USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 213 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 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.27 K(o=-0.27,f=-3.5!) USER MOD Single : A 35 SER OG : rot 41:sc= 1.31 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN :FLIP amide:sc= -3.26! C(o=-6.7!,f=-3.3!) USER MOD Single : A 44 GLN : amide:sc= -0.352 X(o=-0.35,f=-0.12) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 ASN : amide:sc= -0.332 K(o=-0.33,f=-1.3) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 230 N ARG A 29 4.541 1.143 -7.523 1.00 0.00 N ATOM 231 CA ARG A 29 5.648 2.068 -7.301 1.00 0.00 C ATOM 232 C ARG A 29 6.410 1.722 -6.024 1.00 0.00 C ATOM 233 O ARG A 29 7.640 1.672 -6.018 1.00 0.00 O ATOM 234 CB ARG A 29 5.132 3.508 -7.227 1.00 0.00 C ATOM 235 CG ARG A 29 5.979 4.498 -8.009 1.00 0.00 C ATOM 236 CD ARG A 29 7.434 4.462 -7.567 1.00 0.00 C ATOM 237 NE ARG A 29 8.327 5.027 -8.576 1.00 0.00 N ATOM 238 CZ ARG A 29 8.524 6.332 -8.747 1.00 0.00 C ATOM 239 NH1 ARG A 29 7.892 7.212 -7.980 1.00 0.00 N ATOM 240 NH2 ARG A 29 9.356 6.760 -9.687 1.00 0.00 N ATOM 0 HA ARG A 29 6.334 1.976 -8.143 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.110 3.539 -7.605 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.095 3.819 -6.183 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.916 4.271 -9.073 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.582 5.504 -7.874 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.543 5.016 -6.635 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.725 3.432 -7.361 1.00 0.00 H new ATOM 0 HE ARG A 29 8.830 4.382 -9.186 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.251 6.889 -7.255 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.047 8.211 -8.116 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.845 6.089 -10.279 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.507 7.760 -9.818 1.00 0.00 H new ATOM 254 N ARG A 30 5.671 1.491 -4.944 1.00 0.00 N ATOM 255 CA ARG A 30 6.278 1.158 -3.660 1.00 0.00 C ATOM 256 C ARG A 30 6.685 -0.313 -3.599 1.00 0.00 C ATOM 257 O ARG A 30 7.562 -0.688 -2.822 1.00 0.00 O ATOM 258 CB ARG A 30 5.308 1.478 -2.519 1.00 0.00 C ATOM 259 CG ARG A 30 5.973 2.141 -1.324 1.00 0.00 C ATOM 260 CD ARG A 30 4.954 2.833 -0.433 1.00 0.00 C ATOM 261 NE ARG A 30 5.589 3.716 0.543 1.00 0.00 N ATOM 262 CZ ARG A 30 4.985 4.163 1.641 1.00 0.00 C ATOM 263 NH1 ARG A 30 3.733 3.813 1.908 1.00 0.00 N ATOM 264 NH2 ARG A 30 5.635 4.962 2.476 1.00 0.00 N ATOM 0 H ARG A 30 4.652 1.528 -4.932 1.00 0.00 H new ATOM 0 HA ARG A 30 7.178 1.763 -3.551 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.521 2.131 -2.895 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.828 0.556 -2.192 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.515 1.392 -0.746 1.00 0.00 H new ATOM 0 HG3 ARG A 30 6.707 2.868 -1.672 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.266 3.411 -1.050 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.361 2.083 0.089 1.00 0.00 H new ATOM 0 HE ARG A 30 6.552 4.007 0.372 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.228 