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= -2.38! USER MOD Set 1.2: A 77 ASN : amide:sc= -9.53! C(o=-12!,f=-14!) USER MOD Set 2.1: A 37 CYS SG : rot -173:sc= -1.42 USER MOD Set 2.2: A 39 HIS : no HD1:sc= -2.61 K(o=-7.2,f=-7.9!) USER MOD Set 2.3: A 59 CYS SG : rot 60:sc= -1.01 USER MOD Set 2.4: A 62 CYS SG : rot -125:sc= -2.14 USER MOD Set 3.1: A 18 CYS SG : rot 160:sc= -1.49 USER MOD Set 3.2: A 21 CYS SG : rot -46:sc= -0.0399 USER MOD Set 3.3: A 42 CYS SG : rot -128:sc= -0.111! USER MOD Set 3.4: A 45 CYS SG : rot 86:sc= -1.25 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot -5:sc= 0.512 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.195 X(o=-0.19,f=-0.0025) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 HIS :FLIP no HD1:sc= -4.93! C(o=-6!,f=-4.9!) USER MOD Single : A 44 GLN :FLIP amide:sc= -0.0551 F(o=-2.2!,f=-0.055) USER MOD Single : A 48 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00637) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ -175:sc= -0.89 (180deg=-0.969) USER MOD Single : A 66 THR OG1 : rot -70:sc= -1.08 USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 170:sc= -0.207 USER MOD Single : A 72 THR OG1 : rot 180:sc= 0 USER MOD Single : A 73 GLN : amide:sc= -0.134 K(o=-0.13,f=-1.4) 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 -6.665 -6.598 -4.536 1.00 0.00 N ATOM 180 CA VAL A 15 -6.040 -6.170 -3.291 1.00 0.00 C ATOM 181 C VAL A 15 -6.527 -4.785 -2.878 1.00 0.00 C ATOM 182 O VAL A 15 -5.737 -3.933 -2.471 1.00 0.00 O ATOM 183 CB VAL A 15 -4.504 -6.146 -3.413 1.00 0.00 C ATOM 184 CG1 VAL A 15 -3.973 -7.534 -3.736 1.00 0.00 C ATOM 185 CG2 VAL A 15 -4.070 -5.141 -4.469 1.00 0.00 C ATOM 0 HA VAL A 15 -6.326 -6.895 -2.529 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.085 -5.836 -2.456 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.887 -7.498 -3.818 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -4.254 -8.225 -2.941 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.397 -7.875 -4.680 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.982 -5.137 -4.542 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -4.497 -5.418 -5.433 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.419 -4.147 -4.190 1.00 0.00 H new ATOM 195 N LEU A 16 -7.833 -4.569 -2.984 1.00 0.00 N ATOM 196 CA LEU A 16 -8.428 -3.287 -2.621 1.00 0.00 C ATOM 197 C LEU A 16 -8.017 -2.876 -1.211 1.00 0.00 C ATOM 198 O LEU A 16 -7.987 -1.690 -0.884 1.00 0.00 O ATOM 199 CB LEU A 16 -9.953 -3.364 -2.718 1.00 0.00 C ATOM 200 CG LEU A 16 -10.520 -3.736 -4.088 1.00 0.00 C ATOM 201 CD1 LEU A 16 -11.965 -4.191 -3.962 1.00 0.00 C ATOM 202 CD2 LEU A 16 -10.411 -2.560 -5.048 1.00 0.00 C ATOM 0 H LEU A 16 -8.500 -5.264 -3.318 1.00 0.00 H new ATOM 0 HA LEU A 16 -8.063 -2.534 -3.320 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -10.307 -4.094 -1.990 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -10.365 -2.398 -2.427 1.00 0.00 H new ATOM 0 HG LEU A 16 -9.934 -4.563 -4.490 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -12.352 -4.452 -4.947 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -12.016 -5.063 -3.310 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -12.565 -3.385 -3.538 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -10.819 -2.843 -6.018 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -10.971 -1.713 -4.651 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -9.364 -2.280 -5.163 1.00 0.00 H new ATOM 214 N GLU A 17 -7.699 -3.864 -0.381 1.00 0.00 N ATOM 215 CA GLU A 17 -7.288 -3.604 0.994 1.00 0.00 C ATOM 216 C GLU A 17 -5.783 -3.794 1.158 1.00 0.00 C ATOM 217 O GLU A 17 -5.093 -4.208 0.225 1.00 0.00 O ATOM 218 CB GLU A 17 -8.037 -4.528 1.957 1.00 0.00 C ATOM 219 CG GLU A 17 -9.342 -3.942 2.470 1.00 0.00 C ATOM 220 CD GLU A 17 -10.532 -4.330 1.614 1.00 0.00 C ATOM 221 OE1 GLU A 17 -10.418 -4.265 0.373 1.00 0.00 O ATOM 222 OE2 GLU A 17 -11.579 -4.700 2.187 1.00 0.00 O ATOM 0 H GLU A 17 -7.718 -4.851 -0.636 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.534 -2.568 1.229 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.245 -5.472 1.454 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.392 -4.755 2.806 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.510 -4.279 3.493 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -9.261 -2.855 2.501 1.00 0.00 H new ATOM 229 N CYS A 18 -5.280 -3.489 2.349 1.00 0.00 N ATOM 230 CA CYS A 18 -3.857 -3.624 2.636 1.00 0.00 C ATOM 231 C CYS A 18 -3.480 -5.089 2.837 1.00 0.00 C ATOM 232 O CYS A 18 -4.182 -5.852 3.500 1.00 0.00 O ATOM 233 CB CYS A 18 -3.488 -2.816 3.882 1.00 0.00 C ATOM 234 SG CYS A 18 -1.733 -2.940 4.356 1.00 0.00 S ATOM 0 H CYS A 18 -5.837 -3.146 3.132 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.301 -3.237 1.782 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.733 -1.768 3.708 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.103 -3.153 4.716 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.418 -1.936 5.119 1.00 0.00 H new ATOM 239 N PRO A 19 -2.343 -5.492 2.250 1.00 0.00 N ATOM 240 CA PRO A 19 -1.845 -6.868 2.350 1.00 0.00 C ATOM 241 C PRO A 19 -1.356 -7.206 3.754 1.00 0.00 C ATOM 242 O PRO A 19 -0.874 -8.312 4.004 1.00 0.00 O ATOM 243 CB PRO A 19 -0.681 -6.897 1.356 1.00 0.00 C ATOM 244 CG PRO A 19 -0.224 -5.482 1.266 1.00 0.00 C ATOM 245 CD PRO A 19 -1.456 -4.637 1.444 1.00 0.00 C ATOM 0 HA PRO A 19 -2.624 -7.600 2.136 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.120 -7.550 1.703 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.000 -7.273 0.384 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.515 -5.261 2.036 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.249 -5.285 0.304 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.230 -3.700 1.953 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.908 -4.379 0.486 1.00 0.00 H new ATOM 253 N ILE A 20 -1.482 -6.249 4.666 1.00 0.00 N ATOM 254 CA ILE A 20 -1.054 -6.447 6.045 1.00 0.00 C ATOM 255 C ILE A 20 -2.238 -6.379 7.004 1.00 0.00 C ATOM 256 O ILE A 20 -2.615 -7.380 7.614 1.00 0.00 O ATOM 257 CB ILE A 20 -0.007 -5.399 6.466 1.00 0.00 C ATOM 258 CG1 ILE A 20 1.155 -5.380 5.471 1.00 0.00 C ATOM 259 CG2 ILE A 20 0.497 -5.689 7.872 1.00 0.00 C ATOM 260 CD1 ILE A 20 2.204 -4.337 5.787 1.00 0.00 C ATOM 0 H ILE A 20 -1.877 -5.328 4.475 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.605 -7.439 6.096 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.478 -4.416 6.466 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.625 -6.363 5.455 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.763 -5.198 4.470 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.236 -4.940 8.155 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.338 -5.657 8.572 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.955 -6.678 7.898 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.997 -4.381 5.041 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.748 -3.347 5.774 1.00 0.00 H new ATOM 0 HD13 ILE A 20 2.624 -4.531 6.774 1.00 0.00 H new ATOM 272 N CYS A 21 -2.823 -5.193 7.130 1.00 0.00 N ATOM 273 CA CYS A 21 -3.965 -4.993 8.013 1.00 0.00 C ATOM 274 C CYS A 21 -5.269 -5.352 7.306 1.00 0.00 C ATOM 275 O CYS A 21 -6.262 -5.691 7.948 1.00 0.00 O ATOM 276 CB CYS A 21 -4.017 -3.541 8.494 1.00 0.00 C ATOM 277 SG CYS A 21 -3.948 -2.310 7.153 1.00 0.00 S ATOM 0 H CYS A 21 -2.524 -4.355 