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 Set 1.1: A 55 THR OG1 : rot -60:sc= 1.13 USER MOD Set 1.2: A 60 GLN : amide:sc= -1.5 K(o=-0.37,f=-2.4!) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0151 USER MOD Single : A 18 GLN : amide:sc= 0.0212 X(o=0.021,f=0.32) USER MOD Single : A 28 TYR OH : rot 165:sc= 0.162 USER MOD Single : A 30 ASN : amide:sc= -1.68 K(o=-1.7,f=-3.8!) USER MOD Single : A 31 THR OG1 : rot -65:sc= 0.765 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -60:sc= 1.25 USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 20:sc= 1.22 USER MOD Single : A 37 ASN : amide:sc= -1.15 K(o=-1.1,f=-1.9) 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 62 HIS : no HD1:sc= -8.81! C(o=-8.8!,f=-12!) 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 :FLIP no HD1:sc= -1.01 F(o=-2.9,f=-1) USER MOD ----------------------------------------------------------------- ATOM 176 N CYS A 12 -0.547 -8.852 -6.388 1.00 0.00 N ATOM 177 CA CYS A 12 0.337 -9.295 -7.461 1.00 0.00 C ATOM 178 C CYS A 12 1.332 -10.329 -6.948 1.00 0.00 C ATOM 179 O CYS A 12 1.575 -10.435 -5.746 1.00 0.00 O ATOM 180 CB CYS A 12 1.126 -8.109 -8.013 1.00 0.00 C ATOM 181 SG CYS A 12 -0.013 -6.899 -8.737 1.00 0.00 S ATOM 0 HA CYS A 12 -0.282 -9.736 -8.242 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.707 -7.644 -7.216 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.835 -8.451 -8.767 1.00 0.00 H new ATOM 186 N PHE A 13 1.924 -11.073 -7.877 1.00 0.00 N ATOM 187 CA PHE A 13 2.916 -12.076 -7.510 1.00 0.00 C ATOM 188 C PHE A 13 4.204 -11.376 -7.103 1.00 0.00 C ATOM 189 O PHE A 13 4.851 -11.741 -6.120 1.00 0.00 O ATOM 190 CB PHE A 13 3.208 -13.005 -8.687 1.00 0.00 C ATOM 191 CG PHE A 13 2.239 -14.161 -8.673 1.00 0.00 C ATOM 192 CD1 PHE A 13 0.860 -13.918 -8.710 1.00 0.00 C ATOM 193 CD2 PHE A 13 2.716 -15.476 -8.622 1.00 0.00 C ATOM 194 CE1 PHE A 13 -0.040 -14.990 -8.696 1.00 0.00 C ATOM 195 CE2 PHE A 13 1.816 -16.547 -8.608 1.00 0.00 C ATOM 196 CZ PHE A 13 0.437 -16.305 -8.645 1.00 0.00 C ATOM 0 H PHE A 13 1.737 -11.002 -8.877 1.00 0.00 H new ATOM 0 HA PHE A 13 2.524 -12.668 -6.683 1.00 0.00 H new ATOM 0 HB2 PHE A 13 3.122 -12.457 -9.625 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.232 -13.375 -8.626 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.491 -12.904 -8.749 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.779 -15.664 -8.593 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.103 -14.802 -8.725 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.185 -17.561 -8.569 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.258 -17.132 -8.634 1.00 0.00 H new ATOM 206 N SER A 14 4.555 -10.351 -7.873 1.00 0.00 N ATOM 207 CA SER A 14 5.755 -9.574 -7.598 1.00 0.00 C ATOM 208 C SER A 14 5.363 -8.161 -7.177 1.00 0.00 C ATOM 209 O SER A 14 4.276 -7.686 -7.503 1.00 0.00 O ATOM 210 CB SER A 14 6.644 -9.498 -8.838 1.00 0.00 C ATOM 211 OG SER A 14 5.834 -9.590 -10.004 1.00 0.00 O ATOM 0 H SER A 14 4.027 -10.041 -8.689 1.00 0.00 H new ATOM 0 HA SER A 14 6.308 -10.063 -6.796 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.203 -8.562 -8.842 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.376 -10.306 -8.825 1.00 0.00 H new ATOM 0 HG SER A 14 6.402 -9.540 -10.801 1.00 0.00 H new ATOM 217 N PHE A 15 6.248 -7.498 -6.439 1.00 0.00 N ATOM 218 CA PHE A 15 5.961 -6.146 -5.972 1.00 0.00 C ATOM 219 C PHE A 15 7.034 -5.161 -6.421 1.00 0.00 C ATOM 220 O PHE A 15 7.961 -5.511 -7.150 1.00 0.00 O ATOM 221 CB PHE A 15 5.873 -6.126 -4.445 1.00 0.00 C ATOM 222 CG PHE A 15 4.752 -7.032 -3.967 1.00 0.00 C ATOM 223 CD1 PHE A 15 3.534 -7.099 -4.664 1.00 0.00 C ATOM 224 CD2 PHE A 15 4.937 -7.810 -2.821 1.00 0.00 C ATOM 225 CE1 PHE A 15 2.512 -7.940 -4.214 1.00 0.00 C ATOM 226 CE2 PHE A 15 3.914 -8.653 -2.370 1.00 0.00 C ATOM 227 CZ PHE A 15 2.702 -8.719 -3.066 1.00 0.00 C ATOM 0 H PHE A 15 7.155 -7.867 -6.155 1.00 0.00 H new ATOM 0 HA PHE A 15 5.008 -5.844 -6.406 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.820 -6.452 -4.016 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.699 -5.108 -4.098 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.387 -6.499 -5.550 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.871 -7.761 -2.282 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.576 -7.989 -4.751 1.00 0.00 H new ATOM 0 HE2 PHE A 15 4.061 -9.253 -1.484 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.914 -9.370 -2.718 1.00 0.00 H new ATOM 237 N ALA A 16 6.885 -3.917 -5.971 1.00 0.00 N ATOM 238 CA ALA A 16 7.828 -2.859 -6.316 1.00 0.00 C ATOM 239 C ALA A 16 8.966 -2.795 -5.294 1.00 0.00 C ATOM 240 O ALA A 16 9.295 -1.729 -4.770 1.00 0.00 O ATOM 241 CB ALA A 16 7.100 -1.512 -6.349 1.00 0.00 C ATOM 0 H ALA A 16 6.120 -3.618 -5.367 1.00 0.00 H new ATOM 0 HA ALA A 16 8.249 -3.077 -7.298 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.806 -0.723 -6.607 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.306 -1.546 -7.095 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.669 -1.307 -5.369 1.00 0.00 H new ATOM 247 N GLU A 17 9.567 -3.947 -5.015 1.00 0.00 N ATOM 248 CA GLU A 17 10.665 -4.001 -4.056 1.00 0.00 C ATOM 249 C GLU A 17 12.000 -4.152 -4.782 1.00 0.00 C ATOM 250 O GLU A 17 12.934 -4.769 -4.270 1.00 0.00 O ATOM 251 CB GLU A 17 10.483 -5.181 -3.098 1.00 0.00 C ATOM 252 CG GLU A 17 9.468 -4.809 -2.017 1.00 0.00 C ATOM 253 CD GLU A 17 9.003 -6.072 -1.299 1.00 0.00 C ATOM 254 OE1 GLU A 17 9.635 -6.442 -0.324 1.00 0.00 O ATOM 255 OE2 GLU A 17 8.021 -6.650 -1.736 1.00 0.00 O ATOM 0 H GLU A 17 9.317 -4.844 -5.432 1.00 0.00 H new ATOM 0 HA GLU A 17 10.662 -3.070 -3.489 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.141 -6.059 -3.646 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.437 -5.443 -2.641 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.917 -4.117 -1.304 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.616 -4.297 -2.464 1.00 0.00 H new ATOM 262 N GLN A 18 12.077 -3.582 -5.982 1.00 0.00 N ATOM 263 CA GLN A 18 13.302 -3.661 -6.773 1.00 0.00 C ATOM 264 C GLN A 18 14.072 -2.346 -6.700 1.00 0.00 C ATOM 265 O GLN A 18 15.108 -2.252 -6.040 1.00 0.00 O ATOM 266 CB GLN A 18 12.977 -3.972 -8.236 1.00 0.00 C ATOM 267 CG GLN A 18 12.667 -5.464 -8.384 1.00 0.00 C ATOM 268 CD GLN A 18 11.180 -5.700 -8.146 1.00 0.00 C ATOM 269 OE1 GLN A 18 10.789 -6.259 -7.121 1.00 0.00 O ATOM 270 NE2 GLN A 18 10.317 -5.304 -9.042 1.00 0.00 N ATOM 0 H GLN A 18 11.316 -3.066 -6.424 1.00 0.00 H new ATOM 0 HA GLN A 18 13.916 -4.462 -6.361 1.00 0.00 H new ATOM 0 HB2 GLN A 18 12.124 -3.378 -8.564 1.00 0.00 H new ATOM 0 HB3 GLN A 18 13.819 -3.700 -8.873 1.00 0.00 H new ATOM 0 HG2 GLN A 18 12.946 -5.807 -9.380 1.00 0.00 H new ATOM 0 HG3 GLN A 18 13.256 -6.041 -7.672 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.640 -4.841 -9.891 1.00 0.00 H new ATOM 0 HE22 GLN A 18 9.320 -5.458 -8.893 1.00 0.00 H new ATOM 279 N GLU A 19 13.554 -1.332 -7.385 1.00 0.00 N ATOM 280 CA