USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 373 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 28 TYR OH : rot 150:sc= -0.098 USER MOD Single : A 31 THR OG1 : rot 80:sc= 1.13 USER MOD Single : A 35 GLN : amide:sc= -0.024 X(o=-0.024,f=-0.18) USER MOD Single : A 37 MET CE :methyl -118:sc= -6.23! (180deg=-9.61!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -1.61 K(o=-1.6,f=-2.4) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 120:sc= 0 USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 250 N ARG A 19 -11.465 -4.085 5.908 1.00 0.00 N ATOM 251 CA ARG A 19 -11.569 -5.262 5.054 1.00 0.00 C ATOM 252 C ARG A 19 -10.523 -5.223 3.944 1.00 0.00 C ATOM 253 O ARG A 19 -9.797 -6.194 3.728 1.00 0.00 O ATOM 254 CB ARG A 19 -12.970 -5.355 4.446 1.00 0.00 C ATOM 255 CG ARG A 19 -14.045 -5.740 5.450 1.00 0.00 C ATOM 256 CD ARG A 19 -14.010 -7.228 5.760 1.00 0.00 C ATOM 257 NE ARG A 19 -15.322 -7.736 6.153 1.00 0.00 N ATOM 258 CZ ARG A 19 -15.528 -8.969 6.601 1.00 0.00 C ATOM 259 NH1 ARG A 19 -14.514 -9.816 6.713 1.00 0.00 N ATOM 260 NH2 ARG A 19 -16.751 -9.357 6.939 1.00 0.00 N ATOM 0 HA ARG A 19 -11.388 -6.143 5.669 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -13.228 -4.394 4.000 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -12.959 -6.088 3.639 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -13.905 -5.172 6.370 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -15.025 -5.472 5.056 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -13.658 -7.773 4.884 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -13.294 -7.415 6.561 1.00 0.00 H new ATOM 0 HE ARG A 19 -16.124 -7.110 6.079 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.572 -9.521 6.455 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.676 -10.762 7.057 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -17.533 -8.708 6.855 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -16.909 -10.304 7.283 1.00 0.00 H new ATOM 274 N ARG A 20 -10.452 -4.095 3.244 1.00 0.00 N ATOM 275 CA ARG A 20 -9.496 -3.931 2.156 1.00 0.00 C ATOM 276 C ARG A 20 -8.072 -4.189 2.639 1.00 0.00 C ATOM 277 O ARG A 20 -7.210 -4.610 1.866 1.00 0.00 O ATOM 278 CB ARG A 20 -9.599 -2.523 1.567 1.00 0.00 C ATOM 279 CG ARG A 20 -11.002 -2.152 1.115 1.00 0.00 C ATOM 280 CD ARG A 20 -11.010 -0.844 0.341 1.00 0.00 C ATOM 281 NE ARG A 20 -12.108 -0.784 -0.621 1.00 0.00 N ATOM 282 CZ ARG A 20 -12.450 0.319 -1.278 1.00 0.00 C ATOM 283 NH1 ARG A 20 -11.784 1.448 -1.077 1.00 0.00 N ATOM 284 NH2 ARG A 20 -13.461 0.294 -2.138 1.00 0.00 N ATOM 0 H ARG A 20 -11.045 -3.282 3.411 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.736 -4.660 1.382 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.264 -1.801 2.312 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.920 -2.443 0.718 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.407 -2.948 0.490 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.655 -2.066 1.984 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.093 -0.011 1.038 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.062 -0.727 -0.184 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.641 -1.635 -0.798 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.007 1.471 -0.417 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.049 2.293 -1.583 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.976 -0.572 -2.295 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -13.723 1.141 -2.642 1.00 0.00 H new ATOM 298 N ILE A 21 -7.832 -3.933 3.921 1.00 0.00 N ATOM 299 CA ILE A 21 -6.513 -4.139 4.507 1.00 0.00 C ATOM 300 C ILE A 21 -6.290 -5.606 4.857 1.00 0.00 C ATOM 301 O ILE A 21 -5.209 -6.150 4.633 1.00 0.00 O ATOM 302 CB ILE A 21 -6.321 -3.284 5.774 1.00 0.00 C ATOM 303 CG1 ILE A 21 -6.615 -1.813 5.473 1.00 0.00 C ATOM 304 CG2 ILE A 21 -4.908 -3.448 6.313 1.00 0.00 C ATOM 305 CD1 ILE A 21 -6.465 -0.909 6.676 1.00 0.00 C ATOM 0 H ILE A 21 -8.534 -3.583 4.573 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.783 -3.833 3.758 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.022 -3.626 6.535 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.944 -1.470 4.685 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.631 -1.725 5.087 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.787 -2.838 7.208 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.732 -4.495 6.561 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.191 -3.129 5.557 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.689 0.119 6.389 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.155 -1.226 7.458 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -5.443 -0.967 7.050 1.00 0.00 H new ATOM 317 N GLU A 22 -7.320 -6.241 5.408 1.00 0.00 N ATOM 318 CA GLU A 22 -7.236 -7.646 5.788 1.00 0.00 C ATOM 319 C GLU A 22 -6.867 -8.513 4.588 1.00 0.00 C ATOM 320 O GLU A 22 -5.800 -9.126 4.555 1.00 0.00 O ATOM 321 CB GLU A 22 -8.564 -8.116 6.383 1.00 0.00 C ATOM 322 CG GLU A 22 -8.806 -7.621 7.799 1.00 0.00 C ATOM 323 CD GLU A 22 -8.156 -8.505 8.846 1.00 0.00 C ATOM 324 OE1 GLU A 22 -8.624 -9.648 9.030 1.00 0.00 O ATOM 325 OE2 GLU A 22 -7.180 -8.054 9.480 1.00 0.00 O ATOM 0 H GLU A 22 -8.222 -5.805 5.601 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.454 -7.747 6.540 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -9.379 -7.776 5.744 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -8.589 -9.206 6.379 