USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=8 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= 0.0695 K(o=-0.41,f=-7.6!) USER MOD Set 1.2: A 33 SER OG : rot -65:sc= 0.172 USER MOD Set 1.3: A 36 GLN : amide:sc= -0.648 K(o=-0.41,f=-11!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.842 K(o=-0.84,f=-1.4!) USER MOD Single : A 24 GLN : amide:sc= -0.144 K(o=-0.14,f=-2.2!) USER MOD Single : A 25 TYR OH : rot 173:sc= -0.134 USER MOD Single : A 30 ASN : amide:sc= -0.67 X(o=-0.67,f=-1) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 MET CE :methyl -116:sc= -3.93! (180deg=-7.28!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot -65:sc= 0.0553 USER MOD Single : A 48 GLN :FLIP amide:sc= -0.466 F(o=-1.5,f=-0.47) 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 X(o=0,f=-0.011) USER MOD Single : A 57 ASN : amide:sc=-7.89e-05 X(o=-7.9e-05,f=-0.028) USER MOD Single : A 58 THR OG1 : rot 87:sc= 0.652 USER MOD ----------------------------------------------------------------- ATOM 207 N THR A 15 -6.089 -0.671 -7.562 1.00 0.00 N ATOM 208 CA THR A 15 -7.313 -0.262 -6.884 1.00 0.00 C ATOM 209 C THR A 15 -7.024 0.199 -5.460 1.00 0.00 C ATOM 210 O THR A 15 -5.878 0.177 -5.011 1.00 0.00 O ATOM 211 CB THR A 15 -8.342 -1.408 -6.843 1.00 0.00 C ATOM 212 OG1 THR A 15 -8.133 -2.212 -5.676 1.00 0.00 O ATOM 213 CG2 THR A 15 -8.237 -2.275 -8.088 1.00 0.00 C ATOM 0 HA THR A 15 -7.729 0.569 -7.454 1.00 0.00 H new ATOM 0 HB THR A 15 -9.340 -0.970 -6.808 1.00 0.00 H new ATOM 0 HG1 THR A 15 -8.792 -2.937 -5.656 1.00 0.00 H new ATOM 0 HG21 THR A 15 -8.973 -3.077 -8.036 1.00 0.00 H new ATOM 0 HG22 THR A 15 -8.425 -1.666 -8.972 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.237 -2.704 -8.149 1.00 0.00 H new ATOM 221 N ASP A 16 -8.070 0.614 -4.754 1.00 0.00 N ATOM 222 CA ASP A 16 -7.929 1.078 -3.379 1.00 0.00 C ATOM 223 C ASP A 16 -7.620 -0.085 -2.442 1.00 0.00 C ATOM 224 O ASP A 16 -6.683 -0.021 -1.646 1.00 0.00 O ATOM 225 CB ASP A 16 -9.205 1.790 -2.925 1.00 0.00 C ATOM 226 CG ASP A 16 -9.698 2.800 -3.943 1.00 0.00 C ATOM 227 OD1 ASP A 16 -10.308 2.379 -4.948 1.00 0.00 O ATOM 228 OD2 ASP A 16 -9.472 4.010 -3.735 1.00 0.00 O ATOM 0 H ASP A 16 -9.025 0.639 -5.111 1.00 0.00 H new ATOM 0 HA ASP A 16 -7.097 1.781 -3.342 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.985 1.051 -2.744 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -9.018 2.295 -1.977 1.00 0.00 H new ATOM 233 N ASP A 17 -8.414 -1.145 -2.541 1.00 0.00 N ATOM 234 CA ASP A 17 -8.225 -2.323 -1.703 1.00 0.00 C ATOM 235 C ASP A 17 -6.822 -2.896 -1.878 1.00 0.00 C ATOM 236 O ASP A 17 -6.297 -3.560 -0.985 1.00 0.00 O ATOM 237 CB ASP A 17 -9.270 -3.388 -2.039 1.00 0.00 C ATOM 238 CG ASP A 17 -10.687 -2.906 -1.794 1.00 0.00 C ATOM 239 OD1 ASP A 17 -11.028 -2.635 -0.624 1.00 0.00 O ATOM 240 OD2 ASP A 17 -11.454 -2.800 -2.774 1.00 0.00 O ATOM 0 H ASP A 17 -9.195 -1.213 -3.194 1.00 0.00 H new ATOM 0 HA ASP A 17 -8.347 -2.021 -0.663 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.164 -3.680 -3.084 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.083 -4.278 -1.439 1.00 0.00 H new ATOM 245 N GLN A 18 -6.223 -2.635 -3.036 1.00 0.00 N ATOM 246 CA GLN A 18 -4.882 -3.127 -3.328 1.00 0.00 C ATOM 247 C GLN A 18 -3.824 -2.121 -2.887 1.00 0.00 C ATOM 248 O GLN A 18 -2.786 -2.495 -2.340 1.00 0.00 O ATOM 249 CB GLN A 18 -4.736 -3.415 -4.824 1.00 0.00 C ATOM 250 CG GLN A 18 -5.467 -4.669 -5.276 1.00 0.00 C ATOM 251 CD GLN A 18 -4.823 -5.316 -6.486 1.00 0.00 C ATOM 252 OE1 GLN A 18 -4.417 -6.478 -6.441 1.00 0.00 O ATOM 253 NE2 GLN A 18 -4.726 -4.566 -7.577 1.00 0.00 N ATOM 0 H GLN A 18 -6.645 -2.087 -3.786 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.733 -4.051 -2.770 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.112 -2.562 -5.388 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.678 -3.515 -5.065 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.492 -5.386 -4.455 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.501 -4.417 -5.511 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.076 -3.608 -7.570 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -4.302 -4.948 -8.422 1.00 0.00 H new ATOM 262 N LEU A 19 -4.094 -0.843 -3.128 1.00 0.00 N ATOM 263 CA LEU A 19 -3.166 0.219 -2.756 1.00 0.00 C ATOM 264 C LEU A 19 -2.970 0.266 -1.244 1.00 0.00 C ATOM 265 O LEU A 19 -1.842 0.235 -0.753 1.00 0.00 O ATOM 266 CB LEU A 19 -3.677 1.570 -3.258 1.00 0.00 C ATOM 267 CG LEU A 19 -2.737 2.760 -3.061 1.00 0.00 C ATOM 268 CD1 LEU A 19 -1.447 2.556 -3.841 1.00 0.00 C ATOM 269 CD2 LEU A 19 -3.418 4.054 -3.481 1.00 0.00 C ATOM 0 H LEU A 19 -4.948 -0.517 -3.580 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.204 0.006 -3.222 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.898 1.480 -4.322 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.618 1.789 -2.754 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.490 2.831 -2.002 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.790 3.413 -3.689 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.950 1.651 -3.492 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.675 2.458 -4.902 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.734 4.890 -3.334 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.696 3.994 -4.533 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.313 4.207 -2.877 1.00 0.00 H new ATOM 281 N ARG A 20 -4.077 0.340 -0.512 1.00 0.00 N ATOM 282 CA ARG A 20 -4.028 0.390 0.944 1.00 0.00 C ATOM 283 C ARG A 20 -2.991 -0.588 1.487 1.00 0.00 C ATOM 284 O ARG A 20 -2.289 -0.293 2.455 