USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 465 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 28 LYS NZ :NH3+ -151:sc= -4.9! (180deg=-3.77) USER MOD Set 1.2: A 66 GLN : amide:sc= -5.56! C(o=-14!,f=-22!) USER MOD Set 1.3: A 69 CYS SG : rot 63:sc= -3.46 USER MOD Set 2.1: A 37 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 38 GLN : amide:sc= -1.49! C(o=-1.5!,f=-2.2!) USER MOD Single : A 19 SER OG : rot 180:sc= 0.0825 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot -61:sc= -1.31 USER MOD Single : A 29 GLN : amide:sc= -14.8! C(o=-15!,f=-16!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= -0.107 USER MOD Single : A 44 THR OG1 : rot 72:sc= 0.958 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 161:sc= -0.0422 (180deg=-0.355) USER MOD Single : A 56 ASN : amide:sc= -0.607 K(o=-0.61,f=-2.8!) USER MOD Single : A 60 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.165) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 THR OG1 : rot 103:sc= -0.112 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 184 N ALA A 18 -5.041 16.043 -4.000 1.00 0.00 N ATOM 185 CA ALA A 18 -5.456 16.792 -2.818 1.00 0.00 C ATOM 186 C ALA A 18 -4.254 17.343 -2.058 1.00 0.00 C ATOM 187 O ALA A 18 -3.386 16.583 -1.629 1.00 0.00 O ATOM 188 CB ALA A 18 -6.301 15.913 -1.909 1.00 0.00 C ATOM 0 HA ALA A 18 -6.056 17.639 -3.150 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.604 16.483 -1.031 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.187 15.578 -2.448 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.718 15.047 -1.596 1.00 0.00 H new ATOM 194 N SER A 19 -4.197 18.663 -1.894 1.00 0.00 N ATOM 195 CA SER A 19 -3.088 19.293 -1.181 1.00 0.00 C ATOM 196 C SER A 19 -2.853 18.604 0.161 1.00 0.00 C ATOM 197 O SER A 19 -1.718 18.450 0.602 1.00 0.00 O ATOM 198 CB SER A 19 -3.368 20.781 -0.962 1.00 0.00 C ATOM 199 OG SER A 19 -4.234 21.290 -1.963 1.00 0.00 O ATOM 0 H SER A 19 -4.901 19.314 -2.243 1.00 0.00 H new ATOM 0 HA SER A 19 -2.190 19.190 -1.790 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.816 20.929 0.021 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.430 21.336 -0.972 1.00 0.00 H new ATOM 0 HG SER A 19 -4.399 22.242 -1.800 1.00 0.00 H new ATOM 205 N HIS A 20 -3.941 18.170 0.786 1.00 0.00 N ATOM 206 CA HIS A 20 -3.877 17.467 2.066 1.00 0.00 C ATOM 207 C HIS A 20 -3.024 16.201 1.955 1.00 0.00 C ATOM 208 O HIS A 20 -2.532 15.681 2.957 1.00 0.00 O ATOM 209 CB HIS A 20 -5.282 17.111 2.549 1.00 0.00 C ATOM 210 CG HIS A 20 -5.429 17.153 4.039 1.00 0.00 C ATOM 211 ND1 HIS A 20 -5.477 18.329 4.758 1.00 0.00 N ATOM 212 CD2 HIS A 20 -5.540 16.154 4.948 1.00 0.00 C ATOM 213 CE1 HIS A 20 -5.612 18.051 6.043 1.00 0.00 C ATOM 214 NE2 HIS A 20 -5.653 16.740 6.184 1.00 0.00 N ATOM 0 H HIS A 20 -4.887 18.293 0.425 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.410 18.133 2.792 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -5.997 17.801 2.101 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -5.538 16.112 2.194 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -5.540 15.094 4.739 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.678 18.774 6.842 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -5.753 16.242 7.069 1.00 0.00 H new ATOM 223 N ILE A 21 -2.830 15.736 0.725 1.00 0.00 N ATOM 224 CA ILE A 21 -2.007 14.561 0.467 1.00 0.00 C ATOM 225 C ILE A 21 -0.535 14.957 0.356 1.00 0.00 C ATOM 226 O ILE A 21 0.341 14.337 0.958 1.00 0.00 O ATOM 227 CB ILE A 21 -2.439 13.838 -0.825 1.00 0.00 C ATOM 228 CG1 ILE A 21 -3.915 13.446 -0.743 1.00 0.00 C ATOM 229 CG2 ILE A 21 -1.573 12.608 -1.065 1.00 0.00 C ATOM 230 CD1 ILE A 21 -4.538 13.145 -2.089 1.00 0.00 C ATOM 0 H ILE A 21 -3.234 16.157 -0.112 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.142 13.879 1.306 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.306 14.519 -1.665 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.014 12.570 -0.102 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.471 14.254 -0.267 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.893 12.111 -1.981 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.530 12.910 -1.161 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.676 11.921 -0.225 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.585 12.875 -1.953 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -4.471 14.027 -2.726 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.007 12.317 -2.558 1.00 0.00 H new ATOM 242 N LEU A 22 -0.284 16.005 -0.426 1.00 0.00 N ATOM 243 CA LEU A 22 1.070 16.510 -0.640 1.00 0.00 C ATOM 244 C LEU A 22 1.584 17.263 0.588 1.00 0.00 C ATOM 245 O LEU A 22 2.770 17.209 0.909 1.00 0.00 O ATOM 246 CB LEU A 22 1.114 17.411 -1.879 1.00 0.00 C ATOM 247 CG LEU A 22 0.718 18.874 -1.648 1.00 0.00 C ATOM 248 CD1 LEU A 22 1.940 19.707 -1.296 1.00 0.00 C ATOM 249 CD2 LEU A 22 0.026 19.438 -2.880 1.00 0.00 C ATOM 0 H LEU A 22 -1.007 16.524 -0.925 1.00 0.00 H new ATOM 0 HA LEU A 22 1.725 15.654 -0.804 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.124 17.387 -2.288 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.453 16.990 -2.636 1.00 0.00 H new ATOM 0 HG LEU A 22 0.021 18.915 -0.811 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.640 20.743 -1.135 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.397 19.316 -0.387 1.00 0.00 H new ATOM 0 HD13 LEU A 22 2.660 19.660 -2.113 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.249 20.477 -2.699 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.702 19.384 -3.734 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.872 18.857 -3.091 1.00 0.00 H new ATOM 261 N THR A 23 0.684 17.965 1.268 1.00 0.00 N ATOM 262 CA THR A 23 1.043 18.726 2.456 1.00 0.00 C ATOM 263 C THR A 23 1.516 17.799 3.565 1.00 0.00 C ATOM 264 O THR A 23 2.490 18.087 4.261 1.00 0.00 O ATOM 265 CB THR A 23 -0.157 19.543 2.933 1.00 0.00 C ATOM 266 OG1 THR A 23 -1.323 18.742 2.974 1.00 0.00 O ATOM 267 CG2 THR A 23 -0.451 20.745 2.062 1.00 0.00 C ATOM 0 H THR A 23 -0.302 18.022 1.015 1.00 0.00 H new ATOM 0 HA THR A 23 1.859 19.402 2.201 1.00 0.00 H new ATOM 0 HB THR A 23 0.113 19.898 3.928 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.520 18.405 2.075 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.315 21.279 2.458 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.414 21.409 2.054 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.664 20.414 1.045 1.00 0.00 H new ATOM 275 N ALA A 24 0.828 16.673 3.711 1.00 0.00 N ATOM 276 CA ALA A 24 1.163 15.693 4.693 1.00 0.00 C ATOM 277 C ALA A 24 2.394 14.969 4.246 1.00 0.00 C ATOM 278 O ALA A 24 3.202 