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 64 LYS NZ :NH3+ 133:sc= -0.0897 (180deg=-0.542) USER MOD Set 1.2: A 81 ASN :FLIP amide:sc= -2.97! C(o=-8!,f=-3.1!) USER MOD Set 2.1: A 18 TYR OH : rot 165:sc= -0.8 USER MOD Set 2.2: A 83 GLN : amide:sc= -0.0255 X(o=-0.83,f=-0.73) USER MOD Single : A 11 TYR OH : rot -156:sc= 0.371 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= -0.866 F(o=-4.8!,f=-0.87) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN :FLIP amide:sc= -0.802 F(o=-7!,f=-0.8) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 ASN :FLIP amide:sc= -0.785 F(o=-6.9!,f=-0.78) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -0.0629 X(o=-0.063,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 58 GLN :FLIP amide:sc= -5.48! C(o=-7.5!,f=-5.5!) USER MOD Single : A 78 ASN : amide:sc=-0.00527 K(o=-0.0053,f=-2.2!) USER MOD Single : A 84 THR OG1 : rot 180:sc= -0.175 USER MOD ----------------------------------------------------------------- ATOM 151 N TYR A 11 -19.597 1.555 0.451 1.00 0.00 N ATOM 152 CA TYR A 11 -18.427 1.144 1.217 1.00 0.00 C ATOM 153 C TYR A 11 -17.195 1.944 0.806 1.00 0.00 C ATOM 154 O TYR A 11 -16.709 1.822 -0.319 1.00 0.00 O ATOM 155 CB TYR A 11 -18.168 -0.356 1.025 1.00 0.00 C ATOM 156 CG TYR A 11 -16.828 -0.817 1.557 1.00 0.00 C ATOM 157 CD1 TYR A 11 -16.614 -0.969 2.923 1.00 0.00 C ATOM 158 CD2 TYR A 11 -15.776 -1.096 0.693 1.00 0.00 C ATOM 159 CE1 TYR A 11 -15.389 -1.388 3.411 1.00 0.00 C ATOM 160 CE2 TYR A 11 -14.550 -1.516 1.173 1.00 0.00 C ATOM 161 CZ TYR A 11 -14.362 -1.659 2.532 1.00 0.00 C ATOM 162 OH TYR A 11 -13.142 -2.075 3.014 1.00 0.00 O ATOM 0 HA TYR A 11 -18.626 1.340 2.271 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -18.959 -0.918 1.522 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -18.228 -0.593 -0.037 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -17.417 -0.757 3.614 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -15.919 -0.983 -0.371 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -15.238 -1.502 4.474 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -13.743 -1.731 0.488 1.00 0.00 H new ATOM 0 HH TYR A 11 -12.443 -1.862 2.361 1.00 0.00 H new ATOM 172 N THR A 12 -16.696 2.763 1.727 1.00 0.00 N ATOM 173 CA THR A 12 -15.516 3.577 1.468 1.00 0.00 C ATOM 174 C THR A 12 -14.333 3.118 2.316 1.00 0.00 C ATOM 175 O THR A 12 -14.407 3.135 3.546 1.00 0.00 O ATOM 176 CB THR A 12 -15.775 5.068 1.765 1.00 0.00 C ATOM 177 OG1 THR A 12 -16.617 5.632 0.751 1.00 0.00 O ATOM 178 CG2 THR A 12 -14.464 5.842 1.837 1.00 0.00 C ATOM 0 H THR A 12 -17.092 2.880 2.660 1.00 0.00 H new ATOM 0 HA THR A 12 -15.284 3.454 0.410 1.00 0.00 H new ATOM 0 HB THR A 12 -16.274 5.142 2.731 1.00 0.00 H new ATOM 0 HG1 THR A 12 -16.778 6.578 0.948 1.00 0.00 H new ATOM 0 HG21 THR A 12 -14.672 6.891 2.047 1.00 0.00 H new ATOM 0 HG22 THR A 12 -13.841 5.429 2.630 1.00 0.00 H new ATOM 0 HG23 THR A 12 -13.940 5.760 0.885 1.00 0.00 H new ATOM 186 N PRO A 13 -13.223 2.700 1.681 1.00 0.00 N ATOM 187 CA PRO A 13 -12.041 2.267 2.388 1.00 0.00 C ATOM 188 C PRO A 13 -11.017 3.387 2.514 1.00 0.00 C ATOM 189 O PRO A 13 -10.378 3.773 1.534 1.00 0.00 O ATOM 190 CB PRO A 13 -11.519 1.151 1.488 1.00 0.00 C ATOM 191 CG PRO A 13 -11.978 1.506 0.103 1.00 0.00 C ATOM 192 CD PRO A 13 -13.027 2.592 0.233 1.00 0.00 C ATOM 0 HA PRO A 13 -12.242 1.955 3.413 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.432 1.084 1.536 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.912 0.182 1.796 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -11.140 1.853 -0.501 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -12.392 0.632 -0.399 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -12.687 3.534 -0.198 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -13.951 2.322 -0.279 1.00 0.00 H new ATOM 200 N CYS A 14 -10.885 3.905 3.729 1.00 0.00 N ATOM 201 CA CYS A 14 -9.938 4.977 4.030 1.00 0.00 C ATOM 202 C CYS A 14 -10.386 6.300 3.418 1.00 0.00 C ATOM 203 O CYS A 14 -10.859 6.345 2.282 1.00 0.00 O ATOM 204 CB CYS A 14 -8.535 4.618 3.532 1.00 0.00 C ATOM 205 SG CYS A 14 -7.935 2.998 4.106 1.00 0.00 S ATOM 0 H CYS A 14 -11.430 3.596 4.534 1.00 0.00 H new ATOM 0 HA CYS A 14 -9.908 5.093 5.113 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.534 4.628 2.442 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.837 5.389 3.859 1.00 0.00 H new ATOM 210 N SER A 15 -10.228 7.375 4.183 1.00 0.00 N ATOM 211 CA SER A 15 -10.610 8.707 3.730 1.00 0.00 C ATOM 212 C SER A 15 -9.968 9.777 4.606 1.00 0.00 C ATOM 213 O SER A 15 -9.871 9.619 5.824 1.00 0.00 O ATOM 214 CB SER A 15 -12.131 8.861 3.745 1.00 0.00 C ATOM 215 OG SER A 15 -12.651 8.669 5.049 1.00 0.00 O ATOM 0 H SER A 15 -9.836 7.349 5.124 1.00 0.00 H new ATOM 0 HA SER A 15 -10.254 8.834 2.708 1.00 0.00 H new ATOM 0 HB2 SER A 15 -12.403 9.853 3.384 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.579 8.140 3.062 1.00 0.00 H new ATOM 0 HG SER A 15 -13.625 8.775 5.032 1.00 0.00 H new ATOM 221 N GLY A 16 -9.534 10.866 3.981 1.00 0.00 N ATOM 222 CA GLY A 16 -8.900 11.942 4.720 1.00 0.00 C ATOM 223 C GLY A 16 -7.421 11.694 4.936 1.00 0.00 C ATOM 224 O GLY A 16 -6.581 12.479 4.495 1.00 0.00 O ATOM 0 H GLY A 16 -9.610 11.023 2.976 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -9.034 12.879 4.180 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.392 12.057 5.686 1.00 0.00 H new ATOM 228 N LEU A 17 -7.101 10.596 5.616 1.00 0.00 N ATOM 229 CA LEU A 17 -5.712 10.241 5.886 1.00 0.00 C ATOM 230 C LEU A 17 -5.011 9.808 4.603 1.00 0.00 C ATOM 231 O LEU A 17 -3.927 10.294 4.283 1.00 0.00 O ATOM 232 CB LEU A 17 -5.645 9.116 6.924 1.00 0.00 C ATOM 233 CG LEU A 17 -6.316 9.422 8.266 1.00 0.00 C ATOM 234 CD1 LEU A 17 -6.400 8.165 9.118 1.00 0.00 C ATOM 235 CD2 LEU A 17 -5.559 10.515 9.006 1.00 0.00 C ATOM 0 H LEU A 17 -7.785 9.938 5.990 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.203 11.120 6.282 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.108 8.225 6.500 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.598 8.875 7.107 1.00 0.00 H new ATOM 0 HG LEU A 17 -7.328 9.776 8.070 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.880 8.401 10.068 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.985 7.409 8.594 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.396 7.783 9.303 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.051 