1.00 0.00 O ATOM 285 CB ARG A 20 -5.403 0.072 1.534 1.00 0.00 C ATOM 286 CG ARG A 20 -5.847 -1.363 1.303 1.00 0.00 C ATOM 287 CD ARG A 20 -7.156 -1.663 2.017 1.00 0.00 C ATOM 288 NE ARG A 20 -7.053 -1.457 3.459 1.00 0.00 N ATOM 289 CZ ARG A 20 -7.216 -0.277 4.046 1.00 0.00 C ATOM 290 NH1 ARG A 20 -7.490 0.797 3.318 1.00 0.00 N ATOM 291 NH2 ARG A 20 -7.107 -0.169 5.364 1.00 0.00 N ATOM 0 H ARG A 20 -5.018 0.367 -0.904 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.739 1.399 1.238 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.384 0.269 2.606 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.141 0.746 1.099 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.965 -1.541 0.234 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.074 -2.046 1.656 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.943 -1.025 1.615 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.449 -2.694 1.818 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.844 -2.264 4.048 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.576 0.718 2.305 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.615 1.702 3.771 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.898 -0.993 5.928 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.232 0.738 5.813 1.00 0.00 H new ATOM 305 N VAL A 21 -2.900 -1.756 0.858 1.00 0.00 N ATOM 306 CA VAL A 21 -1.949 -2.778 1.277 1.00 0.00 C ATOM 307 C VAL A 21 -0.512 -2.296 1.107 1.00 0.00 C ATOM 308 O VAL A 21 0.335 -2.515 1.973 1.00 0.00 O ATOM 309 CB VAL A 21 -2.139 -4.082 0.480 1.00 0.00 C ATOM 310 CG1 VAL A 21 -1.136 -5.134 0.930 1.00 0.00 C ATOM 311 CG2 VAL A 21 -3.563 -4.594 0.628 1.00 0.00 C ATOM 0 H VAL A 21 -3.474 -2.017 0.056 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.140 -2.974 2.332 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.961 -3.872 -0.575 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.285 -6.048 0.356 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.124 -4.765 0.767 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.280 -5.344 1.990 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.679 -5.516 0.058 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.772 -4.789 1.680 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.260 -3.845 0.252 1.00 0.00 H new ATOM 321 N LEU A 22 -0.245 -1.637 -0.015 1.00 0.00 N ATOM 322 CA LEU A 22 1.090 -1.122 -0.301 1.00 0.00 C ATOM 323 C LEU A 22 1.411 0.078 0.584 1.00 0.00 C ATOM 324 O LEU A 22 2.558 0.281 0.981 1.00 0.00 O ATOM 325 CB LEU A 22 1.201 -0.728 -1.774 1.00 0.00 C ATOM 326 CG LEU A 22 0.608 -1.715 -2.780 1.00 0.00 C ATOM 327 CD1 LEU A 22 0.481 -1.069 -4.151 1.00 0.00 C ATOM 328 CD2 LEU A 22 1.460 -2.974 -2.858 1.00 0.00 C ATOM 0 H LEU A 22 -0.935 -1.447 -0.742 1.00 0.00 H new ATOM 0 HA LEU A 22 1.811 -1.911 -0.087 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.711 0.236 -1.909 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.255 -0.586 -2.013 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.389 -1.996 -2.440 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.057 -1.787 -4.854 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.171 -0.198 -4.084 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.466 -0.758 -4.500 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.023 -3.665 -3.579 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.470 -2.711 -3.174 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.498 -3.449 -1.878 1.00 0.00 H new ATOM 340 N ARG A 23 0.388 0.870 0.892 1.00 0.00 N ATOM 341 CA ARG A 23 0.561 2.050 1.731 1.00 0.00 C ATOM 342 C ARG A 23 0.800 1.653 3.185 1.00 0.00 C ATOM 343 O ARG A 23 1.764 2.097 3.808 1.00 0.00 O ATOM 344 CB ARG A 23 -0.668 2.956 1.634 1.00 0.00 C ATOM 345 CG ARG A 23 -0.763 3.714 0.320 1.00 0.00 C ATOM 346 CD ARG A 23 0.022 5.015 0.368 1.00 0.00 C ATOM 347 NE ARG A 23 -0.768 6.110 0.925 1.00 0.00 N ATOM 348 CZ ARG A 23 -0.287 7.331 1.134 1.00 0.00 C ATOM 349 NH1 ARG A 23 0.974 7.610 0.835 1.00 0.00 N ATOM 350 NH2 ARG A 23 -1.068 8.275 1.644 1.00 0.00 N ATOM 0 H ARG A 23 -0.568 0.716 0.573 1.00 0.00 H new ATOM 0 HA ARG A 23 1.435 2.595 1.373 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.566 2.351 1.761 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.647 3.672 2.456 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.385 3.090 -0.489 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.808 3.927 0.097 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.921 4.874 0.968 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.349 5.279 -0.638 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.742 5.928 1.167 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.577 6.887 0.444 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.341 8.548 0.996 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.039 8.064 1.876 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.698 9.212 1.804 1.00 0.00 H new ATOM 364 N GLN A 24 -0.083 0.815 3.717 1.00 0.00 N ATOM 365 CA GLN A 24 0.031 0.359 5.097 1.00 0.00 C ATOM 366 C GLN A 24 1.477 0.012 5.437 1.00 0.00 C ATOM 367 O GLN A 24 1.998 0.428 6.472 1.00 0.00 O ATOM 368 CB GLN A 24 -0.867 -0.857 5.331 1.00 0.00 C ATOM 369 CG GLN A 24 -2.351 -0.538 5.268 1.00 0.00 C ATOM 370 CD GLN A 24 -2.923 -0.149 6.617 1.00 0.00 C ATOM 371 OE1 GLN A 24 -2.246 -0.242 7.641 1.00 0.00 O ATOM 372 NE2 GLN A 24 -4.177 0.290 6.624 1.00 0.00 N ATOM 0 H GLN A 24 -0.886 0.438 3.213 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.292 1.170 5.749 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.635 -1.618 4.586 