USER MOD reduce.3.24.130724 H: found=0, std=0, add=519, rem=0, adj=22 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 120:sc= -4.19! USER MOD Set 1.2: A 77 ASN : amide:sc= -13.6! C(o=-18!,f=-20!) USER MOD Set 2.1: A 37 CYS SG : rot 166:sc= -1.73 USER MOD Set 2.2: A 39 HIS : no HE2:sc= -0.551 K(o=-4.3,f=-6.7) USER MOD Set 2.3: A 59 CYS SG : rot 127:sc= 0.749 USER MOD Set 2.4: A 62 CYS SG : rot -50:sc= -2.72 USER MOD Set 3.1: A 18 CYS SG : rot 162:sc= -1.21 USER MOD Set 3.2: A 21 CYS SG : rot -48:sc= -0.0437 USER MOD Set 3.3: A 42 CYS SG : rot -127:sc= 0.152! USER MOD Set 3.4: A 45 CYS SG : rot 84:sc= -1.84 USER MOD Single : A 22 MET CE :methyl -105:sc= -0.0456 (180deg=-1.59!) USER MOD Single : A 24 SER OG : rot 46:sc= 0.405 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.215 USER MOD Single : A 29 GLN : amide:sc= -0.0174 X(o=-0.017,f=0) USER MOD Single : A 33 LYS NZ :NH3+ -152:sc= -1.35 (180deg=-3.19) USER MOD Single : A 36 HIS : no HE2:sc= -9.02! C(o=-9!,f=-9.2!) USER MOD Single : A 44 GLN :FLIP amide:sc= -0.0641 F(o=-0.75,f=-0.064) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot 9:sc= 0.471 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 THR OG1 : rot 110:sc= -0.706 USER MOD Single : A 69 THR OG1 : rot -47:sc= 0.928 USER MOD Single : A 70 SER OG : rot 180:sc= -0.13 USER MOD Single : A 72 THR OG1 : rot 180:sc= 0 USER MOD Single : A 73 GLN : amide:sc= -0.472 X(o=-0.47,f=-0.47) 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 -6.025 -5.979 -4.916 1.00 0.00 N ATOM 180 CA VAL A 15 -5.610 -5.871 -3.522 1.00 0.00 C ATOM 181 C VAL A 15 -6.157 -4.600 -2.882 1.00 0.00 C ATOM 182 O VAL A 15 -5.502 -3.983 -2.041 1.00 0.00 O ATOM 183 CB VAL A 15 -4.075 -5.879 -3.392 1.00 0.00 C ATOM 184 CG1 VAL A 15 -3.499 -7.175 -3.941 1.00 0.00 C ATOM 185 CG2 VAL A 15 -3.475 -4.675 -4.102 1.00 0.00 C ATOM 0 HA VAL A 15 -6.016 -6.739 -3.002 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.816 -5.815 -2.335 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.414 -7.162 -3.841 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.905 -8.019 -3.383 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.765 -7.274 -4.993 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.390 -4.696 -4.000 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.741 -4.706 -5.159 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.863 -3.759 -3.657 1.00 0.00 H new ATOM 195 N LEU A 16 -7.363 -4.214 -3.285 1.00 0.00 N ATOM 196 CA LEU A 16 -8.000 -3.015 -2.750 1.00 0.00 C ATOM 197 C LEU A 16 -7.781 -2.907 -1.245 1.00 0.00 C ATOM 198 O LEU A 16 -7.823 -1.816 -0.679 1.00 0.00 O ATOM 199 CB LEU A 16 -9.498 -3.029 -3.059 1.00 0.00 C ATOM 200 CG LEU A 16 -9.879 -3.221 -4.528 1.00 0.00 C ATOM 201 CD1 LEU A 16 -11.350 -3.586 -4.654 1.00 0.00 C ATOM 202 CD2 LEU A 16 -9.568 -1.964 -5.327 1.00 0.00 C ATOM 0 H LEU A 16 -7.919 -4.713 -3.980 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.544 -2.148 -3.228 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -9.961 -3.826 -2.477 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.929 -2.090 -2.712 1.00 0.00 H new ATOM 0 HG LEU A 16 -9.287 -4.041 -4.934 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -11.603 -3.719 -5.706 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -11.542 -4.514 -4.115 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -11.960 -2.788 -4.232 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -9.845 -2.118 -6.370 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -10.134 -1.126 -4.921 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -8.502 -1.747 -5.263 1.00 0.00 H new ATOM 214 N GLU A 17 -7.544 -4.047 -0.603 1.00 0.00 N ATOM 215 CA GLU A 17 -7.317 -4.080 0.837 1.00 0.00 C ATOM 216 C GLU A 17 -5.843 -4.320 1.150 1.00 0.00 C ATOM 217 O GLU A 17 -5.198 -5.175 0.541 1.00 0.00 O ATOM 218 CB GLU A 17 -8.171 -5.171 1.486 1.00 0.00 C ATOM 219 CG GLU A 17 -9.538 -4.685 1.938 1.00 0.00 C ATOM 220 CD GLU A 17 -10.581 -5.786 1.928 1.00 0.00 C ATOM 221 OE1 GLU A 17 -10.496 -6.690 2.786 1.00 0.00 O ATOM 222 OE2 GLU A 17 -11.481 -5.744 1.064 1.00 0.00 O ATOM 0 H GLU A 17 -7.504 -4.959 -1.057 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.605 -3.112 1.246 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.301 -5.989 0.777 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.636 -5.576 2.345 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.459 -4.274 2.944 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -9.865 -3.874 1.287 1.00 0.00 H new ATOM 229 N CYS A 18 -5.315 -3.558 2.102 1.00 0.00 N ATOM 230 CA CYS A 18 -3.917 -3.686 2.496 1.00 0.00 C ATOM 231 C CYS A 18 -3.570 -5.138 2.811 1.00 0.00 C ATOM 232 O CYS A 18 -4.324 -5.853 3.471 1.00 0.00 O ATOM 233 CB CYS A 18 -3.626 -2.805 3.714 1.00 0.00 C ATOM 234 SG CYS A 18 -1.899 -2.878 4.288 1.00 0.00 S ATOM 0 H CYS A 18 -5.834 -2.845 2.615 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.299 -3.357 1.661 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.873 -1.772 3.469 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.282 -3.105 4.531 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.649 -1.850 5.044 1.00 0.00 H new ATOM 239 N PRO A 19 -2.402 -5.585 2.328 1.00 0.00 N ATOM 240 CA PRO A 19 -1.928 -6.956 2.545 1.00 0.00 C ATOM 241 C PRO A 19 -1.537 -7.210 3.996 1.00 0.00 C ATOM 242 O PRO A 19 -1.111 -8.310 4.350 1.00 0.00 O ATOM 243 CB PRO A 19 -0.701 -7.055 1.635 1.00 0.00 C ATOM 244 CG PRO A 19 -0.223 -5.651 1.490 1.00 0.00 C ATOM 245 CD PRO A 19 -1.453 -4.788 1.532 1.00 0.00 C ATOM 0 HA PRO A 19 -2.699 -7.694 2.325 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.067 -7.691 2.074 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.959 -7.487 0.668 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.465 -5.388 2.293 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.316 -5.517 0.552 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.251 -3.823 1.996 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.837 -4.587 0.532 1.00 0.00 H new ATOM 253 N ILE A 20 -1.685 -6.188 4.832 1.00 0.00 N ATOM 254 CA ILE A 20 -1.348 -6.303 6.246 1.00 0.00 C ATOM 255 C ILE A 20 -2.592 -6.175 7.119 1.00 0.00 C ATOM 256 O ILE A 20 -3.086 -7.162 7.664 1.00 0.00 O ATOM 257 CB ILE A 20 -0.325 -5.233 6.670 1.00 0.00 C ATOM 258 CG1 ILE A 20 0.926 -5.318 5.793 1.00 0.00 C ATOM 259 CG2 ILE A 20 0.039 -5.400 8.138 1.00 0.00 C ATOM 260 CD1 ILE A 20 2.070 -4.460 6.288 1.00 0.00 C ATOM 0 H ILE A 20 -2.036 -5.271 4.555 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.908 -7.290 6.386 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.774 -4.249 6.537 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.256 -6.356 5.744 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.669 -5.017 4.777 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.763 -4.636 8.423 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.857 -5.296 8.749 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.473 -6.388 8.295 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.923 -4.570 5.618 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.758 -3.416 6.311 1.00 0.00 H new ATOM 0 HD13 ILE A 20 2.354 -4.776 7.292 1.00 0.00 H new ATOM 272 N CYS A 21 -3.095 -4.951 7.246 1.00 0.00 N ATOM 273 CA CYS A 21 -4.282 -4.692 8.052 1.00 0.00 C ATOM 274 C CYS A 21 -5.541 -5.171 7.335 1.00 0.00 C ATOM 275 O CYS A 21 -6.547 -5.488 