10.718 9.957 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.535 10.188 9.190 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -5.547 11.422 8.402 1.00 0.00 H new ATOM 247 N TYR A 18 -5.637 8.889 3.873 1.00 0.00 N ATOM 248 CA TYR A 18 -5.075 8.393 2.621 1.00 0.00 C ATOM 249 C TYR A 18 -6.062 8.611 1.481 1.00 0.00 C ATOM 250 O TYR A 18 -5.686 9.011 0.378 1.00 0.00 O ATOM 251 CB TYR A 18 -4.730 6.906 2.762 1.00 0.00 C ATOM 252 CG TYR A 18 -3.932 6.596 4.014 1.00 0.00 C ATOM 253 CD1 TYR A 18 -2.577 6.907 4.107 1.00 0.00 C ATOM 254 CD2 TYR A 18 -4.542 6.001 5.111 1.00 0.00 C ATOM 255 CE1 TYR A 18 -1.859 6.631 5.256 1.00 0.00 C ATOM 256 CE2 TYR A 18 -3.829 5.721 6.262 1.00 0.00 C ATOM 257 CZ TYR A 18 -2.490 6.039 6.329 1.00 0.00 C ATOM 258 OH TYR A 18 -1.778 5.770 7.475 1.00 0.00 O ATOM 0 H TYR A 18 -6.533 8.473 4.127 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.162 8.943 2.393 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -5.652 6.325 2.773 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -4.162 6.587 1.888 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.080 7.371 3.268 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -5.592 5.753 5.064 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.809 6.878 5.312 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.319 5.255 7.104 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.399 5.581 8.209 1.00 0.00 H new ATOM 268 N GLY A 19 -7.328 8.344 1.771 1.00 0.00 N ATOM 269 CA GLY A 19 -8.396 8.542 0.804 1.00 0.00 C ATOM 270 C GLY A 19 -8.244 7.750 -0.484 1.00 0.00 C ATOM 271 O GLY A 19 -9.098 7.850 -1.366 1.00 0.00 O ATOM 0 H GLY A 19 -7.641 7.988 2.674 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.344 8.272 1.270 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.452 9.602 0.558 1.00 0.00 H new ATOM 275 N THR A 20 -7.180 6.962 -0.612 1.00 0.00 N ATOM 276 CA THR A 20 -6.970 6.191 -1.833 1.00 0.00 C ATOM 277 C THR A 20 -6.668 4.721 -1.550 1.00 0.00 C ATOM 278 O THR A 20 -5.622 4.388 -0.993 1.00 0.00 O ATOM 279 CB THR A 20 -5.826 6.788 -2.678 1.00 0.00 C ATOM 280 OG1 THR A 20 -6.096 8.166 -2.961 1.00 0.00 O ATOM 281 CG2 THR A 20 -5.659 6.024 -3.985 1.00 0.00 C ATOM 0 H THR A 20 -6.461 6.841 0.102 1.00 0.00 H new ATOM 0 HA THR A 20 -7.905 6.246 -2.390 1.00 0.00 H new ATOM 0 HB THR A 20 -4.902 6.705 -2.106 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.365 8.539 -3.496 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.846 6.464 -4.563 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.427 4.981 -3.770 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.584 6.079 -4.559 1.00 0.00 H new ATOM 289 N ALA A 21 -7.596 3.848 -1.938 1.00 0.00 N ATOM 290 CA ALA A 21 -7.422 2.408 -1.750 1.00 0.00 C ATOM 291 C ALA A 21 -6.610 1.818 -2.905 1.00 0.00 C ATOM 292 O ALA A 21 -6.730 2.274 -4.042 1.00 0.00 O ATOM 293 CB ALA A 21 -8.778 1.725 -1.648 1.00 0.00 C ATOM 0 H ALA A 21 -8.475 4.112 -2.384 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.877 2.237 -0.822 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -8.636 0.653 -1.508 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -9.327 2.132 -0.799 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.343 1.900 -2.563 1.00 0.00 H new ATOM 299 N GLN A 22 -5.790 0.799 -2.620 1.00 0.00 N ATOM 300 CA GLN A 22 -4.968 0.179 -3.659 1.00 0.00 C ATOM 301 C GLN A 22 -4.202 -1.021 -3.110 1.00 0.00 C ATOM 302 O GLN A 22 -4.208 -1.277 -1.907 1.00 0.00 O ATOM 303 CB GLN A 22 -3.997 1.204 -4.272 1.00 0.00 C ATOM 304 CG GLN A 22 -3.195 2.001 -3.253 1.00 0.00 C ATOM 305 CD GLN A 22 -2.148 2.889 -3.899 1.00 0.00 C ATOM 306 OE1 GLN A 22 -1.657 2.480 -5.063 1.00 0.00 O flip ATOM 307 NE2 GLN A 22 -1.787 3.935 -3.359 1.00 0.00 N flip ATOM 0 H GLN A 22 -5.680 0.393 -1.691 1.00 0.00 H new ATOM 0 HA GLN A 22 -5.635 -0.176 -4.444 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.305 0.681 -4.931 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.565 1.898 -4.892 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.874 2.617 -2.663 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -2.707 1.313 -2.562 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.190 4.212 -2.464 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.085 4.524 -3.807 1.00 0.00 H new ATOM 316 N CYS A 23 -3.542 -1.756 -4.005 1.00 0.00 N ATOM 317 CA CYS A 23 -2.781 -2.939 -3.616 1.00 0.00 C ATOM 318 C CYS A 23 -1.287 -2.633 -3.562 1.00 0.00 C ATOM 319 O CYS A 23 -0.700 -2.218 -4.561 1.00 0.00 O ATOM 320 CB CYS A 23 -3.039 -4.077 -4.606 1.00 0.00 C ATOM 321 SG CYS A 23 -4.802 -4.445 -4.877 1.00 0.00 S ATOM 0 H CYS A 23 -3.520 -1.551 -5.004 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.108 -3.242 -2.621 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.581 -3.823 -5.562 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.543 -4.978 -4.245 1.00 0.00 H new ATOM 326 N CYS A 24 -0.676 -2.847 -2.398 1.00 0.00 N ATOM 327 CA CYS A 24 0.754 -2.582 -2.228 1.00 0.00 C ATOM 328 C CYS A 24 1.558 -3.872 -2.335 1.00 0.00 C ATOM 329 O CYS A 24 1.499 -4.727 -1.451 1.00 0.00 O ATOM 330 CB CYS A 24 1.039 -1.910 -0.876 1.00 0.00 C ATOM 331 SG CYS A 24 0.410 -0.202 -0.720 1.00 0.00 S ATOM 0 H CYS A 24 -1.144 -3.201 -1.563 1.00 0.00 H new ATOM 0 HA CYS A 24 1.057 -1.903 -3.025 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.600 -2.517 -0.085 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.116 -1.902 -0.710 1.00 0.00 H new ATOM 336 N ALA A 25 2.308 -4.006 -3.423 1.00 0.00 N ATOM 337 CA ALA A 25 3.130 -5.189 -3.643 1.00 0.00 C ATOM 338 C ALA A 25 4.456 -5.067 -2.905 1.00 0.00 C ATOM 339 O ALA A 25 5.337 -4.307 -3.309 1.00 0.00 O ATOM 340 CB ALA A 25 3.364 -5.403 -5.130 1.00 0.00 C ATOM 0 H ALA A 25 2.363 -3.310 -4.166 1.00 0.00 H new ATOM 0 HA ALA A 25 2.599 -6.055 -3.248 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.980 -6.290 -5.277 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.407 -5.538 -5.633 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.874 -4.534 -5.547 1.00 0.00 H new ATOM 346 N THR A 26 4.592 -5.819 -1.816 1.00 0.00 N ATOM 347 CA THR A 26 5.810 -5.790 -1.015 1.00 0.00 C ATOM 348 C THR A 26 6.981 -6.408 -1.767 1.00 0.00 C ATOM 349 O THR A 26 6.794 -7.155 -2.727 1.00 0.00 O ATOM 350 CB THR A 26 5.634 -6.537 0.319 1.00 0.00 C ATOM 351 OG1 THR A 26 5.347 -7.919 0.073 1.00 0.00 O ATOM 352 CG2 THR A 26 4.516 -5.925 