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= -0.405 X(o=-0.41,f=-0.076) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 SER OG : rot -42:sc= 1.28 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN :FLIP amide:sc= 0 F(o=-0.78,f=0) USER MOD Single : A 44 GLN : amide:sc= -0.215 X(o=-0.21,f=-0.0094) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -0.119 X(o=-0.12,f=0) USER MOD Single : A 51 ASN : amide:sc= -0.0664 X(o=-0.066,f=-0.34) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 230 N ARG A 29 4.344 1.252 -7.378 1.00 0.00 N ATOM 231 CA ARG A 29 5.476 2.165 -7.260 1.00 0.00 C ATOM 232 C ARG A 29 6.328 1.822 -6.043 1.00 0.00 C ATOM 233 O ARG A 29 7.550 1.713 -6.138 1.00 0.00 O ATOM 234 CB ARG A 29 4.983 3.610 -7.161 1.00 0.00 C ATOM 235 CG ARG A 29 4.546 4.196 -8.493 1.00 0.00 C ATOM 236 CD ARG A 29 5.737 4.478 -9.394 1.00 0.00 C ATOM 237 NE ARG A 29 6.124 3.303 -10.172 1.00 0.00 N ATOM 238 CZ ARG A 29 7.250 3.220 -10.877 1.00 0.00 C ATOM 239 NH1 ARG A 29 8.100 4.238 -10.906 1.00 0.00 N ATOM 240 NH2 ARG A 29 7.527 2.116 -11.556 1.00 0.00 N ATOM 0 HA ARG A 29 6.092 2.058 -8.153 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.147 3.653 -6.463 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.778 4.229 -6.745 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.867 3.504 -8.991 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.991 5.119 -8.322 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.494 5.297 -10.071 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.581 4.806 -8.787 1.00 0.00 H new ATOM 0 HE ARG A 29 5.495 2.500 -10.175 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.892 5.091 -10.386 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.961 4.168 -11.448 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.877 1.330 -11.538 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.390 2.053 -12.096 1.00 0.00 H new ATOM 254 N ARG A 30 5.673 1.652 -4.902 1.00 0.00 N ATOM 255 CA ARG A 30 6.367 1.318 -3.663 1.00 0.00 C ATOM 256 C ARG A 30 6.690 -0.173 -3.593 1.00 0.00 C ATOM 257 O ARG A 30 7.602 -0.585 -2.877 1.00 0.00 O ATOM 258 CB ARG A 30 5.527 1.731 -2.453 1.00 0.00 C ATOM 259 CG ARG A 30 5.395 3.236 -2.295 1.00 0.00 C ATOM 260 CD ARG A 30 5.253 3.634 -0.835 1.00 0.00 C ATOM 261 NE ARG A 30 4.755 4.999 -0.686 1.00 0.00 N ATOM 262 CZ ARG A 30 5.476 6.085 -0.955 1.00 0.00 C ATOM 263 NH1 ARG A 30 6.726 5.969 -1.387 1.00 0.00 N ATOM 264 NH2 ARG A 30 4.945 7.289 -0.794 1.00 0.00 N ATOM 0 H ARG A 30 4.661 1.740 -4.808 1.00 0.00 H new ATOM 0 HA ARG A 30 7.307 1.870 -3.649 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.533 1.294 -2.544 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.976 1.316 -1.550 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.270 3.726 -2.723 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.528 3.587 -2.855 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.573 2.944 -0.335 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.220 3.545 -0.339 1.00 0.00 H new ATOM 0 HE ARG A 30 3.798 5.128 -0.356 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.138 