USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=8 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+ -173:sc= 0.577 (180deg=0.552) USER MOD Single : A 28 ASN : amide:sc= -1.33 X(o=-1.3,f=-1.2) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc= -0.0172 K(o=-0.017,f=-2!) USER MOD Single : A 46 ASN : amide:sc=-0.00775 X(o=-0.0077,f=0) USER MOD Single : A 48 LYS NZ :NH3+ -120:sc= -1.21 (180deg=-3.5!) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.198 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 273 N SER A 19 6.126 3.982 -3.021 1.00 0.49 N ATOM 274 CA SER A 19 5.288 2.898 -3.609 1.00 0.33 C ATOM 275 C SER A 19 4.149 2.529 -2.653 1.00 0.29 C ATOM 276 O SER A 19 3.030 2.303 -3.069 1.00 0.28 O ATOM 277 CB SER A 19 6.161 1.669 -3.852 1.00 0.41 C ATOM 278 OG SER A 19 5.369 0.630 -4.413 1.00 0.80 O ATOM 0 HA SER A 19 4.861 3.247 -4.549 1.00 0.33 H new ATOM 0 HB2 SER A 19 6.981 1.919 -4.525 1.00 0.41 H new ATOM 0 HB3 SER A 19 6.607 1.335 -2.915 1.00 0.41 H new ATOM 0 HG SER A 19 5.929 -0.159 -4.571 1.00 0.80 H new ATOM 284 N LEU A 20 4.420 2.459 -1.378 1.00 0.31 N ATOM 285 CA LEU A 20 3.342 2.096 -0.413 1.00 0.32 C ATOM 286 C LEU A 20 2.221 3.128 -0.508 1.00 0.25 C ATOM 287 O LEU A 20 1.051 2.798 -0.478 1.00 0.23 O ATOM 288 CB LEU A 20 3.910 2.092 1.010 1.00 0.41 C ATOM 289 CG LEU A 20 4.883 0.915 1.189 1.00 0.45 C ATOM 290 CD1 LEU A 20 5.648 1.087 2.507 1.00 0.99 C ATOM 291 CD2 LEU A 20 4.117 -0.423 1.215 1.00 1.09 C ATOM 0 H LEU A 20 5.335 2.636 -0.964 1.00 0.31 H new ATOM 0 HA LEU A 20 2.954 1.105 -0.650 1.00 0.32 H new ATOM 0 HB2 LEU A 20 4.425 3.032 1.207 1.00 0.41 H new ATOM 0 HB3 LEU A 20 3.098 2.016 1.733 1.00 0.41 H new ATOM 0 HG LEU A 20 5.579 0.904 0.350 1.00 0.45 H new ATOM 0 HD11 LEU A 20 6.339 0.254 2.638 1.00 0.99 H new ATOM 0 HD12 LEU A 20 6.207 2.022 2.484 1.00 0.99 H new ATOM 0 HD13 LEU A 20 4.942 1.107 3.337 1.00 0.99 H new ATOM 0 HD21 LEU A 20 4.823 -1.244 1.342 1.00 1.09 H new ATOM 0 HD22 LEU A 20 3.409 -0.421 2.044 1.00 1.09 H new ATOM 0 HD23 LEU A 20 3.577 -0.551 0.277 1.00 1.09 H new ATOM 303 N ALA A 21 2.568 4.379 -0.616 1.00 0.24 N ATOM 304 CA ALA A 21 1.529 5.434 -0.708 1.00 0.22 C ATOM 305 C ALA A 21 0.658 5.207 -1.947 1.00 0.18 C ATOM 306 O ALA A 21 -0.552 5.278 -1.884 1.00 0.19 O ATOM 307 CB ALA A 21 2.204 6.804 -0.797 1.00 0.27 C ATOM 0 H ALA A 21 3.531 4.715 -0.644 1.00 0.24 H new ATOM 0 HA ALA A 21 0.898 5.394 0.180 1.00 0.22 H new ATOM 0 HB1 ALA A 21 1.443 7.581 -0.865 1.00 0.27 H new ATOM 0 HB2 ALA A 21 2.812 6.968 0.092 1.00 0.27 H new ATOM 0 HB3 ALA A 21 2.839 6.840 -1.682 1.00 0.27 H new ATOM 313 N GLU A 22 1.255 4.947 -3.080 1.00 0.18 N ATOM 314 CA GLU A 22 0.441 4.734 -4.312 1.00 0.19 C ATOM 315 C GLU A 22 -0.503 3.549 -4.111 1.00 0.18 C ATOM 316 O GLU A 22 -1.684 3.636 -4.375 1.00 0.21 O ATOM 317 CB GLU A 22 1.363 4.451 -5.499 1.00 0.24 C ATOM 318 CG GLU A 22 0.538 4.385 -6.785 1.00 0.50 C ATOM 319 CD GLU A 22 1.467 4.133 -7.973 1.00 0.68 C ATOM 320 OE1 GLU A 22 2.671 4.186 -7.779 1.00 1.15 O ATOM 321 OE2 GLU A 22 0.961 3.897 -9.058 1.00 1.27 O ATOM 0 H GLU A 22 2.265 4.873 -3.205 1.00 0.18 H new ATOM 0 HA GLU A 22 -0.143 5.633 -4.511 1.00 0.19 H new ATOM 0 HB2 GLU A 22 2.119 5.232 -5.580 1.00 0.24 H new ATOM 0 HB3 GLU A 22 1.892 3.510 -5.346 1.00 0.24 H new ATOM 0 HG2 GLU A 22 -0.203 3.589 -6.714 1.00 0.50 H new ATOM 0 HG3 GLU A 22 -0.008 5.317 -6.928 1.00 0.50 H new ATOM 328 N ALA A 23 0.003 2.444 -3.639 1.00 0.18 N ATOM 329 CA ALA A 23 -0.881 1.268 -3.422 1.00 0.19 C ATOM 330 C ALA A 23 -1.969 1.656 -2.425 1.00 0.15 C ATOM 331 O ALA A 23 -3.133 1.361 -2.610 1.00 0.16 O ATOM 332 CB ALA A 23 -0.062 0.107 -2.856 1.00 0.23 C ATOM 0 H ALA A 23 0.984 2.306 -3.396 1.00 0.18 H new ATOM 0 HA ALA A 23 -1.330 0.960 -4.366 1.00 0.19 H new ATOM 0 HB1 ALA A 23 -0.712 -0.754 -2.698 1.00 0.23 H new ATOM 0 HB2 ALA A 23 0.727 -0.159 -3.559 1.00 0.23 H new ATOM 0 HB3 ALA A 23 0.383 0.405 -1.907 1.00 0.23 H new ATOM 338 N LYS A 24 -1.595 2.323 -1.370 1.00 0.15 N ATOM 339 CA LYS A 24 -2.600 2.743 -0.359 1.00 0.18 C ATOM 340 C LYS A 24 -3.488 3.839 -0.952 1.00 0.19 C ATOM 341 O LYS A 24 -4.684 3.863 -0.741 1.00 0.26 O ATOM 342 CB LYS A 24 -1.873 3.283 0.871 1.00 0.22 C ATOM 343 CG LYS A 24 -1.173 2.132 1.593 1.00 0.21 C ATOM 344 CD LYS A 24 -0.445 2.673 2.824 1.00 0.27 C ATOM 345 CE LYS A 24 0.256 1.523 3.550 1.00 0.53 C ATOM 346 NZ LYS A 24 0.638 1.964 4.921 1.00 1.23 N ATOM 0 H LYS A 24 -0.634 2.596 -1.165 1.00 0.15 H new ATOM 0 HA LYS A 24 -3.219 1.892 -0.075 1.00 0.18 H new ATOM 0 HB2 LYS A 24 -1.144 4.037 0.574 1.00 0.22 H new ATOM 0 HB3 LYS A 24 -2.581 3.770 1.541 1.00 0.22 H new ATOM 0 HG2 LYS A 24 -1.902 1.378 1.890 1.00 0.21 H new ATOM 0 HG3 LYS A 24 -0.465 1.645 0.923 1.00 0.21 H new ATOM 0 HD2 LYS A 24 0.284 3.427 2.526 1.00 0.27 H new ATOM 0 HD3 LYS A 