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 31:sc= 0.0191 USER MOD Single : A 24 LYS NZ :NH3+ -160:sc= -3.65! (180deg=-6.24!) USER MOD Single : A 28 ASN : amide:sc= -2.91 X(o=-2.9,f=-2.6!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 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= -0.0035 K(o=-0.0035,f=-0.98) USER MOD Single : A 45 ASN : amide:sc= -0.0252 K(o=-0.025,f=-1.7!) USER MOD Single : A 46 ASN : amide:sc= -0.488 K(o=-0.49,f=-3!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -159:sc= -0.704 (180deg=-1.35) USER MOD ----------------------------------------------------------------- ATOM 273 N SER A 19 5.867 3.666 -3.474 1.00 0.49 N ATOM 274 CA SER A 19 5.080 2.538 -4.050 1.00 0.33 C ATOM 275 C SER A 19 3.956 2.131 -3.095 1.00 0.29 C ATOM 276 O SER A 19 2.835 1.908 -3.508 1.00 0.28 O ATOM 277 CB SER A 19 6.002 1.344 -4.283 1.00 0.41 C ATOM 278 OG SER A 19 6.930 1.660 -5.313 1.00 0.80 O ATOM 0 HA SER A 19 4.642 2.859 -4.995 1.00 0.33 H new ATOM 0 HB2 SER A 19 6.532 1.095 -3.364 1.00 0.41 H new ATOM 0 HB3 SER A 19 5.417 0.467 -4.561 1.00 0.41 H new ATOM 0 HG SER A 19 7.118 2.622 -5.300 1.00 0.80 H new ATOM 284 N LEU A 20 4.231 2.042 -1.820 1.00 0.31 N ATOM 285 CA LEU A 20 3.154 1.659 -0.863 1.00 0.32 C ATOM 286 C LEU A 20 2.154 2.811 -0.761 1.00 0.25 C ATOM 287 O LEU A 20 0.959 2.607 -0.693 1.00 0.23 O ATOM 288 CB LEU A 20 3.763 1.367 0.533 1.00 0.41 C ATOM 289 CG LEU A 20 3.899 -0.145 0.774 1.00 0.45 C ATOM 290 CD1 LEU A 20 5.076 -0.697 -0.031 1.00 0.99 C ATOM 291 CD2 LEU A 20 4.135 -0.396 2.264 1.00 1.09 C ATOM 0 H LEU A 20 5.146 2.216 -1.404 1.00 0.31 H new ATOM 0 HA LEU A 20 2.650 0.760 -1.218 1.00 0.32 H new ATOM 0 HB2 LEU A 20 4.742 1.840 0.612 1.00 0.41 H new ATOM 0 HB3 LEU A 20 3.133 1.806 1.307 1.00 0.41 H new ATOM 0 HG LEU A 20 2.985 -0.647 0.456 1.00 0.45 H new ATOM 0 HD11 LEU A 20 5.166 -1.769 0.145 1.00 0.99 H new ATOM 0 HD12 LEU A 20 4.907 -0.516 -1.093 1.00 0.99 H new ATOM 0 HD13 LEU A 20 5.995 -0.200 0.280 1.00 0.99 H new ATOM 0 HD21 LEU A 20 4.232 -1.467 2.442 1.00 1.09 H new ATOM 0 HD22 LEU A 20 5.049 0.108 2.578 1.00 1.09 H new ATOM 0 HD23 LEU A 20 3.292 -0.008 2.836 1.00 1.09 H new ATOM 303 N ALA A 21 2.633 4.020 -0.743 1.00 0.24 N ATOM 304 CA ALA A 21 1.711 5.173 -0.635 1.00 0.22 C ATOM 305 C ALA A 21 0.752 5.168 -1.824 1.00 0.18 C ATOM 306 O ALA A 21 -0.447 5.261 -1.664 1.00 0.19 O ATOM 307 CB ALA A 21 2.517 6.473 -0.634 1.00 0.27 C ATOM 0 H ALA A 21 3.624 4.257 -0.799 1.00 0.24 H new ATOM 0 HA ALA A 21 1.142 5.099 0.292 1.00 0.22 H new ATOM 0 HB1 ALA A 21 1.838 7.322 -0.554 1.00 0.27 H new ATOM 0 HB2 ALA A 21 3.202 6.476 0.214 1.00 0.27 H new ATOM 0 HB3 ALA A 21 3.086 6.549 -1.561 1.00 0.27 H new ATOM 313 N GLU A 22 1.268 5.050 -3.015 1.00 0.18 N ATOM 314 CA GLU A 22 0.375 5.033 -4.206 1.00 0.19 C ATOM 315 C GLU A 22 -0.572 3.837 -4.105 1.00 0.18 C ATOM 316 O GLU A 22 -1.750 3.938 -4.385 1.00 0.21 O ATOM 317 CB GLU A 22 1.220 4.913 -5.474 1.00 0.24 C ATOM 318 CG GLU A 22 0.311 4.895 -6.704 1.00 0.50 C ATOM 319 CD GLU A 22 1.171 4.889 -7.969 1.00 0.68 C ATOM 320 OE1 GLU A 22 2.369 5.083 -7.847 1.00 1.15 O ATOM 321 OE2 GLU A 22 0.618 4.693 -9.038 1.00 1.27 O ATOM 0 H GLU A 22 2.265 4.965 -3.215 1.00 0.18 H new ATOM 0 HA GLU A 22 -0.204 5.956 -4.246 1.00 0.19 H new ATOM 0 HB2 GLU A 22 1.917 5.749 -5.538 1.00 0.24 H new ATOM 0 HB3 GLU A 22 1.817 4.002 -5.439 1.00 0.24 H new ATOM 0 HG2 GLU A 22 -0.331 4.014 -6.683 1.00 0.50 H new ATOM 0 HG3 GLU A 22 -0.343 5.767 -6.700 1.00 0.50 H new ATOM 328 N ALA A 23 -0.062 2.705 -3.707 1.00 0.18 N ATOM 329 CA ALA A 23 -0.926 1.502 -3.586 1.00 0.19 C ATOM 330 C ALA A 23 -2.034 1.773 -2.569 1.00 0.15 C ATOM 331 O ALA A 23 -3.192 1.492 -2.810 1.00 0.16 O ATOM 332 CB ALA A 23 -0.078 0.318 -3.118 1.00 0.23 C ATOM 0 H ALA A 23 0.917 2.563 -3.460 1.00 0.18 H new ATOM 0 HA ALA A 23 -1.372 1.271 -4.553 1.00 0.19 H new ATOM 0 HB1 ALA A 23 -0.708 -0.567 -3.028 1.00 0.23 H new ATOM 0 HB2 ALA A 23 0.713 0.128 -3.843 1.00 0.23 H new ATOM 0 HB3 ALA A 23 0.365 0.548 -2.149 1.00 0.23 H new ATOM 338 N LYS A 24 -1.691 2.321 -1.434 1.00 0.15 N ATOM 339 CA LYS A 24 -2.730 2.610 -0.409 1.00 0.18 C ATOM 340 C LYS A 24 -3.623 3.747 -0.917 1.00 0.19 C ATOM 341 O LYS A 24 -4.827 3.724 -0.750 1.00 0.26 O ATOM 342 CB LYS A 24 -2.061 3.017 0.909 1.00 0.22 C ATOM 343 CG LYS A 24 -1.271 1.829 1.477 1.00 0.21 C ATOM 344 CD LYS A 24 -0.603 2.238 2.792 1.00 0.27 C ATOM 345 CE LYS A 24 0.388 1.149 3.231 1.00 0.53 C ATOM 346 NZ LYS A 24 -0.080 -0.184 2.754 1.00 1.23 N ATOM 0 H LYS A 24 -0.739 2.580 -1.175 1.00 0.15 H new ATOM 0 HA LYS A 24 -3.334 1.720 -0.233 1.00 0.18 H new ATOM 0 HB2 LYS A 24 -1.395 3.863 0.743 1.00 0.22 H new ATOM 0 HB3 LYS A 24 -2.815 3.341 1.626 1.00 0.22 H new ATOM 0 HG2 LYS A 24 -1.937 0.983 1.644 1.00 0.21 H new ATOM 0 HG3 LYS A 24 -0.517 1.505 