USER MOD reduce.3.24.130724 H: found=0, std=0, add=627, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 625 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 29 HIS : no HE2:sc=-0.00622 K(o=-0.0062,f=-1.4) USER MOD Set 1.2: A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -61:sc= 0.924 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.074) USER MOD Single : A 28 CYS SG : rot 12:sc= 0.469 USER MOD Single : A 36 ASN :FLIP amide:sc= -0.59! F(o=-1.3,f=-0.59!) USER MOD Single : A 37 SER OG : rot 180:sc= -0.172 USER MOD Single : A 38 ASN : amide:sc= -6.37! C(o=-6.4!,f=-8!) USER MOD Single : A 43 LYS NZ :NH3+ 124:sc= 0.924 (180deg=-0.957!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN :FLIP amide:sc= -0.591 F(o=-1.9,f=-0.59) USER MOD Single : A 47 SER OG : rot -29:sc= 0.852 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS :FLIP no HD1:sc= -0.996 F(o=-2.1!,f=-1) USER MOD Single : A 52 CYS SG : rot -80:sc= -10.1! USER MOD Single : A 53 ASN : amide:sc= -0.474 K(o=-0.47,f=-3.4!) USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 GLN : amide:sc= -0.046 K(o=-0.046,f=-0.93) USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 74 GLN :FLIP amide:sc= -1.15 F(o=-2.9,f=-1.2) USER MOD Single : A 81 SER OG : rot 73:sc= 1.08 USER MOD Single : A 82 THR OG1 : rot 180:sc= 0 USER MOD Single : A 84 HIS : no HD1:sc= -0.0518 X(o=-0.052,f=-0.49) USER MOD ----------------------------------------------------------------- ATOM 175 N ARG A 16 0.462 5.323 15.036 1.00 0.00 N ATOM 176 CA ARG A 16 1.393 6.352 14.606 1.00 0.00 C ATOM 177 C ARG A 16 1.645 6.243 13.100 1.00 0.00 C ATOM 178 O ARG A 16 1.765 5.142 12.565 1.00 0.00 O ATOM 179 CB ARG A 16 2.726 6.234 15.348 1.00 0.00 C ATOM 180 CG ARG A 16 3.153 7.585 15.925 1.00 0.00 C ATOM 181 CD ARG A 16 4.677 7.722 15.928 1.00 0.00 C ATOM 182 NE ARG A 16 5.159 7.988 17.302 1.00 0.00 N ATOM 183 CZ ARG A 16 6.442 8.207 17.619 1.00 0.00 C ATOM 184 NH1 ARG A 16 7.381 8.192 16.663 1.00 0.00 N ATOM 185 NH2 ARG A 16 6.787 8.440 18.893 1.00 0.00 N ATOM 0 HA ARG A 16 0.947 7.320 14.835 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.636 5.503 16.152 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.494 5.866 14.668 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.713 8.391 15.338 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.773 7.687 16.941 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.133 6.809 15.544 1.00 0.00 H new ATOM 0 HD3 ARG A 16 4.979 8.533 15.265 1.00 0.00 H new ATOM 0 HE ARG A 16 4.471 8.006 18.055 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.119 8.014 15.693 1.00 0.00 H new ATOM 0 HH12 ARG A 16 8.358 8.359 16.905 1.00 0.00 H new ATOM 0 HH21 ARG A 16 6.073 8.451 19.621 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.764 8.607 19.134 1.00 0.00 H new ATOM 199 N ILE A 17 1.717 7.401 12.460 1.00 0.00 N ATOM 200 CA ILE A 17 1.952 7.450 11.027 1.00 0.00 C ATOM 201 C ILE A 17 3.456 7.544 10.764 1.00 0.00 C ATOM 202 O ILE A 17 4.209 8.023 11.610 1.00 0.00 O ATOM 203 CB ILE A 17 1.144 8.582 10.390 1.00 0.00 C ATOM 204 CG1 ILE A 17 -0.259 8.662 10.994 1.00 0.00 C ATOM 205 CG2 ILE A 17 1.105 8.439 8.867 1.00 0.00 C ATOM 206 CD1 ILE A 17 -1.141 7.520 10.486 1.00 0.00 C ATOM 0 H ILE A 17 1.617 8.312 12.907 1.00 0.00 H new ATOM 0 HA ILE A 17 1.602 6.534 10.552 1.00 0.00 H new ATOM 0 HB ILE A 17 1.644 9.525 10.612 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.194 8.620 12.081 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -0.714 9.619 10.739 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.524 9.256 8.440 1.00 0.00 H new ATOM 0 HG22 ILE A 17 2.121 8.470 8.472 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.642 7.488 8.603 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -2.133 7.601 10.931 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -1.224 7.580 9.401 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -0.695 6.565 10.764 1.00 0.00 H new ATOM 218 N ILE A 18 3.849 7.079 9.587 1.00 0.00 N ATOM 219 CA ILE A 18 5.250 7.104 9.202 1.00 0.00 C ATOM 220 C ILE A 18 5.361 7.493 7.726 1.00 0.00 C ATOM 221 O ILE A 18 4.404 7.348 6.968 1.00 0.00 O ATOM 222 CB ILE A 18 5.923 5.773 9.540 1.00 0.00 C ATOM 223 CG1 ILE A 18 5.090 4.593 9.033 1.00 0.00 C ATOM 224 CG2 ILE A 18 6.211 5.669 11.039 1.00 0.00 C ATOM 225 CD1 ILE A 18 5.921 3.309 9.001 1.00 0.00 C ATOM 0 H ILE A 18 3.221 6.683 8.887 1.00 0.00 H new ATOM 0 HA ILE A 18 5.789 7.860 9.773 1.00 0.00 H new ATOM 0 HB ILE A 18 6.883 5.735 9.025 1.00 0.00 H new ATOM 0 HG12 ILE A 18 4.222 4.453 9.677 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.713 4.812 8.034 1.00 0.00 H new ATOM 0 HG21 ILE A 18 6.690 4.713 11.252 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.873 6.481 11.340 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.276 5.738 11.595 1.00 0.00 H new ATOM 0 HD11 ILE A 18 5.306 2.486 8.637 1.00 0.00 H new ATOM 0 HD12 ILE A 18 6.775 3.445 8.337 1.00 0.00 H new ATOM 0 HD13 ILE A 18 6.276 3.080 10.006 1.00 0.00 H new ATOM 237 N ARG A 19 6.539 7.979 7.363 1.00 0.00 N ATOM 238 CA ARG A 19 6.789 8.390 5.992 1.00 0.00 C ATOM 239 C ARG A 19 7.430 7.246 5.204 1.00 0.00 C ATOM 240 O ARG A 19 8.623 6.981 5.347 1.00 0.00 O ATOM 241 CB ARG A 19 7.707 9.613 5.941 1.00 0.00 C ATOM 242 CG ARG A 19 7.940 10.064 4.498 1.00 0.00 C ATOM 243 CD ARG A 19 9.135 11.015 4.407 1.00 0.00 C ATOM 244 NE ARG A 19 10.389 10.240 4.275 1.00 0.00 N ATOM 245 CZ ARG A 19 11.570 10.775 3.936 1.00 0.00 C ATOM 246 NH1 ARG A 19 11.665 12.089 3.692 1.00 0.00 N ATOM 247 NH2 ARG A 19 12.656 9.995 3.840 1.00 0.00 N ATOM 0 H ARG A 19 7.331 8.097 7.995 1.00 0.00 H new ATOM 0 HA ARG A 19 5.830 8.652 5.545 1.00 0.00 H new ATOM 0 HB2 ARG A 19 7.265 10.428 6.514 1.00 0.00 H new ATOM 0 HB3 ARG A 19 8.662 9.375 6.410 1.00 0.00 H new ATOM 0 HG2 ARG A 19 8.114 9.194 3.865 1.00 0.00 H new ATOM 0 HG3 ARG A 19 7.046 10.560 4.119 1.00 0.00 H new ATOM 0 HD2 ARG A 19 9.017 11.680 3.551 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.178 11.644 5.296 1.00 0.00 H new ATOM 0 HE ARG A 19 10.352 9.236 4.453 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.838 12.682 3.764 1.00 0.00 H new ATOM 0 HH12 ARG A 19 12.564 12.496 3.434 1.00 0.00 H new ATOM 0 HH21 ARG A 19 12.583 8.995 4.025 1.00 0.00 H new ATOM 0 HH22 ARG A 19 13.555 10.402 3.582 1.00 0.00 H new ATOM 261 N VAL A 20 6.611 6.598 4.389 1.00 0.00 N ATOM 262 CA VAL A 20 7.083 5.489 3.578 1.00 0.00 C ATOM 263 C VAL A 20 7.213 5.945 2.123 1.00 0.00 C ATOM 264 O VAL A 20 6.235 6.380 1.516 1.00 0.00 O ATOM 265 CB VAL A 20 6.155 4.285 3.746 1.00 0.00 C ATOM 266 CG1 VAL A 20 6.623 3.107 2.888 1.00 0.00 C ATOM 267 CG2 VAL A 20 6.043 3.880 5.218 1.00 0.00 C ATOM 0 H VAL A 20 5.622 6.820 4.273 1.00 0.00 H new ATOM 0 HA VAL A 20 8.071 5.169 3.908 1.00 0.00 H new ATOM 0 HB VAL A 20 5.163 4.577 3.402 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.946 2.264 3.026 1.00 0.00 H new ATOM 0 HG12 VAL A 20 6.627 3.401 1.838 1.00 0.00 H new ATOM 0 HG13 VAL A 20 7.630 2.816 3.188 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.377 3.022 5.310 1.00 0.00 H new ATOM 0 HG22 VAL A 20 7.030 3.616 5.599 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.642 4.713 5.795 1.00 0.00 H new ATOM 277 N SER A 21 8.427 5.830 1.606 1.00 0.00 N ATOM 278 CA SER A 21 8.697 6.225 0.234 1.00 0.00 C ATOM 279 C SER A 21 8.165 5.163 -0.731 1.00 0.00 C ATOM 280 O SER A 21 8.677 4.046 -0.773 1.00 0.00 O ATOM 281 CB SER A 21 10.194 6.444 0.008 1.00 0.00 C ATOM 282 OG SER A 21 10.591 7.778 0.315 1.00 0.00 O ATOM 0 H SER A 21 9.235 5.469 2.113 1.00 0.00 H new ATOM 0 HA SER A 21 8.186 7.169 0.044 1.00 0.00 H new ATOM 0 HB2 SER A 21 10.760 5.746 0.625 1.00 0.00 H new ATOM 0 HB3 SER A 21 10.440 6.222 -1.030 1.00 0.00 H new ATOM 0 HG SER A 21 11.554 7.877 0.159 1.00 0.00 H new ATOM 288 N VAL A 22 7.143 5.550 -1.481 1.00 0.00 N ATOM 289 CA VAL A 22 6.536 4.646 -2.442 1.00 0.00 C ATOM 290 C VAL A 22 7.223 4.814 -3.799 1.00 0.00 C ATOM 291 O VAL A 22 7.218 5.904 -4.370 1.00 0.00 O ATOM 292 CB VAL A 22 5.026 4.883 -2.503 1.00 0.00 C ATOM 293 CG1 VAL A 22 4.416 4.222 -3.741 1.00 0.00 C ATOM 294 CG2 VAL A 22 4.342 4.393 -1.226 1.00 0.00 C ATOM 0 H VAL A 22 6.720 6.478 -1.442 1.00 0.00 H new ATOM 0 HA VAL A 22 6.676 3.610 -2.133 1.00 0.00 H new ATOM 0 HB VAL A 22 4.859 5.957 -2.581 1.00 0.00 H new ATOM 0 HG11 VAL A 22 3.342 4.406 -3.760 1.00 0.00 H new ATOM 0 HG12 VAL A 22 4.871 4.640 -4.639 1.00 0.00 H new ATOM 0 HG13 VAL A 22 4.600 3.148 -3.708 1.00 0.00 H new ATOM 0 HG21 VAL A 22 3.269 4.573 -1.296 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.523 3.325 -1.103 1.00 0.00 H new ATOM 0 HG23 VAL A 22 4.745 4.931 -0.368 1.00 0.00 H new ATOM 304 N LYS A 23 7.797 3.719 -4.276 1.00 0.00 N ATOM 305 CA LYS A 23 8.487 3.732 -5.555 1.00 0.00 C ATOM 306 C LYS A 23 7.562 3.165 -6.633 1.00 0.00 C ATOM 307 O LYS A 23 7.162 2.004 -6.565 1.00 0.00 O ATOM 308 CB LYS A 23 9.828 3.003 -5.448 1.00 0.00 C ATOM 309 CG LYS A 23 10.943 3.805 -6.121 1.00 0.00 C ATOM 310 CD LYS A 23 11.406 4.957 -5.227 1.00 0.00 C ATOM 311 CE LYS A 23 12.932 4.993 -5.125 1.00 0.00 C ATOM 312 NZ LYS A 23 13.389 6.318 -4.649 1.00 0.00 N ATOM 0 H LYS A 23 7.798 2.817 -3.800 1.00 0.00 H new ATOM 0 HA LYS A 23 8.729 4.754 -5.848 1.00 0.00 H new ATOM 0 HB2 LYS A 23 10.075 2.840 -4.399 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.750 2.020 -5.913 1.00 0.00 H new ATOM 0 HG2 LYS A 23 11.786 3.149 -6.341 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.588 4.199 -7.073 1.00 0.00 H new ATOM 0 HD2 LYS A 23 11.042 5.903 -5.629 1.00 0.00 H new ATOM 0 HD3 LYS A 23 10.974 4.846 -4.232 1.00 0.00 H new ATOM 0 HE2 LYS A 23 13.275 4.216 -4.441 1.00 0.00 H new ATOM 0 HE3 LYS A 23 13.373 4.778 -6.