USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=10 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 17 HIS : no HD1:sc= -0.205 X(o=-0.2,f=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.134 K(o=-0.13,f=-1.9!) USER MOD Single : A 31 GLN : amide:sc= -0.0104 X(o=-0.01,f=0) USER MOD Single : A 35 GLN : amide:sc= -0.145 K(o=-0.15,f=-2.2!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 40 HIS : no HD1:sc= -1.95 X(o=-1.9,f=-1.5) USER MOD Single : A 42 THR OG1 : rot 23:sc= -0.0101 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.0921 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.00878 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 218 N HIS A 17 -4.532 5.673 14.503 1.00 0.00 N ATOM 219 CA HIS A 17 -5.060 4.320 14.370 1.00 0.00 C ATOM 220 C HIS A 17 -6.585 4.324 14.419 1.00 0.00 C ATOM 221 O HIS A 17 -7.242 3.598 13.675 1.00 0.00 O ATOM 222 CB HIS A 17 -4.505 3.422 15.476 1.00 0.00 C ATOM 223 CG HIS A 17 -3.008 3.408 15.541 1.00 0.00 C ATOM 224 ND1 HIS A 17 -2.249 2.318 15.171 1.00 0.00 N ATOM 225 CD2 HIS A 17 -2.131 4.360 15.935 1.00 0.00 C ATOM 226 CE1 HIS A 17 -0.970 2.599 15.336 1.00 0.00 C ATOM 227 NE2 HIS A 17 -0.870 3.832 15.798 1.00 0.00 N ATOM 0 HA HIS A 17 -4.746 3.928 13.402 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -4.899 3.756 16.436 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -4.863 2.404 15.321 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -2.376 5.350 16.291 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -0.145 1.933 15.128 1.00 0.00 H new ATOM 0 HE2 HIS A 17 0.002 4.314 16.017 1.00 0.00 H new ATOM 236 N GLU A 18 -7.141 5.148 15.302 1.00 0.00 N ATOM 237 CA GLU A 18 -8.589 5.245 15.449 1.00 0.00 C ATOM 238 C GLU A 18 -9.280 5.164 14.091 1.00 0.00 C ATOM 239 O GLU A 18 -10.289 4.476 13.938 1.00 0.00 O ATOM 240 CB GLU A 18 -8.967 6.552 16.149 1.00 0.00 C ATOM 241 CG GLU A 18 -8.461 6.646 17.579 1.00 0.00 C ATOM 242 CD GLU A 18 -8.397 8.074 18.082 1.00 0.00 C ATOM 243 OE1 GLU A 18 -9.332 8.849 17.792 1.00 0.00 O ATOM 244 OE2 GLU A 18 -7.411 8.417 18.769 1.00 0.00 O ATOM 0 H GLU A 18 -6.612 5.757 15.926 1.00 0.00 H new ATOM 0 HA GLU A 18 -8.924 4.405 16.058 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.569 7.389 15.576 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -10.052 6.653 16.149 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.113 6.064 18.230 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -7.469 6.199 17.640 1.00 0.00 H new ATOM 251 N GLN A 19 -8.730 5.873 13.111 1.00 0.00 N ATOM 252 CA GLN A 19 -9.294 5.882 11.766 1.00 0.00 C ATOM 253 C GLN A 19 -8.498 4.973 10.835 1.00 0.00 C ATOM 254 O GLN A 19 -9.069 4.166 10.100 1.00 0.00 O ATOM 255 CB GLN A 19 -9.318 7.306 11.210 1.00 0.00 C ATOM 256 CG GLN A 19 -7.943 7.948 11.121 1.00 0.00 C ATOM 257 CD GLN A 19 -8.011 9.445 10.898 1.00 0.00 C ATOM 258 OE1 GLN A 19 -8.301 10.209 11.818 1.00 0.00 O ATOM 259 NE2 GLN A 19 -7.742 9.874 9.670 1.00 0.00 N ATOM 0 H GLN A 19 -7.895 6.448 13.223 1.00 0.00 H new ATOM 0 HA GLN A 19 -10.315 5.505 11.825 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -9.768 7.292 10.217 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -9.958 7.923 11.841 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -7.392 7.746 12.040 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -7.384 7.488 10.306 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -7.506 9.206 8.937 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -7.771 10.872 9.460 1.00 0.00 H new ATOM 268 N LEU A 20 -7.178 5.108 10.872 1.00 0.00 N ATOM 269 CA LEU A 20 -6.302 4.299 10.031 1.00 0.00 C ATOM 270 C LEU A 20 -6.645 2.818 10.155 1.00 0.00 C ATOM 271 O LEU A 20 -7.029 2.176 9.177 1.00 0.00 O ATOM 272 CB LEU A 20 -4.840 4.530 10.413 1.00 0.00 C ATOM 273 CG LEU A 20 -4.167 5.752 9.787 1.00 0.00 C ATOM 274 CD1 LEU A 20 -2.827 6.024 10.455 1.00 0.00 C ATOM 275 CD2 LEU A 20 -3.987 5.553 8.290 1.00 0.00 C ATOM 0 H LEU A 20 -6.690 5.770 11.475 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.452 4.602 8.995 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.779 4.622 11.497 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.269 3.644 10.136 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.811 6.618 9.944 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.363 6.897 9.997 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.982 6.211 11.518 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.176 5.159 10.330 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.507 6.432 7.861 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.364 4.676 8.112 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.961 5.407 7.823 1.00 0.00 H new ATOM 287 N SER A 21 -6.504 2.283 11.363 1.00 0.00 N ATOM 288 CA SER A 21 -6.798 0.876 11.615 1.00 0.00 C ATOM 289 C SER A 21 -7.992 0.413 10.785 1.00 0.00 C ATOM 290 O SER A 21 -7.882 -0.513 9.982 1.00 0.00 O ATOM 291 CB SER A 21 -7.076 0.649 13.102 1.00 0.00 C ATOM 292 OG SER A 21 -6.843 -0.700 13.464 1.00 0.00 O ATOM 0 H SER A 21 -6.188 2.801 12.183 1.00 0.00 H new ATOM 0 HA SER A 21 -5.926 0.290 11.323 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.440 1.304 13.698 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.109 0.916 13.327 1.00 0.00 H new ATOM 0 HG SER A 21 -7.026 -0.819 14.419 1.00 0.00 H new ATOM 298 N ALA A 22 -9.132 1.066 10.986 1.00 0.00 N ATOM 299 CA ALA A 22 -10.347 0.723 10.256 1.00 0.00 C ATOM 300 C ALA A 22 -10.053 0.494 8.777 1.00 0.00 C ATOM 301 O ALA A 22 -10.360 -0.566 8.231 1.00 0.00 O ATOM 302 CB ALA A 22 -11.390 1.819 10.425 1.00 0.00 C ATOM 0 H ALA A 22 -9.240 1.835 