USER MOD reduce.3.24.130724 H: found=0, std=0, add=416, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 419 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 26 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 58 GLN : amide:sc= -4.44! C(o=-4.4!,f=-5.8!) USER MOD Set 2.1: A 18 TYR OH : rot 162:sc= 0.0952 USER MOD Set 2.2: A 83 GLN :FLIP amide:sc= 0.1 F(o=-0.89,f=0.2) USER MOD Single : A 11 TYR OH : rot -162:sc= 0.305 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN :FLIP amide:sc= -2.16! C(o=-6.2!,f=-2.2!) USER MOD Single : A 38 ASN :FLIP amide:sc= -0.569 F(o=-3.8!,f=-0.57) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 ASN :FLIP amide:sc= -0.857 F(o=-7.3!,f=-0.86) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -0.135 X(o=-0.13,f=0) USER MOD Single : A 51 SER OG : rot 87:sc= 1.2 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ -171:sc= -0.874 (180deg=-1.33) USER MOD Single : A 78 ASN : amide:sc= -0.068 K(o=-0.068,f=-1.7!) USER MOD Single : A 81 ASN :FLIP amide:sc= -14! C(o=-17!,f=-14!) USER MOD Single : A 84 THR OG1 : rot 180:sc= 0.0549 USER MOD ----------------------------------------------------------------- ATOM 151 N TYR A 11 -19.467 1.502 -0.002 1.00 0.00 N ATOM 152 CA TYR A 11 -18.425 1.014 0.894 1.00 0.00 C ATOM 153 C TYR A 11 -17.113 1.750 0.641 1.00 0.00 C ATOM 154 O TYR A 11 -16.514 1.622 -0.426 1.00 0.00 O ATOM 155 CB TYR A 11 -18.220 -0.499 0.709 1.00 0.00 C ATOM 156 CG TYR A 11 -16.922 -1.015 1.298 1.00 0.00 C ATOM 157 CD1 TYR A 11 -16.776 -1.192 2.671 1.00 0.00 C ATOM 158 CD2 TYR A 11 -15.841 -1.320 0.480 1.00 0.00 C ATOM 159 CE1 TYR A 11 -15.587 -1.658 3.207 1.00 0.00 C ATOM 160 CE2 TYR A 11 -14.651 -1.788 1.010 1.00 0.00 C ATOM 161 CZ TYR A 11 -14.531 -1.954 2.373 1.00 0.00 C ATOM 162 OH TYR A 11 -13.348 -2.415 2.903 1.00 0.00 O ATOM 0 HA TYR A 11 -18.742 1.204 1.919 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -19.054 -1.029 1.170 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -18.244 -0.732 -0.355 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -17.602 -0.963 3.328 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -15.931 -1.190 -0.588 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -15.488 -1.789 4.274 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -13.821 -2.022 0.359 1.00 0.00 H new ATOM 0 HH TYR A 11 -12.629 -2.303 2.246 1.00 0.00 H new ATOM 172 N THR A 12 -16.675 2.523 1.629 1.00 0.00 N ATOM 173 CA THR A 12 -15.432 3.273 1.514 1.00 0.00 C ATOM 174 C THR A 12 -14.334 2.657 2.374 1.00 0.00 C ATOM 175 O THR A 12 -14.488 2.543 3.591 1.00 0.00 O ATOM 176 CB THR A 12 -15.611 4.745 1.935 1.00 0.00 C ATOM 177 OG1 THR A 12 -16.344 5.458 0.931 1.00 0.00 O ATOM 178 CG2 THR A 12 -14.257 5.412 2.157 1.00 0.00 C ATOM 0 H THR A 12 -17.162 2.646 2.517 1.00 0.00 H new ATOM 0 HA THR A 12 -15.146 3.232 0.463 1.00 0.00 H new ATOM 0 HB THR A 12 -16.168 4.768 2.872 1.00 0.00 H new ATOM 0 HG1 THR A 12 -16.454 6.392 1.208 1.00 0.00 H new ATOM 0 HG21 THR A 12 -14.407 6.450 2.453 1.00 0.00 H new ATOM 0 HG22 THR A 12 -13.716 4.885 2.943 1.00 0.00 H new ATOM 0 HG23 THR A 12 -13.679 5.378 1.233 1.00 0.00 H new ATOM 186 N PRO A 13 -13.208 2.249 1.762 1.00 0.00 N ATOM 187 CA PRO A 13 -12.095 1.676 2.482 1.00 0.00 C ATOM 188 C PRO A 13 -11.033 2.719 2.795 1.00 0.00 C ATOM 189 O PRO A 13 -10.313 3.179 1.907 1.00 0.00 O ATOM 190 CB PRO A 13 -11.566 0.646 1.493 1.00 0.00 C ATOM 191 CG PRO A 13 -11.920 1.175 0.134 1.00 0.00 C ATOM 192 CD PRO A 13 -12.928 2.289 0.325 1.00 0.00 C ATOM 0 HA PRO A 13 -12.377 1.259 3.449 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.488 0.520 1.596 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -12.019 -0.331 1.664 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -11.031 1.546 -0.376 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -12.337 0.383 -0.488 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -12.523 3.254 0.021 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -13.829 2.121 -0.265 1.00 0.00 H new ATOM 200 N CYS A 14 -10.960 3.090 4.065 1.00 0.00 N ATOM 201 CA CYS A 14 -9.991 4.073 4.541 1.00 0.00 C ATOM 202 C CYS A 14 -10.345 5.466 4.043 1.00 0.00 C ATOM 203 O CYS A 14 -10.903 5.630 2.956 1.00 0.00 O ATOM 204 CB CYS A 14 -8.571 3.690 4.118 1.00 0.00 C ATOM 205 SG CYS A 14 -7.824 4.767 2.856 1.00 0.00 S ATOM 0 H CYS A 14 -11.569 2.720 4.795 1.00 0.00 H new ATOM 0 HA CYS A 14 -10.028 4.082 5.630 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.932 3.694 5.001 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.585 2.668 3.739 1.00 0.00 H new ATOM 210 N SER A 15 -10.015 6.470 4.848 1.00 0.00 N ATOM 211 CA SER A 15 -10.314 7.856 4.504 1.00 0.00 C ATOM 212 C SER A 15 -9.627 8.823 5.462 1.00 0.00 C ATOM 213 O SER A 15 -9.414 8.506 6.632 1.00 0.00 O ATOM 214 CB SER A 15 -11.825 8.089 4.527 1.00 0.00 C ATOM 215 OG SER A 15 -12.364 7.810 5.807 1.00 0.00 O ATOM 0 H SER A 15 -9.541 6.350 5.743 1.00 0.00 H new ATOM 0 HA SER A 15 -9.934 8.043 3.500 1.00 0.00 H new ATOM 0 HB2 SER A 15 -12.041 9.122 4.255 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.305 7.456 3.781 1.00 0.00 H new ATOM 0 HG SER A 15 -13.331 7.968 5.796 1.00 0.00 H new ATOM 221 N GLY A 16 -9.286 10.003 4.957 1.00 0.00 N ATOM 222 CA GLY A 16 -8.635 11.003 5.782 1.00 0.00 C ATOM 223 C GLY A 16 -7.141 11.086 5.543 1.00 0.00 C ATOM 224 O GLY A 16 -6.669 11.961 4.818 1.00 0.00 O ATOM 0 H GLY A 16 -9.449 10.285 3.990 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -9.084 11.977 5.585 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -8.817 10.775 6.832 1.00 0.00 H new ATOM 228 N LEU A 17 -6.396 10.171 6.155 1.00 0.00 N ATOM 229 CA LEU A 17 -4.944 10.150 6.020 1.00 0.00 C ATOM 230 C LEU A 17 -4.519 9.895 4.577 1.00 0.00 C ATOM 231 O LEU A 17 -3.696 10.627 4.028 1.00 0.00 O ATOM 232 CB LEU A 17 -4.342 9.078 6.936 1.00 0.00 C ATOM 233 CG LEU A 17 -4.710 9.202 8.419 1.00 0.00 C ATOM 234 CD1 LEU A 17 -4.080 8.073 9.220 1.00 0.00 C ATOM 235 CD2 LEU A 17 -4.276 10.553 8.972 1.00 0.00 C ATOM 0 H LEU A 17 -6.774 9.434 6.750 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.571 11.131 6.314 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.661 8.098 6.580 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.256 9.113 6.844 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.794 9.128 8.509 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.352 8.177 10.271 