USER MOD reduce.3.24.130724 H: found=0, std=0, add=404, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 403 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 Set 1.1: A 15 THR OG1 : rot -100:sc= 0.251 USER MOD Set 1.2: A 18 GLN : amide:sc= 0.222 X(o=0.47,f=0.011) USER MOD Single : A 12 THR OG1 : rot 21:sc= 0.488 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0963 USER MOD Single : A 24 LYS NZ :NH3+ -142:sc= 1.08 (180deg=0.168) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -174:sc= 0.335 (180deg=0.247) USER MOD Single : A 30 LYS NZ :NH3+ -177:sc=-0.00944 (180deg=-0.0128) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 48:sc= 1.16 USER MOD Single : A 39 GLN :FLIP amide:sc= -0.214 F(o=-1.5,f=-0.21) USER MOD Single : A 42 HIS : no HD1:sc= -0.0837 X(o=-0.084,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.409 X(o=-0.41,f=-0.72) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.0444 X(o=-0.044,f=-0.072) USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=-0.056) USER MOD ----------------------------------------------------------------- ATOM 179 N THR A 12 -7.608 8.146 -4.352 1.00 0.00 N ATOM 180 CA THR A 12 -8.235 6.984 -3.743 1.00 0.00 C ATOM 181 C THR A 12 -9.538 7.459 -3.096 1.00 0.00 C ATOM 182 O THR A 12 -9.646 8.634 -2.734 1.00 0.00 O ATOM 183 CB THR A 12 -7.286 6.366 -2.687 1.00 0.00 C ATOM 184 OG1 THR A 12 -5.919 6.658 -2.917 1.00 0.00 O ATOM 185 CG2 THR A 12 -7.399 4.845 -2.657 1.00 0.00 C ATOM 0 HA THR A 12 -8.444 6.214 -4.486 1.00 0.00 H new ATOM 0 HB THR A 12 -7.604 6.813 -1.745 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.845 7.455 -3.482 1.00 0.00 H new ATOM 0 HG21 THR A 12 -6.719 4.444 -1.905 1.00 0.00 H new ATOM 0 HG22 THR A 12 -8.422 4.561 -2.410 1.00 0.00 H new ATOM 0 HG23 THR A 12 -7.137 4.441 -3.635 1.00 0.00 H new ATOM 193 N ALA A 13 -10.491 6.548 -2.883 1.00 0.00 N ATOM 194 CA ALA A 13 -11.761 6.820 -2.212 1.00 0.00 C ATOM 195 C ALA A 13 -11.857 6.108 -0.861 1.00 0.00 C ATOM 196 O ALA A 13 -12.943 5.968 -0.313 1.00 0.00 O ATOM 197 CB ALA A 13 -12.920 6.439 -3.142 1.00 0.00 C ATOM 0 H ALA A 13 -10.397 5.577 -3.181 1.00 0.00 H new ATOM 0 HA ALA A 13 -11.821 7.887 -1.996 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -13.868 6.641 -2.643 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -12.859 7.026 -4.058 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -12.857 5.379 -3.386 1.00 0.00 H new ATOM 203 N PHE A 14 -10.733 5.615 -0.344 1.00 0.00 N ATOM 204 CA PHE A 14 -10.683 4.991 0.974 1.00 0.00 C ATOM 205 C PHE A 14 -10.516 6.075 2.033 1.00 0.00 C ATOM 206 O PHE A 14 -10.297 7.251 1.728 1.00 0.00 O ATOM 207 CB PHE A 14 -9.537 3.966 1.063 1.00 0.00 C ATOM 208 CG PHE A 14 -9.458 2.973 -0.077 1.00 0.00 C ATOM 209 CD1 PHE A 14 -10.618 2.505 -0.729 1.00 0.00 C ATOM 210 CD2 PHE A 14 -8.194 2.528 -0.497 1.00 0.00 C ATOM 211 CE1 PHE A 14 -10.505 1.606 -1.805 1.00 0.00 C ATOM 212 CE2 PHE A 14 -8.084 1.653 -1.585 1.00 0.00 C ATOM 213 CZ PHE A 14 -9.235 1.167 -2.222 1.00 0.00 C ATOM 0 H PHE A 14 -9.835 5.637 -0.826 1.00 0.00 H new ATOM 0 HA PHE A 14 -11.615 4.453 1.146 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.592 4.507 1.116 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.640 3.413 1.997 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -11.592 2.837 -0.402 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -7.306 2.861 0.020 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -11.392 1.253 -2.310 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.108 1.351 -1.935 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.147 0.457 -3.031 1.00 0.00 H new ATOM 223 N THR A 15 -10.554 5.632 3.276 1.00 0.00 N ATOM 224 CA THR A 15 -10.598 6.431 4.479 1.00 0.00 C ATOM 225 C THR A 15 -9.637 5.827 5.492 1.00 0.00 C ATOM 226 O THR A 15 -9.144 4.717 5.291 1.00 0.00 O ATOM 227 CB THR A 15 -12.039 6.450 4.993 1.00 0.00 C ATOM 228 OG1 THR A 15 -12.448 5.159 5.391 1.00 0.00 O ATOM 229 CG2 THR A 15 -13.026 6.979 3.953 1.00 0.00 C ATOM 0 H THR A 15 -10.555 4.633 3.482 1.00 0.00 H new ATOM 0 HA THR A 15 -10.291 7.460 4.293 1.00 0.00 H new ATOM 0 HB THR A 15 -12.046 7.126 5.848 1.00 0.00 H new ATOM 0 HG1 THR A 15 -12.996 4.757 4.685 1.00 0.00 H new ATOM 0 HG21 THR A 15 -14.033 6.971 4.370 1.00 0.00 H new ATOM 0 HG22 THR A 15 -12.755 7.999 3.680 1.00 0.00 H new ATOM 0 HG23 THR A 15 -12.995 6.345 3.067 1.00 0.00 H new ATOM 237 N SER A 16 -9.360 6.547 6.574 1.00 0.00 N ATOM 238 CA SER A 16 -8.447 6.119 7.621 1.00 0.00 C ATOM 239 C SER A 16 -8.812 4.727 8.144 1.00 0.00 C ATOM 240 O SER A 16 -7.916 3.910 8.361 1.00 0.00 O ATOM 241 CB SER A 16 -8.458 7.184 8.724 1.00 0.00 C ATOM 242 OG SER A 16 -9.654 7.954 8.797 1.00 0.00 O ATOM 0 H SER A 16 -9.774 7.463 6.749 1.00 0.00 H new ATOM 0 HA SER A 16 -7.435 6.026 7.226 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.298 6.694 9.685 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.617 7.859 8.567 1.00 0.00 H new ATOM 0 HG SER A 16 -9.579 8.606 9.525 1.00 0.00 H new ATOM 248 N GLU A 17 -10.100 4.420 8.312 1.00 0.00 N ATOM 249 CA GLU A 17 -10.534 3.111 8.789 1.00 0.00 C ATOM 250 C GLU A 17 -10.348 2.040 7.709 1.00 0.00 C ATOM 251 O GLU A 17 -9.973 0.905 8.001 1.00 0.00 O ATOM 252 CB GLU A 17 -12.018 3.184 9.152 1.00 0.00 C ATOM 253 CG GLU A 17 -12.277 3.460 10.637 1.00 0.00 C ATOM 254 CD GLU A 17 -13.682 2.981 10.997 1.00 0.00 C ATOM 255 OE1 GLU A 17 -14.657 3.572 10.468 1.00 0.00 O ATOM 256 OE2 GLU A 17 -13.813 1.953 11.708 1.00 0.00 O ATOM 0 H GLU A 17 -10.864 5.068 8.122 1.00 0.00 H new ATOM 0 HA GLU A 17 -9.932 2.842 9.657 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -12.490 3.967 8.559 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.497 2.244 8.878 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -11.536 2.946 11.250 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -12.178 4.526 10.844 1.00 0.00 H new ATOM 263 N GLN A 18 -10.597 2.385 6.443 1.00 0.00 N ATOM 264 CA GLN A 18 -10.523 1.449 5.324 1.00 0.00 C ATOM 265 C GLN A 18 -9.079 1.032 4.999 1.00 0.00 C ATOM 266 O GLN A 18 -8.858 0.222 4.096 1.00 0.00 O ATOM 267 CB GLN A 18 -11.240 2.056 4.112 1.00 0.00 C ATOM 268 CG GLN