USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=10 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 61:sc= 1.09 USER MOD Set 1.2: A 58 HIS : no HE2:sc= 0 X(o=1.1,f=0.71) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.578! USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 35 MET CE :methyl -168:sc=-0.00271 (180deg=-0.165) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.291) USER MOD Single : A 41 ASN : amide:sc= 0.00113 K(o=0.0011,f=-2.2!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot -79:sc= -0.167 USER MOD Single : A 46 HIS : no HD1:sc= -3.03! C(o=-3!,f=-2.9!) USER MOD Single : A 49 SER OG : rot -56:sc= 0.89 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc= -0.603 K(o=-0.6,f=-2.1!) USER MOD Single : A 55 CYS SG : rot 84:sc= -0.557! USER MOD ----------------------------------------------------------------- ATOM 272 N THR A 22 -3.534 -9.219 -3.805 1.00 0.00 N ATOM 273 CA THR A 22 -3.267 -9.706 -5.153 1.00 0.00 C ATOM 274 C THR A 22 -2.492 -8.675 -5.965 1.00 0.00 C ATOM 275 O THR A 22 -2.271 -7.553 -5.512 1.00 0.00 O ATOM 276 CB THR A 22 -4.572 -10.051 -5.894 1.00 0.00 C ATOM 277 OG1 THR A 22 -4.311 -10.225 -7.291 1.00 0.00 O ATOM 278 CG2 THR A 22 -5.611 -8.957 -5.700 1.00 0.00 C ATOM 0 HA THR A 22 -2.667 -10.610 -5.050 1.00 0.00 H new ATOM 0 HB THR A 22 -4.964 -10.980 -5.479 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.146 -10.446 -7.755 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.524 -9.224 -6.233 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.830 -8.847 -4.638 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.225 -8.015 -6.090 1.00 0.00 H new ATOM 286 N GLU A 23 -2.083 -9.063 -7.169 1.00 0.00 N ATOM 287 CA GLU A 23 -1.332 -8.171 -8.045 1.00 0.00 C ATOM 288 C GLU A 23 -2.019 -6.813 -8.156 1.00 0.00 C ATOM 289 O GLU A 23 -1.383 -5.771 -8.003 1.00 0.00 O ATOM 290 CB GLU A 23 -1.179 -8.794 -9.434 1.00 0.00 C ATOM 291 CG GLU A 23 0.069 -9.647 -9.586 1.00 0.00 C ATOM 292 CD GLU A 23 -0.145 -11.079 -9.135 1.00 0.00 C ATOM 293 OE1 GLU A 23 -0.234 -11.307 -7.910 1.00 0.00 O ATOM 294 OE2 GLU A 23 -0.223 -11.970 -10.006 1.00 0.00 O ATOM 0 H GLU A 23 -2.259 -9.989 -7.560 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.343 -8.024 -7.611 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.055 -9.407 -9.646 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -1.158 -7.999 -10.179 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.383 -9.642 -10.630 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.880 -9.205 -9.007 1.00 0.00 H new ATOM 301 N GLN A 24 -3.320 -6.835 -8.424 1.00 0.00 N ATOM 302 CA GLN A 24 -4.093 -5.606 -8.557 1.00 0.00 C ATOM 303 C GLN A 24 -4.189 -4.875 -7.222 1.00 0.00 C ATOM 304 O GLN A 24 -3.580 -3.823 -7.036 1.00 0.00 O ATOM 305 CB GLN A 24 -5.496 -5.915 -9.085 1.00 0.00 C ATOM 306 CG GLN A 24 -5.606 -5.843 -10.599 1.00 0.00 C ATOM 307 CD GLN A 24 -7.030 -5.628 -11.071 1.00 0.00 C ATOM 308 OE1 GLN A 24 -7.974 -6.181 -10.506 1.00 0.00 O ATOM 309 NE2 GLN A 24 -7.193 -4.819 -12.112 1.00 0.00 N ATOM 0 H GLN A 24 -3.861 -7.690 -8.553 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.579 -4.959 -9.268 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.788 -6.912 -8.755 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.204 -5.213 -8.644 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.979 -5.031 -10.967 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.219 -6.766 -11.032 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.382 -4.382 -12.550 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.129 -4.635 -12.473 1.00 0.00 H new ATOM 318 N GLU A 25 -4.957 -5.442 -6.297 1.00 0.00 N ATOM 319 CA GLU A 25 -5.133 -4.843 -4.979 1.00 0.00 C ATOM 320 C GLU A 25 -3.836 -4.199 -4.497 1.00 0.00 C ATOM 321 O GLU A 25 -3.838 -3.083 -3.976 1.00 0.00 O ATOM 322 CB GLU A 25 -5.596 -5.897 -3.972 1.00 0.00 C ATOM 323 CG GLU A 25 -7.026 -6.361 -4.192 1.00 0.00 C ATOM 324 CD GLU A 25 -7.605 -7.062 -2.978 1.00 0.00 C ATOM 325 OE1 GLU A 25 -7.094 -6.836 -1.862 1.00 0.00 O ATOM 326 OE2 GLU A 25 -8.570 -7.838 -3.146 1.00 0.00 O ATOM 0 H GLU A 25 -5.467 -6.314 -6.436 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.896 -4.069 -5.060 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -4.931 -6.758 -4.028 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.506 -5.490 -2.965 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.648 -5.502 -4.442 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -7.057 -7.037 -5.047 1.00 0.00 H new ATOM 333 N THR A 26 -2.727 -4.911 -4.674 1.00 0.00 N ATOM 334 CA THR A 26 -1.423 -4.412 -4.256 1.00 0.00 C ATOM 335 C THR A 26 -1.128 -3.053 -4.882 1.00 0.00 C ATOM 336 O THR A 26 -0.788 -2.097 -4.184 1.00 0.00 O ATOM 337 CB THR A 26 -0.298 -5.394 -4.635 1.00 0.00 C ATOM 