3.198 1.270 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.276 4.159 2.751 1.00 0.00 H new ATOM 0 HH21 ARG A 30 6.598 5.234 2.276 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.172 5.305 3.318 1.00 0.00 H new ATOM 278 N ARG A 31 6.043 -1.141 -4.416 1.00 0.00 N ATOM 279 CA ARG A 31 6.338 -2.570 -4.444 1.00 0.00 C ATOM 280 C ARG A 31 7.793 -2.827 -4.819 1.00 0.00 C ATOM 281 O ARG A 31 8.449 -3.696 -4.246 1.00 0.00 O ATOM 282 CB ARG A 31 5.413 -3.281 -5.435 1.00 0.00 C ATOM 283 CG ARG A 31 4.383 -4.177 -4.768 1.00 0.00 C ATOM 284 CD ARG A 31 3.252 -4.532 -5.720 1.00 0.00 C ATOM 285 NE ARG A 31 3.430 -5.857 -6.310 1.00 0.00 N ATOM 286 CZ ARG A 31 2.447 -6.553 -6.878 1.00 0.00 C ATOM 287 NH1 ARG A 31 1.219 -6.054 -6.936 1.00 0.00 N ATOM 288 NH2 ARG A 31 2.694 -7.753 -7.388 1.00 0.00 N ATOM 0 H ARG A 31 5.315 -0.848 -5.068 1.00 0.00 H new ATOM 0 HA ARG A 31 6.168 -2.966 -3.443 1.00 0.00 H new ATOM 0 HB2 ARG A 31 4.897 -2.534 -6.038 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.016 -3.880 -6.117 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.865 -5.090 -4.418 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.977 -3.675 -3.890 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.303 -4.498 -5.185 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.198 -3.786 -6.513 1.00 0.00 H new ATOM 0 HE ARG A 31 4.361 -6.273 -6.285 1.00 0.00 H new ATOM 0 HH11 ARG A 31 1.024 -5.133 -6.544 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.470 -6.592 -7.372 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.636 -8.141 -7.345 1.00 0.00 H new ATOM 0 HH22 ARG A 31 1.942 -8.287 -7.823 1.00 0.00 H new ATOM 302 N GLN A 32 8.289 -2.070 -5.790 1.00 0.00 N ATOM 303 CA GLN A 32 9.665 -2.223 -6.246 1.00 0.00 C ATOM 304 C GLN A 32 10.650 -1.890 -5.130 1.00 0.00 C ATOM 305 O GLN A 32 11.616 -2.618 -4.903 1.00 0.00 O ATOM 306 CB GLN A 32 9.923 -1.325 -7.459 1.00 0.00 C ATOM 307 CG GLN A 32 10.554 -2.057 -8.634 1.00 0.00 C ATOM 308 CD GLN A 32 10.474 -1.267 -9.924 1.00 0.00 C ATOM 309 OE1 GLN A 32 9.833 -1.690 -10.886 1.00 0.00 O ATOM 310 NE2 GLN A 32 11.129 -0.112 -9.951 1.00 0.00 N ATOM 0 H GLN A 32 7.760 -1.346 -6.276 1.00 0.00 H new ATOM 0 HA GLN A 32 9.813 -3.264 -6.535 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.980 -0.883 -7.781 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.575 -0.504 -7.161 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.599 -2.269 -8.406 1.00 0.00 H new ATOM 0 HG3 GLN A 32 10.056 -3.017 -8.769 1.00 0.00 H new ATOM 0 HE21 GLN A 32 11.648 0.200 -9.130 1.00 0.00 H new ATOM 0 HE22 GLN A 32 11.113 0.464 -10.793 1.00 0.00 H new ATOM 319 N GLN A 33 10.402 -0.782 -4.441 1.00 0.00 N ATOM 320 CA GLN A 33 11.271 -0.348 -3.353 1.00 0.00 C ATOM 321 C GLN A 33 11.057 -1.186 -2.096 1.00 0.00 C ATOM 322 O GLN A 33 12.018 -1.570 -1.428 1.00 0.00 O ATOM 323 CB GLN A 33 11.032 1.130 -3.041 1.00 0.00 C ATOM 324 CG GLN A 33 11.063 2.024 -4.269 1.00 0.00 C ATOM 325 CD GLN A 33 12.467 2.235 -4.801 1.00 0.00 C ATOM 326 OE1 GLN A 33 13.396 1.515 -4.434 1.00 0.00 O ATOM 327 NE2 GLN A 33 12.629 3.225 -5.670 1.00 0.00 N ATOM 0 H GLN