A 18 -12.759 2.037 4.332 1.00 0.00 C ATOM 269 CD GLN A 18 -13.520 2.641 3.155 1.00 0.00 C ATOM 270 OE1 GLN A 18 -14.159 3.681 3.268 1.00 0.00 O ATOM 271 NE2 GLN A 18 -13.490 1.989 2.008 1.00 0.00 N ATOM 0 H GLN A 18 -10.858 3.331 6.166 1.00 0.00 H new ATOM 0 HA GLN A 18 -11.030 0.527 5.608 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -10.901 3.080 3.954 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -10.988 1.495 3.212 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -13.089 1.010 4.487 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -13.000 2.590 5.240 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -12.955 1.125 1.927 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -14.002 2.349 1.203 1.00 0.00 H new ATOM 280 N LEU A 19 -8.093 1.531 5.744 1.00 0.00 N ATOM 281 CA LEU A 19 -6.668 1.274 5.561 1.00 0.00 C ATOM 282 C LEU A 19 -6.070 0.477 6.736 1.00 0.00 C ATOM 283 O LEU A 19 -4.874 0.197 6.705 1.00 0.00 O ATOM 284 CB LEU A 19 -5.958 2.630 5.379 1.00 0.00 C ATOM 285 CG LEU A 19 -6.450 3.433 4.153 1.00 0.00 C ATOM 286 CD1 LEU A 19 -6.087 4.909 4.302 1.00 0.00 C ATOM 287 CD2 LEU A 19 -5.921 2.884 2.825 1.00 0.00 C ATOM 0 H LEU A 19 -8.277 2.156 6.529 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.521 0.655 4.676 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.105 3.230 6.277 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.886 2.458 5.282 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.534 3.327 4.125 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.440 5.460 3.431 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.556 5.310 5.200 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.005 5.011 4.382 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.302 3.490 2.003 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.831 2.917 2.826 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.253 1.853 2.699 1.00 0.00 H new ATOM 299 N LEU A 20 -6.861 0.111 7.759 1.00 0.00 N ATOM 300 CA LEU A 20 -6.379 -0.426 9.029 1.00 0.00 C ATOM 301 C LEU A 20 -5.817 -1.834 8.896 1.00 0.00 C ATOM 302 O LEU A 20 -5.003 -2.245 9.719 1.00 0.00 O ATOM 303 CB LEU A 20 -7.567 -0.500 10.006 1.00 0.00 C ATOM 304 CG LEU A 20 -7.866 0.818 10.732 1.00 0.00 C ATOM 305 CD1 LEU A 20 -9.214 0.707 11.451 1.00 0.00 C ATOM 306 CD2 LEU A 20 -6.769 1.150 11.753 1.00 0.00 C ATOM 0 H LEU A 20 -7.877 0.185 7.718 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.584 0.232 9.379 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -8.456 -0.809 9.457 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -7.366 -1.273 10.748 1.00 0.00 H new ATOM 0 HG LEU A 20 -7.899 1.618 9.992 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -9.429 1.642 11.968 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -10.000 0.506 10.722 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -9.174 -0.107 12.175 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -7.008 2.089 12.252 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.707 0.352 12.493 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.812 1.245 11.241 1.00 0.00 H new ATOM 318 N GLU A 21 -6.296 -2.588 7.915 1.00 0.00 N ATOM 319 CA GLU A 21 -5.969 -3.989 7.685 1.00 0.00 C ATOM 320 C GLU A 21 -5.045 -4.110 6.474 1.00 0.00 C ATOM 321 O GLU A 21 -4.259 -5.045 6.359 1.00 0.00 O ATOM 322 CB GLU A 21 -7.272 -4.762 7.452 1.00 0.00 C ATOM 323 CG GLU A 21 -8.101 -4.841 8.741 1.00 0.00 C ATOM 324 CD GLU A 21 -7.514 -5.922 9.657 1.00 0.00 C ATOM 325 OE1 GLU A 21 -6.570 -5.649 10.433 1.00 0.00 O ATOM 326 OE2 GLU A 21 -7.919 -7.102 9.545 1.00 0.00 O ATOM 0 H GLU A 21 -6.953 -2.222 7.226 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.452 -4.405 8.550 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.854 -4.274 6.670 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.044 -5.768 7.099 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.097 -3.877 9.249 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -9.140 -5.073 8.505 1.00 0.00 H new ATOM 333 N LEU A 22 -5.140 -3.138 5.578 1.00 0.00 N ATOM 334 CA LEU A 22 -4.394 -3.026 4.353 1.00 0.00 C ATOM 335 C LEU A 22 -2.942 -2.734 4.697 1.00 0.00 C ATOM 336 O LEU A 22 -2.075 -3.503 4.305 1.00 0.00 O ATOM 337 CB LEU A 22 -5.077 -1.919 3.548 1.00 0.00 C ATOM 338 CG LEU A 22 -4.669 -1.782 2.083 1.00 0.00 C ATOM 339 CD1 LEU A 22 -4.928 -3.039 1.243 1.00 0.00 C ATOM 340 CD2 LEU A 22 -5.536 -0.639 1.544 1.00 0.00 C ATOM 0 H LEU A 22 -5.786 -2.359 5.705 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.383 -3.936 3.754 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.154 -2.085 3.587 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.883 -0.968 4.045 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.595 -1.607 2.019 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.612 -2.861 0.215 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.365 -3.875 1.657 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.992 -3.275 1.259 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.306 -0.473 0.492 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.589 -0.901 1.648 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.331 0.271 2.108 1.00 0.00 H new ATOM 352 N GLU A 23 -2.664 -1.675 5.466 1.00 0.00 N ATOM 353 CA GLU A 23 -1.300 -1.372 5.911 1.00 0.00 C ATOM 354 C GLU A 23 -0.752 -2.490 6.802 1.00 0.00 C ATOM 355 O GLU A 23 0.438 -2.810 6.740 1.00 0.00 O ATOM 356 CB GLU A 23 -1.250 -0.052 6.700 1.00 0.00 C ATOM 357 CG GLU A 23 -1.399 1.179 5.796 1.00 0.00 C ATOM 358 CD GLU A 23 -0.680 2.414 6.351 1.00 0.00 C ATOM 359 OE1 GLU A 23 0.455 2.326 6.879 1.00 0.00 O ATOM 360 OE2 GLU A 23 -1.221 3.527 6.198 1.00 0.00 O ATOM 0 H GLU A 23 -3.367 -1.013 5.793 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.688 -1.282 5.014 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.044 -0.049 7.447 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.305 0.010 7.239 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.003 0.948 4.807 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.458 1.406 5.671 1.00 0.00 H new ATOM 367 N LYS A 24 -1.623 -3.070 7.633 1.00 0.00 N ATOM 368 CA LYS A 24 -1.317 -4.137 8.573 1.00 0.00 C ATOM 369 C LYS A 24 -0.730 -5.331 7.849 1.00 0.00 C ATOM 370 O LYS A 24 0.369 -5.772 8.184 1.00 0.00 O ATOM 371 CB LYS A 24 -2.604 -4.476 9.331 1.00 0.00 C ATOM 372 CG LYS A 24 -2.549 -5.681 10.275 1.00 0.00 C ATOM 373 CD LYS A 24 -2.944 -7.015 9.619 1.00 0.00 C ATOM 374 CE LYS A 24 -3.501 -8.022 10.635 1.00 0.00 C ATOM 375 NZ LYS A 24 -4.950 -7.837 10.859 1.00 0.00 N ATOM 0 H LYS A 24 -2.604 -2.791 7.665 1.00 0.00 H new ATOM 0 HA LYS A 24 -0.560 -3.822 9.291 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.897 -3.602 9.912 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.393 -4.652 8.600 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.538 -5.770 10.673 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.210 -5.496 11.122 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.691 -6.830 8.847 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.074 -7.446 9.124 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.315 -9.036 10.280 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.971 -7.913 11.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.169 -7.992 11.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.222 -6.870 10.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.481 -8.519 10.280 1.00 0.00 H new ATOM 389 N GLU A 25 -1.461 -5.888 6.890 1.00 0.00 N ATOM 390 CA GLU A 25 -0.963 -7.022 6.137 1.00 0.00 C ATOM 391 C GLU A 25 0.287 -6.617 5.366 1.00 0.00 C ATOM 392 O GLU A 25 1.280 -7.343 5.396 1.00 0.00 O ATOM 393 CB GLU A 25 -2.075 -7.585 5.250 1.00 0.00 C ATOM 394 CG GLU A 25 -3.145 -8.287 6.125 1.00 0.00 C ATOM 395 CD GLU A 25 -4.145 -9.140 5.343 1.00 0.00 C ATOM 396 OE1 GLU A 25 -3.832 -9.468 4.181 1.00 0.00 O ATOM 397 OE2 GLU A 25 -5.157 -9.595 5.937 1.00 0.00 O ATOM 0 H GLU A 25 -2.393 -5.572 6.621 1.00 0.00 H new ATOM 0 HA GLU A 25 -0.667 -7.828 6.808 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -2.534 -6.782 4.674 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -1.657 -8.293 4.534 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -2.641 -8.920 6.855 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -3.693 -7.529 6.684 1.00 0.00 H new ATOM 404 N PHE A 26 0.284 -5.429 4.757 1.00 0.00 N ATOM 405 CA PHE A 26 1.386 -4.965 3.918 1.00 0.00 C ATOM 406 C PHE A 26 2.686 -4.734 4.707 1.00 0.00 C ATOM 407 O PHE A 26 3.743 -4.573 4.092 1.00 0.00 O ATOM 408 CB PHE A 26 0.965 -3.705 3.139 1.00 0.00 C ATOM 409 CG PHE A 26 1.488 -3.568 1.720 1.00 0.00 C ATOM 410 CD1 PHE A 26 1.189 -4.561 0.769 1.00 0.00 C ATOM 411 CD2 PHE A 26 2.124 -2.387 1.300 1.00 0.00 C ATOM 412 CE1 PHE A 26 1.513 -4.373 -0.583 1.00 0.00 C ATOM 413 CE2 PHE A 26 2.450 -2.199 -0.054 1.00 0.00 C ATOM 414 CZ PHE A 26 2.142 -3.190 -0.998 1.00 0.00 C ATOM 0 H PHE A 26 -0.484 -4.763 4.833 1.00 0.00 H new ATOM 0 HA PHE A 26 1.609 -5.761 3.207 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -0.124 -3.676 3.103 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.289 -2.832 3.706 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.706 -5.475 1.082 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.363 -1.620 2.022 1.00 0.00 H new ATOM 0 HE1 PHE A 26 1.278 -5.140 -1.305 1.00 0.00 H new ATOM 0 HE2 PHE A 26 2.939 -1.289 -0.369 1.00 0.00 H new ATOM 0 HZ PHE A 26 2.388 -3.043 -2.039 1.00 0.00 H new ATOM 424 N HIS A 27 2.650 -4.748 6.045 1.00 0.00 N ATOM 425 CA HIS A 27 3.844 -4.771 6.878 1.00 0.00 C ATOM 426 C HIS A 27 4.634 -6.057 6.633 1.00 0.00 C ATOM 427 O HIS A 27 5.852 -6.022 6.440 1.00 0.00 O ATOM 428 CB HIS A 27 3.468 -4.677 8.364 1.00 0.00 C ATOM 429 CG HIS A 27 4.677 -4.691 9.254 1.00 0.00 C ATOM 430 ND1 HIS A 27 5.591 -3.675 9.411 1.00 0.00 N ATOM 431 CD2 HIS A 27 5.109 -5.764 9.977 1.00 0.00 C ATOM 432 CE1 HIS A 27 6.555 -4.129 10.229 1.00 0.00 C ATOM 433 NE2 HIS A 27 6.307 -5.399 10.604 1.00 0.00 N ATOM 0 H HIS A 27 1.780 -4.744 6.578 1.00 0.00 H new ATOM 0 HA HIS A 27 4.460 -3.912 6.613 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.901 -3.762 8.537 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.816 -5.510 8.626 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.616 -6.722 10.052 1.00 0.00 H new ATOM 0 HE1 HIS A 27 7.413 -3.554 10.544 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.877 -5.978 11.220 1.00 0.00 H new ATOM 441 N CYS A 28 3.940 -7.196 6.671 1.00 0.00 N ATOM 442 CA CYS A 28 4.526 -8.523 6.569 1.00 0.00 C ATOM 443 C CYS A 28 4.970 -8.845 5.144 1.00 0.00 C ATOM 444 O CYS A 28 5.833 -9.705 4.964 1.00 0.00 O ATOM 445 CB CYS A 28 3.481 -9.555 7.001 1.00 0.00 C ATOM 446 SG CYS A 28 2.976 -9.255 8.716 1.00 0.00 S ATOM 0 H CYS A 28 2.926 -7.215 6.777 1.00 0.00 H new ATOM 0 HA CYS A 28 5.406 -8.553 7.212 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.613 -9.501 6.344 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.891 -10.560 6.906 1.00 0.00 H new ATOM 0 HG CYS A 28 2.088 -10.137 9.067 1.00 0.00 H new ATOM 452 N LYS A 29 4.374 -8.194 4.143 1.00 0.00 N ATOM 453 CA LYS A 29 4.473 -8.576 2.742 1.00 0.00 C ATOM 454 C LYS A 29 4.410 -7.343 1.860 1.00 0.00 C ATOM 455 O LYS A 29 3.388 -6.666 1.793 1.00 0.00 O ATOM 456 CB LYS A 29 3.335 -9.539 2.369 1.00 0.00 C ATOM 457 CG LYS A 29 1.965 -9.177 2.994 1.00 0.00 C ATOM 458 CD LYS A 29 0.751 -9.435 2.104 1.00 0.00 C ATOM 459 CE LYS A 29 0.835 -10.751 1.335 1.00 0.00 C ATOM 460 NZ LYS A 29 0.913 -11.903 2.254 1.00 0.00 N ATOM 0 H LYS A 29 3.796 -7.367 4.293 1.00 0.00 H new ATOM 0 HA LYS A 29 5.427 -9.079 2.587 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.233 -9.559 1.284 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.610 -10.546 2.682 1.00 0.00 H new ATOM 0 HG2 LYS A 29 1.845 -9.744 3.917 1.00 0.00 H new ATOM 0 HG3 LYS A 29 1.977 -8.122 3.267 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -0.148 -9.439 2.720 1.00 0.00 H new ATOM 0 HD3 LYS A 29 0.648 -8.614 1.395 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -0.038 -10.855 0.691 1.00 0.00 H new ATOM 0 HE3 LYS A 29 1.711 -10.741 0.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 1.071 -12.773 1.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 1.700 -11.764 2.