USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 353 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 19 SER OG : rot 29:sc= 0.0699 USER MOD Single : A 24 LYS NZ :NH3+ 128:sc= 1.08 (180deg=-0.589) USER MOD Single : A 28 ASN : amide:sc= -1.49 K(o=-1.5,f=-0.54) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 145:sc= -6.74! (180deg=-8.19!) USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc= -0.0537 K(o=-0.054,f=-1.9!) USER MOD Single : A 46 ASN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 48 LYS NZ :NH3+ 167:sc= -0.019 (180deg=-0.286) USER MOD Single : A 49 THR OG1 : rot 180:sc= -1 USER MOD Single : A 54 LYS NZ :NH3+ 153:sc= -0.221 (180deg=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 273 N SER A 19 5.747 3.466 -4.682 1.00 0.49 N ATOM 274 CA SER A 19 4.722 2.458 -5.083 1.00 0.33 C ATOM 275 C SER A 19 3.962 1.973 -3.845 1.00 0.29 C ATOM 276 O SER A 19 2.763 1.775 -3.879 1.00 0.28 O ATOM 277 CB SER A 19 5.423 1.267 -5.743 1.00 0.41 C ATOM 278 OG SER A 19 6.062 1.700 -6.937 1.00 0.80 O ATOM 0 HA SER A 19 4.020 2.912 -5.783 1.00 0.33 H new ATOM 0 HB2 SER A 19 6.156 0.838 -5.060 1.00 0.41 H new ATOM 0 HB3 SER A 19 4.699 0.483 -5.968 1.00 0.41 H new ATOM 0 HG SER A 19 6.313 2.643 -6.850 1.00 0.80 H new ATOM 284 N LEU A 20 4.650 1.775 -2.757 1.00 0.31 N ATOM 285 CA LEU A 20 3.973 1.298 -1.517 1.00 0.32 C ATOM 286 C LEU A 20 2.917 2.329 -1.081 1.00 0.25 C ATOM 287 O LEU A 20 1.772 1.999 -0.853 1.00 0.23 O ATOM 288 CB LEU A 20 5.036 1.126 -0.418 1.00 0.41 C ATOM 289 CG LEU A 20 4.625 0.027 0.571 1.00 0.45 C ATOM 290 CD1 LEU A 20 5.695 -0.099 1.659 1.00 0.99 C ATOM 291 CD2 LEU A 20 3.275 0.382 1.210 1.00 1.09 C ATOM 0 H LEU A 20 5.656 1.923 -2.671 1.00 0.31 H new ATOM 0 HA LEU A 20 3.475 0.345 -1.697 1.00 0.32 H new ATOM 0 HB2 LEU A 20 5.995 0.874 -0.870 1.00 0.41 H new ATOM 0 HB3 LEU A 20 5.171 2.068 0.114 1.00 0.41 H new ATOM 0 HG LEU A 20 4.529 -0.921 0.042 1.00 0.45 H new ATOM 0 HD11 LEU A 20 5.407 -0.879 2.364 1.00 0.99 H new ATOM 0 HD12 LEU A 20 6.650 -0.358 1.202 1.00 0.99 H new ATOM 0 HD13 LEU A 20 5.791 0.850 2.187 1.00 0.99 H new ATOM 0 HD21 LEU A 20 2.987 -0.401 1.911 1.00 1.09 H new ATOM 0 HD22 LEU A 20 3.362 1.330 1.740 1.00 1.09 H new ATOM 0 HD23 LEU A 20 2.516 0.469 0.432 1.00 1.09 H new ATOM 303 N ALA A 21 3.301 3.576 -0.966 1.00 0.24 N ATOM 304 CA ALA A 21 2.329 4.625 -0.545 1.00 0.22 C ATOM 305 C ALA A 21 1.234 4.773 -1.606 1.00 0.18 C ATOM 306 O ALA A 21 0.069 4.928 -1.294 1.00 0.19 O ATOM 307 CB ALA A 21 3.062 5.963 -0.377 1.00 0.27 C ATOM 0 H ALA A 21 4.247 3.911 -1.146 1.00 0.24 H new ATOM 0 HA ALA A 21 1.875 4.335 0.403 1.00 0.22 H new ATOM 0 HB1 ALA A 21 2.352 6.731 -0.069 1.00 0.27 H new ATOM 0 HB2 ALA A 21 3.837 5.860 0.382 1.00 0.27 H new ATOM 0 HB3 ALA A 21 3.518 6.250 -1.325 1.00 0.27 H new ATOM 313 N GLU A 22 1.601 4.732 -2.855 1.00 0.18 N ATOM 314 CA GLU A 22 0.593 4.873 -3.942 1.00 0.19 C ATOM 315 C GLU A 22 -0.442 3.752 -3.843 1.00 0.18 C ATOM 316 O GLU A 22 -1.620 3.964 -4.054 1.00 0.21 O ATOM 317 CB GLU A 22 1.293 4.796 -5.298 1.00 0.24 C ATOM 318 CG GLU A 22 0.289 5.080 -6.415 1.00 0.50 C ATOM 319 CD GLU A 22 1.014 5.059 -7.763 1.00 0.68 C ATOM 320 OE1 GLU A 22 2.214 4.845 -7.762 1.00 1.27 O ATOM 321 OE2 GLU A 22 0.356 5.256 -8.771 1.00 1.15 O ATOM 0 H GLU A 22 2.562 4.606 -3.172 1.00 0.18 H new ATOM 0 HA GLU A 22 0.091 5.835 -3.840 1.00 0.19 H new ATOM 0 HB2 GLU A 22 2.109 5.517 -5.338 1.00 0.24 H new ATOM 0 HB3 GLU A 22 1.734 3.808 -5.435 1.00 0.24 H new ATOM 0 HG2 GLU A 22 -0.505 4.334 -6.404 1.00 0.50 H new ATOM 0 HG3 GLU A 22 -0.183 6.050 -6.258 1.00 0.50 H new ATOM 328 N ALA A 23 -0.014 2.557 -3.538 1.00 0.18 N ATOM 329 CA ALA A 23 -0.982 1.430 -3.447 1.00 0.19 C ATOM 330 C ALA A 23 -2.036 1.755 -2.391 1.00 0.15 C ATOM 331 O ALA A 23 -3.214 1.534 -2.592 1.00 0.16 O ATOM 332 CB ALA A 23 -0.248 0.146 -3.057 1.00 0.23 C ATOM 0 H ALA A 23 0.959 2.314 -3.349 1.00 0.18 H new ATOM 0 HA ALA A 23 -1.463 1.287 -4.415 1.00 0.19 H new ATOM 0 HB1 ALA A 23 -0.961 -0.675 -2.992 1.00 0.23 H new ATOM 0 HB2 ALA A 23 0.505 -0.086 -3.810 1.00 0.23 H new ATOM 0 HB3 ALA A 23 0.237 0.283 -2.090 1.00 0.23 H new ATOM 338 N LYS A 24 -1.635 2.294 -1.273 1.00 0.15 N ATOM 339 CA LYS A 24 -2.637 2.640 -0.233 1.00 0.18 C ATOM 340 C LYS A 24 -3.507 3.782 -0.760 1.00 0.19 C ATOM 341 O LYS A 24 -4.705 3.806 -0.567 1.00 0.26 O ATOM 342 CB LYS A 24 -1.937 3.074 1.058 1.00 0.22 C ATOM 343 CG LYS A 24 -1.259 1.862 1.701 1.00 0.21 C ATOM 344 CD LYS A 24 -0.560 2.286 2.995 1.00 0.27 C ATOM 345 CE LYS A 24 0.115 1.069 3.632 1.00 0.53 C ATOM 346 NZ LYS A 24 0.967 1.511 4.772 1.00 1.23 N ATOM 0 H LYS A 24 -0.666 2.507 -1.038 1.00 0.15 H new ATOM 0 HA LYS A 24 -3.253 1.768 -0.012 1.00 0.18 H new ATOM 0 HB2 LYS A 24 -1.198 3.846 0.842 1.00 0.22 H new ATOM 0 HB3 LYS A 24 -2.660 3.509 1.748 1.00 0.22 H new