USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 479 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 20 SER OG : rot 180:sc= 0.16 USER MOD Set 1.2: A 21 SER OG : rot 180:sc= 0.0462 USER MOD Single : A 9 SER OG : rot 29:sc= 0.0139 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot -171:sc= -1.37 USER MOD Single : A 22 CYS SG : rot -163:sc= 0.877 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 99:sc= 1.24 USER MOD Single : A 29 GLN : amide:sc= -0.0524 K(o=-0.052,f=-2.8!) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.107 USER MOD Single : A 33 THR OG1 : rot 170:sc= -0.012 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.216 X(o=-0.22,f=-0.042) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl 168:sc= -1.11 (180deg=-1.71) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0933) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=-0.06) USER MOD Single : A 56 HIS : no HD1:sc= -0.155 X(o=-0.15,f=-0.015) USER MOD Single : A 60 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.117) USER MOD Single : A 65 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 96 N SER A 9 9.842 -0.797 -0.436 1.00 0.00 N ATOM 97 CA SER A 9 8.853 -1.622 -1.123 1.00 0.00 C ATOM 98 C SER A 9 7.618 -1.704 -0.219 1.00 0.00 C ATOM 99 O SER A 9 7.716 -1.346 0.962 1.00 0.00 O ATOM 100 CB SER A 9 9.466 -3.004 -1.377 1.00 0.00 C ATOM 101 OG SER A 9 10.556 -2.947 -2.279 1.00 0.00 O ATOM 0 HA SER A 9 8.561 -1.203 -2.086 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.801 -3.431 -0.431 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.702 -3.671 -1.775 1.00 0.00 H new ATOM 0 HG SER A 9 10.996 -2.074 -2.206 1.00 0.00 H new ATOM 107 N ILE A 10 6.463 -2.182 -0.719 1.00 0.00 N ATOM 108 CA ILE A 10 5.241 -2.268 0.103 1.00 0.00 C ATOM 109 C ILE A 10 5.465 -2.992 1.405 1.00 0.00 C ATOM 110 O ILE A 10 4.815 -2.647 2.381 1.00 0.00 O ATOM 111 CB ILE A 10 4.048 -2.869 -0.669 1.00 0.00 C ATOM 112 CG1 ILE A 10 3.244 -1.716 -1.267 1.00 0.00 C ATOM 113 CG2 ILE A 10 3.098 -3.830 0.076 1.00 0.00 C ATOM 114 CD1 ILE A 10 2.411 -0.929 -0.263 1.00 0.00 C ATOM 0 H ILE A 10 6.350 -2.511 -1.678 1.00 0.00 H new ATOM 0 HA ILE A 10 4.982 -1.238 0.348 1.00 0.00 H new ATOM 0 HB ILE A 10 4.510 -3.522 -1.410 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.932 -1.031 -1.763 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.581 -2.114 -2.035 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.313 -4.165 -0.603 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.660 -4.692 0.434 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.648 -3.313 0.924 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.876 -0.132 -0.779 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.694 -1.595 0.217 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.066 -0.496 0.493 1.00 0.00 H new ATOM 126 N VAL A 11 6.373 -3.954 1.421 1.00 0.00 N ATOM 127 CA VAL A 11 6.676 -4.705 2.630 1.00 0.00 C ATOM 128 C VAL A 11 6.996 -3.756 3.789 1.00 0.00 C ATOM 129 O VAL A 11 6.407 -3.859 4.863 1.00 0.00 O ATOM 130 CB VAL A 11 7.796 -5.713 2.364 1.00 0.00 C ATOM 131 CG1 VAL A 11 7.189 -6.941 1.683 1.00 0.00 C ATOM 132 CG2 VAL A 11 8.947 -5.213 1.481 1.00 0.00 C ATOM 0 H VAL A 11 6.917 -4.235 0.605 1.00 0.00 H new ATOM 0 HA VAL A 11 5.797 -5.277 2.928 1.00 0.00 H new ATOM 0 HB VAL A 11 8.233 -5.923 3.340 1.00 0.00 H new ATOM 0 HG11 VAL A 11 7.973 -7.672 1.485 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.436 -7.384 2.335 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.725 -6.643 0.743 1.00 0.00 H new ATOM 0 HG21 VAL A 11 9.683 -6.007 1.359 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.558 -4.925 0.504 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.419 -4.351 1.952 1.00 0.00 H new ATOM 142 N SER A 12 7.879 -2.784 3.566 1.00 0.00 N ATOM 143 CA SER A 12 8.258 -1.805 4.568 1.00 0.00 C ATOM 144 C SER A 12 7.059 -0.936 4.933 1.00 0.00 C ATOM 145 O SER A 12 6.863 -0.636 6.112 1.00 0.00 O ATOM 146 CB SER A 12 9.378 -0.946 3.997 1.00 0.00 C ATOM 147 OG SER A 12 10.514 -1.753 3.792 1.00 0.00 O ATOM 0 H SER A 12 8.354 -2.658 2.672 1.00 0.00 H new ATOM 0 HA SER A 12 8.599 -2.308 5.473 1.00 0.00 H new ATOM 0 HB2 SER A 12 9.063 -0.493 3.057 1.00 0.00 H new ATOM 0 HB3 SER A 12 9.614 -0.131 4.681 1.00 0.00 H new ATOM 0 HG SER A 12 11.240 -1.208 3.423 1.00 0.00 H new ATOM 153 N PHE A 13 6.250 -0.512 3.953 1.00 0.00 N ATOM 154 CA PHE A 13 5.094 0.309 4.289 1.00 0.00 C ATOM 155 C PHE A 13 4.117 -0.505 5.145 1.00 0.00 C ATOM 156 O PHE A 13 3.631 -0.032 6.167 1.00 0.00 O ATOM 157 CB PHE A 13 4.437 0.867 3.027 1.00 0.00 C ATOM 158 CG PHE A 13 3.196 1.709 3.309 1.00 0.00 C ATOM 159 CD1 PHE A 13 1.993 1.465 2.617 1.00 0.00 C ATOM 160 CD2 PHE A 13 3.234 2.735 4.277 1.00 0.00 C ATOM 161 CE1 PHE A 13 0.849 2.235 2.887 1.00 0.00 C ATOM 162 CE2 PHE A 13 2.083 3.489 4.563 1.00 0.00 C ATOM 163 CZ PHE A 13 0.891 3.233 3.869 1.00 0.00 C ATOM 0 H PHE A 13 6.371 -0.717 2.961 1.00 0.00 H new ATOM 0 HA PHE A 13 5.417 1.169 4.876 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.163 1.474 2.487 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.164 0.039 2.373 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.950 0.682 1.875 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.155 2.942 4.802 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.063 2.057 2.337 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.116 4.263 5.315 1.00 0.00 H new ATOM 0 HZ PHE A 13 0.004 3.807 4.092 1.00 0.00 H new ATOM 173 N PHE A 14 3.856 -1.758 4.785 1.00 0.00 N ATOM 174 CA PHE A 14 2.956 -2.637 5.516 1.00 0.00 C ATOM 175 C PHE A 14 3.484 -2.918 6.920 1.00 0.00 C ATOM 176 O PHE A 14 2.679 -2.959 7.860 1.00 0.00 O ATOM 177 CB PHE A 14 2.720 -3.900 4.694 1.00 0.00 C ATOM 178 CG PHE A 14 1.607 -3.764 3.664 1.00 0.00 C ATOM 179 CD1 PHE A 14 0.850 -4.896 3.329 1.00 0.00 C ATOM 180 CD2 PHE A 14 1.303 -2.537 3.036 1.00 0.00 C ATOM 181 CE1 PHE A 14 -0.148 -4.839 2.347 1.00 0.00 C ATOM 182 CE2 PHE A 14 0.296 -2.469 2.063 1.00 0.00 C ATOM 183 CZ PHE A 14 -0.410 -3.626 1.695 1.00 0.00 C ATOM 0 H PHE A 14 4.272 -2.196 3.963 1.00 0.00 H new ATOM 0 HA PHE A 14 1.991 -2.151 5.661 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.645 -4.168 4.183 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.480 -4.722 5.369 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.040 -5.830 3.838 1.00 0.00 H new ATOM 0 HD2 PHE A 14 1.849 -1.645 3.307 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.712 -5.725 2.094 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.062 -1.524 1.595 1.00 0.00 H new ATOM 0 HZ PHE A 14 -1.153 -3.581 0.912 1.00 0.00 H new ATOM 193 N ALA A 15 4.804 -3.059 7.076 1.00 0.00 N ATOM 194 CA ALA A 15 5.444 -3.280 8.362 1.00 0.00 C ATOM 195 C ALA A 15 5.165 -2.033 9.211 1.00 0.00 C ATOM 196 O ALA A 15 4.753 -2.147 10.365 1.00 0.00 O ATOM 197 CB ALA A 15 6.945 -3.529 8.173 1.00 0.00 C ATOM 0 H ALA A 15 5.461 -3.021 6.297 1.00 0.00 H new ATOM 0 HA ALA A 15 5.051 -4.164 8.863 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.412 -3.693 9.144 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.092 -4.409 7.547 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.400 -2.662 7.693 1.00 0.00 H new ATOM 203 N ARG A 16 5.336 -0.832 8.635 1.00 0.00 N ATOM 