USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=2 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=-0.00981 X(o=-0.0098,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.226 K(o=-0.23,f=-2.1!) USER MOD Single : A 35 SER OG : rot 37:sc= 0.863 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -1.71 K(o=-1.7,f=-4.2!) USER MOD Single : A 44 GLN : amide:sc= -0.32 X(o=-0.32,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=-0.028) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 230 N ARG A 29 4.447 1.763 -7.522 1.00 0.00 N ATOM 231 CA ARG A 29 5.735 2.447 -7.554 1.00 0.00 C ATOM 232 C ARG A 29 6.590 2.078 -6.348 1.00 0.00 C ATOM 233 O ARG A 29 7.774 1.770 -6.484 1.00 0.00 O ATOM 234 CB ARG A 29 5.529 3.962 -7.603 1.00 0.00 C ATOM 235 CG ARG A 29 5.198 4.487 -8.992 1.00 0.00 C ATOM 236 CD ARG A 29 6.123 5.623 -9.398 1.00 0.00 C ATOM 237 NE ARG A 29 7.383 5.133 -9.955 1.00 0.00 N ATOM 238 CZ ARG A 29 8.476 5.880 -10.087 1.00 0.00 C ATOM 239 NH1 ARG A 29 8.472 7.151 -9.702 1.00 0.00 N ATOM 240 NH2 ARG A 29 9.578 5.355 -10.605 1.00 0.00 N ATOM 0 HA ARG A 29 6.260 2.126 -8.453 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.724 4.233 -6.920 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.432 4.455 -7.243 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.278 3.676 -9.716 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.165 4.833 -9.014 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.622 6.253 -10.134 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.330 6.249 -8.530 1.00 0.00 H new ATOM 0 HE ARG A 29 7.427 4.161 -10.260 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.627 7.560 -9.302 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.313 7.718 -9.806 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.587 4.379 -10.902 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.416 5.927 -10.707 1.00 0.00 H new ATOM 254 N ARG A 30 5.984 2.121 -5.172 1.00 0.00 N ATOM 255 CA ARG A 30 6.692 1.801 -3.935 1.00 0.00 C ATOM 256 C ARG A 30 6.804 0.290 -3.724 1.00 0.00 C ATOM 257 O ARG A 30 7.689 -0.177 -3.007 1.00 0.00 O ATOM 258 CB ARG A 30 5.998 2.459 -2.740 1.00 0.00 C ATOM 259 CG ARG A 30 6.856 3.507 -2.047 1.00 0.00 C ATOM 260 CD ARG A 30 6.500 3.642 -0.574 1.00 0.00 C ATOM 261 NE ARG A 30 7.690 3.721 0.270 1.00 0.00 N ATOM 262 CZ ARG A 30 8.586 4.704 0.202 1.00 0.00 C ATOM 263 NH1 ARG A 30 8.428 5.699 -0.661 1.00 0.00 N ATOM 264 NH2 ARG A 30 9.642 4.694 1.003 1.00 0.00 N ATOM 0 H ARG A 30 5.004 2.374 -5.044 1.00 0.00 H new ATOM 0 HA ARG A 30 7.704 2.197 -4.019 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.072 2.924 -3.078 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.724 1.689 -2.019 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.908 3.238 -2.144 1.00 0.00 H new ATOM 0 HG3 ARG A 30 6.726 4.469 -2.542 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.892 4.535 -0.428 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.894 2.790 -0.268 1.00 0.00 H new ATOM 0 HE ARG A 30 7.844 2.979 0.952 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.616 5.715 -1.278 