USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 312 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 THR OG1 : rot -68:sc= 0.723 USER MOD Set 1.2: A 58 HIS : no HE2:sc= -0.71 K(o=0.013,f=-6.3!) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.66 USER MOD Single : A 24 GLN : amide:sc= -0.17 X(o=-0.17,f=-0.15) USER MOD Single : A 35 MET CE :methyl 168:sc= -0.138 (180deg=-0.301) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 140:sc= -0.349 (180deg=-2.13!) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0.18) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot -78:sc= -0.216 USER MOD Single : A 46 HIS :FLIP no HD1:sc= -2.35! C(o=-3!,f=-2.3!) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc= -1.29 K(o=-1.3,f=-3.1!) USER MOD Single : A 55 CYS SG : rot 87:sc= -0.742 USER MOD ----------------------------------------------------------------- ATOM 272 N THR A 22 -4.188 -9.344 -3.263 1.00 0.00 N ATOM 273 CA THR A 22 -3.841 -9.765 -4.614 1.00 0.00 C ATOM 274 C THR A 22 -3.022 -8.697 -5.329 1.00 0.00 C ATOM 275 O THR A 22 -2.968 -7.548 -4.892 1.00 0.00 O ATOM 276 CB THR A 22 -5.099 -10.074 -5.447 1.00 0.00 C ATOM 277 OG1 THR A 22 -6.013 -8.973 -5.381 1.00 0.00 O ATOM 278 CG2 THR A 22 -5.783 -11.337 -4.946 1.00 0.00 C ATOM 0 HA THR A 22 -3.245 -10.673 -4.519 1.00 0.00 H new ATOM 0 HB THR A 22 -4.793 -10.231 -6.481 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.810 -9.177 -5.914 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.669 -11.535 -5.550 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.095 -12.179 -5.024 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.076 -11.203 -3.905 1.00 0.00 H new ATOM 286 N GLU A 23 -2.386 -9.084 -6.431 1.00 0.00 N ATOM 287 CA GLU A 23 -1.569 -8.157 -7.206 1.00 0.00 C ATOM 288 C GLU A 23 -2.384 -6.940 -7.633 1.00 0.00 C ATOM 289 O GLU A 23 -1.969 -5.800 -7.429 1.00 0.00 O ATOM 290 CB GLU A 23 -0.994 -8.858 -8.438 1.00 0.00 C ATOM 291 CG GLU A 23 0.348 -9.525 -8.188 1.00 0.00 C ATOM 292 CD GLU A 23 0.666 -10.597 -9.212 1.00 0.00 C ATOM 293 OE1 GLU A 23 0.217 -11.748 -9.025 1.00 0.00 O ATOM 294 OE2 GLU A 23 1.364 -10.287 -10.200 1.00 0.00 O ATOM 0 H GLU A 23 -2.421 -10.032 -6.807 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.748 -7.819 -6.573 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -1.705 -9.609 -8.783 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.884 -8.130 -9.242 1.00 0.00 H new ATOM 0 HG2 GLU A 23 1.133 -8.769 -8.203 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.350 -9.967 -7.192 1.00 0.00 H new ATOM 301 N GLN A 24 -3.546 -7.192 -8.228 1.00 0.00 N ATOM 302 CA GLN A 24 -4.418 -6.117 -8.686 1.00 0.00 C ATOM 303 C GLN A 24 -4.633 -5.084 -7.585 1.00 0.00 C ATOM 304 O GLN A 24 -4.575 -3.880 -7.832 1.00 0.00 O ATOM 305 CB GLN A 24 -5.765 -6.683 -9.140 1.00 0.00 C ATOM 306 CG GLN A 24 -6.813 -6.716 -8.039 1.00 0.00 C ATOM 307 CD GLN A 24 -8.176 -7.147 -8.544 1.00 0.00 C ATOM 308 OE1 GLN A 24 -8.463 -8.340 -8.649 1.00 0.00 O ATOM 309 NE2 GLN A 24 -9.025 -6.176 -8.859 1.00 0.00 N ATOM 0 H GLN A 24 -3.905 -8.130 -8.404 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.934 -5.626 -9.531 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.140 -6.084 -9.970 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.616 -7.694 -9.519 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.488 -7.399 -7.254 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.893 -5.727 -7.589 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.745 -5.201 -8.756 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.957 -6.406 -9.204 1.00 0.00 H new ATOM 318 N GLU A 25 -4.881 -5.563 -6.370 1.00 0.00 N ATOM 319 CA GLU A 25 -5.105 -4.680 -5.232 1.00 0.00 C ATOM 320 C GLU A 25 -3.811 -3.982 -4.822 1.00 0.00 C ATOM 321 O GLU A 25 -3.768 -2.759 -4.684 1.00 0.00 O ATOM 322 CB GLU A 25 -5.668 -5.469 -4.048 1.00 0.00 C ATOM 323 CG GLU A 25 -7.070 -6.005 -4.286 1.00 0.00 C ATOM 324 CD GLU A 25 -7.919 -5.067 -5.122 1.00 0.00 C ATOM 325 OE1 GLU A 25 -7.914 -3.851 -4.837 1.00 0.00 O ATOM 326 OE2 GLU A 25 -8.589 -5.548 -6.059 1.00 0.00 O ATOM 0 H GLU A 25 -4.932 -6.557 -6.149 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.829 -3.922 -5.531 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.002 -6.303 -3.828 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.678 -4.828 -3.167 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.005 -6.972 -4.785 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -7.558 -6.173 -3.326 1.00 0.00 H new ATOM 333 N THR A 26 -2.757 -4.768 -4.628 1.00 0.00 N ATOM 334 CA THR A 26 -1.462 -4.228 -4.233 1.00 0.00 C ATOM 335 C THR A 26 -1.154 -2.936 -4.981 1.00 0.00 C ATOM 336 O THR A 26 -0.725 -1.948 -4.384 1.00 0.00 O ATOM 337 CB THR A 26 -0.329 -5.239 -4.489 1.00 0.00 C ATOM 338 OG1 THR A 26 -0.702 -6.529 -3.990 1.00 0.00 O ATOM 339 CG2 THR A 26 0.961 -4.786 -3.822 1.00 0.00 C ATOM 0 H THR A 26 -2.775 -5.782 -4.738 1.00 0.00 H new ATOM 0 HA THR A 26 -1.519 -4.021 -3.164 1.00 0.00 H new ATOM 0 HB THR A 26 -0.162 -5.300 -5.564 1.00 0.00 H new ATOM 0 HG1 THR A 26 -0.750 -6.500 -3.012 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.747 -5.516 -4.017 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.258 -3.817 -4.224 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.804 -4.700 -2.747 1.00 0.00 H new ATOM 347 N LEU A 27 -1.375 -2.950 -6.291 1.00 0.00 N ATOM 348 CA LEU A 27 -1.121 -1.778 -7.122 1.00 0.00 C ATOM 349 C LEU A 27 -2.030 -0.620 -6.723 1.00 0.00 C ATOM 350 O LEU A 27 -1.565 0.497 -6.490 1.00 0.00 O ATOM 351 CB LEU A 27 -1.331 -2.120 -8.598 1.00 0.00 C ATOM 352 CG LEU A 27 -0.467 -3.252 -9.154 1.00 0.00 C ATOM 353 CD1 LEU A 27 -1.175 -3.948 -10.307 1.00 0.00 C ATOM 354 CD2 LEU A 27 0.887 -2.720 -9.601 1.00 0.00 C ATOM 0 H LEU A 27 -1.729 -3.759 -6.800 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.086 -1.473 -6.969 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.378 -2.384 -8.744 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.143 -1.223 -9.188 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.305 -3.982 -8.361 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.545 -4.751 -10.690 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.119 -4.364 -9.956 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.369 -3.228 -11.102 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.488 -3.540 -9.994 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.744 -1.970 -10.379 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.399 -2.269 -8.751 1.00 0.00 H new ATOM 366 N LEU A 28 -3.328 -0.893 -6.643 1.00 0.00 N ATOM 367 CA LEU A 28 -4.303 0.125 -6.269 1.00 0.00 C ATOM 368 C LEU A 28 -3.890 0.827 -4.979 1.00 0.00 C ATOM 369 O LEU A 28 -3.936 2.054 -4.885 1.00 0.00 O ATOM 370 CB LEU A 28 -5.687 -0.503 -6.100 1.00 0.00 C ATOM 371 CG LEU A 28 -6.382 -0.952 -7.387 1.00 0.00 C ATOM 372 CD1 LEU A 28 -7.529 -1.899 -7.071 1.00 0.00 C ATOM 373 CD2 LEU A 28 -6.881 0.252 -8.171 1.00 0.00 C ATOM 0 H LEU A 28 -3.729 -1.811 -6.832 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.342 0.866 -7.068 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.594 -1.366 -5.441 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.331 0.217 -5.595 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.657 -1.485 -8.002 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.012 -2.208 -7.998 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.144 -2.777 -6.552 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.255 -1.392 -6.436 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.373 -0.086 -9.083 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.591 0.813 -7.563 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.038 0.893 -8.429 1.00 0.00 H new ATOM 385 N LEU A 29 -3.483 0.041 -3.988 1.00 0.00 N ATOM 386 CA LEU A 29 -3.059 0.586 -2.704 1.00 0.00 C ATOM 387 C LEU A 29 -2.023 1.689 -2.896 1.00 0.00 C ATOM 388 O LEU A 29 -2.226 2.827 -2.472 1.00 0.00 O ATOM 389 CB LEU A 29 -2.483 -0.523 -1.821 1.00 0.00 C ATOM 390 CG LEU A 29 -1.780 -0.066 -0.543 1.00 0.00 C ATOM 391 CD1 LEU A 29 -2.738 0.710 0.346 1.00 0.00 C ATOM 392 CD2 LEU A 29 -1.205 -1.260 0.205 1.00 0.00 C ATOM 0 H LEU A 29 -3.438 -0.976 -4.050 1.00 0.00 H new ATOM 0 HA LEU A 29 -3.933 1.015 -2.213 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.293 -1.198 -1.545 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.775 -1.101 -2.414 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.959 0.595 -0.820 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.219 1.027 1.251 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.102 1.587 -0.190 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.581 0.074 0.615 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.708 -0.916 1.112 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.010 -1.946 0.470 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.484 -1.775 -0.430 1.00 0.00 H new ATOM 404 N LEU A 30 -0.912 1.344 -3.539 1.00 0.00 N ATOM 405 CA LEU A 30 0.156 2.305 -3.790 1.00 0.00 C ATOM 406 C LEU A 30 -0.336 3.449 -4.670 1.00 0.00 C ATOM 407 O LEU A 30 0.040 4.603 -4.471 1.00 0.00 O ATOM 408 CB LEU A 30 1.347 1.611 -4.453 1.00 0.00 C ATOM 409 CG LEU A 30 2.133 0.639 -3.573 1.00 0.00 C ATOM 410 CD1 LEU A 30 2.874 -0.377 -4.430 1.00 0.00 C ATOM 411 CD2 LEU A 30 3.105 1.395 -2.679 1.00 0.00 C ATOM 0 H LEU A 30 -0.728 0.406 -3.896 1.00 0.00 H new ATOM 0 HA LEU A 30 0.472 2.719 -2.832 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.985 1.068 -5.326 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.032 2.377 -4.815 1.00 0.00 H new ATOM 0 HG LEU