USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 473 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.158 X(o=-0.16,f=-0.0022) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 THR OG1 : rot -62:sc= 0.245 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -52:sc= 0.182 USER MOD Single : A 35 CYS SG : rot 180:sc= -0.0151 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.677 K(o=-0.68,f=-7!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot 77:sc= 0.758 USER MOD Single : A 60 GLN : amide:sc= -4.58! C(o=-4.6!,f=-7.8!) USER MOD Single : A 62 HIS : no HE2:sc= -11! C(o=-11!,f=-14!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 176 N CYS A 12 -0.929 -9.100 -5.910 1.00 0.00 N ATOM 177 CA CYS A 12 -0.161 -9.402 -7.116 1.00 0.00 C ATOM 178 C CYS A 12 0.904 -10.452 -6.820 1.00 0.00 C ATOM 179 O CYS A 12 1.037 -10.923 -5.691 1.00 0.00 O ATOM 180 CB CYS A 12 0.539 -8.148 -7.640 1.00 0.00 C ATOM 181 SG CYS A 12 -0.690 -6.898 -8.097 1.00 0.00 S ATOM 0 HA CYS A 12 -0.859 -9.776 -7.865 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.209 -7.750 -6.878 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.154 -8.399 -8.505 1.00 0.00 H new ATOM 186 N PHE A 13 1.672 -10.796 -7.850 1.00 0.00 N ATOM 187 CA PHE A 13 2.742 -11.775 -7.696 1.00 0.00 C ATOM 188 C PHE A 13 4.070 -11.049 -7.517 1.00 0.00 C ATOM 189 O PHE A 13 4.860 -11.368 -6.629 1.00 0.00 O ATOM 190 CB PHE A 13 2.830 -12.681 -8.929 1.00 0.00 C ATOM 191 CG PHE A 13 3.207 -14.082 -8.505 1.00 0.00 C ATOM 192 CD1 PHE A 13 2.297 -14.863 -7.784 1.00 0.00 C ATOM 193 CD2 PHE A 13 4.466 -14.597 -8.833 1.00 0.00 C ATOM 194 CE1 PHE A 13 2.646 -16.160 -7.390 1.00 0.00 C ATOM 195 CE2 PHE A 13 4.816 -15.895 -8.439 1.00 0.00 C ATOM 196 CZ PHE A 13 3.906 -16.676 -7.718 1.00 0.00 C ATOM 0 H PHE A 13 1.575 -10.415 -8.791 1.00 0.00 H new ATOM 0 HA PHE A 13 2.527 -12.389 -6.821 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.874 -12.694 -9.452 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.570 -12.290 -9.627 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.325 -14.465 -7.531 1.00 0.00 H new ATOM 0 HD2 PHE A 13 5.168 -13.994 -9.390 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.944 -16.763 -6.833 1.00 0.00 H new ATOM 0 HE2 PHE A 13 5.788 -16.293 -8.692 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.175 -17.677 -7.414 1.00 0.00 H new ATOM 206 N SER A 14 4.292 -10.056 -8.372 1.00 0.00 N ATOM 207 CA SER A 14 5.514 -9.265 -8.313 1.00 0.00 C ATOM 208 C SER A 14 5.199 -7.869 -7.788 1.00 0.00 C ATOM 209 O SER A 14 4.440 -7.118 -8.401 1.00 0.00 O ATOM 210 CB SER A 14 6.146 -9.151 -9.700 1.00 0.00 C ATOM 211 OG SER A 14 7.561 -9.116 -9.570 1.00 0.00 O ATOM 0 H SER A 14 3.644 -9.781 -9.111 1.00 0.00 H new ATOM 0 HA SER A 14 6.216 -9.762 -7.643 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.847 -9.997 -10.319 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.793 -8.249 -10.200 1.00 0.00 H new ATOM 0 HG SER A 14 7.969 -9.045 -10.458 1.00 0.00 H new ATOM 217 N PHE A 15 5.779 -7.532 -6.641 1.00 0.00 N ATOM 218 CA PHE A 15 5.537 -6.224 -6.037 1.00 0.00 C ATOM 219 C PHE A 15 6.591 -5.214 -6.471 1.00 0.00 C ATOM 220 O PHE A 15 7.491 -5.525 -7.251 1.00 0.00 O ATOM 221 CB PHE A 15 5.551 -6.332 -4.506 1.00 0.00 C ATOM 222 CG PHE A 15 4.380 -7.162 -3.978 1.00 0.00 C ATOM 223 CD1 PHE A 15 3.386 -7.684 -4.833 1.00 0.00 C ATOM 224 CD2 PHE A 15 4.302 -7.408 -2.603 1.00 0.00 C ATOM 225 CE1 PHE A 15 2.333 -8.439 -4.306 1.00 0.00 C ATOM 226 CE2 PHE A 15 3.246 -8.165 -2.079 1.00 0.00 C ATOM 227 CZ PHE A 15 2.262 -8.680 -2.930 1.00 0.00 C ATOM 0 H PHE A 15 6.412 -8.136 -6.116 1.00 0.00 H new ATOM 0 HA PHE A 15 4.558 -5.883 -6.375 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.489 -6.783 -4.183 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.512 -5.333 -4.072 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.438 -7.500 -5.896 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.059 -7.013 -1.942 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.573 -8.837 -4.963 1.00 0.00 H new ATOM 0 HE2 PHE A 15 3.191 -8.351 -1.017 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.448 -9.263 -2.525 1.00 0.00 H new ATOM 237 N ALA A 16 6.460 -3.996 -5.952 1.00 0.00 N ATOM 238 CA ALA A 16 7.398 -2.927 -6.282 1.00 0.00 C ATOM 239 C ALA A 16 8.573 -2.924 -5.303 1.00 0.00 C ATOM 240 O ALA A 16 8.894 -1.904 -4.690 1.00 0.00 O ATOM 241 CB ALA A 16 6.690 -1.569 -6.229 1.00 0.00 C ATOM 0 H ALA A 16 5.719 -3.726 -5.306 1.00 0.00 H new ATOM 0 HA ALA A 16 7.774 -3.102 -7.290 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.399 -0.779 -6.477 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.869 -1.558 -6.946 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.297 -1.402 -5.226 1.00 0.00 H new ATOM 247 N GLU A 17 9.214 -4.081 -5.162 1.00 0.00 N ATOM 248 CA GLU A 17 10.353 -4.199 -4.256 1.00 0.00 C ATOM 249 C GLU A 17 11.666 -4.113 -5.027 1.00 0.00 C ATOM 250 O GLU A 17 12.671 -4.716 -4.646 1.00 0.00 O ATOM 251 CB GLU A 17 10.298 -5.528 -3.504 1.00 0.00 C ATOM 252 CG GLU A 17 10.236 -6.684 -4.503 1.00 0.00 C ATOM 253 CD GLU A 17 10.753 -7.957 -3.841 1.00 0.00 C ATOM 254 OE1 GLU A 17 10.391 -8.197 -2.700 1.00 0.00 O ATOM 255 OE2 GLU A 17 11.507 -8.670 -4.482 1.00 0.00 O ATOM 0 H GLU A 17 8.969 -4.939 -5.656 1.00 0.00 H new ATOM 0 HA GLU A 17 10.303 -3.376 -3.544 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.176 -5.633 -2.866 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.425 -5.552 -2.851 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.211 -6.829 -4.844 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.835 -6.450 -5.383 1.00 0.00 H new ATOM 262 N GLN A 18 11.645 -3.353 -6.115 1.00 0.00 N ATOM 263 CA GLN A 18 12.837 -3.183 -6.942 1.00 0.00 C ATOM 264 C GLN A 18 13.357 -1.751 -6.824 1.00 0.00 C ATOM 265 O GLN A 18 13.717 -1.120 -7.819 1.00 0.00 O ATOM 266 CB GLN A 18 12.517 -3.490 -8.408 1.00 0.00 C ATOM 267 CG GLN A 18 11.335 -2.634 -8.863 1.00 0.00 C ATOM 268 CD GLN A 18 11.202 -2.712 -10.381 1.00 0.00 C ATOM 269 OE1 GLN A 18 10.133 -3.030 -10.902 1.00 0.00 O ATOM 270 NE2 GLN A 18 12.236 -2.439 -11.129 1.00 0.00 N ATOM 0 H GLN A 18 10.823 -2.847 -6.445 1.00 0.00 H new ATOM 0 HA GLN A 18 13.602 -3.876 -6.591 1.00 0.00 H new ATOM 0 HB2 GLN A 18 13.388 -3.287 -9.031 1.00 0.00 H new ATOM 0 HB3 GLN A 18 12.280 -4.547 -8.526 1.00 0.00 H new ATOM 0 HG2 GLN A 18 10.417 -2.982 -8.389 1.00 0.00 H new ATOM 0 HG3 GLN A 18 11.482 -1.599 -8.553 1.00 0.00 H new ATOM 0 HE21 GLN A 18 13.122 -2.175 -10.698 1.00 0.00 H new ATOM 0 HE22 GLN A 18 12.158 -2.489 -12.145 1.00 0.00 H new ATOM 279 N GLU A 19 13.385 -1.250 -5.583 1.00 0.00 N ATOM 280 CA GLU A 19 13.856 0.114 -5.289 1.00 0.00 C ATOM 281 C GLU A 19 13.348 1.130 -6.318 1.00 0.00 C ATOM 282 O GLU A 19 14.093 1.993 -6.787 1.00 0.00 O ATOM 283 CB GLU A 19 15.390 0.159 -5.235 1.00 0.00 C ATOM 284 CG GLU A 19 15.978 -0.275 -6.580 1.00 0.00 C ATOM 285 CD GLU A 19 17.463 0.068 -6.621 1.00 0.00 C ATOM 286 OE1 GLU A 19 17.786 1.231 -6.448 1.00 0.00 O ATOM 287 OE2 GLU A 19 18.254 -0.839 -6.824 1.00 0.00 O ATOM 0 H GLU A 19 13.085 -1.771 -4.759 1.00 0.00 H new ATOM 0 HA GLU A 19 13.451 0.387 -4.315 1.00 0.00 H new ATOM 0 HB2 GLU A 19 15.723 1.168 -4.992 1.00 0.00 H new ATOM 0 HB3 GLU A 19 15.753 -0.496 -4.443 1.00 0.00 H new ATOM 0 HG2 GLU A 19 15.838 -1.347 -6.721 1.00 0.00 H new ATOM 0 HG3 GLU A 19 15.456 0.225 -7.396 1.00 0.00 H new ATOM 294 N ILE A 20 12.067 1.015 -6.658 1.00 0.00 N ATOM 295 CA ILE A 20 11.463 1.925 -7.627 1.00 0.00 C ATOM 296 C ILE A 20 11.472 3.363 -7.073 1.00 0.00 C ATOM 297 O ILE A 20 11.093 3.580 -5.922 1.00 0.00 O ATOM 298 CB ILE A 20 10.020 1.488 -7.932 1.00 0.00 C ATOM 299 CG1 ILE A 20 9.398 2.430 -8.972 1.00 0.00 C ATOM 300 CG2 ILE A 20 9.182 1.516 -6.650 1.00 0.00 C ATOM 301 CD1 ILE A 20 8.028 1.896 -9.392 1.00 0.00 C ATOM 0 H ILE A 20 11.433 0.310 -6.282 1.00 0.00 H new ATOM 0 HA ILE A 20 12.043 1.896 -8.549 1.00 0.00 H new ATOM 0 HB ILE A 20 10.036 0.473 -8.328 1.00 0.00 H new ATOM 0 HG12 ILE A 20 9.297 3.432 -8.556 1.00 0.00 H new ATOM 0 HG13 ILE A 20 10.051 2.510 -9.841 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.162 1.205 -6.875 1.00 0.00 H new ATOM 0 HG22 ILE A 20 9.615 0.835 -5.917 1.00 0.00 H new ATOM 0 HG23 ILE A 20 9.172 2.528 -6.244 1.00 0.00 H new ATOM 0 HD11 ILE A 20 7.587 2.566 -10.130 1.00 0.00 H new ATOM 0 HD12 ILE A 20 8.142 0.902 -9.825 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.377 1.839 -8.520 1.00 0.00 H new ATOM 313 N PRO A 21 11.904 4.362 -7.867 1.00 0.00 N ATOM 314 CA PRO A 21 11.945 5.759 -7.401 1.00 0.00 C ATOM 315 C PRO A 21 10.615 6.484 -7.593 1.00 0.00 C ATOM 316 O PRO A 21 9.673 5.942 -8.172 1.00 0.00 O ATOM 317 CB PRO A 21 13.015 6.365 -8.301 1.00 0.00 C ATOM 318 CG PRO A 21 13.073 5.513 -9.565 1.00 0.00 C ATOM 319 CD PRO A 21 12.378 4.182 -9.259 1.00 0.00 C ATOM 0 HA PRO A 21 12.148 5.837 -6.333 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.773 7.399 -8.545 1.00 0.00 H new ATOM 0 HB3 PRO A 21 13.982 6.374 -7.798 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.579 6.022 -10.393 1.00 0.00 H new ATOM 0 HG3 PRO A 21 14.107 5.345 -9.866 1.00 0.00 H new ATOM 0 HD2 PRO A 21 11.552 3.992 -9.944 1.00 0.00 H new ATOM 0 HD3 PRO A 21 13.064 3.340 -9.345 1.00 0.00 H new ATOM 327 N LEU A 22 10.557 7.722 -7.110 1.00 0.00 N ATOM 328 CA LEU A 22 9.343 8.526 -7.241 1.00 0.00 C ATOM 329 C LEU A 22 9.163 8.993 -8.682 1.00 0.00 C ATOM 330 O LEU A 22 8.045 9.223 -9.134 1.00 0.00 O ATOM 331 CB LEU A 22 9.400 9.749 -6.321 1.00 0.00 C ATOM 332 CG LEU A 22 9.010 9.504 -4.860 1.00 0.00 C ATOM 333 CD1 LEU A 22 7.582 8.959 -4.796 1.00 0.00 C ATOM 334 CD2 LEU A 22 9.971 8.494 -4.230 1.00 0.00 C ATOM 0 H LEU A 22 11.327 8.188 -6.629 1.00 0.00 H new ATOM 0 HA LEU A 22 8.498 7.900 -6.954 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.413 10.151 -6.344 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.743 10.517 -6.729 1.00 0.00 H new ATOM 0 HG LEU A 22 9.066 10.444 -4.311 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.305 8.785 -3.756 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.896 9.682 -5.238 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.525 8.021 -5.348 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.689 8.323 -3.191 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.922 7.554 -4.779 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.988 8.885 -4.271 1.00 0.00 H new ATOM 346 N ARG A 23 10.272 9.123 -9.404 1.00 0.00 N ATOM 347 CA ARG A 23 10.205 9.554 -10.798 1.00 0.00 C ATOM 348 C ARG A 23 9.388 8.563 -11.636 1.00 0.00 C ATOM 349 O ARG A 23 8.926 8.896 -12.728 1.00 0.00 O ATOM 350 CB ARG A 23 11.610 9.665 -11.391 1.00 0.00 C ATOM 351 CG ARG A 23 11.621 10.741 -12.479 1.00 0.00 C ATOM 352 CD ARG A 23 13.067 11.094 -12.832 1.00 0.00 C ATOM 353 NE ARG A 23 13.819 11.458 -11.629 1.00 0.00 N ATOM 354 CZ ARG A 23 13.643 12.633 -11.007 1.00 0.00 C ATOM 355 NH1 ARG A 23 12.780 13.516 -11.450 1.00 0.00 N ATOM 356 NH2 ARG A 23 14.342 12.903 -9.938 1.00 0.00 N ATOM 0 H ARG A 23 11.213 8.940 -9.056 1.00 0.00 H new ATOM 0 HA ARG A 23 9.720 10.530 -10.821 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.327 9.916 -10.610 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.916 8.706 -11.810 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.096 10.383 -13.365 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.093 11.629 -12.132 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.544 10.246 -13.323 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.082 11.922 -13.541 1.00 0.00 H new ATOM 0 HE ARG A 23 14.498 10.797 -11.252 1.00 0.00 H new ATOM 0 HH11 ARG A 23 12.227 13.315 -12.283 1.00 0.00 H new ATOM 0 HH12 ARG A 23 12.662 14.404 -10.961 1.00 0.00 H new ATOM 0 HH21 ARG A 23 15.015 12.223 -9.583 1.00 0.00 H new ATOM 0 HH22 ARG A 23 14.216 13.794 -9.458 1.00 0.00 H new ATOM 370 N ALA A 24 9.215 7.343 -11.121 1.00 0.00 N ATOM 371 CA ALA A 24 8.455 6.322 -11.839 1.00 0.00 C ATOM 372 C ALA A 24 7.067 6.131 -11.222 1.00 0.00 C ATOM 373 O ALA A 24 6.140 5.667 -11.886 1.00 0.00 O ATOM 374 CB ALA A 24 9.200 4.985 -11.804 1.00 0.00 C ATOM 0 H ALA A 24 9.587 7.042 -10.220 1.00 0.00 H new ATOM 0 HA ALA A 24 8.343 6.658 -12.870 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.623 4.233 -12.342 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.176 5.100 -12.275 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.332 4.669 -10.769 1.00 0.00 H new ATOM 380 N ILE A 25 6.935 6.485 -9.944 1.00 0.00 N ATOM 381 CA ILE A 25 5.661 6.339 -9.249 1.00 0.00 C ATOM 382 C ILE A 25 4.984 7.700 -9.085 1.00 0.00 C ATOM 383 O ILE A 25 5.632 8.743 -9.125 1.00 0.00 O ATOM 384 CB ILE A 25 5.875 5.704 -7.870 1.00 0.00 C ATOM 385 CG1 ILE A 25 6.720 4.429 -8.018 1.00 0.00 C ATOM 386 CG2 ILE A 25 4.524 5.341 -7.255 1.00 0.00 C ATOM 387 CD1 ILE A 25 7.038 3.852 -6.635 1.00 0.00 C ATOM 0 H ILE A 25 7.688 6.871 -9.375 1.00 0.00 H new ATOM 0 HA ILE A 25 5.019 5.691 -9.846 1.00 0.00 H new ATOM 0 HB ILE A 25 6.391 6.415 -7.224 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.181 3.692 -8.614 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.645 4.655 -8.549 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.680 4.890 -6.275 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.919 6.241 -7.148 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.008 4.632 -7.903 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.637 2.948 -6.747 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.595 4.587 -6.053 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.109 3.610 -6.119 1.00 0.00 H new ATOM 399 N LEU A 26 3.669 7.674 -8.908 1.00 0.00 N ATOM 400 CA LEU A 26 2.900 8.906 -8.746 1.00 0.00 C ATOM 401 C LEU A 26 2.392 9.036 -7.318 1.00 0.00 C ATOM 402 O LEU A 26 2.619 10.042 -6.648 1.00 0.00 O ATOM 403 CB LEU A 26 1.707 8.916 -9.697 1.00 0.00 C ATOM 404 CG LEU A 26 2.041 9.307 -11.136 1.00 0.00 C ATOM 405 CD1 LEU A 26 1.070 8.617 -12.090 1.00 0.00 C ATOM 406 CD2 LEU A 26 1.919 10.825 -11.295 1.00 0.00 C ATOM 0 H LEU A 26 3.113 6.819 -8.873 1.00 0.00 H new ATOM 0 HA LEU A 26 3.558 9.744 -8.974 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.254 7.925 -9.700 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.958 9.608 -9.311 1.00 0.00 H new ATOM 0 HG LEU A 26 3.060 8.998 -11.368 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.308 8.896 -13.116 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.156 7.536 -11.978 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.051 8.925 -11.858 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.157 11.104 -12.321 1.00 0.00 H new ATOM 0 HD22 LEU A 26 0.900 11.134 -11.062 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.613 11.319 -10.615 1.00 0.00 H new ATOM 418 N CYS A 27 1.698 8.002 -6.868 1.00 0.00 N ATOM 419 CA CYS A 27 1.145 7.987 -5.514 1.00 0.00 C ATOM 420 C CYS A 27 0.982 6.549 -5.038 1.00 0.00 C ATOM 421 O CYS A 27 1.276 5.607 -5.774 1.00 0.00 O ATOM 422 CB CYS A 27 -0.217 8.687 -5.476 1.00 0.00 C ATOM 423 SG CYS A 27 -1.309 7.980 -6.738 1.00 0.00 S ATOM 0 H CYS A 27 1.502 7.163 -7.415 1.00 0.00 H new ATOM 0 HA CYS A 27 1.834 8.519 -4.858 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.666 8.574 -4.489 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.091 9.756 -5.649 1.00 0.00 H new ATOM 428 N TYR A 28 0.513 6.378 -3.800 1.00 0.00 N ATOM 429 CA TYR A 28 0.328 5.030 -3.266 1.00 0.00 C ATOM 430 C TYR A 28 -1.027 4.891 -2.560 1.00 0.00 C ATOM 431 O TYR A 28 -1.639 5.878 -2.154 1.00 0.00 O ATOM 432 CB TYR A 28 1.508 4.650 -2.339 1.00 0.00 C ATOM 433 CG TYR A 28 1.222 4.910 -0.868 1.00 0.00 C ATOM 434 CD1 TYR A 28 0.691 6.138 -0.455 1.00 0.00 C ATOM 435 CD2 TYR A 28 1.502 3.915 0.075 1.00 0.00 C ATOM 436 CE1 TYR A 28 0.440 6.369 0.903 1.00 0.00 C ATOM 437 CE2 TYR A 28 1.251 4.143 1.433 1.00 0.00 C ATOM 438 CZ TYR A 28 0.721 5.371 1.848 1.00 0.00 C ATOM 439 OH TYR A 28 0.473 5.600 3.186 1.00 0.00 O ATOM 0 H TYR A 28 0.261 7.135 -3.164 1.00 0.00 H new ATOM 0 HA TYR A 28 0.321 4.327 -4.099 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.744 3.595 -2.476 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.392 5.215 -2.636 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.475 6.906 -1.183 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.913 2.969 -0.246 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.030 7.316 1.223 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.466 3.373 2.159 1.00 0.00 H new ATOM 0 HH TYR A 28 0.722 4.807 3.705 1.00 0.00 H new ATOM 449 N ARG A 29 -1.475 3.646 -2.420 1.00 0.00 N ATOM 450 CA ARG A 29 -2.751 3.371 -1.760 1.00 0.00 C ATOM 451 C ARG A 29 -2.818 1.913 -1.312 1.00 0.00 C ATOM 452 O ARG A 29 -2.324 1.018 -1.995 1.00 0.00 O ATOM 453 CB ARG A 29 -3.920 3.658 -2.707 1.00 0.00 C ATOM 454 CG ARG A 29 -3.761 2.842 -4.000 1.00 0.00 C ATOM 455 CD ARG A 29 -4.836 1.751 -4.068 1.00 0.00 C ATOM 456 NE ARG A 29 -5.387 1.654 -5.422 1.00 0.00 N ATOM 457 CZ ARG A 29 -6.296 2.522 -5.885 1.00 0.00 C ATOM 458 NH1 ARG A 29 -6.732 3.512 -5.142 1.00 0.00 N ATOM 459 NH2 ARG A 29 -6.756 2.382 -7.098 1.00 0.00 N ATOM 0 H ARG A 29 -0.980 2.818 -2.751 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.824 4.022 -0.889 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -4.863 3.406 -2.221 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -3.957 4.722 -2.941 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.842 3.499 -4.866 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.770 2.390 -4.035 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.408 0.793 -3.774 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -5.634 1.974 -3.360 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.068 0.901 -6.032 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -6.378 3.631 -4.193 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -7.425 4.162 -5.514 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.423 1.617 -7.684 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -7.448 3.038 -7.460 1.00 0.00 H new ATOM 473 N ASN A 30 -3.440 1.684 -0.158 1.00 0.00 N ATOM 474 CA ASN A 30 -3.571 0.327 0.372 1.00 0.00 C ATOM 475 C ASN A 30 -4.549 -0.481 -0.476 1.00 0.00 C ATOM 476 O ASN A 30 -5.216 0.059 -1.359 1.00 0.00 O ATOM 477 CB ASN A 30 -4.077 0.363 1.816 1.00 0.00 C ATOM 478 CG ASN A 30 -2.905 0.591 2.761 1.00 0.00 C ATOM 479 OD1 ASN A 30 -2.677 1.711 3.219 1.00 0.00 O ATOM 480 ND2 ASN A 30 -2.138 -0.413 3.086 1.00 0.00 N ATOM 0 H ASN A 30 -3.857 2.411 0.423 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.588 -0.143 0.344 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -4.813 1.158 1.935 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -4.578 -0.574 2.060 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -1.351 -0.270 3.719 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.325 -1.341 2.708 1.00 0.00 H new ATOM 487 N THR A 31 -4.630 -1.783 -0.201 1.00 0.00 N ATOM 488 CA THR A 31 -5.538 -2.646 -0.955 1.00 0.00 C ATOM 489 C THR A 31 -6.187 -3.688 -0.041 1.00 0.00 C ATOM 490 O THR A 31 -6.053 -4.895 -0.249 1.00 0.00 O ATOM 491 CB THR A 31 -4.788 -3.350 -2.097 1.00 0.00 C ATOM 492 OG1 THR A 31 -5.706 -4.128 -2.851 1.00 0.00 O ATOM 493 CG2 THR A 31 -3.686 -4.259 -1.539 1.00 0.00 C ATOM 0 H THR A 31 -4.089 -2.256 0.523 1.00 0.00 H new ATOM 0 HA THR A 31 -6.322 -2.018 -1.378 1.00 0.00 H new ATOM 0 HB THR A 31 -4.328 -2.595 -2.734 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.101 -4.816 -2.276 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.166 -4.749 -2.363 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.977 -3.661 -0.966 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.131 -5.014 -0.891 1.00 0.00 H new ATOM 501 N SER A 32 -6.904 -3.206 0.972 1.00 0.00 N ATOM 502 CA SER A 32 -7.588 -4.097 1.912 1.00 0.00 C ATOM 503 C SER A 32 -6.616 -5.092 2.539 1.00 0.00 C ATOM 504 O SER A 32 -5.442 -5.155 2.173 1.00 0.00 O ATOM 505 CB SER A 32 -8.682 -4.884 1.193 1.00 0.00 C ATOM 506 OG SER A 32 -9.848 -4.079 1.085 1.00 0.00 O ATOM 0 H SER A 32 -7.027 -2.212 1.164 1.00 0.00 H new ATOM 0 HA SER A 32 -8.021 -3.473 2.694 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.339 -5.182 0.202 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.908 -5.799 1.741 1.00 0.00 H new ATOM 0 HG SER A 32 -10.551 -4.582 0.622 1.00 0.00 H new ATOM 512 N SER A 33 -7.132 -5.883 3.475 1.00 0.00 N ATOM 513 CA SER A 33 -6.315 -6.896 4.138 1.00 0.00 C ATOM 514 C SER A 33 -6.563 -8.274 3.517 1.00 0.00 C ATOM 515 O SER A 33 -6.310 -9.304 4.144 1.00 0.00 O ATOM 516 CB SER A 33 -6.643 -6.956 5.629 1.00 0.00 C ATOM 517 OG SER A 33 -5.572 -7.584 6.321 1.00 0.00 O ATOM 0 H SER A 33 -8.101 -5.844 3.790 1.00 0.00 H