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -8.420 -6.606 7.896 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -9.879 -7.573 7.985 1.00 0.00 H new ATOM 332 N VAL A 23 -7.759 -8.561 3.604 1.00 0.00 N ATOM 333 CA VAL A 23 -7.529 -9.353 2.401 1.00 0.00 C ATOM 334 C VAL A 23 -6.172 -9.033 1.784 1.00 0.00 C ATOM 335 O VAL A 23 -5.455 -9.929 1.339 1.00 0.00 O ATOM 336 CB VAL A 23 -8.629 -9.110 1.351 1.00 0.00 C ATOM 337 CG1 VAL A 23 -8.378 -9.954 0.110 1.00 0.00 C ATOM 338 CG2 VAL A 23 -10.001 -9.405 1.938 1.00 0.00 C ATOM 0 H VAL A 23 -8.648 -8.061 3.616 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.550 -10.400 2.702 1.00 0.00 H new ATOM 0 HB VAL A 23 -8.603 -8.060 1.059 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.165 -9.769 -0.621 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.413 -9.689 -0.321 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.376 -11.009 0.382 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.766 -9.228 1.182 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.043 -10.446 2.260 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.179 -8.753 2.793 1.00 0.00 H new ATOM 348 N ALA A 24 -5.826 -7.750 1.762 1.00 0.00 N ATOM 349 CA ALA A 24 -4.554 -7.312 1.202 1.00 0.00 C ATOM 350 C ALA A 24 -3.380 -7.915 1.967 1.00 0.00 C ATOM 351 O ALA A 24 -2.482 -8.515 1.375 1.00 0.00 O ATOM 352 CB ALA A 24 -4.468 -5.793 1.211 1.00 0.00 C ATOM 0 H ALA A 24 -6.409 -6.996 2.126 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.500 -7.662 0.171 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.513 -5.480 0.790 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.281 -5.379 0.614 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.549 -5.430 2.236 1.00 0.00 H new ATOM 358 N LEU A 25 -3.393 -7.751 3.285 1.00 0.00 N ATOM 359 CA LEU A 25 -2.329 -8.278 4.132 1.00 0.00 C ATOM 360 C LEU A 25 -2.138 -9.773 3.898 1.00 0.00 C ATOM 361 O LEU A 25 -1.023 -10.235 3.651 1.00 0.00 O ATOM 362 CB LEU A 25 -2.647 -8.018 5.606 1.00 0.00 C ATOM 363 CG LEU A 25 -2.185 -6.672 6.165 1.00 0.00 C ATOM 364 CD1 LEU A 25 -2.617 -6.519 7.615 1.00 0.00 C ATOM 365 CD2 LEU A 25 -0.674 -6.534 6.040 1.00 0.00 C ATOM 0 H LEU A 25 -4.129 -7.257 3.790 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.403 -7.766 3.871 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.726 -8.095 5.743 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.193 -8.811 6.200 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.653 -5.878 5.582 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.279 -5.555 7.996 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.704 -6.574 7.679 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.178 -7.319 8.212 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.362 -5.570 6.443 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.188 -7.335 6.598 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.388 -6.598 4.990 1.00 0.00 H new ATOM 377 N ILE A 26 -3.231 -10.524 3.975 1.00 0.00 N ATOM 378 CA ILE A 26 -3.183 -11.966 3.768 1.00 0.00 C ATOM 379 C ILE A 26 -2.556 -12.308 2.421 1.00 0.00 C ATOM 380 O ILE A 26 -1.537 -12.994 2.355 1.00 0.00 O ATOM 381 CB ILE A 26 -4.588 -12.592 3.842 1.00 0.00 C ATOM 382 CG1 ILE A 26 -5.223 -12.316 5.206 1.00 0.00 C ATOM 383 CG2 ILE A 26 -4.515 -14.089 3.579 1.00 0.00 C ATOM 384 CD1 ILE A 26 -6.695 -11.975 5.129 1.00 0.00 C ATOM 0 H ILE A 26 -4.161 -10.158 4.179 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.568 -12.379 4.567 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.213 -12.137 3.073 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.094 -13.192 5.842 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.692 -11.493 5.685 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.516 -14.517 3.635 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.100 -14.264 2.586 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.877 -14.559 4.327 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.079 -11.792 6.133 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.830 -11.081 4.520 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.238 -12.806 4.679 1.00 0.00 H new ATOM 396 N GLU A 27 -3.173 -11.822 1.347 1.00 0.00 N ATOM 397 CA GLU A 27 -2.674 -12.075 0.001 1.00 0.00 C ATOM 398 C GLU A 27 -1.200 -11.697 -0.113 1.00 0.00 C ATOM 399 O GLU A 27 -0.387 -12.469 -0.622 1.00 0.00 O ATOM 400 CB GLU A 27 -3.494 -11.292 -1.027 1.00 0.00 C ATOM 401 CG GLU A 27 -4.880 -11.866 -1.264 1.00 0.00 C ATOM 402 CD GLU A 27 -4.880 -12.986 -2.287 1.00 0.00 C ATOM 403 OE1 GLU A 27 -4.664 -14.151 -1.893 1.00 0.00 O ATOM 404 OE2 GLU A 27 -5.097 -12.697 -3.483 1.00 0.00 O ATOM 0 H GLU A 27 -4.018 -11.252 1.384 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.774 -13.141 -0.201 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.590 -10.259 -0.692 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.952 -11.272 -1.972 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -5.281 -12.240 -0.322 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.546 -11.071 -1.601 1.00 0.00 H new ATOM 411 N TYR A 28 -0.863 -10.503 0.363 1.00 0.00 N ATOM 412 CA TYR A 28 0.512 -10.020 0.312 1.00 0.00 C ATOM 413 C TYR A 28 1.458 -10.995 1.007 1.00 0.00 C ATOM 414 O TYR A 28 2.452 -11.431 0.428 1.00 0.00 O ATOM 415 CB TYR A 28 0.614 -8.640 0.963 1.00 0.00 C ATOM 416 CG TYR A 28 1.931 -7.944 0.704 1.00 0.00 C ATOM 417 CD1 TYR A 28 2.465 -7.881 -0.577 1.00 0.00 C ATOM 