USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 318 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 59 CYS SG : rot 160:sc= 0.135 USER MOD Set 1.2: A 62 CYS SG : rot -49:sc= -1.41 USER MOD Set 1.3: A 80 CYS SG : rot -126:sc= 0.245 USER MOD Set 1.4: A 83 CYS SG : rot 81:sc= 0.14 USER MOD Single : A 38 THR OG1 : rot 36:sc= 0.172 USER MOD Single : A 55 SER OG : rot -173:sc= 0.579 USER MOD Single : A 68 GLN :FLIP amide:sc= -0.0708 F(o=-0.8,f=-0.071) USER MOD Single : A 82 HIS : no HD1:sc= -0.245 X(o=-0.24,f=-0.025) USER MOD Single : A 84 GLN : amide:sc= -0.362 X(o=-0.36,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 234 N THR A 38 -3.856 -29.755 -41.431 1.00 0.00 N ATOM 235 CA THR A 38 -4.165 -31.103 -40.898 1.00 0.00 C ATOM 236 C THR A 38 -2.887 -31.873 -40.446 1.00 0.00 C ATOM 237 O THR A 38 -2.936 -32.700 -39.524 1.00 0.00 O ATOM 238 CB THR A 38 -4.966 -31.924 -41.955 1.00 0.00 C ATOM 239 OG1 THR A 38 -6.116 -31.166 -42.375 1.00 0.00 O ATOM 240 CG2 THR A 38 -5.428 -33.288 -41.408 1.00 0.00 C ATOM 0 HA THR A 38 -4.779 -30.971 -40.007 1.00 0.00 H new ATOM 0 HB THR A 38 -4.301 -32.114 -42.797 1.00 0.00 H new ATOM 0 HG1 THR A 38 -5.888 -30.213 -42.400 1.00 0.00 H new ATOM 0 HG21 THR A 38 -5.981 -33.822 -42.181 1.00 0.00 H new ATOM 0 HG22 THR A 38 -4.558 -33.875 -41.113 1.00 0.00 H new ATOM 0 HG23 THR A 38 -6.072 -33.134 -40.542 1.00 0.00 H new ATOM 248 N ILE A 39 -1.745 -31.541 -41.075 1.00 0.00 N ATOM 249 CA ILE A 39 -0.427 -32.122 -40.747 1.00 0.00 C ATOM 250 C ILE A 39 0.008 -31.720 -39.313 1.00 0.00 C ATOM 251 O ILE A 39 0.527 -32.568 -38.567 1.00 0.00 O ATOM 252 CB ILE A 39 0.675 -31.716 -41.829 1.00 0.00 C ATOM 253 CG1 ILE A 39 0.460 -32.493 -43.186 1.00 0.00 C ATOM 254 CG2 ILE A 39 2.131 -31.925 -41.306 1.00 0.00 C ATOM 255 CD1 ILE A 39 -0.796 -32.154 -43.990 1.00 0.00 C ATOM 0 H ILE A 39 -1.709 -30.857 -41.831 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.521 -33.208 -40.777 1.00 0.00 H new ATOM 0 HB ILE A 39 0.546 -30.650 -42.014 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.327 -32.312 -43.821 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.443 -33.560 -42.966 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.841 -31.634 -42.080 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.290 -31.312 -40.419 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.280 -32.975 -41.053 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -0.821 -32.758 -44.897 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -1.681 -32.365 -43.389 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.783 -31.097 -44.257 1.00 0.00 H new ATOM 267 N GLU A 40 -0.286 -30.454 -38.915 1.00 0.00 N ATOM 268 CA GLU A 40 0.159 -29.900 -37.604 1.00 0.00 C ATOM 269 C GLU A 40 -0.522 -30.669 -36.447 1.00 0.00 C ATOM 270 O GLU A 40 0.082 -30.859 -35.394 1.00 0.00 O ATOM 271 CB GLU A 40 -0.101 -28.353 -37.488 1.00 0.00 C ATOM 272 CG GLU A 40 -1.522 -27.947 -37.043 1.00 0.00 C ATOM 273 CD GLU A 40 -1.759 -26.422 -37.017 1.00 0.00 C ATOM 274 OE1 GLU A 40 -1.479 -25.783 -35.971 1.00 0.00 O ATOM 275 OE2 GLU A 40 -2.248 -25.871 -38.030 1.00 0.00 O ATOM 0 H GLU A 40 -0.827 -29.799 -39.479 1.00 0.00 H new ATOM 0 HA GLU A 40 1.238 -30.037 -37.535 1.00 0.00 H new ATOM 0 HB2 GLU A 40 0.615 -27.934 -36.781 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.102 -27.895 -38.456 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -2.247 -28.406 -37.715 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -1.709 -28.351 -36.048 1.00 0.00 H new ATOM 282 N ASP A 41 -1.778 -31.126 -36.686 1.00 0.00 N ATOM 283 CA ASP A 41 -2.569 -31.919 -35.715 1.00 0.00 C ATOM 284 C ASP A 41 -1.886 -33.263 -35.435 1.00 0.00 C ATOM 285 O ASP A 41 -1.614 -33.600 -34.284 1.00 0.00 O ATOM 286 CB ASP A 41 -4.000 -32.170 -36.252 1.00 0.00 C ATOM 287 CG ASP A 41 -4.760 -30.871 -36.534 1.00 0.00 C ATOM 288 OD1 ASP A 41 -4.557 -30.285 -37.610 1.00 0.00 O ATOM 289 OD2 ASP A 41 -5.561 -30.429 -35.683 1.00 0.00 O ATOM 0 H ASP A 41 -2.271 -30.953 -37.562 1.00 0.00 H new ATOM 0 HA ASP A 41 -2.631 -31.349 -34.788 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -3.942 -32.759 -37.167 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -4.557 -32.762 -35.527 1.00 0.00 H new ATOM 294 N ALA A 42 -1.589 -34.007 -36.521 1.00 0.00 N ATOM 295 CA ALA A 42 -0.948 -35.348 -36.456 1.00 0.00 C ATOM 296 C ALA A 42 0.371 -35.316 -35.652 1.00 0.00 C ATOM 297 O ALA A 42 0.658 -36.213 -34.848 1.00 0.00 O ATOM 298 CB ALA A 42 -0.700 -35.881 -37.885 1.00 0.00 C ATOM 0 H ALA A 42 -1.786 -33.698 -37.473 1.00 0.00 H new ATOM 0 HA ALA A 42 -1.628 -36.021 -35.934 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -0.230 -36.863 -37.831 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -1.650 -35.962 -38.413 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -0.044 -35.195 -38.421 1.00 0.00 H new ATOM 304 N ILE A 43 1.139 -34.240 -35.849 1.00 0.00 N ATOM 305 CA ILE A 43 2.459 -34.052 -35.229 1.00 0.00 C ATOM 306 C ILE A 43 2.335 -33.470 -33.788 1.00 0.00 C ATOM 307 O ILE