6.631 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.845 -5.650 8.874 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.934 -3.391 9.064 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.186 -3.366 9.177 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.001 -2.627 6.321 1.00 0.00 H new ATOM 282 N MET A 22 -5.256 -5.276 5.979 1.00 0.00 N ATOM 283 CA MET A 22 -6.436 -5.594 5.184 1.00 0.00 C ATOM 284 C MET A 22 -7.552 -4.587 5.440 1.00 0.00 C ATOM 285 O MET A 22 -8.684 -4.964 5.744 1.00 0.00 O ATOM 286 CB MET A 22 -6.926 -7.008 5.504 1.00 0.00 C ATOM 287 CG MET A 22 -5.906 -8.090 5.190 1.00 0.00 C ATOM 288 SD MET A 22 -6.073 -8.737 3.515 1.00 0.00 S ATOM 289 CE MET A 22 -4.657 -9.830 3.432 1.00 0.00 C ATOM 0 H MET A 22 -4.441 -4.997 5.432 1.00 0.00 H new ATOM 0 HA MET A 22 -6.159 -5.542 4.131 1.00 0.00 H new ATOM 0 HB2 MET A 22 -7.188 -7.063 6.561 1.00 0.00 H new ATOM 0 HB3 MET A 22 -7.837 -7.204 4.939 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.902 -7.686 5.321 1.00 0.00 H new ATOM 0 HG3 MET A 22 -6.017 -8.907 5.903 1.00 0.00 H new ATOM 0 HE1 MET A 22 -4.622 -10.307 2.452 1.00 0.00 H new ATOM 0 HE2 MET A 22 -3.744 -9.255 3.588 1.00 0.00 H new ATOM 0 HE3 MET A 22 -4.741 -10.594 4.205 1.00 0.00 H new ATOM 299 N GLU A 23 -7.226 -3.304 5.316 1.00 0.00 N ATOM 300 CA GLU A 23 -8.202 -2.243 5.536 1.00 0.00 C ATOM 301 C GLU A 23 -8.459 -1.465 4.248 1.00 0.00 C ATOM 302 O GLU A 23 -7.529 -1.137 3.512 1.00 0.00 O ATOM 303 CB GLU A 23 -7.716 -1.292 6.631 1.00 0.00 C ATOM 304 CG GLU A 23 -8.116 -1.722 8.032 1.00 0.00 C ATOM 305 CD GLU A 23 -9.613 -1.646 8.262 1.00 0.00 C ATOM 306 OE1 GLU A 23 -10.192 -0.563 8.037 1.00 0.00 O ATOM 307 OE2 GLU A 23 -10.204 -2.669 8.665 1.00 0.00 O ATOM 0 H GLU A 23 -6.294 -2.974 5.065 1.00 0.00 H new ATOM 0 HA GLU A 23 -9.137 -2.704 5.854 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.630 -1.217 6.579 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.114 -0.296 6.438 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.777 -2.744 8.205 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.608 -1.090 8.761 1.00 0.00 H new ATOM 314 N SER A 24 -9.729 -1.175 3.983 1.00 0.00 N ATOM 315 CA SER A 24 -10.110 -0.440 2.782 1.00 0.00 C ATOM 316 C SER A 24 -9.221 0.785 2.591 1.00 0.00 C ATOM 317 O SER A 24 -9.119 1.637 3.474 1.00 0.00 O ATOM 318 CB SER A 24 -11.577 -0.012 2.865 1.00 0.00 C ATOM 319 OG SER A 24 -11.733 1.111 3.714 1.00 0.00 O ATOM 0 H SER A 24 -10.511 -1.437 4.583 1.00 0.00 H new ATOM 0 HA SER A 24 -9.979 -1.100 1.924 1.00 0.00 H new ATOM 0 HB2 SER A 24 -11.946 0.228 1.868 1.00 0.00 H new ATOM 0 HB3 SER A 24 -12.180 -0.840 3.237 1.00 0.00 H new ATOM 0 HG SER A 24 -10.875 1.323 4.137 1.00 0.00 H new ATOM 325 N PHE A 25 -8.579 0.867 1.430 1.00 0.00 N ATOM 326 CA PHE A 25 -7.698 1.987 1.121 1.00 0.00 C ATOM 327 C PHE A 25 -8.496 3.276 0.949 1.00 0.00 C ATOM 328 O PHE A 25 -9.132 3.494 -0.082 1.00 0.00 O ATOM 329 CB PHE A 25 -6.897 1.697 -0.150 1.00 0.00 C ATOM 330 CG PHE A 25 -5.748 0.754 0.067 1.00 0.00 C ATOM 331 CD1 PHE A 25 -4.849 0.963 1.101 1.00 0.00 C ATOM 332 CD2 PHE A 25 -5.567 -0.341 -0.761 1.00 0.00 C ATOM 333 CE1 PHE A 25 -3.791 0.097 1.303 1.00 0.00 C ATOM 334 CE2 PHE A 25 -4.510 -1.211 -0.564 1.00 0.00 C ATOM 335 CZ PHE A 25 -3.622 -0.991 0.470 1.00 0.00 C ATOM 0 H PHE A 25 -8.653 0.171 0.688 1.00 0.00 H new ATOM 0 HA PHE A 25 -7.009 2.116 1.956 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.564 1.277 -0.902 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.515 2.636 -0.551 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.977 1.812 1.756 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -6.260 -0.518 -1.571 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.097 0.271 2.112 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.380 -2.061 -1.218 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.796 -1.669 0.627 1.00 0.00 H new ATOM 345 N THR A 26 -8.458 4.128 1.969 1.00 0.00 N ATOM 346 CA THR A 26 -9.178 5.395 1.933 1.00 0.00 C ATOM 347 C THR A 26 -8.238 6.569 2.182 1.00 0.00 C ATOM 348 O THR A 26 -7.354 6.497 3.035 1.00 0.00 O ATOM 349 CB THR A 26 -10.310 5.428 2.978 1.00 0.00 C ATOM 350 OG1 THR A 26 -10.806 6.763 3.121 1.00 0.00 O ATOM 351 CG2 THR A 26 -9.819 4.917 4.324 1.00 0.00 C ATOM 0 H THR A 26 -7.936 3.963 2.830 1.00 0.00 H new ATOM 0 HA THR A 26 -9.611 5.484 0.936 1.00 0.00 H new ATOM 0 HB THR A 26 -11.113 4.778 2.632 1.00 0.00 H new ATOM 0 HG1 THR A 26 -11.526 6.775 3.786 1.00 0.00 H new ATOM 0 HG21 THR A 26 -10.635 4.950 5.045 1.00 0.00 H new ATOM 0 HG22 THR A 26 -9.470 3.890 4.218 1.00 0.00 H new ATOM 0 HG23 THR A 26 -9.000 5.545 4.675 1.00 0.00 H new ATOM 359 N GLU A 27 -8.436 7.649 1.433 1.00 0.00 N ATOM 360 CA GLU A 27 -7.605 8.839 1.574 1.00 0.00 C ATOM 361 C GLU A 27 -8.056 9.680 2.764 1.00 0.00 C ATOM 362 O GLU A 27 -8.150 10.903 2.672 1.00 0.00 O ATOM 363 CB GLU A 27 -7.654 9.677 0.295 1.00 0.00 C ATOM 364 CG GLU A 27 -7.124 8.951 -0.930 1.00 0.00 C ATOM 365 CD GLU A 27 -6.492 9.892 -1.937 1.00 0.00 C ATOM 366 OE1 GLU A 27 -5.361 10.359 -1.684 1.00 0.00 O ATOM 367 OE2 GLU A 27 -7.127 10.162 -2.978 1.00 0.00 O ATOM 0 H GLU A 27 -9.164 7.725 0.723 1.00 0.00 H new ATOM 0 HA GLU A 27 -6.579 8.515 1.748 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -8.684 9.981 0.109 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -7.075 10.588 0.445 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -6.388 8.210 -0.619 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -7.940 8.408 -1.408 1.00 0.00 H new ATOM 374 N GLU A 28 -8.334 9.014 3.881 1.00 0.00 N ATOM 375 CA GLU A 28 -8.776 9.700 5.089 1.00 0.00 C ATOM 376 C GLU A 28 -7.975 9.236 6.302 1.00 0.00 C ATOM 377 O GLU A 28 -7.594 10.042 7.151 1.00 0.00 O ATOM 378 CB GLU A 28 -10.268 9.454 5.324 1.00 0.00 C ATOM 379 CG GLU A 28 -10.796 10.091 6.599 1.00 0.00 C ATOM 380 CD GLU A 28 -12.256 9.766 6.852 1.00 0.00 C ATOM 381 OE1 GLU A 28 -13.125 10.498 6.335 1.00 0.00 O ATOM 382 OE2 GLU A 28 -12.528 8.779 7.567 1.00 0.00 O ATOM 0 H GLU A 28 -8.261 8.001 3.974 1.00 0.00 H new ATOM 0 HA GLU A 28 -8.608 10.768 4.952 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -10.830 9.842 4.474 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -10.449 8.380 5.362 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -10.200 9.750 7.445 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -10.674 11.172 6.538 1.00 0.00 H new ATOM 389 N GLN A 29 -7.725 7.933 6.376 1.00 0.00 N ATOM 390 CA GLN A 29 -6.971 7.362 7.486 1.00 0.00 C ATOM 391 C GLN A 29 -5.927 6.372 6.982 1.00 0.00 C ATOM 392 O GLN A 29 -4.844 6.249 7.556 1.00 0.00 O ATOM 393 CB GLN A 29 -7.916 6.669 8.469 1.00 0.00 C ATOM 394 CG GLN A 29 -7.269 6.339 9.804 1.00 0.00 C ATOM 395 CD GLN A 29 -8.090 5.364 10.625 1.00 0.00 C ATOM 396 OE1 GLN A 29 -8.455 5.649 11.766 1.00 0.00 O ATOM 397 NE2 GLN A 29 -8.385 4.205 10.048 1.00 0.00 N ATOM 0 H GLN A 29 -8.033 7.253 5.681 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.457 8.174 7.999 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -8.781 7.310 8.642 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.287 5.749 8.017 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.279 5.918 9.629 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -7.128 7.258 10.372 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -8.062 4.010 9.100 