24 -1.154 3.161 3.493 1.00 0.27 H new ATOM 0 HE2 LYS A 24 -0.404 0.657 3.605 1.00 0.53 H new ATOM 0 HE3 LYS A 24 1.142 1.214 2.995 1.00 0.53 H new ATOM 0 HZ1 LYS A 24 1.217 1.228 5.374 1.00 1.23 H new ATOM 0 HZ2 LYS A 24 1.184 2.847 4.862 1.00 1.23 H new ATOM 0 HZ3 LYS A 24 -0.220 2.125 5.486 1.00 1.23 H new ATOM 360 N VAL A 25 -2.913 4.750 -1.696 1.00 0.19 N ATOM 361 CA VAL A 25 -3.732 5.840 -2.300 1.00 0.23 C ATOM 362 C VAL A 25 -4.675 5.252 -3.355 1.00 0.24 C ATOM 363 O VAL A 25 -5.844 5.581 -3.401 1.00 0.27 O ATOM 364 CB VAL A 25 -2.808 6.889 -2.937 1.00 0.27 C ATOM 365 CG1 VAL A 25 -3.639 7.875 -3.775 1.00 0.34 C ATOM 366 CG2 VAL A 25 -2.056 7.659 -1.829 1.00 0.29 C ATOM 0 H VAL A 25 -1.916 4.785 -1.910 1.00 0.19 H new ATOM 0 HA VAL A 25 -4.327 6.320 -1.524 1.00 0.23 H new ATOM 0 HB VAL A 25 -2.088 6.387 -3.583 1.00 0.27 H new ATOM 0 HG11 VAL A 25 -2.979 8.617 -4.224 1.00 0.34 H new ATOM 0 HG12 VAL A 25 -4.164 7.332 -4.561 1.00 0.34 H new ATOM 0 HG13 VAL A 25 -4.364 8.376 -3.134 1.00 0.34 H new ATOM 0 HG21 VAL A 25 -1.401 8.403 -2.283 1.00 0.29 H new ATOM 0 HG22 VAL A 25 -2.776 8.157 -1.180 1.00 0.29 H new ATOM 0 HG23 VAL A 25 -1.460 6.961 -1.241 1.00 0.29 H new ATOM 376 N LEU A 26 -4.189 4.382 -4.198 1.00 0.22 N ATOM 377 CA LEU A 26 -5.082 3.784 -5.230 1.00 0.25 C ATOM 378 C LEU A 26 -6.229 3.040 -4.542 1.00 0.23 C ATOM 379 O LEU A 26 -7.369 3.119 -4.957 1.00 0.28 O ATOM 380 CB LEU A 26 -4.291 2.807 -6.110 1.00 0.26 C ATOM 381 CG LEU A 26 -3.312 3.567 -7.016 1.00 0.31 C ATOM 382 CD1 LEU A 26 -2.418 2.551 -7.737 1.00 0.73 C ATOM 383 CD2 LEU A 26 -4.083 4.411 -8.056 1.00 0.78 C ATOM 0 H LEU A 26 -3.221 4.062 -4.217 1.00 0.22 H new ATOM 0 HA LEU A 26 -5.485 4.579 -5.857 1.00 0.25 H new ATOM 0 HB2 LEU A 26 -3.743 2.105 -5.482 1.00 0.26 H new ATOM 0 HB3 LEU A 26 -4.978 2.220 -6.719 1.00 0.26 H new ATOM 0 HG LEU A 26 -2.704 4.238 -6.409 1.00 0.31 H new ATOM 0 HD11 LEU A 26 -1.717 3.078 -8.385 1.00 0.73 H new ATOM 0 HD12 LEU A 26 -1.864 1.967 -7.002 1.00 0.73 H new ATOM 0 HD13 LEU A 26 -3.036 1.884 -8.338 1.00 0.73 H new ATOM 0 HD21 LEU A 26 -3.374 4.943 -8.690 1.00 0.78 H new ATOM 0 HD22 LEU A 26 -4.699 3.756 -8.671 1.00 0.78 H new ATOM 0 HD23 LEU A 26 -4.720 5.130 -7.541 1.00 0.78 H new ATOM 395 N ALA A 27 -5.940 2.321 -3.494 1.00 0.18 N ATOM 396 CA ALA A 27 -7.017 1.576 -2.782 1.00 0.18 C ATOM 397 C ALA A 27 -7.847 2.550 -1.940 1.00 0.16 C ATOM 398 O ALA A 27 -8.991 2.291 -1.624 1.00 0.19 O ATOM 399 CB ALA A 27 -6.386 0.517 -1.874 1.00 0.20 C ATOM 0 H ALA A 27 -5.005 2.216 -3.099 1.00 0.18 H new ATOM 0 HA ALA A 27 -7.666 1.090 -3.510 1.00 0.18 H new ATOM 0 HB1 ALA A 27 -7.171 -0.029 -1.352 1.00 0.20 H new ATOM 0 HB2 ALA A 27 -5.800 -0.177 -2.477 1.00 0.20 H new ATOM 0 HB3 ALA A 27 -5.736 1.002 -1.146 1.00 0.20 H new ATOM 405 N ASN A 28 -7.276 3.660 -1.563 1.00 0.15 N ATOM 406 CA ASN A 28 -8.027 4.640 -0.728 1.00 0.14 C ATOM 407 C ASN A 28 -9.278 5.110 -1.478 1.00 0.15 C ATOM 408 O ASN A 28 -10.369 5.100 -0.943 1.00 0.18 O ATOM 409 CB ASN A 28 -7.124 5.841 -0.435 1.00 0.15 C ATOM 410 CG ASN A 28 -7.846 6.815 0.499 1.00 0.17 C ATOM 411 OD1 ASN A 28 -8.534 7.709 0.050 1.00 0.22 O ATOM 412 ND2 ASN A 28 -7.707 6.682 1.791 1.00 0.22 N ATOM 0 H ASN A 28 -6.321 3.931 -1.797 1.00 0.15 H new ATOM 0 HA ASN A 28 -8.329 4.168 0.207 1.00 0.14 H new ATOM 0 HB2 ASN A 28 -6.194 5.505 0.023 1.00 0.15 H new ATOM 0 HB3 ASN A 28 -6.858 6.344 -1.365 1.00 0.15 H new ATOM 0 HD21 ASN A 28 -8.177 7.330 2.424 1.00 0.22 H new ATOM 0 HD22 ASN A 28 -7.129 5.931 2.167 1.00 0.22 H new ATOM 419 N ARG A 29 -9.136 5.522 -2.710 1.00 0.18 N ATOM 420 CA ARG A 29 -10.329 5.989 -3.472 1.00 0.22 C ATOM 421 C ARG A 29 -11.223 4.801 -3.849 1.00 0.19 C ATOM 422 O ARG A 29 -12.419 4.945 -4.010 1.00 0.21 O ATOM 423 CB ARG A 29 -9.896 6.737 -4.736 1.00 0.31 C ATOM 424 CG ARG A 29 -8.851 5.920 -5.513 1.00 1.18 C ATOM 425 CD ARG A 29 -8.694 6.464 -6.958 1.00 1.46 C ATOM 426 NE ARG A 29 -7.242 6.683 -7.280 1.00 2.22 N ATOM 427 CZ ARG A 29 -6.482 7.448 -6.541 1.00 2.79 C ATOM 428 NH1 ARG A 29 -6.988 8.102 -5.533 1.00 2.95 N ATOM 429 NH2 ARG A 29 -5.217 7.582 -6.832 1.00 3.73 N ATOM 0 H ARG A 29 -8.252 5.555 -3.218 1.00 0.18 H new ATOM 0 HA ARG A 29 -10.897 6.669 -2.837 1.00 0.22 H new ATOM 0 HB2 ARG A 29 -10.763 6.926 -5.369 1.00 0.31 H new ATOM 0 HB3 ARG A 29 -9.480 7.708 -4.467 1.00 0.31 H new ATOM 0 HG2 ARG A 29 -7.892 5.962 -4.997 1.00 1.18 H new ATOM 0 HG3 ARG A 29 -9.151 4.872 -5.544 1.00 1.18 H new ATOM 0 HD2 ARG A 29 -9.128 5.760 -7.668 1.00 1.46 H new ATOM 0 HD3 ARG A 29 -9.242 7.401 -7.062 1.00 1.46 H new ATOM 0 HE ARG A 29 -6.839 6.223 -8.096 1.00 2.22 H new ATOM 0 HH11 ARG A 29 -7.981 8.018 -5.318 1.00 2.95 H new ATOM 0 HH12 ARG A 29 -6.390 8.697 -4.960 1.00 2.95 H new ATOM 0 HH21 ARG A 29 -4.823 7.090 -7.634 1.00 3.73 H new ATOM 0 HH22 ARG