USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=7 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= -2.51 K(o=-3.1,f=-7.9!) USER MOD Set 1.2: A 33 SER OG : rot 180:sc= 0 USER MOD Set 1.3: A 36 GLN : amide:sc= -0.588 K(o=-3.1,f=-7.9) USER MOD Set 2.1: A 18 GLN : amide:sc= -4.14! C(o=-4.2!,f=-4.7!) USER MOD Set 2.2: A 44 SER OG : rot -130:sc= -0.0256 USER MOD Single : A 15 THR OG1 : rot -127:sc= 0.134 USER MOD Single : A 24 GLN : amide:sc= -0.194 X(o=-0.19,f=0) USER MOD Single : A 25 TYR OH : rot 30:sc=-0.000927 USER MOD Single : A 30 ASN : amide:sc= -0.411 K(o=-0.41,f=-2.8!) USER MOD Single : A 31 SER OG : rot 180:sc= -0.573 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 MET CE :methyl -144:sc= -5.55! (180deg=-7.53!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -0.436 X(o=-0.44,f=-0.067) 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) USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 207 N THR A 15 -6.195 -0.761 -7.665 1.00 0.00 N ATOM 208 CA THR A 15 -7.355 -0.147 -7.032 1.00 0.00 C ATOM 209 C THR A 15 -7.028 0.316 -5.617 1.00 0.00 C ATOM 210 O THR A 15 -5.959 0.016 -5.086 1.00 0.00 O ATOM 211 CB THR A 15 -8.547 -1.121 -6.979 1.00 0.00 C ATOM 212 OG1 THR A 15 -9.692 -0.464 -6.424 1.00 0.00 O ATOM 213 CG2 THR A 15 -8.207 -2.348 -6.147 1.00 0.00 C ATOM 0 HA THR A 15 -7.627 0.716 -7.640 1.00 0.00 H new ATOM 0 HB THR A 15 -8.771 -1.442 -7.996 1.00 0.00 H new ATOM 0 HG1 THR A 15 -10.043 -0.993 -5.678 1.00 0.00 H new ATOM 0 HG21 THR A 15 -9.064 -3.021 -6.124 1.00 0.00 H new ATOM 0 HG22 THR A 15 -7.353 -2.862 -6.589 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.959 -2.041 -5.131 1.00 0.00 H new ATOM 221 N ASP A 16 -7.956 1.048 -5.010 1.00 0.00 N ATOM 222 CA ASP A 16 -7.767 1.551 -3.654 1.00 0.00 C ATOM 223 C ASP A 16 -7.652 0.401 -2.659 1.00 0.00 C ATOM 224 O ASP A 16 -6.976 0.517 -1.636 1.00 0.00 O ATOM 225 CB ASP A 16 -8.927 2.467 -3.261 1.00 0.00 C ATOM 226 CG ASP A 16 -8.820 3.841 -3.894 1.00 0.00 C ATOM 227 OD1 ASP A 16 -9.008 3.943 -5.124 1.00 0.00 O ATOM 228 OD2 ASP A 16 -8.547 4.813 -3.160 1.00 0.00 O ATOM 0 H ASP A 16 -8.846 1.306 -5.435 1.00 0.00 H new ATOM 0 HA ASP A 16 -6.839 2.122 -3.631 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.868 2.005 -3.559 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -8.953 2.571 -2.176 1.00 0.00 H new ATOM 233 N ASP A 17 -8.316 -0.708 -2.964 1.00 0.00 N ATOM 234 CA ASP A 17 -8.288 -1.880 -2.097 1.00 0.00 C ATOM 235 C ASP A 17 -6.924 -2.561 -2.148 1.00 0.00 C ATOM 236 O ASP A 17 -6.506 -3.206 -1.186 1.00 0.00 O ATOM 237 CB ASP A 17 -9.382 -2.869 -2.504 1.00 0.00 C ATOM 238 CG ASP A 17 -10.685 -2.179 -2.856 1.00 0.00 C ATOM 239 OD1 ASP A 17 -11.478 -1.901 -1.932 1.00 0.00 O ATOM 240 OD2 ASP A 17 -10.911 -1.915 -4.056 1.00 0.00 O ATOM 0 H ASP A 17 -8.881 -0.820 -3.806 1.00 0.00 H new ATOM 0 HA ASP A 17 -8.471 -1.549 -1.075 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.041 -3.452 -3.359 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.555 -3.571 -1.688 1.00 0.00 H new ATOM 245 N GLN A 18 -6.237 -2.415 -3.276 1.00 0.00 N ATOM 246 CA GLN A 18 -4.921 -3.018 -3.452 1.00 0.00 C ATOM 247 C GLN A 18 -3.821 -2.067 -2.992 1.00 0.00 C ATOM 248 O GLN A 18 -2.777 -2.499 -2.502 1.00 0.00 O ATOM 249 CB GLN A 18 -4.703 -3.399 -4.917 1.00 0.00 C ATOM 250 CG GLN A 18 -5.266 -4.764 -5.281 1.00 0.00 C ATOM 251 CD GLN A 18 -4.545 -5.399 -6.453 1.00 0.00 C ATOM 252 OE1 GLN A 18 -4.164 -6.568 -6.403 1.00 0.00 O ATOM 253 NE2 GLN A 18 -4.354 -4.629 -7.518 1.00 0.00 N ATOM 0 H GLN A 18 -6.569 -1.885 -4.081 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.877 -3.919 -2.840 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.165 -2.644 -5.553 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.634 -3.387 -5.132 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.197 -5.424 -4.416 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.324 -4.664 -5.522 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -4.687 -3.665 -7.516 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -3.875 -5.002 -8.338 1.00 0.00 H new ATOM 262 N LEU A 19 -4.060 -0.771 -3.155 1.00 0.00 N ATOM 263 CA LEU A 19 -3.089 0.243 -2.757 1.00 0.00 C ATOM 264 C LEU A 19 -2.919 0.268 -1.242 1.00 0.00 C ATOM 265 O LEU A 19 -1.797 0.287 -0.733 1.00 0.00 O ATOM 266 CB LEU A 19 -3.527 1.621 -3.256 1.00 0.00 C ATOM 267 CG LEU A 19 -2.588 2.783 -2.929 1.00 0.00 C ATOM 268 CD1 LEU A 19 -1.266 2.623 -3.664 1.00 0.00 C ATOM 269 CD2 LEU A 19 -3.240 4.111 -3.282 1.00 0.00 C ATOM 0 H LEU A 19 -4.918 -0.397 -3.560 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.130 -0.011 -3.208 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.648 1.572 -4.338 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.508 1.843 -2.835 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.388 2.774 -1.858 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.610 3.459 -3.420 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.792 1.689 -3.361 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.447 2.606 -4.739 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.557 4.926 -3.043 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.470 4.131 -4.347 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.160 4.228 -2.710 1.00 0.00 H new ATOM 281 N ARG A 20 -4.038 0.267 -0.525 1.00 0.00 N ATOM 282 CA ARG A 20 -4.013 0.289 0.932 1.00 0.00 C ATOM 283 C ARG A 20 -3.037 -0.751 1.475 1.00 0.00 C ATOM 284 O ARG A 20 -2.359 -0.519 2.476 1.00 0.00 O ATOM 285 CB ARG A 20 -5.413 0.031 1.492 1.00 