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -8.935 3.509 10.552 1.00 0.00 H new ATOM 406 N LEU A 30 -6.259 5.666 5.906 1.00 0.00 N ATOM 407 CA LEU A 30 -5.349 4.685 5.324 1.00 0.00 C ATOM 408 C LEU A 30 -5.173 4.926 3.828 1.00 0.00 C ATOM 409 O LEU A 30 -6.006 4.515 3.021 1.00 0.00 O ATOM 410 CB LEU A 30 -5.873 3.269 5.565 1.00 0.00 C ATOM 411 CG LEU A 30 -6.441 2.992 6.958 1.00 0.00 C ATOM 412 CD1 LEU A 30 -7.568 1.973 6.882 1.00 0.00 C ATOM 413 CD2 LEU A 30 -5.344 2.507 7.894 1.00 0.00 C ATOM 0 H LEU A 30 -7.151 5.755 5.419 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.378 4.794 5.808 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.650 3.060 4.830 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.061 2.566 5.379 1.00 0.00 H new ATOM 0 HG LEU A 30 -6.846 3.922 7.356 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.960 1.788 7.882 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -8.365 2.358 6.246 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.188 1.041 6.463 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.766 2.315 8.880 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.909 1.588 7.500 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.570 3.270 7.973 1.00 0.00 H new ATOM 425 N ARG A 31 -4.082 5.593 3.466 1.00 0.00 N ATOM 426 CA ARG A 31 -3.796 5.888 2.067 1.00 0.00 C ATOM 427 C ARG A 31 -2.881 4.825 1.464 1.00 0.00 C ATOM 428 O ARG A 31 -1.828 4.495 2.010 1.00 0.00 O ATOM 429 CB ARG A 31 -3.147 7.267 1.937 1.00 0.00 C ATOM 430 CG ARG A 31 -4.136 8.417 2.040 1.00 0.00 C ATOM 431 CD ARG A 31 -3.454 9.700 2.488 1.00 0.00 C ATOM 432 NE ARG A 31 -3.428 9.828 3.942 1.00 0.00 N ATOM 433 CZ ARG A 31 -3.324 10.991 4.576 1.00 0.00 C ATOM 434 NH1 ARG A 31 -3.237 12.120 3.886 1.00 0.00 N ATOM 435 NH2 ARG A 31 -3.308 11.026 5.902 1.00 0.00 N ATOM 0 H ARG A 31 -3.382 5.939 4.122 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.739 5.885 1.520 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.391 7.378 2.714 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.631 7.328 0.979 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.613 8.576 1.073 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -4.925 8.158 2.746 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.434 9.721 2.104 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.974 10.556 2.058 1.00 0.00 H new ATOM 0 HE ARG A 31 -3.493 8.978 4.502 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.250 12.097 2.866 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -3.157 13.012 4.375 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -3.376 10.160 6.436 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -3.228 11.919 6.388 1.00 0.00 H new ATOM 449 N PRO A 32 -3.292 4.277 0.311 1.00 0.00 N ATOM 450 CA PRO A 32 -2.524 3.244 -0.392 1.00 0.00 C ATOM 451 C PRO A 32 -1.236 3.790 -0.997 1.00 0.00 C ATOM 452 O PRO A 32 -1.267 4.622 -1.904 1.00 0.00 O ATOM 453 CB PRO A 32 -3.479 2.781 -1.495 1.00 0.00 C ATOM 454 CG PRO A 32 -4.379 3.945 -1.729 1.00 0.00 C ATOM 455 CD PRO A 32 -4.536 4.623 -0.396 1.00 0.00 C ATOM 0 HA PRO A 32 -2.206 2.446 0.278 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -2.936 2.511 -2.401 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.043 1.900 -1.187 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -3.952 4.626 -2.465 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -5.344 3.620 -2.117 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.650 5.702 -0.505 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -5.415 4.262 0.137 1.00 0.00 H new ATOM 463 N LYS A 33 -0.103 3.317 -0.490 1.00 0.00 N ATOM 464 CA LYS A 33 1.198 3.756 -0.981 1.00 0.00 C ATOM 465 C LYS A 33 1.943 2.606 -1.651 1.00 0.00 C ATOM 466 O LYS A 33 2.028 1.506 -1.104 1.00 0.00 O ATOM 467 CB LYS A 33 2.037 4.320 0.169 1.00 0.00 C ATOM 468 CG LYS A 33 1.281 5.300 1.049 1.00 0.00 C ATOM 469 CD LYS A 33 0.851 6.532 0.270 1.00 0.00 C ATOM 470 CE LYS A 33 1.864 7.659 0.407 1.00 0.00 C ATOM 471 NZ LYS A 33 1.531 8.569 1.537 1.00 0.00 N ATOM 0 H LYS A 33 -0.059 2.629 0.262 1.00 0.00 H new ATOM 0 HA LYS A 33 1.033 4.539 -1.721 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.397 3.495 0.784 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.915 4.817 -0.243 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.403 4.810 1.470 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.911 5.599 1.886 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.731 6.275 -0.782 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.121 6.870 0.629 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.857 7.238 0.561 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.900 8.230 -0.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.245 9.323 1.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.594 8.991 1.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.522 8.029 2.426 1.00 0.00 H new ATOM 485 N LEU A 34 2.482 2.868 -2.837 1.00 0.00 N ATOM 486 CA LEU A 34 3.222 1.854 -3.581 1.00 0.00 C ATOM 487 C LEU A 34 4.719 1.965 -3.311 1.00 0.00 C ATOM 488 O LEU A 34 5.287 3.058 -3.337 1.00 0.00 O ATOM 489 CB LEU A 34 2.951 1.995 -5.080 1.00 0.00 C ATOM 490 CG LEU A 34 3.192 0.744 -5.926 1.00 0.00 C ATOM 491 CD1 LEU A 34 2.679 -0.494 -5.206 1.00 0.00 C ATOM 492 CD2 LEU A 34 2.528 0.885 -7.288 1.00 0.00 C ATOM 0 H LEU A 34 2.421 3.773 -3.304 1.00 0.00 H new ATOM 0 HA LEU A 34 2.883 0.873 -3.247 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.915 2.306 -5.214 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.577 2.798 -5.468 1.00 0.00 H new ATOM 0 HG LEU A 34 4.266 0.632 -6.078 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.859 -1.374 -5.823 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.201 -0.604 -4.255 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.609 -0.392 -5.023 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.710 -0.014 -7.876 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.455 1.022 -7.157 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.943 1.749 -7.808 1.00 0.00 H new ATOM 504 N LEU A 35 5.354 0.827 -3.054 1.00 0.00 N ATOM 505 CA LEU A 35 6.787 0.796 -2.781 1.00 0.00 C ATOM 506 C LEU A 35 7.582 0.604 -4.069 1.00 0.00 C ATOM 507 O LEU A 35 7.039 0.178 -5.089 1.00 0.00 O ATOM 508 CB LEU A 35 7.114 -0.327 -1.795 1.00 0.00 C ATOM 509 CG LEU A 35 6.488 -0.202 -0.405 1.00 0.00 C ATOM 510 CD1 LEU A 35 6.923 -1.358 0.482 1.00 0.00 C ATOM 511 CD2 LEU A 35 6.860 1.129 0.230 1.00 0.00 C ATOM 0 H LEU A 35 4.900 -0.086 -3.029 1.00 0.00 H new ATOM 0 HA LEU A 35 7.069 1.752 -2.340 1.00 0.00 H new ATOM 0 HB2 LEU A 35 6.793 -1.272 -2.232 1.00 0.00 H new ATOM 0 HB3 LEU A 35 8.197 -0.380 -1.681 1.00 0.00 H new ATOM 0 HG LEU A 35 5.404 -0.240 -0.511 1.00 0.00 H new ATOM 0 HD11 LEU A 35 6.468 -1.252 1.467 1.00 0.00 H new ATOM 0 HD12 LEU A 35 6.605 -2.300 0.035 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.008 -1.352 0.581 1.00 0.00 H new ATOM 0 HD21 LEU A 35 6.406 1.200 1.218 1.00 0.00 H new ATOM 0 HD22 LEU A 35 7.944 1.197 0.323 1.00 0.00 H new ATOM 0 HD23 LEU A 35 6.497 1.945 -0.396 1.00 0.00 H new ATOM 523 N HIS A 36 8.873 0.919 -4.014 1.00 0.00 N ATOM 524 CA HIS A 36 9.744 0.778 -5.176 1.00 0.00 C ATOM 525 C HIS A 36 9.826 -0.679 -5.619 1.00 0.00 C ATOM 526 O HIS A 36 10.399 -0.989 -6.664 1.00 0.00 O ATOM 527 CB HIS A 36 11.143 1.307 -4.857 1.00 0.00 C ATOM 528 CG HIS A 36 