USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 497 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 34 SER OG : rot -74:sc= 1.29 USER MOD Set 1.2: A 37 GLN : amide:sc= 1.41 K(o=2.7,f=-6.4!) USER MOD Set 2.1: A 17 LYS NZ :NH3+ 173:sc= 1.29 (180deg=0) USER MOD Set 2.2: A 19 ASN : amide:sc= 1.06 K(o=2.3,f=-4.8) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.11 X(o=-0.11,f=0) USER MOD Single : A 30 GLN : amide:sc= 0.959 K(o=0.96,f=-2.6!) USER MOD Single : A 36 THR OG1 : rot 98:sc= 1.22 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0.954 (180deg=0.954) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 MET CE :methyl 163:sc= 0 (180deg=-0.085) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0.0541 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 MET CE :methyl -148:sc= -0.055 (180deg=-0.283) USER MOD Single : A 62 SER OG : rot 10:sc= 0.333 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 152 N TYR A 13 -6.115 5.163 -4.275 1.00 0.00 N ATOM 153 CA TYR A 13 -5.027 4.979 -3.339 1.00 0.00 C ATOM 154 C TYR A 13 -5.565 5.403 -1.974 1.00 0.00 C ATOM 155 O TYR A 13 -5.694 6.593 -1.687 1.00 0.00 O ATOM 156 CB TYR A 13 -3.823 5.810 -3.812 1.00 0.00 C ATOM 157 CG TYR A 13 -3.023 5.170 -4.941 1.00 0.00 C ATOM 158 CD1 TYR A 13 -3.620 4.918 -6.192 1.00 0.00 C ATOM 159 CD2 TYR A 13 -1.671 4.826 -4.745 1.00 0.00 C ATOM 160 CE1 TYR A 13 -2.900 4.283 -7.216 1.00 0.00 C ATOM 161 CE2 TYR A 13 -0.939 4.196 -5.769 1.00 0.00 C ATOM 162 CZ TYR A 13 -1.559 3.904 -7.002 1.00 0.00 C ATOM 163 OH TYR A 13 -0.869 3.310 -8.010 1.00 0.00 O ATOM 0 HA TYR A 13 -4.677 3.949 -3.273 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.178 6.786 -4.142 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.160 5.982 -2.964 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.643 5.217 -6.365 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.193 5.047 -3.802 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.373 4.085 -8.167 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.097 3.936 -5.611 1.00 0.00 H new ATOM 0 HH TYR A 13 0.042 3.109 -7.709 1.00 0.00 H new ATOM 173 N ASP A 14 -5.915 4.422 -1.145 1.00 0.00 N ATOM 174 CA ASP A 14 -6.544 4.618 0.153 1.00 0.00 C ATOM 175 C ASP A 14 -5.452 4.685 1.190 1.00 0.00 C ATOM 176 O ASP A 14 -4.762 3.696 1.460 1.00 0.00 O ATOM 177 CB ASP A 14 -7.459 3.458 0.556 1.00 0.00 C ATOM 178 CG ASP A 14 -8.720 3.409 -0.278 1.00 0.00 C ATOM 179 OD1 ASP A 14 -9.715 4.052 0.107 1.00 0.00 O ATOM 180 OD2 ASP A 14 -8.694 2.703 -1.316 1.00 0.00 O ATOM 0 H ASP A 14 -5.762 3.438 -1.368 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.143 5.526 0.089 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.919 2.517 0.450 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.725 3.556 1.608 1.00 0.00 H new ATOM 185 N LYS A 15 -5.320 5.830 1.848 1.00 0.00 N ATOM 186 CA LYS A 15 -4.477 5.876 3.036 1.00 0.00 C ATOM 187 C LYS A 15 -5.255 5.375 4.252 1.00 0.00 C ATOM 188 O LYS A 15 -4.701 5.303 5.348 1.00 0.00 O ATOM 189 CB LYS A 15 -3.773 7.244 3.166 1.00 0.00 C ATOM 190 CG LYS A 15 -3.209 7.761 1.818 1.00 0.00 C ATOM 191 CD LYS A 15 -1.820 8.424 1.851 1.00 0.00 C ATOM 192 CE LYS A 15 -1.870 9.916 2.198 1.00 0.00 C ATOM 193 NZ LYS A 15 -0.520 10.500 2.332 1.00 0.00 N ATOM 0 H LYS A 15 -5.768 6.710 1.592 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.642 5.180 2.950 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.478 7.974 3.563 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.960 7.162 3.887 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.168 6.922 1.124 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.918 8.480 1.407 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.196 7.909 2.581 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.342 8.300 0.879 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.420 10.450 1.423 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.418 10.053 3.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.600 11.510 2.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.003 10.009 3.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.005 10.393 1.435 1.00 0.00 H new ATOM 207 N GLU A 16 -6.504 4.945 4.081 1.00 0.00 N ATOM 208 CA GLU A 16 -7.439 4.705 5.153 1.00 0.00 C ATOM 209 C GLU A 16 -7.712 3.212 5.241 1.00 0.00 C ATOM 210 O GLU A 16 -7.430 2.627 6.288 1.00 0.00 O ATOM 211 CB GLU A 16 -8.681 5.565 4.902 1.00 0.00 C ATOM 212 CG GLU A 16 -8.325 7.042 5.141 1.00 0.00 C ATOM 213 CD GLU A 16 -9.304 7.999 4.479 1.00 0.00 C ATOM 214 OE1 GLU A 16 -10.536 7.796 4.568 1.00 0.00 O ATOM 215 OE2 GLU A 16 -8.817 8.958 3.834 1.00 0.00 O ATOM 0 H GLU A 16 -6.895 4.751 3.159 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.046 4.996 6.127 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -9.036 5.424 3.881 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.490 5.261 5.566 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -8.303 7.237 6.213 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.322 7.235 4.761 1.00 0.00 H new ATOM 222 N LYS A 17 -8.268 2.591 4.192 1.00 0.00 N ATOM 223 CA LYS A 17 -8.632 1.171 4.239 1.00 0.00 C ATOM 224 C LYS A 17 -7.393 0.295 4.105 1.00 0.00 C ATOM 225 O LYS A 17 -6.402 0.725 3.510 1.00 0.00 O ATOM 226 CB LYS A 17 -9.748 0.841 3.229 1.00 0.00 C ATOM 227 CG LYS A 17 -9.285 0.388 1.834 1.00 0.00 C ATOM 228 CD LYS A 17 -10.419 0.318 0.795 1.00 0.00 C ATOM 229 CE LYS A 17 -11.438 -0.792 1.116 1.00 0.00 C ATOM 230 NZ LYS A 17 -11.465 -1.883 0.118 1.00 0.00 N ATOM 0 H LYS A 17 -8.474 3.049 3.304 1.00 0.00 H new ATOM 0 HA LYS A 17 -9.057 0.945 5.217 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -10.375 0.057 3.654 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -10.377 1.723 3.112 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -8.518 1.075 1.475 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.820 -0.594 1.917 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -10.932 1.279 0.755 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -9.993 0.143 -0.193 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.207 -1.213 2.095 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.432 -0.351 1.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -12.083 -2.648 0.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -11.829 -1.518 -0.