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 14.427 6.325 -4.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 13.078 7.053 -5.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 12.984 6.508 -3.710 1.00 0.00 H new ATOM 326 N THR A 24 7.249 4.010 -7.604 1.00 0.00 N ATOM 327 CA THR A 24 6.379 3.608 -8.696 1.00 0.00 C ATOM 328 C THR A 24 7.183 3.452 -9.989 1.00 0.00 C ATOM 329 O THR A 24 8.255 4.037 -10.132 1.00 0.00 O ATOM 330 CB THR A 24 5.249 4.634 -8.803 1.00 0.00 C ATOM 331 OG1 THR A 24 5.882 5.792 -9.341 1.00 0.00 O ATOM 332 CG2 THR A 24 4.740 5.089 -7.434 1.00 0.00 C ATOM 0 H THR A 24 7.583 4.972 -7.657 1.00 0.00 H new ATOM 0 HA THR A 24 5.933 2.631 -8.508 1.00 0.00 H new ATOM 0 HB THR A 24 4.424 4.207 -9.373 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.579 6.100 -8.725 1.00 0.00 H new ATOM 0 HG21 THR A 24 3.939 5.816 -7.567 1.00 0.00 H new ATOM 0 HG22 THR A 24 4.361 4.229 -6.882 1.00 0.00 H new ATOM 0 HG23 THR A 24 5.557 5.547 -6.876 1.00 0.00 H new ATOM 340 N PRO A 25 6.619 2.638 -10.921 1.00 0.00 N ATOM 341 CA PRO A 25 7.271 2.397 -12.197 1.00 0.00 C ATOM 342 C PRO A 25 7.133 3.609 -13.121 1.00 0.00 C ATOM 343 O PRO A 25 6.628 3.490 -14.236 1.00 0.00 O ATOM 344 CB PRO A 25 6.603 1.149 -12.751 1.00 0.00 C ATOM 345 CG PRO A 25 5.294 1.006 -11.993 1.00 0.00 C ATOM 346 CD PRO A 25 5.350 1.928 -10.786 1.00 0.00 C ATOM 0 HA PRO A 25 8.346 2.247 -12.098 1.00 0.00 H new ATOM 0 HB2 PRO A 25 6.426 1.244 -13.822 1.00 0.00 H new ATOM 0 HB3 PRO A 25 7.235 0.272 -12.609 1.00 0.00 H new ATOM 0 HG2 PRO A 25 4.452 1.267 -12.634 1.00 0.00 H new ATOM 0 HG3 PRO A 25 5.147 -0.027 -11.678 1.00 0.00 H new ATOM 0 HD2 PRO A 25 4.508 2.620 -10.777 1.00 0.00 H new ATOM 0 HD3 PRO A 25 5.309 1.364 -9.854 1.00 0.00 H new ATOM 354 N GLN A 26 7.590 4.749 -12.622 1.00 0.00 N ATOM 355 CA GLN A 26 7.523 5.981 -13.388 1.00 0.00 C ATOM 356 C GLN A 26 8.128 7.137 -12.588 1.00 0.00 C ATOM 357 O GLN A 26 9.027 7.826 -13.068 1.00 0.00 O ATOM 358 CB GLN A 26 6.084 6.294 -13.800 1.00 0.00 C ATOM 359 CG GLN A 26 5.939 6.303 -15.323 1.00 0.00 C ATOM 360 CD GLN A 26 4.612 6.938 -15.744 1.00 0.00 C ATOM 361 OE1 GLN A 26 4.284 8.053 -15.376 1.00 0.00 O ATOM 362 NE2 GLN A 26 3.870 6.167 -16.534 1.00 0.00 N ATOM 0 H GLN A 26 8.008 4.844 -11.696 1.00 0.00 H new ATOM 0 HA GLN A 26 8.106 5.851 -14.300 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.410 5.552 -13.371 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.789 7.263 -13.397 1.00 0.00 H new ATOM 0 HG2 GLN A 26 6.767 6.855 -15.767 1.00 0.00 H new ATOM 0 HG3 GLN A 26 5.995 5.283 -15.703 1.00 0.00 H new ATOM 0 HE21 GLN A 26 4.205 5.242 -16.805 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.966 6.501 -16.869 1.00 0.00 H new ATOM 371 N ASP A 27 7.611 7.313 -11.381 1.00 0.00 N ATOM 372 CA ASP A 27 8.089 8.373 -10.510 1.00 0.00 C ATOM 373 C ASP A 27 8.183 7.846 -9.076 1.00 0.00 C ATOM 374 O ASP A 27 8.083 6.642 -8.846 1.00 0.00 O ATOM 375 CB ASP A 27 7.128 9.564 -10.514 1.00 0.00 C ATOM 376 CG ASP A 27 7.791 10.928 -10.716 1.00 0.00 C ATOM 377 OD1 ASP A 27 8.800 10.966 -11.453 1.00 0.00 O ATOM 378 OD2 ASP A 27 7.273 11.903 -10.129 1.00 0.00 O ATOM 0 H ASP A 27 6.866 6.739 -10.986 1.00 0.00 H new ATOM 0 HA ASP A 27 9.064 8.695 -10.875 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.391 9.414 -11.303 1.00 0.00 H new ATOM 0 HB3 ASP A 27 6.585 9.577 -9.569 1.00 0.00 H new ATOM 383 N CYS A 28 8.373 8.774 -8.150 1.00 0.00 N ATOM 384 CA CYS A 28 8.482 8.418 -6.745 1.00 0.00 C ATOM 385 C CYS A 28 7.465 9.248 -5.960 1.00 0.00 C ATOM 386 O CYS A 28 7.245 10.419 -6.266 1.00 0.00 O ATOM 387 CB CYS A 28 9.906 8.614 -6.221 1.00 0.00 C ATOM 388 SG CYS A 28 10.253 10.397 -6.002 1.00 0.00 S ATOM 0 H CYS A 28 8.454 9.772 -8.345 1.00 0.00 H new ATOM 0 HA CYS A 28 8.261 7.358 -6.617 1.00 0.00 H new ATOM 0 HB2 CYS A 28 10.028 8.092 -5.272 1.00 0.00 H new ATOM 0 HB3 CYS A 28 10.622 8.179 -6.918 1.00 0.00 H new ATOM 0 HG CYS A 28 9.144 11.070 -6.096 1.00 0.00 H new ATOM 394 N HIS A 29 6.872 8.609 -4.962 1.00 0.00 N ATOM 395 CA HIS A 29 5.884 9.274 -4.130 1.00 0.00 C ATOM 396 C HIS A 29 6.119 8.909 -2.663 1.00 0.00 C ATOM 397 O HIS A 29 6.784 7.918 -2.364 1.00 0.00 O ATOM 398 CB HIS A 29 4.466 8.945 -4.602 1.00 0.00 C ATOM 399 CG HIS A 29 3.439 9.989 -4.236 1.00 0.00 C ATOM 400 ND1 HIS A 29 2.804 10.018 -3.006 1.00 0.00 N ATOM 401 CD2 HIS A 29 2.944 11.041 -4.949 1.00 0.00 C ATOM 402 CE1 HIS A 29 1.966 11.044 -2.992 1.00 0.00 C ATOM 403 NE2 HIS A 29 2.054 11.677 -4.197 1.00 0.00 N ATOM 0 H HIS A 29 7.057 7.638 -4.711 1.00 0.00 H new ATOM 0 HA HIS A 29 5.994 10.354 -4.222 1.00 0.00 H new ATOM 0 HB2 HIS A 29 4.474 8.822 -5.685 1.00 0.00 H new ATOM 0 HB3 HIS A 29 4.165 7.988 -4.175 1.00 0.00 H new ATOM 0 HD1 HIS A 29 2.956 9.361 -2.241 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.228 11.311 -5.955 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.325 11.329 -2.171 1.00 0.00 H new ATOM 411 N GLU A 30 5.562 9.730 -1.785 1.00 0.00 N ATOM 412 CA GLU A 30 5.702 9.507 -0.356 1.00 0.00 C ATOM 413 C GLU A 30 4.326 9.424 0.306 1.00 0.00 C ATOM 414 O GLU A 30 3.546 10.373 0.245 1.00 0.00 O ATOM 415 CB GLU A 30 6.556 10.601 0.288 1.00 0.00 C ATOM 416 CG GLU A 30 5.885 11.969 0.156 1.00 0.00 C ATOM 417 CD GLU A 30 6.910 13.051 -0.194 1.00 0.00 C ATOM 418 OE1 GLU A 30 7.362 13.048 -1.359 1.00 0.00 O ATOM 419 OE2 GLU A 30 7.217 13.856 0.712 1.00 0.00 O ATOM 0 H GLU A 30 5.012 10.552 -2.036 1.00 0.00 H new ATOM 0 HA GLU A 30 6.213 8.556 -0.205 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.715 10.370 1.341 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.538 10.626 -0.185 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.116 11.928 -0.616 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.385 12.225 1.090 1.00 0.00 H new ATOM 426 N PHE A 31 4.070 8.280 0.924 1.00 0.00 N ATOM 427 CA PHE A 31 2.801 8.062 1.598 1.00 0.00 C ATOM 428 C PHE A 31 2.978 8.068 3.117 1.00 0.00 C ATOM 429 O PHE A 31 4.032 7.687 3.624 1.00 0.00 O ATOM 430 CB PHE A 31 2.294 6.686 1.161 1.00 0.00 C ATOM 431 CG PHE A 31 1.679 6.665 -0.240 1.00 0.00 C ATOM 432 CD1 PHE A 31 2.457 6.911 -1.328 1.00 0.00 C ATOM 433 CD2 PHE A 31 0.354 6.401 -0.397 1.00 0.00 C ATOM 434 CE1 PHE A 31 1.886 6.891 -2.628 1.00 0.00 C ATOM 435 CE2 PHE A 31 -0.217 6.381 -1.697 1.00 0.00 C ATOM 436 CZ PHE A 31 0.561 6.627 -2.785 1.00 0.00 C ATOM 0 H PHE A 31 4.719 7.495 0.972 1.00 0.00 H new ATOM 0 HA PHE A 31 2.101 8.856 1.338 1.00 0.00 H new ATOM 0 HB2 PHE A 31 3.122 5.978 1.194 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.550 6.340 1.878 1.00 0.00 H new ATOM 0 HD1 PHE A 31 3.509 7.122 -1.203 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.264 6.207 0.467 1.00 0.00 H new ATOM 0 HE1 PHE A 31 2.504 7.085 -3.492 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -1.269 6.170 -1.822 1.00 0.00 H new ATOM 0 HZ PHE A 31 0.127 6.613 -3.774 1.00 0.00 H new ATOM 446 N PHE A 32 1.931 8.504 3.802 1.00 0.00 N ATOM 447 CA PHE A 32 1.958 8.565 5.253 1.00 0.00 C ATOM 448 C PHE A 32 0.747 7.848 5.854 1.00 0.00 C ATOM 449 O PHE A 32 -0.356 8.393 5.871 1.00 0.00 O ATOM 450 CB PHE A 32 1.904 10.044 5.640 1.00 0.00 C ATOM 451 CG PHE A 32 3.242 10.773 5.499 1.00 0.00 C ATOM 452 CD1 PHE A 32 3.671 11.176 4.273 1.00 0.00 C ATOM 453 CD2 PHE A 32 4.002 11.018 6.599 1.00 0.00 C ATOM 454 CE1 PHE A 32 4.912 11.853 4.142 1.00 0.00 C ATOM 455 CE2 PHE A 32 5.244 11.695 6.468 1.00 0.00 C ATOM 456 CZ PHE A 32 5.672 12.098 5.242 1.00 0.00 C ATOM 0 H PHE A 32 1.058 8.819 3.378 1.00 0.00 H new ATOM 0 HA PHE A 32 2.858 8.079 5.629 1.00 0.00 H new ATOM 0 HB2 PHE A 32 1.162 10.545 5.018 1.00 0.00 H new ATOM 0 HB3 PHE A 32 1.564 10.127 6.672 1.00 0.00 H new ATOM 0 HD1 PHE A 32 3.067 10.981 3.399 1.00 0.00 H new ATOM 0 HD2 PHE A 32 3.662 10.698 7.573 1.00 0.00 H new ATOM 0 HE1 PHE A 32 5.252 12.173 3.168 1.00 0.00 H new ATOM 0 HE2 PHE A 32 5.848 11.890 7.342 1.00 0.00 H new ATOM 0 HZ PHE A 32 6.616 12.613 5.142 1.00 0.00 H new ATOM 466 N LEU A 33 0.993 6.638 6.333 1.00 0.00 N ATOM 467 CA LEU A 33 -0.063 5.841 6.934 1.00 0.00 C ATOM 468 C LEU