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 35 MET CE :methyl 146:sc= -3.17! (180deg=-4.76!) USER MOD Set 1.2: A 36 TYR OH : rot 180:sc= 0.0119 USER MOD Set 1.3: A 42 LYS NZ :NH3+ -145:sc= 0.0134 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.443 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= -5.02! C(o=-5!,f=-6.3!) USER MOD Single : A 44 SER OG : rot -70:sc= 0.842 USER MOD Single : A 46 HIS : no HE2:sc= -6.62! C(o=-6.6!,f=-7.5!) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.268 USER MOD Single : A 52 GLN : amide:sc= 0 K(o=0,f=-1.9!) USER MOD Single : A 55 CYS SG : rot 73:sc= -1.74 USER MOD Single : A 58 HIS :FLIP no HD1:sc= -0.0397 F(o=-1.6!,f=-0.04) USER MOD ----------------------------------------------------------------- ATOM 272 N THR A 22 -4.248 -9.487 -3.173 1.00 0.00 N ATOM 273 CA THR A 22 -3.915 -9.971 -4.506 1.00 0.00 C ATOM 274 C THR A 22 -2.932 -9.035 -5.201 1.00 0.00 C ATOM 275 O THR A 22 -2.733 -7.900 -4.770 1.00 0.00 O ATOM 276 CB THR A 22 -5.173 -10.118 -5.382 1.00 0.00 C ATOM 277 OG1 THR A 22 -5.858 -8.863 -5.470 1.00 0.00 O ATOM 278 CG2 THR A 22 -6.109 -11.173 -4.812 1.00 0.00 C ATOM 0 HA THR A 22 -3.453 -10.950 -4.380 1.00 0.00 H new ATOM 0 HB THR A 22 -4.861 -10.432 -6.378 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.656 -8.964 -6.030 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.990 -11.259 -5.448 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.594 -12.133 -4.773 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.414 -10.884 -3.806 1.00 0.00 H new ATOM 286 N GLU A 23 -2.322 -9.519 -6.279 1.00 0.00 N ATOM 287 CA GLU A 23 -1.360 -8.724 -7.033 1.00 0.00 C ATOM 288 C GLU A 23 -2.000 -7.435 -7.542 1.00 0.00 C ATOM 289 O GLU A 23 -1.413 -6.358 -7.440 1.00 0.00 O ATOM 290 CB GLU A 23 -0.808 -9.531 -8.209 1.00 0.00 C ATOM 291 CG GLU A 23 -1.862 -9.908 -9.237 1.00 0.00 C ATOM 292 CD GLU A 23 -1.318 -10.810 -10.327 1.00 0.00 C ATOM 293 OE1 GLU A 23 -0.838 -10.279 -11.351 1.00 0.00 O ATOM 294 OE2 GLU A 23 -1.371 -12.046 -10.157 1.00 0.00 O ATOM 0 H GLU A 23 -2.477 -10.457 -6.649 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.540 -8.463 -6.364 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.025 -8.953 -8.699 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.342 -10.440 -7.828 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.690 -10.409 -8.736 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.264 -9.001 -9.688 1.00 0.00 H new ATOM 301 N GLN A 24 -3.205 -7.556 -8.089 1.00 0.00 N ATOM 302 CA GLN A 24 -3.923 -6.401 -8.615 1.00 0.00 C ATOM 303 C GLN A 24 -4.148 -5.357 -7.526 1.00 0.00 C ATOM 304 O GLN A 24 -3.900 -4.170 -7.730 1.00 0.00 O ATOM 305 CB GLN A 24 -5.265 -6.835 -9.207 1.00 0.00 C ATOM 306 CG GLN A 24 -5.843 -5.839 -10.199 1.00 0.00 C ATOM 307 CD GLN A 24 -5.262 -5.998 -11.591 1.00 0.00 C ATOM 308 OE1 GLN A 24 -4.153 -5.543 -11.869 1.00 0.00 O ATOM 309 NE2 GLN A 24 -6.011 -6.648 -12.474 1.00 0.00 N ATOM 0 H GLN A 24 -3.704 -8.441 -8.180 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.314 -5.954 -9.401 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.140 -7.798 -9.703 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.979 -6.984 -8.397 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.925 -5.963 -10.245 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.653 -4.826 -9.844 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.925 -7.009 -12.200 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.672 -6.787 -13.426 1.00 0.00 H new ATOM 318 N GLU A 25 -4.621 -5.809 -6.368 1.00 0.00 N ATOM 319 CA GLU A 25 -4.880 -4.913 -5.247 1.00 0.00 C ATOM 320 C GLU A 25 -3.643 -4.084 -4.916 1.00 0.00 C ATOM 321 O GLU A 25 -3.732 -2.876 -4.693 1.00 0.00 O ATOM 322 CB GLU A 25 -5.316 -5.712 -4.017 1.00 0.00 C ATOM 323 CG GLU A 25 -6.785 -6.102 -4.034 1.00 0.00 C ATOM 324 CD GLU A 25 -7.286 -6.545 -2.673 1.00 0.00 C ATOM 325 OE1 GLU A 25 -6.454 -6.973 -1.846 1.00 0.00 O ATOM 326 OE2 GLU A 25 -8.509 -6.466 -2.436 1.00 0.00 O ATOM 0 H GLU A 25 -4.832 -6.789 -6.182 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.684 -4.235 -5.535 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -4.710 -6.615 -3.947 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.115 -5.123 -3.122 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.378 -5.254 -4.377 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -6.935 -6.908 -4.752 1.00 0.00 H new ATOM 333 N THR A 26 -2.488 -4.741 -4.886 1.00 0.00 N ATOM 334 CA THR A 26 -1.233 -4.066 -4.581 1.00 0.00 C ATOM 335 C THR A 26 -1.116 -2.751 -5.343 1.00 0.00 C ATOM 336 O THR A 26 -1.007 -1.681 -4.742 1.00 0.00 O ATOM 337 CB THR A 26 -0.020 -4.954 -4.921 1.00 0.00 C ATOM 338 OG1 THR A 26 -0.173 -6.244 -4.319 1.00 0.00 O ATOM 339 CG2 THR A 26 1.272 -4.313 -4.439 