5.045 -1.514 1.00 0.00 H new ATOM 0 HH12 ARG A 30 7.274 6.804 -1.592 1.00 0.00 H new ATOM 0 HH21 ARG A 30 3.984 7.383 -0.464 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.497 8.122 -1.000 1.00 0.00 H new ATOM 278 N ARG A 31 5.932 -0.979 -4.332 1.00 0.00 N ATOM 279 CA ARG A 31 6.132 -2.424 -4.344 1.00 0.00 C ATOM 280 C ARG A 31 7.547 -2.778 -4.779 1.00 0.00 C ATOM 281 O ARG A 31 8.181 -3.664 -4.207 1.00 0.00 O ATOM 282 CB ARG A 31 5.120 -3.089 -5.282 1.00 0.00 C ATOM 283 CG ARG A 31 4.157 -4.023 -4.572 1.00 0.00 C ATOM 284 CD ARG A 31 3.005 -4.430 -5.477 1.00 0.00 C ATOM 285 NE ARG A 31 3.467 -4.842 -6.801 1.00 0.00 N ATOM 286 CZ ARG A 31 2.684 -4.899 -7.875 1.00 0.00 C ATOM 287 NH1 ARG A 31 1.400 -4.573 -7.787 1.00 0.00 N ATOM 288 NH2 ARG A 31 3.185 -5.284 -9.040 1.00 0.00 N ATOM 0 H ARG A 31 5.173 -0.655 -4.931 1.00 0.00 H new ATOM 0 HA ARG A 31 5.982 -2.793 -3.329 1.00 0.00 H new ATOM 0 HB2 ARG A 31 4.550 -2.315 -5.796 1.00 0.00 H new ATOM 0 HB3 ARG A 31 5.659 -3.649 -6.047 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.691 -4.913 -4.239 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.765 -3.534 -3.680 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.453 -5.248 -5.015 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.312 -3.595 -5.579 1.00 0.00 H new ATOM 0 HE ARG A 31 4.448 -5.101 -6.908 1.00 0.00 H new ATOM 0 HH11 ARG A 31 1.009 -4.277 -6.893 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.804 -4.619 -8.614 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.171 -5.536 -9.113 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.585 -5.328 -9.864 1.00 0.00 H new ATOM 302 N GLN A 32 8.033 -2.085 -5.798 1.00 0.00 N ATOM 303 CA GLN A 32 9.373 -2.330 -6.317 1.00 0.00 C ATOM 304 C GLN A 32 10.436 -2.015 -5.269 1.00 0.00 C ATOM 305 O GLN A 32 11.383 -2.777 -5.081 1.00 0.00 O ATOM 306 CB GLN A 32 9.616 -1.492 -7.574 1.00 0.00 C ATOM 307 CG GLN A 32 10.732 -2.028 -8.457 1.00 0.00 C ATOM 308 CD GLN A 32 11.773 -0.976 -8.788 1.00 0.00 C ATOM 309 OE1 GLN A 32 12.973 -1.253 -8.789 1.00 0.00 O ATOM 310 NE2 GLN A 32 11.318 0.239 -9.071 1.00 0.00 N ATOM 0 H GLN A 32 7.521 -1.348 -6.283 1.00 0.00 H new ATOM 0 HA GLN A 32 9.446 -3.387 -6.571 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.695 -1.447 -8.154 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.856 -0.471 -7.279 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.215 -2.866 -7.956 1.00 0.00 H new ATOM 0 HG3 GLN A 32 10.304 -2.414 -9.382 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.315 0.424 -9.058 1.00 0.00 H new ATOM 0 HE22 GLN A 32 11.972 0.988 -9.301 1.00 0.00 H new ATOM 319 N GLN A 33 10.277 -0.880 -4.598 1.00 0.00 N ATOM 320 CA GLN A 33 11.228 -0.454 -3.576 1.00 0.00 C ATOM 321 C GLN A 33 11.062 -1.244 -2.281 1.00 0.00 C ATOM 322 O GLN A 33 12.047 -1.604 -1.638 1.00 0.00 O ATOM 323 CB GLN A 33 11.065 1.041 -3.295 1.00 0.00 C ATOM 324 CG GLN A 33 11.211 1.914 -4.530 1.00 0.00 C ATOM 325 CD GLN A 33 11.099 3.392 -4.214 1.00 0.00 C ATOM 326 OE1 GLN A 33 12.105 4.073 -4.010 1.00 0.00 O ATOM 327 NE2 GLN A 33 9.871 3.898 -4.173 1.00 0.00 N ATOM 