USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 342 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 48 GLN : amide:sc= -1.21 K(o=-1.2,f=-6!) USER MOD Set 1.2: A 52 ASN : amide:sc=-0.00585 X(o=-1.2,f=-1.2) USER MOD Single : A 11 LYS NZ :NH3+ -131:sc=-0.00409 (180deg=-0.142) USER MOD Single : A 12 MET CE :methyl -100:sc= -5.2! (180deg=-6.3!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -129:sc=-0.00568 (180deg=-0.346) USER MOD Single : A 25 TYR OH : rot 138:sc= 0.841 USER MOD Single : A 31 MET CE :methyl 164:sc= -0.879 (180deg=-1.14) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 63:sc= 0.661 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= -0.0752 USER MOD Single : A 53 GLN : amide:sc= -0.0166 X(o=-0.017,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 117 N ALA A 9 -7.446 7.923 3.109 1.00 0.00 N ATOM 118 CA ALA A 9 -6.470 6.846 3.216 1.00 0.00 C ATOM 119 C ALA A 9 -7.122 5.559 3.713 1.00 0.00 C ATOM 120 O ALA A 9 -8.212 5.584 4.282 1.00 0.00 O ATOM 121 CB ALA A 9 -5.332 7.255 4.139 1.00 0.00 C ATOM 0 HA ALA A 9 -6.066 6.656 2.222 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.610 6.441 4.210 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.840 8.142 3.740 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.729 7.475 5.130 1.00 0.00 H new ATOM 127 N ILE A 10 -6.443 4.438 3.494 1.00 0.00 N ATOM 128 CA ILE A 10 -6.951 3.139 3.919 1.00 0.00 C ATOM 129 C ILE A 10 -5.954 2.444 4.840 1.00 0.00 C ATOM 130 O ILE A 10 -4.916 1.959 4.392 1.00 0.00 O ATOM 131 CB ILE A 10 -7.237 2.223 2.713 1.00 0.00 C ATOM 132 CG1 ILE A 10 -7.976 2.993 1.616 1.00 0.00 C ATOM 133 CG2 ILE A 10 -8.041 1.008 3.153 1.00 0.00 C ATOM 134 CD1 ILE A 10 -7.167 3.157 0.347 1.00 0.00 C ATOM 0 H ILE A 10 -5.538 4.403 3.024 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.883 3.321 4.455 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.287 1.879 2.305 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.905 2.474 1.381 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -8.248 3.978 1.994 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -8.236 0.369 2.291 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.476 0.449 3.899 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -8.987 1.335 3.584 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.751 3.711 -0.388 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.250 3.703 0.568 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.917 2.175 -0.055 1.00 0.00 H new ATOM 146 N LYS A 11 -6.272 2.401 6.129 1.00 0.00 N ATOM 147 CA LYS A 11 -5.393 1.768 7.105 1.00 0.00 C ATOM 148 C LYS A 11 -5.802 0.322 7.365 1.00 0.00 C ATOM 149 O LYS A 11 -6.627 0.044 8.236 1.00 0.00 O ATOM 150 CB LYS A 11 -5.404 2.556 8.416 1.00 0.00 C ATOM 151 CG LYS A 11 -4.488 1.977 9.482 1.00 0.00 C ATOM 152 CD LYS A 11 -3.044 1.936 9.012 1.00 0.00 C ATOM 153 CE LYS A 11 -2.080 1.842 10.184 1.00 0.00 C ATOM 154 NZ LYS A 11 -1.974 3.130 10.922 1.00 0.00 N ATOM 0 H LYS A 11 -7.127 2.795 6.521 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.384 1.767 6.693 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.107 3.585 8.214 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.423 2.588 8.802 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.560 2.576 10.390 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.817 0.970 9.738 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.899 1.081 8.351 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.824 2.831 8.429 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.413 1.060 10.866 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.095 1.550 9.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.971 3.370 11.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.439 3.883 10.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.438 3.038 11.848 1.00 0.00 H new ATOM 168 N MET A 12 -5.204 -0.596 6.613 1.00 0.00 N ATOM 169 CA MET A 12 -5.482 -2.014 6.765 1.00 0.00 C ATOM 170 C MET A 12 -4.279 -2.720 7.383 1.00 0.00 C ATOM 171 O MET A 12 -4.285 -3.060 8.567 1.00 0.00 O ATOM 172 CB MET A 12 -5.827 -2.631 5.410 1.00 0.00 C ATOM 173 CG MET A 12 -7.040 -3.538 5.450 1.00 0.00 C ATOM 174 SD MET A 12 -8.526 -2.695 6.030 1.00 0.00 S ATOM 175 CE MET A 12 -8.673 -1.393 4.810 1.00 0.00 C ATOM 0 H MET A 12 -4.520 -0.378 5.888 1.00 0.00 H new ATOM 0 HA MET A 12 -6.337 -2.138 7.430 1.00 0.00 H new ATOM 0 HB2 MET A 12 -6.004 -1.832 4.690 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.970 -3.200 5.050 1.00 0.00 H new ATOM 0 HG2 MET A 12 -7.221 -3.939 4.453 1.00 0.00 H new ATOM 0 HG3 MET A 12 -6.832 -4.387 6.101 1.00 0.00 H new ATOM 0 HE1 MET A 12 -8.281 -0.463 5.221 1.00 0.00 H new ATOM 0 HE2 MET A 12 -8.106 -1.663 3.919 1.00 0.00 H new ATOM 0 HE3 MET A 12 -9.722 -1.259 4.546 1.00 0.00 H new ATOM 185 N ASP A 13 -3.240 -2.921 6.577 1.00 0.00 N ATOM 186 CA ASP A 13 -2.021 -3.567 7.045 1.00 0.00 C ATOM 187 C ASP A 13 -1.156 -2.574 7.814 1.00 0.00 C ATOM 188 O ASP A 13 -0.709 -2.853 8.927 1.00 0.00 O ATOM 189 CB ASP A 13 -1.235 -4.141 5.865 1.00 0.00 