USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 442 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 10 TYR OH : rot 165:sc= 0.609 USER MOD Set 1.2: A 34 LYS NZ :NH3+ 170:sc= 0.672 (180deg=-0.128) USER MOD Single : A 16 SER OG : rot 180:sc= -0.0339 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 120:sc= -0.0793 USER MOD Single : A 21 ASN : amide:sc=-0.00864 K(o=-0.0086,f=-1.7) USER MOD Single : A 22 CYS SG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -144:sc= -0.844 USER MOD Single : A 28 HIS :FLIP no HD1:sc= -0.841 F(o=-2.9,f=-0.84) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= -0.575 K(o=-0.58,f=-3.9!) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 63 GLN : amide:sc= -1.43! C(o=-1.4!,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 77 N GLY A 9 3.473 -4.752 -0.642 1.00 0.00 N ATOM 78 CA GLY A 9 2.156 -4.202 -0.379 1.00 0.00 C ATOM 79 C GLY A 9 2.201 -2.725 -0.042 1.00 0.00 C ATOM 80 O GLY A 9 2.540 -2.348 1.080 1.00 0.00 O ATOM 0 HA2 GLY A 9 1.522 -4.353 -1.252 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.697 -4.746 0.446 1.00 0.00 H new ATOM 84 N TYR A 10 1.862 -1.887 -1.015 1.00 0.00 N ATOM 85 CA TYR A 10 1.869 -0.443 -0.816 1.00 0.00 C ATOM 86 C TYR A 10 0.629 0.198 -1.432 1.00 0.00 C ATOM 87 O TYR A 10 0.155 -0.226 -2.486 1.00 0.00 O ATOM 88 CB TYR A 10 3.130 0.171 -1.427 1.00 0.00 C ATOM 89 CG TYR A 10 4.364 -0.002 -0.569 1.00 0.00 C ATOM 90 CD1 TYR A 10 5.069 -1.200 -0.565 1.00 0.00 C ATOM 91 CD2 TYR A 10 4.824 1.031 0.238 1.00 0.00 C ATOM 92 CE1 TYR A 10 6.196 -1.363 0.217 1.00 0.00 C ATOM 93 CE2 TYR A 10 5.951 0.878 1.022 1.00 0.00 C ATOM 94 CZ TYR A 10 6.633 -0.321 1.008 1.00 0.00 C ATOM 95 OH TYR A 10 7.755 -0.478 1.789 1.00 0.00 O ATOM 0 H TYR A 10 1.579 -2.183 -1.949 1.00 0.00 H new ATOM 0 HA TYR A 10 1.861 -0.250 0.257 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.309 -0.282 -2.402 1.00 0.00 H new ATOM 0 HB3 TYR A 10 2.961 1.235 -1.596 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.730 -2.017 -1.184 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.291 1.970 0.253 1.00 0.00 H new ATOM 0 HE1 TYR A 10 6.732 -2.301 0.209 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.296 1.692 1.642 1.00 0.00 H new ATOM 0 HH TYR A 10 8.066 0.400 2.094 1.00 0.00 H new ATOM 105 N VAL A 11 0.108 1.224 -0.766 1.00 0.00 N ATOM 106 CA VAL A 11 -1.075 1.926 -1.247 1.00 0.00 C ATOM 107 C VAL A 11 -1.028 3.404 -0.875 1.00 0.00 C ATOM 108 O VAL A 11 -0.595 3.764 0.221 1.00 0.00 O ATOM 109 CB VAL A 11 -2.366 1.306 -0.679 1.00 0.00 C ATOM 110 CG1 VAL A 11 -2.518 -0.133 -1.146 1.00 0.00 C ATOM 111 CG2 VAL A 11 -2.369 1.385 0.841 1.00 0.00 C ATOM 0 H VAL A 11 0.487 1.587 0.108 1.00 0.00 H new ATOM 0 HA VAL A 11 -1.080 1.828 -2.333 1.00 0.00 H new ATOM 0 HB VAL A 11 -3.217 1.875 -1.052 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -3.435 -0.554 -0.735 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -2.563 -0.159 -2.235 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.665 -0.719 -0.804 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.288 0.943 1.227 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.511 0.841 1.235 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -2.310 2.428 1.151 1.00 0.00 H new ATOM 121 N ILE A 12 -1.474 4.254 -1.792 1.00 0.00 N ATOM 122 CA ILE A 12 -1.484 5.693 -1.559 1.00 0.00 C ATOM 123 C ILE A 12 -2.897 6.197 -1.287 1.00 0.00 C ATOM 124 O ILE A 12 -3.870 5.663 -1.820 1.00 0.00 O ATOM 125 CB ILE A 12 -0.899 6.462 -2.759 1.00 0.00 C ATOM 126 CG1 ILE A 12 -0.585 7.906 -2.363 1.00 0.00 C ATOM 127 CG2 ILE A 12 -1.865 6.426 -3.933 1.00 0.00 C ATOM 128 CD1 ILE A 12 0.210 8.660 -3.406 1.00 0.00 C ATOM 0 H ILE A 12 -1.833 3.972 -2.704 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.861 5.874 -0.683 1.00 0.00 H new ATOM 0 HB ILE A 12 0.029 5.979 -3.064 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.520 8.435 -2.178 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.029 7.904 -1.425 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.437 6.974 -4.773 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.042 5.391 -4.227 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.809 6.887 -3.642 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.396 9.676 -3.058 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.161 8.155 -3.574 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.353 8.693 -4.339 1.00 0.00 H new ATOM 140 N ALA A 13 -3.002 7.229 -0.457 1.00 0.00 N ATOM 141 CA ALA A 13 -4.296 7.808 -0.118 1.00 0.00 C ATOM 142 C ALA A 13 -4.748 8.804 -1.180 1.00 0.00 C ATOM 143 O ALA A 13 -4.044 9.771 -1.478 1.00 0.00 O ATOM 144 CB ALA A 13 -4.233 8.479 1.246 1.00 0.00 C ATOM 0 H ALA A 13 -2.206 7.681 -0.007 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.028 7.001 -0.080 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -5.206 8.907 1.486 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.964 7.741 2.002 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.483 9.270 1.228 1.00 0.00 H new ATOM 150 N LEU A 14 -5.923 8.563 -1.749 1.00 0.00 N ATOM 151 CA LEU A 14 -6.469 9.440 -2.780 1.00 0.00 C ATOM 152 C LEU A 14 -7.072 10.697 -2.162 1.00 0.00 C ATOM 153 O LEU A 14 -7.079 11.762 -2.779 1.00 0.00 O ATOM 154 CB LEU A 14 -7.529 8.701 -3.598 1.00 0.00 C ATOM 155 CG LEU A 14 -7.153 7.295 -4.069 1.00 0.00 C ATOM 156 CD1 LEU A 14 -8.402 6.485 -4.380 1.00 0.00 C ATOM 157 CD2 LEU A 14 -6.244 7.366 -5.287 1.00 0.00 C ATOM 0 H LEU A 14 -6.517 7.768 -1.514 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.653 9.737 -3.439 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -8.438 8.631 -3.000 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.769 9.304 -4.474 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.612 6.796 -3.265 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.115 5.488 -4.714 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.016 6.405 -3.483 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.971 6.981 -5.166 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.987 6.357 -5.608 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.759 7.884 -6.096 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.334 7.908 -5.031 1.00 0.00 H new ATOM 169 N ARG A 15 -7.576 10.566 -0.939 1.00 0.00 N ATOM 170 CA ARG A 15 -8.181 11.691 -0.237 1.00 0.00 C ATOM 171 C ARG A 15 -7.571 11.858 1.152 1.00 0.00 C ATOM 172 O ARG A 15 -6.865 10.975 1.640 1.00 0.00 O ATOM 173 CB ARG A 15 -9.694 11.494 -0.120 1.00 0.00 C ATOM 174 CG ARG A 15 -10.091 10.111 0.369 1.00 0.00 C ATOM 175 CD ARG A 15 -11.447 10.133 1.058 1.00 0.00 C ATOM 176 NE ARG A 15 -11.566 11.245 1.997 1.00 0.00 N ATOM 177 CZ ARG A 15 -12.727 11.697 2.457 1.00 0.00 C ATOM 178 NH1 ARG A 15 -13.863 11.135 2.067 1.00 0.00 N ATOM 179 NH2 ARG A 15 -12.754 12.714 3.309 1.00 0.00 N ATOM 0 H ARG A 15 -7.577 9.692 -0.414 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.982 12.594 -0.814 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -10.098 12.242 0.563 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -10.152 11.671 -1.093 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -10.121 9.420 -0.474 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -9.336 9.738 1.061 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -12.234 10.207 0.307 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -11.599 9.193 1.588 1.00 0.00 H new ATOM 0 HE ARG A 15 -10.711 11.699 2.317 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -13.847 10.353 1.412 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -14.753 11.484 2.422 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -11.883 13.149 3.611 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -13.646 13.060 3.662 1.00 0.00 H new ATOM 193 N SER A 16 -7.847 12.995 1.782 1.00 0.00 N ATOM 194 CA SER A 16 -7.322 13.279 3.112 1.00 0.00 C ATOM 195 C SER A 16 -8.229 12.695 4.190 1.00 0.00 C ATOM 196 O SER A 16 -9.408 13.037 4.277 1.00 0.00 O ATOM 197 CB SER A 16 -7.176 14.789 3.314 1.00 0.00 C ATOM 198 OG SER A 16 -7.252 15.129 4.688 1.00 0.00 O ATOM 0 H SER A 16 -8.431 13.735 1.393 1.00 0.00 H new ATOM 0 HA SER A 16 -6.341 12.812 3.196 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.222 15.123 2.906 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.959 15.310 2.763 1.00 0.00 H new ATOM 0 HG SER A 16 -7.154 16.099 4.791 1.00 0.00 H new ATOM 204 N TYR A 17 -7.670 11.812 5.010 1.00 0.00 N ATOM 205 CA TYR A 17 -8.428 11.177 6.082 1.00 0.00 C ATOM 206 C TYR A 17 -7.959 11.671 7.447 1.00 0.00 C ATOM 207 O TYR A 17 -7.039 11.109 8.041 1.00 0.00 O ATOM 208 CB TYR A 17 -8.288 9.656 6.002 1.00 0.00 C ATOM 209 CG TYR A 17 -9.382 8.908 6.730 1.00 0.00 C ATOM 210 CD1 TYR A 17 -10.618 8.692 6.133 1.00 0.00 C ATOM 211 CD2 TYR A 17 -9.181 8.420 8.015 1.00 0.00 C ATOM 212 CE1 TYR A 17 -11.621 8.010 6.794 1.00 0.00 C ATOM 213 CE2 TYR A 17 -10.178 7.736 8.683 1.00 0.00 C ATOM 214 CZ TYR A 17 -11.396 7.533 8.069 1.00 0.00 C ATOM 215 OH TYR A 17 -12.392 6.854 8.731 1.00 0.00 O ATOM 0 H TYR A 17 -6.694 11.520 4.953 1.00 0.00 H new ATOM 0 HA TYR A 17 -9.477 11.446 5.959 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -8.288 9.354 4.955 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -7.323 9.366 6.417 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -10.798 9.064 5.135 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.229 8.578 8.500 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -12.576 7.851 6.315 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -10.004 7.362 9.681 1.00 0.00 H new ATOM 0 HH TYR A 17 -12.071 6.585 9.617 1.00 0.00 H new ATOM 225 N ILE A 18 -8.599 12.727 7.938 1.00 0.00 N ATOM 226 CA ILE A 18 -8.250 13.297 9.234 1.00 0.00 C ATOM 227 C ILE A 18 -9.192 12.799 10.325 1.00 0.00 C ATOM 228 O ILE A 18 -10.412 12.909 10.206 1.00 0.00 O ATOM 229 CB ILE A 18 -8.289 14.836 9.201 1.00 0.00 C ATOM 230 CG1 ILE A 18 -7.380 15.367 8.091 1.00 0.00 C ATOM 231 CG2 ILE A 18 -7.876 15.406 10.550 1.00 0.00 C ATOM 232 CD1 ILE A 18 -5.907 15.173 8.372 1.00 0.00 C ATOM 0 H ILE A 18 -9.362 13.205 7.458 1.00 0.00 H new ATOM 0 HA ILE A 18 -7.234 12.972 9.458 1.00 0.00 H new ATOM 0 HB ILE A 18 -9.310 15.154 8.992 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -7.632 14.867 7.156 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -7.577 16.429 7.948 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -7.909 16.495 10.510 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -8.560 15.050 11.320 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -6.863 15.082 10.787 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -5.323 15.573 7.543 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -5.640 15.696 9.290 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -5.695 14.110 8.486 1.00 0.00 H new ATOM 244 N THR A 19 -8.616 12.251 11.391 1.00 0.00 N ATOM 245 CA THR A 19 -9.403 11.737 12.505 1.00 0.00 C ATOM 246 C THR A 19 -8.846 12.217 13.840 1.00 0.00 C ATOM 247 O THR A 19 -7.673 12.578 13.940 1.00 0.00 O ATOM 248 CB THR A 19 -9.441 10.197 12.501 1.00 0.00 C ATOM 249 OG1 THR A 19 -10.109 9.721 13.675 1.00 0.00 O ATOM 250 CG2 THR A 19 -8.034 9.621 12.443 1.00 0.00 C ATOM 0 H THR A 19 -7.607 12.152 11.506 1.00 0.00 H new ATOM 0 HA THR A 19 -10.416 12.119 12.380 1.00 0.00 H new ATOM 0 HB THR A 19 -9.986 9.871 11.615 1.00 0.00 H new ATOM 0 HG1 THR A 19 -10.895 9.196 13.414 1.00 0.00 H new ATOM 0 HG21 THR A 19 -8.086 8.532 12.441 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.538 9.962 11.534 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.468 9.956 13.312 1.00 0.00 H new ATOM 258 N ASP A 20 -9.693 12.219 14.863 1.00 0.00 N ATOM 259 CA ASP A 20 -9.284 12.653 16.194 1.00 0.00 C ATOM 260 C ASP A 20 -9.095 11.457 17.122 1.00 0.00 C ATOM 261 O ASP A 20 -9.155 11.591 18.343 1.00 0.00 O ATOM 262 CB ASP A 20 -10.321 13.612 16.782 1.00 0.00 C ATOM 263 CG ASP A 20 -9.917 14.137 18.145 1.00 0.00 C ATOM 264 OD1 ASP A 20 -8.722 14.449 18.330 1.00 0.00 O ATOM 265 OD2 ASP A 20 -10.795 14.234 19.028 1.00 0.00 O ATOM 0 H ASP A 20 -10.667 11.925 14.796 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.330 13.173 16.103 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -10.463 14.451 16.101 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -11.280 13.100 16.863 1.00 0.00 H new ATOM 270 N ASN A 21 -8.867 10.288 16.532 1.00 0.00 N ATOM 271 CA ASN A 21 -8.671 9.068 17.307 1.00 0.00 C ATOM 272 C ASN A 21 -7.257 8.525 17.117 1.00 0.00 C ATOM 273 O ASN A 21 -6.596 8.820 16.121 1.00 0.00 O ATOM 274 CB ASN A 21 -9.695 8.008 16.896 1.00 0.00 C ATOM 275 CG ASN A 21 -10.048 7.072 18.036 1.00 0.00 C ATOM 276 OD1 ASN A 21 -9.258 6.205 18.409 1.00 0.00 O ATOM 277 ND2 ASN A 21 -11.240 7.245 18.595 1.00 0.00 N ATOM 0 H ASN A 21 -8.813 10.160 15.522 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.811 9.310 18.361 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -10.600 8.500 16.540 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.299 7.428 16.063 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -11.533 6.646 19.367 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -11.862 7.977 18.253 1.00 0.00 H new ATOM 284 N CYS A 22 -6.801 7.730 18.079 1.00 0.00 N ATOM 285 CA CYS A 22 -5.466 7.146 18.019 