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 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 SER OG : rot 3:sc= 0.993 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.096 X(o=-0.096,f=0) USER MOD Single : A 44 GLN : amide:sc= -0.445 X(o=-0.45,f=-0.23) 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= -0.156 X(o=-0.16,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 230 N ARG A 29 4.374 1.618 -7.269 1.00 0.00 N ATOM 231 CA ARG A 29 5.589 2.420 -7.143 1.00 0.00 C ATOM 232 C ARG A 29 6.432 1.980 -5.949 1.00 0.00 C ATOM 233 O ARG A 29 7.642 1.785 -6.067 1.00 0.00 O ATOM 234 CB ARG A 29 5.231 3.901 -7.006 1.00 0.00 C ATOM 235 CG ARG A 29 4.532 4.475 -8.228 1.00 0.00 C ATOM 236 CD ARG A 29 5.441 5.420 -8.999 1.00 0.00 C ATOM 237 NE ARG A 29 6.263 4.712 -9.979 1.00 0.00 N ATOM 238 CZ ARG A 29 6.869 5.305 -11.005 1.00 0.00 C ATOM 239 NH1 ARG A 29 6.749 6.614 -11.189 1.00 0.00 N ATOM 240 NH2 ARG A 29 7.597 4.588 -11.849 1.00 0.00 N ATOM 0 HA ARG A 29 6.179 2.269 -8.047 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.588 4.032 -6.136 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.141 4.470 -6.818 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.213 3.663 -8.881 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.632 5.007 -7.917 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.836 6.170 -9.508 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.087 5.952 -8.301 1.00 0.00 H new ATOM 0 HE ARG A 29 6.379 3.704 -9.870 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.190 7.171 -10.542 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.216 7.063 -11.977 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.693 3.582 -11.712 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.061 5.042 -12.635 1.00 0.00 H new ATOM 254 N ARG A 30 5.787 1.838 -4.798 1.00 0.00 N ATOM 255 CA ARG A 30 6.474 1.437 -3.575 1.00 0.00 C ATOM 256 C ARG A 30 6.707 -0.071 -3.522 1.00 0.00 C ATOM 257 O ARG A 30 7.602 -0.542 -2.821 1.00 0.00 O ATOM 258 CB ARG A 30 5.673 1.882 -2.350 1.00 0.00 C ATOM 259 CG ARG A 30 5.789 3.369 -2.058 1.00 0.00 C ATOM 260 CD ARG A 30 5.818 3.644 -0.564 1.00 0.00 C ATOM 261 NE ARG A 30 5.714 5.071 -0.268 1.00 0.00 N ATOM 262 CZ ARG A 30 6.069 5.615 0.894 1.00 0.00 C ATOM 263 NH1 ARG A 30 6.547 4.856 1.872 1.00 0.00 N ATOM 264 NH2 ARG A 30 5.943 6.922 1.079 1.00 0.00 N ATOM 0 H ARG A 30 4.786 1.995 -4.685 1.00 0.00 H new ATOM 0 HA ARG A 30 7.448 1.925 -3.572 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.623 1.630 -2.501 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.013 1.321 -1.480 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.696 3.761 -2.519 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.948 3.896 -2.509 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.997 3.113 -0.082 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.743 3.253 -0.141 1.00 0.00 H new ATOM 0 HE ARG A 30 5.348 5.687 -0.994 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.644 3.850 1.736 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.817 5.279 2.760 