1.00 0.00 C ATOM 0 H THR A 26 -2.396 -5.740 -5.069 1.00 0.00 H new ATOM 0 HA THR A 26 -1.236 -3.863 -3.510 1.00 0.00 H new ATOM 0 HB THR A 26 0.030 -5.063 -6.004 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.601 -6.803 -4.541 1.00 0.00 H new ATOM 0 HG21 THR A 26 2.114 -4.958 -4.690 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.400 -3.344 -4.922 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.229 -4.176 -3.358 1.00 0.00 H new ATOM 347 N LEU A 27 -1.140 -2.837 -6.668 1.00 0.00 N ATOM 348 CA LEU A 27 -1.037 -1.653 -7.514 1.00 0.00 C ATOM 349 C LEU A 27 -1.982 -0.556 -7.032 1.00 0.00 C ATOM 350 O LEU A 27 -1.575 0.592 -6.848 1.00 0.00 O ATOM 351 CB LEU A 27 -1.352 -2.011 -8.967 1.00 0.00 C ATOM 352 CG LEU A 27 -0.279 -2.809 -9.709 1.00 0.00 C ATOM 353 CD1 LEU A 27 -0.474 -4.300 -9.486 1.00 0.00 C ATOM 354 CD2 LEU A 27 -0.304 -2.482 -11.195 1.00 0.00 C ATOM 0 H LEU A 27 -1.230 -3.714 -7.180 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.015 -1.280 -7.452 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.280 -2.582 -8.987 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.535 -1.088 -9.516 1.00 0.00 H new ATOM 0 HG LEU A 27 0.696 -2.528 -9.312 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.298 -4.852 -10.021 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.405 -4.521 -8.421 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.455 -4.598 -9.856 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.466 -3.059 -11.707 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.281 -2.735 -11.607 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.115 -1.418 -11.337 1.00 0.00 H new ATOM 366 N LEU A 28 -3.243 -0.918 -6.827 1.00 0.00 N ATOM 367 CA LEU A 28 -4.246 0.035 -6.363 1.00 0.00 C ATOM 368 C LEU A 28 -3.758 0.782 -5.127 1.00 0.00 C ATOM 369 O LEU A 28 -3.697 2.012 -5.115 1.00 0.00 O ATOM 370 CB LEU A 28 -5.558 -0.688 -6.051 1.00 0.00 C ATOM 371 CG LEU A 28 -6.459 -0.990 -7.249 1.00 0.00 C ATOM 372 CD1 LEU A 28 -7.571 -1.949 -6.853 1.00 0.00 C ATOM 373 CD2 LEU A 28 -7.040 0.296 -7.818 1.00 0.00 C ATOM 0 H LEU A 28 -3.596 -1.864 -6.974 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.417 0.760 -7.158 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.322 -1.628 -5.553 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.122 -0.084 -5.340 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.855 -1.465 -8.022 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.202 -2.152 -7.718 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.136 -2.882 -6.494 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.173 -1.501 -6.062 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.678 0.061 -8.670 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.629 0.800 -7.051 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.230 0.950 -8.141 1.00 0.00 H new ATOM 385 N LEU A 29 -3.408 0.031 -4.088 1.00 0.00 N ATOM 386 CA LEU A 29 -2.922 0.622 -2.846 1.00 0.00 C ATOM 387 C LEU A 29 -1.903 1.721 -3.128 1.00 0.00 C ATOM 388 O LEU A 29 -1.984 2.816 -2.570 1.00 0.00 O ATOM 389 CB LEU A 29 -2.295 -0.454 -1.957 1.00 0.00 C ATOM 390 CG LEU A 29 -1.994 -0.042 -0.516 1.00 0.00 C ATOM 391 CD1 LEU A 29 -3.198 -0.304 0.376 1.00 0.00 C ATOM 392 CD2 LEU A 29 -0.771 -0.782 0.006 1.00 0.00 C ATOM 0 H LEU A 29 -3.452 -0.988 -4.081 1.00 0.00 H new ATOM 0 HA LEU A 29 -3.772 1.064 -2.326 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.964 -1.314 -1.936 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.366 -0.784 -2.421 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.781 1.027 -0.501 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.966 -0.005 1.398 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -4.051 0.271 0.015 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.442 -1.366 0.355 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.572 -0.476 1.033 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.955 -1.856 -0.024 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.091 -0.545 -0.617 1.00 0.00 H new ATOM 404 N LEU A 30 -0.946 1.424 -4.000 1.00 0.00 N ATOM 405 CA LEU A 30 0.088 2.388 -4.359 1.00 0.00 C ATOM 406 C LEU A 30 -0.530 3.686 -4.870 1.00 0.00 C ATOM 407 O LEU A 30 -0.250 4.764 -4.349 1.00 0.00 O ATOM 408 CB LEU A 30 1.015 1.798 -5.424 1.00 0.00 C ATOM 409 CG LEU A 30 2.175 0.947 -4.907 1.00 0.00 C ATOM 410 CD1 LEU A 30 2.860 0.224 -6.056 1.00 0.00 C ATOM 411 CD2 LEU A 30 3.172 1.809 -4.146 1.00 0.00 C ATOM 0 H LEU A 30 -0.865 0.523 -4.472 1.00 0.00 H new ATOM 0 HA LEU A 30 0.668 2.611 -3.464 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.416 1.188 -6.100 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.426 2.617 -6.013 1.00 0.00 H new ATOM 0 HG LEU A 30 1.775 0.200 -4.222 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.683 -0.377 -5.669 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.142 -0.425 -6.557 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.247 0.954 -6.767 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.991 1.186 -3.785 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.567 2.580 -4.808 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.674 2.279 -3.298 1.00 0.00 H new ATOM 423 N GLU A 31 -1.375 3.571 -5.890 1.00 0.00 N ATOM 424 CA GLU A 31 -2.034 4.736 -6.469 1.00 0.00 C ATOM 425 C GLU A 31 -2.595 5.643 -5.378 1.00 0.00 C ATOM 426 O GLU A 31 -2.173 6.790 -5.231 1.00 0.00 O ATOM 427 CB GLU A 31 -3.158 4.298 -7.411 1.00 0.00 C ATOM 428 CG GLU A 31 -3.452 5.299 -8.515 1.00 0.00 C ATOM 429 CD GLU A 31 -2.480 5.190 -9.675 1.00 0.00 C ATOM 430 OE1 GLU A 31 -1.328 4.765 -9.446 1.00 0.00 O ATOM 431 OE2 GLU A 31 -2.873 5.529 -10.811 1.00 0.00 O ATOM 0 H GLU A 31 -1.619 2.685 -6.332 1.00 0.00 H new ATOM 0 HA GLU A 31 -1.291 5.296 -7.036 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -2.891 3.342 -7.861 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -4.065 4.135 -6.829 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -4.467 5.144 -8.880 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.412 6.308 -8.106 1.00 0.00 H new ATOM 438 N ALA A 32 -3.548 5.120 -4.614 1.00 0.00 N ATOM 439 CA ALA A 32 -4.166 5.880 -3.535 1.00 0.00 C ATOM 440 C ALA A 32 -3.117 6.392 -2.553 1.00 0.00 C ATOM 441 O ALA A 32 -3.231 7.500 -2.028 1.00 0.00 O ATOM 442 CB ALA A 32 -5.197 5.028 -2.811 1.00 0.00 C ATOM 0 H ALA A 32 -3.909 4.172 -4.723 1.00 0.00 H new ATOM 0 HA ALA A 32 -4.668 6.743 -3.974 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.650 5.609 -2.008 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.970 4.716 -3.514 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.711 4.147 -2.392 1.00 0.00 H new ATOM 448 N LEU A 33 -2.096 5.578 -2.309 1.00 0.00 N ATOM 449 CA LEU A 33 -1.026 5.948 -1.389 1.00 0.00 C ATOM 450 C LEU A 33 -0.326 7.222 -1.852 1.00 0.00 C ATOM 451 O LEU A 33 0.326 7.904 -1.062 1.00 0.00 O ATOM 452 CB LEU A 33 -0.012 4.809 -1.271 1.00 0.00 C ATOM 453 CG LEU A 33 -0.282 3.780 -0.173 1.00 0.00 C ATOM 454 CD1 LEU A 33 0.660 2.594 -0.309 1.00 0.00 C ATOM 455 CD2 LEU A 33 -0.144 4.418 1.202 1.00 0.00 C ATOM 0 H LEU A 33 -1.986 4.658 -2.735 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.469 6.134 -0.411 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.031 4.287 -2.227 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.973 5.243 -1.100 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.305 3.420 -0.283 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.453 1.872 0.481 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.512 2.121 -1.280 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.691 2.937 -0.226 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.340 3.671 1.971 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.867 4.807 1.323 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.860 5.234 1.298 1.00 0.00 H new ATOM 467 N GLU A 34 -0.469 7.536 -3.135 1.00 0.00 N ATOM 468 CA GLU A 34 0.149 8.729 -3.702 1.00 0.00 C ATOM 469 C GLU A 34 -0.780 9.934 -3.579 1.00 0.00 C ATOM 470 O GLU A 34 -0.329 11.058 -3.361 1.00 0.00 O ATOM 471 CB GLU A 34 0.508 8.496 -5.171 1.00 0.00 C ATOM 472 CG GLU A 34 1.741 7.630 -5.367 1.00 0.00 C ATOM 473 CD GLU A 34 1.961 7.248 -6.818 1.00 0.00 C ATOM 474 OE1 GLU A 34 2.398 8.119 -7.600 1.00 0.00 O ATOM 475 OE2 GLU A 34 1.697 6.080 -7.171 1.00 0.00 O ATOM 0 H GLU A 34 -1.007 6.982 -3.801 1.00 0.00 H new ATOM 0 HA GLU A 34 1.061 8.936 -3.141 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -0.338 8.027 -5.673 1.00 0.00 H new ATOM 0 HB3 GLU A 34 0.671 9.460 -5.654 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.617 8.163 -4.999 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.644 6.725 -4.768 1.00 0.00 H new ATOM 482 N MET A 35 -2.078 9.689 -3.720 1.00 0.00 N ATOM 483 CA MET A 35 -3.071 10.753 -3.624 1.00 0.00 C ATOM 484 C MET A 35 -3.602 10.874 -2.199 1.00 0.00 C ATOM 485 O MET A 35 -3.469 11.920 -1.564 1.00 0.00 O ATOM 486 CB MET A 35 -4.227 10.490 -4.591 1.00 0.00 C ATOM 487 CG MET A 35 -3.807 10.485 -6.052 1.00 0.00 C ATOM 488 SD MET A 35 -4.896 9.483 -7.084 1.00 0.00 S ATOM 489 CE MET A 35 -6.496 9.916 -6.407 1.00 0.00 C ATOM 0 H MET A 35 -2.467 8.764 -3.901 1.00 0.00 H new ATOM 0 HA MET A 35 -2.588 11.692 -3.894 1.00 0.00 H new ATOM 0 HB2 MET A 35 -4.681 9.529 -4.349 1.00 0.00 H new ATOM 0 HB3 MET A 35 -4.993 11.251 -4.444 1.00 0.00 H new ATOM 0 HG2 MET A 35 -3.798 11.508 -6.427 1.00 0.00 H new ATOM 0 HG3 MET A 35 -2.788 10.107 -6.132 1.00 0.00 H new ATOM 0 HE1 MET A 35 -7.240 9.915 -7.203 1.00 0.00 H new ATOM 0 HE2 MET A 35 -6.778 9.188 -5.646 1.00 0.00 H new ATOM 0 HE3 MET A 35 -6.445 