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 0.022 -11.985 2.785 1.00 0.00 H new ATOM 474 N LYS A 30 5.476 -7.070 1.114 1.00 0.00 N ATOM 475 CA LYS A 30 5.526 -5.914 0.224 1.00 0.00 C ATOM 476 C LYS A 30 4.630 -6.027 -1.022 1.00 0.00 C ATOM 477 O LYS A 30 4.712 -5.162 -1.898 1.00 0.00 O ATOM 478 CB LYS A 30 6.991 -5.619 -0.152 1.00 0.00 C ATOM 479 CG LYS A 30 7.366 -4.168 0.163 1.00 0.00 C ATOM 480 CD LYS A 30 6.557 -3.135 -0.606 1.00 0.00 C ATOM 481 CE LYS A 30 7.157 -1.757 -0.352 1.00 0.00 C ATOM 482 NZ LYS A 30 6.343 -0.731 -1.010 1.00 0.00 N ATOM 0 H LYS A 30 6.323 -7.638 1.108 1.00 0.00 H new ATOM 0 HA LYS A 30 5.109 -5.073 0.778 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.651 -6.294 0.393 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.142 -5.813 -1.214 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.235 -3.994 1.231 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.424 -4.022 -0.056 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.570 -3.362 -1.672 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.515 -3.158 -0.288 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.206 -1.564 0.720 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.179 -1.720 -0.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.785 0.201 -0.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.276 -0.940 -2.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.390 -0.725 -0.595 1.00 0.00 H new ATOM 496 N TYR A 31 3.835 -7.081 -1.188 1.00 0.00 N ATOM 497 CA TYR A 31 2.964 -7.283 -2.340 1.00 0.00 C ATOM 498 C TYR A 31 1.810 -8.194 -1.922 1.00 0.00 C ATOM 499 O TYR A 31 1.819 -8.764 -0.835 1.00 0.00 O ATOM 500 CB TYR A 31 3.764 -7.870 -3.517 1.00 0.00 C ATOM 501 CG TYR A 31 4.596 -9.075 -3.137 1.00 0.00 C ATOM 502 CD1 TYR A 31 3.981 -10.320 -2.904 1.00 0.00 C ATOM 503 CD2 TYR A 31 5.974 -8.914 -2.902 1.00 0.00 C ATOM 504 CE1 TYR A 31 4.722 -11.375 -2.349 1.00 0.00 C ATOM 505 CE2 TYR A 31 6.722 -9.974 -2.367 1.00 0.00 C ATOM 506 CZ TYR A 31 6.088 -11.194 -2.046 1.00 0.00 C ATOM 507 OH TYR A 31 6.786 -12.166 -1.406 1.00 0.00 O ATOM 0 H TYR A 31 3.778 -7.838 -0.506 1.00 0.00 H new ATOM 0 HA TYR A 31 2.554 -6.332 -2.679 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.073 -8.151 -4.312 1.00 0.00 H new ATOM 0 HB3 TYR A 31 4.419 -7.099 -3.922 1.00 0.00 H new ATOM 0 HD1 TYR A 31 2.940 -10.463 -3.152 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.456 -7.975 -3.133 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.247 -12.325 -2.154 1.00 0.00 H new ATOM 0 HE2 TYR A 31 7.783 -9.857 -2.201 1.00 0.00 H new ATOM 0 HH TYR A 31 7.713 -11.874 -1.279 1.00 0.00 H new ATOM 517 N LEU A 32 0.821 -8.352 -2.801 1.00 0.00 N ATOM 518 CA LEU A 32 -0.419 -9.077 -2.572 1.00 0.00 C ATOM 519 C LEU A 32 -0.430 -10.309 -3.462 1.00 0.00 C ATOM 520 O LEU A 32 -0.515 -10.188 -4.686 1.00 0.00 O ATOM 521 CB LEU A 32 -1.627 -8.168 -2.875 1.00 0.00 C ATOM 522 CG LEU A 32 -2.385 -7.717 -1.617 1.00 0.00 C ATOM 523 CD1 LEU A 32 -1.492 -6.960 -0.628 1.00 0.00 C ATOM 524 CD2 LEU A 32 -3.542 -6.827 -2.072 1.00 0.00 C ATOM 0 H LEU A 32 0.870 -7.955 -3.739 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.488 -9.385 -1.529 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -1.282 -7.287 -3.417 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.315 -8.699 -3.533 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.745 -8.599 -1.086 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.080 -6.666 0.241 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.673 -7.605 -0.310 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.087 -6.070 -1.111 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.104 -6.487 -1.202 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.148 -5.964 -2.609 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.200 -7.394 -2.730 1.00 0.00 H new ATOM 536 N SER A 33 -0.366 -11.484 -2.847 1.00 0.00 N ATOM 537 CA SER A 33 -0.369 -12.797 -3.482 1.00 0.00 C ATOM 538 C SER A 33 -1.744 -13.191 -4.061 1.00 0.00 C ATOM 539 O SER A 33 -2.152 -14.340 -3.948 1.00 0.00 O ATOM 540 CB SER A 33 0.150 -13.821 -2.458 1.00 0.00 C ATOM 541 OG SER A 33 1.336 -13.336 -1.841 1.00 0.00 O ATOM 0 H SER A 33 -0.307 -11.550 -1.831 1.00 0.00 H new ATOM 0 HA SER A 33 0.290 -12.772 -4.350 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.612 -14.009 -1.702 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.350 -14.772 -2.952 1.00 0.00 H new ATOM 0 HG SER A 33 1.658 -13.993 -1.190 1.00 0.00 H new ATOM 547 N LEU A 34 -2.472 -12.264 -4.699 1.00 0.00 N ATOM 548 CA LEU A 34 -3.747 -12.449 -5.410 1.00 0.00 C ATOM 549 C LEU A 34 -4.936 -12.810 -4.506 1.00 0.00 C ATOM 550 O LEU A 34 -5.837 -11.984 -4.363 1.00 0.00 O ATOM 551 CB LEU A 34 -3.586 -13.442 -6.574 1.00 0.00 C ATOM 552 CG LEU A 34 -4.511 -13.216 -7.786 1.00 0.00 C ATOM 553 CD1 LEU A 34 -5.998 -13.050 -7.460 1.00 0.00 C ATOM 554 CD2 LEU A 34 -4.054 -11.996 -8.591 1.00 0.00 C ATOM 0 H LEU A 34 -2.163 -11.293 -4.735 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.003 -11.471 -5.818 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -2.553 -13.403 -6.918 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -3.758 -14.449 -6.193 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.423 -14.138 -8.361 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -6.558 -12.897 -8.383 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -6.363 -13.946 -6.959 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -6.133 -12.188 -6.806 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -4.719 -11.852 -9.443 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.081 -11.110 -7.956 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.037 -12.156 -8.948 1.00 0.00 H new ATOM 566 N THR A 35 -4.966 -13.986 -3.875 1.00 0.00 N ATOM 567 CA THR A 35 -5.966 -14.331 -2.860 1.00 0.00 C ATOM 568 C THR A 35 -5.956 -13.285 -1.740 1.00 0.00 C ATOM 569 O THR A 35 -6.995 -12.916 -1.199 1.00 0.00 O ATOM 570 CB THR A 35 -5.666 -15.729 -2.297 1.00 0.00 C ATOM 571 OG1 THR A 35 -5.658 -16.675 -3.343 1.00 0.00 O ATOM 572 CG2 THR A 35 -6.706 -16.157 -1.266 1.00 0.00 C ATOM 0 H THR A 35 -4.293 -14.731 -4.055 1.00 0.00 H new ATOM 0 HA THR