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.118 6.448 -0.707 1.00 0.00 H new ATOM 0 HH21 ARG A 30 9.768 3.934 1.671 1.00 0.00 H new ATOM 0 HH22 ARG A 30 10.328 5.447 0.951 1.00 0.00 H new ATOM 278 N ARG A 31 5.904 -0.470 -4.344 1.00 0.00 N ATOM 279 CA ARG A 31 5.911 -1.924 -4.209 1.00 0.00 C ATOM 280 C ARG A 31 7.246 -2.506 -4.655 1.00 0.00 C ATOM 281 O ARG A 31 7.775 -3.427 -4.031 1.00 0.00 O ATOM 282 CB ARG A 31 4.780 -2.542 -5.035 1.00 0.00 C ATOM 283 CG ARG A 31 3.580 -2.967 -4.206 1.00 0.00 C ATOM 284 CD ARG A 31 2.442 -3.464 -5.085 1.00 0.00 C ATOM 285 NE ARG A 31 2.713 -4.790 -5.638 1.00 0.00 N ATOM 286 CZ ARG A 31 3.337 -5.004 -6.795 1.00 0.00 C ATOM 287 NH1 ARG A 31 3.787 -3.984 -7.517 1.00 0.00 N ATOM 288 NH2 ARG A 31 3.519 -6.243 -7.229 1.00 0.00 N ATOM 0 H ARG A 31 5.163 -0.105 -4.943 1.00 0.00 H new ATOM 0 HA ARG A 31 5.760 -2.163 -3.156 1.00 0.00 H new ATOM 0 HB2 ARG A 31 4.455 -1.822 -5.786 1.00 0.00 H new ATOM 0 HB3 ARG A 31 5.166 -3.409 -5.571 1.00 0.00 H new ATOM 0 HG2 ARG A 31 3.876 -3.754 -3.513 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.236 -2.126 -3.605 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.522 -3.496 -4.502 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.279 -2.758 -5.900 1.00 0.00 H new ATOM 0 HE ARG A 31 2.405 -5.603 -5.104 1.00 0.00 H new ATOM 0 HH11 ARG A 31 3.656 -3.028 -7.186 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.264 -4.157 -8.402 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.181 -7.031 -6.677 1.00 0.00 H new ATOM 0 HH22 ARG A 31 3.997 -6.408 -8.115 1.00 0.00 H new ATOM 302 N GLN A 32 7.783 -1.966 -5.740 1.00 0.00 N ATOM 303 CA GLN A 32 9.057 -2.434 -6.272 1.00 0.00 C ATOM 304 C GLN A 32 10.194 -2.151 -5.297 1.00 0.00 C ATOM 305 O GLN A 32 11.100 -2.968 -5.130 1.00 0.00 O ATOM 306 CB GLN A 32 9.346 -1.768 -7.619 1.00 0.00 C ATOM 307 CG GLN A 32 10.074 -2.672 -8.600 1.00 0.00 C ATOM 308 CD GLN A 32 9.347 -2.805 -9.924 1.00 0.00 C ATOM 309 OE1 GLN A 32 9.866 -2.420 -10.972 1.00 0.00 O ATOM 310 NE2 GLN A 32 8.137 -3.352 -9.884 1.00 0.00 N ATOM 0 H GLN A 32 7.358 -1.205 -6.269 1.00 0.00 H new ATOM 0 HA GLN A 32 8.987 -3.512 -6.414 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.405 -1.445 -8.065 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.943 -0.872 -7.451 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.074 -2.277 -8.778 1.00 0.00 H new ATOM 0 HG3 GLN A 32 10.195 -3.660 -8.156 1.00 0.00 H new ATOM 0 HE21 GLN A 32 7.745 -3.657 -8.993 1.00 0.00 H new ATOM 0 HE22 GLN A 32 7.600 -3.467 -10.744 1.00 0.00 H new ATOM 319 N GLN A 33 10.142 -0.989 -4.653 1.00 0.00 N ATOM 320 CA GLN A 33 11.169 -0.598 -3.695 1.00 0.00 C ATOM 321 C GLN A 33 11.005 -1.350 -2.379 1.00 0.00 C ATOM 322 O GLN A 33 11.987 -1.688 -1.719 1.00 0.00 O ATOM 323 CB GLN A 33 11.114 0.909 -3.444 1.00 0.00 C ATOM 324 CG GLN A 33 11.016 1.736 -4.716 1.00 0.00 C ATOM 325 CD GLN A 33 12.279 2.526 -5.000 1.00 0.00 C ATOM 326 OE1 GLN A 33 13.319 2.302 -4.380 1.00 0.00 O ATOM 327 NE2 GLN A 33 12.195 3.459 -5.941 1.00 0.00 N ATOM 0 H GLN A 33 9.399 -0.302 -4.778 1.00 