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 Set 1.1: A 42 ASN : amide:sc= -2.16! C(o=-5.6!,f=-7.5!) USER MOD Set 1.2: A 46 ASN : amide:sc= -3.47! K(o=-5.6!,f=-3.6) USER MOD Set 2.1: A 28 ASN : amide:sc= -0.722 K(o=-0.92,f=-3.4!) USER MOD Set 2.2: A 41 LYS NZ :NH3+ -148:sc= -0.195 (180deg=-1.11!) USER MOD Single : A 19 SER OG : rot 31:sc= 0.0128 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= 0.0247 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 45 ASN : amide:sc= -0.0286 K(o=-0.029,f=-1.7!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 160:sc= -0.415 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 273 N SER A 19 4.608 1.676 -5.483 1.00 0.49 N ATOM 274 CA SER A 19 3.393 0.823 -5.385 1.00 0.33 C ATOM 275 C SER A 19 2.863 0.849 -3.948 1.00 0.29 C ATOM 276 O SER A 19 1.669 0.902 -3.721 1.00 0.28 O ATOM 277 CB SER A 19 3.760 -0.617 -5.755 1.00 0.41 C ATOM 278 OG SER A 19 4.056 -0.684 -7.142 1.00 0.80 O ATOM 0 HA SER A 19 2.628 1.200 -6.064 1.00 0.33 H new ATOM 0 HB2 SER A 19 4.620 -0.947 -5.172 1.00 0.41 H new ATOM 0 HB3 SER A 19 2.935 -1.288 -5.515 1.00 0.41 H new ATOM 0 HG SER A 19 4.443 0.167 -7.435 1.00 0.80 H new ATOM 284 N LEU A 20 3.734 0.813 -2.975 1.00 0.31 N ATOM 285 CA LEU A 20 3.266 0.836 -1.559 1.00 0.32 C ATOM 286 C LEU A 20 2.484 2.124 -1.293 1.00 0.25 C ATOM 287 O LEU A 20 1.391 2.097 -0.765 1.00 0.23 O ATOM 288 CB LEU A 20 4.481 0.754 -0.623 1.00 0.41 C ATOM 289 CG LEU A 20 4.051 0.980 0.836 1.00 0.45 C ATOM 290 CD1 LEU A 20 2.945 -0.019 1.219 1.00 0.99 C ATOM 291 CD2 LEU A 20 5.265 0.778 1.750 1.00 1.09 C ATOM 0 H LEU A 20 4.746 0.769 -3.099 1.00 0.31 H new ATOM 0 HA LEU A 20 2.611 -0.016 -1.376 1.00 0.32 H new ATOM 0 HB2 LEU A 20 4.958 -0.221 -0.721 1.00 0.41 H new ATOM 0 HB3 LEU A 20 5.221 1.501 -0.911 1.00 0.41 H new ATOM 0 HG LEU A 20 3.666 1.993 0.949 1.00 0.45 H new ATOM 0 HD11 LEU A 20 2.646 0.148 2.254 1.00 0.99 H new ATOM 0 HD12 LEU A 20 2.084 0.123 0.565 1.00 0.99 H new ATOM 0 HD13 LEU A 20 3.320 -1.037 1.109 1.00 0.99 H new ATOM 0 HD21 LEU A 20 4.970 0.936 2.787 1.00 1.09 H new ATOM 0 HD22 LEU A 20 5.645 -0.237 1.632 1.00 1.09 H new ATOM 0 HD23 LEU A 20 6.045 1.491 1.482 1.00 1.09 H new ATOM 303 N ALA A 21 3.032 3.254 -1.648 1.00 0.24 N ATOM 304 CA ALA A 21 2.311 4.531 -1.405 1.00 0.22 C ATOM 305 C ALA A 21 1.137 4.646 -2.377 1.00 0.18 C ATOM 306 O ALA A 21 0.038 5.006 -2.004 1.00 0.19 O ATOM 307 CB ALA A 21 3.267 5.709 -1.610 1.00 0.27 C ATOM 0 H ALA A 21 3.945 3.346 -2.094 1.00 0.24 H new ATOM 0 HA ALA A 21 1.937 4.547 -0.381 1.00 0.22 H new ATOM 0 HB1 ALA A 21 2.736 6.644 -1.431 1.00 0.27 H new ATOM 0 HB2 ALA A 21 4.101 5.626 -0.913 1.00 0.27 H new ATOM 0 HB3 ALA A 21 3.646 5.697 -2.632 1.00 0.27 H new ATOM 313 N GLU A 22 1.366 4.337 -3.621 1.00 0.18 N ATOM 314 CA GLU A 22 0.275 4.419 -4.630 1.00 0.19 C ATOM 315 C GLU A 22 -0.816 3.416 -4.276 1.00 0.18 C ATOM 316 O GLU A 22 -1.993 3.693 -4.404 1.00 0.21 O ATOM 317 CB GLU A 22 0.836 4.089 -6.012 1.00 0.24 C ATOM 318 CG GLU A 22 -0.245 4.310 -7.070 1.00 0.50 C ATOM 319 CD GLU A 22 0.329 3.993 -8.453 1.00 0.68 C ATOM 320 OE1 GLU A 22 1.528 3.779 -8.540 1.00 1.15 O ATOM 321 OE2 GLU A 22 -0.437 3.976 -9.402 1.00 1.27 O ATOM 0 H GLU A 22 2.268 4.029 -3.985 1.00 0.18 H new ATOM 0 HA GLU A 22 -0.141 5.426 -4.636 1.00 0.19 H new ATOM 0 HB2 GLU A 22 1.701 4.718 -6.224 1.00 0.24 H new ATOM 0 HB3 GLU A 22 1.179 3.055 -6.039 1.00 0.24 H new ATOM 0 HG2 GLU A 22 -1.106 3.673 -6.866 1.00 0.50 H new ATOM 0 HG3 GLU A 22 -0.597 5.341 -7.037 1.00 0.50 H new ATOM 328 N ALA A 23 -0.439 2.247 -3.840 1.00 0.18 N ATOM 329 CA ALA A 23 -1.464 1.232 -3.493 1.00 0.19 C ATOM 330 C ALA A 23 -2.381 1.800 -2.415 1.00 0.15 C ATOM 331 O ALA A 23 -3.581 1.639 -2.472 1.00 0.16 O ATOM 332 CB ALA A 23 -0.780 -0.036 -2.976 1.00 0.23 C ATOM 0 H ALA A 23 0.529 1.954 -3.710 1.00 0.18 H new ATOM 0 HA ALA A 23 -2.050 0.983 -4.378 1.00 0.19 H new ATOM 0 HB1 ALA A 23 -1.536 -0.779 -2.722 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -0.123 -0.436 -3.748 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -0.194 0.203 -2.089 1.00 0.23 H new ATOM 338 N LYS A 24 -1.842 2.480 -1.440 1.00 0.15 N ATOM 339 CA LYS A 24 -2.721 3.057 -0.386 1.00 0.18 C ATOM 340 C LYS A 24 -3.540 4.200 -0.990 1.00 0.19 C ATOM 341 O LYS A 24 -4.706 4.361 -0.693 1.00 0.26 O ATOM 342 CB LYS A 24 -1.876 3.597 0.769 1.00 0.22 C ATOM 343 CG LYS A 24 -1.245 2.431 1.528 1.00 0.21 C ATOM 344 CD LYS A 24 -0.401 2.973 2.682 1.00 0.27 C ATOM 345 CE LYS A 24 0.228 1.805 3.440 1.00 0.53 C ATOM 346 NZ LYS A 24 1.127 2.328 4.506 1.00 1.23 N ATOM 0 H LYS A 24 -0.844 2.659 -1.329 1.00 0.15 H new ATOM 0 HA LYS A 24 -3.384 2.280 -0.007 1.00 0.18 H new ATOM 0 HB2 LYS A 24 -1.099 4.259 0.387 1.00 0.22 H new ATOM 0 HB3 LYS A 24 -2.496 4.189 1.442 1.00 0.22 H new ATOM 0 HG2 LYS A 24 -2.022 1.769 