418 CD2 TYR A 28 2.642 -7.351 1.740 1.00 0.00 C ATOM 419 CE1 TYR A 28 3.669 -7.247 -0.819 1.00 0.00 C ATOM 420 CE2 TYR A 28 3.845 -6.714 1.508 1.00 0.00 C ATOM 421 CZ TYR A 28 4.354 -6.665 0.227 1.00 0.00 C ATOM 422 OH TYR A 28 5.554 -6.032 -0.009 1.00 0.00 O ATOM 0 H TYR A 28 -1.523 -9.852 0.788 1.00 0.00 H new ATOM 0 HA TYR A 28 0.805 -9.943 -0.735 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -0.198 -8.013 0.594 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.473 -8.744 2.039 1.00 0.00 H new ATOM 0 HD1 TYR A 28 1.930 -8.335 -1.398 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.247 -7.389 2.744 1.00 0.00 H new ATOM 0 HE1 TYR A 28 4.071 -7.208 -1.821 1.00 0.00 H new ATOM 0 HE2 TYR A 28 4.384 -6.257 2.325 1.00 0.00 H new ATOM 0 HH TYR A 28 5.674 -5.306 0.638 1.00 0.00 H new ATOM 432 N ARG A 29 1.139 -11.332 2.252 1.00 0.00 N ATOM 433 CA ARG A 29 1.960 -12.254 3.028 1.00 0.00 C ATOM 434 C ARG A 29 2.226 -13.535 2.244 1.00 0.00 C ATOM 435 O ARG A 29 3.374 -13.951 2.088 1.00 0.00 O ATOM 436 CB ARG A 29 1.274 -12.588 4.354 1.00 0.00 C ATOM 437 CG ARG A 29 2.246 -12.868 5.489 1.00 0.00 C ATOM 438 CD ARG A 29 1.583 -13.653 6.610 1.00 0.00 C ATOM 439 NE ARG A 29 2.516 -13.960 7.690 1.00 0.00 N ATOM 440 CZ ARG A 29 2.136 -14.352 8.901 1.00 0.00 C ATOM 441 NH1 ARG A 29 0.848 -14.485 9.184 1.00 0.00 N ATOM 442 NH2 ARG A 29 3.046 -14.614 9.831 1.00 0.00 N ATOM 0 H ARG A 29 0.318 -10.981 2.745 1.00 0.00 H new ATOM 0 HA ARG A 29 2.914 -11.768 3.233 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.627 -11.758 4.638 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.633 -13.458 4.213 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.101 -13.427 5.108 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.630 -11.926 5.881 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.745 -13.080 7.007 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.174 -14.581 6.210 1.00 0.00 H new ATOM 0 HE ARG A 29 3.515 -13.868 7.504 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.146 -14.286 8.471 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.559 -14.786 10.115 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.038 -14.514 9.616 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.753 -14.915 10.761 1.00 0.00 H new ATOM 456 N GLU A 30 1.158 -14.157 1.754 1.00 0.00 N ATOM 457 CA GLU A 30 1.278 -15.391 0.988 1.00 0.00 C ATOM 458 C GLU A 30 2.236 -15.212 -0.186 1.00 0.00 C ATOM 459 O GLU A 30 3.115 -16.043 -0.419 1.00 0.00 O ATOM 460 CB GLU A 30 -0.094 -15.837 0.478 1.00 0.00 C ATOM 461 CG GLU A 30 -0.995 -16.398 1.565 1.00 0.00 C ATOM 462 CD GLU A 30 -2.042 -17.351 1.021 1.00 0.00 C ATOM 463 OE1 GLU A 30 -2.742 -16.975 0.058 1.00 0.00 O ATOM 464 OE2 GLU A 30 -2.161 -18.472 1.558 1.00 0.00 O ATOM 0 H GLU A 30 0.201 -13.826 1.874 1.00 0.00 H new ATOM 0 HA GLU A 30 1.679 -16.160 1.648 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.591 -14.988 0.008 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.043 -16.594 -0.295 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -0.386 -16.917 2.305 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.491 -15.576 2.081 1.00 0.00 H new ATOM 471 N THR A 31 2.059 -14.122 -0.926 1.00 0.00 N ATOM 472 CA THR A 31 2.904 -13.833 -2.077 1.00 0.00 C ATOM 473 C THR A 31 4.374 -13.768 -1.677 1.00 0.00 C ATOM 474 O THR A 31 5.238 -14.325 -2.356 1.00 0.00 O ATOM 475 CB THR A 31 2.507 -12.504 -2.747 1.00 0.00 C ATOM 476 OG1 THR A 31 1.082 -12.424 -2.869 1.00 0.00 O ATOM 477 CG2 THR A 31 3.146 -12.379 -4.122 1.00 0.00 C ATOM 0 H THR A 31 1.337 -13.424 -0.748 1.00 0.00 H new ATOM 0 HA THR A 31 2.759 -14.647 -2.788 1.00 0.00 H new ATOM 0 HB THR A 31 2.865 -11.686 -2.122 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.695 -12.150 -2.011 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.851 -11.433 -4.576 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.231 -12.412 -4.023 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.814 -13.203 -4.754 1.00 0.00 H new ATOM 485 N LEU A 32 4.651 -13.085 -0.572 1.00 0.00 N ATOM 486 CA LEU A 32 6.018 -12.948 -0.080 1.00 0.00 C ATOM 487 C LEU A 32 6.610 -14.309 0.271 1.00 0.00 C ATOM 488 O LEU A 32 7.765 -14.593 -0.043 1.00 0.00 O ATOM 489 CB LEU A 32 6.051 -12.033 1.146 1.00 0.00 C ATOM 490 CG LEU A 32 5.616 -10.585 0.915 1.00 0.00 C ATOM 491 CD1 LEU A 32 5.837 -9.755 2.169 1.00 0.00 C ATOM 492 CD2 LEU A 32 6.368 -9.985 -0.264 1.00 0.00 C ATOM 0 H LEU A 32 3.948 -12.618 0.000 1.00 0.00 H new ATOM 0 HA LEU A 32 6.620 -12.504 -0.873 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.410 -12.466 1.915 1.00 0.00 H new ATOM 0 HB3 LEU A 32 7.066 -12.027 1.543 1.00 0.00 H new ATOM 0 HG LEU A 32 4.551 -10.578 0.683 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.522 -8.728 1.986 1.00 0.00 H new ATOM 0 HD12 LEU A 32 5.253 -10.173 2.989 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.895 -9.768 2.433 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.046 -8.954 -0.414 1.00 0.00 H new ATOM 0 HD22 LEU A 32 7.439 -10.005 -0.061 1.00 0.00 H new ATOM 0 HD23 LEU A 32 6.158 -10.565 -1.163 1.00 0.00 H new ATOM 504 N GLU A 33 5.809 -15.147 0.921 1.00 0.00 N ATOM 505 CA GLU A 33 6.254 -16.479 1.313 1.00 0.00 C ATOM 506 C GLU A 33 6.609 -17.317 0.088 1.00 0.00 C ATOM 507 O GLU A 33 7.618 -18.021 0.076 1.00 0.00 O ATOM 508 CB GLU A 33 5.170 -17.184 2.131 1.00 0.00 C ATOM 509 CG GLU A 33 4.904 -16.534 3.478 1.00 