USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=11 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 Set 1.1: A 29 ASN : amide:sc= -0.421 K(o=-3.3,f=-5.5!) USER MOD Set 1.2: A 36 GLN : amide:sc= -2.86! X(o=-3.3!,f=-3.2) USER MOD Set 2.1: A 25 TYR OH : rot -155:sc= 0.173 USER MOD Set 2.2: A 43 LYS NZ :NH3+ -132:sc= 0.0923 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00607 USER MOD Single : A 18 GLN :FLIP amide:sc= -0.189 F(o=-4.1!,f=-0.19) USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 30 ASN :FLIP amide:sc= -0.324 F(o=-1.6!,f=-0.32) USER MOD Single : A 31 SER OG : rot 180:sc= -0.0833 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00388) USER MOD Single : A 40 MET CE :methyl -153:sc= -2.86 (180deg=-4.31!) USER MOD Single : A 44 SER OG : rot -64:sc= 0.0655 USER MOD Single : A 48 GLN : amide:sc= -0.991 X(o=-0.99,f=-0.6) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 HIS : no HD1:sc= -0.221 X(o=-0.22,f=-0.042) USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 THR OG1 : rot 85:sc= 0.474 USER MOD ----------------------------------------------------------------- ATOM 207 N THR A 15 -6.312 -1.368 -7.687 1.00 0.00 N ATOM 208 CA THR A 15 -7.543 -0.999 -6.999 1.00 0.00 C ATOM 209 C THR A 15 -7.249 -0.414 -5.622 1.00 0.00 C ATOM 210 O THR A 15 -6.247 -0.756 -4.993 1.00 0.00 O ATOM 211 CB THR A 15 -8.483 -2.208 -6.841 1.00 0.00 C ATOM 212 OG1 THR A 15 -8.190 -2.900 -5.621 1.00 0.00 O ATOM 213 CG2 THR A 15 -8.340 -3.162 -8.017 1.00 0.00 C ATOM 0 HA THR A 15 -8.034 -0.245 -7.614 1.00 0.00 H new ATOM 0 HB THR A 15 -9.509 -1.841 -6.814 1.00 0.00 H new ATOM 0 HG1 THR A 15 -8.793 -3.667 -5.527 1.00 0.00 H new ATOM 0 HG21 THR A 15 -9.014 -4.008 -7.883 1.00 0.00 H new ATOM 0 HG22 THR A 15 -8.591 -2.641 -8.941 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.312 -3.521 -8.071 1.00 0.00 H new ATOM 221 N ASP A 16 -8.128 0.468 -5.159 1.00 0.00 N ATOM 222 CA ASP A 16 -7.964 1.099 -3.855 1.00 0.00 C ATOM 223 C ASP A 16 -7.736 0.051 -2.769 1.00 0.00 C ATOM 224 O ASP A 16 -6.967 0.270 -1.833 1.00 0.00 O ATOM 225 CB ASP A 16 -9.192 1.945 -3.515 1.00 0.00 C ATOM 226 CG ASP A 16 -9.757 2.658 -4.728 1.00 0.00 C ATOM 227 OD1 ASP A 16 -8.961 3.214 -5.514 1.00 0.00 O ATOM 228 OD2 ASP A 16 -10.995 2.660 -4.891 1.00 0.00 O ATOM 0 H ASP A 16 -8.962 0.762 -5.668 1.00 0.00 H new ATOM 0 HA ASP A 16 -7.088 1.746 -3.900 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.961 1.306 -3.082 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -8.924 2.681 -2.757 1.00 0.00 H new ATOM 233 N ASP A 17 -8.410 -1.085 -2.901 1.00 0.00 N ATOM 234 CA ASP A 17 -8.282 -2.167 -1.931 1.00 0.00 C ATOM 235 C ASP A 17 -6.889 -2.787 -1.990 1.00 0.00 C ATOM 236 O ASP A 17 -6.405 -3.342 -1.004 1.00 0.00 O ATOM 237 CB ASP A 17 -9.342 -3.239 -2.188 1.00 0.00 C ATOM 238 CG ASP A 17 -10.704 -2.647 -2.490 1.00 0.00 C ATOM 239 OD1 ASP A 17 -11.351 -2.136 -1.552 1.00 0.00 O ATOM 240 OD2 ASP A 17 -11.123 -2.692 -3.666 1.00 0.00 O ATOM 0 H ASP A 17 -9.051 -1.281 -3.670 1.00 0.00 H new ATOM 0 HA ASP A 17 -8.433 -1.749 -0.935 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.027 -3.864 -3.024 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.417 -3.888 -1.316 1.00 0.00 H new ATOM 245 N GLN A 18 -6.251 -2.687 -3.151 1.00 0.00 N ATOM 246 CA GLN A 18 -4.915 -3.240 -3.338 1.00 0.00 C ATOM 247 C GLN A 18 -3.846 -2.229 -2.934 1.00 0.00 C ATOM 248 O GLN A 18 -2.821 -2.591 -2.356 1.00 0.00 O ATOM 249 CB GLN A 18 -4.712 -3.659 -4.795 1.00 0.00 C ATOM 250 CG GLN A 18 -5.499 -4.900 -5.186 1.00 0.00 C ATOM 251 CD GLN A 18 -5.465 -5.166 -6.678 1.00 0.00 C ATOM 252 OE1 GLN A 18 -4.439 -4.655 -7.348 1.00 0.00 O flip ATOM 253 NE2 GLN A 18 -6.353 -5.823 -7.223 1.00 0.00 N flip ATOM 0 H GLN A 18 -6.637 -2.228 -3.976 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.820 -4.118 -2.699 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.003 -2.834 -5.446 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.651 -3.842 -4.967 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.095 -5.763 -4.657 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.534 -4.785 -4.865 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -7.124 -6.197 -6.669 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.318 -5.993 -8.228 1.00 0.00 H new ATOM 262 N LEU A 19 -4.093 -0.961 -3.242 1.00 0.00 N ATOM 263 CA LEU A 19 -3.152 0.104 -2.912 1.00 0.00 C ATOM 264 C LEU A 19 -2.970 0.221 -1.402 1.00 0.00 C ATOM 265 O LEU A 19 -1.850 0.149 -0.894 1.00 0.00 O ATOM 266 CB LEU A 19 -3.638 1.437 -3.483 1.00 0.00 C ATOM 267 CG LEU A 19 -2.730 2.643 -3.238 1.00 0.00 C ATOM 268 CD1 LEU A 19 -1.390 2.453 -3.932 1.00 0.00 C ATOM 269 CD2 LEU A 19 -3.403 3.922 -3.715 1.00 0.00 C ATOM 0 H LEU A 19 -4.937 -0.645 -3.720 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.189 -0.145 -3.358 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.773 1.321 -4.558 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.619 1.654 -3.061 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.551 2.727 -2.166 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.758 3.321 -3.746 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.902 1.559 -3.543 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.548 2.342 -5.005 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.743 4.770 -3.533 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.612 3.847 -4.782 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.337 4.066 -3.172 1.00 0.00 H new ATOM 281 N ARG A 20 -4.078 0.398 -0.690 1.00 0.00 N ATOM 282 CA ARG A 20 -4.041 0.523 