A 33 9.607 -0.168 -4.616 1.00 0.00 H new ATOM 0 HA GLN A 33 12.302 -0.486 -3.679 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.066 1.237 -2.548 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.789 1.471 -2.335 1.00 0.00 H new ATOM 0 HG2 GLN A 33 10.445 1.583 -5.051 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.623 2.990 -4.022 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.831 3.797 -5.946 1.00 0.00 H new ATOM 0 HE22 GLN A 33 13.552 3.414 -6.062 1.00 0.00 H new ATOM 336 N LEU A 34 9.799 -1.463 -1.771 1.00 0.00 N ATOM 337 CA LEU A 34 9.480 -2.250 -0.585 1.00 0.00 C ATOM 338 C LEU A 34 10.020 -3.667 -0.709 1.00 0.00 C ATOM 339 O LEU A 34 10.541 -4.229 0.254 1.00 0.00 O ATOM 340 CB LEU A 34 7.969 -2.292 -0.359 1.00 0.00 C ATOM 341 CG LEU A 34 7.396 -1.121 0.442 1.00 0.00 C ATOM 342 CD1 LEU A 34 5.930 -1.364 0.751 1.00 0.00 C ATOM 343 CD2 LEU A 34 8.183 -0.911 1.727 1.00 0.00 C ATOM 0 H LEU A 34 8.988 -1.157 -2.308 1.00 0.00 H new ATOM 0 HA LEU A 34 9.955 -1.770 0.270 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.474 -2.324 -1.329 1.00 0.00 H new ATOM 0 HB3 LEU A 34 7.721 -3.220 0.157 1.00 0.00 H new ATOM 0 HG LEU A 34 7.481 -0.217 -0.161 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.534 -0.524 1.321 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.374 -1.464 -0.181 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.828 -2.279 1.335 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.759 -0.074 2.281 1.00 0.00 H new ATOM 0 HD22 LEU A 34 8.131 -1.813 2.337 1.00 0.00 H new ATOM 0 HD23 LEU A 34 9.224 -0.696 1.485 1.00 0.00 H new ATOM 355 N SER A 35 9.897 -4.239 -1.899 1.00 0.00 N ATOM 356 CA SER A 35 10.377 -5.591 -2.142 1.00 0.00 C ATOM 357 C SER A 35 11.897 -5.652 -2.018 1.00 0.00 C ATOM 358 O SER A 35 12.440 -6.514 -1.328 1.00 0.00 O ATOM 359 CB SER A 35 9.945 -6.065 -3.530 1.00 0.00 C ATOM 360 OG SER A 35 10.136 -7.462 -3.673 1.00 0.00 O ATOM 0 H SER A 35 9.470 -3.789 -2.709 1.00 0.00 H new ATOM 0 HA SER A 35 9.941 -6.250 -1.391 1.00 0.00 H new ATOM 0 HB2 SER A 35 8.895 -5.820 -3.691 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.517 -5.536 -4.293 1.00 0.00 H new ATOM 0 HG SER A 35 9.864 -7.916 -2.848 1.00 0.00 H new ATOM 366 N SER A 36 12.577 -4.732 -2.699 1.00 0.00 N ATOM 367 CA SER A 36 14.036 -4.678 -2.672 1.00 0.00 C ATOM 368 C SER A 36 14.561 -4.263 -1.299 1.00 0.00 C ATOM 369 O SER A 36 15.525 -4.838 -0.794 1.00 0.00 O ATOM 370 CB SER A 36 14.546 -3.705 -3.736 1.00 0.00 C ATOM 371 OG SER A 36 15.938 -3.477 -3.595 1.00 0.00 O ATOM 0 H SER A 36 12.140 -4.014 -3.276 1.00 0.00 H new ATOM 0 HA SER A 36 14.407 -5.681 -2.885 1.00 0.00 H new ATOM 0 HB2 SER A 36 14.339 -4.105 -4.728 1.00 0.00 H new ATOM 0 HB3 SER A 36 14.010 -2.760 -3.655 1.00 0.00 H new ATOM 0 HG SER A 36 16.239 -2.853 -4.288 1.00 0.00 H new ATOM 377 N GLU A 37 13.932 -3.252 -0.707 1.00 0.00 N ATOM 378 CA GLU A 37 14.348 -2.749 0.599 1.00 0.00 C ATOM 379 C GLU A 37 14.165 -3.803 1.687 1.00 0.00 C ATOM 380 O GLU A 37 15.053 -4.015 2.512 1.00 0.00 O ATOM 381 CB GLU A 37 13.558 -1.490 0.958 1.00 0.00 C ATOM 382 CG GLU A 37 14.184 -0.679 