USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 491 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 52 GLN : amide:sc= -0.731 X(o=-3.8,f=-3.7) USER MOD Set 1.2: A 56 ASN : amide:sc= -3.03! C(o=-3.8!,f=-6.4!) USER MOD Single : A 10 HIS :FLIP no HD1:sc= -1.15 F(o=-2.3!,f=-1.1) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -157:sc= -0.0518 (180deg=-0.462) USER MOD Single : A 22 LYS NZ :NH3+ -154:sc= -0.599 (180deg=-1.34) USER MOD Single : A 24 SER OG : rot 180:sc= -0.0677 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -80:sc= 0.498 USER MOD Single : A 31 GLN : amide:sc= -0.516 K(o=-0.52,f=-3.7!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.308 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.194 K(o=-0.19,f=-1.2!) USER MOD Single : A 46 HIS : no HD1:sc= -0.292 X(o=-0.29,f=-0.23) USER MOD Single : A 49 LYS NZ :NH3+ -123:sc= -0.074 (180deg=-0.635) USER MOD Single : A 60 THR OG1 : rot 160:sc= -0.602 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 110 N ASP A 8 10.824 3.371 -0.789 1.00 0.00 N ATOM 111 CA ASP A 8 9.601 2.729 -1.348 1.00 0.00 C ATOM 112 C ASP A 8 8.848 3.675 -2.277 1.00 0.00 C ATOM 113 O ASP A 8 9.254 4.788 -2.543 1.00 0.00 O ATOM 114 CB ASP A 8 8.671 2.348 -0.196 1.00 0.00 C ATOM 115 CG ASP A 8 9.433 1.477 0.804 1.00 0.00 C ATOM 116 OD1 ASP A 8 9.833 0.389 0.429 1.00 0.00 O ATOM 117 OD2 ASP A 8 9.587 1.908 1.937 1.00 0.00 O ATOM 0 HA ASP A 8 9.909 1.851 -1.916 1.00 0.00 H new ATOM 0 HB2 ASP A 8 8.298 3.246 0.297 1.00 0.00 H new ATOM 0 HB3 ASP A 8 7.803 1.810 -0.577 1.00 0.00 H new ATOM 122 N TRP A 9 7.718 3.219 -2.737 1.00 0.00 N ATOM 123 CA TRP A 9 6.857 4.028 -3.633 1.00 0.00 C ATOM 124 C TRP A 9 6.303 5.203 -2.826 1.00 0.00 C ATOM 125 O TRP A 9 5.478 5.014 -1.956 1.00 0.00 O ATOM 126 CB TRP A 9 5.680 3.150 -4.081 1.00 0.00 C ATOM 127 CG TRP A 9 6.133 2.057 -5.009 1.00 0.00 C ATOM 128 CD1 TRP A 9 7.180 1.215 -4.802 1.00 0.00 C ATOM 129 CD2 TRP A 9 5.498 1.613 -6.244 1.00 0.00 C ATOM 130 NE1 TRP A 9 7.270 0.337 -5.871 1.00 0.00 N ATOM 131 CE2 TRP A 9 6.248 0.528 -6.775 1.00 0.00 C ATOM 132 CE3 TRP A 9 4.366 2.060 -6.960 1.00 0.00 C ATOM 133 CZ2 TRP A 9 5.880 -0.097 -7.977 1.00 0.00 C ATOM 134 CZ3 TRP A 9 3.990 1.431 -8.166 1.00 0.00 C ATOM 135 CH2 TRP A 9 4.745 0.355 -8.672 1.00 0.00 C ATOM 0 H TRP A 9 7.348 2.293 -2.521 1.00 0.00 H new ATOM 0 HA TRP A 9 7.420 4.386 -4.495 1.00 0.00 H new ATOM 0 HB2 TRP A 9 5.198 2.711 -3.207 1.00 0.00 H new ATOM 0 HB3 TRP A 9 4.933 3.767 -4.580 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.835 1.228 -3.944 1.00 0.00 H new ATOM 0 HE1 TRP A 9 8.003 -0.365 -5.975 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.785 2.888 -6.582 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 6.464 -0.918 -8.365 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.119 1.776 -8.704 1.00 0.00 H new ATOM 0 HH2 TRP A 9 4.452 -0.123 -9.595 1.00 0.00 H new ATOM 146 N HIS A 10 6.738 6.409 -3.108 1.00 0.00 N ATOM 147 CA HIS A 10 6.230 7.604 -2.353 1.00 0.00 C ATOM 148 C HIS A 10 4.734 7.435 -2.059 1.00 0.00 C ATOM 149 O HIS A 10 4.014 6.860 -2.849 1.00 0.00 O ATOM 150 CB HIS A 10 6.434 8.864 -3.193 1.00 0.00 C ATOM 151 CG HIS A 10 7.823 8.876 -3.766 1.00 0.00 C ATOM 152 ND1 HIS A 10 8.959 8.176 -3.438 1.00 0.00 N flip ATOM 153 CD2 HIS A 10 8.179 9.701 -4.820 1.00 0.00 C flip ATOM 154 CE1 HIS A 10 10.003 8.560 -4.276 1.00 0.00 C flip ATOM 155 NE2 HIS A 10 9.478 9.480 -5.089 1.00 0.00 N flip ATOM 0 H HIS A 10 7.426 6.619 -3.831 1.00 0.00 H new ATOM 0 HA HIS A 10 6.779 7.692 -1.415 1.00 0.00 H new ATOM 0 HB2 HIS A 10 5.699 8.899 -3.997 1.00 0.00 H new ATOM 0 HB3 HIS A 10 6.277 9.751 -2.579 1.00 0.00 H new ATOM 0 HD2 HIS A 10 7.531 10.396 -5.333 1.00 0.00 H new ATOM 0 HE1 HIS A 10 11.019 8.193 -4.270 1.00 0.00 H new ATOM 0 HE2 HIS A 10 9.999 9.957 -5.825 1.00 0.00 H new ATOM 163 N ARG A 11 4.260 7.900 -0.924 1.00 0.00 N ATOM 164 CA ARG A 11 2.804 7.726 -0.607 1.00 0.00 C ATOM 165 C ARG A 11 1.951 8.051 -1.853 1.00 0.00 C ATOM 166 O ARG A 11 0.894 7.482 -2.053 1.00 0.00 O ATOM 167 CB ARG A 11 2.383 8.628 0.585 1.00 0.00 C ATOM 168 CG ARG A 11 3.320 9.838 0.728 1.00 0.00 C ATOM 169 CD ARG A 11 3.302 10.685 -0.548 1.00 0.00 C ATOM 170 NE ARG A 11 3.680 12.089 -0.216 1.00 0.00 N ATOM 171 CZ ARG A 11 4.010 12.916 -1.170 1.00 0.00 C ATOM 172 NH1 ARG A 11 4.004 12.512 -2.411 1.00 0.00 N ATOM 173 NH2 ARG A 11 4.339 14.146 -0.887 1.00 0.00 N ATOM 0 H ARG A 11 4.809 8.385 -0.214 1.00 0.00 H new ATOM 0 HA ARG A 11 2.636 6.688 -0.320 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.360 8.973 0.439 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.394 8.046 1.506 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.012 10.445 1.579 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.335 9.497 0.931 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.996 10.273 -1.281 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.310 10.661 -1.000 1.00 0.00 H new ATOM 0 HE ARG A 11 3.681 12.402 0.755 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.742 11.552 -2.633 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.262 13.157 -3.158 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.339 14.464 0.082 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.596 14.790 -1.635 1.00 0.00 H new ATOM 187 N ALA A 12 2.414 8.937 -2.697 1.00 0.00 N ATOM 188 CA ALA A 12 1.644 9.284 -3.931 1.00 0.00 C ATOM 189 C ALA A 12 2.002 8.316 -5.061 1.00 0.00 C ATOM 190 O ALA A 12 1.211 8.080 -5.953 1.00 0.00 O ATOM 191 CB ALA A 12 1.982 10.713 -4.357 1.00 0.00 C ATOM 0 H ALA A 12 3.296 9.437 -2.585 1.00 0.00 H new ATOM 0 HA ALA A 12 0.577 9.207 -3.720 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.421 10.967 -5.257 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.716 11.404 -3.557 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.050 10.789 -4.562 1.00 0.00 H new ATOM 197 N ASP A 13 3.176 7.741 -5.034 1.00 0.00 N ATOM 198 CA ASP A 13 3.537 6.782 -6.113 1.00 0.00 C ATOM 199 C ASP A 13 2.664 5.548 -5.937 1.00 0.00 C ATOM 200 O ASP A 13 2.418 4.801 -6.864 1.00 0.00 O ATOM 201 CB ASP A 13 5.012 6.397 -6.013 1.00 0.00 C ATOM 202 CG ASP A 13 5.881 7.597 -6.398 1.00 0.00 C ATOM 203 OD1 ASP A 13 5.324 8.585 -6.850 1.00 0.00 O ATOM 204 OD2 ASP A 13 7.087 7.508 -6.236 1.00 0.00 O ATOM 0 H ASP A 13 3.890 7.892 -4.321 1.00 0.00 H new ATOM 0 HA ASP A 13 3.376 7.234 -7.092 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.247 6.075 -4.998 1.00 0.00 H new ATOM 0 HB3 ASP A 13 5.224 5.555 -6.672 1.00 0.00 H new ATOM 209 N VAL A 14 2.171 5.350 -4.748 1.00 0.00 N ATOM 210 CA VAL A 14 1.286 4.187 -4.490 1.00 0.00 C ATOM 211 C VAL A 14 -0.132 4.535 -4.967 1.00 0.00 C ATOM 212 O VAL A 14 -0.698 3.840 -5.787 1.00 0.00 O ATOM 213 CB VAL A 14 1.286 3.872 -2.986 1.00 0.00 C ATOM 214 CG1 VAL A 14 0.163 2.882 -2.654 1.00 0.00 C ATOM 215 CG2 VAL A 14 2.632 3.263 -2.593 1.00 0.00 C ATOM 0 H VAL A 14 2.345 5.948 -3.941 1.00 0.00 H new ATOM 0 HA VAL A 14 1.642 3.309 -5.029 1.00 0.00 H new ATOM 0 HB VAL A 14 1.123 4.795 -2.430 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.172 2.666 -1.586 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.798 3.317 -2.928 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.315 1.958 -3.212 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.633 3.039 -1.526 