0.00 C ATOM 286 CG ARG A 20 -6.036 -1.265 1.000 1.00 0.00 C ATOM 287 CD ARG A 20 -7.131 -1.747 1.938 1.00 0.00 C ATOM 288 NE ARG A 20 -7.847 -2.899 1.397 1.00 0.00 N ATOM 289 CZ ARG A 20 -9.026 -3.311 1.851 1.00 0.00 C ATOM 290 NH1 ARG A 20 -9.618 -2.669 2.848 1.00 0.00 N ATOM 291 NH2 ARG A 20 -9.615 -4.368 1.306 1.00 0.00 N ATOM 0 H ARG A 20 -4.974 0.251 -0.930 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.679 1.277 1.249 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.361 0.009 2.581 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.063 0.863 1.220 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.449 -1.116 0.003 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.265 -2.031 0.914 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.693 -2.012 2.901 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.835 -0.935 2.120 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.419 -3.416 0.629 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.169 -1.856 3.269 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.523 -2.988 3.194 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.163 -4.865 0.538 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.520 -4.684 1.655 1.00 0.00 H new ATOM 305 N VAL A 21 -2.971 -1.898 0.807 1.00 0.00 N ATOM 306 CA VAL A 21 -2.078 -2.974 1.222 1.00 0.00 C ATOM 307 C VAL A 21 -0.618 -2.557 1.089 1.00 0.00 C ATOM 308 O VAL A 21 0.212 -2.884 1.939 1.00 0.00 O ATOM 309 CB VAL A 21 -2.314 -4.250 0.392 1.00 0.00 C ATOM 310 CG1 VAL A 21 -1.339 -5.343 0.804 1.00 0.00 C ATOM 311 CG2 VAL A 21 -3.752 -4.723 0.540 1.00 0.00 C ATOM 0 H VAL A 21 -3.525 -2.106 -0.024 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.299 -3.184 2.268 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.139 -4.017 -0.658 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.521 -6.237 0.207 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.317 -5.000 0.641 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.479 -5.577 1.859 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.901 -5.625 -0.053 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.958 -4.940 1.588 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.429 -3.943 0.191 1.00 0.00 H new ATOM 321 N LEU A 22 -0.309 -1.834 0.018 1.00 0.00 N ATOM 322 CA LEU A 22 1.052 -1.371 -0.226 1.00 0.00 C ATOM 323 C LEU A 22 1.391 -0.180 0.665 1.00 0.00 C ATOM 324 O LEU A 22 2.540 0.001 1.067 1.00 0.00 O ATOM 325 CB LEU A 22 1.226 -0.989 -1.697 1.00 0.00 C ATOM 326 CG LEU A 22 0.544 -1.905 -2.713 1.00 0.00 C ATOM 327 CD1 LEU A 22 0.512 -1.249 -4.085 1.00 0.00 C ATOM 328 CD2 LEU A 22 1.253 -3.250 -2.780 1.00 0.00 C ATOM 0 H LEU A 22 -0.983 -1.556 -0.695 1.00 0.00 H new ATOM 0 HA LEU A 22 1.735 -2.186 0.014 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.845 0.023 -1.837 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.292 -0.962 -1.921 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.483 -2.074 -2.389 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.023 -1.915 -4.796 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.041 -0.311 -4.027 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.531 -1.050 -4.417 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.753 -3.889 -3.508 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.290 -3.100 -3.080 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.224 -3.726 -1.800 1.00 0.00 H new ATOM 340 N ARG A 23 0.381 0.629 0.971 1.00 0.00 N ATOM 341 CA ARG A 23 0.572 1.802 1.815 1.00 0.00 C ATOM 342 C ARG A 23 0.905 1.394 3.246 1.00 0.00 C ATOM 343 O ARG A 23 1.910 1.830 3.808 1.00 0.00 O ATOM 344 CB ARG A 23 -0.685 2.675 1.801 1.00 0.00 C ATOM 345 CG ARG A 23 -0.996 3.274 0.439 1.00 0.00 C ATOM 346 CD ARG A 23 -0.286 4.604 0.240 1.00 0.00 C ATOM 347 NE ARG A 23 -0.589 5.552 1.309 1.00 0.00 N ATOM 348 CZ ARG A 23 0.088 6.677 1.508 1.00 0.00 C ATOM 349 NH1 ARG A 23 1.101 6.994 0.713 1.00 0.00 N ATOM 350 NH2 ARG A 23 -0.249 7.489 2.502 1.00 0.00 N ATOM 0 H ARG A 23 -0.577 0.493 0.647 1.00 0.00 H new ATOM 0 HA ARG A 23 1.409 2.374 1.415 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.536 2.077 2.128 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.565 3.482 2.524 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.693 2.578 -0.343 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.072 3.416 0.340 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.790 4.437 0.198 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.580 5.032 -0.718 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.363 5.338 1.937 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.362 6.373 -0.053 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.620 7.859 0.868 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.029 7.249 3.114 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.272 8.353 2.654 1.00 0.00 H new ATOM 364 N GLN A 24 0.055 0.555 3.830 1.00 0.00 N ATOM 365 CA GLN A 24 0.260 0.090 5.197 1.00 0.00 C ATOM 366 C GLN A 24 1.718 -0.294 5.429 1.00 0.00 C ATOM 367 O GLN A 24 2.296 0.025 6.468 1.00 0.00 O ATOM 368 CB GLN A 24 -0.648 -1.106 5.492 1.00 0.00 C ATOM 369 CG GLN A 24 -2.130 -0.779 5.413 1.00 0.00 C ATOM 370 CD GLN A 24 -2.697 -0.318 6.741 1.00 0.00 C ATOM 371 OE1 GLN A 24 -3.402 -1.064 7.421 1.00 0.00 O ATOM 372 NE2 GLN A 24 -2.392 0.918 7.119 1.00 0.00 N ATOM 0 H GLN A 24 -0.781 0.184 3.379 1.00 0.00 H new ATOM 0 HA GLN A 24 0.007 0.906 5.874 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.423 -1.905 4.786 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.421 -1.487 6.488 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.287 -0.001 4.665 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.675 -1.660 5.076 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -1.804 1.503 6.525 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.745 1.283 8.004 1.00 0.00 H new ATOM 381 N TYR A 25 2.306 -0.980 4.455 1.00 0.00 N ATOM 382 CA TYR A 25 3.696 -1.409 4.555 1.00 0.00 C ATOM 383 C TYR A 25 4.644 -0.222 4.421 1.00 0.00 C ATOM 384 O TYR A 25 5.649 -0.132 5.126 1.00 0.00 O ATOM 385 CB TYR A 25 4.008 -2.449 3.477 1.00 0.00 C ATOM 386 CG TYR A 25 3.437 -3.818 3.773 1.00 0.00 C ATOM 387 CD1 TYR A 25 2.082 -3.986 4.030 1.00 0.00 C ATOM 388 CD2 TYR A 25 4.253 -4.942 3.798 1.00 0.00 C ATOM 389 CE1 TYR A 25 1.555 -5.234 4.301 1.00 0.00 C ATOM 390 CE2 TYR A 25 3.735 -6.195 4.067 1.00 0.00 C ATOM 391 CZ TYR A 25 2.386 -6.335 4.318 1.00 0.00 C ATOM 392 OH TYR A 25 1.867 -7.581 4.588 1.00 0.00 O ATOM 0 H TYR A 25 1.842 -1.251 3.588 1.00 0.00 H new ATOM 0 HA TYR A 25 3.842 -1.857 5.538 1.00 0.00 H new ATOM 0 HB2 TYR A 25 3.615 -2.099 2.522 1.00 0.00 H new ATOM 0 HB3 TYR A 25 5.089 -2.532 3.366 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.429 -3.126 4.018 1.00 0.00 H new ATOM 0 HD2 TYR A 25 5.310 -4.835 3.604 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.499 -5.347 4.498 1.00 0.00 H new ATOM 0 HE2 TYR A 25 4.383 -7.059 4.081 1.00 0.00 H new ATOM 0 HH TYR A 25 0.937 -7.622 4.281 1.00 0.00 H new ATOM 402 N PHE A 26 4.316 0.689 3.511 1.00 0.00 N ATOM 403 CA PHE A 26 5.137 1.873 3.283 1.00 0.00 C ATOM 404 C PHE A 26 5.469 2.566 4.600 1.00 0.00 C ATOM 405 O PHE A 26 6.632 2.844 4.892 1.00 0.00 O ATOM 406 CB PHE A 26 4.417 2.847 2.348 1.00 0.00 C ATOM 407 CG PHE A 26 5.335 3.838 1.692 1.00 0.00 C ATOM 408 CD1 PHE A 26 6.010 3.511 0.527 1.00 0.00 C ATOM 409 CD2 PHE A 26 5.524 5.096 2.241 1.00 0.00 C ATOM 410 CE1 PHE A 26 6.856 4.420 -0.080 1.00 0.00 C ATOM 411 CE2 PHE A 26 6.369 6.010 1.638 1.00 0.00 C ATOM 412 CZ PHE A 26 7.036 5.671 0.478 1.00 0.00 C ATOM 0 H PHE A 26 3.487 0.630 2.919 1.00 0.00 H new ATOM 0 HA PHE A 26 6.069 1.554 2.816 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.897 2.280 1.576 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.657 3.387 2.914 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.873 2.534 0.088 1.00 0.00 H new ATOM 0 HD2 PHE A 26 5.006 5.366 3.149 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.375 4.153 -0.989 1.00 0.00 H new ATOM 0 HE2 PHE A 26 6.507 6.988 2.074 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.698 6.383 0.007 1.00 0.00 H new ATOM 422 N ASP A 27 4.439 2.843 5.392 1.00 0.00 N ATOM 423 CA ASP A 27 4.620 3.504 6.680 1.00 0.00 C ATOM 424 C ASP A 27 5.526 2.681 7.590 1.00 0.00 C ATOM 425 O ASP A 27 6.495 3.196 8.147 1.00 0.00 O ATOM 426 CB ASP A 27 3.267 3.731 7.355 1.00 0.00 C ATOM 427 CG ASP A 27 3.319 4.825 8.403 1.00 0.00 C ATOM 428 OD1 ASP A 27 4.164 5.735 8.269 1.00 0.00 O ATOM 429 OD2 ASP A 27 2.516 4.771 9.359 1.00 0.00 O ATOM 0 H ASP A 27 3.470 2.620 5.165 1.00 0.00 H new ATOM 0 HA ASP A 27 5.094 4.469 6.502 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.526 3.991 6.599 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.936 2.802 7.820 1.00 0.00 H new ATOM 434 N ILE A 28 5.202 1.401 7.738 1.00 0.00 N ATOM 435 CA ILE A 28 5.986 0.507 8.581 1.00 0.00 C ATOM 436 C ILE A 28 7.433 0.431 8.105 1.00 0.00 C ATOM 437 O ILE A 28 8.336 0.122 8.881 1.00 0.00 O ATOM 438 CB ILE A 28 5.390 -0.913 8.603 1.00 0.00 C ATOM 439 CG1 ILE A 28 3.929 -0.870 9.056 1.00 0.00 C ATOM 440 CG2 ILE A 28 6.207 -1.816 9.516 1.00 0.00 C ATOM 441 CD1 ILE A 28 3.108 -2.039 8.560 1.00 0.00 C ATOM 0 H ILE A 28 4.402 0.960 7.285 1.00 0.00 H new ATOM 0 HA ILE A 28 5.958 0.920 9.590 1.00 0.00 H new ATOM 0 HB ILE A 28 5.426 -1.322 7.593 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.895 -0.849 10.145 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.475 0.057 8.705 1.00 0.00 H new ATOM 0 HG21 ILE A 28 5.774 -2.816 9.521 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.234 -1.867 9.153 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.200 -1.412 10.528 1.00 0.00 H new ATOM 0 HD11 ILE A 28 2.083 -1.943 8.919 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.111 -2.049 7.470 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.537 -2.969 8.933 1.00 0.00 H new ATOM 453 N ASN A 29 7.645 0.718 6.825 1.00 0.00 N ATOM 454 CA ASN A 29 8.983 0.685 6.246 1.00 0.00 C ATOM 455 C ASN A 29 8.996 1.338 4.867 1.00 0.00 C ATOM 456 O ASN A 29 8.110 1.100 4.048 1.00 0.00 O ATOM 457 CB ASN A 29 9.480 -0.759 6.143 1.00 0.00 C ATOM 458 CG ASN A 29 8.463 -1.676 5.491 1.00 0.00 C ATOM 459 OD1 ASN A 29 7.310 -1.744 5.918 1.00 0.00 O ATOM 460 ND2 ASN A 29 8.887 -2.386 4.452 1.00 0.00 N ATOM 0 H ASN A 29 6.908 0.976 6.169 1.00 0.00 H new ATOM 0 HA ASN A 29 9.649 1.247 6.901 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.406 -0.781 5.569 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.714 -1.132 7.140 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.248 -3.020 3.973 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.852 -2.297 4.133 1.00 0.00 H new ATOM 467 N ASN A 30 10.007 2.164 4.619 1.00 0.00 N ATOM 468 CA ASN A 30 10.136 2.852 3.340 1.00 0.00 C ATOM 469 C ASN A 30 9.821 1.911 2.182 1.00 0.00 C ATOM 470 O ASN A 30 8.888 2.146 1.414 1.00 0.00 O ATOM 471 CB ASN A 30 11.549 3.418 3.182 1.00 0.00 C ATOM 472 CG ASN A 30 11.680 4.815 3.757 1.00 0.00 C ATOM 473 OD1 ASN A 30 12.002 5.765 3.043 