USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 370 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 15 THR OG1 : rot -91:sc= 0.0953 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0927 USER MOD Single : A 18 GLN : amide:sc= 0.813 K(o=0.81,f=-8.4!) USER MOD Single : A 24 LYS NZ :NH3+ -145:sc= 0 (180deg=-0.0143) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 28 CYS SG : rot 180:sc= 0 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 130:sc= 0.566 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= -0.0321 K(o=-0.032,f=-2.3!) 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 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 ASN : amide:sc= 0.353 X(o=0.35,f=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 172 N ALA A 13 12.172 -0.837 -4.997 1.00 2.05 N ATOM 173 CA ALA A 13 11.477 -0.164 -3.903 1.00 4.04 C ATOM 174 C ALA A 13 10.646 -1.117 -3.037 1.00 64.33 C ATOM 175 O ALA A 13 10.696 -1.008 -1.814 1.00 74.30 O ATOM 176 CB ALA A 13 10.590 0.939 -4.471 1.00 72.12 C ATOM 0 HA ALA A 13 12.239 0.259 -3.248 1.00 4.04 H new ATOM 0 HB1 ALA A 13 10.070 1.443 -3.657 1.00 72.12 H new ATOM 0 HB2 ALA A 13 11.205 1.660 -5.010 1.00 72.12 H new ATOM 0 HB3 ALA A 13 9.860 0.504 -5.153 1.00 72.12 H new ATOM 182 N PHE A 14 9.934 -2.067 -3.652 1.00 15.34 N ATOM 183 CA PHE A 14 9.072 -3.014 -2.950 1.00 2.34 C ATOM 184 C PHE A 14 9.284 -4.395 -3.588 1.00 52.00 C ATOM 185 O PHE A 14 9.581 -4.456 -4.788 1.00 40.14 O ATOM 186 CB PHE A 14 7.598 -2.585 -3.051 1.00 1.05 C ATOM 187 CG PHE A 14 7.252 -1.179 -2.567 1.00 13.05 C ATOM 188 CD1 PHE A 14 7.439 -0.098 -3.444 1.00 23.31 C ATOM 189 CD2 PHE A 14 6.705 -0.938 -1.288 1.00 40.21 C ATOM 190 CE1 PHE A 14 7.121 1.213 -3.050 1.00 40.02 C ATOM 191 CE2 PHE A 14 6.365 0.375 -0.894 1.00 51.04 C ATOM 192 CZ PHE A 14 6.591 1.450 -1.771 1.00 12.03 C ATOM 0 H PHE A 14 9.943 -2.199 -4.663 1.00 15.34 H new ATOM 0 HA PHE A 14 9.325 -3.045 -1.890 1.00 2.34 H new ATOM 0 HB2 PHE A 14 7.291 -2.670 -4.093 1.00 1.05 H new ATOM 0 HB3 PHE A 14 6.998 -3.296 -2.483 1.00 1.05 H new ATOM 0 HD1 PHE A 14 7.832 -0.277 -4.434 1.00 23.31 H new ATOM 0 HD2 PHE A 14 6.546 -1.762 -0.608 1.00 40.21 H new ATOM 0 HE1 PHE A 14 7.284 2.037 -3.729 1.00 40.02 H new ATOM 0 HE2 PHE A 14 5.932 0.553 0.079 1.00 51.04 H new ATOM 0 HZ PHE A 14 6.357 2.458 -1.461 1.00 12.03 H new ATOM 201 N THR A 15 9.145 -5.500 -2.858 1.00 24.13 N ATOM 202 CA THR A 15 9.199 -6.861 -3.404 1.00 62.23 C ATOM 203 C THR A 15 7.805 -7.382 -3.788 1.00 35.45 C ATOM 204 O THR A 15 6.845 -6.611 -3.837 1.00 63.24 O ATOM 205 CB THR A 15 9.906 -7.830 -2.447 1.00 1.23 C ATOM 206 OG1 THR A 15 9.016 -8.254 -1.439 1.00 75.54 O ATOM 207 CG2 THR A 15 11.205 -7.337 -1.810 1.00 71.12 C ATOM 0 H THR A 15 8.988 -5.477 -1.850 1.00 24.13 H new ATOM 0 HA THR A 15 9.791 -6.808 -4.318 1.00 62.23 H new ATOM 0 HB THR A 15 10.212 -8.656 -3.089 1.00 1.23 H new ATOM 0 HG1 THR A 15 9.082 -7.651 -0.669 1.00 75.54 H new ATOM 0 HG21 THR A 15 11.606 -8.111 -1.156 1.00 71.12 H new ATOM 0 HG22 THR A 15 11.930 -7.110 -2.591 1.00 71.12 H new ATOM 0 HG23 THR A 15 11.006 -6.437 -1.227 1.00 71.12 H new ATOM 215 N SER A 16 7.697 -8.679 -4.108 1.00 14.11 N ATOM 216 CA SER A 16 6.442 -9.411 -4.264 1.00 21.11 C ATOM 217 C SER A 16 5.628 -9.345 -2.990 1.00 43.40 C ATOM 218 O SER A 16 4.484 -8.913 -3.020 1.00 53.03 O ATOM 219 CB SER A 16 6.692 -10.892 -4.621 1.00 32.34 C ATOM 220 OG SER A 16 8.016 -11.124 -5.073 1.00 64.31 O ATOM 0 H SER A 16 8.516 -9.265 -4.271 1.00 14.11 H new ATOM 0 HA SER A 16 5.893 -8.940 -5.079 1.00 21.11 H new ATOM 0 HB2 SER A 16 6.496 -11.512 -3.746 1.00 32.34 H new ATOM 0 HB3 SER A 16 5.988 -11.200 -5.394 1.00 32.34 H new ATOM 0 HG SER A 16 8.127 -12.074 -5.285 1.00 64.31 H new ATOM 225 N GLU A 17 6.254 -9.776 -1.902 1.00 51.20 N ATOM 226 CA GLU A 17 5.708 -9.902 -0.571 1.00 60.32 C ATOM 227 C GLU A 17 5.238 -8.538 -0.114 1.00 54.12 C ATOM 228 O GLU A 17 4.058 -8.379 0.182 1.00 2.24 O ATOM 229 CB GLU A 17 6.842 -10.471 0.276 1.00 2.51 C ATOM 230 CG GLU A 17 6.492 -10.668 1.756 1.00 54.41 C ATOM 231 CD GLU A 17 7.764 -10.797 2.596 1.00 32.02 C ATOM 232 OE1 GLU A 17 8.563 -9.828 2.634 1.00 75.34 O ATOM 233 OE2 GLU A 17 7.998 -11.860 3.219 1.00 14.42 O ATOM 0 H GLU A 17 7.231 -10.067 -1.938 1.00 51.20 H new ATOM 0 HA GLU A 17 4.842 -10.560 -0.502 1.00 60.32 H new ATOM 0 HB2 GLU A 17 7.146 -11.430 -0.143 1.00 2.51 H new ATOM 0 HB3 GLU A 17 7.702 -9.805 0.204 1.00 2.51 H new ATOM 0 HG2 GLU A 17 5.899 -9.825 2.111 1.00 54.41 H new ATOM 0 HG3 GLU A 17 5.879 -11.561 1.875 1.00 54.41 H new ATOM 238 N GLN A 18 6.137 -7.545 -0.154 1.00 42.00 N ATOM 239 CA GLN A 18 5.770 -6.184 0.216 1.00 62.23 C ATOM 240 C GLN A 18 4.558 -5.725 -0.602 1.00 41.14 C ATOM 241 O GLN A 18 3.593 -5.247 -0.028 1.00 11.32 O ATOM 242 CB GLN A 18 6.983 -5.244 0.049 1.00 71.10 C ATOM 243 CG GLN A 18 7.977 -5.301 1.225 1.00 42.14 C ATOM 244 CD GLN A 18 9.402 -4.810 0.917 1.00 53.03 C ATOM 245 OE1 GLN A 18 9.813 -4.674 -0.234 1.00 35.25 O ATOM 246 NE2 GLN A 18 10.199 -4.567 1.944 1.00 43.33 N ATOM 0 H GLN A 18 7.110 -7.662 -0.436 1.00 42.00 H new ATOM 0 HA GLN A 18 5.481 -6.154 1.266 1.00 62.23 H new ATOM 0 HB2 GLN A 18 7.507 -5.502 -0.871 1.00 71.10 H new ATOM 0 HB3 GLN A 18 6.626 -4.220 -0.064 1.00 71.10 H new ATOM 0 HG2 GLN A 18 7.576 -4.705 2.045 1.00 42.14 H new ATOM 0 HG3 GLN A 18 8.035 -6.331 1.578 1.00 42.14 H new ATOM 0 HE21 GLN A 18 9.853 -4.681 2.897 1.00 43.33 H new ATOM 0 HE22 GLN A 18 11.160 -4.265 1.784 1.00 43.33 H new ATOM 253 N LEU A 19 4.563 -5.877 -1.929 1.00 53.03 N ATOM 254 CA LEU A 19 3.445 -5.409 -2.749 1.00 32.51 C ATOM 255 C LEU A 19 2.153 -6.194 -2.556 1.00 42.04 C ATOM 256 O LEU A 19 1.097 -5.632 -2.842 1.00 44.22 O ATOM 257 CB LEU A 19 3.815 -5.436 -4.240 1.00 2.05 C ATOM 258 CG LEU A 19 4.630 -4.222 -4.714 1.00 1.23 C ATOM 259 CD1 LEU A 19 4.636 -4.223 -6.239 1.00 22.54 C ATOM 260 CD2 LEU A 19 4.105 -2.855 -4.257 1.00 53.13 C ATOM 0 H LEU A 19 5.320 -6.316 -2.453 1.00 53.03 H new ATOM 0 HA LEU A 19 3.257 -4.390 -2.410 1.00 32.51 H new ATOM 0 HB2 LEU A 19 4.384 -6.343 -4.444 1.00 2.05 H new ATOM 0 HB3 LEU A 19 2.899 -5.496 -4.828 1.00 2.05 H new ATOM 0 HG LEU A 19 5.617 -4.336 -4.266 1.00 1.23 H new