11.648 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.740 -0.206 10.669 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -12.292 1.551 9.875 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -11.630 1.933 11.482 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -10.996 2.759 10.039 1.00 0.00 H new ATOM 308 N LEU A 23 -9.457 1.493 8.136 1.00 0.00 N ATOM 309 CA LEU A 23 -9.122 1.399 6.719 1.00 0.00 C ATOM 310 C LEU A 23 -8.277 0.160 6.440 1.00 0.00 C ATOM 311 O LEU A 23 -8.542 -0.585 5.496 1.00 0.00 O ATOM 312 CB LEU A 23 -8.371 2.654 6.269 1.00 0.00 C ATOM 313 CG LEU A 23 -9.095 3.983 6.486 1.00 0.00 C ATOM 314 CD1 LEU A 23 -8.097 5.129 6.559 1.00 0.00 C ATOM 315 CD2 LEU A 23 -10.109 4.226 5.378 1.00 0.00 C ATOM 0 H LEU A 23 -9.196 2.376 8.574 1.00 0.00 H new ATOM 0 HA LEU A 23 -10.051 1.317 6.156 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.418 2.692 6.797 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -8.144 2.556 5.207 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.629 3.933 7.435 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.631 6.067 6.714 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.410 4.961 7.389 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.534 5.181 5.627 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.614 5.176 5.549 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -9.597 4.256 4.416 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -10.843 3.420 5.374 1.00 0.00 H new ATOM 327 N LYS A 24 -7.261 -0.055 7.268 1.00 0.00 N ATOM 328 CA LYS A 24 -6.378 -1.206 7.113 1.00 0.00 C ATOM 329 C LYS A 24 -7.173 -2.508 7.135 1.00 0.00 C ATOM 330 O LYS A 24 -7.006 -3.363 6.267 1.00 0.00 O ATOM 331 CB LYS A 24 -5.325 -1.220 8.223 1.00 0.00 C ATOM 332 CG LYS A 24 -4.148 -0.297 7.956 1.00 0.00 C ATOM 333 CD LYS A 24 -3.462 0.120 9.246 1.00 0.00 C ATOM 334 CE LYS A 24 -2.717 1.436 9.081 1.00 0.00 C ATOM 335 NZ LYS A 24 -2.166 1.927 10.375 1.00 0.00 N ATOM 0 H LYS A 24 -7.028 0.552 8.054 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.878 -1.122 6.148 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.796 -0.932 9.163 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.956 -2.238 8.350 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.430 -0.799 7.307 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.493 0.589 7.423 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.204 0.218 10.039 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.764 -0.658 9.556 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.905 1.306 8.366 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.391 2.185 8.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.666 2.826 10.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.944 2.075 11.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.503 1.224 10.759 1.00 0.00 H new ATOM 349 N GLY A 25 -8.039 -2.650 8.134 1.00 0.00 N ATOM 350 CA GLY A 25 -8.847 -3.849 8.250 1.00 0.00 C ATOM 351 C GLY A 25 -9.790 -4.028 7.076 1.00 0.00 C ATOM 352 O GLY A 25 -9.687 -5.004 6.332 1.00 0.00 O ATOM 0 H GLY A 25 -8.195 -1.956 8.865 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.193 -4.718 8.323 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.425 -3.806 9.173 1.00 0.00 H new ATOM 356 N SER A 26 -10.713 -3.086 6.911 1.00 0.00 N ATOM 357 CA SER A 26 -11.681 -3.148 5.823 1.00 0.00 C ATOM 358 C SER A 26 -10.983 -3.388 4.487 1.00 0.00 C ATOM 359 O SER A 26 -11.537 -4.024 3.590 1.00 0.00 O ATOM 360 CB SER A 26 -12.493 -1.853 5.761 1.00 0.00 C ATOM 361 OG SER A 26 -13.325 -1.717 6.901 1.00 0.00 O ATOM 0 H SER A 26 -10.811 -2.271 7.517 1.00 0.00 H new ATOM 0 HA SER A 26 -12.355 -3.983 6.016 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.818 -1.000 5.696 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.104 -1.846 4.858 1.00 0.00 H new ATOM 0 HG SER A 26 -13.832 -0.881 6.838 1.00 0.00 H new ATOM 367 N PHE A 27 -9.765 -2.874 4.363 1.00 0.00 N ATOM 368 CA PHE A 27 -8.990 -3.031 3.137 1.00 0.00 C ATOM 369 C PHE A 27 -8.484 -4.464 2.993 1.00 0.00 C ATOM 370 O PHE A 27 -8.543 -5.049 1.912 1.00 0.00 O ATOM 371 CB PHE A 27 -7.810 -2.057 3.126 1.00 0.00 C ATOM 372 CG PHE A 27 -6.667 -2.509 2.263 1.00 0.00 C ATOM 373 CD1 PHE A 27 -6.740 -2.406 0.883 1.00 0.00 C ATOM 374 CD2 PHE A 27 -5.521 -3.040 2.831 1.00 0.00 C ATOM 375 CE1 PHE A 27 -5.690 -2.822 0.086 1.00 0.00 C ATOM 376 CE2 PHE A 27 -4.467 -3.457 2.040 1.00 0.00 C ATOM 377 CZ PHE A 27 -4.552 -3.348 0.666 1.00 0.00 C ATOM 0 H PHE A 27 -9.292 -2.345 5.096 1.00 0.00 H new ATOM 0 HA PHE A 27 -9.643 -2.809 2.293 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -8.156 -1.084 2.777 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -7.452 -1.921 4.147 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.628 -1.996 0.425 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -5.450 -3.129 3.905 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -5.759 -2.736 -0.988 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.578 -3.868 2.496 1.00 0.00 H new ATOM 0 HZ PHE A 27 -3.730 -3.674 0.046 1.00 0.00 H new ATOM 387 N CYS A 28 -7.985 -5.021 4.092 1.00 0.00 N ATOM 388 CA CYS A 28 -7.467 -6.384 4.089 1.00 0.00 C ATOM 389 C CYS A 28 -8.562 -7.382 3.725 1.00 0.00 C ATOM 390 O CYS A 28 -8.520 -8.003 2.663 1.00 0.00 O ATOM 391 CB CYS A 28 -6.878 -6.731 5.457 1.00 0.00 C ATOM 392 SG CYS A 28 -6.109 -8.365 5.537 1.00 0.00 S ATOM 0 H CYS A 28 -7.929 -4.550 4.995 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.681 -6.445 3.337 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.135 -5.978 5.722 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -7.669 -6.676 6.205 1.00 0.00 H new ATOM 0 HG CYS A 28 -5.639 -8.565 6.732 1.00 0.00 H new ATOM 398 N ARG A 29 -9.538 -7.530 4.614 1.00 0.00 N ATOM 399 CA ARG A 29 -10.642 -8.455 4.388 1.00 0.00 C ATOM 400 C ARG A 29 -11.277 -8.221 3.020 1.00 0.00 C ATOM 401 O ARG A 29 -11.374 -9.138 2.205 1.00 0.00 O ATOM 402 CB ARG A 29 -11.699 -8.300 5.484 1.00 0.00 C ATOM 403 CG ARG A 29 -12.248 -6.887 5.605 1.00 0.00 C ATOM 404 CD ARG A 29 -12.978 -6.685 6.923 1.00 0.00 C ATOM 405 NE ARG A 29 -14.377 -7.096 6.843 1.00 0.00 N ATOM 406 CZ ARG A 29 -15.116 -7.401 7.904 1.00 0.00 C ATOM 407 NH1 ARG A 29 -14.591 -7.341 9.120 1.00 0.00 N ATOM 408 NH2 ARG A 29 -16.381 -7.767 7.749 1.00 0.00 N ATOM 0 H ARG A 29 -9.587 -7.022 5.497 1.00 0.00 H new ATOM 0 HA ARG A 29 -10.243 -9.469 4.417 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -12.523 -8.985 5.282 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -11.266 -8.596 6.439 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -11.431 -6.170 5.527 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -12.928 -6.687 4.777 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -12.477 -7.255 7.706 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -12.925 -5.635 7.210 1.00 0.00 H new ATOM 0 HE ARG A 29 -14.811 -7.152 5.922 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -13.618 -7.060 9.242 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -15.160 -7.576 9.933 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.787 -7.815 6.815 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -16.948 -8.001 8.564 1.00 0.00 H new ATOM 422 N ASN A 30 -11.705 -6.987 2.775 1.00 0.00 N ATOM 423 CA ASN A 30 -12.330 -6.633 1.506 1.00 0.00 C ATOM 424 C ASN A 30 -11.288 -6.144 0.504 1.00 0.00 C ATOM 425 O ASN A 30 -10.632 -5.126 0.723 1.00 0.00 O ATOM 426 CB ASN A 30 -13.392 -5.552 1.721 1.00 0.00 C ATOM 427 CG ASN A 30 -14.483 -5.596 0.670 1.00 0.00 C ATOM 428 OD1 ASN A 30 -14.711 -6.628 0.037 1.00 0.00 O ATOM 429 ND2 ASN A 30 -15.164 -4.473 0.476 1.00 0.00 N ATOM 0 H ASN A 30 -11.630 -6.216 3.438 1.00 0.00 H new ATOM 0 HA ASN A 30 -12.806 -7.527 1.102 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -13.837 -5.675 2.708 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -12.916 -4.571 1.706 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -15.909 -4.442 -0.220 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -14.942 -3.641 1.023 1.00 0.00 H new ATOM 436 N GLN A 31 -11.143 -6.878 -0.595 1.00 0.00 N ATOM 437 CA GLN A 31 -10.181 -6.519 -1.631 1.00 0.00 C ATOM 438 C GLN A 31 -10.284 -5.037 -1.980 1.00 0.00 C ATOM 439 O GLN A 31 -9.283 -4.320 -1.985 1.00 0.00 O ATOM 440 CB GLN A 31 -10.409 -7.367 -2.883 1.00 0.00 C ATOM 441 CG GLN A 31 -9.696 -8.710 -2.847 1.00 0.00 C ATOM 442 CD GLN A 31 -10.468 -9.758 -2.071 1.00 0.00 C ATOM 443 OE1 GLN A 31 -10.048 -10.185 -0.994 1.00 0.00 O ATOM 444 NE2 GLN A 31 -11.604 -10.181 -2.615 1.00 0.00 N ATOM 0 H GLN A 31 -11.679 -7.724 -0.791 1.00 0.00 H new ATOM 0 HA GLN A 31 -9.180 -6.714 -1.246 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -11.479 -7.536 -3.007 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -10.071 -6.809 -3.756 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -9.538 -9.061 -3.867 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -8.711 -8.583 -2.398 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -11.914 -9.800 -3.509 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -12.166 -10.887 -2.139 1.00 0.00 H new ATOM 453 N PHE A 32 -11.499 -4.586 -2.271 1.00 0.00 N ATOM 454 CA PHE A 32 -11.732 -3.191 -2.623 1.00 0.00 C ATOM 455 C PHE A 32 -13.066 -2.704 -2.064 1.00 0.00 C ATOM 456 O PHE A 32 -14.052 -3.441 -2.011 1.00 0.00 O ATOM 457 CB PHE A 32 -11.708 -3.014 -4.143 1.00 0.00 C ATOM 458 CG PHE A 32 -12.581 -3.995 -4.873 1.00 0.00 C ATOM 459 CD1 PHE A 32 -12.117 -5.266 -5.172 1.00 0.00 C ATOM 460 CD2 PHE A 32 -13.864 -3.647 -5.260 1.00 0.00 C ATOM 461 CE1 PHE A 32 -12.917 -6.170 -5.845 1.00 0.00 C ATOM 462 CE2 PHE A 32 -14.669 -4.547 -5.933 1.00 0.00 C ATOM 463 CZ PHE A 32 -14.195 -5.811 -6.224 1.00 0.00 C ATOM 0 H PHE A 32 -12.338 -5.166 -2.270 1.00 0.00 H new ATOM 0 HA PHE A 32 -10.934 -2.594 -2.183 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -12.028 -2.001 -4.388 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -10.682 -3.118 -4.497 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -11.119 -5.553 -4.876 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -14.240 -2.660 -5.033 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -12.543 -7.157 -6.074 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -15.667 -4.262 -6.231 1.00 0.00 H new ATOM 0 HZ PHE A 32 -14.823 -6.517 -6.747 1.00 0.00 H new ATOM 473 N PRO A 33 -13.100 -1.433 -1.636 1.00 0.00 N ATOM 474 CA PRO A 33 -14.306 -0.819 -1.074 1.00 0.00 C ATOM 475 C PRO A 33 -15.388 -0.597 -2.125 1.00 0.00 C ATOM 476 O PRO A 33 -15.246 -1.014 -3.273 1.00 0.00 O ATOM 477 CB PRO A 33 -13.803 0.522 -0.533 1.00 0.00 C ATOM 478 CG PRO A 33 -12.595 0.829 -1.348 1.00 0.00 C ATOM 479 CD PRO A 33 -11.964 -0.498 -1.670 1.00 0.00 C ATOM 0 HA PRO A 33 -14.770 -1.452 -0.318 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -14.559 1.300 -0.637 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -13.559 0.455 0.527 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -12.864 1.364 -2.259 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -11.904 1.466 -0.796 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.482 -0.487 -2.647 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -11.200 -0.767 -0.941 1.00 0.00 H new ATOM 487 N GLY