0.00 C ATOM 510 CD GLU A 33 3.516 -16.837 4.008 1.00 0.00 C ATOM 511 OE1 GLU A 33 2.781 -17.598 3.345 1.00 0.00 O ATOM 512 OE2 GLU A 33 3.164 -16.314 5.086 1.00 0.00 O ATOM 0 H GLU A 33 4.849 -14.927 1.187 1.00 0.00 H new ATOM 0 HA GLU A 33 7.148 -16.369 1.927 1.00 0.00 H new ATOM 0 HB2 GLU A 33 4.245 -17.199 1.555 1.00 0.00 H new ATOM 0 HB3 GLU A 33 5.464 -18.222 2.290 1.00 0.00 H new ATOM 0 HG2 GLU A 33 5.647 -16.880 4.197 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.026 -15.455 3.387 1.00 0.00 H new ATOM 519 N GLU A 34 5.770 -17.235 -0.940 1.00 0.00 N ATOM 520 CA GLU A 34 5.994 -17.987 -2.169 1.00 0.00 C ATOM 521 C GLU A 34 7.090 -17.340 -3.011 1.00 0.00 C ATOM 522 O GLU A 34 7.708 -17.993 -3.851 1.00 0.00 O ATOM 523 CB GLU A 34 4.700 -18.078 -2.980 1.00 0.00 C ATOM 524 CG GLU A 34 3.703 -19.082 -2.426 1.00 0.00 C ATOM 525 CD GLU A 34 3.917 -20.480 -2.974 1.00 0.00 C ATOM 526 OE1 GLU A 34 3.857 -20.648 -4.210 1.00 0.00 O ATOM 527 OE2 GLU A 34 4.143 -21.405 -2.167 1.00 0.00 O ATOM 0 H GLU A 34 4.930 -16.656 -0.946 1.00 0.00 H new ATOM 0 HA GLU A 34 6.315 -18.992 -1.896 1.00 0.00 H new ATOM 0 HB2 GLU A 34 4.232 -17.094 -3.013 1.00 0.00 H new ATOM 0 HB3 GLU A 34 4.943 -18.349 -4.007 1.00 0.00 H new ATOM 0 HG2 GLU A 34 3.783 -19.106 -1.339 1.00 0.00 H new ATOM 0 HG3 GLU A 34 2.691 -18.753 -2.664 1.00 0.00 H new ATOM 534 N GLN A 35 7.324 -16.052 -2.778 1.00 0.00 N ATOM 535 CA GLN A 35 8.344 -15.316 -3.516 1.00 0.00 C ATOM 536 C GLN A 35 9.734 -15.874 -3.226 1.00 0.00 C ATOM 537 O GLN A 35 10.691 -15.588 -3.944 1.00 0.00 O ATOM 538 CB GLN A 35 8.292 -13.831 -3.155 1.00 0.00 C ATOM 539 CG GLN A 35 7.484 -12.995 -4.134 1.00 0.00 C ATOM 540 CD GLN A 35 7.994 -11.572 -4.246 1.00 0.00 C ATOM 541 OE1 GLN A 35 9.185 -11.342 -4.463 1.00 0.00 O ATOM 542 NE2 GLN A 35 7.094 -10.606 -4.098 1.00 0.00 N ATOM 0 H GLN A 35 6.822 -15.497 -2.085 1.00 0.00 H new ATOM 0 HA GLN A 35 8.141 -15.431 -4.581 1.00 0.00 H new ATOM 0 HB2 GLN A 35 7.864 -13.723 -2.158 1.00 0.00 H new ATOM 0 HB3 GLN A 35 9.309 -13.441 -3.110 1.00 0.00 H new ATOM 0 HG2 GLN A 35 7.512 -13.465 -5.117 1.00 0.00 H new ATOM 0 HG3 GLN A 35 6.441 -12.979 -3.818 1.00 0.00 H new ATOM 0 HE21 GLN A 35 6.118 -10.842 -3.919 1.00 0.00 H new ATOM 0 HE22 GLN A 35 7.379 -9.629 -4.163 1.00 0.00 H new ATOM 551 N GLY A 36 9.837 -16.672 -2.167 1.00 0.00 N ATOM 552 CA GLY A 36 11.114 -17.256 -1.800 1.00 0.00 C ATOM 553 C GLY A 36 11.593 -16.794 -0.438 1.00 0.00 C ATOM 554 O GLY A 36 12.546 -17.347 0.112 1.00 0.00 O ATOM 0 H GLY A 36 9.059 -16.924 -1.557 1.00 0.00 H new ATOM 0 HA2 GLY A 36 11.027 -18.343 -1.802 1.00 0.00 H new ATOM 0 HA3 GLY A 36 11.859 -16.995 -2.552 1.00 0.00 H new ATOM 558 N MET A 37 10.933 -15.778 0.106 1.00 0.00 N ATOM 559 CA MET A 37 11.299 -15.242 1.412 1.00 0.00 C ATOM 560 C MET A 37 10.947 -16.227 2.522 1.00 0.00 C ATOM 561 O MET A 37 9.774 -16.426 2.842 1.00 0.00 O ATOM 562 CB MET A 37 10.591 -13.907 1.656 1.00 0.00 C ATOM 563 CG MET A 37 10.887 -12.860 0.596 1.00 0.00 C ATOM 564 SD MET A 37 9.646 -11.553 0.543 1.00 0.00 S ATOM 565 CE MET A 37 9.534 -11.123 2.278 1.00 0.00 C ATOM 0 H MET A 37 10.142 -15.309 -0.336 1.00 0.00 H new ATOM 0 HA MET A 37 12.377 -15.081 1.422 1.00 0.00 H new ATOM 0 HB2 MET A 37 9.515 -14.078 1.696 1.00 0.00 H new ATOM 0 HB3 MET A 37 10.889 -13.520 2.630 1.00 0.00 H new ATOM 0 HG2 MET A 37 11.865 -12.419 0.790 1.00 0.00 H new ATOM 0 HG3 MET A 37 10.942 -13.342 -0.380 1.00 0.00 H new ATOM 0 HE1 MET A 37 8.524 -11.320 2.637 1.00 0.00 H new ATOM 0 HE2 MET A 37 10.245 -11.722 2.848 1.00 0.00 H new ATOM 0 HE3 MET A 37 9.765 -10.066 2.406 1.00 0.00 H new ATOM 575 N LYS A 38 11.969 -16.843 3.106 1.00 0.00 N ATOM 576 CA LYS A 38 11.768 -17.808 4.181 1.00 0.00 C ATOM 577 C LYS A 38 12.254 -17.246 5.514 1.00 0.00 C ATOM 578 O LYS A 38 12.530 -17.995 6.450 1.00 0.00 O ATOM 579 CB LYS A 38 12.504 -19.113 3.867 1.00 0.00 C ATOM 580 CG LYS A 38 12.060 -19.764 2.569 1.00 0.00 C ATOM 581 CD LYS A 38 12.297 -21.265 2.589 1.00 0.00 C ATOM 582 CE LYS A 38 11.213 -21.990 3.370 1.00 0.00 C ATOM 583 NZ LYS A 38 11.062 -23.404 2.928 1.00 0.00 N ATOM 0 H LYS A 38 12.945 -16.691 2.853 1.00 0.00 H new ATOM 0 HA LYS A 38 10.700 -18.010 4.259 1.00 0.00 H new ATOM 0 HB2 LYS A 38 13.574 -18.914 3.816 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.349 -19.814 4.687 1.00 0.00 H new ATOM 0 HG2 LYS A 38 11.001 -19.564 2.404 1.00 0.00 H new ATOM 0 HG3 LYS A 38 12.602 -19.320 1.734 1.00 0.00 H new ATOM 0 HD2 LYS A 38 12.326 -21.643 1.567 1.00 0.00 H new ATOM 0 HD3 LYS A 38 13.270 -21.475 3.034 1.00 0.00 H new ATOM 0 HE2 LYS A 38 11.453 -21.966 4.433 1.00 0.00 H new ATOM 0 HE3 LYS A 38 10.265 -21.467 3.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 10.313 -23.864 3.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 10.808 -23.427 1.