USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=4 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= -0.0486 X(o=-0.049,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.0985 K(o=-0.099,f=-1.3!) USER MOD Single : A 35 SER OG : rot -65:sc= 0.691 USER MOD Single : A 36 SER OG : rot 84:sc= 1.13 USER MOD Single : A 41 ASN :FLIP amide:sc= 0 F(o=-0.61,f=0) USER MOD Single : A 44 GLN : amide:sc= -0.388 X(o=-0.39,f=-0.14) 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=-0.00275 X(o=-0.0027,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 147:sc= 0.92 (180deg=0.306) USER MOD ----------------------------------------------------------------- ATOM 230 N ARG A 29 4.687 1.266 -7.560 1.00 0.00 N ATOM 231 CA ARG A 29 5.780 2.176 -7.233 1.00 0.00 C ATOM 232 C ARG A 29 6.473 1.774 -5.933 1.00 0.00 C ATOM 233 O ARG A 29 7.700 1.691 -5.872 1.00 0.00 O ATOM 234 CB ARG A 29 5.257 3.611 -7.122 1.00 0.00 C ATOM 235 CG ARG A 29 5.554 4.460 -8.347 1.00 0.00 C ATOM 236 CD ARG A 29 5.870 5.897 -7.967 1.00 0.00 C ATOM 237 NE ARG A 29 7.065 5.993 -7.132 1.00 0.00 N ATOM 238 CZ ARG A 29 8.307 5.935 -7.608 1.00 0.00 C ATOM 239 NH1 ARG A 29 8.521 5.786 -8.908 1.00 0.00 N ATOM 240 NH2 ARG A 29 9.338 6.029 -6.779 1.00 0.00 N ATOM 0 HA ARG A 29 6.513 2.118 -8.038 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.179 3.585 -6.960 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.700 4.084 -6.246 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.397 4.033 -8.891 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.697 4.441 -9.020 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.012 6.488 -8.872 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.021 6.326 -7.435 1.00 0.00 H new ATOM 0 HE ARG A 29 6.941 6.111 -6.127 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.732 5.715 -9.550 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.475 5.742 -9.266 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.179 6.146 -5.778 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.290 5.985 -7.142 1.00 0.00 H new ATOM 254 N ARG A 30 5.682 1.529 -4.896 1.00 0.00 N ATOM 255 CA ARG A 30 6.219 1.142 -3.596 1.00 0.00 C ATOM 256 C ARG A 30 6.575 -0.342 -3.557 1.00 0.00 C ATOM 257 O ARG A 30 7.416 -0.764 -2.766 1.00 0.00 O ATOM 258 CB ARG A 30 5.213 1.468 -2.489 1.00 0.00 C ATOM 259 CG ARG A 30 5.669 2.586 -1.565 1.00 0.00 C ATOM 260 CD ARG A 30 4.487 3.312 -0.943 1.00 0.00 C ATOM 261 NE ARG A 30 4.856 3.999 0.292 1.00 0.00 N ATOM 262 CZ ARG A 30 5.003 3.386 1.466 1.00 0.00 C ATOM 263 NH1 ARG A 30 4.810 2.076 1.567 1.00 0.00 N ATOM 264 NH2 ARG A 30 5.344 4.084 2.540 1.00 0.00 N ATOM 0 H ARG A 30 4.664 1.591 -4.929 1.00 0.00 H new ATOM 0 HA ARG A 30 7.133 1.712 -3.431 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.263 1.748 -2.944 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.031 0.570 -1.898 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.300 2.174 -0.777 1.00 0.00 H new ATOM 0 HG3 ARG A 30 6.280 3.295 -2.124 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.090 4.035 -1.655 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.690 