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.441 7.115 8.845 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.996 8.117 9.120 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.547 10.619 10.026 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.196 10.659 8.868 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.774 11.349 8.419 1.00 0.00 H new ATOM 247 N TYR A 18 -5.083 8.857 3.965 1.00 0.00 N ATOM 248 CA TYR A 18 -4.745 8.512 2.587 1.00 0.00 C ATOM 249 C TYR A 18 -5.998 8.497 1.718 1.00 0.00 C ATOM 250 O TYR A 18 -5.995 8.974 0.583 1.00 0.00 O ATOM 251 CB TYR A 18 -4.051 7.145 2.567 1.00 0.00 C ATOM 252 CG TYR A 18 -3.124 6.948 3.747 1.00 0.00 C ATOM 253 CD1 TYR A 18 -1.994 7.740 3.912 1.00 0.00 C ATOM 254 CD2 TYR A 18 -3.395 5.985 4.709 1.00 0.00 C ATOM 255 CE1 TYR A 18 -1.161 7.577 5.003 1.00 0.00 C ATOM 256 CE2 TYR A 18 -2.565 5.812 5.800 1.00 0.00 C ATOM 257 CZ TYR A 18 -1.452 6.612 5.944 1.00 0.00 C ATOM 258 OH TYR A 18 -0.626 6.446 7.031 1.00 0.00 O ATOM 0 H TYR A 18 -5.773 8.243 4.399 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.067 9.263 2.180 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.805 6.358 2.566 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.483 7.043 1.642 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.763 8.495 3.176 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -4.270 5.360 4.603 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.288 8.202 5.118 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.787 5.054 6.536 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.100 5.948 7.729 1.00 0.00 H new ATOM 268 N GLY A 19 -7.062 7.939 2.276 1.00 0.00 N ATOM 269 CA GLY A 19 -8.346 7.888 1.596 1.00 0.00 C ATOM 270 C GLY A 19 -8.337 7.170 0.259 1.00 0.00 C ATOM 271 O GLY A 19 -9.336 7.216 -0.460 1.00 0.00 O ATOM 0 H GLY A 19 -7.060 7.513 3.203 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.067 7.397 2.250 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.699 8.908 1.441 1.00 0.00 H new ATOM 275 N THR A 20 -7.240 6.504 -0.093 1.00 0.00 N ATOM 276 CA THR A 20 -7.188 5.810 -1.376 1.00 0.00 C ATOM 277 C THR A 20 -6.710 4.365 -1.250 1.00 0.00 C ATOM 278 O THR A 20 -5.510 4.101 -1.164 1.00 0.00 O ATOM 279 CB THR A 20 -6.280 6.551 -2.374 1.00 0.00 C ATOM 280 OG1 THR A 20 -6.725 7.903 -2.524 1.00 0.00 O ATOM 281 CG2 THR A 20 -6.288 5.860 -3.731 1.00 0.00 C ATOM 0 H THR A 20 -6.396 6.430 0.475 1.00 0.00 H new ATOM 0 HA THR A 20 -8.213 5.797 -1.746 1.00 0.00 H new ATOM 0 HB THR A 20 -5.262 6.540 -1.984 1.00 0.00 H new ATOM 0 HG1 THR A 20 -6.143 8.370 -3.159 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.639 6.402 -4.419 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.927 4.838 -3.621 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.304 5.845 -4.126 1.00 0.00 H new ATOM 289 N ALA A 21 -7.662 3.436 -1.237 1.00 0.00 N ATOM 290 CA ALA A 21 -7.349 2.010 -1.166 1.00 0.00 C ATOM 291 C ALA A 21 -6.604 1.566 -2.427 1.00 0.00 C ATOM 292 O ALA A 21 -6.811 2.133 -3.500 1.00 0.00 O ATOM 293 CB ALA A 21 -8.635 1.214 -0.992 1.00 0.00 C ATOM 0 H ALA A 21 -8.660 3.645 -1.275 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.702 1.826 -0.308 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -8.401 0.151 -0.939 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -9.132 1.522 -0.072 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.295 1.398 -1.840 1.00 0.00 H new ATOM 299 N GLN A 22 -5.742 0.550 -2.304 1.00 0.00 N ATOM 300 CA GLN A 22 -4.976 0.060 -3.451 1.00 0.00 C ATOM 301 C GLN A 22 -4.172 -1.179 -3.071 1.00 0.00 C ATOM 302 O GLN A 22 -4.145 -1.575 -1.909 1.00 0.00 O ATOM 303 CB GLN A 22 -4.045 1.157 -3.995 1.00 0.00 C ATOM 304 CG GLN A 22 -3.163 1.816 -2.942 1.00 0.00 C ATOM 305 CD GLN A 22 -2.158 2.781 -3.542 1.00 0.00 C ATOM 306 OE1 GLN A 22 -1.736 2.512 -4.771 1.00 0.00 O flip ATOM 307 NE2 GLN A 22 -1.767 3.761 -2.907 1.00 0.00 N flip ATOM 0 H GLN A 22 -5.560 0.057 -1.430 1.00 0.00 H new ATOM 0 HA GLN A 22 -5.681 -0.212 -4.237 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.407 0.725 -4.766 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.651 1.925 -4.476 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.792 2.349 -2.229 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -2.632 1.045 -2.384 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.117 3.931 -1.964 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.093 4.403 -3.324 1.00 0.00 H new ATOM 316 N CYS A 23 -3.518 -1.791 -4.053 1.00 0.00 N ATOM 317 CA CYS A 23 -2.724 -2.992 -3.805 1.00 0.00 C ATOM 318 C CYS A 23 -1.239 -2.653 -3.731 1.00 0.00 C ATOM 319 O CYS A 23 -0.681 -2.072 -4.662 1.00 0.00 O ATOM 320 CB CYS A 23 -2.961 -4.028 -4.904 1.00 0.00 C ATOM 321 SG CYS A 23 -4.718 -4.343 -5.275 1.00 0.00 S ATOM 0 H CYS A 23 -3.521 -1.478 -5.024 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.037 -3.410 -2.848 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.464 -3.694 -5.815 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.490 -4.966 -4.610 1.00 0.00 H new ATOM 326 N CYS A 24 -0.601 -3.025 -2.622 1.00 0.00 N ATOM 327 CA CYS A 24 0.823 -2.751 -2.433 1.00 0.00 C ATOM 328 C CYS A 24 1.640 -4.037 -2.501 1.00 0.00 C ATOM 329 O CYS A 24 1.559 -4.884 -1.610 1.00 0.00 O ATOM 330 CB CYS A 24 1.056 -2.047 -1.092 1.00 0.00 C ATOM 331 SG CYS A 24 0.319 -0.384 -0.997 1.00 0.00 S ATOM 0 H CYS A 24 -1.045 -3.514 -1.845 1.00 0.00 H new ATOM 0 HA CYS A 24 1.152 -2.095 -3.239 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.644 -2.663 -0.293 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.129 -1.970 -0.914 1.00 0.00 H new ATOM 336 N ALA A 25 2.428 -4.175 -3.565 1.00 0.00 N ATOM 337 CA ALA A 25 3.263 -5.352 -3.748 1.00 0.00 C ATOM 338 C ALA A 25 4.561 -5.220 -2.962 1.00 0.00 C ATOM 339 O ALA A 25 5.498 -4.551 -3.399 1.00 0.00 O ATOM 340 CB ALA A 25 3.552 -5.576 -5.225 1.00 0.00 C ATOM 0 H ALA A 25 2.503 -3.484 -4.312 1.00 0.00 H new ATOM 0 HA ALA A 25 2.721 -6.218 -3.368 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.178 -6.461 -5.343 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.614 -5.721 -5.761 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.071 -4.707 -5.630 1.00 0.00 H new ATOM 346 N THR A 26 4.606 -5.861 -1.800 1.00 0.00 N ATOM 347 CA THR A 26 5.783 -5.805 -0.942 1.00 0.00 C ATOM 348 C THR A 26 6.969 -6.521 -1.573 1.00 0.00 C ATOM 349 O THR A 26 6.808 -7.355 -2.464 1.00 