USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 389 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: B 12 HIS :FLIP no HD1:sc= -0.931 F(o=-4.1,f=-1.1) USER MOD Set 1.2: B 13 HIS : no HE2:sc= -0.183 K(o=-1.1,f=-2.6) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -1.66 F(o=-2.3,f=-1.7) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 11 SER OG : rot 180:sc= 0 USER MOD Single : B 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 27 HIS :FLIP no HD1:sc= -1.49 F(o=-2.3!,f=-1.5) USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 204 N HIS A 13 -12.450 -2.540 2.944 1.00 0.00 N ATOM 205 CA HIS A 13 -11.730 -1.793 1.922 1.00 0.00 C ATOM 206 C HIS A 13 -11.312 -0.439 2.472 1.00 0.00 C ATOM 207 O HIS A 13 -10.271 0.099 2.101 1.00 0.00 O ATOM 208 CB HIS A 13 -12.586 -1.588 0.671 1.00 0.00 C ATOM 209 CG HIS A 13 -13.130 -2.848 0.081 1.00 0.00 C ATOM 210 ND1 HIS A 13 -12.470 -4.058 0.128 1.00 0.00 N ATOM 211 CD2 HIS A 13 -14.279 -3.073 -0.595 1.00 0.00 C ATOM 212 CE1 HIS A 13 -13.191 -4.973 -0.496 1.00 0.00 C ATOM 213 NE2 HIS A 13 -14.293 -4.401 -0.943 1.00 0.00 N ATOM 0 HA HIS A 13 -10.849 -2.372 1.644 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.418 -0.929 0.919 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -11.988 -1.077 -0.083 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -15.043 -2.344 -0.819 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -12.924 -6.012 -0.619 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -15.035 -4.870 -1.463 1.00 0.00 H new ATOM 222 N ALA A 14 -12.134 0.106 3.367 1.00 0.00 N ATOM 223 CA ALA A 14 -11.848 1.397 3.979 1.00 0.00 C ATOM 224 C ALA A 14 -10.588 1.308 4.827 1.00 0.00 C ATOM 225 O ALA A 14 -9.621 2.034 4.603 1.00 0.00 O ATOM 226 CB ALA A 14 -13.027 1.859 4.821 1.00 0.00 C ATOM 0 H ALA A 14 -13.002 -0.328 3.682 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.684 2.130 3.189 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -12.797 2.825 5.271 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.910 1.954 4.189 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -13.221 1.129 5.607 1.00 0.00 H new ATOM 232 N LYS A 15 -10.598 0.395 5.790 1.00 0.00 N ATOM 233 CA LYS A 15 -9.446 0.193 6.654 1.00 0.00 C ATOM 234 C LYS A 15 -8.240 -0.261 5.833 1.00 0.00 C ATOM 235 O LYS A 15 -7.101 -0.179 6.290 1.00 0.00 O ATOM 236 CB LYS A 15 -9.763 -0.841 7.736 1.00 0.00 C ATOM 237 CG LYS A 15 -10.318 -0.232 9.014 1.00 0.00 C ATOM 238 CD LYS A 15 -9.414 0.867 9.547 1.00 0.00 C ATOM 239 CE LYS A 15 -9.409 0.896 11.067 1.00 0.00 C ATOM 240 NZ LYS A 15 -8.364 0.002 11.637 1.00 0.00 N ATOM 0 H LYS A 15 -11.390 -0.215 5.991 1.00 0.00 H new ATOM 0 HA LYS A 15 -9.207 1.141 7.136 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -10.483 -1.558 7.342 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.856 -1.397 7.972 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -11.312 0.174 8.823 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.431 -1.010 9.769 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.399 0.713 9.182 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.748 1.832 9.165 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.240 1.917 11.410 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.388 0.593 11.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.394 0.051 12.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.540 -0.976 11.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.427 0.306 11.303 1.00 0.00 H new ATOM 254 N GLU A 16 -8.501 -0.742 4.616 1.00 0.00 N ATOM 255 CA GLU A 16 -7.440 -1.206 3.733 1.00 0.00 C ATOM 256 C GLU A 16 -6.761 -0.034 3.033 1.00 0.00 C ATOM 257 O GLU A 16 -5.558 -0.070 2.788 1.00 0.00 O ATOM 258 CB GLU A 16 -8.000 -2.181 2.697 1.00 0.00 C ATOM 259 CG GLU A 16 -6.926 -2.912 1.908 1.00 0.00 C ATOM 260 CD GLU A 16 -7.397 -4.256 1.389 1.00 0.00 C ATOM 261 OE1 GLU A 16 -8.602 -4.554 1.522 1.00 0.00 O ATOM 262 OE2 GLU A 16 -6.561 -5.010 0.847 1.00 0.00 O ATOM 0 H GLU A 16 -9.439 -0.819 4.223 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.696 -1.721 4.341 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.630 -2.913 3.202 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.640 -1.634 2.004 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -6.612 -2.292 1.068 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.051 -3.058 2.541 1.00 0.00 H new ATOM 269 N ILE A 17 -7.531 1.004 2.715 1.00 0.00 N ATOM 270 CA ILE A 17 -6.980 2.177 2.048 1.00 0.00 C ATOM 271 C ILE A 17 -6.126 2.995 3.016 1.00 0.00 C ATOM 272 O ILE A 17 -5.110 3.576 2.630 1.00 0.00 O ATOM 273 CB ILE A 17 -8.100 3.054 1.426 1.00 0.00 C ATOM 274 CG1 ILE A 17 -8.753 3.976 2.465 1.00 0.00 C ATOM 275 CG2 ILE A 17 -9.153 2.167 0.785 1.00 0.00 C ATOM 276 CD1 ILE A 17 -8.202 5.385 2.451 1.00 0.00 C ATOM 0 H ILE A 17 -8.531 1.055 2.908 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.343 1.829 1.235 1.00 0.00 H new ATOM 0 HB ILE A 17 -7.640 3.688 0.668 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -9.827 4.012 2.283 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -8.612 3.549 3.458 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -9.936 2.788 0.350 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -8.693 1.563 0.003 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -9.587 1.512 1.541 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -8.708 5.981 3.210 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -7.133 