ATOM 0 HD11 LEU A 19 5.209 -3.369 -6.601 1.00 22.54 H new ATOM 0 HD12 LEU A 19 5.091 -5.145 -6.600 1.00 22.54 H new ATOM 0 HD13 LEU A 19 3.612 -4.155 -6.607 1.00 22.54 H new ATOM 0 HD21 LEU A 19 4.752 -2.068 -4.646 1.00 53.13 H new ATOM 0 HD22 LEU A 19 3.092 -2.710 -4.632 1.00 53.13 H new ATOM 0 HD23 LEU A 19 4.098 -2.814 -3.168 1.00 53.13 H new ATOM 271 N LEU A 20 2.232 -7.462 -2.158 1.00 14.41 N ATOM 272 CA LEU A 20 1.101 -8.367 -1.995 1.00 0.01 C ATOM 273 C LEU A 20 0.346 -8.038 -0.712 1.00 54.11 C ATOM 274 O LEU A 20 -0.869 -7.867 -0.747 1.00 54.33 O ATOM 275 CB LEU A 20 1.606 -9.821 -2.011 1.00 62.43 C ATOM 276 CG LEU A 20 0.482 -10.852 -1.803 1.00 34.51 C ATOM 277 CD1 LEU A 20 0.692 -12.080 -2.698 1.00 54.33 C ATOM 278 CD2 LEU A 20 0.424 -11.335 -0.354 1.00 54.01 C ATOM 0 H LEU A 20 3.123 -7.903 -1.931 1.00 14.41 H new ATOM 0 HA LEU A 20 0.401 -8.243 -2.822 1.00 0.01 H new ATOM 0 HB2 LEU A 20 2.100 -10.018 -2.963 1.00 62.43 H new ATOM 0 HB3 LEU A 20 2.356 -9.948 -1.230 1.00 62.43 H new ATOM 0 HG LEU A 20 -0.450 -10.350 -2.061 1.00 34.51 H new ATOM 0 HD11 LEU A 20 -0.115 -12.793 -2.532 1.00 54.33 H new ATOM 0 HD12 LEU A 20 0.695 -11.772 -3.744 1.00 54.33 H new ATOM 0 HD13 LEU A 20 1.646 -12.548 -2.455 1.00 54.33 H new ATOM 0 HD21 LEU A 20 -0.381 -12.062 -0.245 1.00 54.01 H new ATOM 0 HD22 LEU A 20 1.372 -11.801 -0.088 1.00 54.01 H new ATOM 0 HD23 LEU A 20 0.239 -10.487 0.305 1.00 54.01 H new ATOM 289 N GLU A 21 1.058 -7.949 0.408 1.00 71.42 N ATOM 290 CA GLU A 21 0.510 -7.674 1.737 1.00 52.00 C ATOM 291 C GLU A 21 -0.165 -6.295 1.777 1.00 13.11 C ATOM 292 O GLU A 21 -1.172 -6.074 2.452 1.00 63.12 O ATOM 293 CB GLU A 21 1.679 -7.784 2.729 1.00 44.41 C ATOM 294 CG GLU A 21 1.810 -9.207 3.298 1.00 33.22 C ATOM 295 CD GLU A 21 0.782 -9.541 4.386 1.00 13.33 C ATOM 296 OE1 GLU A 21 -0.269 -8.881 4.506 1.00 71.51 O ATOM 297 OE2 GLU A 21 0.998 -10.549 5.101 1.00 64.51 O ATOM 0 H GLU A 21 2.071 -8.071 0.417 1.00 71.42 H new ATOM 0 HA GLU A 21 -0.269 -8.389 2.002 1.00 52.00 H new ATOM 0 HB2 GLU A 21 2.607 -7.505 2.230 1.00 44.41 H new ATOM 0 HB3 GLU A 21 1.531 -7.078 3.546 1.00 44.41 H new ATOM 0 HG2 GLU A 21 1.707 -9.924 2.483 1.00 33.22 H new ATOM 0 HG3 GLU A 21 2.812 -9.332 3.709 1.00 33.22 H new ATOM 302 N LEU A 22 0.357 -5.370 0.978 1.00 21.22 N ATOM 303 CA LEU A 22 -0.103 -3.997 0.883 1.00 73.12 C ATOM 304 C LEU A 22 -1.468 -3.930 0.216 1.00 52.01 C ATOM 305 O LEU A 22 -2.393 -3.316 0.749 1.00 13.11 O ATOM 306 CB LEU A 22 0.939 -3.241 0.039 1.00 54.33 C ATOM 307 CG LEU A 22 1.984 -2.432 0.812 1.00 20.42 C ATOM 308 CD1 LEU A 22 2.444 -3.092 2.117 1.00 52.41 C ATOM 309 CD2 LEU A 22 3.197 -2.088 -0.076 1.00 71.14 C ATOM 0 H LEU A 22 1.142 -5.568 0.357 1.00 21.22 H new ATOM 0 HA LEU A 22 -0.207 -3.555 1.874 1.00 73.12 H new ATOM 0 HB2 LEU A 22 1.462 -3.964 -0.587 1.00 54.33 H new ATOM 0 HB3 LEU A 22 0.410 -2.564 -0.631 1.00 54.33 H new ATOM 0 HG LEU A 22 1.478 -1.510 1.099 1.00 20.42 H new ATOM 0 HD11 LEU A 22 3.184 -2.457 2.605 1.00 52.41 H new ATOM 0 HD12 LEU A 22 1.588 -3.226 2.778 1.00 52.41 H new ATOM 0 HD13 LEU A 22 2.888 -4.063 1.897 1.00 52.41 H new ATOM 0 HD21 LEU A 22 3.920 -1.513 0.503 1.00 71.14 H new ATOM 0 HD22 LEU A 22 3.663 -3.008 -0.428 1.00 71.14 H new ATOM 0 HD23 LEU A 22 2.866 -1.499 -0.931 1.00 71.14 H new ATOM 320 N GLU A 23 -1.615 -4.535 -0.964 1.00 12.05 N ATOM 321 CA GLU A 23 -2.914 -4.587 -1.611 1.00 54.43 C ATOM 322 C GLU A 23 -3.881 -5.469 -0.819 1.00 11.14 C ATOM 323 O GLU A 23 -5.095 -5.285 -0.942 1.00 43.03 O ATOM 324 CB GLU A 23 -2.774 -5.039 -3.061 1.00 35.51 C ATOM 325 CG GLU A 23 -2.195 -6.447 -3.213 1.00 21.25 C ATOM 326 CD GLU A 23 -2.319 -6.952 -4.646 1.00 22.24 C ATOM 327 OE1 GLU A 23 -2.069 -6.172 -5.590 1.00 35.32 O ATOM 328 OE2 GLU A 23 -2.721 -8.130 -4.825 1.00 53.10 O ATOM 0 H GLU A 23 -0.860 -4.987 -1.479 1.00 12.05 H new ATOM 0 HA GLU A 23 -3.339 -3.583 -1.626 1.00 54.43 H new ATOM 0 HB2 GLU A 23 -3.753 -5.005 -3.539 1.00 35.51 H new ATOM 0 HB3 GLU A 23 -2.135 -4.334 -3.592 1.00 35.51 H new ATOM 0 HG2 GLU A 23 -1.146 -6.444 -2.917 1.00 21.25 H new ATOM 0 HG3 GLU A 23 -2.714 -7.129 -2.540 1.00 21.25 H new ATOM 333 N LYS A 24 -3.371 -6.387 0.014 1.00 43.01 N ATOM 334 CA LYS A 24 -4.184 -7.140 0.945 1.00 32.41 C ATOM 335 C LYS A 24 -4.873 -6.169 1.892 1.00 40.41 C ATOM 336 O LYS A 24 -6.098 -6.040 1.836 1.00 51.33 O ATOM 337 CB LYS A 24 -3.354 -8.210 1.682 1.00 31.42 C ATOM 338 CG LYS A 24 -3.811 -9.645 1.405 1.00 75.50 C ATOM 339 CD LYS A 24 -3.093 -10.318 0.231 1.00 73.31 C ATOM 340 CE LYS A 24 -3.375 -9.681 -1.134 1.00 62.11 C ATOM 341 NZ LYS A 24 -4.787 -9.838 -1.546 1.00 43.34 N ATOM 0 H LYS A 24 -2.379 -6.620 0.052 1.00 43.01 H new ATOM 0 HA LYS A 24 -4.952 -7.691 0.402 1.00 32.41 H new ATOM 0 HB2 LYS A 24 -2.308 -8.109 1.392 1.00 31.42 H new ATOM 0 HB3 LYS A 24 -3.407 -8.022 2.754 1.00 31.42 H new ATOM 0 HG2 LYS A 24 -3.655 -10.243 2.303 1.00 75.50 H new ATOM 0 HG3 LYS A 24 -4.883 -9.641 1.207 1.00 75.50 H new ATOM 0 HD2 LYS A 24 -2.019 -10.292 0.415 1.00 73.31 H new ATOM 0 HD3 LYS A 24 -3.385 -11.367 0.196 1.00 73.31 H new ATOM 0 HE2 LYS A 24 -3.126 -8.621 -1.096 1.00 62.11 H new ATOM 0 HE3 LYS A 24 -2.727 -10.134 -1.885 1.00 62.11 H new ATOM 0 HZ1 LYS A 24 -4.836 -9.965 -2.577 1.00 43.34 H new ATOM 0 HZ2 LYS A 24 -5.196 -10.670 -1.075 1.00 43.34 H new ATOM 0 HZ3 LYS A 24 -5.324 -8.989 -1.276 1.00 43.34 H new ATOM 351 N GLU A 25 -4.109 -5.448 2.706 1.00 35.43 N ATOM 352 CA GLU A 25 -4.682 -4.671 3.793 1.00 74.52 C ATOM 353 C GLU A 25 -5.239 -3.314 3.364 1.00 33.33 C ATOM 354 O GLU A 25 -5.956 -2.683 4.147 1.00 2.41 O ATOM 355 CB GLU A 25 -3.667 -4.555 4.936 1.00 72.42 C ATOM 356 CG GLU A 25 -3.689 -5.794 5.854 1.00 12.34 C ATOM 357 CD GLU A 25 -5.015 -6.004 6.627 1.00 52.11 C ATOM 358 OE1 GLU A 25 -6.048 -6.392 6.023 1.00 1.30 O ATOM 359 OE2 GLU A 25 -5.038 -5.833 7.866 1.00 53.44 O ATOM 0 H GLU A 25 -3.094 -5.387 2.632 1.00 35.43 H new ATOM 0 HA GLU A 25 -5.557 -5.214 4.151 1.00 74.52 H new ATOM 0 HB2 GLU A 25 -2.667 -4.428 4.522 1.00 72.42 H new ATOM 0 HB3 GLU A 25 -3.884 -3.663 5.525 1.00 72.42 H new ATOM 0 HG2 GLU A 25 -3.492 -6.680 5.250 1.00 12.34 H new ATOM 0 HG3 GLU A 25 -2.874 -5.711 6.573 1.00 12.34 H new