0 H GLN A 33 9.498 -0.237 -4.743 1.00 0.00 H new ATOM 0 HA GLN A 33 12.230 -0.648 -3.960 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.084 1.214 -2.853 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.806 1.346 -2.556 1.00 0.00 H new ATOM 0 HG2 GLN A 33 12.176 1.718 -4.997 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.444 1.642 -5.256 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.066 3.297 -4.348 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.734 4.887 -3.966 1.00 0.00 H new ATOM 336 N LEU A 34 9.817 -1.500 -1.892 1.00 0.00 N ATOM 337 CA LEU A 34 9.544 -2.233 -0.659 1.00 0.00 C ATOM 338 C LEU A 34 10.073 -3.659 -0.730 1.00 0.00 C ATOM 339 O LEU A 34 10.626 -4.172 0.243 1.00 0.00 O ATOM 340 CB LEU A 34 8.042 -2.245 -0.363 1.00 0.00 C ATOM 341 CG LEU A 34 7.559 -1.162 0.607 1.00 0.00 C ATOM 342 CD1 LEU A 34 6.108 -1.401 0.991 1.00 0.00 C ATOM 343 CD2 LEU A 34 8.437 -1.122 1.850 1.00 0.00 C ATOM 0 H LEU A 34 8.985 -1.213 -2.408 1.00 0.00 H new ATOM 0 HA LEU A 34 10.062 -1.720 0.151 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.502 -2.135 -1.303 1.00 0.00 H new ATOM 0 HB3 LEU A 34 7.776 -3.220 0.045 1.00 0.00 H new ATOM 0 HG LEU A 34 7.631 -0.197 0.105 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.781 -0.623 1.680 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.486 -1.378 0.096 1.00 0.00 H new ATOM 0 HD13 LEU A 34 6.015 -2.375 1.472 1.00 0.00 H new ATOM 0 HD21 LEU A 34 8.076 -0.346 2.525 1.00 0.00 H new ATOM 0 HD22 LEU A 34 8.399 -2.088 2.354 1.00 0.00 H new ATOM 0 HD23 LEU A 34 9.465 -0.903 1.562 1.00 0.00 H new ATOM 355 N SER A 35 9.905 -4.297 -1.879 1.00 0.00 N ATOM 356 CA SER A 35 10.374 -5.664 -2.058 1.00 0.00 C ATOM 357 C SER A 35 11.893 -5.736 -1.925 1.00 0.00 C ATOM 358 O SER A 35 12.427 -6.608 -1.239 1.00 0.00 O ATOM 359 CB SER A 35 9.940 -6.201 -3.423 1.00 0.00 C ATOM 360 OG SER A 35 8.956 -7.212 -3.285 1.00 0.00 O ATOM 0 H SER A 35 9.450 -3.893 -2.698 1.00 0.00 H new ATOM 0 HA SER A 35 9.929 -6.282 -1.278 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.545 -5.386 -4.029 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.805 -6.601 -3.952 1.00 0.00 H new ATOM 0 HG SER A 35 9.203 -7.810 -2.549 1.00 0.00 H new ATOM 366 N SER A 36 12.583 -4.814 -2.590 1.00 0.00 N ATOM 367 CA SER A 36 14.042 -4.768 -2.556 1.00 0.00 C ATOM 368 C SER A 36 14.564 -4.372 -1.176 1.00 0.00 C ATOM 369 O SER A 36 15.499 -4.983 -0.658 1.00 0.00 O ATOM 370 CB SER A 36 14.563 -3.786 -3.608 1.00 0.00 C ATOM 371 OG SER A 36 15.970 -3.642 -3.519 1.00 0.00 O ATOM 0 H SER A 36 12.154 -4.086 -3.161 1.00 0.00 H new ATOM 0 HA SER A 36 14.408 -5.770 -2.778 1.00 0.00 H new ATOM 0 HB2 SER A 36 14.293 -4.138 -4.604 1.00 0.00 H new ATOM 0 HB3 SER A 36 14.086 -2.816 -3.472 1.00 0.00 H new ATOM 0 HG SER A 36 16.278 -3.011 -4.202 1.00 0.00 H new ATOM 377 N GLU A 37 13.968 -3.337 -0.590 1.00 0.00 N ATOM 378 CA GLU A 37 14.388 -2.853 0.722 1.00 0.00 C ATOM 379 C GLU A 37 14.156 -3.902 1.804 1.00 0.00 C ATOM 380 O GLU A 37 15.020 -4.138 2.648 1.00 0.00 O ATOM 381 CB GLU A 37 13.644 -1.564 1.078 1.00 0.00 C ATOM 382 CG GLU A 