GLU A 19 14.199 -0.022 -7.393 1.00 0.00 C ATOM 281 C GLU A 19 13.369 0.980 -8.198 1.00 0.00 C ATOM 282 O GLU A 19 13.852 1.595 -9.151 1.00 0.00 O ATOM 283 CB GLU A 19 15.604 -0.121 -7.997 1.00 0.00 C ATOM 284 CG GLU A 19 16.526 0.896 -7.322 1.00 0.00 C ATOM 285 CD GLU A 19 17.671 1.249 -8.263 1.00 0.00 C ATOM 286 OE1 GLU A 19 17.390 1.666 -9.375 1.00 0.00 O ATOM 287 OE2 GLU A 19 18.813 1.099 -7.859 1.00 0.00 O ATOM 0 H GLU A 19 12.698 -1.389 -7.937 1.00 0.00 H new ATOM 0 HA GLU A 19 14.275 0.324 -6.362 1.00 0.00 H new ATOM 0 HB2 GLU A 19 15.998 -1.129 -7.864 1.00 0.00 H new ATOM 0 HB3 GLU A 19 15.563 0.066 -9.070 1.00 0.00 H new ATOM 0 HG2 GLU A 19 15.966 1.794 -7.062 1.00 0.00 H new ATOM 0 HG3 GLU A 19 16.919 0.485 -6.392 1.00 0.00 H new ATOM 294 N ILE A 20 12.113 1.147 -7.792 1.00 0.00 N ATOM 295 CA ILE A 20 11.221 2.094 -8.470 1.00 0.00 C ATOM 296 C ILE A 20 11.109 3.384 -7.641 1.00 0.00 C ATOM 297 O ILE A 20 10.449 3.392 -6.603 1.00 0.00 O ATOM 298 CB ILE A 20 9.796 1.526 -8.706 1.00 0.00 C ATOM 299 CG1 ILE A 20 9.436 0.418 -7.683 1.00 0.00 C ATOM 300 CG2 ILE A 20 9.689 0.986 -10.140 1.00 0.00 C ATOM 301 CD1 ILE A 20 10.162 -0.902 -8.003 1.00 0.00 C ATOM 0 H ILE A 20 11.691 0.649 -7.009 1.00 0.00 H new ATOM 0 HA ILE A 20 11.662 2.292 -9.447 1.00 0.00 H new ATOM 0 HB ILE A 20 9.082 2.337 -8.565 1.00 0.00 H new ATOM 0 HG12 ILE A 20 9.703 0.747 -6.679 1.00 0.00 H new ATOM 0 HG13 ILE A 20 8.359 0.253 -7.688 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.688 0.587 -10.305 1.00 0.00 H new ATOM 0 HG22 ILE A 20 9.879 1.793 -10.848 1.00 0.00 H new ATOM 0 HG23 ILE A 20 10.424 0.194 -10.286 1.00 0.00 H new ATOM 0 HD11 ILE A 20 9.887 -1.657 -7.266 1.00 0.00 H new ATOM 0 HD12 ILE A 20 9.874 -1.244 -8.997 1.00 0.00 H new ATOM 0 HD13 ILE A 20 11.240 -0.741 -7.972 1.00 0.00 H new ATOM 313 N PRO A 21 11.749 4.490 -8.070 1.00 0.00 N ATOM 314 CA PRO A 21 11.691 5.757 -7.321 1.00 0.00 C ATOM 315 C PRO A 21 10.455 6.584 -7.664 1.00 0.00 C ATOM 316 O PRO A 21 9.618 6.174 -8.468 1.00 0.00 O ATOM 317 CB PRO A 21 12.957 6.465 -7.786 1.00 0.00 C ATOM 318 CG PRO A 21 13.322 5.885 -9.149 1.00 0.00 C ATOM 319 CD PRO A 21 12.562 4.563 -9.307 1.00 0.00 C ATOM 0 HA PRO A 21 11.628 5.605 -6.243 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.793 7.540 -7.857 1.00 0.00 H new ATOM 0 HB3 PRO A 21 13.767 6.312 -7.073 1.00 0.00 H new ATOM 0 HG2 PRO A 21 13.053 6.579 -9.945 1.00 0.00 H new ATOM 0 HG3 PRO A 21 14.397 5.720 -9.220 1.00 0.00 H new ATOM 0 HD2 PRO A 21 11.937 4.562 -10.200 1.00 0.00 H new ATOM 0 HD3 PRO A 21 13.242 3.715 -9.393 1.00 0.00 H new ATOM 327 N LEU A 22 10.353 7.757 -7.045 1.00 0.00 N ATOM 328 CA LEU A 22 9.217 8.641 -7.294 1.00 0.00 C ATOM 329 C LEU A 22 9.180 9.067 -8.759 1.00 0.00 C ATOM 330 O LEU A 22 8.122 9.384 -9.298 1.00 0.00 O ATOM 331 CB LEU A 22 9.293 9.886 -6.408 1.00 0.00 C ATOM 332 CG LEU A 22 8.794 9.699 -4.971 1.00 0.00 C ATOM 333 CD1 LEU A 22 7.355 9.179 -4.993 1.00 0.00 C ATOM 334 CD2 LEU A 22 9.683 8.695 -4.241 1.00 0.00 C ATOM 0 H LEU A 22 11.034 8.115 -6.375 1.00 0.00 H new ATOM 0 HA LEU A 22 8.308 8.089 -7.056 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.328 10.225 -6.374 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.712 10.681 -6.876 1.00 0.00 H new ATOM 0 HG LEU A 22 8.830 10.657 -4.452 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.000 9.046 -3.971 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.717 9.897 -5.508 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.321 8.223 -5.516 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.324 8.566 -3.220 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.652 7.737 -4.760 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.708 9.064 -4.221 1.00 0.00 H new ATOM 346 N ARG A 23 10.342 9.062 -9.407 1.00 0.00 N ATOM 347 CA ARG A 23 10.410 9.436 -10.815 1.00 0.00 C ATOM 348 C ARG A 23 9.578 8.476 -11.672 1.00 0.00 C ATOM 349 O ARG A 23 9.223 8.792 -12.807 1.00 0.00 O ATOM 350 CB ARG A 23 11.859 9.412 -11.306 1.00 0.00 C ATOM 351 CG ARG A 23 12.612 10.614 -10.734 1.00 0.00 C ATOM 352 CD ARG A 23 14.115 10.329 -10.745 1.00 0.00 C ATOM 353 NE ARG A 23 14.768 10.957 -9.594 1.00 0.00 N ATOM 354 CZ ARG A 23 14.889 12.287 -9.481 1.00 0.00 C ATOM 355 NH1 ARG A 23 14.425 13.094 -10.406 1.00 0.00 N ATOM 356 NH2 ARG A 23 15.480 12.789 -8.431 1.00 0.00 N ATOM 0 H ARG A 23 11.236 8.807 -8.987 1.00 0.00 H new ATOM 0 HA ARG A 23 10.009 10.445 -10.911 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.343 8.486 -10.997 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.885 9.438 -12.395 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.396 11.505 -11.323 1.00 0.00 H new ATOM 0 HG3 ARG A 23 12.277 10.815 -9.717 1.00 0.00 H new ATOM 0 HD2 ARG A 23 14.287 9.253 -10.725 1.00 0.00 H new ATOM 0 HD3 ARG A 23 14.555 10.704 -11.669 1.00 0.00 H new ATOM 0 HE ARG A 23 15.143 10.363 -8.854 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.962 12.712 -11.231 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.528 14.103 -10.300 1.00 0.00 H new ATOM 0 HH21 ARG A 23 15.844 12.170 -7.706 1.00 0.00 H new ATOM 0 HH22 ARG A 23 15.577 13.800 -8.335 1.00 0.00 H new ATOM 370 N ALA A 24 9.272 7.295 -11.121 1.00 0.00 N ATOM 371 CA ALA A 24 8.488 6.304 -11.853 1.00 0.00 C ATOM 372 C ALA A 24 7.095 6.159 -11.244 1.00 0.00 C ATOM 373 O ALA A 24 6.127 5.850 -11.940 1.00 0.00 O ATOM 374 CB ALA A 24 9.188 4.943 -11.817 1.00 0.00 C ATOM 0 H ALA A 24 9.553 7.009 -10.183 1.00 0.00 H new ATOM 0 HA ALA A 24 8.396 6.645 -12.884 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.593 4.213 -12.366 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.173 5.028 -12.276 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.297 4.617 -10.783 1.00 0.00 H new ATOM 380 N ILE A 25 7.006 6.376 -9.934 1.00 0.00 N ATOM 381 CA ILE A 25 5.731 6.261 -9.233 1.00 0.00 C ATOM 382 C ILE A 25 5.098 7.640 -9.063 1.00 0.00 C ATOM 383 O ILE A 25 5.772 8.663 -9.168 1.00 0.00 O ATOM 384 CB ILE A 25 5.929 5.614 -7.857 1.00 0.00 C ATOM 385 CG1 ILE A 25 6.801 4.356 -7.997 1.00 0.00 C ATOM 386 CG2 ILE A 25 4.571 5.220 -7.279 1.00 0.00 C ATOM 387 CD1 ILE A 25 7.109 3.781 -6.611 1.00 0.00 C ATOM 0 H ILE A 25 7.796 6.631 -9.341 1.00 0.00 H new ATOM 0 HA ILE A 25 5.069 5.631 -9.827 1.00 0.00 H new ATOM 0 HB ILE A 25 6.419 6.326 -7.193 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.286 3.611 -8.604 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.729 4.601 -8.513 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.712 4.760 -6.301 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.948 6.108 -7.176 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.083 4.510 -7.947 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.727 2.890 -6.716 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.642 4.525 -6.019 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.177 3.519 -6.110 1.00 0.00 H new ATOM 399 N LEU A 26 3.792 7.662 -8.821 1.00 