10.908 -5.959 1.00 0.00 H new ATOM 499 N TYR A 36 -4.204 9.798 -1.704 1.00 0.00 N ATOM 500 CA TYR A 36 -4.758 9.785 -0.355 1.00 0.00 C ATOM 501 C TYR A 36 -3.743 9.241 0.645 1.00 0.00 C ATOM 502 O TYR A 36 -4.109 8.632 1.651 1.00 0.00 O ATOM 503 CB TYR A 36 -6.034 8.943 -0.313 1.00 0.00 C ATOM 504 CG TYR A 36 -6.878 9.060 -1.562 1.00 0.00 C ATOM 505 CD1 TYR A 36 -6.954 10.257 -2.263 1.00 0.00 C ATOM 506 CD2 TYR A 36 -7.602 7.975 -2.040 1.00 0.00 C ATOM 507 CE1 TYR A 36 -7.724 10.370 -3.404 1.00 0.00 C ATOM 508 CE2 TYR A 36 -8.374 8.077 -3.181 1.00 0.00 C ATOM 509 CZ TYR A 36 -8.432 9.277 -3.860 1.00 0.00 C ATOM 510 OH TYR A 36 -9.201 9.384 -4.996 1.00 0.00 O ATOM 0 H TYR A 36 -4.321 8.924 -2.216 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.999 10.811 -0.079 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.765 7.897 -0.163 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.630 9.245 0.548 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -6.401 11.115 -1.909 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -7.561 7.035 -1.510 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -7.772 11.309 -3.936 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -8.929 7.223 -3.540 1.00 0.00 H new ATOM 0 HH TYR A 36 -9.633 8.524 -5.181 1.00 0.00 H new ATOM 520 N LYS A 37 -2.464 9.466 0.362 1.00 0.00 N ATOM 521 CA LYS A 37 -1.393 9.001 1.236 1.00 0.00 C ATOM 522 C LYS A 37 -1.818 9.069 2.699 1.00 0.00 C ATOM 523 O LYS A 37 -1.998 8.040 3.351 1.00 0.00 O ATOM 524 CB LYS A 37 -0.131 9.840 1.021 1.00 0.00 C ATOM 525 CG LYS A 37 1.075 9.333 1.792 1.00 0.00 C ATOM 526 CD LYS A 37 2.085 10.441 2.039 1.00 0.00 C ATOM 527 CE LYS A 37 3.414 9.885 2.525 1.00 0.00 C ATOM 528 NZ LYS A 37 3.465 9.787 4.010 1.00 0.00 N ATOM 0 H LYS A 37 -2.144 9.968 -0.466 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.178 7.962 0.986 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.108 9.855 -0.042 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.334 10.869 1.317 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.750 8.917 2.745 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.549 8.524 1.236 1.00 0.00 H new ATOM 0 HD2 LYS A 37 2.240 11.005 1.119 1.00 0.00 H new ATOM 0 HD3 LYS A 37 1.689 11.138 2.778 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.576 8.899 2.090 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.225 10.524 2.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.387 9.404 4.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 3.336 10.732 4.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 2.707 9.157 4.343 1.00 0.00 H new ATOM 542 N ASP A 38 -1.977 10.285 3.209 1.00 0.00 N ATOM 543 CA ASP A 38 -2.383 10.486 4.595 1.00 0.00 C ATOM 544 C ASP A 38 -3.854 10.131 4.788 1.00 0.00 C ATOM 545 O ASP A 38 -4.210 9.397 5.710 1.00 0.00 O ATOM 546 CB ASP A 38 -2.136 11.936 5.016 1.00 0.00 C ATOM 547 CG ASP A 38 -2.640 12.931 3.989 1.00 0.00 C ATOM 548 OD1 ASP A 38 -2.200 12.854 2.824 1.00 0.00 O ATOM 549 OD2 ASP A 38 -3.474 13.787 4.352 1.00 0.00 O ATOM 0 H ASP A 38 -1.831 11.147 2.683 1.00 0.00 H new ATOM 0 HA ASP A 38 -1.784 9.826 5.222 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -2.628 12.123 5.971 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -1.068 12.089 5.172 1.00 0.00 H new ATOM 554 N ASP A 39 -4.704 10.657 3.912 1.00 0.00 N ATOM 555 CA ASP A 39 -6.137 10.396 3.985 1.00 0.00 C ATOM 556 C ASP A 39 -6.430 8.914 3.774 1.00 0.00 C ATOM 557 O ASP A 39 -6.910 8.512 2.714 1.00 0.00 O ATOM 558 CB ASP A 39 -6.883 11.230 2.943 1.00 0.00 C ATOM 559 CG ASP A 39 -6.570 12.710 3.055 1.00 0.00 C ATOM 560 OD1 ASP A 39 -6.485 13.214 4.194 1.00 0.00 O ATOM 561 OD2 ASP A 39 -6.410 13.363 2.003 1.00 0.00 O ATOM 0 H ASP A 39 -4.425 11.267 3.143 1.00 0.00 H new ATOM 0 HA ASP A 39 -6.483 10.679 4.979 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -6.619 10.880 1.945 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -7.956 11.078 3.061 1.00 0.00 H new ATOM 566 N TRP A 40 -6.138 8.108 4.788 1.00 0.00 N ATOM 567 CA TRP A 40 -6.370 6.670 4.712 1.00 0.00 C ATOM 568 C TRP A 40 -7.845 6.368 4.469 1.00 0.00 C ATOM 569 O TRP A 40 -8.190 5.342 3.886 1.00 0.00 O ATOM 570 CB TRP A 40 -5.903 5.988 5.999 1.00 0.00 C ATOM 571 CG TRP A 40 -4.425 6.096 6.225 1.00 0.00 C ATOM 572 CD1 TRP A 40 -3.783 6.983 7.041 1.00 0.00 C ATOM 573 CD2 TRP A 40 -3.406 5.289 5.626 1.00 0.00 C ATOM 574 NE1 TRP A 40 -2.426 6.776 6.985 1.00 0.00 N ATOM 575 CE2 TRP A 40 -2.169 5.741 6.125 1.00 0.00 C ATOM 576 CE3 TRP A 40 -3.417 4.227 4.718 1.00 0.00 C ATOM 577 CZ2 TRP A 40 -0.958 5.169 5.744 1.00 0.00 C ATOM 578 CZ3 TRP A 40 -2.215 3.659 4.340 1.00 0.00 C ATOM 579 CH2 TRP A 40 -0.999 4.130 4.853 1.00 0.00 C ATOM 0 H TRP A 40 -5.740 8.425 5.672 1.00 0.00 H new ATOM 0 HA TRP A 40 -5.795 6.279 3.873 