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 28:sc= 0.103 USER MOD Single : A 24 LYS NZ :NH3+ -173:sc= 0.448 (180deg=0.417) USER MOD Single : A 28 ASN : amide:sc= -3.62! C(o=-3.6!,f=-6.3!) 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+ 150:sc= 0.509 (180deg=0.137) USER MOD Single : A 42 ASN :FLIP amide:sc= -0.0419 F(o=-1.9!,f=-0.042) USER MOD Single : A 45 ASN : amide:sc= -0.0112 K(o=-0.011,f=-1.8!) USER MOD Single : A 46 ASN : amide:sc= -3.93! C(o=-3.9!,f=-14!) USER MOD Single : A 48 LYS NZ :NH3+ -125:sc= -1.73 (180deg=-4.48!) USER MOD Single : A 49 THR OG1 : rot 180:sc= -1.26 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 273 N SER A 19 5.402 3.076 -3.761 1.00 0.49 N ATOM 274 CA SER A 19 4.619 1.816 -3.884 1.00 0.33 C ATOM 275 C SER A 19 3.561 1.751 -2.779 1.00 0.29 C ATOM 276 O SER A 19 2.389 1.561 -3.041 1.00 0.28 O ATOM 277 CB SER A 19 5.565 0.627 -3.745 1.00 0.41 C ATOM 278 OG SER A 19 6.542 0.679 -4.777 1.00 0.80 O ATOM 0 HA SER A 19 4.125 1.789 -4.855 1.00 0.33 H new ATOM 0 HB2 SER A 19 6.050 0.646 -2.769 1.00 0.41 H new ATOM 0 HB3 SER A 19 5.005 -0.306 -3.805 1.00 0.41 H new ATOM 0 HG SER A 19 6.684 1.610 -5.047 1.00 0.80 H new ATOM 284 N LEU A 20 3.966 1.904 -1.547 1.00 0.31 N ATOM 285 CA LEU A 20 2.984 1.846 -0.425 1.00 0.32 C ATOM 286 C LEU A 20 1.935 2.941 -0.603 1.00 0.25 C ATOM 287 O LEU A 20 0.749 2.699 -0.511 1.00 0.23 O ATOM 288 CB LEU A 20 3.719 2.060 0.909 1.00 0.41 C ATOM 289 CG LEU A 20 4.600 0.837 1.242 1.00 0.45 C ATOM 290 CD1 LEU A 20 5.746 1.260 2.166 1.00 0.99 C ATOM 291 CD2 LEU A 20 3.764 -0.232 1.963 1.00 1.09 C ATOM 0 H LEU A 20 4.934 2.067 -1.269 1.00 0.31 H new ATOM 0 HA LEU A 20 2.495 0.872 -0.424 1.00 0.32 H new ATOM 0 HB2 LEU A 20 4.337 2.956 0.851 1.00 0.41 H new ATOM 0 HB3 LEU A 20 2.995 2.223 1.708 1.00 0.41 H new ATOM 0 HG LEU A 20 4.998 0.432 0.312 1.00 0.45 H new ATOM 0 HD11 LEU A 20 6.365 0.393 2.398 1.00 0.99 H new ATOM 0 HD12 LEU A 20 6.353 2.017 1.670 1.00 0.99 H new ATOM 0 HD13 LEU A 20 5.337 1.671 3.089 1.00 0.99 H new ATOM 0 HD21 LEU A 20 4.393 -1.091 2.194 1.00 1.09 H new ATOM 0 HD22 LEU A 20 3.362 0.183 2.887 1.00 1.09 H new ATOM 0 HD23 LEU A 20 2.942 -0.547 1.319 1.00 1.09 H new ATOM 303 N ALA A 21 2.360 4.144 -0.848 1.00 0.24 N ATOM 304 CA ALA A 21 1.388 5.252 -1.017 1.00 0.22 C ATOM 305 C ALA A 21 0.473 4.982 -2.211 1.00 0.18 C ATOM 306 O ALA A 21 -0.729 5.083 -2.113 1.00 0.19 O ATOM 307 CB ALA A 21 2.142 6.561 -1.241 1.00 0.27 C ATOM 0 H ALA A 21 3.341 4.408 -0.939 1.00 0.24 H new ATOM 0 HA ALA A 21 0.779 5.325 -0.116 1.00 0.22 H new ATOM 0 HB1 ALA A 21 1.428 7.375 -1.365 1.00 0.27 H new ATOM 0 HB2 ALA A 21 2.780 6.765 -0.381 1.00 0.27 H new ATOM 0 HB3 ALA A 21 2.757 6.478 -2.137 1.00 0.27 H new ATOM 313 N GLU A 22 1.024 4.653 -3.345 1.00 0.18 N ATOM 314 CA GLU A 22 0.156 4.403 -4.531 1.00 0.19 C ATOM 315 C GLU A 22 -0.804 3.255 -4.229 1.00 0.18 C ATOM 316 O GLU A 22 -1.991 3.352 -4.469 1.00 0.21 O ATOM 317 CB GLU A 22 1.025 4.058 -5.741 1.00 0.24 C ATOM 318 CG GLU A 22 0.142 3.881 -6.979 1.00 0.50 C ATOM 319 CD GLU A 22 1.018 3.541 -8.184 1.00 0.68 C ATOM 320 OE1 GLU A 22 2.228 3.642 -8.060 1.00 1.15 O ATOM 321 OE2 GLU A 22 0.465 3.187 -9.212 1.00 1.27 O ATOM 0 H GLU A 22 2.026 4.547 -3.503 1.00 0.18 H new ATOM 0 HA GLU A 22 -0.422 5.300 -4.755 1.00 0.19 H new ATOM 0 HB2 GLU A 22 1.755 4.849 -5.914 1.00 0.24 H new ATOM 0 HB3 GLU A 22 1.586 3.143 -5.549 1.00 0.24 H new ATOM 0 HG2 GLU A 22 -0.586 3.088 -6.809 1.00 0.50 H new ATOM 0 HG3 GLU A 22 -0.421 4.794 -7.171 1.00 0.50 H new ATOM 328 N ALA A 23 -0.314 2.173 -3.694 1.00 0.18 N ATOM 329 CA ALA A 23 -1.226 1.045 -3.376 1.00 0.19 C ATOM 330 C ALA A 23 -2.275 1.538 -2.384 1.00 0.15 C ATOM 331 O ALA A 23 -3.457 1.307 -2.543 1.00 0.16 O ATOM 332 CB ALA A 23 -0.431 -0.101 -2.747 1.00 0.23 C ATOM 0 H ALA A 23 0.669 2.023 -3.466 1.00 0.18 H new ATOM 0 HA ALA A 23 -1.706 0.686 -4.287 1.00 0.19 H new ATOM 0 HB1 ALA A 23 -1.104 -0.926 -2.515 1.00 0.23 H new ATOM 0 HB2 ALA A 23 0.333 -0.441 -3.447 1.00 0.23 H new ATOM 0 HB3 ALA A 23 0.046 0.247 -1.830 1.00 0.23 H new ATOM 338 N LYS A 24 -1.847 2.218 -1.357 1.00 0.15 N ATOM 339 CA LYS A 24 -2.809 2.729 -0.347 1.00 0.18 C ATOM 340 C LYS A 24 -3.654 3.858 -0.946 1.00 0.19 C ATOM 341 O LYS A 24 -4.840 3.952 -0.698 1.00 0.26 O ATOM 342 CB LYS A 24 -2.022 3.263 0.845 1.00 0.22 C ATOM 343 CG LYS A 24 -1.375 2.094 1.585 1.00 0.21 C ATOM 344 CD LYS A 24 -0.581 2.628 2.775 1.00 0.27 C ATOM 345 CE LYS A 24 0.057 1.463 3.528 1.00 0.53 C ATOM 346 NZ LYS A 24 1.011 1.992 4.541 1.00 1.23 N ATOM 0 H LYS A 24 -0.869 2.441 -1.175 1.00 0.15 H new ATOM 0 HA LYS A 24 -3.473 1.923 -0.033 1.00 0.18 H new ATOM 0 HB2 LYS A 24 -1.258 3.963 0.507 1.00 0.22 H new ATOM 0 HB3 LYS A 24 -2.683 3.812 1.516 1.00 0.22 H new ATOM 0 HG2 LYS A 24 -2.140 1.397 1.927 1.00 0.21 H new ATOM 0 