USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 461 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 38 LYS NZ :NH3+ 172:sc= 0.1 (180deg=-0.567) USER MOD Set 1.2: A 53 CYS SG : rot 180:sc= -0.693 USER MOD Set 2.1: A 27 HIS : no HD1:sc= -6.52! C(o=-5.7!,f=-14!) USER MOD Set 2.2: A 30 ASN : amide:sc= 0.849 K(o=-5.7,f=-8.6!) USER MOD Set 3.1: A 16 SER OG : rot -160:sc= -0.0038 USER MOD Set 3.2: A 46 HIS : no HD1:sc= 0.445 K(o=0.44,f=-2.1!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.0144 K(o=-0.014,f=-1.6!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 127:sc= 1.24 USER MOD Single : A 34 SER OG : rot -24:sc= 0.722 USER MOD Single : A 36 GLN : amide:sc= -0.226 X(o=-0.23,f=-0.23) USER MOD Single : A 42 SER OG : rot -21:sc= -0.318 USER MOD Single : A 43 GLN : amide:sc= -0.208 X(o=-0.21,f=-0.3) USER MOD Single : A 44 GLN : amide:sc= -0.894 K(o=-0.89,f=-3.9!) USER MOD Single : A 45 THR OG1 : rot -72:sc= 0.0855 USER MOD Single : A 48 SER OG : rot 180:sc= -0.233 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 GLN :FLIP amide:sc= -0.165 F(o=-0.68,f=-0.17) USER MOD Single : A 54 ASN :FLIP amide:sc= -0.0126 F(o=-1.6!,f=-0.013) USER MOD Single : A 58 ASN : amide:sc= 0 X(o=0,f=-0.029) USER MOD ----------------------------------------------------------------- ATOM 174 N LEU A 12 7.510 5.993 -2.518 1.00 0.00 N ATOM 175 CA LEU A 12 6.760 6.956 -1.667 1.00 0.00 C ATOM 176 C LEU A 12 7.559 7.233 -0.385 1.00 0.00 C ATOM 177 O LEU A 12 8.392 6.440 0.013 1.00 0.00 O ATOM 178 CB LEU A 12 5.393 6.344 -1.312 1.00 0.00 C ATOM 179 CG LEU A 12 4.374 6.674 -2.406 1.00 0.00 C ATOM 180 CD1 LEU A 12 4.928 6.245 -3.769 1.00 0.00 C ATOM 181 CD2 LEU A 12 3.068 5.927 -2.128 1.00 0.00 C ATOM 0 HA LEU A 12 6.612 7.894 -2.202 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.486 5.263 -1.203 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.049 6.732 -0.353 1.00 0.00 H new ATOM 0 HG LEU A 12 4.185 7.747 -2.414 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.202 6.480 -4.547 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.858 6.777 -3.968 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.118 5.172 -3.763 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.342 6.161 -2.906 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.257 4.854 -2.120 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.673 6.233 -1.159 1.00 0.00 H new ATOM 193 N PRO A 13 7.306 8.344 0.264 1.00 0.00 N ATOM 194 CA PRO A 13 8.013 8.704 1.525 1.00 0.00 C ATOM 195 C PRO A 13 8.032 7.551 2.536 1.00 0.00 C ATOM 196 O PRO A 13 7.158 6.704 2.562 1.00 0.00 O ATOM 197 CB PRO A 13 7.221 9.904 2.075 1.00 0.00 C ATOM 198 CG PRO A 13 6.519 10.502 0.893 1.00 0.00 C ATOM 199 CD PRO A 13 6.333 9.380 -0.133 1.00 0.00 C ATOM 0 HA PRO A 13 9.063 8.934 1.342 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.507 9.587 2.835 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.885 10.630 2.544 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.556 10.919 1.187 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.104 11.318 0.470 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.314 8.993 -0.117 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.523 9.734 -1.146 1.00 0.00 H new ATOM 207 N LYS A 14 9.036 7.520 3.362 1.00 0.00 N ATOM 208 CA LYS A 14 9.151 6.433 4.375 1.00 0.00 C ATOM 209 C LYS A 14 7.953 6.488 5.327 1.00 0.00 C ATOM 210 O LYS A 14 7.402 5.474 5.711 1.00 0.00 O ATOM 211 CB LYS A 14 10.438 6.650 5.178 1.00 0.00 C ATOM 212 CG LYS A 14 11.662 6.585 4.252 1.00 0.00 C ATOM 213 CD LYS A 14 12.024 5.127 3.954 1.00 0.00 C ATOM 214 CE LYS A 14 13.271 5.078 3.079 1.00 0.00 C ATOM 215 NZ LYS A 14 13.618 3.657 2.800 1.00 0.00 N ATOM 0 H LYS A 14 9.790 8.207 3.381 1.00 0.00 H new ATOM 0 HA LYS A 14 9.172 5.464 3.877 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.403 7.618 5.679 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.521 5.891 5.956 1.00 0.00 H new ATOM 0 HG2 LYS A 14 11.451 7.112 3.322 1.00 0.00 H new ATOM 0 HG3 LYS A 14 12.508 7.089 4.720 1.00 0.00 H new ATOM 0 HD2 LYS A 14 12.199 4.588 4.885 1.00 0.00 H new ATOM 0 HD3 LYS A 14 11.194 4.631 3.450 1.00 0.00 H new ATOM 0 HE2 LYS A 14 13.096 5.612 2.145 1.00 0.00 H new ATOM 0 HE3 LYS A 14 14.101 5.576 3.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 14.469 3.618 2.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 13.801 3.162 3.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 12.827 3.197 2.306 1.00 0.00 H new ATOM 229 N GLU A 15 7.553 7.665 5.709 1.00 0.00 N ATOM 230 CA GLU A 15 6.394 7.799 6.640 1.00 0.00 C ATOM 231 C GLU A 15 5.116 7.273 5.970 1.00 0.00 C ATOM 232 O GLU A 15 4.401 6.455 6.518 1.00 0.00 O ATOM 233 CB GLU A 15 6.203 9.280 6.980 1.00 0.00 C ATOM 234 CG GLU A 15 7.375 9.766 7.836 1.00 0.00 C ATOM 235 CD GLU A 15 7.224 11.264 8.123 1.00 0.00 C ATOM 236 OE1 GLU A 15 6.249 11.840 7.672 1.00 0.00 O ATOM 237 OE2 GLU A 15 8.088 11.807 8.792 1.00 0.00 O ATOM 0 H GLU A 15 7.978 8.545 5.418 1.00 0.00 H new ATOM 0 HA GLU A 15 6.589 7.222 7.544 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.140 9.868 6.065 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.265 9.422 7.516 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.409 9.209 8.772 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.316 9.579 7.320 1.00 0.00 H new ATOM 244 N SER A 16 4.830 7.743 4.788 1.00 0.00 N ATOM 245 CA SER A 16 3.601 7.289 4.068 1.00 0.00 C ATOM 246 C SER A 16 3.688 5.788 3.772 1.00 0.00 C ATOM 247 O SER A 16 2.728 5.055 3.914 1.00 0.00 O ATOM 248 CB SER A 16 3.486 8.050 2.749 1.00 0.00 C ATOM 249 OG SER A 16 3.362 9.440 3.019 1.00 0.00 O ATOM 0 H SER A 16 5.396 8.426 4.285 1.00 0.00 H new ATOM 0 HA SER A 16 2.729 7.482 4.693 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.365 7.865 2.131 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.621 7.698 2.187 1.00 0.00 H new ATOM 0 HG SER A 16 2.978 9.892 2.239 1.00 0.00 H new ATOM 255 N VAL A 17 4.835 5.334 3.356 1.00 0.00 N ATOM 256 CA VAL A 17 5.001 3.884 3.038 1.00 0.00 C ATOM 257 C VAL A 17 4.810 3.045 4.309 1.00 0.00 C ATOM 258 O VAL A 17 4.147 2.026 4.304 1.00 0.00 O ATOM 259 CB VAL A 17 6.415 3.650 2.488 1.00 0.00 C ATOM 260 CG1 VAL A 17 6.710 2.147 2.429 1.00 0.00 C ATOM 261 CG2 VAL A 17 6.522 4.243 1.082 1.00 0.00 C ATOM 0 H VAL A 17 5.670 5.904 3.221 1.00 0.00 H new ATOM 0 HA VAL A 17 4.257 3.589 2.297 1.00 0.00 H new ATOM 0 HB VAL A 17 7.138 4.133 3.146 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.715 1.989 2.038 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.639 1.723 3.431 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.986 1.659 1.777 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.526 4.076 0.692 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.795 3.762 0.428 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.322 5.314 1.122 1.00 0.00 H new ATOM 271 N GLN A 18 5.399 3.468 5.392 1.00 0.00 N ATOM 272 CA GLN