A 33 0.459 5.196 8.219 1.00 0.00 C ATOM 469 O LEU A 33 1.666 5.161 8.455 1.00 0.00 O ATOM 470 CB LEU A 33 -0.618 4.836 5.922 1.00 0.00 C ATOM 471 CG LEU A 33 0.334 3.715 5.499 1.00 0.00 C ATOM 472 CD1 LEU A 33 1.679 4.282 5.040 1.00 0.00 C ATOM 473 CD2 LEU A 33 0.499 2.685 6.618 1.00 0.00 C ATOM 0 H LEU A 33 1.909 6.189 6.317 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.905 6.474 7.214 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.516 4.384 6.344 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.925 5.381 5.029 1.00 0.00 H new ATOM 0 HG LEU A 33 -0.105 3.197 4.646 1.00 0.00 H new ATOM 0 HD11 LEU A 33 2.337 3.465 4.745 1.00 0.00 H new ATOM 0 HD12 LEU A 33 1.523 4.947 4.190 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.137 4.839 5.857 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.180 1.899 6.292 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.905 3.173 7.504 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.471 2.248 6.856 1.00 0.00 H new ATOM 485 N ALA A 34 -0.476 4.700 9.016 1.00 0.00 N ATOM 486 CA ALA A 34 -0.126 4.058 10.272 1.00 0.00 C ATOM 487 C ALA A 34 1.074 3.134 10.049 1.00 0.00 C ATOM 488 O ALA A 34 1.098 2.362 9.092 1.00 0.00 O ATOM 489 CB ALA A 34 -1.343 3.310 10.820 1.00 0.00 C ATOM 0 H ALA A 34 -1.476 4.730 8.816 1.00 0.00 H new ATOM 0 HA ALA A 34 0.162 4.801 11.016 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -1.080 2.829 11.762 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -2.158 4.014 10.987 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -1.659 2.554 10.102 1.00 0.00 H new ATOM 495 N GLU A 35 2.040 3.245 10.949 1.00 0.00 N ATOM 496 CA GLU A 35 3.239 2.429 10.864 1.00 0.00 C ATOM 497 C GLU A 35 2.899 0.957 11.105 1.00 0.00 C ATOM 498 O GLU A 35 3.655 0.069 10.713 1.00 0.00 O ATOM 499 CB GLU A 35 4.304 2.915 11.849 1.00 0.00 C ATOM 500 CG GLU A 35 3.729 3.036 13.262 1.00 0.00 C ATOM 501 CD GLU A 35 4.684 2.436 14.296 1.00 0.00 C ATOM 502 OE1 GLU A 35 5.105 1.279 14.075 1.00 0.00 O ATOM 503 OE2 GLU A 35 4.972 3.147 15.283 1.00 0.00 O ATOM 0 H GLU A 35 2.017 3.888 11.741 1.00 0.00 H new ATOM 0 HA GLU A 35 3.650 2.526 9.859 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.145 2.221 11.853 1.00 0.00 H new ATOM 0 HB3 GLU A 35 4.690 3.882 11.525 1.00 0.00 H new ATOM 0 HG2 GLU A 35 3.547 4.085 13.496 1.00 0.00 H new ATOM 0 HG3 GLU A 35 2.767 2.526 13.312 1.00 0.00 H new ATOM 510 N ASN A 36 1.762 0.744 11.750 1.00 0.00 N ATOM 511 CA ASN A 36 1.312 -0.605 12.049 1.00 0.00 C ATOM 512 C ASN A 36 0.017 -0.887 11.285 1.00 0.00 C ATOM 513 O ASN A 36 -0.948 -1.391 11.858 1.00 0.00 O ATOM 514 CB ASN A 36 1.027 -0.772 13.543 1.00 0.00 C ATOM 515 CG ASN A 36 2.120 -0.115 14.387 1.00 0.00 C ATOM 516 OD1 ASN A 36 1.659 0.722 15.312 1.00 0.00 O flip ATOM 517 ND2 ASN A 36 3.304 -0.352 14.210 1.00 0.00 N flip ATOM 0 H ASN A 36 1.138 1.483 12.074 1.00 0.00 H new ATOM 0 HA ASN A 36 2.100 -1.297 11.753 1.00 0.00 H new ATOM 0 HB2 ASN A 36 0.061 -0.329 13.784 1.00 0.00 H new ATOM 0 HB3 ASN A 36 0.961 -1.832 13.788 1.00 0.00 H new ATOM 0 HD21 ASN A 36 3.590 -1.006 13.481 1.00 0.00 H new ATOM 0 HD22 ASN A 36 4.008 0.104 14.791 1.00 0.00 H new ATOM 524 N SER A 37 0.037 -0.550 10.004 1.00 0.00 N ATOM 525 CA SER A 37 -1.124 -0.761 9.156 1.00 0.00 C ATOM 526 C SER A 37 -0.872 -1.933 8.206 1.00 0.00 C ATOM 527 O SER A 37 0.045 -1.886 7.387 1.00 0.00 O ATOM 528 CB SER A 37 -1.463 0.503 8.363 1.00 0.00 C ATOM 529 OG SER A 37 -2.780 0.970 8.641 1.00 0.00 O ATOM 0 H SER A 37 0.839 -0.132 9.532 1.00 0.00 H new ATOM 0 HA SER A 37 -1.976 -0.996 9.794 1.00 0.00 H new ATOM 0 HB2 SER A 37 -0.743 1.285 8.602 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.368 0.298 7.297 1.00 0.00 H new ATOM 0 HG SER A 37 -2.958 1.779 8.117 1.00 0.00 H new ATOM 535 N ASN A 38 -1.701 -2.956 8.346 1.00 0.00 N ATOM 536 CA ASN A 38 -1.579 -4.138 7.510 1.00 0.00 C ATOM 537 C ASN A 38 -1.237 -3.714 6.081 1.00 0.00 C ATOM 538 O ASN A 38 -1.593 -2.617 5.653 1.00 0.00 O ATOM 539 CB ASN A 38 -2.893 -4.921 7.468 1.00 0.00 C ATOM 540 CG ASN A 38 -4.093 -3.975 7.385 1.00 0.00 C ATOM 541 OD1 ASN A 38 -4.307 -3.126 8.234 1.00 0.00 O ATOM 542 ND2 ASN A 38 -4.861 -4.168 6.316 1.00 0.00 N ATOM 0 H ASN A 38 -2.460 -2.991 9.026 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.796 -4.769 7.931 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -2.894 -5.591 6.608 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -2.978 -5.544 8.358 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -5.686 -3.587 6.169 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -4.625 -4.897 5.643 1.00 0.00 H new ATOM 549 N VAL A 39 -0.549 -4.604 5.382 1.00 0.00 N ATOM 550 CA VAL A 39 -0.154 -4.336 4.010 1.00 0.00 C ATOM 551 C VAL A 39 -1.373 -3.863 3.216 1.00 0.00 C ATOM 552 O VAL A 39 -1.288 -2.901 2.454 1.00 0.00 O ATOM 553 CB VAL A 39 0.511 -5.574 3.404 1.00 0.00 C ATOM 554 CG1 VAL A 39 0.599 -5.459 1.881 1.00 0.00 C ATOM 555 CG2 VAL A 39 1.892 -5.810 4.017 1.00 0.00 C ATOM 0 H VAL A 39 -0.255 -5.512 5.740 1.00 0.00 H new ATOM 0 HA VAL A 39 0.587 -3.537 3.976 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.111 -6.437 3.639 1.00 0.00 H new ATOM 0 HG11 VAL A 39 1.076 -6.352 1.476 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.404 -5.362 1.465 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.188 -4.581 1.616 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.342 -6.696 3.569 1.00 0.00 H new ATOM 0 HG22 VAL A 39 2.527 -4.945 3.827 1.00 0.00 H new ATOM 0 HG23 VAL A 39 1.792 -5.958 5.092 1.00 0.00 H new ATOM 565 N ARG A 40 -2.480 -4.562 3.421 1.00 0.00 N ATOM 566 CA ARG A 40 -3.715 -4.226 2.734 1.00 0.00 C ATOM 567 C ARG A 40 -3.979 -2.721 2.822 1.00 0.00 C ATOM 568 O ARG A 40 -3.880 -2.010 1.823 1.00 0.00 O ATOM 569 CB ARG A 40 -4.903 -4.981 3.334 1.00 0.00 C ATOM 570 CG ARG A 40 -5.819 -5.525 2.236 1.00 0.00 C ATOM 571 CD ARG A 40 -6.781 -6.575 2.795 1.00 0.00 C ATOM 572 NE ARG A 40 -8.177 -6.208 2.470 1.00 0.00 N ATOM 573 CZ ARG A 40 -8.736 -6.374 1.263 1.00 0.00 C ATOM 574 NH1 ARG A 40 -8.021 -6.902 0.261 1.00 0.00 N ATOM 575 NH2 ARG A 40 -10.009 -6.011 1.059 1.00 0.00 N ATOM 0 H ARG A 40 -2.547 -5.360 4.053 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.603 -4.519 1.690 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -4.541 -5.803 3.951 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.468 -4.316 3.988 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -6.386 -4.707 1.792 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -5.218 -5.965 1.440 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.547 -7.554 2.376 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.659 -6.653 3.875 1.00 0.00 H new ATOM 0 HE ARG A 40 -8.750 -5.803 3.211 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.051 -7.178 0.416 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.446 -7.028 -0.658 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -10.553 -5.608 1.822 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -10.434 -6.137 0.141 1.00 0.00 H new ATOM 589 N ARG A 41 -4.310 -2.280 4.027 1.00 0.00 N ATOM 590 CA ARG A 41 -4.589 -0.873 4.258 1.00 0.00 C ATOM 591 C ARG A 41 -3.624 -0.001 3.452 1.00 0.00 C ATOM 592 O ARG A 41 -4.052 0.840 2.664 1.00 0.00 O ATOM 593 CB ARG A 41 -4.464 -0.523 5.742 1.00 0.00 C ATOM 594 CG ARG A 41 -5.739 -0.894 6.502 1.00 0.00 C ATOM 595 CD ARG A 41 -6.103 0.186 7.522 1.00 0.00 C ATOM 596 NE ARG A 41 -7.501 0.006 7.973 1.00 0.00 N ATOM 597 CZ ARG A 41 -8.575 0.284 7.222 1.00 0.00 C ATOM 598 NH1 ARG A 41 -8.418 0.757 5.978 1.00 0.00 N ATOM 599 NH2 ARG A 41 -9.806 0.089 7.714 1.00 0.00 N ATOM 0 H ARG A 41 -4.391 -2.872 4.853 1.00 0.00 H new ATOM 0 HA ARG A 41 -5.613 -0.681 3.936 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -3.613 -1.050 6.173 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -4.268 0.543 5.853 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -6.561 -1.026 5.798 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -5.599 -1.848 7.011 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -5.427 0.134 8.376 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -5.980 1.174 7.078 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.657 -0.352 8.915 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -7.481 0.905 5.603 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -9.236 0.969 5.406 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -9.926 -0.271 8.661 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -10.623 0.301 7.142 1.00 0.00 H new ATOM 613 N PHE A 42 -2.339 -0.232 3.679 1.00 0.00 N ATOM 614 CA PHE A 42 -1.309 0.522 2.984 1.00 0.00 C ATOM 615 C PHE A 42 -1.580 0.562 1.479 1.00 0.00 C ATOM 616 O PHE A 42 -1.383 1.592 0.836 1.00 0.00 O ATOM 617 CB PHE A 42 0.018 -0.199 3.232 1.00 0.00 C ATOM 618 CG PHE A 42 1.248 0.589 2.779 1.00 0.00 C ATOM 619 CD1 PHE A 42 1.110 1.863 2.323 1.00 0.00 C ATOM 620 CD2 PHE