2.597 -0.736 1.00 0.00 H new ATOM 0 HE ARG A 30 5.010 5.007 0.254 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.548 1.534 0.744 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.924 1.612 2.468 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.494 5.090 2.468 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.456 3.615 3.439 1.00 0.00 H new ATOM 278 N ARG A 31 5.926 -1.132 -4.407 1.00 0.00 N ATOM 279 CA ARG A 31 6.172 -2.569 -4.457 1.00 0.00 C ATOM 280 C ARG A 31 7.619 -2.869 -4.828 1.00 0.00 C ATOM 281 O ARG A 31 8.247 -3.755 -4.249 1.00 0.00 O ATOM 282 CB ARG A 31 5.231 -3.237 -5.460 1.00 0.00 C ATOM 283 CG ARG A 31 4.822 -4.644 -5.063 1.00 0.00 C ATOM 284 CD ARG A 31 5.381 -5.683 -6.022 1.00 0.00 C ATOM 285 NE ARG A 31 5.041 -5.383 -7.411 1.00 0.00 N ATOM 286 CZ ARG A 31 5.686 -5.892 -8.459 1.00 0.00 C ATOM 287 NH1 ARG A 31 6.704 -6.725 -8.280 1.00 0.00 N ATOM 288 NH2 ARG A 31 5.311 -5.568 -9.688 1.00 0.00 N ATOM 0 H ARG A 31 5.226 -0.801 -5.071 1.00 0.00 H new ATOM 0 HA ARG A 31 5.982 -2.973 -3.463 1.00 0.00 H new ATOM 0 HB2 ARG A 31 4.336 -2.625 -5.570 1.00 0.00 H new ATOM 0 HB3 ARG A 31 5.717 -3.270 -6.435 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.174 -4.854 -4.053 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.735 -4.715 -5.043 1.00 0.00 H new ATOM 0 HD2 ARG A 31 6.465 -5.729 -5.916 1.00 0.00 H new ATOM 0 HD3 ARG A 31 4.993 -6.667 -5.758 1.00 0.00 H new ATOM 0 HE ARG A 31 4.264 -4.746 -7.588 1.00 0.00 H new ATOM 0 HH11 ARG A 31 6.996 -6.978 -7.336 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.194 -7.112 -9.086 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.529 -4.929 -9.831 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.805 -5.957 -10.491 1.00 0.00 H new ATOM 302 N GLN A 32 8.141 -2.131 -5.799 1.00 0.00 N ATOM 303 CA GLN A 32 9.513 -2.324 -6.251 1.00 0.00 C ATOM 304 C GLN A 32 10.509 -2.006 -5.140 1.00 0.00 C ATOM 305 O GLN A 32 11.451 -2.761 -4.902 1.00 0.00 O ATOM 306 CB GLN A 32 9.798 -1.448 -7.472 1.00 0.00 C ATOM 307 CG GLN A 32 11.146 -1.723 -8.117 1.00 0.00 C ATOM 308 CD GLN A 32 12.014 -0.482 -8.212 1.00 0.00 C ATOM 309 OE1 GLN A 32 13.139 -0.457 -7.713 1.00 0.00 O ATOM 310 NE2 GLN A 32 11.492 0.556 -8.856 1.00 0.00 N ATOM 0 H GLN A 32 7.635 -1.393 -6.289 1.00 0.00 H new ATOM 0 HA GLN A 32 9.630 -3.372 -6.526 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.012 -1.603 -8.211 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.754 -0.400 -7.175 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.671 -2.485 -7.541 1.00 0.00 H new ATOM 0 HG3 GLN A 32 10.990 -2.130 -9.116 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.555 0.491 -9.254 1.00 0.00 H new ATOM 0 HE22 GLN A 32 12.028 1.418 -8.952 1.00 0.00 H new ATOM 319 N GLN A 33 10.297 -0.881 -4.467 1.00 0.00 N ATOM 320 CA GLN A 33 11.179 -0.457 -3.387 1.00 0.00 C ATOM 321 C GLN A 33 10.941 -1.270 -2.118 1.00 0.00 C ATOM 322 O GLN A 33 11.887 -1.622 -1.412 1.00 0.00 O ATOM 323 CB GLN A 33 10.983 1.031 -3.094 1.00 0.00 C ATOM 324 CG GLN A 33 11.841 1.940 -3.957 1.00 0.00 C ATOM 325 CD GLN A 33 12.126 3.274 -3.296 1.00 0.00 C