204 CA ARG A 16 5.077 0.439 9.316 1.00 0.00 C ATOM 205 C ARG A 16 3.601 0.518 9.714 1.00 0.00 C ATOM 206 O ARG A 16 3.317 0.994 10.813 1.00 0.00 O ATOM 207 CB ARG A 16 5.468 1.635 8.423 1.00 0.00 C ATOM 208 CG ARG A 16 6.984 1.815 8.213 1.00 0.00 C ATOM 209 CD ARG A 16 7.625 2.810 9.190 1.00 0.00 C ATOM 210 NE ARG A 16 7.122 4.184 9.007 1.00 0.00 N ATOM 211 CZ ARG A 16 7.329 5.211 9.843 1.00 0.00 C ATOM 212 NH1 ARG A 16 8.123 5.080 10.900 1.00 0.00 N ATOM 213 NH2 ARG A 16 6.732 6.377 9.648 1.00 0.00 N ATOM 0 H ARG A 16 5.661 -0.719 7.675 1.00 0.00 H new ATOM 0 HA ARG A 16 5.690 0.486 10.216 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.992 1.515 7.450 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.066 2.547 8.864 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.475 0.847 8.319 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.163 2.154 7.193 1.00 0.00 H new ATOM 0 HD2 ARG A 16 7.429 2.488 10.213 1.00 0.00 H new ATOM 0 HD3 ARG A 16 8.707 2.801 9.055 1.00 0.00 H new ATOM 0 HE ARG A 16 6.568 4.369 8.171 1.00 0.00 H new ATOM 0 HH11 ARG A 16 8.584 4.189 11.084 1.00 0.00 H new ATOM 0 HH12 ARG A 16 8.271 5.870 11.528 1.00 0.00 H new ATOM 0 HH21 ARG A 16 6.105 6.502 8.853 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.899 7.150 10.293 1.00 0.00 H new ATOM 227 N LEU A 17 2.661 0.068 8.871 1.00 0.00 N ATOM 228 CA LEU A 17 1.227 0.090 9.190 1.00 0.00 C ATOM 229 C LEU A 17 0.951 -0.795 10.401 1.00 0.00 C ATOM 230 O LEU A 17 0.174 -0.407 11.275 1.00 0.00 O ATOM 231 CB LEU A 17 0.339 -0.441 8.045 1.00 0.00 C ATOM 232 CG LEU A 17 0.269 0.408 6.772 1.00 0.00 C ATOM 233 CD1 LEU A 17 -0.630 -0.281 5.737 1.00 0.00 C ATOM 234 CD2 LEU A 17 -0.263 1.821 7.045 1.00 0.00 C ATOM 0 H LEU A 17 2.873 -0.320 7.952 1.00 0.00 H new ATOM 0 HA LEU A 17 0.982 1.136 9.374 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.696 -1.434 7.771 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.674 -0.561 8.429 1.00 0.00 H new ATOM 0 HG LEU A 17 1.285 0.502 6.389 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.677 0.327 4.833 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.220 -1.261 5.494 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.633 -0.399 6.147 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.294 2.384 6.112 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.267 1.757 7.464 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.394 2.327 7.753 1.00 0.00 H new ATOM 246 N GLY A 18 1.588 -1.973 10.424 1.00 0.00 N ATOM 247 CA GLY A 18 1.475 -2.979 11.454 1.00 0.00 C ATOM 248 C GLY A 18 0.559 -4.104 10.988 1.00 0.00 C ATOM 249 O GLY A 18 -0.043 -4.756 11.843 1.00 0.00 O ATOM 0 H GLY A 18 2.227 -2.251 9.679 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.461 -3.378 11.694 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.081 -2.533 12.367 1.00 0.00 H new ATOM 253 N CYS A 19 0.362 -4.281 9.670 1.00 0.00 N ATOM 254 CA CYS A 19 -0.514 -5.346 9.191 1.00 0.00 C ATOM 255 C CYS A 19 0.174 -6.717 9.258 1.00 0.00 C ATOM 256 O CYS A 19 1.371 -6.795 9.530 1.00 0.00 O ATOM 257 CB CYS A 19 -1.088 -4.989 7.819 1.00 0.00 C ATOM 258 SG CYS A 19 0.151 -5.161 6.533 1.00 0.00 S ATOM 0 H CYS A 19 0.789 -3.712 8.939 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.370 -5.435 9.859 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.938 -5.635 7.598 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.461 -3.965 7.833 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.306 -4.666 5.421 1.00 0.00 H new ATOM 264 N SER A 20 -0.572 -7.795 8.999 1.00 0.00 N ATOM 265 CA SER A 20 -0.064 -9.163 9.017 1.00 0.00 C ATOM 266 C SER A 20 -0.582 -9.907 7.789 1.00 0.00 C ATOM 267 O SER A 20 0.051 -9.856 6.739 1.00 0.00 O ATOM 268 CB SER A 20 -0.424 -9.841 10.345 1.00 0.00 C ATOM 269 OG SER A 20 -1.800 -9.673 10.678 1.00 0.00 O ATOM 0 H SER A 20 -1.564 -7.736 8.767 1.00 0.00 H new ATOM 0 HA SER A 20 1.024 -9.172 8.959 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.194 -10.905 10.282 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.194 -9.428 11.142 1.00 0.00 H new ATOM 0 HG SER A 20 -1.988 -10.121 11.529 1.00 0.00 H new ATOM 275 N SER A 21 -1.771 -10.506 7.875 1.00 0.00 N ATOM 276 CA SER A 21 -2.411 -11.260 6.802 1.00 0.00 C ATOM 277 C SER A 21 -2.503 -10.458 5.500 1.00 0.00 C ATOM 278 O SER A 21 -2.465 -11.021 4.409 1.00 0.00 O ATOM 279 CB SER A 21 -3.782 -11.754 7.280 1.00 0.00 C ATOM 280 OG SER A 21 -4.426 -10.853 8.176 1.00 0.00 O ATOM 0 H SER A 21 -2.333 -10.477 8.726 1.00 0.00 H new ATOM 0 HA SER A 21 -1.791 -12.124 6.565 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.424 -11.915 6.414 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.661 -12.719 7.771 1.00 0.00 H new ATOM 0 HG SER A 21 -5.294 -11.222 8.443 1.00 0.00 H new ATOM 286 N CYS A 22 -2.588 -9.129 5.593 1.00 0.00 N ATOM 287 CA CYS A 22 -2.664 -8.282 4.421 1.00 0.00 C ATOM 288 C CYS A 22 -1.350 -8.324 3.638 1.00 0.00 C ATOM 289 O CYS A 22 -1.383 -8.269 2.409 1.00 0.00 O ATOM 290 CB CYS A 22 -3.023 -6.847 4.831 1.00 0.00 C ATOM 291 SG CYS A 22 -4.345 -6.830 6.085 1.00 0.00 S ATOM 0 H CYS A 22 -2.605 -8.622 6.478 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.450 -8.656 3.765 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.138 -6.347 5.225 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.343 -6.285 3.954 1.00 0.00 H new ATOM 0 HG CYS A 22 -4.870 -5.642 6.146 1.00 0.00 H new ATOM 297 N LEU A 23 -0.204 -8.364 4.329 1.00 0.00 N ATOM 298 CA LEU A 23 1.095 -8.422 3.681 1.00 0.00 C ATOM 299 C LEU A 23 1.251 -9.778 3.026 1.00 0.00 C ATOM 300 O LEU A 23 1.795 -9.821 1.927 1.00 0.00 O ATOM 301 CB LEU A 23 2.240 -8.050 4.656 1.00 0.00 C ATOM 302 CG LEU A 23 2.987 -9.171 5.420 1.00 0.00 C ATOM 303 CD1 LEU A 23 4.100 -9.809 4.580 1.00 0.00 C ATOM 304 CD2 LEU A 23 3.625 -8.576 6.683 1.00 0.00 C ATOM 0 H LEU A 23 -0.160 -8.357 5.348 1.00 0.00 H new ATOM 0 HA LEU A 23 1.159 -7.669 2.895 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.984 -7.491 4.088 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.827 -7.368 5.399 1.00 0.00 H new ATOM 0 HG LEU A 23 2.256 -9.942 5.662 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.593 -10.589 5.161 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.671 -10.245 3.678 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.829 -9.047 4.303 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.153 -9.359 7.227 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.328 -7.792 6.401 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.847 -8.154 7.319 1.00 0.00 H new ATOM 316 N ASP A 24 0.755 -10.833 3.687 1.00 0.00 N ATOM 317 CA ASP A 24 0.794 -12.232 3.256 1.00 0.00 C ATOM 318 C ASP A 24 0.074 -12.366 1.923 1.00 0.00 C ATOM 319 O ASP A 24 0.622 -12.909 0.959 1.00 0.00 O ATOM 320 CB ASP A 24 0.127 -13.155 4.296 1.00 0.00 C ATOM 321 CG ASP A 24 1.072 -13.855 5.265 1.00 0.00 C ATOM 322 OD1 ASP A 24 0.594 -14.204 6.372 1.00 0.00 O ATOM 323 OD2 ASP A 24 2.246 -14.101 4.909 1.00 0.00 O ATOM 0 H ASP A 24 0.290 -10.724 4.588 1.00 0.00 H new ATOM 0 HA ASP A 24 1.837 -12.532 3.153 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -0.584 -12.565 4.874 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -0.446 -13.915 3.765 1.00 0.00 H new ATOM 328 N TYR A 25 -1.148 -11.837 