0.00 O ATOM 350 CB THR A 26 5.515 -6.433 0.437 1.00 0.00 C ATOM 351 OG1 THR A 26 5.205 -7.825 0.291 1.00 0.00 O ATOM 352 CG2 THR A 26 4.371 -5.728 1.151 1.00 0.00 C ATOM 0 H THR A 26 3.841 -6.425 -1.430 1.00 0.00 H new ATOM 0 HA THR A 26 6.017 -4.748 -0.819 1.00 0.00 H new ATOM 0 HB THR A 26 6.417 -6.320 1.038 1.00 0.00 H new ATOM 0 HG1 THR A 26 5.038 -8.217 1.173 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.206 -6.194 2.122 1.00 0.00 H new ATOM 0 HG22 THR A 26 4.622 -4.677 1.291 1.00 0.00 H new ATOM 0 HG23 THR A 26 3.464 -5.807 0.552 1.00 0.00 H new ATOM 360 N ASP A 27 8.161 -6.182 -1.096 1.00 0.00 N ATOM 361 CA ASP A 27 9.389 -6.788 -1.587 1.00 0.00 C ATOM 362 C ASP A 27 9.688 -8.086 -0.841 1.00 0.00 C ATOM 363 O ASP A 27 8.984 -8.439 0.106 1.00 0.00 O ATOM 364 CB ASP A 27 10.551 -5.810 -1.428 1.00 0.00 C ATOM 365 CG ASP A 27 10.599 -4.776 -2.538 1.00 0.00 C ATOM 366 OD1 ASP A 27 11.077 -5.113 -3.642 1.00 0.00 O ATOM 367 OD2 ASP A 27 10.159 -3.632 -2.303 1.00 0.00 O ATOM 0 H ASP A 27 8.301 -5.485 -0.364 1.00 0.00 H new ATOM 0 HA ASP A 27 9.261 -7.023 -2.644 1.00 0.00 H new ATOM 0 HB2 ASP A 27 10.465 -5.303 -0.467 1.00 0.00 H new ATOM 0 HB3 ASP A 27 11.489 -6.365 -1.413 1.00 0.00 H new ATOM 440 N ASP A 33 9.851 -0.644 0.901 1.00 0.00 N ATOM 441 CA ASP A 33 8.804 0.043 0.156 1.00 0.00 C ATOM 442 C ASP A 33 7.961 -0.970 -0.618 1.00 0.00 C ATOM 443 O ASP A 33 8.454 -2.036 -0.985 1.00 0.00 O ATOM 444 CB ASP A 33 9.419 1.058 -0.811 1.00 0.00 C ATOM 445 CG ASP A 33 10.271 2.094 -0.103 1.00 0.00 C ATOM 446 OD1 ASP A 33 11.456 1.805 0.164 1.00 0.00 O ATOM 447 OD2 ASP A 33 9.752 3.193 0.185 1.00 0.00 O ATOM 0 HA ASP A 33 8.164 0.573 0.861 1.00 0.00 H new ATOM 0 HB2 ASP A 33 10.029 0.532 -1.545 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.623 1.561 -1.359 1.00 0.00 H new ATOM 452 N LEU A 34 6.691 -0.645 -0.867 1.00 0.00 N ATOM 453 CA LEU A 34 5.812 -1.549 -1.603 1.00 0.00 C ATOM 454 C LEU A 34 5.209 -0.835 -2.808 1.00 0.00 C ATOM 455 O LEU A 34 4.720 0.288 -2.692 1.00 0.00 O ATOM 456 CB LEU A 34 4.675 -2.098 -0.723 1.00 0.00 C ATOM 457 CG LEU A 34 4.777 -1.830 0.780 1.00 0.00 C ATOM 458 CD1 LEU A 34 3.488 -2.251 1.482 1.00 0.00 C ATOM 459 CD2 LEU A 34 5.968 -2.577 1.368 1.00 0.00 C ATOM 0 H LEU A 34 6.254 0.228 -0.573 1.00 0.00 H new ATOM 0 HA LEU A 34 6.424 -2.389 -1.932 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.735 -1.677 -1.080 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.619 -3.176 -0.873 1.00 0.00 H new ATOM 0 HG LEU A 34 4.924 -0.761 0.935 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.575 -2.055 2.551 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.650 -1.684 1.076 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.317 -3.315 1.321 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.030 -2.378 2.438 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.843 -3.647 1.204 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.884 -2.240 0.883 1.00 0.00 H new ATOM 471 N ASP A 35 5.245 -1.491 -3.961 1.00 0.00 N ATOM 472 CA ASP A 35 4.691 -0.916 -5.181 1.00 0.00 C ATOM 473 C ASP A 35 3.171 -0.852 -5.088 1.00 0.00 C ATOM 474 O ASP A 35 2.481 -1.844 -5.322 1.00 0.00 O ATOM 475 CB ASP A 35 5.106 -1.752 -6.394 1.00 0.00 C ATOM 476 CG ASP A 35 6.613 -1.843 -6.543 1.00 0.00 C ATOM 477 OD1 ASP A 35 7.200 -0.950 -7.187 1.00 0.00 O ATOM 478 OD2 ASP A 35 7.205 -2.808 -6.014 1.00 0.00 O ATOM 0 H ASP A 35 5.651 -2.419 -4.077 1.00 0.00 H new ATOM 0 HA ASP A 35 5.080 0.095 -5.299 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.691 -2.756 -6.300 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.680 -1.315 -7.297 1.00 0.00 H new ATOM 483 N CYS A 36 2.652 0.326 -4.753 1.00 0.00 N ATOM 484 CA CYS A 36 1.213 0.513 -4.609 1.00 0.00 C ATOM 485 C CYS A 36 0.591 1.125 -5.863 1.00 0.00 C ATOM 486 O CYS A 36 0.923 2.247 -6.248 1.00 0.00 O ATOM 487 CB CYS A 36 0.924 1.393 -3.389 1.00 0.00 C ATOM 488 SG CYS A 36 1.719 0.810 -1.856 1.00 0.00 S ATOM 0 H CYS A 36 3.206 1.164 -4.577 1.00 0.00 H new ATOM 0 HA CYS A 36 0.760 -0.468 -4.466 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.260 2.409 -3.598 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.154 1.439 -3.233 1.00 0.00 H new ATOM 493 N ALA A 37 -0.313 0.375 -6.496 1.00 0.00 N ATOM 494 CA ALA A 37 -0.991 0.844 -7.699 1.00 0.00 C ATOM 495 C ALA A 37 -2.481 1.047 -7.437 1.00 0.00 C ATOM 496 O ALA A 37 -3.154 0.165 -6.905 1.00 0.00 O ATOM 497 CB ALA A 37 -0.783 -0.137 -8.842 1.00 0.00 C ATOM 0 H ALA A 37 -0.590 -0.559 -6.193 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.560 1.804 -7.981 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.295 0.228 -9.732 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.283 -0.233 -9.050 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.187 -1.110 -8.564 1.00 0.00 H new ATOM 503 N ASN A 38 -2.988 2.213 -7.822 1.00 0.00 N ATOM 504 CA ASN A 38 -4.397 2.546 -7.623 1.00 0.00 C ATOM 505 C ASN A 38 -5.290 1.786 -8.607 1.00 0.00 C ATOM 506 O ASN A 38 -5.210 2.009 -9.814 1.00 0.00 O ATOM 507 CB ASN A 38 -4.608 4.059 -7.780 1.00 0.00 C ATOM 508 CG ASN A 38 -6.064 4.453 -8.000 1.00 0.00 C ATOM 509 OD1 ASN A 38 -6.998 3.655 -7.488 1.00 0.00 O flip ATOM 510 ND2 ASN A 38 -6.346 5.472 -8.631 1.00 0.00 N flip ATOM 0 H ASN A 38 -2.444 2.947 -8.275 1.00 0.00 H new ATOM 0 HA ASN A 38 -4.676 2.247 -6.613 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -4.234 4.564 -6.889 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -4.013 4.415 -8.621 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -5.603 6.060 -9.009 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -7.323 5.728 -8.776 1.00 0.00 H new ATOM 517 N PRO A 39 -6.151 0.874 -8.105 1.00 0.00 N ATOM 518 CA PRO A 39 -7.061 0.104 -8.950 1.00 0.00 C ATOM 519 C PRO A 39 -8.366 0.848 -9.234 1.00 0.00 C ATOM 520 O PRO A 39 -9.225 0.954 -8.358 1.00 0.00 O ATOM 521 CB PRO A 39 -7.335 -1.141 -8.109 1.00 0.00 C ATOM 522 CG PRO A 39 -7.218 -0.687 -6.693 1.00 0.00 C ATOM 523 CD PRO A 39 -6.290 0.505 -6.682 1.00 0.00 C ATOM 0 HA PRO A 39 -6.634 -0.102 -9.931 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -8.327 -1.544 -8.313 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -6.618 -1.932 -8.330 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -8.196 -0.417 -6.293 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -6.826 -1.486 -6.064 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -6.704 