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.574 7.510 0.331 1.00 0.00 H new ATOM 0 HH22 ARG A 30 6.215 7.340 1.969 1.00 0.00 H new ATOM 278 N ARG A 31 5.895 -0.828 -4.253 1.00 0.00 N ATOM 279 CA ARG A 31 6.019 -2.282 -4.269 1.00 0.00 C ATOM 280 C ARG A 31 7.410 -2.709 -4.724 1.00 0.00 C ATOM 281 O ARG A 31 7.968 -3.683 -4.218 1.00 0.00 O ATOM 282 CB ARG A 31 4.964 -2.902 -5.188 1.00 0.00 C ATOM 283 CG ARG A 31 4.427 -4.230 -4.685 1.00 0.00 C ATOM 284 CD ARG A 31 5.322 -5.387 -5.100 1.00 0.00 C ATOM 285 NE ARG A 31 5.582 -5.389 -6.537 1.00 0.00 N ATOM 286 CZ ARG A 31 4.716 -5.830 -7.446 1.00 0.00 C ATOM 287 NH1 ARG A 31 3.534 -6.304 -7.072 1.00 0.00 N ATOM 288 NH2 ARG A 31 5.032 -5.798 -8.734 1.00 0.00 N ATOM 0 H ARG A 31 5.146 -0.461 -4.840 1.00 0.00 H new ATOM 0 HA ARG A 31 5.861 -2.639 -3.251 1.00 0.00 H new ATOM 0 HB2 ARG A 31 4.135 -2.203 -5.300 1.00 0.00 H new ATOM 0 HB3 ARG A 31 5.396 -3.046 -6.179 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.346 -4.203 -3.598 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.422 -4.388 -5.075 1.00 0.00 H new ATOM 0 HD2 ARG A 31 6.267 -5.326 -4.561 1.00 0.00 H new ATOM 0 HD3 ARG A 31 4.853 -6.329 -4.815 1.00 0.00 H new ATOM 0 HE ARG A 31 6.480 -5.031 -6.863 1.00 0.00 H new ATOM 0 HH11 ARG A 31 3.285 -6.332 -6.083 1.00 0.00 H new ATOM 0 HH12 ARG A 31 2.874 -6.641 -7.773 1.00 0.00 H new ATOM 0 HH21 ARG A 31 5.939 -5.435 -9.028 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.368 -6.136 -9.431 1.00 0.00 H new ATOM 302 N GLN A 32 7.961 -1.977 -5.683 1.00 0.00 N ATOM 303 CA GLN A 32 9.287 -2.282 -6.210 1.00 0.00 C ATOM 304 C GLN A 32 10.370 -1.983 -5.178 1.00 0.00 C ATOM 305 O GLN A 32 11.308 -2.761 -5.006 1.00 0.00 O ATOM 306 CB GLN A 32 9.549 -1.479 -7.486 1.00 0.00 C ATOM 307 CG GLN A 32 10.840 -1.863 -8.192 1.00 0.00 C ATOM 308 CD GLN A 32 11.834 -0.720 -8.255 1.00 0.00 C ATOM 309 OE1 GLN A 32 12.621 -0.514 -7.331 1.00 0.00 O ATOM 310 NE2 GLN A 32 11.802 0.031 -9.349 1.00 0.00 N ATOM 0 H GLN A 32 7.512 -1.168 -6.112 1.00 0.00 H new ATOM 0 HA GLN A 32 9.319 -3.346 -6.443 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.714 -1.620 -8.172 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.582 -0.418 -7.238 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.295 -2.707 -7.674 1.00 0.00 H new ATOM 0 HG3 GLN A 32 10.611 -2.196 -9.204 1.00 0.00 H new ATOM 0 HE21 GLN A 32 11.133 -0.176 -10.090 1.00 0.00 H new ATOM 0 HE22 GLN A 32 12.447 0.815 -9.448 1.00 0.00 H new ATOM 319 N GLN A 33 10.235 -0.851 -4.496 1.00 0.00 N ATOM 320 CA GLN A 33 11.206 -0.449 -3.483 1.00 0.00 C ATOM 321 C GLN A 33 11.036 -1.260 -2.201 1.00 0.00 C ATOM 322 O GLN A 33 12.016 -1.631 -1.558 1.00 0.00 O ATOM 323 CB GLN A 33 11.065 1.043 -3.177 1.00 0.00 C ATOM 324 CG GLN A 33 11.194 1.931 -4.404 1.00 0.00 C ATOM 325 CD GLN A 33 12.195 3.053 -4.211 1.00 0.00 C ATOM 326 OE1 GLN A 33 13.396 2.871 -4.409 1.00 0.00 O ATOM 327 NE2 GLN A 33 11.704 4.224 -3.821 1.00 0.00 N ATOM 0 H GLN A 33 9.464 -0.196 -4.625 1.00 0.00 H new ATOM 0 HA GLN A 33 12.203 -0.643 -3.880 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.095 