2.082 1.00 0.00 C ATOM 383 CD GLU A 37 15.410 0.090 1.632 1.00 0.00 C ATOM 384 OE1 GLU A 37 15.251 1.231 1.150 1.00 0.00 O ATOM 385 OE2 GLU A 37 16.529 -0.448 1.761 1.00 0.00 O ATOM 0 H GLU A 37 13.132 -2.765 -1.111 1.00 0.00 H new ATOM 0 HA GLU A 37 15.409 -2.505 0.538 1.00 0.00 H new ATOM 0 HB2 GLU A 37 13.471 -0.861 0.072 1.00 0.00 H new ATOM 0 HB3 GLU A 37 12.547 -1.776 1.247 1.00 0.00 H new ATOM 0 HG2 GLU A 37 13.446 0.019 2.476 1.00 0.00 H new ATOM 0 HG3 GLU A 37 14.458 -1.347 2.898 1.00 0.00 H new ATOM 392 N LEU A 38 13.009 -4.455 1.686 1.00 0.00 N ATOM 393 CA LEU A 38 12.717 -5.482 2.681 1.00 0.00 C ATOM 394 C LEU A 38 13.276 -6.838 2.256 1.00 0.00 C ATOM 395 O LEU A 38 13.467 -7.727 3.086 1.00 0.00 O ATOM 396 CB LEU A 38 11.208 -5.587 2.910 1.00 0.00 C ATOM 397 CG LEU A 38 10.589 -4.429 3.693 1.00 0.00 C ATOM 398 CD1 LEU A 38 9.173 -4.153 3.211 1.00 0.00 C ATOM 399 CD2 LEU A 38 10.595 -4.731 5.185 1.00 0.00 C ATOM 0 H LEU A 38 12.261 -4.293 1.012 1.00 0.00 H new ATOM 0 HA LEU A 38 13.201 -5.191 3.614 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.713 -5.656 1.941 1.00 0.00 H new ATOM 0 HB3 LEU A 38 11.000 -6.516 3.441 1.00 0.00 H new ATOM 0 HG LEU A 38 11.191 -3.537 3.519 1.00 0.00 H new ATOM 0 HD11 LEU A 38 8.750 -3.326 3.780 1.00 0.00 H new ATOM 0 HD12 LEU A 38 9.193 -3.892 2.153 1.00 0.00 H new ATOM 0 HD13 LEU A 38 8.560 -5.043 3.354 1.00 0.00 H new ATOM 0 HD21 LEU A 38 10.151 -3.896 5.727 1.00 0.00 H new ATOM 0 HD22 LEU A 38 10.018 -5.636 5.375 1.00 0.00 H new ATOM 0 HD23 LEU A 38 11.621 -4.878 5.522 1.00 0.00 H new ATOM 411 N GLY A 39 13.536 -6.992 0.961 1.00 0.00 N ATOM 412 CA GLY A 39 14.070 -8.243 0.458 1.00 0.00 C ATOM 413 C GLY A 39 13.044 -9.359 0.471 1.00 0.00 C ATOM 414 O GLY A 39 13.398 -10.534 0.568 1.00 0.00 O ATOM 0 H GLY A 39 13.386 -6.273 0.253 1.00 0.00 H new ATOM 0 HA2 GLY A 39 14.431 -8.097 -0.560 1.00 0.00 H new ATOM 0 HA3 GLY A 39 14.929 -8.536 1.061 1.00 0.00 H new ATOM 418 N LEU A 40 11.771 -8.991 0.374 1.00 0.00 N ATOM 419 CA LEU A 40 10.690 -9.971 0.374 1.00 0.00 C ATOM 420 C LEU A 40 10.045 -10.066 -1.003 1.00 0.00 C ATOM 421 O LEU A 40 10.189 -9.169 -1.832 1.00 0.00 O ATOM 422 CB LEU A 40 9.628 -9.610 1.420 1.00 0.00 C ATOM 423 CG LEU A 40 9.547 -8.127 1.785 1.00 0.00 C ATOM 424 CD1 LEU A 40 8.957 -7.325 0.635 1.00 0.00 C ATOM 425 CD2 LEU A 40 8.722 -7.936 3.049 1.00 0.00 C ATOM 0 H LEU A 40 11.462 -8.022 0.294 1.00 0.00 H new ATOM 0 HA LEU A 40 11.120 -10.940 0.628 1.00 0.00 H new ATOM 0 HB2 LEU A 40 8.654 -9.930 1.050 1.00 0.00 H new ATOM 0 HB3 LEU A 40 9.827 -10.180 2.327 1.00 0.00 H new ATOM 0 HG LEU A 40 10.557 -7.762 1.974 1.00 0.00 H new ATOM 0 HD11 LEU A 40 8.907 -6.272 0.913 1.00 0.00 H new ATOM 0 HD12 LEU A 40 9.586 -7.438 -0.248 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.954 -7.690 0.414 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.674 -6.875 3.295 1.00 0.00 H new ATOM 0 HD22 LEU A 40 7.714 -8.317 2.886 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.186 -8.479 3.872 1.00 0.00 H new ATOM 437 N ASN A 41 9.330 -11.160 -1.236 1.00 0.00 N ATOM 438 CA ASN A 41 8.656 -11.375 -2.509 