new ATOM 0 HA SER A 33 -5.268 -6.622 4.008 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.803 -5.951 6.019 1.00 0.00 H new ATOM 0 HB3 SER A 33 -7.568 -7.510 5.788 1.00 0.00 H new ATOM 0 HG SER A 33 -5.368 -8.444 5.897 1.00 0.00 H new ATOM 523 N ILE A 34 -7.064 -8.284 2.276 1.00 0.00 N ATOM 524 CA ILE A 34 -7.345 -9.540 1.577 1.00 0.00 C ATOM 525 C ILE A 34 -6.096 -10.417 1.510 1.00 0.00 C ATOM 526 O ILE A 34 -6.145 -11.617 1.783 1.00 0.00 O ATOM 527 CB ILE A 34 -7.860 -9.264 0.145 1.00 0.00 C ATOM 528 CG1 ILE A 34 -7.959 -10.581 -0.652 1.00 0.00 C ATOM 529 CG2 ILE A 34 -6.911 -8.308 -0.591 1.00 0.00 C ATOM 530 CD1 ILE A 34 -9.263 -10.613 -1.439 1.00 0.00 C ATOM 0 H ILE A 34 -7.281 -7.443 1.740 1.00 0.00 H new ATOM 0 HA ILE A 34 -8.116 -10.067 2.139 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.847 -8.808 0.223 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -7.111 -10.670 -1.332 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -7.913 -11.432 0.028 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.288 -8.124 -1.597 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.851 -7.365 -0.048 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.919 -8.755 -0.651 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.327 -11.546 -2.000 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -10.105 -10.545 -0.750 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.291 -9.771 -2.131 1.00 0.00 H new ATOM 542 N CYS A 35 -4.985 -9.811 1.119 1.00 0.00 N ATOM 543 CA CYS A 35 -3.737 -10.550 0.989 1.00 0.00 C ATOM 544 C CYS A 35 -3.371 -11.246 2.298 1.00 0.00 C ATOM 545 O CYS A 35 -4.022 -11.055 3.326 1.00 0.00 O ATOM 546 CB CYS A 35 -2.587 -9.620 0.586 1.00 0.00 C ATOM 547 SG CYS A 35 -3.035 -8.679 -0.896 1.00 0.00 S ATOM 0 H CYS A 35 -4.921 -8.820 0.888 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.888 -11.299 0.212 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.358 -8.937 1.404 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.686 -10.204 0.397 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.053 -7.894 -1.225 1.00 0.00 H new ATOM 552 N SER A 36 -2.323 -12.055 2.239 1.00 0.00 N ATOM 553 CA SER A 36 -1.864 -12.788 3.417 1.00 0.00 C ATOM 554 C SER A 36 -1.447 -11.817 4.516 1.00 0.00 C ATOM 555 O SER A 36 -2.069 -11.751 5.576 1.00 0.00 O ATOM 556 CB SER A 36 -0.672 -13.678 3.063 1.00 0.00 C ATOM 557 OG SER A 36 -1.147 -14.934 2.595 1.00 0.00 O ATOM 0 H SER A 36 -1.775 -12.222 1.395 1.00 0.00 H new ATOM 0 HA SER A 36 -2.688 -13.408 3.770 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.060 -13.199 2.298 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.036 -13.819 3.937 1.00 0.00 H new ATOM 0 HG SER A 36 -0.386 -15.507 2.365 1.00 0.00 H new ATOM 563 N ASN A 37 -0.387 -11.064 4.247 1.00 0.00 N ATOM 564 CA ASN A 37 0.113 -10.091 5.215 1.00 0.00 C ATOM 565 C ASN A 37 0.163 -8.702 4.589 1.00 0.00 C ATOM 566 O ASN A 37 1.018 -8.413 3.754 1.00 0.00 O ATOM 567 CB ASN A 37 1.518 -10.478 5.697 1.00 0.00 C ATOM 568 CG ASN A 37 2.422 -10.782 4.501 1.00 0.00 C ATOM 569 OD1 ASN A 37 2.009 -10.656 3.346 1.00 0.00 O ATOM 570 ND2 ASN A 37 3.646 -11.181 4.712 1.00 0.00 N ATOM 0 H ASN A 37 0.140 -11.106 3.375 1.00 0.00 H new ATOM 0 HA ASN A 37 -0.567 -10.083 6.067 1.00 0.00 H new ATOM 0 HB2 ASN A 37 1.944 -9.667 6.287 1.00 0.00 H new ATOM 0 HB3 ASN A 37 1.459 -11.350 6.349 1.00 0.00 H new ATOM 0 HD21 ASN A 37 4.258 -11.388 3.923 1.00 0.00 H new ATOM 0 HD22 ASN A 37 3.991 -11.286 5.666 1.00 0.00 H new ATOM 577 N GLU A 38 -0.767 -7.846 5.003 1.00 0.00 N ATOM 578 CA GLU A 38 -0.829 -6.482 4.478 1.00 0.00 C ATOM 579 C GLU A 38 -1.049 -6.494 2.968 1.00 0.00 C ATOM 580 O GLU A 38 -0.871 -7.517 2.306 1.00 0.00 O ATOM 581 CB GLU A 38 0.467 -5.726 4.787 1.00 0.00 C ATOM 582 CG GLU A 38 0.412 -5.186 6.219 1.00 0.00 C ATOM 583 CD GLU A 38 -0.438 -3.918 6.263 1.00 0.00 C ATOM 584 OE1 GLU A 38 -1.360 -3.815 5.469 1.00 0.00 O ATOM 585 OE2 GLU A 38 -0.153 -3.068 7.090 1.00 0.00 O ATOM 0 H GLU A 38 -1.483 -8.068 5.694 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.667 -5.979 4.961 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.324 -6.389 4.669 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.599 -4.905 4.082 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.008 -5.939 6.885 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.420 -4.972 6.575 1.00 0.00 H new ATOM 592 N GLY A 39 -1.437 -5.339 2.432 1.00 0.00 N ATOM 593 CA GLY A 39 -1.682 -5.216 0.997 1.00 0.00 C ATOM 594 C GLY A 39 -1.618 -3.753 0.565 1.00 0.00 C ATOM 595 O GLY A 39 -2.485 -2.951 0.912 1.00 0.00 O ATOM 0 H GLY A 39 -1.587 -4.482 2.964 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.943 -5.797 0.445 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.660 -5.631 0.753 1.00 0.00 H new ATOM 599 N LEU A 40 -0.577 -3.415 -0.191 1.00 0.00 N ATOM 600 CA LEU A 40 -0.402 -2.042 -0.659 1.00 0.00 C ATOM 601 C LEU A 40 -0.315 -1.991 -2.183 1.00 0.00 C ATOM 602 O LEU A 40 0.092 -2.954 -2.832 1.00 0.00 O ATOM 603 CB LEU A 40 0.872 -1.441 -0.063 1.00 0.00 C ATOM 604 CG LEU A 40 1.227 -0.031 -0.543 1.00 0.00 C ATOM 605 CD1 LEU A 40 0.130 0.945 -0.123 1.00 0.00 C ATOM 606 CD2 LEU A 40 2.547 0.400 0.093 1.00 0.00 C ATOM 0 H LEU A 40 0.151 -4.064 -0.490 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.268 -1.465 -0.335 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.769 -1.421 1.022 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.706 -2.104 -0.292 1.00 0.00 H new ATOM 0 HG LEU A 40 1.320 -0.031 -1.629 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.385 1.948 -0.466 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.818 0.640 -0.566 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.039 0.945 0.963 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.804 1.404 -0.246 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.446 0.399 1.178 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.335 -0.294 -0.199 1.00 0.00 H new ATOM 618 N ILE A 41 -0.698 -0.845 -2.739 1.00 0.00 N ATOM 619 CA ILE A 41 -0.660 -0.650 -4.184 1.00 0.00 C ATOM 620 C ILE A 41 -0.171 0.769 -4.498 1.00 0.00 C ATOM 621 O ILE A 41 -0.214 1.657 -3.645 1.00 0.00 O ATOM 622 CB ILE A 41 -2.058 -0.877 -4.792 1.00 0.00 C ATOM 623 CG1 ILE A 41 -2.450 -2.349 -4.605 1.00 0.00 C ATOM 624 CG2 ILE A 41 -2.054 -0.538 -6.292 1.00 0.00 C ATOM 625 CD1 ILE A 41 -3.858 -2.592 -5.162 1.00 0.00 C ATOM 0 H ILE A 41 -1.037 -0.040 -2.212 1.00 0.00 H new ATOM 0 HA ILE A 41 0.028 -1.372 -4.623 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.775 -0.229 -4.289 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.733 -2.992 -5.114 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.418 -2.611 -3.547 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.049 -0.704 -6.705 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.774 0.507 -6.428 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.336 -1.176 -6.807 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -4.128 -3.639 -5.025 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.572 -1.961 -4.633 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.876 -2.349 -6.224 1.00 0.00 H new ATOM 637 N PHE A 42 0.295 0.968 -5.728 1.00 0.00 N ATOM 638 CA PHE A 42 0.792 2.277 -6.142 1.00 0.00 C ATOM 639 C PHE A 42 0.225 2.672 -7.502 1.00 0.00 C ATOM 640 O PHE A 42 -0.530 1.927 -8.124 1.00 0.00 O ATOM 641 CB PHE A 42 2.314 2.266 -6.256 1.00 0.00 C ATOM 642 CG PHE A 42 2.951 2.342 -4.891 1.00 0.00 C ATOM 643 CD1 PHE A 42 2.979 1.214 -4.065 1.00 0.00 C ATOM 644 CD2 PHE A 42 3.544 3.537 -4.466 1.00 0.00 C ATOM 645 CE1 PHE A 42 3.602 1.281 -2.815 1.00 0.00 C ATOM 646 CE2 PHE A 42 4.162 3.604 -3.215 1.00 0.00 C ATOM 647 CZ PHE A 42 4.194 2.478 -2.392 1.00 0.00 C ATOM 0 H PHE A 42 0.339 0.248 -6.449 1.00 0.00 H new ATOM 0 HA PHE A 42 0.475 2.993 -5.384 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.639 1.358 -6.765 1.00 0.00 H new ATOM 0 HB3 PHE A 42 2.644 3.108 -6.864 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.520 0.293 -4.392 1.00 0.00 H new ATOM 0 HD2 PHE A 42 3.524 4.407 -5.105 1.00 0.00 H new ATOM 0 HE1 PHE A 42 3.627 0.411 -2.176 1.00 0.00 H new ATOM 0 HE2 PHE A 42 4.615 4.527 -2.885 1.00 0.00 H new ATOM 0 HZ PHE A 42 4.676 2.529 -1.427 1.00 0.00 H new ATOM 657 N LYS A 43 0.625 3.856 -7.957 1.00 0.00 N ATOM 658 CA LYS A 43 0.188 4.367 -9.254 1.00 0.00 C ATOM 659 C LYS A 43 1.385 4.940 -9.998 1.00 0.00 C ATOM 660 O LYS A 43 2.175 5.680 -9.426 1.00 0.00 O ATOM 661 CB LYS A 43 -0.845 5.480 -9.080 1.00 0.00 C ATOM 662 CG LYS A 43 -1.717 5.569 -10.335 1.00 0.00 C ATOM 663 CD LYS A 43 -2.727 4.422 -10.338 1.00 0.00 C ATOM 664 CE LYS A 43 -4.030 4.890 -10.989 1.00 0.00 C ATOM 665 NZ LYS A 43 -4.966 5.370 -9.934 1.00 0.00 N ATOM 0 H LYS A 43 1.251 4.480 -7.448 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.259 3.544 -9.812 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.466 5.281 -8.206 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.344 6.432 -8.905 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.238 6.526 -10.361 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.094 5.521 -11.228 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.322 3.569 -10.882 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -2.917 4.088 -9.318 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.827 5.690 -11.701 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -4.484 4.072 -11.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.852 5.689 -10.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -5.168 4.595 -9.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -4.532 6.162 -9.419 1.00 0.00 H new ATOM 679 N LEU A 44 1.516 4.602 -11.277 1.00 0.00 N ATOM 680 CA LEU A 44 2.641 5.116 -12.064 1.00 0.00 C ATOM 681 C LEU A 44 2.143 5.804 -13.332 1.00 0.00 C ATOM 682 O LEU A 44 0.947 5.810 -13.624 1.00 0.00 O ATOM 683 CB LEU A 44 3.642 4.007 -12.433 1.00 0.00 C ATOM 684 CG LEU A 44 3.060 2.633 -12.794 1.00 0.00 C ATOM 685 CD1 LEU A 44 2.453 1.971 -11.553 1.00 0.00 C ATOM 686 CD2 LEU A 44 1.990 2.790 -13.874 1.00 0.00 C ATOM 0 H LEU A 44 0.877 3.990 -11.784 1.00 0.00 H new ATOM 0 HA LEU A 44 3.160 5.843 -11.439 1.00 0.00 H new ATOM 0 HB2 LEU A 44 4.237 4.355 -13.277 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.326 3.875 -11.594 1.00 0.00 H new ATOM 0 HG LEU A 44 3.863 2.000 -13.173 1.00 0.00 H new ATOM 0 HD11 LEU A 44 2.044 0.997 -11.823 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.225 1.842 -10.795 1.00 0.00 H new ATOM 0 HD13 LEU A 44 1.657 2.602 -11.157 1.00 0.00 H new ATOM 0 HD21 LEU A 44 1.581 1.812 -14.126 1.00 0.00 H new ATOM 0 HD22 LEU A 44 1.191 3.433 -13.504 1.00 0.00 H new ATOM 0 HD23 LEU A 44 2.434 3.238 -14.763 1.00 0.00 H new ATOM 698 N LYS A 45 3.075 6.402 -14.070 1.00 0.00 N ATOM 699 CA LYS A 45 2.727 7.116 -15.298 1.00 0.00 C ATOM 700 C LYS A 45 2.520 6.162 -16.475 1.00 0.00 C ATOM 701 O LYS A 45 1.921 6.535 -17.484 1.00 0.00 O ATOM 702 CB LYS A 45 3.829 8.113 -15.659 1.00 0.00 C ATOM 703 CG LYS A 45 3.226 9.283 -16.440 1.00 0.00 C ATOM 704 CD LYS A 45 4.005 10.561 -16.128 1.00 0.00 C ATOM 705 CE LYS A 45 3.065 11.765 -16.199 1.00 0.00 C ATOM 706 NZ LYS A 45 2.924 12.204 -17.616 1.00 0.00 N ATOM 0 H LYS A 45 4.069 6.407 -13.843 1.00 0.00 H new ATOM 0 HA LYS A 45 1.790 7.640 -15.109 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.314 8.478 -14.754 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.597 7.621 -16.256 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.260 9.076 -17.510 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.177 9.410 -16.173 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.452 10.494 -15.136 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.823 10.683 -16.838 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.089 11.502 -15.790 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.456 12.581 -15.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.285 13.023 -17.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.857 12.471 -17.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.532 11.425 -18.183 1.00 0.00 H new ATOM 720 N ARG A 46 3.015 4.930 -16.350 1.00 0.00 N ATOM 721 CA ARG A 46 2.865 3.948 -17.427 1.00 0.00 C ATOM 722 C ARG A 46 1.392 3.773 -17.816 1.00 0.00 C ATOM 723 O ARG A 46 1.081 3.352 -18.930 1.00 0.00 O ATOM 724 CB ARG A 46 3.433 2.592 -17.000 1.00 0.00 C ATOM 725 CG ARG A 46 4.006 1.870 -18.222 1.00 0.00 C ATOM 726 CD ARG A 46 5.439 2.341 -18.471 1.00 0.00 C ATOM 727 NE ARG A 46 6.256 1.247 -19.004 1.00 0.00 N ATOM 728 CZ ARG A 46 7.596 1.301 -19.023 1.00 0.00 C ATOM 729 NH1 ARG A 46 8.242 2.347 -18.565 1.00 0.00 N ATOM 730 NH2 ARG A 46 8.272 0.294 -19.505 1.00 0.00 N ATOM 0 H ARG A 46 3.516 4.591 -15.528 1.00 0.00 H new ATOM 0 HA ARG A 46 3.417 4.322 -18.289 1.00 0.00 H new ATOM 0 HB2 ARG A 46 4.211 2.732 -16.249 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.651 1.987 -16.540 1.00 0.00 H new ATOM 0 HG2 ARG A 46 3.990 0.792 -18.061 1.00 0.00 H new ATOM 0 HG3 ARG A 46 3.389 2.071 -19.098 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.437 3.175 -19.172 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.874 2.707 -17.541 1.00 0.00 H new ATOM 0 HE ARG A 46 5.790 0.418 -19.372 1.00 0.00 H new ATOM 0 HH11 ARG A 46 7.725 3.140 -18.185 1.00 0.00 H new ATOM 0 HH12 ARG A 46 9.262 2.367 -18.589 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.781 -0.525 -19.863 1.00 0.00 H new ATOM 0 HH22 ARG A 46 9.291 0.326 -19.524 1.00 0.00 H new ATOM 744 N GLY A 47 0.492 4.099 -16.888 1.00 0.00 N ATOM 745 CA GLY A 47 -0.940 3.972 -17.152 1.00 0.00 C ATOM 746 C GLY A 47 -1.517 2.778 -16.404 1.00 0.00 C ATOM 747 O GLY A 47 -2.440 2.114 -16.877 1.00 0.00 O ATOM 0 H GLY A 47 0.725 4.449 -15.959 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -1.454 4.883 -16.846 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -1.109 3.854 -18.222 1.00 0.00 H new ATOM 751 N LYS A 48 -0.956 2.509 -15.229 1.00 0.00 N ATOM 752 CA LYS A 48 -1.415 1.387 -14.417 1.00 0.00 C ATOM 753 C LYS A 48 -0.971 1.557 -12.962 1.00 0.00 C ATOM 754 O LYS A 48 -0.563 2.641 -12.544 1.00 0.00 O ATOM 755 CB LYS A 48 -0.862 0.068 -14.982 1.00 0.00 C ATOM 756 CG LYS A 48 -2.019 -0.834 -15.424 1.00 0.00 C ATOM 757 CD LYS A 48 -1.564 -2.294 -15.407 1.00 0.00 C ATOM 758 CE LYS A 48 -0.727 -2.582 -16.653 1.00 0.00 C ATOM 759 NZ LYS A 48 -1.617 -3.060 -17.750 1.00 0.00 N ATOM 0 H LYS A 48 -0.191 3.046 -14.821 1.00 0.00 H new ATOM 0 HA LYS A 48 -2.504 1.362 -14.447 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.204 0.271 -15.827 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.262 -0.439 -14.226 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.872 -0.700 -14.759 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -2.348 -0.556 -16.425 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.979 -2.493 -14.509 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -2.430 -2.955 -15.377 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.199 -1.681 -16.965 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.030 -3.334 -16.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -1.048 -3.256 -18.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -2.102 -3.930 -17.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.323 -2.328 -17.968 1.00 0.00 H new ATOM 773 N GLU A 49 -1.063 0.471 -12.196 1.00 0.00 N ATOM 774 CA GLU A 49 -0.677 0.505 -10.789 1.00 0.00 C ATOM 775 C GLU A 49 0.417 -0.520 -10.505 1.00 0.00 C ATOM 776 O GLU A 49 0.870 -1.237 -11.397 1.00 0.00 O ATOM 777 CB GLU A 49 -1.882 0.195 -9.899 1.00 0.00 C ATOM 778 CG GLU A 49 -2.900 1.332 -10.002 1.00 0.00 C ATOM 779 CD GLU A 49 -4.279 0.815 -9.605 1.00 0.00 C ATOM 780 OE1 GLU A 49 -4.786 -0.053 -10.297 1.00 0.00 O ATOM 781 OE2 GLU A 49 -4.807 1.294 -8.616 1.00 0.00 O ATOM 0 H GLU A 49 -1.398 -0.435 -12.523 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.303 1.505 -10.570 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -2.340 -0.746 -10.204 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.561 0.073 -8.864 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -2.608 2.157 -9.352 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -2.925 1.722 -11.020 1.00 0.00 H new ATOM 788 N ALA A 50 0.826 -0.576 -9.243 1.00 0.00 N ATOM 789 CA ALA A 50 1.862 -1.512 -8.818 1.00 0.00 C ATOM 790 C ALA A 50 1.511 -2.066 -7.440 1.00 0.00 C ATOM 791 O ALA A 50 0.960 -1.358 -6.604 1.00 0.00 O ATOM 792 CB ALA A 50 3.220 -0.806 -8.757 1.00 0.00 C ATOM 0 H ALA A 50 0.458 0.014 -8.497 1.00 0.00 H new ATOM 0 HA ALA A 50 1.921 -2.329 -9.538 1.00 0.00 H new ATOM 0 HB1 ALA A 50 3.985 -1.515 -8.439 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.473 -0.418 -9.744 1.00 0.00 H new ATOM 0 HB3 ALA A 50 3.170 0.018 -8.045 1.00 0.00 H new ATOM 798 N CYS A 51 1.821 -3.338 -7.213 1.00 0.00 N ATOM 799 CA CYS A 51 1.510 -3.964 -5.928 1.00 0.00 C ATOM 800 C CYS A 51 2.693 -3.898 -4.964 1.00 0.00 C ATOM 801 O CYS A 51 3.854 -3.878 -5.371 1.00 0.00 O ATOM 802 CB CYS A 51 1.111 -5.427 -6.124 1.00 0.00 C ATOM 803 SG CYS A 51 -0.630 -5.523 -6.614 1.00 0.00 S ATOM 0 H CYS A 51 2.280 -3.949 -7.888 1.00 0.00 H new ATOM 0 HA CYS A 51 0.678 -3.407 -5.498 1.00 0.00 H new ATOM 0 HB2 CYS A 51 1.740 -5.887 -6.887 1.00 0.00 H new ATOM 0 HB3 CYS A 51 1.271 -5.985 -5.201 1.00 0.00 H new ATOM 808 N ALA A 52 2.364 -3.871 -3.674 1.00 0.00 N ATOM 809 CA ALA A 52 3.374 -3.816 -2.619 1.00 0.00 C ATOM 810 C ALA A 52 2.759 -4.280 -1.300 1.00 0.00 C ATOM 811 O ALA A 52 1.581 -4.631 -1.243 1.00 0.00 O ATOM 812 CB ALA A 52 3.906 -2.390 -2.456 1.00 0.00 C ATOM 0 H ALA A 52 1.403 -3.886 -3.333 1.00 0.00 H new ATOM 0 HA ALA A 52 4.201 -4.470 -2.894 1.00 0.00 H new ATOM 0 HB1 ALA A 52 4.657 -2.370 -1.666 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.356 -2.060 -3.392 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.085 -1.723 -2.193 1.00 0.00 H new ATOM 818 N LEU A 53 3.562 -4.280 -0.238 1.00 0.00 N ATOM 819 CA LEU A 53 3.064 -4.707 1.069 1.00 0.00 C ATOM 820 C LEU A 53 2.344 -3.554 1.769 1.00 0.00 C ATOM 821 O LEU A 53 1.117 -3.480 1.756 1.00 0.00 O ATOM 822 CB LEU A 53 4.211 -5.217 1.953 1.00 0.00 C ATOM 823 CG LEU A 53 4.421 -6.733 1.931 1.00 0.00 C ATOM 824 CD1 LEU A 53 3.114 -7.433 2.304 1.00 0.00 C ATOM 825 CD2 LEU A 53 4.845 -7.167 0.528 1.00 0.00 C ATOM 0 H LEU A 53 4.541 -3.995 -0.253 1.00 0.00 H new ATOM 0 HA LEU A 53 2.359 -5.523 0.909 1.00 0.00 H new ATOM 0 HB2 LEU A 53 5.135 -4.733 1.638 1.00 0.00 H new ATOM 0 HB3 LEU A 53 4.023 -4.906 2.981 1.00 0.00 H new ATOM 0 HG LEU A 53 5.197 -7.003 2.647 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.262 -8.513 2.289 1.00 0.00 H new ATOM 0 HD12 LEU A 53 2.807 -7.123 3.303 1.00 0.00 H new ATOM 0 HD13 LEU A 53 2.339 -7.163 1.587 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.995 -8.246 0.511 1.00 0.00 H new ATOM 0 HD22 LEU A 53 4.068 -6.897 -0.187 1.00 0.00 H new ATOM 0 HD23 LEU A 53 5.775 -6.667 0.258 1.00 0.00 H new ATOM 837 N ASP A 54 3.120 -2.654 2.376 1.00 0.00 N ATOM 838 CA ASP A 54 2.552 -1.498 3.078 1.00 0.00 C ATOM 839 C ASP A 54 3.645 -0.708 3.792 1.00 0.00 C ATOM 840 O ASP A 54 3.669 0.522 3.750 1.00 0.00 O ATOM 841 CB ASP A 54 1.507 -1.930 4.117 1.00 0.00 C ATOM 842 CG ASP A 54 2.130 -2.926 5.092 1.00 0.00 C ATOM 843 OD1 ASP A 54 2.571 -3.970 4.640 1.00 0.00 O ATOM 844 OD2 ASP A 54 2.158 -2.628 6.275 1.00 0.00 O ATOM 0 H ASP A 54 4.139 -2.701 2.397 1.00 0.00 H new ATOM 0 HA ASP A 54 2.073 -0.873 2.324 1.00 0.00 H new ATOM 0 HB2 ASP A 54 1.137 -1.059 4.659 1.00 0.00 H new ATOM 0 HB3 ASP A 54 0.650 -2.383 3.618 1.00 0.00 H new ATOM 849 N THR A 55 4.545 -1.429 4.455 1.00 0.00 N ATOM 850 CA THR A 55 5.632 -0.783 5.186 1.00 0.00 C ATOM 851 C THR A 55 6.969 -1.448 4.856 1.00 0.00 C ATOM 852 O THR A 55 7.776 -1.741 5.740 1.00 0.00 O ATOM 853 CB THR A 55 5.378 -0.868 6.694 1.00 0.00 C ATOM 854 OG1 THR A 55 4.027 -0.522 6.965 1.00 0.00 O ATOM 855 CG2 THR A 55 6.311 0.094 7.431 1.00 0.00 C ATOM 0 H THR A 55 4.545 -2.448 4.502 1.00 0.00 H new ATOM 0 HA THR A 55 5.672 0.264 4.885 1.00 0.00 H new ATOM 0 HB THR A 55 5.570 -1.885 7.036 1.00 0.00 H new ATOM 0 HG1 THR A 55 3.443 -1.272 6.727 1.00 0.00 H new ATOM 0 HG21 THR A 55 6.126 0.030 8.503 1.00 0.00 H new ATOM 0 HG22 THR A 55 7.347 -0.174 7.224 1.00 0.00 H new ATOM 0 HG23 THR A 55 6.125 1.113 7.091 1.00 0.00 H new ATOM 863 N VAL A 56 7.191 -1.685 3.566 1.00 0.00 N ATOM 864 CA VAL A 56 8.428 -2.320 3.109 1.00 0.00 C ATOM 865 C VAL A 56 9.651 -1.502 3.527 1.00 0.00 C ATOM 866 O VAL A 56 10.682 -2.046 3.920 1.00 0.00 O ATOM 867 CB VAL A 56 8.427 -2.444 1.580 1.00 0.00 C ATOM 868 CG1 VAL A 56 7.278 -3.349 1.136 1.00 0.00 C ATOM 869 CG2 VAL A 56 8.247 -1.057 0.952 1.00 0.00 C ATOM 0 H VAL A 56 6.536 -1.449 2.821 1.00 0.00 H new ATOM 0 HA VAL A 56 8.479 -3.308 3.567 1.00 0.00 H new ATOM 0 HB VAL A 56 9.375 -2.873 1.256 1.00 0.00 H new ATOM 0 HG11 VAL A 56 7.281 -3.434 0.049 1.00 0.00 H new ATOM 0 HG12 VAL A 56 7.402 -4.338 1.578 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.330 -2.921 1.464 1.00 0.00 H new ATOM 0 HG21 VAL A 56 8.247 -1.147 -0.134 1.00 0.00 H new ATOM 0 HG22 VAL A 56 7.300 -0.629 1.281 1.00 0.00 H new ATOM 0 HG23 VAL A 56 9.066 -0.408 1.262 1.00 0.00 H new ATOM 879 N GLY A 57 9.518 -0.187 3.411 1.00 0.00 N ATOM 880 CA GLY A 57 10.605 0.728 3.745 1.00 0.00 C ATOM 881 C GLY A 57 10.641 1.855 2.723 1.00 0.00 C ATOM 882 O GLY A 57 10.526 3.032 3.065 1.00 0.00 O ATOM 0 H GLY A 57 8.666 0.272 3.087 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.461 1.133 4.746 1.00 0.00 H new ATOM 0 HA3 GLY A 57 11.556 0.195 3.751 1.00 0.00 H new ATOM 886 N TRP A 58 10.770 1.472 1.454 1.00 0.00 N ATOM 887 CA TRP A 58 10.782 2.452 0.373 1.00 0.00 C ATOM 888 C TRP A 58 9.383 3.063 0.187 1.00 0.00 C ATOM 889 O TRP A 58 9.222 4.081 -0.483 1.00 0.00 O ATOM 890 CB TRP A 58 11.262 1.804 -0.938 1.00 0.00 C ATOM 891 CG TRP A 58 10.293 0.756 -1.406 1.00 0.00 C ATOM 892 CD1 TRP A 58 10.446 -0.580 -1.249 1.00 0.00 C ATOM 893 CD2 TRP A 58 9.041 0.941 -2.120 1.00 0.00 C ATOM 894 NE1 TRP A 58 9.357 -1.222 -1.818 1.00 0.00 N ATOM 895 CE2 TRP A 58 8.467 -0.325 -2.371 1.00 0.00 C ATOM 896 CE3 TRP A 58 8.357 2.079 -2.570 1.00 0.00 C ATOM 897 CZ2 TRP A 58 7.252 -0.455 -3.046 1.00 0.00 C ATOM 898 CZ3 TRP A 58 7.137 1.955 -3.252 1.00 0.00 C ATOM 899 CH2 TRP A 58 6.585 0.691 -3.490 1.00 0.00 C ATOM 0 H TRP A 58 10.866 0.502 1.153 1.00 0.00 H new ATOM 0 HA TRP A 58 11.477 3.249 0.639 1.00 0.00 H new ATOM 0 HB2 TRP A 58 11.375 2.569 -1.706 1.00 0.00 H new ATOM 0 HB3 TRP A 58 12.244 1.356 -0.788 1.00 0.00 H new ATOM 0 HD1 TRP A 58 11.279 -1.065 -0.761 1.00 0.00 H new ATOM 0 HE1 TRP A 58 9.229 -2.234 -1.827 1.00 0.00 H new ATOM 0 HE3 TRP A 58 8.773 3.059 -2.390 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 6.830 -1.433 -3.224 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 6.621 2.840 -3.595 1.00 0.00 H new ATOM 0 HH2 TRP A 58 5.646 0.601 -4.016 1.00 0.00 H new ATOM 910 N VAL A 59 8.373 2.440 0.801 1.00 0.00 N ATOM 911 CA VAL A 59 7.009 2.941 0.710 1.00 0.00 C ATOM 912 C VAL A 59 6.863 4.178 1.598 1.00 0.00 C ATOM 913 O VAL A 59 6.159 5.123 1.255 1.00 0.00 O ATOM 914 CB VAL A 59 6.023 1.836 1.157 1.00 0.00 C ATOM 915 CG1 VAL A 59 4.606 2.395 1.367 1.00 0.00 C ATOM 916 CG2 VAL A 59 5.977 0.739 0.083 1.00 0.00 C ATOM 0 H VAL A 59 8.478 1.594 1.361 1.00 0.00 H new ATOM 0 HA VAL A 59 6.784 3.217 -0.320 1.00 0.00 H new ATOM 0 HB VAL A 59 6.373 1.431 2.106 1.00 0.00 H new ATOM 0 HG11 VAL A 59 3.940 1.591 1.680 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.630 3.167 2.136 1.00 0.00 H new ATOM 0 HG13 VAL A 59 4.242 2.824 0.433 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.284 -0.043 0.392 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.643 1.168 -0.861 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.972 0.313 -0.044 1.00 0.00 H new ATOM 926 N GLN A 60 7.528 4.145 2.748 1.00 0.00 N ATOM 927 CA GLN A 60 7.461 5.256 3.695 1.00 0.00 C ATOM 928 C GLN A 60 7.929 6.560 3.056 1.00 0.00 C ATOM 929 O GLN A 60 7.273 7.592 3.185 1.00 0.00 O ATOM 930 CB GLN A 60 8.321 4.954 4.927 1.00 0.00 C ATOM 931 CG GLN A 60 7.452 4.319 6.019 1.00 0.00 C ATOM 932 CD GLN A 60 6.875 2.998 5.516 1.00 0.00 C ATOM 933 OE1 GLN A 60 7.447 1.934 5.750 1.00 0.00 O ATOM 934 NE2 GLN A 60 5.765 3.007 4.829 1.00 0.00 N ATOM 0 H GLN A 60 8.116 3.367 3.047 1.00 0.00 H new ATOM 0 HA GLN A 60 6.420 5.373 3.995 1.00 0.00 H new ATOM 0 HB2 GLN A 60 9.135 4.280 4.658 1.00 0.00 H new ATOM 0 HB3 GLN A 60 8.776 5.872 5.299 1.00 0.00 H new ATOM 0 HG2 GLN A 60 8.046 4.149 6.917 1.00 0.00 H new ATOM 0 HG3 GLN A 60 6.645 4.998 6.295 1.00 0.00 H new ATOM 0 HE21 GLN A 60 5.292 3.890 4.636 1.00 0.00 H new ATOM 0 HE22 GLN A 60 5.371 2.131 4.485 1.00 0.00 H new ATOM 943 N ARG A 61 9.066 6.516 2.366 1.00 0.00 N ATOM 944 CA ARG A 61 9.579 7.723 1.725 1.00 0.00 C ATOM 945 C ARG A 61 8.677 8.126 0.551 1.00 0.00 C ATOM 946 O ARG A 61 8.590 9.303 0.197 1.00 0.00 O ATOM 947 CB ARG A 61 11.033 7.534 1.257 1.00 0.00 C ATOM 948 CG ARG A 61 11.105 6.492 0.143 1.00 0.00 C ATOM 949 CD ARG A 61 12.537 5.972 0.018 1.00 0.00 C ATOM 950 NE ARG A 61 12.613 4.923 -1.003 1.00 0.00 N ATOM 951 CZ ARG A 61 13.768 4.584 -1.595 1.00 0.00 C ATOM 952 NH1 ARG A 61 14.898 5.164 -1.266 1.00 0.00 N ATOM 953 NH2 ARG A 61 13.770 3.654 -2.511 1.00 0.00 N ATOM 0 H ARG A 61 9.637 5.681 2.238 1.00 0.00 H new ATOM 0 HA ARG A 61 9.573 8.526 2.462 1.00 0.00 H new ATOM 0 HB2 ARG A 61 11.433 8.483 0.901 1.00 0.00 H new ATOM 0 HB3 ARG A 61 11.654 7.221 2.097 1.00 0.00 H new ATOM 0 HG2 ARG A 61 10.426 5.667 0.358 1.00 0.00 H new ATOM 0 HG3 ARG A 61 10.783 6.932 -0.801 1.00 0.00 H new ATOM 0 HD2 ARG A 61 13.207 6.791 -0.243 1.00 0.00 H new ATOM 0 HD3 ARG A 61 12.873 5.579 0.978 1.00 0.00 H new ATOM 0 HE ARG A 61 11.759 4.434 -1.272 1.00 0.00 H new ATOM 0 HH11 ARG A 61 14.909 5.888 -0.547 1.00 0.00 H new ATOM 0 HH12 ARG A 61 15.765 4.891 -1.729 1.00 0.00 H new ATOM 0 HH21 ARG A 61 12.898 3.192 -2.771 1.00 0.00 H new ATOM 0 HH22 ARG A 61 14.643 3.389 -2.967 1.00 0.00 H new ATOM 967 N HIS A 62 7.986 7.142 -0.034 1.00 0.00 N ATOM 968 CA HIS A 62 7.076 7.418 -1.143 1.00 0.00 C ATOM 969 C HIS A 62 5.764 7.993 -0.616 1.00 0.00 C ATOM 970 O HIS A 62 5.212 8.938 -1.177 1.00 0.00 O ATOM 971 CB HIS A 62 6.765 6.138 -1.926 1.00 0.00 C ATOM 972 CG HIS A 62 7.869 5.849 -2.906 1.00 0.00 C ATOM 973 ND1 HIS A 62 9.186 5.689 -2.513 1.00 0.00 N ATOM 974 CD2 HIS A 62 7.864 5.699 -4.271 1.00 0.00 C ATOM 975 CE1 HIS A 62 9.915 5.459 -3.621 1.00 0.00 C ATOM 976 NE2 HIS A 62 9.157 5.453 -4.719 1.00 0.00 N ATOM 0 H HIS A 62 8.040 6.161 0.239 1.00 0.00 H new ATOM 0 HA HIS A 62 7.564 8.137 -1.802 1.00 0.00 H new ATOM 0 HB2 HIS A 62 6.651 5.300 -1.238 1.00 0.00 H new ATOM 0 HB3 HIS A 62 5.818 6.247 -2.455 1.00 0.00 H new ATOM 0 HD1 HIS A 62 9.540 5.737 -1.558 1.00 0.00 H new ATOM 0 HD2 HIS A 62 6.989 5.762 -4.901 1.00 0.00 H new ATOM 0 HE1 HIS A 62 10.983 5.299 -3.621 1.00 0.00 H new ATOM 984 N ARG A 63 5.274 7.402 0.469 1.00 0.00 N ATOM 985 CA ARG A 63 4.018 7.847 1.074 1.00 0.00 C ATOM 986 C ARG A 63 4.235 9.087 1.940 1.00 0.00 C ATOM 987 O ARG A 63 3.310 9.865 2.162 1.00 0.00 O ATOM 988 CB ARG A 63 3.383 6.733 1.918 1.00 0.00 C ATOM 989 CG ARG A 63 4.357 6.243 2.992 1.00 0.00 C ATOM 990 CD ARG A 63 3.954 6.802 4.361 1.00 0.00 C ATOM 991 NE ARG A 63 5.135 7.243 5.106 1.00 0.00 N ATOM 992 CZ ARG A 63 5.056 7.682 6.370 1.00 0.00 C ATOM 993 NH1 ARG A 63 3.907 7.738 7.001 1.00 0.00 N ATOM 994 NH2 ARG A 63 6.142 8.062 6.986 1.00 0.00 N ATOM 0 H ARG A 63 5.721 6.619 0.946 1.00 0.00 H new ATOM 0 HA ARG A 63 3.339 8.100 0.260 1.00 0.00 H new ATOM 0 HB2 ARG A 63 