USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 365 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 52 LYS NZ :NH3+ -112:sc= 0.145 (180deg=-0.596) USER MOD Set 1.2: A 53 THR OG1 : rot 180:sc= 0.205 USER MOD Set 2.1: A 15 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 16 ASN : amide:sc= 0.171 K(o=0.17,f=-5.3!) USER MOD Single : A 18 GLN : amide:sc= -4.51! C(o=-4.5!,f=-5.9!) USER MOD Single : A 19 THR OG1 : rot 74:sc= 0.378 USER MOD Single : A 24 LYS NZ :NH3+ 161:sc= -0.105 (180deg=-0.495) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 4:sc= 1.2 USER MOD Single : A 29 GLN : amide:sc= -3.83! C(o=-3.8!,f=-4.4!) USER MOD Single : A 30 LYS NZ :NH3+ -161:sc= -0.0952 (180deg=-0.439) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0.0146 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 MET CE :methyl -110:sc= -0.27 (180deg=-3.02!) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 179 N SER A 15 -7.328 -10.256 -0.023 1.00 0.00 N ATOM 180 CA SER A 15 -8.544 -10.028 0.749 1.00 0.00 C ATOM 181 C SER A 15 -8.316 -8.967 1.821 1.00 0.00 C ATOM 182 O SER A 15 -7.177 -8.639 2.153 1.00 0.00 O ATOM 183 CB SER A 15 -9.013 -11.332 1.397 1.00 0.00 C ATOM 184 OG SER A 15 -10.351 -11.222 1.853 1.00 0.00 O ATOM 0 HA SER A 15 -9.316 -9.671 0.068 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.936 -12.147 0.678 1.00 0.00 H new ATOM 0 HB3 SER A 15 -8.360 -11.582 2.233 1.00 0.00 H new ATOM 0 HG SER A 15 -10.628 -12.069 2.262 1.00 0.00 H new ATOM 190 N ASN A 16 -9.408 -8.433 2.358 1.00 0.00 N ATOM 191 CA ASN A 16 -9.328 -7.408 3.392 1.00 0.00 C ATOM 192 C ASN A 16 -8.368 -7.827 4.501 1.00 0.00 C ATOM 193 O ASN A 16 -7.418 -7.111 4.818 1.00 0.00 O ATOM 194 CB ASN A 16 -10.715 -7.137 3.978 1.00 0.00 C ATOM 195 CG ASN A 16 -11.537 -8.403 4.130 1.00 0.00 C ATOM 196 OD1 ASN A 16 -11.769 -9.125 3.160 1.00 0.00 O ATOM 197 ND2 ASN A 16 -11.980 -8.677 5.351 1.00 0.00 N ATOM 0 H ASN A 16 -10.358 -8.693 2.094 1.00 0.00 H new ATOM 0 HA ASN A 16 -8.949 -6.494 2.934 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -10.608 -6.658 4.951 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.248 -6.437 3.335 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.538 -9.515 5.515 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -11.763 -8.049 6.125 1.00 0.00 H new ATOM 204 N ASP A 17 -8.622 -8.992 5.087 1.00 0.00 N ATOM 205 CA ASP A 17 -7.780 -9.508 6.159 1.00 0.00 C ATOM 206 C ASP A 17 -6.371 -9.800 5.651 1.00 0.00 C ATOM 207 O ASP A 17 -5.385 -9.360 6.242 1.00 0.00 O ATOM 208 CB ASP A 17 -8.394 -10.777 6.753 1.00 0.00 C ATOM 209 CG ASP A 17 -7.889 -11.064 8.153 1.00 0.00 C ATOM 210 OD1 ASP A 17 -7.787 -10.111 8.954 1.00 0.00 O ATOM 211 OD2 ASP A 17 -7.595 -12.242 8.448 1.00 0.00 O ATOM 0 H ASP A 17 -9.405 -9.597 4.837 1.00 0.00 H new ATOM 0 HA ASP A 17 -7.716 -8.746 6.936 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.479 -10.676 6.775 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.166 -11.624 6.107 1.00 0.00 H new ATOM 216 N GLN A 18 -6.285 -10.544 4.554 1.00 0.00 N ATOM 217 CA GLN A 18 -4.997 -10.895 3.968 1.00 0.00 C ATOM 218 C GLN A 18 -4.073 -9.683 3.919 1.00 0.00 C ATOM 219 O GLN A 18 -2.929 -9.742 4.372 1.00 0.00 O ATOM 220 CB GLN A 18 -5.190 -11.461 2.560 1.00 0.00 C ATOM 221 CG GLN A 18 -5.431 -12.962 2.535 1.00 0.00 C ATOM 222 CD GLN A 18 -5.666 -13.492 1.135 1.00 0.00 C ATOM 223 OE1 GLN A 18 -5.699 -12.731 0.167 1.00 0.00 O ATOM 224 NE2 GLN A 18 -5.831 -14.804 1.018 1.00 0.00 N ATOM 0 H GLN A 18 -7.092 -10.916 4.053 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.536 -11.656 4.597 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -6.034 -10.958 2.088 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.308 -11.233 1.962 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.572 -13.471 2.973 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.294 -13.198 3.158 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.796 -15.398 1.846 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -5.993 -15.218 0.100 1.00 0.00 H new ATOM 233 N THR A 19 -4.575 -8.583 3.366 1.00 0.00 N ATOM 234 CA THR A 19 -3.795 -7.357 3.257 1.00 0.00 C ATOM 235 C THR A 19 -3.412 -6.825 4.633 1.00 0.00 C ATOM 236 O THR A 19 -2.247 -6.518 4.888 1.00 0.00 O ATOM 237 CB THR A 19 -4.568 -6.266 2.493 1.00 0.00 C ATOM 238 OG1 THR A 19 -4.997 -6.768 1.222 1.00 0.00 O ATOM 239 CG2 THR A 19 -3.702 -5.031 2.290 1.00 0.00 C ATOM 0 H THR A 19 -5.519 -8.517 2.986 1.00 0.00 H new ATOM 0 HA THR A 19 -2.890 -7.606 2.703 1.00 0.00 H new ATOM 0 HB THR A 19 -5.439 -5.987 3.085 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.746 -7.387 1.351 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.269 -4.274 1.748 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.401 -4.634 3.260 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.815 -5.299 1.717 1.00 0.00 H new ATOM 247 N ILE A 20 -4.399 -6.718 5.516 1.00 0.00 N ATOM 248 CA ILE A 20 -4.164 -6.223 6.867 1.00 0.00 C ATOM 249 C ILE A 20 -2.902 -6.836 7.465 1.00 0.00 C ATOM 250 O ILE A 20 -2.000 -6.121 7.900 1.00 0.00 O ATOM 251 CB ILE A 20 -5.356 -6.527 7.793 1.00 0.00 C ATOM 252 CG1 ILE A 20 -6.571 -5.690 7.387 1.00 0.00 C ATOM 253 CG2 ILE A 20 -4.982 -6.259 9.243 1.00 0.00 C ATOM 254 CD1 ILE A 20 -7.877 -6.209 7.947 1.00 0.00 C ATOM 0 H ILE A 20 -5.369 -6.967 5.320 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.040 -5.143 6.790 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.615 -7.581 7.694 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.423 -4.664 7.723 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.637 -5.663 6.299 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.835 -6.478 9.885 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.142 -6.894 9.525 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.701 -5.212 9.359 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.694 -5.567 7.619 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -8.048 -7.225 7.591 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -7.831 -6.210 9.036 1.00 0.00 H new ATOM 266 N GLU A 21 -2.845 -8.164 7.480 1.00 0.00 N ATOM 267 CA GLU A 21 -1.692 -8.873 8.023 1.00 0.00 C ATOM 268 C GLU A 21 -0.455 -8.642 7.160 1.00 0.00 C ATOM 269 O GLU A 21 0.598 -8.243 7.659 1.00 0.00 O ATOM 270 CB GLU A 21 -1.987 -10.371 8.122 1.00 0.00 C ATOM 271 CG GLU A 21 -2.622 -10.782 9.440 1.00 0.00 C ATOM 272 CD GLU A 21 -1.594 -11.153 10.492 1.00 0.00 C ATOM 273 OE1 GLU A 21 -0.625 -10.386 10.672 1.00 0.00 O ATOM 274 OE2 GLU A 21 -1.760 -12.210 11.135 1.00 0.00 O ATOM 0 H GLU A 21 -3.583 -8.770 7.123 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.495 -8.482 9.021 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.649 -10.657 7.305 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.058 -10.925 7.988 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.239 -9.964 9.813 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.285 -11.630 9.271 1.00 0.00 H new ATOM 281 N LEU A 22 -0.590 -8.896 5.864 1.00 0.00 N ATOM 282 CA LEU A 22 0.516 -8.717 4.929 1.00 0.00 C ATOM 283 C LEU A 22 1.280 -7.432 5.231 1.00 0.00 C ATOM 284 O LEU A 22 2.473 -7.328 4.950 1.00 0.00 O ATOM 285 CB LEU A 22 -0.005 -8.689 3.491 1.00 0.00 C ATOM 286 CG LEU A 22 -0.266 -10.051 2.846 1.00 0.00 C ATOM 287 CD1 LEU A 22 -1.022 -9.884 1.537 1.00 0.00 C ATOM 288 CD2 LEU A 22 1.043 -10.793 2.618 1.00 0.00 C ATOM 0 H LEU A 22 -1.455 -9.227 5.436 1.00 0.00 H new ATOM 0 HA LEU A 22 1.198 -9.559 5.045 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.933 -8.117 3.473 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.715 -8.149 2.875 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.881 -10.642 3.525 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.199 -10.863 1.092 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.977 -9.394 1.728 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.433 -9.275 0.852 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.838 -11.760 2.158 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.684 -10.207 1.959 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.546 -10.945 3.573 1.00 0.00 H new ATOM 300 N GLU A 23 0.584 -6.456 5.806 1.00 0.00 N ATOM 301 CA GLU A 23 1.198 -5.178 6.146 1.00 0.00 C ATOM 302 C GLU A 23 1.809 -5.223 7.544 1.00 0.00 C ATOM 303 O GLU A 23 3.007 -5.001 7.718 1.00 0.00 O ATOM 304 CB GLU A 23 0.165 -4.053 6.065 1.00 0.00 C ATOM 305 CG GLU A 23 -0.431 -3.872 4.679 1.00 0.00 C ATOM 306 CD GLU A 23 -0.871 -2.445 4.414 1.00 0.00 C ATOM 307 OE1 GLU A 23 -0.022 -1.630 3.997 1.00 0.00 O ATOM 308 OE2 GLU A 23 -2.065 -2.144 4.624 1.00 0.00 O ATOM 0 H GLU A 23 -0.405 -6.526 6.046 1.00 0.00 H new ATOM 0 HA GLU A 23 1.993 -4.983 5.427 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.638 -4.257 6.773 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.633 -3.119 6.375 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.304 -4.166 3.930 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.286 -4.539 4.565 1.00 0.00 H new ATOM 315 N LYS A 24 0.976 -5.513 8.538 1.00 0.00 N ATOM 316 CA LYS A 24 1.431 -5.588 9.921 1.00 0.00 C ATOM 317 C LYS A 24 2.743 -6.361 10.020 1.00 0.00 C ATOM 318 O LYS A 24 3.499 -6.199 10.978 1.00 0.00 O ATOM 319 CB LYS A 24 0.366 -6.256 10.794 1.00 0.00 C ATOM 320 CG LYS A 24 -0.920 -5.456 10.903 1.00 0.00 C ATOM 321 CD LYS A 24 -2.116 -6.356 11.168 1.00 0.00 C ATOM 322 CE LYS A 24 -2.063 -6.955 12.565 1.00 0.00 C ATOM 323 NZ LYS A 24 -2.023 -5.904 13.618 1.00 0.00 N ATOM 0 H LYS A 24 -0.019 -5.700 8.411 1.00 0.00 H new ATOM 0 HA LYS A 24 1.600 -4.572 10.278 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.138 -7.240 10.385 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.773 -6.412 11.793 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.828 -4.725 11.707 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.081 -4.897 9.981 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.036 -5.784 11.051 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.142 -7.156 10.428 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.934 -7.592 12.720 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.183 -7.592 12.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.308 -6.315 14.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.057 -5.526 13.