HG3 LYS A 24 -0.718 1.542 0.913 1.00 0.21 H new ATOM 0 HD2 LYS A 24 0.190 3.318 2.431 1.00 0.27 H new ATOM 0 HD3 LYS A 24 -1.237 3.189 3.441 1.00 0.27 H new ATOM 0 HE2 LYS A 24 -0.713 0.865 4.015 1.00 0.53 H new ATOM 0 HE3 LYS A 24 0.577 0.806 2.831 1.00 0.53 H new ATOM 0 HZ1 LYS A 24 1.533 1.202 4.972 1.00 1.23 H new ATOM 0 HZ2 LYS A 24 1.682 2.640 4.081 1.00 1.23 H new ATOM 0 HZ3 LYS A 24 0.486 2.503 5.279 1.00 1.23 H new ATOM 360 N VAL A 25 -3.060 4.722 -1.726 1.00 0.19 N ATOM 361 CA VAL A 25 -3.848 5.839 -2.319 1.00 0.23 C ATOM 362 C VAL A 25 -4.870 5.276 -3.308 1.00 0.24 C ATOM 363 O VAL A 25 -6.034 5.618 -3.270 1.00 0.27 O ATOM 364 CB VAL A 25 -2.911 6.819 -3.038 1.00 0.27 C ATOM 365 CG1 VAL A 25 -3.744 7.824 -3.850 1.00 0.34 C ATOM 366 CG2 VAL A 25 -2.056 7.573 -2.004 1.00 0.29 C ATOM 0 H VAL A 25 -2.071 4.703 -1.976 1.00 0.19 H new ATOM 0 HA VAL A 25 -4.371 6.370 -1.524 1.00 0.23 H new ATOM 0 HB VAL A 25 -2.256 6.265 -3.710 1.00 0.27 H new ATOM 0 HG11 VAL A 25 -3.078 8.520 -4.361 1.00 0.34 H new ATOM 0 HG12 VAL A 25 -4.343 7.289 -4.586 1.00 0.34 H new ATOM 0 HG13 VAL A 25 -4.402 8.377 -3.180 1.00 0.34 H new ATOM 0 HG21 VAL A 25 -1.392 8.268 -2.518 1.00 0.29 H new ATOM 0 HG22 VAL A 25 -2.707 8.127 -1.328 1.00 0.29 H new ATOM 0 HG23 VAL A 25 -1.462 6.859 -1.433 1.00 0.29 H new ATOM 376 N LEU A 26 -4.448 4.418 -4.197 1.00 0.22 N ATOM 377 CA LEU A 26 -5.409 3.849 -5.184 1.00 0.25 C ATOM 378 C LEU A 26 -6.437 2.975 -4.458 1.00 0.23 C ATOM 379 O LEU A 26 -7.609 2.992 -4.774 1.00 0.28 O ATOM 380 CB LEU A 26 -4.653 2.991 -6.205 1.00 0.26 C ATOM 381 CG LEU A 26 -3.704 3.854 -7.045 1.00 0.31 C ATOM 382 CD1 LEU A 26 -2.959 2.945 -8.028 1.00 0.73 C ATOM 383 CD2 LEU A 26 -4.493 4.924 -7.827 1.00 0.78 C ATOM 0 H LEU A 26 -3.486 4.088 -4.282 1.00 0.22 H new ATOM 0 HA LEU A 26 -5.918 4.665 -5.697 1.00 0.25 H new ATOM 0 HB2 LEU A 26 -4.086 2.217 -5.688 1.00 0.26 H new ATOM 0 HB3 LEU A 26 -5.364 2.483 -6.857 1.00 0.26 H new ATOM 0 HG LEU A 26 -2.998 4.361 -6.387 1.00 0.31 H new ATOM 0 HD11 LEU A 26 -2.279 3.544 -8.634 1.00 0.73 H new ATOM 0 HD12 LEU A 26 -2.390 2.199 -7.474 1.00 0.73 H new ATOM 0 HD13 LEU A 26 -3.678 2.444 -8.677 1.00 0.73 H new ATOM 0 HD21 LEU A 26 -3.802 5.526 -8.417 1.00 0.78 H new ATOM 0 HD22 LEU A 26 -5.208 4.437 -8.490 1.00 0.78 H new ATOM 0 HD23 LEU A 26 -5.027 5.566 -7.127 1.00 0.78 H new ATOM 395 N ALA A 27 -6.011 2.210 -3.488 1.00 0.18 N ATOM 396 CA ALA A 27 -6.974 1.342 -2.750 1.00 0.18 C ATOM 397 C ALA A 27 -7.891 2.209 -1.883 1.00 0.16 C ATOM 398 O ALA A 27 -9.082 1.984 -1.800 1.00 0.19 O ATOM 399 CB ALA A 27 -6.196 0.369 -1.860 1.00 0.20 C ATOM 0 H ALA A 27 -5.042 2.149 -3.176 1.00 0.18 H new ATOM 0 HA ALA A 27 -7.580 0.782 -3.463 1.00 0.18 H new ATOM 0 HB1 ALA A 27 -6.896 -0.268 -1.318 1.00 0.20 H new ATOM 0 HB2 ALA A 27 -5.546 -0.250 -2.479 1.00 0.20 H new ATOM 0 HB3 ALA A 27 -5.591 0.931 -1.148 1.00 0.20 H new ATOM 405 N ASN A 28 -7.341 3.201 -1.239 1.00 0.15 N ATOM 406 CA ASN A 28 -8.169 4.093 -0.377 1.00 0.14 C ATOM 407 C ASN A 28 -9.256 4.776 -1.211 1.00 0.15 C ATOM 408 O ASN A 28 -10.381 4.928 -0.778 1.00 0.18 O ATOM 409 CB ASN A 28 -7.264 5.154 0.251 1.00 0.15 C ATOM 410 CG ASN A 28 -8.092 6.082 1.141 1.00 0.17 C ATOM 411 OD1 ASN A 28 -9.297 6.162 1.004 1.00 0.22 O ATOM 412 ND2 ASN A 28 -7.492 6.802 2.049 1.00 0.22 N ATOM 0 H ASN A 28 -6.349 3.434 -1.273 1.00 0.15 H new ATOM 0 HA ASN A 28 -8.647 3.500 0.403 1.00 0.14 H new ATOM 0 HB2 ASN A 28 -6.481 4.675 0.839 1.00 0.15 H new ATOM 0 HB3 ASN A 28 -6.769 5.731 -0.530 1.00 0.15 H new ATOM 0 HD21 ASN A 28 -8.034 7.430 2.642 1.00 0.22 H new ATOM 0 HD22 ASN A 28 -6.481 6.736 2.166 1.00 0.22 H new ATOM 419 N ARG A 29 -8.926 5.197 -2.399 1.00 0.18 N ATOM 420 CA ARG A 29 -9.937 5.881 -3.254 1.00 0.22 C ATOM 421 C ARG A 29 -10.993 4.876 -3.715 1.00 0.19 C ATOM 422 O ARG A 29 -12.143 5.217 -3.907 1.00 0.21 O ATOM 423 CB ARG A 29 -9.238 6.493 -4.469 1.00 0.31 C ATOM 424 CG ARG A 29 -8.380 7.675 -4.015 1.00 1.18 C ATOM 425 CD ARG A 29 -7.679 8.290 -5.227 1.00 1.46 C ATOM 426 NE ARG A 29 -6.630 9.261 -4.769 1.00 2.22 N ATOM 427 CZ ARG A 29 -6.921 10.281 -4.006 1.00 2.79 C ATOM 428 NH1 ARG A 29 -8.163 10.593 -3.762 1.00 2.95 N ATOM 429 NH2 ARG A 29 -5.962 11.024 -3.526 1.00 3.73 N ATOM 0 H ARG A 29 -8.000 5.098 -2.816 1.00 0.18 H new ATOM 0 HA ARG A 29 -10.426 6.668 -2.680 1.00 0.22 H new ATOM 0 HB2 ARG A 29 -8.616 5.745 -4.961 1.00 0.31 H new ATOM 0 HB3 ARG A 29 -9.976 6.824 -5.200 1.00 0.31 H new ATOM 0 HG2 ARG A 29 -9.002 8.423 -3.523 1.00 1.18 H new ATOM 0 HG3 ARG A 29 -7.642 7.343 -3.284 1.00 1.18 H new ATOM 0 HD2 ARG A 29 -7.223 7.506 -5.831 1.00 1.46 H new ATOM 0 HD3 ARG A 29 -8.406 8.798 -5.860 1.00 1.46 H new ATOM 0 HE ARG A 29 -5.663 9.121 -5.062 1.00 2.22 H new ATOM 0 HH11 ARG A 29 -8.917 10.039 -4.168 1.00 2.95 H new ATOM 0 HH12 ARG A 29 -8.381 