USER MOD reduce.3.24.130724 H: found=0, std=0, add=608, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 610 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 73 THR OG1 : rot -78:sc= 0.0258 USER MOD Set 1.2: A 74 MET CE :methyl -171:sc= -1.63 (180deg=-1.83) USER MOD Set 2.1: A 47 GLN : amide:sc= -0.395 X(o=-0.39,f=-0.4) USER MOD Set 2.2: A 94 MET CE :methyl 169:sc= 0 (180deg=-0.0547) USER MOD Set 3.1: A 31 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 34 LYS NZ :NH3+ 180:sc= -0.0557 (180deg=-0.0557) USER MOD Single : A 15 THR OG1 : rot 35:sc= 0.0275 USER MOD Single : A 16 LYS NZ :NH3+ -111:sc= 0.09 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -36:sc= 0.402 USER MOD Single : A 23 ASN : amide:sc= -0.55 X(o=-0.55,f=-0.48) USER MOD Single : A 26 GLN : amide:sc= -0.413 K(o=-0.41,f=-1.6) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= -0.0624 X(o=-0.062,f=-0.062) USER MOD Single : A 37 GLN :FLIP amide:sc= -0.244 F(o=-1.4,f=-0.24) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 157:sc=-0.00377 (180deg=-0.506) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.15 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= -0.2 (180deg=-0.2) USER MOD Single : A 63 THR OG1 : rot 35:sc= 0.05 USER MOD Single : A 68 ASN : amide:sc= -0.289 X(o=-0.29,f=0) USER MOD Single : A 69 GLN : amide:sc= -0.283 X(o=-0.28,f=-0.044) USER MOD Single : A 72 GLN : amide:sc= 0 X(o=0,f=-0.025) USER MOD Single : A 79 THR OG1 : rot 180:sc= -0.0321 USER MOD Single : A 81 SER OG : rot 180:sc= -0.625 USER MOD Single : A 82 SER OG : rot 180:sc= 0 USER MOD Single : A 85 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0475) USER MOD Single : A 91 THR OG1 : rot -34:sc= 0.166 USER MOD Single : A 93 SER OG : rot 134:sc= 1.1 USER MOD Single : A 95 CYS SG : rot 68:sc= -0.877 USER MOD Single : A 99 HIS : no HD1:sc= -0.0532 X(o=-0.053,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 168 N THR A 15 -9.460 6.771 11.393 1.00 0.00 N ATOM 169 CA THR A 15 -8.266 6.661 10.565 1.00 0.00 C ATOM 170 C THR A 15 -7.477 5.400 10.902 1.00 0.00 C ATOM 171 O THR A 15 -7.348 5.030 12.070 1.00 0.00 O ATOM 172 CB THR A 15 -7.349 7.887 10.735 1.00 0.00 C ATOM 173 OG1 THR A 15 -8.024 9.069 10.290 1.00 0.00 O ATOM 174 CG2 THR A 15 -6.057 7.709 9.951 1.00 0.00 C ATOM 0 HA THR A 15 -8.603 6.610 9.530 1.00 0.00 H new ATOM 0 HB THR A 15 -7.103 7.986 11.792 1.00 0.00 H new ATOM 0 HG1 THR A 15 -8.978 9.001 10.505 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.425 8.587 10.086 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.531 6.825 10.312 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.287 7.587 8.893 1.00 0.00 H new ATOM 182 N LYS A 16 -6.951 4.744 9.874 1.00 0.00 N ATOM 183 CA LYS A 16 -6.173 3.525 10.061 1.00 0.00 C ATOM 184 C LYS A 16 -4.706 3.758 9.713 1.00 0.00 C ATOM 185 O LYS A 16 -4.375 4.675 8.963 1.00 0.00 O ATOM 186 CB LYS A 16 -6.740 2.396 9.197 1.00 0.00 C ATOM 187 CG LYS A 16 -8.151 1.987 9.581 1.00 0.00 C ATOM 188 CD LYS A 16 -8.180 1.272 10.921 1.00 0.00 C ATOM 189 CE LYS A 16 -9.601 1.112 11.438 1.00 0.00 C ATOM 190 NZ LYS A 16 -10.423 0.251 10.542 1.00 0.00 N ATOM 0 H LYS A 16 -7.049 5.036 8.902 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.239 3.239 11.111 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.733 2.710 8.153 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.085 1.528 9.273 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.787 2.871 9.626 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.564 1.335 8.811 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.716 0.291 10.821 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.589 1.832 11.646 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.577 0.678 12.438 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.068 2.093 11.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.147 0.831 10.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.811 -0.188 9.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.886 -0.492 11.103 1.00 0.00 H new ATOM 204 N GLU A 17 -3.832 2.920 10.263 1.00 0.00 N ATOM 205 CA GLU A 17 -2.401 3.036 10.010 1.00 0.00 C ATOM 206 C GLU A 17 -1.772 1.661 9.803 1.00 0.00 C ATOM 207 O GLU A 17 -2.047 0.721 10.551 1.00 0.00 O ATOM 208 CB GLU A 17 -1.711 3.755 11.171 1.00 0.00 C ATOM 209 CG GLU A 17 -2.352 5.085 11.530 1.00 0.00 C ATOM 210 CD GLU A 17 -3.564 4.926 12.427 1.00 0.00 C ATOM 211 OE1 GLU A 17 -3.463 4.198 13.436 1.00 0.00 O ATOM 212 OE2 GLU A 17 -4.613 5.529 12.119 1.00 0.00 O ATOM 0 H GLU A 17 -4.090 2.155 10.886 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.266 3.620 9.099 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.723 3.107 12.047 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.665 3.923 10.913 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.616 5.716 12.029 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.646 5.600 10.616 1.00 0.00 H new ATOM 219 N LEU A 18 -0.928 1.550 8.783 1.00 0.00 N ATOM 220 CA LEU A 18 -0.260 0.290 8.477 1.00 0.00 C ATOM 221 C LEU A 18 1.255 0.465 8.469 1.00 0.00 C ATOM 222 O LEU A 18 1.770 1.489 8.021 1.00 0.00 O ATOM 223 CB LEU A 18 -0.730 -0.243 7.122 1.00 0.00 C ATOM 224 CG LEU A 18 -0.715 -1.763 6.956 1.00 0.00 C ATOM 225 CD1 LEU A 18 -1.899 -2.390 7.676 1.00 0.00 C ATOM 226 CD2 LEU A 18 -0.724 -2.139 5.482 1.00 0.00 C ATOM 0 H LEU A 18 -0.690 2.317 8.154 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.520 -0.429 9.254 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.746 0.111 6.947 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.102 0.193 6.345 1.00 0.00 H new ATOM 0 HG LEU A 18 0.201 -2.149 7.403 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.872 -3.472 7.547 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.848 -2.150 8.738 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.827 -1.998 7.260 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.713 -3.224 5.383 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.622 -1.741 5.010 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.157 -1.722 4.995 1.00 0.00 H new ATOM 238 N VAL A 19 1.965 -0.543 8.967 1.00 0.00 N ATOM 239 CA VAL A 19 3.421 -0.502 9.014 1.00 0.00 C ATOM 240 C VAL A 19 4.019 -1.872 8.712 1.00 0.00 C ATOM 241 O VAL A 19 3.517 -2.896 9.173 1.00 0.00 O ATOM 242 CB VAL A 19 3.925 -0.027 10.390 1.00 0.00 C ATOM 243 CG1 VAL A 19 5.442 -0.104 10.459 1.00 0.00 C ATOM 244 CG2 VAL A 19 3.441 1.387 10.674 1.00 0.00 C ATOM 0 H VAL A 19 1.555 -1.398 9.343 1.00 0.00 H new ATOM 0 HA VAL A 19 3.742 0.208 8.252 1.00 0.00 H new ATOM 0 HB VAL A 19 3.517 -0.687 11.155 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.779 0.236 11.438 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.762 -1.134 10.302 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.874 0.531 9.686 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.806 1.707 11.650 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.819 2.062 9.906 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.351 1.406 10.670 1.00 0.00 H new ATOM 254 N PHE A 20 5.097 -1.882 7.934 1.00 0.00 N ATOM 255 CA PHE A 20 5.764 -3.126 7.569 1.00 0.00 C ATOM 256 C PHE A 20 7.073 -2.846 6.835 1.00 0.00 C ATOM 257 O PHE A 20 7.145 -1.951 5.993 1.00 0.00 O ATOM 258 CB PHE A 20 4.848 -3.983 6.692 1.00 0.00 C ATOM 259 CG PHE A 20 4.309 -3.253 5.495 1.00 0.00 C ATOM 260 CD1 PHE A 20 5.052 -3.164 4.329 1.00 0.00 C ATOM 261 CD2 PHE A 20 3.060 -2.655 5.537 1.00 0.00 C ATOM 262 CE1 PHE A 20 4.558 -2.494 3.226 1.00 0.00 C ATOM 263 CE2 PHE A 20 2.561 -1.983 4.437 1.00 0.00 C ATOM 264 CZ PHE A 20 3.312 -1.902 3.280 1.00 0.00 C ATOM 0 H PHE A 20 5.527 -1.043 7.545 1.00 0.00 H new ATOM 0 HA PHE A 20 5.991 -3.670 8.486 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.399 -4.861 6.354 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.014 -4.342 7.294 1.00 0.00 H new ATOM 0 HD1 PHE A 20 6.028 -3.623 4.282 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.470 -2.715 6.439 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.146 -2.434 2.322 1.00 0.00 H new ATOM 0 HE2 PHE A 20 1.585 -1.522 4.482 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.925 -1.377 2.419 1.00 0.00 H new ATOM 274 N SER A 21 8.104 -3.618 7.162 1.00 0.00 N ATOM 275 CA SER A 21 9.412 -3.451 6.538 1.00 0.00 C ATOM 276 C SER A 21 9.337 -3.725 5.039 1.00 0.00 C ATOM 277 O SER A 21 8.440 -4.425 4.568 1.00 0.00 O ATOM 278 CB SER A 21 10.434 -4.385 7.189 1.00 0.00 C ATOM 279 OG SER A 21 10.976 -3.808 8.364 1.00 0.00 O ATOM 0 H SER A 21 8.059 -4.365 7.855 1.00 0.00 H new ATOM 0 HA SER A 21 9.729 -2.419 6.686 1.00 0.00 H new ATOM 0 HB2 SER A 21 9.959 -5.336 7.432 1.00 0.00 H new ATOM 0 HB3 SER A 21 11.236 -4.601 6.483 1.00 0.00 H new ATOM 0 HG SER A 21 11.625 -4.425 8.762 1.00 0.00 H new ATOM 285 N SER A 22 10.287 -3.168 4.294 1.00 0.00 N ATOM 286 CA SER A 22 10.328 -3.349 