A 30 1.428 0.103 -2.938 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.428 -1.061 -3.787 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.157 -0.941 -5.027 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.568 0.142 -5.091 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.656 0.687 -2.060 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.805 1.958 -3.297 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.552 2.083 -2.039 1.00 0.00 H new ATOM 423 N GLU A 31 -1.181 3.119 -5.642 1.00 0.00 N ATOM 424 CA GLU A 31 -1.725 4.120 -6.552 1.00 0.00 C ATOM 425 C GLU A 31 -2.577 5.137 -5.796 1.00 0.00 C ATOM 426 O GLU A 31 -2.719 6.282 -6.223 1.00 0.00 O ATOM 427 CB GLU A 31 -2.562 3.449 -7.643 1.00 0.00 C ATOM 428 CG GLU A 31 -2.968 4.390 -8.765 1.00 0.00 C ATOM 429 CD GLU A 31 -1.954 4.424 -9.892 1.00 0.00 C ATOM 430 OE1 GLU A 31 -1.920 3.463 -10.689 1.00 0.00 O ATOM 431 OE2 GLU A 31 -1.194 5.412 -9.977 1.00 0.00 O ATOM 0 H GLU A 31 -1.503 2.168 -5.819 1.00 0.00 H new ATOM 0 HA GLU A 31 -0.889 4.644 -7.016 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -1.996 2.618 -8.064 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.460 3.027 -7.192 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -3.936 4.082 -9.161 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.094 5.396 -8.364 1.00 0.00 H new ATOM 438 N ALA A 32 -3.140 4.708 -4.672 1.00 0.00 N ATOM 439 CA ALA A 32 -3.976 5.580 -3.855 1.00 0.00 C ATOM 440 C ALA A 32 -3.144 6.316 -2.810 1.00 0.00 C ATOM 441 O ALA A 32 -3.286 7.526 -2.629 1.00 0.00 O ATOM 442 CB ALA A 32 -5.079 4.776 -3.184 1.00 0.00 C ATOM 0 H ALA A 32 -3.033 3.762 -4.306 1.00 0.00 H new ATOM 0 HA ALA A 32 -4.431 6.324 -4.509 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.695 5.440 -2.577 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.698 4.301 -3.945 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.635 4.010 -2.548 1.00 0.00 H new ATOM 448 N LEU A 33 -2.278 5.579 -2.124 1.00 0.00 N ATOM 449 CA LEU A 33 -1.423 6.162 -1.096 1.00 0.00 C ATOM 450 C LEU A 33 -0.761 7.440 -1.598 1.00 0.00 C ATOM 451 O LEU A 33 -0.736 8.453 -0.899 1.00 0.00 O ATOM 452 CB LEU A 33 -0.355 5.156 -0.663 1.00 0.00 C ATOM 453 CG LEU A 33 -0.802 4.091 0.339 1.00 0.00 C ATOM 454 CD1 LEU A 33 0.197 2.945 0.380 1.00 0.00 C ATOM 455 CD2 LEU A 33 -0.977 4.699 1.723 1.00 0.00 C ATOM 0 H LEU A 33 -2.149 4.576 -2.261 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.047 6.412 -0.238 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.023 4.653 -1.553 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.480 5.707 -0.229 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.765 3.696 0.015 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.137 2.196 1.098 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.271 2.492 -0.608 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.174 3.324 0.680 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -1.295 3.926 2.422 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.030 5.123 2.057 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.731 5.485 1.683 1.00 0.00 H new ATOM 467 N GLU A 34 -0.228 7.386 -2.815 1.00 0.00 N ATOM 468 CA GLU A 34 0.433 8.541 -3.411 1.00 0.00 C ATOM 469 C GLU A 34 -0.463 9.775 -3.344 1.00 0.00 C ATOM 470 O GLU A 34 0.022 10.904 -3.279 1.00 0.00 O ATOM 471 CB GLU A 34 0.808 8.248 -4.865 1.00 0.00 C ATOM 472 CG GLU A 34 -0.336 8.456 -5.843 1.00 0.00 C ATOM 473 CD GLU A 34 0.115 8.395 -7.289 1.00 0.00 C ATOM 474 OE1 GLU A 34 1.271 8.776 -7.568 1.00 0.00 O ATOM 475 OE2 GLU A 34 -0.689 7.965 -8.143 1.00 0.00 O ATOM 0 H GLU A 34 -0.241 6.555 -3.407 1.00 0.00 H new ATOM 0 HA GLU A 34 1.341 8.741 -2.842 1.00 0.00 H new ATOM 0 HB2 GLU A 34 1.642 8.889 -5.152 1.00 0.00 H new ATOM 0 HB3 GLU A 34 1.157 7.218 -4.941 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -1.098 7.696 -5.672 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -0.801 9.423 -5.652 1.00 0.00 H new ATOM 482 N MET A 35 -1.772 9.550 -3.361 1.00 0.00 N ATOM 483 CA MET A 35 -2.736 10.643 -3.302 1.00 0.00 C ATOM 484 C MET A 35 -3.264 10.826 -1.883 1.00 0.00 C ATOM 485 O MET A 35 -3.075 11.878 -1.271 1.00 0.00 O ATOM 486 CB MET A 35 -3.899 10.378 -4.261 1.00 0.00 C ATOM 487 CG MET A 35 -3.510 10.469 -5.727 1.00 0.00 C ATOM 488 SD MET A 35 -4.906 10.194 -6.834 1.00 0.00 S ATOM 489 CE MET A 35 -4.971 8.405 -6.860 1.00 0.00 C ATOM 0 H MET A 35 -2.190 8.621 -3.415 1.00 0.00 H new ATOM 0 HA MET A 35 -2.228 11.559 -3.603 1.00 0.00 H new ATOM 0 HB2 MET A 35 -4.304 9.386 -4.062 1.00 0.00 H new ATOM 0 HB3 MET A 35 -4.696 11.094 -4.060 1.00 0.00 H new ATOM 0 HG2 MET A 35 -3.082 11.452 -5.925 1.00 0.00 H new ATOM 0 HG3 MET A 35 -2.733 9.735 -5.939 1.00 0.00 H new ATOM 0 HE1 MET A 35 -5.903 8.081 -7.324 1.00 0.00 H new ATOM 0 HE2 MET A 35 -4.128 