1.911 1.00 0.21 H new ATOM 0 HG3 LYS A 24 -0.624 1.839 0.856 1.00 0.21 H new ATOM 0 HD2 LYS A 24 0.377 3.634 2.300 1.00 0.27 H new ATOM 0 HD3 LYS A 24 -1.021 3.566 3.354 1.00 0.27 H new ATOM 0 HE2 LYS A 24 -0.551 1.182 3.880 1.00 0.53 H new ATOM 0 HE3 LYS A 24 0.791 1.173 2.753 1.00 0.53 H new ATOM 0 HZ1 LYS A 24 1.554 1.532 5.021 1.00 1.23 H new ATOM 0 HZ2 LYS A 24 1.878 2.905 4.075 1.00 1.23 H new ATOM 0 HZ3 LYS A 24 0.578 2.913 5.167 1.00 1.23 H new ATOM 360 N VAL A 25 -2.938 5.001 -1.832 1.00 0.19 N ATOM 361 CA VAL A 25 -3.686 6.136 -2.443 1.00 0.23 C ATOM 362 C VAL A 25 -4.821 5.594 -3.321 1.00 0.24 C ATOM 363 O VAL A 25 -5.957 6.010 -3.205 1.00 0.27 O ATOM 364 CB VAL A 25 -2.731 6.996 -3.280 1.00 0.27 C ATOM 365 CG1 VAL A 25 -3.529 8.023 -4.094 1.00 0.34 C ATOM 366 CG2 VAL A 25 -1.765 7.725 -2.341 1.00 0.29 C ATOM 0 H VAL A 25 -1.963 4.917 -2.121 1.00 0.19 H new ATOM 0 HA VAL A 25 -4.115 6.754 -1.654 1.00 0.23 H new ATOM 0 HB VAL A 25 -2.172 6.358 -3.965 1.00 0.27 H new ATOM 0 HG11 VAL A 25 -2.844 8.630 -4.686 1.00 0.34 H new ATOM 0 HG12 VAL A 25 -4.220 7.503 -4.758 1.00 0.34 H new ATOM 0 HG13 VAL A 25 -4.091 8.666 -3.417 1.00 0.34 H new ATOM 0 HG21 VAL A 25 -1.082 8.339 -2.927 1.00 0.29 H new ATOM 0 HG22 VAL A 25 -2.330 8.361 -1.659 1.00 0.29 H new ATOM 0 HG23 VAL A 25 -1.195 6.995 -1.767 1.00 0.29 H new ATOM 376 N LEU A 26 -4.529 4.670 -4.196 1.00 0.22 N ATOM 377 CA LEU A 26 -5.603 4.109 -5.068 1.00 0.25 C ATOM 378 C LEU A 26 -6.605 3.339 -4.207 1.00 0.23 C ATOM 379 O LEU A 26 -7.800 3.395 -4.427 1.00 0.28 O ATOM 380 CB LEU A 26 -4.993 3.163 -6.110 1.00 0.26 C ATOM 381 CG LEU A 26 -4.116 3.947 -7.098 1.00 0.31 C ATOM 382 CD1 LEU A 26 -3.443 2.957 -8.055 1.00 0.73 C ATOM 383 CD2 LEU A 26 -4.972 4.945 -7.905 1.00 0.78 C ATOM 0 H LEU A 26 -3.598 4.280 -4.345 1.00 0.22 H new ATOM 0 HA LEU A 26 -6.110 4.926 -5.581 1.00 0.25 H new ATOM 0 HB2 LEU A 26 -4.396 2.399 -5.612 1.00 0.26 H new ATOM 0 HB3 LEU A 26 -5.787 2.646 -6.650 1.00 0.26 H new ATOM 0 HG LEU A 26 -3.362 4.506 -6.544 1.00 0.31 H new ATOM 0 HD11 LEU A 26 -2.817 3.502 -8.762 1.00 0.73 H new ATOM 0 HD12 LEU A 26 -2.826 2.262 -7.485 1.00 0.73 H new ATOM 0 HD13 LEU A 26 -4.206 2.401 -8.600 1.00 0.73 H new ATOM 0 HD21 LEU A 26 -4.335 5.492 -8.600 1.00 0.78 H new ATOM 0 HD22 LEU A 26 -5.735 4.402 -8.463 1.00 0.78 H new ATOM 0 HD23 LEU A 26 -5.452 5.647 -7.223 1.00 0.78 H new ATOM 395 N ALA A 27 -6.130 2.610 -3.236 1.00 0.18 N ATOM 396 CA ALA A 27 -7.054 1.827 -2.368 1.00 0.18 C ATOM 397 C ALA A 27 -8.038 2.766 -1.665 1.00 0.16 C ATOM 398 O ALA A 27 -9.223 2.519 -1.642 1.00 0.19 O ATOM 399 CB ALA A 27 -6.238 1.070 -1.312 1.00 0.20 C ATOM 0 H ALA A 27 -5.140 2.522 -3.005 1.00 0.18 H new ATOM 0 HA ALA A 27 -7.610 1.122 -2.985 1.00 0.18 H new ATOM 0 HB1 ALA A 27 -6.911 0.496 -0.675 1.00 0.20 H new ATOM 0 HB2 ALA A 27 -5.541 0.393 -1.807 1.00 0.20 H new ATOM 0 HB3 ALA A 27 -5.681 1.782 -0.703 1.00 0.20 H new ATOM 405 N ASN A 28 -7.555 3.825 -1.076 1.00 0.15 N ATOM 406 CA ASN A 28 -8.465 4.755 -0.349 1.00 0.14 C ATOM 407 C ASN A 28 -9.510 5.322 -1.312 1.00 0.15 C ATOM 408 O ASN A 28 -10.672 5.443 -0.976 1.00 0.18 O ATOM 409 CB ASN A 28 -7.641 5.901 0.239 1.00 0.15 C ATOM 410 CG ASN A 28 -8.493 6.691 1.230 1.00 0.17 C ATOM 411 OD1 ASN A 28 -9.682 6.855 1.035 1.00 0.22 O ATOM 412 ND2 ASN A 28 -7.931 7.188 2.298 1.00 0.22 N ATOM 0 H ASN A 28 -6.569 4.087 -1.067 1.00 0.15 H new ATOM 0 HA ASN A 28 -8.973 4.214 0.449 1.00 0.14 H new ATOM 0 HB2 ASN A 28 -6.756 5.507 0.739 1.00 0.15 H new ATOM 0 HB3 ASN A 28 -7.291 6.557 -0.558 1.00 0.15 H new ATOM 0 HD21 ASN A 28 -8.489 7.715 2.970 1.00 0.22 H new ATOM 0 HD22 ASN A 28 -6.934 7.050 2.461 1.00 0.22 H new ATOM 419 N ARG A 29 -9.118 5.656 -2.507 1.00 0.18 N ATOM 420 CA ARG A 29 -10.102 6.198 -3.486 1.00 0.22 C ATOM 421 C ARG A 29 -11.062 5.085 -3.900 1.00 0.19 C ATOM 422 O ARG A 29 -12.227 5.312 -4.156 1.00 0.21 O ATOM 423 CB ARG A 29 -9.366 6.719 -4.720 1.00 0.31 C ATOM 424 CG ARG A 29 -8.588 7.983 -4.354 1.00 1.18 C ATOM 425 CD ARG A 29 -7.853 8.495 -5.593 1.00 1.46 C ATOM 426 NE ARG A 29 -6.905 9.593 -5.207 1.00 2.22 N ATOM 427 CZ ARG A 29 -7.317 10.675 -4.602 1.00 2.79 C ATOM 428 NH1 ARG A 29 -8.592 10.919 -4.474 1.00 2.95 N ATOM 429 NH2 ARG A 29 -6.447 11.546 -4.171 1.00 3.73 N ATOM 0 H ARG A 29 -8.161 5.578 -2.850 1.00 0.18 H new ATOM 0 HA ARG A 29 -10.660 7.015 -3.028 1.00 0.22 H new ATOM 0 HB2 ARG A 29 -8.685 5.957 -5.099 1.00 0.31 H new ATOM 0 HB3 ARG A 29 -10.078 6.935 -5.517 1.00 0.31 H new ATOM 0 HG2 ARG A 29 -9.268 8.747 -3.978 1.00 1.18 H new ATOM 0 HG3 ARG A 29 -7.876 7.769 -3.557 1.00 1.18 H new ATOM 0 HD2 ARG A 29 -7.306 7.679 -6.065 1.00 1.46 H new ATOM 0 HD3 ARG A 29 -8.571 8.863 -6.326 1.00 1.46 H new ATOM 0 HE ARG A 29 -5.913 9.492 -5.423 1.00 2.22 H new ATOM 0 HH11 ARG A 29 -9.277 10.262 -4.848 1.00 2.95 H new