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.676 -5.135 13.366 1.00 0.00 H new ATOM 337 N LYS A 25 3.007 -7.199 9.024 1.00 0.00 N ATOM 338 CA LYS A 25 4.229 -7.995 8.998 1.00 0.00 C ATOM 339 C LYS A 25 5.395 -7.184 8.441 1.00 0.00 C ATOM 340 O LYS A 25 6.417 -7.012 9.105 1.00 0.00 O ATOM 341 CB LYS A 25 4.023 -9.255 8.154 1.00 0.00 C ATOM 342 CG LYS A 25 5.170 -10.246 8.251 1.00 0.00 C ATOM 343 CD LYS A 25 5.254 -10.868 9.634 1.00 0.00 C ATOM 344 CE LYS A 25 6.046 -12.167 9.614 1.00 0.00 C ATOM 345 NZ LYS A 25 6.004 -12.863 10.930 1.00 0.00 N ATOM 0 H LYS A 25 2.391 -7.345 8.224 1.00 0.00 H new ATOM 0 HA LYS A 25 4.466 -8.284 10.022 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.102 -9.746 8.468 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.891 -8.966 7.111 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.038 -11.030 7.506 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.108 -9.742 8.020 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.723 -10.165 10.322 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.249 -11.059 10.010 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.645 -12.825 8.843 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.082 -11.957 9.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.555 -13.743 10.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.409 -12.246 11.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.018 -13.087 11.173 1.00 0.00 H new ATOM 359 N PHE A 26 5.233 -6.685 7.220 1.00 0.00 N ATOM 360 CA PHE A 26 6.273 -5.891 6.575 1.00 0.00 C ATOM 361 C PHE A 26 6.818 -4.832 7.528 1.00 0.00 C ATOM 362 O PHE A 26 8.015 -4.545 7.533 1.00 0.00 O ATOM 363 CB PHE A 26 5.724 -5.223 5.313 1.00 0.00 C ATOM 364 CG PHE A 26 6.514 -4.022 4.878 1.00 0.00 C ATOM 365 CD1 PHE A 26 6.289 -2.782 5.454 1.00 0.00 C ATOM 366 CD2 PHE A 26 7.483 -4.133 3.893 1.00 0.00 C ATOM 367 CE1 PHE A 26 7.015 -1.676 5.055 1.00 0.00 C ATOM 368 CE2 PHE A 26 8.212 -3.030 3.491 1.00 0.00 C ATOM 369 CZ PHE A 26 7.978 -1.800 4.073 1.00 0.00 C ATOM 0 H PHE A 26 4.392 -6.816 6.657 1.00 0.00 H new ATOM 0 HA PHE A 26 7.088 -6.560 6.299 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.710 -5.952 4.503 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.691 -4.924 5.490 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.538 -2.679 6.223 1.00 0.00 H new ATOM 0 HD2 PHE A 26 7.670 -5.093 3.434 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.829 -0.715 5.511 1.00 0.00 H new ATOM 0 HE2 PHE A 26 8.964 -3.130 2.722 1.00 0.00 H new ATOM 0 HZ PHE A 26 8.547 -0.937 3.761 1.00 0.00 H new ATOM 379 N GLU A 27 5.932 -4.256 8.334 1.00 0.00 N ATOM 380 CA GLU A 27 6.324 -3.228 9.290 1.00 0.00 C ATOM 381 C GLU A 27 7.354 -3.769 10.278 1.00 0.00 C ATOM 382 O GLU A 27 8.401 -3.159 10.498 1.00 0.00 O ATOM 383 CB GLU A 27 5.100 -2.709 10.046 1.00 0.00 C ATOM 384 CG GLU A 27 3.957 -2.287 9.138 1.00 0.00 C ATOM 385 CD GLU A 27 4.240 -0.987 8.411 1.00 0.00 C ATOM 386 OE1 GLU A 27 4.545 0.018 9.087 1.00 0.00 O ATOM 387 OE2 GLU A 27 4.156 -0.974 7.165 1.00 0.00 O ATOM 0 H GLU A 27 4.938 -4.484 8.344 1.00 0.00 H new ATOM 0 HA GLU A 27 6.775 -2.405 8.735 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.746 -3.486 10.724 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.397 -1.859 10.661 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.768 -3.074 8.408 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.049 -2.178 9.730 1.00 0.00 H new ATOM 394 N THR A 28 7.049 -4.919 10.872 1.00 0.00 N ATOM 395 CA THR A 28 7.945 -5.542 11.837 1.00 0.00 C ATOM 396 C THR A 28 9.175 -6.123 11.150 1.00 0.00 C ATOM 397 O THR A 28 10.204 -6.350 11.787 1.00 0.00 O ATOM 398 CB THR A 28 7.235 -6.659 12.625 1.00 0.00 C ATOM 399 OG1 THR A 28 6.628 -7.587 11.718 1.00 0.00 O ATOM 400 CG2 THR A 28 6.175 -6.079 13.550 1.00 0.00 C ATOM 0 H THR A 28 6.187 -5.437 10.701 1.00 0.00 H new ATOM 0 HA THR A 28 8.255 -4.760 12.530 1.00 0.00 H new ATOM 0 HB THR A 28 7.979 -7.176 13.231 1.00 0.00 H new ATOM 0 HG1 THR A 28 6.858 -7.342 10.797 1.00 0.00 H new ATOM 0 HG21 THR A 28 5.687 -6.887 14.096 1.00 0.00 H new ATOM 0 HG22 THR A 28 6.644 -5.395 14.257 1.00 0.00 H new ATOM 0 HG23 THR A 28 5.433 -5.540 12.961 1.00 0.00 H new ATOM 408 N GLN A 29 9.062 -6.363 9.847 1.00 0.00 N ATOM 409 CA GLN A 29 10.166 -6.919 9.074 1.00 0.00 C ATOM 410 C GLN A 29 9.967 -6.666 7.583 1.00 0.00 C ATOM 411 O GLN A 29 9.061 -7.223 6.964 1.00 0.00 O ATOM 412 CB GLN A 29 10.295 -8.420 9.337 1.00 0.00 C ATOM 413 CG GLN A 29 11.722 -8.935 9.231 1.00 0.00 C ATOM 414 CD GLN A 29 11.792 -10.448 9.156 1.00 0.00 C ATOM 415 OE1 GLN A 29 10.942 -11.148 9.707 1.00 0.00 O ATOM 416 NE2 GLN A 29 12.807 -10.960 8.471 1.00 0.00 N ATOM 0 H GLN A 29 8.217 -6.181 9.305 1.00 0.00 H new ATOM 0 HA GLN A 29 11.084 -6.423 9.389 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.911 -8.640 10.333 1.00 0.00 H new ATOM 0 HB3 GLN A 29 9.669 -8.960 8.627 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.193 -8.509 8.345 1.00 0.00 H new ATOM 0 HG3 GLN A 29 12.294 -8.591 10.093 1.00 0.00 H new ATOM 0 HE21 GLN A 29 13.488 -10.342 8.030 1.00 0.00 H new ATOM 0 HE22 GLN A 29 12.906 -11.972 8.385 1.00 0.00 H new ATOM 425 N LYS A 30 10.821 -5.824 7.012 1.00 0.00 N ATOM 426 CA LYS A 30 10.741 -5.497 5.593 1.00 0.00 C ATOM 427 C LYS A 30 10.881 -6.752 4.738 1.00 0.00 C ATOM 428 O LYS A 30 10.289 -6.852 3.663 1.00 0.00 O ATOM 429 CB LYS A 30 11.830 -4.489 5.219 1.00 0.00 C ATOM 430 CG LYS A 30 11.812 -3.231 6.070 1.00 0.00 C ATOM 431 CD LYS A 30 10.667 -2.310 5.681 1.00 0.00 C ATOM 432 CE LYS A 30 10.499 -1.176 6.680 1.00 0.00 C ATOM 433 NZ LYS A 30 10.139 -1.680 8.035 1.00 0.00 N ATOM 0 H LYS A 30 11.577 -5.355 7.510 1.00 0.00 H new ATOM 0 HA LYS A 30 9.763 -5.055 5.402 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.805 -4.968 5.314 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.712 -4.211 4.172 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.720 -3.503 7.121 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.759 -2.702 5.959 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.851 -1.898 4.689 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.742 -2.883 5.621 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.425 -0.604 6.739 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.725 -0.494 6.