USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=10 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 Set 1.1: A 38 SER OG : rot -29:sc= 0.0207 USER MOD Set 1.2: A 42 HIS : no HD1:sc= -0.33 X(o=-0.31,f=-0.002) USER MOD Set 2.1: A 15 THR OG1 : rot -118:sc= 1.45 USER MOD Set 2.2: A 18 GLN : amide:sc= 1.19 K(o=2.6,f=0.079) USER MOD Single : A 16 SER OG : rot 180:sc= 0.00986 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.131 X(o=-0.13,f=0) 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+ -179:sc= 0 (180deg=-0.000507) 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 39 GLN : amide:sc= 0.39 X(o=0.39,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= -0.151 X(o=-0.15,f=-0.23) USER MOD Single : A 52 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00298) USER MOD Single : A 56 GLN : amide:sc= -0.227 X(o=-0.23,f=-0.026) USER MOD Single : A 57 ASN : amide:sc= -0.132 K(o=-0.13,f=-0.65) 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 12.192 0.387 -4.150 1.00 74.14 N ATOM 173 CA ALA A 13 11.735 0.726 -2.807 1.00 30.44 C ATOM 174 C ALA A 13 11.071 -0.454 -2.086 1.00 42.01 C ATOM 175 O ALA A 13 11.235 -0.612 -0.871 1.00 25.42 O ATOM 176 CB ALA A 13 10.735 1.877 -2.927 1.00 1.12 C ATOM 0 HA ALA A 13 12.604 1.006 -2.212 1.00 30.44 H new ATOM 0 HB1 ALA A 13 10.376 2.152 -1.935 1.00 1.12 H new ATOM 0 HB2 ALA A 13 11.223 2.736 -3.387 1.00 1.12 H new ATOM 0 HB3 ALA A 13 9.893 1.564 -3.544 1.00 1.12 H new ATOM 182 N PHE A 14 10.338 -1.279 -2.835 1.00 2.23 N ATOM 183 CA PHE A 14 9.579 -2.433 -2.365 1.00 72.44 C ATOM 184 C PHE A 14 10.053 -3.683 -3.125 1.00 65.40 C ATOM 185 O PHE A 14 11.041 -3.612 -3.869 1.00 10.34 O ATOM 186 CB PHE A 14 8.078 -2.139 -2.480 1.00 63.33 C ATOM 187 CG PHE A 14 7.660 -0.890 -1.707 1.00 45.32 C ATOM 188 CD1 PHE A 14 7.291 -0.935 -0.346 1.00 51.01 C ATOM 189 CD2 PHE A 14 7.665 0.345 -2.371 1.00 14.41 C ATOM 190 CE1 PHE A 14 6.867 0.237 0.314 1.00 43.12 C ATOM 191 CE2 PHE A 14 7.279 1.525 -1.707 1.00 2.14 C ATOM 192 CZ PHE A 14 6.867 1.467 -0.365 1.00 50.31 C ATOM 0 H PHE A 14 10.255 -1.150 -3.843 1.00 2.23 H new ATOM 0 HA PHE A 14 9.757 -2.634 -1.309 1.00 72.44 H new ATOM 0 HB2 PHE A 14 7.816 -2.015 -3.531 1.00 63.33 H new ATOM 0 HB3 PHE A 14 7.515 -2.996 -2.110 1.00 63.33 H new ATOM 0 HD1 PHE A 14 7.333 -1.870 0.192 1.00 51.01 H new ATOM 0 HD2 PHE A 14 7.969 0.392 -3.406 1.00 14.41 H new ATOM 0 HE1 PHE A 14 6.542 0.189 1.343 1.00 43.12 H new ATOM 0 HE2 PHE A 14 7.300 2.471 -2.227 1.00 2.14 H new ATOM 0 HZ PHE A 14 6.551 2.366 0.143 1.00 50.31 H new ATOM 201 N THR A 15 9.382 -4.821 -2.946 1.00 44.01 N ATOM 202 CA THR A 15 9.659 -6.076 -3.642 1.00 54.04 C ATOM 203 C THR A 15 8.355 -6.536 -4.313 1.00 11.01 C ATOM 204 O THR A 15 7.341 -5.854 -4.177 1.00 44.00 O ATOM 205 CB THR A 15 10.269 -7.110 -2.672 1.00 33.53 C ATOM 206 OG1 THR A 15 9.256 -7.699 -1.909 1.00 5.23 O ATOM 207 CG2 THR A 15 11.312 -6.530 -1.710 1.00 14.34 C ATOM 0 H THR A 15 8.604 -4.896 -2.290 1.00 44.01 H new ATOM 0 HA THR A 15 10.409 -5.947 -4.422 1.00 54.04 H new ATOM 0 HB THR A 15 10.779 -7.837 -3.304 1.00 33.53 H new ATOM 0 HG1 THR A 15 9.406 -7.505 -0.960 1.00 5.23 H new ATOM 0 HG21 THR A 15 11.691 -7.322 -1.063 1.00 14.34 H new ATOM 0 HG22 THR A 15 12.136 -6.103 -2.281 1.00 14.34 H new ATOM 0 HG23 THR A 15 10.852 -5.752 -1.100 1.00 14.34 H new ATOM 215 N SER A 16 8.333 -7.669 -5.023 1.00 30.23 N ATOM 216 CA SER A 16 7.070 -8.235 -5.503 1.00 21.13 C ATOM 217 C SER A 16 6.193 -8.711 -4.348 1.00 45.04 C ATOM 218 O SER A 16 4.969 -8.713 -4.466 1.00 21.21 O ATOM 219 CB SER A 16 7.332 -9.384 -6.480 1.00 75.42 C ATOM 220 OG SER A 16 8.353 -10.250 -6.016 1.00 34.55 O ATOM 0 H SER A 16 9.163 -8.205 -5.275 1.00 30.23 H new ATOM 0 HA SER A 16 6.533 -7.443 -6.025 1.00 21.13 H new ATOM 0 HB2 SER A 16 6.413 -9.952 -6.627 1.00 75.42 H new ATOM 0 HB3 SER A 16 7.614 -8.977 -7.451 1.00 75.42 H new ATOM 0 HG SER A 16 8.490 -10.971 -6.665 1.00 34.55 H new ATOM 225 N GLU A 17 6.835 -9.127 -3.260 1.00 30.41 N ATOM 226 CA GLU A 17 6.226 -9.662 -2.067 1.00 34.31 C ATOM 227 C GLU A 17 5.674 -8.521 -1.235 1.00 5.25 C ATOM 228 O GLU A 17 4.470 -8.470 -1.020 1.00 33.21 O ATOM 229 CB GLU A 17 7.298 -10.454 -1.335 1.00 65.43 C ATOM 230 CG GLU A 17 6.681 -11.179 -0.143 1.00 22.43 C ATOM 231 CD GLU A 17 7.714 -11.953 0.667 1.00 51.24 C ATOM 232 OE1 GLU A 17 8.884 -11.503 0.752 1.00 11.12 O ATOM 233 OE2 GLU A 17 7.325 -13.006 1.221 1.00 41.40 O ATOM 0 H GLU A 17 7.852 -9.094 -3.193 1.00 30.41 H new ATOM 0 HA GLU A 17 5.389 -10.323 -2.290 1.00 34.31 H new ATOM 0 HB2 GLU A 17 7.757 -11.174 -2.012 1.00 65.43 H new ATOM 0 HB3 GLU A 17 8.089 -9.785 -0.996 1.00 65.43 H new ATOM 0 HG2 GLU A 17 6.186 -10.454 0.503 1.00 22.43 H new ATOM 0 HG3 GLU A 17 5.913 -11.866 -0.498 1.00 22.43 H new ATOM 238 N GLN A 18 6.520 -7.560 -0.845 1.00 1.11 N ATOM 239 CA GLN A 18 6.082 -6.386 -0.105 1.00 72.22 C ATOM 240 C GLN A 18 4.984 -5.625 -0.852 1.00 71.21 C ATOM 241 O GLN A 18 4.246 -4.884 -0.218 1.00 34.15 O ATOM 242 CB GLN A 18 7.268 -5.441 0.192 1.00 14.35 C ATOM 243 CG GLN A 18 7.845 -5.582 1.611 1.00 45.31 C ATOM 244 CD GLN A 18 9.091 -6.462 1.750 1.00 12.24 C ATOM 245 OE1 GLN A 18 9.379 -7.327 0.930 1.00 70.33 O ATOM 246 NE2 GLN A 18 9.893 -6.199 2.771 1.00 33.52 N ATOM 0 H GLN A 18 7.522 -7.580 -1.036 1.00 1.11 H new ATOM 0 HA GLN A 18 5.670 -6.741 0.840 1.00 72.22 H new ATOM 0 HB2 GLN A 18 8.061 -5.632 -0.531 1.00 14.35 H new ATOM 0 HB3 GLN A 18 6.943 -4.411 0.044 1.00 14.35 H new ATOM 0 HG2 GLN A 18 8.086 -4.586 1.984 1.00 45.31 H new ATOM 0 HG3 GLN A 18 7.067 -5.985 2.259 1.00 45.31 H new ATOM 0 HE21 GLN A 18 9.640 -5.477 3.445 1.00 33.52 H new ATOM 0 HE22 GLN A 18 10.763 -6.719 2.883 1.00 33.52 H new ATOM 253 N LEU A 19 4.874 -5.737 -2.179 1.00 10.22 N ATOM 254 CA LEU A 19 3.781 -5.137 -2.937 1.00 43.11 C ATOM 255 C LEU A 19 2.522 -6.002 -2.905 1.00 4.34 C ATOM 256 O LEU A 19 1.428 -5.444 -2.808 1.00 65.22 O ATOM 257 CB LEU A 19 4.258 -4.869 -4.379 1.00 2.13 C ATOM 258 CG LEU A 19 5.137 -3.611 -4.500 1.00 62.51 C ATOM 259 CD1 LEU A 19 5.772 -3.508 -5.884 1.00 65.42 C ATOM 260 CD2 LEU A 19 4.341 -2.324 -4.308 1.00 53.11 C ATOM 0 H LEU A 19 5.543 -6.248 -2.755 1.00 10.22 H new ATOM 0 HA LEU A 19 3.505 -4.190 -2.472 