A 18 5.278 2.695 6.662 1.00 0.00 C ATOM 273 C GLN A 18 3.800 2.495 7.014 1.00 0.00 C ATOM 274 O GLN A 18 3.376 1.416 7.385 1.00 0.00 O ATOM 275 CB GLN A 18 5.959 3.476 7.791 1.00 0.00 C ATOM 276 CG GLN A 18 5.890 2.666 9.088 1.00 0.00 C ATOM 277 CD GLN A 18 6.705 3.367 10.180 1.00 0.00 C ATOM 278 OE1 GLN A 18 7.535 4.207 9.896 1.00 0.00 O ATOM 279 NE2 GLN A 18 6.498 3.050 11.431 1.00 0.00 N ATOM 0 H GLN A 18 5.960 4.317 5.454 1.00 0.00 H new ATOM 0 HA GLN A 18 5.754 1.722 6.537 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.998 3.679 7.532 1.00 0.00 H new ATOM 0 HB3 GLN A 18 5.470 4.441 7.926 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.853 2.560 9.407 1.00 0.00 H new ATOM 0 HG3 GLN A 18 6.277 1.661 8.921 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.801 2.345 11.670 1.00 0.00 H new ATOM 0 HE22 GLN A 18 7.033 3.508 12.168 1.00 0.00 H new ATOM 288 N ILE A 19 3.013 3.527 6.897 1.00 0.00 N ATOM 289 CA ILE A 19 1.561 3.406 7.222 1.00 0.00 C ATOM 290 C ILE A 19 0.891 2.455 6.223 1.00 0.00 C ATOM 291 O ILE A 19 0.088 1.614 6.582 1.00 0.00 O ATOM 292 CB ILE A 19 0.905 4.785 7.129 1.00 0.00 C ATOM 293 CG1 ILE A 19 1.448 5.681 8.243 1.00 0.00 C ATOM 294 CG2 ILE A 19 -0.613 4.645 7.286 1.00 0.00 C ATOM 295 CD1 ILE A 19 1.017 7.128 8.000 1.00 0.00 C ATOM 0 H ILE A 19 3.312 4.453 6.590 1.00 0.00 H new ATOM 0 HA ILE A 19 1.445 3.013 8.232 1.00 0.00 H new ATOM 0 HB ILE A 19 1.130 5.228 6.159 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.078 5.339 9.210 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.536 5.617 8.277 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.078 5.629 7.219 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.003 4.005 6.495 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.839 4.202 8.256 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.406 7.762 8.796 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.408 7.468 7.041 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.071 7.186 7.989 1.00 0.00 H new ATOM 307 N LEU A 20 1.213 2.595 4.970 1.00 0.00 N ATOM 308 CA LEU A 20 0.605 1.715 3.927 1.00 0.00 C ATOM 309 C LEU A 20 1.026 0.262 4.160 1.00 0.00 C ATOM 310 O LEU A 20 0.238 -0.656 4.033 1.00 0.00 O ATOM 311 CB LEU A 20 1.084 2.167 2.548 1.00 0.00 C ATOM 312 CG LEU A 20 0.483 3.539 2.209 1.00 0.00 C ATOM 313 CD1 LEU A 20 1.151 4.094 0.943 1.00 0.00 C ATOM 314 CD2 LEU A 20 -1.040 3.419 1.982 1.00 0.00 C ATOM 0 H LEU A 20 1.876 3.285 4.617 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.481 1.785 3.984 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.172 2.223 2.532 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.791 1.436 1.794 1.00 0.00 H new ATOM 0 HG LEU A 20 0.661 4.217 3.044 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.724 5.068 0.703 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.222 4.200 1.113 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.982 3.409 0.112 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.451 4.400 1.743 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.232 2.734 1.156 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.514 3.038 2.887 1.00 0.00 H new ATOM 326 N ARG A 21 2.266 0.053 4.499 1.00 0.00 N ATOM 327 CA ARG A 21 2.756 -1.337 4.742 1.00 0.00 C ATOM 328 C ARG A 21 2.003 -1.951 5.926 1.00 0.00 C ATOM 329 O ARG A 21 1.642 -3.113 5.915 1.00 0.00 O ATOM 330 CB ARG A 21 4.254 -1.296 5.062 1.00 0.00 C ATOM 331 CG ARG A 21 5.045 -0.978 3.790 1.00 0.00 C ATOM 332 CD ARG A 21 6.531 -0.817 4.132 1.00 0.00 C ATOM 333 NE ARG A 21 7.072 -2.109 4.644 1.00 0.00 N ATOM 334 CZ ARG A 21 7.555 -3.008 3.824 1.00 0.00 C ATOM 335 NH1 ARG A 21 7.591 -2.780 2.538 1.00 0.00 N ATOM 336 NH2 ARG A 21 8.010 -4.134 4.297 1.00 0.00 N ATOM 0 H ARG A 21 2.966 0.785 4.619 1.00 0.00 H new ATOM 0 HA ARG A 21 2.584 -1.942 3.852 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.453 -0.542 5.823 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.575 -2.254 5.471 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.914 -1.777 3.060 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.666 -0.064 3.333 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.086 -0.504 3.247 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.659 -0.036 4.881 1.00 0.00 H new ATOM 0 HE ARG A 21 7.066 -2.295 5.647 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.241 -1.897 2.167 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.969 -3.485 1.905 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.989 -4.311 5.301 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.387 -4.838 3.663 1.00 0.00 H new ATOM 350 N ASP A 22 1.763 -1.177 6.944 1.00 0.00 N ATOM 351 CA ASP A 22 1.034 -1.703 8.136 1.00 0.00 C ATOM 352 C ASP A 22 -0.387 -2.110 7.734 1.00 0.00 C ATOM 353 O ASP A 22 -0.902 -3.130 8.154 1.00 0.00 O ATOM 354 CB ASP A 22 0.953 -0.605 9.199 1.00 0.00 C ATOM 355 CG ASP A 22 2.332 -0.393 9.826 1.00 0.00 C ATOM 356 OD1 ASP A 22 3.187 -1.240 9.630 1.00 0.00 O ATOM 357 OD2 ASP A 22 2.510 0.616 10.491 1.00 0.00 O ATOM 0 H ASP A 22 2.040 -0.197 7.005 1.00 0.00 H new ATOM 0 HA ASP A 22 1.565 -2.570 8.531 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.600 0.324 8.751 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.232 -0.882 9.968 1.00 0.00 H new ATOM 362 N TRP A 23 -1.019 -1.310 6.925 1.00 0.00 N ATOM 363 CA TRP A 23 -2.410 -1.619 6.482 1.00 0.00 C ATOM 364 C TRP A 23 -2.401 -2.870 5.598 1.00 0.00 C ATOM 365 O TRP A 23 -3.265 -3.721 5.688 1.00 0.00 O ATOM 366 CB TRP A 23 -2.946 -0.436 5.677 1.00 0.00 C ATOM 367 CG TRP A 23 -4.400 -0.635 5.402 1.00 0.00 C ATOM 368 CD1 TRP A 23 -4.914 -1.157 4.266 1.00 0.00 C ATOM 369 CD2 TRP A 23 -5.535 -0.316 6.256 1.00 0.00 C ATOM 370 NE1 TRP A 23 -6.292 -1.186 4.372 1.00 0.00 N ATOM 371 CE2 TRP A 23 -6.723 -0.677 5.581 1.00 0.00 C ATOM 372 CE3 TRP A 23 -5.646 0.244 7.542 1.00 0.00 C ATOM 373 CZ2 TRP A 23 -7.978 -0.490 6.160 1.00 0.00 C ATOM 374 CZ3 TRP A 23 -6.908 0.435 8.128 1.00 0.00 C ATOM 375 CH2 TRP A 23 -8.071 0.067 7.438 1.00 0.00 C ATOM 0 H TRP A 23 -0.630 -0.446 6.547 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.043 -1.796 7.352 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.794 0.491 6.229 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.398 -0.343 4.740 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.342 -1.496 3.415 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -6.914 -1.540 3.646 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.755 0.529 8.082 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -8.872 -0.774 5.624 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.983 0.867 9.115 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -9.039 0.214 7.894 1.00 0.00 H new ATOM 386 N LEU A 24 -1.432 -2.972 4.736 1.00 0.00 N ATOM 387 CA LEU A 24 -1.355 -4.152 3.826 1.00 0.00 C ATOM 388 C LEU A 24 -1.156 -5.432 4.645 1.00 0.00 C ATOM 389 O LEU A 24 -1.762 -6.455 4.387 1.00 0.00 O ATOM 390 