 -0.119 1.00 0.00 H new ATOM 0 HD23 LEU A 74 6.948 4.760 0.932 1.00 0.00 H new ATOM 1131 N THR A 75 6.259 5.849 -4.351 1.00 0.00 N ATOM 1132 CA THR A 75 5.214 5.857 -5.366 1.00 0.00 C ATOM 1133 C THR A 75 3.837 5.664 -4.740 1.00 0.00 C ATOM 1134 O THR A 75 3.646 4.789 -3.895 1.00 0.00 O ATOM 1135 CB THR A 75 5.445 4.757 -6.420 1.00 0.00 C ATOM 1136 OG1 THR A 75 6.787 4.826 -6.913 1.00 0.00 O ATOM 1137 CG2 THR A 75 4.466 4.900 -7.575 1.00 0.00 C ATOM 0 H THR A 75 6.715 4.946 -4.223 1.00 0.00 H new ATOM 0 HA THR A 75 5.255 6.831 -5.853 1.00 0.00 H new ATOM 0 HB THR A 75 5.282 3.789 -5.945 1.00 0.00 H new ATOM 0 HG1 THR A 75 6.927 4.123 -7.581 1.00 0.00 H new ATOM 0 HG21 THR A 75 4.648 4.113 -8.306 1.00 0.00 H new ATOM 0 HG22 THR A 75 3.446 4.817 -7.200 1.00 0.00 H new ATOM 0 HG23 THR A 75 4.601 5.873 -8.048 1.00 0.00 H new ATOM 1145 N ASP A 76 2.881 6.485 -5.160 1.00 0.00 N ATOM 1146 CA ASP A 76 1.521 6.403 -4.642 1.00 0.00 C ATOM 1147 C ASP A 76 0.733 5.308 -5.353 1.00 0.00 C ATOM 1148 O ASP A 76 0.995 4.996 -6.514 1.00 0.00 O ATOM 1149 CB ASP A 76 0.809 7.747 -4.803 1.00 0.00 C ATOM 1150 CG ASP A 76 1.554 8.882 -4.127 1.00 0.00 C ATOM 1151 OD1 ASP A 76 1.940 8.720 -2.950 1.00 0.00 O ATOM 1152 OD2 ASP A 76 1.751 9.930 -4.775 1.00 0.00 O ATOM 0 H ASP A 76 3.023 7.215 -5.858 1.00 0.00 H new ATOM 0 HA ASP A 76 1.577 6.155 -3.582 1.00 0.00 H new ATOM 0 HB2 ASP A 76 0.697 7.971 -5.864 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -0.195 7.675 -4.385 1.00 0.00 H new ATOM 1157 N ASN A 77 -0.233 4.727 -4.648 1.00 0.00 N ATOM 1158 CA ASN A 77 -1.058 3.665 -5.212 1.00 0.00 C ATOM 1159 C ASN A 77 -2.523 4.088 -5.273 1.00 0.00 C ATOM 1160 O ASN A 77 -3.369 3.537 -4.567 1.00 0.00 O ATOM 1161 CB ASN A 77 -0.918 2.387 -4.382 1.00 0.00 C ATOM 1162 CG ASN A 77 -1.845 1.285 -4.858 1.00 0.00 C ATOM 1163 OD1 ASN A 77 -2.976 1.163 -4.387 1.00 0.00 O ATOM 1164 ND2 ASN A 77 -1.368 0.475 -5.796 1.00 0.00 N ATOM 0 H ASN A 77 -0.463 4.974 -3.686 1.00 0.00 H new ATOM 0 HA ASN A 77 -0.712 3.471 -6.227 1.00 0.00 H new ATOM 0 HB2 ASN A 77 0.113 2.037 -4.430 1.00 0.00 H new ATOM 0 HB3 ASN A 77 -1.130 2.611 -3.337 1.00 0.00 H new ATOM 0 HD21 ASN A 77 -1.945 -0.285 -6.155 1.00 0.00 H new ATOM 0 HD22 ASN A 77 -0.424 0.613 -6.158 1.00 0.00 H new ATOM 1171 N LEU A 78 -2.815 5.068 -6.120 1.00 0.00 N ATOM 1172 CA LEU A 78 -4.177 5.566 -6.274 1.00 0.00 C ATOM 1173 C LEU A 78 -4.999 4.636 -7.162 1.00 0.00 C ATOM 1174 O LEU A 78 -6.101 4.982 -7.590 1.00 0.00 O ATOM 1175 CB LEU A 78 -4.163 6.975 -6.868 1.00 0.00 C ATOM 1176 CG LEU A 78 -3.241 7.188 -8.070 1.00 0.00 C ATOM 1177 CD1 LEU A 78 -1.835 7.540 -7.608 1.00 0.00 C ATOM 1178 CD2 LEU A 78 -3.220 5.948 -8.952 1.00 0.00 C ATOM 0 H LEU A 78 -2.127 5.534 -6.711 1.00 0.00 H new ATOM 0 HA LEU A 78 -4.639 5.600 -5.287 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -5.180 7.232 -7.165 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -3.873 7.675 -6.084 1.00 0.00 H new ATOM 0 HG LEU A 78 -3.627 8.021 -8.658 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -1.193 7.688 -8.476 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -1.864 8.456 -7.018 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -1.439 