14.588 5.064 1.00 0.00 O ATOM 279 CB ALA A 24 0.010 14.723 4.903 1.00 0.00 C ATOM 0 H ALA A 24 0.019 16.429 3.139 1.00 0.00 H new ATOM 0 HA ALA A 24 1.354 16.182 5.648 1.00 0.00 H new ATOM 0 HB1 ALA A 24 0.288 13.985 5.656 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.870 15.271 5.240 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.215 14.217 3.964 1.00 0.00 H new ATOM 285 N LEU A 25 2.566 14.826 2.926 1.00 0.00 N ATOM 286 CA LEU A 25 3.749 14.170 2.400 1.00 0.00 C ATOM 287 C LEU A 25 4.976 14.812 3.013 1.00 0.00 C ATOM 288 O LEU A 25 5.977 14.142 3.258 1.00 0.00 O ATOM 289 CB LEU A 25 3.794 14.233 0.875 1.00 0.00 C ATOM 290 CG LEU A 25 3.154 13.042 0.159 1.00 0.00 C ATOM 291 CD1 LEU A 25 2.771 13.420 -1.263 1.00 0.00 C ATOM 292 CD2 LEU A 25 4.097 11.847 0.157 1.00 0.00 C ATOM 0 H LEU A 25 1.907 15.153 2.220 1.00 0.00 H new ATOM 0 HA LEU A 25 3.721 13.114 2.667 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.294 15.145 0.549 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.835 14.310 0.560 1.00 0.00 H new ATOM 0 HG LEU A 25 2.249 12.763 0.699 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.317 12.561 -1.758 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.059 14.245 -1.241 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.662 13.725 -1.811 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.623 11.011 -0.357 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.020 12.113 -0.358 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.324 11.561 1.184 1.00 0.00 H new ATOM 304 N ARG A 26 4.861 16.102 3.338 1.00 0.00 N ATOM 305 CA ARG A 26 5.930 16.809 4.003 1.00 0.00 C ATOM 306 C ARG A 26 6.384 15.950 5.187 1.00 0.00 C ATOM 307 O ARG A 26 7.567 15.852 5.504 1.00 0.00 O ATOM 308 CB ARG A 26 5.437 18.169 4.507 1.00 0.00 C ATOM 309 CG ARG A 26 6.526 19.010 5.152 1.00 0.00 C ATOM 310 CD ARG A 26 6.364 20.483 4.807 1.00 0.00 C ATOM 311 NE ARG A 26 7.263 20.894 3.731 1.00 0.00 N ATOM 312 CZ ARG A 26 7.582 22.161 3.474 1.00 0.00 C ATOM 313 NH1 ARG A 26 7.075 23.142 4.210 1.00 0.00 N ATOM 314 NH2 ARG A 26 8.406 22.450 2.475 1.00 0.00 N ATOM 0 H ARG A 26 4.034 16.668 3.147 1.00 0.00 H new ATOM 0 HA ARG A 26 6.755 16.984 3.312 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.008 18.723 3.672 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.636 18.011 5.229 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.494 18.882 6.234 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.503 18.661 4.818 1.00 0.00 H new ATOM 0 HD2 ARG A 26 5.333 20.675 4.511 1.00 0.00 H new ATOM 0 HD3 ARG A 26 6.559 21.087 5.693 1.00 0.00 H new ATOM 0 HE ARG A 26 7.670 20.168 3.142 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.438 22.927 4.977 1.00 0.00 H new ATOM 0 HH12 ARG A 26 7.323 24.111 4.009 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.796 21.701 1.903 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.649 23.421 2.279 1.00 0.00 H new ATOM 328 N GLU A 27 5.383 15.318 5.817 1.00 0.00 N ATOM 329 CA GLU A 27 5.549 14.415 6.955 1.00 0.00 C ATOM 330 C GLU A 27 4.517 13.270 6.855 1.00 0.00 C ATOM 331 O GLU A 27 4.126 12.684 7.864 1.00 0.00 O ATOM 332 CB GLU A 27 5.371 15.173 8.272 1.00 0.00 C ATOM 333 CG GLU A 27 5.688 14.338 9.503 1.00 0.00 C ATOM 334 CD GLU A 27 4.489 14.163 10.414 1.00 0.00 C ATOM 335 OE1 GLU A 27 4.251 15.051 11.260 1.00 0.00 O ATOM 336 OE2 GLU A 27 3.790 13.136 10.283 1.00 0.00 O ATOM 0 H GLU A 27 4.408 15.427 5.537 1.00 0.00 H new ATOM 0 HA GLU A 27 6.556 13.998 6.935 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.014 16.053 8.265 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.343 15.530 8.340 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.048 13.358 9.190 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.497 14.811 10.060 1.00 0.00 H new ATOM 343 N LYS A 28 4.016 13.041 5.630 1.00 0.00 N ATOM 344 CA LYS A 28 2.948 12.074 5.329 1.00 0.00 C ATOM 345 C LYS A 28 2.719 10.983 6.361 1.00 0.00 C ATOM 346 O LYS A 28 3.640 10.418 6.949 1.00 0.00 O ATOM 347 CB LYS A 28 3.247 11.376 3.999 1.00 0.00 C ATOM 348 CG LYS A 28 4.734 11.134 3.759 1.00 0.00 C ATOM 349 CD LYS A 28 4.973 9.953 2.827 1.00 0.00 C ATOM 350 CE LYS A 28 6.010 10.281 1.761 1.00 0.00 C ATOM 351 NZ LYS A 28 7.301 9.586 2.003 1.00 0.00 N ATOM 0 H LYS A 28 4.350 13.535 4.802 1.00 0.00 H new ATOM 0 HA LYS A 28 2.043 12.681 5.311 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.723 10.421 3.973 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.849 11.980 3.183 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.184 12.030 3.332 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.231 10.951 4.712 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.306 9.093 3.407 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.035 9.671 2.349 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.624 9.998 0.782 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.177 11.358 1.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.080 10.155 1.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.441 9.460 3.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.287 8.656 1.538 1.00 0.00 H new ATOM 365 N GLN A 29 1.429 10.680 6.491 1.00 0.00 N ATOM 366 CA GLN A 29 0.916 9.634 7.354 1.00 0.00 C ATOM 367 C GLN A 29 1.496 8.298 6.899 1.00 0.00 C ATOM 368 O GLN A 29 2.597 8.268 6.364 1.00 0.00 O ATOM 369 CB GLN A 29 -0.619 9.629 7.324 1.00 0.00 C ATOM 370 CG GLN A 29 -1.210 9.603 5.922 1.00 0.00 C ATOM 371 CD GLN A 29 -0.850 8.345 5.161 1.00 0.00 C ATOM 372 OE1 GLN A 29 -1.508 7.318 5.302 1.00 0.00 O ATOM 373 NE2 GLN A 29 0.208 8.416 4.360 1.00 0.00 N ATOM 0 H GLN A 29 0.696 11.173 5.981 1.00 0.00 H new ATOM 0 HA GLN A 29 1.217 9.812 8.386 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -0.980 8.761 7.876 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -0.985 10.513 7.845 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -2.295 9.685 5.988 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -0.857 10.472 5.367 1.00 0.00 H new ATOM 0 HE21 GLN A 29 0.725 9.291 4.274 1.00 0.00 H new ATOM 0 HE22 GLN A 29 0.503 7.595 3.831 1.00 0.00 H new ATOM 382 N ALA A 30 0.782 7.201 7.136 1.00 0.00 N ATOM 383 CA ALA A 30 1.271 5.883 6.747 1.00 0.00 C ATOM 384 C ALA A 30 0.845 5.460 5.332 1.00 0.00 C ATOM 385 O ALA A 30 -0.117 4.707 5.177 1.00 0.00 O ATOM 386 CB ALA A 30 0.802 4.832 7.738 1.00 0.00 C ATOM 0 H ALA A 30 -0.130 7.198 7.592 1.00 0.00 H new ATOM 0 HA ALA A 30 2.358 5.958 6.749 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.175 3.854 7.434 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.182 5.073 8.731 