USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 375 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 20 ASN : amide:sc= -18.3! C(o=-18!,f=-18!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 152:sc= -0.0296 (180deg=-0.834) USER MOD Single : A 40 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.0255) USER MOD Single : A 43 SER OG : rot 42:sc= 1.24 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 148:sc= 1.13 (180deg=0.511) USER MOD Single : A 54 GLN : amide:sc= -0.162 K(o=-0.16,f=-2!) USER MOD Single : A 55 CYS SG : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= -0.26 X(o=-0.26,f=-0.0048) USER MOD ----------------------------------------------------------------- ATOM 203 N VAL A 17 1.750 8.487 -0.510 1.00 0.00 N ATOM 204 CA VAL A 17 2.310 7.907 0.705 1.00 0.00 C ATOM 205 C VAL A 17 3.825 7.769 0.600 1.00 0.00 C ATOM 206 O VAL A 17 4.556 8.139 1.518 1.00 0.00 O ATOM 207 CB VAL A 17 1.699 6.524 1.000 1.00 0.00 C ATOM 208 CG1 VAL A 17 0.222 6.653 1.339 1.00 0.00 C ATOM 209 CG2 VAL A 17 1.903 5.589 -0.182 1.00 0.00 C ATOM 0 HA VAL A 17 2.065 8.586 1.522 1.00 0.00 H new ATOM 0 HB VAL A 17 2.209 6.098 1.864 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.192 5.666 1.544 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.105 7.286 2.219 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.307 7.100 0.497 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.465 4.617 0.044 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.420 6.008 -1.065 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.970 5.471 -0.373 1.00 0.00 H new ATOM 219 N GLU A 18 4.289 7.236 -0.526 1.00 0.00 N ATOM 220 CA GLU A 18 5.718 7.050 -0.750 1.00 0.00 C ATOM 221 C GLU A 18 5.991 6.614 -2.186 1.00 0.00 C ATOM 222 O GLU A 18 5.103 6.145 -2.899 1.00 0.00 O ATOM 223 CB GLU A 18 6.279 6.013 0.225 1.00 0.00 C ATOM 224 CG GLU A 18 6.790 6.613 1.524 1.00 0.00 C ATOM 225 CD GLU A 18 7.944 5.827 2.115 1.00 0.00 C ATOM 226 OE1 GLU A 18 9.092 6.031 1.666 1.00 0.00 O ATOM 227 OE2 GLU A 18 7.701 5.007 3.025 1.00 0.00 O ATOM 0 H GLU A 18 3.697 6.926 -1.296 1.00 0.00 H new ATOM 0 HA GLU A 18 6.214 8.005 -0.578 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.502 5.283 0.453 1.00 0.00 H new ATOM 0 HB3 GLU A 18 7.092 5.473 -0.260 1.00 0.00 H new ATOM 0 HG2 GLU A 18 7.109 7.640 1.345 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.975 6.653 2.247 1.00 0.00 H new ATOM 234 N PRO A 19 7.249 6.772 -2.623 1.00 0.00 N ATOM 235 CA PRO A 19 7.669 6.400 -3.978 1.00 0.00 C ATOM 236 C PRO A 19 7.682 4.890 -4.187 1.00 0.00 C ATOM 237 O PRO A 19 8.079 4.404 -5.245 1.00 0.00 O ATOM 238 CB PRO A 19 9.088 6.966 -4.076 1.00 0.00 C ATOM 239 CG PRO A 19 9.570 7.027 -2.668 1.00 0.00 C ATOM 240 CD PRO A 19 8.359 7.324 -1.828 1.00 0.00 C ATOM 0 HA PRO A 19 6.988 6.785 -4.737 1.00 0.00 H new ATOM 0 HB2 PRO A 19 9.727 6.328 -4.686 1.00 0.00 H new ATOM 0 HB3 PRO A 19 9.089 7.953 -4.538 1.00 0.00 H new ATOM 0 HG2 PRO A 19 10.029 6.084 -2.371 1.00 0.00 H new ATOM 0 HG3 PRO A 19 10.328 7.802 -2.548 1.00 0.00 H new ATOM 0 HD2 PRO A 19 8.425 6.852 -0.848 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.239 8.394 -1.660 1.00 0.00 H new ATOM 248 N ASN A 20 7.243 4.153 -3.172 1.00 0.00 N ATOM 249 CA ASN A 20 7.204 2.697 -3.246 1.00 0.00 C ATOM 250 C ASN A 20 5.931 2.221 -3.939 1.00 0.00 C ATOM 251 O ASN A 20 5.478 1.096 -3.725 1.00 0.00 O ATOM 252 CB ASN A 20 7.291 2.092 -1.843 1.00 0.00 C ATOM 253 CG ASN A 20 8.721 1.824 -1.417 1.00 0.00 C ATOM 254 OD1 ASN A 20 9.043 0.739 -0.931 1.00 0.00 O ATOM 255 ND2 ASN A 20 9.587 2.814 -1.596 1.00 0.00 N ATOM 0 H ASN A 20 6.909 4.540 -2.289 1.00 0.00 H new ATOM 0 HA ASN A 20 8.061 2.365 -3.832 1.00 0.00 H new ATOM 0 HB2 ASN A 20 6.823 2.769 -1.129 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.726 1.160 -1.816 1.00 0.00 H new ATOM 0 HD21 ASN A 20 10.563 2.692 -1.327 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.276 3.696 -2.002 1.00 0.00 H new ATOM 262 N ASP A 21 5.359 3.085 -4.771 1.00 0.00 N ATOM 263 CA ASP A 21 4.139 2.753 -5.498 1.00 0.00 C ATOM 264 C ASP A 21 4.211 1.338 -6.063 1.00 0.00 C ATOM 265 O ASP A 21 3.232 0.592 -6.027 1.00 0.00 O ATOM 266 CB ASP A 21 3.905 3.755 -6.629 1.00 0.00 C ATOM 267 CG ASP A 21 5.036 3.763 -7.639 1.00 0.00 C ATOM 268 OD1 ASP A 21 6.058 4.432 -7.380 1.00 0.00 O ATOM 269 OD2 ASP A 21 4.899 3.100 -8.689 1.00 0.00 O ATOM 0 H ASP A 21 5.721 4.020 -4.959 1.00 0.00 H new ATOM 0 HA ASP A 21 3.304 2.804 -4.799 1.00 0.00 H new ATOM 0 HB2 ASP A 21 2.971 3.514 -7.136 1.00 0.00 H new ATOM 0 HB3 ASP A 21 3.791 4.754 -6.208 1.00 0.00 H new ATOM 274 N THR A 22 5.378 0.973 -6.586 1.00 0.00 N ATOM 275 CA THR A 22 5.577 -0.351 -7.161 1.00 0.00 C ATOM 276 C THR A 22 4.787 -1.407 -6.396 1.00 0.00 C ATOM 277 O THR A 22 4.328 -2.394 -6.974 1.00 0.00 O ATOM 278 CB THR A 22 7.067 -0.744 -7.165 1.00 0.00 C ATOM 279 OG1 THR A 22 7.763 -0.014 -8.182 1.00 0.00 O ATOM 280 CG2 THR A 22 7.232 -2.237 -7.402 1.00 0.00 C ATOM 0 H THR A 22 6.199 1.577 -6.623 1.00 0.00 H new ATOM 0 HA THR A 22 5.218 -0.306 -8.189 1.00 0.00 H new ATOM 0 HB THR A 22 7.488 -0.499 -6.190 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.710 -0.268 -8.177 1.00 0.00 H new ATOM 0 HG21 THR A 22 8.292 -2.491 -7.401 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.726 -2.789 -6.610 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.797 -2.503 -8.365 1.00 0.00 H new