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.725 -0.907 8.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.448 -2.452 7.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.993 -2.033 8.512 1.00 0.00 H new ATOM 447 N TYR A 31 11.666 -7.708 5.222 1.00 0.00 N ATOM 448 CA TYR A 31 11.884 -8.957 4.501 1.00 0.00 C ATOM 449 C TYR A 31 11.489 -10.156 5.357 1.00 0.00 C ATOM 450 O TYR A 31 11.273 -10.029 6.563 1.00 0.00 O ATOM 451 CB TYR A 31 13.349 -9.078 4.079 1.00 0.00 C ATOM 452 CG TYR A 31 13.912 -7.810 3.478 1.00 0.00 C ATOM 453 CD1 TYR A 31 14.368 -6.777 4.288 1.00 0.00 C ATOM 454 CD2 TYR A 31 13.990 -7.645 2.101 1.00 0.00 C ATOM 455 CE1 TYR A 31 14.883 -5.616 3.743 1.00 0.00 C ATOM 456 CE2 TYR A 31 14.505 -6.489 1.547 1.00 0.00 C ATOM 457 CZ TYR A 31 14.949 -5.477 2.373 1.00 0.00 C ATOM 458 OH TYR A 31 15.463 -4.323 1.826 1.00 0.00 O ATOM 0 H TYR A 31 12.162 -7.642 6.111 1.00 0.00 H new ATOM 0 HA TYR A 31 11.256 -8.947 3.610 1.00 0.00 H new ATOM 0 HB2 TYR A 31 13.947 -9.355 4.947 1.00 0.00 H new ATOM 0 HB3 TYR A 31 13.444 -9.887 3.355 1.00 0.00 H new ATOM 0 HD1 TYR A 31 14.319 -6.883 5.362 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.642 -8.435 1.452 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.232 -4.822 4.387 1.00 0.00 H new ATOM 0 HE2 TYR A 31 14.560 -6.378 0.474 1.00 0.00 H new ATOM 0 HH TYR A 31 15.440 -4.386 0.848 1.00 0.00 H new ATOM 468 N LEU A 32 11.398 -11.321 4.725 1.00 0.00 N ATOM 469 CA LEU A 32 11.030 -12.546 5.427 1.00 0.00 C ATOM 470 C LEU A 32 11.720 -13.757 4.808 1.00 0.00 C ATOM 471 O LEU A 32 11.523 -14.061 3.631 1.00 0.00 O ATOM 472 CB LEU A 32 9.512 -12.738 5.397 1.00 0.00 C ATOM 473 CG LEU A 32 8.681 -11.617 6.022 1.00 0.00 C ATOM 474 CD1 LEU A 32 7.240 -11.691 5.543 1.00 0.00 C ATOM 475 CD2 LEU A 32 8.744 -11.690 7.541 1.00 0.00 C ATOM 0 H LEU A 32 11.574 -11.443 3.728 1.00 0.00 H new ATOM 0 HA LEU A 32 11.358 -12.455 6.462 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.202 -12.858 4.359 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.274 -13.669 5.911 1.00 0.00 H new ATOM 0 HG LEU A 32 9.099 -10.661 5.706 1.00 0.00 H new ATOM 0 HD11 LEU A 32 6.663 -10.886 5.998 1.00 0.00 H new ATOM 0 HD12 LEU A 32 7.212 -11.589 4.458 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.810 -12.651 5.829 1.00 0.00 H new ATOM 0 HD21 LEU A 32 8.147 -10.885 7.969 1.00 0.00 H new ATOM 0 HD22 LEU A 32 8.351 -12.650 7.876 1.00 0.00 H new ATOM 0 HD23 LEU A 32 9.779 -11.587 7.868 1.00 0.00 H new ATOM 487 N SER A 33 12.527 -14.446 5.608 1.00 0.00 N ATOM 488 CA SER A 33 13.247 -15.623 5.138 1.00 0.00 C ATOM 489 C SER A 33 12.277 -16.697 4.655 1.00 0.00 C ATOM 490 O SER A 33 11.117 -16.752 5.065 1.00 0.00 O ATOM 491 CB SER A 33 14.132 -16.184 6.253 1.00 0.00 C ATOM 492 OG SER A 33 14.776 -15.142 6.966 1.00 0.00 O ATOM 0 H SER A 33 12.699 -14.209 6.585 1.00 0.00 H new ATOM 0 HA SER A 33 13.876 -15.323 4.300 1.00 0.00 H new ATOM 0 HB2 SER A 33 13.527 -16.778 6.938 1.00 0.00 H new ATOM 0 HB3 SER A 33 14.879 -16.853 5.827 1.00 0.00 H new ATOM 0 HG SER A 33 15.334 -15.526 7.674 1.00 0.00 H new ATOM 498 N PRO A 34 12.761 -17.572 3.762 1.00 0.00 N ATOM 499 CA PRO A 34 11.954 -18.661 3.203 1.00 0.00 C ATOM 500 C PRO A 34 11.203 -19.437 4.279 1.00 0.00 C ATOM 501 O PRO A 34 10.022 -19.756 4.138 1.00 0.00 O ATOM 502 CB PRO A 34 12.992 -19.558 2.522 1.00 0.00 C ATOM 503 CG PRO A 34 14.121 -18.645 2.190 1.00 0.00 C ATOM 504 CD PRO A 34 14.134 -17.567 3.229 1.00 0.00 C ATOM 0 HA PRO A 34 11.182 -18.291 2.528 1.00 0.00 H new ATOM 0 HB2 PRO A 34 13.315 -20.363 3.183 1.00 0.00 H new ATOM 0 HB3 PRO A 34 12.584 -20.026 1.626 1.00 0.00 H new ATOM 0 HG2 PRO A 34 15.067 -19.187 2.185 1.00 0.00 H new ATOM 0 HG3 PRO A 34 13.993 -18.219 1.195 1.00 0.00 H new ATOM 0 HD2 PRO A 34 14.866 -17.773 4.010 1.00 0.00 H new ATOM 0 HD3 PRO A 34 14.392 -16.600 2.798 1.00 0.00 H new ATOM 512 N PRO A 35 11.901 -19.749 5.381 1.00 0.00 N ATOM 513 CA PRO A 35 11.319 -20.491 6.503 1.00 0.00 C ATOM 514 C PRO A 35 9.969 -19.929 6.932 1.00 0.00 C ATOM 515 O PRO A 35 9.036 -20.679 7.216 1.00 0.00 O ATOM 516 CB PRO A 35 12.352 -20.314 7.619 1.00 0.00 C ATOM 517 CG PRO A 35 13.641 -20.082 6.910 1.00 0.00 C ATOM 518 CD PRO A 35 13.313 -19.401 5.616 1.00 0.00 C ATOM 0 HA PRO A 35 11.124 -21.532 6.246 1.00 0.00 H new ATOM 0 HB2 PRO A 35 12.098 -19.473 8.264 1.00 0.00 H new ATOM 0 HB3 PRO A 35 12.403 -21.198 8.254 1.00 0.00 H new ATOM 0 HG2 PRO A 35 14.307 -19.464 7.513 1.00 0.00 H new ATOM 0 HG3 PRO A 35 14.157 -21.025 6.730 1.00 0.00 H new ATOM 0 HD2 PRO A 35 13.452 -18.322 5.686 1.00 0.00 H new ATOM 0 HD3 PRO A 35 13.952 -19.753 4.806 1.00 0.00 H new ATOM 526 N GLU A 36 9.872 -18.603 6.977 1.00 0.00 N ATOM 527 CA GLU A 36 8.635 -17.941 7.372 1.00 0.00 C ATOM 528 C GLU A 36 7.692 -17.795 6.181 1.00 0.00 C ATOM 529 O GLU A 36 6.643 -18.438 6.124 1.00 0.00 O ATOM 530 CB GLU A 36 8.935 -16.566 7.971 1.00 0.00 C ATOM 531 CG GLU A 36 10.100 -16.567 8.947 1.00 