USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=7 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 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -6.95! C(o=-7!,f=-7.6!) 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 -97:sc= 0.201 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 ASN : amide:sc= -0.154 K(o=-0.15,f=-2!) USER MOD Single : A 45 ASN : amide:sc= -0.153 X(o=-0.15,f=-0.057) USER MOD Single : A 46 ASN : amide:sc= -0.74 K(o=-0.74,f=-3.4!) USER MOD Single : A 48 LYS NZ :NH3+ -156:sc= -0.1 (180deg=-0.678) USER MOD Single : A 49 THR OG1 : rot -36:sc= -0.189! USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 273 N SER A 19 5.124 3.016 -5.073 1.00 0.49 N ATOM 274 CA SER A 19 4.154 1.890 -5.205 1.00 0.33 C ATOM 275 C SER A 19 3.488 1.611 -3.856 1.00 0.29 C ATOM 276 O SER A 19 2.290 1.417 -3.772 1.00 0.28 O ATOM 277 CB SER A 19 4.897 0.641 -5.676 1.00 0.41 C ATOM 278 OG SER A 19 3.973 -0.425 -5.844 1.00 0.80 O ATOM 0 HA SER A 19 3.386 2.159 -5.930 1.00 0.33 H new ATOM 0 HB2 SER A 19 5.410 0.843 -6.616 1.00 0.41 H new ATOM 0 HB3 SER A 19 5.661 0.363 -4.949 1.00 0.41 H new ATOM 0 HG SER A 19 4.449 -1.226 -6.148 1.00 0.80 H new ATOM 284 N LEU A 20 4.252 1.590 -2.800 1.00 0.31 N ATOM 285 CA LEU A 20 3.658 1.326 -1.460 1.00 0.32 C ATOM 286 C LEU A 20 2.621 2.406 -1.155 1.00 0.25 C ATOM 287 O LEU A 20 1.505 2.121 -0.771 1.00 0.23 O ATOM 288 CB LEU A 20 4.776 1.363 -0.403 1.00 0.41 C ATOM 289 CG LEU A 20 4.209 1.123 1.007 1.00 0.45 C ATOM 290 CD1 LEU A 20 3.646 -0.300 1.117 1.00 0.99 C ATOM 291 CD2 LEU A 20 5.331 1.313 2.034 1.00 1.09 C ATOM 0 H LEU A 20 5.260 1.744 -2.807 1.00 0.31 H new ATOM 0 HA LEU A 20 3.177 0.348 -1.446 1.00 0.32 H new ATOM 0 HB2 LEU A 20 5.524 0.604 -0.632 1.00 0.41 H new ATOM 0 HB3 LEU A 20 5.281 2.328 -0.436 1.00 0.41 H new ATOM 0 HG LEU A 20 3.405 1.833 1.199 1.00 0.45 H new ATOM 0 HD11 LEU A 20 3.248 -0.457 2.119 1.00 0.99 H new ATOM 0 HD12 LEU A 20 2.849 -0.434 0.385 1.00 0.99 H new ATOM 0 HD13 LEU A 20 4.440 -1.021 0.925 1.00 0.99 H new ATOM 0 HD21 LEU A 20 4.939 1.145 3.037 1.00 1.09 H new ATOM 0 HD22 LEU A 20 6.132 0.601 1.834 1.00 1.09 H new ATOM 0 HD23 LEU A 20 5.721 2.328 1.963 1.00 1.09 H new ATOM 303 N ALA A 21 2.988 3.645 -1.319 1.00 0.24 N ATOM 304 CA ALA A 21 2.040 4.751 -1.034 1.00 0.22 C ATOM 305 C ALA A 21 0.943 4.817 -2.107 1.00 0.18 C ATOM 306 O ALA A 21 -0.215 5.022 -1.807 1.00 0.19 O ATOM 307 CB ALA A 21 2.810 6.075 -1.000 1.00 0.27 C ATOM 0 H ALA A 21 3.910 3.939 -1.640 1.00 0.24 H new ATOM 0 HA ALA A 21 1.566 4.571 -0.069 1.00 0.22 H new ATOM 0 HB1 ALA A 21 2.120 6.892 -0.791 1.00 0.27 H new ATOM 0 HB2 ALA A 21 3.570 6.034 -0.220 1.00 0.27 H new ATOM 0 HB3 ALA A 21 3.289 6.242 -1.965 1.00 0.27 H new ATOM 313 N GLU A 22 1.298 4.660 -3.353 1.00 0.18 N ATOM 314 CA GLU A 22 0.272 4.730 -4.437 1.00 0.19 C ATOM 315 C GLU A 22 -0.763 3.626 -4.244 1.00 0.18 C ATOM 316 O GLU A 22 -1.944 3.830 -4.447 1.00 0.21 O ATOM 317 CB GLU A 22 0.949 4.562 -5.799 1.00 0.24 C ATOM 318 CG GLU A 22 -0.081 4.761 -6.915 1.00 0.50 C ATOM 319 CD GLU A 22 0.601 4.590 -8.276 1.00 0.68 C ATOM 320 OE1 GLU A 22 1.819 4.513 -8.301 1.00 1.15 O ATOM 321 OE2 GLU A 22 -0.105 4.544 -9.271 1.00 1.27 O ATOM 0 H GLU A 22 2.252 4.486 -3.669 1.00 0.18 H new ATOM 0 HA GLU A 22 -0.224 5.700 -4.395 1.00 0.19 H new ATOM 0 HB2 GLU A 22 1.759 5.284 -5.905 1.00 0.24 H new ATOM 0 HB3 GLU A 22 1.395 3.570 -5.875 1.00 0.24 H new ATOM 0 HG2 GLU A 22 -0.891 4.040 -6.809 1.00 0.50 H new ATOM 0 HG3 GLU A 22 -0.526 5.753 -6.841 1.00 0.50 H new ATOM 328 N ALA A 23 -0.336 2.457 -3.863 1.00 0.18 N ATOM 329 CA ALA A 23 -1.306 1.345 -3.671 1.00 0.19 C ATOM 330 C ALA A 23 -2.326 1.760 -2.611 1.00 0.15 C ATOM 331 O ALA A 23 -3.511 1.527 -2.750 1.00 0.16 O ATOM 332 CB ALA A 23 -0.558 0.094 -3.203 1.00 0.23 C ATOM 0 H ALA A 23 0.639 2.223 -3.677 1.00 0.18 H new ATOM 0 HA ALA A 23 -1.816 1.128 -4.609 1.00 0.19 H new ATOM 0 HB1 ALA A 23 -1.267 -0.722 -3.062 1.00 0.23 H new ATOM 0 HB2 ALA A 23 0.179 -0.191 -3.954 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -0.053 0.303 -2.260 1.00 0.23 H new ATOM 338 N LYS A 24 -1.877 2.385 -1.560 1.00 0.15 N ATOM 339 CA LYS A 24 -2.819 2.827 -0.496 1.00 0.18 C ATOM 340 C LYS A 24 -3.694 3.964 -1.031 1.00 0.19 C ATOM 341 O LYS A 24 -4.876 4.034 -0.755 1.00 0.26 O ATOM 342 CB LYS A 24 -2.018 3.335 0.703 1.00 0.22 C ATOM 343 CG LYS A 24 -1.273 2.171 1.354 1.00 0.21 C ATOM 344 CD LYS A 24 -0.475 2.688 2.551 1.00 0.27 C ATOM 345 CE LYS A 24 0.274 1.526 3.208 1.00 0.53 C ATOM 346 NZ LYS A 24 1.093 2.041 4.341 1.00 1.23 N ATOM 0 H LYS A 24 -0.896 2.609 -1.392 1.00 0.15 H new ATOM 0 HA LYS A 24 -3.449 1.990 -0.195 1.00 0.18 H new ATOM 0 HB2 LYS A 24 -1.310 4.099 0.382 1.00 0.22 H new ATOM 0 HB3 LYS A 24 -2.685 3.803 1.427 1.00 0.22 H new ATOM 0 HG2 LYS A 24 -1.980 1.407 1.676 1.00 