A 42 2.480 0.015 2.832 1.00 0.00 C ATOM 621 CE1 PHE A 42 2.253 2.594 1.903 1.00 0.00 C ATOM 622 CE2 PHE A 42 3.623 0.746 2.412 1.00 0.00 C ATOM 623 CZ PHE A 42 3.485 2.020 1.956 1.00 0.00 C ATOM 0 H PHE A 42 -1.988 -0.930 4.334 1.00 0.00 H new ATOM 0 HA PHE A 42 -1.289 1.549 3.350 1.00 0.00 H new ATOM 0 HB2 PHE A 42 0.109 -0.415 4.297 1.00 0.00 H new ATOM 0 HB3 PHE A 42 0.002 -1.157 2.713 1.00 0.00 H new ATOM 0 HD1 PHE A 42 0.132 2.319 2.280 1.00 0.00 H new ATOM 0 HD2 PHE A 42 2.589 -0.997 3.194 1.00 0.00 H new ATOM 0 HE1 PHE A 42 2.144 3.606 1.541 1.00 0.00 H new ATOM 0 HE2 PHE A 42 4.601 0.290 2.455 1.00 0.00 H new ATOM 0 HZ PHE A 42 4.354 2.576 1.636 1.00 0.00 H new ATOM 633 N LYS A 43 -2.028 -0.572 0.960 1.00 0.00 N ATOM 634 CA LYS A 43 -2.328 -0.680 -0.457 1.00 0.00 C ATOM 635 C LYS A 43 -3.495 0.249 -0.799 1.00 0.00 C ATOM 636 O LYS A 43 -3.396 1.065 -1.714 1.00 0.00 O ATOM 637 CB LYS A 43 -2.571 -2.140 -0.844 1.00 0.00 C ATOM 638 CG LYS A 43 -1.309 -2.980 -0.637 1.00 0.00 C ATOM 639 CD LYS A 43 -1.656 -4.461 -0.476 1.00 0.00 C ATOM 640 CE LYS A 43 -1.088 -5.285 -1.634 1.00 0.00 C ATOM 641 NZ LYS A 43 -2.155 -6.090 -2.269 1.00 0.00 N ATOM 0 H LYS A 43 -2.190 -1.424 1.496 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.475 -0.354 -1.053 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -3.386 -2.548 -0.245 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.883 -2.196 -1.887 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -0.638 -2.850 -1.486 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.776 -2.630 0.247 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -1.257 -4.831 0.469 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -2.738 -4.582 -0.435 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -0.636 -4.623 -2.372 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -0.298 -5.941 -1.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -2.197 -5.871 -3.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -1.950 -7.101 -2.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -3.069 -5.864 -1.828 1.00 0.00 H new ATOM 655 N LYS A 44 -4.574 0.094 -0.045 1.00 0.00 N ATOM 656 CA LYS A 44 -5.758 0.909 -0.257 1.00 0.00 C ATOM 657 C LYS A 44 -5.338 2.365 -0.470 1.00 0.00 C ATOM 658 O LYS A 44 -5.770 3.005 -1.427 1.00 0.00 O ATOM 659 CB LYS A 44 -6.752 0.717 0.890 1.00 0.00 C ATOM 660 CG LYS A 44 -7.675 -0.474 0.622 1.00 0.00 C ATOM 661 CD LYS A 44 -8.619 -0.713 1.802 1.00 0.00 C ATOM 662 CE LYS A 44 -9.334 -2.058 1.668 1.00 0.00 C ATOM 663 NZ LYS A 44 -10.748 -1.858 1.281 1.00 0.00 N ATOM 0 H LYS A 44 -4.653 -0.584 0.713 1.00 0.00 H new ATOM 0 HA LYS A 44 -6.282 0.593 -1.159 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -6.210 0.559 1.823 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -7.347 1.622 1.016 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -8.256 -0.292 -0.282 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -7.078 -1.368 0.443 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -8.055 -0.688 2.734 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -9.354 0.090 1.853 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -8.830 -2.671 0.921 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -9.283 -2.599 2.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -11.218 -2.782 1.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -11.230 -1.291 2.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -10.791 -1.361 0.369 1.00 0.00 H new ATOM 677 N GLN A 45 -4.502 2.845 0.438 1.00 0.00 N ATOM 678 CA GLN A 45 -4.019 4.214 0.362 1.00 0.00 C ATOM 679 C GLN A 45 -3.515 4.521 -1.050 1.00 0.00 C ATOM 680 O GLN A 45 -3.700 5.628 -1.551 1.00 0.00 O ATOM 681 CB GLN A 45 -2.927 4.469 1.402 1.00 0.00 C ATOM 682 CG GLN A 45 -3.282 5.664 2.288 1.00 0.00 C ATOM 683 CD GLN A 45 -2.097 6.624 2.416 1.00 0.00 C ATOM 684 OE1 GLN A 45 -0.969 6.041 2.812 1.00 0.00 O flip ATOM 685 NE2 GLN A 45 -2.200 7.814 2.171 1.00 0.00 N flip ATOM 0 H GLN A 45 -4.146 2.311 1.231 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.849 4.885 0.584 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -2.794 3.581 2.020 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -1.977 4.654 0.900 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -4.138 6.192 1.867 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.578 5.313 3.276 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -3.096 8.197 1.871 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -1.390 8.426 2.266 1.00 0.00 H new ATOM 694 N ILE A 46 -2.888 3.520 -1.650 1.00 0.00 N ATOM 695 CA ILE A 46 -2.355 3.669 -2.994 1.00 0.00 C ATOM 696 C ILE A 46 -3.510 3.675 -3.998 1.00 0.00 C ATOM 697 O ILE A 46 -3.566 4.529 -4.880 1.00 0.00 O ATOM 698 CB ILE A 46 -1.302 2.596 -3.275 1.00 0.00 C ATOM 699 CG1 ILE A 46 -0.122 2.719 -2.308 1.00 0.00 C ATOM 700 CG2 ILE A 46 -0.852 2.639 -4.737 1.00 0.00 C ATOM 701 CD1 ILE A 46 0.440 1.341 -1.951 1.00 0.00 C ATOM 0 H ILE A 46 -2.737 2.603 -1.230 1.00 0.00 H new ATOM 0 HA ILE A 46 -1.839 4.624 -3.095 1.00 0.00 H new ATOM 0 HB ILE A 46 -1.756 1.619 -3.106 1.00 0.00 H new ATOM 0 HG12 ILE A 46 0.660 3.329 -2.759 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -0.442 3.231 -1.401 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -0.103 1.866 -4.910 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -1.710 2.465 -5.387 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -0.422 3.616 -4.957 1.00 0.00 H new ATOM 0 HD11 ILE A 46 1.277 1.457 -1.263 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -0.338 0.742 -1.478 1.00 0.00 H new ATOM 0 HD13 ILE A 46 0.782 0.841 -2.857 1.00 0.00 H new ATOM 713 N SER A 47 -4.404 2.711 -3.828 1.00 0.00 N ATOM 714 CA SER A 47 -5.554 2.595 -4.709 1.00 0.00 C ATOM 715 C SER A 47 -6.303 3.928 -4.771 1.00 0.00 C ATOM 716 O SER A 47 -6.950 4.234 -5.771 1.00 0.00 O ATOM 717 CB SER A 47 -6.493 1.480 -4.243 1.00 0.00 C ATOM 718 OG SER A 47 -7.175 1.824 -3.040 1.00 0.00 O ATOM 0 H SER A 47 -4.355 2.004 -3.094 1.00 0.00 H new ATOM 0 HA SER A 47 -5.197 2.340 -5.707 1.00 0.00 H new ATOM 0 HB2 SER A 47 -7.222 1.269 -5.025 1.00 0.00 H new ATOM 0 HB3 SER A 47 -5.920 0.566 -4.086 1.00 0.00 H new ATOM 0 HG SER A 47 -6.622 2.439 -2.515 1.00 0.00 H new ATOM 724 N LYS A 48 -6.189 4.685 -3.689 1.00 0.00 N ATOM 725 CA LYS A 48 -6.848 5.978 -3.608 1.00 0.00 C ATOM 726 C LYS A 48 -6.185 6.944 -4.592 1.00 0.00 C ATOM 727 O LYS A 48 -6.839 7.457 -5.499 1.00 0.00 O ATOM 728 CB LYS A 48 -6.861 6.483 -2.164 1.00 0.00 C ATOM 729 CG LYS A 48 -7.869 5.701 -1.319 1.00 0.00 C ATOM 730 CD LYS A 48 -8.670 6.640 -0.414 1.00 0.00 C ATOM 731 CE LYS A 48 -9.805 5.890 0.286 1.00 0.00 C ATOM 732 NZ LYS A 48 -10.701 6.840 0.982 1.00 0.00 N ATOM 0 H LYS A 48 -5.651 4.428 -2.862 1.00 0.00 H new ATOM 0 HA LYS A 48 -7.895 5.892 -3.900 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.865 6.385 -1.732 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -7.113 7.543 -2.148 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -8.548 5.152 -1.972 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -7.345 4.963 -0.711 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -8.010 7.085 0.330 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -9.080 7.459 -1.005 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -10.373 5.314 -0.444 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -9.392 5.179 1.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -11.466 6.315 1.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -10.159 7.372 1.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -11.109 7.502 0.291 1.00 0.00 H new ATOM 746 N TYR A 49 -4.896 7.165 -4.378 1.00 0.00 N ATOM 747 CA TYR A 49 -4.138 8.061 -5.235 1.00 0.00 C ATOM 748 C TYR A 49 -3.967 7.468 -6.635 1.00 0.00 C ATOM 749 O TYR A 49 -4.512 7.991 -7.605 1.00 0.00 O ATOM 750 CB TYR A 49 -2.762 8.204 -4.583 1.00 0.00 C ATOM 751 CG TYR A 49 -1.785 9.075 -5.375 1.00 0.00 C ATOM 752 CD1 TYR A 49 -2.049 10.417 -5.558 1.00 0.00 C ATOM 753 CD2 TYR A 49 -0.640 8.518 -5.908 1.00 0.00 C ATOM 754 CE1 TYR A 49 -1.130 11.237 -6.304 1.00 0.00 C ATOM 755 CE2 TYR A 49 0.279 9.338 -6.654 1.00 0.00 C ATOM 756 CZ TYR A 49 -0.011 10.657 -6.815 1.00 0.00 C ATOM 757 OH TYR A 49 0.857 11.431 -7.520 1.00 0.00 O ATOM 0 H TYR A 49 -4.357 6.739 -3.624 1.00 0.00 H new ATOM 0 HA TYR A 49 -4.652 9.016 -5.341 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -2.886 8.629 -3.587 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -2.327 7.213 -4.455 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -2.945 10.852 -5.142 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -0.433 7.468 -5.766 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -1.325 12.289 -6.454 1.00 0.00 H new ATOM 0 HE2 TYR A 49 1.179 8.915 -7.076 1.00 0.00 H new ATOM 0 HH TYR A 49 1.611 10.884 -7.824 1.00 0.00 H new ATOM 767 N LEU A 50 -3.208 6.383 -6.694 1.00 0.00 N ATOM 768 CA LEU A 