1.151 1.00 0.00 C ATOM 0 H THR A 26 3.874 -6.455 -1.469 1.00 0.00 H new ATOM 0 HA THR A 26 6.018 -4.740 -0.812 1.00 0.00 H new ATOM 0 HB THR A 26 6.566 -6.449 0.878 1.00 0.00 H new ATOM 0 HG1 THR A 26 5.238 -8.388 0.927 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.416 -6.475 2.087 1.00 0.00 H new ATOM 0 HG22 THR A 26 4.751 -4.883 1.366 1.00 0.00 H new ATOM 0 HG23 THR A 26 3.579 -5.979 0.597 1.00 0.00 H new ATOM 360 N ASP A 27 8.190 -6.091 -1.317 1.00 0.00 N ATOM 361 CA ASP A 27 9.403 -6.618 -1.938 1.00 0.00 C ATOM 362 C ASP A 27 9.742 -7.995 -1.372 1.00 0.00 C ATOM 363 O ASP A 27 9.042 -8.500 -0.493 1.00 0.00 O ATOM 364 CB ASP A 27 10.574 -5.656 -1.720 1.00 0.00 C ATOM 365 CG ASP A 27 11.736 -5.933 -2.655 1.00 0.00 C ATOM 366 OD1 ASP A 27 11.673 -5.498 -3.824 1.00 0.00 O ATOM 367 OD2 ASP A 27 12.706 -6.587 -2.219 1.00 0.00 O ATOM 0 H ASP A 27 8.358 -5.472 -0.524 1.00 0.00 H new ATOM 0 HA ASP A 27 9.224 -6.717 -3.009 1.00 0.00 H new ATOM 0 HB2 ASP A 27 10.231 -4.632 -1.866 1.00 0.00 H new ATOM 0 HB3 ASP A 27 10.916 -5.733 -0.688 1.00 0.00 H new ATOM 440 N ASP A 33 9.905 -0.558 0.687 1.00 0.00 N ATOM 441 CA ASP A 33 8.834 0.140 -0.007 1.00 0.00 C ATOM 442 C ASP A 33 7.976 -0.868 -0.772 1.00 0.00 C ATOM 443 O ASP A 33 8.487 -1.885 -1.241 1.00 0.00 O ATOM 444 CB ASP A 33 9.415 1.176 -0.972 1.00 0.00 C ATOM 445 CG ASP A 33 10.273 2.206 -0.265 1.00 0.00 C ATOM 446 OD1 ASP A 33 11.489 1.963 -0.114 1.00 0.00 O ATOM 447 OD2 ASP A 33 9.730 3.258 0.136 1.00 0.00 O ATOM 0 HA ASP A 33 8.213 0.657 0.725 1.00 0.00 H new ATOM 0 HB2 ASP A 33 10.012 0.668 -1.730 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.601 1.681 -1.493 1.00 0.00 H new ATOM 452 N LEU A 34 6.676 -0.597 -0.903 1.00 0.00 N ATOM 453 CA LEU A 34 5.794 -1.515 -1.619 1.00 0.00 C ATOM 454 C LEU A 34 5.190 -0.831 -2.838 1.00 0.00 C ATOM 455 O LEU A 34 4.638 0.266 -2.738 1.00 0.00 O ATOM 456 CB LEU A 34 4.659 -2.045 -0.728 1.00 0.00 C ATOM 457 CG LEU A 34 4.863 -1.940 0.785 1.00 0.00 C ATOM 458 CD1 LEU A 34 3.622 -2.440 1.520 1.00 0.00 C ATOM 459 CD2 LEU A 34 6.084 -2.741 1.204 1.00 0.00 C ATOM 0 H LEU A 34 6.219 0.235 -0.530 1.00 0.00 H new ATOM 0 HA LEU A 34 6.407 -2.361 -1.930 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.746 -1.508 -0.986 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.493 -3.093 -0.976 1.00 0.00 H new ATOM 0 HG LEU A 34 5.024 -0.894 1.047 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.779 -2.360 2.596 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.761 -1.836 1.233 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.438 -3.482 1.256 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.220 -2.660 2.282 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.943 -3.788 0.934 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.966 -2.351 0.696 1.00 0.00 H new ATOM 471 N ASP A 35 5.297 -1.484 -3.987 1.00 0.00 N ATOM 472 CA ASP A 35 4.749 -0.946 -5.223 1.00 0.00 C ATOM 473 C ASP A 35 3.229 -0.959 -5.167 1.00 0.00 C ATOM 474 O ASP A 35 2.598 -1.980 -5.440 1.00 0.00 O ATOM 475 CB ASP A 35 5.238 -1.781 -6.414 1.00 0.00 C ATOM 476 CG ASP A 35 4.687 -1.309 -7.748 1.00 0.00 C ATOM 477 OD1 ASP A 35 3.451 -1.171 -7.871 1.00 0.00 O ATOM 478 OD2 ASP A 35 5.494 -1.086 -8.674 1.00 0.00 O ATOM 0 H ASP A 35 5.759 -2.388 -4.088 1.00 0.00 H new ATOM 0 HA ASP A 35 5.088 0.083 -5.346 1.00 0.00 H new ATOM 0 HB2 ASP A 35 6.327 -1.750 -6.448 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.954 -2.822 -6.260 1.00 0.00 H new ATOM 483 N CYS A 36 2.643 0.183 -4.824 1.00 0.00 N ATOM 484 CA CYS A 36 1.195 0.291 -4.742 1.00 0.00 C ATOM 485 C CYS A 36 0.641 0.992 -5.974 1.00 0.00 C ATOM 486 O CYS A 36 1.019 2.124 -6.279 1.00 0.00 O ATOM 487 CB CYS A 36 0.780 1.037 -3.472 1.00 0.00 C ATOM 488 SG CYS A 36 -0.494 0.176 -2.497 1.00 0.00 S ATOM 0 H CYS A 36 3.147 1.041 -4.600 1.00 0.00 H new ATOM 0 HA CYS A 36 0.780 -0.716 -4.701 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.660 1.190 -2.848 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.409 2.024 -3.747 1.00 0.00 H new ATOM 493 N ALA A 37 -0.258 0.314 -6.678 1.00 0.00 N ATOM 494 CA ALA A 37 -0.858 0.865 -7.885 1.00 0.00 C ATOM 495 C ALA A 37 -2.373 0.980 -7.743 1.00 0.00 C ATOM 496 O ALA A 37 -3.040 0.039 -7.316 1.00 0.00 O ATOM 497 CB ALA A 37 -0.491 0.005 -9.086 1.00 0.00 C ATOM 0 H ALA A 37 -0.587 -0.620 -6.432 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.465 1.870 -8.039 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -0.943 0.423 -9.985 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.593 -0.016 -9.201 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -0.859 -1.010 -8.933 1.00 0.00 H new ATOM 503 N ASN A 38 -2.904 2.143 -8.106 1.00 0.00 N ATOM 504 CA ASN A 38 -4.338 2.400 -8.012 1.00 0.00 C ATOM 505 C ASN A 38 -5.138 1.473 -8.925 1.00 0.00 C ATOM 506 O ASN A 38 -4.951 1.481 -10.141 1.00 0.00 O ATOM 507 CB ASN A 38 -4.638 3.847 -8.365 1.00 0.00 C ATOM 508 CG ASN A 38 -6.020 4.298 -7.917 1.00 0.00 C ATOM 509 OD1 ASN A 38 -6.984 3.382 -7.925 1.00 0.00 O flip ATOM 510 ND2 ASN A 38 -6.219 5.463 -7.573 1.00 0.00 N flip ATOM 0 H ASN A 38 -2.361 2.926 -8.470 1.00 0.00 H new ATOM 0 HA ASN A 38 -4.638 2.205 -6.983 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -3.887 4.490 -7.906 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -4.552 3.976 -9.444 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -5.452 6.135 -7.581 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -7.151 5.756 -7.280 1.00 0.00 H new ATOM 517 N PRO A 39 -6.043 0.657 -8.346 1.00 0.00 N ATOM 518 CA PRO A 39 -6.885 -0.259 -9.106 1.00 0.00 C ATOM 519 C PRO A 39 -8.195 0.389 -9.560 1.00 0.00 C ATOM 520 O PRO A 39 -9.093 0.610 -8.747 1.00 0.00 O ATOM 521 CB PRO A 39 -7.167 -1.365 -8.094 1.00 0.00 C ATOM 522 CG PRO A 39 -7.183 -0.673 -6.771 1.00 0.00 C ATOM 523 CD PRO A 39 -6.297 0.543 -6.897 1.00 0.00 C ATOM 0 HA PRO A 39 -6.406 -0.597 -10.025 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -8.120 -1.854 -8.297 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -6.399 -2.138 -8.128 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -8.198 -0.384 -6.500 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -6.819 -1.335 -5.985 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -6.787 1.435 -6.507 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -5.369 0.419 -6.338 1.00 0.00 H new ATOM 531 