ATOM 288 N LEU A 23 4.632 -1.195 -5.094 1.00 0.00 N ATOM 289 CA LEU A 23 3.896 -2.129 -4.249 1.00 0.00 C ATOM 290 C LEU A 23 2.404 -2.091 -4.566 1.00 0.00 C ATOM 291 O LEU A 23 1.769 -3.131 -4.733 1.00 0.00 O ATOM 292 CB LEU A 23 4.124 -1.800 -2.773 1.00 0.00 C ATOM 293 CG LEU A 23 5.452 -2.269 -2.178 1.00 0.00 C ATOM 294 CD1 LEU A 23 6.586 -2.052 -3.167 1.00 0.00 C ATOM 295 CD2 LEU A 23 5.736 -1.544 -0.870 1.00 0.00 C ATOM 0 H LEU A 23 5.006 -0.385 -4.600 1.00 0.00 H new ATOM 0 HA LEU A 23 4.266 -3.134 -4.452 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.054 -0.720 -2.647 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.313 -2.242 -2.194 1.00 0.00 H new ATOM 0 HG LEU A 23 5.378 -3.336 -1.970 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.523 -2.392 -2.726 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.388 -2.617 -4.078 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.661 -0.991 -3.407 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.685 -1.890 -0.461 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.790 -0.471 -1.053 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.937 -1.751 -0.158 1.00 0.00 H new ATOM 307 N GLU A 24 1.852 -0.884 -4.649 1.00 0.00 N ATOM 308 CA GLU A 24 0.436 -0.711 -4.947 1.00 0.00 C ATOM 309 C GLU A 24 -0.026 -1.717 -5.998 1.00 0.00 C ATOM 310 O GLU A 24 -1.111 -2.288 -5.893 1.00 0.00 O ATOM 311 CB GLU A 24 0.165 0.714 -5.435 1.00 0.00 C ATOM 312 CG GLU A 24 -1.229 1.217 -5.099 1.00 0.00 C ATOM 313 CD GLU A 24 -1.551 2.536 -5.774 1.00 0.00 C ATOM 314 OE1 GLU A 24 -0.785 3.504 -5.583 1.00 0.00 O ATOM 315 OE2 GLU A 24 -2.570 2.601 -6.493 1.00 0.00 O ATOM 0 H GLU A 24 2.364 -0.012 -4.514 1.00 0.00 H new ATOM 0 HA GLU A 24 -0.126 -0.886 -4.030 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.901 1.386 -4.994 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.305 0.752 -6.515 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.963 0.470 -5.400 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.318 1.334 -4.019 1.00 0.00 H new ATOM 322 N LYS A 25 0.807 -1.928 -7.011 1.00 0.00 N ATOM 323 CA LYS A 25 0.488 -2.865 -8.082 1.00 0.00 C ATOM 324 C LYS A 25 0.471 -4.299 -7.564 1.00 0.00 C ATOM 325 O LYS A 25 -0.581 -4.935 -7.499 1.00 0.00 O ATOM 326 CB LYS A 25 1.501 -2.734 -9.221 1.00 0.00 C ATOM 327 CG LYS A 25 1.049 -3.388 -10.516 1.00 0.00 C ATOM 328 CD LYS A 25 2.229 -3.720 -11.414 1.00 0.00 C ATOM 329 CE LYS A 25 1.808 -3.819 -12.872 1.00 0.00 C ATOM 330 NZ LYS A 25 2.946 -4.200 -13.754 1.00 0.00 N ATOM 0 H LYS A 25 1.709 -1.463 -7.113 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.506 -2.622 -8.459 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.693 -1.677 -9.405 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.445 -3.180 -8.909 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.495 -4.299 -10.291 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.366 -2.721 -11.042 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.996 -2.953 -11.307 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.674 -4.663 -11.098 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.010 -4.555 -12.970 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.401 -2.862 -13.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.618 -4.257 -14.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.697 -3.485 -13.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.319 -5.125 -13.459 1.00 0.00 H new ATOM 344 N VAL A 26 1.645 -4.803 -7.194 1.00 0.00 N ATOM 345 CA VAL A 26 1.765 -6.162 -6.679 1.00 0.00 C ATOM 346 C VAL A 26 0.658 -6.469 -5.675 1.00 0.00 C ATOM 347 O VAL A 26 0.135 -7.582 -5.633 1.00 0.00 O ATOM 348 CB VAL A 26 3.131 -6.388 -6.005 1.00 0.00 C ATOM 349 CG1 VAL A 26 3.045 -6.102 -4.513 1.00 0.00 C ATOM 350 CG2 VAL A 26 3.621 -7.805 -6.257 1.00 0.00 C ATOM 0 H VAL A 26 2.526 -4.291 -7.241 1.00 0.00 H new ATOM 0 HA VAL A 26 1.674 -6.833 -7.533 1.00 0.00 H new ATOM 0 HB VAL A 26 3.851 -5.696 -6.442 1.00 0.00 H new ATOM 0 HG11 VAL A 26 4.020 -6.267 -4.054 1.00 0.00 H new ATOM 0 HG12 VAL A 26 2.742 -5.067 -4.358 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.312 -6.767 -4.057 1.00 0.00 H new ATOM 0 HG21 VAL A 26 4.588 -7.947 -5.774 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.903 -8.516 -5.849 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.724 -7.969 -7.330 1.00 0.00 H new ATOM 360 N PHE A 27 0.307 -5.473 -4.868 1.00 0.00 N ATOM 361 CA PHE A 27 -0.738 -5.637 -3.863 1.00 0.00 C ATOM 362 C PHE A 27 -2.007 -6.211 -4.486 1.00 0.00 C ATOM 363 O PHE A 27 -2.609 -7.141 -3.950 1.00 0.00 O ATOM 364 CB PHE A 27 -1.046 -4.295 -3.195 1.00 0.00 C ATOM 365 CG PHE A 27 -2.337 -4.290 -2.428 1.00 0.00 C ATOM 366 CD1 PHE A 27 -3.541 -4.057 -3.074 1.00 0.00 C ATOM 367 CD2 PHE A 27 -2.348 -4.519 -1.062 1.00 0.00 C ATOM 368 CE1 PHE A 27 -4.731 -4.051 -2.370 1.00 0.00 C ATOM 369 CE2 PHE A 27 -3.535 -4.515 -0.353 1.00 0.00 C ATOM 370 CZ PHE A 27 -4.728 -4.282 -1.009 1.00 0.00 C ATOM 0 H PHE A 27 0.730 -4.545 -4.890 1.00 0.00 H new ATOM 0 HA PHE A 27 -0.377 -6.337 -3.109 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.230 -4.039 -2.519 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.083 -3.518 -3.959 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -3.550 -3.878 -4.139 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -1.418 -4.703 -0.544 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -5.662 -3.866 -2.885 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.529 -4.694 0.712 1.00 0.00 H new ATOM 0 HZ PHE A 27 -5.657 -4.281 -0.458 1.00 0.00 H new ATOM 380 N VAL A 28 -2.408 -5.648 -5.622 1.00 0.00 N ATOM 381 CA VAL A 28 -3.605 -6.103 -6.320 1.00 0.00 C ATOM 382 C VAL A 28 -3.244 -6.885 -7.578 1.00 0.00 C ATOM 383 O VAL A 28 -4.115 -7.242 -8.371 1.00 0.00 O ATOM 384 CB VAL A 28 -4.513 -4.921 -6.706 1.00 0.00 C ATOM 385 CG1 VAL A 28 -3.744 -3.906 -7.538 1.00 0.00 C ATOM 386 CG2 VAL A 28 -5.741 -5.416 -7.455 1.00 0.00 C ATOM 0 H VAL A 28 -1.921 -4.876 -6.078 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.143 -6.755 -5.633 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.846 -4.428 -5.793 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -4.402 -3.078 -7.801 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.899 -3.529 -6.962 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -3.379 -4.383 -8.448 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -6.372 -4.568 -7.720 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.430 -5.934 -8.362 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -6.303 -6.101 -6.820 1.00 0.00 H new ATOM 396 N SER A 29 -1.953 -7.148 -7.754 1.00 0.00 N ATOM 397 CA SER A 29 -1.475 -7.885 -8.919 1.00 0.00 C ATOM 398 C SER A 29 -1.166 -9.334 -8.555 1.00 0.00 C ATOM 399 O SER A 29 -1.590 -10.263 -9.242 1.00 0.00 O ATOM 400 CB SER A 29 -0.227 -7.215 -9.496 1.00 0.00 C ATOM 401 OG SER A 29 -0.141 -7.418 -10.896 1.00 0.00 O ATOM 0 H SER A 29 -1.219 -6.862 -7.105 1.00 0.00 H new ATOM 0 HA SER A 29 -2.263 -7.877 -9.672 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.251 -6.147 -9.281 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.663 -7.617 -9.012 1.00 0.00 H new ATOM 0 HG SER A 29 0.664 -6.979 -11.241 1.00 0.00 H new ATOM 407 N VAL A 30 -0.422 -9.519 -7.468 1.00 0.00 N ATOM 408 CA VAL A 30 -0.056 -10.854 -7.011 1.00 0.00 C ATOM 409 C VAL A 30 -0.802 -11.222 -5.734 1.00 0.00 C ATOM 410 O VAL A 30 -1.352 -12.317 -5.615 1.00 0.00 O ATOM 411 CB VAL A 30 1.459 -10.964 -6.757 1.00 0.00 C ATOM 412 CG1 VAL A 30 2.240 -10.332 -7.899 1.00 0.00 C ATOM 413 CG2 VAL A 30 1.825 -10.318 -5.429 1.00 0.00 C ATOM 0 H VAL A 30 -0.061 -8.761 -6.888 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.336 -11.548 -7.804 1.00 0.00 H new ATOM 0 HB VAL A 30 1.725 -12.020 -6.707 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.308 -10.420 -7.701 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.000 -10.844 -8.831 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.972 -9.279 -7.984 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.899 -10.405 -5.266 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.545 -9.265 -5.447 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.293 -10.821 -4.621 1.00 0.00 H new ATOM 423 N THR A 31 -0.820 -10.298 -4.778 1.00 0.00 N ATOM 424 CA THR A 31 -1.498 -10.524 -3.508 1.00 0.00 C ATOM 425 C THR A 31 -1.537 -9.250 -2.671 1.00 0.00 C ATOM 426 O THR A 31 -0.593 -8.460 -2.680 1.00 0.00 O ATOM 427 CB THR A 31 -0.812 -11.638 -2.695 1.00 0.00 C ATOM 428 OG1 THR A 31 -1.588 -11.944 -1.532 1.00 0.00 O ATOM 429 CG2 THR A 31 0.590 -11.219 -2.280 1.00 0.00 C ATOM 0 H THR A 31 -0.372 -9.385 -4.860 1.00 0.00 H new ATOM 0 HA THR A 31 -2.517 -10.832 -3.744 1.00 0.00 H new ATOM 0 HB THR A 31 -0.738 -12.525 -3.325 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.146 -12.654 -1.021 1.00 0.00 H new ATOM 0 HG21 THR A 31 1.055 -12.021 -1.707 1.00 0.00 H new ATOM 0 HG22 THR A 31 1.187 -11.015 -3.169 1.00 0.00 H new ATOM 0 HG23 THR A 31 0.534 -10.320 -1.666 1.00 0.00 H new ATOM 437 N LYS A 32 -2.635 -9.057 -1.948 1.00 0.00 N ATOM 438 CA LYS A 32 -2.797 -7.880 -1.103 1.00 0.00 C ATOM 439 C LYS A 32 -1.971 -8.008 0.173 1.00 0.00 C ATOM 440 O LYS A 32 -1.424 -7.023 0.670 1.00 0.00 O ATOM 441 CB LYS A 32 -4.273 -7.681 -0.749 1.00 0.00 C ATOM 442 CG LYS A 32 -5.129 -7.255 -1.929 1.00 0.00 C ATOM 443 CD LYS A 32 -6.529 -6.861 -1.488 1.00 0.00 C ATOM 444 CE LYS A 32 -7.341 -6.301 -2.647 1.00 0.00 C ATOM 445 NZ LYS A 32 -8.806 -6.415 -2.403 1.00 0.00 N ATOM 0 H LYS A 32 -3.426 -9.701 -1.930 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.442 -7.013 -1.659 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.669 -8.611 -0.341 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.352 -6.929 0.036 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -4.657 -6.415 -2.438 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.189 -8.071 -2.649 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -7.039 -7.730 -1.071 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -6.466 -6.117 -0.694 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -7.079 -5.254 -2.802 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.083 -6.833 -3.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -9.325 -6.023 -3.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -9.061 -7.416 -2.