1.326 -6.097 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -5.326 0.254 -6.240 1.00 0.00 H new ATOM 531 N PRO A 40 -8.539 1.377 -10.462 1.00 0.00 N ATOM 532 CA PRO A 40 -9.755 2.104 -10.832 1.00 0.00 C ATOM 533 C PRO A 40 -10.932 1.166 -11.071 1.00 0.00 C ATOM 534 O PRO A 40 -10.966 0.442 -12.068 1.00 0.00 O ATOM 535 CB PRO A 40 -9.359 2.807 -12.130 1.00 0.00 C ATOM 536 CG PRO A 40 -8.319 1.927 -12.730 1.00 0.00 C ATOM 537 CD PRO A 40 -7.572 1.313 -11.577 1.00 0.00 C ATOM 0 HA PRO A 40 -10.086 2.784 -10.047 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -10.214 2.921 -12.796 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -8.970 3.807 -11.937 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -8.773 1.157 -13.354 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -7.646 2.499 -13.369 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -7.276 0.286 -11.792 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -6.661 1.866 -11.350 1.00 0.00 H new ATOM 545 N ALA A 41 -11.897 1.189 -10.155 1.00 0.00 N ATOM 546 CA ALA A 41 -13.079 0.340 -10.260 1.00 0.00 C ATOM 547 C ALA A 41 -14.045 0.607 -9.112 1.00 0.00 C ATOM 548 O ALA A 41 -13.776 1.435 -8.241 1.00 0.00 O ATOM 549 CB ALA A 41 -12.678 -1.129 -10.278 1.00 0.00 C ATOM 0 H ALA A 41 -11.883 1.788 -9.330 1.00 0.00 H new ATOM 0 HA ALA A 41 -13.585 0.579 -11.196 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -13.571 -1.749 -10.357 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -12.028 -1.318 -11.133 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -12.147 -1.373 -9.358 1.00 0.00 H new ATOM 555 N THR A 42 -15.169 -0.103 -9.116 1.00 0.00 N ATOM 556 CA THR A 42 -16.174 0.052 -8.073 1.00 0.00 C ATOM 557 C THR A 42 -16.058 -1.071 -7.045 1.00 0.00 C ATOM 558 O THR A 42 -16.647 -2.141 -7.206 1.00 0.00 O ATOM 559 CB THR A 42 -17.604 0.063 -8.669 1.00 0.00 C ATOM 560 OG1 THR A 42 -17.784 1.233 -9.477 1.00 0.00 O ATOM 561 CG2 THR A 42 -18.680 0.025 -7.584 1.00 0.00 C ATOM 0 H THR A 42 -15.406 -0.791 -9.831 1.00 0.00 H new ATOM 0 HA THR A 42 -15.994 1.009 -7.583 1.00 0.00 H new ATOM 0 HB THR A 42 -17.711 -0.835 -9.277 1.00 0.00 H new ATOM 0 HG1 THR A 42 -18.689 1.235 -9.853 1.00 0.00 H new ATOM 0 HG21 THR A 42 -19.666 0.034 -8.049 1.00 0.00 H new ATOM 0 HG22 THR A 42 -18.567 -0.883 -6.991 1.00 0.00 H new ATOM 0 HG23 THR A 42 -18.576 0.896 -6.937 1.00 0.00 H new ATOM 569 N LEU A 43 -15.282 -0.820 -5.994 1.00 0.00 N ATOM 570 CA LEU A 43 -15.081 -1.800 -4.934 1.00 0.00 C ATOM 571 C LEU A 43 -16.414 -2.161 -4.281 1.00 0.00 C ATOM 572 O LEU A 43 -16.911 -1.436 -3.418 1.00 0.00 O ATOM 573 CB LEU A 43 -14.109 -1.244 -3.883 1.00 0.00 C ATOM 574 CG LEU A 43 -12.905 -0.480 -4.448 1.00 0.00 C ATOM 575 CD1 LEU A 43 -12.154 0.233 -3.333 1.00 0.00 C ATOM 576 CD2 LEU A 43 -11.971 -1.422 -5.196 1.00 0.00 C ATOM 0 H LEU A 43 -14.781 0.058 -5.855 1.00 0.00 H new ATOM 0 HA LEU A 43 -14.654 -2.703 -5.369 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -14.660 -0.581 -3.216 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -13.742 -2.072 -3.277 1.00 0.00 H new ATOM 0 HG LEU A 43 -13.276 0.266 -5.150 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -11.303 0.770 -3.753 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -12.821 0.940 -2.839 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -11.799 -0.499 -2.607 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -11.124 -0.859 -5.588 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -11.610 -2.193 -4.515 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -12.509 -1.889 -6.021 1.00 0.00 H new ATOM 588 N ALA A 44 -16.990 -3.287 -4.705 1.00 0.00 N ATOM 589 CA ALA A 44 -18.271 -3.749 -4.175 1.00 0.00 C ATOM 590 C ALA A 44 -18.255 -3.824 -2.651 1.00 0.00 C ATOM 591 O ALA A 44 -19.224 -3.448 -1.991 1.00 0.00 O ATOM 592 CB ALA A 44 -18.629 -5.103 -4.767 1.00 0.00 C ATOM 0 H ALA A 44 -16.587 -3.897 -5.416 1.00 0.00 H new ATOM 0 HA ALA A 44 -19.031 -3.022 -4.463 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -19.586 -5.435 -4.363 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -18.702 -5.018 -5.851 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -17.856 -5.828 -4.511 1.00 0.00 H new ATOM 598 N ASN A 45 -17.151 -4.316 -2.099 1.00 0.00 N ATOM 599 CA ASN A 45 -17.006 -4.440 -0.654 1.00 0.00 C ATOM 600 C ASN A 45 -15.553 -4.713 -0.277 1.00 0.00 C ATOM 601 O ASN A 45 -14.651 -4.543 -1.099 1.00 0.00 O ATOM 602 CB ASN A 45 -17.924 -5.544 -0.107 1.00 0.00 C ATOM 603 CG ASN A 45 -17.861 -6.826 -0.916 1.00 0.00 C ATOM 604 OD1 ASN A 45 -16.659 -7.234 -1.301 1.00 0.00 O flip ATOM 605 ND2 ASN A 45 -18.888 -7.453 -1.179 1.00 0.00 N flip ATOM 0 H ASN A 45 -16.342 -4.636 -2.632 1.00 0.00 H new ATOM 0 HA ASN A 45 -17.303 -3.494 -0.202 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -17.648 -5.759 0.925 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -18.951 -5.180 -0.093 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -19.793 -7.104 -0.864 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -18.833 -8.321 -1.712 1.00 0.00 H new ATOM 612 N ALA A 46 -15.326 -5.133 0.962 1.00 0.00 N ATOM 613 CA ALA A 46 -13.977 -5.411 1.435 1.00 0.00 C ATOM 614 C ALA A 46 -13.396 -6.661 0.788 1.00 0.00 C ATOM 615 O ALA A 46 -12.346 -6.605 0.154 1.00 0.00 O ATOM 616 CB ALA A 46 -13.965 -5.538 2.950 1.00 0.00 C ATOM 0 H ALA A 46 -16.058 -5.288 1.655 1.00 0.00 H new ATOM 0 HA ALA A 46 -13.345 -4.571 1.145 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -12.950 -5.746 3.290 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -14.313 -4.606 3.396 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -14.623 -6.353 3.252 1.00 0.00 H new ATOM 622 N THR A 47 -14.080 -7.787 0.954 1.00 0.00 N ATOM 623 CA THR A 47 -13.626 -9.050 0.381 1.00 0.00 C ATOM 624 C THR A 47 -13.375 -8.916 -1.120 1.00 0.00 C ATOM 625 O THR A 47 -12.674 -9.732 -1.719 1.00 0.00 O ATOM 626 CB THR A 47 -14.651 -10.174 0.626 1.00 0.00 C ATOM 627 OG1 THR A 47 -14.947 -10.271 2.024 1.00 0.00 O ATOM 628 CG2 THR A 47 -14.123 -11.511 0.125 1.00 0.00 C ATOM 0 H THR A 47 -14.951 -7.852 1.481 1.00 0.00 H new ATOM 0 HA THR A 47 -12.690 -9.308 0.877 1.00 0.00 H new ATOM 0 HB THR A 47 -15.560 -9.930 0.076 1.00 0.00 H new ATOM 0 HG1 THR A 47 -15.600 -10.986 2.171 1.00 0.00 H new ATOM 0 HG21 THR A 47 -14.865 -12.288 0.310 1.00 0.00 H new ATOM 0 HG22 THR A 47 -13.924 -11.446 -0.945 