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -10.502 -2.251 -0.020 1.00 0.00 H new ATOM 244 N LEU A 18 -7.442 -0.926 4.642 1.00 0.00 N ATOM 245 CA LEU A 18 -6.345 -1.873 4.493 1.00 0.00 C ATOM 246 C LEU A 18 -6.530 -2.542 3.140 1.00 0.00 C ATOM 247 O LEU A 18 -7.376 -3.428 3.003 1.00 0.00 O ATOM 248 CB LEU A 18 -6.276 -2.916 5.623 1.00 0.00 C ATOM 249 CG LEU A 18 -6.312 -2.431 7.082 1.00 0.00 C ATOM 250 CD1 LEU A 18 -5.687 -3.502 7.981 1.00 0.00 C ATOM 251 CD2 LEU A 18 -5.580 -1.113 7.314 1.00 0.00 C ATOM 0 H LEU A 18 -8.232 -1.278 5.183 1.00 0.00 H new ATOM 0 HA LEU A 18 -5.397 -1.339 4.554 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -7.107 -3.608 5.485 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.358 -3.489 5.488 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.361 -2.258 7.323 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.709 -3.165 9.017 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.252 -4.429 7.889 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.654 -3.675 7.677 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.650 -0.838 8.366 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.532 -1.226 7.038 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -6.034 -0.332 6.704 1.00 0.00 H new ATOM 263 N ASN A 19 -5.785 -2.077 2.137 1.00 0.00 N ATOM 264 CA ASN A 19 -5.981 -2.473 0.744 1.00 0.00 C ATOM 265 C ASN A 19 -4.708 -2.919 0.039 1.00 0.00 C ATOM 266 O ASN A 19 -4.791 -3.235 -1.143 1.00 0.00 O ATOM 267 CB ASN A 19 -6.606 -1.329 -0.071 1.00 0.00 C ATOM 268 CG ASN A 19 -7.737 -1.868 -0.932 1.00 0.00 C ATOM 269 OD1 ASN A 19 -8.803 -2.183 -0.419 1.00 0.00 O ATOM 270 ND2 ASN A 19 -7.566 -1.974 -2.234 1.00 0.00 N ATOM 0 H ASN A 19 -5.024 -1.411 2.270 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.651 -3.331 0.792 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -6.983 -0.557 0.599 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -5.848 -0.862 -0.700 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -8.325 -2.320 -2.821 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.675 -1.710 -2.655 1.00 0.00 H new ATOM 277 N TRP A 20 -3.546 -2.907 0.700 1.00 0.00 N ATOM 278 CA TRP A 20 -2.254 -3.111 0.055 1.00 0.00 C ATOM 279 C TRP A 20 -1.509 -4.251 0.739 1.00 0.00 C ATOM 280 O TRP A 20 -1.241 -4.202 1.940 1.00 0.00 O ATOM 281 CB TRP A 20 -1.468 -1.800 0.057 1.00 0.00 C ATOM 282 CG TRP A 20 -2.081 -0.719 -0.772 1.00 0.00 C ATOM 283 CD1 TRP A 20 -3.076 0.111 -0.385 1.00 0.00 C ATOM 284 CD2 TRP A 20 -1.754 -0.353 -2.143 1.00 0.00 C ATOM 285 NE1 TRP A 20 -3.454 0.892 -1.461 1.00 0.00 N ATOM 286 CE2 TRP A 20 -2.607 0.718 -2.537 1.00 0.00 C ATOM 287 CE3 TRP A 20 -0.793 -0.803 -3.076 1.00 0.00 C ATOM 288 CZ2 TRP A 20 -2.485 1.333 -3.793 1.00 0.00 C ATOM 289 CZ3 TRP A 20 -0.647 -0.180 -4.332 1.00 0.00 C ATOM 290 CH2 TRP A 20 -1.493 0.888 -4.684 1.00 0.00 C ATOM 0 H TRP A 20 -3.480 -2.754 1.706 1.00 0.00 H new ATOM 0 HA TRP A 20 -2.391 -3.402 -0.986 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -1.375 -1.447 1.084 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -0.459 -1.994 -0.306 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -3.506 0.156 0.605 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -4.259 1.519 -1.460 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -0.159 -1.640 -2.822 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -3.147 2.140 -4.072 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 0.111 -0.521 -5.021 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -1.379 1.369 -5.644 1.00 0.00 H new ATOM 301 N LEU A 21 -1.232 -5.304 -0.019 1.00 0.00 N ATOM 302 CA LEU A 21 -0.520 -6.502 0.392 1.00 0.00 C ATOM 303 C LEU A 21 0.974 -6.300 0.121 1.00 0.00 C ATOM 304 O LEU A 21 1.350 -5.504 -0.748 1.00 0.00 O ATOM 305 CB LEU A 21 -1.050 -7.681 -0.448 1.00 0.00 C ATOM 306 CG LEU A 21 -2.546 -8.014 -0.247 1.00 0.00 C ATOM 307 CD1 LEU A 21 -3.003 -8.995 -1.327 1.00 0.00 C ATOM 308 CD2 LEU A 21 -2.801 -8.631 1.131 1.00 0.00 C ATOM 0 H LEU A 21 -1.517 -5.344 -0.997 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.669 -6.704 1.453 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.882 -7.459 -1.502 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.462 -8.568 -0.211 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.110 -7.084 -0.318 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.058 -9.229 -1.184 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.861 -8.546 -2.310 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.416 -9.911 -1.258 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.863 -8.853 1.239 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.226 -9.552 1.230 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.496 -7.928 1.906 1.00 0.00 H new ATOM 320 N TYR A 22 1.832 -7.052 0.820 1.00 0.00 N ATOM 321 CA TYR A 22 3.243 -7.169 0.470 1.00 0.00 C ATOM 322 C TYR A 22 3.745 -8.584 0.775 1.00 0.00 C ATOM 323 O TYR A 22 3.199 -9.265 1.646 1.00 0.00 O ATOM 324 CB TYR A 22 4.079 -6.080 1.164 1.00 0.00 C ATOM 325 CG TYR A 22 4.455 -6.331 2.612 1.00 0.00 C ATOM 326 CD1 TYR A 22 5.573 -7.128 2.915 1.00 0.00 C ATOM 327 CD2 TYR A 22 3.741 -5.711 3.655 1.00 0.00 C ATOM 328 CE1 TYR A 22 5.927 -7.381 4.248 1.00 0.00 C ATOM 329 CE2 TYR A 22 4.123 -5.919 4.994 1.00 0.00 C ATOM 330 CZ TYR A 22 5.195 -6.786 5.295 1.00 0.00 C ATOM 331 OH TYR A 22 5.547 -7.043 6.584 1.00 0.00 O ATOM 0 H TYR A 22 1.564 -7.594 1.642 1.00 0.00 H new ATOM 0 HA TYR A 22 3.359 -7.006 -0.601 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.997 -5.940 0.593 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.526 -5.142 1.113 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.164 -7.549 2.115 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.899 -5.075 3.428 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.760 -8.031 4.472 1.00 0.00 H new ATOM 0 HE2 TYR A 22 3.596 -5.415 5.791 1.00 0.00 H new ATOM 0 HH TYR A 22 4.948 -6.559 7.190 1.00 0.00 H new ATOM 341 N LYS A 23 4.793 -9.015 0.062 1.00 0.00 N ATOM 342 CA LYS A 23 5.526 -10.258 0.288 1.00 0.00 C ATOM 343 C LYS A 23 6.759 -9.957 1.140 1.00 0.00 C ATOM 344 O LYS A 23 7.561 -9.108 0.746 1.00 0.00 O ATOM 345 CB LYS A 23 5.963 -10.871 -1.056 1.00 0.00 C ATOM 346 CG LYS A 23 5.924 -12.406 -1.000 1.00 0.00 C ATOM 347 CD LYS A 23 7.088 -13.061 -1.759 1.00 0.00 C ATOM 348 CE LYS A 23 6.613 -14.070 -2.800 1.00 0.00 C ATOM 349 NZ LYS A 23 7.749 -14.827 -3.367 1.00 0.00 N ATOM 0 H LYS A 23 5.166 -8.480 -0.722 1.00 0.00 H new ATOM 0 HA LYS A 23 4.881 -10.970 0.803 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.308 -10.516 -1.852 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.972 -10.538 -1.301 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.949 -12.727 0.041 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.981 -12.756 -1.419 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.678 -12.287 -2.250 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.746 -13.560 -1.048 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.904 -14.761 -2.344 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.084 -13.551 -3.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.397 -15.506 -4.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.413 -14.168 -3.