USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 373 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 38 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0257) USER MOD Set 1.2: A 39 ASN : amide:sc= -1.4 X(o=-1.4,f=-1.5) USER MOD Single : A 28 TYR OH : rot 165:sc= 0 USER MOD Single : A 31 THR OG1 : rot 89:sc= 1.24 USER MOD Single : A 35 GLN : amide:sc= -0.929 K(o=-0.93,f=-2) USER MOD Single : A 37 MET CE :methyl -129:sc= -8.8 (180deg=-14.6!) USER MOD Single : A 46 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.126) USER MOD Single : A 50 ASN : amide:sc= -0.0142 X(o=-0.014,f=-0.12) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 180:sc= -0.722 USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 250 N ARG A 19 -11.617 -4.202 5.695 1.00 0.00 N ATOM 251 CA ARG A 19 -11.609 -5.400 4.865 1.00 0.00 C ATOM 252 C ARG A 19 -10.585 -5.277 3.741 1.00 0.00 C ATOM 253 O ARG A 19 -10.080 -6.279 3.235 1.00 0.00 O ATOM 254 CB ARG A 19 -13.000 -5.648 4.277 1.00 0.00 C ATOM 255 CG ARG A 19 -14.086 -5.810 5.328 1.00 0.00 C ATOM 256 CD ARG A 19 -14.162 -7.242 5.833 1.00 0.00 C ATOM 257 NE ARG A 19 -15.352 -7.472 6.648 1.00 0.00 N ATOM 258 CZ ARG A 19 -16.569 -7.639 6.141 1.00 0.00 C ATOM 259 NH1 ARG A 19 -16.755 -7.603 4.829 1.00 0.00 N ATOM 260 NH2 ARG A 19 -17.602 -7.844 6.947 1.00 0.00 N ATOM 0 HA ARG A 19 -11.331 -6.245 5.495 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -13.262 -4.817 3.622 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -12.969 -6.545 3.658 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -13.889 -5.138 6.163 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -15.048 -5.520 4.906 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -14.166 -7.926 4.984 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -13.272 -7.467 6.420 1.00 0.00 H new ATOM 0 HE ARG A 19 -15.243 -7.506 7.662 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -15.963 -7.447 4.206 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -17.690 -7.732 4.443 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -17.463 -7.874 7.957 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -18.536 -7.972 6.557 1.00 0.00 H new ATOM 274 N ARG A 20 -10.283 -4.041 3.356 1.00 0.00 N ATOM 275 CA ARG A 20 -9.320 -3.786 2.291 1.00 0.00 C ATOM 276 C ARG A 20 -7.900 -4.089 2.758 1.00 0.00 C ATOM 277 O ARG A 20 -7.066 -4.554 1.980 1.00 0.00 O ATOM 278 CB ARG A 20 -9.416 -2.332 1.824 1.00 0.00 C ATOM 279 CG ARG A 20 -10.843 -1.852 1.616 1.00 0.00 C ATOM 280 CD ARG A 20 -11.558 -2.674 0.554 1.00 0.00 C ATOM 281 NE ARG A 20 -11.019 -2.430 -0.781 1.00 0.00 N ATOM 282 CZ ARG A 20 -11.314 -1.358 -1.508 1.00 0.00 C ATOM 283 NH1 ARG A 20 -12.138 -0.436 -1.031 1.00 0.00 N ATOM 284 NH2 ARG A 20 -10.783 -1.207 -2.715 1.00 0.00 N ATOM 0 H ARG A 20 -10.691 -3.201 3.766 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.557 -4.445 1.456 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.929 -1.690 2.559 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.865 -2.222 0.890 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.390 -1.916 2.557 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.836 -0.802 1.322 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.467 -3.733 0.794 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -12.621 -2.435 0.565 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.381 -3.120 -1.177 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.547 -0.549 -0.104 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.363 0.386 -1.591 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.148 -1.914 -3.085 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.010 -0.384 -3.273 1.00 0.00 H new ATOM 298 N ILE A 21 -7.632 -3.823 4.032 1.00 0.00 N ATOM 299 CA ILE A 21 -6.313 -4.067 4.603 1.00 0.00 C ATOM 300 C ILE A 21 -6.126 -5.542 4.941 1.00 0.00 C ATOM 301 O ILE A 21 -5.064 -6.115 4.699 1.00 0.00 O ATOM 302 CB ILE A 21 -6.085 -3.227 5.873 1.00 0.00 C ATOM 303 CG1 ILE A 21 -6.443 -1.763 5.613 1.00 0.00 C ATOM 304 CG2 ILE A 21 -4.641 -3.351 6.337 1.00 0.00 C ATOM 305 CD1 ILE A 21 -6.333 -0.887 6.841 1.00 0.00 C ATOM 0 H ILE A 21 -8.311 -3.438 4.689 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.583 -3.774 3.849 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.734 -3.605 6.663 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.788 -1.370 4.836 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.461 -1.709 5.228 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.495 -2.752 7.236 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.418 -4.395 6.557 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.975 -2.995 5.551 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.601 0.137 6.582 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.009 -1.256 7.613 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -5.309 -0.911 7.214 1.00 0.00 H new ATOM 317 N GLU A 22 -7.166 -6.152 5.502 1.00 0.00 N ATOM 318 CA GLU A 22 -7.115 -7.561 5.874 1.00 0.00 C ATOM 319 C GLU A 22 -6.775 -8.430 4.666 1.00 0.00 C ATOM 320 O GLU A 22 -5.708 -9.040 4.607 1.00 0.00 O ATOM 321 CB GLU A 22 -8.453 -8.002 6.473 1.00 0.00 C ATOM 322 CG GLU A 22 -8.695 -7.473 7.876 1.00 0.00 C ATOM 323 CD GLU A 22 -9.968 -8.018 8.494 1.00 0.00 C ATOM 324 OE1 GLU A 22 -11.056 -7.502 8.166 1.00 0.00 O ATOM 325 OE2 GLU A 22 -9.875 -8.963 9.306 1.00 0.00 O ATOM 0 H GLU A 22 -8.053 -5.693 5.709 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.332 -7.685 6.622 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -9.261 -7.666 5.823 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -8.491 -9.091 6.493 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -7.847 -7.734 8.510 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -8.747 -6.385 7.846 1.00 0.00 H new ATOM 332 N VAL A 23 -7.692 -8.482 3.705 1.00 0.00 N ATOM 333 CA VAL A 23 -7.491 -9.275 2.498 1.00 0.00 C ATOM 334 C VAL A 23 -6.155 -8.946 1.841 1.00 0.00 C ATOM 335 O VAL A 23 -5.412 -9.841 1.439 1.00 0.00 O ATOM 336 CB VAL A 23 -8.623 -9.044 1.479 1.00 0.00 C ATOM 337 CG1 VAL A 23 -8.380 -9.860 0.218 1.00 0.00 C ATOM 338 CG2 VAL A 23 -9.971 -9.387 2.095 1.00 0.00 C ATOM 0 H VAL A 23 -8.582 -7.984 3.739 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.495 -10.322 2.802 1.00 0.00 H new ATOM 0 HB VAL A 23 -8.633 -7.989 1.204 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.189 -9.684 -0.491 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.433 -9.562 -0.232 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.343 -10.919 0.472 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.760 -9.218 1.362 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.976 -10.434 2.399 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.144 -8.755 2.966 1.00 0.00 H new ATOM 348 N ALA A 24 -5.856 -7.655 1.735 1.00 0.00 N ATOM 349 CA ALA A 24 -4.609 -7.207 1.128 1.00 0.00 C ATOM 350 C ALA A 24 -3.404 -7.810 1.843 1.00 0.00 C ATOM 351 O ALA A 24 -2.533 -8.411 1.213 1.00 0.00 O ATOM 352 CB ALA A 24 -4.530 -5.688 1.145 1.00 0.00 C ATOM 0 H ALA A 24 -6.461 -6.901 2.062 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.593 -7.549 0.093 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.594 -5.367 0.689 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.368 -5.274 0.584 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.572 -5.333 2.175 1.00 0.00 H new ATOM 358 N LEU A 25 -3.359 -7.644 3.160 1.00 0.00 N ATOM 359 CA LEU A 25 -2.260 -8.171 3.961 1.00 0.00 C ATOM 360 C LEU A 25 -2.083 -9.667 3.725 1.00 0.00 C ATOM 361 O LEU A 25 -0.980 -10.134 3.436 1.00 0.00 O ATOM 362 CB LEU A 25 -2.511 -7.904 5.446 1.00 0.00 C ATOM 363 CG LEU A 25 -2.052 -6.543 5.970 1.00 0.00 C ATOM 364 CD1 LEU A 25 -2.414 -6.386 7.439 1.00 0.00 C ATOM 365 CD2 LEU A 25 -0.554 -6.370 5.767 1.00 0.00 C ATOM 0 H LEU A 25 -4.071 -7.148 3.696 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.345 -7.663 3.656 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.580 -8.003 5.637 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.011 -8.681 6.024 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.567 -5.766 5.405 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.079 -5.411 7.794 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.495 -6.464 7.558 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.928 -7.170 8.019 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.246 -5.396 6.146 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.021 -7.154 6.305 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.321 -6.436 4.704 1.00 0.00 H new ATOM 377 N ILE A 26 -3.175 -10.414 3.847 1.00 0.00 N ATOM 378 CA ILE A 26 -3.141 -11.857 3.643 1.00 0.00 C ATOM 379 C ILE A 26 -2.508 -12.207 2.301 1.00 0.00 C ATOM 380 O ILE A 26 -1.501 -12.912 2.245 1.00 0.00 O ATOM 381 CB ILE A 26 -4.553 -12.468 3.707 1.00 0.00 C ATOM 382 CG1 ILE A 26 -5.204 -12.162 5.058 1.00 0.00 C ATOM 383 CG2 ILE A 26 -4.491 -13.970 3.472 1.00 0.00 C ATOM 384 CD1 ILE A 26 -6.707 -12.330 5.056 1.00 0.00 C ATOM 0 H ILE A 26 -4.095 -10.044 4.086 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.536 -12.276 4.448 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.162 -12.021 2.921 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.774 -12.817 5.816 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.961 -11.139 5.346 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.497 -14.388 3.520 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.063 -14.167 2.489 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.869 -14.433 4.238 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.101 -12.097 6.045 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.148 -11.655 4.322 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.958 -13.359 4.799 1.00 0.00 H new ATOM 396 N GLU A 27 -3.105 -11.709 1.223 1.00 0.00 N ATOM 397 CA GLU A 27 -2.598 -11.970 -0.119 1.00 0.00 C ATOM 398 C GLU A 27 -1.113 -11.633 -0.215 1.00 0.00 C ATOM 399 O GLU A 27 -0.331 -12.386 -0.795 1.00 0.00 O ATOM 400 CB GLU A 27 -3.384 -11.158 -1.152 1.00 0.00 C ATOM 401 CG GLU A 27 -4.774 -11.706 -1.426 1.00 0.00 C ATOM 402 CD GLU A 27 -4.761 -13.179 -1.787 1.00 0.00 C ATOM 403 OE1 GLU A 27 -4.546 -13.496 -2.976 1.00 0.00 O ATOM 404 OE2 GLU A 27 -4.964 -14.013 -0.881 1.00 0.00 O ATOM 0 H GLU A 27 -3.939 -11.123 1.253 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.726 -13.032 -0.328 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.470 -10.129 -0.804 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.822 -11.132 -2.086 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -5.399 -11.557 -0.545 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.229 -11.141 -2.239 1.00 0.00 H new ATOM 411 N TYR A 28 -0.732 -10.497 0.359 1.00 0.00 N ATOM 412 CA TYR A 28 0.658 -10.058 0.336 1.00 0.00 C ATOM 413 C TYR A 28 1.559 -11.064 1.045 1.00 0.00 C ATOM 414 O TYR A 28 2.559 -11.518 