USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 450 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 24 LYS NZ :NH3+ -174:sc= 1.3 (180deg=0) USER MOD Set 1.2: A 27 HIS : no HE2:sc= 1.07 K(o=2.4,f=-7.7!) USER MOD Set 2.1: A 15 THR OG1 : rot 180:sc= -0.354 USER MOD Set 2.2: A 18 GLN : amide:sc= 1.25 K(o=0.9,f=-7.1!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc= -0.35 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -0.0284 X(o=-0.028,f=0) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,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 K(o=0,f=-1.1) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.245 X(o=-0.25,f=-0.25) USER MOD Single : A 57 ASN : amide:sc= 0.542 K(o=0.54,f=0) USER MOD Single : A 61 LYS NZ :NH3+ -123:sc= 0.576 (180deg=0.252) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 189 N ALA A 13 -4.014 -12.016 1.567 1.00 54.34 N ATOM 190 CA ALA A 13 -4.597 -12.455 0.309 1.00 73.33 C ATOM 191 C ALA A 13 -5.311 -11.278 -0.366 1.00 72.14 C ATOM 192 O ALA A 13 -6.406 -10.892 0.052 1.00 21.32 O ATOM 193 CB ALA A 13 -5.554 -13.625 0.566 1.00 22.14 C ATOM 0 HA ALA A 13 -3.814 -12.803 -0.364 1.00 73.33 H new ATOM 0 HB1 ALA A 13 -5.990 -13.953 -0.378 1.00 22.14 H new ATOM 0 HB2 ALA A 13 -5.005 -14.451 1.018 1.00 22.14 H new ATOM 0 HB3 ALA A 13 -6.348 -13.304 1.240 1.00 22.14 H new ATOM 199 N PHE A 14 -4.645 -10.704 -1.367 1.00 35.53 N ATOM 200 CA PHE A 14 -5.164 -9.728 -2.320 1.00 1.10 C ATOM 201 C PHE A 14 -4.933 -10.311 -3.718 1.00 42.12 C ATOM 202 O PHE A 14 -3.839 -10.829 -3.982 1.00 22.13 O ATOM 203 CB PHE A 14 -4.399 -8.396 -2.195 1.00 11.32 C ATOM 204 CG PHE A 14 -4.779 -7.430 -1.079 1.00 40.21 C ATOM 205 CD1 PHE A 14 -4.830 -7.834 0.270 1.00 71.34 C ATOM 206 CD2 PHE A 14 -5.030 -6.080 -1.390 1.00 0.02 C ATOM 207 CE1 PHE A 14 -5.074 -6.907 1.295 1.00 75.13 C ATOM 208 CE2 PHE A 14 -5.310 -5.159 -0.367 1.00 4.20 C ATOM 209 CZ PHE A 14 -5.301 -5.561 0.976 1.00 24.30 C ATOM 0 H PHE A 14 -3.665 -10.924 -1.544 1.00 35.53 H new ATOM 0 HA PHE A 14 -6.220 -9.533 -2.132 1.00 1.10 H new ATOM 0 HB2 PHE A 14 -3.341 -8.633 -2.080 1.00 11.32 H new ATOM 0 HB3 PHE A 14 -4.505 -7.865 -3.141 1.00 11.32 H new ATOM 0 HD1 PHE A 14 -4.679 -8.874 0.519 1.00 71.34 H new ATOM 0 HD2 PHE A 14 -5.007 -5.751 -2.419 1.00 0.02 H new ATOM 0 HE1 PHE A 14 -5.087 -7.229 2.326 1.00 75.13 H new ATOM 0 HE2 PHE A 14 -5.534 -4.133 -0.617 1.00 4.20 H new ATOM 0 HZ PHE A 14 -5.468 -4.838 1.760 1.00 24.30 H new ATOM 219 N THR A 15 -5.917 -10.251 -4.614 1.00 23.53 N ATOM 220 CA THR A 15 -5.714 -10.553 -6.025 1.00 23.22 C ATOM 221 C THR A 15 -5.021 -9.391 -6.740 1.00 22.34 C ATOM 222 O THR A 15 -4.882 -8.292 -6.196 1.00 4.32 O ATOM 223 CB THR A 15 -6.997 -10.978 -6.743 1.00 12.42 C ATOM 224 OG1 THR A 15 -8.012 -10.006 -6.785 1.00 14.14 O ATOM 225 CG2 THR A 15 -7.584 -12.252 -6.137 1.00 73.22 C ATOM 0 H THR A 15 -6.875 -9.992 -4.380 1.00 23.53 H new ATOM 0 HA THR A 15 -5.054 -11.419 -6.065 1.00 23.22 H new ATOM 0 HB THR A 15 -6.668 -11.144 -7.769 1.00 12.42 H new ATOM 0 HG1 THR A 15 -8.789 -10.365 -7.262 1.00 14.14 H new ATOM 0 HG21 THR A 15 -8.494 -12.524 -6.672 1.00 73.22 H new ATOM 0 HG22 THR A 15 -6.859 -13.062 -6.220 1.00 73.22 H new ATOM 0 HG23 THR A 15 -7.818 -12.081 -5.086 1.00 73.22 H new ATOM 233 N SER A 16 -4.585 -9.634 -7.973 1.00 40.05 N ATOM 234 CA SER A 16 -3.765 -8.699 -8.718 1.00 34.43 C ATOM 235 C SER A 16 -4.475 -7.412 -9.135 1.00 33.10 C ATOM 236 O SER A 16 -3.807 -6.393 -9.329 1.00 2.43 O ATOM 237 CB SER A 16 -3.142 -9.452 -9.875 1.00 12.34 C ATOM 238 OG SER A 16 -4.040 -9.911 -10.862 1.00 71.25 O ATOM 0 H SER A 16 -4.795 -10.493 -8.482 1.00 40.05 H new ATOM 0 HA SER A 16 -2.984 -8.321 -8.058 1.00 34.43 H new ATOM 0 HB2 SER A 16 -2.407 -8.804 -10.352 1.00 12.34 H new ATOM 0 HB3 SER A 16 -2.600 -10.310 -9.476 1.00 12.34 H new ATOM 0 HG SER A 16 -3.543 -10.381 -11.564 1.00 71.25 H new ATOM 244 N GLU A 17 -5.805 -7.454 -9.214 1.00 52.31 N ATOM 245 CA GLU A 17 -6.706 -6.334 -9.343 1.00 64.53 C ATOM 246 C GLU A 17 -6.559 -5.464 -8.101 1.00 2.12 C ATOM 247 O GLU A 17 -6.259 -4.278 -8.187 1.00 32.52 O ATOM 248 CB GLU A 17 -8.116 -6.935 -9.428 1.00 43.23 C ATOM 249 CG GLU A 17 -9.189 -5.870 -9.560 1.00 72.54 C ATOM 250 CD GLU A 17 -10.567 -6.519 -9.618 1.00 13.43 C ATOM 251 OE1 GLU A 17 -11.048 -6.960 -8.548 1.00 2.42 O ATOM 252 OE2 GLU A 17 -11.109 -6.642 -10.746 1.00 23.20 O ATOM 0 H GLU A 17 -6.307 -8.342 -9.186 1.00 52.31 H new ATOM 0 HA GLU A 17 -6.502 -5.719 -10.219 1.00 64.53 H new ATOM 0 HB2 GLU A 17 -8.170 -7.610 -10.282 1.00 43.23 H new ATOM 0 HB3 GLU A 17 -8.308 -7.533 -8.537 1.00 43.23 H new ATOM 0 HG2 GLU A 17 -9.137 -5.184 -8.715 1.00 72.54 H new ATOM 0 HG3 GLU A 17 -9.018 -5.280 -10.461 1.00 72.54 H new ATOM 259 N GLN A 18 -6.739 -6.073 -6.929 1.00 73.45 N ATOM 260 CA GLN A 18 -6.711 -5.390 -5.646 1.00 61.42 C ATOM 261 C GLN A 18 -5.314 -4.821 -5.403 1.00 44.02 C ATOM 262 O GLN A 18 -5.184 -3.735 -4.845 1.00 51.01 O ATOM 263 CB GLN A 18 -7.164 -6.348 -4.520 1.00 15.40 C ATOM 264 CG GLN A 18 -8.355 -7.248 -4.900 1.00 2.41 C ATOM 265 CD GLN A 18 -8.837 -8.149 -3.759 1.00 34.22 C ATOM 266 OE1 GLN A 18 -8.263 -9.201 -3.498 1.00 12.40 O ATOM 267 NE2 GLN A 18 -9.897 -7.816 -3.050 1.00 64.01 N ATOM 0 H GLN A 18 -6.911 -7.075 -6.849 1.00 73.45 H new ATOM 0 HA GLN A 18 -7.412 -4.555 -5.651 1.00 61.42 H new ATOM 0 HB2 GLN A 18 -6.322 -6.979 -4.234 1.00 15.40 H new ATOM 0 HB3 GLN A 18 -7.433 -5.759 -3.643 1.00 15.40 H new ATOM 0 HG2 GLN A 18 -9.183 -6.620 -5.229 1.00 2.41 H new ATOM 0 HG3 GLN A 18 -8.071 -7.871 -5.748 1.00 2.41 H new ATOM 0 HE21 GLN A 18 -10.391 -6.946 -3.249 1.00 64.01 H new ATOM 0 HE22 GLN A 18 -10.224 -8.428 -2.303 1.00 64.01 H new ATOM 276 N LEU A 19 -4.276 -5.508 -5.902 1.00 1.41 N ATOM 277 CA LEU A 19 -2.906 -5.026 -5.844 1.00 41.31 C ATOM 278 C LEU A 19 -2.618 -3.919 -6.861 1.00 32.10 C ATOM 279 O LEU A 19 -1.504 -3.398 -6.861 1.00 21.21 O ATOM 280 CB LEU A 19 -1.966 -6.196 -6.151 1.00 64.54 C ATOM 281 CG LEU A 19 -1.873 -7.298 -5.083 1.00 3.00 C ATOM 282 CD1 LEU A 19 -1.008 -8.445 -5.611 1.00 73.44 C ATOM 283 CD2 LEU A 19 -1.266 -6.788 -3.774 1.00 43.13 C ATOM 0 H LEU A 19 -4.373 -6.416 -6.357 1.00 1.41 H new ATOM 0 HA LEU A 19 -2.751 -4.616 -4.846 1.00 41.31 H new ATOM 0 HB2 LEU