1.00 0.00 C ATOM 439 C ASN A 41 7.269 -10.735 -2.499 1.00 0.00 C ATOM 440 O ASN A 41 6.681 -10.518 -1.439 1.00 0.00 O ATOM 441 CB ASN A 41 8.554 -12.871 -2.821 1.00 0.00 C ATOM 442 CG ASN A 41 8.093 -13.686 -1.630 1.00 0.00 C ATOM 443 OD1 ASN A 41 6.796 -13.648 -1.365 1.00 0.00 O flip ATOM 444 ND2 ASN A 41 8.891 -14.340 -0.960 1.00 0.00 N flip ATOM 0 H ASN A 41 9.202 -11.912 -0.559 1.00 0.00 H new ATOM 0 HA ASN A 41 9.248 -10.901 -3.292 1.00 0.00 H new ATOM 0 HB2 ASN A 41 7.860 -13.019 -3.648 1.00 0.00 H new ATOM 0 HB3 ASN A 41 9.526 -13.236 -3.152 1.00 0.00 H new ATOM 0 HD21 ASN A 41 9.882 -14.339 -1.202 1.00 0.00 H new ATOM 0 HD22 ASN A 41 8.562 -14.884 -0.162 1.00 0.00 H new ATOM 451 N GLU A 42 6.760 -10.428 -3.686 1.00 0.00 N ATOM 452 CA GLU A 42 5.447 -9.801 -3.830 1.00 0.00 C ATOM 453 C GLU A 42 4.373 -10.606 -3.112 1.00 0.00 C ATOM 454 O GLU A 42 3.381 -10.056 -2.637 1.00 0.00 O ATOM 455 CB GLU A 42 5.088 -9.679 -5.308 1.00 0.00 C ATOM 456 CG GLU A 42 6.093 -8.877 -6.118 1.00 0.00 C ATOM 457 CD GLU A 42 6.002 -9.160 -7.604 1.00 0.00 C ATOM 458 OE1 GLU A 42 5.458 -10.222 -7.975 1.00 0.00 O ATOM 459 OE2 GLU A 42 6.476 -8.320 -8.398 1.00 0.00 O ATOM 0 H GLU A 42 7.238 -10.604 -4.570 1.00 0.00 H new ATOM 0 HA GLU A 42 5.495 -8.809 -3.380 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.005 -10.678 -5.736 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.107 -9.211 -5.397 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.929 -7.814 -5.944 1.00 0.00 H new ATOM 0 HG3 GLU A 42 7.100 -9.105 -5.769 1.00 0.00 H new ATOM 466 N ALA A 43 4.579 -11.914 -3.032 1.00 0.00 N ATOM 467 CA ALA A 43 3.623 -12.790 -2.362 1.00 0.00 C ATOM 468 C ALA A 43 3.449 -12.350 -0.914 1.00 0.00 C ATOM 469 O ALA A 43 2.354 -12.419 -0.356 1.00 0.00 O ATOM 470 CB ALA A 43 4.087 -14.237 -2.428 1.00 0.00 C ATOM 0 H ALA A 43 5.393 -12.391 -3.419 1.00 0.00 H new ATOM 0 HA ALA A 43 2.662 -12.719 -2.871 1.00 0.00 H new ATOM 0 HB1 ALA A 43 3.362 -14.875 -1.923 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.176 -14.543 -3.470 1.00 0.00 H new ATOM 0 HB3 ALA A 43 5.056 -14.331 -1.938 1.00 0.00 H new ATOM 476 N GLN A 44 4.535 -11.858 -0.331 1.00 0.00 N ATOM 477 CA GLN A 44 4.517 -11.352 1.034 1.00 0.00 C ATOM 478 C GLN A 44 3.949 -9.940 1.039 1.00 0.00 C ATOM 479 O GLN A 44 3.363 -9.485 2.022 1.00 0.00 O ATOM 480 CB GLN A 44 5.931 -11.333 1.605 1.00 0.00 C ATOM 481 CG GLN A 44 6.434 -12.697 2.047 1.00 0.00 C ATOM 482 CD GLN A 44 5.659 -13.249 3.227 1.00 0.00 C ATOM 483 OE1 GLN A 44 5.190 -14.387 3.199 1.00 0.00 O ATOM 484 NE2 GLN A 44 5.520 -12.444 4.273 1.00 0.00 N ATOM 0 H GLN A 44 5.445 -11.799 -0.787 1.00 0.00 H new ATOM 0 HA GLN A 44 3.895 -12.003 1.649 1.00 0.00 H new ATOM 0 HB2 GLN A 44 6.611 -10.932 0.853 1.00 0.00 H new ATOM 0 HB3 GLN A 44 5.960 -10.653 2.456 1.00 0.00 H new ATOM 0 HG2 GLN A 44 6.363 -13.394 1.212 1.00 0.00 H new ATOM 0 HG3 GLN A 44 7.489 -12.623 2.312 1.00 0.00 H new ATOM 0 HE21 GLN A 44 5.925 -11.508 4.254 1.00 0.00 H new ATOM 0 HE22 GLN A 44 5.008 -12.761 5.096 1.00 0.00 H new ATOM 493 N ILE A 45 4.138 -9.258 -0.086 1.00 0.00 N ATOM 494 CA ILE A 45 