1.220 -2.711 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.825 1.330 -2.450 1.00 0.00 H new ATOM 0 HG2 GLN A 33 11.495 1.323 -5.257 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.219 2.356 -4.644 1.00 0.00 H new ATOM 0 HE21 GLN A 33 10.701 4.331 -3.668 1.00 0.00 H new ATOM 0 HE22 GLN A 33 12.330 5.016 -3.674 1.00 0.00 H new ATOM 336 N LEU A 34 9.788 -1.532 -1.835 1.00 0.00 N ATOM 337 CA LEU A 34 9.498 -2.295 -0.628 1.00 0.00 C ATOM 338 C LEU A 34 10.036 -3.715 -0.740 1.00 0.00 C ATOM 339 O LEU A 34 10.564 -4.268 0.224 1.00 0.00 O ATOM 340 CB LEU A 34 7.993 -2.320 -0.362 1.00 0.00 C ATOM 341 CG LEU A 34 7.496 -1.257 0.620 1.00 0.00 C ATOM 342 CD1 LEU A 34 6.051 -0.892 0.329 1.00 0.00 C ATOM 343 CD2 LEU A 34 7.646 -1.744 2.053 1.00 0.00 C ATOM 0 H LEU A 34 8.963 -1.236 -2.356 1.00 0.00 H new ATOM 0 HA LEU A 34 9.995 -1.806 0.209 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.469 -2.192 -1.309 1.00 0.00 H new ATOM 0 HB3 LEU A 34 7.723 -3.304 0.022 1.00 0.00 H new ATOM 0 HG LEU A 34 8.106 -0.362 0.494 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.717 -0.135 1.038 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.972 -0.499 -0.685 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.425 -1.779 0.424 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.288 -0.975 2.738 1.00 0.00 H new ATOM 0 HD22 LEU A 34 7.062 -2.654 2.191 1.00 0.00 H new ATOM 0 HD23 LEU A 34 8.696 -1.952 2.259 1.00 0.00 H new ATOM 355 N SER A 35 9.903 -4.300 -1.924 1.00 0.00 N ATOM 356 CA SER A 35 10.381 -5.655 -2.160 1.00 0.00 C ATOM 357 C SER A 35 11.903 -5.720 -2.059 1.00 0.00 C ATOM 358 O SER A 35 12.452 -6.553 -1.338 1.00 0.00 O ATOM 359 CB SER A 35 9.928 -6.145 -3.537 1.00 0.00 C ATOM 360 OG SER A 35 9.886 -7.561 -3.586 1.00 0.00 O ATOM 0 H SER A 35 9.469 -3.858 -2.734 1.00 0.00 H new ATOM 0 HA SER A 35 9.956 -6.303 -1.394 1.00 0.00 H new ATOM 0 HB2 SER A 35 8.942 -5.741 -3.764 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.609 -5.772 -4.302 1.00 0.00 H new ATOM 0 HG SER A 35 10.107 -7.926 -2.704 1.00 0.00 H new ATOM 366 N SER A 36 12.577 -4.839 -2.792 1.00 0.00 N ATOM 367 CA SER A 36 14.037 -4.796 -2.793 1.00 0.00 C ATOM 368 C SER A 36 14.587 -4.327 -1.446 1.00 0.00 C ATOM 369 O SER A 36 15.593 -4.846 -0.963 1.00 0.00 O ATOM 370 CB SER A 36 14.538 -3.874 -3.907 1.00 0.00 C ATOM 371 OG SER A 36 15.711 -4.392 -4.508 1.00 0.00 O ATOM 0 H SER A 36 12.135 -4.144 -3.394 1.00 0.00 H new ATOM 0 HA SER A 36 14.397 -5.809 -2.970 1.00 0.00 H new ATOM 0 HB2 SER A 36 13.761 -3.755 -4.662 1.00 0.00 H new ATOM 0 HB3 SER A 36 14.741 -2.884 -3.500 1.00 0.00 H new ATOM 0 HG SER A 36 16.010 -3.786 -5.218 1.00 0.00 H new ATOM 377 N GLU A 37 13.931 -3.335 -0.852 1.00 0.00 N ATOM 378 CA GLU A 37 14.368 -2.790 0.430 1.00 0.00 C ATOM 379 C GLU A 37 14.233 -3.819 1.548 1.00 0.00 C ATOM 380 O GLU A 37 15.151 -4.003 2.349 1.00 0.00 O ATOM 381 CB GLU A 37 13.564 -1.536 0.778 1.00 0.00 C ATOM 382 CG GLU A 37 14.167 -0.724 1.913 1.00 0.00 C ATOM 383 CD GLU A 37 13.293 -0.708 3.152 1.00 0.00 C ATOM 384 OE1 GLU A 37 12.427 0.186 3.257 1.00 0.00 