0.21 H new ATOM 0 HG3 LYS A 24 -0.605 1.703 0.632 1.00 0.21 H new ATOM 0 HD2 LYS A 24 0.231 3.453 2.227 1.00 0.27 H new ATOM 0 HD3 LYS A 24 -1.144 3.157 3.272 1.00 0.27 H new ATOM 0 HE2 LYS A 24 -0.434 0.779 3.567 1.00 0.53 H new ATOM 0 HE3 LYS A 24 0.914 1.032 2.477 1.00 0.53 H new ATOM 0 HZ1 LYS A 24 1.602 1.252 4.788 1.00 1.23 H new ATOM 0 HZ2 LYS A 24 1.778 2.738 3.985 1.00 1.23 H new ATOM 0 HZ3 LYS A 24 0.471 2.493 5.042 1.00 1.23 H new ATOM 360 N VAL A 25 -3.120 4.863 -1.787 1.00 0.19 N ATOM 361 CA VAL A 25 -3.914 6.002 -2.331 1.00 0.23 C ATOM 362 C VAL A 25 -4.970 5.476 -3.303 1.00 0.24 C ATOM 363 O VAL A 25 -6.132 5.811 -3.212 1.00 0.27 O ATOM 364 CB VAL A 25 -2.972 6.965 -3.068 1.00 0.27 C ATOM 365 CG1 VAL A 25 -3.779 8.011 -3.848 1.00 0.34 C ATOM 366 CG2 VAL A 25 -2.078 7.672 -2.048 1.00 0.29 C ATOM 0 H VAL A 25 -2.135 4.857 -2.051 1.00 0.19 H new ATOM 0 HA VAL A 25 -4.409 6.525 -1.513 1.00 0.23 H new ATOM 0 HB VAL A 25 -2.362 6.397 -3.770 1.00 0.27 H new ATOM 0 HG11 VAL A 25 -3.097 8.686 -4.365 1.00 0.34 H new ATOM 0 HG12 VAL A 25 -4.415 7.510 -4.577 1.00 0.34 H new ATOM 0 HG13 VAL A 25 -4.399 8.582 -3.157 1.00 0.34 H new ATOM 0 HG21 VAL A 25 -1.407 8.357 -2.566 1.00 0.29 H new ATOM 0 HG22 VAL A 25 -2.698 8.231 -1.347 1.00 0.29 H new ATOM 0 HG23 VAL A 25 -1.492 6.932 -1.503 1.00 0.29 H new ATOM 376 N LEU A 26 -4.570 4.659 -4.234 1.00 0.22 N ATOM 377 CA LEU A 26 -5.546 4.115 -5.218 1.00 0.25 C ATOM 378 C LEU A 26 -6.543 3.208 -4.500 1.00 0.23 C ATOM 379 O LEU A 26 -7.722 3.208 -4.794 1.00 0.28 O ATOM 380 CB LEU A 26 -4.798 3.318 -6.296 1.00 0.26 C ATOM 381 CG LEU A 26 -3.947 4.259 -7.166 1.00 0.31 C ATOM 382 CD1 LEU A 26 -3.134 3.419 -8.157 1.00 0.73 C ATOM 383 CD2 LEU A 26 -4.852 5.241 -7.939 1.00 0.78 C ATOM 0 H LEU A 26 -3.608 4.343 -4.357 1.00 0.22 H new ATOM 0 HA LEU A 26 -6.085 4.937 -5.689 1.00 0.25 H new ATOM 0 HB2 LEU A 26 -4.159 2.570 -5.826 1.00 0.26 H new ATOM 0 HB3 LEU A 26 -5.512 2.781 -6.921 1.00 0.26 H new ATOM 0 HG LEU A 26 -3.278 4.834 -6.526 1.00 0.31 H new ATOM 0 HD11 LEU A 26 -2.527 4.077 -8.779 1.00 0.73 H new ATOM 0 HD12 LEU A 26 -2.485 2.737 -7.609 1.00 0.73 H new ATOM 0 HD13 LEU A 26 -3.812 2.845 -8.789 1.00 0.73 H new ATOM 0 HD21 LEU A 26 -4.235 5.900 -8.550 1.00 0.78 H new ATOM 0 HD22 LEU A 26 -5.531 4.681 -8.582 1.00 0.78 H new ATOM 0 HD23 LEU A 26 -5.430 5.837 -7.232 1.00 0.78 H new ATOM 395 N ALA A 27 -6.081 2.429 -3.566 1.00 0.18 N ATOM 396 CA ALA A 27 -7.000 1.518 -2.834 1.00 0.18 C ATOM 397 C ALA A 27 -7.974 2.335 -1.976 1.00 0.16 C ATOM 398 O ALA A 27 -9.142 2.017 -1.875 1.00 0.19 O ATOM 399 CB ALA A 27 -6.172 0.600 -1.934 1.00 0.20 C ATOM 0 H ALA A 27 -5.104 2.384 -3.277 1.00 0.18 H new ATOM 0 HA ALA A 27 -7.571 0.924 -3.548 1.00 0.18 H new ATOM 0 HB1 ALA A 27 -6.836 -0.073 -1.392 1.00 0.20 H new ATOM 0 HB2 ALA A 27 -5.483 0.016 -2.545 1.00 0.20 H new ATOM 0 HB3 ALA A 27 -5.606 1.202 -1.223 1.00 0.20 H new ATOM 405 N ASN A 28 -7.500 3.377 -1.349 1.00 0.15 N ATOM 406 CA ASN A 28 -8.391 4.208 -0.488 1.00 0.14 C ATOM 407 C ASN A 28 -9.540 4.796 -1.317 1.00 0.15 C ATOM 408 O ASN A 28 -10.669 4.863 -0.870 1.00 0.18 O ATOM 409 CB ASN A 28 -7.570 5.343 0.128 1.00 0.15 C ATOM 410 CG ASN A 28 -8.461 6.193 1.035 1.00 0.17 C ATOM 411 OD1 ASN A 28 -9.601 6.461 0.710 1.00 0.22 O ATOM 412 ND2 ASN A 28 -7.989 6.620 2.174 1.00 0.22 N ATOM 0 H ASN A 28 -6.530 3.690 -1.396 1.00 0.15 H new ATOM 0 HA ASN A 28 -8.814 3.583 0.299 1.00 0.14 H new ATOM 0 HB2 ASN A 28 -6.738 4.933 0.701 1.00 0.15 H new ATOM 0 HB3 ASN A 28 -7.141 5.962 -0.659 1.00 0.15 H new ATOM 0 HD21 ASN A 28 -8.577 7.179 2.792 1.00 0.22 H new ATOM 0 HD22 ASN A 28 -7.032 6.395 2.446 1.00 0.22 H new ATOM 419 N ARG A 29 -9.261 5.230 -2.516 1.00 0.18 N ATOM 420 CA ARG A 29 -10.333 5.827 -3.370 1.00 0.22 C ATOM 421 C ARG A 29 -11.388 4.773 -3.718 1.00 0.19 C ATOM 422 O ARG A 29 -12.560 5.075 -3.829 1.00 0.21 O ATOM 423 CB ARG A 29 -9.719 6.367 -4.666 1.00 0.31 C ATOM 424 CG ARG A 29 -8.702 7.480 -4.362 1.00 1.18 C ATOM 425 CD ARG A 29 -9.404 8.747 -3.855 1.00 1.46 C ATOM 426 NE ARG A 29 -10.600 9.044 -4.695 1.00 2.22 N ATOM 427 CZ ARG A 29 -11.520 9.862 -4.258 1.00 2.79 C ATOM 428 NH1 ARG A 29 -11.391 10.426 -3.088 1.00 2.95 N ATOM 429 NH2 ARG A 29 -12.571 10.113 -4.991 1.00 3.73 N ATOM 0 H ARG A 29 -8.336 5.198 -2.944 1.00 0.18 H new ATOM 0 HA ARG A 29 -10.806 6.638 -2.816 1.00 0.22 H new ATOM 0 HB2 ARG A 29 -9.229 5.558 -5.207 1.00 0.31 H new ATOM 0 HB3 ARG A 29 -10.506 6.753 -5.314 1.00 0.31 H new ATOM 0 HG2 ARG A 29 -7.990 7.131 -3.614 1.00 1.18 H new ATOM 0 HG3 ARG A 29 -8.132 7.712 -5.262 1.00 1.18 H new ATOM 0 HD2 ARG A 29 -9.704 8.614 -2.816 1.00 1.46 H new ATOM 0 HD3 ARG A 29 -8.713 9.590 -3.882 1.00 1.46 H new ATOM 0 HE ARG A 29 -10.700 8.608 -5.612 1.00 2.22 H new ATOM 0 HH11 ARG A 29 -10.571 10.228 -2.514 1.00 2.95 H new