0.489 1.00 0.00 O ATOM 415 CB TYR A 28 0.792 -8.684 0.995 1.00 0.00 C ATOM 416 CG TYR A 28 2.081 -7.971 0.654 1.00 0.00 C ATOM 417 CD1 TYR A 28 2.539 -7.913 -0.657 1.00 0.00 C ATOM 418 CD2 TYR A 28 2.841 -7.357 1.641 1.00 0.00 C ATOM 419 CE1 TYR A 28 3.717 -7.264 -0.973 1.00 0.00 C ATOM 420 CE2 TYR A 28 4.019 -6.704 1.334 1.00 0.00 C ATOM 421 CZ TYR A 28 4.453 -6.661 0.025 1.00 0.00 C ATOM 422 OH TYR A 28 5.626 -6.013 -0.285 1.00 0.00 O ATOM 0 H TYR A 28 -1.366 -9.864 0.846 1.00 0.00 H new ATOM 0 HA TYR A 28 0.972 -9.987 -0.705 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -0.049 -8.061 0.691 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.727 -8.801 2.077 1.00 0.00 H new ATOM 0 HD1 TYR A 28 1.965 -8.383 -1.442 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.505 -7.391 2.667 1.00 0.00 H new ATOM 0 HE1 TYR A 28 4.060 -7.229 -1.997 1.00 0.00 H new ATOM 0 HE2 TYR A 28 4.597 -6.230 2.114 1.00 0.00 H new ATOM 0 HH TYR A 28 5.895 -5.446 0.468 1.00 0.00 H new ATOM 432 N ARG A 29 1.196 -11.409 2.276 1.00 0.00 N ATOM 433 CA ARG A 29 1.970 -12.361 3.063 1.00 0.00 C ATOM 434 C ARG A 29 2.217 -13.644 2.274 1.00 0.00 C ATOM 435 O ARG A 29 3.355 -14.096 2.148 1.00 0.00 O ATOM 436 CB ARG A 29 1.244 -12.686 4.370 1.00 0.00 C ATOM 437 CG ARG A 29 2.174 -13.114 5.493 1.00 0.00 C ATOM 438 CD ARG A 29 1.396 -13.519 6.736 1.00 0.00 C ATOM 439 NE ARG A 29 2.218 -14.282 7.671 1.00 0.00 N ATOM 440 CZ ARG A 29 1.930 -14.419 8.960 1.00 0.00 C ATOM 441 NH1 ARG A 29 0.845 -13.846 9.465 1.00 0.00 N ATOM 442 NH2 ARG A 29 2.727 -15.130 9.748 1.00 0.00 N ATOM 0 H ARG A 29 0.370 -11.043 2.750 1.00 0.00 H new ATOM 0 HA ARG A 29 2.933 -11.905 3.294 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.681 -11.810 4.690 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.521 -13.480 4.186 1.00 0.00 H new ATOM 0 HG2 ARG A 29 2.789 -13.949 5.159 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.852 -12.296 5.737 1.00 0.00 H new ATOM 0 HD2 ARG A 29 1.016 -12.626 7.233 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.531 -14.115 6.444 1.00 0.00 H new ATOM 0 HE ARG A 29 3.060 -14.735 7.314 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.230 -13.299 8.863 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.626 -13.953 10.455 1.00 0.00 H new ATOM 0 HH21 ARG A 29 3.562 -15.572 9.364 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.504 -15.234 10.738 1.00 0.00 H new ATOM 456 N GLU A 30 1.144 -14.225 1.746 1.00 0.00 N ATOM 457 CA GLU A 30 1.246 -15.456 0.972 1.00 0.00 C ATOM 458 C GLU A 30 2.196 -15.278 -0.209 1.00 0.00 C ATOM 459 O GLU A 30 3.086 -16.100 -0.435 1.00 0.00 O ATOM 460 CB GLU A 30 -0.134 -15.884 0.470 1.00 0.00 C ATOM 461 CG GLU A 30 -1.065 -16.353 1.575 1.00 0.00 C ATOM 462 CD GLU A 30 -2.312 -17.030 1.040 1.00 0.00 C ATOM 463 OE1 GLU A 30 -2.873 -16.534 0.040 1.00 0.00 O ATOM 464 OE2 GLU A 30 -2.728 -18.054 1.620 1.00 0.00 O ATOM 0 H GLU A 30 0.195 -13.863 1.840 1.00 0.00 H new ATOM 0 HA GLU A 30 1.645 -16.233 1.624 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.597 -15.047 -0.053 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.014 -16.687 -0.257 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -0.531 -17.046 2.225 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.354 -15.499 2.188 1.00 0.00 H new ATOM 471 N THR A 31 2.001 -14.200 -0.962 1.00 0.00 N ATOM 472 CA THR A 31 2.838 -13.914 -2.120 1.00 0.00 C ATOM 473 C THR A 31 4.313 -13.883 -1.738 1.00 0.00 C ATOM 474 O THR A 31 5.166 -14.384 -2.473 1.00 0.00 O ATOM 475 CB THR A 31 2.459 -12.570 -2.770 1.00 0.00 C ATOM 476 OG1 THR A 31 1.046 -12.518 -2.999 1.00 0.00 O ATOM 477 CG2 THR A 31 3.199 -12.376 -4.084 1.00 0.00 C ATOM 0 H THR A 31 1.270 -13.510 -0.790 1.00 0.00 H new ATOM 0 HA THR A 31 2.668 -14.716 -2.838 1.00 0.00 H new ATOM 0 HB THR A 31 2.746 -11.769 -2.089 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.599 -12.158 -2.205 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.915 -11.420 -4.524 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.274 -12.386 -3.901 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.940 -13.182 -4.770 1.00 0.00 H new ATOM 485 N LEU A 32 4.609 -13.292 -0.586 1.00 0.00 N ATOM 486 CA LEU A 32 5.983 -13.197 -0.105 1.00 0.00 C ATOM 487 C LEU A 32 6.533 -14.574 0.251 1.00 0.00 C ATOM 488 O LEU A 32 7.669 -14.905 -0.086 1.00 0.00 O ATOM 489 CB LEU A 32 6.055 -12.275 1.114 1.00 0.00 C ATOM 490 CG LEU A 32 5.742 -10.800 0.860 1.00 0.00 C ATOM 491 CD1 LEU A 32 5.949 -9.985 2.127 1.00 0.00 C ATOM 492 CD2 LEU A 32 6.603 -10.259 -0.272 1.00 0.00 C ATOM 0 H LEU A 32 3.916 -12.871 0.033 1.00 0.00 H new ATOM 0 HA LEU A 32 6.593 -12.779 -0.906 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.362 -12.648 1.868 1.00 0.00 H new ATOM 0 HB3 LEU A 32 7.056 -12.345 1.539 1.00 0.00 H new ATOM 0 HG LEU A 32 4.696 -10.716 0.565 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.722 -8.938 1.927 1.00 0.00 H new ATOM 0 HD12 LEU A 32 5.289 -10.357 2.911 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.985 -10.075 2.453 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.367 -9.208 -0.439 1.00 0.00 H new ATOM 0 HD22 LEU A 32 7.656 -10.356 -0.007 1.00 0.00 H new ATOM 0 HD23 LEU A 32 6.404 -10.824 -1.182 1.00 0.00 H new ATOM 504 N GLU A 33 5.717 -15.373 0.932 1.00 0.00 N ATOM 505 CA GLU A 33 6.122 -16.715 1.332 1.00 0.00 C ATOM 506 C GLU A 33 6.464 -17.567 0.112 1.00 0.00 C ATOM 507 O GLU A 33 7.424 -18.336 0.129 1.00 0.00 O ATOM 508 CB GLU A 33 5.012 -17.387 2.142 1.00 0.00 C ATOM 509 CG GLU A 33 5.044 -17.042 3.622 1.00 0.00 C ATOM 510 CD GLU A 33 3.978 -17.775 4.414 1.00 0.00 C ATOM 511 OE1 GLU A 33 2.793 -17.695 4.029 1.00 0.00 O ATOM 512 OE2 GLU A 33 4.329 -18.426 5.420 1.00 0.00 O ATOM 0 H GLU A 33 4.773 -15.114 1.218 1.00 0.00 H new ATOM 0 HA GLU A 33 7.013 -16.627 1.954 1.00 0.00 H new ATOM 0 HB2 GLU A 33 4.046 -17.095 1.730 1.00 0.00 H new ATOM 0 HB3 GLU A 33 5.094 -18.468 2.028 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.026 -17.287 4.027 1.00 0.00 H new ATOM 0 HG3 GLU A 33 4.908 -15.967 3.744 1.00 0.00 H new ATOM 519 N GLU A 34 5.669 -17.423 -0.943 1.00 0.00 N ATOM 520 CA GLU A 34 5.886 -18.180 -2.171 1.00 0.00 C ATOM 521 C GLU A 34 6.972 -17.532 -3.025 1.00 0.00 C ATOM 522 O GLU A 34 7.620 -18.197 -3.832 1.00 0.00 O ATOM 523 CB GLU A 34 4.585 -18.282 -2.970 1.00 0.00 C ATOM 524 CG GLU A 34 3.494 -19.066 -2.261 1.00 0.00 C ATOM 525 CD GLU A 34 2.493 -19.675 -3.224 1.00 0.00 C ATOM 526 OE1 GLU A 34 2.168 -19.020 -4.236 1.00 0.00 O ATOM 527 OE2 GLU A 34 2.035 -20.807 -2.964 1.00 0.00 O ATOM 0 H GLU A 34 4.870 -16.790 -0.973 1.00 0.00 H new ATOM 0 HA GLU A 34 6.214 -19.182 -1.897 1.00 0.00 H new ATOM 0 HB2 GLU A 34 4.219 -17.277 -3.182 1.00 0.00 H new ATOM 0 HB3 GLU A 34 4.794 -18.754 -3.930 1.00 0.00 H new ATOM 0 HG2 GLU A 34 3.949 -19.858 -1.667 1.00 0.00 H new ATOM 0 HG3 GLU A 34 2.971 -18.408 -1.567 1.00 0.00 H new ATOM 534 N GLN A 35 7.162 -16.229 -2.841 1.00 0.00 N ATOM 535 CA GLN A 35 8.168 -15.491 -3.595 1.00 0.00 C ATOM 536 C GLN A 35 9.561 -16.060 -3.347 1.00 0.00 C ATOM 537 O GLN A 35 10.480 -15.844 -4.136 1.00 0.00 O ATOM 538 CB GLN A 35 8.135 -14.010 -3.216 1.00 0.00 C ATOM 539 CG GLN A 35 7.422 -13.136 -4.236 1.00 0.00 C ATOM 540 CD GLN A 35 7.252 -11.706 -3.762 1.00 0.00 C ATOM 541 OE1 GLN A 35 7.981 -11.239 -2.886 1.00 0.00 O ATOM 542 NE2 GLN A 35 6.287 -11.001 -4.341 1.00 0.00 N ATOM 0 H GLN A 35 6.633 -15.664 -2.177 1.00 0.00 H new ATOM 0 HA GLN A 35 7.937 -15.593 -4.655 1.00 0.00 H new ATOM 0 HB2 GLN A 35 7.642 -13.902 -2.250 1.00 0.00 H new ATOM 0 HB3 GLN A 35 9.157 -13.652 -3.094 1.00 0.00 H new ATOM 0 HG2 GLN A 35 7.985 -13.141 -5.169 1.00 0.00 H new ATOM 0 HG3 GLN A 35 6.442 -13.562 -4.452 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.706 -11.428 -5.063 1.00 0.00 H new ATOM 0 HE22 GLN A 35 6.126 -10.033 -4.064 1.00 0.00 H new ATOM 551 N GLY A 36 9.710 -16.789 -2.245 1.00 0.00 N ATOM 552 CA GLY A 36 10.994 -17.378 -1.913 1.00 0.00 C ATOM 553 C GLY A 36 11.563 -16.836 -0.617 1.00 0.00 C ATOM 554 O GLY A 36 12.763 -16.939 -0.366 1.00 0.00 O ATOM 0 H GLY A 36 8.964 -16.982 -1.576 1.00 0.00 H new ATOM 0 HA2 GLY A 36 10.884 -18.460 -1.834 1.00 0.00 H new ATOM 0 HA3 GLY A 36 11.698 -17.187 -2.723 1.00 0.00 H new ATOM 558 N MET A 37 10.698 -16.255 0.209 1.00 0.00 N ATOM 559 CA MET A 37 11.122 -15.693 1.487 1.00 0.00 C ATOM 560 C MET A 37 10.840 -16.665 2.628 1.00 0.00 C ATOM 561 O MET A 37 9.722 -17.160 2.774 1.00 0.00 O ATOM 562 CB MET A 37 10.410 -14.364 1.745 1.00 0.00 C ATOM 563 CG MET A 37 10.894 -13.232 0.855 1.00 0.00 C ATOM 564 SD MET A 37 9.708 -11.878 0.746 1.00 0.00 S ATOM 565 CE MET A 37 9.484 -11.485 2.479 1.00 0.00 C ATOM 0 H MET A 37 9.701 -16.161 0.017 1.00 0.00 H new ATOM 0 HA MET A 37 12.197 -15.518 1.440 1.00 0.00 H new ATOM 0 HB2 MET A 37 9.339 -14.500 1.595 1.00 0.00 H new ATOM 0 HB3 MET A 37 10.553 -14.081 2.788 1.00 0.00 H new ATOM 0 HG2 MET A 37 11.840 -12.851 1.240 1.00 0.00 H new ATOM 0 HG3 MET A 37 11.090 -13.619 -0.145 1.00 0.00 H new ATOM 0 HE1 MET A 37 8.419 -11.462 2.712 1.00 0.00 H new ATOM 0 HE2 MET A 37 9.973 -12.244 3.090 1.00 0.00 H new ATOM 0 HE3 MET A 37 9.923 -10.510 2.691 1.00 0.00 H new ATOM 575 N LYS A 38 11.861 -16.936 3.434 1.00 0.00 N ATOM 576 CA LYS A 38 11.724 -17.848 4.564 1.00 0.00 C ATOM 577 C LYS A 38 12.151 -17.174 5.863 1.00 0.00 C ATOM 578 O LYS A 38 12.076 -17.770 6.937 1.00 0.00 O ATOM 579 CB LYS A 38 12.559 -19.109 4.332 1.00 0.00 C ATOM 580 CG LYS A 38 14.019 -18.823 4.023 1.00 0.00 C ATOM 581 CD LYS A 38 14.907 -20.000 4.389 1.00 0.00 C ATOM 582 CE LYS A 38 15.382 -19.913 5.831 1.00 0.00 C ATOM 583 NZ LYS A 38 16.467 -18.906 5.998 1.00 0.00 N ATOM 0 H LYS A 38 12.793 -16.537 3.326 1.00 0.00 H new ATOM 0 HA LYS A 38 10.673 -18.126 4.649 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.501 -19.741 5.218 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.126 -19.675 3.507 1.00 0.00 H new ATOM 0 HG2 LYS A 38 14.130 -18.598 2.962 1.00 0.00 H new ATOM 0 HG3 LYS A 38 14.341 -17.938 4.572 1.00 0.00 H new ATOM 0 HD2 LYS A 38 14.359 -20.930 4.241 1.00 0.00 H new ATOM 0 HD3 LYS A 38 15.769 -20.028 3.722 1.00 0.00 H new ATOM 0 HE2 LYS A 38 14.542 -19.652 6.475 1.00 0.00 H new ATOM 0 HE3 LYS A 38 15.740 -20.890 6.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 16.845 -18.960 6.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 17.229 -19.101 5.