0.760 1.00 0.21 H new ATOM 0 HD2 LYS A 24 -0.083 3.187 2.667 1.00 0.27 H new ATOM 0 HD3 LYS A 24 -1.358 2.388 3.563 1.00 0.27 H new ATOM 0 HE2 LYS A 24 1.378 1.362 2.828 1.00 0.53 H new ATOM 0 HE3 LYS A 24 0.480 1.145 4.317 1.00 0.53 H new ATOM 0 HZ1 LYS A 24 0.375 -0.933 3.314 1.00 1.23 H new ATOM 0 HZ2 LYS A 24 -1.112 -0.249 2.863 1.00 1.23 H new ATOM 0 HZ3 LYS A 24 0.170 -0.301 1.751 1.00 1.23 H new ATOM 360 N VAL A 25 -3.042 4.737 -1.544 1.00 0.19 N ATOM 361 CA VAL A 25 -3.857 5.869 -2.073 1.00 0.23 C ATOM 362 C VAL A 25 -4.805 5.342 -3.156 1.00 0.24 C ATOM 363 O VAL A 25 -5.990 5.610 -3.139 1.00 0.27 O ATOM 364 CB VAL A 25 -2.927 6.938 -2.663 1.00 0.27 C ATOM 365 CG1 VAL A 25 -3.744 7.986 -3.430 1.00 0.34 C ATOM 366 CG2 VAL A 25 -2.150 7.625 -1.530 1.00 0.29 C ATOM 0 H VAL A 25 -2.039 4.810 -1.712 1.00 0.19 H new ATOM 0 HA VAL A 25 -4.441 6.313 -1.267 1.00 0.23 H new ATOM 0 HB VAL A 25 -2.229 6.459 -3.350 1.00 0.27 H new ATOM 0 HG11 VAL A 25 -3.073 8.739 -3.844 1.00 0.34 H new ATOM 0 HG12 VAL A 25 -4.289 7.501 -4.240 1.00 0.34 H new ATOM 0 HG13 VAL A 25 -4.451 8.464 -2.752 1.00 0.34 H new ATOM 0 HG21 VAL A 25 -1.490 8.384 -1.950 1.00 0.29 H new ATOM 0 HG22 VAL A 25 -2.851 8.095 -0.841 1.00 0.29 H new ATOM 0 HG23 VAL A 25 -1.557 6.884 -0.994 1.00 0.29 H new ATOM 376 N LEU A 26 -4.293 4.591 -4.098 1.00 0.22 N ATOM 377 CA LEU A 26 -5.172 4.048 -5.173 1.00 0.25 C ATOM 378 C LEU A 26 -6.202 3.107 -4.549 1.00 0.23 C ATOM 379 O LEU A 26 -7.367 3.127 -4.895 1.00 0.28 O ATOM 380 CB LEU A 26 -4.332 3.268 -6.191 1.00 0.26 C ATOM 381 CG LEU A 26 -3.442 4.218 -7.007 1.00 0.31 C ATOM 382 CD1 LEU A 26 -2.572 3.383 -7.953 1.00 0.73 C ATOM 383 CD2 LEU A 26 -4.307 5.198 -7.827 1.00 0.78 C ATOM 0 H LEU A 26 -3.309 4.332 -4.168 1.00 0.22 H new ATOM 0 HA LEU A 26 -5.675 4.873 -5.678 1.00 0.25 H new ATOM 0 HB2 LEU A 26 -3.712 2.537 -5.673 1.00 0.26 H new ATOM 0 HB3 LEU A 26 -4.988 2.712 -6.861 1.00 0.26 H new ATOM 0 HG LEU A 26 -2.814 4.797 -6.330 1.00 0.31 H new ATOM 0 HD11 LEU A 26 -1.934 4.044 -8.540 1.00 0.73 H new ATOM 0 HD12 LEU A 26 -1.951 2.702 -7.371 1.00 0.73 H new ATOM 0 HD13 LEU A 26 -3.211 2.808 -8.623 1.00 0.73 H new ATOM 0 HD21 LEU A 26 -3.660 5.863 -8.399 1.00 0.78 H new ATOM 0 HD22 LEU A 26 -4.945 4.637 -8.510 1.00 0.78 H new ATOM 0 HD23 LEU A 26 -4.928 5.787 -7.152 1.00 0.78 H new ATOM 395 N ALA A 27 -5.785 2.292 -3.620 1.00 0.18 N ATOM 396 CA ALA A 27 -6.743 1.363 -2.964 1.00 0.18 C ATOM 397 C ALA A 27 -7.739 2.190 -2.155 1.00 0.16 C ATOM 398 O ALA A 27 -8.920 1.907 -2.117 1.00 0.19 O ATOM 399 CB ALA A 27 -5.985 0.411 -2.035 1.00 0.20 C ATOM 0 H ALA A 27 -4.823 2.230 -3.288 1.00 0.18 H new ATOM 0 HA ALA A 27 -7.269 0.774 -3.716 1.00 0.18 H new ATOM 0 HB1 ALA A 27 -6.690 -0.268 -1.556 1.00 0.20 H new ATOM 0 HB2 ALA A 27 -5.263 -0.165 -2.614 1.00 0.20 H new ATOM 0 HB3 ALA A 27 -5.461 0.987 -1.272 1.00 0.20 H new ATOM 405 N ASN A 28 -7.261 3.215 -1.507 1.00 0.15 N ATOM 406 CA ASN A 28 -8.157 4.081 -0.693 1.00 0.14 C ATOM 407 C ASN A 28 -9.232 4.688 -1.600 1.00 0.15 C ATOM 408 O ASN A 28 -10.387 4.787 -1.234 1.00 0.18 O ATOM 409 CB ASN A 28 -7.321 5.198 -0.065 1.00 0.15 C ATOM 410 CG ASN A 28 -8.213 6.091 0.794 1.00 0.17 C ATOM 411 OD1 ASN A 28 -8.746 7.075 0.321 1.00 0.22 O ATOM 412 ND2 ASN A 28 -8.393 5.788 2.050 1.00 0.22 N ATOM 0 H ASN A 28 -6.279 3.492 -1.507 1.00 0.15 H new ATOM 0 HA ASN A 28 -8.637 3.495 0.091 1.00 0.14 H new ATOM 0 HB2 ASN A 28 -6.525 4.770 0.544 1.00 0.15 H new ATOM 0 HB3 ASN A 28 -6.843 5.789 -0.846 1.00 0.15 H new ATOM 0 HD21 ASN A 28 -8.982 6.378 2.637 1.00 0.22 H new ATOM 0 HD22 ASN A 28 -7.944 4.961 2.445 1.00 0.22 H new ATOM 419 N ARG A 29 -8.858 5.087 -2.786 1.00 0.18 N ATOM 420 CA ARG A 29 -9.846 5.681 -3.733 1.00 0.22 C ATOM 421 C ARG A 29 -10.956 4.671 -4.034 1.00 0.19 C ATOM 422 O ARG A 29 -12.111 5.025 -4.164 1.00 0.21 O ATOM 423 CB ARG A 29 -9.143 6.063 -5.041 1.00 0.31 C ATOM 424 CG ARG A 29 -8.211 7.267 -4.821 1.00 1.18 C ATOM 425 CD ARG A 29 -9.021 8.575 -4.805 1.00 1.46 C ATOM 426 NE ARG A 29 -8.112 9.739 -5.071 1.00 2.22 N ATOM 427 CZ ARG A 29 -7.049 9.961 -4.347 1.00 2.79 C ATOM 428 NH1 ARG A 29 -6.836 9.282 -3.254 1.00 2.95 N ATOM 429 NH2 ARG A 29 -6.221 10.911 -4.691 1.00 3.73 N ATOM 0 H ARG A 29 -7.904 5.027 -3.142 1.00 0.18 H new ATOM 0 HA ARG A 29 -10.281 6.570 -3.277 1.00 0.22 H new ATOM 0 HB2 ARG A 29 -8.569 5.215 -5.413 1.00 0.31 H new ATOM 0 HB3 ARG A 29 -9.885 6.304 -5.802 1.00 0.31 H new ATOM 0 HG2 ARG A 29 -7.674 7.152 -3.879 1.00 1.18 H new ATOM 0 HG3 ARG A 29 -7.462 7.305 -5.612 1.00 1.18 H new ATOM 0 HD2 ARG A 29 -9.807 8.536 -5.559 1.00 1.46 H new ATOM 0 HD3 ARG A 29 -9.511 8.698 -3.839 1.00 1.46 H new ATOM 0 HE ARG A 29 -8.331 10.374 -5.839 1.00 2.22 H new ATOM 0 HH11 ARG A 29 -7.503 8.570 -2.958 1.00 2.95 H new ATOM 0 HH12 ARG A 29 -6.002 9.463 -2.695 1.00 2.95 