USER MOD reduce.3.24.130724 H: found=0, std=0, add=497, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 500 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 18 LYS NZ :NH3+ -116:sc= -4.93! (180deg=-6.65!) USER MOD Set 1.2: A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 42:sc= -1.69! USER MOD Single : A 15 ASN : amide:sc= -0.577 K(o=-0.58,f=-3.1!) USER MOD Single : A 16 LYS NZ :NH3+ 178:sc= 0.608 (180deg=0.605) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot 78:sc= 0.906 USER MOD Single : A 36 HIS : no HD1:sc= -1.14 X(o=-1.1,f=-0.91) USER MOD Single : A 37 THR OG1 : rot 60:sc= 1.28 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= -6.02! C(o=-6!,f=-8!) USER MOD Single : A 69 GLN :FLIP amide:sc= -0.741 F(o=-5.4!,f=-0.74) USER MOD Single : A 74 SER OG : rot 68:sc= 0.37 USER MOD Single : B 3 GLN :FLIP amide:sc= -2.18 F(o=-6!,f=-2.2) USER MOD Single : B 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 131 N ALA A 10 -6.366 7.399 -4.155 1.00 0.00 N ATOM 132 CA ALA A 10 -5.611 6.667 -3.150 1.00 0.00 C ATOM 133 C ALA A 10 -6.391 6.626 -1.842 1.00 0.00 C ATOM 134 O ALA A 10 -6.420 5.605 -1.156 1.00 0.00 O ATOM 135 CB ALA A 10 -4.246 7.303 -2.934 1.00 0.00 C ATOM 0 HA ALA A 10 -5.458 5.647 -3.503 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.698 6.740 -2.179 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.688 7.293 -3.870 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.373 8.332 -2.598 1.00 0.00 H new ATOM 141 N ILE A 11 -7.032 7.746 -1.510 1.00 0.00 N ATOM 142 CA ILE A 11 -7.824 7.839 -0.291 1.00 0.00 C ATOM 143 C ILE A 11 -8.958 6.823 -0.313 1.00 0.00 C ATOM 144 O ILE A 11 -9.219 6.142 0.679 1.00 0.00 O ATOM 145 CB ILE A 11 -8.436 9.243 -0.117 1.00 0.00 C ATOM 146 CG1 ILE A 11 -7.363 10.331 -0.202 1.00 0.00 C ATOM 147 CG2 ILE A 11 -9.171 9.327 1.207 1.00 0.00 C ATOM 148 CD1 ILE A 11 -6.318 10.258 0.892 1.00 0.00 C ATOM 0 H ILE A 11 -7.017 8.599 -2.069 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.150 7.636 0.541 1.00 0.00 H new ATOM 0 HB ILE A 11 -9.143 9.410 -0.929 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.866 10.261 -1.169 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.847 11.307 -0.163 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -9.600 10.322 1.322 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -9.968 8.583 1.229 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.474 9.136 2.023 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -5.595 11.063 0.759 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -6.801 10.360 1.864 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.805 9.298 0.841 1.00 0.00 H new ATOM 160 N SER A 12 -9.632 6.735 -1.455 1.00 0.00 N ATOM 161 CA SER A 12 -10.748 5.814 -1.627 1.00 0.00 C ATOM 162 C SER A 12 -10.311 4.372 -1.402 1.00 0.00 C ATOM 163 O SER A 12 -11.018 3.595 -0.763 1.00 0.00 O ATOM 164 CB SER A 12 -11.349 5.965 -3.025 1.00 0.00 C ATOM 165 OG SER A 12 -12.448 5.090 -3.207 1.00 0.00 O ATOM 0 H SER A 12 -9.422 7.296 -2.281 1.00 0.00 H new ATOM 0 HA SER A 12 -11.505 6.062 -0.883 1.00 0.00 H new ATOM 0 HB2 SER A 12 -11.672 6.995 -3.176 1.00 0.00 H new ATOM 0 HB3 SER A 12 -10.587 5.757 -3.776 1.00 0.00 H new ATOM 0 HG SER A 12 -12.814 5.208 -4.108 1.00 0.00 H new ATOM 171 N TYR A 13 -9.142 4.017 -1.932 1.00 0.00 N ATOM 172 CA TYR A 13 -8.623 2.664 -1.782 1.00 0.00 C ATOM 173 C TYR A 13 -8.452 2.319 -0.310 1.00 0.00 C ATOM 174 O TYR A 13 -8.936 1.290 0.158 1.00 0.00 O ATOM 175 CB TYR A 13 -7.282 2.523 -2.503 1.00 0.00 C ATOM 176 CG TYR A 13 -6.764 1.101 -2.549 1.00 0.00 C ATOM 177 CD1 TYR A 13 -7.616 0.041 -2.837 1.00 0.00 C ATOM 178 CD2 TYR A 13 -5.427 0.819 -2.303 1.00 0.00 C ATOM 179 CE1 TYR A 13 -7.150 -1.259 -2.877 1.00 0.00 C ATOM 180 CE2 TYR A 13 -4.952 -0.479 -2.341 1.00 0.00 C ATOM 181 CZ TYR A 13 -5.819 -1.513 -2.628 1.00 0.00 C ATOM 182 OH TYR A 13 -5.354 -2.807 -2.663 1.00 0.00 O ATOM 0 H TYR A 13 -8.541 4.645 -2.466 1.00 0.00 H new ATOM 0 HA TYR A 13 -9.340 1.974 -2.227 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.386 2.896 -3.522 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.544 3.153 -2.007 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.660 0.237 -3.033 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.747 1.627 -2.078 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.825 -2.071 -3.102 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.909 -0.682 -2.147 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.753 -3.278 -3.424 1.00 0.00 H new ATOM 192 N VAL A 14 -7.760 3.192 0.412 1.00 0.00 N ATOM 193 CA VAL A 14 -7.516 2.993 1.836 1.00 0.00 C ATOM 194 C VAL A 14 -8.826 2.847 2.606 1.00 0.00 C ATOM 195 O VAL A 14 -8.958 1.977 3.468 1.00 0.00 O ATOM 196 CB VAL A 14 -6.713 4.163 2.433 1.00 0.00 C ATOM 197 CG1 VAL A 14 -6.403 3.908 3.901 1.00 0.00 C ATOM 198 CG2 VAL A 14 -5.432 4.392 1.644 1.00 0.00 C ATOM 0 H VAL A 14 -7.356 4.048 0.033 1.00 0.00 H new ATOM 0 HA VAL A 14 -6.938 2.074 1.933 1.00 0.00 H new ATOM 0 HB VAL A 14 -7.321 5.065 2.365 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -5.835 4.747 4.304 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -7.335 3.801 4.456 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -5.817 2.994 3.996 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -4.879 5.223 2.082 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -4.819 3.491 1.676 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -5.679 4.626 0.609 1.00 0.00 H new ATOM 208 N ASN A 15 -9.788 3.706 2.290 1.00 0.00 N ATOM 209 CA ASN A 15 -11.090 3.681 2.949 1.00 0.00 C ATOM 210 C ASN A 15 -11.769 2.337 2.755 1.00 0.00 C ATOM 211 O ASN A 15 -12.109 1.651 3.717 1.00 0.00 O ATOM 212 CB ASN A 15 -11.979 4.773 2.373 1.00 0.00 C ATOM 213 CG ASN A 15 -13.256 4.959 3.151 1.00 0.00 C ATOM 214 OD1 ASN A 15 -13.978 4.001 3.430 1.00 0.00 O ATOM 215 ND2 ASN A 15 -13.557 6.199 3.485 1.00 0.00 N ATOM 0 H ASN A 15 -9.691 4.431 1.579 1.00 0.00 H new ATOM 0 HA ASN A 15 -10.935 3.848 4.015 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -11.428 5.713 2.358 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -12.222 4.529 1.339 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -14.418 6.395 3.995 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -12.929 6.962 3.233 1.00 0.00 H new ATOM 222 N LYS A 16 -11.965 1.982 1.494 1.00 0.00 N ATOM 223 CA LYS A 16 -12.612 0.721 1.140 1.00 0.00 C ATOM 224 C LYS A 16 -11.916 -0.452 1.821 1.00 0.00 C ATOM 225 O LYS A 16 -12.569 -1.386 2.284 1.00 0.00 O ATOM 226 CB LYS A 16 -12.610 0.526 -0.379 1.00 0.00 C ATOM 227 CG LYS A 16 -13.308 -0.748 -0.833 1.00 0.00 C ATOM 228 CD LYS A 16 -13.226 -0.930 -2.343 1.00 0.00 C ATOM 229 CE LYS A 16 -13.928 0.196 -3.087 1.00 0.00 C ATOM 230 NZ LYS A 16 -13.849 0.018 -4.565 1.00 0.00 N ATOM 0 H LYS A 16 -11.685 2.550 0.694 1.00 0.00 H new ATOM 0 HA LYS A 16 -13.645 0.759 1.487 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -13.096 1.382 -0.847 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -11.579 0.511 -0.733 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -12.855 -1.607 -0.338 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -14.354 -0.719 -0.527 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -12.180 -0.970 -2.648 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -13.676 -1.884 -2.619 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -14.973 0.237 -2.781 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -13.478 1.150 -2.