ATOM 364 N PHE A 26 -5.012 -2.868 2.122 1.00 41.31 N ATOM 365 CA PHE A 26 -5.780 -1.752 1.574 1.00 22.52 C ATOM 366 C PHE A 26 -7.120 -2.254 1.022 1.00 71.54 C ATOM 367 O PHE A 26 -7.939 -1.456 0.556 1.00 74.12 O ATOM 368 CB PHE A 26 -4.974 -0.963 0.521 1.00 51.33 C ATOM 369 CG PHE A 26 -5.720 0.255 -0.016 1.00 62.25 C ATOM 370 CD1 PHE A 26 -6.078 1.311 0.850 1.00 2.34 C ATOM 371 CD2 PHE A 26 -6.200 0.260 -1.342 1.00 35.32 C ATOM 372 CE1 PHE A 26 -6.932 2.341 0.408 1.00 32.11 C ATOM 373 CE2 PHE A 26 -7.054 1.287 -1.785 1.00 31.14 C ATOM 374 CZ PHE A 26 -7.433 2.315 -0.906 1.00 31.30 C ATOM 0 H PHE A 26 -4.313 -3.258 1.489 1.00 41.31 H new ATOM 0 HA PHE A 26 -5.991 -1.051 2.381 1.00 22.52 H new ATOM 0 HB2 PHE A 26 -4.031 -0.639 0.962 1.00 51.33 H new ATOM 0 HB3 PHE A 26 -4.727 -1.625 -0.309 1.00 51.33 H new ATOM 0 HD1 PHE A 26 -5.694 1.330 1.859 1.00 2.34 H new ATOM 0 HD2 PHE A 26 -5.911 -0.528 -2.021 1.00 35.32 H new ATOM 0 HE1 PHE A 26 -7.201 3.147 1.075 1.00 32.11 H new ATOM 0 HE2 PHE A 26 -7.418 1.285 -2.802 1.00 31.14 H new ATOM 0 HZ PHE A 26 -8.110 3.087 -1.240 1.00 31.30 H new ATOM 383 N HIS A 27 -7.386 -3.563 1.018 1.00 14.12 N ATOM 384 CA HIS A 27 -8.677 -4.052 0.574 1.00 21.51 C ATOM 385 C HIS A 27 -9.738 -3.832 1.648 1.00 20.13 C ATOM 386 O HIS A 27 -10.779 -3.243 1.349 1.00 13.41 O ATOM 387 CB HIS A 27 -8.597 -5.509 0.126 1.00 43.43 C ATOM 388 CG HIS A 27 -9.694 -5.772 -0.868 1.00 43.45 C ATOM 389 ND1 HIS A 27 -9.726 -5.296 -2.160 1.00 35.24 N ATOM 390 CD2 HIS A 27 -10.903 -6.349 -0.598 1.00 20.30 C ATOM 391 CE1 HIS A 27 -10.929 -5.608 -2.670 1.00 35.53 C ATOM 392 NE2 HIS A 27 -11.685 -6.246 -1.755 1.00 41.25 N ATOM 0 H HIS A 27 -6.731 -4.287 1.314 1.00 14.12 H new ATOM 0 HA HIS A 27 -8.979 -3.475 -0.300 1.00 21.51 H new ATOM 0 HB2 HIS A 27 -7.625 -5.713 -0.322 1.00 43.43 H new ATOM 0 HB3 HIS A 27 -8.698 -6.174 0.984 1.00 43.43 H new ATOM 0 HD2 HIS A 27 -11.201 -6.801 0.336 1.00 20.30 H new ATOM 0 HE1 HIS A 27 -11.247 -5.379 -3.676 1.00 35.53 H new ATOM 0 HE2 HIS A 27 -12.638 -6.587 -1.880 1.00 41.25 H new ATOM 399 N CYS A 28 -9.469 -4.257 2.884 1.00 22.13 N ATOM 400 CA CYS A 28 -10.445 -4.309 3.956 1.00 72.51 C ATOM 401 C CYS A 28 -10.413 -2.981 4.695 1.00 52.43 C ATOM 402 O CYS A 28 -11.393 -2.229 4.673 1.00 63.21 O ATOM 403 CB CYS A 28 -10.108 -5.467 4.900 1.00 75.21 C ATOM 404 SG CYS A 28 -9.871 -7.025 4.002 1.00 53.24 S ATOM 0 H CYS A 28 -8.544 -4.580 3.166 1.00 22.13 H new ATOM 0 HA CYS A 28 -11.446 -4.477 3.558 1.00 72.51 H new ATOM 0 HB2 CYS A 28 -9.203 -5.228 5.458 1.00 75.21 H new ATOM 0 HB3 CYS A 28 -10.910 -5.586 5.629 1.00 75.21 H new ATOM 0 HG CYS A 28 -9.586 -7.973 4.845 1.00 53.24 H new ATOM 409 N LYS A 29 -9.268 -2.667 5.317 1.00 20.22 N ATOM 410 CA LYS A 29 -9.100 -1.417 6.035 1.00 41.01 C ATOM 411 C LYS A 29 -8.894 -0.321 4.999 1.00 35.43 C ATOM 412 O LYS A 29 -8.111 -0.511 4.064 1.00 63.32 O ATOM 413 CB LYS A 29 -7.906 -1.492 7.009 1.00 63.13 C ATOM 414 CG LYS A 29 -7.917 -2.658 8.012 1.00 60.52 C ATOM 415 CD LYS A 29 -9.076 -2.616 9.015 1.00 72.24 C ATOM 416 CE LYS A 29 -8.920 -3.820 9.946 1.00 21.42 C ATOM 417 NZ LYS A 29 -9.941 -3.872 11.010 1.00 75.45 N ATOM 0 H LYS A 29 -8.447 -3.272 5.331 1.00 20.22 H new ATOM 0 HA LYS A 29 -9.982 -1.206 6.640 1.00 41.01 H new ATOM 0 HB2 LYS A 29 -6.989 -1.554 6.422 1.00 63.13 H new ATOM 0 HB3 LYS A 29 -7.863 -0.558 7.570 1.00 63.13 H new ATOM 0 HG2 LYS A 29 -7.964 -3.597 7.460 1.00 60.52 H new ATOM 0 HG3 LYS A 29 -6.976 -2.658 8.562 1.00 60.52 H new ATOM 0 HD2 LYS A 29 -9.058 -1.686 9.584 1.00 72.24 H new ATOM 0 HD3 LYS A 29 -10.034 -2.654 8.496 1.00 72.24 H new ATOM 0 HE2 LYS A 29 -8.973 -4.735 9.357 1.00 21.42 H new ATOM 0 HE3 LYS A 29 -7.931 -3.791 10.403 1.00 21.42 H new ATOM 0 HZ1 LYS A 29 -9.780 -4.710 11.605 1.00 75.45 H new ATOM 0 HZ2 LYS A 29 -9.877 -3.014 11.595 1.00 75.45 H new ATOM 0 HZ3 LYS A 29 -10.887 -3.929 10.581 1.00 75.45 H new ATOM 427 N LYS A 30 -9.556 0.831 5.108 1.00 4.24 N ATOM 428 CA LYS A 30 -9.197 1.996 4.288 1.00 40.12 C ATOM 429 C LYS A 30 -8.018 2.739 4.917 1.00 40.25 C ATOM 430 O LYS A 30 -7.294 3.427 4.188 1.00 44.32 O ATOM 431 CB LYS A 30 -10.410 2.922 4.081 1.00 34.22 C ATOM 432 CG LYS A 30 -11.433 2.379 3.062 1.00 21.11 C ATOM 433 CD LYS A 30 -10.984 2.580 1.601 1.00 4.14 C ATOM 434 CE LYS A 30 -12.020 2.065 0.590 1.00 12.10 C ATOM 435 NZ LYS A 30 -12.122 0.591 0.518 1.00 4.30 N ATOM 0 H LYS A 30 -10.336 0.985 5.747 1.00 4.24 H new ATOM 0 HA LYS A 30 -8.889 1.649 3.302 1.00 40.12 H new ATOM 0 HB2 LYS A 30 -10.909 3.074 5.038 1.00 34.22 H new ATOM 0 HB3 LYS A 30 -10.059 3.898 3.746 1.00 34.22 H new ATOM 0 HG2 LYS A 30 -11.593 1.317 3.245 1.00 21.11 H new ATOM 0 HG3 LYS A 30 -12.391 2.877 3.215 1.00 21.11 H new ATOM 0 HD2 LYS A 30 -10.803 3.640 1.423 1.00 4.14 H new ATOM 0 HD3 LYS A 30 -10.037 2.064 1.441 1.00 4.14 H new ATOM 0 HE2 LYS A 30 -12.997 2.473 0.850 1.00 12.10 H new ATOM 0 HE3 LYS A 30 -11.767 2.448 -0.398 1.00 12.10 H new ATOM 0 HZ1 LYS A 30 -12.841 0.327 -0.185 1.00 4.30 H new ATOM 0 HZ2 LYS A 30 -11.203 0.193 0.240 1.00 4.30 H new ATOM 0 HZ3 LYS A 30 -12.394 0.216 1.449 1.00 4.30 H new ATOM 445 N TYR A 31 -7.795 2.602 6.228 1.00 2.33 N ATOM 446 CA TYR A 31 -6.724 3.256 6.962 1.00 2.20 C ATOM 447 C TYR A 31 -6.179 2.283 7.998 1.00 41.01 C ATOM 448 O TYR A 31 -6.892 1.897 8.931 1.00 44.33 O ATOM 449 CB TYR A 31 -7.235 4.522 7.665 1.00 60.11 C ATOM 450 CG TYR A 31 -7.941 5.498 6.749 1.00 62.24 C ATOM 451 CD1 TYR A 31 -9.321 5.358 6.510 1.00 15.34 C ATOM 452 CD2 TYR A 31 -7.218 6.522 6.111 1.00 51.34 C ATOM 453 CE1 TYR A 31 -9.969 6.192 5.587 1.00 54.31 C ATOM 454 CE2 TYR A 31 -7.864 7.379 5.206 1.00 63.42 C ATOM 455 CZ TYR A 31 -9.237 7.199 4.920 1.00 52.45 C ATOM 456 OH TYR A 31 -9.841 7.984 3.988 1.00 73.54 O ATOM 0 H TYR A 31 -8.378 2.012 6.821 1.00 2.33 H new ATOM 0 HA TYR A 31 -5.940 3.548 6.264 1.00 2.20 H new ATOM 0 HB2 TYR A 31 -7.918 4.230 8.463 1.00 60.11 H new ATOM 0 HB3 TYR A 31 -6.392 5.028 8.136 1.00 60.11 H new ATOM 0 HD1 TYR A 31 -9.884 4.604 7.040 1.00 15.34 H new ATOM 0 HD2 TYR A 31 -6.166 6.649 6.317 1.00 51.34 H new ATOM 0 HE1 TYR A 31 -11.023 6.065 5.387 1.00 54.31 H new ATOM 0 HE2 TYR A 31 -7.313 8.175 4.728 1.00 63.42 H new