ATOM 0 HH12 ARG A 29 -12.110 11.065 -2.748 1.00 2.95 H new ATOM 0 HH21 ARG A 29 -12.673 9.670 -5.904 1.00 3.73 H new ATOM 0 HH22 ARG A 29 -13.290 10.752 -4.650 1.00 3.73 H new ATOM 443 N GLU A 30 -10.989 3.548 -3.912 1.00 0.21 N ATOM 444 CA GLU A 30 -11.983 2.498 -4.274 1.00 0.28 C ATOM 445 C GLU A 30 -13.036 2.372 -3.170 1.00 0.27 C ATOM 446 O GLU A 30 -14.210 2.217 -3.441 1.00 0.33 O ATOM 447 CB GLU A 30 -11.267 1.157 -4.448 1.00 0.37 C ATOM 448 CG GLU A 30 -10.405 1.198 -5.712 1.00 0.60 C ATOM 449 CD GLU A 30 -9.689 -0.143 -5.885 1.00 0.64 C ATOM 450 OE1 GLU A 30 -9.734 -0.940 -4.963 1.00 1.39 O ATOM 451 OE2 GLU A 30 -9.105 -0.349 -6.938 1.00 1.33 O ATOM 0 H GLU A 30 -10.023 3.228 -3.836 1.00 0.21 H new ATOM 0 HA GLU A 30 -12.473 2.777 -5.207 1.00 0.28 H new ATOM 0 HB2 GLU A 30 -10.645 0.949 -3.577 1.00 0.37 H new ATOM 0 HB3 GLU A 30 -11.996 0.350 -4.518 1.00 0.37 H new ATOM 0 HG2 GLU A 30 -11.027 1.405 -6.583 1.00 0.60 H new ATOM 0 HG3 GLU A 30 -9.676 2.005 -5.642 1.00 0.60 H new ATOM 458 N LEU A 31 -12.638 2.445 -1.930 1.00 0.23 N ATOM 459 CA LEU A 31 -13.639 2.332 -0.826 1.00 0.28 C ATOM 460 C LEU A 31 -14.650 3.462 -0.985 1.00 0.32 C ATOM 461 O LEU A 31 -15.847 3.262 -0.995 1.00 0.43 O ATOM 462 CB LEU A 31 -12.942 2.486 0.532 1.00 0.26 C ATOM 463 CG LEU A 31 -11.618 1.730 0.522 1.00 0.25 C ATOM 464 CD1 LEU A 31 -11.015 1.750 1.929 1.00 0.27 C ATOM 465 CD2 LEU A 31 -11.847 0.281 0.081 1.00 0.33 C ATOM 0 H LEU A 31 -11.671 2.577 -1.632 1.00 0.23 H new ATOM 0 HA LEU A 31 -14.128 1.359 -0.871 1.00 0.28 H new ATOM 0 HB2 LEU A 31 -12.767 3.541 0.744 1.00 0.26 H new ATOM 0 HB3 LEU A 31 -13.584 2.104 1.326 1.00 0.26 H new ATOM 0 HG LEU A 31 -10.933 2.209 -0.178 1.00 0.25 H new ATOM 0 HD11 LEU A 31 -10.068 1.210 1.927 1.00 0.27 H new ATOM 0 HD12 LEU A 31 -10.844 2.782 2.237 1.00 0.27 H new ATOM 0 HD13 LEU A 31 -11.703 1.272 2.627 1.00 0.27 H new ATOM 0 HD21 LEU A 31 -10.896 -0.252 0.076 1.00 0.33 H new ATOM 0 HD22 LEU A 31 -12.533 -0.206 0.774 1.00 0.33 H new ATOM 0 HD23 LEU A 31 -12.275 0.269 -0.922 1.00 0.33 H new ATOM 477 N ASP A 32 -14.146 4.651 -1.124 1.00 0.28 N ATOM 478 CA ASP A 32 -15.015 5.837 -1.304 1.00 0.35 C ATOM 479 C ASP A 32 -15.855 5.653 -2.569 1.00 0.42 C ATOM 480 O ASP A 32 -17.019 5.996 -2.614 1.00 0.54 O ATOM 481 CB ASP A 32 -14.122 7.071 -1.438 1.00 0.38 C ATOM 482 CG ASP A 32 -13.609 7.500 -0.058 1.00 0.54 C ATOM 483 OD1 ASP A 32 -14.207 7.104 0.930 1.00 1.14 O ATOM 484 OD2 ASP A 32 -12.625 8.218 -0.013 1.00 1.12 O ATOM 0 H ASP A 32 -13.146 4.853 -1.120 1.00 0.28 H new ATOM 0 HA ASP A 32 -15.683 5.959 -0.451 1.00 0.35 H new ATOM 0 HB2 ASP A 32 -13.281 6.852 -2.096 1.00 0.38 H new ATOM 0 HB3 ASP A 32 -14.681 7.886 -1.897 1.00 0.38 H new ATOM 489 N LYS A 33 -15.261 5.122 -3.600 1.00 0.38 N ATOM 490 CA LYS A 33 -16.003 4.917 -4.874 1.00 0.46 C ATOM 491 C LYS A 33 -17.199 3.992 -4.624 1.00 0.42 C ATOM 492 O LYS A 33 -18.313 4.291 -5.005 1.00 0.46 O ATOM 493 CB LYS A 33 -15.051 4.272 -5.885 1.00 0.58 C ATOM 494 CG LYS A 33 -15.759 4.043 -7.220 1.00 0.74 C ATOM 495 CD LYS A 33 -14.776 3.399 -8.199 1.00 1.34 C ATOM 496 CE LYS A 33 -15.469 3.163 -9.538 1.00 1.16 C ATOM 497 NZ LYS A 33 -14.450 2.840 -10.576 1.00 1.78 N ATOM 0 H LYS A 33 -14.287 4.819 -3.615 1.00 0.38 H new ATOM 0 HA LYS A 33 -16.368 5.869 -5.259 1.00 0.46 H new ATOM 0 HB2 LYS A 33 -14.181 4.912 -6.033 1.00 0.58 H new ATOM 0 HB3 LYS A 33 -14.685 3.323 -5.494 1.00 0.58 H new ATOM 0 HG2 LYS A 33 -16.628 3.400 -7.080 1.00 0.74 H new ATOM 0 HG3 LYS A 33 -16.124 4.989 -7.620 1.00 0.74 H new ATOM 0 HD2 LYS A 33 -13.908 4.044 -8.336 1.00 1.34 H new ATOM 0 HD3 LYS A 33 -14.411 2.455 -7.795 1.00 1.34 H new ATOM 0 HE2 LYS A 33 -16.185 2.346 -9.450 1.00 1.16 H new ATOM 0 HE3 LYS A 33 -16.032 4.050 -9.829 1.00 1.16 H new ATOM 0 HZ1 LYS A 33 -14.923 2.679 -11.488 1.00 1.78 H new ATOM 0 HZ2 LYS A 33 -13.783 3.633 -10.666 1.00 1.78 H new ATOM 0 HZ3 LYS A 33 -13.932 1.982 -10.299 1.00 1.78 H new ATOM 511 N TYR A 34 -16.983 2.877 -3.980 1.00 0.36 N ATOM 512 CA TYR A 34 -18.117 1.949 -3.703 1.00 0.37 C ATOM 513 C TYR A 34 -19.050 2.572 -2.660 1.00 0.33 C ATOM 514 O TYR A 34 -20.256 2.466 -2.755 1.00 0.55 O ATOM 515 CB TYR A 34 -17.583 0.613 -3.182 1.00 0.40 C ATOM 516 CG TYR A 34 -16.878 -0.123 -4.303 1.00 0.59 C ATOM 517 CD1 TYR A 34 -17.610 -0.576 -5.408 1.00 1.03 C ATOM 518 CD2 TYR A 34 -15.498 -0.354 -4.237 1.00 1.10 C ATOM 519 CE1 TYR A 34 -16.963 -1.257 -6.445 1.00 1.16 C ATOM 520 CE2 TYR A 34 -14.852 -1.035 -5.274 1.00 1.25 C ATOM 521 CZ TYR A 34 -15.584 -1.487 -6.378 1.00 0.99 C ATOM 522 OH TYR A 34 -14.946 -2.159 -7.402 1.00 1.20 O ATOM 0 H TYR A 34 -16.074 2.569 -3.635 1.00 0.36 H new ATOM 0 HA TYR A 34 -18.670 1.777 -4.626 1.00 0.37 H new ATOM 0 HB2 TYR A 34 -16.894 0.783 -2.355 1.00 0.40 H new ATOM 0 HB3 TYR A 34 -18.403 0.008 -2.795 1.00 0.40 H new ATOM 