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.637 -1.286 6.306 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.514 0.275 4.561 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.889 -1.406 4.886 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.701 0.351 5.751 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.616 0.566 7.502 1.00 0.00 H new ATOM 381 N TYR A 25 2.119 -0.752 4.560 1.00 0.00 N ATOM 382 CA TYR A 25 3.503 -1.157 4.769 1.00 0.00 C ATOM 383 C TYR A 25 4.439 0.046 4.703 1.00 0.00 C ATOM 384 O TYR A 25 5.361 0.175 5.510 1.00 0.00 O ATOM 385 CB TYR A 25 3.916 -2.196 3.725 1.00 0.00 C ATOM 386 CG TYR A 25 3.583 -3.617 4.120 1.00 0.00 C ATOM 387 CD1 TYR A 25 2.292 -4.113 3.984 1.00 0.00 C ATOM 388 CD2 TYR A 25 4.559 -4.464 4.631 1.00 0.00 C ATOM 389 CE1 TYR A 25 1.983 -5.410 4.344 1.00 0.00 C ATOM 390 CE2 TYR A 25 4.260 -5.763 4.993 1.00 0.00 C ATOM 391 CZ TYR A 25 2.971 -6.231 4.848 1.00 0.00 C ATOM 392 OH TYR A 25 2.668 -7.524 5.208 1.00 0.00 O ATOM 0 H TYR A 25 1.702 -1.103 3.698 1.00 0.00 H new ATOM 0 HA TYR A 25 3.579 -1.600 5.762 1.00 0.00 H new ATOM 0 HB2 TYR A 25 3.423 -1.965 2.781 1.00 0.00 H new ATOM 0 HB3 TYR A 25 4.989 -2.118 3.552 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.517 -3.473 3.590 1.00 0.00 H new ATOM 0 HD2 TYR A 25 5.569 -4.100 4.747 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.974 -5.779 4.232 1.00 0.00 H new ATOM 0 HE2 TYR A 25 5.031 -6.408 5.387 1.00 0.00 H new ATOM 0 HH TYR A 25 3.493 -8.002 5.437 1.00 0.00 H new ATOM 402 N PHE A 26 4.195 0.925 3.737 1.00 0.00 N ATOM 403 CA PHE A 26 5.015 2.118 3.564 1.00 0.00 C ATOM 404 C PHE A 26 5.375 2.731 4.914 1.00 0.00 C ATOM 405 O PHE A 26 6.539 3.027 5.183 1.00 0.00 O ATOM 406 CB PHE A 26 4.280 3.148 2.703 1.00 0.00 C ATOM 407 CG PHE A 26 5.198 4.107 2.000 1.00 0.00 C ATOM 408 CD1 PHE A 26 6.159 3.644 1.116 1.00 0.00 C ATOM 409 CD2 PHE A 26 5.100 5.470 2.225 1.00 0.00 C ATOM 410 CE1 PHE A 26 7.005 4.524 0.467 1.00 0.00 C ATOM 411 CE2 PHE A 26 5.943 6.355 1.579 1.00 0.00 C ATOM 412 CZ PHE A 26 6.897 5.881 0.700 1.00 0.00 C ATOM 0 H PHE A 26 3.436 0.834 3.062 1.00 0.00 H new ATOM 0 HA PHE A 26 5.936 1.825 3.060 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.677 2.625 1.961 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.592 3.712 3.333 1.00 0.00 H new ATOM 0 HD1 PHE A 26 6.248 2.584 0.932 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.357 5.846 2.913 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.749 4.151 -0.221 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.856 7.416 1.761 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.558 6.571 0.196 1.00 0.00 H new ATOM 422 N ASP A 27 4.367 2.920 5.759 1.00 0.00 N ATOM 423 CA ASP A 27 4.576 3.497 7.081 1.00 0.00 C ATOM 424 C ASP A 27 5.567 2.664 7.888 1.00 0.00 C ATOM 425 O ASP A 27 6.597 3.168 8.336 1.00 0.00 O ATOM 426 CB ASP A 27 3.247 3.600 7.832 1.00 0.00 C ATOM 427 CG ASP A 27 3.246 4.718 8.856 1.00 0.00 C ATOM 428 OD1 ASP A 27 4.300 4.949 9.485 1.00 0.00 O ATOM 429 OD2 ASP A 27 2.191 5.364 9.027 1.00 0.00 O ATOM 0 H ASP A 27 3.397 2.682 5.551 1.00 0.00 H new ATOM 0 HA ASP A 27 4.990 4.497 6.952 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.441 3.765 7.117 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.041 2.653 8.332 1.00 0.00 H new ATOM 434 N ILE A 28 5.247 1.387 8.070 1.00 0.00 N ATOM 435 CA ILE A 28 6.109 0.484 8.823 1.00 0.00 C ATOM 436 C ILE A 28 7.538 0.515 8.289 1.00 0.00 C ATOM 437 O ILE A 28 8.481 0.789 9.030 1.00 0.00 O ATOM 438 CB ILE A 28 5.587 -0.964 8.775 1.00 0.00 C ATOM 439 CG1 ILE A 28 4.266 -1.078 9.538 1.00 0.00 C ATOM 440 CG2 ILE A 28 6.622 -1.920 9.350 1.00 0.00 C ATOM 441 CD1 ILE A 28 3.048 -0.810 8.681 1.00 0.00 C ATOM 0 H ILE A 28 4.398 0.955 7.707 1.00 0.00 H new ATOM 0 HA ILE A 28 6.102 0.830 9.857 1.00 0.00 H new ATOM 0 HB ILE A 28 5.409 -1.236 7.735 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.187 -2.078 9.965 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.275 -0.376 10.372 1.00 0.00 H new ATOM 0 HG21 ILE A 28 6.238 -2.939 9.309 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.541 -1.855 8.768 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.829 -1.652 10.386 1.00 0.00 H new ATOM 0 HD11 ILE A 28 2.148 -0.908 9.287 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.104 0.200 8.275 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.014 -1.529 7.862 1.00 0.00 H new ATOM 453 N ASN A 29 7.688 0.236 6.999 1.00 0.00 N ATOM 454 CA ASN A 29 9.001 0.233 6.365 1.00 0.00 C ATOM 455 C ASN A 29 8.946 0.904 4.996 1.00 0.00 C ATOM 456 O ASN A 29 8.128 0.544 4.150 1.00 0.00 O ATOM 457 CB ASN A 29 9.519 -1.200 6.223 1.00 0.00 C ATOM 458 CG ASN A 29 8.486 -2.131 5.618 1.00 0.00 C ATOM 459 OD1 ASN A 29 7.539 -2.543 6.287 1.00 0.00 O ATOM 460 ND2 ASN A 29 8.665 -2.466 4.346 1.00 0.00 N ATOM 0 H ASN A 29 6.916 0.009 6.372 1.00 0.00 H new ATOM 0 HA ASN A 29 9.684 0.798 6.999 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.413 -1.200 5.600 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.813 -1.576 7.203 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.002 -3.089 3.885 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.465 -2.100 3.830 1.00 0.00 H new ATOM 467 N ASN A 30 9.822 1.881 4.786 1.00 0.00 N ATOM 468 CA ASN A 30 9.873 2.602 3.519 1.00 0.00 C ATOM 469 C ASN A 30 9.678 1.651 2.343 1.00 0.00 C ATOM 470 O ASN A 30 8.634 1.660 1.690 1.00 0.00 O ATOM 471 CB ASN A 30 11.209 3.336 3.380 1.00 0.00 C ATOM 472 CG ASN A 30 11.189 4.703 4.036 1.00 0.00 C ATOM 473 OD1 