2.848 1.00 0.00 C ATOM 287 C SER A 22 10.736 -4.775 2.489 1.00 0.00 C ATOM 288 O SER A 22 10.777 -5.144 1.317 1.00 0.00 O ATOM 289 CB SER A 22 11.303 -2.353 2.216 1.00 0.00 C ATOM 290 OG SER A 22 11.227 -2.393 0.801 1.00 0.00 O ATOM 0 H SER A 22 11.038 -2.588 4.668 1.00 0.00 H new ATOM 0 HA SER A 22 9.327 -3.167 2.456 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.078 -1.346 2.567 1.00 0.00 H new ATOM 0 HB3 SER A 22 12.320 -2.582 2.535 1.00 0.00 H new ATOM 0 HG SER A 22 11.071 -3.315 0.508 1.00 0.00 H new ATOM 296 N ASN A 23 11.037 -5.571 3.510 1.00 0.00 N ATOM 297 CA ASN A 23 11.443 -6.957 3.304 1.00 0.00 C ATOM 298 C ASN A 23 10.290 -7.911 3.600 1.00 0.00 C ATOM 299 O ASN A 23 10.497 -9.010 4.115 1.00 0.00 O ATOM 300 CB ASN A 23 12.642 -7.296 4.192 1.00 0.00 C ATOM 301 CG ASN A 23 13.266 -8.632 3.836 1.00 0.00 C ATOM 302 OD1 ASN A 23 13.355 -9.531 4.672 1.00 0.00 O ATOM 303 ND2 ASN A 23 13.701 -8.767 2.588 1.00 0.00 N ATOM 0 H ASN A 23 11.008 -5.281 4.487 1.00 0.00 H new ATOM 0 HA ASN A 23 11.729 -7.075 2.259 1.00 0.00 H new ATOM 0 HB2 ASN A 23 13.393 -6.511 4.099 1.00 0.00 H new ATOM 0 HB3 ASN A 23 12.325 -7.312 5.235 1.00 0.00 H new ATOM 0 HD21 ASN A 23 14.130 -9.643 2.289 1.00 0.00 H new ATOM 0 HD22 ASN A 23 13.606 -7.995 1.929 1.00 0.00 H new ATOM 310 N ILE A 24 9.076 -7.483 3.270 1.00 0.00 N ATOM 311 CA ILE A 24 7.891 -8.300 3.499 1.00 0.00 C ATOM 312 C ILE A 24 7.702 -9.320 2.381 1.00 0.00 C ATOM 313 O ILE A 24 7.807 -8.990 1.201 1.00 0.00 O ATOM 314 CB ILE A 24 6.622 -7.433 3.608 1.00 0.00 C ATOM 315 CG1 ILE A 24 5.386 -8.319 3.775 1.00 0.00 C ATOM 316 CG2 ILE A 24 6.481 -6.545 2.381 1.00 0.00 C ATOM 317 CD1 ILE A 24 4.210 -7.603 4.402 1.00 0.00 C ATOM 0 H ILE A 24 8.887 -6.576 2.844 1.00 0.00 H new ATOM 0 HA ILE A 24 8.046 -8.823 4.443 1.00 0.00 H new ATOM 0 HB ILE A 24 6.710 -6.794 4.487 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.089 -8.702 2.799 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.647 -9.180 4.390 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.580 -5.938 2.472 1.00 0.00 H new ATOM 0 HG22 ILE A 24 7.351 -5.893 2.302 1.00 0.00 H new ATOM 0 HG23 ILE A 24 6.411 -7.166 1.488 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.370 -8.291 4.490 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.489 -7.243 5.392 1.00 0.00 H new ATOM 0 HD13 ILE A 24 3.923 -6.758 3.776 1.00 0.00 H new ATOM 329 N GLY A 25 7.421 -10.563 2.763 1.00 0.00 N ATOM 330 CA GLY A 25 7.220 -11.612 1.781 1.00 0.00 C ATOM 331 C GLY A 25 6.053 -11.326 0.857 1.00 0.00 C ATOM 332 O GLY A 25 5.202 -10.491 1.163 1.00 0.00 O ATOM 0 H GLY A 25 7.329 -10.861 3.734 1.00 0.00 H new ATOM 0 HA2 GLY A 25 8.128 -11.730 1.189 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.049 -12.558 2.295 1.00 0.00 H new ATOM 336 N GLN A 26 6.014 -12.019 -0.277 1.00 0.00 N ATOM 337 CA GLN A 26 4.944 -11.832 -1.249 1.00 0.00 C ATOM 338 C GLN A 26 3.618 -12.353 -0.706 1.00 0.00 C ATOM 339 O GLN A 26 2.556 -11.799 -0.993 1.00 0.00 O ATOM 340 CB GLN A 26 5.286 -12.544 -2.559 1.00 0.00 C ATOM 341 CG GLN A 26 4.327 -12.224 -3.694 1.00 0.00 C ATOM 342 CD GLN A 26 4.241 -10.739 -3.985 1.00 0.00 C ATOM 343 OE1 GLN A 26 5.157 -9.979 -3.670 1.00 0.00 O ATOM 344 NE2 GLN A 26 3.137 -10.317 -4.591 1.00 0.00 N ATOM 0 H GLN A 26 6.711 -12.714 -0.545 1.00 0.00 H new ATOM 0 HA GLN A 26 4.844 -10.763 -1.439 1.00 0.00 H new ATOM 0 HB2 GLN A 26 6.297 -12.268 -2.860 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.287 -13.621 -2.388 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.648 -12.749 -4.594 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.335 -12.599 -3.443 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.403 -10.982 -4.834 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.023 -9.328 -4.813 1.00 0.00 H new ATOM 353 N HIS A 27 3.685 -13.422 0.082 1.00 0.00 N ATOM 354 CA HIS A 27 2.489 -14.018 0.666 1.00 0.00 C ATOM 355 C HIS A 27 1.913 -13.121 1.757 1.00 0.00 C ATOM 356 O HIS A 27 0.700 -13.080 1.965 1.00 0.00 O ATOM 357 CB HIS A 27 2.810 -15.398 1.241 1.00 0.00 C ATOM 358 CG HIS A 27 3.127 -16.423 0.196 1.00 0.00 C ATOM 359 ND1 HIS A 27 2.163 -17.195 -0.417 1.00 0.00 N ATOM 360 CD2 HIS A 27 4.309 -16.801 -0.344 1.00 0.00 C ATOM 361 CE1 HIS A 27 2.739 -18.004 -1.289 1.00 0.00 C ATOM 362 NE2 HIS A 27 4.041 -17.784 -1.264 1.00 0.00 N ATOM 0 H HIS A 27 4.555 -13.893 0.331 1.00 0.00 H new ATOM 0 HA HIS A 27 1.744 -14.126 -0.123 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.657 -15.311 1.922 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.961 -15.743 1.831 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.282 -16.403 -0.097 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.231 -18.723 -1.915 1.00 0.00 H new ATOM 0 HE2 HIS A 27 4.735 -18.266 -1.835 1.00 0.00 H new ATOM 371 N ASP A 28 2.790 -12.405 2.452 1.00 0.00 N ATOM 372 CA ASP A 28 2.368 -11.508 3.522 1.00 0.00 C ATOM 373 C ASP A 28 1.886 -10.176 2.956 1.00 0.00 C ATOM 374 O ASP A 28 0.806 -9.696 3.303 1.00 0.00 O ATOM 375 CB ASP A 28 3.518 -11.273 4.502 1.00 0.00 C ATOM 376 CG ASP A 28 3.030 -10.952 5.901 1.00 0.00 C ATOM 377 OD1 ASP A 28 2.130 -11.665 6.393 1.00 0.00 O ATOM 378 OD2 ASP A 28 3.547 -9.988 6.504 1.00 0.00 O ATOM 0 H ASP A 28 3.797 -12.428 2.294 1.00 0.00 H new ATOM 0 HA ASP A 28 1.540 -11.978 4.052 1.00 0.00 H new ATOM 0 HB2 ASP A 28 4.150 -12.160 4.536 1.00 0.00 H new ATOM 0 HB3 ASP A 28 4.138 -10.453 4.140 1.00 0.00 H new ATOM 383 N LEU A 29 2.694 -9.582 2.084 1.00 0.00 N ATOM 384 CA LEU A 29 2.350 -8.304 1.470 1.00 0.00 C ATOM 385 C LEU A 29 0.973 -8.367 0.817 1.00 0.00 C ATOM 386 O LEU A 29 0.168 -7.445 0.952 1.00 0.00 O ATOM 387 CB LEU A 29 3.403 -7.916 0.431 1.00 0.00 C ATOM 388 CG LEU A 29 3.220 -6.550 -0.232 1.00 0.00 C ATOM 389 CD1 LEU A 29 3.452 -5.433 0.773 1.00 0.00 C ATOM 390 CD2 LEU A 29 4.159 -6.404 -1.421 1.00 0.00 C ATOM 0 H LEU A 29 3.591 -9.965 1.786 1.00 0.00 H new ATOM 0 HA LEU A 29 2.325 -7.547 2.254 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.382 -7.937 0.910 1.00 0.00 H new ATOM 0 HB3 LEU A 29 3.413 -8.678 -0.349 1.00 0.00 H new ATOM 0 HG LEU A 29 2.194 -6.478 -0.594 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.317 -4.469 0.283 1.00 0.00 H new ATOM 0 HD12 LEU A 29 2.739 -5.526 1.592 1.00 0.00 H new ATOM 0 HD13 LEU A 29 4.466 -5.502 1.166 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.015 -5.426 -1.880 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.191 -6.498 -1.083 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.944 -7.183 -2.152 1.00 0.00 H new ATOM 402 N ASP A 30 0.709 -9.460 0.110 1.00 0.00 N ATOM 403 CA ASP A 30 -0.572 -9.644 -0.562 1.00 0.00 C ATOM 404 C ASP A 30 -1.728 -9.257 0.355 1.00 0.00 C ATOM 405 O ASP A 30 -2.507 -8.355 0.044 1.00 0.00 O ATOM 406 CB ASP A 30 -0.730 -11.097 -1.016 1.00 0.00 C ATOM 407 CG ASP A 30 -1.727 -11.244 -2.148 1.00 0.00 C ATOM 408 OD1 ASP A 30 -2.860 -10.738 -2.011 1.00 0.00 O ATOM 409 OD2 ASP A 30 -1.374 -11.867 -3.172 1.00 0.00 O ATOM 0 H ASP A 30 1.365 -10.232 -0.013 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.592 -8.993 -1.436 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.238 -11.482 -1.336 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.052 -11.706 -0.171 1.00 0.00 H new ATOM 414 N THR A 31 -1.835 -9.945 1.488 1.00 0.00 N ATOM 415 CA THR A 31 -2.896 -9.675 2.449 1.00 0.00 C ATOM 416 C THR A 31 -2.944 -8.196 2.814 1.00 0.00 C ATOM 417 O THR A 31 -4.004 -7.571 2.777 1.00 0.00 O ATOM 418 CB THR A 31 -2.713 -10.504 3.735 1.00 0.00 C ATOM 419 OG1 THR A 31 -2.578 -11.891 3.408 1.00 0.00 O ATOM 420 CG2 THR A 31 -3.894 -10.312 4.674 1.00 0.00 C ATOM 0 H THR A 31 -1.199 -10.694 1.762 1.00 0.00 H new ATOM 0 HA THR A 31 -3.834 -9.959 1.972 1.00 0.00 H new ATOM 0 HB THR A 31 -1.809 -10.160 4.238 1.00 0.00 H new ATOM 0 HG1 THR A 31 -2.460 -12.411 4.230 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.743 -10.907 5.575 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.977 -9.259 4.944 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.810 -10.632 4.177 1.00 0.00 H new ATOM 428 N LYS A 32 -1.789 -7.641 3.167 1.00 0.00 N ATOM 429 CA LYS A 32 -1.698 -6.233 3.537 1.00 0.00 C ATOM 430 C LYS A 32 -2.501 -5.364 2.574 1.00 0.00 C ATOM 431 O LYS A 32 -3.246 -4.480 2.996 1.00 0.00 O ATOM 432 CB LYS A 32 -0.236 -5.782 3.549 1.00 0.00 C ATOM 433 CG LYS A 32 0.638 -6.576 4.504 1.00 0.00 C ATOM 434 CD LYS A 32 0.598 -5.997 5.909 1.00 0.00 C ATOM 435 CE LYS A 32 1.880 -6.298 6.672 1.00 0.00 C ATOM 436 NZ LYS A 32 1.691 -6.171 8.143 1.00 0.00 N ATOM 0 H LYS A 32 -0.903 -8.145 3.205 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.116 -6.118 4.537 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.170 -5.868 2.541 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.192 -4.727 3.821 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.304 -7.613 4.527 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.666 -6.580 4.140 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.450 -4.918 5.855 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.254 -6.409 6.450 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.216 -7.307 6.435 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.665 -5.616 6.