USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 367 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 Single : A 15 THR OG1 : rot 180:sc= -0.601 USER MOD Single : A 16 GLN : amide:sc= -0.627 X(o=-0.63,f=-0.69) USER MOD Single : A 18 GLN : amide:sc= -3.26! C(o=-3.3!,f=-4.4!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 HIS :FLIP no HD1:sc= -0.732 F(o=-1.7,f=-0.73) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= -0.174 K(o=-0.17,f=-2.4!) USER MOD Single : A 56 SER OG : rot 71:sc= 0.376 USER MOD Single : A 57 ASN : amide:sc= -0.246 X(o=-0.25,f=0) USER MOD ----------------------------------------------------------------- ATOM 190 N THR A 15 11.933 -3.192 -3.563 1.00 0.00 N ATOM 191 CA THR A 15 12.609 -2.186 -4.373 1.00 0.00 C ATOM 192 C THR A 15 11.604 -1.280 -5.075 1.00 0.00 C ATOM 193 O THR A 15 10.491 -1.699 -5.388 1.00 0.00 O ATOM 194 CB THR A 15 13.523 -2.836 -5.428 1.00 0.00 C ATOM 195 OG1 THR A 15 12.734 -3.543 -6.391 1.00 0.00 O ATOM 196 CG2 THR A 15 14.510 -3.791 -4.775 1.00 0.00 C ATOM 0 HA THR A 15 13.218 -1.590 -3.694 1.00 0.00 H new ATOM 0 HB THR A 15 14.083 -2.045 -5.927 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.323 -3.952 -7.059 1.00 0.00 H new ATOM 0 HG21 THR A 15 15.145 -4.238 -5.540 1.00 0.00 H new ATOM 0 HG22 THR A 15 15.129 -3.244 -4.064 1.00 0.00 H new ATOM 0 HG23 THR A 15 13.965 -4.577 -4.252 1.00 0.00 H new ATOM 204 N GLN A 16 12.006 -0.037 -5.320 1.00 0.00 N ATOM 205 CA GLN A 16 11.139 0.928 -5.987 1.00 0.00 C ATOM 206 C GLN A 16 10.525 0.329 -7.247 1.00 0.00 C ATOM 207 O GLN A 16 9.359 0.571 -7.556 1.00 0.00 O ATOM 208 CB GLN A 16 11.925 2.192 -6.340 1.00 0.00 C ATOM 209 CG GLN A 16 11.056 3.320 -6.874 1.00 0.00 C ATOM 210 CD GLN A 16 10.869 3.251 -8.377 1.00 0.00 C ATOM 211 OE1 GLN A 16 11.840 3.207 -9.133 1.00 0.00 O ATOM 212 NE2 GLN A 16 9.617 3.239 -8.818 1.00 0.00 N ATOM 0 H GLN A 16 12.925 0.325 -5.067 1.00 0.00 H new ATOM 0 HA GLN A 16 10.333 1.189 -5.301 1.00 0.00 H new ATOM 0 HB2 GLN A 16 12.454 2.541 -5.453 1.00 0.00 H new ATOM 0 HB3 GLN A 16 12.681 1.943 -7.085 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.081 3.283 -6.388 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.507 4.277 -6.611 1.00 0.00 H new ATOM 0 HE21 GLN A 16 8.842 3.277 -8.155 1.00 0.00 H new ATOM 0 HE22 GLN A 16 9.429 3.192 -9.820 1.00 0.00 H new ATOM 221 N GLU A 17 11.318 -0.455 -7.972 1.00 0.00 N ATOM 222 CA GLU A 17 10.852 -1.088 -9.200 1.00 0.00 C ATOM 223 C GLU A 17 9.657 -1.995 -8.924 1.00 0.00 C ATOM 224 O GLU A 17 8.790 -2.174 -9.779 1.00 0.00 O ATOM 225 CB GLU A 17 11.981 -1.893 -9.845 1.00 0.00 C ATOM 226 CG GLU A 17 12.959 -1.044 -10.639 1.00 0.00 C ATOM 227 CD GLU A 17 14.157 -1.835 -11.127 1.00 0.00 C ATOM 228 OE1 GLU A 17 13.956 -2.809 -11.883 1.00 0.00 O ATOM 229 OE2 GLU A 17 15.294 -1.482 -10.753 1.00 0.00 O ATOM 0 H GLU A 17 12.286 -0.667 -7.730 1.00 0.00 H new ATOM 0 HA GLU A 17 10.538 -0.303 -9.888 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.526 -2.427 -9.066 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.548 -2.646 -10.504 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.444 -0.608 -11.495 1.00 0.00 H new ATOM 0 HG3 GLU A 17 13.303 -0.217 -10.018 1.00 0.00 H new ATOM 236 N GLN A 18 9.620 -2.567 -7.725 1.00 0.00 N ATOM 237 CA GLN A 18 8.533 -3.457 -7.336 1.00 0.00 C ATOM 238 C GLN A 18 7.389 -2.675 -6.698 1.00 0.00 C ATOM 239 O GLN A 18 6.217 -2.991 -6.907 1.00 0.00 O ATOM 240 CB GLN A 18 9.041 -4.523 -6.364 1.00 0.00 C ATOM 241 CG GLN A 18 10.169 -5.373 -6.927 1.00 0.00 C ATOM 242 CD GLN A 18 10.748 -6.328 -5.902 1.00 0.00 C ATOM 243 OE1 GLN A 18 10.771 -6.035 -4.706 1.00 0.00 O ATOM 244 NE2 GLN A 18 11.219 -7.479 -6.365 1.00 0.00 N ATOM 0 H GLN A 18 10.330 -2.430 -7.006 1.00 0.00 H new ATOM 0 HA GLN A 18 8.158 -3.944 -8.236 1.00 0.00 H new ATOM 0 HB2 GLN A 18 9.385 -4.036 -5.451 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.212 -5.173 -6.085 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.799 -5.942 -7.780 1.00 0.00 H new ATOM 0 HG3 GLN A 18 10.960 -4.721 -7.298 1.00 0.00 H new ATOM 0 HE21 GLN A 18 11.180 -7.681 -7.364 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.620 -8.162 -5.722 1.00 0.00 H new ATOM 253 N ILE A 19 7.738 -1.654 -5.923 1.00 0.00 N ATOM 254 CA ILE A 19 6.740 -0.826 -5.257 1.00 0.00 C ATOM 255 C ILE A 19 5.832 -0.138 -6.270 1.00 0.00 C ATOM 256 O ILE A 19 4.637 0.032 -6.031 1.00 0.00 O ATOM 257 CB ILE A 19 7.400 0.243 -4.365 1.00 0.00 C ATOM 258 CG1 ILE A 19 8.305 -0.419 -3.325 1.00 0.00 C ATOM 259 CG2 ILE A 19 6.338 1.095 -3.687 1.00 0.00 C ATOM 260 CD1 ILE A 19 9.062 0.571 -2.466 1.00 0.00 C ATOM 0 H ILE A 19 8.704 -1.380 -5.741 1.00 0.00 H new ATOM 0 HA ILE A 19 6.144 -1.491 -4.632 1.00 0.00 H new ATOM 0 HB ILE A 19 8.012 0.892 -4.991 1.00 0.00 H new ATOM 0 HG12 ILE A 19 7.699 -1.058 -2.682 1.00 0.00 H new ATOM 0 HG13 ILE A 19 9.019 -1.066 -3.835 1.00 0.00 H new ATOM 0 HG21 ILE A 19 6.819 1.846 -3.060 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.730 1.590 -4.445 1.00 0.00 H new ATOM 0 HG23 ILE A 19 5.702 0.461 -3.070 1.00 0.00 H new ATOM 0 HD11 ILE A 19 9.684 0.032 -1.751 1.00 0.00 H new ATOM 0 HD12 ILE A 19 9.694 1.193 -3.099 1.00 0.00 H new ATOM 0 HD13 ILE A 19 8.354 1.202 -1.928 1.00 0.00 H new ATOM 272 N GLU A 20 6.408 0.255 -7.402 1.00 0.00 N ATOM 273 CA GLU A 20 5.649 0.924 -8.452 1.00 0.00 C ATOM 274 C GLU A 20 4.547 0.016 -8.990 1.00 0.00 C ATOM 275 O GLU A 20 3.429 0.463 -9.245 1.00 0.00 O ATOM 276 CB GLU A 20 6.577 1.349 -9.591 1.00 0.00 C ATOM 277 CG GLU A 20 7.397 0.206 -10.166 1.00 0.00 C ATOM 278 CD