ATOM 0 HG2 LYS A 24 -1.998 1.090 1.912 1.00 0.21 H new ATOM 0 HG3 LYS A 24 -0.535 1.430 1.010 1.00 0.21 H new ATOM 0 HD2 LYS A 24 0.181 3.058 2.785 1.00 0.27 H new ATOM 0 HD3 LYS A 24 -1.283 2.718 3.687 1.00 0.27 H new ATOM 0 HE2 LYS A 24 -0.639 0.363 3.980 1.00 0.53 H new ATOM 0 HE3 LYS A 24 0.722 0.548 2.892 1.00 0.53 H new ATOM 0 HZ1 LYS A 24 0.726 0.960 5.620 1.00 1.23 H new ATOM 0 HZ2 LYS A 24 1.969 1.361 4.535 1.00 1.23 H new ATOM 0 HZ3 LYS A 24 0.802 2.521 4.957 1.00 1.23 H new ATOM 360 N VAL A 25 -2.906 4.728 -1.434 1.00 0.19 N ATOM 361 CA VAL A 25 -3.692 5.867 -1.984 1.00 0.23 C ATOM 362 C VAL A 25 -4.684 5.336 -3.023 1.00 0.24 C ATOM 363 O VAL A 25 -5.855 5.658 -3.000 1.00 0.27 O ATOM 364 CB VAL A 25 -2.742 6.872 -2.642 1.00 0.27 C ATOM 365 CG1 VAL A 25 -3.547 7.929 -3.402 1.00 0.34 C ATOM 366 CG2 VAL A 25 -1.893 7.549 -1.562 1.00 0.29 C ATOM 0 H VAL A 25 -1.905 4.759 -1.626 1.00 0.19 H new ATOM 0 HA VAL A 25 -4.236 6.362 -1.180 1.00 0.23 H new ATOM 0 HB VAL A 25 -2.092 6.349 -3.343 1.00 0.27 H new ATOM 0 HG11 VAL A 25 -2.865 8.641 -3.867 1.00 0.34 H new ATOM 0 HG12 VAL A 25 -4.147 7.445 -4.172 1.00 0.34 H new ATOM 0 HG13 VAL A 25 -4.203 8.455 -2.708 1.00 0.34 H new ATOM 0 HG21 VAL A 25 -1.216 8.265 -2.027 1.00 0.29 H new ATOM 0 HG22 VAL A 25 -2.545 8.069 -0.860 1.00 0.29 H new ATOM 0 HG23 VAL A 25 -1.314 6.795 -1.029 1.00 0.29 H new ATOM 376 N LEU A 26 -4.221 4.523 -3.937 1.00 0.22 N ATOM 377 CA LEU A 26 -5.138 3.972 -4.974 1.00 0.25 C ATOM 378 C LEU A 26 -6.193 3.092 -4.297 1.00 0.23 C ATOM 379 O LEU A 26 -7.356 3.116 -4.651 1.00 0.28 O ATOM 380 CB LEU A 26 -4.332 3.128 -5.973 1.00 0.26 C ATOM 381 CG LEU A 26 -3.428 4.029 -6.830 1.00 0.31 C ATOM 382 CD1 LEU A 26 -2.514 3.144 -7.685 1.00 0.73 C ATOM 383 CD2 LEU A 26 -4.277 4.937 -7.745 1.00 0.78 C ATOM 0 H LEU A 26 -3.250 4.219 -4.009 1.00 0.22 H new ATOM 0 HA LEU A 26 -5.627 4.790 -5.503 1.00 0.25 H new ATOM 0 HB2 LEU A 26 -3.725 2.399 -5.436 1.00 0.26 H new ATOM 0 HB3 LEU A 26 -5.011 2.567 -6.615 1.00 0.26 H new ATOM 0 HG LEU A 26 -2.830 4.664 -6.176 1.00 0.31 H new ATOM 0 HD11 LEU A 26 -1.868 3.773 -8.297 1.00 0.73 H new ATOM 0 HD12 LEU A 26 -1.902 2.519 -7.035 1.00 0.73 H new ATOM 0 HD13 LEU A 26 -3.122 2.510 -8.331 1.00 0.73 H new ATOM 0 HD21 LEU A 26 -3.619 5.567 -8.344 1.00 0.78 H new ATOM 0 HD22 LEU A 26 -4.888 4.320 -8.404 1.00 0.78 H new ATOM 0 HD23 LEU A 26 -4.925 5.566 -7.134 1.00 0.78 H new ATOM 395 N ALA A 27 -5.799 2.321 -3.320 1.00 0.18 N ATOM 396 CA ALA A 27 -6.779 1.448 -2.611 1.00 0.18 C ATOM 397 C ALA A 27 -7.720 2.313 -1.769 1.00 0.16 C ATOM 398 O ALA A 27 -8.883 2.008 -1.606 1.00 0.19 O ATOM 399 CB ALA A 27 -6.033 0.471 -1.700 1.00 0.20 C ATOM 0 H ALA A 27 -4.839 2.258 -2.981 1.00 0.18 H new ATOM 0 HA ALA A 27 -7.359 0.888 -3.345 1.00 0.18 H new ATOM 0 HB1 ALA A 27 -6.751 -0.165 -1.183 1.00 0.20 H new ATOM 0 HB2 ALA A 27 -5.365 -0.148 -2.299 1.00 0.20 H new ATOM 0 HB3 ALA A 27 -5.450 1.029 -0.967 1.00 0.20 H new ATOM 405 N ASN A 28 -7.216 3.387 -1.224 1.00 0.15 N ATOM 406 CA ASN A 28 -8.068 4.273 -0.379 1.00 0.14 C ATOM 407 C ASN A 28 -9.243 4.809 -1.199 1.00 0.15 C ATOM 408 O ASN A 28 -10.383 4.741 -0.783 1.00 0.18 O ATOM 409 CB ASN A 28 -7.221 5.448 0.117 1.00 0.15 C ATOM 410 CG ASN A 28 -8.076 6.369 0.987 1.00 0.17 C ATOM 411 OD1 ASN A 28 -8.714 7.275 0.486 1.00 0.22 O ATOM 412 ND2 ASN A 28 -8.105 6.187 2.277 1.00 0.22 N ATOM 0 H ASN A 28 -6.248 3.690 -1.328 1.00 0.15 H new ATOM 0 HA ASN A 28 -8.455 3.704 0.466 1.00 0.14 H new ATOM 0 HB2 ASN A 28 -6.370 5.079 0.689 1.00 0.15 H new ATOM 0 HB3 ASN A 28 -6.819 6.003 -0.731 1.00 0.15 H new ATOM 0 HD21 ASN A 28 -8.663 6.805 2.867 1.00 0.22 H new ATOM 0 HD22 ASN A 28 -7.570 5.427 2.697 1.00 0.22 H new ATOM 419 N ARG A 29 -8.979 5.344 -2.357 1.00 0.18 N ATOM 420 CA ARG A 29 -10.085 5.883 -3.198 1.00 0.22 C ATOM 421 C ARG A 29 -10.938 4.734 -3.740 1.00 0.19 C ATOM 422 O ARG A 29 -12.082 4.913 -4.102 1.00 0.21 O ATOM 423 CB ARG A 29 -9.499 6.687 -4.357 1.00 0.31 C ATOM 424 CG ARG A 29 -8.565 5.803 -5.189 1.00 1.18 C ATOM 425 CD ARG A 29 -7.982 6.626 -6.339 1.00 1.46 C ATOM 426 NE ARG A 29 -7.344 7.858 -5.792 1.00 2.22 N ATOM 427 CZ ARG A 29 -6.555 8.577 -6.543 1.00 2.79 C ATOM 428 NH1 ARG A 29 -6.319 8.216 -7.775 1.00 2.95 N ATOM 429 NH2 ARG A 29 -6.004 9.658 -6.063 1.00 3.73 N ATOM 0 H ARG A 29 -8.046 5.432 -2.759 1.00 0.18 H new ATOM 0 HA ARG A 29 -10.715 6.533 -2.590 1.00 0.22 H new ATOM 0 HB2 ARG A 29 -10.302 7.074 -4.985 1.00 0.31 H new ATOM 0 HB3 ARG A 29 -8.952 7.548 -3.973 1.00 0.31 H new ATOM 0 HG2 ARG A 29 -7.763 5.412 -4.563 1.00 1.18 H new ATOM 0 HG3 ARG A 29 -9.111 4.945 -5.581 1.00 1.18 H new ATOM 0 HD2 ARG A 29 -7.248 6.036 -6.888 1.00 1.46 H new ATOM 0 HD3 ARG A 29 -8.768 6.893 -7.045 1.00 1.46 H new ATOM 0 HE ARG A 29 -7.525 8.139 -4.828 1.00 2.22 H new ATOM 0 HH11 ARG A 29 -6.751 7.372 -8.151 1.00 2.95 H new ATOM 0 HH12 ARG A 29 -5.702 8.778 -8.362 1.00 2.95 H new ATOM 0 HH21 ARG A 29 -6.190 9.941 -5.101 1.00 3.73 H new ATOM 0 HH22 ARG A 29 -5.387 10.220 -6.650 1.00 3.73 H new ATOM 443 N GLU A 30 -10.388 3.560 -3.812 1.00 0.21 N ATOM 444 CA GLU A 30 -11.172 2.410 -4.341 1.00 0.28 C ATOM 445 C GLU A 30 -12.411 2.188 -3.469 1.00 0.27 C ATOM 446 O GLU A 30 -13.489 1.920 -3.963 1.00 0.33 O ATOM 447 CB GLU A 30 -10.296 1.156 -4.334 1.00 0.37 C ATOM 448 CG GLU A 30 -11.037 0.015 -5.028 1.00 0.60 C ATOM 449 CD GLU A 30 -10.160 -1.238 -5.033 1.00 0.64 C ATOM 450 OE1 GLU A 30 -8.996 -1.124 -4.688 1.00 1.39 O ATOM 451 OE2 GLU A 30 -10.665 -2.290 -5.390 1.00 1.33 O ATOM 0 H GLU A 30 -9.432 3.344 -3.529 1.00 0.21 H new ATOM 0 HA GLU A 30 -11.491 2.621 -5.362 1.00 0.28 H new ATOM 0 HB2 GLU A 30 -9.353 1.355 -4.844 1.00 0.37 H new ATOM 0 HB3 GLU A 30 -10.052 0.876 -3.309 1.00 0.37 H new ATOM 0 HG2 GLU A 30 -11.976 -0.188 -4.514 1.00 0.60 H new ATOM 0 HG3 GLU A 30 -11.288 0.299 -6.050 1.00 0.60 H new ATOM 458 N LEU A 31 -12.268 2.310 -2.182 1.00 0.23 N ATOM 459 CA LEU A 31 -13.437 2.123 -1.272 1.00 0.28 C ATOM 460 C LEU A 31 -14.389 3.292 -1.461 1.00 0.32 C ATOM 461 O LEU A 31 -15.589 3.178 -1.299 1.00 0.43 O ATOM 462 CB LEU A 31 -12.955 2.119 0.174 1.00 0.26 C ATOM 463 CG LEU A 31 -11.826 1.113 0.324 1.00 0.25 C ATOM 464 CD1 LEU A 31 -11.335 1.113 1.775 1.00 0.27 C ATOM 465 CD2 LEU A 31 -12.329 -0.291 -0.052 1.00 0.33 C ATOM 0 H LEU A 31 -11.389 2.532 -1.715 1.00 0.23 H new ATOM 0 HA LEU A 31 -13.936 1.181 -1.499 1.00 0.28 H new ATOM 0 HB2 LEU A 31 -12.611 3.114 0.458 1.00 0.26 H new ATOM 0 HB3 LEU A 31 -13.777 1.863 0.843 1.00 0.26 H new ATOM 0 HG LEU A 31 -11.005 1.388 -0.338 1.00 0.25 H new ATOM 0 HD11 LEU A 31 -10.525 0.392 1.885 1.00 0.27 H new ATOM 0 HD12 LEU A 31 -10.974 2.107 2.037 1.00 0.27 H new ATOM 0 HD13 LEU A 31 -12.157 0.840 2.437 1.00 0.27 H new ATOM 0 HD21 LEU A 31 -11.517 -1.010 0.057 1.00 0.33 H new ATOM 0 HD22 LEU A 31 -13.152 -0.571 0.606 1.00 0.33 H new ATOM 0 HD23 LEU A 31 -12.675 -0.289 -1.085 1.00 0.33 H new ATOM 477 N ASP A 32 -13.844 4.423 -1.780 1.00 0.28 N ATOM 478 CA ASP A 32 -14.672 5.635 -1.962 1.00 0.35 C ATOM 479 C ASP A 32 -15.691 5.406 -3.082 1.00 0.42 C ATOM 480 O ASP A 32 -16.831 5.813 -2.981 1.00 0.54 O ATOM 481 CB ASP A 32 -13.740 6.787 -2.322 1.00 0.38 C ATOM 482 CG ASP A 32 -14.488 8.116 -2.199 1.00 0.54 C ATOM 483 OD1 ASP A 32 -15.707 8.091 -2.224 1.00 1.12 O ATOM 484 OD2 ASP A 32 -13.828 9.136 -2.084 1.00 1.14 O ATOM 0 H ASP A 32 -12.844 4.561 -1.925 1.00 0.28 H new ATOM 0 HA ASP A 32 -15.219 5.866 -1.048 1.00 0.35 H new ATOM 0 HB2 ASP A 32 -12.872 6.785 -1.662 1.00 0.38 H new ATOM 0 HB3 ASP A 32 -13.367 6.661 -3.339 1.00 0.38 H new ATOM 489 N LYS A 33 -15.303 4.755 -4.147 1.00 0.38 N ATOM 490 CA LYS A 33 -16.278 4.510 -5.249 1.00 0.46 C ATOM 491 C LYS A 33 -17.465 3.694 -4.729 1.00 0.42 C ATOM 492 O LYS A 33 -18.604 3.973 -5.044 1.00 0.46 O ATOM 493 CB LYS A 33 -15.602 3.743 -6.387 1.00 0.58 C ATOM 494 CG LYS A 33 -14.593 4.651 -7.096 1.00 0.74 C ATOM 495 CD LYS A 33 -14.014 3.936 -8.330 1.00 1.34 C ATOM 496 CE LYS A 33 -12.886 2.989 -7.913 1.00 1.16 C ATOM 497 NZ LYS A 33 -12.283 2.373 -9.128 1.00 1.78 N ATOM 0 H LYS A 33 -14.364 4.386 -4.301 1.00 0.38 H new ATOM 0 HA LYS A 33 -16.632 5.472 -5.619 1.00 0.46 H new ATOM 0 HB2 LYS A 33 -15.097 2.860 -5.994 1.00 0.58 H new ATOM 0 HB3 LYS A 33 -16.351 3.392 -7.097 1.00 0.58 H new ATOM 0 HG2 LYS A 33 -15.077 5.580 -7.398 1.00 0.74 H new ATOM 0 HG3 LYS A 33 -13.789 4.919 -6.411 1.00 0.74 H new ATOM 0 HD2 LYS A 33 -14.800 3.376 -8.837 1.00 1.34 H new ATOM 0 HD3 LYS A 33 -13.637 4.671 -9.041 1.00 1.34 H new ATOM 0 HE2 LYS A 33 -12.126 3.535 -7.353 1.00 1.16 H new ATOM 0 HE3 LYS A 33 -13.273 2.213 -7.252 1.00 1.16 H new ATOM 0 HZ1 LYS A 33 -11.516 1.729 -8.847 1.00 1.78 H new ATOM 0 HZ2 LYS A 33 -13.011 1.839 -9.645 1.00 1.78 H new ATOM 0 HZ3 LYS A 33 -11.900 3.120 -9.742 1.00 1.78 H new ATOM 511 N TYR A 34 -17.211 2.681 -3.943 1.00 0.36 N ATOM 512 CA TYR A 34 -18.334 1.851 -3.422 1.00 0.37 C ATOM 513 C TYR A 34 -19.063 2.610 -2.310 1.00 0.33 C ATOM 514 O TYR A 34 -20.230 2.383 -2.056 1.00 0.55 O ATOM 515 CB TYR A 34 -17.794 0.522 -2.880 1.00 0.40 C ATOM 516 CG TYR A 34 -16.990 -0.187 -3.957 1.00 0.59 C ATOM 517 CD1 TYR A 34 -17.575 -0.494 -5.197 1.00 1.03 C ATOM 518 CD2 TYR A 34 -15.654 -0.535 -3.716 1.00 1.10 C ATOM 519 CE1 TYR A 34 -16.824 -1.143 -6.185 1.00 1.16 C ATOM 520 CE2 TYR A 34 -14.909 -1.186 -4.705 1.00 1.25 C ATOM 521 CZ TYR A 34 -15.492 -1.489 -5.937 1.00 0.99 C ATOM 522 OH TYR A 34 -14.752 -2.129 -6.911 1.00 1.20 O ATOM 0 H TYR A 34 -16.280 2.394 -3.641 1.00 0.36 H new ATOM 0 HA TYR A 34 -19.033 1.645 -4.233 1.00 0.37 H new ATOM 0 HB2 TYR A 34 -17.168 0.703 -2.006 1.00 0.40 H new ATOM 0 HB3 TYR A 34 -18.620 -0.111 -2.555 