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.238 -15.341 -2.606 1.00 0.00 H new ATOM 363 N ASP A 24 6.900 -10.586 2.297 1.00 0.00 N ATOM 364 CA ASP A 24 8.020 -10.404 3.224 1.00 0.00 C ATOM 365 C ASP A 24 9.274 -11.180 2.752 1.00 0.00 C ATOM 366 O ASP A 24 9.205 -11.911 1.754 1.00 0.00 O ATOM 367 CB ASP A 24 7.533 -10.748 4.653 1.00 0.00 C ATOM 368 CG ASP A 24 7.563 -12.226 5.058 1.00 0.00 C ATOM 369 OD1 ASP A 24 8.048 -13.073 4.285 1.00 0.00 O ATOM 370 OD2 ASP A 24 7.095 -12.533 6.176 1.00 0.00 O ATOM 0 H ASP A 24 6.215 -11.263 2.634 1.00 0.00 H new ATOM 0 HA ASP A 24 8.350 -9.365 3.242 1.00 0.00 H new ATOM 0 HB2 ASP A 24 8.143 -10.189 5.363 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.510 -10.388 4.759 1.00 0.00 H new ATOM 375 N PRO A 25 10.444 -11.040 3.412 1.00 0.00 N ATOM 376 CA PRO A 25 11.668 -11.733 3.013 1.00 0.00 C ATOM 377 C PRO A 25 11.776 -13.165 3.571 1.00 0.00 C ATOM 378 O PRO A 25 12.734 -13.868 3.238 1.00 0.00 O ATOM 379 CB PRO A 25 12.806 -10.834 3.502 1.00 0.00 C ATOM 380 CG PRO A 25 12.242 -10.215 4.776 1.00 0.00 C ATOM 381 CD PRO A 25 10.739 -10.116 4.503 1.00 0.00 C ATOM 0 HA PRO A 25 11.695 -11.882 1.934 1.00 0.00 H new ATOM 0 HB2 PRO A 25 13.713 -11.405 3.700 1.00 0.00 H new ATOM 0 HB3 PRO A 25 13.063 -10.073 2.765 1.00 0.00 H new ATOM 0 HG2 PRO A 25 12.450 -10.836 5.648 1.00 0.00 H new ATOM 0 HG3 PRO A 25 12.678 -9.235 4.971 1.00 0.00 H new ATOM 0 HD2 PRO A 25 10.167 -10.375 5.394 1.00 0.00 H new ATOM 0 HD3 PRO A 25 10.462 -9.097 4.232 1.00 0.00 H new ATOM 389 N GLN A 26 10.827 -13.627 4.395 1.00 0.00 N ATOM 390 CA GLN A 26 10.624 -15.054 4.640 1.00 0.00 C ATOM 391 C GLN A 26 9.966 -15.697 3.409 1.00 0.00 C ATOM 392 O GLN A 26 10.150 -16.890 3.166 1.00 0.00 O ATOM 393 CB GLN A 26 9.760 -15.287 5.897 1.00 0.00 C ATOM 394 CG GLN A 26 10.488 -14.985 7.211 1.00 0.00 C ATOM 395 CD GLN A 26 10.268 -13.570 7.755 1.00 0.00 C ATOM 396 OE1 GLN A 26 9.512 -13.359 8.697 1.00 0.00 O ATOM 397 NE2 GLN A 26 11.007 -12.578 7.296 1.00 0.00 N ATOM 0 H GLN A 26 10.183 -13.023 4.906 1.00 0.00 H new ATOM 0 HA GLN A 26 11.594 -15.519 4.816 1.00 0.00 H new ATOM 0 HB2 GLN A 26 8.868 -14.663 5.835 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.424 -16.324 5.909 1.00 0.00 H new ATOM 0 HG2 GLN A 26 10.163 -15.703 7.964 1.00 0.00 H new ATOM 0 HG3 GLN A 26 11.557 -15.140 7.062 1.00 0.00 H new ATOM 0 HE21 GLN A 26 11.642 -12.735 6.513 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.944 -11.654 7.724 1.00 0.00 H new ATOM 406 N GLY A 27 9.244 -14.908 2.610 1.00 0.00 N ATOM 407 CA GLY A 27 8.559 -15.292 1.392 1.00 0.00 C ATOM 408 C GLY A 27 7.038 -15.222 1.531 1.00 0.00 C ATOM 409 O GLY A 27 6.349 -15.512 0.553 1.00 0.00 O ATOM 0 H GLY A 27 9.119 -13.917 2.819 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.877 -14.640 0.579 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.850 -16.307 1.119 1.00 0.00 H new ATOM 413 N LEU A 28 6.504 -14.883 2.706 1.00 0.00 N ATOM 414 CA LEU A 28 5.081 -14.952 3.025 1.00 0.00 C ATOM 415 C LEU A 28 4.400 -13.664 2.572 1.00 0.00 C ATOM 416 O LEU A 28 4.969 -12.582 2.697 1.00 0.00 O ATOM 417 CB LEU A 28 4.896 -15.113 4.547 1.00 0.00 C ATOM 418 CG LEU A 28 5.099 -16.515 5.150 1.00 0.00 C ATOM 419 CD1 LEU A 28 4.127 -17.541 4.561 1.00 0.00 C ATOM 420 CD2 LEU A 28 6.536 -17.024 5.034 1.00 0.00 C ATOM 0 H LEU A 28 7.069 -14.543 3.484 1.00 0.00 H new ATOM 0 HA LEU A 28 4.638 -15.806 2.513 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.588 -14.432 5.042 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.888 -14.783 4.799 1.00 0.00 H new ATOM 0 HG LEU A 28 4.883 -16.400 6.212 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.307 -18.515 5.016 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.102 -17.230 4.764 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.279 -17.610 3.484 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.607 -18.017 5.479 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.820 -17.076 3.983 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.207 -16.343 5.558 1.00 0.00 H new ATOM 432 N VAL A 29 3.167 -13.752 2.072 1.00 0.00 N ATOM 433 CA VAL A 29 2.326 -12.578 1.844 1.00 0.00 C ATOM 434 C VAL A 29 1.686 -12.214 3.185 1.00 0.00 C ATOM 435 O VAL A 29 1.127 -13.090 3.851 1.00 0.00 O ATOM 436 CB VAL A 29 1.297 -12.855 0.730 1.00 0.00 C ATOM 437 CG1 VAL A 29 0.351 -11.662 0.518 1.00 0.00 C ATOM 438 CG2 VAL A 29 2.038 -13.134 -0.587 1.00 0.00 C ATOM 0 H VAL A 29 2.725 -14.635 1.815 1.00 0.00 H new ATOM 0 HA VAL A 29 2.909 -11.728 1.490 1.00 0.00 H new ATOM 0 HB VAL A 29 0.702 -13.717 1.033 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.359 -11.897 -0.275 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.191 -11.459 1.442 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.931 -10.783 0.237 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.314 -13.330 -1.377 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.642 -12.267 -0.855 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.685 -14.003 -0.464 1.00 0.00 H new ATOM 448 N GLN A 30 1.776 -10.940 3.576 1.00 0.00 N ATOM 449 CA GLN A 30 1.219 -10.393 4.811 1.00 0.00 C ATOM 450 C GLN A 30 0.097 -9.402 4.488 1.00 0.00 C ATOM 451 O GLN A 30 -0.151 -9.093 3.315 1.00 0.00 O ATOM 452 CB GLN A 30 2.327 -9.699 5.633 1.00 0.00 C ATOM 453 CG GLN A 30 3.611 -10.526 5.863 1.00 0.00 C ATOM 454 CD GLN A 30 3.383 -11.875 6.561 1.00 0.00 C ATOM 455 OE1 GLN A 30 2.280 -12.232 6.976 1.00 0.00 O ATOM 456 NE2 GLN A 30 4.418 -12.674 6.744 1.00 0.00 N ATOM 0 H GLN A 30 2.258 -10.236 3.017 1.00 0.00 H new ATOM 0 HA GLN A 30 0.805 -11.209 5.403 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.600 -8.772 5.129 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.915 -9.425 6.604 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.090 -10.706 4.900 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.306 -9.936 6.460 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.341 -12.398 6.408 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.295 -13.567 7.221 1.00 0.00 H new ATOM 465 N GLY A 31 -0.571 -8.872 5.515 1.00 0.00 N ATOM 466 CA GLY A 31 -1.475 -7.745 5.341 1.00 0.00 C ATOM 467 C GLY A 31 -2.897 -8.185 4.999 1.00 0.00 C ATOM 468 O GLY A 31 -3.283 -9.321 5.294 1.00 0.00 O ATOM 0 H GLY A 31 -0.499 -9.209 6.475 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.491 -7.152 6.255 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.097 -7.099 4.549 1.00 0.00 H new ATOM 472 N PRO A 32 -3.692 -7.318 4.359 1.00 0.00 N ATOM 473 CA PRO A 32 -3.276 -6.047 3.788 1.00 0.00 C ATOM 474 C PRO A 32 -3.073 -4.975 4.852 1.00 0.00 C ATOM 475 O PRO A 32 -3.405 -5.149 6.020 1.00 0.00 O ATOM 476 CB PRO A 32 -4.397 -5.680 2.826 1.00 0.00 C ATOM 477 CG PRO A 32 -5.636 -6.247 3.511 1.00 0.00 C ATOM 478 CD PRO A 32 -5.105 -7.538 4.112 1.00 0.00 C ATOM 0 HA PRO A 32 -2.310 -6.124 3.289 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -4.471 -4.602 2.685 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.244 -6.120 1.841 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -6.025 -5.572 4.274 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -6.445 -6.429 2.804 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -5.629 -7.781 5.037 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -5.255 -8.375 3.431 1.00 0.00 H new ATOM 486 N PHE A 33 -2.525 -3.852 4.412 1.00 0.00 N ATOM 487 CA PHE A 33 -2.216 -2.675 5.193 1.00 0.00 C ATOM 488 C PHE A 33 -2.754 -1.452 4.447 1.00 0.00 C ATOM 489 O PHE A 33 -3.051 -1.525 3.248 1.00 0.00 O ATOM 490 CB PHE A 33 -0.693 -2.626 5.370 1.00 0.00 C ATOM 491 CG PHE A 33 -0.123 -3.857 6.055 1.00 0.00 C ATOM 492 CD1 PHE A 33 -0.312 -4.020 7.438 1.00 0.00 C ATOM 493 CD2 PHE A 33 0.557 -4.858 5.329 1.00 0.00 C ATOM 494 CE1 PHE A 33 0.216 -5.145 8.096 1.00 0.00 C ATOM 495 CE2 PHE A 33 1.066 -5.987 5.991 1.00 0.00 C ATOM 496 CZ PHE A 33 0.914 -6.127 7.378 1.00 0.00 C ATOM 0 H PHE A 33 -2.269 -3.737 3.431 1.00 0.00 H new ATOM 0 HA PHE A 33 -2.678 -2.694 6.180 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -0.225 -2.515 4.392 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.431 -1.742 5.951 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -0.864 -3.279 7.997 1.00 0.00 H new ATOM 0 HD2 PHE A 33 0.686 -4.756 4.262 1.00 0.00 H new ATOM 0 HE1 PHE A 33 0.083 -5.254 9.162 1.00 0.00 H new ATOM 0 HE2 PHE A 33 1.578 -6.753 5.428 1.00 0.00 H new ATOM 0 HZ PHE A 33 1.330 -6.983 7.888 1.00 0.00 H new ATOM 506 N SER A 34 -2.904 -0.326 5.141 1.00 0.00 N ATOM 507 CA SER A 34 -3.293 0.936 4.524 1.00 0.00 C ATOM 508 C SER A 34 -2.052 1.657 4.016 1.00 0.00 C ATOM 509 O SER A 34 -0.943 1.392 4.498 1.00 0.00 O ATOM 510 CB SER A 34 -4.075 1.799 5.521 1.00 0.00 C ATOM 511 OG SER A 34 -3.317 2.072 6.684 1.00 0.00 O ATOM 0 H SER A 34 -2.759 -0.265 6.149 1.00 0.00 H new ATOM 0 HA SER A 34 -3.949 0.740 3.676 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.361 2.737 5.045 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.997 1.289 5.799 1.00 0.00 H new ATOM 0 HG SER A 34 -3.272 1.267 7.242 1.00 0.00 H new ATOM 517 N LEU A 35 -2.226 2.625 3.106 1.00 0.00 N ATOM 518 CA LEU A 35 -1.074 3.415 2.696 1.00 0.00 C ATOM 519 C LEU A 35 -0.531 4.238 3.861 1.00 0.00 C ATOM 520 O LEU A 35 0.671 4.439 3.890 1.00 0.00 O ATOM 521 CB LEU A 35 -1.335 4.317 1.478 1.00 0.00 C ATOM 522 CG LEU A 35 -1.713 3.556 0.200 1.00 0.00 C ATOM 523 CD1 LEU A 35 -2.053 4.538 -0.921 1.00 0.00 C ATOM 524 CD2 LEU A 35 -0.562 2.653 -0.234 1.00 0.00 C ATOM 0 H LEU A 35 -3.112 2.867 2.662 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.322 2.691 2.382 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -2.136 5.015 1.722 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.443 4.912 1.283 1.00 0.00 H new ATOM 0 HG LEU A 35 -2.589 2.941 0.408 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -2.319 3.984 -1.821 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -2.894 5.161 -0.616 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.189 5.170 -1.126 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -0.842 2.118 -1.142 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.323 3.259 -0.428 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.344 1.936 0.557 1.00 0.00 H new ATOM 536 N THR A 36 -1.337 4.667 4.846 1.00 0.00 N ATOM 537 CA THR A 36 -0.806 5.360 6.026 1.00 0.00 C ATOM 538 C THR A 36 0.222 4.485 6.754 1.00 0.00 C ATOM 539 O THR A 36 1.247 4.999 7.200 1.00 0.00 O ATOM 540 CB THR A 36 -1.942 5.762 6.985 1.00 0.00 C ATOM 541 OG1 THR A 36 -2.793 6.711 6.381 1.00 0.00 O ATOM 542 CG2 THR A 36 -1.451 6.415 8.276 1.00 0.00 C ATOM 0 H THR A 36 -2.350 4.547 4.847 1.00 0.00 H new ATOM 0 HA THR A 36 -0.308 6.268 5.685 1.00 0.00 H new ATOM 0 HB THR A 36 -2.450 4.826 7.215 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.582 6.258 6.016 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.306 6.671 8.902 1.00 0.00 H new ATOM 0 HG22 THR A 36 -0.804 5.720 8.812 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.893 7.320 8.036 1.00 0.00 H new ATOM 550 N GLN A 37 -0.060 3.188 6.908 1.00 0.00 N ATOM 551 CA GLN A 37 0.810 2.267 7.627 1.00 0.00 C ATOM 552 C GLN A 37 2.077 2.033 6.818 1.00 0.00 C ATOM 553 O GLN A 37 3.172 2.287 7.307 1.00 0.00 O ATOM 554 CB GLN A 37 0.061 0.955 7.895 1.00 0.00 C ATOM 555 CG GLN A 37 -0.976 1.175 9.001 1.00 0.00 C ATOM 556 CD GLN A 37 -2.004 0.055 9.033 1.00 0.00 C ATOM 557 OE1 GLN A 37 -2.683 -0.164 8.033 1.00 0.00 O ATOM 558 NE2 GLN A 37 -2.184 -0.614 10.154 1.00 0.00 N ATOM 0 H GLN A 37 -0.902 2.751 6.534 1.00 0.00 H new ATOM 0 HA GLN A 37 1.096 2.693 8.589 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -0.430 0.612 6.984 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.764 0.176 8.191 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.473 1.236 9.966 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -1.480 2.128 8.844 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -1.605 -0.410 10.968 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -2.903 -1.336 10.207 1.00 0.00 H new ATOM 567 N LEU A 38 1.922 1.596 5.566 1.00 0.00 N ATOM 568 CA LEU A 38 3.048 1.308 4.687 1.00 0.00 C ATOM 569 C LEU A 38 3.932 2.542 4.518 1.00 0.00 C ATOM 570 O LEU A 38 5.153 2.424 4.569 1.00 0.00 O ATOM 571 CB LEU A 38 2.533 0.800 3.333 1.00 0.00 C ATOM 572 CG LEU A 38 1.903 -0.604 3.413 1.00 0.00 C ATOM 573 CD1 LEU A 38 1.111 -0.881 2.137 1.00 0.00 C ATOM 574 CD2 LEU A 38 2.950 -1.710 3.593 1.00 0.00 C ATOM 0 H LEU A 38 1.011 1.433 5.137 1.00 0.00 H new ATOM 0 HA LEU A 38 3.661 0.527 5.138 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.794 1.502 2.946 1.00 0.00 H new ATOM 0 HB3 LEU A 38 3.358 0.781 2.621 1.00 0.00 H new ATOM 0 HG LEU A 38 1.252 -0.614 4.287 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.665 -1.874 2.194 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.323 -0.135 2.029 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.778 -0.831 1.277 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.452 -2.678 3.643 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.639 -1.700 2.748 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.505 -1.539 4.516 1.00 0.00 H new ATOM 586 N LYS A 39 3.333 3.726 4.362 1.00 0.00 N ATOM 587 CA LYS A 39 4.035 5.000 4.375 1.00 0.00 C ATOM 588 C LYS A 39 4.806 5.180 5.664 1.00 0.00 C ATOM 589 O LYS A 39 6.013 5.361 5.582 1.00 0.00 O ATOM 590 CB LYS A 39 3.079 6.153 4.113 1.00 0.00 C ATOM 591 CG LYS A 39 3.832 7.482 4.191 1.00 0.00 C ATOM 592 CD LYS A 39 3.058 8.552 3.430 1.00 0.00 C ATOM 593 CE LYS A 39 3.097 9.902 4.146 1.00 0.00 C ATOM 594 NZ LYS A 39 4.481 10.360 4.359 1.00 0.00 N ATOM 0 H LYS A 39 2.327 3.821 4.221 1.00 0.00 H new ATOM 0 HA LYS A 39 4.763 4.998 3.564 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.622 6.041 3.130 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.271 6.140 4.844 1.00 0.00 H new ATOM 0 HG2 LYS A 39 3.957 7.780 5.232 1.00 0.00 H new ATOM 0 HG3 LYS A 39 4.831 7.371 3.769 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.476 8.660 2.429 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.022 8.235 3.310 1.00 0.00 H new ATOM 0 HE2 LYS A 39 2.554 10.642 3.559 1.00 0.00 H new ATOM 0 HE3 LYS A 39 2.588 9.821 5.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 4.472 11.278 4.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 4.991 9.665 4.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 4.959 10.461 3.441 1.00 0.00 H new ATOM 608 N ALA A 40 4.144 5.140 6.823 1.00 0.00 N ATOM 609 CA ALA A 40 4.799 5.397 8.097 1.00 0.00 C ATOM 610 C ALA A 40 5.998 4.477 8.298 1.00 0.00 C ATOM 611 O ALA A 40 7.046 4.936 8.730 1.00 0.00 O ATOM 612 CB ALA A 40 3.816 5.246 9.254 1.00 0.00 C ATOM 0 H ALA A 40 3.149 4.930 6.900 1.00 0.00 H new ATOM 0 HA ALA A 40 5.159 6.426 8.080 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.329 5.443 10.195 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.998 5.956 9.131 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.418 4.231 9.263 1.00 0.00 H new ATOM 618 N TRP A 41 5.869 3.199 7.951 1.00 0.00 N ATOM 619 CA TRP A 41 6.948 2.225 8.008 1.00 0.00 C ATOM 620 C TRP A 41 8.067 2.564 7.011 1.00 0.00 C ATOM 621 O TRP A 41 9.251 2.509 7.357 1.00 0.00 O ATOM 622 CB TRP A 41 6.308 0.855 7.776 1.00 0.00 C ATOM 623 CG TRP A 41 5.320 0.424 8.823 1.00 0.00 C ATOM 624 CD1 TRP A 41 5.305 0.811 10.121 1.00 0.00 C ATOM 625 CD2 TRP A 41 4.211 -0.513 8.684 1.00 0.00 C ATOM 626 NE1 TRP A 41 4.282 0.171 10.788 1.00 0.00 N ATOM 627 CE2 TRP A 41 3.586 -0.668 9.954 1.00 0.00 C ATOM 628 CE3 TRP A 41 3.689 -1.272 7.617 1.00 0.00 C ATOM 629 CZ2 TRP A 41 2.515 -1.544 10.161 1.00 0.00 C ATOM 630 CZ3 TRP A 41 2.615 -2.162 7.811 1.00 0.00 C ATOM 631 CH2 TRP A 41 2.036 -2.302 9.086 1.00 0.00 C ATOM 0 H TRP A 41 4.990 2.806 7.615 1.00 0.00 H new ATOM 0 HA TRP A 41 7.447 2.231 8.977 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.806 0.866 6.808 1.00 0.00 H new ATOM 0 HB3 TRP A 41 7.099 0.108 7.717 1.00 0.00 H new ATOM 0 HD1 TRP A 41 5.992 1.515 10.567 1.00 0.00 H new ATOM 0 HE1 TRP A 41 4.069 0.304 11.777 1.00 0.00 H new ATOM 0 HE3 TRP A 41 4.121 -1.169 6.632 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 2.063 -1.634 11.