ATOM 0 HH TYR A 31 -9.653 8.926 4.182 1.00 73.54 H new ATOM 465 N LEU A 32 -4.903 1.924 7.863 1.00 33.52 N ATOM 466 CA LEU A 32 -4.173 1.246 8.926 1.00 24.42 C ATOM 467 C LEU A 32 -4.096 2.171 10.137 1.00 53.02 C ATOM 468 O LEU A 32 -3.811 3.368 10.001 1.00 44.24 O ATOM 469 CB LEU A 32 -2.752 0.875 8.481 1.00 42.11 C ATOM 470 CG LEU A 32 -2.684 -0.145 7.333 1.00 75.23 C ATOM 471 CD1 LEU A 32 -1.225 -0.294 6.896 1.00 52.24 C ATOM 472 CD2 LEU A 32 -3.256 -1.504 7.739 1.00 1.12 C ATOM 0 H LEU A 32 -4.353 2.094 7.021 1.00 33.52 H new ATOM 0 HA LEU A 32 -4.700 0.326 9.177 1.00 24.42 H new ATOM 0 HB2 LEU A 32 -2.234 1.783 8.173 1.00 42.11 H new ATOM 0 HB3 LEU A 32 -2.211 0.474 9.338 1.00 42.11 H new ATOM 0 HG LEU A 32 -3.293 0.222 6.506 1.00 75.23 H new ATOM 0 HD11 LEU A 32 -1.161 -1.015 6.081 1.00 52.24 H new ATOM 0 HD12 LEU A 32 -0.846 0.670 6.557 1.00 52.24 H new ATOM 0 HD13 LEU A 32 -0.627 -0.643 7.738 1.00 52.24 H new ATOM 0 HD21 LEU A 32 -3.188 -2.194 6.898 1.00 1.12 H new ATOM 0 HD22 LEU A 32 -2.688 -1.901 8.581 1.00 1.12 H new ATOM 0 HD23 LEU A 32 -4.300 -1.387 8.029 1.00 1.12 H new ATOM 483 N SER A 33 -4.352 1.593 11.301 1.00 13.33 N ATOM 484 CA SER A 33 -4.118 2.153 12.613 1.00 21.22 C ATOM 485 C SER A 33 -2.615 2.147 12.897 1.00 13.22 C ATOM 486 O SER A 33 -1.829 1.510 12.196 1.00 64.23 O ATOM 487 CB SER A 33 -4.875 1.277 13.618 1.00 62.53 C ATOM 488 OG SER A 33 -4.977 1.882 14.892 1.00 4.33 O ATOM 0 H SER A 33 -4.756 0.658 11.351 1.00 13.33 H new ATOM 0 HA SER A 33 -4.468 3.183 12.684 1.00 21.22 H new ATOM 0 HB2 SER A 33 -5.875 1.071 13.236 1.00 62.53 H new ATOM 0 HB3 SER A 33 -4.367 0.317 13.714 1.00 62.53 H new ATOM 0 HG SER A 33 -5.468 1.288 15.498 1.00 4.33 H new ATOM 493 N LEU A 34 -2.235 2.805 13.992 1.00 31.24 N ATOM 494 CA LEU A 34 -0.870 2.920 14.481 1.00 1.02 C ATOM 495 C LEU A 34 -0.217 1.551 14.630 1.00 73.24 C ATOM 496 O LEU A 34 0.850 1.306 14.062 1.00 34.34 O ATOM 497 CB LEU A 34 -0.876 3.659 15.827 1.00 31.13 C ATOM 498 CG LEU A 34 -1.138 5.170 15.703 1.00 52.21 C ATOM 499 CD1 LEU A 34 -1.530 5.736 17.066 1.00 34.11 C ATOM 500 CD2 LEU A 34 0.092 5.919 15.186 1.00 62.42 C ATOM 0 H LEU A 34 -2.905 3.293 14.586 1.00 31.24 H new ATOM 0 HA LEU A 34 -0.285 3.485 13.755 1.00 1.02 H new ATOM 0 HB2 LEU A 34 -1.639 3.219 16.470 1.00 31.13 H new ATOM 0 HB3 LEU A 34 0.084 3.505 16.320 1.00 31.13 H new ATOM 0 HG LEU A 34 -1.948 5.308 14.986 1.00 52.21 H new ATOM 0 HD11 LEU A 34 -1.715 6.806 16.976 1.00 34.11 H new ATOM 0 HD12 LEU A 34 -2.434 5.240 17.420 1.00 34.11 H new ATOM 0 HD13 LEU A 34 -0.721 5.566 17.777 1.00 34.11 H new ATOM 0 HD21 LEU A 34 -0.134 6.983 15.113 1.00 62.42 H new ATOM 0 HD22 LEU A 34 0.924 5.771 15.875 1.00 62.42 H new ATOM 0 HD23 LEU A 34 0.364 5.537 14.202 1.00 62.42 H new ATOM 511 N THR A 35 -0.876 0.677 15.386 1.00 22.12 N ATOM 512 CA THR A 35 -0.393 -0.658 15.702 1.00 15.43 C ATOM 513 C THR A 35 -0.313 -1.506 14.437 1.00 73.32 C ATOM 514 O THR A 35 0.725 -2.108 14.189 1.00 22.24 O ATOM 515 CB THR A 35 -1.309 -1.283 16.769 1.00 73.15 C ATOM 516 OG1 THR A 35 -1.441 -0.391 17.861 1.00 64.31 O ATOM 517 CG2 THR A 35 -0.772 -2.601 17.319 1.00 64.31 C ATOM 0 H THR A 35 -1.782 0.886 15.805 1.00 22.12 H new ATOM 0 HA THR A 35 0.617 -0.607 16.110 1.00 15.43 H new ATOM 0 HB THR A 35 -2.264 -1.475 16.279 1.00 73.15 H new ATOM 0 HG1 THR A 35 -2.026 -0.789 18.539 1.00 64.31 H new ATOM 0 HG21 THR A 35 -1.462 -2.991 18.067 1.00 64.31 H new ATOM 0 HG22 THR A 35 -0.672 -3.321 16.506 1.00 64.31 H new ATOM 0 HG23 THR A 35 0.203 -2.434 17.777 1.00 64.31 H new ATOM 525 N GLU A 36 -1.378 -1.527 13.627 1.00 22.51 N ATOM 526 CA GLU A 36 -1.433 -2.323 12.399 1.00 1.32 C ATOM 527 C GLU A 36 -0.290 -1.933 11.464 1.00 64.12 C ATOM 528 O GLU A 36 0.426 -2.772 10.925 1.00 62.53 O ATOM 529 CB GLU A 36 -2.768 -2.085 11.681 1.00 43.43 C ATOM 530 CG GLU A 36 -3.996 -2.503 12.497 1.00 13.22 C ATOM 531 CD GLU A 36 -5.294 -2.130 11.778 1.00 52.11 C ATOM 532 OE1 GLU A 36 -5.446 -0.949 11.373 1.00 22.11 O ATOM 533 OE2 GLU A 36 -6.217 -2.963 11.718 1.00 3.41 O ATOM 0 H GLU A 36 -2.227 -0.991 13.807 1.00 22.51 H new ATOM 0 HA GLU A 36 -1.340 -3.376 12.666 1.00 1.32 H new ATOM 0 HB2 GLU A 36 -2.852 -1.027 11.433 1.00 43.43 H new ATOM 0 HB3 GLU A 36 -2.766 -2.634 10.739 1.00 43.43 H new ATOM 0 HG2 GLU A 36 -3.971 -3.579 12.671 1.00 13.22 H new ATOM 0 HG3 GLU A 36 -3.967 -2.021 13.474 1.00 13.22 H new ATOM 538 N ARG A 37 -0.090 -0.629 11.287 1.00 54.35 N ATOM 539 CA ARG A 37 0.967 -0.094 10.454 1.00 71.45 C ATOM 540 C ARG A 37 2.326 -0.532 10.995 1.00 42.12 C ATOM 541 O ARG A 37 3.151 -0.988 10.207 1.00 0.35 O ATOM 542 CB ARG A 37 0.768 1.423 10.383 1.00 52.34 C ATOM 543 CG ARG A 37 1.701 2.125 9.395 1.00 3.14 C ATOM 544 CD ARG A 37 1.219 3.552 9.134 1.00 4.44 C ATOM 545 NE ARG A 37 1.310 4.367 10.352 1.00 75.15 N ATOM 546 CZ ARG A 37 0.752 5.558 10.569 1.00 44.12 C ATOM 547 NH1 ARG A 37 -0.018 6.142 9.648 1.00 12.30 N ATOM 548 NH2 ARG A 37 1.015 6.167 11.716 1.00 14.33 N ATOM 0 H ARG A 37 -0.668 0.088 11.726 1.00 54.35 H new ATOM 0 HA ARG A 37 0.932 -0.480 9.435 1.00 71.45 H new ATOM 0 HB2 ARG A 37 -0.265 1.631 10.103 1.00 52.34 H new ATOM 0 HB3 ARG A 37 0.921 1.846 11.376 1.00 52.34 H new ATOM 0 HG2 ARG A 37 2.716 2.143 9.793 1.00 3.14 H new ATOM 0 HG3 ARG A 37 1.736 1.568 8.458 1.00 3.14 H new ATOM 0 HD2 ARG A 37 1.819 4.004 8.344 1.00 4.44 H new ATOM 0 HD3 ARG A 37 0.188 3.533 8.781 1.00 4.44 H new ATOM 0 HE ARG A 37 1.862 3.979 11.117 1.00 75.15 H new ATOM 0 HH11 ARG A 37 -0.189 5.676 8.757 1.00 12.30 H new ATOM 0 HH12 ARG A 37 -0.435 7.054 9.836 1.00 12.30 H new ATOM 0 HH21 ARG A 37 1.628 5.723 12.400 1.00 14.33 H new ATOM 0 HH22 ARG A 37 0.605 7.079 11.915 1.00 14.33 H new ATOM 559 N SER A 38 2.570 -0.402 12.298 1.00 4.42 N ATOM 560 CA SER A 38 3.818 -0.807 12.936 1.00 20.53 C ATOM 561 C SER A 38 4.065 -2.313 12.731 1.00 33.21 C ATOM 562 O SER A 38 5.160 -2.699 12.320 1.00 53.41 O ATOM 563 CB SER A 38 3.743 -0.363 14.401 1.00 53.30 C ATOM 564 OG SER A 38 4.913 -0.641 15.157 1.00 34.14 O ATOM 0 H SER A 38 1.893 -0.005 12.950 1.00 4.42 H new ATOM 0 HA SER A 38 4.687 -0.327 12.486 1.00 20.53 H new ATOM 0 HB2 SER A 38 3.550 0.709 14.434 1.00 53.30 H new ATOM 0 HB3 SER A 