6.728 -6.998 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -2.559 6.117 -9.802 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -2.858 5.097 -8.375 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -4.228 5.740 -9.312 1.00 0.00 H new ATOM 1190 N THR A 79 -4.457 3.453 -7.433 1.00 0.00 N ATOM 1191 CA THR A 79 -5.140 2.473 -8.268 1.00 0.00 C ATOM 1192 C THR A 79 -6.215 1.733 -7.481 1.00 0.00 C ATOM 1193 O THR A 79 -7.222 1.301 -8.040 1.00 0.00 O ATOM 1194 CB THR A 79 -4.151 1.447 -8.854 1.00 0.00 C ATOM 1195 OG1 THR A 79 -4.799 0.659 -9.858 1.00 0.00 O ATOM 1196 CG2 THR A 79 -3.604 0.539 -7.763 1.00 0.00 C ATOM 0 H THR A 79 -3.547 3.150 -7.086 1.00 0.00 H new ATOM 0 HA THR A 79 -5.606 3.025 -9.084 1.00 0.00 H new ATOM 0 HB THR A 79 -3.320 1.992 -9.302 1.00 0.00 H new ATOM 0 HG1 THR A 79 -4.163 0.011 -10.226 1.00 0.00 H new ATOM 0 HG21 THR A 79 -2.908 -0.177 -8.200 1.00 0.00 H new ATOM 0 HG22 THR A 79 -3.085 1.140 -7.016 1.00 0.00 H new ATOM 0 HG23 THR A 79 -4.426 0.003 -7.290 1.00 0.00 H new ATOM 1204 N VAL A 80 -5.994 1.590 -6.177 1.00 0.00 N ATOM 1205 CA VAL A 80 -6.945 0.903 -5.312 1.00 0.00 C ATOM 1206 C VAL A 80 -8.184 1.758 -5.069 1.00 0.00 C ATOM 1207 O VAL A 80 -9.265 1.239 -4.787 1.00 0.00 O ATOM 1208 CB VAL A 80 -6.310 0.541 -3.956 1.00 0.00 C ATOM 1209 CG1 VAL A 80 -5.251 -0.536 -4.132 1.00 0.00 C ATOM 1210 CG2 VAL A 80 -5.720 1.779 -3.298 1.00 0.00 C ATOM 0 H VAL A 80 -5.165 1.941 -5.698 1.00 0.00 H new ATOM 0 HA VAL A 80 -7.235 -0.014 -5.825 1.00 0.00 H new ATOM 0 HB VAL A 80 -7.089 0.146 -3.303 1.00 0.00 H new ATOM 0 HG11 VAL A 80 -4.814 -0.778 -3.163 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -5.708 -1.429 -4.558 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -4.471 -0.173 -4.801 1.00 0.00 H new ATOM 0 HG21 VAL A 80 -5.275 1.506 -2.341 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -4.954 2.205 -3.946 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -6.508 2.515 -3.135 1.00 0.00 H new ATOM 1220 N LEU A 81 -8.020 3.071 -5.181 1.00 0.00 N ATOM 1221 CA LEU A 81 -9.126 4.000 -4.974 1.00 0.00 C ATOM 1222 C LEU A 81 -9.883 4.244 -6.276 1.00 0.00 C ATOM 1223 O LEU A 81 -11.087 4.500 -6.268 1.00 0.00 O ATOM 1224 CB LEU A 81 -8.606 5.327 -4.417 1.00 0.00 C ATOM 1225 CG LEU A 81 -7.639 5.227 -3.237 1.00 0.00 C ATOM 1226 CD1 LEU A 81 -7.004 6.578 -2.951 1.00 0.00 C ATOM 1227 CD2 LEU A 81 -8.357 4.701 -2.003 1.00 0.00 C ATOM 0 H LEU A 81 -7.133 3.517 -5.414 1.00 0.00 H new ATOM 0 HA LEU A 81 -9.812 3.555 -4.254 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -8.109 5.867 -5.223 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -9.461 5.929 -4.110 1.00 0.00 H new ATOM 0 HG LEU A 81 -6.847 4.525 -3.499 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -6.319 6.487 -2.108 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -6.455 6.915 -3.830 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -7.782 7.302 -2.709 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -7.654 4.636 -1.173 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -9.169 5.378 -1.738 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -8.763 3.711 -2.213 1.00 0.00 H new