0.00 C ATOM 532 CD GLU A 36 9.668 -16.863 10.370 1.00 0.00 C ATOM 533 OE1 GLU A 36 9.338 -15.907 11.101 1.00 0.00 O ATOM 534 OE2 GLU A 36 9.661 -18.053 10.752 1.00 0.00 O ATOM 0 H GLU A 36 10.635 -17.967 6.745 1.00 0.00 H new ATOM 0 HA GLU A 36 8.147 -18.559 8.126 1.00 0.00 H new ATOM 0 HB2 GLU A 36 9.150 -15.866 7.163 1.00 0.00 H new ATOM 0 HB3 GLU A 36 8.045 -16.200 8.482 1.00 0.00 H new ATOM 0 HG2 GLU A 36 10.833 -17.310 8.632 1.00 0.00 H new ATOM 0 HG3 GLU A 36 10.596 -15.597 8.916 1.00 0.00 H new ATOM 541 N ARG A 37 8.072 -16.945 5.234 1.00 0.00 N ATOM 542 CA ARG A 37 7.261 -16.712 4.045 1.00 0.00 C ATOM 543 C ARG A 37 6.540 -17.989 3.620 1.00 0.00 C ATOM 544 O ARG A 37 5.417 -17.943 3.119 1.00 0.00 O ATOM 545 CB ARG A 37 8.134 -16.201 2.898 1.00 0.00 C ATOM 546 CG ARG A 37 7.392 -15.301 1.922 1.00 0.00 C ATOM 547 CD ARG A 37 8.262 -14.934 0.731 1.00 0.00 C ATOM 548 NE ARG A 37 9.078 -16.059 0.282 1.00 0.00 N ATOM 549 CZ ARG A 37 10.258 -16.368 0.808 1.00 0.00 C ATOM 550 NH1 ARG A 37 10.757 -15.640 1.798 1.00 0.00 N ATOM 551 NH2 ARG A 37 10.941 -17.407 0.345 1.00 0.00 N ATOM 0 H ARG A 37 8.937 -16.406 5.267 1.00 0.00 H new ATOM 0 HA ARG A 37 6.514 -15.957 4.288 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.980 -15.653 3.313 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.542 -17.054 2.355 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.491 -15.805 1.574 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.072 -14.393 2.434 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.629 -14.595 -0.089 1.00 0.00 H new ATOM 0 HD3 ARG A 37 8.911 -14.100 0.999 1.00 0.00 H new ATOM 0 HE ARG A 37 8.722 -16.640 -0.477 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.234 -14.841 2.157 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.663 -15.879 2.200 1.00 0.00 H new ATOM 0 HH21 ARG A 37 10.560 -17.970 -0.416 1.00 0.00 H new ATOM 0 HH22 ARG A 37 11.847 -17.643 0.750 1.00 0.00 H new ATOM 565 N LYS A 38 7.195 -19.127 3.824 1.00 0.00 N ATOM 566 CA LYS A 38 6.618 -20.417 3.464 1.00 0.00 C ATOM 567 C LYS A 38 5.367 -20.703 4.288 1.00 0.00 C ATOM 568 O LYS A 38 4.308 -21.008 3.740 1.00 0.00 O ATOM 569 CB LYS A 38 7.644 -21.533 3.671 1.00 0.00 C ATOM 570 CG LYS A 38 8.662 -21.640 2.549 1.00 0.00 C ATOM 571 CD LYS A 38 9.866 -22.468 2.965 1.00 0.00 C ATOM 572 CE LYS A 38 10.608 -23.019 1.757 1.00 0.00 C ATOM 573 NZ LYS A 38 12.063 -23.183 2.027 1.00 0.00 N ATOM 0 H LYS A 38 8.126 -19.182 4.237 1.00 0.00 H new ATOM 0 HA LYS A 38 6.337 -20.380 2.411 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.169 -21.363 4.611 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.120 -22.484 3.766 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.194 -22.091 1.674 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.989 -20.642 2.257 1.00 0.00 H new ATOM 0 HD2 LYS A 38 10.543 -21.855 3.560 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.540 -23.292 3.600 1.00 0.00 H new ATOM 0 HE2 LYS A 38 10.180 -23.981 1.476 1.00 0.00 H new ATOM 0 HE3 LYS A 38 10.469 -22.349 0.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 12.533 -23.561 1.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 12.477 -22.261 2.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 12.197 -23.843 2.820 1.00 0.00 H new ATOM 587 N ARG A 39 5.496 -20.600 5.607 1.00 0.00 N ATOM 588 CA ARG A 39 4.375 -20.848 6.506 1.00 0.00 C ATOM 589 C ARG A 39 3.321 -19.753 6.374 1.00 0.00 C ATOM 590 O ARG A 39 2.120 -20.026 6.398 1.00 0.00 O ATOM 591 CB ARG A 39 4.863 -20.929 7.953 1.00 0.00 C ATOM 592 CG ARG A 39 4.850 -19.592 8.677 1.00 0.00 C ATOM 593 CD ARG A 39 5.739 -19.617 9.910 1.00 0.00 C ATOM 594 NE ARG A 39 5.029 -20.113 11.086 1.00 0.00 N ATOM 595 CZ ARG A 39 5.532 -20.082 12.315 1.00 0.00 C ATOM 596 NH1 ARG A 39 6.741 -19.582 12.528 1.00 0.00 N ATOM 597 NH2 ARG A 39 4.825 -20.552 13.335 1.00 0.00 N ATOM 0 H ARG A 39 6.365 -20.347 6.077 1.00 0.00 H new ATOM 0 HA ARG A 39 3.922 -21.800 6.229 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.237 -21.634 8.499 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.877 -21.328 7.964 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.187 -18.807 8.000 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.829 -19.345 8.968 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.607 -20.247 9.718 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.112 -18.612 10.109 1.00 0.00 H new ATOM 0 HE ARG A 39 4.096 -20.505 10.957 1.00 0.00 H new ATOM 0 HH11 ARG A 39 7.288 -19.220 11.747 1.00 0.00 H new ATOM 0 HH12 ARG A 39 7.124 -19.560 13.473 1.00 0.00 H new ATOM 0 HH21 ARG A 39 3.894 -20.938 13.176 1.00 0.00 H new ATOM 0 HH22 ARG A 39 5.212 -20.528 14.278 1.00 0.00 H new ATOM 611 N LEU A 40 3.777 -18.513 6.236 1.00 0.00 N ATOM 612 CA LEU A 40 2.873 -17.376 6.101 1.00 0.00 C ATOM 613 C LEU A 40 1.889 -17.595 4.956 1.00 0.00 C ATOM 614 O LEU A 40 0.678 -17.465 5.132 1.00 0.00 O ATOM 615 CB LEU A 40 3.670 -16.091 5.864 1.00 0.00 C ATOM 616 CG LEU A 40 2.919 -14.781 6.104 1.00 0.00 C ATOM 617 CD1 LEU A 40 2.625 -14.599 7.585 1.00 0.00 C ATOM 618 CD2 LEU A 40 3.717 -13.602 5.568 1.00 0.00 C ATOM 0 H LEU A 40 4.767 -18.269 6.215 1.00 0.00 H new ATOM 0 HA LEU A 40 2.308 -17.281 7.028 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.547 -16.107 6.511 1.00 0.00 H new ATOM 0 HB3 LEU A 40 4.032 -16.096 4.836 1.00 0.00 H new ATOM 0 HG LEU A 40 1.971 -14.825 