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 16.086 -17.953 5.828 1.00 0.00 H new ATOM 597 N ASN A 39 12.599 -15.927 5.758 1.00 0.00 N ATOM 598 CA ASN A 39 13.038 -15.171 6.926 1.00 0.00 C ATOM 599 C ASN A 39 11.913 -14.286 7.455 1.00 0.00 C ATOM 600 O ASN A 39 11.097 -13.759 6.700 1.00 0.00 O ATOM 601 CB ASN A 39 14.255 -14.313 6.576 1.00 0.00 C ATOM 602 CG ASN A 39 15.417 -14.543 7.523 1.00 0.00 C ATOM 603 OD1 ASN A 39 15.806 -15.683 7.780 1.00 0.00 O ATOM 604 ND2 ASN A 39 15.976 -13.459 8.048 1.00 0.00 N ATOM 0 H ASN A 39 12.668 -15.419 4.876 1.00 0.00 H new ATOM 0 HA ASN A 39 13.315 -15.881 7.705 1.00 0.00 H new ATOM 0 HB2 ASN A 39 14.571 -14.535 5.557 1.00 0.00 H new ATOM 0 HB3 ASN A 39 13.973 -13.260 6.600 1.00 0.00 H new ATOM 0 HD21 ASN A 39 16.761 -13.551 8.693 1.00 0.00 H new ATOM 0 HD22 ASN A 39 15.621 -12.534 7.806 1.00 0.00 H new ATOM 611 N PRO A 40 11.868 -14.119 8.785 1.00 0.00 N ATOM 612 CA PRO A 40 10.850 -13.298 9.446 1.00 0.00 C ATOM 613 C PRO A 40 11.033 -11.810 9.166 1.00 0.00 C ATOM 614 O PRO A 40 10.084 -11.116 8.805 1.00 0.00 O ATOM 615 CB PRO A 40 11.065 -13.593 10.932 1.00 0.00 C ATOM 616 CG PRO A 40 12.492 -14.007 11.033 1.00 0.00 C ATOM 617 CD PRO A 40 12.809 -14.718 9.747 1.00 0.00 C ATOM 0 HA PRO A 40 9.846 -13.532 9.092 1.00 0.00 H new ATOM 0 HB2 PRO A 40 10.864 -12.713 11.543 1.00 0.00 H new ATOM 0 HB3 PRO A 40 10.398 -14.382 11.280 1.00 0.00 H new ATOM 0 HG2 PRO A 40 13.140 -13.142 11.171 1.00 0.00 H new ATOM 0 HG3 PRO A 40 12.649 -14.662 11.890 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.845 -14.562 9.446 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.662 -15.794 9.836 1.00 0.00 H new ATOM 625 N GLU A 41 12.261 -11.328 9.336 1.00 0.00 N ATOM 626 CA GLU A 41 12.567 -9.922 9.102 1.00 0.00 C ATOM 627 C GLU A 41 12.098 -9.485 7.717 1.00 0.00 C ATOM 628 O GLU A 41 11.491 -8.426 7.562 1.00 0.00 O ATOM 629 CB GLU A 41 14.070 -9.674 9.244 1.00 0.00 C ATOM 630 CG GLU A 41 14.651 -10.188 10.551 1.00 0.00 C ATOM 631 CD GLU A 41 13.944 -9.620 11.767 1.00 0.00 C ATOM 632 OE1 GLU A 41 13.748 -8.388 11.816 1.00 0.00 O ATOM 633 OE2 GLU A 41 13.588 -10.407 12.668 1.00 0.00 O ATOM 0 H GLU A 41 13.058 -11.890 9.634 1.00 0.00 H new ATOM 0 HA GLU A 41 12.036 -9.333 9.849 1.00 0.00 H new ATOM 0 HB2 GLU A 41 14.589 -10.152 8.413 1.00 0.00 H new ATOM 0 HB3 GLU A 41 14.262 -8.604 9.167 1.00 0.00 H new ATOM 0 HG2 GLU A 41 14.584 -11.276 10.571 1.00 0.00 H new ATOM 0 HG3 GLU A 41 15.710 -9.933 10.599 1.00 0.00 H new ATOM 640 N GLU A 42 12.384 -10.310 6.715 1.00 0.00 N ATOM 641 CA GLU A 42 11.992 -10.009 5.343 1.00 0.00 C ATOM 642 C GLU A 42 10.483 -9.803 5.241 1.00 0.00 C ATOM 643 O GLU A 42 10.016 -8.705 4.934 1.00 0.00 O ATOM 644 CB GLU A 42 12.428 -11.137 4.405 1.00 0.00 C ATOM 645 CG GLU A 42 12.821 -10.657 3.018 1.00 0.00 C ATOM 646 CD GLU A 42 13.858 -11.549 2.364 1.00 0.00 C ATOM 647 OE1 GLU A 42 14.706 -12.105 3.093 1.00 0.00 O ATOM 648 OE2 GLU A 42 13.822 -11.691 1.124 1.00 0.00 O ATOM 0 H GLU A 42 12.885 -11.191 6.827 1.00 0.00 H new ATOM 0 HA GLU A 42 12.489 -9.086 5.045 1.00 0.00 H new ATOM 0 HB2 GLU A 42 13.272 -11.663 4.851 1.00 0.00 H new ATOM 0 HB3 GLU A 42 11.615 -11.857 4.314 1.00 0.00 H new ATOM 0 HG2 GLU A 42 11.933 -10.615 2.387 1.00 0.00 H new ATOM 0 HG3 GLU A 42 13.212 -9.642 3.086 1.00 0.00 H new ATOM 655 N ILE A 43 9.728 -10.865 5.499 1.00 0.00 N ATOM 656 CA ILE A 43 8.273 -10.800 5.437 1.00 0.00 C ATOM 657 C ILE A 43 7.734 -9.681 6.321 1.00 0.00 C ATOM 658 O ILE A 43 7.011 -8.801 5.854 1.00 0.00 O ATOM 659 CB ILE A 43 7.632 -12.133 5.867 1.00 0.00 C ATOM 660 CG1 ILE A 43 8.184 -13.285 5.025 1.00 0.00 C ATOM 661 CG2 ILE A 43 6.117 -12.056 5.742 1.00 0.00 C ATOM 662 CD1 ILE A 43 7.560 -14.624 5.351 1.00 0.00 C ATOM 0 H ILE A 43 10.099 -11.780 5.753 1.00 0.00 H new ATOM 0 HA ILE A 43 8.010 -10.597 4.399 1.00 0.00 H new ATOM 0 HB ILE A 43 7.882 -12.320 6.911 1.00 0.00 H new ATOM 0 HG12 ILE A 43 8.021 -13.064 3.970 1.00 0.00 H new ATOM 0 HG13 ILE A 43 9.262 -13.349 5.174 1.00 0.00 H new ATOM 0 HG21 ILE A 43 5.678 -13.005 6.049 1.00 0.00 H new ATOM 0 HG22 ILE A 43 5.739 -11.258 6.381 1.00 0.00 H new ATOM 0 HG23 ILE A 43 5.847 -11.850 4.706 1.00 0.00 H new ATOM 0 HD11 ILE A 43 7.999 -15.394 4.716 1.00 0.00 H new ATOM 0 HD12 ILE A 43 7.746 -14.867 6.397 1.00 0.00 H new ATOM 0 HD13 ILE A 43 6.485 -14.577 5.175 1.00 0.00 H new ATOM 674 N GLU A 44 8.093 -9.720 7.601 1.00 0.00 N ATOM 675 CA GLU A 44 7.645 -8.707 8.550 1.00 0.00 C ATOM 676 C GLU A 44 7.917 -7.304 8.017 1.00 0.00 C ATOM 677 O GLU A 44 7.094 -6.401 8.167 1.00 0.00 O ATOM 678 CB GLU A 44 8.343 -8.897 9.898 1.00 0.00 C ATOM 679 CG GLU A 44 7.895 -10.141 10.646 1.00 0.00 C ATOM 680 CD GLU A 44 6.706 -9.881 11.551 1.00 0.00 C ATOM 681 OE1 GLU A 44 5.580 -9.748 11.028 1.00 0.00 O ATOM 682 OE2 GLU A 44 6.902 -9.812 12.782 1.00 0.00 O ATOM 0 H GLU A 44 8.692 -10.441 8.004 1.00 0.00 H new ATOM 0 HA GLU A 44 6.570 -8.822 8.686 1.00 0.00 H new ATOM 0 HB2 GLU A 44 9.420 -8.949 9.736 1.00 0.00 H new ATOM 0 HB3 GLU A 44 8.156 -8.022 10.521 1.00 0.00 H new ATOM 0 HG2 GLU A 44 7.637 -10.919 9.928 1.00 0.00 H new ATOM 0 HG3 GLU A 44 8.725 -10.520 11.242 1.00 0.00 H new ATOM 689 N ARG A 45 9.079 -7.128 7.395 1.00 0.00 N ATOM 690 CA ARG A 45 9.461 -5.835 6.841 1.00 0.00 C ATOM 691 C ARG A 45 8.490 -5.404 5.746 1.00 0.00 C ATOM 692 O ARG A 45 7.833 -4.368 5.855 1.00 0.00 O ATOM 693 CB ARG A 45 10.883 -5.896 6.281 1.00 0.00 C ATOM 694 CG ARG A 45 11.343 -4.595 5.644 1.00 0.00 C ATOM 695 CD ARG A 45 12.848 -4.583 5.427 1.00 0.00 C ATOM 696 NE ARG A 45 13.246 -3.621 4.403 1.00 0.00 N ATOM 697 CZ ARG A 45 14.510 -3.311 4.137 1.00 0.00 C ATOM 698 NH1 ARG A 45 15.494 -3.885 4.816 1.00 0.00 N ATOM 699 NH2 ARG A 45 14.792 -2.426 3.189 1.00 0.00 N ATOM 0 H ARG A 45 9.772 -7.865 7.262 1.00 0.00 H new ATOM 0 HA ARG A 45 9.425 -5.099 7.644 1.00 0.00 H new ATOM 0 HB2 ARG A 45 11.570 -6.160 7.085 1.00 0.00 H new ATOM 