1.00 0.40 H new ATOM 0 HD1 TYR A 34 -18.604 -0.229 -5.388 1.00 1.03 H new ATOM 0 HD2 TYR A 34 -15.199 -0.300 -2.765 1.00 1.10 H new ATOM 0 HE1 TYR A 34 -17.274 -1.376 -7.139 1.00 1.16 H new ATOM 0 HE2 TYR A 34 -13.880 -1.455 -4.515 1.00 1.25 H new ATOM 0 HH TYR A 34 -13.846 -2.296 -6.577 1.00 1.20 H new ATOM 532 N GLY A 35 -18.392 3.514 -1.647 1.00 0.24 N ATOM 533 CA GLY A 35 -19.055 4.293 -0.558 1.00 0.31 C ATOM 534 C GLY A 35 -18.896 3.570 0.783 1.00 0.31 C ATOM 535 O GLY A 35 -19.715 3.709 1.670 1.00 0.36 O ATOM 0 H GLY A 35 -17.413 3.748 -1.812 1.00 0.24 H new ATOM 0 HA2 GLY A 35 -18.618 5.290 -0.496 1.00 0.31 H new ATOM 0 HA3 GLY A 35 -20.113 4.423 -0.786 1.00 0.31 H new ATOM 539 N VAL A 36 -17.850 2.806 0.948 1.00 0.33 N ATOM 540 CA VAL A 36 -17.654 2.092 2.241 1.00 0.38 C ATOM 541 C VAL A 36 -17.447 3.130 3.354 1.00 0.42 C ATOM 542 O VAL A 36 -17.125 4.272 3.094 1.00 0.45 O ATOM 543 CB VAL A 36 -16.428 1.169 2.153 1.00 0.41 C ATOM 544 CG1 VAL A 36 -16.539 0.054 3.200 1.00 0.71 C ATOM 545 CG2 VAL A 36 -16.353 0.549 0.755 1.00 0.66 C ATOM 0 H VAL A 36 -17.126 2.646 0.247 1.00 0.33 H new ATOM 0 HA VAL A 36 -18.532 1.484 2.461 1.00 0.38 H new ATOM 0 HB VAL A 36 -15.527 1.752 2.343 1.00 0.41 H new ATOM 0 HG11 VAL A 36 -15.667 -0.597 3.132 1.00 0.71 H new ATOM 0 HG12 VAL A 36 -16.587 0.494 4.196 1.00 0.71 H new ATOM 0 HG13 VAL A 36 -17.442 -0.529 3.017 1.00 0.71 H new ATOM 0 HG21 VAL A 36 -15.483 -0.105 0.693 1.00 0.66 H new ATOM 0 HG22 VAL A 36 -17.257 -0.030 0.565 1.00 0.66 H new ATOM 0 HG23 VAL A 36 -16.265 1.340 0.010 1.00 0.66 H new ATOM 555 N SER A 37 -17.635 2.744 4.586 1.00 0.55 N ATOM 556 CA SER A 37 -17.457 3.712 5.708 1.00 0.64 C ATOM 557 C SER A 37 -16.021 4.248 5.716 1.00 0.50 C ATOM 558 O SER A 37 -15.117 3.641 5.177 1.00 0.93 O ATOM 559 CB SER A 37 -17.740 3.005 7.034 1.00 0.96 C ATOM 560 OG SER A 37 -17.771 3.965 8.080 1.00 1.56 O ATOM 0 H SER A 37 -17.904 1.801 4.865 1.00 0.55 H new ATOM 0 HA SER A 37 -18.148 4.544 5.576 1.00 0.64 H new ATOM 0 HB2 SER A 37 -18.692 2.476 6.982 1.00 0.96 H new ATOM 0 HB3 SER A 37 -16.971 2.258 7.233 1.00 0.96 H new ATOM 0 HG SER A 37 -17.954 3.515 8.931 1.00 1.56 H new ATOM 566 N ASP A 38 -15.810 5.388 6.322 1.00 0.43 N ATOM 567 CA ASP A 38 -14.438 5.977 6.368 1.00 0.37 C ATOM 568 C ASP A 38 -13.544 5.139 7.283 1.00 0.54 C ATOM 569 O ASP A 38 -12.335 5.256 7.266 1.00 1.41 O ATOM 570 CB ASP A 38 -14.514 7.408 6.904 1.00 0.53 C ATOM 571 CG ASP A 38 -15.074 7.393 8.328 1.00 1.52 C ATOM 572 OD1 ASP A 38 -15.705 6.411 8.684 1.00 2.16 O ATOM 573 OD2 ASP A 38 -14.864 8.364 9.036 1.00 2.35 O ATOM 0 H ASP A 38 -16.531 5.938 6.788 1.00 0.43 H new ATOM 0 HA ASP A 38 -14.018 5.985 5.362 1.00 0.37 H new ATOM 0 HB2 ASP A 38 -13.524 7.863 6.897 1.00 0.53 H new ATOM 0 HB3 ASP A 38 -15.149 8.016 6.259 1.00 0.53 H new ATOM 578 N TYR A 39 -14.131 4.293 8.081 1.00 0.42 N ATOM 579 CA TYR A 39 -13.321 3.444 9.000 1.00 0.33 C ATOM 580 C TYR A 39 -12.359 2.566 8.188 1.00 0.25 C ATOM 581 O TYR A 39 -11.192 2.452 8.505 1.00 0.26 O ATOM 582 CB TYR A 39 -14.265 2.554 9.812 1.00 0.44 C ATOM 583 CG TYR A 39 -13.461 1.580 10.632 1.00 0.57 C ATOM 584 CD1 TYR A 39 -13.046 1.917 11.925 1.00 1.19 C ATOM 585 CD2 TYR A 39 -13.127 0.333 10.093 1.00 1.35 C ATOM 586 CE1 TYR A 39 -12.298 1.006 12.680 1.00 1.30 C ATOM 587 CE2 TYR A 39 -12.380 -0.577 10.844 1.00 1.51 C ATOM 588 CZ TYR A 39 -11.964 -0.242 12.138 1.00 1.02 C ATOM 589 OH TYR A 39 -11.226 -1.141 12.881 1.00 1.27 O ATOM 0 H TYR A 39 -15.140 4.152 8.137 1.00 0.42 H new ATOM 0 HA TYR A 39 -12.741 4.079 9.669 1.00 0.33 H new ATOM 0 HB2 TYR A 39 -14.888 3.167 10.464 1.00 0.44 H new ATOM 0 HB3 TYR A 39 -14.937 2.015 9.144 1.00 0.44 H new ATOM 0 HD1 TYR A 39 -13.303 2.880 12.341 1.00 1.19 H new ATOM 0 HD2 TYR A 39 -13.447 0.074 9.095 1.00 1.35 H new ATOM 0 HE1 TYR A 39 -11.979 1.265 13.679 1.00 1.30 H new ATOM 0 HE2 TYR A 39 -12.123 -1.539 10.426 1.00 1.51 H new ATOM 0 HH TYR A 39 -11.083 -1.958 12.358 1.00 1.27 H new ATOM 599 N TYR A 40 -12.845 1.936 7.159 1.00 0.25 N ATOM 600 CA TYR A 40 -11.975 1.049 6.334 1.00 0.23 C ATOM 601 C TYR A 40 -10.809 1.846 5.734 1.00 0.19 C ATOM 602 O TYR A 40 -9.739 1.316 5.530 1.00 0.19 O ATOM 603 CB TYR A 40 -12.800 0.439 5.201 1.00 0.29 C ATOM 604 CG TYR A 40 -13.898 -0.422 5.779 1.00 0.29 C ATOM 605 CD1 TYR A 40 -13.664 -1.779 6.034 1.00 0.80 C ATOM 606 CD2 TYR A 40 -15.150 0.137 6.059 1.00 0.66 C ATOM 607 CE1 TYR A 40 -14.684 -2.577 6.567 1.00 0.94 C ATOM 608 CE2 TYR A 40 -16.170 -0.661 6.592 1.00 0.76 C ATOM 609 CZ TYR A 40 -15.937 -2.017 6.846 1.00 0.70 C ATOM 610 OH TYR A 40 -16.942 -2.803 7.371 1.00 0.93 O ATOM 0 H TYR A 40 -13.815 1.996 6.849 1.00 0.25 H new ATOM 0 HA TYR A 40 -11.575 0.261 6.972 1.00 0.23 H new ATOM 0 HB2 TYR A 40 -13.230 1.229 4.585 1.00 0.29 H new ATOM 0 HB3 TYR A 40 -12.159 -0.158 4.552 1.00 0.29 H new ATOM 