CB LEU A 24 -0.166 -3.975 2.870 1.00 0.00 C ATOM 391 CG LEU A 24 -0.031 -5.206 1.957 1.00 0.00 C ATOM 392 CD1 LEU A 24 -1.336 -5.421 1.173 1.00 0.00 C ATOM 393 CD2 LEU A 24 1.131 -4.989 0.979 1.00 0.00 C ATOM 0 H LEU A 24 -0.685 -2.287 4.620 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.282 -4.229 3.258 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.306 -3.079 2.266 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.752 -3.834 3.441 1.00 0.00 H new ATOM 0 HG LEU A 24 0.166 -6.088 2.566 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.234 -6.294 0.529 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.158 -5.580 1.871 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.543 -4.542 0.563 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.229 -5.860 0.331 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.935 -4.105 0.372 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.056 -4.847 1.538 1.00 0.00 H new ATOM 405 N TYR A 25 -0.299 -5.379 5.622 1.00 0.00 N ATOM 406 CA TYR A 25 -0.030 -6.585 6.462 1.00 0.00 C ATOM 407 C TYR A 25 -1.304 -6.995 7.208 1.00 0.00 C ATOM 408 O TYR A 25 -1.632 -8.162 7.313 1.00 0.00 O ATOM 409 CB TYR A 25 1.078 -6.248 7.475 1.00 0.00 C ATOM 410 CG TYR A 25 2.436 -6.497 6.855 1.00 0.00 C ATOM 411 CD1 TYR A 25 2.746 -5.951 5.603 1.00 0.00 C ATOM 412 CD2 TYR A 25 3.382 -7.282 7.528 1.00 0.00 C ATOM 413 CE1 TYR A 25 3.995 -6.194 5.025 1.00 0.00 C ATOM 414 CE2 TYR A 25 4.632 -7.520 6.950 1.00 0.00 C ATOM 415 CZ TYR A 25 4.939 -6.977 5.699 1.00 0.00 C ATOM 416 OH TYR A 25 6.170 -7.215 5.126 1.00 0.00 O ATOM 0 H TYR A 25 0.233 -4.548 5.880 1.00 0.00 H new ATOM 0 HA TYR A 25 0.288 -7.412 5.827 1.00 0.00 H new ATOM 0 HB2 TYR A 25 0.995 -5.206 7.784 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.961 -6.857 8.371 1.00 0.00 H new ATOM 0 HD1 TYR A 25 2.020 -5.342 5.084 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.145 -7.703 8.494 1.00 0.00 H new ATOM 0 HE1 TYR A 25 4.232 -5.777 4.057 1.00 0.00 H new ATOM 0 HE2 TYR A 25 5.361 -8.124 7.470 1.00 0.00 H new ATOM 0 HH TYR A 25 6.707 -7.775 5.725 1.00 0.00 H new ATOM 426 N GLU A 26 -2.012 -6.040 7.736 1.00 0.00 N ATOM 427 CA GLU A 26 -3.260 -6.362 8.490 1.00 0.00 C ATOM 428 C GLU A 26 -4.337 -6.874 7.529 1.00 0.00 C ATOM 429 O GLU A 26 -5.075 -7.792 7.833 1.00 0.00 O ATOM 430 CB GLU A 26 -3.764 -5.097 9.185 1.00 0.00 C ATOM 431 CG GLU A 26 -2.786 -4.704 10.293 1.00 0.00 C ATOM 432 CD GLU A 26 -3.236 -3.394 10.946 1.00 0.00 C ATOM 433 OE1 GLU A 26 -4.239 -2.851 10.513 1.00 0.00 O ATOM 434 OE2 GLU A 26 -2.569 -2.958 11.871 1.00 0.00 O ATOM 0 H GLU A 26 -1.783 -5.048 7.680 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.045 -7.134 9.229 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.859 -4.285 8.464 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.756 -5.269 9.604 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -2.735 -5.495 11.042 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -1.783 -4.589 9.881 1.00 0.00 H new ATOM 441 N HIS A 27 -4.429 -6.285 6.370 1.00 0.00 N ATOM 442 CA HIS A 27 -5.453 -6.721 5.373 1.00 0.00 C ATOM 443 C HIS A 27 -4.815 -7.717 4.402 1.00 0.00 C ATOM 444 O HIS A 27 -5.220 -7.848 3.264 1.00 0.00 O ATOM 445 CB HIS A 27 -5.965 -5.498 4.612 1.00 0.00 C ATOM 446 CG HIS A 27 -6.754 -4.624 5.550 1.00 0.00 C ATOM 447 ND1 HIS A 27 -8.057 -4.924 5.915 1.00 0.00 N ATOM 448 CD2 HIS A 27 -6.437 -3.463 6.212 1.00 0.00 C ATOM 449 CE1 HIS A 27 -8.474 -3.964 6.761 1.00 0.00 C ATOM 450 NE2 HIS A 27 -7.526 -3.049 6.975 1.00 0.00 N ATOM 0 H HIS A 27 -3.835 -5.514 6.066 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.290 -7.202 5.880 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -5.128 -4.939 4.193 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.590 -5.811 3.776 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.489 -2.950 6.150 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.455 -3.937 7.211 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.586 -2.223 7.570 1.00 0.00 H new ATOM 458 N ARG A 28 -3.819 -8.425 4.860 1.00 0.00 N ATOM 459 CA ARG A 28 -3.134 -9.428 3.994 1.00 0.00 C ATOM 460 C ARG A 28 -4.090 -10.588 3.694 1.00 0.00 C ATOM 461 O ARG A 28 -4.110 -11.131 2.608 1.00 0.00 O ATOM 462 CB ARG A 28 -1.895 -9.960 4.725 1.00 0.00 C ATOM 463 CG ARG A 28 -2.312 -10.666 6.024 1.00 0.00 C ATOM 464 CD ARG A 28 -1.064 -11.066 6.824 1.00 0.00 C ATOM 465 NE ARG A 28 -0.336 -12.152 6.109 1.00 0.00 N ATOM 466 CZ ARG A 28 0.761 -12.663 6.612 1.00 0.00 C ATOM 467 NH1 ARG A 28 1.241 -12.219 7.743 1.00 0.00 N ATOM 468 NH2 ARG A 28 1.380 -13.619 5.977 1.00 0.00 N ATOM 0 H ARG A 28 -3.447 -8.351 5.807 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.835 -8.959 3.057 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.354 -10.654 4.082 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.215 -9.138 4.950 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.942 -10.006 6.621 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.906 -11.550 5.793 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.412 -10.203 6.955 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.351 -11.402 7.820 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.695 -12.501 5.220 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.761 -11.469 8.241 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.095 -12.622 8.128 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.010 -13.966 5.092 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.234 -14.019 6.365 1.00 0.00 H new ATOM 482 N TYR A 29 -4.881 -10.970 4.660 1.00 0.00 N ATOM 483 CA TYR A 29 -5.837 -12.096 4.451 1.00 0.00 C ATOM 484 C TYR A 29 -7.128 -11.558 3.826 1.00 0.00 C ATOM 485 O TYR A 29 -7.983 -12.305 3.392 1.00 0.00 O ATOM 486 CB TYR A 29 -6.156 -12.739 5.803 1.00 0.00 C ATOM 487 CG TYR A 29 -4.884 -13.266 6.432 1.00 0.00 C ATOM 488 CD1 TYR A 29 -4.197 -14.325 5.829 1.00 0.00 C ATOM 489 CD2 TYR A 29 -4.395 -12.703 7.623 1.00 0.00 C ATOM 490 CE1 TYR A 29 -3.023 -14.822 6.409 1.00 0.00 C ATOM 491 CE2 TYR A 29 -3.221 -13.201 8.201 1.00 0.00 C ATOM 492 CZ TYR A 29 -2.534 -14.260 7.594 1.00 0.00 C ATOM 493 OH TYR A 29 -1.378 -14.750 8.165 1.00 0.00 O ATOM 0 H TYR A 29 -4.906 -10.549 5.589 1.00 0.00 H new ATOM 0 HA TYR A 29 -5.394 -12.837 3.786 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -6.623 -12.008 6.463 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -6.871 -13.551 5.670 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.573 -14.760 4.915 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -4.924 -11.887 8.092 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.495 -15.640 5.941 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.845 -12.768 9.116 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.178 -14.247 8.982 1.00 0.00 H new ATOM 503 N ASN A 30 -7.266 -10.261 3.773 1.00 0.00 N ATOM 504 CA ASN A 30 -8.494 -9.653 3.172 1.00 0.00 C ATOM 505 C ASN A 30 -8.230 -9.342 1.695 1.00 0.00 C ATOM 506 O ASN A 30 -8.910 -9.831 0.813 1.00 0.00 O ATOM 507 CB ASN A 30 -8.820 -8.351 3.909 1.00 0.00 C ATOM 508 CG ASN A 30 -9.284 -8.665 5.332 1.00 0.00 C ATOM 509 OD1 ASN A 30 -9.797 -9.734 5.595 1.00 0.00 O ATOM 510 ND2 ASN A 30 -9.120 -7.771 6.271 1.00 0.00 N ATOM 0 H ASN A 30 -6.580 -9.591 4.121 1.00 0.00 H new ATOM 0 HA ASN A 30 -9.330 -10.347 3.259 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.940 -7.708 3.937 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.598 -7.805 3.375 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -9.423 -7.971 7.224 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -8.689 -6.873 6.051 1.00 0.00 H new ATOM 517 N ALA A 31 -7.240 -8.529 1.432 1.00 0.00 N ATOM 518 CA ALA A 31 -6.895 -8.158 0.023 1.00 0.00 C ATOM 519 C ALA A 31 -8.173 -7.917 -0.795 1.00 0.00 C ATOM 520 O ALA A 31 -8.782 -8.831 -1.315 1.00 0.00 O ATOM 521 CB ALA A 31 -6.061 -9.272 -0.616 1.00 0.00 C ATOM 0 H ALA A 31 -6.647 -8.100 2.142 1.00 0.00 H new ATOM 0 HA ALA A 31 -6.312 -7.237 0.033 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.812 -8.998 -1.641 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.143 -9.413 -0.045 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -6.633 -10.200 -0.617 1.00 0.00 H new ATOM 527 N TYR A 32 -8.568 -6.679 -0.913 1.00 0.00 N ATOM 528 CA TYR A 32 -9.798 -6.352 -1.693 1.00 0.00 C ATOM 529 C TYR A 32 -9.762 -4.878 -2.114 1.00 0.00 C ATOM 530 O TYR A 32 -10.511 -4.066 -1.613 1.00 0.00 O ATOM 531 CB TYR A 32 -11.039 -6.610 -0.831 1.00 0.00 C ATOM 532 CG TYR A 32 -11.021 -5.710 0.388 1.00 0.00 C ATOM 533 CD1 TYR A 32 -10.094 -5.939 1.413 1.00 0.00 C ATOM 534 CD2 TYR A 32 -11.940 -4.657 0.500 1.00 0.00 C ATOM 535 CE1 TYR A 32 -10.082 -5.114 2.545 1.00 0.00 C ATOM 536 CE2 TYR A 32 -11.926 -3.832 1.631 1.00 0.00 C ATOM 537 CZ TYR A 32 -11.000 -4.062 2.654 1.00 0.00 C ATOM 538 OH TYR A 32 -10.987 -3.251 3.770 1.00 0.00 O ATOM 0 H TYR A 32 -8.091 -5.876 -0.502 1.00 0.00 H new ATOM 0 HA TYR A 32 -9.840 -6.982 -2.582 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -11.941 -6.427 -1.415 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -11.066 -7.655 -0.521 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -9.388 -6.752 1.330 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -12.659 -4.482 -0.287 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -9.365 -5.289 3.333 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -12.630 -3.018 1.714 1.00 0.00 H new ATOM 0 HH TYR A 32 -10.935 -2.313 3.492 1.00 0.00 H new ATOM 548 N PRO A 33 -8.893 -4.540 -3.035 1.00 0.00 N ATOM 549 CA PRO A 33 -8.754 -3.142 -3.546 1.00 0.00 C ATOM 550 C PRO A 33 -10.082 -2.572 -4.070 1.00 0.00 C ATOM 551 O PRO A 33 -10.819 -3.229 -4.782 1.00 0.00 O ATOM 552 CB PRO A 33 -7.722 -3.277 -4.680 1.00 0.00 C ATOM 553 CG PRO A 33 -6.943 -4.503 -4.335 1.00 0.00 C ATOM 554 CD PRO A 33 -7.940 -5.453 -3.681 1.00 0.00 C ATOM 0 HA PRO A 33 -8.449 -2.448 -2.763 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -8.209 -3.377 -5.650 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -7.077 -2.400 -4.736 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -6.502 -4.950 -5.226 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -6.123 -4.268 -3.657 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -8.429 -6.093 -4.416 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -7.457 -6.110 -2.958 1.00 0.00 H new ATOM 562 N SER A 34 -10.383 -1.352 -3.717 1.00 0.00 N ATOM 563 CA SER A 34 -11.655 -0.724 -4.180 1.00 0.00 C ATOM 564 C SER A 34 -11.589 0.794 -4.003 1.00 0.00 C ATOM 565 O SER A 34 -10.655 1.328 -3.435 1.00 0.00 O ATOM 566 CB SER A 34 -12.827 -1.273 -3.368 1.00 0.00 C ATOM 567 OG SER A 34 -12.883 -2.682 -3.523 1.00 0.00 O ATOM 0 H SER A 34 -9.800 -0.760 -3.125 1.00 0.00 H new ATOM 0 HA SER A 34 -11.797 -0.958 -5.235 1.00 0.00 H new ATOM 0 HB2 SER A 34 -12.708 -1.015 -2.316 1.00 0.00 H new ATOM 0 HB3 SER A 34 -13.760 -0.821 -3.703 1.00 0.00 H new ATOM 0 HG SER A 34 -12.445 -2.936 -4.362 1.00 0.00 H new ATOM 573 N GLU A 35 -12.584 1.486 -4.483 1.00 0.00 N ATOM 574 CA GLU A 35 -12.611 2.972 -4.353 1.00 0.00 C ATOM 575 C GLU A 35 -12.669 3.353 -2.870 1.00 0.00 C ATOM 576 O GLU A 35 -12.006 4.268 -2.422 1.00 0.00 O ATOM 577 CB GLU A 35 -13.865 3.509 -5.053 1.00 0.00 C ATOM 578 CG GLU A 35 -13.800 5.036 -5.131 1.00 0.00 C ATOM 579 CD GLU A 35 -12.722 5.446 -6.135 1.00 0.00 C ATOM 580 OE1 GLU A 35 -12.196 4.569 -6.800 1.00 0.00 O ATOM 581 OE2 GLU A 35 -12.442 6.630 -6.223 1.00 0.00 O ATOM 0 H GLU A 35 -13.388 1.083 -4.965 1.00 0.00 H new ATOM 0 HA GLU A 35 -11.715 3.397 -4.807 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -13.942 3.087 -6.055 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -14.757 3.201 -4.508 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -14.767 5.437 -5.434 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -13.576 5.452 -4.149 1.00 0.00 H new ATOM 588 N GLN A 36 -13.465 2.653 -2.112 1.00 0.00 N ATOM 589 CA GLN A 36 -13.582 2.957 -0.655 1.00 0.00 C ATOM 590 C GLN A 36 -12.266 2.601 0.049 1.00 0.00 C ATOM 591 O GLN A 36 -11.791 3.317 0.910 1.00 0.00 O ATOM 592 CB GLN A 36 -14.713 2.118 -0.057 1.00 0.00 C ATOM 593 CG GLN A 36 -16.049 2.520 -0.688 1.00 0.00 C ATOM 594 CD GLN A 36 -16.395 3.959 -0.300 1.00 0.00 C ATOM 595 OE1 GLN A 36 -16.281 4.862 -1.105 1.00 0.00 O ATOM 596 NE2 GLN A 36 -16.816 4.214 0.910 1.00 0.00 N ATOM 0 H GLN A 36 -14.043 1.879 -2.439 1.00 0.00 H new ATOM 0 HA GLN A 36 -13.794 4.017 -0.519 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -14.523 1.059 -0.231 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -14.753 2.262 1.023 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -15.991 2.430 -1.773 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -16.837 1.845 -0.354 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -16.912 3.457 1.587 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -17.049 5.170 1.178 1.00 0.00 H new ATOM 605 N GLU A 37 -11.681 1.491 -0.311 1.00 0.00 N ATOM 606 CA GLU A 37 -10.401 1.071 0.335 1.00 0.00 C ATOM 607 C GLU A 37 -9.280 2.041 -0.054 1.00 0.00 C ATOM 608 O GLU A 37 -8.546 2.533 0.780 1.00 0.00 O ATOM 609 CB GLU A 37 -10.035 -0.335 -0.151 1.00 0.00 C ATOM 610 CG GLU A 37 -8.831 -0.860 0.637 1.00 0.00 C ATOM 611 CD GLU A 37 -9.252 -1.146 2.078 1.00 0.00 C ATOM 612 OE1 GLU A 37 -10.438 -1.081 2.353 1.00 0.00 O ATOM 613 OE2 GLU A 37 -8.379 -1.423 2.884 1.00 0.00 O ATOM 0 H GLU A 37 -12.034 0.855 -1.026 1.00 0.00 H new ATOM 0 HA GLU A 37 -10.524 1.075 1.418 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -10.885 -1.006 -0.024 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -9.803 -0.313 -1.216 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -8.446 -1.768 0.172 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -8.024 -0.127 0.621 1.00 0.00 H new ATOM 620 N LYS A 38 -9.149 2.317 -1.322 1.00 0.00 N ATOM 621 