USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 443 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 31 THR OG1 : rot 124:sc= 0.85 USER MOD Set 1.2: A 33 CYS SG : rot 173:sc= 0.434 USER MOD Set 1.3: A 35 HIS :FLIP no HE2:sc= 0.0948 F(o=-3.3,f=-2) USER MOD Set 1.4: A 52 CYS SG : rot 61:sc= -1.2 USER MOD Set 1.5: A 55 CYS SG : rot -54:sc= -2.13 USER MOD Set 1.6: A 57 GLN : amide:sc= -0.0499 X(o=-2,f=-2.4) USER MOD Set 2.1: A 18 CYS SG : rot 95:sc= 1.8 USER MOD Set 2.2: A 21 CYS SG : rot -54:sc= -0.584! USER MOD Set 2.3: A 38 CYS SG : rot 89:sc= -0.0816 USER MOD Set 2.4: A 41 CYS SG : rot 160:sc= -0.235 USER MOD Single : A 23 GLN : amide:sc= -2.35! X(o=-2.3!,f=-2.8) USER MOD Single : A 26 GLN : amide:sc= -8.76! C(o=-8.8!,f=-11!) USER MOD Single : A 27 ASN : amide:sc= -0.275 X(o=-0.28,f=-0.31) USER MOD Single : A 32 LYS NZ :NH3+ -118:sc= -0.441 (180deg=-2.17!) USER MOD Single : A 36 TYR OH : rot 180:sc= -0.496 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= -4.19! C(o=-4.2!,f=-5.3!) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot -55:sc= 0.603 USER MOD Single : A 64 ASN : amide:sc= 0 X(o=0,f=0.034) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 MET CE :methyl 148:sc= -2.27 (180deg=-3.43) USER MOD ----------------------------------------------------------------- ATOM 144 N ILE A 14 -1.869 -11.730 4.591 1.00 0.00 N ATOM 145 CA ILE A 14 -2.234 -10.331 4.407 1.00 0.00 C ATOM 146 C ILE A 14 -2.895 -9.766 5.659 1.00 0.00 C ATOM 147 O ILE A 14 -3.811 -10.359 6.229 1.00 0.00 O ATOM 148 CB ILE A 14 -3.186 -10.150 3.211 1.00 0.00 C ATOM 149 CG1 ILE A 14 -2.488 -10.549 1.909 1.00 0.00 C ATOM 150 CG2 ILE A 14 -3.675 -8.711 3.136 1.00 0.00 C ATOM 151 CD1 ILE A 14 -3.365 -10.408 0.685 1.00 0.00 C ATOM 0 HA ILE A 14 -1.310 -9.787 4.210 1.00 0.00 H new ATOM 0 HB ILE A 14 -4.049 -10.800 3.352 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -1.597 -9.934 1.781 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.152 -11.583 1.988 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.347 -8.599 2.285 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -4.206 -8.459 4.054 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -2.822 -8.043 3.015 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.805 -10.708 -0.201 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.243 -11.044 0.792 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.680 -9.370 0.581 1.00 0.00 H new ATOM 163 N PRO A 15 -2.423 -8.590 6.099 1.00 0.00 N ATOM 164 CA PRO A 15 -2.956 -7.917 7.287 1.00 0.00 C ATOM 165 C PRO A 15 -4.365 -7.380 7.066 1.00 0.00 C ATOM 166 O PRO A 15 -4.785 -7.158 5.930 1.00 0.00 O ATOM 167 CB PRO A 15 -1.973 -6.766 7.513 1.00 0.00 C ATOM 168 CG PRO A 15 -1.389 -6.497 6.170 1.00 0.00 C ATOM 169 CD PRO A 15 -1.332 -7.827 5.469 1.00 0.00 C ATOM 0 HA PRO A 15 -3.042 -8.595 8.136 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.479 -5.885 7.908 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.201 -7.040 8.232 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -2.002 -5.788 5.613 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.395 -6.059 6.257 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.483 -7.722 4.395 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.367 -8.314 5.609 1.00 0.00 H new ATOM 177 N PHE A 16 -5.092 -7.171 8.159 1.00 0.00 N ATOM 178 CA PHE A 16 -6.456 -6.659 8.083 1.00 0.00 C ATOM 179 C PHE A 16 -6.515 -5.202 8.533 1.00 0.00 C ATOM 180 O PHE A 16 -7.253 -4.396 7.966 1.00 0.00 O ATOM 181 CB PHE A 16 -7.391 -7.509 8.946 1.00 0.00 C ATOM 182 CG PHE A 16 -8.843 -7.338 8.604 1.00 0.00 C ATOM 183 CD1 PHE A 16 -9.290 -7.527 7.306 1.00 0.00 C ATOM 184 CD2 PHE A 16 -9.762 -6.988 9.580 1.00 0.00 C ATOM 185 CE1 PHE A 16 -10.626 -7.369 6.989 1.00 0.00 C ATOM 186 CE2 PHE A 16 -11.099 -6.829 9.269 1.00 0.00 C ATOM 187 CZ PHE A 16 -11.532 -7.021 7.972 1.00 0.00 C ATOM 0 H PHE A 16 -4.760 -7.348 9.107 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.781 -6.714 7.044 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -7.121 -8.559 8.834 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -7.240 -7.251 9.994 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -8.587 -7.801 6.534 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -9.429 -6.838 10.596 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -10.961 -7.518 5.973 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -11.804 -6.555 10.039 1.00 0.00 H new ATOM 0 HZ PHE A 16 -12.577 -6.899 7.727 1.00 0.00 H new ATOM 197 N ARG A 17 -5.734 -4.873 9.557 1.00 0.00 N ATOM 198 CA ARG A 17 -5.699 -3.514 10.085 1.00 0.00 C ATOM 199 C ARG A 17 -4.263 -3.011 10.195 1.00 0.00 C ATOM 200 O ARG A 17 -3.313 -3.792 10.133 1.00 0.00 O ATOM 201 CB ARG A 17 -6.377 -3.459 11.456 1.00 0.00 C ATOM 202 CG ARG A 17 -5.513 -3.999 12.584 1.00 0.00 C ATOM 203 CD ARG A 17 -5.965 -3.466 13.935 1.00 0.00 C ATOM 204 NE ARG A 17 -7.174 -4.133 14.411 1.00 0.00 N ATOM 205 CZ ARG A 17 -7.521 -4.200 15.691 1.00 0.00 C ATOM 206 NH1 ARG A 17 -6.755 -3.642 16.619 1.00 0.00 N ATOM 207 NH2 ARG A 17 -8.636 -4.825 16.046 1.00 0.00 N ATOM 0 H ARG A 17 -5.117 -5.528 10.037 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.240 -2.868 9.394 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.646 -2.426 11.678 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.305 -4.029 11.416 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.557 -5.088 12.588 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.473 -3.722 12.412 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.166 -3.601 14.664 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.149 -2.394 13.859 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.785 -4.571 13.722 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.897 -3.160 16.350 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.024 -3.695 17.602 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.228 -5.255 15.335 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.901 -4.876 17.030 1.00 0.00 H new ATOM 221 N CYS A 18 -4.111 -1.701 10.359 1.00 0.00 N ATOM 222 CA CYS A 18 -2.792 -1.092 10.477 1.00 0.00 C ATOM 223 C CYS A 18 -2.058 -1.618 11.707 1.00 0.00 C ATOM 224 O CYS A 18 -2.671 -2.176 12.618 1.00 0.00 O ATOM 225 CB CYS A 18 -2.915 0.431 10.556 1.00 0.00 C ATOM 226 SG CYS A 18 -1.327 1.296 10.771 1.00 0.00 S ATOM 0 H CYS A 18 -4.886 -1.040 10.413 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.216 -1.358 9.590 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.394 0.794 9.646 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.572 0.689 11.386 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.875 1.667 9.610 1.00 0.00 H new ATOM 231 N