ASN A 30 11.468 5.716 3.394 1.00 0.00 O ATOM 474 ND2 ASN A 30 10.858 4.737 5.321 1.00 0.00 N ATOM 0 H ASN A 30 10.506 2.192 5.476 1.00 0.00 H new ATOM 0 HA ASN A 30 9.062 3.331 3.511 1.00 0.00 H new ATOM 0 HB2 ASN A 30 12.000 2.733 3.827 1.00 0.00 H new ATOM 0 HB3 ASN A 30 11.451 3.447 2.323 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.827 5.628 5.816 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.634 3.872 5.813 1.00 0.00 H new ATOM 481 N SER A 31 10.689 0.830 2.078 1.00 0.00 N ATOM 482 CA SER A 31 10.630 -0.126 0.979 1.00 0.00 C ATOM 483 C SER A 31 10.423 -1.545 1.502 1.00 0.00 C ATOM 484 O SER A 31 10.978 -1.942 2.527 1.00 0.00 O ATOM 485 CB SER A 31 11.912 -0.060 0.147 1.00 0.00 C ATOM 486 OG SER A 31 13.050 -0.354 0.940 1.00 0.00 O ATOM 0 H SER A 31 11.559 0.808 2.610 1.00 0.00 H new ATOM 0 HA SER A 31 9.781 0.138 0.348 1.00 0.00 H new ATOM 0 HB2 SER A 31 11.849 -0.767 -0.681 1.00 0.00 H new ATOM 0 HB3 SER A 31 12.016 0.934 -0.289 1.00 0.00 H new ATOM 0 HG SER A 31 13.856 -0.307 0.385 1.00 0.00 H new ATOM 492 N PRO A 32 9.605 -2.327 0.782 1.00 0.00 N ATOM 493 CA PRO A 32 9.305 -3.713 1.154 1.00 0.00 C ATOM 494 C PRO A 32 10.507 -4.634 0.972 1.00 0.00 C ATOM 495 O PRO A 32 11.475 -4.282 0.298 1.00 0.00 O ATOM 496 CB PRO A 32 8.181 -4.103 0.191 1.00 0.00 C ATOM 497 CG PRO A 32 8.367 -3.213 -0.989 1.00 0.00 C ATOM 498 CD PRO A 32 8.910 -1.918 -0.450 1.00 0.00 C ATOM 0 HA PRO A 32 9.034 -3.804 2.206 1.00 0.00 H new ATOM 0 HB2 PRO A 32 8.248 -5.154 -0.091 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.201 -3.957 0.646 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.057 -3.656 -1.707 1.00 0.00 H new ATOM 0 HG3 PRO A 32 7.423 -3.053 -1.510 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.590 -1.442 -1.156 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.114 -1.203 -0.244 1.00 0.00 H new ATOM 506 N SER A 33 10.437 -5.816 1.576 1.00 0.00 N ATOM 507 CA SER A 33 11.521 -6.787 1.483 1.00 0.00 C ATOM 508 C SER A 33 11.098 -7.995 0.653 1.00 0.00 C ATOM 509 O SER A 33 9.913 -8.310 0.556 1.00 0.00 O ATOM 510 CB SER A 33 11.951 -7.239 2.880 1.00 0.00 C ATOM 511 OG SER A 33 10.870 -7.831 3.580 1.00 0.00 O ATOM 0 H SER A 33 9.641 -6.124 2.135 1.00 0.00 H new ATOM 0 HA SER A 33 12.365 -6.306 0.989 1.00 0.00 H new ATOM 0 HB2 SER A 33 12.770 -7.953 2.798 1.00 0.00 H new ATOM 0 HB3 SER A 33 12.328 -6.385 3.442 1.00 0.00 H new ATOM 0 HG SER A 33 10.180 -7.156 3.748 1.00 0.00 H new ATOM 517 N GLU A 34 12.078 -8.668 0.057 1.00 0.00 N ATOM 518 CA GLU A 34 11.807 -9.841 -0.766 1.00 0.00 C ATOM 519 C GLU A 34 10.716 -10.705 -0.139 1.00 0.00 C ATOM 520 O GLU A 34 9.993 -11.412 -0.839 1.00 0.00 O ATOM 521 CB GLU A 34 13.082 -10.666 -0.952 1.00 0.00 C ATOM 522 CG GLU A 34 13.953 -10.190 -2.102 1.00 0.00 C ATOM 523 CD GLU A 34 15.319 -10.848 -2.111 1.00 0.00 C ATOM 524 OE1 GLU A 34 15.909 -11.006 -1.022 1.00 0.00 O ATOM 525 OE2 GLU A 34 15.798 -11.205 -3.208 1.00 0.00 O ATOM 0 H GLU A 34 13.065 -8.421 0.129 1.00 0.00 H new ATOM 0 HA GLU A 34 11.459 -9.498 -1.740 1.00 0.00 H new ATOM 0 HB2 GLU A 34 13.663 -10.634 -0.030 1.00 0.00 H new ATOM 0 HB3 GLU A 34 12.809 -11.708 -1.121 1.00 0.00 H new ATOM 0 HG2 GLU A 34 13.448 -10.397 -3.045 1.00 0.00 H new ATOM 0 HG3 GLU A 34 14.075 -9.109 -2.037 1.00 0.00 H new ATOM 532 N GLU A 35 10.606 -10.641 1.184 1.00 0.00 N ATOM 533 CA GLU A 35 9.605 -11.419 1.905 1.00 0.00 C ATOM 534 C GLU A 35 8.228 -10.771 1.790 1.00 0.00 C ATOM 535 O GLU A 35 7.223 -11.456 1.600 1.00 0.00 O ATOM 536 CB GLU A 35 9.996 -11.555 3.378 1.00 0.00 C ATOM 537 CG GLU A 35 11.077 -12.593 3.627 1.00 0.00 C ATOM 538 CD GLU A 35 10.527 -14.005 3.685 1.00 0.00 C ATOM 539 OE1 GLU A 35 9.378 -14.177 4.143 1.00 0.00 O ATOM 540 OE2 GLU A 35 11.246 -14.939 3.273 1.00 0.00 O ATOM 0 H GLU A 35 11.197 -10.059 1.778 1.00 0.00 H new ATOM 0 HA GLU A 35 9.560 -12.411 1.456 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.341 -10.588 3.744 1.00 0.00 H new ATOM 0 HB3 GLU A 35 9.111 -11.818 3.957 1.00 0.00 H new ATOM 0 HG2 GLU A 35 11.825 -12.530 2.836 1.00 0.00 H new ATOM 0 HG3 GLU A 35 11.585 -12.366 4.564 1.00 0.00 H new ATOM 547 N GLN A 36 8.191 -9.448 1.909 1.00 0.00 N ATOM 548 CA GLN A 36 6.938 -8.708 1.820 1.00 0.00 C ATOM 549 C GLN A 36 6.457 -8.623 0.375 1.00 0.00 C ATOM 550 O GLN A 36 5.289 -8.882 0.083 1.00 0.00 O ATOM 551 CB GLN A 36 7.109 -7.301 2.397 1.00 0.00 C ATOM 552 CG GLN A 36 7.418 -7.288 3.885 1.00 0.00 C ATOM 553 CD GLN A 36 8.068 -5.994 4.334 1.00 0.00 C ATOM 554 OE1 GLN A 36 9.018 -5.516 3.715 1.00 0.00 O ATOM 555 NE2 GLN A 36 7.558 -5.420 5.417 1.00 0.00 N ATOM 0 H GLN A 36 9.014 -8.867 2.067 1.00 0.00 H new ATOM 0 HA GLN A 36 6.188 -9.243 2.402 1.00 0.00 H new ATOM 0 HB2 GLN A 36 7.912 -6.793 1.863 1.00 0.00 H new ATOM 0 HB3 GLN A 36 6.197 -6.731 2.219 1.00 0.00 H new ATOM 0 HG2 GLN A 36 6.496 -7.440 4.445 1.00 0.00 H new ATOM 0 HG3 GLN A 36 8.077 -8.123 4.123 1.00 0.00 H new ATOM 0 HE21 GLN A 36 6.770 -5.851 5.899 1.00 0.00 H new ATOM 0 HE22 GLN A 36 7.955 -4.548 5.767 1.00 0.00 H new ATOM 564 N ILE A 37 7.364 -8.258 -0.525 1.00 0.00 N ATOM 565 CA ILE A 37 7.032 -8.140 -1.939 1.00 0.00 C ATOM 566 C ILE A 37 6.300 -9.381 -2.438 1.00 0.00 C ATOM 567 O ILE A 37 5.523 -9.317 -3.391 1.00 0.00 O ATOM 568 CB ILE A 37 8.292 -7.921 -2.797 1.00 0.00 C ATOM 569 CG1 ILE A 37 9.141 -6.789 -2.216 1.00 0.00 C ATOM 570 CG2 ILE A 37 7.906 -7.617 -4.237 1.00 0.00 C ATOM 571 CD1 ILE A 37 10.297 -6.383 -3.104 1.00 0.00 C ATOM 0 H ILE A 37 8.334 -8.039 -0.300 1.00 0.00 H new ATOM 0 HA ILE A 37 6.380 -7.272 -2.038 1.00 0.00 