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -14.368 0.787 -5.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -12.853 0.038 -4.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -14.271 -0.896 -4.828 1.00 0.00 H new ATOM 244 N ILE A 17 -10.591 -0.393 1.894 1.00 0.00 N ATOM 245 CA ILE A 17 -9.819 -1.446 2.541 1.00 0.00 C ATOM 246 C ILE A 17 -10.201 -1.548 4.014 1.00 0.00 C ATOM 247 O ILE A 17 -10.333 -2.643 4.562 1.00 0.00 O ATOM 248 CB ILE A 17 -8.301 -1.189 2.419 1.00 0.00 C ATOM 249 CG1 ILE A 17 -7.852 -1.347 0.964 1.00 0.00 C ATOM 250 CG2 ILE A 17 -7.520 -2.128 3.327 1.00 0.00 C ATOM 251 CD1 ILE A 17 -6.388 -1.034 0.741 1.00 0.00 C ATOM 0 H ILE A 17 -10.031 0.370 1.514 1.00 0.00 H new ATOM 0 HA ILE A 17 -10.050 -2.384 2.036 1.00 0.00 H new ATOM 0 HB ILE A 17 -8.097 -0.166 2.736 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -8.049 -2.369 0.641 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -8.454 -0.692 0.334 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -6.453 -1.929 3.225 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -7.821 -1.968 4.362 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.725 -3.161 3.045 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.144 -1.168 -0.313 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.188 -0.003 1.032 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.776 -1.706 1.343 1.00 0.00 H new ATOM 263 N LYS A 18 -10.382 -0.392 4.642 1.00 0.00 N ATOM 264 CA LYS A 18 -10.756 -0.327 6.050 1.00 0.00 C ATOM 265 C LYS A 18 -12.144 -0.916 6.269 1.00 0.00 C ATOM 266 O LYS A 18 -12.331 -1.819 7.084 1.00 0.00 O ATOM 267 CB LYS A 18 -10.747 1.128 6.519 1.00 0.00 C ATOM 268 CG LYS A 18 -10.974 1.293 8.012 1.00 0.00 C ATOM 269 CD LYS A 18 -11.252 2.743 8.393 1.00 0.00 C ATOM 270 CE LYS A 18 -10.131 3.681 7.961 1.00 0.00 C ATOM 271 NZ LYS A 18 -10.159 3.955 6.497 1.00 0.00 N ATOM 0 H LYS A 18 -10.275 0.519 4.195 1.00 0.00 H new ATOM 0 HA LYS A 18 -10.033 -0.907 6.624 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -9.791 1.579 6.254 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.519 1.678 5.981 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.813 0.670 8.322 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.097 0.938 8.553 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.188 3.064 7.935 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.385 2.813 9.473 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.216 4.621 8.506 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.170 3.243 8.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.295 3.579 6.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.991 3.496 6.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.211 4.981 6.337 1.00 0.00 H new ATOM 285 N THR A 19 -13.111 -0.378 5.537 1.00 0.00 N ATOM 286 CA THR A 19 -14.498 -0.817 5.637 1.00 0.00 C ATOM 287 C THR A 19 -14.655 -2.287 5.262 1.00 0.00 C ATOM 288 O THR A 19 -15.542 -2.974 5.767 1.00 0.00 O ATOM 289 CB THR A 19 -15.422 0.036 4.743 1.00 0.00 C ATOM 290 OG1 THR A 19 -16.792 -0.308 4.981 1.00 0.00 O ATOM 291 CG2 THR A 19 -15.098 -0.167 3.272 1.00 0.00 C ATOM 0 H THR A 19 -12.958 0.370 4.861 1.00 0.00 H new ATOM 0 HA THR A 19 -14.789 -0.689 6.680 1.00 0.00 H new ATOM 0 HB THR A 19 -15.259 1.084 4.994 1.00 0.00 H new ATOM 0 HG1 THR A 19 -17.371 0.240 4.410 1.00 0.00 H new ATOM 0 HG21 THR A 19 -15.764 0.446 2.665 1.00 0.00 H new ATOM 0 HG22 THR A 19 -14.065 0.124 3.084 1.00 0.00 H new ATOM 0 HG23 THR A 19 -15.233 -1.217 3.011 1.00 0.00 H new ATOM 299 N ARG A 20 -13.798 -2.763 4.369 1.00 0.00 N ATOM 300 CA ARG A 20 -13.858 -4.151 3.931 1.00 0.00 C ATOM 301 C ARG A 20 -13.576 -5.107 5.085 1.00 0.00 C ATOM 302 O ARG A 20 -14.392 -5.973 5.400 1.00 0.00 O ATOM 303 CB ARG A 20 -12.859 -4.396 2.794 1.00 0.00 C ATOM 304 CG ARG A 20 -12.800 -5.846 2.335 1.00 0.00 C ATOM 305 CD ARG A 20 -14.183 -6.380 2.011 1.00 0.00 C ATOM 306 NE ARG A 20 -14.147 -7.772 1.567 1.00 0.00 N ATOM 307 CZ ARG A 20 -15.229 -8.464 1.220 1.00 0.00 C ATOM 308 NH1 ARG A 20 -16.427 -7.896 1.265 1.00 0.00 N ATOM 309 NH2 ARG A 20 -15.113 -9.725 0.830 1.00 0.00 N ATOM 0 H ARG A 20 -13.057 -2.212 3.936 1.00 0.00 H new ATOM 0 HA ARG A 20 -14.868 -4.342 3.568 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -13.126 -3.766 1.946 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.866 -4.087 3.121 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -12.162 -5.925 1.455 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -12.345 -6.458 3.114 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -14.818 -6.298 2.893 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -14.636 -5.764 1.234 1.00 0.00 H new ATOM 0 HE ARG A 20 -13.241 -8.239 1.521 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -16.521 -6.926 1.566 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -17.255 -8.429 0.998 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -14.194 -10.166 0.796 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -15.943 -10.255 0.564 1.00 0.00 H new ATOM 323 N PHE A 21 -12.413 -4.950 5.702 1.00 0.00 N ATOM 324 CA PHE A 21 -12.015 -5.804 6.812 1.00 0.00 C ATOM 325 C PHE A 21 -12.343 -5.174 8.168 1.00 0.00 C ATOM 326 O PHE A 21 -11.528 -5.223 9.090 1.00 0.00 O ATOM 327 CB PHE A 21 -10.519 -6.108 6.737 1.00 0.00 C ATOM 328 CG PHE A 21 -10.096 -6.803 5.473 1.00 0.00 C ATOM 329 CD1 PHE A 21 -9.946 -6.095 4.291 1.00 0.00 C ATOM 330 CD2 PHE A 21 -9.842 -8.164 5.471 1.00 0.00 C ATOM 331 CE1 PHE A 21 -9.547 -6.735 3.131 1.00 0.00 C ATOM 332 CE2 PHE A 21 -9.444 -8.810 4.317 1.00 0.00 C ATOM 333 CZ PHE A 21 -9.296 -8.094 3.144 1.00 0.00 C ATOM 0 H PHE A 21 -11.727 -4.237 5.452 1.00 0.00 H new ATOM 0 HA PHE A 21 -12.584 -6.730 6.726 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -9.964 -5.174 6.828 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -10.242 -6.728 7.590 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -10.143 -5.033 4.275 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -9.957 -8.728 6.385 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -9.432 -6.173 2.216 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -9.249 -9.872 4.331 1.00 0.00 H new ATOM 0 HZ PHE A 21 -8.985 -8.595 2.240 1.00 0.00 H new ATOM 343 N LEU A 22 -13.535 -4.593 8.293 1.00 0.00 N ATOM 344 CA LEU A 22 -13.947 -3.973 9.551 1.00 0.00 C ATOM 345 C LEU A 22 -13.855 -4.971 10.701 1.00 0.00 C ATOM 346 O LEU A 22 -13.515 -4.607 11.827 1.00 0.00 O ATOM 347 CB LEU A 22 -15.374 -3.432 9.451 1.00 0.00 C ATOM 348 CG LEU A 22 -15.537 -2.168 8.605 1.00 0.00 C ATOM 349 CD1 LEU A 22 -17.004 -1.779 8.503 1.00 0.00 C ATOM 350 CD2 LEU A 22 -14.719 -1.024 9.189 1.00 0.00 C ATOM 0 H LEU A 22 -14.227 -4.539 7.546 1.00 0.00 H new ATOM 0 HA LEU A 22 -13.270 -3.142 9.748 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -16.012 -4.212 9.036 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -15.738 -3.225 10.457 1.00 0.00 H new ATOM 0 HG LEU A 22 -15.167 -2.377 7.601 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -17.100 -0.878 7.898 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -17.564 -2.590 8.038 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -17.400 -1.590 9.501 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -14.848 -0.134 8.574 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -15.058 -0.816 10.204 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -13.665 -1.303 9.208 1.00 0.00 H new ATOM 362 N ASP A 23 -14.159 -6.230 10.406 1.00 0.00 N ATOM 