11.172 2.769 -4.535 1.00 0.00 C ATOM 529 ND1 HIS A 36 10.190 3.604 -4.119 1.00 0.00 N flip ATOM 530 CD2 HIS A 36 12.312 3.538 -4.629 1.00 0.00 C flip ATOM 531 CE1 HIS A 36 10.750 4.848 -3.970 1.00 0.00 C flip ATOM 532 NE2 HIS A 36 12.032 4.782 -4.283 1.00 0.00 N flip ATOM 0 H HIS A 36 9.338 1.273 -3.178 1.00 0.00 H new ATOM 0 HA HIS A 36 9.320 1.363 -5.992 1.00 0.00 H new ATOM 0 HB2 HIS A 36 11.549 0.750 -4.013 1.00 0.00 H new ATOM 0 HB3 HIS A 36 11.797 1.118 -5.708 1.00 0.00 H new ATOM 0 HD2 HIS A 36 13.283 3.180 -4.937 1.00 0.00 H new ATOM 0 HE1 HIS A 36 10.227 5.737 -3.649 1.00 0.00 H new ATOM 0 HE2 HIS A 36 12.693 5.559 -4.261 1.00 0.00 H new ATOM 540 N CYS A 37 9.252 -1.570 -4.819 1.00 0.00 N ATOM 541 CA CYS A 37 9.261 -2.995 -5.127 1.00 0.00 C ATOM 542 C CYS A 37 8.046 -3.377 -5.968 1.00 0.00 C ATOM 543 O CYS A 37 8.167 -4.080 -6.970 1.00 0.00 O ATOM 544 CB CYS A 37 9.282 -3.817 -3.838 1.00 0.00 C ATOM 545 SG CYS A 37 7.827 -3.565 -2.770 1.00 0.00 S ATOM 0 H CYS A 37 8.774 -1.330 -3.951 1.00 0.00 H new ATOM 0 HA CYS A 37 10.161 -3.211 -5.702 1.00 0.00 H new ATOM 0 HB2 CYS A 37 9.352 -4.874 -4.095 1.00 0.00 H new ATOM 0 HB3 CYS A 37 10.181 -3.566 -3.274 1.00 0.00 H new ATOM 0 HG CYS A 37 8.008 -4.179 -1.638 1.00 0.00 H new ATOM 550 N GLY A 38 6.873 -2.909 -5.551 1.00 0.00 N ATOM 551 CA GLY A 38 5.653 -3.211 -6.275 1.00 0.00 C ATOM 552 C GLY A 38 4.475 -3.451 -5.353 1.00 0.00 C ATOM 553 O GLY A 38 3.327 -3.201 -5.721 1.00 0.00 O ATOM 0 H GLY A 38 6.747 -2.326 -4.724 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.421 -2.386 -6.949 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.811 -4.094 -6.894 1.00 0.00 H new ATOM 557 N HIS A 39 4.758 -3.940 -4.149 1.00 0.00 N ATOM 558 CA HIS A 39 3.711 -4.216 -3.171 1.00 0.00 C ATOM 559 C HIS A 39 3.035 -2.924 -2.721 1.00 0.00 C ATOM 560 O HIS A 39 3.672 -1.874 -2.635 1.00 0.00 O ATOM 561 CB HIS A 39 4.295 -4.948 -1.962 1.00 0.00 C ATOM 562 CG HIS A 39 4.701 -6.359 -2.255 1.00 0.00 C ATOM 563 ND1 HIS A 39 5.919 -6.885 -1.877 1.00 0.00 N ATOM 564 CD2 HIS A 39 4.043 -7.356 -2.892 1.00 0.00 C ATOM 565 CE1 HIS A 39 5.992 -8.144 -2.271 1.00 0.00 C ATOM 566 NE2 HIS A 39 4.867 -8.455 -2.889 1.00 0.00 N ATOM 0 H HIS A 39 5.702 -4.153 -3.828 1.00 0.00 H new ATOM 0 HA HIS A 39 2.962 -4.851 -3.644 1.00 0.00 H new ATOM 0 HB2 HIS A 39 5.162 -4.397 -1.598 1.00 0.00 H new ATOM 0 HB3 HIS A 39 3.559 -4.950 -1.158 1.00 0.00 H new ATOM 0 HD2 HIS A 39 3.054 -7.298 -3.322 1.00 0.00 H new ATOM 0 HE1 HIS A 39 6.830 -8.807 -2.114 1.00 0.00 H new ATOM 0 HE2 HIS A 39 4.646 -9.363 -3.297 1.00 0.00 H new ATOM 574 N THR A 40 1.739 -3.009 -2.435 1.00 0.00 N ATOM 575 CA THR A 40 0.976 -1.848 -1.996 1.00 0.00 C ATOM 576 C THR A 40 0.539 -1.994 -0.543 1.00 0.00 C ATOM 577 O THR A 40 -0.207 -2.912 -0.199 1.00 0.00 O ATOM 578 CB THR A 40 -0.270 -1.629 -2.875 1.00 0.00 C ATOM 579 OG1 THR A 40 0.099 -1.640 -4.259 1.00 0.00 O ATOM 580 CG2 THR A 40 -0.947 -0.310 -2.536 1.00 0.00 C ATOM 0 H THR A 40 1.196 -3.870 -2.500 1.00 0.00 H new ATOM 0 HA THR A 40 1.634 -0.984 -2.090 1.00 0.00 H new ATOM 0 HB THR A 40 -0.972 -2.440 -2.680 1.00 0.00 H new ATOM 0 HG1 THR A 40 -0.581 -2.121 -4.775 1.00 0.00 H new ATOM 0 HG21 THR A 40 -1.824 -0.178 -3.170 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.253 -0.316 -1.490 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.250 0.511 -2.705 1.00 0.00 H new ATOM 588 N ILE A 41 1.007 -1.085 0.305 1.00 0.00 N ATOM 589 CA ILE A 41 0.662 -1.113 1.721 1.00 0.00 C ATOM 590 C ILE A 41 0.075 0.220 2.171 1.00 0.00 C ATOM 591 O ILE A 41 0.396 1.271 1.615 1.00 0.00 O ATOM 592 CB ILE A 41 1.889 -1.441 2.593 1.00 0.00 C ATOM 593 CG1 ILE A 41 2.554 -2.732 2.111 1.00 0.00 C ATOM 594 CG2 ILE A 41 1.483 -1.561 4.054 1.00 0.00 C ATOM 595 CD1 ILE A 41 3.828 -3.069 2.854 1.00 0.00 C ATOM 0 H ILE A 41 1.626 -0.320 0.036 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.084 -1.897 1.848 1.00 0.00 H new ATOM 0 HB ILE A 41 2.609 -0.628 2.502 1.00 0.00 H new ATOM 0 HG12 ILE A 41 1.850 -3.557 2.221 1.00 0.00 H new ATOM 0 HG13 ILE A 41 2.776 -2.642 1.048 1.00 0.00 H new ATOM 0 HG21 ILE A 41 2.360 -1.793 4.658 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.050 -0.619 4.390 1.00 0.00 H new ATOM 0 HG23 ILE A 41 0.747 -2.357 4.163 1.00 0.00 H new ATOM 0 HD11 ILE A 41 4.245 -3.996 2.460 1.00 0.00 H new ATOM 0 HD12 ILE A 41 4.550 -2.262 2.723 1.00 0.00 H new ATOM 0 HD13 ILE A 41 3.609 -3.192 3.915 1.00 0.00 H new ATOM 607 N CYS A 42 -0.786 0.171 3.181 1.00 0.00 N ATOM 608 CA CYS A 42 -1.418 1.374 3.708 1.00 0.00 C ATOM 609 C CYS A 42 -0.414 2.221 4.485 1.00 0.00 C ATOM 610 O CYS A 42 0.463 1.691 5.168 1.00 0.00 O ATOM 611 CB CYS A 42 -2.596 1.004 4.611 1.00 0.00 C ATOM 612 SG CYS A 42 -2.109 0.277 6.209 1.00 0.00 S ATOM 0 H CYS A 42 -1.063 -0.691 3.652 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.785 1.959 2.865 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.192 1.898 4.797 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.237 0.298 4.083 1.00 0.00 H new ATOM 0 HG CYS A 42 -2.743 -0.844 6.387 1.00 0.00 H new ATOM 617 N ARG A 43 -0.549 3.538 4.376 1.00 0.00 N ATOM 618 CA ARG A 43 0.346 4.458 5.067 1.00 0.00 C ATOM 619 C ARG A 43 0.563 4.022 6.513 1.00 0.00 C ATOM 620 O ARG A 43 1.671 4.118 7.040 1.00 0.00 O ATOM 621 CB ARG A 43 -0.220 5.879 5.031 1.00 0.00 C ATOM 622 CG ARG A 43 -1.304 6.129 6.067 1.00 0.00 C ATOM 623 CD ARG A 43 -0.713 6.575 7.395 1.00 0.00 C ATOM 624 NE ARG A 43 -1.725 7.143 8.281 1.00 0.00 N ATOM 625 CZ ARG A 43 -2.084 8.422 8.261 1.00 0.00 C ATOM 626 NH1 ARG A 43 -1.516 9.260 7.405 1.00 0.00 N ATOM 627 NH2 ARG A 43 -3.013 8.865 9.099 1.00 0.00 N ATOM 0 H ARG A 43 -1.270 3.992 3.815 1.00 0.00 H new ATOM 0 HA ARG A 43 1.307 4.444 4.553 1.00 0.00 H new ATOM 0 HB2 ARG A 43 0.592 6.589 5.189 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -0.626 6.074 4.038 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.991 6.891 5.699 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.886 5.219 6.214 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -0.239 5.724 7.885 1.00 0.00 H new ATOM 0 HD3 ARG A 43 0.067 7.315 7.215 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.181 6.524 8.952 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -0.802 8.923 6.760 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -1.794 10.241 7.392 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -3.452 8.223 9.759 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -3.288 9.847 9.083 1.00 0.00 H new ATOM 641 N GLN A 44 -0.502 3.544 7.148 1.00 0.00 N ATOM 642 CA GLN A 44 -0.428 3.095 8.533 1.00 0.00 C ATOM 643 C GLN A 44 0.717 2.106 8.724 1.00 0.00 C ATOM 644 O GLN A 44 1.654 2.364 9.480 1.00 0.00 O ATOM 645 CB GLN A 44 -1.750 2.450 8.954 1.00 0.00 C ATOM 646 CG GLN A 44 -1.661 1.676 10.259 1.00 0.00 C ATOM 647 CD GLN A 44 -2.664 0.541 10.334 1.00 0.00 C ATOM 648 OE1 GLN A 44 -3.907 0.824 9.962 1.00 0.00 O flip ATOM 649 NE2 GLN A 44 -2.325 -0.577 10.723 1.00 0.00 N flip ATOM 0 H GLN A 44 -1.426 3.458 6.725 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.241 3.966 9.161 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.508 3.227 9.053 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -2.084 1.777 8.164 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -0.654 1.274 10.371 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.826 2.358 11.093 