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+ 158:sc= 1.01 (180deg=0.486) USER MOD Single : A 28 ASN : amide:sc= -2.63 K(o=-2.6,f=-5!) USER MOD Single : A 33 LYS NZ :NH3+ -164:sc=-0.00445 (180deg=-0.269) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot -87:sc= 1.6 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= -0.0393 X(o=-0.039,f=0) USER MOD Single : A 45 ASN : amide:sc= -0.0398 K(o=-0.04,f=-2!) USER MOD Single : A 46 ASN : amide:sc= -4.07! C(o=-4.1!,f=-11!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0388 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 273 N SER A 19 5.958 4.937 -3.547 1.00 0.49 N ATOM 274 CA SER A 19 5.268 3.875 -4.337 1.00 0.33 C ATOM 275 C SER A 19 4.449 2.986 -3.400 1.00 0.29 C ATOM 276 O SER A 19 3.301 2.686 -3.660 1.00 0.28 O ATOM 277 CB SER A 19 6.299 3.021 -5.076 1.00 0.41 C ATOM 278 OG SER A 19 5.620 2.028 -5.835 1.00 0.80 O ATOM 0 HA SER A 19 4.606 4.347 -5.063 1.00 0.33 H new ATOM 0 HB2 SER A 19 6.905 3.646 -5.731 1.00 0.41 H new ATOM 0 HB3 SER A 19 6.979 2.552 -4.365 1.00 0.41 H new ATOM 0 HG SER A 19 6.275 1.477 -6.313 1.00 0.80 H new ATOM 284 N LEU A 20 5.023 2.565 -2.307 1.00 0.31 N ATOM 285 CA LEU A 20 4.266 1.703 -1.356 1.00 0.32 C ATOM 286 C LEU A 20 3.038 2.481 -0.880 1.00 0.25 C ATOM 287 O LEU A 20 1.924 1.996 -0.912 1.00 0.23 O ATOM 288 CB LEU A 20 5.174 1.362 -0.164 1.00 0.41 C ATOM 289 CG LEU A 20 4.619 0.156 0.621 1.00 0.45 C ATOM 290 CD1 LEU A 20 5.697 -0.360 1.583 1.00 0.99 C ATOM 291 CD2 LEU A 20 3.370 0.561 1.425 1.00 1.09 C ATOM 0 H LEU A 20 5.981 2.780 -2.032 1.00 0.31 H new ATOM 0 HA LEU A 20 3.949 0.777 -1.836 1.00 0.32 H new ATOM 0 HB2 LEU A 20 6.180 1.138 -0.520 1.00 0.41 H new ATOM 0 HB3 LEU A 20 5.254 2.225 0.496 1.00 0.41 H new ATOM 0 HG LEU A 20 4.342 -0.626 -0.086 1.00 0.45 H new ATOM 0 HD11 LEU A 20 5.309 -1.213 2.140 1.00 0.99 H new ATOM 0 HD12 LEU A 20 6.575 -0.667 1.015 1.00 0.99 H new ATOM 0 HD13 LEU A 20 5.974 0.432 2.278 1.00 0.99 H new ATOM 0 HD21 LEU A 20 2.993 -0.303 1.972 1.00 1.09 H new ATOM 0 HD22 LEU A 20 3.631 1.351 2.130 1.00 1.09 H new ATOM 0 HD23 LEU A 20 2.600 0.923 0.743 1.00 1.09 H new ATOM 303 N ALA A 21 3.239 3.697 -0.456 1.00 0.24 N ATOM 304 CA ALA A 21 2.103 4.533 0.013 1.00 0.22 C ATOM 305 C ALA A 21 1.114 4.752 -1.135 1.00 0.18 C ATOM 306 O ALA A 21 -0.074 4.890 -0.926 1.00 0.19 O ATOM 307 CB ALA A 21 2.634 5.886 0.491 1.00 0.27 C ATOM 0 H ALA A 21 4.152 4.151 -0.415 1.00 0.24 H new ATOM 0 HA ALA A 21 1.596 4.026 0.834 1.00 0.22 H new ATOM 0 HB1 ALA A 21 1.803 6.502 0.836 1.00 0.27 H new ATOM 0 HB2 ALA A 21 3.336 5.732 1.310 1.00 0.27 H new ATOM 0 HB3 ALA A 21 3.141 6.389 -0.332 1.00 0.27 H new ATOM 313 N GLU A 22 1.598 4.791 -2.346 1.00 0.18 N ATOM 314 CA GLU A 22 0.692 5.011 -3.507 1.00 0.19 C ATOM 315 C GLU A 22 -0.343 3.888 -3.557 1.00 0.18 C ATOM 316 O GLU A 22 -1.504 4.116 -3.830 1.00 0.21 O ATOM 317 CB GLU A 22 1.513 5.015 -4.800 1.00 0.24 C ATOM 318 CG GLU A 22 0.631 5.427 -5.980 1.00 0.50 C ATOM 319 CD GLU A 22 0.219 6.892 -5.829 1.00 0.68 C ATOM 320 OE1 GLU A 22 0.887 7.603 -5.096 1.00 1.15 O ATOM 321 OE2 GLU A 22 -0.754 7.281 -6.455 1.00 1.27 O ATOM 0 H GLU A 22 2.584 4.680 -2.581 1.00 0.18 H new ATOM 0 HA GLU A 22 0.183 5.969 -3.401 1.00 0.19 H new ATOM 0 HB2 GLU A 22 2.352 5.704 -4.705 1.00 0.24 H new ATOM 0 HB3 GLU A 22 1.932 4.024 -4.977 1.00 0.24 H new ATOM 0 HG2 GLU A 22 1.171 5.286 -6.916 1.00 0.50 H new ATOM 0 HG3 GLU A 22 -0.254 4.793 -6.023 1.00 0.50 H new ATOM 328 N ALA A 23 0.060 2.676 -3.286 1.00 0.18 N ATOM 329 CA ALA A 23 -0.922 1.559 -3.312 1.00 0.19 C ATOM 330 C ALA A 23 -2.022 1.863 -2.298 1.00 0.15 C ATOM 331 O ALA A 23 -3.193 1.669 -2.558 1.00 0.16 O ATOM 332 CB ALA A 23 -0.224 0.251 -2.930 1.00 0.23 C ATOM 0 H ALA A 23 1.017 2.414 -3.050 1.00 0.18 H new ATOM 0 HA ALA A 23 -1.346 1.456 -4.311 1.00 0.19 H new ATOM 0 HB1 ALA A 23 -0.946 -0.566 -2.950 1.00 0.23 H new ATOM 0 HB2 ALA A 23 0.577 0.045 -3.640 1.00 0.23 H new ATOM 0 HB3 ALA A 23 0.194 0.341 -1.928 1.00 0.23 H new ATOM 338 N LYS A 24 -1.655 2.354 -1.147 1.00 0.15 N ATOM 339 CA LYS A 24 -2.683 2.688 -0.124 1.00 0.18 C ATOM 340 C LYS A 24 -3.545 3.836 -0.650 1.00 0.19 C ATOM 341 O LYS A 24 -4.749 3.844 -0.498 1.00 0.26 O ATOM 342 CB LYS A 24 -1.991 3.137 1.166 1.00 0.22 C ATOM 343 CG LYS A 24 -1.245 1.961 1.799 1.00 0.21 C ATOM 344 CD LYS A 24 -0.563 2.436 3.083 1.00 0.27 C ATOM 345 CE LYS A 24 0.189 1.274 3.732 1.00 0.53 C ATOM 346 NZ LYS A 24 1.042 1.791 4.840 1.00 1.23 N ATOM 0 H LYS A 24 -0.690 2.538 -0.872 1.00 0.15 H new ATOM 0 HA LYS A 24 -3.301 1.813 0.078 1.00 0.18 H new ATOM 0 HB2 LYS A 24 -1.294 3.947 0.951 1.00 0.22 H new ATOM 0 HB3 LYS A 24 -2.729 3.529 1.866 1.00 0.22 H new ATOM 0 HG2 LYS A 24 -1.939 1.150 2.019 1.00 0.21 H new ATOM 0 HG3 LYS A 24 -0.504 1.567 1.103 1.00 0.21 H new ATOM 0 HD2 LYS