338 OG1 THR A 26 -0.521 -6.660 -4.005 1.00 0.00 O ATOM 339 CG2 THR A 26 1.060 -4.847 -4.220 1.00 0.00 C ATOM 0 H THR A 26 -2.706 -5.836 -5.104 1.00 0.00 H new ATOM 0 HA THR A 26 -1.456 -4.310 -3.171 1.00 0.00 H new ATOM 0 HB THR A 26 -0.305 -5.521 -5.718 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.374 -7.033 -4.313 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.839 -5.557 -4.498 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.239 -3.897 -4.724 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.076 -4.694 -3.141 1.00 0.00 H new ATOM 347 N LEU A 27 -1.261 -2.974 -6.202 1.00 0.00 N ATOM 348 CA LEU A 27 -1.009 -1.731 -6.922 1.00 0.00 C ATOM 349 C LEU A 27 -1.960 -0.631 -6.460 1.00 0.00 C ATOM 350 O LEU A 27 -1.529 0.456 -6.074 1.00 0.00 O ATOM 351 CB LEU A 27 -1.160 -1.952 -8.428 1.00 0.00 C ATOM 352 CG LEU A 27 -0.251 -3.015 -9.045 1.00 0.00 C ATOM 353 CD1 LEU A 27 -0.901 -3.624 -10.278 1.00 0.00 C ATOM 354 CD2 LEU A 27 1.105 -2.420 -9.395 1.00 0.00 C ATOM 0 H LEU A 27 -1.542 -3.755 -6.794 1.00 0.00 H new ATOM 0 HA LEU A 27 0.012 -1.416 -6.707 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.195 -2.225 -8.633 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.974 -1.005 -8.934 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.100 -3.806 -8.310 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.239 -4.378 -10.703 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.847 -4.087 -9.999 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.083 -2.843 -11.017 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.739 -3.191 -9.833 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.973 -1.609 -10.111 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.577 -2.033 -8.492 1.00 0.00 H new ATOM 366 N LEU A 28 -3.256 -0.922 -6.500 1.00 0.00 N ATOM 367 CA LEU A 28 -4.269 0.041 -6.084 1.00 0.00 C ATOM 368 C LEU A 28 -3.833 0.779 -4.822 1.00 0.00 C ATOM 369 O LEU A 28 -3.881 2.008 -4.760 1.00 0.00 O ATOM 370 CB LEU A 28 -5.603 -0.666 -5.839 1.00 0.00 C ATOM 371 CG LEU A 28 -6.384 -1.075 -7.088 1.00 0.00 C ATOM 372 CD1 LEU A 28 -7.330 0.037 -7.515 1.00 0.00 C ATOM 373 CD2 LEU A 28 -5.432 -1.432 -8.220 1.00 0.00 C ATOM 0 H LEU A 28 -3.630 -1.817 -6.816 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.393 0.770 -6.885 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.414 -1.560 -5.244 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.234 -0.011 -5.239 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.978 -1.957 -6.848 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.877 -0.273 -8.406 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -8.035 0.244 -6.710 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.757 0.937 -7.736 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.006 -1.721 -9.101 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.811 -0.569 -8.459 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.797 -2.263 -7.913 1.00 0.00 H new ATOM 385 N LEU A 29 -3.405 0.021 -3.818 1.00 0.00 N ATOM 386 CA LEU A 29 -2.957 0.602 -2.557 1.00 0.00 C ATOM 387 C LEU A 29 -1.907 1.682 -2.798 1.00 0.00 C ATOM 388 O LEU A 29 -2.051 2.816 -2.340 1.00 0.00 O ATOM 389 CB LEU A 29 -2.387 -0.485 -1.645 1.00 0.00 C ATOM 390 CG LEU A 29 -1.759 -0.003 -0.337 1.00 0.00 C ATOM 391 CD1 LEU A 29 -2.767 0.795 0.476 1.00 0.00 C ATOM 392 CD2 LEU A 29 -1.235 -1.183 0.469 1.00 0.00 C ATOM 0 H LEU A 29 -3.359 -0.997 -3.853 1.00 0.00 H new ATOM 0 HA LEU A 29 -3.818 1.060 -2.071 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.187 -1.185 -1.404 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.634 -1.041 -2.203 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.919 0.649 -0.577 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.303 1.130 1.404 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.095 1.661 -0.099 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.627 0.167 0.707 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.791 -0.822 1.397 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.058 -1.860 0.700 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.480 -1.714 -0.111 1.00 0.00 H new ATOM 404 N LEU A 30 -0.852 1.323 -3.521 1.00 0.00 N ATOM 405 CA LEU A 30 0.222 2.262 -3.825 1.00 0.00 C ATOM 406 C LEU A 30 -0.320 3.497 -4.537 1.00 0.00 C ATOM 407 O LEU A 30 -0.117 4.624 -4.085 1.00 0.00 O ATOM 408 CB LEU A 30 1.286 1.586 -4.692 1.00 0.00 C ATOM 409 CG LEU A 30 2.289 0.700 -3.953 1.00 0.00 C ATOM 410 CD1 LEU A 30 2.975 -0.252 -4.921 1.00 0.00 C ATOM 411 CD2 LEU A 30 3.317 1.552 -3.222 1.00 0.00 C ATOM 0 H LEU A 30 -0.717 0.389 -3.908 1.00 0.00 H new ATOM 0 HA LEU A 30 0.674 2.576 -2.884 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.782 0.980 -5.445 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.838 2.360 -5.224 1.00 