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 11.959 -23.910 3.070 1.00 0.00 H new ATOM 597 N ASN A 39 12.354 -15.923 5.592 1.00 0.00 N ATOM 598 CA ASN A 39 12.805 -15.262 6.811 1.00 0.00 C ATOM 599 C ASN A 39 11.706 -14.374 7.387 1.00 0.00 C ATOM 600 O ASN A 39 10.906 -13.783 6.660 1.00 0.00 O ATOM 601 CB ASN A 39 14.055 -14.426 6.529 1.00 0.00 C ATOM 602 CG ASN A 39 15.206 -14.780 7.451 1.00 0.00 C ATOM 603 OD1 ASN A 39 15.366 -15.934 7.848 1.00 0.00 O ATOM 604 ND2 ASN A 39 16.015 -13.785 7.797 1.00 0.00 N ATOM 0 H ASN A 39 12.129 -15.288 4.826 1.00 0.00 H new ATOM 0 HA ASN A 39 13.047 -16.032 7.544 1.00 0.00 H new ATOM 0 HB2 ASN A 39 14.363 -14.575 5.494 1.00 0.00 H new ATOM 0 HB3 ASN A 39 13.815 -13.369 6.641 1.00 0.00 H new ATOM 0 HD21 ASN A 39 16.806 -13.963 8.415 1.00 0.00 H new ATOM 0 HD22 ASN A 39 15.845 -12.843 7.444 1.00 0.00 H new ATOM 611 N PRO A 40 11.664 -14.276 8.724 1.00 0.00 N ATOM 612 CA PRO A 40 10.668 -13.462 9.427 1.00 0.00 C ATOM 613 C PRO A 40 10.896 -11.967 9.227 1.00 0.00 C ATOM 614 O PRO A 40 9.955 -11.216 8.970 1.00 0.00 O ATOM 615 CB PRO A 40 10.873 -13.841 10.896 1.00 0.00 C ATOM 616 CG PRO A 40 12.288 -14.302 10.974 1.00 0.00 C ATOM 617 CD PRO A 40 12.586 -14.952 9.652 1.00 0.00 C ATOM 0 HA PRO A 40 9.658 -13.648 9.061 1.00 0.00 H new ATOM 0 HB2 PRO A 40 10.697 -12.989 11.553 1.00 0.00 H new ATOM 0 HB3 PRO A 40 10.183 -14.627 11.202 1.00 0.00 H new ATOM 0 HG2 PRO A 40 12.961 -13.465 11.158 1.00 0.00 H new ATOM 0 HG3 PRO A 40 12.424 -15.006 11.795 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.626 -14.810 9.360 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.408 -16.027 9.684 1.00 0.00 H new ATOM 625 N GLU A 41 12.150 -11.543 9.346 1.00 0.00 N ATOM 626 CA GLU A 41 12.499 -10.137 9.178 1.00 0.00 C ATOM 627 C GLU A 41 12.045 -9.623 7.815 1.00 0.00 C ATOM 628 O GLU A 41 11.369 -8.599 7.721 1.00 0.00 O ATOM 629 CB GLU A 41 14.009 -9.942 9.332 1.00 0.00 C ATOM 630 CG GLU A 41 14.554 -10.435 10.662 1.00 0.00 C ATOM 631 CD GLU A 41 14.076 -9.602 11.834 1.00 0.00 C ATOM 632 OE1 GLU A 41 14.679 -8.539 12.092 1.00 0.00 O ATOM 633 OE2 GLU A 41 13.098 -10.012 12.493 1.00 0.00 O ATOM 0 H GLU A 41 12.940 -12.152 9.558 1.00 0.00 H new ATOM 0 HA GLU A 41 11.985 -9.566 9.952 1.00 0.00 H new ATOM 0 HB2 GLU A 41 14.519 -10.466 8.523 1.00 0.00 H new ATOM 0 HB3 GLU A 41 14.243 -8.883 9.223 1.00 0.00 H new ATOM 0 HG2 GLU A 41 14.253 -11.472 10.812 1.00 0.00 H new ATOM 0 HG3 GLU A 41 15.643 -10.421 10.631 1.00 0.00 H new ATOM 640 N GLU A 42 12.423 -10.341 6.762 1.00 0.00 N ATOM 641 CA GLU A 42 12.056 -9.956 5.404 1.00 0.00 C ATOM 642 C GLU A 42 10.548 -9.753 5.285 1.00 0.00 C ATOM 643 O GLU A 42 10.079 -8.643 5.033 1.00 0.00 O ATOM 644 CB GLU A 42 12.519 -11.019 4.406 1.00 0.00 C ATOM 645 CG GLU A 42 12.895 -10.455 3.047 1.00 0.00 C ATOM 646 CD GLU A 42 13.823 -11.370 2.271 1.00 0.00 C ATOM 647 OE1 GLU A 42 14.151 -12.458 2.789 1.00 0.00 O ATOM 648 OE2 GLU A 42 14.222 -10.998 1.148 1.00 0.00 O ATOM 0 H GLU A 42 12.983 -11.192 6.823 1.00 0.00 H new ATOM 0 HA GLU A 42 12.552 -9.013 5.175 1.00 0.00 H new ATOM 0 HB2 GLU A 42 13.378 -11.546 4.822 1.00 0.00 H new ATOM 0 HB3 GLU A 42 11.725 -11.755 4.278 1.00 0.00 H new ATOM 0 HG2 GLU A 42 11.989 -10.285 2.465 1.00 0.00 H new ATOM 0 HG3 GLU A 42 13.375 -9.486 3.180 1.00 0.00 H new ATOM 655 N ILE A 43 9.796 -10.833 5.468 1.00 0.00 N ATOM 656 CA ILE A 43 8.342 -10.774 5.382 1.00 0.00 C ATOM 657 C ILE A 43 7.781 -9.683 6.287 1.00 0.00 C ATOM 658 O ILE A 43 7.011 -8.832 5.845 1.00 0.00 O ATOM 659 CB ILE A 43 7.700 -12.122 5.763 1.00 0.00 C ATOM 660 CG1 ILE A 43 8.271 -13.246 4.896 1.00 0.00 C ATOM 661 CG2 ILE A 43 6.188 -12.048 5.616 1.00 0.00 C ATOM 662 CD1 ILE A 43 7.673 -14.603 5.196 1.00 0.00 C ATOM 0 H ILE A 43 10.169 -11.759 5.677 1.00 0.00 H new ATOM 0 HA ILE A 43 8.097 -10.544 4.345 1.00 0.00 H new ATOM 0 HB ILE A 43 7.934 -12.338 6.805 1.00 0.00 H new ATOM 0 HG12 ILE A 43 8.101 -13.007 3.846 1.00 0.00 H new ATOM 0 HG13 ILE A 43 9.350 -13.293 5.041 1.00 0.00 H new ATOM 0 HG21 ILE A 43 5.749 -13.008 5.889 1.00 0.00 H new ATOM 0 HG22 ILE A 43 5.796 -11.270 6.272 1.00 0.00 H new ATOM 0 HG23 ILE A 43 5.934 -11.813 4.582 1.00 0.00 H new ATOM 0 HD11 ILE A 43 8.124 -15.351 4.545 1.00 0.00 H new ATOM 0 HD12 ILE A 43 7.866 -14.864 6.237 1.00 0.00 H new ATOM 0 HD13 ILE A 43 6.597 -14.573 5.023 1.00 0.00 H new ATOM 674 N GLU A 44 8.175 -9.715 7.557 1.00 0.00 N ATOM 675 CA GLU A 44 7.712 -8.727 8.524 1.00 0.00 C ATOM 676 C GLU A 44 7.923 -7.310 7.999 1.00 0.00 C ATOM 677 O GLU A 44 7.024 -6.472 8.064 1.00 0.00 O ATOM 678 CB GLU A 44 8.443 -8.904 9.857 1.00 0.00 C ATOM 679 CG GLU A 44 7.924 -10.065 10.687 1.00 0.00 C ATOM 680 CD GLU A 44 6.560 -9.788 11.289 1.00 0.00 C ATOM 681 OE1 GLU A 44 6.507 -9.240 12.410 1.00 0.00 O ATOM 682 OE2 GLU A 44 5.546 -10.118 10.639 1.00 0.00 O ATOM 0 H GLU A 44 8.813 -10.413 7.939 1.00 0.00 H new ATOM 0 HA GLU A 44 6.644 -8.882 8.680 1.00 0.00 H new ATOM 0 HB2 GLU A 44 9.505 -9.054 9.662 1.00 0.00 H new ATOM 0 HB3 GLU A 44 8.352 -7.985 10.436 1.00 0.00 H new ATOM 0 HG2 GLU A 44 7.867 -10.956 10.062 1.00 0.00 H new ATOM 0 HG3 GLU A 44 8.633 -10.281 11.486 1.00 0.00 H new ATOM 689 N ARG A 45 9.119 -7.050 7.480 1.00 0.00 N ATOM 690 CA ARG A 45 9.450 -5.735 6.945 1.00 0.00 C ATOM 691 C ARG A 45 8.489 -5.346 5.826 1.00 0.00 C ATOM 692 O ARG A 45 7.796 -4.332 5.912 1.00 0.00 O ATOM 693 CB ARG A 45 10.889 -5.720 6.426 1.00 0.00 C ATOM 694 CG ARG A 45 11.281 -4.413 5.755 1.00 0.00 C ATOM 695 CD ARG A 45 12.765 -4.378 5.428 1.00 0.00 C ATOM 696 NE ARG A 45 13.241 -3.018 5.189 1.00 0.00 N ATOM 697 CZ ARG A 45 14.357 -2.736 4.525 1.00 0.00 C ATOM 698 NH1 ARG A 45 15.107 -3.714 4.037 1.00 0.00 N ATOM 699 NH2 ARG A 45 14.724 -1.473 4.349 1.00 0.00 N ATOM 0 H ARG A 45 9.874 -7.733 7.419 1.00 0.00 H new ATOM 0 HA ARG A 45 9.355 -5.007 7.751 1.00 0.00 H new ATOM 0 HB2 ARG A 45 11.568 -5.910 7.257 1.00 0.00 H new ATOM 0 HB3 ARG A 45 11.019 -6.537 5.716 1.00 0.00 H new ATOM 0 HG2 ARG A 45 10.703 -4.285 4.840 1.00 0.00 H new ATOM 