C ATOM 190 CG ASP A 13 -0.209 -5.170 6.300 1.00 0.00 C ATOM 191 OD1 ASP A 13 -0.500 -5.939 7.240 1.00 0.00 O ATOM 192 OD2 ASP A 13 0.886 -5.208 5.699 1.00 0.00 O ATOM 0 H ASP A 13 -3.220 -2.645 5.595 1.00 0.00 H new ATOM 0 HA ASP A 13 -2.298 -4.383 7.712 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -1.928 -4.599 5.159 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -0.732 -3.330 5.338 1.00 0.00 H new ATOM 197 N SER A 14 -0.927 -1.412 7.208 1.00 0.00 N ATOM 198 CA SER A 14 -0.118 -0.365 7.824 1.00 0.00 C ATOM 199 C SER A 14 0.021 0.833 6.886 1.00 0.00 C ATOM 200 O SER A 14 1.119 1.353 6.685 1.00 0.00 O ATOM 201 CB SER A 14 1.267 -0.904 8.189 1.00 0.00 C ATOM 202 OG SER A 14 1.685 -0.423 9.455 1.00 0.00 O ATOM 0 H SER A 14 -1.292 -1.171 6.287 1.00 0.00 H new ATOM 0 HA SER A 14 -0.622 -0.039 8.734 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.245 -1.994 8.200 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.988 -0.607 7.428 1.00 0.00 H new ATOM 0 HG SER A 14 2.572 -0.783 9.665 1.00 0.00 H new ATOM 208 N PHE A 15 -1.099 1.265 6.312 1.00 0.00 N ATOM 209 CA PHE A 15 -1.099 2.401 5.391 1.00 0.00 C ATOM 210 C PHE A 15 -1.991 3.525 5.908 1.00 0.00 C ATOM 211 O PHE A 15 -3.185 3.331 6.130 1.00 0.00 O ATOM 212 CB PHE A 15 -1.574 1.967 4.000 1.00 0.00 C ATOM 213 CG PHE A 15 -1.354 0.509 3.704 1.00 0.00 C ATOM 214 CD1 PHE A 15 -0.072 -0.001 3.577 1.00 0.00 C ATOM 215 CD2 PHE A 15 -2.431 -0.350 3.553 1.00 0.00 C ATOM 216 CE1 PHE A 15 0.132 -1.340 3.305 1.00 0.00 C ATOM 217 CE2 PHE A 15 -2.233 -1.690 3.282 1.00 0.00 C ATOM 218 CZ PHE A 15 -0.950 -2.185 3.158 1.00 0.00 C ATOM 0 H PHE A 15 -2.017 0.848 6.467 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.076 2.770 5.321 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.637 2.190 3.905 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.055 2.562 3.248 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.778 0.656 3.692 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.436 0.033 3.648 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.136 -1.725 3.207 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.081 -2.350 3.167 1.00 0.00 H new ATOM 0 HZ PHE A 15 -0.793 -3.232 2.946 1.00 0.00 H new ATOM 228 N ARG A 16 -1.408 4.702 6.096 1.00 0.00 N ATOM 229 CA ARG A 16 -2.159 5.853 6.585 1.00 0.00 C ATOM 230 C ARG A 16 -1.431 7.157 6.269 1.00 0.00 C ATOM 231 O ARG A 16 -0.236 7.293 6.530 1.00 0.00 O ATOM 232 CB ARG A 16 -2.389 5.732 8.093 1.00 0.00 C ATOM 233 CG ARG A 16 -3.817 6.035 8.517 1.00 0.00 C ATOM 234 CD ARG A 16 -4.137 7.515 8.380 1.00 0.00 C ATOM 235 NE ARG A 16 -3.605 8.296 9.494 1.00 0.00 N ATOM 236 CZ ARG A 16 -4.150 8.321 10.708 1.00 0.00 C ATOM 237 NH1 ARG A 16 -5.242 7.613 10.969 1.00 0.00 N ATOM 238 NH2 ARG A 16 -3.599 9.057 11.665 1.00 0.00 N ATOM 0 H ARG A 16 -0.421 4.885 5.918 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.123 5.869 6.077 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.131 4.722 8.412 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.713 6.412 8.611 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -4.510 5.454 7.908 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.964 5.724 9.551 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.723 7.890 7.444 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.217 7.649 8.327 1.00 0.00 H new ATOM 0 HE ARG A 16 -2.767 8.855 9.332 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.669 7.045 10.237 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.654 7.637 11.902 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.759 9.602 11.470 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.015 9.078 12.596 1.00 0.00 H new ATOM 252 N ASP A 17 -2.163 8.114 5.710 1.00 0.00 N ATOM 253 CA ASP A 17 -1.592 9.411 5.363 1.00 0.00 C ATOM 254 C ASP A 17 -1.096 10.134 6.610 1.00 0.00 C ATOM 255 O ASP A 17 -1.074 9.565 7.701 1.00 0.00 O ATOM 256 CB ASP A 17 -2.632 10.271 4.641 1.00 0.00 C ATOM 257 CG ASP A 17 -2.022 11.109 3.534 1.00 0.00 C ATOM 258 OD1 ASP A 17 -1.095 10.617 2.858 1.00 0.00 O ATOM 259 OD2 ASP A 17 -2.472 12.258 3.343 1.00 0.00 O ATOM 0 H ASP A 17 -3.154 8.016 5.487 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.744 9.244 4.699 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.404 9.626 4.221 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.121 10.926 5.362 1.00 0.00 H new ATOM 264 N VAL A 18 -0.700 11.392 6.444 1.00 0.00 N ATOM 265 CA VAL A 18 -0.208 12.191 7.559 1.00 0.00 C ATOM 266 C VAL A 18 -1.083 13.421 7.774 1.00 0.00 C ATOM 267 O VAL A 18 -1.456 14.101 6.818 1.00 0.00 O ATOM 268 CB VAL A 18 1.246 12.643 7.328 1.00 0.00 C ATOM 269 CG1 VAL A 18 1.797 13.334 8.567 1.00 0.00 C ATOM 270 CG2 VAL A 18 2.118 11.458 6.936 1.00 0.00 C ATOM 0 H VAL A 18 -0.710 11.879 5.548 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.245 11.559 8.446 1.00 0.00 H new ATOM 0 HB VAL A 18 1.257 13.360 6.507 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.825 13.645 8.383 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.188 14.209 8.797 