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.794 2.344 -3.156 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.430 3.971 -2.816 1.00 0.00 H new ATOM 225 N ILE A 15 -0.716 5.606 -4.474 1.00 0.00 N ATOM 226 CA ILE A 15 -2.097 5.959 -4.925 1.00 0.00 C ATOM 227 C ILE A 15 -2.052 6.352 -6.408 1.00 0.00 C ATOM 228 O ILE A 15 -2.816 5.863 -7.213 1.00 0.00 O ATOM 229 CB ILE A 15 -2.701 7.161 -4.138 1.00 0.00 C ATOM 230 CG1 ILE A 15 -2.320 7.192 -2.620 1.00 0.00 C ATOM 231 CG2 ILE A 15 -4.232 7.098 -4.272 1.00 0.00 C ATOM 232 CD1 ILE A 15 -1.944 5.812 -2.051 1.00 0.00 C ATOM 0 H ILE A 15 -0.301 6.239 -3.790 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.722 5.084 -4.748 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.283 8.070 -4.571 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.482 7.875 -2.478 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.159 7.594 -2.052 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.679 7.930 -3.729 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.508 7.161 -5.325 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.595 6.157 -3.858 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.692 5.910 -0.995 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.788 5.131 -2.161 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.086 5.416 -2.594 1.00 0.00 H new ATOM 244 N ALA A 16 -1.181 7.254 -6.767 1.00 0.00 N ATOM 245 CA ALA A 16 -1.114 7.689 -8.191 1.00 0.00 C ATOM 246 C ALA A 16 -0.963 6.462 -9.089 1.00 0.00 C ATOM 247 O ALA A 16 -1.614 6.340 -10.111 1.00 0.00 O ATOM 248 CB ALA A 16 0.085 8.617 -8.385 1.00 0.00 C ATOM 0 H ALA A 16 -0.516 7.707 -6.140 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.028 8.221 -8.454 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.134 8.935 -9.426 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.024 9.491 -7.743 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.001 8.087 -8.124 1.00 0.00 H new ATOM 254 N GLY A 17 -0.112 5.553 -8.715 1.00 0.00 N ATOM 255 CA GLY A 17 0.095 4.334 -9.543 1.00 0.00 C ATOM 256 C GLY A 17 -1.169 3.470 -9.546 1.00 0.00 C ATOM 257 O GLY A 17 -1.661 3.079 -10.585 1.00 0.00 O ATOM 0 H GLY A 17 0.453 5.601 -7.867 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.351 4.619 -10.564 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.935 3.760 -9.152 1.00 0.00 H new ATOM 261 N LEU A 18 -1.694 3.161 -8.392 1.00 0.00 N ATOM 262 CA LEU A 18 -2.920 2.313 -8.335 1.00 0.00 C ATOM 263 C LEU A 18 -4.083 3.054 -8.992 1.00 0.00 C ATOM 264 O LEU A 18 -4.684 2.577 -9.935 1.00 0.00 O ATOM 265 CB LEU A 18 -3.270 2.023 -6.868 1.00 0.00 C ATOM 266 CG LEU A 18 -2.261 1.033 -6.257 1.00 0.00 C ATOM 267 CD1 LEU A 18 -2.269 1.161 -4.730 1.00 0.00 C ATOM 268 CD2 LEU A 18 -2.650 -0.408 -6.614 1.00 0.00 C ATOM 0 H LEU A 18 -1.328 3.458 -7.487 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.739 1.376 -8.862 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.268 2.952 -6.297 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.277 1.611 -6.803 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.272 1.263 -6.654 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.554 0.459 -4.302 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.993 2.177 -4.449 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.267 0.938 -4.351 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.929 -1.099 -6.176 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.644 -0.624 -6.222 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.654 -0.526 -7.698 1.00 0.00 H new ATOM 280 N LYS A 19 -4.412 4.213 -8.499 1.00 0.00 N ATOM 281 CA LYS A 19 -5.542 4.980 -9.091 1.00 0.00 C ATOM 282 C LYS A 19 -5.286 5.214 -10.579 1.00 0.00 C ATOM 283 O LYS A 19 -6.145 5.683 -11.298 1.00 0.00 O ATOM 284 CB LYS A 19 -5.676 6.325 -8.377 1.00 0.00 C ATOM 285 CG LYS A 19 -7.027 6.966 -8.731 1.00 0.00 C ATOM 286 CD LYS A 19 -7.291 8.189 -7.833 1.00 0.00 C ATOM 287 CE LYS A 19 -7.934 7.748 -6.512 1.00 0.00 C ATOM 288 NZ LYS A 19 -8.141 8.937 -5.641 1.00 0.00 N ATOM 0 H LYS A 19 -3.947 4.664 -7.711 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.464 4.411 -8.971 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.600 6.185 -7.299 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.861 6.986 -8.670 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.030 7.268 -9.778 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.827 6.236 -8.607 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.355 8.712 -7.634 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.946 8.892 -8.347 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.887 7.255 -6.705 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.296 7.022 -6.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.577 8.639 -4.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.225 9.389 -5.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.766 9.615 -6.122 1.00 0.00 H new ATOM 302 N LYS A 20 -4.114 4.894 -11.052 1.00 0.00 N ATOM 303 CA LYS A 20 -3.830 5.105 -12.498 1.00 0.00 C ATOM 304 C LYS A 20 -4.877 4.358 -13.306 1.00 0.00 C ATOM 305 O LYS A 20 -5.247 4.760 -14.392 1.00 0.00 O ATOM 306 CB LYS A 20 -2.428 4.591 -12.847 1.00 0.00 C ATOM 307 CG LYS A 20 -2.020 5.082 -14.250 1.00 0.00 C ATOM 308 CD LYS A 20 -1.440 6.501 -14.174 1.00 0.00 C ATOM 309 CE LYS A 20 -0.859 6.886 -15.535 1.00 0.00 C ATOM 310 NZ LYS A 20 0.368 6.082 -15.794 1.00 0.00 N ATOM 0 H LYS A 20 -3.348 4.500 -10.506 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.868 6.169 -12.731 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.709 4.941 -12.107 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.413 3.502 -12.815 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.283 4.404 -14.679 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.886 5.071 -14.912 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.217 7.208 -13.885 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.665 6.548 -13.409 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.595 6.710 -16.320 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.621 7.950 -15.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.969 6.578 -16.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.893 5.954 -14.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.100 5.152 -16.175 1.00 0.00 H new ATOM 324 N ARG A 21 -5.388 3.292 -12.766 1.00 0.00 N ATOM 325 CA ARG A 21 -6.449 2.530 -13.466 1.00 0.00 C ATOM 326 C ARG A 21 -7.765 2.994 -12.865 1.00 0.00 C ATOM 327 O ARG A 21 -8.332 3.986 -13.278 1.00 0.00 O ATOM 328 CB ARG A 21 -6.262 1.033 -13.212 1.00 0.00 C ATOM 329 CG ARG A 21 -5.081 0.522 -14.039 1.00 0.00 C ATOM 330 CD ARG A 21 -4.764 -0.926 -13.654 1.00 0.00 C ATOM 331 NE ARG A 21 -5.886 -1.816 -14.065 1.00 0.00 N ATOM 332 CZ ARG A 21 -5.697 -3.106 -14.133 1.00 0.00 C ATOM 333 NH1 ARG A 21 -4.527 -3.609 -13.853 1.00 0.00 N ATOM 334 NH2 ARG A 21 -6.679 -3.893 -14.480 1.00 0.00 N ATOM 0 H ARG A 21 -5.112 2.913 -11.860 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.420 2.696 -14.543 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -6.083 0.852 -12.152 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -7.169 0.491 -13.479 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.317 0.582 -15.102 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.208 1.152 -13.870 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.840 -1.246 -14.135 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.605 -0.999 -12.578 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.798 -1.419 -14.292 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.760 -2.995 -13.581 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.379 -4.617 -13.906 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.595 -3.500 -14.698 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.531 -4.901 -14.533 1.00 0.00 H new ATOM 348 N LYS A 22 -8.239 2.309 -11.868 1.00 0.00 N ATOM 349 CA LYS A 22 -9.495 2.741 -11.199 1.00 0.00 C ATOM 350 C LYS A 22 -9.497 2.211 -9.762 1.00 0.00 C ATOM 351 O LYS A 22 -10.330 1.405 -9.396 1.00 0.00 O ATOM 352 CB LYS A 22 -10.718 2.209 -11.956 1.00 0.00 C ATOM 353 CG LYS A 22 -10.864 2.943 -13.298 1.00 0.00 C ATOM 354 CD LYS A 22 -12.280 2.748 -13.846 1.00 0.00 C ATOM 355 CE LYS A 22 -12.582 1.254 -13.984 1.00 0.00 C ATOM 356 NZ LYS A 22 -11.415 0.566 -14.606 1.00 0.00 N ATOM 0 H LYS A 22 -7.811 1.466 -11.485 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.546 3.830 -11.193 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.613 1.138 -12.127 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -11.617 2.349 -11.356 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.659 4.005 -13.166 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -10.133 2.563 -14.012 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -13.005 3.215 -13.179 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -12.376 3.239 -14.815 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -12.793 0.823 -13.005 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -13.472 1.107 -14.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.739 -0.293 -15.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.960 1.204 -15.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.731 0.307 -13.867 1.00 0.00 H new ATOM 370 N LEU A 23 -8.563 2.647 -8.952 1.00 0.00 N ATOM 371 CA LEU A 23 -8.491 2.158 -7.537 1.00 0.00 C ATOM 372 C LEU A 23 -8.436 3.338 -6.566 1.00 0.00 C ATOM 373 O LEU A 23 -7.911 4.392 -6.870 1.00 0.00 O ATOM 374 CB LEU A 23 -7.211 1.343 -7.346 1.00 0.00 C ATOM 375 CG LEU A 23 -7.244 0.045 -8.164 1.00 0.00 C ATOM 376 CD1 LEU A 23 -5.942 -0.720 -7.908 1.00 0.00 C ATOM 377 CD2 LEU A 23 -8.445 -0.827 -7.746 1.00 0.00 C ATOM 0 H LEU A 23 -7.844 3.323 -9.210 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.375 1.552 -7.340 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.350 1.941 -7.645 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.084 1.106 -6.290 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.345 0.284 -9.223 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.946 -1.647 -8.481 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.094 -0.108 -8.214 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.858 -0.951 -6.846 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -8.452 -1.743 -8.336 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.362 -1.078 -6.688 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -9.371 -0.278 -7.917 1.00 0.00 H new ATOM 389 N SER A 24 -8.955 3.144 -5.385 1.00 0.00 N ATOM 390 CA SER A 24 -8.933 4.212 -4.349 1.00 0.00 C ATOM 391 C SER A 24 -8.891 3.539 -2.974 1.00 0.00 C ATOM 392 O SER A 24 -9.643 2.626 -2.710 1.00 0.00 O ATOM 393 CB SER A 24 -10.196 5.068 -4.472 1.00 0.00 C ATOM 394 OG SER A 24 -11.307 4.225 -4.753 1.00 0.00 O ATOM 0 H SER A 24 -9.401 2.275 -5.090 1.00 0.00 H new ATOM 0 HA SER A 24 -8.061 4.853 -4.479 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.367 5.620 -3.548 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.074 5.806 -5.265 1.00 0.00 H new ATOM 0 HG SER A 24 -12.119 4.769 -4.831 1.00 0.00 H new ATOM 400 N LEU A 25 -8.018 3.962 -2.097 1.00 0.00 N ATOM 401 CA LEU A 25 -7.956 3.309 -0.752 1.00 0.00 C ATOM 402 C LEU A 25 -9.366 3.218 -0.165 1.00 0.00 C ATOM 403 O LEU A 25 -9.640 2.398 0.689 1.00 0.00 O ATOM 404 CB LEU A 25 -7.080 4.117 0.207 1.00 0.00 C ATOM 405 CG LEU A 25 -5.625 4.144 -0.284 1.00 0.00 C ATOM 406 CD1 LEU A 25 -5.490 5.044 -1.533 1.00 0.00 C ATOM 407 CD2 LEU A 25 -4.737 4.676 0.851 1.00 0.00 C ATOM 0 H LEU A 25 -7.353 4.721 -2.249 1.00 0.00 H new ATOM 0 HA LEU A 25 -7.527 2.314 -0.875 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.462 5.135 0.287 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.125 3.680 1.205 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.313 3.137 -0.561 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.452 5.051 -1.866 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.125 4.657 -2.330 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.798 6.060 -1.285 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.699 4.702 0.519 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.057 5.682 1.122 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.824 4.022 1.718 1.00 0.00 H new ATOM 419 N SER A 26 -10.259 4.061 -0.607 1.00 0.00 N ATOM 420 CA SER A 26 -11.645 4.019 -0.067 1.00 0.00 C ATOM 421 C SER A 26 -12.388 2.831 -0.675 1.00 0.00 C ATOM 422 O SER A 26 -13.244 2.237 -0.050 1.00 0.00 O ATOM 423 CB SER A 26 -12.374 5.317 -0.419 1.00 0.00 C ATOM 424 OG SER A 26 -13.775 5.114 -0.285 1.00 0.00 O ATOM 0 H SER A 26 -10.089 4.774 -1.316 1.00 0.00 H new ATOM 0 HA SER A 26 -11.610 3.911 1.017 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.046 6.123 0.238 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.133 5.619 -1.438 1.00 0.00 H new ATOM 0 HG SER A 26 -14.248 5.943 -0.508 1.00 0.00 H new ATOM 430 N ALA A 27 -12.068 2.479 -1.890 1.00 0.00 N ATOM 431 CA ALA A 27 -12.753 1.329 -2.537 1.00 0.00 C ATOM 432 C ALA A 27 -12.256 0.023 -1.911 1.00 0.00 C ATOM 433 O ALA A 27 -13.034 -0.833 -1.536 1.00 0.00 O ATOM 434 CB ALA A 27 -12.445 1.325 -4.035 1.00 0.00 C ATOM 0 H ALA A 27 -11.360 2.940 -2.462 1.00 0.00 H new ATOM 0 HA ALA A 27 -13.829 1.418 -2.389 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -12.948 0.481 -4.508 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -12.798 2.254 -4.482 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.369 1.236 -4.185 1.00 0.00 H new ATOM 440 N LEU A 28 -10.966 -0.135 -1.785 1.00 0.00 N ATOM 441 CA LEU A 28 -10.429 -1.390 -1.185 1.00 0.00 C ATOM 442 C LEU A 28 -10.980 -1.539 0.239 1.00 0.00 C ATOM 443 O LEU A 28 -11.128 -2.633 0.744 1.00 0.00 O ATOM 444 CB LEU A 28 -8.879 -1.357 -1.144 1.00 0.00 C ATOM 445 CG LEU A 28 -8.312 -0.420 -2.218 1.00 0.00 C ATOM 446 CD1 LEU A 28 -6.791 -0.381 -2.097 1.00 0.00 C ATOM 447 CD2 LEU A 28 -8.684 -0.928 -3.612 1.00 0.00 C ATOM 0 H LEU A 28 -10.264 0.547 -2.070 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.739 -2.238 -1.796 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.546 -1.028 -0.159 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.488 -2.363 -1.293 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.729 0.577 -2.075 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.382 0.284 -2.858 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.514 -0.014 -1.109 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.389 -1.384 -2.238 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.276 -0.254 -4.366 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.273 -1.927 -3.757 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.769 -0.965 -3.708 1.00 0.00 H