1.845 1.00 0.00 N ATOM 329 CA TYR A 25 -1.922 -11.898 0.620 1.00 0.00 C ATOM 330 C TYR A 25 -1.210 -11.107 -0.473 1.00 0.00 C ATOM 331 O TYR A 25 -1.032 -11.642 -1.561 1.00 0.00 O ATOM 332 CB TYR A 25 -3.355 -11.418 0.851 1.00 0.00 C ATOM 333 CG TYR A 25 -4.127 -12.158 1.934 1.00 0.00 C ATOM 334 CD1 TYR A 25 -5.093 -11.451 2.669 1.00 0.00 C ATOM 335 CD2 TYR A 25 -3.894 -13.522 2.227 1.00 0.00 C ATOM 336 CE1 TYR A 25 -5.822 -12.087 3.683 1.00 0.00 C ATOM 337 CE2 TYR A 25 -4.633 -14.168 3.234 1.00 0.00 C ATOM 338 CZ TYR A 25 -5.601 -13.449 3.971 1.00 0.00 C ATOM 339 OH TYR A 25 -6.333 -14.035 4.956 1.00 0.00 O ATOM 0 H TYR A 25 -1.616 -11.364 2.618 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.997 -12.934 0.289 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.328 -10.359 1.108 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -3.904 -11.505 -0.086 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.275 -10.409 2.451 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.145 -14.070 1.675 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.557 -11.531 4.246 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -4.461 -15.213 3.444 1.00 0.00 H new ATOM 0 HH TYR A 25 -6.073 -14.976 5.041 1.00 0.00 H new ATOM 349 N PHE A 26 -0.745 -9.882 -0.207 1.00 0.00 N ATOM 350 CA PHE A 26 -0.050 -9.100 -1.221 1.00 0.00 C ATOM 351 C PHE A 26 1.140 -9.871 -1.812 1.00 0.00 C ATOM 352 O PHE A 26 1.239 -9.962 -3.035 1.00 0.00 O ATOM 353 CB PHE A 26 0.352 -7.732 -0.652 1.00 0.00 C ATOM 354 CG PHE A 26 -0.526 -6.594 -1.129 1.00 0.00 C ATOM 355 CD1 PHE A 26 -0.200 -5.857 -2.285 1.00 0.00 C ATOM 356 CD2 PHE A 26 -1.686 -6.266 -0.414 1.00 0.00 C ATOM 357 CE1 PHE A 26 -0.969 -4.747 -2.672 1.00 0.00 C ATOM 358 CE2 PHE A 26 -2.469 -5.173 -0.808 1.00 0.00 C ATOM 359 CZ PHE A 26 -2.107 -4.398 -1.926 1.00 0.00 C ATOM 0 H PHE A 26 -0.839 -9.418 0.696 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.732 -8.920 -2.052 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.316 -7.776 0.437 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.385 -7.523 -0.928 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.652 -6.149 -2.881 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -1.977 -6.857 0.442 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.687 -4.166 -3.537 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.358 -4.923 -0.249 1.00 0.00 H new ATOM 0 HZ PHE A 26 -2.700 -3.541 -2.208 1.00 0.00 H new ATOM 369 N THR A 27 2.030 -10.446 -0.988 1.00 0.00 N ATOM 370 CA THR A 27 3.190 -11.191 -1.495 1.00 0.00 C ATOM 371 C THR A 27 2.719 -12.406 -2.311 1.00 0.00 C ATOM 372 O THR A 27 3.282 -12.698 -3.371 1.00 0.00 O ATOM 373 CB THR A 27 4.184 -11.526 -0.348 1.00 0.00 C ATOM 374 OG1 THR A 27 5.337 -12.225 -0.785 1.00 0.00 O ATOM 375 CG2 THR A 27 3.598 -12.312 0.827 1.00 0.00 C ATOM 0 H THR A 27 1.968 -10.409 0.029 1.00 0.00 H new ATOM 0 HA THR A 27 3.760 -10.568 -2.185 1.00 0.00 H new ATOM 0 HB THR A 27 4.447 -10.528 0.003 1.00 0.00 H new ATOM 0 HG1 THR A 27 5.921 -12.404 -0.019 1.00 0.00 H new ATOM 0 HG21 THR A 27 4.376 -12.491 1.569 1.00 0.00 H new ATOM 0 HG22 THR A 27 2.789 -11.739 1.281 1.00 0.00 H new ATOM 0 HG23 THR A 27 3.211 -13.266 0.469 1.00 0.00 H new ATOM 383 N THR A 28 1.650 -13.073 -1.872 1.00 0.00 N ATOM 384 CA THR A 28 1.075 -14.228 -2.552 1.00 0.00 C ATOM 385 C THR A 28 0.510 -13.814 -3.928 1.00 0.00 C ATOM 386 O THR A 28 0.437 -14.627 -4.853 1.00 0.00 O ATOM 387 CB THR A 28 -0.002 -14.824 -1.628 1.00 0.00 C ATOM 388 OG1 THR A 28 0.577 -15.233 -0.401 1.00 0.00 O ATOM 389 CG2 THR A 28 -0.719 -16.023 -2.239 1.00 0.00 C ATOM 0 H THR A 28 1.153 -12.819 -1.018 1.00 0.00 H new ATOM 0 HA THR A 28 1.832 -14.987 -2.750 1.00 0.00 H new ATOM 0 HB THR A 28 -0.736 -14.033 -1.473 1.00 0.00 H new ATOM 0 HG1 THR A 28 0.423 -14.544 0.279 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.465 -16.397 -1.538 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.209 -15.721 -3.164 1.00 0.00 H new ATOM 0 HG23 THR A 28 0.005 -16.810 -2.452 1.00 0.00 H new ATOM 397 N GLN A 29 0.116 -12.550 -4.094 1.00 0.00 N ATOM 398 CA GLN A 29 -0.425 -12.024 -5.336 1.00 0.00 C ATOM 399 C GLN A 29 0.705 -11.477 -6.218 1.00 0.00 C ATOM 400 O GLN A 29 0.597 -11.532 -7.441 1.00 0.00 O ATOM 401 CB GLN A 29 -1.502 -10.982 -5.007 1.00 0.00 C ATOM 402 CG GLN A 29 -2.700 -11.637 -4.295 1.00 0.00 C ATOM 403 CD GLN A 29 -3.828 -10.689 -3.897 1.00 0.00 C ATOM 404 OE1 GLN A 29 -3.778 -9.473 -4.053 1.00 0.00 O ATOM 405 NE2 GLN A 29 -4.901 -11.225 -3.348 1.00 0.00 N ATOM 0 H GLN A 29 0.168 -11.854 -3.350 1.00 0.00 H new ATOM 0 HA GLN A 29 -0.902 -12.814 -5.916 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -1.079 -10.203 -4.373 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -1.839 -10.499 -5.924 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -3.110 -12.408 -4.947 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -2.337 -12.138 -3.398 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.955 -12.235 -3.213 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.677 -10.630 -3.059 1.00 0.00 H new ATOM 414 N GLY A 30 1.828 -11.039 -5.636 1.00 0.00 N ATOM 415 CA GLY A 30 2.967 -10.513 -6.388 1.00 0.00 C ATOM 416 C GLY A 30 2.645 -9.174 -7.037 1.00 0.00 C ATOM 417 O GLY A 30 3.084 -8.895 -8.149 1.00 0.00 O ATOM 0 H GLY A 30 1.970 -11.041 -4.626 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.821 -10.398 -5.721 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.257 -11.229 -7.157 1.00 0.00 H new ATOM 421 N LEU A 31 1.888 -8.331 -6.337 1.00 0.00 N ATOM 422 CA LEU A 31 1.459 -7.008 -6.807 1.00 0.00 C ATOM 423 C LEU A 31 1.688 -5.921 -5.758 1.00 0.00 C ATOM 424 O LEU A 31 0.982 -4.910 -5.710 1.00 0.00 O ATOM 425 CB LEU A 31 0.011 -7.082 -7.315 1.00 0.00 C ATOM 426 CG LEU A 31 -0.977 -7.876 -6.452 1.00 0.00 C ATOM 427 CD1 LEU A 31 -1.299 -7.190 -5.129 1.00 0.00 C ATOM 428 CD2 LEU A 31 -2.244 -8.145 -7.245 1.00 0.00 C ATOM 0 H LEU A 31 1.545 -8.552 -5.402 1.00 0.00 H new ATOM 0 HA LEU A 31 2.083 -6.711 -7.650 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.367 -6.065 -7.418 1.00 0.00 H new ATOM 0 HB3 LEU A 31 0.021 -7.521 -8.313 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.498 -8.820 -6.193 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.003 -7.801 -4.564 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.383 -7.065 -4.552 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.742 -6.213 -5.324 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.945 -8.709 -6.630 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -2.698 -7.198 -7.537 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.999 -8.721 -8.138 1.00 0.00 H new ATOM 440 N THR A 32 2.651 -6.153 -4.868 1.00 0.00 N ATOM 441 CA THR A 32 2.967 -5.219 -3.798 1.00 0.00 C ATOM 442 C THR A 32 3.931 -4.168 -4.334 1.00 0.00 C ATOM 443 O THR A 32 5.047 -4.480 -4.754 1.00 0.00 O ATOM 444 CB THR A 32 3.514 -6.025 -2.578 1.00 0.00 C ATOM 445 OG1 THR A 32 4.870 -5.809 -2.259 1.00 0.00 O ATOM 446 CG2 THR A 32 3.340 -7.545 -2.667 1.00 0.00 C ATOM 0 H THR A 32 3.231 -6.992 -4.871 1.00 0.00 H new ATOM 0 HA THR A 32 2.087 -4.681 -3.447 1.00 0.00 H new ATOM 0 HB THR A 32 2.878 -5.613 -1.795 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.115 -6.356 -1.483 