5.568 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.090 -13.662 7.737 1.00 0.00 H new ATOM 0 HD12 LEU A 40 2.012 -15.428 7.939 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.562 -14.577 8.142 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.167 -12.678 5.748 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.681 -13.555 6.075 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.876 -13.727 4.497 1.00 0.00 H new ATOM 630 N ALA A 41 2.418 -17.931 3.784 1.00 0.00 N ATOM 631 CA ALA A 41 1.586 -18.173 2.612 1.00 0.00 C ATOM 632 C ALA A 41 0.463 -19.156 2.929 1.00 0.00 C ATOM 633 O ALA A 41 -0.586 -19.144 2.286 1.00 0.00 O ATOM 634 CB ALA A 41 2.434 -18.692 1.461 1.00 0.00 C ATOM 0 H ALA A 41 3.419 -18.042 3.621 1.00 0.00 H new ATOM 0 HA ALA A 41 1.133 -17.226 2.317 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.800 -18.868 0.592 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.197 -17.955 1.210 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.914 -19.625 1.755 1.00 0.00 H new ATOM 640 N LYS A 42 0.691 -20.006 3.924 1.00 0.00 N ATOM 641 CA LYS A 42 -0.301 -20.996 4.328 1.00 0.00 C ATOM 642 C LYS A 42 -1.277 -20.406 5.342 1.00 0.00 C ATOM 643 O LYS A 42 -2.422 -20.844 5.441 1.00 0.00 O ATOM 644 CB LYS A 42 0.389 -22.225 4.924 1.00 0.00 C ATOM 645 CG LYS A 42 -0.571 -23.202 5.580 1.00 0.00 C ATOM 646 CD LYS A 42 -1.358 -23.991 4.546 1.00 0.00 C ATOM 647 CE LYS A 42 -2.566 -24.675 5.168 1.00 0.00 C ATOM 648 NZ LYS A 42 -3.263 -25.560 4.195 1.00 0.00 N ATOM 0 H LYS A 42 1.555 -20.029 4.466 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.861 -21.295 3.442 1.00 0.00 H new ATOM 0 HB2 LYS A 42 0.938 -22.741 4.136 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.122 -21.898 5.661 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -0.014 -23.889 6.216 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.260 -22.658 6.226 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -1.687 -23.323 3.750 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -0.711 -24.739 4.088 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -2.248 -25.262 6.030 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.261 -23.920 5.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -4.080 -26.008 4.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -3.589 -24.996 3.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -2.607 -26.296 3.863 1.00 0.00 H new ATOM 662 N MET A 43 -0.815 -19.409 6.090 1.00 0.00 N ATOM 663 CA MET A 43 -1.649 -18.758 7.093 1.00 0.00 C ATOM 664 C MET A 43 -2.634 -17.794 6.439 1.00 0.00 C ATOM 665 O MET A 43 -3.818 -17.775 6.779 1.00 0.00 O ATOM 666 CB MET A 43 -0.778 -18.008 8.103 1.00 0.00 C ATOM 667 CG MET A 43 -1.545 -16.987 8.928 1.00 0.00 C ATOM 668 SD MET A 43 -0.766 -16.653 10.519 1.00 0.00 S ATOM 669 CE MET A 43 0.319 -15.295 10.085 1.00 0.00 C ATOM 0 H MET A 43 0.131 -19.035 6.020 1.00 0.00 H new ATOM 0 HA MET A 43 -2.215 -19.530 7.615 1.00 0.00 H new ATOM 0 HB2 MET A 43 -0.312 -18.729 8.774 1.00 0.00 H new ATOM 0 HB3 MET A 43 0.027 -17.502 7.571 1.00 0.00 H new ATOM 0 HG2 MET A 43 -1.625 -16.057 8.365 1.00 0.00 H new ATOM 0 HG3 MET A 43 -2.560 -17.348 9.094 1.00 0.00 H new ATOM 0 HE1 MET A 43 1.355 -15.632 10.117 1.00 0.00 H new ATOM 0 HE2 MET A 43 0.082 -14.947 9.080 1.00 0.00 H new ATOM 0 HE3 MET A 43 0.181 -14.478 10.794 1.00 0.00 H new ATOM 679 N LEU A 44 -2.139 -16.996 5.500 1.00 0.00 N ATOM 680 CA LEU A 44 -2.976 -16.029 4.799 1.00 0.00 C ATOM 681 C LEU A 44 -3.557 -16.635 3.525 1.00 0.00 C ATOM 682 O LEU A 44 -4.200 -15.944 2.736 1.00 0.00 O ATOM 683 CB LEU A 44 -2.166 -14.777 4.458 1.00 0.00 C ATOM 684 CG LEU A 44 -1.348 -14.175 5.601 1.00 0.00 C ATOM 685 CD1 LEU A 44 -0.293 -13.223 5.058 1.00 0.00 C ATOM 686 CD2 LEU A 44 -2.258 -13.458 6.588 1.00 0.00 C ATOM 0 H LEU A 44 -1.162 -16.999 5.206 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.800 -15.753 5.457 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.487 -15.019 3.640 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.852 -14.015 4.088 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.842 -14.985 6.126 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.280 -12.804 5.886 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.377 -13.765 4.391 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.779 -12.417 4.508 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.659 -13.036 7.395 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.792 -12.658 6.075 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -2.976 -14.166 7.002 1.00 0.00 H new ATOM 698 N GLN A 45 -3.328 -17.930 3.334 1.00 0.00 N ATOM 699 CA GLN A 45 -3.830 -18.628 2.157 1.00 0.00 C ATOM 700 C GLN A 45 -3.266 -18.017 0.879 1.00 0.00 C ATOM 701 O GLN A 45 -3.895 -18.073 -0.179 1.00 0.00 O ATOM 702 CB GLN A 45 -5.359 -18.585 2.126 1.00 0.00 C ATOM 703 CG GLN A 45 -6.015 -19.546 3.104 1.00 0.00 C ATOM 704 CD GLN A 45 -7.492 -19.745 2.825 1.00 0.00 C ATOM 705 OE1 GLN A 45 -8.231 -18.782 2.613 1.00 0.00 O ATOM 706 NE2 GLN A 45 -7.931 -20.998 2.823 1.00 0.00 N ATOM 0 H GLN A 45 -2.798 -18.517 3.979 1.00 0.00 H new ATOM 0 HA GLN A 45 -3.504 -19.666 2.215 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -5.690 -17.571 2.349 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.700 -18.817 1.117 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -5.507 -20.509 3.057 