new ATOM 459 N SER A 29 -11.285 -0.445 0.884 1.00 0.00 N ATOM 460 CA SER A 29 -11.816 -0.521 2.273 1.00 0.00 C ATOM 461 C SER A 29 -13.224 -1.129 2.270 1.00 0.00 C ATOM 462 O SER A 29 -13.494 -2.082 2.972 1.00 0.00 O ATOM 463 CB SER A 29 -11.878 0.885 2.870 1.00 0.00 C ATOM 464 OG SER A 29 -13.140 1.467 2.574 1.00 0.00 O ATOM 0 H SER A 29 -11.189 0.498 0.508 1.00 0.00 H new ATOM 0 HA SER A 29 -11.156 -1.151 2.870 1.00 0.00 H new ATOM 0 HB2 SER A 29 -11.729 0.841 3.949 1.00 0.00 H new ATOM 0 HB3 SER A 29 -11.076 1.501 2.463 1.00 0.00 H new ATOM 0 HG SER A 29 -13.135 1.811 1.656 1.00 0.00 H new ATOM 470 N ARG A 30 -14.129 -0.575 1.506 1.00 0.00 N ATOM 471 CA ARG A 30 -15.518 -1.125 1.480 1.00 0.00 C ATOM 472 C ARG A 30 -15.536 -2.497 0.803 1.00 0.00 C ATOM 473 O ARG A 30 -16.454 -3.271 0.987 1.00 0.00 O ATOM 474 CB ARG A 30 -16.441 -0.175 0.716 1.00 0.00 C ATOM 475 CG ARG A 30 -15.852 0.104 -0.665 1.00 0.00 C ATOM 476 CD ARG A 30 -16.784 1.036 -1.445 1.00 0.00 C ATOM 477 NE ARG A 30 -18.025 0.301 -1.824 1.00 0.00 N ATOM 478 CZ ARG A 30 -19.074 0.960 -2.237 1.00 0.00 C ATOM 479 NH1 ARG A 30 -19.033 2.263 -2.323 1.00 0.00 N ATOM 480 NH2 ARG A 30 -20.159 0.318 -2.568 1.00 0.00 N ATOM 0 H ARG A 30 -13.968 0.231 0.901 1.00 0.00 H new ATOM 0 HA ARG A 30 -15.867 -1.228 2.507 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -17.433 -0.615 0.618 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -16.559 0.757 1.268 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.867 0.559 -0.565 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -15.718 -0.831 -1.209 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -17.036 1.906 -0.838 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -16.281 1.405 -2.339 1.00 0.00 H new ATOM 0 HE ARG A 30 -18.054 -0.717 -1.761 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -18.182 2.764 -2.068 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -19.852 2.779 -2.645 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -20.189 -0.700 -2.504 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -20.978 0.833 -2.891 1.00 0.00 H new ATOM 494 N GLN A 31 -14.543 -2.808 0.018 1.00 0.00 N ATOM 495 CA GLN A 31 -14.532 -4.132 -0.663 1.00 0.00 C ATOM 496 C GLN A 31 -14.427 -5.243 0.389 1.00 0.00 C ATOM 497 O GLN A 31 -15.038 -6.285 0.258 1.00 0.00 O ATOM 498 CB GLN A 31 -13.334 -4.202 -1.628 1.00 0.00 C ATOM 499 CG GLN A 31 -13.717 -3.581 -2.979 1.00 0.00 C ATOM 500 CD GLN A 31 -12.551 -3.710 -3.963 1.00 0.00 C ATOM 501 OE1 GLN A 31 -11.541 -3.053 -3.822 1.00 0.00 O ATOM 502 NE2 GLN A 31 -12.656 -4.532 -4.971 1.00 0.00 N ATOM 0 H GLN A 31 -13.743 -2.207 -0.181 1.00 0.00 H new ATOM 0 HA GLN A 31 -15.453 -4.263 -1.230 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -12.481 -3.673 -1.203 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -13.028 -5.239 -1.768 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -14.599 -4.079 -3.381 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -13.977 -2.531 -2.845 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -13.504 -5.085 -5.092 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -11.890 -4.621 -5.638 1.00 0.00 H new ATOM 511 N PHE A 32 -13.670 -5.021 1.435 1.00 0.00 N ATOM 512 CA PHE A 32 -13.527 -6.061 2.507 1.00 0.00 C ATOM 513 C PHE A 32 -14.365 -5.656 3.725 1.00 0.00 C ATOM 514 O PHE A 32 -14.898 -6.496 4.423 1.00 0.00 O ATOM 515 CB PHE A 32 -12.048 -6.185 2.905 1.00 0.00 C ATOM 516 CG PHE A 32 -11.307 -6.945 1.827 1.00 0.00 C ATOM 517 CD1 PHE A 32 -10.891 -6.286 0.655 1.00 0.00 C ATOM 518 CD2 PHE A 32 -11.048 -8.322 1.989 1.00 0.00 C ATOM 519 CE1 PHE A 32 -10.219 -7.001 -0.356 1.00 0.00 C ATOM 520 CE2 PHE A 32 -10.374 -9.035 0.977 1.00 0.00 C ATOM 521 CZ PHE A 32 -9.960 -8.375 -0.195 1.00 0.00 C ATOM 0 H PHE A 32 -13.143 -4.163 1.595 1.00 0.00 H new ATOM 0 HA PHE A 32 -13.879 -7.023 2.135 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -11.610 -5.196 3.036 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -11.958 -6.703 3.860 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -11.087 -5.231 0.531 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -11.366 -8.830 2.888 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -9.902 -6.494 -1.256 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -10.175 -10.089 1.101 1.00 0.00 H new ATOM 0 HZ PHE A 32 -9.444 -8.922 -0.970 1.00 0.00 H new ATOM 531 N GLY A 33 -14.503 -4.374 3.976 1.00 0.00 N ATOM 532 CA GLY A 33 -15.324 -3.900 5.139 1.00 0.00 C ATOM 533 C GLY A 33 -14.501 -2.958 6.024 1.00 0.00 C ATOM 534 O GLY A 33 -14.951 -1.888 6.383 1.00 0.00 O ATOM 0 H GLY A 33 -14.079 -3.630 3.421 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.214 -3.385 4.778 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.665 -4.754 5.724 1.00 0.00 H new ATOM 538 N TYR A 34 -13.303 -3.347 6.386 1.00 0.00 N ATOM 539 CA TYR A 34 -12.458 -2.474 7.262 1.00 0.00 C ATOM 540 C TYR A 34 -12.563 -1.010 6.803 1.00 0.00 C ATOM 541 O TYR A 34 -12.232 -0.672 5.685 1.00 0.00 O ATOM 542 CB TYR A 34 -10.999 -2.932 7.187 1.00 0.00 C ATOM 543 CG TYR A 34 -10.927 -4.437 7.338 1.00 0.00 C ATOM 544 CD1 TYR A 34 -11.439 -5.060 8.495 1.00 0.00 C ATOM 545 CD2 TYR A 34 -10.346 -5.219 6.320 1.00 0.00 C ATOM 546 CE1 TYR A 34 -11.371 -6.462 8.631 1.00 0.00 C ATOM 547 CE2 TYR A 34 -10.278 -6.617 6.459 1.00 0.00 C ATOM 548 CZ TYR A 34 -10.789 -7.241 7.611 1.00 0.00 C ATOM 549 OH TYR A 34 -10.718 -8.614 7.743 1.00 0.00 O ATOM 0 H TYR A 34 -12.873 -4.231 6.113 1.00 0.00 H new ATOM 0 HA TYR A 34 -12.811 -2.551 8.290 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -10.562 -2.631 6.235 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -10.416 -2.450 7.972 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -11.884 -4.463 9.277 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -9.953 -4.745 5.433 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -11.765 -6.939 9.517 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -9.831 -7.214 5.678 1.00 0.00 H new ATOM 0 HH TYR A 34 -10.289 -8.997 6.950 1.00 0.00 H new ATOM 559 N ALA A 35 -13.044 -0.147 7.656 1.00 0.00 N ATOM 560 CA ALA A 35 -13.190 1.290 7.274 1.00 0.00 C ATOM 561 C ALA A 35 -11.890 1.781 6.596 1.00 0.00 C ATOM 562 O ALA A 35 -10.840 1.213 6.827 1.00 0.00 O ATOM 563 CB ALA A 35 -13.473 2.117 8.543 1.00 0.00 C ATOM 0 H ALA A 35 -13.343 -0.374 8.604 1.00 0.00 H new ATOM 0 HA ALA A 35 -14.016 1.408 6.573 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -13.581 3.168 8.276 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -14.393 1.764 9.009 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.645 2.004 9.243 1.00 0.00 H new ATOM 569 N PRO A 36 -11.981 2.830 5.789 1.00 0.00 N ATOM 570 CA PRO A 36 -10.790 3.385 5.108 1.00 0.00 C ATOM 571 C PRO A 36 -9.688 3.711 6.130 1.00 0.00 C ATOM 572 O PRO A 36 -8.520 3.757 5.798 1.00 0.00 O ATOM 573 CB PRO A 36 -11.296 4.666 4.402 1.00 0.00 C ATOM 574 CG PRO A 36 -12.837 4.735 4.602 1.00 0.00 C ATOM 575 CD PRO A 36 -13.249 3.537 5.485 1.00 0.00 C ATOM 0 HA PRO A 36 -10.351 2.682 4.401 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.815 5.550 4.822 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.048 4.642 3.341 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.120 5.675 5.076 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.350 4.696 3.641 