ATOM 326 OE1 GLN A 33 12.263 3.358 -2.076 1.00 0.00 O ATOM 327 NE2 GLN A 33 12.219 4.325 -4.101 1.00 0.00 N ATOM 0 H GLN A 33 9.521 -0.245 -4.651 1.00 0.00 H new ATOM 0 HA GLN A 33 12.205 -0.629 -3.713 1.00 0.00 H new ATOM 0 HB2 GLN A 33 9.934 1.287 -3.243 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.211 1.219 -2.045 1.00 0.00 H new ATOM 0 HG2 GLN A 33 12.784 1.440 -4.179 1.00 0.00 H new ATOM 0 HG3 GLN A 33 11.339 2.111 -4.909 1.00 0.00 H new ATOM 0 HE21 GLN A 33 12.098 4.209 -5.107 1.00 0.00 H new ATOM 0 HE22 GLN A 33 12.411 5.249 -3.714 1.00 0.00 H new ATOM 336 N LEU A 34 9.678 -1.560 -1.825 1.00 0.00 N ATOM 337 CA LEU A 34 9.330 -2.324 -0.633 1.00 0.00 C ATOM 338 C LEU A 34 9.895 -3.736 -0.702 1.00 0.00 C ATOM 339 O LEU A 34 10.389 -4.265 0.292 1.00 0.00 O ATOM 340 CB LEU A 34 7.812 -2.383 -0.460 1.00 0.00 C ATOM 341 CG LEU A 34 7.185 -1.149 0.189 1.00 0.00 C ATOM 342 CD1 LEU A 34 5.697 -1.366 0.402 1.00 0.00 C ATOM 343 CD2 LEU A 34 7.872 -0.832 1.509 1.00 0.00 C ATOM 0 H LEU A 34 8.880 -1.278 -2.395 1.00 0.00 H new ATOM 0 HA LEU A 34 9.769 -1.817 0.226 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.356 -2.531 -1.439 1.00 0.00 H new ATOM 0 HB3 LEU A 34 7.564 -3.257 0.143 1.00 0.00 H new ATOM 0 HG LEU A 34 7.320 -0.299 -0.480 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.263 -0.480 0.865 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.215 -1.547 -0.558 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.544 -2.227 1.053 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.412 0.049 1.956 1.00 0.00 H new ATOM 0 HD22 LEU A 34 7.767 -1.679 2.187 1.00 0.00 H new ATOM 0 HD23 LEU A 34 8.930 -0.639 1.331 1.00 0.00 H new ATOM 355 N SER A 35 9.822 -4.340 -1.881 1.00 0.00 N ATOM 356 CA SER A 35 10.331 -5.689 -2.070 1.00 0.00 C ATOM 357 C SER A 35 11.850 -5.718 -1.923 1.00 0.00 C ATOM 358 O SER A 35 12.396 -6.532 -1.179 1.00 0.00 O ATOM 359 CB SER A 35 9.927 -6.223 -3.447 1.00 0.00 C ATOM 360 OG SER A 35 8.759 -7.019 -3.363 1.00 0.00 O ATOM 0 H SER A 35 9.417 -3.918 -2.717 1.00 0.00 H new ATOM 0 HA SER A 35 9.896 -6.328 -1.302 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.754 -5.389 -4.127 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.743 -6.812 -3.866 1.00 0.00 H new ATOM 0 HG SER A 35 8.947 -7.821 -2.832 1.00 0.00 H new ATOM 366 N SER A 36 12.524 -4.823 -2.639 1.00 0.00 N ATOM 367 CA SER A 36 13.981 -4.743 -2.593 1.00 0.00 C ATOM 368 C SER A 36 14.471 -4.246 -1.234 1.00 0.00 C ATOM 369 O SER A 36 15.478 -4.727 -0.714 1.00 0.00 O ATOM 370 CB SER A 36 14.494 -3.819 -3.699 1.00 0.00 C ATOM 371 OG SER A 36 13.884 -4.121 -4.941 1.00 0.00 O ATOM 0 H SER A 36 12.084 -4.142 -3.259 1.00 0.00 H new ATOM 0 HA SER A 36 14.374 -5.748 -2.748 1.00 0.00 H new ATOM 0 HB2 SER A 36 14.291 -2.782 -3.433 1.00 0.00 H new ATOM 0 HB3 SER A 36 15.576 -3.919 -3.788 1.00 0.00 H new ATOM 0 HG SER A 36 13.014 -3.672 -4.996 1.00 0.00 H new ATOM 377 N GLU A 37 13.761 -3.274 -0.669 1.00 0.00 N ATOM 378 CA GLU A 37 14.132 -2.704 0.623 1.00 0.00 C ATOM 379 C GLU A 37 13.970 -3.720 1.748 1.00 0.00 C ATOM 380 O GLU A 37 14.875 -3.910 2.561 1.00 0.00 O