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -6.426 6.430 6.847 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -6.182 4.935 5.966 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -4.270 7.736 7.642 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.724 7.307 7.500 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -4.349 3.856 4.318 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.020 5.532 6.137 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.213 2.839 3.638 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.076 3.665 4.540 1.00 0.00 H new ATOM 590 N ASN A 41 -8.711 7.270 4.920 1.00 0.00 N ATOM 591 CA ASN A 41 -10.149 7.099 4.752 1.00 0.00 C ATOM 592 C ASN A 41 -10.484 6.686 3.322 1.00 0.00 C ATOM 593 O ASN A 41 -11.150 5.675 3.095 1.00 0.00 O ATOM 594 CB ASN A 41 -10.883 8.395 5.105 1.00 0.00 C ATOM 595 CG ASN A 41 -10.882 9.390 3.960 1.00 0.00 C ATOM 596 OD1 ASN A 41 -11.734 9.334 3.074 1.00 0.00 O ATOM 597 ND2 ASN A 41 -9.921 10.307 3.975 1.00 0.00 N ATOM 0 H ASN A 41 -8.442 8.126 5.404 1.00 0.00 H new ATOM 0 HA ASN A 41 -10.477 6.308 5.427 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -11.912 8.163 5.381 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -10.414 8.849 5.978 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -9.869 11.003 3.231 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -9.236 10.315 4.730 1.00 0.00 H new ATOM 604 N LYS A 42 -10.017 7.473 2.359 1.00 0.00 N ATOM 605 CA LYS A 42 -10.264 7.190 0.950 1.00 0.00 C ATOM 606 C LYS A 42 -9.371 6.056 0.459 1.00 0.00 C ATOM 607 O LYS A 42 -9.790 5.227 -0.350 1.00 0.00 O ATOM 608 CB LYS A 42 -10.025 8.444 0.107 1.00 0.00 C ATOM 609 CG LYS A 42 -11.274 9.280 -0.109 1.00 0.00 C ATOM 610 CD LYS A 42 -12.044 8.827 -1.338 1.00 0.00 C ATOM 611 CE LYS A 42 -11.571 9.550 -2.590 1.00 0.00 C ATOM 612 NZ LYS A 42 -12.170 8.972 -3.824 1.00 0.00 N ATOM 0 H LYS A 42 -9.464 8.313 2.529 1.00 0.00 H new ATOM 0 HA LYS A 42 -11.304 6.882 0.844 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.266 9.058 0.592 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -9.624 8.149 -0.862 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -11.916 9.210 0.769 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -10.996 10.328 -0.219 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -11.922 7.752 -1.469 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -13.108 9.011 -1.190 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -11.832 10.606 -2.520 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -10.484 9.494 -2.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -11.478 9.017 -4.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -12.433 7.981 -3.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -13.018 9.514 -4.085 1.00 0.00 H new ATOM 626 N VAL A 43 -8.137 6.023 0.953 1.00 0.00 N ATOM 627 CA VAL A 43 -7.185 4.989 0.566 1.00 0.00 C ATOM 628 C VAL A 43 -7.852 3.618 0.520 1.00 0.00 C ATOM 629 O VAL A 43 -7.491 2.769 -0.294 1.00 0.00 O ATOM 630 CB VAL A 43 -5.991 4.934 1.537 1.00 0.00 C ATOM 631 CG1 VAL A 43 -5.184 3.663 1.319 1.00 0.00 C ATOM 632 CG2 VAL A 43 -5.114 6.166 1.373 1.00 0.00 C ATOM 0 H VAL A 43 -7.773 6.701 1.622 1.00 0.00 H new ATOM 0 HA VAL A 43 -6.823 5.248 -0.429 1.00 0.00 H new ATOM 0 HB VAL A 43 -6.375 4.922 2.557 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.344 3.641 2.014 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -5.820 2.794 1.491 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.809 3.641 0.296 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.275 6.110 2.067 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.737 6.211 0.351 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -5.700 7.061 1.583 1.00 0.00 H new ATOM 642 N SER A 44 -8.827 3.411 1.399 1.00 0.00 N ATOM 643 CA SER A 44 -9.543 2.141 1.461 1.00 0.00 C ATOM 644 C SER A 44 -10.523 2.014 0.299 1.00 0.00 C ATOM 645 O SER A 44 -10.440 1.079 -0.497 1.00 0.00 O ATOM 646 CB SER A 44 -10.290 2.018 2.790 1.00 0.00 C ATOM 647 OG SER A 44 -11.218 3.076 2.953 1.00 0.00 O ATOM 0 H SER A 44 -9.140 4.105 2.078 1.00 0.00 H new ATOM 0 HA SER A 44 -8.813 1.335 1.387 1.00 0.00 H new ATOM 0 HB2 SER A 44 -10.813 1.062 2.830 1.00 0.00 H new ATOM 0 HB3 SER A 44 -9.576 2.026 3.614 1.00 0.00 H new ATOM 0 HG SER A 44 -10.734 3.916 3.095 1.00 0.00 H new ATOM 653 N GLU A 45 -11.452 2.961 0.210 1.00 0.00 N ATOM 654 CA GLU A 45 -12.449 2.954 -0.854 1.00 0.00 C ATOM 655 C GLU A 45 -11.783 2.869 -2.224 1.00 0.00 C ATOM 656 O GLU A 45 -12.308 2.241 -3.144 1.00 0.00 O ATOM 657 CB GLU A 45 -13.320 4.209 -0.775 1.00 0.00 C ATOM 658 CG GLU A 45 -12.779 5.377 -1.582 1.00 0.00 C ATOM 659 CD GLU A 45 -13.083 5.255 -3.062 1.00 0.00 C ATOM 660 OE1 GLU A 45 -14.236 4.921 -3.406 1.00 0.00 O ATOM 661 OE2 GLU A 45 -12.167 