A 29 -4.622 8.178 -6.257 1.00 3.73 H new ATOM 443 N GLU A 30 -10.662 3.632 -4.002 1.00 0.21 N ATOM 444 CA GLU A 30 -11.499 2.452 -4.379 1.00 0.28 C ATOM 445 C GLU A 30 -12.567 2.215 -3.305 1.00 0.27 C ATOM 446 O GLU A 30 -13.709 1.934 -3.607 1.00 0.33 O ATOM 447 CB GLU A 30 -10.606 1.212 -4.499 1.00 0.37 C ATOM 448 CG GLU A 30 -11.422 0.028 -5.028 1.00 0.60 C ATOM 449 CD GLU A 30 -11.866 0.309 -6.466 1.00 0.64 C ATOM 450 OE1 GLU A 30 -11.268 1.170 -7.091 1.00 1.39 O ATOM 451 OE2 GLU A 30 -12.793 -0.341 -6.917 1.00 1.33 O ATOM 0 H GLU A 30 -9.667 3.441 -3.884 1.00 0.21 H new ATOM 0 HA GLU A 30 -11.986 2.643 -5.335 1.00 0.28 H new ATOM 0 HB2 GLU A 30 -9.772 1.418 -5.170 1.00 0.37 H new ATOM 0 HB3 GLU A 30 -10.180 0.965 -3.527 1.00 0.37 H new ATOM 0 HG2 GLU A 30 -10.824 -0.883 -4.993 1.00 0.60 H new ATOM 0 HG3 GLU A 30 -12.293 -0.138 -4.394 1.00 0.60 H new ATOM 458 N LEU A 31 -12.214 2.334 -2.054 1.00 0.23 N ATOM 459 CA LEU A 31 -13.229 2.125 -0.978 1.00 0.28 C ATOM 460 C LEU A 31 -14.201 3.288 -1.023 1.00 0.32 C ATOM 461 O LEU A 31 -15.398 3.136 -0.882 1.00 0.43 O ATOM 462 CB LEU A 31 -12.532 2.121 0.381 1.00 0.26 C ATOM 463 CG LEU A 31 -11.443 1.055 0.384 1.00 0.25 C ATOM 464 CD1 LEU A 31 -10.759 1.023 1.756 1.00 0.27 C ATOM 465 CD2 LEU A 31 -12.052 -0.324 0.066 1.00 0.33 C ATOM 0 H LEU A 31 -11.275 2.565 -1.730 1.00 0.23 H new ATOM 0 HA LEU A 31 -13.747 1.177 -1.125 1.00 0.28 H new ATOM 0 HB2 LEU A 31 -12.099 3.101 0.584 1.00 0.26 H new ATOM 0 HB3 LEU A 31 -13.254 1.922 1.173 1.00 0.26 H new ATOM 0 HG LEU A 31 -10.704 1.296 -0.380 1.00 0.25 H new ATOM 0 HD11 LEU A 31 -9.980 0.260 1.757 1.00 0.27 H new ATOM 0 HD12 LEU A 31 -10.314 1.996 1.963 1.00 0.27 H new ATOM 0 HD13 LEU A 31 -11.496 0.790 2.525 1.00 0.27 H new ATOM 0 HD21 LEU A 31 -11.266 -1.079 0.071 1.00 0.33 H new ATOM 0 HD22 LEU A 31 -12.799 -0.574 0.819 1.00 0.33 H new ATOM 0 HD23 LEU A 31 -12.522 -0.296 -0.917 1.00 0.33 H new ATOM 477 N ASP A 32 -13.677 4.451 -1.244 1.00 0.28 N ATOM 478 CA ASP A 32 -14.524 5.657 -1.334 1.00 0.35 C ATOM 479 C ASP A 32 -15.388 5.534 -2.586 1.00 0.42 C ATOM 480 O ASP A 32 -16.533 5.941 -2.618 1.00 0.54 O ATOM 481 CB ASP A 32 -13.605 6.868 -1.433 1.00 0.38 C ATOM 482 CG ASP A 32 -14.396 8.148 -1.160 1.00 0.54 C ATOM 483 OD1 ASP A 32 -15.484 8.275 -1.698 1.00 1.14 O ATOM 484 OD2 ASP A 32 -13.898 8.982 -0.423 1.00 1.12 O ATOM 0 H ASP A 32 -12.679 4.619 -1.368 1.00 0.28 H new ATOM 0 HA ASP A 32 -15.170 5.765 -0.463 1.00 0.35 H new ATOM 0 HB2 ASP A 32 -12.789 6.775 -0.716 1.00 0.38 H new ATOM 0 HB3 ASP A 32 -13.155 6.913 -2.425 1.00 0.38 H new ATOM 489 N LYS A 33 -14.832 4.961 -3.617 1.00 0.38 N ATOM 490 CA LYS A 33 -15.585 4.779 -4.887 1.00 0.46 C ATOM 491 C LYS A 33 -16.829 3.920 -4.625 1.00 0.42 C ATOM 492 O LYS A 33 -17.924 4.266 -5.021 1.00 0.46 O ATOM 493 CB LYS A 33 -14.662 4.092 -5.896 1.00 0.58 C ATOM 494 CG LYS A 33 -15.382 3.878 -7.225 1.00 0.74 C ATOM 495 CD LYS A 33 -14.423 3.191 -8.200 1.00 1.34 C ATOM 496 CE LYS A 33 -15.124 2.965 -9.536 1.00 1.16 C ATOM 497 NZ LYS A 33 -14.129 2.519 -10.553 1.00 1.78 N ATOM 0 H LYS A 33 -13.876 4.607 -3.632 1.00 0.38 H new ATOM 0 HA LYS A 33 -15.909 5.741 -5.283 1.00 0.46 H new ATOM 0 HB2 LYS A 33 -13.770 4.699 -6.053 1.00 0.58 H new ATOM 0 HB3 LYS A 33 -14.329 3.133 -5.498 1.00 0.58 H new ATOM 0 HG2 LYS A 33 -16.272 3.267 -7.078 1.00 0.74 H new ATOM 0 HG3 LYS A 33 -15.714 4.833 -7.632 1.00 0.74 H new ATOM 0 HD2 LYS A 33 -13.534 3.805 -8.344 1.00 1.34 H new ATOM 0 HD3 LYS A 33 -14.090 2.239 -7.787 1.00 1.34 H new ATOM 0 HE2 LYS A 33 -15.907 2.215 -9.425 1.00 1.16 H new ATOM 0 HE3 LYS A 33 -15.608 3.885 -9.865 1.00 1.16 H new ATOM 0 HZ1 LYS A 33 -14.608 2.365 -11.463 1.00 1.78 H new ATOM 0 HZ2 LYS A 33 -13.397 3.249 -10.666 1.00 1.78 H new ATOM 0 HZ3 LYS A 33 -13.687 1.631 -10.240 1.00 1.78 H new ATOM 511 N TYR A 34 -16.678 2.814 -3.945 1.00 0.36 N ATOM 512 CA TYR A 34 -17.866 1.961 -3.650 1.00 0.37 C ATOM 513 C TYR A 34 -18.758 2.678 -2.635 1.00 0.33 C ATOM 514 O TYR A 34 -19.965 2.538 -2.646 1.00 0.55 O ATOM 515 CB TYR A 34 -17.417 0.612 -3.085 1.00 0.40 C ATOM 516 CG TYR A 34 -16.836 -0.235 -4.195 1.00 0.59 C ATOM 517 CD1 TYR A 34 -17.670 -0.706 -5.216 1.00 1.03 C ATOM 518 CD2 TYR A 34 -15.472 -0.552 -4.205 1.00 1.10 C ATOM 519 CE1 TYR A 34 -17.141 -1.493 -6.246 1.00 1.16 C ATOM 520 CE2 TYR A 34 -14.944 -1.339 -5.235 1.00 1.25 C ATOM 521 CZ TYR A 34 -15.778 -1.809 -6.255 1.00 0.99 C ATOM 522 OH TYR A 34 -15.256 -2.582 -7.270 1.00 1.20 O ATOM 0 H TYR A 34 -15.790 2.466 -3.583 1.00 0.36 H new ATOM 0 HA TYR A 34 -18.424 1.786 -4.570 1.00 0.37 H new ATOM 0 HB2 TYR A 34 -16.674 0.763 -2.302 1.00 0.40 H new ATOM 0 HB3 TYR A 34 -18.262 0.099 -2.627 1.00 0.40 H new ATOM 0 HD1 TYR A 34 -18.722 -0.462 -5.209 1.00 1.03 H new ATOM 0 HD2 TYR A 34 -14.827 -0.189 -3.418 1.00 1.10 H new