0.00 N ATOM 400 CA LEU A 26 3.082 8.932 -8.664 1.00 0.00 C ATOM 401 C LEU A 26 2.285 8.987 -7.365 1.00 0.00 C ATOM 402 O LEU A 26 2.265 10.007 -6.677 1.00 0.00 O ATOM 403 CB LEU A 26 2.126 9.145 -9.831 1.00 0.00 C ATOM 404 CG LEU A 26 2.804 9.510 -11.149 1.00 0.00 C ATOM 405 CD1 LEU A 26 1.891 9.128 -12.308 1.00 0.00 C ATOM 406 CD2 LEU A 26 3.074 11.016 -11.186 1.00 0.00 C ATOM 0 H LEU A 26 3.208 6.830 -8.730 1.00 0.00 H new ATOM 0 HA LEU A 26 3.837 9.718 -8.640 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.543 8.235 -9.977 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.423 9.935 -9.568 1.00 0.00 H new ATOM 0 HG LEU A 26 3.748 8.972 -11.235 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.372 9.387 -13.251 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.699 8.055 -12.282 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.948 9.668 -12.221 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.558 11.276 -12.127 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.131 11.557 -11.101 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.725 11.289 -10.356 1.00 0.00 H new ATOM 418 N CYS A 27 1.606 7.893 -7.054 1.00 0.00 N ATOM 419 CA CYS A 27 0.778 7.838 -5.849 1.00 0.00 C ATOM 420 C CYS A 27 0.698 6.395 -5.334 1.00 0.00 C ATOM 421 O CYS A 27 0.891 5.446 -6.089 1.00 0.00 O ATOM 422 CB CYS A 27 -0.633 8.372 -6.194 1.00 0.00 C ATOM 423 SG CYS A 27 -1.817 8.083 -4.859 1.00 0.00 S ATOM 0 H CYS A 27 1.608 7.038 -7.610 1.00 0.00 H new ATOM 0 HA CYS A 27 1.217 8.454 -5.064 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.575 9.441 -6.401 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.990 7.890 -7.104 1.00 0.00 H new ATOM 428 N TYR A 28 0.391 6.242 -4.042 1.00 0.00 N ATOM 429 CA TYR A 28 0.264 4.910 -3.460 1.00 0.00 C ATOM 430 C TYR A 28 -1.092 4.753 -2.762 1.00 0.00 C ATOM 431 O TYR A 28 -1.743 5.735 -2.406 1.00 0.00 O ATOM 432 CB TYR A 28 1.453 4.603 -2.511 1.00 0.00 C ATOM 433 CG TYR A 28 1.130 4.829 -1.040 1.00 0.00 C ATOM 434 CD1 TYR A 28 0.530 6.021 -0.620 1.00 0.00 C ATOM 435 CD2 TYR A 28 1.440 3.832 -0.104 1.00 0.00 C ATOM 436 CE1 TYR A 28 0.241 6.217 0.737 1.00 0.00 C ATOM 437 CE2 TYR A 28 1.152 4.028 1.252 1.00 0.00 C ATOM 438 CZ TYR A 28 0.552 5.222 1.672 1.00 0.00 C ATOM 439 OH TYR A 28 0.266 5.416 3.009 1.00 0.00 O ATOM 0 H TYR A 28 0.229 7.011 -3.392 1.00 0.00 H new ATOM 0 HA TYR A 28 0.302 4.174 -4.263 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.762 3.567 -2.652 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.301 5.229 -2.789 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.290 6.789 -1.341 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.902 2.912 -0.430 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -0.222 7.137 1.062 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.392 3.260 1.973 1.00 0.00 H new ATOM 0 HH TYR A 28 0.317 4.559 3.482 1.00 0.00 H new ATOM 449 N ARG A 29 -1.500 3.504 -2.570 1.00 0.00 N ATOM 450 CA ARG A 29 -2.775 3.225 -1.912 1.00 0.00 C ATOM 451 C ARG A 29 -2.802 1.797 -1.378 1.00 0.00 C ATOM 452 O ARG A 29 -2.416 0.853 -2.067 1.00 0.00 O ATOM 453 CB ARG A 29 -3.938 3.419 -2.889 1.00 0.00 C ATOM 454 CG ARG A 29 -3.709 2.570 -4.146 1.00 0.00 C ATOM 455 CD ARG A 29 -4.601 1.328 -4.100 1.00 0.00 C ATOM 456 NE ARG A 29 -4.792 0.779 -5.445 1.00 0.00 N ATOM 457 CZ ARG A 29 -5.793 -0.065 -5.736 1.00 0.00 C ATOM 458 NH1 ARG A 29 -6.653 -0.443 -4.820 1.00 0.00 N ATOM 459 NH2 ARG A 29 -5.913 -0.521 -6.953 1.00 0.00 N ATOM 0 H ARG A 29 -0.976 2.677 -2.856 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.882 3.922 -1.081 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -4.876 3.134 -2.413 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.025 4.471 -3.161 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.931 3.156 -5.038 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.662 2.275 -4.211 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.151 0.574 -3.454 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -5.567 1.584 -3.665 1.00 0.00 H new ATOM 0 HE ARG A 29 -4.142 1.047 -6.184 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -6.568 -0.094 -3.865 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -7.407 -1.086 -5.063 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -5.249 -0.235 -7.673 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -6.671 -1.163 -7.185 1.00 0.00 H new ATOM 473 N ASN A 30 -3.265 1.651 -0.140 1.00 0.00 N ATOM 474 CA ASN A 30 -3.345 0.333 0.485 1.00 0.00 C ATOM 475 C ASN A 30 -4.537 -0.440 -0.068 1.00 0.00 C ATOM 476 O ASN A 30 -5.376 0.112 -0.779 1.00 0.00 O ATOM 477 CB ASN A 30 -3.498 0.466 2.001 1.00 0.00 C ATOM 478 CG ASN A 30 -2.317 1.249 2.564 1.00 0.00 C ATOM 479 OD1 ASN A 30 -1.165 0.840 2.419 1.00 0.00 O ATOM 480 ND2 ASN A 30 -2.536 2.364 3.207 1.00 0.00 N ATOM 0 H ASN A 30 -3.588 2.421 0.446 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.423 -0.204 0.261 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -4.432 0.974 2.240 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -3.546 -0.521 2.460 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -1.753 2.895 3.588 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.490 2.704 3.328 1.00 0.00 H new ATOM 487 N THR A 31 -4.605 -1.727 0.264 1.00 0.00 N ATOM 488 CA THR A 31 -5.705 -2.561 -0.210 1.00 0.00 C ATOM 489 C THR A 31 -6.073 -3.617 0.835 1.00 0.00 C ATOM 490 O THR A 31 -6.043 -4.819 0.568 1.00 0.00 O ATOM 491 CB THR A 31 -5.315 -3.251 -1.522 1.00 0.00 C ATOM 492 OG1 THR A 31 -6.367 -4.116 -1.930 1.00 0.00 O ATOM 493 CG2 THR A 31 -4.034 -4.062 -1.316 1.00 0.00 C ATOM 0 H THR A 31 -3.923 -2.209 0.850 1.00 0.00 H new ATOM 0 HA THR A 31 -6.570 -1.920 -0.381 1.00 0.00 H new ATOM 0 HB THR A 31 -5.143 -2.498 -2.291 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.471 -4.837 -1.274 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.759 -4.551 -2.250 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.229 -3.397 -1.004 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.200 -4.816 -0.547 1.00 0.00 H new ATOM 501 N SER A 32 -6.438 -3.145 2.028 1.00 0.00 N ATOM 502 CA SER A 32 -6.833 -4.040 3.121 1.00 0.00 C ATOM 503 C SER A 32 -5.799 -5.142 3.351 1.00 0.00 C ATOM 504 O SER A 32 -4.781 -5.217 2.663 1.00 0.00 O ATOM 505 CB SER A 32 -8.175 -4.700 2.805 1.00 0.00 C ATOM 506 OG SER A 32 -9.230 -3.811 3.150 1.00 0.00 O ATOM 0 H SER A 32 -6.469 -2.153 2.263 1.00 0.00 H new ATOM 0 HA SER A 32 -6.909 -3.430 4.021 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.229 -4.952 1.746 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.274 -5.633 3.360 1.00 0.00 H new ATOM 0 HG SER A 32 -10.092 -4.231 2.947 1.00 0.00 H new ATOM 512 N SER A 33 -6.091 -6.008 4.317 1.00 0.00 N ATOM 513 CA SER A 33 -5.201 -7.125 4.623 1.00 0.00 C ATOM 514 C SER A 33 -5.788 -8.436 4.084 1.00 0.00 C ATOM 515 O SER A 33 -5.437 -9.522 4.545 1.00 0.00 O ATOM 516 CB SER A 33 -5.002 -7.253 6.133 1.00 0.00 C