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.201 -11.758 0.651 1.00 0.00 H new ATOM 636 N HIS A 48 -13.946 -7.877 -1.720 1.00 0.00 N ATOM 637 CA HIS A 48 -13.802 -7.647 -3.153 1.00 0.00 C ATOM 638 C HIS A 48 -12.413 -7.129 -3.506 1.00 0.00 C ATOM 639 O HIS A 48 -11.712 -7.743 -4.312 1.00 0.00 O ATOM 640 CB HIS A 48 -14.874 -6.675 -3.655 1.00 0.00 C ATOM 641 CG HIS A 48 -14.783 -6.382 -5.122 1.00 0.00 C ATOM 642 ND1 HIS A 48 -15.527 -7.055 -6.069 1.00 0.00 N ATOM 643 CD2 HIS A 48 -14.035 -5.481 -5.806 1.00 0.00 C ATOM 644 CE1 HIS A 48 -15.240 -6.581 -7.269 1.00 0.00 C ATOM 645 NE2 HIS A 48 -14.340 -5.626 -7.136 1.00 0.00 N ATOM 0 H HIS A 48 -14.513 -7.181 -1.236 1.00 0.00 H new ATOM 0 HA HIS A 48 -13.935 -8.608 -3.651 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -15.858 -7.089 -3.437 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -14.792 -5.740 -3.101 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -13.331 -4.780 -5.383 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -15.670 -6.918 -8.201 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -13.936 -5.083 -7.899 1.00 0.00 H new ATOM 654 N PHE A 49 -12.005 -6.008 -2.915 1.00 0.00 N ATOM 655 CA PHE A 49 -10.686 -5.469 -3.218 1.00 0.00 C ATOM 656 C PHE A 49 -9.623 -6.212 -2.423 1.00 0.00 C ATOM 657 O PHE A 49 -8.435 -6.149 -2.739 1.00 0.00 O ATOM 658 CB PHE A 49 -10.619 -3.946 -3.028 1.00 0.00 C ATOM 659 CG PHE A 49 -10.501 -3.450 -1.619 1.00 0.00 C ATOM 660 CD1 PHE A 49 -11.348 -3.897 -0.623 1.00 0.00 C ATOM 661 CD2 PHE A 49 -9.547 -2.497 -1.308 1.00 0.00 C ATOM 662 CE1 PHE A 49 -11.238 -3.404 0.664 1.00 0.00 C ATOM 663 CE2 PHE A 49 -9.440 -1.997 -0.030 1.00 0.00 C ATOM 664 CZ PHE A 49 -10.283 -2.453 0.958 1.00 0.00 C ATOM 0 H PHE A 49 -12.552 -5.470 -2.243 1.00 0.00 H new ATOM 0 HA PHE A 49 -10.484 -5.634 -4.276 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -9.767 -3.569 -3.594 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -11.514 -3.508 -3.470 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -12.101 -4.637 -0.851 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -8.878 -2.141 -2.078 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -11.899 -3.763 1.439 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -8.696 -1.248 0.197 1.00 0.00 H new ATOM 0 HZ PHE A 49 -10.197 -2.066 1.963 1.00 0.00 H new ATOM 674 N GLU A 50 -10.059 -6.914 -1.382 1.00 0.00 N ATOM 675 CA GLU A 50 -9.149 -7.722 -0.581 1.00 0.00 C ATOM 676 C GLU A 50 -8.625 -8.865 -1.439 1.00 0.00 C ATOM 677 O GLU A 50 -7.470 -9.272 -1.321 1.00 0.00 O ATOM 678 CB GLU A 50 -9.869 -8.294 0.649 1.00 0.00 C ATOM 679 CG GLU A 50 -9.543 -7.595 1.961 1.00 0.00 C ATOM 680 CD GLU A 50 -8.067 -7.655 2.301 1.00 0.00 C ATOM 681 OE1 GLU A 50 -7.305 -6.806 1.796 1.00 0.00 O ATOM 682 OE2 GLU A 50 -7.672 -8.556 3.072 1.00 0.00 O ATOM 0 H GLU A 50 -11.031 -6.939 -1.075 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.325 -7.097 -0.237 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -10.945 -8.239 0.481 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -9.615 -9.350 0.743 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -9.856 -6.553 1.901 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -10.117 -8.055 2.766 1.00 0.00 H new ATOM 689 N SER A 51 -9.497 -9.381 -2.307 1.00 0.00 N ATOM 690 CA SER A 51 -9.135 -10.474 -3.200 1.00 0.00 C ATOM 691 C SER A 51 -8.431 -9.954 -4.453 1.00 0.00 C ATOM 692 O SER A 51 -7.548 -10.618 -4.995 1.00 0.00 O ATOM 693 CB SER A 51 -10.382 -11.265 -3.596 1.00 0.00 C ATOM 694 OG SER A 51 -11.021 -11.814 -2.457 1.00 0.00 O ATOM 0 H SER A 51 -10.459 -9.057 -2.408 1.00 0.00 H new ATOM 0 HA SER A 51 -8.445 -11.129 -2.667 1.00 0.00 H new ATOM 0 HB2 SER A 51 -11.076 -10.614 -4.127 1.00 0.00 H new ATOM 0 HB3 SER A 51 -10.106 -12.065 -4.283 1.00 0.00 H new ATOM 0 HG SER A 51 -11.649 -11.159 -2.087 1.00 0.00 H new ATOM 700 N THR A 52 -8.826 -8.767 -4.914 1.00 0.00 N ATOM 701 CA THR A 52 -8.223 -8.177 -6.106 1.00 0.00 C ATOM 702 C THR A 52 -6.723 -7.977 -5.907 1.00 0.00 C ATOM 703 O THR A 52 -5.942 -8.062 -6.855 1.00 0.00 O ATOM 704 CB THR A 52 -8.886 -6.829 -6.483 1.00 0.00 C ATOM 705 OG1 THR A 52 -8.820 -6.637 -7.901 1.00 0.00 O ATOM 706 CG2 THR A 52 -8.214 -5.652 -5.787 1.00 0.00 C ATOM 0 H THR A 52 -9.556 -8.200 -4.483 1.00 0.00 H new ATOM 0 HA THR A 52 -8.389 -8.874 -6.927 1.00 0.00 H new ATOM 0 HB THR A 52 -9.924 -6.870 -6.154 1.00 0.00 H new ATOM 0 HG1 THR A 52 -9.242 -5.784 -8.136 1.00 0.00 H new ATOM 0 HG21 THR A 52 -8.709 -4.726 -6.079 1.00 0.00 H new ATOM 0 HG22 THR A 52 -8.287 -5.778 -4.707 1.00 0.00 H new ATOM 0 HG23 THR A 52 -7.164 -5.609 -6.077 1.00 0.00 H new ATOM 714 N CYS A 53 -6.332 -7.711 -4.664 1.00 0.00 N ATOM 715 CA CYS A 53 -4.928 -7.511 -4.326 1.00 0.00 C ATOM 716 C CYS A 53 -4.270 -8.839 -3.961 1.00 0.00 C ATOM 717 O CYS A 53 -3.196 -9.170 -4.462 1.00 0.00 O ATOM 718 CB CYS A 53 -4.793 -6.525 -3.163 1.00 0.00 C ATOM 719 SG CYS A 53 -5.511 -4.881 -3.487 1.00 0.00 S ATOM 0 H CYS A 53 -6.970 -7.629 -3.873 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.423 -7.098 -5.199 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.274 -6.952 -2.283 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.736 -6.406 -2.923 1.00 0.00 H new ATOM 724 N ALA A 54 -4.926 -9.598 -3.084 1.00 0.00 N ATOM 725 CA ALA A 54 -4.413 -10.893 -2.650 1.00 0.00 C ATOM 726 C ALA A 54 -4.292 -11.873 -3.814 1.00 0.00 C ATOM 727 O ALA A 54 -3.638 -12.909 -3.693 1.00 0.00 O ATOM 728 CB ALA A 54 -5.307 -11.472 -1.567 1.00 0.00 C ATOM 0 H ALA A 54 -5.816 -9.336 -2.660 1.00 0.00 H new ATOM 0 HA ALA A 54 -3.413 -10.735 -2.247 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -4.915 -12.439 -1.250 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -5.332 -10.793 -0.714 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -6.316 -11.600 -1.958 1.00 0.00 H new ATOM 734 N ALA A 55 -4.929 -11.547 -4.936 1.00 0.00 N ATOM 735 CA ALA A 55 -4.884 -12.404 -6.118 1.00 0.00 C ATOM 736 C ALA A 55 -3.447 -12.765 -6.470 1.00 0.00 C ATOM 737 O ALA A 55 -3.124 -13.931 -6.695 1.00 0.00 O ATOM 738 CB ALA A 55 -5.559 -11.722 -7.298 1.00 0.00 C ATOM 0 H ALA A 55 -5.481 -10.697 -5.052 1.00 0.00 H new ATOM 0 HA ALA A 55 -5.424 -13.323 -5.890 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -5.516 -12.375 -8.169 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -6.600 -11.515 -7.051 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.045 -10.787 -7.520 1.00 0.00 H new ATOM 744 N ILE A 56 -2.589 -11.752 -6.517 1.00 0.00 N ATOM 745 CA ILE A 56 -1.180 -11.959 -6.832 1.00 0.00 C ATOM 746 C ILE A 56 -0.392 -12.290 -5.570 1.00 0.00 C ATOM 747 O ILE A 56 0.776 -12.673 -5.635 1.00 0.00 O ATOM 748 CB ILE A 56 -0.561 -10.719 -7.510 1.00 0.00 C ATOM 749 CG1 ILE A 56 -0.737 -9.484 -6.621 1.00 0.00 C ATOM 750 CG2 ILE A 56 -1.195 -10.496 -8.876 1.00 0.00 C ATOM 751 CD1 ILE A 56 -0.099 -8.230 -7.182 1.00 0.00 C ATOM 0 H ILE A 56 -2.844 -10.780 -6.341 1.00 0.00 H new ATOM 0 HA ILE A 56 -1.125 -12.797 -7.527 1.00 0.00 H new ATOM 0 HB ILE A 56 0.506 -10.890 -7.650 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -1.802 -9.303 -6.473 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -0.309 -9.690 -5.640 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -0.750 -9.618 -9.345 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -1.022 -11.370 -9.504 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -2.267 -10.340 -8.758 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -0.266 -7.399 -6.497 1.00 0.00 H new ATOM 0 HD12 ILE A 56 0.972 -8.390 -7.304 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -0.543 -7.997 -8.150 1.00 0.00 H new ATOM 763 N GLY A 57 -1.046 -12.136 -4.422 1.00 0.00 N ATOM 764 CA GLY A 57 -0.402 -12.425 -3.152 1.00 0.00 C ATOM 765 C GLY A 57 -0.127 -11.176 -2.338 1.00 0.00 C ATOM 766 O GLY A 57 0.806 -11.146 -1.535 1.00 0.00 O ATOM 0 H GLY A 57 -2.012 -11.816 -4.348 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -1.034 -13.099 -2.574 1.00 0.00 H new ATOM 0 HA3 GLY A 57 0.537 -12.948 -3.336 1.00 0.00 H new ATOM 770 N GLN A 58 -0.943 -10.143 -2.538 1.00 0.00 N ATOM 771 CA GLN A 58 -0.776 -8.885 -1.816 1.00 0.00 C ATOM 772 C GLN A 58 -1.959 -8.627 -0.886 1.00 0.00 C ATOM 773 O GLN A 58 -2.689 -9.549 -0.524 1.00 0.00 O ATOM 774 CB GLN A 58 -0.613 -7.719 -2.796 1.00 0.00 C ATOM 775 CG GLN A 58 0.638 -7.786 -3.668 1.00 0.00 C ATOM 776 CD GLN A 58 1.816 -8.479 -3.001 1.00 0.00 C ATOM 777 OE1 GLN A 58 2.485 -7.905 -2.141 1.00 0.00 O ATOM 778 NE2 GLN A 58 2.093 -9.710 -3.420 1.00 0.00 N ATOM 0 H GLN A 58 -1.725 -10.153 -3.193 1.00 0.00 H new ATOM 0 HA GLN A 58 0.127 -8.964 -1.210 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -1.489 -7.682 -3.444 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -0.595 -6.787 -2.231 1.00 0.00 H new ATOM 0 HG2 GLN A 58 0.397 -8.310 -4.593 1.00 0.00 H new ATOM 0 HG3 GLN A 58 0.933 -6.773 -3.943 1.00 0.00 H new ATOM 0 HE21 GLN A 58 1.512 -10.148 -4.135 1.00 0.00 H new ATOM 0 HE22 GLN A 58 2.886 -10.216 -3.027 1.00 0.00 H new ATOM 787 N ARG A 59 -2.139 -7.367 -0.496 1.00 0.00 N ATOM 788 CA ARG A 59 -3.227 -6.993 0.401 1.00 0.00 C ATOM 789 C ARG A 59 -3.677 -5.559 0.156 1.00 0.00 C ATOM 790 O ARG A 59 -2.918 -4.732 -0.351 1.00 0.00 O ATOM 791 CB ARG A 59 -2.787 -7.146 1.858 1.00 0.00 C ATOM 792 CG ARG A 59 -1.775 -6.100 2.295 1.00 0.00 C ATOM 793 CD ARG A 59 -0.371 -6.449 1.828 1.00 0.00 C ATOM 794 NE ARG A 59 0.158 -7.622 2.519 1.00 0.00 N ATOM 795 CZ ARG A 59 1.040 -8.460 1.983 1.00 0.00 C ATOM 796 NH1 ARG A 59 1.478 -8.266 0.747 1.00 0.00 N ATOM 797 NH2 ARG A 59 1.483 -9.495 2.685 1.00 0.00 N ATOM 0 H ARG A 59 -1.546 -6.590 -0.787 1.00 0.00 H new ATOM 0 HA ARG A 59 -4.066 -7.659 0.200 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -3.664 -7.085 2.503 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -2.357 -8.138 1.998 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -2.061 -5.127 1.895 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -1.787 -6.014 3.382 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -0.382 -6.635 0.754 1.00 0.00 H new ATOM 0 HD3 ARG A 59 0.290 -5.599 1.998 1.00 0.00 H new ATOM 0 HE ARG A 59 -0.168 -7.809 3.467 1.00 0.00 H new ATOM 0 HH11 ARG A 59 1.138 -7.472 0.204 1.00 0.00 H new ATOM 0 HH12 ARG A 59 2.155 -8.911 0.339 1.00 0.00 H new ATOM 0 HH21 ARG A 59 1.147 -9.648 3.636 1.00 0.00 H new ATOM 0 HH22 ARG A 59 2.160 -10.138 2.274 1.00 0.00 H new ATOM 811 N ALA A 60 -4.919 -5.281 0.525 1.00 0.00 N ATOM 812 CA ALA A 60 -5.490 -3.949 0.374 1.00 0.00 C ATOM 813 C ALA A 60 -4.848 -2.974 1.359 1.00 0.00 C ATOM 814 O ALA A 60 -4.803 -3.235 2.562 1.00 0.00 O ATOM 815 CB ALA A 60 -6.997 -4.003 0.583 1.00 0.00 C ATOM 0 H ALA A 60 -5.555 -5.965 0.934 1.00 0.00 H new ATOM 0 HA ALA A 60 -5.287 -3.594 -0.636 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -7.416 -3.003 0.468 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -7.443 -4.670 -0.155 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -7.212 -4.374 1.585 1.00 0.00 H new ATOM 821 N ARG A 61 -4.354 -1.849 0.845 1.00 0.00 N ATOM 822 CA ARG A 61 -3.705 -0.841 1.678 1.00 0.00 C ATOM 823 C ARG A 61 -4.191 0.561 1.314 1.00 0.00 C ATOM 824 O ARG A 61 -5.073 0.725 0.473 1.00 0.00 O ATOM 825 CB ARG A 61 -2.187 -0.912 1.500 1.00 0.00 C ATOM 826 CG ARG A 61 -1.607 -2.295 1.736 1.00 0.00 C ATOM 827 CD ARG A 61 -1.387 -2.568 3.212 1.00 0.00 C ATOM 828 NE ARG A 61 -0.121 -2.021 3.694 1.00 0.00 N ATOM 829 CZ ARG A 61 0.367 -2.251 4.911 1.00 0.00 C ATOM 830 NH1 ARG A 61 -0.313 -2.991 5.777 1.00 0.00 N ATOM 831 NH2 ARG A 61 1.537 -1.737 5.265 1.00 0.00 N ATOM 0 H ARG A 61 -4.392 -1.613 -0.147 1.00 0.00 H new ATOM 0 HA ARG A 61 -3.963 -1.044 2.717 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -1.933 -0.589 0.490 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -1.717 -0.209 2.187 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -2.280 -3.047 1.323 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -0.660 -2.388 1.204 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -2.208 -2.137 3.785 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -1.406 -3.644 3.387 1.00 0.00 H new ATOM 0 HE ARG A 61 0.419 -1.430 3.063 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -1.215 -3.387 5.512 1.00 0.00 H new ATOM 0 HH12 ARG A 61 0.066 -3.164 6.708 1.00 0.00 H new ATOM 0 HH21 ARG A 61 2.064 -1.165 4.605 1.00 0.00 H new ATOM 0 HH22 ARG A 61 1.910 -1.914 6.198 1.00 0.00 H new ATOM 845 N CYS A 62 -3.604 1.567 1.957 1.00 0.00 N ATOM 846 CA CYS A 62 -3.946 2.965 1.702 1.00 0.00 C ATOM 847 C CYS A 62 -2.720 3.846 1.941 1.00 0.00 C ATOM 848 O CYS A 62 -2.221 3.919 3.061 1.00 0.00 O ATOM 849 CB CYS A 62 -5.102 3.417 2.599 1.00 0.00 C ATOM 850 SG CYS A 62 -6.714 3.474 1.750 1.00 0.00 S ATOM 0 H CYS A 62 -2.882 1.438 2.666 1.00 0.00 H new ATOM 