0.00 H new ATOM 0 HG LEU A 30 1.747 0.108 -3.216 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.685 -0.875 -4.377 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.228 -0.886 -5.398 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.504 0.322 -5.682 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.023 0.904 -2.702 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.854 2.171 -3.941 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.811 2.192 -2.499 1.00 0.00 H new ATOM 423 N GLU A 31 -1.012 3.277 -5.651 1.00 0.00 N ATOM 424 CA GLU A 31 -1.584 4.373 -6.424 1.00 0.00 C ATOM 425 C GLU A 31 -2.247 5.397 -5.507 1.00 0.00 C ATOM 426 O GLU A 31 -1.868 6.567 -5.489 1.00 0.00 O ATOM 427 CB GLU A 31 -2.603 3.838 -7.432 1.00 0.00 C ATOM 428 CG GLU A 31 -2.946 4.827 -8.534 1.00 0.00 C ATOM 429 CD GLU A 31 -1.737 5.218 -9.362 1.00 0.00 C ATOM 430 OE1 GLU A 31 -0.907 6.008 -8.865 1.00 0.00 O ATOM 431 OE2 GLU A 31 -1.622 4.734 -10.508 1.00 0.00 O ATOM 0 H GLU A 31 -1.190 2.350 -6.038 1.00 0.00 H new ATOM 0 HA GLU A 31 -0.775 4.865 -6.964 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -2.211 2.926 -7.883 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.516 3.565 -6.903 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -3.703 4.391 -9.186 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.384 5.722 -8.091 1.00 0.00 H new ATOM 438 N ALA A 32 -3.241 4.946 -4.747 1.00 0.00 N ATOM 439 CA ALA A 32 -3.957 5.821 -3.827 1.00 0.00 C ATOM 440 C ALA A 32 -3.016 6.399 -2.776 1.00 0.00 C ATOM 441 O ALA A 32 -3.099 7.580 -2.435 1.00 0.00 O ATOM 442 CB ALA A 32 -5.097 5.066 -3.160 1.00 0.00 C ATOM 0 H ALA A 32 -3.568 3.980 -4.751 1.00 0.00 H new ATOM 0 HA ALA A 32 -4.372 6.650 -4.401 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.623 5.732 -2.476 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.790 4.707 -3.921 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.696 4.218 -2.605 1.00 0.00 H new ATOM 448 N LEU A 33 -2.122 5.560 -2.263 1.00 0.00 N ATOM 449 CA LEU A 33 -1.165 5.988 -1.249 1.00 0.00 C ATOM 450 C LEU A 33 -0.429 7.249 -1.691 1.00 0.00 C ATOM 451 O LEU A 33 0.179 7.942 -0.877 1.00 0.00 O ATOM 452 CB LEU A 33 -0.160 4.871 -0.964 1.00 0.00 C ATOM 453 CG LEU A 33 -0.544 3.890 0.145 1.00 0.00 C ATOM 454 CD1 LEU A 33 0.402 2.699 0.154 1.00 0.00 C ATOM 455 CD2 LEU A 33 -0.540 4.587 1.498 1.00 0.00 C ATOM 0 H LEU A 33 -2.040 4.580 -2.533 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.717 6.213 -0.337 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.004 4.306 -1.883 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.795 5.327 -0.704 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.553 3.526 -0.051 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.114 2.011 0.949 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.350 2.186 -0.806 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.421 3.045 0.325 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.815 3.874 2.275 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.456 4.980 1.702 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.258 5.407 1.487 1.00 0.00 H new ATOM 467 N GLU A 34 -0.491 7.540 -2.987 1.00 0.00 N ATOM 468 CA GLU A 34 0.169 8.718 -3.537 1.00 0.00 C ATOM 469 C GLU A 34 -0.748 9.936 -3.472 1.00 0.00 C ATOM 470 O GLU A 34 -0.288 11.064 -3.299 1.00 0.00 O ATOM 471 CB GLU A 34 0.594 8.463 -4.985 1.00 0.00 C ATOM 472 CG GLU A 34 1.517 7.267 -5.146 1.00 0.00 C ATOM 473 CD GLU A 34 2.065 7.139 -6.554 1.00 0.00 C ATOM 474 OE1 GLU A 34 1.405 6.490 -7.392 1.00 0.00 O ATOM 475 OE2 GLU A 34 3.155 7.689 -6.818 1.00 0.00 O ATOM 0 H GLU A 34 -0.991 6.977 -3.675 1.00 0.00 H new ATOM 0 HA GLU A 34 1.056 8.920 -2.936 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -0.296 8.309 -5.594 1.00 0.00 H new ATOM 0 HB3 GLU A 34 1.094 9.352 -5.370 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.346 7.355 -4.444 1.00 0.00 H new ATOM 0 HG3 GLU A 34 0.975 6.357 -4.887 1.00 0.00 H new ATOM 482 N MET A 35 -2.048 9.698 -3.611 1.00 0.00 N ATOM 483 CA MET A 35 -3.031 10.774 -3.567 1.00 0.00 C ATOM 484 C MET A 35 -3.682 10.861 -2.191 1.00 0.00 C ATOM 485 O MET A 35 -3.654 11.909 -1.545 1.00 0.00 O ATOM 486 CB MET A 35 -4.102 10.560 -4.638 1.00 0.00 C ATOM 487 CG MET A 35 -3.558 10.594 -6.057 1.00 0.00 C ATOM 488 SD MET A 35 -4.851 10.413 -7.301 1.00 0.00 S ATOM 489 CE MET A 35 -5.290 8.690 -7.085 1.00 0.00 C ATOM 0 H MET A 35 -2.445 8.770 -3.755 1.00 0.00 H new ATOM 0 HA MET A 35 -2.513 11.713 -3.764 1.00 0.00 H new ATOM 0 HB2 MET A 35 -4.588 9.600 -4.467 1.00 0.00 H new ATOM 0 HB3 MET A 35 -4.868 11.328 -4.533 1.00 0.00 H new ATOM 0 HG2 MET A 35 -3.033 11.536 -6.218 1.00 0.00 H new ATOM 0 HG3 MET A 35 -2.826 9.796 -6.181 1.00 0.00 H new ATOM 0 HE1 MET A 35 -5.918 8.368 -7.915 1.00 0.00 H new