USER MOD reduce.3.24.130724 H: found=0, std=0, add=420, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 421 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 52 THR OG1 : rot 160:sc= -0.15 USER MOD Set 1.2: A 61 THR OG1 : rot 180:sc= -0.049 USER MOD Set 2.1: A 57 THR OG1 : rot -83:sc= 0.308 USER MOD Set 2.2: A 59 THR OG1 : rot 180:sc= 0.294 USER MOD Single : A 9 MET CE :methyl -108:sc= -0.222 (180deg=-3.12!) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.0888 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0886 K(o=-0.089,f=-1.5!) USER MOD Single : A 18 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0742) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.181 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.0756 USER MOD Single : A 33 THR OG1 : rot -120:sc=-0.00801 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 156:sc= -0.0985 (180deg=-0.824) USER MOD Single : A 40 GLN : amide:sc=-0.00927 X(o=-0.0093,f=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc= -0.429 K(o=-0.43,f=-1.7) USER MOD Single : A 53 TYR OH : rot 30:sc= -0.273 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 9 -9.146 -19.556 1.241 1.00 25.22 N ATOM 2 CA MET A 9 -10.085 -19.971 2.277 1.00 55.22 C ATOM 3 C MET A 9 -10.497 -18.785 3.144 1.00 2.22 C ATOM 4 O MET A 9 -9.760 -17.805 3.264 1.00 44.42 O ATOM 5 CB MET A 9 -9.466 -21.065 3.149 1.00 70.33 C ATOM 6 CG MET A 9 -8.038 -20.768 3.574 1.00 65.01 C ATOM 7 SD MET A 9 -7.307 -22.105 4.537 1.00 62.51 S ATOM 8 CE MET A 9 -6.523 -23.065 3.244 1.00 44.12 C ATOM 0 HA MET A 9 -10.975 -20.367 1.788 1.00 55.22 H new ATOM 0 HB2 MET A 9 -10.081 -21.200 4.039 1.00 70.33 H new ATOM 0 HB3 MET A 9 -9.485 -22.008 2.603 1.00 70.33 H new ATOM 0 HG2 MET A 9 -7.429 -20.589 2.688 1.00 65.01 H new ATOM 0 HG3 MET A 9 -8.022 -19.851 4.163 1.00 65.01 H new ATOM 0 HE1 MET A 9 -7.077 -23.991 3.091 1.00 44.12 H new ATOM 0 HE2 MET A 9 -6.515 -22.490 2.318 1.00 44.12 H new ATOM 0 HE3 MET A 9 -5.499 -23.299 3.535 1.00 44.12 H new ATOM 18 N THR A 10 -11.678 -18.880 3.747 1.00 45.20 N ATOM 19 CA THR A 10 -12.188 -17.814 4.601 1.00 61.31 C ATOM 20 C THR A 10 -12.031 -18.169 6.076 1.00 34.02 C ATOM 21 O THR A 10 -12.302 -19.298 6.485 1.00 71.22 O ATOM 22 CB THR A 10 -13.672 -17.522 4.310 1.00 42.22 C ATOM 23 OG1 THR A 10 -13.847 -17.208 2.924 1.00 75.33 O ATOM 24 CG2 THR A 10 -14.173 -16.367 5.164 1.00 3.24 C ATOM 0 H THR A 10 -12.299 -19.684 3.660 1.00 45.20 H new ATOM 0 HA THR A 10 -11.600 -16.923 4.380 1.00 61.31 H new ATOM 0 HB THR A 10 -14.250 -18.413 4.556 