A 24 0.128 3.248 2.859 1.00 0.27 H new ATOM 0 HD3 LYS A 24 -1.306 2.832 3.775 1.00 0.27 H new ATOM 0 HE2 LYS A 24 -0.518 0.538 4.116 1.00 0.53 H new ATOM 0 HE3 LYS A 24 0.806 0.766 2.990 1.00 0.53 H new ATOM 0 HZ1 LYS A 24 1.254 1.019 5.504 1.00 1.23 H new ATOM 0 HZ2 LYS A 24 1.930 2.165 4.449 1.00 1.23 H new ATOM 0 HZ3 LYS A 24 0.538 2.550 5.341 1.00 1.23 H new ATOM 360 N VAL A 25 -2.930 4.806 -1.277 1.00 0.19 N ATOM 361 CA VAL A 25 -3.704 5.958 -1.819 1.00 0.23 C ATOM 362 C VAL A 25 -4.627 5.467 -2.939 1.00 0.24 C ATOM 363 O VAL A 25 -5.794 5.801 -2.985 1.00 0.27 O ATOM 364 CB VAL A 25 -2.734 7.011 -2.370 1.00 0.27 C ATOM 365 CG1 VAL A 25 -3.508 8.095 -3.126 1.00 0.34 C ATOM 366 CG2 VAL A 25 -1.969 7.653 -1.208 1.00 0.29 C ATOM 0 H VAL A 25 -1.923 4.848 -1.436 1.00 0.19 H new ATOM 0 HA VAL A 25 -4.304 6.403 -1.025 1.00 0.23 H new ATOM 0 HB VAL A 25 -2.035 6.529 -3.053 1.00 0.27 H new ATOM 0 HG11 VAL A 25 -2.810 8.837 -3.513 1.00 0.34 H new ATOM 0 HG12 VAL A 25 -4.053 7.642 -3.955 1.00 0.34 H new ATOM 0 HG13 VAL A 25 -4.213 8.578 -2.449 1.00 0.34 H new ATOM 0 HG21 VAL A 25 -1.279 8.402 -1.596 1.00 0.29 H new ATOM 0 HG22 VAL A 25 -2.674 8.128 -0.527 1.00 0.29 H new ATOM 0 HG23 VAL A 25 -1.409 6.886 -0.673 1.00 0.29 H new ATOM 376 N LEU A 26 -4.111 4.680 -3.846 1.00 0.22 N ATOM 377 CA LEU A 26 -4.960 4.176 -4.963 1.00 0.25 C ATOM 378 C LEU A 26 -6.088 3.308 -4.396 1.00 0.23 C ATOM 379 O LEU A 26 -7.217 3.376 -4.839 1.00 0.28 O ATOM 380 CB LEU A 26 -4.101 3.344 -5.927 1.00 0.26 C ATOM 381 CG LEU A 26 -3.129 4.259 -6.690 1.00 0.31 C ATOM 382 CD1 LEU A 26 -2.129 3.395 -7.468 1.00 0.73 C ATOM 383 CD2 LEU A 26 -3.896 5.172 -7.669 1.00 0.78 C ATOM 0 H LEU A 26 -3.141 4.366 -3.861 1.00 0.22 H new ATOM 0 HA LEU A 26 -5.390 5.020 -5.502 1.00 0.25 H new ATOM 0 HB2 LEU A 26 -3.543 2.590 -5.372 1.00 0.26 H new ATOM 0 HB3 LEU A 26 -4.741 2.812 -6.631 1.00 0.26 H new ATOM 0 HG LEU A 26 -2.600 4.888 -5.974 1.00 0.31 H new ATOM 0 HD11 LEU A 26 -1.437 4.039 -8.011 1.00 0.73 H new ATOM 0 HD12 LEU A 26 -1.571 2.768 -6.772 1.00 0.73 H new ATOM 0 HD13 LEU A 26 -2.667 2.763 -8.175 1.00 0.73 H new ATOM 0 HD21 LEU A 26 -3.190 5.812 -8.199 1.00 0.78 H new ATOM 0 HD22 LEU A 26 -4.440 4.559 -8.387 1.00 0.78 H new ATOM 0 HD23 LEU A 26 -4.600 5.791 -7.113 1.00 0.78 H new ATOM 395 N ALA A 27 -5.795 2.502 -3.413 1.00 0.18 N ATOM 396 CA ALA A 27 -6.853 1.640 -2.815 1.00 0.18 C ATOM 397 C ALA A 27 -7.812 2.499 -1.985 1.00 0.16 C ATOM 398 O ALA A 27 -8.984 2.205 -1.875 1.00 0.19 O ATOM 399 CB ALA A 27 -6.206 0.585 -1.913 1.00 0.20 C ATOM 0 H ALA A 27 -4.869 2.403 -2.998 1.00 0.18 H new ATOM 0 HA ALA A 27 -7.407 1.147 -3.614 1.00 0.18 H new ATOM 0 HB1 ALA A 27 -6.981 -0.045 -1.476 1.00 0.20 H new ATOM 0 HB2 ALA A 27 -5.527 -0.031 -2.503 1.00 0.20 H new ATOM 0 HB3 ALA A 27 -5.649 1.079 -1.117 1.00 0.20 H new ATOM 405 N ASN A 28 -7.319 3.552 -1.390 1.00 0.15 N ATOM 406 CA ASN A 28 -8.195 4.423 -0.551 1.00 0.14 C ATOM 407 C ASN A 28 -9.337 4.998 -1.396 1.00 0.15 C ATOM 408 O ASN A 28 -10.480 5.006 -0.984 1.00 0.18 O ATOM 409 CB ASN A 28 -7.361 5.573 0.023 1.00 0.15 C ATOM 410 CG ASN A 28 -8.136 6.261 1.147 1.00 0.17 C ATOM 411 OD1 ASN A 28 -9.255 6.693 0.954 1.00 0.22 O ATOM 412 ND2 ASN A 28 -7.585 6.374 2.325 1.00 0.22 N ATOM 0 H ASN A 28 -6.345 3.848 -1.449 1.00 0.15 H new ATOM 0 HA ASN A 28 -8.618 3.828 0.259 1.00 0.14 H new ATOM 0 HB2 ASN A 28 -6.412 5.193 0.402 1.00 0.15 H new ATOM 0 HB3 ASN A 28 -7.126 6.291 -0.762 1.00 0.15 H new ATOM 0 HD21 ASN A 28 -8.094 6.825 3.085 1.00 0.22 H new ATOM 0 HD22 ASN A 28 -6.645 6.011 2.486 1.00 0.22 H new ATOM 419 N ARG A 29 -9.040 5.484 -2.569 1.00 0.18 N ATOM 420 CA ARG A 29 -10.110 6.063 -3.431 1.00 0.22 C ATOM 421 C ARG A 29 -11.029 4.949 -3.943 1.00 0.19 C ATOM 422 O ARG A 29 -12.199 5.163 -4.191 1.00 0.21 O ATOM 423 CB ARG A 29 -9.472 6.791 -4.617 1.00 0.31 C ATOM 424 CG ARG A 29 -8.775 8.059 -4.117 1.00 1.18 C ATOM 425 CD ARG A 29 -8.132 8.796 -5.294 1.00 1.46 C ATOM 426 NE ARG A 29 -7.457 10.028 -4.796 1.00 2.22 N ATOM 427 CZ ARG A 29 -6.612 10.666 -5.558 1.00 2.79 C ATOM 428 NH1 ARG A 29 -6.349 10.223 -6.757 1.00 2.95 N ATOM 429 NH2 ARG A 29 -6.026 11.748 -5.121 1.00 3.73 N ATOM 0 H ARG A 29 -8.102 5.506 -2.969 1.00 0.18 H new ATOM 0 HA ARG A 29 -10.700 6.769 -2.846 1.00 0.22 H new ATOM 0 HB2 ARG A 29 -8.754 6.140 -5.115 1.00 0.31 H new ATOM 0 HB3 ARG A 29 -10.234 7.047 -5.354 1.00 0.31 H new ATOM 0 HG2 ARG A 29 -9.495 8.708 -3.619 1.00 1.18 H new ATOM 0 HG3 ARG A 29 -8.015 7.801 -3.379 1.00 1.18 H new ATOM 0 HD2 ARG A 29 -7.410 8.149 -5.793 1.00 1.46 H new ATOM 0 HD3 ARG A 29 -8.890 9.056 -6.033 1.00 1.46 H new ATOM 0 HE ARG A 29 -7.656 10.373 -3.857 1.00 2.22 H new ATOM 0 HH11 ARG A 29 -6.804 9.377 -7.099 1.00 2.95 H new ATOM 0 HH12 ARG A 29 -5.688 10.723 -7.352 1.00 2.95 H new ATOM 0 HH21 ARG A 29 -6.229 12.095 -4.183 1.00 3.73 H new ATOM 0 HH22 ARG A 29 -5.365 12.246 -5.717 1.00 3.73 H new ATOM 443 N GLU A 30 -10.508 3.767 -4.116 1.00 0.21 N ATOM 444 CA GLU A 30 -11.348 2.646 -4.627 1.00 0.28 C ATOM 445 C GLU A 30 -12.516 2.389 -3.666 1.00 0.27 C ATOM 446 O GLU A 30 -13.627 2.138 -4.084 1.00 0.33 O ATOM 447 CB GLU A 30 -10.484 1.386 -4.741 1.00 0.37 C ATOM 448 CG GLU A 30 -11.316 0.224 -5.290 1.00 0.60 C ATOM 449 CD GLU A 30 -10.437 -1.022 -5.403 1.00 0.64 C ATOM 450 OE1 GLU A 30 -9.234 -0.890 -5.244 1.00 1.33 O ATOM 451 OE2 GLU A 30 -10.980 -2.086 -5.647 1.00 1.39 O ATOM 0 H GLU A 30 -9.535 3.527 -3.926 1.00 0.21 H new ATOM 0 HA GLU A 30 -11.749 2.907 -5.607 1.00 0.28 H new ATOM 0 HB2 GLU A 30 -9.634 1.577 -5.397 1.00 0.37 H new ATOM 0 HB3 GLU A 30 -10.080 1.124 -3.763 1.00 0.37 H new ATOM 0 HG2 GLU A 30 -12.163 0.027 -4.633 1.00 0.60 H new ATOM 0 HG3 GLU A 30 -11.724 0.484 -6.267 1.00 0.60 H new ATOM 458 N LEU A 31 -12.284 2.450 -2.387 1.00 0.23 N ATOM 459 CA LEU A 31 -13.401 2.210 -1.425 1.00 0.28 C ATOM 460 C LEU A 31 -14.482 3.254 -1.678 1.00 0.32 C ATOM 461 O LEU A 31 -15.653 2.959 -1.804 1.00 0.43 O ATOM 462 CB LEU A 31 -12.890 2.356 0.015 1.00 0.26 C ATOM 463 CG LEU A 31 -11.510 1.720 0.139 1.00 0.25 C ATOM 464 CD1 LEU A 31 -11.105 1.675 1.614 1.00 0.27 C ATOM 465 CD2 LEU A 31 -11.539 0.294 -0.427 1.00 0.33 C ATOM 0 H LEU A 31 -11.378 2.654 -1.965 1.00 0.23 H new ATOM 0 HA LEU A 31 -13.798 1.204 -1.562 1.00 0.28 H new ATOM 0 HB2 LEU A 31 -12.841 3.410 0.288 1.00 0.26 H new ATOM 0 HB3 LEU A 31 -13.584 1.879 0.707 1.00 0.26 H new ATOM 0 HG LEU A 31 -10.788 2.313 -0.423 1.00 0.25 H new ATOM 0 HD11 LEU A 31 -10.119 1.221 1.707 1.00 0.27 H new ATOM 0 HD12 LEU A 31 -11.077 2.688 2.015 1.00 0.27 H new ATOM 0 HD13 LEU A 31 -11.831 1.084 2.173 1.00 0.27 H new ATOM 0 HD21 LEU A 31 -10.550 -0.154 -0.335 1.00 0.33 H new ATOM 0 HD22 LEU A 31 -12.261 -0.304 0.129 1.00 0.33 H new ATOM 0 HD23 LEU A 31 -11.827 0.325 -1.478 1.00 0.33 H new ATOM 477 N ASP A 32 -14.074 4.482 -1.758 1.00 0.28 N ATOM 478 CA ASP A 32 -15.026 5.587 -2.007 1.00 0.35 C ATOM 479 C ASP A 32 -15.734 5.351 -3.343 1.00 0.42 C ATOM 480 O ASP A 32 -16.871 5.733 -3.531 1.00 0.54 O ATOM 481 CB ASP A 32 -14.233 6.896 -2.054 1.00 0.38 C ATOM 482 CG ASP A 32 -13.927 7.382 -0.631 1.00 0.54 C ATOM 483 OD1 ASP A 32 -14.477 6.820 0.302 1.00 1.12 O ATOM 484 OD2 ASP A 32 -13.144 8.307 -0.502 1.00 1.14 O ATOM 0 H ASP A 32 -13.101 4.772 -1.659 1.00 0.28 H new ATOM 0 HA ASP A 32 -15.776 5.637 -1.218 1.00 0.35 H new ATOM 0 HB2 ASP A 32 -13.303 6.747 -2.603 1.00 0.38 H new ATOM 0 HB3 ASP A 32 -14.802 7.655 -2.591 1.00 0.38 H new ATOM 489 N LYS A 33 -15.066 4.727 -4.273 1.00 0.38 N ATOM 490 CA LYS A 33 -15.697 4.473 -5.598 1.00 0.46 C ATOM 491 C LYS A 33 -16.955 3.618 -5.406 1.00 0.42 C ATOM 492 O LYS A 33 -17.969 3.846 -6.035 1.00 0.46 O ATOM 493 CB LYS A 33 -14.704 3.724 -6.487 1.00 0.58 C ATOM 494 CG LYS A 33 -15.225 3.668 -7.920 1.00 0.74 C ATOM 495 CD LYS A 33 -14.214 2.916 -8.787 1.00 1.34 C ATOM 496 CE LYS A 33 -14.594 3.060 -10.258 1.00 1.16 C ATOM 497 NZ LYS A 33 -15.947 2.475 -10.483 1.00 1.78 N ATOM 0 H LYS A 33 -14.111 4.382 -4.173 1.00 0.38 H new ATOM 0 HA LYS A 33 -15.970 5.419 -6.066 1.00 0.46 H new ATOM 0 HB2 LYS A 33 -13.735 4.222 -6.463 1.00 0.58 H new ATOM 0 HB3 LYS A 33 -14.553 2.714 -6.107 1.00 0.58 H new ATOM 0 HG2 LYS A 33 -16.193 3.167 -7.950 1.00 0.74 H new ATOM 0 HG3 LYS A 33 -15.376 4.676 -8.306 1.00 0.74 H new ATOM 0 HD2 LYS A 33 -13.212 3.310 -8.620 1.00 1.34 H new ATOM 0 HD3 LYS A 33 -14.193 1.863 -8.508 1.00 1.34 H new ATOM 0 HE2 LYS A 33 -14.589 4.112 -10.544 1.00 1.16 H new ATOM 0 HE3 LYS A 33 -13.859 2.555 -10.885 1.00 1.16 H new ATOM 0 HZ1 LYS A 33 -16.095 2.324 -11.501 1.00 1.78 H new ATOM 0 HZ2 LYS A 33 -16.019 1.565 -9.984 1.00 1.78 H new ATOM 0 HZ3 LYS A 33 -16.672 3.127 -10.121 1.00 1.78 H new ATOM 511 N TYR A 34 -16.903 2.638 -4.537 1.00 0.36 N ATOM 512 CA TYR A 34 -18.106 1.779 -4.301 1.00 0.37 C ATOM 513 C TYR A 34 -18.919 2.349 -3.133 1.00 0.33 C ATOM 514 O TYR A 34 -19.998 1.880 -2.830 1.00 0.55 O ATOM 515 CB TYR A 34 -17.667 0.348 -3.972 1.00 0.40 C ATOM 516 CG TYR A 34 -16.924 -0.242 -5.148 1.00 0.59 C ATOM 517 CD1 TYR A 34 -17.633 -0.824 -6.206 1.00 1.03 C ATOM 518 CD2 TYR A 34 -15.525 -0.216 -5.174 1.00 1.10 C ATOM 519 CE1 TYR A 34 -16.941 -1.378 -7.291 1.00 1.16 C ATOM 520 CE2 TYR A 34 -14.834 -0.768 -6.259 1.00 1.25 C ATOM 521 CZ TYR A 34 -15.542 -1.349 -7.318 1.00 0.99 C ATOM 522 OH TYR A 34 -14.860 -1.895 -8.387 1.00 1.20 O ATOM 0 H TYR A 34 -16.082 2.396 -3.982 1.00 0.36 H new ATOM 0 HA TYR A 34 -18.721 1.766 -5.201 1.00 0.37 H new ATOM 0 HB2 TYR A 34 -17.028 0.348 -3.089 1.00 0.40 H new ATOM 0 HB3 TYR A 34 -18.537 -0.264 -3.736 1.00 0.40 H new ATOM 0 HD1 TYR A 34 -18.713 -0.846 -6.186 1.00 1.03 H new ATOM 0 HD2 