ATOM 0 HH12 ARG A 29 -8.904 11.767 -4.000 1.00 2.95 H new ATOM 0 HH21 ARG A 29 -5.450 11.381 -4.307 1.00 3.73 H new ATOM 0 HH22 ARG A 29 -6.764 12.392 -3.698 1.00 3.73 H new ATOM 443 N GLU A 30 -10.570 3.884 -3.980 1.00 0.21 N ATOM 444 CA GLU A 30 -11.426 2.739 -4.389 1.00 0.28 C ATOM 445 C GLU A 30 -12.596 2.570 -3.411 1.00 0.27 C ATOM 446 O GLU A 30 -13.700 2.265 -3.810 1.00 0.33 O ATOM 447 CB GLU A 30 -10.579 1.467 -4.422 1.00 0.37 C ATOM 448 CG GLU A 30 -11.377 0.334 -5.068 1.00 0.60 C ATOM 449 CD GLU A 30 -10.450 -0.855 -5.324 1.00 0.64 C ATOM 450 OE1 GLU A 30 -9.277 -0.745 -5.003 1.00 1.33 O ATOM 451 OE2 GLU A 30 -10.925 -1.852 -5.839 1.00 1.39 O ATOM 0 H GLU A 30 -9.600 3.643 -3.777 1.00 0.21 H new ATOM 0 HA GLU A 30 -11.835 2.931 -5.381 1.00 0.28 H new ATOM 0 HB2 GLU A 30 -9.661 1.644 -4.983 1.00 0.37 H new ATOM 0 HB3 GLU A 30 -10.286 1.187 -3.410 1.00 0.37 H new ATOM 0 HG2 GLU A 30 -12.199 0.036 -4.417 1.00 0.60 H new ATOM 0 HG3 GLU A 30 -11.819 0.673 -6.005 1.00 0.60 H new ATOM 458 N LEU A 31 -12.372 2.752 -2.137 1.00 0.23 N ATOM 459 CA LEU A 31 -13.495 2.582 -1.163 1.00 0.28 C ATOM 460 C LEU A 31 -14.598 3.575 -1.514 1.00 0.32 C ATOM 461 O LEU A 31 -15.774 3.274 -1.449 1.00 0.43 O ATOM 462 CB LEU A 31 -13.010 2.886 0.260 1.00 0.26 C ATOM 463 CG LEU A 31 -11.656 2.233 0.497 1.00 0.25 C ATOM 464 CD1 LEU A 31 -11.269 2.385 1.968 1.00 0.27 C ATOM 465 CD2 LEU A 31 -11.722 0.746 0.134 1.00 0.33 C ATOM 0 H LEU A 31 -11.472 3.008 -1.730 1.00 0.23 H new ATOM 0 HA LEU A 31 -13.861 1.556 -1.213 1.00 0.28 H new ATOM 0 HB2 LEU A 31 -12.934 3.964 0.405 1.00 0.26 H new ATOM 0 HB3 LEU A 31 -13.734 2.517 0.987 1.00 0.26 H new ATOM 0 HG LEU A 31 -10.908 2.719 -0.130 1.00 0.25 H new ATOM 0 HD11 LEU A 31 -10.299 1.918 2.139 1.00 0.27 H new ATOM 0 HD12 LEU A 31 -11.212 3.444 2.222 1.00 0.27 H new ATOM 0 HD13 LEU A 31 -12.020 1.902 2.594 1.00 0.27 H new ATOM 0 HD21 LEU A 31 -10.749 0.286 0.306 1.00 0.33 H new ATOM 0 HD22 LEU A 31 -12.471 0.253 0.753 1.00 0.33 H new ATOM 0 HD23 LEU A 31 -11.993 0.640 -0.916 1.00 0.33 H new ATOM 477 N ASP A 32 -14.215 4.760 -1.878 1.00 0.28 N ATOM 478 CA ASP A 32 -15.215 5.797 -2.231 1.00 0.35 C ATOM 479 C ASP A 32 -16.192 5.231 -3.265 1.00 0.42 C ATOM 480 O ASP A 32 -17.349 5.600 -3.302 1.00 0.54 O ATOM 481 CB ASP A 32 -14.477 7.001 -2.808 1.00 0.38 C ATOM 482 CG ASP A 32 -15.453 8.167 -2.984 1.00 0.54 C ATOM 483 OD1 ASP A 32 -16.645 7.914 -3.027 1.00 1.12 O ATOM 484 OD2 ASP A 32 -14.990 9.292 -3.074 1.00 1.14 O ATOM 0 H ASP A 32 -13.242 5.058 -1.947 1.00 0.28 H new ATOM 0 HA ASP A 32 -15.778 6.100 -1.348 1.00 0.35 H new ATOM 0 HB2 ASP A 32 -13.662 7.293 -2.145 1.00 0.38 H new ATOM 0 HB3 ASP A 32 -14.030 6.740 -3.767 1.00 0.38 H new ATOM 489 N LYS A 33 -15.742 4.333 -4.097 1.00 0.38 N ATOM 490 CA LYS A 33 -16.655 3.743 -5.117 1.00 0.46 C ATOM 491 C LYS A 33 -17.780 2.991 -4.404 1.00 0.42 C ATOM 492 O LYS A 33 -18.925 3.030 -4.808 1.00 0.46 O ATOM 493 CB LYS A 33 -15.877 2.750 -5.990 1.00 0.58 C ATOM 494 CG LYS A 33 -14.774 3.478 -6.782 1.00 0.74 C ATOM 495 CD LYS A 33 -15.348 4.068 -8.087 1.00 1.34 C ATOM 496 CE LYS A 33 -15.293 3.020 -9.205 1.00 1.16 C ATOM 497 NZ LYS A 33 -15.879 3.592 -10.451 1.00 1.78 N ATOM 0 H LYS A 33 -14.784 3.983 -4.115 1.00 0.38 H new ATOM 0 HA LYS A 33 -17.066 4.538 -5.739 1.00 0.46 H new ATOM 0 HB2 LYS A 33 -15.433 1.976 -5.364 1.00 0.58 H new ATOM 0 HB3 LYS A 33 -16.558 2.251 -6.679 1.00 0.58 H new ATOM 0 HG2 LYS A 33 -14.346 4.274 -6.173 1.00 0.74 H new ATOM 0 HG3 LYS A 33 -13.966 2.784 -7.014 1.00 0.74 H new ATOM 0 HD2 LYS A 33 -16.378 4.389 -7.929 1.00 1.34 H new ATOM 0 HD3 LYS A 33 -14.780 4.952 -8.377 1.00 1.34 H new ATOM 0 HE2 LYS A 33 -14.262 2.715 -9.382 1.00 1.16 H new ATOM 0 HE3 LYS A 33 -15.843 2.127 -8.908 1.00 1.16 H new ATOM 0 HZ1 LYS A 33 -15.842 2.882 -11.210 1.00 1.78 H new ATOM 0 HZ2 LYS A 33 -16.868 3.862 -10.277 1.00 1.78 H new ATOM 0 HZ3 LYS A 33 -15.336 4.432 -10.736 1.00 1.78 H new ATOM 511 N TYR A 34 -17.454 2.295 -3.345 1.00 0.36 N ATOM 512 CA TYR A 34 -18.487 1.521 -2.595 1.00 0.37 C ATOM 513 C TYR A 34 -18.955 2.324 -1.379 1.00 0.33 C ATOM 514 O TYR A 34 -20.060 2.156 -0.901 1.00 0.55 O ATOM 515 CB TYR A 34 -17.869 0.196 -2.142 1.00 0.40 C ATOM 516 CG TYR A 34 -17.260 -0.490 -3.343 1.00 0.59 C ATOM 517 CD1 TYR A 34 -16.029 -0.051 -3.846 1.00 1.03 C ATOM 518 CD2 TYR A 34 -17.930 -1.553 -3.963 1.00 1.10 C ATOM 519 CE1 TYR A 34 -15.467 -0.674 -4.967 1.00 1.16 C ATOM 520 CE2 TYR A 34 -17.366 -2.178 -5.082 1.00 1.25 C ATOM 521 CZ TYR A 34 -16.135 -1.737 -5.585 1.00 0.99 C ATOM 522 OH TYR A 34 -15.582 -2.351 -6.690 1.00 1.20 O ATOM 0 H TYR A 34 -16.509 2.230 -2.966 1.00 0.36 H new ATOM 0 HA TYR A 34 -19.347 1.328 -3.236 1.00 0.37 H new ATOM 0 HB2 TYR A 34 -17.108 0.374 -1.382 1.00 0.40 H new ATOM 0 HB3 TYR A 34 -18.629 -0.440 -1.689 1.00 0.40 H new