H new ATOM 0 HH21 ARG A 29 -6.407 11.474 -5.521 1.00 3.73 H new ATOM 0 HH22 ARG A 29 -5.388 11.090 -4.130 1.00 3.73 H new ATOM 443 N GLU A 30 -10.613 3.419 -4.172 1.00 0.21 N ATOM 444 CA GLU A 30 -11.648 2.396 -4.493 1.00 0.28 C ATOM 445 C GLU A 30 -12.711 2.361 -3.393 1.00 0.27 C ATOM 446 O GLU A 30 -13.892 2.282 -3.667 1.00 0.33 O ATOM 447 CB GLU A 30 -10.977 1.025 -4.604 1.00 0.37 C ATOM 448 CG GLU A 30 -12.028 -0.029 -4.944 1.00 0.60 C ATOM 449 CD GLU A 30 -11.333 -1.346 -5.295 1.00 0.64 C ATOM 450 OE1 GLU A 30 -10.114 -1.379 -5.260 1.00 1.39 O ATOM 451 OE2 GLU A 30 -12.032 -2.298 -5.600 1.00 1.33 O ATOM 0 H GLU A 30 -9.663 3.061 -4.077 1.00 0.21 H new ATOM 0 HA GLU A 30 -12.128 2.651 -5.438 1.00 0.28 H new ATOM 0 HB2 GLU A 30 -10.206 1.047 -5.374 1.00 0.37 H new ATOM 0 HB3 GLU A 30 -10.483 0.773 -3.666 1.00 0.37 H new ATOM 0 HG2 GLU A 30 -12.700 -0.174 -4.098 1.00 0.60 H new ATOM 0 HG3 GLU A 30 -12.638 0.307 -5.782 1.00 0.60 H new ATOM 458 N LEU A 31 -12.315 2.437 -2.153 1.00 0.23 N ATOM 459 CA LEU A 31 -13.329 2.426 -1.056 1.00 0.28 C ATOM 460 C LEU A 31 -14.173 3.684 -1.195 1.00 0.32 C ATOM 461 O LEU A 31 -15.386 3.662 -1.119 1.00 0.43 O ATOM 462 CB LEU A 31 -12.622 2.456 0.299 1.00 0.26 C ATOM 463 CG LEU A 31 -11.516 1.408 0.309 1.00 0.25 C ATOM 464 CD1 LEU A 31 -10.857 1.379 1.691 1.00 0.27 C ATOM 465 CD2 LEU A 31 -12.106 0.030 -0.017 1.00 0.33 C ATOM 0 H LEU A 31 -11.343 2.506 -1.851 1.00 0.23 H new ATOM 0 HA LEU A 31 -13.945 1.529 -1.120 1.00 0.28 H new ATOM 0 HB2 LEU A 31 -12.204 3.446 0.483 1.00 0.26 H new ATOM 0 HB3 LEU A 31 -13.335 2.258 1.099 1.00 0.26 H new ATOM 0 HG LEU A 31 -10.768 1.660 -0.443 1.00 0.25 H new ATOM 0 HD11 LEU A 31 -10.065 0.630 1.701 1.00 0.27 H new ATOM 0 HD12 LEU A 31 -10.433 2.358 1.912 1.00 0.27 H new ATOM 0 HD13 LEU A 31 -11.603 1.128 2.445 1.00 0.27 H new ATOM 0 HD21 LEU A 31 -11.312 -0.717 -0.009 1.00 0.33 H new ATOM 0 HD22 LEU A 31 -12.857 -0.230 0.729 1.00 0.33 H new ATOM 0 HD23 LEU A 31 -12.569 0.057 -1.003 1.00 0.33 H new ATOM 477 N ASP A 32 -13.514 4.783 -1.411 1.00 0.28 N ATOM 478 CA ASP A 32 -14.218 6.075 -1.578 1.00 0.35 C ATOM 479 C ASP A 32 -15.159 5.969 -2.776 1.00 0.42 C ATOM 480 O ASP A 32 -16.268 6.463 -2.759 1.00 0.54 O ATOM 481 CB ASP A 32 -13.174 7.163 -1.822 1.00 0.38 C ATOM 482 CG ASP A 32 -13.864 8.518 -1.998 1.00 0.54 C ATOM 483 OD1 ASP A 32 -15.047 8.528 -2.292 1.00 1.12 O ATOM 484 OD2 ASP A 32 -13.195 9.525 -1.832 1.00 1.14 O ATOM 0 H ASP A 32 -12.498 4.839 -1.480 1.00 0.28 H new ATOM 0 HA ASP A 32 -14.798 6.321 -0.689 1.00 0.35 H new ATOM 0 HB2 ASP A 32 -12.478 7.206 -0.984 1.00 0.38 H new ATOM 0 HB3 ASP A 32 -12.589 6.925 -2.710 1.00 0.38 H new ATOM 489 N LYS A 33 -14.715 5.324 -3.819 1.00 0.38 N ATOM 490 CA LYS A 33 -15.568 5.177 -5.030 1.00 0.46 C ATOM 491 C LYS A 33 -16.854 4.432 -4.658 1.00 0.42 C ATOM 492 O LYS A 33 -17.944 4.876 -4.961 1.00 0.46 O ATOM 493 CB LYS A 33 -14.785 4.382 -6.077 1.00 0.58 C ATOM 494 CG LYS A 33 -15.642 4.159 -7.323 1.00 0.74 C ATOM 495 CD LYS A 33 -14.794 3.487 -8.409 1.00 1.34 C ATOM 496 CE LYS A 33 -15.706 2.848 -9.456 1.00 1.16 C ATOM 497 NZ LYS A 33 -14.919 2.555 -10.688 1.00 1.78 N ATOM 0 H LYS A 33 -13.794 4.891 -3.884 1.00 0.38 H new ATOM 0 HA LYS A 33 -15.833 6.155 -5.431 1.00 0.46 H new ATOM 0 HB2 LYS A 33 -13.874 4.918 -6.345 1.00 0.58 H new ATOM 0 HB3 LYS A 33 -14.479 3.422 -5.661 1.00 0.58 H new ATOM 0 HG2 LYS A 33 -16.502 3.535 -7.080 1.00 0.74 H new ATOM 0 HG3 LYS A 33 -16.031 5.111 -7.686 1.00 0.74 H new ATOM 0 HD2 LYS A 33 -14.142 4.222 -8.881 1.00 1.34 H new ATOM 0 HD3 LYS A 33 -14.150 2.729 -7.963 1.00 1.34 H new ATOM 0 HE2 LYS A 33 -16.141 1.929 -9.063 1.00 1.16 H new ATOM 0 HE3 LYS A 33 -16.533 3.518 -9.691 1.00 1.16 H new ATOM 0 HZ1 LYS A 33 -15.539 2.120 -11.401 1.00 1.78 H new ATOM 0 HZ2 LYS A 33 -14.524 3.440 -11.066 1.00 1.78 H new ATOM 0 HZ3 LYS A 33 -14.144 1.901 -10.458 1.00 1.78 H new ATOM 511 N TYR A 34 -16.742 3.317 -3.990 1.00 0.36 N ATOM 512 CA TYR A 34 -17.967 2.567 -3.586 1.00 0.37 C ATOM 513 C TYR A 34 -18.711 3.344 -2.497 1.00 0.33 C ATOM 514 O TYR A 34 -19.920 3.281 -2.392 1.00 0.55 O ATOM 515 CB TYR A 34 -17.585 1.182 -3.056 1.00 0.40 C ATOM 516 CG TYR A 34 -17.102 0.317 -4.199 1.00 0.59 C ATOM 517 CD1 TYR A 34 -17.993 -0.053 -5.216 1.00 1.10 C ATOM 518 CD2 TYR A 34 -15.771 -0.119 -4.245 1.00 1.03 C ATOM 519 CE1 TYR A 34 -17.553 -0.853 -6.277 1.00 1.25 C ATOM 520 CE2 TYR A 34 -15.333 -0.921 -5.306 1.00 1.16 C ATOM 521 CZ TYR A 34 -16.223 -1.287 -6.322 1.00 0.99 C ATOM 522 OH TYR A 34 -15.790 -2.076 -7.367 1.00 1.20 O ATOM 0 H TYR A 34 -15.859 2.893 -3.707 1.00 0.36 H new ATOM 0 HA TYR A 34 -18.613 2.450 -4.456 1.00 0.37 H new ATOM 0 HB2 TYR A 34 -16.805 1.273 -2.301 1.00 0.40 H new ATOM 0 HB3 TYR A 34 -18.444 0.717 -2.572 1.00 0.40 H new ATOM 0 HD1 TYR A 34 -19.020 0.280 -5.181 1.00 