ATOM 381 CB GLU A 37 13.285 -1.465 0.919 1.00 0.00 C ATOM 382 CG GLU A 37 13.716 -0.718 2.170 1.00 0.00 C ATOM 383 CD GLU A 37 14.967 0.112 1.950 1.00 0.00 C ATOM 384 OE1 GLU A 37 15.158 0.610 0.821 1.00 0.00 O ATOM 385 OE2 GLU A 37 15.755 0.261 2.907 1.00 0.00 O ATOM 0 H GLU A 37 12.925 -2.864 -1.085 1.00 0.00 H new ATOM 0 HA GLU A 37 15.183 -2.420 0.569 1.00 0.00 H new ATOM 0 HB2 GLU A 37 13.336 -0.788 0.066 1.00 0.00 H new ATOM 0 HB3 GLU A 37 12.243 -1.765 1.026 1.00 0.00 H new ATOM 0 HG2 GLU A 37 12.905 -0.067 2.498 1.00 0.00 H new ATOM 0 HG3 GLU A 37 13.895 -1.433 2.973 1.00 0.00 H new ATOM 392 N LEU A 38 12.811 -4.367 1.795 1.00 0.00 N ATOM 393 CA LEU A 38 12.532 -5.359 2.827 1.00 0.00 C ATOM 394 C LEU A 38 13.076 -6.732 2.440 1.00 0.00 C ATOM 395 O LEU A 38 13.192 -7.621 3.283 1.00 0.00 O ATOM 396 CB LEU A 38 11.027 -5.450 3.085 1.00 0.00 C ATOM 397 CG LEU A 38 10.435 -4.282 3.876 1.00 0.00 C ATOM 398 CD1 LEU A 38 9.087 -3.875 3.302 1.00 0.00 C ATOM 399 CD2 LEU A 38 10.300 -4.650 5.346 1.00 0.00 C ATOM 0 H LEU A 38 12.050 -4.223 1.131 1.00 0.00 H new ATOM 0 HA LEU A 38 13.034 -5.038 3.740 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.513 -5.518 2.126 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.821 -6.375 3.623 1.00 0.00 H new ATOM 0 HG LEU A 38 11.113 -3.432 3.793 1.00 0.00 H new ATOM 0 HD11 LEU A 38 8.682 -3.043 3.878 1.00 0.00 H new ATOM 0 HD12 LEU A 38 9.211 -3.570 2.263 1.00 0.00 H new ATOM 0 HD13 LEU A 38 8.400 -4.720 3.353 1.00 0.00 H new ATOM 0 HD21 LEU A 38 9.877 -3.808 5.894 1.00 0.00 H new ATOM 0 HD22 LEU A 38 9.644 -5.514 5.446 1.00 0.00 H new ATOM 0 HD23 LEU A 38 11.282 -4.891 5.752 1.00 0.00 H new ATOM 411 N GLY A 39 13.406 -6.903 1.162 1.00 0.00 N ATOM 412 CA GLY A 39 13.927 -8.174 0.700 1.00 0.00 C ATOM 413 C GLY A 39 12.874 -9.263 0.706 1.00 0.00 C ATOM 414 O GLY A 39 13.183 -10.434 0.925 1.00 0.00 O ATOM 0 H GLY A 39 13.322 -6.185 0.442 1.00 0.00 H new ATOM 0 HA2 GLY A 39 14.320 -8.058 -0.310 1.00 0.00 H new ATOM 0 HA3 GLY A 39 14.761 -8.475 1.334 1.00 0.00 H new ATOM 418 N LEU A 40 11.626 -8.875 0.465 1.00 0.00 N ATOM 419 CA LEU A 40 10.520 -9.825 0.442 1.00 0.00 C ATOM 420 C LEU A 40 9.927 -9.935 -0.955 1.00 0.00 C ATOM 421 O LEU A 40 10.044 -9.017 -1.766 1.00 0.00 O ATOM 422 CB LEU A 40 9.428 -9.415 1.437 1.00 0.00 C ATOM 423 CG LEU A 40 9.251 -7.908 1.639 1.00 0.00 C ATOM 424 CD1 LEU A 40 8.477 -7.301 0.479 1.00 0.00 C ATOM 425 CD2 LEU A 40 8.542 -7.631 2.955 1.00 0.00 C ATOM 0 H LEU A 40 11.355 -7.909 0.283 1.00 0.00 H new ATOM 0 HA LEU A 40 10.915 -10.798 0.733 1.00 0.00 H new ATOM 0 HB2 LEU A 40 8.479 -9.832 1.100 1.00 0.00 H new ATOM 0 HB3 LEU A 40 9.652 -9.869 2.402 1.00 0.00 H new ATOM 0 HG LEU A 40 10.237 -7.445 1.672 1.00 0.00 H new ATOM 0 HD11 LEU A 40 8.361 -6.229 0.640 1.00 0.00 H new ATOM 0 HD12 LEU A 40 9.021 -7.471 -0.450 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.494 -7.767 0.414 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.423 -6.555 3.085 1.00 0.00 H new ATOM 0 HD22 LEU A 40 7.561 -8.106 2.947 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.133 -8.033 3.778 1.00 0.00 H new