A 34 -16.470 0.063 -1.724 1.00 0.00 N ATOM 488 CA GLY A 34 -17.561 0.330 -2.644 1.00 0.00 C ATOM 489 C GLY A 34 -18.384 1.534 -2.235 1.00 0.00 C ATOM 490 O GLY A 34 -18.094 2.177 -1.226 1.00 0.00 O ATOM 0 H GLY A 34 -16.611 0.418 -0.778 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -17.157 0.492 -3.643 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -18.207 -0.546 -2.700 1.00 0.00 H new ATOM 494 N GLN A 35 -19.412 1.841 -3.020 1.00 0.00 N ATOM 495 CA GLN A 35 -20.277 2.979 -2.734 1.00 0.00 C ATOM 496 C GLN A 35 -20.749 2.953 -1.284 1.00 0.00 C ATOM 497 O GLN A 35 -20.998 3.999 -0.683 1.00 0.00 O ATOM 498 CB GLN A 35 -21.483 2.978 -3.675 1.00 0.00 C ATOM 499 CG GLN A 35 -22.159 4.334 -3.799 1.00 0.00 C ATOM 500 CD GLN A 35 -22.896 4.502 -5.113 1.00 0.00 C ATOM 501 OE1 GLN A 35 -22.731 3.704 -6.036 1.00 0.00 O ATOM 502 NE2 GLN A 35 -23.715 5.543 -5.204 1.00 0.00 N ATOM 0 H GLN A 35 -19.666 1.318 -3.858 1.00 0.00 H new ATOM 0 HA GLN A 35 -19.701 3.891 -2.893 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -21.162 2.650 -4.664 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -22.211 2.250 -3.318 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -22.860 4.462 -2.975 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -21.409 5.119 -3.705 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -23.821 6.179 -4.414 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -24.238 5.707 -6.064 1.00 0.00 H new ATOM 511 N SER A 36 -20.870 1.752 -0.728 1.00 0.00 N ATOM 512 CA SER A 36 -21.317 1.590 0.652 1.00 0.00 C ATOM 513 C SER A 36 -20.148 1.740 1.622 1.00 0.00 C ATOM 514 O SER A 36 -20.172 2.592 2.510 1.00 0.00 O ATOM 515 CB SER A 36 -21.978 0.223 0.839 1.00 0.00 C ATOM 516 OG SER A 36 -22.399 0.039 2.179 1.00 0.00 O ATOM 0 H SER A 36 -20.665 0.877 -1.211 1.00 0.00 H new ATOM 0 HA SER A 36 -22.047 2.371 0.866 1.00 0.00 H new ATOM 0 HB2 SER A 36 -22.834 0.135 0.170 1.00 0.00 H new ATOM 0 HB3 SER A 36 -21.276 -0.564 0.564 1.00 0.00 H new ATOM 0 HG SER A 36 -22.820 -0.841 2.272 1.00 0.00 H new ATOM 522 N GLU A 37 -19.129 0.905 1.444 1.00 0.00 N ATOM 523 CA GLU A 37 -17.952 0.945 2.304 1.00 0.00 C ATOM 524 C GLU A 37 -17.455 2.376 2.481 1.00 0.00 C ATOM 525 O GLU A 37 -17.365 2.880 3.600 1.00 0.00 O ATOM 526 CB GLU A 37 -16.837 0.074 1.721 1.00 0.00 C ATOM 527 CG GLU A 37 -15.924 -0.532 2.773 1.00 0.00 C ATOM 528 CD GLU A 37 -16.691 -1.244 3.871 1.00 0.00 C ATOM 529 OE1 GLU A 37 -17.236 -2.336 3.601 1.00 0.00 O ATOM 530 OE2 GLU A 37 -16.747 -0.712 4.998 1.00 0.00 O ATOM 0 H GLU A 37 -19.095 0.194 0.713 1.00 0.00 H new ATOM 0 HA GLU A 37 -18.235 0.554 3.281 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -17.284 -0.729 1.134 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -16.239 0.675 1.036 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -15.243 -1.236 2.295 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -15.312 0.255 3.214 1.00 0.00 H new ATOM 537 N VAL A 38 -17.131 3.026 1.367 1.00 0.00 N ATOM 538 CA VAL A 38 -16.643 4.399 1.397 1.00 0.00 C ATOM 539 C VAL A 38 -17.531 5.280 2.269 1.00 0.00 C ATOM 540 O VAL A 38 -17.067 5.883 3.235 1.00 0.00 O ATOM 541 CB VAL A 38 -16.573 5.001 -0.019 1.00 0.00 C ATOM 542 CG1 VAL A 38 -16.237 6.483 0.047 1.00 0.00 C ATOM 543 CG2 VAL A 38 -15.553 4.253 -0.865 1.00 0.00 C ATOM 0 H VAL A 38 -17.198 2.623 0.432 1.00 0.00 H new ATOM 0 HA VAL A 38 -15.639 4.368 1.821 1.00 0.00 H new ATOM 0 HB VAL A 38 -17.551 4.895 -0.489 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -16.192 6.891 -0.963 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -17.006 7.006 0.616 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -15.272 6.616 0.536 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -15.516 4.691 -1.862 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -14.570 4.327 -0.400 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -15.841 3.204 -0.940 1.00 0.00 H new ATOM 553 N GLU A 39 -18.813 5.346 1.920 1.00 0.00 N ATOM 554 CA GLU A 39 -19.767 6.154 2.671 1.00 0.00 C ATOM 555 C GLU A 39 -19.568 5.973 4.173 1.00 0.00 C ATOM 556 O GLU A 39 -19.663 6.930 4.943 1.00 0.00 O ATOM 557 CB GLU A 39 -21.200 5.779 2.285 1.00 0.00 C ATOM 558 CG GLU A 39 -21.694 6.476 1.028 1.00 0.00 C ATOM 559 CD GLU A 39 -22.324 7.825 1.318 1.00 0.00 C ATOM 560 OE1 GLU A 39 -23.064 7.930 2.319 1.00 0.00 O ATOM 561 OE2 GLU A 39 -22.078 8.773 0.545 1.00 0.00 O ATOM 0 H GLU A 39 -19.214 4.851 1.124 1.00 0.00 H new ATOM 0 HA GLU A 39 -19.594 7.201 2.423 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -21.257 4.700 2.139 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -21.866 6.024 3.112 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -20.860 6.609 0.339 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -22.423 5.839 0.526 1.00 0.00 H new ATOM 568 N HIS A 40 -19.294 4.739 4.583 1.00 0.00 N ATOM 569 CA HIS A 40 -19.082 4.432 5.993 1.00 0.00 C ATOM 570 C HIS A 40 -17.761 5.017 6.485 1.00 0.00 C ATOM 571 O HIS A 40 -17.724 5.750 7.473 1.00 0.00 O ATOM 572 CB HIS A 40 -19.097 2.920 6.216 1.00 0.00 C ATOM 573 CG HIS A 40 -18.588 2.507 7.562 1.00 0.00 C ATOM 574 ND1 HIS A 40 -19.040 3.063 8.741 1.00 0.00 N ATOM 575 CD2 HIS A 40 -17.662 1.584 7.915 1.00 0.00 C ATOM 576 CE1 HIS A 40 -18.412 2.503 9.759 1.00 0.00 C ATOM 577 NE2 HIS A 40 -17.570 1.602 9.284 1.00 0.00 N ATOM 0 H HIS A 40 -19.214 3.936 3.959 1.00 0.00 H new ATOM 0 HA HIS A 40 -19.894 4.884 6.563 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -20.116 2.553 6.094 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -18.492 2.442 5.446 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -17.100 