0.762 1.00 0.00 C ATOM 283 C ARG A 20 -3.026 -0.443 1.366 1.00 0.00 C ATOM 284 O ARG A 20 -2.305 -0.099 2.303 1.00 0.00 O ATOM 285 CB ARG A 20 -5.427 0.259 1.354 1.00 0.00 C ATOM 286 CG ARG A 20 -5.781 -1.216 1.439 1.00 0.00 C ATOM 287 CD ARG A 20 -7.200 -1.419 1.948 1.00 0.00 C ATOM 288 NE ARG A 20 -7.711 -2.750 1.628 1.00 0.00 N ATOM 289 CZ ARG A 20 -7.334 -3.854 2.264 1.00 0.00 C ATOM 290 NH1 ARG A 20 -6.449 -3.787 3.249 1.00 0.00 N ATOM 291 NH2 ARG A 20 -7.844 -5.028 1.916 1.00 0.00 N ATOM 0 H ARG A 20 -5.012 0.458 -1.095 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.737 1.541 1.006 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.475 0.694 2.352 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.175 0.769 0.747 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.677 -1.674 0.455 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.079 -1.722 2.102 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.222 -1.272 3.028 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.854 -0.665 1.510 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.394 -2.836 0.876 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.055 -2.886 3.521 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.162 -4.636 3.735 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.526 -5.084 1.160 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.554 -5.875 2.405 1.00 0.00 H new ATOM 305 N VAL A 21 -2.975 -1.655 0.823 1.00 0.00 N ATOM 306 CA VAL A 21 -2.049 -2.672 1.307 1.00 0.00 C ATOM 307 C VAL A 21 -0.602 -2.234 1.111 1.00 0.00 C ATOM 308 O VAL A 21 0.245 -2.444 1.981 1.00 0.00 O ATOM 309 CB VAL A 21 -2.268 -4.018 0.590 1.00 0.00 C ATOM 310 CG1 VAL A 21 -1.197 -5.019 0.995 1.00 0.00 C ATOM 311 CG2 VAL A 21 -3.657 -4.560 0.889 1.00 0.00 C ATOM 0 H VAL A 21 -3.564 -1.957 0.047 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.247 -2.800 2.371 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.190 -3.855 -0.485 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.368 -5.964 0.479 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.215 -4.630 0.725 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.239 -5.181 2.072 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.795 -5.511 0.375 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.766 -4.709 1.963 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.407 -3.849 0.544 1.00 0.00 H new ATOM 321 N LEU A 22 -0.324 -1.624 -0.035 1.00 0.00 N ATOM 322 CA LEU A 22 1.022 -1.155 -0.345 1.00 0.00 C ATOM 323 C LEU A 22 1.368 0.087 0.470 1.00 0.00 C ATOM 324 O LEU A 22 2.514 0.273 0.881 1.00 0.00 O ATOM 325 CB LEU A 22 1.145 -0.848 -1.839 1.00 0.00 C ATOM 326 CG LEU A 22 0.490 -1.853 -2.787 1.00 0.00 C ATOM 327 CD1 LEU A 22 0.364 -1.266 -4.184 1.00 0.00 C ATOM 328 CD2 LEU A 22 1.286 -3.150 -2.821 1.00 0.00 C ATOM 0 H LEU A 22 -1.012 -1.442 -0.765 1.00 0.00 H new ATOM 0 HA LEU A 22 1.724 -1.946 -0.083 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.709 0.134 -2.025 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.204 -0.779 -2.089 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.511 -2.074 -2.417 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.104 -1.996 -4.844 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.248 -0.365 -4.146 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.354 -1.016 -4.564 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.806 -3.854 -3.501 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.299 -2.946 -3.167 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.324 -3.580 -1.820 1.00 0.00 H new ATOM 340 N ARG A 23 0.369 0.932 0.703 1.00 0.00 N ATOM 341 CA ARG A 23 0.567 2.155 1.471 1.00 0.00 C ATOM 342 C ARG A 23 0.842 1.838 2.938 1.00 0.00 C ATOM 343 O ARG A 23 1.740 2.416 3.550 1.00 0.00 O ATOM 344 CB ARG A 23 -0.661 3.060 1.356 1.00 0.00 C ATOM 345 CG ARG A 23 -0.645 3.954 0.126 1.00 0.00 C ATOM 346 CD ARG A 23 0.039 5.281 0.411 1.00 0.00 C ATOM 347 NE ARG A 23 1.479 5.217 0.173 1.00 0.00 N ATOM 348 CZ ARG A 23 2.225 6.279 -0.109 1.00 0.00 C ATOM 349 NH1 ARG A 23 1.671 7.481 -0.187 1.00 0.00 N ATOM 350 NH2 ARG A 23 3.529 6.140 -0.312 1.00 0.00 N ATOM 0 H ARG A 23 -0.585 0.792 0.371 1.00 0.00 H new ATOM 0 HA ARG A 23 1.433 2.675 1.061 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.558 2.441 1.333 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.727 3.684 2.247 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.129 3.445 -0.688 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.667 4.134 -0.207 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.398 6.057 -0.218 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.145 5.569 1.446 1.00 0.00 H new ATOM 0 HE ARG A 23 1.936 4.307 0.226 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.669 7.592 -0.030 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.247 8.295 -0.404 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.959 5.217 -0.252 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.101 6.956 -0.529 1.00 0.00 H new ATOM 364 N GLN A 24 0.062 0.917 3.495 1.00 0.00 N ATOM 365 CA GLN A 24 0.221 0.524 4.890 1.00 0.00 C ATOM 366 C GLN A 24 1.663 0.119 5.181 1.00 0.00 C ATOM 367 O GLN A 24 2.243 0.531 6.186 1.00 0.00 O ATOM 368 CB GLN A 24 -0.724 -0.630 5.228 1.00 0.00 C ATOM 369 CG GLN A 24 -2.194 -0.245 5.187 1.00 0.00 C ATOM 370 CD GLN A 24 -2.699 0.273 6.520 1.00 0.00 C ATOM 371 OE1 GLN A 24 -1.944 0.856 7.299 1.00 0.00 O ATOM 372 NE2 GLN A 24 -3.982 0.062 6.789 1.00 0.00 N ATOM 0 H GLN A 24 -0.686 0.429 3.002 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.029 