ATOM 0 HD1 TYR A 34 -15.513 0.769 -3.369 1.00 1.03 H new ATOM 0 HD2 TYR A 34 -18.881 -1.890 -3.578 1.00 1.10 H new ATOM 0 HE1 TYR A 34 -14.518 -0.334 -5.355 1.00 1.16 H new ATOM 0 HE2 TYR A 34 -17.880 -3.000 -5.557 1.00 1.25 H new ATOM 0 HH TYR A 34 -16.174 -3.070 -6.995 1.00 1.20 H new ATOM 532 N GLY A 35 -18.130 3.206 -0.880 1.00 0.24 N ATOM 533 CA GLY A 35 -18.542 4.026 0.296 1.00 0.31 C ATOM 534 C GLY A 35 -18.624 3.150 1.550 1.00 0.31 C ATOM 535 O GLY A 35 -19.472 3.350 2.397 1.00 0.36 O ATOM 0 H GLY A 35 -17.192 3.393 -1.234 1.00 0.24 H new ATOM 0 HA2 GLY A 35 -17.827 4.833 0.454 1.00 0.31 H new ATOM 0 HA3 GLY A 35 -19.509 4.490 0.104 1.00 0.31 H new ATOM 539 N VAL A 36 -17.759 2.180 1.680 1.00 0.33 N ATOM 540 CA VAL A 36 -17.806 1.303 2.882 1.00 0.38 C ATOM 541 C VAL A 36 -17.680 2.158 4.148 1.00 0.42 C ATOM 542 O VAL A 36 -17.793 3.367 4.104 1.00 0.45 O ATOM 543 CB VAL A 36 -16.661 0.283 2.817 1.00 0.41 C ATOM 544 CG1 VAL A 36 -16.608 -0.337 1.417 1.00 0.71 C ATOM 545 CG2 VAL A 36 -15.323 0.973 3.119 1.00 0.66 C ATOM 0 H VAL A 36 -17.025 1.959 1.007 1.00 0.33 H new ATOM 0 HA VAL A 36 -18.756 0.770 2.908 1.00 0.38 H new ATOM 0 HB VAL A 36 -16.837 -0.496 3.558 1.00 0.41 H new ATOM 0 HG11 VAL A 36 -15.795 -1.061 1.370 1.00 0.71 H new ATOM 0 HG12 VAL A 36 -17.553 -0.838 1.205 1.00 0.71 H new ATOM 0 HG13 VAL A 36 -16.439 0.446 0.678 1.00 0.71 H new ATOM 0 HG21 VAL A 36 -14.517 0.241 3.070 1.00 0.66 H new ATOM 0 HG22 VAL A 36 -15.145 1.758 2.384 1.00 0.66 H new ATOM 0 HG23 VAL A 36 -15.356 1.410 4.117 1.00 0.66 H new ATOM 555 N SER A 37 -17.449 1.540 5.273 1.00 0.55 N ATOM 556 CA SER A 37 -17.319 2.318 6.537 1.00 0.64 C ATOM 557 C SER A 37 -16.018 3.123 6.515 1.00 0.50 C ATOM 558 O SER A 37 -15.038 2.722 5.921 1.00 0.93 O ATOM 559 CB SER A 37 -17.301 1.360 7.728 1.00 0.96 C ATOM 560 OG SER A 37 -17.177 2.107 8.931 1.00 1.56 O ATOM 0 H SER A 37 -17.345 0.530 5.372 1.00 0.55 H new ATOM 0 HA SER A 37 -18.166 2.998 6.628 1.00 0.64 H new ATOM 0 HB2 SER A 37 -18.216 0.768 7.747 1.00 0.96 H new ATOM 0 HB3 SER A 37 -16.471 0.660 7.634 1.00 0.96 H new ATOM 0 HG SER A 37 -17.167 1.495 9.696 1.00 1.56 H new ATOM 566 N ASP A 38 -16.002 4.253 7.166 1.00 0.43 N ATOM 567 CA ASP A 38 -14.767 5.085 7.194 1.00 0.37 C ATOM 568 C ASP A 38 -13.726 4.412 8.091 1.00 0.54 C ATOM 569 O ASP A 38 -12.582 4.803 8.131 1.00 1.41 O ATOM 570 CB ASP A 38 -15.100 6.474 7.743 1.00 0.53 C ATOM 571 CG ASP A 38 -15.946 7.236 6.721 1.00 1.52 C ATOM 572 OD1 ASP A 38 -15.921 6.859 5.562 1.00 2.35 O ATOM 573 OD2 ASP A 38 -16.606 8.183 7.116 1.00 2.16 O ATOM 0 H ASP A 38 -16.794 4.637 7.681 1.00 0.43 H new ATOM 0 HA ASP A 38 -14.368 5.184 6.185 1.00 0.37 H new ATOM 0 HB2 ASP A 38 -15.641 6.384 8.685 1.00 0.53 H new ATOM 0 HB3 ASP A 38 -14.182 7.023 7.954 1.00 0.53 H new ATOM 578 N TYR A 39 -14.113 3.410 8.820 1.00 0.42 N ATOM 579 CA TYR A 39 -13.140 2.717 9.713 1.00 0.33 C ATOM 580 C TYR A 39 -12.094 1.957 8.877 1.00 0.25 C ATOM 581 O TYR A 39 -10.931 1.902 9.224 1.00 0.26 O ATOM 582 CB TYR A 39 -13.903 1.722 10.601 1.00 0.44 C ATOM 583 CG TYR A 39 -12.923 0.824 11.318 1.00 0.57 C ATOM 584 CD1 TYR A 39 -12.479 -0.345 10.690 1.00 1.35 C ATOM 585 CD2 TYR A 39 -12.453 1.156 12.593 1.00 1.19 C ATOM 586 CE1 TYR A 39 -11.567 -1.183 11.334 1.00 1.51 C ATOM 587 CE2 TYR A 39 -11.539 0.315 13.241 1.00 1.30 C ATOM 588 CZ TYR A 39 -11.095 -0.855 12.610 1.00 1.02 C ATOM 589 OH TYR A 39 -10.192 -1.684 13.245 1.00 1.27 O ATOM 0 H TYR A 39 -15.062 3.037 8.839 1.00 0.42 H new ATOM 0 HA TYR A 39 -12.627 3.456 10.329 1.00 0.33 H new ATOM 0 HB2 TYR A 39 -14.514 2.261 11.325 1.00 0.44 H new ATOM 0 HB3 TYR A 39 -14.582 1.124 9.993 1.00 0.44 H new ATOM 0 HD1 TYR A 39 -12.843 -0.599 9.705 1.00 1.35 H new ATOM 0 HD2 TYR A 39 -12.794 2.059 13.077 1.00 1.19 H new ATOM 0 HE1 TYR A 39 -11.226 -2.085 10.847 1.00 1.51 H new ATOM 0 HE2 TYR A 39 -11.177 0.568 14.226 1.00 1.30 H new ATOM 0 HH TYR A 39 -9.966 -1.310 14.122 1.00 1.27 H new ATOM 599 N TYR A 40 -12.512 1.332 7.812 1.00 0.25 N ATOM 600 CA TYR A 40 -11.566 0.526 6.980 1.00 0.23 C ATOM 601 C TYR A 40 -10.560 1.404 6.217 1.00 0.19 C ATOM 602 O TYR A 40 -9.427 1.011 6.021 1.00 0.19 O ATOM 603 CB TYR A 40 -12.364 -0.295 5.969 1.00 0.29 C ATOM 604 CG TYR A 40 -13.184 -1.339 6.694 1.00 0.29 C ATOM 605 CD1 TYR A 40 -12.547 -2.377 7.389 1.00 0.80 C ATOM 606 CD2 TYR A 40 -14.585 -1.273 6.669 1.00 0.66 C ATOM 607 CE1 TYR A 40 -13.308 -3.342 8.058 1.00 0.94 C ATOM 608 CE2 TYR A 40 -15.344 -2.239 7.338 1.00 0.76 C ATOM 609 CZ TYR A 40 -14.707 -3.274 8.033 1.00 0.70 C ATOM 610 OH TYR A 40 -15.457 -4.226 8.690 1.00 0.93 O ATOM 0 H TYR A 40 -13.475 1.343 7.477 1.00 0.25 H new ATOM 0 HA TYR A 40 -11.003 -0.117 7.656 1.00 0.23 H new ATOM 0 HB2 TYR A 40 -13.018 0.358 5.391 1.00 0.29 H new ATOM 0 HB3 TYR A 40 -11.688 -0.776 5.262 1.00 0.29 H new ATOM 0 