A 19 -2.285 -6.654 -7.087 1.00 64.54 H new ATOM 0 HB3 LEU A 19 -0.966 -5.796 -6.317 1.00 64.54 H new ATOM 0 HG LEU A 19 -2.888 -7.637 -4.875 1.00 3.00 H new ATOM 0 HD11 LEU A 19 -0.941 -9.228 -4.855 1.00 73.44 H new ATOM 0 HD12 LEU A 19 -1.457 -8.853 -6.516 1.00 73.44 H new ATOM 0 HD13 LEU A 19 -0.009 -8.073 -5.838 1.00 73.44 H new ATOM 0 HD21 LEU A 19 -1.222 -7.603 -3.052 1.00 43.13 H new ATOM 0 HD22 LEU A 19 -0.260 -6.414 -3.961 1.00 43.13 H new ATOM 0 HD23 LEU A 19 -1.884 -5.983 -3.376 1.00 43.13 H new ATOM 295 N LEU A 20 -3.495 -3.661 -7.829 1.00 71.51 N ATOM 296 CA LEU A 20 -3.286 -2.674 -8.890 1.00 63.14 C ATOM 297 C LEU A 20 -3.706 -1.308 -8.371 1.00 43.33 C ATOM 298 O LEU A 20 -2.889 -0.389 -8.337 1.00 22.53 O ATOM 299 CB LEU A 20 -4.078 -3.033 -10.163 1.00 42.04 C ATOM 300 CG LEU A 20 -3.457 -2.509 -11.475 1.00 52.24 C ATOM 301 CD1 LEU A 20 -4.358 -2.911 -12.643 1.00 34.12 C ATOM 302 CD2 LEU A 20 -3.234 -0.992 -11.530 1.00 15.21 C ATOM 0 H LEU A 20 -4.391 -4.142 -7.900 1.00 71.51 H new ATOM 0 HA LEU A 20 -2.231 -2.664 -9.162 1.00 63.14 H new ATOM 0 HB2 LEU A 20 -4.167 -4.118 -10.226 1.00 42.04 H new ATOM 0 HB3 LEU A 20 -5.089 -2.635 -10.071 1.00 42.04 H new ATOM 0 HG LEU A 20 -2.467 -2.961 -11.534 1.00 52.24 H new ATOM 0 HD11 LEU A 20 -3.929 -2.546 -13.576 1.00 34.12 H new ATOM 0 HD12 LEU A 20 -4.440 -3.997 -12.682 1.00 34.12 H new ATOM 0 HD13 LEU A 20 -5.348 -2.477 -12.505 1.00 34.12 H new ATOM 0 HD21 LEU A 20 -2.794 -0.723 -12.491 1.00 15.21 H new ATOM 0 HD22 LEU A 20 -4.189 -0.479 -11.412 1.00 15.21 H new ATOM 0 HD23 LEU A 20 -2.560 -0.694 -10.727 1.00 15.21 H new ATOM 314 N GLU A 21 -4.970 -1.197 -7.966 1.00 11.13 N ATOM 315 CA GLU A 21 -5.623 0.031 -7.521 1.00 41.32 C ATOM 316 C GLU A 21 -4.756 0.708 -6.454 1.00 64.54 C ATOM 317 O GLU A 21 -4.369 1.874 -6.568 1.00 20.23 O ATOM 318 CB GLU A 21 -7.035 -0.312 -7.004 1.00 71.11 C ATOM 319 CG GLU A 21 -7.868 -1.109 -8.035 1.00 73.42 C ATOM 320 CD GLU A 21 -9.307 -0.604 -8.169 1.00 4.42 C ATOM 321 OE1 GLU A 21 -9.470 0.574 -8.567 1.00 53.34 O ATOM 322 OE2 GLU A 21 -10.277 -1.373 -7.963 1.00 73.34 O ATOM 0 H GLU A 21 -5.597 -2.001 -7.938 1.00 11.13 H new ATOM 0 HA GLU A 21 -5.733 0.736 -8.345 1.00 41.32 H new ATOM 0 HB2 GLU A 21 -6.951 -0.891 -6.085 1.00 71.11 H new ATOM 0 HB3 GLU A 21 -7.560 0.610 -6.753 1.00 71.11 H new ATOM 0 HG2 GLU A 21 -7.379 -1.054 -9.008 1.00 73.42 H new ATOM 0 HG3 GLU A 21 -7.884 -2.160 -7.745 1.00 73.42 H new ATOM 329 N LEU A 22 -4.315 -0.113 -5.504 1.00 4.10 N ATOM 330 CA LEU A 22 -3.451 0.246 -4.393 1.00 72.35 C ATOM 331 C LEU A 22 -2.168 0.946 -4.825 1.00 44.04 C ATOM 332 O LEU A 22 -1.661 1.786 -4.083 1.00 23.53 O ATOM 333 CB LEU A 22 -3.097 -1.043 -3.634 1.00 35.22 C ATOM 334 CG LEU A 22 -3.909 -1.269 -2.351 1.00 4.43 C ATOM 335 CD1 LEU A 22 -5.416 -1.054 -2.509 1.00 12.14 C ATOM 336 CD2 LEU A 22 -3.683 -2.707 -1.888 1.00 4.04 C ATOM 0 H LEU A 22 -4.568 -1.101 -5.492 1.00 4.10 H new ATOM 0 HA LEU A 22 -3.991 0.955 -3.765 1.00 72.35 H new ATOM 0 HB2 LEU A 22 -3.247 -1.894 -4.299 1.00 35.22 H new ATOM 0 HB3 LEU A 22 -2.037 -1.020 -3.379 1.00 35.22 H new ATOM 0 HG LEU A 22 -3.560 -0.529 -1.631 1.00 4.43 H new ATOM 0 HD11 LEU A 22 -5.911 -1.235 -1.555 1.00 12.14 H new ATOM 0 HD12 LEU A 22 -5.606 -0.029 -2.828 1.00 12.14 H new ATOM 0 HD13 LEU A 22 -5.806 -1.745 -3.257 1.00 12.14 H new ATOM 0 HD21 LEU A 22 -4.252 -2.889 -0.976 1.00 4.04 H new ATOM 0 HD22 LEU A 22 -4.013 -3.396 -2.666 1.00 4.04 H new ATOM 0 HD23 LEU A 22 -2.622 -2.863 -1.691 1.00 4.04 H new ATOM 348 N ARG A 23 -1.598 0.609 -5.985 1.00 75.34 N ATOM 349 CA ARG A 23 -0.348 1.197 -6.458 1.00 35.10 C ATOM 350 C ARG A 23 -0.627 2.560 -7.067 1.00 61.43 C ATOM 351 O ARG A 23 0.273 3.401 -7.068 1.00 3.00 O ATOM 352 CB ARG A 23 0.310 0.286 -7.503 1.00 73.44 C ATOM 353 CG ARG A 23 0.785 -1.051 -6.917 1.00 40.34 C ATOM 354 CD ARG A 23 0.893 -2.133 -7.993 1.00 51.42 C ATOM 355 NE ARG A 23 1.964 -1.897 -8.968 1.00 15.42 N ATOM 356 CZ ARG A 23 2.229 -2.715 -9.992 1.00 74.11 C ATOM 357 NH1 ARG A 23 1.531 -3.830 -10.175 1.00 20.22 N ATOM 358 NH2 ARG A 23 3.211 -2.422 -10.828 1.00 11.11 N ATOM 0 H ARG A 23 -1.994 -0.082 -6.622 1.00 75.34 H new ATOM 0 HA ARG A 23 0.333 1.307 -5.614 1.00 35.10 H new ATOM 0 HB2 ARG A 23 -0.400 0.092 -8.307 1.00 73.44 H new ATOM 0 HB3 ARG A 23 1.160 0.805 -7.946 1.00 73.44 H new ATOM 0 HG2 ARG A 23 1.755 -0.915 -6.439 1.00 40.34 H new ATOM 0 HG3 ARG A 23 0.091 -1.376 -6.142 1.00 40.34 H new ATOM 0 HD2 ARG A 23 1.060 -3.096 -7.511 1.00 51.42 H new ATOM 0 HD3 ARG A 23 -0.058 -2.202 -8.522 1.00 51.42 H new ATOM 0 HE ARG A 23 2.539 -1.062 -8.858 1.00 15.42 H new ATOM 0 HH11 ARG A 23 0.780 -4.073 -9.529 1.00 20.22 H new ATOM 0 HH12 ARG A 23 1.746 -4.443 -10.961 1.00 20.22 H new ATOM 0 HH21 ARG A 23 3.762 -1.575 -10.690 1.00 11.11 H new ATOM 0 HH22 ARG A 23 3.417 -3.043 -11.611 1.00 11.11 H new ATOM 372 N LYS A 24 -1.834 2.793 -7.585 1.00 20.23 N ATOM 373 CA LYS A 24 -2.224 4.100 -8.077 1.00 34.32 C ATOM 374 C LYS A 24 -2.513 5.007 -6.888 1.00 13.34 C ATOM 375 O LYS A 24 -1.998 6.128 -6.850 1.00 52.01 O ATOM 376 CB LYS A 24 -3.407 3.969 -9.057 1.00 0.22 C ATOM 377 CG LYS A 24 -2.937 3.445 -10.429 1.00 2.24 C ATOM 378 CD LYS A 24 -2.240 4.549 -11.243 1.00 23.22 C ATOM 379 CE LYS A 24 -0.883 4.130 -11.825 1.00 4.12 C ATOM 380 NZ LYS A 24 -0.167 5.308 -12.359 1.00 13.14 N ATOM 0 H LYS A 24 -2.559 2.081 -7.672 1.00 20.23 H new ATOM 0 HA LYS A 24 -1.416 4.559 -8.646 1.00 34.32 H new ATOM 0 HB2 LYS A 24 -4.153 3.292 -8.642 1.00 0.22 H new ATOM 0 HB3 LYS A 24 -3.890 4.938 -9.181 1.00 0.22 H new ATOM 0 HG2 LYS A 24 -2.252 2.609 -10.286 1.00 2.24 H new ATOM 0 HG3 LYS A 24 -3.792 3.064 -10.987 1.00 2.24 H new ATOM 0 HD2 LYS A 24 -2.895 4.854 -12.059 1.00 23.22 H new ATOM 0 HD3 LYS A 24 -2.097 5.422 -10.606 1.00 23.22 H new ATOM 0 HE2 LYS A 24 -0.282 3.650 -11.053 1.00 4.12 H new ATOM 0 HE3 LYS A 24 -1.031 3.396 -12.617 1.00 4.12 H new ATOM 0 HZ1 LYS A 24 0.702 4.998 -12.840 1.00 13.14 H new ATOM 0 HZ2 LYS A 24 -0.778 5.808 -13.036 1.00 13.14 H new ATOM 0 HZ3 LYS A 24 0.080 5.948 -11.577 1.00 13.14 H new ATOM 394 N GLU A 25 -3.283 4.548 -5.897 1.00 64.31 N ATOM 395 CA GLU A 25 -3.543 5.341 -4.693 1.00 44.31 C ATOM 396 C GLU A 25 -2.271 5.601 -3.881 1.00 20.40 C ATOM 397 O GLU A 25 -2.180 6.617 -3.178 1.00 63.55 O ATOM 398 CB GLU A 25 -4.567 4.656 -3.795 1.00 51.41 C ATOM 399 CG GLU A 25 -5.998 4.713 -4.352 1.00 22.32 C ATOM 400 CD GLU A 25 -6.543 3.343 -4.755 1.00 72.11 C ATOM 401 OE1 GLU A 25 -6.345 2.390 -3.975 1.00 55.15 O ATOM 402 OE2 GLU A 25 -7.168 3.297 -5.844 1.00 53.31 O ATOM 0 H GLU A 25 -3.736 3.634 -5.905 1.00 64.31 H new ATOM 0 HA GLU A 25 -3.935 6.297 -5.039 1.00 44.31 H new ATOM 0 HB2 GLU A 25 -4.279 3.614 -3.657 1.00 51.41 H new ATOM 0 HB3 GLU A 25 -4.548 5.125 -2.811 1.00 51.41 H new ATOM 0 HG2 GLU A 25 -6.656 5.152 -3.602 1.00 22.32 H new ATOM 0 HG3 GLU A 25 -6.017 5.374 -5.219 1.00 22.32 H new ATOM 409 N PHE A 26 -1.258 4.737 -4.005 1.00 33.24 N ATOM 410 CA PHE A 26 0.022 4.939 -3.345 1.00 61.41 C ATOM 411 C PHE A 26 0.650 6.289 -3.720 1.00 11.33 C ATOM 412 O PHE A 26 1.393 6.856 -2.910 1.00 74.22 O ATOM 413 CB PHE A 26 0.987 3.783 -3.649 1.00 54.25 C ATOM 414 CG PHE A 26 2.239 3.873 -2.810 1.00 24.30 C ATOM 415 CD1 PHE A 26 2.168 3.642 -1.425 1.00 12.10 C ATOM 416 CD2 PHE A 26 3.452 4.278 -3.392 1.00 40.14 C ATOM 417 CE1 PHE A 26 3.295 3.867 -0.620 1.00 20.33 C ATOM 418 CE2 PHE A 26 4.585 4.487 -2.589 1.00 52.22 C ATOM 419 CZ PHE A 26 4.502 4.296 -1.200 1.00 3.32 C ATOM 0 H PHE A 26 -1.308 3.885 -4.564 1.00 33.24 H new ATOM 0 HA PHE A 26 -0.166 4.954 -2.271 1.00 61.41 H new ATOM 0 HB2 PHE A 26 0.489 2.832 -3.460 1.00 54.25 H new ATOM 0 HB3 PHE A 26 1.254 3.799 -4.706 1.00 54.25 H new ATOM 0 HD1 PHE A 26 1.248 3.292 -0.981 1.00 12.10 H new ATOM 0 HD2 PHE A 26 3.513 4.429 -4.460 1.00 40.14 H new ATOM 0 HE1 PHE A 26 3.235 3.710 0.447 1.00 20.33 H new ATOM 0 HE2 PHE A 26 5.518 4.794 -3.038 1.00 52.22 H new ATOM 0 HZ PHE A 26 5.365 4.479 -0.577 1.00 3.32 H new ATOM 429 N HIS A 27 0.337 6.837 -4.902 1.00 23.22 N ATOM 430 CA HIS A 27 0.835 8.131 -5.349 1.00 31.52 C ATOM 431 C HIS A 27 -0.257 9.209 -5.407 1.00 55.04 C ATOM 432 O HIS A 27 0.035 10.324 -5.838 1.00 2.14 O ATOM 433 CB HIS A 27 1.640 7.970 -6.644 1.00 23.20 C ATOM 434 CG HIS A 27 0.862 7.619 -7.887 1.00 12.12 C ATOM 435 ND1 HIS A 27 0.021 8.463 -8.578 1.00 44.32 N ATOM 436 CD2 HIS A 27 0.965 6.455 -8.603 1.00 40.33 C ATOM 437 CE1 HIS A 27 -0.357 7.828 -9.697 1.00 32.23 C ATOM 438 NE2 HIS A 27 0.198 6.604 -9.764 1.00 4.41 N ATOM 0 H HIS A 27 -0.277 6.383 -5.578 1.00 23.22 H new ATOM 0 HA HIS A 27 1.525 8.512 -4.596 1.00 31.52 H new ATOM 0 HB2 HIS A 27 2.175 8.901 -6.830 1.00 23.20 H new ATOM 0 HB3 HIS A 27 2.391 7.197 -6.483 1.00 23.20 H new ATOM 0 HD1 HIS A 27 -0.262 9.400 -8.291 1.00 44.32 H new ATOM 0 HD2 HIS A 27 1.535 5.581 -8.322 1.00 40.33 H new ATOM 0 HE1 HIS A 27 -1.018 8.243 -10.444 1.00 32.23 H new ATOM 446 N CYS A 28 -1.486 8.940 -4.950 1.00 74.54 N ATOM 447 CA CYS A 28 -2.512 9.971 -4.779 1.00 23.40 C ATOM 448 C CYS A 28 -2.240 10.845 -3.551 1.00 10.13 C ATOM 449 O CYS A 28 -2.182 12.072 -3.649 1.00 4.01 O ATOM 450 CB CYS A 28 -3.902 9.336 -4.620 1.00 13.30 C ATOM 451 SG CYS A 28 -4.533 8.754 -6.209 1.00 22.30 S ATOM 0 H CYS A 28 -1.795 8.003 -4.689 1.00 74.54 H new ATOM 0 HA CYS A 28 -2.482 10.592 -5.674 1.00 23.40 H new ATOM 0 HB2 CYS A 28 -3.847 8.503 -3.919 1.00 13.30 H new ATOM 0 HB3 CYS A 28 -4.592 10.065 -4.195 1.00 13.30 H new ATOM 0 HG CYS A 28 -5.707 8.221 -6.041 1.00 22.30 H new ATOM 457 N LYS A 29 -2.198 10.239 -2.360 1.00 43.33 N ATOM 458 CA LYS A 29 -2.456 10.959 -1.118 1.00 73.31 C ATOM 459 C LYS A 29 -1.492 10.526 -0.025 1.00 53.31 C ATOM 460 O LYS A 29 -1.258 9.335 0.174 1.00 52.05 O ATOM 461 CB LYS A 29 -3.927 10.728 -0.735 1.00 32.31 C ATOM 462 CG LYS A 29 -4.488 11.783 0.231 1.00 62.45 C ATOM 463 CD LYS A 29 -5.971 11.476 0.499 1.00 13.52 C ATOM 464 CE LYS A 29 -6.600 12.376 1.572 1.00 54.11 C ATOM 465 NZ LYS A 29 -6.874 13.749 1.092 1.00 65.12 N ATOM 0 H LYS A 29 -1.987 9.249 -2.234 1.00 43.33 H new ATOM 0 HA LYS A 29 -2.288 12.028 -1.252 1.00 73.31 H new ATOM 0 HB2 LYS A 29 -4.532 10.720 -1.642 1.00 32.31 H new ATOM 0 HB3 LYS A 29 -4.024 9.743 -0.279 1.00 32.31 H new ATOM 0 HG2 LYS A 29 -3.927 11.775 1.165 1.00 62.45 H new ATOM 0 HG3 LYS A 29 -4.381 12.780 -0.196 1.00 62.45 H new ATOM 0 HD2 LYS A 29 -6.530 11.587 -0.430 1.00 13.52 H new ATOM 0 HD3 LYS A 29 -6.068 10.435 0.807 1.00 13.52 H new ATOM 0 HE2 LYS A 29 -7.531 11.925 1.915 1.00 54.11 H new ATOM 0 HE3 LYS A 29 -5.933 12.425 2.433 1.00 54.11 H new ATOM 0 HZ1 LYS A 29 -7.298 14.307 1.860 1.00 65.12 H new ATOM 0 HZ2 LYS A 29 -5.985 14.195 0.790 1.00 65.12 H new ATOM 0 HZ3 LYS A 29 -7.533 13.711 0.288 1.00 65.12 H new ATOM 479 N LYS A 30 -0.993 11.513 0.721 1.00 61.54 N ATOM 480 CA LYS A 30 -0.070 11.380 1.850 1.00 61.31 C ATOM 481 C LYS A 30 -0.574 10.454 2.957 1.00 52.24 C ATOM 482 O LYS A 30 0.255 9.805 3.606 1.00 52.35 O ATOM 483 CB LYS A 30 0.276 12.776 2.405 1.00 4.43 C ATOM 484 CG LYS A 30 -0.962 13.669 2.577 1.00 65.11 C ATOM 485 CD LYS A 30 -0.701 14.979 3.325 1.00 61.21 C ATOM 486 CE LYS A 30 0.170 15.953 2.524 1.00 3.14 C ATOM 487 NZ LYS A 30 0.206 17.272 3.183 1.00 70.13 N ATOM 0 H LYS A 30 -1.238 12.487 0.542 1.00 61.54 H new ATOM 0 HA LYS A 30 0.831 10.901 1.466 1.00 61.31 H new ATOM 0 HB2 LYS A 30 0.776 12.666 3.367 1.00 4.43 H new ATOM 0 HB3 LYS A 30 0.981 13.265 1.733 1.00 4.43 H new ATOM 0 HG2 LYS A 30 -1.366 13.902 1.592 1.00 65.11 H new ATOM 0 HG3 LYS A 30 -1.728 13.107 3.111 1.00 65.11 H new ATOM 0 HD2 LYS A 30 -1.653 15.456 3.557 1.00 61.21 H new ATOM 0 HD3 LYS A 30 -0.214 14.759 4.275 1.00 61.21 H new ATOM 0 HE2 LYS A 30 1.181 15.557 2.434 1.00 3.14 H new ATOM 0 HE3 LYS A 30 -0.223 16.055 1.513 1.00 3.14 H new ATOM 0 HZ1 LYS A 30 0.800 17.921 2.628 1.00 70.13 H new ATOM 0 HZ2 LYS A 30 -0.759 17.655 3.247 1.00 70.13 H new ATOM 0 HZ3 LYS A 30 0.602 17.172 4.139 1.00 70.13 H new ATOM 501 N TYR A 31 -1.884 10.400 3.194 1.00 50.33 N ATOM 502 CA TYR A 31 -2.513 9.521 4.164 1.00 65.23 C ATOM 503 C TYR A 31 -3.949 9.299 3.716 1.00 50.42 C ATOM 504 O TYR A 31 -4.520 10.160 3.044 1.00 41.45 O ATOM 505 CB TYR A 31 -2.471 10.162 5.564 1.00 21.51 C ATOM 506 CG TYR A 31 -3.027 11.574 5.695 1.00 74.04 C ATOM 507 CD1 TYR A 31 -4.419 11.791 5.751 1.00 53.52 C ATOM 508 CD2 TYR A 31 -2.148 12.674 5.771 1.00 53.33 C ATOM 509 CE1 TYR A 31 -4.931 13.096 5.848 1.00 54.23 C ATOM 510 CE2 TYR A 31 -2.656 13.980 5.906 1.00 51.15 C ATOM 511 