PHE A 19 -0.742 -1.436 11.727 1.00 0.00 N ATOM 232 CA PHE A 19 0.076 -1.893 12.844 1.00 0.00 C ATOM 233 C PHE A 19 0.646 -0.709 13.621 1.00 0.00 C ATOM 234 O PHE A 19 0.876 -0.797 14.827 1.00 0.00 O ATOM 235 CB PHE A 19 1.215 -2.782 12.340 1.00 0.00 C ATOM 236 CG PHE A 19 1.679 -2.434 10.955 1.00 0.00 C ATOM 237 CD1 PHE A 19 0.969 -2.860 9.845 1.00 0.00 C ATOM 238 CD2 PHE A 19 2.827 -1.682 10.764 1.00 0.00 C ATOM 239 CE1 PHE A 19 1.393 -2.541 8.568 1.00 0.00 C ATOM 240 CE2 PHE A 19 3.256 -1.359 9.490 1.00 0.00 C ATOM 241 CZ PHE A 19 2.539 -1.791 8.391 1.00 0.00 C ATOM 0 H PHE A 19 -0.219 -0.975 10.982 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.559 -2.473 13.513 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.058 -2.704 13.027 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.887 -3.822 12.354 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.073 -3.449 9.978 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.393 -1.344 11.620 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.829 -2.878 7.711 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.151 -0.770 9.354 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.874 -1.543 7.395 1.00 0.00 H new ATOM 251 N ILE A 20 0.872 0.397 12.919 1.00 0.00 N ATOM 252 CA ILE A 20 1.415 1.598 13.542 1.00 0.00 C ATOM 253 C ILE A 20 0.424 2.199 14.533 1.00 0.00 C ATOM 254 O ILE A 20 0.815 2.752 15.561 1.00 0.00 O ATOM 255 CB ILE A 20 1.780 2.662 12.489 1.00 0.00 C ATOM 256 CG1 ILE A 20 2.848 2.122 11.536 1.00 0.00 C ATOM 257 CG2 ILE A 20 2.263 3.935 13.168 1.00 0.00 C ATOM 258 CD1 ILE A 20 3.040 2.973 10.300 1.00 0.00 C ATOM 0 H ILE A 20 0.688 0.486 11.920 1.00 0.00 H new ATOM 0 HA ILE A 20 2.319 1.298 14.072 1.00 0.00 H new ATOM 0 HB ILE A 20 0.888 2.899 11.909 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.796 2.050 12.069 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.575 1.111 11.233 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.517 4.677 12.411 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.474 4.327 13.810 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.144 3.714 13.770 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.812 2.531 9.670 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.104 3.024 9.745 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.343 3.978 10.594 1.00 0.00 H new ATOM 270 N CYS A 21 -0.862 2.086 14.218 1.00 0.00 N ATOM 271 CA CYS A 21 -1.911 2.616 15.081 1.00 0.00 C ATOM 272 C CYS A 21 -2.832 1.500 15.565 1.00 0.00 C ATOM 273 O CYS A 21 -3.611 1.687 16.501 1.00 0.00 O ATOM 274 CB CYS A 21 -2.724 3.677 14.337 1.00 0.00 C ATOM 275 SG CYS A 21 -3.370 3.125 12.726 1.00 0.00 S ATOM 0 H CYS A 21 -1.203 1.632 13.371 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.437 3.074 15.949 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.560 3.985 14.965 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.099 4.557 14.184 1.00 0.00 H new ATOM 0 HG CYS A 21 -2.394 2.663 12.002 1.00 0.00 H new ATOM 280 N ARG A 22 -2.738 0.341 14.922 1.00 0.00 N ATOM 281 CA ARG A 22 -3.564 -0.804 15.286 1.00 0.00 C ATOM 282 C ARG A 22 -5.039 -0.515 15.026 1.00 0.00 C ATOM 283 O ARG A 22 -5.915 -1.051 15.705 1.00 0.00 O ATOM 284 CB ARG A 22 -3.355 -1.162 16.758 1.00 0.00 C ATOM 285 CG ARG A 22 -1.909 -1.468 17.112 1.00 0.00 C ATOM 286 CD ARG A 22 -1.455 -2.788 16.508 1.00 0.00 C ATOM 287 NE ARG A 22 -0.121 -3.168 16.964 1.00 0.00 N ATOM 288 CZ ARG A 22 0.635 -4.073 16.351 1.00 0.00 C ATOM 289 NH1 ARG A 22 0.190 -4.686 15.263 1.00 0.00 N ATOM 290 NH2 ARG A 22 1.839 -4.365 16.826 1.00 0.00 N ATOM 0 H ARG A 22 -2.098 0.170 14.146 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.263 -1.649 14.667 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.704 -0.336 17.377 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.971 -2.027 17.004 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.267 -0.663 16.754 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.799 -1.505 18.196 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.165 -3.571 16.773 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.458 -2.709 15.421 1.00 0.00 H new ATOM 0 HE ARG A 22 0.251 -2.714 17.798 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.735 -4.463 14.894 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.772 -5.380 14.795 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.185 -3.895 17.662 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.418 -5.060 16.355 1.00 0.00 H new ATOM 304 N GLN A 23 -5.306 0.334 14.039 1.00 0.00 N ATOM 305 CA GLN A 23 -6.675 0.695 13.690 1.00 0.00 C ATOM 306 C GLN A 23 -7.002 0.275 12.261 1.00 0.00 C ATOM 307 O GLN A 23 -6.129 -0.183 11.524 1.00 0.00 O ATOM 308 CB GLN A 23 -6.885 2.201 13.853 1.00 0.00 C ATOM 309 CG GLN A 23 -5.906 2.852 14.816 1.00 0.00 C ATOM 310 CD GLN A 23 -6.295 2.651 16.268 1.00 0.00 C ATOM 311 OE1 GLN A 23 -7.315 2.031 16.569 1.00 0.00 O ATOM 312 NE2 GLN A 23 -5.481 3.175 17.177 1.00 0.00 N ATOM 0 H GLN A 23 -4.592 0.785 13.467 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.347 0.167 14.366 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -6.795 2.679 12.878 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -7.901 2.382 14.204 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.911 2.440 14.650 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.849 3.920 14.604 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.646 3.681 16.882 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.691 3.071 18.170 1.00 0.00 H new ATOM 321 N ALA A 24 -8.264 0.433 11.877 1.00 0.00 N ATOM 322 CA ALA A 24 -8.705 0.072 10.535 1.00 0.00 C ATOM 323 C ALA A 24 -7.856 0.763 9.473 1.00 0.00 C ATOM 324 O ALA A 24 -7.556 1.952 9.582 1.00 0.00 O ATOM 325 CB ALA A 24 -10.174 0.423 10.350 1.00 0.00 C ATOM 0 H ALA A 24 -8.999 0.809 12.476 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.582 -1.005 10.416 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -10.490 0.148 9.344 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.773 -0.122 11.080 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.313 1.494 10.494 1.00 0.00 H new ATOM 331 N PHE A 25 -7.472 0.010 8.448 1.00 0.00 N ATOM 332 CA PHE A 25 -6.655 0.550 7.367 1.00 0.00 C ATOM 333 C PHE A 25 -7.369 1.705 6.671 1.00 0.00 C ATOM 334 O PHE A 25 -8.403 1.513 6.031 1.00 0.00 O ATOM 335 CB PHE A 25 -6.326 -0.546 6.352 1.00 0.00 C ATOM 336 CG PHE A 25 -5.080 -1.317 6.685 1.00 0.00 C ATOM 337 CD1 PHE A 25 -3.900 -0.656 6.986 1.00 0.00 C ATOM 338 CD2 PHE A 25 -5.089 -2.702 6.696 1.00 0.00 C ATOM 339 CE1 PHE A 25 -2.753 -1.362 7.293 1.00 0.00 C ATOM 340 CE2 PHE A 25 -3.945 -3.414 7.003 1.00 0.00 C ATOM 341 CZ PHE A 25 -2.775 -2.743 7.301 