1.00 43.11 H new ATOM 0 HB2 LEU A 19 4.819 -5.733 -4.736 1.00 2.13 H new ATOM 0 HB3 LEU A 19 3.389 -4.762 -5.029 1.00 2.13 H new ATOM 0 HG LEU A 19 5.890 -3.716 -3.719 1.00 62.51 H new ATOM 0 HD11 LEU A 19 6.386 -2.609 -5.937 1.00 65.42 H new ATOM 0 HD12 LEU A 19 6.395 -4.384 -6.065 1.00 65.42 H new ATOM 0 HD13 LEU A 19 4.989 -3.457 -6.641 1.00 65.42 H new ATOM 0 HD21 LEU A 19 5.007 -1.467 -4.403 1.00 53.11 H new ATOM 0 HD22 LEU A 19 3.560 -2.263 -5.066 1.00 53.11 H new ATOM 0 HD23 LEU A 19 3.886 -2.322 -3.318 1.00 53.11 H new ATOM 271 N LEU A 20 2.640 -7.329 -2.985 1.00 62.12 N ATOM 272 CA LEU A 20 1.493 -8.233 -2.957 1.00 4.45 C ATOM 273 C LEU A 20 0.869 -8.299 -1.559 1.00 42.33 C ATOM 274 O LEU A 20 -0.350 -8.320 -1.435 1.00 73.41 O ATOM 275 CB LEU A 20 1.928 -9.622 -3.446 1.00 11.23 C ATOM 276 CG LEU A 20 0.725 -10.581 -3.586 1.00 51.21 C ATOM 277 CD1 LEU A 20 0.766 -11.304 -4.938 1.00 61.11 C ATOM 278 CD2 LEU A 20 0.721 -11.616 -2.458 1.00 2.15 C ATOM 0 H LEU A 20 3.537 -7.806 -3.071 1.00 62.12 H new ATOM 0 HA LEU A 20 0.723 -7.850 -3.626 1.00 4.45 H new ATOM 0 HB2 LEU A 20 2.432 -9.528 -4.408 1.00 11.23 H new ATOM 0 HB3 LEU A 20 2.650 -10.044 -2.747 1.00 11.23 H new ATOM 0 HG LEU A 20 -0.185 -9.984 -3.525 1.00 51.21 H new ATOM 0 HD11 LEU A 20 -0.089 -11.975 -5.018 1.00 61.11 H new ATOM 0 HD12 LEU A 20 0.729 -10.571 -5.744 1.00 61.11 H new ATOM 0 HD13 LEU A 20 1.688 -11.881 -5.014 1.00 61.11 H new ATOM 0 HD21 LEU A 20 -0.135 -12.280 -2.577 1.00 2.15 H new ATOM 0 HD22 LEU A 20 1.641 -12.199 -2.496 1.00 2.15 H new ATOM 0 HD23 LEU A 20 0.654 -11.106 -1.497 1.00 2.15 H new ATOM 289 N GLU A 21 1.693 -8.294 -0.512 1.00 71.20 N ATOM 290 CA GLU A 21 1.264 -8.306 0.883 1.00 41.00 C ATOM 291 C GLU A 21 0.495 -7.039 1.266 1.00 4.15 C ATOM 292 O GLU A 21 -0.235 -7.028 2.256 1.00 43.12 O ATOM 293 CB GLU A 21 2.511 -8.431 1.774 1.00 65.53 C ATOM 294 CG GLU A 21 2.975 -9.881 1.929 1.00 30.41 C ATOM 295 CD GLU A 21 1.992 -10.652 2.805 1.00 54.01 C ATOM 296 OE1 GLU A 21 1.977 -10.449 4.042 1.00 63.30 O ATOM 297 OE2 GLU A 21 1.163 -11.411 2.254 1.00 14.13 O ATOM 0 H GLU A 21 2.708 -8.281 -0.616 1.00 71.20 H new ATOM 0 HA GLU A 21 0.590 -9.151 1.024 1.00 41.00 H new ATOM 0 HB2 GLU A 21 3.320 -7.837 1.348 1.00 65.53 H new ATOM 0 HB3 GLU A 21 2.294 -8.015 2.758 1.00 65.53 H new ATOM 0 HG2 GLU A 21 3.051 -10.354 0.950 1.00 30.41 H new ATOM 0 HG3 GLU A 21 3.970 -9.908 2.374 1.00 30.41 H new ATOM 302 N LEU A 22 0.661 -5.963 0.505 1.00 31.12 N ATOM 303 CA LEU A 22 0.190 -4.635 0.870 1.00 72.40 C ATOM 304 C LEU A 22 -1.169 -4.356 0.256 1.00 70.23 C ATOM 305 O LEU A 22 -2.015 -3.712 0.876 1.00 5.05 O ATOM 306 CB LEU A 22 1.240 -3.630 0.381 1.00 62.12 C ATOM 307 CG LEU A 22 2.085 -3.046 1.525 1.00 62.54 C ATOM 308 CD1 LEU A 22 2.773 -4.128 2.375 1.00 22.51 C ATOM 309 CD2 LEU A 22 3.081 -1.992 1.002 1.00 1.25 C ATOM 0 H LEU A 22 1.135 -5.991 -0.398 1.00 31.12 H new ATOM 0 HA LEU A 22 0.065 -4.554 1.950 1.00 72.40 H new ATOM 0 HB2 LEU A 22 1.898 -4.120 -0.337 1.00 62.12 H new ATOM 0 HB3 LEU A 22 0.740 -2.818 -0.147 1.00 62.12 H new ATOM 0 HG LEU A 22 1.395 -2.539 2.199 1.00 62.54 H new ATOM 0 HD11 LEU A 22 3.354 -3.654 3.166 1.00 22.51 H new ATOM 0 HD12 LEU A 22 2.018 -4.777 2.819 1.00 22.51 H new ATOM 0 HD13 LEU A 22 3.435 -4.721 1.743 1.00 22.51 H new ATOM 0 HD21 LEU A 22 3.664 -1.598 1.834 1.00 1.25 H new ATOM 0 HD22 LEU A 22 3.751 -2.453 0.276 1.00 1.25 H new ATOM 0 HD23 LEU A 22 2.533 -1.179 0.525 1.00 1.25 H new ATOM 320 N GLU A 23 -1.414 -4.855 -0.955 1.00 25.44 N ATOM 321 CA GLU A 23 -2.746 -4.813 -1.539 1.00 45.41 C ATOM 322 C GLU A 23 -3.717 -5.749 -0.807 1.00 51.44 C ATOM 323 O GLU A 23 -4.927 -5.507 -0.853 1.00 43.34 O ATOM 324 CB GLU A 23 -2.657 -5.087 -3.044 1.00 12.22 C ATOM 325 CG GLU A 23 -2.001 -6.414 -3.442 1.00 61.10 C ATOM 326 CD GLU A 23 -2.562 -6.895 -4.784 1.00 1.01 C ATOM 327 OE1 GLU A 23 -2.423 -6.154 -5.788 1.00 52.34 O ATOM 328 OE2 GLU A 23 -3.229 -7.965 -4.804 1.00 32.32 O ATOM 0 H GLU A 23 -0.707 -5.291 -1.546 1.00 25.44 H new ATOM 0 HA GLU A 23 -3.162 -3.814 -1.412 1.00 45.41 H new ATOM 0 HB2 GLU A 23 -3.665 -5.063 -3.459 1.00 12.22 H new ATOM 0 HB3 GLU A 23 -2.100 -4.274 -3.510 1.00 12.22 H new ATOM 0 HG2 GLU A 23 -0.921 -6.288 -3.515 1.00 61.10 H new ATOM 0 HG3 GLU A 23 -2.183 -7.164 -2.673 1.00 61.10 H new ATOM 333 N LYS A 24 -3.175 -6.744 -0.094 1.00 43.12 N ATOM 334 CA LYS A 24 -3.875 -7.737 0.708 1.00 31.12 C ATOM 335 C LYS A 24 -4.768 -7.039 1.746 1.00 43.21 C ATOM 336 O LYS A 24 -5.994 -7.171 1.685 1.00 44.14 O ATOM 337 CB LYS A 24 -2.810 -8.682 1.319 1.00 71.32 C ATOM 338 CG LYS A 24 -3.068 -10.192 1.167 1.00 1.35 C ATOM 339 CD LYS A 24 -2.127 -10.879 0.165 1.00 21.21 C ATOM 340 CE LYS A 24 -2.498 -10.576 -1.289 1.00 20.32 C ATOM 341 NZ LYS A 24 -3.463 -11.561 -1.818 1.00 42.11 N ATOM 0 H LYS A 24 -2.165 -6.880 -0.065 1.00 43.12 H new ATOM 0 HA LYS A 24 -4.553 -8.345 0.109 1.00 31.12 H new ATOM 0 HB2 LYS A 24 -1.847 -8.452 0.863 1.00 71.32 H new ATOM 0 HB3 LYS A 24 -2.721 -8.456 2.382 1.00 71.32 H new ATOM 0 HG2 LYS A 24 -2.960 -10.670 2.141 1.00 1.35 H new ATOM 0 HG3 LYS A 24 -4.099 -10.346 0.849 1.00 1.35 H new ATOM 0 HD2 LYS A 24 -1.103 -10.554 0.351 1.00 21.21 H new ATOM 0 HD3 LYS A 24 -2.153 -11.957 0.327 1.00 21.21 H new ATOM 0 HE2 LYS A 24 -2.925 -9.575 -1.356 1.00 20.32 H new ATOM 0 HE3 LYS A 24 -1.598 -10.581 -1.904 1.00 20.32 H new ATOM 0 HZ1 LYS A 24 -3.693 -11.326 -2.805 1.00 42.11 H new ATOM 0 HZ2 LYS A 24 -3.046 -12.513 -1.777 1.00 42.11 H new ATOM 0 HZ3 LYS A 24 -4.331 -11.538 -1.246 1.00 42.11 H new ATOM 351 N GLU A 25 -4.179 -6.246 2.646 1.00 45.33 N ATOM 352 CA GLU A 25 -4.884 -5.535 3.722 1.00 72.33 C ATOM 353 C GLU A 25 -5.894 -4.519 3.155 1.00 10.12 C ATOM 354 O GLU A 25 -6.943 -4.243 3.752 1.00 51.00 O ATOM 355 CB GLU A 25 -3.832 -4.829 4.615 1.00 71.52 C ATOM 356 CG GLU A 25 -3.753 -5.373 6.059 1.00 73.51 C ATOM 357 CD GLU A 25 -4.581 -4.631 7.128 1.00 22.41 C ATOM 358 OE1 GLU A 25 -5.266 -3.626 6.844 1.00 31.25 O ATOM 359 OE2 GLU A 25 -4.479 -5.027 8.319 1.00 44.14 O ATOM 0 H GLU A 25 -3.173 -6.075 2.648 1.00 45.33 H new ATOM 0 HA GLU A 25 -5.454 -6.250 4.316 1.00 72.33 H new ATOM 0 HB2 GLU A 25 -2.852 -4.928 4.148 1.00 71.52 H new ATOM 0 HB3 GLU A 