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.586 -6.384 8.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.395 -5.201 8.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.959 -6.840 8.458 1.00 0.00 H new ATOM 450 N SER A 33 -2.346 -5.624 1.280 1.00 0.00 N ATOM 451 CA SER A 33 -3.056 -4.863 0.258 1.00 0.00 C ATOM 452 C SER A 33 -4.564 -5.040 0.399 1.00 0.00 C ATOM 453 O SER A 33 -5.316 -4.065 0.428 1.00 0.00 O ATOM 454 CB SER A 33 -2.607 -5.303 -1.138 1.00 0.00 C ATOM 455 OG SER A 33 -1.196 -5.400 -1.213 1.00 0.00 O ATOM 0 H SER A 33 -1.736 -6.355 0.914 1.00 0.00 H new ATOM 0 HA SER A 33 -2.818 -3.808 0.393 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.054 -6.267 -1.380 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.966 -4.590 -1.880 1.00 0.00 H new ATOM 0 HG SER A 33 -0.935 -5.684 -2.114 1.00 0.00 H new ATOM 461 N LYS A 34 -5.002 -6.292 0.485 1.00 0.00 N ATOM 462 CA LYS A 34 -6.420 -6.599 0.624 1.00 0.00 C ATOM 463 C LYS A 34 -7.041 -5.799 1.765 1.00 0.00 C ATOM 464 O LYS A 34 -8.099 -5.192 1.603 1.00 0.00 O ATOM 465 CB LYS A 34 -6.616 -8.097 0.872 1.00 0.00 C ATOM 466 CG LYS A 34 -6.729 -8.914 -0.403 1.00 0.00 C ATOM 467 CD LYS A 34 -6.578 -10.401 -0.128 1.00 0.00 C ATOM 468 CE LYS A 34 -5.122 -10.837 -0.206 1.00 0.00 C ATOM 469 NZ LYS A 34 -4.849 -12.015 0.662 1.00 0.00 N ATOM 0 H LYS A 34 -4.394 -7.111 0.461 1.00 0.00 H new ATOM 0 HA LYS A 34 -6.919 -6.322 -0.304 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -5.779 -8.472 1.461 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -7.516 -8.243 1.469 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -7.695 -8.726 -0.872 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -5.964 -8.594 -1.110 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -6.976 -10.632 0.860 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -7.168 -10.967 -0.849 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.871 -11.080 -1.238 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.479 -10.009 0.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -3.847 -12.281 0.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.065 -11.775 1.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.444 -12.813 0.362 1.00 0.00 H new ATOM 483 N GLN A 35 -6.375 -5.802 2.915 1.00 0.00 N ATOM 484 CA GLN A 35 -6.863 -5.075 4.081 1.00 0.00 C ATOM 485 C GLN A 35 -7.054 -3.596 3.760 1.00 0.00 C ATOM 486 O GLN A 35 -8.119 -3.030 4.009 1.00 0.00 O ATOM 487 CB GLN A 35 -5.890 -5.234 5.250 1.00 0.00 C ATOM 488 CG GLN A 35 -6.518 -4.956 6.607 1.00 0.00 C ATOM 489 CD GLN A 35 -7.509 -6.026 7.021 1.00 0.00 C ATOM 490 OE1 GLN A 35 -7.168 -7.206 7.103 1.00 0.00 O ATOM 491 NE2 GLN A 35 -8.744 -5.618 7.286 1.00 0.00 N ATOM 0 H GLN A 35 -5.497 -6.299 3.064 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.829 -5.494 4.362 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -5.491 -6.248 5.244 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -5.047 -4.559 5.104 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -5.732 -4.883 7.359 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -7.022 -3.990 6.579 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -8.983 -4.630 7.205 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -9.454 -6.293 7.571 1.00 0.00 H new ATOM 500 N ILE A 36 -6.017 -2.977 3.206 1.00 0.00 N ATOM 501 CA ILE A 36 -6.072 -1.565 2.851 1.00 0.00 C ATOM 502 C ILE A 36 -7.265 -1.271 1.948 1.00 0.00 C ATOM 503 O ILE A 36 -8.008 -0.317 2.176 1.00 0.00 O ATOM 504 CB ILE A 36 -4.782 -1.112 2.142 1.00 0.00 C ATOM 505 CG1 ILE A 36 -3.578 -1.275 3.072 1.00 0.00 C ATOM 506 CG2 ILE A 36 -4.910 0.332 1.680 1.00 0.00 C ATOM 507 CD1 ILE A 36 -2.247 -1.201 2.358 1.00 0.00 C ATOM 0 H ILE A 36 -5.129 -3.431 2.993 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.179 -1.010 3.783 1.00 0.00 H new ATOM 0 HB ILE A 36 -4.627 -1.741 1.265 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -3.614 -0.500 3.838 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.653 -2.234 3.585 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -3.990 0.637 1.181 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -5.746 0.419 0.986 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.086 0.976 2.542 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -1.440 -1.325 3.080 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -2.190 -1.993 1.611 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -2.150 -0.232 1.868 1.00 0.00 H new ATOM 519 N GLN A 37 -7.443 -2.099 0.923 1.00 0.00 N ATOM 520 CA GLN A 37 -8.547 -1.928 -0.013 1.00 0.00 C ATOM 521 C GLN A 37 -9.878 -1.838 0.725 1.00 0.00 C ATOM 522 O GLN A 37 -10.651 -0.904 0.516 1.00 0.00 O ATOM 523 CB GLN A 37 -8.581 -3.087 -1.011 1.00 0.00 C ATOM 524 CG GLN A 37 -9.354 -2.774 -2.282 1.00 0.00 C ATOM 525 CD GLN A 37 -9.421 -3.954 -3.230 1.00 0.00 C ATOM 526 OE1 GLN A 37 -8.882 -3.781 -4.431 1.00 0.00 O flip ATOM 527 NE2 GLN A 37 -9.953 -5.011 -2.888 1.00 0.00 N flip ATOM 0 H GLN A 37 -6.837 -2.894 0.720 1.00 0.00 H new ATOM 0 HA GLN A 37 -8.390 -0.995 -0.555 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.559 -3.358 -1.275 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -9.027 -3.957 -0.529 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -10.366 -2.465 -2.020 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -8.885 -1.931 -2.790 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -10.355 -5.101 -1.955 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -9.991 -5.796 -3.538 1.00 0.00 H new ATOM 536 N GLN A 38 -10.138 -2.815 1.587 1.00 0.00 N ATOM 537 CA GLN A 38 -11.377 -2.846 2.356 1.00 0.00 C ATOM 538 C GLN A 38 -11.602 -1.522 3.079 1.00 0.00 C ATOM 539 O GLN A 38 -12.728 -1.030 3.156 1.00 0.00 O ATOM 540 CB GLN A 38 -11.347 -3.994 3.366 1.00 0.00 C ATOM 541 CG GLN A 38 -11.759 -5.334 2.777 1.00 0.00 C ATOM 542 CD GLN A 38 -12.243 -6.311 3.830 1.00 0.00 C ATOM 543 OE1 GLN A 38 -11.531 -7.244 4.201 1.00 0.00 O ATOM 544 NE2 GLN A 38 -13.459 -6.100 4.320 1.00 0.00 N ATOM 0 H GLN A 38 -9.508 -3.596 1.771 1.00 0.00 H new ATOM 0 HA GLN A 38 -12.202 -3.005 1.662 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -10.340 -4.081 3.775 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -12.009 -3.753 4.197 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -12.549 -5.176 2.043 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -10.912 -5.769 2.246 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -14.015 -5.314 3.984 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -13.837 -6.724 5.033 1.00 0.00 H new ATOM 553 N TRP A 39 -10.525 -0.952 3.607 1.00 0.00 N ATOM 554 CA TRP A 39 -10.606 0.315 4.325 1.00 0.00 C ATOM 555 C TRP A 39 -10.958 1.456 3.377 1.00 0.00 C ATOM 556 O TRP A 39 -11.928 2.182 3.599 1.00 0.00 O ATOM 557 CB TRP A 39 -9.280 0.611 5.029 1.00 0.00 C ATOM 558 CG TRP A 39 -9.020 -0.282 6.204 1.00 0.00 C ATOM 559 CD1 TRP A 39 -9.953 -0.885 6.998 1.00 0.00 C ATOM 560 CD2 TRP A 39 -7.741 -0.669 6.719 1.00 0.00 C ATOM 561 NE1 TRP A 39 -9.332 -1.624 7.976 1.00 0.00 N ATOM 562 CE2 TRP A 39 -7.975 -1.509 7.826 1.00 0.00 C ATOM 563 CE3 TRP A 39 -6.422 -0.390 6.352 1.00 0.00 C ATOM 564 CZ2 TRP A 39 -6.938 -2.069 8.567 1.00 0.00 C ATOM 565 CZ3 TRP A 39 -5.394 -0.947 7.089 1.00 0.00 C ATOM 566 CH2 TRP A 39 -5.656 -1.780 8.185 1.00 0.00 C ATOM 0 H TRP A 39 -9.586 -1.347 3.552 1.00 0.00 H new ATOM 0 HA TRP A 39 -11.395 0.231 5.072 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -8.465 0.504 4.313 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -9.278 1.649 5.363 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -11.022 -0.794 6.875 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -9.805 -2.170 8.697 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -6.210 0.249 5.508 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -7.138 -2.709 9.414 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -4.371 -0.737 6.815 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -4.830 -2.202 8.739 1.00 0.00 H new ATOM 577 N ILE A 40 -10.166 1.609 2.321 1.00 0.00 N ATOM 578 CA ILE A 40 -10.397 2.661 1.340 1.00 0.00 C ATOM 579 C ILE A 40 -11.864 2.719 0.930 1.00 0.00 C ATOM 580 O ILE A 40 -12.443 3.798 0.813 1.00 0.00 O ATOM 581 CB ILE A 40 -9.532 2.457 0.082 1.00 0.00 C ATOM 582 CG1 ILE A 40 -8.047 2.547 0.437 1.00 0.00 C ATOM 583 CG2 ILE A 40 -9.892 3.484 -0.981 1.00 0.00 C ATOM 584 CD1 ILE A 40 -7.647 3.880 1.030 1.00 0.00 C ATOM 0 H ILE A 40 -9.359 1.018 2.123 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.118 