ATOM 0 HE2 MET A 35 -4.384 8.084 -7.059 1.00 0.00 H new ATOM 0 HE3 MET A 35 -5.835 8.568 -6.149 1.00 0.00 H new ATOM 499 N TYR A 36 -4.267 9.754 -1.748 1.00 0.00 N ATOM 500 CA TYR A 36 -4.928 9.706 -0.448 1.00 0.00 C ATOM 501 C TYR A 36 -3.955 9.266 0.641 1.00 0.00 C ATOM 502 O TYR A 36 -4.357 8.702 1.659 1.00 0.00 O ATOM 503 CB TYR A 36 -6.123 8.752 -0.495 1.00 0.00 C ATOM 504 CG TYR A 36 -6.974 8.909 -1.735 1.00 0.00 C ATOM 505 CD1 TYR A 36 -7.262 10.167 -2.250 1.00 0.00 C ATOM 506 CD2 TYR A 36 -7.490 7.798 -2.392 1.00 0.00 C ATOM 507 CE1 TYR A 36 -8.040 10.314 -3.382 1.00 0.00 C ATOM 508 CE2 TYR A 36 -8.267 7.936 -3.526 1.00 0.00 C ATOM 509 CZ TYR A 36 -8.539 9.196 -4.017 1.00 0.00 C ATOM 510 OH TYR A 36 -9.314 9.338 -5.145 1.00 0.00 O ATOM 0 H TYR A 36 -4.297 8.878 -2.269 1.00 0.00 H new ATOM 0 HA TYR A 36 -5.282 10.709 -0.211 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.760 7.726 -0.441 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.744 8.917 0.385 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -6.871 11.045 -1.757 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -7.280 6.810 -2.009 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -8.256 11.299 -3.768 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -8.659 7.062 -4.025 1.00 0.00 H new ATOM 0 HH TYR A 36 -9.584 8.454 -5.470 1.00 0.00 H new ATOM 520 N LYS A 37 -2.671 9.530 0.420 1.00 0.00 N ATOM 521 CA LYS A 37 -1.638 9.165 1.383 1.00 0.00 C ATOM 522 C LYS A 37 -2.156 9.291 2.812 1.00 0.00 C ATOM 523 O LYS A 37 -2.430 8.290 3.474 1.00 0.00 O ATOM 524 CB LYS A 37 -0.403 10.049 1.196 1.00 0.00 C ATOM 525 CG LYS A 37 0.758 9.669 2.098 1.00 0.00 C ATOM 526 CD LYS A 37 1.355 8.329 1.704 1.00 0.00 C ATOM 527 CE LYS A 37 2.482 8.495 0.696 1.00 0.00 C ATOM 528 NZ LYS A 37 2.948 7.185 0.164 1.00 0.00 N ATOM 0 H LYS A 37 -2.321 9.995 -0.417 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.363 8.125 1.207 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.079 9.991 0.157 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.677 11.087 1.387 1.00 0.00 H new ATOM 0 HG2 LYS A 37 1.527 10.440 2.047 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.417 9.626 3.133 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.732 7.822 2.592 1.00 0.00 H new ATOM 0 HD3 LYS A 37 0.577 7.694 1.280 1.00 0.00 H new ATOM 0 HE2 LYS A 37 2.142 9.122 -0.129 1.00 0.00 H new ATOM 0 HE3 LYS A 37 3.317 9.013 1.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 3.914 7.285 -0.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 2.941 6.478 0.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 2.314 6.875 -0.600 1.00 0.00 H new ATOM 542 N ASP A 38 -2.290 10.527 3.280 1.00 0.00 N ATOM 543 CA ASP A 38 -2.778 10.785 4.630 1.00 0.00 C ATOM 544 C ASP A 38 -4.300 10.692 4.685 1.00 0.00 C ATOM 545 O ASP A 38 -4.884 10.545 5.758 1.00 0.00 O ATOM 546 CB ASP A 38 -2.321 12.165 5.106 1.00 0.00 C ATOM 547 CG ASP A 38 -2.155 12.232 6.611 1.00 0.00 C ATOM 548 OD1 ASP A 38 -3.161 12.480 7.308 1.00 0.00 O ATOM 549 OD2 ASP A 38 -1.019 12.038 7.092 1.00 0.00 O ATOM 0 H ASP A 38 -2.068 11.366 2.745 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.362 10.025 5.291 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -1.374 12.416 4.627 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -3.047 12.914 4.790 1.00 0.00 H new ATOM 554 N ASP A 39 -4.935 10.779 3.521 1.00 0.00 N ATOM 555 CA ASP A 39 -6.389 10.705 3.436 1.00 0.00 C ATOM 556 C ASP A 39 -6.851 9.260 3.275 1.00 0.00 C ATOM 557 O ASP A 39 -7.668 8.953 2.407 1.00 0.00 O ATOM 558 CB ASP A 39 -6.896 11.549 2.266 1.00 0.00 C ATOM 559 CG ASP A 39 -6.839 13.036 2.557 1.00 0.00 C ATOM 560 OD1 ASP A 39 -7.786 13.554 3.186 1.00 0.00 O ATOM 561 OD2 ASP A 39 -5.848 13.681 2.158 1.00 0.00 O ATOM 0 H ASP A 39 -4.466 10.901 2.624 1.00 0.00 H new ATOM 0 HA ASP A 39 -6.803 11.099 4.364 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -6.299 11.332 1.380 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -7.923 11.266 2.036 1.00 0.00 H new ATOM 566 N TRP A 40 -6.321 8.378 4.114 1.00 0.00 N ATOM 567 CA TRP A 40 -6.678 6.965 4.064 1.00 0.00 C ATOM 568 C TRP A 40 -8.187 6.790 3.928 1.00 0.00 C ATOM 569 O TRP A 40 -8.655 5.904 3.214 1.00 0.00 O ATOM 570 CB TRP A 40 -6.180 6.247 5.319 1.00 0.00 C ATOM 571 CG TRP A 40 -4.703 6.382 5.534 1.00 0.00 C ATOM 572 CD1 TRP A 40 -4.055 7.416 6.148 1.00 0.00 C ATOM 573 CD2 TRP A 40 -3.690 5.452 5.135 1.00 0.00 C ATOM 574 NE1 TRP A 40 -2.701 7.185 6.154 1.00 0.00 N ATOM 575 CE2 TRP A 40 -2.451 5.987 5.540 1.00 0.00 C ATOM 576 CE3 TRP A 40 -3.709 4.219 4.478 1.00 0.00 C ATOM 577 CZ2 TRP A 40 -1.246 5.330 5.306 1.00 0.00 C ATOM 578 CZ3 TRP A 40 -2.512 3.569 4.246 1.00 0.00 C ATOM 579 CH2 TRP A 40 -1.294 4.125 4.660 1.00 0.00 C ATOM 0 H TRP A 40 -5.642 8.616 4.837 