USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 316 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 Single : A 17 HIS :FLIP no HE2:sc= -3.47 F(o=-5.9!,f=-3.5) USER MOD Single : A 18 GLN : amide:sc=-0.00861 X(o=-0.0086,f=0) USER MOD Single : A 20 MET CE :methyl 162:sc= -2.22 (180deg=-3.49) USER MOD Single : A 22 ASN : amide:sc= -0.107 K(o=-0.11,f=-1.7!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 CYS SG : rot 135:sc= 0.337 USER MOD Single : A 34 GLN : amide:sc= -0.939 K(o=-0.94,f=-3.5!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.0113 X(o=-0.011,f=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 HIS : no HD1:sc= 0 X(o=0,f=-0.0087) USER MOD Single : A 45 GLN :FLIP amide:sc= -0.645 F(o=-2.9,f=-0.64) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 85:sc= 0.0515 USER MOD ----------------------------------------------------------------- ATOM 153 N GLU A 14 5.838 -4.006 -11.172 1.00 0.00 N ATOM 154 CA GLU A 14 5.311 -5.297 -10.764 1.00 0.00 C ATOM 155 C GLU A 14 6.155 -5.880 -9.629 1.00 0.00 C ATOM 156 O GLU A 14 5.639 -6.163 -8.549 1.00 0.00 O ATOM 157 CB GLU A 14 5.246 -6.262 -11.950 1.00 0.00 C ATOM 158 CG GLU A 14 4.217 -7.367 -11.701 1.00 0.00 C ATOM 159 CD GLU A 14 3.238 -7.479 -12.871 1.00 0.00 C ATOM 160 OE1 GLU A 14 3.571 -8.220 -13.821 1.00 0.00 O ATOM 161 OE2 GLU A 14 2.178 -6.821 -12.789 1.00 0.00 O ATOM 0 HA GLU A 14 4.294 -5.154 -10.398 1.00 0.00 H new ATOM 0 HB2 GLU A 14 4.985 -5.714 -12.855 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.228 -6.705 -12.117 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.728 -8.319 -11.558 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.669 -7.158 -10.782 1.00 0.00 H new ATOM 168 N LEU A 15 7.439 -6.043 -9.912 1.00 0.00 N ATOM 169 CA LEU A 15 8.360 -6.587 -8.928 1.00 0.00 C ATOM 170 C LEU A 15 8.128 -5.897 -7.582 1.00 0.00 C ATOM 171 O LEU A 15 7.706 -6.534 -6.619 1.00 0.00 O ATOM 172 CB LEU A 15 9.801 -6.487 -9.430 1.00 0.00 C ATOM 173 CG LEU A 15 10.615 -7.782 -9.396 1.00 0.00 C ATOM 174 CD1 LEU A 15 10.251 -8.689 -10.573 1.00 0.00 C ATOM 175 CD2 LEU A 15 12.115 -7.486 -9.343 1.00 0.00 C ATOM 0 H LEU A 15 7.864 -5.808 -10.809 1.00 0.00 H new ATOM 0 HA LEU A 15 8.173 -7.650 -8.778 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.783 -6.120 -10.456 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.322 -5.738 -8.833 1.00 0.00 H new ATOM 0 HG LEU A 15 10.361 -8.321 -8.483 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.844 -9.603 -10.525 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.192 -8.941 -10.524 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.458 -8.171 -11.509 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.670 -8.424 -9.320 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.405 -6.915 -10.225 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.340 -6.908 -8.447 1.00 0.00 H new ATOM 187 N ARG A 16 8.413 -4.603 -7.560 1.00 0.00 N ATOM 188 CA ARG A 16 8.241 -3.820 -6.349 1.00 0.00 C ATOM 189 C ARG A 16 6.913 -4.171 -5.674 1.00 0.00 C ATOM 190 O ARG A 16 6.887 -4.535 -4.499 1.00 0.00 O ATOM 191 CB ARG A 16 8.270 -2.321 -6.653 1.00 0.00 C ATOM 192 CG ARG A 16 9.040 -1.557 -5.575 1.00 0.00 C ATOM 193 CD ARG A 16 8.209 -0.394 -5.027 1.00 0.00 C ATOM 194 NE ARG A 16 8.731 0.890 -5.547 1.00 0.00 N ATOM 195 CZ ARG A 16 9.898 1.432 -5.173 1.00 0.00 C ATOM 196 NH1 ARG A 16 10.671 0.806 -4.275 1.00 0.00 N ATOM 197 NH2 ARG A 16 10.292 2.601 -5.697 1.00 0.00 N ATOM 0 H ARG A 16 8.762 -4.078 -8.362 1.00 0.00 H new ATOM 0 HA ARG A 16 9.067 -4.059 -5.680 1.00 0.00 H new ATOM 0 HB2 ARG A 16 8.734 -2.152 -7.625 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.251 -1.940 -6.716 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.304 -2.234 -4.763 1.00 0.00 H new ATOM 0 HG3 ARG A 16 9.974 -1.178 -5.990 1.00 0.00 H new ATOM 0 HD2 ARG A 16 7.165 -0.515 -5.315 1.00 0.00 H new ATOM 0 HD3 ARG A 16 8.241 -0.395 -3.937 1.00 0.00 H new ATOM 0 HE ARG A 16 8.168 1.393 -6.232 1.00 0.00 H new ATOM 0 HH11 ARG A 16 10.371 -0.083 -3.876 1.00 0.00 H new ATOM 0 HH12 ARG A 16 11.559 1.219 -3.991 1.00 0.00 H new ATOM 0 HH21 ARG A 16 9.704 3.078 -6.380 1.00 0.00 H new ATOM 0 HH22 ARG A 16 11.180 3.014 -5.413 1.00 0.00 H new ATOM 211 N HIS A 17 5.843 -4.049 -6.446 1.00 0.00 N ATOM 212 CA HIS A 17 4.516 -4.348 -5.938 1.00 0.00 C ATOM 213 C HIS A 17 4.555 -5.651 -5.137 1.00 0.00 C ATOM 214 O HIS A 17 4.330 -5.648 -3.928 1.00 0.00 O ATOM 215 CB HIS A 17 3.493 -4.382 -7.075 1.00 0.00 C ATOM 216 CG HIS A 17 3.138 -3.020 -7.622 1.00 0.00 C ATOM 217 ND1 HIS A 17 3.204 -1.784 -7.049 1.00 0.00 N flip ATOM 218 CD2 HIS A 17 2.651 -2.831 -8.904 1.00 0.00 C flip ATOM 219 CE1 HIS A 17 2.781 -0.888 -7.933 1.00 0.00 C flip ATOM 220 NE2 HIS A 17 2.438 -1.535 -9.083 1.00 0.00 N flip ATOM 0 H HIS A 17 5.869 -3.747 -7.420 1.00 0.00 H