11.391 -3.165 1.00 2.95 H new ATOM 0 HH21 ARG A 29 -4.990 10.808 -3.747 1.00 3.73 H new ATOM 0 HH22 ARG A 29 -6.184 11.821 -2.930 1.00 3.73 H new ATOM 443 N GLU A 30 -10.614 3.643 -3.905 1.00 0.21 N ATOM 444 CA GLU A 30 -11.600 2.626 -4.364 1.00 0.28 C ATOM 445 C GLU A 30 -12.735 2.510 -3.341 1.00 0.27 C ATOM 446 O GLU A 30 -13.890 2.384 -3.696 1.00 0.33 O ATOM 447 CB GLU A 30 -10.894 1.274 -4.518 1.00 0.37 C ATOM 448 CG GLU A 30 -11.889 0.214 -5.001 1.00 0.60 C ATOM 449 CD GLU A 30 -11.167 -1.124 -5.164 1.00 0.64 C ATOM 450 OE1 GLU A 30 -9.951 -1.133 -5.076 1.00 1.39 O ATOM 451 OE2 GLU A 30 -11.844 -2.116 -5.381 1.00 1.33 O ATOM 0 H GLU A 30 -9.665 3.296 -3.762 1.00 0.21 H new ATOM 0 HA GLU A 30 -12.019 2.927 -5.324 1.00 0.28 H new ATOM 0 HB2 GLU A 30 -10.072 1.363 -5.228 1.00 0.37 H new ATOM 0 HB3 GLU A 30 -10.461 0.970 -3.565 1.00 0.37 H new ATOM 0 HG2 GLU A 30 -12.706 0.114 -4.287 1.00 0.60 H new ATOM 0 HG3 GLU A 30 -12.331 0.519 -5.950 1.00 0.60 H new ATOM 458 N LEU A 31 -12.419 2.554 -2.076 1.00 0.23 N ATOM 459 CA LEU A 31 -13.487 2.445 -1.039 1.00 0.28 C ATOM 460 C LEU A 31 -14.398 3.663 -1.142 1.00 0.32 C ATOM 461 O LEU A 31 -15.602 3.577 -1.008 1.00 0.43 O ATOM 462 CB LEU A 31 -12.850 2.429 0.352 1.00 0.26 C ATOM 463 CG LEU A 31 -11.658 1.479 0.356 1.00 0.25 C ATOM 464 CD1 LEU A 31 -11.149 1.317 1.789 1.00 0.27 C ATOM 465 CD2 LEU A 31 -12.076 0.112 -0.197 1.00 0.33 C ATOM 0 H LEU A 31 -11.471 2.660 -1.715 1.00 0.23 H new ATOM 0 HA LEU A 31 -14.056 1.528 -1.195 1.00 0.28 H new ATOM 0 HB2 LEU A 31 -12.529 3.433 0.628 1.00 0.26 H new ATOM 0 HB3 LEU A 31 -13.582 2.113 1.095 1.00 0.26 H new ATOM 0 HG LEU A 31 -10.867 1.889 -0.272 1.00 0.25 H new ATOM 0 HD11 LEU A 31 -10.296 0.638 1.798 1.00 0.27 H new ATOM 0 HD12 LEU A 31 -10.844 2.288 2.179 1.00 0.27 H new ATOM 0 HD13 LEU A 31 -11.944 0.909 2.413 1.00 0.27 H new ATOM 0 HD21 LEU A 31 -11.218 -0.561 -0.191 1.00 0.33 H new ATOM 0 HD22 LEU A 31 -12.869 -0.305 0.424 1.00 0.33 H new ATOM 0 HD23 LEU A 31 -12.439 0.228 -1.218 1.00 0.33 H new ATOM 477 N ASP A 32 -13.813 4.801 -1.370 1.00 0.28 N ATOM 478 CA ASP A 32 -14.606 6.049 -1.476 1.00 0.35 C ATOM 479 C ASP A 32 -15.608 5.920 -2.626 1.00 0.42 C ATOM 480 O ASP A 32 -16.742 6.343 -2.523 1.00 0.54 O ATOM 481 CB ASP A 32 -13.646 7.205 -1.745 1.00 0.38 C ATOM 482 CG ASP A 32 -14.426 8.519 -1.842 1.00 0.54 C ATOM 483 OD1 ASP A 32 -15.627 8.463 -2.049 1.00 1.12 O ATOM 484 OD2 ASP A 32 -13.807 9.562 -1.706 1.00 1.14 O ATOM 0 H ASP A 32 -12.807 4.920 -1.489 1.00 0.28 H new ATOM 0 HA ASP A 32 -15.155 6.231 -0.552 1.00 0.35 H new ATOM 0 HB2 ASP A 32 -12.907 7.269 -0.946 1.00 0.38 H new ATOM 0 HB3 ASP A 32 -13.100 7.027 -2.671 1.00 0.38 H new ATOM 489 N LYS A 33 -15.200 5.332 -3.717 1.00 0.38 N ATOM 490 CA LYS A 33 -16.130 5.173 -4.869 1.00 0.46 C ATOM 491 C LYS A 33 -17.339 4.344 -4.428 1.00 0.42 C ATOM 492 O LYS A 33 -18.475 4.717 -4.646 1.00 0.46 O ATOM 493 CB LYS A 33 -15.405 4.451 -6.007 1.00 0.58 C ATOM 494 CG LYS A 33 -16.352 4.281 -7.198 1.00 0.74 C ATOM 495 CD LYS A 33 -15.565 3.789 -8.418 1.00 1.34 C ATOM 496 CE LYS A 33 -15.019 2.382 -8.154 1.00 1.16 C ATOM 497 NZ LYS A 33 -14.646 1.744 -9.449 1.00 1.78 N ATOM 0 H LYS A 33 -14.263 4.955 -3.860 1.00 0.38 H new ATOM 0 HA LYS A 33 -16.463 6.152 -5.213 1.00 0.46 H new ATOM 0 HB2 LYS A 33 -14.525 5.019 -6.308 1.00 0.58 H new ATOM 0 HB3 LYS A 33 -15.054 3.477 -5.667 1.00 0.58 H new ATOM 0 HG2 LYS A 33 -17.139 3.569 -6.950 1.00 0.74 H new ATOM 0 HG3 LYS A 33 -16.839 5.229 -7.426 1.00 0.74 H new ATOM 0 HD2 LYS A 33 -16.209 3.779 -9.297 1.00 1.34 H new ATOM 0 HD3 LYS A 33 -14.744 4.473 -8.632 1.00 1.34 H new ATOM 0 HE2 LYS A 33 -14.150 2.434 -7.498 1.00 1.16 H new ATOM 0 HE3 LYS A 33 -15.769 1.779 -7.642 1.00 1.16 H new ATOM 0 HZ1 LYS A 33 -14.275 0.789 -9.271 1.00 1.78 H new ATOM 0 HZ2 LYS A 33 -15.485 1.681 -10.060 1.00 1.78 H new ATOM 0 HZ3 LYS A 33 -13.917 2.316 -9.921 1.00 1.78 H new ATOM 511 N TYR A 34 -17.100 3.221 -3.807 1.00 0.36 N ATOM 512 CA TYR A 34 -18.228 2.363 -3.346 1.00 0.37 C ATOM 513 C TYR A 34 -18.957 3.041 -2.183 1.00 0.33 C ATOM 514 O TYR A 34 -20.158 2.926 -2.042 1.00 0.55 O ATOM 515 CB TYR A 34 -17.687 1.005 -2.895 1.00 0.40 C ATOM 516 CG TYR A 34 -17.207 0.232 -4.101 1.00 0.59 C ATOM 517 CD1 TYR A 34 -18.133 -0.237 -5.040 1.00 1.10 C ATOM 518 CD2 TYR A 34 -15.839 -0.014 -4.285 1.00 1.03 C ATOM 519 CE1 TYR A 34 -17.695 -0.951 -6.161 1.00 1.25 C ATOM 520 CE2 TYR A 34 -15.402 -0.728 -5.407 1.00 1.16 C ATOM 521 CZ TYR A 34 -16.329 -1.196 -6.345 1.00 0.99 C ATOM 522 OH TYR A 34 -15.897 -1.900 -7.450 1.00 1.20 O ATOM 0 H TYR A 34 -16.169 2.860 -3.599 1.00 0.36 H new ATOM 0 HA TYR A 34 -18.928 2.219 -4.169 1.00 0.37 H new ATOM 0 HB2 TYR A 34 -16.869 1.143 -2.188 1.00 0.40 H new ATOM 0 HB3 TYR A 34 -18.465 0.445 -2.376 1.00 0.40 H new ATOM 0 HD1 TYR A 34 -19.187 -0.048 -4.899 1.00 1.10 H new ATOM 0 HD2 TYR A 34 -15.123 0.347 -3.562 1.00 1.03 H new ATOM 0 HE1 TYR A 34 -18.411 -1.313 -6.884 1.00 1.25 H new ATOM 0 HE2 TYR A 34 -14.348 -0.918 -5.549 1.00 1.16 H new ATOM 0 HH TYR A 34 -14.921 -1.980 -7.425 1.00 1.20 H new ATOM 532 N GLY A 35 -18.241 3.742 -1.344 1.00 0.24 N ATOM 533 CA GLY A 35 -18.895 4.422 -0.184 1.00 0.31 C ATOM 534 C GLY A 35 -18.891 3.487 1.028 1.00 0.31 C ATOM 535 O GLY A 35 -19.774 3.529 1.861 1.00 0.36 O ATOM 0 H GLY A 35 -17.232 3.874 -1.411 1.00 0.24 H new ATOM 0 HA2 GLY A 35 -18.367 5.345 0.054 1.00 0.31 H new ATOM 0 HA3 GLY A 35 -19.918 4.697 -0.440 1.00 0.31 H new ATOM 539 N VAL A 36 -17.901 2.645 1.132 1.00 0.33 N ATOM 540 CA VAL A 36 -17.832 1.706 2.290 1.00 0.38 C ATOM 541 C VAL A 36 -17.546 2.516 3.565 1.00 0.42 C ATOM 542 O VAL A 36 -17.383 3.718 3.518 1.00 0.45 O ATOM 543 CB VAL A 36 -16.713 0.677 2.038 1.00 0.41 C ATOM 544 CG1 VAL A 36 -16.998 -0.623 2.803 1.00 0.71 C ATOM 545 CG2 VAL A 36 -16.639 0.367 0.539 1.00 0.66 C ATOM 0 H VAL A 36 -17.134 2.565 0.464 1.00 0.33 H new ATOM 0 HA VAL A 36 -18.776 1.174 2.410 1.00 0.38 H new ATOM 0 HB VAL A 36 -15.768 1.095 2.384 1.00 0.41 H new ATOM 0 HG11 VAL A 36 -16.198 -1.339 2.614 1.00 0.71 H new ATOM 0 HG12 VAL A 36 -17.052 -0.412 3.871 1.00 0.71 H new ATOM 0 HG13 VAL A 36 -17.947 -1.042 2.468 1.00 0.71 H new ATOM 0 HG21 VAL A 36 -15.848 -0.361 0.357 1.00 0.66 H new ATOM 0 HG22 VAL A 36 -17.593 -0.042 0.204 1.00 0.66 H new ATOM 0 HG23 VAL A 36 -16.423 1.283 -0.012 1.00 0.66 H new ATOM 555 N SER A 37 -17.494 1.875 4.703 1.00 0.55 N ATOM 556 CA SER A 37 -17.232 2.625 5.965 1.00 0.64 C ATOM 557 C SER A 37 -15.874 3.328 5.879 1.00 0.50 C ATOM 558 O SER A 37 -14.913 2.792 5.366 1.00 0.93 O ATOM 559 CB SER A 37 -17.227 1.656 7.150 1.00 0.96 C ATOM 560 OG SER A 37 -16.976 2.383 8.346 1.00 1.56 O ATOM 0 H SER A 37 -17.621 0.869 4.812 1.00 0.55 H new ATOM 0 HA SER A 37 -18.016 3.369 6.106 1.00 0.64 H new ATOM 0 HB2 SER A 37 -18.185 1.140 7.218 1.00 0.96 H new ATOM 0 HB3 SER A 37 -16.463 0.892 7.007 1.00 0.96 H new ATOM 0 HG SER A 37 -16.973 1.767 9.109 1.00 1.56 H new ATOM 566 N ASP A 38 -15.799 4.533 6.375 1.00 0.43 N ATOM 567 CA ASP A 38 -14.519 5.297 6.328 1.00 0.37 C ATOM 568 C ASP A 38 -13.465 4.593 7.189 1.00 0.54 C ATOM 569 O ASP A 38 -12.281 4.797 7.031 1.00 1.41 O ATOM 570 CB ASP A 38 -14.764 6.712 6.864 1.00 0.53 C ATOM 571 CG ASP A 38 -13.550 7.599 6.583 1.00 1.52 C ATOM 572 OD1 ASP A 38 -12.439 7.114 6.711 1.00 2.16 O ATOM 573 OD2 ASP A 38 -13.752 8.757 6.254 1.00 2.35 O ATOM 0 H ASP A 38 -16.577 5.025 6.815 1.00 0.43 H new ATOM 0 HA ASP A 38 -14.159 5.350 5.300 1.00 0.37 H new ATOM 0 HB2 ASP A 38 -15.651 7.138 6.396 1.00 0.53 H new ATOM 0 HB3 ASP A 38 -14.956 6.675 7.936 1.00 0.53 H new ATOM 578 N TYR A 39 -13.886 3.762 8.096 1.00 0.42 N ATOM 579 CA TYR A 39 -12.906 3.050 8.966 1.00 0.33 C ATOM 580 C TYR A 39 -11.951 2.207 8.107 1.00 0.25 C ATOM 581 O TYR A 39 -10.771 2.116 8.384 1.00 0.26 O ATOM 582 CB TYR A 39 -13.667 2.134 9.929 1.00 0.44 C ATOM 583 CG TYR A 39 -12.682 1.264 10.670 1.00 0.57 C ATOM 584 CD1 TYR A 39 -12.318 0.029 10.127 1.00 1.35 C ATOM 585 CD2 TYR A 39 -12.128 1.690 11.880 1.00 1.19 C ATOM 586 CE1 TYR A 39 -11.400 -0.784 10.792 1.00 1.51 C ATOM 587 CE2 TYR A 39 -11.207 0.875 12.551 1.00 1.30 C ATOM 588 CZ TYR A 39 -10.842 -0.363 12.006 1.00 1.02 C ATOM 589 OH TYR A 39 -9.932 -1.165 12.664 1.00 1.27 O ATOM 0 H TYR A 39 -14.866 3.543 8.275 1.00 0.42 H new ATOM 0 HA TYR A 39 -12.324 3.781 9.527 1.00 0.33 H new ATOM 0 HB2 TYR A 39 -14.247 2.729 10.634 1.00 0.44 H new ATOM 0 HB3 TYR A 39 -14.375 1.515 9.378 1.00 0.44 H new ATOM 0 HD1 TYR A 39 -12.748 -0.297 9.191 1.00 1.35 H new ATOM 0 HD2 TYR A 39 -12.409 2.646 12.297 1.00 1.19 H new ATOM 0 HE1 TYR A 39 -11.119 -1.738 10.371 1.00 1.51 H new ATOM 0 HE2 TYR A 39 -10.779 1.201 13.487 1.00 1.30 H new ATOM 0 HH TYR A 39 -9.643 -0.723 13.489 1.00 1.27 H new ATOM 599 N TYR A 40 -12.454 1.571 7.089 1.00 0.25 N ATOM 600 CA TYR A 40 -11.584 0.709 6.235 1.00 0.23 C ATOM 601 C TYR A 40 -10.450 1.525 5.599 1.00 0.19 C ATOM 602 O TYR A 40 -9.348 1.037 5.451 1.00 0.19 O ATOM 603 CB TYR A 40 -12.425 0.082 5.121 1.00 0.29 C ATOM 604 CG TYR A 40 -13.372 -0.939 5.712 1.00 0.29 C ATOM 605 CD1 TYR A 40 -12.867 -2.107 6.293 1.00 0.80 C ATOM 606 CD2 TYR A 40 -14.756 -0.719 5.675 1.00 0.66 C ATOM 607 CE1 TYR A 40 -13.742 -3.054 6.839 1.00 0.94 C ATOM 608 CE2 TYR A 40 -15.631 -1.665 6.219 1.00 0.76 C ATOM 609 CZ TYR A 40 -15.125 -2.833 6.802 1.00 0.70 C ATOM 610 OH TYR A 40 -15.987 -3.766 7.339 1.00 0.93 O ATOM 0 H TYR A 40 -13.434 1.609 6.808 1.00 0.25 H new ATOM 0 HA TYR A 40 -11.148 -0.065 6.867 1.00 0.23 H new ATOM 0 HB2 TYR A 40 -12.988 0.855 4.598 1.00 0.29 H new ATOM 0 HB3 TYR A 40 -11.776 -0.393 4.385 1.00 0.29 H new ATOM 0 HD1 TYR A 40 -11.801 -2.279 6.320 1.00 0.80 H new ATOM 0 HD2 TYR A 40 -15.147 0.182 5.226 1.00 0.66 H new ATOM 0 HE1 TYR A 40 -13.351 -3.955 7.289 1.00 0.94 H new ATOM 0 HE2 TYR A 40 -16.697 -1.494 6.189 1.00 0.76 H new ATOM 0 HH TYR A 40 -16.911 -3.458 7.231 1.00 0.93 H new ATOM 620 N LYS A 41 -10.692 2.750 5.210 1.00 0.18 N ATOM 621 CA LYS A 41 -9.594 3.535 4.582 1.00 0.17 C ATOM 622 C LYS A 41 -8.502 3.754 5.627 1.00 0.16 C ATOM 623 O LYS A 41 -7.325 3.684 5.335 1.00 0.17 O ATOM 624 CB LYS A 41 -10.147 4.871 4.007 1.00 0.22 C ATOM 625 CG LYS A 41 -9.995 6.059 4.983 1.00 0.79 C ATOM 626 CD LYS A 41 -10.426 7.358 4.283 1.00 1.17 C ATOM 627 CE LYS A 41 -11.849 7.227 3.730 1.00 1.68 C ATOM 628 NZ LYS A 41 -12.446 8.582 3.572 1.00 2.14 N ATOM 0 H LYS A 41 -11.587 3.232 5.299 1.00 0.18 H new ATOM 0 HA LYS A 41 -9.162 2.993 3.741 1.00 0.17 H new ATOM 0 HB2 LYS A 41 -9.627 5.103 3.078 1.00 0.22 H new ATOM 0 HB3 LYS A 41 -11.201 4.745 3.759 1.00 0.22 H new ATOM 0 HG2 LYS A 41 -10.604 5.893 5.872 1.00 0.79 H new ATOM 0 HG3 LYS A 41 -8.960 6.139 5.316 1.00 0.79 H new ATOM 0 HD2 LYS A 41 -10.379 8.189 4.986 1.00 1.17 H new ATOM 0 HD3 LYS A 41 -9.735 7.587 3.472 1.00 1.17 H new ATOM 0 HE2 LYS A 41 -11.832 6.711 2.770 1.00 1.68 H new ATOM 0 HE3 LYS A 41 -12.459 6.625 4.404 1.00 1.68 H new ATOM 0 HZ1 LYS A 41 -13.126 8.572 2.785 1.00 2.14 H new ATOM 0 HZ2 LYS A 41 -12.936 8.850 4.449 1.00 2.14 H new ATOM 0 HZ3 LYS A 41 -11.694 9.272 3.371 1.00 2.14 H new ATOM 642 N ASN A 42 -8.883 4.010 6.847 1.00 0.19 N ATOM 643 CA ASN A 42 -7.860 4.218 7.900 1.00 0.21 C ATOM 644 C ASN A 42 -7.028 2.942 8.016 1.00 0.18 C ATOM 645 O ASN A 42 -5.822 2.980 8.159 1.00 0.19 O ATOM 646 CB ASN A 42 -8.547 4.516 9.235 1.00 0.25 C ATOM 647 CG ASN A 42 -9.193 5.902 9.177 1.00 0.32 C ATOM 648 OD1 ASN A 42 -9.009 6.652 8.125 1.00 1.12 O flip ATOM 649 ND2 ASN A 42 -9.877 6.305 10.098 1.00 1.16 N flip ATOM 0 H ASN A 42 -9.852 4.083 7.156 1.00 0.19 H new ATOM 0 HA ASN A 42 -7.219 5.061 7.643 1.00 0.21 H new ATOM 0 HB2 ASN A 42 -9.303 3.759 9.444 1.00 0.25 H new ATOM 0 HB3 ASN A 42 -7.821 4.475 10.047 1.00 0.25 H new ATOM 0 HD21 ASN A 42 -10.021 5.719 10.921 1.00 1.16 H new ATOM 0 HD22 ASN A 42 -10.307 7.229 10.048 1.00 1.16 H new ATOM 656 N LEU A 43 -7.670 1.809 7.931 1.00 0.16 N ATOM 657 CA LEU A 43 -6.934 0.519 8.008 1.00 0.16 C ATOM 658 C LEU A 43 -5.952 0.444 6.833 1.00 0.14 C ATOM 659 O LEU A 43 -4.831 0.000 6.970 1.00 0.17 O ATOM 660 CB LEU A 43 -7.943 -0.633 7.939 1.00 0.17 C ATOM 661 CG LEU A 43 -7.223 -1.987 8.015 1.00 0.20 C ATOM 662 CD1 LEU A 43 -6.441 -2.102 9.336 1.00 0.63 C ATOM 663 CD2 LEU A 43 -8.264 -3.114 7.933 1.00 0.63 C ATOM 0 H LEU A 43 -8.679 1.723 7.811 1.00 0.16 H new ATOM 0 HA LEU A 43 -6.379 0.446 8.943 1.00 0.16 H new ATOM 0 HB2 LEU A 43 -8.657 -0.548 8.758 1.00 0.17 H new ATOM 0 HB3 LEU A 43 -8.513 -0.570 7.012 1.00 0.17 H new ATOM 0 HG LEU A 43 -6.521 -2.068 7.185 1.00 0.20 H new ATOM 0 HD11 LEU A 43 -5.935 -3.067 9.377 1.00 0.63 H new ATOM 0 HD12 LEU A 43 -5.702 -1.302 9.392 1.00 0.63 H new ATOM 0 HD13 LEU A 43 -7.131 -2.018 10.176 1.00 0.63 H new ATOM 0 HD21 LEU A 43 -7.760 -4.079 7.986 1.00 0.63 H new ATOM 0 HD22 LEU A 43 -8.964 -3.024 8.764 1.00 0.63 H new ATOM 0 HD23 LEU A 43 -8.807 -3.040 6.991 1.00 0.63 H new ATOM 675 N ILE A 44 -6.370 0.890 5.679 1.00 0.13 N ATOM 676 CA ILE A 44 -5.471 0.866 4.488 1.00 0.13 C ATOM 677 C ILE A 44 -4.253 1.752 4.758 1.00 0.14 C ATOM 678 O ILE A 44 -3.143 1.435 4.379 1.00 0.15 O ATOM 679 CB ILE A 44 -6.219 1.407 3.263 1.00 0.16 C ATOM 680 CG1 ILE A 44 -7.398 0.479 2.902 1.00 0.33 C ATOM 681 CG2 ILE A 44 -5.254 1.522 2.077 1.00 0.14 C ATOM 682 CD1 ILE A 44 -6.933 -0.741 2.085 1.00 0.38 C ATOM 0 H ILE A 44 -7.300 1.272 5.509 1.00 0.13 H new ATOM 0 HA ILE A 44 -5.153 -0.159 4.298 1.00 0.13 H new ATOM 0 HB ILE A 44 -6.616 2.395 3.498 1.00 0.16 H new ATOM 0 HG12 ILE A 44 -7.887 0.140 3.815 1.00 0.33 H new ATOM 0 HG13 ILE A 44 -8.140 1.038 2.331 1.00 0.33 H new ATOM 0 HG21 ILE A 44 -5.789 1.907 1.209 1.00 0.14 H new ATOM 0 HG22 ILE A 44 -4.442 2.202 2.333 1.00 0.14 H new ATOM 0 HG23 ILE A 44 -4.844 0.539 1.845 1.00 0.14 H new ATOM 0 HD11 ILE A 44 -7.791 -1.370 1.850 1.00 0.38 H new ATOM 0 HD12 ILE A 44 -6.467 -0.403 1.159 1.00 0.38 H new ATOM 0 HD13 ILE A 44 -6.211 -1.314 2.666 1.00 0.38 H new ATOM 694 N ASN A 45 -4.461 2.871 5.394 1.00 0.15 N ATOM 695 CA ASN A 45 -3.331 3.799 5.674 1.00 0.19 C ATOM 696 C ASN A 45 -2.271 3.097 6.526 1.00 0.20 C ATOM 697 O ASN A 45 -1.087 3.273 6.315 1.00 0.28 O ATOM 698 CB ASN A 45 -3.854 5.026 6.425 1.00 0.22 C ATOM 699 CG ASN A 45 -4.702 5.880 5.481 1.00 0.65 C ATOM 700 OD1 ASN A 45 -4.559 5.800 4.278 1.00 1.46 O ATOM 701 ND2 ASN A 45 -5.584 6.702 5.980 1.00 0.94 N ATOM 0 H ASN A 45 -5.370 3.184 5.734 1.00 0.15 H new ATOM 0 HA ASN A 45 -2.882 4.107 4.730 1.00 0.19 H new ATOM 0 HB2 ASN A 