1.00 0.00 C ATOM 286 C CYS A 22 -5.482 5.831 17.247 1.00 0.00 C ATOM 287 O CYS A 22 -4.732 5.654 16.287 1.00 0.00 O ATOM 288 CB CYS A 22 -4.923 6.916 19.431 1.00 0.00 C ATOM 289 SG CYS A 22 -3.202 6.366 19.479 1.00 0.00 S ATOM 0 H CYS A 22 -7.336 7.475 18.909 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.814 7.845 17.496 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.013 7.842 19.999 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.545 6.173 19.931 1.00 0.00 H new ATOM 0 HG CYS A 22 -2.834 6.201 20.715 1.00 0.00 H new ATOM 295 N SER A 23 -6.341 4.911 17.674 1.00 0.00 N ATOM 296 CA SER A 23 -6.451 3.609 17.026 1.00 0.00 C ATOM 297 C SER A 23 -6.377 3.750 15.509 1.00 0.00 C ATOM 298 O SER A 23 -5.723 2.955 14.831 1.00 0.00 O ATOM 299 CB SER A 23 -7.762 2.927 17.423 1.00 0.00 C ATOM 300 OG SER A 23 -7.761 2.582 18.797 1.00 0.00 O ATOM 0 H SER A 23 -6.971 5.043 18.465 1.00 0.00 H new ATOM 0 HA SER A 23 -5.615 2.993 17.358 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.600 3.592 17.212 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.907 2.031 16.820 1.00 0.00 H new ATOM 0 HG SER A 23 -8.610 2.149 19.026 1.00 0.00 H new ATOM 306 N LEU A 24 -7.050 4.766 14.981 1.00 0.00 N ATOM 307 CA LEU A 24 -7.062 5.012 13.543 1.00 0.00 C ATOM 308 C LEU A 24 -5.803 5.757 13.108 1.00 0.00 C ATOM 309 O LEU A 24 -5.123 6.378 13.926 1.00 0.00 O ATOM 310 CB LEU A 24 -8.304 5.816 13.154 1.00 0.00 C ATOM 311 CG LEU A 24 -9.651 5.175 13.491 1.00 0.00 C ATOM 312 CD1 LEU A 24 -10.782 6.170 13.284 1.00 0.00 C ATOM 313 CD2 LEU A 24 -9.874 3.928 12.647 1.00 0.00 C ATOM 0 H LEU A 24 -7.595 5.433 15.527 1.00 0.00 H new ATOM 0 HA LEU A 24 -7.086 4.048 13.034 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.253 6.787 13.647 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.271 6.001 12.080 1.00 0.00 H new ATOM 0 HG LEU A 24 -9.640 4.882 14.541 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -11.733 5.696 13.529 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -10.630 7.034 13.931 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -10.795 6.494 12.243 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -10.837 3.485 12.900 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -9.865 4.197 11.591 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.080 3.208 12.845 1.00 0.00 H new ATOM 325 N LEU A 25 -5.501 5.692 11.817 1.00 0.00 N ATOM 326 CA LEU A 25 -4.325 6.362 11.272 1.00 0.00 C ATOM 327 C LEU A 25 -4.712 7.665 10.580 1.00 0.00 C ATOM 328 O LEU A 25 -5.547 7.674 9.675 1.00 0.00 O ATOM 329 CB LEU A 25 -3.601 5.443 10.286 1.00 0.00 C ATOM 330 CG LEU A 25 -2.519 6.099 9.428 1.00 0.00 C ATOM 331 CD1 LEU A 25 -1.277 6.383 10.259 1.00 0.00 C ATOM 332 CD2 LEU A 25 -2.175 5.217 8.237 1.00 0.00 C ATOM 0 H LEU A 25 -6.054 5.182 11.127 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.655 6.597 12.099 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.146 4.627 10.848 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.343 4.999 9.623 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.905 7.047 9.054 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.518 6.850 9.631 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.533 7.054 11.079 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.888 5.448 10.664 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.403 5.700 7.638 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.809 4.253 8.592 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.066 5.065 7.627 1.00 0.00 H new ATOM 344 N SER A 26 -4.099 8.762 11.010 1.00 0.00 N ATOM 345 CA SER A 26 -4.381 10.072 10.433 1.00 0.00 C ATOM 346 C SER A 26 -3.353 10.427 9.364 1.00 0.00 C ATOM 347 O SER A 26 -2.177 10.635 9.662 1.00 0.00 O ATOM 348 CB SER A 26 -4.389 11.143 11.526 1.00 0.00 C ATOM 349 OG SER A 26 -5.517 11.002 12.371 1.00 0.00 O ATOM 0 H SER A 26 -3.404 8.771 11.756 1.00 0.00 H new ATOM 0 HA SER A 26 -5.365 10.032 9.966 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.476 11.070 12.118 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.394 12.133 11.069 1.00 0.00 H new ATOM 0 HG SER A 26 -5.832 11.888 12.646 1.00 0.00 H new ATOM 355 N PHE A 27 -3.805 10.494 8.116 1.00 0.00 N ATOM 356 CA PHE A 27 -2.925 10.823 7.001 1.00 0.00 C ATOM 357 C PHE A 27 -3.588 11.828 6.063 1.00 0.00 C ATOM 358 O PHE A 27 -4.698 12.294 6.320 1.00 0.00 O ATOM 359 CB PHE A 27 -2.552 9.556 6.227 1.00 0.00 C ATOM 360 CG PHE A 27 -3.741 8.796 5.713 1.00 0.00 C ATOM 361 CD1 PHE A 27 -4.587 9.360 4.771 1.00 0.00 C ATOM 362 CD2 PHE A 27 -4.013 7.517 6.171 1.00 0.00 C ATOM 363 CE1 PHE A 27 -5.682 8.662 4.298 1.00 0.00 C ATOM 364 CE2 PHE A 27 -5.106 6.814 5.701 1.00 0.00 C ATOM 365 CZ PHE A 27 -5.941 7.387 4.762 1.00 0.00 C ATOM 0 H PHE A 27 -4.776 10.325 7.852 1.00 0.00 H new ATOM 0 HA PHE A 27 -2.019 11.273 7.406 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -1.914 9.828 5.386 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.966 8.904 6.874 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -4.388 10.356 4.403 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -3.363 7.064 6.905 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -6.335 9.113 3.566 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -5.307 5.818 6.067 1.00 0.00 H new ATOM 0 HZ PHE A 27 -6.795 6.839 4.391 1.00 0.00 H new ATOM 375 N HIS A 28 -2.898 12.158 4.976 1.00 0.00 N ATOM 376 CA HIS A 28 -3.419 13.108 3.999 1.00 0.00 C ATOM 377 C HIS A 28 -3.279 12.562 2.581 1.00 0.00 C ATOM 378 O HIS A 28 -2.528 11.616 2.342 1.00 0.00 O ATOM 379 CB HIS A 28 -2.688 14.446 4.118 1.00 0.00 C ATOM 380 CG HIS A 28 -2.603 14.959 5.522 1.00 0.00 C ATOM 381 ND1 HIS A 28 -2.052 14.414 6.632 1.00 0.00 N flip ATOM 382 CD2 HIS A 28 -3.126 16.173 5.913 1.00 0.00 C flip ATOM 383 CE1 HIS A 28 -2.249 15.300 7.662 1.00 0.00 C flip ATOM 384 NE2 HIS A 28 -2.899 16.354 7.202 1.00 0.00 N flip ATOM 0 H HIS A 28 -1.977 11.782 4.749 1.00 0.00 H new ATOM 0 HA HIS A 28 -4.478 13.261 4.207 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.680 14.337 3.718 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -3.198 15.185 3.500 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.641 16.868 5.266 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -1.925 15.158 8.683 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -3.178 17.169 7.749 1.00 0.00 H new ATOM 393 N ARG A 29 -4.006 13.163 1.646 1.00 0.00 N ATOM 394 CA ARG A 29 -3.964 12.736 0.253 1.00 0.00 C ATOM 395 C ARG A 29 -2.527 12.688 -0.258 1.00 0.00 C ATOM 396 O ARG A 29 -1.812 13.689 -0.224 1.00 0.00 O ATOM 397 CB ARG A 29 -4.795 13.680 -0.618 1.00 0.00 