0 HD1 TYR A 34 -18.674 -0.400 -5.460 1.00 1.03 H new ATOM 0 HD2 TYR A 34 -14.933 -0.006 -3.385 1.00 1.10 H new ATOM 0 HE1 TYR A 34 -17.528 -1.605 -7.297 1.00 1.16 H new ATOM 0 HE2 TYR A 34 -13.788 -1.212 -5.223 1.00 1.25 H new ATOM 0 HH TYR A 34 -13.990 -2.233 -7.199 1.00 1.20 H new ATOM 532 N GLY A 35 -18.495 3.222 -1.665 1.00 0.24 N ATOM 533 CA GLY A 35 -19.336 3.861 -0.600 1.00 0.31 C ATOM 534 C GLY A 35 -19.171 3.092 0.714 1.00 0.31 C ATOM 535 O GLY A 35 -20.046 3.089 1.557 1.00 0.36 O ATOM 0 H GLY A 35 -17.489 3.339 -1.543 1.00 0.24 H new ATOM 0 HA2 GLY A 35 -19.040 4.901 -0.464 1.00 0.31 H new ATOM 0 HA3 GLY A 35 -20.383 3.864 -0.902 1.00 0.31 H new ATOM 539 N VAL A 36 -18.053 2.445 0.896 1.00 0.33 N ATOM 540 CA VAL A 36 -17.826 1.680 2.158 1.00 0.38 C ATOM 541 C VAL A 36 -17.568 2.663 3.307 1.00 0.42 C ATOM 542 O VAL A 36 -17.332 3.835 3.090 1.00 0.45 O ATOM 543 CB VAL A 36 -16.613 0.753 1.985 1.00 0.41 C ATOM 544 CG1 VAL A 36 -16.679 -0.390 3.002 1.00 0.71 C ATOM 545 CG2 VAL A 36 -16.619 0.174 0.570 1.00 0.66 C ATOM 0 H VAL A 36 -17.285 2.412 0.226 1.00 0.33 H new ATOM 0 HA VAL A 36 -18.706 1.079 2.386 1.00 0.38 H new ATOM 0 HB VAL A 36 -15.699 1.323 2.148 1.00 0.41 H new ATOM 0 HG11 VAL A 36 -15.816 -1.042 2.873 1.00 0.71 H new ATOM 0 HG12 VAL A 36 -16.675 0.021 4.012 1.00 0.71 H new ATOM 0 HG13 VAL A 36 -17.593 -0.963 2.847 1.00 0.71 H new ATOM 0 HG21 VAL A 36 -15.760 -0.485 0.443 1.00 0.66 H new ATOM 0 HG22 VAL A 36 -17.537 -0.392 0.413 1.00 0.66 H new ATOM 0 HG23 VAL A 36 -16.565 0.986 -0.155 1.00 0.66 H new ATOM 555 N SER A 37 -17.614 2.196 4.525 1.00 0.55 N ATOM 556 CA SER A 37 -17.374 3.105 5.680 1.00 0.64 C ATOM 557 C SER A 37 -15.972 3.712 5.569 1.00 0.50 C ATOM 558 O SER A 37 -15.117 3.203 4.872 1.00 0.93 O ATOM 559 CB SER A 37 -17.484 2.313 6.985 1.00 0.96 C ATOM 560 OG SER A 37 -16.387 1.416 7.084 1.00 1.56 O ATOM 0 H SER A 37 -17.807 1.225 4.769 1.00 0.55 H new ATOM 0 HA SER A 37 -18.117 3.902 5.675 1.00 0.64 H new ATOM 0 HB2 SER A 37 -17.491 2.993 7.837 1.00 0.96 H new ATOM 0 HB3 SER A 37 -18.423 1.761 7.011 1.00 0.96 H new ATOM 0 HG SER A 37 -16.661 0.528 6.772 1.00 1.56 H new ATOM 566 N ASP A 38 -15.734 4.806 6.244 1.00 0.43 N ATOM 567 CA ASP A 38 -14.394 5.463 6.175 1.00 0.37 C ATOM 568 C ASP A 38 -13.475 4.887 7.256 1.00 0.54 C ATOM 569 O ASP A 38 -12.432 5.430 7.547 1.00 1.41 O ATOM 570 CB ASP A 38 -14.556 6.969 6.396 1.00 0.53 C ATOM 571 CG ASP A 38 -15.159 7.221 7.778 1.00 1.52 C ATOM 572 OD1 ASP A 38 -15.752 6.303 8.322 1.00 2.35 O ATOM 573 OD2 ASP A 38 -15.018 8.329 8.272 1.00 2.16 O ATOM 0 H ASP A 38 -16.413 5.275 6.843 1.00 0.43 H new ATOM 0 HA ASP A 38 -13.954 5.279 5.195 1.00 0.37 H new ATOM 0 HB2 ASP A 38 -13.589 7.465 6.314 1.00 0.53 H new ATOM 0 HB3 ASP A 38 -15.199 7.393 5.625 1.00 0.53 H new ATOM 578 N TYR A 39 -13.854 3.794 7.856 1.00 0.42 N ATOM 579 CA TYR A 39 -12.995 3.186 8.914 1.00 0.33 C ATOM 580 C TYR A 39 -11.902 2.321 8.265 1.00 0.25 C ATOM 581 O TYR A 39 -10.749 2.364 8.648 1.00 0.26 O ATOM 582 CB TYR A 39 -13.865 2.311 9.823 1.00 0.44 C ATOM 583 CG TYR A 39 -12.985 1.516 10.759 1.00 0.57 C ATOM 584 CD1 TYR A 39 -12.518 0.258 10.366 1.00 1.19 C ATOM 585 CD2 TYR A 39 -12.630 2.038 12.008 1.00 1.35 C ATOM 586 CE1 TYR A 39 -11.697 -0.482 11.221 1.00 1.30 C ATOM 587 CE2 TYR A 39 -11.806 1.298 12.865 1.00 1.51 C ATOM 588 CZ TYR A 39 -11.340 0.037 12.471 1.00 1.02 C ATOM 589 OH TYR A 39 -10.528 -0.694 13.315 1.00 1.27 O ATOM 0 H TYR A 39 -14.721 3.294 7.661 1.00 0.42 H new ATOM 0 HA TYR A 39 -12.524 3.976 9.499 1.00 0.33 H new ATOM 0 HB2 TYR A 39 -14.551 2.935 10.396 1.00 0.44 H new ATOM 0 HB3 TYR A 39 -14.474 1.637 9.221 1.00 0.44 H new ATOM 0 HD1 TYR A 39 -12.792 -0.142 9.401 1.00 1.19 H new ATOM 0 HD2 TYR A 39 -12.991 3.010 12.310 1.00 1.35 H new ATOM 0 HE1 TYR A 39 -11.338 -1.454 10.917 1.00 1.30 H new ATOM 0 HE2 TYR A 39 -11.530 1.699 13.829 1.00 1.51 H new ATOM 0 HH TYR A 39 -10.376 -0.189 14.141 1.00 1.27 H new ATOM 599 N TYR A 40 -12.268 1.521 7.301 1.00 0.25 N ATOM 600 CA TYR A 40 -11.277 0.625 6.631 1.00 0.23 C ATOM 601 C TYR A 40 -10.167 1.433 5.952 1.00 0.19 C ATOM 602 O TYR A 40 -9.037 0.993 5.878 1.00 0.19 O ATOM 603 CB TYR A 40 -11.991 -0.220 5.574 1.00 0.29 C ATOM 604 CG TYR A 40 -13.064 -1.061 6.232 1.00 0.29 C ATOM 605 CD1 TYR A 40 -12.708 -2.046 7.162 1.00 0.66 C ATOM 606 CD2 TYR A 40 -14.413 -0.858 5.911 1.00 0.80 C ATOM 607 CE1 TYR A 40 -13.700 -2.827 7.769 1.00 0.76 C ATOM 608 CE2 TYR A 40 -15.404 -1.638 6.518 1.00 0.94 C ATOM 609 CZ TYR A 40 -15.047 -2.622 7.447 1.00 0.70 C ATOM 610 OH TYR A 40 -16.023 -3.392 8.046 1.00 0.93 O ATOM 0 H TYR A 40 -13.221 1.448 6.944 1.00 0.25 H new ATOM 0 HA TYR A 40 -10.828 -0.013 7.392 1.00 0.23 H new ATOM 0 HB2 TYR A 40 -12.435 0.426 4.817 1.00 0.29 H new ATOM 0 HB3 TYR A 40 -11.274 -0.863 5.063 1.00 0.29 H new ATOM 0 