25 -4.061 -3.764 4.653 1.00 71.52 H new ATOM 0 HG2 GLU A 25 -4.070 -6.416 6.047 1.00 73.51 H new ATOM 0 HG3 GLU A 25 -2.708 -5.361 6.370 1.00 73.51 H new ATOM 364 N PHE A 26 -5.594 -3.954 1.977 1.00 43.32 N ATOM 365 CA PHE A 26 -6.341 -2.832 1.417 1.00 32.53 C ATOM 366 C PHE A 26 -7.702 -3.283 0.883 1.00 30.53 C ATOM 367 O PHE A 26 -8.551 -2.461 0.516 1.00 73.21 O ATOM 368 CB PHE A 26 -5.520 -2.156 0.317 1.00 51.32 C ATOM 369 CG PHE A 26 -6.111 -0.859 -0.221 1.00 32.52 C ATOM 370 CD1 PHE A 26 -5.813 0.363 0.408 1.00 14.31 C ATOM 371 CD2 PHE A 26 -6.882 -0.861 -1.402 1.00 25.11 C ATOM 372 CE1 PHE A 26 -6.268 1.574 -0.142 1.00 21.33 C ATOM 373 CE2 PHE A 26 -7.360 0.347 -1.937 1.00 54.20 C ATOM 374 CZ PHE A 26 -7.042 1.567 -1.316 1.00 23.33 C ATOM 0 H PHE A 26 -4.823 -4.268 1.388 1.00 43.32 H new ATOM 0 HA PHE A 26 -6.526 -2.110 2.212 1.00 32.53 H new ATOM 0 HB2 PHE A 26 -4.522 -1.950 0.704 1.00 51.32 H new ATOM 0 HB3 PHE A 26 -5.403 -2.856 -0.511 1.00 51.32 H new ATOM 0 HD1 PHE A 26 -5.232 0.371 1.318 1.00 14.31 H new ATOM 0 HD2 PHE A 26 -7.106 -1.794 -1.897 1.00 25.11 H new ATOM 0 HE1 PHE A 26 -6.023 2.510 0.337 1.00 21.33 H new ATOM 0 HE2 PHE A 26 -7.973 0.338 -2.826 1.00 54.20 H new ATOM 0 HZ PHE A 26 -7.391 2.497 -1.740 1.00 23.33 H new ATOM 383 N HIS A 27 -7.930 -4.593 0.805 1.00 14.21 N ATOM 384 CA HIS A 27 -9.203 -5.117 0.376 1.00 75.10 C ATOM 385 C HIS A 27 -10.295 -4.853 1.422 1.00 0.04 C ATOM 386 O HIS A 27 -11.470 -4.788 1.057 1.00 62.12 O ATOM 387 CB HIS A 27 -9.033 -6.595 0.038 1.00 35.14 C ATOM 388 CG HIS A 27 -10.187 -7.092 -0.794 1.00 40.11 C ATOM 389 ND1 HIS A 27 -11.123 -8.020 -0.410 1.00 71.51 N ATOM 390 CD2 HIS A 27 -10.564 -6.610 -2.018 1.00 61.33 C ATOM 391 CE1 HIS A 27 -12.055 -8.094 -1.367 1.00 12.12 C ATOM 392 NE2 HIS A 27 -11.765 -7.238 -2.362 1.00 1.25 N ATOM 0 H HIS A 27 -7.238 -5.306 1.037 1.00 14.21 H new ATOM 0 HA HIS A 27 -9.539 -4.602 -0.524 1.00 75.10 H new ATOM 0 HB2 HIS A 27 -8.099 -6.743 -0.503 1.00 35.14 H new ATOM 0 HB3 HIS A 27 -8.965 -7.177 0.957 1.00 35.14 H new ATOM 0 HD2 HIS A 27 -10.032 -5.879 -2.609 1.00 61.33 H new ATOM 0 HE1 HIS A 27 -12.915 -8.747 -1.344 1.00 12.12 H new ATOM 0 HE2 HIS A 27 -12.315 -7.077 -3.206 1.00 1.25 H new ATOM 399 N CYS A 28 -9.933 -4.661 2.696 1.00 5.04 N ATOM 400 CA CYS A 28 -10.855 -4.297 3.766 1.00 25.22 C ATOM 401 C CYS A 28 -10.558 -2.893 4.264 1.00 25.44 C ATOM 402 O CYS A 28 -11.340 -1.980 3.983 1.00 51.10 O ATOM 403 CB CYS A 28 -10.804 -5.323 4.896 1.00 31.44 C ATOM 404 SG CYS A 28 -11.861 -6.702 4.413 1.00 14.51 S ATOM 0 H CYS A 28 -8.968 -4.758 3.013 1.00 5.04 H new ATOM 0 HA CYS A 28 -11.871 -4.300 3.372 1.00 25.22 H new ATOM 0 HB2 CYS A 28 -9.781 -5.662 5.062 1.00 31.44 H new ATOM 0 HB3 CYS A 28 -11.150 -4.883 5.831 1.00 31.44 H new ATOM 0 HG CYS A 28 -11.848 -7.606 5.347 1.00 14.51 H new ATOM 409 N LYS A 29 -9.452 -2.691 4.981 1.00 70.50 N ATOM 410 CA LYS A 29 -9.116 -1.368 5.493 1.00 25.45 C ATOM 411 C LYS A 29 -8.614 -0.497 4.339 1.00 21.14 C ATOM 412 O LYS A 29 -8.323 -0.998 3.255 1.00 23.25 O ATOM 413 CB LYS A 29 -8.116 -1.517 6.653 1.00 23.23 C ATOM 414 CG LYS A 29 -8.765 -2.212 7.871 1.00 31.13 C ATOM 415 CD LYS A 29 -8.476 -3.718 8.031 1.00 30.42 C ATOM 416 CE LYS A 29 -9.211 -4.245 9.273 1.00 54.42 C ATOM 417 NZ LYS A 29 -8.693 -5.542 9.765 1.00 74.25 N ATOM 0 H LYS A 29 -8.781 -3.422 5.217 1.00 70.50 H new ATOM 0 HA LYS A 29 -9.989 -0.860 5.903 1.00 25.45 H new ATOM 0 HB2 LYS A 29 -7.253 -2.094 6.320 1.00 23.23 H new ATOM 0 HB3 LYS A 29 -7.748 -0.534 6.947 1.00 23.23 H new ATOM 0 HG2 LYS A 29 -8.431 -1.702 8.774 1.00 31.13 H new ATOM 0 HG3 LYS A 29 -9.845 -2.075 7.808 1.00 31.13 H new ATOM 0 HD2 LYS A 29 -8.803 -4.259 7.143 1.00 30.42 H new ATOM 0 HD3 LYS A 29 -7.404 -3.886 8.130 1.00 30.42 H new ATOM 0 HE2 LYS A 29 -9.133 -3.506 10.071 1.00 54.42 H new ATOM 0 HE3 LYS A 29 -10.270 -4.352 9.039 1.00 54.42 H new ATOM 0 HZ1 LYS A 29 -9.234 -5.837 10.603 1.00 74.25 H new ATOM 0 HZ2 LYS A 29 -8.791 -6.260 9.019 1.00 74.25 H new ATOM 0 HZ3 LYS A 29 -7.690 -5.441 10.019 1.00 74.25 H new ATOM 427 N LYS A 30 -8.543 0.820 4.544 1.00 42.34 N ATOM 428 CA LYS A 30 -8.034 1.760 3.539 1.00 41.10 C ATOM 429 C LYS A 30 -6.809 2.509 4.032 1.00 41.00 C ATOM 430 O LYS A 30 -6.011 2.946 3.207 1.00 34.23 O ATOM 431 CB LYS A 30 -9.126 2.766 3.151 1.00 14.05 C ATOM 432 CG LYS A 30 -10.272 2.174 2.327 1.00 30.22 C ATOM 433 CD LYS A 30 -9.838 1.716 0.929 1.00 71.30 C ATOM 434 CE LYS A 30 -11.020 1.653 -0.044 1.00 71.50 C ATOM 435 NZ LYS A 30 -12.113 0.761 0.392 1.00 51.54 N ATOM 0 H LYS A 30 -8.837 1.267 5.412 1.00 42.34 H new ATOM 0 HA LYS A 30 -7.744 1.174 2.667 1.00 41.10 H new ATOM 0 HB2 LYS A 30 -9.538 3.204 4.060 1.00 14.05 H new ATOM 0 HB3 LYS A 30 -8.670 3.578 2.584 1.00 14.05 H new ATOM 0 HG2 LYS A 30 -10.697 1.326 2.864 1.00 30.22 H new ATOM 0 HG3 LYS A 30 -11.063 2.918 2.229 1.00 30.22 H new ATOM 0 HD2 LYS A 30 -9.084 2.401 0.540 1.00 71.30 H new ATOM 0 HD3 LYS A 30 -9.371 0.733 0.997 1.00 71.30 H new ATOM 0 HE2 LYS A 30 -11.418 2.658 -0.180 1.00 71.50 H new ATOM 0 HE3 LYS A 30 -10.659 1.319 -1.017 1.00 71.50 H new ATOM 0 HZ1 LYS A 30 -12.866 0.759 -0.325 1.00 51.54 H new ATOM 0 HZ2 LYS A 30 -11.746 -0.205 0.512 1.00 51.54 H new ATOM 0 HZ3 LYS A 30 -12.498 1.100 1.297 1.00 51.54 H new ATOM 445 N TYR A 31 -6.671 2.709 5.340 1.00 64.41 N ATOM 446 CA TYR A 31 -5.547 3.411 5.944 1.00 23.42 C ATOM 447 C TYR A 31 -5.352 2.817 7.328 1.00 65.23 C ATOM 448 O TYR A 31 -6.330 2.678 8.068 1.00 13.14 O ATOM 449 CB TYR A 31 -5.792 4.932 5.995 1.00 1.30 C ATOM 450 CG TYR A 31 -7.153 5.437 6.465 1.00 50.43 C ATOM 451 CD1 TYR A 31 -8.220 5.498 5.552 1.00 72.54 C ATOM 452 CD2 TYR A 31 -7.340 5.925 7.775 1.00 61.32 C ATOM 453 CE1 TYR A 31 -9.452 6.065 5.915 1.00 53.45 C ATOM 454 CE2 TYR A 31 -8.571 6.496 8.154 1.00 33.11 C ATOM 455 CZ TYR A 31 -9.631 6.579 7.219 1.00 12.32 C ATOM 456 OH TYR A 31 -10.808 7.194 7.533 1.00 24.12 O ATOM 0 H TYR A 31 -7.354 2.380 6.023 1.00 64.41 H new ATOM 0 HA TYR A 31 -4.644 3.283 5.348 1.00 23.42 H new ATOM 0 HB2 TYR A 31 -5.034 5.368 6.646 1.00 1.30 H new ATOM 0 HB3 TYR A 31 -5.619 5.329 4.995 1.00 1.30 H new ATOM 0 HD1 TYR A 31 -8.090 5.102 4.555 1.00 72.54 H new ATOM 0 HD2 TYR A 31 -6.535 5.861 