1.382 5.514 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.551 -1.447 4.527 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.483 -1.006 6.222 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.345 0.519 4.424 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.785 -1.112 4.891 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.571 -0.426 6.114 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.379 0.388 7.671 1.00 0.00 H new ATOM 381 N TYR A 25 2.234 -0.690 4.296 1.00 0.00 N ATOM 382 CA TYR A 25 3.607 -1.154 4.459 1.00 0.00 C ATOM 383 C TYR A 25 4.588 0.012 4.382 1.00 0.00 C ATOM 384 O TYR A 25 5.630 0.005 5.037 1.00 0.00 O ATOM 385 CB TYR A 25 3.947 -2.193 3.389 1.00 0.00 C ATOM 386 CG TYR A 25 3.503 -3.594 3.744 1.00 0.00 C ATOM 387 CD1 TYR A 25 2.154 -3.906 3.869 1.00 0.00 C ATOM 388 CD2 TYR A 25 4.431 -4.607 3.954 1.00 0.00 C ATOM 389 CE1 TYR A 25 1.744 -5.185 4.194 1.00 0.00 C ATOM 390 CE2 TYR A 25 4.030 -5.888 4.277 1.00 0.00 C ATOM 391 CZ TYR A 25 2.685 -6.172 4.396 1.00 0.00 C ATOM 392 OH TYR A 25 2.281 -7.448 4.719 1.00 0.00 O ATOM 0 H TYR A 25 1.768 -1.038 3.458 1.00 0.00 H new ATOM 0 HA TYR A 25 3.694 -1.614 5.443 1.00 0.00 H new ATOM 0 HB2 TYR A 25 3.480 -1.900 2.449 1.00 0.00 H new ATOM 0 HB3 TYR A 25 5.024 -2.193 3.224 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.414 -3.136 3.709 1.00 0.00 H new ATOM 0 HD2 TYR A 25 5.485 -4.388 3.863 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.692 -5.410 4.289 1.00 0.00 H new ATOM 0 HE2 TYR A 25 4.765 -6.663 4.436 1.00 0.00 H new ATOM 0 HH TYR A 25 2.999 -7.906 5.203 1.00 0.00 H new ATOM 402 N PHE A 26 4.246 1.012 3.577 1.00 0.00 N ATOM 403 CA PHE A 26 5.096 2.186 3.413 1.00 0.00 C ATOM 404 C PHE A 26 5.516 2.747 4.768 1.00 0.00 C ATOM 405 O PHE A 26 6.698 2.994 5.010 1.00 0.00 O ATOM 406 CB PHE A 26 4.365 3.262 2.607 1.00 0.00 C ATOM 407 CG PHE A 26 5.289 4.227 1.920 1.00 0.00 C ATOM 408 CD1 PHE A 26 6.068 3.817 0.850 1.00 0.00 C ATOM 409 CD2 PHE A 26 5.377 5.543 2.344 1.00 0.00 C ATOM 410 CE1 PHE A 26 6.919 4.703 0.215 1.00 0.00 C ATOM 411 CE2 PHE A 26 6.226 6.433 1.713 1.00 0.00 C ATOM 412 CZ PHE A 26 6.999 6.012 0.648 1.00 0.00 C ATOM 0 H PHE A 26 3.387 1.033 3.028 1.00 0.00 H new ATOM 0 HA PHE A 26 5.992 1.882 2.872 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.735 2.780 1.860 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.703 3.816 3.272 1.00 0.00 H new ATOM 0 HD1 PHE A 26 6.010 2.794 0.508 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.776 5.877 3.177 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.520 4.372 -0.619 1.00 0.00 H new ATOM 0 HE2 PHE A 26 6.285 7.457 2.052 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.664 6.705 0.155 1.00 0.00 H new ATOM 422 N ASP A 27 4.541 2.946 5.648 1.00 0.00 N ATOM 423 CA ASP A 27 4.809 3.477 6.979 1.00 0.00 C ATOM 424 C ASP A 27 5.794 2.588 7.731 1.00 0.00 C ATOM 425 O ASP A 27 6.860 3.041 8.149 1.00 0.00 O ATOM 426 CB ASP A 27 3.507 3.602 7.773 1.00 0.00 C ATOM 427 CG ASP A 27 2.769 4.892 7.474 1.00 0.00 C ATOM 428 OD1 ASP A 27 3.422 5.863 7.036 1.00 0.00 O ATOM 429 OD2 ASP A 27 1.537 4.931 7.677 1.00 0.00 O ATOM 0 H ASP A 27 3.558 2.747 5.463 1.00 0.00 H new ATOM 0 HA ASP A 27 5.253 4.466 6.866 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.861 2.755 7.542 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.729 3.552 8.839 1.00 0.00 H new ATOM 434 N ILE A 28 5.430 1.321 7.901 1.00 0.00 N ATOM 435 CA ILE A 28 6.281 0.369 8.602 1.00 0.00 C ATOM 436 C ILE A 28 7.718 0.439 8.095 1.00 0.00 C ATOM 437 O ILE A 28 8.649 0.660 8.867 1.00 0.00 O ATOM 438 CB ILE A 28 5.763 -1.072 8.446 1.00 0.00 C ATOM 439 CG1 ILE A 28 4.434 -1.243 9.184 1.00 0.00 C ATOM 440 CG2 ILE A 28 6.793 -2.065 8.962 1.00 0.00 C ATOM 441 CD1 ILE A 28 3.224 -0.936 8.330 1.00 0.00 C ATOM 0 H ILE A 28 4.551 0.931 7.562 1.00 0.00 H new ATOM 0 HA ILE A 28 6.256 0.642 9.657 1.00 0.00 H new ATOM 0 HB ILE A 28 5.597 -1.269 7.387 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.360 -2.267 9.550 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.427 -0.591 10.058 1.00 0.00 H new ATOM 0 HG21 ILE A 28 6.411 -3.079 8.845 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.718 -1.957 8.395 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.989 -1.871 10.017 1.00 0.00 H new ATOM 0 HD11 ILE A 28 2.318 -1.078 8.919 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.274 0.097 7.986 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.207 -1.605 7.470 1.00 0.00 H new ATOM 453 N ASN A 29 7.888 0.250 6.790 1.00 0.00 N ATOM 454 CA ASN A 29 9.212 0.292 6.179 1.00 0.00 C ATOM 455 C ASN A 29 9.155 0.953 4.805 1.00 0.00 C ATOM 456 O ASN A 29 8.331 0.593 3.965 1.00 0.00 O ATOM 457 CB ASN A 29 9.784 -1.121 6.054 1.00 0.00 C ATOM 458 CG ASN A 29 8.731 -2.139 5.661 1.00 0.00 C ATOM 459 OD1 ASN A 29 7.662 -1.783 5.166 1.00 0.00 O ATOM 460 ND2 ASN A 29 9.030 -3.414 5.880 1.00 0.00 N ATOM 0 H ASN A 29 7.127 0.067 6.136 1.00 0.00 H new ATOM 0 HA ASN A 29 9.863 0.884 6.822 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.582 -1.123 5.311 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.232 -1.414 7.004 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.361 -4.144 5.635 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.929 -3.663 6.293 1.00 0.00 H new ATOM 467 N ASN A 30 10.037 1.922 4.583 1.00 0.00 N ATOM 468 CA ASN A 30 10.088 2.633 3.311 1.00 0.00 C ATOM 469 C ASN A 30 9.737 1.703 2.153 1.00 0.00 C ATOM 470 O ASN A 30 8.677 1.831 1.540 1.00 0.00 O ATOM 471 CB ASN A 30 11.478 3.234 3.093 1.00 