0 HB3 ARG A 45 10.939 -6.693 5.540 1.00 0.00 H new ATOM 0 HG2 ARG A 45 10.835 -4.457 4.689 1.00 0.00 H new ATOM 0 HG3 ARG A 45 11.059 -3.757 6.280 1.00 0.00 H new ATOM 0 HD2 ARG A 45 13.348 -4.341 6.365 1.00 0.00 H new ATOM 0 HD3 ARG A 45 13.180 -5.580 5.137 1.00 0.00 H new ATOM 0 HE ARG A 45 12.513 -3.162 3.862 1.00 0.00 H new ATOM 0 HH11 ARG A 45 15.281 -4.566 5.545 1.00 0.00 H new ATOM 0 HH12 ARG A 45 16.464 -3.645 4.610 1.00 0.00 H new ATOM 0 HH21 ARG A 45 14.038 -1.983 2.664 1.00 0.00 H new ATOM 0 HH22 ARG A 45 15.763 -2.189 2.985 1.00 0.00 H new ATOM 713 N LYS A 46 8.404 -6.205 4.690 1.00 0.00 N ATOM 714 CA LYS A 46 7.513 -5.909 3.574 1.00 0.00 C ATOM 715 C LYS A 46 6.080 -5.717 4.058 1.00 0.00 C ATOM 716 O LYS A 46 5.441 -4.708 3.756 1.00 0.00 O ATOM 717 CB LYS A 46 7.566 -7.035 2.539 1.00 0.00 C ATOM 718 CG LYS A 46 8.756 -6.941 1.599 1.00 0.00 C ATOM 719 CD LYS A 46 9.344 -8.311 1.305 1.00 0.00 C ATOM 720 CE LYS A 46 10.008 -8.351 -0.062 1.00 0.00 C ATOM 721 NZ LYS A 46 11.006 -7.258 -0.226 1.00 0.00 N ATOM 0 H LYS A 46 8.941 -7.065 4.583 1.00 0.00 H new ATOM 0 HA LYS A 46 7.849 -4.981 3.110 1.00 0.00 H new ATOM 0 HB2 LYS A 46 7.598 -7.993 3.058 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.648 -7.021 1.952 1.00 0.00 H new ATOM 0 HG2 LYS A 46 8.448 -6.469 0.666 1.00 0.00 H new ATOM 0 HG3 LYS A 46 9.521 -6.303 2.042 1.00 0.00 H new ATOM 0 HD2 LYS A 46 10.074 -8.567 2.073 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.557 -9.063 1.350 1.00 0.00 H new ATOM 0 HE2 LYS A 46 10.499 -9.315 -0.199 1.00 0.00 H new ATOM 0 HE3 LYS A 46 9.247 -8.267 -0.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 11.555 -7.417 -1.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 10.513 -6.344 -0.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 11.648 -7.248 0.592 1.00 0.00 H new ATOM 735 N VAL A 47 5.579 -6.690 4.813 1.00 0.00 N ATOM 736 CA VAL A 47 4.222 -6.626 5.342 1.00 0.00 C ATOM 737 C VAL A 47 4.006 -5.352 6.151 1.00 0.00 C ATOM 738 O VAL A 47 3.000 -4.664 5.987 1.00 0.00 O ATOM 739 CB VAL A 47 3.908 -7.845 6.229 1.00 0.00 C ATOM 740 CG1 VAL A 47 2.503 -7.740 6.804 1.00 0.00 C ATOM 741 CG2 VAL A 47 4.075 -9.135 5.441 1.00 0.00 C ATOM 0 H VAL A 47 6.093 -7.532 5.072 1.00 0.00 H new ATOM 0 HA VAL A 47 3.548 -6.626 4.485 1.00 0.00 H new ATOM 0 HB VAL A 47 4.614 -7.859 7.059 1.00 0.00 H new ATOM 0 HG11 VAL A 47 2.299 -8.610 7.428 1.00 0.00 H new ATOM 0 HG12 VAL A 47 2.423 -6.835 7.406 1.00 0.00 H new ATOM 0 HG13 VAL A 47 1.779 -7.699 5.990 1.00 0.00 H new ATOM 0 HG21 VAL A 47 3.849 -9.986 6.084 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.394 -9.132 4.590 1.00 0.00 H new ATOM 0 HG23 VAL A 47 5.102 -9.213 5.084 1.00 0.00 H new ATOM 751 N GLU A 48 4.960 -5.045 7.025 1.00 0.00 N ATOM 752 CA GLU A 48 4.873 -3.853 7.861 1.00 0.00 C ATOM 753 C GLU A 48 4.697 -2.601 7.006 1.00 0.00 C ATOM 754 O GLU A 48 3.797 -1.795 7.245 1.00 0.00 O ATOM 755 CB GLU A 48 6.126 -3.720 8.729 1.00 0.00 C ATOM 756 CG GLU A 48 6.034 -4.466 10.049 1.00 0.00 C ATOM 757 CD GLU A 48 5.202 -3.728 11.080 1.00 0.00 C ATOM 758 OE1 GLU A 48 3.998 -3.514 10.826 1.00 0.00 O ATOM 759 OE2 GLU A 48 5.754 -3.364 12.139 1.00 0.00 O ATOM 0 H GLU A 48 5.800 -5.604 7.172 1.00 0.00 H new ATOM 0 HA GLU A 48 4.001 -3.956 8.507 1.00 0.00 H new ATOM 0 HB2 GLU A 48 6.985 -4.091 8.171 1.00 0.00 H new ATOM 0 HB3 GLU A 48 6.308 -2.664 8.930 1.00 0.00 H new ATOM 0 HG2 GLU A 48 5.601 -5.451 9.876 1.00 0.00 H new ATOM 0 HG3 GLU A 48 7.038 -4.624 10.443 1.00 0.00 H new ATOM 766 N ILE A 49 5.564 -2.445 6.011 1.00 0.00 N ATOM 767 CA ILE A 49 5.504 -1.292 5.121 1.00 0.00 C ATOM 768 C ILE A 49 4.143 -1.192 4.441 1.00 0.00 C ATOM 769 O ILE A 49 3.519 -0.132 4.432 1.00 0.00 O ATOM 770 CB ILE A 49 6.601 -1.357 4.041 1.00 0.00 C ATOM 771 CG1 ILE A 49 7.984 -1.424 4.692 1.00 0.00 C ATOM 772 CG2 ILE A 49 6.503 -0.155 3.114 1.00 0.00 C ATOM 773 CD1 ILE A 49 9.065 -1.928 3.762 1.00 0.00 C ATOM 0 H ILE A 49 6.316 -3.102 5.801 1.00 0.00 H new ATOM 0 HA ILE A 49 5.665 -0.408 5.739 1.00 0.00 H new ATOM 0 HB ILE A 49 6.455 -2.260 3.449 1.00 0.00 H new ATOM 0 HG12 ILE A 49 8.257 -0.431 5.049 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.935 -2.075 5.565 1.00 0.00 H new ATOM 0 HG21 ILE A 49 7.284 -0.215 2.356 1.00 0.00 H new ATOM 0 HG22 ILE A 49 5.527 -0.148 2.629 1.00 0.00 H new ATOM 0 HG23 ILE A 49 6.627 0.761 3.692 1.00 0.00 H new ATOM 0 HD11 ILE A 49 10.018 -1.949 4.290 1.00 0.00 H new ATOM 0 HD12 ILE A 49 8.815 -2.934 3.424 1.00 0.00 H new ATOM 0 HD13 ILE A 49 9.142 -1.265 2.900 1.00 0.00 H new ATOM 785 N ASN A 50 3.687 -2.305 3.875 1.00 0.00 N ATOM 786 CA ASN A 50 2.398 -2.343 3.194 1.00 0.00 C ATOM 787 C ASN A 50 1.263 -2.010 4.158 1.00 0.00 C ATOM 788 O ASN A 50 0.350 -1.256 3.821 1.00 0.00 O ATOM 789 CB ASN A 50 2.166 -3.722 2.574 1.00 0.00 C ATOM 790 CG ASN A 50 1.614 -3.637 1.164 1.00 0.00 C ATOM 791 OD1 ASN A 50 2.168 -2.944 0.310 1.00 0.00 O ATOM 792 ND2 ASN A 50 0.518 -4.343 0.914 1.00 0.00 N ATOM 0 H ASN A 50 4.191 -3.192 3.875 1.00 0.00 H new ATOM 0 HA ASN A 50 2.411 -1.593 2.403 1.00 0.00 H new ATOM 0 HB2 ASN A 50 3.106 -4.274 2.561 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.474 -4.286 3.199 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.101 -4.325 -0.017 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.093 -4.903 1.653 1.00 0.00 H new ATOM 799 N ARG A 51 1.328 -2.576 5.359 1.00 0.00 N ATOM 800 CA ARG A 51 0.306 -2.339 6.371 1.00 