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -1.358 -0.750 10.999 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -3.011 -1.331 10.769 1.00 0.00 H new ATOM 658 N CYS A 45 0.635 0.973 8.034 1.00 0.00 N ATOM 659 CA CYS A 45 1.664 -0.056 8.128 1.00 0.00 C ATOM 660 C CYS A 45 3.024 0.496 7.711 1.00 0.00 C ATOM 661 O CYS A 45 4.036 0.245 8.368 1.00 0.00 O ATOM 662 CB CYS A 45 1.297 -1.254 7.251 1.00 0.00 C ATOM 663 SG CYS A 45 -0.024 -2.303 7.940 1.00 0.00 S ATOM 0 H CYS A 45 -0.134 0.744 7.404 1.00 0.00 H new ATOM 0 HA CYS A 45 1.726 -0.380 9.167 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.985 -0.892 6.272 1.00 0.00 H new ATOM 0 HB3 CYS A 45 2.187 -1.864 7.096 1.00 0.00 H new ATOM 0 HG CYS A 45 -1.182 -1.826 7.592 1.00 0.00 H new ATOM 668 N LEU A 46 3.041 1.249 6.617 1.00 0.00 N ATOM 669 CA LEU A 46 4.277 1.837 6.112 1.00 0.00 C ATOM 670 C LEU A 46 4.906 2.758 7.152 1.00 0.00 C ATOM 671 O LEU A 46 6.129 2.839 7.264 1.00 0.00 O ATOM 672 CB LEU A 46 4.005 2.614 4.823 1.00 0.00 C ATOM 673 CG LEU A 46 5.238 3.106 4.063 1.00 0.00 C ATOM 674 CD1 LEU A 46 5.656 2.091 3.010 1.00 0.00 C ATOM 675 CD2 LEU A 46 4.966 4.460 3.424 1.00 0.00 C ATOM 0 H LEU A 46 2.213 1.467 6.062 1.00 0.00 H new ATOM 0 HA LEU A 46 4.976 1.028 5.900 1.00 0.00 H new ATOM 0 HB2 LEU A 46 3.421 1.979 4.156 1.00 0.00 H new ATOM 0 HB3 LEU A 46 3.385 3.477 5.066 1.00 0.00 H new ATOM 0 HG LEU A 46 6.057 3.220 4.773 1.00 0.00 H new ATOM 0 HD11 LEU A 46 6.535 2.458 2.479 1.00 0.00 H new ATOM 0 HD12 LEU A 46 5.893 1.143 3.493 1.00 0.00 H new ATOM 0 HD13 LEU A 46 4.840 1.944 2.302 1.00 0.00 H new ATOM 0 HD21 LEU A 46 5.854 4.794 2.888 1.00 0.00 H new ATOM 0 HD22 LEU A 46 4.133 4.373 2.727 1.00 0.00 H new ATOM 0 HD23 LEU A 46 4.716 5.185 4.199 1.00 0.00 H new ATOM 687 N GLU A 47 4.062 3.449 7.911 1.00 0.00 N ATOM 688 CA GLU A 47 4.536 4.364 8.943 1.00 0.00 C ATOM 689 C GLU A 47 5.299 3.610 10.029 1.00 0.00 C ATOM 690 O GLU A 47 6.426 3.966 10.373 1.00 0.00 O ATOM 691 CB GLU A 47 3.361 5.122 9.563 1.00 0.00 C ATOM 692 CG GLU A 47 2.892 6.304 8.731 1.00 0.00 C ATOM 693 CD GLU A 47 3.871 7.462 8.759 1.00 0.00 C ATOM 694 OE1 GLU A 47 5.047 7.253 8.394 1.00 0.00 O ATOM 695 OE2 GLU A 47 3.462 8.576 9.147 1.00 0.00 O ATOM 0 H GLU A 47 3.047 3.393 7.831 1.00 0.00 H new ATOM 0 HA GLU A 47 5.214 5.079 8.476 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.528 4.433 9.702 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.650 5.477 10.552 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.745 5.982 7.700 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.924 6.642 9.101 1.00 0.00 H new ATOM 702 N LYS A 48 4.675 2.567 10.566 1.00 0.00 N ATOM 703 CA LYS A 48 5.293 1.761 11.613 1.00 0.00 C ATOM 704 C LYS A 48 6.702 1.336 11.211 1.00 0.00 C ATOM 705 O LYS A 48 7.593 1.227 12.056 1.00 0.00 O ATOM 706 CB LYS A 48 4.440 0.525 11.904 1.00 0.00 C ATOM 707 CG LYS A 48 3.324 0.778 12.903 1.00 0.00 C ATOM 708 CD LYS A 48 2.218 1.628 12.301 1.00 0.00 C ATOM 709 CE LYS A 48 0.972 1.621 13.173 1.00 0.00 C ATOM 710 NZ LYS A 48 0.224 2.905 13.082 1.00 0.00 N ATOM 0 H LYS A 48 3.741 2.260 10.293 1.00 0.00 H new ATOM 0 HA LYS A 48 5.359 2.370 12.515 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.006 0.165 10.971 1.00 0.00 H new ATOM 0 HB3 LYS A 48 5.083 -0.269 12.284 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.911 -0.174 13.237 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.729 1.277 13.784 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.571 2.652 12.177 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.970 1.254 11.308 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.322 0.800 12.871 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.255 1.438 14.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.636 2.848 13.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 0.824 3.682 13.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.039 3.084 12.092 1.00 0.00 H new ATOM 724 N LEU A 49 6.898 1.100 9.919 1.00 0.00 N ATOM 725 CA LEU A 49 8.200 0.688 9.405 1.00 0.00 C ATOM 726 C LEU A 49 9.117 1.893 9.217 1.00 0.00 C ATOM 727 O LEU A 49 10.228 1.930 9.746 1.00 0.00 O ATOM 728 CB LEU A 49 8.035 -0.055 8.078 1.00 0.00 C ATOM 729 CG LEU A 49 7.285 -1.385 8.143 1.00 0.00 C ATOM 730 CD1 LEU A 49 7.063 -1.941 6.745 1.00 0.00 C ATOM 731 CD2 LEU A 49 8.045 -2.385 9.002 1.00 0.00 C ATOM 0 H LEU A 49 6.172 1.187 9.208 1.00 0.00 H new ATOM 0 HA LEU A 49 8.656 0.018 10.134 1.00 0.00 H new ATOM 0 HB2 LEU A 49 7.513 0.600 7.380 1.00 0.00 H new ATOM 0 HB3 LEU A 49 9.026 -0.239 7.662 1.00 0.00 H new ATOM 0 HG LEU A 49 6.312 -1.209 8.601 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.528 -2.888 6.811 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.476 -1.232 6.161 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.026 -2.102 6.260 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.496 -3.326 9.037 1.00 0.00 H new ATOM 0 HD22 LEU A 49 9.032 -2.557 8.573 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.152 -1.990 10.012 1.00 0.00 H new ATOM 743 N LEU A 50 8.643 2.877 8.460 1.00 0.00 N ATOM 744 CA LEU A 50 9.419 4.085 8.203 1.00 0.00 C ATOM 745 C LEU A 50 9.940 4.685 9.505 1.00 0.00 C ATOM 746 O LEU A 50 11.116 5.030 9.614 1.00 0.00 O ATOM 747 CB LEU A 50 8.565 5.114 7.460 1.00 0.00 C ATOM 748 CG LEU A 50 9.311 6.028 6.487 1.00 0.00 C ATOM 749 CD1 LEU A 50 8.374 6.528 5.398 1.00 0.00 C ATOM 750 CD2 LEU A 50 9.940 7.198 7.230 1.00 0.00 C ATOM 0 H LEU A 50 7.726 2.862 8.014 1.00 0.00 H new ATOM 0 HA LEU A 50 10.273 3.814 7.582 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.791 4.583 6.907 1.00 0.00 H new ATOM 0 HB3 LEU A 50 8.059 5.737 8.197 1.00 0.00 H new ATOM 0 HG LEU A 50 10.107 5.452 6.016 1.00 0.00 H new ATOM 0 HD11 LEU A 50 8.923 7.177 4.715 1.00 0.00 H new ATOM 0 HD12 LEU A 50 7.971 5.679 4.846 1.00 0.00 H new ATOM 0 HD13 LEU A 50 7.555 7.087 5.851 1.00 0.00 H new ATOM 0 HD21 LEU A 50 10.467 7.838 6.522 1.00 0.00 H new ATOM 0 HD22 LEU A 50 9.160 7.774 7.729 1.00 0.00 H new ATOM 0 HD23 LEU A 50 10.644 6.822 7.972 1.00 0.00 H new ATOM 762 N ALA A 51 9.057 4.805 10.491 1.00 0.00 N ATOM 763 CA ALA A 51 9.429 5.359 11.786 1.00 0.00 C ATOM 764 C ALA A 51 10.595 4.590 12.398 1.00 0.00 C ATOM 765 O ALA A 51 11.699 5.119 12.529 1.00 0.00 O ATOM 766 CB ALA A 51 8.234 5.347 12.728 1.00 0.00 C ATOM 0 H ALA A 51 8.079 4.526 10.417 1.00 0.00 H new ATOM 0 HA ALA A 51 9.748 6.390 11.634 1.00 0.00 H new ATOM 0 HB1 ALA A 51 8.526 5.764 13.692 1.00 0.00 H new ATOM 0 HB2 ALA A 51 7.429 5.947 12.303 1.00 0.00 H new ATOM 0 HB3 ALA A 51 7.889 4.322 12.865 1.00 0.00 H new ATOM 827 N GLY A 56 14.859 4.632 5.163 1.00 0.00 N ATOM 828 CA GLY A 56 14.155 3.781 4.222 1.00 0.00 C ATOM 829 C GLY A 56 13.089 2.935 4.891 1.00 0.00 C ATOM 830 O GLY A 56 12.996 2.897 6.117 1.00 0.00 O ATOM 0 HA2 GLY A 56 13.694 4.400 3.452 1.00 0.00 H new ATOM 0 HA3 GLY A 56 14.870 3.129 3.721 1.00 0.00 H new ATOM 834 N VAL A 57 12.282 2.256 4.082 1.00 0.00 N ATOM 835 CA VAL A 57 11.217 1.407 4.603 1.00 0.00 C ATOM 836 C VAL A 57 11.353 -0.023 4.091 1.00 0.00 C ATOM 837 O VAL A 57 11.037 -0.313 2.937 1.00 0.00 O ATOM 838 CB VAL A 57 9.828 1.948 4.216 1.00 0.00 C ATOM 839 CG1 VAL A 57 8.733 1.016 4.714 1.00 0.00 C ATOM 840 CG2 VAL A 57 9.633 3.354 4.764 1.00 0.00 C ATOM 0 H VAL A 57 12.345 2.277 3.064 1.00 0.00 H new ATOM 0 HA VAL A 57 11.312 1.412 