GLU A 20 8.102 0.584 -11.455 1.00 0.00 C ATOM 279 OE1 GLU A 20 9.014 1.436 -11.404 1.00 0.00 O ATOM 280 OE2 GLU A 20 7.742 0.027 -12.512 1.00 0.00 O ATOM 0 H GLU A 20 7.397 0.122 -7.615 1.00 0.00 H new ATOM 0 HA GLU A 20 5.186 1.811 -8.021 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.981 1.794 -10.388 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.253 2.123 -9.228 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.137 -0.111 -9.431 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.745 -0.648 -10.350 1.00 0.00 H new ATOM 287 N ALA A 21 4.872 -1.261 -9.160 1.00 0.00 N ATOM 288 CA ALA A 21 3.910 -2.233 -9.668 1.00 0.00 C ATOM 289 C ALA A 21 3.001 -2.739 -8.552 1.00 0.00 C ATOM 290 O ALA A 21 1.868 -3.149 -8.800 1.00 0.00 O ATOM 291 CB ALA A 21 4.635 -3.397 -10.328 1.00 0.00 C ATOM 0 H ALA A 21 5.793 -1.647 -8.954 1.00 0.00 H new ATOM 0 HA ALA A 21 3.287 -1.737 -10.413 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.905 -4.115 -10.703 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.238 -3.027 -11.157 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.281 -3.884 -9.598 1.00 0.00 H new ATOM 297 N LEU A 22 3.506 -2.705 -7.323 1.00 0.00 N ATOM 298 CA LEU A 22 2.739 -3.160 -6.170 1.00 0.00 C ATOM 299 C LEU A 22 1.719 -2.109 -5.744 1.00 0.00 C ATOM 300 O LEU A 22 0.697 -2.431 -5.139 1.00 0.00 O ATOM 301 CB LEU A 22 3.676 -3.480 -5.003 1.00 0.00 C ATOM 302 CG LEU A 22 4.419 -4.814 -5.086 1.00 0.00 C ATOM 303 CD1 LEU A 22 5.701 -4.761 -4.270 1.00 0.00 C ATOM 304 CD2 LEU A 22 3.527 -5.951 -4.608 1.00 0.00 C ATOM 0 H LEU A 22 4.442 -2.367 -7.100 1.00 0.00 H new ATOM 0 HA LEU A 22 2.203 -4.065 -6.456 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.413 -2.681 -4.925 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.094 -3.468 -4.082 1.00 0.00 H new ATOM 0 HG LEU A 22 4.682 -4.998 -6.128 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.217 -5.719 -4.340 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.346 -3.972 -4.657 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.460 -4.554 -3.227 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.072 -6.893 -4.674 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.234 -5.773 -3.573 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.636 -6.002 -5.234 1.00 0.00 H new ATOM 316 N GLU A 23 2.004 -0.851 -6.067 1.00 0.00 N ATOM 317 CA GLU A 23 1.109 0.247 -5.719 1.00 0.00 C ATOM 318 C GLU A 23 -0.059 0.329 -6.697 1.00 0.00 C ATOM 319 O GLU A 23 -1.205 0.535 -6.298 1.00 0.00 O ATOM 320 CB GLU A 23 1.874 1.573 -5.710 1.00 0.00 C ATOM 321 CG GLU A 23 2.478 1.917 -4.359 1.00 0.00 C ATOM 322 CD GLU A 23 2.619 3.412 -4.147 1.00 0.00 C ATOM 323 OE1 GLU A 23 1.675 4.153 -4.493 1.00 0.00 O ATOM 324 OE2 GLU A 23 3.674 3.842 -3.636 1.00 0.00 O ATOM 0 H GLU A 23 2.846 -0.567 -6.568 1.00 0.00 H new ATOM 0 HA GLU A 23 0.712 0.056 -4.722 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.670 1.529 -6.454 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.199 2.374 -6.012 1.00 0.00 H new ATOM 0 HG2 GLU A 23 1.854 1.499 -3.569 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.458 1.448 -4.273 1.00 0.00 H new ATOM 331 N LYS A 24 0.239 0.164 -7.982 1.00 0.00 N ATOM 332 CA LYS A 24 -0.785 0.218 -9.018 1.00 0.00 C ATOM 333 C LYS A 24 -1.856 -0.842 -8.780 1.00 0.00 C ATOM 334 O LYS A 24 -3.050 -0.566 -8.894 1.00 0.00 O ATOM 335 CB LYS A 24 -0.153 0.019 -10.397 1.00 0.00 C ATOM 336 CG LYS A 24 -0.895 0.732 -11.515 1.00 0.00 C ATOM 337 CD LYS A 24 -0.095 0.728 -12.807 1.00 0.00 C ATOM 338 CE LYS A 24 -0.833 1.453 -13.921 1.00 0.00 C ATOM 339 NZ LYS A 24 -0.453 0.938 -15.265 1.00 0.00 N ATOM 0 H LYS A 24 1.182 -0.008 -8.330 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.256 1.200 -8.979 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.877 0.376 -10.370 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.115 -1.047 -10.620 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.857 0.248 -11.681 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.102 1.760 -11.218 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.871 1.204 -12.639 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.104 -0.300 -13.110 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.908 1.339 -13.779 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.616 2.520 -13.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.978 1.458 -15.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.568 1.070 -15.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.684 -0.074 -15.327 1.00 0.00 H new ATOM 353 N GLU A 25 -1.421 -2.052 -8.447 1.00 0.00 N ATOM 354 CA GLU A 25 -2.345 -3.152 -8.192 1.00 0.00 C ATOM 355 C GLU A 25 -3.221 -2.856 -6.979 1.00 0.00 C ATOM 356 O GLU A 25 -4.384 -3.257 -6.927 1.00 0.00 O ATOM 357 CB GLU A 25 -1.573 -4.455 -7.973 1.00 0.00 C ATOM 358 CG GLU A 25 -2.463 -5.641 -7.640 1.00 0.00 C ATOM 359 CD GLU A 25 -3.609 -5.802 -8.620 1.00 0.00 C ATOM 360 OE1 GLU A 25 -4.674 -5.189 -8.393 1.00 0.00 O ATOM 361 OE2 GLU A 25 -3.442 -6.541 -9.612 1.00 0.00 O ATOM 0 H GLU A 25 -0.436 -2.296 -8.347 1.00 0.00 H new ATOM 0 HA GLU A 25 -2.989 -3.262 -9.065 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.999 -4.683 -8.871 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.856 -4.311 -7.165 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.863 -6.551 -7.635 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.864 -5.519 -6.634 1.00 0.00 H new ATOM 368 N PHE A 26 -2.654 -2.152 -6.004 1.00 0.00 N ATOM 369 CA PHE A 26 -3.383 -1.803 -4.790 1.00 0.00 C ATOM 370 C PHE A 26 -4.449 -0.751 -5.079 1.00 0.00 C ATOM 371 O PHE A 26 -5.586 -0.862 -4.620 1.00 0.00 O ATOM 372 CB PHE A 26 -2.417 -1.287 -3.722 1.00 0.00 C ATOM 373 CG PHE A 26 -3.070 -1.044 -2.391 1.00 0.00 C ATOM 374 CD1 PHE A 26 -4.037 -0.063 -2.248 1.00 0.00 C ATOM 375 CD2 PHE A 26 -2.715 -1.797 -1.284 1.00 0.00 C ATOM 376 CE1 PHE A 26 -4.640 0.162 -1.024 1.00 0.00 C ATOM 377 CE2 PHE A 26 -3.315 -1.576 -0.058 1.00 0.00 C ATOM 378 CZ PHE A 26 -4.277 -0.595 0.072 1.00 0.00 C ATOM 0 H PHE A 26 -1.693 -1.812 -6.031 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.877 -2.702 -4.421 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -1.609 -2.008 -3.595 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.964 -0.359 -4.071 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.323 0.533 -3.102 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -1.962 -2.565 -1.379 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -5.394 0.929 -0.926 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.031 -2.171 0.798 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.745 -0.420 1.029 1.00 0.00 H new ATOM 388 N GLU A 27 -4.073 0.270 -5.843 1.00 0.00 N ATOM 389 CA GLU A 27 -4.998 1.343 -6.192 1.00 0.00 C ATOM 390 C GLU A 27 -6.286 0.780 -6.786 1.00 0.00 C ATOM 391 O GLU A 27 -7.373 1.310 -6.553 1.00 0.00 O ATOM 392 CB GLU A 27 -4.344 2.306 -7.186 1.00 0.00 C ATOM 393 CG GLU A 27 -3.176 3.084 -6.601 1.00 0.00 C ATOM 394 CD GLU A 27 -2.482 3.955 -7.629 1.00 0.00 C ATOM 395 OE1 GLU A 27 -2.188 3.450 -8.733 1.00 0.00 O ATOM 396 OE2 GLU A 27 -2.234 5.141 -7.331 1.00 0.00 O ATOM 0 H GLU A 27 -3.136 0.377 -6.232 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.246 1.885 -5.280 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.997 1.741 -8.051 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -5.095 3.010 -7.545 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.534 3.709 -5.783 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.455 2.385 -6.176 1.00 0.00 H new ATOM 403 N ARG A 28 -6.155 -0.297 -7.554 1.00 0.00 N ATOM 404 CA ARG A 28 -7.307 -0.931 -8.183 1.00 0.00 C ATOM 405 C ARG A 28 -8.036 -1.836 -7.195 1.00 0.00 C ATOM 406 O ARG A 28 -9.262 -1.796 -7.086 1.00 0.00 O ATOM 407 CB ARG A 28 -6.867 -1.740 -9.404 1.00 0.00 C ATOM 408 CG ARG A 28 -7.933 -1.842 -10.483 1.00 0.00 C ATOM 409 CD ARG A 28 -7.950 -0.606 -11.368 1.00 0.00 C ATOM 410 NE ARG A 28 -6.776 -0.537 -12.234 1.00 0.00 N ATOM 411 CZ ARG A 28 -6.323 0.592 -12.769 1.00 0.00 C ATOM 412 NH1 ARG A 28 -6.943 1.739 -12.528 1.00 0.00 N ATOM 413 NH2 ARG A 28 -5.248 0.574 -13.547 1.00 0.00 N ATOM 0 H ARG A 28 -5.263 -0.748 -7.755 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.992 -0.146 -8.504 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.974 -1.283 -9.830 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.589 -2.744 -9.083 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.750 -2.726 -11.094 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.911 -1.972 -10.019 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.852 -0.611 -11.980 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.993 0.286 -10.744 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.277 -1.402 -12.439 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.770 1.756 -11.931 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.593 2.604 -12.940 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.769 -0.307 -13.735 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.901 1.441 -13.957 1.00 0.00 H new ATOM 427 N THR A 29 -7.274 -2.654 -6.476 1.00 0.00 N ATOM 428 CA THR A 29 -7.846 -3.571 -5.498 1.00 0.00 C ATOM 429 C THR A 29 -6.922 -3.742 -4.298 1.00 0.00 C ATOM 430 O THR A 29 -5.751 -4.092 -4.448 1.00 0.00 O ATOM 431 CB THR A 29 -8.124 -4.953 -6.119 1.00 0.00 C ATOM 432 OG1 THR A 29 -8.678 -5.830 -5.132 1.00 0.00 O ATOM 433 CG2 THR A 29 -6.848 -5.558 -6.685 1.00 0.00 C ATOM 0 H THR A 29 -6.258 -2.700 -6.553 1.00 0.00 H new ATOM 0 HA THR A 29 -8.788 -3.133 -5.168 1.00 0.00 H new ATOM 0 HB THR A 29 -8.838 -4.825 -6.933 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.854 -6.706 -5.534 1.00 0.00 H new ATOM 0 HG21 THR A 29 -7.069 -6.534 -7.118 1.00 0.00 H new ATOM 0 HG22 THR A 29 -6.445 -4.901 -7.456 1.00 0.00 H new ATOM 0 HG23 THR A 29 -6.115 -5.673 -5.887 1.00 0.00 H new ATOM 441 N HIS A 30 -7.456 -3.493 -3.105 1.00 0.00 N ATOM 442 CA HIS A 30 -6.678 -3.621 -1.879 1.00 0.00 C ATOM 443 C HIS A 30 -6.417 -5.088 -1.551 1.00 0.00 C ATOM 444 O HIS A 30 -5.558 -5.408 -0.730 1.00 0.00 O ATOM 445 CB HIS A 30 -7.407 -2.948 -0.715 1.00 0.00 C ATOM 446 CG HIS A 30 -7.639 -1.483 -0.921 1.00 0.00 C ATOM 447 ND1 HIS A 30 -7.505 -0.712 -2.025 1.00 0.00 N flip ATOM 448 CD2 HIS A 30 -8.061 -0.640 0.085 1.00 0.00 C flip ATOM 449 CE1 HIS A 30 -7.845 0.571 -1.669 1.00 0.00 C flip ATOM 450 NE2 HIS A 30 -8.178 0.587 -0.392 1.00 0.00 N flip ATOM 0 H HIS A 30 -8.423 -3.202 -2.963 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.719 -3.126 -2.033 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -8.367 -3.442 -0.564 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.828 -3.091 0.197 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -8.264 -0.936 1.104 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -7.840 1.427 -2.327 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -8.475 1.407 0.137 1.00 0.00 H new ATOM 459 N TYR A 31 -7.166 -5.975 -2.198 1.00 0.00 N ATOM 460 CA TYR A 31 -7.017 -7.408 -1.972 1.00 0.00 C ATOM 461 C TYR A 31 -6.874 -8.155 -3.294 1.00 0.00 C ATOM 462 O TYR A 31 -7.830 -8.723 -3.823 1.00 0.00 O ATOM 463 CB TYR