0.00 C ATOM 472 CG ASN A 30 12.092 3.751 4.380 1.00 0.00 C ATOM 473 OD1 ASN A 30 11.257 4.296 5.257 1.00 0.00 O flip ATOM 474 ND2 ASN A 30 13.303 3.661 4.583 1.00 0.00 N flip ATOM 0 H ASN A 30 10.726 2.233 5.268 1.00 0.00 H new ATOM 0 HA ASN A 30 9.353 3.437 3.344 1.00 0.00 H new ATOM 0 HB2 ASN A 30 12.133 2.479 2.658 1.00 0.00 H new ATOM 0 HB3 ASN A 30 11.410 4.049 2.373 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.908 3.234 3.881 1.00 0.00 H new ATOM 0 HD22 ASN A 30 13.702 4.013 5.453 1.00 0.00 H new ATOM 481 N SER A 31 10.634 0.767 1.860 1.00 0.00 N ATOM 482 CA SER A 31 10.421 -0.182 0.774 1.00 0.00 C ATOM 483 C SER A 31 10.341 -1.609 1.308 1.00 0.00 C ATOM 484 O SER A 31 11.035 -1.986 2.253 1.00 0.00 O ATOM 485 CB SER A 31 11.547 -0.073 -0.255 1.00 0.00 C ATOM 486 OG SER A 31 11.908 1.279 -0.476 1.00 0.00 O ATOM 0 H SER A 31 11.515 0.646 2.360 1.00 0.00 H new ATOM 0 HA SER A 31 9.474 0.061 0.292 1.00 0.00 H new ATOM 0 HB2 SER A 31 12.416 -0.632 0.092 1.00 0.00 H new ATOM 0 HB3 SER A 31 11.230 -0.526 -1.194 1.00 0.00 H new ATOM 0 HG SER A 31 12.631 1.321 -1.136 1.00 0.00 H new ATOM 492 N PRO A 32 9.473 -2.424 0.690 1.00 0.00 N ATOM 493 CA PRO A 32 9.281 -3.822 1.085 1.00 0.00 C ATOM 494 C PRO A 32 10.488 -4.691 0.747 1.00 0.00 C ATOM 495 O PRO A 32 11.354 -4.292 -0.031 1.00 0.00 O ATOM 496 CB PRO A 32 8.063 -4.258 0.266 1.00 0.00 C ATOM 497 CG PRO A 32 8.062 -3.357 -0.921 1.00 0.00 C ATOM 498 CD PRO A 32 8.613 -2.042 -0.443 1.00 0.00 C ATOM 0 HA PRO A 32 9.148 -3.926 2.162 1.00 0.00 H new ATOM 0 HB2 PRO A 32 8.140 -5.304 -0.031 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.142 -4.156 0.841 1.00 0.00 H new ATOM 0 HG2 PRO A 32 8.674 -3.768 -1.724 1.00 0.00 H new ATOM 0 HG3 PRO A 32 7.054 -3.237 -1.319 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.179 -1.536 -1.225 1.00 0.00 H new ATOM 0 HD3 PRO A 32 7.819 -1.362 -0.134 1.00 0.00 H new ATOM 506 N SER A 33 10.538 -5.881 1.337 1.00 0.00 N ATOM 507 CA SER A 33 11.641 -6.805 1.100 1.00 0.00 C ATOM 508 C SER A 33 11.172 -8.017 0.301 1.00 0.00 C ATOM 509 O SER A 33 9.998 -8.383 0.339 1.00 0.00 O ATOM 510 CB SER A 33 12.246 -7.261 2.430 1.00 0.00 C ATOM 511 OG SER A 33 11.310 -8.008 3.187 1.00 0.00 O ATOM 0 H SER A 33 9.828 -6.228 1.982 1.00 0.00 H new ATOM 0 HA SER A 33 12.403 -6.282 0.522 1.00 0.00 H new ATOM 0 HB2 SER A 33 13.132 -7.867 2.241 1.00 0.00 H new ATOM 0 HB3 SER A 33 12.570 -6.392 3.002 1.00 0.00 H new ATOM 0 HG SER A 33 11.722 -8.289 4.031 1.00 0.00 H new ATOM 517 N GLU A 34 12.100 -8.635 -0.424 1.00 0.00 N ATOM 518 CA GLU A 34 11.782 -9.805 -1.234 1.00 0.00 C ATOM 519 C GLU A 34 10.725 -10.668 -0.552 1.00 0.00 C ATOM 520 O GLU A 34 9.913 -11.312 -1.215 1.00 0.00 O ATOM 521 CB GLU A 34 13.043 -10.632 -1.492 1.00 0.00 C ATOM 522 CG GLU A 34 13.910 -10.087 -2.614 1.00 0.00 C ATOM 523 CD GLU A 34 13.362 -10.420 -3.989 1.00 0.00 C ATOM 524 OE1 GLU A 34 12.239 -9.973 -4.303 1.00 0.00 O ATOM 525 OE2 GLU A 34 14.056 -11.126 -4.750 1.00 0.00 O ATOM 0 H GLU A 34 13.077 -8.345 -0.467 1.00 0.00 H new ATOM 0 HA GLU A 34 11.383 -9.458 -2.187 1.00 0.00 H new ATOM 0 HB2 GLU A 34 13.633 -10.674 -0.576 1.00 0.00 H new ATOM 0 HB3 GLU A 34 12.753 -11.655 -1.732 1.00 0.00 H new ATOM 0 HG2 GLU A 34 13.992 -9.005 -2.512 1.00 0.00 H new ATOM 0 HG3 GLU A 34 14.917 -10.493 -2.520 1.00 0.00 H new ATOM 532 N GLU A 35 10.743 -10.676 0.778 1.00 0.00 N ATOM 533 CA GLU A 35 9.787 -11.461 1.550 1.00 0.00 C ATOM 534 C GLU A 35 8.418 -10.787 1.566 1.00 0.00 C ATOM 535 O GLU A 35 7.399 -11.424 1.298 1.00 0.00 O ATOM 536 CB GLU A 35 10.290 -11.653 2.982 1.00 0.00 C ATOM 537 CG GLU A 35 11.278 -12.798 3.131 1.00 0.00 C ATOM 538 CD GLU A 35 11.336 -13.337 4.548 1.00 0.00 C ATOM 539 OE1 GLU A 35 12.102 -12.783 5.363 1.00 0.00 O ATOM 540 OE2 GLU A 35 10.614 -14.313 4.840 1.00 0.00 O ATOM 0 H GLU A 35 11.409 -10.148 1.342 1.00 0.00 H new ATOM 0 HA GLU A 35 9.687 -12.436 1.074 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.762 -10.730 3.319 1.00 0.00 H new ATOM 0 HB3 GLU A 35 9.437 -11.832 3.637 1.00 0.00 H new ATOM 0 HG2 GLU A 35 11.001 -13.603 2.451 1.00 0.00 H new ATOM 0 HG3 GLU A 35 12.270 -12.458 2.835 1.00 0.00 H new ATOM 547 N GLN A 36 8.403 -9.497 1.883 1.00 0.00 N ATOM 548 CA GLN A 36 7.159 -8.738 1.936 1.00 0.00 C ATOM 549 C GLN A 36 6.533 -8.623 0.551 1.00 0.00 C ATOM 550 O GLN A 36 5.330 -8.827 0.384 1.00 0.00 O ATOM 551 CB GLN A 36 7.412 -7.343 2.512 1.00 0.00 C ATOM 552 CG GLN A 36 8.097 -7.361 3.869 1.00 0.00 C ATOM 553 CD GLN A 36 7.112 -7.408 5.020 1.00 0.00 C ATOM 554 OE1 GLN A 36 6.664 -6.372 5.512 1.00 0.00 O ATOM 555 NE2 GLN A 36 6.768 -8.615 5.456 1.00 0.00 N ATOM 0 H GLN A 36 9.238 -8.955 2.107 1.00 0.00 H new ATOM 0 HA GLN A 36 6.465 -9.271 2.586 1.00 0.00 H new ATOM 0 HB2 GLN A 36 8.025 -6.776 1.812 1.00 0.00 H new ATOM 0 HB3 GLN A 36 6.461 -6.818 2.601 1.00 0.00 H new ATOM 0 HG2 GLN A 36 8.758 -8.226 3.926 1.00 0.00 H new ATOM 0 HG3 GLN A 36 8.723 -6.474 3.967 1.00 0.00 H new ATOM 0 HE21 GLN A 36 7.164 -9.447 5.019 1.00 0.00 H new ATOM 0 HE22 GLN A 36 6.108 -8.709 6.228 1.00 0.00 H new ATOM 564 N ILE A 37 7.355 -8.294 -0.440 1.00 0.00 N ATOM 565 CA ILE A 37 6.881 -8.152 -1.811 1.00 0.00 C ATOM 566 C ILE A 37 6.171 -9.418 -2.280 1.00 0.00 C ATOM 567 O ILE A 37 5.323 -9.373 -3.172 1.00 0.00 O ATOM 568 CB ILE A 37 8.038 -7.838 -2.777 1.00 0.00 C ATOM 569 CG1 ILE A 37 8.887 -6.687 -2.233 1.00 0.00 C ATOM 570 CG2 ILE A 37 7.498 -7.498 -4.158 1.00 0.00 C ATOM 571 CD1 ILE A 37 9.897 -6.159 -3.228 1.00 0.00 C ATOM 0 H ILE A 37 8.353 -8.121 -0.319 1.00 0.00 H new ATOM 0 HA ILE A 37 