USER MOD reduce.3.24.130724 H: found=0, std=0, add=416, rem=0, adj=15 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 64 LYS NZ :NH3+ -161:sc= -2.3 (180deg=-1.34!) USER MOD Set 1.2: A 81 ASN :FLIP amide:sc= -7.29! C(o=-12!,f=-9.6!) USER MOD Set 2.1: A 26 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 58 GLN : amide:sc= -4.58! C(o=-4.6!,f=-6.3!) USER MOD Single : A 11 TYR OH : rot -169:sc= 0.807 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 18 TYR OH : rot 165:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -2.65! C(o=-2.7!,f=-2.2!) USER MOD Single : A 38 ASN :FLIP amide:sc= -0.62 F(o=-6.6!,f=-0.62) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 ASN :FLIP amide:sc= -1.03 F(o=-7.7!,f=-1) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -0.0307 X(o=-0.031,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 78 ASN : amide:sc= -0.311 K(o=-0.31,f=-2.5!) USER MOD Single : A 83 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 84 THR OG1 : rot 180:sc= 0.0784 USER MOD ----------------------------------------------------------------- ATOM 151 N TYR A 11 -19.547 1.314 0.381 1.00 0.00 N ATOM 152 CA TYR A 11 -18.392 0.878 1.159 1.00 0.00 C ATOM 153 C TYR A 11 -17.159 1.716 0.828 1.00 0.00 C ATOM 154 O TYR A 11 -16.660 1.687 -0.297 1.00 0.00 O ATOM 155 CB TYR A 11 -18.101 -0.606 0.889 1.00 0.00 C ATOM 156 CG TYR A 11 -16.731 -1.052 1.356 1.00 0.00 C ATOM 157 CD1 TYR A 11 -16.471 -1.276 2.704 1.00 0.00 C ATOM 158 CD2 TYR A 11 -15.695 -1.243 0.447 1.00 0.00 C ATOM 159 CE1 TYR A 11 -15.216 -1.677 3.131 1.00 0.00 C ATOM 160 CE2 TYR A 11 -14.441 -1.645 0.868 1.00 0.00 C ATOM 161 CZ TYR A 11 -14.208 -1.859 2.210 1.00 0.00 C ATOM 162 OH TYR A 11 -12.961 -2.258 2.634 1.00 0.00 O ATOM 0 HA TYR A 11 -18.626 1.013 2.215 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -18.859 -1.212 1.385 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -18.190 -0.796 -0.181 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -17.260 -1.135 3.428 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -15.873 -1.074 -0.605 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -15.029 -1.846 4.181 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -13.648 -1.791 0.149 1.00 0.00 H new ATOM 0 HH TYR A 11 -12.322 -2.173 1.896 1.00 0.00 H new ATOM 172 N THR A 12 -16.673 2.461 1.817 1.00 0.00 N ATOM 173 CA THR A 12 -15.492 3.296 1.637 1.00 0.00 C ATOM 174 C THR A 12 -14.304 2.743 2.419 1.00 0.00 C ATOM 175 O THR A 12 -14.375 2.607 3.641 1.00 0.00 O ATOM 176 CB THR A 12 -15.741 4.746 2.100 1.00 0.00 C ATOM 177 OG1 THR A 12 -16.598 5.418 1.169 1.00 0.00 O ATOM 178 CG2 THR A 12 -14.425 5.504 2.234 1.00 0.00 C ATOM 0 H THR A 12 -17.080 2.503 2.751 1.00 0.00 H new ATOM 0 HA THR A 12 -15.272 3.290 0.570 1.00 0.00 H new ATOM 0 HB THR A 12 -16.224 4.716 3.077 1.00 0.00 H new ATOM 0 HG1 THR A 12 -16.752 6.337 1.471 1.00 0.00 H new ATOM 0 HG21 THR A 12 -14.625 6.524 2.562 1.00 0.00 H new ATOM 0 HG22 THR A 12 -13.791 5.005 2.967 1.00 0.00 H new ATOM 0 HG23 THR A 12 -13.918 5.525 1.270 1.00 0.00 H new ATOM 186 N PRO A 13 -13.191 2.414 1.736 1.00 0.00 N ATOM 187 CA PRO A 13 -12.006 1.902 2.383 1.00 0.00 C ATOM 188 C PRO A 13 -10.983 2.999 2.649 1.00 0.00 C ATOM 189 O PRO A 13 -10.330 3.496 1.731 1.00 0.00 O ATOM 190 CB PRO A 13 -11.480 0.913 1.350 1.00 0.00 C ATOM 191 CG PRO A 13 -11.914 1.461 0.022 1.00 0.00 C ATOM 192 CD PRO A 13 -12.995 2.490 0.285 1.00 0.00 C ATOM 0 HA PRO A 13 -12.208 1.465 3.361 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.395 0.827 1.405 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.888 -0.084 1.517 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -11.071 1.915 -0.499 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -12.292 0.663 -0.617 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -12.685 3.487 -0.027 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -13.912 2.257 -0.257 1.00 0.00 H new ATOM 200 N CYS A 14 -10.864 3.366 3.916 1.00 0.00 N ATOM 201 CA CYS A 14 -9.923 4.393 4.351 1.00 0.00 C ATOM 202 C CYS A 14 -10.288 5.761 3.796 1.00 0.00 C ATOM 203 O CYS A 14 -10.927 5.875 2.750 1.00 0.00 O ATOM 204 CB CYS A 14 -8.488 4.023 3.965 1.00 0.00 C ATOM 205 SG CYS A 14 -7.565 5.327 3.091 1.00 0.00 S ATOM 0 H CYS A 14 -11.416 2.962 4.673 1.00 0.00 H new ATOM 0 HA CYS A 14 -9.985 4.447 5.438 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.942 3.756 4.870 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.515 3.134 3.335 1.00 0.00 H new ATOM 210 N SER A 15 -9.866 6.794 4.512 1.00 0.00 N ATOM 211 CA SER A 15 -10.152 8.170 4.116 1.00 0.00 C ATOM 212 C SER A 15 -9.380 9.166 4.976 1.00 0.00 C ATOM 213 O SER A 15 -8.927 8.836 6.072 1.00 0.00 O ATOM 214 CB SER A 15 -11.653 8.451 4.218 1.00 0.00 C ATOM 215 OG SER A 15 -12.118 8.273 5.545 1.00 0.00 O ATOM 0 H SER A 15 -9.324 6.707 5.371 1.00 0.00 H new ATOM 0 HA SER A 15 -9.832 8.292 3.081 1.00 0.00 H new ATOM 0 HB2 SER A 15 -11.858 9.471 3.892 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.197 7.786 3.547 1.00 0.00 H new ATOM 0 HG SER A 15 -13.079 8.460 5.583 1.00 0.00 H new ATOM 221 N GLY A 16 -9.240 10.389 4.469 1.00 0.00 N ATOM 222 CA GLY A 16 -8.535 11.426 5.200 1.00 0.00 C ATOM 223 C GLY A 16 -7.036 11.208 5.243 1.00 0.00 C ATOM 224 O GLY A 16 -6.286 11.874 4.530 1.00 0.00 O ATOM 0 H GLY A 16 -9.604 10.680 3.562 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.743 12.392 4.740 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -8.919 11.469 6.219 1.00 0.00 H new ATOM 228 N LEU A 17 -6.600 10.276 6.086 1.00 0.00 N ATOM 229 CA LEU A 17 -5.181 9.974 6.231 1.00 0.00 C ATOM 230 C LEU A 17 -4.545 9.645 4.883 1.00 0.00 C ATOM 231 O LEU A 17 -3.471 10.150 4.554 1.00 0.00 O ATOM 232 CB LEU A 17 -4.985 8.802 7.201 1.00 0.00 C ATOM 233 CG LEU A 17 -5.655 8.970 8.567 1.00 0.00 C ATOM 234 CD1 LEU A 17 -5.461 7.721 9.411 1.00 0.00 C ATOM 235 CD2 LEU A 17 -5.105 10.192 9.289 1.00 0.00 C ATOM 0 H LEU A 17 -7.212 9.716 6.680 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.689 10.860 6.633 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.370 7.896 6.734 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.916 8.652 7.354 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.723 9.118 8.409 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.943 7.857 10.379 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.904 6.865 8.902 