A 43 3.193 -33.721 -32.924 1.00 0.00 O ATOM 308 CB ILE A 43 3.354 -33.135 -36.154 1.00 0.00 C ATOM 309 CG1 ILE A 43 3.397 -33.687 -37.621 1.00 0.00 C ATOM 310 CG2 ILE A 43 4.786 -32.993 -35.602 1.00 0.00 C ATOM 311 CD1 ILE A 43 4.006 -35.075 -37.758 1.00 0.00 C ATOM 0 H ILE A 43 0.860 -33.465 -36.450 1.00 0.00 H new ATOM 0 HA ILE A 43 2.943 -35.024 -35.132 1.00 0.00 H new ATOM 0 HB ILE A 43 2.895 -32.146 -36.163 1.00 0.00 H new ATOM 0 HG12 ILE A 43 2.382 -33.709 -38.017 1.00 0.00 H new ATOM 0 HG13 ILE A 43 3.965 -32.993 -38.240 1.00 0.00 H new ATOM 0 HG21 ILE A 43 5.370 -32.355 -36.266 1.00 0.00 H new ATOM 0 HG22 ILE A 43 4.750 -32.546 -34.608 1.00 0.00 H new ATOM 0 HG23 ILE A 43 5.252 -33.977 -35.541 1.00 0.00 H new ATOM 0 HD11 ILE A 43 3.994 -35.376 -38.806 1.00 0.00 H new ATOM 0 HD12 ILE A 43 5.034 -35.058 -37.397 1.00 0.00 H new ATOM 0 HD13 ILE A 43 3.426 -35.786 -37.170 1.00 0.00 H new ATOM 323 N ALA A 44 1.243 -32.727 -33.523 1.00 0.00 N ATOM 324 CA ALA A 44 0.986 -32.120 -32.194 1.00 0.00 C ATOM 325 C ALA A 44 0.512 -33.181 -31.177 1.00 0.00 C ATOM 326 O ALA A 44 0.747 -33.043 -29.972 1.00 0.00 O ATOM 327 CB ALA A 44 -0.038 -30.983 -32.308 1.00 0.00 C ATOM 0 H ALA A 44 0.519 -32.530 -34.213 1.00 0.00 H new ATOM 0 HA ALA A 44 1.925 -31.704 -31.829 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.213 -30.551 -31.323 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.345 -30.214 -32.979 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.975 -31.375 -32.704 1.00 0.00 H new ATOM 333 N ARG A 45 -0.172 -34.235 -31.664 1.00 0.00 N ATOM 334 CA ARG A 45 -0.600 -35.375 -30.818 1.00 0.00 C ATOM 335 C ARG A 45 0.461 -36.490 -30.810 1.00 0.00 C ATOM 336 O ARG A 45 0.351 -37.449 -30.039 1.00 0.00 O ATOM 337 CB ARG A 45 -1.982 -35.909 -31.279 1.00 0.00 C ATOM 338 CG ARG A 45 -2.021 -36.440 -32.728 1.00 0.00 C ATOM 339 CD ARG A 45 -3.451 -36.666 -33.249 1.00 0.00 C ATOM 340 NE ARG A 45 -4.219 -35.404 -33.332 1.00 0.00 N ATOM 341 CZ ARG A 45 -5.344 -35.226 -34.032 1.00 0.00 C ATOM 342 NH1 ARG A 45 -5.897 -36.233 -34.699 1.00 0.00 N ATOM 343 NH2 ARG A 45 -5.914 -34.034 -34.048 1.00 0.00 N ATOM 0 H ARG A 45 -0.443 -34.324 -32.643 1.00 0.00 H new ATOM 0 HA ARG A 45 -0.704 -35.019 -29.793 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -2.290 -36.709 -30.606 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.716 -35.109 -31.180 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -1.510 -35.733 -33.382 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -1.469 -37.379 -32.780 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -3.408 -37.129 -34.235 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -3.970 -37.363 -32.591 1.00 0.00 H new ATOM 0 HE ARG A 45 -3.860 -34.603 -32.812 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -5.463 -37.156 -34.681 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -6.756 -36.083 -35.229 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -5.495 -33.262 -33.530 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -6.773 -33.886 -34.579 1.00 0.00 H new ATOM 357 N ALA A 46 1.490 -36.356 -31.677 1.00 0.00 N ATOM 358 CA ALA A 46 2.629 -37.293 -31.725 1.00 0.00 C ATOM 359 C ALA A 46 3.469 -37.194 -30.436 1.00 0.00 C ATOM 360 O ALA A 46 3.690 -38.201 -29.756 1.00 0.00 O ATOM 361 CB ALA A 46 3.492 -37.020 -32.967 1.00 0.00 C ATOM 0 H ALA A 46 1.552 -35.599 -32.358 1.00 0.00 H new ATOM 0 HA ALA A 46 2.241 -38.309 -31.795 1.00 0.00 H new ATOM 0 HB1 ALA A 46 4.328 -37.718 -32.990 1.00 0.00 H new ATOM 0 HB2 ALA A 46 2.888 -37.148 -33.865 1.00 0.00 H new ATOM 0 HB3 ALA A 46 3.873 -35.999 -32.928 1.00 0.00 H new ATOM 367 N ARG A 47 3.920 -35.962 -30.107 1.00 0.00 N ATOM 368 CA ARG A 47 4.657 -35.670 -28.847 1.00 0.00 C ATOM 369 C ARG A 47 4.350 -34.249 -28.311 1.00 0.00 C ATOM 370 O ARG A 47 4.723 -33.914 -27.183 1.00 0.00 O ATOM 371 CB ARG A 47 6.197 -35.883 -29.062 1.00 0.00 C ATOM 372 CG ARG A 47 6.901 -34.946 -30.091 1.00 0.00 C ATOM 373 CD ARG A 47 7.372 -33.606 -29.489 1.00 0.00 C ATOM 374 NE ARG A 47 8.110 -32.762 -30.453 1.00 0.00 N ATOM 375 CZ ARG A 47 8.871 -31.698 -30.116 1.00 0.00 C ATOM 376 NH1 ARG A 47 9.026 -31.347 -28.849 1.00 0.00 N ATOM 377 NH2 ARG A 47 9.478 -31.001 -31.062 1.00 0.00 N ATOM 0 H ARG A 47 3.786 -35.144 -30.701 1.00 0.00 H new ATOM 0 HA ARG A 47 4.313 -36.369 -28.085 1.00 0.00 H new ATOM 0 HB2 ARG A 47 6.694 -35.764 -28.099 1.00 0.00 H new ATOM 0 HB3 ARG A 47 6.356 -36.914 -29.377 1.00 0.00 H new ATOM 0 HG2 ARG A 47 7.760 -35.466 -30.514 1.00 0.00 H new ATOM 0 HG3 ARG A 47 6.215 -34.743 -30.913 1.00 0.00 H new ATOM 0 HD2 ARG A 47 6.506 -33.055 -29.123 1.00 0.00 H new ATOM 0 HD3 ARG A 47 8.010 -33.806 -28.628 1.00 0.00 H new ATOM 0 HE ARG A 47 8.040 -33.000 -31.442 1.00 0.00 H new ATOM 0 HH11 ARG A 47 8.568 -31.882 -28.112 1.00 0.00 H new ATOM 0 HH12 ARG A 47 9.604 -30.541 -28.610 1.00 0.00 H new ATOM 0 HH21 ARG A 47 9.370 -31.268 -32.041 1.00 0.00 H new ATOM 0 HH22 ARG A 47 10.054 -30.197 -30.813 1.00 0.00 H new ATOM 391 N GLY A 48 3.663 -33.426 -29.124 