A 31 -8.218 -7.951 -1.195 1.00 0.00 C ATOM 464 CG TYR A 31 -8.522 -7.175 0.066 1.00 0.00 C ATOM 465 CD1 TYR A 31 -7.569 -7.036 1.067 1.00 0.00 C ATOM 466 CD2 TYR A 31 -9.764 -6.581 0.259 1.00 0.00 C ATOM 467 CE1 TYR A 31 -7.842 -6.329 2.222 1.00 0.00 C ATOM 468 CE2 TYR A 31 -10.046 -5.872 1.410 1.00 0.00 C ATOM 469 CZ TYR A 31 -9.083 -5.748 2.389 1.00 0.00 C ATOM 470 OH TYR A 31 -9.361 -5.044 3.537 1.00 0.00 O ATOM 0 H TYR A 31 -7.881 -5.727 -2.882 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.112 -7.565 -1.386 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -9.095 -7.936 -1.841 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -8.031 -8.993 -0.935 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -6.597 -7.489 0.940 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -10.522 -6.676 -0.505 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -7.089 -6.231 2.990 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -11.016 -5.417 1.543 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.277 -4.699 3.495 1.00 0.00 H new ATOM 480 N PRO A 32 -5.650 -8.157 -3.842 1.00 0.00 N ATOM 481 CA PRO A 32 -5.350 -8.831 -5.109 1.00 0.00 C ATOM 482 C PRO A 32 -5.402 -10.349 -4.984 1.00 0.00 C ATOM 483 O PRO A 32 -4.451 -10.977 -4.517 1.00 0.00 O ATOM 484 CB PRO A 32 -3.926 -8.369 -5.428 1.00 0.00 C ATOM 485 CG PRO A 32 -3.333 -8.030 -4.105 1.00 0.00 C ATOM 486 CD PRO A 32 -4.464 -7.501 -3.268 1.00 0.00 C ATOM 0 HA PRO A 32 -6.076 -8.585 -5.884 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -3.358 -9.154 -5.927 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -3.930 -7.506 -6.093 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -2.883 -8.908 -3.642 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -2.544 -7.285 -4.210 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.336 -7.752 -2.215 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.536 -6.415 -3.330 1.00 0.00 H new ATOM 494 N ASP A 33 -6.518 -10.935 -5.405 1.00 0.00 N ATOM 495 CA ASP A 33 -6.694 -12.381 -5.340 1.00 0.00 C ATOM 496 C ASP A 33 -5.495 -13.102 -5.951 1.00 0.00 C ATOM 497 O ASP A 33 -4.597 -12.471 -6.508 1.00 0.00 O ATOM 498 CB ASP A 33 -7.976 -12.793 -6.066 1.00 0.00 C ATOM 499 CG ASP A 33 -9.171 -11.959 -5.648 1.00 0.00 C ATOM 500 OD1 ASP A 33 -9.207 -10.760 -5.993 1.00 0.00 O ATOM 501 OD2 ASP A 33 -10.070 -12.507 -4.974 1.00 0.00 O ATOM 0 H ASP A 33 -7.314 -10.431 -5.795 1.00 0.00 H new ATOM 0 HA ASP A 33 -6.772 -12.666 -4.291 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -7.828 -12.697 -7.142 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.182 -13.844 -5.865 1.00 0.00 H new ATOM 506 N VAL A 34 -5.489 -14.426 -5.841 1.00 0.00 N ATOM 507 CA VAL A 34 -4.401 -15.233 -6.383 1.00 0.00 C ATOM 508 C VAL A 34 -4.124 -14.876 -7.839 1.00 0.00 C ATOM 509 O VAL A 34 -2.972 -14.826 -8.269 1.00 0.00 O ATOM 510 CB VAL A 34 -4.716 -16.737 -6.285 1.00 0.00 C ATOM 511 CG1 VAL A 34 -5.981 -17.070 -7.060 1.00 0.00 C ATOM 512 CG2 VAL A 34 -3.539 -17.560 -6.787 1.00 0.00 C ATOM 0 H VAL A 34 -6.225 -14.963 -5.382 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.516 -15.015 -5.785 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.885 -16.988 -5.238 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.187 -18.137 -6.979 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.819 -16.506 -6.649 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.846 -16.805 -8.109 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.778 -18.621 -6.711 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.336 -17.307 -7.828 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.659 -17.342 -6.182 1.00 0.00 H new ATOM 522 N PHE A 35 -5.189 -14.629 -8.594 1.00 0.00 N ATOM 523 CA PHE A 35 -5.062 -14.277 -10.003 1.00 0.00 C ATOM 524 C PHE A 35 -4.279 -12.978 -10.171 1.00 0.00 C ATOM 525 O PHE A 35 -3.708 -12.717 -11.229 1.00 0.00 O ATOM 526 CB PHE A 35 -6.445 -14.139 -10.644 1.00 0.00 C ATOM 527 CG PHE A 35 -7.048 -15.451 -11.056 1.00 0.00 C ATOM 528 CD1 PHE A 35 -6.328 -16.348 -11.827 1.00 0.00 C ATOM 529 CD2 PHE A 35 -8.337 -15.787 -10.673 1.00 0.00 C ATOM 530 CE1 PHE A 35 -6.880 -17.557 -12.207 1.00 0.00 C ATOM 531 CE2 PHE A 35 -8.894 -16.993 -11.050 1.00 0.00 C ATOM 532 CZ PHE A 35 -8.165 -17.879 -11.820 1.00 0.00 C ATOM 0 H PHE A 35 -6.150 -14.666 -8.254 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.516 -15.077 -10.503 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.115 -13.645 -9.940 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.369 -13.493 -11.518 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -5.323 -16.100 -12.135 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -8.912 -15.098 -10.073 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -6.306 -18.249 -12.806 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.899 -17.244 -10.743 1.00 0.00 H new ATOM 0 HZ PHE A 35 -8.600 -18.821 -12.118 1.00 0.00 H new ATOM 542 N ALA A 36 -4.259 -12.166 -9.119 1.00 0.00 N ATOM 543 CA ALA A 36 -3.546 -10.895 -9.148 1.00 0.00 C ATOM 544 C ALA A 36 -2.128 -11.049 -8.606 1.00 0.00 C ATOM 545 O ALA A 36 -1.164 -10.611 -9.234 1.00 0.00 O ATOM 546 CB ALA A 36 -4.307 -9.845 -8.352 1.00 0.00 C ATOM 0 H ALA A 36 -4.729 -12.366 -8.236 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.477 -10.568 -10.186 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -3.763 -8.901 -8.382 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -5.298 -9.707 -8.785 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -4.406 -10.174 -7.318 1.00 0.00 H new ATOM 552 N ARG A 37 -2.011 -11.670 -7.437 1.00 0.00 N ATOM 553 CA ARG A 37 -0.712 -11.879 -6.811 1.00 0.00 C ATOM 554 C ARG A 37 0.203 -12.697 -7.715 1.00 0.00 C ATOM 555 O ARG A 37 1.405 -12.439 -7.797 1.00 0.00 O ATOM 556 CB ARG A 37 -0.879 -12.584 -5.463 1.00 0.00 C ATOM 557 CG ARG A 37 -1.271 -11.650 -4.331 1.00 0.00 C ATOM 558 CD ARG A 37 -0.756 -12.152 -2.990 1.00 0.00 C ATOM 559 NE ARG A 37 -1.549 -13.269 -2.484 1.00 0.00 N ATOM 560 CZ ARG A 37 -2.771 -13.135 -1.981 1.00 0.00 C ATOM 561 NH1 ARG A 37 -3.338 -11.939 -1.918 1.00 0.00 N ATOM 562 NH2 ARG A 37 -3.429 -14.200 -1.540 1.00 0.00 N ATOM 0 H ARG A 37 -2.800 -12.037 -6.905 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.254 -10.903 -6.649 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.637 -13.361 -5.561 1.00 0.00 H new ATOM 0 HB3 ARG A 37 0.056 -13.082 -5.205 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.873 -10.654 -4.525 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.356 -11.557 -4.294 1.00 0.00 H new ATOM 0 HD2 ARG A 37 0.284 -12.463 -3.094 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.774 -11.337 -2.266 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.142 -14.204 -2.519 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -2.836 -11.118 -2.256 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -4.277 -11.839 -1.531 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -2.996 -15.122 -1.587 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -4.367 -14.096 -1.154 1.00 0.00 H new ATOM 576 N GLU A 38 -0.372 -13.685 -8.394 1.00 0.00 N ATOM 577 CA GLU A 38 0.393 -14.542 -9.292 1.00 0.00 C ATOM 578 C GLU A 38 0.940 -13.742 -10.471 1.00 0.00 C ATOM 579 O GLU A 38 2.149 -13.714 -10.707 1.00 0.00 O ATOM 580 CB GLU A 38 -0.480 -15.691 -9.802 1.00 0.00 C ATOM 581 CG GLU A 38 -0.637 -16.825 -8.803 1.00 0.00 C ATOM 582 CD GLU A 38 -1.027 -18.134 -9.463 1.00 0.00 C ATOM 583 OE1 GLU A 38 -0.690 -18.321 -10.651 1.00 0.00 O ATOM 584 OE2 GLU A 38 -1.668 -18.969 -8.791 1.00 0.00 O ATOM 0 H GLU A 38 -1.365 -13.912 -8.339 1.00 0.00 H new ATOM 0 HA GLU A 38 1.233 -14.954 -8.733 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.466 -15.302 -10.056 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.047 -16.085 -10.721 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.300 -16.960 -8.262 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.394 -16.554 -8.067 1.00 0.00 H new ATOM 591 N ARG A 39 0.044 -13.095 -11.208 1.00 0.00 N ATOM 592 CA ARG A 39 0.436 -12.297 -12.363 1.00 0.00 C ATOM 593 C ARG A 39 1.491 -11.264 -11.976 1.00 0.00 C ATOM 594 O ARG A 39 2.478 -11.072 -12.689 1.00 0.00 O ATOM 595 CB ARG A 39 -0.783 -11.596 -12.964 1.00 0.00 C ATOM 596 CG ARG A 39 -1.514 -12.432 -14.003 1.00 0.00 C ATOM 597 CD ARG A 39 -0.966 -12.188 -15.400 1.00 0.00 C ATOM 598 NE ARG A 39 0.199 -13.021 -15.684 1.00 0.00 N ATOM 599 CZ ARG A 39 0.680 -13.222 -16.905 1.00 0.00 C ATOM 600 NH1 ARG A 39 0.098 -12.651 -17.951 1.00 0.00 N ATOM 601 NH2 ARG A 39 1.745 -13.993 -17.082 1.00 0.00 N ATOM 0 H ARG A 39 -0.959 -13.108 -11.026 1.00 0.00 H new ATOM 0 HA ARG A 39 0.864 -12.968 -13.108 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.476 -11.340 -12.163 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.464 -10.660 -13.422 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.419 -13.489 -13.753 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.577 -12.193 -13.981 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -1.745 -12.391 -16.135 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -0.695 -11.138 -15.505 1.00 0.00 H new ATOM 0 HE ARG A 39 0.670 -13.474 -14.901 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -0.720 -12.057 -17.818 1.00 0.00 H new ATOM 0 HH12 ARG A 39 0.469 -12.806 -18.889 1.00 0.00 H new ATOM 0 HH21 ARG A 39 2.196 -14.432 -16.279 1.00 0.00 H new ATOM 0 HH22 ARG A 39 2.113 -14.146 -18.021 1.00 0.00 H new ATOM 615 N LEU A 40 1.275 -10.601 -10.846 1.00 0.00 N ATOM 616 CA LEU A 40 2.206 -9.586 -10.365 1.00 0.00 C ATOM 617 C LEU A 40 3.528 -10.217 -9.941 1.00 0.00 C ATOM 618 O LEU A 40 4.600 -9.669 -10.200 1.00 0.00 O ATOM 619 CB LEU A 40 1.594 -8.820 -9.191 1.00 0.00 C ATOM 620 CG LEU A 40 2.039 -7.365 -9.033 1.00 0.00 C ATOM 621 CD1 LEU A 40 1.118 -6.439 -9.809 1.00 0.00 C ATOM 622 CD2 LEU A 40 2.076 -6.975 -7.563 1.00 0.00 C ATOM 0 H LEU A 40 0.464 -10.748 -10.245 1.00 0.00 H new ATOM 0 HA LEU A 40 2.402 -8.891 -11.182 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.509 -8.838 -9.298 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.833 -9.354 -8.271 1.00 0.00 H new ATOM 0 HG LEU A 40 3.046 -7.267 -9.439 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.450 -5.408 -9.685 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.143 -6.703 -10.866 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.100 -6.540 -9.433 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.395 -5.937 -7.470 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.082 -7.090 -7.131 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.778 -7.619 -7.033 1.00 0.00 H new ATOM 634 N ALA A 41 3.446 -11.373 -9.291 1.00 0.00 N ATOM 635 CA ALA A 41 4.636 -12.081 -8.836 1.00 0.00 C ATOM 636 C ALA A 41 5.699 -12.125 -9.927 1.00 0.00 C ATOM 637 O ALA A 41 6.895 -12.065 -9.644 1.00 0.00 O ATOM 638 CB ALA A 41 4.273 -13.491 -8.392 1.00 0.00 C ATOM 0 H ALA A 41 2.567 -11.840 -9.068 1.00 0.00 H new ATOM 0 HA ALA A 41 5.049 -11.539 -7.985 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.171 -14.009 -8.055 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.554 -13.441 -7.574 