7.969 1.00 0.00 O ATOM 276 CB CYS A 21 -4.397 -3.199 8.364 1.00 0.00 C ATOM 277 SG CYS A 21 -4.263 -2.121 6.901 1.00 0.00 S ATOM 0 H CYS A 21 -2.699 -4.123 6.801 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.184 -5.245 8.986 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.354 -3.013 8.852 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.618 -2.926 9.076 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.229 -2.473 6.196 1.00 0.00 H new ATOM 282 N MET A 22 -5.477 -5.221 6.008 1.00 0.00 N ATOM 283 CA MET A 22 -6.611 -5.662 5.205 1.00 0.00 C ATOM 284 C MET A 22 -7.799 -4.721 5.377 1.00 0.00 C ATOM 285 O MET A 22 -8.932 -5.164 5.558 1.00 0.00 O ATOM 286 CB MET A 22 -7.014 -7.086 5.591 1.00 0.00 C ATOM 287 CG MET A 22 -6.094 -8.154 5.022 1.00 0.00 C ATOM 288 SD MET A 22 -6.656 -8.776 3.426 1.00 0.00 S ATOM 289 CE MET A 22 -5.092 -9.156 2.640 1.00 0.00 C ATOM 0 H MET A 22 -4.652 -4.962 5.467 1.00 0.00 H new ATOM 0 HA MET A 22 -6.309 -5.649 4.158 1.00 0.00 H new ATOM 0 HB2 MET A 22 -7.025 -7.170 6.678 1.00 0.00 H new ATOM 0 HB3 MET A 22 -8.031 -7.273 5.246 1.00 0.00 H new ATOM 0 HG2 MET A 22 -5.090 -7.743 4.915 1.00 0.00 H new ATOM 0 HG3 MET A 22 -6.026 -8.983 5.727 1.00 0.00 H new ATOM 0 HE1 MET A 22 -4.867 -8.396 1.892 1.00 0.00 H new ATOM 0 HE2 MET A 22 -4.302 -9.172 3.391 1.00 0.00 H new ATOM 0 HE3 MET A 22 -5.154 -10.132 2.159 1.00 0.00 H new ATOM 299 N GLU A 23 -7.531 -3.420 5.320 1.00 0.00 N ATOM 300 CA GLU A 23 -8.579 -2.417 5.472 1.00 0.00 C ATOM 301 C GLU A 23 -8.766 -1.626 4.180 1.00 0.00 C ATOM 302 O GLU A 23 -7.812 -1.071 3.636 1.00 0.00 O ATOM 303 CB GLU A 23 -8.242 -1.465 6.621 1.00 0.00 C ATOM 304 CG GLU A 23 -8.812 -1.902 7.960 1.00 0.00 C ATOM 305 CD GLU A 23 -10.323 -2.025 7.939 1.00 0.00 C ATOM 306 OE1 GLU A 23 -10.985 -1.108 7.410 1.00 0.00 O ATOM 307 OE2 GLU A 23 -10.844 -3.037 8.452 1.00 0.00 O ATOM 0 H GLU A 23 -6.598 -3.036 5.170 1.00 0.00 H new ATOM 0 HA GLU A 23 -9.511 -2.934 5.700 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.159 -1.381 6.707 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.620 -0.471 6.381 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -8.377 -2.861 8.240 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -8.520 -1.184 8.726 1.00 0.00 H new ATOM 314 N SER A 24 -10.003 -1.581 3.695 1.00 0.00 N ATOM 315 CA SER A 24 -10.315 -0.862 2.465 1.00 0.00 C ATOM 316 C SER A 24 -9.493 0.418 2.360 1.00 0.00 C ATOM 317 O SER A 24 -9.783 1.412 3.025 1.00 0.00 O ATOM 318 CB SER A 24 -11.807 -0.529 2.409 1.00 0.00 C ATOM 319 OG SER A 24 -12.227 0.133 3.590 1.00 0.00 O ATOM 0 H SER A 24 -10.805 -2.033 4.134 1.00 0.00 H new ATOM 0 HA SER A 24 -10.061 -1.506 1.623 1.00 0.00 H new ATOM 0 HB2 SER A 24 -12.010 0.102 1.543 1.00 0.00 H new ATOM 0 HB3 SER A 24 -12.383 -1.445 2.278 1.00 0.00 H new ATOM 0 HG SER A 24 -11.586 0.840 3.814 1.00 0.00 H new ATOM 325 N PHE A 25 -8.464 0.386 1.519 1.00 0.00 N ATOM 326 CA PHE A 25 -7.597 1.543 1.326 1.00 0.00 C ATOM 327 C PHE A 25 -8.410 2.834 1.306 1.00 0.00 C ATOM 328 O PHE A 25 -9.011 3.188 0.290 1.00 0.00 O ATOM 329 CB PHE A 25 -6.808 1.403 0.023 1.00 0.00 C ATOM 330 CG PHE A 25 -5.646 0.456 0.125 1.00 0.00 C ATOM 331 CD1 PHE A 25 -4.725 0.577 1.152 1.00 0.00 C ATOM 332 CD2 PHE A 25 -5.477 -0.555 -0.807 1.00 0.00 C ATOM 333 CE1 PHE A 25 -3.655 -0.293 1.247 1.00 0.00 C ATOM 334 CE2 PHE A 25 -4.409 -1.429 -0.717 1.00 0.00 C ATOM 335 CZ PHE A 25 -3.497 -1.298 0.312 1.00 0.00 C ATOM 0 H PHE A 25 -8.210 -0.429 0.960 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.899 1.587 2.162 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.479 1.059 -0.764 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.441 2.384 -0.278 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.844 1.360 1.887 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -6.188 -0.662 -1.613 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.943 -0.187 2.052 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.288 -2.213 -1.450 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.662 -1.979 0.386 1.00 0.00 H new ATOM 345 N THR A 26 -8.426 3.534 2.435 1.00 0.00 N ATOM 346 CA THR A 26 -9.166 4.785 2.549 1.00 0.00 C ATOM 347 C THR A 26 -8.252 5.986 2.332 1.00 0.00 C ATOM 348 O THR A 26 -7.177 6.074 2.923 1.00 0.00 O ATOM 349 CB THR A 26 -9.844 4.913 3.926 1.00 0.00 C ATOM 350 OG1 THR A 26 -8.854 4.938 4.960 1.00 0.00 O ATOM 351 CG2 THR A 26 -10.805 3.758 4.166 1.00 0.00 C ATOM 0 H THR A 26 -7.935 3.256 3.285 1.00 0.00 H new ATOM 0 HA THR A 26 -9.933 4.770 1.774 1.00 0.00 H new ATOM 0 HB THR A 26 -10.409 5.845 3.942 1.00 0.00 H new ATOM 0 HG1 THR A 26 -9.294 5.021 5.832 1.00 0.00 H new ATOM 0 HG21 THR A 26 -11.272 3.870 5.145 1.00 0.00 H new ATOM 0 HG22 THR A 26 -11.575 3.759 3.395 1.00 0.00 H new ATOM 0 HG23 THR A 26 -10.258 2.816 4.131 1.00 0.00 H new ATOM 359 N GLU A 27 -8.688 6.909 1.480 1.00 0.00 N ATOM 360 CA GLU A 27 -7.908 8.105 1.185 1.00 0.00 C ATOM 361 C GLU A 27 -7.929 9.072 2.365 1.00 0.00 C ATOM 362 O GLU A 27 -7.090 9.967 2.461 1.00 0.00 O ATOM 363 CB GLU A 27 -8.449 8.798 -0.067 1.00 0.00 C ATOM 364 CG GLU A 27 -8.188 10.295 -0.095 1.00 0.00 C ATOM 365 CD GLU A 27 -6.740 10.629 -0.396 1.00 0.00 C ATOM 366 OE1 GLU A 27 -5.868 10.286 0.429 1.00 0.00 O ATOM 367 OE2 GLU A 27 -6.480 11.234 -1.457 1.00 0.00 O ATOM 0 H GLU A 27 -9.577 6.851 0.982 1.00 0.00 H new ATOM 0 HA GLU A 27 -6.877 7.801 1.005 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -7.997 8.342 -0.948 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.523 8.624 -0.133 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -8.828 10.758 -0.847 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -8.464 10.726 0.867 1.00 0.00 H new ATOM 374 N GLU A 28 -8.895 8.885 3.259 1.00 0.00 N ATOM 375 CA GLU A 28 -9.026 9.742 4.432 1.00 0.00 C ATOM 376 C GLU A 28 -7.890 9.491 5.419 1.00 0.00 C ATOM 377 O GLU A 28 -7.199 10.420 5.835 1.00 0.00 O ATOM 378 CB GLU A 28 -10.373 9.505 5.116 1.00 0.00 C ATOM 379 CG GLU A 28 -10.782 10.624 6.059 1.00 0.00 C ATOM 380 CD GLU A 28 -9.802 10.813 7.201 1.00 0.00 C ATOM 381 OE1 GLU A 28 -9.661 9.883 8.022 1.00 0.00 O ATOM 382 OE2 GLU A 28 -9.175 11.891 7.272 1.00 0.00 O ATOM 0 H GLU A 28 -9.598 8.149 3.194 1.00 0.00 H new ATOM 0 HA GLU A 28 -8.973 10.779 4.100 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -11.142 9.385 4.353 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -10.328 8.569 5.674 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -10.864 11.555 5.498 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -11.770 10.409 6.465 1.00 0.00 H new ATOM 389 N GLN A 29 -7.705 8.228 5.790 1.00 0.00 N ATOM 390 CA GLN A 29 -6.654 7.854 6.730 1.00 0.00 C ATOM 391 C GLN A 29 -5.718 6.819 6.115 1.00 0.00 C ATOM 392 O GLN A 29 -4.564 7.118 5.804 1.00 0.00 O ATOM 393 CB GLN A 29 -7.266 7.304 8.019 1.00 0.00 C ATOM 394 CG GLN A 29 -6.380 7.489 9.240 1.00 0.00 C ATOM 395 CD GLN A 29 -6.558 8.847 9.891 1.00 0.00 C ATOM 396 OE1 GLN A 29 -7.379 9.012 10.794 1.00 0.00 O ATOM 397 NE2 GLN A 29 -5.789 9.828 9.434 1.00 0.00 N ATOM 0 H GLN A 29 -8.269 7.447 5.454 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.075 8.747 6.964 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -8.222 7.796 8.196 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.474 6.242 7.889 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.604 6.709 9.968 