1.10 H new ATOM 0 HD2 TYR A 34 -15.083 0.164 -3.462 1.00 1.03 H new ATOM 0 HE1 TYR A 34 -18.240 -1.135 -7.061 1.00 1.25 H new ATOM 0 HE2 TYR A 34 -14.307 -1.257 -5.340 1.00 1.16 H new ATOM 0 HH TYR A 34 -14.841 -2.288 -7.246 1.00 1.20 H new ATOM 532 N GLY A 35 -17.996 4.073 -1.681 1.00 0.24 N ATOM 533 CA GLY A 35 -18.659 4.850 -0.589 1.00 0.31 C ATOM 534 C GLY A 35 -18.731 3.993 0.676 1.00 0.31 C ATOM 535 O GLY A 35 -19.638 4.124 1.475 1.00 0.36 O ATOM 0 H GLY A 35 -16.981 4.165 -1.722 1.00 0.24 H new ATOM 0 HA2 GLY A 35 -18.102 5.765 -0.390 1.00 0.31 H new ATOM 0 HA3 GLY A 35 -19.661 5.148 -0.897 1.00 0.31 H new ATOM 539 N VAL A 36 -17.783 3.114 0.867 1.00 0.33 N ATOM 540 CA VAL A 36 -17.800 2.251 2.083 1.00 0.38 C ATOM 541 C VAL A 36 -17.578 3.125 3.324 1.00 0.42 C ATOM 542 O VAL A 36 -17.226 4.284 3.222 1.00 0.45 O ATOM 543 CB VAL A 36 -16.696 1.185 1.983 1.00 0.41 C ATOM 544 CG1 VAL A 36 -17.039 -0.003 2.889 1.00 0.71 C ATOM 545 CG2 VAL A 36 -16.586 0.699 0.534 1.00 0.66 C ATOM 0 H VAL A 36 -16.999 2.957 0.234 1.00 0.33 H new ATOM 0 HA VAL A 36 -18.764 1.749 2.162 1.00 0.38 H new ATOM 0 HB VAL A 36 -15.748 1.620 2.299 1.00 0.41 H new ATOM 0 HG11 VAL A 36 -16.254 -0.756 2.815 1.00 0.71 H new ATOM 0 HG12 VAL A 36 -17.119 0.338 3.921 1.00 0.71 H new ATOM 0 HG13 VAL A 36 -17.989 -0.437 2.576 1.00 0.71 H new ATOM 0 HG21 VAL A 36 -15.804 -0.057 0.462 1.00 0.66 H new ATOM 0 HG22 VAL A 36 -17.537 0.268 0.222 1.00 0.66 H new ATOM 0 HG23 VAL A 36 -16.339 1.540 -0.114 1.00 0.66 H new ATOM 555 N SER A 37 -17.793 2.584 4.492 1.00 0.55 N ATOM 556 CA SER A 37 -17.608 3.389 5.733 1.00 0.64 C ATOM 557 C SER A 37 -16.172 3.921 5.795 1.00 0.50 C ATOM 558 O SER A 37 -15.228 3.241 5.444 1.00 0.93 O ATOM 559 CB SER A 37 -17.885 2.512 6.956 1.00 0.96 C ATOM 560 OG SER A 37 -17.724 3.286 8.137 1.00 1.56 O ATOM 0 H SER A 37 -18.089 1.619 4.641 1.00 0.55 H new ATOM 0 HA SER A 37 -18.302 4.230 5.725 1.00 0.64 H new ATOM 0 HB2 SER A 37 -18.897 2.109 6.907 1.00 0.96 H new ATOM 0 HB3 SER A 37 -17.203 1.661 6.969 1.00 0.96 H new ATOM 0 HG SER A 37 -17.903 2.727 8.922 1.00 1.56 H new ATOM 566 N ASP A 38 -16.009 5.143 6.227 1.00 0.43 N ATOM 567 CA ASP A 38 -14.647 5.747 6.305 1.00 0.37 C ATOM 568 C ASP A 38 -13.754 4.917 7.232 1.00 0.54 C ATOM 569 O ASP A 38 -12.546 5.041 7.221 1.00 1.41 O ATOM 570 CB ASP A 38 -14.758 7.175 6.847 1.00 0.53 C ATOM 571 CG ASP A 38 -13.415 7.891 6.690 1.00 1.52 C ATOM 572 OD1 ASP A 38 -12.447 7.231 6.348 1.00 2.16 O ATOM 573 OD2 ASP A 38 -13.378 9.092 6.905 1.00 2.35 O ATOM 0 H ASP A 38 -16.767 5.753 6.532 1.00 0.43 H new ATOM 0 HA ASP A 38 -14.205 5.763 5.309 1.00 0.37 H new ATOM 0 HB2 ASP A 38 -15.536 7.719 6.311 1.00 0.53 H new ATOM 0 HB3 ASP A 38 -15.050 7.154 7.897 1.00 0.53 H new ATOM 578 N TYR A 39 -14.338 4.076 8.036 1.00 0.42 N ATOM 579 CA TYR A 39 -13.523 3.246 8.969 1.00 0.33 C ATOM 580 C TYR A 39 -12.547 2.369 8.173 1.00 0.25 C ATOM 581 O TYR A 39 -11.382 2.266 8.505 1.00 0.26 O ATOM 582 CB TYR A 39 -14.456 2.349 9.786 1.00 0.44 C ATOM 583 CG TYR A 39 -13.630 1.410 10.628 1.00 0.57 C ATOM 584 CD1 TYR A 39 -13.222 0.184 10.095 1.00 1.19 C ATOM 585 CD2 TYR A 39 -13.259 1.769 11.929 1.00 1.35 C ATOM 586 CE1 TYR A 39 -12.444 -0.688 10.860 1.00 1.30 C ATOM 587 CE2 TYR A 39 -12.478 0.897 12.696 1.00 1.51 C ATOM 588 CZ TYR A 39 -12.071 -0.333 12.162 1.00 1.02 C ATOM 589 OH TYR A 39 -11.300 -1.192 12.917 1.00 1.27 O ATOM 0 H TYR A 39 -15.345 3.926 8.089 1.00 0.42 H new ATOM 0 HA TYR A 39 -12.957 3.900 9.633 1.00 0.33 H new ATOM 0 HB2 TYR A 39 -15.099 2.957 10.422 1.00 0.44 H new ATOM 0 HB3 TYR A 39 -15.109 1.782 9.122 1.00 0.44 H new ATOM 0 HD1 TYR A 39 -13.509 -0.089 9.090 1.00 1.19 H new ATOM 0 HD2 TYR A 39 -13.575 2.717 12.340 1.00 1.35 H new ATOM 0 HE1 TYR A 39 -12.130 -1.636 10.447 1.00 1.30 H new ATOM 0 HE2 TYR A 39 -12.189 1.172 13.700 1.00 1.51 H new ATOM 0 HH TYR A 39 -11.130 -0.793 13.796 1.00 1.27 H new ATOM 599 N TYR A 40 -13.012 1.727 7.141 1.00 0.25 N ATOM 600 CA TYR A 40 -12.114 0.848 6.337 1.00 0.23 C ATOM 601 C TYR A 40 -10.969 1.667 5.730 1.00 0.19 C ATOM 602 O TYR A 40 -9.881 1.165 5.538 1.00 0.19 O ATOM 603 CB TYR A 40 -12.914 0.193 5.209 1.00 0.29 C ATOM 604 CG TYR A 40 -13.979 -0.701 5.796 1.00 0.29 C ATOM 605 CD1 TYR A 40 -13.659 -2.001 6.206 1.00 0.66 C ATOM 606 CD2 TYR A 40 -15.287 -0.226 5.937 1.00 0.80 C ATOM 607 CE1 TYR A 40 -14.649 -2.826 6.754 1.00 0.76 C ATOM 608 CE2 TYR A 40 -16.277 -1.050 6.485 1.00 0.94 C ATOM 609 CZ TYR A 40 -15.958 -2.350 6.894 1.00 0.70 C ATOM 610 OH TYR A 40 -16.932 -3.162 7.435 1.00 0.93 O ATOM 0 H TYR A 40 -13.978 1.771 6.816 1.00 0.25 H new ATOM 0 HA TYR A 40 -11.698 0.082 6.991 1.00 0.23 H new ATOM 0 HB2 TYR A 40 -13.372 0.958 4.583 1.00 0.29 H new ATOM 0 HB3 TYR A 40 -12.250 -0.388 4.568 1.00 0.29 H new ATOM 0 HD1 TYR A 40 -12.649 -2.367 6.100 1.00 0.66 