CA LYS A 38 -8.083 3.254 -1.786 1.00 0.00 C ATOM 622 C LYS A 38 -8.371 4.660 -1.252 1.00 0.00 C ATOM 623 O LYS A 38 -7.481 5.382 -0.840 1.00 0.00 O ATOM 624 CB LYS A 38 -8.067 3.291 -3.316 1.00 0.00 C ATOM 625 CG LYS A 38 -7.589 1.944 -3.861 1.00 0.00 C ATOM 626 CD LYS A 38 -7.599 1.979 -5.392 1.00 0.00 C ATOM 627 CE LYS A 38 -7.182 0.611 -5.941 1.00 0.00 C ATOM 628 NZ LYS A 38 -5.817 0.272 -5.446 1.00 0.00 N ATOM 0 H LYS A 38 -9.737 1.933 -2.062 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.116 2.912 -1.417 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -9.065 3.513 -3.694 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -7.410 4.088 -3.663 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.584 1.729 -3.498 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -8.236 1.144 -3.501 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -8.594 2.239 -5.753 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -6.918 2.750 -5.752 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -7.894 -0.152 -5.626 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -7.192 0.626 -7.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -5.588 -0.709 -5.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -5.122 0.915 -5.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -5.788 0.373 -4.411 1.00 0.00 H new ATOM 642 N ALA A 39 -9.614 5.050 -1.263 1.00 0.00 N ATOM 643 CA ALA A 39 -9.984 6.406 -0.768 1.00 0.00 C ATOM 644 C ALA A 39 -9.640 6.519 0.718 1.00 0.00 C ATOM 645 O ALA A 39 -9.174 7.540 1.189 1.00 0.00 O ATOM 646 CB ALA A 39 -11.489 6.616 -0.955 1.00 0.00 C ATOM 0 H ALA A 39 -10.395 4.485 -1.596 1.00 0.00 H new ATOM 0 HA ALA A 39 -9.433 7.162 -1.327 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -11.766 7.607 -0.594 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -11.740 6.532 -2.012 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -12.035 5.859 -0.391 1.00 0.00 H new ATOM 652 N LEU A 40 -9.868 5.472 1.460 1.00 0.00 N ATOM 653 CA LEU A 40 -9.561 5.510 2.918 1.00 0.00 C ATOM 654 C LEU A 40 -8.048 5.705 3.112 1.00 0.00 C ATOM 655 O LEU A 40 -7.600 6.520 3.895 1.00 0.00 O ATOM 656 CB LEU A 40 -9.991 4.177 3.556 1.00 0.00 C ATOM 657 CG LEU A 40 -10.253 4.369 5.057 1.00 0.00 C ATOM 658 CD1 LEU A 40 -10.812 3.072 5.652 1.00 0.00 C ATOM 659 CD2 LEU A 40 -8.951 4.759 5.781 1.00 0.00 C ATOM 0 H LEU A 40 -10.254 4.591 1.120 1.00 0.00 H new ATOM 0 HA LEU A 40 -10.098 6.333 3.389 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.891 3.805 3.067 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -9.214 3.427 3.408 1.00 0.00 H new ATOM 0 HG LEU A 40 -10.980 5.170 5.190 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -10.997 3.211 6.717 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -11.746 2.815 5.152 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -10.091 2.267 5.511 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -9.152 4.892 6.844 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -8.210 3.971 5.647 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -8.568 5.691 5.365 1.00 0.00 H new ATOM 671 N LEU A 41 -7.266 4.955 2.391 1.00 0.00 N ATOM 672 CA LEU A 41 -5.782 5.068 2.515 1.00 0.00 C ATOM 673 C LEU A 41 -5.334 6.453 2.051 1.00 0.00 C ATOM 674 O LEU A 41 -4.465 7.072 2.635 1.00 0.00 O ATOM 675 CB LEU A 41 -5.119 4.009 1.633 1.00 0.00 C ATOM 676 CG LEU A 41 -5.414 2.608 2.190 1.00 0.00 C ATOM 677 CD1 LEU A 41 -4.949 1.550 1.180 1.00 0.00 C ATOM 678 CD2 LEU A 41 -4.686 2.398 3.534 1.00 0.00 C ATOM 0 H LEU A 41 -7.590 4.263 1.716 1.00 0.00 H new ATOM 0 HA LEU A 41 -5.494 4.919 3.556 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.490 4.090 0.611 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.043 4.176 1.595 1.00 0.00 H new ATOM 0 HG LEU A 41 -6.487 2.512 2.356 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.157 0.555 1.573 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -5.481 1.687 0.239 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.878 1.656 1.010 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.906 1.401 3.915 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.611 2.501 3.386 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -5.026 3.144 4.252 1.00 0.00 H new ATOM 690 N SER A 42 -5.927 6.939 1.000 1.00 0.00 N ATOM 691 CA SER A 42 -5.543 8.279 0.468 1.00 0.00 C ATOM 692 C SER A 42 -5.829 9.353 1.526 1.00 0.00 C ATOM 693 O SER A 42 -5.070 10.286 1.705 1.00 0.00 O ATOM 694 CB SER A 42 -6.362 8.570 -0.791 1.00 0.00 C ATOM 695 OG SER A 42 -7.745 8.539 -0.475 1.00 0.00 O ATOM 0 H SER A 42 -6.666 6.465 0.481 1.00 0.00 H new ATOM 0 HA SER A 42 -4.480 8.288 0.226 1.00 0.00 H new ATOM 0 HB2 SER A 42 -6.092 9.546 -1.195 1.00 0.00 H new ATOM 0 HB3 SER A 42 -6.138 7.833 -1.562 1.00 0.00 H new ATOM 0 HG SER A 42 -7.881 8.023 0.347 1.00 0.00 H new ATOM 701 N GLN A 43 -6.917 9.214 2.228 1.00 0.00 N ATOM 702 CA GLN A 43 -7.266 10.212 3.284 1.00 0.00 C ATOM 703 C GLN A 43 -6.245 10.141 4.424 1.00 0.00 C ATOM 704 O GLN A 43 -5.841 11.143 4.982 1.00 0.00 O ATOM 705 CB GLN A 43 -8.655 9.883 3.834 1.00 0.00 C ATOM 706 CG GLN A 43 -9.721 10.246 2.798 1.00 0.00 C ATOM 707 CD GLN A 43 -9.795 11.766 2.650 1.00 0.00 C ATOM 708 OE1 GLN A 43 -9.971 12.474 3.621 1.00 0.00 O ATOM 709 NE2 GLN A 43 -9.662 12.301 1.468 1.00 0.00 N ATOM 0 H GLN A 43 -7.584 8.450 2.118 1.00 0.00 H new ATOM 0 HA GLN A 43 -7.257 11.214 2.856 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -8.718 8.823 4.078 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -8.830 10.434 4.758 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -9.481 9.788 1.838 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -10.690 9.853 3.105 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -9.514 11.706 0.653 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -9.706 13.314 1.359 1.00 0.00 H new ATOM 718 N GLN A 44 -5.830 8.957 4.773 1.00 0.00 N ATOM 719 CA GLN A 44 -4.843 8.801 5.879 1.00 0.00 C ATOM 720 C GLN A 44 -3.511 9.454 5.491 1.00 0.00 C ATOM 721 O GLN A 44 -2.890 10.142 6.281 1.00 0.00 O ATOM 722 CB GLN A 44 -4.617 7.308 6.137 1.00 0.00 C ATOM 723 CG GLN A 44 -5.885 6.699 6.738 1.00 0.00 C ATOM 724 CD GLN A 44 -5.708 5.188 6.911 1.00 0.00 C ATOM 725 OE1 GLN A 44 -5.210 4.515 6.031 1.00 0.00 O ATOM 726 NE2 GLN A 44 -6.102 4.623 8.020 1.00 0.00 N ATOM 0 H GLN A 44 -6.133 8.085 4.338 1.00 0.00 H new ATOM 0 HA GLN A 44 -5.228 9.284 6.777 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -4.363 6.801 5.206 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -3.776 7.168 6.816 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -6.099 7.161 7.702 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -6.738 6.902 6.091 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -6.520 5.188 8.759 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.992 3.617 8.147 1.00 0.00 H new ATOM 735 N THR A 45 -3.063 9.239 4.282 1.00 0.00 N ATOM 736 CA THR A 45 -1.769 