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.337 7.364 8.949 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.122 9.646 8.684 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.865 10.764 9.833 1.00 0.00 H new ATOM 406 N LEU A 30 -6.221 5.602 5.944 1.00 0.00 N ATOM 407 CA LEU A 30 -5.429 4.521 5.367 1.00 0.00 C ATOM 408 C LEU A 30 -5.148 4.780 3.890 1.00 0.00 C ATOM 409 O LEU A 30 -5.694 4.105 3.017 1.00 0.00 O ATOM 410 CB LEU A 30 -6.155 3.185 5.533 1.00 0.00 C ATOM 411 CG LEU A 30 -6.589 2.830 6.955 1.00 0.00 C ATOM 412 CD1 LEU A 30 -7.523 1.629 6.944 1.00 0.00 C ATOM 413 CD2 LEU A 30 -5.376 2.556 7.831 1.00 0.00 C ATOM 0 H LEU A 30 -7.173 5.339 6.196 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.477 4.479 5.897 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -7.039 3.193 4.896 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.504 2.392 5.165 1.00 0.00 H new ATOM 0 HG LEU A 30 -7.128 3.680 7.372 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.822 1.391 7.965 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -8.408 1.862 6.352 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.009 0.773 6.507 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.705 2.305 8.839 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.809 1.723 7.416 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.744 3.444 7.866 1.00 0.00 H new ATOM 425 N ARG A 31 -4.293 5.760 3.619 1.00 0.00 N ATOM 426 CA ARG A 31 -3.939 6.107 2.248 1.00 0.00 C ATOM 427 C ARG A 31 -3.016 5.054 1.641 1.00 0.00 C ATOM 428 O ARG A 31 -1.937 4.766 2.159 1.00 0.00 O ATOM 429 CB ARG A 31 -3.262 7.479 2.205 1.00 0.00 C ATOM 430 CG ARG A 31 -4.227 8.639 2.389 1.00 0.00 C ATOM 431 CD ARG A 31 -3.533 9.978 2.186 1.00 0.00 C ATOM 432 NE ARG A 31 -2.587 10.272 3.259 1.00 0.00 N ATOM 433 CZ ARG A 31 -1.321 9.869 3.254 1.00 0.00 C ATOM 434 NH1 ARG A 31 -0.852 9.160 2.237 1.00 0.00 N ATOM 435 NH2 ARG A 31 -0.522 10.177 4.268 1.00 0.00 N ATOM 0 H ARG A 31 -3.833 6.328 4.330 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.857 6.143 1.661 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.500 7.524 2.983 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.749 7.592 1.250 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.051 8.544 1.682 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -4.659 8.600 3.389 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.008 9.973 1.231 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.280 10.770 2.135 1.00 0.00 H new ATOM 0 HE ARG A 31 -2.916 10.817 4.056 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.463 8.923 1.456 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.120 8.852 2.236 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.880 10.723 5.052 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.450 9.867 4.264 1.00 0.00 H new ATOM 449 N PRO A 32 -3.449 4.465 0.516 1.00 0.00 N ATOM 450 CA PRO A 32 -2.677 3.435 -0.185 1.00 0.00 C ATOM 451 C PRO A 32 -1.425 3.999 -0.847 1.00 0.00 C ATOM 452 O PRO A 32 -1.500 4.923 -1.657 1.00 0.00 O ATOM 453 CB PRO A 32 -3.655 2.919 -1.244 1.00 0.00 C ATOM 454 CG PRO A 32 -4.593 4.052 -1.478 1.00 0.00 C ATOM 455 CD PRO A 32 -4.725 4.760 -0.157 1.00 0.00 C ATOM 0 HA PRO A 32 -2.316 2.663 0.495 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -3.135 2.640 -2.160 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.184 2.032 -0.895 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -4.209 4.725 -2.245 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -5.561 3.692 -1.826 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.872 5.832 -0.288 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -5.576 4.389 0.414 1.00 0.00 H new ATOM 463 N LYS A 33 -0.272 3.438 -0.497 1.00 0.00 N ATOM 464 CA LYS A 33 0.998 3.883 -1.058 1.00 0.00 C ATOM 465 C LYS A 33 1.741 2.722 -1.711 1.00 0.00 C ATOM 466 O LYS A 33 1.699 1.592 -1.224 1.00 0.00 O ATOM 467 CB LYS A 33 1.869 4.510 0.033 1.00 0.00 C ATOM 468 CG LYS A 33 1.138 5.539 0.879 1.00 0.00 C ATOM 469 CD LYS A 33 0.523 6.631 0.020 1.00 0.00 C ATOM 470 CE LYS A 33 1.562 7.660 -0.400 1.00 0.00 C ATOM 471 NZ LYS A 33 2.230 7.284 -1.677 1.00 0.00 N ATOM 0 H LYS A 33 -0.191 2.673 0.173 1.00 0.00 H new ATOM 0 HA LYS A 33 0.787 4.632 -1.821 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.247 3.721 0.683 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.734 4.983 -0.432 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.357 5.047 1.458 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.831 5.983 1.593 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.070 6.187 -0.866 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.276 7.124 0.573 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.084 8.633 -0.513 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.311 7.762 0.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.189 7.686 -1.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.287 6.248 -1.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.681 7.655 -2.478 1.00 0.00 H new ATOM 485 N LEU A 34 2.421 3.008 -2.816 1.00 0.00 N ATOM 486 CA LEU A 34 3.175 1.988 -3.536 1.00 0.00 C ATOM 487 C LEU A 34 4.669 2.116 -3.256 1.00 0.00 C ATOM 488 O LEU A 34 5.232 3.210 -3.319 1.00 0.00 O ATOM 489 CB LEU A 34 2.915 2.099 -5.039 1.00 0.00 C ATOM 490 CG LEU A 34 3.208 0.846 -5.865 1.00 0.00 C ATOM 491 CD1 LEU A 34 2.716 -0.397 -5.142 1.00 0.00 C ATOM 492 CD2 LEU A 34 2.569 0.954 -7.242 1.00 0.00 C ATOM 0 H LEU A 34 2.466 3.938 -3.233 1.00 0.00 H new ATOM 0 HA LEU A 34 2.841 1.011 -3.187 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.870 2.372 -5.188 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.517 2.918 -5.432 1.00 0.00 H new ATOM 0 HG LEU A 34 4.287 0.762 -5.993 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.933 -1.279 -5.745 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.221 -0.482 -4.180 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.640 -0.323 -4.982 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.788 0.054 -7.816 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.490 1.063 -7.135 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.971 1.823 -7.763 1.00 0.00 H new ATOM 504 N LEU A 35 5.307 0.992 -2.948 1.00 0.00 N ATOM 505 CA LEU A 35 6.737 0.978 -2.660 1.00 0.00 C ATOM 506 C LEU A 35 7.548 0.795 -3.939 1.00 0.00 C ATOM 507 O LEU A 35 7.018 0.374 -4.968 1.00 0.00 O ATOM 508 CB LEU A 35 7.067 -0.140 -1.670 1.00 0.00 C ATOM 509 CG LEU A 35 6.518 0.034 -0.253 1.00 0.00 C ATOM 510 CD1 LEU A 35 6.929 -1.136 0.626 1.00 0.00 C ATOM 511 CD2 LEU A 35 6.996 1.348 0.346 1.00 0.00 C ATOM 0 H LEU A 35 4.857 0.079 -2.891 1.00 0.00 H new ATOM 0 HA LEU A 35 7.003 1.938 -2.217 1.00 0.00 H new ATOM 0 HB2 LEU A 35 6.686 -1.079 -2.073 1.00 0.00 H new ATOM 0 HB3 LEU A 35 8.151 -0.236 -1.609 1.00 0.00 H new ATOM 0 HG LEU A 35 5.430 0.057 -0.306 1.00 0.00 H new ATOM 0 HD11 LEU A 35 6.529 -0.995 1.630 1.00 0.00 H new ATOM 0 HD12 LEU A 35 6.536 -2.062 0.206 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.017 -1.191 0.673 1.00 0.00 H new ATOM 0 HD21 LEU A 35 6.596 1.455 1.354 1.00 0.00 H new ATOM 0 HD22 LEU A 35 8.085 1.355 0.385 1.00 0.00 H new ATOM 0 HD23 LEU A 35 6.650 2.177 -0.272 1.00 0.00 H new ATOM 523 N HIS A 36 8.836 1.114 -3.868 1.00 0.00 N ATOM 524 CA HIS A 36 9.722 0.983 -5.019 1.00 0.00 C ATOM 525 C HIS A 36 9.812 -0.472 -5.472 1.00 0.00 C ATOM 