1.00 0.00 N ATOM 392 CA GLY A 48 3.450 -32.011 -28.816 1.00 0.00 C ATOM 393 C GLY A 48 4.536 -31.142 -29.412 1.00 0.00 C ATOM 394 O GLY A 48 5.334 -30.525 -28.686 1.00 0.00 O ATOM 0 H GLY A 48 3.245 -33.726 -30.005 1.00 0.00 H new ATOM 0 HA2 GLY A 48 2.480 -31.696 -29.200 1.00 0.00 H new ATOM 0 HA3 GLY A 48 3.425 -31.873 -27.735 1.00 0.00 H new ATOM 398 N GLU A 49 4.589 -31.148 -30.753 1.00 0.00 N ATOM 399 CA GLU A 49 5.500 -30.303 -31.543 1.00 0.00 C ATOM 400 C GLU A 49 5.154 -28.824 -31.339 1.00 0.00 C ATOM 401 O GLU A 49 6.026 -27.995 -31.061 1.00 0.00 O ATOM 402 CB GLU A 49 5.367 -30.668 -33.041 1.00 0.00 C ATOM 403 CG GLU A 49 6.375 -29.975 -33.991 1.00 0.00 C ATOM 404 CD GLU A 49 7.840 -30.376 -33.739 1.00 0.00 C ATOM 405 OE1 GLU A 49 8.146 -31.593 -33.730 1.00 0.00 O ATOM 406 OE2 GLU A 49 8.687 -29.492 -33.511 1.00 0.00 O ATOM 0 H GLU A 49 3.994 -31.746 -31.326 1.00 0.00 H new ATOM 0 HA GLU A 49 6.525 -30.474 -31.214 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.480 -31.747 -33.145 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.357 -30.420 -33.369 1.00 0.00 H new ATOM 0 HG2 GLU A 49 6.114 -30.216 -35.022 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.279 -28.895 -33.882 1.00 0.00 H new ATOM 413 N ILE A 50 3.857 -28.526 -31.500 1.00 0.00 N ATOM 414 CA ILE A 50 3.315 -27.175 -31.375 1.00 0.00 C ATOM 415 C ILE A 50 3.400 -26.672 -29.904 1.00 0.00 C ATOM 416 O ILE A 50 2.932 -27.364 -28.985 1.00 0.00 O ATOM 417 CB ILE A 50 1.831 -27.125 -31.908 1.00 0.00 C ATOM 418 CG1 ILE A 50 1.771 -27.494 -33.435 1.00 0.00 C ATOM 419 CG2 ILE A 50 1.176 -25.752 -31.634 1.00 0.00 C ATOM 420 CD1 ILE A 50 2.574 -26.578 -34.357 1.00 0.00 C ATOM 0 H ILE A 50 3.151 -29.227 -31.723 1.00 0.00 H new ATOM 0 HA ILE A 50 3.920 -26.506 -31.987 1.00 0.00 H new ATOM 0 HB ILE A 50 1.256 -27.872 -31.360 1.00 0.00 H new ATOM 0 HG12 ILE A 50 2.131 -28.515 -33.560 1.00 0.00 H new ATOM 0 HG13 ILE A 50 0.729 -27.482 -33.755 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.155 -25.754 -32.015 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.163 -25.563 -30.561 1.00 0.00 H new ATOM 0 HG23 ILE A 50 1.748 -24.970 -32.133 1.00 0.00 H new ATOM 0 HD11 ILE A 50 2.468 -26.916 -35.388 1.00 0.00 H new ATOM 0 HD12 ILE A 50 2.202 -25.557 -34.270 1.00 0.00 H new ATOM 0 HD13 ILE A 50 3.626 -26.606 -34.072 1.00 0.00 H new ATOM 492 N SER A 55 -1.591 -22.737 -32.615 1.00 0.00 N ATOM 493 CA SER A 55 -2.920 -23.389 -32.587 1.00 0.00 C ATOM 494 C SER A 55 -2.884 -24.752 -31.862 1.00 0.00 C ATOM 495 O SER A 55 -1.917 -25.495 -31.982 1.00 0.00 O ATOM 496 CB SER A 55 -3.415 -23.562 -34.034 1.00 0.00 C ATOM 497 OG SER A 55 -3.510 -22.303 -34.689 1.00 0.00 O ATOM 0 HA SER A 55 -3.606 -22.754 -32.027 1.00 0.00 H new ATOM 0 HB2 SER A 55 -2.732 -24.211 -34.582 1.00 0.00 H new ATOM 0 HB3 SER A 55 -4.389 -24.051 -34.034 1.00 0.00 H new ATOM 0 HG SER A 55 -3.931 -22.422 -35.566 1.00 0.00 H new ATOM 503 N LEU A 56 -3.962 -25.070 -31.121 1.00 0.00 N ATOM 504 CA LEU A 56 -4.068 -26.322 -30.322 1.00 0.00 C ATOM 505 C LEU A 56 -5.344 -27.120 -30.693 1.00 0.00 C ATOM 506 O LEU A 56 -6.078 -26.729 -31.601 1.00 0.00 O ATOM 507 CB LEU A 56 -3.979 -25.982 -28.792 1.00 0.00 C ATOM 508 CG LEU A 56 -4.753 -24.711 -28.293 1.00 0.00 C ATOM 509 CD1 LEU A 56 -6.269 -24.819 -28.482 1.00 0.00 C ATOM 510 CD2 LEU A 56 -4.408 -24.375 -26.828 1.00 0.00 C ATOM 0 H LEU A 56 -4.786 -24.473 -31.054 1.00 0.00 H new ATOM 0 HA LEU A 56 -3.230 -26.976 -30.562 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -4.347 -26.842 -28.233 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -2.927 -25.860 -28.534 1.00 0.00 H new ATOM 0 HG LEU A 56 -4.414 -23.889 -28.924 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -6.747 -23.909 -28.118 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -6.495 -24.949 -29.540 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -6.645 -25.675 -27.923 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -4.963 -23.489 -26.518 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -4.679 -25.215 -26.189 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.339 -24.182 -26.741 1.00 0.00 H new ATOM 522 N ASP A 57 -5.583 -28.241 -29.985 1.00 0.00 N ATOM 523 CA ASP A 57 -6.744 -29.139 -30.224 1.00 0.00 C ATOM 524 C ASP A 57 -7.758 -29.062 -29.067 1.00 0.00 C ATOM 525 O ASP A 57 -8.881 -29.560 -29.176 1.00 0.00 O ATOM 526 CB ASP A 57 -6.272 -30.606 -30.362 1.00 0.00 C ATOM 527 CG ASP A 57 -5.222 -30.823 -31.448 1.00 0.00 C ATOM 528 OD1 ASP A 57 -4.052 -30.407 -31.242 1.00 0.00 O ATOM 529 OD2 ASP A 57 -5.535 -31.421 -32.507 1.00 0.00 O ATOM 0 H ASP A 57 -4.977 -28.556 -29.227 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.223 -28.809 -31.146 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -5.865 -30.937 -29.407 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.136 -31.236 -30.576 1.00 0.00 H new ATOM 534 N GLU A 58 -7.360 -28.424 -27.961 1.00 0.00 N ATOM 535 CA GLU A 58 -8.116 -28.429 -26.698 1.00 0.00 C ATOM 536 C GLU A 58 -8.281 -26.981 -26.211 1.00 0.00 C ATOM 537 O GLU A 58 -7.306 -26.346 -25.801 1.00 0.00 O ATOM 538 CB GLU A 58 -7.409 -29.270 -25.587 1.00 0.00 C ATOM 539 CG GLU A 58 -7.299 -30.803 -25.818 1.00 0.00 C ATOM 540 CD GLU A 58 -6.197 -31.269 -26.794 1.00 0.00 C ATOM 541 OE1 GLU A 58 -5.210 -30.533 -27.015 1.00 0.00 O ATOM 542 OE2 GLU A 58 -6.320 -32.381 -27.358 1.00 0.00 O ATOM 0 H GLU A 58 -6.496 -27.884 -27.914 1.00 0.00 H new ATOM 0 HA GLU A 58 -9.085 -28.889 -26.890 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -6.402 -28.875 -25.454 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -7.941 -29.107 -24.650 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -7.128 -31.283 -24.854 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -8.259 -31.163 -26.188 1.00 0.00 H new ATOM 549 N CYS A 59 -9.510 -26.468 -26.327 1.00 0.00 N ATOM 550 CA CYS A 59 -9.919 -25.156 -25.790 1.00 0.00 C ATOM 551 C CYS A 59 -9.563 -25.007 -24.302 1.00 0.00 C ATOM 552 O CYS A 59 -10.134 -25.700 -23.481 1.00 0.00 O ATOM 553 CB CYS A 59 -11.433 -25.012 -25.970 1.00 0.00 C ATOM 554 SG CYS A 59 -12.162 -23.588 -25.121 1.00 0.00 S ATOM 0 H CYS A 59 -10.266 -26.958 -26.805 1.00 0.00 H new ATOM 0 HA CYS A 59 -9.384 -24.377 -26.333 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -11.653 -24.935 -27.035 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -11.916 -25.920 -25.609 1.00 0.00 H new ATOM 0 HG CYS A 59 -13.312 -23.305 -25.658 1.00 0.00 H new ATOM 559 N GLU A 60 -8.667 -24.057 -23.959 1.00 0.00 N ATOM 560 CA GLU A 60 -8.141 -23.918 -22.570 1.00 0.00 C ATOM 561 C GLU A 60 -9.205 -23.416 -21.554 1.00 0.00 C ATOM 562 O GLU A 60 -8.927 -23.313 -20.357 1.00 0.00 O ATOM 563 CB GLU A 60 -6.895 -22.994 -22.556 1.00 0.00 C ATOM 564 CG GLU A 60 -7.141 -21.548 -23.037 1.00 0.00 C ATOM 565 CD GLU A 60 -5.907 -20.652 -22.859 1.00 0.00 C ATOM 566 OE1 GLU A 60 -4.909 -20.857 -23.575 1.00 0.00 O ATOM 567 OE2 GLU A 60 -5.915 -19.761 -21.980 1.00 0.00 O ATOM 0 H GLU A 60 -8.290 -23.374 -24.616 1.00 0.00 H new ATOM 0 HA GLU A 60 -7.857 -24.919 -22.244 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -6.500 -22.959 -21.541 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -6.124 -23.442 -23.183 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -7.427 -21.562 -24.089 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -7.978 -21.122 -22.484 1.00 0.00 H new ATOM 574 N GLU A 61 -10.416 -23.116 -22.047 1.00 0.00 N ATOM 575 CA GLU A 61 -11.559 -22.689 -21.217 1.00 0.00 C ATOM 576 C GLU A 61 -12.284 -23.920 -20.684 1.00 0.00 C ATOM 577 O GLU A 61 -12.378 -24.140 -19.478 1.00 0.00 O ATOM 578 CB GLU A 61 -12.554 -21.876 -22.091 1.00 0.00 C ATOM 579 CG GLU A 61 -11.942 -20.668 -22.821 1.00 0.00 C ATOM 580 CD GLU A 61 -12.113 -19.321 -22.088 1.00 0.00 C ATOM 581 OE1 GLU A 61 -11.454 -19.101 -21.063 1.00 0.00 O ATOM 582 OE2 GLU A 61 -12.916 -18.476 -22.559 1.00 0.00 O ATOM 0 H GLU A 61 -10.634 -23.163 -23.042 1.00 0.00 H new ATOM 0 HA GLU A 61 -11.195 -22.078 -20.391 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -12.993 -22.544 -22.831 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -13.368 -21.524 -21.457 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -10.878 -20.852 -22.972 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -12.395 -20.589 -23.809 1.00 0.00 H new ATOM 589 N CYS A 62 -12.780 -24.733 -21.633 1.00 0.00 N ATOM 590 CA CYS A 62 -13.789 -25.770 -21.349 1.00 0.00 C ATOM 591 C CYS A 62 -13.381 -27.147 -21.916 1.00 0.00 C ATOM 592 O CYS A 62 -14.179 -28.084 -21.898 1.00 0.00 O ATOM 593 CB CYS A 62 -15.149 -25.300 -21.924 1.00 0.00 C ATOM 594 SG CYS A 62 -15.299 -25.354 -23.746 1.00 0.00 S ATOM 0 H CYS A 62 -12.496 -24.691 -22.612 1.00 0.00 H new ATOM 0 HA CYS A 62 -13.871 -25.903 -20.270 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -15.938 -25.918 -21.494 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -15.329 -24.277 -21.593 1.00 0.00 H new ATOM 0 HG CYS A 62 -14.259 -24.790 -24.284 1.00 0.00 H new ATOM 599 N GLY A 63 -12.115 -27.252 -22.377 1.00 0.00 N ATOM 600 CA GLY A 63 -11.555 -28.478 -22.983 1.00 0.00 C ATOM 601 C GLY A 63 -12.334 -29.004 -24.187 1.00 0.00 C ATOM 602 O GLY A 63 -12.335 -30.206 -24.454 1.00 0.00 O ATOM 0 H GLY A 63 -11.448 -26.481 -22.338 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.528 -28.280 -23.290 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -11.516 -29.258 -22.223 1.00 0.00 H new ATOM 606 N ALA A 64 -12.988 -28.087 -24.916 1.00 0.00 N ATOM 607 CA ALA A 64 -13.813 -28.431 -26.091 1.00 0.00 C ATOM 608 C ALA A 64 -12.918 -28.635 -27.332 1.00 0.00 C ATOM 609 O ALA A 64 -11.929 -27.893 -27.488 1.00 0.00 O ATOM 610 CB ALA A 64 -14.863 -27.337 -26.346 1.00 0.00 C ATOM 0 H ALA A 64 -12.962 -27.088 -24.711 1.00 0.00 H new ATOM 0 HA ALA A 64 -14.337 -29.365 -25.891 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -15.464 -27.605 -27.215 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -15.509 -27.243 -25.473 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -14.361 -26.387 -26.530 