H new ATOM 0 HD2 TYR A 40 -15.533 0.777 5.623 1.00 0.80 H new ATOM 0 HE1 TYR A 40 -14.403 -3.829 7.069 1.00 0.76 H new ATOM 0 HE2 TYR A 40 -17.287 -0.683 6.592 1.00 0.94 H new ATOM 0 HH TYR A 40 -17.784 -2.678 7.462 1.00 0.93 H new ATOM 620 N LYS A 41 -11.197 2.915 5.416 1.00 0.18 N ATOM 621 CA LYS A 41 -10.110 3.734 4.813 1.00 0.17 C ATOM 622 C LYS A 41 -8.962 3.849 5.804 1.00 0.16 C ATOM 623 O LYS A 41 -7.804 3.760 5.447 1.00 0.17 O ATOM 624 CB LYS A 41 -10.641 5.131 4.490 1.00 0.22 C ATOM 625 CG LYS A 41 -11.627 5.045 3.324 1.00 0.79 C ATOM 626 CD LYS A 41 -12.244 6.425 3.061 1.00 1.17 C ATOM 627 CE LYS A 41 -11.188 7.380 2.495 1.00 1.68 C ATOM 628 NZ LYS A 41 -11.866 8.519 1.813 1.00 2.14 N ATOM 0 H LYS A 41 -12.085 3.399 5.551 1.00 0.18 H new ATOM 0 HA LYS A 41 -9.760 3.258 3.897 1.00 0.17 H new ATOM 0 HB2 LYS A 41 -11.132 5.556 5.365 1.00 0.22 H new ATOM 0 HB3 LYS A 41 -9.816 5.795 4.234 1.00 0.22 H new ATOM 0 HG2 LYS A 41 -11.116 4.689 2.430 1.00 0.79 H new ATOM 0 HG3 LYS A 41 -12.411 4.323 3.552 1.00 0.79 H new ATOM 0 HD2 LYS A 41 -13.074 6.332 2.360 1.00 1.17 H new ATOM 0 HD3 LYS A 41 -12.652 6.831 3.987 1.00 1.17 H new ATOM 0 HE2 LYS A 41 -10.549 7.750 3.297 1.00 1.68 H new ATOM 0 HE3 LYS A 41 -10.544 6.852 1.792 1.00 1.68 H new ATOM 0 HZ1 LYS A 41 -11.151 9.169 1.428 1.00 2.14 H new ATOM 0 HZ2 LYS A 41 -12.458 8.157 1.038 1.00 2.14 H new ATOM 0 HZ3 LYS A 41 -12.463 9.027 2.496 1.00 2.14 H new ATOM 642 N ASN A 42 -9.278 4.037 7.047 1.00 0.19 N ATOM 643 CA ASN A 42 -8.213 4.149 8.071 1.00 0.21 C ATOM 644 C ASN A 42 -7.462 2.822 8.156 1.00 0.18 C ATOM 645 O ASN A 42 -6.266 2.780 8.367 1.00 0.19 O ATOM 646 CB ASN A 42 -8.839 4.479 9.428 1.00 0.25 C ATOM 647 CG ASN A 42 -7.737 4.733 10.458 1.00 0.32 C ATOM 648 OD1 ASN A 42 -6.711 5.302 10.140 1.00 1.12 O ATOM 649 ND2 ASN A 42 -7.908 4.334 11.688 1.00 1.16 N ATOM 0 H ASN A 42 -10.231 4.118 7.400 1.00 0.19 H new ATOM 0 HA ASN A 42 -7.519 4.944 7.797 1.00 0.21 H new ATOM 0 HB2 ASN A 42 -9.477 5.358 9.340 1.00 0.25 H new ATOM 0 HB3 ASN A 42 -9.474 3.656 9.756 1.00 0.25 H new ATOM 0 HD21 ASN A 42 -7.181 4.499 12.384 1.00 1.16 H new ATOM 0 HD22 ASN A 42 -8.769 3.857 11.954 1.00 1.16 H new ATOM 656 N LEU A 43 -8.163 1.738 7.999 1.00 0.16 N ATOM 657 CA LEU A 43 -7.508 0.406 8.076 1.00 0.16 C ATOM 658 C LEU A 43 -6.449 0.301 6.972 1.00 0.14 C ATOM 659 O LEU A 43 -5.373 -0.221 7.184 1.00 0.17 O ATOM 660 CB LEU A 43 -8.572 -0.685 7.912 1.00 0.17 C ATOM 661 CG LEU A 43 -7.933 -2.077 7.988 1.00 0.20 C ATOM 662 CD1 LEU A 43 -7.241 -2.272 9.350 1.00 0.63 C ATOM 663 CD2 LEU A 43 -9.030 -3.133 7.818 1.00 0.63 C ATOM 0 H LEU A 43 -9.167 1.717 7.820 1.00 0.16 H new ATOM 0 HA LEU A 43 -7.020 0.279 9.042 1.00 0.16 H new ATOM 0 HB2 LEU A 43 -9.328 -0.583 8.690 1.00 0.17 H new ATOM 0 HB3 LEU A 43 -9.081 -0.564 6.956 1.00 0.17 H new ATOM 0 HG LEU A 43 -7.188 -2.177 7.199 1.00 0.20 H new ATOM 0 HD11 LEU A 43 -6.791 -3.264 9.391 1.00 0.63 H new ATOM 0 HD12 LEU A 43 -6.465 -1.517 9.475 1.00 0.63 H new ATOM 0 HD13 LEU A 43 -7.976 -2.173 10.149 1.00 0.63 H new ATOM 0 HD21 LEU A 43 -8.588 -4.128 7.870 1.00 0.63 H new ATOM 0 HD22 LEU A 43 -9.768 -3.022 8.612 1.00 0.63 H new ATOM 0 HD23 LEU A 43 -9.515 -3.001 6.851 1.00 0.63 H new ATOM 675 N ILE A 44 -6.738 0.801 5.796 1.00 0.13 N ATOM 676 CA ILE A 44 -5.731 0.729 4.696 1.00 0.13 C ATOM 677 C ILE A 44 -4.475 1.479 5.142 1.00 0.14 C ATOM 678 O ILE A 44 -3.365 1.044 4.918 1.00 0.15 O ATOM 679 CB ILE A 44 -6.275 1.404 3.430 1.00 0.16 C ATOM 680 CG1 ILE A 44 -7.634 0.810 3.038 1.00 0.33 C ATOM 681 CG2 ILE A 44 -5.284 1.192 2.283 1.00 0.14 C ATOM 682 CD1 ILE A 44 -7.567 -0.717 3.020 1.00 0.38 C ATOM 0 H ILE A 44 -7.620 1.252 5.553 1.00 0.13 H new ATOM 0 HA ILE A 44 -5.509 -0.316 4.479 1.00 0.13 H new ATOM 0 HB ILE A 44 -6.403 2.468 3.628 1.00 0.16 H new ATOM 0 HG12 ILE A 44 -8.398 1.138 3.743 1.00 0.33 H new ATOM 0 HG13 ILE A 44 -7.928 1.178 2.055 1.00 0.33 H new ATOM 0 HG21 ILE A 44 -5.665 1.669 1.380 1.00 0.14 H new ATOM 0 HG22 ILE A 44 -4.322 1.631 2.547 1.00 0.14 H new ATOM 0 HG23 ILE A 44 -5.158 0.124 2.103 1.00 0.14 H new ATOM 0 HD11 ILE A 44 -8.540 -1.121 2.740 1.00 0.38 H new ATOM 0 HD12 ILE A 44 -6.818 -1.040 2.297 1.00 0.38 H new ATOM 0 HD13 ILE A 44 -7.295 -1.081 4.011 1.00 0.38 H new ATOM 694 N ASN A 45 -4.648 2.604 5.777 1.00 0.15 N ATOM 695 CA ASN A 45 -3.472 3.389 6.246 1.00 0.19 C ATOM 696 C ASN A 45 -2.645 2.545 7.220 1.00 0.20 C ATOM 697 O ASN A 45 -1.432 2.573 7.207 1.00 0.28 O ATOM 698 CB ASN A 45 -3.952 4.662 6.954 1.00 0.22 C ATOM 699 CG ASN A 45 -4.541 5.635 5.930 1.00 0.65 C ATOM 700 OD1 ASN A 45 -4.241 5.558 4.754 1.00 1.46 O ATOM 701 ND2 ASN A 45 -5.369 6.560 6.333 1.00 0.94 N ATOM 0 H ASN A 45 -5.556 3.015 5.992 1.00 0.15 H new ATOM 0 HA ASN A 45 -2.856 3.661 5.389 1.00 0.19 H new ATOM 0 HB2 ASN A 45 -4.702 4.411 7.704 1.00 