3.665 -7.893 -0.264 1.00 0.00 C ATOM 495 C ILE A 45 2.137 -7.839 -0.247 1.00 0.00 C ATOM 496 O ILE A 45 1.550 -6.922 0.325 1.00 0.00 O ATOM 497 CB ILE A 45 4.200 -7.302 -1.590 1.00 0.00 C ATOM 498 CG1 ILE A 45 5.723 -7.144 -1.518 1.00 0.00 C ATOM 499 CG2 ILE A 45 3.540 -5.968 -1.913 1.00 0.00 C ATOM 500 CD1 ILE A 45 6.179 -6.012 -0.619 1.00 0.00 C ATOM 0 H ILE A 45 4.623 -9.637 -0.899 1.00 0.00 H new ATOM 0 HA ILE A 45 4.042 -7.296 0.566 1.00 0.00 H new ATOM 0 HB ILE A 45 3.951 -7.995 -2.393 1.00 0.00 H new ATOM 0 HG12 ILE A 45 6.159 -8.077 -1.161 1.00 0.00 H new ATOM 0 HG13 ILE A 45 6.109 -6.975 -2.523 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.940 -5.582 -2.851 1.00 0.00 H new ATOM 0 HG22 ILE A 45 2.463 -6.108 -2.008 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.744 -5.258 -1.112 1.00 0.00 H new ATOM 0 HD11 ILE A 45 7.268 -5.963 -0.619 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.773 -5.069 -0.987 1.00 0.00 H new ATOM 0 HD13 ILE A 45 5.824 -6.188 0.396 1.00 0.00 H new ATOM 512 N LYS A 46 1.495 -8.828 -0.864 1.00 0.00 N ATOM 513 CA LYS A 46 0.036 -8.879 -0.897 1.00 0.00 C ATOM 514 C LYS A 46 -0.516 -8.885 0.523 1.00 0.00 C ATOM 515 O LYS A 46 -1.398 -8.100 0.868 1.00 0.00 O ATOM 516 CB LYS A 46 -0.440 -10.122 -1.651 1.00 0.00 C ATOM 517 CG LYS A 46 -1.931 -10.119 -1.950 1.00 0.00 C ATOM 518 CD LYS A 46 -2.395 -11.462 -2.493 1.00 0.00 C ATOM 519 CE LYS A 46 -2.776 -11.369 -3.962 1.00 0.00 C ATOM 520 NZ LYS A 46 -1.597 -11.073 -4.824 1.00 0.00 N ATOM 0 H LYS A 46 1.958 -9.599 -1.345 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.332 -7.996 -1.419 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.110 -10.201 -2.589 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.197 -11.008 -1.064 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.485 -9.882 -1.041 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -2.156 -9.336 -2.674 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.602 -12.199 -2.368 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.251 -11.813 -1.916 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.231 -12.307 -4.279 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.527 -10.590 -4.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -1.899 -11.018 -5.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -1.177 -10.165 -4.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -0.891 -11.829 -4.718 1.00 0.00 H new ATOM 534 N ILE A 47 0.037 -9.768 1.344 1.00 0.00 N ATOM 535 CA ILE A 47 -0.360 -9.881 2.743 1.00 0.00 C ATOM 536 C ILE A 47 0.084 -8.644 3.506 1.00 0.00 C ATOM 537 O ILE A 47 -0.638 -8.112 4.348 1.00 0.00 O ATOM 538 CB ILE A 47 0.279 -11.130 3.390 1.00 0.00 C ATOM 539 CG1 ILE A 47 -0.676 -12.322 3.307 1.00 0.00 C ATOM 540 CG2 ILE A 47 0.682 -10.863 4.839 1.00 0.00 C ATOM 541 CD1 ILE A 47 -0.593 -13.073 1.996 1.00 0.00 C ATOM 0 H ILE A 47 0.768 -10.422 1.063 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.445 -9.973 2.785 1.00 0.00 H new ATOM 0 HB ILE A 47 1.185 -11.369 2.833 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.458 -13.009 4.124 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.697 -11.970 3.450 1.00 0.00 H new ATOM 0 HG21 ILE A 47 1.128 -11.762 5.264 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.406 -10.049 4.871 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.200 -10.587 5.417 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.297 -13.905 2.008 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -0.840 -12.400 1.175 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.418 -13.456 1.859 1.00 0.00 H new ATOM 553 N TRP A 48 1.293 -8.209 3.196 1.00 0.00 N ATOM 554 CA TRP A 48 1.895 -7.045 3.824 1.00 0.00 C ATOM 555 C TRP A 48 1.024 -5.818 3.609 1.00 0.00 C ATOM 556 O TRP A 48 0.683 -5.109 4.556 1.00 0.00 O ATOM 557 CB TRP A 48 3.283 -6.850 3.207 1.00 0.00 C ATOM 558 CG TRP A 48 4.074 -5.680 3.708 1.00 0.00 C ATOM 559 CD1 TRP A 48 5.191 -5.728 4.486 1.00 0.00 C ATOM 560 CD2 TRP A 48 3.847 -4.293 3.428 1.00 0.00 C ATOM 561 NE1 TRP A 48 5.669 -4.461 4.702 1.00 0.00 N ATOM 562 CE2 TRP A 48 4.862 -3.566 4.071 1.00 0.00 C ATOM 563 CE3 TRP A 48 2.888 -3.595 2.701 1.00 0.00 C ATOM 564 CZ2 TRP A 48 4.945 -2.181 4.004 1.00 0.00 C ATOM 565 CZ3 TRP A 48 2.969 -2.220 2.634 1.00 0.00 C ATOM 566 CH2 TRP A 48 3.991 -1.527 3.283 1.00 0.00 C ATOM 0 H TRP A 48 1.888 -8.655 2.498 1.00 0.00 H new ATOM 0 HA TRP A 48 1.984 -7.192 4.900 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.865 -7.755 3.380 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.166 -6.747 2.128 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.635 -6.632 4.876 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.498 -4.227 5.249 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.092 -4.122 2.197 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.736 -1.642 4.505 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 2.229 -1.671 2.070 1.00 0.00 H new ATOM 0 HH2 TRP A 48 4.027 -0.450 3.213 1.00 0.00 H new ATOM 577 N PHE A 49 0.655 -5.587 2.359 1.00 0.00 N ATOM 578 CA PHE A 49 -0.196 -4.455 2.016 1.00 0.00 C ATOM 579 C PHE A 49 -1.601 -4.656 2.533 1.00 0.00 C ATOM 580 O PHE A 49 -2.211 -3.746 3.093 1.00 0.00 O ATOM 581 CB PHE A 49 -0.186 -4.203 0.512 1.00 0.00 C ATOM 582 CG PHE A 49 0.943 -3.306 0.135 1.00 0.00 C ATOM 583 CD1 PHE A 49 2.193 -3.832 -0.116 1.00 0.00 C ATOM 584 CD2 PHE A 49 0.770 -1.937 0.095 1.00 0.00 C ATOM 585 CE1 PHE A 49 3.260 -3.010 -0.411 1.00 0.00 C ATOM 586 CE2 PHE A 49 1.837 -1.101 -0.189 1.00 0.00 C ATOM 587 CZ PHE A 49 3.085 -1.643 -0.442 1.00 0.00 C ATOM 0 H PHE A 49 0.930 -6.166 1.566 1.00 0.00 H new ATOM 0 HA PHE A 49 0.209 -3.568 2.503 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -0.097 -5.150 -0.020 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -1.131 -3.754 0.207 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.338 -4.902 -0.081 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -0.205 -1.515 0.287 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.231 -3.436 -0.617 1.00 0.00 H new ATOM 0 HE2 PHE A 49 1.696 -0.031 -0.213 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.921 -0.996 -0.663 1.00 0.00 H new ATOM 597 N GLN A 50 -2.107 -5.859 2.342 1.00 0.00 N ATOM 598 CA