C ATOM 398 CG ARG A 29 -4.077 14.972 -0.973 1.00 0.00 C ATOM 399 CD ARG A 29 -4.983 15.919 -1.743 1.00 0.00 C ATOM 400 NE ARG A 29 -4.440 17.274 -1.795 1.00 0.00 N ATOM 401 CZ ARG A 29 -4.969 18.250 -2.524 1.00 0.00 C ATOM 402 NH1 ARG A 29 -6.050 18.023 -3.258 1.00 0.00 N ATOM 403 NH2 ARG A 29 -4.418 19.457 -2.520 1.00 0.00 N ATOM 0 H ARG A 29 -4.632 13.948 1.828 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.386 11.733 0.194 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -5.071 13.164 -1.537 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.721 13.921 -0.097 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.730 15.459 -0.062 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.193 14.746 -1.570 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -5.121 15.544 -2.757 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -5.967 15.940 -1.275 1.00 0.00 H new ATOM 0 HE ARG A 29 -3.609 17.482 -1.241 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -6.477 17.097 -3.264 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -6.454 18.775 -3.817 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -3.587 19.636 -1.957 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -4.825 20.205 -3.080 1.00 0.00 H new ATOM 417 N GLY A 30 -2.110 11.517 -0.730 1.00 0.00 N ATOM 418 CA GLY A 30 -0.760 11.361 -1.240 1.00 0.00 C ATOM 419 C GLY A 30 0.226 10.967 -0.159 1.00 0.00 C ATOM 420 O GLY A 30 1.400 11.332 -0.218 1.00 0.00 O ATOM 0 H GLY A 30 -2.683 10.674 -0.768 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -0.756 10.604 -2.024 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.438 12.296 -1.698 1.00 0.00 H new ATOM 424 N ASP A 31 -0.251 10.222 0.832 1.00 0.00 N ATOM 425 CA ASP A 31 0.597 9.778 1.932 1.00 0.00 C ATOM 426 C ASP A 31 0.737 8.259 1.932 1.00 0.00 C ATOM 427 O ASP A 31 0.087 7.565 2.715 1.00 0.00 O ATOM 428 CB ASP A 31 0.023 10.250 3.269 1.00 0.00 C ATOM 429 CG ASP A 31 1.100 10.491 4.308 1.00 0.00 C ATOM 430 OD1 ASP A 31 2.215 10.902 3.924 1.00 0.00 O ATOM 431 OD2 ASP A 31 0.828 10.270 5.507 1.00 0.00 O ATOM 0 H ASP A 31 -1.221 9.913 0.896 1.00 0.00 H new ATOM 0 HA ASP A 31 1.586 10.216 1.795 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -0.541 11.170 3.115 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.679 9.505 3.643 1.00 0.00 H new ATOM 436 N LEU A 32 1.589 7.749 1.049 1.00 0.00 N ATOM 437 CA LEU A 32 1.814 6.311 0.947 1.00 0.00 C ATOM 438 C LEU A 32 1.835 5.663 2.327 1.00 0.00 C ATOM 439 O LEU A 32 2.712 5.947 3.143 1.00 0.00 O ATOM 440 CB LEU A 32 3.130 6.032 0.219 1.00 0.00 C ATOM 441 CG LEU A 32 3.647 4.595 0.296 1.00 0.00 C ATOM 442 CD1 LEU A 32 3.001 3.737 -0.781 1.00 0.00 C ATOM 443 CD2 LEU A 32 5.163 4.566 0.165 1.00 0.00 C ATOM 0 H LEU A 32 2.135 8.309 0.394 1.00 0.00 H new ATOM 0 HA LEU A 32 0.992 5.879 0.377 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.004 6.296 -0.831 1.00 0.00 H new ATOM 0 HB3 LEU A 32 3.894 6.694 0.625 1.00 0.00 H new ATOM 0 HG LEU A 32 3.378 4.184 1.269 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.381 2.718 -0.711 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.920 3.732 -0.642 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.239 4.146 -1.763 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.513 3.535 0.222 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.454 4.996 -0.794 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.609 5.146 0.973 1.00 0.00 H new ATOM 455 N ILE A 33 0.865 4.791 2.581 1.00 0.00 N ATOM 456 CA ILE A 33 0.775 4.100 3.861 1.00 0.00 C ATOM 457 C ILE A 33 1.424 2.722 3.789 1.00 0.00 C ATOM 458 O ILE A 33 0.866 1.791 3.209 1.00 0.00 O ATOM 459 CB ILE A 33 -0.688 3.944 4.315 1.00 0.00 C ATOM 460 CG1 ILE A 33 -1.343 5.317 4.479 1.00 0.00 C ATOM 461 CG2 ILE A 33 -0.758 3.158 5.616 1.00 0.00 C ATOM 462 CD1 ILE A 33 -1.993 5.831 3.214 1.00 0.00 C ATOM 0 H ILE A 33 0.130 4.546 1.917 1.00 0.00 H new ATOM 0 HA ILE A 33 1.309 4.712 4.588 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.234 3.391 3.550 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.094 5.260 5.267 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.590 6.033 4.808 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.799 3.056 5.924 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.325 2.169 5.467 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.200 3.685 6.390 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.437 6.808 3.404 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.242 5.920 2.429 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.770 5.136 2.896 1.00 0.00 H new ATOM 474 N LYS A 34 2.605 2.598 4.385 1.00 0.00 N ATOM 475 CA LYS A 34 3.329 1.333 4.392 1.00 0.00 C ATOM 476 C LYS A 34 2.526 0.250 5.106 1.00 0.00 C ATOM 477 O LYS A 34 2.146 0.408 6.267 1.00 0.00 O ATOM 478 CB LYS A 34 4.690 1.504 5.072 1.00 0.00 C ATOM 479 CG LYS A 34 5.508 0.226 5.128 1.00 0.00 C ATOM 480 CD LYS A 34 6.999 0.516 5.118 1.00 0.00 C ATOM 481 CE LYS A 34 7.813 -0.738 5.394 1.00 0.00 C ATOM 482 NZ LYS A 34 7.500 -1.827 4.427 1.00 0.00 N ATOM 0 H LYS A 34 3.081 3.359 4.870 1.00 0.00 H new ATOM 0 HA LYS A 34 3.482 1.026 3.358 1.00 0.00 H new ATOM 0 HB2 LYS A 34 5.259 2.266 4.540 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.536 1.871 6.087 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.251 -0.332 6.029 1.00 0.00 H new ATOM 0 HG3 LYS A 34 5.254 -0.407 4.278 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.284 0.930 4.151 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.229 1.272 5.868 1.00 0.00 H new ATOM 0 HE2 LYS A 34 8.875 -0.500 5.342 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.614 -1.084 6.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.188 -2.599 4.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.542 -2.188 4.