N PRO A 40 -8.329 0.709 -10.864 1.00 0.00 N ATOM 532 CA PRO A 40 -9.544 1.328 -11.396 1.00 0.00 C ATOM 533 C PRO A 40 -10.696 0.334 -11.475 1.00 0.00 C ATOM 534 O PRO A 40 -10.699 -0.560 -12.322 1.00 0.00 O ATOM 535 CB PRO A 40 -9.139 1.789 -12.806 1.00 0.00 C ATOM 536 CG PRO A 40 -7.659 1.594 -12.890 1.00 0.00 C ATOM 537 CD PRO A 40 -7.327 0.505 -11.915 1.00 0.00 C ATOM 0 HA PRO A 40 -9.898 2.141 -10.762 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -9.654 1.207 -13.570 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -9.405 2.834 -12.967 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -7.359 1.317 -13.901 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -7.130 2.514 -12.642 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -7.407 -0.484 -12.367 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -6.311 0.598 -11.532 1.00 0.00 H new ATOM 545 N ALA A 41 -11.679 0.508 -10.592 1.00 0.00 N ATOM 546 CA ALA A 41 -12.844 -0.370 -10.543 1.00 0.00 C ATOM 547 C ALA A 41 -13.771 0.028 -9.400 1.00 0.00 C ATOM 548 O ALA A 41 -13.410 0.843 -8.551 1.00 0.00 O ATOM 549 CB ALA A 41 -12.415 -1.823 -10.386 1.00 0.00 C ATOM 0 H ALA A 41 -11.690 1.255 -9.897 1.00 0.00 H new ATOM 0 HA ALA A 41 -13.385 -0.265 -11.483 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -13.298 -2.461 -10.352 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -11.791 -2.112 -11.232 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -11.848 -1.937 -9.462 1.00 0.00 H new ATOM 555 N THR A 42 -14.965 -0.555 -9.383 1.00 0.00 N ATOM 556 CA THR A 42 -15.941 -0.263 -8.342 1.00 0.00 C ATOM 557 C THR A 42 -15.853 -1.275 -7.203 1.00 0.00 C ATOM 558 O THR A 42 -16.487 -2.329 -7.243 1.00 0.00 O ATOM 559 CB THR A 42 -17.377 -0.249 -8.907 1.00 0.00 C ATOM 560 OG1 THR A 42 -18.327 -0.228 -7.835 1.00 0.00 O ATOM 561 CG2 THR A 42 -17.629 -1.461 -9.794 1.00 0.00 C ATOM 0 H THR A 42 -15.279 -1.232 -10.078 1.00 0.00 H new ATOM 0 HA THR A 42 -15.706 0.728 -7.954 1.00 0.00 H new ATOM 0 HB THR A 42 -17.493 0.650 -9.512 1.00 0.00 H new ATOM 0 HG1 THR A 42 -19.235 -0.218 -8.203 1.00 0.00 H new ATOM 0 HG21 THR A 42 -18.648 -1.425 -10.178 1.00 0.00 H new ATOM 0 HG22 THR A 42 -16.927 -1.454 -10.628 1.00 0.00 H new ATOM 0 HG23 THR A 42 -17.493 -2.372 -9.212 1.00 0.00 H new ATOM 569 N LEU A 43 -15.057 -0.948 -6.187 1.00 0.00 N ATOM 570 CA LEU A 43 -14.885 -1.827 -5.035 1.00 0.00 C ATOM 571 C LEU A 43 -16.238 -2.133 -4.396 1.00 0.00 C ATOM 572 O LEU A 43 -16.754 -1.347 -3.601 1.00 0.00 O ATOM 573 CB LEU A 43 -13.950 -1.176 -4.005 1.00 0.00 C ATOM 574 CG LEU A 43 -12.721 -0.469 -4.591 1.00 0.00 C ATOM 575 CD1 LEU A 43 -12.010 0.343 -3.517 1.00 0.00 C ATOM 576 CD2 LEU A 43 -11.761 -1.476 -5.210 1.00 0.00 C ATOM 0 H LEU A 43 -14.522 -0.081 -6.139 1.00 0.00 H new ATOM 0 HA LEU A 43 -14.438 -2.762 -5.374 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -14.523 -0.453 -3.425 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -13.610 -1.944 -3.310 1.00 0.00 H new ATOM 0 HG LEU A 43 -13.062 0.208 -5.374 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -11.141 0.838 -3.951 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -12.692 1.093 -3.117 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -11.687 -0.320 -2.714 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -10.897 -0.952 -5.619 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -11.430 -2.180 -4.446 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -12.268 -2.018 -6.008 1.00 0.00 H new ATOM 588 N ALA A 44 -16.807 -3.282 -4.756 1.00 0.00 N ATOM 589 CA ALA A 44 -18.105 -3.700 -4.235 1.00 0.00 C ATOM 590 C ALA A 44 -18.127 -3.693 -2.710 1.00 0.00 C ATOM 591 O ALA A 44 -19.108 -3.273 -2.096 1.00 0.00 O ATOM 592 CB ALA A 44 -18.459 -5.082 -4.761 1.00 0.00 C ATOM 0 H ALA A 44 -16.386 -3.942 -5.410 1.00 0.00 H new ATOM 0 HA ALA A 44 -18.850 -2.983 -4.580 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -19.429 -5.384 -4.366 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -18.502 -5.057 -5.850 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -17.700 -5.797 -4.445 1.00 0.00 H new ATOM 598 N ASN A 45 -17.041 -4.164 -2.106 1.00 0.00 N ATOM 599 CA ASN A 45 -16.931 -4.213 -0.653 1.00 0.00 C ATOM 600 C ASN A 45 -15.485 -4.464 -0.234 1.00 0.00 C ATOM 601 O ASN A 45 -14.565 -4.319 -1.040 1.00 0.00 O ATOM 602 CB ASN A 45 -17.861 -5.290 -0.077 1.00 0.00 C ATOM 603 CG ASN A 45 -17.788 -6.607 -0.828 1.00 0.00 C ATOM 604 OD1 ASN A 45 -16.585 -7.009 -1.219 1.00 0.00 O flip ATOM 605 ND2 ASN A 45 -18.806 -7.266 -1.041 1.00 0.00 N flip ATOM 0 H ASN A 45 -16.223 -4.518 -2.602 1.00 0.00 H new ATOM 0 HA ASN A 45 -17.240 -3.248 -0.251 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -17.605 -5.461 0.969 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -18.887 -4.924 -0.098 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -19.712 -6.922 -0.724 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -18.743 -8.156 -1.535 1.00 0.00 H new ATOM 612 N ALA A 46 -15.285 -4.839 1.025 1.00 0.00 N ATOM 613 CA ALA A 46 -13.945 -5.096 1.536 1.00 0.00 C ATOM 614 C ALA A 46 -13.363 -6.377 0.958 1.00 0.00 C ATOM 615 O ALA A 46 -12.293 -6.362 0.358 1.00 0.00 O ATOM 616 CB ALA A 46 -13.965 -5.158 3.055 1.00 0.00 C ATOM 0 H ALA A 46 -16.031 -4.971 1.708 1.00 0.00 H new ATOM 0 HA ALA A 46 -13.303 -4.272 1.223 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -12.958 -5.351 3.425 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -14.322 -4.208 3.453 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -14.629 -5.960 3.378 1.00 0.00 H new ATOM 622 N THR A 47 -14.075 -7.484 1.143 1.00 0.00 N ATOM 623 CA THR A 47 -13.626 -8.778 0.641 1.00 0.00 C ATOM 624 C THR A 47 -13.315 -8.721 -0.854 1.00 0.00 C ATOM 625 O THR A 47 -12.607 -9.579 -1.383 1.00 0.00 O ATOM 626 CB THR A 47 -14.683 -9.871 0.897 1.00 0.00 C ATOM 627 OG1 THR A 47 -15.045 -9.885 2.283 1.00 0.00 O ATOM 628 CG2 THR A 47 -14.160 -11.244 0.499 1.00 0.00 C ATOM 0 H THR A 47 -14.967 -7.511 1.638 1.00 0.00 H new ATOM 0 HA THR A 47 -12.713 -9.027 1.182 1.00 0.00 H new ATOM 0 HB THR A 47 -15.558 -9.642 0.288 1.00 0.00 H new ATOM 0 HG1 THR A 47 -15.718 -10.580 2.438 1.00 0.00 H new ATOM 0 HG21 THR A 47 -14.927 -11.995 0.691 1.00 0.00 H new ATOM 0 HG22 THR A 47 -13.909 -11.244 -0.562 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.270 -11.477 1.083 1.00 0.00 H new ATOM 636 N HIS