9.829 3.833 1.00 0.00 C ATOM 737 C THR A 45 -2.024 11.087 3.004 1.00 0.00 C ATOM 738 O THR A 45 -3.137 11.384 2.613 1.00 0.00 O ATOM 739 CB THR A 45 -1.016 8.806 2.978 1.00 0.00 C ATOM 740 OG1 THR A 45 -1.744 8.561 1.783 1.00 0.00 O ATOM 741 CG2 THR A 45 -0.856 7.502 3.761 1.00 0.00 C ATOM 0 H THR A 45 -3.543 8.675 3.581 1.00 0.00 H new ATOM 0 HA THR A 45 -1.175 10.092 4.708 1.00 0.00 H new ATOM 0 HB THR A 45 -0.030 9.197 2.727 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.545 8.035 1.990 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.320 6.775 3.151 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.294 7.693 4.675 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.840 7.107 4.015 1.00 0.00 H new ATOM 749 N HIS A 46 -0.983 11.818 2.734 1.00 0.00 N ATOM 750 CA HIS A 46 -1.112 13.068 1.926 1.00 0.00 C ATOM 751 C HIS A 46 -0.791 12.762 0.461 1.00 0.00 C ATOM 752 O HIS A 46 -0.284 13.597 -0.261 1.00 0.00 O ATOM 753 CB HIS A 46 -0.138 14.129 2.457 1.00 0.00 C ATOM 754 CG HIS A 46 1.288 13.643 2.350 1.00 0.00 C ATOM 755 ND1 HIS A 46 1.821 12.707 3.224 1.00 0.00 N ATOM 756 CD2 HIS A 46 2.308 13.975 1.493 1.00 0.00 C ATOM 757 CE1 HIS A 46 3.108 12.514 2.878 1.00 0.00 C ATOM 758 NE2 HIS A 46 3.455 13.264 1.829 1.00 0.00 N ATOM 0 H HIS A 46 -0.034 11.603 3.041 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.131 13.446 2.003 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -0.256 15.054 1.892 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -0.373 14.358 3.496 1.00 0.00 H new ATOM 0 HD2 HIS A 46 2.231 14.682 0.680 1.00 0.00 H new ATOM 0 HE1 HIS A 46 3.777 11.836 3.386 1.00 0.00 H new ATOM 0 HE2 HIS A 46 4.366 13.306 1.372 1.00 0.00 H new ATOM 766 N LEU A 47 -1.086 11.565 0.020 1.00 0.00 N ATOM 767 CA LEU A 47 -0.801 11.175 -1.402 1.00 0.00 C ATOM 768 C LEU A 47 -2.114 11.006 -2.167 1.00 0.00 C ATOM 769 O LEU A 47 -3.153 10.729 -1.600 1.00 0.00 O ATOM 770 CB LEU A 47 -0.026 9.860 -1.431 1.00 0.00 C ATOM 771 CG LEU A 47 1.249 9.991 -0.591 1.00 0.00 C ATOM 772 CD1 LEU A 47 1.998 8.656 -0.599 1.00 0.00 C ATOM 773 CD2 LEU A 47 2.151 11.090 -1.174 1.00 0.00 C ATOM 0 H LEU A 47 -1.515 10.833 0.586 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.206 11.958 -1.872 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -0.647 9.053 -1.043 1.00 0.00 H new ATOM 0 HB3 LEU A 47 0.229 9.600 -2.458 1.00 0.00 H new ATOM 0 HG LEU A 47 0.981 10.257 0.432 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.906 8.745 -0.002 1.00 0.00 H new ATOM 0 HD12 LEU A 47 1.361 7.879 -0.177 1.00 0.00 H new ATOM 0 HD13 LEU A 47 2.261 8.393 -1.623 1.00 0.00 H new ATOM 0 HD21 LEU A 47 3.055 11.177 -0.571 1.00 0.00 H new ATOM 0 HD22 LEU A 47 2.421 10.834 -2.198 1.00 0.00 H new ATOM 0 HD23 LEU A 47 1.618 12.040 -1.167 1.00 0.00 H new ATOM 785 N SER A 48 -2.059 11.187 -3.456 1.00 0.00 N ATOM 786 CA SER A 48 -3.282 11.059 -4.296 1.00 0.00 C ATOM 787 C SER A 48 -3.645 9.585 -4.489 1.00 0.00 C ATOM 788 O SER A 48 -2.867 8.692 -4.218 1.00 0.00 O ATOM 789 CB SER A 48 -3.023 11.708 -5.659 1.00 0.00 C ATOM 790 OG SER A 48 -2.336 10.791 -6.503 1.00 0.00 O ATOM 0 H SER A 48 -1.209 11.421 -3.969 1.00 0.00 H new ATOM 0 HA SER A 48 -4.112 11.559 -3.798 1.00 0.00 H new ATOM 0 HB2 SER A 48 -3.967 12.003 -6.118 1.00 0.00 H new ATOM 0 HB3 SER A 48 -2.432 12.615 -5.534 1.00 0.00 H new ATOM 0 HG SER A 48 -2.173 11.208 -7.375 1.00 0.00 H new ATOM 796 N THR A 49 -4.832 9.341 -4.965 1.00 0.00 N ATOM 797 CA THR A 49 -5.286 7.941 -5.194 1.00 0.00 C ATOM 798 C THR A 49 -4.395 7.276 -6.244 1.00 0.00 C ATOM 799 O THR A 49 -3.997 6.134 -6.115 1.00 0.00 O ATOM 800 CB THR A 49 -6.730 7.963 -5.705 1.00 0.00 C ATOM 801 OG1 THR A 49 -7.573 8.541 -4.719 1.00 0.00 O ATOM 802 CG2 THR A 49 -7.194 6.535 -6.002 1.00 0.00 C ATOM 0 H THR A 49 -5.515 10.059 -5.208 1.00 0.00 H new ATOM 0 HA THR A 49 -5.227 7.381 -4.261 1.00 0.00 H new ATOM 0 HB THR A 49 -6.780 8.555 -6.619 1.00 0.00 H new ATOM 0 HG1 THR A 49 -8.496 8.557 -5.047 1.00 0.00 H new ATOM 0 HG21 THR A 49 -8.222 6.554 -6.365 1.00 0.00 H new ATOM 0 HG22 THR A 49 -6.549 6.093 -6.762 1.00 0.00 H new ATOM 0 HG23 THR A 49 -7.142 5.939 -5.091 1.00 0.00 H new ATOM 810 N LEU A 50 -4.088 7.991 -7.288 1.00 0.00 N ATOM 811 CA LEU A 50 -3.233 7.418 -8.366 1.00 0.00 C ATOM 812 C LEU A 50 -1.853 7.054 -7.806 1.00 0.00 C ATOM 813 O LEU A 50 -1.291 6.022 -8.124 1.00 0.00 O ATOM 814 CB LEU A 50 -3.063 8.464 -9.479 1.00 0.00 C ATOM 815 CG LEU A 50 -2.093 7.945 -10.554 1.00 0.00 C ATOM 816 CD1 LEU A 50 -2.586 6.595 -11.092 1.00 0.00 C ATOM 817 CD2 LEU A 50 -2.020 8.959 -11.702 1.00 0.00 C ATOM 0 H LEU A 50 -4.393 8.952 -7.443 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.707 6.520 -8.761 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -4.030 8.687 -9.929 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -2.685 9.396 -9.058 1.00 0.00 H new ATOM 0 HG LEU A 50 -1.103 7.815 -10.116 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -1.895 6.232 -11.853 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.637 5.875 -10.276 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.576 6.718 -11.530 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.333 8.595 -12.466 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -3.011 9.088 -12.137 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -1.664 9.916 -11.320 1.00 0.00 H new ATOM 829 N GLN A 51 -1.302 7.901 -6.985 1.00 0.00 N ATOM 830 CA GLN A 51 0.047 7.623 -6.410 1.00 0.00 C ATOM 831 C GLN A 51 -0.011 6.374 -5.526 1.00 0.00 C ATOM 832 O GLN A 51 0.833 5.501 -5.596 1.00 0.00 O ATOM 833 CB GLN A 51 0.474 8.815 -5.552 1.00 0.00 C ATOM 834 CG GLN A 51 0.721 10.035 -6.440 1.00 0.00 C ATOM 835 CD GLN A 51 1.964 9.799 -7.298 1.00 0.00 C ATOM 836 OE1 GLN A 51 3.038 9.305 -6.745 1.00 0.00 O flip ATOM 837 NE2 GLN A 51 1.959 10.066 -8.483 1.00 0.00 N flip ATOM 0 H GLN A 51 -1.727 8.778 -6.685 1.00 0.00 H new ATOM 0 HA GLN A 51 0.759 7.462 -7.219 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -0.299 9.040 -4.817 1.00 0.00 H new ATOM 0 HB3 GLN A 51 1.380 8.569 -4.997 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -0.145 10.215 -7.077 1.00 0.00 H new ATOM 0 HG3 GLN A 51 0.855 10.925 -5.825 1.00 0.00 H new ATOM 0 HE21 GLN A 51 1.120 10.452 -8.915 1.00 0.00 H new ATOM 0 HE22 GLN A 51 2.794 9.904 -9.046 1.00 0.00 H new ATOM 846 N VAL A 52 -1.006 6.296 -4.690 1.00 0.00 N ATOM 847 CA VAL A 52 -1.145 5.119 -3.782 1.00 0.00 C ATOM 848 C VAL A 52 -1.427 3.854 -4.602 1.00 0.00 C ATOM 849 O VAL A 52 -0.884 2.797 -4.347 1.00 0.00 O ATOM 850 CB VAL A 52 -2.306 5.366 -2.815 1.00 0.00 C ATOM 851 CG1 VAL A 52 -2.568 4.103 -1.993 1.00 0.00 C ATOM 852 CG2 VAL A 52 -1.949 6.521 -1.878 1.00 0.00 C ATOM 0 H VAL A 52 -1.736 7.001 -4.594 1.00 0.00 H new ATOM 0 HA VAL A 52 -0.219 4.983 -3.224 1.00 0.00 H new ATOM 0 HB VAL A 52 -3.202 5.619 -3.381 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.395 4.281 -1.305 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -2.823 