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.551 -1.455 3.457 1.00 0.00 H new ATOM 496 N LEU A 35 2.272 -0.850 4.406 1.00 0.00 N ATOM 497 CA LEU A 35 1.516 -1.961 4.973 1.00 0.00 C ATOM 498 C LEU A 35 2.378 -2.774 5.933 1.00 0.00 C ATOM 499 O LEU A 35 3.250 -3.534 5.509 1.00 0.00 O ATOM 500 CB LEU A 35 0.983 -2.863 3.859 1.00 0.00 C ATOM 501 CG LEU A 35 -0.063 -2.241 2.934 1.00 0.00 C ATOM 502 CD1 LEU A 35 -0.481 -3.231 1.857 1.00 0.00 C ATOM 503 CD2 LEU A 35 -1.273 -1.777 3.732 1.00 0.00 C ATOM 0 H LEU A 35 2.579 -0.996 3.444 1.00 0.00 H new ATOM 0 HA LEU A 35 0.675 -1.548 5.531 1.00 0.00 H new ATOM 0 HB2 LEU A 35 1.826 -3.193 3.251 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.551 -3.754 4.315 1.00 0.00 H new ATOM 0 HG LEU A 35 0.382 -1.373 2.448 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.226 -2.770 1.208 1.00 0.00 H new ATOM 0 HD12 LEU A 35 0.390 -3.514 1.265 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -0.907 -4.119 2.324 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -2.007 -1.337 3.057 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -1.718 -2.629 4.247 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.962 -1.033 4.465 1.00 0.00 H new ATOM 515 N LEU A 36 2.129 -2.611 7.227 1.00 0.00 N ATOM 516 CA LEU A 36 2.882 -3.331 8.248 1.00 0.00 C ATOM 517 C LEU A 36 2.432 -4.786 8.331 1.00 0.00 C ATOM 518 O LEU A 36 1.293 -5.129 8.011 1.00 0.00 O ATOM 519 CB LEU A 36 2.710 -2.654 9.609 1.00 0.00 C ATOM 520 CG LEU A 36 3.215 -1.215 9.712 1.00 0.00 C ATOM 521 CD1 LEU A 36 2.655 -0.539 10.954 1.00 0.00 C ATOM 522 CD2 LEU A 36 4.737 -1.184 9.726 1.00 0.00 C ATOM 0 H LEU A 36 1.411 -1.986 7.595 1.00 0.00 H new ATOM 0 HA LEU A 36 3.936 -3.311 7.969 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.651 -2.665 9.867 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.227 -3.254 10.358 1.00 0.00 H new ATOM 0 HG LEU A 36 2.868 -0.665 8.837 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.026 0.484 11.010 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.566 -0.528 10.903 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.971 -1.088 11.841 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.079 -0.152 9.800 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.105 -1.750 10.582 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.118 -1.628 8.806 1.00 0.00 H new ATOM 534 N PRO A 37 3.345 -5.664 8.772 1.00 0.00 N ATOM 535 CA PRO A 37 3.065 -7.096 8.909 1.00 0.00 C ATOM 536 C PRO A 37 2.091 -7.390 10.046 1.00 0.00 C ATOM 537 O PRO A 37 2.475 -7.418 11.215 1.00 0.00 O ATOM 538 CB PRO A 37 4.438 -7.699 9.214 1.00 0.00 C ATOM 539 CG PRO A 37 5.213 -6.585 9.829 1.00 0.00 C ATOM 540 CD PRO A 37 4.722 -5.326 9.170 1.00 0.00 C ATOM 0 HA PRO A 37 2.593 -7.506 8.016 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.356 -8.547 9.894 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.921 -8.064 8.307 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.055 -6.548 10.907 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.283 -6.718 9.668 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.746 -4.478 9.855 1.00 0.00 H new ATOM 0 HD3 PRO A 37 5.335 -5.058 8.309 1.00 0.00 H new ATOM 548 N VAL A 38 0.828 -7.609 9.695 1.00 0.00 N ATOM 549 CA VAL A 38 -0.201 -7.902 10.685 1.00 0.00 C ATOM 550 C VAL A 38 -0.748 -9.314 10.509 1.00 0.00 C ATOM 551 O VAL A 38 -0.791 -9.839 9.397 1.00 0.00 O ATOM 552 CB VAL A 38 -1.366 -6.898 10.598 1.00 0.00 C ATOM 553 CG1 VAL A 38 -2.042 -6.980 9.238 1.00 0.00 C ATOM 554 CG2 VAL A 38 -2.368 -7.146 11.716 1.00 0.00 C ATOM 0 H VAL A 38 0.493 -7.589 8.732 1.00 0.00 H new ATOM 0 HA VAL A 38 0.270 -7.817 11.664 1.00 0.00 H new ATOM 0 HB VAL A 38 -0.964 -5.892 10.717 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -2.862 -6.263 9.196 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.318 -6.749 8.457 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -2.431 -7.987 9.085 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -3.184 -6.428 11.639 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.765 -8.157 11.631 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -1.873 -7.031 12.680 1.00 0.00 H new ATOM 564 N ALA A 39 -1.165 -9.923 11.613 1.00 0.00 N ATOM 565 CA ALA A 39 -1.712 -11.274 11.581 1.00 0.00 C ATOM 566 C ALA A 39 -3.186 -11.261 11.189 1.00 0.00 C ATOM 567 O ALA A 39 -3.591 -11.921 10.232 1.00 0.00 O ATOM 568 CB ALA A 39 -1.528 -11.951 12.931 1.00 0.00 C ATOM 0 H ALA A 39 -1.135 -9.502 12.542 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.168 -11.841 10.826 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -1.941 -12.959 12.892 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.466 -12.003 13.170 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -2.045 -11.376 13.700 1.00 0.00 H new ATOM 574 N THR A 40 -3.985 -10.506 11.937 1.00 0.00 N ATOM 575 CA THR A 40 -5.414 -10.408 11.669 1.00 0.00 C ATOM 576 C THR A 40 -5.822 -8.969 11.379 1.00 0.00 C ATOM 577 O THR A 40 -5.209 -8.026 11.881 1.00 0.00 O ATOM 578 CB THR A 40 -6.245 -10.937 12.854 1.00 0.00 C ATOM 579 OG1 THR A 40 -7.640 -10.890 12.533 1.00 0.00 O ATOM 580 CG2 THR A 40 -5.980 -10.118 14.108 1.00 0.00 C ATOM 0 H THR A 40 -3.666 -9.954 12.733 1.00 0.00 H new ATOM 0 HA THR A 40 -5.614 -11.023 10.791 1.00 0.00 H new ATOM 0 HB THR A 40 -5.951 -11.969 13.044 1.00 0.00 H new ATOM 0 HG1 THR A 40 -8.162 -11.229 13.290 1.00 0.00 H new ATOM 0 HG21 THR A 40 -6.577 -10.510 14.931 1.00 0.00 H new ATOM 0 HG22 THR A 40 -4.923 -10.179 14.366 1.00 0.00 H new ATOM 0 HG23 THR A 40 -6.250 -9.078 13.927 1.00 0.00 H new ATOM 588 N LEU A 41 -6.861 -8.805 10.567 1.00 0.00 N ATOM 589 CA LEU A 41 -7.352 -7.479 10.210 1.00 0.00 C ATOM 590 C LEU A 41 -8.862 -7.497 9.993 1.00 0.00 C ATOM 591 O LEU A 41 -9.477 -8.561 9.941 1.00 0.00 O ATOM 592 CB LEU A 41 -6.649 -6.976 8.948 1.00 0.00 C ATOM 593 CG LEU A 41 -5.356 -6.189 9.168 1.00 0.00 C ATOM 594 CD1 LEU A 41 -4.704 -5.852 7.836 1.00 0.00 C ATOM 595 CD2 LEU A 41 -5.631 -4.923 9.965 1.00 0.00 C ATOM 0 H LEU A 41 -7.380 -9.574 10.143 1.00 0.00 H new ATOM 0 HA LEU A 41 -7.131 -6.802 11.035 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -6.425 -7.834 8.315 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -7.345 -6.345 8.395 1.00 0.00 H new ATOM 0 HG LEU A 41 -4.667 -6.811 9.740 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -3.785 -5.292 8.012 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.471 -6.773 7.302 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.388 -5.249 7.238 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.700 -4.376 10.112 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.338 -4.297 9.421 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.053 -5.188 10.935 1.00 0.00 H new ATOM 607 N GLU A 42 -9.450 -6.312 9.864 1.00 0.00 N ATOM 608 CA GLU A 42 -10.888 -6.194 9.650 1.00 0.00 C ATOM 609 C GLU A 42 -11.227 -6.289 8.165 1.00 0.00 C ATOM 610 O GLU A 42 -10.409 -5.988 7.295 1.00 0.00 O ATOM 611 CB GLU A 42 -11.403 -4.870 10.218 1.00 0.00 C ATOM 612 CG GLU A 42 -11.840 -4.959 11.670 1.00 0.00 C ATOM 613 CD GLU A 42 -10.674 -4.876 12.637 1.00 0.00 C ATOM 614 OE1 GLU A 42 -9.904 -5.856 12.722 1.00 0.00 O ATOM 615 OE2 GLU A 42 -10.532 -3.833 13.307 1.00 0.00 O ATOM 0 H GLU A 42 -8.954 -5.422 9.904 1.00 0.00 H new ATOM 0 HA GLU A 42 -11.376 -7.019 10.170 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -10.620 -4.117 10.129 