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.288 4.814 7.761 1.00 0.00 H new ATOM 392 N PRO A 31 1.589 5.867 4.280 1.00 0.00 N ATOM 393 CA PRO A 31 1.322 5.458 2.899 1.00 0.00 C ATOM 394 C PRO A 31 1.822 4.030 2.706 1.00 0.00 C ATOM 395 O PRO A 31 2.243 3.639 1.621 1.00 0.00 O ATOM 396 CB PRO A 31 2.121 6.450 2.035 1.00 0.00 C ATOM 397 CG PRO A 31 2.756 7.401 2.995 1.00 0.00 C ATOM 398 CD PRO A 31 2.798 6.700 4.322 1.00 0.00 C ATOM 0 HA PRO A 31 0.264 5.471 2.637 1.00 0.00 H new ATOM 0 HB2 PRO A 31 2.874 5.933 1.440 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.469 6.975 1.337 1.00 0.00 H new ATOM 0 HG2 PRO A 31 3.760 7.672 2.667 1.00 0.00 H new ATOM 0 HG3 PRO A 31 2.183 8.326 3.062 1.00 0.00 H new ATOM 0 HD2 PRO A 31 3.701 6.100 4.435 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.777 7.404 5.154 1.00 0.00 H new ATOM 406 N GLU A 32 1.695 3.241 3.772 1.00 0.00 N ATOM 407 CA GLU A 32 2.054 1.837 3.745 1.00 0.00 C ATOM 408 C GLU A 32 0.795 0.983 3.741 1.00 0.00 C ATOM 409 O GLU A 32 0.450 0.348 2.743 1.00 0.00 O ATOM 410 CB GLU A 32 2.951 1.481 4.938 1.00 0.00 C ATOM 411 CG GLU A 32 3.868 2.613 5.384 1.00 0.00 C ATOM 412 CD GLU A 32 3.498 3.168 6.745 1.00 0.00 C ATOM 413 OE1 GLU A 32 2.827 2.451 7.518 1.00 0.00 O ATOM 414 OE2 GLU A 32 3.880 4.319 7.042 1.00 0.00 O ATOM 0 H GLU A 32 1.341 3.563 4.673 1.00 0.00 H new ATOM 0 HA GLU A 32 2.617 1.636 2.834 1.00 0.00 H new ATOM 0 HB2 GLU A 32 2.321 1.185 5.777 1.00 0.00 H new ATOM 0 HB3 GLU A 32 3.560 0.616 4.676 1.00 0.00 H new ATOM 0 HG2 GLU A 32 4.896 2.252 5.411 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.831 3.416 4.647 1.00 0.00 H new ATOM 421 N LEU A 33 0.101 1.000 4.877 1.00 0.00 N ATOM 422 CA LEU A 33 -1.143 0.257 5.043 1.00 0.00 C ATOM 423 C LEU A 33 -2.309 1.199 5.338 1.00 0.00 C ATOM 424 O LEU A 33 -3.470 0.791 5.292 1.00 0.00 O ATOM 425 CB LEU A 33 -1.005 -0.800 6.153 1.00 0.00 C ATOM 426 CG LEU A 33 -1.089 -0.291 7.602 1.00 0.00 C ATOM 427 CD1 LEU A 33 -0.184 0.910 7.817 1.00 0.00 C ATOM 428 CD2 LEU A 33 -2.526 0.044 7.977 1.00 0.00 C ATOM 0 H LEU A 33 0.384 1.527 5.703 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.353 -0.257 4.105 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.784 -1.549 6.009 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.048 -1.306 6.025 1.00 0.00 H new ATOM 0 HG LEU A 33 -0.743 -1.092 8.255 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.266 1.247 8.851 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.848 0.630 7.607 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.485 1.716 7.148 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -2.560 0.402 9.006 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -2.905 0.819 7.311 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -3.144 -0.849 7.883 1.00 0.00 H new ATOM 440 N SER A 34 -1.998 2.458 5.643 1.00 0.00 N ATOM 441 CA SER A 34 -3.027 3.441 5.944 1.00 0.00 C ATOM 442 C SER A 34 -3.730 3.892 4.671 1.00 0.00 C ATOM 443 O SER A 34 -4.944 4.091 4.662 1.00 0.00 O ATOM 444 CB SER A 34 -2.421 4.642 6.668 1.00 0.00 C ATOM 445 OG SER A 34 -3.375 5.260 7.517 1.00 0.00 O ATOM 0 H SER A 34 -1.044 2.816 5.687 1.00 0.00 H new ATOM 0 HA SER A 34 -3.764 2.974 6.597 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.561 4.321 7.255 1.00 0.00 H new ATOM 0 HB3 SER A 34 -2.057 5.365 5.938 1.00 0.00 H new ATOM 0 HG SER A 34 -2.963 6.025 7.970 1.00 0.00 H new ATOM 451 N LEU A 35 -2.965 4.051 3.593 1.00 0.00 N ATOM 452 CA LEU A 35 -3.537 4.474 2.328 1.00 0.00 C ATOM 453 C LEU A 35 -4.431 3.387 1.746 1.00 0.00 C ATOM 454 O LEU A 35 -4.393 2.237 2.186 1.00 0.00 O ATOM 455 CB LEU A 35 -2.419 4.833 1.357 1.00 0.00 C ATOM 456 CG LEU A 35 -2.050 6.312 1.339 1.00 0.00 C ATOM 457 CD1 LEU A 35 -1.828 6.829 2.748 1.00 0.00 C ATOM 458 CD2 LEU A 35 -0.818 6.553 0.482 1.00 0.00 C ATOM 0 H LEU A 35 -1.957 3.894 3.575 1.00 0.00 H new ATOM 0 HA LEU A 35 -4.156 5.355 2.497 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.532 4.253 1.613 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -2.717 4.533 0.352 1.00 0.00 H new ATOM 0 HG LEU A 35 -2.883 6.861 0.900 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.566 7.886 2.711 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -2.741 6.702 3.330 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.018 6.271 3.217 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -0.575 7.616 0.485 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.022 5.987 0.885 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -1.016 6.229 -0.540 1.00 0.00 H new ATOM 470 N SER A 36 -5.239 3.754 0.756 1.00 0.00 N ATOM 471 CA SER A 36 -6.138 2.824 0.117 1.00 0.00 C ATOM 472 C SER A 36 -5.631 2.483 -1.277 1.00 0.00 C ATOM 473 O SER A 36 -4.451 2.653 -1.583 1.00 0.00 O ATOM 474 CB SER A 36 -7.548 3.420 0.044 1.00 0.00 C ATOM 475 OG SER A 36 -7.687 4.269 -1.083 1.00 0.00 O ATOM 0 H SER A 36 -5.282 4.702 0.382 1.00 0.00 H new ATOM 0 HA SER A 36 -6.179 1.908 0.706 1.00 0.00 H new ATOM 0 HB2 SER A 36 -8.283 2.617 -0.009 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.756 3.982 0.954 1.00 0.00 H new ATOM 0 HG SER A 36 -8.596 4.635 -1.107 1.00 0.00 H new ATOM 481 N SER A 37 -6.529 1.992 -2.105 1.00 0.00 N ATOM 482 CA SER A 37 -6.190 1.606 -3.469 1.00 0.00 C ATOM 483 C SER A 37 -5.673 2.793 -4.278 1.00 0.00 C ATOM 484 O SER A 37 -4.577 2.742 -4.830 1.00 0.00 O ATOM 485 CB SER A 37 -7.411 0.999 -4.162 1.00 0.00 C ATOM 486 OG SER A 37 -7.031 0.261 -5.310 1.00 0.00 O ATOM 0 H SER A 37 -7.508 1.848 -1.860 1.00 0.00 H new ATOM 0 HA SER A 37 -5.394 0.864 -3.415 1.00 0.00 H new ATOM 0 HB2 SER A 37 -7.942 0.348 -3.467 1.00 0.00 H new ATOM 0 HB3 SER A 37 -8.102 1.792 -4.448 1.00 0.00 H new ATOM 0 HG SER A 37 -7.829 -0.118 -5.734 1.00 0.00 H new ATOM 492 N GLN A 38 -6.468 3.857 -4.358 1.00 0.00 N ATOM 493 CA GLN A 38 -6.083 5.045 -5.117 1.00 0.00 C ATOM 494 C GLN A 38 -5.070 5.906 -4.371 1.00 0.00 C ATOM 495 O GLN A 38 -4.241 6.572 -4.986 1.00 0.00 O ATOM 496 CB GLN A 38 -7.305 5.896 -5.438 1.00 0.00 C ATOM 497 CG GLN A 38 -8.221 5.284 -6.484 1.00 0.00 C ATOM 498 CD GLN A 38 -8.728 3.914 -6.080 1.00 0.00 C ATOM 499 OE1 GLN A 38 -9.443 3.771 -5.088 1.00 0.00 O ATOM 500 NE2 GLN A 38 -8.359 2.897 -6.850 1.00 0.00 N ATOM 0 H GLN A 38 -7.381 3.922 -3.908 1.00 0.00 H new ATOM 0 HA GLN A 38 -5.621 4.687 -6.037 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -7.873 6.059 -4.522 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -6.974 6.874 -5.786 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -9.070 5.947 -6.652 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.686 5.205 -7.430 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -7.765 3.062 -7.663 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -8.669 1.951 -6.629 1.00 0.00 H new ATOM 509 N ASP A 39 -5.149 5.909 -3.047 1.00 0.00 N ATOM 510 CA ASP A 39 -4.245 6.721 -2.240 1.00 0.00 C ATOM 511 C ASP A 39 -2.821 6.177 -2.277 1.00 0.00 C ATOM 512 O ASP A 39 -1.879 6.904 -2.592 1.00 0.00 O ATOM 513 CB ASP A 39 -4.744 6.787 -0.798 1.00 0.00 C ATOM 514 CG ASP A 39 -4.643 8.182 -0.209 1.00 0.00 C ATOM 515 OD1 ASP A 39 -4.626 9.156 -0.991 1.00 0.00 O ATOM 516 OD2 ASP A 39 -4.583 8.298 1.032 1.00 0.00 O ATOM 0 H ASP A 39 -5.824 5.363 -2.511 1.00 0.00 H new ATOM 0 HA ASP A 39 -4.230 7.725 -2.663 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -5.782 6.455 -0.761 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -4.166 6.095 -0.185 1.00 0.00 H new ATOM 521 N LEU A 40 -2.667 4.900 -1.952 1.00 0.00 N ATOM 522 CA LEU A 40 -1.350 4.271 -1.946 1.00 0.00 C ATOM 523 C LEU A 40 -0.805 4.141 -3.369 1.00 0.00 C ATOM 524 O LEU A 40 0.400 4.272 -3.597 1.00 0.00 O ATOM 525 CB LEU A 40 -1.416 2.900 -1.264 1.00 0.00 C ATOM 526 CG LEU A 40 -0.309 2.623 -0.236 1.00 0.00 C ATOM 527 CD1 LEU A 40 -0.414 1.199 0.286 1.00 0.00 C ATOM 528 CD2 LEU A 40 1.061 2.866 -0.853 1.00 0.00 C ATOM 0 H LEU A 40 -3.434 4.280 -1.690 1.00 0.00 H new ATOM 0 HA LEU A 40 -0.668 4.906 -1.380 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.382 2.806 -0.767 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.376 2.128 -2.033 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.435 3.307 0.603 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.378 1.019 1.013 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.384 1.057 0.762 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.311 0.499 -0.543 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.835 2.665 -0.112 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.197 2.204 -1.708 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.133 3.903 -1.181 1.00 0.00 H new ATOM 540 N GLU A 41 -1.694 3.889 -4.331 1.00 0.00 N ATOM 541 CA GLU A 41 -1.282 3.749 -5.725 1.00 0.00 C ATOM 542 C GLU A 41 -0.948 5.106 -6.344 1.00 0.00 C ATOM 543 O GLU A 41 0.119 5.273 -6.935 1.00 0.00 O ATOM 544 CB GLU A 41 -2.360 3.031 -6.549 1.00 0.00 C ATOM 545 CG GLU A 41 -3.489 3.936 -7.016 1.00 0.00 C ATOM 546 CD GLU A 41 -4.618 3.167 -7.675 1.00 0.00 C ATOM 547 OE1 GLU A 41 -4.765 1.962 -7.383 1.00 0.00 O ATOM 548 OE2 GLU A 41 -5.354 3.772 -8.483 1.00 0.00 O ATOM 0 H GLU A 41 -2.695 3.779 -4.171 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.378 3.140 -5.740 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -1.891 2.573 -7.420 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -2.780 2.222 -5.951 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -3.881 4.491 -6.164 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -3.095 4.669 -7.719 1.00 0.00 H new ATOM 555 N LEU A 42 -1.850 6.085 -6.208 1.00 0.00 N ATOM 556 CA LEU A 42 -1.607 7.416 -6.763 1.00 0.00 C ATOM 557 C LEU A 42 -0.264 7.940 -6.278 1.00 0.00 C ATOM 558 O LEU A 42 0.484 8.564 -7.030 1.00 0.00 O ATOM 559 CB LEU A 42 -2.720 8.388 -6.366 1.00 0.00 C ATOM 560 CG LEU A 42 -4.032 8.221 -7.133 1.00 0.00 C ATOM 561 CD1 LEU A 42 -5.153 8.988 -6.447 1.00 0.00 C ATOM 562 CD2 LEU A 42 -3.870 8.689 -8.572 1.00 0.00 C ATOM 0 H LEU A 42 -2.742 5.981 -5.725 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.595 7.337 -7.850 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -2.922 8.269 -5.301 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.360 9.407 -6.510 1.00 0.00 H new ATOM 0 HG LEU A 42 -4.294 7.163 -7.141 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.079 8.857 -7.007 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.286 8.610 -5.433 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -4.899 10.047 -6.408 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.813 8.563 -9.104 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -3.585 9.741 -8.583 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -3.096 8.098 -9.062 1.00 0.00 H new ATOM 574 N VAL A 43 0.044 7.645 -5.022 1.00 0.00 N ATOM 575 CA VAL A 43 1.315 8.048 -4.434 1.00 0.00 C ATOM 576 C VAL A 43 2.453 7.275 -5.095 1.00 0.00 C ATOM 577 O VAL A 43 3.544 7.805 -5.308 1.00 0.00 O ATOM 578 CB VAL A 43 1.339 7.806 -2.910 1.00 0.00 C ATOM 579 CG1 VAL A 43 2.698 8.162 -2.325 1.00 0.00 C ATOM 580 CG2 VAL A 43 0.238 8.604 -2.229 1.00 0.00 C ATOM 0 H VAL A 43 -0.568 7.128 -4.391 1.00 0.00 H new ATOM 0 HA VAL A 43 1.441 9.117 -4.606 1.00 0.00 H new ATOM 0 HB VAL A 43 1.161 6.746 -2.730 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.690 7.983 -1.250 1.00 0.00 H new ATOM 0 HG12 VAL A 43 3.467 7.545 -2.790 1.00 0.00 H new ATOM 0 HG13 VAL A 43 2.912 9.214 -2.516 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.268 8.422 -1.155 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.386 9.667 -2.422 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.731 8.296 -2.622 1.00 0.00 H new ATOM 590 N THR A 44 2.170 6.022 -5.436 1.00 0.00 N ATOM 591 CA THR A 44 3.151 5.169 -6.100 1.00 0.00 C ATOM 592 C THR A 44 3.520 5.749 -7.469 1.00 0.00 C ATOM 593 O THR A 44 4.596 5.474 -8.000 1.00 0.00 O ATOM 594 CB THR A 44 2.606 3.748 -6.258 1.00 0.00 C ATOM 595 OG1 THR A 44 2.163 3.239 -5.013 1.00 0.00 O ATOM 596 CG2 THR A 44 3.624 2.777 -6.816 1.00 0.00 C ATOM 0 H THR A 44 1.270 5.574 -5.264 1.00 0.00 H new ATOM 0 HA THR A 44 4.048 5.130 -5.482 1.00 0.00 H new ATOM 0 HB THR A 44 1.781 3.831 -6.965 1.00 0.00 H new ATOM 0 HG1 THR A 44 1.335 3.693 -4.750 1.00 0.00 H new ATOM 0 HG21 THR A 44 3.174 1.788 -6.903 1.00 0.00 H new ATOM 0 HG22 THR A 44 3.949 3.116 -7.800 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.484 2.727 -6.148 1.00 0.00 H new ATOM 604 N LYS A 45 2.624 6.567 -8.020 1.00 0.00 N ATOM 605 CA LYS A 45 2.842 7.213 -9.306 1.00 0.00 C ATOM 606 C LYS A 45 3.323 8.637 -9.073 1.00 0.00 C ATOM 607 O LYS A 45 3.764 9.322 -9.998 1.00 0.00 O ATOM 608 CB LYS A 45 1.555 7.217 -10.133 1.00 0.00 C ATOM 609 CG LYS A 45 1.788 7.021 -11.622 1.00 0.00 C ATOM 610 CD LYS A 45 2.060 5.563 -11.959 1.00 0.00 C ATOM 611 CE LYS A 45 0.858 4.907 -12.621 1.00 0.00 C ATOM 612 NZ LYS A 45 0.438 3.670 -11.907 1.00 0.00 N ATOM 0 H LYS A 45 1.730 6.798 -7.586 1.00 0.00 H new ATOM 0 HA LYS A 45 3.598 6.658 -9.862 1.00 0.00 H new ATOM 0 HB2 LYS A 45 0.897 6.428 -9.770 1.00 0.00 H new ATOM 0 HB3 LYS A 45 1.035 8.162 -9.976 1.00 0.00 H new ATOM 0 HG2 LYS A 45 0.915 7.366 -12.176 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.631 7.633 -11.942 1.00 0.00 H new ATOM 0 HD2 LYS A 45 2.922 5.497 -12.623 1.00 0.00 H new ATOM 0 HD3 LYS A 45 2.316 5.020 -11.049 1.00 0.00 H new ATOM 0 HE2 LYS A 45 0.027 5.612 -12.645 1.00 0.00 H new ATOM 0 HE3 LYS A 45 1.101 4.664 -13.