1.00 0.00 H new ATOM 616 N PRO A 65 -13.243 -29.634 -28.220 1.00 0.00 N ATOM 617 CA PRO A 65 -12.468 -29.900 -29.453 1.00 0.00 C ATOM 618 C PRO A 65 -12.384 -28.671 -30.394 1.00 0.00 C ATOM 619 O PRO A 65 -13.404 -28.182 -30.901 1.00 0.00 O ATOM 620 CB PRO A 65 -13.234 -31.075 -30.128 1.00 0.00 C ATOM 621 CG PRO A 65 -13.981 -31.727 -29.006 1.00 0.00 C ATOM 622 CD PRO A 65 -14.376 -30.596 -28.084 1.00 0.00 C ATOM 0 HA PRO A 65 -11.428 -30.135 -29.228 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -13.913 -30.715 -30.901 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -12.548 -31.773 -30.607 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -14.858 -32.260 -29.374 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -13.358 -32.457 -28.489 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -15.324 -30.147 -28.381 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -14.493 -30.937 -27.055 1.00 0.00 H new ATOM 630 N ILE A 66 -11.156 -28.158 -30.549 1.00 0.00 N ATOM 631 CA ILE A 66 -10.827 -27.080 -31.491 1.00 0.00 C ATOM 632 C ILE A 66 -10.874 -27.620 -32.938 1.00 0.00 C ATOM 633 O ILE A 66 -10.206 -28.617 -33.229 1.00 0.00 O ATOM 634 CB ILE A 66 -9.385 -26.516 -31.178 1.00 0.00 C ATOM 635 CG1 ILE A 66 -9.322 -25.957 -29.735 1.00 0.00 C ATOM 636 CG2 ILE A 66 -8.938 -25.446 -32.213 1.00 0.00 C ATOM 637 CD1 ILE A 66 -9.958 -24.614 -29.556 1.00 0.00 C ATOM 0 H ILE A 66 -10.351 -28.485 -30.015 1.00 0.00 H new ATOM 0 HA ILE A 66 -11.556 -26.276 -31.384 1.00 0.00 H new ATOM 0 HB ILE A 66 -8.684 -27.346 -31.259 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -9.807 -26.666 -29.064 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -8.277 -25.893 -29.430 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -7.941 -25.087 -31.958 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -8.920 -25.888 -33.209 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -9.639 -24.611 -32.199 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -9.866 -24.304 -28.515 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -9.459 -23.887 -30.197 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -11.013 -24.672 -29.825 1.00 0.00 H new ATOM 649 N PRO A 67 -11.684 -27.012 -33.854 1.00 0.00 N ATOM 650 CA PRO A 67 -11.665 -27.374 -35.285 1.00 0.00 C ATOM 651 C PRO A 67 -10.468 -26.724 -35.996 1.00 0.00 C ATOM 652 O PRO A 67 -9.982 -25.655 -35.573 1.00 0.00 O ATOM 653 CB PRO A 67 -13.010 -26.815 -35.796 1.00 0.00 C ATOM 654 CG PRO A 67 -13.253 -25.606 -34.944 1.00 0.00 C ATOM 655 CD PRO A 67 -12.680 -25.942 -33.578 1.00 0.00 C ATOM 0 HA PRO A 67 -11.556 -28.443 -35.467 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -12.957 -26.553 -36.853 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -13.812 -27.546 -35.688 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -12.768 -24.726 -35.366 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -14.318 -25.382 -34.877 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -12.213 -25.072 -33.117 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -13.456 -26.287 -32.894 1.00 0.00 H new ATOM 663 N GLN A 68 -10.005 -27.357 -37.091 1.00 0.00 N ATOM 664 CA GLN A 68 -8.913 -26.811 -37.909 1.00 0.00 C ATOM 665 C GLN A 68 -9.340 -25.516 -38.620 1.00 0.00 C ATOM 666 O GLN A 68 -8.486 -24.799 -39.110 1.00 0.00 O ATOM 667 CB GLN A 68 -8.366 -27.826 -38.940 1.00 0.00 C ATOM 668 CG GLN A 68 -9.386 -28.330 -40.003 1.00 0.00 C ATOM 669 CD GLN A 68 -8.803 -28.470 -41.418 1.00 0.00 C ATOM 670 OE1 GLN A 68 -8.000 -27.499 -41.845 1.00 0.00 O flip ATOM 671 NE2 GLN A 68 -9.157 -29.388 -42.161 1.00 0.00 N flip ATOM 0 H GLN A 68 -10.373 -28.247 -37.427 1.00 0.00 H new ATOM 0 HA GLN A 68 -8.104 -26.586 -37.215 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -7.524 -27.369 -39.460 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -7.976 -28.689 -38.400 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -9.777 -29.297 -39.686 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -10.230 -27.641 -40.036 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -9.773 -30.120 -41.809 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -8.833 -29.415 -43.128 1.00 0.00 H new ATOM 680 N ALA A 69 -10.666 -25.230 -38.640 1.00 0.00 N ATOM 681 CA ALA A 69 -11.213 -23.980 -39.198 1.00 0.00 C ATOM 682 C ALA A 69 -10.733 -22.788 -38.364 1.00 0.00 C ATOM 683 O ALA A 69 -10.424 -21.729 -38.898 1.00 0.00 O ATOM 684 CB ALA A 69 -12.749 -24.030 -39.231 1.00 0.00 C ATOM 0 H ALA A 69 -11.378 -25.860 -38.270 1.00 0.00 H new ATOM 0 HA ALA A 69 -10.856 -23.864 -40.221 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -13.135 -23.099 -39.646 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -13.073 -24.865 -39.852 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -13.131 -24.161 -38.218 1.00 0.00 H new ATOM 690 N ARG A 70 -10.684 -22.987 -37.033 1.00 0.00 N ATOM 691 CA ARG A 70 -10.128 -22.005 -36.094 1.00 0.00 C ATOM 692 C ARG A 70 -8.594 -21.959 -36.164 1.00 0.00 C ATOM 693 O ARG A 70 -8.010 -20.916 -35.935 1.00 