5.689 1.00 0.00 H new ATOM 0 HB VAL A 57 9.765 1.994 3.129 1.00 0.00 H new ATOM 0 HG11 VAL A 57 7.759 1.415 4.431 1.00 0.00 H new ATOM 0 HG12 VAL A 57 8.864 0.030 4.269 1.00 0.00 H new ATOM 0 HG13 VAL A 57 8.790 0.935 5.799 1.00 0.00 H new ATOM 0 HG21 VAL A 57 8.646 3.721 4.481 1.00 0.00 H new ATOM 0 HG22 VAL A 57 9.716 3.336 5.851 1.00 0.00 H new ATOM 0 HG23 VAL A 57 10.397 4.014 4.353 1.00 0.00 H new ATOM 850 N ARG A 58 11.826 -0.913 4.957 1.00 0.00 N ATOM 851 CA ARG A 58 12.006 -2.313 4.593 1.00 0.00 C ATOM 852 C ARG A 58 10.658 -3.013 4.443 1.00 0.00 C ATOM 853 O ARG A 58 9.922 -3.182 5.416 1.00 0.00 O ATOM 854 CB ARG A 58 12.851 -3.032 5.645 1.00 0.00 C ATOM 855 CG ARG A 58 13.032 -4.516 5.372 1.00 0.00 C ATOM 856 CD ARG A 58 13.869 -5.184 6.452 1.00 0.00 C ATOM 857 NE ARG A 58 13.306 -4.980 7.784 1.00 0.00 N ATOM 858 CZ ARG A 58 13.583 -3.927 8.546 1.00 0.00 C ATOM 859 NH1 ARG A 58 14.410 -2.988 8.108 1.00 0.00 N ATOM 860 NH2 ARG A 58 13.031 -3.813 9.747 1.00 0.00 N ATOM 0 H ARG A 58 12.092 -0.689 5.916 1.00 0.00 H new ATOM 0 HA ARG A 58 12.524 -2.349 3.635 1.00 0.00 H new ATOM 0 HB2 ARG A 58 13.832 -2.559 5.696 1.00 0.00 H new ATOM 0 HB3 ARG A 58 12.384 -2.905 6.622 1.00 0.00 H new ATOM 0 HG2 ARG A 58 12.056 -4.998 5.316 1.00 0.00 H new ATOM 0 HG3 ARG A 58 13.511 -4.653 4.402 1.00 0.00 H new ATOM 0 HD2 ARG A 58 13.939 -6.252 6.248 1.00 0.00 H new ATOM 0 HD3 ARG A 58 14.884 -4.787 6.422 1.00 0.00 H new ATOM 0 HE ARG A 58 12.665 -5.684 8.149 1.00 0.00 H new ATOM 0 HH11 ARG A 58 14.835 -3.073 7.185 1.00 0.00 H new ATOM 0 HH12 ARG A 58 14.621 -2.181 8.694 1.00 0.00 H new ATOM 0 HH21 ARG A 58 12.394 -4.534 10.086 1.00 0.00 H new ATOM 0 HH22 ARG A 58 13.244 -3.005 10.331 1.00 0.00 H new ATOM 874 N CYS A 59 10.340 -3.417 3.217 1.00 0.00 N ATOM 875 CA CYS A 59 9.081 -4.098 2.939 1.00 0.00 C ATOM 876 C CYS A 59 9.059 -5.483 3.578 1.00 0.00 C ATOM 877 O CYS A 59 9.939 -6.313 3.352 1.00 0.00 O ATOM 878 CB CYS A 59 8.866 -4.217 1.429 1.00 0.00 C ATOM 879 SG CYS A 59 7.191 -4.756 0.957 1.00 0.00 S ATOM 0 H CYS A 59 10.937 -3.284 2.401 1.00 0.00 H new ATOM 0 HA CYS A 59 8.273 -3.506 3.369 1.00 0.00 H new ATOM 0 HB2 CYS A 59 9.069 -3.251 0.967 1.00 0.00 H new ATOM 0 HB3 CYS A 59 9.591 -4.923 1.024 1.00 0.00 H new ATOM 0 HG CYS A 59 6.318 -3.902 1.403 1.00 0.00 H new ATOM 884 N PRO A 60 8.027 -5.740 4.396 1.00 0.00 N ATOM 885 CA PRO A 60 7.864 -7.024 5.084 1.00 0.00 C ATOM 886 C PRO A 60 7.512 -8.155 4.125 1.00 0.00 C ATOM 887 O PRO A 60 7.247 -9.281 4.547 1.00 0.00 O ATOM 888 CB PRO A 60 6.706 -6.763 6.051 1.00 0.00 C ATOM 889 CG PRO A 60 5.932 -5.654 5.426 1.00 0.00 C ATOM 890 CD PRO A 60 6.941 -4.797 4.711 1.00 0.00 C ATOM 0 HA PRO A 60 8.784 -7.343 5.574 1.00 0.00 H new ATOM 0 HB2 PRO A 60 6.089 -7.653 6.179 1.00 0.00 H new ATOM 0 HB3 PRO A 60 7.071 -6.483 7.039 1.00 0.00 H new ATOM 0 HG2 PRO A 60 5.187 -6.041 4.731 1.00 0.00 H new ATOM 0 HG3 PRO A 60 5.396 -5.079 6.181 1.00 0.00 H new ATOM 0 HD2 PRO A 60 6.522 -4.351 3.809 1.00 0.00 H new ATOM 0 HD3 PRO A 60 7.290 -3.978 5.340 1.00 0.00 H new ATOM 898 N PHE A 61 7.511 -7.850 2.831 1.00 0.00 N ATOM 899 CA PHE A 61 7.190 -8.841 1.812 1.00 0.00 C ATOM 900 C PHE A 61 8.433 -9.217 1.009 1.00 0.00 C ATOM 901 O PHE A 61 8.823 -10.384 0.957 1.00 0.00 O ATOM 902 CB PHE A 61 6.106 -8.308 0.874 1.00 0.00 C ATOM 903 CG PHE A 61 4.814 -7.988 1.571 1.00 0.00 C ATOM 904 CD1 PHE A 61 4.210 -8.920 2.399 1.00 0.00 C ATOM 905 CD2 PHE A 61 4.205 -6.756 1.399 1.00 0.00 C ATOM 906 CE1 PHE A 61 3.021 -8.629 3.041 1.00 0.00 C ATOM 907 CE2 PHE A 61 3.017 -6.458 2.038 1.00 0.00 C ATOM 908 CZ PHE A 61 2.424 -7.396 2.862 1.00 0.00 C ATOM 0 H PHE A 61 7.729 -6.924 2.464 1.00 0.00 H new ATOM 0 HA PHE A 61 6.818 -9.734 2.314 1.00 0.00 H new ATOM 0 HB2 PHE A 61 6.475 -7.410 0.379 1.00 0.00 H new ATOM 0 HB3 PHE A 61 5.916 -9.046 0.095 1.00 0.00 H new ATOM 0 HD1 PHE A 61 4.673 -9.885 2.545 1.00 0.00 H new ATOM 0 HD2 PHE A 61 4.665 -6.019 0.757 1.00 0.00 H new ATOM 0 HE1 PHE A 61 2.559 -9.365 3.682 1.00 0.00 H new ATOM 0 HE2 PHE A 61 2.552 -5.494 1.894 1.00 0.00 H new ATOM 0 HZ PHE A 61 1.496 -7.166 3.365 1.00 0.00 H new ATOM 918 N CYS A 62 9.050 -8.220 0.385 1.00 0.00 N ATOM 919 CA CYS A 62 10.248 -8.443 -0.416 1.00 0.00 C ATOM 920 C CYS A 62 11.496 -7.986 0.333 1.00 0.00 C ATOM 921 O CYS A 62 12.619 -8.300 -0.062 1.00 0.00 O ATOM 922 CB CYS A 62 10.140 -7.702 -1.750 1.00 0.00 C ATOM 923 SG CYS A 62 9.797 -5.921 -1.585 1.00 0.00 S ATOM 0 H CYS A 62 8.740 -7.249 0.418 1.00 0.00 H new ATOM 0 HA CYS A 62 10.333 -9.513 -0.608 1.00 0.00 H new ATOM 0 HB2 CYS A 62 11.071 -7.832 -2.302 1.00 0.00 H new ATOM 0 HB3 CYS A 62 9.350 -8.160 -2.345 1.00 0.00 H new ATOM 0 HG CYS A 62 8.739 -5.617 -2.276 1.00 0.00 H new ATOM 928 N SER A 63 11.291 -7.243 1.416 1.00 0.00 N ATOM 929 CA SER A 63 12.400 -6.739 2.218 1.00 0.00 C ATOM 930 C SER A 63 13.330 -5.872 1.376 1.00 0.00 C ATOM 931 O SER A 63 14.553 -5.994 1.454 1.00 0.00 O ATOM 932 CB SER A 63 13.183 -7.902 2.831 1.00 0.00 C ATOM 933 OG SER A 63 12.578 -8.348 4.032 1.00 0.00 O ATOM 0 H SER A 63 10.368 -6.977 1.758 1.00 0.00 H new ATOM 0 HA SER A 63 11.988 -6.126 3.019 1.00 0.00 H new ATOM 0 HB2 SER A 63 13.234 -8.725 2.119 1.00 0.00 H new ATOM 0 HB3 SER A 63 14.208 -7.589 3.031 1.00 0.00 H new ATOM 0 HG SER A 63 13.096 -9.092 4.403 1.00 0.00 H new ATOM 939 N LYS A 64 12.742 -4.995 0.569 1.00 0.00 N ATOM 940 CA LYS A 64 13.516 -4.105 -0.288 1.00 0.00 C ATOM 941 C LYS A 64 13.337 -2.650 0.136 1.00 0.00 C ATOM 942 O LYS A 64 12.278 -2.059 -0.076 1.00 0.00 O ATOM 943 CB LYS A 64 13.095 -4.277 -1.749 1.00 0.00 C ATOM 944 CG LYS A 64 13.432 -5.642 -2.322 1.00 0.00 C ATOM 945 CD LYS A 64 12.814 -5.839 -3.696 1.00 0.00 C ATOM 946 CE LYS A 64 13.401 -7.051 -4.404 1.00 0.00 C ATOM 947 NZ LYS A 64 12.843 -8.326 -3.875 1.00 0.00 N ATOM 0 H LYS A 64 11.731 -4.882 0.491 1.00 0.00 H new ATOM 0 HA LYS A 64 14.569 -4.368 -0.186 1.00 0.00 H new ATOM 0 HB2 LYS A 64 12.020 -4.113 -1.830 1.00 0.00 H new ATOM 0 HB3 LYS A 64 13.581 -3.509 -2.351 1.00 0.00 H new ATOM 0 HG2 LYS A 64 14.514 -5.752 -2.390 1.00 0.00 H new ATOM 0 HG3 LYS A 64 13.075 -6.419 -1.647 1.00 0.00 H new ATOM 0 HD2 LYS A 64 11.735 -5.962 -3.597 1.00 0.00 H new ATOM 0 HD3 LYS A 64 12.979 -4.948 -4.301 1.00 0.00 H new ATOM 0 HE2 LYS A 64 13.198 -6.981 -5.473 1.00 0.00 H new ATOM 0 HE3 LYS A 64 14.484 -7.052 -4.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 13.328 -9.130 -4.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 12.984 -8.366 -2.