6.178 -7.319 -1.818 1.00 0.00 H new ATOM 0 HB ILE A 37 8.670 -8.722 -2.863 1.00 0.00 H new ATOM 0 HG12 ILE A 37 8.229 -5.873 -1.929 1.00 0.00 H new ATOM 0 HG13 ILE A 37 9.412 -7.024 -1.339 1.00 0.00 H new ATOM 0 HG21 ILE A 37 8.328 -7.278 -4.829 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.932 -8.345 -4.546 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.847 -6.627 -4.090 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.463 -5.345 -2.775 1.00 0.00 H new ATOM 0 HD12 ILE A 37 10.579 -6.960 -3.514 1.00 0.00 H new ATOM 0 HD13 ILE A 37 9.378 -5.791 -4.113 1.00 0.00 H new ATOM 583 N LYS A 38 6.522 -10.546 -1.673 1.00 0.00 N ATOM 584 CA LYS A 38 5.917 -11.825 -2.025 1.00 0.00 C ATOM 585 C LYS A 38 4.603 -12.030 -1.277 1.00 0.00 C ATOM 586 O LYS A 38 3.569 -12.304 -1.885 1.00 0.00 O ATOM 587 CB LYS A 38 6.880 -12.972 -1.711 1.00 0.00 C ATOM 588 CG LYS A 38 6.714 -14.173 -2.626 1.00 0.00 C ATOM 589 CD LYS A 38 7.392 -13.950 -3.968 1.00 0.00 C ATOM 590 CE LYS A 38 7.254 -15.166 -4.871 1.00 0.00 C ATOM 591 NZ LYS A 38 5.867 -15.314 -5.394 1.00 0.00 N ATOM 0 H LYS A 38 7.223 -10.601 -0.934 1.00 0.00 H new ATOM 0 HA LYS A 38 5.708 -11.817 -3.095 1.00 0.00 H new ATOM 0 HB2 LYS A 38 7.904 -12.607 -1.787 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.730 -13.289 -0.679 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.135 -15.057 -2.147 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.653 -14.369 -2.781 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.954 -13.080 -4.458 1.00 0.00 H new ATOM 0 HD3 LYS A 38 8.448 -13.730 -3.811 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.950 -15.079 -5.706 1.00 0.00 H new ATOM 0 HE3 LYS A 38 7.531 -16.063 -4.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 5.822 -16.134 -6.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 5.210 -15.456 -4.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 5.599 -14.455 -5.916 1.00 0.00 H new ATOM 605 N GLU A 39 4.653 -11.895 0.045 1.00 0.00 N ATOM 606 CA GLU A 39 3.466 -12.065 0.874 1.00 0.00 C ATOM 607 C GLU A 39 2.331 -11.167 0.391 1.00 0.00 C ATOM 608 O GLU A 39 1.165 -11.559 0.408 1.00 0.00 O ATOM 609 CB GLU A 39 3.791 -11.754 2.337 1.00 0.00 C ATOM 610 CG GLU A 39 3.622 -10.287 2.699 1.00 0.00 C ATOM 611 CD GLU A 39 3.768 -10.033 4.187 1.00 0.00 C ATOM 612 OE1 GLU A 39 3.159 -10.783 4.978 1.00 0.00 O ATOM 613 OE2 GLU A 39 4.490 -9.085 4.559 1.00 0.00 O ATOM 0 H GLU A 39 5.502 -11.669 0.564 1.00 0.00 H new ATOM 0 HA GLU A 39 3.143 -13.103 0.793 1.00 0.00 H new ATOM 0 HB2 GLU A 39 3.147 -12.355 2.979 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.818 -12.055 2.544 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.362 -9.696 2.159 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.640 -9.946 2.371 1.00 0.00 H new ATOM 620 N MET A 40 2.682 -9.959 -0.039 1.00 0.00 N ATOM 621 CA MET A 40 1.693 -9.005 -0.527 1.00 0.00 C ATOM 622 C MET A 40 1.219 -9.382 -1.927 1.00 0.00 C ATOM 623 O MET A 40 0.019 -9.431 -2.194 1.00 0.00 O ATOM 624 CB MET A 40 2.279 -7.592 -0.538 1.00 0.00 C ATOM 625 CG MET A 40 2.301 -6.933 0.832 1.00 0.00 C ATOM 626 SD MET A 40 3.052 -5.294 0.802 1.00 0.00 S ATOM 627 CE MET A 40 4.792 -5.719 0.775 1.00 0.00 C ATOM 0 H MET A 40 3.643 -9.618 -0.059 1.00 0.00 H new ATOM 0 HA MET A 40 0.836 -9.030 0.147 1.00 0.00 H new ATOM 0 HB2 MET A 40 3.296 -7.632 -0.929 1.00 0.00 H new ATOM 0 HB3 MET A 40 1.699 -6.972 -1.221 1.00 0.00 H new ATOM 0 HG2 MET A 40 1.281 -6.854 1.210 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.850 -7.568 1.527 1.00 0.00 H new ATOM 0 HE1 MET A 40 5.371 -4.911 1.223 1.00 0.00 H new ATOM 0 HE2 MET A 40 4.951 -6.637 1.341 1.00 0.00 H new ATOM 0 HE3 MET A 40 5.114 -5.868 -0.256 1.00 0.00 H new ATOM 637 N ALA A 41 2.170 -9.648 -2.817 1.00 0.00 N ATOM 638 CA ALA A 41 1.848 -10.023 -4.189 1.00 0.00 C ATOM 639 C ALA A 41 0.700 -11.024 -4.230 1.00 0.00 C ATOM 640 O ALA A 41 -0.034 -11.102 -5.215 1.00 0.00 O ATOM 641 CB ALA A 41 3.076 -10.596 -4.881 1.00 0.00 C ATOM 0 H ALA A 41 3.169 -9.611 -2.613 1.00 0.00 H new ATOM 0 HA ALA A 41 1.531 -9.125 -4.720 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.821 -10.872 -5.904 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.869 -9.848 -4.893 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.419 -11.479 -4.342 1.00 0.00 H new ATOM 647 N ASP A 42 0.549 -11.789 -3.154 1.00 0.00 N ATOM 648 CA ASP A 42 -0.511 -12.787 -3.067 1.00 0.00 C ATOM 649 C ASP A 42 -1.734 -12.219 -2.354 1.00 0.00 C ATOM 650 O ASP A 42 -2.872 -12.531 -2.705 1.00 0.00 O ATOM 651 CB ASP A 42 -0.010 -14.032 -2.334 1.00 0.00 C ATOM 652 CG ASP A 42 -0.842 -15.261 -2.646 1.00 0.00 C ATOM 653 OD1 ASP A 42 -0.903 -15.650 -3.830 1.00 0.00 O ATOM 654 OD2 ASP A 42 -1.432 -15.832 -1.705 1.00 0.00 O ATOM 0 H ASP A 42 1.148 -11.737 -2.330 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.800 -13.064 -4.081 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.028 -14.220 -2.610 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -0.026 -13.849 -1.260 1.00 0.00 H new ATOM 659 N LYS A 43 -1.492 -11.383 -1.350 1.00 0.00 N ATOM 660 CA LYS A 43 -2.572 -10.770 -0.586 1.00 0.00 C ATOM 661 C LYS A 43 -3.405 -9.845 -1.467 1.00 0.00 C ATOM 662 O LYS A 43 -4.631 -9.811 -1.364 1.00 0.00 O ATOM 663 CB LYS A 43 -2.006 -9.988 0.601 1.00 0.00 C ATOM 664 CG LYS A 43 -1.635 -10.863 1.785 1.00 0.00 C ATOM 665 CD LYS A 43 -1.109 -10.037 2.947 1.00 0.00 C ATOM 666 CE LYS A 43 -0.249 -10.873 3.882 1.00 0.00 C ATOM 667 NZ LYS A 43 0.019 -10.170 5.167 1.00 0.00 N ATOM 0 H LYS A 43 -0.556 -11.114 -1.046 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.217 -11.566 -0.214 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.123 -9.439 0.275 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.740 -9.249 0.922 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.508 -11.430 2.107 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.879 -11.587 1.481 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -0.525 -9.200 2.565 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -1.946 -9.614 3.502 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -0.748 -11.821 4.084 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.696 -11.108 3.