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -12.244 -4.528 9.615 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -12.543 -4.154 11.884 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -12.372 -5.897 11.828 1.00 0.00 H new ATOM 622 N PRO A 43 -12.462 -6.719 7.867 1.00 0.00 N ATOM 623 CA PRO A 43 -12.938 -6.864 6.488 1.00 0.00 C ATOM 624 C PRO A 43 -13.134 -5.519 5.798 1.00 0.00 C ATOM 625 O PRO A 43 -14.213 -4.932 5.854 1.00 0.00 O ATOM 626 CB PRO A 43 -14.281 -7.582 6.650 1.00 0.00 C ATOM 627 CG PRO A 43 -14.736 -7.227 8.024 1.00 0.00 C ATOM 628 CD PRO A 43 -13.489 -7.095 8.853 1.00 0.00 C ATOM 0 HA PRO A 43 -12.223 -7.402 5.865 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -14.999 -7.254 5.898 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -14.170 -8.660 6.536 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -15.302 -6.295 8.019 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -15.393 -7.997 8.428 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -13.600 -6.336 9.627 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -13.240 -8.029 9.356 1.00 0.00 H new ATOM 636 N GLY A 44 -12.081 -5.035 5.145 1.00 0.00 N ATOM 637 CA GLY A 44 -12.158 -3.762 4.452 1.00 0.00 C ATOM 638 C GLY A 44 -11.287 -2.700 5.092 1.00 0.00 C ATOM 639 O GLY A 44 -11.391 -1.519 4.760 1.00 0.00 O ATOM 0 H GLY A 44 -11.176 -5.502 5.084 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -11.856 -3.898 3.414 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -13.193 -3.420 4.440 1.00 0.00 H new ATOM 643 N TRP A 45 -10.428 -3.119 6.014 1.00 0.00 N ATOM 644 CA TRP A 45 -9.536 -2.194 6.704 1.00 0.00 C ATOM 645 C TRP A 45 -8.077 -2.525 6.414 1.00 0.00 C ATOM 646 O TRP A 45 -7.762 -3.616 5.940 1.00 0.00 O ATOM 647 CB TRP A 45 -9.791 -2.236 8.212 1.00 0.00 C ATOM 648 CG TRP A 45 -11.116 -1.657 8.607 1.00 0.00 C ATOM 649 CD1 TRP A 45 -12.339 -2.253 8.487 1.00 0.00 C ATOM 650 CD2 TRP A 45 -11.351 -0.367 9.183 1.00 0.00 C ATOM 651 NE1 TRP A 45 -13.320 -1.411 8.954 1.00 0.00 N ATOM 652 CE2 TRP A 45 -12.739 -0.248 9.387 1.00 0.00 C ATOM 653 CE3 TRP A 45 -10.522 0.698 9.547 1.00 0.00 C ATOM 654 CZ2 TRP A 45 -13.315 0.893 9.938 1.00 0.00 C ATOM 655 CZ3 TRP A 45 -11.096 1.830 10.094 1.00 0.00 C ATOM 656 CH2 TRP A 45 -12.481 1.921 10.286 1.00 0.00 C ATOM 0 H TRP A 45 -10.330 -4.093 6.301 1.00 0.00 H new ATOM 0 HA TRP A 45 -9.741 -1.189 6.335 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -9.738 -3.270 8.553 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -8.997 -1.691 8.723 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -12.510 -3.240 8.084 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -14.318 -1.618 8.975 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -9.453 0.637 9.404 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -14.382 0.965 10.086 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -10.466 2.659 10.379 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -12.898 2.819 10.717 1.00 0.00 H new ATOM 667 N GLN A 46 -7.191 -1.577 6.701 1.00 0.00 N ATOM 668 CA GLN A 46 -5.764 -1.770 6.469 1.00 0.00 C ATOM 669 C GLN A 46 -4.943 -1.188 7.615 1.00 0.00 C ATOM 670 O GLN A 46 -5.258 -0.119 8.138 1.00 0.00 O ATOM 671 CB GLN A 46 -5.348 -1.123 5.147 1.00 0.00 C ATOM 672 CG GLN A 46 -5.690 -1.960 3.926 1.00 0.00 C ATOM 673 CD GLN A 46 -4.794 -3.174 3.781 1.00 0.00 C ATOM 674 OE1 GLN A 46 -4.182 -3.627 4.748 1.00 0.00 O ATOM 675 NE2 GLN A 46 -4.713 -3.709 2.568 1.00 0.00 N ATOM 0 H GLN A 46 -7.436 -0.668 7.094 1.00 0.00 H new ATOM 0 HA GLN A 46 -5.572 -2.842 6.416 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -5.834 -0.151 5.059 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -4.273 -0.941 5.163 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -6.728 -2.285 3.992 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -5.606 -1.342 3.032 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -5.238 -3.301 1.794 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -4.126 -4.528 2.410 1.00 0.00 H new ATOM 684 N PHE A 47 -3.888 -1.898 8.001 1.00 0.00 N ATOM 685 CA PHE A 47 -3.021 -1.453 9.086 1.00 0.00 C ATOM 686 C PHE A 47 -1.616 -1.155 8.572 1.00 0.00 C ATOM 687 O PHE A 47 -0.976 -2.005 7.954 1.00 0.00 O ATOM 688 CB PHE A 47 -2.960 -2.514 10.186 1.00 0.00 C ATOM 689 CG PHE A 47 -2.132 -2.103 11.370 1.00 0.00 C ATOM 690 CD1 PHE A 47 -2.400 -0.921 12.043 1.00 0.00 C ATOM 691 CD2 PHE A 47 -1.086 -2.897 11.810 1.00 0.00 C ATOM 692 CE1 PHE A 47 -1.639 -0.540 13.132 1.00 0.00 C ATOM 693 CE2 PHE A 47 -0.322 -2.522 12.899 1.00 0.00 C ATOM 694 CZ PHE A 47 -0.600 -1.342 13.561 1.00 0.00 C ATOM 0 H PHE A 47 -3.613 -2.785 7.578 1.00 0.00 H new ATOM 0 HA PHE A 47 -3.440 -0.535 9.499 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -3.973 -2.737 10.521 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -2.552 -3.435 9.769 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -3.213 -0.291 11.713 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -0.865 -3.821 11.296 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -1.857 0.384 13.647 1.00 0.00 H new ATOM 0 HE2 PHE A 47 0.491 -3.150 13.232 1.00 0.00 H new ATOM 0 HZ PHE A 47 -0.006 -1.047 14.413 1.00 0.00 H new ATOM 704 N GLY A 48 -1.142 0.060 8.833 1.00 0.00 N ATOM 705 CA GLY A 48 0.184 0.449 8.390 1.00 0.00 C ATOM 706 C GLY A 48 0.640 1.758 9.004 1.00 0.00 C ATOM 707 O GLY A 48 -0.068 2.347 9.821 1.00 0.00 O ATOM 0 H GLY A 48 -1.652 0.781 9.343 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.895 -0.336 8.647 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.189 0.540 7.304 1.00 0.00 H new ATOM 711 N SER A 49 1.825 2.213 8.613 1.00 0.00 N ATOM 712 CA SER A 49 2.377 3.458 9.135 1.00 0.00 C ATOM 713 C SER A 49 2.785 4.390 7.998 1.00 0.00 C ATOM 714 O SER A 49 3.436 3.973 7.041 1.00 0.00 O ATOM 715 CB SER A 49 3.583 3.169 10.031 1.00 0.00 C ATOM 716 OG SER A 49 4.694 2.733 9.266 1.00 0.00 O ATOM 0 H SER A 49 2.422 1.738 7.936 1.00 0.00 H new ATOM 0 HA SER A 49 1.604 3.950 9.725 1.00 0.00 H new ATOM 0 HB2 SER A 49 3.850 4.068 10.587 1.00 0.00 H new ATOM 0 HB3 SER A 49 3.321 2.406 10.764 1.00 0.00 H new ATOM 0 HG SER A 49 5.452 2.557 9.861 1.00 0.00 H new ATOM 722 N ALA A 50 2.396 5.656 8.112 1.00 0.00 N ATOM 723 CA ALA A 50 2.721 6.649 7.096 1.00 0.00 C ATOM 724 C ALA A 50 3.943 7.468 7.500 1.00 0.00 C ATOM 725 O ALA A 50 3.910 8.697 7.488 1.00 0.00 O ATOM 726 CB ALA A 50 1.530 7.562 6.849 1.00 0.00 C ATOM 0 H ALA A 50 1.856 6.018 8.898 1.00 0.00 H new ATOM 0 HA ALA A 50 2.958 6.122 6.172 1.00 0.00 H new ATOM 0 HB1 ALA A 50 1.788 8.298 6.088 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.682 6.969 6.508 