3.602 1.815 1.00 0.00 H new ATOM 0 HB ILE A 40 -9.730 1.463 -0.320 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -7.802 1.755 1.145 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -7.456 2.366 -0.460 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -9.272 3.327 -1.864 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -10.942 3.375 -1.251 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -9.720 4.487 -0.591 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -6.581 3.872 1.257 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -7.860 4.675 0.315 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -8.212 4.055 1.946 1.00 0.00 H new ATOM 596 N GLU A 41 -12.460 1.550 0.717 1.00 0.00 N ATOM 597 CA GLU A 41 -13.861 1.469 0.322 1.00 0.00 C ATOM 598 C GLU A 41 -14.711 2.450 1.124 1.00 0.00 C ATOM 599 O GLU A 41 -15.533 3.178 0.566 1.00 0.00 O ATOM 600 CB GLU A 41 -14.387 0.045 0.516 1.00 0.00 C ATOM 601 CG GLU A 41 -13.814 -0.956 -0.473 1.00 0.00 C ATOM 602 CD GLU A 41 -14.740 -2.132 -0.716 1.00 0.00 C ATOM 603 OE1 GLU A 41 -15.669 -1.995 -1.539 1.00 0.00 O ATOM 604 OE2 GLU A 41 -14.536 -3.189 -0.082 1.00 0.00 O ATOM 0 H GLU A 41 -11.995 0.647 0.811 1.00 0.00 H new ATOM 0 HA GLU A 41 -13.930 1.734 -0.733 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -14.155 -0.284 1.529 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -15.473 0.052 0.424 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -13.616 -0.453 -1.419 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -12.858 -1.323 -0.100 1.00 0.00 H new ATOM 611 N LYS A 42 -14.507 2.465 2.437 1.00 0.00 N ATOM 612 CA LYS A 42 -15.252 3.356 3.317 1.00 0.00 C ATOM 613 C LYS A 42 -14.545 4.701 3.455 1.00 0.00 C ATOM 614 O LYS A 42 -14.571 5.322 4.518 1.00 0.00 O ATOM 615 CB LYS A 42 -15.426 2.716 4.696 1.00 0.00 C ATOM 616 CG LYS A 42 -16.526 1.670 4.747 1.00 0.00 C ATOM 617 CD LYS A 42 -16.608 1.012 6.114 1.00 0.00 C ATOM 618 CE LYS A 42 -17.839 0.128 6.235 1.00 0.00 C ATOM 619 NZ LYS A 42 -17.664 -0.929 7.269 1.00 0.00 N ATOM 0 H LYS A 42 -13.831 1.869 2.915 1.00 0.00 H new ATOM 0 HA LYS A 42 -16.234 3.525 2.875 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -14.484 2.256 4.995 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -15.645 3.497 5.425 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -17.483 2.135 4.508 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -16.342 0.910 3.987 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -15.712 0.415 6.286 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -16.633 1.780 6.887 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -18.704 0.742 6.486 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -18.048 -0.337 5.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -18.525 -1.510 7.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -16.855 -1.531 7.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -17.490 -0.485 8.193 1.00 0.00 H new ATOM 633 N LYS A 43 -13.914 5.146 2.374 1.00 0.00 N ATOM 634 CA LYS A 43 -13.202 6.418 2.372 1.00 0.00 C ATOM 635 C LYS A 43 -12.372 6.579 3.642 1.00 0.00 C ATOM 636 O LYS A 43 -12.397 7.630 4.283 1.00 0.00 O ATOM 637 CB LYS A 43 -14.191 7.579 2.246 1.00 0.00 C ATOM 638 CG LYS A 43 -14.646 7.839 0.821 1.00 0.00 C ATOM 639 CD LYS A 43 -13.500 8.321 -0.052 1.00 0.00 C ATOM 640 CE LYS A 43 -14.001 9.160 -1.217 1.00 0.00 C ATOM 641 NZ LYS A 43 -12.906 9.957 -1.838 1.00 0.00 N ATOM 0 H LYS A 43 -13.881 4.644 1.487 1.00 0.00 H new ATOM 0 HA LYS A 43 -12.528 6.428 1.515 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -15.064 7.370 2.865 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -13.729 8.483 2.642 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -15.066 6.925 0.400 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -15.442 8.584 0.823 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -12.806 8.909 0.549 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -12.945 7.463 -0.432 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -14.447 8.508 -1.968 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -14.787 9.831 -0.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -13.163 10.196 -2.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -12.762 10.832 -1.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -12.028 9.400 -1.837 1.00 0.00 H new ATOM 655 N TYR A 44 -11.637 5.532 3.999 1.00 0.00 N ATOM 656 CA TYR A 44 -10.800 5.557 5.192 1.00 0.00 C ATOM 657 C TYR A 44 -9.359 5.914 4.840 1.00 0.00 C ATOM 658 O TYR A 44 -8.761 5.319 3.943 1.00 0.00 O ATOM 659 CB TYR A 44 -10.843 4.201 5.900 1.00 0.00 C ATOM 660 CG TYR A 44 -12.086 3.993 6.734 1.00 0.00 C ATOM 661 CD1 TYR A 44 -12.539 4.981 7.600 1.00 0.00 C ATOM 662 CD2 TYR A 44 -12.808 2.808 6.658 1.00 0.00 C ATOM 663 CE1 TYR A 44 -13.674 4.795 8.365 1.00 0.00 C ATOM 664 CE2 TYR A 44 -13.944 2.614 7.419 1.00 0.00 C ATOM 665 CZ TYR A 44 -14.374 3.610 8.271 1.00 0.00 C ATOM 666 OH TYR A 44 -15.505 3.420 9.031 1.00 0.00 O ATOM 0 H TYR A 44 -11.604 4.655 3.479 1.00 0.00 H new ATOM 0 HA TYR A 44 -11.191 6.322 5.863 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -10.779 3.409 5.154 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -9.966 4.107 6.540 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -11.994 5.910 7.676 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -12.475 2.025 5.992 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -14.012 5.573 9.033 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -14.493 1.687 7.347 1.00 0.00 H new ATOM 0 HH TYR A 44 -15.879 2.533 8.845 1.00 0.00 H new ATOM 676 N HIS A 45 -8.806 6.889 5.554 1.00 0.00 N ATOM 677 CA HIS A 45 -7.434 7.326 5.319 1.00 0.00 C ATOM 678 C HIS A 45 -6.439 6.313 5.876 1.00 0.00 C ATOM 679 O HIS A 45 -6.217 6.245 7.085 1.00 0.00 O ATOM 680 CB HIS A 45 -7.197 8.696 5.956 1.00 0.00 C ATOM 681 CG HIS A 45 -7.608 9.841 5.084 1.00 0.00 C ATOM 682 ND1 HIS A 45 -6.705 10.622 4.392 1.00 0.00 N ATOM 683 CD2 HIS A 45 -8.833 10.337 4.791 1.00 0.00 C ATOM 684 CE1 HIS A 45 -7.358 11.548 3.713 1.00 0.00 C ATOM 685 NE2 HIS A 45 -8.651 11.397 3.938 1.00 0.00 N ATOM 0 H HIS A 45 -9.287 7.392 6.300 1.00 0.00 H new ATOM 0 HA HIS A 45 -7.282 7.403 4.242 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -7.746 8.750 6.896 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -6.139 8.796 6.199 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -9.778 9.967 5.160 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -6.911 12.301 3.081 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -9.393 11.974 3.542 1.00 0.00 H new ATOM 694 N VAL A 46 -5.842 5.526 4.986 1.00 0.00 N ATOM 695 CA VAL A 46 -4.870 4.517 5.388 1.00 0.00 C ATOM 696 C VAL A 46 -3.445 5.044 5.258 1.00 0.00 C ATOM 697 O VAL A 46 -2.950 5.254 4.152 1.00 0.00 O ATOM 698 CB VAL A 46 -5.010 3.235 4.546 1.00 0.00 C ATOM 699 CG1 VAL A 46 -4.218 2.096 5.170 1.00 0.00 C ATOM 700 CG2 VAL A 46 -6.476 2.856 4.394 1.00 0.00 C ATOM 0 H VAL A 46 -6.015 5.568 3.982 1.00 0.00 H new ATOM 0 HA VAL A 46 -5.073 4.281 6.432 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.603 3.427 3.553 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.329 1.199 4.561 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -3.165 2.371 5.222 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.592 1.901 6.175 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -6.557 1.948 3.796 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -6.911 2.683 5.378 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -7.012 3.666 3.898 1.00 0.00 H new ATOM 710 N GLN A 47 -2.792 5.254 6.396 1.00 0.00 N ATOM 711 CA GLN A 47 -1.423 5.757 6.410 1.00 0.00 C ATOM 712 C GLN A 47 -0.422 4.608 6.475 1.00 0.00 C ATOM 713 O GLN A 47 -0.271 3.961 7.512 1.00 0.00 O ATOM 714 CB GLN A 47 -1.215 6.699 7.596 1.00 0.00 C ATOM 715 CG GLN A 47 0.136 7.397 7.589 1.00 0.00 C ATOM 716 CD GLN A 47 0.097 8.751 8.270 1.00 0.00 C ATOM 717 OE1 GLN A 47 -0.433 9.719 7.723 1.00 0.00 O ATOM 718 NE2 GLN A 47 0.659 8.826 9.471 1.00 0.00 N ATOM 0 H GLN A 47 -3.188 5.084 7.320 1.00 0.00 H new ATOM 0 HA GLN A 47 -1.256 6.308 5.485 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -2.003 7.452 7.594 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -1.317 6.132 8.522 1.00 0.00 H new ATOM 0 HG2 GLN A 47 0.870 6.764 8.088 1.00 0.00 H new ATOM 0 HG3 GLN A 47 0.471 7.522 6.559 1.00 0.00 H new ATOM 0 HE21 GLN A 47 1.087 7.998 9.886 1.00 0.00 H new ATOM 0 HE22 GLN A 47 0.663 9.711 9.978 1.00 0.00 H new ATOM 727 N VAL A 48 0.260 4.359 5.362 1.00 0.00 N ATOM 728 CA VAL A 48 1.248 3.289 5.293 1.00 0.00 C ATOM 729 C VAL A 48 2.649 3.815 5.584 1.00 0.00 C ATOM 730 O VAL A 48 3.009 4.917 5.170 1.00 0.00 O ATOM 731 CB VAL A 48 1.243 2.609 3.911 1.00 0.00 C ATOM 732 CG1 VAL A 48 2.322 1.540 3.838 1.00 0.00 C ATOM 733 CG2 VAL A 48 -0.126 2.018 3.613 1.00 