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.752 -8.011 -1.772 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.280 -7.786 -2.747 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.864 -7.920 -3.546 1.00 0.00 H new ATOM 454 N THR A 33 3.510 -2.901 -4.334 1.00 0.00 N ATOM 455 CA THR A 33 4.356 -1.817 -4.780 1.00 0.00 C ATOM 456 C THR A 33 3.865 -0.504 -4.171 1.00 0.00 C ATOM 457 O THR A 33 2.662 -0.341 -3.952 1.00 0.00 O ATOM 458 CB THR A 33 4.494 -1.894 -6.320 1.00 0.00 C ATOM 459 OG1 THR A 33 4.814 -0.653 -6.904 1.00 0.00 O ATOM 460 CG2 THR A 33 3.305 -2.553 -7.064 1.00 0.00 C ATOM 0 H THR A 33 2.582 -2.611 -4.026 1.00 0.00 H new ATOM 0 HA THR A 33 5.382 -1.892 -4.419 1.00 0.00 H new ATOM 0 HB THR A 33 5.337 -2.572 -6.454 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.047 -0.785 -7.847 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.503 -2.556 -8.136 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.181 -3.578 -6.715 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.394 -1.989 -6.865 1.00 0.00 H new ATOM 468 N ILE A 34 4.779 0.434 -3.912 1.00 0.00 N ATOM 469 CA ILE A 34 4.453 1.729 -3.304 1.00 0.00 C ATOM 470 C ILE A 34 3.841 2.680 -4.336 1.00 0.00 C ATOM 471 O ILE A 34 2.743 3.202 -4.164 1.00 0.00 O ATOM 472 CB ILE A 34 5.696 2.373 -2.627 1.00 0.00 C ATOM 473 CG1 ILE A 34 6.479 1.464 -1.653 1.00 0.00 C ATOM 474 CG2 ILE A 34 5.282 3.633 -1.847 1.00 0.00 C ATOM 475 CD1 ILE A 34 5.795 1.256 -0.293 1.00 0.00 C ATOM 0 H ILE A 34 5.771 0.317 -4.119 1.00 0.00 H new ATOM 0 HA ILE A 34 3.712 1.547 -2.526 1.00 0.00 H new ATOM 0 HB ILE A 34 6.363 2.591 -3.461 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.629 0.492 -2.123 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.467 1.894 -1.488 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.161 4.075 -1.377 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.835 4.354 -2.531 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.557 3.364 -1.079 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.411 0.606 0.329 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.669 2.219 0.202 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.819 0.795 -0.443 1.00 0.00 H new ATOM 487 N TYR A 35 4.569 2.874 -5.434 1.00 0.00 N ATOM 488 CA TYR A 35 4.276 3.749 -6.566 1.00 0.00 C ATOM 489 C TYR A 35 2.973 3.417 -7.274 1.00 0.00 C ATOM 490 O TYR A 35 2.502 4.173 -8.122 1.00 0.00 O ATOM 491 CB TYR A 35 5.453 3.702 -7.547 1.00 0.00 C ATOM 492 CG TYR A 35 6.842 3.855 -6.930 1.00 0.00 C ATOM 493 CD1 TYR A 35 7.949 3.241 -7.551 1.00 0.00 C ATOM 494 CD2 TYR A 35 7.025 4.524 -5.700 1.00 0.00 C ATOM 495 CE1 TYR A 35 9.204 3.216 -6.912 1.00 0.00 C ATOM 496 CE2 TYR A 35 8.261 4.460 -5.040 1.00 0.00 C ATOM 497 CZ TYR A 35 9.354 3.790 -5.633 1.00 0.00 C ATOM 498 OH TYR A 35 10.515 3.629 -4.942 1.00 0.00 O ATOM 0 H TYR A 35 5.453 2.382 -5.565 1.00 0.00 H new ATOM 0 HA TYR A 35 4.144 4.757 -6.173 1.00 0.00 H new ATOM 0 HB2 TYR A 35 5.417 2.753 -8.082 1.00 0.00 H new ATOM 0 HB3 TYR A 35 5.316 4.491 -8.287 1.00 0.00 H new ATOM 0 HD1 TYR A 35 7.834 2.786 -8.524 1.00 0.00 H new ATOM 0 HD2 TYR A 35 6.211 5.086 -5.266 1.00 0.00 H new ATOM 0 HE1 TYR A 35 10.051 2.758 -7.401 1.00 0.00 H new ATOM 0 HE2 TYR A 35 8.378 4.926 -4.073 1.00 0.00 H new ATOM 0 HH TYR A 35 10.449 4.090 -4.080 1.00 0.00 H new ATOM 508 N GLN A 36 2.417 2.256 -6.964 1.00 0.00 N ATOM 509 CA GLN A 36 1.175 1.788 -7.545 1.00 0.00 C ATOM 510 C GLN A 36 -0.024 2.069 -6.647 1.00 0.00 C ATOM 511 O GLN A 36 -1.043 2.516 -7.166 1.00 0.00 O ATOM 512 CB GLN A 36 1.306 0.303 -7.855 1.00 0.00 C ATOM 513 CG GLN A 36 2.273 0.011 -9.011 1.00 0.00 C ATOM 514 CD GLN A 36 1.908 0.788 -10.267 1.00 0.00 C ATOM 515 OE1 GLN A 36 0.843 0.593 -10.846 1.00 0.00 O ATOM 516 NE2 GLN A 36 2.764 1.692 -10.701 1.00 0.00 N ATOM 0 H GLN A 36 2.824 1.606 -6.292 1.00 0.00 H new ATOM 0 HA GLN A 36 0.991 2.337 -8.468 1.00 0.00 H new ATOM 0 HB2 GLN A 36 1.649 -0.219 -6.962 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.323 -0.098 -8.101 1.00 0.00 H new ATOM 0 HG2 GLN A 36 3.288 0.267 -8.708 1.00 0.00 H new ATOM 0 HG3 GLN A 36 2.265 -1.057 -9.230 1.00 0.00 H new ATOM 0 HE21 GLN A 36 3.644 1.840 -10.207 1.00 0.00 H new ATOM 0 HE22 GLN A 36 2.546 2.243 -11.531 1.00 0.00 H new ATOM 525 N ILE A 37 0.057 1.859 -5.326 1.00 0.00 N ATOM 526 CA ILE A 37 -1.091 2.116 -4.446 1.00 0.00 C ATOM 527 C ILE A 37 -1.494 3.599 -4.420 1.00 0.00 C ATOM 528 O ILE A 37 -2.587 3.923 -3.965 1.00 0.00 O ATOM 529 CB ILE A 37 -0.902 1.507 -3.044 1.00 0.00 C ATOM 530 CG1 ILE A 37 0.348 2.049 -2.333 1.00 0.00 C ATOM 531 CG2 ILE A 37 -0.868 -0.030 -3.152 1.00 0.00 C ATOM 532 CD1 ILE A 37 0.310 1.779 -0.831 1.00 0.00 C ATOM 0 H ILE A 37 0.891 1.517 -4.849 1.00 0.00 H new ATOM 0 HA ILE A 37 -1.942 1.593 -4.881 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.751 1.804 -2.428 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.238 1.589 -2.762 1.00 0.00 H new ATOM 0 HG13 ILE A 37 0.428 3.122 -2.507 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -0.734 -0.462 -2.160 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.806 -0.386 -3.579 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -0.040 -0.331 -3.793 1.00 0.00 H new ATOM 0 HD11 ILE A 37 1.212 2.178 -0.367 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -0.566 2.261 -0.397 1.00 0.00 H new ATOM 0 HD13 ILE A 37 0.257 0.705 -0.656 1.00 0.00 H new ATOM 544 N GLU A 38 -0.635 4.501 -4.906 1.00 0.00 N ATOM 545 CA GLU A 38 -0.939 5.925 -4.973 1.00 0.00 C ATOM 546 C GLU A 38 -1.899 6.195 -6.144 1.00 0.00 C ATOM 547 O GLU A 38 -2.643 7.176 -6.109 1.00 0.00 O ATOM 548 CB GLU A 38 0.356 6.750 -5.125 1.00 0.00 C ATOM 549 CG GLU A 38 1.279 6.248 -6.250 1.00 0.00 C ATOM 550 CD GLU A 38 2.372 7.243 -6.649 1.00 0.00 C ATOM 551 OE1 GLU A 38 3.466 7.248 -6.040 1.00 0.00 O ATOM 552 OE2 GLU A 38 2.138 8.045 -7.586 1.00 0.00 O ATOM 0 H GLU A 38 0.289 4.259 -5.263 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.422 6.229 -4.045 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.093 7.790 -5.319 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.902 6.730 -4.182 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.748 5.317 -5.933 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.674 6.018 -7.127 1.00 0.00 H new ATOM 559 N HIS A 39 -1.901 5.343 -7.181 1.00 0.00 N ATOM 560 CA HIS A 39 -2.753 5.485 -8.356 1.00 0.00 C ATOM 561 C HIS A 39 -3.878 4.449 -8.364 1.00 0.00 C ATOM 562 O HIS A 39 -4.907 4.693 -8.995 1.00 0.00 O ATOM 563 CB HIS A 39 -1.878 5.374 -9.608 1.00 0.00 C ATOM 564 CG HIS A 39 -2.641 5.645 -10.879 1.00 0.00 C ATOM 565 ND1 HIS A 39 -2.976 6.883 -11.379 1.00 0.00 N ATOM 566 CD2 HIS A 39 -3.146 4.702 -11.731 1.00 0.00 C ATOM 567 CE1 HIS A 39 -3.664 6.688 -12.516 1.00 0.00 C ATOM 568 NE2 HIS A 39 -3.743 5.379 -12.798 1.00 0.00 N ATOM 0 H HIS A 39 -1.296 4.523 -7.220 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.237 6.461 -8.336 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.049 6.078 -9.530 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.445 4.375 -9.656 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.093 3.631 -11.603 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -4.093 7.475 -13.119 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -4.158 