USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=10 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 24 SER OG : rot 124:sc= 0.106 USER MOD Set 1.2: A 26 SER OG : rot 180:sc= 0.179 USER MOD Single : A 10 HIS : no HD1:sc= -0.121 X(o=-0.12,f=-0.32) USER MOD Single : A 19 LYS NZ :NH3+ 158:sc= -0.0822 (180deg=-0.578) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 163:sc= -0.0705 (180deg=-0.455) USER MOD Single : A 29 SER OG : rot -66:sc= 0.19 USER MOD Single : A 31 GLN : amide:sc= -1.63 K(o=-1.6,f=-0.78) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -160:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.603 X(o=-0.6,f=-0.71) USER MOD Single : A 46 HIS : no HD1:sc= -1.04! C(o=-1!,f=-7.6!) USER MOD Single : A 49 LYS NZ :NH3+ -154:sc= -0.072 (180deg=-0.47) USER MOD Single : A 52 GLN : amide:sc= -2.18! K(o=-2.2!,f=-0.9) USER MOD Single : A 56 ASN : amide:sc= -0.507 K(o=-0.51,f=-2.6!) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0.275 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 110 N ASP A 8 10.492 2.877 -1.534 1.00 0.00 N ATOM 111 CA ASP A 8 10.465 3.078 -3.011 1.00 0.00 C ATOM 112 C ASP A 8 9.172 3.794 -3.407 1.00 0.00 C ATOM 113 O ASP A 8 9.171 4.969 -3.717 1.00 0.00 O ATOM 114 CB ASP A 8 10.579 1.751 -3.778 1.00 0.00 C ATOM 115 CG ASP A 8 12.052 1.341 -3.867 1.00 0.00 C ATOM 116 OD1 ASP A 8 12.836 1.856 -3.087 1.00 0.00 O ATOM 117 OD2 ASP A 8 12.369 0.523 -4.715 1.00 0.00 O ATOM 0 HA ASP A 8 11.329 3.687 -3.278 1.00 0.00 H new ATOM 0 HB2 ASP A 8 10.004 0.975 -3.272 1.00 0.00 H new ATOM 0 HB3 ASP A 8 10.159 1.859 -4.778 1.00 0.00 H new ATOM 122 N TRP A 9 8.076 3.092 -3.408 1.00 0.00 N ATOM 123 CA TRP A 9 6.783 3.721 -3.798 1.00 0.00 C ATOM 124 C TRP A 9 6.365 4.721 -2.716 1.00 0.00 C ATOM 125 O TRP A 9 5.898 4.350 -1.658 1.00 0.00 O ATOM 126 CB TRP A 9 5.686 2.654 -3.921 1.00 0.00 C ATOM 127 CG TRP A 9 5.991 1.687 -5.034 1.00 0.00 C ATOM 128 CD1 TRP A 9 7.153 1.002 -5.197 1.00 0.00 C ATOM 129 CD2 TRP A 9 5.110 1.239 -6.109 1.00 0.00 C ATOM 130 NE1 TRP A 9 7.055 0.208 -6.324 1.00 0.00 N ATOM 131 CE2 TRP A 9 5.816 0.310 -6.918 1.00 0.00 C ATOM 132 CE3 TRP A 9 3.779 1.559 -6.468 1.00 0.00 C ATOM 133 CZ2 TRP A 9 5.229 -0.285 -8.041 1.00 0.00 C ATOM 134 CZ3 TRP A 9 3.180 0.958 -7.598 1.00 0.00 C ATOM 135 CH2 TRP A 9 3.907 0.038 -8.382 1.00 0.00 C ATOM 0 H TRP A 9 8.018 2.106 -3.155 1.00 0.00 H new ATOM 0 HA TRP A 9 6.912 4.222 -4.757 1.00 0.00 H new ATOM 0 HB2 TRP A 9 5.594 2.112 -2.980 1.00 0.00 H new ATOM 0 HB3 TRP A 9 4.726 3.135 -4.106 1.00 0.00 H new ATOM 0 HD1 TRP A 9 8.015 1.067 -4.550 1.00 0.00 H new ATOM 0 HE1 TRP A 9 7.809 -0.383 -6.674 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.218 2.266 -5.875 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 5.789 -0.987 -8.640 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 2.162 1.204 -7.862 1.00 0.00 H new ATOM 0 HH2 TRP A 9 3.446 -0.418 -9.245 1.00 0.00 H new ATOM 146 N HIS A 10 6.511 5.987 -2.988 1.00 0.00 N ATOM 147 CA HIS A 10 6.108 7.018 -1.993 1.00 0.00 C ATOM 148 C HIS A 10 4.615 6.874 -1.693 1.00 0.00 C ATOM 149 O HIS A 10 3.911 6.129 -2.345 1.00 0.00 O ATOM 150 CB HIS A 10 6.378 8.404 -2.578 1.00 0.00 C ATOM 151 CG HIS A 10 7.815 8.485 -3.007 1.00 0.00 C ATOM 152 ND1 HIS A 10 8.825 7.822 -2.329 1.00 0.00 N ATOM 153 CD2 HIS A 10 8.428 9.142 -4.043 1.00 0.00 C ATOM 154 CE1 HIS A 10 9.982 8.097 -2.956 1.00 0.00 C ATOM 155 NE2 HIS A 10 9.797 8.897 -4.008 1.00 0.00 N ATOM 0 H HIS A 10 6.893 6.353 -3.860 1.00 0.00 H new ATOM 0 HA HIS A 10 6.677 6.889 -1.072 1.00 0.00 H new ATOM 0 HB2 HIS A 10 5.721 8.588 -3.428 1.00 0.00 H new ATOM 0 HB3 HIS A 10 6.163 9.174 -1.837 1.00 0.00 H new ATOM 0 HD2 HIS A 10 7.924 9.756 -4.775 1.00 0.00 H new ATOM 0 HE1 HIS A 10 10.944 7.717 -2.646 1.00 0.00 H new ATOM 0 HE2 HIS A 10 10.507 9.252 -4.649 1.00 0.00 H new ATOM 163 N ARG A 11 4.127 7.583 -0.715 1.00 0.00 N ATOM 164 CA ARG A 11 2.680 7.486 -0.377 1.00 0.00 C ATOM 165 C ARG A 11 1.845 7.796 -1.628 1.00 0.00 C ATOM 166 O ARG A 11 0.726 7.335 -1.776 1.00 0.00 O ATOM 167 CB ARG A 11 2.351 8.494 0.729 1.00 0.00 C ATOM 168 CG ARG A 11 3.359 8.346 1.876 1.00 0.00 C ATOM 169 CD ARG A 11 2.847 9.098 3.107 1.00 0.00 C ATOM 170 NE ARG A 11 1.791 8.289 3.778 1.00 0.00 N ATOM 171 CZ ARG A 11 1.413 8.581 4.992 1.00 0.00 C ATOM 172 NH1 ARG A 11 1.960 9.586 5.621 1.00 0.00 N ATOM 173 NH2 ARG A 11 0.487 7.872 5.577 1.00 0.00 N ATOM 0 H ARG A 11 4.667 8.225 -0.135 1.00 0.00 H new ATOM 0 HA ARG A 11 2.448 6.479 -0.029 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.383 9.509 0.332 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.339 8.328 1.097 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.502 7.292 2.114 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.330 8.740 1.574 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.668 9.289 3.798 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.446 10.068 2.813 1.00 0.00 H new ATOM 0 HE ARG A 11 1.362 7.505 3.287 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.682 10.142 5.163 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.665 9.815 6.570 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.058 7.088 5.085 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.192 8.101 6.526 1.00 0.00 H new ATOM 187 N ALA A 12 2.383 8.573 -2.532 1.00 0.00 N ATOM 188 CA ALA A 12 1.632 8.917 -3.777 1.00 0.00 C ATOM 189 C ALA A 12 1.858 7.835 -4.833 1.00 0.00 C ATOM 190 O ALA A 12 1.029 7.616 -5.688 1.00 0.00 O ATOM 191 CB ALA A 12 2.121 10.258 -4.315 1.00 0.00 C ATOM 0 H ALA A 12 3.313 8.986 -2.462 1.00 0.00 H new ATOM 0 HA ALA A 12 0.569 8.982 -3.547 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.572 10.508 -5.223 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.955 11.033 -3.566 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.185 10.193 -4.540 1.00 0.00 H new ATOM 197 N ASP A 13 2.967 7.147 -4.784 1.00 0.00 N ATOM 198 CA ASP A 13 3.200 6.078 -5.792 1.00 0.00 C ATOM 199 C ASP A 13 2.202 4.969 -5.511 1.00 0.00 C ATOM 200 O ASP A 13 1.903 4.146 -6.353 1.00 0.00 O ATOM 201 CB ASP A 13 4.621 5.537 -5.672 1.00 0.00 C ATOM 202 CG ASP A 13 5.610 6.521 -6.299 1.00 0.00 C ATOM 203 OD1 ASP A 13 5.172 7.566 -6.750 1.00 0.00 O ATOM 204 OD2 ASP A 13 6.790 6.210 -6.320 1.00 0.00 O ATOM 0 H ASP A 13 3.711 7.277 -4.099 1.00 0.00 H new ATOM 0 HA ASP A 13 3.074 6.471 -6.801 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.870 5.377 -4.623 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.694 4.569 -6.169 1.00 0.00 H new ATOM 209 N VAL A 14 1.664 4.963 -4.325 1.00 0.00 N ATOM 210 CA VAL A 14 0.660 3.937 -3.961 1.00 0.00 C ATOM 211 C VAL A 14 -0.683 4.354 -4.551 1.00 0.00 C ATOM 212 O VAL A 14 -1.251 3.670 -5.379 1.00 0.00 O ATOM 213 CB VAL A 14 0.558 3.853 -2.432 1.00 0.00 C ATOM 214 CG1 VAL A 14 -0.663 3.018 -2.030 1.00 0.00 C ATOM 215 CG2 VAL A 14 1.827 3.202 -1.879 1.00 0.00 C ATOM 0 H VAL A 14 1.882 5.633 -3.588 1.00 0.00 H new ATOM 0 HA VAL A 14 0.948 2.961 -4.350 1.00 0.00 H new ATOM 0 HB VAL A 14 0.449 4.858 -2.023 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.726 2.965 -0.943 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.567 3.483 -2.423 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.566 2.012 -2.437 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.760 3.140 -0.793 