A 35 -6.957 -14.340 -3.314 1.00 0.00 H new ATOM 0 HB THR A 35 -4.690 -15.683 -1.813 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.465 -17.564 -2.979 1.00 0.00 H new ATOM 0 HG21 THR A 35 -6.459 -17.150 -0.891 1.00 0.00 H new ATOM 0 HG22 THR A 35 -6.711 -15.448 -0.438 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.692 -16.179 -1.731 1.00 0.00 H new ATOM 580 N GLU A 36 -4.779 -12.729 -1.467 1.00 0.00 N ATOM 581 CA GLU A 36 -4.543 -11.731 -0.454 1.00 0.00 C ATOM 582 C GLU A 36 -5.338 -10.464 -0.767 1.00 0.00 C ATOM 583 O GLU A 36 -5.732 -9.736 0.139 1.00 0.00 O ATOM 584 CB GLU A 36 -3.037 -11.457 -0.462 1.00 0.00 C ATOM 585 CG GLU A 36 -2.212 -12.606 0.140 1.00 0.00 C ATOM 586 CD GLU A 36 -2.220 -12.612 1.670 1.00 0.00 C ATOM 587 OE1 GLU A 36 -1.891 -11.566 2.272 1.00 0.00 O ATOM 588 OE2 GLU A 36 -2.433 -13.669 2.296 1.00 0.00 O ATOM 0 H GLU A 36 -3.931 -12.981 -1.975 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.866 -12.071 0.530 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -2.711 -11.282 -1.487 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -2.837 -10.543 0.097 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -2.604 -13.556 -0.223 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -1.183 -12.530 -0.212 1.00 0.00 H new ATOM 595 N ARG A 37 -5.628 -10.214 -2.049 1.00 0.00 N ATOM 596 CA ARG A 37 -6.355 -9.033 -2.469 1.00 0.00 C ATOM 597 C ARG A 37 -7.805 -9.072 -2.008 1.00 0.00 C ATOM 598 O ARG A 37 -8.354 -8.041 -1.620 1.00 0.00 O ATOM 599 CB ARG A 37 -6.285 -8.896 -3.995 1.00 0.00 C ATOM 600 CG ARG A 37 -6.671 -7.493 -4.485 1.00 0.00 C ATOM 601 CD ARG A 37 -7.329 -7.513 -5.866 1.00 0.00 C ATOM 602 NE ARG A 37 -6.560 -8.286 -6.865 1.00 0.00 N ATOM 603 CZ ARG A 37 -7.099 -8.961 -7.890 1.00 0.00 C ATOM 604 NH1 ARG A 37 -8.402 -9.231 -7.924 1.00 0.00 N ATOM 605 NH2 ARG A 37 -6.327 -9.334 -8.902 1.00 0.00 N ATOM 0 H ARG A 37 -5.361 -10.831 -2.816 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.887 -8.165 -2.004 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -5.274 -9.127 -4.330 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -6.948 -9.631 -4.452 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.353 -7.037 -3.768 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -5.780 -6.866 -4.520 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -8.329 -7.937 -5.779 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -7.447 -6.489 -6.220 1.00 0.00 H new ATOM 0 HE ARG A 37 -5.545 -8.307 -6.767 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -9.007 -8.923 -7.162 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -8.796 -9.746 -8.712 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -5.333 -9.107 -8.896 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -6.728 -9.848 -9.687 1.00 0.00 H new ATOM 619 N SER A 38 -8.428 -10.244 -2.094 1.00 0.00 N ATOM 620 CA SER A 38 -9.822 -10.422 -1.734 1.00 0.00 C ATOM 621 C SER A 38 -10.041 -10.218 -0.229 1.00 0.00 C ATOM 622 O SER A 38 -11.156 -9.890 0.162 1.00 0.00 O ATOM 623 CB SER A 38 -10.353 -11.776 -2.245 1.00 0.00 C ATOM 624 OG SER A 38 -9.317 -12.687 -2.602 1.00 0.00 O ATOM 0 H SER A 38 -7.973 -11.098 -2.417 1.00 0.00 H new ATOM 0 HA SER A 38 -10.409 -9.650 -2.231 1.00 0.00 H new ATOM 0 HB2 SER A 38 -10.976 -12.229 -1.474 1.00 0.00 H new ATOM 0 HB3 SER A 38 -10.992 -11.605 -3.111 1.00 0.00 H new ATOM 0 HG SER A 38 -8.650 -12.721 -1.885 1.00 0.00 H new ATOM 630 N GLN A 39 -8.989 -10.327 0.595 1.00 0.00 N ATOM 631 CA GLN A 39 -9.107 -10.339 2.043 1.00 0.00 C ATOM 632 C GLN A 39 -9.675 -9.016 2.527 1.00 0.00 C ATOM 633 O GLN A 39 -10.753 -8.983 3.118 1.00 0.00 O ATOM 634 CB GLN A 39 -7.747 -10.626 2.688 1.00 0.00 C ATOM 635 CG GLN A 39 -7.303 -12.071 2.484 1.00 0.00 C ATOM 636 CD GLN A 39 -6.005 -12.389 3.209 1.00 0.00 C ATOM 637 OE1 GLN A 39 -4.941 -11.680 2.918 1.00 0.00 O flip ATOM 638 NE2 GLN A 39 -5.917 -13.329 3.991 1.00 0.00 N flip ATOM 0 H GLN A 39 -8.028 -10.410 0.263 1.00 0.00 H new ATOM 0 HA GLN A 39 -9.791 -11.135 2.339 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.999 -9.955 2.266 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -7.801 -10.412 3.755 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -8.086 -12.742 2.837 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -7.176 -12.262 1.418 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -6.743 -13.882 4.219 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -5.017 -13.558 4.414 1.00 0.00 H new ATOM 647 N ILE A 40 -8.955 -7.931 2.252 1.00 0.00 N ATOM 648 CA ILE A 40 -9.391 -6.592 2.597 1.00 0.00 C ATOM 649 C ILE A 40 -10.682 -6.275 1.823 1.00 0.00 C ATOM 650 O ILE A 40 -11.600 -5.667 2.379 1.00 0.00 O ATOM 651 CB ILE A 40 -8.242 -5.592 2.327 1.00 0.00 C ATOM 652 CG1 ILE A 40 -7.042 -5.754 3.294 1.00 0.00 C ATOM 653 CG2 ILE A 40 -8.759 -4.160 2.519 1.00 0.00 C ATOM 654 CD1 ILE A 40 -6.042 -6.853 2.923 1.00 0.00 C ATOM 0 H ILE A 40 -8.050 -7.962 1.782 1.00 0.00 H new ATOM 0 HA ILE A 40 -9.628 -6.510 3.658 1.00 0.00 H new ATOM 0 HB ILE A 40 -7.906 -5.793 1.310 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.509 -4.805 3.347 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -7.427 -5.959 4.293 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -7.951 -3.453 2.329 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -9.577 -3.972 1.823 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -9.117 -4.036 3.541 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -5.242 -6.882 3.663 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -6.552 -7.816 2.901 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -5.619 -6.644 1.940 1.00 0.00 H new ATOM 666 N ALA A 41 -10.761 -6.683 0.548 1.00 0.00 N ATOM 667 CA ALA A 41 -11.874 -6.367 -0.340 1.00 0.00 C ATOM 668 C ALA A 41 -13.205 -6.999 0.088 1.00 0.00 C ATOM 669 O ALA A 41 -14.249 -6.524 -0.362 1.00 0.00 O ATOM 670 CB ALA A 41 -11.541 -6.777 -1.776 1.00 0.00 C ATOM 0 H ALA A 41 -10.039 -7.250 0.104 1.00 0.00 H new ATOM 0 HA ALA A 41 -12.010 -5.287 -0.279 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -12.381 -6.535 -2.427 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -10.655 -6.239 -2.112 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -11.350 -7.850 -1.813 1.00 0.00 H new ATOM 676 N HIS A 42 -13.202 -8.003 0.963 1.00 0.00 N ATOM 677 CA HIS A 42 -14.400 -8.573 1.567 1.00 0.00 C ATOM 678 C HIS A 42 -14.523 -8.215 3.056 1.00 0.00 C ATOM 679 O HIS A 42 -15.565 -8.516 3.638 1.00 0.00 O ATOM 680 CB HIS A 42 -14.394 -10.105 1.391 1.00 0.00 C ATOM 681 CG HIS A 42 -15.188 -10.692 0.245 1.00 0.00 C ATOM 682 ND1 HIS A 42 -15.539 -12.019 0.185 1.00 0.00 N ATOM 683 CD2 HIS A 42 -15.746 -10.067 -0.842 1.00 0.00 C ATOM 684 CE1 HIS A 42 -16.301 -12.205 -0.900 1.00 0.00 C ATOM 685 NE2 HIS A 42 -16.484 -11.039 -1.545 1.00 0.00 N ATOM 0 H HIS A 42 -12.343 -8.453 1.278 1.00 0.00 H new ATOM 0 HA HIS A 42 -15.263 -8.145 1.057 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -13.358 -10.424 1.277 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -14.764 -10.549 2.315 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -15.639 -9.026 -1.108 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -16.710 -13.155 -1.212 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -17.048 -10.888 -2.381 1.00 0.00 H new ATOM 693 N ALA A 43 -13.536 -7.583 3.700 1.00 0.00 N ATOM 694 CA ALA A 43 -13.562 -7.401 5.142 1.00 0.00 C ATOM 695 C ALA A 43 -14.188 -6.059 5.494 1.00 0.00 C ATOM 696 O ALA A 43 -14.906 -5.961 6.499 1.00 0.00 O ATOM 697 CB ALA A 43 -12.143 -7.492 5.707 1.00 0.00 C ATOM 0 H ALA A 43 -12.714 -7.192 3.240 1.00 0.00 H new ATOM 0 HA ALA A 43 -14.167 -8.191 5.586 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -12.172 -7.354 6.788 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -11.722 -8.471 5.477 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -11.523 -6.716 5.259 1.00 0.00 H new ATOM 703 N LEU A 44 -13.916 -5.026 4.686 1.00 0.00 N ATOM 704 CA LEU A 44 -14.159 -3.657 5.111 1.00 0.00 C ATOM 705 C LEU A 44 -15.353 -3.040 4.389 1.00 0.00 C ATOM 706 O LEU A 44 -16.463 -3.062 4.912 1.00 0.00 O ATOM 707 CB LEU A 44 -12.876 -2.816 4.991 1.00 0.00 C ATOM 708 CG LEU A 44 -11.828 -3.126 6.075 1.00 0.00 C ATOM 709 CD1 LEU A 44 -10.476 -2.517 5.704 1.00 0.00 C ATOM 710 CD2 LEU A 44 -12.215 -2.574 7.454 1.00 0.00 C ATOM 0 H LEU A 44 -13.532 -5.118 3.746 1.00 0.00 H new ATOM 0 HA LEU A 44 -14.432 -3.669 6.166 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -12.432 -2.985 4.010 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -13.139 -1.759 5.044 1.00 0.00 H new ATOM 0 HG LEU A 44 -11.773 -4.213 6.130 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -9.748 -2.746 6.482 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -10.137 -2.934 4.755 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -10.578 -1.436 5.610 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -11.438 -2.824 8.177 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -12.322 -1.491 7.395 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -13.160 -3.015 7.770 1.00 0.00 H new ATOM 722 N LYS A 45 -15.112 -2.479 3.203 1.00 0.00 N ATOM 723 CA LYS A 45 -16.013 -1.702 2.340 1.00 0.00 C ATOM 724 C LYS A 45 -15.257 -1.147 1.118 1.00 0.00 C ATOM 725 O LYS A 45 -15.528 -0.042 0.656 1.00 0.00 O ATOM 726 CB LYS A 45 -16.836 -0.650 3.103 1.00 0.00 C ATOM 727 CG LYS A 45 -15.922 0.366 3.766 1.00 0.00 C ATOM 728 CD LYS A 45 -15.999 0.450 5.298 1.00 0.00 C ATOM 729 CE LYS A 45 -17.336 1.015 5.793 1.00 0.00 C ATOM 730 NZ LYS A 45 -17.283 1.273 7.244 1.00 0.00 N ATOM 0 H LYS A 45 -14.189 -2.564 2.777 1.00 0.00 H new ATOM 0 HA LYS A 45 -16.769 -2.387 1.955 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -17.515 -0.143 2.417 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -17.452 -1.139 3.857 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -14.894 0.135 3.487 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -16.150 1.350 3.357 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -15.851 -0.544 5.720 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -15.186 1.077 5.665 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -17.566 1.939 5.262 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -18.139 0.312 5.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -18.196 1.655 7.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -17.085 0.385 7.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -16.530 1.961 7.447 1.00 0.00 H new ATOM 744 N LEU A 46 -14.206 -1.843 0.671 1.00 0.00 N ATOM 745 CA LEU A 46 -13.425 -1.502 -0.519 1.00 0.00 C ATOM 746 C LEU A 46 -13.995 -2.306 -1.699 1.00 0.00 C ATOM 747 O LEU A 46 -14.946 -3.069 -1.534 1.00 0.00 O ATOM 748 CB LEU A 46 -11.921 -1.797 -0.305 1.00 0.00 C ATOM 749 CG LEU A 46 -11.177 -0.904 0.712 1.00 0.00 C ATOM 750 CD1 LEU A 46 -11.495 -1.307 2.148 1.00 0.00 C ATOM 751 CD2 LEU A 46 -9.662 -1.024 0.520 1.00 0.00 C ATOM 0 H LEU A 46 -13.867 -2.682 1.142 1.00 0.00 H new ATOM 0 HA LEU A 46 -13.501 -0.435 -0.726 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -11.820 -2.834 0.015 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -11.417 -1.710 -1.267 1.00 0.00 H new ATOM 0 HG LEU A 46 -11.509 0.119 0.537 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -10.954 -0.657 2.836 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -12.566 -1.211 2.324 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -11.192 -2.341 2.311 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.152 -0.389 1.244 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -9.357 -2.060 0.668 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -9.397 -0.709 -0.489 1.00 0.00 H new ATOM 763 N SER A 47 -13.417 -2.164 -2.891 1.00 0.00 N ATOM 764 CA SER A 47 -13.824 -2.873 -4.101 1.00 0.00 C ATOM 765 C SER A 47 -12.603 -3.550 -4.707 1.00 0.00 C ATOM 766 O SER A 47 -11.574 -2.886 -4.830 1.00 0.00 O ATOM 767 CB SER A 47 -14.371 -1.874 -5.114 1.00 0.00 C ATOM 768 OG SER A 47 -15.373 -1.037 -4.566 1.00 0.00 O ATOM 0 H SER A 47 -12.630 -1.534 -3.045 1.00 0.00 H new ATOM 0 HA SER A 47 -14.588 -3.610 -3.853 1.00 0.00 H new ATOM 0 HB2 SER A 47 -13.554 -1.258 -5.489 1.00 0.00 H new ATOM 0 HB3 SER A 47 -14.781 -2.415 -5.967 1.00 0.00 H new ATOM 0 HG SER A 47 -15.690 -0.414 -5.253 1.00 0.00 H new ATOM 