TYR A 34 -14.978 0.230 -4.356 1.00 1.10 H new ATOM 0 HE1 TYR A 34 -17.487 -1.828 -8.107 1.00 1.16 H new ATOM 0 HE2 TYR A 34 -13.754 -0.746 -6.279 1.00 1.25 H new ATOM 0 HH TYR A 34 -13.896 -1.790 -8.248 1.00 1.20 H new ATOM 532 N GLY A 35 -18.415 3.367 -2.485 1.00 0.24 N ATOM 533 CA GLY A 35 -19.167 3.977 -1.348 1.00 0.31 C ATOM 534 C GLY A 35 -19.031 3.122 -0.082 1.00 0.31 C ATOM 535 O GLY A 35 -19.881 3.154 0.785 1.00 0.36 O ATOM 0 H GLY A 35 -17.516 3.802 -2.694 1.00 0.24 H new ATOM 0 HA2 GLY A 35 -18.791 4.982 -1.155 1.00 0.31 H new ATOM 0 HA3 GLY A 35 -20.219 4.076 -1.614 1.00 0.31 H new ATOM 539 N VAL A 36 -17.976 2.362 0.042 1.00 0.33 N ATOM 540 CA VAL A 36 -17.813 1.520 1.264 1.00 0.38 C ATOM 541 C VAL A 36 -17.609 2.434 2.480 1.00 0.42 C ATOM 542 O VAL A 36 -17.246 3.586 2.346 1.00 0.45 O ATOM 543 CB VAL A 36 -16.598 0.595 1.102 1.00 0.41 C ATOM 544 CG1 VAL A 36 -16.707 -0.586 2.075 1.00 0.71 C ATOM 545 CG2 VAL A 36 -16.544 0.067 -0.334 1.00 0.66 C ATOM 0 H VAL A 36 -17.225 2.287 -0.644 1.00 0.33 H new ATOM 0 HA VAL A 36 -18.705 0.910 1.408 1.00 0.38 H new ATOM 0 HB VAL A 36 -15.690 1.158 1.320 1.00 0.41 H new ATOM 0 HG11 VAL A 36 -15.842 -1.238 1.954 1.00 0.71 H new ATOM 0 HG12 VAL A 36 -16.740 -0.212 3.098 1.00 0.71 H new ATOM 0 HG13 VAL A 36 -17.617 -1.148 1.864 1.00 0.71 H new ATOM 0 HG21 VAL A 36 -15.681 -0.589 -0.448 1.00 0.66 H new ATOM 0 HG22 VAL A 36 -17.455 -0.490 -0.551 1.00 0.66 H new ATOM 0 HG23 VAL A 36 -16.457 0.904 -1.026 1.00 0.66 H new ATOM 555 N SER A 37 -17.843 1.934 3.663 1.00 0.55 N ATOM 556 CA SER A 37 -17.666 2.779 4.877 1.00 0.64 C ATOM 557 C SER A 37 -16.273 3.416 4.859 1.00 0.50 C ATOM 558 O SER A 37 -15.317 2.834 4.387 1.00 0.93 O ATOM 559 CB SER A 37 -17.810 1.912 6.129 1.00 0.96 C ATOM 560 OG SER A 37 -16.578 1.253 6.387 1.00 1.56 O ATOM 0 H SER A 37 -18.149 0.977 3.841 1.00 0.55 H new ATOM 0 HA SER A 37 -18.425 3.561 4.886 1.00 0.64 H new ATOM 0 HB2 SER A 37 -18.091 2.529 6.982 1.00 0.96 H new ATOM 0 HB3 SER A 37 -18.605 1.180 5.989 1.00 0.96 H new ATOM 0 HG SER A 37 -16.548 0.409 5.890 1.00 1.56 H new ATOM 566 N ASP A 38 -16.159 4.611 5.367 1.00 0.43 N ATOM 567 CA ASP A 38 -14.838 5.305 5.385 1.00 0.37 C ATOM 568 C ASP A 38 -13.898 4.621 6.382 1.00 0.54 C ATOM 569 O ASP A 38 -12.702 4.823 6.361 1.00 1.41 O ATOM 570 CB ASP A 38 -15.054 6.761 5.805 1.00 0.53 C ATOM 571 CG ASP A 38 -15.680 6.797 7.200 1.00 1.52 C ATOM 572 OD1 ASP A 38 -16.240 5.791 7.602 1.00 2.35 O ATOM 573 OD2 ASP A 38 -15.592 7.832 7.841 1.00 2.16 O ATOM 0 H ASP A 38 -16.929 5.142 5.774 1.00 0.43 H new ATOM 0 HA ASP A 38 -14.390 5.262 4.392 1.00 0.37 H new ATOM 0 HB2 ASP A 38 -14.104 7.296 5.806 1.00 0.53 H new ATOM 0 HB3 ASP A 38 -15.703 7.266 5.089 1.00 0.53 H new ATOM 578 N TYR A 39 -14.433 3.823 7.258 1.00 0.42 N ATOM 579 CA TYR A 39 -13.585 3.128 8.269 1.00 0.33 C ATOM 580 C TYR A 39 -12.539 2.230 7.585 1.00 0.25 C ATOM 581 O TYR A 39 -11.409 2.137 8.021 1.00 0.26 O ATOM 582 CB TYR A 39 -14.489 2.270 9.157 1.00 0.44 C ATOM 583 CG TYR A 39 -13.645 1.419 10.070 1.00 0.57 C ATOM 584 CD1 TYR A 39 -13.231 0.157 9.639 1.00 1.19 C ATOM 585 CD2 TYR A 39 -13.268 1.890 11.332 1.00 1.35 C ATOM 586 CE1 TYR A 39 -12.442 -0.640 10.468 1.00 1.30 C ATOM 587 CE2 TYR A 39 -12.475 1.092 12.165 1.00 1.51 C ATOM 588 CZ TYR A 39 -12.062 -0.175 11.733 1.00 1.02 C ATOM 589 OH TYR A 39 -11.281 -0.964 12.554 1.00 1.27 O ATOM 0 H TYR A 39 -15.430 3.619 7.320 1.00 0.42 H new ATOM 0 HA TYR A 39 -13.058 3.873 8.865 1.00 0.33 H new ATOM 0 HB2 TYR A 39 -15.148 2.908 9.745 1.00 0.44 H new ATOM 0 HB3 TYR A 39 -15.126 1.637 8.540 1.00 0.44 H new ATOM 0 HD1 TYR A 39 -13.522 -0.202 8.663 1.00 1.19 H new ATOM 0 HD2 TYR A 39 -13.588 2.867 11.663 1.00 1.35 H new ATOM 0 HE1 TYR A 39 -12.124 -1.617 10.134 1.00 1.30 H new ATOM 0 HE2 TYR A 39 -12.182 1.453 13.140 1.00 1.51 H new ATOM 0 HH TYR A 39 -11.108 -0.491 13.394 1.00 1.27 H new ATOM 599 N TYR A 40 -12.917 1.546 6.545 1.00 0.25 N ATOM 600 CA TYR A 40 -11.965 0.622 5.858 1.00 0.23 C ATOM 601 C TYR A 40 -10.733 1.373 5.332 1.00 0.19 C ATOM 602 O TYR A 40 -9.641 0.840 5.327 1.00 0.19 O ATOM 603 CB TYR A 40 -12.675 -0.046 4.680 1.00 0.29 C ATOM 604 CG TYR A 40 -13.713 -1.017 5.196 1.00 0.29 C ATOM 605 CD1 TYR A 40 -13.315 -2.225 5.780 1.00 0.80 C ATOM 606 CD2 TYR A 40 -15.076 -0.710 5.086 1.00 0.66 C ATOM 607 CE1 TYR A 40 -14.277 -3.126 6.254 1.00 0.94 C ATOM 608 CE2 TYR A 40 -16.038 -1.610 5.561 1.00 0.76 C ATOM 609 CZ TYR A 40 -15.638 -2.817 6.144 1.00 0.70 C ATOM 610 OH TYR A 40 -16.587 -3.706 6.610 1.00 0.93 O ATOM 0 H TYR A 40 -13.850 1.585 6.135 1.00 0.25 H new ATOM 0 HA TYR A 40 -11.633 -0.122 6.582 1.00 0.23 H new ATOM 0 HB2 TYR A 40 -13.149 0.709 4.053 1.00 0.29 H new ATOM 0 HB3 TYR A 40 -11.951 -0.570 4.056 1.00 0.29 H new ATOM 0 HD1 TYR A 40 -12.265 -2.463 5.865 1.00 0.80 H new ATOM 0 