2.471 7.102 2.388 1.00 0.00 H new ATOM 0 HB3 ARG A 63 3.096 5.902 1.274 1.00 0.00 H new ATOM 0 HG2 ARG A 63 4.360 5.153 3.022 1.00 0.00 H new ATOM 0 HG3 ARG A 63 5.371 6.558 2.746 1.00 0.00 H new ATOM 0 HD2 ARG A 63 3.267 7.638 4.230 1.00 0.00 H new ATOM 0 HD3 ARG A 63 3.423 6.039 4.930 1.00 0.00 H new ATOM 0 HE ARG A 63 6.046 7.215 4.649 1.00 0.00 H new ATOM 0 HH11 ARG A 63 3.051 7.444 6.530 1.00 0.00 H new ATOM 0 HH12 ARG A 63 3.869 8.075 7.963 1.00 0.00 H new ATOM 0 HH21 ARG A 63 7.041 8.023 6.506 1.00 0.00 H new ATOM 0 HH22 ARG A 63 6.092 8.398 7.948 1.00 0.00 H new ATOM 1008 N LYS A 64 5.465 9.282 2.411 1.00 0.00 N ATOM 1009 CA LYS A 64 5.767 10.457 3.224 1.00 0.00 C ATOM 1010 C LYS A 64 5.678 11.710 2.354 1.00 0.00 C ATOM 1011 O LYS A 64 5.314 12.787 2.824 1.00 0.00 O ATOM 1012 CB LYS A 64 7.173 10.356 3.829 1.00 0.00 C ATOM 1013 CG LYS A 64 7.434 11.551 4.752 1.00 0.00 C ATOM 1014 CD LYS A 64 8.940 11.708 4.969 1.00 0.00 C ATOM 1015 CE LYS A 64 9.439 10.602 5.899 1.00 0.00 C ATOM 1016 NZ LYS A 64 9.317 11.050 7.315 1.00 0.00 N ATOM 0 H LYS A 64 6.254 8.656 2.248 1.00 0.00 H new ATOM 0 HA LYS A 64 5.043 10.513 4.037 1.00 0.00 H new ATOM 0 HB2 LYS A 64 7.271 9.426 4.389 1.00 0.00 H new ATOM 0 HB3 LYS A 64 7.919 10.330 3.034 1.00 0.00 H new ATOM 0 HG2 LYS A 64 7.022 12.460 4.313 1.00 0.00 H new ATOM 0 HG3 LYS A 64 6.932 11.403 5.708 1.00 0.00 H new ATOM 0 HD2 LYS A 64 9.463 11.658 4.014 1.00 0.00 H new ATOM 0 HD3 LYS A 64 9.156 12.685 5.400 1.00 0.00 H new ATOM 0 HE2 LYS A 64 8.859 9.692 5.743 1.00 0.00 H new ATOM 0 HE3 LYS A 64 10.477 10.361 5.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 9.656 10.298 7.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 9.888 11.907 7.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 8.321 11.259 7.529 1.00 0.00 H new ATOM 1030 N MET A 65 6.014 11.550 1.073 1.00 0.00 N ATOM 1031 CA MET A 65 5.967 12.667 0.135 1.00 0.00 C ATOM 1032 C MET A 65 4.626 12.694 -0.593 1.00 0.00 C ATOM 1033 O MET A 65 3.974 13.734 -0.687 1.00 0.00 O ATOM 1034 CB MET A 65 7.091 12.542 -0.895 1.00 0.00 C ATOM 1035 CG MET A 65 8.444 12.640 -0.189 1.00 0.00 C ATOM 1036 SD MET A 65 8.986 14.366 -0.150 1.00 0.00 S ATOM 1037 CE MET A 65 10.766 14.047 -0.115 1.00 0.00 C ATOM 0 H MET A 65 6.319 10.666 0.666 1.00 0.00 H new ATOM 0 HA MET A 65 6.091 13.591 0.700 1.00 0.00 H new ATOM 0 HB2 MET A 65 7.012 11.591 -1.422 1.00 0.00 H new ATOM 0 HB3 MET A 65 7.002 13.329 -1.644 1.00 0.00 H new ATOM 0 HG2 MET A 65 8.365 12.250 0.826 1.00 0.00 H new ATOM 0 HG3 MET A 65 9.182 12.028 -0.709 1.00 0.00 H new ATOM 0 HE1 MET A 65 11.305 14.994 -0.088 1.00 0.00 H new ATOM 0 HE2 MET A 65 11.014 13.463 0.772 1.00 0.00 H new ATOM 0 HE3 MET A 65 11.054 13.491 -1.007 1.00 0.00 H new ATOM 1047 N LEU A 66 4.225 11.535 -1.109 1.00 0.00 N ATOM 1048 CA LEU A 66 2.959 11.425 -1.831 1.00 0.00 C ATOM 1049 C LEU A 66 1.830 11.069 -0.869 1.00 0.00 C ATOM 1050 O LEU A 66 2.043 10.938 0.334 1.00 0.00 O ATOM 1051 CB LEU A 66 3.052 10.351 -2.917 1.00 0.00 C ATOM 1052 CG LEU A 66 3.899 10.730 -4.135 1.00 0.00 C ATOM 1053 CD1 LEU A 66 3.294 11.959 -4.816 1.00 0.00 C ATOM 1054 CD2 LEU A 66 5.326 11.052 -3.687 1.00 0.00 C ATOM 0 H LEU A 66 4.753 10.665 -1.042 1.00 0.00 H new ATOM 0 HA LEU A 66 2.750 12.388 -2.296 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.465 9.444 -2.475 1.00 0.00 H new ATOM 0 HB3 LEU A 66 2.044 10.110 -3.255 1.00 0.00 H new ATOM 0 HG LEU A 66 3.916 9.895 -4.836 1.00 0.00 H new ATOM 0 HD11 LEU A 66 3.897 12.228 -5.683 1.00 0.00 H new ATOM 0 HD12 LEU A 66 2.277 11.733 -5.137 1.00 0.00 H new ATOM 0 HD13 LEU A 66 3.276 12.792 -4.113 1.00 0.00 H new ATOM 0 HD21 LEU A 66 5.928 11.322 -4.555 1.00 0.00 H new ATOM 0 HD22 LEU A 66 5.308 11.886 -2.985 1.00 0.00 H new ATOM 0 HD23 LEU A 66 5.761 10.178 -3.201 1.00 0.00 H new ATOM 1066 N ARG A 67 0.624 10.922 -1.409 1.00 0.00 N ATOM 1067 CA ARG A 67 -0.529 10.588 -0.576 1.00 0.00 C ATOM 1068 C ARG A 67 -1.460 9.620 -1.298 1.00 0.00 C ATOM 1069 O ARG A 67 -1.198 9.207 -2.428 1.00 0.00 O ATOM 1070 CB ARG A 67 -1.310 11.853 -0.213 1.00 0.00 C ATOM 1071 CG ARG A 67 -1.689 12.604 -1.491 1.00 0.00 C ATOM 1072 CD ARG A 67 -2.026 14.056 -1.150 1.00 0.00 C ATOM 1073 NE ARG A 67 -1.724 14.937 -2.281 1.00 0.00 N ATOM 1074 CZ ARG A 67 -1.622 16.267 -2.140 1.00 0.00 C ATOM 1075 NH1 ARG A 67 -1.792 16.844 -0.974 1.00 0.00 N ATOM 1076 NH2 ARG A 67 -1.349 17.002 -3.183 1.00 0.00 N ATOM 0 H ARG A 67 0.420 11.027 -2.403 1.00 0.00 H new ATOM 0 HA ARG A 67 -0.155 10.115 0.332 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -2.208 11.591 0.347 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -0.707 12.493 0.432 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -0.865 12.569 -2.204 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -2.544 12.124 -1.968 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -3.081 14.138 -0.890 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -1.457 14.371 -0.275 1.00 0.00 H new ATOM 0 HE ARG A 67 -1.587 14.526 -3.204 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -2.006 16.279 -0.152 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -1.710 17.857 -0.890 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -1.215 16.564 -4.095 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -1.269 18.014 -3.087 1.00 0.00 H new ATOM 1090 N HIS A 68 -2.553 9.260 -0.624 1.00 0.00 N ATOM 1091 CA HIS A 68 -3.535 8.335 -1.193 1.00 0.00 C ATOM 1092 C HIS A 68 -4.015 8.817 -2.559 1.00 0.00 C ATOM 1093 O HIS A 68 -4.515 9.932 -2.699 1.00 0.00 O ATOM 1094 CB HIS A 68 -4.744 8.204 -0.264 1.00 0.00 C ATOM 1095 CG HIS A 68 -4.438 7.211 0.824 1.00 0.00 C ATOM 1096 ND1 HIS A 68 -4.114 7.605 2.113 1.00 0.00 N ATOM 1097 CD2 HIS A 68 -4.405 5.839 0.831 1.00 0.00 C ATOM 1098 CE1 HIS A 68 -3.901 6.490 2.836 1.00 0.00 C ATOM 1099 NE2 HIS A 68 -4.066 5.385 2.103 1.00 0.00 N ATOM 0 H HIS A 68 -2.780 9.593 0.313 1.00 0.00 H new ATOM 0 HA HIS A 68 -3.048 7.367 -1.306 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -4.987 9.173 0.172 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -5.617 7.881 -0.830 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -4.611 5.207 -0.021 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -3.630 6.489 3.881 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -3.965 4.417 2.409 1.00 0.00 H new ATOM 1107 N CYS A 69 -3.854 7.958 -3.562 1.00 0.00 N ATOM 1108 CA CYS A 69 -4.267 8.292 -4.928 1.00 0.00 C ATOM 1109 C CYS A 69 -5.753 8.692 -4.966 1.00 0.00 C ATOM 1110 O CYS A 69 -6.625 7.839 -4.797 1.00 0.00 O ATOM 1111 CB CYS A 69 -4.060 7.090 -5.851 1.00 0.00 C ATOM 1112 SG CYS A 69 -2.337 6.542 -5.761 1.00 0.00 S ATOM 0 H CYS A 69 -3.443 7.030 -3.459 1.00 0.00 H new ATOM 0 HA CYS A 69 -3.658 9.130 -5.266 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -4.726 6.277 -5.561 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -4.313 7.359 -6.877 1.00 0.00 H new