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -9.057 -5.886 -1.544 1.00 0.00 H new ATOM 459 N TYR A 33 -1.882 -9.225 0.695 1.00 0.00 N ATOM 460 CA TYR A 33 -1.123 -9.481 1.913 1.00 0.00 C ATOM 461 C TYR A 33 0.095 -10.353 1.623 1.00 0.00 C ATOM 462 O TYR A 33 0.083 -11.568 1.820 1.00 0.00 O ATOM 463 CB TYR A 33 -2.009 -10.157 2.960 1.00 0.00 C ATOM 464 CG TYR A 33 -3.179 -9.307 3.403 1.00 0.00 C ATOM 465 CD1 TYR A 33 -4.131 -8.870 2.491 1.00 0.00 C ATOM 466 CD2 TYR A 33 -3.332 -8.942 4.735 1.00 0.00 C ATOM 467 CE1 TYR A 33 -5.200 -8.093 2.891 1.00 0.00 C ATOM 468 CE2 TYR A 33 -4.399 -8.166 5.145 1.00 0.00 C ATOM 469 CZ TYR A 33 -5.330 -7.744 4.219 1.00 0.00 C ATOM 470 OH TYR A 33 -6.395 -6.970 4.622 1.00 0.00 O ATOM 0 H TYR A 33 -2.326 -10.051 0.294 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.778 -8.523 2.303 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.386 -11.096 2.554 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.402 -10.407 3.830 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -4.033 -9.143 1.451 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.604 -9.271 5.462 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -5.930 -7.760 2.168 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -4.503 -7.891 6.184 1.00 0.00 H new ATOM 0 HH TYR A 33 -6.340 -6.815 5.588 1.00 0.00 H new ATOM 480 N PRO A 34 1.175 -9.718 1.143 1.00 0.00 N ATOM 481 CA PRO A 34 2.423 -10.415 0.815 1.00 0.00 C ATOM 482 C PRO A 34 3.150 -10.916 2.058 1.00 0.00 C ATOM 483 O PRO A 34 2.864 -10.482 3.174 1.00 0.00 O ATOM 484 CB PRO A 34 3.253 -9.341 0.107 1.00 0.00 C ATOM 485 CG PRO A 34 2.726 -8.049 0.629 1.00 0.00 C ATOM 486 CD PRO A 34 1.261 -8.271 0.883 1.00 0.00 C ATOM 0 HA PRO A 34 2.247 -11.305 0.210 1.00 0.00 H new ATOM 0 HB2 PRO A 34 4.315 -9.453 0.326 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.143 -9.405 -0.975 1.00 0.00 H new ATOM 0 HG2 PRO A 34 3.241 -7.759 1.545 1.00 0.00 H new ATOM 0 HG3 PRO A 34 2.880 -7.245 -0.091 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.908 -7.688 1.734 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.656 -7.980 0.024 1.00 0.00 H new ATOM 494 N ASP A 35 4.090 -11.833 1.858 1.00 0.00 N ATOM 495 CA ASP A 35 4.860 -12.393 2.963 1.00 0.00 C ATOM 496 C ASP A 35 6.357 -12.227 2.722 1.00 0.00 C ATOM 497 O ASP A 35 6.775 -11.735 1.674 1.00 0.00 O ATOM 498 CB ASP A 35 4.521 -13.873 3.149 1.00 0.00 C ATOM 499 CG ASP A 35 3.082 -14.089 3.574 1.00 0.00 C ATOM 500 OD1 ASP A 35 2.200 -14.118 2.690 1.00 0.00 O ATOM 501 OD2 ASP A 35 2.837 -14.229 4.790 1.00 0.00 O ATOM 0 H ASP A 35 4.337 -12.205 0.941 1.00 0.00 H new ATOM 0 HA ASP A 35 4.595 -11.850 3.870 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.705 -14.405 2.215 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.186 -14.304 3.897 1.00 0.00 H new ATOM 506 N GLU A 36 7.158 -12.640 3.699 1.00 0.00 N ATOM 507 CA GLU A 36 8.608 -12.535 3.592 1.00 0.00 C ATOM 508 C GLU A 36 9.066 -12.758 2.154 1.00 0.00 C ATOM 509 O GLU A 36 9.728 -11.905 1.561 1.00 0.00 O ATOM 510 CB GLU A 36 9.285 -13.549 4.517 1.00 0.00 C ATOM 511 CG GLU A 36 10.667 -13.123 4.980 1.00 0.00 C ATOM 512 CD GLU A 36 11.334 -14.163 5.860 1.00 0.00 C ATOM 513 OE1 GLU A 36 10.717 -14.573 6.865 1.00 0.00 O ATOM 514 OE2 GLU A 36 12.473 -14.567 5.543 1.00 0.00 O ATOM 0 H GLU A 36 6.828 -13.050 4.573 1.00 0.00 H new ATOM 0 HA GLU A 36 8.896 -11.528 3.895 1.00 0.00 H new ATOM 0 HB2 GLU A 36 8.653 -13.710 5.390 1.00 0.00 H new ATOM 0 HB3 GLU A 36 9.363 -14.505 3.999 1.00 0.00 H new ATOM 0 HG2 GLU A 36 11.295 -12.932 4.110 1.00 0.00 H new ATOM 0 HG3 GLU A 36 10.589 -12.184 5.529 1.00 0.00 H new ATOM 521 N LYS A 37 8.708 -13.910 1.597 1.00 0.00 N ATOM 522 CA LYS A 37 9.080 -14.247 0.228 1.00 0.00 C ATOM 523 C LYS A 37 8.983 -13.024 -0.679 1.00 0.00 C ATOM 524 O LYS A 37 9.935 -12.684 -1.382 1.00 0.00 O ATOM 525 CB LYS A 37 8.180 -15.363 -0.307 1.00 0.00 C ATOM 526 CG LYS A 37 8.712 -16.759 -0.029 1.00 0.00 C ATOM 527 CD LYS A 37 9.872 -17.106 -0.946 1.00 0.00 C ATOM 528 CE LYS A 37 9.390 -17.765 -2.229 1.00 0.00 C ATOM 529 NZ LYS A 37 9.109 -16.765 -3.295 1.00 0.00 N ATOM 0 H LYS A 37 8.160 -14.627 2.073 1.00 0.00 H new ATOM 0 HA LYS A 37 10.114 -14.593 0.234 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.190 -15.265 0.139 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.059 -15.237 -1.383 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.035 -16.826 1.010 1.00 0.00 H new ATOM 0 HG3 LYS A 37 7.912 -17.487 -0.161 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.429 -16.201 -1.188 1.00 0.00 H new ATOM 0 HD3 LYS A 37 10.559 -17.775 -0.428 1.00 0.00 H new ATOM 0 HE2 LYS A 37 10.144 -18.469 -2.581 1.00 0.00 H new ATOM 0 HE3 LYS A 37 8.487 -18.341 -2.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 9.249 -17.203 -4.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 8.126 -16.435 -3.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 9.756 -15.957 -3.192 1.00 0.00 H new ATOM 543 N ARG A 38 7.828 -12.366 -0.657 1.00 0.00 N ATOM 544 CA ARG A 38 7.608 -11.181 -1.477 1.00 0.00 C ATOM 545 C ARG A 38 8.568 -10.062 -1.084 1.00 0.00 C ATOM 546 O ARG A 38 9.319 -9.553 -1.916 1.00 0.00 O ATOM 547 CB ARG A 38 6.163 -10.700 -1.338 1.00 0.00 C ATOM 548 CG ARG A 38 5.723 -9.763 -2.451 1.00 0.00 C ATOM 549 CD ARG A 38 5.119 -10.530 -3.617 1.00 0.00 C ATOM 550 NE ARG A 38 6.121 -11.312 -4.336 1.00 0.00 N ATOM 551 CZ ARG A 38 5.829 -12.374 -5.078 1.00 0.00 C ATOM 552 NH1 ARG A 38 4.572 -12.778 -5.200 1.00 0.00 N ATOM 553 NH2 ARG A 38 6.797 -13.035 -5.702 1.00 0.00 N ATOM 0 H ARG A 38 7.031 -12.634 -0.080 1.00 0.00 H new ATOM 0 HA ARG A 38 7.796 -11.449 -2.517 1.00 0.00 H new ATOM 0 HB2 ARG A 38 5.501 -11.566 -1.321 1.00 0.00 H new ATOM 0 HB3 ARG A 38 6.049 -10.192 -0.380 1.00 0.00 H new ATOM 0 HG2 ARG A 38 4.992 -9.053 -2.063 1.00 0.00 H new ATOM 0 HG3 ARG A 38 6.578 -9.183 -2.799 1.00 0.00 H new ATOM 0 HD2 ARG A 38 4.337 -11.194 -3.248 1.00 0.00 H new ATOM 0 HD3 ARG A 38 4.644 -9.830 -4.304 1.00 0.00 H new ATOM 0 HE ARG A 38 7.098 -11.027 -4.264 1.00 0.00 H new ATOM 0 HH11 ARG A 38 3.825 -12.273 -4.723 1.00 0.00 H new ATOM 0 HH12 ARG A 38 4.352 -13.594 -5.771 1.00 0.00 H new ATOM 0 HH21 ARG A 38 7.765 -12.727 -5.611 1.00 0.00 H new ATOM 0 HH22 ARG A 38 6.572 -13.851 -6.272 1.00 0.00 H new ATOM 567 N LEU A 39 8.538 -9.684 0.190 1.00 0.00 N ATOM 568 CA LEU A 39 9.405 -8.625 0.694 1.00 0.00 C ATOM 569 C LEU A 39 10.836 -8.811 0.199 1.00 0.00 C ATOM 570 O LEU A 39 11.429 -7.899 -0.377 1.00 0.00 O ATOM 571 CB LEU A 39 9.381 -8.603 2.223 1.00 0.00 C ATOM 572 CG LEU A 39 8.126 -8.011 2.866 1.00 0.00 C ATOM 573 CD1 LEU A 39 8.068 -6.508 2.638 1.00 0.00 C ATOM 574 CD2 LEU A 39 6.877 -8.684 2.317 1.00 0.00 C ATOM 0 H LEU A 39 7.923 -10.095 0.892 1.00 0.00 H new ATOM 0 HA LEU A 39 9.031 -7.673 0.317 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.502 -9.625 2.583 1.00 0.00 H new ATOM 0 HB3 LEU A 39 10.245 -8.038 2.572 1.00 0.00 H new ATOM 0 HG LEU A 39 8.170 -8.194 3.940 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.168 -6.104 3.102 1.00 0.00 H new ATOM 0 HD12 LEU A 39 8.947 -6.039 3.080 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.047 -6.303 1.568 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.994 -8.250 2.786 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.827 -8.533 1.239 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.914 -9.752 2.533 1.00 0.00 H new ATOM 586 N LYS A 40 11.385 -9.999 0.427 1.00 0.00 N ATOM 587 CA LYS A 40 12.746 -10.308 0.002 1.00 0.00 C ATOM 588 C LYS A 40 13.073 -9.617 -1.318 1.00 0.00 C ATOM 589 O LYS A 40 14.087 -8.930 -1.435 1.00 0.00 O ATOM 590 CB LYS A 40 12.925 -11.821 -0.143 1.00 0.00 C ATOM 591 CG LYS A 40 12.969 -12.558 1.184 1.00 0.00 C ATOM 592 CD LYS A 40 13.588 -13.938 1.035 1.00 0.00 C ATOM 593 CE LYS A 40 12.539 -14.985 0.693 1.00 0.00 C ATOM 594 NZ LYS A 40 13.130 -16.348 0.586 1.00 0.00 N ATOM 0 H LYS A 40 10.908 -10.764 0.904 1.00 0.00 H new ATOM 0 HA LYS A 40 13.432 -9.939 0.765 1.00 0.00 H new ATOM 0 HB2 LYS A 40 12.107 -12.219 -0.743 1.00 0.00 H new ATOM 0 HB3 LYS A 40 13.847 -12.019 -0.690 1.00 0.00 H new ATOM 0 HG2 LYS A 40 13.543 -11.977 1.905 1.00 0.00 H new ATOM 0 HG3 LYS A 40 11.959 -12.652 1.583 1.00 0.00 H new ATOM 0 HD2 LYS A 40 14.348 -13.915 0.254 1.00 0.00 H new ATOM 0 HD3 LYS A 40 14.091 -14.214 1.962 1.00 0.00 H new ATOM 0 HE2 LYS A 40 11.763 -14.985 1.458 1.00 0.00 H new ATOM 0 HE3 LYS A 40 12.058 -14.723 -0.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 12.501 -16.956 0.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 14.059 -16.288 0.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 13.243 -16.753 1.537 1.00 0.00 H new ATOM 608 N GLY A 41 12.208 -9.804 -2.310 1.00 0.00 N ATOM 609 CA GLY A 41 12.423 -9.192 -3.608 1.00 0.00 C ATOM 610 C GLY A 41 12.459 -7.678 -3.535 1.00 0.00 C ATOM 611 O GLY A 41 13.505 -7.064 -3.750 1.00 0.00 O ATOM 0 H GLY A 41 11.362 -10.369 -2.238 1.00 0.00 H new ATOM 0 HA2 GLY A 41 13.362 -9.555 -4.027 1.00 0.00 H new ATOM 0 HA3 GLY A 41 11.630 -9.501 -4.288 1.00 0.00 H new ATOM 615 N LEU A 42 11.315 -7.074 -3.234 1.00 0.00 N ATOM 616 CA LEU A 42 11.219 -5.622 -3.135 1.00 0.00 C ATOM 617 C LEU A 42 12.431 -5.044 -2.410 1.00 0.00 C ATOM 618 O LEU A 42 13.035 -4.074 -2.866 1.00 0.00 O ATOM 619 CB LEU A 42 9.936 -5.224 -2.404 1.00 0.00 C ATOM 620 CG LEU A 42 8.627 -5.508 -3.143 1.00 0.00 C ATOM 621 CD1 LEU A 42 7.458 -5.525 -2.171 1.00 0.00 C ATOM 622 CD2 LEU A 42 8.398 -4.476 -4.238 1.00 0.00 C ATOM 0 H LEU A 42 10.441 -7.567 -3.054 1.00 0.00 H new ATOM 0 HA LEU A 42 11.195 -5.215 -4.146 1.00 0.00 H new ATOM 0 HB2 LEU A 42 9.910 -5.745 -1.447 1.00 0.00 H new ATOM 0 HB3 LEU A 42 9.982 -4.157 -2.185 1.00 0.00 H new ATOM 0 HG LEU A 42 8.700 -6.491 -3.608 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.536 -5.728 -2.715 1.00 0.00 H new ATOM 0 HD12 LEU A 42 7.618 -6.302 -1.424 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.382 -4.557 -1.677 1.00 0.00 H new ATOM 0 HD21 LEU A 42 7.462 -4.694 -4.753 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.346 -3.481 -3.795 1.00 0.00 H new ATOM 0 HD23 LEU A 42 9.222 -4.513 -4.951 1.00 0.00 H new ATOM 634 N SER A 43 12.781 -5.649 -1.280 1.00 0.00 N ATOM 635 CA SER A 43 13.919 -5.194 -0.490 1.00 0.00 C ATOM 636 C SER A 43 15.044 -4.698 -1.394 1.00 0.00 C ATOM 637 O SER A 43 15.712 -3.710 -1.090 1.00 0.00 O ATOM 638 CB SER A 43 14.430 -6.324 0.406 1.00 0.00 C ATOM 639 OG SER A 43 15.587 -5.925 1.120 1.00 0.00 O ATOM 0 H SER A 43 12.293 -6.456 -0.891 1.00 0.00 H new ATOM 0 HA SER A 43 13.587 -4.366 0.136 1.00 0.00 H new ATOM 0 HB2 SER A 43 13.649 -6.617 1.108 1.00 0.00 H new ATOM 0 HB3 SER A 43 14.658 -7.200 -0.202 1.00 0.00 H new ATOM 0 HG SER A 43 15.471 -5.007 1.444 1.00 0.00 H new ATOM 645 N LYS A 44 15.248 -5.393 -2.508 1.00 0.00 N ATOM 646 CA LYS A 44 16.290 -5.025 -3.460 1.00 0.00 C ATOM 647 C LYS A 44 15.759 -4.039 -4.494 1.00 0.00 C ATOM 648 O LYS A 44 16.435 -3.073 -4.848 1.00 0.00 O ATOM 649 CB LYS A 44 16.833 -6.273 -4.160 1.00 0.00 C ATOM 650 CG LYS A 44 18.220 -6.084 -4.752 1.00 0.00 C ATOM 651 CD LYS A 44 19.002 -7.386 -4.766 1.00 0.00 C ATOM 652 CE LYS A 44 18.744 -8.177 -6.039 1.00 0.00 C ATOM 653 NZ LYS A 44 19.753 -9.254 -6.238 1.00 0.00 N ATOM 0 H LYS A 44 14.705 -6.215 -2.774 1.00 0.00 H new ATOM 0 HA LYS A 44 17.098 -4.545 -2.909 1.00 0.00 H new ATOM 0 HB2 LYS A 44 16.861 -7.096 -3.446 1.00 0.00 H new ATOM 0 HB3 LYS A 44 16.145 -6.562 -4.954 1.00 0.00 H new ATOM 0 HG2 LYS A 44 18.134 -5.699 -5.768 1.00 0.00 H new ATOM 0 HG3 LYS A 44 18.765 -5.337 -4.174 1.00 0.00 H new ATOM 0 HD2 LYS A 44 20.067 -7.173 -4.678 1.00 0.00 H new ATOM 0 HD3 LYS A 44 18.725 -7.987 -3.900 1.00 0.00 H new ATOM 0 HE2 LYS A 44 17.747 -8.616 -5.998 1.00 0.00 H new ATOM 0 HE3 LYS A 44 18.760 -7.502 -6.