37 14.537 -0.496 1.690 1.00 0.00 C ATOM 383 CD GLU A 37 15.004 0.525 0.672 1.00 0.00 C ATOM 384 OE1 GLU A 37 14.154 1.277 0.151 1.00 0.00 O ATOM 385 OE2 GLU A 37 16.221 0.574 0.395 1.00 0.00 O ATOM 0 H GLU A 37 13.193 -2.818 -1.003 1.00 0.00 H new ATOM 0 HA GLU A 37 15.457 -2.648 0.672 1.00 0.00 H new ATOM 0 HB2 GLU A 37 13.177 -1.164 0.178 1.00 0.00 H new ATOM 0 HB3 GLU A 37 12.841 -1.799 1.777 1.00 0.00 H new ATOM 0 HG2 GLU A 37 13.995 0.013 2.487 1.00 0.00 H new ATOM 0 HG3 GLU A 37 15.405 -0.971 2.147 1.00 0.00 H new ATOM 392 N LEU A 38 12.986 -4.527 1.778 1.00 0.00 N ATOM 393 CA LEU A 38 12.647 -5.547 2.765 1.00 0.00 C ATOM 394 C LEU A 38 13.181 -6.917 2.354 1.00 0.00 C ATOM 395 O LEU A 38 13.296 -7.819 3.184 1.00 0.00 O ATOM 396 CB LEU A 38 11.131 -5.615 2.961 1.00 0.00 C ATOM 397 CG LEU A 38 10.551 -4.548 3.890 1.00 0.00 C ATOM 398 CD1 LEU A 38 10.962 -3.157 3.430 1.00 0.00 C ATOM 399 CD2 LEU A 38 9.035 -4.664 3.952 1.00 0.00 C ATOM 0 H LEU A 38 12.257 -4.347 1.087 1.00 0.00 H new ATOM 0 HA LEU A 38 13.118 -5.267 3.707 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.650 -5.528 1.987 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.875 -6.598 3.356 1.00 0.00 H new ATOM 0 HG LEU A 38 10.951 -4.709 4.891 1.00 0.00 H new ATOM 0 HD11 LEU A 38 10.540 -2.411 4.104 1.00 0.00 H new ATOM 0 HD12 LEU A 38 12.049 -3.078 3.437 1.00 0.00 H new ATOM 0 HD13 LEU A 38 10.592 -2.984 2.419 1.00 0.00 H new ATOM 0 HD21 LEU A 38 8.638 -3.897 4.618 1.00 0.00 H new ATOM 0 HD22 LEU A 38 8.619 -4.529 2.954 1.00 0.00 H new ATOM 0 HD23 LEU A 38 8.761 -5.649 4.329 1.00 0.00 H new ATOM 411 N GLY A 39 13.503 -7.071 1.073 1.00 0.00 N ATOM 412 CA GLY A 39 14.017 -8.338 0.589 1.00 0.00 C ATOM 413 C GLY A 39 12.959 -9.422 0.585 1.00 0.00 C ATOM 414 O GLY A 39 13.267 -10.602 0.752 1.00 0.00 O ATOM 0 H GLY A 39 13.417 -6.343 0.364 1.00 0.00 H new ATOM 0 HA2 GLY A 39 14.405 -8.208 -0.421 1.00 0.00 H new ATOM 0 HA3 GLY A 39 14.853 -8.651 1.214 1.00 0.00 H new ATOM 418 N LEU A 40 11.707 -9.018 0.394 1.00 0.00 N ATOM 419 CA LEU A 40 10.594 -9.960 0.368 1.00 0.00 C ATOM 420 C LEU A 40 9.974 -10.027 -1.021 1.00 0.00 C ATOM 421 O LEU A 40 10.119 -9.106 -1.823 1.00 0.00 O ATOM 422 CB LEU A 40 9.523 -9.568 1.391 1.00 0.00 C ATOM 423 CG LEU A 40 9.382 -8.066 1.653 1.00 0.00 C ATOM 424 CD1 LEU A 40 8.631 -7.396 0.513 1.00 0.00 C ATOM 425 CD2 LEU A 40 8.673 -7.825 2.976 1.00 0.00 C ATOM 0 H LEU A 40 11.438 -8.044 0.255 1.00 0.00 H new ATOM 0 HA LEU A 40 10.987 -10.943 0.628 1.00 0.00 H new ATOM 0 HB2 LEU A 40 8.561 -9.952 1.050 1.00 0.00 H new ATOM 0 HB3 LEU A 40 9.748 -10.065 2.335 1.00 0.00 H new ATOM 0 HG LEU A 40 10.378 -7.628 1.711 1.00 0.00 H new ATOM 0 HD11 LEU A 40 8.540 -6.329 0.715 1.00 0.00 H new ATOM 0 HD12 LEU A 40 9.177 -7.543 -0.419 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.637 -7.835 0.424 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.580 -6.753 3.149 1.00 0.00 H new ATOM 0 HD22 LEU A 40 7.681 -8.275 2.944 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.249 -8.274 3.785 1.00 0.00 H new ATOM 437 N ASN A 41 9.278 -11.123 -1.295 1.00 0.00 N ATOM 