0 HG3 ARG A 45 11.032 -3.578 6.409 1.00 0.00 H new ATOM 0 HD2 ARG A 45 13.328 -4.820 6.250 1.00 0.00 H new ATOM 0 HD3 ARG A 45 12.956 -4.989 4.546 1.00 0.00 H new ATOM 0 HE ARG A 45 12.687 -2.242 5.552 1.00 0.00 H new ATOM 0 HH11 ARG A 45 14.828 -4.686 4.171 1.00 0.00 H new ATOM 0 HH12 ARG A 45 15.963 -3.495 3.528 1.00 0.00 H new ATOM 0 HH21 ARG A 45 14.149 -0.718 4.723 1.00 0.00 H new ATOM 0 HH22 ARG A 45 15.581 -1.257 3.839 1.00 0.00 H new ATOM 713 N LYS A 46 8.454 -6.157 4.774 1.00 0.00 N ATOM 714 CA LYS A 46 7.579 -5.899 3.637 1.00 0.00 C ATOM 715 C LYS A 46 6.135 -5.717 4.093 1.00 0.00 C ATOM 716 O LYS A 46 5.521 -4.680 3.843 1.00 0.00 O ATOM 717 CB LYS A 46 7.666 -7.048 2.629 1.00 0.00 C ATOM 718 CG LYS A 46 9.022 -7.163 1.955 1.00 0.00 C ATOM 719 CD LYS A 46 8.901 -7.744 0.555 1.00 0.00 C ATOM 720 CE LYS A 46 10.219 -7.658 -0.199 1.00 0.00 C ATOM 721 NZ LYS A 46 10.359 -6.366 -0.926 1.00 0.00 N ATOM 0 H LYS A 46 9.022 -6.999 4.685 1.00 0.00 H new ATOM 0 HA LYS A 46 7.909 -4.978 3.157 1.00 0.00 H new ATOM 0 HB2 LYS A 46 7.442 -7.985 3.139 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.900 -6.909 1.866 1.00 0.00 H new ATOM 0 HG2 LYS A 46 9.488 -6.179 1.903 1.00 0.00 H new ATOM 0 HG3 LYS A 46 9.676 -7.794 2.557 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.584 -8.785 0.618 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.129 -7.208 0.003 1.00 0.00 H new ATOM 0 HE2 LYS A 46 11.046 -7.772 0.502 1.00 0.00 H new ATOM 0 HE3 LYS A 46 10.286 -8.483 -0.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 11.270 -6.347 -1.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 9.584 -6.268 -1.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 10.321 -5.579 -0.247 1.00 0.00 H new ATOM 735 N VAL A 47 5.598 -6.732 4.763 1.00 0.00 N ATOM 736 CA VAL A 47 4.227 -6.682 5.256 1.00 0.00 C ATOM 737 C VAL A 47 3.978 -5.412 6.062 1.00 0.00 C ATOM 738 O VAL A 47 3.004 -4.698 5.826 1.00 0.00 O ATOM 739 CB VAL A 47 3.901 -7.906 6.133 1.00 0.00 C ATOM 740 CG1 VAL A 47 2.483 -7.812 6.675 1.00 0.00 C ATOM 741 CG2 VAL A 47 4.095 -9.193 5.345 1.00 0.00 C ATOM 0 H VAL A 47 6.092 -7.599 4.977 1.00 0.00 H new ATOM 0 HA VAL A 47 3.576 -6.687 4.382 1.00 0.00 H new ATOM 0 HB VAL A 47 4.588 -7.918 6.979 1.00 0.00 H new ATOM 0 HG11 VAL A 47 2.271 -8.685 7.292 1.00 0.00 H new ATOM 0 HG12 VAL A 47 2.383 -6.909 7.277 1.00 0.00 H new ATOM 0 HG13 VAL A 47 1.778 -7.774 5.845 1.00 0.00 H new ATOM 0 HG21 VAL A 47 3.860 -10.047 5.980 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.434 -9.192 4.479 1.00 0.00 H new ATOM 0 HG23 VAL A 47 5.130 -9.263 5.011 1.00 0.00 H new ATOM 751 N GLU A 48 4.865 -5.138 7.013 1.00 0.00 N ATOM 752 CA GLU A 48 4.741 -3.953 7.854 1.00 0.00 C ATOM 753 C GLU A 48 4.567 -2.698 7.004 1.00 0.00 C ATOM 754 O GLU A 48 3.665 -1.894 7.242 1.00 0.00 O ATOM 755 CB GLU A 48 5.970 -3.808 8.753 1.00 0.00 C ATOM 756 CG GLU A 48 5.929 -2.579 9.646 1.00 0.00 C ATOM 757 CD GLU A 48 7.118 -2.500 10.584 1.00 0.00 C ATOM 758 OE1 GLU A 48 8.233 -2.208 10.106 1.00 0.00 O ATOM 759 OE2 GLU A 48 6.931 -2.729 11.798 1.00 0.00 O ATOM 0 H GLU A 48 5.677 -5.720 7.220 1.00 0.00 H new ATOM 0 HA GLU A 48 3.856 -4.073 8.478 1.00 0.00 H new ATOM 0 HB2 GLU A 48 6.060 -4.697 9.377 1.00 0.00 H new ATOM 0 HB3 GLU A 48 6.863 -3.764 8.129 1.00 0.00 H new ATOM 0 HG2 GLU A 48 5.901 -1.684 9.025 1.00 0.00 H new ATOM 0 HG3 GLU A 48 5.009 -2.590 10.231 1.00 0.00 H new ATOM 766 N ILE A 49 5.437 -2.538 6.012 1.00 0.00 N ATOM 767 CA ILE A 49 5.380 -1.381 5.126 1.00 0.00 C ATOM 768 C ILE A 49 4.035 -1.302 4.412 1.00 0.00 C ATOM 769 O ILE A 49 3.420 -0.238 4.342 1.00 0.00 O ATOM 770 CB ILE A 49 6.505 -1.422 4.075 1.00 0.00 C ATOM 771 CG1 ILE A 49 7.872 -1.441 4.760 1.00 0.00 C ATOM 772 CG2 ILE A 49 6.394 -0.231 3.135 1.00 0.00 C ATOM 773 CD1 ILE A 49 8.903 -2.273 4.030 1.00 0.00 C ATOM 0 H ILE A 49 6.189 -3.194 5.802 1.00 0.00 H new ATOM 0 HA ILE A 49 5.509 -0.497 5.751 1.00 0.00 H new ATOM 0 HB ILE A 49 6.401 -2.335 3.488 1.00 0.00 H new ATOM 0 HG12 ILE A 49 8.239 -0.418 4.849 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.756 -1.827 5.773 1.00 0.00 H new ATOM 0 HG21 ILE A 49 7.196 -0.273 2.398 1.00 0.00 H new ATOM 0 HG22 ILE A 49 5.431 -0.258 2.626 1.00 0.00 H new ATOM 0 HG23 ILE A 49 6.476 0.693 3.707 1.00 0.00 H new ATOM 0 HD11 ILE A 49 9.848 -2.240 4.573 1.00 0.00 H new ATOM 0 HD12 ILE A 49 8.558 -3.305 3.964 1.00 0.00 H new ATOM 0 HD13 ILE A 49 9.048 -1.874 3.026 1.00 0.00 H new ATOM 785 N ASN A 50 3.583 -2.435 3.885 1.00 0.00 N ATOM 786 CA ASN A 50 2.309 -2.494 3.178 1.00 0.00 C ATOM 787 C ASN A 50 1.162 -2.054 4.084 1.00 0.00 C ATOM 788 O ASN A 50 0.402 -1.148 3.744 1.00 0.00 O ATOM 789 CB ASN A 50 2.052 -3.912 2.664 1.00 0.00 C ATOM 790 CG ASN A 50 1.603 -3.930 1.216 1.00 0.00 C ATOM 791 OD1 ASN A 50 2.343 -3.523 0.320 1.00 0.00 O ATOM 792 ND2 ASN A 50 0.385 -4.402 0.980 1.00 0.00 N ATOM 0 H ASN A 50 4.080 -3.324 3.934 1.00 0.00 H new ATOM 0 HA ASN A 50 2.361 -1.811 2.330 1.00 0.00 H new ATOM 0 HB2 ASN A 50 2.962 -4.503 2.767 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.291 -4.388 3.283 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.028 -4.438 0.025 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -0.194 -4.729 1.754 1.00 0.00 H new ATOM 799 N ARG A 51 1.046 -2.702 5.238 1.00 0.00 N ATOM 800 CA ARG A 51 -0.008 -2.379 6.193 1.00 0.00 C ATOM 801 C ARG A 51 -0.015 -0.886 6.509 1.00 0.00 C ATOM 802 O ARG