38 2.893 -0.855 14.874 1.00 53.30 H new ATOM 0 HG SER A 38 4.790 -0.328 16.077 1.00 34.14 H new ATOM 569 N GLN A 39 3.046 -3.157 12.934 1.00 1.42 N ATOM 570 CA GLN A 39 3.094 -4.601 12.714 1.00 31.44 C ATOM 571 C GLN A 39 3.530 -4.913 11.283 1.00 54.42 C ATOM 572 O GLN A 39 4.524 -5.612 11.070 1.00 71.50 O ATOM 573 CB GLN A 39 1.707 -5.205 13.007 1.00 34.55 C ATOM 574 CG GLN A 39 1.436 -5.430 14.502 1.00 13.31 C ATOM 575 CD GLN A 39 2.037 -6.746 14.989 1.00 21.22 C ATOM 576 OE1 GLN A 39 3.164 -7.111 14.658 1.00 54.43 O ATOM 577 NE2 GLN A 39 1.290 -7.526 15.746 1.00 24.15 N ATOM 0 H GLN A 39 2.136 -2.839 13.267 1.00 1.42 H new ATOM 0 HA GLN A 39 3.827 -5.044 13.388 1.00 31.44 H new ATOM 0 HB2 GLN A 39 0.940 -4.544 12.603 1.00 34.55 H new ATOM 0 HB3 GLN A 39 1.617 -6.156 12.483 1.00 34.55 H new ATOM 0 HG2 GLN A 39 1.854 -4.604 15.077 1.00 13.31 H new ATOM 0 HG3 GLN A 39 0.361 -5.432 14.682 1.00 13.31 H new ATOM 0 HE21 GLN A 39 0.355 -7.225 16.022 1.00 24.15 H new ATOM 0 HE22 GLN A 39 1.647 -8.430 16.056 1.00 24.15 H new ATOM 584 N ILE A 40 2.810 -4.366 10.299 1.00 63.31 N ATOM 585 CA ILE A 40 3.102 -4.577 8.885 1.00 31.24 C ATOM 586 C ILE A 40 4.532 -4.105 8.581 1.00 52.14 C ATOM 587 O ILE A 40 5.237 -4.779 7.837 1.00 72.44 O ATOM 588 CB ILE A 40 1.999 -3.900 8.032 1.00 43.10 C ATOM 589 CG1 ILE A 40 0.654 -4.642 8.236 1.00 11.42 C ATOM 590 CG2 ILE A 40 2.320 -3.874 6.525 1.00 52.34 C ATOM 591 CD1 ILE A 40 -0.570 -3.856 7.757 1.00 72.43 C ATOM 0 H ILE A 40 2.005 -3.762 10.466 1.00 63.31 H new ATOM 0 HA ILE A 40 3.079 -5.635 8.622 1.00 31.24 H new ATOM 0 HB ILE A 40 1.939 -2.866 8.372 1.00 43.10 H new ATOM 0 HG12 ILE A 40 0.692 -5.594 7.706 1.00 11.42 H new ATOM 0 HG13 ILE A 40 0.534 -4.871 9.295 1.00 11.42 H new ATOM 0 HG21 ILE A 40 1.506 -3.386 5.988 1.00 52.34 H new ATOM 0 HG22 ILE A 40 3.246 -3.323 6.360 1.00 52.34 H new ATOM 0 HG23 ILE A 40 2.435 -4.895 6.160 1.00 52.34 H new ATOM 0 HD11 ILE A 40 -1.471 -4.443 7.934 1.00 72.43 H new ATOM 0 HD12 ILE A 40 -0.636 -2.916 8.304 1.00 72.43 H new ATOM 0 HD13 ILE A 40 -0.475 -3.650 6.691 1.00 72.43 H new ATOM 602 N ALA A 41 4.991 -2.983 9.155 1.00 54.01 N ATOM 603 CA ALA A 41 6.360 -2.502 8.976 1.00 61.20 C ATOM 604 C ALA A 41 7.391 -3.545 9.416 1.00 64.40 C ATOM 605 O ALA A 41 8.385 -3.719 8.711 1.00 11.04 O ATOM 606 CB ALA A 41 6.595 -1.165 9.700 1.00 33.25 C ATOM 0 H ALA A 41 4.420 -2.387 9.755 1.00 54.01 H new ATOM 0 HA ALA A 41 6.494 -2.331 7.908 1.00 61.20 H new ATOM 0 HB1 ALA A 41 7.624 -0.842 9.542 1.00 33.25 H new ATOM 0 HB2 ALA A 41 5.914 -0.412 9.304 1.00 33.25 H new ATOM 0 HB3 ALA A 41 6.414 -1.293 10.767 1.00 33.25 H new ATOM 612 N HIS A 42 7.187 -4.216 10.555 1.00 31.43 N ATOM 613 CA HIS A 42 8.097 -5.253 11.031 1.00 63.53 C ATOM 614 C HIS A 42 8.179 -6.397 10.020 1.00 61.20 C ATOM 615 O HIS A 42 9.283 -6.730 9.584 1.00 44.42 O ATOM 616 CB HIS A 42 7.691 -5.758 12.425 1.00 64.42 C ATOM 617 CG HIS A 42 8.323 -4.946 13.521 1.00 40.43 C ATOM 618 ND1 HIS A 42 9.608 -5.116 13.984 1.00 73.31 N ATOM 619 CD2 HIS A 42 7.775 -3.878 14.177 1.00 41.43 C ATOM 620 CE1 HIS A 42 9.845 -4.158 14.893 1.00 24.42 C ATOM 621 NE2 HIS A 42 8.758 -3.372 15.039 1.00 64.20 N ATOM 0 H HIS A 42 6.388 -4.053 11.168 1.00 31.43 H new ATOM 0 HA HIS A 42 9.091 -4.816 11.127 1.00 63.53 H new ATOM 0 HB2 HIS A 42 6.606 -5.719 12.524 1.00 64.42 H new ATOM 0 HB3 HIS A 42 7.983 -6.803 12.532 1.00 64.42 H new ATOM 0 HD2 HIS A 42 6.772 -3.496 14.054 1.00 41.43 H new ATOM 0 HE1 HIS A 42 10.773 -4.034 15.431 1.00 24.42 H new ATOM 0 HE2 HIS A 42 8.669 -2.566 15.657 1.00 64.20 H new ATOM 628 N ALA A 43 7.039 -6.981 9.637 1.00 12.03 N ATOM 629 CA ALA A 43 6.988 -8.100 8.703 1.00 32.51 C ATOM 630 C ALA A 43 7.674 -7.712 7.390 1.00 23.34 C ATOM 631 O ALA A 43 8.635 -8.350 6.954 1.00 3.13 O ATOM 632 CB ALA A 43 5.529 -8.511 8.470 1.00 64.13 C ATOM 0 H ALA A 43 6.122 -6.685 9.971 1.00 12.03 H new ATOM 0 HA ALA A 43 7.520 -8.954 9.122 1.00 32.51 H new ATOM 0 HB1 ALA A 43 5.494 -9.347 7.772 1.00 64.13 H new ATOM 0 HB2 ALA A 43 5.079 -8.810 9.417 1.00 64.13 H new ATOM 0 HB3 ALA A 43 4.975 -7.669 8.055 1.00 64.13 H new ATOM 638 N LEU A 44 7.189 -6.649 6.756 1.00 34.15 N ATOM 639 CA LEU A 44 7.600 -6.168 5.461 1.00 1.03 C ATOM 640 C LEU A 44 8.885 -5.349 5.472 1.00 40.21 C ATOM 641 O LEU A 44 9.172 -4.773 4.432 1.00 32.35 O ATOM 642 CB LEU A 44 6.450 -5.325 4.886 1.00 55.24 C ATOM 643 CG LEU A 44 5.348 -6.193 4.285 1.00 13.24 C ATOM 644 CD1 LEU A 44 4.545 -7.071 5.237 1.00 32.11 C ATOM 645 CD2 LEU A 44 4.412 -5.266 3.518 1.00 60.50 C ATOM 0 H LEU A 44 6.454 -6.072 7.166 1.00 34.15 H new ATOM 0 HA LEU A 44 7.820 -7.040 4.845 1.00 1.03 H new ATOM 0 HB2 LEU A 44 6.030 -4.700 5.674 1.00 55.24 H new ATOM 0 HB3 LEU A 44 6.840 -4.654 4.121 1.00 55.24 H new ATOM 0 HG LEU A 44 5.858 -6.924 3.658 1.00 13.24 H new ATOM 0 HD11 LEU A 44 3.799 -7.631 4.673 1.00 32.11 H new ATOM 0 HD12 LEU A 44 5.215 -7.766 5.743 1.00 32.11 H new ATOM 0 HD13 LEU A 44 4.046 -6.445 5.976 1.00 32.11 H new ATOM 0 HD21 LEU A 44 3.607 -5.850 3.071 1.00 60.50 H new ATOM 0 HD22 LEU A 44 3.990 -4.529 4.201 1.00 60.50 H new ATOM 0 HD23 LEU A 44 4.969 -4.755 2.732 1.00 60.50 H new ATOM 656 N LYS A 45 9.658 -5.230 6.557 1.00 12.11 N ATOM 657 CA LYS A 45 10.853 -4.360 6.635 1.00 60.52 C ATOM 658 C LYS A 45 10.642 -2.927 6.112 1.00 31.41 C ATOM 659 O LYS A 45 11.583 -2.288 5.623 1.00 51.02 O ATOM 660 CB LYS A 45 12.083 -5.044 6.005 1.00 40.01 C ATOM 661 CG LYS A 45 12.045 -5.244 4.487 1.00 71.53 C ATOM 662 CD LYS A 45 13.362 -5.733 3.893 1.00 32.24 C ATOM 663 CE LYS A 45 13.951 -6.941 4.620 1.00 62.42 C ATOM 664 NZ LYS A 45 13.047 -8.108 4.708 1.00 33.14 N ATOM 0 H LYS A 45 9.475 -5.739 7.421 1.00 12.11 H new ATOM 0 HA LYS A 45 11.048 -4.226 7.699 1.00 60.52 H new ATOM 0 HB2 LYS A 45 12.966 -4.454 6.250 1.00 40.01 H new ATOM 0 HB3 LYS A 45 12.211 -6.019 6.475 1.00 40.01 H new ATOM 0 HG2 LYS A 45 11.261 -5.961 4.245 1.00 71.53 H new ATOM 0 HG3 LYS A 45 11.772 -4.301 4.013 1.00 71.53 H new ATOM 0 HD2 LYS A 45 13.205 -5.991 2.846 1.00 32.24 H new ATOM 0 HD3 LYS A 45 14.086 -4.918 3.915 1.00 32.24 H new ATOM 0 HE2 LYS A 45 14.866 -7.244 4.111 1.00 62.42 H new ATOM 0 HE3 LYS A 45 14.233 -6.639 5.629 1.00 62.42 