O ATOM 385 OE2 GLU A 37 13.474 -1.590 4.018 1.00 0.00 O ATOM 0 H GLU A 37 13.096 -2.892 -1.237 1.00 0.00 H new ATOM 0 HA GLU A 37 15.422 -2.527 0.335 1.00 0.00 H new ATOM 0 HB2 GLU A 37 13.487 -0.906 -0.108 1.00 0.00 H new ATOM 0 HB3 GLU A 37 12.550 -1.828 1.050 1.00 0.00 H new ATOM 0 HG2 GLU A 37 15.144 -1.134 2.168 1.00 0.00 H new ATOM 0 HG3 GLU A 37 14.330 0.300 1.575 1.00 0.00 H new ATOM 392 N LEU A 38 13.085 -4.484 1.604 1.00 0.00 N ATOM 393 CA LEU A 38 12.837 -5.489 2.633 1.00 0.00 C ATOM 394 C LEU A 38 13.396 -6.849 2.226 1.00 0.00 C ATOM 395 O LEU A 38 13.630 -7.712 3.072 1.00 0.00 O ATOM 396 CB LEU A 38 11.337 -5.605 2.913 1.00 0.00 C ATOM 397 CG LEU A 38 10.750 -4.485 3.774 1.00 0.00 C ATOM 398 CD1 LEU A 38 9.355 -4.117 3.294 1.00 0.00 C ATOM 399 CD2 LEU A 38 10.720 -4.900 5.238 1.00 0.00 C ATOM 0 H LEU A 38 12.313 -4.347 0.952 1.00 0.00 H new ATOM 0 HA LEU A 38 13.348 -5.168 3.541 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.806 -5.627 1.961 1.00 0.00 H new ATOM 0 HB3 LEU A 38 11.148 -6.559 3.406 1.00 0.00 H new ATOM 0 HG LEU A 38 11.388 -3.606 3.678 1.00 0.00 H new ATOM 0 HD11 LEU A 38 8.954 -3.319 3.919 1.00 0.00 H new ATOM 0 HD12 LEU A 38 9.404 -3.778 2.259 1.00 0.00 H new ATOM 0 HD13 LEU A 38 8.706 -4.990 3.360 1.00 0.00 H new ATOM 0 HD21 LEU A 38 10.300 -4.092 5.837 1.00 0.00 H new ATOM 0 HD22 LEU A 38 10.105 -5.793 5.351 1.00 0.00 H new ATOM 0 HD23 LEU A 38 11.734 -5.113 5.577 1.00 0.00 H new ATOM 411 N GLY A 39 13.611 -7.038 0.927 1.00 0.00 N ATOM 412 CA GLY A 39 14.141 -8.298 0.440 1.00 0.00 C ATOM 413 C GLY A 39 13.132 -9.425 0.536 1.00 0.00 C ATOM 414 O GLY A 39 13.505 -10.592 0.663 1.00 0.00 O ATOM 0 H GLY A 39 13.428 -6.342 0.204 1.00 0.00 H new ATOM 0 HA2 GLY A 39 14.453 -8.181 -0.598 1.00 0.00 H new ATOM 0 HA3 GLY A 39 15.030 -8.561 1.013 1.00 0.00 H new ATOM 418 N LEU A 40 11.851 -9.078 0.471 1.00 0.00 N ATOM 419 CA LEU A 40 10.786 -10.071 0.546 1.00 0.00 C ATOM 420 C LEU A 40 10.154 -10.290 -0.821 1.00 0.00 C ATOM 421 O LEU A 40 10.323 -9.482 -1.733 1.00 0.00 O ATOM 422 CB LEU A 40 9.709 -9.645 1.550 1.00 0.00 C ATOM 423 CG LEU A 40 9.513 -8.136 1.705 1.00 0.00 C ATOM 424 CD1 LEU A 40 8.880 -7.553 0.453 1.00 0.00 C ATOM 425 CD2 LEU A 40 8.659 -7.836 2.928 1.00 0.00 C ATOM 0 H LEU A 40 11.525 -8.117 0.367 1.00 0.00 H new ATOM 0 HA LEU A 40 11.231 -11.007 0.884 1.00 0.00 H new ATOM 0 HB2 LEU A 40 8.760 -10.088 1.248 1.00 0.00 H new ATOM 0 HB3 LEU A 40 9.960 -10.063 2.525 1.00 0.00 H new ATOM 0 HG LEU A 40 10.489 -7.670 1.845 1.00 0.00 H new ATOM 0 HD11 LEU A 40 8.747 -6.479 0.579 1.00 0.00 H new ATOM 0 HD12 LEU A 40 9.528 -7.741 -0.403 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.910 -8.021 0.284 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.528 -6.758 3.025 1.00 0.00 H new ATOM 0 HD22 LEU A 40 7.684 -8.311 2.817 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.152 -8.223 3.820 1.00 0.00 H new ATOM 437 N ASN A 41 9.422 -11.389 -0.954 1.00 0.00 N ATOM 438 CA ASN A 41 8.759 -11.716 -2.208 1.00 0.00 C ATOM 439 C ASN A 41 7.391 -11.046 -2.282 1.00 0.00 C ATOM 440 O ASN A 41 6.751 -10.804 -1.258 1.00 0.00 O ATOM 441 CB ASN A 41 8.611 -13.232 -2.352 1.00 0.00 C ATOM 442 CG ASN A 41 9.045 -13.728 -3.718 1.00 0.00 C ATOM 443 OD1 ASN A 41 10.091 -14.361 -3.857 1.00 0.00 O ATOM 444 ND2 ASN A 41 8.240 -13.441 -4.734 1.00 0.00 N ATOM 0 H ASN A 41 9.273 -12.069 -0.208 1.00 0.00 H new ATOM 0 HA ASN A 41 9.373 -11.343 -3.028 1.00 0.00 H new ATOM 0 HB2 ASN A 41 9.205 -13.727 -1.583 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.571 -13.511 -2.181 1.00 0.00 H new ATOM 0 HD21 ASN A 41 8.479 -13.748 -5.677 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.382 -12.913 -4.572 1.00 0.00 H new ATOM 451 N GLU A 42 6.946 -10.755 -3.499 1.00 0.00 N ATOM 452 CA GLU A 42 5.651 -10.119 -3.713 1.00 0.00 C ATOM 453 C GLU A 42 4.549 -10.898 -3.005 1.00 0.00 C ATOM 454 O GLU A 42 3.539 -10.333 -2.587 1.00 0.00 O ATOM 455 CB GLU A 42 5.345 -10.047 -5.205 1.00 0.00 C ATOM 456 CG GLU A 42 4.173 -9.141 -5.546 1.00 0.00 C ATOM 457 CD GLU A 42 3.100 -9.851 -6.349 1.00 0.00 C ATOM 458 OE1 GLU A 42 3.454 -10.570 -7.307 1.00 0.00 O ATOM 459 OE2 GLU A 42 1.907 -9.689 -6.019 1.00 0.00 O ATOM 0 H GLU A 42 7.465 -10.950 -4.355 1.00 0.00 H new ATOM 0 HA GLU A 42 5.691 -9.110 -3.301 1.00 0.00 H new ATOM 0 HB2 GLU A 42 6.231 -9.693 -5.732 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.135 -11.051 -5.573 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.737 -8.756 -4.625 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.535 -8.282 -6.111 1.00 0.00 H new ATOM 466 N ALA A 43 4.755 -12.204 -2.867 1.00 0.00 N ATOM 467 CA ALA A 43 3.779 -13.058 -2.200 1.00 0.00 C ATOM 468 C ALA A 43 3.557 -12.566 -0.776 1.00 0.00 C ATOM 469 O ALA A 43 2.442 -12.604 -0.255 1.00 0.00 O ATOM 470 CB ALA A 43 4.247 -14.505 -2.198 1.00 0.00 C ATOM 0 H ALA A 43 5.584 -12.692 -3.206 1.00 0.00 H new ATOM 0 HA ALA A 43 2.836 -13.009 -2.744 1.00 0.00 H new ATOM 0 HB1 ALA A 43 3.506 -15.127 -1.696 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.373 -14.848 -3.225 1.00 0.00 H new ATOM 0 HB3 ALA A 43 5.199 -14.579 -1.672 1.00 0.00 H new ATOM 476 N GLN A 44 4.627 -12.062 -0.174 1.00 0.00 N ATOM 477 CA GLN A 44 4.568 -11.508 1.171 1.00 0.00 C ATOM 478 C GLN A 44 4.007 -10.095 1.106 1.00 0.00 C ATOM 479 O GLN A 44 3.395 -9.601 2.054 1.00 0.00 O ATOM 480 CB GLN A 44 5.964 -11.471 1.785 1.00 0.00 C ATOM 481 CG GLN A 44 6.424 -12.807 2.345 1.00 0.00 C ATOM 482 CD GLN A 44 5.540 -13.300 3.473 1.00 0.00 C ATOM 483 OE1 GLN A 44 5.102 -14.451 3.477 1.00 0.00 O ATOM 484 NE2 GLN A 44 5.270 -12.429 4.439 1.00 0.00 N ATOM 0 H GLN A 44 5.553 -12.026 -0.601 1.00 0.00 H new ATOM 0 HA GLN A 44 3.925 -12.135 1.789 1.00 0.00 H new ATOM 0 HB2 GLN A 44 6.675 -11.141 1.028 1.00 0.00 H new ATOM 0 HB3 GLN A 44 5.980 -10.728 2.583 1.00 0.00 H new ATOM 0 HG2 GLN A 44 6.434 -13.548 1.546 1.00 0.00 H new ATOM 0 HG3 GLN A 44 7.448 -12.713 2.705 1.00 0.00 H new ATOM 0 HE21 GLN A 44 5.654 -11.485 4.396 1.00 0.00 H new ATOM 0 HE22 GLN A 44 4.679 -12.704 5.223 1.00 0.00 H new ATOM 493 N ILE A 45 4.232 -9.458 -0.037 1.00 0.00 N ATOM 494 CA ILE A 45 3.774 -8.100 -0.282 1.00 0.00 C ATOM 