HD1 TYR A 40 -11.469 -2.432 7.408 1.00 0.80 H new ATOM 0 HD2 TYR A 40 -15.078 -0.476 6.133 1.00 0.66 H new ATOM 0 HE1 TYR A 40 -12.816 -4.140 8.594 1.00 0.94 H new ATOM 0 HE2 TYR A 40 -16.423 -2.186 7.318 1.00 0.76 H new ATOM 0 HH TYR A 40 -16.410 -4.030 8.573 1.00 0.93 H new ATOM 620 N LYS A 41 -10.943 2.567 5.761 1.00 0.18 N ATOM 621 CA LYS A 41 -9.971 3.398 4.996 1.00 0.17 C ATOM 622 C LYS A 41 -8.777 3.697 5.900 1.00 0.16 C ATOM 623 O LYS A 41 -7.638 3.669 5.481 1.00 0.17 O ATOM 624 CB LYS A 41 -10.652 4.702 4.530 1.00 0.22 C ATOM 625 CG LYS A 41 -10.708 5.721 5.678 1.00 0.79 C ATOM 626 CD LYS A 41 -11.728 6.832 5.372 1.00 1.17 C ATOM 627 CE LYS A 41 -11.104 7.867 4.434 1.00 1.68 C ATOM 628 NZ LYS A 41 -9.940 8.505 5.111 1.00 2.14 N ATOM 0 H LYS A 41 -11.871 2.972 5.883 1.00 0.18 H new ATOM 0 HA LYS A 41 -9.627 2.865 4.110 1.00 0.17 H new ATOM 0 HB2 LYS A 41 -10.104 5.124 3.688 1.00 0.22 H new ATOM 0 HB3 LYS A 41 -11.661 4.486 4.178 1.00 0.22 H new ATOM 0 HG2 LYS A 41 -10.980 5.217 6.605 1.00 0.79 H new ATOM 0 HG3 LYS A 41 -9.721 6.159 5.831 1.00 0.79 H new ATOM 0 HD2 LYS A 41 -12.619 6.403 4.914 1.00 1.17 H new ATOM 0 HD3 LYS A 41 -12.045 7.312 6.298 1.00 1.17 H new ATOM 0 HE2 LYS A 41 -10.784 7.390 3.508 1.00 1.68 H new ATOM 0 HE3 LYS A 41 -11.842 8.623 4.165 1.00 1.68 H new ATOM 0 HZ1 LYS A 41 -9.850 9.491 4.792 1.00 2.14 H new ATOM 0 HZ2 LYS A 41 -10.084 8.486 6.141 1.00 2.14 H new ATOM 0 HZ3 LYS A 41 -9.072 7.984 4.874 1.00 2.14 H new ATOM 642 N ASN A 42 -9.041 3.965 7.146 1.00 0.19 N ATOM 643 CA ASN A 42 -7.941 4.248 8.098 1.00 0.21 C ATOM 644 C ASN A 42 -7.039 3.017 8.193 1.00 0.18 C ATOM 645 O ASN A 42 -5.830 3.118 8.259 1.00 0.19 O ATOM 646 CB ASN A 42 -8.520 4.577 9.474 1.00 0.25 C ATOM 647 CG ASN A 42 -7.380 4.869 10.452 1.00 0.32 C ATOM 648 OD1 ASN A 42 -6.277 5.174 10.042 1.00 1.12 O ATOM 649 ND2 ASN A 42 -7.601 4.790 11.735 1.00 1.16 N ATOM 0 H ASN A 42 -9.979 4.000 7.546 1.00 0.19 H new ATOM 0 HA ASN A 42 -7.360 5.102 7.748 1.00 0.21 H new ATOM 0 HB2 ASN A 42 -9.183 5.439 9.404 1.00 0.25 H new ATOM 0 HB3 ASN A 42 -9.120 3.742 9.837 1.00 0.25 H new ATOM 0 HD21 ASN A 42 -6.848 4.984 12.395 1.00 1.16 H new ATOM 0 HD22 ASN A 42 -8.527 4.534 12.078 1.00 1.16 H new ATOM 656 N LEU A 43 -7.629 1.853 8.203 1.00 0.16 N ATOM 657 CA LEU A 43 -6.826 0.604 8.299 1.00 0.16 C ATOM 658 C LEU A 43 -5.874 0.528 7.101 1.00 0.14 C ATOM 659 O LEU A 43 -4.740 0.109 7.227 1.00 0.17 O ATOM 660 CB LEU A 43 -7.771 -0.606 8.313 1.00 0.17 C ATOM 661 CG LEU A 43 -6.972 -1.914 8.411 1.00 0.20 C ATOM 662 CD1 LEU A 43 -6.096 -1.914 9.677 1.00 0.63 C ATOM 663 CD2 LEU A 43 -7.953 -3.093 8.470 1.00 0.63 C ATOM 0 H LEU A 43 -8.638 1.714 8.148 1.00 0.16 H new ATOM 0 HA LEU A 43 -6.240 0.602 9.218 1.00 0.16 H new ATOM 0 HB2 LEU A 43 -8.457 -0.529 9.156 1.00 0.17 H new ATOM 0 HB3 LEU A 43 -8.378 -0.611 7.408 1.00 0.17 H new ATOM 0 HG LEU A 43 -6.325 -2.005 7.538 1.00 0.20 H new ATOM 0 HD11 LEU A 43 -5.536 -2.848 9.732 1.00 0.63 H new ATOM 0 HD12 LEU A 43 -5.401 -1.076 9.638 1.00 0.63 H new ATOM 0 HD13 LEU A 43 -6.730 -1.819 10.558 1.00 0.63 H new ATOM 0 HD21 LEU A 43 -7.396 -4.027 8.540 1.00 0.63 H new ATOM 0 HD22 LEU A 43 -8.596 -2.988 9.344 1.00 0.63 H new ATOM 0 HD23 LEU A 43 -8.565 -3.102 7.568 1.00 0.63 H new ATOM 675 N ILE A 44 -6.318 0.938 5.944 1.00 0.13 N ATOM 676 CA ILE A 44 -5.425 0.898 4.749 1.00 0.13 C ATOM 677 C ILE A 44 -4.200 1.773 5.030 1.00 0.14 C ATOM 678 O ILE A 44 -3.076 1.399 4.757 1.00 0.15 O ATOM 679 CB ILE A 44 -6.173 1.467 3.535 1.00 0.16 C ATOM 680 CG1 ILE A 44 -7.437 0.639 3.247 1.00 0.33 C ATOM 681 CG2 ILE A 44 -5.261 1.444 2.305 1.00 0.14 C ATOM 682 CD1 ILE A 44 -7.101 -0.850 3.118 1.00 0.38 C ATOM 0 H ILE A 44 -7.257 1.298 5.774 1.00 0.13 H new ATOM 0 HA ILE A 44 -5.122 -0.129 4.544 1.00 0.13 H new ATOM 0 HB ILE A 44 -6.463 2.494 3.757 1.00 0.16 H new ATOM 0 HG12 ILE A 44 -8.161 0.784 4.049 1.00 0.33 H new ATOM 0 HG13 ILE A 44 -7.905 0.991 2.327 1.00 0.33 H new ATOM 0 HG21 ILE A 44 -5.797 1.849 1.447 1.00 0.14 H new ATOM 0 HG22 ILE A 44 -4.375 2.049 2.498 1.00 0.14 H new ATOM 0 HG23 ILE A 44 -4.961 0.418 2.094 1.00 0.14 H new ATOM 0 HD11 ILE A 44 -8.012 -1.412 2.915 1.00 0.38 H new ATOM 0 HD12 ILE A 44 -6.395 -0.994 2.300 1.00 0.38 H new ATOM 0 HD13 ILE A 44 -6.656 -1.204 4.048 1.00 0.38 H new ATOM 694 N ASN A 45 -4.415 2.938 5.576 1.00 0.15 N ATOM 695 CA ASN A 45 -3.278 3.850 5.884 1.00 0.19 C ATOM 696 C ASN A 45 -2.451 3.279 7.040 1.00 0.20 C ATOM 697 O ASN A 45 -1.308 3.643 7.233 1.00 0.28 O ATOM 698 CB ASN A 45 -3.832 5.224 6.280 1.00 0.22 C ATOM 699 CG ASN A 45 -4.439 5.907 5.053 1.00 0.65 C ATOM 700 OD1 ASN A 45 -4.125 5.559 3.932 1.00 1.46 O ATOM 701 ND2 ASN A 45 -5.301 6.873 5.218 1.00 0.94 N ATOM 0 H ASN A 45 -5.336 3.300 5.824 1.00 0.15 H new ATOM 0 HA ASN A 45 -2.641 3.947 5.005 1.00 0.19 H new ATOM 