CZ TYR A 31 -4.052 14.196 5.933 1.00 3.43 C ATOM 512 OH TYR A 31 -4.561 15.456 5.997 1.00 41.55 O ATOM 0 H TYR A 31 -2.553 10.988 2.697 1.00 50.33 H new ATOM 0 HA TYR A 31 -1.986 8.568 4.222 1.00 65.23 H new ATOM 0 HB2 TYR A 31 -3.021 9.516 6.249 1.00 21.51 H new ATOM 0 HB3 TYR A 31 -1.434 10.174 5.900 1.00 21.51 H new ATOM 0 HD1 TYR A 31 -5.095 10.950 5.719 1.00 53.52 H new ATOM 0 HD2 TYR A 31 -1.081 12.514 5.725 1.00 53.33 H new ATOM 0 HE1 TYR A 31 -5.999 13.257 5.857 1.00 54.23 H new ATOM 0 HE2 TYR A 31 -1.978 14.817 5.989 1.00 51.15 H new ATOM 0 HH TYR A 31 -3.827 16.103 6.053 1.00 41.55 H new ATOM 522 N LEU A 32 -4.563 8.191 4.138 1.00 2.24 N ATOM 523 CA LEU A 32 -6.002 8.002 3.999 1.00 3.33 C ATOM 524 C LEU A 32 -6.640 8.232 5.359 1.00 2.40 C ATOM 525 O LEU A 32 -6.237 7.645 6.371 1.00 73.04 O ATOM 526 CB LEU A 32 -6.368 6.634 3.387 1.00 34.31 C ATOM 527 CG LEU A 32 -6.287 6.687 1.844 1.00 31.04 C ATOM 528 CD1 LEU A 32 -4.865 6.423 1.381 1.00 54.11 C ATOM 529 CD2 LEU A 32 -7.193 5.680 1.132 1.00 35.04 C ATOM 0 H LEU A 32 -4.080 7.409 4.581 1.00 2.24 H new ATOM 0 HA LEU A 32 -6.397 8.728 3.288 1.00 3.33 H new ATOM 0 HB2 LEU A 32 -5.691 5.868 3.766 1.00 34.31 H new ATOM 0 HB3 LEU A 32 -7.375 6.350 3.694 1.00 34.31 H new ATOM 0 HG LEU A 32 -6.625 7.689 1.580 1.00 31.04 H new ATOM 0 HD11 LEU A 32 -4.823 6.463 0.293 1.00 54.11 H new ATOM 0 HD12 LEU A 32 -4.200 7.180 1.798 1.00 54.11 H new ATOM 0 HD13 LEU A 32 -4.549 5.436 1.720 1.00 54.11 H new ATOM 0 HD21 LEU A 32 -7.075 5.784 0.053 1.00 35.04 H new ATOM 0 HD22 LEU A 32 -6.918 4.668 1.431 1.00 35.04 H new ATOM 0 HD23 LEU A 32 -8.231 5.869 1.404 1.00 35.04 H new ATOM 541 N SER A 33 -7.638 9.103 5.379 1.00 50.33 N ATOM 542 CA SER A 33 -8.601 9.209 6.465 1.00 30.43 C ATOM 543 C SER A 33 -9.523 7.982 6.426 1.00 74.14 C ATOM 544 O SER A 33 -9.340 7.095 5.588 1.00 21.44 O ATOM 545 CB SER A 33 -9.341 10.541 6.326 1.00 14.13 C ATOM 546 OG SER A 33 -8.381 11.583 6.323 1.00 13.43 O ATOM 0 H SER A 33 -7.804 9.770 4.625 1.00 50.33 H new ATOM 0 HA SER A 33 -8.122 9.211 7.444 1.00 30.43 H new ATOM 0 HB2 SER A 33 -9.923 10.558 5.405 1.00 14.13 H new ATOM 0 HB3 SER A 33 -10.043 10.673 7.149 1.00 14.13 H new ATOM 0 HG SER A 33 -8.836 12.446 6.233 1.00 13.43 H new ATOM 552 N LEU A 34 -10.463 7.860 7.362 1.00 2.32 N ATOM 553 CA LEU A 34 -11.328 6.692 7.447 1.00 13.40 C ATOM 554 C LEU A 34 -12.243 6.643 6.225 1.00 31.02 C ATOM 555 O LEU A 34 -12.375 5.589 5.617 1.00 4.50 O ATOM 556 CB LEU A 34 -12.116 6.686 8.760 1.00 41.25 C ATOM 557 CG LEU A 34 -11.212 6.322 9.957 1.00 65.21 C ATOM 558 CD1 LEU A 34 -10.628 7.566 10.636 1.00 62.15 C ATOM 559 CD2 LEU A 34 -11.968 5.476 10.976 1.00 14.52 C ATOM 0 H LEU A 34 -10.643 8.565 8.077 1.00 2.32 H new ATOM 0 HA LEU A 34 -10.716 5.790 7.448 1.00 13.40 H new ATOM 0 HB2 LEU A 34 -12.561 7.667 8.923 1.00 41.25 H new ATOM 0 HB3 LEU A 34 -12.936 5.971 8.691 1.00 41.25 H new ATOM 0 HG LEU A 34 -10.382 5.738 9.559 1.00 65.21 H new ATOM 0 HD11 LEU A 34 -9.999 7.262 11.473 1.00 62.15 H new ATOM 0 HD12 LEU A 34 -10.030 8.126 9.917 1.00 62.15 H new ATOM 0 HD13 LEU A 34 -11.439 8.195 11.002 1.00 62.15 H new ATOM 0 HD21 LEU A 34 -11.308 5.234 11.809 1.00 14.52 H new ATOM 0 HD22 LEU A 34 -12.828 6.034 11.345 1.00 14.52 H new ATOM 0 HD23 LEU A 34 -12.309 4.555 10.503 1.00 14.52 H new ATOM 571 N THR A 35 -12.794 7.787 5.815 1.00 70.31 N ATOM 572 CA THR A 35 -13.608 7.925 4.613 1.00 23.11 C ATOM 573 C THR A 35 -12.862 7.426 3.379 1.00 14.51 C ATOM 574 O THR A 35 -13.356 6.568 2.652 1.00 55.35 O ATOM 575 CB THR A 35 -14.038 9.394 4.497 1.00 44.32 C ATOM 576 OG1 THR A 35 -15.047 9.646 5.462 1.00 1.52 O ATOM 577 CG2 THR A 35 -14.588 9.771 3.124 1.00 54.51 C ATOM 0 H THR A 35 -12.682 8.663 6.325 1.00 70.31 H new ATOM 0 HA THR A 35 -14.500 7.302 4.683 1.00 23.11 H new ATOM 0 HB THR A 35 -13.144 9.996 4.659 1.00 44.32 H new ATOM 0 HG1 THR A 35 -15.331 10.582 5.401 1.00 1.52 H new ATOM 0 HG21 THR A 35 -14.870 10.824 3.122 1.00 54.51 H new ATOM 0 HG22 THR A 35 -13.824 9.598 2.366 1.00 54.51 H new ATOM 0 HG23 THR A 35 -15.463 9.161 2.903 1.00 54.51 H new ATOM 585 N GLU A 36 -11.668 7.956 3.138 1.00 62.14 N ATOM 586 CA GLU A 36 -10.847 7.592 1.998 1.00 1.32 C ATOM 587 C GLU A 36 -10.683 6.068 1.991 1.00 13.31 C ATOM 588 O GLU A 36 -10.883 5.411 0.976 1.00 33.32 O ATOM 589 CB GLU A 36 -9.476 8.289 2.077 1.00 30.01 C ATOM 590 CG GLU A 36 -9.368 9.820 2.225 1.00 43.31 C ATOM 591 CD GLU A 36 -10.675 10.600 2.284 1.00 43.22 C ATOM 592 OE1 GLU A 36 -11.236 10.665 3.399 1.00 33.32 O ATOM 593 OE2 GLU A 36 -11.098 11.190 1.266 1.00 22.20 O ATOM 0 H GLU A 36 -11.241 8.660 3.740 1.00 62.14 H new ATOM 0 HA GLU A 36 -11.326 7.915 1.074 1.00 1.32 H new ATOM 0 HB2 GLU A 36 -8.943 7.849 2.920 1.00 30.01 H new ATOM 0 HB3 GLU A 36 -8.927 8.016 1.175 1.00 30.01 H new ATOM 0 HG2 GLU A 36 -8.804 10.034 3.133 1.00 43.31 H new ATOM 0 HG3 GLU A 36 -8.783 10.201 1.388 1.00 43.31 H new ATOM 600 N ARG A 37 -10.322 5.503 3.146 1.00 24.30 N ATOM 601 CA ARG A 37 -10.027 4.083 3.275 1.00 52.11 C ATOM 602 C ARG A 37 -11.276 3.216 3.125 1.00 24.03 C ATOM 603 O ARG A 37 -11.147 2.122 2.596 1.00 75.44 O ATOM 604 CB ARG A 37 -9.336 3.842 4.619 1.00 2.11 C ATOM 605 CG ARG A 37 -8.325 2.696 4.559 1.00 64.04 C ATOM 606 CD ARG A 37 -7.736 2.395 5.945 1.00 4.32 C ATOM 607 NE ARG A 37 -6.526 3.189 6.218 1.00 22.21 N ATOM 608 CZ ARG A 37 -6.443 4.441 6.672 1.00 54.51 C ATOM 609 NH1 ARG A 37 -7.520 5.117 7.064 1.00 14.14 N ATOM 610 NH2 ARG A 37 -5.259 5.034 6.707 1.00 63.04 N ATOM 0 H ARG A 37 -10.227 6.024 4.018 1.00 24.30 H new ATOM 0 HA ARG A 37 -9.360 3.790 2.464 1.00 52.11 H new ATOM 0 HB2 ARG A 37 -8.828 4.754 4.932 1.00 2.11 H new ATOM 0 HB3 ARG A 37 -10.088 3.620 5.376 1.00 2.11 H new ATOM 0 HG2 ARG A 37 -8.809 1.802 4.166 1.00 64.04 H new ATOM 0 HG3 ARG A 37 -7.522 2.953 3.869 1.00 64.04 H new ATOM 0 HD2 ARG A 37 -8.485 2.602 6.709 1.00 4.32 H new ATOM 0 HD3 ARG A 37 -7.496 1.334 6.014 1.00 4.32 H new ATOM 0 HE ARG A 37 -5.637 2.722 6.037 1.00 22.21 H new ATOM 0 HH11 ARG A 37 -8.440 4.679 7.022 1.00 14.14 H new ATOM 0 HH12 ARG A 37 -7.425 6.073 7.407 1.00 14.14 H new ATOM 0 HH21 ARG A 37 -4.429 4.534 6.390 1.00 63.04 H new ATOM 0 HH22 ARG A 37 -5.178 5.991 7.051 1.00 63.04 H new ATOM 624 N SER A 38 -12.444 3.674 