1.00 0.00 H new ATOM 0 HA TRP A 40 -6.199 6.525 3.189 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -6.704 6.644 6.188 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -6.435 5.189 5.249 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -4.537 8.287 6.567 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.996 7.806 6.552 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -4.643 3.782 4.157 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.306 5.757 5.623 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.515 2.616 3.737 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.375 3.592 4.465 1.00 0.00 H new ATOM 590 N ASN A 41 -8.942 7.640 4.616 1.00 0.00 N ATOM 591 CA ASN A 41 -10.398 7.577 4.571 1.00 0.00 C ATOM 592 C ASN A 41 -10.885 7.238 3.165 1.00 0.00 C ATOM 593 O ASN A 41 -11.882 6.537 2.994 1.00 0.00 O ATOM 594 CB ASN A 41 -11.000 8.909 5.024 1.00 0.00 C ATOM 595 CG ASN A 41 -10.897 9.110 6.524 1.00 0.00 C ATOM 596 OD1 ASN A 41 -9.863 8.826 7.129 1.00 0.00 O ATOM 597 ND2 ASN A 41 -11.971 9.602 7.130 1.00 0.00 N ATOM 0 H ASN A 41 -8.570 8.380 5.211 1.00 0.00 H new ATOM 0 HA ASN A 41 -10.724 6.788 5.249 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -10.490 9.727 4.515 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -12.048 8.951 4.726 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -11.961 9.759 8.138 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -12.806 9.823 6.588 1.00 0.00 H new ATOM 604 N LYS A 42 -10.174 7.740 2.162 1.00 0.00 N ATOM 605 CA LYS A 42 -10.530 7.490 0.770 1.00 0.00 C ATOM 606 C LYS A 42 -9.876 6.209 0.262 1.00 0.00 C ATOM 607 O LYS A 42 -10.504 5.414 -0.437 1.00 0.00 O ATOM 608 CB LYS A 42 -10.110 8.672 -0.106 1.00 0.00 C ATOM 609 CG LYS A 42 -11.170 9.755 -0.216 1.00 0.00 C ATOM 610 CD LYS A 42 -11.081 10.489 -1.544 1.00 0.00 C ATOM 611 CE LYS A 42 -11.914 11.761 -1.533 1.00 0.00 C ATOM 612 NZ LYS A 42 -12.332 12.162 -2.906 1.00 0.00 N ATOM 0 H LYS A 42 -9.347 8.323 2.287 1.00 0.00 H new ATOM 0 HA LYS A 42 -11.612 7.371 0.714 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.198 9.108 0.300 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -9.871 8.306 -1.105 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -12.159 9.309 -0.111 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -11.052 10.465 0.602 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -10.041 10.736 -1.756 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -11.423 9.835 -2.346 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -12.798 11.611 -0.913 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -11.339 12.568 -1.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -12.898 13.033 -2.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -11.488 12.330 -3.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -12.902 11.403 -3.331 1.00 0.00 H new ATOM 626 N VAL A 43 -8.610 6.015 0.620 1.00 0.00 N ATOM 627 CA VAL A 43 -7.872 4.829 0.203 1.00 0.00 C ATOM 628 C VAL A 43 -8.751 3.585 0.262 1.00 0.00 C ATOM 629 O VAL A 43 -8.912 2.879 -0.734 1.00 0.00 O ATOM 630 CB VAL A 43 -6.626 4.606 1.081 1.00 0.00 C ATOM 631 CG1 VAL A 43 -5.931 3.307 0.702 1.00 0.00 C ATOM 632 CG2 VAL A 43 -5.672 5.785 0.961 1.00 0.00 C ATOM 0 H VAL A 43 -8.075 6.664 1.197 1.00 0.00 H new ATOM 0 HA VAL A 43 -7.557 4.998 -0.827 1.00 0.00 H new ATOM 0 HB VAL A 43 -6.945 4.530 2.121 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -5.053 3.167 1.333 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -6.617 2.472 0.844 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.624 3.350 -0.343 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.797 5.611 1.588 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -5.358 5.895 -0.077 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -6.176 6.695 1.286 1.00 0.00 H new ATOM 642 N SER A 44 -9.318 3.322 1.435 1.00 0.00 N ATOM 643 CA SER A 44 -10.179 2.161 1.625 1.00 0.00 C ATOM 644 C SER A 44 -11.114 1.977 0.434 1.00 0.00 C ATOM 645 O SER A 44 -11.255 0.874 -0.093 1.00 0.00 O ATOM 646 CB SER A 44 -10.995 2.309 2.911 1.00 0.00 C ATOM 647 OG SER A 44 -11.940 3.358 2.796 1.00 0.00 O ATOM 0 H SER A 44 -9.196 3.898 2.268 1.00 0.00 H new ATOM 0 HA SER A 44 -9.544 1.279 1.706 1.00 0.00 H new ATOM 0 HB2 SER A 44 -11.510 1.373 3.129 1.00 0.00 H new ATOM 0 HB3 SER A 44 -10.327 2.507 3.749 1.00 0.00 H new ATOM 0 HG SER A 44 -11.492 4.219 2.932 1.00 0.00 H new ATOM 653 N GLU A 45 -11.751 3.067 0.016 1.00 0.00 N ATOM 654 CA GLU A 45 -12.674 3.026 -1.112 1.00 0.00 C ATOM 655 C GLU A 45 -11.933 2.715 -2.410 1.00 0.00 C ATOM 656 O GLU A 45 -12.406 1.935 -3.237 1.00 0.00 O ATOM 657 CB GLU A 45 -13.415 4.358 -1.242 1.00 0.00 C ATOM 658 CG GLU A 45 -14.283 4.691 -0.040 1.00 0.00 C ATOM 659 CD GLU A 45 -15.607 3.950 -0.053 1.00 0.00 C ATOM 660 