A 51 -1.029 -0.209 6.339 1.00 0.00 O ATOM 803 CB ARG A 51 0.177 -3.184 7.481 1.00 0.00 C ATOM 804 CG ARG A 51 -0.909 -2.937 8.514 1.00 0.00 C ATOM 805 CD ARG A 51 -0.427 -3.265 9.919 1.00 0.00 C ATOM 806 NE ARG A 51 -0.324 -4.706 10.139 1.00 0.00 N ATOM 807 CZ ARG A 51 -0.131 -5.254 11.333 1.00 0.00 C ATOM 808 NH1 ARG A 51 -0.020 -4.487 12.409 1.00 0.00 N ATOM 809 NH2 ARG A 51 -0.048 -6.573 11.453 1.00 0.00 N ATOM 0 H ARG A 51 1.668 -3.454 5.535 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.965 -2.642 5.743 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.199 -4.246 7.236 1.00 0.00 H new ATOM 0 HB3 ARG A 51 1.145 -2.938 7.918 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -1.224 -1.894 8.470 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -1.783 -3.544 8.277 1.00 0.00 H new ATOM 0 HD2 ARG A 51 0.546 -2.802 10.086 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -1.114 -2.835 10.648 1.00 0.00 H new ATOM 0 HE ARG A 51 -0.405 -5.324 9.332 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -0.083 -3.473 12.321 1.00 0.00 H new ATOM 0 HH12 ARG A 51 0.128 -4.911 13.325 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -0.132 -7.166 10.628 1.00 0.00 H new ATOM 0 HH22 ARG A 51 0.100 -6.993 12.370 1.00 0.00 H new ATOM 823 N LYS A 52 1.123 -0.380 6.972 1.00 0.00 N ATOM 824 CA LYS A 52 1.249 1.033 7.312 1.00 0.00 C ATOM 825 C LYS A 52 0.852 1.914 6.133 1.00 0.00 C ATOM 826 O LYS A 52 0.103 2.878 6.290 1.00 0.00 O ATOM 827 CB LYS A 52 2.684 1.349 7.739 1.00 0.00 C ATOM 828 CG LYS A 52 2.915 1.226 9.235 1.00 0.00 C ATOM 829 CD LYS A 52 3.992 2.185 9.714 1.00 0.00 C ATOM 830 CE LYS A 52 3.738 2.639 11.144 1.00 0.00 C ATOM 831 NZ LYS A 52 5.007 2.928 11.867 1.00 0.00 N ATOM 0 H LYS A 52 1.971 -0.927 7.120 1.00 0.00 H new ATOM 0 HA LYS A 52 0.575 1.243 8.142 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.365 0.676 7.218 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.933 2.362 7.424 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.985 1.428 9.766 1.00 0.00 H new ATOM 0 HG3 LYS A 52 3.204 0.203 9.477 1.00 0.00 H new ATOM 0 HD2 LYS A 52 4.966 1.700 9.653 1.00 0.00 H new ATOM 0 HD3 LYS A 52 4.026 3.053 9.056 1.00 0.00 H new ATOM 0 HE2 LYS A 52 3.113 3.532 11.136 1.00 0.00 H new ATOM 0 HE3 LYS A 52 3.184 1.867 11.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 4.792 3.234 12.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 5.593 2.069 11.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 5.524 3.683 11.373 1.00 0.00 H new ATOM 845 N ARG A 53 1.359 1.577 4.951 1.00 0.00 N ATOM 846 CA ARG A 53 1.056 2.338 3.745 1.00 0.00 C ATOM 847 C ARG A 53 -0.445 2.356 3.475 1.00 0.00 C ATOM 848 O ARG A 53 -1.026 3.408 3.205 1.00 0.00 O ATOM 849 CB ARG A 53 1.794 1.745 2.543 1.00 0.00 C ATOM 850 CG ARG A 53 3.201 2.290 2.362 1.00 0.00 C ATOM 851 CD ARG A 53 3.697 2.090 0.938 1.00 0.00 C ATOM 852 NE ARG A 53 2.881 2.815 -0.032 1.00 0.00 N ATOM 853 CZ ARG A 53 2.875 2.547 -1.333 1.00 0.00 C ATOM 854 NH1 ARG A 53 3.637 1.576 -1.817 1.00 0.00 N ATOM 855 NH2 ARG A 53 2.105 3.251 -2.153 1.00 0.00 N ATOM 0 H ARG A 53 1.981 0.782 4.803 1.00 0.00 H new ATOM 0 HA ARG A 53 1.392 3.363 3.900 1.00 0.00 H new ATOM 0 HB2 ARG A 53 1.845 0.662 2.657 1.00 0.00 H new ATOM 0 HB3 ARG A 53 1.218 1.944 1.639 1.00 0.00 H new ATOM 0 HG2 ARG A 53 3.215 3.352 2.608 1.00 0.00 H new ATOM 0 HG3 ARG A 53 3.877 1.793 3.057 1.00 0.00 H new ATOM 0 HD2 ARG A 53 4.732 2.425 0.864 1.00 0.00 H new ATOM 0 HD3 ARG A 53 3.688 1.027 0.697 1.00 0.00 H new ATOM 0 HE ARG A 53 2.283 3.568 0.308 1.00 0.00 H new ATOM 0 HH11 ARG A 53 4.230 1.032 -1.190 1.00 0.00 H new ATOM 0 HH12 ARG A 53 3.630 1.373 -2.816 1.00 0.00 H new ATOM 0 HH21 ARG A 53 1.517 3.999 -1.784 1.00 0.00 H new ATOM 0 HH22 ARG A 53 2.101 3.045 -3.152 1.00 0.00 H new ATOM 869 N LEU A 54 -1.069 1.185 3.550 1.00 0.00 N ATOM 870 CA LEU A 54 -2.503 1.066 3.314 1.00 0.00 C ATOM 871 C LEU A 54 -3.292 1.900 4.318 1.00 0.00 C ATOM 872 O LEU A 54 -4.133 2.713 3.938 1.00 0.00 O ATOM 873 CB LEU A 54 -2.934 -0.399 3.400 1.00 0.00 C ATOM 874 CG LEU A 54 -2.659 -1.254 2.162 1.00 0.00 C ATOM 875 CD1 LEU A 54 -2.688 -2.732 2.517 1.00 0.00 C ATOM 876 CD2 LEU A 54 -3.670 -0.946 1.067 1.00 0.00 C ATOM 0 H LEU A 54 -0.604 0.305 3.772 1.00 0.00 H new ATOM 0 HA LEU A 54 -2.714 1.442 2.313 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -2.430 -0.856 4.252 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -4.003 -0.431 3.608 1.00 0.00 H new ATOM 0 HG LEU A 54 -1.664 -1.011 1.789 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -2.490 -3.325 1.624 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -1.925 -2.941 3.267 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -3.669 -2.991 2.915 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -3.460 -1.563 0.193 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -4.675 -1.161 1.429 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -3.600 0.107 0.793 1.00 0.00 H new ATOM 888 N GLU A 55 -3.012 1.692 5.601 1.00 0.00 N ATOM 889 CA GLU A 55 -3.695 2.427 6.660 1.00 0.00 C ATOM 890 C GLU A 55 -3.600 3.932 6.426 1.00 0.00 C ATOM 891 O GLU A 55 -4.585 4.656 6.566 1.00 0.00 O ATOM 892 CB GLU A 55 -3.098 2.073 8.023 1.00 0.00 C ATOM 893 CG GLU A 55 -3.693 0.818 8.641 1.00 0.00 C ATOM 894 CD GLU A 55 -4.868 1.117 9.552 1.00 0.00 C ATOM 895 OE1 GLU A 55 -4.802 2.116 10.297 1.00 0.00 O ATOM 896 OE2 GLU A 55 -5.854 0.350 9.518 