0.22 H new ATOM 0 HB3 ASN A 45 -3.121 5.132 7.480 1.00 0.22 H new ATOM 0 HD21 ASN A 45 -5.764 7.218 5.662 1.00 0.94 H new ATOM 0 HD22 ASN A 45 -5.621 6.625 7.319 1.00 0.94 H new ATOM 708 N ASN A 46 -3.296 1.807 8.074 1.00 0.17 N ATOM 709 CA ASN A 46 -2.561 0.971 9.067 1.00 0.22 C ATOM 710 C ASN A 46 -1.834 -0.195 8.375 1.00 0.24 C ATOM 711 O ASN A 46 -1.054 -0.892 8.992 1.00 0.27 O ATOM 712 CB ASN A 46 -3.560 0.417 10.086 1.00 0.24 C ATOM 713 CG ASN A 46 -2.808 -0.243 11.242 1.00 0.41 C ATOM 714 OD1 ASN A 46 -1.613 -0.074 11.383 1.00 1.10 O ATOM 715 ND2 ASN A 46 -3.464 -0.995 12.084 1.00 1.22 N ATOM 0 H ASN A 46 -4.313 1.746 8.128 1.00 0.17 H new ATOM 0 HA ASN A 46 -1.816 1.591 9.565 1.00 0.22 H new ATOM 0 HB2 ASN A 46 -4.192 1.221 10.463 1.00 0.24 H new ATOM 0 HB3 ASN A 46 -4.218 -0.308 9.607 1.00 0.24 H new ATOM 0 HD21 ASN A 46 -2.973 -1.440 12.860 1.00 1.22 H new ATOM 0 HD22 ASN A 46 -4.467 -1.137 11.966 1.00 1.22 H new ATOM 722 N ALA A 47 -2.085 -0.427 7.112 1.00 0.24 N ATOM 723 CA ALA A 47 -1.403 -1.567 6.420 1.00 0.30 C ATOM 724 C ALA A 47 0.119 -1.426 6.541 1.00 0.51 C ATOM 725 O ALA A 47 0.672 -0.355 6.382 1.00 1.49 O ATOM 726 CB ALA A 47 -1.794 -1.583 4.940 1.00 0.21 C ATOM 0 H ALA A 47 -2.726 0.116 6.533 1.00 0.24 H new ATOM 0 HA ALA A 47 -1.715 -2.499 6.891 1.00 0.30 H new ATOM 0 HB1 ALA A 47 -1.295 -2.414 4.441 1.00 0.21 H new ATOM 0 HB2 ALA A 47 -2.874 -1.701 4.850 1.00 0.21 H new ATOM 0 HB3 ALA A 47 -1.491 -0.645 4.474 1.00 0.21 H new ATOM 732 N LYS A 48 0.797 -2.511 6.829 1.00 0.60 N ATOM 733 CA LYS A 48 2.286 -2.472 6.974 1.00 0.53 C ATOM 734 C LYS A 48 2.958 -2.953 5.680 1.00 0.42 C ATOM 735 O LYS A 48 4.120 -2.686 5.444 1.00 0.51 O ATOM 736 CB LYS A 48 2.697 -3.401 8.127 1.00 0.68 C ATOM 737 CG LYS A 48 2.216 -2.833 9.473 1.00 1.13 C ATOM 738 CD LYS A 48 3.165 -1.730 9.964 1.00 1.72 C ATOM 739 CE LYS A 48 2.802 -1.351 11.401 1.00 2.29 C ATOM 740 NZ LYS A 48 3.797 -0.370 11.918 1.00 2.97 N ATOM 0 H LYS A 48 0.378 -3.430 6.971 1.00 0.60 H new ATOM 0 HA LYS A 48 2.600 -1.449 7.179 1.00 0.53 H new ATOM 0 HB2 LYS A 48 2.273 -4.393 7.972 1.00 0.68 H new ATOM 0 HB3 LYS A 48 3.781 -3.516 8.140 1.00 0.68 H new ATOM 0 HG2 LYS A 48 1.208 -2.432 9.365 1.00 1.13 H new ATOM 0 HG3 LYS A 48 2.164 -3.632 10.213 1.00 1.13 H new ATOM 0 HD2 LYS A 48 4.198 -2.076 9.917 1.00 1.72 H new ATOM 0 HD3 LYS A 48 3.092 -0.857 9.316 1.00 1.72 H new ATOM 0 HE2 LYS A 48 1.800 -0.922 11.434 1.00 2.29 H new ATOM 0 HE3 LYS A 48 2.789 -2.240 12.032 1.00 2.29 H new ATOM 0 HZ1 LYS A 48 3.553 -0.110 12.895 1.00 2.97 H new ATOM 0 HZ2 LYS A 48 4.746 -0.795 11.900 1.00 2.97 H new ATOM 0 HZ3 LYS A 48 3.788 0.481 11.321 1.00 2.97 H new ATOM 754 N THR A 49 2.245 -3.667 4.841 1.00 0.35 N ATOM 755 CA THR A 49 2.858 -4.169 3.566 1.00 0.42 C ATOM 756 C THR A 49 1.827 -4.132 2.429 1.00 0.62 C ATOM 757 O THR A 49 0.643 -4.287 2.646 1.00 1.59 O ATOM 758 CB THR A 49 3.350 -5.604 3.776 1.00 0.45 C ATOM 759 OG1 THR A 49 3.896 -6.100 2.561 1.00 0.57 O ATOM 760 CG2 THR A 49 2.187 -6.490 4.222 1.00 0.48 C ATOM 0 H THR A 49 1.268 -3.924 4.982 1.00 0.35 H new ATOM 0 HA THR A 49 3.697 -3.529 3.294 1.00 0.42 H new ATOM 0 HB THR A 49 4.120 -5.613 4.548 1.00 0.45 H new ATOM 0 HG1 THR A 49 4.213 -7.018 2.695 1.00 0.57 H new ATOM 0 HG21 THR A 49 2.542 -7.510 4.370 1.00 0.48 H new ATOM 0 HG22 THR A 49 1.777 -6.109 5.158 1.00 0.48 H new ATOM 0 HG23 THR A 49 1.411 -6.484 3.457 1.00 0.48 H new ATOM 768 N VAL A 50 2.279 -3.921 1.217 1.00 0.44 N ATOM 769 CA VAL A 50 1.346 -3.859 0.048 1.00 0.33 C ATOM 770 C VAL A 50 0.767 -5.240 -0.255 1.00 0.37 C ATOM 771 O VAL A 50 -0.329 -5.360 -0.766 1.00 0.40 O ATOM 772 CB VAL A 50 2.096 -3.355 -1.181 1.00 0.42 C ATOM 773 CG1 VAL A 50 3.241 -4.312 -1.511 1.00 0.47 C ATOM 774 CG2 VAL A 50 1.139 -3.277 -2.373 1.00 0.44 C ATOM 0 H VAL A 50 3.263 -3.788 0.985 1.00 0.44 H new ATOM 0 HA VAL A 50 0.531 -3.178 0.295 1.00 0.33 H new ATOM 0 HB VAL A 50 2.499 -2.363 -0.974 1.00 0.42 H new ATOM 0 HG11 VAL A 50 3.776 -3.950 -2.389 1.00 0.47 H new ATOM 0 HG12 VAL A 50 3.926 -4.365 -0.665 1.00 0.47 H new ATOM 0 HG13 VAL A 50 2.839 -5.304 -1.714 1.00 0.47 H new ATOM 0 HG21 VAL A 50 1.678 -2.917 -3.249 1.00 0.44 H new ATOM 0 HG22 VAL A 50 0.733 -4.267 -2.579 1.00 0.44 H new ATOM 0 HG23 VAL A 50 0.324 -2.591 -2.141 1.00 0.44 H new ATOM 784 N GLU A 51 1.485 -6.286 0.038 1.00 0.43 N ATOM 785 CA GLU A 51 0.942 -7.638 -0.261 1.00 0.53 C ATOM 786 C GLU A 51 -0.374 -7.787 0.495 1.00 0.49 C ATOM 787 O GLU A 51 -1.343 -8.316 -0.014 1.00 0.62 O ATOM 788 CB GLU A 51 1.937 -8.713 0.191 1.00 0.66 C ATOM 789 CG GLU A 51 1.377 -10.101 -0.134 1.00 1.57 C ATOM 790 CD GLU A 51 2.380 -11.174 0.299 1.00 1.95 C ATOM 791 OE1 GLU A 51 3.495 -10.813 0.636 1.00 2.64 O ATOM 792 OE2 GLU A 51 2.015 -12.338 0.282 1.00 2.14 O ATOM 0 H GLU A 51 2.411 -6.266 0.465 1.00 0.43 H new