5.360 2.663 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -8.367 5.830 1.470 1.00 0.00 H new ATOM 288 N GLU A 18 -6.543 3.027 4.279 1.00 0.00 N ATOM 289 CA GLU A 18 -5.813 3.764 5.303 1.00 0.00 C ATOM 290 C GLU A 18 -4.551 3.012 5.705 1.00 0.00 C ATOM 291 O GLU A 18 -3.477 3.600 5.830 1.00 0.00 O ATOM 292 CB GLU A 18 -6.700 3.996 6.528 1.00 0.00 C ATOM 293 CG GLU A 18 -6.390 5.287 7.268 1.00 0.00 C ATOM 294 CD GLU A 18 -7.406 6.378 6.986 1.00 0.00 C ATOM 295 OE1 GLU A 18 -8.613 6.065 6.936 1.00 0.00 O ATOM 296 OE2 GLU A 18 -6.992 7.544 6.815 1.00 0.00 O ATOM 0 H GLU A 18 -7.380 2.552 4.616 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.526 4.731 4.890 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.744 4.009 6.213 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.584 3.157 7.214 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -6.362 5.090 8.340 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -5.398 5.636 6.982 1.00 0.00 H new ATOM 303 N ARG A 19 -4.688 1.704 5.898 1.00 0.00 N ATOM 304 CA ARG A 19 -3.555 0.870 6.275 1.00 0.00 C ATOM 305 C ARG A 19 -2.582 0.734 5.110 1.00 0.00 C ATOM 306 O ARG A 19 -1.391 0.491 5.308 1.00 0.00 O ATOM 307 CB ARG A 19 -4.034 -0.513 6.723 1.00 0.00 C ATOM 308 CG ARG A 19 -3.026 -1.256 7.583 1.00 0.00 C ATOM 309 CD ARG A 19 -3.328 -1.091 9.063 1.00 0.00 C ATOM 310 NE ARG A 19 -2.871 0.198 9.576 1.00 0.00 N ATOM 311 CZ ARG A 19 -1.590 0.525 9.707 1.00 0.00 C ATOM 312 NH1 ARG A 19 -0.644 -0.340 9.365 1.00 0.00 N ATOM 313 NH2 ARG A 19 -1.253 1.717 10.180 1.00 0.00 N ATOM 0 H ARG A 19 -5.570 1.201 5.800 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.040 1.349 7.108 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.964 -0.403 7.281 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.260 -1.113 5.842 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.036 -2.315 7.324 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.023 -0.886 7.372 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.402 -1.186 9.226 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.848 -1.894 9.622 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.574 0.885 9.849 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.900 -1.258 9.001 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.339 -0.087 9.466 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.978 2.384 10.444 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.269 1.966 10.280 1.00 0.00 H new ATOM 327 N LEU A 20 -3.093 0.905 3.894 1.00 0.00 N ATOM 328 CA LEU A 20 -2.263 0.815 2.705 1.00 0.00 C ATOM 329 C LEU A 20 -1.340 2.021 2.621 1.00 0.00 C ATOM 330 O LEU A 20 -0.154 1.886 2.328 1.00 0.00 O ATOM 331 CB LEU A 20 -3.132 0.729 1.448 1.00 0.00 C ATOM 332 CG LEU A 20 -3.305 -0.680 0.871 1.00 0.00 C ATOM 333 CD1 LEU A 20 -2.071 -1.085 0.080 1.00 0.00 C ATOM 334 CD2 LEU A 20 -3.584 -1.684 1.978 1.00 0.00 C ATOM 0 H LEU A 20 -4.076 1.106 3.710 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.660 -0.090 2.771 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.118 1.134 1.678 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.697 1.368 0.680 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.161 -0.672 0.196 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.210 -2.088 -0.323 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.917 -0.383 -0.739 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.200 -1.075 0.735 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.703 -2.678 1.546 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.751 -1.691 2.681 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.498 -1.404 2.502 1.00 0.00 H new ATOM 346 N GLN A 21 -1.893 3.200 2.895 1.00 0.00 N ATOM 347 CA GLN A 21 -1.115 4.432 2.862 1.00 0.00 C ATOM 348 C GLN A 21 0.033 4.363 3.864 1.00 0.00 C ATOM 349 O GLN A 21 1.190 4.624 3.523 1.00 0.00 O ATOM 350 CB GLN A 21 -2.007 5.635 3.173 1.00 0.00 C ATOM 351 CG GLN A 21 -1.698 6.858 2.325 1.00 0.00 C ATOM 352 CD GLN A 21 -1.244 8.043 3.155 1.00 0.00 C ATOM 353 OE1 GLN A 21 -0.054 8.349 3.222 1.00 0.00 O ATOM 354 NE2 GLN A 21 -2.195 8.717 3.792 1.00 0.00 N ATOM 0 H GLN A 21 -2.875 3.326 3.142 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.702 4.550 1.860 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.049 5.353 3.022 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.897 5.896 4.226 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -0.922 6.607 1.601 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -2.586 7.136 1.757 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -3.169 8.427 3.708 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -1.951 9.524 4.366 1.00 0.00 H new ATOM 363 N LYS A 22 -0.291 4.001 5.102 1.00 0.00 N ATOM 364 CA LYS A 22 0.714 3.889 6.150 1.00 0.00 C ATOM 365 C LYS A 22 1.721 2.795 5.815 1.00 0.00 C ATOM 366 O LYS A 22 2.865 2.828 6.266 1.00 0.00 O ATOM 367 CB LYS A 22 0.050 3.594 7.497 1.00 0.00 C ATOM 368 CG LYS A 22 -0.033 4.804 8.413 1.00 0.00 C ATOM 369 CD LYS A 22 -1.000 5.846 7.873 1.00 0.00 C ATOM 370 CE LYS A 22 -0.265 6.986 7.189 1.00 0.00 C ATOM 371 NZ LYS A 22 -0.287 8.231 8.006 1.00 0.00 N ATOM 0 H LYS A 22 -1.241 3.781 5.402 1.00 0.00 H new ATOM 0 HA LYS A 22 1.242 4.840 6.218 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.956 3.213 7.321 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.607 2.804 8.002 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -0.353 4.489 9.406 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.957 5.247 8.523 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -1.684 5.377 7.166 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.605 6.240 8.689 1.00 0.00 H new ATOM 0 HE2 LYS A 22 0.768 6.692 7.003 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.721 7.181 6.