4.959 -13.630 1.00 0.00 H new ATOM 576 N TYR A 40 -3.721 3.330 -7.659 1.00 0.00 N ATOM 577 CA TYR A 40 -4.742 2.305 -7.555 1.00 0.00 C ATOM 578 C TYR A 40 -5.665 2.872 -6.481 1.00 0.00 C ATOM 579 O TYR A 40 -5.320 2.879 -5.295 1.00 0.00 O ATOM 580 CB TYR A 40 -4.130 0.935 -7.195 1.00 0.00 C ATOM 581 CG TYR A 40 -3.482 0.173 -8.350 1.00 0.00 C ATOM 582 CD1 TYR A 40 -2.246 -0.496 -8.186 1.00 0.00 C ATOM 583 CD2 TYR A 40 -4.149 0.073 -9.593 1.00 0.00 C ATOM 584 CE1 TYR A 40 -1.698 -1.237 -9.249 1.00 0.00 C ATOM 585 CE2 TYR A 40 -3.579 -0.635 -10.666 1.00 0.00 C ATOM 586 CZ TYR A 40 -2.335 -1.282 -10.504 1.00 0.00 C ATOM 587 OH TYR A 40 -1.718 -1.909 -11.540 1.00 0.00 O ATOM 0 H TYR A 40 -2.870 3.113 -7.141 1.00 0.00 H new ATOM 0 HA TYR A 40 -5.274 2.100 -8.484 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -3.381 1.086 -6.418 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -4.913 0.310 -6.766 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -1.722 -0.438 -7.243 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -5.111 0.548 -9.720 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -0.776 -1.779 -9.100 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -4.093 -0.684 -11.614 1.00 0.00 H new ATOM 0 HH TYR A 40 -2.284 -1.856 -12.338 1.00 0.00 H new ATOM 597 N SER A 41 -6.790 3.448 -6.899 1.00 0.00 N ATOM 598 CA SER A 41 -7.751 4.054 -5.996 1.00 0.00 C ATOM 599 C SER A 41 -8.487 3.005 -5.148 1.00 0.00 C ATOM 600 O SER A 41 -8.293 1.798 -5.309 1.00 0.00 O ATOM 601 CB SER A 41 -8.670 4.975 -6.800 1.00 0.00 C ATOM 602 OG SER A 41 -7.908 5.870 -7.597 1.00 0.00 O ATOM 0 H SER A 41 -7.057 3.505 -7.882 1.00 0.00 H new ATOM 0 HA SER A 41 -7.235 4.670 -5.259 1.00 0.00 H new ATOM 0 HB2 SER A 41 -9.324 4.379 -7.437 1.00 0.00 H new ATOM 0 HB3 SER A 41 -9.312 5.539 -6.123 1.00 0.00 H new ATOM 0 HG SER A 41 -8.512 6.450 -8.106 1.00 0.00 H new ATOM 608 N MET A 42 -9.342 3.460 -4.224 1.00 0.00 N ATOM 609 CA MET A 42 -10.096 2.586 -3.328 1.00 0.00 C ATOM 610 C MET A 42 -10.865 1.483 -4.068 1.00 0.00 C ATOM 611 O MET A 42 -10.946 0.366 -3.550 1.00 0.00 O ATOM 612 CB MET A 42 -11.065 3.386 -2.440 1.00 0.00 C ATOM 613 CG MET A 42 -10.418 4.473 -1.572 1.00 0.00 C ATOM 614 SD MET A 42 -11.560 5.074 -0.290 1.00 0.00 S ATOM 615 CE MET A 42 -10.836 6.672 0.151 1.00 0.00 C ATOM 0 H MET A 42 -9.529 4.452 -4.079 1.00 0.00 H new ATOM 0 HA MET A 42 -9.350 2.101 -2.699 1.00 0.00 H new ATOM 0 HB2 MET A 42 -11.814 3.853 -3.079 1.00 0.00 H new ATOM 0 HB3 MET A 42 -11.592 2.690 -1.787 1.00 0.00 H new ATOM 0 HG2 MET A 42 -9.518 4.076 -1.102 1.00 0.00 H new ATOM 0 HG3 MET A 42 -10.107 5.306 -2.203 1.00 0.00 H new ATOM 0 HE1 MET A 42 -11.542 7.235 0.761 1.00 0.00 H new ATOM 0 HE2 MET A 42 -9.917 6.512 0.714 1.00 0.00 H new ATOM 0 HE3 MET A 42 -10.612 7.233 -0.756 1.00 0.00 H new ATOM 625 N ASP A 43 -11.423 1.756 -5.252 1.00 0.00 N ATOM 626 CA ASP A 43 -12.163 0.719 -5.978 1.00 0.00 C ATOM 627 C ASP A 43 -11.222 -0.361 -6.514 1.00 0.00 C ATOM 628 O ASP A 43 -11.586 -1.533 -6.565 1.00 0.00 O ATOM 629 CB ASP A 43 -13.037 1.300 -7.093 1.00 0.00 C ATOM 630 CG ASP A 43 -14.120 0.296 -7.516 1.00 0.00 C ATOM 631 OD1 ASP A 43 -14.428 0.244 -8.730 1.00 0.00 O ATOM 632 OD2 ASP A 43 -14.719 -0.372 -6.635 1.00 0.00 O ATOM 0 H ASP A 43 -11.379 2.662 -5.719 1.00 0.00 H new ATOM 0 HA ASP A 43 -12.838 0.251 -5.261 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -13.504 2.223 -6.751 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -12.416 1.556 -7.952 1.00 0.00 H new ATOM 637 N ASP A 44 -9.988 -0.002 -6.877 1.00 0.00 N ATOM 638 CA ASP A 44 -9.013 -0.976 -7.369 1.00 0.00 C ATOM 639 C ASP A 44 -8.642 -1.870 -6.191 1.00 0.00 C ATOM 640 O ASP A 44 -8.569 -3.095 -6.307 1.00 0.00 O ATOM 641 CB ASP A 44 -7.767 -0.304 -7.960 1.00 0.00 C ATOM 642 CG ASP A 44 -7.599 -0.698 -9.421 1.00 0.00 C ATOM 643 OD1 ASP A 44 -7.707 0.202 -10.283 1.00 0.00 O ATOM 644 OD2 ASP A 44 -7.412 -1.905 -9.707 1.00 0.00 O ATOM 0 H ASP A 44 -9.641 0.956 -6.839 1.00 0.00 H new ATOM 0 HA ASP A 44 -9.450 -1.557 -8.181 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -7.855 0.779 -7.876 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -6.883 -0.597 -7.393 1.00 0.00 H new ATOM 649 N LEU A 45 -8.445 -1.254 -5.016 1.00 0.00 N ATOM 650 CA LEU A 45 -8.129 -2.005 -3.813 1.00 0.00 C ATOM 651 C LEU A 45 -9.322 -2.926 -3.522 1.00 0.00 C ATOM 652 O LEU A 45 -9.115 -4.010 -2.983 1.00 0.00 O ATOM 653 CB LEU A 45 -7.778 -1.101 -2.622 1.00 0.00 C ATOM 654 CG LEU A 45 -6.303 -0.662 -2.538 1.00 0.00 C ATOM 655 CD1 LEU A 45 -5.858 0.210 -3.707 1.00 0.00 C ATOM 656 CD2 LEU A 45 -6.066 0.126 -1.241 1.00 0.00 C ATOM 0 H LEU A 45 -8.500 -0.244 -4.883 1.00 0.00 H new ATOM 0 HA LEU A 45 -7.229 -2.599 -3.974 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -8.403 -0.209 -2.668 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -8.037 -1.624 -1.702 1.00 0.00 H new ATOM 0 HG LEU A 45 -5.717 -1.580 -2.565 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -4.810 0.481 -3.581 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -5.981 -0.341 -4.639 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -6.465 1.115 -3.738 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -5.022 0.433 -1.188 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -6.705 1.009 -1.230 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -6.303 -0.504 -0.384 1.00 0.00 H new ATOM 668 N ALA A 46 -10.561 -2.538 -3.859 1.00 0.00 N ATOM 669 CA ALA A 46 -11.708 -3.413 -3.641 1.00 0.00 C ATOM 670 C ALA A 46 -11.505 -4.670 -4.496 1.00 0.00 C ATOM 671 O ALA A 46 -11.618 -5.777 -3.966 1.00 0.00 O ATOM 672 CB ALA A 46 -13.042 -2.741 -3.976 1.00 0.00 C ATOM 0 H ALA A 46 -10.786 -1.636 -4.278 1.00 0.00 H new ATOM 0 HA ALA A 46 -11.762 -3.664 -2.582 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -13.858 -3.441 -3.794 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -13.173 -1.860 -3.348 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -13.046 -2.444 -5.025 1.00 0.00 H new ATOM 678 N SER A 47 -11.154 -4.498 -5.779 1.00 0.00 N ATOM 679 CA SER A 47 -10.900 -5.587 -6.718 1.00 0.00 C ATOM 680 C SER A 47 -9.762 -6.495 -6.239 1.00 0.00 C ATOM 681 O SER A 47 -9.743 -7.689 -6.544 1.00 0.00 O ATOM 682 CB SER A 47 -10.541 -5.037 -8.097 1.00 0.00 C ATOM 683 OG SER A 47 -11.516 -4.139 -8.587 1.00 0.00 O ATOM 0 H SER A 47 -11.038 -3.575 -6.196 1.00 0.00 H new ATOM 0 HA SER A 47 -11.817 -6.173 -6.778 1.00 0.00 H new ATOM 0 HB2 SER A 47 -9.577 -4.530 -8.044 1.00 0.00 H new ATOM 0 HB3 SER A 47 -10.428 -5.864 -8.797 1.00 0.00 H new ATOM 0 HG SER A 47 -11.245 -3.811 -9.470 1.00 0.00 H new ATOM 689 N LEU A 48 -8.807 -5.960 -5.472 1.00 0.00 N ATOM 690 CA LEU A 48 -7.678 -6.713 -4.919 1.00 0.00 C ATOM 691 C LEU A 48 -8.096 -7.529 -3.687 1.00 0.00 C ATOM 692 O LEU A 48 -7.235 -8.045 -2.971 1.00 0.00 O ATOM 693 CB LEU A 48 -6.522 -5.758 -4.573 1.00 0.00 C ATOM 694 CG LEU A 48 -5.823 -5.166 -5.800 1.00 0.00 C ATOM 695 CD1 LEU A 48 -4.799 -4.132 -5.335 1.00 0.00 C ATOM 696 CD2 LEU A 48 -5.098 -6.234 -6.616 1.00 0.00 C ATOM 0 H LEU A 48 -8.797 -4.973 -5.214 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.338 -7.417 -5.678 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.906 -4.945 -3.958 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.788 -6.294 -3.971 1.00 0.00 H new ATOM 0 HG LEU A 48 -6.586 -4.713 -6.433 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -4.295 -3.704 -6.201 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.306 -3.341 -4.782 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -4.064 -4.613 -4.689 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.616 -5.770 -7.477 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -4.344 -6.717 -5.995 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -5.816 -6.979 -6.960 1.00 0.00 H new ATOM 708 N LYS A 49 -9.401 -7.677 -3.433 1.00 0.00 N ATOM 709 CA LYS A 49 -9.977 -8.402 -2.307 1.00 0.00 C ATOM 710 C LYS A 49 -9.505 -7.810 -0.985 1.00 0.00 C ATOM 711 O LYS A 49 -9.082 -8.516 -0.067 1.00 0.00 O ATOM 712 CB LYS A 49 -9.797 -9.930 -2.428 1.00 0.00 C ATOM 713 CG LYS A 49 -10.697 -10.537 -3.512 1.00 0.00 C ATOM 714 CD LYS A 49 -10.023 -10.641 -4.886 1.00 0.00 C ATOM 715 CE LYS A 49 -11.052 -10.754 -6.016 1.00 0.00 C ATOM 716 NZ LYS A 49 -12.018 -11.848 -5.798 1.00 0.00 N ATOM 0 H LYS A 49 -10.114 -7.273 -4.040 1.00 0.00 H new ATOM 0 HA LYS A 49 -11.058 -8.265 -2.329 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -8.755 -10.154 -2.656 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -10.021 -10.397 -1.469 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -11.012 -11.531 -3.195 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -11.599 -9.931 -3.604 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -9.396 -9.765 -5.051 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -9.366 -11.511 -4.904 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -11.591 -9.811 -6.107 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -10.532 -10.916 -6.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -12.615 -11.957 -6.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -11.504 -12.735 -5.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -12.617 -11.624 -4.977 1.00 0.00 H new ATOM 730 N ILE A 50 -9.598 -6.488 -0.863 1.00 0.00 N ATOM 731 CA ILE A 50 -9.203 -5.773 0.340 1.00 0.00 C ATOM 732 C ILE A 50 -10.491 -5.300 1.036 1.00 0.00 C ATOM 733 O ILE A 50 -11.238 -4.533 0.418 1.00 0.00 O ATOM 734 CB ILE A 50 -8.255 -4.613 -0.025 1.00 0.00 C ATOM 735 CG1 ILE A 50 -7.105 -5.014 -0.982 1.00 0.00 C ATOM 736 CG2 ILE A 50 -7.661 -4.030 1.254 1.00 0.00 C ATOM 737 CD1 ILE A 50 -6.039 -5.949 -0.404 1.00 0.00 C ATOM 0 H ILE A 50 -9.952 -5.882 -1.603 1.00 0.00 H new ATOM 0 HA ILE A 50 -8.648 -6.411 1.027 1.00 0.00 H new ATOM 0 HB ILE A 50 -8.858 -3.879 -0.559 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -7.541 -5.492 -1.859 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -6.613 -4.104 -1.326 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -6.990 -3.209 1.002 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -8.463 -3.660 1.892 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -7.105 -4.804 1.783 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -5.288 -6.159 -1.165 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -5.564 -5.473 0.454 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -6.506 -6.882 -0.088 1.00 0.00 H new ATOM 749 N PRO A 51 -10.791 -5.738 2.277 1.00 0.00 N ATOM 750 CA PRO A 51 -11.991 -5.305 2.989 1.00 0.00 C ATOM 751 C PRO A 51 -11.838 -3.820 3.318 1.00 0.00 C ATOM 752 O PRO A 51 -10.750 -3.390 3.708 1.00 0.00 O ATOM 753 CB PRO A 51 -12.072 -6.172 4.248 1.00 0.00 C ATOM 754 CG PRO A 51 -10.620 -6.577 4.504 1.00 0.00 C ATOM 755 CD PRO A 51 -10.006 -6.644 3.105 1.00 0.00 C ATOM 0 HA PRO A 51 -12.907 -5.420 2.409 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -12.487 -5.618 5.090 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -12.709 -7.043 4.094 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -10.106 -5.848 5.131 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -10.557 -7.538 5.015 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -8.958 -6.345 3.124 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -10.041 -7.660 2.712 1.00 0.00 H new ATOM 763 N GLU A 52 -12.925 -3.050 3.237 1.00 0.00 N ATOM 764 CA GLU A 52 -12.957 -1.606 3.484 1.00 0.00 C ATOM 765 C GLU A 52 -12.261 -1.163 4.777 1.00 0.00 C ATOM 766 O GLU A 52 -11.540 -0.169 4.781 1.00 0.00 O ATOM 767 CB GLU A 52 -14.407 -1.095 3.431 1.00 0.00 C ATOM 768 CG GLU A 52 -15.199 -1.344 4.728 1.00 0.00 C ATOM 769 CD GLU A 52 -16.703 -1.283 4.509 1.00 0.00 C ATOM 770 OE1 GLU A 52 -17.198 -2.147 3.750 1.00 0.00 O ATOM 771 OE2 GLU A 52 -17.364 -0.398 5.107 1.00 0.00 O ATOM 0 H GLU A 52 -13.840 -3.427 2.989 1.00 0.00 H new ATOM 0 HA GLU A 52 -12.373 -1.150 2.684 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -14.398 -0.026 3.221 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -14.923 -1.579 2.602 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -14.933 -2.321 5.131 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -14.913 -0.602 5.474 1.00 0.00 H new ATOM 778 N GLN A 53 -12.419 -1.941 5.851 1.00 0.00 N ATOM 779 CA GLN A 53 -11.875 -1.664 7.172 1.00 0.00 C ATOM 780 C GLN A 53 -10.363 -1.449 7.115 1.00 0.00 C ATOM 781 O GLN A 53 -9.865 -0.426 7.601 1.00 0.00 O ATOM 782 CB GLN A 53 -12.245 -2.815 8.126 1.00 0.00 C ATOM 783 CG GLN A 53 -13.759 -3.080 8.165 1.00 0.00 C ATOM 784 CD GLN A 53 -14.141 -4.126 9.206 1.00 0.00 C ATOM 785 OE1 GLN A 53 -13.777 -4.022 10.373 1.00 0.00 O ATOM 786 NE2 GLN A 53 -14.962 -5.102 8.844 1.00 0.00 N ATOM 0 H GLN A 53 -12.950 -2.812 5.817 1.00 0.00 H new ATOM 0 HA GLN A 53 -12.311 -0.739 7.550 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -11.728 -3.722 7.814 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -11.894 -2.578 9.130 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -14.282 -2.149 8.381 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -14.092 -3.412 7.182 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -15.261 -5.183 7.872 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -15.295 -5.772 9.537 1.00 0.00 H new ATOM 795 N PHE A 54 -9.653 -2.408 6.516 1.00 0.00 N ATOM 796 CA PHE A 54 -8.211 -2.352 6.367 1.00 0.00 C ATOM 797 C PHE A 54 -7.851 -1.504 5.148 1.00 0.00 C ATOM 798 O PHE A 54 -6.909 -0.726 5.233 1.00 0.00 O ATOM 799 CB PHE A 54 -7.630 -3.763 6.248 1.00 0.00 C ATOM 800 CG PHE A 54 -6.249 -3.750 5.627 1.00 0.00 C ATOM 801 CD1 PHE A 54 -6.121 -4.029 4.259 1.00 0.00 C ATOM 802 CD2 PHE A 54 -5.137 -3.296 6.355 1.00 0.00 C ATOM 803 CE1 PHE A 54 -4.870 -3.915 3.625 1.00 0.00 C ATOM 804 CE2 PHE A 54 -3.884 -3.179 5.727 1.00 0.00 C ATOM 805 CZ PHE A 54 -3.747 -3.499 4.364 1.00 0.00 C ATOM 0 H PHE A 54 -10.073 -3.249 6.120 1.00 0.00 H new ATOM 0 HA PHE A 54 -7.777 -1.887 7.252 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -7.580 -4.221 7.236 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -8.295 -4.380 5.644 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -6.987 -4.333 3.689 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -5.244 -3.037 7.398 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -4.772 -4.146 2.575 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -3.027 -2.843 6.291 1.00 0.00 H new ATOM 0 HZ PHE A 54 -2.782 -3.426 3.886 1.00 0.00 H new ATOM 815 N ARG A 55 -8.583 -1.611 4.032 1.00 0.00 N ATOM 816 CA ARG A 55 -8.345 -0.846 2.807 1.00 0.00 