ATOM 0 HA GLU A 51 0.779 -7.757 -1.332 1.00 0.53 H new ATOM 0 HB2 GLU A 51 2.895 -8.570 -0.309 1.00 0.66 H new ATOM 0 HB3 GLU A 51 2.121 -8.626 1.262 1.00 0.66 H new ATOM 0 HG2 GLU A 51 0.426 -10.250 0.378 1.00 1.57 H new ATOM 0 HG3 GLU A 51 1.180 -10.183 -1.203 1.00 1.57 H new ATOM 799 N GLY A 52 -0.419 -7.302 1.700 1.00 0.40 N ATOM 800 CA GLY A 52 -1.672 -7.385 2.494 1.00 0.41 C ATOM 801 C GLY A 52 -2.691 -6.385 1.941 1.00 0.31 C ATOM 802 O GLY A 52 -3.885 -6.594 2.032 1.00 0.35 O ATOM 0 H GLY A 52 0.363 -6.849 2.173 1.00 0.40 H new ATOM 0 HA2 GLY A 52 -2.077 -8.396 2.450 1.00 0.41 H new ATOM 0 HA3 GLY A 52 -1.466 -7.169 3.542 1.00 0.41 H new ATOM 806 N VAL A 53 -2.238 -5.290 1.378 1.00 0.22 N ATOM 807 CA VAL A 53 -3.202 -4.288 0.839 1.00 0.15 C ATOM 808 C VAL A 53 -4.067 -4.941 -0.250 1.00 0.14 C ATOM 809 O VAL A 53 -5.276 -4.844 -0.233 1.00 0.17 O ATOM 810 CB VAL A 53 -2.429 -3.099 0.250 1.00 0.14 C ATOM 811 CG1 VAL A 53 -3.391 -2.168 -0.495 1.00 0.19 C ATOM 812 CG2 VAL A 53 -1.750 -2.324 1.383 1.00 0.14 C ATOM 0 H VAL A 53 -1.252 -5.051 1.271 1.00 0.22 H new ATOM 0 HA VAL A 53 -3.847 -3.933 1.643 1.00 0.15 H new ATOM 0 HB VAL A 53 -1.677 -3.470 -0.446 1.00 0.14 H new ATOM 0 HG11 VAL A 53 -2.835 -1.327 -0.910 1.00 0.19 H new ATOM 0 HG12 VAL A 53 -3.876 -2.716 -1.303 1.00 0.19 H new ATOM 0 HG13 VAL A 53 -4.147 -1.797 0.197 1.00 0.19 H new ATOM 0 HG21 VAL A 53 -1.200 -1.479 0.968 1.00 0.14 H new ATOM 0 HG22 VAL A 53 -2.506 -1.959 2.078 1.00 0.14 H new ATOM 0 HG23 VAL A 53 -1.060 -2.982 1.911 1.00 0.14 H new ATOM 822 N LYS A 54 -3.456 -5.603 -1.198 1.00 0.18 N ATOM 823 CA LYS A 54 -4.245 -6.256 -2.290 1.00 0.21 C ATOM 824 C LYS A 54 -5.188 -7.316 -1.706 1.00 0.20 C ATOM 825 O LYS A 54 -6.341 -7.408 -2.080 1.00 0.21 O ATOM 826 CB LYS A 54 -3.285 -6.926 -3.281 1.00 0.26 C ATOM 827 CG LYS A 54 -4.064 -7.394 -4.515 1.00 0.30 C ATOM 828 CD LYS A 54 -3.141 -8.197 -5.442 1.00 0.78 C ATOM 829 CE LYS A 54 -1.984 -7.319 -5.938 1.00 1.14 C ATOM 830 NZ LYS A 54 -2.472 -5.937 -6.211 1.00 1.73 N ATOM 0 H LYS A 54 -2.445 -5.721 -1.265 1.00 0.18 H new ATOM 0 HA LYS A 54 -4.837 -5.496 -2.800 1.00 0.21 H new ATOM 0 HB2 LYS A 54 -2.504 -6.226 -3.576 1.00 0.26 H new ATOM 0 HB3 LYS A 54 -2.791 -7.774 -2.807 1.00 0.26 H new ATOM 0 HG2 LYS A 54 -4.911 -8.008 -4.210 1.00 0.30 H new ATOM 0 HG3 LYS A 54 -4.470 -6.534 -5.048 1.00 0.30 H new ATOM 0 HD2 LYS A 54 -2.747 -9.063 -4.911 1.00 0.78 H new ATOM 0 HD3 LYS A 54 -3.709 -8.575 -6.292 1.00 0.78 H new ATOM 0 HE2 LYS A 54 -1.191 -7.292 -5.191 1.00 1.14 H new ATOM 0 HE3 LYS A 54 -1.554 -7.747 -6.844 1.00 1.14 H new ATOM 0 HZ1 LYS A 54 -1.815 -5.459 -6.860 1.00 1.73 H new ATOM 0 HZ2 LYS A 54 -3.416 -5.982 -6.645 1.00 1.73 H new ATOM 0 HZ3 LYS A 54 -2.526 -5.405 -5.319 1.00 1.73 H new ATOM 844 N ALA A 55 -4.701 -8.126 -0.806 1.00 0.22 N ATOM 845 CA ALA A 55 -5.557 -9.193 -0.208 1.00 0.23 C ATOM 846 C ALA A 55 -6.625 -8.573 0.697 1.00 0.20 C ATOM 847 O ALA A 55 -7.729 -9.067 0.804 1.00 0.19 O ATOM 848 CB ALA A 55 -4.679 -10.130 0.624 1.00 0.30 C ATOM 0 H ALA A 55 -3.743 -8.095 -0.457 1.00 0.22 H new ATOM 0 HA ALA A 55 -6.047 -9.746 -1.009 1.00 0.23 H new ATOM 0 HB1 ALA A 55 -5.297 -10.912 1.064 1.00 0.30 H new ATOM 0 HB2 ALA A 55 -3.922 -10.583 -0.016 1.00 0.30 H new ATOM 0 HB3 ALA A 55 -4.192 -9.563 1.417 1.00 0.30 H new ATOM 854 N LEU A 56 -6.295 -7.504 1.357 1.00 0.20 N ATOM 855 CA LEU A 56 -7.272 -6.855 2.273 1.00 0.21 C ATOM 856 C LEU A 56 -8.510 -6.422 1.490 1.00 0.18 C ATOM 857 O LEU A 56 -9.626 -6.717 1.866 1.00 0.19 O ATOM 858 CB LEU A 56 -6.604 -5.644 2.935 1.00 0.26 C ATOM 859 CG LEU A 56 -7.606 -4.894 3.823 1.00 0.30 C ATOM 860 CD1 LEU A 56 -8.206 -5.846 4.870 1.00 0.34 C ATOM 861 CD2 LEU A 56 -6.877 -3.750 4.535 1.00 0.46 C ATOM 0 H LEU A 56 -5.385 -7.047 1.303 1.00 0.20 H new ATOM 0 HA LEU A 56 -7.584 -7.560 3.044 1.00 0.21 H new ATOM 0 HB2 LEU A 56 -5.754 -5.972 3.533 1.00 0.26 H new ATOM 0 HB3 LEU A 56 -6.215 -4.973 2.169 1.00 0.26 H new ATOM 0 HG LEU A 56 -8.412 -4.500 3.204 1.00 0.30 H new ATOM 0 HD11 LEU A 56 -8.915 -5.301 5.493 1.00 0.34 H new ATOM 0 HD12 LEU A 56 -8.720 -6.664 4.366 1.00 0.34 H new ATOM 0 HD13 LEU A 56 -7.409 -6.249 5.495 1.00 0.34 H new ATOM 0 HD21 LEU A 56 -7.580 -3.210 5.169 1.00 0.46 H new ATOM 0 HD22 LEU A 56 -6.073 -4.157 5.149 1.00 0.46 H new ATOM 0 HD23 LEU A 56 -6.459 -3.068 3.794 1.00 0.46 H new ATOM 873 N ILE A 57 -8.328 -5.734 0.400 1.00 0.16 N ATOM 874 CA ILE A 57 -9.503 -5.300 -0.400 1.00 0.17 C ATOM 875 C ILE A 57 -10.200 -6.544 -0.944 1.00 0.17 C ATOM 876 O ILE A 57 -11.411 -6.620 -0.994 1.00 0.20 O ATOM 877 CB ILE A 57 -9.046 -4.423 -1.572 1.00 0.18 C ATOM 878 CG1 ILE A 57 -8.172 -3.269 -1.057 1.00 0.19 C ATOM 879 CG2 ILE A 57 -10.268 -3.840 -2.291 1.00 0.23 C ATOM 880 CD1 ILE A 57 -8.876 -2.528 0.084 1.00 0.21 C ATOM 0 H ILE A 57 -7.420 -5.454 