45 -4.449 4.714 7.283 1.00 0.22 H new ATOM 0 HB3 ASN A 45 -3.020 5.612 6.812 1.00 0.22 H new ATOM 0 HD21 ASN A 45 -6.153 7.277 5.359 1.00 0.94 H new ATOM 0 HD22 ASN A 45 -5.704 6.769 6.991 1.00 0.94 H new ATOM 708 N ASN A 46 -2.679 2.310 7.489 1.00 0.17 N ATOM 709 CA ASN A 46 -1.686 1.603 8.360 1.00 0.22 C ATOM 710 C ASN A 46 -1.542 0.144 7.916 1.00 0.24 C ATOM 711 O ASN A 46 -1.173 -0.713 8.695 1.00 0.27 O ATOM 712 CB ASN A 46 -2.154 1.655 9.819 1.00 0.24 C ATOM 713 CG ASN A 46 -3.422 0.818 10.003 1.00 0.41 C ATOM 714 OD1 ASN A 46 -3.856 0.136 9.098 1.00 1.10 O ATOM 715 ND2 ASN A 46 -4.042 0.845 11.151 1.00 1.22 N ATOM 0 H ASN A 46 -3.657 2.125 7.711 1.00 0.17 H new ATOM 0 HA ASN A 46 -0.719 2.097 8.271 1.00 0.22 H new ATOM 0 HB2 ASN A 46 -1.366 1.282 10.474 1.00 0.24 H new ATOM 0 HB3 ASN A 46 -2.347 2.688 10.109 1.00 0.24 H new ATOM 0 HD21 ASN A 46 -4.889 0.294 11.286 1.00 1.22 H new ATOM 0 HD22 ASN A 46 -3.679 1.417 11.913 1.00 1.22 H new ATOM 722 N ALA A 47 -1.824 -0.151 6.675 1.00 0.24 N ATOM 723 CA ALA A 47 -1.692 -1.560 6.209 1.00 0.30 C ATOM 724 C ALA A 47 -0.298 -2.072 6.578 1.00 0.51 C ATOM 725 O ALA A 47 0.686 -1.369 6.456 1.00 1.49 O ATOM 726 CB ALA A 47 -1.895 -1.627 4.690 1.00 0.21 C ATOM 0 H ALA A 47 -2.137 0.517 5.970 1.00 0.24 H new ATOM 0 HA ALA A 47 -2.449 -2.182 6.687 1.00 0.30 H new ATOM 0 HB1 ALA A 47 -1.797 -2.660 4.355 1.00 0.21 H new ATOM 0 HB2 ALA A 47 -2.889 -1.257 4.439 1.00 0.21 H new ATOM 0 HB3 ALA A 47 -1.143 -1.012 4.195 1.00 0.21 H new ATOM 732 N LYS A 48 -0.212 -3.283 7.047 1.00 0.60 N ATOM 733 CA LYS A 48 1.111 -3.837 7.448 1.00 0.53 C ATOM 734 C LYS A 48 2.068 -3.855 6.253 1.00 0.42 C ATOM 735 O LYS A 48 3.240 -3.559 6.385 1.00 0.51 O ATOM 736 CB LYS A 48 0.916 -5.262 7.968 1.00 0.68 C ATOM 737 CG LYS A 48 2.260 -5.827 8.426 1.00 1.13 C ATOM 738 CD LYS A 48 2.037 -7.146 9.177 1.00 1.72 C ATOM 739 CE LYS A 48 1.544 -8.234 8.215 1.00 2.29 C ATOM 740 NZ LYS A 48 0.078 -8.079 7.994 1.00 2.97 N ATOM 0 H LYS A 48 -1.002 -3.916 7.171 1.00 0.60 H new ATOM 0 HA LYS A 48 1.541 -3.209 8.228 1.00 0.53 H new ATOM 0 HB2 LYS A 48 0.207 -5.264 8.796 1.00 0.68 H new ATOM 0 HB3 LYS A 48 0.493 -5.891 7.185 1.00 0.68 H new ATOM 0 HG2 LYS A 48 2.908 -5.992 7.565 1.00 1.13 H new ATOM 0 HG3 LYS A 48 2.766 -5.110 9.073 1.00 1.13 H new ATOM 0 HD2 LYS A 48 2.966 -7.464 9.650 1.00 1.72 H new ATOM 0 HD3 LYS A 48 1.308 -6.999 9.974 1.00 1.72 H new ATOM 0 HE2 LYS A 48 2.075 -8.162 7.266 1.00 2.29 H new ATOM 0 HE3 LYS A 48 1.758 -9.221 8.626 1.00 2.29 H new ATOM 0 HZ1 LYS A 48 -0.404 -8.972 8.221 1.00 2.97 H new ATOM 0 HZ2 LYS A 48 -0.288 -7.323 8.607 1.00 2.97 H new ATOM 0 HZ3 LYS A 48 -0.099 -7.834 6.999 1.00 2.97 H new ATOM 754 N THR A 49 1.587 -4.203 5.093 1.00 0.35 N ATOM 755 CA THR A 49 2.480 -4.243 3.901 1.00 0.42 C ATOM 756 C THR A 49 1.633 -4.174 2.625 1.00 0.62 C ATOM 757 O THR A 49 0.425 -4.294 2.662 1.00 1.59 O ATOM 758 CB THR A 49 3.295 -5.551 3.921 1.00 0.45 C ATOM 759 OG1 THR A 49 3.555 -5.919 5.268 1.00 0.57 O ATOM 760 CG2 THR A 49 4.624 -5.361 3.182 1.00 0.48 C ATOM 0 H THR A 49 0.616 -4.461 4.918 1.00 0.35 H new ATOM 0 HA THR A 49 3.162 -3.393 3.922 1.00 0.42 H new ATOM 0 HB THR A 49 2.723 -6.334 3.424 1.00 0.45 H new ATOM 0 HG1 THR A 49 4.072 -6.751 5.286 1.00 0.57 H new ATOM 0 HG21 THR A 49 5.189 -6.293 3.204 1.00 0.48 H new ATOM 0 HG22 THR A 49 4.428 -5.080 2.147 1.00 0.48 H new ATOM 0 HG23 THR A 49 5.202 -4.575 3.668 1.00 0.48 H new ATOM 768 N VAL A 50 2.261 -3.985 1.500 1.00 0.44 N ATOM 769 CA VAL A 50 1.502 -3.911 0.220 1.00 0.33 C ATOM 770 C VAL A 50 0.748 -5.223 -0.005 1.00 0.37 C ATOM 771 O VAL A 50 -0.377 -5.233 -0.462 1.00 0.40 O ATOM 772 CB VAL A 50 2.478 -3.696 -0.932 1.00 0.42 C ATOM 773 CG1 VAL A 50 1.742 -3.811 -2.271 1.00 0.47 C ATOM 774 CG2 VAL A 50 3.114 -2.310 -0.815 1.00 0.44 C ATOM 0 H VAL A 50 3.271 -3.878 1.410 1.00 0.44 H new ATOM 0 HA VAL A 50 0.793 -3.084 0.267 1.00 0.33 H new ATOM 0 HB VAL A 50 3.256 -4.458 -0.886 1.00 0.42 H new ATOM 0 HG11 VAL A 50 2.447 -3.656 -3.088 1.00 0.47 H new ATOM 0 HG12 VAL A 50 1.298 -4.803 -2.358 1.00 0.47 H new ATOM 0 HG13 VAL A 50 0.957 -3.056 -2.321 1.00 0.47 H new ATOM 0 HG21 VAL A 50 3.811 -2.159 -1.639 1.00 0.44 H new ATOM 0 HG22 VAL A 50 2.336 -1.548 -0.854 1.00 0.44 H new ATOM 0 HG23 VAL A 50 3.649 -2.234 0.131 1.00 0.44 H new ATOM 784 N GLU A 51 1.359 -6.332 0.304 1.00 0.43 N ATOM 785 CA GLU A 51 0.669 -7.631 0.092 1.00 0.53 C ATOM 786 C GLU A 51 -0.604 -7.636 0.929 1.00 0.49 C ATOM 787 O GLU A 51 -1.647 -8.087 0.497 1.00 0.62 O ATOM 788 CB GLU A 51 1.579 -8.778 0.535 1.00 0.66 C ATOM 789 CG GLU A 51 2.751 -8.909 -0.440 1.00 1.57 C ATOM 790 CD GLU A 51 3.659 -10.057 0.006 1.00 1.95 C ATOM 791 OE1 GLU A 51 3.459 -10.550 1.104 1.00 2.14 O ATOM 792 OE2 GLU A 51 4.541 -10.420 -0.754 1.00 2.64 O ATOM 0 H GLU A 51 2.300 -6.394 0.692 1.00 