new ATOM 0 HA HIS A 17 4.195 -3.555 -5.262 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.886 -4.997 -7.885 1.00 0.00 H new ATOM 0 HB3 HIS A 17 2.584 -4.867 -6.718 1.00 0.00 H new ATOM 0 HD1 HIS A 17 3.524 -1.582 -6.102 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.475 -3.607 -9.634 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.719 0.178 -7.768 1.00 0.00 H new ATOM 228 N GLN A 18 4.842 -6.734 -5.844 1.00 0.00 N ATOM 229 CA GLN A 18 4.913 -8.042 -5.214 1.00 0.00 C ATOM 230 C GLN A 18 5.724 -7.964 -3.919 1.00 0.00 C ATOM 231 O GLN A 18 5.210 -8.262 -2.842 1.00 0.00 O ATOM 232 CB GLN A 18 5.506 -9.079 -6.170 1.00 0.00 C ATOM 233 CG GLN A 18 4.652 -10.348 -6.201 1.00 0.00 C ATOM 234 CD GLN A 18 5.326 -11.482 -5.427 1.00 0.00 C ATOM 235 OE1 GLN A 18 5.514 -11.421 -4.223 1.00 0.00 O ATOM 236 NE2 GLN A 18 5.678 -12.518 -6.183 1.00 0.00 N ATOM 0 H GLN A 18 5.028 -6.733 -6.847 1.00 0.00 H new ATOM 0 HA GLN A 18 3.900 -8.360 -4.967 1.00 0.00 H new ATOM 0 HB2 GLN A 18 5.574 -8.657 -7.173 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.521 -9.327 -5.859 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.672 -10.142 -5.771 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.488 -10.655 -7.234 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.491 -12.505 -7.186 1.00 0.00 H new ATOM 0 HE22 GLN A 18 6.135 -13.326 -5.760 1.00 0.00 H new ATOM 245 N VAL A 19 6.978 -7.561 -4.066 1.00 0.00 N ATOM 246 CA VAL A 19 7.864 -7.440 -2.921 1.00 0.00 C ATOM 247 C VAL A 19 7.099 -6.814 -1.753 1.00 0.00 C ATOM 248 O VAL A 19 6.948 -7.434 -0.702 1.00 0.00 O ATOM 249 CB VAL A 19 9.115 -6.649 -3.309 1.00 0.00 C ATOM 250 CG1 VAL A 19 9.999 -6.387 -2.088 1.00 0.00 C ATOM 251 CG2 VAL A 19 9.898 -7.367 -4.409 1.00 0.00 C ATOM 0 H VAL A 19 7.401 -7.314 -4.961 1.00 0.00 H new ATOM 0 HA VAL A 19 8.205 -8.423 -2.596 1.00 0.00 H new ATOM 0 HB VAL A 19 8.793 -5.685 -3.702 1.00 0.00 H new ATOM 0 HG11 VAL A 19 10.881 -5.823 -2.392 1.00 0.00 H new ATOM 0 HG12 VAL A 19 9.439 -5.814 -1.349 1.00 0.00 H new ATOM 0 HG13 VAL A 19 10.308 -7.337 -1.652 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.782 -6.784 -4.666 1.00 0.00 H new ATOM 0 HG22 VAL A 19 10.203 -8.352 -4.055 1.00 0.00 H new ATOM 0 HG23 VAL A 19 9.267 -7.478 -5.291 1.00 0.00 H new ATOM 261 N MET A 20 6.636 -5.592 -1.977 1.00 0.00 N ATOM 262 CA MET A 20 5.891 -4.876 -0.957 1.00 0.00 C ATOM 263 C MET A 20 4.834 -5.777 -0.315 1.00 0.00 C ATOM 264 O MET A 20 4.816 -5.949 0.902 1.00 0.00 O ATOM 265 CB MET A 20 5.211 -3.656 -1.583 1.00 0.00 C ATOM 266 CG MET A 20 5.961 -2.370 -1.232 1.00 0.00 C ATOM 267 SD MET A 20 5.911 -1.239 -2.612 1.00 0.00 S ATOM 268 CE MET A 20 4.340 -0.448 -2.307 1.00 0.00 C ATOM 0 H MET A 20 6.763 -5.081 -2.850 1.00 0.00 H new ATOM 0 HA MET A 20 6.588 -4.557 -0.182 1.00 0.00 H new ATOM 0 HB2 MET A 20 5.171 -3.774 -2.666 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.182 -3.588 -1.231 1.00 0.00 H new ATOM 0 HG2 MET A 20 5.512 -1.906 -0.354 1.00 0.00 H new ATOM 0 HG3 MET A 20 6.995 -2.600 -0.977 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.289 0.487 -2.866 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.533 -1.107 -2.627 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.238 -0.240 -1.242 1.00 0.00 H new ATOM 278 N ILE A 21 3.979 -6.328 -1.164 1.00 0.00 N ATOM 279 CA ILE A 21 2.921 -7.207 -0.695 1.00 0.00 C ATOM 280 C ILE A 21 3.493 -8.180 0.339 1.00 0.00 C ATOM 281 O ILE A 21 3.063 -8.189 1.491 1.00 0.00 O ATOM 282 CB ILE A 21 2.236 -7.898 -1.876 1.00 0.00 C ATOM 283 CG1 ILE A 21 1.553 -6.877 -2.788 1.00 0.00 C ATOM 284 CG2 ILE A 21 1.262 -8.975 -1.392 1.00 0.00 C ATOM 285 CD1 ILE A 21 0.973 -7.554 -4.031 1.00 0.00 C ATOM 0 H ILE A 21 3.997 -6.183 -2.173 1.00 0.00 H new ATOM 0 HA ILE A 21 2.141 -6.632 -0.195 1.00 0.00 H new ATOM 0 HB ILE A 21 3.002 -8.399 -2.469 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.758 -6.370 -2.241 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.271 -6.113 -3.087 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.789 -9.450 -2.251 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.805 -9.724 -0.816 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.498 -8.518 -0.763 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.493 -6.806 -4.662 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.774 -8.039 -4.588 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.238 -8.300 -3.729 1.00 0.00 H new ATOM 297 N ASN A 22 4.453 -8.975 -0.111 1.00 0.00 N ATOM 298 CA ASN A 22 5.087 -9.948 0.761 1.00 0.00 C ATOM 299 C ASN A 22 5.545 -9.255 2.045 1.00 0.00 C ATOM 300 O ASN A 22 5.208 -9.691 3.145 1.00 0.00 O ATOM 301 CB ASN A 22 6.317 -10.566 0.093 1.00 0.00 C ATOM 302 CG ASN A 22 6.507 -12.020 0.531 1.00 0.00 C ATOM 303 OD1 ASN A 22 5.829 -12.524 1.411 1.00 0.00 O ATOM 304 ND2 ASN A 22 7.466 -12.663 -0.130 1.00 0.00 N ATOM 0 H ASN A 22 4.807 -8.965 -1.068 1.00 0.00 H new ATOM 0 HA ASN A 22 4.360 -10.732 0.976 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.208 -10.520 -0.991 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.204 -9.987 0.349 1.00 0.00 H new ATOM 0 HD21 ASN A 22 7.671 -13.638 0.089 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.996 -12.181 -0.856 1.00 0.00 H new ATOM 311 N GLN A 23 6.307 -8.186 1.863 1.00 0.00 N ATOM 312 CA GLN A 23 6.815 -7.428 2.994 1.00 0.00 C ATOM 313 C GLN A 23 5.684 -7.121 3.978 1.00 0.00 C ATOM 314 O GLN A 23 5.649 -7.669 5.079 1.00 0.00 O ATOM 315 CB GLN A 23 7.500 -6.141 2.528 1.00 0.00 C ATOM 316 CG GLN A 23 8.955 -6.406 2.135 1.00 0.00 C ATOM 317 CD GLN A 23 9.814 -5.156 2.338 1.00 0.00 C ATOM 318 OE1 GLN A 23 10.469 -4.980 3.352 1.00 0.00 O ATOM 319 NE2 GLN A 23 9.774 -4.301 1.320 1.00 0.00 N ATOM 0 H GLN A 23 6.585 -7.827 0.950 1.00 0.00 H new ATOM 0 HA GLN A 23 7.562 -8.034 3.506 1.00 0.00 H new ATOM 0 HB2 GLN A 23 6.960 -5.725 1.678 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.464 -5.397 3.324 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.353 -7.226 2.732 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.003 -6.719 1.092 1.00 0.00 H new ATOM 0 HE21 GLN A 23 9.204 -4.510 0.500 1.00 0.00 H new ATOM 0 HE22 GLN A 23 10.313 -3.436 1.359 1.00 0.00 H new ATOM 328 N PHE A 24 4.788 -6.247 3.546 1.00 0.00 N ATOM 329 CA PHE A 24 3.659 -5.861 4.376 1.00 0.00 C ATOM 330 C PHE A 24 3.049 -7.079 5.073 1.00 0.00 C ATOM 331 O PHE A 24 2.833 -7.062 6.284 1.00 0.00 O ATOM 332 CB PHE A 24 2.612 -5.243 3.447 1.00 0.00 C ATOM 333 CG PHE A 24 1.379 -4.700 4.173 1.00 0.00 C ATOM 334 CD1 PHE A 24 0.515 -5.557 4.779 1.00 0.00 C ATOM 335 CD2 PHE A 24 1.147 -3.361 4.212 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.629 -5.054 5.453 1.00 0.00 C ATOM 337 CE2 PHE A 24 0.003 -2.857 4.885 1.00 0.00 C ATOM 338 CZ PHE A 24 -0.861 -3.714 5.492 1.00 0.00 C ATOM 0 H PHE A 24 4.820 -5.795 2.632 1.00 0.00 H new ATOM 0 HA PHE A 24 3.985 -5.161 5.145 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.075 -4.433 2.883 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.294 -5.994 2.724 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.699 -6.621 4.748 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.833 -2.680 3.731 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.315 -5.735 5.935 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.181 -1.793 4.915 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.731 -3.331 6.005 1.00 0.00 H new ATOM 348 N VAL A 25 2.789 -8.107 4.279 1.00 0.00 N ATOM 349 CA VAL A 25 2.209 -9.331 4.804 1.00 0.00 C ATOM 350 C VAL A 25 3.119 -9.893 5.898 1.00 0.00 C ATOM 351 O VAL A 25 2.638 -10.405 6.908 1.00 0.00 O ATOM 352 CB VAL A 25 1.959 -10.322 3.666 1.00 0.00 C ATOM 353 CG1 VAL A 25 1.321 -11.610 4.191 1.00 0.00 C ATOM 354 CG2 VAL A 25 1.100 -9.692 2.568 1.00 0.00 C ATOM 0 H VAL A 25 2.970 -8.117 3.275 1.00 0.00 H new ATOM 0 HA VAL A 25 1.240 -9.130 5.260 1.00 0.00 H new ATOM 0 HB VAL A 25 2.924 -10.580 3.229 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.154 -12.297 3.362 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.986 -12.075 4.919 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.368 -11.377 4.667 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.938 -10.418 1.771 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.139 -9.391 2.986 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.610 -8.818 2.164 1.00 0.00 H new ATOM 364 N LEU A 26 4.417 -9.778 5.660 1.00 0.00 N ATOM 365 CA LEU A 26 5.399 -10.268 6.613 1.00 0.00 C ATOM 366 C LEU A 26 5.437 -9.335 7.825 1.00 0.00 C ATOM 367 O LEU A 26 5.483 -9.795 8.965 1.00 0.00 O ATOM 368 CB LEU A 26 6.758 -10.452 5.935 1.00 0.00 C ATOM 369 CG LEU A 26 7.020 -11.827 5.318 1.00 0.00 C ATOM 370 CD1 LEU A 26 8.330 -11.834 4.528 1.00 0.00 C ATOM 371 CD2 LEU A 26 6.989 -12.922 6.386 1.00 0.00 C ATOM 0 H LEU A 26 4.812 -9.353 4.821 1.00 0.00 H new ATOM 0 HA LEU A 26 5.115 -11.255 6.979 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.856 -9.700 5.152 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.538 -10.251 6.669 1.00 0.00 H new ATOM 0 HG LEU A 26 6.218 -12.042 4.612 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.492 -12.823 4.100 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.276 -11.097 3.727 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.157 -11.587 5.193 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.178 -13.889 5.921 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.757 -12.723 7.134 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.010 -12.935 6.865 1.00 0.00 H new ATOM 383 N ALA A 27 5.417 -8.042 7.537 1.00 0.00 N ATOM 384 CA ALA A 27 5.449 -7.041 8.590 1.00 0.00 C ATOM 385 C ALA A 27 4.289 -7.286 