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 2.235 -2.738 6.980 1.00 0.00 H new ATOM 0 HH2 TRP A 41 1.221 -2.995 9.235 1.00 0.00 H new ATOM 642 N SER A 42 7.722 2.994 5.794 1.00 0.00 N ATOM 643 CA SER A 42 8.680 3.507 4.818 1.00 0.00 C ATOM 644 C SER A 42 9.340 4.817 5.289 1.00 0.00 C ATOM 645 O SER A 42 10.422 5.184 4.827 1.00 0.00 O ATOM 646 CB SER A 42 7.995 3.662 3.464 1.00 0.00 C ATOM 647 OG SER A 42 8.935 3.616 2.404 1.00 0.00 O ATOM 0 H SER A 42 6.759 2.995 5.458 1.00 0.00 H new ATOM 0 HA SER A 42 9.491 2.787 4.715 1.00 0.00 H new ATOM 0 HB2 SER A 42 7.258 2.870 3.334 1.00 0.00 H new ATOM 0 HB3 SER A 42 7.455 4.608 3.433 1.00 0.00 H new ATOM 0 HG SER A 42 8.468 3.716 1.548 1.00 0.00 H new ATOM 653 N ASP A 43 8.714 5.522 6.224 1.00 0.00 N ATOM 654 CA ASP A 43 9.171 6.752 6.863 1.00 0.00 C ATOM 655 C ASP A 43 9.879 6.466 8.199 1.00 0.00 C ATOM 656 O ASP A 43 10.370 7.404 8.821 1.00 0.00 O ATOM 657 CB ASP A 43 7.964 7.710 7.037 1.00 0.00 C ATOM 658 CG ASP A 43 7.726 8.621 5.825 1.00 0.00 C ATOM 659 OD1 ASP A 43 8.694 9.194 5.274 1.00 0.00 O ATOM 660 OD2 ASP A 43 6.563 8.809 5.389 1.00 0.00 O ATOM 0 H ASP A 43 7.806 5.227 6.583 1.00 0.00 H new ATOM 0 HA ASP A 43 9.912 7.234 6.226 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.066 7.120 7.220 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.125 8.328 7.920 1.00 0.00 H new ATOM 665 N ALA A 44 9.887 5.215 8.682 1.00 0.00 N ATOM 666 CA ALA A 44 10.395 4.797 9.992 1.00 0.00 C ATOM 667 C ALA A 44 11.576 3.813 9.944 1.00 0.00 C ATOM 668 O ALA A 44 11.901 3.247 10.985 1.00 0.00 O ATOM 669 CB ALA A 44 9.243 4.245 10.846 1.00 0.00 C ATOM 0 H ALA A 44 9.521 4.431 8.142 1.00 0.00 H new ATOM 0 HA ALA A 44 10.807 5.693 10.455 1.00 0.00 H new ATOM 0 HB1 ALA A 44 9.627 3.936 11.818 1.00 0.00 H new ATOM 0 HB2 ALA A 44 8.488 5.019 10.983 1.00 0.00 H new ATOM 0 HB3 ALA A 44 8.796 3.388 10.343 1.00 0.00 H new ATOM 675 N GLU A 45 12.188 3.559 8.785 1.00 0.00 N ATOM 676 CA GLU A 45 13.239 2.547 8.590 1.00 0.00 C ATOM 677 C GLU A 45 12.804 1.125 8.974 1.00 0.00 C ATOM 678 O GLU A 45 13.573 0.349 9.539 1.00 0.00 O ATOM 679 CB GLU A 45 14.580 2.977 9.216 1.00 0.00 C ATOM 680 CG GLU A 45 15.121 4.242 8.543 1.00 0.00 C ATOM 681 CD GLU A 45 16.623 4.375 8.738 1.00 0.00 C ATOM 682 OE1 GLU A 45 17.051 4.902 9.796 1.00 0.00 O ATOM 683 OE2 GLU A 45 17.386 3.978 7.838 1.00 0.00 O ATOM 0 H GLU A 45 11.962 4.065 7.928 1.00 0.00 H new ATOM 0 HA GLU A 45 13.412 2.492 7.515 1.00 0.00 H new ATOM 0 HB2 GLU A 45 14.446 3.158 10.283 1.00 0.00 H new ATOM 0 HB3 GLU A 45 15.306 2.170 9.118 1.00 0.00 H new ATOM 0 HG2 GLU A 45 14.892 4.216 7.478 1.00 0.00 H new ATOM 0 HG3 GLU A 45 14.620 5.118 8.955 1.00 0.00 H new ATOM 690 N TYR A 46 11.555 0.759 8.673 1.00 0.00 N ATOM 691 CA TYR A 46 11.104 -0.632 8.750 1.00 0.00 C ATOM 692 C TYR A 46 11.484 -1.427 7.490 1.00 0.00 C ATOM 693 O TYR A 46 11.532 -2.654 7.544 1.00 0.00 O ATOM 694 CB TYR A 46 9.577 -0.672 8.895 1.00 0.00 C ATOM 695 CG TYR A 46 8.996 -0.426 10.278 1.00 0.00 C ATOM 696 CD1 TYR A 46 9.594 0.459 11.197 1.00 0.00 C ATOM 697 CD2 TYR A 46 7.833 -1.122 10.659 1.00 0.00 C ATOM 698 CE1 TYR A 46 9.064 0.618 12.486 1.00 0.00 C ATOM 699 CE2 TYR A 46 7.278 -0.945 11.938 1.00 0.00 C ATOM 700 CZ TYR A 46 7.896 -0.079 12.864 1.00 0.00 C ATOM 701 OH TYR A 46 7.349 0.104 14.100 1.00 0.00 O ATOM 0 H TYR A 46 10.833 1.414 8.371 1.00 0.00 H new ATOM 0 HA TYR A 46 11.593 -1.084 9.613 1.00 0.00 H new ATOM 0 HB2 TYR A 46 9.155 0.069 8.216 1.00 0.00 H new ATOM 0 HB3 TYR A 46 9.232 -1.648 8.554 1.00 0.00 H new ATOM 0 HD1 TYR A 46 10.469 1.021 10.906 1.00 0.00 H new ATOM 0 HD2 TYR A 46 7.363 -1.799 9.961 1.00 0.00 H new ATOM 0 HE1 TYR A 46 9.551 1.275 13.191 1.00 0.00 H new ATOM 0 HE2 TYR A 46 6.377 -1.473 12.212 1.00 0.00 H new ATOM 0 HH TYR A 46 6.548 -0.454 14.189 1.00 0.00 H new ATOM 711 N PHE A 47 11.689 -0.758 6.348 1.00 0.00 N ATOM 712 CA PHE A 47 11.784 -1.368 5.026 1.00 0.00 C ATOM 713 C PHE A 47 12.981 -0.795 4.253 1.00 0.00 C ATOM 714 O PHE A 47 13.657 0.145 4.690 1.00 0.00 O ATOM 715 CB PHE A 47 10.477 -1.129 4.235 1.00 0.00 C ATOM 716 CG PHE A 47 9.158 -1.563 4.859 1.00 0.00 C ATOM 717 CD1 PHE A 47 9.053 -2.784 5.555 1.00 0.00 C ATOM 718 CD2 PHE A 47 8.003 -0.773 4.669 1.00 0.00 C ATOM 719 CE1 PHE A 47 7.815 -3.208 6.066 1.00 0.00 C ATOM 720 CE2 PHE A 47 6.757 -1.217 5.147 1.00 0.00 C ATOM 721 CZ PHE A 47 6.665 -2.431 5.852 1.00 0.00 C ATOM 0 H PHE A 47 11.796 0.256 6.324 1.00 0.00 H new ATOM 0 HA PHE A 47 11.933 -2.441 5.149 1.00 0.00 H new ATOM 0 HB2 PHE A 47 10.408 -0.062 4.024 1.00 0.00 H new ATOM 0 HB3 PHE A 47 10.573 -1.638 3.276 1.00 0.00 H new ATOM 0 HD1 PHE A 47 9.930 -3.398 5.696 1.00 0.00 H new ATOM 0 HD2 PHE A 47 8.077 0.174 4.155 1.00 0.00 H new ATOM 0 HE1 PHE A 47 7.748 -4.131 6.623 1.00 0.00 H new ATOM 0 HE2 PHE A 47 5.870 -0.626 4.973 1.00 0.00 H new ATOM 0 HZ PHE A 47 5.710 -2.765 6.229 1.00 0.00 H new ATOM 731 N THR A 48 13.221 -1.322 3.054 1.00 0.00 N ATOM 732 CA THR A 48 14.305 -0.916 2.169 1.00 0.00 C ATOM 733 C THR A 48 13.696 -0.439 0.845 1.00 0.00 C ATOM 734 O THR A 48 12.536 -0.745 0.558 1.00 0.00 O ATOM 735 CB THR A 48 15.278 -2.099 2.004 1.00 0.00 C ATOM 736 OG1 THR A 48 14.630 -3.287 1.566 1.00 0.00 O ATOM 737 CG2 THR A 48 15.982 -2.445 3.314 1.00 0.00 C ATOM 0 H THR A 48 12.646 -2.067 2.661 1.00 0.00 H new ATOM 0 HA THR A 48 14.880 -0.086 2.579 1.00 0.00 H new ATOM 0 HB THR A 48 15.993 -1.763 1.253 1.00 0.00 H new ATOM 0 HG1 THR A 48 15.290 -4.005 1.476 1.00 0.00 H new ATOM 0 HG21 THR A 48 16.659 -3.284 3.153 1.00 0.00 H new ATOM 0 HG22 THR A 48 16.550 -1.582 3.661 1.00 0.00 H new ATOM 0 HG23 THR A 48 15.240 -2.716 4.065 1.00 0.00 H new ATOM 745 N LYS A 49 14.456 0.279 0.006 1.00 0.00 N ATOM 746 CA LYS A 49 13.911 0.836 -1.241 1.00 0.00 C ATOM 747 C LYS A 49 13.257 -0.217 -2.128 1.00 0.00 C ATOM 748 O LYS A 49 12.260 0.064 -2.796 1.00 0.00 O ATOM 749 CB LYS A 49 14.975 1.557 -2.074 1.00 0.00 C ATOM 750 CG LYS A 49 15.769 2.616 -1.312 1.00 0.00 C ATOM 751 CD LYS A 49 15.901 3.915 -2.105 1.00 0.00 C ATOM 752 CE LYS A 49 16.836 4.825 -1.317 1.00 0.00 C ATOM 753 NZ LYS A 49 17.183 6.035 -2.076 1.00 0.00 N ATOM 0 H LYS A 49 15.442 0.487 0.166 1.00 0.00 H new ATOM 0 HA LYS A 49 13.155 1.548 -0.911 1.00 0.00 H new ATOM 0 HB2 LYS A 49 15.670 0.817 -2.471 1.00 0.00 H new ATOM 0 HB3 LYS A 49 14.490 2.030 -2.928 1.00 0.00 H new ATOM 0 HG2 LYS A 49 15.279 2.821 -0.360 1.00 0.00 H new ATOM 0 HG3 LYS A 49 16.762 2.229 -1.083 1.00 0.00 H new ATOM 0 HD2 LYS A 49 16.301 3.720 -3.100 1.00 0.00 H new ATOM 0 HD3 LYS A 49 14.927 4.386 -2.239 1.00 0.00 H new ATOM 0 HE2 LYS A 49 16.362 5.108 -0.377 1.00 0.00 H new ATOM 0 HE3 LYS A 49 17.746 4.281 -1.