HD2 TYR A 40 -15.385 0.221 4.635 1.00 0.66 H new ATOM 0 HE1 TYR A 40 -13.969 -4.058 6.704 1.00 0.94 H new ATOM 0 HE2 TYR A 40 -17.088 -1.372 5.477 1.00 0.76 H new ATOM 0 HH TYR A 40 -17.482 -3.338 6.458 1.00 0.93 H new ATOM 620 N LYS A 41 -10.879 2.588 4.876 1.00 0.18 N ATOM 621 CA LYS A 41 -9.690 3.312 4.348 1.00 0.17 C ATOM 622 C LYS A 41 -8.672 3.458 5.475 1.00 0.16 C ATOM 623 O LYS A 41 -7.480 3.324 5.275 1.00 0.17 O ATOM 624 CB LYS A 41 -10.123 4.689 3.768 1.00 0.22 C ATOM 625 CG LYS A 41 -9.990 5.835 4.795 1.00 0.79 C ATOM 626 CD LYS A 41 -10.402 7.163 4.142 1.00 1.17 C ATOM 627 CE LYS A 41 -11.871 7.115 3.703 1.00 1.68 C ATOM 628 NZ LYS A 41 -12.424 8.498 3.680 1.00 2.14 N ATOM 0 H LYS A 41 -11.758 3.104 4.847 1.00 0.18 H new ATOM 0 HA LYS A 41 -9.227 2.753 3.534 1.00 0.17 H new ATOM 0 HB2 LYS A 41 -9.515 4.918 2.893 1.00 0.22 H new ATOM 0 HB3 LYS A 41 -11.157 4.627 3.430 1.00 0.22 H new ATOM 0 HG2 LYS A 41 -10.619 5.634 5.662 1.00 0.79 H new ATOM 0 HG3 LYS A 41 -8.963 5.898 5.154 1.00 0.79 H new ATOM 0 HD2 LYS A 41 -10.254 7.982 4.846 1.00 1.17 H new ATOM 0 HD3 LYS A 41 -9.766 7.364 3.280 1.00 1.17 H new ATOM 0 HE2 LYS A 41 -11.952 6.662 2.715 1.00 1.68 H new ATOM 0 HE3 LYS A 41 -12.447 6.492 4.388 1.00 1.68 H new ATOM 0 HZ1 LYS A 41 -13.420 8.469 3.383 1.00 2.14 H new ATOM 0 HZ2 LYS A 41 -12.359 8.914 4.631 1.00 2.14 H new ATOM 0 HZ3 LYS A 41 -11.880 9.078 3.010 1.00 2.14 H new ATOM 642 N ASN A 42 -9.135 3.737 6.657 1.00 0.19 N ATOM 643 CA ASN A 42 -8.202 3.896 7.797 1.00 0.21 C ATOM 644 C ASN A 42 -7.545 2.553 8.116 1.00 0.18 C ATOM 645 O ASN A 42 -6.380 2.486 8.455 1.00 0.19 O ATOM 646 CB ASN A 42 -8.962 4.401 9.026 1.00 0.25 C ATOM 647 CG ASN A 42 -9.395 5.851 8.804 1.00 0.32 C ATOM 648 OD1 ASN A 42 -10.569 6.161 8.857 1.00 1.12 O ATOM 649 ND2 ASN A 42 -8.493 6.761 8.557 1.00 1.16 N ATOM 0 H ASN A 42 -10.122 3.862 6.882 1.00 0.19 H new ATOM 0 HA ASN A 42 -7.433 4.620 7.530 1.00 0.21 H new ATOM 0 HB2 ASN A 42 -9.835 3.774 9.209 1.00 0.25 H new ATOM 0 HB3 ASN A 42 -8.329 4.332 9.911 1.00 0.25 H new ATOM 0 HD21 ASN A 42 -8.774 7.730 8.409 1.00 1.16 H new ATOM 0 HD22 ASN A 42 -7.507 6.503 8.512 1.00 1.16 H new ATOM 656 N LEU A 43 -8.288 1.484 8.029 1.00 0.16 N ATOM 657 CA LEU A 43 -7.709 0.150 8.348 1.00 0.16 C ATOM 658 C LEU A 43 -6.532 -0.142 7.409 1.00 0.14 C ATOM 659 O LEU A 43 -5.507 -0.632 7.831 1.00 0.17 O ATOM 660 CB LEU A 43 -8.796 -0.922 8.189 1.00 0.17 C ATOM 661 CG LEU A 43 -8.236 -2.316 8.511 1.00 0.20 C ATOM 662 CD1 LEU A 43 -7.715 -2.361 9.957 1.00 0.63 C ATOM 663 CD2 LEU A 43 -9.356 -3.350 8.343 1.00 0.63 C ATOM 0 H LEU A 43 -9.269 1.477 7.751 1.00 0.16 H new ATOM 0 HA LEU A 43 -7.345 0.142 9.375 1.00 0.16 H new ATOM 0 HB2 LEU A 43 -9.633 -0.699 8.851 1.00 0.17 H new ATOM 0 HB3 LEU A 43 -9.183 -0.907 7.170 1.00 0.17 H new ATOM 0 HG LEU A 43 -7.412 -2.538 7.833 1.00 0.20 H new ATOM 0 HD11 LEU A 43 -7.321 -3.355 10.171 1.00 0.63 H new ATOM 0 HD12 LEU A 43 -6.923 -1.622 10.082 1.00 0.63 H new ATOM 0 HD13 LEU A 43 -8.531 -2.138 10.645 1.00 0.63 H new ATOM 0 HD21 LEU A 43 -8.970 -4.344 8.569 1.00 0.63 H new ATOM 0 HD22 LEU A 43 -10.174 -3.115 9.024 1.00 0.63 H new ATOM 0 HD23 LEU A 43 -9.721 -3.327 7.316 1.00 0.63 H new ATOM 675 N ILE A 44 -6.659 0.161 6.144 1.00 0.13 N ATOM 676 CA ILE A 44 -5.528 -0.100 5.201 1.00 0.13 C ATOM 677 C ILE A 44 -4.297 0.694 5.647 1.00 0.14 C ATOM 678 O ILE A 44 -3.180 0.218 5.579 1.00 0.15 O ATOM 679 CB ILE A 44 -5.933 0.328 3.785 1.00 0.16 C ATOM 680 CG1 ILE A 44 -6.993 -0.641 3.259 1.00 0.33 C ATOM 681 CG2 ILE A 44 -4.710 0.296 2.859 1.00 0.14 C ATOM 682 CD1 ILE A 44 -7.594 -0.104 1.960 1.00 0.38 C ATOM 0 H ILE A 44 -7.491 0.575 5.723 1.00 0.13 H new ATOM 0 HA ILE A 44 -5.291 -1.164 5.203 1.00 0.13 H new ATOM 0 HB ILE A 44 -6.333 1.342 3.811 1.00 0.16 H new ATOM 0 HG12 ILE A 44 -6.548 -1.621 3.086 1.00 0.33 H new ATOM 0 HG13 ILE A 44 -7.777 -0.775 4.004 1.00 0.33 H new ATOM 0 HG21 ILE A 44 -5.006 0.601 1.855 1.00 0.14 H new ATOM 0 HG22 ILE A 44 -3.950 0.979 3.237 1.00 0.14 H new ATOM 0 HG23 ILE A 44 -4.305 -0.715 2.826 1.00 0.14 H new ATOM 0 HD11 ILE A 44 -8.348 -0.800 1.593 1.00 0.38 H new ATOM 0 HD12 ILE A 44 -8.056 0.866 2.146 1.00 0.38 H new ATOM 0 HD13 ILE A 44 -6.807 0.006 1.213 1.00 0.38 H new ATOM 694 N ASN A 45 -4.494 1.904 6.084 1.00 0.15 N ATOM 695 CA ASN A 45 -3.342 2.743 6.518 1.00 0.19 C ATOM 696 C ASN A 45 -2.380 1.932 7.395 1.00 0.20 C ATOM 697 O ASN A 45 -1.216 2.264 7.512 1.00 0.28 O ATOM 698 CB ASN A 45 -3.865 3.942 7.313 1.00 0.22 C ATOM 699 CG ASN A 45 -2.722 4.929 7.554 1.00 0.65 C ATOM 700 OD1 ASN A 45 -1.739 4.925 6.839 1.00 1.46 O ATOM 701 ND2 ASN A 45 -2.807 5.779 8.540 1.00 0.94 N ATOM 0 H ASN A 45 -5.407 2.352 6.160 1.00 0.15 H new ATOM 0 HA ASN A 45 -2.803 3.084 5.634 1.00 0.19 H new ATOM 0 HB2 ASN A 45 -4.673 4.430 6.767 1.00 0.22 H