ATOM 437 N ASN A 41 9.285 -11.064 -1.228 1.00 0.00 N ATOM 438 CA ASN A 41 8.666 -11.296 -2.525 1.00 0.00 C ATOM 439 C ASN A 41 7.263 -10.701 -2.564 1.00 0.00 C ATOM 440 O ASN A 41 6.624 -10.525 -1.527 1.00 0.00 O ATOM 441 CB ASN A 41 8.609 -12.795 -2.826 1.00 0.00 C ATOM 442 CG ASN A 41 8.850 -13.098 -4.291 1.00 0.00 C ATOM 443 OD1 ASN A 41 7.838 -12.864 -5.118 1.00 0.00 O flip ATOM 444 ND2 ASN A 41 9.934 -13.540 -4.676 1.00 0.00 N flip ATOM 0 H ASN A 41 9.180 -11.834 -0.567 1.00 0.00 H new ATOM 0 HA ASN A 41 9.272 -10.806 -3.287 1.00 0.00 H new ATOM 0 HB2 ASN A 41 9.355 -13.313 -2.223 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.635 -13.185 -2.532 1.00 0.00 H new ATOM 0 HD21 ASN A 41 10.685 -13.705 -4.005 1.00 0.00 H new ATOM 0 HD22 ASN A 41 10.081 -13.741 -5.665 1.00 0.00 H new ATOM 451 N GLU A 42 6.786 -10.398 -3.766 1.00 0.00 N ATOM 452 CA GLU A 42 5.454 -9.828 -3.943 1.00 0.00 C ATOM 453 C GLU A 42 4.418 -10.654 -3.193 1.00 0.00 C ATOM 454 O GLU A 42 3.402 -10.133 -2.733 1.00 0.00 O ATOM 455 CB GLU A 42 5.097 -9.783 -5.426 1.00 0.00 C ATOM 456 CG GLU A 42 3.860 -8.955 -5.731 1.00 0.00 C ATOM 457 CD GLU A 42 2.576 -9.747 -5.576 1.00 0.00 C ATOM 458 OE1 GLU A 42 2.456 -10.814 -6.214 1.00 0.00 O ATOM 459 OE2 GLU A 42 1.691 -9.299 -4.817 1.00 0.00 O ATOM 0 H GLU A 42 7.302 -10.538 -4.634 1.00 0.00 H new ATOM 0 HA GLU A 42 5.456 -8.815 -3.542 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.942 -9.376 -5.982 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.940 -10.800 -5.784 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.832 -8.091 -5.067 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.926 -8.572 -6.749 1.00 0.00 H new ATOM 466 N ALA A 43 4.691 -11.948 -3.065 1.00 0.00 N ATOM 467 CA ALA A 43 3.790 -12.851 -2.358 1.00 0.00 C ATOM 468 C ALA A 43 3.606 -12.382 -0.924 1.00 0.00 C ATOM 469 O ALA A 43 2.531 -12.516 -0.343 1.00 0.00 O ATOM 470 CB ALA A 43 4.329 -14.272 -2.384 1.00 0.00 C ATOM 0 H ALA A 43 5.527 -12.395 -3.441 1.00 0.00 H new ATOM 0 HA ALA A 43 2.822 -12.843 -2.860 1.00 0.00 H new ATOM 0 HB1 ALA A 43 3.643 -14.931 -1.852 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.425 -14.606 -3.417 1.00 0.00 H new ATOM 0 HB3 ALA A 43 5.306 -14.299 -1.902 1.00 0.00 H new ATOM 476 N GLN A 44 4.660 -11.799 -0.376 1.00 0.00 N ATOM 477 CA GLN A 44 4.624 -11.261 0.974 1.00 0.00 C ATOM 478 C GLN A 44 4.000 -9.874 0.944 1.00 0.00 C ATOM 479 O GLN A 44 3.406 -9.416 1.919 1.00 0.00 O ATOM 480 CB GLN A 44 6.037 -11.174 1.540 1.00 0.00 C ATOM 481 CG GLN A 44 6.766 -12.508 1.570 1.00 0.00 C ATOM 482 CD GLN A 44 6.749 -13.149 2.942 1.00 0.00 C ATOM 483 OE1 GLN A 44 6.434 -14.331 3.086 1.00 0.00 O ATOM 484 NE2 GLN A 44 7.088 -12.371 3.962 1.00 0.00 N ATOM 0 H GLN A 44 5.557 -11.686 -0.849 1.00 0.00 H new ATOM 0 HA GLN A 44 4.029 -11.919 1.608 1.00 0.00 H new ATOM 0 HB2 GLN A 44 6.615 -10.467 0.944 1.00 0.00 H new ATOM 0 HB3 GLN A 44 5.989 -10.773 2.552 1.00 0.00 H new ATOM 0 HG2 GLN A 44 6.306 -13.186 0.851 1.00 0.00 H new ATOM 0 HG3 GLN A 44 7.799 -12.361 1.254 1.00 0.00 H new ATOM 0 HE21 GLN A 44 7.342 -11.397 3.798 1.00 0.00 H new ATOM 