0.00 H new ATOM 0 HA GLN A 33 12.140 -0.855 -4.119 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.257 1.132 -2.809 1.00 0.00 H new ATOM 0 HB3 GLN A 33 12.005 1.210 -2.893 1.00 0.00 H new ATOM 0 HG2 GLN A 33 10.808 1.076 -5.558 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.174 2.423 -4.634 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.313 3.612 -6.430 1.00 0.00 H new ATOM 0 HE22 GLN A 33 13.012 4.023 -6.174 1.00 0.00 H new ATOM 336 N LEU A 34 9.757 -1.604 -2.000 1.00 0.00 N ATOM 337 CA LEU A 34 9.468 -2.311 -0.758 1.00 0.00 C ATOM 338 C LEU A 34 10.004 -3.736 -0.802 1.00 0.00 C ATOM 339 O LEU A 34 10.514 -4.248 0.195 1.00 0.00 O ATOM 340 CB LEU A 34 7.962 -2.320 -0.493 1.00 0.00 C ATOM 341 CG LEU A 34 7.444 -1.112 0.294 1.00 0.00 C ATOM 342 CD1 LEU A 34 6.509 -0.271 -0.563 1.00 0.00 C ATOM 343 CD2 LEU A 34 6.743 -1.564 1.568 1.00 0.00 C ATOM 0 H LEU A 34 8.931 -1.332 -2.534 1.00 0.00 H new ATOM 0 HA LEU A 34 9.968 -1.786 0.056 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.439 -2.366 -1.448 1.00 0.00 H new ATOM 0 HB3 LEU A 34 7.708 -3.228 0.053 1.00 0.00 H new ATOM 0 HG LEU A 34 8.298 -0.494 0.572 1.00 0.00 H new ATOM 0 HD11 LEU A 34 6.153 0.581 0.016 1.00 0.00 H new ATOM 0 HD12 LEU A 34 7.044 0.086 -1.443 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.659 -0.877 -0.877 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.382 -0.692 2.114 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.900 -2.206 1.311 1.00 0.00 H new ATOM 0 HD23 LEU A 34 7.444 -2.118 2.192 1.00 0.00 H new ATOM 355 N SER A 35 9.890 -4.373 -1.961 1.00 0.00 N ATOM 356 CA SER A 35 10.368 -5.739 -2.127 1.00 0.00 C ATOM 357 C SER A 35 11.884 -5.806 -1.958 1.00 0.00 C ATOM 358 O SER A 35 12.396 -6.593 -1.161 1.00 0.00 O ATOM 359 CB SER A 35 9.977 -6.275 -3.505 1.00 0.00 C ATOM 360 OG SER A 35 10.377 -7.625 -3.661 1.00 0.00 O ATOM 0 H SER A 35 9.472 -3.966 -2.798 1.00 0.00 H new ATOM 0 HA SER A 35 9.903 -6.356 -1.358 1.00 0.00 H new ATOM 0 HB2 SER A 35 8.898 -6.195 -3.637 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.439 -5.664 -4.280 1.00 0.00 H new ATOM 0 HG SER A 35 10.271 -8.098 -2.809 1.00 0.00 H new ATOM 366 N SER A 36 12.596 -4.976 -2.714 1.00 0.00 N ATOM 367 CA SER A 36 14.054 -4.938 -2.654 1.00 0.00 C ATOM 368 C SER A 36 14.542 -4.387 -1.317 1.00 0.00 C ATOM 369 O SER A 36 15.540 -4.853 -0.769 1.00 0.00 O ATOM 370 CB SER A 36 14.609 -4.090 -3.798 1.00 0.00 C ATOM 371 OG SER A 36 16.024 -4.155 -3.841 1.00 0.00 O ATOM 0 H SER A 36 12.186 -4.319 -3.377 1.00 0.00 H new ATOM 0 HA SER A 36 14.417 -5.961 -2.753 1.00 0.00 H new ATOM 0 HB2 SER A 36 14.197 -4.437 -4.745 1.00 0.00 H new ATOM 0 HB3 SER A 36 14.293 -3.054 -3.674 1.00 0.00 H new ATOM 0 HG SER A 36 16.354 -3.606 -4.582 1.00 0.00 H new ATOM 377 N GLU A 37 13.839 -3.382 -0.801 1.00 0.00 N ATOM 378 CA GLU A 37 14.208 -2.759 0.464 1.00 0.00 C ATOM 379 C GLU A 37 14.070 -3.736 1.626 1.00 0.00 C ATOM 380 O GLU A 37 14.976 -3.871 2.447 1.00 0.00 O ATOM 381 CB GLU A 37 13.345 -1.523 0.717 1.00 0.00 C ATOM 382 CG GLU A 37 13.739 -0.322 -0.128 1.00 0.00 C ATOM 383 CD GLU