1.00 0.00 H new ATOM 0 HB3 ALA A 50 1.266 8.074 7.774 1.00 0.00 H new ATOM 732 N GLY A 51 5.021 6.777 7.859 1.00 0.00 N ATOM 733 CA GLY A 51 6.237 7.457 8.263 1.00 0.00 C ATOM 734 C GLY A 51 5.973 8.592 9.231 1.00 0.00 C ATOM 735 O GLY A 51 6.222 9.755 8.918 1.00 0.00 O ATOM 0 H GLY A 51 5.073 5.759 7.877 1.00 0.00 H new ATOM 0 HA2 GLY A 51 6.914 6.739 8.726 1.00 0.00 H new ATOM 0 HA3 GLY A 51 6.742 7.847 7.379 1.00 0.00 H new ATOM 739 N GLY A 52 5.463 8.254 10.412 1.00 0.00 N ATOM 740 CA GLY A 52 5.171 9.266 11.411 1.00 0.00 C ATOM 741 C GLY A 52 3.996 8.889 12.291 1.00 0.00 C ATOM 742 O GLY A 52 4.091 8.935 13.518 1.00 0.00 O ATOM 0 H GLY A 52 5.247 7.298 10.694 1.00 0.00 H new ATOM 0 HA2 GLY A 52 6.052 9.422 12.034 1.00 0.00 H new ATOM 0 HA3 GLY A 52 4.960 10.213 10.914 1.00 0.00 H new ATOM 746 N ARG A 53 2.884 8.518 11.664 1.00 0.00 N ATOM 747 CA ARG A 53 1.685 8.135 12.398 1.00 0.00 C ATOM 748 C ARG A 53 1.323 6.678 12.127 1.00 0.00 C ATOM 749 O ARG A 53 1.783 6.085 11.152 1.00 0.00 O ATOM 750 CB ARG A 53 0.514 9.042 12.014 1.00 0.00 C ATOM 751 CG ARG A 53 0.418 10.303 12.857 1.00 0.00 C ATOM 752 CD ARG A 53 -0.088 9.999 14.258 1.00 0.00 C ATOM 753 NE ARG A 53 1.001 9.672 15.175 1.00 0.00 N ATOM 754 CZ ARG A 53 0.819 9.385 16.459 1.00 0.00 C ATOM 755 NH1 ARG A 53 -0.402 9.384 16.976 1.00 0.00 N ATOM 756 NH2 ARG A 53 1.861 9.097 17.230 1.00 0.00 N ATOM 0 H ARG A 53 2.789 8.475 10.649 1.00 0.00 H new ATOM 0 HA ARG A 53 1.890 8.249 13.462 1.00 0.00 H new ATOM 0 HB2 ARG A 53 0.612 9.323 10.965 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -0.415 8.481 12.108 1.00 0.00 H new ATOM 0 HG2 ARG A 53 1.398 10.777 12.918 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -0.251 11.015 12.374 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -0.637 10.860 14.640 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -0.790 9.166 14.217 1.00 0.00 H new ATOM 0 HE ARG A 53 1.953 9.664 14.809 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -1.205 9.604 16.387 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -0.538 9.163 17.962 1.00 0.00 H new ATOM 0 HH21 ARG A 53 2.802 9.096 16.836 1.00 0.00 H new ATOM 0 HH22 ARG A 53 1.720 8.877 18.216 1.00 0.00 H new ATOM 770 N SER A 54 0.496 6.107 12.998 1.00 0.00 N ATOM 771 CA SER A 54 0.076 4.718 12.855 1.00 0.00 C ATOM 772 C SER A 54 -1.431 4.583 13.048 1.00 0.00 C ATOM 773 O SER A 54 -2.103 5.531 13.451 1.00 0.00 O ATOM 774 CB SER A 54 0.812 3.834 13.863 1.00 0.00 C ATOM 775 OG SER A 54 0.322 4.042 15.177 1.00 0.00 O ATOM 0 H SER A 54 0.104 6.585 13.809 1.00 0.00 H new ATOM 0 HA SER A 54 0.326 4.391 11.846 1.00 0.00 H new ATOM 0 HB2 SER A 54 0.692 2.786 13.588 1.00 0.00 H new ATOM 0 HB3 SER A 54 1.880 4.052 13.831 1.00 0.00 H new ATOM 0 HG SER A 54 0.807 3.464 15.802 1.00 0.00 H new ATOM 781 N GLY A 55 -1.955 3.396 12.757 1.00 0.00 N ATOM 782 CA GLY A 55 -3.379 3.158 12.904 1.00 0.00 C ATOM 783 C GLY A 55 -3.989 2.510 11.677 1.00 0.00 C ATOM 784 O GLY A 55 -3.363 2.459 10.617 1.00 0.00 O ATOM 0 H GLY A 55 -1.419 2.595 12.422 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -3.550 2.520 13.771 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -3.884 4.104 13.100 1.00 0.00 H new ATOM 788 N LEU A 56 -5.211 2.011 11.820 1.00 0.00 N ATOM 789 CA LEU A 56 -5.906 1.360 10.714 1.00 0.00 C ATOM 790 C LEU A 56 -6.585 2.389 9.816 1.00 0.00 C ATOM 791 O LEU A 56 -6.882 3.504 10.247 1.00 0.00 O ATOM 792 CB LEU A 56 -6.942 0.370 11.249 1.00 0.00 C ATOM 793 CG LEU A 56 -6.449 -1.060 11.476 1.00 0.00 C ATOM 794 CD1 LEU A 56 -5.477 -1.110 12.644 1.00 0.00 C ATOM 795 CD2 LEU A 56 -7.624 -1.997 11.716 1.00 0.00 C ATOM 0 H LEU A 56 -5.742 2.044 12.690 1.00 0.00 H new ATOM 0 HA LEU A 56 -5.168 0.819 10.122 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -7.328 0.754 12.193 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -7.779 0.338 10.551 1.00 0.00 H new ATOM 0 HG LEU A 56 -5.924 -1.390 10.579 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -5.137 -2.135 12.791 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -4.620 -0.470 12.432 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -5.976 -0.761 13.548 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -7.255 -3.010 11.876 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -8.177 -1.669 12.596 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -8.283 -1.984 10.848 1.00 0.00 H new ATOM 807 N PHE A 57 -6.831 2.007 8.568 1.00 0.00 N ATOM 808 CA PHE A 57 -7.477 2.896 7.609 1.00 0.00 C ATOM 809 C PHE A 57 -8.231 2.098 6.549 1.00 0.00 C ATOM 810 O PHE A 57 -7.890 0.958 6.236 1.00 0.00 O ATOM 811 CB PHE A 57 -6.439 3.800 6.940 1.00 0.00 C ATOM 812 CG PHE A 57 -5.442 3.051 6.104 1.00 0.00 C ATOM 813 CD1 PHE A 57 -4.370 2.402 6.696 1.00 0.00 C ATOM 814 CD2 PHE A 57 -5.576 2.996 4.726 1.00 0.00 C ATOM 815 CE1 PHE A 57 -3.450 1.713 5.928 1.00 0.00 C ATOM 816 CE2 PHE A 57 -4.659 2.308 3.953 1.00 0.00 C ATOM 817 CZ PHE A 57 -3.596 1.665 4.555 1.00 0.00 C ATOM 0 H PHE A 57 -6.593 1.087 8.196 1.00 0.00 H new ATOM 0 HA PHE A 57 -8.193 3.514 8.150 1.00 0.00 H new ATOM 0 HB2 PHE A 57 -6.953 4.528 6.313 1.00 0.00 H new ATOM 0 HB3 PHE A 57 -5.908 4.361 7.709 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -4.252 2.435 7.769 1.00 0.00 H new ATOM 0 HD2 PHE A 57 -6.406 3.496 4.250 1.00 0.00 H new ATOM 0 HE1 PHE A 57 -2.618 1.213 6.401 1.00 0.00 H new ATOM 0 HE2 PHE A 57 -4.774 2.274 2.880 1.00 0.00 H new ATOM 0 HZ PHE A 57 -2.880 1.125 3.954 1.00 0.00 H new ATOM 827 N PRO A 58 -9.282 2.711 5.984 1.00 0.00 N ATOM 828 CA PRO A 58 -10.106 2.077 4.952 1.00 0.00 C ATOM 829 C PRO A 58 -9.362 1.922 3.630 1.00 0.00 C ATOM 830 O PRO A 58 -8.767 2.874 3.126 1.00 0.00 O ATOM 831 CB PRO A 58 -11.282 3.045 4.793 1.00 0.00 C ATOM 832 CG PRO A 58 -10.746 4.366 5.228 1.00 0.00 C ATOM 833 CD PRO A 58 -9.745 4.071 6.310 1.00 0.00 C ATOM 0 HA PRO A 58 -10.402 1.066 5.231 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -11.630 3.079 3.761 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -12.131 2.741 5.405 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -10.277 4.890 4.395 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -11.545 5.008 5.600 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -8.924 4.788 6.304 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -10.199 4.115 7.300 1.00 0.00 H new ATOM 841 N ALA A 59 -9.401 0.715 3.073 1.00 0.00 N ATOM 842 CA ALA A 59 -8.732 0.436 1.808 1.00 0.00 C ATOM 843 C ALA A 59 -9.618 0.809 0.625 1.00 0.00 C ATOM 844 O ALA A 59 -9.409 0.335 -0.492 1.00 0.00 O ATOM 845 CB ALA A 59 -8.336 -1.031 1.733 1.00 0.00 C ATOM 0 H ALA A 59 -9.889 -0.084 