0.00 O ATOM 694 CB ARG A 70 -10.608 -22.284 -34.644 1.00 0.00 C ATOM 695 CG ARG A 70 -12.132 -22.075 -34.389 1.00 0.00 C ATOM 696 CD ARG A 70 -12.624 -20.623 -34.655 1.00 0.00 C ATOM 697 NE ARG A 70 -12.734 -20.320 -36.101 1.00 0.00 N ATOM 698 CZ ARG A 70 -12.824 -19.100 -36.651 1.00 0.00 C ATOM 699 NH1 ARG A 70 -12.899 -18.011 -35.902 1.00 0.00 N ATOM 700 NH2 ARG A 70 -12.871 -18.986 -37.968 1.00 0.00 N ATOM 0 H ARG A 70 -11.030 -23.834 -36.583 1.00 0.00 H new ATOM 0 HA ARG A 70 -10.500 -21.025 -36.392 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -10.352 -23.312 -34.387 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -10.052 -21.637 -33.965 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -12.694 -22.760 -35.024 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -12.357 -22.341 -33.356 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -13.595 -20.479 -34.181 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -11.935 -19.918 -34.190 1.00 0.00 H new ATOM 0 HE ARG A 70 -12.742 -21.115 -36.739 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -12.889 -18.090 -34.885 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -12.967 -17.093 -36.342 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -12.839 -19.821 -38.554 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -12.940 -18.064 -38.398 1.00 0.00 H new ATOM 714 N ARG A 71 -7.954 -23.105 -36.458 1.00 0.00 N ATOM 715 CA ARG A 71 -6.473 -23.200 -36.507 1.00 0.00 C ATOM 716 C ARG A 71 -5.882 -22.502 -37.754 1.00 0.00 C ATOM 717 O ARG A 71 -4.811 -21.886 -37.670 1.00 0.00 O ATOM 718 CB ARG A 71 -6.016 -24.684 -36.436 1.00 0.00 C ATOM 719 CG ARG A 71 -6.498 -25.430 -35.165 1.00 0.00 C ATOM 720 CD ARG A 71 -5.908 -26.846 -35.020 1.00 0.00 C ATOM 721 NE ARG A 71 -4.440 -26.831 -34.817 1.00 0.00 N ATOM 722 CZ ARG A 71 -3.751 -27.724 -34.079 1.00 0.00 C ATOM 723 NH1 ARG A 71 -4.354 -28.763 -33.556 1.00 0.00 N ATOM 724 NH2 ARG A 71 -2.455 -27.572 -33.886 1.00 0.00 N ATOM 0 H ARG A 71 -8.434 -23.981 -36.666 1.00 0.00 H new ATOM 0 HA ARG A 71 -6.088 -22.673 -35.634 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -6.385 -25.210 -37.316 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -4.927 -24.721 -36.476 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -6.232 -24.843 -34.286 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -7.586 -25.499 -35.185 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -6.383 -27.350 -34.178 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -6.142 -27.427 -35.912 1.00 0.00 H new ATOM 0 HE ARG A 71 -3.910 -26.087 -35.271 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -5.353 -28.902 -33.706 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -3.824 -29.433 -32.999 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -1.968 -26.775 -34.296 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -1.940 -28.251 -33.326 1.00 0.00 H new ATOM 738 N GLU A 72 -6.595 -22.598 -38.898 1.00 0.00 N ATOM 739 CA GLU A 72 -6.143 -22.012 -40.184 1.00 0.00 C ATOM 740 C GLU A 72 -6.540 -20.521 -40.274 1.00 0.00 C ATOM 741 O GLU A 72 -5.751 -19.688 -40.753 1.00 0.00 O ATOM 742 CB GLU A 72 -6.711 -22.822 -41.389 1.00 0.00 C ATOM 743 CG GLU A 72 -8.246 -22.834 -41.498 1.00 0.00 C ATOM 744 CD GLU A 72 -8.779 -23.676 -42.666 1.00 0.00 C ATOM 745 OE1 GLU A 72 -8.957 -23.126 -43.780 1.00 0.00 O ATOM 746 OE2 GLU A 72 -9.055 -24.878 -42.466 1.00 0.00 O ATOM 0 H GLU A 72 -7.492 -23.079 -38.959 1.00 0.00 H new ATOM 0 HA GLU A 72 -5.055 -22.071 -40.226 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -6.299 -22.410 -42.311 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -6.359 -23.851 -41.314 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -8.664 -23.216 -40.567 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -8.601 -21.809 -41.610 1.00 0.00 H new ATOM 753 N ALA A 73 -7.768 -20.194 -39.807 1.00 0.00 N ATOM 754 CA ALA A 73 -8.278 -18.802 -39.805 1.00 0.00 C ATOM 755 C ALA A 73 -7.594 -17.965 -38.718 1.00 0.00 C ATOM 756 O ALA A 73 -7.348 -16.765 -38.899 1.00 0.00 O ATOM 757 CB ALA A 73 -9.801 -18.779 -39.599 1.00 0.00 C ATOM 0 H ALA A 73 -8.424 -20.876 -39.426 1.00 0.00 H new ATOM 0 HA ALA A 73 -8.046 -18.366 -40.777 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -10.153 -17.747 -39.601 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -10.286 -19.329 -40.405 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -10.046 -19.244 -38.644 1.00 0.00 H new ATOM 763 N ILE A 74 -7.317 -18.608 -37.568 1.00 0.00 N ATOM 764 CA ILE A 74 -6.645 -17.974 -36.421 1.00 0.00 C ATOM 765 C ILE A 74 -5.361 -18.775 -36.095 1.00 0.00 C ATOM 766 O ILE A 74 -5.411 -19.735 -35.307 1.00 0.00 O ATOM 767 CB ILE A 74 -7.583 -17.914 -35.142 1.00 0.00 C ATOM 768 CG1 ILE A 74 -9.020 -17.425 -35.520 1.00 0.00 C ATOM 769 CG2 ILE A 74 -6.960 -17.023 -34.032 1.00 0.00 C ATOM 770 CD1 ILE A 74 -10.000 -17.394 -34.360 1.00 0.00 C ATOM 0 H ILE A 74 -7.555 -19.587 -37.409 1.00 0.00 H new ATOM 0 HA ILE A 74 -6.399 -16.947 -36.689 1.00 0.00 H new ATOM 