526 O HIS A 36 10.401 -0.774 -6.510 1.00 0.00 O ATOM 527 CB HIS A 36 11.116 1.511 -4.680 1.00 0.00 C ATOM 528 CG HIS A 36 11.146 2.981 -4.397 1.00 0.00 C ATOM 529 ND1 HIS A 36 12.307 3.726 -4.407 1.00 0.00 N ATOM 530 CD2 HIS A 36 10.149 3.846 -4.095 1.00 0.00 C ATOM 531 CE1 HIS A 36 12.023 4.984 -4.123 1.00 0.00 C ATOM 532 NE2 HIS A 36 10.720 5.084 -3.930 1.00 0.00 N ATOM 0 H HIS A 36 9.290 1.465 -3.025 1.00 0.00 H new ATOM 0 HA HIS A 36 9.307 1.575 -5.835 1.00 0.00 H new ATOM 0 HB2 HIS A 36 11.498 0.974 -3.812 1.00 0.00 H new ATOM 0 HB3 HIS A 36 11.789 1.295 -5.510 1.00 0.00 H new ATOM 0 HD1 HIS A 36 13.239 3.362 -4.603 1.00 0.00 H new ATOM 0 HD2 HIS A 36 9.100 3.607 -4.001 1.00 0.00 H new ATOM 0 HE1 HIS A 36 12.735 5.794 -4.059 1.00 0.00 H new ATOM 540 N CYS A 37 9.225 -1.368 -4.686 1.00 0.00 N ATOM 541 CA CYS A 37 9.240 -2.791 -5.005 1.00 0.00 C ATOM 542 C CYS A 37 8.042 -3.167 -5.872 1.00 0.00 C ATOM 543 O CYS A 37 8.188 -3.839 -6.893 1.00 0.00 O ATOM 544 CB CYS A 37 9.234 -3.622 -3.720 1.00 0.00 C ATOM 545 SG CYS A 37 7.792 -3.324 -2.648 1.00 0.00 S ATOM 0 H CYS A 37 8.733 -1.134 -3.824 1.00 0.00 H new ATOM 0 HA CYS A 37 10.151 -3.003 -5.564 1.00 0.00 H new ATOM 0 HB2 CYS A 37 9.265 -4.679 -3.984 1.00 0.00 H new ATOM 0 HB3 CYS A 37 10.142 -3.407 -3.157 1.00 0.00 H new ATOM 0 HG CYS A 37 7.715 -4.264 -1.753 1.00 0.00 H new ATOM 550 N GLY A 38 6.857 -2.727 -5.458 1.00 0.00 N ATOM 551 CA GLY A 38 5.652 -3.027 -6.209 1.00 0.00 C ATOM 552 C GLY A 38 4.462 -3.301 -5.310 1.00 0.00 C ATOM 553 O GLY A 38 3.314 -3.109 -5.711 1.00 0.00 O ATOM 0 H GLY A 38 6.710 -2.169 -4.617 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.421 -2.190 -6.868 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.830 -3.894 -6.845 1.00 0.00 H new ATOM 557 N HIS A 39 4.737 -3.754 -4.090 1.00 0.00 N ATOM 558 CA HIS A 39 3.680 -4.057 -3.132 1.00 0.00 C ATOM 559 C HIS A 39 2.991 -2.780 -2.661 1.00 0.00 C ATOM 560 O HIS A 39 3.620 -1.727 -2.550 1.00 0.00 O ATOM 561 CB HIS A 39 4.251 -4.815 -1.933 1.00 0.00 C ATOM 562 CG HIS A 39 4.685 -6.211 -2.258 1.00 0.00 C ATOM 563 ND1 HIS A 39 5.879 -6.747 -1.825 1.00 0.00 N ATOM 564 CD2 HIS A 39 4.077 -7.182 -2.978 1.00 0.00 C ATOM 565 CE1 HIS A 39 5.987 -7.988 -2.266 1.00 0.00 C ATOM 566 NE2 HIS A 39 4.906 -8.277 -2.967 1.00 0.00 N ATOM 0 H HIS A 39 5.682 -3.919 -3.742 1.00 0.00 H new ATOM 0 HA HIS A 39 2.941 -4.685 -3.630 1.00 0.00 H new ATOM 0 HB2 HIS A 39 5.102 -4.262 -1.536 1.00 0.00 H new ATOM 0 HB3 HIS A 39 3.499 -4.851 -1.145 1.00 0.00 H new ATOM 0 HD1 HIS A 39 6.571 -6.262 -1.254 1.00 0.00 H new ATOM 0 HD2 HIS A 39 3.118 -7.109 -3.470 1.00 0.00 H new ATOM 0 HE1 HIS A 39 6.818 -8.653 -2.084 1.00 0.00 H new ATOM 574 N THR A 40 1.694 -2.879 -2.384 1.00 0.00 N ATOM 575 CA THR A 40 0.920 -1.733 -1.927 1.00 0.00 C ATOM 576 C THR A 40 0.525 -1.884 -0.462 1.00 0.00 C ATOM 577 O THR A 40 -0.073 -2.888 -0.072 1.00 0.00 O ATOM 578 CB THR A 40 -0.353 -1.541 -2.773 1.00 0.00 C ATOM 579 OG1 THR A 40 -0.001 -1.289 -4.138 1.00 0.00 O ATOM 580 CG2 THR A 40 -1.189 -0.388 -2.238 1.00 0.00 C ATOM 0 H THR A 40 1.158 -3.743 -2.469 1.00 0.00 H new ATOM 0 HA THR A 40 1.558 -0.856 -2.040 1.00 0.00 H new ATOM 0 HB THR A 40 -0.944 -2.455 -2.714 1.00 0.00 H new ATOM 0 HG1 THR A 40 -0.386 -1.986 -4.709 1.00 0.00 H new ATOM 0 HG21 THR A 40 -2.083 -0.271 -2.851 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.480 -0.597 -1.208 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.604 0.531 -2.271 1.00 0.00 H new ATOM 588 N ILE A 41 0.863 -0.883 0.343 1.00 0.00 N ATOM 589 CA ILE A 41 0.542 -0.906 1.765 1.00 0.00 C ATOM 590 C ILE A 41 -0.036 0.431 2.219 1.00 0.00 C ATOM 591 O ILE A 41 0.283 1.480 1.659 1.00 0.00 O ATOM 592 CB ILE A 41 1.782 -1.233 2.617 1.00 0.00 C ATOM 593 CG1 ILE A 41 2.439 -2.525 2.127 1.00 0.00 C ATOM 594 CG2 ILE A 41 1.400 -1.351 4.085 1.00 0.00 C ATOM 595 CD1 ILE A 41 3.733 -2.852 2.838 1.00 0.00 C ATOM 0 H ILE A 41 1.359 -0.046 0.035 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.203 -1.689 1.908 1.00 0.00 H new ATOM 0 HB ILE A 41 2.500 -0.420 2.512 1.00 0.00 H new ATOM 0 HG12 ILE A 41 1.741 -3.351 2.261 1.00 0.00 H new ATOM 0 HG13 ILE A 41 2.632 -2.442 1.058 1.00 0.00 H new ATOM 0 HG21 ILE A 41 2.287 -1.582 4.674 1.00 0.00 H new ATOM 0 HG22 ILE A 41 0.973 -0.408 4.427 1.00 0.00 H new ATOM 0 HG23 ILE A 41 0.666 -2.147 4.207 1.00 0.00 H new ATOM 0 HD11 ILE A 41 4.142 -3.780 2.440 1.00 0.00 H new ATOM 0 HD12 ILE A 41 4.448 -2.044 2.683 1.00 0.00 H new ATOM 0 HD13 ILE A 41 3.543 -2.968 3.905 1.00 0.00 H new ATOM 607 N CYS A 42 -0.886 0.385 3.240 1.00 0.00 N ATOM 608 CA CYS A 42 -1.507 1.592 3.772 1.00 0.00 C ATOM 609 C CYS A 42 -0.509 2.399 4.597 1.00 0.00 C ATOM 610 O CYS A 42 0.355 1.837 5.269 1.00 0.00 O ATOM 611 CB CYS A 42 -2.721 1.229 4.630 1.00 0.00 C ATOM 612 SG CYS A 42 -2.300 0.432 6.213 1.00 0.00 S ATOM 0 H CYS A 42 -1.160 -0.475 3.715 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.834 2.204 2.931 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.294 2.134 4.832 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.369 0.562 4.061 1.00 0.00 H new ATOM 0 HG CYS A 42 -2.961 -0.682 6.327 1.00 0.00 H new ATOM 617 N ARG A 43 -0.636 3.721 4.540 1.00 0.00 N ATOM 618 CA ARG A 43 0.255 4.606 5.281 1.00 0.00 C ATOM 619 C ARG A 43 0.410 4.138 6.725 1.00 0.00 C ATOM 620 O ARG A 43 1.491 4.232 7.305 1.00 0.00 O ATOM 621 CB ARG A 43 -0.277 6.040 5.253 1.00 0.00 C ATOM 622 CG ARG A 43 -1.388 6.297 6.259 1.00 0.00 C ATOM 623 CD ARG A 43 -0.836 6.816 7.577 1.00 0.00 C ATOM 624 NE ARG A 43 -1.821 7.606 8.310 1.00 0.00 N ATOM 625 CZ ARG A 43 -1.517 8.385 9.343 1.00 0.00 C ATOM 626 NH1 ARG A 43 -0.262 8.477 9.761 1.00 0.00 N ATOM 627 NH2 ARG A 43 -2.469 9.074 9.958 1.00 0.00 N ATOM 0 H ARG A 43 -1.347 4.202 3.989 1.00 0.00 H new ATOM 0 HA ARG A 43 1.234 4.579 4.802 1.00 0.00 H new ATOM 0 HB2 ARG A 43 0.546 6.728 5.449 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -0.646 6.262 4.252 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.092 7.020 5.848 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.943 5.375 6.433 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -0.516 5.975 8.192 1.00 0.00 H new ATOM 0 HD3 ARG A 43 0.047 7.425 7.385 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.796 7.557 8.013 1.00 0.00 H new ATOM 0 HH11 ARG A 43 0.473 7.949 9.290 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -0.031 9.076 10.554 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -3.435 9.006 9.638 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -2.235 9.672 10.751 1.00 0.00 H new ATOM 641 N GLN A 44 -0.678 3.633 7.297 1.00 0.00 N ATOM 642 CA GLN A 44 -0.663 3.151 8.674 1.00 0.00 C ATOM 643 C GLN A 44 0.454 2.135 8.882 1.00 0.00 C ATOM 644 O GLN A 44 1.331 2.324 9.725 1.00 0.00 O ATOM 645 CB GLN A 44 -2.012 2.525 9.032 1.00 0.00 C ATOM 646 CG GLN A 44 -1.943 1.563 10.206 1.00 0.00 C ATOM 647 CD GLN A 44 -3.311 1.231 10.770 1.00 0.00 C ATOM 648 OE1 GLN A 44 -4.176 0.670 9.934 1.00 0.00 O flip ATOM 649 NE2 GLN A 44 -3.587 1.477 11.945 1.00 0.00 N flip ATOM 0 H GLN A 44 -1.580 3.547 6.829 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.481 4.003 9.329 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.721 3.319 9.265 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -2.400 1.996 8.162 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -1.452 0.643 9.889 