C ATOM 817 C ARG A 55 -8.186 0.630 3.127 1.00 0.00 C ATOM 818 O ARG A 55 -7.229 1.261 2.682 1.00 0.00 O ATOM 819 CB ARG A 55 -9.535 -1.042 1.860 1.00 0.00 C ATOM 820 CG ARG A 55 -9.369 -0.274 0.545 1.00 0.00 C ATOM 821 CD ARG A 55 -10.584 -0.386 -0.381 1.00 0.00 C ATOM 822 NE ARG A 55 -11.713 0.424 0.100 1.00 0.00 N ATOM 823 CZ ARG A 55 -12.914 0.546 -0.480 1.00 0.00 C ATOM 824 NH1 ARG A 55 -13.125 0.087 -1.709 1.00 0.00 N ATOM 825 NH2 ARG A 55 -13.886 1.152 0.186 1.00 0.00 N ATOM 0 H ARG A 55 -9.376 -2.248 3.957 1.00 0.00 H new ATOM 0 HA ARG A 55 -7.429 -1.199 2.334 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -9.653 -2.104 1.645 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -10.448 -0.714 2.356 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -9.186 0.777 0.767 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -8.488 -0.647 0.023 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -10.307 -0.064 -1.385 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -10.890 -1.429 -0.454 1.00 0.00 H new ATOM 0 HE ARG A 55 -11.567 0.946 0.964 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -12.368 -0.364 -2.222 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -14.044 0.186 -2.140 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -13.712 1.516 1.123 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -14.808 1.255 -0.238 1.00 0.00 H new ATOM 839 N HIS A 56 -9.107 1.166 3.922 1.00 0.00 N ATOM 840 CA HIS A 56 -9.075 2.558 4.294 1.00 0.00 C ATOM 841 C HIS A 56 -7.815 2.886 5.098 1.00 0.00 C ATOM 842 O HIS A 56 -7.414 4.041 5.116 1.00 0.00 O ATOM 843 CB HIS A 56 -10.386 2.896 5.019 1.00 0.00 C ATOM 844 CG HIS A 56 -10.777 4.350 4.987 1.00 0.00 C ATOM 845 ND1 HIS A 56 -11.459 5.008 5.982 1.00 0.00 N ATOM 846 CD2 HIS A 56 -10.691 5.191 3.909 1.00 0.00 C ATOM 847 CE1 HIS A 56 -11.774 6.225 5.515 1.00 0.00 C ATOM 848 NE2 HIS A 56 -11.316 6.391 4.258 1.00 0.00 N ATOM 0 H HIS A 56 -9.888 0.643 4.319 1.00 0.00 H new ATOM 0 HA HIS A 56 -9.012 3.193 3.410 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -11.190 2.310 4.575 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -10.299 2.582 6.059 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -10.225 4.967 2.961 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -12.321 6.972 6.071 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -11.407 7.225 3.678 1.00 0.00 H new ATOM 856 N ALA A 57 -7.185 1.938 5.796 1.00 0.00 N ATOM 857 CA ALA A 57 -5.968 2.168 6.566 1.00 0.00 C ATOM 858 C ALA A 57 -4.781 2.341 5.616 1.00 0.00 C ATOM 859 O ALA A 57 -4.121 3.377 5.679 1.00 0.00 O ATOM 860 CB ALA A 57 -5.699 1.022 7.553 1.00 0.00 C ATOM 0 H ALA A 57 -7.515 0.974 5.840 1.00 0.00 H new ATOM 0 HA ALA A 57 -6.102 3.079 7.149 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -4.784 1.228 8.109 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -6.535 0.936 8.248 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -5.587 0.087 7.004 1.00 0.00 H new ATOM 866 N ILE A 58 -4.518 1.364 4.740 1.00 0.00 N ATOM 867 CA ILE A 58 -3.418 1.398 3.782 1.00 0.00 C ATOM 868 C ILE A 58 -3.530 2.642 2.909 1.00 0.00 C ATOM 869 O ILE A 58 -2.581 3.419 2.808 1.00 0.00 O ATOM 870 CB ILE A 58 -3.349 0.086 2.936 1.00 0.00 C ATOM 871 CG1 ILE A 58 -2.447 0.289 1.693 1.00 0.00 C ATOM 872 CG2 ILE A 58 -4.709 -0.487 2.493 1.00 0.00 C ATOM 873 CD1 ILE A 58 -2.394 -0.870 0.700 1.00 0.00 C ATOM 0 H ILE A 58 -5.077 0.513 4.680 1.00 0.00 H new ATOM 0 HA ILE A 58 -2.478 1.454 4.331 1.00 0.00 H new ATOM 0 HB ILE A 58 -2.923 -0.654 3.614 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -2.789 1.178 1.163 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -1.433 0.493 2.036 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -4.549 -1.396 1.913 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -5.310 -0.719 3.372 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -5.231 0.248 1.880 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -1.732 -0.611 -0.126 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -2.017 -1.762 1.201 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -3.395 -1.066 0.315 1.00 0.00 H new ATOM 885 N TRP A 59 -4.696 2.810 2.278 1.00 0.00 N ATOM 886 CA TRP A 59 -4.927 3.918 1.380 1.00 0.00 C ATOM 887 C TRP A 59 -4.777 5.249 2.111 1.00 0.00 C ATOM 888 O TRP A 59 -3.996 6.086 1.664 1.00 0.00 O ATOM 889 CB TRP A 59 -6.257 3.722 0.648 1.00 0.00 C ATOM 890 CG TRP A 59 -6.249 4.277 -0.739 1.00 0.00 C ATOM 891 CD1 TRP A 59 -5.630 3.735 -1.813 1.00 0.00 C ATOM 892 CD2 TRP A 59 -6.841 5.515 -1.214 1.00 0.00 C ATOM 893 NE1 TRP A 59 -5.838 4.529 -2.922 1.00 0.00 N ATOM 894 CE2 TRP A 59 -6.609 5.632 -2.615 1.00 0.00 C ATOM 895 CE3 TRP A 59 -7.535 6.558 -0.577 1.00 0.00 C ATOM 896 CZ2 TRP A 59 -7.101 6.717 -3.356 1.00 0.00 C ATOM 897 CZ3 TRP A 59 -8.019 7.656 -1.308 1.00 0.00 C ATOM 898 CH2 TRP A 59 -7.819 7.725 -2.695 1.00 0.00 C ATOM 0 H TRP A 59 -5.493 2.181 2.382 1.00 0.00 H new ATOM 0 HA TRP A 59 -4.164 3.946 0.602 1.00 0.00 H new ATOM 0 HB2 TRP A 59 -6.488 2.658 0.606 1.00 0.00 H new ATOM 0 HB3 TRP A 59 -7.053 4.199 1.219 1.00 0.00 H new ATOM 0 HD1 TRP A 59 -5.059 2.818 -1.804 1.00 0.00 H new ATOM 0 HE1 TRP A 59 -5.469 4.327 -3.851 1.00 0.00 H new ATOM 0 HE3 TRP A 59 -7.699 6.515 0.490 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 -6.929 6.776 -4.421 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 -8.547 8.450 -0.800 1.00 0.00 H new ATOM 0 HH2 TRP A 59 -8.219 8.557 -3.256 1.00 0.00 H new ATOM 909 N LYS A 60 -5.450 5.446 3.256 1.00 0.00 N ATOM 910 CA LYS A 60 -5.312 6.701 3.995 1.00 0.00 C ATOM 911 C LYS A 60 -3.852 6.937 4.339 1.00 0.00 C ATOM 912 O LYS A 60 -3.406 8.073 4.222 1.00 0.00 O ATOM 913 CB LYS A 60 -6.178 6.708 5.268 1.00 0.00 C ATOM 914 CG LYS A 60 -6.250 8.071 5.971 1.00 0.00 C ATOM 915 CD LYS A 60 -5.281 8.305 7.142 1.00 0.00 C ATOM 916 CE LYS A 60 -5.805 7.785 8.493 1.00 0.00 C ATOM 917 NZ LYS A 60 -5.491 6.363 8.751 1.00 0.00 N ATOM 0 H LYS A 60 -6.081 4.766 3.679 1.00 0.00 H new ATOM 0 HA LYS A 60 -5.666 7.512 3.358 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -7.188 6.391 5.009 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -5.783 5.971 5.967 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -6.074 8.846 5.225 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -7.266 8.209 6.340 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -4.332 7.818 6.919 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -5.079 9.373 7.227 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -5.381 8.391 9.294 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -6.886 7.920 8.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -5.737 6.126 9.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -6.039 5.763 8.