0.00 C ATOM 0 H VAL A 48 0.146 4.884 4.495 1.00 0.00 H new ATOM 0 HA VAL A 48 0.974 2.556 6.051 1.00 0.00 H new ATOM 0 HB VAL A 48 1.460 3.362 3.154 1.00 0.00 H new ATOM 0 HG11 VAL A 48 2.303 1.071 2.854 1.00 0.00 H new ATOM 0 HG12 VAL A 48 3.298 1.996 4.004 1.00 0.00 H new ATOM 0 HG13 VAL A 48 2.139 0.786 4.603 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -0.111 1.542 2.633 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -0.376 1.277 4.373 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.874 2.811 3.620 1.00 0.00 H new ATOM 743 N THR A 49 3.437 3.018 6.299 1.00 0.00 N ATOM 744 CA THR A 49 4.799 3.402 6.647 1.00 0.00 C ATOM 745 C THR A 49 5.750 2.216 6.536 1.00 0.00 C ATOM 746 O THR A 49 5.566 1.196 7.200 1.00 0.00 O ATOM 747 CB THR A 49 4.874 3.974 8.075 1.00 0.00 C ATOM 748 OG1 THR A 49 3.998 5.100 8.199 1.00 0.00 O ATOM 749 CG2 THR A 49 6.297 4.392 8.416 1.00 0.00 C ATOM 0 H THR A 49 3.155 2.102 6.648 1.00 0.00 H new ATOM 0 HA THR A 49 5.101 4.173 5.938 1.00 0.00 H new ATOM 0 HB THR A 49 4.564 3.195 8.771 1.00 0.00 H new ATOM 0 HG1 THR A 49 4.051 5.457 9.110 1.00 0.00 H new ATOM 0 HG21 THR A 49 6.326 4.793 9.429 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.956 3.527 8.350 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.630 5.156 7.714 1.00 0.00 H new ATOM 757 N ILE A 50 6.768 2.357 5.693 1.00 0.00 N ATOM 758 CA ILE A 50 7.749 1.297 5.497 1.00 0.00 C ATOM 759 C ILE A 50 9.052 1.612 6.225 1.00 0.00 C ATOM 760 O ILE A 50 9.445 2.773 6.343 1.00 0.00 O ATOM 761 CB ILE A 50 8.050 1.077 4.003 1.00 0.00 C ATOM 762 CG1 ILE A 50 6.769 0.708 3.251 1.00 0.00 C ATOM 763 CG2 ILE A 50 9.104 -0.006 3.828 1.00 0.00 C ATOM 764 CD1 ILE A 50 6.836 0.992 1.767 1.00 0.00 C ATOM 0 H ILE A 50 6.935 3.195 5.135 1.00 0.00 H new ATOM 0 HA ILE A 50 7.315 0.386 5.910 1.00 0.00 H new ATOM 0 HB ILE A 50 8.439 2.006 3.586 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.562 -0.352 3.401 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.933 1.260 3.681 1.00 0.00 H new ATOM 0 HG21 ILE A 50 9.305 -0.149 2.766 1.00 0.00 H new ATOM 0 HG22 ILE A 50 10.022 0.294 4.334 1.00 0.00 H new ATOM 0 HG23 ILE A 50 8.741 -0.940 4.258 1.00 0.00 H new ATOM 0 HD11 ILE A 50 5.894 0.706 1.299 1.00 0.00 H new ATOM 0 HD12 ILE A 50 7.012 2.056 1.608 1.00 0.00 H new ATOM 0 HD13 ILE A 50 7.650 0.419 1.323 1.00 0.00 H new ATOM 776 N LYS A 51 9.718 0.570 6.711 1.00 0.00 N ATOM 777 CA LYS A 51 10.979 0.734 7.425 1.00 0.00 C ATOM 778 C LYS A 51 12.094 -0.057 6.749 1.00 0.00 C ATOM 779 O LYS A 51 11.907 -1.214 6.372 1.00 0.00 O ATOM 780 CB LYS A 51 10.827 0.280 8.879 1.00 0.00 C ATOM 781 CG LYS A 51 9.823 1.100 9.671 1.00 0.00 C ATOM 782 CD LYS A 51 9.473 0.430 10.989 1.00 0.00 C ATOM 783 CE LYS A 51 8.471 1.254 11.784 1.00 0.00 C ATOM 784 NZ LYS A 51 9.145 2.257 12.654 1.00 0.00 N ATOM 0 H LYS A 51 9.406 -0.397 6.624 1.00 0.00 H new ATOM 0 HA LYS A 51 11.244 1.791 7.406 1.00 0.00 H new ATOM 0 HB2 LYS A 51 10.521 -0.766 8.894 1.00 0.00 H new ATOM 0 HB3 LYS A 51 11.798 0.336 9.371 1.00 0.00 H new ATOM 0 HG2 LYS A 51 10.233 2.092 9.863 1.00 0.00 H new ATOM 0 HG3 LYS A 51 8.918 1.238 9.080 1.00 0.00 H new ATOM 0 HD2 LYS A 51 9.060 -0.560 10.797 1.00 0.00 H new ATOM 0 HD3 LYS A 51 10.379 0.289 11.579 1.00 0.00 H new ATOM 0 HE2 LYS A 51 7.795 1.764 11.098 1.00 0.00 H new ATOM 0 HE3 LYS A 51 7.862 0.591 12.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 8.429 2.798 13.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 9.771 1.769 13.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 9.706 2.905 12.066 1.00 0.00 H new ATOM 978 N THR A 63 11.834 0.637 -1.899 1.00 0.00 N ATOM 979 CA THR A 63 10.862 1.104 -0.919 1.00 0.00 C ATOM 980 C THR A 63 9.650 1.729 -1.600 1.00 0.00 C ATOM 981 O THR A 63 8.515 1.317 -1.368 1.00 0.00 O ATOM 982 CB THR A 63 11.484 2.134 0.043 1.00 0.00 C ATOM 983 OG1 THR A 63 12.577 1.542 0.754 1.00 0.00 O ATOM 984 CG2 THR A 63 10.448 2.647 1.031 1.00 0.00 C ATOM 0 HA THR A 63 10.545 0.231 -0.349 1.00 0.00 H new ATOM 0 HB THR A 63 11.848 2.976 -0.547 1.00 0.00 H new ATOM 0 HG1 THR A 63 13.048 0.914 0.167 1.00 0.00 H new ATOM 0 HG21 THR A 63 10.911 3.373 1.700 1.00 0.00 H new ATOM 0 HG22 THR A 63 9.632 3.123 0.488 1.00 0.00 H new ATOM 0 HG23 THR A 63 10.058 1.813 1.615 1.00 0.00 H new ATOM 992 N GLU A 64 9.900 2.727 -2.443 1.00 0.00 N ATOM 993 CA GLU A 64 8.828 3.408 -3.158 1.00 0.00 C ATOM 994 C GLU A 64 7.977 2.413 -3.942 1.00 0.00 C ATOM 995 O GLU A 64 6.757 2.370 -3.790 1.00 0.00 O ATOM 996 CB GLU A 64 9.406 4.460 -4.108 1.00 0.00 C ATOM 997 CG GLU A 64 8.400 5.517 -4.531 1.00 0.00 C ATOM 998 CD GLU A 64 8.903 6.376 -5.675 1.00 0.00 C ATOM 999 OE1 GLU A 64 9.633 7.352 -5.407 1.00 0.00 O ATOM 1000 OE2 GLU A 64 8.565 6.072 -6.838 1.00 0.00 O ATOM 0 H GLU A 64 10.835 3.081 -2.647 1.00 0.00 H new ATOM 0 HA GLU A 64 8.193 3.902 -2.422 1.00 0.00 H new ATOM 0 HB2 GLU A 64 10.252 4.949 -3.624 1.00 0.00 H new ATOM 0 HB3 GLU A 64 9.792 3.961 -4.997 1.00 0.00 H new ATOM 0 HG2 GLU A 64 7.471 5.031 -4.828 1.00 0.00 H new ATOM 0 HG3 GLU A 64 8.168 6.154 -3.678 1.00 0.00 H new ATOM 1007 N GLU A 65 8.632 1.615 -4.780 1.00 0.00 N ATOM 1008 CA GLU A 65 7.935 0.621 -5.588 1.00 0.00 C ATOM 1009 C GLU A 65 6.850 -0.079 -4.774 1.00 0.00 C ATOM 1010 O GLU A 65 5.769 -0.372 -5.285 1.00 0.00 O ATOM 1011 CB GLU A 65 8.925 -0.411 -6.132 1.00 0.00 C ATOM 1012 CG GLU A 65 10.049 0.197 -6.954 1.00 0.00 C ATOM 1013 CD GLU A 65 9.542 1.137 -8.030 1.00 0.00 C ATOM 1014 OE1 GLU A 65 8.930 0.650 -9.004 1.00 0.00 O ATOM 1015 OE2 GLU A 65 9.757 2.360 -7.898 1.00 0.00 O ATOM 0 H GLU A 65 9.643 1.637 -4.917 1.00 0.00 H new ATOM 0 HA GLU A 65 7.462 1.137 -6.424 1.00 0.00 H new ATOM 0 HB2 GLU A 65 9.355 -0.964 -5.297 1.00 0.00 H new ATOM 0 HB3 GLU A 65 8.385 -1.131 -6.747 1.00 0.00 H new ATOM 0 HG2 GLU A 65 10.726 0.739 -6.293 1.00 0.00 H new ATOM 0 HG3 GLU A 65 10.628 -0.602 -7.418 1.00 0.00 H new ATOM 1022 N ILE A 66 7.147 -0.343 -3.507 1.00 0.00 N ATOM 1023 CA ILE A 66 6.198 -1.007 -2.622 1.00 0.00 C ATOM 1024 C ILE A 66 4.800 -0.417 -2.774 1.00 0.00 C ATOM 1025 O ILE A 66 3.873 -1.097 -3.215 1.00 0.00 O ATOM 1026 CB ILE A 66 6.631 -0.898 -1.148 1.00 0.00 C ATOM 1027 CG1 ILE A 66 8.026 -1.497 -0.958 1.00 0.00 C ATOM 1028 CG2 ILE A 66 5.622 -1.595 -0.247 1.00 0.00 C ATOM 1029 CD1 ILE A 66 8.073 -2.995 -1.162 1.00 0.00 C ATOM 0 H ILE A 66 8.038 -0.107 -3.070 1.00 0.00 H new ATOM 0 HA ILE A 66 6.180 -2.058 -2.910 1.00 0.00 H new ATOM 0 HB ILE A 66 6.668 0.156 -0.872 1.00 0.00 H new ATOM 0 HG12 ILE A 66 8.715 -1.022 -1.656 1.00 0.00 H new ATOM 0 HG13 ILE A 66 8.379 -1.264 0.047 1.00 0.00 H new ATOM 0 HG21 ILE A 66 5.942 -1.510 0.792 1.00 0.00 H new ATOM 0 HG22 ILE A 66 4.645 -1.127 -0.366 1.00 0.00 H new ATOM 0 HG23 ILE A 66 5.556 -2.648 -0.521 1.00 0.00 H new ATOM 0 HD11 ILE A 66 9.092 -3.351 -1.012 1.00 0.00 H new ATOM 0 HD12 ILE A 66 7.410 -3.481 -0.446 1.00 0.00 H new ATOM 0 HD13 ILE A 66 7.751 -3.234 -2.175 1.00 0.00 H new ATOM 1041 N PHE A 67 4.656 0.852 -2.409 1.00 0.00 N ATOM 1042 CA PHE A 67 3.371 1.535 -2.505 1.00 0.00 C ATOM 1043 C PHE A 67 2.652 1.160 -3.798 1.00 0.00 C ATOM 1044 O PHE A 67 1.473 0.807 -3.785 1.00 0.00 O ATOM 1045 CB PHE A 67 3.568 3.050 -2.439 1.00 0.00 C ATOM 1046 CG PHE A 67 4.238 3.513 -1.177 1.00 0.00 C ATOM 1047 CD1 PHE A 67 3.596 3.397 0.046 1.00 0.00 C ATOM 1048 CD2 PHE A 67 5.509 4.063 -1.212 1.00 0.00 C ATOM 1049 CE1 PHE A 67 4.210 3.823 1.209 1.00 0.00 C ATOM 1050 CE2 PHE A 67 6.128 4.490 -0.053 1.00 0.00 C ATOM 1051 CZ PHE A 67 5.478 4.369 1.160 1.00 0.00 C ATOM 0 H PHE A 67 5.414 1.429 -2.044 1.00 0.00 H new ATOM 0 HA PHE A 67 2.756 1.219 -1.662 1.00 0.00 H new ATOM 0 HB2 PHE A 67 4.163 3.369 -3.295 1.00 0.00 H new ATOM 0 HB3 PHE A 67 2.598 3.539 -2.526 1.00 0.00 H new ATOM 0 HD1 PHE A 67 2.605 2.969 0.091 1.00 0.00 H new ATOM 0 HD2 PHE A 67 6.022 4.159 -2.157 1.00 0.00 H new ATOM 0 HE1 PHE A 67 3.699 3.729 2.156 1.00 0.00 H new ATOM 0 HE2 PHE A 67 7.119 4.918 -0.095 1.00 0.00 H new ATOM 0 HZ PHE A 67 5.960 4.700 2.068 1.00 0.00 H new ATOM 1061 N ASN A 68 3.371 1.240 -4.913 1.00 0.00 N ATOM 1062 CA ASN A 68 2.803 0.911 -6.215 1.00 0.00 C ATOM 1063 C ASN A 68 2.268 -0.518 -6.229 1.00 0.00 C ATOM 1064 O ASN A 68 1.185 -0.780 -6.751 1.00 0.00 O ATOM 1065 CB ASN A 68 3.854 1.085 -7.312 1.00 0.00 C ATOM 1066 CG ASN A 68 4.100 2.542 -7.652 1.00 0.00 C ATOM 1067 OD1 ASN A 68 3.656 3.033 -8.690 1.00 0.00 O ATOM 1068 ND2 ASN A 68 4.812 3.241 -6.775 1.00 0.00 N ATOM 0 H ASN A 68 4.349 1.530 -4.941 1.00 0.00 H new ATOM 0 HA ASN A 68 1.974 1.593 -6.405 1.00 0.00 H new ATOM 0 HB2 ASN A 68 4.789 0.627 -6.991 1.00 0.00 H new ATOM 0 HB3 ASN A 68 3.531 0.555 -8.208 1.00 0.00 H new ATOM 0 HD21 ASN A 68 5.011 4.226 -6.949 1.00 0.00 H new ATOM 0 HD22 ASN A 68 5.160 2.792 -5.928 1.00 0.00 H new ATOM 1075 N GLN A 69 3.035 -1.437 -5.652 1.00 0.00 N ATOM 1076 CA GLN A 69 2.638 -2.839 -5.599 1.00 0.00 C ATOM 1077 C GLN A 69 1.300 -2.999 -4.885 1.00 0.00 C ATOM 1078 O GLN A 69 0.541 -3.927 -5.169 1.00 0.00 O ATOM 1079 CB GLN A 69 3.710 -3.668 -4.889 1.00 0.00 C ATOM 1080 CG GLN A 69 5.111 -3.448 -5.437 1.00 0.00 C ATOM 1081 CD GLN A 69 5.991 -4.675 -5.299 1.00 0.00 C ATOM 1082 OE1 GLN A 69 7.082 -4.609 -4.732 1.00 0.00 O ATOM 1083 NE2 GLN A 69 5.520 -5.803 -5.817 1.00 0.00 N ATOM 0 H GLN A 69 3.934 -1.236 -5.215 1.00 0.00 H new ATOM 0 HA GLN A 69 2.529 -3.198 -6.622 1.00 0.00 H new ATOM 0 HB2 GLN A 69 3.702 -3.424 -3.827 1.00 0.00 H new ATOM 0 HB3 GLN A 69 3.457 -4.725 -4.975 1.00 0.00 H new ATOM 0 HG2 GLN A 69 5.046 -3.169 -6.489 1.00 0.00 H new ATOM 0 HG3 GLN A 69 5.575 -2.612 -4.913 1.00 0.00 H new ATOM 0 HE21 GLN A 69 4.610 -5.812 -6.278 1.00 0.00 H new ATOM 0 HE22 GLN A 69 6.068 -6.661 -5.754 1.00 0.00 H new ATOM 1092 N ILE A 70 1.017 -2.090 -3.958 1.00 0.00 N ATOM 1093 CA ILE A 70 -0.230 -2.131 -3.205 1.00 0.00 C ATOM 1094 C ILE A 70 -1.368 -1.487 -3.990 1.00 0.00 C ATOM 1095 O ILE A 70 -2.539 -1.810 -3.786 1.00 0.00 O ATOM 1096 CB ILE A 70 -0.091 -1.419 -1.847 1.00 0.00 C ATOM 1097 CG1 ILE A 70 1.007 -2.078 -1.010 1.00 0.00 C ATOM 1098 CG2 ILE A 70 -1.417 -1.438 -1.100 1.00 0.00 C ATOM 1099 CD1 ILE A 70 1.499 -1.215 0.130 1.00 0.00 C ATOM 0 H ILE A 70 1.634 -1.317 -3.711 1.00 0.00 H new ATOM 0 HA ILE A 70 -0.460 -3.182 -3.033 1.00 0.00 H new ATOM 0 HB ILE A 70 0.188 -0.381 -2.026 1.00 0.00 H new ATOM 0 HG12 ILE A 70 0.630 -3.018 -0.607 1.00 0.00 H new ATOM 0 HG13 ILE A 70 1.848 -2.324 -1.658 1.00 0.00 H new ATOM 0 HG21 ILE A 70 -1.302 -0.931 -0.142 1.00 0.00 H new ATOM 0 HG22 ILE A 70 -2.176 -0.927 -1.693 1.00 0.00 H new ATOM 0 HG23 ILE A 70 -1.724 -2.470 -0.930 1.00 0.00 H new ATOM 0 HD11 ILE A 70 2.276 -1.746 0.679 1.00 0.00 H new ATOM 0 HD12 ILE A 70 1.907 -0.285 -0.267 1.00 0.00 H new ATOM 0 HD13 ILE A 70 0.670 -0.990 0.801 1.00 0.00 H new ATOM 1111 N LEU A 71 -1.016 -0.574 -4.889 1.00 0.00 N ATOM 1112 CA LEU A 71 -2.007 0.115 -5.708 1.00 0.00 C ATOM 1113 C LEU A 71 -2.412 -0.737 -6.906 1.00 0.00 C ATOM 1114 O LEU A 71 -3.419 -0.466 -7.560 1.00 0.00 O ATOM 1115 CB LEU A 71 -1.456 1.459 -6.187 1.00 0.00 C ATOM 1116 CG LEU A 71 -2.446 2.369 -6.916 1.00 0.00 C ATOM 1117 CD1 LEU A 71 -3.170 3.271 -5.928 1.00 0.00 C ATOM 1118 CD2 LEU A 71 -1.730 3.198 -7.972 1.00 0.00 C ATOM 0 H LEU A 71 -0.052 -0.294 -5.069 1.00 0.00 H new ATOM 0 HA LEU A 71 -2.891 0.289 -5.094 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -1.066 1.998 -5.323 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -0.613 1.268 -6.851 1.00 0.00 H new ATOM 0 HG LEU A 71 -3.186 1.743 -7.414 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -3.870 3.911 -6.465 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -3.716 2.659 -5.209 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -2.444 3.890 -5.401 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -2.450 3.839 -8.481 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -0.968 3.814 -7.495 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -1.259 2.535 -8.697 1.00 0.00 H new ATOM 1130 N GLN A 72 -1.623 -1.770 -7.185 1.00 0.00 N ATOM 1131 CA GLN A 72 -1.901 -2.663 -8.304 1.00 0.00 C ATOM 1132 C GLN A 72 -3.146 -3.502 -8.034 1.00 0.00 C ATOM 1133 O GLN A 72 -3.623 -4.223 -8.911 1.00 0.00 O ATOM 1134 CB GLN A 72 -0.702 -3.576 -8.564 1.00 0.00 C ATOM 1135 CG GLN A 72 0.458 -2.877 -9.254 1.00 0.00 C ATOM 1136 CD GLN A 72 1.295 -3.823 -10.092 1.00 0.00 C ATOM 1137 OE1 GLN A 72 1.614 -4.932 -9.664 1.00 0.00 O ATOM 1138 NE2 GLN A 72 1.656 -3.388 -11.294 1.00 0.00 N ATOM 0 H GLN A 72 -0.787 -2.009 -6.652 1.00 0.00 H new ATOM 0 HA GLN A 72 -2.082 -2.052 -9.188 1.00 0.00 H new ATOM 0 HB2 GLN A 72 -0.356 -3.986 -7.615 1.00 0.00 H new ATOM 0 HB3 GLN A 72 -1.024 -4.418 -9.176 1.00 0.00 H new ATOM 0 HG2 GLN A 72 0.071 -2.081 -9.890 1.00 0.00 H new ATOM 0 HG3 GLN A 72 1.092 -2.406 -8.503 1.00 0.00 H new ATOM 0 HE21 GLN A 72 1.369 -2.461 -11.608 1.00 0.00 H new ATOM 0 HE22 GLN A 72 2.220 -3.981 -11.903 1.00 0.00 H new ATOM 1147 N THR A 73 -3.668 -3.403 -6.816 1.00 0.00 N ATOM 1148 CA THR A 73 -4.856 -4.153 -6.430 1.00 0.00 C ATOM 1149 C THR A 73 -6.093 -3.263 -6.430 1.00 0.00 C ATOM 1150 O THR A 73 -7.221 -3.751 -6.490 1.00 0.00 O ATOM 1151 CB THR A 73 -4.693 -4.786 -5.035 1.00 0.00 C ATOM 1152 OG1 THR A 73 -5.098 -3.856 -4.025 1.00 0.00 O ATOM 1153 CG2 THR A 73 -3.250 -5.205 -4.796 1.00 0.00 C ATOM 0 H THR A 73 -3.286 -2.810 -6.079 1.00 0.00 H new ATOM 0 HA THR A 73 -4.982 -4.945 -7.168 1.00 0.00 H new ATOM 0 HB THR A 73 -5.325 -5.673 -4.987 1.00 0.00 H new ATOM 0 HG1 THR A 73 -4.386 -3.198 -3.882 1.00 0.00 H new ATOM 0 HG21 THR A 73 -3.160 -5.649 -3.805 1.00 0.00 H new ATOM 0 HG22 THR A 73 -2.954 -5.935 -5.549 1.00 0.00 H new ATOM 0 HG23 THR A 73 -2.602 -4.331 -4.863 1.00 0.00 H new ATOM 1161 N MET A 74 -5.874 -1.953 -6.363 1.00 0.00 N ATOM 1162 CA MET A 74 -6.972 -0.994 -6.358 1.00 0.00 C ATOM 1163 C MET A 74 -6.705 0.145 -7.336 1.00 0.00 C ATOM 1164 O MET A 74 -6.911 1.319 -7.031 1.00 0.00 O ATOM 1165 CB MET A 74 -7.181 -0.434 -4.950 1.00 0.00 C ATOM 1166 CG MET A 74 -5.897 -0.324 -4.143 1.00 0.00 C ATOM 1167 SD MET A 74 -6.198 0.071 -2.409 1.00 0.00 S ATOM 1168 CE MET A 74 -5.468 -1.354 -1.606 1.00 0.00 C ATOM 0 H MET A 74 -4.946 -1.532 -6.311 1.00 0.00 H new ATOM 0 HA MET A 74 -7.877 -1.514 -6.673 1.00 0.00 H new ATOM 0 HB2 MET A 74 -7.639 0.552 -5.024 1.00 0.00 H new ATOM 0 HB3 MET A 74 -7.884 -1.072 -4.414 1.00 0.00 H new ATOM 0 HG2 MET A 74 -5.350 -1.265 -4.208 1.00 0.00 H new ATOM 0 HG3 MET A 74 -5.261 0.445 -4.582 1.00 0.00 H new ATOM 0 HE1 MET A 74 -5.713 -1.338 -0.544 1.00 0.00 H new ATOM 0 HE2 MET A 74 -5.861 -2.266 -2.056 1.00 0.00 H new ATOM 0 HE3 MET A 74 -4.385 -1.326 -1.729 1.00 0.00 H new ATOM 1178 N PRO A 75 -6.234 -0.208 -8.542 1.00 0.00 N ATOM 1179 CA PRO A 75 -5.928 0.771 -9.590 1.00 0.00 C ATOM 1180 C PRO A 75 -7.185 1.419 -10.161 1.00 0.00 C ATOM 1181 O PRO A 75 -7.104 2.329 -10.987 1.00 0.00 O ATOM 1182 CB PRO A 75 -5.223 -0.065 -10.661 1.00 0.00 C ATOM 1183 CG PRO A 75 -5.729 -1.451 -10.454 1.00 0.00 C ATOM 1184 CD PRO A 75 -5.964 -1.589 -8.975 1.00 0.00 C ATOM 0 HA PRO A 75 -5.327 1.599 -9.213 1.00 0.00 H new ATOM 0 HB2 PRO A 75 -5.457 0.296 -11.663 1.00 0.00 H new ATOM 0 HB3 PRO A 75 -4.140 -0.018 -10.550 1.00 0.00 H new ATOM 0 HG2 PRO A 75 -6.650 -1.618 -11.013 1.00 0.00 H new ATOM 0 HG3 PRO A 75 -5.006 -2.187 -10.805 1.00 0.00 H new ATOM 0 HD2 PRO A 75 -6.805 -2.249 -8.762 1.00 0.00 H new ATOM 0 HD3 PRO A 75 -5.095 -2.007 -8.467 1.00 0.00 H new ATOM 1192 N ASP A 76 -8.343 0.947 -9.716 1.00 0.00 N ATOM 1193 CA ASP A 76 -9.617 1.482 -10.183 1.00 0.00 C ATOM 1194 C ASP A 76 -10.526 1.826 -9.006 1.00 0.00 C ATOM 1195 O ASP A 76 -11.705 2.130 -9.188 1.00 0.00 O ATOM 1196 CB ASP A 76 -10.312 0.477 -11.102 1.00 0.00 C ATOM 1197 CG ASP A 76 -10.380 -0.911 -10.496 1.00 0.00 C ATOM 1198 OD1 ASP A 76 -9.311 -1.531 -10.309 1.00 0.00 O ATOM 1199 OD2 ASP A 76 -11.502 -1.378 -10.208 1.00 0.00 O ATOM 0 H ASP A 76 -8.427 0.195 -9.032 1.00 0.00 H new ATOM 0 HA ASP A 76 -9.415 2.395 -10.743 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -11.322 0.825 -11.319 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -9.780 0.430 -12.052 1.00 0.00 H new ATOM 1204 N ILE A 77 -9.969 1.774 -7.801 1.00 0.00 N ATOM 1205 CA ILE A 77 -10.729 2.080 -6.595 1.00 0.00 C ATOM 1206 C ILE A 77 -9.936 2.987 -5.661 1.00 0.00 C ATOM 1207 O ILE A 77 -10.492 3.890 -5.036 1.00 0.00 O ATOM 1208 CB ILE A 77 -11.122 0.798 -5.837 1.00 0.00 C ATOM 1209 CG1 ILE A 77 -11.298 1.095 -4.346 1.00 0.00 C ATOM 1210 CG2 ILE A 77 -10.073 -0.284 -6.047 1.00 0.00 C ATOM 1211 CD1 ILE A 77 -12.003 -0.008 -3.589 1.00 0.00 C ATOM 0 H ILE A 77 -8.995 1.523 -7.634 1.00 0.00 H new ATOM 0 HA ILE A 77 -11.635 2.595 -6.915 1.00 0.00 H new ATOM 0 HB ILE A 77 -12.072 0.437 -6.231 1.00 0.00 H new ATOM 0 HG12 ILE A 77 -10.318 1.262 -3.899 1.00 0.00 H new ATOM 0 HG13 ILE A 77 -11.862 2.021 -4.232 1.00 0.00 H new ATOM 0 HG21 ILE A 77 -10.365 -1.184 -5.505 1.00 0.00 H new ATOM 0 HG22 ILE A 77 -9.992 -0.511 -7.110 1.00 0.00 H new ATOM 0 HG23 ILE A 77 -9.110 0.066 -5.676 1.00 0.00 H new ATOM 0 HD11 ILE A 77 -12.093 0.271 -2.539 1.00 0.00 H new ATOM 0 HD12 ILE A 77 -12.997 -0.161 -4.010 1.00 0.00 H new ATOM 0 HD13 ILE A 77 -11.428 -0.931 -3.671 1.00 0.00 H new ATOM 1223 N ALA A 78 -8.633 2.742 -5.572 1.00 0.00 N ATOM 1224 CA ALA A 78 -7.762 3.539 -4.717 1.00 0.00 C ATOM 1225 C ALA A 78 -6.722 4.290 -5.540 1.00 0.00 C ATOM 1226 O ALA A 78 -6.438 3.926 -6.682 1.00 0.00 O ATOM 1227 CB ALA A 78 -7.082 2.653 -3.684 1.00 0.00 C ATOM 0 H ALA A 78 -8.157 1.998 -6.082 1.00 0.00 H new ATOM 0 HA ALA A 78 -8.377 4.275 -4.199 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -6.435 3.261 -3.052 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -7.838 2.167 -3.067 