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.225 8.985 7.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.272 8.526 8.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.171 8.053 8.923 1.00 0.00 H new ATOM 385 N GLU A 23 1.285 1.825 5.016 1.00 0.00 N ATOM 386 CA GLU A 23 2.145 0.719 4.614 1.00 0.00 C ATOM 387 C GLU A 23 3.160 1.170 3.569 1.00 0.00 C ATOM 388 O GLU A 23 4.278 0.656 3.512 1.00 0.00 O ATOM 389 CB GLU A 23 1.306 -0.434 4.061 1.00 0.00 C ATOM 390 CG GLU A 23 2.135 -1.574 3.495 1.00 0.00 C ATOM 391 CD GLU A 23 3.254 -1.998 4.425 1.00 0.00 C ATOM 392 OE1 GLU A 23 2.954 -2.555 5.501 1.00 0.00 O ATOM 393 OE2 GLU A 23 4.433 -1.772 4.077 1.00 0.00 O ATOM 0 H GLU A 23 0.340 1.784 4.634 1.00 0.00 H new ATOM 0 HA GLU A 23 2.686 0.375 5.496 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.667 -0.820 4.855 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.649 -0.052 3.280 1.00 0.00 H new ATOM 0 HG2 GLU A 23 1.486 -2.428 3.300 1.00 0.00 H new ATOM 0 HG3 GLU A 23 2.559 -1.270 2.538 1.00 0.00 H new ATOM 400 N ILE A 24 2.768 2.139 2.744 1.00 0.00 N ATOM 401 CA ILE A 24 3.654 2.654 1.707 1.00 0.00 C ATOM 402 C ILE A 24 4.797 3.450 2.341 1.00 0.00 C ATOM 403 O ILE A 24 5.957 3.321 1.947 1.00 0.00 O ATOM 404 CB ILE A 24 2.887 3.514 0.644 1.00 0.00 C ATOM 405 CG1 ILE A 24 2.931 5.019 0.956 1.00 0.00 C ATOM 406 CG2 ILE A 24 1.440 3.057 0.522 1.00 0.00 C ATOM 407 CD1 ILE A 24 4.228 5.676 0.536 1.00 0.00 C ATOM 0 H ILE A 24 1.849 2.580 2.774 1.00 0.00 H new ATOM 0 HA ILE A 24 4.072 1.800 1.173 1.00 0.00 H new ATOM 0 HB ILE A 24 3.400 3.360 -0.305 1.00 0.00 H new ATOM 0 HG12 ILE A 24 2.101 5.513 0.451 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.786 5.166 2.026 1.00 0.00 H new ATOM 0 HG21 ILE A 24 0.927 3.668 -0.221 1.00 0.00 H new ATOM 0 HG22 ILE A 24 1.413 2.012 0.214 1.00 0.00 H new ATOM 0 HG23 ILE A 24 0.942 3.164 1.486 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.195 6.737 0.784 1.00 0.00 H new ATOM 0 HD12 ILE A 24 5.060 5.206 1.060 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.364 5.558 -0.539 1.00 0.00 H new ATOM 419 N GLU A 25 4.453 4.264 3.336 1.00 0.00 N ATOM 420 CA GLU A 25 5.440 5.074 4.037 1.00 0.00 C ATOM 421 C GLU A 25 6.445 4.183 4.756 1.00 0.00 C ATOM 422 O GLU A 25 7.651 4.425 4.709 1.00 0.00 O ATOM 423 CB GLU A 25 4.752 6.002 5.041 1.00 0.00 C ATOM 424 CG GLU A 25 5.665 7.086 5.592 1.00 0.00 C ATOM 425 CD GLU A 25 5.314 8.464 5.068 1.00 0.00 C ATOM 426 OE1 GLU A 25 5.358 8.660 3.835 1.00 0.00 O ATOM 427 OE2 GLU A 25 4.995 9.349 5.890 1.00 0.00 O ATOM 0 H GLU A 25 3.497 4.379 3.673 1.00 0.00 H new ATOM 0 HA GLU A 25 5.970 5.681 3.303 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.894 6.471 4.560 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.368 5.407 5.869 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.604 7.089 6.680 1.00 0.00 H new ATOM 0 HG3 GLU A 25 6.697 6.854 5.331 1.00 0.00 H new ATOM 434 N ARG A 26 5.939 3.144 5.413 1.00 0.00 N ATOM 435 CA ARG A 26 6.793 2.208 6.131 1.00 0.00 C ATOM 436 C ARG A 26 7.799 1.574 5.180 1.00 0.00 C ATOM 437 O ARG A 26 8.955 1.350 5.540 1.00 0.00 O ATOM 438 CB ARG A 26 5.949 1.123 6.803 1.00 0.00 C ATOM 439 CG ARG A 26 5.714 1.365 8.285 1.00 0.00 C ATOM 440 CD ARG A 26 4.931 0.227 8.918 1.00 0.00 C ATOM 441 NE ARG A 26 5.512 -0.196 10.190 1.00 0.00 N ATOM 442 CZ ARG A 26 4.859 -0.922 11.092 1.00 0.00 C ATOM 443 NH1 ARG A 26 3.609 -1.303 10.860 1.00 0.00 N ATOM 444 NH2 ARG A 26 5.454 -1.267 12.224 1.00 0.00 N ATOM 0 H ARG A 26 4.943 2.930 5.462 1.00 0.00 H new ATOM 0 HA ARG A 26 7.335 2.756 6.901 1.00 0.00 H new ATOM 0 HB2 ARG A 26 4.986 1.058 6.297 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.442 0.159 6.675 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.672 1.476 8.793 1.00 0.00 H new ATOM 0 HG3 ARG A 26 5.172 2.301 8.420 1.00 0.00 H new ATOM 0 HD2 ARG A 26 3.900 0.541 9.077 1.00 0.00 H new ATOM 0 HD3 ARG A 26 4.904 -0.620 8.232 1.00 0.00 H new ATOM 0 HE ARG A 26 6.472 0.081 10.397 1.00 0.00 H new ATOM 0 HH11 ARG A 26 3.149 -1.039 9.989 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.109 -1.860 11.553 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.415 -0.976 12.405 1.00 0.00 H new ATOM 0 HH22 ARG A 26 4.952 -1.824 12.915 1.00 0.00 H new ATOM 458 N HIS A 27 7.354 1.300 3.957 1.00 0.00 N ATOM 459 CA HIS A 27 8.218 0.704 2.949 1.00 0.00 C ATOM 460 C HIS A 27 9.287 1.699 2.517 1.00 0.00 C ATOM 461 O HIS A 27 10.385 1.315 2.119 1.00 0.00 O ATOM 462 CB HIS A 27 7.396 0.257 1.740 1.00 0.00 C ATOM 463 CG HIS A 27 7.239 -1.229 1.640 1.00 0.00 C ATOM 464 ND1 HIS A 27 6.130 -2.007 1.676 1.00 0.00 N flip ATOM 465 CD2 HIS A 27 8.304 -2.090 1.482 1.00 0.00 C flip ATOM 466 CE1 HIS A 27 6.544 -3.309 1.540 1.00 0.00 C flip ATOM 467 NE2 HIS A 27 7.859 -3.334 1.425 1.00 0.00 N flip ATOM 0 H HIS A 27 6.401 1.482 3.643 1.00 0.00 H new ATOM 0 HA HIS A 27 8.705 -0.170 3.382 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.409 0.716 1.792 1.00 0.00 H new ATOM 0 HB3 HIS A 27 7.871 0.626 0.831 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.341 -1.794 1.415 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.898 -4.174 1.529 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.433 -4.169 1.312 1.00 0.00 H new ATOM 476 N LYS A 28 8.954 2.985 2.599 1.00 0.00 N ATOM 477 CA LYS A 28 9.881 4.045 2.222 1.00 0.00 C ATOM 478 C LYS A 28 10.993 4.183 3.256 1.00 0.00 C ATOM 479 O LYS A 28 12.109 4.590 2.933 1.00 0.00 O ATOM 480 CB LYS A 28 9.138 5.374 2.073 1.00 0.00 C ATOM 481 CG LYS A 28 9.993 6.487 1.490 1.00 0.00 C ATOM 482 CD LYS A 28 9.508 7.855 1.940 1.00 0.00 C ATOM 483 CE LYS A 28 10.400 8.431 3.029 1.00 0.00 C ATOM 484 NZ LYS A 28 10.462 9.918 2.967 1.00 0.00 N ATOM 0 H LYS A 28 8.046 3.317 2.924 1.00 0.00 H new ATOM 0 HA LYS A 28 10.329 3.780 1.264 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.267 5.224 1.435 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.768 5.685 3.050 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.030 6.349 1.796 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.971 6.432 0.402 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.488 8.534 1.087 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.485 7.777 2.309 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.026 8.124 4.005 1.00 0.00 H new ATOM 0 HE3 LYS A 28 11.405 8.021 2.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 11.080 10.272 3.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 10.843 10.211 2.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.507 10.311 3.087 1.00 0.00 H new ATOM 498 N GLN A 29 10.681 3.838 4.501 1.00 0.00 N ATOM 499 CA GLN A 29 11.656 3.921 5.583 1.00 0.00 C ATOM 500 C GLN A 29 12.629 2.749 5.526 1.00 0.00 C ATOM 501 O GLN A 29 13.811 2.897 5.836 1.00 0.00 O ATOM 502 CB GLN A 29 10.945 3.947 6.937 1.00 0.00 C ATOM 503 CG GLN A 29 11.717 4.689 8.014 1.00 0.00 C ATOM 504 CD GLN A 29 11.091 6.024 8.365 1.00 0.00 C ATOM 505 OE1 GLN A 29 10.293 6.123 9.298 1.00 0.00 O ATOM 506 NE2 GLN A 29 11.449 7.061 7.617 1.00 0.00 N ATOM 0 H GLN A 29 9.762 3.499 4.786 1.00 0.00 H new ATOM 0 HA GLN A 29 12.221 4.845 5.462 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.967 4.413 6.816 1.00 0.00 H new ATOM 0 HB3 GLN A 29 10.771 2.923 7.267 1.00 0.00 H new ATOM 0 HG2 GLN A 29 11.770 4.070 8.910 1.00 0.00 H new ATOM 0 HG3 GLN A 29 12.741 4.850 7.677 1.00 0.00 H new ATOM 0 HE21 GLN A 29 12.114 6.934 6.854 1.00 0.00 H new ATOM 0 HE22 GLN A 29 11.060 7.985 7.806 1.00 0.00 H new ATOM 515 N SER A 30 12.125 1.584 5.130 1.00 0.00 N ATOM 516 CA SER A 30 12.953 0.387 5.034 1.00 0.00 C ATOM 517 C SER A 30 13.851 0.442 3.802 1.00 0.00 C ATOM 518 O SER A 30 14.972 -0.065 3.817 1.00 0.00 O ATOM 519 CB SER A 30 12.074 -0.865 4.983 1.00 0.00 C ATOM 520 OG SER A 30 11.885 -1.408 6.278 1.00 0.00 O ATOM 0 H SER A 30 11.149 1.444 4.871 1.00 0.00 H new ATOM 0 HA SER A 30 13.586 0.343 5.920 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.107 -0.617 4.545 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.535 -1.611 4.336 1.00 0.00 H new ATOM 0 HG SER A 30 11.319 -2.206 6.219 1.00 0.00 H new ATOM 526 N ILE A 31 13.351 1.062 2.738 1.00 0.00 N ATOM 527 CA ILE A 31 14.109 1.185 1.499 1.00 0.00 C ATOM 528 C ILE A 31 15.177 2.265 1.618 1.00 0.00 C ATOM 529 O ILE A 31 16.243 2.168 1.011 1.00 0.00 O ATOM 530 CB ILE A 31 13.190 1.511 0.306 1.00 0.00 C ATOM 531 CG1 ILE A 31 14.002 1.485 -1.010 1.00 0.00 C ATOM 532 CG2 ILE A 31 12.479 2.843 0.538 1.00 0.00 C ATOM 533 CD1 ILE A 31 14.194 2.828 -1.700 1.00 0.00 C ATOM 0 H ILE A 31 12.424 1.487 2.709 1.00 0.00 H new ATOM 0 HA ILE A 31 14.588 0.222 1.322 1.00 0.00 H new ATOM 0 HB ILE A 31 12.414 0.750 0.217 1.00 0.00 H new ATOM 0 HG12 ILE A 31 14.985 1.063 -0.800 1.00 0.00 H new ATOM 0 HG13 ILE A 31 13.507 0.808 -1.706 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.832 3.063 -0.311 1.00 0.00 H new ATOM 0 HG22 ILE A 31 11.878 2.781 1.445 1.00 0.00 H new ATOM 0 HG23 ILE A 31 13.219 3.636 0.646 1.00 0.00 H new ATOM 0 HD11 ILE A 31 14.777 2.689 -2.611 1.00 0.00 H new ATOM 0 HD12 ILE A 31 13.221 3.250 -1.952 1.00 0.00 H new ATOM 0 HD13 ILE A 31 14.722 3.508 -1.032 1.00 0.00 H new ATOM 545 N LYS A 32 14.886 3.290 2.412 1.00 0.00 N ATOM 546 CA LYS A 32 15.825 4.386 2.616 1.00 0.00 C ATOM 547 C LYS A 32 16.938 3.970 3.572 1.00 0.00 C ATOM 548 O LYS A 32 18.092 4.367 3.407 1.00 0.00 O ATOM 549 CB LYS A 32 15.098 5.616 3.163 1.00 0.00 C ATOM 550 CG LYS A 32 15.839 6.919 2.919 1.00 0.00 C ATOM 551 CD LYS A 32 15.748 7.846 4.120 1.00 0.00 C ATOM 552 CE LYS A 32 16.464 7.265 5.328 1.00 0.00 C ATOM 553 NZ LYS A 32 15.715 7.512 6.590 1.00 0.00 N ATOM 0 H LYS A 32 14.009 3.384 2.924 1.00 0.00 H new ATOM 0 HA LYS A 32 16.269 4.638 1.653 1.00 0.00 H new ATOM 0 HB2 LYS A 32 14.111 5.678 2.705 1.00 0.00 H new ATOM 0 HB3 LYS A 32 14.945 5.490 4.235 1.00 0.00 H new ATOM 0 HG2 LYS A 32 16.886 6.708 2.700 1.00 0.00 H new ATOM 0 HG3 LYS A 32 15.424 7.416 2.042 1.00 0.00 H new ATOM 0 HD2 LYS A 32 16.183 8.813 3.868 1.00 0.00 H new ATOM 0 HD3 LYS A 32 14.701 8.022 4.366 1.00 0.00 H new ATOM 0 HE2 LYS A 32 16.597 6.192 5.189 1.00 0.00 H new ATOM 0 HE3 LYS A 32 17.459 7.703 5.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 16.237 7.100 7.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 15.609 8.536 6.