ATOM 517 OG SER A 33 -4.428 -6.053 6.634 1.00 0.00 O ATOM 0 H SER A 33 -6.929 -5.960 4.897 1.00 0.00 H new ATOM 0 HA SER A 33 -4.240 -6.931 4.147 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.957 -7.445 6.622 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.354 -8.100 6.356 1.00 0.00 H new ATOM 0 HG SER A 33 -3.562 -5.899 6.202 1.00 0.00 H new ATOM 523 N ILE A 34 -6.692 -8.318 3.106 1.00 0.00 N ATOM 524 CA ILE A 34 -7.332 -9.491 2.509 1.00 0.00 C ATOM 525 C ILE A 34 -6.292 -10.467 1.960 1.00 0.00 C ATOM 526 O ILE A 34 -6.366 -11.673 2.199 1.00 0.00 O ATOM 527 CB ILE A 34 -8.294 -9.059 1.375 1.00 0.00 C ATOM 528 CG1 ILE A 34 -8.810 -10.295 0.611 1.00 0.00 C ATOM 529 CG2 ILE A 34 -7.578 -8.126 0.387 1.00 0.00 C ATOM 530 CD1 ILE A 34 -10.306 -10.153 0.346 1.00 0.00 C ATOM 0 H ILE A 34 -6.995 -7.426 2.714 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.900 -9.996 3.290 1.00 0.00 H new ATOM 0 HB ILE A 34 -9.133 -8.531 1.828 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -8.273 -10.401 -0.332 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -8.618 -11.198 1.191 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -8.270 -7.833 -0.403 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.230 -7.237 0.913 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.726 -8.645 -0.051 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -10.665 -11.029 -0.194 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -10.837 -10.069 1.294 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -10.486 -9.260 -0.252 1.00 0.00 H new ATOM 542 N CYS A 35 -5.345 -9.940 1.200 1.00 0.00 N ATOM 543 CA CYS A 35 -4.317 -10.779 0.593 1.00 0.00 C ATOM 544 C CYS A 35 -3.577 -11.604 1.644 1.00 0.00 C ATOM 545 O CYS A 35 -3.289 -12.783 1.440 1.00 0.00 O ATOM 546 CB CYS A 35 -3.308 -9.921 -0.169 1.00 0.00 C ATOM 547 SG CYS A 35 -4.083 -9.278 -1.674 1.00 0.00 S ATOM 0 H CYS A 35 -5.264 -8.945 0.989 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.818 -11.458 -0.096 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.967 -9.097 0.458 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.429 -10.513 -0.424 1.00 0.00 H new ATOM 0 HG CYS A 35 -3.228 -8.546 -2.324 1.00 0.00 H new ATOM 552 N SER A 36 -3.275 -10.971 2.770 1.00 0.00 N ATOM 553 CA SER A 36 -2.570 -11.654 3.850 1.00 0.00 C ATOM 554 C SER A 36 -2.511 -10.770 5.091 1.00 0.00 C ATOM 555 O SER A 36 -3.166 -11.042 6.098 1.00 0.00 O ATOM 556 CB SER A 36 -1.147 -12.006 3.421 1.00 0.00 C ATOM 557 OG SER A 36 -1.153 -13.264 2.758 1.00 0.00 O ATOM 0 H SER A 36 -3.504 -9.995 2.960 1.00 0.00 H new ATOM 0 HA SER A 36 -3.115 -12.569 4.082 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.753 -11.235 2.759 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.492 -12.044 4.291 1.00 0.00 H new ATOM 0 HG SER A 36 -2.061 -13.468 2.452 1.00 0.00 H new ATOM 563 N ASN A 37 -1.718 -9.708 5.007 1.00 0.00 N ATOM 564 CA ASN A 37 -1.575 -8.783 6.127 1.00 0.00 C ATOM 565 C ASN A 37 -1.272 -7.377 5.622 1.00 0.00 C ATOM 566 O ASN A 37 -1.879 -6.399 6.061 1.00 0.00 O ATOM 567 CB ASN A 37 -0.446 -9.236 7.054 1.00 0.00 C ATOM 568 CG ASN A 37 -0.827 -10.556 7.716 1.00 0.00 C ATOM 569 OD1 ASN A 37 -1.870 -10.655 8.363 1.00 0.00 O ATOM 570 ND2 ASN A 37 -0.035 -11.586 7.591 1.00 0.00 N ATOM 0 H ASN A 37 -1.168 -9.466 4.183 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.515 -8.775 6.679 1.00 0.00 H new ATOM 0 HB2 ASN A 37 0.478 -9.355 6.488 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -0.259 -8.477 7.814 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -0.280 -12.474 8.029 1.00 0.00 H new ATOM 0 HD22 ASN A 37 0.829 -11.503 7.055 1.00 0.00 H new ATOM 577 N GLU A 38 -0.324 -7.286 4.692 1.00 0.00 N ATOM 578 CA GLU A 38 0.055 -5.993 4.131 1.00 0.00 C ATOM 579 C GLU A 38 -0.238 -5.951 2.635 1.00 0.00 C ATOM 580 O GLU A 38 0.521 -6.480 1.824 1.00 0.00 O ATOM 581 CB GLU A 38 1.546 -5.730 4.354 1.00 0.00 C ATOM 582 CG GLU A 38 1.761 -5.159 5.757 1.00 0.00 C ATOM 583 CD GLU A 38 2.075 -6.294 6.725 1.00 0.00 C ATOM 584 OE1 GLU A 38 1.495 -7.356 6.570 1.00 0.00 O ATOM 585 OE2 GLU A 38 2.889 -6.084 7.609 1.00 0.00 O ATOM 0 H GLU A 38 0.190 -8.082 4.315 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.530 -5.224 4.636 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.111 -6.655 4.236 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.919 -5.031 3.605 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.579 -4.439 5.747 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.869 -4.624 6.084 1.00 0.00 H new ATOM 592 N GLY A 39 -1.346 -5.309 2.281 1.00 0.00 N ATOM 593 CA GLY A 39 -1.735 -5.191 0.877 1.00 0.00 C ATOM 594 C GLY A 39 -1.608 -3.741 0.417 1.00 0.00 C ATOM 595 O GLY A 39 -2.318 -2.859 0.901 1.00 0.00 O ATOM 0 H GLY A 39 -1.987 -4.865 2.939 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.104 -5.832 0.262 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.761 -5.534 0.746 1.00 0.00 H new ATOM 599 N LEU A 40 -0.678 -3.498 -0.506 1.00 0.00 N ATOM 600 CA LEU A 40 -0.450 -2.142 -1.001 1.00 0.00 C ATOM 601 C LEU A 40 -0.370 -2.103 -2.526 1.00 0.00 C ATOM 602 O LEU A 40 -0.074 -3.103 -3.181 1.00 0.00 O ATOM 603 CB LEU A 40 0.853 -1.596 -0.418 1.00 0.00 C ATOM 604 CG LEU A 40 1.255 -0.199 -0.893 1.00 0.00 C ATOM 605 CD1 LEU A 40 0.224 0.815 -0.411 1.00 0.00 C ATOM 606 CD2 LEU A 40 2.621 0.159 -0.309 1.00 0.00 C ATOM 0 H LEU A 40 -0.078 -4.211 -0.921 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.294 -1.528 -0.688 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.765 -1.580 0.668 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.658 -2.289 -0.662 1.00 0.00 H new ATOM 0 HG LEU A 40 1.304 -0.184 -1.982 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.509 1.812 -0.748 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.755 0.560 -0.817 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.180 0.799 0.678 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.911 1.154 -0.645 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.566 0.146 0.780 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.362 -0.567 -0.644 1.00 0.00 H new ATOM 618 N ILE A 41 -0.629 -0.916 -3.072 1.00 0.00 N ATOM 619 CA ILE A 41 -0.584 -0.701 -4.516 1.00 0.00 C ATOM 620 C ILE A 41 -0.098 0.725 -4.791 1.00 0.00 C ATOM 621 O ILE A 41 -0.140 1.588 -3.913 1.00 0.00 O ATOM 622 CB ILE A 41 -1.980 -0.925 -5.133 1.00 0.00 C ATOM 623 CG1 ILE A 41 -2.330 -2.418 -5.066 1.00 0.00 C ATOM 624 CG2 ILE A 41 -2.016 -0.470 -6.602 1.00 0.00 C ATOM 625 CD1 ILE A 41 -3.225 -2.684 -3.856 1.00 0.00 C ATOM 0 H ILE A 41 -0.873 -0.085 -2.533 1.00 0.00 H new ATOM 0 HA ILE A 41 0.105 -1.412 -4.972 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.703 -0.337 -4.567 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -2.838 -2.724 -5.981 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.419 -3.012 -4.994 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.012 -0.640 -7.011 