HD1 TYR A 40 -11.669 -2.203 7.411 1.00 0.66 H new ATOM 0 HD2 TYR A 40 -14.688 -0.099 5.194 1.00 0.80 H new ATOM 0 HE1 TYR A 40 -13.426 -3.587 8.485 1.00 0.76 H new ATOM 0 HE2 TYR A 40 -16.443 -1.481 6.270 1.00 0.94 H new ATOM 0 HH TYR A 40 -16.904 -3.121 7.713 1.00 0.93 H new ATOM 620 N LYS A 41 -10.463 2.596 5.443 1.00 0.18 N ATOM 621 CA LYS A 41 -9.402 3.383 4.766 1.00 0.17 C ATOM 622 C LYS A 41 -8.296 3.661 5.778 1.00 0.16 C ATOM 623 O LYS A 41 -7.123 3.599 5.472 1.00 0.17 O ATOM 624 CB LYS A 41 -9.993 4.699 4.227 1.00 0.22 C ATOM 625 CG LYS A 41 -10.149 5.722 5.362 1.00 0.79 C ATOM 626 CD LYS A 41 -11.085 6.854 4.925 1.00 1.17 C ATOM 627 CE LYS A 41 -10.415 7.686 3.829 1.00 1.68 C ATOM 628 NZ LYS A 41 -11.204 8.929 3.596 1.00 2.14 N ATOM 0 H LYS A 41 -11.386 3.030 5.467 1.00 0.18 H new ATOM 0 HA LYS A 41 -8.993 2.828 3.922 1.00 0.17 H new ATOM 0 HB2 LYS A 41 -9.345 5.105 3.450 1.00 0.22 H new ATOM 0 HB3 LYS A 41 -10.962 4.508 3.766 1.00 0.22 H new ATOM 0 HG2 LYS A 41 -10.547 5.233 6.251 1.00 0.79 H new ATOM 0 HG3 LYS A 41 -9.175 6.129 5.632 1.00 0.79 H new ATOM 0 HD2 LYS A 41 -12.024 6.440 4.558 1.00 1.17 H new ATOM 0 HD3 LYS A 41 -11.328 7.487 5.778 1.00 1.17 H new ATOM 0 HE2 LYS A 41 -9.396 7.939 4.121 1.00 1.68 H new ATOM 0 HE3 LYS A 41 -10.348 7.107 2.908 1.00 1.68 H new ATOM 0 HZ1 LYS A 41 -10.749 9.495 2.851 1.00 2.14 H new ATOM 0 HZ2 LYS A 41 -12.168 8.677 3.299 1.00 2.14 H new ATOM 0 HZ3 LYS A 41 -11.246 9.483 4.475 1.00 2.14 H new ATOM 642 N ASN A 42 -8.672 3.957 6.988 1.00 0.19 N ATOM 643 CA ASN A 42 -7.653 4.228 8.026 1.00 0.21 C ATOM 644 C ASN A 42 -6.820 2.965 8.247 1.00 0.18 C ATOM 645 O ASN A 42 -5.619 3.021 8.420 1.00 0.19 O ATOM 646 CB ASN A 42 -8.342 4.633 9.333 1.00 0.25 C ATOM 647 CG ASN A 42 -7.289 4.913 10.406 1.00 0.32 C ATOM 648 OD1 ASN A 42 -6.129 5.107 10.100 1.00 1.12 O ATOM 649 ND2 ASN A 42 -7.646 4.945 11.663 1.00 1.16 N ATOM 0 H ASN A 42 -9.641 4.022 7.300 1.00 0.19 H new ATOM 0 HA ASN A 42 -7.004 5.042 7.702 1.00 0.21 H new ATOM 0 HB2 ASN A 42 -8.956 5.519 9.172 1.00 0.25 H new ATOM 0 HB3 ASN A 42 -9.010 3.838 9.664 1.00 0.25 H new ATOM 0 HD21 ASN A 42 -6.951 5.133 12.386 1.00 1.16 H new ATOM 0 HD22 ASN A 42 -8.619 4.782 11.921 1.00 1.16 H new ATOM 656 N LEU A 43 -7.456 1.825 8.245 1.00 0.16 N ATOM 657 CA LEU A 43 -6.712 0.552 8.457 1.00 0.16 C ATOM 658 C LEU A 43 -5.658 0.390 7.356 1.00 0.14 C ATOM 659 O LEU A 43 -4.530 0.024 7.616 1.00 0.17 O ATOM 660 CB LEU A 43 -7.705 -0.619 8.430 1.00 0.17 C ATOM 661 CG LEU A 43 -6.970 -1.949 8.647 1.00 0.20 C ATOM 662 CD1 LEU A 43 -6.251 -1.944 10.009 1.00 0.63 C ATOM 663 CD2 LEU A 43 -7.991 -3.093 8.613 1.00 0.63 C ATOM 0 H LEU A 43 -8.461 1.721 8.105 1.00 0.16 H new ATOM 0 HA LEU A 43 -6.208 0.567 9.423 1.00 0.16 H new ATOM 0 HB2 LEU A 43 -8.459 -0.482 9.205 1.00 0.17 H new ATOM 0 HB3 LEU A 43 -8.229 -0.638 7.475 1.00 0.17 H new ATOM 0 HG LEU A 43 -6.229 -2.084 7.859 1.00 0.20 H new ATOM 0 HD11 LEU A 43 -5.734 -2.893 10.151 1.00 0.63 H new ATOM 0 HD12 LEU A 43 -5.528 -1.129 10.036 1.00 0.63 H new ATOM 0 HD13 LEU A 43 -6.982 -1.807 10.806 1.00 0.63 H new ATOM 0 HD21 LEU A 43 -7.479 -4.043 8.766 1.00 0.63 H new ATOM 0 HD22 LEU A 43 -8.728 -2.947 9.403 1.00 0.63 H new ATOM 0 HD23 LEU A 43 -8.493 -3.104 7.646 1.00 0.63 H new ATOM 675 N ILE A 44 -6.009 0.674 6.128 1.00 0.13 N ATOM 676 CA ILE A 44 -5.018 0.554 5.018 1.00 0.13 C ATOM 677 C ILE A 44 -3.841 1.495 5.279 1.00 0.14 C ATOM 678 O ILE A 44 -2.697 1.153 5.044 1.00 0.15 O ATOM 679 CB ILE A 44 -5.691 0.907 3.688 1.00 0.16 C ATOM 680 CG1 ILE A 44 -6.683 -0.202 3.326 1.00 0.33 C ATOM 681 CG2 ILE A 44 -4.639 1.034 2.581 1.00 0.14 C ATOM 682 CD1 ILE A 44 -7.551 0.224 2.142 1.00 0.38 C ATOM 0 H ILE A 44 -6.939 0.984 5.847 1.00 0.13 H new ATOM 0 HA ILE A 44 -4.649 -0.470 4.967 1.00 0.13 H new ATOM 0 HB ILE A 44 -6.213 1.859 3.787 1.00 0.16 H new ATOM 0 HG12 ILE A 44 -6.142 -1.116 3.078 1.00 0.33 H new ATOM 0 HG13 ILE A 44 -7.315 -0.428 4.185 1.00 0.33 H new ATOM 0 HG21 ILE A 44 -5.129 1.285 1.640 1.00 0.14 H new ATOM 0 HG22 ILE A 44 -3.930 1.820 2.842 1.00 0.14 H new ATOM 0 HG23 ILE A 44 -4.109 0.088 2.473 1.00 0.14 H new ATOM 0 HD11 ILE A 44 -8.251 -0.575 1.897 1.00 0.38 H new ATOM 0 HD12 ILE A 44 -8.106 1.125 2.403 1.00 0.38 H new ATOM 0 HD13 ILE A 44 -6.916 0.427 1.280 1.00 0.38 H new ATOM 694 N ASN A 45 -4.107 2.674 5.762 1.00 0.15 N ATOM 695 CA ASN A 45 -3.000 3.629 6.035 1.00 0.19 C ATOM 696 C ASN A 45 -2.147 3.086 7.182 1.00 0.20 C ATOM 697 O ASN A 45 -1.004 3.461 7.352 1.00 0.28 O ATOM 698 CB ASN A 45 -3.589 4.984 6.427 1.00 0.22 C ATOM 699 CG ASN A 45 -4.245 5.625 5.203 1.00 0.65 C ATOM 700 OD1 ASN A 45 -5.408 5.972 5.235 1.00 1.46 O ATOM 701 ND2 ASN A 45 -3.542 5.796 4.116 1.00 0.94 N ATOM 0 H ASN A 45 -5.042 3.018 5.980 1.00 0.15 H new ATOM 0 HA ASN A 45 -2.382 3.749 5.145 1.00 0.19 H new ATOM 