0.00 C ATOM 801 C ARG A 51 0.171 -0.849 6.669 1.00 0.00 C ATOM 802 O ARG A 51 -0.899 -0.265 6.494 1.00 0.00 O ATOM 803 CB ARG A 51 0.646 -3.098 7.656 1.00 0.00 C ATOM 804 CG ARG A 51 -0.557 -3.347 8.552 1.00 0.00 C ATOM 805 CD ARG A 51 -0.434 -4.669 9.294 1.00 0.00 C ATOM 806 NE ARG A 51 0.369 -4.543 10.507 1.00 0.00 N ATOM 807 CZ ARG A 51 0.324 -5.411 11.512 1.00 0.00 C ATOM 808 NH1 ARG A 51 -0.481 -6.462 11.448 1.00 0.00 N ATOM 809 NH2 ARG A 51 1.086 -5.228 12.583 1.00 0.00 N ATOM 0 H ARG A 51 2.077 -3.202 5.655 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.646 -2.702 5.983 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.098 -4.055 7.394 1.00 0.00 H new ATOM 0 HB3 ARG A 51 1.394 -2.534 8.214 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -0.652 -2.533 9.270 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -1.466 -3.349 7.951 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -1.428 -5.033 9.554 1.00 0.00 H new ATOM 0 HD3 ARG A 51 0.016 -5.413 8.637 1.00 0.00 H new ATOM 0 HE ARG A 51 0.999 -3.745 10.587 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -1.068 -6.606 10.626 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -0.514 -7.127 12.221 1.00 0.00 H new ATOM 0 HH21 ARG A 51 1.707 -4.420 12.635 1.00 0.00 H new ATOM 0 HH22 ARG A 51 1.051 -5.895 13.354 1.00 0.00 H new ATOM 823 N LYS A 52 1.262 -0.240 7.120 1.00 0.00 N ATOM 824 CA LYS A 52 1.266 1.183 7.442 1.00 0.00 C ATOM 825 C LYS A 52 0.768 2.009 6.261 1.00 0.00 C ATOM 826 O LYS A 52 -0.149 2.819 6.400 1.00 0.00 O ATOM 827 CB LYS A 52 2.675 1.633 7.836 1.00 0.00 C ATOM 828 CG LYS A 52 3.013 1.369 9.293 1.00 0.00 C ATOM 829 CD LYS A 52 4.290 2.081 9.707 1.00 0.00 C ATOM 830 CE LYS A 52 4.025 3.532 10.077 1.00 0.00 C ATOM 831 NZ LYS A 52 3.565 3.669 11.487 1.00 0.00 N ATOM 0 H LYS A 52 2.155 -0.709 7.271 1.00 0.00 H new ATOM 0 HA LYS A 52 0.592 1.342 8.284 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.401 1.120 7.205 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.776 2.700 7.636 1.00 0.00 H new ATOM 0 HG2 LYS A 52 2.189 1.701 9.925 1.00 0.00 H new ATOM 0 HG3 LYS A 52 3.125 0.297 9.453 1.00 0.00 H new ATOM 0 HD2 LYS A 52 4.737 1.564 10.556 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.012 2.039 8.892 1.00 0.00 H new ATOM 0 HE2 LYS A 52 4.934 4.116 9.933 1.00 0.00 H new ATOM 0 HE3 LYS A 52 3.271 3.946 9.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 3.395 4.673 11.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.684 3.133 11.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 4.295 3.297 12.128 1.00 0.00 H new ATOM 845 N ARG A 53 1.378 1.799 5.099 1.00 0.00 N ATOM 846 CA ARG A 53 0.996 2.525 3.893 1.00 0.00 C ATOM 847 C ARG A 53 -0.502 2.397 3.633 1.00 0.00 C ATOM 848 O ARG A 53 -1.165 3.368 3.266 1.00 0.00 O ATOM 849 CB ARG A 53 1.780 2.003 2.688 1.00 0.00 C ATOM 850 CG ARG A 53 3.034 2.807 2.383 1.00 0.00 C ATOM 851 CD ARG A 53 4.122 2.556 3.415 1.00 0.00 C ATOM 852 NE ARG A 53 5.201 3.536 3.323 1.00 0.00 N ATOM 853 CZ ARG A 53 5.104 4.781 3.775 1.00 0.00 C ATOM 854 NH1 ARG A 53 3.982 5.196 4.348 1.00 0.00 N ATOM 855 NH2 ARG A 53 6.129 5.614 3.654 1.00 0.00 N ATOM 0 H ARG A 53 2.139 1.132 4.967 1.00 0.00 H new ATOM 0 HA ARG A 53 1.233 3.578 4.043 1.00 0.00 H new ATOM 0 HB2 ARG A 53 2.059 0.965 2.869 1.00 0.00 H new ATOM 0 HB3 ARG A 53 1.131 2.011 1.812 1.00 0.00 H new ATOM 0 HG2 ARG A 53 3.404 2.544 1.392 1.00 0.00 H new ATOM 0 HG3 ARG A 53 2.790 3.869 2.361 1.00 0.00 H new ATOM 0 HD2 ARG A 53 3.688 2.588 4.414 1.00 0.00 H new ATOM 0 HD3 ARG A 53 4.529 1.555 3.276 1.00 0.00 H new ATOM 0 HE ARG A 53 6.077 3.248 2.888 1.00 0.00 H new ATOM 0 HH11 ARG A 53 3.191 4.558 4.442 1.00 0.00 H new ATOM 0 HH12 ARG A 53 3.910 6.153 4.694 1.00 0.00 H new ATOM 0 HH21 ARG A 53 6.993 5.299 3.213 1.00 0.00 H new ATOM 0 HH22 ARG A 53 6.053 6.570 4.002 1.00 0.00 H new ATOM 869 N LEU A 54 -1.030 1.193 3.825 1.00 0.00 N ATOM 870 CA LEU A 54 -2.450 0.936 3.611 1.00 0.00 C ATOM 871 C LEU A 54 -3.303 1.774 4.558 1.00 0.00 C ATOM 872 O LEU A 54 -4.196 2.501 4.125 1.00 0.00 O ATOM 873 CB LEU A 54 -2.756 -0.549 3.810 1.00 0.00 C ATOM 874 CG LEU A 54 -2.453 -1.462 2.621 1.00 0.00 C ATOM 875 CD1 LEU A 54 -2.573 -2.923 3.026 1.00 0.00 C ATOM 876 CD2 LEU A 54 -3.385 -1.150 1.459 1.00 0.00 C ATOM 0 H LEU A 54 -0.496 0.379 4.129 1.00 0.00 H new ATOM 0 HA LEU A 54 -2.694 1.216 2.586 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -2.188 -0.905 4.670 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -3.812 -0.651 4.061 1.00 0.00 H new ATOM 0 HG LEU A 54 -1.428 -1.279 2.298 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -2.354 -3.558 2.167 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -1.865 -3.138 3.826 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -3.586 -3.122 3.375 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -3.156 -1.809 0.622 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -4.418 -1.305 1.770 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -3.250 -0.113 1.152 1.00 0.00 H new ATOM 888 N GLU A 55 -3.019 1.668 5.853 1.00 0.00 N ATOM 889 CA GLU A 55 -3.761 2.418 6.860 1.00 0.00 C ATOM 890 C GLU A 55 -3.797 3.904 6.516 1.00 0.00 C ATOM 891 O GLU A 55 -4.859 4.526 6.512 1.00 0.00 O ATOM 892 CB GLU A 55 -3.132 2.218 8.241 1.00 0.00 C ATOM 893 CG GLU A 55 -3.604 0.958 8.948 1.00 0.00 C ATOM 894 CD GLU A 55 -2.934 -0.294 8.416 1.00 0.00 C ATOM 895 OE1 GLU A 55 -1.828 -0.624 8.894 1.00 0.00 O