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.776 0.592 -6.660 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.286 -1.039 -7.177 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.471 -3.745 -3.812 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -2.701 -2.395 -2.945 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -4.142 -2.102 -3.947 1.00 0.00 H new ATOM 637 N PHE A 42 0.366 0.962 -6.015 1.00 0.00 N ATOM 638 CA PHE A 42 0.857 2.284 -6.385 1.00 0.00 C ATOM 639 C PHE A 42 0.307 2.716 -7.741 1.00 0.00 C ATOM 640 O PHE A 42 -0.431 1.984 -8.399 1.00 0.00 O ATOM 641 CB PHE A 42 2.381 2.287 -6.477 1.00 0.00 C ATOM 642 CG PHE A 42 3.005 2.355 -5.102 1.00 0.00 C ATOM 643 CD1 PHE A 42 3.112 1.201 -4.321 1.00 0.00 C ATOM 644 CD2 PHE A 42 3.514 3.570 -4.627 1.00 0.00 C ATOM 645 CE1 PHE A 42 3.730 1.260 -3.068 1.00 0.00 C ATOM 646 CE2 PHE A 42 4.126 3.631 -3.372 1.00 0.00 C ATOM 647 CZ PHE A 42 4.237 2.476 -2.596 1.00 0.00 C ATOM 0 H PHE A 42 0.412 0.265 -6.758 1.00 0.00 H new ATOM 0 HA PHE A 42 0.522 2.975 -5.612 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.720 1.387 -6.990 1.00 0.00 H new ATOM 0 HB3 PHE A 42 2.712 3.138 -7.073 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.717 0.264 -4.685 1.00 0.00 H new ATOM 0 HD2 PHE A 42 3.434 4.461 -5.231 1.00 0.00 H new ATOM 0 HE1 PHE A 42 3.816 0.368 -2.465 1.00 0.00 H new ATOM 0 HE2 PHE A 42 4.512 4.570 -3.003 1.00 0.00 H new ATOM 0 HZ PHE A 42 4.715 2.521 -1.629 1.00 0.00 H new ATOM 657 N LYS A 43 0.701 3.920 -8.149 1.00 0.00 N ATOM 658 CA LYS A 43 0.280 4.474 -9.432 1.00 0.00 C ATOM 659 C LYS A 43 1.497 5.020 -10.166 1.00 0.00 C ATOM 660 O LYS A 43 2.347 5.674 -9.569 1.00 0.00 O ATOM 661 CB LYS A 43 -0.717 5.614 -9.234 1.00 0.00 C ATOM 662 CG LYS A 43 -1.559 5.773 -10.500 1.00 0.00 C ATOM 663 CD LYS A 43 -2.649 4.699 -10.530 1.00 0.00 C ATOM 664 CE LYS A 43 -3.733 5.090 -11.537 1.00 0.00 C ATOM 665 NZ LYS A 43 -4.893 5.683 -10.815 1.00 0.00 N ATOM 0 H LYS A 43 1.313 4.531 -7.608 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.196 3.680 -10.008 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.360 5.406 -8.379 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.188 6.542 -9.016 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.011 6.765 -10.526 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.926 5.688 -11.383 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.217 3.736 -10.802 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -3.086 4.583 -9.538 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.335 5.806 -12.256 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -4.052 4.214 -12.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.629 5.948 -11.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -5.278 4.987 -10.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -4.583 6.529 -10.295 1.00 0.00 H new ATOM 679 N LEU A 44 1.583 4.744 -11.461 1.00 0.00 N ATOM 680 CA LEU A 44 2.722 5.220 -12.244 1.00 0.00 C ATOM 681 C LEU A 44 2.254 6.065 -13.424 1.00 0.00 C ATOM 682 O LEU A 44 1.078 6.053 -13.789 1.00 0.00 O ATOM 683 CB LEU A 44 3.546 4.039 -12.760 1.00 0.00 C ATOM 684 CG LEU A 44 3.682 2.868 -11.782 1.00 0.00 C ATOM 685 CD1 LEU A 44 4.483 1.742 -12.433 1.00 0.00 C ATOM 686 CD2 LEU A 44 4.408 3.340 -10.521 1.00 0.00 C ATOM 0 H LEU A 44 0.894 4.204 -11.985 1.00 0.00 H new ATOM 0 HA LEU A 44 3.342 5.836 -11.592 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.091 3.673 -13.681 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.543 4.396 -13.017 1.00 0.00 H new ATOM 0 HG LEU A 44 2.689 2.502 -11.520 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.577 0.911 -11.734 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.969 1.403 -13.332 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.475 2.107 -12.698 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.505 2.508 -9.824 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.399 3.708 -10.788 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.838 4.141 -10.051 1.00 0.00 H new ATOM 698 N LYS A 45 3.192 6.804 -14.012 1.00 0.00 N ATOM 699 CA LYS A 45 2.874 7.662 -15.152 1.00 0.00 C ATOM 700 C LYS A 45 2.798 6.868 -16.462 1.00 0.00 C ATOM 701 O LYS A 45 2.552 7.438 -17.523 1.00 0.00 O ATOM 702 CB LYS A 45 3.932 8.757 -15.301 1.00 0.00 C ATOM 703 CG LYS A 45 3.336 9.942 -16.065 1.00 0.00 C ATOM 704 CD LYS A 45 4.260 11.154 -15.931 1.00 0.00 C ATOM 705 CE LYS A 45 3.557 12.396 -16.480 1.00 0.00 C ATOM 706 NZ LYS A 45 4.478 13.564 -16.400 1.00 0.00 N ATOM 0 H LYS A 45 4.170 6.827 -13.722 1.00 0.00 H new ATOM 0 HA LYS A 45 1.897 8.104 -14.957 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.277 9.080 -14.319 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.801 8.368 -15.832 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.209 9.683 -17.116 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.347 10.180 -15.673 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.527 11.307 -14.885 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.188 10.979 -16.475 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.254 12.228 -17.514 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.650 12.595 -15.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.000 14.409 -16.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.746 13.727 -15.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.332 13.372 -16.962 1.00 0.00 H new ATOM 720 N ARG A 46 3.007 5.549 -16.388 1.00 0.00 N ATOM 721 CA ARG A 46 2.949 4.713 -17.587 1.00 0.00 C ATOM 722 C ARG A 46 1.539 4.159 -17.815 1.00 0.00 C ATOM 723 O ARG A 46 1.367 3.132 -18.470 1.00 0.00 O ATOM 724 CB ARG A 46 3.925 3.542 -17.465 1.00 0.00 C ATOM 725 CG ARG A 46 5.333 4.008 -17.842 1.00 0.00 C ATOM 726 CD ARG A 46 5.482 4.005 -19.363 1.00 0.00 C ATOM 727 NE ARG A 46 5.858 2.673 -19.843 1.00 0.00 N ATOM 728 CZ ARG A 46 6.015 2.402 -21.147 1.00 0.00 C ATOM 729 NH1 ARG A 46 5.838 3.328 -22.059 1.00 0.00 N ATOM 730 NH2 ARG A 46 6.352 1.196 -21.514 1.00 0.00 N ATOM 0 H ARG A 46 3.214 5.046 -15.525 1.00 0.00 H new ATOM 0 HA ARG A 46 3.223 5.341 -18.435 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.919 3.155 -16.446 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.614 2.726 -18.117 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.513 5.009 -17.451 1.00 0.00 H new ATOM 0 HG3 ARG A 46 6.077 3.351 -17.392 1.00 0.00 H new ATOM 0 HD2 ARG A 46 4.544 4.313 -19.826 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.238 4.731 -19.661 1.00 0.00 H new ATOM 0 HE ARG A 46 6.005 1.927 -19.163 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.576 4.274 -21.781 1.00 0.00 H new ATOM 0 HH12 ARG A 46 5.962 3.102 -23.046 1.00 0.00 H new ATOM 0 HH21 ARG A 46 6.493 0.470 -20.812 1.00 0.00 H new ATOM 0 HH22 ARG A 46 6.474 0.979 -22.503 1.00 0.00 H new ATOM 744 N GLY A 47 0.529 4.841 -17.272 1.00 0.00 N ATOM 745 CA GLY A 47 -0.850 4.392 -17.433 1.00 0.00 C ATOM 746 C GLY A 47 -1.045 