1.00 0.00 O ATOM 474 ND2 ASN A 30 11.429 4.946 5.055 1.00 0.00 N ATOM 0 H ASN A 30 10.749 2.373 5.287 1.00 0.00 H new ATOM 0 HA ASN A 30 9.419 3.673 3.323 1.00 0.00 H new ATOM 0 HB2 ASN A 30 12.260 2.756 3.677 1.00 0.00 H new ATOM 0 HB3 ASN A 30 11.814 3.437 2.125 1.00 0.00 H new ATOM 0 HD21 ASN A 30 11.500 5.862 5.498 1.00 0.00 H new ATOM 0 HD22 ASN A 30 11.165 4.131 5.608 1.00 0.00 H new ATOM 481 N SER A 31 10.604 0.844 2.063 1.00 0.00 N ATOM 482 CA SER A 31 10.411 -0.131 0.996 1.00 0.00 C ATOM 483 C SER A 31 10.300 -1.543 1.565 1.00 0.00 C ATOM 484 O SER A 31 10.960 -1.900 2.541 1.00 0.00 O ATOM 485 CB SER A 31 11.567 -0.061 -0.003 1.00 0.00 C ATOM 486 OG SER A 31 11.962 1.280 -0.233 1.00 0.00 O ATOM 0 H SER A 31 11.378 0.633 2.692 1.00 0.00 H new ATOM 0 HA SER A 31 9.481 0.109 0.481 1.00 0.00 H new ATOM 0 HB2 SER A 31 12.414 -0.633 0.376 1.00 0.00 H new ATOM 0 HB3 SER A 31 11.267 -0.521 -0.944 1.00 0.00 H new ATOM 0 HG SER A 31 12.703 1.297 -0.874 1.00 0.00 H new ATOM 492 N PRO A 32 9.445 -2.366 0.940 1.00 0.00 N ATOM 493 CA PRO A 32 9.227 -3.752 1.365 1.00 0.00 C ATOM 494 C PRO A 32 10.436 -4.640 1.090 1.00 0.00 C ATOM 495 O PRO A 32 11.333 -4.266 0.335 1.00 0.00 O ATOM 496 CB PRO A 32 8.032 -4.198 0.520 1.00 0.00 C ATOM 497 CG PRO A 32 8.078 -3.330 -0.690 1.00 0.00 C ATOM 498 CD PRO A 32 8.626 -2.007 -0.229 1.00 0.00 C ATOM 0 HA PRO A 32 9.058 -3.827 2.439 1.00 0.00 H new ATOM 0 HB2 PRO A 32 8.107 -5.252 0.254 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.095 -4.072 1.062 1.00 0.00 H new ATOM 0 HG2 PRO A 32 8.712 -3.768 -1.461 1.00 0.00 H new ATOM 0 HG3 PRO A 32 7.085 -3.212 -1.124 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.222 -1.527 -1.005 1.00 0.00 H new ATOM 0 HD3 PRO A 32 7.829 -1.312 0.037 1.00 0.00 H new ATOM 506 N SER A 33 10.452 -5.817 1.708 1.00 0.00 N ATOM 507 CA SER A 33 11.553 -6.757 1.531 1.00 0.00 C ATOM 508 C SER A 33 11.108 -7.968 0.717 1.00 0.00 C ATOM 509 O SER A 33 9.923 -8.295 0.669 1.00 0.00 O ATOM 510 CB SER A 33 12.087 -7.210 2.891 1.00 0.00 C ATOM 511 OG SER A 33 11.026 -7.518 3.779 1.00 0.00 O ATOM 0 H SER A 33 9.716 -6.142 2.335 1.00 0.00 H new ATOM 0 HA SER A 33 12.349 -6.249 0.987 1.00 0.00 H new ATOM 0 HB2 SER A 33 12.723 -8.086 2.762 1.00 0.00 H new ATOM 0 HB3 SER A 33 12.709 -6.425 3.321 1.00 0.00 H new ATOM 0 HG SER A 33 11.394 -7.807 4.640 1.00 0.00 H new ATOM 517 N GLU A 34 12.069 -8.629 0.078 1.00 0.00 N ATOM 518 CA GLU A 34 11.776 -9.803 -0.735 1.00 0.00 C ATOM 519 C GLU A 34 10.691 -10.657 -0.086 1.00 0.00 C ATOM 520 O GLU A 34 9.956 -11.369 -0.770 1.00 0.00 O ATOM 521 CB GLU A 34 13.042 -10.637 -0.940 1.00 0.00 C ATOM 522 CG GLU A 34 13.994 -10.055 -1.971 1.00 0.00 C ATOM 523 CD GLU A 34 15.294 -10.830 -2.068 1.00 0.00 C ATOM 524 OE1 GLU A 34 16.072 -10.808 -1.092 1.00 0.00 O ATOM 525 OE2 GLU A 34 15.533 -11.458 -3.121 1.00 0.00 O ATOM 0 H GLU A 34 13.055 -8.371 0.108 1.00 0.00 H new ATOM 0 HA GLU A 34 11.414 -9.461 -1.704 1.00 0.00 H new ATOM 0 HB2 GLU A 34 13.564 -10.730 0.012 1.00 0.00 H new ATOM 0 HB3 GLU A 34 12.758 -11.643 -1.247 1.00 0.00 H new ATOM 0 HG2 GLU A 34 13.507 -10.047 -2.946 1.00 0.00 H new ATOM 0 HG3 GLU A 34 14.212 -9.018 -1.715 1.00 0.00 H new ATOM 532 N GLU A 35 10.597 -10.580 1.238 1.00 0.00 N ATOM 533 CA GLU A 35 9.603 -11.347 1.979 1.00 0.00 C ATOM 534 C GLU A 35 8.233 -10.680 1.902 1.00 0.00 C ATOM 535 O GLU A 35 7.228 -11.335 1.627 1.00 0.00 O ATOM 536 CB GLU A 35 10.028 -11.497 3.441 1.00 0.00 C ATOM 537 CG GLU A 35 11.124 -12.528 3.655 1.00 0.00 C ATOM 538 CD GLU A 35 11.127 -13.092 5.062 1.00 0.00 C ATOM 539 OE1 GLU A 35 11.785 -12.496 5.940 1.00 0.00 O ATOM 540 OE2 GLU A 35 10.472 -14.132 5.285 1.00 0.00 O ATOM 0 H GLU A 35 11.197 -9.994 1.819 1.00 0.00 H new ATOM 0 HA GLU A 35 9.533 -12.336 1.526 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.372 -10.531 3.811 1.00 0.00 H new ATOM 0 HB3 GLU A 35 9.158 -11.775 4.036 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.996 -13.342 2.941 1.00 0.00 H new ATOM 0 HG3 GLU A 35 12.092 -12.072 3.448 1.00 0.00 H new ATOM 547 N GLN A 36 8.202 -9.374 2.146 1.00 0.00 N ATOM 548 CA GLN A 36 6.956 -8.619 2.105 1.00 0.00 C ATOM 549 C GLN A 36 6.440 -8.496 0.675 1.00 0.00 C ATOM 550 O GLN A 36 5.255 -8.704 0.413 1.00 0.00 O ATOM 551 CB GLN A 36 7.158 -7.227 2.708 1.00 0.00 C ATOM 552 CG GLN A 36 7.559 -7.252 4.174 1.00 0.00 C ATOM 553 CD GLN A 36 7.686 -5.863 4.768 1.00 0.00 C ATOM 554 OE1 GLN A 36 8.590 -5.105 4.415 1.00 0.00 O ATOM 555 NE2 GLN A 36 6.778 -5.521 5.675 1.00 0.00 N ATOM 0 H GLN A 36 9.026 -8.817 2.374 1.00 0.00 H new ATOM 0 HA GLN A 36 6.215 -9.159 2.694 1.00 0.00 H new ATOM 0 HB2 GLN A 36 7.925 -6.701 2.139 1.00 0.00 H new ATOM 0 HB3 GLN A 36 6.235 -6.657 2.602 1.00 0.00 H new ATOM 0 HG2 GLN A 36 6.819 -7.819 4.739 1.00 0.00 H new ATOM 0 HG3 GLN A 36 8.509 -7.776 4.278 1.00 0.00 H new ATOM 0 HE21 GLN A 36 6.046 -6.181 5.938 1.00 0.00 H new ATOM 0 HE22 GLN A 36 6.813 -4.598 6.109 1.00 0.00 H new ATOM 564 N ILE A 37 7.337 -8.157 -0.245 1.00 0.00 N ATOM 565 CA ILE A 37 6.972 -8.008 -1.648 1.00 0.00 C ATOM 566 C ILE A 37 6.265 -9.255 -2.168 1.00 0.00 C ATOM 567 O ILE A 37 5.452 -9.183 -3.090 1.00 0.00 O ATOM 568 CB ILE A 37 8.207 -7.729 -2.525 1.00 0.00 C ATOM 569 CG1 ILE A 37 9.038 -6.592 -1.925 1.00 0.00 C ATOM 570 CG2 ILE A 37 7.783 -7.390 -3.946 1.00 0.00 C ATOM 571 CD1 ILE A 37 10.182 -6.148 -2.810 1.00 0.00 C ATOM 0 H ILE A 37 8.321 -7.980 -0.044 1.00 0.00 H new ATOM 0 HA ILE A 37 6.294 -7.157 -1.708 1.00 0.00 H new ATOM 0 HB ILE A 37 8.823 -8.628 -2.556 1.00 