3.578 1.00 60.33 N ATOM 625 CA SER A 38 -13.724 2.993 3.429 1.00 63.03 C ATOM 626 C SER A 38 -13.990 2.743 1.942 1.00 33.22 C ATOM 627 O SER A 38 -14.362 1.630 1.563 1.00 4.10 O ATOM 628 CB SER A 38 -14.812 3.851 4.101 1.00 72.32 C ATOM 629 OG SER A 38 -16.085 3.227 4.122 1.00 2.22 O ATOM 0 H SER A 38 -12.524 4.561 4.076 1.00 60.33 H new ATOM 0 HA SER A 38 -13.722 2.019 3.918 1.00 63.03 H new ATOM 0 HB2 SER A 38 -14.508 4.075 5.123 1.00 72.32 H new ATOM 0 HB3 SER A 38 -14.890 4.803 3.576 1.00 72.32 H new ATOM 0 HG SER A 38 -16.732 3.818 4.561 1.00 2.22 H new ATOM 635 N GLN A 39 -13.735 3.747 1.095 1.00 72.01 N ATOM 636 CA GLN A 39 -13.925 3.624 -0.342 1.00 41.22 C ATOM 637 C GLN A 39 -12.999 2.549 -0.908 1.00 42.54 C ATOM 638 O GLN A 39 -13.510 1.601 -1.493 1.00 41.31 O ATOM 639 CB GLN A 39 -13.724 4.979 -1.033 1.00 31.22 C ATOM 640 CG GLN A 39 -14.780 6.002 -0.592 1.00 72.33 C ATOM 641 CD GLN A 39 -14.437 7.396 -1.090 1.00 40.34 C ATOM 642 OE1 GLN A 39 -14.836 7.781 -2.188 1.00 60.04 O ATOM 643 NE2 GLN A 39 -13.683 8.144 -0.292 1.00 41.41 N ATOM 0 H GLN A 39 -13.393 4.661 1.392 1.00 72.01 H new ATOM 0 HA GLN A 39 -14.951 3.312 -0.539 1.00 41.22 H new ATOM 0 HB2 GLN A 39 -12.729 5.361 -0.804 1.00 31.22 H new ATOM 0 HB3 GLN A 39 -13.774 4.847 -2.114 1.00 31.22 H new ATOM 0 HG2 GLN A 39 -15.757 5.707 -0.974 1.00 72.33 H new ATOM 0 HG3 GLN A 39 -14.851 6.009 0.496 1.00 72.33 H new ATOM 0 HE21 GLN A 39 -13.377 7.779 0.610 1.00 41.41 H new ATOM 0 HE22 GLN A 39 -13.410 9.083 -0.581 1.00 41.41 H new ATOM 652 N ILE A 40 -11.678 2.635 -0.693 1.00 74.34 N ATOM 653 CA ILE A 40 -10.705 1.671 -1.247 1.00 31.23 C ATOM 654 C ILE A 40 -10.979 0.251 -0.734 1.00 12.30 C ATOM 655 O ILE A 40 -10.693 -0.741 -1.397 1.00 41.13 O ATOM 656 CB ILE A 40 -9.252 2.116 -0.918 1.00 75.01 C ATOM 657 CG1 ILE A 40 -8.933 3.575 -1.307 1.00 53.45 C ATOM 658 CG2 ILE A 40 -8.193 1.205 -1.565 1.00 72.42 C ATOM 659 CD1 ILE A 40 -9.483 3.968 -2.675 1.00 21.21 C ATOM 0 H ILE A 40 -11.251 3.372 -0.132 1.00 74.34 H new ATOM 0 HA ILE A 40 -10.820 1.655 -2.331 1.00 31.23 H new ATOM 0 HB ILE A 40 -9.203 2.033 0.168 1.00 75.01 H new ATOM 0 HG12 ILE A 40 -9.345 4.244 -0.551 1.00 53.45 H new ATOM 0 HG13 ILE A 40 -7.852 3.717 -1.303 1.00 53.45 H new ATOM 0 HG21 ILE A 40 -7.197 1.562 -1.303 1.00 72.42 H new ATOM 0 HG22 ILE A 40 -8.320 0.185 -1.203 1.00 72.42 H new ATOM 0 HG23 ILE A 40 -8.311 1.223 -2.648 1.00 72.42 H new ATOM 0 HD11 ILE A 40 -9.224 5.005 -2.887 1.00 21.21 H new ATOM 0 HD12 ILE A 40 -9.051 3.322 -3.440 1.00 21.21 H new ATOM 0 HD13 ILE A 40 -10.567 3.857 -2.677 1.00 21.21 H new ATOM 671 N ALA A 41 -11.554 0.161 0.458 1.00 2.23 N ATOM 672 CA ALA A 41 -11.895 -1.090 1.105 1.00 20.03 C ATOM 673 C ALA A 41 -13.051 -1.713 0.347 1.00 64.35 C ATOM 674 O ALA A 41 -12.913 -2.805 -0.201 1.00 23.41 O ATOM 675 CB ALA A 41 -12.219 -0.863 2.586 1.00 41.55 C ATOM 0 H ALA A 41 -11.801 0.981 1.013 1.00 2.23 H new ATOM 0 HA ALA A 41 -11.050 -1.778 1.082 1.00 20.03 H new ATOM 0 HB1 ALA A 41 -12.472 -1.815 3.053 1.00 41.55 H new ATOM 0 HB2 ALA A 41 -11.352 -0.433 3.086 1.00 41.55 H new ATOM 0 HB3 ALA A 41 -13.064 -0.180 2.673 1.00 41.55 H new ATOM 681 N HIS A 42 -14.186 -1.018 0.293 1.00 33.12 N ATOM 682 CA HIS A 42 -15.379 -1.562 -0.325 1.00 2.34 C ATOM 683 C HIS A 42 -15.223 -1.669 -1.844 1.00 44.34 C ATOM 684 O HIS A 42 -15.815 -2.565 -2.443 1.00 34.02 O ATOM 685 CB HIS A 42 -16.599 -0.727 0.073 1.00 13.11 C ATOM 686 CG HIS A 42 -17.851 -1.562 0.107 1.00 63.01 C ATOM 687 ND1 HIS A 42 -18.183 -2.440 1.112 1.00 33.01 N ATOM 688 CD2 HIS A 42 -18.842 -1.603 -0.836 1.00 33.12 C ATOM 689 CE1 HIS A 42 -19.362 -2.993 0.797 1.00 24.22 C ATOM 690 NE2 HIS A 42 -19.813 -2.505 -0.374 1.00 4.52 N ATOM 0 H HIS A 42 -14.298 -0.078 0.672 1.00 33.12 H new ATOM 0 HA HIS A 42 -15.532 -2.578 0.040 1.00 2.34 H new ATOM 0 HB2 HIS A 42 -16.432 -0.280 1.053 1.00 13.11 H new ATOM 0 HB3 HIS A 42 -16.726 0.093 -0.634 1.00 13.11 H new ATOM 0 HD2 HIS A 42 -18.871 -1.046 -1.761 1.00 33.12 H new ATOM 0 HE1 HIS A 42 -19.878 -3.727 1.398 1.00 24.22 H new ATOM 0 HE2 HIS A 42 -20.690 -2.744 -0.836 1.00 4.52 H new ATOM 698 N ALA A 43 -14.386 -0.830 -2.466 1.00 24.32 N ATOM 699 CA ALA A 43 -14.132 -0.884 -3.908 1.00 32.23 C ATOM 700 C ALA A 43 -13.448 -2.196 -4.304 1.00 51.53 C ATOM 701 O ALA A 43 -13.571 -2.653 -5.445 1.00 71.12 O ATOM 702 CB ALA A 43 -13.266 0.301 -4.346 1.00 61.35 C ATOM 0 H ALA A 43 -13.867 -0.096 -1.983 1.00 24.32 H new ATOM 0 HA ALA A 43 -15.096 -0.831 -4.414 1.00 32.23 H new ATOM 0 HB1 ALA A 43 -13.088 0.244 -5.420 1.00 61.35 H new ATOM 0 HB2 ALA A 43 -13.780 1.233 -4.112 1.00 61.35 H new ATOM 0 HB3 ALA A 43 -12.313 0.270 -3.818 1.00 61.35 H new ATOM 708 N LEU A 44 -12.744 -2.803 -3.347 1.00 42.42 N ATOM 709 CA LEU A 44 -12.023 -4.059 -3.476 1.00 53.23 C ATOM 710 C LEU A 44 -12.677 -5.153 -2.633 1.00 72.31 C ATOM 711 O LEU A 44 -12.127 -6.247 -2.542 1.00 44.43 O ATOM 712 CB LEU A 44 -10.566 -3.844 -3.036 1.00 35.14 C ATOM 713 CG LEU A 44 -9.815 -2.771 -3.838 1.00 52.33 C ATOM 714 CD1 LEU A 44 -8.410 -2.578 -3.276 1.00 64.22 C ATOM 715 CD2 LEU A 44 -9.746 -3.151 -5.315 1.00 22.34 C ATOM 0 H LEU A 44 -12.661 -2.405 -2.412 1.00 42.42 H new ATOM 0 HA LEU A 44 -12.050 -4.382 -4.517 1.00 53.23 H new ATOM 0 HB2 LEU A 44 -10.554 -3.567 -1.982 1.00 35.14 H new ATOM 0 HB3 LEU A 44 -10.029 -4.789 -3.124 1.00 35.14 H new ATOM 0 HG LEU A 44 -10.361 -1.832 -3.750 1.00 52.33 H new ATOM 0 HD11 LEU A 44 -7.889 -1.815 -3.854 1.00 64.22 H new ATOM 0 HD12 LEU A 44 -8.475 -2.264 -2.234 1.00 64.22 H new ATOM 0 HD13 LEU A 44 -7.861 -3.518 -3.338 1.00 64.22 H new ATOM 0 HD21 LEU A 44 -9.210 -2.378 -5.865 1.00 22.34 H new ATOM 0 HD22 LEU A 44 -9.223 -4.101 -5.422 1.00 22.34 H new ATOM 0 HD23 LEU A 44 -10.756 -3.246 -5.714 1.00 22.34 H new ATOM 727 N LYS A 45 -13.822 -4.870 -1.999 1.00 40.53 N ATOM 728 CA LYS A 45 -14.540 -5.725 -1.055 1.00 21.11 C ATOM 729 C LYS A 45 -13.662 -6.334 0.045 1.00 51.22 C ATOM 730 O LYS A 45 -13.930 -7.428 0.544 1.00 3.13 O ATOM 731 CB LYS A 45 -15.329 -6.762 -1.856 1.00 55.53 C ATOM 732 CG LYS A 45 -16.720 -7.012 -1.250 1.00 71.03 C ATOM 733 CD LYS A 45 -16.963 -8.463 -0.828 1.00 44.52 C ATOM 734 CE LYS A 45 -16.801 -9.496 -1.953 1.00 41.52 C ATOM 735 NZ LYS A 45 -17.734 -9.299 -3.078 