1.00 42.22 H new ATOM 0 HG1 THR A 10 -14.793 -17.025 2.747 1.00 75.33 H new ATOM 0 HG21 THR A 10 -15.223 -16.179 4.941 1.00 3.24 H new ATOM 0 HG22 THR A 10 -14.065 -16.621 6.219 1.00 3.24 H new ATOM 0 HG23 THR A 10 -13.590 -15.473 4.945 1.00 3.24 H new ATOM 32 N PHE A 11 -11.592 -17.198 6.869 1.00 45.22 N ATOM 33 CA PHE A 11 -11.399 -17.408 8.300 1.00 71.20 C ATOM 34 C PHE A 11 -12.188 -16.386 9.111 1.00 71.13 C ATOM 35 O PHE A 11 -12.738 -15.431 8.562 1.00 43.45 O ATOM 36 CB PHE A 11 -9.913 -17.321 8.653 1.00 21.33 C ATOM 37 CG PHE A 11 -9.206 -18.644 8.606 1.00 74.31 C ATOM 38 CD1 PHE A 11 -8.251 -18.902 7.635 1.00 70.32 C ATOM 39 CD2 PHE A 11 -9.496 -19.633 9.533 1.00 43.32 C ATOM 40 CE1 PHE A 11 -7.599 -20.119 7.589 1.00 3.44 C ATOM 41 CE2 PHE A 11 -8.845 -20.851 9.493 1.00 63.33 C ATOM 42 CZ PHE A 11 -7.897 -21.096 8.519 1.00 4.11 C ATOM 0 H PHE A 11 -11.363 -16.258 6.546 1.00 45.22 H new ATOM 0 HA PHE A 11 -11.767 -18.403 8.549 1.00 71.20 H new ATOM 0 HB2 PHE A 11 -9.424 -16.633 7.964 1.00 21.33 H new ATOM 0 HB3 PHE A 11 -9.810 -16.899 9.652 1.00 21.33 H new ATOM 0 HD1 PHE A 11 -8.014 -18.142 6.905 1.00 70.32 H new ATOM 0 HD2 PHE A 11 -10.239 -19.449 10.295 1.00 43.32 H new ATOM 0 HE1 PHE A 11 -6.857 -20.306 6.827 1.00 3.44 H new ATOM 0 HE2 PHE A 11 -9.078 -21.612 10.224 1.00 63.33 H new ATOM 0 HZ PHE A 11 -7.390 -22.049 8.485 1.00 4.11 H new ATOM 52 N LYS A 12 -12.240 -16.593 10.423 1.00 2.21 N ATOM 53 CA LYS A 12 -12.960 -15.690 11.313 1.00 21.43 C ATOM 54 C LYS A 12 -12.107 -15.322 12.522 1.00 33.24 C ATOM 55 O LYS A 12 -11.463 -16.182 13.125 1.00 44.41 O ATOM 56 CB LYS A 12 -14.269 -16.335 11.776 1.00 14.14 C ATOM 57 CG LYS A 12 -15.356 -15.329 12.113 1.00 54.40 C ATOM 58 CD LYS A 12 -16.327 -15.881 13.144 1.00 33.22 C ATOM 59 CE LYS A 12 -17.477 -16.625 12.482 1.00 11.53 C ATOM 60 NZ LYS A 12 -18.567 -16.934 13.449 1.00 71.25 N1+ ATOM 0 H LYS A 12 -11.792 -17.379 10.893 1.00 2.21 H new ATOM 0 HA LYS A 12 -13.186 -14.778 10.760 1.00 21.43 H new ATOM 0 HB2 LYS A 12 -14.632 -17.002 10.994 1.00 14.14 H new ATOM 0 HB3 LYS A 12 -14.071 -16.951 12.653 1.00 14.14 H new ATOM 0 HG2 LYS A 12 -14.901 -14.414 12.493 1.00 54.40 H new ATOM 0 HG3 LYS A 12 -15.899 -15.062 11.207 1.00 54.40 H new ATOM 0 HD2 LYS A 12 -15.799 -16.553 13.820 1.00 33.22 H new ATOM 0 HD3 LYS A 12 -16.721 -15.064 13.749 1.00 33.22 H new ATOM 0 HE2 LYS A 12 -17.876 -16.024 11.665 1.00 11.53 H new ATOM 0 HE3 LYS A 12 -17.106 -17.552 12.044 1.00 11.53 H new ATOM 0 HZ1 LYS A 12 -19.332 -17.441 12.960 1.00 71.25 H new ATOM 