9.556 1.00 0.00 C ATOM 386 O ALA A 27 4.485 -7.326 10.770 1.00 0.00 O ATOM 387 CB ALA A 27 5.404 -5.644 7.967 1.00 0.00 C ATOM 0 H ALA A 27 5.379 -7.664 6.590 1.00 0.00 H new ATOM 0 HA ALA A 27 6.374 -7.114 9.161 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.428 -4.893 8.756 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.265 -5.510 7.312 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.487 -5.533 7.388 1.00 0.00 H new ATOM 393 N ALA A 28 3.105 -7.443 8.982 1.00 0.00 N ATOM 394 CA ALA A 28 1.913 -7.683 9.777 1.00 0.00 C ATOM 395 C ALA A 28 1.746 -9.188 9.996 1.00 0.00 C ATOM 396 O ALA A 28 2.058 -9.701 11.069 1.00 0.00 O ATOM 397 CB ALA A 28 0.702 -7.056 9.084 1.00 0.00 C ATOM 0 H ALA A 28 2.946 -7.409 7.975 1.00 0.00 H new ATOM 0 HA ALA A 28 2.005 -7.216 10.757 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.192 -7.236 9.681 1.00 0.00 H new ATOM 0 HB2 ALA A 28 0.858 -5.982 8.979 1.00 0.00 H new ATOM 0 HB3 ALA A 28 0.576 -7.502 8.097 1.00 0.00 H new ATOM 403 N GLY A 29 1.253 -9.853 8.961 1.00 0.00 N ATOM 404 CA GLY A 29 1.040 -11.289 9.027 1.00 0.00 C ATOM 405 C GLY A 29 -0.402 -11.647 8.660 1.00 0.00 C ATOM 406 O GLY A 29 -1.011 -12.508 9.293 1.00 0.00 O ATOM 0 H GLY A 29 0.995 -9.424 8.072 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.728 -11.794 8.349 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.263 -11.648 10.032 1.00 0.00 H new ATOM 410 N CYS A 30 -0.905 -10.968 7.640 1.00 0.00 N ATOM 411 CA CYS A 30 -2.263 -11.204 7.181 1.00 0.00 C ATOM 412 C CYS A 30 -2.197 -11.953 5.849 1.00 0.00 C ATOM 413 O CYS A 30 -1.135 -12.429 5.452 1.00 0.00 O ATOM 414 CB CYS A 30 -3.055 -9.900 7.064 1.00 0.00 C ATOM 415 SG CYS A 30 -4.199 -9.733 8.482 1.00 0.00 S ATOM 0 H CYS A 30 -0.396 -10.254 7.118 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.796 -11.812 7.912 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.372 -9.051 7.036 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.617 -9.889 6.130 1.00 0.00 H new ATOM 0 HG CYS A 30 -4.132 -8.523 8.954 1.00 0.00 H new ATOM 421 N ALA A 31 -3.347 -12.035 5.195 1.00 0.00 N ATOM 422 CA ALA A 31 -3.433 -12.718 3.915 1.00 0.00 C ATOM 423 C ALA A 31 -2.594 -11.964 2.882 1.00 0.00 C ATOM 424 O ALA A 31 -2.636 -10.736 2.820 1.00 0.00 O ATOM 425 CB ALA A 31 -4.900 -12.840 3.499 1.00 0.00 C ATOM 0 H ALA A 31 -4.227 -11.640 5.528 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.031 -13.728 3.991 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.965 -13.352 2.539 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.445 -13.409 4.252 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.337 -11.845 3.410 1.00 0.00 H new ATOM 431 N ALA A 32 -1.853 -12.730 2.095 1.00 0.00 N ATOM 432 CA ALA A 32 -1.006 -12.149 1.067 1.00 0.00 C ATOM 433 C ALA A 32 -1.848 -11.235 0.175 1.00 0.00 C ATOM 434 O ALA A 32 -1.584 -10.037 0.081 1.00 0.00 O ATOM 435 CB ALA A 32 -0.322 -13.267 0.277 1.00 0.00 C ATOM 0 H ALA A 32 -1.822 -13.748 2.148 1.00 0.00 H new ATOM 0 HA ALA A 32 -0.221 -11.540 1.515 1.00 0.00 H new ATOM 0 HB1 ALA A 32 0.313 -12.831 -0.494 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.287 -13.869 0.951 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.078 -13.898 -0.190 1.00 0.00 H new ATOM 441 N ASP A 33 -2.845 -11.835 -0.459 1.00 0.00 N ATOM 442 CA ASP A 33 -3.728 -11.090 -1.340 1.00 0.00 C ATOM 443 C ASP A 33 -4.094 -9.758 -0.682 1.00 0.00 C ATOM 444 O ASP A 33 -3.988 -8.704 -1.306 1.00 0.00 O ATOM 445 CB ASP A 33 -5.024 -11.860 -1.601 1.00 0.00 C ATOM 446 CG ASP A 33 -4.963 -12.855 -2.762 1.00 0.00 C ATOM 447 OD1 ASP A 33 -4.123 -12.629 -3.659 1.00 0.00 O ATOM 448 OD2 ASP A 33 -5.759 -13.818 -2.727 1.00 0.00 O ATOM 0 H ASP A 33 -3.061 -12.829 -0.380 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.206 -10.931 -2.284 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -5.297 -12.399 -0.694 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.821 -11.143 -1.798 1.00 0.00 H new ATOM 453 N GLN A 34 -4.516 -9.850 0.570 1.00 0.00 N ATOM 454 CA GLN A 34 -4.898 -8.665 1.320 1.00 0.00 C ATOM 455 C GLN A 34 -3.953 -7.506 0.997 1.00 0.00 C ATOM 456 O GLN A 34 -4.388 -6.462 0.514 1.00 0.00 O ATOM 457 CB GLN A 34 -4.923 -8.951 2.822 1.00 0.00 C ATOM 458 CG GLN A 34 -6.284 -8.601 3.425 1.00 0.00 C ATOM 459 CD GLN A 34 -7.390 -9.472 2.825 1.00 0.00 C ATOM 460 OE1 GLN A 34 -7.806 -9.298 1.691 1.00 0.00 O ATOM 461 NE2 GLN A 34 -7.841 -10.415 3.647 1.00 0.00 N ATOM 0 H GLN A 34 -4.602 -10.727 1.084 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.907 -8.379 1.022 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -4.703 -10.004 2.999 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -4.142 -8.375 3.318 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -6.253 -8.739 4.506 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -6.506 -7.549 3.244 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -7.448 -10.505 4.584 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -8.580 -11.048 3.341 1.00 0.00 H new ATOM 470 N ALA A 35 -2.678 -7.728 1.279 1.00 0.00 N ATOM 471 CA ALA A 35 -1.667 -6.715 1.025 1.00 0.00 C ATOM 472 C ALA A 35 -1.971 -6.021 -0.304 1.00 0.00 C ATOM 473 O ALA A 35 -2.123 -4.801 -0.351 1.00 0.00 O ATOM 474 CB ALA A 35 -0.281 -7.361 1.042 1.00 0.00 C ATOM 0 H ALA A 35 -2.321 -8.595 1.681 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.681 -5.954 1.805 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.477 -6.601 0.851 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.103 -7.815 2.017 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.228 -8.128 0.270 1.00 0.00 H new ATOM 480 N LYS A 36 -2.049 -6.827 -1.353 1.00 0.00 N ATOM 481 CA LYS A 36 -2.331 -6.305 -2.679 1.00 0.00 C ATOM 482 C LYS A 36 -3.427 -5.243 -2.582 1.00 0.00 C ATOM 483 O LYS A 36 -3.205 -4.083 -2.926 1.00 0.00 O ATOM 484 CB LYS A 36 -2.663 -7.445 -3.644 1.00 0.00 C ATOM 485 CG LYS A 36 -2.572 -6.978 -5.098 1.00 0.00 C ATOM 486 CD LYS A 36 -2.736 -8.153 -6.063 1.00 0.00 C ATOM 487 CE LYS A 36 -1.624 -8.159 -7.114 1.00 0.00 C ATOM 488 NZ LYS A 36 -2.187 -8.388 -8.463 1.00 0.00 N ATOM 0 H LYS A 36 -1.922 -7.838 -1.311 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.448 -5.816 -3.091 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -1.976 -8.275 -3.482 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.667 -7.818 -3.440 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.343 -6.232 -5.293 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -1.610 -6.494 -5.269 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -2.720 -9.090 -5.507 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -3.706 -8.091 -6.556 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -1.090 -7.209 -7.093 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -0.898 -8.938 -6.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -1.419 -8.389 -9.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -2.676 -9.306 -8.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -2.862 -7.630 -8.691 1.00 0.00 H new ATOM 502 N GLN A 37 -4.587 -5.677 -2.111 1.00 0.00 N ATOM 503 CA GLN A 37 -5.719 -4.777 -1.964 1.00 0.00 C ATOM 504 C GLN A 37 -5.329 -3.569 -1.109 1.00 0.00 C ATOM 505 O GLN A 37 -5.245 -2.450 -1.611 1.00 0.00 O ATOM 506 CB GLN A 37 -6.924 -5.505 -1.367 1.00 0.00 C ATOM 507 CG GLN A 37 -7.107 -6.882 -2.010 1.00 0.00 C ATOM 508 CD GLN A 37 -8.531 -7.054 -2.542 1.00 0.00 C ATOM 509 OE1 GLN A 37 -9.506 -6.996 -1.811 1.00 0.00 O ATOM 510 NE2 GLN A 37 -8.596 -7.268 -3.853 1.00 0.00 N ATOM 0 H GLN A 37 -4.768 -6.640 -1.826 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.005 -4.420 -2.953 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -6.789 -5.617 -0.291 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -7.824 -4.908 -1.515 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.393 -7.005 -2.825 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -6.892 -7.661 -1.278 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.740 -7.305 -4.407 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -9.502 -7.395 -4.305 1.00 0.00 H new ATOM 519 N LEU A 38 -5.102 -3.838 0.168 1.00 0.00 N ATOM 520 CA LEU A 38 -4.723 -2.787 1.098 1.00 0.00 C ATOM 521 C LEU A 38 -3.741 -1.835 0.412 1.00 0.00 C ATOM 522 O LEU A 38 -4.037 -0.654 0.235 1.00 0.00 O ATOM 523 CB LEU A 38 -4.189 -3.389 2.399 1.00 0.00 C ATOM 524 CG LEU A 38 -5.179 -3.459 3.563 1.00 0.00 C ATOM 525 CD1 LEU A 38 -6.432 -4.245 3.170 1.00 0.00 C ATOM 526 CD2 LEU A 38 -4.513 -4.029 4.816 1.00 0.00 C ATOM 0 H LEU A 38 -5.173 -4.768 0.581 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.594 -2.197 1.382 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.833 -4.398 2.190 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.325 -2.806 2.718 1.00 0.00 H new ATOM 0 HG LEU A 38 -5.498 -2.444 3.802 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -7.120 -4.280 4.015 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -6.919 -3.756 2.326 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.151 -5.260 2.888 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.239 -4.068 5.628 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -4.147 -5.034 4.608 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -3.678 -3.392 5.106 1.00 0.00 H new ATOM 538 N LEU A 39 -2.593 -2.384 0.044 1.00 0.00 N ATOM 539 CA LEU A 39 -1.566 -1.598 -0.618 1.00 0.00 C ATOM 540 C LEU A 39 -2.214 -0.717 -1.687 1.00 0.00 C ATOM 541 O LEU A 39 -2.213 0.508 -1.571 1.00 0.00 O ATOM 542 CB LEU A 39 -0.460 -2.508 -1.158 1.00 0.00 C ATOM 543 CG LEU A 39 0.618 -2.922 -0.155 1.00 0.00 C ATOM 544 CD1 LEU A 39 1.273 -4.241 -0.567 1.00 0.00 C ATOM 545 CD2 LEU A 39 