5.494 -3.877 1.00 0.00 O ATOM 0 H GLU A 45 -11.535 3.742 0.861 1.00 0.00 H new ATOM 0 HA GLU A 45 -13.079 2.074 -0.721 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -14.323 3.968 -1.128 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -13.413 4.511 0.268 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -13.207 6.305 -1.202 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -11.700 5.442 -1.441 1.00 0.00 H new ATOM 668 N HIS A 46 -10.624 3.506 -2.352 1.00 0.00 N ATOM 669 CA HIS A 46 -9.885 3.503 -3.610 1.00 0.00 C ATOM 670 C HIS A 46 -9.655 2.078 -4.102 1.00 0.00 C ATOM 671 O HIS A 46 -9.874 1.771 -5.274 1.00 0.00 O ATOM 672 CB HIS A 46 -8.544 4.219 -3.439 1.00 0.00 C ATOM 673 CG HIS A 46 -7.674 4.159 -4.657 1.00 0.00 C ATOM 674 ND1 HIS A 46 -7.642 5.156 -5.609 1.00 0.00 N ATOM 675 CD2 HIS A 46 -6.799 3.214 -5.075 1.00 0.00 C ATOM 676 CE1 HIS A 46 -6.787 4.826 -6.560 1.00 0.00 C ATOM 677 NE2 HIS A 46 -6.262 3.652 -6.260 1.00 0.00 N ATOM 0 H HIS A 46 -10.176 4.031 -1.601 1.00 0.00 H new ATOM 0 HA HIS A 46 -10.480 4.033 -4.354 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.728 5.263 -3.185 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -8.010 3.776 -2.598 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -8.193 6.014 -5.583 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -6.567 2.288 -4.570 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.556 5.416 -7.435 1.00 0.00 H new ATOM 686 N VAL A 47 -9.211 1.209 -3.198 1.00 0.00 N ATOM 687 CA VAL A 47 -8.952 -0.184 -3.540 1.00 0.00 C ATOM 688 C VAL A 47 -10.223 -0.879 -4.015 1.00 0.00 C ATOM 689 O VAL A 47 -10.345 -1.241 -5.185 1.00 0.00 O ATOM 690 CB VAL A 47 -8.374 -0.958 -2.341 1.00 0.00 C ATOM 691 CG1 VAL A 47 -8.147 -2.417 -2.706 1.00 0.00 C ATOM 692 CG2 VAL A 47 -7.082 -0.313 -1.862 1.00 0.00 C ATOM 0 H VAL A 47 -9.024 1.446 -2.224 1.00 0.00 H new ATOM 0 HA VAL A 47 -8.220 -0.181 -4.348 1.00 0.00 H new ATOM 0 HB VAL A 47 -9.096 -0.920 -1.525 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -7.738 -2.948 -1.846 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -9.094 -2.871 -2.996 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -7.445 -2.479 -3.538 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -6.688 -0.873 -1.014 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -6.351 -0.317 -2.671 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -7.280 0.715 -1.557 1.00 0.00 H new ATOM 702 N GLY A 48 -11.168 -1.063 -3.098 1.00 0.00 N ATOM 703 CA GLY A 48 -12.419 -1.714 -3.443 1.00 0.00 C ATOM 704 C GLY A 48 -13.129 -2.283 -2.230 1.00 0.00 C ATOM 705 O GLY A 48 -14.016 -1.643 -1.665 1.00 0.00 O ATOM 0 H GLY A 48 -11.090 -0.773 -2.123 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.073 -0.998 -3.940 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -12.224 -2.516 -4.155 1.00 0.00 H new ATOM 709 N SER A 49 -12.740 -3.489 -1.830 1.00 0.00 N ATOM 710 CA SER A 49 -13.350 -4.147 -0.680 1.00 0.00 C ATOM 711 C SER A 49 -12.347 -4.286 0.461 1.00 0.00 C ATOM 712 O SER A 49 -12.270 -5.329 1.111 1.00 0.00 O ATOM 713 CB SER A 49 -13.882 -5.525 -1.077 1.00 0.00 C ATOM 714 OG SER A 49 -15.080 -5.413 -1.826 1.00 0.00 O ATOM 0 H SER A 49 -12.005 -4.031 -2.285 1.00 0.00 H new ATOM 0 HA SER A 49 -14.181 -3.530 -0.338 1.00 0.00 H new ATOM 0 HB2 SER A 49 -13.131 -6.053 -1.664 1.00 0.00 H new ATOM 0 HB3 SER A 49 -14.063 -6.120 -0.182 1.00 0.00 H new ATOM 0 HG SER A 49 -15.399 -6.307 -2.069 1.00 0.00 H new ATOM 720 N ARG A 50 -11.579 -3.227 0.698 1.00 0.00 N ATOM 721 CA ARG A 50 -10.580 -3.230 1.759 1.00 0.00 C ATOM 722 C ARG A 50 -10.833 -2.096 2.748 1.00 0.00 C ATOM 723 O ARG A 50 -11.302 -1.021 2.371 1.00 0.00 O ATOM 724 CB ARG A 50 -9.175 -3.101 1.167 1.00 0.00 C ATOM 725 CG ARG A 50 -8.748 -4.305 0.343 1.00 0.00 C ATOM 726 CD ARG A 50 -8.395 -5.489 1.229 1.00 0.00 C ATOM 727 NE ARG A 50 -8.409 -6.749 0.490 1.00 0.00 N ATOM 728 CZ ARG A 50 -8.253 -7.938 1.062 1.00 0.00 C ATOM 729 NH1 ARG A 50 -8.074 -8.029 2.373 1.00 0.00 N ATOM 730 NH2 ARG A 50 -8.277 -9.039 0.322 1.00 0.00 N ATOM 0 H ARG A 50 -11.630 -2.356 0.169 1.00 0.00 H new ATOM 0 HA ARG A 50 -10.656 -4.178 2.292 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -9.134 -2.210 0.541 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -8.461 -2.954 1.977 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -9.552 -4.585 -0.337 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -7.888 -4.040 -0.272 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -7.407 -5.335 1.664 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -9.102 -5.546 2.056 1.00 0.00 H new ATOM 0 HE ARG A 50 -8.546 -6.714 -0.520 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -8.056 -7.185 2.945 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -7.955 -8.943 2.809 