0.00 H new ATOM 0 HG12 ILE A 37 8.387 -5.740 -1.732 1.00 0.00 H new ATOM 0 HG13 ILE A 37 9.437 -6.913 -0.963 1.00 0.00 H new ATOM 0 HG21 ILE A 37 8.667 -7.196 -4.553 1.00 0.00 H new ATOM 0 HG22 ILE A 37 7.229 -8.227 -4.370 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.149 -6.504 -3.935 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.727 -5.340 -2.322 1.00 0.00 H new ATOM 0 HD12 ILE A 37 10.855 -6.988 -2.983 1.00 0.00 H new ATOM 0 HD13 ILE A 37 9.789 -5.796 -3.764 1.00 0.00 H new ATOM 583 N LYS A 38 6.580 -10.399 -1.570 1.00 0.00 N ATOM 584 CA LYS A 38 5.974 -11.664 -1.970 1.00 0.00 C ATOM 585 C LYS A 38 4.661 -11.896 -1.228 1.00 0.00 C ATOM 586 O LYS A 38 3.648 -12.239 -1.835 1.00 0.00 O ATOM 587 CB LYS A 38 6.937 -12.822 -1.699 1.00 0.00 C ATOM 588 CG LYS A 38 6.761 -13.993 -2.651 1.00 0.00 C ATOM 589 CD LYS A 38 7.337 -13.687 -4.024 1.00 0.00 C ATOM 590 CE LYS A 38 6.928 -14.737 -5.046 1.00 0.00 C ATOM 591 NZ LYS A 38 7.350 -14.362 -6.424 1.00 0.00 N ATOM 0 H LYS A 38 7.252 -10.476 -0.806 1.00 0.00 H new ATOM 0 HA LYS A 38 5.764 -11.617 -3.039 1.00 0.00 H new ATOM 0 HB2 LYS A 38 7.961 -12.456 -1.771 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.794 -13.171 -0.676 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.250 -14.875 -2.238 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.701 -14.231 -2.745 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.996 -12.705 -4.353 1.00 0.00 H new ATOM 0 HD3 LYS A 38 8.424 -13.642 -3.962 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.371 -15.696 -4.779 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.846 -14.867 -5.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.053 -15.102 -7.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.907 -13.459 -6.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 8.385 -14.262 -6.455 1.00 0.00 H new ATOM 605 N GLU A 39 4.688 -11.706 0.088 1.00 0.00 N ATOM 606 CA GLU A 39 3.499 -11.895 0.911 1.00 0.00 C ATOM 607 C GLU A 39 2.362 -10.993 0.439 1.00 0.00 C ATOM 608 O GLU A 39 1.188 -11.335 0.574 1.00 0.00 O ATOM 609 CB GLU A 39 3.818 -11.607 2.379 1.00 0.00 C ATOM 610 CG GLU A 39 3.603 -10.156 2.776 1.00 0.00 C ATOM 611 CD GLU A 39 3.876 -9.906 4.246 1.00 0.00 C ATOM 612 OE1 GLU A 39 3.130 -10.450 5.088 1.00 0.00 O ATOM 613 OE2 GLU A 39 4.834 -9.168 4.555 1.00 0.00 O ATOM 0 H GLU A 39 5.519 -11.422 0.606 1.00 0.00 H new ATOM 0 HA GLU A 39 3.181 -12.933 0.813 1.00 0.00 H new ATOM 0 HB2 GLU A 39 3.196 -12.243 3.009 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.855 -11.879 2.577 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.253 -9.519 2.176 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.577 -9.869 2.547 1.00 0.00 H new ATOM 620 N MET A 40 2.721 -9.839 -0.115 1.00 0.00 N ATOM 621 CA MET A 40 1.731 -8.888 -0.607 1.00 0.00 C ATOM 622 C MET A 40 1.276 -9.258 -2.015 1.00 0.00 C ATOM 623 O MET A 40 0.080 -9.291 -2.302 1.00 0.00 O ATOM 624 CB MET A 40 2.307 -7.471 -0.600 1.00 0.00 C ATOM 625 CG MET A 40 2.310 -6.823 0.775 1.00 0.00 C ATOM 626 SD MET A 40 3.015 -5.164 0.760 1.00 0.00 S ATOM 627 CE MET A 40 4.766 -5.539 0.771 1.00 0.00 C ATOM 0 H MET A 40 3.689 -9.540 -0.234 1.00 0.00 H new ATOM 0 HA MET A 40 0.867 -8.924 0.056 1.00 0.00 H new ATOM 0 HB2 MET A 40 3.328 -7.501 -0.981 1.00 0.00 H new ATOM 0 HB3 MET A 40 1.729 -6.849 -1.284 1.00 0.00 H new ATOM 0 HG2 MET A 40 1.288 -6.776 1.152 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.876 -7.448 1.466 1.00 0.00 H new ATOM 0 HE1 MET A 40 5.293 -4.796 1.369 1.00 0.00 H new ATOM 0 HE2 MET A 40 4.923 -6.529 1.200 1.00 0.00 H new ATOM 0 HE3 MET A 40 5.148 -5.521 -0.250 1.00 0.00 H new ATOM 637 N ALA A 41 2.238 -9.533 -2.890 1.00 0.00 N ATOM 638 CA ALA A 41 1.935 -9.902 -4.267 1.00 0.00 C ATOM 639 C ALA A 41 0.842 -10.963 -4.324 1.00 0.00 C ATOM 640 O ALA A 41 0.087 -11.039 -5.294 1.00 0.00 O ATOM 641 CB ALA A 41 3.190 -10.397 -4.970 1.00 0.00 C ATOM 0 H ALA A 41 3.234 -9.507 -2.669 1.00 0.00 H new ATOM 0 HA ALA A 41 1.570 -9.014 -4.782 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.948 -10.669 -5.997 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.942 -9.608 -4.971 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.580 -11.269 -4.446 1.00 0.00 H new ATOM 647 N ASP A 42 0.763 -11.781 -3.280 1.00 0.00 N ATOM 648 CA ASP A 42 -0.239 -12.838 -3.211 1.00 0.00 C ATOM 649 C ASP A 42 -1.496 -12.350 -2.498 1.00 0.00 C ATOM 650 O ASP A 42 -2.616 -12.634 -2.925 1.00 0.00 O ATOM 651 CB ASP A 42 0.329 -14.062 -2.490 1.00 0.00 C ATOM 652 CG ASP A 42 -0.422 -15.334 -2.829 1.00 0.00 C ATOM 653 OD1 ASP A 42 -1.552 -15.509 -2.326 1.00 0.00 O ATOM 654 OD2 ASP A 42 0.119 -16.155 -3.599 1.00 0.00 O ATOM 0 H ASP A 42 1.381 -11.732 -2.470 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.507 -13.118 -4.230 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.379 -14.182 -2.756 1.00 0.00 H new ATOM 0 HB3 ASP A 42 0.290 -13.896 -1.413 1.00 0.00 H new ATOM 659 N LYS A 43 -1.304 -11.616 -1.408 1.00 0.00 N ATOM 660 CA LYS A 43 -2.421 -11.087 -0.634 1.00 0.00 C ATOM 661 C LYS A 43 -3.355 -10.267 -1.518 1.00 0.00 C ATOM 662 O LYS A 43 -4.577 -10.339 -1.381 1.00 0.00 O ATOM 663 CB LYS A 43 -1.906 -10.225 0.521 1.00 0.00 C ATOM 664 CG LYS A 43 -1.582 -11.018 1.775 1.00 0.00 C ATOM 665 CD LYS A 43 -1.183 -10.107 2.923 1.00 0.00 C ATOM 666 CE LYS A 43 -0.349 -10.848 3.958 1.00 0.00 C ATOM 667 NZ LYS A 43 -1.201 -11.595 4.925 1.00 0.00 N ATOM 0 H LYS A 43 -0.384 -11.373 -1.040 1.00 0.00 H new ATOM 0 HA LYS A 43 -2.981 -11.930 -0.228 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.011 -9.694 0.196 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.655 -9.470 0.762 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.449 -11.612 2.065 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.772 -11.717 1.566 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -0.617 -9.260 2.537 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -2.078 -9.703 3.396 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.323 -11.543 3.454 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.275 -10.137 4.