0 HB2 ASN A 45 -4.323 4.857 7.223 1.00 0.22 H new ATOM 0 HB3 ASN A 45 -2.806 5.635 6.816 1.00 0.22 H new ATOM 0 HD21 ASN A 45 -3.970 6.221 3.294 1.00 0.94 H new ATOM 0 HD22 ASN A 45 -2.565 5.504 4.089 1.00 0.94 H new ATOM 708 N ASN A 46 -2.696 2.198 7.971 1.00 0.17 N ATOM 709 CA ASN A 46 -1.928 1.614 9.116 1.00 0.22 C ATOM 710 C ASN A 46 -1.384 0.235 8.724 1.00 0.24 C ATOM 711 O ASN A 46 -0.851 -0.486 9.546 1.00 0.27 O ATOM 712 CB ASN A 46 -2.858 1.464 10.322 1.00 0.24 C ATOM 713 CG ASN A 46 -2.037 1.095 11.558 1.00 0.41 C ATOM 714 OD1 ASN A 46 -0.824 1.160 11.538 1.00 1.10 O ATOM 715 ND2 ASN A 46 -2.651 0.705 12.641 1.00 1.22 N ATOM 0 H ASN A 46 -3.649 1.849 7.872 1.00 0.17 H new ATOM 0 HA ASN A 46 -1.097 2.273 9.368 1.00 0.22 H new ATOM 0 HB2 ASN A 46 -3.398 2.395 10.496 1.00 0.24 H new ATOM 0 HB3 ASN A 46 -3.604 0.694 10.125 1.00 0.24 H new ATOM 0 HD21 ASN A 46 -2.113 0.455 13.470 1.00 1.22 H new ATOM 0 HD22 ASN A 46 -3.669 0.650 12.658 1.00 1.22 H new ATOM 722 N ALA A 47 -1.516 -0.143 7.481 1.00 0.24 N ATOM 723 CA ALA A 47 -1.008 -1.478 7.048 1.00 0.30 C ATOM 724 C ALA A 47 0.509 -1.546 7.250 1.00 0.51 C ATOM 725 O ALA A 47 1.229 -0.619 6.937 1.00 1.49 O ATOM 726 CB ALA A 47 -1.333 -1.690 5.569 1.00 0.21 C ATOM 0 H ALA A 47 -1.953 0.414 6.747 1.00 0.24 H new ATOM 0 HA ALA A 47 -1.486 -2.255 7.644 1.00 0.30 H new ATOM 0 HB1 ALA A 47 -0.963 -2.665 5.251 1.00 0.21 H new ATOM 0 HB2 ALA A 47 -2.412 -1.647 5.424 1.00 0.21 H new ATOM 0 HB3 ALA A 47 -0.856 -0.910 4.976 1.00 0.21 H new ATOM 732 N LYS A 48 1.001 -2.643 7.770 1.00 0.60 N ATOM 733 CA LYS A 48 2.475 -2.780 7.990 1.00 0.53 C ATOM 734 C LYS A 48 3.126 -3.414 6.754 1.00 0.42 C ATOM 735 O LYS A 48 4.329 -3.578 6.694 1.00 0.51 O ATOM 736 CB LYS A 48 2.743 -3.642 9.245 1.00 0.68 C ATOM 737 CG LYS A 48 1.606 -4.650 9.465 1.00 1.13 C ATOM 738 CD LYS A 48 1.485 -5.578 8.256 1.00 1.72 C ATOM 739 CE LYS A 48 0.488 -6.695 8.571 1.00 2.29 C ATOM 740 NZ LYS A 48 1.038 -7.562 9.651 1.00 2.97 N ATOM 0 H LYS A 48 0.445 -3.451 8.052 1.00 0.60 H new ATOM 0 HA LYS A 48 2.910 -1.793 8.148 1.00 0.53 H new ATOM 0 HB2 LYS A 48 3.689 -4.172 9.133 1.00 0.68 H new ATOM 0 HB3 LYS A 48 2.840 -2.999 10.120 1.00 0.68 H new ATOM 0 HG2 LYS A 48 1.797 -5.235 10.365 1.00 1.13 H new ATOM 0 HG3 LYS A 48 0.666 -4.121 9.623 1.00 1.13 H new ATOM 0 HD2 LYS A 48 1.154 -5.015 7.383 1.00 1.72 H new ATOM 0 HD3 LYS A 48 2.458 -6.003 8.011 1.00 1.72 H new ATOM 0 HE2 LYS A 48 -0.466 -6.269 8.882 1.00 2.29 H new ATOM 0 HE3 LYS A 48 0.295 -7.288 7.677 1.00 2.29 H new ATOM 0 HZ1 LYS A 48 0.603 -8.505 9.594 1.00 2.97 H new ATOM 0 HZ2 LYS A 48 2.068 -7.648 9.536 1.00 2.97 H new ATOM 0 HZ3 LYS A 48 0.827 -7.139 10.577 1.00 2.97 H new ATOM 754 N THR A 49 2.350 -3.765 5.765 1.00 0.35 N ATOM 755 CA THR A 49 2.942 -4.376 4.540 1.00 0.42 C ATOM 756 C THR A 49 1.965 -4.244 3.368 1.00 0.62 C ATOM 757 O THR A 49 0.763 -4.233 3.544 1.00 1.59 O ATOM 758 CB THR A 49 3.240 -5.857 4.801 1.00 0.45 C ATOM 759 OG1 THR A 49 3.805 -6.002 6.096 1.00 0.57 O ATOM 760 CG2 THR A 49 4.227 -6.373 3.753 1.00 0.48 C ATOM 0 H THR A 49 1.336 -3.656 5.751 1.00 0.35 H new ATOM 0 HA THR A 49 3.868 -3.858 4.291 1.00 0.42 H new ATOM 0 HB THR A 49 2.315 -6.431 4.740 1.00 0.45 H new ATOM 0 HG1 THR A 49 4.386 -5.236 6.287 1.00 0.57 H new ATOM 0 HG21 THR A 49 4.438 -7.426 3.939 1.00 0.48 H new ATOM 0 HG22 THR A 49 3.794 -6.260 2.759 1.00 0.48 H new ATOM 0 HG23 THR A 49 5.153 -5.801 3.813 1.00 0.48 H new ATOM 768 N VAL A 50 2.477 -4.150 2.170 1.00 0.44 N ATOM 769 CA VAL A 50 1.588 -4.029 0.977 1.00 0.33 C ATOM 770 C VAL A 50 0.873 -5.358 0.734 1.00 0.37 C ATOM 771 O VAL A 50 -0.192 -5.401 0.152 1.00 0.40 O ATOM 772 CB VAL A 50 2.431 -3.663 -0.242 1.00 0.42 C ATOM 773 CG1 VAL A 50 3.577 -4.663 -0.394 1.00 0.47 C ATOM 774 CG2 VAL A 50 1.562 -3.685 -1.504 1.00 0.44 C ATOM 0 H VAL A 50 3.476 -4.152 1.965 1.00 0.44 H new ATOM 0 HA VAL A 50 0.844 -3.251 1.150 1.00 0.33 H new ATOM 0 HB VAL A 50 2.838 -2.661 -0.105 1.00 0.42 H new ATOM 0 HG11 VAL A 50 4.177 -4.399 -1.265 1.00 0.47 H new ATOM 0 HG12 VAL A 50 4.202 -4.638 0.498 1.00 0.47 H new ATOM 0 HG13 VAL A 50 3.170 -5.666 -0.524 1.00 0.47 H new ATOM 0 HG21 VAL A 50 2.171 -3.423 -2.369 1.00 0.44 H new ATOM 0 HG22 VAL A 50 1.146 -4.683 -1.642 1.00 0.44 H new ATOM 0 HG23 VAL A 50 0.750 -2.965 -1.400 1.00 0.44 H new ATOM 784 N GLU A 51 1.446 -6.441 1.176 1.00 0.43 N ATOM 785 CA GLU A 51 0.792 -7.760 0.970 1.00 0.53 C ATOM 786 C GLU A 51 -0.570 -7.727 1.657 1.00 0.49 C ATOM 787 O GLU A 51 -1.552 -8.228 1.149 1.00 0.62 O ATOM 788 CB GLU A 51 1.656 -8.867 1.583 1.00 0.66 C ATOM 789 CG GLU A 51 2.931 -9.041 0.755 1.00 1.57 C ATOM 790 CD GLU A 51 3.808 -10.124 1.384 1.00 1.95 C ATOM 791 OE1 GLU A 51 3.641 -11.278 1.024 1.00 2.14 O ATOM 792 OE2 GLU A 51 4.633 -9.781 2.215 1.00 2.64 O ATOM 0 H GLU A 51 2.338 -6.469 1.670 