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.932 2.200 -2.294 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.694 3.802 -2.155 1.00 0.00 H new ATOM 225 N ILE A 15 -1.191 5.483 -4.143 1.00 0.00 N ATOM 226 CA ILE A 15 -2.502 5.949 -4.682 1.00 0.00 C ATOM 227 C ILE A 15 -2.338 6.389 -6.143 1.00 0.00 C ATOM 228 O ILE A 15 -3.089 5.989 -7.003 1.00 0.00 O ATOM 229 CB ILE A 15 -3.015 7.129 -3.847 1.00 0.00 C ATOM 230 CG1 ILE A 15 -3.066 6.723 -2.357 1.00 0.00 C ATOM 231 CG2 ILE A 15 -4.422 7.521 -4.325 1.00 0.00 C ATOM 232 CD1 ILE A 15 -3.047 7.970 -1.470 1.00 0.00 C ATOM 0 H ILE A 15 -0.757 6.104 -3.460 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.219 5.130 -4.631 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.343 7.979 -3.966 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.967 6.142 -2.161 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.216 6.084 -2.117 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.787 8.360 -3.732 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.382 7.809 -5.375 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.096 6.672 -4.207 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.083 7.672 -0.422 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.133 8.534 -1.655 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.911 8.593 -1.700 1.00 0.00 H new ATOM 244 N ALA A 16 -1.377 7.220 -6.430 1.00 0.00 N ATOM 245 CA ALA A 16 -1.196 7.669 -7.841 1.00 0.00 C ATOM 246 C ALA A 16 -1.021 6.449 -8.749 1.00 0.00 C ATOM 247 O ALA A 16 -1.611 6.357 -9.807 1.00 0.00 O ATOM 248 CB ALA A 16 0.032 8.577 -7.951 1.00 0.00 C ATOM 0 H ALA A 16 -0.714 7.606 -5.758 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.078 8.229 -8.153 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.155 8.899 -8.985 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.103 9.450 -7.313 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.919 8.029 -7.634 1.00 0.00 H new ATOM 254 N GLY A 17 -0.203 5.517 -8.342 1.00 0.00 N ATOM 255 CA GLY A 17 0.037 4.303 -9.174 1.00 0.00 C ATOM 256 C GLY A 17 -1.237 3.461 -9.278 1.00 0.00 C ATOM 257 O GLY A 17 -1.702 3.151 -10.356 1.00 0.00 O ATOM 0 H GLY A 17 0.313 5.545 -7.463 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.367 4.598 -10.170 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.838 3.708 -8.736 1.00 0.00 H new ATOM 261 N LEU A 18 -1.797 3.078 -8.167 1.00 0.00 N ATOM 262 CA LEU A 18 -3.033 2.243 -8.196 1.00 0.00 C ATOM 263 C LEU A 18 -4.185 3.052 -8.789 1.00 0.00 C ATOM 264 O LEU A 18 -4.841 2.630 -9.720 1.00 0.00 O ATOM 265 CB LEU A 18 -3.385 1.834 -6.760 1.00 0.00 C ATOM 266 CG LEU A 18 -2.260 0.968 -6.167 1.00 0.00 C ATOM 267 CD1 LEU A 18 -2.336 0.991 -4.638 1.00 0.00 C ATOM 268 CD2 LEU A 18 -2.409 -0.484 -6.635 1.00 0.00 C ATOM 0 H LEU A 18 -1.452 3.307 -7.235 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.866 1.356 -8.807 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.533 2.723 -6.146 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.324 1.281 -6.751 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.304 1.370 -6.502 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.537 0.376 -4.225 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.225 2.016 -4.284 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.300 0.598 -4.316 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.607 -1.088 -6.209 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.372 -0.875 -6.306 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.354 -0.523 -7.723 1.00 0.00 H new ATOM 280 N LYS A 19 -4.441 4.208 -8.253 1.00 0.00 N ATOM 281 CA LYS A 19 -5.555 5.047 -8.772 1.00 0.00 C ATOM 282 C LYS A 19 -5.357 5.300 -10.268 1.00 0.00 C ATOM 283 O LYS A 19 -6.264 5.712 -10.964 1.00 0.00 O ATOM 284 CB LYS A 19 -5.561 6.379 -8.027 1.00 0.00 C ATOM 285 CG LYS A 19 -6.882 7.105 -8.269 1.00 0.00 C ATOM 286 CD LYS A 19 -6.936 8.339 -7.369 1.00 0.00 C ATOM 287 CE LYS A 19 -8.304 9.008 -7.485 1.00 0.00 C ATOM 288 NZ LYS A 19 -9.352 8.098 -6.945 1.00 0.00 N ATOM 0 H LYS A 19 -3.924 4.612 -7.472 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.504 4.532 -8.619 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.420 6.209 -6.960 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.729 6.998 -8.364 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.966 7.397 -9.316 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.721 6.444 -8.054 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.748 8.053 -6.334 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.153 9.042 -7.653 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.307 9.950 -6.936 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.517 9.246 -8.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.189 8.653 -6.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.617 7.403 -7.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.983 7.601 -6.109 1.00 0.00 H new ATOM 302 N LYS A 20 -4.179 5.049 -10.769 1.00 0.00 N ATOM 303 CA LYS A 20 -3.929 5.269 -12.222 1.00 0.00 C ATOM 304 C LYS A 20 -4.939 4.451 -13.006 1.00 0.00 C ATOM 305 O LYS A 20 -5.305 4.780 -14.117 1.00 0.00 O ATOM 306 CB LYS A 20 -2.504 4.829 -12.582 1.00 0.00 C ATOM 307 CG LYS A 20 -2.168 5.242 -14.026 1.00 0.00 C ATOM 308 CD LYS A 20 -1.787 6.729 -14.089 1.00 0.00 C ATOM 309 CE LYS A 20 -1.105 7.025 -15.428 1.00 0.00 C ATOM 310 NZ LYS A 20 -0.928 8.499 -15.583 1.00 0.00 N ATOM 0 H LYS A 20 -3.381 4.702 -10.237 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.033 6.326 -12.465 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.791 5.280 -11.892 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.411 3.748 -12.474 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.345 4.634 -14.402 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.025 5.053 -14.673 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.677 7.348 -13.977 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.119 6.979 -13.265 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.137 6.525 -15.473 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.705 6.632 -16.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.465 8.699 -16.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.858 8.965 -15.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.338 8.861 -14.807 1.00 0.00 H new ATOM 324 N ARG A 21 -5.419 3.401 -12.411 1.00 0.00 N ATOM 325 CA ARG A 21 -6.444 2.564 -13.075 1.00 0.00 C ATOM 326 C ARG A 21 -7.782 3.053 -12.546 1.00 0.00 C ATOM 327 O ARG A 21 -8.320 4.043 -13.001 1.00 0.00 O ATOM 328 CB ARG A 21 -6.234 1.096 -12.673 1.00 0.00 C ATOM 329 CG ARG A 21 -5.101 0.477 -13.506 1.00 0.00 C ATOM 330 CD ARG A 21 -4.560 -0.772 -12.796 1.00 0.00 C ATOM 331 NE ARG A 21 -3.332 -1.277 -13.503 1.00 0.00 N ATOM 332 CZ ARG A 21 -3.353 -1.625 -14.764 1.00 0.00 C ATOM 333 NH1 ARG A 21 -4.480 -1.683 -15.418 1.00 0.00 N ATOM 334 NH2 ARG A 21 -2.241 -1.966 -15.362 1.00 0.00 N ATOM 0 H ARG A 21 -5.141 3.085 -11.482 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.391 2.634 -14.161 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.992 1.032 -11.612 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -7.156 0.534 -12.824 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.468 0.213 -14.498 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.300 1.203 -13.645 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.321 -0.536 -11.759 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.324 -1.549 -12.778 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.457 -1.350 -12.984 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.356 -1.456 -14.947 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.486 -1.955 -16.401 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.362 -1.960 -14.845 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.253 -2.238 -16.345 1.00 0.00 H new ATOM 348 N LYS A 22 -8.298 2.391 -11.559 1.00 0.00 N ATOM 349 CA LYS A 22 -9.573 2.835 -10.939 1.00 0.00 C ATOM 350 C LYS A 22 -9.601 2.320 -9.502 1.00 0.00 C ATOM 351 O LYS A 22 -10.491 1.586 -9.117 1.00 0.00 O ATOM 352 CB LYS A 22 -10.775 2.279 -11.707 1.00 0.00 C ATOM 353 CG LYS A 22 -10.929 3.006 -13.047 1.00 0.00 C ATOM 354 CD LYS A 22 -12.288 2.658 -13.657 1.00 0.00 C ATOM 355 CE LYS A 22 -12.504 3.475 -14.934 1.00 0.00 C ATOM 356 NZ LYS A 22 -11.435 3.145 -15.921 1.00 0.00 N ATOM 0 H LYS A 22 -7.889 1.552 -11.149 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.633 3.923 -10.963 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.644 1.210 -11.878 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -11.682 2.398 -11.114 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.848 4.083 -12.901 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -10.127 2.715 -13.726 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -12.334 1.593 -13.883 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -13.083 2.867 -12.941 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -13.485 3.257 -15.357 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -12.486 4.540 -14.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.727 3.462 -16.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.553 3.626 -15.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.279 2.117 -15.933 1.00 0.00 H new ATOM 370 N LEU A 23 -8.616 2.674 -8.715 1.00 0.00 N ATOM 371 CA LEU A 23 -8.550 2.186 -7.301 1.00 0.00 C ATOM 372 C LEU A 23 -8.417 3.364 -6.335 1.00 0.00 C ATOM 373 O LEU A 23 -7.854 4.390 -6.655 1.00 0.00 O ATOM 374 CB LEU A 23 -7.309 1.307 -7.133 1.00 0.00 C ATOM 375 CG LEU A 23 -7.258 0.207 -8.201 1.00 0.00 C ATOM 376 CD1 LEU A 23 -5.897 -0.499 -8.117 1.00 0.00 C ATOM 377 CD2 LEU A 23 -8.386 -0.807 -7.958 1.00 0.00 C ATOM 0 H LEU A 23 -7.848 3.285 -8.993 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.462 1.629 -7.084 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.412 1.923 -7.199 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.312 0.855 -6.141 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.387 0.645 -9.191 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.847 -1.284 -8.871 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.101 0.224 -8.293 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.776 -0.939 -7.127 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -8.345 -1.586 -8.719 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.265 -1.256 -6.972 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -9.349 -0.299 -8.010 1.00 0.00 H new ATOM 389 N SER A 24 -8.911 3.202 -5.138 1.00 0.00 N ATOM 390 CA SER A 24 -8.801 4.279 -4.113 1.00 0.00 C ATOM 391 C SER A 24 -8.753 3.617 -2.736 1.00 0.00 C ATOM 392 O SER A 24 -9.581 2.787 -2.422 1.00 0.00 O ATOM 393 CB SER A 24 -10.016 5.206 -4.198 1.00 0.00 C ATOM 394 OG SER A 24 -11.204 4.430 -4.097 1.00 0.00 O ATOM 0 H SER A 24 -9.392 2.359 -4.823 1.00 0.00 H new ATOM 0 HA SER A 24 -7.901 4.871 -4.283 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.981 5.945 -3.398 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.005 5.755 -5.140 1.00 0.00 H new ATOM 0 HG SER A 24 -11.747 4.759 -3.350 1.00 0.00 H new ATOM 400 N LEU A 25 -7.790 3.949 -1.916 1.00 0.00 N ATOM 401 CA LEU A 25 -7.714 3.307 -0.566 1.00 0.00 C ATOM 402 C LEU A 25 -9.107 3.291 0.077 1.00 0.00 C ATOM 403 O LEU A 25 -9.397 2.484 0.937 1.00 0.00 O ATOM 404 CB LEU A 25 -6.757 4.095 0.333 1.00 0.00 C ATOM 405 CG LEU A 25 -5.341 4.090 -0.264 1.00 0.00 C ATOM 406 CD1 LEU A 25 -4.522 5.219 0.365 1.00 0.00 C ATOM 407 CD2 LEU A 25 -4.646 2.749 0.019 1.00 0.00 C ATOM 0 H LEU A 25 -7.058 4.630 -2.118 1.00 0.00 H new ATOM 0 HA LEU A 25 -7.349 2.286 -0.680 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.110 5.121 0.441 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.740 3.657 1.331 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.413 4.234 -1.342 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.517 5.218 -0.057 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.002 6.176 0.157 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.463 5.069 1.443 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.644 2.761 -0.410 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.578 2.595 1.096 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.222 1.939 -0.428 1.00 0.00 H new ATOM 419 N SER A 26 -9.970 4.181 -0.338 1.00 0.00 N ATOM 420 CA SER A 26 -11.339 4.220 0.248 1.00 0.00 C ATOM 421 C SER A 26 -12.195 3.103 -0.352 1.00 0.00 C ATOM 422 O SER A 26 -13.041 2.532 0.308 1.00 0.00 O ATOM 423 CB SER A 26 -11.981 5.575 -0.055 1.00 0.00 C ATOM 424 OG SER A 26 -12.188 5.698 -1.456 1.00 0.00 O ATOM 0 H SER A 26 -9.785 4.881 -1.056 1.00 0.00 H new ATOM 0 HA SER A 26 -11.273 4.078 1.327 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.930 5.666 0.473 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.340 6.381 0.301 1.00 0.00 H new ATOM 0 HG SER A 26 -12.601 6.565 -1.651 1.00 0.00 H new ATOM 430 N ALA A 27 -11.991 2.787 -1.601 1.00 0.00 N ATOM 431 CA ALA A 27 -12.799 1.711 -2.241 1.00 0.00 C ATOM 432 C ALA A 27 -12.300 0.345 -1.771 1.00 0.00 C ATOM 433 O ALA A 27 -13.069 -0.517 -1.402 1.00 0.00 O ATOM 434 CB ALA A 27 -12.667 1.806 -3.763 1.00 0.00 C ATOM 0 H ALA A 27 -11.299 3.228 -2.207 1.00 0.00 H new ATOM 0 HA ALA A 27 -13.845 1.831 -1.959 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -13.259 1.018 -4.229 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -13.027 2.778 -4.100 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.621 1.689 -4.045 1.00 0.00 H new ATOM 440 N LEU A 28 -11.016 0.140 -1.765 1.00 0.00 N ATOM 441 CA LEU A 28 -10.483 -1.168 -1.310 1.00 0.00 C ATOM 442 C LEU A 28 -10.914 -1.390 0.138 1.00 0.00 C ATOM 443 O LEU A 28 -11.040 -2.506 0.599 1.00 0.00 O ATOM 444 CB LEU A 28 -8.954 -1.146 -1.403 1.00 0.00 C ATOM 445 CG LEU A 28 -8.530 -1.390 -2.851 1.00 0.00 C ATOM 446 CD1 LEU A 28 -9.217 -0.374 -3.769 1.00 0.00 C ATOM 447 CD2 LEU A 28 -7.010 -1.244 -2.969 1.00 0.00 C ATOM 0 H LEU A 28 -10.314 0.821 -2.055 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.866 -1.975 -1.935 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.571 -0.186 -1.057 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.528 -1.911 -0.754 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.822 -2.397 -3.148 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.912 -0.551 -4.800 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -10.298 -0.482 -3.687 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.930 0.635 -3.474 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.707 -1.418 -4.001 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.717 -0.238 -2.669 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.523 -1.972 -2.320 1.00 0.00 