438 CA ASN A 41 8.628 -11.308 -2.584 1.00 0.00 C ATOM 439 C ASN A 41 7.238 -10.684 -2.576 1.00 0.00 C ATOM 440 O ASN A 41 6.625 -10.525 -1.520 1.00 0.00 O ATOM 441 CB ASN A 41 8.533 -12.797 -2.923 1.00 0.00 C ATOM 442 CG ASN A 41 8.735 -13.066 -4.401 1.00 0.00 C ATOM 443 OD1 ASN A 41 7.712 -12.782 -5.199 1.00 0.00 O flip ATOM 444 ND2 ASN A 41 9.798 -13.525 -4.821 1.00 0.00 N flip ATOM 0 H ASN A 41 9.150 -11.896 -0.642 1.00 0.00 H new ATOM 0 HA ASN A 41 9.229 -10.811 -3.346 1.00 0.00 H new ATOM 0 HB2 ASN A 41 9.281 -13.346 -2.351 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.557 -13.175 -2.617 1.00 0.00 H new ATOM 0 HD21 ASN A 41 10.558 -13.728 -4.171 1.00 0.00 H new ATOM 0 HD22 ASN A 41 9.919 -13.702 -5.818 1.00 0.00 H new ATOM 451 N GLU A 42 6.743 -10.337 -3.758 1.00 0.00 N ATOM 452 CA GLU A 42 5.420 -9.736 -3.891 1.00 0.00 C ATOM 453 C GLU A 42 4.380 -10.565 -3.148 1.00 0.00 C ATOM 454 O GLU A 42 3.376 -10.042 -2.666 1.00 0.00 O ATOM 455 CB GLU A 42 5.037 -9.638 -5.364 1.00 0.00 C ATOM 456 CG GLU A 42 6.025 -8.838 -6.199 1.00 0.00 C ATOM 457 CD GLU A 42 6.635 -9.654 -7.322 1.00 0.00 C ATOM 458 OE1 GLU A 42 6.883 -10.860 -7.114 1.00 0.00 O ATOM 459 OE2 GLU A 42 6.866 -9.086 -8.410 1.00 0.00 O ATOM 0 H GLU A 42 7.239 -10.462 -4.641 1.00 0.00 H new ATOM 0 HA GLU A 42 5.450 -8.736 -3.457 1.00 0.00 H new ATOM 0 HB2 GLU A 42 4.956 -10.643 -5.777 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.051 -9.180 -5.445 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.519 -7.969 -6.620 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.820 -8.463 -5.554 1.00 0.00 H new ATOM 466 N ALA A 43 4.634 -11.866 -3.055 1.00 0.00 N ATOM 467 CA ALA A 43 3.723 -12.769 -2.361 1.00 0.00 C ATOM 468 C ALA A 43 3.561 -12.322 -0.915 1.00 0.00 C ATOM 469 O ALA A 43 2.473 -12.397 -0.343 1.00 0.00 O ATOM 470 CB ALA A 43 4.239 -14.199 -2.425 1.00 0.00 C ATOM 0 H ALA A 43 5.459 -12.317 -3.450 1.00 0.00 H new ATOM 0 HA ALA A 43 2.750 -12.738 -2.851 1.00 0.00 H new ATOM 0 HB1 ALA A 43 3.547 -14.859 -1.902 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.321 -14.510 -3.466 1.00 0.00 H new ATOM 0 HB3 ALA A 43 5.220 -14.253 -1.952 1.00 0.00 H new ATOM 476 N GLN A 44 4.650 -11.817 -0.347 1.00 0.00 N ATOM 477 CA GLN A 44 4.644 -11.305 1.015 1.00 0.00 C ATOM 478 C GLN A 44 4.046 -9.904 1.021 1.00 0.00 C ATOM 479 O GLN A 44 3.465 -9.458 2.011 1.00 0.00 O ATOM 480 CB GLN A 44 6.067 -11.256 1.563 1.00 0.00 C ATOM 481 CG GLN A 44 6.668 -12.626 1.827 1.00 0.00 C ATOM 482 CD GLN A 44 6.125 -13.267 3.090 1.00 0.00 C ATOM 483 OE1 GLN A 44 5.647 -14.401 3.067 1.00 0.00 O ATOM 484 NE2 GLN A 44 6.196 -12.543 4.200 1.00 0.00 N ATOM 0 H GLN A 44 5.554 -11.752 -0.814 1.00 0.00 H new ATOM 0 HA GLN A 44 4.046 -11.964 1.644 1.00 0.00 H new ATOM 0 HB2 GLN A 44 6.701 -10.721 0.856 1.00 0.00 H new ATOM 0 HB3 GLN A 44 6.070 -10.683 2.490 1.00 0.00 H new ATOM 0 HG2 GLN A 44 6.465 -13.278 0.977 1.00 0.00 H new ATOM 0 HG3 GLN A 44 7.751 -12.534 1.907 1.00 0.00 H new ATOM 0 HE21 GLN A 44 6.600 -11.607 4.173 1.00 0.00 H new ATOM 0 HE22 GLN A 44 5.846 -12.923 5.080 1.00 0.00 H new ATOM 493 N