H new ATOM 0 HB ILE A 37 8.885 -8.836 -2.786 1.00 0.00 H new ATOM 0 HG12 ILE A 37 8.505 -5.921 -2.042 1.00 0.00 H new ATOM 0 HG13 ILE A 37 9.530 -7.099 -1.246 1.00 0.00 H new ATOM 0 HG21 ILE A 37 8.807 -7.465 -4.831 1.00 0.00 H new ATOM 0 HG22 ILE A 37 7.339 -8.453 -4.646 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.295 -6.715 -4.267 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.855 -5.576 -2.629 1.00 0.00 H new ATOM 0 HD12 ILE A 37 10.956 -7.238 -3.258 1.00 0.00 H new ATOM 0 HD13 ILE A 37 9.915 -6.042 -4.066 1.00 0.00 H new ATOM 583 N LYS A 38 6.551 -10.511 -1.785 1.00 0.00 N ATOM 584 CA LYS A 38 5.915 -11.769 -2.159 1.00 0.00 C ATOM 585 C LYS A 38 4.595 -11.952 -1.416 1.00 0.00 C ATOM 586 O LYS A 38 3.579 -12.300 -2.016 1.00 0.00 O ATOM 587 CB LYS A 38 6.848 -12.945 -1.861 1.00 0.00 C ATOM 588 CG LYS A 38 6.651 -14.128 -2.793 1.00 0.00 C ATOM 589 CD LYS A 38 7.391 -13.933 -4.106 1.00 0.00 C ATOM 590 CE LYS A 38 7.185 -15.113 -5.043 1.00 0.00 C ATOM 591 NZ LYS A 38 8.026 -15.003 -6.267 1.00 0.00 N ATOM 0 H LYS A 38 7.191 -10.581 -0.994 1.00 0.00 H new ATOM 0 HA LYS A 38 5.709 -11.740 -3.229 1.00 0.00 H new ATOM 0 HB2 LYS A 38 7.881 -12.605 -1.932 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.690 -13.272 -0.833 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.004 -15.038 -2.307 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.588 -14.264 -2.990 1.00 0.00 H new ATOM 0 HD2 LYS A 38 7.044 -13.019 -4.588 1.00 0.00 H new ATOM 0 HD3 LYS A 38 8.455 -13.805 -3.909 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.425 -16.038 -4.520 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.135 -15.171 -5.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.857 -15.826 -6.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 7.780 -14.133 -6.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 9.030 -14.973 -5.997 1.00 0.00 H new ATOM 605 N GLU A 39 4.619 -11.714 -0.109 1.00 0.00 N ATOM 606 CA GLU A 39 3.424 -11.853 0.714 1.00 0.00 C ATOM 607 C GLU A 39 2.314 -10.929 0.222 1.00 0.00 C ATOM 608 O GLU A 39 1.132 -11.260 0.310 1.00 0.00 O ATOM 609 CB GLU A 39 3.746 -11.546 2.178 1.00 0.00 C ATOM 610 CG GLU A 39 3.568 -10.083 2.547 1.00 0.00 C ATOM 611 CD GLU A 39 3.815 -9.817 4.019 1.00 0.00 C ATOM 612 OE1 GLU A 39 3.243 -10.546 4.856 1.00 0.00 O ATOM 613 OE2 GLU A 39 4.580 -8.882 4.334 1.00 0.00 O ATOM 0 H GLU A 39 5.452 -11.424 0.403 1.00 0.00 H new ATOM 0 HA GLU A 39 3.078 -12.884 0.634 1.00 0.00 H new ATOM 0 HB2 GLU A 39 3.105 -12.154 2.817 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.775 -11.841 2.385 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.252 -9.477 1.953 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.557 -9.768 2.290 1.00 0.00 H new ATOM 620 N MET A 40 2.704 -9.769 -0.295 1.00 0.00 N ATOM 621 CA MET A 40 1.743 -8.796 -0.802 1.00 0.00 C ATOM 622 C MET A 40 1.248 -9.193 -2.190 1.00 0.00 C ATOM 623 O MET A 40 0.048 -9.171 -2.461 1.00 0.00 O ATOM 624 CB MET A 40 2.372 -7.403 -0.852 1.00 0.00 C ATOM 625 CG MET A 40 2.442 -6.719 0.504 1.00 0.00 C ATOM 626 SD MET A 40 3.188 -5.080 0.418 1.00 0.00 S ATOM 627 CE MET A 40 4.922 -5.487 0.603 1.00 0.00 C ATOM 0 H MET A 40 3.679 -9.479 -0.374 1.00 0.00 H new ATOM 0 HA MET A 40 0.891 -8.777 -0.123 1.00 0.00 H new ATOM 0 HB2 MET A 40 3.379 -7.482 -1.262 1.00 0.00 H new ATOM 0 HB3 MET A 40 1.798 -6.778 -1.536 1.00 0.00 H new ATOM 0 HG2 MET A 40 1.437 -6.635 0.916 1.00 0.00 H new ATOM 0 HG3 MET A 40 3.017 -7.340 1.191 1.00 0.00 H new ATOM 0 HE1 MET A 40 5.302 -5.049 1.526 1.00 0.00 H new ATOM 0 HE2 MET A 40 5.040 -6.570 0.639 1.00 0.00 H new ATOM 0 HE3 MET A 40 5.481 -5.090 -0.244 1.00 0.00 H new ATOM 637 N ALA A 41 2.181 -9.555 -3.064 1.00 0.00 N ATOM 638 CA ALA A 41 1.839 -9.958 -4.423 1.00 0.00 C ATOM 639 C ALA A 41 0.682 -10.951 -4.426 1.00 0.00 C ATOM 640 O ALA A 41 -0.087 -11.020 -5.385 1.00 0.00 O ATOM 641 CB ALA A 41 3.053 -10.558 -5.117 1.00 0.00 C ATOM 0 H ALA A 41 3.179 -9.578 -2.856 1.00 0.00 H new ATOM 0 HA ALA A 41 1.523 -9.070 -4.970 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.783 -10.854 -6.131 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.852 -9.818 -5.156 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.394 -11.432 -4.562 1.00 0.00 H new ATOM 647 N ASP A 42 0.563 -11.718 -3.348 1.00 0.00 N ATOM 648 CA ASP A 42 -0.501 -12.707 -3.226 1.00 0.00 C ATOM 649 C ASP A 42 -1.700 -12.127 -2.483 1.00 0.00 C ATOM 650 O ASP A 42 -2.850 -12.379 -2.845 1.00 0.00 O ATOM 651 CB ASP A 42 0.011 -13.952 -2.500 1.00 0.00 C ATOM 652 CG ASP A 42 -0.804 -15.188 -2.824 1.00 0.00 C ATOM 653 OD1 ASP A 42 -1.983 -15.246 -2.416 1.00 0.00 O ATOM 654 OD2 ASP A 42 -0.264 -16.098 -3.487 1.00 0.00 O ATOM 0 H ASP A 42 1.191 -11.674 -2.545 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.819 -12.987 -4.230 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.052 -14.125 -2.772 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -0.012 -13.777 -1.424 1.00 0.00 H new ATOM 659 N LYS A 43 -1.425 -11.348 -1.442 1.00 0.00 N ATOM 660 CA LYS A 43 -2.480 -10.731 -0.648 1.00 0.00 C ATOM 661 C LYS A 43 -3.355 -9.829 -1.512 1.00 0.00 C ATOM 662 O LYS A 43 -4.571 -9.769 -1.329 1.00 0.00 O ATOM 663 CB LYS A 43 -1.874 -9.922 0.502 1.00 0.00 C ATOM 664 CG LYS A 43 -1.582 -10.750 1.741 1.00 0.00 C ATOM 665 CD LYS A 43 -1.136 -9.878 2.902 1.00 0.00 C ATOM 666 CE LYS A 43 -0.188 -10.624 3.828 1.00 0.00 C ATOM 667 NZ LYS A 43 -0.872 -11.740 4.539 1.00 0.00 N ATOM 0 H LYS A 43 -0.479 -11.129 -1.129 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.103 -11.526 -0.237 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -0.949 -9.457 0.160 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.557 -9.115 0.767 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.474 -11.308 2.026 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.807 -11.482 1.516 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -0.644 -8.984 2.519 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -2.008 -9.545 3.464 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.648 -11.019 3.251 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.229 -9.930 4.