1.00 0.00 O ATOM 0 H GLU A 55 -2.318 1.022 5.932 1.00 0.00 H new ATOM 0 HA GLU A 55 -4.747 2.140 6.646 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -2.022 1.939 7.915 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -3.249 2.910 8.705 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -4.016 0.145 7.847 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -2.922 0.296 9.208 1.00 0.00 H new ATOM 903 N VAL A 56 -2.406 4.395 6.070 1.00 0.00 N ATOM 904 CA VAL A 56 -2.181 5.814 5.817 1.00 0.00 C ATOM 905 C VAL A 56 -2.898 6.266 4.549 1.00 0.00 C ATOM 906 O VAL A 56 -3.351 7.407 4.453 1.00 0.00 O ATOM 907 CB VAL A 56 -0.679 6.129 5.684 1.00 0.00 C ATOM 908 CG1 VAL A 56 -0.468 7.605 5.388 1.00 0.00 C ATOM 909 CG2 VAL A 56 0.064 5.718 6.946 1.00 0.00 C ATOM 0 H VAL A 56 -1.580 3.809 5.950 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.584 6.356 6.672 1.00 0.00 H new ATOM 0 HB VAL A 56 -0.277 5.555 4.849 1.00 0.00 H new ATOM 0 HG11 VAL A 56 0.599 7.809 5.297 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -0.968 7.864 4.454 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -0.884 8.202 6.200 1.00 0.00 H new ATOM 0 HG21 VAL A 56 1.124 5.947 6.835 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -0.338 6.264 7.799 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -0.060 4.647 7.109 1.00 0.00 H new ATOM 919 N ASP A 57 -2.998 5.364 3.579 1.00 0.00 N ATOM 920 CA ASP A 57 -3.662 5.669 2.317 1.00 0.00 C ATOM 921 C ASP A 57 -5.153 5.911 2.532 1.00 0.00 C ATOM 922 O ASP A 57 -5.711 6.889 2.034 1.00 0.00 O ATOM 923 CB ASP A 57 -3.456 4.528 1.319 1.00 0.00 C ATOM 924 CG ASP A 57 -3.265 5.027 -0.099 1.00 0.00 C ATOM 925 OD1 ASP A 57 -3.817 6.097 -0.432 1.00 0.00 O ATOM 926 OD2 ASP A 57 -2.563 4.348 -0.877 1.00 0.00 O ATOM 0 H ASP A 57 -2.628 4.416 3.642 1.00 0.00 H new ATOM 0 HA ASP A 57 -3.219 6.579 1.912 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -2.586 3.943 1.615 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.316 3.860 1.353 1.00 0.00 H new ATOM 931 N TYR A 58 -5.791 5.014 3.274 1.00 0.00 N ATOM 932 CA TYR A 58 -7.218 5.127 3.551 1.00 0.00 C ATOM 933 C TYR A 58 -7.489 6.233 4.567 1.00 0.00 C ATOM 934 O TYR A 58 -8.573 6.813 4.596 1.00 0.00 O ATOM 935 CB TYR A 58 -7.766 3.797 4.070 1.00 0.00 C ATOM 936 CG TYR A 58 -7.618 2.657 3.087 1.00 0.00 C ATOM 937 CD1 TYR A 58 -8.342 2.638 1.901 1.00 0.00 C ATOM 938 CD2 TYR A 58 -6.756 1.599 3.345 1.00 0.00 C ATOM 939 CE1 TYR A 58 -8.211 1.598 1.001 1.00 0.00 C ATOM 940 CE2 TYR A 58 -6.617 0.556 2.450 1.00 0.00 C ATOM 941 CZ TYR A 58 -7.347 0.560 1.280 1.00 0.00 C ATOM 942 OH TYR A 58 -7.212 -0.478 0.386 1.00 0.00 O ATOM 0 H TYR A 58 -5.343 4.200 3.695 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.724 5.381 2.620 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -7.251 3.537 4.995 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.821 3.919 4.316 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -9.019 3.450 1.679 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -6.184 1.592 4.261 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -8.782 1.598 0.084 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -5.941 -0.258 2.665 1.00 0.00 H new ATOM 0 HH TYR A 58 -6.281 -0.531 0.085 1.00 0.00 H new ATOM 952 N GLY A 59 -6.494 6.518 5.401 1.00 0.00 N ATOM 953 CA GLY A 59 -6.643 7.553 6.408 1.00 0.00 C ATOM 954 C GLY A 59 -7.045 6.994 7.758 1.00 0.00 C ATOM 955 O GLY A 59 -7.711 7.669 8.544 1.00 0.00 O ATOM 0 H GLY A 59 -5.587 6.051 5.398 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -5.703 8.096 6.508 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -7.393 8.272 6.078 1.00 0.00 H new ATOM 959 N LEU A 60 -6.641 5.758 8.029 1.00 0.00 N ATOM 960 CA LEU A 60 -6.965 5.107 9.294 1.00 0.00 C ATOM 961 C LEU A 60 -5.847 5.308 10.311 1.00 0.00 C ATOM 962 O LEU A 60 -6.081 5.281 11.519 1.00 0.00 O ATOM 963 CB LEU A 60 -7.207 3.613 9.074 1.00 0.00 C ATOM 964 CG LEU A 60 -8.183 3.248 7.954 1.00 0.00 C ATOM 965 CD1 LEU A 60 -8.146 1.753 7.679 1.00 0.00 C ATOM 966 CD2 LEU A 60 -9.594 3.692 8.311 1.00 0.00 C ATOM 0 H LEU A 60 -6.089 5.186 7.390 1.00 0.00 H new ATOM 0 HA LEU A 60 -7.874 5.562 9.686 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -6.249 3.138 8.863 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -7.577 3.184 10.005 1.00 0.00 H new ATOM 0 HG LEU A 60 -7.877 3.770 7.047 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -8.847 1.513 6.879 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -7.139 1.463 7.378 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -8.426 1.210 8.582 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -10.275 3.424 7.503 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -9.909 3.198 9.230 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -9.610 4.772 8.456 1.00 0.00 H new ATOM 978 N SER A 61 -4.631 5.512 9.814 1.00 0.00 N ATOM 979 CA SER A 61 -3.476 5.717 10.680 1.00 0.00 C ATOM 980 C SER A 61 -2.922 7.130 10.523 1.00 0.00 C ATOM 981 O SER A 61 -2.782 7.864 11.500 1.00 0.00 O ATOM 982 CB SER A 61 -2.386 4.692 10.362 1.00 0.00 C ATOM 983 OG SER A 61 -1.173 5.016 11.020 1.00 0.00 O ATOM 0 H SER A 61 -4.420 5.540 8.816 1.00 0.00 H new ATOM 0 HA SER A 61 -3.800 5.585 11.713 1.00 0.00 H new ATOM 0 HB2 SER A 61 -2.716 3.699 10.668 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.221 4.655 9.285 1.00 0.00 H new ATOM 0 HG SER A 61 -0.493 4.345 10.802 1.00 0.00 H new