1.00 0.00 C ATOM 0 H PHE A 25 -7.713 -0.976 8.343 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.728 0.926 7.799 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.166 -1.238 6.291 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.212 -0.095 5.366 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.877 0.424 6.981 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -6.001 -3.232 6.462 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.840 -0.835 7.527 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -3.966 -4.494 7.010 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.879 -3.297 7.540 1.00 0.00 H new ATOM 351 N GLN A 26 -6.810 2.904 6.803 1.00 0.00 N ATOM 352 CA GLN A 26 -7.394 4.090 6.188 1.00 0.00 C ATOM 353 C GLN A 26 -6.505 4.615 5.065 1.00 0.00 C ATOM 354 O GLN A 26 -5.518 5.305 5.313 1.00 0.00 O ATOM 355 CB GLN A 26 -7.608 5.182 7.238 1.00 0.00 C ATOM 356 CG GLN A 26 -8.986 5.149 7.879 1.00 0.00 C ATOM 357 CD GLN A 26 -9.293 3.816 8.533 1.00 0.00 C ATOM 358 OE1 GLN A 26 -9.340 2.781 7.868 1.00 0.00 O ATOM 359 NE2 GLN A 26 -9.504 3.834 9.844 1.00 0.00 N ATOM 0 H GLN A 26 -5.954 3.079 7.330 1.00 0.00 H new ATOM 0 HA GLN A 26 -8.358 3.811 5.763 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -6.852 5.079 8.016 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.456 6.156 6.773 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -9.054 5.940 8.626 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -9.740 5.360 7.121 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.455 4.715 10.356 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -9.715 2.967 10.339 1.00 0.00 H new ATOM 368 N ASN A 27 -6.863 4.281 3.829 1.00 0.00 N ATOM 369 CA ASN A 27 -6.097 4.718 2.668 1.00 0.00 C ATOM 370 C ASN A 27 -4.684 4.145 2.701 1.00 0.00 C ATOM 371 O ASN A 27 -3.692 4.866 2.592 1.00 0.00 O ATOM 372 CB ASN A 27 -6.039 6.246 2.615 1.00 0.00 C ATOM 373 CG ASN A 27 -7.323 6.891 3.099 1.00 0.00 C ATOM 374 OD1 ASN A 27 -8.414 6.539 2.651 1.00 0.00 O ATOM 375 ND2 ASN A 27 -7.198 7.841 4.018 1.00 0.00 N ATOM 0 H ASN A 27 -7.678 3.710 3.606 1.00 0.00 H new ATOM 0 HA ASN A 27 -6.598 4.349 1.773 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.207 6.597 3.226 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.839 6.564 1.592 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.027 8.311 4.381 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.273 8.100 4.361 1.00 0.00 H new ATOM 382 N PRO A 28 -4.587 2.816 2.856 1.00 0.00 N ATOM 383 CA PRO A 28 -3.301 2.116 2.906 1.00 0.00 C ATOM 384 C PRO A 28 -2.591 2.109 1.556 1.00 0.00 C ATOM 385 O PRO A 28 -3.228 1.983 0.510 1.00 0.00 O ATOM 386 CB PRO A 28 -3.687 0.692 3.315 1.00 0.00 C ATOM 387 CG PRO A 28 -5.097 0.537 2.858 1.00 0.00 C ATOM 388 CD PRO A 28 -5.728 1.895 2.993 1.00 0.00 C ATOM 0 HA PRO A 28 -2.603 2.596 3.591 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -3.035 -0.045 2.846 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -3.602 0.553 4.393 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -5.137 0.189 1.826 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.625 -0.200 3.463 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -6.479 2.068 2.222 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.226 2.013 3.955 1.00 0.00 H new ATOM 396 N VAL A 29 -1.269 2.244 1.587 1.00 0.00 N ATOM 397 CA VAL A 29 -0.473 2.252 0.365 1.00 0.00 C ATOM 398 C VAL A 29 0.563 1.134 0.378 1.00 0.00 C ATOM 399 O VAL A 29 1.154 0.832 1.415 1.00 0.00 O ATOM 400 CB VAL A 29 0.245 3.600 0.172 1.00 0.00 C ATOM 401 CG1 VAL A 29 -0.762 4.708 -0.097 1.00 0.00 C ATOM 402 CG2 VAL A 29 1.099 3.928 1.388 1.00 0.00 C ATOM 0 H VAL A 29 -0.727 2.349 2.444 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.163 2.095 -0.464 1.00 0.00 H new ATOM 0 HB VAL A 29 0.902 3.521 -0.694 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.236 5.653 -0.231 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.326 4.476 -1.000 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.447 4.790 0.747 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.599 4.884 1.234 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.465 3.988 2.272 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.846 3.147 1.530 1.00 0.00 H new ATOM 412 N VAL A 30 0.779 0.521 -0.782 1.00 0.00 N ATOM 413 CA VAL A 30 1.745 -0.564 -0.906 1.00 0.00 C ATOM 414 C VAL A 30 3.138 -0.026 -1.214 1.00 0.00 C ATOM 415 O VAL A 30 3.314 0.794 -2.115 1.00 0.00 O ATOM 416 CB VAL A 30 1.335 -1.558 -2.008 1.00 0.00 C ATOM 417 CG1 VAL A 30 1.473 -0.919 -3.382 1.00 0.00 C ATOM 418 CG2 VAL A 30 2.167 -2.828 -1.915 1.00 0.00 C ATOM 0 H VAL A 30 0.298 0.758 -1.650 1.00 0.00 H new ATOM 0 HA VAL A 30 1.763 -1.083 0.052 1.00 0.00 H new ATOM 0 HB VAL A 30 0.288 -1.825 -1.862 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.179 -1.636 -4.148 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.830 -0.041 -3.441 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.509 -0.621 -3.542 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.864 -3.520 -2.701 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.222 -2.581 -2.035 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.012 -3.294 -0.942 1.00 0.00 H new ATOM 428 N THR A 31 4.128 -0.494 -0.460 1.00 0.00 N ATOM 429 CA THR A 31 5.506 -0.061 -0.651 1.00 0.00 C ATOM 430 C THR A 31 6.329 -1.138 -1.348 1.00 0.00 C ATOM 431 O THR A 31 5.829 -2.223 -1.644 1.00 0.00 O ATOM 432 CB THR A 31 6.175 0.294 0.690 1.00 0.00 C ATOM 433 OG1 THR A 31 5.886 -0.716 1.664 1.00 0.00 O ATOM 434 CG2 THR A 31 5.692 1.645 1.195 1.00 0.00 C ATOM 0 H THR A 31 4.000 -1.174 0.290 1.00 0.00 H new ATOM 0 HA THR A 31 5.473 0.830 -1.278 1.00 0.00 H new ATOM 0 HB THR A 31 7.252 0.347 0.531 1.00 0.00 H new ATOM 0 HG1 THR A 31 6.725 -1.077 2.019 1.00 0.00 H new ATOM 0 HG21 THR A 31 6.178 1.874 2.143 1.00 0.00 H new ATOM 0 HG22 THR A 31 5.939 2.416 0.465 1.00 0.00 H new ATOM 0 HG23 THR A 31 4.612 1.615 1.339 1.00 0.00 H new ATOM 442 N LYS A 32 7.596 -0.832 -1.607 1.00 0.00 N ATOM 443 CA LYS A 32 8.491 -1.775 -2.268 1.00 0.00 C ATOM 444 C LYS A 32 8.694 -3.023 -1.414 1.00 0.00 C ATOM 445 O LYS A 32 8.937 -4.111 -1.935 1.00 0.00 O ATOM 446 CB LYS A 32 9.842 -1.114 -2.552 1.00 0.00 C ATOM 447 CG LYS A 32 9.862 -0.298 -3.833 1.00 0.00 C ATOM 448 CD LYS A 32 11.214 0.360 -4.053 1.00 0.00 C ATOM 449 CE LYS A 32 11.405 1.561 -3.139 1.00 0.00 C ATOM 450 NZ LYS A 32 11.992 1.172 -1.827 1.00 0.00 N ATOM 0 H LYS A 32 8.026 0.062 -1.369 1.00 0.00 H new ATOM 0 HA LYS A 32 8.033 -2.072 -3.211 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.104 -0.467 -1.715 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.610 -1.886 -2.611 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.628 -0.943 -4.680 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.087 0.467 -3.791 1.00 0.00 H new ATOM 0 HD2 LYS A 32 12.007 -0.366 -3.872 1.00 0.00 H new ATOM 0 HD3 LYS A 32 11.302 0.675 -5.093 1.00 0.00 H new ATOM 0 HE2 LYS A 32 12.055 2.288 -3.626 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.444 2.050 -2.