A 48 -13.841 -7.703 -1.529 1.00 0.00 N ATOM 637 CA HIS A 48 -13.630 -7.551 -2.964 1.00 0.00 C ATOM 638 C HIS A 48 -12.232 -7.033 -3.276 1.00 0.00 C ATOM 639 O HIS A 48 -11.493 -7.665 -4.032 1.00 0.00 O ATOM 640 CB HIS A 48 -14.684 -6.619 -3.569 1.00 0.00 C ATOM 641 CG HIS A 48 -14.575 -6.470 -5.058 1.00 0.00 C ATOM 642 ND1 HIS A 48 -15.305 -7.233 -5.945 1.00 0.00 N ATOM 643 CD2 HIS A 48 -13.819 -5.638 -5.818 1.00 0.00 C ATOM 644 CE1 HIS A 48 -15.004 -6.880 -7.182 1.00 0.00 C ATOM 645 NE2 HIS A 48 -14.106 -5.913 -7.132 1.00 0.00 N ATOM 0 H HIS A 48 -14.415 -6.973 -1.106 1.00 0.00 H new ATOM 0 HA HIS A 48 -13.729 -8.539 -3.413 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -15.676 -6.998 -3.322 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -14.595 -5.636 -3.107 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -13.121 -4.897 -5.456 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -15.421 -7.309 -8.081 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -13.693 -5.446 -7.939 1.00 0.00 H new ATOM 654 N PHE A 49 -11.861 -5.889 -2.705 1.00 0.00 N ATOM 655 CA PHE A 49 -10.539 -5.340 -2.966 1.00 0.00 C ATOM 656 C PHE A 49 -9.503 -6.025 -2.086 1.00 0.00 C ATOM 657 O PHE A 49 -8.302 -5.947 -2.344 1.00 0.00 O ATOM 658 CB PHE A 49 -10.512 -3.809 -2.849 1.00 0.00 C ATOM 659 CG PHE A 49 -10.395 -3.233 -1.470 1.00 0.00 C ATOM 660 CD1 PHE A 49 -11.286 -3.575 -0.466 1.00 0.00 C ATOM 661 CD2 PHE A 49 -9.404 -2.306 -1.194 1.00 0.00 C ATOM 662 CE1 PHE A 49 -11.181 -3.005 0.789 1.00 0.00 C ATOM 663 CE2 PHE A 49 -9.300 -1.729 0.052 1.00 0.00 C ATOM 664 CZ PHE A 49 -10.186 -2.080 1.046 1.00 0.00 C ATOM 0 H PHE A 49 -12.443 -5.338 -2.074 1.00 0.00 H new ATOM 0 HA PHE A 49 -10.277 -5.551 -4.003 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -9.676 -3.439 -3.443 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -11.423 -3.419 -3.303 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -12.068 -4.292 -0.665 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -8.702 -2.031 -1.968 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -11.876 -3.282 1.568 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -8.525 -1.003 0.249 1.00 0.00 H new ATOM 0 HZ PHE A 49 -10.104 -1.633 2.026 1.00 0.00 H new ATOM 674 N GLU A 50 -9.979 -6.691 -1.039 1.00 0.00 N ATOM 675 CA GLU A 50 -9.098 -7.439 -0.153 1.00 0.00 C ATOM 676 C GLU A 50 -8.538 -8.643 -0.902 1.00 0.00 C ATOM 677 O GLU A 50 -7.374 -9.009 -0.734 1.00 0.00 O ATOM 678 CB GLU A 50 -9.849 -7.920 1.093 1.00 0.00 C ATOM 679 CG GLU A 50 -9.761 -6.969 2.275 1.00 0.00 C ATOM 680 CD GLU A 50 -10.422 -7.529 3.520 1.00 0.00 C ATOM 681 OE1 GLU A 50 -11.641 -7.319 3.692 1.00 0.00 O ATOM 682 OE2 GLU A 50 -9.720 -8.179 4.323 1.00 0.00 O ATOM 0 H GLU A 50 -10.966 -6.727 -0.785 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.288 -6.783 0.166 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -10.898 -8.069 0.837 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -9.453 -8.891 1.391 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.714 -6.755 2.488 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -10.232 -6.022 2.012 1.00 0.00 H new ATOM 689 N SER A 51 -9.384 -9.254 -1.735 1.00 0.00 N ATOM 690 CA SER A 51 -8.986 -10.413 -2.519 1.00 0.00 C ATOM 691 C SER A 51 -8.316 -9.987 -3.825 1.00 0.00 C ATOM 692 O SER A 51 -7.417 -10.668 -4.319 1.00 0.00 O ATOM 693 CB SER A 51 -10.203 -11.288 -2.819 1.00 0.00 C ATOM 694 OG SER A 51 -9.836 -12.441 -3.558 1.00 0.00 O ATOM 0 H SER A 51 -10.350 -8.960 -1.880 1.00 0.00 H new ATOM 0 HA SER A 51 -8.266 -10.987 -1.935 1.00 0.00 H new ATOM 0 HB2 SER A 51 -10.678 -11.588 -1.885 1.00 0.00 H new ATOM 0 HB3 SER A 51 -10.939 -10.712 -3.380 1.00 0.00 H new ATOM 0 HG SER A 51 -10.633 -12.984 -3.735 1.00 0.00 H new ATOM 700 N THR A 52 -8.762 -8.860 -4.382 1.00 0.00 N ATOM 701 CA THR A 52 -8.199 -8.352 -5.630 1.00 0.00 C ATOM 702 C THR A 52 -6.690 -8.171 -5.501 1.00 0.00 C ATOM 703 O THR A 52 -5.948 -8.325 -6.472 1.00 0.00 O ATOM 704 CB THR A 52 -8.854 -7.014 -6.056 1.00 0.00 C ATOM 705 OG1 THR A 52 -8.845 -6.904 -7.483 1.00 0.00 O ATOM 706 CG2 THR A 52 -8.127 -5.814 -5.458 1.00 0.00 C ATOM 0 H THR A 52 -9.508 -8.285 -3.990 1.00 0.00 H new ATOM 0 HA THR A 52 -8.410 -9.091 -6.403 1.00 0.00 H new ATOM 0 HB THR A 52 -9.878 -7.014 -5.683 1.00 0.00 H new ATOM 0 HG1 THR A 52 -9.261 -6.057 -7.748 1.00 0.00 H new ATOM 0 HG21 THR A 52 -8.616 -4.895 -5.780 1.00 0.00 H new ATOM 0 HG22 THR A 52 -8.154 -5.877 -4.370 1.00 0.00 H new ATOM 0 HG23 THR A 52 -7.091 -5.811 -5.796 1.00 0.00 H new ATOM 714 N CYS A 53 -6.247 -7.840 -4.292 1.00 0.00 N ATOM 715 CA CYS A 53 -4.830 -7.650 -4.018 1.00 0.00 C ATOM 716 C CYS A 53 -4.166 -8.988 -3.712 1.00 0.00 C ATOM 717 O CYS A 53 -3.099 -9.301 -4.240 1.00 0.00 O ATOM 718 CB CYS A 53 -4.642 -6.688 -2.841 1.00 0.00 C ATOM 719 SG CYS A 53 -5.454 -5.072 -3.061 1.00 0.00 S ATOM 0 H CYS A 53 -6.853 -7.698 -3.484 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.360 -7.220 -4.902 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.030 -7.157 -1.937 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.575 -6.528 -2.684 1.00 0.00 H new ATOM 724 N ALA A 54 -4.812 -9.776 -2.855 1.00 0.00 N ATOM 725 CA ALA A 54 -4.299 -11.086 -2.470 1.00 0.00 C ATOM 726 C ALA A 54 -4.181 -12.021 -3.671 1.00 0.00 C ATOM 727 O ALA A 54 -3.532 -13.064 -3.589 1.00 0.00 O ATOM 728 CB ALA A 54 -5.196 -11.708 -1.411 1.00 0.00 C ATOM 0 H ALA A 54 -5.697 -9.527 -2.413 1.00 0.00 H new ATOM 0 HA ALA A 54 -3.299 -10.943 -2.060 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -4.804 -12.686 -1.131 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -5.224 -11.063 -0.533 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -6.204 -11.822 -1.809 1.00 0.00 H new ATOM 734 N ALA A 55 -4.816 -11.647 -4.780 1.00 0.00 N ATOM 735 CA ALA A 55 -4.777 -12.457 -5.994 1.00 0.00 C ATOM 736 C ALA A 55 -3.343 -12.834 -6.347 1.00 0.00 C ATOM 737 O ALA A 55 -3.041 -13.999 -6.602 1.00 0.00 O ATOM 738 CB ALA A 55 -5.425 -11.714 -7.151 1.00 0.00 C ATOM 0 H ALA A 55 -5.363 -10.790 -4.862 1.00 0.00 H new ATOM 0 HA ALA A 55 -5.338 -13.373 -5.809 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -5.387 -12.333 -8.048 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -6.464 -11.494 -6.906 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -4.889 -10.782 -7.330 1.00 0.00 H new ATOM 744 N ILE A 56 -2.468 -11.836 -6.359 1.00 0.00 N ATOM 745 CA ILE A 56 -1.058 -12.059 -6.668 1.00 0.00 C ATOM 746 C ILE A 56 -0.254 -12.283 -5.391 1.00 0.00 C ATOM 747 O ILE A 56 0.934 -12.602 -5.439 1.00 0.00 O ATOM 748 CB ILE A 56 -0.455 -10.875 -7.449 1.00 0.00 C ATOM 749 CG1 ILE A 56 -0.633 -9.574 -6.658 1.00 0.00 C ATOM 750 CG2 ILE A 56 -1.100 -10.769 -8.824 1.00 0.00 C ATOM 751 CD1 ILE A 56 -0.067 -8.352 -7.353 1.00 0.00 C ATOM 0 H ILE A 56 -2.708 -10.865 -6.159 1.00 0.00 H new ATOM 0 HA ILE A 56 -1.004 -12.951 -7.292 1.00 0.00 H new ATOM 0 HB ILE A 56 0.613 -11.047 -7.586 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -1.695 -9.415 -6.472 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -0.152 -9.682 -5.686 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -0.666 -9.929 -9.366 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -0.924 -11.690 -9.380 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -2.173 -10.612 -8.712 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -0.231 -7.471 -6.732 1.00 0.00 H new ATOM 0 HD12 ILE A 56 1.002 -8.488 -7.514 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -0.565 -8.217 -8.313 1.00 0.00 H new ATOM 763 N GLY A 57 -0.916 -12.112 -4.249 1.00 0.00 N ATOM 764 CA GLY A 57 -0.262 -12.304 -2.965 1.00 0.00 C ATOM 765 C GLY A 57 -0.068 -11.002 -2.211 1.00 0.00 C ATOM 766 O GLY A 57 0.772 -10.917 -1.314 1.00 0.00 O ATOM 0 H GLY A 57 -1.898 -11.843 -4.190 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.855 -12.987 -2.357 1.00 0.00 H new ATOM 0 HA3 GLY A 57 0.707 -12.777 -3.122 1.00 0.00 H new ATOM 770 N GLN A 58 -0.847 -9.983 -2.575 1.00 0.00 N ATOM 771 CA GLN A 58 -0.754 -8.678 -1.926 1.00 0.00 C ATOM 772 C GLN A 58 -1.889 -8.483 -0.926 1.00 0.00 C ATOM 773 O GLN A 58 -2.549 -9.442 -0.524 1.00 0.00 O ATOM 774 CB GLN A 58 -0.782 -7.559 -2.976 1.00 0.00 C ATOM 775 CG GLN A 58 0.474 -7.478 -3.834 1.00 0.00 C ATOM 776 CD GLN A 58 1.574 -8.411 -3.364 1.00 0.00 C ATOM 777 OE1 GLN A 58 1.635 -9.597 -3.956 1.00 0.00 O flip ATOM 778 NE2 GLN A 58 2.365 -8.067 -2.487 1.00 0.00 N flip ATOM 0 H GLN A 58 -1.548 -10.037 -3.314 1.00 0.00 H new ATOM 0 HA GLN A 58 0.191 -8.636 -1.385 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -1.644 -7.707 -3.626 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -0.925 -6.604 -2.470 1.00 0.00 H new ATOM 0 HG2 GLN A 58 0.218 -7.718 -4.866 1.00 0.00 H new ATOM 0 HG3 GLN A 58 0.846 -6.454 -3.827 1.00 0.00 H new ATOM 0 HE21 GLN A 58 2.282 -7.145 -2.058 1.00 0.00 H new ATOM 0 HE22 GLN A 58 3.104 -8.703 -2.189 1.00 0.00 H new ATOM 787 N ARG A 59 -2.112 -7.234 -0.525 1.00 0.00 N ATOM 788 CA ARG A 59 -3.165 -6.915 0.430 1.00 0.00 C ATOM 789 C ARG A 59 -3.663 -5.490 0.234 1.00 0.00 C ATOM 790 O ARG A 59 -2.955 -4.637 -0.302 1.00 0.00 O ATOM 791 CB ARG A 59 -2.659 -7.095 1.866 1.00 0.00 C ATOM 792 CG ARG A 59 -1.626 -6.063 2.280 1.00 0.00 C ATOM 793 CD ARG A 59 -0.256 -6.368 1.694 1.00 0.00 C ATOM 794 NE ARG A 59 0.242 -7.675 2.112 1.00 0.00 N ATOM 795 CZ ARG A 59 1.199 -8.339 1.471 1.00 0.00 C ATOM 796 NH1 ARG A 59 1.752 -7.823 0.380 1.00 0.00 N ATOM 797 NH2 ARG A 59 1.602 -9.520 1.918 1.00 0.00 N ATOM 0 H ARG A 59 -1.577 -6.428 -0.848 1.00 0.00 H new ATOM 0 HA ARG A 59 -3.994 -7.601 0.256 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -3.506 -7.044 2.550 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -2.227 -8.091 1.968 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -1.949 -5.074 1.954 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -1.558 -6.033 3.367 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -0.312 -6.333 0.606 1.00 0.00 H new ATOM 0 HD3 ARG A 59 0.449 -5.596 2.002 1.00 0.00 H new ATOM 0 HE ARG A 59 -0.167 -8.103 2.943 1.00 0.00 H new ATOM 0 HH11 ARG A 59 1.443 -6.915 0.032 1.00 0.00 H new ATOM 0 HH12 ARG A 59 2.486 -8.334 -0.110 1.00 0.00 H new ATOM 0 HH21 ARG A 59 1.178 -9.920 2.755 1.00 0.00 H new ATOM 0 HH22 ARG A 59 2.336 -10.028 1.425 1.00 0.00 H new ATOM 811 N ALA A 60 -4.888 -5.246 0.677 1.00 0.00 N ATOM 812 CA ALA A 60 -5.499 -3.926 0.561 1.00 0.00 C ATOM 813 C ALA A 60 -4.842 -2.941 1.525 1.00 0.00 C ATOM 814 O ALA A 60 -4.829 -3.161 2.736 1.00 0.00 O ATOM 815 CB ALA A 60 -6.996 -4.013 0.827 1.00 0.00 C ATOM 0 H ALA A 60 -5.482 -5.946 1.122 1.00 0.00 H new ATOM 0 HA ALA A 60 -5.345 -3.563 -0.455 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -7.440 -3.021 0.737 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -7.456 -4.683 0.101 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -7.165 -4.396 1.833 1.00 0.00 H new ATOM 821 N ARG A 61 -4.299 -1.855 0.981 1.00 0.00 N ATOM 822 CA ARG A 61 -3.635 -0.839 1.793 1.00 0.00 C ATOM 823 C ARG A 61 -4.171 0.554 1.467 1.00 0.00 C ATOM 824 O ARG A 61 -5.049 0.710 0.619 1.00 0.00 O ATOM 825 CB ARG A 61 -2.124 -0.880 1.553 1.00 0.00 C ATOM 826 CG ARG A 61 -1.507 -2.250 1.785 1.00 0.00 C ATOM 827 CD ARG A 61 -1.281 -2.526 3.260 1.00 0.00 C ATOM 828 NE ARG A 61 -0.017 -1.967 3.739 1.00 0.00 N ATOM 829 CZ ARG A 61 0.481 -2.199 4.951 1.00 0.00 C ATOM 830 NH1 ARG A 61 -0.198 -2.932 5.826 1.00 0.00 N ATOM 831 NH2 ARG A 61 1.655 -1.689 5.295 1.00 0.00 N ATOM 0 H ARG A 61 -4.306 -1.656 -0.019 1.00 0.00 H new ATOM 0 HA ARG A 61 -3.841 -1.053 2.842 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -1.919 -0.567 0.529 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -1.641 -0.157 2.210 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -2.159 -3.017 1.368 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -0.557 -2.315 1.254 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -2.104 -2.105 3.837 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -1.289 -3.602 3.432 1.00 0.00 H new ATOM 0 HE ARG A 61 0.513 -1.365 3.108 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -1.106 -3.320 5.570 1.00 0.00 H new ATOM 0 HH12 ARG A 61 0.188 -3.107 6.754 1.00 0.00 H new ATOM 0 HH21 ARG A 61 2.177 -1.118 4.631 1.00 0.00 H new ATOM 0 HH22 ARG A 61 2.036 -1.867 6.224 1.00 0.00 H new ATOM 845 N CYS A 62 -3.632 1.560 2.149 1.00 0.00 N ATOM 846 CA CYS A 62 -4.038 2.946 1.937 1.00 0.00 C ATOM 847 C CYS A 62 -2.849 3.880 2.169 1.00 0.00 C ATOM 848 O CYS A 62 -2.309 3.926 3.275 1.00 0.00 O ATOM 849 CB CYS A 62 -5.184 3.318 2.882 1.00 0.00 C ATOM 850 SG CYS A 62 -6.718 2.376 2.606 1.00 0.00 S ATOM 0 H CYS A 62 -2.908 1.440 2.858 1.00 0.00 H new ATOM 0 HA CYS A 62 -4.383 3.054 0.909 