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 17.820 6.630 -1.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 17.658 5.765 -2.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 16.317 6.567 -2.296 1.00 0.00 H new ATOM 767 N GLN A 50 13.816 -1.425 -2.183 1.00 0.00 N ATOM 768 CA GLN A 50 13.343 -2.505 -3.026 1.00 0.00 C ATOM 769 C GLN A 50 12.240 -3.253 -2.276 1.00 0.00 C ATOM 770 O GLN A 50 12.401 -4.394 -1.847 1.00 0.00 O ATOM 771 CB GLN A 50 14.531 -3.369 -3.468 1.00 0.00 C ATOM 772 CG GLN A 50 14.183 -4.217 -4.697 1.00 0.00 C ATOM 773 CD GLN A 50 15.413 -4.975 -5.187 1.00 0.00 C ATOM 774 OE1 GLN A 50 16.404 -4.366 -5.583 1.00 0.00 O ATOM 775 NE2 GLN A 50 15.363 -6.293 -5.180 1.00 0.00 N ATOM 0 H GLN A 50 14.631 -1.679 -1.625 1.00 0.00 H new ATOM 0 HA GLN A 50 12.895 -2.142 -3.951 1.00 0.00 H new ATOM 0 HB2 GLN A 50 15.383 -2.729 -3.696 1.00 0.00 H new ATOM 0 HB3 GLN A 50 14.833 -4.021 -2.648 1.00 0.00 H new ATOM 0 HG2 GLN A 50 13.390 -4.921 -4.448 1.00 0.00 H new ATOM 0 HG3 GLN A 50 13.802 -3.576 -5.492 1.00 0.00 H new ATOM 0 HE21 GLN A 50 14.526 -6.770 -4.845 1.00 0.00 H new ATOM 0 HE22 GLN A 50 16.162 -6.835 -5.509 1.00 0.00 H new ATOM 784 N PHE A 51 11.115 -2.562 -2.123 1.00 0.00 N ATOM 785 CA PHE A 51 9.895 -3.028 -1.483 1.00 0.00 C ATOM 786 C PHE A 51 8.725 -2.666 -2.392 1.00 0.00 C ATOM 787 O PHE A 51 8.306 -1.507 -2.417 1.00 0.00 O ATOM 788 CB PHE A 51 9.774 -2.365 -0.095 1.00 0.00 C ATOM 789 CG PHE A 51 8.752 -2.967 0.842 1.00 0.00 C ATOM 790 CD1 PHE A 51 7.398 -2.598 0.754 1.00 0.00 C ATOM 791 CD2 PHE A 51 9.163 -3.872 1.839 1.00 0.00 C ATOM 792 CE1 PHE A 51 6.466 -3.103 1.678 1.00 0.00 C ATOM 793 CE2 PHE A 51 8.227 -4.381 2.754 1.00 0.00 C ATOM 794 CZ PHE A 51 6.884 -3.984 2.686 1.00 0.00 C ATOM 0 H PHE A 51 11.028 -1.605 -2.464 1.00 0.00 H new ATOM 0 HA PHE A 51 9.902 -4.108 -1.334 1.00 0.00 H new ATOM 0 HB2 PHE A 51 10.749 -2.404 0.390 1.00 0.00 H new ATOM 0 HB3 PHE A 51 9.531 -1.312 -0.238 1.00 0.00 H new ATOM 0 HD1 PHE A 51 7.073 -1.925 -0.025 1.00 0.00 H new ATOM 0 HD2 PHE A 51 10.198 -4.175 1.900 1.00 0.00 H new ATOM 0 HE1 PHE A 51 5.428 -2.812 1.611 1.00 0.00 H new ATOM 0 HE2 PHE A 51 8.543 -5.081 3.513 1.00 0.00 H new ATOM 0 HZ PHE A 51 6.173 -4.356 3.409 1.00 0.00 H new ATOM 804 N ARG A 52 8.223 -3.601 -3.206 1.00 0.00 N ATOM 805 CA ARG A 52 6.993 -3.400 -3.952 1.00 0.00 C ATOM 806 C ARG A 52 5.765 -3.811 -3.134 1.00 0.00 C ATOM 807 O ARG A 52 5.875 -4.594 -2.183 1.00 0.00 O ATOM 808 CB ARG A 52 7.047 -4.170 -5.276 1.00 0.00 C ATOM 809 CG ARG A 52 8.135 -3.714 -6.249 1.00 0.00 C ATOM 810 CD ARG A 52 9.508 -4.372 -6.062 1.00 0.00 C ATOM 811 NE ARG A 52 10.381 -4.213 -7.247 1.00 0.00 N ATOM 812 CZ ARG A 52 10.382 -4.915 -8.395 1.00 0.00 C ATOM 813 NH1 ARG A 52 9.376 -5.700 -8.777 1.00 0.00 N ATOM 814 NH2 ARG A 52 11.456 -4.879 -9.173 1.00 0.00 N ATOM 0 H ARG A 52 8.660 -4.510 -3.360 1.00 0.00 H new ATOM 0 HA ARG A 52 6.899 -2.336 -4.167 1.00 0.00 H new ATOM 0 HB2 ARG A 52 7.197 -5.227 -5.057 1.00 0.00 H new ATOM 0 HB3 ARG A 52 6.079 -4.081 -5.770 1.00 0.00 H new ATOM 0 HG2 ARG A 52 7.794 -3.909 -7.266 1.00 0.00 H new ATOM 0 HG3 ARG A 52 8.253 -2.635 -6.154 1.00 0.00 H new ATOM 0 HD2 ARG A 52 10.000 -3.937 -5.192 1.00 0.00 H new ATOM 0 HD3 ARG A 52 9.373 -5.434 -5.854 1.00 0.00 H new ATOM 0 HE ARG A 52 11.077 -3.470 -7.185 1.00 0.00 H new ATOM 0 HH11 ARG A 52 8.549 -5.792 -8.187 1.00 0.00 H new ATOM 0 HH12 ARG A 52 9.433 -6.209 -9.659 1.00 0.00 H new ATOM 0 HH21 ARG A 52 12.267 -4.324 -8.898 1.00 0.00 H new ATOM 0 HH22 ARG A 52 11.471 -5.406 -10.046 1.00 0.00 H new ATOM 828 N VAL A 53 4.591 -3.338 -3.538 1.00 0.00 N ATOM 829 CA VAL A 53 3.300 -3.467 -2.866 1.00 0.00 C ATOM 830 C VAL A 53 2.209 -3.505 -3.940 1.00 0.00 C ATOM 831 O VAL A 53 2.324 -2.777 -4.929 1.00 0.00 O ATOM 832 CB VAL A 53 3.095 -2.256 -1.925 1.00 0.00 C ATOM 833 CG1 VAL A 53 3.767 -2.488 -0.568 1.00 0.00 C ATOM 834 CG2 VAL A 53 3.630 -0.934 -2.515 1.00 0.00 C ATOM 0 H VAL A 53 4.509 -2.815 -4.410 1.00 0.00 H new ATOM 0 HA VAL A 53 3.258 -4.379 -2.270 1.00 0.00 H new ATOM 0 HB VAL A 53 2.016 -2.165 -1.802 1.00 0.00 H new ATOM 0 HG11 VAL A 53 3.606 -1.620 0.071 1.00 0.00 H new ATOM 0 HG12 VAL A 53 3.337 -3.371 -0.096 1.00 0.00 H new ATOM 0 HG13 VAL A 53 4.837 -2.638 -0.713 1.00 0.00 H new ATOM 0 HG21 VAL A 53 3.456 -0.123 -1.807 1.00 0.00 H new ATOM 0 HG22 VAL A 53 4.699 -1.027 -2.705 1.00 0.00 H new ATOM 0 HG23 VAL A 53 3.113 -0.717 -3.450 1.00 0.00 H new ATOM 844 N TRP A 54 1.173 -4.330 -3.767 1.00 0.00 N ATOM 845 CA TRP A 54 0.061 -4.480 -4.710 1.00 0.00 C ATOM 846 C TRP A 54 -1.255 -4.423 -3.947 1.00 0.00 C ATOM 847 O TRP A 54 -1.269 -4.680 -2.742 1.00 0.00 O ATOM 848 CB TRP A 54 0.173 -5.803 -5.485 1.00 0.00 C ATOM 849 CG TRP A 54 0.091 -7.091 -4.709 1.00 0.00 C ATOM 850 CD1 TRP A 54 -0.971 -7.926 -4.722 1.00 0.00 C ATOM 851 CD2 TRP A 54 1.097 -7.754 -3.876 1.00 0.00 C ATOM 852 NE1 TRP A 54 -0.692 -9.056 -3.983 1.00 0.00 N ATOM 853 CE2 TRP A 54 0.554 -8.985 -3.398 1.00 0.00 C ATOM 854 CE3 TRP A 54 2.428 -7.467 -3.505 1.00 0.00 C ATOM 855 CZ2 TRP A 54 1.282 -9.850 -2.562 1.00 0.00 C ATOM 856 CZ3 TRP A 54 3.178 -8.355 -2.712 1.00 0.00 C ATOM 857 CH2 TRP A 54 2.604 -9.541 -2.227 1.00 0.00 C ATOM 0 H TRP A 54 1.082 -4.928 -2.946 1.00 0.00 H new ATOM 0 HA TRP A 54 0.098 -3.666 -5.434 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -0.616 -5.816 -6.237 1.00 0.00 H new ATOM 0 HB3 TRP A 54 1.123 -5.796 -6.020 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -1.902 -7.736 -5.236 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -1.329 -9.846 -3.882 1.00 0.00 H new ATOM 0 HE3 TRP A 54 2.881 -6.545 -3.837 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.822 -10.749 -2.180 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.205 -8.122 -2.474 1.00 0.00 H new ATOM 0 HH2 TRP A 54 3.178 -10.208 -1.601 1.00 0.00 H new ATOM 868 N MET A 55 -2.358 -4.081 -4.615 1.00 0.00 N ATOM 869 CA MET A 55 -3.654 -4.033 -3.954 1.00 0.00 C ATOM 870 C MET A 55 -4.268 -5.424 -3.793 1.00 0.00 C ATOM 871 O MET A 55 -3.918 -6.379 -4.487 1.00 0.00 O ATOM 872 CB MET A 55 -4.615 -3.051 -4.644 1.00 0.00 C ATOM 873 CG MET A 55 -4.379 -1.627 -4.140 1.00 0.00 C ATOM 874 SD MET A 55 -5.527 -0.388 -4.792 1.00 0.00 S ATOM 875 CE MET A 55 -4.764 -0.107 -6.411 1.00 0.00 C ATOM 0 H MET A 55 -2.376 -3.836 -5.605 1.00 0.00 H new ATOM 0 HA MET A 55 -3.482 -3.650 -2.948 1.00 0.00 H new ATOM 0 HB2 MET A 55 -4.470 -3.090 -5.724 1.00 0.00 H new ATOM 0 HB3 MET A 55 -5.646 -3.345 -4.450 1.00 0.00 H new ATOM 0 HG2 MET A 55 -4.446 -1.626 -3.052 1.00 0.00 H new ATOM 0 HG3 MET A 55 -3.362 -1.330 -4.397 1.00 0.00 H new ATOM 0 HE1 MET A 55 -5.479 0.387 -7.069 1.00 0.00 H new ATOM 0 HE2 MET A 55 -3.883 0.524 -6.293 1.00 0.00 H new ATOM 0 HE3 MET A 55 -4.471 -1.063 -6.846 1.00 0.00 H new ATOM 885 N THR A 56 -5.214 -5.519 -2.864 1.00 0.00 N ATOM 886 CA THR A 56 -5.898 -6.721 -2.430 1.00 0.00 C ATOM 887 C THR A 56 -6.668 -7.383 -3.571 1.00 0.00 C ATOM 888 O THR A 56 -7.811 -7.012 -3.847 1.00 0.00 O ATOM 889 CB THR A 56 -6.822 -6.349 -1.258 1.00 0.00 C ATOM 890 OG1 THR A 56 -7.501 -5.123 -1.468 