774 N GLU A 48 -12.691 -4.818 -5.121 1.00 0.00 N ATOM 775 CA GLU A 48 -11.552 -5.625 -5.566 1.00 0.00 C ATOM 776 C GLU A 48 -10.705 -4.897 -6.609 1.00 0.00 C ATOM 777 O GLU A 48 -9.487 -4.842 -6.470 1.00 0.00 O ATOM 778 CB GLU A 48 -12.015 -6.964 -6.155 1.00 0.00 C ATOM 779 CG GLU A 48 -12.516 -7.964 -5.106 1.00 0.00 C ATOM 780 CD GLU A 48 -12.771 -9.336 -5.735 1.00 0.00 C ATOM 781 OE1 GLU A 48 -13.294 -9.415 -6.871 1.00 0.00 O ATOM 782 OE2 GLU A 48 -12.320 -10.348 -5.148 1.00 0.00 O ATOM 0 H GLU A 48 -13.577 -5.323 -5.157 1.00 0.00 H new ATOM 0 HA GLU A 48 -10.942 -5.804 -4.680 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -12.812 -6.777 -6.874 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -11.188 -7.413 -6.705 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -11.781 -8.057 -4.307 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -13.434 -7.591 -4.652 1.00 0.00 H new ATOM 789 N VAL A 49 -11.332 -4.323 -7.639 1.00 0.00 N ATOM 790 CA VAL A 49 -10.644 -3.584 -8.697 1.00 0.00 C ATOM 791 C VAL A 49 -9.873 -2.398 -8.111 1.00 0.00 C ATOM 792 O VAL A 49 -8.747 -2.135 -8.527 1.00 0.00 O ATOM 793 CB VAL A 49 -11.670 -3.161 -9.769 1.00 0.00 C ATOM 794 CG1 VAL A 49 -11.059 -2.243 -10.833 1.00 0.00 C ATOM 795 CG2 VAL A 49 -12.245 -4.393 -10.483 1.00 0.00 C ATOM 0 H VAL A 49 -12.344 -4.360 -7.762 1.00 0.00 H new ATOM 0 HA VAL A 49 -9.903 -4.221 -9.179 1.00 0.00 H new ATOM 0 HB VAL A 49 -12.454 -2.618 -9.241 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -11.822 -1.974 -11.563 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -10.677 -1.339 -10.358 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -10.242 -2.761 -11.335 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -12.966 -4.074 -11.235 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -11.438 -4.944 -10.965 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -12.740 -5.037 -9.756 1.00 0.00 H new ATOM 805 N GLN A 50 -10.449 -1.683 -7.143 1.00 0.00 N ATOM 806 CA GLN A 50 -9.799 -0.548 -6.507 1.00 0.00 C ATOM 807 C GLN A 50 -8.568 -1.015 -5.715 1.00 0.00 C ATOM 808 O GLN A 50 -7.522 -0.353 -5.740 1.00 0.00 O ATOM 809 CB GLN A 50 -10.815 0.192 -5.619 1.00 0.00 C ATOM 810 CG GLN A 50 -10.933 1.690 -5.900 1.00 0.00 C ATOM 811 CD GLN A 50 -9.602 2.410 -5.890 1.00 0.00 C ATOM 812 OE1 GLN A 50 -8.948 2.562 -6.918 1.00 0.00 O ATOM 813 NE2 GLN A 50 -9.128 2.821 -4.733 1.00 0.00 N ATOM 0 H GLN A 50 -11.382 -1.880 -6.781 1.00 0.00 H new ATOM 0 HA GLN A 50 -9.445 0.150 -7.265 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -11.795 -0.267 -5.750 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -10.535 0.052 -4.575 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -11.408 1.834 -6.870 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -11.588 2.142 -5.155 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -9.676 2.692 -3.882 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -8.213 3.269 -4.687 1.00 0.00 H new ATOM 822 N VAL A 51 -8.684 -2.155 -5.026 1.00 0.00 N ATOM 823 CA VAL A 51 -7.575 -2.779 -4.310 1.00 0.00 C ATOM 824 C VAL A 51 -6.502 -3.196 -5.327 1.00 0.00 C ATOM 825 O VAL A 51 -5.317 -2.959 -5.093 1.00 0.00 O ATOM 826 CB VAL A 51 -8.069 -3.954 -3.427 1.00 0.00 C ATOM 827 CG1 VAL A 51 -6.944 -4.513 -2.543 1.00 0.00 C ATOM 828 CG2 VAL A 51 -9.247 -3.555 -2.517 1.00 0.00 C ATOM 0 H VAL A 51 -9.560 -2.672 -4.951 1.00 0.00 H new ATOM 0 HA VAL A 51 -7.125 -2.066 -3.619 1.00 0.00 H new ATOM 0 HB VAL A 51 -8.405 -4.719 -4.126 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -7.330 -5.335 -1.939 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -6.132 -4.876 -3.173 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -6.571 -3.726 -1.888 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -9.553 -4.414 -1.921 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -8.938 -2.746 -1.855 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -10.084 -3.222 -3.131 1.00 0.00 H new ATOM 838 N LYS A 52 -6.905 -3.703 -6.505 1.00 0.00 N ATOM 839 CA LYS A 52 -6.045 -4.088 -7.634 1.00 0.00 C ATOM 840 C LYS A 52 -5.163 -2.942 -8.143 1.00 0.00 C ATOM 841 O LYS A 52 -4.315 -3.179 -9.005 1.00 0.00 O ATOM 842 CB LYS A 52 -6.904 -4.651 -8.784 1.00 0.00 C ATOM 843 CG LYS A 52 -6.182 -5.730 -9.600 1.00 0.00 C ATOM 844 CD LYS A 52 -6.927 -6.074 -10.898 1.00 0.00 C ATOM 845 CE LYS A 52 -6.614 -4.997 -11.941 1.00 0.00 C ATOM 846 NZ LYS A 52 -7.000 -5.372 -13.316 1.00 0.00 N ATOM 0 H LYS A 52 -7.892 -3.863 -6.704 1.00 0.00 H new ATOM 0 HA LYS A 52 -5.368 -4.858 -7.263 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -7.823 -5.069 -8.373 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -7.193 -3.835 -9.447 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -5.176 -5.388 -9.841 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -6.076 -6.630 -8.995 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -6.619 -7.054 -11.262 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -8.001 -6.124 -10.716 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -7.130 -4.077 -11.666 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -5.546 -4.782 -11.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -6.759 -4.598 -13.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -6.489 -6.233 -13.