ATOM 896 OE2 GLU A 55 -3.515 -0.944 7.523 1.00 0.00 O ATOM 0 H GLU A 55 -2.282 1.071 6.229 1.00 0.00 H new ATOM 0 HA GLU A 55 -4.784 2.042 6.876 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -2.048 2.181 8.135 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -3.362 3.082 8.864 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -3.403 1.048 10.016 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -4.684 0.864 8.834 1.00 0.00 H new ATOM 903 N VAL A 56 -2.627 4.467 6.227 1.00 0.00 N ATOM 904 CA VAL A 56 -2.524 5.879 5.881 1.00 0.00 C ATOM 905 C VAL A 56 -3.187 6.166 4.538 1.00 0.00 C ATOM 906 O VAL A 56 -3.666 7.273 4.295 1.00 0.00 O ATOM 907 CB VAL A 56 -1.054 6.337 5.823 1.00 0.00 C ATOM 908 CG1 VAL A 56 -0.968 7.815 5.478 1.00 0.00 C ATOM 909 CG2 VAL A 56 -0.355 6.047 7.143 1.00 0.00 C ATOM 0 H VAL A 56 -1.738 3.966 6.226 1.00 0.00 H new ATOM 0 HA VAL A 56 -3.040 6.435 6.664 1.00 0.00 H new ATOM 0 HB VAL A 56 -0.547 5.776 5.038 1.00 0.00 H new ATOM 0 HG11 VAL A 56 0.078 8.120 5.442 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.431 7.989 4.507 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -1.489 8.397 6.238 1.00 0.00 H new ATOM 0 HG21 VAL A 56 0.682 6.376 7.085 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -0.861 6.581 7.948 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -0.385 4.976 7.343 1.00 0.00 H new ATOM 919 N ASP A 57 -3.210 5.161 3.670 1.00 0.00 N ATOM 920 CA ASP A 57 -3.816 5.303 2.351 1.00 0.00 C ATOM 921 C ASP A 57 -5.337 5.331 2.452 1.00 0.00 C ATOM 922 O ASP A 57 -6.012 5.970 1.643 1.00 0.00 O ATOM 923 CB ASP A 57 -3.373 4.160 1.436 1.00 0.00 C ATOM 924 CG ASP A 57 -2.045 4.439 0.761 1.00 0.00 C ATOM 925 OD1 ASP A 57 -1.384 5.429 1.138 1.00 0.00 O ATOM 926 OD2 ASP A 57 -1.666 3.666 -0.143 1.00 0.00 O ATOM 0 H ASP A 57 -2.816 4.239 3.856 1.00 0.00 H new ATOM 0 HA ASP A 57 -3.481 6.249 1.925 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.295 3.242 2.018 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.135 3.991 0.675 1.00 0.00 H new ATOM 931 N TYR A 58 -5.872 4.634 3.448 1.00 0.00 N ATOM 932 CA TYR A 58 -7.314 4.576 3.653 1.00 0.00 C ATOM 933 C TYR A 58 -7.761 5.614 4.678 1.00 0.00 C ATOM 934 O TYR A 58 -8.794 5.457 5.327 1.00 0.00 O ATOM 935 CB TYR A 58 -7.729 3.177 4.112 1.00 0.00 C ATOM 936 CG TYR A 58 -7.619 2.127 3.030 1.00 0.00 C ATOM 937 CD1 TYR A 58 -8.467 2.145 1.929 1.00 0.00 C ATOM 938 CD2 TYR A 58 -6.669 1.116 3.109 1.00 0.00 C ATOM 939 CE1 TYR A 58 -8.371 1.187 0.938 1.00 0.00 C ATOM 940 CE2 TYR A 58 -6.565 0.155 2.122 1.00 0.00 C ATOM 941 CZ TYR A 58 -7.418 0.194 1.039 1.00 0.00 C ATOM 942 OH TYR A 58 -7.319 -0.762 0.055 1.00 0.00 O ATOM 0 H TYR A 58 -5.328 4.101 4.127 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.800 4.798 2.703 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -7.107 2.882 4.957 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.758 3.212 4.470 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -9.214 2.921 1.847 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -6.000 1.081 3.957 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -9.038 1.215 0.089 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -5.820 -0.623 2.198 1.00 0.00 H new ATOM 0 HH TYR A 58 -6.598 -1.387 0.277 1.00 0.00 H new ATOM 952 N GLY A 59 -6.974 6.676 4.816 1.00 0.00 N ATOM 953 CA GLY A 59 -7.305 7.726 5.763 1.00 0.00 C ATOM 954 C GLY A 59 -7.570 7.188 7.155 1.00 0.00 C ATOM 955 O GLY A 59 -8.323 7.784 7.926 1.00 0.00 O ATOM 0 H GLY A 59 -6.114 6.829 4.290 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -6.487 8.445 5.804 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -8.185 8.264 5.411 1.00 0.00 H new ATOM 959 N LEU A 60 -6.950 6.058 7.479 1.00 0.00 N ATOM 960 CA LEU A 60 -7.124 5.439 8.788 1.00 0.00 C ATOM 961 C LEU A 60 -6.001 5.845 9.737 1.00 0.00 C ATOM 962 O LEU A 60 -6.213 5.987 10.941 1.00 0.00 O ATOM 963 CB LEU A 60 -7.166 3.916 8.652 1.00 0.00 C ATOM 964 CG LEU A 60 -8.273 3.352 7.761 1.00 0.00 C ATOM 965 CD1 LEU A 60 -8.146 1.841 7.643 1.00 0.00 C ATOM 966 CD2 LEU A 60 -9.642 3.732 8.306 1.00 0.00 C ATOM 0 H LEU A 60 -6.323 5.552 6.853 1.00 0.00 H new ATOM 0 HA LEU A 60 -8.069 5.787 9.204 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -6.206 3.580 8.261 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -7.274 3.485 9.647 1.00 0.00 H new ATOM 0 HG LEU A 60 -8.167 3.784 6.766 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -8.942 1.458 7.005 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -7.179 1.590 7.207 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -8.225 1.391 8.633 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -10.418 3.322 7.659 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -9.758 3.329 9.312 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -9.732 4.818 8.338 1.00 0.00 H new ATOM 978 N SER A 61 -4.807 6.034 9.185 1.00 0.00 N ATOM 979 CA SER A 61 -3.649 6.423 9.982 1.00 0.00 C ATOM 980 C SER A 61 -3.071 7.747 9.490 1.00 0.00 C ATOM 981 O SER A 61 -2.931 8.698 10.257 1.00 0.00 O ATOM 982 CB SER A 61 -2.576 5.334 9.927 1.00 0.00 C ATOM 983 OG SER A 61 -1.425 5.715 10.660 1.00 0.00 O ATOM 0 H SER A 61 -4.616 5.924 8.189 1.00 0.00 H new ATOM 0 HA SER A 61 -3.976 6.550 11.014 1.00 0.00 H new ATOM 0 HB2 SER A 61 -2.976 4.404 10.330 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.303 5.140 8.890 1.00 0.00 H new ATOM 0 HG SER A 61 -0.755 5.002 10.611 1.00 0.00 H new