GLN A 50 -3.440 -6.191 2.788 1.00 0.00 C ATOM 599 C GLN A 50 -3.528 -6.114 4.311 1.00 0.00 C ATOM 600 O GLN A 50 -4.578 -5.792 4.865 1.00 0.00 O ATOM 601 CB GLN A 50 -3.827 -7.586 2.293 1.00 0.00 C ATOM 602 CG GLN A 50 -5.105 -8.120 2.913 1.00 0.00 C ATOM 603 CD GLN A 50 -5.991 -8.830 1.908 1.00 0.00 C ATOM 604 OE1 GLN A 50 -6.999 -8.285 1.459 1.00 0.00 O ATOM 605 NE2 GLN A 50 -5.619 -10.054 1.552 1.00 0.00 N ATOM 0 H GLN A 50 -1.612 -6.622 1.880 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.141 -5.468 2.371 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.943 -7.558 1.210 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -3.012 -8.277 2.509 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.853 -8.809 3.719 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -5.659 -7.295 3.361 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -4.775 -10.467 1.950 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.177 -10.582 0.881 1.00 0.00 H new ATOM 614 N ASN A 51 -2.414 -6.409 4.981 1.00 0.00 N ATOM 615 CA ASN A 51 -2.371 -6.368 6.438 1.00 0.00 C ATOM 616 C ASN A 51 -2.360 -4.928 6.939 1.00 0.00 C ATOM 617 O ASN A 51 -2.951 -4.613 7.971 1.00 0.00 O ATOM 618 CB ASN A 51 -1.135 -7.108 6.954 1.00 0.00 C ATOM 619 CG ASN A 51 -1.382 -8.594 7.125 1.00 0.00 C ATOM 620 OD1 ASN A 51 -2.142 -9.200 6.370 1.00 0.00 O ATOM 621 ND2 ASN A 51 -0.738 -9.190 8.122 1.00 0.00 N ATOM 0 H ASN A 51 -1.535 -6.677 4.539 1.00 0.00 H new ATOM 0 HA ASN A 51 -3.266 -6.861 6.818 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -0.308 -6.957 6.260 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -0.831 -6.680 7.909 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -0.864 -10.189 8.286 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -0.117 -8.649 8.724 1.00 0.00 H new ATOM 628 N LYS A 52 -1.684 -4.055 6.197 1.00 0.00 N ATOM 629 CA LYS A 52 -1.597 -2.646 6.561 1.00 0.00 C ATOM 630 C LYS A 52 -2.948 -1.958 6.395 1.00 0.00 C ATOM 631 O LYS A 52 -3.258 -1.001 7.104 1.00 0.00 O ATOM 632 CB LYS A 52 -0.545 -1.940 5.703 1.00 0.00 C ATOM 633 CG LYS A 52 0.881 -2.170 6.178 1.00 0.00 C ATOM 634 CD LYS A 52 1.737 -0.925 5.995 1.00 0.00 C ATOM 635 CE LYS A 52 2.644 -0.693 7.193 1.00 0.00 C ATOM 636 NZ LYS A 52 1.909 -0.088 8.338 1.00 0.00 N ATOM 0 H LYS A 52 -1.189 -4.300 5.340 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.303 -2.584 7.609 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.636 -2.286 4.673 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.750 -0.869 5.699 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.874 -2.456 7.230 1.00 0.00 H new ATOM 0 HG3 LYS A 52 1.321 -3.000 5.625 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.341 -1.027 5.094 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.093 -0.057 5.851 1.00 0.00 H new ATOM 0 HE2 LYS A 52 3.084 -1.641 7.504 1.00 0.00 H new ATOM 0 HE3 LYS A 52 3.467 -0.039 6.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 2.563 0.054 9.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 1.511 0.828 8.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.139 -0.723 8.631 1.00 0.00 H new