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 1.034 -10.223 5.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -0.266 -9.173 5.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -0.524 -10.622 5.930 1.00 0.00 H new ATOM 681 N SER A 44 -2.731 -9.097 -2.335 1.00 0.00 N ATOM 682 CA SER A 44 -3.409 -8.169 -3.233 1.00 0.00 C ATOM 683 C SER A 44 -3.648 -8.810 -4.597 1.00 0.00 C ATOM 684 O SER A 44 -4.685 -8.596 -5.223 1.00 0.00 O ATOM 685 CB SER A 44 -2.586 -6.890 -3.395 1.00 0.00 C ATOM 686 OG SER A 44 -1.378 -7.145 -4.092 1.00 0.00 O ATOM 0 H SER A 44 -1.716 -9.115 -2.435 1.00 0.00 H new ATOM 0 HA SER A 44 -4.375 -7.918 -2.795 1.00 0.00 H new ATOM 0 HB2 SER A 44 -3.170 -6.144 -3.934 1.00 0.00 H new ATOM 0 HB3 SER A 44 -2.362 -6.471 -2.414 1.00 0.00 H new ATOM 0 HG SER A 44 -0.818 -7.752 -3.565 1.00 0.00 H new ATOM 692 N GLY A 45 -2.678 -9.598 -5.052 1.00 0.00 N ATOM 693 CA GLY A 45 -2.801 -10.259 -6.338 1.00 0.00 C ATOM 694 C GLY A 45 -1.915 -9.633 -7.398 1.00 0.00 C ATOM 695 O GLY A 45 -1.952 -10.032 -8.562 1.00 0.00 O ATOM 0 H GLY A 45 -1.810 -9.790 -4.553 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.542 -11.312 -6.228 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.840 -10.218 -6.666 1.00 0.00 H new ATOM 699 N LEU A 46 -1.119 -8.649 -6.995 1.00 0.00 N ATOM 700 CA LEU A 46 -0.221 -7.965 -7.919 1.00 0.00 C ATOM 701 C LEU A 46 1.148 -8.637 -7.947 1.00 0.00 C ATOM 702 O LEU A 46 1.593 -9.235 -6.967 1.00 0.00 O ATOM 703 CB LEU A 46 -0.072 -6.495 -7.522 1.00 0.00 C ATOM 704 CG LEU A 46 -1.349 -5.656 -7.562 1.00 0.00 C ATOM 705 CD1 LEU A 46 -1.286 -4.538 -6.534 1.00 0.00 C ATOM 706 CD2 LEU A 46 -1.571 -5.088 -8.957 1.00 0.00 C ATOM 0 H LEU A 46 -1.077 -8.307 -6.035 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.654 -8.024 -8.918 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.336 -6.452 -6.512 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.663 -6.034 -8.182 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.192 -6.301 -7.315 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.204 -3.952 -6.577 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.176 -4.966 -5.538 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.433 -3.894 -6.749 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.485 -4.494 -8.967 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.725 -4.458 -9.232 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.662 -5.905 -9.672 1.00 0.00 H new ATOM 718 N PRO A 47 1.833 -8.537 -9.095 1.00 0.00 N ATOM 719 CA PRO A 47 3.163 -9.127 -9.278 1.00 0.00 C ATOM 720 C PRO A 47 4.233 -8.409 -8.462 1.00 0.00 C ATOM 721 O PRO A 47 3.947 -7.430 -7.773 1.00 0.00 O ATOM 722 CB PRO A 47 3.426 -8.953 -10.776 1.00 0.00 C ATOM 723 CG PRO A 47 2.590 -7.787 -11.174 1.00 0.00 C ATOM 724 CD PRO A 47 1.364 -7.839 -10.304 1.00 0.00 C ATOM 0 HA PRO A 47 3.198 -10.164 -8.943 1.00 0.00 H new ATOM 0 HB2 PRO A 47 4.482 -8.769 -10.974 1.00 0.00 H new ATOM 0 HB3 PRO A 47 3.149 -9.848 -11.333 1.00 0.00 H new ATOM 0 HG2 PRO A 47 3.131 -6.852 -11.030 1.00 0.00 H new ATOM 0 HG3 PRO A 47 2.322 -7.841 -12.229 1.00 0.00 H new ATOM 0 HD2 PRO A 47 0.993 -6.841 -10.073 1.00 0.00 H new ATOM 0 HD3 PRO A 47 0.550 -8.378 -10.789 1.00 0.00 H new ATOM 732 N GLN A 48 5.464 -8.902 -8.545 1.00 0.00 N ATOM 733 CA GLN A 48 6.576 -8.307 -7.814 1.00 0.00 C ATOM 734 C GLN A 48 7.102 -7.071 -8.535 1.00 0.00 C ATOM 735 O GLN A 48 7.680 -6.176 -7.917 1.00 0.00 O ATOM 736 CB GLN A 48 7.702 -9.327 -7.637 1.00 0.00 C ATOM 737 CG GLN A 48 7.463 -10.306 -6.499 1.00 0.00 C ATOM 738 CD GLN A 48 8.751 -10.879 -5.941 1.00 0.00 C ATOM 739 OE1 GLN A 48 9.770 -10.932 -6.631 1.00 0.00 O ATOM 740 NE2 GLN A 48 8.712 -11.311 -4.686 1.00 0.00 N ATOM 0 H GLN A 48 5.717 -9.712 -9.111 1.00 0.00 H new ATOM 0 HA GLN A 48 6.212 -8.005 -6.832 1.00 0.00 H new ATOM 0 HB2 GLN A 48 7.825 -9.885 -8.565 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.637 -8.796 -7.458 1.00 0.00 H new ATOM 0 HG2 GLN A 48 6.918 -9.803 -5.700 1.00 0.00 H new ATOM 0 HG3 GLN A 48 6.831 -11.120 -6.852 1.00 0.00 H new ATOM 0 HE21 GLN A 48 7.846 -11.247 -4.151 1.00 0.00 H new ATOM 0 HE22 GLN A 48 9.548 -11.706 -4.256 1.00 0.00 H new ATOM 749 N LYS A 49 6.899 -7.026 -9.848 1.00 0.00 N ATOM 750 CA LYS A 49 7.352 -5.900 -10.655 1.00 0.00 C ATOM 751 C LYS A 49 6.440 -4.692 -10.463 1.00 0.00 C ATOM 752 O LYS A 49 6.890 -3.547 -10.516 1.00 0.00 O ATOM 753 CB LYS A 49 7.395 -6.290 -12.134 1.00 0.00 C ATOM 754 CG LYS A 49 6.030 -6.606 -12.719 1.00 0.00 C ATOM 755 CD LYS A 49 6.135 -7.064 -14.164 1.00 0.00 C ATOM 756 CE LYS A 49 6.681 -8.480 -14.262 1.00 0.00 C ATOM 757 NZ LYS A 49 6.748 -8.953 -15.673 1.00 0.00 N ATOM 0 H LYS A 49 6.423 -7.758 -10.376 1.00 0.00 H new ATOM 0 HA LYS A 49 8.356 -5.631 -10.328 1.00 0.00 H new ATOM 0 HB2 LYS A 49 7.845 -5.476 -12.703 1.00 0.00 H new ATOM 0 HB3 LYS A 49 8.042 -7.159 -12.253 1.00 0.00 H new ATOM 0 HG2 LYS A 49 5.549 -7.383 -12.124 1.00 0.00 H new ATOM 0 HG3 LYS A 49 5.395 -5.722 -12.662 1.00 0.00 H new ATOM 0 HD2 LYS A 49 5.152 -7.019 -14.633 1.00 0.00 H new ATOM 0 HD3 LYS A 49 6.784 -6.384 -14.716 1.00 0.00 H new ATOM 0 HE2 LYS A 49 7.676 -8.517 -13.819 1.00 0.00 H new ATOM 0 HE3 LYS A 49 6.049 -9.154 -13.