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.323 1.403 -1.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 12.183 0.150 -1.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 12.881 1.691 -1.677 1.00 0.00 H new ATOM 464 N CYS A 33 8.590 -2.857 -0.099 1.00 0.00 N ATOM 465 CA CYS A 33 8.761 -3.970 0.828 1.00 0.00 C ATOM 466 C CYS A 33 7.488 -4.807 0.912 1.00 0.00 C ATOM 467 O CYS A 33 7.346 -5.652 1.797 1.00 0.00 O ATOM 468 CB CYS A 33 9.136 -3.451 2.217 1.00 0.00 C ATOM 469 SG CYS A 33 7.994 -2.193 2.874 1.00 0.00 S ATOM 0 H CYS A 33 8.388 -1.963 0.348 1.00 0.00 H new ATOM 0 HA CYS A 33 9.567 -4.602 0.454 1.00 0.00 H new ATOM 0 HB2 CYS A 33 9.171 -4.292 2.910 1.00 0.00 H new ATOM 0 HB3 CYS A 33 10.140 -3.029 2.177 1.00 0.00 H new ATOM 0 HG CYS A 33 8.304 -1.928 4.109 1.00 0.00 H new ATOM 474 N ARG A 34 6.566 -4.568 -0.014 1.00 0.00 N ATOM 475 CA ARG A 34 5.305 -5.298 -0.044 1.00 0.00 C ATOM 476 C ARG A 34 4.557 -5.146 1.277 1.00 0.00 C ATOM 477 O ARG A 34 4.077 -6.127 1.847 1.00 0.00 O ATOM 478 CB ARG A 34 5.556 -6.780 -0.333 1.00 0.00 C ATOM 479 CG ARG A 34 5.575 -7.117 -1.815 1.00 0.00 C ATOM 480 CD ARG A 34 4.172 -7.355 -2.350 1.00 0.00 C ATOM 481 NE ARG A 34 4.174 -8.224 -3.524 1.00 0.00 N ATOM 482 CZ ARG A 34 3.070 -8.697 -4.090 1.00 0.00 C ATOM 483 NH1 ARG A 34 1.880 -8.385 -3.594 1.00 0.00 N ATOM 484 NH2 ARG A 34 3.153 -9.482 -5.156 1.00 0.00 N ATOM 0 H ARG A 34 6.669 -3.874 -0.754 1.00 0.00 H new ATOM 0 HA ARG A 34 4.690 -4.878 -0.840 1.00 0.00 H new ATOM 0 HB2 ARG A 34 6.509 -7.071 0.109 1.00 0.00 H new ATOM 0 HB3 ARG A 34 4.783 -7.373 0.156 1.00 0.00 H new ATOM 0 HG2 ARG A 34 6.043 -6.303 -2.368 1.00 0.00 H new ATOM 0 HG3 ARG A 34 6.184 -8.006 -1.979 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.557 -7.802 -1.569 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.715 -6.399 -2.607 1.00 0.00 H new ATOM 0 HE ARG A 34 5.073 -8.482 -3.931 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.811 -7.780 -2.776 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.034 -8.750 -4.031 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.066 -9.723 -5.542 1.00 0.00 H new ATOM 0 HH22 ARG A 34 2.304 -9.845 -5.590 1.00 0.00 H new ATOM 498 N HIS A 35 4.461 -3.911 1.758 1.00 0.00 N ATOM 499 CA HIS A 35 3.771 -3.630 3.012 1.00 0.00 C ATOM 500 C HIS A 35 2.739 -2.522 2.828 1.00 0.00 C ATOM 501 O HIS A 35 2.790 -1.767 1.856 1.00 0.00 O ATOM 502 CB HIS A 35 4.776 -3.232 4.094 1.00 0.00 C ATOM 503 CG HIS A 35 5.556 -4.388 4.641 1.00 0.00 C ATOM 504 ND1 HIS A 35 5.360 -5.722 4.526 1.00 0.00 N flip ATOM 505 CD2 HIS A 35 6.689 -4.234 5.412 1.00 0.00 C flip ATOM 506 CE1 HIS A 35 6.368 -6.344 5.221 1.00 0.00 C flip ATOM 507 NE2 HIS A 35 7.156 -5.423 5.746 1.00 0.00 N flip ATOM 0 H HIS A 35 4.852 -3.089 1.299 1.00 0.00 H new ATOM 0 HA HIS A 35 3.253 -4.537 3.324 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.469 -2.499 3.682 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.244 -2.744 4.911 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.604 -6.180 4.017 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.126 -3.289 5.698 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.496 -7.412 5.322 1.00 0.00 H new ATOM 515 N TYR A 36 1.803 -2.430 3.766 1.00 0.00 N ATOM 516 CA TYR A 36 0.757 -1.417 3.705 1.00 0.00 C ATOM 517 C TYR A 36 0.756 -0.559 4.967 1.00 0.00 C ATOM 518 O TYR A 36 1.041 -1.044 6.062 1.00 0.00 O ATOM 519 CB TYR A 36 -0.611 -2.076 3.522 1.00 0.00 C ATOM 520 CG TYR A 36 -0.606 -3.217 2.530 1.00 0.00 C ATOM 521 CD1 TYR A 36 -0.670 -2.975 1.163 1.00 0.00 C ATOM 522 CD2 TYR A 36 -0.537 -4.537 2.959 1.00 0.00 C ATOM 523 CE1 TYR A 36 -0.666 -4.014 0.253 1.00 0.00 C ATOM 524 CE2 TYR A 36 -0.531 -5.582 2.055 1.00 0.00 C ATOM 525 CZ TYR A 36 -0.596 -5.315 0.704 1.00 0.00 C ATOM 526 OH TYR A 36 -0.592 -6.354 -0.199 1.00 0.00 O ATOM 0 H TYR A 36 1.748 -3.045 4.578 1.00 0.00 H new ATOM 0 HA TYR A 36 0.960 -0.773 2.849 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.959 -2.446 4.487 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -1.327 -1.323 3.193 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.724 -1.957 0.806 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -0.487 -4.750 4.017 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -0.717 -3.808 -0.806 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -0.476 -6.602 2.405 1.00 0.00 H new ATOM 0 HH TYR A 36 -0.538 -7.206 0.283 1.00 0.00 H new ATOM 536 N PHE A 37 0.432 0.720 4.805 1.00 0.00 N ATOM 537 CA PHE A 37 0.393 1.647 5.930 1.00 0.00 C ATOM 538 C PHE A 37 -0.579 2.792 5.658 1.00 0.00 C ATOM 539 O PHE A 37 -0.691 3.271 4.529 1.00 0.00 O ATOM 540 CB PHE A 37 1.791 2.205 6.206 1.00 0.00 C ATOM 541 CG PHE A 37 2.893 1.221 5.936 1.00 0.00 C ATOM 542 CD1 PHE A 37 3.157 0.793 4.645 1.00 0.00 C ATOM 543 CD2 PHE A 37 3.666 0.724 6.974 1.00 0.00 C ATOM 544 CE1 PHE A 37 4.171 -0.112 4.393 1.00 0.00 C ATOM 545 CE2 PHE A 37 4.681 -0.180 6.728 1.00 0.00 C ATOM 546 CZ PHE A 37 4.933 -0.600 5.436 1.00 0.00 C ATOM 0 H PHE A 37 0.193 1.138 3.906 1.00 0.00 H new ATOM 0 HA PHE A 37 0.047 1.101 6.807 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.948 3.091 5.591 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.847 2.525 7.247 1.00 0.00 H new ATOM 0 HD1 PHE A 37 2.563 1.171 3.826 1.00 0.00 H new ATOM 0 HD2 PHE A 37 3.472 1.047 7.986 1.00 0.00 H new ATOM 0 HE1 PHE A 37 4.367 -0.437 3.382 1.00 0.00 H new ATOM 0 HE2 PHE A 37 5.277 -0.558 7.545 1.00 0.00 H new ATOM 0 HZ PHE A 37 5.725 -1.309 5.242 1.00 0.00 H new ATOM 556 N CYS A 38 -1.280 3.225 6.700 1.00 0.00 N ATOM 557 CA CYS A 38 -2.244 4.311 6.576 1.00 0.00 C ATOM 558 C CYS A 38 -1.608 5.529 5.911 1.00 0.00 C ATOM 559 O CYS A 38 -0.535 5.978 6.313 1.00 0.00 O ATOM 560 CB CYS A 38 -2.790 4.696 7.952 1.00 0.00 C ATOM 561 SG CYS A 38 -3.366 3.281 8.945 1.00 0.00 S ATOM 0 H CYS A 38 -1.198 2.840 7.641 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.066 3.964 5.950 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.012 5.222 8.506 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.616 5.395 7.821 1.00 0.00 H new ATOM 0 HG CYS A 38 -2.376 2.809 9.643 1.00 0.00 H new ATOM 566 N GLU A 39 -2.278 6.057 4.892 1.00 0.00 N ATOM 567 CA GLU A 39 -1.778 7.222 4.171 1.00 0.00 C ATOM 568 C GLU A 39 -1.160 8.233 5.133 1.00 0.00 C