0.951 7.244 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -18.561 2.741 10.802 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -16.952 1.015 9.844 1.00 0.00 H new ATOM 586 N LEU A 41 -16.678 4.687 5.788 1.00 0.00 N ATOM 587 CA LEU A 41 -15.355 5.179 6.153 1.00 0.00 C ATOM 588 C LEU A 41 -15.347 6.702 6.251 1.00 0.00 C ATOM 589 O LEU A 41 -14.943 7.267 7.269 1.00 0.00 O ATOM 590 CB LEU A 41 -14.317 4.718 5.129 1.00 0.00 C ATOM 591 CG LEU A 41 -14.109 3.208 5.017 1.00 0.00 C ATOM 592 CD1 LEU A 41 -13.292 2.871 3.779 1.00 0.00 C ATOM 593 CD2 LEU A 41 -13.431 2.668 6.268 1.00 0.00 C ATOM 0 H LEU A 41 -16.691 4.081 4.968 1.00 0.00 H new ATOM 0 HA LEU A 41 -15.100 4.769 7.130 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -14.609 5.098 4.150 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -13.361 5.179 5.378 1.00 0.00 H new ATOM 0 HG LEU A 41 -15.086 2.733 4.923 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -13.154 1.792 3.717 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -13.816 3.222 2.890 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -12.319 3.358 3.842 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -13.291 1.591 6.170 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -12.461 3.150 6.393 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -14.054 2.875 7.138 1.00 0.00 H new ATOM 605 N THR A 42 -15.799 7.360 5.188 1.00 0.00 N ATOM 606 CA THR A 42 -15.845 8.816 5.156 1.00 0.00 C ATOM 607 C THR A 42 -16.304 9.383 6.494 1.00 0.00 C ATOM 608 O THR A 42 -15.917 10.487 6.879 1.00 0.00 O ATOM 609 CB THR A 42 -16.787 9.323 4.046 1.00 0.00 C ATOM 610 OG1 THR A 42 -18.006 8.571 4.058 1.00 0.00 O ATOM 611 CG2 THR A 42 -16.127 9.208 2.682 1.00 0.00 C ATOM 0 H THR A 42 -16.138 6.908 4.339 1.00 0.00 H new ATOM 0 HA THR A 42 -14.831 9.159 4.949 1.00 0.00 H new ATOM 0 HB THR A 42 -17.007 10.373 4.237 1.00 0.00 H new ATOM 0 HG1 THR A 42 -18.141 8.181 4.947 1.00 0.00 H new ATOM 0 HG21 THR A 42 -16.811 9.572 1.915 1.00 0.00 H new ATOM 0 HG22 THR A 42 -15.215 9.805 2.668 1.00 0.00 H new ATOM 0 HG23 THR A 42 -15.881 8.165 2.484 1.00 0.00 H new ATOM 619 N LYS A 43 -17.131 8.620 7.202 1.00 0.00 N ATOM 620 CA LYS A 43 -17.641 9.044 8.500 1.00 0.00 C ATOM 621 C LYS A 43 -16.731 8.565 9.626 1.00 0.00 C ATOM 622 O LYS A 43 -16.559 9.251 10.634 1.00 0.00 O ATOM 623 CB LYS A 43 -19.060 8.509 8.713 1.00 0.00 C ATOM 624 CG LYS A 43 -20.050 8.973 7.658 1.00 0.00 C ATOM 625 CD LYS A 43 -21.470 8.563 8.008 1.00 0.00 C ATOM 626 CE LYS A 43 -22.046 9.434 9.113 1.00 0.00 C ATOM 627 NZ LYS A 43 -23.179 8.767 9.812 1.00 0.00 N ATOM 0 H LYS A 43 -17.462 7.704 6.898 1.00 0.00 H new ATOM 0 HA LYS A 43 -17.664 10.134 8.515 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -19.031 7.419 8.718 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -19.414 8.823 9.695 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -19.997 10.057 7.560 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -19.777 8.552 6.691 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -22.100 8.635 7.121 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -21.481 7.520 8.323 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -21.263 9.671 9.834 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -22.386 10.379 8.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -23.544 9.393 10.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -23.937 8.564 9.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -22.849 7.877 10.238 1.00 0.00 H new ATOM 641 N VAL A 44 -16.150 7.384 9.448 1.00 0.00 N ATOM 642 CA VAL A 44 -15.255 6.813 10.447 1.00 0.00 C ATOM 643 C VAL A 44 -13.964 7.618 10.554 1.00 0.00 C ATOM 644 O VAL A 44 -13.540 7.993 11.647 1.00 0.00 O ATOM 645 CB VAL A 44 -14.907 5.349 10.121 1.00 0.00 C ATOM 646 CG1 VAL A 44 -14.118 4.720 11.259 1.00 0.00 C ATOM 647 CG2 VAL A 44 -16.172 4.553 9.835 1.00 0.00 C ATOM 0 H VAL A 44 -16.283 6.803 8.620 1.00 0.00 H new ATOM 0 HA VAL A 44 -15.783 6.849 11.400 1.00 0.00 H new ATOM 0 HB VAL A 44 -14.283 5.333 9.227 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -13.882 3.686 11.010 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -13.193 5.277 11.412 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -14.713 4.746 12.172 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -15.908 3.520 9.606 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -16.822 4.576 10.710 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -16.693 4.991 8.984 1.00 0.00 H new ATOM 657 N THR A 45 -13.343 7.883 9.409 1.00 0.00 N ATOM 658 CA THR A 45 -12.100 8.644 9.371 1.00 0.00 C ATOM 659 C THR A 45 -12.374 10.141 9.291 1.00 0.00 C ATOM 660 O THR A 45 -11.712 10.939 9.951 1.00 0.00 O ATOM 661 CB THR A 45 -11.223 8.228 8.175 1.00 0.00 C ATOM 662 OG1 THR A 45 -11.702 8.851 6.977 1.00 0.00 O ATOM 663 CG2 THR A 45 -11.223 6.717 8.002 1.00 0.00 C ATOM 0 H THR A 45 -13.681 7.582 8.495 1.00 0.00 H new ATOM 0 HA THR A 45 -11.567 8.425 10.296 1.00 0.00 H new ATOM 0 HB THR A 45 -10.202 8.554 8.371 1.00 0.00 H new ATOM 0 HG1 THR A 45 -11.139 8.583 6.221 1.00 0.00 H new ATOM 0 HG21 THR A 45 -10.597 6.448 7.151 1.00 0.00 H new ATOM 0 HG22 THR A 45 -10.831 6.247 8.904 1.00 0.00 H new ATOM 0 HG23 THR A 45 -12.242 6.371 7.826 1.00 0.00 H new ATOM 671 N GLY A 46 -13.356 10.515 8.476 1.00 0.00 N ATOM 672 CA GLY A 46 -13.701 11.916 8.325 1.00 0.00 C ATOM 673 C GLY A 46 -12.930 12.586 7.204 1.00 0.00 C ATOM 674 O GLY A 46 -12.830 13.813 7.154 1.00 0.00 O ATOM 0 H GLY A 46 -13.918 9.873 7.918 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -14.770 12.005 8.130 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -13.503 