0 HD1 TYR A 40 -12.697 -2.210 5.820 1.00 0.80 H new ATOM 0 HD2 TYR A 40 -15.330 1.184 5.864 1.00 0.66 H new ATOM 0 HE1 TYR A 40 -14.504 -3.624 6.763 1.00 0.94 H new ATOM 0 HE2 TYR A 40 -17.137 -0.230 6.807 1.00 0.76 H new ATOM 0 HH TYR A 40 -17.746 -2.259 7.506 1.00 0.93 H new ATOM 620 N LYS A 41 -11.000 3.107 5.450 1.00 0.18 N ATOM 621 CA LYS A 41 -9.892 3.916 4.859 1.00 0.17 C ATOM 622 C LYS A 41 -8.742 3.900 5.842 1.00 0.16 C ATOM 623 O LYS A 41 -7.602 3.640 5.511 1.00 0.17 O ATOM 624 CB LYS A 41 -10.337 5.380 4.704 1.00 0.22 C ATOM 625 CG LYS A 41 -11.680 5.472 3.997 1.00 0.79 C ATOM 626 CD LYS A 41 -11.518 5.275 2.498 1.00 1.17 C ATOM 627 CE LYS A 41 -12.904 5.353 1.873 1.00 1.68 C ATOM 628 NZ LYS A 41 -12.791 5.471 0.393 1.00 2.14 N ATOM 0 H LYS A 41 -11.873 3.612 5.601 1.00 0.18 H new ATOM 0 HA LYS A 41 -9.614 3.505 3.888 1.00 0.17 H new ATOM 0 HB2 LYS A 41 -10.407 5.848 5.686 1.00 0.22 H new ATOM 0 HB3 LYS A 41 -9.587 5.934 4.140 1.00 0.22 H new ATOM 0 HG2 LYS A 41 -12.358 4.718 4.396 1.00 0.79 H new ATOM 0 HG3 LYS A 41 -12.133 6.444 4.193 1.00 0.79 H new ATOM 0 HD2 LYS A 41 -10.865 6.041 2.079 1.00 1.17 H new ATOM 0 HD3 LYS A 41 -11.056 4.311 2.286 1.00 1.17 H new ATOM 0 HE2 LYS A 41 -13.479 4.464 2.132 1.00 1.68 H new ATOM 0 HE3 LYS A 41 -13.445 6.210 2.274 1.00 1.68 H new ATOM 0 HZ1 LYS A 41 -13.576 4.959 -0.057 1.00 2.14 H new ATOM 0 HZ2 LYS A 41 -12.831 6.474 0.121 1.00 2.14 H new ATOM 0 HZ3 LYS A 41 -11.887 5.063 0.080 1.00 2.14 H new ATOM 642 N ASN A 42 -9.061 4.191 7.061 1.00 0.19 N ATOM 643 CA ASN A 42 -8.027 4.219 8.125 1.00 0.21 C ATOM 644 C ASN A 42 -7.379 2.842 8.238 1.00 0.18 C ATOM 645 O ASN A 42 -6.194 2.720 8.472 1.00 0.19 O ATOM 646 CB ASN A 42 -8.670 4.598 9.462 1.00 0.25 C ATOM 647 CG ASN A 42 -7.599 4.621 10.556 1.00 0.32 C ATOM 648 OD1 ASN A 42 -7.527 3.721 11.368 1.00 1.12 O ATOM 649 ND2 ASN A 42 -6.760 5.618 10.612 1.00 1.16 N ATOM 0 H ASN A 42 -10.006 4.414 7.374 1.00 0.19 H new ATOM 0 HA ASN A 42 -7.267 4.959 7.872 1.00 0.21 H new ATOM 0 HB2 ASN A 42 -9.147 5.575 9.384 1.00 0.25 H new ATOM 0 HB3 ASN A 42 -9.451 3.882 9.718 1.00 0.25 H new ATOM 0 HD21 ASN A 42 -6.044 5.642 11.338 1.00 1.16 H new ATOM 0 HD22 ASN A 42 -6.820 6.374 9.930 1.00 1.16 H new ATOM 656 N LEU A 43 -8.147 1.807 8.075 1.00 0.16 N ATOM 657 CA LEU A 43 -7.576 0.439 8.172 1.00 0.16 C ATOM 658 C LEU A 43 -6.487 0.279 7.104 1.00 0.14 C ATOM 659 O LEU A 43 -5.454 -0.313 7.348 1.00 0.17 O ATOM 660 CB LEU A 43 -8.688 -0.593 7.967 1.00 0.17 C ATOM 661 CG LEU A 43 -8.122 -2.017 8.063 1.00 0.20 C ATOM 662 CD1 LEU A 43 -7.513 -2.257 9.456 1.00 0.63 C ATOM 663 CD2 LEU A 43 -9.259 -3.016 7.819 1.00 0.63 C ATOM 0 H LEU A 43 -9.147 1.848 7.878 1.00 0.16 H new ATOM 0 HA LEU A 43 -7.135 0.282 9.157 1.00 0.16 H new ATOM 0 HB2 LEU A 43 -9.466 -0.453 8.718 1.00 0.17 H new ATOM 0 HB3 LEU A 43 -9.155 -0.445 6.993 1.00 0.17 H new ATOM 0 HG LEU A 43 -7.340 -2.148 7.315 1.00 0.20 H new ATOM 0 HD11 LEU A 43 -7.116 -3.271 9.510 1.00 0.63 H new ATOM 0 HD12 LEU A 43 -6.709 -1.542 9.629 1.00 0.63 H new ATOM 0 HD13 LEU A 43 -8.283 -2.128 10.217 1.00 0.63 H new ATOM 0 HD21 LEU A 43 -8.871 -4.032 7.884 1.00 0.63 H new ATOM 0 HD22 LEU A 43 -10.035 -2.875 8.571 1.00 0.63 H new ATOM 0 HD23 LEU A 43 -9.681 -2.852 6.827 1.00 0.63 H new ATOM 675 N ILE A 44 -6.700 0.802 5.920 1.00 0.13 N ATOM 676 CA ILE A 44 -5.661 0.666 4.854 1.00 0.13 C ATOM 677 C ILE A 44 -4.372 1.326 5.345 1.00 0.14 C ATOM 678 O ILE A 44 -3.287 0.812 5.158 1.00 0.15 O ATOM 679 CB ILE A 44 -6.115 1.382 3.573 1.00 0.16 C ATOM 680 CG1 ILE A 44 -7.513 0.911 3.134 1.00 0.33 C ATOM 681 CG2 ILE A 44 -5.111 1.094 2.455 1.00 0.14 C ATOM 682 CD1 ILE A 44 -7.630 -0.612 3.225 1.00 0.38 C ATOM 0 H ILE A 44 -7.540 1.312 5.649 1.00 0.13 H new ATOM 0 HA ILE A 44 -5.503 -0.391 4.640 1.00 0.13 H new ATOM 0 HB ILE A 44 -6.163 2.452 3.776 1.00 0.16 H new ATOM 0 HG12 ILE A 44 -8.272 1.376 3.763 1.00 0.33 H new ATOM 0 HG13 ILE A 44 -7.705 1.234 2.111 1.00 0.33 H new ATOM 0 HG21 ILE A 44 -5.428 1.599 1.543 1.00 0.14 H new ATOM 0 HG22 ILE A 44 -4.126 1.457 2.748 1.00 0.14 H new ATOM 0 HG23 ILE A 44 -5.063 0.020 2.277 1.00 0.14 H new ATOM 0 HD11 ILE A 44 -8.627 -0.920 2.910 1.00 0.38 H new ATOM 0 HD12 ILE A 44 -6.885 -1.074 2.576 1.00 0.38 H new ATOM 0 HD13 ILE A 44 -7.461 -0.929 4.254 1.00 0.38 H new ATOM 694 N ASN A 45 -4.485 2.457 5.982 1.00 0.15 N ATOM 695 CA ASN A 45 -3.274 3.149 6.502 1.00 0.19 C ATOM 696 C ASN A 45 -2.559 2.230 7.496 1.00 0.20 C ATOM 697 O ASN A 45 -1.347 2.151 7.531 1.00 0.28 O ATOM 698 CB ASN A 45 -3.687 4.451 7.199 1.00 0.22 C ATOM 699 CG ASN A 45 -4.158 5.464 6.154 1.00 0.65 C ATOM 700 OD1 ASN A 45 -3.832 5.349 4.990 1.00 1.46 O ATOM 701 ND2 ASN A 45 -4.914 6.461 6.524 1.00 0.94 N ATOM 0 H ASN A 45 -5.368 2.934 6.166 1.00 0.15 H new ATOM 0 HA ASN A 45 -2.601 3.385 5.678 1.00 0.19 H new ATOM 