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -0.384 3.253 -12.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.222 2.987 -11.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.182 3.905 -10.927 1.00 0.00 H new ATOM 626 N GLU A 46 3.291 9.048 -7.809 1.00 0.00 N ATOM 627 CA GLU A 46 3.777 10.350 -7.415 1.00 0.00 C ATOM 628 C GLU A 46 5.180 10.151 -6.879 1.00 0.00 C ATOM 629 O GLU A 46 5.408 10.128 -5.674 1.00 0.00 O ATOM 630 CB GLU A 46 2.870 10.974 -6.349 1.00 0.00 C ATOM 631 CG GLU A 46 2.472 12.411 -6.655 1.00 0.00 C ATOM 632 CD GLU A 46 3.644 13.368 -6.578 1.00 0.00 C ATOM 633 OE1 GLU A 46 4.660 13.120 -7.260 1.00 0.00 O ATOM 634 OE2 GLU A 46 3.545 14.368 -5.835 1.00 0.00 O ATOM 0 H GLU A 46 2.928 8.486 -7.039 1.00 0.00 H new ATOM 0 HA GLU A 46 3.779 11.034 -8.264 1.00 0.00 H new ATOM 0 HB2 GLU A 46 1.969 10.369 -6.251 1.00 0.00 H new ATOM 0 HB3 GLU A 46 3.380 10.944 -5.386 1.00 0.00 H new ATOM 0 HG2 GLU A 46 2.034 12.458 -7.652 1.00 0.00 H new ATOM 0 HG3 GLU A 46 1.701 12.728 -5.952 1.00 0.00 H new ATOM 641 N ASP A 47 6.095 9.932 -7.804 1.00 0.00 N ATOM 642 CA ASP A 47 7.488 9.644 -7.481 1.00 0.00 C ATOM 643 C ASP A 47 8.175 10.774 -6.717 1.00 0.00 C ATOM 644 O ASP A 47 7.677 11.898 -6.647 1.00 0.00 O ATOM 645 CB ASP A 47 8.269 9.349 -8.762 1.00 0.00 C ATOM 646 CG ASP A 47 8.241 7.878 -9.131 1.00 0.00 C ATOM 647 OD1 ASP A 47 8.370 7.036 -8.218 1.00 0.00 O ATOM 648 OD2 ASP A 47 8.092 7.570 -10.332 1.00 0.00 O ATOM 0 H ASP A 47 5.897 9.948 -8.805 1.00 0.00 H new ATOM 0 HA ASP A 47 7.481 8.772 -6.826 1.00 0.00 H new ATOM 0 HB2 ASP A 47 7.852 9.934 -9.581 1.00 0.00 H new ATOM 0 HB3 ASP A 47 9.303 9.669 -8.636 1.00 0.00 H new ATOM 653 N PRO A 48 9.341 10.451 -6.120 1.00 0.00 N ATOM 654 CA PRO A 48 10.159 11.382 -5.319 1.00 0.00 C ATOM 655 C PRO A 48 10.477 12.717 -5.990 1.00 0.00 C ATOM 656 O PRO A 48 11.186 13.537 -5.410 1.00 0.00 O ATOM 657 CB PRO A 48 11.452 10.601 -5.080 1.00 0.00 C ATOM 658 CG PRO A 48 11.039 9.176 -5.134 1.00 0.00 C ATOM 659 CD PRO A 48 9.955 9.107 -6.171 1.00 0.00 C ATOM 0 HA PRO A 48 9.616 11.673 -4.420 1.00 0.00 H new ATOM 0 HB2 PRO A 48 12.199 10.827 -5.841 1.00 0.00 H new ATOM 0 HB3 PRO A 48 11.894 10.850 -4.115 1.00 0.00 H new ATOM 0 HG2 PRO A 48 11.879 8.535 -5.402 1.00 0.00 H new ATOM 0 HG3 PRO A 48 10.675 8.837 -4.164 1.00 0.00 H new ATOM 0 HD2 PRO A 48 10.359 8.888 -7.159 1.00 0.00 H new ATOM 0 HD3 PRO A 48 9.230 8.326 -5.942 1.00 0.00 H new ATOM 667 N LYS A 49 9.967 12.957 -7.192 1.00 0.00 N ATOM 668 CA LYS A 49 10.225 14.219 -7.871 1.00 0.00 C ATOM 669 C LYS A 49 9.266 15.306 -7.381 1.00 0.00 C ATOM 670 O LYS A 49 9.688 16.366 -6.910 1.00 0.00 O ATOM 671 CB LYS A 49 10.087 14.046 -9.385 1.00 0.00 C ATOM 672 CG LYS A 49 10.516 15.269 -10.180 1.00 0.00 C ATOM 673 CD LYS A 49 10.430 15.019 -11.678 1.00 0.00 C ATOM 674 CE LYS A 49 8.987 14.959 -12.151 1.00 0.00 C ATOM 675 NZ LYS A 49 8.287 16.260 -11.966 1.00 0.00 N ATOM 0 H LYS A 49 9.380 12.303 -7.710 1.00 0.00 H new ATOM 0 HA LYS A 49 11.245 14.526 -7.640 1.00 0.00 H new ATOM 0 HB2 LYS A 49 10.684 13.190 -9.700 1.00 0.00 H new ATOM 0 HB3 LYS A 49 9.049 13.815 -9.623 1.00 0.00 H new ATOM 0 HG2 LYS A 49 9.884 16.117 -9.915 1.00 0.00 H new ATOM 0 HG3 LYS A 49 11.538 15.538 -9.913 1.00 0.00 H new ATOM 0 HD2 LYS A 49 10.956 15.811 -12.211 1.00 0.00 H new ATOM 0 HD3 LYS A 49 10.933 14.083 -11.921 1.00 0.00 H new ATOM 0 HE2 LYS A 49 8.962 14.680 -13.204 1.00 0.00 H new ATOM 0 HE3 LYS A 49 8.457 14.181 -11.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 7.442 16.289 -12.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 8.003 16.363 -10.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 8.926 17.038 -12.226 1.00 0.00 H new ATOM 689 N ALA A 50 7.971 15.021 -7.477 1.00 0.00 N ATOM 690 CA ALA A 50 6.944 15.958 -7.041 1.00 0.00 C ATOM 691 C ALA A 50 6.688 15.850 -5.543 1.00 0.00 C ATOM 692 O ALA A 50 6.751 16.848 -4.814 1.00 0.00 O ATOM 693 CB ALA A 50 5.657 15.736 -7.821 1.00 0.00 C ATOM 0 H ALA A 50 7.608 14.146 -7.854 1.00 0.00 H new ATOM 0 HA ALA A 50 7.306 16.966 -7.242 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.900 16.444 -7.483 1.00 0.00 H new ATOM 0 HB2 ALA A 50 5.845 15.886 -8.884 1.00 0.00 H new ATOM 0 HB3 ALA A 50 5.302 14.719 -7.655 1.00 0.00 H new ATOM 699 N LEU A 51 6.401 14.638 -5.082 1.00 0.00 N ATOM 700 CA LEU A 51 6.138 14.423 -3.671 1.00 0.00 C ATOM 701 C LEU A 51 7.247 15.040 -2.838 1.00 0.00 C ATOM 702 O LEU A 51 6.998 15.570 -1.758 1.00 0.00 O ATOM 703 CB LEU A 51 6.006 12.926 -3.350 1.00 0.00 C ATOM 704 CG LEU A 51 7.266 12.074 -3.566 1.00 0.00 C ATOM 705 CD1 LEU A 51 8.306 12.343 -2.487 1.00 0.00 C ATOM 706 CD2 LEU A 51 6.909 10.595 -3.589 1.00 0.00 C ATOM 0 H LEU A 51 6.346 13.800 -5.660 1.00 0.00 H new ATOM 0 HA LEU A 51 5.191 14.904 -3.425 1.00 0.00 H new ATOM 0 HB2 LEU A 51 5.697 12.824 -2.310 1.00 0.00 H new ATOM 0 HB3 LEU A 51 5.204 12.513 -3.962 1.00 0.00 H new ATOM 0 HG LEU A 51 7.695 12.352 -4.529 1.00 0.00 H new ATOM 0 HD11 LEU A 51 9.186 11.725 -2.667 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.590 13.395 -2.510 1.00 0.00 H new ATOM 0 HD13 LEU A 51 7.887 12.102 -1.510 1.00 0.00 H new ATOM 0 HD21 LEU A 51 7.812 10.005 -3.743 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.451 10.316 -2.640 1.00 0.00 H new ATOM 0 HD23 LEU A 51 6.207 10.403 -4.401 1.00 0.00 H new ATOM 718 N ALA A 52 8.472 14.974 -3.354 1.00 0.00 N ATOM 719 CA ALA A 52 9.623 15.525 -2.655 1.00 0.00 C ATOM 720 C ALA A 52 9.434 17.000 -2.367 1.00 0.00 C ATOM 721 O ALA A 52 9.554 17.437 -1.233 1.00 0.00 O ATOM 722 CB ALA A 52 10.892 15.309 -3.461 1.00 0.00 C ATOM 0 H ALA A 52 8.690 14.544 -4.253 1.00 0.00 H new ATOM 0 HA ALA A 52 9.716 15.000 -1.704 1.00 0.00 H new ATOM 0 HB1 ALA A 52 11.741 15.728 -2.922 1.00 0.00 H new ATOM 0 HB2 ALA A 52 11.049 14.241 -3.613 1.00 0.00 H new ATOM 0 HB3 ALA A 52 10.797 15.803 -4.428 1.00 0.00 H new ATOM 728 N VAL A 53 9.151 17.770 -3.406 1.00 0.00 N ATOM 729 CA VAL A 53 8.959 19.198 -3.250 1.00 0.00 C ATOM 730 C VAL A 53 7.931 19.500 -2.165 1.00 0.00 C ATOM 731 O VAL A 53 8.094 20.454 -1.406 1.00 0.00 O ATOM 732 CB VAL A 53 8.530 19.867 -4.570 1.00 0.00 C ATOM 733 CG1 VAL A 53 8.484 21.378 -4.415 1.00 0.00 C ATOM 734 CG2 VAL A 53 9.466 19.465 -5.701 1.00 0.00 C ATOM 0 H VAL A 53 9.050 17.429 -4.362 1.00 0.00 H new ATOM 0 HA VAL A 53 9.922 19.613 -2.953 1.00 0.00 H new ATOM 0 HB VAL A 53 7.527 19.523 -4.821 