new ATOM 0 HB3 ASN A 45 -4.279 3.609 8.265 1.00 0.22 H new ATOM 0 HD21 ASN A 45 -2.049 6.440 8.711 1.00 0.94 H new ATOM 0 HD22 ASN A 45 -3.632 5.783 9.140 1.00 0.94 H new ATOM 708 N ASN A 46 -2.841 0.878 8.024 1.00 0.17 N ATOM 709 CA ASN A 46 -1.924 0.075 8.896 1.00 0.22 C ATOM 710 C ASN A 46 -1.254 -1.038 8.081 1.00 0.24 C ATOM 711 O ASN A 46 -0.459 -1.800 8.595 1.00 0.27 O ATOM 712 CB ASN A 46 -2.720 -0.545 10.055 1.00 0.24 C ATOM 713 CG ASN A 46 -3.585 -1.711 9.555 1.00 0.41 C ATOM 714 OD1 ASN A 46 -3.665 -1.964 8.370 1.00 1.10 O ATOM 715 ND2 ASN A 46 -4.231 -2.441 10.421 1.00 1.22 N ATOM 0 H ASN A 46 -3.802 0.541 7.973 1.00 0.17 H new ATOM 0 HA ASN A 46 -1.154 0.735 9.295 1.00 0.22 H new ATOM 0 HB2 ASN A 46 -2.035 -0.898 10.826 1.00 0.24 H new ATOM 0 HB3 ASN A 46 -3.353 0.214 10.515 1.00 0.24 H new ATOM 0 HD21 ASN A 46 -4.803 -3.224 10.103 1.00 1.22 H new ATOM 0 HD22 ASN A 46 -4.165 -2.230 11.417 1.00 1.22 H new ATOM 722 N ALA A 47 -1.568 -1.147 6.819 1.00 0.24 N ATOM 723 CA ALA A 47 -0.942 -2.221 5.994 1.00 0.30 C ATOM 724 C ALA A 47 0.532 -1.885 5.758 1.00 0.51 C ATOM 725 O ALA A 47 0.882 -0.760 5.468 1.00 1.49 O ATOM 726 CB ALA A 47 -1.671 -2.331 4.652 1.00 0.21 C ATOM 0 H ALA A 47 -2.226 -0.544 6.325 1.00 0.24 H new ATOM 0 HA ALA A 47 -1.016 -3.174 6.519 1.00 0.30 H new ATOM 0 HB1 ALA A 47 -1.212 -3.116 4.052 1.00 0.21 H new ATOM 0 HB2 ALA A 47 -2.719 -2.574 4.826 1.00 0.21 H new ATOM 0 HB3 ALA A 47 -1.602 -1.381 4.121 1.00 0.21 H new ATOM 732 N LYS A 48 1.401 -2.858 5.889 1.00 0.60 N ATOM 733 CA LYS A 48 2.863 -2.612 5.681 1.00 0.53 C ATOM 734 C LYS A 48 3.312 -3.276 4.377 1.00 0.42 C ATOM 735 O LYS A 48 4.254 -2.842 3.743 1.00 0.51 O ATOM 736 CB LYS A 48 3.647 -3.221 6.849 1.00 0.68 C ATOM 737 CG LYS A 48 3.171 -2.616 8.178 1.00 1.13 C ATOM 738 CD LYS A 48 3.594 -1.144 8.275 1.00 1.72 C ATOM 739 CE LYS A 48 3.511 -0.678 9.731 1.00 2.29 C ATOM 740 NZ LYS A 48 4.012 0.721 9.832 1.00 2.97 N ATOM 0 H LYS A 48 1.159 -3.818 6.133 1.00 0.60 H new ATOM 0 HA LYS A 48 3.048 -1.539 5.628 1.00 0.53 H new ATOM 0 HB2 LYS A 48 3.511 -4.302 6.864 1.00 0.68 H new ATOM 0 HB3 LYS A 48 4.713 -3.036 6.717 1.00 0.68 H new ATOM 0 HG2 LYS A 48 2.087 -2.696 8.254 1.00 1.13 H new ATOM 0 HG3 LYS A 48 3.591 -3.178 9.012 1.00 1.13 H new ATOM 0 HD2 LYS A 48 4.611 -1.022 7.902 1.00 1.72 H new ATOM 0 HD3 LYS A 48 2.949 -0.528 7.649 1.00 1.72 H new ATOM 0 HE2 LYS A 48 2.481 -0.734 10.084 1.00 2.29 H new ATOM 0 HE3 LYS A 48 4.103 -1.335 10.369 1.00 2.29 H new ATOM 0 HZ1 LYS A 48 3.956 1.039 10.821 1.00 2.97 H new ATOM 0 HZ2 LYS A 48 5.000 0.760 9.511 1.00 2.97 H new ATOM 0 HZ3 LYS A 48 3.430 1.342 9.235 1.00 2.97 H new ATOM 754 N THR A 49 2.651 -4.333 3.976 1.00 0.35 N ATOM 755 CA THR A 49 3.040 -5.043 2.717 1.00 0.42 C ATOM 756 C THR A 49 2.071 -4.673 1.590 1.00 0.62 C ATOM 757 O THR A 49 0.877 -4.576 1.793 1.00 1.59 O ATOM 758 CB THR A 49 2.978 -6.551 2.960 1.00 0.45 C ATOM 759 OG1 THR A 49 1.649 -6.916 3.308 1.00 0.57 O ATOM 760 CG2 THR A 49 3.927 -6.922 4.101 1.00 0.48 C ATOM 0 H THR A 49 1.855 -4.737 4.469 1.00 0.35 H new ATOM 0 HA THR A 49 4.050 -4.750 2.431 1.00 0.42 H new ATOM 0 HB THR A 49 3.276 -7.081 2.055 1.00 0.45 H new ATOM 0 HG1 THR A 49 1.605 -7.883 3.463 1.00 0.57 H new ATOM 0 HG21 THR A 49 3.884 -7.997 4.275 1.00 0.48 H new ATOM 0 HG22 THR A 49 4.945 -6.638 3.834 1.00 0.48 H new ATOM 0 HG23 THR A 49 3.629 -6.395 5.008 1.00 0.48 H new ATOM 768 N VAL A 50 2.576 -4.472 0.402 1.00 0.44 N ATOM 769 CA VAL A 50 1.690 -4.112 -0.743 1.00 0.33 C ATOM 770 C VAL A 50 0.676 -5.235 -0.975 1.00 0.37 C ATOM 771 O VAL A 50 -0.500 -4.995 -1.153 1.00 0.40 O ATOM 772 CB VAL A 50 2.539 -3.937 -2.001 1.00 0.42 C ATOM 773 CG1 VAL A 50 1.635 -3.808 -3.232 1.00 0.47 C ATOM 774 CG2 VAL A 50 3.403 -2.681 -1.866 1.00 0.44 C ATOM 0 H VAL A 50 3.568 -4.542 0.175 1.00 0.44 H new ATOM 0 HA VAL A 50 1.164 -3.184 -0.519 1.00 0.33 H new ATOM 0 HB VAL A 50 3.181 -4.810 -2.121 1.00 0.42 H new ATOM 0 HG11 VAL A 50 2.250 -3.684 -4.123 1.00 0.47 H new ATOM 0 HG12 VAL A 50 1.027 -4.707 -3.333 1.00 0.47 H new ATOM 0 HG13 VAL A 50 0.984 -2.941 -3.116 1.00 0.47 H new ATOM 0 HG21 VAL A 50 4.008 -2.557 -2.764 1.00 0.44 H new ATOM 0 HG22 VAL A 50 2.761 -1.810 -1.738 1.00 0.44 H new ATOM 0 HG23 VAL A 50 4.056 -2.780 -0.999 1.00 0.44 H new ATOM 784 N GLU A 51 1.121 -6.463 -0.976 1.00 0.43 N ATOM 785 CA GLU A 51 0.168 -7.583 -1.201 1.00 0.53 C ATOM 786 C GLU A 51 -0.880 -7.540 -0.097 1.00 0.49 C ATOM 787 O GLU A 51 -2.048 -7.789 -0.319 1.00 0.62 O ATOM 788 CB GLU A 51 0.920 -8.922 -1.170 1.00 0.66 C ATOM 789 CG GLU A 51 1.412 -9.219 0.250 1.00 1.57 C ATOM 790 CD GLU A 51 2.363 -10.417 0.217 1.00 1.95 C ATOM 791 OE1 GLU A 51 1.994 -11.424 -0.366 1.00 2.14 O ATOM 792 OE2 GLU A 51 3.441 -10.308 0.775 1.00 2.64 O ATOM 0 H GLU A 51 2.093 -6.735 -0.832 1.00 0.43 H new ATOM 0 