0 HB2 ASN A 45 -4.588 5.112 7.057 1.00 0.22 H new ATOM 0 HB3 ASN A 45 -3.036 5.842 6.696 1.00 0.22 H new ATOM 0 HD21 ASN A 45 -5.711 7.335 4.406 1.00 0.94 H new ATOM 0 HD22 ASN A 45 -5.565 7.166 6.159 1.00 0.94 H new ATOM 708 N ASN A 46 -3.019 2.391 7.818 1.00 0.17 N ATOM 709 CA ASN A 46 -2.268 1.800 8.971 1.00 0.22 C ATOM 710 C ASN A 46 -1.702 0.428 8.587 1.00 0.24 C ATOM 711 O ASN A 46 -1.144 -0.271 9.411 1.00 0.27 O ATOM 712 CB ASN A 46 -3.221 1.629 10.155 1.00 0.24 C ATOM 713 CG ASN A 46 -3.789 2.991 10.556 1.00 0.41 C ATOM 714 OD1 ASN A 46 -3.052 3.941 10.736 1.00 1.10 O ATOM 715 ND2 ASN A 46 -5.078 3.130 10.700 1.00 1.22 N ATOM 0 H ASN A 46 -3.973 2.048 7.705 1.00 0.17 H new ATOM 0 HA ASN A 46 -1.447 2.465 9.239 1.00 0.22 H new ATOM 0 HB2 ASN A 46 -4.031 0.950 9.888 1.00 0.24 H new ATOM 0 HB3 ASN A 46 -2.694 1.181 10.997 1.00 0.24 H new ATOM 0 HD21 ASN A 46 -5.467 4.035 10.963 1.00 1.22 H new ATOM 0 HD22 ASN A 46 -5.697 2.333 10.549 1.00 1.22 H new ATOM 722 N ALA A 47 -1.842 0.028 7.353 1.00 0.24 N ATOM 723 CA ALA A 47 -1.312 -1.305 6.942 1.00 0.30 C ATOM 724 C ALA A 47 0.202 -1.352 7.172 1.00 0.51 C ATOM 725 O ALA A 47 0.930 -0.475 6.753 1.00 1.49 O ATOM 726 CB ALA A 47 -1.612 -1.539 5.460 1.00 0.21 C ATOM 0 H ALA A 47 -2.298 0.563 6.614 1.00 0.24 H new ATOM 0 HA ALA A 47 -1.791 -2.083 7.537 1.00 0.30 H new ATOM 0 HB1 ALA A 47 -1.225 -2.513 5.160 1.00 0.21 H new ATOM 0 HB2 ALA A 47 -2.690 -1.511 5.298 1.00 0.21 H new ATOM 0 HB3 ALA A 47 -1.136 -0.760 4.865 1.00 0.21 H new ATOM 732 N LYS A 48 0.681 -2.376 7.837 1.00 0.60 N ATOM 733 CA LYS A 48 2.150 -2.492 8.101 1.00 0.53 C ATOM 734 C LYS A 48 2.780 -3.469 7.103 1.00 0.42 C ATOM 735 O LYS A 48 3.972 -3.708 7.128 1.00 0.51 O ATOM 736 CB LYS A 48 2.368 -3.014 9.522 1.00 0.68 C ATOM 737 CG LYS A 48 1.964 -1.935 10.531 1.00 1.13 C ATOM 738 CD LYS A 48 2.254 -2.418 11.958 1.00 1.72 C ATOM 739 CE LYS A 48 1.287 -3.543 12.349 1.00 2.29 C ATOM 740 NZ LYS A 48 1.277 -3.690 13.832 1.00 2.97 N ATOM 0 H LYS A 48 0.116 -3.139 8.209 1.00 0.60 H new ATOM 0 HA LYS A 48 2.615 -1.512 7.991 1.00 0.53 H new ATOM 0 HB2 LYS A 48 1.779 -3.917 9.683 1.00 0.68 H new ATOM 0 HB3 LYS A 48 3.414 -3.286 9.664 1.00 0.68 H new ATOM 0 HG2 LYS A 48 2.512 -1.015 10.331 1.00 1.13 H new ATOM 0 HG3 LYS A 48 0.904 -1.704 10.424 1.00 1.13 H new ATOM 0 HD2 LYS A 48 3.282 -2.773 12.026 1.00 1.72 H new ATOM 0 HD3 LYS A 48 2.157 -1.587 12.657 1.00 1.72 H new ATOM 0 HE2 LYS A 48 0.284 -3.318 11.988 1.00 2.29 H new ATOM 0 HE3 LYS A 48 1.592 -4.479 11.881 1.00 2.29 H new ATOM 0 HZ1 LYS A 48 0.622 -4.452 14.101 1.00 2.97 H new ATOM 0 HZ2 LYS A 48 2.235 -3.923 14.164 1.00 2.97 H new ATOM 0 HZ3 LYS A 48 0.967 -2.798 14.267 1.00 2.97 H new ATOM 754 N THR A 49 1.990 -4.032 6.221 1.00 0.35 N ATOM 755 CA THR A 49 2.531 -4.996 5.205 1.00 0.42 C ATOM 756 C THR A 49 2.040 -4.583 3.819 1.00 0.62 C ATOM 757 O THR A 49 0.920 -4.143 3.655 1.00 1.59 O ATOM 758 CB THR A 49 2.038 -6.411 5.522 1.00 0.45 C ATOM 759 OG1 THR A 49 0.619 -6.419 5.571 1.00 0.57 O ATOM 760 CG2 THR A 49 2.601 -6.862 6.871 1.00 0.48 C ATOM 0 H THR A 49 0.986 -3.865 6.159 1.00 0.35 H new ATOM 0 HA THR A 49 3.621 -4.984 5.231 1.00 0.42 H new ATOM 0 HB THR A 49 2.377 -7.095 4.744 1.00 0.45 H new ATOM 0 HG1 THR A 49 0.293 -7.335 5.452 1.00 0.57 H new ATOM 0 HG21 THR A 49 2.249 -7.869 7.094 1.00 0.48 H new ATOM 0 HG22 THR A 49 3.690 -6.860 6.830 1.00 0.48 H new ATOM 0 HG23 THR A 49 2.266 -6.179 7.652 1.00 0.48 H new ATOM 768 N VAL A 50 2.871 -4.713 2.821 1.00 0.44 N ATOM 769 CA VAL A 50 2.453 -4.317 1.445 1.00 0.33 C ATOM 770 C VAL A 50 1.393 -5.288 0.927 1.00 0.37 C ATOM 771 O VAL A 50 0.347 -4.893 0.457 1.00 0.40 O ATOM 772 CB VAL A 50 3.659 -4.382 0.517 1.00 0.42 C ATOM 773 CG1 VAL A 50 3.289 -3.789 -0.843 1.00 0.47 C ATOM 774 CG2 VAL A 50 4.832 -3.607 1.129 1.00 0.44 C ATOM 0 H VAL A 50 3.821 -5.076 2.898 1.00 0.44 H new ATOM 0 HA VAL A 50 2.048 -3.306 1.473 1.00 0.33 H new ATOM 0 HB VAL A 50 3.958 -5.422 0.385 1.00 0.42 H new ATOM 0 HG11 VAL A 50 4.152 -3.835 -1.507 1.00 0.47 H new ATOM 0 HG12 VAL A 50 2.467 -4.358 -1.276 1.00 0.47 H new ATOM 0 HG13 VAL A 50 2.984 -2.750 -0.716 1.00 0.47 H new ATOM 0 HG21 VAL A 50 5.691 -3.658 0.460 1.00 0.44 H new ATOM 0 HG22 VAL A 50 4.545 -2.565 1.272 1.00 0.44 H new ATOM 0 HG23 VAL A 50 5.096 -4.046 2.091 1.00 0.44 H new ATOM 784 N GLU A 51 1.662 -6.561 1.007 1.00 0.43 N ATOM 785 CA GLU A 51 0.674 -7.559 0.518 1.00 0.53 C ATOM 786 C GLU A 51 -0.616 -7.383 1.309 1.00 0.49 C ATOM 787 O GLU A 51 -1.705 -7.460 0.776 1.00 0.62 O ATOM 788 CB GLU A 51 1.230 -8.973 0.720 1.00 0.66 C ATOM 789 CG GLU A 51 0.219 -10.006 0.213 1.00 1.57 C ATOM 790 CD GLU A 51 0.785 -11.413 0.410 1.00 1.95 C ATOM 791 OE1 GLU A 51 1.955 -11.518 0.735 1.00 2.14 O ATOM 792 OE2 GLU A 51 0.038 -12.362 0.230 1.00 2.64 O ATOM 0 H GLU A 51 2.523 -6.952 