H new ATOM 459 N SER A 29 -11.153 -0.328 0.848 1.00 0.00 N ATOM 460 CA SER A 29 -11.585 -0.457 2.269 1.00 0.00 C ATOM 461 C SER A 29 -13.009 -1.018 2.345 1.00 0.00 C ATOM 462 O SER A 29 -13.259 -2.012 2.998 1.00 0.00 O ATOM 463 CB SER A 29 -11.553 0.916 2.931 1.00 0.00 C ATOM 464 OG SER A 29 -12.701 1.654 2.533 1.00 0.00 O ATOM 0 H SER A 29 -11.068 0.630 0.507 1.00 0.00 H new ATOM 0 HA SER A 29 -10.907 -1.138 2.784 1.00 0.00 H new ATOM 0 HB2 SER A 29 -11.532 0.810 4.016 1.00 0.00 H new ATOM 0 HB3 SER A 29 -10.646 1.449 2.646 1.00 0.00 H new ATOM 0 HG SER A 29 -12.655 1.837 1.571 1.00 0.00 H new ATOM 470 N ARG A 30 -13.952 -0.378 1.703 1.00 0.00 N ATOM 471 CA ARG A 30 -15.358 -0.875 1.758 1.00 0.00 C ATOM 472 C ARG A 30 -15.490 -2.191 0.981 1.00 0.00 C ATOM 473 O ARG A 30 -16.435 -2.933 1.163 1.00 0.00 O ATOM 474 CB ARG A 30 -16.307 0.181 1.172 1.00 0.00 C ATOM 475 CG ARG A 30 -16.129 0.259 -0.346 1.00 0.00 C ATOM 476 CD ARG A 30 -16.818 1.515 -0.884 1.00 0.00 C ATOM 477 NE ARG A 30 -16.866 1.448 -2.374 1.00 0.00 N ATOM 478 CZ ARG A 30 -17.635 2.263 -3.044 1.00 0.00 C ATOM 479 NH1 ARG A 30 -18.362 3.144 -2.413 1.00 0.00 N ATOM 480 NH2 ARG A 30 -17.675 2.198 -4.347 1.00 0.00 N ATOM 0 H ARG A 30 -13.810 0.464 1.145 1.00 0.00 H new ATOM 0 HA ARG A 30 -15.626 -1.058 2.799 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -17.339 -0.072 1.413 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -16.104 1.153 1.621 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -15.068 0.279 -0.597 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -16.551 -0.629 -0.817 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -17.827 1.593 -0.479 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -16.277 2.406 -0.565 1.00 0.00 H new ATOM 0 HE ARG A 30 -16.296 0.763 -2.871 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -18.330 3.197 -1.395 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -18.962 3.780 -2.938 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -17.106 1.511 -4.841 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -18.276 2.834 -4.871 1.00 0.00 H new ATOM 494 N GLN A 31 -14.560 -2.484 0.114 1.00 0.00 N ATOM 495 CA GLN A 31 -14.651 -3.746 -0.675 1.00 0.00 C ATOM 496 C GLN A 31 -14.482 -4.962 0.248 1.00 0.00 C ATOM 497 O GLN A 31 -15.095 -5.989 0.041 1.00 0.00 O ATOM 498 CB GLN A 31 -13.543 -3.756 -1.739 1.00 0.00 C ATOM 499 CG GLN A 31 -13.965 -2.900 -2.939 1.00 0.00 C ATOM 500 CD GLN A 31 -12.731 -2.553 -3.777 1.00 0.00 C ATOM 501 OE1 GLN A 31 -12.715 -1.557 -4.471 1.00 0.00 O ATOM 502 NE2 GLN A 31 -11.690 -3.340 -3.740 1.00 0.00 N ATOM 0 H GLN A 31 -13.743 -1.906 -0.082 1.00 0.00 H new ATOM 0 HA GLN A 31 -15.629 -3.799 -1.154 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -12.616 -3.371 -1.315 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -13.346 -4.778 -2.062 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -14.691 -3.440 -3.547 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -14.453 -1.988 -2.595 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -11.704 -4.177 -3.157 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -10.863 -3.118 -4.294 1.00 0.00 H new ATOM 511 N PHE A 32 -13.647 -4.859 1.254 1.00 0.00 N ATOM 512 CA PHE A 32 -13.420 -6.021 2.179 1.00 0.00 C ATOM 513 C PHE A 32 -14.163 -5.800 3.501 1.00 0.00 C ATOM 514 O PHE A 32 -14.497 -6.745 4.190 1.00 0.00 O ATOM 515 CB PHE A 32 -11.917 -6.165 2.442 1.00 0.00 C ATOM 516 CG PHE A 32 -11.262 -6.750 1.213 1.00 0.00 C ATOM 517 CD1 PHE A 32 -10.862 -5.910 0.156 1.00 0.00 C ATOM 518 CD2 PHE A 32 -11.078 -8.142 1.114 1.00 0.00 C ATOM 519 CE1 PHE A 32 -10.276 -6.463 -1.000 1.00 0.00 C ATOM 520 CE2 PHE A 32 -10.489 -8.694 -0.038 1.00 0.00 C ATOM 521 CZ PHE A 32 -10.090 -7.856 -1.095 1.00 0.00 C ATOM 0 H PHE A 32 -13.111 -4.020 1.477 1.00 0.00 H new ATOM 0 HA PHE A 32 -13.801 -6.931 1.716 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -11.480 -5.194 2.677 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -11.745 -6.809 3.304 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -11.004 -4.842 0.231 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -11.389 -8.786 1.923 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -9.970 -5.820 -1.812 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -10.343 -9.762 -0.111 1.00 0.00 H new ATOM 0 HZ PHE A 32 -9.641 -8.281 -1.980 1.00 0.00 H new ATOM 531 N GLY A 33 -14.432 -4.566 3.857 1.00 0.00 N ATOM 532 CA GLY A 33 -15.164 -4.278 5.134 1.00 0.00 C ATOM 533 C GLY A 33 -14.362 -3.300 5.991 1.00 0.00 C ATOM 534 O GLY A 33 -14.891 -2.334 6.506 1.00 0.00 O ATOM 0 H GLY A 33 -14.175 -3.741 3.315 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.146 -3.859 4.913 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.329 -5.204 5.684 1.00 0.00 H new ATOM 538 N TYR A 34 -13.093 -3.541 6.157 1.00 0.00 N ATOM 539 CA TYR A 34 -12.269 -2.628 6.995 1.00 0.00 C ATOM 540 C TYR A 34 -12.547 -1.167 6.616 1.00 0.00 C ATOM 541 O TYR A 34 -12.470 -0.784 5.466 1.00 0.00 O ATOM 542 CB TYR A 34 -10.789 -2.944 6.795 1.00 0.00 C ATOM 543 CG TYR A 34 -10.582 -4.443 6.813 1.00 0.00 C ATOM 544 CD1 TYR A 34 -10.958 -5.193 7.945 1.00 0.00 C ATOM 545 CD2 TYR A 34 -10.017 -5.091 5.697 1.00 0.00 C ATOM 546 CE1 TYR A 34 -10.768 -6.589 7.959 1.00 0.00 C ATOM 547 CE2 TYR A 34 -9.828 -6.482 5.712 1.00 0.00 C ATOM 548 CZ TYR A 34 -10.203 -7.234 6.843 1.00 0.00 C ATOM 549 OH TYR A 34 -10.012 -8.601 6.854 1.00 0.00 O ATOM 0 H TYR A 34 -12.591 -4.330 5.749 1.00 0.00 H new ATOM 0 HA TYR A 34 -12.530 -2.774 8.043 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -10.444 -2.531 5.847 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -10.197 -2.476 7.582 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -11.392 -4.698 8.801 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -9.729 -4.517 4.829 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -11.056 -7.164 8.826 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -9.394 -6.976 4.855 1.00 0.00 H new ATOM 0 HH TYR A 34 -9.613 -8.882 6.004 1.00 0.00 H new ATOM 559 N ALA A 35 -12.881 -0.355 7.583 1.00 0.00 N ATOM 560 CA ALA A 35 -13.179 1.085 7.309 1.00 0.00 C ATOM 561 C ALA A 35 -12.005 1.731 6.535 1.00 0.00 C ATOM 562 O ALA A 35 -10.924 1.178 6.499 1.00 0.00 O ATOM 563 CB ALA A 35 -13.400 1.805 8.660 1.00 0.00 C ATOM 0 H ALA A 35 -12.961 -0.629 8.562 1.00 0.00 H new ATOM 0 HA ALA A 35 -14.076 1.173 6.696 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -13.619 2.858 8.480 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -14.237 1.345 9.185 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.500 1.721 9.269 1.00 0.00 H new ATOM 569 N PRO A 36 -12.247 2.892 5.943 1.00 0.00 N ATOM 570 CA PRO A 36 -11.199 3.608 5.181 1.00 0.00 C ATOM 571 C PRO A 36 -9.975 3.893 6.070 1.00 0.00 C ATOM 572 O PRO A 36 -8.872 4.046 5.585 1.00 0.00 O ATOM 573 CB PRO A 36 -11.872 4.926 4.715 1.00 0.00 C ATOM 574 CG PRO A 36 -13.328 4.930 5.270 1.00 0.00 C ATOM 575 CD PRO A 36 -13.564 3.576 5.978 1.00 0.00 C ATOM 0 HA PRO A 36 -10.830 3.022 4.339 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.319 5.790 5.083 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.876 4.990 3.627 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.469 5.756 5.967 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -14.045 5.069 4.461 