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 14.775 7.073 6.527 1.00 0.00 H new ATOM 567 N LYS A 33 16.585 3.167 4.569 1.00 0.00 N ATOM 568 CA LYS A 33 17.555 2.695 5.549 1.00 0.00 C ATOM 569 C LYS A 33 18.441 1.610 4.949 1.00 0.00 C ATOM 570 O LYS A 33 19.620 1.500 5.286 1.00 0.00 O ATOM 571 CB LYS A 33 16.841 2.160 6.791 1.00 0.00 C ATOM 572 CG LYS A 33 17.334 2.779 8.090 1.00 0.00 C ATOM 573 CD LYS A 33 17.070 1.867 9.277 1.00 0.00 C ATOM 574 CE LYS A 33 15.585 1.774 9.588 1.00 0.00 C ATOM 575 NZ LYS A 33 15.136 0.361 9.732 1.00 0.00 N ATOM 0 H LYS A 33 15.634 2.829 4.720 1.00 0.00 H new ATOM 0 HA LYS A 33 18.184 3.537 5.839 1.00 0.00 H new ATOM 0 HB2 LYS A 33 15.771 2.345 6.693 1.00 0.00 H new ATOM 0 HB3 LYS A 33 16.974 1.079 6.839 1.00 0.00 H new ATOM 0 HG2 LYS A 33 18.403 2.981 8.016 1.00 0.00 H new ATOM 0 HG3 LYS A 33 16.839 3.737 8.249 1.00 0.00 H new ATOM 0 HD2 LYS A 33 17.462 0.872 9.067 1.00 0.00 H new ATOM 0 HD3 LYS A 33 17.603 2.242 10.151 1.00 0.00 H new ATOM 0 HE2 LYS A 33 15.372 2.318 10.508 1.00 0.00 H new ATOM 0 HE3 LYS A 33 15.016 2.257 8.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 14.118 0.340 9.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 15.316 -0.152 8.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 15.660 -0.093 10.507 1.00 0.00 H new ATOM 885 N SER B 11 16.415 -2.034 -4.614 1.00 0.00 N ATOM 886 CA SER B 11 15.691 -1.496 -5.758 1.00 0.00 C ATOM 887 C SER B 11 14.248 -1.986 -5.764 1.00 0.00 C ATOM 888 O SER B 11 13.361 -1.334 -6.318 1.00 0.00 O ATOM 889 CB SER B 11 16.382 -1.897 -7.062 1.00 0.00 C ATOM 890 OG SER B 11 16.721 -0.755 -7.832 1.00 0.00 O ATOM 0 HA SER B 11 15.689 -0.409 -5.677 1.00 0.00 H new ATOM 0 HB2 SER B 11 17.282 -2.470 -6.839 1.00 0.00 H new ATOM 0 HB3 SER B 11 15.726 -2.547 -7.640 1.00 0.00 H new ATOM 0 HG SER B 11 17.163 -1.038 -8.660 1.00 0.00 H new ATOM 896 N HIS B 12 14.016 -3.137 -5.140 1.00 0.00 N ATOM 897 CA HIS B 12 12.681 -3.709 -5.073 1.00 0.00 C ATOM 898 C HIS B 12 11.832 -2.945 -4.054 1.00 0.00 C ATOM 899 O HIS B 12 10.645 -2.709 -4.279 1.00 0.00 O ATOM 900 CB HIS B 12 12.781 -5.219 -4.756 1.00 0.00 C ATOM 901 CG HIS B 12 11.793 -5.742 -3.751 1.00 0.00 C ATOM 902 ND1 HIS B 12 11.888 -5.865 -2.410 1.00 0.00 N flip ATOM 903 CD2 HIS B 12 10.543 -6.213 -4.092 1.00 0.00 C flip ATOM 904 CE1 HIS B 12 10.705 -6.401 -1.965 1.00 0.00 C flip ATOM 905 NE2 HIS B 12 9.909 -6.602 -3.000 1.00 0.00 N flip ATOM 0 H HIS B 12 14.736 -3.689 -4.675 1.00 0.00 H new ATOM 0 HA HIS B 12 12.181 -3.611 -6.036 1.00 0.00 H new ATOM 0 HB2 HIS B 12 12.655 -5.775 -5.685 1.00 0.00 H new ATOM 0 HB3 HIS B 12 13.787 -5.429 -4.392 1.00 0.00 H new ATOM 0 HD2 HIS B 12 10.144 -6.257 -5.095 1.00 0.00 H new ATOM 0 HE1 HIS B 12 10.464 -6.622 -0.936 1.00 0.00 H new ATOM 0 HE2 HIS B 12 8.967 -6.991 -2.963 1.00 0.00 H new ATOM 914 N HIS B 13 12.446 -2.545 -2.942 1.00 0.00 N ATOM 915 CA HIS B 13 11.728 -1.794 -1.921 1.00 0.00 C ATOM 916 C HIS B 13 11.310 -0.441 -2.473 1.00 0.00 C ATOM 917 O HIS B 13 10.269 0.096 -2.103 1.00 0.00 O ATOM 918 CB HIS B 13 12.584 -1.588 -0.672 1.00 0.00 C ATOM 919 CG HIS B 13 13.128 -2.846 -0.078 1.00 0.00 C ATOM 920 ND1 HIS B 13 12.469 -4.057 -0.127 1.00 0.00 N ATOM 921 CD2 HIS B 13 14.274 -3.070 0.601 1.00 0.00 C ATOM 922 CE1 HIS B 13 13.189 -4.971 0.500 1.00 0.00 C ATOM 923 NE2 HIS B 13 14.289 -4.397 0.948 1.00 0.00 N ATOM 0 H HIS B 13 13.427 -2.727 -2.729 1.00 0.00 H new ATOM 0 HA HIS B 13 10.847 -2.371 -1.641 1.00 0.00 H new ATOM 0 HB2 HIS B 13 13.416 -0.930 -0.922 1.00 0.00 H new ATOM 0 HB3 HIS B 13 11.987 -1.074 0.081 1.00 0.00 H new ATOM 0 HD1 HIS B 13 11.568 -4.221 -0.576 1.00 0.00 H new ATOM 0 HD2 HIS B 13 15.037 -2.340 0.828 1.00 0.00 H new ATOM 0 HE1 HIS B 13 12.922 -6.010 0.624 1.00 0.00 H new ATOM 932 N ALA B 14 12.133 0.104 -3.367 1.00 0.00 N ATOM 933 CA ALA B 14 11.846 1.395 -3.979 1.00 0.00 C ATOM 934 C ALA B 14 10.587 1.307 -4.828 1.00 0.00 C ATOM 935 O ALA B 14 9.619 2.032 -4.603 1.00 0.00 O ATOM 936 CB ALA B 14 13.027 1.858 -4.821 1.00 0.00 C ATOM 0 H ALA B 14 13.001 -0.329 -3.682 1.00 0.00 H new ATOM 0 HA ALA B 14 11.680 2.127 -3.188 1.00 0.00 H new ATOM 0 HB1 ALA B 14 12.797 2.824 -5.271 1.00 0.00 H new ATOM 0 HB2 ALA B 14 13.909 1.954 -4.188 1.00 0.00 H new ATOM 0 HB3 ALA B 14 13.222 1.128 -5.607 1.00 0.00 H new ATOM 942 N LYS B 15 10.598 0.394 -5.793 1.00 0.00 N ATOM 943 CA LYS B 15 9.445 0.194 -6.657 1.00 0.00 C ATOM 944 C LYS B 15 8.239 -0.258 -5.838 1.00 0.00 C ATOM 945 O LYS B 15 7.100 -0.174 -6.295 1.00 0.00 O ATOM 946 CB LYS B 15 9.763 -0.842 -7.738 1.00 0.00 C ATOM 947 CG LYS B 15 10.317 -0.236 -9.017 1.00 0.00 C ATOM 948 CD LYS B 15 9.413 0.863 -9.551 1.00 0.00 C ATOM 949 CE LYS B 15 9.407 0.891 -11.071 1.00 0.00 C ATOM 950 NZ LYS B 15 8.362 -0.004 -11.639 1.00 0.00 N ATOM 0 H LYS B 15 11.390 -0.216 -5.995 1.00 0.00 H new ATOM 0 HA LYS B 15 9.206 1.142 -7.139 1.00 0.00 H new ATOM 0 HB2 LYS B 15 10.484 -1.558 -7.343 1.00 0.00 H new ATOM 0 HB3 LYS B 15 8.856 -1.400 -7.973 1.00 0.00 H new ATOM 0 HG2 LYS B 15 11.311 0.169 -8.828 1.00 0.00 H new ATOM 0 HG3 LYS B 15 10.429 -1.015 -9.771 1.00 0.00 H new ATOM 0 HD2 LYS B 15 8.398 0.710 -9.185 1.00 0.00 H new ATOM 0 HD3 LYS B 15 9.747 1.828 -9.170 1.00 0.00 H new ATOM 0 HE2 LYS B 15 9.237 1.911 -11.415 1.00 0.00 H new ATOM 0 HE3 LYS B 15 10.386 0.588 -11.443 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 8.391 0.044 -12.677 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 8.538 -0.982 -11.332 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 7.425 0.300 -11.304 1.00 0.00 H new ATOM 964 N GLU B 16 8.498 -0.738 -4.620 1.00 0.00 N ATOM 965 CA GLU B 16 7.436 -1.199 -3.738 