ATOM 0 HE1 TYR A 34 -17.785 -1.856 -7.033 1.00 1.16 H new ATOM 0 HE2 TYR A 34 -13.892 -1.584 -5.242 1.00 1.25 H new ATOM 0 HH TYR A 34 -14.295 -2.706 -7.125 1.00 1.20 H new ATOM 532 N GLY A 35 -18.172 3.456 -1.760 1.00 0.24 N ATOM 533 CA GLY A 35 -18.981 4.199 -0.743 1.00 0.31 C ATOM 534 C GLY A 35 -18.990 3.440 0.587 1.00 0.31 C ATOM 535 O GLY A 35 -19.824 3.679 1.438 1.00 0.36 O ATOM 0 H GLY A 35 -17.165 3.610 -1.705 1.00 0.24 H new ATOM 0 HA2 GLY A 35 -18.567 5.197 -0.597 1.00 0.31 H new ATOM 0 HA3 GLY A 35 -20.002 4.327 -1.103 1.00 0.31 H new ATOM 539 N VAL A 36 -18.069 2.536 0.784 1.00 0.33 N ATOM 540 CA VAL A 36 -18.034 1.781 2.067 1.00 0.38 C ATOM 541 C VAL A 36 -17.612 2.727 3.194 1.00 0.42 C ATOM 542 O VAL A 36 -17.120 3.812 2.955 1.00 0.45 O ATOM 543 CB VAL A 36 -17.048 0.617 1.958 1.00 0.41 C ATOM 544 CG1 VAL A 36 -17.361 -0.208 0.707 1.00 0.71 C ATOM 545 CG2 VAL A 36 -15.622 1.155 1.868 1.00 0.66 C ATOM 0 H VAL A 36 -17.341 2.289 0.113 1.00 0.33 H new ATOM 0 HA VAL A 36 -19.024 1.379 2.284 1.00 0.38 H new ATOM 0 HB VAL A 36 -17.141 -0.014 2.842 1.00 0.41 H new ATOM 0 HG11 VAL A 36 -16.657 -1.037 0.632 1.00 0.71 H new ATOM 0 HG12 VAL A 36 -18.376 -0.599 0.774 1.00 0.71 H new ATOM 0 HG13 VAL A 36 -17.273 0.424 -0.177 1.00 0.71 H new ATOM 0 HG21 VAL A 36 -14.923 0.322 1.791 1.00 0.66 H new ATOM 0 HG22 VAL A 36 -15.528 1.791 0.988 1.00 0.66 H new ATOM 0 HG23 VAL A 36 -15.396 1.737 2.762 1.00 0.66 H new ATOM 555 N SER A 37 -17.812 2.331 4.420 1.00 0.55 N ATOM 556 CA SER A 37 -17.437 3.213 5.561 1.00 0.64 C ATOM 557 C SER A 37 -16.002 3.712 5.382 1.00 0.50 C ATOM 558 O SER A 37 -15.131 2.991 4.937 1.00 0.93 O ATOM 559 CB SER A 37 -17.543 2.426 6.867 1.00 0.96 C ATOM 560 OG SER A 37 -18.913 2.172 7.150 1.00 1.56 O ATOM 0 H SER A 37 -18.220 1.433 4.682 1.00 0.55 H new ATOM 0 HA SER A 37 -18.113 4.068 5.592 1.00 0.64 H new ATOM 0 HB2 SER A 37 -16.996 1.487 6.785 1.00 0.96 H new ATOM 0 HB3 SER A 37 -17.089 2.989 7.683 1.00 0.96 H new ATOM 0 HG SER A 37 -18.986 1.666 7.986 1.00 1.56 H new ATOM 566 N ASP A 38 -15.753 4.949 5.721 1.00 0.43 N ATOM 567 CA ASP A 38 -14.379 5.510 5.568 1.00 0.37 C ATOM 568 C ASP A 38 -13.444 4.866 6.592 1.00 0.54 C ATOM 569 O ASP A 38 -12.241 5.025 6.534 1.00 1.41 O ATOM 570 CB ASP A 38 -14.419 7.024 5.788 1.00 0.53 C ATOM 571 CG ASP A 38 -14.893 7.325 7.211 1.00 1.52 C ATOM 572 OD1 ASP A 38 -15.502 6.454 7.807 1.00 2.16 O ATOM 573 OD2 ASP A 38 -14.636 8.422 7.679 1.00 2.35 O ATOM 0 H ASP A 38 -16.444 5.597 6.098 1.00 0.43 H new ATOM 0 HA ASP A 38 -14.011 5.299 4.564 1.00 0.37 H new ATOM 0 HB2 ASP A 38 -13.429 7.451 5.626 1.00 0.53 H new ATOM 0 HB3 ASP A 38 -15.089 7.489 5.065 1.00 0.53 H new ATOM 578 N TYR A 39 -13.984 4.131 7.523 1.00 0.42 N ATOM 579 CA TYR A 39 -13.123 3.468 8.540 1.00 0.33 C ATOM 580 C TYR A 39 -12.145 2.521 7.834 1.00 0.25 C ATOM 581 O TYR A 39 -10.992 2.416 8.199 1.00 0.26 O ATOM 582 CB TYR A 39 -14.004 2.668 9.506 1.00 0.44 C ATOM 583 CG TYR A 39 -13.131 1.816 10.392 1.00 0.57 C ATOM 584 CD1 TYR A 39 -12.748 0.544 9.955 1.00 1.19 C ATOM 585 CD2 TYR A 39 -12.694 2.293 11.631 1.00 1.35 C ATOM 586 CE1 TYR A 39 -11.929 -0.253 10.756 1.00 1.30 C ATOM 587 CE2 TYR A 39 -11.871 1.496 12.436 1.00 1.51 C ATOM 588 CZ TYR A 39 -11.489 0.221 11.997 1.00 1.02 C ATOM 589 OH TYR A 39 -10.677 -0.566 12.789 1.00 1.27 O ATOM 0 H TYR A 39 -14.985 3.961 7.623 1.00 0.42 H new ATOM 0 HA TYR A 39 -12.564 4.220 9.097 1.00 0.33 H new ATOM 0 HB2 TYR A 39 -14.605 3.345 10.112 1.00 0.44 H new ATOM 0 HB3 TYR A 39 -14.697 2.039 8.947 1.00 0.44 H new ATOM 0 HD1 TYR A 39 -13.086 0.178 8.997 1.00 1.19 H new ATOM 0 HD2 TYR A 39 -12.991 3.275 11.967 1.00 1.35 H new ATOM 0 HE1 TYR A 39 -11.635 -1.236 10.418 1.00 1.30 H new ATOM 0 HE2 TYR A 39 -11.531 1.863 13.393 1.00 1.51 H new ATOM 0 HH TYR A 39 -10.462 -0.086 13.616 1.00 1.27 H new ATOM 599 N TYR A 40 -12.606 1.826 6.835 1.00 0.25 N ATOM 600 CA TYR A 40 -11.722 0.874 6.109 1.00 0.23 C ATOM 601 C TYR A 40 -10.526 1.618 5.503 1.00 0.19 C ATOM 602 O TYR A 40 -9.429 1.098 5.459 1.00 0.19 O ATOM 603 CB TYR A 40 -12.519 0.198 4.988 1.00 0.29 C ATOM 604 CG TYR A 40 -13.522 -0.756 5.590 1.00 0.29 C ATOM 605 CD1 TYR A 40 -13.138 -2.068 5.892 1.00 0.66 C ATOM 606 CD2 TYR A 40 -14.832 -0.331 5.854 1.00 0.80 C ATOM 607 CE1 TYR A 40 -14.060 -2.956 6.456 1.00 0.76 C ATOM 608 CE2 TYR A 40 -15.754 -1.220 6.421 1.00 0.94 C ATOM 609 CZ TYR A 40 -15.368 -2.533 6.722 1.00 0.70 C ATOM 610 OH TYR A 40 -16.277 -3.408 7.281 1.00 0.93 O ATOM 0 H TYR A 40 -13.564 1.876 6.487 1.00 0.25 H new ATOM 0 HA TYR A 40 -11.356 0.124 6.810 1.00 0.23 H new ATOM 0 HB2 TYR A 40 -13.031 0.949 4.387 1.00 0.29 H new ATOM 0 HB3 TYR A 40 -11.845 -0.339 4.321 1.00 0.29 H new ATOM 0 HD1 TYR A 40 -12.129 -2.395 5.689 1.00 0.66 H new ATOM 0 HD2 TYR A 40 -15.130 0.681 5.620 1.00 0.80 