1.00 0.00 H new ATOM 0 HG11 VAL A 53 8.179 21.831 -5.358 1.00 0.00 H new ATOM 0 HG12 VAL A 53 7.768 21.642 -3.637 1.00 0.00 H new ATOM 0 HG13 VAL A 53 9.472 21.746 -4.139 1.00 0.00 H new ATOM 0 HG21 VAL A 53 9.148 19.947 -6.625 1.00 0.00 H new ATOM 0 HG22 VAL A 53 10.482 19.777 -5.460 1.00 0.00 H new ATOM 0 HG23 VAL A 53 9.439 18.383 -5.828 1.00 0.00 H new ATOM 744 N ALA A 54 6.893 18.669 -2.056 1.00 0.00 N ATOM 745 CA ALA A 54 5.890 18.861 -1.009 1.00 0.00 C ATOM 746 C ALA A 54 6.488 18.523 0.332 1.00 0.00 C ATOM 747 O ALA A 54 6.077 19.046 1.367 1.00 0.00 O ATOM 748 CB ALA A 54 4.661 18.009 -1.280 1.00 0.00 C ATOM 0 H ALA A 54 6.727 17.870 -2.668 1.00 0.00 H new ATOM 0 HA ALA A 54 5.578 19.905 -1.004 1.00 0.00 H new ATOM 0 HB1 ALA A 54 3.927 18.167 -0.489 1.00 0.00 H new ATOM 0 HB2 ALA A 54 4.227 18.291 -2.239 1.00 0.00 H new ATOM 0 HB3 ALA A 54 4.946 16.957 -1.306 1.00 0.00 H new ATOM 754 N LEU A 55 7.471 17.648 0.299 1.00 0.00 N ATOM 755 CA LEU A 55 8.142 17.236 1.486 1.00 0.00 C ATOM 756 C LEU A 55 9.609 17.520 1.348 1.00 0.00 C ATOM 757 O LEU A 55 10.430 16.674 1.649 1.00 0.00 O ATOM 758 CB LEU A 55 7.889 15.754 1.742 1.00 0.00 C ATOM 759 CG LEU A 55 8.240 14.830 0.588 1.00 0.00 C ATOM 760 CD1 LEU A 55 9.602 14.193 0.797 1.00 0.00 C ATOM 761 CD2 LEU A 55 7.173 13.758 0.413 1.00 0.00 C ATOM 0 H LEU A 55 7.817 17.211 -0.555 1.00 0.00 H new ATOM 0 HA LEU A 55 7.758 17.793 2.341 1.00 0.00 H new ATOM 0 HB2 LEU A 55 8.462 15.450 2.618 1.00 0.00 H new ATOM 0 HB3 LEU A 55 6.836 15.619 1.988 1.00 0.00 H new ATOM 0 HG LEU A 55 8.280 15.429 -0.321 1.00 0.00 H new ATOM 0 HD11 LEU A 55 9.829 13.536 -0.043 1.00 0.00 H new ATOM 0 HD12 LEU A 55 10.361 14.972 0.865 1.00 0.00 H new ATOM 0 HD13 LEU A 55 9.595 13.613 1.720 1.00 0.00 H new ATOM 0 HD21 LEU A 55 7.444 13.107 -0.418 1.00 0.00 H new ATOM 0 HD22 LEU A 55 7.097 13.168 1.326 1.00 0.00 H new ATOM 0 HD23 LEU A 55 6.213 14.231 0.206 1.00 0.00 H new ATOM 773 N ASN A 56 9.945 18.690 0.805 1.00 0.00 N ATOM 774 CA ASN A 56 11.331 19.029 0.563 1.00 0.00 C ATOM 775 C ASN A 56 12.251 18.517 1.667 1.00 0.00 C ATOM 776 O ASN A 56 12.572 19.212 2.632 1.00 0.00 O ATOM 777 CB ASN A 56 11.486 20.544 0.415 1.00 0.00 C ATOM 778 CG ASN A 56 11.551 20.978 -1.036 1.00 0.00 C ATOM 779 OD1 ASN A 56 11.971 20.216 -1.906 1.00 0.00 O ATOM 780 ND2 ASN A 56 11.134 22.211 -1.303 1.00 0.00 N ATOM 0 H ASN A 56 9.276 19.409 0.529 1.00 0.00 H new ATOM 0 HA ASN A 56 11.627 18.538 -0.364 1.00 0.00 H new ATOM 0 HB2 ASN A 56 10.648 21.042 0.903 1.00 0.00 H new ATOM 0 HB3 ASN A 56 12.392 20.866 0.929 1.00 0.00 H new ATOM 0 HD21 ASN A 56 11.154 22.560 -2.261 1.00 0.00 H new ATOM 0 HD22 ASN A 56 10.793 22.809 -0.550 1.00 0.00 H new ATOM 787 N TRP A 57 12.692 17.295 1.444 1.00 0.00 N ATOM 788 CA TRP A 57 13.624 16.593 2.317 1.00 0.00 C ATOM 789 C TRP A 57 14.833 16.279 1.473 1.00 0.00 C ATOM 790 O TRP A 57 14.957 16.801 0.366 1.00 0.00 O ATOM 791 CB TRP A 57 13.072 15.279 2.859 1.00 0.00 C ATOM 792 CG TRP A 57 11.690 15.315 3.411 1.00 0.00 C ATOM 793 CD1 TRP A 57 10.986 16.370 3.916 1.00 0.00 C ATOM 794 CD2 TRP A 57 10.849 14.185 3.498 1.00 0.00 C ATOM 795 NE1 TRP A 57 9.715 15.949 4.261 1.00 0.00 N ATOM 796 CE2 TRP A 57 9.625 14.599 4.025 1.00 0.00 C ATOM 797 CE3 TRP A 57 11.027 12.854 3.156 1.00 0.00 C ATOM 798 CZ2 TRP A 57 8.570 13.714 4.217 1.00 0.00 C ATOM 799 CZ3 TRP A 57 9.986 11.976 3.344 1.00 0.00 C ATOM 800 CH2 TRP A 57 8.771 12.414 3.869 1.00 0.00 C ATOM 0 H TRP A 57 12.408 16.746 0.633 1.00 0.00 H new ATOM 0 HA TRP A 57 13.838 17.224 3.179 1.00 0.00 H new ATOM 0 HB2 TRP A 57 13.100 14.541 2.057 1.00 0.00 H new ATOM 0 HB3 TRP A 57 13.743 14.925 3.642 1.00 0.00 H new ATOM 0 HD1 TRP A 57 11.363 17.376 4.028 1.00 0.00 H new ATOM 0 HE1 TRP A 57 8.970 16.541 4.629 1.00 0.00 H new ATOM 0 HE3 TRP A 57 11.967 12.512 2.749 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 7.627 14.046 4.627 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 10.111 10.936 3.082 1.00 0.00 H new ATOM 0 HH2 TRP A 57 7.969 11.703 4.003 1.00 0.00 H new ATOM 811 N ASP A 58 15.706 15.401 1.933 1.00 0.00 N ATOM 812 CA ASP A 58 16.842 15.029 1.125 1.00 0.00 C ATOM 813 C ASP A 58 16.358 14.178 -0.051 1.00 0.00 C ATOM 814 O ASP A 58 15.212 14.302 -0.485 1.00 0.00 O ATOM 815 CB ASP A 58 17.848 14.252 1.978 1.00 0.00 C ATOM 816 CG ASP A 58 18.160 14.951 3.287 1.00 0.00 C ATOM 817 OD1 ASP A 58 17.212 15.252 4.042 1.00 0.00 O ATOM 818 OD2 ASP A 58 19.355 15.199 3.558 1.00 0.00 O ATOM 0 H ASP A 58 15.649 14.943 2.843 1.00 0.00 H new ATOM 0 HA ASP A 58 17.336 15.921 0.739 1.00 0.00 H new ATOM 0 HB2 ASP A 58 17.452 13.258 2.186 1.00 0.00 H new ATOM 0 HB3 ASP A 58 18.770 14.116 1.413 1.00 0.00 H new ATOM 823 N ILE A 59 17.211 13.291 -0.530 1.00 0.00 N ATOM 824 CA ILE A 59 16.859 12.385 -1.618 1.00 0.00 C ATOM 825 C ILE A 59 16.603 10.978 -1.103 1.00 0.00 C ATOM 826 O ILE A 59 15.555 10.378 -1.341 1.00 0.00 O ATOM 827 CB ILE A 59 17.981 12.280 -2.629 1.00 0.00 C ATOM 828 CG1 ILE A 59 18.589 13.651 -2.927 1.00 0.00 C ATOM 829 CG2 ILE A 59 17.493 11.608 -3.904 1.00 0.00 C ATOM 830 CD1 ILE A 59 17.645 14.581 -3.663 1.00 0.00 C ATOM 0 H ILE A 59 18.163 13.175 -0.181 1.00 0.00 H new ATOM 0 HA ILE A 59 15.961 12.798 -2.078 1.00 0.00 H new ATOM 0 HB ILE A 59 18.767 11.660 -2.197 1.00 0.00 H new ATOM 0 HG12 ILE A 59 18.890 14.118 -1.989 1.00 0.00 H new ATOM 0 HG13 ILE A 59 19.493 13.518 -3.521 1.00 0.00 H new ATOM 0 HG21 ILE A 59 18.314 11.542 -4.618 1.00 0.00 H new ATOM 0 HG22 ILE A 59 17.133 10.606 -3.672 1.00 0.00 H new ATOM 0 HG23 ILE A 59 16.682 12.194 -4.337 1.00 0.00 H new ATOM 0 HD11 ILE A 59 18.140 15.535 -3.842 1.00 0.00 H new ATOM 0 HD12 ILE A 59 17.364 14.134 -4.616 1.00 0.00 H new ATOM 0 HD13 ILE A 59 16.751 14.744 -3.061 1.00 0.00 H new ATOM 842 N LYS A 60 17.610 10.472 -0.395 1.00 0.00 N ATOM 843 CA LYS A 60 17.573 9.136 0.178 1.00 0.00 C ATOM 844 C LYS A 60 16.588 9.087 1.328 1.00 0.00 C ATOM 845 O LYS A 60 16.076 8.022 1.677 1.00 0.00 O ATOM 846 CB LYS A 60 18.965 8.724 0.664 1.00 0.00 C ATOM 847 CG LYS A 60 19.866 8.206 -0.445 1.00 0.00 C ATOM 848 CD LYS A 60 20.423 9.342 -1.287 1.00 0.00 C ATOM 849 CE LYS A 60 21.718 8.944 -1.977 1.00 0.00 C ATOM 850 NZ LYS A 60 21.599 7.632 -2.670 1.00 0.00 N ATOM 0 H LYS A 60 18.474 10.980 -0.204 1.00 0.00 H new ATOM 0 HA LYS A 60 17.251 8.437 -0.594 1.00 0.00 H new ATOM 0 HB2 LYS A 60 19.443 9.580 1.140 1.00 0.00 H new ATOM 0 HB3 LYS A 60 18.861 7.953 1.427 1.00 0.00 H new ATOM 0 HG2 LYS A 60 20.688 7.637 -0.011 1.00 0.00 H new ATOM 0 HG3 LYS A 60 19.305 7.522 -1.081 1.00 0.00 H new ATOM 0 HD2 LYS A 60 19.687 9.636 -2.035 1.00 0.00 H new ATOM 0 HD3 LYS A 60 20.600 10.212 -0.654 1.00 0.00 H new ATOM 0 HE2 LYS A 60 21.995 9.712 -2.699 1.00 0.00 H new ATOM 0 HE3 LYS A 60 22.521 8.894 -1.