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.396 7.543 9.558 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.594 10.293 10.258 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.031 10.075 9.435 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -5.295 11.084 8.692 1.00 0.00 H new ATOM 247 N TYR A 18 -5.214 8.798 4.107 1.00 0.00 N ATOM 248 CA TYR A 18 -4.704 8.403 2.797 1.00 0.00 C ATOM 249 C TYR A 18 -5.781 8.564 1.731 1.00 0.00 C ATOM 250 O TYR A 18 -5.518 9.029 0.621 1.00 0.00 O ATOM 251 CB TYR A 18 -4.219 6.952 2.856 1.00 0.00 C ATOM 252 CG TYR A 18 -3.365 6.663 4.074 1.00 0.00 C ATOM 253 CD1 TYR A 18 -2.064 7.150 4.178 1.00 0.00 C ATOM 254 CD2 TYR A 18 -3.867 5.909 5.129 1.00 0.00 C ATOM 255 CE1 TYR A 18 -1.293 6.888 5.294 1.00 0.00 C ATOM 256 CE2 TYR A 18 -3.100 5.646 6.248 1.00 0.00 C ATOM 257 CZ TYR A 18 -1.815 6.137 6.324 1.00 0.00 C ATOM 258 OH TYR A 18 -1.049 5.876 7.437 1.00 0.00 O ATOM 0 H TYR A 18 -6.106 8.373 4.360 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.868 9.049 2.530 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -5.082 6.286 2.858 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.646 6.729 1.956 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.652 7.741 3.374 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -4.874 5.522 5.073 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.285 7.270 5.359 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.506 5.059 7.059 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.624 5.550 8.161 1.00 0.00 H new ATOM 268 N GLY A 19 -6.993 8.173 2.090 1.00 0.00 N ATOM 269 CA GLY A 19 -8.134 8.298 1.200 1.00 0.00 C ATOM 270 C GLY A 19 -8.008 7.557 -0.121 1.00 0.00 C ATOM 271 O GLY A 19 -8.894 7.671 -0.968 1.00 0.00 O ATOM 0 H GLY A 19 -7.212 7.764 2.998 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.021 7.935 1.719 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.298 9.355 0.991 1.00 0.00 H new ATOM 275 N THR A 20 -6.932 6.796 -0.320 1.00 0.00 N ATOM 276 CA THR A 20 -6.770 6.072 -1.579 1.00 0.00 C ATOM 277 C THR A 20 -6.432 4.597 -1.374 1.00 0.00 C ATOM 278 O THR A 20 -5.278 4.241 -1.135 1.00 0.00 O ATOM 279 CB THR A 20 -5.681 6.714 -2.459 1.00 0.00 C ATOM 280 OG1 THR A 20 -5.958 8.107 -2.642 1.00 0.00 O ATOM 281 CG2 THR A 20 -5.605 6.026 -3.814 1.00 0.00 C ATOM 0 H THR A 20 -6.178 6.667 0.355 1.00 0.00 H new ATOM 0 HA THR A 20 -7.736 6.135 -2.080 1.00 0.00 H new ATOM 0 HB THR A 20 -4.722 6.597 -1.955 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.260 8.509 -3.201 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.829 6.496 -4.418 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.366 4.972 -3.674 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.565 6.116 -4.322 1.00 0.00 H new ATOM 289 N ALA A 21 -7.451 3.744 -1.471 1.00 0.00 N ATOM 290 CA ALA A 21 -7.261 2.302 -1.334 1.00 0.00 C ATOM 291 C ALA A 21 -6.542 1.743 -2.564 1.00 0.00 C ATOM 292 O ALA A 21 -6.735 2.243 -3.672 1.00 0.00 O ATOM 293 CB ALA A 21 -8.606 1.616 -1.144 1.00 0.00 C ATOM 0 H ALA A 21 -8.416 4.027 -1.644 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.643 2.108 -0.457 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -8.455 0.541 -1.043 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -9.087 2.001 -0.245 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.240 1.813 -2.008 1.00 0.00 H new ATOM 299 N GLN A 22 -5.718 0.706 -2.374 1.00 0.00 N ATOM 300 CA GLN A 22 -4.979 0.109 -3.491 1.00 0.00 C ATOM 301 C GLN A 22 -4.192 -1.117 -3.030 1.00 0.00 C ATOM 302 O GLN A 22 -4.159 -1.430 -1.844 1.00 0.00 O ATOM 303 CB GLN A 22 -4.036 1.141 -4.142 1.00 0.00 C ATOM 304 CG GLN A 22 -3.251 1.996 -3.154 1.00 0.00 C ATOM 305 CD GLN A 22 -2.263 2.923 -3.839 1.00 0.00 C ATOM 306 OE1 GLN A 22 -1.233 3.279 -3.268 1.00 0.00 O ATOM 307 NE2 GLN A 22 -2.575 3.323 -5.067 1.00 0.00 N ATOM 0 H GLN A 22 -5.548 0.268 -1.469 1.00 0.00 H new ATOM 0 HA GLN A 22 -5.705 -0.211 -4.239 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.332 0.614 -4.786 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.624 1.798 -4.783 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.947 2.588 -2.559 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -2.714 1.346 -2.463 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -3.440 3.003 -5.503 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.950 3.950 -5.574 1.00 0.00 H new ATOM 316 N CYS A 23 -3.560 -1.806 -3.977 1.00 0.00 N ATOM 317 CA CYS A 23 -2.785 -3.004 -3.660 1.00 0.00 C ATOM 318 C CYS A 23 -1.292 -2.687 -3.621 1.00 0.00 C ATOM 319 O CYS A 23 -0.718 -2.251 -4.619 1.00 0.00 O ATOM 320 CB CYS A 23 -3.052 -4.098 -4.699 1.00 0.00 C ATOM 321 SG CYS A 23 -4.819 -4.426 -5.006 1.00 0.00 S ATOM 0 H CYS A 23 -3.569 -1.557 -4.966 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.094 -3.358 -2.677 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.579 -3.814 -5.639 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.575 -5.021 -4.368 1.00 0.00 H new ATOM 326 N CYS A 24 -0.665 -2.912 -2.466 1.00 0.00 N ATOM 327 CA CYS A 24 0.764 -2.631 -2.303 1.00 0.00 C ATOM 328 C CYS A 24 1.595 -3.902 -2.435 1.00 0.00 C ATOM 329 O CYS A 24 1.516 -4.799 -1.594 1.00 0.00 O ATOM 330 CB CYS A 24 1.041 -1.967 -0.948 1.00 0.00 C ATOM 331 SG CYS A 24 0.348 -0.289 -0.769 1.00 0.00 S ATOM 0 H CYS A 24 -1.120 -3.286 -1.633 1.00 0.00 H new ATOM 0 HA CYS A 24 1.053 -1.944 -3.098 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.635 -2.600 -0.158 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.119 -1.919 -0.795 1.00 0.00 H new ATOM 336 N ALA A 25 2.392 -3.971 -3.498 1.00 0.00 N ATOM 337 CA ALA A 25 3.246 -5.125 -3.741 1.00 0.00 C ATOM 338 C ALA A 25 4.548 -5.006 -2.960 1.00 0.00 C ATOM 339 O ALA A 25 5.457 -4.275 -3.355 1.00 0.00 O ATOM 340 CB ALA A 25 3.525 -5.278 -5.231 1.00 0.00 C ATOM 0 H ALA A 25 2.463 -3.239 -4.205 1.00 0.00 H new ATOM 0 HA ALA A 25 2.723 -6.017 -3.396 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.165 -6.145 -5.394 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.585 -5.415 -5.765 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.026 -4.383 -5.601 1.00 0.00 H new ATOM 346 N THR A 26 4.631 -5.730 -1.848 1.00 0.00 N ATOM 347 CA THR A 26 5.817 -5.700 -1.002 1.00 0.00 C ATOM 348 C THR A 26 7.030 -6.269 -1.729 1.00 0.00 C ATOM 349 O THR A 26 6.894 -6.968 -2.735 1.00 0.00 O ATOM 350 CB THR A 26 5.606 -6.490 0.305 1.00 