8.492 1.00 61.32 H new ATOM 0 HE1 TYR A 31 -10.260 6.108 5.200 1.00 53.45 H new ATOM 0 HE2 TYR A 31 -8.706 6.870 9.158 1.00 33.11 H new ATOM 0 HH TYR A 31 -10.782 7.494 8.466 1.00 24.12 H new ATOM 465 N LEU A 32 -4.127 2.392 7.649 1.00 74.44 N ATOM 466 CA LEU A 32 -3.829 1.801 8.933 1.00 73.15 C ATOM 467 C LEU A 32 -3.851 2.837 10.044 1.00 70.52 C ATOM 468 O LEU A 32 -3.374 3.963 9.877 1.00 1.40 O ATOM 469 CB LEU A 32 -2.466 1.109 8.903 1.00 53.01 C ATOM 470 CG LEU A 32 -2.352 -0.111 7.979 1.00 2.11 C ATOM 471 CD1 LEU A 32 -3.620 -0.957 7.856 1.00 31.52 C ATOM 472 CD2 LEU A 32 -1.837 0.261 6.594 1.00 3.24 C ATOM 0 H LEU A 32 -3.325 2.453 7.021 1.00 74.44 H new ATOM 0 HA LEU A 32 -4.604 1.063 9.138 1.00 73.15 H new ATOM 0 HB2 LEU A 32 -1.716 1.840 8.601 1.00 53.01 H new ATOM 0 HB3 LEU A 32 -2.217 0.797 9.917 1.00 53.01 H new ATOM 0 HG LEU A 32 -1.618 -0.741 8.481 1.00 2.11 H new ATOM 0 HD11 LEU A 32 -3.435 -1.793 7.182 1.00 31.52 H new ATOM 0 HD12 LEU A 32 -3.900 -1.338 8.838 1.00 31.52 H new ATOM 0 HD13 LEU A 32 -4.430 -0.344 7.460 1.00 31.52 H new ATOM 0 HD21 LEU A 32 -1.773 -0.635 5.977 1.00 3.24 H new ATOM 0 HD22 LEU A 32 -2.520 0.973 6.131 1.00 3.24 H new ATOM 0 HD23 LEU A 32 -0.848 0.712 6.682 1.00 3.24 H new ATOM 483 N SER A 33 -4.353 2.397 11.192 1.00 25.22 N ATOM 484 CA SER A 33 -4.100 3.018 12.473 1.00 45.32 C ATOM 485 C SER A 33 -2.617 2.909 12.824 1.00 53.34 C ATOM 486 O SER A 33 -1.857 2.170 12.202 1.00 1.21 O ATOM 487 CB SER A 33 -4.982 2.335 13.516 1.00 33.51 C ATOM 488 OG SER A 33 -5.226 3.221 14.588 1.00 1.42 O ATOM 0 H SER A 33 -4.960 1.580 11.252 1.00 25.22 H new ATOM 0 HA SER A 33 -4.344 4.080 12.443 1.00 45.32 H new ATOM 0 HB2 SER A 33 -5.925 2.028 13.064 1.00 33.51 H new ATOM 0 HB3 SER A 33 -4.495 1.431 13.882 1.00 33.51 H new ATOM 0 HG SER A 33 -5.794 2.780 15.254 1.00 1.42 H new ATOM 493 N LEU A 34 -2.230 3.639 13.863 1.00 2.31 N ATOM 494 CA LEU A 34 -0.891 3.655 14.441 1.00 45.01 C ATOM 495 C LEU A 34 -0.334 2.261 14.707 1.00 14.43 C ATOM 496 O LEU A 34 0.722 1.910 14.180 1.00 43.13 O ATOM 497 CB LEU A 34 -0.668 4.634 15.608 1.00 30.21 C ATOM 498 CG LEU A 34 -1.928 5.234 16.214 1.00 42.13 C ATOM 499 CD1 LEU A 34 -2.707 4.109 16.868 1.00 11.30 C ATOM 500 CD2 LEU A 34 -1.593 6.338 17.207 1.00 21.14 C ATOM 0 H LEU A 34 -2.871 4.266 14.349 1.00 2.31 H new ATOM 0 HA LEU A 34 -0.285 4.085 13.644 1.00 45.01 H new ATOM 0 HB2 LEU A 34 -0.120 4.115 16.394 1.00 30.21 H new ATOM 0 HB3 LEU A 34 -0.031 5.447 15.260 1.00 30.21 H new ATOM 0 HG LEU A 34 -2.534 5.700 15.437 1.00 42.13 H new ATOM 0 HD11 LEU A 34 -3.618 4.508 17.313 1.00 11.30 H new ATOM 0 HD12 LEU A 34 -2.966 3.362 16.118 1.00 11.30 H new ATOM 0 HD13 LEU A 34 -2.097 3.647 17.644 1.00 11.30 H new ATOM 0 HD21 LEU A 34 -2.515 6.746 17.622 1.00 21.14 H new ATOM 0 HD22 LEU A 34 -0.982 5.930 18.012 1.00 21.14 H new ATOM 0 HD23 LEU A 34 -1.042 7.130 16.699 1.00 21.14 H new ATOM 511 N THR A 35 -1.069 1.472 15.486 1.00 4.34 N ATOM 512 CA THR A 35 -0.626 0.147 15.883 1.00 3.10 C ATOM 513 C THR A 35 -0.557 -0.748 14.644 1.00 74.35 C ATOM 514 O THR A 35 0.472 -1.356 14.383 1.00 12.11 O ATOM 515 CB THR A 35 -1.500 -0.385 17.034 1.00 42.24 C ATOM 516 OG1 THR A 35 -0.911 -1.550 17.563 1.00 14.30 O ATOM 517 CG2 THR A 35 -2.973 -0.630 16.699 1.00 70.51 C ATOM 0 H THR A 35 -1.983 1.735 15.856 1.00 4.34 H new ATOM 0 HA THR A 35 0.384 0.169 16.293 1.00 3.10 H new ATOM 0 HB THR A 35 -1.529 0.417 17.772 1.00 42.24 H new ATOM 0 HG1 THR A 35 -1.463 -1.891 18.297 1.00 14.30 H new ATOM 0 HG21 THR A 35 -3.490 -1.003 17.583 1.00 70.51 H new ATOM 0 HG22 THR A 35 -3.433 0.304 16.377 1.00 70.51 H new ATOM 0 HG23 THR A 35 -3.047 -1.366 15.898 1.00 70.51 H new ATOM 525 N GLU A 36 -1.617 -0.760 13.836 1.00 24.12 N ATOM 526 CA GLU A 36 -1.757 -1.547 12.613 1.00 13.34 C ATOM 527 C GLU A 36 -0.571 -1.310 11.671 1.00 30.24 C ATOM 528 O GLU A 36 0.033 -2.242 11.142 1.00 61.41 O ATOM 529 CB GLU A 36 -3.087 -1.132 11.963 1.00 53.13 C ATOM 530 CG GLU A 36 -4.318 -1.510 12.789 1.00 22.42 C ATOM 531 CD GLU A 36 -4.547 -3.022 12.852 1.00 45.13 C ATOM 532 OE1 GLU A 36 -3.916 -3.684 13.713 1.00 33.41 O ATOM 533 OE2 GLU A 36 -5.419 -3.487 12.089 1.00 32.31 O ATOM 0 H GLU A 36 -2.442 -0.192 14.027 1.00 24.12 H new ATOM 0 HA GLU A 36 -1.762 -2.614 12.835 1.00 13.34 H new ATOM 0 HB2 GLU A 36 -3.083 -0.054 11.805 1.00 53.13 H new ATOM 0 HB3 GLU A 36 -3.162 -1.598 10.980 1.00 53.13 H new ATOM 0 HG2 GLU A 36 -4.204 -1.122 13.801 1.00 22.42 H new ATOM 0 HG3 GLU A 36 -5.199 -1.031 12.361 1.00 22.42 H new ATOM 538 N ARG A 37 -0.202 -0.043 11.488 1.00 3.14 N ATOM 539 CA ARG A 37 0.931 0.363 10.677 1.00 11.44 C ATOM 540 C ARG A 37 2.242 -0.143 11.277 1.00 64.22 C ATOM 541 O ARG A 37 3.111 -0.549 10.508 1.00 64.14 O ATOM 542 CB ARG A 37 0.893 1.887 10.569 1.00 41.21 C ATOM 543 CG ARG A 37 2.032 2.458 9.723 1.00 54.02 C ATOM 544 CD ARG A 37 1.847 3.956 9.472 1.00 5.13 C ATOM 545 NE ARG A 37 1.574 4.705 10.705 1.00 33.23 N ATOM 546 CZ ARG A 37 0.552 5.528 10.946 1.00 2.21 C ATOM 547 NH1 ARG A 37 -0.422 5.730 10.062 1.00 22.44 N ATOM 548 NH2 ARG A 37 0.490 6.172 12.097 1.00 65.24 N ATOM 0 H ARG A 37 -0.697 0.742 11.911 1.00 3.14 H new ATOM 0 HA ARG A 37 0.872 -0.074 9.680 1.00 11.44 H new ATOM 0 HB2 ARG A 37 -0.060 2.191 10.136 1.00 41.21 H new ATOM 0 HB3 ARG A 37 0.941 2.317 11.569 1.00 41.21 H new ATOM 0 HG2 ARG A 37 2.983 2.287 10.228 1.00 54.02 H new ATOM 0 HG3 ARG A 37 2.078 1.931 8.770 1.00 54.02 H new ATOM 0 HD2 ARG A 37 2.745 4.355 9.000 1.00 5.13 H new ATOM 0 HD3 ARG A 37 1.025 4.105 8.771 1.00 5.13 H new ATOM 0 HE ARG A 37 2.243 4.582 11.465 1.00 33.23 H new ATOM 0 HH11 ARG A 37 -0.403 5.247 9.164 1.00 22.44 H new ATOM 0 HH12 ARG A 37 -1.187 6.367 10.283 1.00 22.44 H new ATOM 0 HH21 ARG A 37 1.221 6.039 12.796 1.00 65.24 H new ATOM 0 HH22 ARG A 37 -0.289 6.803 12.287 1.00 65.24 H new ATOM 559 N SER A 38 2.390 -0.125 12.603 1.00 42.35 N ATOM 560 CA SER A 38 3.520 -0.733 13.298 1.00 11.02 C ATOM 561 C SER A 38 3.568 -2.230 12.955 1.00 22.42 C ATOM 562 O SER A 38 4.638 -2.732 12.610 1.00 24.40 O ATOM 563 CB SER A 38 3.400 -0.484 14.818 1.00 23.12 C ATOM 564 OG SER A 38 4.663 -0.395 15.456 1.00 53.11 O ATOM 0 H SER A 38 1.719 0.318 13.230 1.00 42.35 H new ATOM 0 HA SER