8.019 -7.432 1.00 0.00 H new ATOM 0 HE3 MET A 35 -4.922 8.024 -5.840 1.00 0.00 H new ATOM 499 N TYR A 36 -3.926 9.797 -1.365 1.00 0.00 N ATOM 500 CA TYR A 36 -4.483 9.846 -0.018 1.00 0.00 C ATOM 501 C TYR A 36 -3.519 9.233 0.993 1.00 0.00 C ATOM 502 O TYR A 36 -3.937 8.585 1.953 1.00 0.00 O ATOM 503 CB TYR A 36 -5.824 9.113 0.028 1.00 0.00 C ATOM 504 CG TYR A 36 -6.655 9.289 -1.223 1.00 0.00 C ATOM 505 CD1 TYR A 36 -7.070 10.550 -1.632 1.00 0.00 C ATOM 506 CD2 TYR A 36 -7.024 8.194 -1.995 1.00 0.00 C ATOM 507 CE1 TYR A 36 -7.830 10.716 -2.774 1.00 0.00 C ATOM 508 CE2 TYR A 36 -7.782 8.351 -3.139 1.00 0.00 C ATOM 509 CZ TYR A 36 -8.183 9.613 -3.524 1.00 0.00 C ATOM 510 OH TYR A 36 -8.939 9.773 -4.663 1.00 0.00 O ATOM 0 H TYR A 36 -4.090 8.919 -1.857 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.639 10.892 0.246 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.642 8.050 0.186 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.394 9.470 0.886 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -6.794 11.415 -1.048 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -6.713 7.204 -1.696 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -8.146 11.703 -3.078 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -8.059 7.490 -3.729 1.00 0.00 H new ATOM 0 HH TYR A 36 -9.099 8.898 -5.075 1.00 0.00 H new ATOM 520 N LYS A 37 -2.226 9.443 0.771 1.00 0.00 N ATOM 521 CA LYS A 37 -1.200 8.914 1.661 1.00 0.00 C ATOM 522 C LYS A 37 -1.667 8.953 3.113 1.00 0.00 C ATOM 523 O LYS A 37 -1.713 7.925 3.789 1.00 0.00 O ATOM 524 CB LYS A 37 0.097 9.711 1.510 1.00 0.00 C ATOM 525 CG LYS A 37 -0.108 11.216 1.528 1.00 0.00 C ATOM 526 CD LYS A 37 1.021 11.942 0.817 1.00 0.00 C ATOM 527 CE LYS A 37 2.261 12.037 1.692 1.00 0.00 C ATOM 528 NZ LYS A 37 2.987 10.739 1.770 1.00 0.00 N ATOM 0 H LYS A 37 -1.864 9.977 -0.019 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.015 7.876 1.384 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.778 9.436 2.315 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.580 9.430 0.574 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.057 11.460 1.050 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -0.172 11.563 2.559 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.266 11.419 -0.107 1.00 0.00 H new ATOM 0 HD3 LYS A 37 0.693 12.944 0.539 1.00 0.00 H new ATOM 0 HE2 LYS A 37 2.928 12.802 1.295 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.974 12.353 2.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.012 10.912 1.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 2.747 10.260 2.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 2.710 10.137 0.968 1.00 0.00 H new ATOM 542 N ASP A 38 -2.014 10.146 3.586 1.00 0.00 N ATOM 543 CA ASP A 38 -2.480 10.318 4.957 1.00 0.00 C ATOM 544 C ASP A 38 -4.003 10.255 5.025 1.00 0.00 C ATOM 545 O ASP A 38 -4.575 9.980 6.080 1.00 0.00 O ATOM 546 CB ASP A 38 -1.987 11.652 5.521 1.00 0.00 C ATOM 547 CG ASP A 38 -1.803 11.611 7.025 1.00 0.00 C ATOM 548 OD1 ASP A 38 -2.756 11.217 7.729 1.00 0.00 O ATOM 549 OD2 ASP A 38 -0.705 11.974 7.499 1.00 0.00 O ATOM 0 H ASP A 38 -1.981 11.007 3.040 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.073 9.505 5.558 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -1.040 11.915 5.049 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -2.699 12.437 5.266 1.00 0.00 H new ATOM 554 N ASP A 39 -4.652 10.511 3.895 1.00 0.00 N ATOM 555 CA ASP A 39 -6.108 10.482 3.826 1.00 0.00 C ATOM 556 C ASP A 39 -6.613 9.065 3.571 1.00 0.00 C ATOM 557 O ASP A 39 -7.446 8.842 2.693 1.00 0.00 O ATOM 558 CB ASP A 39 -6.606 11.420 2.726 1.00 0.00 C ATOM 559 CG ASP A 39 -6.770 12.847 3.212 1.00 0.00 C ATOM 560 OD1 ASP A 39 -5.778 13.605 3.171 1.00 0.00 O ATOM 561 OD2 ASP A 39 -7.889 13.206 3.633 1.00 0.00 O ATOM 0 H ASP A 39 -4.193 10.741 3.014 1.00 0.00 H new ATOM 0 HA ASP A 39 -6.499 10.820 4.786 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -5.905 11.402 1.892 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -7.561 11.056 2.347 1.00 0.00 H new ATOM 566 N TRP A 40 -6.101 8.113 4.342 1.00 0.00 N ATOM 567 CA TRP A 40 -6.500 6.717 4.199 1.00 0.00 C ATOM 568 C TRP A 40 -8.008 6.598 4.014 1.00 0.00 C ATOM 569 O TRP A 40 -8.483 5.784 3.224 1.00 0.00 O ATOM 570 CB TRP A 40 -6.057 5.911 5.421 1.00 0.00 C ATOM 571 CG TRP A 40 -4.588 6.014 5.700 1.00 0.00 C ATOM 572 CD1 TRP A 40 -3.966 6.947 6.479 1.00 0.00 C ATOM 573 CD2 TRP A 40 -3.559 5.153 5.202 1.00 0.00 C ATOM 574 NE1 TRP A 40 -2.611 6.719 6.494 1.00 0.00 N ATOM 575 CE2 TRP A 40 -2.336 5.623 5.720 1.00 0.00 C ATOM 576 CE3 TRP A 40 -3.551 4.029 4.371 1.00 0.00 C ATOM 577 CZ2 TRP A 40 -1.120 5.008 5.431 1.00 0.00 C ATOM 578 CZ3 TRP A 40 -2.344 3.420 4.085 1.00 0.00 C ATOM 579 CH2 TRP A 40 -1.142 3.910 4.615 1.00 0.00 C ATOM 0 H TRP A 40 -5.409 