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 19.542 -9.770 -7.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 20.702 -8.833 -6.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 19.721 -9.913 -5.434 1.00 0.00 H new ATOM 667 N GLN A 45 14.545 -4.288 -4.974 1.00 0.00 N ATOM 668 CA GLN A 45 13.924 -3.420 -5.968 1.00 0.00 C ATOM 669 C GLN A 45 13.968 -1.963 -5.522 1.00 0.00 C ATOM 670 O GLN A 45 14.470 -1.097 -6.241 1.00 0.00 O ATOM 671 CB GLN A 45 12.476 -3.847 -6.214 1.00 0.00 C ATOM 672 CG GLN A 45 11.808 -3.100 -7.358 1.00 0.00 C ATOM 673 CD GLN A 45 12.030 -3.770 -8.700 1.00 0.00 C ATOM 674 OE1 GLN A 45 13.139 -4.199 -9.017 1.00 0.00 O ATOM 675 NE2 GLN A 45 10.972 -3.862 -9.498 1.00 0.00 N ATOM 0 H GLN A 45 13.972 -5.083 -4.691 1.00 0.00 H new ATOM 0 HA GLN A 45 14.486 -3.513 -6.897 1.00 0.00 H new ATOM 0 HB2 GLN A 45 12.452 -4.916 -6.426 1.00 0.00 H new ATOM 0 HB3 GLN A 45 11.900 -3.690 -5.302 1.00 0.00 H new ATOM 0 HG2 GLN A 45 10.738 -3.028 -7.164 1.00 0.00 H new ATOM 0 HG3 GLN A 45 12.194 -2.081 -7.396 1.00 0.00 H new ATOM 0 HE21 GLN A 45 10.071 -3.493 -9.195 1.00 0.00 H new ATOM 0 HE22 GLN A 45 11.061 -4.302 -10.414 1.00 0.00 H new ATOM 684 N LEU A 46 13.441 -1.697 -4.332 1.00 0.00 N ATOM 685 CA LEU A 46 13.420 -0.343 -3.789 1.00 0.00 C ATOM 686 C LEU A 46 14.485 -0.173 -2.710 1.00 0.00 C ATOM 687 O LEU A 46 14.375 0.699 -1.848 1.00 0.00 O ATOM 688 CB LEU A 46 12.039 -0.025 -3.213 1.00 0.00 C ATOM 689 CG LEU A 46 10.883 -0.002 -4.214 1.00 0.00 C ATOM 690 CD1 LEU A 46 9.582 -0.402 -3.537 1.00 0.00 C ATOM 691 CD2 LEU A 46 10.755 1.374 -4.850 1.00 0.00 C ATOM 0 H LEU A 46 13.022 -2.401 -3.724 1.00 0.00 H new ATOM 0 HA LEU A 46 13.637 0.351 -4.601 1.00 0.00 H new ATOM 0 HB2 LEU A 46 11.811 -0.761 -2.442 1.00 0.00 H new ATOM 0 HB3 LEU A 46 12.087 0.947 -2.722 1.00 0.00 H new ATOM 0 HG LEU A 46 11.096 -0.725 -5.001 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.771 -0.380 -4.265 1.00 0.00 H new ATOM 0 HD12 LEU A 46 9.678 -1.409 -3.131 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.363 0.296 -2.729 1.00 0.00 H new ATOM 0 HD21 LEU A 46 9.927 1.371 -5.559 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.566 2.117 -4.075 1.00 0.00 H new ATOM 0 HD23 LEU A 46 11.679 1.621 -5.372 1.00 0.00 H new ATOM 703 N ASP A 47 15.515 -1.009 -2.766 1.00 0.00 N ATOM 704 CA ASP A 47 16.602 -0.949 -1.796 1.00 0.00 C ATOM 705 C ASP A 47 16.065 -0.676 -0.394 1.00 0.00 C ATOM 706 O ASP A 47 16.660 0.082 0.372 1.00 0.00 O ATOM 707 CB ASP A 47 17.607 0.135 -2.190 1.00 0.00 C ATOM 708 CG ASP A 47 18.874 0.080 -1.359 1.00 0.00 C ATOM 709 OD1 ASP A 47 19.538 -0.978 -1.359 1.00 0.00 O ATOM 710 OD2 ASP A 47 19.201 1.094 -0.710 1.00 0.00 O ATOM 0 H ASP A 47 15.620 -1.737 -3.473 1.00 0.00 H new ATOM 0 HA ASP A 47 17.105 -1.916 -1.791 1.00 0.00 H new ATOM 0 HB2 ASP A 47 17.862 0.024 -3.244 1.00 0.00 H new ATOM 0 HB3 ASP A 47 17.143 1.115 -2.076 1.00 0.00 H new ATOM 715 N TRP A 48 14.938 -1.297 -0.067 1.00 0.00 N ATOM 716 CA TRP A 48 14.320 -1.120 1.242 1.00 0.00 C ATOM 717 C TRP A 48 14.548 -2.344 2.122 1.00 0.00 C ATOM 718 O TRP A 48 15.238 -3.284 1.727 1.00 0.00 O ATOM 719 CB TRP A 48 12.820 -0.859 1.090 1.00 0.00 C ATOM 720 CG TRP A 48 12.484 0.592 0.922 1.00 0.00 C ATOM 721 CD1 TRP A 48 13.340 1.596 0.569 1.00 0.00 C ATOM 722 CD2 TRP A 48 11.201 1.201 1.101 1.00 0.00 C ATOM 723 NE1 TRP A 48 12.666 2.792 0.519 1.00 0.00 N ATOM 724 CE2 TRP A 48 11.352 2.577 0.840 1.00 0.00 C ATOM 725 CE3 TRP A 48 9.938 0.718 1.455 1.00 0.00 C ATOM 726 CZ2 TRP A 48 10.289 3.471 0.923 1.00 0.00 C ATOM 727 CZ3 TRP A 48 8.884 1.607 1.537 1.00 0.00 C ATOM 728 CH2 TRP A 48 9.064 2.971 1.271 1.00 0.00 C ATOM 0 H TRP A 48 14.433 -1.928 -0.690 1.00 0.00 H new ATOM 0 HA TRP A 48 14.785 -0.259 1.722 1.00 0.00 H new ATOM 0 HB2 TRP A 48 12.447 -1.413 0.228 1.00 0.00 H new ATOM 0 HB3 TRP A 48 12.300 -1.246 1.967 1.00 0.00 H new ATOM 0 HD1 TRP A 48 14.392 1.468 0.360 1.00 0.00 H new ATOM 0 HE1 TRP A 48 13.078 3.694 0.281 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.789 -0.332 1.661 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.426 4.523 0.720 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 7.904 1.245 1.811 1.00 0.00 H new ATOM 0 HH2 TRP A 48 8.219 3.640 1.342 1.00 0.00 H new ATOM 739 N SER A 49 13.965 -2.327 3.316 1.00 0.00 N ATOM 740 CA SER A 49 14.109 -3.434 4.253 1.00 0.00 C ATOM 741 C SER A 49 12.798 -4.203 4.392 1.00 0.00 C ATOM 742 O SER A 49 11.714 -3.622 4.322 1.00 0.00 O ATOM 743 CB SER A 49 14.557 -2.918 5.622 1.00 0.00 C ATOM 744 OG SER A 49 15.932 -2.576 5.612 1.00 0.00 O ATOM 0 H SER A 49 13.388 -1.558 3.657 1.00 0.00 H new ATOM 0 HA SER A 49 14.868 -4.111 3.861 1.00 0.00 H new ATOM 0 HB2 SER A 49 13.964 -2.046 5.898 1.00 0.00 H new ATOM 0 HB3 SER A 49 14.374 -3.680 6.379 1.00 0.00 H new ATOM 0 HG SER A 49 16.194 -2.247 6.497 1.00 0.00 H new ATOM 750 N VAL A 50 