0 HE22 GLN A 44 7.094 -12.747 4.910 1.00 0.00 H new ATOM 493 N ILE A 45 4.151 -9.216 -0.200 1.00 0.00 N ATOM 494 CA ILE A 45 3.624 -7.878 -0.407 1.00 0.00 C ATOM 495 C ILE A 45 2.094 -7.873 -0.379 1.00 0.00 C ATOM 496 O ILE A 45 1.487 -6.960 0.180 1.00 0.00 O ATOM 497 CB ILE A 45 4.127 -7.298 -1.749 1.00 0.00 C ATOM 498 CG1 ILE A 45 5.649 -7.117 -1.704 1.00 0.00 C ATOM 499 CG2 ILE A 45 3.440 -5.978 -2.075 1.00 0.00 C ATOM 500 CD1 ILE A 45 6.104 -5.922 -0.890 1.00 0.00 C ATOM 0 H ILE A 45 4.643 -9.598 -1.008 1.00 0.00 H new ATOM 0 HA ILE A 45 3.984 -7.252 0.409 1.00 0.00 H new ATOM 0 HB ILE A 45 3.876 -8.004 -2.541 1.00 0.00 H new ATOM 0 HG12 ILE A 45 6.100 -8.019 -1.290 1.00 0.00 H new ATOM 0 HG13 ILE A 45 6.023 -7.013 -2.723 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.816 -5.597 -3.024 1.00 0.00 H new ATOM 0 HG22 ILE A 45 2.364 -6.136 -2.148 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.648 -5.255 -1.286 1.00 0.00 H new ATOM 0 HD11 ILE A 45 7.192 -5.863 -0.907 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.684 -5.011 -1.316 1.00 0.00 H new ATOM 0 HD13 ILE A 45 5.763 -6.032 0.139 1.00 0.00 H new ATOM 512 N LYS A 46 1.467 -8.891 -0.969 1.00 0.00 N ATOM 513 CA LYS A 46 0.008 -8.963 -0.977 1.00 0.00 C ATOM 514 C LYS A 46 -0.519 -8.987 0.455 1.00 0.00 C ATOM 515 O LYS A 46 -1.421 -8.229 0.812 1.00 0.00 O ATOM 516 CB LYS A 46 -0.478 -10.193 -1.754 1.00 0.00 C ATOM 517 CG LYS A 46 -0.291 -11.510 -1.018 1.00 0.00 C ATOM 518 CD LYS A 46 -0.438 -12.698 -1.956 1.00 0.00 C ATOM 519 CE LYS A 46 -0.425 -14.014 -1.196 1.00 0.00 C ATOM 520 NZ LYS A 46 0.021 -15.147 -2.054 1.00 0.00 N ATOM 0 H LYS A 46 1.938 -9.664 -1.440 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.380 -8.078 -1.481 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -1.535 -10.067 -1.987 1.00 0.00 H new ATOM 0 HB3 LYS A 46 0.054 -10.242 -2.704 1.00 0.00 H new ATOM 0 HG2 LYS A 46 0.695 -11.532 -0.553 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.024 -11.586 -0.215 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.370 -12.609 -2.514 1.00 0.00 H new ATOM 0 HD3 LYS A 46 0.372 -12.690 -2.685 1.00 0.00 H new ATOM 0 HE2 LYS A 46 0.237 -13.929 -0.334 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -1.424 -14.221 -0.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 0.016 -16.026 -1.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -0.625 -15.245 -2.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 0.984 -14.962 -2.400 1.00 0.00 H new ATOM 534 N ILE A 47 0.078 -9.845 1.274 1.00 0.00 N ATOM 535 CA ILE A 47 -0.293 -9.958 2.679 1.00 0.00 C ATOM 536 C ILE A 47 0.133 -8.702 3.424 1.00 0.00 C ATOM 537 O ILE A 47 -0.604 -8.156 4.243 1.00 0.00 O ATOM 538 CB ILE A 47 0.384 -11.190 3.323 1.00 0.00 C ATOM 539 CG1 ILE A 47 -0.564 -12.390 3.304 1.00 0.00 C ATOM 540 CG2 ILE A 47 0.846 -10.892 4.749 1.00 0.00 C ATOM 541 CD1 ILE A 47 -0.254 -13.387 2.209 1.00 0.00 C ATOM 0 H ILE A 47 0.826 -10.476 0.986 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.375 -10.076 2.743 1.00 0.00 H new ATOM 0 HB ILE A 47 1.268 -11.432 2.733 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.517 -12.895 4.269 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.587 -12.033 3.181 1.00 0.00 H new ATOM 0 HG21 ILE A 47 1.317 -11.779 5.172 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.564 -10.072 4.735 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.013 -10.612 5.359 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.966 -14.211 2.255 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -0.329 -12.897 1.238 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.757 -13.772 2.343 1.00 0.00 H new ATOM 553 N TRP A 48 1.345 -8.266 3.119 1.00 0.00 N ATOM 554 CA TRP A 48 1.938 -7.084 3.726 1.00 0.00 C ATOM 555 C TRP A 48 1.030 -5.883 3.535 1.00 0.00 C ATOM 556 O TRP A 48 0.701 -5.176 4.487 1.00 0.00 O ATOM 557 CB TRP A 48 3.300 -6.858 3.057 1.00 0.00 C ATOM 558 CG TRP A 48 4.080 -5.661 3.511 1.00 0.00 C ATOM 559 CD1 TRP A 48 5.232 -5.675 4.237 1.00 0.00 C ATOM 560 CD2 TRP A 48 3.806 -4.282 3.227 1.00 0.00 C ATOM 561 NE1 TRP A 48 5.689 -4.395 4.418 1.00 0.00 N ATOM 562 CE2 TRP A 48 4.832 -3.525 3.816 1.00 0.00 C ATOM 563 CE3 TRP A 48 2.799 -3.614 2.539 1.00 0.00 C ATOM 564 CZ2 TRP A 48 4.880 -2.139 3.735 1.00 0.00 C ATOM 565 CZ3 TRP A 48 2.846 -2.238 2.456 1.00 0.00 C ATOM 566 CH2 TRP A 48 3.879 -1.514 3.051 1.00 0.00 C ATOM 0 H TRP A 48 1.950 -8.726 2.438 1.00 0.00 H new ATOM 0 HA TRP A 48 2.067 -7.222 4.799 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.911 -7.745 3.221 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.142 -6.774 1.982 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.715 -6.564 4.615 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.536 -4.136 4.923 1.00 0.00 H new ATOM 0 HE3 TRP A 48 1.993 -4.164 2.077 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.679 -1.578 4.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 2.069 -1.712 1.921 1.00 0.00 H new ATOM 0 HH2 TRP A 48 3.886 -0.437 2.969 1.00 0.00 H new ATOM 577 N PHE A 49 0.613 -5.673 2.298 1.00 0.00 N ATOM 578 CA PHE A 49 -0.279 -4.569 1.975 1.00 0.00 C ATOM 579 C PHE A 49 -1.659 -4.804 2.542 1.00 0.00 C ATOM 580 O PHE A 49 -2.287 -3.897 3.088 1.00 0.00 O ATOM 581 CB PHE A 49 -0.327 -4.334 0.469 1.00 0.00 C ATOM 582 CG PHE A 49 0.753 -3.395 0.049 1.00 0.00 C ATOM 583 CD1 PHE A 49 0.529 -2.034 0.025 1.00 0.00 C ATOM 584 CD2 PHE A 49 2.009 -3.875 -0.261 1.00 0.00 C ATOM 585 CE1 PHE A 49 1.550 -1.159 -0.300 1.00 0.00 C ATOM 586 CE2 PHE A 49 3.032 -3.012 -0.596 1.00 0.00 C ATOM 587 CZ PHE A 49 2.805 -1.653 -0.611 1.00 0.00 C ATOM 0 H PHE A 49 0.877 -6.251 1.500 1.00 0.00 H new ATOM 0 HA PHE A 49 0.116 -3.665 2.439 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -0.216 -5.283 -0.056 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -1.299 -3.927 0.190 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -0.452 -1.648 0.262 1.00 0.00 H new ATOM 0 HD2 PHE A 49 2.193 -4.939 -0.241 1.00 0.00 H new ATOM 0 HE1 PHE A 49 1.369 -0.094 -0.311 1.00 0.00 H new ATOM 0 HE2 PHE A 49 4.008 -3.401 -0.846 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.605 -0.974 -0.865 1.00 0.00 H new ATOM 597 N GLN A 50 -2.127 -6.030 2.406 1.00 0.00 N