HA GLU A 51 -0.312 -7.485 -2.175 1.00 0.53 H new ATOM 0 HB2 GLU A 51 0.265 -9.724 -1.511 1.00 0.66 H new ATOM 0 HB3 GLU A 51 1.766 -8.888 -1.856 1.00 0.66 H new ATOM 0 HG2 GLU A 51 1.922 -8.347 0.660 1.00 1.57 H new ATOM 0 HG3 GLU A 51 0.566 -9.430 0.903 1.00 1.57 H new ATOM 799 N GLY A 52 -0.469 -7.201 1.089 1.00 0.40 N ATOM 800 CA GLY A 52 -1.434 -7.111 2.209 1.00 0.41 C ATOM 801 C GLY A 52 -2.485 -6.054 1.872 1.00 0.31 C ATOM 802 O GLY A 52 -3.626 -6.150 2.280 1.00 0.35 O ATOM 0 H GLY A 52 0.498 -6.982 1.330 1.00 0.40 H new ATOM 0 HA2 GLY A 52 -1.911 -8.077 2.375 1.00 0.41 H new ATOM 0 HA3 GLY A 52 -0.917 -6.848 3.132 1.00 0.41 H new ATOM 806 N VAL A 53 -2.113 -5.037 1.133 1.00 0.22 N ATOM 807 CA VAL A 53 -3.109 -3.980 0.788 1.00 0.15 C ATOM 808 C VAL A 53 -4.153 -4.552 -0.177 1.00 0.14 C ATOM 809 O VAL A 53 -5.339 -4.494 0.074 1.00 0.17 O ATOM 810 CB VAL A 53 -2.401 -2.796 0.126 1.00 0.14 C ATOM 811 CG1 VAL A 53 -3.437 -1.755 -0.299 1.00 0.19 C ATOM 812 CG2 VAL A 53 -1.423 -2.164 1.118 1.00 0.14 C ATOM 0 H VAL A 53 -1.175 -4.895 0.759 1.00 0.22 H new ATOM 0 HA VAL A 53 -3.601 -3.643 1.700 1.00 0.15 H new ATOM 0 HB VAL A 53 -1.855 -3.145 -0.750 1.00 0.14 H new ATOM 0 HG11 VAL A 53 -2.933 -0.911 -0.771 1.00 0.19 H new ATOM 0 HG12 VAL A 53 -4.134 -2.203 -1.007 1.00 0.19 H new ATOM 0 HG13 VAL A 53 -3.984 -1.407 0.577 1.00 0.19 H new ATOM 0 HG21 VAL A 53 -0.919 -1.321 0.645 1.00 0.14 H new ATOM 0 HG22 VAL A 53 -1.969 -1.816 1.995 1.00 0.14 H new ATOM 0 HG23 VAL A 53 -0.683 -2.905 1.422 1.00 0.14 H new ATOM 822 N LYS A 54 -3.722 -5.110 -1.277 1.00 0.18 N ATOM 823 CA LYS A 54 -4.692 -5.686 -2.252 1.00 0.21 C ATOM 824 C LYS A 54 -5.432 -6.861 -1.606 1.00 0.20 C ATOM 825 O LYS A 54 -6.618 -7.043 -1.796 1.00 0.21 O ATOM 826 CB LYS A 54 -3.936 -6.174 -3.492 1.00 0.26 C ATOM 827 CG LYS A 54 -4.927 -6.748 -4.508 1.00 0.30 C ATOM 828 CD LYS A 54 -4.214 -7.005 -5.841 1.00 0.78 C ATOM 829 CE LYS A 54 -3.159 -8.102 -5.667 1.00 1.14 C ATOM 830 NZ LYS A 54 -2.769 -8.633 -7.005 1.00 1.73 N ATOM 0 H LYS A 54 -2.740 -5.192 -1.542 1.00 0.18 H new ATOM 0 HA LYS A 54 -5.413 -4.922 -2.543 1.00 0.21 H new ATOM 0 HB2 LYS A 54 -3.379 -5.350 -3.938 1.00 0.26 H new ATOM 0 HB3 LYS A 54 -3.208 -6.935 -3.210 1.00 0.26 H new ATOM 0 HG2 LYS A 54 -5.354 -7.676 -4.129 1.00 0.30 H new ATOM 0 HG3 LYS A 54 -5.754 -6.053 -4.655 1.00 0.30 H new ATOM 0 HD2 LYS A 54 -4.938 -7.303 -6.599 1.00 0.78 H new ATOM 0 HD3 LYS A 54 -3.742 -6.088 -6.193 1.00 0.78 H new ATOM 0 HE2 LYS A 54 -2.285 -7.702 -5.153 1.00 1.14 H new ATOM 0 HE3 LYS A 54 -3.554 -8.906 -5.046 1.00 1.14 H new ATOM 0 HZ1 LYS A 54 -2.053 -9.378 -6.888 1.00 1.73 H new ATOM 0 HZ2 LYS A 54 -3.606 -9.029 -7.479 1.00 1.73 H new ATOM 0 HZ3 LYS A 54 -2.376 -7.863 -7.583 1.00 1.73 H new ATOM 844 N ALA A 55 -4.733 -7.662 -0.850 1.00 0.22 N ATOM 845 CA ALA A 55 -5.378 -8.836 -0.195 1.00 0.23 C ATOM 846 C ALA A 55 -6.472 -8.375 0.776 1.00 0.20 C ATOM 847 O ALA A 55 -7.472 -9.042 0.955 1.00 0.19 O ATOM 848 CB ALA A 55 -4.320 -9.632 0.572 1.00 0.30 C ATOM 0 H ALA A 55 -3.737 -7.554 -0.657 1.00 0.22 H new ATOM 0 HA ALA A 55 -5.832 -9.463 -0.963 1.00 0.23 H new ATOM 0 HB1 ALA A 55 -4.788 -10.491 1.052 1.00 0.30 H new ATOM 0 HB2 ALA A 55 -3.552 -9.977 -0.120 1.00 0.30 H new ATOM 0 HB3 ALA A 55 -3.865 -8.995 1.331 1.00 0.30 H new ATOM 854 N LEU A 56 -6.294 -7.248 1.411 1.00 0.20 N ATOM 855 CA LEU A 56 -7.334 -6.771 2.370 1.00 0.21 C ATOM 856 C LEU A 56 -8.575 -6.374 1.577 1.00 0.18 C ATOM 857 O LEU A 56 -9.691 -6.651 1.970 1.00 0.19 O ATOM 858 CB LEU A 56 -6.814 -5.556 3.149 1.00 0.26 C ATOM 859 CG LEU A 56 -7.802 -5.186 4.276 1.00 0.30 C ATOM 860 CD1 LEU A 56 -7.623 -6.126 5.480 1.00 0.34 C ATOM 861 CD2 LEU A 56 -7.561 -3.735 4.719 1.00 0.46 C ATOM 0 H LEU A 56 -5.481 -6.641 1.309 1.00 0.20 H new ATOM 0 HA LEU A 56 -7.574 -7.564 3.078 1.00 0.21 H new ATOM 0 HB2 LEU A 56 -5.834 -5.778 3.572 1.00 0.26 H new ATOM 0 HB3 LEU A 56 -6.686 -4.709 2.475 1.00 0.26 H new ATOM 0 HG LEU A 56 -8.818 -5.290 3.896 1.00 0.30 H new ATOM 0 HD11 LEU A 56 -8.328 -5.850 6.265 1.00 0.34 H new ATOM 0 HD12 LEU A 56 -7.809 -7.154 5.170 1.00 0.34 H new ATOM 0 HD13 LEU A 56 -6.605 -6.041 5.860 1.00 0.34 H new ATOM 0 HD21 LEU A 56 -8.260 -3.477 5.515 1.00 0.46 H new ATOM 0 HD22 LEU A 56 -6.540 -3.631 5.085 1.00 0.46 H new ATOM 0 HD23 LEU A 56 -7.712 -3.066 3.872 1.00 0.46 H new ATOM 873 N ILE A 57 -8.386 -5.744 0.452 1.00 0.16 N ATOM 874 CA ILE A 57 -9.552 -5.351 -0.377 1.00 0.17 C ATOM 875 C ILE A 57 -10.300 -6.623 -0.752 1.00 0.17 C ATOM 876 O ILE A 57 -11.513 -6.668 -0.763 1.00 0.20 O ATOM 877 CB ILE A 57 -9.078 -4.660 -1.659 1.00 0.18 C ATOM 878 CG1 ILE A 57 -8.266 -3.396 -1.324 1.00 0.19 C ATOM 879 CG2 ILE A 57 -10.288 -4.277 -2.507 1.00 0.23 C ATOM 880 CD1 ILE A 57 -9.058 -2.466 -0.396 1.00 0.21 C ATOM 0 H ILE A 57 -7.475 -5.486 0.073 