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -8.024 -5.550 -13.353 1.00 0.00 H new ATOM 860 N ILE A 53 -5.345 -1.710 -7.660 1.00 0.00 N ATOM 861 CA ILE A 53 -4.540 -0.564 -8.053 1.00 0.00 C ATOM 862 C ILE A 53 -3.762 -0.007 -6.859 1.00 0.00 C ATOM 863 O ILE A 53 -2.670 0.518 -7.067 1.00 0.00 O ATOM 864 CB ILE A 53 -5.431 0.521 -8.663 1.00 0.00 C ATOM 865 CG1 ILE A 53 -6.240 0.028 -9.885 1.00 0.00 C ATOM 866 CG2 ILE A 53 -4.588 1.732 -9.100 1.00 0.00 C ATOM 867 CD1 ILE A 53 -7.651 0.610 -9.890 1.00 0.00 C ATOM 0 H ILE A 53 -6.067 -1.484 -6.976 1.00 0.00 H new ATOM 0 HA ILE A 53 -3.819 -0.892 -8.802 1.00 0.00 H new ATOM 0 HB ILE A 53 -6.135 0.800 -7.879 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -5.725 0.311 -10.803 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -6.294 -1.061 -9.873 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -5.239 2.492 -9.531 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -4.070 2.146 -8.235 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -3.857 1.417 -9.844 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -8.193 0.243 -10.762 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -8.174 0.305 -8.983 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -7.596 1.698 -9.928 1.00 0.00 H new ATOM 879 N TRP A 54 -4.261 -0.122 -5.622 1.00 0.00 N ATOM 880 CA TRP A 54 -3.619 0.504 -4.464 1.00 0.00 C ATOM 881 C TRP A 54 -2.160 0.054 -4.364 1.00 0.00 C ATOM 882 O TRP A 54 -1.269 0.889 -4.195 1.00 0.00 O ATOM 883 CB TRP A 54 -4.412 0.185 -3.192 1.00 0.00 C ATOM 884 CG TRP A 54 -3.863 0.722 -1.898 1.00 0.00 C ATOM 885 CD1 TRP A 54 -4.266 1.845 -1.256 1.00 0.00 C ATOM 886 CD2 TRP A 54 -2.856 0.119 -1.032 1.00 0.00 C ATOM 887 NE1 TRP A 54 -3.603 1.955 -0.044 1.00 0.00 N ATOM 888 CE2 TRP A 54 -2.735 0.905 0.153 1.00 0.00 C ATOM 889 CE3 TRP A 54 -2.047 -1.032 -1.119 1.00 0.00 C ATOM 890 CZ2 TRP A 54 -1.883 0.544 1.208 1.00 0.00 C ATOM 891 CZ3 TRP A 54 -1.188 -1.401 -0.069 1.00 0.00 C ATOM 892 CH2 TRP A 54 -1.125 -0.634 1.104 1.00 0.00 C ATOM 0 H TRP A 54 -5.109 -0.644 -5.399 1.00 0.00 H new ATOM 0 HA TRP A 54 -3.616 1.587 -4.586 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -5.424 0.570 -3.317 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -4.491 -0.899 -3.104 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -4.994 2.548 -1.632 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -3.741 2.718 0.619 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -2.088 -1.642 -2.009 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 -1.811 1.164 2.089 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -0.571 -2.282 -0.166 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -0.496 -0.948 1.924 1.00 0.00 H new ATOM 903 N PHE A 55 -1.905 -1.242 -4.565 1.00 0.00 N ATOM 904 CA PHE A 55 -0.535 -1.766 -4.554 1.00 0.00 C ATOM 905 C PHE A 55 0.153 -1.532 -5.901 1.00 0.00 C ATOM 906 O PHE A 55 1.369 -1.360 -5.949 1.00 0.00 O ATOM 907 CB PHE A 55 -0.492 -3.254 -4.181 1.00 0.00 C ATOM 908 CG PHE A 55 -1.206 -4.165 -5.157 1.00 0.00 C ATOM 909 CD1 PHE A 55 -0.549 -4.630 -6.312 1.00 0.00 C ATOM 910 CD2 PHE A 55 -2.545 -4.516 -4.926 1.00 0.00 C ATOM 911 CE1 PHE A 55 -1.250 -5.388 -7.264 1.00 0.00 C ATOM 912 CE2 PHE A 55 -3.233 -5.308 -5.855 1.00 0.00 C ATOM 913 CZ PHE A 55 -2.598 -5.712 -7.041 1.00 0.00 C ATOM 0 H PHE A 55 -2.624 -1.945 -4.736 1.00 0.00 H new ATOM 0 HA PHE A 55 0.010 -1.218 -3.785 1.00 0.00 H new ATOM 0 HB2 PHE A 55 0.549 -3.567 -4.106 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -0.935 -3.381 -3.193 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.496 -4.403 -6.466 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -3.046 -4.175 -4.032 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -0.754 -5.720 -8.164 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -4.252 -5.608 -5.659 1.00 0.00 H new ATOM 0 HZ PHE A 55 -3.147 -6.273 -7.783 1.00 0.00 H new ATOM 923 N GLN A 56 -0.607 -1.478 -6.999 1.00 0.00 N ATOM 924 CA GLN A 56 -0.119 -1.190 -8.346 1.00 0.00 C ATOM 925 C GLN A 56 0.609 0.153 -8.368 1.00 0.00 C ATOM 926 O GLN A 56 1.674 0.276 -8.977 1.00 0.00 O ATOM 927 CB GLN A 56 -1.294 -1.236 -9.328 1.00 0.00 C ATOM 928 CG GLN A 56 -0.916 -1.516 -10.785 1.00 0.00 C ATOM 929 CD GLN A 56 -0.948 -3.010 -11.018 1.00 0.00 C ATOM 930 OE1 GLN A 56 0.076 -3.647 -11.262 1.00 0.00 O ATOM 931 NE2 GLN A 56 -2.112 -3.604 -10.823 1.00 0.00 N ATOM 0 H GLN A 56 -1.614 -1.640 -6.971 1.00 0.00 H new ATOM 0 HA GLN A 56 0.604 -1.945 -8.654 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -1.993 -2.004 -8.997 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -1.822 -0.283 -9.283 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -1.611 -1.014 -11.458 1.00 0.00 H new ATOM 0 HG3 GLN A 56 0.077 -1.122 -11.000 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -2.942 -3.046 -10.623 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -2.181 -4.620 -10.873 1.00 0.00 H new ATOM 940 N ASN A 57 0.092 1.132 -7.622 1.00 0.00 N ATOM 941 CA ASN A 57 0.685 2.459 -7.456 1.00 0.00 C ATOM 942 C ASN A 57 1.989 2.434 -6.644 1.00 0.00 C ATOM 943 O ASN A 57 2.633 3.469 -6.456 1.00 0.00 O ATOM 944 CB ASN A 57 -0.283 3.404 -6.730 1.00 0.00 C ATOM 945 CG ASN A 57 -1.662 3.608 -7.333 1.00 0.00 C ATOM 946 OD1 ASN A 57 -1.850 3.581 -8.545 1.00 0.00 O ATOM 947 ND2 ASN A 57 -2.636 3.935 -6.504 1.00 0.00 N ATOM 0 H ASN A 57 -0.778 1.019 -7.101 1.00 0.00 H new ATOM 0 HA ASN A 57 0.898 2.809 -8.466 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -0.414 3.033 -5.714 1.00 0.00 H new ATOM 0 HB3 ASN A 57 0.196 4.380 -6.654 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -3.559 4.169 -6.869 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -2.465 3.953 -5.499 1.00 0.00 H new ATOM 954 N ARG A 58 2.376 1.274 -6.113 1.00 0.00 N ATOM 955 CA ARG A 58 3.606 1.044 -5.370 1.00 0.00 C ATOM 956 C ARG A 58 4.516 0.089 -6.151 1.00 0.00 C ATOM 957 O ARG A 58 5.585 -0.247 -5.646 1.00 0.00 O ATOM 958 CB ARG A 58 3.231 0.499 -3.973 1.00 0.00 C ATOM 959 CG ARG A 58 4.187 0.895 -2.839 1.00 0.00 C ATOM 960 CD ARG A 58 4.005 2.344 -2.379 1.00 0.00 C ATOM 961 NE ARG A 58 4.704 2.617 -1.109 1.00 0.00 N ATOM 962 CZ ARG A 58 4.275 3.433 -0.133 1.00 0.00 C ATOM 963 NH1 ARG A 58 3.233 4.233 -0.331 1.00 0.00 N ATOM 964 NH2 ARG A 58 4.897 3.455 1.037 1.00 0.00 N ATOM 0 H ARG A 58 1.809 0.430 -6.196 1.00 0.00 H new ATOM 0 HA ARG A 58 4.166 1.970 -5.238 1.00 0.00 H new ATOM 0 HB2 ARG A 58 2.230 0.848 -3.721 1.00 0.00 H new ATOM 0 HB3 ARG A 58 3.185 -0.589 -4.025 1.00 0.00 H new ATOM 0 HG2 ARG A 58 4.031 0.228 -1.991 1.00 0.00 H new ATOM 0 HG3 ARG A 58 5.215 0.752 -3.172 1.00 0.00 H new ATOM 0 HD2 ARG A 58 4.379 3.018 -3.150 1.00 0.00 H new ATOM 0 HD3 ARG A 58 2.942 2.555 -2.260 1.00 0.00 H new ATOM 0 HE ARG A 58 5.594 2.143 -0.959 1.00 0.00 H new ATOM 0 HH11 ARG A 58 2.752 4.231 -1.230 1.00 0.00 H new ATOM 0 HH12 ARG A 58 2.914 4.850 0.416 1.00 0.00 H new ATOM 0 HH21 ARG A 58 5.703 2.851 1.197 1.00 0.00 H new ATOM 0 HH22 ARG A 58 4.569 4.076 1.777 1.00 0.00 H new