1.00 0.43 H new ATOM 0 HA GLU A 51 0.672 -7.961 -0.095 1.00 0.53 H new ATOM 0 HB2 GLU A 51 1.910 -8.615 2.613 1.00 0.66 H new ATOM 0 HB3 GLU A 51 1.099 -9.803 1.612 1.00 0.66 H new ATOM 0 HG2 GLU A 51 2.677 -9.314 -0.269 1.00 1.57 H new ATOM 0 HG3 GLU A 51 3.477 -8.099 0.708 1.00 1.57 H new ATOM 799 N GLY A 52 -0.636 -7.130 2.810 1.00 0.40 N ATOM 800 CA GLY A 52 -1.933 -7.045 3.531 1.00 0.41 C ATOM 801 C GLY A 52 -2.823 -5.993 2.860 1.00 0.31 C ATOM 802 O GLY A 52 -4.034 -6.052 2.943 1.00 0.35 O ATOM 0 H GLY A 52 0.154 -6.696 3.286 1.00 0.40 H new ATOM 0 HA2 GLY A 52 -2.430 -8.015 3.523 1.00 0.41 H new ATOM 0 HA3 GLY A 52 -1.764 -6.781 4.575 1.00 0.41 H new ATOM 806 N VAL A 53 -2.239 -5.019 2.205 1.00 0.22 N ATOM 807 CA VAL A 53 -3.066 -3.963 1.550 1.00 0.15 C ATOM 808 C VAL A 53 -3.944 -4.580 0.448 1.00 0.14 C ATOM 809 O VAL A 53 -5.132 -4.336 0.386 1.00 0.17 O ATOM 810 CB VAL A 53 -2.143 -2.894 0.951 1.00 0.14 C ATOM 811 CG1 VAL A 53 -2.953 -1.939 0.065 1.00 0.19 C ATOM 812 CG2 VAL A 53 -1.488 -2.101 2.085 1.00 0.14 C ATOM 0 H VAL A 53 -1.230 -4.911 2.097 1.00 0.22 H new ATOM 0 HA VAL A 53 -3.717 -3.504 2.294 1.00 0.15 H new ATOM 0 HB VAL A 53 -1.376 -3.379 0.346 1.00 0.14 H new ATOM 0 HG11 VAL A 53 -2.290 -1.183 -0.356 1.00 0.19 H new ATOM 0 HG12 VAL A 53 -3.422 -2.501 -0.743 1.00 0.19 H new ATOM 0 HG13 VAL A 53 -3.724 -1.453 0.663 1.00 0.19 H new ATOM 0 HG21 VAL A 53 -0.831 -1.340 1.664 1.00 0.14 H new ATOM 0 HG22 VAL A 53 -2.260 -1.622 2.687 1.00 0.14 H new ATOM 0 HG23 VAL A 53 -0.906 -2.776 2.712 1.00 0.14 H new ATOM 822 N LYS A 54 -3.373 -5.365 -0.427 1.00 0.18 N ATOM 823 CA LYS A 54 -4.191 -5.973 -1.521 1.00 0.21 C ATOM 824 C LYS A 54 -5.141 -7.029 -0.943 1.00 0.20 C ATOM 825 O LYS A 54 -6.236 -7.226 -1.433 1.00 0.21 O ATOM 826 CB LYS A 54 -3.265 -6.618 -2.560 1.00 0.26 C ATOM 827 CG LYS A 54 -2.583 -7.849 -1.960 1.00 0.30 C ATOM 828 CD LYS A 54 -1.484 -8.338 -2.905 1.00 0.78 C ATOM 829 CE LYS A 54 -0.973 -9.699 -2.433 1.00 1.14 C ATOM 830 NZ LYS A 54 -0.002 -10.236 -3.427 1.00 1.73 N ATOM 0 H LYS A 54 -2.383 -5.611 -0.433 1.00 0.18 H new ATOM 0 HA LYS A 54 -4.782 -5.192 -2.000 1.00 0.21 H new ATOM 0 HB2 LYS A 54 -3.838 -6.903 -3.442 1.00 0.26 H new ATOM 0 HB3 LYS A 54 -2.514 -5.899 -2.886 1.00 0.26 H new ATOM 0 HG2 LYS A 54 -2.157 -7.603 -0.987 1.00 0.30 H new ATOM 0 HG3 LYS A 54 -3.315 -8.640 -1.797 1.00 0.30 H new ATOM 0 HD2 LYS A 54 -1.871 -8.416 -3.921 1.00 0.78 H new ATOM 0 HD3 LYS A 54 -0.665 -7.619 -2.930 1.00 0.78 H new ATOM 0 HE2 LYS A 54 -0.496 -9.602 -1.458 1.00 1.14 H new ATOM 0 HE3 LYS A 54 -1.807 -10.391 -2.312 1.00 1.14 H new ATOM 0 HZ1 LYS A 54 0.346 -11.162 -3.107 1.00 1.73 H new ATOM 0 HZ2 LYS A 54 -0.472 -10.343 -4.349 1.00 1.73 H new ATOM 0 HZ3 LYS A 54 0.798 -9.579 -3.521 1.00 1.73 H new ATOM 844 N ALA A 55 -4.729 -7.712 0.089 1.00 0.22 N ATOM 845 CA ALA A 55 -5.603 -8.758 0.695 1.00 0.23 C ATOM 846 C ALA A 55 -6.794 -8.099 1.392 1.00 0.20 C ATOM 847 O ALA A 55 -7.875 -8.649 1.456 1.00 0.19 O ATOM 848 CB ALA A 55 -4.794 -9.566 1.714 1.00 0.30 C ATOM 0 H ALA A 55 -3.822 -7.591 0.541 1.00 0.22 H new ATOM 0 HA ALA A 55 -5.971 -9.421 -0.089 1.00 0.23 H new ATOM 0 HB1 ALA A 55 -5.430 -10.331 2.159 1.00 0.30 H new ATOM 0 HB2 ALA A 55 -3.950 -10.041 1.214 1.00 0.30 H new ATOM 0 HB3 ALA A 55 -4.426 -8.901 2.495 1.00 0.30 H new ATOM 854 N LEU A 56 -6.600 -6.924 1.917 1.00 0.20 N ATOM 855 CA LEU A 56 -7.710 -6.224 2.616 1.00 0.21 C ATOM 856 C LEU A 56 -8.755 -5.787 1.589 1.00 0.18 C ATOM 857 O LEU A 56 -9.941 -5.861 1.816 1.00 0.19 O ATOM 858 CB LEU A 56 -7.146 -5.024 3.381 1.00 0.26 C ATOM 859 CG LEU A 56 -8.264 -4.265 4.123 1.00 0.30 C ATOM 860 CD1 LEU A 56 -9.071 -5.227 5.012 1.00 0.34 C ATOM 861 CD2 LEU A 56 -7.632 -3.166 5.001 1.00 0.46 C ATOM 0 H LEU A 56 -5.716 -6.416 1.892 1.00 0.20 H new ATOM 0 HA LEU A 56 -8.191 -6.891 3.331 1.00 0.21 H new ATOM 0 HB2 LEU A 56 -6.396 -5.364 4.096 1.00 0.26 H new ATOM 0 HB3 LEU A 56 -6.643 -4.350 2.687 1.00 0.26 H new ATOM 0 HG LEU A 56 -8.936 -3.819 3.390 1.00 0.30 H new ATOM 0 HD11 LEU A 56 -9.856 -4.674 5.528 1.00 0.34 H new ATOM 0 HD12 LEU A 56 -9.521 -6.003 4.393 1.00 0.34 H new ATOM 0 HD13 LEU A 56 -8.409 -5.687 5.746 1.00 0.34 H new ATOM 0 HD21 LEU A 56 -8.418 -2.625 5.529 1.00 0.46 H new ATOM 0 HD22 LEU A 56 -6.956 -3.622 5.725 1.00 0.46 H new ATOM 0 HD23 LEU A 56 -7.075 -2.473 4.371 1.00 0.46 H new ATOM 873 N ILE A 57 -8.334 -5.336 0.450 1.00 0.16 N ATOM 874 CA ILE A 57 -9.325 -4.932 -0.581 1.00 0.17 C ATOM 875 C ILE A 57 -9.947 -6.198 -1.165 1.00 0.17 C ATOM 876 O ILE A 57 -11.123 -6.247 -1.468 1.00 0.20 O ATOM 877 CB ILE A 57 -8.629 -4.157 -1.698 1.00 0.18 C ATOM 878 CG1 ILE A 57 -7.907 -2.925 -1.126 1.00 0.19 C ATOM 879 CG2 ILE A 57 -9.665 -3.706 -2.727 1.00 0.23 C ATOM 880 CD1 ILE A 57 -8.863 -2.096 -0.255 1.00 0.21 C ATOM 0 H ILE A 57 -7.355 -5.229 0.186 1.00 0.16 H new ATOM 0 HA ILE A 57 -10.089 -4.298 -0.132 1.00 0.17 H new ATOM 0 HB ILE A 57 -7.895 -4.808 -2.173 1.00 0.18 H new ATOM 0 HG12 ILE A 57 -7.049 -3.242 -0.534 1.00 0.19 H new ATOM 0 HG13 ILE A 57 -7.523 -2.311 -1.940 1.00 0.19 H new ATOM 0 HG21 ILE A 57 -9.169 -3.153 -3.524 1.00 0.23 H new ATOM 0 HG22 ILE A 57 -10.164 -4.579 -3.147 1.00 0.23 H new ATOM 0 HG23 ILE A 57 -10.402 -3.064 -2.244 1.00 0.23 H new ATOM 0 HD11 ILE A 57 -8.335 -1.229 0.141 1.00 0.21 H new ATOM 0 HD12 ILE A 57 -9.708 -1.762 -0.858 1.00 0.21 H new ATOM 0 HD13 ILE A 57 -9.226 -2.708 0.571 1.00 0.21 H new ATOM 892 N ASP A 58 -9.153 -7.222 -1.343 1.00 0.16 N ATOM 893 CA ASP A 58 -9.683 -8.486 -1.930 1.00 0.19 C ATOM 894 C ASP A 58 -10.645 -9.167 -0.953 1.00 0.19 C ATOM 895 O ASP A 58 -11.664 -9.698 -1.347 1.00 0.22 O ATOM 896 CB ASP A 58 -8.521 -9.436 -2.225 1.00 0.21 C ATOM 897 CG ASP A 58 -7.697 -8.893 -3.394 1.00 0.50 C ATOM 898 OD1 ASP A 58 -8.221 -8.080 -4.136 1.00 1.11 O ATOM 899 OD2 ASP A 58 -6.554 -9.300 -3.526 1.00 1.17 O ATOM 0 H ASP A 58 -8.161 -7.236 -1.107 1.00 0.16 H new ATOM 0 HA ASP A 58 -10.217 -8.247 -2.850 1.00 0.19 H new ATOM 0 HB2 ASP A 58 -7.891 -9.542 -1.342 1.00 0.21 H new ATOM 0 HB3 ASP A 58 -8.902 -10.429 -2.466 1.00 0.21 H new ATOM 904 N GLU A 59 -10.338 -9.162 0.316 1.00 0.18 N ATOM 905 CA GLU A 59 -11.251 -9.816 1.292 1.00 0.21 C ATOM 906 C GLU A 59 -12.526 -8.983 1.400 1.00 0.24 C ATOM 907 O GLU A 59 -13.618 -9.506 1.508 1.00 0.30 O ATOM 908 CB GLU A 59 -10.555 -9.949 2.663 1.00 0.23 C ATOM 909 CG GLU A 59 -10.550 -8.611 3.396 1.00 0.25 C ATOM 910 CD GLU A 59 -9.653 -8.707 4.632 1.00 0.38 C ATOM 911 OE1 GLU A 59 -8.469 -8.949 4.463 1.00 0.98 O ATOM 912 OE2 GLU A 59 -10.165 -8.535 5.726 1.00 1.04 O ATOM 0 H GLU A 59 -9.501 -8.737 0.715 1.00 0.18 H new ATOM 0 HA GLU A 59 -11.507 -10.820 0.953 1.00 0.21 H new ATOM 0 HB2 GLU A 59 -11.068 -10.698 3.266 1.00 0.23 H new ATOM 0 HB3 GLU A 59 -9.532 -10.298 2.525 1.00 0.23 H new ATOM 0 HG2 GLU A 59 -10.191 -7.823 2.734 1.00 0.25 H new ATOM 0 HG3 GLU A 59 -11.565 -8.342 3.690 1.00 0.25 H new ATOM 919 N ILE A 60 -12.391 -7.686 1.369 1.00 0.23 N ATOM 920 CA ILE A 60 -13.589 -6.815 1.468 1.00 0.27 C ATOM 921 C ILE A 60 -14.413 -6.933 0.183 1.00 0.28 C ATOM 922 O ILE A 60 -15.627 -6.975 0.214 1.00 0.33 O ATOM 923 CB ILE A 60 -13.144 -5.361 1.661 1.00 0.28 C ATOM 924 CG1 ILE A 60 -12.507 -5.206 3.042 1.00 0.29 C ATOM 925 CG2 ILE A 60 -14.354 -4.428 1.553 1.00 0.33 C ATOM 926 CD1 ILE A 60 -11.783 -3.860 3.122 1.00 0.27 C ATOM 0 H ILE A 60 -11.502 -7.194 1.279 1.00 0.23 H new ATOM 0 HA ILE A 60 -14.198 -7.125 2.317 1.00 0.27 H new ATOM 0 HB ILE A 60 -12.420 -5.101 0.889 1.00 0.28 H new ATOM 0 HG12 ILE A 60 -13.272 -5.266 3.816 1.00 0.29 H new ATOM 0 HG13 ILE A 60 -11.805 -6.020 3.224 1.00 0.29 H new ATOM 0 HG21 ILE A 60 -14.031 -3.396 1.691 1.00 0.33 H new ATOM 0 HG22 ILE A 60 -14.811 -4.537 0.569 1.00 0.33 H new ATOM 0 HG23 ILE A 60 -15.082 -4.686 2.322 1.00 0.33 H new ATOM 0 HD11 ILE A 60 -11.329 -3.749 4.107 1.00 0.27 H new ATOM 0 HD12 ILE A 60 -11.007 -3.818 2.358 1.00 0.27 H new ATOM 0 HD13 ILE A 60 -12.497 -3.053 2.959 1.00 0.27 H new ATOM 938 N LEU A 61 -13.762 -6.988 -0.946 1.00 0.25 N ATOM 939 CA LEU A 61 -14.506 -7.105 -2.232 1.00 0.30 C ATOM 940 C LEU A 61 -14.914 -8.562 -2.456 1.00 0.33 C ATOM 941 O LEU A 61 -15.700 -8.869 -3.331 1.00 0.46 O ATOM 942 CB LEU A 61 -13.614 -6.631 -3.392 1.00 0.29 C ATOM 943 CG LEU A 61 -13.355 -5.116 -3.296 1.00 0.32 C ATOM 944 CD1 LEU A 61 -12.449 -4.688 -4.462 1.00 1.15 C ATOM 945 CD2 LEU A 61 -14.683 -4.330 -3.360 1.00 1.27 C ATOM 0 H LEU A 61 -12.746 -6.957 -1.034 1.00 0.25 H new ATOM 0 HA LEU A 61 -15.400 -6.482 -2.191 1.00 0.30 H new ATOM 0 HB2 LEU A 61 -12.666 -7.169 -3.372 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -14.092 -6.864 -4.343 1.00 0.29 H new ATOM 0 HG LEU A 61 -12.871 -4.899 -2.344 1.00 0.32 H new ATOM 0 HD11 LEU A 61 -12.260 -3.616 -4.402 1.00 1.15 H new ATOM 0 HD12 LEU A 61 -11.503 -5.227 -4.405 1.00 1.15 H new ATOM 0 HD13 LEU A 61 -12.940 -4.917 -5.408 1.00 1.15 H new ATOM 0 HD21 LEU A 61 -14.477 -3.262 -3.290 1.00 1.27 H new ATOM 0 HD22 LEU A 61 -15.186 -4.542 -4.303 1.00 1.27 H new ATOM 0 HD23 LEU A 61 -15.324 -4.631 -2.531 1.00 1.27 H new ATOM 957 N ALA A 62 -14.393 -9.466 -1.672 1.00 0.28 N ATOM 958 CA ALA A 62 -14.761 -10.899 -1.845 1.00 0.32 C ATOM 959 C ALA A 62 -16.270 -11.068 -1.652 1.00 0.37 C ATOM 960 O ALA A 62 -16.931 -11.747 -2.413 1.00 0.48 O ATOM 961 CB ALA A 62 -14.017 -11.747 -0.811 1.00 0.31 C ATOM 0 H ALA A 62 -13.730 -9.274 -0.921 1.00 0.28 H new ATOM 0 HA ALA A 62 -14.485 -11.224 -2.848 1.00 0.32 H new ATOM 0 HB1 ALA A 62 -14.287 -12.795 -0.938 1.00 0.31 H new ATOM 0 HB2 ALA A 62 -12.942 -11.629 -0.949 1.00 0.31 H new ATOM 0 HB3 ALA A 62 -14.291 -11.421 0.192 1.00 0.31 H new