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -0.596 -12.086 5.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -1.824 -10.929 5.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -1.779 -12.292 4.413 1.00 0.00 H new ATOM 681 N SER A 44 -2.773 -9.488 -2.424 1.00 0.00 N ATOM 682 CA SER A 44 -3.554 -8.652 -3.328 1.00 0.00 C ATOM 683 C SER A 44 -3.683 -9.309 -4.699 1.00 0.00 C ATOM 684 O SER A 44 -4.739 -9.255 -5.329 1.00 0.00 O ATOM 685 CB SER A 44 -2.906 -7.274 -3.470 1.00 0.00 C ATOM 686 OG SER A 44 -1.818 -7.312 -4.377 1.00 0.00 O ATOM 0 H SER A 44 -1.763 -9.418 -2.552 1.00 0.00 H new ATOM 0 HA SER A 44 -4.551 -8.535 -2.904 1.00 0.00 H new ATOM 0 HB2 SER A 44 -3.647 -6.554 -3.817 1.00 0.00 H new ATOM 0 HB3 SER A 44 -2.559 -6.930 -2.496 1.00 0.00 H new ATOM 0 HG SER A 44 -1.034 -6.891 -3.966 1.00 0.00 H new ATOM 692 N GLY A 45 -2.600 -9.930 -5.156 1.00 0.00 N ATOM 693 CA GLY A 45 -2.612 -10.589 -6.449 1.00 0.00 C ATOM 694 C GLY A 45 -1.685 -9.923 -7.447 1.00 0.00 C ATOM 695 O GLY A 45 -1.528 -10.399 -8.572 1.00 0.00 O ATOM 0 H GLY A 45 -1.714 -9.989 -4.654 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.319 -11.631 -6.325 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.628 -10.588 -6.844 1.00 0.00 H new ATOM 699 N LEU A 46 -1.071 -8.819 -7.037 1.00 0.00 N ATOM 700 CA LEU A 46 -0.155 -8.086 -7.904 1.00 0.00 C ATOM 701 C LEU A 46 1.218 -8.749 -7.931 1.00 0.00 C ATOM 702 O LEU A 46 1.662 -9.352 -6.955 1.00 0.00 O ATOM 703 CB LEU A 46 -0.025 -6.636 -7.432 1.00 0.00 C ATOM 704 CG LEU A 46 -1.299 -5.792 -7.497 1.00 0.00 C ATOM 705 CD1 LEU A 46 -1.289 -4.727 -6.411 1.00 0.00 C ATOM 706 CD2 LEU A 46 -1.446 -5.155 -8.871 1.00 0.00 C ATOM 0 H LEU A 46 -1.191 -8.412 -6.110 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.563 -8.098 -8.915 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.332 -6.641 -6.402 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.742 -6.147 -8.032 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.155 -6.445 -7.328 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.203 -4.136 -6.472 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.231 -5.205 -5.433 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.426 -4.076 -6.548 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.358 -4.558 -8.900 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.587 -4.515 -9.069 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.499 -5.935 -9.630 1.00 0.00 H new ATOM 718 N PRO A 47 1.908 -8.634 -9.076 1.00 0.00 N ATOM 719 CA PRO A 47 3.242 -9.213 -9.257 1.00 0.00 C ATOM 720 C PRO A 47 4.304 -8.495 -8.430 1.00 0.00 C ATOM 721 O PRO A 47 4.004 -7.538 -7.717 1.00 0.00 O ATOM 722 CB PRO A 47 3.511 -9.024 -10.752 1.00 0.00 C ATOM 723 CG PRO A 47 2.669 -7.859 -11.144 1.00 0.00 C ATOM 724 CD PRO A 47 1.440 -7.928 -10.280 1.00 0.00 C ATOM 0 HA PRO A 47 3.282 -10.252 -8.930 1.00 0.00 H new ATOM 0 HB2 PRO A 47 4.567 -8.832 -10.943 1.00 0.00 H new ATOM 0 HB3 PRO A 47 3.242 -9.915 -11.319 1.00 0.00 H new ATOM 0 HG2 PRO A 47 3.203 -6.922 -10.989 1.00 0.00 H new ATOM 0 HG3 PRO A 47 2.406 -7.905 -12.201 1.00 0.00 H new ATOM 0 HD2 PRO A 47 1.061 -6.934 -10.041 1.00 0.00 H new ATOM 0 HD3 PRO A 47 0.632 -8.468 -10.774 1.00 0.00 H new ATOM 732 N GLN A 48 5.543 -8.964 -8.531 1.00 0.00 N ATOM 733 CA GLN A 48 6.648 -8.365 -7.792 1.00 0.00 C ATOM 734 C GLN A 48 7.228 -7.175 -8.548 1.00 0.00 C ATOM 735 O GLN A 48 7.966 -6.366 -7.984 1.00 0.00 O ATOM 736 CB GLN A 48 7.741 -9.405 -7.538 1.00 0.00 C ATOM 737 CG GLN A 48 7.465 -10.298 -6.339 1.00 0.00 C ATOM 738 CD GLN A 48 8.729 -10.887 -5.746 1.00 0.00 C ATOM 739 OE1 GLN A 48 9.636 -11.298 -6.472 1.00 0.00 O ATOM 740 NE2 GLN A 48 8.797 -10.933 -4.421 1.00 0.00 N ATOM 0 H GLN A 48 5.807 -9.756 -9.117 1.00 0.00 H new ATOM 0 HA GLN A 48 6.263 -8.011 -6.836 1.00 0.00 H new ATOM 0 HB2 GLN A 48 7.852 -10.027 -8.426 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.691 -8.892 -7.387 1.00 0.00 H new ATOM 0 HG2 GLN A 48 6.944 -9.722 -5.574 1.00 0.00 H new ATOM 0 HG3 GLN A 48 6.798 -11.106 -6.639 1.00 0.00 H new ATOM 0 HE21 GLN A 48 8.022 -10.581 -3.858 1.00 0.00 H new ATOM 0 HE22 GLN A 48 9.624 -11.320 -3.966 1.00 0.00 H new ATOM 749 N LYS A 49 6.890 -7.073 -9.829 1.00 0.00 N ATOM 750 CA LYS A 49 7.376 -5.981 -10.664 1.00 0.00 C ATOM 751 C LYS A 49 6.503 -4.740 -10.500 1.00 0.00 C ATOM 752 O LYS A 49 7.009 -3.623 -10.397 1.00 0.00 O ATOM 753 CB LYS A 49 7.402 -6.408 -12.134 1.00 0.00 C ATOM 754 CG LYS A 49 6.027 -6.702 -12.707 1.00 0.00 C ATOM 755 CD LYS A 49 6.102 -7.059 -14.182 1.00 0.00 C ATOM 756 CE LYS A 49 6.138 -5.815 -15.055 1.00 0.00 C ATOM 757 NZ LYS A 49 4.771 -5.301 -15.346 1.00 0.00 N ATOM 0 H LYS A 49 6.281 -7.734 -10.312 1.00 0.00 H new ATOM 0 HA LYS A 49 8.389 -5.736 -10.345 1.00 0.00 H new ATOM 0 HB2 LYS A 49 7.871 -5.621 -12.724 1.00 0.00 H new ATOM 0 HB3 LYS A 49 8.026 -7.296 -12.234 1.00 0.00 H new ATOM 0 HG2 LYS A 49 5.570 -7.524 -12.156 1.00 0.00 H new ATOM 0 HG3 LYS A 49 5.383 -5.833 -12.574 1.00 0.00 H new ATOM 0 HD2 LYS A 49 6.992 -7.661 -14.367 1.00 0.00 H new ATOM 0 HD3 LYS A 49 5.242 -7.671 -14.454 1.00 0.00 H new ATOM 0 HE2 LYS A 49 6.719 -5.039 -14.557 1.00 0.00 H new ATOM 0 HE3 LYS A 49 6.647 -6.043 -15.