0 HB ILE A 74 -7.670 -18.925 -34.745 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -8.949 -16.424 -35.946 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -9.418 -18.076 -36.299 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -7.624 -17.000 -33.168 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -5.994 -17.432 -33.736 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -6.824 -16.010 -34.412 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -10.970 -17.043 -34.712 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -10.105 -18.397 -33.946 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -9.629 -16.720 -33.588 1.00 0.00 H new ATOM 782 N PRO A 75 -4.196 -18.446 -36.751 1.00 0.00 N ATOM 783 CA PRO A 75 -2.899 -19.056 -36.396 1.00 0.00 C ATOM 784 C PRO A 75 -2.488 -18.619 -34.971 1.00 0.00 C ATOM 785 O PRO A 75 -2.034 -17.487 -34.751 1.00 0.00 O ATOM 786 CB PRO A 75 -1.929 -18.534 -37.495 1.00 0.00 C ATOM 787 CG PRO A 75 -2.562 -17.266 -37.991 1.00 0.00 C ATOM 788 CD PRO A 75 -4.059 -17.482 -37.882 1.00 0.00 C ATOM 0 HA PRO A 75 -2.910 -20.146 -36.370 1.00 0.00 H new ATOM 0 HB2 PRO A 75 -0.935 -18.348 -37.089 1.00 0.00 H new ATOM 0 HB3 PRO A 75 -1.814 -19.260 -38.300 1.00 0.00 H new ATOM 0 HG2 PRO A 75 -2.246 -16.411 -37.393 1.00 0.00 H new ATOM 0 HG3 PRO A 75 -2.270 -17.060 -39.021 1.00 0.00 H new ATOM 0 HD2 PRO A 75 -4.584 -16.549 -37.679 1.00 0.00 H new ATOM 0 HD3 PRO A 75 -4.473 -17.887 -38.805 1.00 0.00 H new ATOM 796 N GLY A 76 -2.728 -19.512 -34.006 1.00 0.00 N ATOM 797 CA GLY A 76 -2.545 -19.219 -32.585 1.00 0.00 C ATOM 798 C GLY A 76 -3.871 -19.165 -31.845 1.00 0.00 C ATOM 799 O GLY A 76 -4.094 -18.272 -31.017 1.00 0.00 O ATOM 0 H GLY A 76 -3.055 -20.460 -34.191 1.00 0.00 H new ATOM 0 HA2 GLY A 76 -1.909 -19.981 -32.136 1.00 0.00 H new ATOM 0 HA3 GLY A 76 -2.028 -18.266 -32.474 1.00 0.00 H new ATOM 803 N VAL A 77 -4.763 -20.125 -32.156 1.00 0.00 N ATOM 804 CA VAL A 77 -6.065 -20.248 -31.479 1.00 0.00 C ATOM 805 C VAL A 77 -5.904 -21.041 -30.163 1.00 0.00 C ATOM 806 O VAL A 77 -5.119 -21.994 -30.091 1.00 0.00 O ATOM 807 CB VAL A 77 -7.153 -20.923 -32.398 1.00 0.00 C ATOM 808 CG1 VAL A 77 -6.767 -22.366 -32.803 1.00 0.00 C ATOM 809 CG2 VAL A 77 -8.553 -20.875 -31.735 1.00 0.00 C ATOM 0 H VAL A 77 -4.603 -20.829 -32.876 1.00 0.00 H new ATOM 0 HA VAL A 77 -6.415 -19.240 -31.255 1.00 0.00 H new ATOM 0 HB VAL A 77 -7.198 -20.342 -33.319 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -7.548 -22.788 -33.435 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -5.825 -22.350 -33.351 1.00 0.00 H new ATOM 0 HG13 VAL A 77 -6.655 -22.978 -31.908 1.00 0.00 H new ATOM 0 HG21 VAL A 77 -9.283 -21.348 -32.392 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -8.523 -21.406 -30.784 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -8.839 -19.837 -31.563 1.00 0.00 H new ATOM 819 N ARG A 78 -6.627 -20.602 -29.118 1.00 0.00 N ATOM 820 CA ARG A 78 -6.623 -21.239 -27.782 1.00 0.00 C ATOM 821 C ARG A 78 -8.053 -21.657 -27.390 1.00 0.00 C ATOM 822 O ARG A 78 -8.260 -22.459 -26.474 1.00 0.00 O ATOM 823 CB ARG A 78 -6.074 -20.273 -26.680 1.00 0.00 C ATOM 824 CG ARG A 78 -4.836 -19.419 -27.056 1.00 0.00 C ATOM 825 CD ARG A 78 -5.209 -18.146 -27.841 1.00 0.00 C ATOM 826 NE ARG A 78 -4.025 -17.353 -28.197 1.00 0.00 N ATOM 827 CZ ARG A 78 -3.644 -16.215 -27.594 1.00 0.00 C ATOM 828 NH1 ARG A 78 -4.305 -15.754 -26.535 1.00 0.00 N ATOM 829 NH2 ARG A 78 -2.581 -15.570 -28.026 1.00 0.00 N ATOM 0 H ARG A 78 -7.238 -19.787 -29.174 1.00 0.00 H new ATOM 0 HA ARG A 78 -5.972 -22.111 -27.845 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -6.878 -19.597 -26.389 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -5.823 -20.867 -25.801 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -4.304 -19.138 -26.147 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -4.151 -20.022 -27.653 1.00 0.00 H new ATOM 0 HD2 ARG A 78 -5.746 -18.424 -28.748 1.00 0.00 H new ATOM 0 HD3 ARG A 78 -5.887 -17.537 -27.243 1.00 0.00 H new ATOM 0 HE ARG A 78 -3.445 -17.694 -28.964 1.00 0.00 H new ATOM 0 HH11 ARG A 78 -5.110 -16.266 -26.173 1.00 0.00 H new ATOM 0 HH12 ARG A 78 -4.007 -14.889 -26.085 1.00 0.00 H new ATOM 0 HH21 ARG A 78 -2.049 -15.935 -28.816 1.00 0.00 H new ATOM 0 HH22 ARG A 78 -2.289 -14.705 -27.570 1.00 0.00 H new ATOM 843 N LEU A 79 -9.026 -21.078 -28.096 1.00 0.00 N ATOM 844 CA LEU A 79 -10.433 -21.030 -27.682 1.00 0.00 C ATOM 845 C LEU A 79 -11.314 -21.680 -28.751 1.00 0.00 C ATOM 846 O LEU A 79 -11.159 -21.376 -29.940 1.00 0.00 O ATOM 847 CB LEU A 79 -10.823 -19.542 -27.520 1.00 0.00 C ATOM 848 CG LEU A 79 -9.884 -18.703 -26.606 1.00 0.00 C ATOM 849 CD1 LEU A 79 -10.137 -17.192 -26.767 1.00 0.00 C ATOM 850 CD2 LEU A 79 -10.022 -19.147 -25.145 1.00 0.00 C ATOM 0 H LEU A 79 -8.856 -20.619 -28.991 1.00 0.00 H new ATOM 0 HA LEU A 79 -10.573 -21.569 -26.745 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -10.849 -19.081 -28.507 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -11.835 -19.491 -27.118 1.00 0.00 H