0.43 H new ATOM 0 HA GLU A 51 0.429 -7.761 -0.963 1.00 0.53 H new ATOM 0 HB2 GLU A 51 1.950 -8.593 1.543 1.00 0.66 H new ATOM 0 HB3 GLU A 51 1.015 -9.710 0.569 1.00 0.66 H new ATOM 0 HG2 GLU A 51 2.380 -9.095 -1.448 1.00 1.57 H new ATOM 0 HG3 GLU A 51 3.315 -7.977 -0.475 1.00 1.57 H new ATOM 799 N GLY A 52 -0.529 -7.114 2.118 1.00 0.40 N ATOM 800 CA GLY A 52 -1.734 -7.061 2.984 1.00 0.41 C ATOM 801 C GLY A 52 -2.747 -6.089 2.375 1.00 0.31 C ATOM 802 O GLY A 52 -3.943 -6.271 2.495 1.00 0.35 O ATOM 0 H GLY A 52 0.318 -6.721 2.528 1.00 0.40 H new ATOM 0 HA2 GLY A 52 -2.174 -8.054 3.076 1.00 0.41 H new ATOM 0 HA3 GLY A 52 -1.461 -6.739 3.989 1.00 0.41 H new ATOM 806 N VAL A 53 -2.284 -5.053 1.721 1.00 0.22 N ATOM 807 CA VAL A 53 -3.239 -4.079 1.115 1.00 0.15 C ATOM 808 C VAL A 53 -4.088 -4.793 0.054 1.00 0.14 C ATOM 809 O VAL A 53 -5.299 -4.695 0.050 1.00 0.17 O ATOM 810 CB VAL A 53 -2.459 -2.918 0.483 1.00 0.14 C ATOM 811 CG1 VAL A 53 -3.402 -2.046 -0.351 1.00 0.19 C ATOM 812 CG2 VAL A 53 -1.842 -2.066 1.595 1.00 0.14 C ATOM 0 H VAL A 53 -1.296 -4.842 1.582 1.00 0.22 H new ATOM 0 HA VAL A 53 -3.897 -3.679 1.886 1.00 0.15 H new ATOM 0 HB VAL A 53 -1.677 -3.319 -0.161 1.00 0.14 H new ATOM 0 HG11 VAL A 53 -2.840 -1.225 -0.796 1.00 0.19 H new ATOM 0 HG12 VAL A 53 -3.851 -2.648 -1.141 1.00 0.19 H new ATOM 0 HG13 VAL A 53 -4.187 -1.644 0.289 1.00 0.19 H new ATOM 0 HG21 VAL A 53 -1.286 -1.239 1.154 1.00 0.14 H new ATOM 0 HG22 VAL A 53 -2.633 -1.672 2.233 1.00 0.14 H new ATOM 0 HG23 VAL A 53 -1.167 -2.680 2.191 1.00 0.14 H new ATOM 822 N LYS A 54 -3.465 -5.515 -0.843 1.00 0.18 N ATOM 823 CA LYS A 54 -4.246 -6.233 -1.895 1.00 0.21 C ATOM 824 C LYS A 54 -5.107 -7.322 -1.246 1.00 0.20 C ATOM 825 O LYS A 54 -6.244 -7.532 -1.618 1.00 0.21 O ATOM 826 CB LYS A 54 -3.284 -6.877 -2.898 1.00 0.26 C ATOM 827 CG LYS A 54 -4.076 -7.410 -4.097 1.00 0.30 C ATOM 828 CD LYS A 54 -3.137 -8.153 -5.058 1.00 0.78 C ATOM 829 CE LYS A 54 -2.189 -7.164 -5.746 1.00 1.14 C ATOM 830 NZ LYS A 54 -1.606 -7.801 -6.961 1.00 1.73 N ATOM 0 H LYS A 54 -2.454 -5.638 -0.892 1.00 0.18 H new ATOM 0 HA LYS A 54 -4.890 -5.522 -2.412 1.00 0.21 H new ATOM 0 HB2 LYS A 54 -2.547 -6.147 -3.231 1.00 0.26 H new ATOM 0 HB3 LYS A 54 -2.735 -7.689 -2.421 1.00 0.26 H new ATOM 0 HG2 LYS A 54 -4.864 -8.081 -3.754 1.00 0.30 H new ATOM 0 HG3 LYS A 54 -4.564 -6.585 -4.617 1.00 0.30 H new ATOM 0 HD2 LYS A 54 -2.561 -8.899 -4.510 1.00 0.78 H new ATOM 0 HD3 LYS A 54 -3.721 -8.688 -5.807 1.00 0.78 H new ATOM 0 HE2 LYS A 54 -2.728 -6.257 -6.020 1.00 1.14 H new ATOM 0 HE3 LYS A 54 -1.395 -6.868 -5.061 1.00 1.14 H new ATOM 0 HZ1 LYS A 54 -0.962 -7.131 -7.429 1.00 1.73 H new ATOM 0 HZ2 LYS A 54 -1.078 -8.654 -6.686 1.00 1.73 H new ATOM 0 HZ3 LYS A 54 -2.370 -8.063 -7.616 1.00 1.73 H new ATOM 844 N ALA A 55 -4.576 -8.011 -0.273 1.00 0.22 N ATOM 845 CA ALA A 55 -5.365 -9.079 0.404 1.00 0.23 C ATOM 846 C ALA A 55 -6.496 -8.433 1.205 1.00 0.20 C ATOM 847 O ALA A 55 -7.594 -8.944 1.284 1.00 0.19 O ATOM 848 CB ALA A 55 -4.453 -9.866 1.348 1.00 0.30 C ATOM 0 H ALA A 55 -3.629 -7.880 0.083 1.00 0.22 H new ATOM 0 HA ALA A 55 -5.783 -9.757 -0.340 1.00 0.23 H new ATOM 0 HB1 ALA A 55 -5.029 -10.647 1.843 1.00 0.30 H new ATOM 0 HB2 ALA A 55 -3.643 -10.320 0.777 1.00 0.30 H new ATOM 0 HB3 ALA A 55 -4.036 -9.192 2.097 1.00 0.30 H new ATOM 854 N LEU A 56 -6.225 -7.304 1.796 1.00 0.20 N ATOM 855 CA LEU A 56 -7.262 -6.598 2.596 1.00 0.21 C ATOM 856 C LEU A 56 -8.449 -6.261 1.695 1.00 0.18 C ATOM 857 O LEU A 56 -9.586 -6.540 2.015 1.00 0.19 O ATOM 858 CB LEU A 56 -6.653 -5.318 3.184 1.00 0.26 C ATOM 859 CG LEU A 56 -7.723 -4.496 3.915 1.00 0.30 C ATOM 860 CD1 LEU A 56 -8.411 -5.352 4.988 1.00 0.34 C ATOM 861 CD2 LEU A 56 -7.051 -3.290 4.580 1.00 0.46 C ATOM 0 H LEU A 56 -5.320 -6.836 1.758 1.00 0.20 H new ATOM 0 HA LEU A 56 -7.609 -7.233 3.411 1.00 0.21 H new ATOM 0 HB2 LEU A 56 -5.850 -5.575 3.875 1.00 0.26 H new ATOM 0 HB3 LEU A 56 -6.209 -4.721 2.387 1.00 0.26 H new ATOM 0 HG LEU A 56 -8.473 -4.162 3.199 1.00 0.30 H new ATOM 0 HD11 LEU A 56 -9.168 -4.756 5.499 1.00 0.34 H new ATOM 0 HD12 LEU A 56 -8.884 -6.214 4.518 1.00 0.34 H new ATOM 0 HD13 LEU A 56 -7.670 -5.694 5.711 1.00 0.34 H new ATOM 0 HD21 LEU A 56 -7.802 -2.698 5.103 1.00 0.46 H new ATOM 0 HD22 LEU A 56 -6.302 -3.637 5.292 1.00 0.46 H new ATOM 0 HD23 LEU A 56 -6.570 -2.676 3.819 1.00 0.46 H new ATOM 873 N ILE A 57 -8.188 -5.667 0.565 1.00 0.16 N ATOM 874 CA ILE A 57 -9.293 -5.316 -0.368 1.00 0.17 C ATOM 875 C ILE A 57 -9.915 -6.602 -0.908 1.00 0.17 C ATOM 876 O ILE A 57 -11.115 -6.701 -1.069 1.00 0.20 O ATOM 877 CB ILE A 57 -8.749 -4.499 -1.543 1.00 0.18 C ATOM 878 CG1 ILE A 57 -8.098 -3.197 -1.041 1.00 0.19 C ATOM 879 CG2 ILE A 57 -9.890 -4.164 -2.503 1.00 0.23 C ATOM 880 CD1 ILE A 57 -9.075 -2.397 -0.165 1.00 0.21 C ATOM 0 H ILE A 57 -7.254 -5.409 