1.00 0.16 H new ATOM 0 HA ILE A 57 -10.191 -4.664 0.178 1.00 0.17 H new ATOM 0 HB ILE A 57 -8.440 -5.349 -2.213 1.00 0.18 H new ATOM 0 HG12 ILE A 57 -7.327 -3.678 -0.848 1.00 0.19 H new ATOM 0 HG13 ILE A 57 -8.011 -2.868 -2.243 1.00 0.19 H new ATOM 0 HG21 ILE A 57 -9.952 -3.785 -3.420 1.00 0.23 H new ATOM 0 HG22 ILE A 57 -10.851 -5.174 -2.765 1.00 0.23 H new ATOM 0 HG23 ILE A 57 -10.927 -3.598 -1.943 1.00 0.23 H new ATOM 0 HD11 ILE A 57 -8.463 -1.580 -0.174 1.00 0.21 H new ATOM 0 HD12 ILE A 57 -9.985 -2.167 -0.885 1.00 0.21 H new ATOM 0 HD13 ILE A 57 -9.290 -2.989 0.532 1.00 0.21 H new ATOM 892 N ASP A 58 -9.573 -7.662 -1.062 1.00 0.16 N ATOM 893 CA ASP A 58 -10.238 -8.938 -1.437 1.00 0.19 C ATOM 894 C ASP A 58 -11.102 -9.412 -0.270 1.00 0.19 C ATOM 895 O ASP A 58 -12.206 -9.887 -0.454 1.00 0.22 O ATOM 896 CB ASP A 58 -9.175 -9.993 -1.756 1.00 0.21 C ATOM 897 CG ASP A 58 -8.472 -9.629 -3.066 1.00 0.50 C ATOM 898 OD1 ASP A 58 -9.042 -8.864 -3.828 1.00 1.11 O ATOM 899 OD2 ASP A 58 -7.378 -10.123 -3.286 1.00 1.17 O ATOM 0 H ASP A 58 -8.553 -7.681 -1.071 1.00 0.16 H new ATOM 0 HA ASP A 58 -10.864 -8.784 -2.316 1.00 0.19 H new ATOM 0 HB2 ASP A 58 -8.449 -10.050 -0.945 1.00 0.21 H new ATOM 0 HB3 ASP A 58 -9.637 -10.977 -1.840 1.00 0.21 H new ATOM 904 N GLU A 59 -10.617 -9.273 0.934 1.00 0.18 N ATOM 905 CA GLU A 59 -11.418 -9.697 2.111 1.00 0.21 C ATOM 906 C GLU A 59 -12.587 -8.731 2.281 1.00 0.24 C ATOM 907 O GLU A 59 -13.692 -9.123 2.600 1.00 0.30 O ATOM 908 CB GLU A 59 -10.542 -9.667 3.367 1.00 0.23 C ATOM 909 CG GLU A 59 -9.496 -10.784 3.296 1.00 0.25 C ATOM 910 CD GLU A 59 -10.187 -12.147 3.381 1.00 0.38 C ATOM 911 OE1 GLU A 59 -10.842 -12.395 4.380 1.00 1.04 O ATOM 912 OE2 GLU A 59 -10.048 -12.918 2.447 1.00 0.98 O ATOM 0 H GLU A 59 -9.700 -8.883 1.151 1.00 0.18 H new ATOM 0 HA GLU A 59 -11.791 -10.710 1.961 1.00 0.21 H new ATOM 0 HB2 GLU A 59 -10.049 -8.699 3.454 1.00 0.23 H new ATOM 0 HB3 GLU A 59 -11.160 -9.791 4.256 1.00 0.23 H new ATOM 0 HG2 GLU A 59 -8.933 -10.709 2.366 1.00 0.25 H new ATOM 0 HG3 GLU A 59 -8.781 -10.677 4.111 1.00 0.25 H new ATOM 919 N ILE A 60 -12.345 -7.464 2.077 1.00 0.23 N ATOM 920 CA ILE A 60 -13.434 -6.465 2.236 1.00 0.27 C ATOM 921 C ILE A 60 -14.453 -6.624 1.105 1.00 0.28 C ATOM 922 O ILE A 60 -15.647 -6.602 1.330 1.00 0.33 O ATOM 923 CB ILE A 60 -12.844 -5.054 2.198 1.00 0.28 C ATOM 924 CG1 ILE A 60 -11.920 -4.856 3.403 1.00 0.29 C ATOM 925 CG2 ILE A 60 -13.979 -4.029 2.251 1.00 0.33 C ATOM 926 CD1 ILE A 60 -11.134 -3.553 3.237 1.00 0.27 C ATOM 0 H ILE A 60 -11.439 -7.080 1.807 1.00 0.23 H new ATOM 0 HA ILE A 60 -13.931 -6.626 3.193 1.00 0.27 H new ATOM 0 HB ILE A 60 -12.275 -4.920 1.278 1.00 0.28 H new ATOM 0 HG12 ILE A 60 -12.505 -4.825 4.322 1.00 0.29 H new ATOM 0 HG13 ILE A 60 -11.234 -5.698 3.490 1.00 0.29 H new ATOM 0 HG21 ILE A 60 -13.562 -3.022 2.224 1.00 0.33 H new ATOM 0 HG22 ILE A 60 -14.638 -4.172 1.395 1.00 0.33 H new ATOM 0 HG23 ILE A 60 -14.547 -4.162 3.172 1.00 0.33 H new ATOM 0 HD11 ILE A 60 -10.477 -3.413 4.095 1.00 0.27 H new ATOM 0 HD12 ILE A 60 -10.537 -3.602 2.326 1.00 0.27 H new ATOM 0 HD13 ILE A 60 -11.828 -2.715 3.171 1.00 0.27 H new ATOM 938 N LEU A 61 -13.997 -6.789 -0.107 1.00 0.25 N ATOM 939 CA LEU A 61 -14.951 -6.955 -1.241 1.00 0.30 C ATOM 940 C LEU A 61 -15.655 -8.309 -1.117 1.00 0.33 C ATOM 941 O LEU A 61 -16.836 -8.428 -1.370 1.00 0.46 O ATOM 942 CB LEU A 61 -14.202 -6.882 -2.583 1.00 0.29 C ATOM 943 CG LEU A 61 -13.698 -5.454 -2.864 1.00 0.32 C ATOM 944 CD1 LEU A 61 -12.978 -5.447 -4.218 1.00 1.15 C ATOM 945 CD2 LEU A 61 -14.874 -4.454 -2.903 1.00 1.27 C ATOM 0 H LEU A 61 -13.009 -6.816 -0.361 1.00 0.25 H new ATOM 0 HA LEU A 61 -15.688 -6.153 -1.207 1.00 0.30 H new ATOM 0 HB2 LEU A 61 -13.358 -7.572 -2.569 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -14.863 -7.202 -3.389 1.00 0.29 H new ATOM 0 HG LEU A 61 -13.018 -5.152 -2.067 1.00 0.32 H new ATOM 0 HD11 LEU A 61 -12.615 -4.442 -4.432 1.00 1.15 H new ATOM 0 HD12 LEU A 61 -12.136 -6.138 -4.186 1.00 1.15 H new ATOM 0 HD13 LEU A 61 -13.671 -5.756 -5.000 1.00 1.15 H new ATOM 0 HD21 LEU A 61 -14.493 -3.452 -3.103 1.00 1.27 H new ATOM 0 HD22 LEU A 61 -15.570 -4.742 -3.691 1.00 1.27 H new ATOM 0 HD23 LEU A 61 -15.390 -4.461 -1.943 1.00 1.27 H new ATOM 957 N ALA A 62 -14.939 -9.328 -0.732 1.00 0.28 N ATOM 958 CA ALA A 62 -15.568 -10.673 -0.594 1.00 0.32 C ATOM 959 C ALA A 62 -16.582 -10.653 0.553 1.00 0.37 C ATOM 960 O ALA A 62 -17.535 -11.407 0.564 1.00 0.48 O ATOM 961 CB ALA A 62 -14.488 -11.714 -0.294 1.00 0.31 C ATOM 0 H ALA A 62 -13.945 -9.289 -0.507 1.00 0.28 H new ATOM 0 HA ALA A 62 -16.076 -10.929 -1.524 1.00 0.32 H new ATOM 0 HB1 ALA A 62 -14.948 -12.697 -0.193 1.00 0.31 H new ATOM 0 HB2 ALA A 62 -13.765 -11.734 -1.110 1.00 0.31 H new ATOM 0 HB3 ALA A 62 -13.980 -11.454 0.635 1.00 0.31 H new