0 HZ2 LYS A 12 -18.193 -17.529 14.216 1.00 71.25 H new ATOM 0 HZ3 LYS A 12 -18.939 -16.048 13.848 1.00 71.25 H new ATOM 74 N LEU A 13 -12.107 -14.041 12.873 1.00 15.12 N ATOM 75 CA LEU A 13 -11.334 -13.559 14.012 1.00 30.32 C ATOM 76 C LEU A 13 -12.202 -12.721 14.945 1.00 54.04 C ATOM 77 O LEU A 13 -12.752 -11.696 14.543 1.00 14.41 O ATOM 78 CB LEU A 13 -10.140 -12.733 13.530 1.00 23.33 C ATOM 79 CG LEU A 13 -8.966 -12.619 14.503 1.00 71.13 C ATOM 80 CD1 LEU A 13 -7.689 -12.262 13.760 1.00 2.24 C ATOM 81 CD2 LEU A 13 -9.264 -11.585 15.580 1.00 33.20 C ATOM 0 H LEU A 13 -12.634 -13.317 12.385 1.00 15.12 H new ATOM 0 HA LEU A 13 -10.970 -14.425 14.565 1.00 30.32 H new ATOM 0 HB2 LEU A 13 -9.774 -13.168 12.600 1.00 23.33 H new ATOM 0 HB3 LEU A 13 -10.490 -11.728 13.295 1.00 23.33 H new ATOM 0 HG LEU A 13 -8.824 -13.587 14.984 1.00 71.13 H new ATOM 0 HD11 LEU A 13 -6.865 -12.185 14.469 1.00 2.24 H new ATOM 0 HD12 LEU A 13 -7.466 -13.037 13.027 1.00 2.24 H new ATOM 0 HD13 LEU A 13 -7.819 -11.307 13.251 1.00 2.24 H new ATOM 0 HD21 LEU A 13 -8.418 -11.517 16.263 1.00 33.20 H new ATOM 0 HD22 LEU A 13 -9.434 -10.614 15.115 1.00 33.20 H new ATOM 0 HD23 LEU A 13 -10.155 -11.883 16.134 1.00 33.20 H new ATOM 93 N ILE A 14 -12.320 -13.164 16.192 1.00 42.13 N ATOM 94 CA ILE A 14 -13.119 -12.454 17.183 1.00 22.53 C ATOM 95 C ILE A 14 -12.278 -11.423 17.930 1.00 20.35 C ATOM 96 O ILE A 14 -11.385 -11.777 18.700 1.00 31.15 O ATOM 97 CB ILE A 14 -13.746 -13.424 18.200 1.00 63.32 C ATOM 98 CG1 ILE A 14 -14.430 -14.585 17.477 1.00 53.10 C ATOM 99 CG2 ILE A 14 -14.739 -12.689 19.090 1.00 12.25 C ATOM 100 CD1 ILE A 14 -15.525 -14.147 16.531 1.00 23.21 C ATOM 0 H ILE A 14 -11.872 -14.012 16.540 1.00 42.13 H new ATOM 0 HA ILE A 14 -13.916 -11.945 16.641 1.00 22.53 H new ATOM 0 HB ILE A 14 -12.953 -13.829 18.829 1.00 63.32 H new ATOM 0 HG12 ILE A 14 -13.681 -15.146 16.918 1.00 53.10 H new ATOM 0 HG13 ILE A 14 -14.851 -15.266 18.217 1.00 53.10 H new ATOM 0 HG21 ILE A 14 -15.174 -13.388 19.804 1.00 12.25 H new ATOM 0 HG22 ILE A 14 -14.225 -11.893 19.629 1.00 12.25 H new ATOM 0 HG23 ILE A 14 -15.530 -12.259 18.475 1.00 12.25 H new ATOM 0 HD11 ILE A 14 -15.965 -15.023 16.054 1.00 23.21 H new ATOM 0 HD12 ILE A 14 -16.294 -13.612 17.088 1.00 23.21 H new ATOM 0 HD13 ILE A 14 -15.106 -13.490 15.768 1.00 23.21 H new ATOM 112 N ILE A 15 -12.573 -10.149 17.699 1.00 72.01 N ATOM 113 CA ILE A 15 -11.846 -9.067 18.352 1.00 44.34 C ATOM 114 C ILE A 15 -12.392 -8.806 19.753 1.00 3.12 C ATOM 115 O ILE A 15 -13.526 -8.360 19.914 1.00 