8.281 5.072 1.00 0.00 H new ATOM 0 HA TRP A 40 -6.012 6.314 3.311 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -6.610 6.255 6.295 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -6.318 4.864 5.271 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -4.465 7.747 7.006 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.922 7.276 7.000 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -4.472 3.643 3.960 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.193 5.385 5.837 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.326 2.552 3.442 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.215 3.411 4.374 1.00 0.00 H new ATOM 590 N ASN A 41 -8.756 7.415 4.749 1.00 0.00 N ATOM 591 CA ASN A 41 -10.212 7.399 4.666 1.00 0.00 C ATOM 592 C ASN A 41 -10.673 7.148 3.233 1.00 0.00 C ATOM 593 O ASN A 41 -11.692 6.497 3.002 1.00 0.00 O ATOM 594 CB ASN A 41 -10.787 8.724 5.173 1.00 0.00 C ATOM 595 CG ASN A 41 -12.162 8.559 5.791 1.00 0.00 C ATOM 596 OD1 ASN A 41 -13.026 7.878 5.238 1.00 0.00 O ATOM 597 ND2 ASN A 41 -12.370 9.182 6.945 1.00 0.00 N ATOM 0 H ASN A 41 -8.378 8.096 5.408 1.00 0.00 H new ATOM 0 HA ASN A 41 -10.578 6.587 5.294 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -10.109 9.152 5.911 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -10.846 9.431 4.346 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -13.275 9.107 7.409 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -11.625 9.736 7.367 1.00 0.00 H new ATOM 604 N LYS A 42 -9.915 7.668 2.274 1.00 0.00 N ATOM 605 CA LYS A 42 -10.242 7.499 0.863 1.00 0.00 C ATOM 606 C LYS A 42 -9.557 6.263 0.289 1.00 0.00 C ATOM 607 O LYS A 42 -10.145 5.526 -0.502 1.00 0.00 O ATOM 608 CB LYS A 42 -9.826 8.740 0.070 1.00 0.00 C ATOM 609 CG LYS A 42 -10.914 9.796 -0.022 1.00 0.00 C ATOM 610 CD LYS A 42 -10.803 10.601 -1.306 1.00 0.00 C ATOM 611 CE LYS A 42 -11.747 11.794 -1.300 1.00 0.00 C ATOM 612 NZ LYS A 42 -13.084 11.446 -1.855 1.00 0.00 N ATOM 0 H LYS A 42 -9.069 8.211 2.448 1.00 0.00 H new ATOM 0 HA LYS A 42 -11.321 7.366 0.780 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -8.944 9.179 0.535 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -9.538 8.438 -0.937 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -11.892 9.317 0.025 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -10.846 10.466 0.835 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -9.777 10.948 -1.431 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -11.029 9.961 -2.159 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -11.862 12.161 -0.280 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -11.311 12.605 -1.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -13.698 12.285 -1.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -12.978 11.119 -2.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -13.511 10.690 -1.283 1.00 0.00 H new ATOM 626 N VAL A 43 -8.310 6.042 0.694 1.00 0.00 N ATOM 627 CA VAL A 43 -7.546 4.893 0.222 1.00 0.00 C ATOM 628 C VAL A 43 -8.388 3.623 0.250 1.00 0.00 C ATOM 629 O VAL A 43 -8.368 2.832 -0.693 1.00 0.00 O ATOM 630 CB VAL A 43 -6.279 4.675 1.071 1.00 0.00 C ATOM 631 CG1 VAL A 43 -5.730 3.272 0.859 1.00 0.00 C ATOM 632 CG2 VAL A 43 -5.229 5.724 0.741 1.00 0.00 C ATOM 0 H VAL A 43 -7.808 6.643 1.347 1.00 0.00 H new ATOM 0 HA VAL A 43 -7.254 5.108 -0.806 1.00 0.00 H new ATOM 0 HB VAL A 43 -6.545 4.780 2.123 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.835 3.136 1.466 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -6.482 2.539 1.151 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.479 3.135 -0.193 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.341 5.554 1.350 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.964 5.654 -0.314 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -5.628 6.717 0.950 1.00 0.00 H new ATOM 642 N SER A 44 -9.130 3.435 1.337 1.00 0.00 N ATOM 643 CA SER A 44 -9.978 2.259 1.490 1.00 0.00 C ATOM 644 C SER A 44 -10.913 2.105 0.294 1.00 0.00 C ATOM 645 O SER A 44 -10.982 1.040 -0.319 1.00 0.00 O ATOM 646 CB SER A 44 -10.794 2.357 2.780 1.00 0.00 C ATOM 647 OG SER A 44 -11.709 3.438 2.724 1.00 0.00 O ATOM 0 H SER A 44 -9.161 4.082 2.125 1.00 0.00 H new ATOM 0 HA SER A 44 -9.334 1.381 1.542 1.00 0.00 H new ATOM 0 HB2 SER A 44 -11.336 1.426 2.943 1.00 0.00 H new ATOM 0 HB3 SER A 44 -10.123 2.488 3.629 1.00 0.00 H new ATOM 0 HG SER A 44 -11.234 4.278 2.897 1.00 0.00 H new ATOM 653 N GLU A 45 -11.630 3.176 -0.031 1.00 0.00 N ATOM 654 CA GLU A 45 -12.561 3.159 -1.153 1.00 0.00 C ATOM 655 C GLU A 45 -11.839 2.825 -2.455 1.00 0.00 C ATOM 656 O GLU A 45 -12.251 1.930 -3.194 1.00 0.00 O ATOM 657 CB GLU A 45 -13.265 4.512 -1.281 1.00 0.00 C ATOM 658 CG GLU A 45 -14.549 4.609 -0.475 1.00 0.00 C ATOM 659 CD GLU A 45 -15.653 3.730 -1.030 1.00 0.00 C ATOM 660 