12.439 9.261 1.00 0.00 H new ATOM 678 N LEU A 47 -12.381 11.779 6.303 1.00 0.00 N ATOM 679 CA LEU A 47 -11.613 12.300 5.177 1.00 0.00 C ATOM 680 C LEU A 47 -12.478 12.394 3.924 1.00 0.00 C ATOM 681 O LEU A 47 -13.536 11.771 3.841 1.00 0.00 O ATOM 682 CB LEU A 47 -10.399 11.410 4.907 1.00 0.00 C ATOM 683 CG LEU A 47 -9.373 11.312 6.036 1.00 0.00 C ATOM 684 CD1 LEU A 47 -8.473 10.102 5.838 1.00 0.00 C ATOM 685 CD2 LEU A 47 -8.546 12.588 6.117 1.00 0.00 C ATOM 0 H LEU A 47 -12.453 10.762 6.330 1.00 0.00 H new ATOM 0 HA LEU A 47 -11.271 13.302 5.435 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -10.754 10.405 4.678 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -9.894 11.780 4.015 1.00 0.00 H new ATOM 0 HG LEU A 47 -9.908 11.189 6.977 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -7.750 10.050 6.652 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -9.078 9.196 5.832 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -7.945 10.193 4.889 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -7.821 12.501 6.926 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -8.021 12.742 5.174 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -9.203 13.436 6.309 1.00 0.00 H new ATOM 697 N SER A 48 -12.019 13.175 2.952 1.00 0.00 N ATOM 698 CA SER A 48 -12.751 13.352 1.704 1.00 0.00 C ATOM 699 C SER A 48 -13.011 12.008 1.030 1.00 0.00 C ATOM 700 O SER A 48 -12.143 11.134 1.007 1.00 0.00 O ATOM 701 CB SER A 48 -11.973 14.268 0.757 1.00 0.00 C ATOM 702 OG SER A 48 -12.242 15.632 1.030 1.00 0.00 O ATOM 0 H SER A 48 -11.143 13.695 3.005 1.00 0.00 H new ATOM 0 HA SER A 48 -13.711 13.813 1.938 1.00 0.00 H new ATOM 0 HB2 SER A 48 -10.905 14.078 0.858 1.00 0.00 H new ATOM 0 HB3 SER A 48 -12.241 14.041 -0.275 1.00 0.00 H new ATOM 0 HG SER A 48 -11.731 16.196 0.412 1.00 0.00 H new ATOM 708 N THR A 49 -14.212 11.849 0.484 1.00 0.00 N ATOM 709 CA THR A 49 -14.588 10.611 -0.188 1.00 0.00 C ATOM 710 C THR A 49 -13.443 10.081 -1.045 1.00 0.00 C ATOM 711 O THR A 49 -13.184 8.878 -1.076 1.00 0.00 O ATOM 712 CB THR A 49 -15.830 10.809 -1.077 1.00 0.00 C ATOM 713 OG1 THR A 49 -16.850 11.497 -0.346 1.00 0.00 O ATOM 714 CG2 THR A 49 -16.364 9.473 -1.568 1.00 0.00 C ATOM 0 H THR A 49 -14.941 12.562 0.494 1.00 0.00 H new ATOM 0 HA THR A 49 -14.821 9.886 0.592 1.00 0.00 H new ATOM 0 HB THR A 49 -15.539 11.405 -1.942 1.00 0.00 H new ATOM 0 HG1 THR A 49 -17.636 11.621 -0.918 1.00 0.00 H new ATOM 0 HG21 THR A 49 -17.241 9.639 -2.194 1.00 0.00 H new ATOM 0 HG22 THR A 49 -15.595 8.965 -2.149 1.00 0.00 H new ATOM 0 HG23 THR A 49 -16.640 8.855 -0.713 1.00 0.00 H new ATOM 722 N ARG A 50 -12.761 10.987 -1.738 1.00 0.00 N ATOM 723 CA ARG A 50 -11.643 10.610 -2.596 1.00 0.00 C ATOM 724 C ARG A 50 -10.413 10.260 -1.763 1.00 0.00 C ATOM 725 O ARG A 50 -9.617 9.403 -2.146 1.00 0.00 O ATOM 726 CB ARG A 50 -11.310 11.746 -3.564 1.00 0.00 C ATOM 727 CG ARG A 50 -12.156 11.737 -4.827 1.00 0.00 C ATOM 728 CD ARG A 50 -11.551 12.618 -5.909 1.00 0.00 C ATOM 729 NE ARG A 50 -12.324 12.573 -7.147 1.00 0.00 N ATOM 730 CZ ARG A 50 -12.219 13.480 -8.111 1.00 0.00 C ATOM 731 NH1 ARG A 50 -11.378 14.497 -7.982 1.00 0.00 N ATOM 732 NH2 ARG A 50 -12.957 13.372 -9.210 1.00 0.00 N ATOM 0 H ARG A 50 -12.963 11.987 -1.722 1.00 0.00 H new ATOM 0 HA ARG A 50 -11.937 9.729 -3.167 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -11.445 12.699 -3.053 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -10.258 11.679 -3.841 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -12.248 10.716 -5.197 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -13.163 12.084 -4.594 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -11.498 13.646 -5.552 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -10.529 12.297 -6.108 1.00 0.00 H new ATOM 0 HE ARG A 50 -12.980 11.803 -7.278 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -10.809 14.585 -7.140 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -11.300 15.192 -8.725 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -13.605 12.592 -9.314 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -12.875 14.070 -9.950 1.00 0.00 H new ATOM 746 N GLU A 51 -10.266 10.928 -0.623 1.00 0.00 N ATOM 747 CA GLU A 51 -9.132 10.688 0.261 1.00 0.00 C ATOM 748 C GLU A 51 -9.154 9.259 0.796 1.00 0.00 C ATOM 749 O GLU A 51 -8.108 8.631 0.963 1.00 0.00 O ATOM 750 CB GLU A 51 -9.146 11.681 1.425 1.00 0.00 C ATOM 751 CG GLU A 51 -8.492 13.013 1.096 1.00 0.00 C ATOM 752 CD GLU A 51 -6.979 12.933 1.085 1.00 0.00 C ATOM 753 OE1 GLU A 51 -6.396 12.540 2.118 1.00 0.00 O ATOM 754 OE2 GLU A 51 -6.375 13.263 0.042 1.00 0.00 O ATOM 0 H GLU A 51 -10.918 11.639 -0.290 1.00 0.00 H new ATOM 0 HA GLU A 51 -8.217 10.828 -0.315 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -10.178 11.858 1.729 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -8.634 11.235 2.278 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -8.841 13.354 0.121 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -8.807 13.758 1.826 1.00 0.00 H new ATOM 761 N VAL A 52 -10.353 8.752 1.066 1.00 0.00 N ATOM 762 CA VAL A 52 -10.512 7.398 1.582 1.00 0.00 C ATOM 763 C VAL A 52 -10.259 6.361 0.494 1.00 0.00 C ATOM 764 O VAL A 52 -9.614 5.340 0.733 1.00 0.00 O ATOM 765 CB VAL A 52 -11.922 7.181 2.164 1.00 0.00 C ATOM 766 CG1 VAL A 52 -12.072 5.760 2.685 1.00 0.00 C ATOM 767 CG2 VAL A 52 -12.206 8.194 3.263 1.00 0.00 C ATOM 0 H VAL A 52 -11.228 9.259 0.936 1.00 0.00 H new ATOM 0 HA VAL A 52 -9.776 7.274 2.376 1.00 0.00 H new ATOM 0 HB VAL A 52 -12.652 7.329 1.368 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -13.074 5.626 