1.647 -1.806 0.036 1.00 0.00 C ATOM 0 H LEU A 39 -2.351 -3.364 0.192 1.00 0.00 H new ATOM 0 HA LEU A 39 -1.079 -0.931 0.093 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -0.922 -3.411 -1.557 1.00 0.00 H new ATOM 0 HB3 LEU A 39 0.024 -2.002 -1.993 1.00 0.00 H new ATOM 0 HG LEU A 39 0.140 -3.088 0.811 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.036 -4.512 0.163 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.517 -5.025 -0.610 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.734 -4.127 -1.548 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.402 -2.126 0.754 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.125 -1.584 -0.918 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.148 -0.911 0.409 1.00 0.00 H new ATOM 557 N GLN A 40 -2.752 -1.374 -2.704 1.00 0.00 N ATOM 558 CA GLN A 40 -3.403 -0.666 -3.793 1.00 0.00 C ATOM 559 C GLN A 40 -4.347 0.404 -3.241 1.00 0.00 C ATOM 560 O GLN A 40 -4.230 1.579 -3.586 1.00 0.00 O ATOM 561 CB GLN A 40 -4.150 -1.636 -4.710 1.00 0.00 C ATOM 562 CG GLN A 40 -3.830 -1.358 -6.180 1.00 0.00 C ATOM 563 CD GLN A 40 -4.991 -1.780 -7.083 1.00 0.00 C ATOM 564 OE1 GLN A 40 -4.942 -2.786 -7.772 1.00 0.00 O ATOM 565 NE2 GLN A 40 -6.035 -0.957 -7.042 1.00 0.00 N ATOM 0 H GLN A 40 -2.750 -2.390 -2.797 1.00 0.00 H new ATOM 0 HA GLN A 40 -2.635 -0.173 -4.390 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -3.875 -2.661 -4.462 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -5.223 -1.545 -4.544 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.625 -0.296 -6.317 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -2.927 -1.896 -6.467 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -6.011 -0.132 -6.443 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -6.860 -1.151 -7.609 1.00 0.00 H new ATOM 574 N ALA A 41 -5.263 -0.041 -2.393 1.00 0.00 N ATOM 575 CA ALA A 41 -6.227 0.863 -1.790 1.00 0.00 C ATOM 576 C ALA A 41 -5.484 2.023 -1.123 1.00 0.00 C ATOM 577 O ALA A 41 -6.058 3.089 -0.906 1.00 0.00 O ATOM 578 CB ALA A 41 -7.106 0.090 -0.804 1.00 0.00 C ATOM 0 H ALA A 41 -5.358 -1.016 -2.109 1.00 0.00 H new ATOM 0 HA ALA A 41 -6.884 1.285 -2.550 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -7.829 0.769 -0.352 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.634 -0.704 -1.332 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.481 -0.346 -0.025 1.00 0.00 H new ATOM 584 N ALA A 42 -4.219 1.775 -0.817 1.00 0.00 N ATOM 585 CA ALA A 42 -3.392 2.786 -0.179 1.00 0.00 C ATOM 586 C ALA A 42 -2.372 3.315 -1.189 1.00 0.00 C ATOM 587 O ALA A 42 -1.291 3.762 -0.809 1.00 0.00 O ATOM 588 CB ALA A 42 -2.727 2.191 1.064 1.00 0.00 C ATOM 0 H ALA A 42 -3.747 0.889 -0.999 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.000 3.629 0.148 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.107 2.949 1.543 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.494 1.856 1.762 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.106 1.344 0.774 1.00 0.00 H new ATOM 594 N HIS A 43 -2.753 3.248 -2.457 1.00 0.00 N ATOM 595 CA HIS A 43 -1.884 3.715 -3.524 1.00 0.00 C ATOM 596 C HIS A 43 -0.518 3.038 -3.408 1.00 0.00 C ATOM 597 O HIS A 43 0.482 3.559 -3.901 1.00 0.00 O ATOM 598 CB HIS A 43 -1.791 5.243 -3.520 1.00 0.00 C ATOM 599 CG HIS A 43 -3.113 5.938 -3.299 1.00 0.00 C ATOM 600 ND1 HIS A 43 -3.345 6.787 -2.230 1.00 0.00 N ATOM 601 CD2 HIS A 43 -4.271 5.902 -4.020 1.00 0.00 C ATOM 602 CE1 HIS A 43 -4.589 7.235 -2.314 1.00 0.00 C ATOM 603 NE2 HIS A 43 -5.161 6.685 -3.424 1.00 0.00 N ATOM 0 H HIS A 43 -3.651 2.878 -2.769 1.00 0.00 H new ATOM 0 HA HIS A 43 -2.307 3.437 -4.489 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -1.095 5.552 -2.740 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -1.373 5.574 -4.471 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -4.435 5.333 -4.923 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -5.066 7.916 -1.625 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -6.116 6.849 -3.743 1.00 0.00 H new ATOM 611 N TRP A 44 -0.518 1.886 -2.754 1.00 0.00 N ATOM 612 CA TRP A 44 0.710 1.131 -2.567 1.00 0.00 C ATOM 613 C TRP A 44 1.580 1.887 -1.560 1.00 0.00 C ATOM 614 O TRP A 44 2.806 1.793 -1.602 1.00 0.00 O ATOM 615 CB TRP A 44 1.414 0.889 -3.903 1.00 0.00 C ATOM 616 CG TRP A 44 0.560 0.141 -4.930 1.00 0.00 C ATOM 617 CD1 TRP A 44 -0.404 0.636 -5.718 1.00 0.00 C ATOM 618 CD2 TRP A 44 0.634 -1.264 -5.249 1.00 0.00 C ATOM 619 NE1 TRP A 44 -0.954 -0.344 -6.519 1.00 0.00 N ATOM 620 CE2 TRP A 44 -0.303 -1.536 -6.224 1.00 0.00 C ATOM 621 CE3 TRP A 44 1.466 -2.272 -4.730 1.00 0.00 C ATOM 622 CZ2 TRP A 44 -0.498 -2.812 -6.766 1.00 0.00 C ATOM 623 CZ3 TRP A 44 1.259 -3.542 -5.282 1.00 0.00 C ATOM 624 CH2 TRP A 44 0.319 -3.833 -6.264 1.00 0.00 C ATOM 0 H TRP A 44 -1.349 1.457 -2.347 1.00 0.00 H new ATOM 0 HA TRP A 44 0.497 0.139 -2.168 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.712 1.849 -4.324 1.00 0.00 H new ATOM 0 HB3 TRP A 44 2.327 0.322 -3.723 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -0.712 1.671 -5.725 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -1.701 -0.217 -7.202 1.00 0.00 H new ATOM 0 HE3 TRP A 44 2.206 -2.082 -3.966 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -1.238 -2.999 -7.