0.00 C ATOM 351 OG1 THR A 26 5.376 -7.873 0.010 1.00 0.00 O ATOM 352 CG2 THR A 26 4.431 -5.936 1.098 1.00 0.00 C ATOM 0 H THR A 26 3.890 -6.345 -1.512 1.00 0.00 H new ATOM 0 HA THR A 26 5.996 -4.653 -0.760 1.00 0.00 H new ATOM 0 HB THR A 26 6.508 -6.389 0.909 1.00 0.00 H new ATOM 0 HG1 THR A 26 5.245 -8.368 0.845 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.306 -6.513 2.014 1.00 0.00 H new ATOM 0 HG22 THR A 26 4.621 -4.893 1.349 1.00 0.00 H new ATOM 0 HG23 THR A 26 3.523 -6.005 0.499 1.00 0.00 H new ATOM 360 N ASP A 27 8.214 -5.964 -1.211 1.00 0.00 N ATOM 361 CA ASP A 27 9.459 -6.442 -1.806 1.00 0.00 C ATOM 362 C ASP A 27 9.817 -7.829 -1.275 1.00 0.00 C ATOM 363 O ASP A 27 9.117 -8.372 -0.419 1.00 0.00 O ATOM 364 CB ASP A 27 10.593 -5.458 -1.515 1.00 0.00 C ATOM 365 CG ASP A 27 11.766 -5.632 -2.460 1.00 0.00 C ATOM 366 OD1 ASP A 27 11.699 -5.107 -3.591 1.00 0.00 O ATOM 367 OD2 ASP A 27 12.750 -6.294 -2.071 1.00 0.00 O ATOM 0 H ASP A 27 8.339 -5.387 -0.379 1.00 0.00 H new ATOM 0 HA ASP A 27 9.318 -6.514 -2.885 1.00 0.00 H new ATOM 0 HB2 ASP A 27 10.215 -4.439 -1.593 1.00 0.00 H new ATOM 0 HB3 ASP A 27 10.934 -5.594 -0.489 1.00 0.00 H new ATOM 440 N ASP A 33 9.883 -0.783 0.887 1.00 0.00 N ATOM 441 CA ASP A 33 8.827 -0.081 0.168 1.00 0.00 C ATOM 442 C ASP A 33 7.948 -1.068 -0.599 1.00 0.00 C ATOM 443 O ASP A 33 8.384 -2.173 -0.919 1.00 0.00 O ATOM 444 CB ASP A 33 9.431 0.940 -0.800 1.00 0.00 C ATOM 445 CG ASP A 33 10.289 1.971 -0.094 1.00 0.00 C ATOM 446 OD1 ASP A 33 11.477 1.683 0.158 1.00 0.00 O ATOM 447 OD2 ASP A 33 9.773 3.069 0.204 1.00 0.00 O ATOM 0 HA ASP A 33 8.209 0.443 0.897 1.00 0.00 H new ATOM 0 HB2 ASP A 33 10.033 0.419 -1.544 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.629 1.446 -1.337 1.00 0.00 H new ATOM 452 N LEU A 34 6.711 -0.666 -0.892 1.00 0.00 N ATOM 453 CA LEU A 34 5.789 -1.532 -1.626 1.00 0.00 C ATOM 454 C LEU A 34 5.215 -0.799 -2.832 1.00 0.00 C ATOM 455 O LEU A 34 4.627 0.273 -2.690 1.00 0.00 O ATOM 456 CB LEU A 34 4.625 -2.017 -0.742 1.00 0.00 C ATOM 457 CG LEU A 34 4.765 -1.790 0.765 1.00 0.00 C ATOM 458 CD1 LEU A 34 3.437 -2.062 1.471 1.00 0.00 C ATOM 459 CD2 LEU A 34 5.863 -2.683 1.330 1.00 0.00 C ATOM 0 H LEU A 34 6.328 0.244 -0.636 1.00 0.00 H new ATOM 0 HA LEU A 34 6.363 -2.399 -1.951 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.714 -1.522 -1.077 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.489 -3.085 -0.914 1.00 0.00 H new ATOM 0 HG LEU A 34 5.039 -0.749 0.938 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.554 -1.896 2.542 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.673 -1.390 1.081 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.136 -3.095 1.295 1.00 0.00 H new ATOM 0 HD21 LEU A 34 5.954 -2.513 2.403 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.612 -3.728 1.148 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.810 -2.447 0.844 1.00 0.00 H new ATOM 471 N ASP A 35 5.384 -1.374 -4.019 1.00 0.00 N ATOM 472 CA ASP A 35 4.856 -0.760 -5.229 1.00 0.00 C ATOM 473 C ASP A 35 3.335 -0.844 -5.224 1.00 0.00 C ATOM 474 O ASP A 35 2.761 -1.874 -5.578 1.00 0.00 O ATOM 475 CB ASP A 35 5.418 -1.460 -6.469 1.00 0.00 C ATOM 476 CG ASP A 35 6.925 -1.339 -6.568 1.00 0.00 C ATOM 477 OD1 ASP A 35 7.630 -2.187 -5.982 1.00 0.00 O ATOM 478 OD2 ASP A 35 7.402 -0.395 -7.233 1.00 0.00 O ATOM 0 H ASP A 35 5.877 -2.255 -4.167 1.00 0.00 H new ATOM 0 HA ASP A 35 5.157 0.287 -5.256 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.142 -2.514 -6.444 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.963 -1.032 -7.362 1.00 0.00 H new ATOM 483 N CYS A 36 2.683 0.246 -4.827 1.00 0.00 N ATOM 484 CA CYS A 36 1.227 0.271 -4.764 1.00 0.00 C ATOM 485 C CYS A 36 0.620 0.932 -5.996 1.00 0.00 C ATOM 486 O CYS A 36 1.016 2.029 -6.389 1.00 0.00 O ATOM 487 CB CYS A 36 0.765 0.992 -3.495 1.00 0.00 C ATOM 488 SG CYS A 36 -0.521 0.100 -2.564 1.00 0.00 S ATOM 0 H CYS A 36 3.136 1.116 -4.547 1.00 0.00 H new ATOM 0 HA CYS A 36 0.879 -0.762 -4.738 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.626 1.150 -2.845 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.385 1.977 -3.767 1.00 0.00 H new ATOM 493 N ALA A 37 -0.348 0.246 -6.597 1.00 0.00 N ATOM 494 CA ALA A 37 -1.031 0.746 -7.783 1.00 0.00 C ATOM 495 C ALA A 37 -2.523 0.900 -7.516 1.00 0.00 C ATOM 496 O ALA A 37 -3.142 0.032 -6.899 1.00 0.00 O ATOM 497 CB ALA A 37 -0.797 -0.190 -8.958 1.00 0.00 C ATOM 0 H ALA A 37 -0.678 -0.665 -6.278 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.623 1.726 -8.030 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.313 0.195 -9.838 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.271 -0.256 -9.163 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.182 -1.181 -8.716 1.00 0.00 H new ATOM 503 N ASN A 38 -3.098 2.000 -7.987 1.00 0.00 N ATOM 504 CA ASN A 38 -4.521 2.258 -7.785 1.00 0.00 C ATOM 505 C ASN A 38 -5.359 1.477 -8.795 1.00 0.00 C ATOM 506 O ASN A 38 -5.243 1.694 -10.001 1.00 0.00 O ATOM 507 CB ASN A 38 -4.822 3.758 -7.906 1.00 0.00 C ATOM 508 CG ASN A 38 -6.208 4.129 -7.399 1.00 0.00 C ATOM 509 OD1 ASN A 38 -7.158 3.204 -7.502 1.00 0.00 O flip ATOM 510 ND2 ASN A 38 -6.422 5.241 -6.917 1.00 0.00 N flip ATOM 0 H ASN A 38 -2.605 2.725 -8.509 1.00 0.00 H new ATOM 0 HA ASN A 38 -4.784 1.927 -6.780 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -4.074 4.319 -7.346 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -4.731 4.058 -8.950 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -5.667 5.924 -6.855 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -7.354 5.480 -6.579 1.00 0.00 H new ATOM 517 N PRO A 39 -6.216 0.551 -8.316 1.00 0.00 N ATOM 518 CA PRO A 39 -7.074 -0.251 -9.185 1.00 0.00 C ATOM 519 C PRO A 39 -8.376 0.463 -9.555 1.00 0.00 C ATOM 520 O PRO A 39 -9.258 0.629 -8.712 1.00 0.00 O ATOM 521 CB PRO A 39 -7.368 -1.476 -8.325 1.00 0.00 C ATOM 522 CG PRO A 39 -7.366 -0.961 -6.926 1.00 0.00 C ATOM 523 CD PRO A 39 -6.402 0.198 -6.894 1.00 0.00 C ATOM 0 HA PRO A 39 -6.598 -0.472 -10.140 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -8.329 -1.920 -8.583 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -6.612 -2.249 -8.464 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -8.365 -0.642 -6.629 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -7.059 -1.739 -6.227 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -6.805 1.036 -6.325 