A 37 14.408 0.769 0.684 1.00 0.00 C ATOM 384 OE1 GLU A 37 15.060 0.439 1.698 1.00 0.00 O ATOM 385 OE2 GLU A 37 14.282 1.953 0.307 1.00 0.00 O ATOM 0 H GLU A 37 13.010 -2.982 -1.241 1.00 0.00 H new ATOM 0 HA GLU A 37 15.254 -2.460 0.395 1.00 0.00 H new ATOM 0 HB2 GLU A 37 12.303 -1.771 0.517 1.00 0.00 H new ATOM 0 HB3 GLU A 37 13.412 -1.253 1.771 1.00 0.00 H new ATOM 0 HG2 GLU A 37 14.414 -0.646 -0.920 1.00 0.00 H new ATOM 0 HG3 GLU A 37 12.851 0.084 -0.612 1.00 0.00 H new ATOM 392 N LEU A 38 12.928 -4.411 1.694 1.00 0.00 N ATOM 393 CA LEU A 38 12.673 -5.371 2.764 1.00 0.00 C ATOM 394 C LEU A 38 13.252 -6.743 2.428 1.00 0.00 C ATOM 395 O LEU A 38 13.478 -7.565 3.316 1.00 0.00 O ATOM 396 CB LEU A 38 11.172 -5.489 3.028 1.00 0.00 C ATOM 397 CG LEU A 38 10.562 -4.329 3.817 1.00 0.00 C ATOM 398 CD1 LEU A 38 9.887 -3.340 2.881 1.00 0.00 C ATOM 399 CD2 LEU A 38 9.573 -4.846 4.851 1.00 0.00 C ATOM 0 H LEU A 38 12.166 -4.312 1.024 1.00 0.00 H new ATOM 0 HA LEU A 38 13.167 -5.004 3.664 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.655 -5.570 2.072 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.985 -6.416 3.571 1.00 0.00 H new ATOM 0 HG LEU A 38 11.366 -3.812 4.340 1.00 0.00 H new ATOM 0 HD11 LEU A 38 9.460 -2.523 3.462 1.00 0.00 H new ATOM 0 HD12 LEU A 38 10.622 -2.942 2.181 1.00 0.00 H new ATOM 0 HD13 LEU A 38 9.095 -3.845 2.328 1.00 0.00 H new ATOM 0 HD21 LEU A 38 9.150 -4.006 5.402 1.00 0.00 H new ATOM 0 HD22 LEU A 38 8.773 -5.390 4.349 1.00 0.00 H new ATOM 0 HD23 LEU A 38 10.086 -5.513 5.544 1.00 0.00 H new ATOM 411 N GLY A 39 13.489 -6.987 1.143 1.00 0.00 N ATOM 412 CA GLY A 39 14.040 -8.263 0.723 1.00 0.00 C ATOM 413 C GLY A 39 13.029 -9.387 0.812 1.00 0.00 C ATOM 414 O GLY A 39 13.394 -10.546 1.009 1.00 0.00 O ATOM 0 H GLY A 39 13.310 -6.326 0.387 1.00 0.00 H new ATOM 0 HA2 GLY A 39 14.398 -8.181 -0.303 1.00 0.00 H new ATOM 0 HA3 GLY A 39 14.903 -8.505 1.343 1.00 0.00 H new ATOM 418 N LEU A 40 11.753 -9.047 0.663 1.00 0.00 N ATOM 419 CA LEU A 40 10.684 -10.039 0.727 1.00 0.00 C ATOM 420 C LEU A 40 10.110 -10.307 -0.657 1.00 0.00 C ATOM 421 O LEU A 40 10.317 -9.533 -1.591 1.00 0.00 O ATOM 422 CB LEU A 40 9.564 -9.583 1.670 1.00 0.00 C ATOM 423 CG LEU A 40 9.521 -8.085 1.966 1.00 0.00 C ATOM 424 CD1 LEU A 40 9.002 -7.322 0.757 1.00 0.00 C ATOM 425 CD2 LEU A 40 8.654 -7.811 3.187 1.00 0.00 C ATOM 0 H LEU A 40 11.433 -8.093 0.497 1.00 0.00 H new ATOM 0 HA LEU A 40 11.116 -10.961 1.116 1.00 0.00 H new ATOM 0 HB2 LEU A 40 8.607 -9.878 1.239 1.00 0.00 H new ATOM 0 HB3 LEU A 40 9.667 -10.119 2.614 1.00 0.00 H new ATOM 0 HG LEU A 40 10.533 -7.742 2.180 1.00 0.00 H new ATOM 0 HD11 LEU A 40 8.977 -6.256 0.983 1.00 0.00 H new ATOM 0 HD12 LEU A 40 9.660 -7.497 -0.094 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.996 -7.665 0.514 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.633 -6.739 3.385 1.00 0.00 H new ATOM 0 HD22 LEU A 40 7.640 -8.165 3.000 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.067 -8.332 4.051 1.00 0.00 H new ATOM 437 N ASN A 41 9.382 -11.409 -0.775 1.00 0.00 N ATOM 438 CA ASN A 41 8.764 -11.787 -2.037 1.00 0.00 C ATOM 439 C ASN A 41 7.422 -11.082 -2.206 1.00 0.00 C ATOM 440 O ASN A 41 6.732 -10.799 -1.228 1.00 0.00 O ATOM 441 CB ASN A 41 8.574 -13.307 -2.096 1.00 0.00 C ATOM 442 CG ASN A 41 7.842 -13.759 -3.346 1.00 0.00 C ATOM 443 OD1 ASN A 41 6.885 -14.527 -3.273 1.00 0.00 O ATOM 444 ND2 ASN A 41 8.291 -13.281 -4.500 1.00 0.00 N ATOM 0 H ASN A 41 9.205 -12.058 -0.009 1.00 0.00 H new ATOM 0 HA ASN A 41 9.421 -11.481 -2.851 1.00 0.00 H new ATOM 0 HB2 ASN A 41 9.549 -13.792 -2.056 1.00 0.00 H new ATOM 0 HB3 ASN A 41 8.019 -13.634 -1.217 1.00 0.00 H new ATOM 0 HD21 ASN A 41 7.838 -13.549 -5.374 1.00 0.00 H new ATOM 0 HD22 ASN A 41 9.089 -12.646 -4.513 1.00 0.00 H new ATOM 451 N GLU A 42 7.057 -10.806 -3.452 1.00 0.00 N ATOM 452 CA GLU A 42 5.795 -10.138 -3.751 1.00 0.00 C ATOM 453 C GLU A 42 4.636 -10.865 -3.078 1.00 0.00 C ATOM 454 O GLU A 42 3.638 -10.254 -2.698 1.00 0.00 O ATOM 455 CB GLU A 42 5.567 -10.099 -5.259 1.00 0.00 C ATOM 456 CG GLU A 42 4.781 -8.886 -5.728 1.00 0.00 C ATOM 457 CD GLU A 42 5.677 -7.759 -6.204 1.00 0.00 C ATOM 458 OE1 GLU A 42 6.127 -6.959 -5.357 1.00 0.00 O ATOM 459 OE2 GLU A 42 5.929 -7.677 -7.425 1.00 0.00 O ATOM 0 H GLU A 42 7.617 -11.034 -4.273 1.00 0.00 H new ATOM 0 HA GLU A 42 5.845 -9.119 -3.368 1.00 0.00 H new ATOM 0 HB2 GLU A 42 6.533 -10.112 -5.764 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.037 -11.003 -5.561 1.00 0.00 H new ATOM 0 HG2 GLU A 42 4.113 -9.181 -6.538 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.154 -8.527 -4.912 1.00 0.00 H new ATOM 466 N ALA A 43 4.785 -12.175 -2.927 1.00 0.00 N ATOM 467 CA ALA A 43 3.756 -12.984 -2.286 1.00 0.00 C ATOM 468 C ALA A 43 3.512 -12.480 -0.870 1.00 0.00 C ATOM 469 O ALA A 43 2.388 -12.507 -0.368 1.00 0.00 O ATOM 470 CB ALA A 43 4.165 -14.449 -2.271 1.00 0.00 C ATOM 0 H ALA A 43 5.604 -12.698 -3.238 1.00 0.00 H new ATOM 0 HA ALA A 43 2.830 -12.896 -2.854 1.00 0.00 H new ATOM 0 HB1 ALA A 43 3.386 -15.039 -1.789 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.304 -14.798 -3.294 1.00 0.00 H new ATOM 0 HB3 ALA A 43 5.098 -14.561 -1.719 1.00 0.00 H new ATOM 476 N GLN A 44 4.577 -11.984 -0.249 1.00 0.00 N ATOM 477 CA GLN A 44 4.499 -11.425 1.095 1.00 0.00 C ATOM 478 C GLN A 44 3.916 -10.020 1.030 1.00 0.00 C ATOM 479 O GLN A 44 3.303 -9.537 1.981 1.00 0.00 O ATOM 480 CB GLN A 44 5.890 -11.363 1.717 1.00 0.00 C ATOM 481 CG GLN A 44 6.471 -12.724 2.061 1.00 0.00 C ATOM 482 CD GLN A 44 5.686 -13.438 3.145 1.00 0.00 C ATOM 483 OE1 GLN A 44 5.305 -14.598 2.988 1.00 0.00 O ATOM 484 NE2 GLN A 44 5.440 -12.746 4.252 1.00 0.00 N ATOM 0 H GLN A 44 5.511 -11.958 -0.659 1.00 0.00 H new ATOM 0 HA GLN A 44 3.859 -12.062 1.706 1.00 0.00 H new ATOM 0 HB2 GLN A 44 6.564 -10.855 1.027 1.00 0.00 H new ATOM 0 HB3 GLN A 44 5.846 -10.758 2.623 1.00 0.00 H new ATOM 0 HG2 GLN A 44 6.491 -13.343 1.164 1.00 0.00 H new ATOM 0 HG3 GLN A 44 7.504 -12.602 2.387 1.00 0.00 H new ATOM 0 HE21 GLN A 44 5.775 -11.787 4.339 1.00 0.00 H new ATOM 0 HE22 GLN A 44 4.916 -13.174 5.015 1.00 0.00 H new ATOM 493 N ILE A 45 4.129 -9.374 -0.111 1.00 0.00 N ATOM 494 CA