OE1 GLU A 45 -16.034 3.927 -2.203 1.00 0.00 O ATOM 661 OE2 GLU A 45 -16.137 2.847 -0.292 1.00 0.00 O ATOM 0 H GLU A 45 -11.584 4.065 0.466 1.00 0.00 H new ATOM 0 HA GLU A 45 -13.305 2.386 -0.962 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -12.583 5.299 -0.958 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -13.491 4.697 -2.331 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -14.348 4.325 0.558 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -14.887 5.645 -0.460 1.00 0.00 H new ATOM 668 N HIS A 46 -10.759 3.550 -2.729 1.00 0.00 N ATOM 669 CA HIS A 46 -9.978 3.331 -3.942 1.00 0.00 C ATOM 670 C HIS A 46 -9.835 1.840 -4.233 1.00 0.00 C ATOM 671 O HIS A 46 -10.197 1.370 -5.312 1.00 0.00 O ATOM 672 CB HIS A 46 -8.597 3.971 -3.807 1.00 0.00 C ATOM 673 CG HIS A 46 -7.849 4.061 -5.102 1.00 0.00 C ATOM 674 ND1 HIS A 46 -6.904 3.254 -5.637 1.00 0.00 N flip ATOM 675 CD2 HIS A 46 -8.041 5.080 -6.011 1.00 0.00 C flip ATOM 676 CE1 HIS A 46 -6.546 3.792 -6.848 1.00 0.00 C flip ATOM 677 NE2 HIS A 46 -7.247 4.894 -7.051 1.00 0.00 N flip ATOM 0 H HIS A 46 -10.405 4.294 -2.128 1.00 0.00 H new ATOM 0 HA HIS A 46 -10.506 3.797 -4.774 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.709 4.972 -3.391 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -8.006 3.394 -3.095 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -8.732 5.901 -5.892 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -5.811 3.382 -7.525 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -7.186 5.498 -7.871 1.00 0.00 H new ATOM 686 N VAL A 47 -9.304 1.101 -3.265 1.00 0.00 N ATOM 687 CA VAL A 47 -9.113 -0.337 -3.417 1.00 0.00 C ATOM 688 C VAL A 47 -10.410 -1.022 -3.833 1.00 0.00 C ATOM 689 O VAL A 47 -10.513 -1.563 -4.933 1.00 0.00 O ATOM 690 CB VAL A 47 -8.602 -0.977 -2.113 1.00 0.00 C ATOM 691 CG1 VAL A 47 -8.476 -2.484 -2.271 1.00 0.00 C ATOM 692 CG2 VAL A 47 -7.272 -0.362 -1.704 1.00 0.00 C ATOM 0 H VAL A 47 -8.998 1.474 -2.366 1.00 0.00 H new ATOM 0 HA VAL A 47 -8.365 -0.476 -4.198 1.00 0.00 H new ATOM 0 HB VAL A 47 -9.326 -0.779 -1.323 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -8.114 -2.918 -1.339 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -9.451 -2.907 -2.514 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -7.773 -2.708 -3.073 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -6.925 -0.826 -0.781 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -6.537 -0.528 -2.492 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -7.400 0.709 -1.546 1.00 0.00 H new ATOM 702 N GLY A 48 -11.398 -0.996 -2.944 1.00 0.00 N ATOM 703 CA GLY A 48 -12.676 -1.618 -3.237 1.00 0.00 C ATOM 704 C GLY A 48 -13.188 -2.462 -2.086 1.00 0.00 C ATOM 705 O GLY A 48 -14.290 -2.238 -1.585 1.00 0.00 O ATOM 0 H GLY A 48 -11.336 -0.555 -2.026 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.408 -0.845 -3.470 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -12.578 -2.242 -4.125 1.00 0.00 H new ATOM 709 N SER A 49 -12.386 -3.435 -1.666 1.00 0.00 N ATOM 710 CA SER A 49 -12.766 -4.319 -0.571 1.00 0.00 C ATOM 711 C SER A 49 -11.695 -4.329 0.516 1.00 0.00 C ATOM 712 O SER A 49 -11.238 -5.390 0.942 1.00 0.00 O ATOM 713 CB SER A 49 -12.995 -5.740 -1.090 1.00 0.00 C ATOM 714 OG SER A 49 -13.855 -6.466 -0.228 1.00 0.00 O ATOM 0 H SER A 49 -11.469 -3.631 -2.068 1.00 0.00 H new ATOM 0 HA SER A 49 -13.694 -3.944 -0.139 1.00 0.00 H new ATOM 0 HB2 SER A 49 -13.427 -5.700 -2.090 1.00 0.00 H new ATOM 0 HB3 SER A 49 -12.040 -6.258 -1.176 1.00 0.00 H new ATOM 0 HG SER A 49 -13.987 -7.370 -0.583 1.00 0.00 H new ATOM 720 N ARG A 50 -11.300 -3.140 0.960 1.00 0.00 N ATOM 721 CA ARG A 50 -10.283 -3.011 1.995 1.00 0.00 C ATOM 722 C ARG A 50 -10.545 -1.784 2.864 1.00 0.00 C ATOM 723 O ARG A 50 -11.110 -0.791 2.403 1.00 0.00 O ATOM 724 CB ARG A 50 -8.892 -2.915 1.365 1.00 0.00 C ATOM 725 CG ARG A 50 -8.313 -4.261 0.961 1.00 0.00 C ATOM 726 CD ARG A 50 -7.673 -4.970 2.144 1.00 0.00 C ATOM 727 NE ARG A 50 -8.625 -5.819 2.853 1.00 0.00 N ATOM 728 CZ ARG A 50 -9.135 -6.935 2.345 1.00 0.00 C ATOM 729 NH1 ARG A 50 -8.785 -7.335 1.130 1.00 0.00 N ATOM 730 NH2 ARG A 50 -9.997 -7.655 3.052 1.00 0.00 N ATOM 0 H ARG A 50 -11.669 -2.253 0.619 1.00 0.00 H new ATOM 0 HA ARG A 50 -10.328 -3.899 2.626 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.944 -2.273 0.486 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -8.215 -2.435 2.071 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -9.102 -4.887 0.544 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -7.570 -4.118 0.176 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -6.837 -5.576 1.794 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -7.264 -4.230 2.832 1.00 0.00 H new ATOM 0 HE ARG A 50 -8.915 -5.540 3.790 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -8.122 -6.785 