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -4.856 3.163 3.910 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -5.399 4.381 2.772 1.00 0.00 H new ATOM 855 N CYS A 63 -2.443 4.627 1.140 1.00 0.00 N ATOM 856 CA CYS A 63 -1.300 5.525 1.273 1.00 0.00 C ATOM 857 C CYS A 63 -1.660 6.959 0.903 1.00 0.00 C ATOM 858 O CYS A 63 -2.737 7.230 0.369 1.00 0.00 O ATOM 859 CB CYS A 63 -0.145 5.047 0.397 1.00 0.00 C ATOM 860 SG CYS A 63 -0.140 3.253 0.083 1.00 0.00 S ATOM 0 H CYS A 63 -2.883 4.627 0.220 1.00 0.00 H new ATOM 0 HA CYS A 63 -0.997 5.511 2.320 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -0.186 5.572 -0.558 1.00 0.00 H new ATOM 0 HB3 CYS A 63 0.796 5.324 0.872 1.00 0.00 H new ATOM 865 N LYS A 64 -0.735 7.869 1.189 1.00 0.00 N ATOM 866 CA LYS A 64 -0.929 9.291 0.900 1.00 0.00 C ATOM 867 C LYS A 64 -0.185 9.685 -0.379 1.00 0.00 C ATOM 868 O LYS A 64 0.315 8.820 -1.098 1.00 0.00 O ATOM 869 CB LYS A 64 -0.447 10.136 2.092 1.00 0.00 C ATOM 870 CG LYS A 64 1.060 10.200 2.224 1.00 0.00 C ATOM 871 CD LYS A 64 1.609 8.837 2.588 1.00 0.00 C ATOM 872 CE LYS A 64 2.609 8.340 1.551 1.00 0.00 C ATOM 873 NZ LYS A 64 4.011 8.702 1.908 1.00 0.00 N ATOM 0 H LYS A 64 0.162 7.649 1.623 1.00 0.00 H new ATOM 0 HA LYS A 64 -1.991 9.479 0.744 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -0.837 11.149 1.989 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -0.866 9.725 3.010 1.00 0.00 H new ATOM 0 HG2 LYS A 64 1.501 10.540 1.287 1.00 0.00 H new ATOM 0 HG3 LYS A 64 1.335 10.927 2.988 1.00 0.00 H new ATOM 0 HD2 LYS A 64 2.091 8.887 3.564 1.00 0.00 H new ATOM 0 HD3 LYS A 64 0.788 8.125 2.674 1.00 0.00 H new ATOM 0 HE2 LYS A 64 2.527 7.257 1.458 1.00 0.00 H new ATOM 0 HE3 LYS A 64 2.362 8.763 0.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 4.624 7.869 1.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 4.343 9.463 1.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 4.045 9.026 2.896 1.00 0.00 H new ATOM 1021 N LEU A 75 2.985 4.823 -7.303 1.00 0.00 N ATOM 1022 CA LEU A 75 3.873 5.620 -6.466 1.00 0.00 C ATOM 1023 C LEU A 75 4.923 4.762 -5.766 1.00 0.00 C ATOM 1024 O LEU A 75 4.759 3.553 -5.604 1.00 0.00 O ATOM 1025 CB LEU A 75 3.065 6.388 -5.416 1.00 0.00 C ATOM 1026 CG LEU A 75 1.942 7.266 -5.971 1.00 0.00 C ATOM 1027 CD1 LEU A 75 1.086 7.808 -4.839 1.00 0.00 C ATOM 1028 CD2 LEU A 75 2.518 8.407 -6.798 1.00 0.00 C ATOM 0 HA LEU A 75 4.390 6.320 -7.123 1.00 0.00 H new ATOM 0 HB2 LEU A 75 2.632 5.671 -4.718 1.00 0.00 H new ATOM 0 HB3 LEU A 75 3.747 7.017 -4.845 1.00 0.00 H new ATOM 0 HG LEU A 75 1.312 6.656 -6.619 1.00 0.00 H new ATOM 0 HD11 LEU A 75 0.291 8.431 -5.250 1.00 0.00 H new ATOM 0 HD12 LEU A 75 0.647 6.978 -4.285 1.00 0.00 H new ATOM 0 HD13 LEU A 75 1.705 8.405 -4.169 1.00 0.00 H new ATOM 0 HD21 LEU A 75 1.706 9.022 -7.185 1.00 0.00 H new ATOM 0 HD22 LEU A 75 3.169 9.018 -6.172 1.00 0.00 H new ATOM 0 HD23 LEU A 75 3.093 7.999 -7.630 1.00 0.00 H new ATOM 1040 N ILE A 76 6.000 5.418 -5.358 1.00 0.00 N ATOM 1041 CA ILE A 76 7.095 4.775 -4.642 1.00 0.00 C ATOM 1042 C ILE A 76 7.073 5.282 -3.211 1.00 0.00 C ATOM 1043 O ILE A 76 7.517 6.398 -2.941 1.00 0.00 O ATOM 1044 CB ILE A 76 8.463 5.107 -5.278 1.00 0.00 C ATOM 1045 CG1 ILE A 76 8.486 4.694 -6.760 1.00 0.00 C ATOM 1046 CG2 ILE A 76 9.588 4.435 -4.497 1.00 0.00 C ATOM 1047 CD1 ILE A 76 8.946 3.271 -7.009 1.00 0.00 C ATOM 0 H ILE A 76 6.140 6.416 -5.515 1.00 0.00 H new ATOM 0 HA ILE A 76 6.964 3.694 -4.685 1.00 0.00 H new ATOM 0 HB ILE A 76 8.618 6.185 -5.232 1.00 0.00 H new ATOM 0 HG12 ILE A 76 7.485 4.817 -7.174 1.00 0.00 H new ATOM 0 HG13 ILE A 76 9.141 5.375 -7.304 1.00 0.00 H new ATOM 0 HG21 ILE A 76 10.546 4.678 -4.957 1.00 0.00 H new ATOM 0 HG22 ILE A 76 9.579 4.791 -3.467 1.00 0.00 H new ATOM 0 HG23 ILE A 76 9.444 3.355 -4.508 1.00 0.00 H new ATOM 0 HD11 ILE A 76 8.931 3.066 -8.079 1.00 0.00 H new ATOM 0 HD12 ILE A 76 9.960 3.145 -6.629 1.00 0.00 H new ATOM 0 HD13 ILE A 76 8.278 2.578 -6.498 1.00 0.00 H new ATOM 1059 N ILE A 77 6.560 4.476 -2.291 1.00 0.00 N ATOM 1060 CA ILE A 77 6.440 4.927 -0.912 1.00 0.00 C ATOM 1061 C ILE A 77 6.810 3.865 0.114 1.00 0.00 C ATOM 1062 O ILE A 77 6.919 2.679 -0.195 1.00 0.00 O ATOM 1063 CB ILE A 77 5.004 5.404 -0.643 1.00 0.00 C ATOM 1064 CG1 ILE A 77 4.003 4.375 -1.202 1.00 0.00 C ATOM 1065 CG2 ILE A 77 4.790 6.788 -1.251 1.00 0.00 C ATOM 1066 CD1 ILE A 77 2.778 4.984 -1.855 1.00 0.00 C ATOM 0 H ILE A 77 6.227 3.528 -2.468 1.00 0.00 H new ATOM 0 HA ILE A 77 7.153 5.743 -0.797 1.00 0.00 H new ATOM 0 HB ILE A 77 4.838 5.486 0.431 1.00 0.00 H new ATOM 0 HG12 ILE A 77 4.515 3.748 -1.932 1.00 0.00 H new ATOM 0 HG13 ILE A 77 3.681 3.722 -0.391 1.00 0.00 H new ATOM 0 HG21 ILE A 77 3.770 7.118 -1.055 1.00 0.00 H new ATOM 0 HG22 ILE A 77 5.491 7.494 -0.805 1.00 0.00 H new ATOM 0 HG23 ILE A 77 4.956 6.742 -2.327 1.00 0.00 H new ATOM 0 HD11 ILE A 77 2.127 4.189 -2.220 1.00 0.00 H new ATOM 0 HD12 ILE A 77 2.239 5.588 -1.125 1.00 0.00 H new ATOM 0 HD13 ILE A 77 3.086 5.614 -2.690 1.00 0.00 H new ATOM 1078 N ASN A 78 6.994 4.331 1.346 1.00 0.00 N ATOM 1079 CA ASN A 78 7.354 3.474 2.468 1.00 0.00 C ATOM 1080 C ASN A 78 6.184 2.584 2.870 1.00 0.00 C ATOM 1081 O ASN A 78 5.023 2.939 2.664 1.00 0.00 O ATOM 1082 CB ASN A 78 7.784 4.342 3.654 1.00 0.00 C ATOM 1083 CG ASN A 78 8.618 3.576 4.662 1.00 0.00 C ATOM 1084 OD1 ASN A 78 9.154 2.510 4.357 1.00 0.00 O ATOM 1085 ND2 ASN A 78 8.750 4.120 5.866 1.00 0.00 N ATOM 0 H ASN A 78 6.897 5.316 1.593 1.00 0.00 H new ATOM 0 HA ASN A 78 8.181 2.831 2.166 1.00 0.00 H new ATOM 0 HB2 ASN A 78 8.356 5.195 3.288 1.00 0.00 H new ATOM 0 HB3 ASN A 78 6.898 4.741 4.148 1.00 0.00 H new ATOM 0 HD21 ASN A 78 9.312 3.653 6.578 1.00 0.00 H new ATOM 0 HD22 ASN A 78 8.290 5.005 6.079 1.00 0.00 H new ATOM 1092 N ALA A 79 6.496 1.427 3.447 1.00 0.00 N ATOM 1093 CA ALA A 79 5.465 0.490 3.880 1.00 0.00 C ATOM 1094 C ALA A 79 4.623 1.088 4.998 1.00 0.00 C ATOM 1095 O ALA A 79 3.425 0.820 5.099 1.00 0.00 O ATOM 1096 CB ALA A 79 6.093 -0.823 4.329 1.00 0.00 C ATOM 0 H ALA A 79 7.451 1.117 3.625 1.00 0.00 H new ATOM 0 HA ALA A 79 4.810 0.290 3.032 1.00 0.00 H new ATOM 0 HB1 ALA A 79 5.310 -1.510 4.649 1.00 0.00 H new ATOM 0 HB2 ALA A 79 6.646 -1.264 3.500 1.00 0.00 H new ATOM 0 HB3 ALA A 79 6.773 -0.636 5.160 1.00 0.00 H new ATOM 1102 N ALA A 80 5.257 1.901 5.838 1.00 0.00 N ATOM 1103 CA ALA A 80 4.564 2.544 6.946 1.00 0.00 C ATOM 1104 C ALA