new ATOM 0 HG LEU A 79 -8.856 -18.885 -26.919 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -9.463 -16.639 -26.113 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -9.958 -16.901 -27.802 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -11.169 -16.965 -26.500 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -9.359 -18.550 -24.519 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -11.052 -19.007 -24.818 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -9.753 -20.200 -25.058 1.00 0.00 H new ATOM 862 N CYS A 80 -12.231 -22.580 -28.337 1.00 0.00 N ATOM 863 CA CYS A 80 -13.205 -23.197 -29.269 1.00 0.00 C ATOM 864 C CYS A 80 -14.141 -22.102 -29.768 1.00 0.00 C ATOM 865 O CYS A 80 -14.304 -21.105 -29.070 1.00 0.00 O ATOM 866 CB CYS A 80 -13.990 -24.337 -28.580 1.00 0.00 C ATOM 867 SG CYS A 80 -15.212 -23.793 -27.348 1.00 0.00 S ATOM 0 H CYS A 80 -12.319 -22.895 -27.371 1.00 0.00 H new ATOM 0 HA CYS A 80 -12.680 -23.645 -30.113 1.00 0.00 H new ATOM 0 HB2 CYS A 80 -14.503 -24.919 -29.346 1.00 0.00 H new ATOM 0 HB3 CYS A 80 -13.279 -25.005 -28.094 1.00 0.00 H new ATOM 0 HG CYS A 80 -14.985 -24.393 -26.217 1.00 0.00 H new ATOM 872 N ILE A 81 -14.782 -22.308 -30.935 1.00 0.00 N ATOM 873 CA ILE A 81 -15.514 -21.240 -31.680 1.00 0.00 C ATOM 874 C ILE A 81 -16.548 -20.479 -30.788 1.00 0.00 C ATOM 875 O ILE A 81 -16.819 -19.292 -31.003 1.00 0.00 O ATOM 876 CB ILE A 81 -16.195 -21.841 -32.981 1.00 0.00 C ATOM 877 CG1 ILE A 81 -16.981 -20.742 -33.781 1.00 0.00 C ATOM 878 CG2 ILE A 81 -17.084 -23.071 -32.645 1.00 0.00 C ATOM 879 CD1 ILE A 81 -17.619 -21.221 -35.075 1.00 0.00 C ATOM 0 H ILE A 81 -14.813 -23.217 -31.396 1.00 0.00 H new ATOM 0 HA ILE A 81 -14.778 -20.496 -31.986 1.00 0.00 H new ATOM 0 HB ILE A 81 -15.398 -22.197 -33.634 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -17.761 -20.335 -33.138 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -16.298 -19.924 -34.011 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -17.534 -23.456 -33.560 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -16.472 -23.848 -32.187 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -17.871 -22.773 -31.952 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -18.138 -20.391 -35.554 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -16.846 -21.600 -35.743 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -18.331 -22.017 -34.857 1.00 0.00 H new ATOM 891 N HIS A 82 -17.019 -21.163 -29.734 1.00 0.00 N ATOM 892 CA HIS A 82 -17.994 -20.628 -28.760 1.00 0.00 C ATOM 893 C HIS A 82 -17.304 -19.698 -27.728 1.00 0.00 C ATOM 894 O HIS A 82 -17.804 -18.607 -27.446 1.00 0.00 O ATOM 895 CB HIS A 82 -18.723 -21.807 -28.058 1.00 0.00 C ATOM 896 CG HIS A 82 -19.284 -22.811 -29.035 1.00 0.00 C ATOM 897 ND1 HIS A 82 -20.550 -22.735 -29.560 1.00 0.00 N ATOM 898 CD2 HIS A 82 -18.707 -23.887 -29.614 1.00 0.00 C ATOM 899 CE1 HIS A 82 -20.718 -23.709 -30.435 1.00 0.00 C ATOM 900 NE2 HIS A 82 -19.618 -24.425 -30.477 1.00 0.00 N ATOM 0 H HIS A 82 -16.731 -22.119 -29.528 1.00 0.00 H new ATOM 0 HA HIS A 82 -18.730 -20.024 -29.291 1.00 0.00 H new ATOM 0 HB2 HIS A 82 -18.028 -22.310 -27.386 1.00 0.00 H new ATOM 0 HB3 HIS A 82 -19.532 -21.414 -27.443 1.00 0.00 H new ATOM 0 HD2 HIS A 82 -17.708 -24.254 -29.428 1.00 0.00 H new ATOM 0 HE1 HIS A 82 -21.610 -23.887 -31.018 1.00 0.00 H new ATOM 0 HE2 HIS A 82 -19.469 -25.249 -31.059 1.00 0.00 H new ATOM 909 N CYS A 83 -16.142 -20.122 -27.166 1.00 0.00 N ATOM 910 CA CYS A 83 -15.368 -19.286 -26.213 1.00 0.00 C ATOM 911 C CYS A 83 -14.522 -18.228 -26.950 1.00 0.00 C ATOM 912 O CYS A 83 -14.022 -17.296 -26.325 1.00 0.00 O ATOM 913 CB CYS A 83 -14.425 -20.121 -25.326 1.00 0.00 C ATOM 914 SG CYS A 83 -15.196 -21.457 -24.370 1.00 0.00 S ATOM 0 H CYS A 83 -15.723 -21.033 -27.355 1.00 0.00 H new ATOM 0 HA CYS A 83 -16.111 -18.799 -25.581 1.00 0.00 H new ATOM 0 HB2 CYS A 83 -13.653 -20.556 -25.961 1.00 0.00 H new ATOM 0 HB3 CYS A 83 -13.924 -19.448 -24.631 1.00 0.00 H new ATOM 0 HG CYS A 83 -15.366 -22.495 -25.134 1.00 0.00 H new ATOM 919 N GLN A 84 -14.303 -18.414 -28.265 1.00 0.00 N ATOM 920 CA GLN A 84 -13.495 -17.481 -29.062 1.00 0.00 C ATOM 921 C GLN A 84 -14.330 -16.232 -29.365 1.00 0.00 C ATOM 922 O GLN A 84 -13.865 -15.115 -29.147 1.00 0.00 O ATOM 923 CB GLN A 84 -12.987 -18.168 -30.376 1.00 0.00 C ATOM 924 CG GLN A 84 -11.638 -17.638 -30.949 1.00 0.00 C ATOM 925 CD GLN A 84 -11.589 -16.117 -31.154 1.00 0.00 C ATOM 926 OE1 GLN A 84 -11.985 -15.607 -32.197 1.00 0.00 O ATOM 927 NE2 GLN A 84 -11.080 -15.388 -30.165 1.00 0.00 N ATOM 0 H GLN A 84 -14.675 -19.202 -28.795 1.00 0.00 H new ATOM 0 HA GLN A 84 -12.612 -17.185 -28.496 1.00 0.00 H new ATOM 0 HB2 GLN A 84 -12.883 -19.236 -30.187 1.00 0.00 H new ATOM 0 HB3 GLN A 84 -13.754 -18.053 -31.142 1.00 0.00 H new ATOM 0 HG2 GLN A 84 -10.832 -17.927 -30.274 1.00 0.00 H new ATOM 0 HG3 GLN A 84 -11.446 -18.127 -31.904 1.00 0.00 H new ATOM 0 HE21 GLN A 84 -10.759 -15.842 -29.310 1.00 0.00 H new ATOM 0 HE22 GLN A 84 -11.010 -14.375 -30.262 1.00 0.00 H new