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -8.415 -8.973 -0.686 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -8.157 -9.952 0.762 1.00 0.00 H new ATOM 744 N THR A 51 -10.520 -2.342 4.016 1.00 0.00 N ATOM 745 CA THR A 51 -10.715 -1.343 5.060 1.00 0.00 C ATOM 746 C THR A 51 -9.486 -0.452 5.204 1.00 0.00 C ATOM 747 O THR A 51 -8.406 -0.787 4.719 1.00 0.00 O ATOM 748 CB THR A 51 -11.020 -2.002 6.418 1.00 0.00 C ATOM 749 OG1 THR A 51 -11.174 -0.997 7.426 1.00 0.00 O ATOM 750 CG2 THR A 51 -9.907 -2.960 6.817 1.00 0.00 C ATOM 0 H THR A 51 -10.130 -3.225 4.345 1.00 0.00 H new ATOM 0 HA THR A 51 -11.568 -0.735 4.761 1.00 0.00 H new ATOM 0 HB THR A 51 -11.947 -2.567 6.323 1.00 0.00 H new ATOM 0 HG1 THR A 51 -11.369 -1.424 8.286 1.00 0.00 H new ATOM 0 HG21 THR A 51 -10.145 -3.413 7.779 1.00 0.00 H new ATOM 0 HG22 THR A 51 -9.811 -3.740 6.062 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.967 -2.413 6.896 1.00 0.00 H new ATOM 758 N GLN A 52 -9.660 0.683 5.874 1.00 0.00 N ATOM 759 CA GLN A 52 -8.564 1.622 6.081 1.00 0.00 C ATOM 760 C GLN A 52 -7.363 0.925 6.712 1.00 0.00 C ATOM 761 O GLN A 52 -6.280 0.881 6.127 1.00 0.00 O ATOM 762 CB GLN A 52 -9.019 2.782 6.967 1.00 0.00 C ATOM 763 CG GLN A 52 -7.977 3.879 7.117 1.00 0.00 C ATOM 764 CD GLN A 52 -8.101 4.626 8.430 1.00 0.00 C ATOM 765 OE1 GLN A 52 -7.213 4.561 9.280 1.00 0.00 O ATOM 766 NE2 GLN A 52 -9.206 5.342 8.603 1.00 0.00 N ATOM 0 H GLN A 52 -10.548 0.974 6.282 1.00 0.00 H new ATOM 0 HA GLN A 52 -8.265 2.013 5.109 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -9.929 3.212 6.549 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -9.273 2.396 7.954 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -6.981 3.441 7.045 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -8.076 4.584 6.292 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -9.917 5.368 7.872 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -9.344 5.866 9.467 1.00 0.00 H new ATOM 775 N ASP A 53 -7.561 0.383 7.909 1.00 0.00 N ATOM 776 CA ASP A 53 -6.494 -0.312 8.619 1.00 0.00 C ATOM 777 C ASP A 53 -5.684 -1.184 7.665 1.00 0.00 C ATOM 778 O ASP A 53 -4.502 -0.932 7.433 1.00 0.00 O ATOM 779 CB ASP A 53 -7.076 -1.170 9.744 1.00 0.00 C ATOM 780 CG ASP A 53 -8.292 -0.533 10.387 1.00 0.00 C ATOM 781 OD1 ASP A 53 -8.372 0.713 10.402 1.00 0.00 O ATOM 782 OD2 ASP A 53 -9.165 -1.281 10.877 1.00 0.00 O ATOM 0 H ASP A 53 -8.450 0.412 8.408 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.830 0.437 9.050 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -7.349 -2.148 9.347 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.312 -1.336 10.503 1.00 0.00 H new ATOM 787 N GLU A 54 -6.328 -2.209 7.117 1.00 0.00 N ATOM 788 CA GLU A 54 -5.665 -3.119 6.190 1.00 0.00 C ATOM 789 C GLU A 54 -4.670 -2.369 5.310 1.00 0.00 C ATOM 790 O GLU A 54 -3.483 -2.697 5.278 1.00 0.00 O ATOM 791 CB GLU A 54 -6.698 -3.834 5.317 1.00 0.00 C ATOM 792 CG GLU A 54 -7.235 -5.115 5.933 1.00 0.00 C ATOM 793 CD GLU A 54 -6.236 -6.254 5.875 1.00 0.00 C ATOM 794 OE1 GLU A 54 -5.034 -6.001 6.103 1.00 0.00 O ATOM 795 OE2 GLU A 54 -6.655 -7.398 5.601 1.00 0.00 O ATOM 0 H GLU A 54 -7.307 -2.430 7.298 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.119 -3.860 6.775 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.530 -3.157 5.125 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.247 -4.066 4.352 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -7.507 -4.928 6.972 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -8.147 -5.409 5.413 1.00 0.00 H new ATOM 802 N CYS A 55 -5.162 -1.363 4.596 1.00 0.00 N ATOM 803 CA CYS A 55 -4.317 -0.566 3.714 1.00 0.00 C ATOM 804 C CYS A 55 -3.032 -0.150 4.421 1.00 0.00 C ATOM 805 O CYS A 55 -1.934 -0.332 3.894 1.00 0.00 O ATOM 806 CB CYS A 55 -5.072 0.673 3.232 1.00 0.00 C ATOM 807 SG CYS A 55 -6.477 0.308 2.152 1.00 0.00 S ATOM 0 H CYS A 55 -6.142 -1.080 4.610 1.00 0.00 H new ATOM 0 HA CYS A 55 -4.054 -1.180 2.853 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.429 1.228 4.099 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -4.378 1.324 2.700 1.00 0.00 H new ATOM 0 HG CYS A 55 -7.443 -0.203 2.855 1.00 0.00 H new ATOM 813 N ILE A 56 -3.176 0.411 5.617 1.00 0.00 N ATOM 814 CA ILE A 56 -2.026 0.854 6.396 1.00 0.00 C ATOM 815 C ILE A 56 -0.980 -0.251 6.509 1.00 0.00 C ATOM 816 O ILE A 56 0.175 -0.068 6.125 1.00 0.00 O ATOM 817 CB ILE A 56 -2.442 1.297 7.811 1.00 0.00 C ATOM 818 CG1 ILE A 56 -3.266 2.585 7.744 1.00 0.00 C ATOM 819 CG2 ILE A 56 -1.214 1.493 8.687 1.00 0.00 C ATOM 820 CD1 ILE A 56 -4.233 2.745 8.896 1.00 0.00 C ATOM 0 H ILE A 56 -4.077 0.569 6.068 1.00 0.00 H new ATOM 0 HA ILE A 56 -1.597 1.706 5.868 1.00 0.00 H new ATOM 0 HB ILE A 56 -3.059 0.515 8.254 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -2.589 3.439 