ATOM 569 O GLU A 39 -0.189 8.910 4.797 1.00 0.00 O ATOM 570 CB GLU A 39 -2.907 7.882 3.377 1.00 0.00 C ATOM 571 CG GLU A 39 -2.453 9.069 2.545 1.00 0.00 C ATOM 572 CD GLU A 39 -3.542 10.110 2.371 1.00 0.00 C ATOM 573 OE1 GLU A 39 -4.306 10.335 3.333 1.00 0.00 O ATOM 574 OE2 GLU A 39 -3.630 10.700 1.274 1.00 0.00 O ATOM 0 H GLU A 39 -3.168 5.697 4.547 1.00 0.00 H new ATOM 0 HA GLU A 39 -1.006 6.885 3.479 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.359 7.140 2.719 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.683 8.210 4.069 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.587 9.530 3.019 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.130 8.719 1.565 1.00 0.00 H new ATOM 581 N SER A 40 -1.731 8.328 6.329 1.00 0.00 N ATOM 582 CA SER A 40 -1.239 9.258 7.339 1.00 0.00 C ATOM 583 C SER A 40 -0.007 8.697 8.041 1.00 0.00 C ATOM 584 O SER A 40 0.987 9.398 8.232 1.00 0.00 O ATOM 585 CB SER A 40 -2.335 9.556 8.365 1.00 0.00 C ATOM 586 OG SER A 40 -1.820 10.292 9.461 1.00 0.00 O ATOM 0 H SER A 40 -2.535 7.773 6.623 1.00 0.00 H new ATOM 0 HA SER A 40 -0.958 10.185 6.838 1.00 0.00 H new ATOM 0 HB2 SER A 40 -3.139 10.119 7.890 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.768 8.621 8.722 1.00 0.00 H new ATOM 0 HG SER A 40 -2.540 10.471 10.102 1.00 0.00 H new ATOM 592 N CYS A 41 -0.080 7.426 8.425 1.00 0.00 N ATOM 593 CA CYS A 41 1.028 6.768 9.107 1.00 0.00 C ATOM 594 C CYS A 41 2.277 6.758 8.231 1.00 0.00 C ATOM 595 O CYS A 41 3.378 7.048 8.698 1.00 0.00 O ATOM 596 CB CYS A 41 0.643 5.336 9.483 1.00 0.00 C ATOM 597 SG CYS A 41 -0.473 5.218 10.918 1.00 0.00 S ATOM 0 H CYS A 41 -0.895 6.832 8.275 1.00 0.00 H new ATOM 0 HA CYS A 41 1.248 7.329 10.015 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.166 4.862 8.625 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.551 4.771 9.695 1.00 0.00 H new ATOM 0 HG CYS A 41 -1.074 4.065 10.907 1.00 0.00 H new ATOM 602 N ALA A 42 2.098 6.422 6.958 1.00 0.00 N ATOM 603 CA ALA A 42 3.209 6.376 6.016 1.00 0.00 C ATOM 604 C ALA A 42 3.908 7.728 5.925 1.00 0.00 C ATOM 605 O ALA A 42 5.131 7.816 6.041 1.00 0.00 O ATOM 606 CB ALA A 42 2.719 5.940 4.643 1.00 0.00 C ATOM 0 H ALA A 42 1.193 6.177 6.555 1.00 0.00 H new ATOM 0 HA ALA A 42 3.932 5.646 6.381 1.00 0.00 H new ATOM 0 HB1 ALA A 42 3.559 5.910 3.949 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.272 4.949 4.714 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.974 6.649 4.280 1.00 0.00 H new ATOM 612 N LEU A 43 3.125 8.781 5.717 1.00 0.00 N ATOM 613 CA LEU A 43 3.669 10.130 5.609 1.00 0.00 C ATOM 614 C LEU A 43 4.222 10.602 6.950 1.00 0.00 C ATOM 615 O LEU A 43 5.409 10.905 7.070 1.00 0.00 O ATOM 616 CB LEU A 43 2.590 11.099 5.120 1.00 0.00 C ATOM 617 CG LEU A 43 1.957 10.771 3.768 1.00 0.00 C ATOM 618 CD1 LEU A 43 0.722 11.628 3.535 1.00 0.00 C ATOM 619 CD2 LEU A 43 2.964 10.966 2.645 1.00 0.00 C ATOM 0 H LEU A 43 2.111 8.726 5.620 1.00 0.00 H new ATOM 0 HA LEU A 43 4.485 10.110 4.886 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.799 11.139 5.869 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.025 12.097 5.063 1.00 0.00 H new ATOM 0 HG LEU A 43 1.652 9.725 3.776 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.285 11.381 2.568 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.007 11.437 4.322 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.002 12.681 3.548 1.00 0.00 H new ATOM 0 HD21 LEU A 43 2.495 10.728 1.690 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.301 12.002 2.635 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.818 10.308 2.804 1.00 0.00 H new ATOM 631 N GLU A 44 3.354 10.660 7.956 1.00 0.00 N ATOM 632 CA GLU A 44 3.758 11.094 9.288 1.00 0.00 C ATOM 633 C GLU A 44 5.037 10.387 9.726 1.00 0.00 C ATOM 634 O GLU A 44 6.010 11.029 10.124 1.00 0.00 O ATOM 635 CB GLU A 44 2.640 10.821 10.297 1.00 0.00 C ATOM 636 CG GLU A 44 2.910 11.402 11.675 1.00 0.00 C ATOM 637 CD GLU A 44 2.697 12.902 11.728 1.00 0.00 C ATOM 638 OE1 GLU A 44 1.958 13.426 10.868 1.00 0.00 O ATOM 639 OE2 GLU A 44 3.269 13.552 12.628 1.00 0.00 O ATOM 0 H GLU A 44 2.368 10.412 7.874 1.00 0.00 H new ATOM 0 HA GLU A 44 3.951 12.166 9.251 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.707 11.234 9.914 1.00 0.00 H new ATOM 0 HB3 GLU A 44 2.498 9.744 10.387 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.257 10.920 12.403 1.00 0.00 H new ATOM 0 HG3 GLU A 44 3.935 11.174 11.967 1.00 0.00 H new ATOM 646 N HIS A 45 5.029 9.059 9.651 1.00 0.00 N ATOM 647 CA HIS A 45 6.188 8.264 10.040 1.00 0.00 C ATOM 648 C HIS A 45 7.389 8.588 9.157 1.00 0.00 C ATOM 649 O HIS A 45 8.506 8.756 9.647 1.00 0.00 O ATOM 650 CB HIS A 45 5.862 6.773 9.952 1.00 0.00 C ATOM 651 CG HIS A 45 6.753 5.915 10.797 1.00 0.00 C ATOM 652 ND1 HIS A 45 7.002 6.171 12.128 1.00 0.00 N ATOM 653 CD2 HIS A 45 7.453 4.797 10.492 1.00 0.00 C ATOM 654 CE1 HIS A 45 7.819 5.249 12.606 1.00 0.00 C ATOM 655 NE2 HIS A 45 8.108 4.403 11.634 1.00 0.00 N ATOM 0 H HIS A 45 4.233 8.512 9.324 1.00 0.00 H new ATOM 0 HA HIS A 45 6.440 8.513 11.071 1.00 0.00 H new ATOM 0 HB2 HIS A 45 4.827 6.617 10.255 1.00 0.00 H new ATOM 0 HB3 HIS A 45 5.941 6.453 8.913 1.00 0.00 H new ATOM 0 HD2 HIS A 45 7.490 4.306 9.531 1.00 0.00 H new ATOM 0 HE1 HIS A 45 8.188 5.196 13.620 1.00 0.00 H new ATOM 0 HE2 HIS A 45 8.718 3.590 11.717 1.00 0.00 H new ATOM 663 N PHE A 46 7.153 8.672 7.852 1.00 0.00 N ATOM 664 CA PHE A 46 8.216 8.973 6.900 1.00 0.00 C ATOM 665 C PHE A 46 9.001 10.208 7.334 1.00 0.00 C ATOM 666 O PHE A 46 10.226 10.246 7.228 1.00 0.00 O ATOM 667 CB PHE A 46 7.631 9.192 5.503 1.00 0.00 C ATOM 668 CG PHE A 46 8.550 9.940 4.579 1.00 0.00 C ATOM 669 CD1 PHE A 46 9.801 9.434 4.266 1.00 0.00 C ATOM 670 CD2 PHE A 46 8.162 11.149 4.025 1.00 0.00 C ATOM 671 CE1 PHE A 46 10.649 10.119 3.416 1.00 0.00 C ATOM 672 CE2 PHE A 46 9.005 11.838 3.174 1.00 0.00 C ATOM 673 CZ PHE A 46 10.251 11.324 2.870 1.00 0.00 C ATOM 0 H PHE A 46 6.235 8.536 7.429 1.00 0.00 H new ATOM 0 HA PHE A 46 8.897 8.122 6.872 1.00 0.00 H new ATOM 0 HB2 PHE A 46 7.394 8.224 5.061 1.00 0.00 H new ATOM 0 HB3 PHE A 46 6.693 9.740 5.592 1.00 0.00 H new ATOM 0 HD1 PHE A 46 10.118 8.493 4.691 1.00 0.00 H new ATOM 0 HD2 PHE A 46 7.190 11.557 4.261 1.00 0.00 H new ATOM 0 HE1 PHE A 46 11.621 9.713 3.179 1.00 0.00 H new ATOM 0 HE2 PHE A 46 8.690 12.778 2.746 1.00 0.00 H new ATOM 0 HZ PHE A 46 10.912 11.863 2.207 1.00 0.00 H new ATOM 683 N ARG A 47 8.285 11.215 7.823 1.00 0.00 N ATOM 684 CA ARG A 47 8.913 12.452 8.271 1.00 0.00 C ATOM 685 C ARG A 47 10.017 12.165 9.284 1.00 0.00 C ATOM 686 O ARG A 47 11.169 12.553 9.088 1.00 0.00 O ATOM 687 CB ARG A 47 7.869 13.384 8.890 1.00 0.00 C ATOM 688 CG ARG A 47 6.961 14.046 