3.022 -16.796 1.00 0.00 C ATOM 747 O GLY A 47 -1.757 2.169 -17.328 1.00 0.00 O ATOM 0 H GLY A 47 0.639 5.695 -16.725 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -1.528 5.112 -16.975 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -1.102 4.346 -18.492 1.00 0.00 H new ATOM 751 N LYS A 48 -0.401 2.818 -15.650 1.00 0.00 N ATOM 752 CA LYS A 48 -0.510 1.543 -14.947 1.00 0.00 C ATOM 753 C LYS A 48 -0.277 1.730 -13.452 1.00 0.00 C ATOM 754 O LYS A 48 -0.030 2.838 -12.978 1.00 0.00 O ATOM 755 CB LYS A 48 0.516 0.545 -15.489 1.00 0.00 C ATOM 756 CG LYS A 48 -0.099 -0.245 -16.647 1.00 0.00 C ATOM 757 CD LYS A 48 0.906 -1.286 -17.144 1.00 0.00 C ATOM 758 CE LYS A 48 0.730 -2.594 -16.363 1.00 0.00 C ATOM 759 NZ LYS A 48 0.041 -3.596 -17.224 1.00 0.00 N ATOM 0 H LYS A 48 0.194 3.509 -15.193 1.00 0.00 H new ATOM 0 HA LYS A 48 -1.517 1.158 -15.110 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.408 1.072 -15.828 1.00 0.00 H new ATOM 0 HB3 LYS A 48 0.830 -0.135 -14.697 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.016 -0.736 -16.320 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -0.371 0.430 -17.458 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.760 -1.466 -18.209 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.922 -0.912 -17.020 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.701 -2.976 -16.048 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.149 -2.415 -15.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.079 -4.484 -16.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.892 -3.231 -17.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.612 -3.774 -18.075 1.00 0.00 H new ATOM 773 N GLU A 49 -0.363 0.625 -12.718 1.00 0.00 N ATOM 774 CA GLU A 49 -0.164 0.661 -11.273 1.00 0.00 C ATOM 775 C GLU A 49 0.952 -0.296 -10.868 1.00 0.00 C ATOM 776 O GLU A 49 1.572 -0.945 -11.711 1.00 0.00 O ATOM 777 CB GLU A 49 -1.449 0.252 -10.547 1.00 0.00 C ATOM 778 CG GLU A 49 -2.548 1.281 -10.825 1.00 0.00 C ATOM 779 CD GLU A 49 -3.889 0.570 -10.975 1.00 0.00 C ATOM 780 OE1 GLU A 49 -4.452 0.189 -9.962 1.00 0.00 O ATOM 781 OE2 GLU A 49 -4.335 0.418 -12.101 1.00 0.00 O ATOM 0 H GLU A 49 -0.568 -0.300 -13.096 1.00 0.00 H new ATOM 0 HA GLU A 49 0.106 1.680 -10.995 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -1.769 -0.735 -10.881 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.266 0.182 -9.475 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -2.597 2.004 -10.011 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -2.317 1.838 -11.733 1.00 0.00 H new ATOM 788 N ALA A 50 1.193 -0.379 -9.566 1.00 0.00 N ATOM 789 CA ALA A 50 2.230 -1.264 -9.042 1.00 0.00 C ATOM 790 C ALA A 50 1.742 -1.920 -7.755 1.00 0.00 C ATOM 791 O ALA A 50 0.960 -1.338 -7.011 1.00 0.00 O ATOM 792 CB ALA A 50 3.512 -0.476 -8.760 1.00 0.00 C ATOM 0 H ALA A 50 0.689 0.152 -8.855 1.00 0.00 H new ATOM 0 HA ALA A 50 2.444 -2.031 -9.786 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.275 -1.150 -8.370 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.869 -0.019 -9.683 1.00 0.00 H new ATOM 0 HB3 ALA A 50 3.306 0.303 -8.026 1.00 0.00 H new ATOM 798 N CYS A 51 2.201 -3.141 -7.504 1.00 0.00 N ATOM 799 CA CYS A 51 1.784 -3.856 -6.301 1.00 0.00 C ATOM 800 C CYS A 51 2.871 -3.817 -5.237 1.00 0.00 C ATOM 801 O CYS A 51 4.063 -3.766 -5.539 1.00 0.00 O ATOM 802 CB CYS A 51 1.470 -5.314 -6.621 1.00 0.00 C ATOM 803 SG CYS A 51 -0.185 -5.447 -7.340 1.00 0.00 S ATOM 0 H CYS A 51 2.850 -3.650 -8.104 1.00 0.00 H new ATOM 0 HA CYS A 51 0.890 -3.360 -5.924 1.00 0.00 H new ATOM 0 HB2 CYS A 51 2.210 -5.710 -7.316 1.00 0.00 H new ATOM 0 HB3 CYS A 51 1.531 -5.915 -5.714 1.00 0.00 H new ATOM 808 N ALA A 52 2.437 -3.851 -3.981 1.00 0.00 N ATOM 809 CA ALA A 52 3.367 -3.826 -2.858 1.00 0.00 C ATOM 810 C ALA A 52 2.680 -4.339 -1.596 1.00 0.00 C ATOM 811 O ALA A 52 1.507 -4.708 -1.621 1.00 0.00 O ATOM 812 CB ALA A 52 3.881 -2.411 -2.620 1.00 0.00 C ATOM 0 H ALA A 52 1.453 -3.896 -3.716 1.00 0.00 H new ATOM 0 HA ALA A 52 4.211 -4.473 -3.098 1.00 0.00 H new ATOM 0 HB1 ALA A 52 4.574 -2.412 -1.778 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.396 -2.056 -3.513 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.042 -1.752 -2.398 1.00 0.00 H new ATOM 818 N LEU A 53 3.422 -4.360 -0.493 1.00 0.00 N ATOM 819 CA LEU A 53 2.864 -4.834 0.771 1.00 0.00 C ATOM 820 C LEU A 53 2.134 -3.701 1.495 1.00 0.00 C ATOM 821 O LEU A 53 0.909 -3.640 1.494 1.00 0.00 O ATOM 822 CB LEU A 53 3.968 -5.388 1.677 1.00 0.00 C ATOM 823 CG LEU A 53 4.314 -6.864 1.462 1.00 0.00 C ATOM 824 CD1 LEU A 53 3.046 -7.713 1.572 1.00 0.00 C ATOM 825 CD2 LEU A 53 4.928 -7.045 0.073 1.00 0.00 C ATOM 0 H LEU A 53 4.396 -4.060 -0.447 1.00 0.00 H new ATOM 0 HA LEU A 53 2.155 -5.631 0.545 1.00 0.00 H new ATOM 0 HB2 LEU A 53 4.870 -4.795 1.526 1.00 0.00 H new ATOM 0 HB3 LEU A 53 3.666 -5.250 2.715 1.00 0.00 H new ATOM 0 HG LEU A 53 5.028 -7.182 2.222 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.296 -8.763 1.418 1.00 0.00 H new ATOM 0 HD12 LEU A 53 2.608 -7.586 2.562 1.00 0.00 H new ATOM 0 HD13 LEU A 53 2.329 -7.396 0.814 1.00 0.00 H new ATOM 0 HD21 LEU A 53 5.175 -8.095 -0.082 1.00 0.00 H new ATOM 0 HD22 LEU A 53 4.213 -6.725 -0.685 1.00 0.00 H new ATOM 0 HD23 LEU A 53 5.834 -6.444 -0.005 1.00 0.00 H new ATOM 837 N ASP A 54 2.911 -2.808 2.107 1.00 0.00 N ATOM 838 CA ASP A 54 2.357 -1.662 2.841 1.00 0.00 C ATOM 839 C ASP A 54 3.475 -0.908 3.560 1.00 0.00 C ATOM 840 O ASP A 54 3.565 0.317 3.480 1.00 0.00 O ATOM 841 CB ASP A 54 1.308 -2.106 3.875 1.00 0.00 C ATOM 842 CG ASP A 54 0.696 -0.884 4.560 1.00 0.00 C ATOM 843 OD1 ASP A 54 1.427 -0.180 5.238 1.00 0.00 O ATOM 844 OD2 ASP A 54 -0.494 -0.671 4.394 1.00 0.00 O ATOM 0 H ASP A 54 3.930 -2.853 2.111 1.00 0.00 H new ATOM 0 HA ASP A 54 1.874 -1.011 2.113 1.00 0.00 H new ATOM 0 HB2 ASP A 54 0.527 -2.687 3.385 1.00 0.00 H new ATOM 0 HB3 ASP A 54 1.771 -2.756 4.618 1.00 0.00 H new ATOM 849 N THR A 55 4.319 -1.650 4.273 1.00 0.00 N ATOM 850 CA THR A 55 5.418 -1.031 5.010 1.00 0.00 C ATOM 851 C THR A 55 6.750 -1.703 4.668 1.00 0.00 C ATOM 852 O THR A 55 7.545 -2.035 5.551 1.00 0.00 O ATOM 853 CB THR A 55 5.170 -1.133 6.518 1.00 0.00 C ATOM 854 OG1 THR A 55 6.304 -0.637 7.217 1.00 0.00 O ATOM 855 CG2 THR A 55 4.931 -2.594 6.900 1.00 0.00 C ATOM 0 H THR A 55 4.265 -2.665 4.356 1.00 0.00 H new ATOM 0 HA THR A 55 5.468 0.019 4.720 1.00 0.00 H new ATOM 0 HB THR A 55 4.293 -0.543 6.783 1.00 0.00 H new ATOM 0 HG1 THR A 55 7.091 -1.173 6.985 1.00 0.00 H new ATOM 0 HG21 THR A 55 4.755 -2.665 7.973 1.00 0.00 H new ATOM 0 HG22 THR A 55 4.061 -2.973 6.363 1.00 0.00 H new ATOM 0 HG23 THR A 55 5.807 -3.187 6.636 1.00 0.00 H new ATOM 863 N VAL A 56 6.985 -1.896 3.375 1.00 0.00 N ATOM 864 CA VAL A 56 8.224 -2.527 2.915 1.00 0.00 C ATOM 865 C VAL A 56 9.445 -1.725 3.367 1.00 0.00 C ATOM 866 O VAL A 56 10.468 -2.283 3.763 1.00 0.00 O ATOM 867 CB VAL A 56 8.241 -2.618 1.384 1.00 0.00 C ATOM 868 CG1 VAL A 56 7.085 -3.497 0.905 1.00 0.00 C ATOM 869 CG2 VAL A 56 8.087 -1.215 0.785 1.00 0.00 C ATOM 0 H VAL A 56 6.342 -1.628 2.630 1.00 0.00 H new ATOM 0 HA VAL A 56 8.265 -3.526 3.348 1.00 0.00 H new ATOM 0 HB VAL A 56 9.187 -3.054 1.063 1.00 0.00 H new ATOM 0 HG11 VAL A 56 7.101 -3.559 -0.183 1.00 0.00 H new ATOM 0 HG12 VAL A 56 7.189 -4.497 1.327 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.139 -3.063 1.230 1.00 0.00 H new ATOM 0 HG21 VAL A 56 8.099 -1.281 -0.303 1.00 0.00 H new ATOM 0 HG22 VAL A 56 7.142 -0.782 1.112 1.00 0.00 H new ATOM 0 HG23 VAL A 56 8.910 -0.584 1.120 1.00 0.00 H new ATOM 879 N GLY A 57 9.320 -0.406 3.277 1.00 0.00 N ATOM 880 CA GLY A 57 10.407 0.495 3.649 1.00 0.00 C ATOM 881 C GLY A 57 10.458 1.656 2.666 1.00 0.00 C ATOM 882 O GLY A 57 10.343 2.821 3.045 1.00 0.00 O ATOM 0 H GLY A 57 8.476 0.065 2.949 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.255 0.868 4.662 1.00 0.00 H new ATOM 0 HA3 GLY A 57 11.356 -0.041 3.646 1.00 0.00 H new ATOM 886 N TRP A 58 10.602 1.316 1.387 1.00 0.00 N ATOM 887 CA TRP A 58 10.635 2.330 0.336 1.00 0.00 C ATOM 888 C TRP A 58 9.235 2.928 0.113 1.00 0.00 C ATOM 889 O TRP A 58 9.082 3.933 -0.578 1.00 0.00 O ATOM 890 CB TRP A 58 11.168 1.726 -0.971 1.00 0.00 C ATOM 891 CG TRP A 58 10.248 0.651 -1.462 1.00 0.00 C ATOM 892 CD1 TRP A 58 10.423 -0.680 -1.282 1.00 0.00 C ATOM 893 CD2 TRP A 58 9.020 0.802 -2.220 1.00 0.00 C ATOM 894 NE1 TRP A 58 9.366 -1.351 -1.879 1.00 0.00 N ATOM 895 CE2 TRP A 58 8.480 -0.478 -2.474 1.00 0.00 C ATOM 896 CE3 TRP A 58 8.330 1.921 -2.707 1.00 0.00 C ATOM 897 CZ2 TRP A 58 7.295 -0.641 -3.188 1.00 0.00 C ATOM 898 CZ3 TRP A 58 7.138 1.763 -3.429 1.00 0.00 C ATOM 899 CH2 TRP A 58 6.622 0.484 -3.671 1.00 0.00 C ATOM 0 H TRP A 58 10.697 0.356 1.056 1.00 0.00 H new ATOM 0 HA TRP A 58 11.305 3.130 0.653 1.00 0.00 H new ATOM 0 HB2 TRP A 58 11.263 2.505 -1.727 1.00 0.00 H new ATOM 0 HB3 TRP A 58 12.165 1.315 -0.809 1.00 0.00 H new ATOM 0 HD1 TRP A 58 11.248 -1.142 -0.760 1.00 0.00 H new ATOM 0 HE1 TRP A 58 9.258 -2.365 -1.878 1.00 0.00 H new ATOM 0 HE3 TRP A 58 8.719 2.912 -2.525 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 6.899 -1.630 -3.367 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 6.615 2.632 -3.800 1.00 0.00 H new ATOM 0 HH2 TRP A 58 5.705 0.367 -4.230 1.00 0.00 H new ATOM 910 N VAL A 59 8.219 2.312 0.723 1.00 0.00 N ATOM 911 CA VAL A 59 6.857 2.808 0.602 1.00 0.00 C ATOM 912 C VAL A 59 6.689 4.014 1.527 1.00 0.00 C ATOM 913 O VAL A 59 6.002 4.978 1.199 1.00 0.00 O ATOM 914 CB VAL A 59 5.866 1.688 0.987 1.00 0.00 C ATOM 915 CG1 VAL A 59 4.436 2.229 1.145 1.00 0.00 C ATOM 916 CG2 VAL A 59 5.873 0.614 -0.106 1.00 0.00 C ATOM 0 H VAL A 59 8.318 1.476 1.300 1.00 0.00 H new ATOM 0 HA VAL A 59 6.655 3.112 -0.425 1.00 0.00 H new ATOM 0 HB VAL A 59 6.182 1.270 1.943 1.00 0.00 H new ATOM 0 HG11 VAL A 59 3.766 1.413 1.416 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.418 2.988 1.927 1.00 0.00 H new ATOM 0 HG13 VAL A 59 4.108 2.670 0.204 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.175 -0.180 0.160 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.573 1.059 -1.055 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.876 0.199 -0.201 1.00 0.00 H new ATOM 926 N GLN A 60 7.325 3.933 2.690 1.00 0.00 N ATOM 927 CA GLN A 60 7.249 5.006 3.679 1.00 0.00 C ATOM 928 C GLN A 60 7.731 6.332 3.096 1.00 0.00 C ATOM 929 O GLN A 60 7.077 7.361 3.256 1.00 0.00 O ATOM 930 CB GLN A 60 8.092 4.653 4.909 1.00 0.00 C ATOM 931 CG GLN A 60 7.206 3.986 5.968 1.00 0.00 C ATOM 932 CD GLN A 60 6.621 2.688 5.414 1.00 0.00 C ATOM 933 OE1 GLN A 60 7.175 1.609 5.622 1.00 0.00 O ATOM 934 NE2 GLN A 60 5.522 2.734 4.709 1.00 0.00 N ATOM 0 H GLN A 60 7.898 3.138 2.972 1.00 0.00 H new ATOM 0 HA GLN A 60 6.204 5.115 3.970 1.00 0.00 H new ATOM 0 HB2 GLN A 60 8.904 3.983 4.626 1.00 0.00 H new ATOM 0 HB3 GLN A 60 8.550 5.553 5.319 1.00 0.00 H new ATOM 0 HG2 GLN A 60 7.790 3.778 6.865 1.00 0.00 H new ATOM 0 HG3 GLN A 60 6.402 4.662 6.260 1.00 0.00 H new ATOM 0 HE21 GLN A 60 5.063 3.629 4.537 1.00 0.00 H new ATOM 0 HE22 GLN A 60 5.123 1.875 4.331 1.00 0.00 H new ATOM 943 N ARG A 61 8.877 6.308 2.418 1.00 0.00 N ATOM 944 CA ARG A 61 9.402 7.536 1.829 1.00 0.00 C ATOM 945 C ARG A 61 8.517 7.993 0.664 1.00 0.00 C ATOM 946 O ARG A 61 8.452 9.182 0.352 1.00 0.00 O ATOM 947 CB ARG A 61 10.856 7.359 1.364 1.00 0.00 C ATOM 948 CG ARG A 61 10.943 6.292 0.278 1.00 0.00 C ATOM 949 CD ARG A 61 12.288 5.571 0.379 1.00 0.00 C ATOM 950 NE ARG A 61 12.415 4.893 1.672 1.00 0.00 N ATOM 951 CZ ARG A 61 13.604 4.534 2.177 1.00 0.00 C ATOM 952 NH1 ARG A 61 14.720 4.759 1.523 1.00 0.00 N ATOM 953 NH2 ARG A 61 13.654 3.941 3.338 1.00 0.00 N ATOM 0 H ARG A 61 9.446 5.475 2.266 1.00 0.00 H new ATOM 0 HA ARG A 61 9.391 8.306 2.600 1.00 0.00 H new ATOM 0 HB2 ARG A 61 11.240 8.306 0.984 1.00 0.00 H new ATOM 0 HB3 ARG A 61 11.483 7.077 2.210 1.00 0.00 H new ATOM 0 HG2 ARG A 61 10.126 5.578 0.388 1.00 0.00 H new ATOM 0 HG3 ARG A 61 10.836 6.749 -0.706 1.00 0.00 H new ATOM 0 HD2 ARG A 61 12.379 4.845 -0.429 1.00 0.00 H new ATOM 0 HD3 ARG A 61 13.101 6.287 0.257 1.00 0.00 H new ATOM 0 HE ARG A 61 11.570 4.687 2.206 1.00 0.00 H new ATOM 0 HH11 ARG A 61 14.694 5.216 0.611 1.00 0.00 H new ATOM 0 HH12 ARG A 61 15.613 4.477 1.927 1.00 0.00 H new ATOM 0 HH21 ARG A 61 12.793 3.754 3.853 1.00 0.00 H new ATOM 0 HH22 ARG A 61 14.554 3.664 3.731 1.00 0.00 H new ATOM 967 N HIS A 62 7.812 7.043 0.040 1.00 0.00 N ATOM 968 CA HIS A 62 6.911 7.379 -1.062 1.00 0.00 C ATOM 969 C HIS A 62 5.598 7.930 -0.518 1.00 0.00 C ATOM 970 O HIS A 62 5.051 8.905 -1.035 1.00 0.00 O ATOM 971 CB HIS A 62 6.603 6.143 -1.914 1.00 0.00 C ATOM 972 CG HIS A 62 7.713 5.907 -2.897 1.00 0.00 C ATOM 973 ND1 HIS A 62 9.035 5.809 -2.507 1.00 0.00 N ATOM 974 CD2 HIS A 62 7.712 5.759 -4.262 1.00 0.00 C ATOM 975 CE1 HIS A 62 9.772 5.614 -3.615 1.00 0.00 C ATOM 976 NE2 HIS A 62 9.014 5.572 -4.713 1.00 0.00 N ATOM 0 H HIS A 62 7.848 6.051 0.276 1.00 0.00 H new ATOM 0 HA HIS A 62 7.407 8.129 -1.678 1.00 0.00 H new ATOM 0 HB2 HIS A 62 6.482 5.270 -1.273 1.00 0.00 H new ATOM 0 HB3 HIS A 62 5.661 6.282 -2.444 1.00 0.00 H new ATOM 0 HD2 HIS A 62 6.834 5.784 -4.890 1.00 0.00 H new ATOM 0 HE1 HIS A 62 10.846 5.505 -3.616 1.00 0.00 H new ATOM 0 HE2 HIS A 62 9.323 5.433 -5.675 1.00 0.00 H new ATOM 984 N ARG A 63 5.101 7.288 0.532 1.00 0.00 N ATOM 985 CA ARG A 63 3.846 7.711 1.151 1.00 0.00 C ATOM 986 C ARG A 63 4.070 8.922 2.055 1.00 0.00 C ATOM 987 O ARG A 63 3.143 9.685 2.322 1.00 0.00 O ATOM 988 CB ARG A 63 3.206 6.572 1.953 1.00 0.00 C ATOM 989 CG ARG A 63 4.166 6.059 3.026 1.00 0.00 C ATOM 990 CD ARG A 63 3.799 6.667 4.383 1.00 0.00 C ATOM 991 NE ARG A 63 2.545 6.096 4.881 1.00 0.00 N ATOM 992 CZ ARG A 63 2.058 6.397 6.094 1.00 0.00 C ATOM 993 NH1 ARG A 63 2.688 7.223 6.895 1.00 0.00 N ATOM 994 NH2 ARG A 63 0.935 5.858 6.485 1.00 0.00 N ATOM 0 H ARG A 63 5.541 6.479 0.971 1.00 0.00 H new ATOM 0 HA ARG A 63 