ILE A 45 3.650 -8.019 -0.342 1.00 0.00 C ATOM 495 C ILE A 45 2.123 -7.976 -0.359 1.00 0.00 C ATOM 496 O ILE A 45 1.518 -7.049 0.178 1.00 0.00 O ATOM 497 CB ILE A 45 4.215 -7.463 -1.671 1.00 0.00 C ATOM 498 CG1 ILE A 45 5.737 -7.325 -1.573 1.00 0.00 C ATOM 499 CG2 ILE A 45 3.583 -6.123 -2.031 1.00 0.00 C ATOM 500 CD1 ILE A 45 6.185 -6.260 -0.597 1.00 0.00 C ATOM 0 H ILE A 45 4.637 -9.775 -0.899 1.00 0.00 H new ATOM 0 HA ILE A 45 4.002 -7.393 0.478 1.00 0.00 H new ATOM 0 HB ILE A 45 3.967 -8.168 -2.465 1.00 0.00 H new ATOM 0 HG12 ILE A 45 6.162 -8.283 -1.273 1.00 0.00 H new ATOM 0 HG13 ILE A 45 6.137 -7.093 -2.560 1.00 0.00 H new ATOM 0 HG21 ILE A 45 4.004 -5.763 -2.970 1.00 0.00 H new ATOM 0 HG22 ILE A 45 2.505 -6.246 -2.140 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.787 -5.400 -1.241 1.00 0.00 H new ATOM 0 HD11 ILE A 45 7.274 -6.218 -0.579 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.789 -5.293 -0.907 1.00 0.00 H new ATOM 0 HD13 ILE A 45 5.815 -6.501 0.400 1.00 0.00 H new ATOM 512 N LYS A 46 1.497 -8.985 -0.958 1.00 0.00 N ATOM 513 CA LYS A 46 0.040 -9.042 -1.010 1.00 0.00 C ATOM 514 C LYS A 46 -0.525 -9.023 0.405 1.00 0.00 C ATOM 515 O LYS A 46 -1.394 -8.215 0.734 1.00 0.00 O ATOM 516 CB LYS A 46 -0.421 -10.302 -1.745 1.00 0.00 C ATOM 517 CG LYS A 46 -1.829 -10.196 -2.309 1.00 0.00 C ATOM 518 CD LYS A 46 -2.301 -11.522 -2.890 1.00 0.00 C ATOM 519 CE LYS A 46 -2.557 -11.417 -4.385 1.00 0.00 C ATOM 520 NZ LYS A 46 -3.209 -12.642 -4.924 1.00 0.00 N ATOM 0 H LYS A 46 1.970 -9.767 -1.410 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.328 -8.172 -1.555 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.273 -10.512 -2.559 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.375 -11.149 -1.061 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.514 -9.878 -1.523 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.855 -9.429 -3.083 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.551 -12.290 -2.702 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.214 -11.837 -2.385 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.189 -10.552 -4.585 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -1.613 -11.250 -4.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.366 -12.530 -5.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.595 -13.465 -4.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -4.122 -12.788 -4.447 1.00 0.00 H new ATOM 534 N ILE A 47 -0.001 -9.912 1.238 1.00 0.00 N ATOM 535 CA ILE A 47 -0.414 -10.008 2.633 1.00 0.00 C ATOM 536 C ILE A 47 0.053 -8.782 3.410 1.00 0.00 C ATOM 537 O ILE A 47 -0.698 -8.192 4.184 1.00 0.00 O ATOM 538 CB ILE A 47 0.171 -11.281 3.290 1.00 0.00 C ATOM 539 CG1 ILE A 47 -0.836 -12.430 3.209 1.00 0.00 C ATOM 540 CG2 ILE A 47 0.580 -11.027 4.739 1.00 0.00 C ATOM 541 CD1 ILE A 47 -0.595 -13.363 2.042 1.00 0.00 C ATOM 0 H ILE A 47 0.718 -10.583 0.969 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.502 -10.061 2.658 1.00 0.00 H new ATOM 0 HB ILE A 47 1.069 -11.559 2.739 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.797 -13.003 4.136 