5.14 O ATOM 116 CB ILE A 15 -11.920 -7.764 17.534 1.00 60.41 C ATOM 117 CG1 ILE A 15 -11.418 -8.003 16.108 1.00 21.24 C ATOM 118 CG2 ILE A 15 -11.108 -6.668 18.210 1.00 55.42 C ATOM 119 CD1 ILE A 15 -11.536 -6.788 15.215 1.00 34.54 C ATOM 0 H ILE A 15 -13.310 -9.840 17.065 1.00 72.01 H new ATOM 0 HA ILE A 15 -10.805 -9.383 18.422 1.00 44.34 H new ATOM 0 HB ILE A 15 -12.960 -7.441 17.484 1.00 60.41 H new ATOM 0 HG12 ILE A 15 -10.375 -8.316 16.146 1.00 21.24 H new ATOM 0 HG13 ILE A 15 -11.981 -8.825 15.666 1.00 21.24 H new ATOM 0 HG21 ILE A 15 -11.170 -5.753 17.620 1.00 55.42 H new ATOM 0 HG22 ILE A 15 -11.505 -6.484 19.208 1.00 55.42 H new ATOM 0 HG23 ILE A 15 -10.067 -6.981 18.286 1.00 55.42 H new ATOM 0 HD11 ILE A 15 -11.162 -7.030 14.220 1.00 34.54 H new ATOM 0 HD12 ILE A 15 -12.581 -6.487 15.146 1.00 34.54 H new ATOM 0 HD13 ILE A 15 -10.950 -5.970 15.634 1.00 34.54 H new ATOM 131 N ASN A 16 -11.573 -9.086 20.762 1.00 60.12 N ATOM 132 CA ASN A 16 -11.973 -8.880 22.149 1.00 11.04 C ATOM 133 C ASN A 16 -10.923 -8.071 22.903 1.00 13.01 C ATOM 134 O ASN A 16 -10.008 -8.629 23.506 1.00 61.40 O ATOM 135 CB ASN A 16 -12.191 -10.227 22.843 1.00 25.41 C ATOM 136 CG ASN A 16 -13.217 -10.143 23.959 1.00 12.13 C ATOM 137 OD1 ASN A 16 -13.699 -9.060 24.292 1.00 15.52 O ATOM 138 ND2 ASN A 16 -13.554 -11.288 24.539 1.00 71.04 N ATOM 0 H ASN A 16 -10.630 -9.456 20.645 1.00 60.12 H new ATOM 0 HA ASN A 16 -12.908 -8.321 22.153 1.00 11.04 H new ATOM 0 HB2 ASN A 16 -12.517 -10.963 22.108 1.00 25.41 H new ATOM 0 HB3 ASN A 16 -11.244 -10.581 23.250 1.00 25.41 H new ATOM 0 HD21 ASN A 16 -14.239 -11.295 25.295 1.00 71.04 H new ATOM 0 HD22 ASN A 16 -13.128 -12.161 24.229 1.00 71.04 H new ATOM 145 N GLY A 17 -11.064 -6.749 22.866 1.00 21.43 N ATOM 146 CA GLY A 17 -10.121 -5.883 23.550 1.00 34.54 C ATOM 147 C GLY A 17 -10.768 -4.610 24.059 1.00 24.01 C ATOM 148 O GLY A 17 -11.993 -4.512 24.132 1.00 42.44 O ATOM 0 H GLY A 17 -11.814 -6.263 22.375 1.00 21.43 H new ATOM 0 HA2 GLY A 17 -9.679 -6.422 24.388 1.00 34.54 H new ATOM 0 HA3 GLY A 17 -9.308 -5.627 22.870 1.00 34.54 H new ATOM 152 N LYS A 18 -9.943 -3.630 24.414 1.00 71.13 N ATOM 153 CA LYS A 18 -10.440 -2.357 24.920 1.00 52.20 C ATOM 154 C LYS A 18 -10.643 -1.362 23.782 1.00 55.11 C ATOM 155 O LYS A 18 -11.735 -0.819 23.605 1.00 12.41 O ATOM 156 CB LYS A 18 -9.467 -1.778 25.950 1.00 24.34 C ATOM 157 CG LYS A 18 -9.075 -2.764 27.037 1.00 63.53 C ATOM 158 CD LYS A 18 -10.280 -3.198 27.856 1.00 1.43 C ATOM 159 CE LYS A 18 -9.860 -3.818 29.179 1.00 70.43 C ATOM 160 