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -6.485 1.895 -4.191 1.00 0.00 H new ATOM 1233 N THR A 79 -6.155 5.341 -4.955 1.00 0.00 N ATOM 1234 CA THR A 79 -5.148 6.144 -5.635 1.00 0.00 C ATOM 1235 C THR A 79 -4.190 6.786 -4.638 1.00 0.00 C ATOM 1236 O THR A 79 -4.508 6.922 -3.456 1.00 0.00 O ATOM 1237 CB THR A 79 -5.794 7.249 -6.492 1.00 0.00 C ATOM 1238 OG1 THR A 79 -4.793 7.915 -7.270 1.00 0.00 O ATOM 1239 CG2 THR A 79 -6.518 8.259 -5.616 1.00 0.00 C ATOM 0 H THR A 79 -6.377 5.655 -4.010 1.00 0.00 H new ATOM 0 HA THR A 79 -4.593 5.468 -6.285 1.00 0.00 H new ATOM 0 HB THR A 79 -6.520 6.783 -7.158 1.00 0.00 H new ATOM 0 HG1 THR A 79 -5.213 8.615 -7.813 1.00 0.00 H new ATOM 0 HG21 THR A 79 -6.966 9.030 -6.243 1.00 0.00 H new ATOM 0 HG22 THR A 79 -7.299 7.754 -5.048 1.00 0.00 H new ATOM 0 HG23 THR A 79 -5.808 8.719 -4.928 1.00 0.00 H new ATOM 1247 N PHE A 80 -3.016 7.178 -5.120 1.00 0.00 N ATOM 1248 CA PHE A 80 -2.011 7.806 -4.270 1.00 0.00 C ATOM 1249 C PHE A 80 -2.516 9.139 -3.725 1.00 0.00 C ATOM 1250 O PHE A 80 -2.648 10.114 -4.464 1.00 0.00 O ATOM 1251 CB PHE A 80 -0.713 8.020 -5.051 1.00 0.00 C ATOM 1252 CG PHE A 80 0.260 6.883 -4.920 1.00 0.00 C ATOM 1253 CD1 PHE A 80 -0.082 5.609 -5.342 1.00 0.00 C ATOM 1254 CD2 PHE A 80 1.517 7.089 -4.374 1.00 0.00 C ATOM 1255 CE1 PHE A 80 0.811 4.561 -5.222 1.00 0.00 C ATOM 1256 CE2 PHE A 80 2.414 6.045 -4.252 1.00 0.00 C ATOM 1257 CZ PHE A 80 2.061 4.780 -4.677 1.00 0.00 C ATOM 0 H PHE A 80 -2.737 7.072 -6.095 1.00 0.00 H new ATOM 0 HA PHE A 80 -1.815 7.141 -3.429 1.00 0.00 H new ATOM 0 HB2 PHE A 80 -0.952 8.164 -6.105 1.00 0.00 H new ATOM 0 HB3 PHE A 80 -0.237 8.937 -4.704 1.00 0.00 H new ATOM 0 HD1 PHE A 80 -1.058 5.432 -5.770 1.00 0.00 H new ATOM 0 HD2 PHE A 80 1.799 8.077 -4.040 1.00 0.00 H new ATOM 0 HE1 PHE A 80 0.532 3.572 -5.554 1.00 0.00 H new ATOM 0 HE2 PHE A 80 3.390 6.219 -3.824 1.00 0.00 H new ATOM 0 HZ PHE A 80 2.761 3.963 -4.584 1.00 0.00 H new ATOM 1267 N SER A 81 -2.797 9.172 -2.426 1.00 0.00 N ATOM 1268 CA SER A 81 -3.291 10.383 -1.782 1.00 0.00 C ATOM 1269 C SER A 81 -2.138 11.308 -1.405 1.00 0.00 C ATOM 1270 O SER A 81 -2.187 12.512 -1.654 1.00 0.00 O ATOM 1271 CB SER A 81 -4.103 10.028 -0.534 1.00 0.00 C ATOM 1272 OG SER A 81 -4.941 11.103 -0.148 1.00 0.00 O ATOM 0 H SER A 81 -2.691 8.374 -1.799 1.00 0.00 H new ATOM 0 HA SER A 81 -3.935 10.904 -2.491 1.00 0.00 H new ATOM 0 HB2 SER A 81 -4.708 9.143 -0.730 1.00 0.00 H new ATOM 0 HB3 SER A 81 -3.428 9.777 0.284 1.00 0.00 H new ATOM 0 HG SER A 81 -5.450 10.850 0.650 1.00 0.00 H new ATOM 1278 N SER A 82 -1.100 10.735 -0.804 1.00 0.00 N ATOM 1279 CA SER A 82 0.065 11.507 -0.389 1.00 0.00 C ATOM 1280 C SER A 82 1.354 10.844 -0.865 1.00 0.00 C ATOM 1281 O SER A 82 1.795 9.843 -0.301 1.00 0.00 O ATOM 1282 CB SER A 82 0.088 11.657 1.134 1.00 0.00 C ATOM 1283 OG SER A 82 0.797 12.822 1.521 1.00 0.00 O ATOM 0 H SER A 82 -1.042 9.739 -0.594 1.00 0.00 H new ATOM 0 HA SER A 82 -0.004 12.495 -0.844 1.00 0.00 H new ATOM 0 HB2 SER A 82 -0.933 11.706 1.513 1.00 0.00 H new ATOM 0 HB3 SER A 82 0.553 10.779 1.582 1.00 0.00 H new ATOM 0 HG SER A 82 0.796 12.896 2.498 1.00 0.00 H new ATOM 1289 N ARG A 83 1.952 11.410 -1.908 1.00 0.00 N ATOM 1290 CA ARG A 83 3.190 10.874 -2.462 1.00 0.00 C ATOM 1291 C ARG A 83 4.151 10.466 -1.350 1.00 0.00 C ATOM 1292 O ARG A 83 4.352 11.187 -0.373 1.00 0.00 O ATOM 1293 CB ARG A 83 3.855 11.908 -3.373 1.00 0.00 C ATOM 1294 CG ARG A 83 4.678 11.293 -4.493 1.00 0.00 C ATOM 1295 CD ARG A 83 4.986 12.310 -5.581 1.00 0.00 C ATOM 1296 NE ARG A 83 5.663 13.491 -5.050 1.00 0.00 N ATOM 1297 CZ ARG A 83 5.772 14.636 -5.714 1.00 0.00 C ATOM 1298 NH1 ARG A 83 5.252 14.754 -6.928 1.00 0.00 N ATOM 1299 NH2 ARG A 83 6.403 15.666 -5.164 1.00 0.00 N ATOM 0 H ARG A 83 1.600 12.239 -2.386 1.00 0.00 H new ATOM 0 HA ARG A 83 2.944 9.989 -3.048 1.00 0.00 H new ATOM 0 HB2 ARG A 83 3.085 12.546 -3.807 1.00 0.00 H new ATOM 0 HB3 ARG A 83 4.498 12.550 -2.771 1.00 0.00 H new ATOM 0 HG2 ARG A 83 5.610 10.899 -4.087 1.00 0.00 H new ATOM 0 HG3 ARG A 83 4.137 10.451 -4.924 1.00 0.00 H new ATOM 0 HD2 ARG A 83 5.611 11.846 -6.344 1.00 0.00 H new ATOM 0 HD3 ARG A 83 4.059 12.612 -6.068 1.00 0.00 H new ATOM 0 HE ARG A 83 6.074 13.433 -4.118 1.00 0.00 H new ATOM 0 HH11 ARG A 83 4.767 13.964 -7.354 1.00 0.00 H new ATOM 0 HH12 ARG A 83 5.337 15.634 -7.436 1.00 0.00 H new ATOM 0 HH21 ARG A 83 6.805 15.579 -4.231 1.00 0.00 H new ATOM 0 HH22 ARG A 83 6.486 16.545 -5.675 1.00 0.00 H new ATOM 1313 N PRO A 84 4.761 9.280 -1.501 1.00 0.00 N ATOM 1314 CA PRO A 84 5.711 8.749 -0.519 1.00 0.00 C ATOM 1315 C PRO A 84 7.021 9.529 -0.499 1.00 0.00 C ATOM 1316 O PRO A 84 7.702 9.645 -1.517 1.00 0.00 O ATOM 1317 CB PRO A 84 5.951 7.315 -0.998 1.00 0.00 C ATOM 1318 CG PRO A 84 5.661 7.350 -2.459 1.00 0.00 C ATOM 1319 CD PRO A 84 4.569 8.368 -2.640 1.00 0.00 C ATOM 0 HA PRO A 84 5.325 8.815 0.498 1.00 0.00 H new ATOM 0 HB2 PRO A 84 6.976 7.000 -0.805 1.00 0.00 H new ATOM 0 HB3 PRO A 84 5.299 6.611 -0.482 1.00 0.00 H new ATOM 0 HG2 PRO A 84 6.550 7.626 -3.027 1.00 0.00 H new ATOM 0 HG3 PRO A 84 5.345 6.370 -2.818 1.00 0.00 H new ATOM 0 HD2 PRO A 84 4.660 8.890 -3.593 1.00 0.00 H new ATOM 0 HD3 PRO A 84 3.582 7.906 -2.623 1.00 0.00 H new ATOM 1327 N LYS A 85 7.368 10.063 0.667 1.00 0.00 N ATOM 1328 CA LYS A 85 8.597 10.832 0.822 1.00 0.00 C ATOM 1329 C LYS A 85 9.415 10.318 2.002 1.00 0.00 C ATOM 1330 O LYS A 85 8.894 9.627 2.877 1.00 0.00 O ATOM 1331 CB LYS A 85 8.274 12.315 1.019 1.00 0.00 C ATOM 1332 CG LYS A 85 7.715 12.638 2.393 1.00 0.00 C ATOM 1333 CD LYS A 85 6.200 12.531 2.419 1.00 0.00 C ATOM 1334 CE LYS A 85 5.621 13.116 3.698 1.00 0.00 C ATOM 1335 NZ LYS A 85 5.654 14.604 3.691 1.00 0.00 N ATOM 0 H LYS A 85 6.815 9.977 1.520 1.00 0.00 H new ATOM 0 HA LYS A 85 9.188 10.713 -0.086 1.00 0.00 H new ATOM 0 HB2 LYS A 85 9.179 12.900 0.858 1.00 0.00 H new ATOM 0 HB3 LYS A 85 7.555 12.625 0.261 1.00 0.00 H new ATOM 0 HG2 LYS A 85 8.141 11.957 3.129 1.00 0.00 H new ATOM 0 HG3 LYS A 85 8.014 13.646 2.681 1.00 0.00 H new ATOM 0 HD2 LYS A 85 5.783 13.053 1.558 1.00 0.00 H new ATOM 0 HD3 LYS A 85 5.907 11.485 2.331 1.00 0.00 H new ATOM 0 HE2 LYS A 85 4.593 12.776 3.820 1.00 0.00 H new ATOM 0 HE3 LYS A 85 6.183 12.744 4.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 5.117 14.967 4.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 6.640 14.930 3.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 5.229 14.957 2.810 1.00 0.00 H new ATOM 1349 N ALA A 86 10.699 10.662 2.021 1.00 0.00 N ATOM 1350 CA ALA A 86 11.588 10.238 3.096 1.00 0.00 C ATOM 1351 C ALA A 86 11.197 10.887 4.419 1.00 0.00 C ATOM 1352 O ALA A 86 11.181 12.112 4.540 1.00 0.00 O ATOM 1353 CB ALA A 86 13.031 10.571 2.749 1.00 0.00 C ATOM 0 H ALA A 86 11.147 11.233 1.304 1.00 0.00 H new ATOM 0 HA ALA A 86 11.493 9.158 3.209 1.00 0.00 H new ATOM 0 HB1 ALA A 86 13.684 10.249 3.560 1.00 0.00 H new ATOM 0 HB2 ALA A 86 13.312 10.056 1.830 1.00 0.00 H new ATOM 0 HB3 ALA A 86 13.132 11.647 2.607 1.00 0.00 H new ATOM 1359 N ILE A 87 10.881 10.058 5.409 1.00 0.00 N ATOM 1360 CA ILE A 87 10.491 10.553 6.723 1.00 0.00 C ATOM 1361 C ILE A 87 11.546 10.218 7.772 1.00 0.00 C ATOM 1362 O ILE A 87 12.475 9.453 7.511 1.00 0.00 O ATOM 1363 CB ILE A 87 9.138 9.965 7.167 1.00 0.00 C ATOM 1364 CG1 ILE A 87 9.227 8.441 7.265 1.00 0.00 C ATOM 1365 CG2 ILE A 87 8.039 10.375 6.198 1.00 0.00 C ATOM 1366 CD1 ILE A 87 8.292 7.846 8.295 1.00 0.00 C ATOM 0 H ILE A 87 10.888 9.041 5.326 1.00 0.00 H new ATOM 0 HA ILE A 87 10.398 11.636 6.637 1.00 0.00 H new ATOM 0 HB ILE A 87 8.893 10.360 8.153 1.00 0.00 H new ATOM 0 HG12 ILE A 87 9.003 8.009 6.290 1.00 0.00 H new ATOM 0 HG13 ILE A 87 10.251 8.160 7.510 1.00 0.00 H new ATOM 0 HG21 ILE A 87 7.089 9.952 6.525 1.00 0.00 H new ATOM 0 HG22 ILE A 87 7.963 11.462 6.173 1.00 0.00 H new ATOM 0 HG23 ILE A 87 8.277 10.005 5.201 1.00 0.00 H new ATOM 0 HD11 ILE A 87 8.409 6.762 8.310 1.00 0.00 H new ATOM 0 HD12 ILE A 87 8.530 8.250 9.279 1.00 0.00 H new ATOM 0 HD13 ILE A 87 7.262 8.096 8.039 1.00 0.00 H new ATOM 1378 N ARG A 88 11.395 10.794 8.960 1.00 0.00 N ATOM 1379 CA ARG A 88 12.335 10.557 10.049 1.00 0.00 C ATOM 1380 C ARG A 88 13.761 10.437 9.521 1.00 0.00 C ATOM 1381 O ARG A 88 14.494 9.519 9.885 1.00 0.00 O ATOM 1382 CB ARG A 88 11.954 9.286 10.812 1.00 0.00 C ATOM 1383 CG ARG A 88 10.459 9.140 11.044 1.00 0.00 C ATOM 1384 CD ARG A 88 10.062 7.682 11.215 1.00 0.00 C ATOM 1385 NE ARG A 88 8.615 7.518 11.323 1.00 0.00 N ATOM 1386 CZ ARG A 88 8.023 6.352 11.557 1.00 0.00 C ATOM 1387 NH1 ARG A 88 8.750 5.254 11.708 1.00 0.00 N ATOM 1388 NH2 ARG A 88 6.700 6.284 11.641 1.00 0.00 N ATOM 0 H ARG A 88 10.631 11.428 9.193 1.00 0.00 H new ATOM 0 HA ARG A 88 12.288 11.409 10.727 1.00 0.00 H new ATOM 0 HB2 ARG A 88 12.314 8.419 10.259 1.00 0.00 H new ATOM 0 HB3 ARG A 88 12.465 9.284 11.775 1.00 0.00 H new