12.905 -5.513 4.588 1.00 0.00 N ATOM 751 CA VAL A 50 11.729 -6.362 4.737 1.00 0.00 C ATOM 752 C VAL A 50 10.742 -5.764 5.733 1.00 0.00 C ATOM 753 O VAL A 50 9.532 -5.957 5.615 1.00 0.00 O ATOM 754 CB VAL A 50 12.115 -7.779 5.202 1.00 0.00 C ATOM 755 CG1 VAL A 50 12.923 -7.716 6.490 1.00 0.00 C ATOM 756 CG2 VAL A 50 10.872 -8.637 5.384 1.00 0.00 C ATOM 0 H VAL A 50 13.794 -6.010 4.647 1.00 0.00 H new ATOM 0 HA VAL A 50 11.258 -6.425 3.756 1.00 0.00 H new ATOM 0 HB VAL A 50 12.736 -8.239 4.433 1.00 0.00 H new ATOM 0 HG11 VAL A 50 13.187 -8.726 6.804 1.00 0.00 H new ATOM 0 HG12 VAL A 50 13.832 -7.139 6.321 1.00 0.00 H new ATOM 0 HG13 VAL A 50 12.329 -7.238 7.269 1.00 0.00 H new ATOM 0 HG21 VAL A 50 11.163 -9.635 5.713 1.00 0.00 H new ATOM 0 HG22 VAL A 50 10.223 -8.183 6.133 1.00 0.00 H new ATOM 0 HG23 VAL A 50 10.338 -8.709 4.437 1.00 0.00 H new ATOM 766 N ARG A 51 11.266 -5.035 6.712 1.00 0.00 N ATOM 767 CA ARG A 51 10.431 -4.408 7.730 1.00 0.00 C ATOM 768 C ARG A 51 9.888 -3.069 7.238 1.00 0.00 C ATOM 769 O ARG A 51 8.708 -2.763 7.413 1.00 0.00 O ATOM 770 CB ARG A 51 11.227 -4.205 9.020 1.00 0.00 C ATOM 771 CG ARG A 51 12.506 -3.407 8.827 1.00 0.00 C ATOM 772 CD ARG A 51 13.193 -3.124 10.154 1.00 0.00 C ATOM 773 NE ARG A 51 14.021 -4.245 10.591 1.00 0.00 N ATOM 774 CZ ARG A 51 13.550 -5.287 11.267 1.00 0.00 C ATOM 775 NH1 ARG A 51 12.264 -5.351 11.582 1.00 0.00 N ATOM 776 NH2 ARG A 51 14.367 -6.268 11.630 1.00 0.00 N ATOM 0 H ARG A 51 12.265 -4.864 6.822 1.00 0.00 H new ATOM 0 HA ARG A 51 9.589 -5.070 7.932 1.00 0.00 H new ATOM 0 HB2 ARG A 51 10.597 -3.695 9.749 1.00 0.00 H new ATOM 0 HB3 ARG A 51 11.477 -5.179 9.440 1.00 0.00 H new ATOM 0 HG2 ARG A 51 13.184 -3.957 8.175 1.00 0.00 H new ATOM 0 HG3 ARG A 51 12.277 -2.466 8.327 1.00 0.00 H new ATOM 0 HD2 ARG A 51 13.812 -2.232 10.059 1.00 0.00 H new ATOM 0 HD3 ARG A 51 12.441 -2.911 10.914 1.00 0.00 H new ATOM 0 HE ARG A 51 15.015 -4.227 10.365 1.00 0.00 H new ATOM 0 HH11 ARG A 51 11.633 -4.599 11.305 1.00 0.00 H new ATOM 0 HH12 ARG A 51 11.905 -6.152 12.101 1.00 0.00 H new ATOM 0 HH21 ARG A 51 15.357 -6.222 11.390 1.00 0.00 H new ATOM 0 HH22 ARG A 51 14.005 -7.068 12.149 1.00 0.00 H new ATOM 790 N LYS A 52 10.757 -2.274 6.622 1.00 0.00 N ATOM 791 CA LYS A 52 10.367 -0.969 6.104 1.00 0.00 C ATOM 792 C LYS A 52 9.220 -1.100 5.107 1.00 0.00 C ATOM 793 O LYS A 52 8.206 -0.409 5.219 1.00 0.00 O ATOM 794 CB LYS A 52 11.561 -0.284 5.436 1.00 0.00 C ATOM 795 CG LYS A 52 11.237 1.086 4.867 1.00 0.00 C ATOM 796 CD LYS A 52 12.467 1.977 4.823 1.00 0.00 C ATOM 797 CE LYS A 52 12.094 3.447 4.945 1.00 0.00 C ATOM 798 NZ LYS A 52 11.841 4.067 3.615 1.00 0.00 N ATOM 0 H LYS A 52 11.737 -2.512 6.470 1.00 0.00 H new ATOM 0 HA LYS A 52 10.029 -0.360 6.942 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.366 -0.184 6.164 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.933 -0.922 4.635 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.830 0.976 3.862 1.00 0.00 H new ATOM 0 HG3 LYS A 52 10.465 1.560 5.474 1.00 0.00 H new ATOM 0 HD2 LYS A 52 13.145 1.704 5.632 1.00 0.00 H new ATOM 0 HD3 LYS A 52 13.004 1.813 3.889 1.00 0.00 H new ATOM 0 HE2 LYS A 52 11.204 3.546 5.567 1.00 0.00 H new ATOM 0 HE3 LYS A 52 12.897 3.985 5.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 11.117 4.808 3.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 12.722 4.487 3.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 11.507 3.340 2.951 1.00 0.00 H new ATOM 812 N ILE A 53 9.385 -1.990 4.135 1.00 0.00 N ATOM 813 CA ILE A 53 8.363 -2.213 3.121 1.00 0.00 C ATOM 814 C ILE A 53 7.025 -2.573 3.759 1.00 0.00 C ATOM 815 O ILE A 53 5.995 -1.978 3.441 1.00 0.00 O ATOM 816 CB ILE A 53 8.771 -3.333 2.146 1.00 0.00 C ATOM 817 CG1 ILE A 53 10.101 -2.991 1.471 1.00 0.00 C ATOM 818 CG2 ILE A 53 7.683 -3.552 1.105 1.00 0.00 C ATOM 819 CD1 ILE A 53 10.838 -4.201 0.941 1.00 0.00 C ATOM 0 H ILE A 53 10.218 -2.569 4.028 1.00 0.00 H new ATOM 0 HA ILE A 53 8.260 -1.280 2.567 1.00 0.00 H new ATOM 0 HB ILE A 53 8.898 -4.257 2.710 1.00 0.00 H new ATOM 0 HG12 ILE A 53 9.915 -2.300 0.649 1.00 0.00 H new ATOM 0 HG13 ILE A 53 10.739 -2.471 2.186 1.00 0.00 H new ATOM 0 HG21 ILE A 53 7.986 -4.347 0.423 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.755 -3.835 1.602 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.527 -2.631 0.543 1.00 0.00 H new ATOM 0 HD11 ILE A 53 11.771 -3.884 0.476 1.00 0.00 H new ATOM 0 HD12 ILE A 53 11.056 -4.883 1.763 1.00 0.00 H new ATOM 0 HD13 ILE A 53 10.219 -4.709 0.202 1.00 0.00 H new ATOM 831 N GLN A 54 7.049 -3.548 4.662 1.00 0.00 N ATOM 832 CA GLN A 54 5.838 -3.986 5.345 1.00 0.00 C ATOM 833 C GLN A 54 5.000 -2.791 5.787 1.00 0.00 C ATOM 834 O GLN A 54 3.773 -2.808 5.680 1.00 0.00 O ATOM 835 CB GLN A 54 6.195 -4.849 6.557 1.00 0.00 C ATOM 836 CG GLN A 54 6.394 -6.318 6.220 1.00 0.00 C ATOM 837 CD GLN A 54 6.131 -7.229 7.403 1.00 0.00 C ATOM 838 OE1 GLN A 54 5.711 -6.777 8.468 1.00 0.00 O ATOM 839 NE2 GLN A 54 6.378 -8.521 7.222 1.00 0.00 N ATOM 0 H GLN A 54 7.894 -4.049 4.937 1.00 0.00 H new ATOM 0 HA GLN A 54 5.251 -4.580 4.645 1.00 0.00 H new ATOM 0 HB2 GLN A 54 7.107 -4.462 7.012 1.00 0.00 H new ATOM 0 HB3 GLN A 54 5.404 -4.759 7.302 1.00 0.00 H new ATOM 0 HG2 GLN A 54 5.730 -6.592 5.401 1.00 0.00 H new ATOM 0 HG3 GLN A 54 7.414 -6.471 5.868 1.00 0.00 H new ATOM 0 HE21 GLN A 54 6.726 -8.853 6.322 1.00 0.00 H new ATOM 0 HE22 GLN A 54 6.220 -9.182 