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.773 12.643 9.410 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.142 11.797 6.777 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.101 10.715 7.733 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.736 11.013 6.017 1.00 0.00 H new ATOM 371 N LYS A 24 2.429 8.511 3.632 1.00 0.00 N ATOM 372 CA LYS A 24 3.309 7.362 3.451 1.00 0.00 C ATOM 373 C LYS A 24 2.523 6.060 3.553 1.00 0.00 C ATOM 374 O LYS A 24 1.683 5.899 4.438 1.00 0.00 O ATOM 375 CB LYS A 24 4.429 7.381 4.493 1.00 0.00 C ATOM 376 CG LYS A 24 5.305 8.621 4.422 1.00 0.00 C ATOM 377 CD LYS A 24 6.650 8.394 5.093 1.00 0.00 C ATOM 378 CE LYS A 24 6.511 8.310 6.604 1.00 0.00 C ATOM 379 NZ LYS A 24 6.320 6.908 7.068 1.00 0.00 N ATOM 0 HA LYS A 24 3.750 7.424 2.456 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.989 7.313 5.488 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.053 6.497 4.360 1.00 0.00 H new ATOM 0 HG2 LYS A 24 5.460 8.899 3.379 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.794 9.456 4.902 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.095 7.473 4.716 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.329 9.206 4.834 1.00 0.00 H new ATOM 0 HE2 LYS A 24 7.400 8.730 7.074 1.00 0.00 H new ATOM 0 HE3 LYS A 24 5.664 8.917 6.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.492 6.860 7.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 6.169 6.288 6.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 7.166 6.596 7.587 1.00 0.00 H new ATOM 393 N TYR A 25 2.797 5.133 2.640 1.00 0.00 N ATOM 394 CA TYR A 25 2.108 3.848 2.630 1.00 0.00 C ATOM 395 C TYR A 25 3.059 2.716 2.254 1.00 0.00 C ATOM 396 O TYR A 25 3.545 2.650 1.125 1.00 0.00 O ATOM 397 CB TYR A 25 0.932 3.885 1.652 1.00 0.00 C ATOM 398 CG TYR A 25 0.089 5.136 1.763 1.00 0.00 C ATOM 399 CD1 TYR A 25 -0.840 5.283 2.785 1.00 0.00 C ATOM 400 CD2 TYR A 25 0.221 6.170 0.844 1.00 0.00 C ATOM 401 CE1 TYR A 25 -1.615 6.422 2.888 1.00 0.00 C ATOM 402 CE2 TYR A 25 -0.549 7.314 0.941 1.00 0.00 C ATOM 403 CZ TYR A 25 -1.465 7.434 1.965 1.00 0.00 C ATOM 404 OH TYR A 25 -2.235 8.570 2.063 1.00 0.00 O ATOM 0 H TYR A 25 3.489 5.248 1.900 1.00 0.00 H new ATOM 0 HA TYR A 25 1.733 3.661 3.636 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.314 3.804 0.634 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.299 3.014 1.825 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.959 4.493 3.512 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.937 6.078 0.041 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -2.335 6.519 3.688 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.434 8.109 0.219 1.00 0.00 H new ATOM 0 HH TYR A 25 -1.681 9.357 1.879 1.00 0.00 H new ATOM 414 N VAL A 26 3.315 1.826 3.205 1.00 0.00 N ATOM 415 CA VAL A 26 4.202 0.693 2.978 1.00 0.00 C ATOM 416 C VAL A 26 3.534 -0.610 3.409 1.00 0.00 C ATOM 417 O VAL A 26 2.767 -0.634 4.370 1.00 0.00 O ATOM 418 CB VAL A 26 5.533 0.861 3.736 1.00 0.00 C ATOM 419 CG1 VAL A 26 5.286 0.993 5.230 1.00 0.00 C ATOM 420 CG2 VAL A 26 6.471 -0.300 3.441 1.00 0.00 C ATOM 0 H VAL A 26 2.919 1.868 4.144 1.00 0.00 H new ATOM 0 HA VAL A 26 4.412 0.655 1.909 1.00 0.00 H new ATOM 0 HB VAL A 26 6.011 1.777 3.389 1.00 0.00 H new ATOM 0 HG11 VAL A 26 6.238 1.111 5.747 1.00 0.00 H new ATOM 0 HG12 VAL A 26 4.660 1.865 5.420 1.00 0.00 H new ATOM 0 HG13 VAL A 26 4.782 0.098 5.596 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.405 -0.161 3.986 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.004 -1.234 3.754 1.00 0.00 H new ATOM 0 HG23 VAL A 26 6.678 -0.338 2.371 1.00 0.00 H new ATOM 430 N ALA A 27 3.821 -1.691 2.687 1.00 0.00 N ATOM 431 CA ALA A 27 3.235 -2.990 2.998 1.00 0.00 C ATOM 432 C ALA A 27 4.305 -4.039 3.277 1.00 0.00 C ATOM 433 O ALA A 27 5.349 -4.067 2.627 1.00 0.00 O ATOM 434 CB ALA A 27 2.333 -3.444 1.860 1.00 0.00 C ATOM 0 H ALA A 27 4.453 -1.692 1.886 1.00 0.00 H new ATOM 0 HA ALA A 27 2.640 -2.878 3.904 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.901 -4.415 2.103 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.534 -2.717 1.717 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.917 -3.526 0.943 1.00 0.00 H new ATOM 440 N PHE A 28 4.028 -4.907 4.246 1.00 0.00 N ATOM 441 CA PHE A 28 4.954 -5.970 4.616 1.00 0.00 C ATOM 442 C PHE A 28 4.263 -7.328 4.544 1.00 0.00 C ATOM 443 O PHE A 28 3.411 -7.645 5.374 1.00 0.00 O ATOM 444 CB PHE A 28 5.500 -5.737 6.026 1.00 0.00 C ATOM 445 CG PHE A 28 5.912 -4.317 6.285 1.00 0.00 C ATOM 446 CD1 PHE A 28 7.183 -3.879 5.950 1.00 0.00 C ATOM 447 CD2 PHE A 28 5.030 -3.421 6.867 1.00 0.00 C ATOM 448 CE1 PHE A 28 7.566 -2.573 6.189 1.00 0.00 C ATOM 449 CE2 PHE A 28 5.406 -2.114 7.109 1.00 0.00 C ATOM 450 CZ PHE A 28 6.676 -1.689 6.770 1.00 0.00 C ATOM 0 H PHE A 28 3.166 -4.894 4.790 1.00 0.00 H new ATOM 0 HA PHE A 28 5.785 -5.960 3.911 1.00 0.00 H new ATOM 0 HB2 PHE A 28 4.740 -6.024 6.753 1.00 0.00 H new ATOM 0 HB3 PHE A 28 6.358 -6.390 6.187 1.00 0.00 H new ATOM 0 HD1 PHE A 28 7.882 -4.566 5.497 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.036 -3.748 7.135 1.00 0.00 H new ATOM 0 HE1 PHE A 28 8.559 -2.243 5.922 1.00 0.00 H new ATOM 0 HE2 PHE A 28 4.708 -1.426 7.562 1.00 0.00 H new ATOM 0 HZ PHE A 28 6.973 -0.668 6.959 1.00 0.00 H new ATOM 460 N VAL A 29 4.630 -8.123 3.545 1.00 0.00 N ATOM 461 CA VAL A 29 4.038 -9.443 3.364 1.00 0.00 C ATOM 462 C VAL A 29 5.109 -10.526 3.311 1.00 0.00 C ATOM 463 O VAL A 29 6.096 -10.402 2.586 1.00 0.00 O ATOM 464 CB VAL A 29 3.198 -9.506 2.075 1.00 0.00 C ATOM 465 CG1 VAL A 29 1.935 -8.670 2.218 1.00 0.00 C ATOM 466 CG2 VAL A 29 4.019 -9.050 0.879 1.00 0.00 C ATOM 0 H VAL A 29 5.334 -7.877 2.849 1.00 0.00 H new ATOM 0 HA VAL A 29 3.391 -9.620 4.223 1.00 0.00 H new ATOM 0 HB VAL A 29 2.901 -10.541 1.907 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.355 -8.727 1.297 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.339 -9.051 3.047 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.206 -7.632 2.413 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.408 -9.102 -0.022 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.350 -8.023 1.035 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.888 -9.698 0.766 1.00 0.00 H new ATOM 476 N LEU A 30 4.905 -11.589 4.083 1.00 0.00 N ATOM 477 CA LEU A 30 5.853 -12.696 4.125 1.00 0.00 C ATOM 478 C LEU A 30 5.172 -14.010 3.753 1.00 0.00 C ATOM 479 O LEU A 30 4.094 -14.327 4.258 1.00 0.00 O ATOM 480 CB LEU A 30 6.473 -12.812 5.519 1.00 0.00 C ATOM 481 CG LEU A 30 7.182 -11.552 6.021 1.00 0.00 C ATOM 482 CD1 LEU A 30 6.186 -10.600 6.665 1.00 0.00 C ATOM 483 CD2 LEU A 30 8.285 -11.918 7.003 1.00 0.00 C ATOM 0 H LEU A 30 4.092 -11.707 4.688 1.00 0.00 H new ATOM 0 HA LEU A 30 6.640 -12.494 3.398 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.688 -13.075 6.228 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.188 -13.635 5.514 1.00 0.00 H new ATOM 0 HG LEU A 30 7.635 -11.048 5.168 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.708 -9.710 7.016 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.431 -10.313 5.933 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.704 -11.094 7.508 1.00 0.00 H new ATOM 0 HD21 LEU A 30 8.779 -11.010 7.350 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.854 -12.445 7.854 1.00 0.00 H new ATOM 0 HD23 LEU A 30 9.013 -12.561 6.509 1.00 0.00 H new ATOM 495 N MET A 31 5.808 -14.771 2.869 1.00 0.00 N ATOM 496 CA MET A 31 5.265 -16.052 2.431 1.00 0.00 C ATOM 497 C MET A 31 6.177 -17.198 2.858 1.00 0.00 C ATOM 498 O MET A 31 7.189 -16.982 3.525 1.00 0.00 O ATOM 499 CB MET A 31 5.083 -16.063 0.912 1.00 0.00 C ATOM 500 CG MET A 31 6.271 -15.496 0.151 1.00 0.00 C ATOM 501 SD MET A 31 6.016 -15.496 -1.633 1.00 0.00 S ATOM 502 CE MET A 31 4.767 -14.223 -1.798 1.00 0.00 C ATOM 0 H MET A 31 6.700 -14.523 2.441 1.00 0.00 H new ATOM 0 HA MET A 31 4.292 -16.189 2.903 1.00 0.00 H new ATOM 0 HB2 MET A 31 4.907 -17.087 0.583 1.00 0.00 H new ATOM 0 HB3 MET A 31 4.192 -15.489 0.657 1.00 0.00 H new ATOM 0 HG2 MET A 31 6.460 -14.476 0.487 1.00 0.00 H new ATOM 0 HG3 MET A 31 7.161 -16.080 0.387 1.00 0.00 H new ATOM 0 HE1 MET A 31 4.707 -13.905 -2.839 1.00 0.00 H new ATOM 0 HE2 MET A 31 3.801 -14.618 -1.483 1.00 0.00 H new ATOM 0 HE3 MET A 31 5.032 -13.370 -1.173 1.00 0.00 H new ATOM 512 N GLY A 32 5.812 -18.417 2.474 1.00 0.00 N ATOM 513 CA GLY A 32 6.610 -19.577 2.831 1.00 0.00 C ATOM 514 C GLY A 32 7.750 -19.825 1.863 1.00 0.00 C ATOM 515 O GLY A 32 7.895 -20.928 1.334 1.00 0.00 O ATOM 0 H GLY A 32 4.979 -18.623 1.923 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.014 -19.440 3.834 1.00 0.00 H new ATOM 0 HA3 GLY A 32 5.969 -20.458 2.864 1.00 0.00 H new ATOM 519 N GLU A 33 8.564 -18.798 1.632 1.00 0.00 N ATOM 520 CA GLU A 33 9.700 -18.910 0.722 1.00 0.00 C ATOM 521 C GLU A 33 10.457 -17.588 0.638 1.00 0.00 C ATOM 522 O GLU A 33 11.596 -17.482 1.093 1.00 0.00 O ATOM 523 CB GLU A 33 9.233 -19.329 -0.673 1.00 0.00 C ATOM 524 CG GLU A 33 10.242 -20.186 -1.420 1.00 0.00 C ATOM 525 CD GLU A 33 11.609 -19.535 -1.506 1.00 0.00 C ATOM 526 OE1 GLU A 33 12.331 -19.534 -0.486 1.00 0.00 O ATOM 527 OE2 GLU A 33 11.958 -19.026 -2.592 1.00 0.00 O ATOM 0 H GLU A 33 8.458 -17.879 2.062 1.00 0.00 H new ATOM 0 HA GLU A 33 10.371 -19.674 1.115 1.00 0.00 H new ATOM 0 HB2 GLU A 33 8.297 -19.880 -0.583 1.00 0.00 H new ATOM 0 HB3 GLU A 33 9.022 -18.435 -1.260 1.00 0.00 H new ATOM 0 HG2 GLU A 33 10.334 -21.151 -0.921 1.00 0.00 H new ATOM 0 HG3 GLU A 33 9.873 -20.381 -2.427 1.00 0.00 H new ATOM 534 N SER A 34 9.815 -16.583 0.051 1.00 0.00 N ATOM 535 CA SER A 34 10.426 -15.268 -0.095 1.00 0.00 C ATOM 536 C SER A 34 9.393 -14.163 0.097 1.00 0.00 C ATOM 537 O SER A 34 8.457 -14.029 -0.691 1.00 0.00 O ATOM 538 CB SER A 34 11.077 -15.137 -1.474 1.00 0.00 C ATOM 539 OG SER A 34 12.099 -14.156 -1.466 1.00 0.00 O ATOM 0 H SER A 34 8.872 -16.655 -0.331 1.00 0.00 H new ATOM 0 HA SER A 34 11.191 -15.163 0.674 1.00 0.00 H new ATOM 0 HB2 SER A 34 11.494 -16.098 -1.775 1.00 0.00 H new ATOM 0 HB3 SER A 34 10.321 -14.872 -2.213 1.00 0.00 H new ATOM 0 HG SER A 34 12.500 -14.094 -2.358 1.00 