A 80 3.593 3.599 6.436 1.00 0.00 C ATOM 1105 O ALA A 80 2.559 3.857 7.055 1.00 0.00 O ATOM 1106 CB ALA A 80 5.565 3.174 7.902 1.00 0.00 C ATOM 0 H ALA A 80 6.249 2.129 5.771 1.00 0.00 H new ATOM 0 HA ALA A 80 3.997 1.782 7.481 1.00 0.00 H new ATOM 0 HB1 ALA A 80 5.032 3.651 8.725 1.00 0.00 H new ATOM 0 HB2 ALA A 80 6.226 2.403 8.297 1.00 0.00 H new ATOM 0 HB3 ALA A 80 6.155 3.921 7.371 1.00 0.00 H new ATOM 1112 N ASN A 81 3.931 4.205 5.302 1.00 0.00 N ATOM 1113 CA ASN A 81 3.088 5.233 4.707 1.00 0.00 C ATOM 1114 C ASN A 81 1.745 4.648 4.294 1.00 0.00 C ATOM 1115 O ASN A 81 0.765 5.372 4.122 1.00 0.00 O ATOM 1116 CB ASN A 81 3.781 5.866 3.500 1.00 0.00 C ATOM 1117 CG ASN A 81 5.186 6.339 3.815 1.00 0.00 C ATOM 1118 OD1 ASN A 81 5.977 6.572 2.775 1.00 0.00 O flip ATOM 1119 ND2 ASN A 81 5.551 6.509 4.979 1.00 0.00 N flip ATOM 0 H ASN A 81 4.782 4.001 4.778 1.00 0.00 H new ATOM 0 HA ASN A 81 2.917 6.008 5.454 1.00 0.00 H new ATOM 0 HB2 ASN A 81 3.820 5.141 2.687 1.00 0.00 H new ATOM 0 HB3 ASN A 81 3.188 6.710 3.147 1.00 0.00 H new ATOM 0 HD21 ASN A 81 4.909 6.317 5.748 1.00 0.00 H new ATOM 0 HD22 ASN A 81 6.495 6.842 5.174 1.00 0.00 H new ATOM 1126 N CYS A 82 1.712 3.330 4.137 1.00 0.00 N ATOM 1127 CA CYS A 82 0.491 2.636 3.757 1.00 0.00 C ATOM 1128 C CYS A 82 -0.017 1.796 4.926 1.00 0.00 C ATOM 1129 O CYS A 82 0.485 0.701 5.173 1.00 0.00 O ATOM 1130 CB CYS A 82 0.748 1.735 2.547 1.00 0.00 C ATOM 1131 SG CYS A 82 1.474 2.593 1.115 1.00 0.00 S ATOM 0 H CYS A 82 2.520 2.721 4.268 1.00 0.00 H new ATOM 0 HA CYS A 82 -0.264 3.377 3.493 1.00 0.00 H new ATOM 0 HB2 CYS A 82 1.414 0.925 2.846 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -0.193 1.278 2.243 1.00 0.00 H new ATOM 1136 N GLN A 83 -1.008 2.311 5.645 1.00 0.00 N ATOM 1137 CA GLN A 83 -1.565 1.601 6.794 1.00 0.00 C ATOM 1138 C GLN A 83 -2.857 0.872 6.437 1.00 0.00 C ATOM 1139 O GLN A 83 -3.747 1.435 5.800 1.00 0.00 O ATOM 1140 CB GLN A 83 -1.824 2.579 7.948 1.00 0.00 C ATOM 1141 CG GLN A 83 -0.608 2.813 8.826 1.00 0.00 C ATOM 1142 CD GLN A 83 -0.904 3.728 9.999 1.00 0.00 C ATOM 1143 OE1 GLN A 83 -0.770 4.947 9.899 1.00 0.00 O ATOM 1144 NE2 GLN A 83 -1.310 3.142 11.120 1.00 0.00 N ATOM 0 H GLN A 83 -1.442 3.214 5.455 1.00 0.00 H new ATOM 0 HA GLN A 83 -0.833 0.856 7.104 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -2.156 3.533 7.538 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -2.638 2.196 8.563 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -0.244 1.856 9.199 1.00 0.00 H new ATOM 0 HG3 GLN A 83 0.192 3.246 8.225 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -1.407 2.127 11.159 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -1.524 3.707 11.942 1.00 0.00 H new ATOM 1153 N THR A 84 -2.941 -0.387 6.858 1.00 0.00 N ATOM 1154 CA THR A 84 -4.117 -1.211 6.603 1.00 0.00 C ATOM 1155 C THR A 84 -5.372 -0.566 7.195 1.00 0.00 C ATOM 1156 O THR A 84 -5.348 -0.092 8.331 1.00 0.00 O ATOM 1157 CB THR A 84 -3.951 -2.623 7.203 1.00 0.00 C ATOM 1158 OG1 THR A 84 -2.561 -2.958 7.290 1.00 0.00 O ATOM 1159 CG2 THR A 84 -4.669 -3.661 6.354 1.00 0.00 C ATOM 0 H THR A 84 -2.204 -0.860 7.380 1.00 0.00 H new ATOM 0 HA THR A 84 -4.224 -1.292 5.521 1.00 0.00 H new ATOM 0 HB THR A 84 -4.391 -2.622 8.200 1.00 0.00 H new ATOM 0 HG1 THR A 84 -2.464 -3.855 7.673 1.00 0.00 H new ATOM 0 HG21 THR A 84 -4.537 -4.648 6.797 1.00 0.00 H new ATOM 0 HG22 THR A 84 -5.732 -3.422 6.309 1.00 0.00 H new ATOM 0 HG23 THR A 84 -4.253 -3.658 5.346 1.00 0.00 H new ATOM 1167 N PRO A 85 -6.490 -0.541 6.441 1.00 0.00 N ATOM 1168 CA PRO A 85 -7.741 0.059 6.917 1.00 0.00 C ATOM 1169 C PRO A 85 -8.301 -0.667 8.138 1.00 0.00 C ATOM 1170 O PRO A 85 -8.235 -1.893 8.228 1.00 0.00 O ATOM 1171 CB PRO A 85 -8.697 -0.074 5.728 1.00 0.00 C ATOM 1172 CG PRO A 85 -8.107 -1.128 4.854 1.00 0.00 C ATOM 1173 CD PRO A 85 -6.623 -1.092 5.078 1.00 0.00 C ATOM 0 HA PRO A 85 -7.594 1.091 7.237 1.00 0.00 H new ATOM 0 HB2 PRO A 85 -9.697 -0.354 6.059 1.00 0.00 H new ATOM 0 HB3 PRO A 85 -8.791 0.871 5.193 1.00 0.00 H new ATOM 0 HG2 PRO A 85 -8.512 -2.109 5.103 1.00 0.00 H new ATOM 0 HG3 PRO A 85 -8.345 -0.941 3.807 1.00 0.00 H new ATOM 0 HD2 PRO A 85 -6.182 -2.086 5.003 1.00 0.00 H new ATOM 0 HD3 PRO A 85 -6.122 -0.464 4.341 1.00 0.00 H new ATOM 1181 N ALA A 86 -8.856 0.100 9.078 1.00 0.00 N ATOM 1182 CA ALA A 86 -9.424 -0.467 10.295 1.00 0.00 C ATOM 1183 C ALA A 86 -10.685 -1.273 9.994 1.00 0.00 C ATOM 1184 O ALA A 86 -11.594 -0.788 9.320 1.00 0.00 O ATOM 1185 CB ALA A 86 -9.734 0.638 11.293 1.00 0.00 C ATOM 0 H ALA A 86 -8.923 1.116 9.017 1.00 0.00 H new ATOM 0 HA ALA A 86 -8.687 -1.143 10.728 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -10.158 0.203 12.198 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -8.817 1.171 11.542 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -10.450 1.333 10.855 1.00 0.00 H new ATOM 1191 N GLY A 87 -10.731 -2.503 10.496 1.00 0.00 N ATOM 1192 CA GLY A 87 -11.887 -3.355 10.273 1.00 0.00 C ATOM 1193 C GLY A 87 -11.716 -4.268 9.074 1.00 0.00 C ATOM 1194 O GLY A 87 -12.472 -5.226 8.906 1.00 0.00 O ATOM 0 H GLY A 87 -9.989 -2.926 11.053 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -12.065 -3.959 11.163 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -12.770 -2.733 10.128 1.00 0.00 H new ATOM 1198 N LEU A 88 -10.723 -3.971 8.238 1.00 0.00 N ATOM 1199 CA LEU A 88 -10.452 -4.770 7.048 1.00 0.00 C ATOM 1200 C LEU A 88 -10.253 -6.240 7.408 1.00 0.00 C ATOM 1201 O LEU A 88 -11.231 -7.011 7.302 1.00 0.00 O ATOM 1202 CB LEU A 88 -9.208 -4.236 6.334 1.00 0.00 C ATOM 1203 CG LEU A 88 -8.926 -4.850 4.963 1.00 0.00 C ATOM 1204 CD1 LEU A 88 -9.732 -4.147 3.885 1.00 0.00 C ATOM 1205 CD2 LEU A 88 -7.440 -4.791 4.645 1.00 0.00 C ATOM 1206 OXT LEU A 88 -9.123 -6.608 7.790 1.00 0.00 O ATOM 0 H LEU A 88 -10.092 -3.180 8.365 1.00 0.00 H new ATOM 0 HA LEU A 88 -11.313 -4.695 6.383 1.00 0.00 H new ATOM 0 HB2 LEU A 88 -9.312 -3.157 6.216 1.00 0.00 H new ATOM 0 HB3 LEU A 88 -8.342 -4.404 6.974 1.00 0.00 H new ATOM 0 HG LEU A 88 -9.229 -5.897 4.989 1.00 0.00 H new ATOM 0 HD11 LEU A 88 -9.517 -4.599 2.917 1.00 0.00 H new ATOM 0 HD12 LEU A 88 -10.795 -4.246 4.103 1.00 0.00 H new ATOM 0 HD13 LEU A 88 -9.463 -3.091 3.860 1.00 0.00 H new ATOM 0 HD21 LEU A 88 -7.260 -5.233 3.665 1.00 0.00 H new ATOM 0 HD22 LEU A 88 -7.110 -3.752 4.641 1.00 0.00 H new ATOM 0 HD23 LEU A 88 -6.884 -5.346 5.401 1.00 0.00 H new