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -13.907 3.720 7.002 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -14.327 2.990 5.466 1.00 0.00 H new ATOM 583 N THR A 37 -10.159 3.980 7.358 1.00 0.00 N ATOM 584 CA THR A 37 -9.000 4.268 8.255 1.00 0.00 C ATOM 585 C THR A 37 -8.015 3.099 8.236 1.00 0.00 C ATOM 586 O THR A 37 -6.817 3.288 8.225 1.00 0.00 O ATOM 587 CB THR A 37 -9.499 4.479 9.686 1.00 0.00 C ATOM 588 OG1 THR A 37 -10.316 3.380 10.068 1.00 0.00 O ATOM 589 CG2 THR A 37 -10.309 5.773 9.763 1.00 0.00 C ATOM 0 H THR A 37 -11.057 3.865 7.829 1.00 0.00 H new ATOM 0 HA THR A 37 -8.497 5.168 7.901 1.00 0.00 H new ATOM 0 HB THR A 37 -8.646 4.550 10.361 1.00 0.00 H new ATOM 0 HG1 THR A 37 -10.635 3.513 10.985 1.00 0.00 H new ATOM 0 HG21 THR A 37 -10.663 5.920 10.783 1.00 0.00 H new ATOM 0 HG22 THR A 37 -9.680 6.614 9.472 1.00 0.00 H new ATOM 0 HG23 THR A 37 -11.163 5.708 9.089 1.00 0.00 H new ATOM 597 N THR A 38 -8.507 1.893 8.252 1.00 0.00 N ATOM 598 CA THR A 38 -7.597 0.712 8.254 1.00 0.00 C ATOM 599 C THR A 38 -6.638 0.763 7.060 1.00 0.00 C ATOM 600 O THR A 38 -5.433 0.771 7.223 1.00 0.00 O ATOM 601 CB THR A 38 -8.437 -0.570 8.177 1.00 0.00 C ATOM 602 OG1 THR A 38 -9.118 -0.760 9.409 1.00 0.00 O ATOM 603 CG2 THR A 38 -7.537 -1.784 7.896 1.00 0.00 C ATOM 0 H THR A 38 -9.503 1.672 8.264 1.00 0.00 H new ATOM 0 HA THR A 38 -7.009 0.723 9.172 1.00 0.00 H new ATOM 0 HB THR A 38 -9.159 -0.473 7.366 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.389 -1.698 9.492 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.148 -2.685 7.844 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.019 -1.641 6.947 1.00 0.00 H new ATOM 0 HG23 THR A 38 -6.805 -1.887 8.697 1.00 0.00 H new ATOM 611 N LEU A 39 -7.155 0.766 5.863 1.00 0.00 N ATOM 612 CA LEU A 39 -6.263 0.781 4.670 1.00 0.00 C ATOM 613 C LEU A 39 -5.212 1.891 4.837 1.00 0.00 C ATOM 614 O LEU A 39 -4.022 1.650 4.773 1.00 0.00 O ATOM 615 CB LEU A 39 -7.123 1.017 3.400 1.00 0.00 C ATOM 616 CG LEU A 39 -6.843 -0.038 2.300 1.00 0.00 C ATOM 617 CD1 LEU A 39 -5.322 -0.271 2.111 1.00 0.00 C ATOM 618 CD2 LEU A 39 -7.538 -1.359 2.668 1.00 0.00 C ATOM 0 H LEU A 39 -8.154 0.759 5.659 1.00 0.00 H new ATOM 0 HA LEU A 39 -5.745 -0.173 4.569 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -8.179 0.989 3.668 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.921 2.013 3.006 1.00 0.00 H new ATOM 0 HG LEU A 39 -7.240 0.337 1.357 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -5.162 -1.017 1.332 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.844 0.665 1.821 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -4.889 -0.625 3.047 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -7.341 -2.101 1.895 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.154 -1.719 3.622 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -8.613 -1.195 2.748 1.00 0.00 H new ATOM 630 N ALA A 40 -5.642 3.105 5.033 1.00 0.00 N ATOM 631 CA ALA A 40 -4.670 4.225 5.197 1.00 0.00 C ATOM 632 C ALA A 40 -3.698 3.915 6.341 1.00 0.00 C ATOM 633 O ALA A 40 -2.496 3.905 6.164 1.00 0.00 O ATOM 634 CB ALA A 40 -5.434 5.514 5.508 1.00 0.00 C ATOM 0 H ALA A 40 -6.625 3.372 5.087 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.102 4.347 4.274 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -4.728 6.335 5.629 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.116 5.739 4.688 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.003 5.386 6.429 1.00 0.00 H new ATOM 640 N ASN A 41 -4.214 3.676 7.516 1.00 0.00 N ATOM 641 CA ASN A 41 -3.338 3.385 8.689 1.00 0.00 C ATOM 642 C ASN A 41 -2.414 2.198 8.400 1.00 0.00 C ATOM 643 O ASN A 41 -1.551 1.874 9.193 1.00 0.00 O ATOM 644 CB ASN A 41 -4.211 3.066 9.904 1.00 0.00 C ATOM 645 CG ASN A 41 -4.901 4.345 10.378 1.00 0.00 C ATOM 646 OD1 ASN A 41 -6.092 4.351 10.625 1.00 0.00 O ATOM 647 ND2 ASN A 41 -4.200 5.438 10.514 1.00 0.00 N ATOM 0 H ASN A 41 -5.214 3.670 7.716 1.00 0.00 H new ATOM 0 HA ASN A 41 -2.722 4.261 8.889 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -4.955 2.312 9.645 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.601 2.649 10.706 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -4.651 6.297 10.828 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.201 5.432 10.307 1.00 0.00 H new ATOM 654 N ALA A 42 -2.578 1.541 7.286 1.00 0.00 N ATOM 655 CA ALA A 42 -1.690 0.383 6.985 1.00 0.00 C ATOM 656 C ALA A 42 -0.293 0.897 6.633 1.00 0.00 C ATOM 657 O ALA A 42 0.673 0.158 6.637 1.00 0.00 O ATOM 658 CB ALA A 42 -2.257 -0.412 5.803 1.00 0.00 C ATOM 0 H ALA A 42 -3.281 1.752 6.577 1.00 0.00 H new ATOM 0 HA ALA A 42 -1.633 -0.267 7.858 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.604 -1.258 5.587 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.253 -0.777 6.054 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.318 0.233 4.926 1.00 0.00 H new ATOM 664 N LEU A 43 -0.180 2.160 6.324 1.00 0.00 N ATOM 665 CA LEU A 43 1.153 2.734 5.971 1.00 0.00 C ATOM 666 C LEU A 43 1.887 3.161 7.246 1.00 0.00 C ATOM 667 O LEU A 43 3.075 3.413 7.230 1.00 0.00 O ATOM 668 CB LEU A 43 0.973 3.967 5.075 1.00 0.00 C ATOM 669 CG LEU A 43 -0.009 3.674 3.934 1.00 0.00 C ATOM 670 CD1 LEU A 43 -0.323 4.977 3.195 1.00 0.00 C ATOM 671 CD2 LEU A 43 0.616 2.678 2.952 1.00 0.00 C ATOM 0 H LEU A 43 -0.955 2.822 6.300 1.00 0.00 H new ATOM 0 HA LEU A 43 1.730 1.975 5.443 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.607 4.804 5.670 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.937 4.266 4.663 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.924 3.248 4.346 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -1.021 4.775 2.382 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.769 5.690 3.888 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.597 5.395 2.787 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.087 2.474 2.144 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.532 3.101 2.539 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.848 1.750 3.474 1.00 0.00 H new ATOM 683 N GLU A 44 1.183 3.276 8.348 1.00 0.00 N ATOM 684 CA GLU A 44 1.837 3.723 9.619 1.00 0.00 C ATOM 685 C GLU A 44 2.148 2.532 10.531 1.00 0.00 C ATOM 686 O GLU A 44 3.294 2.188 10.742 1.00 0.00 O ATOM 687 CB GLU A 44 0.896 4.683 10.350 1.00 0.00 C ATOM 688 CG GLU A 44 0.811 6.000 9.574 1.00 0.00 C ATOM 689 CD GLU A 44 -0.195 6.931 10.253 1.00 0.00 C ATOM 690 OE1 GLU A 44 -0.050 7.160 11.441 1.00 0.00 O ATOM 691 OE2 GLU A 44 -1.093 7.398 9.572 1.00 0.00 O ATOM 0 H GLU A 44 0.185 3.080 8.422 1.00 0.00 H new ATOM 0 HA GLU A 44 2.775 4.219 9.371 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.095 4.238 10.443 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.259 4.867 11.361 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.792 6.474 9.534 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.508 5.809 8.545 1.00 0.00 H new ATOM 698 N ARG A 45 1.147 1.917 11.098 1.00 0.00 N ATOM 699 CA ARG A 45 1.403 0.771 12.015 1.00 0.00 C ATOM 700 C ARG A 45 1.838 -0.459 11.214 1.00 0.00 C ATOM 701 O ARG A 45 1.493 -0.619 10.060 1.00 0.00 O ATOM 702 CB ARG A 45 0.122 0.445 12.791 1.00 0.00 C ATOM 703 CG ARG A 45 0.325 -0.828 13.631 1.00 0.00 C ATOM 704 CD ARG A 45 -0.842 -1.014 14.628 1.00 0.00 C ATOM 705 NE ARG A 45 -0.364 -0.721 16.008 1.00 0.00 N ATOM 706 CZ ARG A 45 -1.227 -0.510 