3.164 7.989 0.348 1.00 0.00 H new ATOM 0 HB2 ARG A 63 2.285 6.922 2.420 1.00 0.00 H new ATOM 0 HB3 ARG A 63 2.934 5.757 1.282 1.00 0.00 H new ATOM 0 HG2 ARG A 63 4.119 4.971 3.080 1.00 0.00 H new ATOM 0 HG3 ARG A 63 5.191 6.321 2.765 1.00 0.00 H new ATOM 0 HD2 ARG A 63 4.599 6.481 5.099 1.00 0.00 H new ATOM 0 HD3 ARG A 63 3.700 7.748 4.288 1.00 0.00 H new ATOM 0 HE ARG A 63 2.026 5.449 4.287 1.00 0.00 H new ATOM 0 HH11 ARG A 63 3.566 7.650 6.599 1.00 0.00 H new ATOM 0 HH12 ARG A 63 2.300 7.438 7.813 1.00 0.00 H new ATOM 0 HH21 ARG A 63 0.437 5.215 5.870 1.00 0.00 H new ATOM 0 HH22 ARG A 63 0.556 6.080 7.406 1.00 0.00 H new ATOM 1008 N LYS A 64 5.311 9.115 2.505 1.00 0.00 N ATOM 1009 CA LYS A 64 5.619 10.269 3.344 1.00 0.00 C ATOM 1010 C LYS A 64 5.433 11.546 2.522 1.00 0.00 C ATOM 1011 O LYS A 64 5.059 12.594 3.049 1.00 0.00 O ATOM 1012 CB LYS A 64 7.061 10.202 3.861 1.00 0.00 C ATOM 1013 CG LYS A 64 7.320 11.365 4.823 1.00 0.00 C ATOM 1014 CD LYS A 64 8.570 11.072 5.654 1.00 0.00 C ATOM 1015 CE LYS A 64 9.814 11.227 4.778 1.00 0.00 C ATOM 1016 NZ LYS A 64 11.017 11.374 5.644 1.00 0.00 N ATOM 0 H LYS A 64 6.101 8.501 2.307 1.00 0.00 H new ATOM 0 HA LYS A 64 4.946 10.269 4.202 1.00 0.00 H new ATOM 0 HB2 LYS A 64 7.232 9.253 4.369 1.00 0.00 H new ATOM 0 HB3 LYS A 64 7.759 10.246 3.025 1.00 0.00 H new ATOM 0 HG2 LYS A 64 7.451 12.291 4.263 1.00 0.00 H new ATOM 0 HG3 LYS A 64 6.460 11.507 5.478 1.00 0.00 H new ATOM 0 HD2 LYS A 64 8.623 11.754 6.503 1.00 0.00 H new ATOM 0 HD3 LYS A 64 8.521 10.061 6.059 1.00 0.00 H new ATOM 0 HE2 LYS A 64 9.925 10.359 4.128 1.00 0.00 H new ATOM 0 HE3 LYS A 64 9.710 12.098 4.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 11.863 11.479 5.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 10.911 12.215 6.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 11.119 10.530 6.243 1.00 0.00 H new ATOM 1030 N MET A 65 5.688 11.434 1.217 1.00 0.00 N ATOM 1031 CA MET A 65 5.537 12.571 0.314 1.00 0.00 C ATOM 1032 C MET A 65 4.168 12.522 -0.357 1.00 0.00 C ATOM 1033 O MET A 65 3.391 13.474 -0.291 1.00 0.00 O ATOM 1034 CB MET A 65 6.623 12.545 -0.764 1.00 0.00 C ATOM 1035 CG MET A 65 7.969 12.924 -0.141 1.00 0.00 C ATOM 1036 SD MET A 65 8.980 13.801 -1.361 1.00 0.00 S ATOM 1037 CE MET A 65 10.594 13.241 -0.765 1.00 0.00 C ATOM 0 H MET A 65 5.998 10.573 0.766 1.00 0.00 H new ATOM 0 HA MET A 65 5.630 13.488 0.896 1.00 0.00 H new ATOM 0 HB2 MET A 65 6.683 11.553 -1.211 1.00 0.00 H new ATOM 0 HB3 MET A 65 6.372 13.240 -1.565 1.00 0.00 H new ATOM 0 HG2 MET A 65 7.811 13.553 0.735 1.00 0.00 H new ATOM 0 HG3 MET A 65 8.488 12.028 0.200 1.00 0.00 H new ATOM 0 HE1 MET A 65 11.380 13.670 -1.386 1.00 0.00 H new ATOM 0 HE2 MET A 65 10.732 13.561 0.268 1.00 0.00 H new ATOM 0 HE3 MET A 65 10.644 12.153 -0.817 1.00 0.00 H new ATOM 1047 N LEU A 66 3.880 11.387 -0.991 1.00 0.00 N ATOM 1048 CA LEU A 66 2.598 11.200 -1.665 1.00 0.00 C ATOM 1049 C LEU A 66 1.528 10.827 -0.644 1.00 0.00 C ATOM 1050 O LEU A 66 1.798 10.745 0.552 1.00 0.00 O ATOM 1051 CB LEU A 66 2.696 10.089 -2.713 1.00 0.00 C ATOM 1052 CG LEU A 66 3.483 10.452 -3.976 1.00 0.00 C ATOM 1053 CD1 LEU A 66 2.876 11.705 -4.612 1.00 0.00 C ATOM 1054 CD2 LEU A 66 4.942 10.728 -3.608 1.00 0.00 C ATOM 0 H LEU A 66 4.512 10.589 -1.052 1.00 0.00 H new ATOM 0 HA LEU A 66 2.332 12.134 -2.160 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.161 9.217 -2.253 1.00 0.00 H new ATOM 0 HB3 LEU A 66 1.687 9.796 -3.004 1.00 0.00 H new ATOM 0 HG LEU A 66 3.436 9.623 -4.682 1.00 0.00 H new ATOM 0 HD11 LEU A 66 3.435 11.964 -5.511 1.00 0.00 H new ATOM 0 HD12 LEU A 66 1.836 11.512 -4.875 1.00 0.00 H new ATOM 0 HD13 LEU A 66 2.924 12.532 -3.904 1.00 0.00 H new ATOM 0 HD21 LEU A 66 5.501 10.986 -4.507 1.00 0.00 H new ATOM 0 HD22 LEU A 66 4.989 11.557 -2.901 1.00 0.00 H new ATOM 0 HD23 LEU A 66 5.377 9.838 -3.153 1.00 0.00 H new ATOM 1066 N ARG A 67 0.311 10.600 -1.125 1.00 0.00 N ATOM 1067 CA ARG A 67 -0.784 10.231 -0.232 1.00 0.00 C ATOM 1068 C ARG A 67 -1.743 9.276 -0.932 1.00 0.00 C ATOM 1069 O ARG A 67 -1.537 8.899 -2.082 1.00 0.00 O ATOM 1070 CB ARG A 67 -1.553 11.470 0.244 1.00 0.00 C ATOM 1071 CG ARG A 67 -2.119 12.234 -0.957 1.00 0.00 C ATOM 1072 CD ARG A 67 -1.038 13.141 -1.538 1.00 0.00 C ATOM 1073 NE ARG A 67 -1.637 14.247 -2.290 1.00 0.00 N ATOM 1074 CZ ARG A 67 -0.923 15.314 -2.678 1.00 0.00 C ATOM 1075 NH1 ARG A 67 0.354 15.416 -2.400 1.00 0.00 N ATOM 1076 NH2 ARG A 67 -1.512 16.269 -3.345 1.00 0.00 N ATOM 0 H ARG A 67 0.059 10.663 -2.111 1.00 0.00 H new ATOM 0 HA ARG A 67 -0.349 9.736 0.636 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -2.363 11.171 0.909 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -0.892 12.119 0.819 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -2.468 11.533 -1.716 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -2.981 12.827 -0.651 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -0.417 13.536 -0.734 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -0.384 12.563 -2.191 1.00 0.00 H new ATOM 0 HE ARG A 67 -2.628 14.204 -2.526 1.00 0.00 H new ATOM 0 HH11 ARG A 67 0.823 14.675 -1.879 1.00 0.00 H new ATOM 0 HH12 ARG A 67 0.878 16.236 -2.705 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -2.505 16.199 -3.566 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -0.979 17.085 -3.645 1.00 0.00 H new ATOM 1090 N HIS A 68 -2.788 8.886 -0.214 1.00 0.00 N ATOM 1091 CA HIS A 68 -3.780 7.966 -0.766 1.00 0.00 C ATOM 1092 C HIS A 68 -4.443 8.557 -2.008 1.00 0.00 C ATOM 1093 O HIS A 68 -5.084 9.606 -1.952 1.00 0.00 O ATOM 1094 CB HIS A 68 -4.855 7.636 0.280 1.00 0.00 C ATOM 1095 CG HIS A 68 -5.542 8.896 0.748 1.00 0.00 C ATOM 1096 ND1 HIS A 68 -5.179 10.222 0.708 1.00 0.00 N flip ATOM 1097 CD2 HIS A 68 -6.786 8.865 1.360 1.00 0.00 C flip ATOM 1098 CE1 HIS A 68 -6.179 10.998 1.285 1.00 0.00 C flip ATOM 1099 NE2 HIS A 68 -7.122 10.133 1.661 1.00 0.00 N flip ATOM 0 H HIS A 68 -2.972 9.187 0.743 1.00 0.00 H new ATOM 0 HA HIS A 68 -3.260 7.050 -1.046 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -5.588 6.952 -0.147 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -4.400 7.126 1.129 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -7.378 7.984 1.559 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -6.190 12.071 1.403 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -7.992 10.400 2.121 1.00 0.00 H new ATOM 1107 N CYS A 69 -4.274 7.869 -3.138 1.00 0.00 N ATOM 1108 CA CYS A 69 -4.852 8.327 -4.411 1.00 0.00 C ATOM 1109 C CYS A 69 -6.343 8.665 -4.256 1.00 0.00 C ATOM 1110 O CYS A 69 -7.002 8.169 -3.341 1.00 0.00 O ATOM 1111 CB CYS A 69 -4.710 7.253 -5.499 1.00 0.00 C ATOM 1112 SG CYS A 69 -3.006 6.614 -5.585 1.00 0.00 S ATOM 0 H CYS A 69 -3.746 6.998 -3.202 1.00 0.00 H new ATOM 0 HA CYS A 69 -4.303 9.222 -4.703 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -5.398 6.433 -5.294 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -4.992 7.672 -6.465 1.00 0.00 H new