495 C ILE A 45 2.247 -8.037 -0.311 1.00 0.00 C ATOM 496 O ILE A 45 1.649 -7.096 0.207 1.00 0.00 O ATOM 497 CB ILE A 45 4.353 -7.566 -1.615 1.00 0.00 C ATOM 498 CG1 ILE A 45 5.866 -7.366 -1.486 1.00 0.00 C ATOM 499 CG2 ILE A 45 3.681 -6.265 -2.035 1.00 0.00 C ATOM 500 CD1 ILE A 45 6.248 -6.223 -0.574 1.00 0.00 C ATOM 0 H ILE A 45 4.738 -9.871 -0.820 1.00 0.00 H new ATOM 0 HA ILE A 45 4.130 -7.471 0.534 1.00 0.00 H new ATOM 0 HB ILE A 45 4.153 -8.306 -2.390 1.00 0.00 H new ATOM 0 HG12 ILE A 45 6.315 -8.285 -1.111 1.00 0.00 H new ATOM 0 HG13 ILE A 45 6.286 -7.187 -2.476 1.00 0.00 H new ATOM 0 HG21 ILE A 45 4.112 -5.919 -2.974 1.00 0.00 H new ATOM 0 HG22 ILE A 45 2.612 -6.434 -2.167 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.837 -5.510 -1.265 1.00 0.00 H new ATOM 0 HD11 ILE A 45 7.334 -6.140 -0.530 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.828 -5.294 -0.960 1.00 0.00 H new ATOM 0 HD13 ILE A 45 5.858 -6.410 0.426 1.00 0.00 H new ATOM 512 N LYS A 46 1.615 -9.046 -0.908 1.00 0.00 N ATOM 513 CA LYS A 46 0.158 -9.090 -0.981 1.00 0.00 C ATOM 514 C LYS A 46 -0.434 -9.024 0.422 1.00 0.00 C ATOM 515 O LYS A 46 -1.322 -8.220 0.703 1.00 0.00 O ATOM 516 CB LYS A 46 -0.305 -10.365 -1.689 1.00 0.00 C ATOM 517 CG LYS A 46 -1.545 -10.168 -2.547 1.00 0.00 C ATOM 518 CD LYS A 46 -2.640 -11.160 -2.188 1.00 0.00 C ATOM 519 CE LYS A 46 -3.568 -11.415 -3.364 1.00 0.00 C ATOM 520 NZ LYS A 46 -4.070 -12.817 -3.383 1.00 0.00 N ATOM 0 H LYS A 46 2.086 -9.838 -1.345 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.189 -8.231 -1.555 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.505 -10.737 -2.316 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.508 -11.132 -0.942 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.918 -9.152 -2.419 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.282 -10.281 -3.599 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.190 -12.100 -1.868 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.216 -10.778 -1.345 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.413 -10.728 -3.315 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.040 -11.206 -4.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.699 -12.949 -4.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.266 -13.473 -3.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -4.596 -13.009 -2.507 1.00 0.00 H new ATOM 534 N ILE A 47 0.093 -9.867 1.300 1.00 0.00 N ATOM 535 CA ILE A 47 -0.344 -9.908 2.691 1.00 0.00 C ATOM 536 C ILE A 47 0.087 -8.636 3.405 1.00 0.00 C ATOM 537 O ILE A 47 -0.656 -8.056 4.196 1.00 0.00 O ATOM 538 CB ILE A 47 0.268 -11.128 3.419 1.00 0.00 C ATOM 539 CG1 ILE A 47 -0.695 -12.316 3.367 1.00 0.00 C ATOM 540 CG2 ILE A 47 0.629 -10.791 4.864 1.00 0.00 C ATOM 541 CD1 ILE A 47 -0.377 -13.305 2.267 1.00 0.00 C ATOM 0 H ILE A 47 0.828 -10.536 1.072 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.431 -9.992 2.706 1.00 0.00 H new ATOM 0 HB ILE A 47 1.189 -11.400 2.903 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.673 -12.833 4.326 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.710 -11.944 