1.00 72.14 N ATOM 0 H LYS A 45 -14.299 -3.980 -2.143 1.00 40.53 H new ATOM 0 HA LYS A 45 -15.232 -5.106 -0.484 1.00 21.11 H new ATOM 0 HB2 LYS A 45 -15.437 -6.421 -2.886 1.00 55.53 H new ATOM 0 HB3 LYS A 45 -14.772 -7.698 -1.887 1.00 55.53 H new ATOM 0 HG2 LYS A 45 -16.848 -6.365 -0.382 1.00 71.03 H new ATOM 0 HG3 LYS A 45 -17.479 -6.724 -1.977 1.00 71.03 H new ATOM 0 HD2 LYS A 45 -16.273 -8.713 -0.022 1.00 44.52 H new ATOM 0 HD3 LYS A 45 -17.971 -8.545 -0.421 1.00 44.52 H new ATOM 0 HE2 LYS A 45 -15.779 -9.453 -2.329 1.00 41.52 H new ATOM 0 HE3 LYS A 45 -16.948 -10.494 -1.541 1.00 41.52 H new ATOM 0 HZ1 LYS A 45 -17.568 -10.030 -3.799 1.00 72.14 H new ATOM 0 HZ2 LYS A 45 -18.713 -9.368 -2.733 1.00 72.14 H new ATOM 0 HZ3 LYS A 45 -17.580 -8.359 -3.496 1.00 72.14 H new ATOM 749 N LEU A 46 -12.606 -5.623 0.413 1.00 42.33 N ATOM 750 CA LEU A 46 -11.735 -5.885 1.555 1.00 61.03 C ATOM 751 C LEU A 46 -12.204 -5.037 2.740 1.00 32.42 C ATOM 752 O LEU A 46 -13.072 -4.178 2.597 1.00 15.54 O ATOM 753 CB LEU A 46 -10.294 -5.515 1.166 1.00 20.41 C ATOM 754 CG LEU A 46 -9.603 -6.588 0.301 1.00 13.32 C ATOM 755 CD1 LEU A 46 -8.488 -5.917 -0.495 1.00 35.24 C ATOM 756 CD2 LEU A 46 -8.989 -7.715 1.149 1.00 51.23 C ATOM 0 H LEU A 46 -12.315 -4.796 -0.109 1.00 42.33 H new ATOM 0 HA LEU A 46 -11.772 -6.937 1.837 1.00 61.03 H new ATOM 0 HB2 LEU A 46 -10.303 -4.570 0.623 1.00 20.41 H new ATOM 0 HB3 LEU A 46 -9.709 -5.356 2.072 1.00 20.41 H new ATOM 0 HG LEU A 46 -10.355 -7.033 -0.350 1.00 13.32 H new ATOM 0 HD11 LEU A 46 -7.986 -6.660 -1.115 1.00 35.24 H new ATOM 0 HD12 LEU A 46 -8.912 -5.140 -1.132 1.00 35.24 H new ATOM 0 HD13 LEU A 46 -7.769 -5.471 0.192 1.00 35.24 H new ATOM 0 HD21 LEU A 46 -8.514 -8.446 0.494 1.00 51.23 H new ATOM 0 HD22 LEU A 46 -8.244 -7.296 1.826 1.00 51.23 H new ATOM 0 HD23 LEU A 46 -9.773 -8.203 1.729 1.00 51.23 H new ATOM 768 N SER A 47 -11.637 -5.256 3.927 1.00 43.35 N ATOM 769 CA SER A 47 -11.787 -4.345 5.057 1.00 60.44 C ATOM 770 C SER A 47 -10.803 -3.189 4.966 1.00 40.21 C ATOM 771 O SER A 47 -9.707 -3.333 4.421 1.00 44.25 O ATOM 772 CB SER A 47 -11.544 -5.091 6.374 1.00 41.31 C ATOM 773 OG SER A 47 -12.673 -5.884 6.681 1.00 63.12 O ATOM 0 H SER A 47 -11.060 -6.072 4.130 1.00 43.35 H new ATOM 0 HA SER A 47 -12.803 -3.952 5.029 1.00 60.44 H new ATOM 0 HB2 SER A 47 -10.657 -5.719 6.290 1.00 41.31 H new ATOM 0 HB3 SER A 47 -11.356 -4.380 7.178 1.00 41.31 H new ATOM 0 HG SER A 47 -12.518 -6.363 7.522 1.00 63.12 H new ATOM 779 N GLU A 48 -11.138 -2.083 5.638 1.00 75.44 N ATOM 780 CA GLU A 48 -10.254 -0.934 5.802 1.00 24.10 C ATOM 781 C GLU A 48 -8.909 -1.392 6.356 1.00 43.23 C ATOM 782 O GLU A 48 -7.867 -0.986 5.856 1.00 60.21 O ATOM 783 CB GLU A 48 -10.873 0.094 6.759 1.00 73.13 C ATOM 784 CG GLU A 48 -12.110 0.796 6.192 1.00 52.12 C ATOM 785 CD GLU A 48 -12.718 1.753 7.221 1.00 64.45 C ATOM 786 OE1 GLU A 48 -12.009 2.677 7.671 1.00 32.24 O ATOM 787 OE2 GLU A 48 -13.886 1.531 7.619 1.00 55.21 O ATOM 0 H GLU A 48 -12.045 -1.963 6.088 1.00 75.44 H new ATOM 0 HA GLU A 48 -10.112 -0.468 4.827 1.00 24.10 H new ATOM 0 HB2 GLU A 48 -11.144 -0.406 7.689 1.00 73.13 H new ATOM 0 HB3 GLU A 48 -10.122 0.844 7.007 1.00 73.13 H new ATOM 0 HG2 GLU A 48 -11.839 1.348 5.292 1.00 52.12 H new ATOM 0 HG3 GLU A 48 -12.852 0.053 5.898 1.00 52.12 H new ATOM 794 N VAL A 49 -8.915 -2.252 7.375 1.00 42.34 N ATOM 795 CA VAL A 49 -7.693 -2.698 8.028 1.00 51.55 C ATOM 796 C VAL A 49 -6.797 -3.516 7.081 1.00 63.42 C ATOM 797 O VAL A 49 -5.581 -3.336 7.119 1.00 12.41 O ATOM 798 CB VAL A 49 -8.046 -3.444 9.320 1.00 43.53 C ATOM 799 CG1 VAL A 49 -6.777 -3.967 9.986 1.00 13.32 C ATOM 800 CG2 VAL A 49 -8.795 -2.544 10.315 1.00 71.01 C ATOM 0 H VAL A 49 -9.766 -2.655 7.767 1.00 42.34 H new ATOM 0 HA VAL A 49 -7.096 -1.827 8.299 1.00 51.55 H new ATOM 0 HB VAL A 49 -8.699 -4.273 9.046 1.00 43.53 H new ATOM 0 HG11 VAL A 49 -7.039 -4.495 10.903 1.00 13.32 H new ATOM 0 HG12 VAL A 49 -6.265 -4.649 9.308 1.00 13.32 H new ATOM 0 HG13 VAL A 49 -6.120 -3.131 10.224 1.00 13.32 H new ATOM 0 HG21 VAL A 49 -9.026 -3.112 11.216 1.00 71.01 H new ATOM 0 HG22 VAL A 49 -8.170 -1.690 10.574 1.00 71.01 H new ATOM 0 HG23 VAL A 49 -9.721 -2.191 9.861 1.00 71.01 H new ATOM 810 N GLN A 50 -7.356 -4.363 6.206 1.00 0.12 N ATOM 811 CA GLN A 50 -6.577 -5.087 5.200 1.00 74.04 C ATOM 812 C GLN A 50 -5.799 -4.069 4.357 1.00 21.24 C ATOM 813 O GLN A 50 -4.575 -4.126 4.249 1.00 61.04 O ATOM 814 CB GLN A 50 -7.507 -5.904 4.283 1.00 11.34 C ATOM 815 CG GLN A 50 -8.401 -6.957 4.954 1.00 3.43 C ATOM 816 CD GLN A 50 -7.794 -8.356 4.982 1.00 24.33 C ATOM 817 OE1 GLN A 50 -7.448 -8.916 3.949 1.00 51.34 O ATOM 818 NE2 GLN A 50 -7.676 -8.959 6.152 1.00 74.01 N ATOM 0 H GLN A 50 -8.356 -4.563 6.178 1.00 0.12 H new ATOM 0 HA GLN A 50 -5.892 -5.772 5.699 1.00 74.04 H new ATOM 0 HB2 GLN A 50 -8.150 -5.207 3.746 1.00 11.34 H new ATOM 0 HB3 GLN A 50 -6.891 -6.408 3.538 1.00 11.34 H new ATOM 0 HG2 GLN A 50 -8.612 -6.642 5.976 1.00 3.43 H new ATOM 0 HG3 GLN A 50 -9.356 -6.996 4.430 1.00 3.43 H new ATOM 0 HE21 GLN A 50 -7.968 -8.481 7.004 1.00 74.01 H new ATOM 0 HE22 GLN A 50 -7.293 -9.903 6.203 1.00 74.01 H new ATOM 827 N VAL A 51 -6.520 -3.104 3.783 1.00 11.22 N ATOM 828 CA VAL A 51 -5.959 -2.039 2.964 1.00 60.34 C ATOM 829 C VAL A 51 -4.936 -1.234 3.786 1.00 52.44 C ATOM 830 O VAL A 51 -3.871 -0.869 3.285 1.00 74.12 O ATOM 831 CB VAL A 51 -7.125 -1.192 2.405 1.00 62.13 C ATOM 832 CG1 VAL A 51 -6.622 -0.065 1.503 1.00 23.10 C ATOM 833 CG2 VAL A 51 -8.105 -2.046 1.582 1.00 72.11 C ATOM 0 H VAL A 51 -7.534 -3.044 3.880 1.00 11.22 H new ATOM 0 HA VAL A 51 -5.407 -2.433 2.111 1.00 60.34 H new ATOM 0 HB VAL A 51 -7.633 -0.775 3.274 1.00 62.13 H new ATOM 0 HG11 VAL A 51 -7.471 0.508 1.129 1.00 23.10 H new ATOM 0 HG12 VAL A 51 -5.964 0.591 2.073 1.00 23.10 H new ATOM 0 HG13 VAL A 51 -6.072 -0.489 0.663 1.00 23.10 H new ATOM 0 HG21 VAL A 51 -8.910 -1.415 1.206 1.00 72.11 H new ATOM 0 HG22 VAL A 51 -7.577 -2.499 0.743 1.00 72.11 H new ATOM 0 HG23 VAL A 51 -8.523 -2.830 2.213 1.00 72.11 H new ATOM 843 N LYS A 52 -5.204 -0.984 5.071 1.00 73.03 N ATOM 844 CA LYS A 52 -4.294 -0.290 5.974 1.00 12.32 C ATOM 845 C LYS A 52 -2.946 -0.996 6.045 1.00 42.15 C ATOM 846 O LYS A 52 -1.920 -0.321 5.954 1.00 62.31 O ATOM 847 