0.583 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -9.178 -8.193 0.742 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -10.269 -7.351 3.987 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -10.388 -8.512 2.660 1.00 0.00 H new ATOM 744 N THR A 51 -10.130 -1.859 4.125 1.00 0.00 N ATOM 745 CA THR A 51 -10.321 -0.756 5.059 1.00 0.00 C ATOM 746 C THR A 51 -9.021 0.009 5.280 1.00 0.00 C ATOM 747 O THR A 51 -7.985 -0.336 4.714 1.00 0.00 O ATOM 748 CB THR A 51 -10.846 -1.256 6.419 1.00 0.00 C ATOM 749 OG1 THR A 51 -9.841 -2.035 7.076 1.00 0.00 O ATOM 750 CG2 THR A 51 -12.105 -2.091 6.238 1.00 0.00 C ATOM 0 H THR A 51 -9.660 -2.672 4.523 1.00 0.00 H new ATOM 0 HA THR A 51 -11.060 -0.090 4.614 1.00 0.00 H new ATOM 0 HB THR A 51 -11.089 -0.388 7.032 1.00 0.00 H new ATOM 0 HG1 THR A 51 -10.182 -2.347 7.940 1.00 0.00 H new ATOM 0 HG21 THR A 51 -12.458 -2.433 7.211 1.00 0.00 H new ATOM 0 HG22 THR A 51 -12.878 -1.486 5.764 1.00 0.00 H new ATOM 0 HG23 THR A 51 -11.883 -2.953 5.609 1.00 0.00 H new ATOM 758 N GLN A 52 -9.084 1.048 6.106 1.00 0.00 N ATOM 759 CA GLN A 52 -7.911 1.861 6.401 1.00 0.00 C ATOM 760 C GLN A 52 -6.785 1.006 6.973 1.00 0.00 C ATOM 761 O GLN A 52 -5.696 0.935 6.404 1.00 0.00 O ATOM 762 CB GLN A 52 -8.271 2.976 7.385 1.00 0.00 C ATOM 763 CG GLN A 52 -9.239 4.001 6.816 1.00 0.00 C ATOM 764 CD GLN A 52 -10.689 3.623 7.044 1.00 0.00 C ATOM 765 OE1 GLN A 52 -11.005 2.838 7.939 1.00 0.00 O ATOM 766 NE2 GLN A 52 -11.581 4.181 6.233 1.00 0.00 N ATOM 0 H GLN A 52 -9.935 1.346 6.583 1.00 0.00 H new ATOM 0 HA GLN A 52 -7.566 2.307 5.468 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -8.709 2.533 8.279 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -7.358 3.484 7.695 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -9.044 4.972 7.272 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -9.060 4.110 5.746 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -11.275 4.826 5.505 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -12.572 3.964 6.339 1.00 0.00 H new ATOM 775 N ASP A 53 -7.056 0.359 8.101 1.00 0.00 N ATOM 776 CA ASP A 53 -6.065 -0.492 8.751 1.00 0.00 C ATOM 777 C ASP A 53 -5.445 -1.464 7.751 1.00 0.00 C ATOM 778 O ASP A 53 -4.250 -1.395 7.465 1.00 0.00 O ATOM 779 CB ASP A 53 -6.705 -1.267 9.904 1.00 0.00 C ATOM 780 CG ASP A 53 -7.523 -0.375 10.817 1.00 0.00 C ATOM 781 OD1 ASP A 53 -6.998 0.674 11.246 1.00 0.00 O ATOM 782 OD2 ASP A 53 -8.687 -0.726 11.104 1.00 0.00 O ATOM 0 H ASP A 53 -7.953 0.407 8.584 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.276 0.147 9.147 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -7.344 -2.052 9.500 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -5.925 -1.759 10.485 1.00 0.00 H new ATOM 787 N GLU A 54 -6.265 -2.368 7.225 1.00 0.00 N ATOM 788 CA GLU A 54 -5.796 -3.354 6.259 1.00 0.00 C ATOM 789 C GLU A 54 -4.893 -2.705 5.213 1.00 0.00 C ATOM 790 O GLU A 54 -3.741 -3.102 5.040 1.00 0.00 O ATOM 791 CB GLU A 54 -6.982 -4.034 5.573 1.00 0.00 C ATOM 792 CG GLU A 54 -7.756 -4.972 6.484 1.00 0.00 C ATOM 793 CD GLU A 54 -7.152 -6.361 6.541 1.00 0.00 C ATOM 794 OE1 GLU A 54 -6.723 -6.866 5.482 1.00 0.00 O ATOM 795 OE2 GLU A 54 -7.108 -6.944 7.645 1.00 0.00 O ATOM 0 H GLU A 54 -7.257 -2.438 7.452 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.218 -4.105 6.798 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.659 -3.269 5.194 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.620 -4.595 4.711 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -7.787 -4.552 7.489 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -8.786 -5.042 6.136 1.00 0.00 H new ATOM 802 N CYS A 55 -5.426 -1.705 4.520 1.00 0.00 N ATOM 803 CA CYS A 55 -4.671 -1.001 3.490 1.00 0.00 C ATOM 804 C CYS A 55 -3.283 -0.621 3.997 1.00 0.00 C ATOM 805 O CYS A 55 -2.283 -0.820 3.307 1.00 0.00 O ATOM 806 CB CYS A 55 -5.424 0.253 3.042 1.00 0.00 C ATOM 807 SG CYS A 55 -6.945 -0.088 2.125 1.00 0.00 S ATOM 0 H CYS A 55 -6.378 -1.364 4.653 1.00 0.00 H new ATOM 0 HA CYS A 55 -4.556 -1.671 2.638 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.668 0.851 3.920 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -4.764 0.857 2.419 1.00 0.00 H new ATOM 0 HG CYS A 55 -7.932 -0.231 2.959 1.00 0.00 H new ATOM 813 N ILE A 56 -3.231 -0.072 5.206 1.00 0.00 N ATOM 814 CA ILE A 56 -1.967 0.336 5.806 1.00 0.00 C ATOM 815 C ILE A 56 -0.990 -0.832 5.878 1.00 0.00 C ATOM 816 O ILE A 56 0.081 -0.799 5.270 1.00 0.00 O ATOM 817 CB ILE A 56 -2.173 0.906 7.221 1.00 0.00 C ATOM 818 CG1 ILE A 56 -3.071 2.144 7.171 1.00 0.00 C ATOM 819 CG2 ILE A 56 -0.832 1.244 7.857 1.00 0.00 C ATOM 820 CD1 ILE A 56 -3.843 2.383 8.450 1.00 0.00 C ATOM 0 H ILE A 56 -4.050 0.100 5.789 1.00 0.00 H new ATOM 0 HA ILE A 56 -1.552 1.115 5.167 1.00 0.00 H new ATOM 0 HB ILE A 56 -2.663 0.149 