H new ATOM 0 HE1 TYR A 40 -13.763 -3.968 6.686 1.00 0.76 H new ATOM 0 HE2 TYR A 40 -16.763 -0.893 6.626 1.00 0.94 H new ATOM 0 HH TYR A 40 -17.137 -2.954 7.401 1.00 0.93 H new ATOM 620 N LYS A 41 -10.713 2.824 5.040 1.00 0.18 N ATOM 621 CA LYS A 41 -9.565 3.566 4.456 1.00 0.17 C ATOM 622 C LYS A 41 -8.502 3.718 5.529 1.00 0.16 C ATOM 623 O LYS A 41 -7.325 3.528 5.293 1.00 0.17 O ATOM 624 CB LYS A 41 -10.015 4.952 3.992 1.00 0.22 C ATOM 625 CG LYS A 41 -10.920 4.822 2.768 1.00 0.79 C ATOM 626 CD LYS A 41 -11.069 6.191 2.104 1.00 1.17 C ATOM 627 CE LYS A 41 -11.666 7.191 3.093 1.00 1.68 C ATOM 628 NZ LYS A 41 -12.196 8.369 2.350 1.00 2.14 N ATOM 0 H LYS A 41 -11.603 3.322 5.041 1.00 0.18 H new ATOM 0 HA LYS A 41 -9.171 3.020 3.599 1.00 0.17 H new ATOM 0 HB2 LYS A 41 -10.547 5.459 4.797 1.00 0.22 H new ATOM 0 HB3 LYS A 41 -9.146 5.564 3.749 1.00 0.22 H new ATOM 0 HG2 LYS A 41 -10.497 4.107 2.063 1.00 0.79 H new ATOM 0 HG3 LYS A 41 -11.897 4.439 3.063 1.00 0.79 H new ATOM 0 HD2 LYS A 41 -10.097 6.544 1.759 1.00 1.17 H new ATOM 0 HD3 LYS A 41 -11.709 6.110 1.225 1.00 1.17 H new ATOM 0 HE2 LYS A 41 -12.465 6.720 3.666 1.00 1.68 H new ATOM 0 HE3 LYS A 41 -10.907 7.510 3.807 1.00 1.68 H new ATOM 0 HZ1 LYS A 41 -12.602 9.050 3.023 1.00 2.14 H new ATOM 0 HZ2 LYS A 41 -11.423 8.823 1.822 1.00 2.14 H new ATOM 0 HZ3 LYS A 41 -12.933 8.057 1.685 1.00 2.14 H new ATOM 642 N ASN A 42 -8.911 4.054 6.714 1.00 0.19 N ATOM 643 CA ASN A 42 -7.927 4.210 7.811 1.00 0.21 C ATOM 644 C ASN A 42 -7.201 2.881 8.017 1.00 0.18 C ATOM 645 O ASN A 42 -6.008 2.839 8.238 1.00 0.19 O ATOM 646 CB ASN A 42 -8.640 4.617 9.104 1.00 0.25 C ATOM 647 CG ASN A 42 -7.611 4.774 10.225 1.00 0.32 C ATOM 648 OD1 ASN A 42 -7.653 4.063 11.209 1.00 1.12 O ATOM 649 ND2 ASN A 42 -6.679 5.682 10.115 1.00 1.16 N ATOM 0 H ASN A 42 -9.883 4.227 6.970 1.00 0.19 H new ATOM 0 HA ASN A 42 -7.209 4.988 7.549 1.00 0.21 H new ATOM 0 HB2 ASN A 42 -9.178 5.553 8.956 1.00 0.25 H new ATOM 0 HB3 ASN A 42 -9.379 3.864 9.377 1.00 0.25 H new ATOM 0 HD21 ASN A 42 -5.986 5.794 10.855 1.00 1.16 H new ATOM 0 HD22 ASN A 42 -6.644 6.279 9.289 1.00 1.16 H new ATOM 656 N LEU A 43 -7.913 1.789 7.938 1.00 0.16 N ATOM 657 CA LEU A 43 -7.261 0.464 8.119 1.00 0.16 C ATOM 658 C LEU A 43 -6.179 0.291 7.044 1.00 0.14 C ATOM 659 O LEU A 43 -5.105 -0.212 7.307 1.00 0.17 O ATOM 660 CB LEU A 43 -8.314 -0.648 8.004 1.00 0.17 C ATOM 661 CG LEU A 43 -7.659 -2.027 8.188 1.00 0.20 C ATOM 662 CD1 LEU A 43 -6.999 -2.123 9.575 1.00 0.63 C ATOM 663 CD2 LEU A 43 -8.736 -3.112 8.055 1.00 0.63 C ATOM 0 H LEU A 43 -8.916 1.759 7.756 1.00 0.16 H new ATOM 0 HA LEU A 43 -6.800 0.405 9.105 1.00 0.16 H new ATOM 0 HB2 LEU A 43 -9.089 -0.503 8.757 1.00 0.17 H new ATOM 0 HB3 LEU A 43 -8.802 -0.597 7.030 1.00 0.17 H new ATOM 0 HG LEU A 43 -6.892 -2.167 7.426 1.00 0.20 H new ATOM 0 HD11 LEU A 43 -6.539 -3.104 9.692 1.00 0.63 H new ATOM 0 HD12 LEU A 43 -6.235 -1.351 9.669 1.00 0.63 H new ATOM 0 HD13 LEU A 43 -7.754 -1.982 10.348 1.00 0.63 H new ATOM 0 HD21 LEU A 43 -8.281 -4.094 8.184 1.00 0.63 H new ATOM 0 HD22 LEU A 43 -9.499 -2.963 8.819 1.00 0.63 H new ATOM 0 HD23 LEU A 43 -9.194 -3.051 7.068 1.00 0.63 H new ATOM 675 N ILE A 44 -6.451 0.715 5.834 1.00 0.13 N ATOM 676 CA ILE A 44 -5.430 0.583 4.750 1.00 0.13 C ATOM 677 C ILE A 44 -4.176 1.364 5.156 1.00 0.14 C ATOM 678 O ILE A 44 -3.063 0.921 4.957 1.00 0.15 O ATOM 679 CB ILE A 44 -5.995 1.160 3.438 1.00 0.16 C ATOM 680 CG1 ILE A 44 -7.117 0.245 2.891 1.00 0.33 C ATOM 681 CG2 ILE A 44 -4.873 1.308 2.398 1.00 0.14 C ATOM 682 CD1 ILE A 44 -6.534 -0.905 2.053 1.00 0.38 C ATOM 0 H ILE A 44 -7.332 1.145 5.552 1.00 0.13 H new ATOM 0 HA ILE A 44 -5.180 -0.467 4.600 1.00 0.13 H new ATOM 0 HB ILE A 44 -6.416 2.145 3.640 1.00 0.16 H new ATOM 0 HG12 ILE A 44 -7.695 -0.162 3.720 1.00 0.33 H new ATOM 0 HG13 ILE A 44 -7.804 0.832 2.281 1.00 0.33 H new ATOM 0 HG21 ILE A 44 -5.284 1.717 1.475 1.00 0.14 H new ATOM 0 HG22 ILE A 44 -4.107 1.981 2.783 1.00 0.14 H new ATOM 0 HG23 ILE A 44 -4.432 0.332 2.198 1.00 0.14 H new ATOM 0 HD11 ILE A 44 -7.345 -1.532 1.682 1.00 0.38 H new ATOM 0 HD12 ILE A 44 -5.977 -0.495 1.211 1.00 0.38 H new ATOM 0 HD13 ILE A 44 -5.867 -1.504 2.672 1.00 0.38 H new ATOM 694 N ASN A 45 -4.354 2.519 5.731 1.00 0.15 N ATOM 695 CA ASN A 45 -3.184 3.330 6.164 1.00 0.19 C ATOM 696 C ASN A 45 -2.358 2.540 7.183 1.00 0.20 C ATOM 697 O ASN A 45 -1.143 2.579 7.177 1.00 0.28 O ATOM 698 CB ASN A 45 -3.673 4.640 6.790 1.00 0.22 C ATOM 699 CG ASN A 45 -4.265 5.533 5.699 1.00 0.65 C ATOM 700 OD1 ASN A 45 -3.981 5.352 4.531 1.00 1.46 O ATOM 701 ND2 ASN A 45 -5.080 6.497 6.029 1.00 0.94 N ATOM 0 H ASN A 45 -5.264 2.938 5.921 1.00 0.15 H new ATOM 0 HA ASN A 45 -2.559 3.557 5.300 1.00 0.19 H new ATOM 0 HB2 ASN A 45 -4.423 4.434 7.553 1.00 0.22 H new ATOM 0 HB3 ASN A 45 -2.847 5.150 