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -4.475 6.199 8.600 1.00 0.00 H new ATOM 931 N GLY A 61 -3.125 5.899 4.745 1.00 0.00 N ATOM 932 CA GLY A 61 -1.729 5.978 5.128 1.00 0.00 C ATOM 933 C GLY A 61 -0.826 6.498 4.019 1.00 0.00 C ATOM 934 O GLY A 61 -0.070 7.433 4.250 1.00 0.00 O ATOM 0 H GLY A 61 -3.507 4.956 4.817 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -1.635 6.628 5.998 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -1.387 4.989 5.431 1.00 0.00 H new ATOM 938 N ILE A 62 -0.908 5.931 2.813 1.00 0.00 N ATOM 939 CA ILE A 62 -0.041 6.372 1.724 1.00 0.00 C ATOM 940 C ILE A 62 -0.460 7.722 1.168 1.00 0.00 C ATOM 941 O ILE A 62 0.390 8.557 0.861 1.00 0.00 O ATOM 942 CB ILE A 62 0.067 5.269 0.662 1.00 0.00 C ATOM 943 CG1 ILE A 62 1.397 5.361 -0.116 1.00 0.00 C ATOM 944 CG2 ILE A 62 -1.116 5.209 -0.319 1.00 0.00 C ATOM 945 CD1 ILE A 62 2.623 4.942 0.705 1.00 0.00 C ATOM 0 H ILE A 62 -1.554 5.180 2.571 1.00 0.00 H new ATOM 0 HA ILE A 62 0.963 6.538 2.116 1.00 0.00 H new ATOM 0 HB ILE A 62 0.039 4.338 1.229 1.00 0.00 H new ATOM 0 HG12 ILE A 62 1.333 4.731 -1.003 1.00 0.00 H new ATOM 0 HG13 ILE A 62 1.535 6.385 -0.462 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -0.956 4.402 -1.033 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -2.038 5.027 0.233 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -1.194 6.156 -0.853 1.00 0.00 H new ATOM 0 HD11 ILE A 62 3.520 5.033 0.092 1.00 0.00 H new ATOM 0 HD12 ILE A 62 2.714 5.587 1.579 1.00 0.00 H new ATOM 0 HD13 ILE A 62 2.508 3.907 1.028 1.00 0.00 H new ATOM 957 N LEU A 63 -1.770 7.952 1.059 1.00 0.00 N ATOM 958 CA LEU A 63 -2.270 9.220 0.555 1.00 0.00 C ATOM 959 C LEU A 63 -1.848 10.316 1.539 1.00 0.00 C ATOM 960 O LEU A 63 -1.598 11.444 1.129 1.00 0.00 O ATOM 961 CB LEU A 63 -3.800 9.163 0.376 1.00 0.00 C ATOM 962 CG LEU A 63 -4.310 8.683 -1.000 1.00 0.00 C ATOM 963 CD1 LEU A 63 -4.109 9.773 -2.053 1.00 0.00 C ATOM 964 CD2 LEU A 63 -3.666 7.396 -1.522 1.00 0.00 C ATOM 0 H LEU A 63 -2.494 7.279 1.312 1.00 0.00 H new ATOM 0 HA LEU A 63 -1.850 9.438 -0.427 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -4.210 8.504 1.142 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -4.204 10.158 0.562 1.00 0.00 H new ATOM 0 HG LEU A 63 -5.365 8.464 -0.834 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -4.474 9.419 -3.017 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -4.661 10.666 -1.762 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -3.048 10.012 -2.132 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -4.092 7.144 -2.493 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -2.591 7.543 -1.624 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -3.856 6.584 -0.821 1.00 0.00 H new ATOM 976 N ASP A 64 -1.780 9.987 2.827 1.00 0.00 N ATOM 977 CA ASP A 64 -1.391 10.912 3.903 1.00 0.00 C ATOM 978 C ASP A 64 0.107 11.199 3.850 1.00 0.00 C ATOM 979 O ASP A 64 0.539 12.331 4.045 1.00 0.00 O ATOM 980 CB ASP A 64 -1.773 10.308 5.258 1.00 0.00 C ATOM 981 CG ASP A 64 -1.261 11.071 6.471 1.00 0.00 C ATOM 982 OD1 ASP A 64 -0.530 10.446 7.284 1.00 0.00 O ATOM 983 OD2 ASP A 64 -1.777 12.171 6.750 1.00 0.00 O ATOM 0 H ASP A 64 -1.998 9.050 3.165 1.00 0.00 H new ATOM 0 HA ASP A 64 -1.920 11.856 3.769 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -2.860 10.247 5.318 1.00 0.00 H new ATOM 0 HB3 ASP A 64 -1.394 9.287 5.303 1.00 0.00 H new ATOM 988 N HIS A 65 0.888 10.163 3.555 1.00 0.00 N ATOM 989 CA HIS A 65 2.334 10.210 3.455 1.00 0.00 C ATOM 990 C HIS A 65 2.691 11.163 2.334 1.00 0.00 C ATOM 991 O HIS A 65 3.413 12.124 2.577 1.00 0.00 O ATOM 992 CB HIS A 65 2.914 8.806 3.233 1.00 0.00 C ATOM 993 CG HIS A 65 4.359 8.791 2.792 1.00 0.00 C ATOM 994 ND1 HIS A 65 5.417 9.464 3.369 1.00 0.00 N ATOM 995 CD2 HIS A 65 4.835 8.146 1.682 1.00 0.00 C ATOM 996 CE1 HIS A 65 6.514 9.198 2.637 1.00 0.00 C ATOM 997 NE2 HIS A 65 6.207 8.401 1.597 1.00 0.00 N ATOM 0 H HIS A 65 0.510 9.233 3.373 1.00 0.00 H new ATOM 0 HA HIS A 65 2.771 10.572 4.385 1.00 0.00 H new ATOM 0 HB2 HIS A 65 2.823 8.238 4.159 1.00 0.00 H new ATOM 0 HB3 HIS A 65 2.313 8.292 2.483 1.00 0.00 H new ATOM 0 HD2 HIS A 65 4.255 7.548 0.995 1.00 0.00 H new ATOM 0 HE1 HIS A 65 7.504 9.572 2.854 1.00 0.00 H new ATOM 0 HE2 HIS A 65 6.849 8.051 0.886 1.00 0.00 H new ATOM 1005 N ARG A 66 2.175 10.945 1.120 1.00 0.00 N ATOM 1006 CA ARG A 66 2.494 11.854 0.035 1.00 0.00 C ATOM 1007 C ARG A 66 1.896 13.227 0.323 1.00 0.00 C ATOM 1008 O ARG A 66 2.469 14.213 -0.132 1.00 0.00 O ATOM 1009 CB ARG A 66 2.088 11.274 -1.333 1.00 0.00 C ATOM 1010 CG ARG A 66 0.579 11.063 -1.551 1.00 0.00 C ATOM 1011 CD ARG A 66 -0.132 12.346 -2.002 1.00 0.00 C ATOM 1012 NE ARG A 66 -1.511 12.429 -1.495 1.00 0.00 N ATOM 1013 CZ ARG A 66 -2.499 13.177 -1.995 1.00 0.00 C ATOM 1014 NH1 ARG A 66 -2.304 13.920 -3.078 1.00 0.00 N ATOM 1015 NH2 ARG A 66 -3.688 13.195 -1.398 1.00 0.00 N ATOM 0 H ARG A 66 1.556 10.172 0.876 1.00 0.00 H new ATOM 0 HA ARG A 66 3.575 11.981 -0.025 1.00 0.00 H new ATOM 0 HB2 ARG A 66 2.459 11.939 -2.113 1.00 0.00 H new ATOM 0 HB3 ARG A 66 2.592 10.317 -1.464 1.00 0.00 H new ATOM 0 HG2 ARG A 66 0.428 10.285 -2.299 1.00 0.00 H new ATOM 0 HG3 ARG A 66 0.127 10.707 -0.625 1.00 0.00 H new ATOM 0 HD2 ARG A 66 0.432 13.212 -1.656 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -0.145 12.388 -3.091 1.00 0.00 H new ATOM 0 HE ARG A 66 -1.735 11.858 -0.680 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -1.393 13.924 -3.537 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -3.065 14.487 -3.451 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -3.846 12.638 -0.558 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -4.442 13.766 -1.780 1.00 0.00 H new ATOM 1029 N GLN A 67 0.758 13.311 1.032 1.00 0.00 N ATOM 1030 CA GLN A 67 0.145 14.601 1.323 1.00 0.00 C ATOM 1031 C GLN A 67 0.930 15.428 2.357 1.00 0.00 C ATOM 1032 O GLN A 67 0.774 16.653 2.358 1.00 0.00 O ATOM 1033 CB GLN A 67 -1.311 14.347 1.741 1.00 0.00 C ATOM 1034 CG GLN A 67 -2.134 15.602 1.973 1.00 0.00 C ATOM 1035 CD GLN A 67 -3.586 15.257 2.291 1.00 0.00 C ATOM 1036 OE1 GLN A 67 -4.407 15.024 1.402 1.00 0.00 O ATOM 1037 NE2 GLN A 67 -3.966 15.204 3.552 1.00 0.00 N ATOM 0 H GLN A 67 0.255 12.507 1.407 1.00 0.00 H new ATOM 0 HA GLN A 67 0.166 15.220 0.426 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -1.796 13.748 0.970 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -1.314 13.753 2.655 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -1.705 16.175 2.795 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -2.093 16.236 1.087 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -3.294 15.395 4.296 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -4.932 14.972 3.784 1.00 0.00 H new ATOM 1046 N LEU A 68 1.781 14.804 3.181 1.00 0.00 N ATOM 1047 CA LEU A 68 2.573 15.475 4.212 1.00 0.00 C ATOM 1048 C LEU A 68 4.068 15.552 3.900 1.00 0.00 C ATOM 1049 O LEU A 68 4.713 16.526 4.286 1.00 0.00 O ATOM 1050 CB LEU A 68 2.372 14.736 5.544 1.00 0.00 C ATOM 1051 CG LEU A 68 0.981 14.968 6.161 1.00 0.00 C ATOM 1052 CD1 LEU A 68 0.773 14.020 7.340 1.00 0.00 C ATOM 1053 CD2 LEU A 68 0.823 16.407 6.662 1.00 0.00 C ATOM 0 H LEU A 68 1.939 13.797 3.146 1.00 0.00 H new ATOM 0 HA LEU A 68 2.219 16.505 4.260 1.00 0.00 H new ATOM 0 HB2 LEU A 68 2.519 13.668 5.385 1.00 0.00 H new ATOM 0 HB3 LEU A 68 3.135 15.061 6.251 1.00 0.00 H new ATOM 0 HG LEU A 68 0.241 14.781 5.383 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -0.213 14.189 7.773 1.00 0.00 H new ATOM 0 HD12 LEU A 68 0.846 12.989 6.995 1.00 0.00 H new ATOM 0 HD13 LEU A 68 1.537 14.205 8.095 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -0.171 16.536 7.091 1.00 0.00 H new ATOM 0 HD22 LEU A 68 1.576 16.612 7.423 1.00 0.00 H new ATOM 0 HD23 LEU A 68 0.951 17.098 5.829 1.00 0.00 H new