0.00 H new ATOM 545 N PHE A 35 9.570 -13.372 1.151 1.00 0.00 N ATOM 546 CA PHE A 35 8.653 -12.276 1.447 1.00 0.00 C ATOM 547 C PHE A 35 8.792 -11.158 0.418 1.00 0.00 C ATOM 548 O PHE A 35 9.899 -10.828 -0.006 1.00 0.00 O ATOM 549 CB PHE A 35 8.915 -11.730 2.852 1.00 0.00 C ATOM 550 CG PHE A 35 10.258 -11.075 3.004 1.00 0.00 C ATOM 551 CD1 PHE A 35 10.432 -9.738 2.687 1.00 0.00 C ATOM 552 CD2 PHE A 35 11.347 -11.797 3.464 1.00 0.00 C ATOM 553 CE1 PHE A 35 11.666 -9.132 2.826 1.00 0.00 C ATOM 554 CE2 PHE A 35 12.584 -11.198 3.606 1.00 0.00 C ATOM 555 CZ PHE A 35 12.744 -9.865 3.286 1.00 0.00 C ATOM 0 H PHE A 35 10.339 -13.469 1.814 1.00 0.00 H new ATOM 0 HA PHE A 35 7.635 -12.663 1.400 1.00 0.00 H new ATOM 0 HB2 PHE A 35 8.138 -11.008 3.102 1.00 0.00 H new ATOM 0 HB3 PHE A 35 8.835 -12.546 3.570 1.00 0.00 H new ATOM 0 HD1 PHE A 35 9.593 -9.162 2.327 1.00 0.00 H new ATOM 0 HD2 PHE A 35 11.228 -12.841 3.715 1.00 0.00 H new ATOM 0 HE1 PHE A 35 11.788 -8.088 2.576 1.00 0.00 H new ATOM 0 HE2 PHE A 35 13.425 -11.772 3.967 1.00 0.00 H new ATOM 0 HZ PHE A 35 13.710 -9.395 3.395 1.00 0.00 H new ATOM 565 N LEU A 36 7.664 -10.579 0.022 1.00 0.00 N ATOM 566 CA LEU A 36 7.666 -9.497 -0.955 1.00 0.00 C ATOM 567 C LEU A 36 7.940 -8.158 -0.279 1.00 0.00 C ATOM 568 O LEU A 36 7.207 -7.744 0.620 1.00 0.00 O ATOM 569 CB LEU A 36 6.329 -9.444 -1.697 1.00 0.00 C ATOM 570 CG LEU A 36 6.350 -8.658 -3.009 1.00 0.00 C ATOM 571 CD1 LEU A 36 6.703 -9.572 -4.173 1.00 0.00 C ATOM 572 CD2 LEU A 36 5.008 -7.981 -3.247 1.00 0.00 C ATOM 0 H LEU A 36 6.738 -10.840 0.362 1.00 0.00 H new ATOM 0 HA LEU A 36 8.462 -9.692 -1.674 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.006 -10.464 -1.907 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.582 -9.002 -1.038 1.00 0.00 H new ATOM 0 HG LEU A 36 7.115 -7.885 -2.936 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.713 -8.996 -5.098 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.688 -10.009 -4.007 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.961 -10.367 -4.249 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.041 -7.426 -4.185 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.224 -8.736 -3.300 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.796 -7.295 -2.427 1.00 0.00 H new ATOM 584 N ARG A 37 8.999 -7.486 -0.715 1.00 0.00 N ATOM 585 CA ARG A 37 9.370 -6.194 -0.150 1.00 0.00 C ATOM 586 C ARG A 37 8.836 -5.051 -1.006 1.00 0.00 C ATOM 587 O ARG A 37 9.194 -4.919 -2.177 1.00 0.00 O ATOM 588 CB ARG A 37 10.890 -6.086 -0.023 1.00 0.00 C ATOM 589 CG ARG A 37 11.636 -6.443 -1.299 1.00 0.00 C ATOM 590 CD ARG A 37 13.125 -6.170 -1.169 1.00 0.00 C ATOM 591 NE ARG A 37 13.858 -7.347 -0.707 1.00 0.00 N ATOM 592 CZ ARG A 37 13.971 -8.472 -1.410 1.00 0.00 C ATOM 593 NH1 ARG A 37 13.397 -8.578 -2.602 1.00 0.00 N ATOM 594 NH2 ARG A 37 14.656 -9.495 -0.917 1.00 0.00 N ATOM 0 H ARG A 37 9.616 -7.814 -1.458 1.00 0.00 H new ATOM 0 HA ARG A 37 8.924 -6.119 0.842 1.00 0.00 H new ATOM 0 HB2 ARG A 37 11.150 -5.068 0.267 1.00 0.00 H new ATOM 0 HB3 ARG A 37 11.226 -6.742 0.780 1.00 0.00 H new ATOM 0 HG2 ARG A 37 11.477 -7.496 -1.532 1.00 0.00 H new ATOM 0 HG3 ARG A 37 11.231 -5.868 -2.131 1.00 0.00 H new ATOM 0 HD2 ARG A 37 13.521 -5.851 -2.133 1.00 0.00 H new ATOM 0 HD3 ARG A 37 13.283 -5.347 -0.472 1.00 0.00 H new ATOM 0 HE ARG A 37 14.309 -7.304 0.207 1.00 0.00 H new ATOM 0 HH11 ARG A 37 12.866 -7.795 -2.984 1.00 0.00 H new ATOM 0 HH12 ARG A 37 13.487 -9.442 -3.136 1.00 0.00 H new ATOM 0 HH21 ARG A 37 15.096 -9.420 0.000 1.00 0.00 H new ATOM 0 HH22 ARG A 37 14.743 -10.357 -1.455 1.00 0.00 H new ATOM 608 N SER A 38 7.981 -4.226 -0.413 1.00 0.00 N ATOM 609 CA SER A 38 7.398 -3.090 -1.117 1.00 0.00 C ATOM 610 C SER A 38 7.777 -1.779 -0.431 1.00 0.00 C ATOM 611 O SER A 38 7.399 -1.543 0.717 1.00 0.00 O ATOM 612 CB SER A 38 5.876 -3.228 -1.174 1.00 0.00 C ATOM 613 OG SER A 38 5.399 -4.063 -0.133 1.00 0.00 O ATOM 0 H SER A 38 7.676 -4.323 0.555 1.00 0.00 H new ATOM 0 HA SER A 38 7.792 -3.077 -2.133 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.415 -2.243 -1.094 1.00 0.00 H new ATOM 0 HB3 SER A 38 5.581 -3.640 -2.139 1.00 0.00 H new ATOM 0 HG SER A 38 5.609 -3.657 0.734 1.00 0.00 H new ATOM 619 N PRO A 39 8.532 -0.902 -1.121 1.00 0.00 N ATOM 620 CA PRO A 39 8.954 0.384 -0.558 1.00 0.00 C ATOM 621 C PRO A 39 7.776 1.314 -0.292 1.00 0.00 C ATOM 622 O PRO A 39 6.707 1.162 -0.883 1.00 0.00 O ATOM 623 CB PRO A 39 9.866 0.973 -1.639 1.00 0.00 C ATOM 624 CG PRO A 39 9.461 0.288 -2.898 1.00 0.00 C ATOM 625 CD PRO A 39 9.031 -1.094 -2.495 1.00 0.00 C ATOM 0 HA PRO A 39 9.445 0.260 0.407 1.00 0.00 H new ATOM 0 HB2 PRO A 39 9.738 2.053 -1.718 1.00 0.00 H new ATOM 0 HB3 PRO A 39 10.916 0.792 -1.411 1.00 0.00 H new ATOM 0 HG2 PRO A 39 8.648 0.822 -3.389 1.00 0.00 H new ATOM 0 HG3 PRO A 39 10.290 0.249 -3.605 1.00 0.00 H new ATOM 0 HD2 PRO A 39 8.256 -1.483 -3.155 1.00 0.00 H new ATOM 0 HD3 PRO A 39 9.861 -1.800 -2.527 1.00 0.00 H new ATOM 633 N ALA A 40 7.978 2.278 0.603 1.00 0.00 N ATOM 634 CA ALA A 40 6.932 3.233 0.948 1.00 