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.326 1.999 10.992 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -2.891 1.909 12.553 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.512 1.248 12.310 1.00 0.00 H new ATOM 658 N CYS A 45 0.416 1.055 8.108 1.00 0.00 N ATOM 659 CA CYS A 45 1.425 0.006 8.208 1.00 0.00 C ATOM 660 C CYS A 45 2.796 0.530 7.792 1.00 0.00 C ATOM 661 O CYS A 45 3.807 0.232 8.431 1.00 0.00 O ATOM 662 CB CYS A 45 1.037 -1.188 7.335 1.00 0.00 C ATOM 663 SG CYS A 45 -0.401 -2.123 7.949 1.00 0.00 S ATOM 0 H CYS A 45 -0.302 0.883 7.405 1.00 0.00 H new ATOM 0 HA CYS A 45 1.478 -0.315 9.248 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.822 -0.833 6.327 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.890 -1.862 7.260 1.00 0.00 H new ATOM 0 HG CYS A 45 -1.496 -1.545 7.553 1.00 0.00 H new ATOM 668 N LEU A 46 2.825 1.312 6.719 1.00 0.00 N ATOM 669 CA LEU A 46 4.072 1.878 6.217 1.00 0.00 C ATOM 670 C LEU A 46 4.705 2.803 7.251 1.00 0.00 C ATOM 671 O LEU A 46 5.925 2.961 7.291 1.00 0.00 O ATOM 672 CB LEU A 46 3.821 2.644 4.917 1.00 0.00 C ATOM 673 CG LEU A 46 5.051 3.263 4.254 1.00 0.00 C ATOM 674 CD1 LEU A 46 5.653 2.301 3.241 1.00 0.00 C ATOM 675 CD2 LEU A 46 4.692 4.584 3.589 1.00 0.00 C ATOM 0 H LEU A 46 1.998 1.569 6.179 1.00 0.00 H new ATOM 0 HA LEU A 46 4.761 1.057 6.020 1.00 0.00 H new ATOM 0 HB2 LEU A 46 3.352 1.966 4.204 1.00 0.00 H new ATOM 0 HB3 LEU A 46 3.104 3.439 5.120 1.00 0.00 H new ATOM 0 HG LEU A 46 5.795 3.459 5.026 1.00 0.00 H new ATOM 0 HD11 LEU A 46 6.528 2.759 2.779 1.00 0.00 H new ATOM 0 HD12 LEU A 46 5.949 1.381 3.744 1.00 0.00 H new ATOM 0 HD13 LEU A 46 4.915 2.073 2.472 1.00 0.00 H new ATOM 0 HD21 LEU A 46 5.580 5.010 3.122 1.00 0.00 H new ATOM 0 HD22 LEU A 46 3.929 4.413 2.829 1.00 0.00 H new ATOM 0 HD23 LEU A 46 4.309 5.276 4.339 1.00 0.00 H new ATOM 687 N GLU A 47 3.868 3.409 8.087 1.00 0.00 N ATOM 688 CA GLU A 47 4.347 4.317 9.123 1.00 0.00 C ATOM 689 C GLU A 47 5.098 3.554 10.210 1.00 0.00 C ATOM 690 O GLU A 47 6.191 3.947 10.619 1.00 0.00 O ATOM 691 CB GLU A 47 3.176 5.085 9.740 1.00 0.00 C ATOM 692 CG GLU A 47 2.738 6.287 8.921 1.00 0.00 C ATOM 693 CD GLU A 47 3.659 7.479 9.095 1.00 0.00 C ATOM 694 OE1 GLU A 47 4.890 7.275 9.146 1.00 0.00 O ATOM 695 OE2 GLU A 47 3.149 8.616 9.181 1.00 0.00 O ATOM 0 H GLU A 47 2.855 3.288 8.067 1.00 0.00 H new ATOM 0 HA GLU A 47 5.034 5.026 8.660 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.330 4.408 9.857 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.457 5.419 10.739 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.703 6.011 7.867 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.726 6.570 9.210 1.00 0.00 H new ATOM 702 N LYS A 48 4.505 2.460 10.675 1.00 0.00 N ATOM 703 CA LYS A 48 5.116 1.639 11.714 1.00 0.00 C ATOM 704 C LYS A 48 6.533 1.233 11.322 1.00 0.00 C ATOM 705 O LYS A 48 7.417 1.125 12.174 1.00 0.00 O ATOM 706 CB LYS A 48 4.269 0.391 11.972 1.00 0.00 C ATOM 707 CG LYS A 48 3.136 0.618 12.958 1.00 0.00 C ATOM 708 CD LYS A 48 1.891 1.146 12.266 1.00 0.00 C ATOM 709 CE LYS A 48 0.695 1.161 13.206 1.00 0.00 C ATOM 710 NZ LYS A 48 0.038 -0.173 13.289 1.00 0.00 N ATOM 0 H LYS A 48 3.600 2.121 10.348 1.00 0.00 H new ATOM 0 HA LYS A 48 5.166 2.231 12.628 1.00 0.00 H new ATOM 0 HB2 LYS A 48 3.853 0.043 11.027 1.00 0.00 H new ATOM 0 HB3 LYS A 48 4.913 -0.404 12.348 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.902 -0.318 13.466 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.455 1.325 13.724 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.078 2.155 11.898 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.665 0.526 11.398 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.018 1.469 14.200 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.028 1.901 12.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.772 -0.121 13.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.293 -0.456 12.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.720 -0.875 13.641 1.00 0.00 H new ATOM 724 N LEU A 49 6.744 1.009 10.030 1.00 0.00 N ATOM 725 CA LEU A 49 8.055 0.616 9.525 1.00 0.00 C ATOM 726 C LEU A 49 8.968 1.829 9.379 1.00 0.00 C ATOM 727 O LEU A 49 10.076 1.854 9.917 1.00 0.00 O ATOM 728 CB LEU A 49 7.912 -0.096 8.179 1.00 0.00 C ATOM 729 CG LEU A 49 7.245 -1.471 8.214 1.00 0.00 C ATOM 730 CD1 LEU A 49 6.992 -1.977 6.802 1.00 0.00 C ATOM 731 CD2 LEU A 49 8.102 -2.460 8.991 1.00 0.00 C ATOM 0 H LEU A 49 6.024 1.093 9.313 1.00 0.00 H new ATOM 0 HA LEU A 49 8.505 -0.068 10.244 1.00 0.00 H new ATOM 0 HB2 LEU A 49 7.339 0.546 7.510 1.00 0.00 H new ATOM 0 HB3 LEU A 49 8.904 -0.207 7.742 1.00 0.00 H new ATOM 0 HG LEU A 49 6.285 -1.375 8.722 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.517 -2.957 6.846 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.338 -1.280 6.277 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.939 -2.057 6.269 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.612 -3.433 9.006 1.00 0.00 H new ATOM 0 HD22 LEU A 49 9.077 -2.552 8.512 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.232 -2.104 10.013 1.00 0.00 H new ATOM 743 N LEU A 50 8.496 2.833 8.649 1.00 0.00 N ATOM 744 CA LEU A 50 9.269 4.051 8.433 1.00 0.00 C ATOM 745 C LEU A 50 9.742 4.639 9.759 1.00 0.00 C ATOM 746 O LEU A 50 10.893 5.052 9.891 1.00 0.00 O ATOM 747 CB LEU A 50 8.432 5.083 7.674 1.00 0.00 C ATOM 748 CG LEU A 50 9.208 6.058 6.789 1.00 0.00 C ATOM 749 CD1 LEU A 50 8.368 6.480 5.594 1.00 0.00 C ATOM 750 CD2 LEU A 50 9.645 7.275 7.592 1.00 0.00 C ATOM 0 H LEU A 50 7.582 2.828 8.197 1.00 0.00 H new ATOM 0 HA LEU A 50 10.145 3.794 7.838 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.714 4.551 7.050 1.00 0.00 H new ATOM 0 HB3 LEU A 50 7.858 5.660 8.399 1.00 0.00 H new ATOM 0 HG LEU A 50 10.100 5.552 6.419 1.00 0.00 H new ATOM 0 HD11 LEU A 50 8.937 7.174 4.976 1.00 0.00 H new ATOM 0 HD12 LEU A 50 8.106 5.601 5.005 1.00 0.00 H new ATOM 0 HD13 LEU A 50 7.458 6.968 5.943 1.00 0.00 H new ATOM 0 HD21 LEU A 50 10.196 7.958 6.946 1.00 0.00 H new ATOM 0 HD22 LEU A 50 8.767 7.782 7.991 1.00 0.00 H new ATOM 0 HD23 LEU A 50 10.286 6.957 8.415 1.00 0.00 H new ATOM 762 N ALA A 51 8.845 4.671 10.739 1.00 0.00 N ATOM 763 CA ALA A 51 9.171 5.203 12.056 1.00 0.00 C ATOM 764 C ALA A 51 10.592 4.829 12.463 1.00 0.00 C ATOM 765 O ALA A 51 11.458 5.694 12.594 1.00 0.00 O ATOM 766 CB ALA A 51 8.174 4.701 13.090 1.00 0.00 C ATOM 0 H ALA A 51 7.887 4.335 10.645 1.00 0.00 H new ATOM 0 HA ALA A 51 9.110 6.290 12.007 1.00 0.00 H new ATOM 0 HB1 ALA A 51 8.430 5.106 14.069 1.00 0.00 H new ATOM 0 HB2 ALA A 51 7.170 5.024 12.814 1.00 0.00 H new ATOM 0 HB3 ALA A 51 8.207 3.612 13.128 1.00 0.00 H new ATOM 827 N GLY A 56 15.568 3.993 4.809 1.00 0.00 N ATOM 828 CA GLY A 56 14.570 3.504 3.875 1.00 0.00 C ATOM 829 C GLY A 56 13.593 2.543 4.522 1.00 0.00 C ATOM 830 O GLY A 56 13.937 1.845 5.476 1.00 0.00 O ATOM 0 HA2 GLY A 56 14.022 4.349 3.458 1.00 0.00 H new ATOM 0 HA3 GLY A 56 15.068 3.006 3.043 1.00 0.00 H new ATOM 834 N VAL A 57 12.370 2.506 4.004 1.00 0.00 N ATOM 835 CA VAL A 57 11.339 1.624 4.537 1.00 0.00 C ATOM 836 C VAL A 57 11.508 0.202 4.012 1.00 0.00 C ATOM 837 O VAL A 57 11.460 -0.035 2.805 1.00 0.00 O ATOM 838 CB VAL A 57 9.928 2.127 4.179 1.00 0.00 C ATOM 839 CG1 VAL A 57 8.868 1.201 4.754 1.00 0.00 C ATOM 840 CG2 VAL A 57 9.730 3.552 4.675 1.00 0.00 C ATOM 0 H VAL A 57 12.069 3.077 3.215 1.00 