3.228 1.00 0.00 H new ATOM 0 HG21 ILE A 47 1.056 -11.670 5.347 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.357 -9.980 4.877 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.268 -10.483 5.401 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.100 -14.120 2.290 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -0.427 -12.803 1.301 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.626 -13.705 2.416 1.00 0.00 H new ATOM 553 N TRP A 48 1.310 -8.228 3.109 1.00 0.00 N ATOM 554 CA TRP A 48 1.909 -7.040 3.693 1.00 0.00 C ATOM 555 C TRP A 48 1.046 -5.820 3.426 1.00 0.00 C ATOM 556 O TRP A 48 0.715 -5.063 4.338 1.00 0.00 O ATOM 557 CB TRP A 48 3.300 -6.870 3.074 1.00 0.00 C ATOM 558 CG TRP A 48 4.094 -5.689 3.545 1.00 0.00 C ATOM 559 CD1 TRP A 48 5.201 -5.720 4.338 1.00 0.00 C ATOM 560 CD2 TRP A 48 3.879 -4.310 3.217 1.00 0.00 C ATOM 561 NE1 TRP A 48 5.684 -4.450 4.519 1.00 0.00 N ATOM 562 CE2 TRP A 48 4.891 -3.569 3.850 1.00 0.00 C ATOM 563 CE3 TRP A 48 2.935 -3.629 2.455 1.00 0.00 C ATOM 564 CZ2 TRP A 48 4.984 -2.187 3.742 1.00 0.00 C ATOM 565 CZ3 TRP A 48 3.026 -2.256 2.347 1.00 0.00 C ATOM 566 CH2 TRP A 48 4.045 -1.549 2.987 1.00 0.00 C ATOM 0 H TRP A 48 1.919 -8.716 2.452 1.00 0.00 H new ATOM 0 HA TRP A 48 1.989 -7.147 4.775 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.877 -7.773 3.275 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.187 -6.798 1.992 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.634 -6.614 4.762 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.508 -4.204 5.068 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.143 -4.167 1.955 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.771 -1.638 4.238 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 2.297 -1.720 1.758 1.00 0.00 H new ATOM 0 HH2 TRP A 48 4.091 -0.475 2.882 1.00 0.00 H new ATOM 577 N PHE A 49 0.679 -5.642 2.168 1.00 0.00 N ATOM 578 CA PHE A 49 -0.156 -4.517 1.774 1.00 0.00 C ATOM 579 C PHE A 49 -1.567 -4.665 2.305 1.00 0.00 C ATOM 580 O PHE A 49 -2.163 -3.705 2.793 1.00 0.00 O ATOM 581 CB PHE A 49 -0.135 -4.329 0.261 1.00 0.00 C ATOM 582 CG PHE A 49 1.014 -3.464 -0.145 1.00 0.00 C ATOM 583 CD1 PHE A 49 2.256 -4.018 -0.388 1.00 0.00 C ATOM 584 CD2 PHE A 49 0.866 -2.092 -0.217 1.00 0.00 C ATOM 585 CE1 PHE A 49 3.338 -3.219 -0.694 1.00 0.00 C ATOM 586 CE2 PHE A 49 1.942 -1.284 -0.538 1.00 0.00 C ATOM 587 CZ PHE A 49 3.183 -1.853 -0.771 1.00 0.00 C ATOM 0 H PHE A 49 0.945 -6.261 1.402 1.00 0.00 H new ATOM 0 HA PHE A 49 0.259 -3.614 2.222 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -0.059 -5.299 -0.230 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -1.071 -3.878 -0.068 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.381 -5.090 -0.338 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -0.098 -1.647 -0.021 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.306 -3.664 -0.873 1.00 0.00 H new ATOM 0 HE2 PHE A 49 1.815 -0.214 -0.607 1.00 0.00 H new ATOM 0 HZ PHE A 49 4.028 -1.226 -1.013 1.00 0.00 H new ATOM 597 N GLN A 50 -2.099 -5.871 2.209 1.00 0.00 N ATOM 598 CA GLN A 50 -3.441 -6.134 