OE1 GLU A 45 -16.081 3.604 -1.156 1.00 0.00 O ATOM 661 OE2 GLU A 45 -16.167 3.716 1.038 1.00 0.00 O ATOM 0 H GLU A 45 -11.645 3.988 0.441 1.00 0.00 H new ATOM 0 HA GLU A 45 -13.398 2.232 -0.927 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -12.687 5.156 -1.386 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -14.040 4.331 -2.135 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -13.742 4.445 0.874 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -14.472 5.764 -0.019 1.00 0.00 H new ATOM 668 N HIS A 46 -10.768 3.333 -2.582 1.00 0.00 N ATOM 669 CA HIS A 46 -9.961 3.123 -3.779 1.00 0.00 C ATOM 670 C HIS A 46 -9.773 1.634 -4.053 1.00 0.00 C ATOM 671 O HIS A 46 -10.101 1.145 -5.134 1.00 0.00 O ATOM 672 CB HIS A 46 -8.600 3.801 -3.627 1.00 0.00 C ATOM 673 CG HIS A 46 -7.740 3.700 -4.849 1.00 0.00 C ATOM 674 ND1 HIS A 46 -7.866 4.546 -5.930 1.00 0.00 N ATOM 675 CD2 HIS A 46 -6.737 2.845 -5.157 1.00 0.00 C ATOM 676 CE1 HIS A 46 -6.978 4.216 -6.851 1.00 0.00 C ATOM 677 NE2 HIS A 46 -6.280 3.187 -6.406 1.00 0.00 N ATOM 0 H HIS A 46 -10.362 3.983 -1.908 1.00 0.00 H new ATOM 0 HA HIS A 46 -10.487 3.566 -4.624 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.752 4.853 -3.386 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -8.073 3.354 -2.784 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -6.365 2.043 -4.536 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.846 4.704 -7.805 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -5.524 2.722 -6.909 1.00 0.00 H new ATOM 686 N VAL A 47 -9.242 0.918 -3.067 1.00 0.00 N ATOM 687 CA VAL A 47 -9.011 -0.515 -3.201 1.00 0.00 C ATOM 688 C VAL A 47 -10.300 -1.250 -3.550 1.00 0.00 C ATOM 689 O VAL A 47 -10.431 -1.815 -4.636 1.00 0.00 O ATOM 690 CB VAL A 47 -8.426 -1.113 -1.908 1.00 0.00 C ATOM 691 CG1 VAL A 47 -8.176 -2.604 -2.074 1.00 0.00 C ATOM 692 CG2 VAL A 47 -7.146 -0.390 -1.518 1.00 0.00 C ATOM 0 H VAL A 47 -8.964 1.307 -2.166 1.00 0.00 H new ATOM 0 HA VAL A 47 -8.292 -0.645 -4.010 1.00 0.00 H new ATOM 0 HB VAL A 47 -9.151 -0.978 -1.106 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -7.763 -3.009 -1.150 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -9.116 -3.107 -2.302 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -7.470 -2.766 -2.889 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -6.747 -0.826 -0.602 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -6.413 -0.491 -2.318 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -7.360 0.666 -1.354 1.00 0.00 H new ATOM 702 N GLY A 48 -11.252 -1.238 -2.622 1.00 0.00 N ATOM 703 CA GLY A 48 -12.519 -1.907 -2.851 1.00 0.00 C ATOM 704 C GLY A 48 -12.856 -2.901 -1.757 1.00 0.00 C ATOM 705 O GLY A 48 -13.823 -2.716 -1.017 1.00 0.00 O ATOM 0 H GLY A 48 -11.168 -0.777 -1.716 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.312 -1.163 -2.918 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -12.485 -2.424 -3.810 1.00 0.00 H new ATOM 709 N SER A 49 -12.058 -3.959 -1.655 1.00 0.00 N ATOM 710 CA SER A 49 -12.280 -4.989 -0.647 1.00 0.00 C ATOM 711 C SER A 49 -11.277 -4.857 0.495 1.00 0.00 C ATOM 712 O SER A 49 -10.751 -5.853 0.992 1.00 0.00 O ATOM 713 CB SER A 49 -12.173 -6.379 -1.277 1.00 0.00 C ATOM 714 OG SER A 49 -12.417 -7.394 -0.318 1.00 0.00 O ATOM 0 H SER A 49 -11.252 -4.125 -2.258 1.00 0.00 H new ATOM 0 HA SER A 49 -13.284 -4.857 -0.243 1.00 0.00 H new ATOM 0 HB2 SER A 49 -12.889 -6.467 -2.095 1.00 0.00 H new ATOM 0 HB3 SER A 49 -11.180 -6.511 -1.707 1.00 0.00 H new ATOM 0 HG SER A 49 -11.801 -7.286 0.436 1.00 0.00 H new ATOM 720 N ARG A 50 -11.017 -3.620 0.905 1.00 0.00 N ATOM 721 CA ARG A 50 -10.077 -3.356 1.988 1.00 0.00 C ATOM 722 C ARG A 50 -10.485 -2.112 2.771 1.00 0.00 C ATOM 723 O ARG A 50 -11.295 -1.309 2.306 1.00 0.00 O ATOM 724 CB ARG A 50 -8.663 -3.180 1.432 1.00 0.00 C ATOM 725 CG ARG A 50 -8.094 -4.443 0.805 1.00 0.00 C ATOM 726 CD ARG A 50 -7.721 -5.470 1.862 1.00 0.00 C ATOM 727 NE ARG A 50 -7.107 -6.659 1.278 1.00 0.00 N ATOM 728 CZ ARG A 50 -6.846 -7.765 1.966 1.00 0.00 C ATOM 729 NH1 ARG A 50 -7.144 -7.833 3.256 1.00 0.00 N ATOM 730 NH2 ARG A 50 -6.286 -8.806 1.363 1.00 0.00 N ATOM 0 H ARG A 50 -11.444 -2.785 0.504 1.00 0.00 H new ATOM 0 HA ARG A 50 -10.091 -4.211 2.664 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.671 -2.386 0.686 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -8.003 -2.855 2.236 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.826 -4.873 0.121 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -7.214 -4.192 0.213 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -7.032 -5.020 2.577 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -8.613 -5.759 2.418 1.00 0.00 H new ATOM 0 HE ARG A 50 -6.865 -6.639 0.287 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -7.575 -7.035 3.723 