3.092 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.914 5.055 1.869 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -11.335 5.580 3.468 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.206 8.026 3.663 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -11.472 8.080 4.061 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -12.143 9.202 2.854 1.00 0.00 H new ATOM 777 N ARG A 53 -10.768 6.631 -0.703 1.00 0.00 N ATOM 778 CA ARG A 53 -10.597 5.721 -1.830 1.00 0.00 C ATOM 779 C ARG A 53 -9.142 5.691 -2.289 1.00 0.00 C ATOM 780 O ARG A 53 -8.629 4.648 -2.695 1.00 0.00 O ATOM 781 CB ARG A 53 -11.501 6.138 -2.991 1.00 0.00 C ATOM 782 CG ARG A 53 -12.982 6.118 -2.648 1.00 0.00 C ATOM 783 CD ARG A 53 -13.795 6.930 -3.643 1.00 0.00 C ATOM 784 NE ARG A 53 -15.205 6.549 -3.637 1.00 0.00 N ATOM 785 CZ ARG A 53 -16.071 6.922 -4.573 1.00 0.00 C ATOM 786 NH1 ARG A 53 -15.673 7.681 -5.585 1.00 0.00 N ATOM 787 NH2 ARG A 53 -17.338 6.536 -4.499 1.00 0.00 N ATOM 0 H ARG A 53 -11.302 7.473 -0.918 1.00 0.00 H new ATOM 0 HA ARG A 53 -10.877 4.720 -1.502 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -11.225 7.142 -3.313 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -11.323 5.472 -3.836 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -13.340 5.089 -2.638 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -13.130 6.517 -1.644 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -13.705 7.990 -3.406 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -13.386 6.792 -4.644 1.00 0.00 H new ATOM 0 HE ARG A 53 -15.543 5.965 -2.872 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -14.700 7.980 -5.646 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -16.340 7.966 -6.302 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -17.649 5.952 -3.723 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -18.002 6.823 -5.218 1.00 0.00 H new ATOM 801 N LYS A 54 -8.483 6.843 -2.221 1.00 0.00 N ATOM 802 CA LYS A 54 -7.087 6.950 -2.629 1.00 0.00 C ATOM 803 C LYS A 54 -6.171 6.256 -1.626 1.00 0.00 C ATOM 804 O LYS A 54 -5.288 5.487 -2.005 1.00 0.00 O ATOM 805 CB LYS A 54 -6.686 8.421 -2.768 1.00 0.00 C ATOM 806 CG LYS A 54 -5.501 8.643 -3.690 1.00 0.00 C ATOM 807 CD LYS A 54 -5.404 10.093 -4.135 1.00 0.00 C ATOM 808 CE LYS A 54 -4.881 10.985 -3.020 1.00 0.00 C ATOM 809 NZ LYS A 54 -4.806 12.412 -3.439 1.00 0.00 N ATOM 0 H LYS A 54 -8.893 7.715 -1.887 1.00 0.00 H new ATOM 0 HA LYS A 54 -6.979 6.457 -3.595 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -7.538 8.987 -3.143 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -6.448 8.819 -1.782 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -4.582 8.356 -3.178 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -5.593 7.999 -4.564 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -4.745 10.166 -5.000 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -6.386 10.444 -4.452 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -5.531 10.896 -2.149 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -3.892 10.644 -2.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -4.445 12.987 -2.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -4.166 12.501 -4.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -5.754 12.746 -3.705 1.00 0.00 H new ATOM 823 N TRP A 55 -6.390 6.530 -0.344 1.00 0.00 N ATOM 824 CA TRP A 55 -5.586 5.930 0.714 1.00 0.00 C ATOM 825 C TRP A 55 -5.401 4.435 0.476 1.00 0.00 C ATOM 826 O TRP A 55 -4.295 3.909 0.601 1.00 0.00 O ATOM 827 CB TRP A 55 -6.240 6.165 2.076 1.00 0.00 C ATOM 828 CG TRP A 55 -5.481 5.552 3.213 1.00 0.00 C ATOM 829 CD1 TRP A 55 -4.588 6.178 4.035 1.00 0.00 C ATOM 830 CD2 TRP A 55 -5.547 4.191 3.653 1.00 0.00 C ATOM 831 NE1 TRP A 55 -4.096 5.288 4.959 1.00 0.00 N ATOM 832 CE2 TRP A 55 -4.669 4.062 4.746 1.00 0.00 C ATOM 833 CE3 TRP A 55 -6.265 3.069 3.231 1.00 0.00 C ATOM 834 CZ2 TRP A 55 -4.490 2.857 5.420 1.00 0.00 C ATOM 835 CZ3 TRP A 55 -6.087 1.873 3.900 1.00 0.00 C ATOM 836 CH2 TRP A 55 -5.205 1.774 4.985 1.00 0.00 C ATOM 0 H TRP A 55 -7.118 7.164 -0.013 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.605 6.405 0.704 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -6.332 7.238 2.247 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.251 5.757 2.061 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -4.309 7.219 3.969 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -3.414 5.505 5.686 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -6.947 3.135 2.396 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -3.811 2.780 6.256 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -6.637 1.000 3.581 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.087 0.825 5.487 1.00 0.00 H new ATOM 847 N PHE A 56 -6.491 3.756 0.132 1.00 0.00 N ATOM 848 CA PHE A 56 -6.448 2.321 -0.123 1.00 0.00 C ATOM 849 C PHE A 56 -5.284 1.965 -1.042 1.00 0.00 C ATOM 850 O PHE A 56 -4.583 0.978 -0.820 1.00 0.00 O ATOM 851 CB PHE A 56 -7.766 1.852 -0.745 1.00 0.00 C ATOM 852 CG PHE A 56 -8.793 1.438 0.269 1.00 0.00 C ATOM 853 CD1 PHE A 56 -9.211 2.319 1.253 1.00 0.00 C ATOM 854 CD2 PHE A 56 -9.341 0.165 0.238 1.00 0.00 C ATOM 855 CE1 PHE A 56 -10.156 1.941 2.186 1.00 0.00 C ATOM 856 CE2 PHE A 56 -10.288 -0.218 1.168 1.00 0.00 C ATOM 857 CZ PHE A 56 -10.695 0.670 2.145 1.00 0.00 C ATOM 0 H PHE A 56 -7.414 4.176 0.024 1.00 0.00 H new ATOM 0 HA PHE A 56 -6.303 1.813 0.830 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -8.175 2.655 -1.358 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -7.566 1.013 -1.411 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -8.792 3.314 1.291 