0 HA CYS A 62 -4.264 3.061 0.664 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -5.174 2.741 3.451 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -4.876 4.407 2.996 1.00 0.00 H new ATOM 855 N CYS A 63 -2.238 4.523 0.896 1.00 0.00 N ATOM 856 CA CYS A 63 -1.050 5.364 1.020 1.00 0.00 C ATOM 857 C CYS A 63 -1.316 6.786 0.538 1.00 0.00 C ATOM 858 O CYS A 63 -2.311 7.046 -0.139 1.00 0.00 O ATOM 859 CB CYS A 63 0.096 4.753 0.215 1.00 0.00 C ATOM 860 SG CYS A 63 -0.033 2.950 -0.004 1.00 0.00 S ATOM 0 H CYS A 63 -2.649 4.505 -0.037 1.00 0.00 H new ATOM 0 HA CYS A 63 -0.780 5.413 2.075 1.00 0.00 H new ATOM 0 HB2 CYS A 63 0.130 5.226 -0.766 1.00 0.00 H new ATOM 0 HB3 CYS A 63 1.038 4.982 0.712 1.00 0.00 H new ATOM 865 N LYS A 64 -0.417 7.705 0.891 1.00 0.00 N ATOM 866 CA LYS A 64 -0.564 9.104 0.486 1.00 0.00 C ATOM 867 C LYS A 64 0.274 9.408 -0.760 1.00 0.00 C ATOM 868 O LYS A 64 0.980 8.533 -1.263 1.00 0.00 O ATOM 869 CB LYS A 64 -0.205 10.040 1.662 1.00 0.00 C ATOM 870 CG LYS A 64 1.011 10.946 1.449 1.00 0.00 C ATOM 871 CD LYS A 64 2.319 10.166 1.410 1.00 0.00 C ATOM 872 CE LYS A 64 2.728 9.697 2.792 1.00 0.00 C ATOM 873 NZ LYS A 64 4.076 9.057 2.788 1.00 0.00 N ATOM 0 H LYS A 64 0.413 7.510 1.451 1.00 0.00 H new ATOM 0 HA LYS A 64 -1.606 9.283 0.220 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -1.069 10.669 1.877 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -0.028 9.428 2.547 1.00 0.00 H new ATOM 0 HG2 LYS A 64 0.891 11.496 0.515 1.00 0.00 H new ATOM 0 HG3 LYS A 64 1.055 11.684 2.250 1.00 0.00 H new ATOM 0 HD2 LYS A 64 2.211 9.305 0.750 1.00 0.00 H new ATOM 0 HD3 LYS A 64 3.105 10.793 0.990 1.00 0.00 H new ATOM 0 HE2 LYS A 64 2.731 10.545 3.477 1.00 0.00 H new ATOM 0 HE3 LYS A 64 1.991 8.987 3.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 4.254 8.616 3.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 4.113 8.330 2.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 4.802 9.778 2.603 1.00 0.00 H new ATOM 1021 N LEU A 75 3.054 4.487 -7.506 1.00 0.00 N ATOM 1022 CA LEU A 75 3.954 5.269 -6.668 1.00 0.00 C ATOM 1023 C LEU A 75 4.846 4.365 -5.824 1.00 0.00 C ATOM 1024 O LEU A 75 4.478 3.237 -5.496 1.00 0.00 O ATOM 1025 CB LEU A 75 3.164 6.204 -5.746 1.00 0.00 C ATOM 1026 CG LEU A 75 1.932 6.861 -6.375 1.00 0.00 C ATOM 1027 CD1 LEU A 75 0.728 5.932 -6.298 1.00 0.00 C ATOM 1028 CD2 LEU A 75 1.632 8.187 -5.694 1.00 0.00 C ATOM 0 HA LEU A 75 4.581 5.863 -7.332 1.00 0.00 H new ATOM 0 HB2 LEU A 75 2.846 5.639 -4.870 1.00 0.00 H new ATOM 0 HB3 LEU A 75 3.833 6.989 -5.393 1.00 0.00 H new ATOM 0 HG LEU A 75 2.144 7.054 -7.427 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -0.136 6.418 -6.750 1.00 0.00 H new ATOM 0 HD12 LEU A 75 0.946 5.008 -6.834 1.00 0.00 H new ATOM 0 HD13 LEU A 75 0.511 5.704 -5.255 1.00 0.00 H new ATOM 0 HD21 LEU A 75 0.754 8.641 -6.153 1.00 0.00 H new ATOM 0 HD22 LEU A 75 1.441 8.017 -4.634 1.00 0.00 H new ATOM 0 HD23 LEU A 75 2.486 8.855 -5.806 1.00 0.00 H new ATOM 1040 N ILE A 76 6.021 4.876 -5.477 1.00 0.00 N ATOM 1041 CA ILE A 76 6.968 4.140 -4.653 1.00 0.00 C ATOM 1042 C ILE A 76 7.090 4.823 -3.300 1.00 0.00 C ATOM 1043 O ILE A 76 7.799 5.820 -3.159 1.00 0.00 O ATOM 1044 CB ILE A 76 8.362 4.056 -5.314 1.00 0.00 C ATOM 1045 CG1 ILE A 76 8.254 3.399 -6.694 1.00 0.00 C ATOM 1046 CG2 ILE A 76 9.323 3.280 -4.423 1.00 0.00 C ATOM 1047 CD1 ILE A 76 9.562 3.360 -7.458 1.00 0.00 C ATOM 0 H ILE A 76 6.341 5.803 -5.756 1.00 0.00 H new ATOM 0 HA ILE A 76 6.594 3.123 -4.535 1.00 0.00 H new ATOM 0 HB ILE A 76 8.752 5.066 -5.442 1.00 0.00 H new ATOM 0 HG12 ILE A 76 7.884 2.381 -6.573 1.00 0.00 H new ATOM 0 HG13 ILE A 76 7.514 3.938 -7.286 1.00 0.00 H new ATOM 0 HG21 ILE A 76 10.301 3.229 -4.901 1.00 0.00 H new ATOM 0 HG22 ILE A 76 9.415 3.784 -3.461 1.00 0.00 H new ATOM 0 HG23 ILE A 76 8.941 2.271 -4.268 1.00 0.00 H new ATOM 0 HD11 ILE A 76 9.405 2.881 -8.424 1.00 0.00 H new ATOM 0 HD12 ILE A 76 9.924 4.377 -7.612 1.00 0.00 H new ATOM 0 HD13 ILE A 76 10.299 2.795 -6.888 1.00 0.00 H new ATOM 1059 N ILE A 77 6.396 4.283 -2.306 1.00 0.00 N ATOM 1060 CA ILE A 77 6.399 4.871 -0.973 1.00 0.00 C ATOM 1061 C ILE A 77 6.816 3.875 0.102 1.00 0.00 C ATOM 1062 O ILE A 77 6.906 2.671 -0.140 1.00 0.00 O ATOM 1063 CB ILE A 77 5.010 5.434 -0.624 1.00 0.00 C ATOM 1064 CG1 ILE A 77 3.914 4.458 -1.103 1.00 0.00 C ATOM 1065 CG2 ILE A 77 4.839 6.828 -1.224 1.00 0.00 C ATOM 1066 CD1 ILE A 77 2.850 5.081 -1.988 1.00 0.00 C ATOM 0 H ILE A 77 5.826 3.442 -2.397 1.00 0.00 H new ATOM 0 HA ILE A 77 7.134 5.676 -0.993 1.00 0.00 H new ATOM 0 HB ILE A 77 4.916 5.533 0.457 1.00 0.00 H new ATOM 0 HG12 ILE A 77 4.387 3.641 -1.648 1.00 0.00 H new ATOM 0 HG13 ILE A 77 3.430 4.020 -0.230 1.00 0.00 H new ATOM 0 HG21 ILE A 77 3.852 7.215 -0.970 1.00 0.00 H new ATOM 0 HG22 ILE A 77 5.604 7.493 -0.823 1.00 0.00 H new ATOM 0 HG23 ILE A 77 4.939 6.772 -2.308 1.00 0.00 H new ATOM 0 HD11 ILE A 77 2.124 4.320 -2.275 1.00 0.00 H new ATOM 0 HD12 ILE A 77 2.344 5.878 -1.443 1.00 0.00 H new ATOM 0 HD13 ILE A 77 3.317 5.493 -2.883 1.00 0.00 H new ATOM 1078 N ASN A 78 7.065 4.404 1.297 1.00 0.00 N ATOM 1079 CA ASN A 78 7.481 3.596 2.437 1.00 0.00 C ATOM 1080 C ASN A 78 6.316 2.771 2.979 1.00 0.00 C ATOM 1081 O ASN A 78 5.154 3.151 2.838 1.00 0.00 O ATOM 1082 CB ASN A 78 8.037 4.505 3.536 1.00 0.00 C ATOM 1083 CG ASN A 78 8.927 3.758 4.510 1.00 0.00 C ATOM 1084 OD1 ASN A 78 9.505 2.726 4.173 1.00 0.00 O ATOM 1085 ND2 ASN A 78 9.052 4.281 5.724 1.00 0.00 N ATOM 0 H ASN A 78 6.984 5.400 1.501 1.00 0.00 H new ATOM 0 HA ASN A 78 8.258 2.907 2.107 1.00 0.00 H new ATOM 0 HB2 ASN A 78 8.604 5.317 3.080 1.00 0.00 H new ATOM 0 HB3 ASN A 78 7.210 4.960 4.080 1.00 0.00 H new ATOM 0 HD21 ASN A 78 9.645 3.825 6.417 1.00 0.00 H new ATOM 0 HD22 ASN A 78 8.555 5.139 5.963 1.00 0.00 H new ATOM 1092 N ALA A 79 6.640 1.637 3.599 1.00 0.00 N ATOM 1093 CA ALA A 79 5.626 0.754 4.166 1.00 0.00 C ATOM 1094 C ALA A 79 4.866 1.442 5.292 1.00 0.00 C ATOM 1095 O ALA A 79 3.814 0.969 5.722 1.00 0.00 O ATOM 1096 CB ALA A 79 6.264 -0.532 4.672 1.00 0.00 C ATOM 0 H ALA A 79 7.598 1.309 3.721 1.00 0.00 H new ATOM 0 HA ALA A 79 4.916 0.509 3.377 1.00 0.00 H new ATOM 0 HB1 ALA A 79 5.494 -1.179 5.092 1.00 0.00 H new ATOM 0 HB2 ALA A 79 6.757 -1.043 3.845 1.00 0.00 H new ATOM 0 HB3 ALA A 79 6.998 -0.295 5.442 1.00 0.00 H new ATOM 1102 N ALA A 80 5.407 2.557 5.770 1.00 0.00 N ATOM 1103 CA ALA A 80 4.775 3.308 