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -6.943 -8.683 3.782 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -6.056 -8.757 0.371 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -6.086 -9.655 1.892 1.00 0.00 H new ATOM 744 N THR A 51 -9.919 -1.958 3.964 1.00 0.00 N ATOM 745 CA THR A 51 -10.225 -0.813 4.813 1.00 0.00 C ATOM 746 C THR A 51 -8.982 0.033 5.063 1.00 0.00 C ATOM 747 O THR A 51 -7.894 -0.292 4.590 1.00 0.00 O ATOM 748 CB THR A 51 -10.810 -1.258 6.167 1.00 0.00 C ATOM 749 OG1 THR A 51 -9.958 -2.238 6.770 1.00 0.00 O ATOM 750 CG2 THR A 51 -12.207 -1.833 5.990 1.00 0.00 C ATOM 0 H THR A 51 -9.246 -2.612 4.364 1.00 0.00 H new ATOM 0 HA THR A 51 -10.967 -0.216 4.283 1.00 0.00 H new ATOM 0 HB THR A 51 -10.874 -0.384 6.815 1.00 0.00 H new ATOM 0 HG1 THR A 51 -10.336 -2.515 7.631 1.00 0.00 H new ATOM 0 HG21 THR A 51 -12.599 -2.140 6.959 1.00 0.00 H new ATOM 0 HG22 THR A 51 -12.860 -1.075 5.558 1.00 0.00 H new ATOM 0 HG23 THR A 51 -12.164 -2.696 5.326 1.00 0.00 H new ATOM 758 N GLN A 52 -9.152 1.120 5.810 1.00 0.00 N ATOM 759 CA GLN A 52 -8.043 2.013 6.122 1.00 0.00 C ATOM 760 C GLN A 52 -6.890 1.246 6.762 1.00 0.00 C ATOM 761 O GLN A 52 -5.799 1.161 6.198 1.00 0.00 O ATOM 762 CB GLN A 52 -8.508 3.131 7.056 1.00 0.00 C ATOM 763 CG GLN A 52 -9.653 3.958 6.493 1.00 0.00 C ATOM 764 CD GLN A 52 -10.556 4.518 7.574 1.00 0.00 C ATOM 765 OE1 GLN A 52 -10.330 4.297 8.764 1.00 0.00 O ATOM 766 NE2 GLN A 52 -11.587 5.248 7.165 1.00 0.00 N ATOM 0 H GLN A 52 -10.047 1.403 6.210 1.00 0.00 H new ATOM 0 HA GLN A 52 -7.690 2.452 5.189 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -8.819 2.694 8.005 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -7.666 3.789 7.269 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -9.247 4.779 5.903 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -10.243 3.341 5.816 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -11.737 5.406 6.168 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -12.229 5.651 7.847 1.00 0.00 H new ATOM 775 N ASP A 53 -7.140 0.690 7.942 1.00 0.00 N ATOM 776 CA ASP A 53 -6.123 -0.070 8.659 1.00 0.00 C ATOM 777 C ASP A 53 -5.420 -1.051 7.727 1.00 0.00 C ATOM 778 O ASP A 53 -4.212 -0.959 7.510 1.00 0.00 O ATOM 779 CB ASP A 53 -6.752 -0.824 9.832 1.00 0.00 C ATOM 780 CG ASP A 53 -7.607 0.074 10.705 1.00 0.00 C ATOM 781 OD1 ASP A 53 -7.144 1.181 11.051 1.00 0.00 O ATOM 782 OD2 ASP A 53 -8.739 -0.332 11.044 1.00 0.00 O ATOM 0 H ASP A 53 -8.038 0.751 8.422 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.383 0.632 9.043 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -7.362 -1.642 9.449 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -5.964 -1.271 10.438 1.00 0.00 H new ATOM 787 N GLU A 54 -6.185 -1.990 7.178 1.00 0.00 N ATOM 788 CA GLU A 54 -5.633 -2.990 6.270 1.00 0.00 C ATOM 789 C GLU A 54 -4.621 -2.360 5.318 1.00 0.00 C ATOM 790 O GLU A 54 -3.454 -2.751 5.289 1.00 0.00 O ATOM 791 CB GLU A 54 -6.754 -3.659 5.472 1.00 0.00 C ATOM 792 CG GLU A 54 -7.387 -4.842 6.185 1.00 0.00 C ATOM 793 CD GLU A 54 -6.481 -6.058 6.213 1.00 0.00 C ATOM 794 OE1 GLU A 54 -5.773 -6.294 5.212 1.00 0.00 O ATOM 795 OE2 GLU A 54 -6.481 -6.773 7.237 1.00 0.00 O ATOM 0 H GLU A 54 -7.187 -2.079 7.346 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.122 -3.745 6.868 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.526 -2.920 5.257 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.357 -3.993 4.514 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -7.636 -4.555 7.207 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -8.323 -5.102 5.690 1.00 0.00 H new ATOM 802 N CYS A 55 -5.077 -1.384 4.541 1.00 0.00 N ATOM 803 CA CYS A 55 -4.213 -0.700 3.585 1.00 0.00 C ATOM 804 C CYS A 55 -2.864 -0.367 4.214 1.00 0.00 C ATOM 805 O CYS A 55 -1.813 -0.675 3.651 1.00 0.00 O ATOM 806 CB CYS A 55 -4.884 0.578 3.082 1.00 0.00 C ATOM 807 SG CYS A 55 -6.395 0.294 2.130 1.00 0.00 S ATOM 0 H CYS A 55 -6.040 -1.048 4.554 1.00 0.00 H new ATOM 0 HA CYS A 55 -4.045 -1.369 2.741 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.120 1.212 3.937 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -4.175 1.128 2.463 1.00 0.00 H new ATOM 0 HG CYS A 55 -7.399 0.150 2.943 1.00 0.00 H new ATOM 813 N ILE A 56 -2.901 0.263 5.383 1.00 0.00 N ATOM 814 CA ILE A 56 -1.682 0.639 6.088 1.00 0.00 C ATOM 815 C ILE A 56 -0.826 -0.585 6.395 1.00 0.00 C ATOM 816 O ILE A 56 0.395 -0.559 6.234 1.00 0.00 O ATOM 817 CB ILE A 56 -1.996 1.375 7.403 1.00 0.00 C ATOM 818 CG1 ILE A 56 -2.819 2.634 7.125 1.00 0.00 C ATOM 819 CG2 ILE A 56 -0.708 1.728 8.133 1.00 0.00 C ATOM 820 CD1 ILE A 56 -3.745 3.013 8.259 1.00 0.00 C ATOM 0 H ILE A 56 -3.763 0.524 5.862 1.00 0.00 H new ATOM 0 HA ILE A 56 -1.130 1.310 5.429 1.00 0.00 H new ATOM 0 HB ILE A 56 -2.583 0.714 8.041 