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 11.826 -8.374 -4.087 1.00 0.00 H new ATOM 961 N ILE A 65 14.379 -2.080 0.732 1.00 0.00 N ATOM 962 CA ILE A 65 14.336 -0.695 1.182 1.00 0.00 C ATOM 963 C ILE A 65 13.834 0.227 0.077 1.00 0.00 C ATOM 964 O ILE A 65 14.274 0.139 -1.070 1.00 0.00 O ATOM 965 CB ILE A 65 15.723 -0.211 1.648 1.00 0.00 C ATOM 966 CG1 ILE A 65 16.325 -1.205 2.643 1.00 0.00 C ATOM 967 CG2 ILE A 65 15.620 1.173 2.269 1.00 0.00 C ATOM 968 CD1 ILE A 65 15.426 -1.498 3.824 1.00 0.00 C ATOM 0 H ILE A 65 15.263 -2.556 0.914 1.00 0.00 H new ATOM 0 HA ILE A 65 13.645 -0.659 2.024 1.00 0.00 H new ATOM 0 HB ILE A 65 16.381 -0.150 0.781 1.00 0.00 H new ATOM 0 HG12 ILE A 65 16.545 -2.138 2.124 1.00 0.00 H new ATOM 0 HG13 ILE A 65 17.274 -0.812 3.008 1.00 0.00 H new ATOM 0 HG21 ILE A 65 16.608 1.501 2.593 1.00 0.00 H new ATOM 0 HG22 ILE A 65 15.229 1.874 1.532 1.00 0.00 H new ATOM 0 HG23 ILE A 65 14.950 1.137 3.128 1.00 0.00 H new ATOM 0 HD11 ILE A 65 15.917 -2.210 4.487 1.00 0.00 H new ATOM 0 HD12 ILE A 65 15.226 -0.574 4.367 1.00 0.00 H new ATOM 0 HD13 ILE A 65 14.486 -1.921 3.470 1.00 0.00 H new ATOM 980 N THR A 66 12.909 1.115 0.428 1.00 0.00 N ATOM 981 CA THR A 66 12.346 2.055 -0.533 1.00 0.00 C ATOM 982 C THR A 66 13.244 3.276 -0.698 1.00 0.00 C ATOM 983 O THR A 66 13.260 3.907 -1.755 1.00 0.00 O ATOM 984 CB THR A 66 10.940 2.519 -0.108 1.00 0.00 C ATOM 985 OG1 THR A 66 10.148 1.391 0.280 1.00 0.00 O ATOM 986 CG2 THR A 66 10.250 3.263 -1.242 1.00 0.00 C ATOM 0 H THR A 66 12.534 1.203 1.372 1.00 0.00 H new ATOM 0 HA THR A 66 12.274 1.529 -1.485 1.00 0.00 H new ATOM 0 HB THR A 66 11.046 3.197 0.739 1.00 0.00 H new ATOM 0 HG1 THR A 66 9.933 0.855 -0.511 1.00 0.00 H new ATOM 0 HG21 THR A 66 9.259 3.581 -0.919 1.00 0.00 H new ATOM 0 HG22 THR A 66 10.840 4.138 -1.516 1.00 0.00 H new ATOM 0 HG23 THR A 66 10.156 2.604 -2.105 1.00 0.00 H new ATOM 994 N ARG A 67 13.990 3.603 0.352 1.00 0.00 N ATOM 995 CA ARG A 67 14.890 4.749 0.322 1.00 0.00 C ATOM 996 C ARG A 67 14.110 6.048 0.138 1.00 0.00 C ATOM 997 O ARG A 67 14.394 6.830 -0.770 1.00 0.00 O ATOM 998 CB ARG A 67 15.913 4.592 -0.804 1.00 0.00 C ATOM 999 CG ARG A 67 16.994 3.566 -0.505 1.00 0.00 C ATOM 1000 CD ARG A 67 16.639 2.201 -1.075 1.00 0.00 C ATOM 1001 NE ARG A 67 17.821 1.370 -1.283 1.00 0.00 N ATOM 1002 CZ ARG A 67 18.667 1.534 -2.293 1.00 0.00 C ATOM 1003 NH1 ARG A 67 18.462 2.495 -3.184 1.00 0.00 N ATOM 1004 NH2 ARG A 67 19.721 0.738 -2.415 1.00 0.00 N ATOM 0 H ARG A 67 13.989 3.090 1.234 1.00 0.00 H new ATOM 0 HA ARG A 67 15.415 4.792 1.276 1.00 0.00 H new ATOM 0 HB2 ARG A 67 15.394 4.304 -1.718 1.00 0.00 H new ATOM 0 HB3 ARG A 67 16.382 5.557 -0.994 1.00 0.00 H new ATOM 0 HG2 ARG A 67 17.942 3.902 -0.925 1.00 0.00 H new ATOM 0 HG3 ARG A 67 17.134 3.486 0.573 1.00 0.00 H new ATOM 0 HD2 ARG A 67 15.953 1.693 -0.397 1.00 0.00 H new ATOM 0 HD3 ARG A 67 16.115 2.329 -2.022 1.00 0.00 H new ATOM 0 HE ARG A 67 18.007 0.622 -0.615 1.00 0.00 H new ATOM 0 HH11 ARG A 67 17.653 3.110 -3.094 1.00 0.00 H new ATOM 0 HH12 ARG A 67 19.113 2.619 -3.959 1.00 0.00 H new ATOM 0 HH21 ARG A 67 19.883 -0.002 -1.732 1.00 0.00 H new ATOM 0 HH22 ARG A 67 20.370 0.866 -3.192 1.00 0.00 H new ATOM 1018 N ILE A 68 13.127 6.270 1.004 1.00 0.00 N ATOM 1019 CA ILE A 68 12.308 7.473 0.937 1.00 0.00 C ATOM 1020 C ILE A 68 12.200 8.142 2.303 1.00 0.00 C ATOM 1021 O ILE A 68 11.866 7.498 3.298 1.00 0.00 O ATOM 1022 CB ILE A 68 10.892 7.162 0.417 1.00 0.00 C ATOM 1023 CG1 ILE A 68 10.372 5.862 1.035 1.00 0.00 C ATOM 1024 CG2 ILE A 68 10.894 7.069 -1.102 1.00 0.00 C ATOM 1025 CD1 ILE A 68 8.910 5.918 1.419 1.00 0.00 C ATOM 0 H ILE A 68 12.879 5.632 1.760 1.00 0.00 H new ATOM 0 HA ILE A 68 12.801 8.152 0.241 1.00 0.00 H new ATOM 0 HB ILE A 68 10.227 7.974 0.711 1.00 0.00 H new ATOM 0 HG12 ILE A 68 10.522 5.047 0.327 1.00 0.00 H new ATOM 0 HG13 ILE A 68 10.963 5.628 1.920 1.00 0.00 H new ATOM 0 HG21 ILE A 68 9.886 6.849 -1.454 1.00 0.00 H new ATOM 0 HG22 ILE A 68 11.227 8.017 -1.524 1.00 0.00 H new ATOM 0 HG23 ILE A 68 11.570 6.274 -1.417 1.00 0.00 H new ATOM 0 HD11 ILE A 68 8.610 4.963 1.850 1.00 0.00 H new ATOM 0 HD12 ILE A 68 8.756 6.711 2.151 1.00 0.00 H new ATOM 0 HD13 ILE A 68 8.309 6.121 0.533 1.00 0.00 H new ATOM 1037 N THR A 69 12.483 9.440 2.345 1.00 0.00 N ATOM 1038 CA THR A 69 12.418 10.198 3.588 1.00 0.00 C ATOM 1039 C THR A 69 10.980 10.571 3.929 1.00 0.00 C ATOM 1040 O THR A 69 10.623 10.701 5.100 1.00 0.00 O ATOM 1041 CB THR A 69 13.264 11.482 3.509 1.00 0.00 C ATOM 1042 OG1 THR A 69 13.236 12.165 4.767 1.00 0.00 O ATOM 1043 CG2 THR A 69 12.749 12.404 2.414 1.00 0.00 C ATOM 0 H THR A 69 12.760 9.989 1.531 1.00 0.00 H new ATOM 0 HA THR A 69 12.820 9.555 4.371 1.00 0.00 H new ATOM 0 HB THR A 69 14.290 11.200 3.271 1.00 0.00 H new ATOM 0 HG1 THR A 69 13.778 12.980 4.709 1.00 0.00 H new ATOM 0 HG21 THR A 69 13.363 13.304 2.378 1.00 0.00 H new ATOM 0 HG22 THR A 69 12.799 11.892 1.453 1.00 0.00 H new ATOM 0 HG23 THR A 69 11.715 12.678 2.625 1.00 0.00 H new ATOM 1051 N SER A 70 10.157 10.742 2.899 1.00 0.00 N ATOM 1052 CA SER A 70 8.757 11.103 3.091 1.00 0.00 C ATOM 1053 C SER A 70 7.837 9.977 2.628 1.00 0.00 C ATOM 1054 O SER A 70 8.211 9.161 1.785 1.00 0.00 O ATOM 1055 CB SER A 70 8.432 12.389 2.328 1.00 0.00 C ATOM 1056 OG SER A 70 7.184 12.922 2.736 1.00 0.00 O ATOM 0 H SER A 70 10.435 10.636 1.923 1.00 0.00 H new ATOM 0 HA SER A 70 8.592 11.268 4.156 1.00 0.00 H new ATOM 0 HB2 SER A 70 9.218 13.125 2.497 1.00 0.00 H new ATOM 0 HB3 SER A 70 8.412 12.185 1.257 1.00 0.00 H new ATOM 0 HG SER A 70 7.072 13.819 2.358 1.00 0.00 H new ATOM 1062 N LEU A 71 6.632 9.940 3.185 1.00 0.00 N ATOM 1063 CA LEU A 71 5.656 8.915 2.830 1.00 0.00 C ATOM 1064 C LEU A 71 5.166 9.103 1.398 1.00 0.00 C ATOM 1065 O LEU A 71 4.834 8.136 0.712 1.00 0.00 O ATOM 1066 CB LEU A 71 4.471 8.955 3.797 1.00 0.00 C ATOM 1067 CG LEU A 71 4.801 8.723 5.272 1.00 0.00 C ATOM 1068 CD1 LEU A 71 3.627 9.127 6.151 1.00 0.00 C ATOM 1069 CD2 LEU A 71 5.174 7.268 5.513 1.00 0.00 C ATOM 0 H LEU A 71 6.307 10.608 3.884 1.00 0.00 H new ATOM 0 HA LEU A 71 6.143 7.943 2.903 1.00 0.00 H new ATOM 0 HB2 LEU A 71 3.983 9.925 3.703 1.00 0.00 H new ATOM 0 HB3 LEU A 71 3.747 8.202 3.484 1.00 0.00 H new ATOM 0 HG LEU A 71 5.657 9.345 5.535 1.00 0.00 H new ATOM 0 HD11 LEU A 71 3.880 8.955 7.197 1.00 0.00 H new ATOM 0 HD12 LEU A 71 3.406 10.184 6.000 1.00 0.00 H new ATOM 0 HD13 LEU A 71 2.753 8.532 5.886 1.00 0.00 H new ATOM 0 HD21 LEU A 71 5.406 7.122 6.568 1.00 0.00 H new ATOM 0 HD22 LEU A 71 4.338 6.627 5.233 1.00 0.00 H new ATOM 0 HD23 LEU A 71 6.046 7.011 4.911 1.00 0.00 H new ATOM 1081 N THR A 72 5.123 10.355 0.952 1.00 0.00 N ATOM 1082 CA THR A 72 4.674 10.669 -0.399 1.00 0.00 C ATOM 1083 C THR A 72 5.791 10.456 -1.413 1.00 0.00 C ATOM 1084 O THR A 72 5.533 10.221 -2.594 1.00 0.00 O ATOM 1085 CB THR A 72 4.175 12.123 -0.500 1.00 0.00 C ATOM 1086 OG1 THR A 72 3.747 12.402 -1.838 1.00 0.00 O ATOM 1087 CG2 THR A 72 5.268 13.100 -0.097 1.00 0.00 C ATOM 0 H THR A 72 5.393 11.167 1.506 1.00 0.00 H new ATOM 0 HA THR A 72 3.850 9.992 -0.624 1.00 0.00 H new ATOM 0 HB THR A 72 3.334 12.243 0.183 1.00 0.00 H new ATOM 0 HG1 THR A 72 3.430 13.328 -1.894 1.00 0.00 H new ATOM 0 HG21 THR A 72 4.892 14.120 -0.177 1.00 0.00 H new ATOM 0 HG22 THR A 72 5.570 12.904 0.932 1.00 0.00 H new ATOM 0 HG23 THR A 72 6.127 12.978 -0.757 1.00 0.00 H new ATOM 1095 N GLN A 73 7.033 10.539 -0.946 1.00 0.00 N ATOM 1096 CA GLN A 73 8.189 10.355 -1.814 1.00 0.00 C ATOM 1097 C GLN A 73 8.048 9.085 -2.648 1.00 0.00 C ATOM 1098 O GLN A 73 8.127 9.125 -3.877 1.00 0.00 O ATOM 1099 CB GLN A 73 9.473 10.293 -0.984 1.00 0.00 C ATOM 1100 CG GLN A 73 10.132 11.647 -0.781 1.00 0.00 C ATOM 1101 CD GLN A 73 10.844 12.142 -2.024 1.00 0.00 C ATOM 1102 OE1 GLN A 73 10.211 12.591 -2.980 1.00 0.00 O ATOM 1103 NE2 GLN A 73 12.170 12.061 -2.019 1.00 0.00 N ATOM 0 H GLN A 73 7.264 10.732 0.029 1.00 0.00 H new ATOM 0 HA GLN A 73 8.242 11.208 -2.490 1.00 0.00 H new ATOM 0 HB2 GLN A 73 9.246 9.859 -0.010 1.00 0.00 H new ATOM 0 HB3 GLN A 73 10.180 9.624 -1.474 1.00 0.00 H new ATOM 0 HG2 GLN A 73 9.376 12.374 -0.486 1.00 0.00 H new ATOM 0 HG3 GLN A 73 10.846 11.580 0.040 1.00 0.00 H new ATOM 0 HE21 GLN A 73 12.655 11.682 -1.205 1.00 0.00 H