363 CA ASP A 23 -14.111 -7.286 11.410 1.00 0.00 C ATOM 364 C ASP A 23 -12.670 -7.670 11.720 1.00 0.00 C ATOM 365 O ASP A 23 -12.333 -7.968 12.866 1.00 0.00 O ATOM 366 CB ASP A 23 -14.885 -8.513 10.930 1.00 0.00 C ATOM 367 CG ASP A 23 -14.852 -9.647 11.938 1.00 0.00 C ATOM 368 OD1 ASP A 23 -15.313 -9.440 13.079 1.00 0.00 O ATOM 369 OD2 ASP A 23 -14.364 -10.741 11.583 1.00 0.00 O ATOM 0 H ASP A 23 -14.442 -6.544 9.478 1.00 0.00 H new ATOM 0 HA ASP A 23 -14.575 -6.909 12.321 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -15.920 -8.233 10.735 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -14.465 -8.858 9.985 1.00 0.00 H new ATOM 374 N HIS A 24 -11.830 -7.669 10.688 1.00 0.00 N ATOM 375 CA HIS A 24 -10.431 -8.018 10.828 1.00 0.00 C ATOM 376 C HIS A 24 -9.539 -6.776 10.715 1.00 0.00 C ATOM 377 O HIS A 24 -8.923 -6.542 9.678 1.00 0.00 O ATOM 378 CB HIS A 24 -10.062 -9.028 9.748 1.00 0.00 C ATOM 379 CG HIS A 24 -10.845 -10.302 9.822 1.00 0.00 C ATOM 380 ND1 HIS A 24 -10.830 -11.134 10.923 1.00 0.00 N ATOM 381 CD2 HIS A 24 -11.670 -10.887 8.922 1.00 0.00 C ATOM 382 CE1 HIS A 24 -11.610 -12.175 10.695 1.00 0.00 C ATOM 383 NE2 HIS A 24 -12.132 -12.049 9.488 1.00 0.00 N ATOM 0 H HIS A 24 -12.105 -7.426 9.736 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.272 -8.454 11.814 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.217 -8.573 8.770 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -9.000 -9.260 9.827 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.918 -10.510 7.941 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.791 -12.991 11.379 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -12.774 -12.708 9.048 1.00 0.00 H new ATOM 392 N PRO A 25 -9.456 -5.959 11.784 1.00 0.00 N ATOM 393 CA PRO A 25 -8.630 -4.743 11.789 1.00 0.00 C ATOM 394 C PRO A 25 -7.158 -5.042 11.533 1.00 0.00 C ATOM 395 O PRO A 25 -6.452 -4.246 10.913 1.00 0.00 O ATOM 396 CB PRO A 25 -8.824 -4.175 13.196 1.00 0.00 C ATOM 397 CG PRO A 25 -9.315 -5.323 14.009 1.00 0.00 C ATOM 398 CD PRO A 25 -10.144 -6.148 13.070 1.00 0.00 C ATOM 0 HA PRO A 25 -8.923 -4.053 10.998 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -7.890 -3.780 13.595 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -9.543 -3.355 13.195 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -8.485 -5.902 14.413 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -9.907 -4.979 14.858 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -10.169 -7.197 13.366 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -11.177 -5.803 13.032 1.00 0.00 H new ATOM 406 N GLU A 26 -6.704 -6.196 12.015 1.00 0.00 N ATOM 407 CA GLU A 26 -5.316 -6.614 11.843 1.00 0.00 C ATOM 408 C GLU A 26 -4.890 -6.511 10.382 1.00 0.00 C ATOM 409 O GLU A 26 -3.729 -6.234 10.082 1.00 0.00 O ATOM 410 CB GLU A 26 -5.131 -8.049 12.341 1.00 0.00 C ATOM 411 CG GLU A 26 -6.024 -9.057 11.635 1.00 0.00 C ATOM 412 CD GLU A 26 -5.832 -10.471 12.150 1.00 0.00 C ATOM 413 OE1 GLU A 26 -5.000 -10.664 13.061 1.00 0.00 O ATOM 414 OE2 GLU A 26 -6.515 -11.385 11.642 1.00 0.00 O ATOM 0 H GLU A 26 -7.281 -6.861 12.530 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.686 -5.946 12.431 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.090 -8.341 12.205 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -5.334 -8.083 13.411 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -7.066 -8.766 11.764 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.817 -9.033 10.565 1.00 0.00 H new ATOM 421 N ILE A 27 -5.838 -6.735 9.479 1.00 0.00 N ATOM 422 CA ILE A 27 -5.565 -6.668 8.049 1.00 0.00 C ATOM 423 C ILE A 27 -5.173 -5.253 7.641 1.00 0.00 C ATOM 424 O ILE A 27 -4.189 -5.047 6.928 1.00 0.00 O ATOM 425 CB ILE A 27 -6.798 -7.080 7.226 1.00 0.00 C ATOM 426 CG1 ILE A 27 -7.457 -8.325 7.827 1.00 0.00 C ATOM 427 CG2 ILE A 27 -6.407 -7.321 5.774 1.00 0.00 C ATOM 428 CD1 ILE A 27 -6.678 -9.605 7.631 1.00 0.00 C ATOM 0 H ILE A 27 -6.804 -6.965 9.713 1.00 0.00 H new ATOM 0 HA ILE A 27 -4.745 -7.357 7.849 1.00 0.00 H new ATOM 0 HB ILE A 27 -7.524 -6.267 7.256 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -7.602 -8.163 8.895 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -8.446 -8.446 7.385 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -7.289 -7.612 5.203 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -5.988 -6.407 5.354 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -5.664 -8.117 5.725 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -7.219 -10.434 8.088 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -6.555 -9.796 6.565 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -5.698 -9.510 8.098 1.00 0.00 H new ATOM 440 N TYR A 28 -5.961 -4.284 8.096 1.00 0.00 N ATOM 441 CA TYR A 28 -5.718 -2.881 7.785 1.00 0.00 C ATOM 442 C TYR A 28 -4.351 -2.437 8.286 1.00 0.00 C ATOM 443 O TYR A 28 -3.572 -1.837 7.545 1.00 0.00 O ATOM 444 CB TYR A 28 -6.808 -2.015 8.413 1.00 0.00 C ATOM 445 CG TYR A 28 -6.713 -0.553 8.054 1.00 0.00 C ATOM 446 CD1 TYR A 28 -6.802 -0.144 6.734 1.00 0.00 C ATOM 447 CD2 TYR A 28 -6.536 0.415 9.034 1.00 0.00 C ATOM 448 CE1 TYR A 28 -6.717 1.193 6.393 1.00 0.00 C ATOM 449 CE2 TYR A 28 -6.449 1.754 8.704 1.00 0.00 C ATOM 450 CZ TYR A 28 -6.540 2.137 7.382 1.00 0.00 C ATOM 451 OH TYR A 28 -6.454 3.470 7.047 1.00 0.00 O ATOM 0 H TYR A 28 -6.778 -4.447 8.685 1.00 0.00 H new ATOM 0 HA TYR A 28 -5.738 -2.763 6.702 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -7.782 -2.392 8.102 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -6.759 -2.116 9.497 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.940 -0.882 5.958 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -6.465 0.117 10.070 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -6.789 1.496 5.359 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -6.311 2.496 9.476 1.00 0.00 H new ATOM 0 HH TYR A 28 -6.331 4.004 7.859 1.00 0.00 H new ATOM 461 N ARG A 29 -4.069 -2.737 9.548 1.00 0.00 N ATOM 462 CA ARG A 29 -2.800 -2.372 10.159 1.00 0.00 C ATOM 463 C ARG A 29 -1.620 -2.918 9.366 1.00 0.00 C ATOM 464 O ARG A 29 -0.713 -2.173 8.996 1.00 0.00 O ATOM 465 CB ARG A 29 -2.753 -2.901 11.587 1.00 0.00 C ATOM 466 CG ARG A 29 -3.746 -2.224 12.513 1.00 0.00 C ATOM 467 CD ARG A 29 -3.446 -0.740 12.665 1.00 0.00 C ATOM 468 NE ARG A 29 -2.086 -0.500 13.143 1.00 0.00 N ATOM 469 CZ ARG A 29 -1.574 0.712 13.333 1.00 0.00 C ATOM 470 NH1 ARG A 29 -2.308 1.791 13.092 1.00 0.00 N ATOM 471 NH2 ARG A 29 -0.327 0.849 13.763 1.00 0.00 N ATOM 0 H ARG A 29 -4.707 -3.235 10.170 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.724 -1.285 10.163 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -2.950 -3.973 11.576 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -1.747 -2.766 11.984 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.755 -2.354 12.123 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.718 -2.704 13.491 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.586 -0.242 11.705 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.158 -0.296 13.361 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.496 -1.308 13.342 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.267 1.692 12.760 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.913 2.720 13.239 1.00 0.00 H new ATOM 0 HH21 ARG A 29 0.242 0.023 13.949 1.00 0.00 H new ATOM 0 HH22 ARG A 29 0.063 1.780 13.908 1.00 0.00 H new ATOM 485 N SER A 30 -1.637 -4.220 9.112 1.00 0.00 N ATOM 486 CA SER A 30 -0.564 -4.869 8.365 1.00 0.00 C