1.00 0.00 O ATOM 891 CG2 THR A 56 -6.029 -6.157 0.022 1.00 0.00 C ATOM 0 H THR A 56 -5.543 -4.695 -2.361 1.00 0.00 H new ATOM 0 HA THR A 56 -5.166 -7.459 -2.101 1.00 0.00 H new ATOM 0 HB THR A 56 -7.531 -7.174 -1.184 1.00 0.00 H new ATOM 0 HG1 THR A 56 -8.076 -4.931 -0.698 1.00 0.00 H new ATOM 0 HG21 THR A 56 -6.707 -5.895 0.834 1.00 0.00 H new ATOM 0 HG22 THR A 56 -5.507 -7.082 0.269 1.00 0.00 H new ATOM 0 HG23 THR A 56 -5.302 -5.357 -0.117 1.00 0.00 H new ATOM 899 N GLY A 57 -6.083 -8.395 -4.207 1.00 0.00 N ATOM 900 CA GLY A 57 -6.688 -9.130 -5.308 1.00 0.00 C ATOM 901 C GLY A 57 -6.083 -8.762 -6.659 1.00 0.00 C ATOM 902 O GLY A 57 -6.531 -9.297 -7.673 1.00 0.00 O ATOM 0 H GLY A 57 -5.152 -8.733 -3.963 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -6.565 -10.200 -5.138 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -7.760 -8.932 -5.327 1.00 0.00 H new ATOM 906 N GLU A 58 -5.106 -7.854 -6.707 1.00 0.00 N ATOM 907 CA GLU A 58 -4.257 -7.671 -7.877 1.00 0.00 C ATOM 908 C GLU A 58 -3.205 -8.777 -7.883 1.00 0.00 C ATOM 909 O GLU A 58 -3.051 -9.551 -6.929 1.00 0.00 O ATOM 910 CB GLU A 58 -3.540 -6.313 -7.854 1.00 0.00 C ATOM 911 CG GLU A 58 -4.478 -5.108 -7.876 1.00 0.00 C ATOM 912 CD GLU A 58 -4.869 -4.606 -9.265 1.00 0.00 C ATOM 913 OE1 GLU A 58 -3.949 -4.328 -10.069 1.00 0.00 O ATOM 914 OE2 GLU A 58 -6.088 -4.432 -9.519 1.00 0.00 O ATOM 0 H GLU A 58 -4.884 -7.227 -5.934 1.00 0.00 H new ATOM 0 HA GLU A 58 -4.884 -7.708 -8.768 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -2.918 -6.259 -6.961 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -2.871 -6.254 -8.712 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -5.387 -5.367 -7.333 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -4.004 -4.290 -7.333 1.00 0.00 H new ATOM 921 N SER A 59 -2.445 -8.838 -8.962 1.00 0.00 N ATOM 922 CA SER A 59 -1.299 -9.675 -9.090 1.00 0.00 C ATOM 923 C SER A 59 -0.167 -9.124 -8.233 1.00 0.00 C ATOM 924 O SER A 59 0.051 -7.914 -8.153 1.00 0.00 O ATOM 925 CB SER A 59 -0.965 -9.680 -10.577 1.00 0.00 C ATOM 926 OG SER A 59 -2.101 -10.105 -11.322 1.00 0.00 O ATOM 0 H SER A 59 -2.629 -8.279 -9.795 1.00 0.00 H new ATOM 0 HA SER A 59 -1.469 -10.694 -8.742 1.00 0.00 H new ATOM 0 HB2 SER A 59 -0.662 -8.682 -10.895 1.00 0.00 H new ATOM 0 HB3 SER A 59 -0.123 -10.345 -10.768 1.00 0.00 H new ATOM 0 HG SER A 59 -1.884 -10.106 -12.278 1.00 0.00 H new ATOM 932 N MET A 60 0.610 -10.028 -7.644 1.00 0.00 N ATOM 933 CA MET A 60 1.844 -9.677 -6.959 1.00 0.00 C ATOM 934 C MET A 60 2.811 -8.962 -7.904 1.00 0.00 C ATOM 935 O MET A 60 3.701 -8.225 -7.485 1.00 0.00 O ATOM 936 CB MET A 60 2.483 -10.956 -6.421 1.00 0.00 C ATOM 937 CG MET A 60 3.555 -10.581 -5.409 1.00 0.00 C ATOM 938 SD MET A 60 4.485 -11.966 -4.700 1.00 0.00 S ATOM 939 CE MET A 60 3.147 -12.945 -3.959 1.00 0.00 C ATOM 0 H MET A 60 0.399 -11.026 -7.630 1.00 0.00 H new ATOM 0 HA MET A 60 1.619 -8.996 -6.138 1.00 0.00 H new ATOM 0 HB2 MET A 60 1.727 -11.588 -5.954 1.00 0.00 H new ATOM 0 HB3 MET A 60 2.919 -11.532 -7.237 1.00 0.00 H new ATOM 0 HG2 MET A 60 4.260 -9.902 -5.889 1.00 0.00 H new ATOM 0 HG3 MET A 60 3.084 -10.029 -4.596 1.00 0.00 H new ATOM 0 HE1 MET A 60 3.517 -13.451 -3.067 1.00 0.00 H new ATOM 0 HE2 MET A 60 2.322 -12.286 -3.687 1.00 0.00 H new ATOM 0 HE3 MET A 60 2.797 -13.686 -4.678 1.00 0.00 H new ATOM 949 N GLU A 61 2.651 -9.191 -9.195 1.00 0.00 N ATOM 950 CA GLU A 61 3.490 -8.640 -10.235 1.00 0.00 C ATOM 951 C GLU A 61 3.004 -7.298 -10.760 1.00 0.00 C ATOM 952 O GLU A 61 3.827 -6.556 -11.294 1.00 0.00 O ATOM 953 CB GLU A 61 3.632 -9.716 -11.307 1.00 0.00 C ATOM 954 CG GLU A 61 4.769 -10.607 -10.780 1.00 0.00 C ATOM 955 CD GLU A 61 4.866 -11.966 -11.431 1.00 0.00 C ATOM 956 OE1 GLU A 61 3.953 -12.788 -11.209 1.00 0.00 O ATOM 957 OE2 GLU A 61 5.945 -12.267 -11.998 1.00 0.00 O ATOM 0 H GLU A 61 1.906 -9.787 -9.557 1.00 0.00 H new ATOM 0 HA GLU A 61 4.473 -8.391 -9.835 1.00 0.00 H new ATOM 0 HB2 GLU A 61 2.708 -10.279 -11.434 1.00 0.00 H new ATOM 0 HB3 GLU A 61 3.878 -9.285 -12.277 1.00 0.00 H new ATOM 0 HG2 GLU A 61 5.715 -10.085 -10.921 1.00 0.00 H new ATOM 0 HG3 GLU A 61 4.637 -10.743 -9.707 1.00 0.00 H new ATOM 964 N SER A 62 1.750 -6.896 -10.535 1.00 0.00 N ATOM 965 CA SER A 62 1.379 -5.494 -10.686 1.00 0.00 C ATOM 966 C SER A 62 1.838 -4.668 -9.473 1.00 0.00 C ATOM 967 O SER A 62 1.617 -3.457 -9.443 1.00 0.00 O ATOM 968 CB SER A 62 -0.113 -5.368 -11.004 1.00 0.00 C ATOM 969 OG SER A 62 -0.941 -6.171 -10.201 1.00 0.00 O ATOM 0 H SER A 62 0.989 -7.513 -10.252 1.00 0.00 H new ATOM 0 HA SER A 62 1.905 -5.067 -11.540 1.00 0.00 H new ATOM 0 HB2 SER A 62 -0.412 -4.326 -10.887 1.00 0.00 H new ATOM 0 HB3 SER A 62 -0.274 -5.630 -12.050 1.00 0.00 H new ATOM 0 HG SER A 62 -0.413 -6.560 -9.473 1.00 0.00 H new ATOM 975 N ALA A 63 2.532 -5.274 -8.499 1.00 0.00 N ATOM 976 CA ALA A 63 3.130 -4.552 -7.388 1.00 0.00 C ATOM 977 C ALA A 63 4.083 -3.466 -7.899 1.00 0.00 C ATOM 978 O ALA A 63 5.036 -3.766 -8.621 1.00 0.00 O ATOM 979 CB ALA A 63 3.862 -5.505 -6.431 1.00 0.00 C ATOM 0 H ALA A 63 2.690 -6.281 -8.468 1.00 0.00 H new ATOM 0 HA ALA A 63 2.324 -4.073 -6.831 1.00 0.00 H new ATOM 0 HB1 ALA A 63 4.298 -4.934 -5.611 1.00 0.00 H new ATOM 0 HB2 ALA A 63 3.156 -6.232 -6.031 1.00 0.00 H new ATOM 0 HB3 ALA A 63 4.653 -6.026 -6.971 1.00 0.00 H new ATOM 985 N VAL A 64 3.843 -2.223 -7.502 1.00 0.00 N ATOM 986 CA VAL A 64 4.684 -1.063 -7.789 1.00 0.00 C ATOM 987 C VAL A 64 5.604 -0.819 -6.589 1.00 0.00 C ATOM 988 O VAL A 64 5.353 -1.359 -5.509 1.00 0.00 O ATOM 989 CB VAL A 64 3.787 0.160 -8.063 1.00 0.00 C ATOM 990 CG1 VAL A 64 3.075 0.056 -9.412 1.00 0.00 C ATOM 991 CG2 VAL A 64 2.713 0.355 -6.988 1.00 0.00 C ATOM 0 H VAL A 64 3.022 -1.983 -6.947 1.00 0.00 H new ATOM 0 HA VAL A 64 5.298 -1.238 -8.673 1.00 0.00 H new ATOM 0 HB VAL A 64 4.466 1.013 -8.060 1.00 0.00 H new ATOM 0 HG11 VAL A 64 2.454 0.939 -9.564 1.00 0.00 H new ATOM 0 HG12 VAL A 64 3.815 -0.009 -10.210 1.00 0.00 H new ATOM 0 HG13 VAL A 64 2.448 -0.836 -9.425 1.00 0.00 H new ATOM 0 HG21 VAL A 64 2.110 1.230 -7.231 1.00 0.00 H new ATOM 0 HG22 VAL A 64 2.073 -0.527 -6.948 1.00 0.00 H new ATOM 0 HG23 VAL A 64 3.190 0.501 -6.019 1.00 0.00 H new ATOM 1001 N LEU A 65 6.662 -0.014 -6.733 1.00 0.00 N ATOM 1002 CA LEU A 65 7.559 0.324 -5.642 1.00 0.00 C ATOM 1003 C LEU A 65 6.782 1.181 -4.650 1.00 0.00 C ATOM 1004 O LEU A 65 6.220 2.212 -5.025 1.00 0.00 O ATOM 1005 CB LEU A 65 8.783 1.093 -6.174 1.00 0.00 C ATOM 1006 CG LEU A 65 9.836 0.206 -6.866 1.00 0.00 C ATOM 1007 CD1 LEU A 65 10.868 1.102 -7.558 1.00 0.00 C ATOM 1008 CD2 LEU A 65 10.580 -0.720 -5.890 1.00 0.00 C ATOM 0 H LEU A 65 6.915 0.421 -7.620 1.00 0.00 H new ATOM 0 HA LEU A 65 7.922 -0.581 -5.155 1.00 0.00 H new ATOM 0 HB2 LEU A 65 8.443 1.851 -6.880 1.00 0.00 H new ATOM 0 HB3 LEU A 65 9.256 1.619 -5.345 1.00 0.00 H new ATOM 0 HG LEU A 65 9.302 -0.423 -7.578 1.00 0.00 H new ATOM 0 HD11 LEU A 65 11.617 0.481 -8.050 1.00 0.00 H new ATOM 0 HD12 LEU A 65 10.369 1.726 -8.300 1.00 0.00 H new ATOM 0 HD13 LEU A 65 11.353 1.737 -6.817 1.00 0.00 H new ATOM 0 HD21 LEU A 65 11.307 -1.318 -6.439 1.00 0.00 H new ATOM 0 HD22 LEU A 65 11.096 -0.120 -5.140 1.00 0.00 H new ATOM 0 HD23 LEU A 65 9.865 -1.380 -5.398 1.00 0.00 H new ATOM 1020 N LEU A 66 6.796 