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -0.193 -12.224 5.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -1.654 -11.360 5.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -1.248 -12.416 3.844 1.00 0.00 H new ATOM 681 N SER A 44 -2.729 -9.131 -2.454 1.00 0.00 N ATOM 682 CA SER A 44 -3.452 -8.231 -3.345 1.00 0.00 C ATOM 683 C SER A 44 -3.687 -8.884 -4.704 1.00 0.00 C ATOM 684 O SER A 44 -4.774 -8.789 -5.271 1.00 0.00 O ATOM 685 CB SER A 44 -2.676 -6.924 -3.522 1.00 0.00 C ATOM 686 OG SER A 44 -1.562 -7.104 -4.380 1.00 0.00 O ATOM 0 H SER A 44 -1.723 -9.171 -2.620 1.00 0.00 H new ATOM 0 HA SER A 44 -4.420 -8.013 -2.894 1.00 0.00 H new ATOM 0 HB2 SER A 44 -3.335 -6.159 -3.932 1.00 0.00 H new ATOM 0 HB3 SER A 44 -2.336 -6.565 -2.551 1.00 0.00 H new ATOM 0 HG SER A 44 -0.918 -7.710 -3.958 1.00 0.00 H new ATOM 692 N GLY A 45 -2.657 -9.549 -5.220 1.00 0.00 N ATOM 693 CA GLY A 45 -2.771 -10.209 -6.507 1.00 0.00 C ATOM 694 C GLY A 45 -1.863 -9.596 -7.555 1.00 0.00 C ATOM 695 O GLY A 45 -1.848 -10.032 -8.707 1.00 0.00 O ATOM 0 H GLY A 45 -1.747 -9.642 -4.770 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.528 -11.265 -6.393 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.804 -10.155 -6.849 1.00 0.00 H new ATOM 699 N LEU A 46 -1.104 -8.581 -7.157 1.00 0.00 N ATOM 700 CA LEU A 46 -0.189 -7.905 -8.071 1.00 0.00 C ATOM 701 C LEU A 46 1.158 -8.618 -8.119 1.00 0.00 C ATOM 702 O LEU A 46 1.581 -9.265 -7.161 1.00 0.00 O ATOM 703 CB LEU A 46 0.007 -6.449 -7.643 1.00 0.00 C ATOM 704 CG LEU A 46 -1.258 -5.594 -7.574 1.00 0.00 C ATOM 705 CD1 LEU A 46 -1.104 -4.495 -6.533 1.00 0.00 C ATOM 706 CD2 LEU A 46 -1.575 -4.999 -8.938 1.00 0.00 C ATOM 0 H LEU A 46 -1.104 -8.208 -6.208 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.628 -7.929 -9.069 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.481 -6.440 -6.662 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.703 -5.978 -8.337 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.089 -6.233 -7.277 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.014 -3.897 -6.498 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.926 -4.942 -5.555 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.261 -3.857 -6.799 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.479 -4.393 -8.870 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.744 -4.374 -9.265 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.730 -5.802 -9.658 1.00 0.00 H new ATOM 718 N PRO A 47 1.852 -8.497 -9.261 1.00 0.00 N ATOM 719 CA PRO A 47 3.163 -9.121 -9.461 1.00 0.00 C ATOM 720 C PRO A 47 4.251 -8.468 -8.616 1.00 0.00 C ATOM 721 O PRO A 47 3.992 -7.510 -7.888 1.00 0.00 O ATOM 722 CB PRO A 47 3.437 -8.901 -10.951 1.00 0.00 C ATOM 723 CG PRO A 47 2.639 -7.695 -11.308 1.00 0.00 C ATOM 724 CD PRO A 47 1.409 -7.741 -10.445 1.00 0.00 C ATOM 0 HA PRO A 47 3.165 -10.170 -9.164 1.00 0.00 H new ATOM 0 HB2 PRO A 47 4.499 -8.743 -11.139 1.00 0.00 H new ATOM 0 HB3 PRO A 47 3.134 -9.766 -11.541 1.00 0.00 H new ATOM 0 HG2 PRO A 47 3.208 -6.783 -11.128 1.00 0.00 H new ATOM 0 HG3 PRO A 47 2.374 -7.701 -12.365 1.00 0.00 H new ATOM 0 HD2 PRO A 47 1.067 -6.741 -10.179 1.00 0.00 H new ATOM 0 HD3 PRO A 47 0.581 -8.236 -10.952 1.00 0.00 H new ATOM 732 N GLN A 48 5.469 -8.990 -8.720 1.00 0.00 N ATOM 733 CA GLN A 48 6.596 -8.456 -7.965 1.00 0.00 C ATOM 734 C GLN A 48 7.154 -7.205 -8.633 1.00 0.00 C ATOM 735 O GLN A 48 7.770 -6.361 -7.980 1.00 0.00 O ATOM 736 CB GLN A 48 7.694 -9.512 -7.833 1.00 0.00 C ATOM 737 CG GLN A 48 7.419 -10.545 -6.752 1.00 0.00 C ATOM 738 CD GLN A 48 8.685 -11.189 -6.223 1.00 0.00 C ATOM 739 OE1 GLN A 48 8.743 -11.392 -4.912 1.00 0.00 O flip ATOM 740 NE2 GLN A 48 9.603 -11.499 -6.984 1.00 0.00 N flip ATOM 0 H GLN A 48 5.700 -9.782 -9.320 1.00 0.00 H new ATOM 0 HA GLN A 48 6.240 -8.186 -6.971 1.00 0.00 H new ATOM 0 HB2 GLN A 48 7.813 -10.022 -8.789 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.640 -9.015 -7.617 1.00 0.00 H new ATOM 0 HG2 GLN A 48 6.886 -10.070 -5.928 1.00 0.00 H new ATOM 0 HG3 GLN A 48 6.763 -11.318 -7.152 1.00 0.00 H new ATOM 0 HE21 GLN A 48 9.516 -11.325 -7.985 1.00 0.00 H new ATOM 0 HE22 GLN A 48 10.450 -11.930 -6.613 1.00 0.00 H new ATOM 749 N LYS A 49 6.937 -7.090 -9.939 1.00 0.00 N ATOM 750 CA LYS A 49 7.418 -5.941 -10.697 1.00 0.00 C ATOM 751 C LYS A 49 6.528 -4.724 -10.464 1.00 0.00 C ATOM 752 O LYS A 49 7.011 -3.594 -10.392 1.00 0.00 O ATOM 753 CB LYS A 49 7.465 -6.272 -12.190 1.00 0.00 C ATOM 754 CG LYS A 49 6.109 -6.620 -12.779 1.00 0.00 C ATOM 755 CD LYS A 49 6.243 -7.247 -14.157 1.00 0.00 C ATOM 756 CE LYS A 49 6.447 -6.191 -15.232 1.00 0.00 C ATOM 757 NZ LYS A 49 6.808 -6.797 -16.543 1.00 0.00 N ATOM 0 H LYS A 49 6.431 -7.779 -10.495 1.00 0.00 H new ATOM 0 HA LYS A 49 8.424 -5.705 -10.351 1.00 0.00 H new ATOM 0 HB2 LYS A 49 7.878 -5.420 -12.730 1.00 0.00 H new ATOM 0 HB3 LYS A 49 8.145 -7.109 -12.347 1.00 0.00 H new ATOM 0 HG2 LYS A 49 5.589 -7.309 -12.114 1.00 0.00 H new ATOM 0 HG3 LYS A 49 5.499 -5.719 -12.846 1.00 0.00 H new ATOM 0 HD2 LYS A 49 7.084 -7.940 -14.162 1.00 0.00 H new ATOM 0 HD3 LYS A 49 5.349 -7.829 -14.382 1.00 0.00 H new ATOM 0 HE2 LYS A 49 5.535 -5.604 -15.342 1.00 0.00 H new ATOM 0 HE3 LYS A 49 7.233 -5.503 -14.