ATOM 598 CA GLN A 50 -3.433 -6.396 2.901 1.00 0.00 C ATOM 599 C GLN A 50 -3.495 -6.259 4.423 1.00 0.00 C ATOM 600 O GLN A 50 -4.548 -5.960 4.983 1.00 0.00 O ATOM 601 CB GLN A 50 -3.773 -7.825 2.474 1.00 0.00 C ATOM 602 CG GLN A 50 -5.033 -8.369 3.118 1.00 0.00 C ATOM 603 CD GLN A 50 -5.923 -9.106 2.137 1.00 0.00 C ATOM 604 OE1 GLN A 50 -6.622 -8.492 1.332 1.00 0.00 O ATOM 605 NE2 GLN A 50 -5.901 -10.433 2.200 1.00 0.00 N ATOM 0 H GLN A 50 -1.617 -6.789 1.955 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.170 -5.717 2.472 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.888 -7.854 1.390 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -2.937 -8.478 2.723 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.759 -9.043 3.930 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -5.593 -7.546 3.562 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -5.306 -10.901 2.884 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.479 -10.983 1.565 1.00 0.00 H new ATOM 614 N ASN A 51 -2.360 -6.480 5.088 1.00 0.00 N ATOM 615 CA ASN A 51 -2.303 -6.378 6.543 1.00 0.00 C ATOM 616 C ASN A 51 -2.181 -4.922 6.983 1.00 0.00 C ATOM 617 O ASN A 51 -2.745 -4.522 8.001 1.00 0.00 O ATOM 618 CB ASN A 51 -1.126 -7.187 7.092 1.00 0.00 C ATOM 619 CG ASN A 51 -1.437 -7.819 8.435 1.00 0.00 C ATOM 620 OD1 ASN A 51 -0.894 -7.417 9.464 1.00 0.00 O ATOM 621 ND2 ASN A 51 -2.315 -8.815 8.430 1.00 0.00 N ATOM 0 H ASN A 51 -1.476 -6.729 4.645 1.00 0.00 H new ATOM 0 HA ASN A 51 -3.231 -6.785 6.944 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -0.861 -7.967 6.379 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -0.257 -6.537 7.192 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -2.564 -9.280 9.303 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -2.741 -9.115 7.553 1.00 0.00 H new ATOM 628 N LYS A 52 -1.441 -4.134 6.209 1.00 0.00 N ATOM 629 CA LYS A 52 -1.247 -2.722 6.518 1.00 0.00 C ATOM 630 C LYS A 52 -2.542 -1.940 6.332 1.00 0.00 C ATOM 631 O LYS A 52 -2.785 -0.950 7.020 1.00 0.00 O ATOM 632 CB LYS A 52 -0.148 -2.132 5.634 1.00 0.00 C ATOM 633 CG LYS A 52 0.458 -0.852 6.188 1.00 0.00 C ATOM 634 CD LYS A 52 1.955 -0.785 5.928 1.00 0.00 C ATOM 635 CE LYS A 52 2.754 -1.183 7.160 1.00 0.00 C ATOM 636 NZ LYS A 52 3.807 -2.186 6.838 1.00 0.00 N ATOM 0 H LYS A 52 -0.966 -4.450 5.363 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.945 -2.643 7.562 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.642 -2.873 5.507 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.558 -1.931 4.644 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -0.030 0.010 5.733 1.00 0.00 H new ATOM 0 HG3 LYS A 52 0.271 -0.794 7.260 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.211 -1.444 5.099 1.00 0.00 H new ATOM 0 HD3 LYS A 52 2.228 0.226 5.627 1.00 0.00 H new ATOM 0 HE2 LYS A 52 3.217 -0.297 7.594 1.00 0.00 H new ATOM 0 HE3 LYS A 52 2.081 -1.592 7.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 4.631 -2.035 7.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 3.432 -3.144 6.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 4.095 -2.081 5.844 1.00 0.00 H new