7.285 1.00 0.22 H new ATOM 0 HD21 ASN A 45 -5.478 7.098 5.307 1.00 0.94 H new ATOM 0 HD22 ASN A 45 -5.319 6.650 7.009 1.00 0.94 H new ATOM 708 N ASN A 46 -3.010 1.835 8.068 1.00 0.17 N ATOM 709 CA ASN A 46 -2.272 1.053 9.105 1.00 0.22 C ATOM 710 C ASN A 46 -1.855 -0.317 8.553 1.00 0.24 C ATOM 711 O ASN A 46 -1.336 -1.148 9.273 1.00 0.27 O ATOM 712 CB ASN A 46 -3.182 0.848 10.319 1.00 0.24 C ATOM 713 CG ASN A 46 -3.545 2.206 10.923 1.00 0.41 C ATOM 714 OD1 ASN A 46 -4.708 2.536 11.050 1.00 1.10 O ATOM 715 ND2 ASN A 46 -2.594 3.014 11.301 1.00 1.22 N ATOM 0 H ASN A 46 -4.026 1.766 8.118 1.00 0.17 H new ATOM 0 HA ASN A 46 -1.376 1.605 9.391 1.00 0.22 H new ATOM 0 HB2 ASN A 46 -4.087 0.317 10.023 1.00 0.24 H new ATOM 0 HB3 ASN A 46 -2.679 0.230 11.063 1.00 0.24 H new ATOM 0 HD21 ASN A 46 -2.826 3.922 11.703 1.00 1.22 H new ATOM 0 HD22 ASN A 46 -1.618 2.738 11.195 1.00 1.22 H new ATOM 722 N ALA A 47 -2.074 -0.567 7.291 1.00 0.24 N ATOM 723 CA ALA A 47 -1.683 -1.892 6.721 1.00 0.30 C ATOM 724 C ALA A 47 -0.224 -2.194 7.085 1.00 0.51 C ATOM 725 O ALA A 47 0.628 -1.329 7.031 1.00 1.49 O ATOM 726 CB ALA A 47 -1.834 -1.859 5.200 1.00 0.21 C ATOM 0 H ALA A 47 -2.504 0.082 6.632 1.00 0.24 H new ATOM 0 HA ALA A 47 -2.328 -2.669 7.132 1.00 0.30 H new ATOM 0 HB1 ALA A 47 -1.549 -2.826 4.785 1.00 0.21 H new ATOM 0 HB2 ALA A 47 -2.871 -1.645 4.942 1.00 0.21 H new ATOM 0 HB3 ALA A 47 -1.190 -1.083 4.787 1.00 0.21 H new ATOM 732 N LYS A 48 0.064 -3.417 7.468 1.00 0.60 N ATOM 733 CA LYS A 48 1.463 -3.792 7.856 1.00 0.53 C ATOM 734 C LYS A 48 2.103 -4.662 6.774 1.00 0.42 C ATOM 735 O LYS A 48 3.143 -5.252 6.982 1.00 0.51 O ATOM 736 CB LYS A 48 1.431 -4.573 9.174 1.00 0.68 C ATOM 737 CG LYS A 48 1.034 -3.627 10.311 1.00 1.13 C ATOM 738 CD LYS A 48 1.037 -4.382 11.650 1.00 1.72 C ATOM 739 CE LYS A 48 -0.084 -5.434 11.680 1.00 2.29 C ATOM 740 NZ LYS A 48 0.405 -6.703 11.071 1.00 2.97 N ATOM 0 H LYS A 48 -0.615 -4.176 7.529 1.00 0.60 H new ATOM 0 HA LYS A 48 2.051 -2.882 7.973 1.00 0.53 H new ATOM 0 HB2 LYS A 48 0.720 -5.397 9.105 1.00 0.68 H new ATOM 0 HB3 LYS A 48 2.409 -5.012 9.374 1.00 0.68 H new ATOM 0 HG2 LYS A 48 1.728 -2.788 10.356 1.00 1.13 H new ATOM 0 HG3 LYS A 48 0.044 -3.212 10.121 1.00 1.13 H new ATOM 0 HD2 LYS A 48 2.002 -4.867 11.798 1.00 1.72 H new ATOM 0 HD3 LYS A 48 0.904 -3.678 12.471 1.00 1.72 H new ATOM 0 HE2 LYS A 48 -0.403 -5.611 12.707 1.00 2.29 H new ATOM 0 HE3 LYS A 48 -0.954 -5.069 11.135 1.00 2.29 H new ATOM 0 HZ1 LYS A 48 -0.185 -6.943 10.249 1.00 2.97 H new ATOM 0 HZ2 LYS A 48 1.392 -6.584 10.766 1.00 2.97 H new ATOM 0 HZ3 LYS A 48 0.349 -7.469 11.772 1.00 2.97 H new ATOM 754 N THR A 49 1.499 -4.753 5.620 1.00 0.35 N ATOM 755 CA THR A 49 2.095 -5.593 4.540 1.00 0.42 C ATOM 756 C THR A 49 1.778 -4.984 3.175 1.00 0.62 C ATOM 757 O THR A 49 0.747 -4.371 2.979 1.00 1.59 O ATOM 758 CB THR A 49 1.514 -7.005 4.623 1.00 0.45 C ATOM 759 OG1 THR A 49 1.485 -7.422 5.981 1.00 0.57 O ATOM 760 CG2 THR A 49 2.388 -7.960 3.816 1.00 0.48 C ATOM 0 H THR A 49 0.625 -4.286 5.379 1.00 0.35 H new ATOM 0 HA THR A 49 3.177 -5.635 4.667 1.00 0.42 H new ATOM 0 HB THR A 49 0.502 -7.009 4.219 1.00 0.45 H new ATOM 0 HG1 THR A 49 1.112 -8.326 6.038 1.00 0.57 H new ATOM 0 HG21 THR A 49 1.976 -8.967 3.874 1.00 0.48 H new ATOM 0 HG22 THR A 49 2.414 -7.638 2.775 1.00 0.48 H new ATOM 0 HG23 THR A 49 3.400 -7.958 4.222 1.00 0.48 H new ATOM 768 N VAL A 50 2.661 -5.149 2.229 1.00 0.44 N ATOM 769 CA VAL A 50 2.420 -4.585 0.873 1.00 0.33 C ATOM 770 C VAL A 50 1.290 -5.362 0.201 1.00 0.37 C ATOM 771 O VAL A 50 0.291 -4.808 -0.203 1.00 0.40 O ATOM 772 CB VAL A 50 3.689 -4.738 0.031 1.00 0.42 C ATOM 773 CG1 VAL A 50 3.601 -3.836 -1.201 1.00 0.47 C ATOM 774 CG2 VAL A 50 4.915 -4.356 0.870 1.00 0.44 C ATOM 0 H VAL A 50 3.542 -5.652 2.338 1.00 0.44 H new ATOM 0 HA VAL A 50 2.152 -3.532 0.957 1.00 0.33 H new ATOM 0 HB VAL A 50 3.785 -5.775 -0.291 1.00 0.42 H new ATOM 0 HG11 VAL A 50 4.506 -3.947 -1.799 1.00 0.47 H new ATOM 0 HG12 VAL A 50 2.735 -4.120 -1.798 1.00 0.47 H new ATOM 0 HG13 VAL A 50 3.500 -2.798 -0.885 1.00 0.47 H new ATOM 0 HG21 VAL A 50 5.817 -4.466 0.268 1.00 0.44 H new ATOM 0 HG22 VAL A 50 4.823 -3.321 1.199 1.00 0.44 H new ATOM 0 HG23 VAL A 50 4.978 -5.009 1.740 1.00 0.44 H new ATOM 784 N GLU A 51 1.452 -6.650 0.084 1.00 0.43 N ATOM 785 CA GLU A 51 0.399 -7.482 -0.554 1.00 0.53 C ATOM 786 C GLU A 51 -0.885 -7.359 0.256 1.00 0.49 C ATOM 787 O GLU A 51 -1.971 -7.292 -0.279 1.00 0.62 O ATOM 788 CB GLU A 51 0.851 -8.940 -0.584 1.00 0.66 C ATOM 789 CG GLU A 51 1.997 -9.096 -1.586 1.00 1.57 C ATOM 790 CD GLU A 51 2.451 -10.555 -1.618 1.00 1.95 C ATOM 791 OE1 GLU A 51 3.220 -10.933 -0.749 1.00 2.14 O ATOM 792 OE2 GLU A 51 2.022 -11.269 -2.507 1.00 2.64 O ATOM 0 H GLU A 51 2.273 -7.163 0.405 1.00 0.43 H new ATOM 0 HA GLU A 51 0.224 -7.141 -1.574 1.00 0.53 H new ATOM 0 HB2 GLU A 51 1.176 -9.252 0.409 1.00 0.66 H new ATOM 0 HB3 GLU A 51 0.018 -9.585 -0.864 1.00 0.66 H new ATOM 0 HG2 GLU A 51 1.672 -8.783 -2.578 1.00 1.57 H new ATOM 0 HG3 GLU A 51 2.830 -8.451 -1.306 1.00 1.57 H new ATOM 799 N GLY A 52 -0.769 -7.327 1.549 1.00 0.40 N ATOM 800 CA GLY A 52 -1.982 -7.204 2.394 1.00 0.41 C ATOM 801 C GLY A 52 -2.826 -6.032 1.893 1.00 0.31 C ATOM 802 O GLY A 52 -4.019 -5.981 2.116 1.00 0.35 O ATOM 0 H GLY A 52 0.113 -7.381 2.058 1.00 0.40 H new ATOM 0 HA2 GLY A 52 -2.561 -8.127 2.357 1.00 0.41 H new ATOM 0 HA3 GLY A 52 -1.700 -7.046 3.435 1.00 0.41 H new ATOM 806 N VAL A 53 -2.221 -5.080 1.229 1.00 0.22 N ATOM 807 CA VAL A 53 -3.015 -3.916 0.739 1.00 0.15 C ATOM 808 C VAL A 53 -4.076 -4.385 -0.268 1.00 0.14 C ATOM 809 O VAL A 53 -5.233 -4.038 -0.155 1.00 0.17 O ATOM 810 CB VAL A 53 -2.085 -2.900 0.060 1.00 0.14 C ATOM 811 CG1 VAL A 53 -2.918 -1.805 -0.618 1.00 0.19 C ATOM 812 CG2 VAL A 53 -1.163 -2.267 1.108 1.00 0.14 C ATOM 0 H VAL A 53 -1.225 -5.058 1.008 1.00 0.22 H new ATOM 0 HA VAL A 53 -3.510 -3.447 1.590 1.00 0.15 H new ATOM 0 HB VAL A 53 -1.484 -3.411 -0.692 1.00 0.14 H new ATOM 0 HG11 VAL A 53 -2.253 -1.087 -1.098 1.00 0.19 H new ATOM 0 HG12 VAL A 53 -3.569 -2.255 -1.368 1.00 0.19 H new ATOM 0 HG13 VAL A 53 -3.525 -1.294 0.130 1.00 0.19 H new ATOM 0 HG21 VAL A 53 -0.504 -1.546 0.625 1.00 0.14 H new ATOM 0 HG22 VAL A 53 -1.764 -1.760 1.863 1.00 0.14 H new ATOM 0 HG23 VAL A 53 -0.565 -3.044 1.583 1.00 0.14 H new ATOM 822 N LYS A 54 -3.698 -5.159 -1.256 1.00 0.18 N ATOM 823 CA LYS A 54 -4.705 -5.622 -2.262 1.00 0.21 C ATOM 824 C LYS A 54 -5.552 -6.765 -1.694 1.00 0.20 C ATOM 825 O LYS A 54 -6.736 -6.856 -1.953 1.00 0.21 O ATOM 826 CB LYS A 54 -3.997 -6.086 -3.542 1.00 0.26 C ATOM 827 CG LYS A 54 -3.007 -7.208 -3.222 1.00 0.30 C ATOM 828 CD LYS A 54 -2.314 -7.657 -4.509 1.00 0.78 C ATOM 829 CE LYS A 54 -1.323 -8.778 -4.190 1.00 1.14 C ATOM 830 NZ LYS A 54 -0.701 -9.262 -5.454 1.00 1.73 N ATOM 0 H LYS A 54 -2.745 -5.488 -1.409 1.00 0.18 H new ATOM 0 HA LYS A 54 -5.363 -4.786 -2.498 1.00 0.21 H new ATOM 0 HB2 LYS A 54 -4.732 -6.436 -4.266 1.00 0.26 H new ATOM 0 HB3 LYS A 54 -3.472 -5.248 -4.000 1.00 0.26 H new ATOM 0 HG2 LYS A 54 -2.268 -6.861 -2.500 1.00 0.30 H new ATOM 0 HG3 LYS A 54 -3.529 -8.049 -2.765 1.00 0.30 H new ATOM 0 HD2 LYS A 54 -3.053 -8.005 -5.230 1.00 0.78 H new ATOM 0 HD3 LYS A 54 -1.793 -6.816 -4.967 1.00 0.78 H new ATOM 0 HE2 LYS A 54 -0.553 -8.415 -3.509 1.00 1.14 H new ATOM 0 HE3 LYS A 54 -1.834 -9.598 -3.686 1.00 1.14 H new ATOM 0 HZ1 LYS A 54 -0.027 -10.024 -5.239 1.00 1.73 H new ATOM 0 HZ2 LYS A 54 -1.441 -9.623 -6.089 1.00 1.73 H new ATOM 0 HZ3 LYS A 54 -0.200 -8.477 -5.917 1.00 1.73 H new ATOM 844 N ALA A 55 -4.962 -7.640 -0.927 1.00 0.22 N ATOM 845 CA ALA A 55 -5.744 -8.773 -0.356 1.00 0.23 C ATOM 846 C ALA A 55 -6.792 -8.225 0.604 1.00 0.20 C ATOM 847 O ALA A 55 -7.823 -8.827 0.832 1.00 0.19 O ATOM 848 CB ALA A 55 -4.807 -9.715 0.399 1.00 0.30 C ATOM 0 H ALA A 55 -3.975 -7.620 -0.671 1.00 0.22 H new ATOM 0 HA ALA A 55 -6.233 -9.320 -1.162 1.00 0.23 H new ATOM 0 HB1 ALA A 55 -5.381 -10.543 0.816 1.00 0.30 H new ATOM 0 HB2 ALA A 55 -4.054 -10.104 -0.286 1.00 0.30 H new ATOM 0 HB3 ALA A 55 -4.317 -9.171 1.206 1.00 0.30 H new ATOM 854 N LEU A 56 -6.536 -7.081 1.162 1.00 0.20 N ATOM 855 CA LEU A 56 -7.507 -6.476 2.103 1.00 0.21 C ATOM 856 C LEU A 56 -8.735 -6.022 1.316 1.00 0.18 C ATOM 857 O LEU A 56 -9.849 -6.064 1.791 1.00 0.19 O ATOM 858 CB LEU A 56 -6.851 -5.309 2.833 1.00 0.26 C ATOM 859 CG LEU A 56 -7.849 -4.624 3.779 1.00 0.30 C ATOM 860 CD1 LEU A 56 -8.424 -5.640 4.778 1.00 0.34 C ATOM 861 CD2 LEU A 56 -7.115 -3.521 4.550 1.00 0.46 C ATOM 0 H LEU A 56 -5.689 -6.535 1.005 1.00 0.20 H new ATOM 0 HA LEU A 56 -7.821 -7.204 2.851 1.00 0.21 H new ATOM 0 HB2 LEU A 56 -5.992 -5.667 3.401 1.00 0.26 H new ATOM 0 HB3 LEU A 56 -6.476 -4.586 2.108 1.00 0.26 H new ATOM 0 HG LEU A 56 -8.668 -4.203 3.196 1.00 0.30 H new ATOM 0 HD11 LEU A 56 -9.129 -5.139 5.441 1.00 0.34 H new ATOM 0 HD12 LEU A 56 -8.937 -6.434 4.235 1.00 0.34 H new ATOM 0 HD13 LEU A 56 -7.614 -6.069 5.368 1.00 0.34 H new ATOM 0 HD21 LEU A 56 -7.811 -3.025 5.226 1.00 0.46 H new ATOM 0 HD22 LEU A 56 -6.300 -3.960 5.126 1.00 0.46 H new ATOM 0 HD23 LEU A 56 -6.711 -2.793 3.847 1.00 0.46 H new ATOM 873 N ILE A 57 -8.548 -5.600 0.100 1.00 0.16 N ATOM 874 CA ILE A 57 -9.718 -5.180 -0.712 1.00 0.17 C ATOM 875 C ILE A 57 -10.434 -6.442 -1.194 1.00 0.17 C ATOM 876 O ILE A 57 -11.644 -6.505 -1.258 1.00 0.20 O ATOM 877 CB ILE A 57 -9.255 -4.374 -1.931 1.00 0.18 C ATOM 878 CG1 ILE A 57 -8.176 -3.370 -1.515 1.00 0.19 C ATOM 879 CG2 ILE A 57 -10.445 -3.615 -2.524 1.00 0.23 C ATOM 880 CD1 ILE A 57 -8.633 -2.589 -0.279 1.00 0.21 C ATOM 0 H ILE A 57 -7.642 -5.528 -0.364 1.00 