7.866 1.00 0.00 C ATOM 689 CD ARG A 47 5.876 14.874 8.537 1.00 0.00 C ATOM 690 NE ARG A 47 5.239 15.800 7.605 1.00 0.00 N ATOM 691 CZ ARG A 47 5.756 16.977 7.270 1.00 0.00 C ATOM 692 NH1 ARG A 47 6.911 17.369 7.789 1.00 0.00 N ATOM 693 NH2 ARG A 47 5.116 17.765 6.415 1.00 0.00 N ATOM 0 H ARG A 47 7.270 11.199 7.919 1.00 0.00 H new ATOM 0 HA ARG A 47 9.357 12.940 7.403 1.00 0.00 H new ATOM 0 HB2 ARG A 47 7.258 12.816 9.592 1.00 0.00 H new ATOM 0 HB3 ARG A 47 8.379 14.157 9.464 1.00 0.00 H new ATOM 0 HG2 ARG A 47 7.554 14.684 7.211 1.00 0.00 H new ATOM 0 HG3 ARG A 47 6.502 13.283 7.238 1.00 0.00 H new ATOM 0 HD2 ARG A 47 5.122 14.210 8.960 1.00 0.00 H new ATOM 0 HD3 ARG A 47 6.308 15.434 9.366 1.00 0.00 H new ATOM 0 HE ARG A 47 4.348 15.528 7.188 1.00 0.00 H new ATOM 0 HH11 ARG A 47 7.405 16.766 8.447 1.00 0.00 H new ATOM 0 HH12 ARG A 47 7.306 18.273 7.530 1.00 0.00 H new ATOM 0 HH21 ARG A 47 4.226 17.467 6.015 1.00 0.00 H new ATOM 0 HH22 ARG A 47 5.514 18.669 6.158 1.00 0.00 H new ATOM 707 N ALA A 48 9.658 11.483 10.366 1.00 0.00 N ATOM 708 CA ALA A 48 10.618 11.142 11.408 1.00 0.00 C ATOM 709 C ALA A 48 11.647 10.137 10.900 1.00 0.00 C ATOM 710 O ALA A 48 12.842 10.429 10.846 1.00 0.00 O ATOM 711 CB ALA A 48 9.898 10.591 12.630 1.00 0.00 C ATOM 0 H ALA A 48 8.709 11.155 10.544 1.00 0.00 H new ATOM 0 HA ALA A 48 11.147 12.052 11.691 1.00 0.00 H new ATOM 0 HB1 ALA A 48 10.628 10.341 13.400 1.00 0.00 H new ATOM 0 HB2 ALA A 48 9.208 11.342 13.015 1.00 0.00 H new ATOM 0 HB3 ALA A 48 9.342 9.695 12.352 1.00 0.00 H new ATOM 717 N THR A 49 11.175 8.951 10.529 1.00 0.00 N ATOM 718 CA THR A 49 12.054 7.902 10.027 1.00 0.00 C ATOM 719 C THR A 49 11.846 7.679 8.533 1.00 0.00 C ATOM 720 O THR A 49 10.766 7.294 8.084 1.00 0.00 O ATOM 721 CB THR A 49 11.824 6.573 10.771 1.00 0.00 C ATOM 722 OG1 THR A 49 12.874 5.650 10.459 1.00 0.00 O ATOM 723 CG2 THR A 49 10.481 5.967 10.394 1.00 0.00 C ATOM 0 H THR A 49 10.189 8.693 10.567 1.00 0.00 H new ATOM 0 HA THR A 49 13.077 8.235 10.202 1.00 0.00 H new ATOM 0 HB THR A 49 11.825 6.776 11.842 1.00 0.00 H new ATOM 0 HG1 THR A 49 12.722 4.808 10.937 1.00 0.00 H new ATOM 0 HG21 THR A 49 10.341 5.029 10.932 1.00 0.00 H new ATOM 0 HG22 THR A 49 9.682 6.660 10.659 1.00 0.00 H new ATOM 0 HG23 THR A 49 10.456 5.777 9.321 1.00 0.00 H new ATOM 731 N PRO A 50 12.902 7.924 7.744 1.00 0.00 N ATOM 732 CA PRO A 50 12.859 7.754 6.289 1.00 0.00 C ATOM 733 C PRO A 50 12.769 6.289 5.878 1.00 0.00 C ATOM 734 O PRO A 50 12.790 5.964 4.691 1.00 0.00 O ATOM 735 CB PRO A 50 14.186 8.360 5.822 1.00 0.00 C ATOM 736 CG PRO A 50 15.093 8.236 6.998 1.00 0.00 C ATOM 737 CD PRO A 50 14.220 8.385 8.213 1.00 0.00 C ATOM 0 HA PRO A 50 11.980 8.226 5.850 1.00 0.00 H new ATOM 0 HB2 PRO A 50 14.583 7.827 4.958 1.00 0.00 H new ATOM 0 HB3 PRO A 50 14.063 9.401 5.525 1.00 0.00 H new ATOM 0 HG2 PRO A 50 15.601 7.272 6.999 1.00 0.00 H new ATOM 0 HG3 PRO A 50 15.866 9.004 6.977 1.00 0.00 H new ATOM 0 HD2 PRO A 50 14.584 7.783 9.046 1.00 0.00 H new ATOM 0 HD3 PRO A 50 14.185 9.418 8.558 1.00 0.00 H new ATOM 745 N ARG A 51 12.669 5.407 6.868 1.00 0.00 N ATOM 746 CA ARG A 51 12.576 3.975 6.609 1.00 0.00 C ATOM 747 C ARG A 51 11.208 3.436 7.017 1.00 0.00 C ATOM 748 O ARG A 51 10.371 4.171 7.542 1.00 0.00 O ATOM 749 CB ARG A 51 13.677 3.227 7.363 1.00 0.00 C ATOM 750 CG ARG A 51 15.073 3.764 7.094 1.00 0.00 C ATOM 751 CD ARG A 51 16.142 2.756 7.486 1.00 0.00 C ATOM 752 NE ARG A 51 17.449 3.385 7.661 1.00 0.00 N ATOM 753 CZ ARG A 51 17.826 3.994 8.779 1.00 0.00 C ATOM 754 NH1 ARG A 51 17.001 4.057 9.815 1.00 0.00 N ATOM 755 NH2 ARG A 51 19.032 4.543 8.863 1.00 0.00 N ATOM 0 H ARG A 51 12.650 5.659 7.856 1.00 0.00 H new ATOM 0 HA ARG A 51 12.705 3.815 5.538 1.00 0.00 H new ATOM 0 HB2 ARG A 51 13.475 3.283 8.433 1.00 0.00 H new ATOM 0 HB3 ARG A 51 13.643 2.173 7.087 1.00 0.00 H new ATOM 0 HG2 ARG A 51 15.172 4.009 6.037 1.00 0.00 H new ATOM 0 HG3 ARG A 51 15.222 4.689 7.651 1.00 0.00 H new ATOM 0 HD2 ARG A 51 15.851 2.261 8.412 1.00 0.00 H new ATOM 0 HD3 ARG A 51 16.211 1.984 6.720 1.00 0.00 H new ATOM 0 HE ARG A 51 18.107 3.355 6.882 1.00 0.00 H new ATOM 0 HH11 ARG A 51 16.074 3.637 9.755 1.00 0.00 H new ATOM 0 HH12 ARG A 51 17.294 4.526 10.672 1.00 0.00 H new ATOM 0 HH21 ARG A 51 19.670 4.497 8.068 1.00 0.00 H new ATOM 0 HH22 ARG A 51 19.321 5.011 9.722 1.00 0.00 H new ATOM 769 N CYS A 52 10.988 2.149 6.771 1.00 0.00 N ATOM 770 CA CYS A 52 9.722 1.511 7.111 1.00 0.00 C ATOM 771 C CYS A 52 9.563 1.390 8.624 1.00 0.00 C ATOM 772 O CYS A 52 10.509 1.616 9.378 1.00 0.00 O ATOM 773 CB CYS A 52 9.635 0.126 6.465 1.00 0.00 C ATOM 774 SG CYS A 52 7.955 -0.576 6.436 1.00 0.00 S ATOM 0 H CYS A 52 11.670 1.527 6.337 1.00 0.00 H new ATOM 0 HA CYS A 52 8.915 2.135 6.727 1.00 0.00 H new ATOM 0 HB2 CYS A 52 10.008 0.189 5.443 1.00 0.00 H new ATOM 0 HB3 CYS A 52 10.293 -0.556 7.003 1.00 0.00 H new ATOM 0 HG CYS A 52 7.172 0.201 5.748 1.00 0.00 H new ATOM 779 N TYR A 53 8.360 1.031 9.059 1.00 0.00 N ATOM 780 CA TYR A 53 8.076 0.882 10.482 1.00 0.00 C ATOM 781 C TYR A 53 8.107 -0.587 10.892 1.00 0.00 C ATOM 782 O TYR A 53 8.222 -0.910 12.075 1.00 0.00 O ATOM 783 CB TYR A 53 6.713 1.489 10.817 1.00 0.00 C ATOM 784 CG TYR A 53 6.198 1.102 12.185 1.00 0.00 C ATOM 785 CD1 TYR A 53 5.594 -0.131 12.399 1.00 0.00 C ATOM 786 CD2 TYR A 53 6.316 1.970 13.264 1.00 0.00 C ATOM 787 CE1 TYR A 53 5.122 -0.487 13.647 1.00 0.00 C ATOM 788 CE2 TYR A 53 5.848 1.621 14.516 1.00 0.00 C ATOM 789 CZ TYR A 53 5.251 0.392 14.703 1.00 0.00 C ATOM 790 OH TYR A 53 4.783 0.039 15.948 1.00 0.00 O ATOM 0 H TYR A 53 7.567 0.838 8.448 1.00 0.00 H new ATOM 0 HA TYR A 53 8.849 1.412 11.039 1.00 0.00 H new ATOM 0 HB2 TYR A 53 6.784 2.575 10.759 1.00 0.00 H new ATOM 0 HB3 TYR A 53 5.990 1.176 10.064 1.00 0.00 H new ATOM 0 HD1 TYR A 53 5.492 -0.822 11.576 1.00 0.00 H new ATOM 0 HD2 TYR A 53 6.782 2.934 13.121 1.00 0.00 H new ATOM 0 HE1 TYR A 53 4.654 -1.449 13.796 1.00 0.00 H new ATOM 0 HE2 TYR A 53 5.949 2.307 15.344 1.00 0.00 H new ATOM 0 HH TYR A 53 4.952 0.769 16.580 1.00 0.00 H new ATOM 800 N ILE A 54 8.003 -1.472 9.906 1.00 0.00 N ATOM 801 CA ILE A 54 8.020 -2.906 10.164 1.00 0.00 C ATOM 802 C ILE A 54 9.360 -3.519 9.769 1.00 0.00 C ATOM 803 O ILE A 54 10.050 -4.115 10.597 1.00 0.00 O ATOM 804 CB ILE A 54 6.894 -3.629 9.402 1.00 0.00 C ATOM 805 CG1 ILE A 54 5.540 -3.336 10.051 1.00 0.00 C ATOM 806 CG2 ILE A 54 7.156 -5.127 9.363 1.00 0.00 C ATOM 807 CD1 ILE A 54 4.371 -3.951 9.314 1.00 0.00 C ATOM 0 H ILE A 54 7.906 -1.221 8.922 1.00 0.00 H new ATOM 0 HA ILE A 54 7.864 -3.036 11.235 1.00 0.00 H new ATOM 0 HB ILE A 54 6.873 -3.258 8.377 1.00 0.00 H new ATOM 0 HG12 ILE A 54 5.549 -3.708 11.076 1.00 0.00 H new ATOM 0 