50 -2.959 5.713 -7.959 1.00 0.00 C ATOM 769 C LEU A 50 -4.271 5.595 -8.736 1.00 0.00 C ATOM 770 O LEU A 50 -4.268 5.559 -9.966 1.00 0.00 O ATOM 771 CB LEU A 50 -2.259 4.373 -7.726 1.00 0.00 C ATOM 772 CG LEU A 50 -0.730 4.397 -7.777 1.00 0.00 C ATOM 773 CD1 LEU A 50 -0.150 5.047 -6.519 1.00 0.00 C ATOM 774 CD2 LEU A 50 -0.167 2.993 -8.009 1.00 0.00 C ATOM 0 H LEU A 50 -2.758 5.952 -5.887 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.277 6.300 -8.574 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -2.564 3.991 -6.752 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -2.617 3.664 -8.473 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.426 5.010 -8.626 1.00 0.00 H new ATOM 0 HD11 LEU A 50 0.938 5.051 -6.580 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.513 6.072 -6.438 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -0.461 4.482 -5.641 1.00 0.00 H new ATOM 0 HD21 LEU A 50 0.922 3.038 -8.041 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -0.479 2.337 -7.196 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -0.542 2.602 -8.955 1.00 0.00 H new ATOM 786 N HIS A 51 -5.363 5.538 -7.987 1.00 0.00 N ATOM 787 CA HIS A 51 -6.680 5.424 -8.590 1.00 0.00 C ATOM 788 C HIS A 51 -6.797 4.083 -9.317 1.00 0.00 C ATOM 789 O HIS A 51 -7.370 4.009 -10.403 1.00 0.00 O ATOM 790 CB HIS A 51 -6.964 6.619 -9.502 1.00 0.00 C ATOM 791 CG HIS A 51 -7.330 7.883 -8.762 1.00 0.00 C ATOM 792 ND1 HIS A 51 -6.683 9.081 -8.669 1.00 0.00 N flip ATOM 793 CD2 HIS A 51 -8.483 8.003 -8.006 1.00 0.00 C flip ATOM 794 CE1 HIS A 51 -7.403 9.888 -7.899 1.00 0.00 C flip ATOM 795 NE2 HIS A 51 -8.519 9.221 -7.487 1.00 0.00 N flip ATOM 0 H HIS A 51 -5.362 5.569 -6.967 1.00 0.00 H new ATOM 0 HA HIS A 51 -7.443 5.444 -7.812 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -6.084 6.812 -10.116 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -7.776 6.360 -10.181 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -9.227 7.234 -7.863 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -7.147 10.905 -7.641 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -9.253 9.595 -6.885 1.00 0.00 H new ATOM 803 N CYS A 52 -6.246 3.055 -8.688 1.00 0.00 N ATOM 804 CA CYS A 52 -6.282 1.720 -9.260 1.00 0.00 C ATOM 805 C CYS A 52 -7.062 0.811 -8.309 1.00 0.00 C ATOM 806 O CYS A 52 -7.847 1.288 -7.492 1.00 0.00 O ATOM 807 CB CYS A 52 -4.875 1.185 -9.537 1.00 0.00 C ATOM 808 SG CYS A 52 -4.013 0.848 -7.958 1.00 0.00 S ATOM 0 H CYS A 52 -5.772 3.120 -7.787 1.00 0.00 H new ATOM 0 HA CYS A 52 -6.785 1.749 -10.227 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -4.934 0.273 -10.131 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -4.310 1.910 -10.122 1.00 0.00 H new ATOM 0 HG CYS A 52 -3.548 1.960 -7.471 1.00 0.00 H new ATOM 814 N ASN A 53 -6.818 -0.484 -8.448 1.00 0.00 N ATOM 815 CA ASN A 53 -7.488 -1.465 -7.611 1.00 0.00 C ATOM 816 C ASN A 53 -6.465 -2.122 -6.683 1.00 0.00 C ATOM 817 O ASN A 53 -5.370 -2.481 -7.116 1.00 0.00 O ATOM 818 CB ASN A 53 -8.132 -2.564 -8.459 1.00 0.00 C ATOM 819 CG ASN A 53 -9.636 -2.653 -8.191 1.00 0.00 C ATOM 820 OD1 ASN A 53 -10.194 -1.924 -7.388 1.00 0.00 O ATOM 821 ND2 ASN A 53 -10.259 -3.584 -8.908 1.00 0.00 N ATOM 0 H ASN A 53 -6.166 -0.876 -9.127 1.00 0.00 H new ATOM 0 HA ASN A 53 -8.261 -0.950 -7.041 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -7.959 -2.361 -9.516 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -7.662 -3.522 -8.237 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -11.264 -3.721 -8.803 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -9.732 -4.161 -9.563 1.00 0.00 H new ATOM 828 N ALA A 54 -6.856 -2.260 -5.425 1.00 0.00 N ATOM 829 CA ALA A 54 -5.986 -2.868 -4.433 1.00 0.00 C ATOM 830 C ALA A 54 -5.805 -4.351 -4.759 1.00 0.00 C ATOM 831 O ALA A 54 -4.902 -5.001 -4.233 1.00 0.00 O ATOM 832 CB ALA A 54 -6.570 -2.645 -3.036 1.00 0.00 C ATOM 0 H ALA A 54 -7.764 -1.961 -5.070 1.00 0.00 H new ATOM 0 HA ALA A 54 -5.000 -2.404 -4.452 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -5.917 -3.101 -2.292 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -6.650 -1.575 -2.842 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -7.559 -3.099 -2.978 1.00 0.00 H new ATOM 838 N ASP A 55 -6.678 -4.844 -5.626 1.00 0.00 N ATOM 839 CA ASP A 55 -6.625 -6.239 -6.029 1.00 0.00 C ATOM 840 C ASP A 55 -5.485 -6.434 -7.031 1.00 0.00 C ATOM 841 O ASP A 55 -5.061 -7.561 -7.282 1.00 0.00 O ATOM 842 CB ASP A 55 -7.929 -6.666 -6.707 1.00 0.00 C ATOM 843 CG ASP A 55 -7.998 -8.142 -7.104 1.00 0.00 C ATOM 844 OD1 ASP A 55 -7.462 -8.964 -6.329 1.00 0.00 O ATOM 845 OD2 ASP A 55 -8.586 -8.416 -8.172 1.00 0.00 O ATOM 0 H ASP A 55 -7.425 -4.302 -6.060 1.00 0.00 H new ATOM 0 HA ASP A 55 -6.469 -6.842 -5.135 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -8.759 -6.447 -6.035 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -8.073 -6.058 -7.600 1.00 0.00 H new ATOM 850 N ARG A 56 -5.022 -5.319 -7.576 1.00 0.00 N ATOM 851 CA ARG A 56 -3.940 -5.353 -8.544 1.00 0.00 C ATOM 852 C ARG A 56 -2.679 -4.716 -7.954 1.00 0.00 C ATOM 853 O ARG A 56 -1.638 -4.672 -8.607 1.00 0.00 O ATOM 854 CB ARG A 56 -4.324 -4.611 -9.826 1.00 0.00 C ATOM 855 CG ARG A 56 -5.591 -5.207 -10.445 1.00 0.00 C ATOM 856 CD ARG A 56 -5.256 -6.415 -11.322 1.00 0.00 C ATOM 857 NE ARG A 56 -5.794 -6.215 -12.686 1.00 0.00 N ATOM 858 CZ ARG A 56 -5.508 -7.005 -13.730 1.00 0.00 C ATOM 859 NH1 ARG A 56 -4.689 -8.053 -13.572 1.00 0.00 N ATOM 860 NH2 ARG A 56 -6.042 -6.747 -14.932 1.00 0.00 N ATOM 0 H ARG A 56 -5.377 -4.386 -7.365 1.00 0.00 H new ATOM 0 HA ARG A 56 -3.745 -6.398 -8.786 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -4.484 -3.556 -9.606 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -3.504 -4.666 -10.542 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -6.280 -5.506 -9.655 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -6.100 -4.450 -11.042 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -4.176 -6.555 -11.365 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -5.678 -7.320 -10.885 1.00 0.00 H new ATOM 0 HE ARG A 56 -6.422 -5.426 -12.841 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -4.283 -8.250 -12.657 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -4.471 -8.654 -14.367 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -6.666 -5.949 -15.052 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -5.824 -7.348 -15.727 1.00 0.00 H new ATOM 874 N LEU A 57 -2.815 -4.240 -6.725 1.00 0.00 N ATOM 875 CA LEU A 57 -1.701 -3.608 -6.040 1.00 0.00 C ATOM 876 C LEU A 57 -0.927 -4.667 -5.251 1.00 0.00 C ATOM 877 O LEU A 57 -1.525 -5.537 -4.620 1.00 0.00 O ATOM 878 CB LEU A 57 -2.191 -2.439 -5.183 1.00 0.00 C ATOM 879 CG LEU A 57 -2.694 -1.213 -5.947 1.00 0.00 C ATOM 880 CD1 LEU A 57 -3.399 -0.232 -5.008 1.00 0.00 C ATOM 881 CD2 LEU A 57 -1.556 -0.546 -6.723 1.00 0.00 C ATOM 0 H LEU A 57 -3.680 -4.279 -6.186 1.00 0.00 H new ATOM 0 HA LEU A 57 -1.007 -3.175 -6.761 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.995 -2.797 -4.540 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -1.376 -2.127 -4.530 1.00 0.00 H new ATOM 0 HG LEU A 57 -3.431 -1.545 -6.678 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.747 0.630 -5.577 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.251 -0.725 -4.540 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.702 0.099 -4.238 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -1.940 0.323 -7.257 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -0.778 -0.230 -6.028 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.138 -1.255 -7.437 1.00 0.00 H new ATOM 893 N VAL A 58 0.392 -4.557 -5.312 1.00 0.00 N ATOM 894 CA VAL A 58 1.254 -5.494 -4.612 1.00 0.00 C ATOM 895 C VAL A 58 2.257 -4.716 -3.757 1.00 0.00 C ATOM 896 O VAL A 58 2.857 -3.749 -4.223 1.00 0.00 O ATOM 897 CB VAL A 58 1.926 -6.437 -5.612 1.00 0.00 C ATOM 898 CG1 VAL A 58 2.847 -7.428 -4.899 1.00 0.00 C ATOM 899 CG2 VAL A 58 0.884 -7.169 -6.461 1.00 0.00 C ATOM 0 H VAL A 58 0.885 -3.833 -5.835 1.00 0.00 H new ATOM 0 HA VAL A 58 0.669 -6.121 -3.939 1.00 0.00 H new ATOM 0 HB VAL A 58 2.539 -5.833 -6.281 1.00 0.00 H new ATOM 0 HG11 VAL A 58 3.312 -8.086 -5.633 1.00 0.00 H new ATOM 0 HG12 VAL A 58 3.621 -6.882 -4.360 1.00 0.00 H new ATOM 0 HG13 VAL A 58 2.266 -8.023 -4.195 1.00 0.00 H new ATOM 0 HG21 VAL A 58 1.388 -7.833 -7.163 1.00 0.00 H new ATOM 0 HG22 VAL A 58 0.232 -7.754 -5.812 1.00 0.00 H new ATOM 0 HG23 VAL A 58 0.288 -6.442 -7.013 1.00 0.00 H new ATOM 909 N LEU A 59 2.407 -5.168 -2.520 1.00 0.00 N ATOM 910 CA LEU A 59 3.327 -4.527 -1.596 1.00 0.00 C ATOM 911 C LEU A 59 4.671 -5.256 -1.633 1.00 0.00 C ATOM 912 O LEU A 59 4.724 -6.476 -1.483 1.00 0.00 O ATOM 913 CB LEU A 59 2.710 -4.443 -0.199 1.00 0.00 C ATOM 914 CG LEU A 59 2.641 -3.046 0.421 1.00 0.00 C ATOM 915 CD1 LEU A 59 4.028 -2.568 0.853 1.00 0.00 C ATOM 916 CD2 LEU A 59 1.965 -2.057 -0.531 1.00 