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.834 -14.034 -9.229 1.00 0.00 H new ATOM 644 N ALA A 42 5.256 -12.231 -11.175 1.00 0.00 N ATOM 645 CA ALA A 42 6.170 -12.281 -12.309 1.00 0.00 C ATOM 646 C ALA A 42 6.426 -10.887 -12.871 1.00 0.00 C ATOM 647 O ALA A 42 7.390 -10.669 -13.606 1.00 0.00 O ATOM 648 CB ALA A 42 5.617 -13.196 -13.393 1.00 0.00 C ATOM 0 H ALA A 42 4.269 -12.284 -11.427 1.00 0.00 H new ATOM 0 HA ALA A 42 7.121 -12.683 -11.959 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.310 -13.224 -14.234 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.493 -14.202 -12.992 1.00 0.00 H new ATOM 0 HB3 ALA A 42 4.652 -12.818 -13.731 1.00 0.00 H new ATOM 654 N LYS A 43 5.557 -9.945 -12.521 1.00 0.00 N ATOM 655 CA LYS A 43 5.689 -8.570 -12.989 1.00 0.00 C ATOM 656 C LYS A 43 6.760 -7.826 -12.199 1.00 0.00 C ATOM 657 O LYS A 43 7.468 -6.978 -12.742 1.00 0.00 O ATOM 658 CB LYS A 43 4.350 -7.838 -12.868 1.00 0.00 C ATOM 659 CG LYS A 43 4.401 -6.396 -13.343 1.00 0.00 C ATOM 660 CD LYS A 43 3.060 -5.946 -13.900 1.00 0.00 C ATOM 661 CE LYS A 43 2.164 -5.379 -12.809 1.00 0.00 C ATOM 662 NZ LYS A 43 1.241 -4.337 -13.335 1.00 0.00 N ATOM 0 H LYS A 43 4.753 -10.108 -11.915 1.00 0.00 H new ATOM 0 HA LYS A 43 5.989 -8.597 -14.037 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.598 -8.376 -13.445 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.027 -7.858 -11.827 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.688 -5.749 -12.514 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.169 -6.291 -14.110 1.00 0.00 H new ATOM 0 HD2 LYS A 43 3.220 -5.191 -14.670 1.00 0.00 H new ATOM 0 HD3 LYS A 43 2.562 -6.789 -14.379 1.00 0.00 H new ATOM 0 HE2 LYS A 43 1.584 -6.185 -12.360 1.00 0.00 H new ATOM 0 HE3 LYS A 43 2.781 -4.952 -12.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 0.648 -3.976 -12.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.795 -3.555 -13.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 0.635 -4.750 -14.072 1.00 0.00 H new ATOM 676 N ILE A 44 6.874 -8.150 -10.915 1.00 0.00 N ATOM 677 CA ILE A 44 7.861 -7.514 -10.052 1.00 0.00 C ATOM 678 C ILE A 44 8.920 -8.514 -9.598 1.00 0.00 C ATOM 679 O ILE A 44 9.876 -8.152 -8.912 1.00 0.00 O ATOM 680 CB ILE A 44 7.202 -6.883 -8.812 1.00 0.00 C ATOM 681 CG1 ILE A 44 6.146 -7.827 -8.233 1.00 0.00 C ATOM 682 CG2 ILE A 44 6.582 -5.540 -9.167 1.00 0.00 C ATOM 683 CD1 ILE A 44 5.448 -7.276 -7.009 1.00 0.00 C ATOM 0 H ILE A 44 6.295 -8.849 -10.450 1.00 0.00 H new ATOM 0 HA ILE A 44 8.335 -6.728 -10.640 1.00 0.00 H new ATOM 0 HB ILE A 44 7.969 -6.718 -8.055 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.402 -8.041 -9.000 1.00 0.00 H new ATOM 0 HG13 ILE A 44 6.619 -8.774 -7.976 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.120 -5.107 -8.280 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.356 -4.868 -9.538 1.00 0.00 H new ATOM 0 HG23 ILE A 44 5.825 -5.681 -9.938 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.713 -7.998 -6.653 1.00 0.00 H new ATOM 0 HD12 ILE A 44 6.182 -7.089 -6.225 1.00 0.00 H new ATOM 0 HD13 ILE A 44 4.945 -6.344 -7.266 1.00 0.00 H new ATOM 695 N ASP A 45 8.744 -9.771 -9.987 1.00 0.00 N ATOM 696 CA ASP A 45 9.686 -10.823 -9.624 1.00 0.00 C ATOM 697 C ASP A 45 9.686 -11.054 -8.116 1.00 0.00 C ATOM 698 O ASP A 45 10.742 -11.210 -7.501 1.00 0.00 O ATOM 699 CB ASP A 45 11.094 -10.463 -10.097 1.00 0.00 C ATOM 700 CG ASP A 45 11.935 -11.689 -10.398 1.00 0.00 C ATOM 701 OD1 ASP A 45 11.351 -12.746 -10.713 1.00 0.00 O ATOM 702 OD2 ASP A 45 13.177 -11.589 -10.317 1.00 0.00 O ATOM 0 H ASP A 45 7.957 -10.087 -10.554 1.00 0.00 H new ATOM 0 HA ASP A 45 9.372 -11.744 -10.115 1.00 0.00 H new ATOM 0 HB2 ASP A 45 11.026 -9.844 -10.991 1.00 0.00 H new ATOM 0 HB3 ASP A 45 11.589 -9.865 -9.332 1.00 0.00 H new ATOM 707 N LEU A 46 8.495 -11.075 -7.525 1.00 0.00 N ATOM 708 CA LEU A 46 8.358 -11.286 -6.088 1.00 0.00 C ATOM 709 C LEU A 46 7.480 -12.498 -5.797 1.00 0.00 C ATOM 710 O LEU A 46 6.578 -12.840 -6.562 1.00 0.00 O ATOM 711 CB LEU A 46 7.766 -10.041 -5.424 1.00 0.00 C ATOM 712 CG LEU A 46 8.758 -8.935 -5.065 1.00 0.00 C ATOM 713 CD1 LEU A 46 8.022 -7.655 -4.700 1.00 0.00 C ATOM 714 CD2 LEU A 46 9.661 -9.378 -3.923 1.00 0.00 C ATOM 0 H LEU A 46 7.612 -10.949 -8.019 1.00 0.00 H new ATOM 0 HA LEU A 46 9.350 -11.472 -5.677 1.00 0.00 H new ATOM 0 HB2 LEU A 46 7.012 -9.622 -6.090 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.251 -10.349 -4.514 1.00 0.00 H new ATOM 0 HG LEU A 46 9.381 -8.735 -5.937 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.745 -6.879 -4.447 1.00 0.00 H new ATOM 0 HD12 LEU A 46 7.419 -7.328 -5.547 1.00 0.00 H new ATOM 0 HD13 LEU A 46 7.374 -7.840 -3.843 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.361 -8.578 -3.681 1.00 0.00 H new ATOM 0 HD22 LEU A 46 9.054 -9.607 -3.047 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.216 -10.267 -4.222 1.00 0.00 H new ATOM 726 N PRO A 47 7.746 -13.164 -4.664 1.00 0.00 N ATOM 727 CA PRO A 47 6.988 -14.347 -4.244 1.00 0.00 C ATOM 728 C PRO A 47 5.563 -14.004 -3.824 1.00 0.00 C ATOM 729 O PRO A 47 5.338 -13.044 -3.087 1.00 0.00 O ATOM 730 CB PRO A 47 7.787 -14.873 -3.048 1.00 0.00 C ATOM 731 CG PRO A 47 8.500 -13.679 -2.513 1.00 0.00 C ATOM 732 CD PRO A 47 8.806 -12.812 -3.704 1.00 0.00 C ATOM 0 HA PRO A 47 6.879 -15.070 -5.053 1.00 0.00 H new ATOM 0 HB2 PRO A 47 7.131 -15.312 -2.296 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.489 -15.650 -3.352 1.00 0.00 H new ATOM 0 HG2 PRO A 47 7.881 -13.146 -1.791 1.00 0.00 H new ATOM 0 HG3 PRO A 47 9.415 -13.970 -1.996 1.00 0.00 H new ATOM 0 