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 7.125 -9.922 -15.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 5.795 -8.942 -16.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 7.371 -8.325 -16.220 1.00 0.00 H new ATOM 771 N VAL A 50 5.156 -4.955 -10.239 1.00 0.00 N ATOM 772 CA VAL A 50 4.182 -3.889 -10.037 1.00 0.00 C ATOM 773 C VAL A 50 4.330 -3.264 -8.655 1.00 0.00 C ATOM 774 O VAL A 50 4.343 -2.041 -8.514 1.00 0.00 O ATOM 775 CB VAL A 50 2.741 -4.408 -10.202 1.00 0.00 C ATOM 776 CG1 VAL A 50 1.748 -3.430 -9.591 1.00 0.00 C ATOM 777 CG2 VAL A 50 2.428 -4.652 -11.670 1.00 0.00 C ATOM 0 H VAL A 50 4.767 -5.897 -10.193 1.00 0.00 H new ATOM 0 HA VAL A 50 4.378 -3.133 -10.797 1.00 0.00 H new ATOM 0 HB VAL A 50 2.652 -5.357 -9.673 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.735 -3.813 -9.717 1.00 0.00 H new ATOM 0 HG12 VAL A 50 1.961 -3.311 -8.529 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.835 -2.464 -10.089 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.406 -5.018 -11.768 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.534 -3.720 -12.224 1.00 0.00 H new ATOM 0 HG23 VAL A 50 3.119 -5.393 -12.071 1.00 0.00 H new ATOM 787 N ILE A 51 4.443 -4.111 -7.637 1.00 0.00 N ATOM 788 CA ILE A 51 4.592 -3.641 -6.266 1.00 0.00 C ATOM 789 C ILE A 51 5.915 -2.905 -6.077 1.00 0.00 C ATOM 790 O ILE A 51 5.945 -1.770 -5.603 1.00 0.00 O ATOM 791 CB ILE A 51 4.518 -4.805 -5.260 1.00 0.00 C ATOM 792 CG1 ILE A 51 3.169 -5.520 -5.373 1.00 0.00 C ATOM 793 CG2 ILE A 51 4.736 -4.296 -3.843 1.00 0.00 C ATOM 794 CD1 ILE A 51 3.159 -6.894 -4.742 1.00 0.00 C ATOM 0 H ILE A 51 4.434 -5.126 -7.736 1.00 0.00 H new ATOM 0 HA ILE A 51 3.766 -2.955 -6.077 1.00 0.00 H new ATOM 0 HB ILE A 51 5.308 -5.519 -5.494 1.00 0.00 H new ATOM 0 HG12 ILE A 51 2.401 -4.907 -4.901 1.00 0.00 H new ATOM 0 HG13 ILE A 51 2.902 -5.611 -6.426 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.681 -5.131 -3.144 1.00 0.00 H new ATOM 0 HG22 ILE A 51 5.718 -3.827 -3.772 1.00 0.00 H new ATOM 0 HG23 ILE A 51 3.966 -3.565 -3.597 1.00 0.00 H new ATOM 0 HD11 ILE A 51 2.172 -7.341 -4.860 1.00 0.00 H new ATOM 0 HD12 ILE A 51 3.903 -7.524 -5.230 1.00 0.00 H new ATOM 0 HD13 ILE A 51 3.395 -6.809 -3.681 1.00 0.00 H new ATOM 806 N LYS A 52 7.008 -3.560 -6.454 1.00 0.00 N ATOM 807 CA LYS A 52 8.335 -2.968 -6.331 1.00 0.00 C ATOM 808 C LYS A 52 8.377 -1.587 -6.976 1.00 0.00 C ATOM 809 O LYS A 52 8.777 -0.608 -6.345 1.00 0.00 O ATOM 810 CB LYS A 52 9.383 -3.877 -6.977 1.00 0.00 C ATOM 811 CG LYS A 52 9.737 -5.091 -6.137 1.00 0.00 C ATOM 812 CD LYS A 52 10.361 -6.191 -6.980 1.00 0.00 C ATOM 813 CE LYS A 52 11.865 -6.007 -7.111 1.00 0.00 C ATOM 814 NZ LYS A 52 12.545 -7.269 -7.514 1.00 0.00 N ATOM 0 H LYS A 52 7.001 -4.501 -6.847 1.00 0.00 H new ATOM 0 HA LYS A 52 8.561 -2.860 -5.270 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.013 -4.212 -7.946 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.288 -3.299 -7.164 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.430 -4.799 -5.348 1.00 0.00 H new ATOM 0 HG3 LYS A 52 8.840 -5.471 -5.649 1.00 0.00 H new ATOM 0 HD2 LYS A 52 10.150 -7.161 -6.529 1.00 0.00 H new ATOM 0 HD3 LYS A 52 9.906 -6.194 -7.971 1.00 0.00 H new ATOM 0 HE2 LYS A 52 12.073 -5.231 -7.848 1.00 0.00 H new ATOM 0 HE3 LYS A 52 12.273 -5.662 -6.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 13.569 -7.102 -7.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 12.368 -8.003 -6.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 12.174 -7.585 -8.433 1.00 0.00 H new ATOM 828 N HIS A 53 7.960 -1.514 -8.236 1.00 0.00 N ATOM 829 CA HIS A 53 7.949 -0.251 -8.966 1.00 0.00 C ATOM 830 C HIS A 53 7.137 0.802 -8.217 1.00 0.00 C ATOM 831 O HIS A 53 7.623 1.902 -7.954 1.00 0.00 O ATOM 832 CB HIS A 53 7.372 -0.453 -10.368 1.00 0.00 C ATOM 833 CG HIS A 53 7.887 0.530 -11.374 1.00 0.00 C ATOM 834 ND1 HIS A 53 7.164 0.920 -12.482 1.00 0.00 N ATOM 835 CD2 HIS A 53 9.059 1.203 -11.435 1.00 0.00 C ATOM 836 CE1 HIS A 53 7.871 1.791 -13.181 1.00 0.00 C ATOM 837 NE2 HIS A 53 9.025 1.980 -12.567 1.00 0.00 N ATOM 0 H HIS A 53 7.625 -2.314 -8.773 1.00 0.00 H new ATOM 0 HA HIS A 53 8.977 0.100 -9.051 1.00 0.00 H new ATOM 0 HB2 HIS A 53 7.605 -1.463 -10.706 1.00 0.00 H new ATOM 0 HB3 HIS A 53 6.286 -0.376 -10.320 1.00 0.00 H new ATOM 0 HD2 HIS A 53 9.871 1.141 -10.725 1.00 0.00 H new ATOM 0 HE1 HIS A 53 7.558 2.267 -14.098 1.00 0.00 H new ATOM 0 HE2 HIS A 53 9.770 2.602 -12.882 1.00 0.00 H new ATOM 846 N TRP A 54 5.900 0.457 -7.878 1.00 0.00 N ATOM 847 CA TRP A 54 5.022 1.374 -7.160 1.00 0.00 C ATOM 848 C TRP A 54 5.755 2.030 -5.995 1.00 0.00 C ATOM 849 O TRP A 54 5.731 3.252 -5.843 1.00 0.00 O ATOM 850 CB TRP A 54 3.786 0.632 -6.648 1.00 0.00 C ATOM 851 CG TRP A 54 2.914 1.471 -5.763 1.00 0.00 C ATOM 852 CD1 TRP A 54 1.836 2.217 -6.146 1.00 0.00 C ATOM 853 CD2 TRP A 54 3.047 1.650 -4.349 1.00 0.00 C ATOM 854 NE1 TRP A 54 1.291 2.850 -5.054 1.00 0.00 N ATOM 855 CE2 TRP A 54 2.015 2.518 -3.940 1.00 0.00 C ATOM 856 CE3 TRP A 54 3.936 1.161 -3.389 1.00 0.00 C ATOM 857 CZ2 TRP A 54 1.852 2.905 -2.613 1.00 0.00 C ATOM 858 CZ3 TRP A 54 3.773 1.547 -2.072 1.00 0.00 C ATOM 859 CH2 TRP A 54 2.737 2.411 -1.694 1.00 0.00 C ATOM 0 H TRP A 54 5.483 -0.450 -8.088 1.00 0.00 H new ATOM 0 