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.842 -12.017 3.132 1.00 0.00 H new ATOM 0 HG21 ILE A 47 0.986 -11.943 5.168 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.337 -10.244 4.771 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.292 -10.713 5.313 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.346 -14.153 2.047 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -0.663 -12.804 1.109 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.398 -13.805 2.129 1.00 0.00 H new ATOM 553 N TRP A 48 1.309 -8.421 3.189 1.00 0.00 N ATOM 554 CA TRP A 48 1.927 -7.280 3.850 1.00 0.00 C ATOM 555 C TRP A 48 1.106 -6.027 3.612 1.00 0.00 C ATOM 556 O TRP A 48 0.752 -5.311 4.550 1.00 0.00 O ATOM 557 CB TRP A 48 3.346 -7.122 3.289 1.00 0.00 C ATOM 558 CG TRP A 48 4.148 -5.968 3.819 1.00 0.00 C ATOM 559 CD1 TRP A 48 5.236 -6.045 4.635 1.00 0.00 C ATOM 560 CD2 TRP A 48 3.963 -4.574 3.535 1.00 0.00 C ATOM 561 NE1 TRP A 48 5.737 -4.789 4.871 1.00 0.00 N ATOM 562 CE2 TRP A 48 4.973 -3.873 4.215 1.00 0.00 C ATOM 563 CE3 TRP A 48 3.047 -3.849 2.780 1.00 0.00 C ATOM 564 CZ2 TRP A 48 5.092 -2.489 4.158 1.00 0.00 C ATOM 565 CZ3 TRP A 48 3.164 -2.476 2.722 1.00 0.00 C ATOM 566 CH2 TRP A 48 4.180 -1.809 3.407 1.00 0.00 C ATOM 0 H TRP A 48 1.929 -8.912 2.545 1.00 0.00 H new ATOM 0 HA TRP A 48 1.972 -7.441 4.927 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.897 -8.041 3.488 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.276 -7.021 2.206 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.645 -6.960 5.037 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.552 -4.576 5.446 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.255 -4.354 2.247 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.878 -1.972 4.689 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 2.457 -1.907 2.136 1.00 0.00 H new ATOM 0 HH2 TRP A 48 4.245 -0.733 3.341 1.00 0.00 H new ATOM 577 N PHE A 49 0.787 -5.783 2.353 1.00 0.00 N ATOM 578 CA PHE A 49 -0.018 -4.627 1.986 1.00 0.00 C ATOM 579 C PHE A 49 -1.442 -4.790 2.459 1.00 0.00 C ATOM 580 O PHE A 49 -2.054 -3.856 2.975 1.00 0.00 O ATOM 581 CB PHE A 49 0.047 -4.371 0.485 1.00 0.00 C ATOM 582 CG PHE A 49 1.211 -3.505 0.150 1.00 0.00 C ATOM 583 CD1 PHE A 49 2.454 -4.063 -0.066 1.00 0.00 C ATOM 584 CD2 PHE A 49 1.076 -2.132 0.114 1.00 0.00 C ATOM 585 CE1 PHE A 49 3.550 -3.267 -0.321 1.00 0.00 C ATOM 586 CE2 PHE A 49 2.172 -1.323 -0.131 1.00 0.00 C ATOM 587 CZ PHE A 49 3.412 -1.897 -0.349 1.00 0.00 C ATOM 0 H PHE A 49 1.072 -6.368 1.567 1.00 0.00 H new ATOM 0 HA PHE A 49 0.397 -3.752 2.486 1.00 0.00 H new ATOM 0 HB2 PHE A 49 0.127 -5.319 -0.048 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -0.875 -3.895 0.152 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.570 -5.136 -0.035 1.00 0.00 H new ATOM 0 HD2 PHE A 49 0.107 -1.685 0.278 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.516 -3.717 -0.499 1.00 0.00 H new ATOM 0 HE2 PHE A 49 2.060 -0.249 -0.152 1.00 0.00 H new ATOM 0 HZ PHE A 49 4.271 -1.271 -0.541 1.00 0.00 H new ATOM 597 N GLN A 50 -1.963 -5.987 2.275 1.00 0.00 N ATOM 598 CA GLN A 50 -3.317 -6.286 2.677 1.00 0.00 C ATOM 599 C GLN A 50 -3.480 -6.126 4.189 1.00 0.00 C ATOM 600 O GLN A 50 -4.555 -5.765 4.669 1.00 0.00 O ATOM 601 CB GLN A 50 -3.691 -7.703 2.241 1.00 0.00 C ATOM 602 CG GLN A 50 -5.033 -8.167 2.773 1.00 0.00 C ATOM 603 CD GLN A 50 -5.839 -8.932 1.742 1.00 0.00 C ATOM 604 OE1 GLN A 50 -6.185 -8.401 0.687 1.00 0.00 O ATOM 605 NE2 GLN A 50 -6.142 -10.190 2.042 1.00 0.00 N ATOM 0 H GLN A 50 -1.465 -6.768 1.848 1.00 0.00 H new ATOM 0 HA GLN A 50 -3.990 -5.581 2.189 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.706 -7.747 1.152 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -2.918 -8.394 2.577 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.874 -8.800 3.646 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -5.606 -7.302 3.107 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -5.835 -10.591 2.928 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.682 -10.755 1.386 1.00 0.00 H new ATOM 614 N ASN A 51 -2.408 -6.391 4.937 1.00 0.00 N ATOM 615 CA ASN A 51 -2.449 -6.266 6.391 1.00 0.00 C ATOM 616 C ASN A 51 -2.337 -4.804 6.811 1.00 0.00 C ATOM 617 O ASN A 51 -2.990 -4.368 7.759 1.00 0.00 O ATOM 618 CB ASN A 51 -1.327 -7.084 7.036 1.00 0.00 C ATOM 619 CG ASN A 51 -1.841 -8.033 8.100 1.00 0.00 C ATOM 620 OD1 ASN A 51 -2.034 -7.644 9.253 1.00 0.00 O ATOM 621 ND2 ASN A 51 -2.067 -9.284 7.718 1.00 0.00 N ATOM 0 H ASN A 51 -1.508 -6.691 4.562 1.00 0.00 H new ATOM 0 HA ASN A 51 -3.407 -6.655 6.735 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -0.808 -7.654 6.265 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -0.596 -6.407 7.479 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -2.415 -9.968 8.390 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -1.893 -9.562 6.752 1.00 0.00 H new ATOM 628 N LYS A 52 -1.505 -4.053 6.097 1.00 0.00 N ATOM 629 CA LYS A 52 -1.306 -2.639 6.394 1.00 0.00 C ATOM 630 C LYS A 52 -2.622 -1.873 6.292 1.00 0.00 C ATOM 631 O LYS A 52 -2.865 -0.932 7.048 1.00 0.00 O ATOM 632 CB LYS A 52 -0.277 -2.036 5.437 1.00 0.00 C ATOM 633 CG LYS A 52 0.631 -1.005 6.090 1.00 0.00 C ATOM 634 CD LYS A 52 2.003 -1.585 6.398 1.00 0.00 C ATOM 635 CE LYS A 52 1.944 -2.585 7.542 1.00 0.00 C ATOM 636 NZ LYS A 52 2.982 -2.310 8.573 1.00 0.00 N ATOM 0 H LYS A 52 -0.958 -4.400 5.309 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.935 -2.556 7.415 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.335 -2.837 5.023 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.799 -1.570 4.601 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.739 -0.144 5.430 1.00 0.00 H new ATOM 0 HG3 LYS A 52 0.172 -0.646 7.011 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.401 -2.073 5.508 1.00 0.00 H new ATOM 0 HD3 LYS A 52 2.690 -0.779 6.654 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.957 -2.552 8.003 1.00 0.00 H new ATOM 0 HE3 LYS A 52 2.079 -3.593 7.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 2.909 -3.013 9.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 3.926 -2.367 8.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 2.838 -1.358 8.965 1.00 0.00 H new