16.966 1.00 0.00 C ATOM 707 NH1 ARG A 45 -2.506 -0.546 16.711 1.00 0.00 N ATOM 708 NH2 ARG A 45 -0.810 -0.267 18.180 1.00 0.00 N ATOM 0 H ARG A 45 0.165 2.158 10.966 1.00 0.00 H new ATOM 0 HA ARG A 45 2.198 1.042 12.710 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -0.143 1.280 13.440 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -0.707 0.305 12.098 1.00 0.00 H new ATOM 0 HG2 ARG A 45 0.392 -1.696 12.975 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.268 -0.765 14.174 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -1.666 -0.350 14.368 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.224 -2.033 14.572 1.00 0.00 H new ATOM 0 HE ARG A 45 0.636 -0.685 16.205 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -2.832 -0.739 15.764 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -3.180 -0.381 17.459 1.00 0.00 H new ATOM 0 HH21 ARG A 45 0.190 -0.242 18.380 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -1.484 -0.102 18.927 1.00 0.00 H new ATOM 722 N HIS A 46 2.580 -1.338 11.833 1.00 0.00 N ATOM 723 CA HIS A 46 3.034 -2.572 11.130 1.00 0.00 C ATOM 724 C HIS A 46 1.829 -3.488 10.903 1.00 0.00 C ATOM 725 O HIS A 46 1.224 -3.982 11.832 1.00 0.00 O ATOM 726 CB HIS A 46 4.079 -3.294 11.989 1.00 0.00 C ATOM 727 CG HIS A 46 3.496 -3.613 13.340 1.00 0.00 C ATOM 728 ND1 HIS A 46 2.854 -2.660 14.113 1.00 0.00 N ATOM 729 CD2 HIS A 46 3.457 -4.774 14.070 1.00 0.00 C ATOM 730 CE1 HIS A 46 2.458 -3.258 15.252 1.00 0.00 C ATOM 731 NE2 HIS A 46 2.801 -4.547 15.276 1.00 0.00 N ATOM 0 H HIS A 46 2.892 -1.253 12.800 1.00 0.00 H new ATOM 0 HA HIS A 46 3.480 -2.309 10.171 1.00 0.00 H new ATOM 0 HB2 HIS A 46 4.398 -4.211 11.495 1.00 0.00 H new ATOM 0 HB3 HIS A 46 4.964 -2.669 12.103 1.00 0.00 H new ATOM 0 HD2 HIS A 46 3.872 -5.720 13.756 1.00 0.00 H new ATOM 0 HE1 HIS A 46 1.928 -2.756 16.048 1.00 0.00 H new ATOM 0 HE2 HIS A 46 2.621 -5.222 16.019 1.00 0.00 H new ATOM 739 N TRP A 47 1.477 -3.713 9.669 1.00 0.00 N ATOM 740 CA TRP A 47 0.313 -4.590 9.361 1.00 0.00 C ATOM 741 C TRP A 47 0.421 -5.014 7.885 1.00 0.00 C ATOM 742 O TRP A 47 -0.317 -4.530 7.049 1.00 0.00 O ATOM 743 CB TRP A 47 -0.981 -3.799 9.598 1.00 0.00 C ATOM 744 CG TRP A 47 -2.169 -4.662 9.314 1.00 0.00 C ATOM 745 CD1 TRP A 47 -2.382 -5.899 9.825 1.00 0.00 C ATOM 746 CD2 TRP A 47 -3.313 -4.368 8.466 1.00 0.00 C ATOM 747 NE1 TRP A 47 -3.576 -6.390 9.327 1.00 0.00 N ATOM 748 CE2 TRP A 47 -4.189 -5.485 8.486 1.00 0.00 C ATOM 749 CE3 TRP A 47 -3.670 -3.251 7.679 1.00 0.00 C ATOM 750 CZ2 TRP A 47 -5.384 -5.493 7.750 1.00 0.00 C ATOM 751 CZ3 TRP A 47 -4.870 -3.253 6.939 1.00 0.00 C ATOM 752 CH2 TRP A 47 -5.724 -4.374 6.975 1.00 0.00 C ATOM 0 H TRP A 47 1.950 -3.324 8.853 1.00 0.00 H new ATOM 0 HA TRP A 47 0.304 -5.474 9.999 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.017 -3.445 10.628 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.000 -2.917 8.957 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -1.727 -6.417 10.509 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -3.956 -7.309 9.554 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.019 -2.390 7.644 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -6.036 -6.353 7.780 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -5.136 -2.393 6.343 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -6.641 -4.371 6.405 1.00 0.00 H new ATOM 763 N PRO A 48 1.387 -5.874 7.599 1.00 0.00 N ATOM 764 CA PRO A 48 1.648 -6.341 6.219 1.00 0.00 C ATOM 765 C PRO A 48 0.406 -6.982 5.576 1.00 0.00 C ATOM 766 O PRO A 48 0.346 -7.140 4.372 1.00 0.00 O ATOM 767 CB PRO A 48 2.807 -7.359 6.361 1.00 0.00 C ATOM 768 CG PRO A 48 3.332 -7.258 7.821 1.00 0.00 C ATOM 769 CD PRO A 48 2.299 -6.442 8.625 1.00 0.00 C ATOM 0 HA PRO A 48 1.905 -5.514 5.558 1.00 0.00 H new ATOM 0 HB2 PRO A 48 2.460 -8.370 6.146 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.603 -7.137 5.650 1.00 0.00 H new ATOM 0 HG2 PRO A 48 3.458 -8.251 8.253 1.00 0.00 H new ATOM 0 HG3 PRO A 48 4.308 -6.773 7.846 1.00 0.00 H new ATOM 0 HD2 PRO A 48 1.758 -7.073 9.330 1.00 0.00 H new ATOM 0 HD3 PRO A 48 2.781 -5.655 9.206 1.00 0.00 H new ATOM 777 N LYS A 49 -0.589 -7.342 6.340 1.00 0.00 N ATOM 778 CA LYS A 49 -1.795 -7.956 5.709 1.00 0.00 C ATOM 779 C LYS A 49 -2.537 -6.871 4.917 1.00 0.00 C ATOM 780 O LYS A 49 -3.230 -7.148 3.954 1.00 0.00 O ATOM 781 CB LYS A 49 -2.703 -8.550 6.793 1.00 0.00 C ATOM 782 CG LYS A 49 -3.942 -9.200 6.157 1.00 0.00 C ATOM 783 CD LYS A 49 -3.519 -10.358 5.233 1.00 0.00 C ATOM 784 CE LYS A 49 -4.659 -11.378 5.118 1.00 0.00 C ATOM 785 NZ LYS A 49 -4.806 -12.107 6.410 1.00 0.00 N ATOM 0 H LYS A 49 -0.622 -7.241 7.354 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.500 -8.760 5.034 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.152 -9.291 7.372 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -3.011 -7.768 7.487 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.608 -9.571 6.936 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -4.500 -8.456 5.588 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -3.264 -9.972 4.246 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -2.625 -10.842 5.627 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.591 -10.871 4.866 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -4.451 -12.082 4.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -5.225 -13.043 6.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -3.872 -12.223 6.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -5.425 -11.565 7.046 1.00 0.00 H new ATOM 799 N GLY A 50 -2.366 -5.630 5.294 1.00 0.00 N ATOM 800 CA GLY A 50 -3.033 -4.522 4.547 1.00 0.00 C ATOM 801 C GLY A 50 -2.318 -4.340 3.210 1.00 0.00 C ATOM 802 O GLY A 50 -2.900 -3.904 2.235 1.00 0.00 O ATOM 0 H GLY A 50 -1.794 -5.336 6.086 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.086 -4.754 4.385 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -2.996 -3.599 5.125 1.00 0.00 H new ATOM 806 N GLU A 51 -1.057 -4.678 3.153 1.00 0.00 N ATOM 807 CA GLU A 51 -0.306 -4.540 1.876 1.00 0.00 C ATOM 808 C GLU A 51 -0.804 -5.613 0.910 1.00 0.00 C ATOM 809 O GLU A 51 -0.829 -5.424 -0.290 1.00 0.00 O ATOM 810 CB GLU A 51 1.194 -4.739 2.123 1.00 0.00 C ATOM 811 CG GLU A 51 1.665 -3.881 3.303 1.00 0.00 C ATOM 812 CD GLU A 51 1.722 -2.414 2.879 1.00 0.00 C ATOM 813 OE1 GLU A 51 0.678 -1.861 2.571 1.00 0.00 O ATOM 814 OE2 GLU A 51 2.812 -1.865 2.866 1.00 0.00 O ATOM 0 H GLU A 51 -0.517 -5.044 3.937 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.465 -3.545 1.460 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.398 -5.790 2.326 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.754 -4.473 1.227 1.00 0.00 H new ATOM 0 HG2 GLU A 51 0.985 -4.000 4.147 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.648 -4.212 3.637 1.00 0.00 H new ATOM 821 N GLN A 52 -1.202 -6.743 1.431 1.00 0.00 N ATOM 822 CA GLN A 52 -1.705 -7.834 0.554 1.00 0.00 C ATOM 823 C GLN A 52 -2.939 -7.330 -0.199 1.00 0.00 C ATOM 824 O GLN A 52 -3.073 -7.529 -1.388 1.00 0.00 O ATOM 825 CB GLN A 52 -2.081 -9.054 1.411 1.00 0.00 C ATOM 826 CG GLN A 52 -0.825 -9.881 1.718 1.00 0.00 C ATOM 827 CD GLN A 52 -0.449 -10.711 0.487 1.00 0.00 C ATOM 828 OE1 GLN A 52 -1.297 -11.334 -0.120 1.00 0.00 O ATOM 829 NE2 GLN A 52 0.795 -10.751 0.092 1.00 0.00 N ATOM 0 H GLN A 52 -1.199 -6.956 2.429 