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 6.939 -6.045 -17.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 7.692 -7.336 -16.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 6.046 -7.434 -16.853 1.00 0.00 H new ATOM 771 N VAL A 50 5.226 -4.963 -10.344 1.00 0.00 N ATOM 772 CA VAL A 50 4.269 -3.887 -10.115 1.00 0.00 C ATOM 773 C VAL A 50 4.447 -3.277 -8.730 1.00 0.00 C ATOM 774 O VAL A 50 4.449 -2.056 -8.573 1.00 0.00 O ATOM 775 CB VAL A 50 2.819 -4.385 -10.262 1.00 0.00 C ATOM 776 CG1 VAL A 50 1.849 -3.404 -9.620 1.00 0.00 C ATOM 777 CG2 VAL A 50 2.476 -4.602 -11.729 1.00 0.00 C ATOM 0 H VAL A 50 4.810 -5.892 -10.402 1.00 0.00 H new ATOM 0 HA VAL A 50 4.463 -3.126 -10.871 1.00 0.00 H new ATOM 0 HB VAL A 50 2.728 -5.340 -9.745 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.830 -3.773 -9.734 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.082 -3.303 -8.560 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.940 -2.432 -10.106 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.448 -4.954 -11.814 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.584 -3.662 -12.271 1.00 0.00 H new ATOM 0 HG23 VAL A 50 3.150 -5.345 -12.154 1.00 0.00 H new ATOM 787 N ILE A 51 4.598 -4.136 -7.727 1.00 0.00 N ATOM 788 CA ILE A 51 4.779 -3.682 -6.354 1.00 0.00 C ATOM 789 C ILE A 51 6.087 -2.914 -6.197 1.00 0.00 C ATOM 790 O ILE A 51 6.095 -1.758 -5.773 1.00 0.00 O ATOM 791 CB ILE A 51 4.768 -4.862 -5.364 1.00 0.00 C ATOM 792 CG1 ILE A 51 3.444 -5.623 -5.460 1.00 0.00 C ATOM 793 CG2 ILE A 51 4.998 -4.365 -3.945 1.00 0.00 C ATOM 794 CD1 ILE A 51 3.379 -6.837 -4.559 1.00 0.00 C ATOM 0 H ILE A 51 4.599 -5.150 -7.840 1.00 0.00 H new ATOM 0 HA ILE A 51 3.942 -3.021 -6.128 1.00 0.00 H new ATOM 0 HB ILE A 51 5.577 -5.544 -5.624 1.00 0.00 H new ATOM 0 HG12 ILE A 51 2.627 -4.948 -5.206 1.00 0.00 H new ATOM 0 HG13 ILE A 51 3.289 -5.938 -6.492 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.987 -5.210 -3.257 1.00 0.00 H new ATOM 0 HG22 ILE A 51 5.964 -3.862 -3.888 1.00 0.00 H new ATOM 0 HG23 ILE A 51 4.208 -3.665 -3.672 1.00 0.00 H new ATOM 0 HD11 ILE A 51 2.413 -7.328 -4.679 1.00 0.00 H new ATOM 0 HD12 ILE A 51 4.175 -7.532 -4.827 1.00 0.00 H new ATOM 0 HD13 ILE A 51 3.502 -6.527 -3.521 1.00 0.00 H new ATOM 806 N LYS A 52 7.193 -3.563 -6.543 1.00 0.00 N ATOM 807 CA LYS A 52 8.509 -2.942 -6.444 1.00 0.00 C ATOM 808 C LYS A 52 8.507 -1.559 -7.088 1.00 0.00 C ATOM 809 O LYS A 52 8.927 -0.577 -6.474 1.00 0.00 O ATOM 810 CB LYS A 52 9.564 -3.826 -7.112 1.00 0.00 C ATOM 811 CG LYS A 52 10.101 -4.922 -6.208 1.00 0.00 C ATOM 812 CD LYS A 52 11.221 -5.700 -6.878 1.00 0.00 C ATOM 813 CE LYS A 52 11.300 -7.126 -6.354 1.00 0.00 C ATOM 814 NZ LYS A 52 12.383 -7.902 -7.019 1.00 0.00 N ATOM 0 H LYS A 52 7.205 -4.520 -6.895 1.00 0.00 H new ATOM 0 HA LYS A 52 8.753 -2.831 -5.387 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.133 -4.281 -8.004 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.393 -3.201 -7.443 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.467 -4.483 -5.280 1.00 0.00 H new ATOM 0 HG3 LYS A 52 9.293 -5.603 -5.941 1.00 0.00 H new ATOM 0 HD2 LYS A 52 11.060 -5.716 -7.956 1.00 0.00 H new ATOM 0 HD3 LYS A 52 12.171 -5.194 -6.705 1.00 0.00 H new ATOM 0 HE2 LYS A 52 11.474 -7.108 -5.278 1.00 0.00 H new ATOM 0 HE3 LYS A 52 10.344 -7.625 -6.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 12.404 -8.868 -6.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 12.204 -7.941 -8.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 13.298 -7.440 -6.845 1.00 0.00 H new ATOM 828 N HIS A 53 8.031 -1.489 -8.327 1.00 0.00 N ATOM 829 CA HIS A 53 7.973 -0.225 -9.053 1.00 0.00 C ATOM 830 C HIS A 53 7.131 0.798 -8.296 1.00 0.00 C ATOM 831 O HIS A 53 7.608 1.882 -7.960 1.00 0.00 O ATOM 832 CB HIS A 53 7.397 -0.442 -10.452 1.00 0.00 C ATOM 833 CG HIS A 53 8.435 -0.756 -11.485 1.00 0.00 C ATOM 834 ND1 HIS A 53 8.529 -0.083 -12.685 1.00 0.00 N ATOM 835 CD2 HIS A 53 9.428 -1.676 -11.492 1.00 0.00 C ATOM 836 CE1 HIS A 53 9.534 -0.577 -13.386 1.00 0.00 C ATOM 837 NE2 HIS A 53 10.096 -1.545 -12.684 1.00 0.00 N ATOM 0 H HIS A 53 7.680 -2.292 -8.849 1.00 0.00 H new ATOM 0 HA HIS A 53 8.988 0.161 -9.143 1.00 0.00 H new ATOM 0 HB2 HIS A 53 6.674 -1.257 -10.416 1.00 0.00 H new ATOM 0 HB3 HIS A 53 6.854 0.453 -10.755 1.00 0.00 H new ATOM 0 HD2 HIS A 53 9.653 -2.382 -10.706 1.00 0.00 H new ATOM 0 HE1 HIS A 53 9.844 -0.246 -14.366 1.00 0.00 H new ATOM 0 HE2 HIS A 53 10.896 -2.104 -12.980 1.00 0.00 H new ATOM 846 N TRP A 54 5.878 0.446 -8.033 1.00 0.00 N ATOM 847 CA TRP A 54 4.969 1.335 -7.317 1.00 0.00 C ATOM 848 C TRP A 54 5.678 2.012 -6.149 1.00 0.00 C ATOM 849 O TRP A 54 5.594 3.229 -5.981 1.00 0.00 O ATOM 850 CB TRP A 54 3.755 0.555 -6.810 1.00 0.00 C ATOM 851 CG TRP A 54 2.808 1.390 -6.002 1.00 0.00 C ATOM 852 CD1 TRP A 54 1.677 2.011 -6.449 1.00 0.00 C ATOM 853 CD2 TRP A 54 2.912 1.696 -4.607 1.00 0.00 C ATOM 854 NE1 TRP A 54 1.072 2.685 -5.415 1.00 0.00 N ATOM 855 CE2 TRP A 54 1.809 2.506 -4.275 1.00 0.00 C ATOM 856 CE3 TRP A 54 3.828 1.362 -3.605 1.00 0.00 C ATOM 857 CZ2 TRP A 54 1.600 2.988 -2.985 1.00 0.00 C ATOM 858 CZ3 TRP A 54 3.620 1.841 -2.326 1.00 0.00 C ATOM 859 CH2 TRP A 54 2.513 2.646 -2.025 1.00 0.00 C ATOM 0 H TRP A 54 5.468 -0.448 -8.304 1.00 0.00 H new ATOM 