0.00 C ATOM 635 C ALA A 40 6.440 3.977 -0.289 1.00 0.00 C ATOM 636 O ALA A 40 7.235 4.515 -1.060 1.00 0.00 O ATOM 637 CB ALA A 40 7.439 4.214 1.993 1.00 0.00 C ATOM 0 H ALA A 40 8.857 2.417 1.102 1.00 0.00 H new ATOM 0 HA ALA A 40 6.090 2.680 1.365 1.00 0.00 H new ATOM 0 HB1 ALA A 40 6.648 4.922 2.242 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.734 3.670 2.890 1.00 0.00 H new ATOM 0 HB3 ALA A 40 8.299 4.755 1.597 1.00 0.00 H new ATOM 643 N PHE A 41 5.124 4.001 -0.472 1.00 0.00 N ATOM 644 CA PHE A 41 4.524 4.678 -1.617 1.00 0.00 C ATOM 645 C PHE A 41 3.684 5.870 -1.168 1.00 0.00 C ATOM 646 O PHE A 41 3.647 6.205 0.017 1.00 0.00 O ATOM 647 CB PHE A 41 3.662 3.699 -2.418 1.00 0.00 C ATOM 648 CG PHE A 41 4.182 3.437 -3.803 1.00 0.00 C ATOM 649 CD1 PHE A 41 3.794 4.239 -4.865 1.00 0.00 C ATOM 650 CD2 PHE A 41 5.058 2.391 -4.043 1.00 0.00 C ATOM 651 CE1 PHE A 41 4.271 4.001 -6.140 1.00 0.00 C ATOM 652 CE2 PHE A 41 5.538 2.148 -5.315 1.00 0.00 C ATOM 653 CZ PHE A 41 5.145 2.955 -6.365 1.00 0.00 C ATOM 0 H PHE A 41 4.453 3.560 0.157 1.00 0.00 H new ATOM 0 HA PHE A 41 5.328 5.047 -2.253 1.00 0.00 H new ATOM 0 HB2 PHE A 41 3.601 2.755 -1.877 1.00 0.00 H new ATOM 0 HB3 PHE A 41 2.648 4.093 -2.488 1.00 0.00 H new ATOM 0 HD1 PHE A 41 3.112 5.059 -4.694 1.00 0.00 H new ATOM 0 HD2 PHE A 41 5.369 1.758 -3.225 1.00 0.00 H new ATOM 0 HE1 PHE A 41 3.961 4.632 -6.960 1.00 0.00 H new ATOM 0 HE2 PHE A 41 6.220 1.328 -5.488 1.00 0.00 H new ATOM 0 HZ PHE A 41 5.520 2.769 -7.360 1.00 0.00 H new ATOM 663 N THR A 42 3.012 6.507 -2.121 1.00 0.00 N ATOM 664 CA THR A 42 2.174 7.661 -1.825 1.00 0.00 C ATOM 665 C THR A 42 0.727 7.416 -2.244 1.00 0.00 C ATOM 666 O THR A 42 -0.003 8.353 -2.566 1.00 0.00 O ATOM 667 CB THR A 42 2.694 8.929 -2.530 1.00 0.00 C ATOM 668 OG1 THR A 42 4.043 8.726 -2.971 1.00 0.00 O ATOM 669 CG2 THR A 42 2.638 10.129 -1.597 1.00 0.00 C ATOM 0 H THR A 42 3.032 6.242 -3.106 1.00 0.00 H new ATOM 0 HA THR A 42 2.215 7.811 -0.746 1.00 0.00 H new ATOM 0 HB THR A 42 2.055 9.127 -3.391 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.366 9.535 -3.419 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.010 11.012 -2.117 1.00 0.00 H new ATOM 0 HG22 THR A 42 1.608 10.299 -1.285 1.00 0.00 H new ATOM 0 HG23 THR A 42 3.256 9.937 -0.720 1.00 0.00 H new ATOM 677 N VAL A 43 0.319 6.151 -2.238 1.00 0.00 N ATOM 678 CA VAL A 43 -1.040 5.784 -2.617 1.00 0.00 C ATOM 679 C VAL A 43 -1.550 4.617 -1.772 1.00 0.00 C ATOM 680 O VAL A 43 -1.026 3.507 -1.856 1.00 0.00 O ATOM 681 CB VAL A 43 -1.121 5.401 -4.108 1.00 0.00 C ATOM 682 CG1 VAL A 43 -0.253 4.186 -4.398 1.00 0.00 C ATOM 683 CG2 VAL A 43 -2.564 5.145 -4.517 1.00 0.00 C ATOM 0 H VAL A 43 0.911 5.363 -1.975 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.667 6.658 -2.440 1.00 0.00 H new ATOM 0 HB VAL A 43 -0.743 6.236 -4.698 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -0.324 3.932 -5.456 1.00 0.00 H new ATOM 0 HG12 VAL A 43 0.784 4.411 -4.148 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -0.596 3.343 -3.799 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -2.601 4.876 -5.573 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -2.972 4.329 -3.920 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.154 6.046 -4.351 1.00 0.00 H new ATOM 693 N PRO A 44 -2.582 4.852 -0.940 1.00 0.00 N ATOM 694 CA PRO A 44 -3.153 3.811 -0.082 1.00 0.00 C ATOM 695 C PRO A 44 -4.075 2.862 -0.844 1.00 0.00 C ATOM 696 O PRO A 44 -4.382 1.769 -0.369 1.00 0.00 O ATOM 697 CB PRO A 44 -3.943 4.614 0.948 1.00 0.00 C ATOM 698 CG PRO A 44 -4.372 5.838 0.216 1.00 0.00 C ATOM 699 CD PRO A 44 -3.273 6.145 -0.768 1.00 0.00 C ATOM 0 HA PRO A 44 -2.386 3.166 0.348 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -4.800 4.051 1.317 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -3.329 4.864 1.813 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -5.319 5.673 -0.297 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -4.523 6.670 0.904 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -3.673 6.513 -1.713 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -2.598 6.912 -0.387 1.00 0.00 H new ATOM 707 N GLU A 45 -4.518 3.286 -2.025 1.00 0.00 N ATOM 708 CA GLU A 45 -5.406 2.471 -2.846 1.00 0.00 C ATOM 709 C GLU A 45 -4.767 1.126 -3.175 1.00 0.00 C ATOM 710 O GLU A 45 -5.261 0.075 -2.765 1.00 0.00 O ATOM 711 CB GLU A 45 -5.761 3.209 -4.139 1.00 0.00 C ATOM 712 CG GLU A 45 -6.915 4.185 -3.987 1.00 0.00 C ATOM 713 CD GLU A 45 -7.911 4.092 -5.126 1.00 0.00 C ATOM 714 OE1 GLU A 45 -7.480 3.847 -6.273 1.00 0.00 O ATOM 715 OE2 GLU A 45 -9.122 4.267 -4.872 1.00 0.00 O ATOM 0 H GLU A 45 -4.276 4.189 -2.434 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.317 2.289 -2.276 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -4.883 3.750 -4.491 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -6.014 2.478 -4.907 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -7.427 3.992 -3.045 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -6.523 5.201 -3.934 1.00 0.00 H new ATOM 722 N SER A 46 -3.665 1.166 -3.916 1.00 0.00 N ATOM 723 CA SER A 46 -2.958 -0.050 -4.300 1.00 0.00 C ATOM 724 C SER A 46 -2.301 -0.712 -3.091 1.00 0.00 C ATOM 725 O SER A 46 -2.010 -1.907 -3.108 1.00 0.00 O ATOM 726 CB SER A 46 -1.898 0.263 -5.359 1.00 0.00 C ATOM 727 OG SER A 46 -0.886 1.105 -4.833 1.00 0.00 O ATOM 0 H SER A 46 -3.242 2.027 -4.263 1.00 0.00 H new ATOM 0 HA SER A 46 -3.689 -0.743 -4.716 1.00 0.00 H new ATOM 0 HB2 SER A 46 -1.453 -0.665 -5.719 1.00 0.00 H new ATOM 0 HB3 SER A 46 -2.367 0.745 -6.217 1.00 0.00 H new ATOM 0 HG SER A 46 -0.220 1.289 -5.528 1.00 0.00 H new ATOM 733 N ALA A 47 -2.069 0.074 -2.042 1.00 0.00 N ATOM 734 CA ALA A 47 -1.442 -0.434 -0.826 1.00 0.00 C ATOM 735 C ALA A 47 -2.142 -1.694 -0.321 1.00 0.00 C ATOM 736 O ALA A 47 -1.535 -2.762 -0.247 1.00 0.00 O ATOM 737 CB ALA A 47 -1.447 0.639 0.253 1.00 0.00 C ATOM 0 H ALA A 47 -2.306 1.066 -2.011 1.00 0.00 H new ATOM 0 HA ALA A 47 -0.412 -0.698 -1.065 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -0.977 0.249 1.156 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -0.893 1.510 -0.097 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -2.475 0.927 0.475 1.00 0.00 H new ATOM 743 N GLN A 48 -3.417 -1.560 0.025 1.00 0.00 N ATOM 744 CA GLN A 48 -4.194 -2.689 0.525 1.00 0.00 C ATOM 745 C GLN A 48 -4.243 -3.817 -0.502 1.00 0.00 C ATOM 746 O GLN A 48 -4.101 -4.990 -0.157 1.00 0.00 O ATOM 747 CB GLN A 48 -5.615 -2.242 0.875 1.00 0.00 C ATOM 748 CG GLN A 48 -6.233 -3.025 2.022 1.00 0.00 C ATOM 749 CD GLN A 48 -6.738 -4.388 1.592 1.00 0.00 C ATOM 750 OE1 GLN A 48 -6.371 -5.411 2.171 1.00 0.00 O ATOM 751 NE2 GLN A 48 -7.585 -4.411 0.570 1.00 0.00 N ATOM 0 H GLN A 48 -3.934 -0.683 -0.031 1.00 0.00 H new ATOM 0 HA GLN A 48 -3.705 -3.063 1.424 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -5.601 -1.183 1.135 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.247 -2.345 -0.007 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -5.493 -3.149 2.813 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -7.059 -2.452 2.445 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -7.863 -3.540 0.118 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -7.958 -5.300 0.236 1.00 0.00 H new ATOM 760 N ARG A 49 -4.443 -3.453 -1.763 1.00 0.00 N ATOM 761 CA ARG A 49 -4.511 -4.435 -2.841 1.00 0.00 C ATOM 762 C ARG A 49 -3.161 -5.118 -3.055 1.00 0.00 C ATOM 763 O ARG A 49 -3.092 -6.207 -3.624 1.00 0.00 O ATOM 764 CB ARG A 49 -4.970 -3.764 -4.139 1.00 0.00 C ATOM 765 CG ARG A 49 -6.112 -4.494 -4.830 1.00 0.00 C ATOM 766 CD ARG A 49 -7.397 -3.682 -4.795 1.00 0.00 C ATOM 767 NE ARG A 49 -8.452 -4.294 -5.600 1.00 0.00 N ATOM 768 CZ ARG A 49 -8.487 -4.254 -6.930 1.00 0.00 C ATOM 769 NH1 ARG A 49 -7.530 -3.635 -7.608 1.00 0.00 N ATOM 770 NH2 ARG A 49 -9.484 -4.836 -7.583 1.00 0.00 N ATOM 0 H ARG A 49 -4.561 -2.486 -2.065 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.235 -5.198 -2.555 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -5.282 -2.743 -3.920 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -4.124 -3.699 -4.824 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -5.839 -4.701 -5.865 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -6.276 -5.457 -4.345 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -7.737 -3.586 -3.764 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -7.200 -2.674 -5.161 1.00 0.00 H new ATOM 0 HE ARG A 49 -9.206 -4.780 -5.114 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -6.761 -3.186 -7.110 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -7.563 -3.608 -8.627 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -10.222 -5.313 -7.066 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -9.512 -4.806 -8.602 1.00 0.00 H new ATOM 784 N TRP A 50 -2.090 -4.472 -2.601 1.00 0.00 N ATOM 785 CA TRP A 50 -0.748 -5.022 -2.752 1.00 0.00 C ATOM 786 C TRP A 50 -0.476 -6.111 -1.718 1.00 0.00 C ATOM 787 O TRP A 50 -0.056 -7.217 -2.063 1.00 0.00 O ATOM 788 CB TRP A 50 0.296 -3.910 -2.622 1.00 0.00 C ATOM 789 CG TRP A 50 1.618 -4.261 -3.233 1.00 0.00 C ATOM 790 CD1 TRP A 50 2.776 -4.551 -2.570 1.00 0.00 C ATOM 791 CD2 TRP A 50 1.920 -4.357 -4.628 1.00 0.00 C ATOM 792 NE1 TRP A 50 3.779 -4.822 -3.469 1.00 0.00 N ATOM 793 CE2 TRP A 50 3.278 -4.709 -4.740 1.00 0.00 C ATOM 794 CE3 TRP A 50 1.173 -4.179 -5.797 1.00 0.00 C ATOM 795 CZ2 TRP A 50 3.903 -4.888 -5.971 1.00 0.00 C ATOM 796 CZ3 TRP A 50 1.795 -4.356 -7.019 1.00 0.00 C ATOM 797 CH2 TRP A 50 3.148 -4.708 -7.098 1.00 0.00 C ATOM 0 H TRP A 50 -2.126 -3.570 -2.127 1.00 0.00 H new ATOM 0 HA TRP A 50 -0.679 -5.469 -3.744 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -0.086 -3.006 -3.096 1.00 0.00 H new ATOM 0 HB3 TRP A 50 0.441 -3.680 -1.567 1.00 0.00 H new ATOM 0 HD1 TRP A 50 2.887 -4.565 -1.496 1.00 0.00 H new ATOM 0 HE1 TRP A 50 4.740 -5.067 -3.230 1.00 0.00 H new ATOM 0 HE3 TRP A 50 0.129 -3.908 -5.746 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 4.946 -5.159 -6.034 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 1.228 -4.220 -7.928 1.00 0.00 H new ATOM 0 HH2 TRP A 50 3.605 -4.840 -8.068 1.00 0.00 H new ATOM 808 N ALA A 51 -0.709 -5.792 -0.449 1.00 0.00 N ATOM 809 CA ALA A 51 -0.481 -6.742 0.635 1.00 0.00 C ATOM 810 C ALA A 51 -1.524 -7.856 0.629 1.00 0.00 C ATOM 811 O ALA A 51 -1.182 -9.038 0.657 1.00 0.00 O ATOM 812 CB ALA A 51 -0.485 -6.022 1.974 1.00 0.00 C ATOM 0 H ALA A 51 -1.056 -4.882 -0.145 1.00 0.00 H new ATOM 0 HA ALA A 51 0.496 -7.200 0.480 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -0.314 -6.742 2.775 1.00 0.00 H new ATOM 0 HB2 ALA A 51 0.305 -5.271 1.986 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -1.449 -5.536 2.123 1.00 0.00 H new ATOM 818 N ASN A 52 -2.797 -7.473 0.600 1.00 0.00 N ATOM 819 CA ASN A 52 -3.890 -8.441 0.599 1.00 0.00 C ATOM 820 C ASN A 52 -3.729 -9.462 -0.526 1.00 0.00 C ATOM 821 O ASN A 52 -4.243 -10.577 -0.440 1.00 0.00 O ATOM 822 CB ASN A 52 -5.234 -7.723 0.461 1.00 0.00 C ATOM 823 CG ASN A 52 -6.334 -8.398 1.256 1.00 0.00 C ATOM 824 OD1 ASN A 52 -7.249 -8.996 0.689 1.00 0.00 O ATOM 825 ND2 ASN A 52 -6.253 -8.303 2.577 1.00 0.00 N ATOM 0 H ASN A 52 -3.098 -6.499 0.577 1.00 0.00 H new ATOM 0 HA ASN A 52 -3.862 -8.975 1.549 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -5.128 -6.691 0.796 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -5.518 -7.689 -0.591 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -6.966 -8.735 3.164 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -5.477 -7.798 3.005 1.00 0.00 H new ATOM 832 N GLN A 53 -3.014 -9.077 -1.579 1.00 0.00 N ATOM 833 CA GLN A 53 -2.792 -9.964 -2.716 1.00 0.00 C ATOM 834 C GLN A 53 -1.793 -11.063 -2.368 1.00 0.00 C ATOM 835 O GLN A 53 -2.050 -12.244 -2.598 1.00 0.00 O ATOM 836 CB GLN A 53 -2.291 -9.164 -3.921 1.00 0.00 C ATOM 837 CG GLN A 53 -3.321 -9.032 -5.033 1.00 0.00 C ATOM 838 CD GLN A 53 -2.966 -9.850 -6.258 1.00 0.00 C ATOM 839 OE1 GLN A 53 -1.845 -9.779 -6.764 1.00 0.00 O ATOM 840 NE2 GLN A 53 -3.923 -10.633 -6.745 1.00 0.00 N ATOM 0 H GLN A 53 -2.579 -8.159 -1.668 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.743 -10.434 -2.968 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -1.997 -8.168 -3.589 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -1.397 -9.644 -4.320 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -4.295 -9.348 -4.660 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -3.413 -7.983 -5.315 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -4.838 -10.661 -6.294 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -3.743 -11.206 -7.570 1.00 0.00 H new ATOM 849 N ILE A 54 -0.653 -10.665 -1.814 1.00 0.00 N ATOM 850 CA ILE A 54 0.386 -11.609 -1.437 1.00 0.00 C ATOM 851 C ILE A 54 -0.131 -12.630 -0.427 1.00 0.00 C ATOM 852 O ILE A 54 0.203 -13.811 -0.501 1.00 0.00 O ATOM 853 CB ILE A 54 1.599 -10.873 -0.841 1.00 0.00 C ATOM 854 CG1 ILE A 54 2.118 -9.818 -1.820 1.00 0.00 C ATOM 855 CG2 ILE A 54 2.694 -11.862 -0.487 1.00 0.00 C ATOM 856 CD1 ILE A 54 2.620 -10.400 -3.124 1.00 0.00 C ATOM 0 H ILE A 54 -0.427 -9.690 -1.616 1.00 0.00 H new ATOM 0 HA ILE A 54 0.690 -12.135 -2.342 1.00 0.00 H new ATOM 0 HB ILE A 54 1.285 -10.367 0.072 1.00 0.00 H new ATOM 0 HG12 ILE A 54 1.320 -9.107 -2.032 1.00 0.00 H new ATOM 0 HG13 ILE A 54 2.925 -9.259 -1.346 1.00 0.00 H new ATOM 0 HG21 ILE A 54 3.546 -11.327 -0.067 1.00 0.00 H new ATOM 0 HG22 ILE A 54 2.317 -12.576 0.245 1.00 0.00 H new ATOM 0 HG23 ILE A 54 3.008 -12.395 -1.385 1.00 0.00 H new ATOM 0 HD11 ILE A 54 2.973 -9.596 -3.770 1.00 0.00 H new ATOM 0 HD12 ILE A 54 3.440 -11.090 -2.923 1.00 0.00 H new ATOM 0 HD13 ILE A 54 1.810 -10.934 -3.620 1.00 0.00 H new ATOM 868 N ARG A 55 -0.944 -12.164 0.516 1.00 0.00 N ATOM 869 CA ARG A 55 -1.508 -13.033 1.547 1.00 0.00 C ATOM 870 C ARG A 55 -2.045 -14.331 0.946 1.00 0.00 C ATOM 871 O ARG A 55 -1.738 -15.422 1.426 1.00 0.00 O ATOM 872 CB ARG A 55 -2.627 -12.307 2.297 1.00 0.00 C ATOM 873 CG ARG A 55 -2.121 -11.267 3.284 1.00 0.00 C ATOM 874 CD ARG A 55 -3.252 -10.703 4.128 1.00 0.00 C ATOM 875 NE ARG A 55 -2.802 -9.611 4.989 1.00 0.00 N ATOM 876 CZ ARG A 55 -3.483 -9.167 6.042 1.00 0.00 C ATOM 877 NH1 ARG A 55 -4.645 -9.718 6.370 1.00 0.00 N ATOM 878 NH2 ARG A 55 -3.001 -8.171 6.772 1.00 0.00 N ATOM 0 H ARG A 55 -1.228 -11.187 0.589 1.00 0.00 H new ATOM 0 HA ARG A 55 -0.709 -13.285 2.245 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -3.282 -11.821 1.574 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -3.230 -13.041 2.832 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -1.370 -11.716 3.934 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -1.631 -10.458 2.742 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -4.048 -10.345 3.475 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -3.677 -11.497 4.742 1.00 0.00 H new ATOM 0 HE ARG A 55 -1.913 -9.163 4.769 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -5.020 -10.486 5.814 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -5.163 -9.373 7.178 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -2.108 -7.745 6.526 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -3.524 -7.831 7.579 1.00 0.00 H new