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -9.024 -0.535 -0.521 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -10.473 2.638 2.947 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -10.710 -1.211 1.131 1.00 0.00 H new ATOM 0 HZ PHE A 56 -11.433 0.371 2.875 1.00 0.00 H new ATOM 867 N SER A 57 -5.085 2.778 -2.075 1.00 0.00 N ATOM 868 CA SER A 57 -4.008 2.548 -3.033 1.00 0.00 C ATOM 869 C SER A 57 -2.653 2.534 -2.332 1.00 0.00 C ATOM 870 O SER A 57 -1.852 1.620 -2.526 1.00 0.00 O ATOM 871 CB SER A 57 -4.023 3.626 -4.117 1.00 0.00 C ATOM 872 OG SER A 57 -3.467 3.140 -5.327 1.00 0.00 O ATOM 0 H SER A 57 -5.655 3.601 -2.270 1.00 0.00 H new ATOM 0 HA SER A 57 -4.168 1.575 -3.497 1.00 0.00 H new ATOM 0 HB2 SER A 57 -5.047 3.957 -4.291 1.00 0.00 H new ATOM 0 HB3 SER A 57 -3.460 4.495 -3.778 1.00 0.00 H new ATOM 0 HG SER A 57 -3.490 3.847 -6.005 1.00 0.00 H new ATOM 878 N ASP A 58 -2.405 3.554 -1.517 1.00 0.00 N ATOM 879 CA ASP A 58 -1.147 3.659 -0.786 1.00 0.00 C ATOM 880 C ASP A 58 -0.822 2.351 -0.072 1.00 0.00 C ATOM 881 O ASP A 58 0.158 1.681 -0.397 1.00 0.00 O ATOM 882 CB ASP A 58 -1.215 4.804 0.224 1.00 0.00 C ATOM 883 CG ASP A 58 0.136 5.117 0.836 1.00 0.00 C ATOM 884 OD1 ASP A 58 1.016 5.621 0.106 1.00 0.00 O ATOM 885 OD2 ASP A 58 0.314 4.860 2.045 1.00 0.00 O ATOM 0 H ASP A 58 -3.058 4.319 -1.346 1.00 0.00 H new ATOM 0 HA ASP A 58 -0.353 3.865 -1.504 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -1.603 5.696 -0.268 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -1.918 4.545 1.016 1.00 0.00 H new ATOM 890 N ARG A 59 -1.652 1.995 0.904 1.00 0.00 N ATOM 891 CA ARG A 59 -1.451 0.768 1.667 1.00 0.00 C ATOM 892 C ARG A 59 -0.929 -0.350 0.770 1.00 0.00 C ATOM 893 O ARG A 59 0.092 -0.972 1.067 1.00 0.00 O ATOM 894 CB ARG A 59 -2.760 0.335 2.330 1.00 0.00 C ATOM 895 CG ARG A 59 -2.671 -1.010 3.031 1.00 0.00 C ATOM 896 CD ARG A 59 -1.542 -1.035 4.049 1.00 0.00 C ATOM 897 NE ARG A 59 -1.673 -2.147 4.986 1.00 0.00 N ATOM 898 CZ ARG A 59 -0.913 -2.293 6.064 1.00 0.00 C ATOM 899 NH1 ARG A 59 0.029 -1.403 6.341 1.00 0.00 N ATOM 900 NH2 ARG A 59 -1.093 -3.332 6.870 1.00 0.00 N ATOM 0 H ARG A 59 -2.469 2.538 1.185 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.708 0.967 2.440 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -3.059 1.093 3.054 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -3.543 0.290 1.573 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -3.616 -1.225 3.529 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -2.514 -1.796 2.293 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -0.587 -1.110 3.529 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -1.531 -0.095 4.601 1.00 0.00 H new ATOM 0 HE ARG A 59 -2.388 -2.851 4.802 1.00 0.00 H new ATOM 0 HH11 ARG A 59 0.172 -0.603 5.725 1.00 0.00 H new ATOM 0 HH12 ARG A 59 0.611 -1.518 7.170 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -1.817 -4.020 6.661 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -0.508 -3.442 7.698 1.00 0.00 H new ATOM 914 N ARG A 60 -1.634 -0.601 -0.328 1.00 0.00 N ATOM 915 CA ARG A 60 -1.244 -1.645 -1.266 1.00 0.00 C ATOM 916 C ARG A 60 0.217 -1.488 -1.677 1.00 0.00 C ATOM 917 O ARG A 60 1.025 -2.401 -1.499 1.00 0.00 O ATOM 918 CB ARG A 60 -2.139 -1.608 -2.507 1.00 0.00 C ATOM 919 CG ARG A 60 -3.415 -2.421 -2.360 1.00 0.00 C ATOM 920 CD ARG A 60 -4.394 -2.129 -3.487 1.00 0.00 C ATOM 921 NE ARG A 60 -5.300 -3.250 -3.729 1.00 0.00 N ATOM 922 CZ ARG A 60 -6.226 -3.253 -4.682 1.00 0.00 C ATOM 923 NH1 ARG A 60 -6.368 -2.202 -5.477 1.00 0.00 N ATOM 924 NH2 ARG A 60 -7.012 -4.310 -4.840 1.00 0.00 N ATOM 0 H ARG A 60 -2.480 -0.094 -0.590 1.00 0.00 H new ATOM 0 HA ARG A 60 -1.364 -2.607 -0.768 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -2.401 -0.573 -2.726 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -1.576 -1.982 -3.362 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -3.172 -3.484 -2.354 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -3.883 -2.195 -1.402 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -4.975 -1.240 -3.242 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -3.841 -1.906 -4.399 1.00 0.00 H new ATOM 0 HE ARG A 60 -5.217 -4.075 -3.134 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -5.765 -1.388 -5.358 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -7.080 -2.208 -6.208 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -6.906 -5.120 -4.230 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -7.723 -4.312 -5.572 1.00 0.00 H new ATOM 938 N TYR A 61 0.550 -0.325 -2.226 1.00 0.00 N ATOM 939 CA TYR A 61 1.913 -0.049 -2.664 1.00 0.00 C ATOM 940 C TYR A 61 2.929 -0.657 -1.701 1.00 0.00 C ATOM 941 O TYR A 61 3.884 -1.312 -2.120 1.00 0.00 O ATOM 942 CB TYR A 61 2.139 1.460 -2.777 1.00 0.00 C ATOM 943 CG TYR A 61 3.428 1.828 -3.476 1.00 0.00 C ATOM 944 CD1 TYR A 61 3.469 2.000 -4.854 1.00 0.00 C ATOM 945 CD2 TYR A 61 4.604 2.006 -2.758 1.00 0.00 C ATOM 946 CE1 TYR A 61 4.645 2.334 -5.497 1.00 0.00 C ATOM 947 CE2 TYR A 61 5.784 2.344 -3.393 1.00 0.00 C ATOM 948 CZ TYR A 61 5.799 2.506 -4.763 1.00 0.00 C ATOM 949 OH TYR A 61 6.972 2.843 -5.399 1.00 0.00 O ATOM 0 H TYR A 61 -0.105 0.442 -2.378 1.00 0.00 H new ATOM 0 HA TYR A 61 2.052 -0.505 -3.644 1.00 0.00 H new ATOM 0 HB2 TYR A 61 1.303 1.905 -3.317 1.00 0.00 H new ATOM 0 HB3 TYR A 61 2.141 1.895 -1.777 1.00 0.00 H new ATOM 0 HD1 TYR A 61 2.566 1.870 -5.432 1.00 0.00 H new ATOM 0 HD2 TYR A 61 4.596 1.878 -1.686 1.00 0.00 H new ATOM 0 HE1 TYR A 61 4.660 2.460 -6.570 1.00 0.00 H new ATOM 0 HE2 TYR A 61 6.689 2.481 -2.820 1.00 0.00 H new ATOM 0 HH TYR A 61 7.690 2.927 -4.738 1.00 0.00 H new