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 4.839 -4.453 -15.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 4.224 -6.032 -15.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 4.294 -5.059 -14.454 1.00 0.00 H new ATOM 771 N VAL A 50 5.190 -4.945 -10.476 1.00 0.00 N ATOM 772 CA VAL A 50 4.247 -3.844 -10.321 1.00 0.00 C ATOM 773 C VAL A 50 4.331 -3.241 -8.924 1.00 0.00 C ATOM 774 O VAL A 50 4.312 -2.020 -8.761 1.00 0.00 O ATOM 775 CB VAL A 50 2.801 -4.302 -10.585 1.00 0.00 C ATOM 776 CG1 VAL A 50 1.810 -3.292 -10.028 1.00 0.00 C ATOM 777 CG2 VAL A 50 2.574 -4.519 -12.074 1.00 0.00 C ATOM 0 H VAL A 50 4.755 -5.864 -10.562 1.00 0.00 H new ATOM 0 HA VAL A 50 4.520 -3.088 -11.057 1.00 0.00 H new ATOM 0 HB VAL A 50 2.641 -5.251 -10.074 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.794 -3.633 -10.224 1.00 0.00 H new ATOM 0 HG12 VAL A 50 1.958 -3.192 -8.953 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.967 -2.326 -10.507 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.547 -4.842 -12.242 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.753 -3.586 -12.609 1.00 0.00 H new ATOM 0 HG23 VAL A 50 3.260 -5.284 -12.439 1.00 0.00 H new ATOM 787 N ILE A 51 4.423 -4.104 -7.918 1.00 0.00 N ATOM 788 CA ILE A 51 4.511 -3.656 -6.533 1.00 0.00 C ATOM 789 C ILE A 51 5.800 -2.879 -6.288 1.00 0.00 C ATOM 790 O ILE A 51 5.773 -1.742 -5.817 1.00 0.00 O ATOM 791 CB ILE A 51 4.445 -4.842 -5.553 1.00 0.00 C ATOM 792 CG1 ILE A 51 3.121 -5.591 -5.713 1.00 0.00 C ATOM 793 CG2 ILE A 51 4.615 -4.355 -4.121 1.00 0.00 C ATOM 794 CD1 ILE A 51 3.138 -6.982 -5.119 1.00 0.00 C ATOM 0 H ILE A 51 4.439 -5.117 -8.036 1.00 0.00 H new ATOM 0 HA ILE A 51 3.657 -3.002 -6.357 1.00 0.00 H new ATOM 0 HB ILE A 51 5.259 -5.530 -5.782 1.00 0.00 H new ATOM 0 HG12 ILE A 51 2.327 -5.013 -5.241 1.00 0.00 H new ATOM 0 HG13 ILE A 51 2.878 -5.660 -6.773 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.566 -5.204 -3.440 1.00 0.00 H new ATOM 0 HG22 ILE A 51 5.581 -3.861 -4.017 1.00 0.00 H new ATOM 0 HG23 ILE A 51 3.820 -3.650 -3.880 1.00 0.00 H new ATOM 0 HD11 ILE A 51 2.167 -7.454 -5.269 1.00 0.00 H new ATOM 0 HD12 ILE A 51 3.910 -7.577 -5.608 1.00 0.00 H new ATOM 0 HD13 ILE A 51 3.350 -6.919 -4.052 1.00 0.00 H new ATOM 806 N LYS A 52 6.930 -3.500 -6.612 1.00 0.00 N ATOM 807 CA LYS A 52 8.230 -2.867 -6.430 1.00 0.00 C ATOM 808 C LYS A 52 8.274 -1.506 -7.119 1.00 0.00 C ATOM 809 O LYS A 52 8.616 -0.497 -6.501 1.00 0.00 O ATOM 810 CB LYS A 52 9.339 -3.765 -6.982 1.00 0.00 C ATOM 811 CG LYS A 52 9.840 -4.796 -5.985 1.00 0.00 C ATOM 812 CD LYS A 52 11.021 -5.577 -6.536 1.00 0.00 C ATOM 813 CE LYS A 52 11.113 -6.962 -5.913 1.00 0.00 C ATOM 814 NZ LYS A 52 11.779 -7.936 -6.822 1.00 0.00 N ATOM 0 H LYS A 52 6.971 -4.442 -7.002 1.00 0.00 H new ATOM 0 HA LYS A 52 8.388 -2.719 -5.362 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.970 -4.279 -7.870 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.175 -3.142 -7.299 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.132 -4.298 -5.061 1.00 0.00 H new ATOM 0 HG3 LYS A 52 9.032 -5.484 -5.735 1.00 0.00 H new ATOM 0 HD2 LYS A 52 10.925 -5.669 -7.618 1.00 0.00 H new ATOM 0 HD3 LYS A 52 11.943 -5.028 -6.344 1.00 0.00 H new ATOM 0 HE2 LYS A 52 11.667 -6.903 -4.976 1.00 0.00 H new ATOM 0 HE3 LYS A 52 10.112 -7.318 -5.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 11.822 -8.867 -6.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 11.237 -8.012 -7.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 12.743 -7.610 -7.034 1.00 0.00 H new ATOM 828 N HIS A 53 7.925 -1.485 -8.401 1.00 0.00 N ATOM 829 CA HIS A 53 7.922 -0.247 -9.172 1.00 0.00 C ATOM 830 C HIS A 53 7.071 0.818 -8.488 1.00 0.00 C ATOM 831 O HIS A 53 7.485 1.970 -8.362 1.00 0.00 O ATOM 832 CB HIS A 53 7.400 -0.504 -10.586 1.00 0.00 C ATOM 833 CG HIS A 53 7.870 0.504 -11.590 1.00 0.00 C ATOM 834 ND1 HIS A 53 7.234 1.709 -11.800 1.00 0.00 N ATOM 835 CD2 HIS A 53 8.921 0.480 -12.443 1.00 0.00 C ATOM 836 CE1 HIS A 53 7.873 2.383 -12.740 1.00 0.00 C ATOM 837 NE2 HIS A 53 8.900 1.659 -13.147 1.00 0.00 N ATOM 0 H HIS A 53 7.641 -2.311 -8.928 1.00 0.00 H new ATOM 0 HA HIS A 53 8.948 0.117 -9.232 1.00 0.00 H new ATOM 0 HB2 HIS A 53 7.715 -1.497 -10.906 1.00 0.00 H new ATOM 0 HB3 HIS A 53 6.310 -0.506 -10.568 1.00 0.00 H new ATOM 0 HD2 HIS A 53 9.641 -0.317 -12.550 1.00 0.00 H new ATOM 0 HE1 HIS A 53 7.602 3.360 -13.112 1.00 0.00 H new ATOM 0 HE2 HIS A 53 9.569 1.931 -13.867 1.00 0.00 H new ATOM 846 N TRP A 54 5.880 0.424 -8.050 1.00 0.00 N ATOM 847 CA TRP A 54 4.970 1.346 -7.380 1.00 0.00 C ATOM 848 C TRP A 54 5.660 2.038 -6.210 1.00 0.00 C ATOM 849 O TRP A 54 5.628 3.263 -6.094 1.00 0.00 O ATOM 850 CB TRP A 54 3.728 0.601 -6.887 1.00 0.00 C ATOM 851 CG TRP A 54 2.837 1.439 -6.022 1.00 0.00 C ATOM 852 CD1 TRP A 54 1.744 2.154 -6.422 1.00 0.00 C ATOM 853 CD2 TRP A 54 2.963 1.651 -4.612 1.00 0.00 C ATOM 854 NE1 TRP A 54 1.184 2.798 -5.344 1.00 0.00 N ATOM 855 CE2 TRP A 54 1.913 2.504 -4.223 1.00 0.00 C ATOM 856 CE3 TRP A 54 3.861 1.201 -3.640 1.00 0.00 C ATOM 857 CZ2 TRP A 54 1.738 2.916 -2.904 1.00 0.00 C ATOM 858 CZ3 TRP A 54 3.686 1.610 -2.331 1.00 0.00 C ATOM 859 CH2 TRP A 54 2.631 2.460 -1.973 1.00 0.00 C ATOM 0 H TRP A 54 5.523 -0.526 -8.147 1.00 0.00 H new ATOM 0 HA TRP A 54 4.667 