7.833 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -2.458 3.019 6.958 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -3.775 2.039 6.345 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -0.995 1.646 8.857 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -0.223 0.342 7.923 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -0.317 1.986 7.247 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -4.458 3.277 8.342 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.483 1.525 8.655 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -3.145 2.520 9.276 1.00 0.00 H new ATOM 832 N LEU A 57 -1.367 -1.866 6.622 1.00 0.00 N ATOM 833 CA LEU A 57 -0.525 -3.048 6.773 1.00 0.00 C ATOM 834 C LEU A 57 0.173 -3.390 5.460 1.00 0.00 C ATOM 835 O LEU A 57 1.396 -3.294 5.352 1.00 0.00 O ATOM 836 CB LEU A 57 -1.362 -4.238 7.243 1.00 0.00 C ATOM 837 CG LEU A 57 -2.155 -4.033 8.535 1.00 0.00 C ATOM 838 CD1 LEU A 57 -2.989 -5.265 8.851 1.00 0.00 C ATOM 839 CD2 LEU A 57 -1.218 -3.710 9.690 1.00 0.00 C ATOM 0 H LEU A 57 -2.250 -1.910 7.130 1.00 0.00 H new ATOM 0 HA LEU A 57 0.236 -2.829 7.522 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.061 -4.501 6.449 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.699 -5.092 7.379 1.00 0.00 H new ATOM 0 HG LEU A 57 -2.830 -3.189 8.394 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.546 -5.101 9.773 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.686 -5.452 8.034 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.333 -6.127 8.972 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -1.799 -3.567 10.601 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -0.518 -4.533 9.832 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -0.665 -2.798 9.466 1.00 0.00 H new ATOM 851 N HIS A 58 -0.612 -3.787 4.464 1.00 0.00 N ATOM 852 CA HIS A 58 -0.069 -4.140 3.157 1.00 0.00 C ATOM 853 C HIS A 58 1.061 -3.194 2.764 1.00 0.00 C ATOM 854 O HIS A 58 2.102 -3.626 2.268 1.00 0.00 O ATOM 855 CB HIS A 58 -1.171 -4.104 2.097 1.00 0.00 C ATOM 856 CG HIS A 58 -0.846 -4.896 0.868 1.00 0.00 C ATOM 857 ND1 HIS A 58 -0.161 -6.093 0.903 1.00 0.00 N ATOM 858 CD2 HIS A 58 -1.117 -4.657 -0.436 1.00 0.00 C ATOM 859 CE1 HIS A 58 -0.023 -6.555 -0.327 1.00 0.00 C ATOM 860 NE2 HIS A 58 -0.595 -5.702 -1.158 1.00 0.00 N ATOM 0 H HIS A 58 -1.626 -3.872 4.537 1.00 0.00 H new ATOM 0 HA HIS A 58 0.333 -5.151 3.219 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.095 -4.486 2.532 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -1.357 -3.068 1.813 1.00 0.00 H new ATOM 0 HD1 HIS A 58 0.185 -6.550 1.747 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -1.645 -3.804 -0.835 1.00 0.00 H new ATOM 0 HE1 HIS A 58 0.473 -7.473 -0.606 1.00 0.00 H new ATOM 869 N PHE A 59 0.850 -1.901 2.989 1.00 0.00 N ATOM 870 CA PHE A 59 1.850 -0.894 2.657 1.00 0.00 C ATOM 871 C PHE A 59 3.060 -1.003 3.581 1.00 0.00 C ATOM 872 O PHE A 59 4.201 -1.071 3.124 1.00 0.00 O ATOM 873 CB PHE A 59 1.245 0.508 2.754 1.00 0.00 C ATOM 874 CG PHE A 59 2.269 1.592 2.930 1.00 0.00 C ATOM 875 CD1 PHE A 59 2.983 2.072 1.844 1.00 0.00 C ATOM 876 CD2 PHE A 59 2.518 2.132 4.182 1.00 0.00 C ATOM 877 CE1 PHE A 59 3.927 3.070 2.003 1.00 0.00 C ATOM 878 CE2 PHE A 59 3.460 3.130 4.347 1.00 0.00 C ATOM 879 CZ PHE A 59 4.166 3.599 3.256 1.00 0.00 C ATOM 0 H PHE A 59 -0.005 -1.526 3.400 1.00 0.00 H new ATOM 0 HA PHE A 59 2.180 -1.070 1.633 1.00 0.00 H new ATOM 0 HB2 PHE A 59 0.667 0.709 1.852 1.00 0.00 H new ATOM 0 HB3 PHE A 59 0.549 0.537 3.592 1.00 0.00 H new ATOM 0 HD1 PHE A 59 2.800 1.662 0.862 1.00 0.00 H new ATOM 0 HD2 PHE A 59 1.970 1.769 5.039 1.00 0.00 H new ATOM 0 HE1 PHE A 59 4.477 3.435 1.148 1.00 0.00 H new ATOM 0 HE2 PHE A 59 3.644 3.543 5.328 1.00 0.00 H new ATOM 0 HZ PHE A 59 4.903 4.378 3.383 1.00 0.00 H new ATOM 889 N LEU A 60 2.801 -1.019 4.884 1.00 0.00 N ATOM 890 CA LEU A 60 3.868 -1.120 5.875 1.00 0.00 C ATOM 891 C LEU A 60 4.876 -2.195 5.482 1.00 0.00 C ATOM 892 O LEU A 60 6.083 -2.016 5.644 1.00 0.00 O ATOM 893 CB LEU A 60 3.283 -1.432 7.253 1.00 0.00 C ATOM 894 CG LEU A 60 2.660 -0.252 8.001 1.00 0.00 C ATOM 895 CD1 LEU A 60 1.739 -0.746 9.105 1.00 0.00 C ATOM 896 CD2 LEU A 60 3.745 0.649 8.573 1.00 0.00 C ATOM 0 H LEU A 60 1.862 -0.963 5.279 1.00 0.00 H new ATOM 0 HA LEU A 60 4.385 -0.161 5.915 1.00 0.00 H new ATOM 0 HB2 LEU A 60 2.523 -2.205 7.136 1.00 0.00 H new ATOM 0 HB3 LEU A 60 4.073 -1.854 7.874 1.00 0.00 H new ATOM 0 HG LEU A 60 2.067 0.329 7.295 1.00 0.00 H new ATOM 0 HD11 LEU A 60 1.305 0.107 9.626 1.00 0.00 H new ATOM 0 HD12 LEU A 60 0.942 -1.350 8.671 1.00 0.00 H new ATOM 0 HD13 LEU A 60 2.309 -1.351 9.811 1.00 0.00 H new ATOM 0 HD21 LEU A 60 3.284 1.483 9.102 1.00 0.00 H new ATOM 0 HD22 LEU A 60 4.364 0.078 9.265 1.00 0.00 H new ATOM 0 HD23 LEU A 60 4.365 1.032 7.762 1.00 0.00 H new