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.932 -8.126 -0.157 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -2.548 -8.727 2.340 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -2.812 -9.668 0.885 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -0.001 -9.223 1.992 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -1.007 -10.536 2.570 1.00 0.00 H new ATOM 0 HE21 GLN A 52 1.509 -10.229 0.600 1.00 0.00 H new ATOM 0 HE22 GLN A 52 1.053 -11.305 -0.725 1.00 0.00 H new ATOM 838 N ILE A 53 -3.837 -6.667 0.483 1.00 0.00 N ATOM 839 CA ILE A 53 -5.057 -6.147 -0.210 1.00 0.00 C ATOM 840 C ILE A 53 -4.628 -5.258 -1.382 1.00 0.00 C ATOM 841 O ILE A 53 -5.097 -5.401 -2.494 1.00 0.00 O ATOM 842 CB ILE A 53 -5.901 -5.324 0.771 1.00 0.00 C ATOM 843 CG1 ILE A 53 -6.217 -6.175 2.010 1.00 0.00 C ATOM 844 CG2 ILE A 53 -7.207 -4.906 0.092 1.00 0.00 C ATOM 845 CD1 ILE A 53 -6.912 -5.318 3.081 1.00 0.00 C ATOM 0 H ILE A 53 -3.781 -6.464 1.481 1.00 0.00 H new ATOM 0 HA ILE A 53 -5.650 -6.984 -0.578 1.00 0.00 H new ATOM 0 HB ILE A 53 -5.347 -4.435 1.072 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -6.858 -7.012 1.731 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -5.297 -6.598 2.413 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -7.808 -4.321 0.788 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -6.983 -4.304 -0.789 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -7.762 -5.795 -0.208 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -7.131 -5.933 3.954 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -6.257 -4.496 3.371 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -7.842 -4.916 2.678 1.00 0.00 H new ATOM 857 N ILE A 54 -3.740 -4.335 -1.139 1.00 0.00 N ATOM 858 CA ILE A 54 -3.278 -3.427 -2.222 1.00 0.00 C ATOM 859 C ILE A 54 -2.582 -4.233 -3.322 1.00 0.00 C ATOM 860 O ILE A 54 -2.888 -4.097 -4.490 1.00 0.00 O ATOM 861 CB ILE A 54 -2.298 -2.418 -1.611 1.00 0.00 C ATOM 862 CG1 ILE A 54 -3.096 -1.411 -0.765 1.00 0.00 C ATOM 863 CG2 ILE A 54 -1.529 -1.691 -2.727 1.00 0.00 C ATOM 864 CD1 ILE A 54 -2.173 -0.647 0.200 1.00 0.00 C ATOM 0 H ILE A 54 -3.312 -4.171 -0.228 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.127 -2.907 -2.665 1.00 0.00 H new ATOM 0 HB ILE A 54 -1.575 -2.934 -0.980 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -3.607 -0.705 -1.420 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -3.866 -1.936 -0.199 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -0.835 -0.976 -2.285 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -0.973 -2.418 -3.319 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.233 -1.163 -3.370 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -2.763 0.058 0.786 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -1.682 -1.353 0.869 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -1.420 -0.104 -0.371 1.00 0.00 H new ATOM 876 N ALA A 55 -1.643 -5.059 -2.965 1.00 0.00 N ATOM 877 CA ALA A 55 -0.928 -5.857 -3.998 1.00 0.00 C ATOM 878 C ALA A 55 -1.934 -6.714 -4.763 1.00 0.00 C ATOM 879 O ALA A 55 -1.822 -6.904 -5.958 1.00 0.00 O ATOM 880 CB ALA A 55 0.101 -6.760 -3.318 1.00 0.00 C ATOM 0 H ALA A 55 -1.339 -5.217 -2.004 1.00 0.00 H new ATOM 0 HA ALA A 55 -0.421 -5.187 -4.692 1.00 0.00 H new ATOM 0 HB1 ALA A 55 0.626 -7.346 -4.073 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.817 -6.147 -2.771 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -0.406 -7.432 -2.625 1.00 0.00 H new ATOM 886 N ASN A 56 -2.920 -7.224 -4.089 1.00 0.00 N ATOM 887 CA ASN A 56 -3.935 -8.062 -4.780 1.00 0.00 C ATOM 888 C ASN A 56 -4.560 -7.260 -5.922 1.00 0.00 C ATOM 889 O ASN A 56 -4.944 -7.804 -6.936 1.00 0.00 O ATOM 890 CB ASN A 56 -5.017 -8.478 -3.783 1.00 0.00 C ATOM 891 CG ASN A 56 -4.474 -9.583 -2.876 1.00 0.00 C ATOM 892 OD1 ASN A 56 -3.400 -10.101 -3.109 1.00 0.00 O ATOM 893 ND2 ASN A 56 -5.171 -9.966 -1.841 1.00 0.00 N ATOM 0 H ASN A 56 -3.069 -7.098 -3.088 1.00 0.00 H new ATOM 0 HA ASN A 56 -3.460 -8.956 -5.185 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -5.325 -7.620 -3.185 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -5.901 -8.830 -4.315 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -4.814 -10.699 -1.229 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -6.073 -9.532 -1.644 1.00 0.00 H new ATOM 900 N ALA A 57 -4.676 -5.971 -5.757 1.00 0.00 N ATOM 901 CA ALA A 57 -5.284 -5.133 -6.828 1.00 0.00 C ATOM 902 C ALA A 57 -4.408 -5.167 -8.084 1.00 0.00 C ATOM 903 O ALA A 57 -4.903 -5.213 -9.193 1.00 0.00 O ATOM 904 CB ALA A 57 -5.420 -3.692 -6.330 1.00 0.00 C ATOM 0 H ALA A 57 -4.376 -5.462 -4.926 1.00 0.00 H new ATOM 0 HA ALA A 57 -6.269 -5.527 -7.076 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -5.865 -3.077 -7.112 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -6.057 -3.671 -5.446 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -4.435 -3.300 -6.077 1.00 0.00 H new ATOM 910 N LEU A 58 -3.114 -5.146 -7.923 1.00 0.00 N ATOM 911 CA LEU A 58 -2.208 -5.174 -9.106 1.00 0.00 C ATOM 912 C LEU A 58 -1.845 -6.624 -9.432 1.00 0.00 C ATOM 913 O LEU A 58 -0.974 -6.886 -10.238 1.00 0.00 O ATOM 914 CB LEU A 58 -0.925 -4.412 -8.771 1.00 0.00 C ATOM 915 CG LEU A 58 -1.225 -2.928 -8.519 1.00 0.00 C ATOM 916 CD1 LEU A 58 0.030 -2.267 -7.924 1.00 0.00 C ATOM 917 CD2 LEU A 58 -1.621 -2.234 -9.841 1.00 0.00 C ATOM 0 H LEU A 58 -2.643 -5.110 -7.019 1.00 0.00 H new ATOM 0 HA LEU A 58 -2.707 -4.715 -9.959 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -0.457 -4.848 -7.889 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -0.213 -4.510 -9.591 1.00 0.00 H new ATOM 0 HG LEU A 58 -2.057 -2.831 -7.821 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.168 -1.211 -7.739 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.289 -2.757 -6.986 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.859 -2.364 -8.625 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -1.832 -1.182 -9.651 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -0.802 -2.317 -10.555 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.510 -2.713 -10.252 1.00 0.00 H new ATOM 929 N GLU A 59 -2.491 -7.568 -8.804 1.00 0.00 N ATOM 930 CA GLU A 59 -2.164 -8.996 -9.073 1.00 0.00 C ATOM 931 C GLU A 59 -0.658 -9.202 -8.907 1.00 0.00 C ATOM 932 O GLU A 59 -0.081 -10.113 -9.471 1.00 0.00 O ATOM 933 CB GLU A 59 -2.582 -9.369 -10.495 1.00 0.00 C ATOM 934 CG GLU A 59 -4.105 -9.200 -10.647 1.00 0.00 C ATOM 935 CD GLU A 59 -4.433 -7.759 -11.050 1.00 0.00 C ATOM 936 OE1 GLU A 59 -3.768 -7.247 -11.936 1.00 0.00 O ATOM 937 OE2 GLU A 59 -5.341 -7.193 -10.465 1.00 0.00 O ATOM 0 H GLU A 59 -3.229 -7.412 -8.118 1.00 0.00 H new ATOM 0 HA GLU A 59 -2.703 -9.632 -8.370 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -2.062 -8.737 -11.215 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -2.297 -10.399 -10.710 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -4.483 -9.892 -11.400 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -4.602 -9.446 -9.709 1.00 0.00 H new ATOM 944 N THR A 60 -0.019 -8.359 -8.130 1.00 0.00 N ATOM 945 CA THR A 60 1.457 -8.488 -7.906 1.00 0.00 C ATOM 946 C THR A 60 1.713 -8.907 -6.455 1.00 0.00 C ATOM 947 O THR A 60 0.833 -9.419 -5.791 1.00 0.00 O ATOM 948 CB THR A 60 2.137 -7.139 -8.192 1.00 0.00 C ATOM 949 OG1 THR A 60 3.542 -7.333 -8.266 1.00 0.00 O ATOM 950 CG2 THR A 60 1.820 -6.124 -7.081 