new ATOM 0 HE22 GLN A 73 12.703 12.378 -2.829 1.00 0.00 H new ATOM 1112 N LEU A 74 7.837 7.961 -1.973 1.00 0.00 N ATOM 1113 CA LEU A 74 7.684 6.678 -2.652 1.00 0.00 C ATOM 1114 C LEU A 74 6.616 6.761 -3.737 1.00 0.00 C ATOM 1115 O LEU A 74 6.075 7.832 -4.012 1.00 0.00 O ATOM 1116 CB LEU A 74 7.321 5.586 -1.644 1.00 0.00 C ATOM 1117 CG LEU A 74 6.227 5.941 -0.635 1.00 0.00 C ATOM 1118 CD1 LEU A 74 4.855 5.863 -1.286 1.00 0.00 C ATOM 1119 CD2 LEU A 74 6.299 5.020 0.574 1.00 0.00 C ATOM 0 H LEU A 74 7.768 7.911 -0.957 1.00 0.00 H new ATOM 0 HA LEU A 74 8.635 6.427 -3.123 1.00 0.00 H new ATOM 0 HB2 LEU A 74 7.005 4.701 -2.196 1.00 0.00 H new ATOM 0 HB3 LEU A 74 8.221 5.314 -1.093 1.00 0.00 H new ATOM 0 HG LEU A 74 6.388 6.965 -0.297 1.00 0.00 H new ATOM 0 HD11 LEU A 74 4.090 6.119 -0.553 1.00 0.00 H new ATOM 0 HD12 LEU A 74 4.808 6.563 -2.120 1.00 0.00 H new ATOM 0 HD13 LEU A 74 4.683 4.851 -1.652 1.00 0.00 H new ATOM 0 HD21 LEU A 74 5.514 5.286 1.282 1.00 0.00 H new ATOM 0 HD22 LEU A 74 6.163 3.987 0.253 1.00 0.00 H new ATOM 0 HD23 LEU A 74 7.272 5.126 1.055 1.00 0.00 H new ATOM 1131 N THR A 75 6.315 5.621 -4.352 1.00 0.00 N ATOM 1132 CA THR A 75 5.311 5.563 -5.406 1.00 0.00 C ATOM 1133 C THR A 75 3.903 5.510 -4.823 1.00 0.00 C ATOM 1134 O THR A 75 3.669 4.868 -3.800 1.00 0.00 O ATOM 1135 CB THR A 75 5.523 4.340 -6.318 1.00 0.00 C ATOM 1136 OG1 THR A 75 6.833 4.380 -6.895 1.00 0.00 O ATOM 1137 CG2 THR A 75 4.478 4.301 -7.423 1.00 0.00 C ATOM 0 H THR A 75 6.753 4.725 -4.137 1.00 0.00 H new ATOM 0 HA THR A 75 5.422 6.472 -5.998 1.00 0.00 H new ATOM 0 HB THR A 75 5.421 3.440 -5.711 1.00 0.00 H new ATOM 0 HG1 THR A 75 6.960 3.598 -7.472 1.00 0.00 H new ATOM 0 HG21 THR A 75 4.648 3.429 -8.054 1.00 0.00 H new ATOM 0 HG22 THR A 75 3.483 4.241 -6.981 1.00 0.00 H new ATOM 0 HG23 THR A 75 4.553 5.206 -8.027 1.00 0.00 H new ATOM 1145 N ASP A 76 2.970 6.189 -5.481 1.00 0.00 N ATOM 1146 CA ASP A 76 1.584 6.217 -5.029 1.00 0.00 C ATOM 1147 C ASP A 76 0.789 5.068 -5.640 1.00 0.00 C ATOM 1148 O ASP A 76 1.080 4.619 -6.748 1.00 0.00 O ATOM 1149 CB ASP A 76 0.934 7.553 -5.391 1.00 0.00 C ATOM 1150 CG ASP A 76 1.565 8.721 -4.660 1.00 0.00 C ATOM 1151 OD1 ASP A 76 1.352 8.840 -3.435 1.00 0.00 O ATOM 1152 OD2 ASP A 76 2.272 9.517 -5.312 1.00 0.00 O ATOM 0 H ASP A 76 3.148 6.727 -6.329 1.00 0.00 H new ATOM 0 HA ASP A 76 1.579 6.101 -3.945 1.00 0.00 H new ATOM 0 HB2 ASP A 76 1.016 7.714 -6.466 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -0.129 7.512 -5.155 1.00 0.00 H new ATOM 1157 N ASN A 77 -0.217 4.595 -4.910 1.00 0.00 N ATOM 1158 CA ASN A 77 -1.053 3.497 -5.380 1.00 0.00 C ATOM 1159 C ASN A 77 -2.518 3.917 -5.442 1.00 0.00 C ATOM 1160 O ASN A 77 -3.354 3.407 -4.695 1.00 0.00 O ATOM 1161 CB ASN A 77 -0.897 2.282 -4.464 1.00 0.00 C ATOM 1162 CG ASN A 77 -1.681 1.081 -4.958 1.00 0.00 C ATOM 1163 OD1 ASN A 77 -2.833 0.878 -4.576 1.00 0.00 O ATOM 1164 ND2 ASN A 77 -1.057 0.278 -5.812 1.00 0.00 N ATOM 0 H ASN A 77 -0.472 4.956 -3.991 1.00 0.00 H new ATOM 0 HA ASN A 77 -0.728 3.230 -6.385 1.00 0.00 H new ATOM 0 HB2 ASN A 77 0.158 2.019 -4.391 1.00 0.00 H new ATOM 0 HB3 ASN A 77 -1.231 2.542 -3.460 1.00 0.00 H new ATOM 0 HD21 ASN A 77 -1.534 -0.546 -6.178 1.00 0.00 H new ATOM 0 HD22 ASN A 77 -0.101 0.485 -6.101 1.00 0.00 H new ATOM 1171 N LEU A 78 -2.823 4.849 -6.339 1.00 0.00 N ATOM 1172 CA LEU A 78 -4.188 5.337 -6.500 1.00 0.00 C ATOM 1173 C LEU A 78 -5.016 4.373 -7.344 1.00 0.00 C ATOM 1174 O LEU A 78 -6.103 4.715 -7.812 1.00 0.00 O ATOM 1175 CB LEU A 78 -4.182 6.723 -7.148 1.00 0.00 C ATOM 1176 CG LEU A 78 -3.354 6.863 -8.426 1.00 0.00 C ATOM 1177 CD1 LEU A 78 -1.933 7.296 -8.097 1.00 0.00 C ATOM 1178 CD2 LEU A 78 -3.348 5.555 -9.203 1.00 0.00 C ATOM 0 H LEU A 78 -2.144 5.281 -6.965 1.00 0.00 H new ATOM 0 HA LEU A 78 -4.641 5.406 -5.511 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -5.212 7.001 -7.374 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -3.811 7.442 -6.418 1.00 0.00 H new ATOM 0 HG LEU A 78 -3.811 7.631 -9.050 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -1.359 7.390 -9.019 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -1.955 8.257 -7.583 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -1.466 6.551 -7.453 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -2.754 5.673 -10.109 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -2.916 4.767 -8.586 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -4.370 5.286 -9.471 1.00 0.00 H new ATOM 1190 N THR A 79 -4.496 3.165 -7.534 1.00 0.00 N ATOM 1191 CA THR A 79 -5.186 2.150 -8.320 1.00 0.00 C ATOM 1192 C THR A 79 -6.331 1.527 -7.530 1.00 0.00 C ATOM 1193 O THR A 79 -7.370 1.180 -8.091 1.00 0.00 O ATOM 1194 CB THR A 79 -4.222 1.037 -8.771 1.00 0.00 C ATOM 1195 OG1 THR A 79 -4.892 0.142 -9.666 1.00 0.00 O ATOM 1196 CG2 THR A 79 -3.692 0.262 -7.574 1.00 0.00 C ATOM 0 H THR A 79 -3.598 2.865 -7.154 1.00 0.00 H new ATOM 0 HA THR A 79 -5.587 2.651 -9.201 1.00 0.00 H new ATOM 0 HB THR A 79 -3.380 1.502 -9.284 1.00 0.00 H new ATOM 0 HG1 THR A 79 -4.272 -0.562 -9.950 1.00 0.00 H new ATOM 0 HG21 THR A 79 -3.013 -0.519 -7.918 1.00 0.00 H new ATOM 0 HG22 THR A 79 -3.158 0.940 -6.909 1.00 0.00 H new ATOM 0 HG23 THR A 79 -4.525 -0.192 -7.037 1.00 0.00 H new ATOM 1204 N VAL A 80 -6.134 1.387 -6.222 1.00 0.00 N ATOM 1205 CA VAL A 80 -7.151 0.807 -5.354 1.00 0.00 C ATOM 1206 C VAL A 80 -8.314 1.771 -5.149 1.00 0.00 C ATOM 1207 O VAL A 80 -9.471 1.356 -5.065 1.00 0.00 O ATOM 1208 CB VAL A 80 -6.566 0.427 -3.981 1.00 0.00 C ATOM 1209 CG1 VAL A 80 -5.661 -0.790 -4.104 1.00 0.00 C ATOM 1210 CG2 VAL A 80 -5.812 1.603 -3.379 1.00 0.00 C ATOM 0 H VAL A 80 -5.279 1.668 -5.741 1.00 0.00 H new ATOM 0 HA VAL A 80 -7.513 -0.094 -5.849 1.00 0.00 H new ATOM 0 HB VAL A 80 -7.389 0.172 -3.313 1.00 0.00 H new ATOM 0 HG11 VAL A 80 -5.257 -1.044 -3.124 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -6.235 -1.633 -4.489 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -4.842 -0.567 -4.787 1.00 0.00 H new ATOM 0 HG21 VAL A 80 -5.405 1.316 -2.409 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -4.997 1.891 -4.043 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -6.492 2.445 -3.253 1.00 0.00 H new ATOM 1220 N LEU A 81 -8.000 3.059 -5.070 1.00 0.00 N ATOM 1221 CA LEU A 81 -9.020 4.084 -4.875 1.00 0.00 C ATOM 1222 C LEU A 81 -9.944 4.170 -6.086 1.00 0.00 C ATOM 1223 O LEU A 81 -11.158 4.319 -5.945 1.00 0.00 O ATOM 1224 CB LEU A 81 -8.363 5.443 -4.623 1.00 0.00 C ATOM 1225 CG LEU A 81 -7.335 5.492 -3.492 1.00 0.00 C ATOM 1226 CD1 LEU A 81 -6.413 6.690 -3.661 1.00 0.00 C ATOM 1227 CD2 LEU A 81 -8.031 5.538 -2.140 1.00 0.00 C ATOM 0 H LEU A 81 -7.048 3.419 -5.138 1.00 0.00 H new ATOM 0 HA LEU A 81 -9.616 3.808 -4.005 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -7.876 5.765 -5.544 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -9.147 6.169 -4.406 1.00 0.00 H new ATOM 0 HG LEU A 81 -6.731 4.586 -3.536 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -5.688 6.709 -2.847 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -5.888 6.614 -4.613 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -7.002 7.607 -3.644 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -7.284 5.572 -1.347 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -8.660 6.426 -2.085 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -8.648 4.648 -2.018 1.00 0.00 H new