ILE A 45 4.201 -9.225 -0.109 1.00 0.00 N ATOM 494 CA ILE A 45 3.695 -7.873 -0.289 1.00 0.00 C ATOM 495 C ILE A 45 2.166 -7.859 -0.251 1.00 0.00 C ATOM 496 O ILE A 45 1.564 -6.953 0.321 1.00 0.00 O ATOM 497 CB ILE A 45 4.198 -7.283 -1.631 1.00 0.00 C ATOM 498 CG1 ILE A 45 5.718 -7.086 -1.579 1.00 0.00 C ATOM 499 CG2 ILE A 45 3.497 -5.972 -1.972 1.00 0.00 C ATOM 500 CD1 ILE A 45 6.159 -5.965 -0.664 1.00 0.00 C ATOM 0 H ILE A 45 4.682 -9.599 -0.927 1.00 0.00 H new ATOM 0 HA ILE A 45 4.068 -7.257 0.529 1.00 0.00 H new ATOM 0 HB ILE A 45 3.956 -7.993 -2.422 1.00 0.00 H new ATOM 0 HG12 ILE A 45 6.184 -8.015 -1.250 1.00 0.00 H new ATOM 0 HG13 ILE A 45 6.083 -6.885 -2.586 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.878 -5.591 -2.920 1.00 0.00 H new ATOM 0 HG22 ILE A 45 2.424 -6.144 -2.055 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.687 -5.242 -1.185 1.00 0.00 H new ATOM 0 HD11 ILE A 45 7.246 -5.888 -0.681 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.723 -5.025 -1.004 1.00 0.00 H new ATOM 0 HD13 ILE A 45 5.826 -6.173 0.353 1.00 0.00 H new ATOM 512 N LYS A 46 1.541 -8.868 -0.852 1.00 0.00 N ATOM 513 CA LYS A 46 0.085 -8.955 -0.864 1.00 0.00 C ATOM 514 C LYS A 46 -0.447 -8.981 0.563 1.00 0.00 C ATOM 515 O LYS A 46 -1.337 -8.211 0.926 1.00 0.00 O ATOM 516 CB LYS A 46 -0.372 -10.207 -1.617 1.00 0.00 C ATOM 517 CG LYS A 46 -1.758 -10.076 -2.227 1.00 0.00 C ATOM 518 CD LYS A 46 -2.817 -10.720 -1.346 1.00 0.00 C ATOM 519 CE LYS A 46 -3.909 -11.374 -2.178 1.00 0.00 C ATOM 520 NZ LYS A 46 -4.691 -12.364 -1.387 1.00 0.00 N ATOM 0 H LYS A 46 2.016 -9.631 -1.334 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.311 -8.078 -1.376 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.345 -10.427 -2.408 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.363 -11.056 -0.933 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.995 -9.022 -2.371 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.769 -10.543 -3.212 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.352 -11.466 -0.702 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.257 -9.966 -0.693 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.580 -10.607 -2.564 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.462 -11.870 -3.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.425 -12.788 -1.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.056 -13.110 -1.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -5.139 -11.887 -0.579 1.00 0.00 H new ATOM 534 N ILE A 47 0.127 -9.864 1.371 1.00 0.00 N ATOM 535 CA ILE A 47 -0.255 -9.995 2.772 1.00 0.00 C ATOM 536 C ILE A 47 0.181 -8.760 3.550 1.00 0.00 C ATOM 537 O ILE A 47 -0.561 -8.223 4.374 1.00 0.00 O ATOM 538 CB ILE A 47 0.394 -11.251 3.401 1.00 0.00 C ATOM 539 CG1 ILE A 47 -0.557 -12.446 3.303 1.00 0.00 C ATOM 540 CG2 ILE A 47 0.795 -11.003 4.854 1.00 0.00 C ATOM 541 CD1 ILE A 47 0.128 -13.781 3.497 1.00 0.00 C ATOM 0 H ILE A 47 0.864 -10.505 1.077 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.339 -10.095 2.821 1.00 0.00 H new ATOM 0 HB ILE A 47 1.301 -11.476 2.841 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -1.342 -12.338 4.051 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.043 -12.434 2.327 1.00 0.00 H new ATOM 0 HG21 ILE A 47 1.248 -11.905 5.266 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.513 -10.184 4.899 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.089 -10.743 5.436 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.606 -14.582 3.415 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.894 -13.911 2.733 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.590 -13.813 4.484 1.00 0.00 H new ATOM 553 N TRP A 48 1.402 -8.331 3.274 1.00 0.00 N ATOM 554 CA TRP A 48 1.993 -7.172 3.923 1.00 0.00 C ATOM 555 C TRP A 48 1.133 -5.940 3.694 1.00 0.00 C ATOM 556 O TRP A 48 0.782 -5.226 4.634 1.00 0.00 O ATOM 557 CB TRP A 48 3.400 -6.974 3.346 1.00 0.00 C ATOM 558 CG TRP A 48 4.173 -5.801 3.873 1.00 0.00 C ATOM 559 CD1 TRP A 48 5.268 -5.847 4.683 1.00 0.00 C ATOM 560 CD2 TRP A 48 3.946 -4.413 3.592 1.00 0.00 C ATOM 561 NE1 TRP A 48 5.731 -4.578 4.918 1.00 0.00 N ATOM 562 CE2 TRP A 48 4.937 -3.684 4.268 1.00 0.00 C ATOM 563 CE3 TRP A 48 3.006 -3.718 2.841 1.00 0.00 C ATOM 564 CZ2 TRP A 48 5.014 -2.297 4.211 1.00 0.00 C ATOM 565 CZ3 TRP A 48 3.080 -2.342 2.783 1.00 0.00 C ATOM 566 CH2 TRP A 48 4.079 -1.644 3.463 1.00 0.00 C ATOM 0 H TRP A 48 2.013 -8.779 2.591 1.00 0.00 H new ATOM 0 HA TRP A 48 2.054 -7.330 5.000 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.978 -7.878 3.535 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.315 -6.870 2.264 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.707 -6.750 5.081 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.542 -4.341 5.489 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.229 -4.248 2.310 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.786 -1.757 4.739 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 2.352 -1.795 2.201 1.00 0.00 H new ATOM 0 HH2 TRP A 48 4.112 -0.567 3.396 1.00 0.00 H new ATOM 577 N PHE A 49 0.790 -5.704 2.438 1.00 0.00 N ATOM 578 CA PHE A 49 -0.043 -4.564 2.080 1.00 0.00 C ATOM 579 C PHE A 49 -1.460 -4.743 2.576 1.00 0.00 C ATOM 580 O PHE A 49 -2.069 -3.811 3.103 1.00 0.00 O ATOM 581 CB PHE A 49 0.001 -4.310 0.576 1.00 0.00 C ATOM 582 CG PHE A 49 1.148 -3.420 0.225 1.00 0.00 C ATOM 583 CD1 PHE A 49 2.405 -3.952 0.012 1.00 0.00 C ATOM 584 CD2 PHE A 49 0.982 -2.049 0.170 1.00 0.00 C ATOM 585 CE1 PHE A 49 3.484 -3.134 -0.246 1.00 0.00 C ATOM 586 CE2 PHE A 49 2.057 -1.221 -0.100 1.00 0.00 C ATOM 587 CZ PHE A 49 3.312 -1.769 -0.303 1.00 0.00 C ATOM 0 H PHE A 49 1.074 -6.285 1.649 1.00 0.00 H new ATOM 0 HA PHE A 49 0.361 -3.681 2.575 1.00 0.00 H new ATOM 0 HB2 PHE A 49 0.093 -5.257 0.045 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -0.934 -3.852 0.252 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.544 -5.022 0.048 1.00 0.00 H new ATOM 0 HD2 PHE A 49 0.005 -1.621 0.339 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.463 -3.563 -0.403 1.00 0.00 H new ATOM 0 HE2 PHE A 49 1.918 -0.151 -0.152 1.00 0.00 H new ATOM 0 HZ PHE A 49 4.156 -1.126 -0.506 1.00 0.00 H new ATOM 597 N GLN A 50 -1.982 -5.947 2.414 1.00 0.00 N