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 22.404 7.506 -3.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 21.597 6.866 -1.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 20.712 7.605 -3.213 1.00 0.00 H new ATOM 864 N LYS A 61 16.305 10.248 1.899 1.00 0.00 N ATOM 865 CA LYS A 61 15.361 10.341 2.990 1.00 0.00 C ATOM 866 C LYS A 61 13.945 10.198 2.458 1.00 0.00 C ATOM 867 O LYS A 61 13.126 9.469 3.025 1.00 0.00 O ATOM 868 CB LYS A 61 15.516 11.677 3.721 1.00 0.00 C ATOM 869 CG LYS A 61 14.816 11.718 5.070 1.00 0.00 C ATOM 870 CD LYS A 61 14.228 13.093 5.351 1.00 0.00 C ATOM 871 CE LYS A 61 13.756 13.217 6.791 1.00 0.00 C ATOM 872 NZ LYS A 61 14.526 14.249 7.541 1.00 0.00 N ATOM 0 H LYS A 61 16.719 11.138 1.621 1.00 0.00 H new ATOM 0 HA LYS A 61 15.561 9.536 3.697 1.00 0.00 H new ATOM 0 HB2 LYS A 61 16.577 11.882 3.865 1.00 0.00 H new ATOM 0 HB3 LYS A 61 15.120 12.474 3.091 1.00 0.00 H new ATOM 0 HG2 LYS A 61 14.023 10.970 5.093 1.00 0.00 H new ATOM 0 HG3 LYS A 61 15.524 11.456 5.857 1.00 0.00 H new ATOM 0 HD2 LYS A 61 14.977 13.858 5.146 1.00 0.00 H new ATOM 0 HD3 LYS A 61 13.392 13.276 4.676 1.00 0.00 H new ATOM 0 HE2 LYS A 61 12.697 13.473 6.805 1.00 0.00 H new ATOM 0 HE3 LYS A 61 13.858 12.254 7.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 14.174 14.303 8.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 15.534 13.992 7.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 14.409 15.173 7.079 1.00 0.00 H new ATOM 886 N THR A 62 13.643 10.911 1.372 1.00 0.00 N ATOM 887 CA THR A 62 12.305 10.866 0.794 1.00 0.00 C ATOM 888 C THR A 62 12.036 9.506 0.185 1.00 0.00 C ATOM 889 O THR A 62 10.911 9.009 0.224 1.00 0.00 O ATOM 890 CB THR A 62 12.174 11.932 -0.294 1.00 0.00 C ATOM 891 OG1 THR A 62 12.433 13.226 0.220 1.00 0.00 O ATOM 892 CG2 THR A 62 10.809 11.955 -0.949 1.00 0.00 C ATOM 0 H THR A 62 14.300 11.519 0.882 1.00 0.00 H new ATOM 0 HA THR A 62 11.582 11.054 1.587 1.00 0.00 H new ATOM 0 HB THR A 62 12.915 11.661 -1.046 1.00 0.00 H new ATOM 0 HG1 THR A 62 13.335 13.507 -0.040 1.00 0.00 H new ATOM 0 HG21 THR A 62 10.784 12.734 -1.711 1.00 0.00 H new ATOM 0 HG22 THR A 62 10.611 10.988 -1.412 1.00 0.00 H new ATOM 0 HG23 THR A 62 10.048 12.160 -0.196 1.00 0.00 H new ATOM 900 N GLU A 63 13.069 8.908 -0.396 1.00 0.00 N ATOM 901 CA GLU A 63 12.920 7.616 -1.030 1.00 0.00 C ATOM 902 C GLU A 63 12.714 6.510 -0.004 1.00 0.00 C ATOM 903 O GLU A 63 11.930 5.591 -0.228 1.00 0.00 O ATOM 904 CB GLU A 63 14.141 7.307 -1.896 1.00 0.00 C ATOM 905 CG GLU A 63 14.207 8.130 -3.171 1.00 0.00 C ATOM 906 CD GLU A 63 14.973 7.432 -4.277 1.00 0.00 C ATOM 907 OE1 GLU A 63 14.670 6.254 -4.558 1.00 0.00 O ATOM 908 OE2 GLU A 63 15.876 8.064 -4.864 1.00 0.00 O ATOM 0 H GLU A 63 14.010 9.298 -0.438 1.00 0.00 H new ATOM 0 HA GLU A 63 12.033 7.657 -1.662 1.00 0.00 H new ATOM 0 HB2 GLU A 63 15.044 7.484 -1.312 1.00 0.00 H new ATOM 0 HB3 GLU A 63 14.132 6.249 -2.157 1.00 0.00 H new ATOM 0 HG2 GLU A 63 13.195 8.343 -3.514 1.00 0.00 H new ATOM 0 HG3 GLU A 63 14.679 9.089 -2.956 1.00 0.00 H new ATOM 915 N THR A 64 13.425 6.594 1.115 1.00 0.00 N ATOM 916 CA THR A 64 13.308 5.580 2.154 1.00 0.00 C ATOM 917 C THR A 64 11.895 5.547 2.723 1.00 0.00 C ATOM 918 O THR A 64 11.345 4.470 2.973 1.00 0.00 O ATOM 919 CB THR A 64 14.328 5.810 3.270 1.00 0.00 C ATOM 920 OG1 THR A 64 14.226 4.801 4.258 1.00 0.00 O ATOM 921 CG2 THR A 64 14.178 7.144 3.964 1.00 0.00 C ATOM 0 H THR A 64 14.082 7.346 1.324 1.00 0.00 H new ATOM 0 HA THR A 64 13.519 4.613 1.697 1.00 0.00 H new ATOM 0 HB THR A 64 15.299 5.787 2.775 1.00 0.00 H new ATOM 0 HG1 THR A 64 14.887 4.965 4.962 1.00 0.00 H new ATOM 0 HG21 THR A 64 14.935 7.236 4.743 1.00 0.00 H new ATOM 0 HG22 THR A 64 14.304 7.948 3.239 1.00 0.00 H new ATOM 0 HG23 THR A 64 13.187 7.212 4.412 1.00 0.00 H new ATOM 929 N VAL A 65 11.289 6.720 2.900 1.00 0.00 N ATOM 930 CA VAL A 65 9.931 6.776 3.410 1.00 0.00 C ATOM 931 C VAL A 65 9.005 6.146 2.393 1.00 0.00 C ATOM 932 O VAL A 65 8.065 5.435 2.743 1.00 0.00 O ATOM 933 CB VAL A 65 9.475 8.216 3.712 1.00 0.00 C ATOM 934 CG1 VAL A 65 8.144 8.203 4.450 1.00 0.00 C ATOM 935 CG2 VAL A 65 10.532 8.949 4.525 1.00 0.00 C ATOM 0 H VAL A 65 11.712 7.626 2.700 1.00 0.00 H new ATOM 0 HA VAL A 65 9.900 6.229 4.353 1.00 0.00 H new ATOM 0 HB VAL A 65 9.342 8.745 2.768 1.00 0.00 H new ATOM 0 HG11 VAL A 65 7.833 9.227 4.657 1.00 0.00 H new ATOM 0 HG12 VAL A 65 7.391 7.713 3.833 1.00 0.00 H new ATOM 0 HG13 VAL A 65 8.254 7.660 5.389 1.00 0.00 H new ATOM 0 HG21 VAL A 65 10.194 9.965 4.730 1.00 0.00 H new ATOM 0 HG22 VAL A 65 10.696 8.424 5.466 1.00 0.00 H new ATOM 0 HG23 VAL A 65 11.465 8.984 3.962 1.00 0.00 H new ATOM 945 N GLN A 66 9.302 6.388 1.119 1.00 0.00 N ATOM 946 CA GLN A 66 8.520 5.823 0.037 1.00 0.00 C ATOM 947 C GLN A 66 8.765 4.322 -0.069 1.00 0.00 C ATOM 948 O GLN A 66 7.862 3.554 -0.400 1.00 0.00 O ATOM 949 CB GLN A 66 8.871 6.492 -1.290 1.00 0.00 C ATOM 950 CG GLN A 66 8.399 7.928 -1.389 1.00 0.00 C ATOM 951 CD GLN A 66 6.923 8.079 -1.082 1.00 0.00 C ATOM 952 OE1 GLN A 66 6.513 8.063 0.079 1.00 0.00 O ATOM 953 NE2 GLN A 66 6.115 8.220 -2.125 1.00 0.00 N ATOM 0 H GLN A 66 10.081 6.973 0.816 1.00 0.00 H new ATOM 0 HA GLN A 66 7.467 6.000 0.255 1.00 0.00 H new ATOM 0 HB2 GLN A 66 9.952 6.463 -1.427 1.00 0.00 H new ATOM 0 HB3 GLN A 66 8.431 5.917 -2.105 1.00 0.00 H new ATOM 0 HG2 GLN A 66 8.975 8.544 -0.698 1.00 0.00 H new ATOM 0 HG3 GLN A 66 8.598 8.303 -2.393 1.00 0.00 H new ATOM 0 HE21 GLN A 66 6.499 8.228 -3.070 1.00 0.00 H new ATOM 0 HE22 GLN A 66 5.110 8.321 -1.982 1.00 0.00 H new ATOM 962 N GLU A 67 10.000 3.914 0.218 1.00 0.00 N ATOM 963 CA GLU A 67 10.377 2.507 0.159 1.00 0.00 C ATOM 964 C GLU A 67 9.474 1.678 1.061 1.00 0.00 C ATOM 965 O GLU A 67 9.069 0.572 0.706 1.00 0.00 O ATOM 966 CB GLU A 67 11.839 2.329 0.573 1.00 0.00 C ATOM 967 CG GLU A 67 12.427 0.991 0.152 1.00 0.00 C ATOM 968 CD GLU A 67 13.723 1.138 -0.620 1.00 0.00 C ATOM 969 OE1 GLU A 67 14.708 1.638 -0.038 1.00 0.00 O ATOM 970 OE2 GLU A 67 13.753 0.755 -1.808 1.00 0.00 O ATOM 0 H GLU A 67 10.756 4.541 0.494 1.00 0.00 H new ATOM 0 HA GLU A 67 10.259 2.161 -0.868 1.00 0.00 H new ATOM 0 HB2 GLU A 67 12.433 3.132 0.137 1.00 0.00 H new ATOM 0 HB3 GLU A 67 11.917 2.427 1.656 1.00 0.00 H new ATOM 0 HG2 GLU A 67 12.604 0.382 1.038 1.00 0.00 H new ATOM 0 HG3 GLU A 67 11.702 0.457 -0.462 1.00 0.00 H new ATOM 977 N ALA A 68 9.148 2.234 2.222 1.00 0.00 N ATOM 978 CA ALA A 68 8.273 1.553 3.165 1.00 