A 38 4.457 -0.280 12.973 1.00 11.02 H new ATOM 0 HB2 SER A 38 2.845 0.438 14.989 1.00 23.12 H new ATOM 0 HB3 SER A 38 2.824 -1.291 15.271 1.00 23.12 H new ATOM 0 HG SER A 38 5.317 -0.935 14.965 1.00 53.11 H new ATOM 569 N GLN A 39 2.424 -2.931 12.982 1.00 72.15 N ATOM 570 CA GLN A 39 2.353 -4.367 12.728 1.00 73.13 C ATOM 571 C GLN A 39 2.865 -4.664 11.322 1.00 65.12 C ATOM 572 O GLN A 39 3.834 -5.406 11.173 1.00 74.23 O ATOM 573 CB GLN A 39 0.941 -4.948 12.954 1.00 41.03 C ATOM 574 CG GLN A 39 0.308 -4.555 14.301 1.00 2.32 C ATOM 575 CD GLN A 39 -0.563 -5.663 14.878 1.00 50.11 C ATOM 576 OE1 GLN A 39 -0.046 -6.564 15.533 1.00 71.33 O ATOM 577 NE2 GLN A 39 -1.874 -5.630 14.688 1.00 74.53 N ATOM 0 H GLN A 39 1.518 -2.508 13.183 1.00 72.15 H new ATOM 0 HA GLN A 39 2.994 -4.866 13.455 1.00 73.13 H new ATOM 0 HB2 GLN A 39 0.289 -4.614 12.147 1.00 41.03 H new ATOM 0 HB3 GLN A 39 0.993 -6.035 12.893 1.00 41.03 H new ATOM 0 HG2 GLN A 39 1.097 -4.309 15.012 1.00 2.32 H new ATOM 0 HG3 GLN A 39 -0.293 -3.656 14.168 1.00 2.32 H new ATOM 0 HE21 GLN A 39 -2.291 -4.876 14.142 1.00 74.53 H new ATOM 0 HE22 GLN A 39 -2.466 -6.358 15.088 1.00 74.53 H new ATOM 584 N ILE A 40 2.264 -4.049 10.299 1.00 34.42 N ATOM 585 CA ILE A 40 2.660 -4.244 8.904 1.00 33.11 C ATOM 586 C ILE A 40 4.137 -3.881 8.718 1.00 1.04 C ATOM 587 O ILE A 40 4.849 -4.586 8.001 1.00 50.32 O ATOM 588 CB ILE A 40 1.730 -3.435 7.970 1.00 71.22 C ATOM 589 CG1 ILE A 40 0.287 -3.982 8.070 1.00 65.44 C ATOM 590 CG2 ILE A 40 2.224 -3.475 6.508 1.00 11.21 C ATOM 591 CD1 ILE A 40 -0.697 -3.304 7.114 1.00 13.25 C ATOM 0 H ILE A 40 1.486 -3.400 10.417 1.00 34.42 H new ATOM 0 HA ILE A 40 2.552 -5.295 8.636 1.00 33.11 H new ATOM 0 HB ILE A 40 1.744 -2.394 8.291 1.00 71.22 H new ATOM 0 HG12 ILE A 40 0.299 -5.053 7.865 1.00 65.44 H new ATOM 0 HG13 ILE A 40 -0.069 -3.857 9.093 1.00 65.44 H new ATOM 0 HG21 ILE A 40 1.547 -2.896 5.879 1.00 11.21 H new ATOM 0 HG22 ILE A 40 3.226 -3.049 6.451 1.00 11.21 H new ATOM 0 HG23 ILE A 40 2.248 -4.508 6.160 1.00 11.21 H new ATOM 0 HD11 ILE A 40 -1.688 -3.740 7.242 1.00 13.25 H new ATOM 0 HD12 ILE A 40 -0.740 -2.237 7.332 1.00 13.25 H new ATOM 0 HD13 ILE A 40 -0.366 -3.451 6.086 1.00 13.25 H new ATOM 602 N ALA A 41 4.591 -2.775 9.320 1.00 14.12 N ATOM 603 CA ALA A 41 5.967 -2.335 9.201 1.00 44.32 C ATOM 604 C ALA A 41 6.901 -3.440 9.689 1.00 30.12 C ATOM 605 O ALA A 41 7.752 -3.902 8.933 1.00 31.32 O ATOM 606 CB ALA A 41 6.197 -1.017 9.951 1.00 44.00 C ATOM 0 H ALA A 41 4.009 -2.169 9.899 1.00 14.12 H new ATOM 0 HA ALA A 41 6.188 -2.137 8.152 1.00 44.32 H new ATOM 0 HB1 ALA A 41 7.238 -0.714 9.843 1.00 44.00 H new ATOM 0 HB2 ALA A 41 5.549 -0.245 9.537 1.00 44.00 H new ATOM 0 HB3 ALA A 41 5.967 -1.155 11.008 1.00 44.00 H new ATOM 612 N HIS A 42 6.735 -3.867 10.940 1.00 3.31 N ATOM 613 CA HIS A 42 7.620 -4.836 11.568 1.00 31.11 C ATOM 614 C HIS A 42 7.539 -6.173 10.832 1.00 70.52 C ATOM 615 O HIS A 42 8.577 -6.801 10.609 1.00 25.32 O ATOM 616 CB HIS A 42 7.247 -5.017 13.044 1.00 64.43 C ATOM 617 CG HIS A 42 7.477 -3.821 13.944 1.00 25.21 C ATOM 618 ND1 HIS A 42 7.709 -3.892 15.296 1.00 52.43 N ATOM 619 CD2 HIS A 42 7.445 -2.493 13.609 1.00 61.13 C ATOM 620 CE1 HIS A 42 7.794 -2.635 15.765 1.00 4.04 C ATOM 621 NE2 HIS A 42 7.648 -1.745 14.770 1.00 63.32 N ATOM 0 H HIS A 42 5.979 -3.547 11.545 1.00 3.31 H new ATOM 0 HA HIS A 42 8.644 -4.466 11.512 1.00 31.11 H new ATOM 0 HB2 HIS A 42 6.193 -5.290 13.100 1.00 64.43 H new ATOM 0 HB3 HIS A 42 7.816 -5.858 13.440 1.00 64.43 H new ATOM 0 HD2 HIS A 42 7.290 -2.094 12.618 1.00 61.13 H new ATOM 0 HE1 HIS A 42 7.957 -2.376 16.801 1.00 4.04 H new ATOM 0 HE2 HIS A 42 7.679 -0.728 14.847 1.00 63.32 H new ATOM 628 N ALA A 43 6.328 -6.581 10.431 1.00 43.32 N ATOM 629 CA ALA A 43 6.069 -7.835 9.746 1.00 70.52 C ATOM 630 C ALA A 43 6.911 -7.966 8.480 1.00 54.02 C ATOM 631 O ALA A 43 7.417 -9.051 8.199 1.00 31.22 O ATOM 632 CB ALA A 43 4.581 -7.965 9.401 1.00 64.42 C ATOM 0 H ALA A 43 5.485 -6.027 10.582 1.00 43.32 H new ATOM 0 HA ALA A 43 6.349 -8.641 10.424 1.00 70.52 H new ATOM 0 HB1 ALA A 43 4.408 -8.911 8.888 1.00 64.42 H new ATOM 0 HB2 ALA A 43 3.991 -7.935 10.317 1.00 64.42 H new ATOM 0 HB3 ALA A 43 4.285 -7.141 8.752 1.00 64.42 H new ATOM 638 N LEU A 44 7.060 -6.865 7.740 1.00 23.53 N ATOM 639 CA LEU A 44 7.679 -6.820 6.420 1.00 45.40 C ATOM 640 C LEU A 44 8.995 -6.037 6.442 1.00 14.11 C ATOM 641 O LEU A 44 9.436 -5.562 5.397 1.00 41.34 O ATOM 642 CB LEU A 44 6.684 -6.209 5.421 1.00 71.41 C ATOM 643 CG LEU A 44 5.417 -7.046 5.166 1.00 51.03 C ATOM 644 CD1 LEU A 44 4.461 -6.218 4.306 1.00 11.41 C ATOM 645 CD2 LEU A 44 5.715 -8.374 4.456 1.00 31.23 C ATOM 0 H LEU A 44 6.741 -5.950 8.058 1.00 23.53 H new ATOM 0 HA LEU A 44 7.925 -7.835 6.109 1.00 45.40 H new ATOM 0 HB2 LEU A 44 6.384 -5.226 5.785 1.00 71.41 H new ATOM 0 HB3 LEU A 44 7.196 -6.054 4.471 1.00 71.41 H new ATOM 0 HG LEU A 44 4.976 -7.293 6.132 1.00 51.03 H new ATOM 0 HD11 LEU A 44 3.555 -6.793 4.113 1.00 11.41 H new ATOM 0 HD12 LEU A 44 4.202 -5.299 4.831 1.00 11.41 H new ATOM 0 HD13 LEU A 44 4.943 -5.972 3.360 1.00 11.41 H new ATOM 0 HD21 LEU A 44 4.785 -8.921 4.303 1.00 31.23 H new ATOM 0 HD22 LEU A 44 6.182 -8.174 3.491 1.00 31.23 H new ATOM 0 HD23 LEU A 44 6.390 -8.971 5.069 1.00 31.23 H new ATOM 656 N LYS A 45 9.623 -5.850 7.611 1.00 74.43 N ATOM 657 CA LYS A 45 10.881 -5.104 7.796 1.00 44.14 C ATOM 658 C LYS A 45 10.814 -3.626 7.370 1.00 61.50 C ATOM 659 O LYS A 45 11.822 -2.906 7.386 1.00 13.01 O ATOM 660 CB LYS A 45 12.010 -5.848 7.050 1.00 73.20 C ATOM 661 CG LYS A 45 13.407 -5.547 7.595 1.00 12.05 C ATOM 662 CD LYS A 45 13.641 -6.279 8.923 1.00 1.24 C ATOM 663 CE LYS A 45 15.096 -6.128 9.354 1.00 71.31 C ATOM 664 NZ LYS A 45 15.379 -6.901 10.575 1.00 12.45 N ATOM 0 H LYS A 45 9.258 -6.226 8.486 1.00 74.43 H new ATOM 0 HA LYS A 45 11.082 -5.070 8.867 1.00 44.14 H new ATOM 0 HB2 LYS A 45 11.829 -6.921 7.111 1.00 73.20 H new ATOM 0 HB3 LYS A 45 11.975 -5.579 5.994 1.00 73.20 H new ATOM 0 HG2 LYS A 45 14.160 -5.852 6.868 1.00 12.05 H new ATOM 0 HG3 LYS A 45 13.522 -4.473 7.741 1.00 12.05 H new ATOM 0 HD2 LYS A 45 12.982 -5.875 9.691 1.00 1.24 H new ATOM 0 HD3 LYS A 45 13.393 -7.335 8.814 1.00 1.24 H new ATOM 0 HE2 