H new ATOM 0 HZ1 LYS A 45 13.525 -8.880 5.215 1.00 33.14 H new ATOM 0 HZ2 LYS A 45 12.183 -7.840 5.221 1.00 33.14 H new ATOM 0 HZ3 LYS A 45 12.796 -8.426 3.750 1.00 33.14 H new ATOM 674 N LEU A 46 9.403 -2.446 6.154 1.00 52.34 N ATOM 675 CA LEU A 46 9.025 -1.097 5.793 1.00 75.44 C ATOM 676 C LEU A 46 8.996 -0.277 7.071 1.00 40.10 C ATOM 677 O LEU A 46 9.226 -0.775 8.170 1.00 42.30 O ATOM 678 CB LEU A 46 7.648 -1.104 5.098 1.00 53.42 C ATOM 679 CG LEU A 46 7.695 -1.635 3.658 1.00 61.42 C ATOM 680 CD1 LEU A 46 6.282 -1.812 3.095 1.00 53.21 C ATOM 681 CD2 LEU A 46 8.502 -0.752 2.697 1.00 13.12 C ATOM 0 H LEU A 46 8.609 -3.013 6.453 1.00 52.34 H new ATOM 0 HA LEU A 46 9.737 -0.662 5.092 1.00 75.44 H new ATOM 0 HB2 LEU A 46 6.958 -1.715 5.680 1.00 53.42 H new ATOM 0 HB3 LEU A 46 7.248 -0.090 5.091 1.00 53.42 H new ATOM 0 HG LEU A 46 8.205 -2.596 3.725 1.00 61.42 H new ATOM 0 HD11 LEU A 46 6.342 -2.189 2.074 1.00 53.21 H new ATOM 0 HD12 LEU A 46 5.731 -2.521 3.712 1.00 53.21 H new ATOM 0 HD13 LEU A 46 5.766 -0.852 3.098 1.00 53.21 H new ATOM 0 HD21 LEU A 46 8.489 -1.193 1.700 1.00 13.12 H new ATOM 0 HD22 LEU A 46 8.060 0.244 2.660 1.00 13.12 H new ATOM 0 HD23 LEU A 46 9.531 -0.679 3.048 1.00 13.12 H new ATOM 692 N SER A 47 8.669 0.992 6.909 1.00 24.33 N ATOM 693 CA SER A 47 8.552 1.950 7.995 1.00 34.21 C ATOM 694 C SER A 47 7.215 2.664 7.875 1.00 2.31 C ATOM 695 O SER A 47 6.614 2.672 6.801 1.00 15.01 O ATOM 696 CB SER A 47 9.728 2.917 7.931 1.00 54.03 C ATOM 697 OG SER A 47 10.948 2.212 8.068 1.00 0.24 O ATOM 0 H SER A 47 8.472 1.397 5.994 1.00 24.33 H new ATOM 0 HA SER A 47 8.582 1.453 8.965 1.00 34.21 H new ATOM 0 HB2 SER A 47 9.715 3.455 6.983 1.00 54.03 H new ATOM 0 HB3 SER A 47 9.639 3.662 8.722 1.00 54.03 H new ATOM 0 HG SER A 47 11.697 2.843 8.024 1.00 0.24 H new ATOM 702 N GLU A 48 6.756 3.292 8.953 1.00 64.21 N ATOM 703 CA GLU A 48 5.380 3.762 9.089 1.00 51.13 C ATOM 704 C GLU A 48 5.054 4.831 8.045 1.00 11.23 C ATOM 705 O GLU A 48 3.937 4.904 7.539 1.00 3.00 O ATOM 706 CB GLU A 48 5.168 4.280 10.518 1.00 4.04 C ATOM 707 CG GLU A 48 5.292 3.150 11.558 1.00 61.23 C ATOM 708 CD GLU A 48 5.550 3.696 12.960 1.00 1.22 C ATOM 709 OE1 GLU A 48 6.680 4.209 13.202 1.00 73.33 O ATOM 710 OE2 GLU A 48 4.658 3.594 13.819 1.00 21.24 O ATOM 0 H GLU A 48 7.336 3.492 9.768 1.00 64.21 H new ATOM 0 HA GLU A 48 4.695 2.934 8.909 1.00 51.13 H new ATOM 0 HB2 GLU A 48 5.901 5.057 10.736 1.00 4.04 H new ATOM 0 HB3 GLU A 48 4.183 4.740 10.596 1.00 4.04 H new ATOM 0 HG2 GLU A 48 4.377 2.557 11.561 1.00 61.23 H new ATOM 0 HG3 GLU A 48 6.104 2.481 11.273 1.00 61.23 H new ATOM 715 N VAL A 49 6.053 5.626 7.672 1.00 35.41 N ATOM 716 CA VAL A 49 5.981 6.599 6.594 1.00 44.44 C ATOM 717 C VAL A 49 5.901 5.886 5.255 1.00 1.25 C ATOM 718 O VAL A 49 4.988 6.195 4.500 1.00 75.14 O ATOM 719 CB VAL A 49 7.167 7.569 6.714 1.00 24.51 C ATOM 720 CG1 VAL A 49 7.427 8.393 5.455 1.00 75.50 C ATOM 721 CG2 VAL A 49 6.824 8.555 7.831 1.00 21.22 C ATOM 0 H VAL A 49 6.964 5.607 8.130 1.00 35.41 H new ATOM 0 HA VAL A 49 5.073 7.198 6.667 1.00 44.44 H new ATOM 0 HB VAL A 49 8.059 6.971 6.900 1.00 24.51 H new ATOM 0 HG11 VAL A 49 8.279 9.052 5.621 1.00 75.50 H new ATOM 0 HG12 VAL A 49 7.642 7.725 4.621 1.00 75.50 H new ATOM 0 HG13 VAL A 49 6.546 8.991 5.223 1.00 75.50 H new ATOM 0 HG21 VAL A 49 7.641 9.266 7.952 1.00 21.22 H new ATOM 0 HG22 VAL A 49 5.911 9.092 7.574 1.00 21.22 H new ATOM 0 HG23 VAL A 49 6.675 8.011 8.764 1.00 21.22 H new ATOM 731 N GLN A 50 6.788 4.932 4.953 1.00 74.14 N ATOM 732 CA GLN A 50 6.737 4.221 3.685 1.00 72.50 C ATOM 733 C GLN A 50 5.372 3.564 3.509 1.00 74.10 C ATOM 734 O GLN A 50 4.799 3.639 2.420 1.00 21.43 O ATOM 735 CB GLN A 50 7.841 3.161 3.602 1.00 72.33 C ATOM 736 CG GLN A 50 9.262 3.725 3.751 1.00 12.03 C ATOM 737 CD GLN A 50 10.192 3.161 2.683 1.00 14.31 C ATOM 738 OE1 GLN A 50 10.781 2.100 2.866 1.00 60.50 O ATOM 739 NE2 GLN A 50 10.335 3.847 1.566 1.00 73.24 N ATOM 0 H GLN A 50 7.545 4.640 5.571 1.00 74.14 H new ATOM 0 HA GLN A 50 6.896 4.943 2.884 1.00 72.50 H new ATOM 0 HB2 GLN A 50 7.674 2.416 4.379 1.00 72.33 H new ATOM 0 HB3 GLN A 50 7.764 2.646 2.645 1.00 72.33 H new ATOM 0 HG2 GLN A 50 9.235 4.812 3.676 1.00 12.03 H new ATOM 0 HG3 GLN A 50 9.651 3.483 4.740 1.00 12.03 H new ATOM 0 HE21 GLN A 50 9.834 4.726 1.440 1.00 73.24 H new ATOM 0 HE22 GLN A 50 10.947 3.498 0.828 1.00 73.24 H new ATOM 746 N VAL A 51 4.833 2.963 4.579 1.00 55.20 N ATOM 747 CA VAL A 51 3.562 2.268 4.474 1.00 72.20 C ATOM 748 C VAL A 51 2.458 3.284 4.248 1.00 44.31 C ATOM 749 O VAL A 51 1.663 3.151 3.318 1.00 33.51 O ATOM 750 CB VAL A 51 3.322 1.334 5.677 1.00 33.15 C ATOM 751 CG1 VAL A 51 1.926 0.695 5.667 1.00 24.23 C ATOM 752 CG2 VAL A 51 4.361 0.201 5.683 1.00 41.30 C ATOM 0 H VAL A 51 5.255 2.948 5.507 1.00 55.20 H new ATOM 0 HA VAL A 51 3.572 1.603 3.611 1.00 72.20 H new ATOM 0 HB VAL A 51 3.410 1.957 6.567 1.00 33.15 H new ATOM 0 HG11 VAL A 51 1.816 0.048 6.538 1.00 24.23 H new ATOM 0 HG12 VAL A 51 1.168 1.477 5.697 1.00 24.23 H new ATOM 0 HG13 VAL A 51 1.802 0.105 4.759 1.00 24.23 H new ATOM 0 HG21 VAL A 51 4.182 -0.452 6.537 1.00 41.30 H new ATOM 0 HG22 VAL A 51 4.277 -0.375 4.761 1.00 41.30 H new ATOM 0 HG23 VAL A 51 5.362 0.626 5.755 1.00 41.30 H new ATOM 762 N LYS A 52 2.442 4.346 5.056 1.00 34.44 N ATOM 763 CA LYS A 52 1.518 5.446 4.869 1.00 74.25 C ATOM 764 C LYS A 52 1.549 5.931 3.420 1.00 23.40 C ATOM 765 O LYS A 52 0.489 6.045 2.825 1.00 14.01 O ATOM 766 CB LYS A 52 1.804 6.514 5.934 1.00 40.35 C ATOM 767 CG LYS A 52 0.994 7.804 5.721 1.00 43.25 C ATOM 768 CD LYS A 52 1.811 8.832 4.915 1.00 55.04 C ATOM 769 CE LYS A 52 2.157 10.065 5.737 1.00 51.21 C ATOM 770 NZ LYS A 52 3.031 9.798 6.900 1.00 60.45 N ATOM 0 H LYS A 52 3.069 4.460 5.852 1.00 34.44 H new ATOM 0 HA LYS A 52 0.484 5.135 5.022 1.00 74.25 H new ATOM 0 HB2 LYS A 52 1.577 6.107 6.919 1.00 40.35 H new ATOM 0 HB3 LYS A 52 2.867 6.753 5.925 1.00 40.35 H new ATOM 0 HG2 LYS A 52 0.067 7.575 5.195 1.00 43.25 H new ATOM 0 HG3 LYS A 52 0.716 8.228 6.686 1.00 43.25 H new ATOM 0 HD2 LYS A 52 2.730 8.365 4.560 1.00 55.04 H new ATOM 0 HD3 LYS A 52 1.245 9.133 4.033 1.00 55.04 H new ATOM 0 HE2 LYS A 52 2.646 10.793 5.090 1.00 51.21 