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -2.142 3.465 6.927 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -3.408 2.481 6.221 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -0.946 2.248 9.061 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -0.157 0.816 8.360 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -0.097 2.374 7.502 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -4.297 3.915 7.992 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.447 2.199 8.443 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -3.160 3.199 9.160 1.00 0.00 H new ATOM 832 N LEU A 57 -1.474 -1.658 6.836 1.00 0.00 N ATOM 833 CA LEU A 57 -0.772 -2.894 7.164 1.00 0.00 C ATOM 834 C LEU A 57 -0.099 -3.483 5.928 1.00 0.00 C ATOM 835 O LEU A 57 1.105 -3.740 5.927 1.00 0.00 O ATOM 836 CB LEU A 57 -1.745 -3.912 7.763 1.00 0.00 C ATOM 837 CG LEU A 57 -2.586 -3.422 8.942 1.00 0.00 C ATOM 838 CD1 LEU A 57 -3.606 -4.477 9.344 1.00 0.00 C ATOM 839 CD2 LEU A 57 -1.694 -3.063 10.121 1.00 0.00 C ATOM 0 H LEU A 57 -2.484 -1.697 6.975 1.00 0.00 H new ATOM 0 HA LEU A 57 -0.001 -2.661 7.898 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.420 -4.247 6.975 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -1.175 -4.783 8.086 1.00 0.00 H new ATOM 0 HG LEU A 57 -3.123 -2.525 8.633 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.196 -4.111 10.185 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.265 -4.685 8.501 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -3.089 -5.391 9.634 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.310 -2.716 10.951 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -1.129 -3.942 10.431 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.003 -2.273 9.827 1.00 0.00 H new ATOM 851 N HIS A 58 -0.885 -3.693 4.877 1.00 0.00 N ATOM 852 CA HIS A 58 -0.365 -4.249 3.633 1.00 0.00 C ATOM 853 C HIS A 58 0.775 -3.392 3.089 1.00 0.00 C ATOM 854 O HIS A 58 1.675 -3.893 2.415 1.00 0.00 O ATOM 855 CB HIS A 58 -1.479 -4.357 2.592 1.00 0.00 C ATOM 856 CG HIS A 58 -1.039 -4.983 1.305 1.00 0.00 C ATOM 857 ND1 HIS A 58 -0.264 -6.123 1.249 1.00 0.00 N ATOM 858 CD2 HIS A 58 -1.270 -4.624 0.020 1.00 0.00 C ATOM 859 CE1 HIS A 58 -0.036 -6.436 -0.014 1.00 0.00 C ATOM 860 NE2 HIS A 58 -0.636 -5.543 -0.780 1.00 0.00 N ATOM 0 H HIS A 58 -1.884 -3.487 4.862 1.00 0.00 H new ATOM 0 HA HIS A 58 0.022 -5.246 3.844 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.299 -4.942 3.009 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -1.870 -3.361 2.386 1.00 0.00 H new ATOM 0 HD1 HIS A 58 0.079 -6.643 2.057 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -1.846 -3.773 -0.314 1.00 0.00 H new ATOM 0 HE1 HIS A 58 0.543 -7.279 -0.361 1.00 0.00 H new ATOM 869 N PHE A 59 0.728 -2.098 3.386 1.00 0.00 N ATOM 870 CA PHE A 59 1.756 -1.171 2.926 1.00 0.00 C ATOM 871 C PHE A 59 3.106 -1.499 3.555 1.00 0.00 C ATOM 872 O PHE A 59 4.124 -1.574 2.866 1.00 0.00 O ATOM 873 CB PHE A 59 1.360 0.269 3.261 1.00 0.00 C ATOM 874 CG PHE A 59 2.535 1.190 3.428 1.00 0.00 C ATOM 875 CD1 PHE A 59 3.081 1.843 2.335 1.00 0.00 C ATOM 876 CD2 PHE A 59 3.094 1.401 4.678 1.00 0.00 C ATOM 877 CE1 PHE A 59 4.162 2.691 2.486 1.00 0.00 C ATOM 878 CE2 PHE A 59 4.174 2.248 4.835 1.00 0.00 C ATOM 879 CZ PHE A 59 4.710 2.893 3.737 1.00 0.00 C ATOM 0 H PHE A 59 -0.010 -1.667 3.943 1.00 0.00 H new ATOM 0 HA PHE A 59 1.845 -1.274 1.845 1.00 0.00 H new ATOM 0 HB2 PHE A 59 0.716 0.654 2.470 1.00 0.00 H new ATOM 0 HB3 PHE A 59 0.773 0.272 4.179 1.00 0.00 H new ATOM 0 HD1 PHE A 59 2.657 1.688 1.354 1.00 0.00 H new ATOM 0 HD2 PHE A 59 2.681 0.898 5.539 1.00 0.00 H new ATOM 0 HE1 PHE A 59 4.578 3.195 1.626 1.00 0.00 H new ATOM 0 HE2 PHE A 59 4.599 2.406 5.815 1.00 0.00 H new ATOM 0 HZ PHE A 59 5.556 3.554 3.857 1.00 0.00 H new ATOM 889 N LEU A 60 3.108 -1.693 4.870 1.00 0.00 N ATOM 890 CA LEU A 60 4.333 -2.012 5.594 1.00 0.00 C ATOM 891 C LEU A 60 5.118 -3.107 4.880 1.00 0.00 C ATOM 892 O LEU A 60 6.342 -3.038 4.773 1.00 0.00 O ATOM 893 CB LEU A 60 4.004 -2.453 7.022 1.00 0.00 C ATOM 894 CG LEU A 60 3.335 -1.404 7.911 1.00 0.00 C ATOM 895 CD1 LEU A 60 2.688 -2.062 9.119 1.00 0.00 C ATOM 896 CD2 LEU A 60 4.347 -0.355 8.351 1.00 0.00 C ATOM 0 H LEU A 60 2.275 -1.635 5.456 1.00 0.00 H new ATOM 0 HA LEU A 60 4.949 -1.114 5.630 1.00 0.00 H new ATOM 0 HB2 LEU A 60 3.353 -3.325 6.971 1.00 0.00 H new ATOM 0 HB3 LEU A 60 4.928 -2.773 7.504 1.00 0.00 H new ATOM 0 HG LEU A 60 2.555 -0.909 7.332 1.00 0.00 H new ATOM 0 HD11 LEU A 60 2.217 -1.300 9.740 1.00 0.00 H new ATOM 0 HD12 LEU A 60 1.934 -2.775 8.785 1.00 0.00 H new ATOM 0 HD13 LEU A 60 3.448 -2.584 9.700 1.00 0.00 H new ATOM 0 HD21 LEU A 60 3.854 0.384 8.983 1.00 0.00 H new ATOM 0 HD22 LEU A 60 5.148 -0.835 8.912 1.00 0.00 H new ATOM 0 HD23 LEU A 60 4.764 0.139 7.473 1.00 0.00 H new