0.247 1.00 0.16 H new ATOM 0 HA ILE A 57 -10.039 -4.728 0.166 1.00 0.17 H new ATOM 0 HB ILE A 57 -7.993 -5.090 -2.061 1.00 0.18 H new ATOM 0 HG12 ILE A 57 -7.200 -3.432 -0.470 1.00 0.19 H new ATOM 0 HG13 ILE A 57 -7.786 -2.591 -1.891 1.00 0.19 H new ATOM 0 HG21 ILE A 57 -9.503 -3.582 -3.340 1.00 0.23 H new ATOM 0 HG22 ILE A 57 -10.334 -5.087 -2.877 1.00 0.23 H new ATOM 0 HG23 ILE A 57 -10.649 -3.584 -1.978 1.00 0.23 H new ATOM 0 HD11 ILE A 57 -8.591 -1.482 0.177 1.00 0.21 H new ATOM 0 HD12 ILE A 57 -9.961 -2.143 -0.747 1.00 0.21 H new ATOM 0 HD13 ILE A 57 -9.366 -2.997 0.697 1.00 0.21 H new ATOM 892 N ASP A 58 -9.109 -7.584 -1.210 1.00 0.16 N ATOM 893 CA ASP A 58 -9.674 -8.851 -1.758 1.00 0.19 C ATOM 894 C ASP A 58 -10.645 -9.453 -0.744 1.00 0.19 C ATOM 895 O ASP A 58 -11.694 -9.955 -1.095 1.00 0.22 O ATOM 896 CB ASP A 58 -8.547 -9.848 -2.025 1.00 0.21 C ATOM 897 CG ASP A 58 -7.708 -9.368 -3.210 1.00 0.50 C ATOM 898 OD1 ASP A 58 -8.206 -8.560 -3.977 1.00 1.11 O ATOM 899 OD2 ASP A 58 -6.580 -9.817 -3.331 1.00 1.17 O ATOM 0 H ASP A 58 -8.095 -7.565 -1.103 1.00 0.16 H new ATOM 0 HA ASP A 58 -10.197 -8.637 -2.690 1.00 0.19 H new ATOM 0 HB2 ASP A 58 -7.920 -9.949 -1.139 1.00 0.21 H new ATOM 0 HB3 ASP A 58 -8.962 -10.834 -2.236 1.00 0.21 H new ATOM 904 N GLU A 59 -10.310 -9.397 0.516 1.00 0.18 N ATOM 905 CA GLU A 59 -11.219 -9.954 1.549 1.00 0.21 C ATOM 906 C GLU A 59 -12.449 -9.058 1.644 1.00 0.24 C ATOM 907 O GLU A 59 -13.564 -9.522 1.780 1.00 0.30 O ATOM 908 CB GLU A 59 -10.490 -9.999 2.900 1.00 0.23 C ATOM 909 CG GLU A 59 -9.593 -11.245 2.976 1.00 0.25 C ATOM 910 CD GLU A 59 -8.719 -11.351 1.724 1.00 0.38 C ATOM 911 OE1 GLU A 59 -9.270 -11.556 0.655 1.00 0.98 O ATOM 912 OE2 GLU A 59 -7.512 -11.233 1.857 1.00 1.04 O ATOM 0 H GLU A 59 -9.445 -8.989 0.872 1.00 0.18 H new ATOM 0 HA GLU A 59 -11.523 -10.966 1.282 1.00 0.21 H new ATOM 0 HB2 GLU A 59 -9.888 -9.100 3.027 1.00 0.23 H new ATOM 0 HB3 GLU A 59 -11.216 -10.014 3.713 1.00 0.23 H new ATOM 0 HG2 GLU A 59 -8.963 -11.193 3.864 1.00 0.25 H new ATOM 0 HG3 GLU A 59 -10.209 -12.139 3.074 1.00 0.25 H new ATOM 919 N ILE A 60 -12.252 -7.772 1.568 1.00 0.23 N ATOM 920 CA ILE A 60 -13.406 -6.842 1.647 1.00 0.27 C ATOM 921 C ILE A 60 -14.274 -6.999 0.397 1.00 0.28 C ATOM 922 O ILE A 60 -15.473 -7.166 0.481 1.00 0.33 O ATOM 923 CB ILE A 60 -12.890 -5.408 1.749 1.00 0.28 C ATOM 924 CG1 ILE A 60 -12.183 -5.226 3.094 1.00 0.29 C ATOM 925 CG2 ILE A 60 -14.062 -4.428 1.651 1.00 0.33 C ATOM 926 CD1 ILE A 60 -11.371 -3.931 3.071 1.00 0.27 C ATOM 0 H ILE A 60 -11.341 -7.327 1.455 1.00 0.23 H new ATOM 0 HA ILE A 60 -14.006 -7.072 2.527 1.00 0.27 H new ATOM 0 HB ILE A 60 -12.192 -5.212 0.935 1.00 0.28 H new ATOM 0 HG12 ILE A 60 -12.915 -5.194 3.901 1.00 0.29 H new ATOM 0 HG13 ILE A 60 -11.528 -6.075 3.291 1.00 0.29 H new ATOM 0 HG21 ILE A 60 -13.689 -3.406 1.724 1.00 0.33 H new ATOM 0 HG22 ILE A 60 -14.569 -4.562 0.695 1.00 0.33 H new ATOM 0 HG23 ILE A 60 -14.763 -4.617 2.464 1.00 0.33 H new ATOM 0 HD11 ILE A 60 -10.867 -3.800 4.029 1.00 0.27 H new ATOM 0 HD12 ILE A 60 -10.629 -3.981 2.274 1.00 0.27 H new ATOM 0 HD13 ILE A 60 -12.037 -3.087 2.894 1.00 0.27 H new ATOM 938 N LEU A 61 -13.675 -6.957 -0.762 1.00 0.25 N ATOM 939 CA LEU A 61 -14.469 -7.112 -2.013 1.00 0.30 C ATOM 940 C LEU A 61 -15.086 -8.512 -2.048 1.00 0.33 C ATOM 941 O LEU A 61 -16.216 -8.694 -2.457 1.00 0.46 O ATOM 942 CB LEU A 61 -13.566 -6.919 -3.244 1.00 0.29 C ATOM 943 CG LEU A 61 -13.129 -5.451 -3.385 1.00 0.32 C ATOM 944 CD1 LEU A 61 -12.242 -5.322 -4.629 1.00 1.15 C ATOM 945 CD2 LEU A 61 -14.354 -4.523 -3.530 1.00 1.27 C ATOM 0 H LEU A 61 -12.673 -6.822 -0.896 1.00 0.25 H new ATOM 0 HA LEU A 61 -15.257 -6.359 -2.032 1.00 0.30 H new ATOM 0 HB2 LEU A 61 -12.686 -7.557 -3.157 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -14.099 -7.231 -4.142 1.00 0.29 H new ATOM 0 HG LEU A 61 -12.580 -5.155 -2.491 1.00 0.32 H new ATOM 0 HD11 LEU A 61 -11.924 -4.286 -4.743 1.00 1.15 H new ATOM 0 HD12 LEU A 61 -11.366 -5.961 -4.519 1.00 1.15 H new ATOM 0 HD13 LEU A 61 -12.805 -5.628 -5.511 1.00 1.15 H new ATOM 0 HD21 LEU A 61 -14.019 -3.491 -3.628 1.00 1.27 H new ATOM 0 HD22 LEU A 61 -14.922 -4.806 -4.416 1.00 1.27 H new ATOM 0 HD23 LEU A 61 -14.988 -4.616 -2.648 1.00 1.27 H new ATOM 957 N ALA A 62 -14.351 -9.503 -1.630 1.00 0.28 N ATOM 958 CA ALA A 62 -14.890 -10.892 -1.647 1.00 0.32 C ATOM 959 C ALA A 62 -16.240 -10.939 -0.924 1.00 0.37 C ATOM 960 O ALA A 62 -17.022 -11.849 -1.120 1.00 0.48 O ATOM 961 CB ALA A 62 -13.905 -11.828 -0.943 1.00 0.31 C ATOM 0 H ALA A 62 -13.399 -9.412 -1.277 1.00 0.28 H new ATOM 0 HA ALA A 62 -15.026 -11.210 -2.681 1.00 0.32 H new ATOM 0 HB1 ALA A 62 -14.298 -12.845 -0.954 1.00 0.31 H new ATOM 0 HB2 ALA A 62 -12.946 -11.803 -1.461 1.00 0.31 H new ATOM 0 HB3 ALA A 62 -13.769 -11.503 0.089 1.00 0.31 H new