1.00 0.00 C ATOM 0 H THR A 60 -0.460 -7.582 -7.638 1.00 0.00 H new ATOM 0 HA THR A 60 1.868 -9.243 -8.576 1.00 0.00 H new ATOM 0 HB THR A 60 1.761 -6.748 -9.137 1.00 0.00 H new ATOM 0 HG1 THR A 60 3.981 -6.476 -8.450 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.311 -5.176 -7.303 1.00 0.00 H new ATOM 0 HG22 THR A 60 0.742 -5.970 -7.025 1.00 0.00 H new ATOM 0 HG23 THR A 60 2.182 -6.505 -6.126 1.00 0.00 H new ATOM 958 N LYS A 61 2.913 -8.700 -5.959 1.00 0.00 N ATOM 959 CA LYS A 61 3.241 -9.089 -4.546 1.00 0.00 C ATOM 960 C LYS A 61 3.632 -7.813 -3.759 1.00 0.00 C ATOM 961 O LYS A 61 4.141 -6.881 -4.348 1.00 0.00 O ATOM 962 CB LYS A 61 4.422 -10.078 -4.571 1.00 0.00 C ATOM 963 CG LYS A 61 4.280 -11.048 -5.768 1.00 0.00 C ATOM 964 CD LYS A 61 5.051 -10.500 -6.981 1.00 0.00 C ATOM 965 CE LYS A 61 4.535 -11.150 -8.267 1.00 0.00 C ATOM 966 NZ LYS A 61 5.302 -10.625 -9.431 1.00 0.00 N ATOM 0 H LYS A 61 3.684 -8.276 -6.475 1.00 0.00 H new ATOM 0 HA LYS A 61 2.384 -9.561 -4.065 1.00 0.00 H new ATOM 0 HB2 LYS A 61 5.362 -9.532 -4.646 1.00 0.00 H new ATOM 0 HB3 LYS A 61 4.454 -10.641 -3.638 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.663 -12.032 -5.497 1.00 0.00 H new ATOM 0 HG3 LYS A 61 3.228 -11.174 -6.022 1.00 0.00 H new ATOM 0 HD2 LYS A 61 4.933 -9.418 -7.038 1.00 0.00 H new ATOM 0 HD3 LYS A 61 6.116 -10.699 -6.865 1.00 0.00 H new ATOM 0 HE2 LYS A 61 4.640 -12.233 -8.207 1.00 0.00 H new ATOM 0 HE3 LYS A 61 3.473 -10.939 -8.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 4.952 -11.066 -10.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 5.180 -9.594 -9.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 6.311 -10.848 -9.311 1.00 0.00 H new ATOM 980 N PRO A 62 3.392 -7.783 -2.455 1.00 0.00 N ATOM 981 CA PRO A 62 3.736 -6.595 -1.639 1.00 0.00 C ATOM 982 C PRO A 62 5.252 -6.322 -1.679 1.00 0.00 C ATOM 983 O PRO A 62 5.688 -5.194 -1.563 1.00 0.00 O ATOM 984 CB PRO A 62 3.266 -6.947 -0.206 1.00 0.00 C ATOM 985 CG PRO A 62 2.818 -8.435 -0.217 1.00 0.00 C ATOM 986 CD PRO A 62 2.772 -8.893 -1.690 1.00 0.00 C ATOM 0 HA PRO A 62 3.259 -5.688 -2.010 1.00 0.00 H new ATOM 0 HB2 PRO A 62 4.073 -6.794 0.511 1.00 0.00 H new ATOM 0 HB3 PRO A 62 2.443 -6.300 0.098 1.00 0.00 H new ATOM 0 HG2 PRO A 62 3.514 -9.049 0.354 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.839 -8.544 0.250 1.00 0.00 H new ATOM 0 HD2 PRO A 62 3.320 -9.825 -1.831 1.00 0.00 H new ATOM 0 HD3 PRO A 62 1.748 -9.073 -2.016 1.00 0.00 H new ATOM 994 N GLU A 63 6.054 -7.342 -1.818 1.00 0.00 N ATOM 995 CA GLU A 63 7.533 -7.133 -1.850 1.00 0.00 C ATOM 996 C GLU A 63 7.919 -6.222 -3.028 1.00 0.00 C ATOM 997 O GLU A 63 9.067 -5.857 -3.188 1.00 0.00 O ATOM 998 CB GLU A 63 8.234 -8.496 -1.984 1.00 0.00 C ATOM 999 CG GLU A 63 8.124 -9.033 -3.436 1.00 0.00 C ATOM 1000 CD GLU A 63 9.413 -8.733 -4.211 1.00 0.00 C ATOM 1001 OE1 GLU A 63 10.450 -9.238 -3.814 1.00 0.00 O ATOM 1002 OE2 GLU A 63 9.340 -8.007 -5.189 1.00 0.00 O ATOM 0 H GLU A 63 5.751 -8.312 -1.911 1.00 0.00 H new ATOM 0 HA GLU A 63 7.848 -6.651 -0.925 1.00 0.00 H new ATOM 0 HB2 GLU A 63 9.283 -8.399 -1.706 1.00 0.00 H new ATOM 0 HB3 GLU A 63 7.786 -9.210 -1.293 1.00 0.00 H new ATOM 0 HG2 GLU A 63 7.942 -10.108 -3.421 1.00 0.00 H new ATOM 0 HG3 GLU A 63 7.273 -8.572 -3.938 1.00 0.00 H new ATOM 1009 N VAL A 64 6.975 -5.874 -3.867 1.00 0.00 N ATOM 1010 CA VAL A 64 7.288 -5.010 -5.052 1.00 0.00 C ATOM 1011 C VAL A 64 7.029 -3.534 -4.727 1.00 0.00 C ATOM 1012 O VAL A 64 7.675 -2.652 -5.256 1.00 0.00 O ATOM 1013 CB VAL A 64 6.384 -5.413 -6.221 1.00 0.00 C ATOM 1014 CG1 VAL A 64 6.764 -4.614 -7.469 1.00 0.00 C ATOM 1015 CG2 VAL A 64 6.544 -6.906 -6.506 1.00 0.00 C ATOM 0 H VAL A 64 5.997 -6.151 -3.784 1.00 0.00 H new ATOM 0 HA VAL A 64 8.338 -5.144 -5.311 1.00 0.00 H new ATOM 0 HB VAL A 64 5.347 -5.203 -5.958 1.00 0.00 H new ATOM 0 HG11 VAL A 64 6.118 -4.904 -8.298 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.643 -3.549 -7.270 1.00 0.00 H new ATOM 0 HG13 VAL A 64 7.802 -4.818 -7.730 1.00 0.00 H new ATOM 0 HG21 VAL A 64 5.899 -7.189 -7.338 1.00 0.00 H new ATOM 0 HG22 VAL A 64 7.582 -7.118 -6.763 1.00 0.00 H new ATOM 0 HG23 VAL A 64 6.265 -7.477 -5.621 1.00 0.00 H new ATOM 1025 N ILE A 65 6.077 -3.256 -3.883 1.00 0.00 N ATOM 1026 CA ILE A 65 5.758 -1.834 -3.555 1.00 0.00 C ATOM 1027 C ILE A 65 6.613 -1.333 -2.385 1.00 0.00 C ATOM 1028 O ILE A 65 6.995 -0.181 -2.346 1.00 0.00 O ATOM 1029 CB ILE A 65 4.271 -1.744 -3.184 1.00 0.00 C ATOM 1030 CG1 ILE A 65 3.397 -2.295 -4.350 1.00 0.00 C ATOM 1031 CG2 ILE A 65 3.911 -0.286 -2.877 1.00 0.00 C ATOM 1032 CD1 ILE A 65 3.000 -3.754 -4.069 1.00 0.00 C ATOM 0 H ILE A 65 5.504 -3.950 -3.404 1.00 0.00 H new ATOM 0 HA ILE A 65 5.976 -1.209 -4.421 1.00 0.00 H new ATOM 0 HB ILE A 65 4.077 -2.349 -2.298 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.503 -1.682 -4.465 1.00 0.00 H new ATOM 0 HG13 ILE A 65 3.948 -2.234 -5.288 1.00 0.00 H new ATOM 0 HG21 ILE A 65 2.855 -0.220 -2.613 1.00 0.00 H new ATOM 0 HG22 ILE A 65 4.516 0.071 -2.044 1.00 0.00 H new ATOM 0 HG23 ILE A 65 4.105 0.329 -3.756 1.00 0.00 H new ATOM 0 HD11 ILE A 65 2.389 -4.129 -4.890 1.00 0.00 H new ATOM 0 HD12 ILE A 65 3.898 -4.364 -3.976 1.00 0.00 H new ATOM 0 HD13 ILE A 65 2.430 -3.804 -3.141 1.00 0.00 H new ATOM 1044 N TRP A 66 6.912 -2.182 -1.433 1.00 0.00 N ATOM 1045 CA TRP A 66 7.743 -1.753 -0.257 1.00 0.00 C ATOM 1046 C TRP A 66 8.989 -2.643 -0.155 1.00 0.00 C ATOM 1047 O TRP A 66 8.993 -3.591 0.605 1.00 0.00 O ATOM 1048 CB TRP A 66 6.915 -1.908 1.022 1.00 0.00 C ATOM 1049 CG TRP A 66 5.822 -0.892 1.015 1.00 0.00 C ATOM 1050 CD1 TRP A 66 5.969 0.409 1.369 1.00 0.00 C ATOM 1051 CD2 TRP A 66 4.427 -1.059 0.633 1.00 0.00 C ATOM 1052 NE1 TRP A 66 4.752 1.053 1.229 1.00 0.00 N ATOM 1053 CE2 TRP A 66 3.767 0.194 0.777 1.00 0.00 C ATOM 1054 CE3 TRP A 66 3.670 -2.166 0.179 1.00 0.00 C ATOM 1055 CZ2 TRP A 66 2.405 0.343 0.480 1.00 0.00 C ATOM 1056 CZ3 TRP A 66 2.299 -2.018 -0.126 1.00 0.00 C ATOM 1057 CH2 TRP A 66 1.667 -0.766 0.026 1.00 0.00 C ATOM 0 H TRP A 66 6.617 -3.158 -1.417 1.00 0.00 H new ATOM 0 HA TRP A 66 8.046 -0.714 -0.385 1.00 0.00 H new ATOM 0 HB2 TRP A 66 6.496 -2.912 1.080 1.00 0.00 H new ATOM 0 HB3 TRP A 66 7.548 -1.775 1.899 1.00 0.00 H new ATOM 0 HD1 TRP A 66 6.887 0.868 1.706 1.00 0.00 H new ATOM 0 HE1 TRP A 66 4.600 2.041 1.434 1.00 0.00 H new ATOM 0 HE3 TRP A 66 4.144 -3.130 0.065 1.00 0.00 H new ATOM 0 HZ2 TRP A 66 1.925 1.303 0.599 1.00 0.00 H new ATOM 0 HZ3 TRP A 66 1.732 -2.867 -0.477 1.00 0.00 H new ATOM 0 HH2 TRP A 66 0.618 -0.659 -0.206 1.00 0.00 H new ATOM 1068 N PRO A 67 10.021 -2.330 -0.916 1.00 0.00 N ATOM 1069 CA PRO A 67 11.260 -3.127 -0.897 1.00 0.00 C ATOM 1070 C PRO A 67 12.111 -2.727 0.316 1.00 0.00 C ATOM 1071 O PRO A 67 12.579 -3.564 1.062 1.00 0.00 O ATOM 1072 CB PRO A 67 11.974 -2.733 -2.199 1.00 0.00 C ATOM 1073 CG PRO A 67 11.411 -1.347 -2.590 1.00 0.00 C ATOM 1074 CD PRO A 67 10.059 -1.182 -1.854 1.00 0.00 C ATOM 0 HA PRO A 67 11.079 -4.200 -0.826 1.00 0.00 H new ATOM 0 HB2 PRO A 67 13.053 -2.689 -2.054 1.00 0.00 H new ATOM 0 HB3 PRO A 67 11.787 -3.466 -2.984 1.00 0.00 H new ATOM 0 HG2 PRO A 67 12.104 -0.555 -2.305 1.00 0.00 H new ATOM 0 HG3 PRO A 67 11.273 -1.277 -3.669 1.00 0.00 H new ATOM 0 HD2 PRO A 67 10.006 -0.231 -1.324 1.00 0.00 H new ATOM 0 HD3 PRO A 67 9.220 -1.206 -2.549 1.00 0.00 H new