H new ATOM 0 HE3 LYS A 52 1.233 10.523 6.090 1.00 51.21 H new ATOM 0 HZ1 LYS A 52 3.218 10.688 7.405 1.00 60.45 H new ATOM 0 HZ2 LYS A 52 2.560 9.128 7.541 1.00 60.45 H new ATOM 0 HZ3 LYS A 52 3.930 9.390 6.572 1.00 60.45 H new ATOM 780 N ILE A 53 2.709 6.210 2.832 1.00 64.15 N ATOM 781 CA ILE A 53 2.832 6.770 1.487 1.00 22.51 C ATOM 782 C ILE A 53 2.297 5.792 0.429 1.00 71.30 C ATOM 783 O ILE A 53 1.556 6.228 -0.459 1.00 20.50 O ATOM 784 CB ILE A 53 4.309 7.176 1.251 1.00 24.43 C ATOM 785 CG1 ILE A 53 4.663 8.363 2.178 1.00 55.42 C ATOM 786 CG2 ILE A 53 4.564 7.565 -0.221 1.00 72.42 C ATOM 787 CD1 ILE A 53 6.132 8.782 2.145 1.00 1.05 C ATOM 0 H ILE A 53 3.609 6.050 3.285 1.00 64.15 H new ATOM 0 HA ILE A 53 2.217 7.665 1.393 1.00 22.51 H new ATOM 0 HB ILE A 53 4.942 6.319 1.480 1.00 24.43 H new ATOM 0 HG12 ILE A 53 4.049 9.219 1.900 1.00 55.42 H new ATOM 0 HG13 ILE A 53 4.397 8.099 3.202 1.00 55.42 H new ATOM 0 HG21 ILE A 53 5.610 7.844 -0.348 1.00 72.42 H new ATOM 0 HG22 ILE A 53 4.333 6.717 -0.866 1.00 72.42 H new ATOM 0 HG23 ILE A 53 3.929 8.409 -0.490 1.00 72.42 H new ATOM 0 HD11 ILE A 53 6.287 9.620 2.825 1.00 1.05 H new ATOM 0 HD12 ILE A 53 6.756 7.944 2.454 1.00 1.05 H new ATOM 0 HD13 ILE A 53 6.402 9.082 1.132 1.00 1.05 H new ATOM 798 N TRP A 54 2.644 4.499 0.489 1.00 64.11 N ATOM 799 CA TRP A 54 2.064 3.520 -0.440 1.00 42.31 C ATOM 800 C TRP A 54 0.535 3.539 -0.340 1.00 51.34 C ATOM 801 O TRP A 54 -0.156 3.679 -1.356 1.00 51.43 O ATOM 802 CB TRP A 54 2.596 2.107 -0.184 1.00 1.11 C ATOM 803 CG TRP A 54 2.244 1.121 -1.255 1.00 55.13 C ATOM 804 CD1 TRP A 54 3.036 0.729 -2.275 1.00 11.23 C ATOM 805 CD2 TRP A 54 1.000 0.382 -1.419 1.00 31.44 C ATOM 806 NE1 TRP A 54 2.372 -0.208 -3.041 1.00 41.02 N ATOM 807 CE2 TRP A 54 1.110 -0.472 -2.555 1.00 40.41 C ATOM 808 CE3 TRP A 54 -0.201 0.318 -0.693 1.00 11.45 C ATOM 809 CZ2 TRP A 54 0.084 -1.359 -2.927 1.00 74.53 C ATOM 810 CZ3 TRP A 54 -1.259 -0.513 -1.088 1.00 75.22 C ATOM 811 CH2 TRP A 54 -1.124 -1.347 -2.210 1.00 73.30 C ATOM 0 H TRP A 54 3.310 4.112 1.157 1.00 64.11 H new ATOM 0 HA TRP A 54 2.362 3.805 -1.449 1.00 42.31 H new ATOM 0 HB2 TRP A 54 3.681 2.150 -0.086 1.00 1.11 H new ATOM 0 HB3 TRP A 54 2.204 1.749 0.768 1.00 1.11 H new ATOM 0 HD1 TRP A 54 4.035 1.092 -2.463 1.00 11.23 H new ATOM 0 HE1 TRP A 54 2.769 -0.652 -3.869 1.00 41.02 H new ATOM 0 HE3 TRP A 54 -0.312 0.925 0.193 1.00 11.45 H new ATOM 0 HZ2 TRP A 54 0.223 -2.041 -3.753 1.00 74.53 H new ATOM 0 HZ3 TRP A 54 -2.182 -0.512 -0.527 1.00 75.22 H new ATOM 0 HH2 TRP A 54 -1.945 -1.976 -2.520 1.00 73.30 H new ATOM 821 N PHE A 55 0.006 3.412 0.883 1.00 35.10 N ATOM 822 CA PHE A 55 -1.429 3.344 1.139 1.00 75.42 C ATOM 823 C PHE A 55 -2.111 4.632 0.680 1.00 23.44 C ATOM 824 O PHE A 55 -3.158 4.571 0.046 1.00 40.34 O ATOM 825 CB PHE A 55 -1.704 3.040 2.624 1.00 44.12 C ATOM 826 CG PHE A 55 -1.724 1.554 2.959 1.00 0.40 C ATOM 827 CD1 PHE A 55 -0.554 0.772 2.881 1.00 40.00 C ATOM 828 CD2 PHE A 55 -2.937 0.934 3.320 1.00 1.22 C ATOM 829 CE1 PHE A 55 -0.603 -0.609 3.134 1.00 42.03 C ATOM 830 CE2 PHE A 55 -2.978 -0.449 3.568 1.00 34.10 C ATOM 831 CZ PHE A 55 -1.817 -1.226 3.462 1.00 54.43 C ATOM 0 H PHE A 55 0.573 3.353 1.729 1.00 35.10 H new ATOM 0 HA PHE A 55 -1.854 2.524 0.561 1.00 75.42 H new ATOM 0 HB2 PHE A 55 -0.942 3.529 3.231 1.00 44.12 H new ATOM 0 HB3 PHE A 55 -2.663 3.478 2.902 1.00 44.12 H new ATOM 0 HD1 PHE A 55 0.386 1.237 2.625 1.00 40.00 H new ATOM 0 HD2 PHE A 55 -3.838 1.523 3.406 1.00 1.22 H new ATOM 0 HE1 PHE A 55 0.300 -1.198 3.075 1.00 42.03 H new ATOM 0 HE2 PHE A 55 -3.912 -0.916 3.842 1.00 34.10 H new ATOM 0 HZ PHE A 55 -1.858 -2.292 3.632 1.00 54.43 H new ATOM 840 N GLN A 56 -1.516 5.793 0.943 1.00 35.32 N ATOM 841 CA GLN A 56 -1.980 7.103 0.508 1.00 34.20 C ATOM 842 C GLN A 56 -2.114 7.159 -1.014 1.00 52.31 C ATOM 843 O GLN A 56 -3.132 7.642 -1.505 1.00 64.14 O ATOM 844 CB GLN A 56 -1.010 8.178 1.031 1.00 44.15 C ATOM 845 CG GLN A 56 -1.258 8.528 2.511 1.00 74.11 C ATOM 846 CD GLN A 56 -1.552 9.994 2.778 1.00 21.51 C ATOM 847 OE1 GLN A 56 -2.556 10.329 3.406 1.00 12.30 O ATOM 848 NE2 GLN A 56 -0.680 10.904 2.387 1.00 3.21 N ATOM 0 H GLN A 56 -0.657 5.846 1.491 1.00 35.32 H new ATOM 0 HA GLN A 56 -2.972 7.293 0.919 1.00 34.20 H new ATOM 0 HB2 GLN A 56 0.015 7.827 0.911 1.00 44.15 H new ATOM 0 HB3 GLN A 56 -1.111 9.079 0.426 1.00 44.15 H new ATOM 0 HG2 GLN A 56 -2.095 7.932 2.876 1.00 74.11 H new ATOM 0 HG3 GLN A 56 -0.382 8.236 3.091 1.00 74.11 H new ATOM 0 HE21 GLN A 56 0.151 10.623 1.867 1.00 3.21 H new ATOM 0 HE22 GLN A 56 -0.837 11.888 2.605 1.00 3.21 H new ATOM 855 N ASN A 57 -1.133 6.640 -1.756 1.00 31.42 N ATOM 856 CA ASN A 57 -1.145 6.646 -3.211 1.00 34.14 C ATOM 857 C ASN A 57 -2.305 5.798 -3.718 1.00 12.12 C ATOM 858 O ASN A 57 -3.066 6.228 -4.582 1.00 32.44 O ATOM 859 CB ASN A 57 0.191 6.109 -3.739 1.00 43.02 C ATOM 860 CG ASN A 57 1.165 7.230 -4.027 1.00 73.43 C ATOM 861 OD1 ASN A 57 1.024 7.904 -5.041 1.00 61.35 O ATOM 862 ND2 ASN A 57 2.110 7.492 -3.139 1.00 11.32 N ATOM 0 H ASN A 57 -0.304 6.201 -1.356 1.00 31.42 H new ATOM 0 HA ASN A 57 -1.277 7.666 -3.573 1.00 34.14 H new ATOM 0 HB2 ASN A 57 0.625 5.428 -3.007 1.00 43.02 H new ATOM 0 HB3 ASN A 57 0.019 5.533 -4.648 1.00 43.02 H new ATOM 0 HD21 ASN A 57 2.747 8.274 -3.288 1.00 11.32 H new ATOM 0 HD22 ASN A 57 2.201 6.912 -2.305 1.00 11.32 H new ATOM 868 N ARG A 58 -2.465 4.597 -3.159 1.00 63.31 N ATOM 869 CA ARG A 58 -3.548 3.679 -3.493 1.00 62.55 C ATOM 870 C ARG A 58 -4.899 4.343 -3.199 1.00 40.21 C ATOM 871 O ARG A 58 -5.805 4.313 -4.035 1.00 14.02 O ATOM 872 CB ARG A 58 -3.326 2.369 -2.705 1.00 54.22 C ATOM 873 CG ARG A 58 -3.542 1.080 -3.519 1.00 43.11 C ATOM 874 CD ARG A 58 -2.452 0.806 -4.573 1.00 61.54 C ATOM 875 NE ARG A 58 -2.566 -0.570 -5.097 1.00 14.04 N ATOM 876 CZ ARG A 58 -1.626 -1.349 -5.657 1.00 12.04 C ATOM 877 NH1 ARG A 58 -0.435 -0.896 -6.040 1.00 44.13 N ATOM 878 NH2 ARG A 58 -1.900 -2.630 -5.843 1.00 2.23 N ATOM 0 H ARG A 58 -1.832 4.231 -2.448 1.00 63.31 H new ATOM 0 HA ARG A 58 -3.554 3.434 -4.555 1.00 62.55 H new ATOM 0 HB2 ARG A 58 -2.310 2.367 -2.311 1.00 54.22 H new ATOM 0 HB3 ARG A 58 -4.000 2.358 -1.849 1.00 54.22 H new ATOM 0 HG2 ARG A 58 -3.588 0.234 -2.833 1.00 43.11 H new ATOM 0 HG3 ARG A 58 -4.509 1.138 -4.019 1.00 43.11 H new ATOM 0 HD2 ARG A 58 -2.543 1.521 -5.391 1.00 61.54 H new ATOM 0 HD3 ARG A 58 -1.467 0.951 -4.130 1.00 61.54 H new ATOM 0 HE ARG A 58 -3.493 -0.990 -5.023 1.00 14.04 H new ATOM 0 HH11 ARG A 58 -0.199 0.088 -5.913 1.00 44.13 H new ATOM 0 HH12 ARG A 58 0.242 -1.533 -6.460 1.00 44.13 H new ATOM 0 HH21 ARG A 58 -2.807 -3.003 -5.563 1.00 2.23 H new ATOM 0 HH22 ARG A 58 -1.204 -3.244 -6.266 1.00 2.23 H new ATOM 889 N ARG A 59 -5.029 4.977 -2.029 1.00 31.54 N ATOM 890 CA ARG A 59 -6.239 5.630 -1.534 1.00 73.24 C ATOM 891 C ARG A 59 -6.624 6.848 -2.372 1.00 40.15 C ATOM 892 O ARG A 59 -7.812 7.128 -2.503 1.00 53.11 O ATOM 893 CB ARG A 59 -6.000 6.038 -0.070 1.00 32.12 C ATOM 894 CG ARG A 59 -7.274 6.334 0.727 1.00 55.45 C ATOM 895 CD ARG A 59 -6.977 7.269 1.906 1.00 21.32 C ATOM 896 NE ARG A 59 -6.711 8.646 1.447 1.00 54.03 N ATOM 897 CZ ARG A 59 -7.602 9.635 1.312 1.00 40.24 C ATOM 898 NH1 ARG A 59 -8.825 9.516 1.814 1.00 42.21 N ATOM 899 NH2 ARG A 59 -7.256 10.741 0.665 1.00 33.11 N ATOM 0 H ARG A 59 -4.253 5.051 -1.371 1.00 31.54 H new ATOM 0 HA ARG A 59 -7.071 4.930 -1.607 1.00 73.24 H new ATOM 0 HB2 ARG A 59 -5.451 5.240 0.431 1.00 32.12 H new ATOM 0 HB3 ARG A 59 -5.363 6.922 -0.053 1.00 32.12 H new ATOM 0 HG2 ARG A 59 -8.018 6.790 0.074 1.00 55.45 H new ATOM 0 HG3 ARG A 59 -7.702 5.402 1.096 1.00 55.45 H new ATOM 0 HD2 ARG A 59 -7.823 7.270 2.594 1.00 21.32 H new ATOM 0 HD3 ARG A 59 -6.116 6.896 2.460 1.00 21.32 H new ATOM 0 HE ARG A 59 -5.745 8.868 1.207 1.00 54.03 H new ATOM 0 HH11 ARG A 59 -9.093 8.665 2.308 1.00 42.21 H new ATOM 0 HH12 ARG A 59 -9.497 10.276 1.706 1.00 42.21 H new ATOM 0 HH21 ARG A 59 -6.318 10.832 0.276 1.00 33.11 H new ATOM 0 HH22 ARG A 59 -7.929 11.500 0.557 1.00 33.11 H new ATOM 910 N ALA A 60 -5.661 7.592 -2.912 1.00 53.34 N ATOM 911 CA ALA A 60 -5.940 8.793 -3.687 1.00 41.41 C ATOM 912 C ALA A 60 -6.773 8.449 -4.918 1.00 41.34 C ATOM 913 O ALA A 60 -7.869 8.984 -5.070 1.00 14.24 O ATOM 914 CB ALA A 60 -4.621 9.463 -4.059 1.00 15.13 C ATOM 0 H ALA A 60 -4.668 7.377 -2.823 1.00 53.34 H new ATOM 0 HA ALA A 60 -6.525 9.494 -3.092 1.00 41.41 H new ATOM 0 HB1 ALA A 60 -4.821 10.363 -4.640 1.00 15.13 H new ATOM 0 HB2 ALA A 60 -4.080 9.730 -3.151 1.00 15.13 H new ATOM 0 HB3 ALA A 60 -4.018 8.775 -4.652 1.00 15.13 H new ATOM 920 N LYS A 61 -6.295 7.515 -5.750 1.00 73.31 N ATOM 921 CA LYS A 61 -6.990 7.107 -6.973 1.00 32.43 C ATOM 922 C LYS A 61 -8.433 6.677 -6.672 1.00 21.31 C ATOM 923 O LYS A 61 -9.353 7.090 -7.372 1.00 74.52 O ATOM 924 CB LYS A 61 -6.152 6.035 -7.695 1.00 1.13 C ATOM 925 CG LYS A 61 -6.713 5.665 -9.077 1.00 34.40 C ATOM 926 CD LYS A 61 -5.768 4.713 -9.828 1.00 4.30 C ATOM 927 CE LYS A 61 -6.452 4.047 -11.030 1.00 15.33 C ATOM 928 NZ LYS A 61 -6.398 4.860 -12.262 1.00 55.22 N ATOM 0 H LYS A 61 -5.416 7.022 -5.593 1.00 73.31 H new ATOM 0 HA LYS A 61 -7.085 7.952 -7.655 1.00 32.43 H new ATOM 0 HB2 LYS A 61 -5.130 6.396 -7.809 1.00 1.13 H new ATOM 0 HB3 LYS A 61 -6.106 5.139 -7.076 1.00 1.13 H new ATOM 0 HG2 LYS A 61 -7.689 5.195 -8.961 1.00 34.40 H new ATOM 0 HG3 LYS A 61 -6.863 6.570 -9.665 1.00 34.40 H new ATOM 0 HD2 LYS A 61 -4.894 5.267 -10.170 1.00 4.30 H new ATOM 0 HD3 LYS A 61 -5.410 3.944 -9.143 1.00 4.30 H new ATOM 0 HE2 LYS A 61 -5.980 3.083 -11.219 1.00 15.33 H new ATOM 0 HE3 LYS A 61 -7.494 3.848 -10.781 1.00 15.33 H new ATOM 0 HZ1 LYS A 61 -6.877 4.353 -13.034 1.00 55.22 H new ATOM 0 HZ2 LYS A 61 -6.873 5.770 -12.098 1.00 55.22 H new ATOM 0 HZ3 LYS A 61 -5.406 5.029 -12.523 1.00 55.22 H new ATOM 938 N TRP A 62 -8.660 5.941 -5.578 1.00 21.20 N ATOM 939 CA TRP A 62 -9.992 5.542 -5.120 1.00 52.03 C ATOM 940 C TRP A 62 -10.940 6.741 -5.003 1.00 12.10 C ATOM 941 O TRP A 62 -12.108 6.622 -5.369 1.00 42.24 O ATOM 942 CB TRP A 62 -9.893 4.758 -3.800 1.00 63.23 C ATOM 943 CG TRP A 62 -11.145 4.646 -2.986 1.00 35.31 C ATOM 944 CD1 TRP A 62 -12.223 3.895 -3.300 1.00 21.42 C ATOM 945 CD2 TRP A 62 -11.472 5.290 -1.717 1.00 53.32 C ATOM 946 NE1 TRP A 62 -13.181 4.031 -2.318 1.00 43.34 N ATOM 947 CE2 TRP A 62 -12.760 4.853 -1.296 1.00 14.01 C ATOM 948 CE3 TRP A 62 -10.801 6.196 -0.872 1.00 55.41 C ATOM 949 CZ2 TRP A 62 -13.332 5.262 -0.079 1.00 31.44 C ATOM 950 CZ3 TRP A 62 -11.354 6.611 0.355 1.00 33.23 C ATOM 951 CH2 TRP A 62 -12.616 6.135 0.759 1.00 61.52 C ATOM 0 H TRP A 62 -7.909 5.601 -4.977 1.00 21.20 H new ATOM 0 HA TRP A 62 -10.423 4.882 -5.873 1.00 52.03 H new ATOM 0 HB2 TRP A 62 -9.545 3.751 -4.028 1.00 63.23 H new ATOM 0 HB3 TRP A 62 -9.127 5.227 -3.183 1.00 63.23 H new ATOM 0 HD1 TRP A 62 -12.320 3.282 -4.184 1.00 21.42 H new ATOM 0 HE1 TRP A 62 -14.094 3.577 -2.345 1.00 43.34 H new ATOM 0 HE3 TRP A 62 -9.838 6.582 -1.173 1.00 55.41 H new ATOM 0 HZ2 TRP A 62 -14.311 4.909 0.209 1.00 31.44 H new ATOM 0 HZ3 TRP A 62 -10.809 7.296 0.987 1.00 33.23 H new ATOM 0 HH2 TRP A 62 -13.032 6.439 1.708 1.00 61.52 H new ATOM 961 N LYS A 63 -10.482 7.917 -4.560 1.00 32.43 N ATOM 962 CA LYS A 63 -11.361 9.082 -4.445 1.00 54.45 C ATOM 963 C LYS A 63 -11.917 9.515 -5.805 1.00 33.53 C ATOM 964 O LYS A 63 -13.122 9.780 -5.894 1.00 60.44 O ATOM 965 CB LYS A 63 -10.653 10.235 -3.718 1.00 23.12 C ATOM 966 CG LYS A 63 -10.283 9.843 -2.278 1.00 15.20 C ATOM 967 CD LYS A 63 -10.403 11.007 -1.288 1.00 71.55 C ATOM 968 CE LYS A 63 -11.859 11.258 -0.875 1.00 31.30 C ATOM 969 NZ LYS A 63 -11.960 12.270 0.198 1.00 21.44 N ATOM 0 H LYS A 63 -9.516 8.085 -4.278 1.00 32.43 H new ATOM 0 HA LYS A 63 -12.219 8.790 -3.839 1.00 54.45 H new ATOM 0 HB2 LYS A 63 -9.752 10.514 -4.264 1.00 23.12 H new ATOM 0 HB3 LYS A 63 -11.301 11.111 -3.704 1.00 23.12 H new ATOM 0 HG2 LYS A 63 -10.930 9.029 -1.952 1.00 15.20 H new ATOM 0 HG3 LYS A 63 -9.261 9.464 -2.262 1.00 15.20 H new ATOM 0 HD2 LYS A 63 -9.806 10.793 -0.402 1.00 71.55 H new ATOM 0 HD3 LYS A 63 -9.992 11.911 -1.738 1.00 71.55 H new ATOM 0 HE2 LYS A 63 -12.430 11.590 -1.742 1.00 31.30 H new ATOM 0 HE3 LYS A 63 -12.307 10.324 -0.536 1.00 31.30 H new ATOM 0 HZ1 LYS A 63 -12.959 12.411 0.449 1.00 21.44 H new ATOM 0 HZ2 LYS A 63 -11.436 11.943 1.034 1.00 21.44 H new ATOM 0 HZ3 LYS A 63 -11.556 13.169 -0.134 1.00 21.44 H new