CB LYS A 52 -4.949 -0.109 7.353 1.00 12.42 C ATOM 848 CG LYS A 52 -4.103 0.757 8.291 1.00 63.35 C ATOM 849 CD LYS A 52 -4.924 1.297 9.469 1.00 44.45 C ATOM 850 CE LYS A 52 -5.135 0.244 10.564 1.00 55.23 C ATOM 851 NZ LYS A 52 -4.035 0.236 11.548 1.00 4.54 N ATOM 0 H LYS A 52 -6.077 -1.265 5.517 1.00 73.03 H new ATOM 0 HA LYS A 52 -4.093 0.707 5.581 1.00 12.32 H new ATOM 0 HB2 LYS A 52 -5.931 0.347 7.229 1.00 12.42 H new ATOM 0 HB3 LYS A 52 -5.107 -1.087 7.809 1.00 12.42 H new ATOM 0 HG2 LYS A 52 -3.266 0.170 8.671 1.00 63.35 H new ATOM 0 HG3 LYS A 52 -3.679 1.591 7.731 1.00 63.35 H new ATOM 0 HD2 LYS A 52 -4.418 2.164 9.894 1.00 44.45 H new ATOM 0 HD3 LYS A 52 -5.893 1.640 9.106 1.00 44.45 H new ATOM 0 HE2 LYS A 52 -6.077 0.439 11.076 1.00 55.23 H new ATOM 0 HE3 LYS A 52 -5.218 -0.742 10.107 1.00 55.23 H new ATOM 0 HZ1 LYS A 52 -4.219 -0.490 12.269 1.00 4.54 H new ATOM 0 HZ2 LYS A 52 -3.139 0.025 11.065 1.00 4.54 H new ATOM 0 HZ3 LYS A 52 -3.971 1.168 12.004 1.00 4.54 H new ATOM 865 N ILE A 53 -2.934 -2.322 6.196 1.00 2.33 N ATOM 866 CA ILE A 53 -1.704 -3.102 6.283 1.00 62.55 C ATOM 867 C ILE A 53 -0.943 -3.036 4.955 1.00 2.22 C ATOM 868 O ILE A 53 0.288 -3.073 4.968 1.00 52.44 O ATOM 869 CB ILE A 53 -2.001 -4.559 6.702 1.00 12.40 C ATOM 870 CG1 ILE A 53 -2.633 -4.582 8.109 1.00 74.24 C ATOM 871 CG2 ILE A 53 -0.726 -5.428 6.715 1.00 41.14 C ATOM 872 CD1 ILE A 53 -3.356 -5.892 8.391 1.00 12.14 C ATOM 0 H ILE A 53 -3.782 -2.885 6.261 1.00 2.33 H new ATOM 0 HA ILE A 53 -1.068 -2.671 7.056 1.00 62.55 H new ATOM 0 HB ILE A 53 -2.691 -4.973 5.966 1.00 12.40 H new ATOM 0 HG12 ILE A 53 -1.856 -4.429 8.858 1.00 74.24 H new ATOM 0 HG13 ILE A 53 -3.335 -3.753 8.204 1.00 74.24 H new ATOM 0 HG21 ILE A 53 -0.981 -6.444 7.015 1.00 41.14 H new ATOM 0 HG22 ILE A 53 -0.286 -5.444 5.718 1.00 41.14 H new ATOM 0 HG23 ILE A 53 -0.008 -5.011 7.421 1.00 41.14 H new ATOM 0 HD11 ILE A 53 -3.785 -5.863 9.393 1.00 12.14 H new ATOM 0 HD12 ILE A 53 -4.152 -6.033 7.660 1.00 12.14 H new ATOM 0 HD13 ILE A 53 -2.650 -6.719 8.323 1.00 12.14 H new ATOM 884 N TRP A 54 -1.623 -2.911 3.815 1.00 22.42 N ATOM 885 CA TRP A 54 -0.926 -2.778 2.547 1.00 14.34 C ATOM 886 C TRP A 54 -0.258 -1.410 2.439 1.00 14.24 C ATOM 887 O TRP A 54 0.955 -1.337 2.251 1.00 20.33 O ATOM 888 CB TRP A 54 -1.861 -3.067 1.375 1.00 35.41 C ATOM 889 CG TRP A 54 -1.129 -3.491 0.142 1.00 13.04 C ATOM 890 CD1 TRP A 54 -1.058 -4.762 -0.309 1.00 4.21 C ATOM 891 CD2 TRP A 54 -0.431 -2.671 -0.849 1.00 35.24 C ATOM 892 NE1 TRP A 54 -0.356 -4.791 -1.495 1.00 53.12 N ATOM 893 CE2 TRP A 54 0.020 -3.527 -1.899 1.00 35.14 C ATOM 894 CE3 TRP A 54 -0.215 -1.287 -1.019 1.00 62.34 C ATOM 895 CZ2 TRP A 54 0.648 -3.037 -3.055 1.00 22.22 C ATOM 896 CZ3 TRP A 54 0.439 -0.788 -2.160 1.00 42.14 C ATOM 897 CH2 TRP A 54 0.877 -1.657 -3.172 1.00 62.35 C ATOM 0 H TRP A 54 -2.641 -2.900 3.748 1.00 22.42 H new ATOM 0 HA TRP A 54 -0.133 -3.524 2.505 1.00 14.34 H new ATOM 0 HB2 TRP A 54 -2.565 -3.849 1.661 1.00 35.41 H new ATOM 0 HB3 TRP A 54 -2.448 -2.175 1.155 1.00 35.41 H new ATOM 0 HD1 TRP A 54 -1.485 -5.623 0.184 1.00 4.21 H new ATOM 0 HE1 TRP A 54 -0.141 -5.644 -2.011 1.00 53.12 H new ATOM 0 HE3 TRP A 54 -0.558 -0.599 -0.260 1.00 62.34 H new ATOM 0 HZ2 TRP A 54 0.950 -3.712 -3.842 1.00 22.22 H new ATOM 0 HZ3 TRP A 54 0.606 0.274 -2.259 1.00 42.14 H new ATOM 0 HH2 TRP A 54 1.389 -1.265 -4.038 1.00 62.35 H new ATOM 908 N PHE A 55 -1.023 -0.328 2.612 1.00 44.32 N ATOM 909 CA PHE A 55 -0.514 1.035 2.453 1.00 41.31 C ATOM 910 C PHE A 55 0.643 1.339 3.415 1.00 34.20 C ATOM 911 O PHE A 55 1.523 2.130 3.062 1.00 60.35 O ATOM 912 CB PHE A 55 -1.651 2.046 2.652 1.00 4.01 C ATOM 913 CG PHE A 55 -2.494 2.358 1.426 1.00 71.21 C ATOM 914 CD1 PHE A 55 -3.349 1.385 0.870 1.00 21.44 C ATOM 915 CD2 PHE A 55 -2.481 3.655 0.869 1.00 74.42 C ATOM 916 CE1 PHE A 55 -4.223 1.728 -0.175 1.00 24.42 C ATOM 917 CE2 PHE A 55 -3.328 3.972 -0.210 1.00 55.12 C ATOM 918 CZ PHE A 55 -4.224 3.017 -0.711 1.00 4.34 C ATOM 0 H PHE A 55 -2.010 -0.373 2.866 1.00 44.32 H new ATOM 0 HA PHE A 55 -0.122 1.122 1.440 1.00 41.31 H new ATOM 0 HB2 PHE A 55 -2.310 1.670 3.435 1.00 4.01 H new ATOM 0 HB3 PHE A 55 -1.220 2.978 3.018 1.00 4.01 H new ATOM 0 HD1 PHE A 55 -3.332 0.374 1.248 1.00 21.44 H new ATOM 0 HD2 PHE A 55 -1.819 4.407 1.272 1.00 74.42 H new ATOM 0 HE1 PHE A 55 -4.902 0.986 -0.568 1.00 24.42 H new ATOM 0 HE2 PHE A 55 -3.287 4.956 -0.654 1.00 55.12 H new ATOM 0 HZ PHE A 55 -4.909 3.276 -1.505 1.00 4.34 H new ATOM 928 N GLN A 56 0.658 0.753 4.623 1.00 75.53 N ATOM 929 CA GLN A 56 1.829 0.859 5.493 1.00 34.13 C ATOM 930 C GLN A 56 3.016 0.112 4.892 1.00 31.20 C ATOM 931 O GLN A 56 4.110 0.664 4.834 1.00 23.11 O ATOM 932 CB GLN A 56 1.555 0.396 6.939 1.00 2.42 C ATOM 933 CG GLN A 56 1.210 -1.083 7.064 1.00 4.42 C ATOM 934 CD GLN A 56 0.989 -1.614 8.469 1.00 64.52 C ATOM 935 OE1 GLN A 56 1.659 -2.541 8.904 1.00 13.00 O ATOM 936 NE2 GLN A 56 0.007 -1.135 9.203 1.00 62.45 N ATOM 0 H GLN A 56 -0.115 0.211 5.010 1.00 75.53 H new ATOM 0 HA GLN A 56 2.075 1.919 5.556 1.00 34.13 H new ATOM 0 HB2 GLN A 56 2.434 0.606 7.549 1.00 2.42 H new ATOM 0 HB3 GLN A 56 0.735 0.985 7.348 1.00 2.42 H new ATOM 0 HG2 GLN A 56 0.308 -1.272 6.483 1.00 4.42 H new ATOM 0 HG3 GLN A 56 2.012 -1.660 6.604 1.00 4.42 H new ATOM 0 HE21 GLN A 56 -0.560 -0.362 8.854 1.00 62.45 H new ATOM 0 HE22 GLN A 56 -0.187 -1.536 10.121 1.00 62.45 H new ATOM 945 N ASN A 57 2.814 -1.134 4.452 1.00 40.34 N ATOM 946 CA ASN A 57 3.905 -2.030 4.113 1.00 31.22 C ATOM 947 C ASN A 57 4.617 -1.519 2.881 1.00 33.30 C ATOM 948 O ASN A 57 5.838 -1.652 2.766 1.00 12.32 O ATOM 949 CB ASN A 57 3.390 -3.460 3.877 1.00 63.45 C ATOM 950 CG ASN A 57 3.675 -4.281 5.119 1.00 11.33 C ATOM 951 OD1 ASN A 57 4.795 -4.778 5.249 1.00 1.32 O ATOM 952 ND2 ASN A 57 2.746 -4.344 6.065 1.00 53.41 N ATOM 0 H ASN A 57 1.888 -1.542 4.324 1.00 40.34 H new ATOM 0 HA ASN A 57 4.605 -2.059 4.948 1.00 31.22 H new ATOM 0 HB2 ASN A 57 2.320 -3.448 3.667 1.00 63.45 H new ATOM 0 HB3 ASN A 57 3.880 -3.902 3.009 1.00 63.45 H new ATOM 0 HD21 ASN A 57 2.946 -4.819 6.945 1.00 53.41 H new ATOM 0 HD22 ASN A 57 1.832 -3.917 5.912 1.00 53.41 H new ATOM 959 N GLU A 58 3.842 -0.930 1.980 1.00 55.21 N ATOM 960 CA GLU A 58 4.356 -0.334 0.771 1.00 40.34 C ATOM 