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.873 -4.353 -4.919 1.00 0.00 H new ATOM 0 HH2 TRP A 44 0.219 -4.841 -6.638 1.00 0.00 H new ATOM 635 N GLN A 45 0.912 2.618 -0.680 1.00 0.00 N ATOM 636 CA GLN A 45 1.610 3.389 0.335 1.00 0.00 C ATOM 637 C GLN A 45 1.792 2.554 1.604 1.00 0.00 C ATOM 638 O GLN A 45 1.014 2.677 2.549 1.00 0.00 O ATOM 639 CB GLN A 45 0.869 4.693 0.638 1.00 0.00 C ATOM 640 CG GLN A 45 0.885 5.627 -0.573 1.00 0.00 C ATOM 641 CD GLN A 45 2.290 5.724 -1.173 1.00 0.00 C ATOM 642 OE1 GLN A 45 2.562 4.778 -2.068 1.00 0.00 O flip ATOM 643 NE2 GLN A 45 3.074 6.599 -0.844 1.00 0.00 N flip ATOM 0 H GLN A 45 -0.105 2.693 -0.649 1.00 0.00 H new ATOM 0 HA GLN A 45 2.596 3.650 -0.049 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.161 4.473 0.919 1.00 0.00 H new ATOM 0 HB3 GLN A 45 1.333 5.189 1.491 1.00 0.00 H new ATOM 0 HG2 GLN A 45 0.188 5.262 -1.327 1.00 0.00 H new ATOM 0 HG3 GLN A 45 0.543 6.619 -0.276 1.00 0.00 H new ATOM 0 HE21 GLN A 45 2.800 7.295 -0.150 1.00 0.00 H new ATOM 0 HE22 GLN A 45 4.003 6.635 -1.263 1.00 0.00 H new ATOM 652 N PHE A 46 2.824 1.723 1.584 1.00 0.00 N ATOM 653 CA PHE A 46 3.118 0.867 2.721 1.00 0.00 C ATOM 654 C PHE A 46 2.827 1.589 4.039 1.00 0.00 C ATOM 655 O PHE A 46 1.973 1.158 4.812 1.00 0.00 O ATOM 656 CB PHE A 46 4.609 0.532 2.655 1.00 0.00 C ATOM 657 CG PHE A 46 4.980 -0.790 3.330 1.00 0.00 C ATOM 658 CD1 PHE A 46 4.630 -1.013 4.626 1.00 0.00 C ATOM 659 CD2 PHE A 46 5.659 -1.741 2.636 1.00 0.00 C ATOM 660 CE1 PHE A 46 4.975 -2.240 5.253 1.00 0.00 C ATOM 661 CE2 PHE A 46 6.004 -2.968 3.263 1.00 0.00 C ATOM 662 CZ PHE A 46 5.654 -3.191 4.558 1.00 0.00 C ATOM 0 H PHE A 46 3.467 1.624 0.798 1.00 0.00 H new ATOM 0 HA PHE A 46 2.498 -0.029 2.683 1.00 0.00 H new ATOM 0 HB2 PHE A 46 4.916 0.493 1.610 1.00 0.00 H new ATOM 0 HB3 PHE A 46 5.173 1.338 3.124 1.00 0.00 H new ATOM 0 HD1 PHE A 46 4.090 -0.257 5.178 1.00 0.00 H new ATOM 0 HD2 PHE A 46 5.936 -1.564 1.607 1.00 0.00 H new ATOM 0 HE1 PHE A 46 4.698 -2.417 6.282 1.00 0.00 H new ATOM 0 HE2 PHE A 46 6.544 -3.723 2.712 1.00 0.00 H new ATOM 0 HZ PHE A 46 5.916 -4.124 5.035 1.00 0.00 H new ATOM 672 N GLU A 47 3.555 2.674 4.255 1.00 0.00 N ATOM 673 CA GLU A 47 3.387 3.459 5.466 1.00 0.00 C ATOM 674 C GLU A 47 1.901 3.611 5.798 1.00 0.00 C ATOM 675 O GLU A 47 1.420 3.044 6.778 1.00 0.00 O ATOM 676 CB GLU A 47 4.060 4.826 5.332 1.00 0.00 C ATOM 677 CG GLU A 47 5.579 4.680 5.211 1.00 0.00 C ATOM 678 CD GLU A 47 6.299 5.809 5.951 1.00 0.00 C ATOM 679 OE1 GLU A 47 6.511 5.642 7.172 1.00 0.00 O ATOM 680 OE2 GLU A 47 6.622 6.813 5.280 1.00 0.00 O ATOM 0 H GLU A 47 4.263 3.028 3.612 1.00 0.00 H new ATOM 0 HA GLU A 47 3.872 2.931 6.287 1.00 0.00 H new ATOM 0 HB2 GLU A 47 3.670 5.343 4.455 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.818 5.441 6.199 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.889 3.718 5.618 1.00 0.00 H new ATOM 0 HG3 GLU A 47 5.866 4.688 4.160 1.00 0.00 H new ATOM 687 N THR A 48 1.216 4.378 4.963 1.00 0.00 N ATOM 688 CA THR A 48 -0.205 4.611 5.156 1.00 0.00 C ATOM 689 C THR A 48 -0.951 3.281 5.280 1.00 0.00 C ATOM 690 O THR A 48 -1.633 3.038 6.275 1.00 0.00 O ATOM 691 CB THR A 48 -0.703 5.481 4.000 1.00 0.00 C ATOM 692 OG1 THR A 48 -0.159 6.769 4.276 1.00 0.00 O ATOM 693 CG2 THR A 48 -2.217 5.699 4.041 1.00 0.00 C ATOM 0 H THR A 48 1.619 4.846 4.151 1.00 0.00 H new ATOM 0 HA THR A 48 -0.395 5.143 6.088 1.00 0.00 H new ATOM 0 HB THR A 48 -0.429 5.017 3.052 1.00 0.00 H new ATOM 0 HG1 THR A 48 -0.431 7.396 3.574 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.518 6.323 3.199 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.725 4.737 3.979 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.488 6.193 4.974 1.00 0.00 H new ATOM 701 N ALA A 49 -0.797 2.455 4.256 1.00 0.00 N ATOM 702 CA ALA A 49 -1.448 1.156 4.239 1.00 0.00 C ATOM 703 C ALA A 49 -1.290 0.492 5.608 1.00 0.00 C ATOM 704 O ALA A 49 -2.280 0.193 6.275 1.00 0.00 O ATOM 705 CB ALA A 49 -0.862 0.306 3.109 1.00 0.00 C ATOM 0 H ALA A 49 -0.231 2.660 3.432 1.00 0.00 H new ATOM 0 HA ALA A 49 -2.515 1.265 4.047 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.350 -0.668 3.096 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.026 0.807 2.155 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.208 0.174 3.270 1.00 0.00 H new ATOM 711 N LEU A 50 -0.039 0.281 5.988 1.00 0.00 N ATOM 712 CA LEU A 50 0.261 -0.341 7.266 1.00 0.00 C ATOM 713 