LYS A 45 15.752 -6.463 8.550 1.00 71.31 H new ATOM 0 HE3 LYS A 45 15.318 -5.075 9.529 1.00 71.31 H new ATOM 0 HZ1 LYS A 45 16.377 -6.777 10.841 1.00 12.45 H new ATOM 0 HZ2 LYS A 45 14.770 -6.564 11.348 1.00 12.45 H new ATOM 0 HZ3 LYS A 45 15.191 -7.909 10.399 1.00 12.45 H new ATOM 674 N LEU A 46 9.639 -3.152 6.981 1.00 12.11 N ATOM 675 CA LEU A 46 9.420 -1.792 6.554 1.00 11.22 C ATOM 676 C LEU A 46 9.435 -0.894 7.792 1.00 32.52 C ATOM 677 O LEU A 46 9.630 -1.319 8.933 1.00 45.23 O ATOM 678 CB LEU A 46 8.085 -1.696 5.780 1.00 41.41 C ATOM 679 CG LEU A 46 8.077 -2.425 4.425 1.00 74.33 C ATOM 680 CD1 LEU A 46 6.631 -2.607 3.952 1.00 21.15 C ATOM 681 CD2 LEU A 46 8.847 -1.674 3.334 1.00 53.03 C ATOM 0 H LEU A 46 8.795 -3.724 6.956 1.00 12.11 H new ATOM 0 HA LEU A 46 10.207 -1.463 5.876 1.00 11.22 H new ATOM 0 HB2 LEU A 46 7.289 -2.105 6.402 1.00 41.41 H new ATOM 0 HB3 LEU A 46 7.851 -0.644 5.613 1.00 41.41 H new ATOM 0 HG LEU A 46 8.571 -3.383 4.584 1.00 74.33 H new ATOM 0 HD11 LEU A 46 6.624 -3.123 2.992 1.00 21.15 H new ATOM 0 HD12 LEU A 46 6.080 -3.196 4.685 1.00 21.15 H new ATOM 0 HD13 LEU A 46 6.159 -1.631 3.842 1.00 21.15 H new ATOM 0 HD21 LEU A 46 8.804 -2.240 2.403 1.00 53.03 H new ATOM 0 HD22 LEU A 46 8.399 -0.692 3.183 1.00 53.03 H new ATOM 0 HD23 LEU A 46 9.887 -1.555 3.639 1.00 53.03 H new ATOM 692 N SER A 47 9.175 0.375 7.546 1.00 72.13 N ATOM 693 CA SER A 47 8.973 1.378 8.576 1.00 74.53 C ATOM 694 C SER A 47 7.696 2.137 8.271 1.00 24.34 C ATOM 695 O SER A 47 7.214 2.108 7.135 1.00 12.13 O ATOM 696 CB SER A 47 10.189 2.299 8.668 1.00 32.53 C ATOM 697 OG SER A 47 11.232 1.643 9.351 1.00 71.42 O ATOM 0 H SER A 47 9.096 0.748 6.600 1.00 72.13 H new ATOM 0 HA SER A 47 8.866 0.905 9.552 1.00 74.53 H new ATOM 0 HB2 SER A 47 10.518 2.583 7.669 1.00 32.53 H new ATOM 0 HB3 SER A 47 9.922 3.218 9.189 1.00 32.53 H new ATOM 0 HG SER A 47 12.010 2.236 9.406 1.00 71.42 H new ATOM 702 N GLU A 48 7.171 2.831 9.283 1.00 45.13 N ATOM 703 CA GLU A 48 5.871 3.493 9.271 1.00 42.31 C ATOM 704 C GLU A 48 5.668 4.309 8.002 1.00 31.54 C ATOM 705 O GLU A 48 4.584 4.307 7.432 1.00 10.43 O ATOM 706 CB GLU A 48 5.766 4.454 10.462 1.00 22.33 C ATOM 707 CG GLU A 48 5.742 3.781 11.840 1.00 42.45 C ATOM 708 CD GLU A 48 5.813 4.825 12.964 1.00 61.35 C ATOM 709 OE1 GLU A 48 5.449 5.999 12.748 1.00 73.22 O ATOM 710 OE2 GLU A 48 6.298 4.483 14.071 1.00 54.13 O ATOM 0 H GLU A 48 7.663 2.950 10.169 1.00 45.13 H new ATOM 0 HA GLU A 48 5.112 2.713 9.325 1.00 42.31 H new ATOM 0 HB2 GLU A 48 6.608 5.145 10.427 1.00 22.33 H new ATOM 0 HB3 GLU A 48 4.860 5.050 10.350 1.00 22.33 H new ATOM 0 HG2 GLU A 48 4.832 3.190 11.944 1.00 42.45 H new ATOM 0 HG3 GLU A 48 6.581 3.091 11.926 1.00 42.45 H new ATOM 715 N VAL A 49 6.716 4.987 7.548 1.00 74.52 N ATOM 716 CA VAL A 49 6.711 5.915 6.442 1.00 52.14 C ATOM 717 C VAL A 49 6.415 5.136 5.175 1.00 30.52 C ATOM 718 O VAL A 49 5.507 5.493 4.438 1.00 12.14 O ATOM 719 CB VAL A 49 8.080 6.622 6.416 1.00 41.43 C ATOM 720 CG1 VAL A 49 8.353 7.351 5.102 1.00 53.12 C ATOM 721 CG2 VAL A 49 8.154 7.635 7.563 1.00 50.32 C ATOM 0 H VAL A 49 7.639 4.893 7.971 1.00 74.52 H new ATOM 0 HA VAL A 49 5.944 6.683 6.537 1.00 52.14 H new ATOM 0 HB VAL A 49 8.836 5.845 6.524 1.00 41.43 H new ATOM 0 HG11 VAL A 49 9.332 7.828 5.147 1.00 53.12 H new ATOM 0 HG12 VAL A 49 8.335 6.637 4.279 1.00 53.12 H new ATOM 0 HG13 VAL A 49 7.587 8.109 4.941 1.00 53.12 H new ATOM 0 HG21 VAL A 49 9.122 8.135 7.545 1.00 50.32 H new ATOM 0 HG22 VAL A 49 7.361 8.374 7.447 1.00 50.32 H new ATOM 0 HG23 VAL A 49 8.031 7.117 8.514 1.00 50.32 H new ATOM 731 N GLN A 50 7.147 4.053 4.933 1.00 31.15 N ATOM 732 CA GLN A 50 7.007 3.272 3.722 1.00 21.15 C ATOM 733 C GLN A 50 5.626 2.636 3.661 1.00 51.24 C ATOM 734 O GLN A 50 5.012 2.636 2.594 1.00 3.33 O ATOM 735 CB GLN A 50 8.101 2.200 3.701 1.00 33.11 C ATOM 736 CG GLN A 50 9.498 2.815 3.594 1.00 30.52 C ATOM 737 CD GLN A 50 9.681 3.476 2.226 1.00 2.05 C ATOM 738 OE1 GLN A 50 9.489 4.676 2.063 1.00 54.00 O ATOM 739 NE2 GLN A 50 9.971 2.720 1.179 1.00 44.22 N ATOM 0 H GLN A 50 7.854 3.697 5.576 1.00 31.15 H new ATOM 0 HA GLN A 50 7.115 3.917 2.850 1.00 21.15 H new ATOM 0 HB2 GLN A 50 8.037 1.598 4.608 1.00 33.11 H new ATOM 0 HB3 GLN A 50 7.935 1.527 2.860 1.00 33.11 H new ATOM 0 HG2 GLN A 50 9.640 3.552 4.384 1.00 30.52 H new ATOM 0 HG3 GLN A 50 10.255 2.044 3.738 1.00 30.52 H new ATOM 0 HE21 GLN A 50 10.133 1.720 1.301 1.00 44.22 H new ATOM 0 HE22 GLN A 50 10.033 3.137 0.250 1.00 44.22 H new ATOM 746 N VAL A 51 5.127 2.144 4.800 1.00 73.31 N ATOM 747 CA VAL A 51 3.772 1.608 4.869 1.00 61.34 C ATOM 748 C VAL A 51 2.797 2.739 4.518 1.00 63.10 C ATOM 749 O VAL A 51 1.934 2.606 3.650 1.00 31.34 O ATOM 750 CB VAL A 51 3.492 1.014 6.269 1.00 33.34 C ATOM 751 CG1 VAL A 51 2.063 0.445 6.335 1.00 1.11 C ATOM 752 CG2 VAL A 51 4.512 -0.052 6.706 1.00 43.31 C ATOM 0 H VAL A 51 5.641 2.108 5.680 1.00 73.31 H new ATOM 0 HA VAL A 51 3.645 0.793 4.157 1.00 61.34 H new ATOM 0 HB VAL A 51 3.595 1.840 6.973 1.00 33.34 H new ATOM 0 HG11 VAL A 51 1.882 0.031 7.327 1.00 1.11 H new ATOM 0 HG12 VAL A 51 1.345 1.241 6.137 1.00 1.11 H new ATOM 0 HG13 VAL A 51 1.949 -0.340 5.588 1.00 1.11 H new ATOM 0 HG21 VAL A 51 4.250 -0.422 7.697 1.00 43.31 H new ATOM 0 HG22 VAL A 51 4.501 -0.879 5.996 1.00 43.31 H new ATOM 0 HG23 VAL A 51 5.509 0.388 6.735 1.00 43.31 H new ATOM 762 N LYS A 52 2.918 3.867 5.216 1.00 53.41 N ATOM 763 CA LYS A 52 1.981 4.970 5.135 1.00 45.33 C ATOM 764 C LYS A 52 1.953 5.551 3.731 1.00 23.42 C ATOM 765 O LYS A 52 0.870 5.703 3.180 1.00 61.10 O ATOM 766 CB LYS A 52 2.306 5.980 6.248 1.00 62.14 C ATOM 767 CG LYS A 52 1.186 7.011 6.449 1.00 21.51 C ATOM 768 CD LYS A 52 1.334 8.279 5.630 1.00 54.01 C ATOM 769 CE LYS A 52 2.584 9.098 5.907 1.00 34.24 C ATOM 770 NZ LYS A 52 2.825 9.388 7.341 1.00 1.24 N ATOM 0 H LYS A 52 3.687 4.036 5.864 1.00 53.41 H new ATOM 0 HA LYS A 52 0.960 4.632 5.310 1.00 45.33 H new ATOM 0 HB2 LYS A 52 2.475 5.445 7.182 1.00 62.14 H new ATOM 0 HB3 LYS A 52 3.234 6.498 6.005 1.00 62.14 H new ATOM 0 HG2 LYS A 52 0.233 6.544 6.201 1.00 21.51 H new ATOM 0 HG3 LYS A 52 1.144 7.280 7.504 1.00 21.51 H new ATOM 0 HD2 LYS A 52 1.324 8.011 4.574 1.00 54.01 H new ATOM 0 HD3 LYS A 52 0.462 