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -13.743 3.871 6.397 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -13.949 2.885 4.963 1.00 0.00 H new ATOM 583 N THR A 37 -10.048 3.947 7.361 1.00 0.00 N ATOM 584 CA THR A 37 -9.016 4.269 8.387 1.00 0.00 C ATOM 585 C THR A 37 -8.017 3.110 8.466 1.00 0.00 C ATOM 586 O THR A 37 -6.818 3.300 8.448 1.00 0.00 O ATOM 587 CB THR A 37 -9.694 4.463 9.749 1.00 0.00 C ATOM 588 OG1 THR A 37 -10.273 3.237 10.172 1.00 0.00 O ATOM 589 CG2 THR A 37 -10.785 5.532 9.642 1.00 0.00 C ATOM 0 H THR A 37 -11.010 3.931 7.701 1.00 0.00 H new ATOM 0 HA THR A 37 -8.493 5.186 8.115 1.00 0.00 H new ATOM 0 HB THR A 37 -8.948 4.784 10.476 1.00 0.00 H new ATOM 0 HG1 THR A 37 -10.704 3.362 11.043 1.00 0.00 H new ATOM 0 HG21 THR A 37 -11.262 5.664 10.613 1.00 0.00 H new ATOM 0 HG22 THR A 37 -10.340 6.475 9.325 1.00 0.00 H new ATOM 0 HG23 THR A 37 -11.531 5.219 8.911 1.00 0.00 H new ATOM 597 N THR A 38 -8.515 1.910 8.547 1.00 0.00 N ATOM 598 CA THR A 38 -7.621 0.719 8.623 1.00 0.00 C ATOM 599 C THR A 38 -6.665 0.701 7.425 1.00 0.00 C ATOM 600 O THR A 38 -5.458 0.656 7.576 1.00 0.00 O ATOM 601 CB THR A 38 -8.490 -0.548 8.609 1.00 0.00 C ATOM 602 OG1 THR A 38 -9.223 -0.628 9.825 1.00 0.00 O ATOM 603 CG2 THR A 38 -7.616 -1.798 8.452 1.00 0.00 C ATOM 0 H THR A 38 -9.513 1.699 8.564 1.00 0.00 H new ATOM 0 HA THR A 38 -7.032 0.760 9.539 1.00 0.00 H new ATOM 0 HB THR A 38 -9.177 -0.496 7.765 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.780 -1.434 9.819 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.249 -2.686 8.444 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.062 -1.739 7.515 1.00 0.00 H new ATOM 0 HG23 THR A 38 -6.915 -1.859 9.285 1.00 0.00 H new ATOM 611 N LEU A 39 -7.196 0.712 6.232 1.00 0.00 N ATOM 612 CA LEU A 39 -6.328 0.671 5.024 1.00 0.00 C ATOM 613 C LEU A 39 -5.225 1.738 5.133 1.00 0.00 C ATOM 614 O LEU A 39 -4.052 1.429 5.097 1.00 0.00 O ATOM 615 CB LEU A 39 -7.209 0.912 3.770 1.00 0.00 C ATOM 616 CG LEU A 39 -6.891 -0.094 2.640 1.00 0.00 C ATOM 617 CD1 LEU A 39 -5.362 -0.296 2.475 1.00 0.00 C ATOM 618 CD2 LEU A 39 -7.567 -1.440 2.949 1.00 0.00 C ATOM 0 H LEU A 39 -8.198 0.748 6.043 1.00 0.00 H new ATOM 0 HA LEU A 39 -5.845 -0.303 4.941 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -8.261 0.830 4.044 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -7.053 1.928 3.406 1.00 0.00 H new ATOM 0 HG LEU A 39 -7.277 0.309 1.704 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -5.174 -1.009 1.672 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.893 0.657 2.231 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -4.943 -0.678 3.406 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -7.344 -2.150 2.153 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.192 -1.827 3.896 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -8.646 -1.298 3.017 1.00 0.00 H new ATOM 630 N ALA A 40 -5.588 2.987 5.243 1.00 0.00 N ATOM 631 CA ALA A 40 -4.554 4.056 5.336 1.00 0.00 C ATOM 632 C ALA A 40 -3.602 3.751 6.501 1.00 0.00 C ATOM 633 O ALA A 40 -2.397 3.796 6.358 1.00 0.00 O ATOM 634 CB ALA A 40 -5.235 5.411 5.562 1.00 0.00 C ATOM 0 H ALA A 40 -6.554 3.313 5.272 1.00 0.00 H new ATOM 0 HA ALA A 40 -3.984 4.092 4.407 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -4.478 6.192 5.630 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.904 5.626 4.729 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.808 5.380 6.489 1.00 0.00 H new ATOM 640 N ASN A 41 -4.139 3.445 7.654 1.00 0.00 N ATOM 641 CA ASN A 41 -3.277 3.143 8.837 1.00 0.00 C ATOM 642 C ASN A 41 -2.319 1.986 8.523 1.00 0.00 C ATOM 643 O ASN A 41 -1.463 1.649 9.319 1.00 0.00 O ATOM 644 CB ASN A 41 -4.160 2.764 10.030 1.00 0.00 C ATOM 645 CG ASN A 41 -3.334 2.816 11.318 1.00 0.00 C ATOM 646 OD1 ASN A 41 -2.498 3.682 11.485 1.00 0.00 O ATOM 647 ND2 ASN A 41 -3.539 1.921 12.244 1.00 0.00 N ATOM 0 H ASN A 41 -5.143 3.391 7.828 1.00 0.00 H new ATOM 0 HA ASN A 41 -2.690 4.029 9.078 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -5.006 3.448 10.101 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -4.570 1.764 9.889 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -2.998 1.948 13.108 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -4.241 1.194 12.104 1.00 0.00 H new ATOM 654 N ALA A 42 -2.457 1.363 7.385 1.00 0.00 N ATOM 655 CA ALA A 42 -1.550 0.223 7.059 1.00 0.00 C ATOM 656 C ALA A 42 -0.137 0.736 6.759 1.00 0.00 C ATOM 657 O ALA A 42 0.813 -0.023 6.718 1.00 0.00 O ATOM 658 CB ALA A 42 -2.086 -0.520 5.835 1.00 0.00 C ATOM 0 H ALA A 42 -3.151 1.590 6.672 1.00 0.00 H new ATOM 0 HA ALA A 42 -1.510 -0.451 7.915 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.424 -1.353 5.596 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.085 -0.900 6.049 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.131 0.162 4.986 1.00 0.00 H new ATOM 664 N LEU A 43 0.019 2.015 6.546 1.00 0.00 N ATOM 665 CA LEU A 43 1.376 2.567 6.255 1.00 0.00 C ATOM 666 C LEU A 43 2.091 2.916 7.568 1.00 0.00 C ATOM 667 O LEU A 43 3.274 3.195 7.583 1.00 0.00 O ATOM 668 CB LEU A 43 1.250 3.844 5.413 1.00 0.00 C ATOM 669 CG LEU A 43 0.356 3.591 4.194 1.00 0.00 C ATOM 670 CD1 LEU A 43 0.096 4.924 3.482 1.00 0.00 C ATOM 671 CD2 LEU A 43 1.048 2.613 3.227 1.00 0.00 C ATOM 0 H LEU A 43 -0.734 2.703 6.561 1.00 0.00 H new ATOM 0 HA LEU A 43 1.947 1.816 5.709 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.831 4.648 6.019 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.237 4.172 5.087 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.588 3.154 4.519 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.540 4.754 2.613 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.401 5.611 4.167 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.044 5.355 3.160 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.406 2.439 2.364 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.995 3.039 2.895 1.00 0.00 H new ATOM 0 HD23 LEU A 43 1.234 1.668 3.737 1.00 0.00 H new ATOM 683 N GLU A 44 1.377 2.942 8.669 1.00 0.00 N ATOM 684 CA GLU A 44 2.016 3.317 9.974 1.00 0.00 C ATOM 685 C GLU A 44 2.442 2.083 10.778 1.00 0.00 C ATOM 686 O GLU A 44 3.609 1.752 10.852 1.00 0.00 O ATOM 687 CB GLU A 44 1.016 4.115 10.818 1.00 0.00 C ATOM 688 CG GLU A 44 0.563 5.364 10.057 1.00 0.00 C ATOM 689 CD GLU A 44 1.689 6.403 10.057 1.00 0.00 C ATOM 690 OE1 GLU A 44 2.644 6.212 9.327 1.00 0.00 O ATOM 691 OE2 GLU A 44 1.572 7.371 10.791 1.00 0.00 O ATOM 0 H GLU A 44 0.383 2.721 8.722 1.00 0.00 H new ATOM 0 HA GLU A 44 2.903 3.909 9.746 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.153 3.493 11.058 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.475 4.403 11.764 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.297 5.102 9.033 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.330 5.781 10.522 1.00 0.00 H new ATOM 698 N ARG A 45 1.511 1.434 11.423 1.00 0.00 N ATOM 699 CA ARG A 45 1.861 0.254 12.270 1.00 0.00 C ATOM 700 C ARG A 45 2.261 -0.945 11.411 1.00 0.00 C ATOM 701 O ARG A 45 2.140 -0.939 10.203 1.00 0.00 O ATOM 702 CB ARG A 45 0.653 -0.128 13.129 1.00 0.00 C ATOM 703 CG ARG A 45 -0.517 -0.531 12.227 1.00 0.00 C ATOM 704 CD ARG A 45 -1.770 -0.737 13.083 1.00 0.00 C ATOM 705 NE ARG A 45 -1.543 -1.845 14.054 1.00 0.00 N ATOM 706 CZ ARG A 45 -2.315 -1.959 15.102 1.00 0.00 C ATOM 707 NH1 ARG A 45 -3.241 -1.067 15.331 1.00 0.00 N ATOM 708 NH2 ARG A 45 -2.154 -2.958 15.926 1.00 0.00 N ATOM 0 H ARG A 45 0.519 1.670 11.401 1.00 0.00 H new ATOM 0 HA ARG A 45 2.707 0.526 12.901 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.913 -0.952 13.793 1.00 0.00 H new ATOM 0 HB3 ARG A 45 0.364 0.712 13.761 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.697 0.241 11.479 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.276 -1.447 11.688 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -2.012 0.182 13.617 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -2.623 -0.969 12.445 1.00 0.00 H new ATOM 0 HE ARG A 45 -0.787 -2.512 13.901 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -3.362 -0.281 14.692 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -3.844 -1.156 16.149 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -1.425 -3.650 15.752 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -2.757 -3.047 16.744 1.00 0.00 H new ATOM 722 N HIS A 46 2.727 -1.987 12.052 1.00 0.00 N ATOM 723 CA HIS A 46 3.141 -3.215 11.317 1.00 0.00 C ATOM 724 C HIS A 46 1.908 -4.064 11.012 1.00 0.00 C ATOM 725 O HIS A 46 1.274 -4.601 11.898 1.00 0.00 O ATOM 726 CB HIS A 46 4.106 -4.024 12.188 1.00 0.00 C ATOM 727 CG HIS A 46 4.528 -5.260 11.444 1.00 0.00 C ATOM 728 ND1 HIS A 46 5.486 -5.226 10.443 1.00 0.00 N ATOM 729 CD2 HIS A 46 4.129 -6.570 11.539 1.00 0.00 C ATOM 730 CE1 HIS A 46 5.632 -6.480 9.980 1.00 0.00 C ATOM 731 NE2 HIS A 46 4.827 -7.339 10.611 1.00 0.00 N ATOM 0 H HIS A 46 2.838 -2.037 13.065 1.00 0.00 H new ATOM 0 HA HIS A 46 3.632 -2.934 10.385 1.00 0.00 H new ATOM 0 HB2 HIS A 46 4.979 -3.422 12.440 1.00 0.00 H new ATOM 0 HB3 HIS A 46 3.625 -4.297 13.127 1.00 0.00 H new ATOM 0 HD2 HIS A 46 3.387 -6.947 12.228 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.317 -6.759 9.193 1.00 0.00 H new ATOM 0 HE2 HIS A 46 4.742 -8.342 10.448 1.00 0.00 H new ATOM 739 N TRP A 47 1.572 -4.191 9.765 1.00 0.00 N ATOM 740 CA TRP A 47 0.391 -5.006 9.385 1.00 0.00 C ATOM 741 C TRP A 47 0.495 -5.308 7.882 1.00 0.00 C ATOM 742 O TRP A 47 -0.212 -4.722 7.086 1.00 0.00 O ATOM 743 CB TRP A 47 -0.884 -4.210 9.685 1.00 0.00 C ATOM 744 CG TRP A 47 -2.093 -5.034 9.365 1.00 0.00 C ATOM 745 CD1 TRP A 47 -2.305 -6.314 9.767 1.00 0.00 C ATOM 746 CD2 TRP A 47 -3.260 -4.649 8.592 1.00 0.00 C ATOM 747 NE1 TRP A 47 -3.527 -6.736 9.275 1.00 0.00 N ATOM 748 CE2 TRP A 47 -4.155 -5.751 8.546 1.00 0.00 C ATOM 749 CE3 TRP A 47 -3.629 -3.460 7.926 1.00 0.00 C ATOM 750 CZ2 TRP A 47 -5.374 -5.676 7.864 1.00 0.00 C ATOM 751 CZ3 TRP A 47 -4.855 -3.377 7.236 1.00 0.00 C ATOM 752 CH2 TRP A 47 -5.727 -4.485 7.206 1.00 0.00 C ATOM 0 H TRP A 47 2.069 -3.762 8.985 1.00 0.00 H new ATOM 0 HA TRP A 47 0.357 -5.939 9.948 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -0.901 -3.918 10.735 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -0.895 -3.291 9.098 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -1.631 -6.904 10.371 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -3.916 -7.665 9.433 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -2.966 -2.607 7.945 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -6.039 -6.527 7.843 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -5.127 -2.463 6.729 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -6.666 -4.418 6.677 1.00 0.00 H new ATOM 763 N PRO A 48 1.416 -6.188 7.532 1.00 0.00 N ATOM 764 CA PRO A 48 1.662 -6.551 6.119 1.00 0.00 C ATOM 765 C PRO A 48 0.390 -7.093 5.441 1.00 0.00 C ATOM 766 O PRO A 48 0.282 -7.095 4.232 1.00 0.00 O ATOM 767 CB PRO A 48 2.779 -7.620 6.175 1.00 0.00 C ATOM 768 CG PRO A 48 3.293 -7.675 7.641 1.00 0.00 C ATOM 769 CD PRO A 48 2.289 -6.888 8.506 1.00 0.00 C ATOM 0 HA PRO A 48 1.955 -5.687 5.522 1.00 0.00 H new ATOM 0 HB2 PRO A 48 2.396 -8.592 5.865 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.590 -7.365 5.493 1.00 0.00 H new ATOM 0 HG2 PRO A 48 3.370 -8.707 7.983 1.00 0.00 H new ATOM 0 HG3 PRO A 48 4.289 -7.240 7.716 1.00 0.00 H new ATOM 0 HD2 PRO A 48 1.712 -7.554 9.147 1.00 0.00 H new ATOM 0 HD3 PRO A 48 2.799 -6.180 9.159 1.00 0.00 H new ATOM 777 N LYS A 49 -0.572 -7.544 6.196 1.00 0.00 N ATOM 778 CA LYS A 49 -1.811 -8.076 5.562 1.00 0.00 C ATOM 779 C LYS A 49 -2.607 -6.920 4.941 1.00 0.00 C ATOM 780 O LYS A 49 -3.408 -7.113 4.047 1.00 0.00 O ATOM 781 CB LYS A 49 -2.660 -8.795 6.615 1.00 0.00 C ATOM 782 CG LYS A 49 -3.875 -9.491 5.945 1.00 0.00 C ATOM 783 CD LYS A 49 -4.118 -10.856 6.600 1.00 0.00 C ATOM 784 CE LYS A 49 -5.501 -11.376 6.208 1.00 0.00 C ATOM 785 NZ LYS A 49 -6.549 -10.528 6.843 1.00 0.00 N ATOM 0 H LYS A 49 -0.556 -7.568 7.216 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.544 -8.785 4.778 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.053 -9.533 7.139 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -3.008 -8.081 7.361 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.763 -8.867 6.044 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -3.691 -9.617 4.878 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -3.350 -11.563 6.285 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -4.046 -10.768 7.684 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.613 -11.361 5.124 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -5.615 -12.412 6.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -7.174 -11.124 7.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -6.097 -9.811 7.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -7.109 -10.056 6.104 1.00 0.00 H new ATOM 799 N GLY A 50 -2.376 -5.715 5.385 1.00 0.00 N ATOM 800 CA GLY A 50 -3.103 -4.558 4.789 1.00 0.00 C ATOM 801 C GLY A 50 -2.485 -4.264 3.428 1.00 0.00 C ATOM 802 O GLY A 50 -3.153 -3.846 2.498 1.00 0.00 O ATOM 0 H GLY A 50 -1.720 -5.482 6.130 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.163 -4.787 4.684 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -3.028 -3.686 5.438 1.00 0.00 H new ATOM 806 N GLU A 51 -1.209 -4.498 3.297 1.00 0.00 N ATOM 807 CA GLU A 51 -0.546 -4.257 1.995 1.00 0.00 C ATOM 808 C GLU A 51 -1.030 -5.325 1.013 1.00 0.00 C ATOM 809 O GLU A 51 -1.097 -5.105 -0.178 1.00 0.00 O ATOM 810 CB GLU A 51 0.972 -4.360 2.160 1.00 0.00 C ATOM 811 CG GLU A 51 1.420 -3.542 3.372 1.00 0.00 C ATOM 812 CD GLU A 51 2.948 -3.463 3.397 1.00 0.00 C ATOM 813 OE1 GLU A 51 3.576 -4.506 3.457 1.00 0.00 O ATOM 814 OE2 GLU A 51 3.465 -2.358 3.354 1.00 0.00 O ATOM 0 H GLU A 51 -0.600 -4.846 4.038 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.790 -3.261 1.625 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.263 -5.403 2.286 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.470 -3.997 1.261 1.00 0.00 H new ATOM 0 HG2 GLU A 51 0.994 -2.540 3.325 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.054 -4.002 4.290 1.00 0.00 H new ATOM 821 N GLN A 52 -1.382 -6.481 1.514 1.00 0.00 N ATOM 822 CA GLN A 52 -1.881 -7.561 0.619 1.00 0.00 C ATOM 823 C GLN A 52 -3.162 -7.080 -0.065 1.00 0.00 C ATOM 824 O GLN A 52 -3.341 -7.253 -1.250 1.00 0.00 O ATOM 825 CB GLN A 52 -2.171 -8.830 1.437 1.00 0.00 C ATOM 826 CG GLN A 52 -0.864 -9.589 1.710 1.00 0.00 C ATOM 827 CD GLN A 52 -0.484 -10.433 0.489 1.00 0.00 C ATOM 828 OE1 GLN A 52 0.660 -10.456 0.084 1.00 0.00 O ATOM 829 NE2 GLN A 52 -1.405 -11.133 -0.116 1.00 0.00 N ATOM 0 H GLN A 52 -1.345 -6.721 2.505 1.00 0.00 H new ATOM 0 HA GLN A 52 -1.126 -7.795 -0.131 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -2.650 -8.564 2.379 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -2.867 -9.471 0.895 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -0.065 -8.884 1.938 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -0.982 -10.230 2.583 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -2.366 -11.114 0.224 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -1.163 -11.699 -0.929 1.00 0.00 H new ATOM 838 N ILE A 53 -4.055 -6.465 0.669 1.00 0.00 N ATOM 839 CA ILE A 53 -5.311 -5.974 0.032 1.00 0.00 C ATOM 840 C ILE A 53 -4.928 -5.087 -1.159 1.00 0.00 C ATOM 841 O ILE A 53 -5.449 -5.219 -2.251 1.00 0.00 O ATOM 842 CB ILE A 53 -6.133 -5.152 1.041 1.00 0.00 C ATOM 843 CG1 ILE A 53 -6.283 -5.936 2.358 1.00 0.00 C ATOM 844 CG2 ILE A 53 -7.524 -4.862 0.456 1.00 0.00 C ATOM 845 CD1 ILE A 53 -6.987 -5.063 3.405 1.00 0.00 C ATOM 0 H ILE A 53 -3.970 -6.284 1.669 1.00 0.00 H new ATOM 0 HA ILE A 53 -5.914 -6.820 -0.299 1.00 0.00 H new ATOM 0 HB ILE A 53 -5.618 -4.212 1.240 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -6.856 -6.847 2.186 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -5.303 -6.240 2.725 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -8.105 -4.280 1.171 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -7.419 -4.298 -0.471 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -8.036 -5.802 0.252 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -7.091 -5.622 4.335 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -6.397 -4.165 3.586 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -7.974 -4.781 3.039 1.00 0.00 H new ATOM 857 N ILE A 54 -4.009 -4.185 -0.952 1.00 0.00 N ATOM 858 CA ILE A 54 -3.577 -3.283 -2.058 1.00 0.00 C ATOM 859 C ILE A 54 -2.875 -4.082 -3.162 1.00 0.00 C ATOM 860 O ILE A 54 -3.264 -4.047 -4.313 1.00 0.00 O ATOM 861 CB ILE A 54 -2.606 -2.243 -1.494 1.00 0.00 C ATOM 862 CG1 ILE A 54 -3.382 -1.308 -0.558 1.00 0.00 C ATOM 863 CG2 ILE A 54 -1.965 -1.442 -2.636 1.00 0.00 C ATOM 864 CD1 ILE A 54 -2.421 -0.352 0.186 1.00 0.00 C ATOM 0 H ILE A 54 -3.536 -4.033 -0.061 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.454 -2.795 -2.484 1.00 0.00 H new ATOM 0 HB ILE A 54 -1.810 -2.741 -0.941 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -4.105 -0.729 -1.133 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -3.947 -1.897 0.164 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.276 -0.705 -2.222 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -1.420 -2.119 -3.294 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.743 -0.932 -3.204 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -2.995 0.301 0.844 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -1.715 -0.934 0.778 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -1.875 0.252 -0.539 1.00 0.00 H new ATOM 876 N ALA A 55 -1.830 -4.786 -2.827 1.00 0.00 N ATOM 877 CA ALA A 55 -1.090 -5.564 -3.860 1.00 0.00 C ATOM 878 C ALA A 55 -2.042 -6.537 -4.556 1.00 0.00 C ATOM 879 O ALA A 55 -1.875 -6.860 -5.715 1.00 0.00 O ATOM 880 CB ALA A 55 0.042 -6.343 -3.193 1.00 0.00 C ATOM 0 H ALA A 55 -1.456 -4.856 -1.881 1.00 0.00 H new ATOM 0 HA ALA A 55 -0.675 -4.879 -4.600 1.00 0.00 H new ATOM 0 HB1 ALA A 55 0.585 -6.913 -3.947 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.724 -5.647 -2.704 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -0.374 -7.025 -2.452 1.00 0.00 H new ATOM 886 N ASN A 56 -3.043 -7.000 -3.868 1.00 0.00 N ATOM 887 CA ASN A 56 -4.002 -7.940 -4.505 1.00 0.00 C ATOM 888 C ASN A 56 -4.624 -7.265 -5.726 1.00 0.00 C ATOM 889 O ASN A 56 -4.887 -7.894 -6.732 1.00 0.00 O ATOM 890 CB ASN A 56 -5.100 -8.314 -3.508 1.00 0.00 C ATOM 891 CG ASN A 56 -4.526 -9.254 -2.445 1.00 0.00 C ATOM 892 OD1 ASN A 56 -3.327 -9.421 -2.348 1.00 0.00 O ATOM 893 ND2 ASN A 56 -5.340 -9.878 -1.639 1.00 0.00 N ATOM 0 H ASN A 56 -3.239 -6.769 -2.894 1.00 0.00 H new ATOM 0 HA ASN A 56 -3.478 -8.845 -4.812 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -5.499 -7.416 -3.037 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -5.928 -8.797 -4.027 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -4.970 -10.507 -0.926 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -6.347 -9.737 -1.721 1.00 0.00 H new ATOM 900 N ALA A 57 -4.874 -5.985 -5.639 1.00 0.00 N ATOM 901 CA ALA A 57 -5.493 -5.264 -6.791 1.00 0.00 C ATOM 902 C ALA A 57 -4.584 -5.342 -8.026 1.00 0.00 C ATOM 903 O ALA A 57 -5.047 -5.541 -9.132 1.00 0.00 O ATOM 904 CB ALA A 57 -5.729 -3.796 -6.407 1.00 0.00 C ATOM 0 H ALA A 57 -4.677 -5.408 -4.821 1.00 0.00 H new ATOM 0 HA ALA A 57 -6.445 -5.736 -7.033 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -6.181 -3.268 -7.247 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -6.397 -3.748 -5.547 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -4.777 -3.328 -6.154 1.00 0.00 H new ATOM 910 N LEU A 58 -3.298 -5.185 -7.855 1.00 0.00 N ATOM 911 CA LEU A 58 -2.379 -5.249 -9.029 1.00 0.00 C ATOM 912 C LEU A 58 -1.970 -6.702 -9.271 1.00 0.00 C ATOM 913 O LEU A 58 -1.070 -6.985 -10.035 1.00 0.00 O ATOM 914 CB LEU A 58 -1.122 -4.426 -8.735 1.00 0.00 C ATOM 915 CG LEU A 58 -1.480 -2.953 -8.501 1.00 0.00 C ATOM 916 CD1 LEU A 58 -0.205 -2.192 -8.121 1.00 0.00 C ATOM 917 CD2 LEU A 58 -2.087 -2.344 -9.779 1.00 0.00 C ATOM 0 H LEU A 58 -2.845 -5.016 -6.957 1.00 0.00 H new ATOM 0 HA LEU A 58 -2.886 -4.852 -9.909 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -0.617 -4.826 -7.856 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -0.425 -4.508 -9.569 1.00 0.00 H new ATOM 0 HG LEU A 58 -2.214 -2.878 -7.698 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.445 -1.142 -7.952 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.216 -2.619 -7.211 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.521 -2.272 -8.930 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -2.337 -1.298 -9.600 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -1.364 -2.411 -10.592 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.990 -2.892 -10.050 1.00 0.00 H new ATOM 929 N GLU A 59 -2.627 -7.626 -8.623 1.00 0.00 N ATOM 930 CA GLU A 59 -2.277 -9.061 -8.814 1.00 0.00 C ATOM 931 C GLU A 59 -0.775 -9.252 -8.576 1.00 0.00 C ATOM 932 O GLU A 59 -0.192 -10.224 -9.014 1.00 0.00 O ATOM 933 CB GLU A 59 -2.634 -9.489 -10.241 1.00 0.00 C ATOM 934 CG GLU A 59 -4.121 -9.845 -10.308 1.00 0.00 C ATOM 935 CD GLU A 59 -4.347 -11.217 -9.664 1.00 0.00 C ATOM 936 OE1 GLU A 59 -3.515 -12.085 -9.864 1.00 0.00 O ATOM 937 OE2 GLU A 59 -5.345 -11.372 -8.981 1.00 0.00 O ATOM 0 H GLU A 59 -3.390 -7.448 -7.970 1.00 0.00 H new ATOM 0 HA GLU A 59 -2.836 -9.672 -8.106 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -2.410 -8.684 -10.941 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -2.030 -10.346 -10.537 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -4.711 -9.087 -9.792 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -4.456 -9.858 -11.345 1.00 0.00 H new ATOM 944 N THR A 60 -0.147 -8.329 -7.884 1.00 0.00 N ATOM 945 CA THR A 60 1.323 -8.445 -7.612 1.00 0.00 C ATOM 946 C THR A 60 1.550 -8.715 -6.123 1.00 0.00 C ATOM 947 O THR A 60 0.622 -8.976 -5.382 1.00 0.00 O ATOM 948 CB THR A 60 2.030 -7.143 -8.030 1.00 0.00 C ATOM 949 OG1 THR A 60 3.426 -7.382 -8.130 1.00 0.00 O ATOM 950 CG2 THR A 60 1.781 -6.029 -7.002 