2.685 1.00 0.00 C ATOM 599 C GLN A 50 -3.510 -5.979 4.202 1.00 0.00 C ATOM 600 O GLN A 50 -4.545 -5.599 4.749 1.00 0.00 O ATOM 601 CB GLN A 50 -3.893 -7.537 2.276 1.00 0.00 C ATOM 602 CG GLN A 50 -4.274 -7.651 0.809 1.00 0.00 C ATOM 603 CD GLN A 50 -5.635 -8.288 0.606 1.00 0.00 C ATOM 604 OE1 GLN A 50 -6.601 -7.614 0.248 1.00 0.00 O ATOM 605 NE2 GLN A 50 -5.718 -9.593 0.835 1.00 0.00 N ATOM 0 H GLN A 50 -1.623 -6.679 1.807 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.113 -5.407 2.229 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.092 -8.244 2.491 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -4.747 -7.827 2.888 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.271 -6.658 0.359 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.520 -8.240 0.287 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -4.891 -10.113 1.130 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.608 -10.076 0.715 1.00 0.00 H new ATOM 614 N ASN A 51 -2.400 -6.276 4.881 1.00 0.00 N ATOM 615 CA ASN A 51 -2.345 -6.167 6.334 1.00 0.00 C ATOM 616 C ASN A 51 -2.405 -4.707 6.774 1.00 0.00 C ATOM 617 O ASN A 51 -3.072 -4.370 7.753 1.00 0.00 O ATOM 618 CB ASN A 51 -1.070 -6.822 6.869 1.00 0.00 C ATOM 619 CG ASN A 51 -1.319 -8.217 7.409 1.00 0.00 C ATOM 620 OD1 ASN A 51 -0.858 -8.566 8.496 1.00 0.00 O ATOM 621 ND2 ASN A 51 -2.053 -9.023 6.651 1.00 0.00 N ATOM 0 H ASN A 51 -1.533 -6.592 4.447 1.00 0.00 H new ATOM 0 HA ASN A 51 -3.211 -6.687 6.744 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -0.328 -6.871 6.072 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -0.649 -6.200 7.659 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -2.255 -9.973 6.963 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -2.415 -8.692 5.757 1.00 0.00 H new ATOM 628 N LYS A 52 -1.703 -3.845 6.046 1.00 0.00 N ATOM 629 CA LYS A 52 -1.675 -2.421 6.363 1.00 0.00 C ATOM 630 C LYS A 52 -3.051 -1.789 6.172 1.00 0.00 C ATOM 631 O LYS A 52 -3.399 -0.822 6.848 1.00 0.00 O ATOM 632 CB LYS A 52 -0.645 -1.704 5.488 1.00 0.00 C ATOM 633 CG LYS A 52 0.719 -1.565 6.145 1.00 0.00 C ATOM 634 CD LYS A 52 1.785 -1.171 5.135 1.00 0.00 C ATOM 635 CE LYS A 52 2.893 -0.357 5.784 1.00 0.00 C ATOM 636 NZ LYS A 52 2.680 1.107 5.612 1.00 0.00 N ATOM 0 H LYS A 52 -1.146 -4.107 5.233 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.392 -2.314 7.410 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.534 -2.249 4.551 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.021 -0.712 5.237 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.669 -0.815 6.935 1.00 0.00 H new ATOM 0 HG3 LYS A 52 0.994 -2.508 6.618 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.208 -2.068 4.682 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.330 -0.592 4.331 1.00 0.00 H new ATOM 0 HE2 LYS A 52 2.943 -0.594 6.847 1.00 0.00 H new ATOM 0 HE3 LYS A 52 3.852 -0.638 5.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 3.457 1.627 6.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.658 1.338 4.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.777 1.380 6.049 1.00 0.00 H new