7.983 1.00 0.00 H new ATOM 848 N CYS A 55 5.669 -1.756 6.282 1.00 0.00 N ATOM 849 CA CYS A 55 4.985 -0.552 6.741 1.00 0.00 C ATOM 850 C CYS A 55 4.133 0.048 5.626 1.00 0.00 C ATOM 851 O CYS A 55 2.980 0.419 5.845 1.00 0.00 O ATOM 852 CB CYS A 55 6.001 0.480 7.234 1.00 0.00 C ATOM 853 SG CYS A 55 5.293 1.764 8.292 1.00 0.00 S ATOM 0 H CYS A 55 6.684 -1.726 6.376 1.00 0.00 H new ATOM 0 HA CYS A 55 4.329 -0.829 7.566 1.00 0.00 H new ATOM 0 HB2 CYS A 55 6.789 -0.035 7.783 1.00 0.00 H new ATOM 0 HB3 CYS A 55 6.471 0.953 6.371 1.00 0.00 H new ATOM 0 HG CYS A 55 6.229 2.588 8.660 1.00 0.00 H new ATOM 859 N TRP A 56 4.709 0.140 4.433 1.00 0.00 N ATOM 860 CA TRP A 56 4.003 0.696 3.285 1.00 0.00 C ATOM 861 C TRP A 56 2.733 -0.095 2.991 1.00 0.00 C ATOM 862 O TRP A 56 1.639 0.467 2.934 1.00 0.00 O ATOM 863 CB TRP A 56 4.912 0.701 2.055 1.00 0.00 C ATOM 864 CG TRP A 56 4.331 1.444 0.890 1.00 0.00 C ATOM 865 CD1 TRP A 56 4.625 2.721 0.503 1.00 0.00 C ATOM 866 CD2 TRP A 56 3.355 0.957 -0.037 1.00 0.00 C ATOM 867 NE1 TRP A 56 3.891 3.056 -0.609 1.00 0.00 N ATOM 868 CE2 TRP A 56 3.105 1.991 -0.961 1.00 0.00 C ATOM 869 CE3 TRP A 56 2.670 -0.253 -0.179 1.00 0.00 C ATOM 870 CZ2 TRP A 56 2.198 1.850 -2.008 1.00 0.00 C ATOM 871 CZ3 TRP A 56 1.770 -0.391 -1.218 1.00 0.00 C ATOM 872 CH2 TRP A 56 1.541 0.655 -2.122 1.00 0.00 C ATOM 0 H TRP A 56 5.663 -0.163 4.236 1.00 0.00 H new ATOM 0 HA TRP A 56 3.722 1.722 3.525 1.00 0.00 H new ATOM 0 HB2 TRP A 56 5.869 1.149 2.321 1.00 0.00 H new ATOM 0 HB3 TRP A 56 5.113 -0.328 1.757 1.00 0.00 H new ATOM 0 HD1 TRP A 56 5.331 3.371 0.998 1.00 0.00 H new ATOM 0 HE1 TRP A 56 3.926 3.953 -1.094 1.00 0.00 H new ATOM 0 HE3 TRP A 56 2.841 -1.066 0.511 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 2.019 2.655 -2.705 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 1.234 -1.321 -1.336 1.00 0.00 H new ATOM 0 HH2 TRP A 56 0.832 0.515 -2.925 1.00 0.00 H new ATOM 883 N PHE A 57 2.885 -1.402 2.805 1.00 0.00 N ATOM 884 CA PHE A 57 1.750 -2.271 2.516 1.00 0.00 C ATOM 885 C PHE A 57 0.621 -2.041 3.517 1.00 0.00 C ATOM 886 O PHE A 57 -0.553 -2.007 3.148 1.00 0.00 O ATOM 887 CB PHE A 57 2.182 -3.738 2.546 1.00 0.00 C ATOM 888 CG PHE A 57 2.693 -4.239 1.225 1.00 0.00 C ATOM 889 CD1 PHE A 57 1.812 -4.574 0.209 1.00 0.00 C ATOM 890 CD2 PHE A 57 4.053 -4.375 1.000 1.00 0.00 C ATOM 891 CE1 PHE A 57 2.279 -5.037 -1.006 1.00 0.00 C ATOM 892 CE2 PHE A 57 4.526 -4.836 -0.215 1.00 0.00 C ATOM 893 CZ PHE A 57 3.638 -5.167 -1.219 1.00 0.00 C ATOM 0 H PHE A 57 3.783 -1.883 2.849 1.00 0.00 H new ATOM 0 HA PHE A 57 1.384 -2.028 1.519 1.00 0.00 H new ATOM 0 HB2 PHE A 57 2.960 -3.864 3.299 1.00 0.00 H new ATOM 0 HB3 PHE A 57 1.336 -4.351 2.856 1.00 0.00 H new ATOM 0 HD1 PHE A 57 0.749 -4.472 0.369 1.00 0.00 H new ATOM 0 HD2 PHE A 57 4.752 -4.118 1.782 1.00 0.00 H new ATOM 0 HE1 PHE A 57 1.582 -5.297 -1.789 1.00 0.00 H new ATOM 0 HE2 PHE A 57 5.589 -4.937 -0.378 1.00 0.00 H new ATOM 0 HZ PHE A 57 4.005 -5.527 -2.169 1.00 0.00 H new ATOM 903 N ARG A 58 0.986 -1.884 4.786 1.00 0.00 N ATOM 904 CA ARG A 58 0.005 -1.660 5.841 1.00 0.00 C ATOM 905 C ARG A 58 -0.813 -0.402 5.564 1.00 0.00 C ATOM 906 O ARG A 58 -2.044 -0.437 5.558 1.00 0.00 O ATOM 907 CB ARG A 58 0.702 -1.540 7.197 1.00 0.00 C ATOM 908 CG ARG A 58 -0.257 -1.331 8.358 1.00 0.00 C ATOM 909 CD ARG A 58 -0.522 0.146 8.603 1.00 0.00 C ATOM 910 NE ARG A 58 -1.367 0.364 9.774 1.00 0.00 N ATOM 911 CZ ARG A 58 -1.433 1.518 10.428 1.00 0.00 C ATOM 912 NH1 ARG A 58 -0.708 2.553 10.027 1.00 0.00 N ATOM 913 NH2 ARG A 58 -2.225 1.639 11.485 1.00 0.00 N ATOM 0 H ARG A 58 1.954 -1.908 5.108 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.671 -2.515 5.862 1.00 0.00 H new ATOM 0 HB2 ARG A 58 1.286 -2.443 7.377 1.00 0.00 H new ATOM 0 HB3 ARG A 58 1.405 -0.707 7.163 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -1.198 -1.841 8.151 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.158 -1.782 9.260 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.426 0.667 8.738 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -1.001 0.579 7.725 1.00 0.00 H new ATOM 0 HE ARG A 58 -1.938 -0.413 10.108 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -0.098 2.464 9.215 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -0.760 3.438 10.531 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -2.784 0.845 11.797 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -2.275 2.526 11.986 1.00 0.00 H new ATOM 927 N HIS A 59 -0.120 0.710 5.336 1.00 0.00 N ATOM 928 CA HIS A 59 -0.782 1.980 5.058 1.00 0.00 C ATOM 929 C HIS A 59 -1.742 1.846 3.880 1.00 0.00 C ATOM 930 O HIS A 59 -2.872 2.332 3.929 1.00 0.00 O ATOM 931 CB HIS A 59 0.254 3.066 4.767 1.00 0.00 C ATOM 932 CG HIS A 59 -0.291 4.457 4.872 1.00 0.00 C ATOM 933 ND1 HIS A 59 0.286 5.434 5.655 1.00 0.00 N ATOM 934 CD2 HIS A 59 -1.366 5.033 4.285 1.00 0.00 C ATOM 935 CE1 HIS A 59 -0.412 6.551 5.547 1.00 0.00 C ATOM 936 NE2 HIS A 59 -1.419 6.334 4.721 1.00 0.00 N ATOM 0 H HIS A 59 0.899 0.757 5.338 1.00 0.00 H new ATOM 0 HA HIS A 59 -1.356 2.263 5.940 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.087 2.958 5.462 1.00 0.00 H new ATOM 0 HB3 HIS A 59 0.654 2.916 3.764 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -2.054 4.558 3.601 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -0.196 7.483 6.049 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -2.122 7.021 4.451 1.00 0.00 H new