1.390 1.00 0.43 H new ATOM 0 HA GLU A 51 0.478 -7.412 -0.544 1.00 0.53 H new ATOM 0 HB2 GLU A 51 2.174 -9.082 0.186 1.00 0.66 H new ATOM 0 HB3 GLU A 51 1.440 -9.144 1.776 1.00 0.66 H new ATOM 0 HG2 GLU A 51 -0.723 -9.903 0.751 1.00 1.57 H new ATOM 0 HG3 GLU A 51 0.004 -9.833 -0.842 1.00 1.57 H new ATOM 799 N GLY A 52 -0.498 -7.144 2.581 1.00 0.40 N ATOM 800 CA GLY A 52 -1.710 -6.956 3.417 1.00 0.41 C ATOM 801 C GLY A 52 -2.584 -5.856 2.813 1.00 0.31 C ATOM 802 O GLY A 52 -3.792 -5.879 2.943 1.00 0.35 O ATOM 0 H GLY A 52 0.389 -7.070 3.080 1.00 0.40 H new ATOM 0 HA2 GLY A 52 -2.271 -7.889 3.477 1.00 0.41 H new ATOM 0 HA3 GLY A 52 -1.424 -6.690 4.435 1.00 0.41 H new ATOM 806 N VAL A 53 -1.998 -4.885 2.158 1.00 0.22 N ATOM 807 CA VAL A 53 -2.836 -3.798 1.567 1.00 0.15 C ATOM 808 C VAL A 53 -3.785 -4.396 0.519 1.00 0.14 C ATOM 809 O VAL A 53 -4.974 -4.146 0.533 1.00 0.17 O ATOM 810 CB VAL A 53 -1.943 -2.736 0.912 1.00 0.14 C ATOM 811 CG1 VAL A 53 -2.812 -1.736 0.140 1.00 0.19 C ATOM 812 CG2 VAL A 53 -1.155 -1.993 1.993 1.00 0.14 C ATOM 0 H VAL A 53 -0.993 -4.798 2.009 1.00 0.22 H new ATOM 0 HA VAL A 53 -3.418 -3.327 2.359 1.00 0.15 H new ATOM 0 HB VAL A 53 -1.251 -3.222 0.224 1.00 0.14 H new ATOM 0 HG11 VAL A 53 -2.175 -0.983 -0.324 1.00 0.19 H new ATOM 0 HG12 VAL A 53 -3.374 -2.262 -0.632 1.00 0.19 H new ATOM 0 HG13 VAL A 53 -3.506 -1.251 0.827 1.00 0.19 H new ATOM 0 HG21 VAL A 53 -0.521 -1.239 1.527 1.00 0.14 H new ATOM 0 HG22 VAL A 53 -1.848 -1.509 2.681 1.00 0.14 H new ATOM 0 HG23 VAL A 53 -0.534 -2.701 2.542 1.00 0.14 H new ATOM 822 N LYS A 54 -3.271 -5.179 -0.395 1.00 0.18 N ATOM 823 CA LYS A 54 -4.150 -5.782 -1.444 1.00 0.21 C ATOM 824 C LYS A 54 -4.888 -7.007 -0.889 1.00 0.20 C ATOM 825 O LYS A 54 -6.026 -7.259 -1.231 1.00 0.21 O ATOM 826 CB LYS A 54 -3.300 -6.189 -2.654 1.00 0.26 C ATOM 827 CG LYS A 54 -2.230 -7.202 -2.228 1.00 0.30 C ATOM 828 CD LYS A 54 -1.365 -7.600 -3.435 1.00 0.78 C ATOM 829 CE LYS A 54 -0.302 -6.528 -3.711 1.00 1.14 C ATOM 830 NZ LYS A 54 0.646 -7.032 -4.743 1.00 1.73 N ATOM 0 H LYS A 54 -2.284 -5.427 -0.461 1.00 0.18 H new ATOM 0 HA LYS A 54 -4.890 -5.043 -1.751 1.00 0.21 H new ATOM 0 HB2 LYS A 54 -3.936 -6.623 -3.426 1.00 0.26 H new ATOM 0 HB3 LYS A 54 -2.826 -5.309 -3.088 1.00 0.26 H new ATOM 0 HG2 LYS A 54 -1.602 -6.772 -1.447 1.00 0.30 H new ATOM 0 HG3 LYS A 54 -2.705 -8.087 -1.804 1.00 0.30 H new ATOM 0 HD2 LYS A 54 -0.882 -8.558 -3.244 1.00 0.78 H new ATOM 0 HD3 LYS A 54 -1.995 -7.730 -4.315 1.00 0.78 H new ATOM 0 HE2 LYS A 54 -0.776 -5.608 -4.054 1.00 1.14 H new ATOM 0 HE3 LYS A 54 0.235 -6.287 -2.794 1.00 1.14 H new ATOM 0 HZ1 LYS A 54 1.369 -6.309 -4.933 1.00 1.73 H new ATOM 0 HZ2 LYS A 54 1.106 -7.899 -4.398 1.00 1.73 H new ATOM 0 HZ3 LYS A 54 0.126 -7.241 -5.619 1.00 1.73 H new ATOM 844 N ALA A 55 -4.254 -7.772 -0.043 1.00 0.22 N ATOM 845 CA ALA A 55 -4.925 -8.981 0.520 1.00 0.23 C ATOM 846 C ALA A 55 -6.035 -8.555 1.481 1.00 0.20 C ATOM 847 O ALA A 55 -6.907 -9.327 1.827 1.00 0.19 O ATOM 848 CB ALA A 55 -3.901 -9.831 1.272 1.00 0.30 C ATOM 0 H ALA A 55 -3.301 -7.613 0.283 1.00 0.22 H new ATOM 0 HA ALA A 55 -5.356 -9.564 -0.294 1.00 0.23 H new ATOM 0 HB1 ALA A 55 -4.392 -10.713 1.683 1.00 0.30 H new ATOM 0 HB2 ALA A 55 -3.112 -10.141 0.587 1.00 0.30 H new ATOM 0 HB3 ALA A 55 -3.468 -9.246 2.083 1.00 0.30 H new ATOM 854 N LEU A 56 -5.998 -7.334 1.927 1.00 0.20 N ATOM 855 CA LEU A 56 -7.037 -6.845 2.867 1.00 0.21 C ATOM 856 C LEU A 56 -8.284 -6.433 2.084 1.00 0.18 C ATOM 857 O LEU A 56 -9.384 -6.860 2.369 1.00 0.19 O ATOM 858 CB LEU A 56 -6.470 -5.645 3.634 1.00 0.26 C ATOM 859 CG LEU A 56 -7.565 -4.941 4.442 1.00 0.30 C ATOM 860 CD1 LEU A 56 -8.285 -5.955 5.340 1.00 0.34 C ATOM 861 CD2 LEU A 56 -6.919 -3.855 5.314 1.00 0.46 C ATOM 0 H LEU A 56 -5.285 -6.648 1.678 1.00 0.20 H new ATOM 0 HA LEU A 56 -7.314 -7.631 3.569 1.00 0.21 H new ATOM 0 HB2 LEU A 56 -5.677 -5.979 4.303 1.00 0.26 H new ATOM 0 HB3 LEU A 56 -6.021 -4.941 2.934 1.00 0.26 H new ATOM 0 HG LEU A 56 -8.289 -4.492 3.762 1.00 0.30 H new ATOM 0 HD11 LEU A 56 -9.062 -5.447 5.912 1.00 0.34 H new ATOM 0 HD12 LEU A 56 -8.737 -6.731 4.723 1.00 0.34 H new ATOM 0 HD13 LEU A 56 -7.568 -6.408 6.025 1.00 0.34 H new ATOM 0 HD21 LEU A 56 -7.690 -3.347 5.894 1.00 0.46 H new ATOM 0 HD22 LEU A 56 -6.198 -4.313 5.991 1.00 0.46 H new ATOM 0 HD23 LEU A 56 -6.409 -3.132 4.677 1.00 0.46 H new ATOM 873 N ILE A 57 -8.113 -5.581 1.111 1.00 0.16 N ATOM 874 CA ILE A 57 -9.272 -5.096 0.309 1.00 0.17 C ATOM 875 C ILE A 57 -9.832 -6.207 -0.579 1.00 0.17 C ATOM 876 O ILE A 57 -11.030 -6.330 -0.739 1.00 0.20 O ATOM 877 CB ILE A 57 -8.812 -3.942 -0.572 1.00 0.18 C ATOM 878 CG1 ILE A 57 -8.283 -2.819 0.326 1.00 0.19 C ATOM 879 CG2 ILE A 57 -9.992 -3.424 -1.393 1.00 0.23 C ATOM 880 CD1 ILE A 57 -7.580 -1.737 -0.503 1.00 0.21 C ATOM 0 H ILE A 57 -7.210 -5.196 