2.106 -8.100 1.00 0.00 H new ATOM 0 HB2 TRP A 54 3.160 0.248 -7.747 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.040 -0.281 -6.328 1.00 0.00 H new ATOM 0 HD1 TRP A 54 1.374 2.206 -7.435 1.00 0.00 H new ATOM 0 HE1 TRP A 54 0.359 3.397 -5.374 1.00 0.00 H new ATOM 0 HE3 TRP A 54 4.677 0.546 -3.907 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.926 3.572 -2.626 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.374 1.269 -1.572 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.521 2.761 -0.942 1.00 0.00 H new ATOM 870 N PHE A 55 6.284 1.246 -5.344 1.00 0.00 N ATOM 871 CA PHE A 55 6.982 1.783 -4.182 1.00 0.00 C ATOM 872 C PHE A 55 8.013 2.828 -4.601 1.00 0.00 C ATOM 873 O PHE A 55 8.235 3.813 -3.897 1.00 0.00 O ATOM 874 CB PHE A 55 7.668 0.657 -3.406 1.00 0.00 C ATOM 875 CG PHE A 55 6.801 0.049 -2.340 1.00 0.00 C ATOM 876 CD1 PHE A 55 6.737 0.614 -1.076 1.00 0.00 C ATOM 877 CD2 PHE A 55 6.052 -1.086 -2.602 1.00 0.00 C ATOM 878 CE1 PHE A 55 5.940 0.058 -0.093 1.00 0.00 C ATOM 879 CE2 PHE A 55 5.253 -1.647 -1.623 1.00 0.00 C ATOM 880 CZ PHE A 55 5.198 -1.075 -0.366 1.00 0.00 C ATOM 0 H PHE A 55 6.320 0.230 -5.425 1.00 0.00 H new ATOM 0 HA PHE A 55 6.245 2.262 -3.538 1.00 0.00 H new ATOM 0 HB2 PHE A 55 7.971 -0.123 -4.105 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.577 1.045 -2.946 1.00 0.00 H new ATOM 0 HD1 PHE A 55 7.316 1.499 -0.857 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.092 -1.538 -3.582 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.897 0.509 0.887 1.00 0.00 H new ATOM 0 HE2 PHE A 55 4.672 -2.531 -1.840 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.576 -1.513 0.401 1.00 0.00 H new ATOM 890 N ARG A 56 8.638 2.604 -5.752 1.00 0.00 N ATOM 891 CA ARG A 56 9.646 3.524 -6.265 1.00 0.00 C ATOM 892 C ARG A 56 9.001 4.811 -6.770 1.00 0.00 C ATOM 893 O ARG A 56 9.447 5.910 -6.443 1.00 0.00 O ATOM 894 CB ARG A 56 10.444 2.864 -7.391 1.00 0.00 C ATOM 895 CG ARG A 56 11.678 2.119 -6.909 1.00 0.00 C ATOM 896 CD ARG A 56 11.392 1.329 -5.642 1.00 0.00 C ATOM 897 NE ARG A 56 12.422 0.329 -5.376 1.00 0.00 N ATOM 898 CZ ARG A 56 12.376 -0.520 -4.356 1.00 0.00 C ATOM 899 NH1 ARG A 56 11.356 -0.490 -3.509 1.00 0.00 N ATOM 900 NH2 ARG A 56 13.352 -1.402 -4.180 1.00 0.00 N ATOM 0 H ARG A 56 8.464 1.794 -6.347 1.00 0.00 H new ATOM 0 HA ARG A 56 10.323 3.774 -5.448 1.00 0.00 H new ATOM 0 HB2 ARG A 56 9.796 2.169 -7.925 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.748 3.629 -8.106 1.00 0.00 H new ATOM 0 HG2 ARG A 56 12.024 1.443 -7.690 1.00 0.00 H new ATOM 0 HG3 ARG A 56 12.483 2.829 -6.722 1.00 0.00 H new ATOM 0 HD2 ARG A 56 11.324 2.013 -4.796 1.00 0.00 H new ATOM 0 HD3 ARG A 56 10.424 0.837 -5.733 1.00 0.00 H new ATOM 0 HE ARG A 56 13.221 0.280 -6.008 1.00 0.00 H new ATOM 0 HH11 ARG A 56 10.604 0.187 -3.640 1.00 0.00 H new ATOM 0 HH12 ARG A 56 11.324 -1.143 -2.726 1.00 0.00 H new ATOM 0 HH21 ARG A 56 14.139 -1.428 -4.829 1.00 0.00 H new ATOM 0 HH22 ARG A 56 13.315 -2.054 -3.396 1.00 0.00 H new ATOM 914 N ASN A 57 7.950 4.666 -7.570 1.00 0.00 N ATOM 915 CA ASN A 57 7.244 5.816 -8.121 1.00 0.00 C ATOM 916 C ASN A 57 6.916 6.829 -7.028 1.00 0.00 C ATOM 917 O ASN A 57 6.977 8.039 -7.247 1.00 0.00 O ATOM 918 CB ASN A 57 5.958 5.367 -8.817 1.00 0.00 C ATOM 919 CG ASN A 57 5.478 6.369 -9.849 1.00 0.00 C ATOM 920 OD1 ASN A 57 4.672 7.249 -9.548 1.00 0.00 O ATOM 921 ND2 ASN A 57 5.972 6.239 -11.074 1.00 0.00 N ATOM 0 H ASN A 57 7.568 3.763 -7.851 1.00 0.00 H new ATOM 0 HA ASN A 57 7.897 6.294 -8.851 1.00 0.00 H new ATOM 0 HB2 ASN A 57 6.127 4.405 -9.300 1.00 0.00 H new ATOM 0 HB3 ASN A 57 5.178 5.216 -8.071 1.00 0.00 H new ATOM 0 HD21 ASN A 57 5.685 6.884 -11.811 1.00 0.00 H new ATOM 0 HD22 ASN A 57 6.638 5.494 -11.279 1.00 0.00 H new ATOM 928 N THR A 58 6.569 6.325 -5.847 1.00 0.00 N ATOM 929 CA THR A 58 6.232 7.185 -4.719 1.00 0.00 C ATOM 930 C THR A 58 7.468 7.516 -3.891 1.00 0.00 C ATOM 931 O THR A 58 7.693 8.671 -3.527 1.00 0.00 O ATOM 932 CB THR A 58 5.179 6.527 -3.808 1.00 0.00 C ATOM 933 OG1 THR A 58 4.428 7.535 -3.121 1.00 0.00 O ATOM 934 CG2 THR A 58 5.840 5.602 -2.797 1.00 0.00 C ATOM 0 H THR A 58 6.514 5.326 -5.647 1.00 0.00 H new ATOM 0 HA THR A 58 5.820 8.105 -5.134 1.00 0.00 H new ATOM 0 HB THR A 58 4.508 5.936 -4.432 1.00 0.00 H new ATOM 0 HG1 THR A 58 3.759 7.109 -2.545 1.00 0.00 H new ATOM 0 HG21 THR A 58 5.076 5.149 -2.165 1.00 0.00 H new ATOM 0 HG22 THR A 58 6.387 4.819 -3.323 1.00 0.00 H new ATOM 0 HG23 THR A 58 6.531 6.174 -2.178 1.00 0.00 H new ATOM 942 N LEU A 59 8.268 6.497 -3.597 1.00 0.00 N ATOM 943 CA LEU A 59 9.484 6.681 -2.812 1.00 0.00 C ATOM 944 C LEU A 59 10.497 7.534 -3.569 1.00 0.00 C ATOM 945 O LEU A 59 10.864 8.622 -3.123 1.00 0.00 O ATOM 946 CB LEU A 59 10.100 5.324 -2.466 1.00 0.00 C ATOM 947 CG LEU A 59 11.217 5.342 -1.422 1.00 0.00 C ATOM 948 CD1 LEU A 59 10.636 5.425 -0.019 1.00 0.00 C ATOM 949 CD2 LEU A 59 12.099 4.110 -1.564 1.00 0.00 C ATOM 0 H LEU A 59 8.097 5.535 -3.890 1.00 0.00 H new ATOM 0 HA LEU A 59 9.218 7.199 -1.890 1.00 0.00 H new ATOM 0 HB2 LEU A 59 9.307 4.667 -2.109 1.00 0.00 H new ATOM 0 HB3 LEU A 59 10.492 4.881 -3.381 1.00 0.00 H new ATOM 0 HG LEU A 59 11.832 6.226 -1.591 1.00 0.00 H new ATOM 0 HD11 LEU A 59 11.446 5.437 0.710 1.00 0.00 H new ATOM 0 HD12 LEU A 59 10.048 6.337 0.078 1.00 0.00 H new ATOM 0 HD13 LEU A 59 9.997 4.560 0.162 1.00 0.00 H new ATOM 0 HD21 LEU A 59 12.889 4.139 -0.813 1.00 0.00 H new ATOM 0 HD22 LEU A 59 11.496 3.213 -1.422 1.00 0.00 H new ATOM 0 HD23 LEU A 59 12.545 4.094 -2.559 1.00 0.00 H new