3.280 -2.661 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -1.673 3.846 -1.426 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.774 6.699 -1.189 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.052 6.267 -1.313 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -1.766 7.422 -2.464 1.00 0.00 H new ATOM 862 N CYS A 53 -2.288 3.957 -5.575 1.00 0.00 N ATOM 863 CA CYS A 53 -2.633 2.767 -6.410 1.00 0.00 C ATOM 864 C CYS A 53 -1.384 2.232 -7.127 1.00 0.00 C ATOM 865 O CYS A 53 -1.142 1.041 -7.173 1.00 0.00 O ATOM 866 CB CYS A 53 -3.687 3.172 -7.452 1.00 0.00 C ATOM 867 SG CYS A 53 -4.783 1.773 -7.789 1.00 0.00 S ATOM 0 H CYS A 53 -2.772 4.818 -5.831 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.027 1.983 -5.764 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.266 4.020 -7.086 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.198 3.493 -8.372 1.00 0.00 H new ATOM 0 HG CYS A 53 -5.674 2.122 -8.669 1.00 0.00 H new ATOM 873 N ASN A 54 -0.600 3.105 -7.692 1.00 0.00 N ATOM 874 CA ASN A 54 0.623 2.644 -8.418 1.00 0.00 C ATOM 875 C ASN A 54 1.582 1.980 -7.427 1.00 0.00 C ATOM 876 O ASN A 54 2.151 0.936 -7.688 1.00 0.00 O ATOM 877 CB ASN A 54 1.318 3.849 -9.056 1.00 0.00 C ATOM 878 CG ASN A 54 0.460 4.397 -10.199 1.00 0.00 C ATOM 879 OD1 ASN A 54 -0.622 3.761 -10.549 1.00 0.00 O flip ATOM 880 ND2 ASN A 54 0.776 5.420 -10.775 1.00 0.00 N flip ATOM 0 H ASN A 54 -0.749 4.114 -7.685 1.00 0.00 H new ATOM 0 HA ASN A 54 0.339 1.930 -9.191 1.00 0.00 H new ATOM 0 HB2 ASN A 54 1.481 4.624 -8.308 1.00 0.00 H new ATOM 0 HB3 ASN A 54 2.299 3.558 -9.432 1.00 0.00 H new ATOM 0 HD21 ASN A 54 1.623 5.918 -10.502 1.00 0.00 H new ATOM 0 HD22 ASN A 54 0.194 5.780 -11.532 1.00 0.00 H new ATOM 887 N TRP A 55 1.748 2.579 -6.283 1.00 0.00 N ATOM 888 CA TRP A 55 2.651 2.002 -5.243 1.00 0.00 C ATOM 889 C TRP A 55 2.032 0.708 -4.703 1.00 0.00 C ATOM 890 O TRP A 55 2.711 -0.259 -4.427 1.00 0.00 O ATOM 891 CB TRP A 55 2.819 3.012 -4.106 1.00 0.00 C ATOM 892 CG TRP A 55 3.528 2.374 -2.950 1.00 0.00 C ATOM 893 CD1 TRP A 55 4.858 2.450 -2.716 1.00 0.00 C ATOM 894 CD2 TRP A 55 2.968 1.568 -1.874 1.00 0.00 C ATOM 895 NE1 TRP A 55 5.150 1.748 -1.561 1.00 0.00 N ATOM 896 CE2 TRP A 55 4.019 1.184 -1.006 1.00 0.00 C ATOM 897 CE3 TRP A 55 1.664 1.138 -1.566 1.00 0.00 C ATOM 898 CZ2 TRP A 55 3.786 0.402 0.124 1.00 0.00 C ATOM 899 CZ3 TRP A 55 1.428 0.350 -0.428 1.00 0.00 C ATOM 900 CH2 TRP A 55 2.485 -0.018 0.414 1.00 0.00 C ATOM 0 H TRP A 55 1.293 3.453 -6.019 1.00 0.00 H new ATOM 0 HA TRP A 55 3.627 1.782 -5.676 1.00 0.00 H new ATOM 0 HB2 TRP A 55 3.384 3.876 -4.457 1.00 0.00 H new ATOM 0 HB3 TRP A 55 1.843 3.378 -3.787 1.00 0.00 H new ATOM 0 HD1 TRP A 55 5.575 2.974 -3.331 1.00 0.00 H new ATOM 0 HE1 TRP A 55 6.087 1.658 -1.167 1.00 0.00 H new ATOM 0 HE3 TRP A 55 0.841 1.415 -2.208 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 4.605 0.123 0.771 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 0.424 0.025 -0.200 1.00 0.00 H new ATOM 0 HH2 TRP A 55 2.295 -0.626 1.286 1.00 0.00 H new ATOM 911 N PHE A 56 0.737 0.700 -4.549 1.00 0.00 N ATOM 912 CA PHE A 56 0.041 -0.509 -4.024 1.00 0.00 C ATOM 913 C PHE A 56 0.300 -1.702 -4.949 1.00 0.00 C ATOM 914 O PHE A 56 0.579 -2.800 -4.507 1.00 0.00 O ATOM 915 CB PHE A 56 -1.465 -0.239 -3.974 1.00 0.00 C ATOM 916 CG PHE A 56 -2.181 -1.443 -3.411 1.00 0.00 C ATOM 917 CD1 PHE A 56 -2.231 -1.643 -2.028 1.00 0.00 C ATOM 918 CD2 PHE A 56 -2.798 -2.360 -4.272 1.00 0.00 C ATOM 919 CE1 PHE A 56 -2.892 -2.760 -1.503 1.00 0.00 C ATOM 920 CE2 PHE A 56 -3.460 -3.477 -3.748 1.00 0.00 C ATOM 921 CZ PHE A 56 -3.507 -3.676 -2.363 1.00 0.00 C ATOM 0 H PHE A 56 0.125 1.487 -4.766 1.00 0.00 H new ATOM 0 HA PHE A 56 0.417 -0.734 -3.026 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -1.667 0.637 -3.357 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -1.838 -0.017 -4.974 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -1.759 -0.935 -1.364 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -2.763 -2.205 -5.340 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -2.927 -2.914 -0.435 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -3.934 -4.185 -4.412 1.00 0.00 H new ATOM 0 HZ PHE A 56 -4.018 -4.537 -1.958 1.00 0.00 H new ATOM 931 N ILE A 57 0.202 -1.491 -6.232 1.00 0.00 N ATOM 932 CA ILE A 57 0.432 -2.610 -7.195 1.00 0.00 C ATOM 933 C ILE A 57 1.880 -3.102 -7.079 1.00 0.00 C ATOM 934 O ILE A 57 2.148 -4.287 -7.028 1.00 0.00 O ATOM 935 CB ILE A 57 0.195 -2.101 -8.623 1.00 0.00 C ATOM 936 CG1 ILE A 57 -1.288 -1.773 -8.813 1.00 0.00 C ATOM 937 CG2 ILE A 57 0.614 -3.176 -9.630 1.00 0.00 C ATOM 938 CD1 ILE A 57 -1.488 -1.028 -10.136 1.00 0.00 C ATOM 0 H ILE A 57 -0.027 -0.593 -6.658 1.00 0.00 H new ATOM 0 HA ILE A 57 -0.252 -3.428 -6.968 1.00 0.00 H new ATOM 0 HB ILE A 57 0.789 -1.202 -8.787 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -1.876 -2.691 -8.809 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -1.644 -1.162 -7.983 1.00 0.00 H new ATOM 0 HG21 ILE A 57 0.444 -2.811 -10.643 1.00 0.00 H new ATOM 0 HG22 ILE A 57 1.672 -3.405 -9.499 1.00 0.00 H new ATOM 0 HG23 ILE A 57 0.025 -4.078 -9.466 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -2.545 -0.797 -10.267 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -0.913 -0.102 -10.123 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -1.149 -1.654 -10.961 1.00 0.00 H new ATOM 950 N ASN A 58 2.813 -2.194 -7.039 1.00 0.00 N ATOM 951 CA ASN A 58 4.246 -2.595 -6.934 1.00 0.00 C ATOM 952 C ASN A 58 4.527 -3.171 -5.538 1.00 0.00 C ATOM 953 O ASN A 58 5.153 -4.206 -5.387 1.00 0.00 O ATOM 954 CB ASN A 58 5.119 -1.358 -7.152 1.00 0.00 C ATOM 955 CG ASN A 58 6.592 -1.726 -6.982 1.00 0.00 C ATOM 956 OD1 ASN A 58 7.073 -2.654 -7.603 1.00 0.00 O ATOM 957 ND2 ASN A 58 7.336 -1.035 -6.162 1.00 0.00 N ATOM 0 H ASN A 58 2.646 -1.188 -7.074 1.00 0.00 H new ATOM 0 HA ASN A 58 4.469 -3.353 -7.685 1.00 0.00 H new ATOM 0 HB2 ASN A 58 4.949 -0.953 -8.150 1.00 0.00 H new ATOM 0 HB3 ASN A 58 4.845 -0.579 -6.441 1.00 0.00 H new ATOM 0 HD21 ASN A 58 8.320 -1.274 -6.042 1.00 0.00 H new ATOM 0 HD22 ASN A 58 6.933 -0.256 -5.641 1.00 0.00 H new ATOM 964 N ALA A 59 4.063 -2.502 -4.522 1.00 0.00 N ATOM 965 CA ALA A 59 4.292 -2.980 -3.127 1.00 0.00 C ATOM 966 C ALA A 59 3.621 -4.341 -2.922 1.00 0.00 C ATOM 967 O ALA A 59 4.200 -5.256 -2.374 1.00 0.00 O ATOM 968 CB ALA A 59 3.680 -1.976 -2.149 1.00 0.00 C ATOM 0 H ALA A 59 3.529 -1.636 -4.597 1.00 0.00 H new ATOM 0 HA ALA A 59 5.364 -3.075 -2.953 1.00 0.00 H new ATOM 0 HB1 ALA A 59 3.843 -2.318 -1.127 1.00 0.00 H new ATOM 0 HB2 ALA A 59 4.150 -1.002 -2.285 1.00 0.00 H new ATOM 0 HB3 ALA A 59 2.610 -1.891 -2.337 1.00 0.00 H new ATOM 974 N ARG A 60 2.398 -4.469 -3.350 1.00 0.00 N ATOM 975 CA ARG A 60 1.673 -5.761 -3.176 1.00 0.00 C ATOM 976 C ARG A 60 2.363 -6.860 -3.995 1.00 0.00 C ATOM 977 O ARG A 60 2.551 -7.968 -3.539 1.00 0.00 O ATOM 978 