0.16 H new ATOM 0 HA ILE A 57 -10.381 -4.558 -0.111 1.00 0.17 H new ATOM 0 HB ILE A 57 -8.845 -5.058 -2.674 1.00 0.18 H new ATOM 0 HG12 ILE A 57 -7.244 -3.894 -1.300 1.00 0.19 H new ATOM 0 HG13 ILE A 57 -7.973 -2.682 -2.335 1.00 0.19 H new ATOM 0 HG21 ILE A 57 -10.116 -3.042 -3.391 1.00 0.23 H new ATOM 0 HG22 ILE A 57 -11.214 -4.325 -2.829 1.00 0.23 H new ATOM 0 HG23 ILE A 57 -10.854 -2.937 -1.775 1.00 0.23 H new ATOM 0 HD11 ILE A 57 -7.859 -1.878 0.009 1.00 0.21 H new ATOM 0 HD12 ILE A 57 -9.553 -2.051 -0.508 1.00 0.21 H new ATOM 0 HD13 ILE A 57 -8.813 -3.282 0.543 1.00 0.21 H new ATOM 892 N ASP A 58 -9.676 -7.445 -1.553 1.00 0.16 N ATOM 893 CA ASP A 58 -10.291 -8.707 -2.059 1.00 0.19 C ATOM 894 C ASP A 58 -11.039 -9.427 -0.936 1.00 0.19 C ATOM 895 O ASP A 58 -12.107 -9.968 -1.142 1.00 0.22 O ATOM 896 CB ASP A 58 -9.194 -9.629 -2.596 1.00 0.21 C ATOM 897 CG ASP A 58 -8.617 -9.046 -3.887 1.00 0.50 C ATOM 898 OD1 ASP A 58 -9.291 -8.236 -4.502 1.00 1.11 O ATOM 899 OD2 ASP A 58 -7.512 -9.423 -4.241 1.00 1.17 O ATOM 0 H ASP A 58 -8.657 -7.444 -1.517 1.00 0.16 H new ATOM 0 HA ASP A 58 -10.994 -8.457 -2.853 1.00 0.19 H new ATOM 0 HB2 ASP A 58 -8.405 -9.743 -1.853 1.00 0.21 H new ATOM 0 HB3 ASP A 58 -9.601 -10.623 -2.784 1.00 0.21 H new ATOM 904 N GLU A 59 -10.494 -9.443 0.248 1.00 0.18 N ATOM 905 CA GLU A 59 -11.194 -10.135 1.362 1.00 0.21 C ATOM 906 C GLU A 59 -12.435 -9.327 1.728 1.00 0.24 C ATOM 907 O GLU A 59 -13.480 -9.871 2.027 1.00 0.30 O ATOM 908 CB GLU A 59 -10.250 -10.279 2.569 1.00 0.23 C ATOM 909 CG GLU A 59 -10.069 -8.937 3.263 1.00 0.25 C ATOM 910 CD GLU A 59 -8.932 -9.040 4.282 1.00 0.38 C ATOM 911 OE1 GLU A 59 -7.978 -9.748 4.007 1.00 1.04 O ATOM 912 OE2 GLU A 59 -9.036 -8.410 5.322 1.00 0.98 O ATOM 0 H GLU A 59 -9.602 -9.011 0.490 1.00 0.18 H new ATOM 0 HA GLU A 59 -11.495 -11.137 1.057 1.00 0.21 H new ATOM 0 HB2 GLU A 59 -10.656 -11.007 3.271 1.00 0.23 H new ATOM 0 HB3 GLU A 59 -9.283 -10.659 2.239 1.00 0.23 H new ATOM 0 HG2 GLU A 59 -9.845 -8.163 2.529 1.00 0.25 H new ATOM 0 HG3 GLU A 59 -10.993 -8.646 3.762 1.00 0.25 H new ATOM 919 N ILE A 60 -12.327 -8.026 1.703 1.00 0.23 N ATOM 920 CA ILE A 60 -13.500 -7.180 2.041 1.00 0.27 C ATOM 921 C ILE A 60 -14.551 -7.288 0.930 1.00 0.28 C ATOM 922 O ILE A 60 -15.736 -7.356 1.190 1.00 0.33 O ATOM 923 CB ILE A 60 -13.051 -5.725 2.198 1.00 0.28 C ATOM 924 CG1 ILE A 60 -12.195 -5.602 3.461 1.00 0.29 C ATOM 925 CG2 ILE A 60 -14.276 -4.814 2.324 1.00 0.33 C ATOM 926 CD1 ILE A 60 -11.515 -4.232 3.486 1.00 0.27 C ATOM 0 H ILE A 60 -11.477 -7.516 1.463 1.00 0.23 H new ATOM 0 HA ILE A 60 -13.939 -7.522 2.978 1.00 0.27 H new ATOM 0 HB ILE A 60 -12.472 -5.426 1.324 1.00 0.28 H new ATOM 0 HG12 ILE A 60 -12.816 -5.727 4.348 1.00 0.29 H new ATOM 0 HG13 ILE A 60 -11.445 -6.392 3.483 1.00 0.29 H new ATOM 0 HG21 ILE A 60 -13.950 -3.780 2.436 1.00 0.33 H new ATOM 0 HG22 ILE A 60 -14.892 -4.906 1.429 1.00 0.33 H new ATOM 0 HG23 ILE A 60 -14.859 -5.107 3.197 1.00 0.33 H new ATOM 0 HD11 ILE A 60 -10.906 -4.145 4.385 1.00 0.27 H new ATOM 0 HD12 ILE A 60 -10.881 -4.124 2.606 1.00 0.27 H new ATOM 0 HD13 ILE A 60 -12.274 -3.449 3.484 1.00 0.27 H new ATOM 938 N LEU A 61 -14.127 -7.311 -0.306 1.00 0.25 N ATOM 939 CA LEU A 61 -15.109 -7.420 -1.425 1.00 0.30 C ATOM 940 C LEU A 61 -15.726 -8.820 -1.421 1.00 0.33 C ATOM 941 O LEU A 61 -16.885 -8.997 -1.741 1.00 0.46 O ATOM 942 CB LEU A 61 -14.407 -7.167 -2.768 1.00 0.29 C ATOM 943 CG LEU A 61 -14.042 -5.680 -2.921 1.00 0.32 C ATOM 944 CD1 LEU A 61 -13.133 -5.521 -4.143 1.00 1.15 C ATOM 945 CD2 LEU A 61 -15.313 -4.826 -3.113 1.00 1.27 C ATOM 0 H LEU A 61 -13.148 -7.259 -0.588 1.00 0.25 H new ATOM 0 HA LEU A 61 -15.892 -6.674 -1.291 1.00 0.30 H new ATOM 0 HB2 LEU A 61 -13.505 -7.776 -2.833 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -15.058 -7.473 -3.587 1.00 0.29 H new ATOM 0 HG LEU A 61 -13.531 -5.342 -2.020 1.00 0.32 H new ATOM 0 HD11 LEU A 61 -12.866 -4.471 -4.264 1.00 1.15 H new ATOM 0 HD12 LEU A 61 -12.228 -6.112 -4.002 1.00 1.15 H new ATOM 0 HD13 LEU A 61 -13.657 -5.867 -5.034 1.00 1.15 H new ATOM 0 HD21 LEU A 61 -15.034 -3.778 -3.219 1.00 1.27 H new ATOM 0 HD22 LEU A 61 -15.840 -5.154 -4.009 1.00 1.27 H new ATOM 0 HD23 LEU A 61 -15.964 -4.942 -2.246 1.00 1.27 H new ATOM 957 N ALA A 62 -14.967 -9.815 -1.056 1.00 0.28 N ATOM 958 CA ALA A 62 -15.519 -11.198 -1.028 1.00 0.32 C ATOM 959 C ALA A 62 -16.698 -11.250 -0.055 1.00 0.37 C ATOM 960 O ALA A 62 -17.699 -11.890 -0.308 1.00 0.48 O ATOM 961 CB ALA A 62 -14.434 -12.175 -0.568 1.00 0.31 C ATOM 0 H ALA A 62 -13.990 -9.731 -0.776 1.00 0.28 H new ATOM 0 HA ALA A 62 -15.855 -11.477 -2.027 1.00 0.32 H new ATOM 0 HB1 ALA A 62 -14.840 -13.186 -0.548 1.00 0.31 H new ATOM 0 HB2 ALA A 62 -13.592 -12.135 -1.259 1.00 0.31 H new ATOM 0 HB3 ALA A 62 -14.097 -11.900 0.431 1.00 0.31 H new