0.00 C ATOM 0 H LEU A 59 1.907 -5.970 -2.137 1.00 0.00 H new ATOM 0 HA LEU A 59 3.515 -3.497 -1.898 1.00 0.00 H new ATOM 0 HB2 LEU A 59 1.699 -4.849 -0.245 1.00 0.00 H new ATOM 0 HB3 LEU A 59 3.282 -5.087 0.469 1.00 0.00 H new ATOM 0 HG LEU A 59 2.026 -3.101 1.319 1.00 0.00 H new ATOM 0 HD11 LEU A 59 3.950 -1.573 1.290 1.00 0.00 H new ATOM 0 HD12 LEU A 59 4.437 -3.258 1.591 1.00 0.00 H new ATOM 0 HD13 LEU A 59 4.687 -2.533 -0.014 1.00 0.00 H new ATOM 0 HD21 LEU A 59 1.929 -1.072 -0.066 1.00 0.00 H new ATOM 0 HD22 LEU A 59 2.533 -2.000 -1.460 1.00 0.00 H new ATOM 0 HD23 LEU A 59 0.951 -2.394 -0.746 1.00 0.00 H new ATOM 928 N ILE A 60 5.725 -4.479 -1.832 1.00 0.00 N ATOM 929 CA ILE A 60 7.066 -5.036 -1.889 1.00 0.00 C ATOM 930 C ILE A 60 8.023 -4.131 -1.111 1.00 0.00 C ATOM 931 O ILE A 60 8.328 -3.022 -1.547 1.00 0.00 O ATOM 932 CB ILE A 60 7.486 -5.271 -3.342 1.00 0.00 C ATOM 933 CG1 ILE A 60 6.532 -6.242 -4.038 1.00 0.00 C ATOM 934 CG2 ILE A 60 8.941 -5.739 -3.422 1.00 0.00 C ATOM 935 CD1 ILE A 60 5.607 -5.503 -5.008 1.00 0.00 C ATOM 0 H ILE A 60 5.678 -3.468 -1.956 1.00 0.00 H new ATOM 0 HA ILE A 60 7.093 -6.015 -1.410 1.00 0.00 H new ATOM 0 HB ILE A 60 7.423 -4.322 -3.874 1.00 0.00 H new ATOM 0 HG12 ILE A 60 7.105 -6.995 -4.579 1.00 0.00 H new ATOM 0 HG13 ILE A 60 5.937 -6.769 -3.293 1.00 0.00 H new ATOM 0 HG21 ILE A 60 9.215 -5.899 -4.465 1.00 0.00 H new ATOM 0 HG22 ILE A 60 9.592 -4.980 -2.988 1.00 0.00 H new ATOM 0 HG23 ILE A 60 9.054 -6.672 -2.870 1.00 0.00 H new ATOM 0 HD11 ILE A 60 4.939 -6.217 -5.489 1.00 0.00 H new ATOM 0 HD12 ILE A 60 5.018 -4.768 -4.460 1.00 0.00 H new ATOM 0 HD13 ILE A 60 6.204 -4.997 -5.766 1.00 0.00 H new ATOM 947 N PHE A 61 8.472 -4.639 0.028 1.00 0.00 N ATOM 948 CA PHE A 61 9.388 -3.891 0.871 1.00 0.00 C ATOM 949 C PHE A 61 10.763 -4.561 0.917 1.00 0.00 C ATOM 950 O PHE A 61 10.908 -5.651 1.468 1.00 0.00 O ATOM 951 CB PHE A 61 8.792 -3.880 2.280 1.00 0.00 C ATOM 952 CG PHE A 61 9.803 -3.553 3.381 1.00 0.00 C ATOM 953 CD1 PHE A 61 10.201 -2.268 3.579 1.00 0.00 C ATOM 954 CD2 PHE A 61 10.304 -4.548 4.162 1.00 0.00 C ATOM 955 CE1 PHE A 61 11.140 -1.964 4.601 1.00 0.00 C ATOM 956 CE2 PHE A 61 11.242 -4.244 5.184 1.00 0.00 C ATOM 957 CZ PHE A 61 11.640 -2.959 5.382 1.00 0.00 C ATOM 0 H PHE A 61 8.218 -5.560 0.386 1.00 0.00 H new ATOM 0 HA PHE A 61 9.518 -2.883 0.476 1.00 0.00 H new ATOM 0 HB2 PHE A 61 7.983 -3.150 2.315 1.00 0.00 H new ATOM 0 HB3 PHE A 61 8.351 -4.855 2.484 1.00 0.00 H new ATOM 0 HD1 PHE A 61 9.803 -1.478 2.959 1.00 0.00 H new ATOM 0 HD2 PHE A 61 9.988 -5.569 4.005 1.00 0.00 H new ATOM 0 HE1 PHE A 61 11.457 -0.943 4.758 1.00 0.00 H new ATOM 0 HE2 PHE A 61 11.639 -5.034 5.804 1.00 0.00 H new ATOM 0 HZ PHE A 61 12.353 -2.728 6.160 1.00 0.00 H new ATOM 967 N THR A 62 11.737 -3.881 0.330 1.00 0.00 N ATOM 968 CA THR A 62 13.095 -4.398 0.297 1.00 0.00 C ATOM 969 C THR A 62 13.253 -5.408 -0.841 1.00 0.00 C ATOM 970 O THR A 62 14.339 -5.948 -1.050 1.00 0.00 O ATOM 971 CB THR A 62 13.413 -4.980 1.675 1.00 0.00 C ATOM 972 OG1 THR A 62 14.780 -4.639 1.889 1.00 0.00 O ATOM 973 CG2 THR A 62 13.405 -6.510 1.680 1.00 0.00 C ATOM 0 H THR A 62 11.613 -2.977 -0.126 1.00 0.00 H new ATOM 0 HA THR A 62 13.815 -3.606 0.089 1.00 0.00 H new ATOM 0 HB THR A 62 12.689 -4.611 2.401 1.00 0.00 H new ATOM 0 HG1 THR A 62 15.069 -4.977 2.762 1.00 0.00 H new ATOM 0 HG21 THR A 62 13.637 -6.872 2.682 1.00 0.00 H new ATOM 0 HG22 THR A 62 12.420 -6.870 1.383 1.00 0.00 H new ATOM 0 HG23 THR A 62 14.153 -6.880 0.979 1.00 0.00 H new ATOM 981 N GLY A 63 12.155 -5.633 -1.547 1.00 0.00 N ATOM 982 CA GLY A 63 12.159 -6.569 -2.659 1.00 0.00 C ATOM 983 C GLY A 63 11.339 -7.818 -2.326 1.00 0.00 C ATOM 984 O GLY A 63 11.068 -8.638 -3.202 1.00 0.00 O ATOM 0 H GLY A 63 11.256 -5.184 -1.371 1.00 0.00 H new ATOM 0 HA2 GLY A 63 11.750 -6.087 -3.547 1.00 0.00 H new ATOM 0 HA3 GLY A 63 13.184 -6.855 -2.895 1.00 0.00 H new ATOM 988 N LYS A 64 10.967 -7.923 -1.059 1.00 0.00 N ATOM 989 CA LYS A 64 10.184 -9.057 -0.600 1.00 0.00 C ATOM 990 C LYS A 64 8.703 -8.676 -0.583 1.00 0.00 C ATOM 991 O LYS A 64 8.326 -7.663 0.005 1.00 0.00 O ATOM 992 CB LYS A 64 10.706 -9.559 0.748 1.00 0.00 C ATOM 993 CG LYS A 64 12.018 -10.328 0.577 1.00 0.00 C ATOM 994 CD LYS A 64 11.770 -11.838 0.563 1.00 0.00 C ATOM 995 CE LYS A 64 11.376 -12.342 1.953 1.00 0.00 C ATOM 996 NZ LYS A 64 12.580 -12.558 2.786 1.00 0.00 N ATOM 0 H LYS A 64 11.194 -7.241 -0.336 1.00 0.00 H new ATOM 0 HA LYS A 64 10.289 -9.896 -1.288 1.00 0.00 H new ATOM 0 HB2 LYS A 64 10.860 -8.714 1.419 1.00 0.00 H new ATOM 0 HB3 LYS A 64 9.960 -10.204 1.213 1.00 0.00 H new ATOM 0 HG2 LYS A 64 12.502 -10.027 -0.352 1.00 0.00 H new ATOM 0 HG3 LYS A 64 12.700 -10.075 1.389 1.00 0.00 H new ATOM 0 HD2 LYS A 64 10.980 -12.074 -0.151 1.00 0.00 H new ATOM 0 HD3 LYS A 64 12.669 -12.355 0.226 1.00 0.00 H new ATOM 0 HE2 LYS A 64 10.718 -11.619 2.435 1.00 0.00 H new ATOM 0 HE3 LYS A 64 10.816 -13.273 1.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 12.295 -12.900 3.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 13.194 -13.264 2.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 13.098 -11.662 2.886 1.00 0.00 H new ATOM 1010 N ILE A 65 7.903 -9.507 -1.234 1.00 0.00 N ATOM 1011 CA ILE A 65 6.471 -9.269 -1.301 1.00 0.00 C ATOM 1012 C ILE A 65 5.842 -9.584 0.057 1.00 0.00 C ATOM 1013 O ILE A 65 6.157 -10.604 0.669 1.00 0.00 O ATOM 1014 CB ILE A 65 5.852 -10.050 -2.462 1.00 0.00 C ATOM 1015 CG1 ILE A 65 6.467 -9.628 -3.797 1.00 0.00 C ATOM 1016 CG2 ILE A 65 4.328 -9.912 -2.464 1.00 0.00 C ATOM 1017 CD1 ILE A 65 7.278 -10.771 -4.413 1.00 0.00 C ATOM 0 H ILE A 65 8.219 -10.346 -1.720 1.00 0.00 H new ATOM 0 HA ILE A 65 6.269 -8.219 -1.510 1.00 0.00 H new ATOM 0 HB ILE A 65 6.080 -11.107 -2.323 1.00 0.00 H new ATOM 0 HG12 ILE A 65 5.678 -9.325 -4.485 1.00 0.00 H new ATOM 0 HG13 ILE A 65 7.110 -8.761 -3.647 1.00 0.00 H new ATOM 0 HG21 ILE A 65 3.913 -10.476 -3.299 1.00 0.00 H new ATOM 0 HG22 ILE A 65 3.926 -10.300 -1.528 1.00 0.00 H new ATOM 0 HG23 ILE A 65 4.058 -8.861 -2.566 1.00 0.00 H new ATOM 0 HD11 ILE A 65 7.704 -10.445 -5.362 1.00 0.00 H new ATOM 0 HD12 ILE A 65 8.081 -11.055 -3.733 1.00 0.00 H new ATOM 0 HD13 ILE A 65 6.627 -11.628 -4.584 1.00 0.00 H new ATOM 1029 N LEU A 66 4.965 -8.690 0.489 1.00 0.00 N ATOM 1030 CA LEU A 66 4.289 -8.861 1.764 1.00 0.00 C ATOM 1031 C LEU A 66 2.878 -9.400 1.521 1.00 0.00 C ATOM 1032 O LEU A 66 2.518 -9.719 0.388 1.00 0.00 O ATOM 1033 CB LEU A 66 4.319 -7.557 2.565 1.00 0.00 C ATOM 1034 CG LEU A 66 5.583 -6.709 2.418 1.00 0.00 C ATOM 1035 CD1 LEU A 66 5.273 -5.224 2.616 1.00 0.00 C ATOM 1036 CD2 LEU A 66 6.684 -7.196 3.363 1.00 0.00 C ATOM 0 H LEU A 66 4.707 -7.845 -0.021 1.00 0.00 H new ATOM 0 HA LEU A 66 4.811 -9.597 2.376 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.463 -6.952 2.268 1.00 0.00 H new ATOM 0 HB3 LEU A 66 4.188 -7.799 3.620 1.00 0.00 H new ATOM 0 HG LEU A 66 5.957 -6.827 1.401 1.00 0.00 H new ATOM 0 HD11 LEU A 66 6.189 -4.643 2.506 1.00 0.00 H new ATOM 0 HD12 LEU A 66 4.547 -4.901 1.870 1.00 0.00 H new ATOM 0 HD13 LEU A 66 4.862 -5.068 3.613 1.00 0.00 H new ATOM 0 HD21 LEU A 66 7.572 -6.576 3.238 1.00 0.00 H new ATOM 0 HD22 LEU A 66 6.336 -7.127 4.394 1.00 0.00 H new ATOM 0 HD23 LEU A 66 6.930 -8.232 3.131 1.00 0.00 H new ATOM 1048 N ARG A 67 2.117 -9.486 2.602 1.00 0.00 N ATOM 1049 CA ARG A 67 0.753 -9.982 2.520 1.00 0.00 C ATOM 1050 C ARG A 67 -0.196 -9.052 3.279 1.00 0.00 C ATOM 1051 O ARG A 67 0.167 -8.501 4.317 1.00 0.00 O ATOM 1052 CB ARG A 67 0.645 -11.394 3.098 1.00 0.00 C ATOM 1053 CG ARG A 67 1.379 -12.406 2.217 1.00 0.00 C ATOM 1054 CD ARG A 67 0.686 -12.557 0.861 1.00 0.00 C ATOM 1055 NE ARG A 67 1.017 -13.871 0.267 1.00 0.00 N ATOM 1056 CZ ARG A 67 0.496 -14.330 -0.879 1.00 0.00 C ATOM 1057 NH1 ARG A 67 -0.383 -13.584 -1.562 1.00 0.00 N ATOM 1058 NH2 ARG A 67 0.855 -15.535 -1.342 1.00 0.00 N ATOM 0 H ARG A 67 2.419 -9.221 3.540 1.00 0.00 H new ATOM 0 HA ARG A 67 0.473 -10.011 1.467 1.00 0.00 H new ATOM 0 HB2 ARG A 67 1.064 -11.412 4.104 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -0.404 -11.676 3.185 1.00 0.00 H new ATOM 0 HG2 ARG A 67 2.410 -12.084 2.069 1.00 0.00 H new ATOM 0 HG3 ARG A 67 1.416 -13.372 2.720 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -0.393 -12.465 0.983 1.00 0.00 H new ATOM 0 HD3 ARG A 67 1.000 -11.756 0.191 1.00 0.00 H new ATOM 0 HE ARG A 67 1.683 -14.465 0.761 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -0.656 -12.666 -1.210 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -0.779 -13.934 -2.434 1.00 0.00 H new ATOM 0 HH21 ARG A 67 1.525 -16.102 -0.822 1.00 0.00 H new ATOM 0 HH22 ARG A 67 0.459 -15.885 -2.214 1.00 0.00 H new ATOM 1072 N ASP A 68 -1.394 -8.907 2.731 1.00 0.00 N ATOM 1073 CA ASP A 68 -2.398 -8.054 3.344 1.00 0.00 C ATOM 1074 C ASP A 68 -2.581 -8.459 4.808 1.00 0.00 C ATOM 1075 O ASP A 68 -3.067 -7.671 5.618 1.00 0.00 O ATOM 