0.00 H new ATOM 0 HA VAL A 57 11.452 1.625 5.621 1.00 0.00 H new ATOM 0 HB VAL A 57 9.825 2.126 3.094 1.00 0.00 H new ATOM 0 HG11 VAL A 57 7.878 1.573 4.490 1.00 0.00 H new ATOM 0 HG12 VAL A 57 9.000 0.199 4.345 1.00 0.00 H new ATOM 0 HG13 VAL A 57 8.965 1.166 5.839 1.00 0.00 H new ATOM 0 HG21 VAL A 57 8.728 3.892 4.414 1.00 0.00 H new ATOM 0 HG22 VAL A 57 9.852 3.581 5.758 1.00 0.00 H new ATOM 0 HG23 VAL A 57 10.468 4.205 4.209 1.00 0.00 H new ATOM 850 N ARG A 58 11.704 -0.741 4.928 1.00 0.00 N ATOM 851 CA ARG A 58 11.881 -2.140 4.558 1.00 0.00 C ATOM 852 C ARG A 58 10.531 -2.835 4.399 1.00 0.00 C ATOM 853 O ARG A 58 9.768 -2.959 5.357 1.00 0.00 O ATOM 854 CB ARG A 58 12.719 -2.867 5.610 1.00 0.00 C ATOM 855 CG ARG A 58 12.842 -4.362 5.366 1.00 0.00 C ATOM 856 CD ARG A 58 13.539 -5.060 6.523 1.00 0.00 C ATOM 857 NE ARG A 58 13.192 -6.477 6.597 1.00 0.00 N ATOM 858 CZ ARG A 58 12.096 -6.935 7.191 1.00 0.00 C ATOM 859 NH1 ARG A 58 11.245 -6.093 7.761 1.00 0.00 N ATOM 860 NH2 ARG A 58 11.849 -8.238 7.217 1.00 0.00 N ATOM 0 H ARG A 58 11.744 -0.562 5.931 1.00 0.00 H new ATOM 0 HA ARG A 58 12.403 -2.173 3.602 1.00 0.00 H new ATOM 0 HB2 ARG A 58 13.717 -2.428 5.634 1.00 0.00 H new ATOM 0 HB3 ARG A 58 12.275 -2.703 6.592 1.00 0.00 H new ATOM 0 HG2 ARG A 58 11.850 -4.791 5.225 1.00 0.00 H new ATOM 0 HG3 ARG A 58 13.399 -4.537 4.445 1.00 0.00 H new ATOM 0 HD2 ARG A 58 14.618 -4.957 6.411 1.00 0.00 H new ATOM 0 HD3 ARG A 58 13.267 -4.571 7.458 1.00 0.00 H new ATOM 0 HE ARG A 58 13.826 -7.152 6.169 1.00 0.00 H new ATOM 0 HH11 ARG A 58 11.431 -5.090 7.744 1.00 0.00 H new ATOM 0 HH12 ARG A 58 10.404 -6.448 8.216 1.00 0.00 H new ATOM 0 HH21 ARG A 58 12.501 -8.890 6.780 1.00 0.00 H new ATOM 0 HH22 ARG A 58 11.007 -8.588 7.674 1.00 0.00 H new ATOM 874 N CYS A 59 10.243 -3.285 3.182 1.00 0.00 N ATOM 875 CA CYS A 59 8.986 -3.966 2.897 1.00 0.00 C ATOM 876 C CYS A 59 8.890 -5.279 3.670 1.00 0.00 C ATOM 877 O CYS A 59 9.796 -6.112 3.641 1.00 0.00 O ATOM 878 CB CYS A 59 8.857 -4.235 1.396 1.00 0.00 C ATOM 879 SG CYS A 59 7.304 -5.060 0.919 1.00 0.00 S ATOM 0 H CYS A 59 10.863 -3.190 2.378 1.00 0.00 H new ATOM 0 HA CYS A 59 8.170 -3.317 3.215 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.933 -3.289 0.860 1.00 0.00 H new ATOM 0 HB3 CYS A 59 9.697 -4.851 1.075 1.00 0.00 H new ATOM 0 HG CYS A 59 6.720 -4.376 -0.019 1.00 0.00 H new ATOM 884 N PRO A 60 7.767 -5.467 4.378 1.00 0.00 N ATOM 885 CA PRO A 60 7.525 -6.676 5.172 1.00 0.00 C ATOM 886 C PRO A 60 7.299 -7.906 4.300 1.00 0.00 C ATOM 887 O PRO A 60 7.023 -8.995 4.805 1.00 0.00 O ATOM 888 CB PRO A 60 6.256 -6.337 5.958 1.00 0.00 C ATOM 889 CG PRO A 60 5.561 -5.312 5.130 1.00 0.00 C ATOM 890 CD PRO A 60 6.646 -4.516 4.458 1.00 0.00 C ATOM 0 HA PRO A 60 8.378 -6.927 5.802 1.00 0.00 H new ATOM 0 HB2 PRO A 60 5.632 -7.219 6.102 1.00 0.00 H new ATOM 0 HB3 PRO A 60 6.495 -5.950 6.949 1.00 0.00 H new ATOM 0 HG2 PRO A 60 4.909 -5.782 4.394 1.00 0.00 H new ATOM 0 HG3 PRO A 60 4.933 -4.671 5.749 1.00 0.00 H new ATOM 0 HD2 PRO A 60 6.339 -4.173 3.470 1.00 0.00 H new ATOM 0 HD3 PRO A 60 6.911 -3.630 5.035 1.00 0.00 H new ATOM 898 N PHE A 61 7.418 -7.727 2.989 1.00 0.00 N ATOM 899 CA PHE A 61 7.225 -8.823 2.046 1.00 0.00 C ATOM 900 C PHE A 61 8.520 -9.133 1.301 1.00 0.00 C ATOM 901 O PHE A 61 9.074 -10.226 1.423 1.00 0.00 O ATOM 902 CB PHE A 61 6.119 -8.477 1.047 1.00 0.00 C ATOM 903 CG PHE A 61 4.843 -8.026 1.699 1.00 0.00 C ATOM 904 CD1 PHE A 61 4.168 -8.858 2.578 1.00 0.00 C ATOM 905 CD2 PHE A 61 4.319 -6.772 1.433 1.00 0.00 C ATOM 906 CE1 PHE A 61 2.993 -8.447 3.178 1.00 0.00 C ATOM 907 CE2 PHE A 61 3.144 -6.355 2.030 1.00 0.00 C ATOM 908 CZ PHE A 61 2.481 -7.193 2.905 1.00 0.00 C ATOM 0 H PHE A 61 7.647 -6.833 2.555 1.00 0.00 H new ATOM 0 HA PHE A 61 6.930 -9.707 2.611 1.00 0.00 H new ATOM 0 HB2 PHE A 61 6.475 -7.691 0.381 1.00 0.00 H new ATOM 0 HB3 PHE A 61 5.913 -9.350 0.428 1.00 0.00 H new ATOM 0 HD1 PHE A 61 4.565 -9.838 2.797 1.00 0.00 H new ATOM 0 HD2 PHE A 61 4.834 -6.112 0.751 1.00 0.00 H new ATOM 0 HE1 PHE A 61 2.475 -9.105 3.860 1.00 0.00 H new ATOM 0 HE2 PHE A 61 2.745 -5.375 1.812 1.00 0.00 H new ATOM 0 HZ PHE A 61 1.564 -6.869 3.375 1.00 0.00 H new ATOM 918 N CYS A 62 8.997 -8.163 0.527 1.00 0.00 N ATOM 919 CA CYS A 62 10.226 -8.331 -0.239 1.00 0.00 C ATOM 920 C CYS A 62 11.402 -7.660 0.465 1.00 0.00 C ATOM 921 O CYS A 62 12.560 -7.879 0.107 1.00 0.00 O ATOM 922 CB CYS A 62 10.058 -7.747 -1.644 1.00 0.00 C ATOM 923 SG CYS A 62 9.806 -5.944 -1.675 1.00 0.00 S ATOM 0 H CYS A 62 8.551 -7.253 0.414 1.00 0.00 H new ATOM 0 HA CYS A 62 10.434 -9.398 -0.318 1.00 0.00 H new ATOM 0 HB2 CYS A 62 10.941 -7.990 -2.235 1.00 0.00 H new ATOM 0 HB3 CYS A 62 9.209 -8.230 -2.127 1.00 0.00 H new ATOM 0 HG CYS A 62 8.869 -5.622 -0.833 1.00 0.00 H new ATOM 928 N SER A 63 11.097 -6.844 1.468 1.00 0.00 N ATOM 929 CA SER A 63 12.128 -6.138 2.220 1.00 0.00 C ATOM 930 C SER A 63 13.072 -5.393 1.282 1.00 0.00 C ATOM 931 O SER A 63 14.293 -5.470 1.420 1.00 0.00 O ATOM 932 CB SER A 63 12.920 -7.121 3.085 1.00 0.00 C ATOM 933 OG SER A 63 13.648 -8.034 2.282 1.00 0.00 O ATOM 0 H SER A 63 10.144 -6.655 1.779 1.00 0.00 H new ATOM 0 HA SER A 63 11.637 -5.410 2.866 1.00 0.00 H new ATOM 0 HB2 SER A 63 13.606 -6.572 3.730 1.00 0.00 H new ATOM 0 HB3 SER A 63 12.239 -7.668 3.737 1.00 0.00 H new ATOM 0 HG SER A 63 13.598 -7.756 1.344 1.00 0.00 H new ATOM 939 N LYS A 64 12.497 -4.672 0.325 1.00 0.00 N ATOM 940 CA LYS A 64 13.284 -3.911 -0.638 1.00 0.00 C ATOM 941 C LYS A 64 13.338 -2.436 -0.252 1.00 0.00 C ATOM 942 O LYS A 64 12.512 -1.638 -0.695 1.00 0.00 O ATOM 943 CB LYS A 64 12.694 -4.060 -2.042 1.00 0.00 C ATOM 944 CG LYS A 64 13.044 -5.378 -2.711 1.00 0.00 C ATOM 945 CD LYS A 64 12.591 -5.405 -4.161 1.00 0.00 C ATOM 946 CE LYS A 64 13.656 -4.840 -5.088 1.00 0.00 C ATOM 947 NZ LYS A 64 13.102 -4.500 -6.428 1.00 0.00 N ATOM 0 H LYS A 64 11.488 -4.599 0.196 1.00 0.00 H new ATOM 0 HA LYS A 64 14.299 -4.307 -0.633 1.00 0.00 H new ATOM 0 HB2 LYS A 64 11.609 -3.969 -1.983 1.00 0.00 H new ATOM 0 HB3 LYS A 64 13.050 -3.240 -2.666 1.00 0.00 H new ATOM 0 HG2 LYS A 64 14.121 -5.537 -2.662 1.00 0.00 H new ATOM 0 HG3 LYS A 64 12.576 -6.199 -2.167 1.00 0.00 H new ATOM 0 HD2 LYS A 64 12.360 -6.430 -4.452 1.00 0.00 H new ATOM 0 HD3 LYS A 64 11.672 -4.829 -4.267 1.00 0.00 H new ATOM 0 HE2 LYS A 64 14.092 -3.948 -4.639 1.00 0.00 H new ATOM 0 HE3 LYS A 64 14.461 -5.566 -5.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 13.859 -4.118 -7.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 12.708 -5.356 -6.