6.845 1.00 0.00 C ATOM 1104 C ALA A 80 3.653 4.186 6.308 1.00 0.00 C ATOM 1105 O ALA A 80 2.734 4.551 7.043 1.00 0.00 O ATOM 1106 CB ALA A 80 5.804 4.153 7.579 1.00 0.00 C ATOM 0 H ALA A 80 6.280 2.959 5.430 1.00 0.00 H new ATOM 0 HA ALA A 80 4.343 2.596 7.548 1.00 0.00 H new ATOM 0 HB1 ALA A 80 5.315 4.708 8.379 1.00 0.00 H new ATOM 0 HB2 ALA A 80 6.571 3.505 8.003 1.00 0.00 H new ATOM 0 HB3 ALA A 80 6.265 4.853 6.881 1.00 0.00 H new ATOM 1112 N ASN A 81 3.730 4.525 5.024 1.00 0.00 N ATOM 1113 CA ASN A 81 2.713 5.361 4.401 1.00 0.00 C ATOM 1114 C ASN A 81 1.432 4.578 4.154 1.00 0.00 C ATOM 1115 O ASN A 81 0.340 5.137 4.177 1.00 0.00 O ATOM 1116 CB ASN A 81 3.205 5.952 3.072 1.00 0.00 C ATOM 1117 CG ASN A 81 2.106 6.676 2.334 1.00 0.00 C ATOM 1118 OD1 ASN A 81 1.139 7.195 3.086 1.00 0.00 O flip ATOM 1119 ND2 ASN A 81 2.128 6.778 1.108 1.00 0.00 N flip ATOM 0 H ASN A 81 4.482 4.235 4.399 1.00 0.00 H new ATOM 0 HA ASN A 81 2.508 6.176 5.096 1.00 0.00 H new ATOM 0 HB2 ASN A 81 4.028 6.641 3.264 1.00 0.00 H new ATOM 0 HB3 ASN A 81 3.598 5.153 2.444 1.00 0.00 H new ATOM 0 HD21 ASN A 81 2.892 6.362 0.575 1.00 0.00 H new ATOM 0 HD22 ASN A 81 1.382 7.278 0.624 1.00 0.00 H new ATOM 1126 N CYS A 82 1.558 3.282 3.931 1.00 0.00 N ATOM 1127 CA CYS A 82 0.391 2.469 3.658 1.00 0.00 C ATOM 1128 C CYS A 82 -0.061 1.722 4.911 1.00 0.00 C ATOM 1129 O CYS A 82 0.508 0.691 5.267 1.00 0.00 O ATOM 1130 CB CYS A 82 0.698 1.474 2.538 1.00 0.00 C ATOM 1131 SG CYS A 82 1.510 2.220 1.090 1.00 0.00 S ATOM 0 H CYS A 82 2.444 2.777 3.934 1.00 0.00 H new ATOM 0 HA CYS A 82 -0.418 3.128 3.343 1.00 0.00 H new ATOM 0 HB2 CYS A 82 1.336 0.683 2.933 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -0.232 1.004 2.218 1.00 0.00 H new ATOM 1136 N GLN A 83 -1.081 2.250 5.577 1.00 0.00 N ATOM 1137 CA GLN A 83 -1.610 1.628 6.786 1.00 0.00 C ATOM 1138 C GLN A 83 -2.887 0.850 6.485 1.00 0.00 C ATOM 1139 O GLN A 83 -3.785 1.349 5.805 1.00 0.00 O ATOM 1140 CB GLN A 83 -1.884 2.691 7.857 1.00 0.00 C ATOM 1141 CG GLN A 83 -0.675 3.000 8.724 1.00 0.00 C ATOM 1142 CD GLN A 83 -0.973 4.014 9.813 1.00 0.00 C ATOM 1143 OE1 GLN A 83 -1.898 4.927 9.540 1.00 0.00 O flip ATOM 1144 NE2 GLN A 83 -0.375 3.979 10.889 1.00 0.00 N flip ATOM 0 H GLN A 83 -1.559 3.108 5.301 1.00 0.00 H new ATOM 0 HA GLN A 83 -0.862 0.930 7.161 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -2.217 3.608 7.371 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -2.701 2.352 8.494 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -0.317 2.078 9.181 1.00 0.00 H new ATOM 0 HG3 GLN A 83 0.131 3.377 8.094 1.00 0.00 H new ATOM 0 HE21 GLN A 83 0.329 3.260 11.058 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -0.584 4.669 11.611 1.00 0.00 H new ATOM 1153 N THR A 84 -2.955 -0.379 6.993 1.00 0.00 N ATOM 1154 CA THR A 84 -4.119 -1.236 6.786 1.00 0.00 C ATOM 1155 C THR A 84 -5.411 -0.513 7.169 1.00 0.00 C ATOM 1156 O THR A 84 -5.493 0.088 8.240 1.00 0.00 O ATOM 1157 CB THR A 84 -4.020 -2.537 7.609 1.00 0.00 C ATOM 1158 OG1 THR A 84 -2.650 -2.935 7.735 1.00 0.00 O ATOM 1159 CG2 THR A 84 -4.813 -3.653 6.945 1.00 0.00 C ATOM 0 H THR A 84 -2.215 -0.804 7.552 1.00 0.00 H new ATOM 0 HA THR A 84 -4.138 -1.484 5.725 1.00 0.00 H new ATOM 0 HB THR A 84 -4.437 -2.349 8.598 1.00 0.00 H new ATOM 0 HG1 THR A 84 -2.596 -3.761 8.260 1.00 0.00 H new ATOM 0 HG21 THR A 84 -4.731 -4.562 7.541 1.00 0.00 H new ATOM 0 HG22 THR A 84 -5.861 -3.361 6.872 1.00 0.00 H new ATOM 0 HG23 THR A 84 -4.417 -3.836 5.946 1.00 0.00 H new ATOM 1167 N PRO A 85 -6.442 -0.559 6.300 1.00 0.00 N ATOM 1168 CA PRO A 85 -7.724 0.102 6.570 1.00 0.00 C ATOM 1169 C PRO A 85 -8.479 -0.550 7.727 1.00 0.00 C ATOM 1170 O PRO A 85 -8.533 -1.776 7.830 1.00 0.00 O ATOM 1171 CB PRO A 85 -8.501 -0.069 5.260 1.00 0.00 C ATOM 1172 CG PRO A 85 -7.891 -1.257 4.602 1.00 0.00 C ATOM 1173 CD PRO A 85 -6.441 -1.250 4.995 1.00 0.00 C ATOM 0 HA PRO A 85 -7.590 1.142 6.866 1.00 0.00 H new ATOM 0 HB2 PRO A 85 -9.563 -0.224 5.449 1.00 0.00 H new ATOM 0 HB3 PRO A 85 -8.415 0.818 4.632 1.00 0.00 H new ATOM 0 HG2 PRO A 85 -8.379 -2.176 4.927 1.00 0.00 H new ATOM 0 HG3 PRO A 85 -8.002 -1.203 3.519 1.00 0.00 H new ATOM 0 HD2 PRO A 85 -6.042 -2.261 5.076 1.00 0.00 H new ATOM 0 HD3 PRO A 85 -5.829 -0.724 4.262 1.00 0.00 H new ATOM 1181 N ALA A 86 -9.064 0.275 8.595 1.00 0.00 N ATOM 1182 CA ALA A 86 -9.813 -0.223 9.743 1.00 0.00 C ATOM 1183 C ALA A 86 -11.095 -0.924 9.302 1.00 0.00 C ATOM 1184 O ALA A 86 -11.899 -0.357 8.562 1.00 0.00 O ATOM 1185 CB ALA A 86 -10.138 0.919 10.693 1.00 0.00 C ATOM 0 H ALA A 86 -9.032 1.292 8.523 1.00 0.00 H new ATOM 0 HA ALA A 86 -9.191 -0.952 10.263 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -10.697 0.535 11.546 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -9.212 1.376 11.042 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -10.738 1.666 10.173 1.00 0.00 H new ATOM 1191 N GLY A 87 -11.280 -2.160 9.762 1.00 0.00 N ATOM 1192 CA GLY A 87 -12.467 -2.916 9.405 1.00 0.00 C ATOM 1193 C GLY A 87 -12.198 -3.953 8.330 1.00 0.00 C ATOM 1194 O GLY A 87 -13.020 -4.838 8.095 1.00 0.00 O ATOM 0 H GLY A 87 -10.629 -2.650 10.375 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -12.858 -3.412 10.293 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -13.239 -2.230 9.057 1.00 0.00 H new ATOM 1198 N LEU A 88 -11.044 -3.839 7.675 1.00 0.00 N ATOM 1199 CA LEU A 88 -10.664 -4.773 6.620 1.00 0.00 C ATOM 1200 C LEU A 88 -10.659 -6.209 7.138 1.00 0.00 C ATOM 1201 O LEU A 88 -11.691 -6.895 6.988 1.00 0.00 O ATOM 1202 CB LEU A 88 -9.283 -4.408 6.071 1.00 0.00 C ATOM 1203 CG LEU A 88 -8.803 -5.257 4.892 1.00 0.00 C ATOM 1204 CD1 LEU A 88 -9.219 -4.629 3.575 1.00 0.00 C ATOM 1205 CD2 LEU A 88 -7.293 -5.439 4.945 1.00 0.00 C ATOM 1206 OXT LEU A 88 -9.622 -6.635 7.690 1.00 0.00 O ATOM 0 H LEU A 88 -10.356 -3.108 7.857 1.00 0.00 H new ATOM 0 HA LEU A 88 -11.399 -4.702 5.818 1.00 0.00 H new ATOM 0 HB2 LEU A 88 -9.297 -3.363 5.763 1.00 0.00 H new ATOM 0 HB3 LEU A 88 -8.555 -4.492 6.878 1.00 0.00 H new ATOM 0 HG LEU A 88 -9.271 -6.239 4.964 1.00 0.00 H new ATOM 0 HD11 LEU A 88 -8.868 -5.248 2.750 1.00 0.00 H new ATOM 0 HD12 LEU A 88 -10.306 -4.553 3.535 1.00 0.00 H new ATOM 0 HD13 LEU A 88 -8.783 -3.634 3.493 1.00 0.00 H new ATOM 0 HD21 LEU A 88 -6.970 -6.045 4.099 1.00 0.00 H new ATOM 0 HD22 LEU A 88 -6.807 -4.464 4.900 1.00 0.00 H new ATOM 0 HD23 LEU A 88 -7.019 -5.938 5.875 1.00 0.00 H new