0.834 1.00 0.16 H new ATOM 0 HA ILE A 57 -10.057 -4.772 0.993 1.00 0.17 H new ATOM 0 HB ILE A 57 -8.027 -4.281 -1.248 1.00 0.18 H new ATOM 0 HG12 ILE A 57 -9.108 -2.376 0.884 1.00 0.19 H new ATOM 0 HG13 ILE A 57 -7.588 -3.231 1.058 1.00 0.19 H new ATOM 0 HG21 ILE A 57 -9.662 -2.598 -2.023 1.00 0.23 H new ATOM 0 HG22 ILE A 57 -10.379 -4.227 -2.020 1.00 0.23 H new ATOM 0 HG23 ILE A 57 -10.778 -3.077 -0.722 1.00 0.23 H new ATOM 0 HD11 ILE A 57 -7.214 -0.952 0.159 1.00 0.21 H new ATOM 0 HD12 ILE A 57 -6.741 -2.178 -1.041 1.00 0.21 H new ATOM 0 HD13 ILE A 57 -8.285 -1.310 -1.217 1.00 0.21 H new ATOM 892 N ASP A 58 -8.991 -7.011 -1.169 1.00 0.16 N ATOM 893 CA ASP A 58 -9.525 -8.088 -2.050 1.00 0.19 C ATOM 894 C ASP A 58 -10.523 -8.919 -1.246 1.00 0.19 C ATOM 895 O ASP A 58 -11.523 -9.378 -1.761 1.00 0.22 O ATOM 896 CB ASP A 58 -8.382 -8.976 -2.552 1.00 0.21 C ATOM 897 CG ASP A 58 -7.720 -9.677 -1.370 1.00 0.50 C ATOM 898 OD1 ASP A 58 -7.888 -9.203 -0.263 1.00 1.11 O ATOM 899 OD2 ASP A 58 -7.057 -10.677 -1.593 1.00 1.17 O ATOM 0 H ASP A 58 -7.975 -6.972 -1.082 1.00 0.16 H new ATOM 0 HA ASP A 58 -10.020 -7.648 -2.916 1.00 0.19 H new ATOM 0 HB2 ASP A 58 -8.764 -9.714 -3.257 1.00 0.21 H new ATOM 0 HB3 ASP A 58 -7.648 -8.373 -3.087 1.00 0.21 H new ATOM 904 N GLU A 59 -10.273 -9.088 0.023 1.00 0.18 N ATOM 905 CA GLU A 59 -11.217 -9.856 0.870 1.00 0.21 C ATOM 906 C GLU A 59 -12.487 -9.023 1.033 1.00 0.24 C ATOM 907 O GLU A 59 -13.591 -9.529 1.003 1.00 0.30 O ATOM 908 CB GLU A 59 -10.583 -10.101 2.242 1.00 0.23 C ATOM 909 CG GLU A 59 -9.431 -11.099 2.106 1.00 0.25 C ATOM 910 CD GLU A 59 -9.983 -12.479 1.740 1.00 0.38 C ATOM 911 OE1 GLU A 59 -10.764 -13.006 2.516 1.00 1.04 O ATOM 912 OE2 GLU A 59 -9.616 -12.984 0.693 1.00 0.98 O ATOM 0 H GLU A 59 -9.452 -8.725 0.508 1.00 0.18 H new ATOM 0 HA GLU A 59 -11.450 -10.817 0.411 1.00 0.21 H new ATOM 0 HB2 GLU A 59 -10.217 -9.162 2.657 1.00 0.23 H new ATOM 0 HB3 GLU A 59 -11.331 -10.486 2.936 1.00 0.23 H new ATOM 0 HG2 GLU A 59 -8.733 -10.761 1.340 1.00 0.25 H new ATOM 0 HG3 GLU A 59 -8.874 -11.156 3.041 1.00 0.25 H new ATOM 919 N ILE A 60 -12.326 -7.736 1.202 1.00 0.23 N ATOM 920 CA ILE A 60 -13.505 -6.844 1.366 1.00 0.27 C ATOM 921 C ILE A 60 -14.261 -6.742 0.038 1.00 0.28 C ATOM 922 O ILE A 60 -15.475 -6.752 0.000 1.00 0.33 O ATOM 923 CB ILE A 60 -13.023 -5.455 1.793 1.00 0.28 C ATOM 924 CG1 ILE A 60 -12.273 -5.573 3.130 1.00 0.29 C ATOM 925 CG2 ILE A 60 -14.225 -4.523 1.960 1.00 0.33 C ATOM 926 CD1 ILE A 60 -11.555 -4.258 3.481 1.00 0.27 C ATOM 0 H ILE A 60 -11.422 -7.265 1.233 1.00 0.23 H new ATOM 0 HA ILE A 60 -14.173 -7.251 2.126 1.00 0.27 H new ATOM 0 HB ILE A 60 -12.357 -5.047 1.032 1.00 0.28 H new ATOM 0 HG12 ILE A 60 -12.975 -5.830 3.923 1.00 0.29 H new ATOM 0 HG13 ILE A 60 -11.546 -6.383 3.073 1.00 0.29 H new ATOM 0 HG21 ILE A 60 -13.880 -3.535 2.264 1.00 0.33 H new ATOM 0 HG22 ILE A 60 -14.759 -4.445 1.013 1.00 0.33 H new ATOM 0 HG23 ILE A 60 -14.893 -4.924 2.722 1.00 0.33 H new ATOM 0 HD11 ILE A 60 -11.033 -4.371 4.431 1.00 0.27 H new ATOM 0 HD12 ILE A 60 -10.836 -4.016 2.699 1.00 0.27 H new ATOM 0 HD13 ILE A 60 -12.287 -3.454 3.562 1.00 0.27 H new ATOM 938 N LEU A 61 -13.549 -6.653 -1.054 1.00 0.25 N ATOM 939 CA LEU A 61 -14.220 -6.562 -2.382 1.00 0.30 C ATOM 940 C LEU A 61 -14.877 -7.901 -2.719 1.00 0.33 C ATOM 941 O LEU A 61 -15.851 -7.960 -3.443 1.00 0.46 O ATOM 942 CB LEU A 61 -13.195 -6.196 -3.464 1.00 0.29 C ATOM 943 CG LEU A 61 -12.822 -4.708 -3.365 1.00 0.32 C ATOM 944 CD1 LEU A 61 -11.661 -4.420 -4.324 1.00 1.15 C ATOM 945 CD2 LEU A 61 -14.033 -3.818 -3.733 1.00 1.27 C ATOM 0 H LEU A 61 -12.529 -6.639 -1.083 1.00 0.25 H new ATOM 0 HA LEU A 61 -14.985 -5.786 -2.344 1.00 0.30 H new ATOM 0 HB2 LEU A 61 -12.302 -6.810 -3.351 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -13.606 -6.410 -4.451 1.00 0.29 H new ATOM 0 HG LEU A 61 -12.526 -4.482 -2.341 1.00 0.32 H new ATOM 0 HD11 LEU A 61 -11.390 -3.366 -4.261 1.00 1.15 H new ATOM 0 HD12 LEU A 61 -10.802 -5.033 -4.050 1.00 1.15 H new ATOM 0 HD13 LEU A 61 -11.965 -4.656 -5.344 1.00 1.15 H new ATOM 0 HD21 LEU A 61 -13.749 -2.768 -3.657 1.00 1.27 H new ATOM 0 HD22 LEU A 61 -14.348 -4.036 -4.754 1.00 1.27 H new ATOM 0 HD23 LEU A 61 -14.856 -4.022 -3.048 1.00 1.27 H new ATOM 957 N ALA A 62 -14.353 -8.977 -2.203 1.00 0.28 N ATOM 958 CA ALA A 62 -14.951 -10.310 -2.498 1.00 0.32 C ATOM 959 C ALA A 62 -16.404 -10.326 -2.018 1.00 0.37 C ATOM 960 O ALA A 62 -17.278 -10.857 -2.674 1.00 0.48 O ATOM 961 CB ALA A 62 -14.158 -11.397 -1.767 1.00 0.31 C ATOM 0 H ALA A 62 -13.538 -8.992 -1.590 1.00 0.28 H new ATOM 0 HA ALA A 62 -14.918 -10.499 -3.571 1.00 0.32 H new ATOM 0 HB1 ALA A 62 -14.594 -12.372 -1.982 1.00 0.31 H new ATOM 0 HB2 ALA A 62 -13.122 -11.381 -2.105 1.00 0.31 H new ATOM 0 HB3 ALA A 62 -14.193 -11.213 -0.693 1.00 0.31 H new