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -5.458 -0.081 -6.426 1.00 0.00 H new ATOM 531 N PRO A 40 -8.520 0.898 -10.824 1.00 0.00 N ATOM 532 CA PRO A 40 -9.727 1.585 -11.287 1.00 0.00 C ATOM 533 C PRO A 40 -10.900 0.624 -11.442 1.00 0.00 C ATOM 534 O PRO A 40 -10.923 -0.196 -12.361 1.00 0.00 O ATOM 535 CB PRO A 40 -9.326 2.161 -12.657 1.00 0.00 C ATOM 536 CG PRO A 40 -7.851 1.944 -12.775 1.00 0.00 C ATOM 537 CD PRO A 40 -7.532 0.767 -11.901 1.00 0.00 C ATOM 0 HA PRO A 40 -10.058 2.345 -10.579 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -9.861 1.659 -13.464 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -9.572 3.221 -12.723 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -7.567 1.750 -13.809 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -7.300 2.828 -12.454 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -7.637 -0.177 -12.436 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -6.511 0.807 -11.523 1.00 0.00 H new ATOM 545 N ALA A 41 -11.875 0.738 -10.541 1.00 0.00 N ATOM 546 CA ALA A 41 -13.055 -0.121 -10.565 1.00 0.00 C ATOM 547 C ALA A 41 -13.995 0.213 -9.412 1.00 0.00 C ATOM 548 O ALA A 41 -13.700 1.080 -8.589 1.00 0.00 O ATOM 549 CB ALA A 41 -12.651 -1.588 -10.496 1.00 0.00 C ATOM 0 H ALA A 41 -11.869 1.420 -9.783 1.00 0.00 H new ATOM 0 HA ALA A 41 -13.580 0.058 -11.504 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -13.544 -2.213 -10.515 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -12.019 -1.832 -11.350 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -12.100 -1.771 -9.573 1.00 0.00 H new ATOM 555 N THR A 42 -15.126 -0.482 -9.359 1.00 0.00 N ATOM 556 CA THR A 42 -16.111 -0.265 -8.308 1.00 0.00 C ATOM 557 C THR A 42 -15.989 -1.316 -7.205 1.00 0.00 C ATOM 558 O THR A 42 -16.592 -2.388 -7.280 1.00 0.00 O ATOM 559 CB THR A 42 -17.545 -0.281 -8.874 1.00 0.00 C ATOM 560 OG1 THR A 42 -18.496 -0.309 -7.805 1.00 0.00 O ATOM 561 CG2 THR A 42 -17.761 -1.481 -9.788 1.00 0.00 C ATOM 0 H THR A 42 -15.383 -1.202 -10.034 1.00 0.00 H new ATOM 0 HA THR A 42 -15.909 0.718 -7.882 1.00 0.00 H new ATOM 0 HB THR A 42 -17.686 0.627 -9.460 1.00 0.00 H new ATOM 0 HG1 THR A 42 -19.404 -0.317 -8.175 1.00 0.00 H new ATOM 0 HG21 THR A 42 -18.781 -1.467 -10.173 1.00 0.00 H new ATOM 0 HG22 THR A 42 -17.059 -1.436 -10.620 1.00 0.00 H new ATOM 0 HG23 THR A 42 -17.598 -2.401 -9.226 1.00 0.00 H new ATOM 569 N LEU A 43 -15.200 -1.003 -6.180 1.00 0.00 N ATOM 570 CA LEU A 43 -15.000 -1.916 -5.060 1.00 0.00 C ATOM 571 C LEU A 43 -16.329 -2.197 -4.359 1.00 0.00 C ATOM 572 O LEU A 43 -16.793 -1.399 -3.545 1.00 0.00 O ATOM 573 CB LEU A 43 -13.993 -1.322 -4.064 1.00 0.00 C ATOM 574 CG LEU A 43 -12.793 -0.604 -4.697 1.00 0.00 C ATOM 575 CD1 LEU A 43 -11.995 0.138 -3.635 1.00 0.00 C ATOM 576 CD2 LEU A 43 -11.901 -1.591 -5.436 1.00 0.00 C ATOM 0 H LEU A 43 -14.689 -0.124 -6.103 1.00 0.00 H new ATOM 0 HA LEU A 43 -14.602 -2.855 -5.445 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -14.518 -0.618 -3.418 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -13.621 -2.124 -3.426 1.00 0.00 H new ATOM 0 HG LEU A 43 -13.172 0.121 -5.417 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -11.148 0.641 -4.102 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -12.633 0.876 -3.150 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -11.631 -0.571 -2.892 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -11.057 -1.060 -5.876 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -11.532 -2.342 -4.737 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -12.474 -2.079 -6.224 1.00 0.00 H new ATOM 588 N ALA A 44 -16.935 -3.336 -4.687 1.00 0.00 N ATOM 589 CA ALA A 44 -18.218 -3.726 -4.105 1.00 0.00 C ATOM 590 C ALA A 44 -18.157 -3.762 -2.581 1.00 0.00 C ATOM 591 O ALA A 44 -19.087 -3.325 -1.903 1.00 0.00 O ATOM 592 CB ALA A 44 -18.650 -5.080 -4.646 1.00 0.00 C ATOM 0 H ALA A 44 -16.557 -4.007 -5.355 1.00 0.00 H new ATOM 0 HA ALA A 44 -18.954 -2.974 -4.390 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -19.607 -5.360 -4.205 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -18.753 -5.023 -5.730 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -17.901 -5.829 -4.392 1.00 0.00 H new ATOM 598 N ASN A 45 -17.060 -4.288 -2.049 1.00 0.00 N ATOM 599 CA ASN A 45 -16.876 -4.378 -0.605 1.00 0.00 C ATOM 600 C ASN A 45 -15.410 -4.624 -0.264 1.00 0.00 C ATOM 601 O ASN A 45 -14.534 -4.460 -1.112 1.00 0.00 O ATOM 602 CB ASN A 45 -17.766 -5.482 -0.013 1.00 0.00 C ATOM 603 CG ASN A 45 -17.703 -6.785 -0.790 1.00 0.00 C ATOM 604 OD1 ASN A 45 -16.512 -7.155 -1.243 1.00 0.00 O flip ATOM 605 ND2 ASN A 45 -18.717 -7.461 -0.967 1.00 0.00 N flip ATOM 0 H ASN A 45 -16.283 -4.659 -2.596 1.00 0.00 H new ATOM 0 HA ASN A 45 -17.173 -3.428 -0.162 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -17.466 -5.667 1.018 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -18.798 -5.132 0.013 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -19.614 -7.140 -0.602 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -18.660 -8.342 -1.479 1.00 0.00 H new ATOM 612 N ALA A 46 -15.143 -5.018 0.977 1.00 0.00 N ATOM 613 CA ALA A 46 -13.778 -5.268 1.416 1.00 0.00 C ATOM 614 C ALA A 46 -13.217 -6.544 0.804 1.00 0.00 C ATOM 615 O ALA A 46 -12.176 -6.518 0.154 1.00 0.00 O ATOM 616 CB ALA A 46 -13.718 -5.334 2.934 1.00 0.00 C ATOM 0 H ALA A 46 -15.853 -5.170 1.693 1.00 0.00 H new ATOM 0 HA ALA A 46 -13.159 -4.439 1.072 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -12.692 -5.521 3.250 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -14.059 -4.388 3.353 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -14.360 -6.140 3.289 1.00 0.00 H new ATOM 622 N THR A 47 -13.910 -7.657 1.015 1.00 0.00 N ATOM 623 CA THR A 47 -13.473 -8.940 0.479 1.00 0.00 C ATOM 624 C THR A 47 -13.242 -8.864 -1.030 1.00 0.00 C ATOM 625 O THR A 47 -12.554 -9.707 -1.606 1.00 0.00 O ATOM 626 CB THR A 47 -14.503 -10.049 0.775 1.00 0.00 C ATOM 627 OG1 THR A 47 -14.814 -10.066 2.174 1.00 0.00 O ATOM 628 CG2 THR A 47 -13.971 -11.412 0.358 1.00 0.00 C ATOM 0 H THR A 47 -14.776 -7.697 1.553 1.00 0.00 H new ATOM 0 HA THR A 47 -12.532 -9.183 0.972 1.00 0.00 H new ATOM 0 HB THR A 47 -15.405 -9.837 0.201 1.00 0.00 H new ATOM 0 HG1 THR A 47 -15.470 -10.771 2.355 1.00 0.00 H new ATOM 0 HG21 THR A 47 -14.717 -12.176 0.578 1.00 0.00 H new ATOM 0 HG22 THR A 47 -13.759 -11.408 -0.711 