ATOM 598 CA GLN A 50 -3.328 -6.240 2.856 1.00 0.00 C ATOM 599 C GLN A 50 -3.432 -6.090 4.371 1.00 0.00 C ATOM 600 O GLN A 50 -4.484 -5.727 4.897 1.00 0.00 O ATOM 601 CB GLN A 50 -3.740 -7.651 2.433 1.00 0.00 C ATOM 602 CG GLN A 50 -4.227 -7.739 0.996 1.00 0.00 C ATOM 603 CD GLN A 50 -5.611 -8.348 0.885 1.00 0.00 C ATOM 604 OE1 GLN A 50 -6.495 -7.794 0.230 1.00 0.00 O ATOM 605 NE2 GLN A 50 -5.806 -9.495 1.527 1.00 0.00 N ATOM 0 H GLN A 50 -1.494 -6.732 1.982 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.007 -5.528 2.386 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -2.891 -8.322 2.561 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -4.529 -8.004 3.097 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.237 -6.741 0.558 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.524 -8.335 0.414 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -5.045 -9.918 2.058 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.717 -9.952 1.489 1.00 0.00 H new ATOM 614 N ASN A 51 -2.331 -6.370 5.068 1.00 0.00 N ATOM 615 CA ASN A 51 -2.304 -6.261 6.522 1.00 0.00 C ATOM 616 C ASN A 51 -2.298 -4.798 6.954 1.00 0.00 C ATOM 617 O ASN A 51 -2.869 -4.442 7.985 1.00 0.00 O ATOM 618 CB ASN A 51 -1.078 -6.981 7.089 1.00 0.00 C ATOM 619 CG ASN A 51 -1.414 -8.355 7.631 1.00 0.00 C ATOM 620 OD1 ASN A 51 -1.602 -8.532 8.835 1.00 0.00 O ATOM 621 ND2 ASN A 51 -1.492 -9.339 6.742 1.00 0.00 N ATOM 0 H ASN A 51 -1.451 -6.672 4.650 1.00 0.00 H new ATOM 0 HA ASN A 51 -3.204 -6.735 6.915 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -0.323 -7.076 6.309 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -0.641 -6.377 7.884 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -1.715 -10.286 7.048 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -1.329 -9.147 5.754 1.00 0.00 H new ATOM 628 N LYS A 52 -1.649 -3.954 6.157 1.00 0.00 N ATOM 629 CA LYS A 52 -1.570 -2.528 6.456 1.00 0.00 C ATOM 630 C LYS A 52 -2.929 -1.859 6.274 1.00 0.00 C ATOM 631 O LYS A 52 -3.355 -1.061 7.109 1.00 0.00 O ATOM 632 CB LYS A 52 -0.534 -1.853 5.555 1.00 0.00 C ATOM 633 CG LYS A 52 0.848 -2.483 5.639 1.00 0.00 C ATOM 634 CD LYS A 52 1.778 -1.674 6.529 1.00 0.00 C ATOM 635 CE LYS A 52 2.091 -0.315 5.923 1.00 0.00 C ATOM 636 NZ LYS A 52 3.168 0.391 6.670 1.00 0.00 N ATOM 0 H LYS A 52 -1.171 -4.233 5.300 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.265 -2.417 7.496 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.881 -1.894 4.522 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.461 -0.800 5.825 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.763 -3.498 6.028 1.00 0.00 H new ATOM 0 HG3 LYS A 52 1.275 -2.559 4.639 1.00 0.00 H new ATOM 0 HD2 LYS A 52 1.319 -1.539 7.508 1.00 0.00 H new ATOM 0 HD3 LYS A 52 2.705 -2.226 6.684 1.00 0.00 H new ATOM 0 HE2 LYS A 52 2.393 -0.442 4.883 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.189 0.298 5.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 3.352 1.313 6.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.870 0.535 7.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 4.036 -0.181 6.651 1.00 0.00 H new