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -5.888 -19.168 4.119 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -7.284 -21.765 3.003 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -8.915 -21.193 2.641 1.00 0.00 H new ATOM 715 N LEU A 46 -2.077 -17.433 0.983 1.00 0.00 N ATOM 716 CA LEU A 46 -1.428 -16.810 -0.165 1.00 0.00 C ATOM 717 C LEU A 46 -0.306 -17.694 -0.702 1.00 0.00 C ATOM 718 O LEU A 46 0.011 -18.732 -0.122 1.00 0.00 O ATOM 719 CB LEU A 46 -0.872 -15.438 0.221 1.00 0.00 C ATOM 720 CG LEU A 46 -1.820 -14.524 0.997 1.00 0.00 C ATOM 721 CD1 LEU A 46 -1.049 -13.390 1.654 1.00 0.00 C ATOM 722 CD2 LEU A 46 -2.901 -13.974 0.078 1.00 0.00 C ATOM 0 H LEU A 46 -1.543 -17.378 1.850 1.00 0.00 H new ATOM 0 HA LEU A 46 -2.174 -16.685 -0.950 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.027 -15.588 0.819 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -0.567 -14.923 -0.690 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.300 -15.111 1.780 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.740 -12.750 2.202 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.312 -13.802 2.343 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.541 -12.804 0.888 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -3.567 -13.325 0.647 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.438 -13.403 -0.727 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -3.473 -14.799 -0.346 1.00 0.00 H new ATOM 734 N SER A 47 0.292 -17.273 -1.812 1.00 0.00 N ATOM 735 CA SER A 47 1.378 -18.027 -2.428 1.00 0.00 C ATOM 736 C SER A 47 2.728 -17.392 -2.110 1.00 0.00 C ATOM 737 O SER A 47 2.837 -16.173 -1.978 1.00 0.00 O ATOM 738 CB SER A 47 1.180 -18.101 -3.943 1.00 0.00 C ATOM 739 OG SER A 47 2.001 -19.103 -4.516 1.00 0.00 O ATOM 0 H SER A 47 0.043 -16.414 -2.303 1.00 0.00 H new ATOM 0 HA SER A 47 1.365 -19.037 -2.018 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.134 -18.312 -4.166 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.413 -17.135 -4.391 1.00 0.00 H new ATOM 0 HG SER A 47 1.855 -19.131 -5.485 1.00 0.00 H new ATOM 745 N GLU A 48 3.755 -18.228 -1.989 1.00 0.00 N ATOM 746 CA GLU A 48 5.098 -17.749 -1.686 1.00 0.00 C ATOM 747 C GLU A 48 5.473 -16.575 -2.587 1.00 0.00 C ATOM 748 O GLU A 48 6.187 -15.663 -2.170 1.00 0.00 O ATOM 749 CB GLU A 48 6.116 -18.879 -1.852 1.00 0.00 C ATOM 750 CG GLU A 48 6.325 -19.701 -0.591 1.00 0.00 C ATOM 751 CD GLU A 48 7.367 -20.788 -0.769 1.00 0.00 C ATOM 752 OE1 GLU A 48 8.496 -20.463 -1.193 1.00 0.00 O ATOM 753 OE2 GLU A 48 7.054 -21.963 -0.484 1.00 0.00 O ATOM 0 H GLU A 48 3.682 -19.240 -2.096 1.00 0.00 H new ATOM 0 HA GLU A 48 5.110 -17.408 -0.651 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.786 -19.538 -2.655 1.00 0.00 H new ATOM 0 HB3 GLU A 48 7.071 -18.454 -2.161 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.629 -19.041 0.222 1.00 0.00 H new ATOM 0 HG3 GLU A 48 5.379 -20.155 -0.297 1.00 0.00 H new ATOM 760 N ARG A 49 4.987 -16.607 -3.823 1.00 0.00 N ATOM 761 CA ARG A 49 5.272 -15.548 -4.783 1.00 0.00 C ATOM 762 C ARG A 49 4.467 -14.291 -4.462 1.00 0.00 C ATOM 763 O ARG A 49 4.889 -13.177 -4.771 1.00 0.00 O ATOM 764 CB ARG A 49 4.955 -16.019 -6.204 1.00 0.00 C ATOM 765 CG ARG A 49 5.022 -14.911 -7.242 1.00 0.00 C ATOM 766 CD ARG A 49 4.746 -15.441 -8.641 1.00 0.00 C ATOM 767 NE ARG A 49 3.321 -15.656 -8.873 1.00 0.00 N ATOM 768 CZ ARG A 49 2.802 -15.919 -10.067 1.00 0.00 C ATOM 769 NH1 ARG A 49 3.588 -15.998 -11.132 1.00 0.00 N ATOM 770 NH2 ARG A 49 1.494 -16.103 -10.198 1.00 0.00 N ATOM 0 H ARG A 49 4.394 -17.355 -4.183 1.00 0.00 H new ATOM 0 HA ARG A 49 6.333 -15.307 -4.715 1.00 0.00 H new ATOM 0 HB2 ARG A 49 5.655 -16.807 -6.481 1.00 0.00 H new ATOM 0 HB3 ARG A 49 3.958 -16.459 -6.218 1.00 0.00 H new ATOM 0 HG2 ARG A 49 4.296 -14.136 -6.996 1.00 0.00 H new ATOM 0 HG3 ARG A 49 6.007 -14.445 -7.216 1.00 0.00 H new ATOM 0 HD2 ARG A 49 5.131 -14.736 -9.378 1.00 0.00 H new ATOM 0 HD3 ARG A 49 5.282 -16.379 -8.786 1.00 0.00 H new ATOM 0 HE ARG A 49 2.689 -15.601 -8.074 1.00 0.00 H new ATOM 0 HH11 ARG A 49 4.594 -15.857 -11.035 1.00 0.00 H new ATOM 0 HH12 ARG A 49 3.187 -16.200 -12.048 1.00 0.00 H new ATOM 0 HH21 ARG A 49 0.886 -16.042 -9.381 1.00 0.00 H new ATOM 0 HH22 ARG A 49 1.097 -16.305 -11.116 1.00 0.00 H new ATOM 784 N GLN A 50 3.308 -14.480 -3.839 1.00 0.00 N ATOM 785 CA GLN A 50 2.445 -13.362 -3.477 1.00 0.00 C ATOM 786 C GLN A 50 2.992 -12.624 -2.260 1.00 0.00 C ATOM 787 O GLN A 50 2.812 -11.414 -2.122 1.00 0.00 O ATOM 788 CB GLN A 50 1.026 -13.857 -3.193 1.00 0.00 C ATOM 789 CG GLN A 50 0.167 -13.993 -4.440 1.00 0.00 C ATOM 790 CD GLN A 50 -1.299 -14.204 -4.119 1.00 0.00 C ATOM 791 OE1 GLN A 50 -2.073 -13.249 -4.042 1.00 0.00 O ATOM 792 NE2 GLN A 50 -1.689 -15.459 -3.928 1.00 0.00 N ATOM 0 H GLN A 50 2.945 -15.396 -3.575 1.00 0.00 H new ATOM 0 HA GLN A 50 2.419 -12.669 -4.318 1.00 0.00 H new ATOM 0 HB2 GLN A 50 1.081 -14.824 -2.693 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.541 -13.168 -2.502 1.00 0.00 H new ATOM 0 HG2 GLN A 50 0.276 -13.097 -5.051 1.00 0.00 H new ATOM 0 HG3 GLN A 50 0.529 -14.831 -5.036 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -1.014 -16.220 -4.002 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.664 -15.662 -3.708 1.00 0.00 H new ATOM 801 N VAL A 51 3.661 -13.360 -1.379 1.00 0.00 N ATOM 802 CA VAL A 51 4.236 -12.775 -0.173 1.00 0.00 C ATOM 803 