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.056 -11.629 0.909 1.00 0.00 H new ATOM 636 N HIS A 48 -13.812 -7.843 -1.663 1.00 0.00 N ATOM 637 CA HIS A 48 -13.682 -7.673 -3.105 1.00 0.00 C ATOM 638 C HIS A 48 -12.295 -7.175 -3.492 1.00 0.00 C ATOM 639 O HIS A 48 -11.608 -7.819 -4.285 1.00 0.00 O ATOM 640 CB HIS A 48 -14.755 -6.719 -3.636 1.00 0.00 C ATOM 641 CG HIS A 48 -14.712 -6.526 -5.121 1.00 0.00 C ATOM 642 ND1 HIS A 48 -15.484 -7.263 -5.995 1.00 0.00 N ATOM 643 CD2 HIS A 48 -13.990 -5.673 -5.890 1.00 0.00 C ATOM 644 CE1 HIS A 48 -15.237 -6.874 -7.234 1.00 0.00 C ATOM 645 NE2 HIS A 48 -14.337 -5.911 -7.196 1.00 0.00 N ATOM 0 H HIS A 48 -14.367 -7.123 -1.201 1.00 0.00 H new ATOM 0 HA HIS A 48 -13.823 -8.653 -3.561 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -15.737 -7.101 -3.357 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -14.639 -5.750 -3.150 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -13.275 -4.943 -5.540 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -15.695 -7.276 -8.126 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -13.959 -5.422 -8.007 1.00 0.00 H new ATOM 654 N PHE A 49 -11.873 -6.037 -2.944 1.00 0.00 N ATOM 655 CA PHE A 49 -10.555 -5.515 -3.279 1.00 0.00 C ATOM 656 C PHE A 49 -9.493 -6.213 -2.447 1.00 0.00 C ATOM 657 O PHE A 49 -8.306 -6.163 -2.763 1.00 0.00 O ATOM 658 CB PHE A 49 -10.487 -3.983 -3.177 1.00 0.00 C ATOM 659 CG PHE A 49 -10.347 -3.398 -1.804 1.00 0.00 C ATOM 660 CD1 PHE A 49 -11.161 -3.800 -0.762 1.00 0.00 C ATOM 661 CD2 PHE A 49 -9.410 -2.405 -1.576 1.00 0.00 C ATOM 662 CE1 PHE A 49 -11.035 -3.224 0.488 1.00 0.00 C ATOM 663 CE2 PHE A 49 -9.286 -1.822 -0.335 1.00 0.00 C ATOM 664 CZ PHE A 49 -10.096 -2.232 0.699 1.00 0.00 C ATOM 0 H PHE A 49 -12.409 -5.474 -2.284 1.00 0.00 H new ATOM 0 HA PHE A 49 -10.355 -5.737 -4.327 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -9.645 -3.640 -3.779 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -11.390 -3.573 -3.630 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -11.901 -4.570 -0.926 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -8.768 -2.083 -2.382 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -11.670 -3.549 1.299 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -8.554 -1.044 -0.173 1.00 0.00 H new ATOM 0 HZ PHE A 49 -9.998 -1.779 1.675 1.00 0.00 H new ATOM 674 N GLU A 50 -9.928 -6.858 -1.369 1.00 0.00 N ATOM 675 CA GLU A 50 -9.017 -7.618 -0.530 1.00 0.00 C ATOM 676 C GLU A 50 -8.508 -8.823 -1.314 1.00 0.00 C ATOM 677 O GLU A 50 -7.356 -9.232 -1.170 1.00 0.00 O ATOM 678 CB GLU A 50 -9.710 -8.088 0.750 1.00 0.00 C ATOM 679 CG GLU A 50 -9.583 -7.117 1.911 1.00 0.00 C ATOM 680 CD GLU A 50 -10.207 -7.650 3.185 1.00 0.00 C ATOM 681 OE1 GLU A 50 -11.444 -7.543 3.330 1.00 0.00 O ATOM 682 OE2 GLU A 50 -9.461 -8.175 4.038 1.00 0.00 O ATOM 0 H GLU A 50 -10.900 -6.868 -1.060 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.183 -6.976 -0.245 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -10.767 -8.252 0.540 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -9.291 -9.050 1.046 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.529 -6.904 2.088 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -10.059 -6.173 1.645 1.00 0.00 H new ATOM 689 N SER A 51 -9.386 -9.387 -2.149 1.00 0.00 N ATOM 690 CA SER A 51 -9.034 -10.538 -2.969 1.00 0.00 C ATOM 691 C SER A 51 -8.313 -10.100 -4.242 1.00 0.00 C ATOM 692 O SER A 51 -7.433 -10.804 -4.736 1.00 0.00 O ATOM 693 CB SER A 51 -10.289 -11.333 -3.329 1.00 0.00 C ATOM 694 OG SER A 51 -9.970 -12.458 -4.130 1.00 0.00 O ATOM 0 H SER A 51 -10.345 -9.061 -2.271 1.00 0.00 H new ATOM 0 HA SER A 51 -8.361 -11.173 -2.392 1.00 0.00 H new ATOM 0 HB2 SER A 51 -10.788 -11.662 -2.418 1.00 0.00 H new ATOM 0 HB3 SER A 51 -10.990 -10.690 -3.862 1.00 0.00 H new ATOM 0 HG SER A 51 -10.790 -12.950 -4.345 1.00 0.00 H new ATOM 700 N THR A 52 -8.693 -8.936 -4.772 1.00 0.00 N ATOM 701 CA THR A 52 -8.071 -8.422 -5.990 1.00 0.00 C ATOM 702 C THR A 52 -6.582 -8.179 -5.765 1.00 0.00 C ATOM 703 O THR A 52 -5.777 -8.292 -6.689 1.00 0.00 O ATOM 704 CB THR A 52 -8.752 -7.123 -6.486 1.00 0.00 C ATOM 705 OG1 THR A 52 -8.651 -7.039 -7.913 1.00 0.00 O ATOM 706 CG2 THR A 52 -8.125 -5.878 -5.869 1.00 0.00 C ATOM 0 H THR A 52 -9.421 -8.338 -4.381 1.00 0.00 H new ATOM 0 HA THR A 52 -8.200 -9.179 -6.764 1.00 0.00 H new ATOM 0 HB THR A 52 -9.797 -7.164 -6.179 1.00 0.00 H new ATOM 0 HG1 THR A 52 -9.084 -6.217 -8.224 1.00 0.00 H new ATOM 0 HG21 THR A 52 -8.634 -4.990 -6.245 1.00 0.00 H new ATOM 0 HG22 THR A 52 -8.223 -5.921 -4.784 1.00 0.00 H new ATOM 0 HG23 THR A 52 -7.069 -5.832 -6.136 1.00 0.00 H new ATOM 714 N CYS A 53 -6.226 -7.846 -4.527 1.00 0.00 N ATOM 715 CA CYS A 53 -4.833 -7.608 -4.170 1.00 0.00 C ATOM 716 C CYS A 53 -4.142 -8.931 -3.855 1.00 0.00 C ATOM 717 O CYS A 53 -3.043 -9.203 -4.339 1.00 0.00 O ATOM 718 CB CYS A 53 -4.738 -6.673 -2.961 1.00 0.00 C ATOM 719 SG CYS A 53 -5.524 -5.046 -3.206 1.00 0.00 S ATOM 0 H CYS A 53 -6.884 -7.735 -3.755 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.336 -7.135 -5.017 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.200 -7.161 -2.102 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.687 -6.522 -2.715 1.00 0.00 H new ATOM 724 N ALA A 54 -4.800 -9.750 -3.038 1.00 0.00 N ATOM 725 CA ALA A 54 -4.266 -11.051 -2.654 1.00 0.00 C ATOM 726 C ALA A 54 -4.118 -11.975 -3.859 1.00 0.00 C ATOM 727 O ALA A 54 -3.441 -13.001 -3.781 1.00 0.00 O ATOM 728 CB ALA A 54 -5.159 -11.694 -1.606 1.00 0.00 C ATOM 0 H ALA A 54 -5.708 -9.533 -2.628 1.00 0.00 H new ATOM 0 HA ALA A 54 -3.273 -10.893 -2.233 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -4.751 -12.665 -1.326 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -5.206 -11.053 -0.726 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -6.161 -11.825 -2.013 1.00 0.00 H new ATOM 734 N ALA A 55 -4.760 -11.614 -4.970 1.00 0.00 N ATOM 735 CA ALA A 55 -4.689 -12.416 -6.189 1.00 0.00 C ATOM 736 C ALA A 55 -3.242 -12.738 -6.538 1.00 0.00 C ATOM 737 O ALA A 55 -2.894 -13.891 -6.799 1.00 0.00 O ATOM 738 CB ALA A 55 -5.360 -11.691 -7.346 1.00 0.00 C ATOM 0 H ALA A 55 -5.333 -10.774 -5.050 1.00 0.00 H new ATOM 0 HA ALA A 55 -5.218 -13.352 -6.011 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -5.297 -12.304 -8.245 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -6.407 -11.509 -7.103 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -4.857 -10.739 -7.520 1.00 0.00 H new ATOM 744 N ILE A 56 -2.404 -11.708 -6.537 1.00 0.00 N ATOM 745 CA ILE A 56 -0.987 -11.874 -6.840 1.00 0.00 C ATOM 746 C ILE A 56 -0.196 -12.160 -5.566 1.00 0.00 C ATOM 747 O ILE A 56 0.987 -12.497 -5.619 1.00 0.00 O ATOM 748 CB ILE A 56 -0.407 -10.624 -7.530 1.00 0.00 C ATOM 749 CG1 ILE A 56 -0.622 -9.389 -6.652 1.00 0.00 C ATOM 750 CG2 ILE A 56 -1.050 -10.433 -8.898 1.00 0.00 C ATOM 751 CD1 ILE A 56 0.000 -8.126 -7.210 1.00 0.00 C ATOM 0 H ILE A 56 -2.681 -10.749 -6.330 1.00 0.00 H new ATOM 0 HA ILE A 56 -0.899 -12.720 -7.522 1.00 0.00 H new ATOM 0 HB ILE A 56 0.665 -10.762 -7.671 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -1.692 -9.229 -6.522 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -0.206 -9.581 -5.663 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -0.632 -9.547 -9.376 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -0.852 -11.307 -9.518 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -2.126 -10.308 -8.780 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -0.195 -7.295 -6.533 1.00 0.00 H new ATOM 0 HD12 ILE A 56 1.076 -8.265 -7.314 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -0.433 -7.908 -8.186 1.00 0.00 H new ATOM 763 N GLY A 57 -0.863 -12.021 -4.422 1.00 0.00 N ATOM 764 CA GLY A 57 -0.219 -12.276 -3.145 1.00 0.00 C ATOM 765 C GLY A 57 0.005 -11.013 -2.334 1.00 0.00 C ATOM 766 O GLY A 57 0.922 -10.952 -1.516 1.00 0.00 O ATOM 0 H GLY A 57 -1.840 -11.736 -4.358 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.831 -12.969 -2.567 1.00 0.00 H new ATOM 0 HA3 GLY A 57 0.739 -12.765 -3.318 1.00 0.00 H new ATOM 770 N GLN A 58 -0.837 -10.005 -2.553 1.00 0.00 N ATOM 771 CA GLN A 58 -0.719 -8.741 -1.833 1.00 0.00 C ATOM 772 C GLN A 58 -1.926 -8.519 -0.925 1.00 0.00 C ATOM 773 O GLN A 58 -2.634 -9.465 -0.578 1.00 0.00 O ATOM 774 CB GLN A 58 -0.579 -7.572 -2.814 1.00 0.00 C ATOM 775 CG GLN A 58 0.680 -7.609 -3.677 1.00 0.00 C ATOM 776 CD GLN A 58 1.861 -8.304 -3.016 1.00 0.00 C ATOM 777 OE1 GLN A 58 2.531 -7.734 -2.156 1.00 0.00 O ATOM 778 NE2 GLN A 58 2.136 -9.533 -3.440 1.00 0.00 N ATOM 0 H GLN A 58 -1.606 -10.040 -3.222 1.00 0.00 H new ATOM 0 HA GLN A 58 0.177 -8.789 -1.214 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -1.451 -7.558 -3.468 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -0.589 -6.639 -2.250 1.00 0.00 H new ATOM 0 HG2 GLN A 58 0.451 -8.116 -4.614 1.00 0.00 H new ATOM 0 HG3 GLN A 58 0.966 -6.588 -3.928 1.00 0.00 H new ATOM 0 HE21 GLN A 58 1.553 -9.968 -4.155 1.00 0.00 H new ATOM 0 HE22 GLN A 58 2.930 -10.041 -3.050 1.00 0.00 H new ATOM 787 N ARG A 59 -2.155 -7.266 -0.537 1.00 0.00 N ATOM 788 CA ARG A 59 -3.274 -6.931 0.339 1.00 0.00 C ATOM 789 C ARG A 59 -3.732 -5.496 0.127 1.00 0.00 C ATOM 790 O ARG A 59 -3.003 -4.667 -0.417 1.00 0.00 O ATOM 791 CB ARG A 59 -2.879 -7.134 1.804 1.00 0.00 C ATOM 792 CG ARG A 59 -1.807 -6.170 2.281 1.00 0.00 C ATOM 793 CD ARG A 59 -0.416 -6.627 1.870 1.00 0.00 C ATOM 794 NE ARG A 59 -0.073 -7.921 2.454 1.00 0.00 N ATOM 795 CZ ARG A 59 1.058 -8.573 2.197 1.00 0.00 C ATOM 796 NH1 ARG A 59 1.949 -8.058 1.360 1.00 0.00 N ATOM 797 NH2 ARG A 59 1.297 -9.743 2.773 1.00 0.00 N ATOM 0 H ARG A 59 -1.582 -6.469 -0.815 1.00 0.00 H new ATOM 0 HA ARG A 59 -4.101 -7.596 0.090 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -3.764 -7.020 2.430 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -2.524 -8.156 1.938 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -2.000 -5.179 1.871 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -1.855 -6.081 3.366 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -0.362 -6.693 0.783 1.00 0.00 H new ATOM 0 HD3 ARG A 59 0.317 -5.883 2.181 1.00 0.00 H new ATOM 0 HE ARG A 59 -0.739 -8.350 3.096 1.00 0.00 H new ATOM 0 HH11 ARG A 59 1.768 -7.160 0.912 1.00 0.00 H new ATOM 0 HH12 ARG A 59 2.815 -8.560 1.165 1.00 0.00 H new ATOM 0 HH21 ARG A 59 0.613 -10.145 3.414 1.00 0.00 H new ATOM 0 HH22 ARG A 59 2.165 -10.241 2.575 1.00 0.00 H new ATOM 811 N ALA A 60 -4.950 -5.220 0.570 1.00 0.00 N ATOM 812 CA ALA A 60 -5.536 -3.890 0.447 1.00 0.00 C ATOM 813 C ALA A 60 -4.883 -2.916 1.428 1.00 0.00 C ATOM 814 O ALA A 60 -4.860 -3.158 2.636 1.00 0.00 O ATOM 815 CB ALA A 60 -7.040 -3.960 0.680 1.00 0.00 C ATOM 0 H ALA A 60 -5.557 -5.904 1.021 1.00 0.00 H new ATOM 0 HA ALA A 60 -5.354 -3.522 -0.563 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -7.470 -2.963 0.586 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -7.492 -4.621 -0.059 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -7.236 -4.347 1.680 1.00 0.00 H new ATOM 821 N ARG A 61 -4.356 -1.813 0.899 1.00 0.00 N ATOM 822 CA ARG A 61 -3.692 -0.801 1.719 1.00 0.00 C ATOM 823 C ARG A 61 -4.183 0.601 1.357 1.00 0.00 C ATOM 824 O ARG A 61 -5.027 0.768 0.477 1.00 0.00 O ATOM 825 CB ARG A 61 -2.176 -0.874 1.516 1.00 0.00 C ATOM 826 CG ARG A 61 -1.590 -2.256 1.747 1.00 0.00 C ATOM 827 CD ARG A 61 -1.412 -2.557 3.223 1.00 0.00 C ATOM 828 NE ARG A 61 -0.168 -2.006 3.759 1.00 0.00 N ATOM 829 CZ ARG A 61 0.269 -2.239 4.995 1.00 0.00 C ATOM 830 NH1 ARG A 61 -0.444 -2.987 5.827 1.00 0.00 N ATOM 831 NH2 ARG A 61 1.423 -1.725 5.400 1.00 0.00 N ATOM 0 H ARG A 61 -4.376 -1.597 -0.098 1.00 0.00 H new ATOM 0 HA ARG A 61 -3.933 -1.000 2.763 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -1.939 -0.555 0.501 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -1.694 -0.168 2.193 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -2.242 -3.006 1.300 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -0.626 -2.330 1.243 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -2.256 -2.148 3.779 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -1.423 -3.636 3.375 1.00 0.00 H new ATOM 0 HE ARG A 61 0.396 -1.410 3.153 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -1.331 -3.386 5.521 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -0.105 -3.163 6.773 1.00 0.00 H new ATOM 0 HH21 ARG A 61 1.977 -1.151 4.764 1.00 0.00 H new ATOM 0 HH22 ARG A 61 1.757 -1.904 6.347 1.00 0.00 H new ATOM 845 N CYS A 62 -3.645 1.607 2.047 1.00 0.00 N ATOM 846 CA CYS A 62 -4.005 3.003 1.794 1.00 0.00 C ATOM 847 C CYS A 62 -2.814 3.910 2.116 1.00 0.00 C ATOM 848 O CYS A 62 -2.415 4.019 3.274 1.00 0.00 O ATOM 849 CB CYS A 62 -5.221 3.419 2.638 1.00 0.00 C ATOM 850 SG CYS A 62 -6.505 4.303 1.691 1.00 0.00 S ATOM 0 H CYS A 62 -2.956 1.481 