1076 CB ASP A 68 -3.748 -8.200 2.641 1.00 0.00 C ATOM 1077 CG ASP A 68 -4.012 -9.576 2.027 1.00 0.00 C ATOM 1078 OD1 ASP A 68 -3.444 -9.833 0.944 1.00 0.00 O ATOM 1079 OD2 ASP A 68 -4.776 -10.341 2.655 1.00 0.00 O ATOM 0 H ASP A 68 -1.692 -9.366 1.870 1.00 0.00 H new ATOM 0 HA ASP A 68 -2.058 -7.022 3.262 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -4.539 -7.981 3.358 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -3.814 -7.449 1.854 1.00 0.00 H new ATOM 1084 N GLN A 69 -2.181 -9.687 5.103 1.00 0.00 N ATOM 1085 CA GLN A 69 -2.294 -10.206 6.456 1.00 0.00 C ATOM 1086 C GLN A 69 -0.978 -10.012 7.211 1.00 0.00 C ATOM 1087 O GLN A 69 -0.622 -10.823 8.064 1.00 0.00 O ATOM 1088 CB GLN A 69 -2.707 -11.680 6.444 1.00 0.00 C ATOM 1089 CG GLN A 69 -1.711 -12.522 5.646 1.00 0.00 C ATOM 1090 CD GLN A 69 -1.847 -14.006 5.991 1.00 0.00 C ATOM 1091 OE1 GLN A 69 -2.078 -14.388 7.126 1.00 0.00 O ATOM 1092 NE2 GLN A 69 -1.692 -14.820 4.950 1.00 0.00 N ATOM 0 H GLN A 69 -1.778 -10.338 4.429 1.00 0.00 H new ATOM 0 HA GLN A 69 -3.073 -9.648 6.975 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -2.767 -12.053 7.466 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -3.702 -11.779 6.010 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -1.879 -12.376 4.579 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -0.695 -12.188 5.857 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -1.500 -14.435 4.025 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -1.765 -15.829 5.077 1.00 0.00 H new ATOM 1101 N ASP A 70 -0.292 -8.931 6.871 1.00 0.00 N ATOM 1102 CA ASP A 70 0.977 -8.619 7.507 1.00 0.00 C ATOM 1103 C ASP A 70 1.072 -7.109 7.732 1.00 0.00 C ATOM 1104 O ASP A 70 0.588 -6.324 6.918 1.00 0.00 O ATOM 1105 CB ASP A 70 2.154 -9.041 6.624 1.00 0.00 C ATOM 1106 CG ASP A 70 2.523 -10.523 6.703 1.00 0.00 C ATOM 1107 OD1 ASP A 70 2.371 -11.088 7.808 1.00 0.00 O ATOM 1108 OD2 ASP A 70 2.949 -11.058 5.657 1.00 0.00 O ATOM 0 H ASP A 70 -0.591 -8.260 6.163 1.00 0.00 H new ATOM 0 HA ASP A 70 1.023 -9.160 8.452 1.00 0.00 H new ATOM 0 HB2 ASP A 70 1.918 -8.796 5.589 1.00 0.00 H new ATOM 0 HB3 ASP A 70 3.027 -8.450 6.901 1.00 0.00 H new ATOM 1113 N ILE A 71 1.699 -6.747 8.842 1.00 0.00 N ATOM 1114 CA ILE A 71 1.864 -5.345 9.185 1.00 0.00 C ATOM 1115 C ILE A 71 3.179 -4.831 8.595 1.00 0.00 C ATOM 1116 O ILE A 71 4.057 -5.619 8.245 1.00 0.00 O ATOM 1117 CB ILE A 71 1.750 -5.146 10.698 1.00 0.00 C ATOM 1118 CG1 ILE A 71 0.298 -5.282 11.160 1.00 0.00 C ATOM 1119 CG2 ILE A 71 2.365 -3.811 11.123 1.00 0.00 C ATOM 1120 CD1 ILE A 71 -0.341 -6.552 10.595 1.00 0.00 C ATOM 0 H ILE A 71 2.099 -7.401 9.515 1.00 0.00 H new ATOM 0 HA ILE A 71 1.063 -4.749 8.747 1.00 0.00 H new ATOM 0 HB ILE A 71 2.320 -5.934 11.191 1.00 0.00 H new ATOM 0 HG12 ILE A 71 0.260 -5.305 12.249 1.00 0.00 H new ATOM 0 HG13 ILE A 71 -0.272 -4.410 10.840 1.00 0.00 H new ATOM 0 HG21 ILE A 71 2.271 -3.694 12.203 1.00 0.00 H new ATOM 0 HG22 ILE A 71 3.419 -3.792 10.846 1.00 0.00 H new ATOM 0 HG23 ILE A 71 1.844 -2.995 10.623 1.00 0.00 H new ATOM 0 HD11 ILE A 71 -1.373 -6.624 10.939 1.00 0.00 H new ATOM 0 HD12 ILE A 71 -0.323 -6.515 9.506 1.00 0.00 H new ATOM 0 HD13 ILE A 71 0.217 -7.423 10.937 1.00 0.00 H new ATOM 1132 N LEU A 72 3.273 -3.513 8.501 1.00 0.00 N ATOM 1133 CA LEU A 72 4.466 -2.884 7.960 1.00 0.00 C ATOM 1134 C LEU A 72 5.608 -3.010 8.971 1.00 0.00 C ATOM 1135 O LEU A 72 6.636 -3.619 8.679 1.00 0.00 O ATOM 1136 CB LEU A 72 4.170 -1.442 7.542 1.00 0.00 C ATOM 1137 CG LEU A 72 2.750 -1.167 7.043 1.00 0.00 C ATOM 1138 CD1 LEU A 72 2.630 0.254 6.490 1.00 0.00 C ATOM 1139 CD2 LEU A 72 2.314 -2.219 6.021 1.00 0.00 C ATOM 0 H LEU A 72 2.542 -2.863 8.790 1.00 0.00 H new ATOM 0 HA LEU A 72 4.787 -3.395 7.052 1.00 0.00 H new ATOM 0 HB2 LEU A 72 4.368 -0.790 8.393 1.00 0.00 H new ATOM 0 HB3 LEU A 72 4.871 -1.161 6.756 1.00 0.00 H new ATOM 0 HG LEU A 72 2.069 -1.241 7.891 1.00 0.00 H new ATOM 0 HD11 LEU A 72 1.611 0.424 6.142 1.00 0.00 H new ATOM 0 HD12 LEU A 72 2.870 0.971 7.275 1.00 0.00 H new ATOM 0 HD13 LEU A 72 3.323 0.381 5.659 1.00 0.00 H new ATOM 0 HD21 LEU A 72 1.301 -2.000 5.683 1.00 0.00 H new ATOM 0 HD22 LEU A 72 2.993 -2.202 5.169 1.00 0.00 H new ATOM 0 HD23 LEU A 72 2.337 -3.206 6.483 1.00 0.00 H new ATOM 1151 N SER A 73 5.388 -2.424 10.139 1.00 0.00 N ATOM 1152 CA SER A 73 6.386 -2.462 11.195 1.00 0.00 C ATOM 1153 C SER A 73 6.834 -3.905 11.438 1.00 0.00 C ATOM 1154 O SER A 73 8.025 -4.208 11.372 1.00 0.00 O ATOM 1155 CB SER A 73 5.843 -1.850 12.487 1.00 0.00 C ATOM 1156 OG SER A 73 6.853 -1.729 13.485 1.00 0.00 O ATOM 0 H SER A 73 4.534 -1.920 10.377 1.00 0.00 H new ATOM 0 HA SER A 73 7.244 -1.870 10.877 1.00 0.00 H new ATOM 0 HB2 SER A 73 5.424 -0.867 12.274 1.00 0.00 H new ATOM 0 HB3 SER A 73 5.030 -2.468 12.867 1.00 0.00 H new ATOM 0 HG SER A 73 6.468 -1.333 14.294 1.00 0.00 H new ATOM 1162 N GLN A 74 5.857 -4.756 11.715 1.00 0.00 N ATOM 1163 CA GLN A 74 6.137 -6.159 11.968 1.00 0.00 C ATOM 1164 C GLN A 74 7.059 -6.721 10.885 1.00 0.00 C ATOM 1165 O GLN A 74 8.031 -7.412 11.188 1.00 0.00 O ATOM 1166 CB GLN A 74 4.842 -6.968 12.060 1.00 0.00 C ATOM 1167 CG GLN A 74 4.542 -7.675 10.736 1.00 0.00 C ATOM 1168 CD GLN A 74 3.430 -8.712 10.908 1.00 0.00 C ATOM 1169 OE1 GLN A 74 2.505 -8.370 11.801 1.00 0.00 O flip ATOM 1170 NE2 GLN A 74 3.412 -9.752 10.271 1.00 0.00 N flip ATOM 0 H GLN A 74 4.871 -4.501 11.770 1.00 0.00 H new ATOM 0 HA GLN A 74 6.647 -6.240 12.928 1.00 0.00 H new ATOM 0 HB2 GLN A 74 4.925 -7.705 12.859 1.00 0.00 H new ATOM 0 HB3 GLN A 74 4.014 -6.308 12.320 1.00 0.00 H new ATOM 0 HG2 GLN A 74 4.247 -6.941 9.986 1.00 0.00 H new ATOM 0 HG3 GLN A 74 5.445 -8.162 10.367 1.00 0.00 H new ATOM 0 HE21 GLN A 74 4.154 -9.952 9.601 1.00 0.00 H new ATOM 0 HE22 GLN A 74 2.655 -10.421 10.409 1.00 0.00 H new ATOM 1179 N ARG A 75 6.722 -6.404 9.643 1.00 0.00 N ATOM 1180 CA ARG A 75 7.508 -6.869 8.513 1.00 0.00 C ATOM 1181 C ARG A 75 8.902 -6.240 8.541 1.00 0.00 C ATOM 1182 O ARG A 75 9.888 -6.891 8.199 1.00 0.00 O ATOM 1183 CB ARG A 75 6.826 -6.521 7.188 1.00 0.00 C ATOM 1184 CG ARG A 75 5.709 -7.517 6.868 1.00 0.00 C ATOM 1185 CD ARG A 75 6.276 -8.915 6.615 1.00 0.00 C ATOM 1186 NE ARG A 75 5.429 -9.636 5.639 1.00 0.00 N ATOM 1187 CZ ARG A 75 5.774 -10.791 5.054 1.00 0.00 C ATOM 1188 NH1 ARG A 75 6.951 -11.363 5.342 1.00 0.00 N ATOM 1189 NH2 ARG A 75 4.942 -11.374 4.180 1.00 0.00 N ATOM 0 H ARG A 75 5.916 -5.831 9.395 1.00 0.00 H new ATOM 0 HA ARG A 75 7.593 -7.953 8.592 1.00 0.00 H new ATOM 0 HB2 ARG A 75 6.415 -5.513 7.240 1.00 0.00 H new ATOM 0 HB3 ARG A 75 7.562 -6.524 6.384 1.00 0.00 H new ATOM 0 HG2 ARG A 75 5.001 -7.552 7.696 1.00 0.00 H new ATOM 0 HG3 ARG A 75 5.157 -7.180 5.990 1.00 0.00 H new ATOM 0 HD2 ARG A 75 7.296 -8.840 6.238 1.00 0.00 H new ATOM 0 HD3 ARG A 75 6.322 -9.472 7.551 1.00 0.00 H new ATOM 0 HE ARG A 75 4.526 -9.228 5.396 1.00 0.00 H new ATOM 0 HH11 ARG A 75 7.585 -10.919 6.007 1.00 0.00 H new ATOM 0 HH12 ARG A 75 7.213 -12.242 4.896 1.00 0.00 H new ATOM 0 HH21 ARG A 75 4.046 -10.938 3.960 1.00 0.00 H new ATOM 0 HH22 ARG A 75 5.205 -12.253 3.735 1.00 0.00 H new ATOM 1203 N GLY A 76 8.941 -4.981 8.953 1.00 0.00 N ATOM 1204 CA GLY A 76 10.198 -4.257 9.031 1.00 0.00 C ATOM 1205 C GLY A 76 10.017 -2.798 8.606 1.00 0.00 C ATOM 1206 O GLY A 76 10.767 -1.924 9.040 1.00 0.00 O ATOM 0 H GLY A 76 8.121 -4.444 9.236 1.00 0.00 H new ATOM 0 HA2 GLY A 76 10.583 -4.298 10.050 1.00 0.00 H new ATOM 0 HA3 GLY A 76 10.939 -4.737 8.391 1.00 0.00 H new ATOM 1210 N ILE A 77 9.019 -2.579 7.764 1.00 0.00 N ATOM 1211 CA ILE A 77 8.730 -1.241 7.276 1.00 0.00 C ATOM 1212 C ILE A 77 8.705 -0.268 8.456 1.00 0.00 C ATOM 1213 O ILE A 77 7.800 -0.319 9.288 1.00 0.00 O ATOM 1214 CB ILE A 77 7.443 -1.239 6.448 1.00 0.00 C ATOM 1215 CG1 ILE A 77 7.688 -1.813 5.052 1.00 0.00 C ATOM 1216 CG2 ILE A 77 6.830 0.162 6.392 1.00 0.00 C ATOM 1217 CD1 ILE A 77 6.395 -2.370 4.453 1.00 0.00 C ATOM 0 H ILE A 77 8.399 -3.306 7.407 1.00 0.00 H new ATOM 0 HA ILE A 77 9.516 -0.903 6.600 1.00 0.00 H new ATOM 0 HB ILE A 77 6.719 -1.888 6.940 1.00 0.00 H new ATOM 0 HG12 ILE A 77 8.089 -1.036 4.401 1.00 0.00 H new ATOM 0 HG13 ILE A 77 8.438 -2.603 5.106 1.00 0.00 H new ATOM 0 HG21 ILE A 77 5.917 0.136 5.798 1.00 0.00 H new ATOM 0 HG22 ILE A 77 6.596 0.497 7.402 1.00 0.00 H new ATOM 0 HG23 ILE A 77 7.540 0.852 5.936 1.00 0.00 H new ATOM 0 HD11 ILE A 77 6.598 -2.772 3.460 1.00 0.00 H new ATOM 0 HD12 ILE A 77 6.009 -3.163 5.094 1.00 0.00 H new ATOM 0 HD13 ILE A 77 5.656 -1.572 4.378 1.00 0.00 H new ATOM 1229 N LEU A 78 9.708 0.598 8.490 1.00 0.00 N ATOM 1230 CA LEU A 78 9.811 1.582 9.554 1.00 0.00 C ATOM 1231 C LEU A 78 9.660 2.984 8.962 1.00 0.00 C ATOM 1232 O LEU A 78 9.232 3.137 7.819 1.00 0.00 O ATOM 1233 CB LEU A 78 11.107 1.383 10.342 1.00 0.00 C ATOM 1234 CG LEU A 78 10.954 1.224 11.856 1.00 0.00 C ATOM 1235 CD1 LEU A 78 10.021 0.059 12.193 1.00 0.00 C ATOM 1236 