HG13 ILE A 54 5.398 -2.257 10.105 1.00 0.00 H new ATOM 0 HG21 ILE A 54 6.351 -5.623 8.821 1.00 0.00 H new ATOM 0 HG22 ILE A 54 8.104 -5.318 8.860 1.00 0.00 H new ATOM 0 HG23 ILE A 54 7.201 -5.515 10.381 1.00 0.00 H new ATOM 0 HD11 ILE A 54 3.444 -3.702 9.830 1.00 0.00 H new ATOM 0 HD12 ILE A 54 4.336 -3.561 8.297 1.00 0.00 H new ATOM 0 HD13 ILE A 54 4.490 -5.034 9.283 1.00 0.00 H new ATOM 819 N CYS A 55 9.723 -3.368 8.500 1.00 0.00 N ATOM 820 CA CYS A 55 10.980 -3.905 7.995 1.00 0.00 C ATOM 821 C CYS A 55 12.076 -2.844 8.025 1.00 0.00 C ATOM 822 O CYS A 55 13.238 -3.127 7.733 1.00 0.00 O ATOM 823 CB CYS A 55 10.800 -4.426 6.568 1.00 0.00 C ATOM 824 SG CYS A 55 10.511 -3.121 5.330 1.00 0.00 S ATOM 0 H CYS A 55 9.164 -2.878 7.802 1.00 0.00 H new ATOM 0 HA CYS A 55 11.279 -4.730 8.641 1.00 0.00 H new ATOM 0 HB2 CYS A 55 11.688 -4.991 6.284 1.00 0.00 H new ATOM 0 HB3 CYS A 55 9.961 -5.121 6.550 1.00 0.00 H new ATOM 0 HG CYS A 55 9.506 -2.385 5.702 1.00 0.00 H new ATOM 829 N ASP A 56 11.698 -1.621 8.381 1.00 0.00 N ATOM 830 CA ASP A 56 12.648 -0.517 8.451 1.00 0.00 C ATOM 831 C ASP A 56 13.546 -0.493 7.219 1.00 0.00 C ATOM 832 O ASP A 56 14.770 -0.432 7.333 1.00 0.00 O ATOM 833 CB ASP A 56 13.500 -0.629 9.717 1.00 0.00 C ATOM 834 CG ASP A 56 12.671 -0.540 10.983 1.00 0.00 C ATOM 835 OD1 ASP A 56 12.195 -1.593 11.455 1.00 0.00 O ATOM 836 OD2 ASP A 56 12.497 0.584 11.501 1.00 0.00 O ATOM 0 H ASP A 56 10.740 -1.369 8.626 1.00 0.00 H new ATOM 0 HA ASP A 56 12.083 0.414 8.484 1.00 0.00 H new ATOM 0 HB2 ASP A 56 14.040 -1.576 9.706 1.00 0.00 H new ATOM 0 HB3 ASP A 56 14.248 0.164 9.719 1.00 0.00 H new ATOM 841 N GLN A 57 12.930 -0.544 6.042 1.00 0.00 N ATOM 842 CA GLN A 57 13.674 -0.530 4.789 1.00 0.00 C ATOM 843 C GLN A 57 13.752 0.881 4.217 1.00 0.00 C ATOM 844 O GLN A 57 12.947 1.754 4.542 1.00 0.00 O ATOM 845 CB GLN A 57 13.022 -1.469 3.773 1.00 0.00 C ATOM 846 CG GLN A 57 13.456 -2.919 3.917 1.00 0.00 C ATOM 847 CD GLN A 57 12.915 -3.803 2.812 1.00 0.00 C ATOM 848 OE1 GLN A 57 12.227 -4.791 3.071 1.00 0.00 O ATOM 849 NE2 GLN A 57 13.224 -3.453 1.568 1.00 0.00 N ATOM 0 H GLN A 57 11.917 -0.595 5.931 1.00 0.00 H new ATOM 0 HA GLN A 57 14.687 -0.875 4.995 1.00 0.00 H new ATOM 0 HB2 GLN A 57 11.939 -1.411 3.880 1.00 0.00 H new ATOM 0 HB3 GLN A 57 13.262 -1.125 2.767 1.00 0.00 H new ATOM 0 HG2 GLN A 57 14.545 -2.970 3.917 1.00 0.00 H new ATOM 0 HG3 GLN A 57 13.119 -3.301 4.881 1.00 0.00 H new ATOM 0 HE21 GLN A 57 13.797 -2.626 1.398 1.00 0.00 H new ATOM 0 HE22 GLN A 57 12.888 -4.011 0.783 1.00 0.00 H new ATOM 858 N PRO A 58 14.744 1.113 3.345 1.00 0.00 N ATOM 859 CA PRO A 58 14.951 2.418 2.709 1.00 0.00 C ATOM 860 C PRO A 58 13.855 2.752 1.702 1.00 0.00 C ATOM 861 O PRO A 58 13.975 2.451 0.514 1.00 0.00 O ATOM 862 CB PRO A 58 16.298 2.258 2.000 1.00 0.00 C ATOM 863 CG PRO A 58 16.425 0.794 1.754 1.00 0.00 C ATOM 864 CD PRO A 58 15.740 0.119 2.911 1.00 0.00 C ATOM 0 HA PRO A 58 14.930 3.232 3.433 1.00 0.00 H new ATOM 0 HB2 PRO A 58 16.323 2.820 1.066 1.00 0.00 H new ATOM 0 HB3 PRO A 58 17.117 2.628 2.617 1.00 0.00 H new ATOM 0 HG2 PRO A 58 15.960 0.515 0.808 1.00 0.00 H new ATOM 0 HG3 PRO A 58 17.472 0.498 1.694 1.00 0.00 H new ATOM 0 HD2 PRO A 58 15.269 -0.816 2.609 1.00 0.00 H new ATOM 0 HD3 PRO A 58 16.442 -0.121 3.709 1.00 0.00 H new ATOM 872 N THR A 59 12.785 3.378 2.185 1.00 0.00 N ATOM 873 CA THR A 59 11.668 3.752 1.327 1.00 0.00 C ATOM 874 C THR A 59 12.041 4.914 0.414 1.00 0.00 C ATOM 875 O THR A 59 11.697 4.924 -0.767 1.00 0.00 O ATOM 876 CB THR A 59 10.430 4.143 2.156 1.00 0.00 C ATOM 877 OG1 THR A 59 10.722 5.290 2.962 1.00 0.00 O ATOM 878 CG2 THR A 59 9.989 2.991 3.046 1.00 0.00 C ATOM 0 H THR A 59 12.669 3.636 3.165 1.00 0.00 H new ATOM 0 HA THR A 59 11.429 2.879 0.720 1.00 0.00 H new ATOM 0 HB THR A 59 9.619 4.380 1.467 1.00 0.00 H new ATOM 0 HG1 THR A 59 11.510 5.109 3.516 1.00 0.00 H new ATOM 0 HG21 THR A 59 9.113 3.291 3.622 1.00 0.00 H new ATOM 0 HG22 THR A 59 9.739 2.129 2.428 1.00 0.00 H new ATOM 0 HG23 THR A 59 10.798 2.727 3.727 1.00 0.00 H new ATOM 886 N GLY A 60 12.749 5.894 0.969 1.00 0.00 N ATOM 887 CA GLY A 60 13.158 7.047 0.189 1.00 0.00 C ATOM 888 C GLY A 60 11.982 7.900 -0.245 1.00 0.00 C ATOM 889 O GLY A 60 11.988 8.467 -1.337 1.00 0.00 O ATOM 0 H GLY A 60 13.046 5.909 1.945 1.00 0.00 H new ATOM 0 HA2 GLY A 60 13.846 7.654 0.777 1.00 0.00 H new ATOM 0 HA3 GLY A 60 13.704 6.710 -0.692 1.00 0.00 H new ATOM 893 N GLY A 61 10.970 7.989 0.612 1.00 0.00 N ATOM 894 CA GLY A 61 9.795 8.779 0.292 1.00 0.00 C ATOM 895 C GLY A 61 8.997 8.193 -0.855 1.00 0.00 C ATOM 896 O GLY A 61 8.463 8.927 -1.688 1.00 0.00 O ATOM 0 H GLY A 61 10.942 7.529 1.522 1.00 0.00 H new ATOM 0 HA2 GLY A 61 9.158 8.851 1.174 1.00 0.00 H new ATOM 0 HA3 GLY A 61 10.102 9.793 0.036 1.00 0.00 H new ATOM 900 N ILE A 62 8.915 6.867 -0.901 1.00 0.00 N ATOM 901 CA ILE A 62 8.177 6.183 -1.955 1.00 0.00 C ATOM 902 C ILE A 62 6.957 5.462 -1.392 1.00 0.00 C ATOM 903 O ILE A 62 7.029 4.822 -0.343 1.00 0.00 O ATOM 904 CB ILE A 62 9.065 5.166 -2.695 1.00 0.00 C ATOM 905 CG1 ILE A 62 10.271 5.869 -3.322 1.00 0.00 C ATOM 906 CG2 ILE A 62 8.259 4.435 -3.758 1.00 0.00 C ATOM 907 CD1 ILE A 62 11.336 4.916 -3.817 1.00 0.00 C ATOM 0 H ILE A 62 9.351 6.245 -0.220 1.00 0.00 H new ATOM 0 HA ILE A 62 7.851 6.948 -2.660 1.00 0.00 H new ATOM 0 HB ILE A 62 9.430 4.433 -1.975 1.00 0.00 H new ATOM 0 HG12 ILE A 62 9.930 6.484 -4.155 1.00 0.00 H new ATOM 0 HG13 ILE A 62 10.711 6.543 -2.587 1.00 0.00 H new ATOM 0 HG21 ILE A 62 8.900 3.719 -4.273 1.00 0.00 H new ATOM 0 HG22 ILE A 62 7.430 3.906 -3.287 1.00 0.00 H new ATOM 0 HG23 ILE A 62 7.868 5.155 -4.477 1.00 0.00 H new ATOM 0 HD11 ILE A 62 12.160 5.484 -4.249 1.00 0.00 H new ATOM 0 HD12 ILE A 62 11.705 4.318 -2.984 1.00 0.00 H new ATOM 0 HD13 ILE A 62 10.912 4.259 -4.576 1.00 0.00 H new ATOM 919 N PHE A 63 5.836 5.569 -2.098 1.00 0.00 N ATOM 920 CA PHE A 63 4.599 4.926 -1.670 1.00 0.00 C ATOM 921 C PHE A 63 3.670 4.689 -2.857 1.00 0.00 C ATOM 922 O PHE A 63 3.326 5.619 -3.585 1.00 0.00 O ATOM 923 CB PHE A 63 3.892 5.783 -0.618 1.00 0.00 C ATOM 924 CG PHE A 63 4.718 6.024 0.613 1.00 0.00 C ATOM 925 CD1 PHE A 63 4.755 5.087 1.633 1.00 0.00 C ATOM 926 CD2 PHE A 63 5.459 7.187 0.749 1.00 0.00 C ATOM 927 CE1 PHE A 63 5.514 5.307 2.767 1.00 0.00 C ATOM 928 CE2 PHE A 63 6.220 7.412 1.881 1.00 0.00 C ATOM 929 CZ PHE A 63 6.248 6.471 2.890 1.00 0.00 C ATOM 0 H PHE A 63 5.759 6.095 -2.969 1.00 0.00 H new ATOM 0 HA PHE A 63 4.853 3.961 -1.232 1.00 0.00 H new ATOM 0 HB2 PHE A 63 3.627 6.743 -1.061 1.00 0.00 H new ATOM 0 HB3 PHE A 63 2.960 5.296 -0.331 1.00 0.00 H new ATOM 0 HD1 PHE A 63 4.184 4.175 1.541 1.00 0.00 H new ATOM 0 HD2 PHE A 63 5.442 7.926 -0.038 1.00 0.00 H new ATOM 0 HE1 PHE A 63 5.533 4.570 3.556 1.00 0.00 H new ATOM 0 HE2 PHE A 63 6.792 8.323 1.976 1.00 0.00 H new ATOM 0 HZ PHE A 63 6.843 6.644 3.775 1.00 0.00 H new ATOM 939 N ASN A 64 3.269 3.436 -3.046 1.00 0.00 N ATOM 940 CA ASN A 64 2.381 3.076 -4.145 1.00 0.00 C ATOM 941 C ASN A 64 0.966 2.813 -3.638 1.00 0.00 C ATOM 942 O ASN A 64 0.759 2.304 -2.536 1.00 0.00 O ATOM 943 CB ASN A 64 2.912 1.839 -4.873 1.00 0.00 C ATOM 944 CG ASN A 64 4.415 1.885 -5.070 1.00 0.00 C ATOM 945 OD1 ASN A 64 5.153 1.093 -4.485 1.00 0.00 O ATOM 946 ND2 ASN A 64 4.874 2.816 -5.898 1.00 0.00 N ATOM 0 H ASN A 64 3.545 2.654 -2.453 1.00 0.00 H new ATOM 0 HA ASN A 64 2.348 3.914 -4.842 1.00 0.00 H new ATOM 0 HB2 ASN A 64 2.650 0.946 -4.305 1.00 0.00 H new ATOM 0 HB3 ASN A 64 2.423 1.754 -5.844 1.00 0.00 H new ATOM 0 HD21 ASN A 64 5.876 2.896 -6.071 1.00 0.00 H new ATOM 0 HD22 ASN A 64 4.224 3.451 -6.361 1.00 0.00 H new ATOM 953 N PRO A 65 -0.033 3.167 -4.461 1.00 0.00 N ATOM 954 CA PRO A 65 -1.445 2.978 -4.117 1.00 0.00 C ATOM 955 C PRO A 65 -1.847 1.507 -4.104 1.00 0.00 C ATOM 956 O PRO A 65 -1.614 0.781 -5.070 1.00 0.00 O ATOM 957 CB PRO A 65 -2.184 3.723 -5.232 1.00 0.00 C ATOM 958 CG PRO A 65 -1.239 3.714 -6.384 1.00 0.00 C ATOM 959 CD PRO A 65 0.140 3.778 -5.789 1.00 0.00 C ATOM 0 HA PRO A 65 -1.673 3.344 -3.116 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -3.122 3.228 -5.485 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -2.432 4.741 -4.931 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -1.364 2.813 -6.984 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -1.419 4.563 -7.043 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.864 3.230 -6.392 1.00 0.00 H new ATOM 0 HD3 PRO A 65 0.499 4.805 -5.715 1.00 0.00 H new ATOM 967 N ALA A 66 -2.451 1.073 -3.002 1.00 0.00 N ATOM 968 CA ALA A 66 -2.887 -0.311 -2.865 1.00 0.00 C ATOM 969 C ALA A 66 -4.408 -0.414 -2.906 1.00 0.00 C ATOM 970 O ALA A 66 -5.013 -1.139 -2.115 1.00 0.00 O ATOM 971 CB ALA A 66 -2.350 -0.907 -1.572 1.00 0.00 C ATOM 0 H ALA A 66 -2.649 1.660 -2.192 1.00 0.00 H new ATOM 0 HA ALA A 66 -2.488 -0.877 -3.707 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -2.683 -1.941 -1.482 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -1.260 -0.876 -1.582 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -2.721 -0.331 -0.724 1.00 0.00 H new ATOM 977 N LYS A 67 -5.021 0.315 -3.832 1.00 0.00 N ATOM 978 CA LYS A 67 -6.472 0.306 -3.977 1.00 0.00 C ATOM 979 C LYS A 67 -6.980 -1.103 -4.267 1.00 0.00 C ATOM 980 O LYS A 67 -8.096 -1.459 -3.889 1.00 0.00 O ATOM 981 CB LYS A 67 -6.898 1.255 -5.099 1.00 0.00 C ATOM 982 CG LYS A 67 -6.300 0.906 -6.451 1.00 0.00 C ATOM 983 CD LYS A 67 -7.226 1.301 -7.589 1.00 0.00 C ATOM 984 CE LYS A 67 -6.952 2.719 -8.065 1.00 0.00 C ATOM 985 NZ LYS A 67 -7.439 2.942 -9.454 1.00 0.00 N ATOM 0 H LYS A 67 -4.535 0.920 -4.494 1.00 0.00 H new ATOM 0 HA LYS A 67 -6.909 0.645 -3.038 1.00 0.00 H new ATOM 0 HB2 LYS A 67 -7.985 1.245 -5.179 1.00 0.00 H new ATOM 0 HB3 LYS A 67 -6.607 2.271 -4.834 1.00 0.00 H new ATOM 0 HG2 LYS A 67 -5.342 1.413 -6.568 1.00 0.00 H new ATOM 0 HG3 LYS A 67 -6.102 -0.165 -6.497 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -7.100 0.607 -8.420 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -8.262 1.220 -7.261 1.00 0.00 H new ATOM 0 HE2 LYS A 67 -7.436 3.428 -7.393 1.00 0.00 H new ATOM 0 HE3 LYS A 67 -5.881 2.917 -8.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 -7.233 3.920 -9.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 -6.959 2.283 -10.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 -8.465 2.778 -9.492 1.00 0.00 H new ATOM 999 N GLU A 68 -6.154 -1.899 -4.939 1.00 0.00 N ATOM 1000 CA GLU A 68 -6.522 -3.268 -5.278 1.00 0.00 C ATOM 1001 C GLU A 68 -6.601 -4.137 -4.026 1.00 0.00 C ATOM 1002 O GLU A 68 -7.571 -4.869 -3.824 1.00 0.00 O ATOM 1003 CB GLU A 68 -5.511 -3.863 -6.261 1.00 0.00 C ATOM 1004 CG GLU A 68 -5.754 -3.455 -7.704 1.00 0.00 C ATOM 1005 CD GLU A 68 -7.186 -3.688 -8.144 1.00 0.00 C ATOM 1006 OE1 GLU A 68 -7.730 -4.771 -7.844 1.00 0.00 O ATOM 1007 OE2 GLU A 68 -7.763 -2.786 -8.788 1.00 0.00 O ATOM 0 H GLU A 68 -5.227 -1.619 -5.259 1.00 0.00 H new ATOM 0 HA GLU A 68 -7.506 -3.246 -5.747 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -4.507 -3.554 -5.969 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -5.543 -4.950 -6.189 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -5.508 -2.400 -7.826 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -5.083 -4.016 -8.354 1.00 0.00 H new ATOM 1014 N LEU A 69 -5.575 -4.050 -3.187 1.00 0.00 N ATOM 1015 CA LEU A 69 -5.526 -4.827 -1.954 1.00 0.00 C ATOM 1016 C LEU A 69 -6.804 -4.641 -1.142 1.00 0.00 C ATOM 1017 O LEU A 69 -7.381 -5.607 -0.643 1.00 0.00 O ATOM 1018 CB LEU A 69 -4.313 -4.418 -1.117 1.00 0.00 C ATOM 1019 CG LEU A 69 -4.330 -4.854 0.349 1.00 0.00 C ATOM 1020 CD1 LEU A 69 -3.891 -6.304 0.479 1.00 0.00 C ATOM 1021 CD2 LEU A 69 -3.440 -3.948 1.186 1.00 0.00 C ATOM 0 H LEU A 69 -4.765 -3.449 -3.338 1.00 0.00 H new ATOM 0 HA LEU A 69 -5.437 -5.880 -2.221 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -3.418 -4.827 -1.586 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -4.223 -3.332 -1.151 1.00 0.00 H new ATOM 0 HG LEU A 69 -5.351 -4.770 0.721 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -3.909 -6.597 1.529 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -4.570 -6.942 -0.088 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -2.879 -6.414 0.089 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.465 -4.274 2.226 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -2.417 -3.999 0.814 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -3.800 -2.921 1.119 1.00 0.00 H new ATOM 1033 N MET A 70 -7.243 -3.393 -1.016 1.00 0.00 N ATOM 1034 CA MET A 70 -8.455 -3.081 -0.269 1.00 0.00 C ATOM 1035 C MET A 70 -9.675 -3.729 -0.915 1.00 0.00 C ATOM 1036 O MET A 70 -10.434 -4.441 -0.257 1.00 0.00 O ATOM 1037 CB MET A 70 -8.653 -1.566 -0.184 1.00 0.00 C ATOM 1038 CG MET A 70 -7.640 -0.870 0.710 1.00 0.00 C ATOM 1039 SD MET A 70 -7.695 -1.461 2.413 1.00 0.00 S ATOM 1040 CE MET A 70 -6.218 -2.472 2.468 1.00 0.00 C ATOM 0 H MET A 70 -6.777 -2.581 -1.422 1.00 0.00 H new ATOM 0 HA MET A 70 -8.343 -3.483 0.738 1.00 0.00 H new ATOM 0 HB2 MET A 70 -8.592 -1.143 -1.187 1.00 0.00 H new ATOM 0 HB3 MET A 70 -9.656 -1.359 0.188 1.00 0.00 H new ATOM 0 HG2 MET A 70 -6.639 -1.025 0.308 1.00 0.00 H new ATOM 0 HG3 MET A 70 -7.826 0.204 0.696 1.00 0.00 H new ATOM 0 HE1 MET A 70 -5.793 -2.441 3.471 1.00 0.00 H new ATOM 0 HE2 MET A 70 -6.472 -3.501 2.213 1.00 0.00 H new ATOM 0 HE3 MET A 70 -5.489 -2.090 1.753 1.00 0.00 H new