2.788 1.00 0.00 H new ATOM 0 HA CYS A 62 -4.268 3.106 0.741 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -5.662 2.529 3.087 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -4.883 4.055 3.456 1.00 0.00 H new ATOM 855 N CYS A 63 -2.231 4.543 1.090 1.00 0.00 N ATOM 856 CA CYS A 63 -1.078 5.418 1.297 1.00 0.00 C ATOM 857 C CYS A 63 -1.385 6.840 0.841 1.00 0.00 C ATOM 858 O CYS A 63 -2.403 7.088 0.194 1.00 0.00 O ATOM 859 CB CYS A 63 0.161 4.893 0.556 1.00 0.00 C ATOM 860 SG CYS A 63 -0.011 3.238 -0.201 1.00 0.00 S ATOM 0 H CYS A 63 -2.537 4.465 0.120 1.00 0.00 H new ATOM 0 HA CYS A 63 -0.866 5.427 2.366 1.00 0.00 H new ATOM 0 HB2 CYS A 63 0.422 5.605 -0.227 1.00 0.00 H new ATOM 0 HB3 CYS A 63 0.996 4.867 1.256 1.00 0.00 H new ATOM 865 N LYS A 64 -0.493 7.770 1.177 1.00 0.00 N ATOM 866 CA LYS A 64 -0.677 9.173 0.810 1.00 0.00 C ATOM 867 C LYS A 64 0.131 9.532 -0.440 1.00 0.00 C ATOM 868 O LYS A 64 0.717 8.658 -1.078 1.00 0.00 O ATOM 869 CB LYS A 64 -0.303 10.080 1.999 1.00 0.00 C ATOM 870 CG LYS A 64 1.065 10.755 1.904 1.00 0.00 C ATOM 871 CD LYS A 64 2.208 9.752 1.882 1.00 0.00 C ATOM 872 CE LYS A 64 2.573 9.291 3.281 1.00 0.00 C ATOM 873 NZ LYS A 64 3.996 8.864 3.365 1.00 0.00 N ATOM 0 H LYS A 64 0.361 7.579 1.701 1.00 0.00 H new ATOM 0 HA LYS A 64 -1.728 9.333 0.569 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -1.065 10.853 2.098 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -0.333 9.485 2.912 1.00 0.00 H new ATOM 0 HG2 LYS A 64 1.104 11.365 1.002 1.00 0.00 H new ATOM 0 HG3 LYS A 64 1.194 11.429 2.751 1.00 0.00 H new ATOM 0 HD2 LYS A 64 1.926 8.891 1.276 1.00 0.00 H new ATOM 0 HD3 LYS A 64 3.080 10.203 1.408 1.00 0.00 H new ATOM 0 HE2 LYS A 64 2.393 10.100 3.989 1.00 0.00 H new ATOM 0 HE3 LYS A 64 1.927 8.463 3.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 4.131 8.269 4.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 4.246 8.321 2.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 4.607 9.703 3.433 1.00 0.00 H new ATOM 1021 N LEU A 75 2.689 4.642 -7.283 1.00 0.00 N ATOM 1022 CA LEU A 75 3.649 5.435 -6.523 1.00 0.00 C ATOM 1023 C LEU A 75 4.634 4.541 -5.778 1.00 0.00 C ATOM 1024 O LEU A 75 4.333 3.390 -5.463 1.00 0.00 O ATOM 1025 CB LEU A 75 2.935 6.350 -5.520 1.00 0.00 C ATOM 1026 CG LEU A 75 1.836 7.243 -6.105 1.00 0.00 C ATOM 1027 CD1 LEU A 75 0.530 6.476 -6.242 1.00 0.00 C ATOM 1028 CD2 LEU A 75 1.641 8.478 -5.238 1.00 0.00 C ATOM 0 HA LEU A 75 4.198 6.048 -7.238 1.00 0.00 H new ATOM 0 HB2 LEU A 75 2.497 5.730 -4.738 1.00 0.00 H new ATOM 0 HB3 LEU A 75 3.680 6.987 -5.042 1.00 0.00 H new ATOM 0 HG LEU A 75 2.147 7.561 -7.100 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -0.235 7.131 -6.659 1.00 0.00 H new ATOM 0 HD12 LEU A 75 0.677 5.622 -6.904 1.00 0.00 H new ATOM 0 HD13 LEU A 75 0.210 6.124 -5.261 1.00 0.00 H new ATOM 0 HD21 LEU A 75 0.857 9.103 -5.666 1.00 0.00 H new ATOM 0 HD22 LEU A 75 1.354 8.174 -4.231 1.00 0.00 H new ATOM 0 HD23 LEU A 75 2.572 9.043 -5.195 1.00 0.00 H new ATOM 1040 N ILE A 76 5.811 5.088 -5.504 1.00 0.00 N ATOM 1041 CA ILE A 76 6.850 4.369 -4.779 1.00 0.00 C ATOM 1042 C ILE A 76 7.012 4.994 -3.403 1.00 0.00 C ATOM 1043 O ILE A 76 7.670 6.023 -3.250 1.00 0.00 O ATOM 1044 CB ILE A 76 8.200 4.406 -5.527 1.00 0.00 C ATOM 1045 CG1 ILE A 76 8.041 3.820 -6.933 1.00 0.00 C ATOM 1046 CG2 ILE A 76 9.261 3.644 -4.743 1.00 0.00 C ATOM 1047 CD1 ILE A 76 9.289 3.923 -7.787 1.00 0.00 C ATOM 0 H ILE A 76 6.071 6.036 -5.776 1.00 0.00 H new ATOM 0 HA ILE A 76 6.549 3.325 -4.693 1.00 0.00 H new ATOM 0 HB ILE A 76 8.522 5.443 -5.620 1.00 0.00 H new ATOM 0 HG12 ILE A 76 7.756 2.771 -6.849 1.00 0.00 H new ATOM 0 HG13 ILE A 76 7.223 4.333 -7.439 1.00 0.00 H new ATOM 0 HG21 ILE A 76 10.207 3.679 -5.283 1.00 0.00 H new ATOM 0 HG22 ILE A 76 9.386 4.101 -3.761 1.00 0.00 H new ATOM 0 HG23 ILE A 76 8.950 2.606 -4.623 1.00 0.00 H new ATOM 0 HD11 ILE A 76 9.096 3.487 -8.767 1.00 0.00 H new ATOM 0 HD12 ILE A 76 9.564 4.971 -7.904 1.00 0.00 H new ATOM 0 HD13 ILE A 76 10.105 3.385 -7.305 1.00 0.00 H new ATOM 1059 N ILE A 77 6.411 4.366 -2.401 1.00 0.00 N ATOM 1060 CA ILE A 77 6.450 4.895 -1.048 1.00 0.00 C ATOM 1061 C ILE A 77 6.816 3.843 -0.010 1.00 0.00 C ATOM 1062 O ILE A 77 6.852 2.646 -0.295 1.00 0.00 O ATOM 1063 CB ILE A 77 5.090 5.510 -0.680 1.00 0.00 C ATOM 1064 CG1 ILE A 77 3.954 4.575 -1.148 1.00 0.00 C ATOM 1065 CG2 ILE A 77 4.965 6.906 -1.281 1.00 0.00 C ATOM 1066 CD1 ILE A 77 2.809 5.274 -1.857 1.00 0.00 C ATOM 0 H ILE A 77 5.893 3.493 -2.501 1.00 0.00 H new ATOM 0 HA ILE A 77 7.230 5.656 -1.037 1.00 0.00 H new ATOM 0 HB ILE A 77 5.013 5.614 0.402 1.00 0.00 H new ATOM 0 HG12 ILE A 77 4.373 3.823 -1.817 1.00 0.00 H new ATOM 0 HG13 ILE A 77 3.558 4.045 -0.282 1.00 0.00 H new ATOM 0 HG21 ILE A 77 3.998 7.332 -1.014 1.00 0.00 H new ATOM 0 HG22 ILE A 77 5.761 7.542 -0.893 1.00 0.00 H new ATOM 0 HG23 ILE A 77 5.047 6.844 -2.366 1.00 0.00 H new ATOM 0 HD11 ILE A 77 2.059 4.539 -2.149 1.00 0.00 H new ATOM 0 HD12 ILE A 77 2.358 6.006 -1.186 1.00 0.00 H new ATOM 0 HD13 ILE A 77 3.186 5.780 -2.746 1.00 0.00 H new ATOM 1078 N ASN A 78 7.085 4.318 1.202 1.00 0.00 N ATOM 1079 CA ASN A 78 7.453 3.456 2.318 1.00 0.00 C ATOM 1080 C ASN A 78 6.278 2.590 2.754 1.00 0.00 C ATOM 1081 O ASN A 78 5.138 2.826 2.352 1.00 0.00 O ATOM 1082 CB ASN A 78 7.920 4.312 3.495 1.00 0.00 C ATOM 1083 CG ASN A 78 8.777 3.533 4.475 1.00 0.00 C ATOM 1084 OD1 ASN A 78 9.407 2.540 4.113 1.00 0.00 O ATOM 1085 ND2 ASN A 78 8.817 3.986 5.722 1.00 0.00 N ATOM 0 H ASN A 78 7.054 5.310 1.437 1.00 0.00 H new ATOM 0 HA ASN A 78 8.260 2.801 1.991 1.00 0.00 H new ATOM 0 HB2 ASN A 78 8.487 5.164 3.119 1.00 0.00 H new ATOM 0 HB3 ASN A 78 7.051 4.713 4.016 1.00 0.00 H new ATOM 0 HD21 ASN A 78 9.385 3.507 6.421 1.00 0.00 H new ATOM 0 HD22 ASN A 78 8.280 4.813 5.982 1.00 0.00 H new ATOM 1092 N ALA A 79 6.559 1.585 3.578 1.00 0.00 N ATOM 1093 CA ALA A 79 5.517 0.700 4.079 1.00 0.00 C ATOM 1094 C ALA A 79 4.668 1.418 5.121 1.00 0.00 C ATOM 1095 O ALA A 79 3.449 1.256 5.163 1.00 0.00 O ATOM 1096 CB ALA A 79 6.125 -0.566 4.663 1.00 0.00 C ATOM 0 H ALA A 79 7.498 1.365 3.911 1.00 0.00 H new ATOM 0 HA ALA A 79 4.874 0.416 3.246 1.00 0.00 H new ATOM 0 HB1 ALA A 79 5.330 -1.214 5.032 1.00 0.00 H new ATOM 0 HB2 ALA A 79 6.690 -1.088 3.891 1.00 0.00 H new ATOM 0 HB3 ALA A 79 6.791 -0.304 5.485 1.00 0.00 H new ATOM 1102 N ALA A 80 5.325 2.211 5.962 1.00 0.00 N