3.478 1.00 0.00 H new ATOM 0 HA ALA A 59 -7.830 1.047 1.759 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -7.838 -1.225 0.783 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -7.658 -1.267 2.553 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -9.228 -1.653 1.808 1.00 0.00 H new ATOM 851 N ASP A 60 -10.607 1.659 0.877 1.00 0.00 N ATOM 852 CA ASP A 60 -11.526 2.095 -0.169 1.00 0.00 C ATOM 853 C ASP A 60 -11.155 3.486 -0.672 1.00 0.00 C ATOM 854 O ASP A 60 -11.311 3.791 -1.855 1.00 0.00 O ATOM 855 CB ASP A 60 -12.963 2.094 0.353 1.00 0.00 C ATOM 856 CG ASP A 60 -13.577 0.708 0.358 1.00 0.00 C ATOM 857 OD1 ASP A 60 -13.895 0.196 -0.736 1.00 0.00 O ATOM 858 OD2 ASP A 60 -13.740 0.135 1.456 1.00 0.00 O ATOM 0 H ASP A 60 -10.793 2.060 1.796 1.00 0.00 H new ATOM 0 HA ASP A 60 -11.450 1.395 -1.001 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -12.979 2.499 1.365 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -13.571 2.755 -0.264 1.00 0.00 H new ATOM 863 N ILE A 61 -10.664 4.326 0.233 1.00 0.00 N ATOM 864 CA ILE A 61 -10.271 5.684 -0.119 1.00 0.00 C ATOM 865 C ILE A 61 -8.834 5.726 -0.630 1.00 0.00 C ATOM 866 O ILE A 61 -8.356 6.765 -1.086 1.00 0.00 O ATOM 867 CB ILE A 61 -10.405 6.639 1.082 1.00 0.00 C ATOM 868 CG1 ILE A 61 -9.183 6.519 1.995 1.00 0.00 C ATOM 869 CG2 ILE A 61 -11.681 6.342 1.854 1.00 0.00 C ATOM 870 CD1 ILE A 61 -9.218 7.461 3.178 1.00 0.00 C ATOM 0 H ILE A 61 -10.529 4.089 1.216 1.00 0.00 H new ATOM 0 HA ILE A 61 -10.945 6.012 -0.910 1.00 0.00 H new ATOM 0 HB ILE A 61 -10.458 7.662 0.710 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -9.111 5.494 2.359 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -8.283 6.714 1.412 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -11.762 7.025 2.700 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -12.542 6.473 1.198 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -11.655 5.315 2.218 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -8.321 7.321 3.781 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -9.259 8.490 2.822 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -10.099 7.251 3.784 1.00 0.00 H new ATOM 882 N VAL A 62 -8.151 4.589 -0.551 1.00 0.00 N ATOM 883 CA VAL A 62 -6.769 4.494 -1.008 1.00 0.00 C ATOM 884 C VAL A 62 -6.672 3.694 -2.302 1.00 0.00 C ATOM 885 O VAL A 62 -7.665 3.145 -2.779 1.00 0.00 O ATOM 886 CB VAL A 62 -5.870 3.839 0.057 1.00 0.00 C ATOM 887 CG1 VAL A 62 -6.013 4.555 1.391 1.00 0.00 C ATOM 888 CG2 VAL A 62 -6.201 2.361 0.197 1.00 0.00 C ATOM 0 H VAL A 62 -8.532 3.721 -0.175 1.00 0.00 H new ATOM 0 HA VAL A 62 -6.424 5.512 -1.188 1.00 0.00 H new ATOM 0 HB VAL A 62 -4.832 3.927 -0.265 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -5.370 4.078 2.131 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -5.722 5.599 1.277 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -7.050 4.502 1.723 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -5.556 1.914 0.954 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -7.243 2.248 0.496 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -6.041 1.860 -0.758 1.00 0.00 H new ATOM 898 N GLN A 63 -5.469 3.631 -2.863 1.00 0.00 N ATOM 899 CA GLN A 63 -5.243 2.898 -4.103 1.00 0.00 C ATOM 900 C GLN A 63 -3.856 2.263 -4.114 1.00 0.00 C ATOM 901 O GLN A 63 -2.917 2.754 -3.487 1.00 0.00 O ATOM 902 CB GLN A 63 -5.401 3.827 -5.307 1.00 0.00 C ATOM 903 CG GLN A 63 -4.197 4.724 -5.546 1.00 0.00 C ATOM 904 CD GLN A 63 -4.203 5.355 -6.924 1.00 0.00 C ATOM 905 OE1 GLN A 63 -5.225 5.364 -7.611 1.00 0.00 O ATOM 906 NE2 GLN A 63 -3.059 5.886 -7.337 1.00 0.00 N ATOM 0 H GLN A 63 -4.637 4.078 -2.479 1.00 0.00 H new ATOM 0 HA GLN A 63 -5.987 2.104 -4.167 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -5.578 3.226 -6.199 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -6.284 4.449 -5.162 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -4.179 5.510 -4.791 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -3.284 4.141 -5.422 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -2.236 5.856 -6.735 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -3.003 6.324 -8.257 1.00 0.00 H new ATOM 915 N PRO A 64 -3.722 1.145 -4.843 1.00 0.00 N ATOM 916 CA PRO A 64 -2.453 0.420 -4.954 1.00 0.00 C ATOM 917 C PRO A 64 -1.414 1.189 -5.763 1.00 0.00 C ATOM 918 O PRO A 64 -1.745 1.855 -6.743 1.00 0.00 O ATOM 919 CB PRO A 64 -2.844 -0.871 -5.677 1.00 0.00 C ATOM 920 CG PRO A 64 -4.071 -0.519 -6.445 1.00 0.00 C ATOM 921 CD PRO A 64 -4.798 0.504 -5.616 1.00 0.00 C ATOM 0 HA PRO A 64 -1.991 0.257 -3.980 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -2.047 -1.211 -6.338 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -3.037 -1.678 -4.970 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -3.816 -0.117 -7.426 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -4.692 -1.399 -6.613 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -5.328 1.224 -6.240 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -5.539 0.040 -4.965 1.00 0.00 H new ATOM 929 N ALA A 65 -0.156 1.093 -5.346 1.00 0.00 N ATOM 930 CA ALA A 65 0.932 1.777 -6.033 1.00 0.00 C ATOM 931 C ALA A 65 2.211 0.948 -5.999 1.00 0.00 C ATOM 932 O ALA A 65 2.331 0.006 -5.218 1.00 0.00 O ATOM 933 CB ALA A 65 1.171 3.146 -5.412 1.00 0.00 C ATOM 0 H ALA A 65 0.135 0.547 -4.535 1.00 0.00 H new ATOM 0 HA ALA A 65 0.644 1.909 -7.076 1.00 0.00 H new ATOM 0 HB1 ALA A 65 1.986 3.646 -5.935 1.00 0.00 H new ATOM 0 HB2 ALA A 65 0.265 3.746 -5.495 1.00 0.00 H new ATOM 0 HB3 ALA A 65 1.433 3.028 -4.361 1.00 0.00 H new ATOM 939 N ALA A 66 3.165 1.306 -6.853 1.00 0.00 N ATOM 940 CA ALA A 66 4.436 0.595 -6.919 1.00 0.00 C ATOM 941 C ALA A 66 5.361 1.017 -5.782 1.00 0.00 C ATOM 942 O ALA A 66 5.585 2.206 -5.560 1.00 0.00 O ATOM 943 CB ALA A 66 5.106 0.837 -8.263 1.00 0.00 C ATOM 0 H ALA A 66 3.082 2.083 -7.508 1.00 0.00 H new ATOM 0 HA ALA A 66 4.234 -0.471 -6.812 1.00 0.00 H new ATOM 0 HB1 ALA A 66 6.054 0.300 -8.299 1.00 0.00 H new ATOM 0 HB2 ALA A 66 4.457 0.480 -9.063 1.00 0.00 H new ATOM 0 HB3 ALA A 66 5.288 1.904 -8.392 1.00 0.00 H new ATOM 949 N ALA A 67 5.894 0.034 -5.064 1.00 0.00 N ATOM 950 CA ALA A 67 6.795 0.303 -3.950 1.00 0.00 C ATOM 951 C ALA A 67 8.001 1.119 -4.404 1.00 0.00 C ATOM 952 O ALA A 67 8.513 0.951 -5.511 1.00 0.00 O ATOM 953 CB ALA A 67 7.249 -1.001 -3.311 1.00 0.00 C ATOM 0 H ALA A 67 5.717 -0.956 -5.234 1.00 0.00 H new ATOM 0 HA ALA A 67 6.251 0.888 -3.209 1.00 0.00 H new ATOM 0 HB1 ALA A 67 7.921 -0.785 -2.481 1.00 0.00 H new ATOM 0 HB2 ALA A 67 6.381 -1.547 -2.942 1.00 0.00 H new ATOM 0 HB3 ALA A 67 7.771 -1.607 -4.052 1.00 0.00 H new