961 C GLU A 58 5.089 0.943 1.143 1.00 74.52 C ATOM 962 O GLU A 58 6.257 1.066 0.793 1.00 60.35 O ATOM 963 CB GLU A 58 3.230 -0.103 -0.235 1.00 75.32 C ATOM 964 CG GLU A 58 3.757 0.131 -1.663 1.00 51.02 C ATOM 965 CD GLU A 58 4.379 -1.097 -2.348 1.00 42.35 C ATOM 966 OE1 GLU A 58 4.521 -2.191 -1.748 1.00 72.24 O ATOM 967 OE2 GLU A 58 4.797 -0.985 -3.527 1.00 22.54 O ATOM 0 H GLU A 58 2.829 -0.856 2.076 1.00 55.21 H new ATOM 0 HA GLU A 58 5.062 -1.004 0.280 1.00 40.34 H new ATOM 0 HB2 GLU A 58 2.563 -0.965 -0.234 1.00 75.32 H new ATOM 0 HB3 GLU A 58 2.639 0.758 0.077 1.00 75.32 H new ATOM 0 HG2 GLU A 58 2.935 0.492 -2.281 1.00 51.02 H new ATOM 0 HG3 GLU A 58 4.504 0.924 -1.631 1.00 51.02 H new ATOM 974 N ARG A 59 4.482 1.848 1.927 1.00 11.24 N ATOM 975 CA ARG A 59 5.180 3.072 2.328 1.00 13.12 C ATOM 976 C ARG A 59 6.492 2.745 3.023 1.00 41.13 C ATOM 977 O ARG A 59 7.467 3.457 2.837 1.00 42.24 O ATOM 978 CB ARG A 59 4.301 3.991 3.192 1.00 43.12 C ATOM 979 CG ARG A 59 4.880 5.420 3.237 1.00 41.14 C ATOM 980 CD ARG A 59 4.166 6.318 4.251 1.00 13.13 C ATOM 981 NE ARG A 59 4.918 7.562 4.488 1.00 74.14 N ATOM 982 CZ ARG A 59 4.832 8.363 5.557 1.00 34.23 C ATOM 983 NH1 ARG A 59 3.956 8.115 6.522 1.00 34.53 N ATOM 984 NH2 ARG A 59 5.634 9.414 5.682 1.00 31.23 N ATOM 0 H ARG A 59 3.532 1.757 2.287 1.00 11.24 H new ATOM 0 HA ARG A 59 5.406 3.626 1.417 1.00 13.12 H new ATOM 0 HB2 ARG A 59 3.288 4.017 2.789 1.00 43.12 H new ATOM 0 HB3 ARG A 59 4.232 3.590 4.203 1.00 43.12 H new ATOM 0 HG2 ARG A 59 5.940 5.370 3.486 1.00 41.14 H new ATOM 0 HG3 ARG A 59 4.806 5.868 2.246 1.00 41.14 H new ATOM 0 HD2 ARG A 59 3.167 6.558 3.887 1.00 13.13 H new ATOM 0 HD3 ARG A 59 4.042 5.781 5.191 1.00 13.13 H new ATOM 0 HE ARG A 59 5.574 7.843 3.760 1.00 74.14 H new ATOM 0 HH11 ARG A 59 3.338 7.306 6.454 1.00 34.53 H new ATOM 0 HH12 ARG A 59 3.900 8.733 7.331 1.00 34.53 H new ATOM 0 HH21 ARG A 59 6.324 9.618 4.959 1.00 31.23 H new ATOM 0 HH22 ARG A 59 5.560 10.018 6.501 1.00 31.23 H new ATOM 998 N ALA A 60 6.520 1.703 3.844 1.00 14.44 N ATOM 999 CA ALA A 60 7.702 1.326 4.599 1.00 41.33 C ATOM 1000 C ALA A 60 8.798 0.814 3.667 1.00 35.42 C ATOM 1001 O ALA A 60 9.943 1.241 3.807 1.00 3.00 O ATOM 1002 CB ALA A 60 7.359 0.298 5.673 1.00 71.35 C ATOM 0 H ALA A 60 5.717 1.094 4.004 1.00 14.44 H new ATOM 0 HA ALA A 60 8.082 2.214 5.104 1.00 41.33 H new ATOM 0 HB1 ALA A 60 8.261 0.033 6.224 1.00 71.35 H new ATOM 0 HB2 ALA A 60 6.625 0.720 6.360 1.00 71.35 H new ATOM 0 HB3 ALA A 60 6.945 -0.594 5.204 1.00 71.35 H new ATOM 1008 N LYS A 61 8.477 -0.073 2.712 1.00 2.02 N ATOM 1009 CA LYS A 61 9.485 -0.546 1.759 1.00 12.21 C ATOM 1010 C LYS A 61 9.976 0.648 0.942 1.00 54.22 C ATOM 1011 O LYS A 61 11.176 0.850 0.782 1.00 24.34 O ATOM 1012 CB LYS A 61 8.974 -1.732 0.906 1.00 14.42 C ATOM 1013 CG LYS A 61 8.389 -1.396 -0.477 1.00 2.30 C ATOM 1014 CD LYS A 61 7.791 -2.617 -1.184 1.00 12.12 C ATOM 1015 CE LYS A 61 7.673 -2.320 -2.684 1.00 14.12 C ATOM 1016 NZ LYS A 61 6.654 -3.142 -3.368 1.00 2.31 N ATOM 0 H LYS A 61 7.546 -0.469 2.582 1.00 2.02 H new ATOM 0 HA LYS A 61 10.340 -0.961 2.294 1.00 12.21 H new ATOM 0 HB2 LYS A 61 9.800 -2.428 0.764 1.00 14.42 H new ATOM 0 HB3 LYS A 61 8.210 -2.257 1.479 1.00 14.42 H new ATOM 0 HG2 LYS A 61 7.618 -0.634 -0.364 1.00 2.30 H new ATOM 0 HG3 LYS A 61 9.172 -0.967 -1.103 1.00 2.30 H new ATOM 0 HD2 LYS A 61 8.421 -3.491 -1.022 1.00 12.12 H new ATOM 0 HD3 LYS A 61 6.811 -2.850 -0.768 1.00 12.12 H new ATOM 0 HE2 LYS A 61 7.430 -1.266 -2.820 1.00 14.12 H new ATOM 0 HE3 LYS A 61 8.641 -2.487 -3.157 1.00 14.12 H new ATOM 0 HZ1 LYS A 61 7.098 -3.666 -4.149 1.00 2.31 H new ATOM 0 HZ2 LYS A 61 6.239 -3.814 -2.692 1.00 2.31 H new ATOM 0 HZ3 LYS A 61 5.907 -2.525 -3.746 1.00 2.31 H new ATOM 1030 N TRP A 62 9.041 1.474 0.473 1.00 4.20 N ATOM 1031 CA TRP A 62 9.319 2.612 -0.372 1.00 44.42 C ATOM 1032 C TRP A 62 10.168 3.646 0.366 1.00 20.53 C ATOM 1033 O TRP A 62 11.056 4.244 -0.230 1.00 52.25 O ATOM 1034 CB TRP A 62 8.004 3.201 -0.899 1.00 3.24 C ATOM 1035 CG TRP A 62 8.104 3.795 -2.265 1.00 4.42 C ATOM 1036 CD1 TRP A 62 7.694 3.213 -3.414 1.00 23.42 C ATOM 1037 CD2 TRP A 62 8.658 5.086 -2.650 1.00 61.25 C ATOM 1038 NE1 TRP A 62 7.980 4.043 -4.480 1.00 63.34 N ATOM 1039 CE2 TRP A 62 8.562 5.221 -4.068 1.00 73.11 C ATOM 1040 CE3 TRP A 62 9.233 6.156 -1.933 1.00 54.24 C ATOM 1041 CZ2 TRP A 62 8.986 6.369 -4.747 1.00 71.32 C ATOM 1042 CZ3 TRP A 62 9.715 7.291 -2.614 1.00 75.22 C ATOM 1043 CH2 TRP A 62 9.566 7.412 -4.010 1.00 64.25 C ATOM 0 H TRP A 62 8.049 1.359 0.681 1.00 4.20 H new ATOM 0 HA TRP A 62 9.905 2.288 -1.232 1.00 44.42 H new ATOM 0 HB2 TRP A 62 7.247 2.417 -0.910 1.00 3.24 H new ATOM 0 HB3 TRP A 62 7.659 3.968 -0.206 1.00 3.24 H new ATOM 0 HD1 TRP A 62 7.216 2.247 -3.487 1.00 23.42 H new ATOM 0 HE1 TRP A 62 7.784 3.812 -5.454 1.00 63.34 H new ATOM 0 HE3 TRP A 62 9.304 6.105 -0.857 1.00 54.24 H new ATOM 0 HZ2 TRP A 62 8.869 6.450 -5.818 1.00 71.32 H new ATOM 0 HZ3 TRP A 62 10.205 8.078 -2.060 1.00 75.22 H new ATOM 0 HH2 TRP A 62 9.899 8.308 -4.513 1.00 64.25 H new ATOM 1054 N LYS A 63 9.976 3.837 1.673 1.00 34.20 N ATOM 1055 CA LYS A 63 10.799 4.756 2.452 1.00 15.23 C ATOM 1056 C LYS A 63 12.285 4.397 2.439 1.00 12.11 C ATOM 1057 O LYS A 63 13.099 5.310 2.593 1.00 20.24 O ATOM 1058 CB LYS A 63 10.235 4.902 3.878 1.00 4.03 C ATOM 1059 CG LYS A 63 9.180 6.033 3.946 1.00 24.40 C ATOM 1060 CD LYS A 63 9.470 7.027 5.080 1.00 32.22 C ATOM 1061 CE LYS A 63 10.685 7.895 4.713 1.00 43.44 C ATOM 1062 NZ LYS A 63 11.264 8.620 5.864 1.00 44.23 N ATOM 0 H LYS A 63 9.253 3.363 2.214 1.00 34.20 H new ATOM 0 HA LYS A 63 10.746 5.731 1.967 1.00 15.23 H new ATOM 0 HB2 LYS A 63 9.784 3.961 4.193 1.00 4.03 H new ATOM 0 HB3 LYS A 63 11.047 5.115 4.574 1.00 4.03 H new ATOM 0 HG2 LYS A 63 9.158 6.565 2.995 1.00 24.40 H new ATOM 0 HG3 LYS A 63 8.191 5.598 4.090 1.00 24.40 H new ATOM 0 HD2 LYS A 63 8.599 7.659 5.254 1.00 32.22 H new ATOM 0 HD3 LYS A 63 9.663 6.488 6.008 1.00 32.22 H new ATOM 0 HE2 LYS A 63 11.453 7.261 4.270 1.00 43.44 H new ATOM 0 HE3 LYS A 63 10.389 8.617 3.952 1.00 43.44 H new ATOM 0 HZ1 LYS A 63 12.078 9.184 5.545 1.00 44.23 H new ATOM 0 HZ2 LYS A 63 10.545 9.250 6.275 1.00 44.23 H new ATOM 0 HZ3 LYS A 63 11.577 7.937 6.583 1.00 44.23 H new