ATOM 1103 CA ALA A 80 4.635 2.970 6.994 1.00 0.00 C ATOM 1104 C ALA A 80 3.715 4.004 6.362 1.00 0.00 C ATOM 1105 O ALA A 80 2.778 4.491 6.994 1.00 0.00 O ATOM 1106 CB ALA A 80 5.641 3.649 7.910 1.00 0.00 C ATOM 0 H ALA A 80 6.336 2.343 5.947 1.00 0.00 H new ATOM 0 HA ALA A 80 4.031 2.283 7.587 1.00 0.00 H new ATOM 0 HB1 ALA A 80 5.111 4.213 8.677 1.00 0.00 H new ATOM 0 HB2 ALA A 80 6.269 2.894 8.383 1.00 0.00 H new ATOM 0 HB3 ALA A 80 6.265 4.327 7.327 1.00 0.00 H new ATOM 1112 N ASN A 81 3.996 4.332 5.105 1.00 0.00 N ATOM 1113 CA ASN A 81 3.204 5.306 4.371 1.00 0.00 C ATOM 1114 C ASN A 81 1.848 4.723 3.998 1.00 0.00 C ATOM 1115 O ASN A 81 0.914 5.456 3.671 1.00 0.00 O ATOM 1116 CB ASN A 81 3.952 5.755 3.114 1.00 0.00 C ATOM 1117 CG ASN A 81 5.335 6.292 3.427 1.00 0.00 C ATOM 1118 OD1 ASN A 81 6.052 6.718 2.396 1.00 0.00 O flip ATOM 1119 ND2 ASN A 81 5.753 6.331 4.586 1.00 0.00 N flip ATOM 0 H ASN A 81 4.770 3.934 4.574 1.00 0.00 H new ATOM 0 HA ASN A 81 3.041 6.172 5.012 1.00 0.00 H new ATOM 0 HB2 ASN A 81 4.039 4.914 2.426 1.00 0.00 H new ATOM 0 HB3 ASN A 81 3.372 6.525 2.605 1.00 0.00 H new ATOM 0 HD21 ASN A 81 5.169 5.993 5.351 1.00 0.00 H new ATOM 0 HD22 ASN A 81 6.683 6.701 4.780 1.00 0.00 H new ATOM 1126 N CYS A 82 1.749 3.398 4.048 1.00 0.00 N ATOM 1127 CA CYS A 82 0.506 2.710 3.725 1.00 0.00 C ATOM 1128 C CYS A 82 0.068 1.825 4.892 1.00 0.00 C ATOM 1129 O CYS A 82 0.678 0.792 5.158 1.00 0.00 O ATOM 1130 CB CYS A 82 0.674 1.866 2.458 1.00 0.00 C ATOM 1131 SG CYS A 82 -0.707 2.029 1.282 1.00 0.00 S ATOM 0 H CYS A 82 2.517 2.780 4.310 1.00 0.00 H new ATOM 0 HA CYS A 82 -0.265 3.460 3.545 1.00 0.00 H new ATOM 0 HB2 CYS A 82 1.600 2.154 1.960 1.00 0.00 H new ATOM 0 HB3 CYS A 82 0.777 0.818 2.741 1.00 0.00 H new ATOM 1136 N GLN A 83 -0.992 2.240 5.585 1.00 0.00 N ATOM 1137 CA GLN A 83 -1.502 1.489 6.729 1.00 0.00 C ATOM 1138 C GLN A 83 -2.841 0.826 6.407 1.00 0.00 C ATOM 1139 O GLN A 83 -3.708 1.430 5.776 1.00 0.00 O ATOM 1140 CB GLN A 83 -1.653 2.423 7.941 1.00 0.00 C ATOM 1141 CG GLN A 83 -0.373 2.572 8.749 1.00 0.00 C ATOM 1142 CD GLN A 83 -0.536 3.495 9.941 1.00 0.00 C ATOM 1143 OE1 GLN A 83 -1.621 3.604 10.513 1.00 0.00 O ATOM 1144 NE2 GLN A 83 0.545 4.166 10.321 1.00 0.00 N ATOM 0 H GLN A 83 -1.513 3.091 5.374 1.00 0.00 H new ATOM 0 HA GLN A 83 -0.786 0.701 6.965 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -1.973 3.406 7.596 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -2.441 2.041 8.589 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -0.052 1.590 9.097 1.00 0.00 H new ATOM 0 HG3 GLN A 83 0.417 2.956 8.103 1.00 0.00 H new ATOM 0 HE21 GLN A 83 1.424 4.045 9.818 1.00 0.00 H new ATOM 0 HE22 GLN A 83 0.497 4.803 11.116 1.00 0.00 H new ATOM 1153 N THR A 84 -2.992 -0.427 6.846 1.00 0.00 N ATOM 1154 CA THR A 84 -4.218 -1.189 6.621 1.00 0.00 C ATOM 1155 C THR A 84 -5.455 -0.364 6.977 1.00 0.00 C ATOM 1156 O THR A 84 -5.485 0.291 8.020 1.00 0.00 O ATOM 1157 CB THR A 84 -4.228 -2.484 7.458 1.00 0.00 C ATOM 1158 OG1 THR A 84 -2.887 -2.943 7.667 1.00 0.00 O ATOM 1159 CG2 THR A 84 -5.032 -3.572 6.765 1.00 0.00 C ATOM 0 H THR A 84 -2.274 -0.935 7.362 1.00 0.00 H new ATOM 0 HA THR A 84 -4.245 -1.441 5.561 1.00 0.00 H new ATOM 0 HB THR A 84 -4.694 -2.263 8.418 1.00 0.00 H new ATOM 0 HG1 THR A 84 -2.902 -3.765 8.201 1.00 0.00 H new ATOM 0 HG21 THR A 84 -5.024 -4.475 7.375 1.00 0.00 H new ATOM 0 HG22 THR A 84 -6.060 -3.235 6.630 1.00 0.00 H new ATOM 0 HG23 THR A 84 -4.590 -3.787 5.792 1.00 0.00 H new ATOM 1167 N PRO A 85 -6.498 -0.384 6.121 1.00 0.00 N ATOM 1168 CA PRO A 85 -7.731 0.376 6.365 1.00 0.00 C ATOM 1169 C PRO A 85 -8.444 -0.063 7.642 1.00 0.00 C ATOM 1170 O PRO A 85 -8.465 -1.249 7.975 1.00 0.00 O ATOM 1171 CB PRO A 85 -8.599 0.072 5.136 1.00 0.00 C ATOM 1172 CG PRO A 85 -8.032 -1.177 4.556 1.00 0.00 C ATOM 1173 CD PRO A 85 -6.563 -1.142 4.857 1.00 0.00 C ATOM 0 HA PRO A 85 -7.527 1.438 6.503 1.00 0.00 H new ATOM 0 HB2 PRO A 85 -9.644 -0.063 5.416 1.00 0.00 H new ATOM 0 HB3 PRO A 85 -8.564 0.891 4.417 1.00 0.00 H new ATOM 0 HG2 PRO A 85 -8.499 -2.058 4.995 1.00 0.00 H new ATOM 0 HG3 PRO A 85 -8.209 -1.224 3.482 1.00 0.00 H new ATOM 0 HD2 PRO A 85 -6.150 -2.145 4.967 1.00 0.00 H new ATOM 0 HD3 PRO A 85 -6.000 -0.651 4.063 1.00 0.00 H new ATOM 1181 N ALA A 86 -9.027 0.900 8.353 1.00 0.00 N ATOM 1182 CA ALA A 86 -9.741 0.617 9.593 1.00 0.00 C ATOM 1183 C ALA A 86 -10.983 -0.231 9.332 1.00 0.00 C ATOM 1184 O ALA A 86 -11.775 0.071 8.438 1.00 0.00 O ATOM 1185 CB ALA A 86 -10.124 1.915 10.287 1.00 0.00 C ATOM 0 H ALA A 86 -9.018 1.885 8.089 1.00 0.00 H new ATOM 0 HA ALA A 86 -9.077 0.050 10.245 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -10.656 1.690 11.211 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -9.223 2.484 10.516 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -10.767 2.502 9.631 1.00 0.00 H new ATOM 1191 N GLY A 87 -11.148 -1.291 10.119 1.00 0.00 N ATOM 1192 CA GLY A 87 -12.298 -2.166 9.957 1.00 0.00 C ATOM 1193 C GLY A 87 -12.007 -3.353 9.057 1.00 0.00 C ATOM 1194 O GLY A 87 -12.732 -4.348 9.080 1.00 0.00 O ATOM 0 H GLY A 87 -10.507 -1.560 10.865 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -12.616 -2.526 10.935 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -13.128 -1.595 9.542 1.00 0.00 H new ATOM 1198 N LEU A 88 -10.946 -3.249 8.261 1.00 0.00 N ATOM 1199 CA LEU A 88 -10.559 -4.320 7.354 1.00 0.00 C ATOM 1200 C LEU A 88 -9.537 -5.243 8.007 1.00 0.00 C ATOM 1201 O LEU A 88 -9.894 -6.403 8.306 1.00 0.00 O ATOM 1202 CB LEU A 88 -10.004 -3.738 6.061 1.00 0.00 C ATOM 1203 CG LEU A 88 -9.517 -4.763 5.051 1.00 0.00 C ATOM 1204 CD1 LEU A 88 -9.842 -4.261 3.679 1.00 0.00 C ATOM 1205 CD2 LEU A 88 -8.021 -5.009 5.194 1.00 0.00 C ATOM 1206 OXT LEU A 88 -8.391 -4.797 8.224 1.00 0.00 O ATOM 0 H LEU A 88 -10.339 -2.430 8.228 1.00 0.00 H new ATOM 0 HA LEU A 88 -11.445 -4.910 7.121 1.00 0.00 H new ATOM 0 HB2 LEU A 88 -10.777 -3.129 5.593 1.00 0.00 H new ATOM 0 HB3 LEU A 88 -9.178 -3.071 6.306 1.00 0.00 H new ATOM 0 HG LEU A 88 -10.016 -5.716 5.228 1.00 0.00 H new ATOM 0 HD11 LEU A 88 -9.500 -4.983 2.937 1.00 0.00 H new ATOM 0 HD12 LEU A 88 -10.920 -4.128 3.586 1.00 0.00 H new ATOM 0 HD13 LEU A 88 -9.343 -3.306 3.513 1.00 0.00 H new ATOM 0 HD21 LEU A 88 -7.702 -5.747 4.458 1.00 0.00 H new ATOM 0 HD22 LEU A 88 -7.482 -4.076 5.030 1.00 0.00 H new ATOM 0 HD23 LEU A 88 -7.807 -5.380 6.196 1.00 0.00 H new