CB ARG A 60 0.232 -5.598 -3.674 1.00 0.00 C ATOM 979 CG ARG A 60 -0.557 -6.885 -3.398 1.00 0.00 C ATOM 980 CD ARG A 60 -1.980 -6.750 -3.947 1.00 0.00 C ATOM 981 NE ARG A 60 -1.935 -6.614 -5.432 1.00 0.00 N ATOM 982 CZ ARG A 60 -1.864 -7.675 -6.197 1.00 0.00 C ATOM 983 NH1 ARG A 60 -1.830 -8.868 -5.671 1.00 0.00 N ATOM 984 NH2 ARG A 60 -1.834 -7.534 -7.493 1.00 0.00 N ATOM 0 H ARG A 60 1.866 -3.733 -3.815 1.00 0.00 H new ATOM 0 HA ARG A 60 1.677 -6.038 -2.122 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -0.243 -4.754 -3.174 1.00 0.00 H new ATOM 0 HB3 ARG A 60 0.228 -5.379 -4.742 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -0.057 -7.735 -3.863 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -0.588 -7.080 -2.326 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -2.571 -7.623 -3.670 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -2.469 -5.881 -3.507 1.00 0.00 H new ATOM 0 HE ARG A 60 -1.960 -5.686 -5.855 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -1.859 -8.980 -4.658 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -1.775 -9.689 -6.273 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -1.866 -6.602 -7.905 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -1.779 -8.356 -8.094 1.00 0.00 H new ATOM 998 N ARG A 61 2.732 -6.558 -5.205 1.00 0.00 N ATOM 999 CA ARG A 61 3.394 -7.579 -6.070 1.00 0.00 C ATOM 1000 C ARG A 61 4.804 -7.879 -5.553 1.00 0.00 C ATOM 1001 O ARG A 61 5.433 -8.831 -5.969 1.00 0.00 O ATOM 1002 CB ARG A 61 3.473 -7.050 -7.505 1.00 0.00 C ATOM 1003 CG ARG A 61 3.831 -8.195 -8.460 1.00 0.00 C ATOM 1004 CD ARG A 61 3.784 -7.696 -9.911 1.00 0.00 C ATOM 1005 NE ARG A 61 4.836 -6.663 -10.123 1.00 0.00 N ATOM 1006 CZ ARG A 61 4.925 -6.024 -11.263 1.00 0.00 C ATOM 1007 NH1 ARG A 61 4.087 -6.281 -12.232 1.00 0.00 N ATOM 1008 NH2 ARG A 61 5.851 -5.123 -11.429 1.00 0.00 N ATOM 0 H ARG A 61 2.604 -5.643 -5.638 1.00 0.00 H new ATOM 0 HA ARG A 61 2.810 -8.499 -6.048 1.00 0.00 H new ATOM 0 HB2 ARG A 61 2.519 -6.609 -7.793 1.00 0.00 H new ATOM 0 HB3 ARG A 61 4.222 -6.261 -7.571 1.00 0.00 H new ATOM 0 HG2 ARG A 61 4.826 -8.576 -8.229 1.00 0.00 H new ATOM 0 HG3 ARG A 61 3.134 -9.023 -8.328 1.00 0.00 H new ATOM 0 HD2 ARG A 61 3.936 -8.529 -10.597 1.00 0.00 H new ATOM 0 HD3 ARG A 61 2.801 -7.278 -10.130 1.00 0.00 H new ATOM 0 HE ARG A 61 5.494 -6.451 -9.373 1.00 0.00 H new ATOM 0 HH11 ARG A 61 3.358 -6.983 -12.103 1.00 0.00 H new ATOM 0 HH12 ARG A 61 4.162 -5.780 -13.117 1.00 0.00 H new ATOM 0 HH21 ARG A 61 6.504 -4.917 -10.673 1.00 0.00 H new ATOM 0 HH22 ARG A 61 5.923 -4.623 -12.315 1.00 0.00 H new ATOM 1022 N ARG A 62 5.306 -7.071 -4.656 1.00 0.00 N ATOM 1023 CA ARG A 62 6.684 -7.298 -4.106 1.00 0.00 C ATOM 1024 C ARG A 62 6.592 -7.790 -2.656 1.00 0.00 C ATOM 1025 O ARG A 62 7.502 -8.411 -2.142 1.00 0.00 O ATOM 1026 CB ARG A 62 7.458 -5.981 -4.136 1.00 0.00 C ATOM 1027 CG ARG A 62 8.902 -6.224 -3.681 1.00 0.00 C ATOM 1028 CD ARG A 62 9.694 -4.914 -3.753 1.00 0.00 C ATOM 1029 NE ARG A 62 9.855 -4.509 -5.178 1.00 0.00 N ATOM 1030 CZ ARG A 62 10.389 -3.356 -5.490 1.00 0.00 C ATOM 1031 NH1 ARG A 62 10.783 -2.534 -4.556 1.00 0.00 N ATOM 1032 NH2 ARG A 62 10.526 -3.026 -6.744 1.00 0.00 N ATOM 0 H ARG A 62 4.821 -6.258 -4.276 1.00 0.00 H new ATOM 0 HA ARG A 62 7.194 -8.047 -4.711 1.00 0.00 H new ATOM 0 HB2 ARG A 62 7.448 -5.564 -5.143 1.00 0.00 H new ATOM 0 HB3 ARG A 62 6.979 -5.251 -3.484 1.00 0.00 H new ATOM 0 HG2 ARG A 62 8.912 -6.611 -2.662 1.00 0.00 H new ATOM 0 HG3 ARG A 62 9.370 -6.979 -4.313 1.00 0.00 H new ATOM 0 HD2 ARG A 62 9.176 -4.132 -3.198 1.00 0.00 H new ATOM 0 HD3 ARG A 62 10.671 -5.041 -3.287 1.00 0.00 H new ATOM 0 HE ARG A 62 9.545 -5.138 -5.919 1.00 0.00 H new ATOM 0 HH11 ARG A 62 10.676 -2.789 -3.574 1.00 0.00 H new ATOM 0 HH12 ARG A 62 11.198 -1.637 -4.808 1.00 0.00 H new ATOM 0 HH21 ARG A 62 10.217 -3.666 -7.476 1.00 0.00 H new ATOM 0 HH22 ARG A 62 10.942 -2.128 -6.993 1.00 0.00 H new ATOM 1046 N LEU A 63 5.508 -7.498 -1.985 1.00 0.00 N ATOM 1047 CA LEU A 63 5.350 -7.922 -0.552 1.00 0.00 C ATOM 1048 C LEU A 63 4.367 -9.092 -0.440 1.00 0.00 C ATOM 1049 O LEU A 63 4.425 -9.883 0.482 1.00 0.00 O ATOM 1050 CB LEU A 63 4.809 -6.735 0.245 1.00 0.00 C ATOM 1051 CG LEU A 63 5.817 -5.577 0.197 1.00 0.00 C ATOM 1052 CD1 LEU A 63 5.206 -4.338 0.866 1.00 0.00 C ATOM 1053 CD2 LEU A 63 7.116 -5.972 0.927 1.00 0.00 C ATOM 0 H LEU A 63 4.717 -6.980 -2.367 1.00 0.00 H new ATOM 0 HA LEU A 63 6.316 -8.242 -0.162 1.00 0.00 H new ATOM 0 HB2 LEU A 63 3.852 -6.414 -0.166 1.00 0.00 H new ATOM 0 HB3 LEU A 63 4.629 -7.030 1.279 1.00 0.00 H new ATOM 0 HG LEU A 63 6.051 -5.353 -0.844 1.00 0.00 H new ATOM 0 HD11 LEU A 63 5.921 -3.516 0.832 1.00 0.00 H new ATOM 0 HD12 LEU A 63 4.297 -4.050 0.338 1.00 0.00 H new ATOM 0 HD13 LEU A 63 4.965 -4.567 1.904 1.00 0.00 H new ATOM 0 HD21 LEU A 63 7.823 -5.143 0.886 1.00 0.00 H new ATOM 0 HD22 LEU A 63 6.892 -6.207 1.968 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.553 -6.846 0.444 1.00 0.00 H new ATOM 1065 N LEU A 64 3.459 -9.200 -1.364 1.00 0.00 N ATOM 1066 CA LEU A 64 2.458 -10.304 -1.306 1.00 0.00 C ATOM 1067 C LEU A 64 3.096 -11.663 -1.653 1.00 0.00 C ATOM 1068 O LEU A 64 2.714 -12.675 -1.100 1.00 0.00 O ATOM 1069 CB LEU A 64 1.313 -10.011 -2.287 1.00 0.00 C ATOM 1070 CG LEU A 64 0.131 -10.960 -2.014 1.00 0.00 C ATOM 1071 CD1 LEU A 64 -0.790 -10.354 -0.951 1.00 0.00 C ATOM 1072 CD2 LEU A 64 -0.664 -11.181 -3.309 1.00 0.00 C ATOM 0 H LEU A 64 3.364 -8.571 -2.161 1.00 0.00 H new ATOM 0 HA LEU A 64 2.075 -10.359 -0.287 1.00 0.00 H new ATOM 0 HB2 LEU A 64 0.990 -8.975 -2.183 1.00 0.00 H new ATOM 0 HB3 LEU A 64 1.661 -10.135 -3.313 1.00 0.00 H new ATOM 0 HG LEU A 64 0.518 -11.914 -1.655 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -1.624 -11.031 -0.763 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -0.230 -10.203 -0.028 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -1.173 -9.396 -1.304 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -1.500 -11.853 -3.113 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -1.044 -10.225 -3.670 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.014 -11.622 -4.064 1.00 0.00 H new ATOM 1084 N PRO A 65 4.047 -11.706 -2.559 1.00 0.00 N ATOM 1085 CA PRO A 65 4.699 -12.990 -2.954 1.00 0.00 C ATOM 1086 C PRO A 65 5.421 -13.655 -1.771 1.00 0.00 C ATOM 1087 O PRO A 65 5.176 -14.798 -1.435 1.00 0.00 O ATOM 1088 CB PRO A 65 5.721 -12.581 -4.038 1.00 0.00 C ATOM 1089 CG PRO A 65 5.329 -11.202 -4.472 1.00 0.00 C ATOM 1090 CD PRO A 65 4.610 -10.563 -3.289 1.00 0.00 C ATOM 0 HA PRO A 65 3.968 -13.719 -3.304 1.00 0.00 H new ATOM 0 HB2 PRO A 65 6.736 -12.592 -3.642 1.00 0.00 H new ATOM 0 HB3 PRO A 65 5.699 -13.276 -4.878 1.00 0.00 H new ATOM 0 HG2 PRO A 65 6.207 -10.620 -4.753 1.00 0.00 H new ATOM 0 HG3 PRO A 65 4.679 -11.241 -5.346 1.00 0.00 H new ATOM 0 HD2 PRO A 65 5.297 -9.990 -2.666 1.00 0.00 H new ATOM 0 HD3 PRO A 65 3.830 -9.876 -3.619 1.00 0.00 H new