HD2 PRO A 47 8.780 -11.753 -3.447 1.00 0.00 H new ATOM 0 HD3 PRO A 47 9.798 -13.018 -4.107 1.00 0.00 H new ATOM 740 N GLU A 48 4.605 -14.795 -4.296 1.00 0.00 N ATOM 741 CA GLU A 48 3.202 -14.574 -3.969 1.00 0.00 C ATOM 742 C GLU A 48 3.026 -14.319 -2.474 1.00 0.00 C ATOM 743 O GLU A 48 2.046 -13.707 -2.049 1.00 0.00 O ATOM 744 CB GLU A 48 2.360 -15.777 -4.395 1.00 0.00 C ATOM 745 CG GLU A 48 0.932 -15.418 -4.774 1.00 0.00 C ATOM 746 CD GLU A 48 0.019 -16.628 -4.822 1.00 0.00 C ATOM 747 OE1 GLU A 48 -0.155 -17.281 -3.771 1.00 0.00 O ATOM 748 OE2 GLU A 48 -0.521 -16.921 -5.908 1.00 0.00 O ATOM 0 H GLU A 48 4.775 -15.595 -4.906 1.00 0.00 H new ATOM 0 HA GLU A 48 2.863 -13.692 -4.513 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.841 -16.264 -5.244 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.340 -16.502 -3.581 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.539 -14.699 -4.055 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.931 -14.928 -5.748 1.00 0.00 H new ATOM 755 N ALA A 49 3.981 -14.794 -1.683 1.00 0.00 N ATOM 756 CA ALA A 49 3.934 -14.617 -0.236 1.00 0.00 C ATOM 757 C ALA A 49 4.277 -13.184 0.154 1.00 0.00 C ATOM 758 O ALA A 49 3.658 -12.609 1.049 1.00 0.00 O ATOM 759 CB ALA A 49 4.880 -15.593 0.447 1.00 0.00 C ATOM 0 H ALA A 49 4.797 -15.305 -2.019 1.00 0.00 H new ATOM 0 HA ALA A 49 2.916 -14.822 0.096 1.00 0.00 H new ATOM 0 HB1 ALA A 49 4.834 -15.449 1.526 1.00 0.00 H new ATOM 0 HB2 ALA A 49 4.587 -16.614 0.204 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.898 -15.416 0.100 1.00 0.00 H new ATOM 765 N ARG A 50 5.269 -12.614 -0.523 1.00 0.00 N ATOM 766 CA ARG A 50 5.696 -11.248 -0.246 1.00 0.00 C ATOM 767 C ARG A 50 4.568 -10.258 -0.521 1.00 0.00 C ATOM 768 O ARG A 50 4.202 -9.464 0.345 1.00 0.00 O ATOM 769 CB ARG A 50 6.920 -10.892 -1.093 1.00 0.00 C ATOM 770 CG ARG A 50 8.242 -11.232 -0.426 1.00 0.00 C ATOM 771 CD ARG A 50 8.756 -10.074 0.417 1.00 0.00 C ATOM 772 NE ARG A 50 9.843 -10.482 1.302 1.00 0.00 N ATOM 773 CZ ARG A 50 10.229 -9.780 2.362 1.00 0.00 C ATOM 774 NH1 ARG A 50 9.619 -8.643 2.668 1.00 0.00 N ATOM 775 NH2 ARG A 50 11.227 -10.216 3.120 1.00 0.00 N ATOM 0 H ARG A 50 5.792 -13.077 -1.267 1.00 0.00 H new ATOM 0 HA ARG A 50 5.962 -11.184 0.809 1.00 0.00 H new ATOM 0 HB2 ARG A 50 6.858 -11.418 -2.046 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.899 -9.825 -1.316 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.117 -12.114 0.203 1.00 0.00 H new ATOM 0 HG3 ARG A 50 8.980 -11.485 -1.187 1.00 0.00 H new ATOM 0 HD2 ARG A 50 9.102 -9.275 -0.238 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.938 -9.667 1.011 1.00 0.00 H new ATOM 0 HE ARG A 50 10.332 -11.353 1.096 1.00 0.00 H new ATOM 0 HH11 ARG A 50 8.851 -8.305 2.089 1.00 0.00 H new ATOM 0 HH12 ARG A 50 9.918 -8.107 3.483 1.00 0.00 H new ATOM 0 HH21 ARG A 50 11.698 -11.091 2.889 1.00 0.00 H new ATOM 0 HH22 ARG A 50 11.523 -9.677 3.934 1.00 0.00 H new ATOM 789 N ILE A 51 4.023 -10.312 -1.732 1.00 0.00 N ATOM 790 CA ILE A 51 2.937 -9.421 -2.120 1.00 0.00 C ATOM 791 C ILE A 51 1.898 -9.305 -1.010 1.00 0.00 C ATOM 792 O ILE A 51 1.470 -8.206 -0.662 1.00 0.00 O ATOM 793 CB ILE A 51 2.244 -9.906 -3.408 1.00 0.00 C ATOM 794 CG1 ILE A 51 3.215 -9.844 -4.590 1.00 0.00 C ATOM 795 CG2 ILE A 51 1.005 -9.071 -3.689 1.00 0.00 C ATOM 796 CD1 ILE A 51 2.810 -10.724 -5.750 1.00 0.00 C ATOM 0 H ILE A 51 4.316 -10.963 -2.461 1.00 0.00 H new ATOM 0 HA ILE A 51 3.381 -8.442 -2.302 1.00 0.00 H new ATOM 0 HB ILE A 51 1.936 -10.942 -3.269 1.00 0.00 H new ATOM 0 HG12 ILE A 51 3.289 -8.813 -4.935 1.00 0.00 H new ATOM 0 HG13 ILE A 51 4.208 -10.139 -4.250 1.00 0.00 H new ATOM 0 HG21 ILE A 51 0.527 -9.426 -4.602 1.00 0.00 H new ATOM 0 HG22 ILE A 51 0.308 -9.162 -2.855 1.00 0.00 H new ATOM 0 HG23 ILE A 51 1.290 -8.026 -3.811 1.00 0.00 H new ATOM 0 HD11 ILE A 51 3.543 -10.630 -6.551 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.764 -11.762 -5.420 1.00 0.00 H new ATOM 0 HD13 ILE A 51 1.831 -10.416 -6.116 1.00 0.00 H new ATOM 808 N GLN A 52 1.498 -10.446 -0.459 1.00 0.00 N ATOM 809 CA GLN A 52 0.510 -10.472 0.613 1.00 0.00 C ATOM 810 C GLN A 52 0.891 -9.503 1.728 1.00 0.00 C ATOM 811 O GLN A 52 0.091 -8.658 2.130 1.00 0.00 O ATOM 812 CB GLN A 52 0.374 -11.888 1.176 1.00 0.00 C ATOM 813 CG GLN A 52 0.518 -12.977 0.125 1.00 0.00 C ATOM 814 CD GLN A 52 -0.285 -14.218 0.459 1.00 0.00 C ATOM 815 OE1 GLN A 52 -1.121 -14.208 1.363 1.00 0.00 O ATOM 816 NE2 GLN A 52 -0.036 -15.299 -0.271 1.00 0.00 N ATOM 0 H GLN A 52 1.843 -11.365 -0.737 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.448 -10.160 0.197 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.129 -12.037 1.948 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -0.598 -11.986 1.658 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.196 -12.589 -0.841 1.00 0.00 H new ATOM 0 HG3 GLN A 52 1.570 -13.245 0.026 1.00 0.00 H new ATOM 0 HE21 GLN A 52 0.665 -15.264 -1.011 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -0.546 -16.164 -0.092 1.00 0.00 H new ATOM 825 N VAL A 53 2.117 -9.632 2.223 1.00 0.00 N ATOM 826 CA VAL A 53 2.605 -8.767 3.291 1.00 0.00 C ATOM 827 C VAL A 53 2.587 -7.303 2.865 1.00 0.00 C ATOM 828 O VAL A 53 1.910 -6.477 3.475 1.00 0.00 O ATOM 829 CB VAL A 53 4.036 -9.150 3.715 1.00 0.00 C ATOM 830 CG1 VAL A 53 4.481 -8.316 4.907 1.00 0.00 C ATOM 831 CG2 VAL A 53 4.116 -10.635 4.033 1.00 0.00 C ATOM 0 H VAL A 53 2.791 -10.327 1.902 1.00 0.00 H new ATOM 0 HA VAL A 53 1.934 -8.903 4.139 1.00 0.00 H new ATOM 0 HB VAL A 53 4.711 -8.942 2.885 1.00 0.00 H new ATOM 0 HG11 VAL A 53 5.494 -8.600 