0.00 C ATOM 979 C ALA A 68 6.842 1.546 2.645 1.00 0.00 C ATOM 980 O ALA A 68 6.161 0.519 2.674 1.00 0.00 O ATOM 981 CB ALA A 68 8.341 2.222 4.529 1.00 0.00 C ATOM 0 H ALA A 68 9.475 3.150 2.531 1.00 0.00 H new ATOM 0 HA ALA A 68 8.609 0.521 3.271 1.00 0.00 H new ATOM 0 HB1 ALA A 68 7.681 1.701 5.223 1.00 0.00 H new ATOM 0 HB2 ALA A 68 9.364 2.183 4.903 1.00 0.00 H new ATOM 0 HB3 ALA A 68 8.026 3.262 4.440 1.00 0.00 H new ATOM 987 N CYS A 69 6.389 2.705 2.178 1.00 0.00 N ATOM 988 CA CYS A 69 5.037 2.869 1.651 1.00 0.00 C ATOM 989 C CYS A 69 4.713 1.858 0.553 1.00 0.00 C ATOM 990 O CYS A 69 3.616 1.297 0.520 1.00 0.00 O ATOM 991 CB CYS A 69 4.897 4.285 1.094 1.00 0.00 C ATOM 992 SG CYS A 69 5.265 5.583 2.297 1.00 0.00 S ATOM 0 H CYS A 69 6.948 3.558 2.154 1.00 0.00 H new ATOM 0 HA CYS A 69 4.335 2.697 2.467 1.00 0.00 H new ATOM 0 HB2 CYS A 69 5.563 4.396 0.239 1.00 0.00 H new ATOM 0 HB3 CYS A 69 3.880 4.422 0.726 1.00 0.00 H new ATOM 0 HG CYS A 69 6.506 5.488 2.672 1.00 0.00 H new ATOM 998 N GLU A 70 5.664 1.631 -0.349 1.00 0.00 N ATOM 999 CA GLU A 70 5.467 0.693 -1.452 1.00 0.00 C ATOM 1000 C GLU A 70 5.494 -0.756 -0.977 1.00 0.00 C ATOM 1001 O GLU A 70 4.615 -1.547 -1.314 1.00 0.00 O ATOM 1002 CB GLU A 70 6.538 0.908 -2.523 1.00 0.00 C ATOM 1003 CG GLU A 70 6.107 1.856 -3.631 1.00 0.00 C ATOM 1004 CD GLU A 70 7.172 2.029 -4.695 1.00 0.00 C ATOM 1005 OE1 GLU A 70 8.240 2.596 -4.382 1.00 0.00 O ATOM 1006 OE2 GLU A 70 6.937 1.598 -5.843 1.00 0.00 O ATOM 0 H GLU A 70 6.578 2.083 -0.339 1.00 0.00 H new ATOM 0 HA GLU A 70 4.481 0.887 -1.875 1.00 0.00 H new ATOM 0 HB2 GLU A 70 7.439 1.300 -2.051 1.00 0.00 H new ATOM 0 HB3 GLU A 70 6.801 -0.055 -2.961 1.00 0.00 H new ATOM 0 HG2 GLU A 70 5.195 1.479 -4.093 1.00 0.00 H new ATOM 0 HG3 GLU A 70 5.868 2.828 -3.200 1.00 0.00 H new ATOM 1013 N ARG A 71 6.518 -1.103 -0.204 1.00 0.00 N ATOM 1014 CA ARG A 71 6.664 -2.464 0.301 1.00 0.00 C ATOM 1015 C ARG A 71 5.375 -2.943 0.959 1.00 0.00 C ATOM 1016 O ARG A 71 5.024 -4.124 0.881 1.00 0.00 O ATOM 1017 CB ARG A 71 7.820 -2.540 1.299 1.00 0.00 C ATOM 1018 CG ARG A 71 9.188 -2.611 0.642 1.00 0.00 C ATOM 1019 CD ARG A 71 10.250 -3.098 1.613 1.00 0.00 C ATOM 1020 NE ARG A 71 11.079 -2.003 2.111 1.00 0.00 N ATOM 1021 CZ ARG A 71 12.263 -2.175 2.694 1.00 0.00 C ATOM 1022 NH1 ARG A 71 12.760 -3.396 2.860 1.00 0.00 N ATOM 1023 NH2 ARG A 71 12.954 -1.124 3.112 1.00 0.00 N ATOM 0 H ARG A 71 7.257 -0.463 0.086 1.00 0.00 H new ATOM 0 HA ARG A 71 6.881 -3.116 -0.545 1.00 0.00 H new ATOM 0 HB2 ARG A 71 7.784 -1.667 1.951 1.00 0.00 H new ATOM 0 HB3 ARG A 71 7.685 -3.417 1.933 1.00 0.00 H new ATOM 0 HG2 ARG A 71 9.145 -3.280 -0.217 1.00 0.00 H new ATOM 0 HG3 ARG A 71 9.463 -1.626 0.265 1.00 0.00 H new ATOM 0 HD2 ARG A 71 9.770 -3.601 2.453 1.00 0.00 H new ATOM 0 HD3 ARG A 71 10.882 -3.836 1.119 1.00 0.00 H new ATOM 0 HE ARG A 71 10.730 -1.050 2.006 1.00 0.00 H new ATOM 0 HH11 ARG A 71 12.234 -4.209 2.540 1.00 0.00 H new ATOM 0 HH12 ARG A 71 13.668 -3.521 3.308 1.00 0.00 H new ATOM 0 HH21 ARG A 71 12.578 -0.184 2.987 1.00 0.00 H new ATOM 0 HH22 ARG A 71 13.861 -1.255 3.559 1.00 0.00 H new ATOM 1037 N GLU A 72 4.647 -2.018 1.569 1.00 0.00 N ATOM 1038 CA GLU A 72 3.384 -2.354 2.201 1.00 0.00 C ATOM 1039 C GLU A 72 2.289 -2.467 1.149 1.00 0.00 C ATOM 1040 O GLU A 72 1.410 -3.317 1.244 1.00 0.00 O ATOM 1041 CB GLU A 72 3.009 -1.318 3.255 1.00 0.00 C ATOM 1042 CG GLU A 72 3.270 -1.787 4.679 1.00 0.00 C ATOM 1043 CD GLU A 72 2.602 -3.113 4.986 1.00 0.00 C ATOM 1044 OE1 GLU A 72 1.355 -3.162 4.995 1.00 0.00 O ATOM 1045 OE2 GLU A 72 3.328 -4.103 5.219 1.00 0.00 O ATOM 0 H GLU A 72 4.909 -1.035 1.638 1.00 0.00 H new ATOM 0 HA GLU A 72 3.493 -3.316 2.701 1.00 0.00 H new ATOM 0 HB2 GLU A 72 3.573 -0.403 3.072 1.00 0.00 H new ATOM 0 HB3 GLU A 72 1.953 -1.068 3.150 1.00 0.00 H new ATOM 0 HG2 GLU A 72 4.345 -1.880 4.836 1.00 0.00 H new ATOM 0 HG3 GLU A 72 2.910 -1.032 5.378 1.00 0.00 H new ATOM 1052 N LEU A 73 2.347 -1.593 0.147 1.00 0.00 N ATOM 1053 CA LEU A 73 1.357 -1.584 -0.924 1.00 0.00 C ATOM 1054 C LEU A 73 1.148 -2.986 -1.496 1.00 0.00 C ATOM 1055 O LEU A 73 0.016 -3.457 -1.593 1.00 0.00 O ATOM 1056 CB LEU A 73 1.788 -0.620 -2.037 1.00 0.00 C ATOM 1057 CG LEU A 73 0.953 -0.675 -3.321 1.00 0.00 C ATOM 1058 CD1 LEU A 73 -0.326 0.131 -3.167 1.00 0.00 C ATOM 1059 CD2 LEU A 73 1.766 -0.164 -4.501 1.00 0.00 C ATOM 0 H LEU A 73 3.071 -0.881 0.055 1.00 0.00 H new ATOM 0 HA LEU A 73 0.410 -1.245 -0.504 1.00 0.00 H new ATOM 0 HB2 LEU A 73 1.754 0.397 -1.646 1.00 0.00 H new ATOM 0 HB3 LEU A 73 2.827 -0.829 -2.291 1.00 0.00 H new ATOM 0 HG LEU A 73 0.680 -1.713 -3.509 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -0.903 0.078 -4.090 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -0.916 -0.277 -2.346 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -0.077 1.171 -2.954 1.00 0.00 H new ATOM 0 HD21 LEU A 73 1.161 -0.209 -5.406 1.00 0.00 H new ATOM 0 HD22 LEU A 73 2.067 0.867 -4.316 1.00 0.00 H new ATOM 0 HD23 LEU A 73 2.654 -0.784 -4.627 1.00 0.00 H new ATOM 1071 N ALA A 74 2.236 -3.649 -1.887 1.00 0.00 N ATOM 1072 CA ALA A 74 2.144 -4.987 -2.459 1.00 0.00 C ATOM 1073 C ALA A 74 1.951 -6.055 -1.387 1.00 0.00 C ATOM 1074 O ALA A 74 1.322 -7.083 -1.636 1.00 0.00 O ATOM 1075 CB ALA A 74 3.387 -5.290 -3.281 1.00 0.00 C ATOM 0 H ALA A 74 3.185 -3.282 -1.818 1.00 0.00 H new ATOM 0 HA ALA A 74 1.266 -5.008 -3.105 1.00 0.00 H new ATOM 0 HB1 ALA A 74 3.308 -6.292 -3.704 1.00 0.00 H new ATOM 0 HB2 ALA A 74 3.477 -4.562 -4.087 1.00 0.00 H new ATOM 0 HB3 ALA A 74 4.268 -5.234 -2.642 1.00 0.00 H new ATOM 1081 N LEU A 75 2.491 -5.818 -0.196 1.00 0.00 N ATOM 1082 CA LEU A 75 2.358 -6.783 0.890 1.00 0.00 C ATOM 1083 C LEU A 75 0.931 -6.802 1.435 1.00 0.00 C ATOM 1084 O LEU A 75 0.455 -7.829 1.922 1.00 0.00 O ATOM 1085 CB LEU A 75 3.344 -6.455 2.013 1.00 0.00 C ATOM 1086 CG LEU A 75 3.718 -7.639 2.910 1.00 0.00 C ATOM 1087 CD1 LEU A 75 5.223 -7.687 3.134 1.00 0.00 C ATOM 1088 CD2 LEU A 75 2.983 -7.554 4.239 1.00 0.00 C ATOM 0 H LEU A 75 3.018 -4.978 0.040 1.00 0.00 H new ATOM 0 HA LEU A 75 2.585 -7.772 0.493 1.00 0.00 H new ATOM 0 HB2 LEU A 75 4.255 -6.051 1.571 1.00 0.00 H new ATOM 0 HB3 LEU A 75 2.916 -5.668 2.634 1.00 0.00 H new ATOM 0 HG LEU A 75 3.417 -8.558 2.408 1.00 0.00 H new ATOM 0 HD11 LEU A 75 5.469 -8.535 3.774 1.00 0.00 H new ATOM 0 HD12 LEU A 75 5.730 -7.796 2.175 1.00 0.00 H new ATOM 0 HD13 LEU A 75 5.549 -6.764 3.614 1.00 0.00 H new ATOM 0 HD21 LEU A 75 3.261 -8.403 4.863 1.00 0.00 H new ATOM 0 HD22 LEU A 75 3.253 -6.627 4.746 1.00 0.00 H new ATOM 0 HD23 LEU A 75 1.908 -7.570 4.062 1.00 0.00 H new