7.727 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -3.823 2.602 6.807 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -1.524 1.806 9.684 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -0.663 0.555 8.756 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -0.573 2.259 8.249 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -4.783 3.679 8.783 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.934 1.910 8.901 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -3.680 2.761 9.835 1.00 0.00 H new ATOM 832 N LEU A 57 -1.394 -1.397 7.037 1.00 0.00 N ATOM 833 CA LEU A 57 -0.493 -2.534 7.199 1.00 0.00 C ATOM 834 C LEU A 57 -0.020 -3.051 5.844 1.00 0.00 C ATOM 835 O LEU A 57 1.171 -3.011 5.534 1.00 0.00 O ATOM 836 CB LEU A 57 -1.190 -3.656 7.971 1.00 0.00 C ATOM 837 CG LEU A 57 -2.068 -3.219 9.144 1.00 0.00 C ATOM 838 CD1 LEU A 57 -1.536 -1.934 9.760 1.00 0.00 C ATOM 839 CD2 LEU A 57 -3.510 -3.038 8.692 1.00 0.00 C ATOM 0 H LEU A 57 -2.347 -1.564 7.360 1.00 0.00 H new ATOM 0 HA LEU A 57 0.377 -2.199 7.763 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -1.807 -4.222 7.273 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.428 -4.338 8.348 1.00 0.00 H new ATOM 0 HG LEU A 57 -2.041 -4.000 9.904 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -2.174 -1.639 10.593 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -0.520 -2.097 10.120 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -1.532 -1.145 9.008 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -4.121 -2.727 9.540 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.554 -2.276 7.914 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -3.889 -3.981 8.299 1.00 0.00 H new ATOM 851 N HIS A 58 -0.961 -3.534 5.039 1.00 0.00 N ATOM 852 CA HIS A 58 -0.640 -4.056 3.716 1.00 0.00 C ATOM 853 C HIS A 58 0.475 -3.243 3.066 1.00 0.00 C ATOM 854 O HIS A 58 1.322 -3.787 2.356 1.00 0.00 O ATOM 855 CB HIS A 58 -1.882 -4.043 2.824 1.00 0.00 C ATOM 856 CG HIS A 58 -1.717 -4.819 1.554 1.00 0.00 C ATOM 857 ND1 HIS A 58 -1.657 -4.407 0.266 1.00 0.00 N flip ATOM 858 CD2 HIS A 58 -1.592 -6.192 1.522 1.00 0.00 C flip ATOM 859 CE1 HIS A 58 -1.498 -5.527 -0.513 1.00 0.00 C flip ATOM 860 NE2 HIS A 58 -1.461 -6.590 0.269 1.00 0.00 N flip ATOM 0 H HIS A 58 -1.951 -3.575 5.280 1.00 0.00 H new ATOM 0 HA HIS A 58 -0.296 -5.084 3.833 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.724 -4.451 3.382 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -2.132 -3.011 2.579 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -1.600 -6.840 2.386 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -1.417 -5.537 -1.590 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -1.350 -7.555 -0.042 1.00 0.00 H new ATOM 869 N PHE A 59 0.470 -1.938 3.314 1.00 0.00 N ATOM 870 CA PHE A 59 1.481 -1.049 2.751 1.00 0.00 C ATOM 871 C PHE A 59 2.867 -1.393 3.288 1.00 0.00 C ATOM 872 O PHE A 59 3.748 -1.818 2.539 1.00 0.00 O ATOM 873 CB PHE A 59 1.145 0.409 3.073 1.00 0.00 C ATOM 874 CG PHE A 59 2.277 1.358 2.804 1.00 0.00 C ATOM 875 CD1 PHE A 59 2.810 1.478 1.531 1.00 0.00 C ATOM 876 CD2 PHE A 59 2.808 2.131 3.824 1.00 0.00 C ATOM 877 CE1 PHE A 59 3.852 2.351 1.280 1.00 0.00 C ATOM 878 CE2 PHE A 59 3.849 3.006 3.579 1.00 0.00 C ATOM 879 CZ PHE A 59 4.372 3.116 2.305 1.00 0.00 C ATOM 0 H PHE A 59 -0.222 -1.472 3.901 1.00 0.00 H new ATOM 0 HA PHE A 59 1.485 -1.184 1.669 1.00 0.00 H new ATOM 0 HB2 PHE A 59 0.279 0.713 2.484 1.00 0.00 H new ATOM 0 HB3 PHE A 59 0.860 0.485 4.122 1.00 0.00 H new ATOM 0 HD1 PHE A 59 2.407 0.883 0.725 1.00 0.00 H new ATOM 0 HD2 PHE A 59 2.404 2.049 4.822 1.00 0.00 H new ATOM 0 HE1 PHE A 59 4.259 2.435 0.283 1.00 0.00 H new ATOM 0 HE2 PHE A 59 4.253 3.603 4.383 1.00 0.00 H new ATOM 0 HZ PHE A 59 5.186 3.799 2.111 1.00 0.00 H new ATOM 889 N LEU A 60 3.054 -1.207 4.590 1.00 0.00 N ATOM 890 CA LEU A 60 4.333 -1.497 5.229 1.00 0.00 C ATOM 891 C LEU A 60 4.864 -2.858 4.790 1.00 0.00 C ATOM 892 O LEU A 60 6.074 -3.057 4.678 1.00 0.00 O ATOM 893 CB LEU A 60 4.185 -1.461 6.751 1.00 0.00 C ATOM 894 CG LEU A 60 3.673 -0.148 7.344 1.00 0.00 C ATOM 895 CD1 LEU A 60 2.916 -0.406 8.638 1.00 0.00 C ATOM 896 CD2 LEU A 60 4.826 0.816 7.582 1.00 0.00 C ATOM 0 H LEU A 60 2.336 -0.857 5.224 1.00 0.00 H new ATOM 0 HA LEU A 60 5.047 -0.733 4.922 1.00 0.00 H new ATOM 0 HB2 LEU A 60 3.506 -2.260 7.049 1.00 0.00 H new ATOM 0 HB3 LEU A 60 5.155 -1.684 7.196 1.00 0.00 H new ATOM 0 HG LEU A 60 2.987 0.307 6.630 1.00 0.00 H new ATOM 0 HD11 LEU A 60 2.559 0.540 9.046 1.00 0.00 H new ATOM 0 HD12 LEU A 60 2.066 -1.059 8.438 1.00 0.00 H new ATOM 0 HD13 LEU A 60 3.580 -0.884 9.359 1.00 0.00 H new ATOM 0 HD21 LEU A 60 4.442 1.745 8.004 1.00 0.00 H new ATOM 0 HD22 LEU A 60 5.537 0.368 8.276 1.00 0.00 H new ATOM 0 HD23 LEU A 60 5.325 1.026 6.636 1.00 0.00 H new