0.030 1.00 0.16 H new ATOM 0 HA ILE A 57 -10.183 -4.724 0.227 1.00 0.17 H new ATOM 0 HB ILE A 57 -8.469 -5.037 -2.264 1.00 0.18 H new ATOM 0 HG12 ILE A 57 -7.215 -3.658 -0.710 1.00 0.19 H new ATOM 0 HG13 ILE A 57 -7.958 -2.576 -1.871 1.00 0.19 H new ATOM 0 HG21 ILE A 57 -9.938 -3.218 -3.123 1.00 0.23 H new ATOM 0 HG22 ILE A 57 -10.889 -4.652 -2.669 1.00 0.23 H new ATOM 0 HG23 ILE A 57 -10.847 -3.235 -1.593 1.00 0.23 H new ATOM 0 HD11 ILE A 57 -8.242 -1.714 0.436 1.00 0.21 H new ATOM 0 HD12 ILE A 57 -9.822 -2.122 -0.275 1.00 0.21 H new ATOM 0 HD13 ILE A 57 -9.066 -3.220 0.904 1.00 0.21 H new ATOM 892 N ASP A 58 -9.441 -7.519 -1.368 1.00 0.16 N ATOM 893 CA ASP A 58 -10.070 -8.752 -1.925 1.00 0.19 C ATOM 894 C ASP A 58 -10.943 -9.412 -0.858 1.00 0.19 C ATOM 895 O ASP A 58 -12.023 -9.894 -1.138 1.00 0.22 O ATOM 896 CB ASP A 58 -8.982 -9.732 -2.362 1.00 0.21 C ATOM 897 CG ASP A 58 -8.267 -9.184 -3.599 1.00 0.50 C ATOM 898 OD1 ASP A 58 -8.840 -8.337 -4.264 1.00 1.11 O ATOM 899 OD2 ASP A 58 -7.160 -9.624 -3.862 1.00 1.17 O ATOM 0 H ASP A 58 -8.421 -7.516 -1.353 1.00 0.16 H new ATOM 0 HA ASP A 58 -10.685 -8.482 -2.784 1.00 0.19 H new ATOM 0 HB2 ASP A 58 -8.267 -9.883 -1.553 1.00 0.21 H new ATOM 0 HB3 ASP A 58 -9.422 -10.704 -2.584 1.00 0.21 H new ATOM 904 N GLU A 59 -10.491 -9.434 0.364 1.00 0.18 N ATOM 905 CA GLU A 59 -11.302 -10.055 1.443 1.00 0.21 C ATOM 906 C GLU A 59 -12.517 -9.173 1.711 1.00 0.24 C ATOM 907 O GLU A 59 -13.614 -9.650 1.924 1.00 0.30 O ATOM 908 CB GLU A 59 -10.451 -10.189 2.713 1.00 0.23 C ATOM 909 CG GLU A 59 -9.538 -11.424 2.618 1.00 0.25 C ATOM 910 CD GLU A 59 -8.821 -11.466 1.266 1.00 0.38 C ATOM 911 OE1 GLU A 59 -9.498 -11.607 0.261 1.00 0.98 O ATOM 912 OE2 GLU A 59 -7.605 -11.368 1.260 1.00 1.04 O ATOM 0 H GLU A 59 -9.595 -9.048 0.661 1.00 0.18 H new ATOM 0 HA GLU A 59 -11.634 -11.048 1.140 1.00 0.21 H new ATOM 0 HB2 GLU A 59 -9.847 -9.292 2.850 1.00 0.23 H new ATOM 0 HB3 GLU A 59 -11.099 -10.274 3.585 1.00 0.23 H new ATOM 0 HG2 GLU A 59 -8.804 -11.402 3.424 1.00 0.25 H new ATOM 0 HG3 GLU A 59 -10.129 -12.330 2.750 1.00 0.25 H new ATOM 919 N ILE A 60 -12.327 -7.883 1.698 1.00 0.23 N ATOM 920 CA ILE A 60 -13.465 -6.963 1.947 1.00 0.27 C ATOM 921 C ILE A 60 -14.467 -7.068 0.794 1.00 0.28 C ATOM 922 O ILE A 60 -15.657 -7.198 1.002 1.00 0.33 O ATOM 923 CB ILE A 60 -12.941 -5.532 2.057 1.00 0.28 C ATOM 924 CG1 ILE A 60 -12.070 -5.415 3.311 1.00 0.29 C ATOM 925 CG2 ILE A 60 -14.116 -4.558 2.162 1.00 0.33 C ATOM 926 CD1 ILE A 60 -11.285 -4.104 3.264 1.00 0.27 C ATOM 0 H ILE A 60 -11.431 -7.428 1.525 1.00 0.23 H new ATOM 0 HA ILE A 60 -13.964 -7.235 2.877 1.00 0.27 H new ATOM 0 HB ILE A 60 -12.353 -5.289 1.172 1.00 0.28 H new ATOM 0 HG12 ILE A 60 -12.694 -5.446 4.204 1.00 0.29 H new ATOM 0 HG13 ILE A 60 -11.384 -6.260 3.371 1.00 0.29 H new ATOM 0 HG21 ILE A 60 -13.738 -3.539 2.240 1.00 0.33 H new ATOM 0 HG22 ILE A 60 -14.742 -4.646 1.274 1.00 0.33 H new ATOM 0 HG23 ILE A 60 -14.707 -4.795 3.047 1.00 0.33 H new ATOM 0 HD11 ILE A 60 -10.664 -4.019 4.156 1.00 0.27 H new ATOM 0 HD12 ILE A 60 -10.650 -4.092 2.378 1.00 0.27 H new ATOM 0 HD13 ILE A 60 -11.980 -3.265 3.224 1.00 0.27 H new ATOM 938 N LEU A 61 -13.989 -7.026 -0.420 1.00 0.25 N ATOM 939 CA LEU A 61 -14.906 -7.140 -1.592 1.00 0.30 C ATOM 940 C LEU A 61 -15.453 -8.565 -1.671 1.00 0.33 C ATOM 941 O LEU A 61 -16.550 -8.796 -2.141 1.00 0.46 O ATOM 942 CB LEU A 61 -14.150 -6.801 -2.883 1.00 0.29 C ATOM 943 CG LEU A 61 -13.819 -5.301 -2.932 1.00 0.32 C ATOM 944 CD1 LEU A 61 -12.931 -5.029 -4.152 1.00 1.15 C ATOM 945 CD2 LEU A 61 -15.115 -4.467 -3.039 1.00 1.27 C ATOM 0 H LEU A 61 -13.002 -6.918 -0.652 1.00 0.25 H new ATOM 0 HA LEU A 61 -15.733 -6.440 -1.473 1.00 0.30 H new ATOM 0 HB2 LEU A 61 -13.231 -7.385 -2.938 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -14.754 -7.075 -3.748 1.00 0.29 H new ATOM 0 HG LEU A 61 -13.298 -5.017 -2.018 1.00 0.32 H new ATOM 0 HD11 LEU A 61 -12.690 -3.967 -4.197 1.00 1.15 H new ATOM 0 HD12 LEU A 61 -12.011 -5.607 -4.068 1.00 1.15 H new ATOM 0 HD13 LEU A 61 -13.460 -5.319 -5.059 1.00 1.15 H new ATOM 0 HD21 LEU A 61 -14.864 -3.407 -3.073 1.00 1.27 H new ATOM 0 HD22 LEU A 61 -15.651 -4.742 -3.948 1.00 1.27 H new ATOM 0 HD23 LEU A 61 -15.746 -4.663 -2.172 1.00 1.27 H new ATOM 957 N ALA A 62 -14.696 -9.524 -1.222 1.00 0.28 N ATOM 958 CA ALA A 62 -15.171 -10.935 -1.268 1.00 0.32 C ATOM 959 C ALA A 62 -16.100 -11.196 -0.081 1.00 0.37 C ATOM 960 O ALA A 62 -16.756 -12.216 -0.007 1.00 0.48 O ATOM 961 CB ALA A 62 -13.969 -11.880 -1.193 1.00 0.31 C ATOM 0 H ALA A 62 -13.766 -9.393 -0.824 1.00 0.28 H new ATOM 0 HA ALA A 62 -15.711 -11.108 -2.199 1.00 0.32 H new ATOM 0 HB1 ALA A 62 -14.316 -12.913 -1.227 1.00 0.31 H new ATOM 0 HB2 ALA A 62 -13.305 -11.692 -2.037 1.00 0.31 H new ATOM 0 HB3 ALA A 62 -13.429 -11.709 -0.262 1.00 0.31 H new