ATOM 487 C SER A 30 -0.319 -4.157 7.037 1.00 0.00 C ATOM 488 O SER A 30 0.822 -3.860 6.686 1.00 0.00 O ATOM 489 CB SER A 30 -0.903 -6.339 8.115 1.00 0.00 C ATOM 490 OG SER A 30 -1.102 -7.031 9.335 1.00 0.00 O ATOM 0 H SER A 30 -2.382 -4.849 9.412 1.00 0.00 H new ATOM 0 HA SER A 30 0.347 -4.811 8.961 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.802 -6.409 7.503 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.097 -6.811 7.553 1.00 0.00 H new ATOM 0 HG SER A 30 -1.992 -6.823 9.688 1.00 0.00 H new ATOM 496 N PHE A 31 -1.398 -3.879 6.311 1.00 0.00 N ATOM 497 CA PHE A 31 -1.308 -3.192 5.025 1.00 0.00 C ATOM 498 C PHE A 31 -0.534 -1.885 5.160 1.00 0.00 C ATOM 499 O PHE A 31 0.376 -1.597 4.376 1.00 0.00 O ATOM 500 CB PHE A 31 -2.714 -2.904 4.490 1.00 0.00 C ATOM 501 CG PHE A 31 -2.734 -1.990 3.298 1.00 0.00 C ATOM 502 CD1 PHE A 31 -2.156 -2.374 2.099 1.00 0.00 C ATOM 503 CD2 PHE A 31 -3.332 -0.741 3.382 1.00 0.00 C ATOM 504 CE1 PHE A 31 -2.174 -1.531 1.004 1.00 0.00 C ATOM 505 CE2 PHE A 31 -3.352 0.107 2.290 1.00 0.00 C ATOM 506 CZ PHE A 31 -2.773 -0.289 1.099 1.00 0.00 C ATOM 0 H PHE A 31 -2.348 -4.120 6.592 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.777 -3.839 4.327 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -3.190 -3.847 4.221 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -3.312 -2.460 5.286 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -1.686 -3.343 2.019 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -3.787 -0.428 4.310 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -1.720 -1.842 0.075 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -3.819 1.078 2.368 1.00 0.00 H new ATOM 0 HZ PHE A 31 -2.789 0.371 0.244 1.00 0.00 H new ATOM 516 N LEU A 32 -0.905 -1.097 6.162 1.00 0.00 N ATOM 517 CA LEU A 32 -0.255 0.180 6.408 1.00 0.00 C ATOM 518 C LEU A 32 1.230 -0.022 6.674 1.00 0.00 C ATOM 519 O LEU A 32 2.067 0.671 6.104 1.00 0.00 O ATOM 520 CB LEU A 32 -0.918 0.891 7.589 1.00 0.00 C ATOM 521 CG LEU A 32 -2.436 1.031 7.483 1.00 0.00 C ATOM 522 CD1 LEU A 32 -2.990 1.782 8.680 1.00 0.00 C ATOM 523 CD2 LEU A 32 -2.815 1.733 6.190 1.00 0.00 C ATOM 0 H LEU A 32 -1.654 -1.322 6.817 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.364 0.803 5.521 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.680 0.346 8.503 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.482 1.885 7.688 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.873 0.033 7.475 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.072 1.871 8.585 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.749 1.238 9.594 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.547 2.777 8.722 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.899 1.825 6.130 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.365 2.726 6.170 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -2.453 1.153 5.341 1.00 0.00 H new ATOM 535 N GLU A 33 1.547 -0.987 7.532 1.00 0.00 N ATOM 536 CA GLU A 33 2.933 -1.293 7.863 1.00 0.00 C ATOM 537 C GLU A 33 3.708 -1.673 6.607 1.00 0.00 C ATOM 538 O GLU A 33 4.907 -1.427 6.517 1.00 0.00 O ATOM 539 CB GLU A 33 3.000 -2.425 8.890 1.00 0.00 C ATOM 540 CG GLU A 33 4.417 -2.789 9.304 1.00 0.00 C ATOM 541 CD GLU A 33 4.457 -3.907 10.328 1.00 0.00 C ATOM 542 OE1 GLU A 33 3.962 -5.012 10.022 1.00 0.00 O ATOM 543 OE2 GLU A 33 4.985 -3.677 11.438 1.00 0.00 O ATOM 0 H GLU A 33 0.861 -1.571 8.011 1.00 0.00 H new ATOM 0 HA GLU A 33 3.388 -0.403 8.297 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.435 -2.134 9.776 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.513 -3.308 8.477 1.00 0.00 H new ATOM 0 HG2 GLU A 33 4.983 -3.089 8.422 1.00 0.00 H new ATOM 0 HG3 GLU A 33 4.909 -1.907 9.715 1.00 0.00 H new ATOM 550 N ILE A 34 3.017 -2.269 5.636 1.00 0.00 N ATOM 551 CA ILE A 34 3.655 -2.661 4.384 1.00 0.00 C ATOM 552 C ILE A 34 4.186 -1.433 3.660 1.00 0.00 C ATOM 553 O ILE A 34 5.390 -1.301 3.433 1.00 0.00 O ATOM 554 CB ILE A 34 2.679 -3.405 3.466 1.00 0.00 C ATOM 555 CG1 ILE A 34 2.230 -4.700 4.135 1.00 0.00 C ATOM 556 CG2 ILE A 34 3.331 -3.689 2.116 1.00 0.00 C ATOM 557 CD1 ILE A 34 1.145 -5.413 3.379 1.00 0.00 C ATOM 0 H ILE A 34 2.023 -2.489 5.693 1.00 0.00 H new ATOM 0 HA ILE A 34 4.478 -3.332 4.630 1.00 0.00 H new ATOM 0 HB ILE A 34 1.803 -2.780 3.292 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.088 -5.364 4.238 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.876 -4.477 5.142 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.625 -4.218 1.475 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.615 -2.748 1.644 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.219 -4.304 2.263 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.872 -6.326 3.909 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.272 -4.765 3.298 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.503 -5.666 2.381 1.00 0.00 H new ATOM 569 N LEU A 35 3.277 -0.519 3.325 1.00 0.00 N ATOM 570 CA LEU A 35 3.655 0.719 2.655 1.00 0.00 C ATOM 571 C LEU A 35 4.626 1.492 3.544 1.00 0.00 C ATOM 572 O LEU A 35 5.566 2.130 3.066 1.00 0.00 O ATOM 573 CB LEU A 35 2.411 1.563 2.359 1.00 0.00 C ATOM 574 CG LEU A 35 1.378 0.902 1.440 1.00 0.00 C ATOM 575 CD1 LEU A 35 0.067 1.675 1.468 1.00 0.00 C ATOM 576 CD2 LEU A 35 1.907 0.815 0.015 1.00 0.00 C ATOM 0 H LEU A 35 2.278 -0.614 3.507 1.00 0.00 H new ATOM 0 HA LEU A 35 4.141 0.487 1.707 1.00 0.00 H new ATOM 0 HB2 LEU A 35 1.927 1.812 3.303 1.00 0.00 H new ATOM 0 HB3 LEU A 35 2.728 2.502 1.906 1.00 0.00 H new ATOM 0 HG LEU A 35 1.194 -0.109 1.804 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -0.655 1.191 0.810 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -0.324 1.692 2.485 1.00 0.00 H new ATOM 0 HD13 LEU A 35 0.240 2.696 1.129 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.159 0.343 -0.622 1.00 0.00 H new ATOM 0 HD22 LEU A 35 2.119 1.818 -0.356 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.822 0.222 0.002 1.00 0.00 H new ATOM 588 N HIS A 36 4.386 1.400 4.851 1.00 0.00 N ATOM 589 CA HIS A 36 5.221 2.055 5.851 1.00 0.00 C ATOM 590 C HIS A 36 6.652 1.530 5.795 1.00 0.00 C ATOM 591 O HIS A 36 7.609 2.298 5.862 1.00 0.00 O ATOM 592 CB HIS A 36 4.629 1.833 7.248 1.00 0.00 C ATOM 593 CG HIS A 36 3.649 2.889 7.660 1.00 0.00 C ATOM 594 ND1 HIS A 36 3.947 4.236 7.657 1.00 0.00 N ATOM 595 CD2 HIS A 36 2.373 2.791 8.101 1.00 0.00 C ATOM 596 CE1 HIS A 36 2.897 4.918 8.079 1.00 0.00 C ATOM 597 NE2 HIS A 36 1.929 4.065 8.354 1.00 0.00 N ATOM 0 H HIS A 36 3.608 0.870 5.244 1.00 0.00 H new ATOM 0 HA HIS A 36 5.244 3.123 5.636 1.00 0.00 H new ATOM 0 HB2 HIS A 36 4.136 0.861 7.274 1.00 0.00 H new ATOM 0 HB3 HIS A 36 5.440 1.798 7.976 1.00 0.00 H new ATOM 0 HD2 HIS A 36 1.809 1.879 8.230 1.00 0.00 H new ATOM 0 HE1 HIS A 36 2.841 5.992 8.181 1.00 0.00 H new ATOM 0 HE2 HIS A 36 1.001 4.312 8.699 1.00 0.00 H new ATOM 606 N THR A 37 6.787 0.215 5.659 1.00 0.00 N ATOM 607 CA THR A 37 8.095 -0.422 5.582 1.00 0.00 C ATOM 608 C THR A 37 8.847 0.062 4.350 1.00 0.00 C ATOM 609 O THR A 37 10.063 0.250 4.379 1.00 0.00 O ATOM 610 CB THR A 37 7.968 -1.959 5.535 1.00 0.00 C ATOM 611 OG1 THR A 37 7.349 -2.434 6.737 1.00 0.00 O ATOM 612 CG2 THR A 37 9.329 -2.621 5.369 1.00 0.00 C ATOM 0 H THR A 37 6.001 -0.433 5.600 1.00 0.00 H new ATOM 0 HA THR A 37 8.649 -0.147 6.479 1.00 0.00 H new ATOM 0 HB THR A 37 7.352 -2.219 4.674 1.00 0.00 H new ATOM 0 HG1 THR A 37 6.455 -2.042 6.821 1.00 0.00 H new ATOM 0 HG21 THR A 37 9.206 -3.704 5.339 1.00 0.00 H new ATOM 