1.00 0.00 C ATOM 0 H THR A 60 -0.591 -7.497 -7.495 1.00 0.00 H new ATOM 0 HA THR A 60 1.736 -9.273 -8.189 1.00 0.00 H new ATOM 0 HB THR A 60 1.630 -6.824 -8.992 1.00 0.00 H new ATOM 0 HG1 THR A 60 3.838 -6.688 -8.687 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.291 -5.120 -7.320 1.00 0.00 H new ATOM 0 HG22 THR A 60 0.711 -5.837 -6.926 1.00 0.00 H new ATOM 0 HG23 THR A 60 2.164 -6.339 -6.030 1.00 0.00 H new ATOM 958 N LYS A 61 2.783 -8.658 -5.685 1.00 0.00 N ATOM 959 CA LYS A 61 3.103 -8.916 -4.247 1.00 0.00 C ATOM 960 C LYS A 61 3.543 -7.597 -3.579 1.00 0.00 C ATOM 961 O LYS A 61 4.136 -6.764 -4.234 1.00 0.00 O ATOM 962 CB LYS A 61 4.254 -9.936 -4.179 1.00 0.00 C ATOM 963 CG LYS A 61 4.039 -11.045 -5.239 1.00 0.00 C ATOM 964 CD LYS A 61 4.783 -10.693 -6.544 1.00 0.00 C ATOM 965 CE LYS A 61 6.229 -11.203 -6.475 1.00 0.00 C ATOM 966 NZ LYS A 61 6.976 -10.750 -7.683 1.00 0.00 N ATOM 0 H LYS A 61 3.591 -8.441 -6.269 1.00 0.00 H new ATOM 0 HA LYS A 61 2.227 -9.306 -3.729 1.00 0.00 H new ATOM 0 HB2 LYS A 61 5.206 -9.435 -4.352 1.00 0.00 H new ATOM 0 HB3 LYS A 61 4.302 -10.377 -3.183 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.398 -11.999 -4.854 1.00 0.00 H new ATOM 0 HG3 LYS A 61 2.974 -11.163 -5.440 1.00 0.00 H new ATOM 0 HD2 LYS A 61 4.271 -11.139 -7.396 1.00 0.00 H new ATOM 0 HD3 LYS A 61 4.776 -9.614 -6.697 1.00 0.00 H new ATOM 0 HE2 LYS A 61 6.715 -10.830 -5.573 1.00 0.00 H new ATOM 0 HE3 LYS A 61 6.239 -12.291 -6.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 7.956 -11.096 -7.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 6.517 -11.127 -8.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 6.977 -9.711 -7.721 1.00 0.00 H new ATOM 980 N PRO A 62 3.270 -7.433 -2.293 1.00 0.00 N ATOM 981 CA PRO A 62 3.675 -6.206 -1.582 1.00 0.00 C ATOM 982 C PRO A 62 5.193 -6.022 -1.707 1.00 0.00 C ATOM 983 O PRO A 62 5.706 -4.922 -1.639 1.00 0.00 O ATOM 984 CB PRO A 62 3.247 -6.438 -0.110 1.00 0.00 C ATOM 985 CG PRO A 62 2.640 -7.869 -0.022 1.00 0.00 C ATOM 986 CD PRO A 62 2.561 -8.427 -1.459 1.00 0.00 C ATOM 0 HA PRO A 62 3.216 -5.304 -1.986 1.00 0.00 H new ATOM 0 HB2 PRO A 62 4.103 -6.342 0.558 1.00 0.00 H new ATOM 0 HB3 PRO A 62 2.516 -5.691 0.199 1.00 0.00 H new ATOM 0 HG2 PRO A 62 3.259 -8.510 0.605 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.650 -7.838 0.433 1.00 0.00 H new ATOM 0 HD2 PRO A 62 3.031 -9.408 -1.528 1.00 0.00 H new ATOM 0 HD3 PRO A 62 1.526 -8.546 -1.780 1.00 0.00 H new ATOM 994 N GLU A 63 5.909 -7.097 -1.885 1.00 0.00 N ATOM 995 CA GLU A 63 7.390 -7.002 -2.015 1.00 0.00 C ATOM 996 C GLU A 63 7.755 -6.131 -3.223 1.00 0.00 C ATOM 997 O GLU A 63 8.903 -5.795 -3.432 1.00 0.00 O ATOM 998 CB GLU A 63 7.973 -8.404 -2.210 1.00 0.00 C ATOM 999 CG GLU A 63 7.896 -9.182 -0.895 1.00 0.00 C ATOM 1000 CD GLU A 63 6.433 -9.362 -0.485 1.00 0.00 C ATOM 1001 OE1 GLU A 63 5.895 -8.456 0.129 1.00 0.00 O ATOM 1002 OE2 GLU A 63 5.876 -10.401 -0.794 1.00 0.00 O ATOM 0 H GLU A 63 5.530 -8.042 -1.946 1.00 0.00 H new ATOM 0 HA GLU A 63 7.800 -6.552 -1.111 1.00 0.00 H new ATOM 0 HB2 GLU A 63 7.423 -8.932 -2.989 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.009 -8.335 -2.543 1.00 0.00 H new ATOM 0 HG2 GLU A 63 8.374 -10.155 -1.009 1.00 0.00 H new ATOM 0 HG3 GLU A 63 8.439 -8.650 -0.114 1.00 0.00 H new ATOM 1009 N VAL A 64 6.790 -5.776 -4.031 1.00 0.00 N ATOM 1010 CA VAL A 64 7.085 -4.940 -5.239 1.00 0.00 C ATOM 1011 C VAL A 64 6.866 -3.460 -4.926 1.00 0.00 C ATOM 1012 O VAL A 64 7.570 -2.601 -5.417 1.00 0.00 O ATOM 1013 CB VAL A 64 6.142 -5.341 -6.375 1.00 0.00 C ATOM 1014 CG1 VAL A 64 6.509 -4.561 -7.641 1.00 0.00 C ATOM 1015 CG2 VAL A 64 6.269 -6.841 -6.645 1.00 0.00 C ATOM 0 H VAL A 64 5.809 -6.028 -3.909 1.00 0.00 H new ATOM 0 HA VAL A 64 8.123 -5.101 -5.530 1.00 0.00 H new ATOM 0 HB VAL A 64 5.115 -5.112 -6.090 1.00 0.00 H new ATOM 0 HG11 VAL A 64 5.838 -4.846 -8.451 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.414 -3.492 -7.450 1.00 0.00 H new ATOM 0 HG13 VAL A 64 7.537 -4.789 -7.924 1.00 0.00 H new ATOM 0 HG21 VAL A 64 5.596 -7.123 -7.455 1.00 0.00 H new ATOM 0 HG22 VAL A 64 7.295 -7.074 -6.928 1.00 0.00 H new ATOM 0 HG23 VAL A 64 6.006 -7.396 -5.745 1.00 0.00 H new ATOM 1025 N ILE A 65 5.883 -3.150 -4.127 1.00 0.00 N ATOM 1026 CA ILE A 65 5.603 -1.720 -3.808 1.00 0.00 C ATOM 1027 C ILE A 65 6.476 -1.247 -2.634 1.00 0.00 C ATOM 1028 O ILE A 65 6.613 -0.064 -2.409 1.00 0.00 O ATOM 1029 CB ILE A 65 4.116 -1.575 -3.459 1.00 0.00 C ATOM 1030 CG1 ILE A 65 3.256 -1.911 -4.703 1.00 0.00 C ATOM 1031 CG2 ILE A 65 3.834 -0.139 -3.001 1.00 0.00 C ATOM 1032 CD1 ILE A 65 1.900 -2.490 -4.267 1.00 0.00 C ATOM 0 H ILE A 65 5.261 -3.824 -3.681 1.00 0.00 H new ATOM 0 HA ILE A 65 5.841 -1.101 -4.673 1.00 0.00 H new ATOM 0 HB ILE A 65 3.862 -2.264 -2.653 1.00 0.00 H new ATOM 0 HG12 ILE A 65 3.101 -1.013 -5.301 1.00 0.00 H new ATOM 0 HG13 ILE A 65 3.780 -2.628 -5.334 1.00 0.00 H new ATOM 0 HG21 ILE A 65 2.777 -0.037 -2.753 1.00 0.00 H new ATOM 0 HG22 ILE A 65 4.436 0.087 -2.121 1.00 0.00 H new ATOM 0 HG23 ILE A 65 4.087 0.555 -3.802 1.00 0.00 H new ATOM 0 HD11 ILE A 65 1.303 -2.723 -5.149 1.00 0.00 H new ATOM 0 HD12 ILE A 65 2.062 -3.399 -3.688 1.00 0.00 H new ATOM 0 HD13 ILE A 65 1.372 -1.759 -3.654 1.00 0.00 H new ATOM 1044 N TRP A 66 7.086 -2.153 -1.891 1.00 0.00 N ATOM 1045 CA TRP A 66 7.963 -1.725 -0.739 1.00 0.00 C ATOM 1046 C TRP A 66 9.304 -2.490 -0.745 1.00 0.00 C ATOM 1047 O TRP A 66 9.594 -3.207 0.186 1.00 0.00 O ATOM 1048 CB TRP A 66 7.228 -2.001 0.583 1.00 0.00 C ATOM 1049 CG TRP A 66 6.097 -1.031 0.713 1.00 0.00 C ATOM 1050 CD1 TRP A 66 6.209 0.237 1.174 1.00 0.00 C ATOM 1051 CD2 TRP A 66 4.695 -1.219 0.371 1.00 0.00 C ATOM 1052 NE1 TRP A 66 4.971 0.848 1.116 1.00 0.00 N ATOM 1053 CE2 TRP A 66 4.001 -0.004 0.632 1.00 0.00 C ATOM 1054 CE3 TRP A 66 3.962 -2.310 -0.141 1.00 0.00 C ATOM 1055 CZ2 TRP A 66 2.627 0.122 0.389 1.00 0.00 C ATOM 1056 CZ3 TRP A 66 2.576 -2.187 -0.385 1.00 0.00 C ATOM 1057 CH2 TRP A 66 1.911 -0.973 -0.122 1.00 0.00 C ATOM 0 H TRP A 66 7.016 -3.161 -2.030 1.00 0.00 H new ATOM 0 HA TRP A 66 8.174 -0.661 -0.842 1.00 0.00 H new ATOM 0 HB2 TRP A 66 6.852 -3.024 0.600 1.00 0.00 H new ATOM 0 HB3 TRP A 66 7.913 -1.898 1.425 1.00 0.00 H new ATOM 0 HD1 TRP A 66 7.119 0.697 1.530 1.00 0.00 H new ATOM 0 HE1 TRP A 66 4.796 1.813 1.397 1.00 0.00 H new ATOM 0 HE3 TRP A 66 4.463 -3.244 -0.348 1.00 0.00 H new ATOM 0 HZ2 TRP A 66 2.122 1.055 0.593 1.00 0.00 H new ATOM 0 HZ3 TRP A 66 2.023 -3.028 -0.775 1.00 0.00 H new ATOM 0 HH2 TRP A 66 0.852 -0.885 -0.313 1.00 0.00 H new ATOM 1068 N PRO A 67 10.102 -2.302 -1.778 1.00 0.00 N ATOM 1069 CA PRO A 67 11.419 -2.973 -1.877 1.00 0.00 C ATOM 1070 C PRO A 67 12.399 -2.375 -0.850 1.00 0.00 C ATOM 1071 O PRO A 67 13.414 -2.962 -0.534 1.00 0.00 O ATOM 1072 CB PRO A 67 11.894 -2.676 -3.318 1.00 0.00 C ATOM 1073 CG PRO A 67 10.985 -1.542 -3.870 1.00 0.00 C ATOM 1074 CD PRO A 67 9.768 -1.428 -2.923 1.00 0.00 C ATOM 0 HA PRO A 67 11.363 -4.042 -1.672 1.00 0.00 H new ATOM 0 HB2 PRO A 67 12.940 -2.370 -3.324 1.00 0.00 H new ATOM 0 HB3 PRO A 67 11.820 -3.568 -3.940 1.00 0.00 H new ATOM 0 HG2 PRO A 67 11.530 -0.599 -3.912 1.00 0.00 H new ATOM 0 HG3 PRO A 67 10.662 -1.769 -4.886 1.00 0.00 H new ATOM 0 HD2 PRO A 67 9.610 -0.398 -2.603 1.00 0.00 H new ATOM 0 HD3 PRO A 67 8.851 -1.753 -3.415 1.00 0.00 H new