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 12.351 -3.788 -6.323 1.00 0.00 H new ATOM 961 N ILE A 65 14.316 -2.081 0.575 1.00 0.00 N ATOM 962 CA ILE A 65 14.478 -0.702 1.018 1.00 0.00 C ATOM 963 C ILE A 65 14.032 0.278 -0.062 1.00 0.00 C ATOM 964 O ILE A 65 14.526 0.243 -1.190 1.00 0.00 O ATOM 965 CB ILE A 65 15.940 -0.400 1.398 1.00 0.00 C ATOM 966 CG1 ILE A 65 16.435 -1.403 2.442 1.00 0.00 C ATOM 967 CG2 ILE A 65 16.069 1.023 1.919 1.00 0.00 C ATOM 968 CD1 ILE A 65 15.660 -1.356 3.740 1.00 0.00 C ATOM 0 H ILE A 65 15.008 -2.729 0.951 1.00 0.00 H new ATOM 0 HA ILE A 65 13.850 -0.578 1.900 1.00 0.00 H new ATOM 0 HB ILE A 65 16.560 -0.496 0.506 1.00 0.00 H new ATOM 0 HG12 ILE A 65 16.371 -2.409 2.027 1.00 0.00 H new ATOM 0 HG13 ILE A 65 17.487 -1.210 2.649 1.00 0.00 H new ATOM 0 HG21 ILE A 65 17.108 1.221 2.183 1.00 0.00 H new ATOM 0 HG22 ILE A 65 15.751 1.723 1.147 1.00 0.00 H new ATOM 0 HG23 ILE A 65 15.441 1.146 2.801 1.00 0.00 H new ATOM 0 HD11 ILE A 65 16.066 -2.093 4.433 1.00 0.00 H new ATOM 0 HD12 ILE A 65 15.744 -0.362 4.178 1.00 0.00 H new ATOM 0 HD13 ILE A 65 14.611 -1.579 3.546 1.00 0.00 H new ATOM 980 N THR A 66 13.097 1.155 0.290 1.00 0.00 N ATOM 981 CA THR A 66 12.585 2.145 -0.648 1.00 0.00 C ATOM 982 C THR A 66 13.495 3.366 -0.709 1.00 0.00 C ATOM 983 O THR A 66 13.579 4.039 -1.737 1.00 0.00 O ATOM 984 CB THR A 66 11.163 2.598 -0.267 1.00 0.00 C ATOM 985 OG1 THR A 66 10.335 1.456 -0.019 1.00 0.00 O ATOM 986 CG2 THR A 66 10.550 3.444 -1.373 1.00 0.00 C ATOM 0 H THR A 66 12.679 1.199 1.219 1.00 0.00 H new ATOM 0 HA THR A 66 12.556 1.667 -1.627 1.00 0.00 H new ATOM 0 HB THR A 66 11.228 3.203 0.638 1.00 0.00 H new ATOM 0 HG1 THR A 66 10.133 1.400 0.938 1.00 0.00 H new ATOM 0 HG21 THR A 66 9.546 3.752 -1.081 1.00 0.00 H new ATOM 0 HG22 THR A 66 11.167 4.327 -1.540 1.00 0.00 H new ATOM 0 HG23 THR A 66 10.498 2.860 -2.292 1.00 0.00 H new ATOM 994 N ARG A 67 14.176 3.647 0.397 1.00 0.00 N ATOM 995 CA ARG A 67 15.080 4.789 0.468 1.00 0.00 C ATOM 996 C ARG A 67 14.316 6.099 0.303 1.00 0.00 C ATOM 997 O ARG A 67 14.648 6.918 -0.554 1.00 0.00 O ATOM 998 CB ARG A 67 16.162 4.678 -0.608 1.00 0.00 C ATOM 999 CG ARG A 67 17.417 3.961 -0.138 1.00 0.00 C ATOM 1000 CD ARG A 67 18.409 4.929 0.488 1.00 0.00 C ATOM 1001 NE ARG A 67 19.463 4.233 1.223 1.00 0.00 N ATOM 1002 CZ ARG A 67 20.647 4.771 1.495 1.00 0.00 C ATOM 1003 NH1 ARG A 67 20.927 6.003 1.095 1.00 0.00 N ATOM 1004 NH2 ARG A 67 21.554 4.074 2.169 1.00 0.00 N ATOM 0 H ARG A 67 14.119 3.100 1.256 1.00 0.00 H new ATOM 0 HA ARG A 67 15.552 4.785 1.450 1.00 0.00 H new ATOM 0 HB2 ARG A 67 15.753 4.150 -1.469 1.00 0.00 H new ATOM 0 HB3 ARG A 67 16.431 5.679 -0.946 1.00 0.00 H new ATOM 0 HG2 ARG A 67 17.149 3.193 0.588 1.00 0.00 H new ATOM 0 HG3 ARG A 67 17.885 3.453 -0.981 1.00 0.00 H new ATOM 0 HD2 ARG A 67 18.857 5.544 -0.292 1.00 0.00 H new ATOM 0 HD3 ARG A 67 17.881 5.603 1.162 1.00 0.00 H new ATOM 0 HE ARG A 67 19.280 3.283 1.545 1.00 0.00 H new ATOM 0 HH11 ARG A 67 20.233 6.541 0.577 1.00 0.00 H new ATOM 0 HH12 ARG A 67 21.837 6.413 1.305 1.00 0.00 H new ATOM 0 HH21 ARG A 67 21.342 3.125 2.478 1.00 0.00 H new ATOM 0 HH22 ARG A 67 22.463 4.487 2.378 1.00 0.00 H new ATOM 1018 N ILE A 68 13.292 6.289 1.129 1.00 0.00 N ATOM 1019 CA ILE A 68 12.482 7.500 1.074 1.00 0.00 C ATOM 1020 C ILE A 68 12.465 8.211 2.423 1.00 0.00 C ATOM 1021 O ILE A 68 12.695 7.596 3.465 1.00 0.00 O ATOM 1022 CB ILE A 68 11.034 7.189 0.651 1.00 0.00 C ATOM 1023 CG1 ILE A 68 10.506 5.974 1.417 1.00 0.00 C ATOM 1024 CG2 ILE A 68 10.960 6.949 -0.849 1.00 0.00 C ATOM 1025 CD1 ILE A 68 9.052 6.098 1.817 1.00 0.00 C ATOM 0 H ILE A 68 13.004 5.620 1.843 1.00 0.00 H new ATOM 0 HA ILE A 68 12.937 8.152 0.328 1.00 0.00 H new ATOM 0 HB ILE A 68 10.408 8.048 0.893 1.00 0.00 H new ATOM 0 HG12 ILE A 68 10.630 5.084 0.801 1.00 0.00 H new ATOM 0 HG13 ILE A 68 11.110 5.829 2.313 1.00 0.00 H new ATOM 0 HG21 ILE A 68 9.930 6.730 -1.132 1.00 0.00 H new ATOM 0 HG22 ILE A 68 11.300 7.840 -1.377 1.00 0.00 H new ATOM 0 HG23 ILE A 68 11.596 6.105 -1.114 1.00 0.00 H new ATOM 0 HD11 ILE A 68 8.745 5.202 2.356 1.00 0.00 H new ATOM 0 HD12 ILE A 68 8.924 6.969 2.460 1.00 0.00 H new ATOM 0 HD13 ILE A 68 8.437 6.213 0.924 1.00 0.00 H new ATOM 1037 N THR A 69 12.188 9.511 2.397 1.00 0.00 N ATOM 1038 CA THR A 69 12.140 10.307 3.617 1.00 0.00 C ATOM 1039 C THR A 69 10.783 10.983 3.778 1.00 0.00 C ATOM 1040 O THR A 69 10.687 12.076 4.336 1.00 0.00 O ATOM 1041 CB THR A 69 13.242 11.383 3.630 1.00 0.00 C ATOM 1042 OG1 THR A 69 13.249 12.061 4.891 1.00 0.00 O ATOM 1043 CG2 THR A 69 13.030 12.388 2.509 1.00 0.00 C ATOM 0 H THR A 69 11.993 10.035 1.544 1.00 0.00 H new ATOM 0 HA THR A 69 12.303 9.622 4.449 1.00 0.00 H new ATOM 0 HB THR A 69 14.202 10.890 3.477 1.00 0.00 H new ATOM 0 HG1 THR A 69 12.332 12.306 5.136 1.00 0.00 H new ATOM 0 HG21 THR A 69 13.820 13.138 2.538 1.00 0.00 H new ATOM 0 HG22 THR A 69 13.054 11.873 1.549 1.00 0.00 H new ATOM 0 HG23 THR A 69 12.063 12.875 2.635 1.00 0.00 H new ATOM 1051 N SER A 70 9.737 10.326 3.288 1.00 0.00 N ATOM 1052 CA SER A 70 8.385 10.866 3.376 1.00 0.00 C ATOM 1053 C SER A 70 7.365 9.867 2.838 1.00 0.00 C ATOM 1054 O SER A 70 7.506 9.355 1.726 1.00 0.00 O ATOM 1055 CB SER A 70 8.287 12.180 2.599 1.00 0.00 C ATOM 1056 OG SER A 70 7.288 13.023 3.146 1.00 0.00 O ATOM 0 H SER A 70 9.799 9.419 2.826 1.00 0.00 H new ATOM 0 HA SER A 70 8.163 11.055 4.426 1.00 0.00 H new ATOM 0 HB2 SER A 70 9.250 12.691 2.620 1.00 0.00 H new ATOM 0 HB3 SER A 70 8.059 11.972 1.554 1.00 0.00 H new ATOM 0 HG SER A 70 7.247 13.857 2.633 1.00 0.00 H new ATOM 1062 N LEU A 71 6.338 9.594 3.634 1.00 0.00 N ATOM 1063 CA LEU A 71 5.293 8.656 3.240 1.00 0.00 C ATOM 1064 C LEU A 71 4.874 8.884 1.791 1.00 0.00 C ATOM 1065 O LEU A 71 4.345 7.985 1.137 1.00 0.00 O ATOM 1066 CB LEU A 71 4.080 8.796 4.162 1.00 0.00 C ATOM 1067 CG LEU A 71 4.354 8.652 5.659 1.00 0.00 C ATOM 1068 CD1 LEU A 71 3.126 9.042 6.467 1.00 0.00 C ATOM 1069 CD2 LEU A 71 4.781 7.229 5.988 1.00 0.00 C ATOM 0 H LEU A 71 6.206 10.009 4.556 1.00 0.00 H new ATOM 0 HA LEU A 71 5.694 7.646 3.328 1.00 0.00 H new ATOM 0 HB2 LEU A 71 3.628 9.772 3.988 1.00 0.00 H new ATOM 0 HB3 LEU A 71 3.342 8.047 3.875 1.00 0.00 H new ATOM 0 HG LEU A 71 5.168 9.326 5.926 1.00 0.00 H new ATOM 0 HD11 LEU A 71 3.340 8.933 7.530 1.00 0.00 H new ATOM 0 HD12 LEU A 71 2.864 10.078 6.254 1.00 0.00 H new ATOM 0 HD13 LEU A 71 2.292 8.394 6.197 1.00 0.00 H new ATOM 0 HD21 LEU A 71 4.972 7.145 7.058 1.00 0.00 H new ATOM 0 HD22 LEU A 71 3.988 6.537 5.705 1.00 0.00 H new ATOM 0 HD23 LEU A 71 5.689 6.985 5.437 1.00 0.00 H new ATOM 1081 N THR A 72 5.116 10.093 1.294 1.00 0.00 N ATOM 1082 CA THR A 72 4.766 10.440 -0.077 1.00 0.00 C ATOM 1083 C THR A 72 5.919 10.149 -1.030 1.00 0.00 C ATOM 1084 O THR A 72 5.708 9.698 -2.155 1.00 0.00 O ATOM 1085 CB THR A 72 4.376 11.925 -0.199 1.00 0.00 C ATOM 1086 OG1 THR A 72 3.966 12.216 -1.540 1.00 0.00 O ATOM 1087 CG2 THR A 72 5.542 12.824 0.186 1.00 0.00 C ATOM 0 H THR A 72 5.553 10.849 1.821 1.00 0.00 H new ATOM 0 HA THR A 72 3.909 9.824 -0.349 1.00 0.00 H new ATOM 0 HB THR A 72 3.548 12.117 0.483 1.00 0.00 H new ATOM 0 HG1 THR A 72 3.718 13.162 -1.608 1.00 0.00 H new ATOM 0 HG21 THR A 72 5.243 13.868 0.092 1.00 0.00 H new ATOM 0 HG22 THR A 72 5.833 12.621 1.217 1.00 0.00 H new ATOM 0 HG23 THR A 72 6.386 12.628 -0.475 1.00 0.00 H new ATOM 1095 N GLN A 73 7.140 10.409 -0.571 1.00 0.00 N ATOM 1096 CA GLN A 73 8.327 10.174 -1.384 1.00 0.00 C ATOM 1097 C GLN A 73 8.154 8.933 -2.254 1.00 0.00 C ATOM 1098 O GLN A 73 8.216 9.009 -3.482 1.00 0.00 O ATOM 1099 CB GLN A 73 9.559 10.019 -0.492 1.00 0.00 C ATOM 1100 CG GLN A 73 10.287 11.327 -0.226 1.00 0.00 C ATOM 1101 CD GLN A 73 10.564 12.109 -1.495 1.00 0.00 C ATOM 1102 OE1 GLN A 73 10.034 13.203 -1.692 1.00 0.00 O ATOM 1103 NE2 GLN A 73 11.399 11.551 -2.364 1.00 0.00 N ATOM 0 H GLN A 73 7.332 10.782 0.359 1.00 0.00 H new ATOM 0 HA GLN A 73 8.466 11.036 -2.037 1.00 0.00 H new ATOM 0 HB2 GLN A 73 9.256 9.582 0.459 1.00 0.00 H new ATOM 0 HB3 GLN A 73 10.250 9.317 -0.960 1.00 0.00 H new ATOM 0 HG2 GLN A 73 9.691 11.939 0.451 1.00 0.00 H new ATOM 0 HG3 GLN A 73 11.229 11.118 0.280 1.00 0.00 H new ATOM 0 HE21 GLN A 73 11.816 10.643 -2.160 