0 HG22 THR A 37 9.787 -2.282 4.440 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.970 -2.352 6.209 1.00 0.00 H new ATOM 939 N GLU A 57 8.312 -6.165 -3.518 1.00 0.00 N ATOM 940 CA GLU A 57 7.933 -6.733 -2.228 1.00 0.00 C ATOM 941 C GLU A 57 6.590 -6.192 -1.743 1.00 0.00 C ATOM 942 O GLU A 57 5.749 -6.951 -1.265 1.00 0.00 O ATOM 943 CB GLU A 57 9.017 -6.467 -1.181 1.00 0.00 C ATOM 944 CG GLU A 57 8.635 -6.936 0.212 1.00 0.00 C ATOM 945 CD GLU A 57 9.805 -6.933 1.176 1.00 0.00 C ATOM 946 OE1 GLU A 57 10.832 -7.572 0.864 1.00 0.00 O ATOM 947 OE2 GLU A 57 9.692 -6.299 2.246 1.00 0.00 O ATOM 0 HA GLU A 57 7.829 -7.809 -2.366 1.00 0.00 H new ATOM 0 HB2 GLU A 57 9.937 -6.966 -1.485 1.00 0.00 H new ATOM 0 HB3 GLU A 57 9.229 -5.398 -1.151 1.00 0.00 H new ATOM 0 HG2 GLU A 57 7.847 -6.293 0.603 1.00 0.00 H new ATOM 0 HG3 GLU A 57 8.224 -7.943 0.151 1.00 0.00 H new ATOM 954 N VAL A 58 6.399 -4.880 -1.860 1.00 0.00 N ATOM 955 CA VAL A 58 5.157 -4.250 -1.421 1.00 0.00 C ATOM 956 C VAL A 58 3.949 -4.940 -2.044 1.00 0.00 C ATOM 957 O VAL A 58 2.939 -5.165 -1.376 1.00 0.00 O ATOM 958 CB VAL A 58 5.123 -2.750 -1.779 1.00 0.00 C ATOM 959 CG1 VAL A 58 3.819 -2.117 -1.319 1.00 0.00 C ATOM 960 CG2 VAL A 58 6.313 -2.027 -1.167 1.00 0.00 C ATOM 0 H VAL A 58 7.085 -4.235 -2.253 1.00 0.00 H new ATOM 0 HA VAL A 58 5.115 -4.352 -0.337 1.00 0.00 H new ATOM 0 HB VAL A 58 5.184 -2.656 -2.863 1.00 0.00 H new ATOM 0 HG11 VAL A 58 3.816 -1.059 -1.581 1.00 0.00 H new ATOM 0 HG12 VAL A 58 2.981 -2.614 -1.807 1.00 0.00 H new ATOM 0 HG13 VAL A 58 3.724 -2.223 -0.238 1.00 0.00 H new ATOM 0 HG21 VAL A 58 6.272 -0.970 -1.431 1.00 0.00 H new ATOM 0 HG22 VAL A 58 6.284 -2.132 -0.082 1.00 0.00 H new ATOM 0 HG23 VAL A 58 7.238 -2.460 -1.549 1.00 0.00 H new ATOM 970 N PHE A 59 4.063 -5.283 -3.321 1.00 0.00 N ATOM 971 CA PHE A 59 2.985 -5.962 -4.027 1.00 0.00 C ATOM 972 C PHE A 59 2.693 -7.311 -3.380 1.00 0.00 C ATOM 973 O PHE A 59 1.540 -7.720 -3.263 1.00 0.00 O ATOM 974 CB PHE A 59 3.352 -6.155 -5.501 1.00 0.00 C ATOM 975 CG PHE A 59 2.296 -6.864 -6.303 1.00 0.00 C ATOM 976 CD1 PHE A 59 0.965 -6.482 -6.219 1.00 0.00 C ATOM 977 CD2 PHE A 59 2.634 -7.914 -7.140 1.00 0.00 C ATOM 978 CE1 PHE A 59 -0.005 -7.133 -6.955 1.00 0.00 C ATOM 979 CE2 PHE A 59 1.668 -8.569 -7.880 1.00 0.00 C ATOM 980 CZ PHE A 59 0.347 -8.179 -7.787 1.00 0.00 C ATOM 0 H PHE A 59 4.891 -5.102 -3.888 1.00 0.00 H new ATOM 0 HA PHE A 59 2.090 -5.343 -3.966 1.00 0.00 H new ATOM 0 HB2 PHE A 59 3.541 -5.180 -5.949 1.00 0.00 H new ATOM 0 HB3 PHE A 59 4.282 -6.720 -5.563 1.00 0.00 H new ATOM 0 HD1 PHE A 59 0.684 -5.666 -5.570 1.00 0.00 H new ATOM 0 HD2 PHE A 59 3.666 -8.225 -7.215 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -1.038 -6.825 -6.881 1.00 0.00 H new ATOM 0 HE2 PHE A 59 1.946 -9.385 -8.530 1.00 0.00 H new ATOM 0 HZ PHE A 59 -0.410 -8.690 -8.363 1.00 0.00 H new ATOM 990 N THR A 60 3.753 -7.996 -2.963 1.00 0.00 N ATOM 991 CA THR A 60 3.630 -9.304 -2.326 1.00 0.00 C ATOM 992 C THR A 60 2.959 -9.210 -0.960 1.00 0.00 C ATOM 993 O THR A 60 2.022 -9.948 -0.665 1.00 0.00 O ATOM 994 CB THR A 60 5.012 -9.965 -2.160 1.00 0.00 C ATOM 995 OG1 THR A 60 5.509 -10.392 -3.433 1.00 0.00 O ATOM 996 CG2 THR A 60 4.943 -11.148 -1.206 1.00 0.00 C ATOM 0 H THR A 60 4.713 -7.665 -3.055 1.00 0.00 H new ATOM 0 HA THR A 60 3.006 -9.913 -2.980 1.00 0.00 H new ATOM 0 HB THR A 60 5.692 -9.226 -1.737 1.00 0.00 H new ATOM 0 HG1 THR A 60 6.388 -10.809 -3.318 1.00 0.00 H new ATOM 0 HG21 THR A 60 5.932 -11.595 -1.108 1.00 0.00 H new ATOM 0 HG22 THR A 60 4.600 -10.808 -0.229 1.00 0.00 H new ATOM 0 HG23 THR A 60 4.247 -11.890 -1.597 1.00 0.00 H new ATOM 1004 N GLU A 61 3.464 -8.314 -0.126 1.00 0.00 N ATOM 1005 CA GLU A 61 2.940 -8.126 1.218 1.00 0.00 C ATOM 1006 C GLU A 61 1.449 -7.797 1.196 1.00 0.00 C ATOM 1007 O GLU A 61 0.663 -8.398 1.930 1.00 0.00 O ATOM 1008 CB GLU A 61 3.714 -7.019 1.933 1.00 0.00 C ATOM 1009 CG GLU A 61 5.207 -7.292 2.052 1.00 0.00 C ATOM 1010 CD GLU A 61 5.523 -8.506 2.907 1.00 0.00 C ATOM 1011 OE1 GLU A 61 4.579 -9.107 3.463 1.00 0.00 O ATOM 1012 OE2 GLU A 61 6.717 -8.853 3.025 1.00 0.00 O ATOM 0 H GLU A 61 4.244 -7.700 -0.360 1.00 0.00 H new ATOM 0 HA GLU A 61 3.067 -9.062 1.761 1.00 0.00 H new ATOM 0 HB2 GLU A 61 3.567 -6.081 1.397 1.00 0.00 H new ATOM 0 HB3 GLU A 61 3.298 -6.884 2.931 1.00 0.00 H new ATOM 0 HG2 GLU A 61 5.624 -7.438 1.056 1.00 0.00 H new ATOM 0 HG3 GLU A 61 5.698 -6.417 2.478 1.00 0.00 H new ATOM 1019 N VAL A 62 1.065 -6.840 0.356 1.00 0.00 N ATOM 1020 CA VAL A 62 -0.334 -6.436 0.248 1.00 0.00 C ATOM 1021 C VAL A 62 -1.189 -7.535 -0.375 1.00 0.00 C ATOM 1022 O VAL A 62 -2.283 -7.830 0.104 1.00 0.00 O ATOM 1023 CB VAL A 62 -0.487 -5.152 -0.590 1.00 0.00 C ATOM 1024 CG1 VAL A 62 -1.946 -4.733 -0.660 1.00 0.00 C ATOM 1025 CG2 VAL A 62 0.371 -4.032 -0.020 1.00 0.00 C ATOM 0 H VAL A 62 1.701 -6.331 -0.258 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.679 -6.246 1.264 1.00 0.00 H new ATOM 0 HB VAL A 62 -0.142 -5.359 -1.603 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -2.035 -3.825 -1.256 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -2.531 -5.528 -1.121 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -2.319 -4.545 0.347 1.00 0.00 H new ATOM 0 HG21 VAL A 62 0.248 -3.135 -0.627 1.00 0.00 H new ATOM 0 HG22 VAL A 62 0.063 -3.823 1.004 1.00 0.00 H new ATOM 0 HG23 VAL A 62 1.418 -4.335 -0.029 1.00 0.00 H new ATOM 1035 N ALA A 63 -0.686 -8.134 -1.452 1.00 0.00 N ATOM 1036 CA ALA A 63 -1.410 -9.193 -2.147 1.00 0.00 C ATOM 1037 C ALA A 63 -1.657 -10.390 -1.238 1.00 0.00 C ATOM 1038 O ALA A 63 -2.752 -10.950 -1.218 1.00 0.00 O ATOM 1039 CB ALA A 63 -0.651 -9.629 -3.391 1.00 0.00 C ATOM 0 H ALA A 63 0.219 -7.904 -1.861 1.00 0.00 H new ATOM 0 HA ALA A 63 -2.378 -8.790 -2.444 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -1.205 -10.419 -3.897 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -0.536 -8.779 -4.063 1.00 0.00 H new ATOM 0 HB3 ALA A 63 0.333 -10.002 -3.105 1.00 0.00 H new ATOM 1045 N ASN A 64 -0.630 -10.782 -0.493 1.00 0.00 N ATOM 1046 CA ASN A 64 -0.737 -11.917 0.411 1.00 0.00 C ATOM 1047 C ASN A 64 -1.784 -11.640 1.484 1.00 0.00 C ATOM 1048 O ASN A 64 -2.554 -12.523 1.865 1.00 0.00 O ATOM 1049 CB ASN A 64 0.633 -12.235 1.032 1.00 0.00 C ATOM 1050 CG ASN A 64 0.950 -11.442 2.287 1.00 0.00 C ATOM 1051 OD1 ASN A 64 0.194 -11.442 3.258 1.00 0.00 O ATOM 1052 ND2 ASN A 64 2.104 -10.790 2.280 1.00 0.00 N ATOM 0 H ASN A 64 0.284 -10.330 -0.498 1.00 0.00 H new ATOM 0 HA ASN A 64 -1.059 -12.792 -0.153 1.00 0.00 H new ATOM 0 HB2 ASN A 64 0.674 -13.298 1.268 1.00 0.00 H new ATOM 0 HB3 ASN A 64 1.408 -12.044 0.290 1.00 0.00 H new ATOM 0 HD21 ASN A 64 2.396 -10.261 3.102 1.00 0.00 H new ATOM 0 HD22 ASN A 64 2.700 -10.817 1.453 1.00 0.00 H new ATOM 1059 N LEU A 65 -1.809 -10.398 1.953 1.00 0.00 N ATOM 1060 CA LEU A 65 -2.762 -9.973 2.971 1.00 0.00 C ATOM 1061 C LEU A 65 -4.194 -10.149 2.491 1.00 0.00 C ATOM 1062 O LEU A 65 -4.972 -10.905 3.072 1.00 0.00 O ATOM 1063 CB LEU A 65 -2.539 -8.501 3.295 1.00 0.00 C ATOM 1064 CG LEU A 65 -1.921 -8.201 4.655 1.00 0.00 C ATOM 1065 CD1 LEU A 65 -1.668 -6.712 4.771 1.00 0.00 C ATOM 1066 CD2 LEU A 65 -2.830 -8.681 5.777 1.00 0.00 C ATOM 0 H LEU A 65 -1.175 -9.662 1.641 1.00 0.00 H new ATOM 0 HA LEU A 65 -2.606 -10.590 3.856 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -1.897 -8.073 2.525 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -3.498 -7.987 3.233 1.00 0.00 H new ATOM 0 HG LEU A 65 -0.974 -8.734 4.744 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -1.226 -6.493 5.743 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -0.985 -6.396 3.982 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -2.611 -6.174 4.672 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -2.370 -8.457 6.739 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -3.792 -8.173 5.708 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -2.980 -9.757 5.688 1.00 0.00 H new ATOM 1078 N PHE A 66 -4.532 -9.416 1.436 1.00 0.00 N ATOM 1079 CA PHE A 66 -5.873 -9.449 0.860 1.00 0.00 C ATOM 1080 C PHE A 66 -6.117 -10.739 0.075 1.00 0.00 C ATOM 1081 O PHE A 66 -6.719 -10.710 -0.999 1.00 0.00 O ATOM 1082 CB PHE A 66 -6.073 -8.245 -0.068 1.00 0.00 C ATOM 1083 CG PHE A 66 -5.817 -6.905 0.572 1.00 0.00 C ATOM 1084 CD1 PHE A 66 -5.725 -6.768 1.951 1.00 0.00 C ATOM 1085 CD2 PHE A 66 -5.676 -5.773 -0.217 1.00 0.00 C ATOM 1086 CE1 PHE A 66 -5.495 -5.532 2.526 1.00 0.00 C ATOM 1087 CE2 PHE A 66 -5.448 -4.535 0.354 1.00 0.00 C ATOM 1088 CZ PHE A 66 -5.356 -4.415 1.727 1.00 0.00 C ATOM 0 H PHE A 66 -3.889 -8.785 0.958 1.00 0.00 H new ATOM 0 HA PHE A 66 -6.587 -9.409 1.682 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -5.412 -8.353 -0.928 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -7.095 -8.262 -0.447 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -5.834 -7.638 2.582 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -5.745 -5.860 -1.291 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -5.424 -5.440 3.600 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -5.342 -3.662 -0.273 1.00 0.00 H new ATOM 0 HZ PHE A 66 -5.176 -3.449 2.175 1.00 0.00 H new ATOM 1098 N ARG A 67 -5.659 -11.868 0.608 1.00 0.00 N ATOM 1099 CA ARG A 67 -5.847 -13.148 -0.061 1.00 0.00 C ATOM 1100 C ARG A 67 -7.331 -13.455 -0.220 1.00 0.00 C ATOM 1101 O ARG A 67 -8.107 -13.324 0.725 1.00 0.00 O ATOM 1102 CB ARG A 67 -5.149 -14.269 0.713 1.00 0.00 C ATOM 1103 CG ARG A 67 -5.338 -15.646 0.096 1.00 0.00 C ATOM 1104 CD ARG A 67 -4.582 -16.714 0.871 1.00 0.00 C ATOM 1105 NE ARG A 67 -4.793 -18.051 0.318 1.00 0.00 N ATOM 1106 CZ ARG A 67 -5.975 -18.662 0.285 1.00 0.00 C ATOM 1107 NH1 ARG A 67 -7.051 -18.066 0.782 1.00 0.00 N ATOM 1108 NH2 ARG A 67 -6.081 -19.874 -0.243 1.00 0.00 N ATOM 0 H ARG A 67 -5.159 -11.921 1.495 1.00 0.00 H new ATOM 0 HA ARG A 67 -5.399 -13.085 -1.053 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -4.083 -14.050 0.771 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -5.527 -14.283 1.735 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -6.399 -15.893 0.075 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -4.993 -15.633 -0.938 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -3.517 -16.482 0.861 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -4.902 -16.699 1.913 1.00 0.00 H new ATOM 0 HE ARG A 67 -3.987 -18.545 -0.065 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -6.975 -17.135 1.192 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -7.954 -18.539 0.754 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -5.257 -20.338 -0.624 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -6.987 -20.342 -0.268 1.00 0.00 H new ATOM 1122 N GLY A 68 -7.719 -13.848 -1.428 1.00 0.00 N ATOM 1123 CA GLY A 68 -9.113 -14.145 -1.698 1.00 0.00 C ATOM 1124 C GLY A 68 -9.868 -12.911 -2.150 1.00 0.00 C ATOM 1125 O GLY A 68 -10.619 -12.957 -3.125 1.00 0.00 O ATOM 0 H GLY A 68 -7.093 -13.966 -2.225 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -9.179 -14.915 -2.467 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -9.580 -14.550 -0.800 1.00 0.00 H new ATOM 1129 N GLN A 69 -9.654 -11.799 -1.449 1.00 0.00 N ATOM 1130 CA GLN A 69 -10.306 -10.540 -1.797 1.00 0.00 C ATOM 1131 C GLN A 69 -9.488 -9.791 -2.845 1.00 0.00 C ATOM 1132 O GLN A 69 -9.125 -8.629 -2.656 1.00 0.00 O ATOM 1133 CB GLN A 69 -10.507 -9.658 -0.558 1.00 0.00 C ATOM 1134 CG GLN A 69 -11.373 -10.296 0.518 1.00 0.00 C ATOM 1135 CD GLN A 69 -10.596 -11.222 1.438 1.00 0.00 C ATOM 1136 OE1 GLN A 69 -9.271 -11.138 1.391 1.00 0.00 O flip ATOM 1137 NE2 GLN A 69 -11.183 -11.985 2.206 1.00 0.00 N flip ATOM 0 H GLN A 69 -9.036 -11.745 -0.639 1.00 0.00 H new ATOM 0 HA GLN A 69 -11.287 -10.774 -2.211 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -9.533 -9.419 -0.132 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -10.961 -8.716 -0.865 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -11.840 -9.511 1.113 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -12.178 -10.857 0.043 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -12.202 -12.019 2.211 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -10.650 -12.583 2.837 1.00 0.00 H new ATOM 1146 N GLU A 70 -9.191 -10.475 -3.946 1.00 0.00 N ATOM 1147 CA GLU A 70 -8.404 -9.895 -5.032 1.00 0.00 C ATOM 1148 C GLU A 70 -9.071 -8.657 -5.624 1.00 0.00 C ATOM 1149 O GLU A 70 -8.491 -7.982 -6.475 1.00 0.00 O ATOM 1150 CB GLU A 70 -8.176 -10.936 -6.126 1.00 0.00 C ATOM 1151 CG GLU A 70 -7.367 -12.127 -5.650 1.00 0.00 C ATOM 1152 CD GLU A 70 -7.257 -13.219 -6.698 1.00 0.00 C ATOM 1153 OE1 GLU A 70 -7.807 -13.039 -7.806 1.00 0.00 O ATOM 1154 OE2 GLU A 70 -6.622 -14.255 -6.411 1.00 0.00 O ATOM 0 H GLU A 70 -9.485 -11.438 -4.111 1.00 0.00 H new ATOM 0 HA GLU A 70 -7.446 -9.585 -4.614 1.00 0.00 H new ATOM 0 HB2 GLU A 70 -9.141 -11.283 -6.496 1.00 0.00 H new ATOM 0 HB3 GLU A 70 -7.663 -10.467 -6.965 1.00 0.00 H new ATOM 0 HG2 GLU A 70 -6.367 -11.794 -5.373 1.00 0.00 H new ATOM 0 HG3 GLU A 70 -7.827 -12.537 -4.751 1.00 0.00 H new ATOM 1161 N ASP A 71 -10.284 -8.355 -5.170 1.00 0.00 N ATOM 1162 CA ASP A 71 -11.006 -7.189 -5.665 1.00 0.00 C ATOM 1163 C ASP A 71 -10.218 -5.920 -5.362 1.00 0.00 C ATOM 1164 O ASP A 71 -10.051 -5.057 -6.225 1.00 0.00 O ATOM 1165 CB ASP A 71 -12.398 -7.111 -5.032 1.00 0.00 C ATOM 1166 CG ASP A 71 -12.345 -7.012 -3.521 1.00 0.00 C ATOM 1167 OD1 ASP A 71 -11.811 -7.945 -2.883 1.00 0.00 O ATOM 1168 OD2 ASP A 71 -12.835 -6.003 -2.973 1.00 0.00 O ATOM 0 H ASP A 71 -10.784 -8.897 -4.466 1.00 0.00 H new ATOM 0 HA ASP A 71 -11.123 -7.284 -6.745 1.00 0.00 H new ATOM 0 HB2 ASP A 71 -12.927 -6.245 -5.431 1.00 0.00 H new ATOM 0 HB3 ASP A 71 -12.972 -7.993 -5.315 1.00 0.00 H new ATOM 1173 N LEU A 72 -9.714 -5.827 -4.136 1.00 0.00 N ATOM 1174 CA LEU A 72 -8.916 -4.682 -3.719 1.00 0.00 C ATOM 1175 C LEU A 72 -7.551 -4.729 -4.387 1.00 0.00 C ATOM 1176 O LEU A 72 -6.986 -3.700 -4.760 1.00 0.00 O ATOM 1177 CB LEU A 72 -8.749 -4.671 -2.197 1.00 0.00 C ATOM 1178 CG LEU A 72 -10.051 -4.578 -1.399 1.00 0.00 C ATOM 1179 CD1 LEU A 72 -9.769 -4.669 0.093 1.00 0.00 C ATOM 1180 CD2 LEU A 72 -10.779 -3.283 -1.722 1.00 0.00 C ATOM 0 H LEU A 72 -9.845 -6.534 -3.412 1.00 0.00 H new ATOM 0 HA LEU A 72 -9.432 -3.771 -4.021 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -8.223 -5.578 -1.899 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -8.113 -3.829 -1.923 1.00 0.00 H new ATOM 0 HG LEU A 72 -10.689 -5.415 -1.682 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -10.706 -4.601 0.645 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -9.285 -5.620 0.315 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -9.113 -3.851 0.390 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -11.703 -3.232 -1.146 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -10.144 -2.435 -1.465 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -11.012 -3.252 -2.786 1.00 0.00 H new ATOM 1192 N LEU A 73 -7.036 -5.945 -4.543 1.00 0.00 N ATOM 1193 CA LEU A 73 -5.756 -6.180 -5.162 1.00 0.00 C ATOM 1194 C LEU A 73 -5.690 -5.520 -6.526 1.00 0.00 C ATOM 1195 O LEU A 73 -4.699 -4.884 -6.881 1.00 0.00 O ATOM 1196 CB LEU A 73 -5.584 -7.678 -5.312 1.00 0.00 C ATOM 1197 CG LEU A 73 -4.363 -8.274 -4.615 1.00 0.00 C ATOM 1198 CD1 LEU A 73 -3.089 -7.577 -5.069 1.00 0.00 C ATOM 1199 CD2 LEU A 73 -4.525 -8.168 -3.112 1.00 0.00 C ATOM 0 H LEU A 73 -7.508 -6.796 -4.237 1.00 0.00 H new ATOM 0 HA LEU A 73 -4.963 -5.757 -4.545 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -6.477 -8.169 -4.925 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -5.525 -7.915 -6.374 1.00 0.00 H new ATOM 0 HG LEU A 73 -4.284 -9.327 -4.887 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -2.232 -8.018 -4.560 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -2.972 -7.697 -6.146 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -3.149 -6.516 -4.827 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -3.651 -8.595 -2.621 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -4.624 -7.120 -2.830 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -5.417 -8.713 -2.803 1.00 0.00 H new ATOM 1211 N SER A 74 -6.766 -5.684 -7.278 1.00 0.00 N ATOM 1212 CA SER A 74 -6.876 -5.118 -8.608 1.00 0.00 C ATOM 1213 C SER A 74 -6.597 -3.624 -8.584 1.00 0.00 C ATOM 1214 O SER A 74 -5.930 -3.090 -9.470 1.00 0.00 O ATOM 1215 CB SER A 74 -8.281 -5.366 -9.143 1.00 0.00 C ATOM 1216 OG SER A 74 -8.552 -6.754 -9.251 1.00 0.00 O ATOM 0 H SER A 74 -7.586 -6.213 -6.982 1.00 0.00 H new ATOM 0 HA SER A 74 -6.140 -5.595 -9.255 1.00 0.00 H new ATOM 0 HB2 SER A 74 -9.012 -4.901 -8.482 1.00 0.00 H new ATOM 0 HB3 SER A 74 -8.389 -4.895 -10.120 1.00 0.00 H new ATOM 0 HG SER A 74 -8.596 -7.149 -8.355 1.00 0.00 H new ATOM 1222 N GLU A 75 -7.123 -2.955 -7.564 1.00 0.00 N ATOM 1223 CA GLU A 75 -6.944 -1.519 -7.421 1.00 0.00 C ATOM 1224 C GLU A 75 -5.489 -1.175 -7.115 1.00 0.00 C ATOM 1225 O GLU A 75 -4.912 -0.282 -7.736 1.00 0.00 O ATOM 1226 CB GLU A 75 -7.865 -0.990 -6.323 1.00 0.00 C ATOM 1227 CG GLU A 75 -9.322 -1.382 -6.519 1.00 0.00 C ATOM 1228 CD GLU A 75 -10.237 -0.776 -5.473 1.00 0.00 C ATOM 1229 OE1 GLU A 75 -10.044 -1.066 -4.274 1.00 0.00 O ATOM 1230 OE2 GLU A 75 -11.148 -0.010 -5.854 1.00 0.00 O ATOM 0 H GLU A 75 -7.677 -3.387 -6.824 1.00 0.00 H new ATOM 0 HA GLU A 75 -7.206 -1.041 -8.365 1.00 0.00 H new ATOM 0 HB2 GLU A 75 -7.522 -1.365 -5.359 1.00 0.00 H new ATOM 0 HB3 GLU A 75 -7.790 0.097 -6.288 1.00 0.00 H new ATOM 0 HG2 GLU A 75 -9.649 -1.065 -7.509 1.00 0.00 H new ATOM 0 HG3 GLU A 75 -9.409 -2.468 -6.487 1.00 0.00 H new ATOM 1237 N PHE A 76 -4.897 -1.897 -6.167 1.00 0.00 N ATOM 1238 CA PHE A 76 -3.503 -1.674 -5.796 1.00 0.00 C ATOM 1239 C PHE A 76 -2.606 -1.841 -7.015 1.00 0.00 C ATOM 1240 O PHE A 76 -1.672 -1.067 -7.230 1.00 0.00 O ATOM 1241 CB PHE A 76 -3.082 -2.655 -4.698 1.00 0.00 C ATOM 1242 CG PHE A 76 -1.684 -2.439 -4.179 1.00 0.00 C ATOM 1243 CD1 PHE A 76 -1.221 -1.162 -3.899 1.00 0.00 C ATOM 1244 CD2 PHE A 76 -0.838 -3.517 -3.960 1.00 0.00 C ATOM 1245 CE1 PHE A 76 0.058 -0.964 -3.413 1.00 0.00 C ATOM 1246 CE2 PHE A 76 0.442 -3.325 -3.471 1.00 0.00 C ATOM 1247 CZ PHE A 76 0.890 -2.045 -3.198 1.00 0.00 C ATOM 0 H PHE A 76 -5.360 -2.640 -5.643 1.00 0.00 H new ATOM 0 HA PHE A 76 -3.401 -0.658 -5.416 1.00 0.00 H new ATOM 0 HB2 PHE A 76 -3.782 -2.575 -3.867 1.00 0.00 H new ATOM 0 HB3 PHE A 76 -3.161 -3.671 -5.084 1.00 0.00 H new ATOM 0 HD1 PHE A 76 -1.867 -0.312 -4.063 1.00 0.00 H new ATOM 0 HD2 PHE A 76 -1.183 -4.518 -4.174 1.00 0.00 H new ATOM 0 HE1 PHE A 76 0.406 0.036 -3.201 1.00 0.00 H new ATOM 0 HE2 PHE A 76 1.090 -4.173 -3.303 1.00 0.00 H new ATOM 0 HZ PHE A 76 1.889 -1.891 -2.817 1.00 0.00 H new ATOM 1257 N GLY A 77 -2.907 -2.862 -7.809 1.00 0.00 N ATOM 1258 CA GLY A 77 -2.139 -3.138 -9.008 1.00 0.00 C ATOM 1259 C GLY A 77 -2.210 -2.013 -10.022 1.00 0.00 C ATOM 1260 O GLY A 77 -1.270 -1.805 -10.785 1.00 0.00 O ATOM 0 H GLY A 77 -3.677 -3.509 -7.641 1.00 0.00 H new ATOM 0 HA2 GLY A 77 -1.098 -3.311 -8.736 1.00 0.00 H new ATOM 0 HA3 GLY A 77 -2.505 -4.057 -9.465 1.00 0.00 H new ATOM 1423 N ILE B 2 2.972 5.377 -4.542 1.00 0.00 N ATOM 1424 CA ILE B 2 2.854 4.769 -3.222 1.00 0.00 C ATOM 1425 C ILE B 2 2.816 5.831 -2.130 1.00 0.00 C ATOM 1426 O ILE B 2 2.110 5.681 -1.137 1.00 0.00 O ATOM 1427 CB ILE B 2 4.014 3.788 -2.940 1.00 0.00 C ATOM 1428 CG1 ILE B 2 3.981 2.622 -3.933 1.00 0.00 C ATOM 1429 CG2 ILE B 2 3.945 3.275 -1.507 1.00 0.00 C ATOM 1430 CD1 ILE B 2 2.711 1.799 -3.868 1.00 0.00 C ATOM 0 HA ILE B 2 1.917 4.212 -3.215 1.00 0.00 H new ATOM 0 HB ILE B 2 4.956 4.321 -3.067 1.00 0.00 H new ATOM 0 HG12 ILE B 2 4.097 3.014 -4.943 1.00 0.00 H new ATOM 0 HG13 ILE B 2 4.835 1.971 -3.743 1.00 0.00 H new ATOM 0 HG21 ILE B 2 4.770 2.586 -1.327 1.00 0.00 H new ATOM 0 HG22 ILE B 2 4.017 4.115 -0.816 1.00 0.00 H new ATOM 0 HG23 ILE B 2 2.999 2.757 -1.351 1.00 0.00 H new ATOM 0 HD11 ILE B 2 2.762 0.993 -4.600 1.00 0.00 H new ATOM 0 HD12 ILE B 2 2.602 1.376 -2.869 1.00 0.00 H new ATOM 0 HD13 ILE B 2 1.854 2.435 -4.088 1.00 0.00 H new ATOM 1442 N GLN B 3 3.581 6.903 -2.317 1.00 0.00 N ATOM 1443 CA GLN B 3 3.630 7.986 -1.340 1.00 0.00 C ATOM 1444 C GLN B 3 2.226 8.503 -1.045 1.00 0.00 C ATOM 1445 O GLN B 3 1.886 8.779 0.103 1.00 0.00 O ATOM 1446 CB GLN B 3 4.525 9.122 -1.850 1.00 0.00 C ATOM 1447 CG GLN B 3 4.716 10.258 -0.852 1.00 0.00 C ATOM 1448 CD GLN B 3 3.561 11.247 -0.824 1.00 0.00 C ATOM 1449 OE1 GLN B 3 2.651 11.142 -1.788 1.00 0.00 O flip ATOM 1450 NE2 GLN B 3 3.498 12.114 0.048 1.00 0.00 N flip ATOM 0 H GLN B 3 4.174 7.045 -3.135 1.00 0.00 H new ATOM 0 HA GLN B 3 4.055 7.599 -0.414 1.00 0.00 H new ATOM 0 HB2 GLN B 3 5.501 8.713 -2.110 1.00 0.00 H new ATOM 0 HB3 GLN B 3 4.095 9.526 -2.766 1.00 0.00 H new ATOM 0 HG2 GLN B 3 4.846 9.836 0.145 1.00 0.00 H new ATOM 0 HG3 GLN B 3 5.635 10.792 -1.094 1.00 0.00 H new ATOM 0 HE21 GLN B 3 4.215 12.163 0.771 1.00 0.00 H new ATOM 0 HE22 GLN B 3 2.728 12.783 0.047 1.00 0.00 H new ATOM 1459 N MET B 4 1.417 8.629 -2.093 1.00 0.00 N ATOM 1460 CA MET B 4 0.049 9.115 -1.951 1.00 0.00 C ATOM 1461 C MET B 4 -0.832 8.087 -1.245 1.00 0.00 C ATOM 1462 O MET B 4 -1.642 8.439 -0.386 1.00 0.00 O ATOM 1463 CB MET B 4 -0.538 9.452 -3.322 1.00 0.00 C ATOM 1464 CG MET B 4 0.245 10.517 -4.072 1.00 0.00 C ATOM 1465 SD MET B 4 -0.474 10.907 -5.679 1.00 0.00 S ATOM 1466 CE MET B 4 0.654 12.170 -6.261 1.00 0.00 C ATOM 0 H MET B 4 1.686 8.401 -3.050 1.00 0.00 H new ATOM 0 HA MET B 4 0.076 10.018 -1.341 1.00 0.00 H new ATOM 0 HB2 MET B 4 -0.573 8.545 -3.926 1.00 0.00 H new ATOM 0 HB3 MET B 4 -1.566 9.790 -3.195 1.00 0.00 H new ATOM 0 HG2 MET B 4 0.288 11.423 -3.468 1.00 0.00 H new ATOM 0 HG3 MET B 4 1.271 10.177 -4.211 1.00 0.00 H new ATOM 0 HE1 MET B 4 0.340 12.512 -7.247 1.00 0.00 H new ATOM 0 HE2 MET B 4 0.649 13.010 -5.567 1.00 0.00 H new ATOM 0 HE3 MET B 4 1.661 11.758 -6.324 1.00 0.00 H new ATOM 1476 N LEU B 5 -0.678 6.818 -1.616 1.00 0.00 N ATOM 1477 CA LEU B 5 -1.471 5.747 -1.019 1.00 0.00 C ATOM 1478 C LEU B 5 -1.160 5.601 0.468 1.00 0.00 C ATOM 1479 O LEU B 5 -2.066 5.551 1.300 1.00 0.00 O ATOM 1480 CB LEU B 5 -1.211 4.422 -1.741 1.00 0.00 C ATOM 1481 CG LEU B 5 -2.210 3.309 -1.421 1.00 0.00 C ATOM 1482 CD1 LEU B 5 -3.628 3.766 -1.729 1.00 0.00 C ATOM 1483 CD2 LEU B 5 -1.879 2.052 -2.206 1.00 0.00 C ATOM 0 H LEU B 5 -0.014 6.507 -2.325 1.00 0.00 H new ATOM 0 HA LEU B 5 -2.524 6.008 -1.127 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -1.222 