HA TRP A 54 4.708 2.155 -7.853 1.00 0.00 H new ATOM 0 HB2 TRP A 54 3.201 0.285 -7.499 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.104 -0.254 -6.098 1.00 0.00 H new ATOM 0 HD1 TRP A 54 1.466 2.298 -7.158 1.00 0.00 H new ATOM 0 HE1 TRP A 54 0.479 3.467 -5.071 1.00 0.00 H new ATOM 0 HE3 TRP A 54 4.737 0.493 -3.671 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 1.055 3.572 -2.319 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.456 1.176 -1.322 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.635 2.693 -0.656 1.00 0.00 H new ATOM 870 N PHE A 55 6.406 1.212 -5.175 1.00 0.00 N ATOM 871 CA PHE A 55 7.146 1.714 -4.023 1.00 0.00 C ATOM 872 C PHE A 55 8.248 2.674 -4.460 1.00 0.00 C ATOM 873 O PHE A 55 8.515 3.674 -3.793 1.00 0.00 O ATOM 874 CB PHE A 55 7.751 0.552 -3.232 1.00 0.00 C ATOM 875 CG PHE A 55 6.846 0.022 -2.157 1.00 0.00 C ATOM 876 CD1 PHE A 55 6.837 0.596 -0.896 1.00 0.00 C ATOM 877 CD2 PHE A 55 6.005 -1.050 -2.407 1.00 0.00 C ATOM 878 CE1 PHE A 55 6.005 0.111 0.095 1.00 0.00 C ATOM 879 CE2 PHE A 55 5.170 -1.539 -1.420 1.00 0.00 C ATOM 880 CZ PHE A 55 5.171 -0.958 -0.167 1.00 0.00 C ATOM 0 H PHE A 55 6.436 0.199 -5.287 1.00 0.00 H new ATOM 0 HA PHE A 55 6.449 2.256 -3.384 1.00 0.00 H new ATOM 0 HB2 PHE A 55 7.996 -0.257 -3.920 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.687 0.880 -2.779 1.00 0.00 H new ATOM 0 HD1 PHE A 55 7.488 1.432 -0.685 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.002 -1.509 -3.385 1.00 0.00 H new ATOM 0 HE1 PHE A 55 6.007 0.568 1.074 1.00 0.00 H new ATOM 0 HE2 PHE A 55 4.518 -2.374 -1.628 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.521 -1.339 0.607 1.00 0.00 H new ATOM 890 N ARG A 56 8.884 2.363 -5.585 1.00 0.00 N ATOM 891 CA ARG A 56 9.958 3.197 -6.111 1.00 0.00 C ATOM 892 C ARG A 56 9.412 4.524 -6.628 1.00 0.00 C ATOM 893 O ARG A 56 9.760 5.590 -6.120 1.00 0.00 O ATOM 894 CB ARG A 56 10.697 2.465 -7.233 1.00 0.00 C ATOM 895 CG ARG A 56 12.096 3.001 -7.491 1.00 0.00 C ATOM 896 CD ARG A 56 12.568 2.669 -8.898 1.00 0.00 C ATOM 897 NE ARG A 56 12.174 3.692 -9.863 1.00 0.00 N ATOM 898 CZ ARG A 56 12.645 4.934 -9.852 1.00 0.00 C ATOM 899 NH1 ARG A 56 13.523 5.305 -8.931 1.00 0.00 N ATOM 900 NH2 ARG A 56 12.237 5.808 -10.764 1.00 0.00 N ATOM 0 H ARG A 56 8.674 1.540 -6.149 1.00 0.00 H new ATOM 0 HA ARG A 56 10.656 3.403 -5.299 1.00 0.00 H new ATOM 0 HB2 ARG A 56 10.763 1.406 -6.983 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.113 2.540 -8.150 1.00 0.00 H new ATOM 0 HG2 ARG A 56 12.105 4.082 -7.348 1.00 0.00 H new ATOM 0 HG3 ARG A 56 12.789 2.578 -6.764 1.00 0.00 H new ATOM 0 HD2 ARG A 56 13.653 2.566 -8.902 1.00 0.00 H new ATOM 0 HD3 ARG A 56 12.156 1.707 -9.201 1.00 0.00 H new ATOM 0 HE ARG A 56 11.500 3.439 -10.585 1.00 0.00 H new ATOM 0 HH11 ARG A 56 13.839 4.636 -8.228 1.00 0.00 H new ATOM 0 HH12 ARG A 56 13.883 6.259 -8.925 1.00 0.00 H new ATOM 0 HH21 ARG A 56 11.561 5.526 -11.474 1.00 0.00 H new ATOM 0 HH22 ARG A 56 12.599 6.761 -10.755 1.00 0.00 H new ATOM 914 N ASN A 57 8.555 4.451 -7.642 1.00 0.00 N ATOM 915 CA ASN A 57 7.962 5.648 -8.228 1.00 0.00 C ATOM 916 C ASN A 57 7.440 6.584 -7.143 1.00 0.00 C ATOM 917 O ASN A 57 7.695 7.789 -7.171 1.00 0.00 O ATOM 918 CB ASN A 57 6.825 5.265 -9.178 1.00 0.00 C ATOM 919 CG ASN A 57 5.971 6.456 -9.567 1.00 0.00 C ATOM 920 OD1 ASN A 57 4.893 6.670 -9.012 1.00 0.00 O ATOM 921 ND2 ASN A 57 6.451 7.239 -10.526 1.00 0.00 N ATOM 0 H ASN A 57 8.256 3.577 -8.074 1.00 0.00 H new ATOM 0 HA ASN A 57 8.737 6.170 -8.790 1.00 0.00 H new ATOM 0 HB2 ASN A 57 7.243 4.812 -10.077 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.197 4.511 -8.704 1.00 0.00 H new ATOM 0 HD21 ASN A 57 5.921 8.056 -10.830 1.00 0.00 H new ATOM 0 HD22 ASN A 57 7.349 7.024 -10.958 1.00 0.00 H new ATOM 928 N THR A 58 6.708 6.023 -6.186 1.00 0.00 N ATOM 929 CA THR A 58 6.150 6.807 -5.091 1.00 0.00 C ATOM 930 C THR A 58 7.246 7.305 -4.156 1.00 0.00 C ATOM 931 O THR A 58 7.440 8.511 -3.996 1.00 0.00 O ATOM 932 CB THR A 58 5.130 5.989 -4.278 1.00 0.00 C ATOM 933 OG1 THR A 58 4.074 5.534 -5.131 1.00 0.00 O ATOM 934 CG2 THR A 58 4.550 6.821 -3.144 1.00 0.00 C ATOM 0 H THR A 58 6.488 5.028 -6.147 1.00 0.00 H new ATOM 0 HA THR A 58 5.644 7.662 -5.540 1.00 0.00 H new ATOM 0 HB THR A 58 5.646 5.129 -3.850 1.00 0.00 H new ATOM 0 HG1 THR A 58 4.343 4.699 -5.567 1.00 0.00 H new ATOM 0 HG21 THR A 58 3.832 6.222 -2.584 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.353 7.140 -2.480 1.00 0.00 H new ATOM 0 HG23 THR A 58 4.049 7.697 -3.555 1.00 0.00 H new ATOM 942 N LEU A 59 7.963 6.370 -3.542 1.00 0.00 N ATOM 943 CA LEU A 59 9.042 6.714 -2.622 1.00 0.00 C ATOM 944 C LEU A 59 9.953 7.778 -3.226 1.00 0.00 C ATOM 945 O LEU A 59 10.036 8.898 -2.721 1.00 0.00 O ATOM 946 CB LEU A 59 9.857 5.468 -2.272 1.00 0.00 C ATOM 947 CG LEU A 59 11.064 5.690 -1.359 1.00 0.00 C ATOM 948 CD1 LEU A 59 10.621 5.817 0.090 1.00 0.00 C ATOM 949 CD2 LEU A 59 12.065 4.555 -1.515 1.00 0.00 C ATOM 0 H LEU A 59 7.817 5.368 -3.664 1.00 0.00 H new ATOM 0 HA LEU A 59 8.597 7.117 -1.712 1.00 0.00 H new ATOM 0 HB2 LEU A 59 9.194 4.747 -1.795 1.00 0.00 H new ATOM 0 HB3 LEU A 59 10.207 5.015 -3.200 1.00 0.00 H new ATOM 0 HG LEU A 59 11.551 6.621 -1.651 1.00 0.00 H new ATOM 0 HD11 LEU A 59 11.493 5.974 0.725 1.00 0.00 H new ATOM 0 HD12 LEU A 59 9.942 6.664 0.190 1.00 0.00 H new ATOM 0 HD13 LEU A 59 10.110 4.904 0.396 1.00 0.00 H new ATOM 0 HD21 LEU A 59 12.917 4.729 -0.858 1.00 0.00 H new ATOM 0 HD22 LEU A 59 11.589 3.611 -1.249 1.00 0.00 H new ATOM 0 HD23 LEU A 59 12.407 4.511 -2.549 1.00 0.00 H new