1.00 0.00 H new ATOM 0 HE22 GLN A 73 11.624 12.031 -3.236 1.00 0.00 H new ATOM 1112 N LEU A 74 7.939 7.791 -1.611 1.00 0.00 N ATOM 1113 CA LEU A 74 7.758 6.533 -2.325 1.00 0.00 C ATOM 1114 C LEU A 74 6.703 6.674 -3.418 1.00 0.00 C ATOM 1115 O LEU A 74 6.187 7.766 -3.662 1.00 0.00 O ATOM 1116 CB LEU A 74 7.355 5.424 -1.352 1.00 0.00 C ATOM 1117 CG LEU A 74 6.293 5.794 -0.315 1.00 0.00 C ATOM 1118 CD1 LEU A 74 4.920 5.876 -0.963 1.00 0.00 C ATOM 1119 CD2 LEU A 74 6.288 4.787 0.826 1.00 0.00 C ATOM 0 H LEU A 74 7.886 7.711 -0.596 1.00 0.00 H new ATOM 0 HA LEU A 74 8.707 6.270 -2.793 1.00 0.00 H new ATOM 0 HB2 LEU A 74 6.989 4.576 -1.931 1.00 0.00 H new ATOM 0 HB3 LEU A 74 8.248 5.089 -0.824 1.00 0.00 H new ATOM 0 HG LEU A 74 6.538 6.774 0.094 1.00 0.00 H new ATOM 0 HD11 LEU A 74 4.177 6.140 -0.210 1.00 0.00 H new ATOM 0 HD12 LEU A 74 4.931 6.636 -1.744 1.00 0.00 H new ATOM 0 HD13 LEU A 74 4.666 4.910 -1.400 1.00 0.00 H new ATOM 0 HD21 LEU A 74 5.526 5.066 1.554 1.00 0.00 H new ATOM 0 HD22 LEU A 74 6.069 3.794 0.434 1.00 0.00 H new ATOM 0 HD23 LEU A 74 7.265 4.779 1.308 1.00 0.00 H new ATOM 1131 N THR A 75 6.385 5.562 -4.073 1.00 0.00 N ATOM 1132 CA THR A 75 5.391 5.561 -5.139 1.00 0.00 C ATOM 1133 C THR A 75 3.976 5.543 -4.572 1.00 0.00 C ATOM 1134 O THR A 75 3.752 5.080 -3.453 1.00 0.00 O ATOM 1135 CB THR A 75 5.572 4.351 -6.076 1.00 0.00 C ATOM 1136 OG1 THR A 75 6.888 4.362 -6.640 1.00 0.00 O ATOM 1137 CG2 THR A 75 4.536 4.369 -7.190 1.00 0.00 C ATOM 0 H THR A 75 6.802 4.650 -3.884 1.00 0.00 H new ATOM 0 HA THR A 75 5.539 6.478 -5.709 1.00 0.00 H new ATOM 0 HB THR A 75 5.436 3.442 -5.491 1.00 0.00 H new ATOM 0 HG1 THR A 75 6.996 3.589 -7.233 1.00 0.00 H new ATOM 0 HG21 THR A 75 4.684 3.505 -7.838 1.00 0.00 H new ATOM 0 HG22 THR A 75 3.536 4.331 -6.758 1.00 0.00 H new ATOM 0 HG23 THR A 75 4.645 5.283 -7.773 1.00 0.00 H new ATOM 1145 N ASP A 76 3.025 6.048 -5.350 1.00 0.00 N ATOM 1146 CA ASP A 76 1.630 6.087 -4.925 1.00 0.00 C ATOM 1147 C ASP A 76 0.849 4.917 -5.515 1.00 0.00 C ATOM 1148 O ASP A 76 1.215 4.377 -6.558 1.00 0.00 O ATOM 1149 CB ASP A 76 0.985 7.410 -5.342 1.00 0.00 C ATOM 1150 CG ASP A 76 1.785 8.614 -4.885 1.00 0.00 C ATOM 1151 OD1 ASP A 76 2.879 8.845 -5.442 1.00 0.00 O ATOM 1152 OD2 ASP A 76 1.318 9.324 -3.970 1.00 0.00 O ATOM 0 H ASP A 76 3.194 6.436 -6.278 1.00 0.00 H new ATOM 0 HA ASP A 76 1.604 6.006 -3.838 1.00 0.00 H new ATOM 0 HB2 ASP A 76 0.884 7.435 -6.427 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -0.021 7.467 -4.927 1.00 0.00 H new ATOM 1157 N ASN A 77 -0.228 4.531 -4.840 1.00 0.00 N ATOM 1158 CA ASN A 77 -1.061 3.424 -5.296 1.00 0.00 C ATOM 1159 C ASN A 77 -2.526 3.840 -5.371 1.00 0.00 C ATOM 1160 O ASN A 77 -3.383 3.257 -4.704 1.00 0.00 O ATOM 1161 CB ASN A 77 -0.906 2.223 -4.361 1.00 0.00 C ATOM 1162 CG ASN A 77 -1.696 1.018 -4.832 1.00 0.00 C ATOM 1163 OD1 ASN A 77 -2.813 0.776 -4.375 1.00 0.00 O ATOM 1164 ND2 ASN A 77 -1.118 0.254 -5.752 1.00 0.00 N ATOM 0 H ASN A 77 -0.545 4.968 -3.975 1.00 0.00 H new ATOM 0 HA ASN A 77 -0.731 3.142 -6.296 1.00 0.00 H new ATOM 0 HB2 ASN A 77 0.148 1.957 -4.288 1.00 0.00 H new ATOM 0 HB3 ASN A 77 -1.235 2.501 -3.360 1.00 0.00 H new ATOM 0 HD21 ASN A 77 -1.602 -0.571 -6.107 1.00 0.00 H new ATOM 0 HD22 ASN A 77 -0.190 0.492 -6.103 1.00 0.00 H new ATOM 1171 N LEU A 78 -2.808 4.851 -6.185 1.00 0.00 N ATOM 1172 CA LEU A 78 -4.171 5.345 -6.348 1.00 0.00 C ATOM 1173 C LEU A 78 -5.016 4.360 -7.150 1.00 0.00 C ATOM 1174 O LEU A 78 -6.187 4.615 -7.433 1.00 0.00 O ATOM 1175 CB LEU A 78 -4.160 6.708 -7.043 1.00 0.00 C ATOM 1176 CG LEU A 78 -3.299 6.813 -8.302 1.00 0.00 C ATOM 1177 CD1 LEU A 78 -1.872 7.194 -7.942 1.00 0.00 C ATOM 1178 CD2 LEU A 78 -3.325 5.504 -9.076 1.00 0.00 C ATOM 0 H LEU A 78 -2.111 5.345 -6.743 1.00 0.00 H new ATOM 0 HA LEU A 78 -4.613 5.452 -5.357 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -5.185 6.968 -7.306 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -3.815 7.455 -6.328 1.00 0.00 H new ATOM 0 HG LEU A 78 -3.712 7.596 -8.938 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -1.274 7.264 -8.851 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -1.870 8.157 -7.431 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -1.447 6.435 -7.286 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -2.707 5.597 -9.969 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -2.937 4.702 -8.448 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -4.350 5.273 -9.367 1.00 0.00 H new ATOM 1190 N THR A 79 -4.414 3.231 -7.513 1.00 0.00 N ATOM 1191 CA THR A 79 -5.111 2.207 -8.280 1.00 0.00 C ATOM 1192 C THR A 79 -6.215 1.556 -7.455 1.00 0.00 C ATOM 1193 O THR A 79 -7.274 1.211 -7.978 1.00 0.00 O ATOM 1194 CB THR A 79 -4.141 1.115 -8.770 1.00 0.00 C ATOM 1195 OG1 THR A 79 -4.816 0.226 -9.667 1.00 0.00 O ATOM 1196 CG2 THR A 79 -3.575 0.328 -7.598 1.00 0.00 C ATOM 0 H THR A 79 -3.446 3.003 -7.288 1.00 0.00 H new ATOM 0 HA THR A 79 -5.553 2.705 -9.143 1.00 0.00 H new ATOM 0 HB THR A 79 -3.317 1.601 -9.293 1.00 0.00 H new ATOM 0 HG1 THR A 79 -4.192 -0.464 -9.975 1.00 0.00 H new ATOM 0 HG21 THR A 79 -2.893 -0.437 -7.969 1.00 0.00 H new ATOM 0 HG22 THR A 79 -3.036 1.003 -6.933 1.00 0.00 H new ATOM 0 HG23 THR A 79 -4.390 -0.147 -7.051 1.00 0.00 H new ATOM 1204 N VAL A 80 -5.960 1.391 -6.160 1.00 0.00 N ATOM 1205 CA VAL A 80 -6.934 0.783 -5.261 1.00 0.00 C ATOM 1206 C VAL A 80 -8.146 1.689 -5.070 1.00 0.00 C ATOM 1207 O VAL A 80 -9.270 1.213 -4.905 1.00 0.00 O ATOM 1208 CB VAL A 80 -6.313 0.478 -3.885 1.00 0.00 C ATOM 1209 CG1 VAL A 80 -5.186 -0.535 -4.021 1.00 0.00 C ATOM 1210 CG2 VAL A 80 -5.814 1.757 -3.230 1.00 0.00 C ATOM 0 H VAL A 80 -5.088 1.670 -5.711 1.00 0.00 H new ATOM 0 HA VAL A 80 -7.252 -0.152 -5.723 1.00 0.00 H new ATOM 0 HB VAL A 80 -7.083 0.046 -3.246 1.00 0.00 H new ATOM 0 HG11 VAL A 80 -4.759 -0.738 -3.039 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -5.577 -1.460 -4.445 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -4.413 -0.134 -4.677 1.00 0.00 H new ATOM 0 HG21 VAL A 80 -5.378 1.522 -2.259 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -5.058 2.220 -3.864 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -6.647 2.447 -3.097 1.00 0.00 H new ATOM 1220 N LEU A 81 -7.910 2.996 -5.094 1.00 0.00 N ATOM 1221 CA LEU A 81 -8.983 3.970 -4.924 1.00 0.00 C ATOM 1222 C LEU A 81 -9.822 4.082 -6.192 1.00 0.00 C ATOM 1223 O LEU A 81 -11.040 4.255 -6.131 1.00 0.00 O ATOM 1224 CB LEU A 81 -8.404 5.337 -4.559 1.00 0.00 C ATOM 1225 CG LEU A 81 -7.473 5.371 -3.346 1.00 0.00 C ATOM 1226 CD1 LEU A 81 -6.579 6.600 -3.392 1.00 0.00 C ATOM 1227 CD2 LEU A 81 -8.279 5.344 -2.055 1.00 0.00 C ATOM 0 H LEU A 81 -6.986 3.406 -5.229 1.00 0.00 H new ATOM 0 HA LEU A 81 -9.627 3.627 -4.114 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -7.858 5.720 -5.421 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -9.232 6.022 -4.376 1.00 0.00 H new ATOM 0 HG LEU A 81 -6.839 4.485 -3.375 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -5.924 6.606 -2.521 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -5.976 6.577 -4.299 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -7.196 7.499 -3.389 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -7.601 5.369 -1.202 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -8.938 6.211 -2.020 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -8.876 4.433 -2.018 1.00 0.00 H new