C LEU A 50 -0.360 0.489 8.391 1.00 0.00 C ATOM 714 O LEU A 50 -1.215 0.001 9.128 1.00 0.00 O ATOM 715 CB LEU A 50 1.769 -0.553 7.418 1.00 0.00 C ATOM 716 CG LEU A 50 2.195 -1.788 8.215 1.00 0.00 C ATOM 717 CD1 LEU A 50 1.856 -3.073 7.457 1.00 0.00 C ATOM 718 CD2 LEU A 50 3.678 -1.716 8.586 1.00 0.00 C ATOM 0 H LEU A 50 0.780 0.530 5.433 1.00 0.00 H new ATOM 0 HA LEU A 50 -0.184 -1.334 7.320 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.209 -0.617 6.423 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.193 0.329 7.898 1.00 0.00 H new ATOM 0 HG LEU A 50 1.630 -1.805 9.147 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.169 -3.936 8.045 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.781 -3.121 7.286 1.00 0.00 H new ATOM 0 HD13 LEU A 50 2.376 -3.079 6.499 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.955 -2.605 9.152 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.278 -1.662 7.678 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.859 -0.829 9.193 1.00 0.00 H new ATOM 730 N SER A 51 0.094 1.730 8.487 1.00 0.00 N ATOM 731 CA SER A 51 -0.407 2.633 9.509 1.00 0.00 C ATOM 732 C SER A 51 -1.922 2.475 9.651 1.00 0.00 C ATOM 733 O SER A 51 -2.445 2.445 10.764 1.00 0.00 O ATOM 734 CB SER A 51 -0.053 4.085 9.183 1.00 0.00 C ATOM 735 OG SER A 51 1.263 4.423 9.612 1.00 0.00 O ATOM 0 H SER A 51 0.803 2.131 7.874 1.00 0.00 H new ATOM 0 HA SER A 51 0.069 2.375 10.455 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.136 4.246 8.108 1.00 0.00 H new ATOM 0 HB3 SER A 51 -0.772 4.750 9.662 1.00 0.00 H new ATOM 0 HG SER A 51 1.451 5.357 9.384 1.00 0.00 H new ATOM 741 N THR A 52 -2.584 2.378 8.507 1.00 0.00 N ATOM 742 CA THR A 52 -4.029 2.223 8.490 1.00 0.00 C ATOM 743 C THR A 52 -4.422 0.828 8.978 1.00 0.00 C ATOM 744 O THR A 52 -4.999 0.682 10.054 1.00 0.00 O ATOM 745 CB THR A 52 -4.520 2.533 7.075 1.00 0.00 C ATOM 746 OG1 THR A 52 -4.441 3.953 6.983 1.00 0.00 O ATOM 747 CG2 THR A 52 -6.009 2.230 6.892 1.00 0.00 C ATOM 0 H THR A 52 -2.147 2.404 7.586 1.00 0.00 H new ATOM 0 HA THR A 52 -4.510 2.920 9.177 1.00 0.00 H new ATOM 0 HB THR A 52 -3.941 1.954 6.355 1.00 0.00 H new ATOM 0 HG1 THR A 52 -3.532 4.214 6.728 1.00 0.00 H new ATOM 0 HG21 THR A 52 -6.306 2.468 5.870 1.00 0.00 H new ATOM 0 HG22 THR A 52 -6.192 1.173 7.086 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.591 2.833 7.589 1.00 0.00 H new ATOM 755 N PHE A 53 -4.094 -0.164 8.162 1.00 0.00 N ATOM 756 CA PHE A 53 -4.405 -1.543 8.497 1.00 0.00 C ATOM 757 C PHE A 53 -4.224 -1.798 9.995 1.00 0.00 C ATOM 758 O PHE A 53 -5.036 -2.485 10.614 1.00 0.00 O ATOM 759 CB PHE A 53 -3.426 -2.424 7.720 1.00 0.00 C ATOM 760 CG PHE A 53 -3.234 -3.819 8.318 1.00 0.00 C ATOM 761 CD1 PHE A 53 -4.183 -4.776 8.131 1.00 0.00 C ATOM 762 CD2 PHE A 53 -2.115 -4.102 9.037 1.00 0.00 C ATOM 763 CE1 PHE A 53 -4.004 -6.070 8.687 1.00 0.00 C ATOM 764 CE2 PHE A 53 -1.937 -5.397 9.593 1.00 0.00 C ATOM 765 CZ PHE A 53 -2.886 -6.354 9.406 1.00 0.00 C ATOM 0 H PHE A 53 -3.616 -0.039 7.270 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.441 -1.763 8.241 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.780 -2.525 6.694 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.459 -1.923 7.675 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -5.072 -4.551 7.560 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.362 -3.342 9.185 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -4.757 -6.830 8.538 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -1.048 -5.622 10.164 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.751 -7.339 9.829 1.00 0.00 H new ATOM 775 N PHE A 54 -3.155 -1.231 10.534 1.00 0.00 N ATOM 776 CA PHE A 54 -2.857 -1.388 11.947 1.00 0.00 C ATOM 777 C PHE A 54 -3.797 -0.536 12.804 1.00 0.00 C ATOM 778 O PHE A 54 -4.514 -1.061 13.654 1.00 0.00 O ATOM 779 CB PHE A 54 -1.420 -0.908 12.157 1.00 0.00 C ATOM 780 CG PHE A 54 -0.386 -2.036 12.186 1.00 0.00 C ATOM 781 CD1 PHE A 54 0.168 -2.481 11.027 1.00 0.00 C ATOM 782 CD2 PHE A 54 -0.021 -2.593 13.372 1.00 0.00 C ATOM 783 CE1 PHE A 54 1.128 -3.527 11.054 1.00 0.00 C ATOM 784 CE2 PHE A 54 0.939 -3.640 13.399 1.00 0.00 C ATOM 785 CZ PHE A 54 1.493 -4.085 12.240 1.00 0.00 C ATOM 0 H PHE A 54 -2.484 -0.662 10.017 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.985 -2.430 12.241 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -1.160 -0.211 11.360 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -1.366 -0.355 13.095 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -0.122 -2.039 10.085 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -0.461 -2.239 14.293 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.568 -3.880 10.133 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.229 -4.083 14.341 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.223 -4.881 12.261 1.00 0.00 H new