0.791 -3.377 1.00 0.00 N ATOM 1021 CA LEU A 66 6.223 1.548 -2.269 1.00 0.00 C ATOM 1022 C LEU A 66 6.710 3.001 -2.269 1.00 0.00 C ATOM 1023 O LEU A 66 5.925 3.914 -2.021 1.00 0.00 O ATOM 1024 CB LEU A 66 6.540 0.825 -0.940 1.00 0.00 C ATOM 1025 CG LEU A 66 6.062 1.578 0.322 1.00 0.00 C ATOM 1026 CD1 LEU A 66 4.553 1.864 0.318 1.00 0.00 C ATOM 1027 CD2 LEU A 66 6.383 0.727 1.554 1.00 0.00 C ATOM 0 H LEU A 66 7.220 -0.088 -3.080 1.00 0.00 H new ATOM 0 HA LEU A 66 5.140 1.593 -2.388 1.00 0.00 H new ATOM 0 HB2 LEU A 66 6.077 -0.162 -0.957 1.00 0.00 H new ATOM 0 HB3 LEU A 66 7.617 0.671 -0.871 1.00 0.00 H new ATOM 0 HG LEU A 66 6.581 2.537 0.338 1.00 0.00 H new ATOM 0 HD11 LEU A 66 4.281 2.394 1.231 1.00 0.00 H new ATOM 0 HD12 LEU A 66 4.301 2.477 -0.547 1.00 0.00 H new ATOM 0 HD13 LEU A 66 4.005 0.923 0.268 1.00 0.00 H new ATOM 0 HD21 LEU A 66 6.051 1.247 2.452 1.00 0.00 H new ATOM 0 HD22 LEU A 66 5.869 -0.231 1.478 1.00 0.00 H new ATOM 0 HD23 LEU A 66 7.458 0.558 1.609 1.00 0.00 H new ATOM 1039 N THR A 67 7.970 3.251 -2.614 1.00 0.00 N ATOM 1040 CA THR A 67 8.532 4.591 -2.577 1.00 0.00 C ATOM 1041 C THR A 67 7.990 5.446 -3.735 1.00 0.00 C ATOM 1042 O THR A 67 8.066 6.678 -3.689 1.00 0.00 O ATOM 1043 CB THR A 67 10.061 4.424 -2.497 1.00 0.00 C ATOM 1044 OG1 THR A 67 10.476 4.675 -1.176 1.00 0.00 O ATOM 1045 CG2 THR A 67 10.878 5.257 -3.471 1.00 0.00 C ATOM 0 H THR A 67 8.624 2.533 -2.925 1.00 0.00 H new ATOM 0 HA THR A 67 8.226 5.163 -1.701 1.00 0.00 H new ATOM 0 HB THR A 67 10.258 3.396 -2.800 1.00 0.00 H new ATOM 0 HG1 THR A 67 11.448 4.570 -1.113 1.00 0.00 H new ATOM 0 HG21 THR A 67 11.939 5.056 -3.321 1.00 0.00 H new ATOM 0 HG22 THR A 67 10.600 4.998 -4.493 1.00 0.00 H new ATOM 0 HG23 THR A 67 10.682 6.315 -3.298 1.00 0.00 H new ATOM 1053 N ASP A 68 7.382 4.830 -4.754 1.00 0.00 N ATOM 1054 CA ASP A 68 6.641 5.560 -5.768 1.00 0.00 C ATOM 1055 C ASP A 68 5.168 5.685 -5.427 1.00 0.00 C ATOM 1056 O ASP A 68 4.602 6.741 -5.674 1.00 0.00 O ATOM 1057 CB ASP A 68 6.874 5.009 -7.179 1.00 0.00 C ATOM 1058 CG ASP A 68 7.610 6.064 -8.003 1.00 0.00 C ATOM 1059 OD1 ASP A 68 7.240 7.261 -7.929 1.00 0.00 O ATOM 1060 OD2 ASP A 68 8.643 5.756 -8.624 1.00 0.00 O ATOM 0 H ASP A 68 7.394 3.819 -4.892 1.00 0.00 H new ATOM 0 HA ASP A 68 7.042 6.573 -5.771 1.00 0.00 H new ATOM 0 HB2 ASP A 68 7.458 4.090 -7.134 1.00 0.00 H new ATOM 0 HB3 ASP A 68 5.923 4.759 -7.649 1.00 0.00 H new ATOM 1065 N VAL A 69 4.554 4.700 -4.768 1.00 0.00 N ATOM 1066 CA VAL A 69 3.196 4.827 -4.226 1.00 0.00 C ATOM 1067 C VAL A 69 3.098 6.069 -3.333 1.00 0.00 C ATOM 1068 O VAL A 69 2.147 6.846 -3.439 1.00 0.00 O ATOM 1069 CB VAL A 69 2.829 3.537 -3.472 1.00 0.00 C ATOM 1070 CG1 VAL A 69 1.506 3.640 -2.723 1.00 0.00 C ATOM 1071 CG2 VAL A 69 2.720 2.370 -4.451 1.00 0.00 C ATOM 0 H VAL A 69 4.983 3.791 -4.594 1.00 0.00 H new ATOM 0 HA VAL A 69 2.479 4.959 -5.036 1.00 0.00 H new ATOM 0 HB VAL A 69 3.625 3.376 -2.745 1.00 0.00 H new ATOM 0 HG11 VAL A 69 1.303 2.699 -2.212 1.00 0.00 H new ATOM 0 HG12 VAL A 69 1.564 4.445 -1.991 1.00 0.00 H new ATOM 0 HG13 VAL A 69 0.703 3.849 -3.430 1.00 0.00 H new ATOM 0 HG21 VAL A 69 2.460 1.462 -3.907 1.00 0.00 H new ATOM 0 HG22 VAL A 69 1.947 2.585 -5.189 1.00 0.00 H new ATOM 0 HG23 VAL A 69 3.675 2.229 -4.957 1.00 0.00 H new ATOM 1081 N LEU A 70 4.116 6.296 -2.505 1.00 0.00 N ATOM 1082 CA LEU A 70 4.284 7.481 -1.664 1.00 0.00 C ATOM 1083 C LEU A 70 4.294 8.798 -2.447 1.00 0.00 C ATOM 1084 O LEU A 70 3.852 9.817 -1.918 1.00 0.00 O ATOM 1085 CB LEU A 70 5.576 7.323 -0.864 1.00 0.00 C ATOM 1086 CG LEU A 70 5.372 6.744 0.538 1.00 0.00 C ATOM 1087 CD1 LEU A 70 4.387 5.580 0.582 1.00 0.00 C ATOM 1088 CD2 LEU A 70 6.728 6.286 1.044 1.00 0.00 C ATOM 0 H LEU A 70 4.881 5.630 -2.397 1.00 0.00 H new ATOM 0 HA LEU A 70 3.419 7.544 -1.004 1.00 0.00 H new ATOM 0 HB2 LEU A 70 6.257 6.677 -1.417 1.00 0.00 H new ATOM 0 HB3 LEU A 70 6.059 8.296 -0.777 1.00 0.00 H new ATOM 0 HG LEU A 70 4.940 7.523 1.166 1.00 0.00 H new ATOM 0 HD11 LEU A 70 4.293 5.221 1.607 1.00 0.00 H new ATOM 0 HD12 LEU A 70 3.413 5.914 0.224 1.00 0.00 H new ATOM 0 HD13 LEU A 70 4.750 4.772 -0.053 1.00 0.00 H new ATOM 0 HD21 LEU A 70 6.620 5.866 2.044 1.00 0.00 H new ATOM 0 HD22 LEU A 70 7.129 5.526 0.373 1.00 0.00 H new ATOM 0 HD23 LEU A 70 7.410 7.136 1.079 1.00 0.00 H new ATOM 1100 N ARG A 71 4.810 8.818 -3.679 1.00 0.00 N ATOM 1101 CA ARG A 71 4.790 10.001 -4.534 1.00 0.00 C ATOM 1102 C ARG A 71 3.472 10.094 -5.306 1.00 0.00 C ATOM 1103 O ARG A 71 2.977 11.203 -5.528 1.00 0.00 O ATOM 1104 CB ARG A 71 6.011 9.962 -5.465 1.00 0.00 C ATOM 1105 CG ARG A 71 5.997 11.120 -6.474 1.00 0.00 C ATOM 1106 CD ARG A 71 7.391 11.554 -6.933 1.00 0.00 C ATOM 1107 NE ARG A 71 8.046 12.422 -5.942 1.00 0.00 N ATOM 1108 CZ ARG A 71 9.099 12.161 -5.161 1.00 0.00 C ATOM 1109 NH1 ARG A 71 9.681 10.964 -5.124 1.00 0.00 N ATOM 1110 NH2 ARG A 71 9.566 13.141 -4.407 1.00 0.00 N ATOM 0 H ARG A 71 5.255 8.008 -4.111 1.00 0.00 H new ATOM 0 HA ARG A 71 4.851 10.902 -3.924 1.00 0.00 H new ATOM 0 HB2 ARG A 71 6.923 10.009 -4.870 1.00 0.00 H new ATOM 0 HB3 ARG A 71 6.029 9.013 -6.001 1.00 0.00 H new ATOM 0 HG2 ARG A 71 5.413 10.824 -7.346 1.00 0.00 H new ATOM 0 HG3 ARG A 71 5.489 11.974 -6.026 1.00 0.00 H new ATOM 0 HD2 ARG A 71 8.007 10.672 -7.108 1.00 0.00 H new ATOM 0 HD3 ARG A 71 7.313 12.082 -7.884 1.00 0.00 H new ATOM 0 HE ARG A 71 7.640 13.352 -5.836 1.00 0.00 H new ATOM 0 HH11 ARG A 71 9.325 10.206 -5.706 1.00 0.00 H new ATOM 0 HH12 ARG A 71 10.483 10.806 -4.514 1.00 0.00 H new ATOM 0 HH21 ARG A 71 9.124 14.060 -4.434 1.00 0.00 H new ATOM 0 HH22 ARG A 71 10.368 12.978 -3.798 1.00 0.00 H new ATOM 1124 N LEU A 72 2.924 8.960 -5.742 1.00 0.00 N ATOM 1125 CA LEU A 72 1.706 8.878 -6.538 1.00 0.00 C ATOM 1126 C LEU A 72 0.531 9.432 -5.739 1.00 0.00 C ATOM 1127 O LEU A 72 -0.129 10.359 -6.197 1.00 0.00 O ATOM 1128 CB LEU A 72 1.453 7.425 -6.975 1.00 0.00 C ATOM 1129 CG LEU A 72 2.389 6.932 -8.098 1.00 0.00 C ATOM 1130 CD1 LEU A 72 2.239 5.420 -8.293 1.00 0.00 C ATOM 1131 CD2 LEU A 72 2.147 7.641 -9.431 1.00 0.00 C ATOM 0 H LEU A 72 3.331 8.046 -5.543 1.00 0.00 H new ATOM 0 HA LEU A 72 1.820 9.480 -7.439 1.00 0.00 H new ATOM 0 HB2 LEU A 72 1.566 6.772 -6.110 1.00 0.00 H new ATOM 0 HB3 LEU A 72 0.420 7.333 -7.311 1.00 0.00 H new ATOM 0 HG LEU A 72 3.403 7.172 -7.779 1.00 0.00 H new ATOM 0 HD11 LEU A 72 2.906 5.088 -9.089 1.00 0.00 H new ATOM 0 HD12 LEU A 72 2.496 4.906 -7.366 1.00 0.00 H new ATOM 0 HD13 LEU A 72 1.209 5.188 -8.563 1.00 0.00 H new ATOM 0 HD21 LEU A 72 2.835 7.251 -10.181 1.00 0.00 H new ATOM 0 HD22 LEU A 72 1.121 7.467 -9.755 1.00 0.00 H new ATOM 0 HD23 LEU A 72 2.312 8.712 -9.309 1.00 0.00 H new ATOM 1143 N SER A 73 0.327 8.941 -4.515 1.00 0.00 N ATOM 1144 CA SER A 73 -0.654 9.474 -3.583 1.00 0.00 C ATOM 1145 C SER A 73 0.134 10.109 -2.448 1.00 0.00 C ATOM 1146 O SER A 73 0.748 9.408 -1.641 1.00 0.00 O ATOM 1147 CB SER A 73 -1.608 8.367 -3.126 1.00 0.00 C ATOM 1148 OG SER A 73 -2.712 8.882 -2.406 1.00 0.00 O ATOM 0 H SER A 73 0.850 8.149 -4.143 1.00 0.00 H new ATOM 0 HA SER A 73 -1.295 10.230 -4.037 1.00 0.00 H new ATOM 0 HB2 SER A 73 -1.967 7.816 -3.995 1.00 0.00 H new ATOM 0 HB3 SER A 73 -1.067 7.657 -2.501 1.00 0.00 H new ATOM 0 HG SER A 73 -3.298 8.145 -2.134 1.00 0.00 H new