4.602 -2.816 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -0.209 4.076 -1.486 1.00 0.00 H new ATOM 0 HG LEU B 5 -2.140 3.080 -0.358 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -4.328 2.963 -1.496 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -3.867 4.642 -1.126 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -3.707 4.021 -2.786 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -2.601 1.272 -1.965 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -1.921 2.268 -3.274 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -0.877 1.713 -1.944 1.00 0.00 H new ATOM 1495 N LEU B 6 0.126 5.539 0.792 1.00 0.00 N ATOM 1496 CA LEU B 6 0.566 5.409 2.175 1.00 0.00 C ATOM 1497 C LEU B 6 0.154 6.632 2.985 1.00 0.00 C ATOM 1498 O LEU B 6 -0.330 6.509 4.111 1.00 0.00 O ATOM 1499 CB LEU B 6 2.085 5.217 2.225 1.00 0.00 C ATOM 1500 CG LEU B 6 2.706 5.212 3.624 1.00 0.00 C ATOM 1501 CD1 LEU B 6 2.024 4.187 4.519 1.00 0.00 C ATOM 1502 CD2 LEU B 6 4.198 4.927 3.533 1.00 0.00 C ATOM 0 H LEU B 6 0.885 5.577 0.112 1.00 0.00 H new ATOM 0 HA LEU B 6 0.087 4.534 2.614 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.330 4.275 1.735 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.553 6.011 1.642 1.00 0.00 H new ATOM 0 HG LEU B 6 2.560 6.197 4.067 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.484 4.204 5.507 1.00 0.00 H new ATOM 0 HD12 LEU B 6 0.965 4.429 4.608 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.134 3.194 4.084 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.630 4.926 4.534 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.355 3.953 3.069 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.680 5.698 2.931 1.00 0.00 H new ATOM 1514 N GLU B 7 0.334 7.810 2.398 1.00 0.00 N ATOM 1515 CA GLU B 7 -0.034 9.058 3.056 1.00 0.00 C ATOM 1516 C GLU B 7 -1.538 9.100 3.299 1.00 0.00 C ATOM 1517 O GLU B 7 -2.002 9.643 4.303 1.00 0.00 O ATOM 1518 CB GLU B 7 0.397 10.257 2.209 1.00 0.00 C ATOM 1519 CG GLU B 7 0.049 11.599 2.832 1.00 0.00 C ATOM 1520 CD GLU B 7 0.681 11.788 4.197 1.00 0.00 C ATOM 1521 OE1 GLU B 7 1.927 11.753 4.284 1.00 0.00 O ATOM 1522 OE2 GLU B 7 -0.069 11.972 5.179 1.00 0.00 O ATOM 0 H GLU B 7 0.733 7.927 1.467 1.00 0.00 H new ATOM 0 HA GLU B 7 0.480 9.109 4.016 1.00 0.00 H new ATOM 0 HB2 GLU B 7 1.474 10.209 2.048 1.00 0.00 H new ATOM 0 HB3 GLU B 7 -0.075 10.187 1.229 1.00 0.00 H new ATOM 0 HG2 GLU B 7 0.378 12.400 2.169 1.00 0.00 H new ATOM 0 HG3 GLU B 7 -1.034 11.684 2.922 1.00 0.00 H new ATOM 1529 N ALA B 8 -2.291 8.518 2.370 1.00 0.00 N ATOM 1530 CA ALA B 8 -3.746 8.473 2.467 1.00 0.00 C ATOM 1531 C ALA B 8 -4.186 7.871 3.795 1.00 0.00 C ATOM 1532 O ALA B 8 -5.156 8.325 4.403 1.00 0.00 O ATOM 1533 CB ALA B 8 -4.321 7.675 1.308 1.00 0.00 C ATOM 0 H ALA B 8 -1.914 8.068 1.536 1.00 0.00 H new ATOM 0 HA ALA B 8 -4.125 9.494 2.418 1.00 0.00 H new ATOM 0 HB1 ALA B 8 -5.408 7.647 1.389 1.00 0.00 H new ATOM 0 HB2 ALA B 8 -4.039 8.147 0.366 1.00 0.00 H new ATOM 0 HB3 ALA B 8 -3.929 6.658 1.336 1.00 0.00 H new ATOM 1539 N ALA B 9 -3.464 6.846 4.237 1.00 0.00 N ATOM 1540 CA ALA B 9 -3.772 6.176 5.494 1.00 0.00 C ATOM 1541 C ALA B 9 -3.815 7.172 6.648 1.00 0.00 C ATOM 1542 O ALA B 9 -4.726 7.144 7.474 1.00 0.00 O ATOM 1543 CB ALA B 9 -2.747 5.087 5.773 1.00 0.00 C ATOM 0 H ALA B 9 -2.660 6.461 3.741 1.00 0.00 H new ATOM 0 HA ALA B 9 -4.758 5.719 5.405 1.00 0.00 H new ATOM 0 HB1 ALA B 9 -2.988 4.594 6.715 1.00 0.00 H new ATOM 0 HB2 ALA B 9 -2.764 4.355 4.965 1.00 0.00 H new ATOM 0 HB3 ALA B 9 -1.754 5.531 5.839 1.00 0.00 H new ATOM 1549 N ASP B 10 -2.822 8.055 6.693 1.00 0.00 N ATOM 1550 CA ASP B 10 -2.741 9.067 7.740 1.00 0.00 C ATOM 1551 C ASP B 10 -3.929 10.023 7.656 1.00 0.00 C ATOM 1552 O ASP B 10 -4.480 10.438 8.676 1.00 0.00 O ATOM 1553 CB ASP B 10 -1.428 9.846 7.620 1.00 0.00 C ATOM 1554 CG ASP B 10 -1.221 10.832 8.756 1.00 0.00 C ATOM 1555 OD1 ASP B 10 -2.070 10.877 9.671 1.00 0.00 O ATOM 1556 OD2 ASP B 10 -0.204 11.557 8.731 1.00 0.00 O ATOM 0 H ASP B 10 -2.061 8.090 6.015 1.00 0.00 H new ATOM 0 HA ASP B 10 -2.768 8.566 8.708 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -0.595 9.143 7.599 1.00 0.00 H new ATOM 0 HB3 ASP B 10 -1.416 10.384 6.672 1.00 0.00 H new ATOM 1561 N TYR B 11 -4.316 10.367 6.431 1.00 0.00 N ATOM 1562 CA TYR B 11 -5.436 11.276 6.199 1.00 0.00 C ATOM 1563 C TYR B 11 -6.710 10.777 6.873 1.00 0.00 C ATOM 1564 O TYR B 11 -7.343 11.501 7.641 1.00 0.00 O ATOM 1565 CB TYR B 11 -5.681 11.435 4.697 1.00 0.00 C ATOM 1566 CG TYR B 11 -6.891 12.278 4.363 1.00 0.00 C ATOM 1567 CD1 TYR B 11 -6.984 13.599 4.787 1.00 0.00 C ATOM 1568 CD2 TYR B 11 -7.944 11.750 3.626 1.00 0.00 C ATOM 1569 CE1 TYR B 11 -8.091 14.369 4.484 1.00 0.00 C ATOM 1570 CE2 TYR B 11 -9.053 12.513 3.319 1.00 0.00 C ATOM 1571 CZ TYR B 11 -9.122 13.821 3.750 1.00 0.00 C ATOM 1572 OH TYR B 11 -10.227 14.585 3.446 1.00 0.00 O ATOM 0 H TYR B 11 -3.868 10.028 5.579 1.00 0.00 H new ATOM 0 HA TYR B 11 -5.175 12.241 6.634 1.00 0.00 H new ATOM 0 HB2 TYR B 11 -4.799 11.884 4.240 1.00 0.00 H new ATOM 0 HB3 TYR B 11 -5.803 10.448 4.252 1.00 0.00 H new ATOM 0 HD1 TYR B 11 -6.178 14.030 5.362 1.00 0.00 H new ATOM 0 HD2 TYR B 11 -7.894 10.726 3.288 1.00 0.00 H new ATOM 0 HE1 TYR B 11 -8.148 15.394 4.820 1.00 0.00 H new ATOM 0 HE2 TYR B 11 -9.862 12.088 2.744 1.00 0.00 H new ATOM 0 HH TYR B 11 -10.860 14.050 2.923 1.00 0.00 H new ATOM 1582 N LEU B 12 -7.087 9.539 6.572 1.00 0.00 N ATOM 1583 CA LEU B 12 -8.292 8.946 7.141 1.00 0.00 C ATOM 1584 C LEU B 12 -8.178 8.807 8.656 1.00 0.00 C ATOM 1585 O LEU B 12 -9.106 9.147 9.389 1.00 0.00 O ATOM 1586 CB LEU B 12 -8.563 7.583 6.499 1.00 0.00 C ATOM 1587 CG LEU B 12 -8.891 7.625 5.003 1.00 0.00 C ATOM 1588 CD1 LEU B 12 -9.029 6.216 4.445 1.00 0.00 C ATOM 1589 CD2 LEU B 12 -10.166 8.418 4.757 1.00 0.00 C ATOM 0 H LEU B 12 -6.575 8.926 5.937 1.00 0.00 H new ATOM 0 HA LEU B 12 -9.129 9.611 6.929 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -7.689 6.949 6.646 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -9.392 7.109 7.024 1.00 0.00 H new ATOM 0 HG LEU B 12 -8.069 8.122 4.488 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -9.262 6.267 3.381 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -8.093 5.676 4.586 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -9.831 5.695 4.967 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -10.383 8.437 3.689 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -10.995 7.948 5.287 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -10.036 9.438 5.119 1.00 0.00 H new ATOM 1601 N GLU B 13 -7.036 8.306 9.122 1.00 0.00 N ATOM 1602 CA GLU B 13 -6.809 8.128 10.554 1.00 0.00 C ATOM 1603 C GLU B 13 -6.756 9.475 11.267 1.00 0.00 C ATOM 1604 O GLU B 13 -6.529 10.496 10.586 1.00 0.00 O ATOM 1605 CB GLU B 13 -5.512 7.355 10.801 1.00 0.00 C ATOM 1606 CG GLU B 13 -5.525 5.946 10.234 1.00 0.00 C ATOM 1607 CD GLU B 13 -4.235 5.197 10.503 1.00 0.00 C ATOM 1608 OE1 GLU B 13 -3.892 5.012 11.689 1.00 0.00 O ATOM 1609 OE2 GLU B 13 -3.567 4.794 9.526 1.00 0.00 O ATOM 1610 OXT GLU B 13 -6.945 9.497 12.502 1.00 0.00 O ATOM 0 H GLU B 13 -6.256 8.017 8.531 1.00 0.00 H new ATOM 0 HA GLU B 13 -7.643 7.554 10.957 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -4.681 7.907 10.361 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -5.328 7.304 11.874 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -6.359 5.392 10.666 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.696 5.993 9.159 1.00 0.00 H new