0 HB2 ASN A 45 -4.485 4.255 7.916 1.00 0.22 H new ATOM 0 HB3 ASN A 45 -2.846 4.857 7.761 1.00 0.22 H new ATOM 0 HD21 ASN A 45 -5.231 7.144 5.836 1.00 0.94 H new ATOM 0 HD22 ASN A 45 -5.188 6.558 7.502 1.00 0.94 H new ATOM 708 N ASN A 46 -3.309 1.539 8.310 1.00 0.17 N ATOM 709 CA ASN A 46 -2.695 0.626 9.315 1.00 0.22 C ATOM 710 C ASN A 46 -1.859 -0.449 8.608 1.00 0.24 C ATOM 711 O ASN A 46 -0.794 -0.815 9.066 1.00 0.27 O ATOM 712 CB ASN A 46 -3.803 -0.037 10.138 1.00 0.24 C ATOM 713 CG ASN A 46 -3.182 -0.975 11.177 1.00 0.41 C ATOM 714 OD1 ASN A 46 -2.179 -0.651 11.781 1.00 1.10 O ATOM 715 ND2 ASN A 46 -3.741 -2.130 11.413 1.00 1.22 N ATOM 0 H ASN A 46 -4.329 1.568 8.322 1.00 0.17 H new ATOM 0 HA ASN A 46 -2.044 1.200 9.974 1.00 0.22 H new ATOM 0 HB2 ASN A 46 -4.405 0.724 10.634 1.00 0.24 H new ATOM 0 HB3 ASN A 46 -4.471 -0.596 9.483 1.00 0.24 H new ATOM 0 HD21 ASN A 46 -3.336 -2.761 12.105 1.00 1.22 H new ATOM 0 HD22 ASN A 46 -4.583 -2.402 10.906 1.00 1.22 H new ATOM 722 N ALA A 47 -2.329 -0.970 7.505 1.00 0.24 N ATOM 723 CA ALA A 47 -1.551 -2.026 6.792 1.00 0.30 C ATOM 724 C ALA A 47 -0.096 -1.575 6.635 1.00 0.51 C ATOM 725 O ALA A 47 0.184 -0.497 6.150 1.00 1.49 O ATOM 726 CB ALA A 47 -2.162 -2.267 5.409 1.00 0.21 C ATOM 0 H ALA A 47 -3.214 -0.712 7.069 1.00 0.24 H new ATOM 0 HA ALA A 47 -1.584 -2.950 7.370 1.00 0.30 H new ATOM 0 HB1 ALA A 47 -1.593 -3.038 4.889 1.00 0.21 H new ATOM 0 HB2 ALA A 47 -3.197 -2.592 5.520 1.00 0.21 H new ATOM 0 HB3 ALA A 47 -2.132 -1.343 4.832 1.00 0.21 H new ATOM 732 N LYS A 48 0.832 -2.398 7.056 1.00 0.60 N ATOM 733 CA LYS A 48 2.280 -2.040 6.957 1.00 0.53 C ATOM 734 C LYS A 48 2.907 -2.729 5.739 1.00 0.42 C ATOM 735 O LYS A 48 4.102 -2.666 5.533 1.00 0.51 O ATOM 736 CB LYS A 48 3.002 -2.463 8.255 1.00 0.68 C ATOM 737 CG LYS A 48 2.319 -3.691 8.877 1.00 1.13 C ATOM 738 CD LYS A 48 2.361 -4.867 7.902 1.00 1.72 C ATOM 739 CE LYS A 48 1.867 -6.131 8.611 1.00 2.29 C ATOM 740 NZ LYS A 48 0.437 -5.963 8.994 1.00 2.97 N ATOM 0 H LYS A 48 0.646 -3.312 7.468 1.00 0.60 H new ATOM 0 HA LYS A 48 2.383 -0.962 6.831 1.00 0.53 H new ATOM 0 HB2 LYS A 48 4.046 -2.691 8.039 1.00 0.68 H new ATOM 0 HB3 LYS A 48 2.996 -1.637 8.967 1.00 0.68 H new ATOM 0 HG2 LYS A 48 2.818 -3.962 9.807 1.00 1.13 H new ATOM 0 HG3 LYS A 48 1.285 -3.453 9.128 1.00 1.13 H new ATOM 0 HD2 LYS A 48 1.737 -4.656 7.033 1.00 1.72 H new ATOM 0 HD3 LYS A 48 3.377 -5.015 7.536 1.00 1.72 H new ATOM 0 HE2 LYS A 48 1.979 -6.995 7.956 1.00 2.29 H new ATOM 0 HE3 LYS A 48 2.471 -6.322 9.498 1.00 2.29 H new ATOM 0 HZ1 LYS A 48 0.041 -6.884 9.271 1.00 2.97 H new ATOM 0 HZ2 LYS A 48 0.367 -5.301 9.793 1.00 2.97 H new ATOM 0 HZ3 LYS A 48 -0.097 -5.586 8.185 1.00 2.97 H new ATOM 754 N THR A 49 2.113 -3.374 4.925 1.00 0.35 N ATOM 755 CA THR A 49 2.675 -4.051 3.715 1.00 0.42 C ATOM 756 C THR A 49 1.664 -3.963 2.569 1.00 0.62 C ATOM 757 O THR A 49 0.478 -4.137 2.760 1.00 1.59 O ATOM 758 CB THR A 49 2.973 -5.517 4.037 1.00 0.45 C ATOM 759 OG1 THR A 49 3.541 -5.606 5.334 1.00 0.57 O ATOM 760 CG2 THR A 49 3.966 -6.068 3.020 1.00 0.48 C ATOM 0 H THR A 49 1.104 -3.462 5.043 1.00 0.35 H new ATOM 0 HA THR A 49 3.601 -3.558 3.417 1.00 0.42 H new ATOM 0 HB THR A 49 2.048 -6.093 3.997 1.00 0.45 H new ATOM 0 HG1 THR A 49 3.732 -6.544 5.544 1.00 0.57 H new ATOM 0 HG21 THR A 49 4.179 -7.112 3.248 1.00 0.48 H new ATOM 0 HG22 THR A 49 3.540 -5.995 2.019 1.00 0.48 H new ATOM 0 HG23 THR A 49 4.890 -5.491 3.064 1.00 0.48 H new ATOM 768 N VAL A 50 2.129 -3.679 1.384 1.00 0.44 N ATOM 769 CA VAL A 50 1.206 -3.554 0.219 1.00 0.33 C ATOM 770 C VAL A 50 0.614 -4.911 -0.166 1.00 0.37 C ATOM 771 O VAL A 50 -0.499 -4.987 -0.647 1.00 0.40 O ATOM 772 CB VAL A 50 1.975 -2.989 -0.968 1.00 0.42 C ATOM 773 CG1 VAL A 50 3.085 -3.962 -1.377 1.00 0.47 C ATOM 774 CG2 VAL A 50 1.013 -2.782 -2.143 1.00 0.44 C ATOM 0 H VAL A 50 3.115 -3.527 1.171 1.00 0.44 H new ATOM 0 HA VAL A 50 0.389 -2.888 0.496 1.00 0.33 H new ATOM 0 HB VAL A 50 2.422 -2.035 -0.689 1.00 0.42 H new ATOM 0 HG11 VAL A 50 3.632 -3.553 -2.227 1.00 0.47 H new ATOM 0 HG12 VAL A 50 3.769 -4.106 -0.540 1.00 0.47 H new ATOM 0 HG13 VAL A 50 2.645 -4.920 -1.656 1.00 0.47 H new ATOM 0 HG21 VAL A 50 1.560 -2.378 -2.994 1.00 0.44 H new ATOM 0 HG22 VAL A 50 0.566 -3.737 -2.420 1.00 0.44 H new ATOM 0 HG23 VAL A 50 0.228 -2.084 -1.852 1.00 0.44 H new ATOM 784 N GLU A 51 1.331 -5.981 0.030 1.00 0.43 N ATOM 785 CA GLU A 51 0.766 -7.306 -0.347 1.00 0.53 C ATOM 786 C GLU A 51 -0.513 -7.520 0.458 1.00 0.49 C ATOM 787 O GLU A 51 -1.490 -8.055 -0.029 1.00 0.62 O ATOM 788 CB GLU A 51 1.784 -8.417 -0.045 1.00 0.66 C ATOM 789 CG GLU A 51 1.929 -8.618 1.468 1.00 1.57 C ATOM 790 CD GLU A 51 3.088 -9.579 1.746 1.00 1.95 C ATOM 791 OE1 GLU A 51 2.841 -10.772 1.802 1.00 2.14 O ATOM 792 OE2 GLU A 51 4.203 -9.107 1.895 1.00 2.64 O ATOM 0 H GLU A 51 2.270 -5.998 