5.192 1.00 0.00 H new ATOM 0 HG12 VAL A 53 4.463 -7.260 4.639 1.00 0.00 H new ATOM 0 HG13 VAL A 53 3.806 -8.490 5.745 1.00 0.00 H new ATOM 0 HG21 VAL A 53 5.133 -10.889 4.331 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.430 -10.870 4.847 1.00 0.00 H new ATOM 0 HG23 VAL A 53 3.842 -11.212 3.150 1.00 0.00 H new ATOM 841 N TRP A 54 3.336 -6.991 1.814 1.00 0.00 N ATOM 842 CA TRP A 54 3.407 -5.626 1.304 1.00 0.00 C ATOM 843 C TRP A 54 2.025 -4.981 1.281 1.00 0.00 C ATOM 844 O TRP A 54 1.873 -3.803 1.605 1.00 0.00 O ATOM 845 CB TRP A 54 4.012 -5.615 -0.101 1.00 0.00 C ATOM 846 CG TRP A 54 4.268 -4.234 -0.626 1.00 0.00 C ATOM 847 CD1 TRP A 54 5.456 -3.561 -0.618 1.00 0.00 C ATOM 848 CD2 TRP A 54 3.313 -3.359 -1.235 1.00 0.00 C ATOM 849 NE1 TRP A 54 5.298 -2.320 -1.185 1.00 0.00 N ATOM 850 CE2 TRP A 54 3.993 -2.172 -1.573 1.00 0.00 C ATOM 851 CE3 TRP A 54 1.951 -3.462 -1.531 1.00 0.00 C ATOM 852 CZ2 TRP A 54 3.354 -1.098 -2.188 1.00 0.00 C ATOM 853 CZ3 TRP A 54 1.318 -2.397 -2.142 1.00 0.00 C ATOM 854 CH2 TRP A 54 2.020 -1.227 -2.466 1.00 0.00 C ATOM 0 H TRP A 54 3.903 -7.664 1.298 1.00 0.00 H new ATOM 0 HA TRP A 54 4.046 -5.048 1.971 1.00 0.00 H new ATOM 0 HB2 TRP A 54 4.949 -6.171 -0.090 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.340 -6.136 -0.783 1.00 0.00 H new ATOM 0 HD1 TRP A 54 6.384 -3.948 -0.224 1.00 0.00 H new ATOM 0 HE1 TRP A 54 6.033 -1.622 -1.299 1.00 0.00 H new ATOM 0 HE3 TRP A 54 1.402 -4.359 -1.286 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.892 -0.195 -2.437 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.265 -2.467 -2.374 1.00 0.00 H new ATOM 0 HH2 TRP A 54 1.498 -0.412 -2.944 1.00 0.00 H new ATOM 865 N PHE A 55 1.020 -5.760 0.896 1.00 0.00 N ATOM 866 CA PHE A 55 -0.350 -5.265 0.829 1.00 0.00 C ATOM 867 C PHE A 55 -0.945 -5.122 2.228 1.00 0.00 C ATOM 868 O PHE A 55 -1.650 -4.156 2.518 1.00 0.00 O ATOM 869 CB PHE A 55 -1.215 -6.205 -0.012 1.00 0.00 C ATOM 870 CG PHE A 55 -1.236 -5.854 -1.473 1.00 0.00 C ATOM 871 CD1 PHE A 55 -0.095 -5.989 -2.247 1.00 0.00 C ATOM 872 CD2 PHE A 55 -2.396 -5.389 -2.071 1.00 0.00 C ATOM 873 CE1 PHE A 55 -0.112 -5.666 -3.591 1.00 0.00 C ATOM 874 CE2 PHE A 55 -2.419 -5.065 -3.413 1.00 0.00 C ATOM 875 CZ PHE A 55 -1.276 -5.204 -4.175 1.00 0.00 C ATOM 0 H PHE A 55 1.129 -6.737 0.625 1.00 0.00 H new ATOM 0 HA PHE A 55 -0.332 -4.282 0.358 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -0.847 -7.225 0.103 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -2.235 -6.188 0.372 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.817 -6.350 -1.796 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -3.293 -5.279 -1.480 1.00 0.00 H new ATOM 0 HE1 PHE A 55 0.784 -5.775 -4.184 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -3.330 -4.703 -3.866 1.00 0.00 H new ATOM 0 HZ PHE A 55 -1.292 -4.952 -5.225 1.00 0.00 H new ATOM 885 N SER A 56 -0.655 -6.093 3.089 1.00 0.00 N ATOM 886 CA SER A 56 -1.164 -6.079 4.455 1.00 0.00 C ATOM 887 C SER A 56 -0.794 -4.778 5.160 1.00 0.00 C ATOM 888 O SER A 56 -1.661 -4.054 5.647 1.00 0.00 O ATOM 889 CB SER A 56 -0.614 -7.272 5.239 1.00 0.00 C ATOM 890 OG SER A 56 -1.229 -8.480 4.828 1.00 0.00 O ATOM 0 H SER A 56 -0.071 -6.898 2.865 1.00 0.00 H new ATOM 0 HA SER A 56 -2.251 -6.152 4.412 1.00 0.00 H new ATOM 0 HB2 SER A 56 0.464 -7.341 5.093 1.00 0.00 H new ATOM 0 HB3 SER A 56 -0.782 -7.119 6.305 1.00 0.00 H new ATOM 0 HG SER A 56 -0.916 -8.718 3.930 1.00 0.00 H new ATOM 896 N ASN A 57 0.502 -4.487 5.210 1.00 0.00 N ATOM 897 CA ASN A 57 0.989 -3.273 5.856 1.00 0.00 C ATOM 898 C ASN A 57 0.349 -2.034 5.238 1.00 0.00 C ATOM 899 O ASN A 57 -0.057 -1.114 5.947 1.00 0.00 O ATOM 900 CB ASN A 57 2.512 -3.185 5.740 1.00 0.00 C ATOM 901 CG ASN A 57 3.220 -4.125 6.698 1.00 0.00 C ATOM 902 OD1 ASN A 57 3.754 -3.699 7.722 1.00 0.00 O ATOM 903 ND2 ASN A 57 3.227 -5.411 6.368 1.00 0.00 N ATOM 0 H ASN A 57 1.234 -5.075 4.811 1.00 0.00 H new ATOM 0 HA ASN A 57 0.713 -3.316 6.910 1.00 0.00 H new ATOM 0 HB2 ASN A 57 2.810 -3.420 4.718 1.00 0.00 H new ATOM 0 HB3 ASN A 57 2.830 -2.161 5.938 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.688 -6.090 6.973 1.00 0.00 H new ATOM 0 HD22 ASN A 57 2.771 -5.720 5.509 1.00 0.00 H new ATOM 910 N ARG A 58 0.261 -2.019 3.912 1.00 0.00 N ATOM 911 CA ARG A 58 -0.330 -0.893 3.198 1.00 0.00 C ATOM 912 C ARG A 58 -1.703 -0.548 3.767 1.00 0.00 C ATOM 913 O ARG A 58 -1.958 0.593 4.152 1.00 0.00 O ATOM 914 CB ARG A 58 -0.449 -1.213 1.707 1.00 0.00 C ATOM 915 CG ARG A 58 0.877 -1.172 0.967 1.00 0.00 C ATOM 916 CD ARG A 58 1.285 0.255 0.632 1.00 0.00 C ATOM 917 NE ARG A 58 2.709 0.360 0.324 1.00 0.00 N ATOM 918 CZ ARG A 58 3.310 1.503 0.011 1.00 0.00 C ATOM 919 NH1 ARG A 58 2.616 2.631 -0.034 1.00 0.00 N ATOM 920 NH2 ARG A 58 4.610 1.517 -0.257 1.00 0.00 N ATOM 0 H ARG A 58 0.591 -2.774 3.310 1.00 0.00 H new ATOM 0 HA ARG A 58 0.324 -0.030 3.326 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.890 -2.203 1.591 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.135 -0.503 1.245 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.650 -1.639 1.577 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.801 -1.755 0.049 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.703 0.608 -0.220 1.00 0.00 H new ATOM 0 HD3 ARG A 58 1.047 0.907 1.473 1.00 0.00 H new ATOM 0 HE ARG A 58 3.272 -0.490 0.351 1.00 0.00 H new ATOM 0 HH11 ARG A 58 1.617 2.624 0.172 1.00 0.00 H new ATOM 0 HH12 ARG A 58 3.081 3.506 -0.275 1.00 0.00 H new ATOM 0 HH21 ARG A 58 5.147 0.651 -0.223 1.00 0.00 H new ATOM 0 HH22 ARG A 58 5.072 2.394 -0.497 1.00 0.00 H new