ATOM 0 HG2 ARG A 88 10.171 9.703 11.931 1.00 0.00 H new ATOM 0 HG3 ARG A 88 9.915 9.570 10.203 1.00 0.00 H new ATOM 0 HD2 ARG A 88 10.430 7.104 10.367 1.00 0.00 H new ATOM 0 HD3 ARG A 88 10.540 7.278 12.107 1.00 0.00 H new ATOM 0 HE ARG A 88 8.027 8.344 11.213 1.00 0.00 H new ATOM 0 HH11 ARG A 88 9.767 5.303 11.645 1.00 0.00 H new ATOM 0 HH12 ARG A 88 8.293 4.360 11.888 1.00 0.00 H new ATOM 0 HH21 ARG A 88 6.138 7.127 11.526 1.00 0.00 H new ATOM 0 HH22 ARG A 88 6.246 5.389 11.821 1.00 0.00 H new ATOM 1402 N GLY A 89 14.147 11.372 8.658 1.00 0.00 N ATOM 1403 CA GLY A 89 15.484 11.353 8.092 1.00 0.00 C ATOM 1404 C GLY A 89 15.506 10.820 6.674 1.00 0.00 C ATOM 1405 O GLY A 89 16.099 11.428 5.784 1.00 0.00 O ATOM 0 H GLY A 89 13.558 12.142 8.341 1.00 0.00 H new ATOM 0 HA2 GLY A 89 15.894 12.363 8.104 1.00 0.00 H new ATOM 0 HA3 GLY A 89 16.131 10.739 8.718 1.00 0.00 H new ATOM 1409 N GLY A 90 14.857 9.679 6.462 1.00 0.00 N ATOM 1410 CA GLY A 90 14.818 9.082 5.140 1.00 0.00 C ATOM 1411 C GLY A 90 14.907 7.570 5.183 1.00 0.00 C ATOM 1412 O GLY A 90 14.728 6.899 4.166 1.00 0.00 O ATOM 0 H GLY A 90 14.358 9.158 7.182 1.00 0.00 H new ATOM 0 HA2 GLY A 90 13.895 9.374 4.640 1.00 0.00 H new ATOM 0 HA3 GLY A 90 15.641 9.474 4.543 1.00 0.00 H new ATOM 1416 N THR A 91 15.187 7.029 6.365 1.00 0.00 N ATOM 1417 CA THR A 91 15.303 5.586 6.537 1.00 0.00 C ATOM 1418 C THR A 91 13.948 4.904 6.382 1.00 0.00 C ATOM 1419 O THR A 91 13.861 3.676 6.352 1.00 0.00 O ATOM 1420 CB THR A 91 15.889 5.230 7.916 1.00 0.00 C ATOM 1421 OG1 THR A 91 16.348 3.873 7.918 1.00 0.00 O ATOM 1422 CG2 THR A 91 14.851 5.421 9.011 1.00 0.00 C ATOM 0 H THR A 91 15.338 7.569 7.217 1.00 0.00 H new ATOM 0 HA THR A 91 15.979 5.228 5.760 1.00 0.00 H new ATOM 0 HB THR A 91 16.728 5.897 8.113 1.00 0.00 H new ATOM 0 HG1 THR A 91 15.762 3.329 7.352 1.00 0.00 H new ATOM 0 HG21 THR A 91 15.288 5.163 9.976 1.00 0.00 H new ATOM 0 HG22 THR A 91 14.525 6.461 9.026 1.00 0.00 H new ATOM 0 HG23 THR A 91 13.994 4.776 8.817 1.00 0.00 H new ATOM 1430 N ALA A 92 12.894 5.707 6.284 1.00 0.00 N ATOM 1431 CA ALA A 92 11.544 5.179 6.129 1.00 0.00 C ATOM 1432 C ALA A 92 10.688 6.104 5.270 1.00 0.00 C ATOM 1433 O ALA A 92 11.027 7.271 5.070 1.00 0.00 O ATOM 1434 CB ALA A 92 10.898 4.974 7.491 1.00 0.00 C ATOM 0 H ALA A 92 12.949 6.725 6.309 1.00 0.00 H new ATOM 0 HA ALA A 92 11.613 4.216 5.623 1.00 0.00 H new ATOM 0 HB1 ALA A 92 9.890 4.579 7.360 1.00 0.00 H new ATOM 0 HB2 ALA A 92 11.491 4.268 8.073 1.00 0.00 H new ATOM 0 HB3 ALA A 92 10.849 5.927 8.018 1.00 0.00 H new ATOM 1440 N SER A 93 9.579 5.576 4.763 1.00 0.00 N ATOM 1441 CA SER A 93 8.677 6.353 3.921 1.00 0.00 C ATOM 1442 C SER A 93 7.258 6.331 4.480 1.00 0.00 C ATOM 1443 O SER A 93 6.888 5.426 5.228 1.00 0.00 O ATOM 1444 CB SER A 93 8.684 5.809 2.491 1.00 0.00 C ATOM 1445 OG SER A 93 8.302 4.444 2.464 1.00 0.00 O ATOM 0 H SER A 93 9.283 4.613 4.921 1.00 0.00 H new ATOM 0 HA SER A 93 9.028 7.385 3.910 1.00 0.00 H new ATOM 0 HB2 SER A 93 8.002 6.393 1.873 1.00 0.00 H new ATOM 0 HB3 SER A 93 9.679 5.920 2.061 1.00 0.00 H new ATOM 0 HG SER A 93 7.644 4.303 1.752 1.00 0.00 H new ATOM 1451 N MET A 94 6.467 7.333 4.110 1.00 0.00 N ATOM 1452 CA MET A 94 5.088 7.429 4.573 1.00 0.00 C ATOM 1453 C MET A 94 4.170 7.905 3.452 1.00 0.00 C ATOM 1454 O MET A 94 4.408 8.949 2.843 1.00 0.00 O ATOM 1455 CB MET A 94 4.992 8.382 5.766 1.00 0.00 C ATOM 1456 CG MET A 94 3.767 8.149 6.634 1.00 0.00 C ATOM 1457 SD MET A 94 3.187 9.655 7.437 1.00 0.00 S ATOM 1458 CE MET A 94 2.372 10.476 6.069 1.00 0.00 C ATOM 0 H MET A 94 6.758 8.090 3.491 1.00 0.00 H new ATOM 0 HA MET A 94 4.766 6.435 4.885 1.00 0.00 H new ATOM 0 HB2 MET A 94 5.887 8.275 6.379 1.00 0.00 H new ATOM 0 HB3 MET A 94 4.978 9.409 5.400 1.00 0.00 H new ATOM 0 HG2 MET A 94 2.965 7.737 6.021 1.00 0.00 H new ATOM 0 HG3 MET A 94 4.002 7.404 7.394 1.00 0.00 H new ATOM 0 HE1 MET A 94 1.796 11.322 6.443 1.00 0.00 H new ATOM 0 HE2 MET A 94 3.120 10.831 5.360 1.00 0.00 H new ATOM 0 HE3 MET A 94 1.703 9.775 5.570 1.00 0.00 H new ATOM 1468 N CYS A 95 3.122 7.134 3.184 1.00 0.00 N ATOM 1469 CA CYS A 95 2.168 7.477 2.135 1.00 0.00 C ATOM 1470 C CYS A 95 0.750 7.091 2.542 1.00 0.00 C ATOM 1471 O CYS A 95 0.551 6.215 3.383 1.00 0.00 O ATOM 1472 CB CYS A 95 2.545 6.779 0.827 1.00 0.00 C ATOM 1473 SG CYS A 95 1.174 6.609 -0.340 1.00 0.00 S ATOM 0 H CYS A 95 2.911 6.267 3.679 1.00 0.00 H new ATOM 0 HA CYS A 95 2.202 8.556 1.985 1.00 0.00 H new ATOM 0 HB2 CYS A 95 3.349 7.338 0.348 1.00 0.00 H new ATOM 0 HB3 CYS A 95 2.938 5.789 1.056 1.00 0.00 H new ATOM 0 HG CYS A 95 0.835 7.782 -0.786 1.00 0.00 H new ATOM 1479 N VAL A 96 -0.233 7.753 1.940 1.00 0.00 N ATOM 1480 CA VAL A 96 -1.634 7.480 2.239 1.00 0.00 C ATOM 1481 C VAL A 96 -2.380 7.007 0.997 1.00 0.00 C ATOM 1482 O VAL A 96 -1.947 7.249 -0.130 1.00 0.00 O ATOM 1483 CB VAL A 96 -2.340 8.726 2.805 1.00 0.00 C ATOM 1484 CG1 VAL A 96 -3.795 8.418 3.123 1.00 0.00 C ATOM 1485 CG2 VAL A 96 -1.613 9.235 4.041 1.00 0.00 C ATOM 0 H VAL A 96 -0.085 8.482 1.242 1.00 0.00 H new ATOM 0 HA VAL A 96 -1.649 6.690 2.990 1.00 0.00 H new ATOM 0 HB VAL A 96 -2.316 9.510 2.048 1.00 0.00 H new ATOM 0 HG11 VAL A 96 -4.277 9.311 3.522 1.00 0.00 H new ATOM 0 HG12 VAL A 96 -4.308 8.104 2.214 1.00 0.00 H new ATOM 0 HG13 VAL A 96 -3.845 7.618 3.862 1.00 0.00 H new ATOM 0 HG21 VAL A 96 -2.126 10.116 4.428 1.00 0.00 H new ATOM 0 HG22 VAL A 96 -1.603 8.457 4.804 1.00 0.00 H new ATOM 0 HG23 VAL A 96 -0.588 9.498 3.778 1.00 0.00 H new ATOM 1495 N PHE A 97 -3.504 6.331 1.209 1.00 0.00 N ATOM 1496 CA PHE A 97 -4.311 5.823 0.106 1.00 0.00 C ATOM 1497 C PHE A 97 -5.741 6.350 0.191 1.00 0.00 C ATOM 1498 O PHE A 97 -6.401 6.222 1.222 1.00 0.00 O ATOM 1499 CB PHE A 97 -4.318 4.293 0.113 1.00 0.00 C ATOM 1500 CG PHE A 97 -3.060 3.686 -0.439 1.00 0.00 C ATOM 1501 CD1 PHE A 97 -2.837 3.645 -1.806 1.00 0.00 C ATOM 1502 CD2 PHE A 97 -2.101 3.154 0.408 1.00 0.00 C ATOM 1503 CE1 PHE A 97 -1.681 3.087 -2.318 1.00 0.00 C ATOM 1504 CE2 PHE A 97 -0.943 2.595 -0.098 1.00 0.00 C ATOM 1505 CZ PHE A 97 -0.733 2.561 -1.462 1.00 0.00 C ATOM 0 H PHE A 97 -3.877 6.122 2.135 1.00 0.00 H new ATOM 0 HA PHE A 97 -3.868 6.173 -0.827 1.00 0.00 H new ATOM 0 HB2 PHE A 97 -4.463 3.943 1.135 1.00 0.00 H new ATOM 0 HB3 PHE A 97 -5.169 3.939 -0.469 1.00 0.00 H new ATOM 0 HD1 PHE A 97 -3.576 4.054 -2.479 1.00 0.00 H new ATOM 0 HD2 PHE A 97 -2.260 3.177 1.476 1.00 0.00 H new ATOM 0 HE1 PHE A 97 -1.519 3.062 -3.386 1.00 0.00 H new ATOM 0 HE2 PHE A 97 -0.203 2.185 0.573 1.00 0.00 H new ATOM 0 HZ PHE A 97 0.171 2.124 -1.859 1.00 0.00 H new ATOM 1515 N ARG A 98 -6.212 6.943 -0.901 1.00 0.00 N ATOM 1516 CA ARG A 98 -7.562 7.491 -0.951 1.00 0.00 C ATOM 1517 C ARG A 98 -8.280 7.054 -2.225 1.00 0.00 C ATOM 1518 O ARG A 98 -7.643 6.708 -3.220 1.00 0.00 O ATOM 1519 CB ARG A 98 -7.519 9.018 -0.875 1.00 0.00 C ATOM 1520 CG ARG A 98 -7.189 9.685 -2.200 1.00 0.00 C ATOM 1521 CD ARG A 98 -7.393 11.190 -2.133 1.00 0.00 C ATOM 1522 NE ARG A 98 -8.808 11.551 -2.134 1.00 0.00 N ATOM 1523 CZ ARG A 98 -9.252 12.787 -1.934 1.00 0.00 C ATOM 1524 NH1 ARG A 98 -8.395 13.775 -1.719 1.00 0.00 N ATOM 1525 NH2 ARG A 98 -10.555 13.036 -1.950 1.00 0.00 N ATOM 0 H ARG A 98 -5.679 7.056 -1.763 1.00 0.00 H new ATOM 0 HA ARG A 98 -8.115 7.107 -0.093 1.00 0.00 H new ATOM 0 HB2 ARG A 98 -8.484 9.383 -0.525 1.00 0.00 H new ATOM 0 HB3 ARG A 98 -6.778 9.316 -0.134 1.00 0.00 H new ATOM 0 HG2 ARG A 98 -6.155 9.469 -2.470 1.00 0.00 H new ATOM 0 HG3 ARG A 98 -7.818 9.266 -2.986 1.00 0.00 H new ATOM 0 HD2 ARG A 98 -6.920 11.580 -1.232 1.00 0.00 H new ATOM 0 HD3 ARG A 98 -6.898 11.661 -2.982 1.00 0.00 H new ATOM 0 HE ARG A 98 -9.493 10.813 -2.297 1.00 0.00 H new ATOM 0 HH11 ARG A 98 -7.393 13.587 -1.707 1.00 0.00 H new ATOM 0 HH12 ARG A 98 -8.738 14.723 -1.566 1.00 0.00 H new ATOM 0 HH21 ARG A 98 -11.217 12.278 -2.116 1.00 0.00 H new ATOM 0 HH22 ARG A 98 -10.895 13.985 -1.796 1.00 0.00 H new ATOM 1539 N HIS A 99 -9.608 7.073 -2.186 1.00 0.00 N ATOM 1540 CA HIS A 99 -10.413 6.679 -3.337 1.00 0.00 C ATOM 1541 C HIS A 99 -10.256 7.681 -4.477 1.00 0.00 C ATOM 1542 O HIS A 99 -10.096 8.880 -4.246 1.00 0.00 O ATOM 1543 CB HIS A 99 -11.885 6.565 -2.942 1.00 0.00 C ATOM 1544 CG HIS A 99 -12.680 5.673 -3.845 1.00 0.00 C ATOM 1545 ND1 HIS A 99 -12.807 5.896 -5.200 1.00 0.00 N ATOM 1546 CD2 HIS A 99 -13.390 4.551 -3.582 1.00 0.00 C ATOM 1547 CE1 HIS A 99 -13.562 4.950 -5.731 1.00 0.00 C ATOM 1548 NE2 HIS A 99 -13.929 4.122 -4.769 1.00 0.00 N ATOM 0 H HIS A 99 -10.150 7.357 -1.370 1.00 0.00 H new ATOM 0 HA HIS A 99 -10.061 5.706 -3.680 1.00 0.00 H new ATOM 0 HB2 HIS A 99 -11.951 6.187 -1.922 1.00 0.00 H new ATOM 0 HB3 HIS A 99 -12.331 7.560 -2.943 1.00 0.00 H new ATOM 0 HD2 HIS A 99 -13.510 4.081 -2.617 1.00 0.00 H new ATOM 0 HE1 HIS A 99 -13.833 4.868 -6.773 1.00 0.00 H new ATOM 0 HE2 HIS A 99 -14.518 3.298 -4.889 1.00 0.00 H new