0.429 1.00 0.43 H new ATOM 0 HA GLU A 51 0.543 -7.335 -1.414 1.00 0.53 H new ATOM 0 HB2 GLU A 51 1.464 -9.348 -0.512 1.00 0.66 H new ATOM 0 HB3 GLU A 51 2.751 -8.159 -0.478 1.00 0.66 H new ATOM 0 HG2 GLU A 51 2.111 -7.661 1.957 1.00 1.57 H new ATOM 0 HG3 GLU A 51 1.004 -9.017 1.883 1.00 1.57 H new ATOM 799 N GLY A 52 -0.513 -7.087 1.685 1.00 0.40 N ATOM 800 CA GLY A 52 -1.724 -7.236 2.531 1.00 0.41 C ATOM 801 C GLY A 52 -2.773 -6.205 2.104 1.00 0.31 C ATOM 802 O GLY A 52 -3.961 -6.429 2.229 1.00 0.35 O ATOM 0 H GLY A 52 0.279 -6.634 2.140 1.00 0.40 H new ATOM 0 HA2 GLY A 52 -2.128 -8.244 2.433 1.00 0.41 H new ATOM 0 HA3 GLY A 52 -1.467 -7.096 3.581 1.00 0.41 H new ATOM 806 N VAL A 53 -2.347 -5.070 1.606 1.00 0.22 N ATOM 807 CA VAL A 53 -3.331 -4.031 1.184 1.00 0.15 C ATOM 808 C VAL A 53 -4.225 -4.585 0.069 1.00 0.14 C ATOM 809 O VAL A 53 -5.435 -4.488 0.126 1.00 0.17 O ATOM 810 CB VAL A 53 -2.579 -2.794 0.675 1.00 0.14 C ATOM 811 CG1 VAL A 53 -3.556 -1.820 0.010 1.00 0.19 C ATOM 812 CG2 VAL A 53 -1.889 -2.098 1.854 1.00 0.14 C ATOM 0 H VAL A 53 -1.367 -4.821 1.475 1.00 0.22 H new ATOM 0 HA VAL A 53 -3.952 -3.755 2.036 1.00 0.15 H new ATOM 0 HB VAL A 53 -1.834 -3.106 -0.057 1.00 0.14 H new ATOM 0 HG11 VAL A 53 -3.012 -0.946 -0.347 1.00 0.19 H new ATOM 0 HG12 VAL A 53 -4.045 -2.312 -0.831 1.00 0.19 H new ATOM 0 HG13 VAL A 53 -4.308 -1.508 0.734 1.00 0.19 H new ATOM 0 HG21 VAL A 53 -1.354 -1.219 1.495 1.00 0.14 H new ATOM 0 HG22 VAL A 53 -2.638 -1.794 2.586 1.00 0.14 H new ATOM 0 HG23 VAL A 53 -1.184 -2.786 2.321 1.00 0.14 H new ATOM 822 N LYS A 54 -3.641 -5.155 -0.948 1.00 0.18 N ATOM 823 CA LYS A 54 -4.462 -5.703 -2.064 1.00 0.21 C ATOM 824 C LYS A 54 -5.326 -6.853 -1.542 1.00 0.20 C ATOM 825 O LYS A 54 -6.475 -6.996 -1.908 1.00 0.21 O ATOM 826 CB LYS A 54 -3.538 -6.221 -3.173 1.00 0.26 C ATOM 827 CG LYS A 54 -2.826 -5.048 -3.868 1.00 0.30 C ATOM 828 CD LYS A 54 -3.753 -4.378 -4.893 1.00 0.78 C ATOM 829 CE LYS A 54 -2.945 -3.389 -5.736 1.00 1.14 C ATOM 830 NZ LYS A 54 -1.828 -4.109 -6.411 1.00 1.73 N ATOM 0 H LYS A 54 -2.633 -5.265 -1.055 1.00 0.18 H new ATOM 0 HA LYS A 54 -5.103 -4.917 -2.464 1.00 0.21 H new ATOM 0 HB2 LYS A 54 -2.801 -6.904 -2.751 1.00 0.26 H new ATOM 0 HB3 LYS A 54 -4.117 -6.787 -3.903 1.00 0.26 H new ATOM 0 HG2 LYS A 54 -2.510 -4.317 -3.124 1.00 0.30 H new ATOM 0 HG3 LYS A 54 -1.925 -5.407 -4.366 1.00 0.30 H new ATOM 0 HD2 LYS A 54 -4.210 -5.132 -5.534 1.00 0.78 H new ATOM 0 HD3 LYS A 54 -4.565 -3.860 -4.382 1.00 0.78 H new ATOM 0 HE2 LYS A 54 -3.589 -2.917 -6.478 1.00 1.14 H new ATOM 0 HE3 LYS A 54 -2.550 -2.594 -5.104 1.00 1.14 H new ATOM 0 HZ1 LYS A 54 -1.574 -3.611 -7.288 1.00 1.73 H new ATOM 0 HZ2 LYS A 54 -1.003 -4.140 -5.779 1.00 1.73 H new ATOM 0 HZ3 LYS A 54 -2.127 -5.079 -6.638 1.00 1.73 H new ATOM 844 N ALA A 55 -4.779 -7.673 -0.690 1.00 0.22 N ATOM 845 CA ALA A 55 -5.560 -8.817 -0.142 1.00 0.23 C ATOM 846 C ALA A 55 -6.654 -8.292 0.794 1.00 0.20 C ATOM 847 O ALA A 55 -7.727 -8.853 0.891 1.00 0.19 O ATOM 848 CB ALA A 55 -4.627 -9.742 0.641 1.00 0.30 C ATOM 0 H ALA A 55 -3.821 -7.600 -0.348 1.00 0.22 H new ATOM 0 HA ALA A 55 -6.018 -9.368 -0.964 1.00 0.23 H new ATOM 0 HB1 ALA A 55 -5.198 -10.579 1.042 1.00 0.30 H new ATOM 0 HB2 ALA A 55 -3.848 -10.118 -0.022 1.00 0.30 H new ATOM 0 HB3 ALA A 55 -4.170 -9.188 1.461 1.00 0.30 H new ATOM 854 N LEU A 56 -6.385 -7.223 1.489 1.00 0.20 N ATOM 855 CA LEU A 56 -7.397 -6.662 2.423 1.00 0.21 C ATOM 856 C LEU A 56 -8.654 -6.284 1.635 1.00 0.18 C ATOM 857 O LEU A 56 -9.753 -6.667 1.981 1.00 0.19 O ATOM 858 CB LEU A 56 -6.802 -5.436 3.123 1.00 0.26 C ATOM 859 CG LEU A 56 -7.838 -4.785 4.048 1.00 0.30 C ATOM 860 CD1 LEU A 56 -8.357 -5.804 5.074 1.00 0.34 C ATOM 861 CD2 LEU A 56 -7.177 -3.618 4.784 1.00 0.46 C ATOM 0 H LEU A 56 -5.503 -6.712 1.449 1.00 0.20 H new ATOM 0 HA LEU A 56 -7.670 -7.399 3.178 1.00 0.21 H new ATOM 0 HB2 LEU A 56 -5.925 -5.730 3.700 1.00 0.26 H new ATOM 0 HB3 LEU A 56 -6.466 -4.713 2.379 1.00 0.26 H new ATOM 0 HG LEU A 56 -8.679 -4.430 3.452 1.00 0.30 H new ATOM 0 HD11 LEU A 56 -9.091 -5.326 5.722 1.00 0.34 H new ATOM 0 HD12 LEU A 56 -8.823 -6.640 4.553 1.00 0.34 H new ATOM 0 HD13 LEU A 56 -7.525 -6.170 5.676 1.00 0.34 H new ATOM 0 HD21 LEU A 56 -7.904 -3.146 5.445 1.00 0.46 H new ATOM 0 HD22 LEU A 56 -6.337 -3.988 5.372 1.00 0.46 H new ATOM 0 HD23 LEU A 56 -6.818 -2.887 4.059 1.00 0.46 H new ATOM 873 N ILE A 57 -8.498 -5.559 0.563 1.00 0.16 N ATOM 874 CA ILE A 57 -9.680 -5.188 -0.263 1.00 0.17 C ATOM 875 C ILE A 57 -10.271 -6.475 -0.845 1.00 0.17 C ATOM 876 O ILE A 57 -11.469 -6.604 -1.003 1.00 0.20 O ATOM 877 CB ILE A 57 -9.236 -4.244 -1.400 1.00 0.18 C ATOM 878 CG1 ILE A 57 -9.210 -2.789 -0.902 1.00 0.19 C ATOM 879 CG2 ILE A 57 -10.195 -4.336 -2.596 1.00 0.23 C ATOM 880 CD1 ILE A 57 -8.217 -2.625 0.250 1.00 0.21 C ATOM 0 H ILE A 57 -7.603 -5.207 0.223 1.00 0.16 H new ATOM 0 HA ILE A 57 -10.428 -4.674 0.341 1.00 0.17 H new ATOM 0 HB ILE A 57 -8.238 -4.550 -1.714 1.00 0.18 H new ATOM 0 HG12 ILE A 57 -8.936 -2.125 -1.721 1.00 0.19 H new ATOM 0 HG13 ILE A 57 -10.207 -2.495 -0.573 1.00 0.19 H new ATOM 0 HG21 ILE A 57 -9.860 -3.661 -3.384 1.00 0.23 H new ATOM 0 HG22 ILE A 57 -10.207 -5.358 -2.975 1.00 0.23 H new ATOM 0 HG23 ILE A 57 -11.199 -4.054 -2.280 1.00 0.23 H new ATOM 0 HD11 ILE A 57 -8.216 -1.588 0.585 1.00 0.21 H new ATOM 0 HD12 ILE A 57 -8.508 -3.273 1.077 1.00 0.21 H new ATOM 0 HD13 ILE A 57 -7.218 -2.897 -0.090 1.00 0.21 H new ATOM 892 N ASP A 58 -9.436 -7.419 -1.179 1.00 0.16 N ATOM 893 CA ASP A 58 -9.955 -8.686 -1.765 1.00 0.19 C ATOM 894 C ASP A 58 -10.899 -9.349 -0.765 1.00 0.19 C ATOM 895 O ASP A 58 -11.935 -9.868 -1.129 1.00 0.22 O ATOM 896 CB ASP A 58 -8.787 -9.629 -2.066 1.00 0.21 C ATOM 897 CG ASP A 58 -9.313 -10.923 -2.691 1.00 0.50 C ATOM 898 OD1 ASP A 58 -10.508 -11.157 -2.607 1.00 1.17 O ATOM 899 OD2 ASP A 58 -8.512 -11.659 -3.241 1.00 1.11 O ATOM 0 H ASP A 58 -8.423 -7.369 -1.072 1.00 0.16 H new ATOM 0 HA ASP A 58 -10.490 -8.470 -2.690 1.00 0.19 H new ATOM 0 HB2 ASP A 58 -8.084 -9.146 -2.745 1.00 0.21 H new ATOM 0 HB3 ASP A 58 -8.243 -9.853 -1.149 1.00 0.21 H new ATOM 904 N GLU A 59 -10.564 -9.321 0.495 1.00 0.18 N ATOM 905 CA GLU A 59 -11.467 -9.937 1.508 1.00 0.21 C ATOM 906 C GLU A 59 -12.722 -9.082 1.627 1.00 0.24 C ATOM 907 O GLU A 59 -13.824 -9.580 1.743 1.00 0.30 O ATOM 908 CB GLU A 59 -10.761 -10.011 2.864 1.00 0.23 C ATOM 909 CG GLU A 59 -9.645 -11.055 2.806 1.00 0.25 C ATOM 910 CD GLU A 59 -8.941 -11.127 4.163 1.00 0.38 C ATOM 911 OE1 GLU A 59 -9.194 -10.264 4.986 1.00 0.98 O ATOM 912 OE2 GLU A 59 -8.168 -12.050 4.358 1.00 1.04 O ATOM 0 H GLU A 59 -9.711 -8.902 0.865 1.00 0.18 H new ATOM 0 HA GLU A 59 -11.732 -10.948 1.198 1.00 0.21 H new ATOM 0 HB2 GLU A 59 -10.348 -9.036 3.124 1.00 0.23 H new ATOM 0 HB3 GLU A 59 -11.476 -10.272 3.644 1.00 0.23 H new ATOM 0 HG2 GLU A 59 -10.058 -12.030 2.547 1.00 0.25 H new ATOM 0 HG3 GLU A 59 -8.929 -10.794 2.027 1.00 0.25 H new ATOM 919 N ILE A 60 -12.555 -7.791 1.594 1.00 0.23 N ATOM 920 CA ILE A 60 -13.725 -6.886 1.702 1.00 0.27 C ATOM 921 C ILE A 60 -14.590 -7.018 0.447 1.00 0.28 C ATOM 922 O ILE A 60 -15.791 -7.188 0.522 1.00 0.33 O ATOM 923 CB ILE A 60 -13.231 -5.449 1.848 1.00 0.28 C ATOM 924 CG1 ILE A 60 -12.425 -5.329 3.146 1.00 0.29 C ATOM 925 CG2 ILE A 60 -14.425 -4.496 1.896 1.00 0.33 C ATOM 926 CD1 ILE A 60 -11.678 -3.993 3.175 1.00 0.27 C ATOM 0 H ILE A 60 -11.654 -7.324 1.496 1.00 0.23 H new ATOM 0 HA ILE A 60 -14.323 -7.154 2.573 1.00 0.27 H new ATOM 0 HB ILE A 60 -12.602 -5.189 0.997 1.00 0.28 H new ATOM 0 HG12 ILE A 60 -13.091 -5.402 4.006 1.00 0.29 H new ATOM 0 HG13 ILE A 60 -11.716 -6.154 3.221 1.00 0.29 H new ATOM 0 HG21 ILE A 60 -14.069 -3.471 2.000 1.00 0.33 H new ATOM 0 HG22 ILE A 60 -15.001 -4.588 0.975 1.00 0.33 H new ATOM 0 HG23 ILE A 60 -15.058 -4.748 2.747 1.00 0.33 H new ATOM 0 HD11 ILE A 60 -11.108 -3.915 4.101 1.00 0.27 H new ATOM 0 HD12 ILE A 60 -10.999 -3.937 2.324 1.00 0.27 H new ATOM 0 HD13 ILE A 60 -12.395 -3.174 3.121 1.00 0.27 H new ATOM 938 N LEU A 61 -13.985 -6.955 -0.709 1.00 0.25 N ATOM 939 CA LEU A 61 -14.769 -7.089 -1.968 1.00 0.30 C ATOM 940 C LEU A 61 -15.264 -8.532 -2.114 1.00 0.33 C ATOM 941 O LEU A 61 -16.307 -8.783 -2.683 1.00 0.46 O ATOM 942 CB LEU A 61 -13.893 -6.703 -3.174 1.00 0.29 C ATOM 943 CG LEU A 61 -13.834 -5.171 -3.328 1.00 0.32 C ATOM 944 CD1 LEU A 61 -12.825 -4.808 -4.432 1.00 1.15 C ATOM 945 CD2 LEU A 61 -15.230 -4.608 -3.694 1.00 1.27 C ATOM 0 H LEU A 61 -12.982 -6.817 -0.834 1.00 0.25 H new ATOM 0 HA LEU A 61 -15.629 -6.420 -1.931 1.00 0.30 H new ATOM 0 HB2 LEU A 61 -12.887 -7.100 -3.042 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -14.296 -7.151 -4.082 1.00 0.29 H new ATOM 0 HG LEU A 61 -13.519 -4.733 -2.381 1.00 0.32 H new ATOM 0 HD11 LEU A 61 -12.781 -3.725 -4.543 1.00 1.15 H new ATOM 0 HD12 LEU A 61 -11.839 -5.185 -4.162 1.00 1.15 H new ATOM 0 HD13 LEU A 61 -13.139 -5.257 -5.374 1.00 1.15 H new ATOM 0 HD21 LEU A 61 -15.169 -3.525 -3.799 1.00 1.27 H new ATOM 0 HD22 LEU A 61 -15.563 -5.045 -4.635 1.00 1.27 H new ATOM 0 HD23 LEU A 61 -15.941 -4.857 -2.906 1.00 1.27 H new ATOM 957 N ALA A 62 -14.530 -9.480 -1.602 1.00 0.28 N ATOM 958 CA ALA A 62 -14.971 -10.900 -1.711 1.00 0.32 C ATOM 959 C ALA A 62 -16.030 -11.171 -0.644 1.00 0.37 C ATOM 960 O ALA A 62 -16.680 -12.199 -0.642 1.00 0.48 O ATOM 961 CB ALA A 62 -13.775 -11.827 -1.489 1.00 0.31 C ATOM 0 H ALA A 62 -13.646 -9.335 -1.114 1.00 0.28 H new ATOM 0 HA ALA A 62 -15.387 -11.083 -2.702 1.00 0.32 H new ATOM 0 HB1 ALA A 62 -14.099 -12.865 -1.569 1.00 0.31 H new ATOM 0 HB2 ALA A 62 -13.014 -11.626 -2.243 1.00 0.31 H new ATOM 0 HB3 ALA A 62 -13.359 -11.652 -0.497 1.00 0.31 H new