CD2 LEU A 78 12.318 1.079 12.533 1.00 0.00 C ATOM 0 H LEU A 78 10.456 0.638 7.798 1.00 0.00 H new ATOM 0 HA LEU A 78 9.003 1.452 10.274 1.00 0.00 H new ATOM 0 HB2 LEU A 78 11.613 0.499 9.953 1.00 0.00 H new ATOM 0 HB3 LEU A 78 11.760 2.235 10.150 1.00 0.00 H new ATOM 0 HG LEU A 78 10.494 2.130 12.250 1.00 0.00 H new ATOM 0 HD11 LEU A 78 9.929 -0.032 13.275 1.00 0.00 H new ATOM 0 HD12 LEU A 78 9.038 0.243 11.760 1.00 0.00 H new ATOM 0 HD13 LEU A 78 10.430 -0.865 11.784 1.00 0.00 H new ATOM 0 HD21 LEU A 78 12.180 0.968 13.609 1.00 0.00 H new ATOM 0 HD22 LEU A 78 12.828 0.200 12.139 1.00 0.00 H new ATOM 0 HD23 LEU A 78 12.919 1.966 12.334 1.00 0.00 H new ATOM 1248 N ASP A 79 10.019 3.974 9.767 1.00 0.00 N ATOM 1249 CA ASP A 79 9.928 5.358 9.337 1.00 0.00 C ATOM 1250 C ASP A 79 11.053 5.654 8.344 1.00 0.00 C ATOM 1251 O ASP A 79 12.225 5.427 8.642 1.00 0.00 O ATOM 1252 CB ASP A 79 10.080 6.314 10.522 1.00 0.00 C ATOM 1253 CG ASP A 79 10.546 7.725 10.159 1.00 0.00 C ATOM 1254 OD1 ASP A 79 9.817 8.382 9.385 1.00 0.00 O ATOM 1255 OD2 ASP A 79 11.621 8.116 10.664 1.00 0.00 O ATOM 0 H ASP A 79 10.373 3.844 10.715 1.00 0.00 H new ATOM 0 HA ASP A 79 8.950 5.505 8.878 1.00 0.00 H new ATOM 0 HB2 ASP A 79 9.122 6.385 11.037 1.00 0.00 H new ATOM 0 HB3 ASP A 79 10.790 5.883 11.228 1.00 0.00 H new ATOM 1260 N GLY A 80 10.658 6.157 7.183 1.00 0.00 N ATOM 1261 CA GLY A 80 11.619 6.486 6.144 1.00 0.00 C ATOM 1262 C GLY A 80 12.072 5.230 5.398 1.00 0.00 C ATOM 1263 O GLY A 80 13.266 5.032 5.176 1.00 0.00 O ATOM 0 H GLY A 80 9.685 6.345 6.939 1.00 0.00 H new ATOM 0 HA2 GLY A 80 11.173 7.190 5.441 1.00 0.00 H new ATOM 0 HA3 GLY A 80 12.483 6.982 6.587 1.00 0.00 H new ATOM 1267 N SER A 81 11.095 4.413 5.032 1.00 0.00 N ATOM 1268 CA SER A 81 11.379 3.181 4.316 1.00 0.00 C ATOM 1269 C SER A 81 10.926 3.306 2.860 1.00 0.00 C ATOM 1270 O SER A 81 10.067 4.127 2.542 1.00 0.00 O ATOM 1271 CB SER A 81 10.696 1.986 4.984 1.00 0.00 C ATOM 1272 OG SER A 81 11.042 1.875 6.362 1.00 0.00 O ATOM 0 H SER A 81 10.106 4.580 5.218 1.00 0.00 H new ATOM 0 HA SER A 81 12.455 3.011 4.342 1.00 0.00 H new ATOM 0 HB2 SER A 81 9.615 2.087 4.889 1.00 0.00 H new ATOM 0 HB3 SER A 81 10.978 1.070 4.464 1.00 0.00 H new ATOM 0 HG SER A 81 10.589 2.579 6.871 1.00 0.00 H new ATOM 1278 N THR A 82 11.524 2.479 2.014 1.00 0.00 N ATOM 1279 CA THR A 82 11.192 2.487 0.600 1.00 0.00 C ATOM 1280 C THR A 82 10.414 1.223 0.227 1.00 0.00 C ATOM 1281 O THR A 82 10.900 0.111 0.424 1.00 0.00 O ATOM 1282 CB THR A 82 12.492 2.655 -0.189 1.00 0.00 C ATOM 1283 OG1 THR A 82 12.977 3.935 0.208 1.00 0.00 O ATOM 1284 CG2 THR A 82 12.250 2.799 -1.693 1.00 0.00 C ATOM 0 H THR A 82 12.236 1.799 2.281 1.00 0.00 H new ATOM 0 HA THR A 82 10.534 3.320 0.353 1.00 0.00 H new ATOM 0 HB THR A 82 13.140 1.798 -0.006 1.00 0.00 H new ATOM 0 HG1 THR A 82 13.820 4.124 -0.256 1.00 0.00 H new ATOM 0 HG21 THR A 82 13.205 2.915 -2.206 1.00 0.00 H new ATOM 0 HG22 THR A 82 11.743 1.909 -2.067 1.00 0.00 H new ATOM 0 HG23 THR A 82 11.629 3.675 -1.879 1.00 0.00 H new ATOM 1292 N VAL A 83 9.219 1.438 -0.303 1.00 0.00 N ATOM 1293 CA VAL A 83 8.369 0.330 -0.705 1.00 0.00 C ATOM 1294 C VAL A 83 8.002 0.484 -2.182 1.00 0.00 C ATOM 1295 O VAL A 83 7.585 1.558 -2.613 1.00 0.00 O ATOM 1296 CB VAL A 83 7.146 0.250 0.210 1.00 0.00 C ATOM 1297 CG1 VAL A 83 6.349 -1.030 -0.050 1.00 0.00 C ATOM 1298 CG2 VAL A 83 7.554 0.353 1.681 1.00 0.00 C ATOM 0 H VAL A 83 8.819 2.363 -0.463 1.00 0.00 H new ATOM 0 HA VAL A 83 8.900 -0.616 -0.599 1.00 0.00 H new ATOM 0 HB VAL A 83 6.501 1.098 -0.019 1.00 0.00 H new ATOM 0 HG11 VAL A 83 5.485 -1.062 0.614 1.00 0.00 H new ATOM 0 HG12 VAL A 83 6.011 -1.044 -1.086 1.00 0.00 H new ATOM 0 HG13 VAL A 83 6.982 -1.897 0.137 1.00 0.00 H new ATOM 0 HG21 VAL A 83 6.666 0.293 2.310 1.00 0.00 H new ATOM 0 HG22 VAL A 83 8.230 -0.465 1.929 1.00 0.00 H new ATOM 0 HG23 VAL A 83 8.057 1.304 1.853 1.00 0.00 H new ATOM 1308 N HIS A 84 8.170 -0.605 -2.918 1.00 0.00 N ATOM 1309 CA HIS A 84 7.861 -0.605 -4.337 1.00 0.00 C ATOM 1310 C HIS A 84 6.369 -0.875 -4.538 1.00 0.00 C ATOM 1311 O HIS A 84 5.833 -1.844 -4.003 1.00 0.00 O ATOM 1312 CB HIS A 84 8.751 -1.599 -5.087 1.00 0.00 C ATOM 1313 CG HIS A 84 10.195 -1.173 -5.192 1.00 0.00 C ATOM 1314 ND1 HIS A 84 10.683 -0.431 -6.254 1.00 0.00 N ATOM 1315 CD2 HIS A 84 11.252 -1.390 -4.357 1.00 0.00 C ATOM 1316 CE1 HIS A 84 11.976 -0.219 -6.057 1.00 0.00 C ATOM 1317 NE2 HIS A 84 12.327 -0.815 -4.881 1.00 0.00 N ATOM 0 H HIS A 84 8.517 -1.494 -2.557 1.00 0.00 H new ATOM 0 HA HIS A 84 8.076 0.376 -4.760 1.00 0.00 H new ATOM 0 HB2 HIS A 84 8.704 -2.565 -4.584 1.00 0.00 H new ATOM 0 HB3 HIS A 84 8.351 -1.743 -6.091 1.00 0.00 H new ATOM 0 HD2 HIS A 84 11.219 -1.937 -3.427 1.00 0.00 H new ATOM 0 HE1 HIS A 84 12.636 0.329 -6.712 1.00 0.00 H new ATOM 0 HE2 HIS A 84 13.261 -0.818 -4.472 1.00 0.00 H new ATOM 1325 N VAL A 85 5.741 -0.002 -5.312 1.00 0.00 N ATOM 1326 CA VAL A 85 4.321 -0.135 -5.590 1.00 0.00 C ATOM 1327 C VAL A 85 4.133 -0.801 -6.954 1.00 0.00 C ATOM 1328 O VAL A 85 4.940 -0.605 -7.861 1.00 0.00 O ATOM 1329 CB VAL A 85 3.639 1.231 -5.493 1.00 0.00 C ATOM 1330 CG1 VAL A 85 3.970 2.097 -6.710 1.00 0.00 C ATOM 1331 CG2 VAL A 85 2.126 1.078 -5.324 1.00 0.00 C ATOM 0 H VAL A 85 6.189 0.800 -5.755 1.00 0.00 H new ATOM 0 HA VAL A 85 3.845 -0.775 -4.847 1.00 0.00 H new ATOM 0 HB VAL A 85 4.025 1.736 -4.608 1.00 0.00 H new ATOM 0 HG11 VAL A 85 3.473 3.062 -6.616 1.00 0.00 H new ATOM 0 HG12 VAL A 85 5.048 2.248 -6.767 1.00 0.00 H new ATOM 0 HG13 VAL A 85 3.625 1.598 -7.616 1.00 0.00 H new ATOM 0 HG21 VAL A 85 1.666 2.064 -5.258 1.00 0.00 H new ATOM 0 HG22 VAL A 85 1.716 0.543 -6.181 1.00 0.00 H new ATOM 0 HG23 VAL A 85 1.916 0.518 -4.413 1.00 0.00 H new ATOM 1341 N VAL A 86 3.063 -1.575 -7.057 1.00 0.00 N ATOM 1342 CA VAL A 86 2.758 -2.272 -8.295 1.00 0.00 C ATOM 1343 C VAL A 86 1.282 -2.068 -8.640 1.00 0.00 C ATOM 1344 O VAL A 86 0.448 -1.915 -7.749 1.00 0.00 O ATOM 1345 CB VAL A 86 3.147 -3.746 -8.176 1.00 0.00 C ATOM 1346 CG1 VAL A 86 2.362 -4.603 -9.171 1.00 0.00 C ATOM 1347 CG2 VAL A 86 4.654 -3.933 -8.361 1.00 0.00 C ATOM 0 H VAL A 86 2.396 -1.735 -6.302 1.00 0.00 H new ATOM 0 HA VAL A 86 3.343 -1.862 -9.118 1.00 0.00 H new ATOM 0 HB VAL A 86 2.889 -4.079 -7.171 1.00 0.00 H new ATOM 0 HG11 VAL A 86 2.658 -5.647 -9.065 1.00 0.00 H new ATOM 0 HG12 VAL A 86 1.295 -4.506 -8.972 1.00 0.00 H new ATOM 0 HG13 VAL A 86 2.573 -4.267 -10.186 1.00 0.00 H new ATOM 0 HG21 VAL A 86 4.903 -4.990 -8.272 1.00 0.00 H new ATOM 0 HG22 VAL A 86 4.947 -3.573 -9.347 1.00 0.00 H new ATOM 0 HG23 VAL A 86 5.187 -3.369 -7.596 1.00 0.00 H new ATOM 1357 N VAL A 87 1.003 -2.075 -9.936 1.00 0.00 N ATOM 1358 CA VAL A 87 -0.358 -1.893 -10.409 1.00 0.00 C ATOM 1359 C VAL A 87 -0.573 -2.736 -11.668 1.00 0.00 C ATOM 1360 O VAL A 87 -0.733 -2.196 -12.761 1.00 0.00 O ATOM 1361 CB VAL A 87 -0.641 -0.406 -10.630 1.00 0.00 C ATOM 1362 CG1 VAL A 87 0.093 0.114 -11.868 1.00 0.00 C ATOM 1363 CG2 VAL A 87 -2.145 -0.143 -10.734 1.00 0.00 C ATOM 0 H VAL A 87 1.697 -2.204 -10.672 1.00 0.00 H new ATOM 0 HA VAL A 87 -1.071 -2.238 -9.661 1.00 0.00 H new ATOM 0 HB VAL A 87 -0.265 0.138 -9.764 1.00 0.00 H new ATOM 0 HG11 VAL A 87 -0.125 1.173 -12.002 1.00 0.00 H new ATOM 0 HG12 VAL A 87 1.167 -0.022 -11.738 1.00 0.00 H new ATOM 0 HG13 VAL A 87 -0.239 -0.439 -12.747 1.00 0.00 H new ATOM 0 HG21 VAL A 87 -2.318 0.922 -10.891 1.00 0.00 H new ATOM 0 HG22 VAL A 87 -2.555 -0.705 -11.573 1.00 0.00 H new ATOM 0 HG23 VAL A 87 -2.634 -0.458 -9.812 1.00 0.00 H new ATOM 1373 N ARG A 88 -0.569 -4.046 -11.472 1.00 0.00 N ATOM 1374 CA ARG A 88 -0.761 -4.969 -12.578 1.00 0.00 C ATOM 1375 C ARG A 88 -1.928 -4.511 -13.455 1.00 0.00 C ATOM 1376 O ARG A 88 -1.990 -4.846 -14.636 1.00 0.00 O ATOM 1377 CB ARG A 88 -1.037 -6.386 -12.071 1.00 0.00 C ATOM 1378 CG ARG A 88 0.148 -6.922 -11.266 1.00 0.00 C ATOM 1379 CD ARG A 88 -0.298 -8.016 -10.294 1.00 0.00 C ATOM 1380 NE ARG A 88 -0.769 -7.408 -9.030 1.00 0.00 N ATOM 1381 CZ ARG A 88 -1.390 -8.087 -8.056 1.00 0.00 C ATOM 1382 NH1 ARG A 88 -1.619 -9.400 -8.195 1.00 0.00 N ATOM 1383 NH2 ARG A 88 -1.782 -7.453 -6.942 1.00 0.00 N ATOM 0 H ARG A 88 -0.436 -4.491 -10.564 1.00 0.00 H new ATOM 0 HA ARG A 88 0.157 -4.978 -13.166 1.00 0.00 H new ATOM 0 HB2 ARG A 88 -1.933 -6.385 -11.450 1.00 0.00 H new ATOM 0 HB3 ARG A 88 -1.235 -7.046 -12.916 1.00 0.00 H new ATOM 0 HG2 ARG A 88 0.903 -7.319 -11.944 1.00 0.00 H new ATOM 0 HG3 ARG A 88 0.614 -6.107 -10.712 1.00 0.00 H new ATOM 0 HD2 ARG A 88 -1.096 -8.609 -10.742 1.00 0.00 H new ATOM 0 HD3 ARG A 88 0.530 -8.696 -10.094 1.00 0.00 H new ATOM 0 HE ARG A 88 -0.611 -6.410 -8.891 1.00 0.00 H new ATOM 0 HH11 ARG A 88 -1.321 -9.883 -9.042 1.00 0.00 H new ATOM 0 HH12 ARG A 88 -2.092 -9.917 -7.453 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -1.608 -6.454 -6.836 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -2.255 -7.970 -6.201 1.00 0.00 H new