8.909 5.808 1.00 54.01 H new ATOM 0 HE2 LYS A 52 3.447 8.566 5.507 1.00 34.24 H new ATOM 0 HE3 LYS A 52 2.512 10.041 5.366 1.00 34.24 H new ATOM 0 HZ1 LYS A 52 3.686 9.963 7.439 1.00 1.24 H new ATOM 0 HZ2 LYS A 52 2.014 9.909 7.731 1.00 1.24 H new ATOM 0 HZ3 LYS A 52 2.945 8.495 7.860 1.00 1.24 H new ATOM 780 N ILE A 53 3.097 5.897 3.144 1.00 1.05 N ATOM 781 CA ILE A 53 3.177 6.493 1.815 1.00 1.24 C ATOM 782 C ILE A 53 2.557 5.536 0.797 1.00 53.24 C ATOM 783 O ILE A 53 1.783 5.983 -0.049 1.00 32.35 O ATOM 784 CB ILE A 53 4.646 6.854 1.467 1.00 51.13 C ATOM 785 CG1 ILE A 53 5.159 7.968 2.408 1.00 54.03 C ATOM 786 CG2 ILE A 53 4.775 7.306 -0.006 1.00 41.41 C ATOM 787 CD1 ILE A 53 6.618 8.376 2.177 1.00 23.25 C ATOM 0 H ILE A 53 4.007 5.769 3.586 1.00 1.05 H new ATOM 0 HA ILE A 53 2.612 7.425 1.791 1.00 1.24 H new ATOM 0 HB ILE A 53 5.254 5.960 1.604 1.00 51.13 H new ATOM 0 HG12 ILE A 53 4.526 8.847 2.288 1.00 54.03 H new ATOM 0 HG13 ILE A 53 5.048 7.634 3.440 1.00 54.03 H new ATOM 0 HG21 ILE A 53 5.815 7.552 -0.221 1.00 41.41 H new ATOM 0 HG22 ILE A 53 4.449 6.500 -0.664 1.00 41.41 H new ATOM 0 HG23 ILE A 53 4.152 8.185 -0.173 1.00 41.41 H new ATOM 0 HD11 ILE A 53 6.892 9.162 2.881 1.00 23.25 H new ATOM 0 HD12 ILE A 53 7.266 7.512 2.328 1.00 23.25 H new ATOM 0 HD13 ILE A 53 6.736 8.744 1.158 1.00 23.25 H new ATOM 798 N TRP A 54 2.863 4.237 0.862 1.00 63.20 N ATOM 799 CA TRP A 54 2.269 3.278 -0.060 1.00 72.10 C ATOM 800 C TRP A 54 0.737 3.310 0.028 1.00 10.05 C ATOM 801 O TRP A 54 0.065 3.514 -0.989 1.00 3.45 O ATOM 802 CB TRP A 54 2.819 1.874 0.189 1.00 43.12 C ATOM 803 CG TRP A 54 2.426 0.916 -0.884 1.00 22.43 C ATOM 804 CD1 TRP A 54 3.184 0.560 -1.944 1.00 61.41 C ATOM 805 CD2 TRP A 54 1.192 0.149 -0.989 1.00 14.33 C ATOM 806 NE1 TRP A 54 2.482 -0.345 -2.712 1.00 3.14 N ATOM 807 CE2 TRP A 54 1.255 -0.644 -2.167 1.00 41.13 C ATOM 808 CE3 TRP A 54 0.051 0.002 -0.174 1.00 50.00 C ATOM 809 CZ2 TRP A 54 0.236 -1.529 -2.529 1.00 34.52 C ATOM 810 CZ3 TRP A 54 -0.974 -0.892 -0.514 1.00 51.03 C ATOM 811 CH2 TRP A 54 -0.883 -1.654 -1.695 1.00 45.42 C ATOM 0 H TRP A 54 3.512 3.833 1.537 1.00 63.20 H new ATOM 0 HA TRP A 54 2.543 3.563 -1.076 1.00 72.10 H new ATOM 0 HB2 TRP A 54 3.906 1.918 0.254 1.00 43.12 H new ATOM 0 HB3 TRP A 54 2.457 1.509 1.150 1.00 43.12 H new ATOM 0 HD1 TRP A 54 4.178 0.925 -2.156 1.00 61.41 H new ATOM 0 HE1 TRP A 54 2.832 -0.746 -3.582 1.00 3.14 H new ATOM 0 HE3 TRP A 54 -0.035 0.589 0.729 1.00 50.00 H new ATOM 0 HZ2 TRP A 54 0.310 -2.108 -3.438 1.00 34.52 H new ATOM 0 HZ3 TRP A 54 -1.834 -0.997 0.130 1.00 51.03 H new ATOM 0 HH2 TRP A 54 -1.678 -2.336 -1.958 1.00 45.42 H new ATOM 821 N PHE A 55 0.179 3.159 1.235 1.00 64.14 N ATOM 822 CA PHE A 55 -1.269 3.163 1.436 1.00 54.12 C ATOM 823 C PHE A 55 -1.881 4.503 1.015 1.00 41.23 C ATOM 824 O PHE A 55 -2.926 4.508 0.369 1.00 43.13 O ATOM 825 CB PHE A 55 -1.615 2.808 2.891 1.00 61.33 C ATOM 826 CG PHE A 55 -1.793 1.316 3.114 1.00 25.34 C ATOM 827 CD1 PHE A 55 -0.681 0.471 3.305 1.00 71.23 C ATOM 828 CD2 PHE A 55 -3.086 0.758 3.089 1.00 41.30 C ATOM 829 CE1 PHE A 55 -0.859 -0.914 3.440 1.00 24.43 C ATOM 830 CE2 PHE A 55 -3.264 -0.630 3.229 1.00 3.25 C ATOM 831 CZ PHE A 55 -2.148 -1.468 3.391 1.00 50.10 C ATOM 0 H PHE A 55 0.717 3.032 2.092 1.00 64.14 H new ATOM 0 HA PHE A 55 -1.707 2.396 0.797 1.00 54.12 H new ATOM 0 HB2 PHE A 55 -0.825 3.176 3.546 1.00 61.33 H new ATOM 0 HB3 PHE A 55 -2.532 3.324 3.176 1.00 61.33 H new ATOM 0 HD1 PHE A 55 0.313 0.892 3.348 1.00 71.23 H new ATOM 0 HD2 PHE A 55 -3.945 1.400 2.962 1.00 41.30 H new ATOM 0 HE1 PHE A 55 -0.002 -1.556 3.582 1.00 24.43 H new ATOM 0 HE2 PHE A 55 -4.258 -1.052 3.212 1.00 3.25 H new ATOM 0 HZ PHE A 55 -2.281 -2.536 3.478 1.00 50.10 H new ATOM 840 N GLN A 56 -1.225 5.630 1.307 1.00 62.23 N ATOM 841 CA GLN A 56 -1.628 6.962 0.870 1.00 41.04 C ATOM 842 C GLN A 56 -1.738 7.034 -0.655 1.00 61.34 C ATOM 843 O GLN A 56 -2.706 7.597 -1.179 1.00 62.14 O ATOM 844 CB GLN A 56 -0.608 8.003 1.373 1.00 25.35 C ATOM 845 CG GLN A 56 -0.846 8.467 2.816 1.00 25.41 C ATOM 846 CD GLN A 56 -0.240 9.834 3.081 1.00 21.53 C ATOM 847 OE1 GLN A 56 -0.929 10.768 3.482 1.00 70.23 O ATOM 848 NE2 GLN A 56 1.063 9.969 2.912 1.00 10.23 N ATOM 0 H GLN A 56 -0.375 5.637 1.870 1.00 62.23 H new ATOM 0 HA GLN A 56 -2.610 7.179 1.290 1.00 41.04 H new ATOM 0 HB2 GLN A 56 0.394 7.579 1.300 1.00 25.35 H new ATOM 0 HB3 GLN A 56 -0.636 8.871 0.714 1.00 25.35 H new ATOM 0 HG2 GLN A 56 -1.917 8.501 3.014 1.00 25.41 H new ATOM 0 HG3 GLN A 56 -0.417 7.740 3.506 1.00 25.41 H new ATOM 0 HE21 GLN A 56 1.618 9.181 2.578 1.00 10.23 H new ATOM 0 HE22 GLN A 56 1.514 10.861 3.116 1.00 10.23 H new ATOM 855 N ASN A 57 -0.764 6.466 -1.371 1.00 32.34 N ATOM 856 CA ASN A 57 -0.711 6.488 -2.817 1.00 64.20 C ATOM 857 C ASN A 57 -1.851 5.665 -3.391 1.00 42.02 C ATOM 858 O ASN A 57 -2.566 6.150 -4.270 1.00 62.12 O ATOM 859 CB ASN A 57 0.646 5.946 -3.305 1.00 12.33 C ATOM 860 CG ASN A 57 1.657 7.044 -3.586 1.00 30.11 C ATOM 861 OD1 ASN A 57 1.308 8.071 -4.162 1.00 54.22 O ATOM 862 ND2 ASN A 57 2.904 6.858 -3.205 1.00 52.43 N ATOM 0 H ASN A 57 0.020 5.971 -0.945 1.00 32.34 H new ATOM 0 HA ASN A 57 -0.817 7.517 -3.162 1.00 64.20 H new ATOM 0 HB2 ASN A 57 1.052 5.269 -2.553 1.00 12.33 H new ATOM 0 HB3 ASN A 57 0.492 5.360 -4.211 1.00 12.33 H new ATOM 0 HD21 ASN A 57 3.605 7.576 -3.387 1.00 52.43 H new ATOM 0 HD22 ASN A 57 3.168 5.996 -2.728 1.00 52.43 H new ATOM 868 N ARG A 58 -2.017 4.435 -2.908 1.00 65.11 N ATOM 869 CA ARG A 58 -3.091 3.536 -3.316 1.00 65.24 C ATOM 870 C ARG A 58 -4.461 4.141 -2.987 1.00 33.15 C ATOM 871 O ARG A 58 -5.371 4.064 -3.816 1.00 3.41 O ATOM 872 CB ARG A 58 -2.839 2.172 -2.651 1.00 53.13 C ATOM 873 CG ARG A 58 -2.050 1.182 -3.542 1.00 21.44 C ATOM 874 CD ARG A 58 -2.913 0.448 -4.593 1.00 45.22 C ATOM 875 NE ARG A 58 -2.370 -0.870 -5.042 1.00 45.24 N ATOM 876 CZ ARG A 58 -3.017 -2.058 -5.025 1.00 21.34 C ATOM 877 NH1 ARG A 58 -4.108 -2.222 -4.279 1.00 52.02 N ATOM 878 NH2 ARG A 58 -2.599 -3.073 -5.778 1.00 53.00 N ATOM 0 H ARG A 58 -1.396 4.029 -2.208 1.00 65.11 H new ATOM 0 HA ARG A 58 -3.099 3.391 -4.396 1.00 65.24 H new ATOM 0 HB2 ARG A 58 -2.291 2.327 -1.721 1.00 53.13 H new ATOM 0 HB3 ARG A 58 -3.797 1.724 -2.386 1.00 53.13 H new ATOM 0 HG2 ARG A 58 -1.257 1.726 -4.055 1.00 21.44 H new ATOM 0 HG3 ARG A 58 -1.567 0.442 -2.904 1.00 21.44 H new ATOM 0 HD2 ARG A 58 -3.909 0.292 -4.179 1.00 45.22 H new ATOM 0 HD3 ARG A 58 -3.027 1.094 -5.464 1.00 45.22 H new ATOM 0 HE ARG A 58 -1.414 -0.874 -5.398 1.00 45.24 H new ATOM 0 HH11 ARG A 58 -4.461 -1.449 -3.715 1.00 52.02 H new ATOM 0 HH12 ARG A 58 -4.590 -3.121 -4.271 1.00 52.02 H new ATOM 0 HH21 ARG A 58 -1.781 -2.960 -6.377 1.00 53.00 H new ATOM 0 HH22 ARG A 58 -3.096 -3.963 -5.755 1.00 53.00 H new ATOM 889 N ARG A 59 -4.623 4.805 -1.833 1.00 63.23 N ATOM 890 CA ARG A 59 -5.850 5.529 -1.495 1.00 30.31 C ATOM 891 C ARG A 59 -6.177 6.581 -2.539 1.00 4.42 C ATOM 892 O ARG A 59 -7.353 6.718 -2.856 1.00 71.32 O ATOM 893 CB ARG A 59 -5.791 6.212 -0.110 1.00 10.23 C ATOM 894 CG ARG A 59 -6.537 5.439 0.993 1.00 74.13 C ATOM 895 CD ARG A 59 -7.350 6.372 1.905 1.00 14.02 C ATOM 896 NE ARG A 59 -6.502 7.299 2.669 1.00 21.51 N ATOM 897 CZ ARG A 59 -6.920 8.343 3.394 1.00 74.34 C ATOM 898 NH1 ARG A 59 -8.207 8.478 3.709 1.00 30.54 N ATOM 899 NH2 ARG A 59 -6.043 9.255 3.789 1.00 34.43 N ATOM 0 H ARG A 59 -3.905 4.853 -1.110 1.00 63.23 H new ATOM 0 HA ARG A 59 -6.632 4.770 -1.468 1.00 30.31 H new ATOM 0 HB2 ARG A 59 -4.748 6.330 0.183 1.00 10.23 H new ATOM 0 HB3 ARG A 59 -6.215 7.213 -0.190 1.00 10.23 H new ATOM 0 HG2 ARG A 59 -7.204 4.709 0.535 1.00 74.13 H new ATOM 0 HG3 ARG A 59 -5.818 4.882 1.594 1.00 74.13 H new ATOM 0 HD2 ARG A 59 -8.052 6.944 1.299 1.00 14.02 H new ATOM 0 HD3 ARG A 59 -7.941 5.772 2.597 1.00 14.02 H new ATOM 0 HE ARG A 59 -5.496 7.130 2.644 1.00 21.51 H new ATOM 0 HH11 ARG A 59 -8.884 7.782 3.397 1.00 30.54 H new ATOM 0 HH12 ARG A 59 -8.516 9.278 4.262 1.00 30.54 H new ATOM 0 HH21 ARG A 59 -5.059 9.158 3.540 1.00 34.43 H new ATOM 0 HH22 ARG A 59 -6.352 10.054 4.342 1.00 34.43 H new ATOM 910 N ALA A 60 -5.195 7.335 -3.040 1.00 11.14 N ATOM 911 CA ALA A 60 -5.448 8.439 -3.962 1.00 24.42 C ATOM 912 C ALA A 60 -6.259 7.961 -5.172 1.00 71.23 C ATOM 913 O ALA A 60 -7.290 8.553 -5.496 1.00 2.32 O ATOM 914 CB ALA A 60 -4.124 9.077 -4.389 1.00 31.34 C ATOM 0 H ALA A 60 -4.209 7.197 -2.818 1.00 11.14 H new ATOM 0 HA ALA A 60 -6.042 9.198 -3.453 1.00 24.42 H new ATOM 0 HB1 ALA A 60 -4.321 9.899 -5.077 1.00 31.34 H new ATOM 0 HB2 ALA A 60 -3.603 9.456 -3.510 1.00 31.34 H new ATOM 0 HB3 ALA A 60 -3.504 8.330 -4.885 1.00 31.34 H new ATOM 920 N LYS A 61 -5.849 6.838 -5.775 1.00 44.32 N ATOM 921 CA LYS A 61 -6.557 6.247 -6.913 1.00 73.23 C ATOM 922 C LYS A 61 -8.021 5.961 -6.570 1.00 22.44 C ATOM 923 O LYS A 61 -8.895 6.246 -7.373 1.00 61.42 O ATOM 924 CB LYS A 61 -5.811 5.001 -7.422 1.00 62.11 C ATOM 925 CG LYS A 61 -6.473 4.392 -8.674 1.00 12.31 C ATOM 926 CD LYS A 61 -5.637 3.241 -9.260 1.00 72.53 C ATOM 927 CE LYS A 61 -6.360 2.550 -10.425 1.00 60.30 C ATOM 928 NZ LYS A 61 -7.421 1.611 -10.003 1.00 34.45 N ATOM 0 H LYS A 61 -5.021 6.317 -5.488 1.00 44.32 H new ATOM 0 HA LYS A 61 -6.571 6.969 -7.729 1.00 73.23 H new ATOM 0 HB2 LYS A 61 -4.779 5.267 -7.653 1.00 62.11 H new ATOM 0 HB3 LYS A 61 -5.778 4.252 -6.631 1.00 62.11 H new ATOM 0 HG2 LYS A 61 -7.467 4.025 -8.418 1.00 12.31 H new ATOM 0 HG3 LYS A 61 -6.604 5.167 -9.429 1.00 12.31 H new ATOM 0 HD2 LYS A 61 -4.678 3.627 -9.605 1.00 72.53 H new ATOM 0 HD3 LYS A 61 -5.425 2.511 -8.479 1.00 72.53 H new ATOM 0 HE2 LYS A 61 -6.799 3.312 -11.070 1.00 60.30 H new ATOM 0 HE3 LYS A 61 -5.627 2.009 -11.024 1.00 60.30 H new ATOM 0 HZ1 LYS A 61 -7.862 1.185 -10.843 1.00 34.45 H new ATOM 0 HZ2 LYS A 61 -7.007 0.862 -9.412 1.00 34.45 H new ATOM 0 HZ3 LYS A 61 -8.142 2.124 -9.457 1.00 34.45 H new ATOM 938 N TRP A 62 -8.315 5.435 -5.379 1.00 52.44 N ATOM 939 CA TRP A 62 -9.697 5.238 -4.940 1.00 45.14 C ATOM 940 C TRP A 62 -10.419 6.580 -4.802 1.00 13.31 C ATOM 941 O TRP A 62 -11.506 6.757 -5.350 1.00 12.44 O ATOM 942 CB TRP A 62 -9.710 4.488 -3.605 1.00 2.35 C ATOM 943 CG TRP A 62 -11.041 4.262 -2.979 1.00 5.23 C ATOM 944 CD1 TRP A 62 -12.092 3.625 -3.534 1.00 15.13 C ATOM 945 CD2 TRP A 62 -11.458 4.646 -1.640 1.00 14.35 C ATOM 946 NE1 TRP A 62 -13.126 3.575 -2.623 1.00 72.02 N ATOM 947 CE2 TRP A 62 -12.781 4.164 -1.428 1.00 54.21 C ATOM 948 CE3 TRP A 62 -10.820 5.309 -0.568 1.00 70.14 C ATOM 949 CZ2 TRP A 62 -13.419 4.286 -0.189 1.00 73.12 C ATOM 950 CZ3 TRP A 62 -11.456 5.439 0.679 1.00 53.12 C ATOM 951 CH2 TRP A 62 -12.742 4.909 0.868 1.00 2.33 C ATOM 0 H TRP A 62 -7.613 5.138 -4.701 1.00 52.44 H new ATOM 0 HA TRP A 62 -10.223 4.647 -5.690 1.00 45.14 H new ATOM 0 HB2 TRP A 62 -9.235 3.518 -3.755 1.00 2.35 H new ATOM 0 HB3 TRP A 62 -9.091 5.040 -2.898 1.00 2.35 H new ATOM 0 HD1 TRP A 62 -12.120 3.218 -4.534 1.00 15.13 H new ATOM 0 HE1 TRP A 62 -14.035 3.153 -2.812 1.00 72.02 H new ATOM 0 HE3 TRP A 62 -9.832 5.721 -0.708 1.00 70.14 H new ATOM 0 HZ2 TRP A 62 -14.420 3.905 -0.049 1.00 73.12 H new ATOM 0 HZ3 TRP A 62 -10.956 5.946 1.491 1.00 53.12 H new ATOM 0 HH2 TRP A 62 -13.214 4.982 1.837 1.00 2.33 H new ATOM 961 N LYS A 63 -9.830 7.530 -4.062 1.00 51.32 N ATOM 962 CA LYS A 63 -10.491 8.781 -3.699 1.00 53.34 C ATOM 963 C LYS A 63 -10.982 9.519 -4.938 1.00 11.12 C ATOM 964 O LYS A 63 -12.112 9.995 -4.926 1.00 34.35 O ATOM 965 CB LYS A 63 -9.592 9.700 -2.854 1.00 23.41 C ATOM 966 CG LYS A 63 -9.089 9.077 -1.538 1.00 10.21 C ATOM 967 CD LYS A 63 -9.244 9.991 -0.313 1.00 21.14 C ATOM 968 CE LYS A 63 -10.674 9.959 0.241 1.00 34.21 C ATOM 969 NZ LYS A 63 -10.815 10.733 1.494 1.00 63.24 N ATOM 0 H LYS A 63 -8.880 7.448 -3.700 1.00 51.32 H new ATOM 0 HA LYS A 63 -11.349 8.510 -3.084 1.00 53.34 H new ATOM 0 HB2 LYS A 63 -8.730 9.994 -3.454 1.00 23.41 H new ATOM 0 HB3 LYS A 63 -10.144 10.611 -2.621 1.00 23.41 H new ATOM 0 HG2 LYS A 63 -9.632 8.149 -1.357 1.00 10.21 H new ATOM 0 HG3 LYS A 63 -8.037 8.814 -1.651 1.00 10.21 H new ATOM 0 HD2 LYS A 63 -8.546 9.680 0.464 1.00 21.14 H new ATOM 0 HD3 LYS A 63 -8.982 11.013 -0.586 1.00 21.14 H new ATOM 0 HE2 LYS A 63 -11.359 10.358 -0.507 1.00 34.21 H new ATOM 0 HE3 LYS A 63 -10.967 8.925 0.422 1.00 34.21 H new ATOM 0 HZ1 LYS A 63 -11.799 10.679 1.826 1.00 63.24 H new ATOM 0 HZ2 LYS A 63 -10.183 10.338 2.219 1.00 63.24 H new ATOM 0 HZ3 LYS A 63 -10.563 11.727 1.319 1.00 63.24 H new