1.00 0.00 C ATOM 966 C GLU B 16 6.757 -0.026 -3.040 1.00 0.00 C ATOM 967 O GLU B 16 5.552 -0.057 -2.801 1.00 0.00 O ATOM 968 CB GLU B 16 7.994 -2.173 -2.698 1.00 0.00 C ATOM 969 CG GLU B 16 6.919 -2.900 -1.907 1.00 0.00 C ATOM 970 CD GLU B 16 7.387 -4.245 -1.386 1.00 0.00 C ATOM 971 OE1 GLU B 16 8.591 -4.547 -1.522 1.00 0.00 O ATOM 972 OE2 GLU B 16 6.549 -4.995 -0.843 1.00 0.00 O ATOM 0 H GLU B 16 9.436 -0.816 -4.226 1.00 0.00 H new ATOM 0 HA GLU B 16 6.693 -1.714 -4.347 1.00 0.00 H new ATOM 0 HB2 GLU B 16 8.623 -2.908 -3.201 1.00 0.00 H new ATOM 0 HB3 GLU B 16 8.634 -1.626 -2.007 1.00 0.00 H new ATOM 0 HG2 GLU B 16 6.607 -2.278 -1.068 1.00 0.00 H new ATOM 0 HG3 GLU B 16 6.043 -3.044 -2.539 1.00 0.00 H new ATOM 979 N ILE B 17 7.530 1.009 -2.716 1.00 0.00 N ATOM 980 CA ILE B 17 6.979 2.183 -2.052 1.00 0.00 C ATOM 981 C ILE B 17 6.126 3.001 -3.022 1.00 0.00 C ATOM 982 O ILE B 17 5.108 3.580 -2.638 1.00 0.00 O ATOM 983 CB ILE B 17 8.098 3.060 -1.429 1.00 0.00 C ATOM 984 CG1 ILE B 17 8.753 3.981 -2.468 1.00 0.00 C ATOM 985 CG2 ILE B 17 9.151 2.173 -0.786 1.00 0.00 C ATOM 986 CD1 ILE B 17 8.202 5.390 -2.459 1.00 0.00 C ATOM 0 H ILE B 17 8.532 1.057 -2.902 1.00 0.00 H new ATOM 0 HA ILE B 17 6.341 1.836 -1.240 1.00 0.00 H new ATOM 0 HB ILE B 17 7.637 3.694 -0.672 1.00 0.00 H new ATOM 0 HG12 ILE B 17 9.827 4.018 -2.283 1.00 0.00 H new ATOM 0 HG13 ILE B 17 8.615 3.552 -3.460 1.00 0.00 H new ATOM 0 HG21 ILE B 17 9.934 2.794 -0.351 1.00 0.00 H new ATOM 0 HG22 ILE B 17 8.690 1.569 -0.004 1.00 0.00 H new ATOM 0 HG23 ILE B 17 9.586 1.518 -1.541 1.00 0.00 H new ATOM 0 HD11 ILE B 17 8.711 5.984 -3.218 1.00 0.00 H new ATOM 0 HD12 ILE B 17 7.134 5.364 -2.674 1.00 0.00 H new ATOM 0 HD13 ILE B 17 8.364 5.838 -1.479 1.00 0.00 H new ATOM 998 N GLU B 18 6.545 3.032 -4.284 1.00 0.00 N ATOM 999 CA GLU B 18 5.817 3.767 -5.311 1.00 0.00 C ATOM 1000 C GLU B 18 4.551 3.017 -5.706 1.00 0.00 C ATOM 1001 O GLU B 18 3.476 3.608 -5.824 1.00 0.00 O ATOM 1002 CB GLU B 18 6.701 3.988 -6.539 1.00 0.00 C ATOM 1003 CG GLU B 18 6.396 5.277 -7.284 1.00 0.00 C ATOM 1004 CD GLU B 18 7.408 6.370 -6.999 1.00 0.00 C ATOM 1005 OE1 GLU B 18 8.618 6.059 -6.946 1.00 0.00 O ATOM 1006 OE2 GLU B 18 6.993 7.534 -6.827 1.00 0.00 O ATOM 0 H GLU B 18 7.383 2.557 -4.619 1.00 0.00 H new ATOM 0 HA GLU B 18 5.536 4.738 -4.903 1.00 0.00 H new ATOM 0 HB2 GLU B 18 7.746 3.997 -6.228 1.00 0.00 H new ATOM 0 HB3 GLU B 18 6.579 3.146 -7.221 1.00 0.00 H new ATOM 0 HG2 GLU B 18 6.375 5.077 -8.355 1.00 0.00 H new ATOM 0 HG3 GLU B 18 5.402 5.626 -7.006 1.00 0.00 H new ATOM 1013 N ARG B 19 4.683 1.709 -5.900 1.00 0.00 N ATOM 1014 CA ARG B 19 3.547 0.876 -6.271 1.00 0.00 C ATOM 1015 C ARG B 19 2.576 0.748 -5.103 1.00 0.00 C ATOM 1016 O ARG B 19 1.386 0.500 -5.297 1.00 0.00 O ATOM 1017 CB ARG B 19 4.022 -0.509 -6.714 1.00 0.00 C ATOM 1018 CG ARG B 19 3.014 -1.250 -7.577 1.00 0.00 C ATOM 1019 CD ARG B 19 3.323 -1.089 -9.057 1.00 0.00 C ATOM 1020 NE ARG B 19 2.867 0.198 -9.574 1.00 0.00 N ATOM 1021 CZ ARG B 19 1.586 0.525 -9.709 1.00 0.00 C ATOM 1022 NH1 ARG B 19 0.639 -0.339 -9.365 1.00 0.00 N ATOM 1023 NH2 ARG B 19 1.249 1.715 -10.187 1.00 0.00 N ATOM 0 H ARG B 19 5.564 1.204 -5.806 1.00 0.00 H new ATOM 0 HA ARG B 19 3.030 1.352 -7.105 1.00 0.00 H new ATOM 0 HB2 ARG B 19 4.955 -0.404 -7.268 1.00 0.00 H new ATOM 0 HB3 ARG B 19 4.242 -1.108 -5.831 1.00 0.00 H new ATOM 0 HG2 ARG B 19 3.019 -2.308 -7.316 1.00 0.00 H new ATOM 0 HG3 ARG B 19 2.011 -0.875 -7.371 1.00 0.00 H new ATOM 0 HD2 ARG B 19 4.397 -1.183 -9.215 1.00 0.00 H new ATOM 0 HD3 ARG B 19 2.846 -1.894 -9.617 1.00 0.00 H new ATOM 0 HE ARG B 19 3.571 0.884 -9.847 1.00 0.00 H new ATOM 0 HH11 ARG B 19 0.894 -1.255 -8.996 1.00 0.00 H new ATOM 0 HH12 ARG B 19 -0.344 -0.087 -9.469 1.00 0.00 H new ATOM 0 HH21 ARG B 19 1.974 2.382 -10.452 1.00 0.00 H new ATOM 0 HH22 ARG B 19 0.265 1.963 -10.290 1.00 0.00 H new ATOM 1037 N LEU B 20 3.089 0.930 -3.889 1.00 0.00 N ATOM 1038 CA LEU B 20 2.263 0.848 -2.697 1.00 0.00 C ATOM 1039 C LEU B 20 1.345 2.059 -2.612 1.00 0.00 C ATOM 1040 O LEU B 20 0.163 1.931 -2.300 1.00 0.00 O ATOM 1041 CB LEU B 20 3.138 0.756 -1.444 1.00 0.00 C ATOM 1042 CG LEU B 20 3.304 -0.653 -0.868 1.00 0.00 C ATOM 1043 CD1 LEU B 20 2.070 -1.052 -0.075 1.00 0.00 C ATOM 1044 CD2 LEU B 20 3.576 -1.658 -1.977 1.00 0.00 C ATOM 0 H LEU B 20 4.072 1.135 -3.709 1.00 0.00 H new ATOM 0 HA LEU B 20 1.652 -0.053 -2.758 1.00 0.00 H new ATOM 0 HB2 LEU B 20 4.125 1.154 -1.679 1.00 0.00 H new ATOM 0 HB3 LEU B 20 2.711 1.398 -0.674 1.00 0.00 H new ATOM 0 HG LEU B 20 4.160 -0.650 -0.194 1.00 0.00 H new ATOM 0 HD11 LEU B 20 2.205 -2.056 0.327 1.00 0.00 H new ATOM 0 HD12 LEU B 20 1.922 -0.349 0.745 1.00 0.00 H new ATOM 0 HD13 LEU B 20 1.197 -1.037 -0.728 1.00 0.00 H new ATOM 0 HD21 LEU B 20 3.691 -2.653 -1.546 1.00 0.00 H new ATOM 0 HD22 LEU B 20 2.742 -1.660 -2.679 1.00 0.00 H new ATOM 0 HD23 LEU B 20 4.491 -1.382 -2.502 1.00 0.00 H new ATOM 1056 N GLN B 21 1.896 3.233 -2.908 1.00 0.00 N ATOM 1057 CA GLN B 21 1.118 4.466 -2.880 1.00 0.00 C ATOM 1058 C GLN B 21 -0.033 4.392 -3.877 1.00 0.00 C ATOM 1059 O GLN B 21 -1.187 4.657 -3.535 1.00 0.00 O ATOM 1060 CB GLN B 21 2.011 5.667 -3.200 1.00 0.00 C ATOM 1061 CG GLN B 21 1.714 6.889 -2.349 1.00 0.00 C ATOM 1062 CD GLN B 21 1.256 8.077 -3.174 1.00 0.00 C ATOM 1063 OE1 GLN B 21 0.066 8.388 -3.229 1.00 0.00 O ATOM 1064 NE2 GLN B 21 2.202 8.747 -3.822 1.00 0.00 N ATOM 0 H GLN B 21 2.874 3.356 -3.169 1.00 