C VAL A 51 5.636 -12.234 -0.438 1.00 0.00 C ATOM 804 O VAL A 51 6.121 -11.358 0.278 1.00 0.00 O ATOM 805 CB VAL A 51 4.303 -13.803 0.972 1.00 0.00 C ATOM 806 CG1 VAL A 51 4.828 -13.153 2.243 1.00 0.00 C ATOM 807 CG2 VAL A 51 2.936 -14.428 1.208 1.00 0.00 C ATOM 0 H VAL A 51 3.819 -14.363 -1.477 1.00 0.00 H new ATOM 0 HA VAL A 51 3.583 -11.954 0.123 1.00 0.00 H new ATOM 0 HB VAL A 51 4.994 -14.595 0.685 1.00 0.00 H new ATOM 0 HG11 VAL A 51 4.868 -13.894 3.041 1.00 0.00 H new ATOM 0 HG12 VAL A 51 5.828 -12.758 2.063 1.00 0.00 H new ATOM 0 HG13 VAL A 51 4.164 -12.340 2.537 1.00 0.00 H new ATOM 0 HG21 VAL A 51 3.002 -15.152 2.020 1.00 0.00 H new ATOM 0 HG22 VAL A 51 2.221 -13.649 1.473 1.00 0.00 H new ATOM 0 HG23 VAL A 51 2.604 -14.931 0.300 1.00 0.00 H new ATOM 817 N LYS A 52 6.281 -12.760 -1.474 1.00 0.00 N ATOM 818 CA LYS A 52 7.626 -12.329 -1.837 1.00 0.00 C ATOM 819 C LYS A 52 7.578 -11.128 -2.777 1.00 0.00 C ATOM 820 O LYS A 52 8.535 -10.360 -2.870 1.00 0.00 O ATOM 821 CB LYS A 52 8.391 -13.477 -2.498 1.00 0.00 C ATOM 822 CG LYS A 52 8.227 -13.528 -4.007 1.00 0.00 C ATOM 823 CD LYS A 52 9.256 -12.658 -4.710 1.00 0.00 C ATOM 824 CE LYS A 52 9.561 -13.174 -6.108 1.00 0.00 C ATOM 825 NZ LYS A 52 8.386 -13.050 -7.014 1.00 0.00 N ATOM 0 H LYS A 52 5.894 -13.486 -2.077 1.00 0.00 H new ATOM 0 HA LYS A 52 8.144 -12.033 -0.925 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.450 -13.382 -2.259 1.00 0.00 H new ATOM 0 HB3 LYS A 52 8.052 -14.421 -2.072 1.00 0.00 H new ATOM 0 HG2 LYS A 52 8.325 -14.558 -4.350 1.00 0.00 H new ATOM 0 HG3 LYS A 52 7.224 -13.197 -4.276 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.887 -11.634 -4.771 1.00 0.00 H new ATOM 0 HD3 LYS A 52 10.174 -12.632 -4.123 1.00 0.00 H new ATOM 0 HE2 LYS A 52 10.401 -12.618 -6.525 1.00 0.00 H new ATOM 0 HE3 LYS A 52 9.867 -14.219 -6.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 8.031 -13.998 -7.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 7.636 -12.509 -6.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 8.669 -12.557 -7.885 1.00 0.00 H new ATOM 839 N THR A 53 6.455 -10.972 -3.472 1.00 0.00 N ATOM 840 CA THR A 53 6.282 -9.865 -4.405 1.00 0.00 C ATOM 841 C THR A 53 5.731 -8.632 -3.698 1.00 0.00 C ATOM 842 O THR A 53 6.287 -7.540 -3.811 1.00 0.00 O ATOM 843 CB THR A 53 5.337 -10.247 -5.560 1.00 0.00 C ATOM 844 OG1 THR A 53 6.015 -11.102 -6.486 1.00 0.00 O ATOM 845 CG2 THR A 53 4.836 -9.005 -6.282 1.00 0.00 C ATOM 0 H THR A 53 5.652 -11.598 -3.406 1.00 0.00 H new ATOM 0 HA THR A 53 7.267 -9.637 -4.812 1.00 0.00 H new ATOM 0 HB THR A 53 4.481 -10.775 -5.140 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.407 -11.341 -7.216 1.00 0.00 H new ATOM 0 HG21 THR A 53 4.171 -9.299 -7.093 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.294 -8.370 -5.581 1.00 0.00 H new ATOM 0 HG23 THR A 53 5.684 -8.454 -6.690 1.00 0.00 H new ATOM 853 N TRP A 54 4.636 -8.814 -2.969 1.00 0.00 N ATOM 854 CA TRP A 54 4.009 -7.715 -2.243 1.00 0.00 C ATOM 855 C TRP A 54 5.042 -6.942 -1.430 1.00 0.00 C ATOM 856 O TRP A 54 5.226 -5.741 -1.624 1.00 0.00 O ATOM 857 CB TRP A 54 2.910 -8.246 -1.322 1.00 0.00 C ATOM 858 CG TRP A 54 2.078 -7.163 -0.705 1.00 0.00 C ATOM 859 CD1 TRP A 54 0.908 -6.651 -1.189 1.00 0.00 C ATOM 860 CD2 TRP A 54 2.354 -6.458 0.510 1.00 0.00 C ATOM 861 NE1 TRP A 54 0.440 -5.670 -0.349 1.00 0.00 N ATOM 862 CE2 TRP A 54 1.308 -5.533 0.702 1.00 0.00 C ATOM 863 CE3 TRP A 54 3.381 -6.519 1.456 1.00 0.00 C ATOM 864 CZ2 TRP A 54 1.264 -4.678 1.799 1.00 0.00 C ATOM 865 CZ3 TRP A 54 3.335 -5.669 2.544 1.00 0.00 C ATOM 866 CH2 TRP A 54 2.282 -4.759 2.710 1.00 0.00 C ATOM 0 H TRP A 54 4.164 -9.712 -2.865 1.00 0.00 H new ATOM 0 HA TRP A 54 3.565 -7.037 -2.972 1.00 0.00 H new ATOM 0 HB2 TRP A 54 2.262 -8.914 -1.889 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.365 -8.840 -0.530 1.00 0.00 H new ATOM 0 HD1 TRP A 54 0.422 -6.971 -2.099 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -0.415 -5.131 -0.486 1.00 0.00 H new ATOM 0 HE3 TRP A 54 4.196 -7.218 1.339 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.454 -3.975 1.927 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.125 -5.706 3.280 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.274 -4.110 3.573 1.00 0.00 H new ATOM 877 N PHE A 55 5.713 -7.639 -0.518 1.00 0.00 N ATOM 878 CA PHE A 55 6.726 -7.017 0.326 1.00 0.00 C ATOM 879 C PHE A 55 7.708 -6.203 -0.513 1.00 0.00 C ATOM 880 O PHE A 55 8.002 -5.051 -0.197 1.00 0.00 O ATOM 881 CB PHE A 55 7.481 -8.083 1.123 1.00 0.00 C ATOM 882 CG PHE A 55 6.749 -8.542 2.351 1.00 0.00 C ATOM 883 CD1 PHE A 55 5.551 -9.230 2.244 1.00 0.00 C ATOM 884 CD2 PHE A 55 7.259 -8.286 3.614 1.00 0.00 C ATOM 885 CE1 PHE A 55 4.876 -9.655 3.372 1.00 0.00 C ATOM 886 CE2 PHE A 55 6.588 -8.708 4.746 1.00 0.00 C ATOM 887 CZ PHE A 55 5.395 -9.393 4.625 1.00 0.00 C ATOM 0 H PHE A 55 5.573 -8.634 -0.345 1.00 0.00 H new ATOM 0 HA PHE A 55 6.222 -6.344 1.019 1.00 0.00 H new ATOM 0 HB2 PHE A 55 7.669 -8.942 0.479 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.453 -7.686 1.416 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.140 -9.437 1.267 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.192 -7.751 3.715 1.00 0.00 H new ATOM 0 HE1 PHE A 55 3.944 -10.191 3.274 1.00 0.00 H new ATOM 0 HE2 PHE A 55 6.996 -8.502 5.724 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.869 -9.723 5.508 1.00 0.00 H new