0 HA TRP A 54 4.633 2.106 -8.010 1.00 0.00 H new ATOM 0 HB2 TRP A 54 3.221 0.134 -7.662 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.098 -0.283 -6.203 1.00 0.00 H new ATOM 0 HD1 TRP A 54 1.312 1.978 -7.465 1.00 0.00 H new ATOM 0 HE1 TRP A 54 0.213 3.230 -5.486 1.00 0.00 H new ATOM 0 HE3 TRP A 54 4.683 0.741 -3.827 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.748 3.609 -2.751 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.322 1.591 -1.545 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.378 3.004 -1.015 1.00 0.00 H new ATOM 870 N PHE A 55 6.376 1.217 -5.345 1.00 0.00 N ATOM 871 CA PHE A 55 7.100 1.741 -4.192 1.00 0.00 C ATOM 872 C PHE A 55 8.178 2.728 -4.629 1.00 0.00 C ATOM 873 O PHE A 55 8.351 3.784 -4.021 1.00 0.00 O ATOM 874 CB PHE A 55 7.731 0.596 -3.397 1.00 0.00 C ATOM 875 CG PHE A 55 6.838 0.050 -2.320 1.00 0.00 C ATOM 876 CD1 PHE A 55 6.862 0.587 -1.043 1.00 0.00 C ATOM 877 CD2 PHE A 55 5.975 -1.001 -2.585 1.00 0.00 C ATOM 878 CE1 PHE A 55 6.041 0.087 -0.050 1.00 0.00 C ATOM 879 CE2 PHE A 55 5.151 -1.505 -1.596 1.00 0.00 C ATOM 880 CZ PHE A 55 5.185 -0.961 -0.327 1.00 0.00 C ATOM 0 H PHE A 55 6.456 0.208 -5.470 1.00 0.00 H new ATOM 0 HA PHE A 55 6.389 2.267 -3.555 1.00 0.00 H new ATOM 0 HB2 PHE A 55 7.994 -0.210 -4.082 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.659 0.946 -2.945 1.00 0.00 H new ATOM 0 HD1 PHE A 55 7.530 1.406 -0.821 1.00 0.00 H new ATOM 0 HD2 PHE A 55 5.946 -1.431 -3.575 1.00 0.00 H new ATOM 0 HE1 PHE A 55 6.069 0.515 0.941 1.00 0.00 H new ATOM 0 HE2 PHE A 55 4.481 -2.323 -1.815 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.543 -1.354 0.447 1.00 0.00 H new ATOM 890 N ARG A 56 8.901 2.375 -5.687 1.00 0.00 N ATOM 891 CA ARG A 56 9.964 3.227 -6.205 1.00 0.00 C ATOM 892 C ARG A 56 9.392 4.513 -6.795 1.00 0.00 C ATOM 893 O ARG A 56 9.663 5.607 -6.304 1.00 0.00 O ATOM 894 CB ARG A 56 10.773 2.482 -7.268 1.00 0.00 C ATOM 895 CG ARG A 56 12.209 2.966 -7.391 1.00 0.00 C ATOM 896 CD ARG A 56 12.985 2.151 -8.414 1.00 0.00 C ATOM 897 NE ARG A 56 13.334 0.826 -7.908 1.00 0.00 N ATOM 898 CZ ARG A 56 14.103 -0.033 -8.567 1.00 0.00 C ATOM 899 NH1 ARG A 56 14.601 0.292 -9.752 1.00 0.00 N ATOM 900 NH2 ARG A 56 14.376 -1.220 -8.041 1.00 0.00 N ATOM 0 H ARG A 56 8.770 1.504 -6.202 1.00 0.00 H new ATOM 0 HA ARG A 56 10.621 3.489 -5.376 1.00 0.00 H new ATOM 0 HB2 ARG A 56 10.776 1.418 -7.031 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.278 2.592 -8.233 1.00 0.00 H new ATOM 0 HG2 ARG A 56 12.217 4.017 -7.680 1.00 0.00 H new ATOM 0 HG3 ARG A 56 12.701 2.898 -6.421 1.00 0.00 H new ATOM 0 HD2 ARG A 56 12.390 2.047 -9.321 1.00 0.00 H new ATOM 0 HD3 ARG A 56 13.895 2.685 -8.689 1.00 0.00 H new ATOM 0 HE ARG A 56 12.967 0.545 -6.999 1.00 0.00 H new ATOM 0 HH11 ARG A 56 14.394 1.204 -10.160 1.00 0.00 H new ATOM 0 HH12 ARG A 56 15.191 -0.370 -10.256 1.00 0.00 H new ATOM 0 HH21 ARG A 56 13.995 -1.474 -7.129 1.00 0.00 H new ATOM 0 HH22 ARG A 56 14.967 -1.879 -8.548 1.00 0.00 H new ATOM 914 N ASN A 57 8.598 4.370 -7.852 1.00 0.00 N ATOM 915 CA ASN A 57 7.988 5.519 -8.510 1.00 0.00 C ATOM 916 C ASN A 57 7.453 6.513 -7.484 1.00 0.00 C ATOM 917 O ASN A 57 7.632 7.724 -7.622 1.00 0.00 O ATOM 918 CB ASN A 57 6.857 5.063 -9.434 1.00 0.00 C ATOM 919 CG ASN A 57 7.369 4.542 -10.762 1.00 0.00 C ATOM 920 OD1 ASN A 57 8.034 5.260 -11.509 1.00 0.00 O ATOM 921 ND2 ASN A 57 7.062 3.285 -11.062 1.00 0.00 N ATOM 0 H ASN A 57 8.363 3.470 -8.270 1.00 0.00 H new ATOM 0 HA ASN A 57 8.755 6.016 -9.104 1.00 0.00 H new ATOM 0 HB2 ASN A 57 6.280 4.282 -8.939 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.178 5.897 -9.612 1.00 0.00 H new ATOM 0 HD21 ASN A 57 7.380 2.878 -11.942 1.00 0.00 H new ATOM 0 HD22 ASN A 57 6.508 2.726 -10.413 1.00 0.00 H new ATOM 928 N THR A 58 6.794 5.993 -6.453 1.00 0.00 N ATOM 929 CA THR A 58 6.231 6.833 -5.403 1.00 0.00 C ATOM 930 C THR A 58 7.317 7.329 -4.455 1.00 0.00 C ATOM 931 O THR A 58 7.599 8.526 -4.390 1.00 0.00 O ATOM 932 CB THR A 58 5.162 6.078 -4.591 1.00 0.00 C ATOM 933 OG1 THR A 58 4.121 5.619 -5.460 1.00 0.00 O ATOM 934 CG2 THR A 58 4.572 6.971 -3.510 1.00 0.00 C ATOM 0 H THR A 58 6.637 4.994 -6.323 1.00 0.00 H new ATOM 0 HA THR A 58 5.765 7.686 -5.897 1.00 0.00 H new ATOM 0 HB THR A 58 5.638 5.222 -4.112 1.00 0.00 H new ATOM 0 HG1 THR A 58 4.363 4.743 -5.826 1.00 0.00 H new ATOM 0 HG21 THR A 58 3.820 6.416 -2.950 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.363 7.294 -2.833 1.00 0.00 H new ATOM 0 HG23 THR A 58 4.110 7.844 -3.971 1.00 0.00 H new ATOM 942 N LEU A 59 7.924 6.403 -3.722 1.00 0.00 N ATOM 943 CA LEU A 59 8.981 6.746 -2.776 1.00 0.00 C ATOM 944 C LEU A 59 9.960 7.740 -3.392 1.00 0.00 C ATOM 945 O LEU A 59 10.078 8.877 -2.935 1.00 0.00 O ATOM 946 CB LEU A 59 9.726 5.485 -2.334 1.00 0.00 C ATOM 947 CG LEU A 59 10.871 5.695 -1.344 1.00 0.00 C ATOM 948 CD1 LEU A 59 10.330 5.913 0.061 1.00 0.00 C ATOM 949 CD2 LEU A 59 11.825 4.510 -1.372 1.00 0.00 C ATOM 0 H LEU A 59 7.703 5.408 -3.764 1.00 0.00 H new ATOM 0 HA LEU A 59 8.519 7.211 -1.905 1.00 0.00 H new ATOM 0 HB2 LEU A 59 9.006 4.800 -1.886 1.00 0.00 H new ATOM 0 HB3 LEU A 59 10.125 4.993 -3.221 1.00 0.00 H new ATOM 0 HG LEU A 59 11.423 6.587 -1.641 1.00 0.00 H new ATOM 0 HD11 LEU A 59 11.160 6.061 0.752 1.00 0.00 H new ATOM 0 HD12 LEU A 59 9.688 6.794 0.071 1.00 0.00 H new ATOM 0 HD13 LEU A 59 9.753 5.041 0.368 1.00 0.00 H new ATOM 0 HD21 LEU A 59 12.634 4.677 -0.661 1.00 0.00 H new ATOM 0 HD22 LEU A 59 11.286 3.602 -1.101 1.00 0.00 H new ATOM 0 HD23 LEU A 59 12.240 4.400 -2.374 1.00 0.00 H new