0.00 H new ATOM 0 HA GLN B 21 0.707 4.590 -1.878 1.00 0.00 H new ATOM 0 HB2 GLN B 21 3.054 5.382 -3.060 1.00 0.00 H new ATOM 0 HB3 GLN B 21 1.891 5.929 -4.251 1.00 0.00 H new ATOM 0 HG2 GLN B 21 0.944 6.640 -1.619 1.00 0.00 H new ATOM 0 HG3 GLN B 21 2.608 7.163 -1.789 1.00 0.00 H new ATOM 0 HE21 GLN B 21 3.176 8.454 -3.748 1.00 0.00 H new ATOM 0 HE22 GLN B 21 1.954 9.555 -4.394 1.00 0.00 H new ATOM 1073 N LYS B 22 0.288 4.017 -5.113 1.00 0.00 N ATOM 1074 CA LYS B 22 -0.720 3.898 -6.158 1.00 0.00 C ATOM 1075 C LYS B 22 -1.722 2.800 -5.816 1.00 0.00 C ATOM 1076 O LYS B 22 -2.865 2.824 -6.270 1.00 0.00 O ATOM 1077 CB LYS B 22 -0.058 3.601 -7.504 1.00 0.00 C ATOM 1078 CG LYS B 22 0.028 4.811 -8.420 1.00 0.00 C ATOM 1079 CD LYS B 22 0.997 5.850 -7.881 1.00 0.00 C ATOM 1080 CE LYS B 22 0.263 6.992 -7.197 1.00 0.00 C ATOM 1081 NZ LYS B 22 0.285 8.236 -8.016 1.00 0.00 N ATOM 0 H LYS B 22 1.236 3.791 -5.413 1.00 0.00 H new ATOM 0 HA LYS B 22 -1.253 4.846 -6.228 1.00 0.00 H new ATOM 0 HB2 LYS B 22 0.947 3.217 -7.328 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -0.617 2.813 -8.008 1.00 0.00 H new ATOM 0 HG2 LYS B 22 0.347 4.495 -9.413 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -0.961 5.256 -8.530 1.00 0.00 H new ATOM 0 HD2 LYS B 22 1.681 5.380 -7.174 1.00 0.00 H new ATOM 0 HD3 LYS B 22 1.603 6.242 -8.698 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -0.770 6.699 -7.010 1.00 0.00 H new ATOM 0 HE3 LYS B 22 0.720 7.188 -6.227 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -0.226 8.991 -7.515 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 1.270 8.530 -8.174 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -0.174 8.057 -8.932 1.00 0.00 H new ATOM 1095 N GLU B 23 -1.282 1.837 -5.010 1.00 0.00 N ATOM 1096 CA GLU B 23 -2.138 0.730 -4.604 1.00 0.00 C ATOM 1097 C GLU B 23 -3.158 1.182 -3.563 1.00 0.00 C ATOM 1098 O GLU B 23 -4.277 0.669 -3.513 1.00 0.00 O ATOM 1099 CB GLU B 23 -1.294 -0.416 -4.043 1.00 0.00 C ATOM 1100 CG GLU B 23 -2.120 -1.563 -3.483 1.00 0.00 C ATOM 1101 CD GLU B 23 -3.238 -1.985 -4.417 1.00 0.00 C ATOM 1102 OE1 GLU B 23 -2.934 -2.543 -5.492 1.00 0.00 O ATOM 1103 OE2 GLU B 23 -4.416 -1.759 -4.071 1.00 0.00 O ATOM 0 H GLU B 23 -0.338 1.803 -4.626 1.00 0.00 H new ATOM 0 HA GLU B 23 -2.676 0.379 -5.485 1.00 0.00 H new ATOM 0 HB2 GLU B 23 -0.645 -0.798 -4.831 1.00 0.00 H new ATOM 0 HB3 GLU B 23 -0.646 -0.028 -3.257 1.00 0.00 H new ATOM 0 HG2 GLU B 23 -1.469 -2.416 -3.293 1.00 0.00 H new ATOM 0 HG3 GLU B 23 -2.545 -1.266 -2.524 1.00 0.00 H new ATOM 1110 N ILE B 24 -2.769 2.148 -2.735 1.00 0.00 N ATOM 1111 CA ILE B 24 -3.662 2.663 -1.702 1.00 0.00 C ATOM 1112 C ILE B 24 -4.801 3.456 -2.343 1.00 0.00 C ATOM 1113 O ILE B 24 -5.962 3.329 -1.952 1.00 0.00 O ATOM 1114 CB ILE B 24 -2.902 3.524 -0.636 1.00 0.00 C ATOM 1115 CG1 ILE B 24 -2.943 5.027 -0.951 1.00 0.00 C ATOM 1116 CG2 ILE B 24 -1.457 3.066 -0.502 1.00 0.00 C ATOM 1117 CD1 ILE B 24 -4.242 5.686 -0.539 1.00 0.00 C ATOM 0 H ILE B 24 -1.849 2.587 -2.759 1.00 0.00 H new ATOM 0 HA ILE B 24 -4.082 1.810 -1.169 1.00 0.00 H new ATOM 0 HB ILE B 24 -3.422 3.372 0.310 1.00 0.00 H new ATOM 0 HG12 ILE B 24 -2.115 5.521 -0.443 1.00 0.00 H new ATOM 0 HG13 ILE B 24 -2.793 5.172 -2.021 1.00 0.00 H new ATOM 0 HG21 ILE B 24 -0.949 3.678 0.243 1.00 0.00 H new ATOM 0 HG22 ILE B 24 -1.434 2.022 -0.191 1.00 0.00 H new ATOM 0 HG23 ILE B 24 -0.952 3.170 -1.462 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -4.207 6.746 -0.789 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -5.072 5.216 -1.067 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -4.384 5.571 0.536 1.00 0.00 H new ATOM 1129 N GLU B 25 -4.453 4.270 -3.338 1.00 0.00 N ATOM 1130 CA GLU B 25 -5.439 5.078 -4.044 1.00 0.00 C ATOM 1131 C GLU B 25 -6.444 4.186 -4.761 1.00 0.00 C ATOM 1132 O GLU B 25 -7.651 4.427 -4.712 1.00 0.00 O ATOM 1133 CB GLU B 25 -4.750 6.002 -5.049 1.00 0.00 C ATOM 1134 CG GLU B 25 -5.659 7.086 -5.603 1.00 0.00 C ATOM 1135 CD GLU B 25 -5.310 8.465 -5.079 1.00 0.00 C ATOM 1136 OE1 GLU B 25 -5.356 8.660 -3.845 1.00 0.00 O ATOM 1137 OE2 GLU B 25 -4.992 9.350 -5.900 1.00 0.00 O ATOM 0 H GLU B 25 -3.496 4.386 -3.671 1.00 0.00 H new ATOM 0 HA GLU B 25 -5.970 5.687 -3.313 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -3.891 6.471 -4.569 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -4.366 5.404 -5.876 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -5.594 7.088 -6.691 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -6.693 6.855 -5.346 1.00 0.00 H new ATOM 1144 N ARG B 26 -5.938 3.148 -5.418 1.00 0.00 N ATOM 1145 CA ARG B 26 -6.793 2.211 -6.136 1.00 0.00 C ATOM 1146 C ARG B 26 -7.800 1.578 -5.184 1.00 0.00 C ATOM 1147 O ARG B 26 -8.955 1.352 -5.543 1.00 0.00 O ATOM 1148 CB ARG B 26 -5.950 1.125 -6.807 1.00 0.00 C ATOM 1149 CG ARG B 26 -5.717 1.365 -8.290 1.00 0.00 C ATOM 1150 CD ARG B 26 -4.932 0.227 -8.922 1.00 0.00 C ATOM 1151 NE ARG B 26 -5.513 -0.198 -10.192 1.00 0.00 N ATOM 1152 CZ ARG B 26 -4.860 -0.927 -11.092 1.00 0.00 C ATOM 1153 NH1 ARG B 26 -3.611 -1.309 -10.860 1.00 0.00 N ATOM 1154 NH2 ARG B 26 -5.457 -1.275 -12.223 1.00 0.00 N ATOM 0 H ARG B 26 -4.942 2.935 -5.468 1.00 0.00 H new ATOM 0 HA ARG B 26 -7.334 2.759 -6.907 1.00 0.00 H new ATOM 0 HB2 ARG B 26 -4.986 1.061 -6.302 1.00 0.00 H new ATOM 0 HB3 ARG B 26 -6.443 0.162 -6.676 1.00 0.00 H new ATOM 0 HG2 ARG B 26 -6.676 1.473 -8.797 1.00 0.00 H new ATOM 0 HG3 ARG B 26 -5.177 2.302 -8.428 1.00 0.00 H new ATOM 0 HD2 ARG B 26 -3.901 0.543 -9.082 1.00 0.00 H new ATOM 0 HD3 ARG B 26 -4.903 -0.619 -8.235 1.00 0.00 H new ATOM 0 HE ARG B 26 -6.472 0.079 -10.400 1.00 0.00 H new ATOM 0 HH11 ARG B 26 -3.150 -1.044 -9.990 1.00 0.00 H new ATOM 0 HH12 ARG B 26 -3.112 -1.868 -11.552 1.00 0.00 H new ATOM 0 HH21 ARG B 26 -6.418 -0.984 -12.403 1.00 0.00 H new ATOM 0 HH22 ARG B 26 -4.956 -1.834 -12.913 1.00 0.00 H new ATOM 1168 N HIS B 27 -7.353 1.303 -3.962 1.00 0.00 N ATOM 1169 CA HIS B 27 -8.216 0.708 -2.953 1.00 0.00 C ATOM 1170 C HIS B 27 -9.285 1.702 -2.518 1.00 0.00 C ATOM 1171 O HIS B 27 -10.383 1.316 -2.119 1.00 0.00 O ATOM 1172 CB HIS B 27 -7.394 0.261 -1.743 1.00 0.00 C ATOM 1173 CG HIS B 27 -7.238 -1.225 -1.642 1.00 0.00 C ATOM 1174 ND1 HIS B 27 -6.131 -2.005 -1.678 1.00 0.00 N flip ATOM 1175 CD2 HIS B 27 -8.306 -2.085 -1.484 1.00 0.00 C flip ATOM 1176 CE1 HIS B 27 -6.548 -3.307 -1.541 1.00 0.00 C flip ATOM 1177 NE2 HIS B 27 -7.861 -3.329 -1.424 1.00 0.00 N flip ATOM 0 H HIS B 27 -6.399 1.483 -3.649 1.00 0.00 H new ATOM 0 HA HIS B 27 -8.703 -0.165 -3.388 1.00 0.00 H new ATOM 0 HB2 HIS B 27 -6.406 0.719 -1.796 1.00 0.00 H new ATOM 0 HB3 HIS B 27 -7.869 0.631 -0.834 1.00 0.00 H new ATOM 0 HD2 HIS B 27 -9.343 -1.789 -1.419 1.00 0.00 H new ATOM 0 HE1 HIS B 27 -5.903 -4.174 -1.531 1.00 0.00 H new ATOM 0 HE2 HIS B 27 -8.436 -4.163 -1.307 1.00 0.00 H new ATOM 1186 N LYS B 28 -8.953 2.988 -2.601 1.00 0.00 N ATOM 1187 CA LYS B 28 -9.882 4.047 -2.222 1.00 0.00 C ATOM 1188 C LYS B 28 -10.994 4.183 -3.255 1.00 0.00 C ATOM 1189 O LYS B 28 -12.111 4.586 -2.931 1.00 0.00 O ATOM 1190 CB LYS B 28 -9.140 5.376 -2.075 1.00 0.00 C ATOM 1191 CG LYS B 28 -9.997 6.490 -1.496 1.00 0.00 C ATOM 1192 CD LYS B 28 -9.512 7.858 -1.948 1.00 0.00 C ATOM 1193 CE LYS B 28 -10.402 8.434 -3.036 1.00 0.00 C ATOM 1194 NZ LYS B 28 -10.463 9.920 -2.976 1.00 0.00 N ATOM 0 H LYS B 28 -8.046 3.321 -2.928 1.00 0.00 H new ATOM 0 HA LYS B 28 -10.329 3.782 -1.264 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -8.270 5.228 -1.435 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -8.768 5.685 -3.052 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -11.033 6.350 -1.803 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -9.977 6.437 -0.407 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -9.491 8.537 -1.096 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -8.490 7.779 -2.317 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -10.028 8.125 -4.012 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -11.408 8.025 -2.936 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -11.080 10.273 -3.735 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -10.844 10.215 -2.054 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -9.507 10.312 -3.097 1.00 0.00 H new ATOM 1208 N GLN B 29 -10.682 3.841 -4.501 1.00 0.00 N ATOM 1209 CA GLN B 29 -11.655 3.922 -5.582 1.00 0.00 C ATOM 1210 C GLN B 29 -12.629 2.750 -5.525 1.00 0.00 C ATOM 1211 O GLN B 29 -13.812 2.897 -5.833 1.00 0.00 O ATOM 1212 CB GLN B 29 -10.945 3.946 -6.936 1.00 0.00 C ATOM 1213 CG GLN B 29 -11.717 4.686 -8.017 1.00 0.00 C ATOM 1214 CD GLN B 29 -11.091 6.021 -8.370 1.00 0.00 C ATOM 1215 OE1 GLN B 29 -10.295 6.119 -9.303 1.00 0.00 O ATOM 1216 NE2 GLN B 29 -11.450 7.059 -7.622 1.00 0.00 N ATOM 0 H GLN B 29 -9.762 3.505 -4.786 1.00 0.00 H new ATOM 0 HA GLN B 29 -12.219 4.847 -5.461 1.00 0.00 H new ATOM 0 HB2 GLN B 29 -9.967 4.413 -6.816 1.00 0.00 H new ATOM 0 HB3 GLN B 29 -10.771 2.921 -7.263 1.00 0.00 H new ATOM 0 HG2 GLN B 29 -11.768 4.065 -8.911 1.00 0.00 H new ATOM 0 HG3 GLN B 29 -12.742 4.847 -7.681 1.00 0.00 H new ATOM 0 HE21 GLN B 29 -12.114 6.932 -6.858 1.00 0.00 H new ATOM 0 HE22 GLN B 29 -11.062 7.983 -7.812 1.00 0.00 H new ATOM 1225 N SER B 30 -12.124 1.586 -5.130 1.00 0.00 N ATOM 1226 CA SER B 30 -12.951 0.388 -5.033 1.00 0.00 C ATOM 1227 C SER B 30 -13.848 0.445 -3.801 1.00 0.00 C ATOM 1228 O SER B 30 -14.970 -0.063 -3.815 1.00 0.00 O ATOM 1229 CB SER B 30 -12.071 -0.863 -4.979 1.00 0.00 C ATOM 1230 OG SER B 30 -11.884 -1.410 -6.273 1.00 0.00 O ATOM 0 H SER B 30 -11.147 1.446 -4.872 1.00 0.00 H new ATOM 0 HA SER B 30 -13.583 0.341 -5.920 1.00 0.00 H new ATOM 0 HB2 SER B 30 -11.104 -0.613 -4.543 1.00 0.00 H new ATOM 0 HB3 SER B 30 -12.531 -1.607 -4.329 1.00 0.00 H new ATOM 0 HG SER B 30 -11.317 -2.207 -6.212 1.00 0.00 H new ATOM 1236 N ILE B 31 -13.349 1.065 -2.738 1.00 0.00 N ATOM 1237 CA ILE B 31 -14.108 1.188 -1.499 1.00 0.00 C ATOM 1238 C ILE B 31 -15.175 2.269 -1.619 1.00 0.00 C ATOM 1239 O ILE B 31 -16.240 2.176 -1.006 1.00 0.00 O ATOM 1240 CB ILE B 31 -13.191 1.509 -0.302 1.00 0.00 C ATOM 1241 CG1 ILE B 31 -14.011 1.488 1.009 1.00 0.00 C ATOM 1242 CG2 ILE B 31 -12.469 2.836 -0.529 1.00 0.00 C ATOM 1243 CD1 ILE B 31 -14.233 2.836 1.676 1.00 0.00 C ATOM 0 H ILE B 31 -12.422 1.490 -2.709 1.00 0.00 H new ATOM 0 HA ILE B 31 -14.588 0.225 -1.323 1.00 0.00 H new ATOM 0 HB ILE B 31 -12.420 0.744 -0.211 1.00 0.00 H new ATOM 0 HG12 ILE B 31 -14.984 1.044 0.799 1.00 0.00 H new ATOM 0 HG13 ILE B 31 -13.508 0.832 1.719 1.00 0.00 H new ATOM 0 HG21 ILE B 31 -11.825 3.050 0.324 1.00 0.00 H new ATOM 0 HG22 ILE B 31 -11.864 2.771 -1.433 1.00 0.00 H new ATOM 0 HG23 ILE B 31 -13.202 3.635 -0.640 1.00 0.00 H new ATOM 0 HD11 ILE B 31 -14.819 2.700 2.585 1.00 0.00 H new ATOM 0 HD12 ILE B 31 -13.270 3.280 1.928 1.00 0.00 H new ATOM 0 HD13 ILE B 31 -14.769 3.496 0.994 1.00 0.00 H new