NZ LYS A 18 -8.941 -4.974 28.984 1.00 22.11 N1+ ATOM 0 H LYS A 18 -8.926 -3.694 24.360 1.00 71.13 H new ATOM 0 HA LYS A 18 -11.402 -2.536 25.400 1.00 52.20 H new ATOM 0 HB2 LYS A 18 -8.567 -1.439 25.437 1.00 24.34 H new ATOM 0 HB3 LYS A 18 -9.920 -0.901 26.413 1.00 24.34 H new ATOM 0 HG2 LYS A 18 -8.607 -3.638 26.585 1.00 63.53 H new ATOM 0 HG3 LYS A 18 -8.333 -2.308 27.693 1.00 63.53 H new ATOM 0 HD2 LYS A 18 -10.923 -2.338 28.044 1.00 1.43 H new ATOM 0 HD3 LYS A 18 -10.869 -3.917 27.286 1.00 1.43 H new ATOM 0 HE2 LYS A 18 -9.369 -3.064 29.794 1.00 70.43 H new ATOM 0 HE3 LYS A 18 -10.745 -4.146 29.724 1.00 70.43 H new ATOM 0 HZ1 LYS A 18 -8.799 -5.462 29.892 1.00 22.11 H new ATOM 0 HZ2 LYS A 18 -9.356 -5.635 28.297 1.00 22.11 H new ATOM 0 HZ3 LYS A 18 -8.025 -4.633 28.627 1.00 22.11 H new ATOM 174 N THR A 19 -9.586 -1.126 23.012 1.00 41.51 N ATOM 175 CA THR A 19 -9.648 -0.197 21.891 1.00 51.42 C ATOM 176 C THR A 19 -10.512 -0.752 20.764 1.00 1.04 C ATOM 177 O THR A 19 -11.376 -0.054 20.230 1.00 53.32 O ATOM 178 CB THR A 19 -8.244 0.114 21.340 1.00 42.42 C ATOM 179 OG1 THR A 19 -7.375 0.507 22.408 1.00 61.23 O ATOM 180 CG2 THR A 19 -8.304 1.220 20.297 1.00 4.23 C ATOM 0 H THR A 19 -8.675 -1.566 23.145 1.00 41.51 H new ATOM 0 HA THR A 19 -10.094 0.723 22.268 1.00 51.42 H new ATOM 0 HB THR A 19 -7.855 -0.788 20.868 1.00 42.42 H new ATOM 0 HG1 THR A 19 -6.484 0.701 22.050 1.00 61.23 H new ATOM 0 HG21 THR A 19 -7.300 1.422 19.923 1.00 4.23 H new ATOM 0 HG22 THR A 19 -8.943 0.907 19.471 1.00 4.23 H new ATOM 0 HG23 THR A 19 -8.711 2.124 20.749 1.00 4.23 H new ATOM 188 N LEU A 20 -10.276 -2.010 20.408 1.00 34.22 N ATOM 189 CA LEU A 20 -11.034 -2.659 19.344 1.00 63.10 C ATOM 190 C LEU A 20 -11.997 -3.693 19.916 1.00 35.53 C ATOM 191 O LEU A 20 -11.690 -4.370 20.897 1.00 70.32 O ATOM 192 CB LEU A 20 -10.083 -3.326 18.348 1.00 12.42 C ATOM 193 CG LEU A 20 -9.477 -2.412 17.282 1.00 10.52 C ATOM 194 CD1 LEU A 20 -8.516 -3.189 16.396 1.00 42.02 C ATOM 195 CD2 LEU A 20 -10.574 -1.768 16.446 1.00 43.51 C ATOM 0 H LEU A 20 -9.566 -2.601 20.841 1.00 34.22 H new ATOM 0 HA LEU A 20 -11.615 -1.896 18.827 1.00 63.10 H new ATOM 0 HB2 LEU A 20 -9.269 -3.788 18.907 1.00 12.42 H new ATOM 0 HB3 LEU A 20 -10.621 -4.130 17.845 1.00 12.42 H new ATOM 0 HG LEU A 20 -8.918 -1.622 17.783 1.00 10.52 H new ATOM 0 HD11 LEU A 20 -8.095 -2.522 15.644 1.00 42.02 H new ATOM 0 HD12 LEU A 20 -7.712 -3.602 17.006 1.00 42.02 H new ATOM 0 HD13 LEU A 20 -9.051 -4.000 15.903 1.00 42.02 H new ATOM 0 HD21 LEU A 20 -10.125 -1.121 15.693 1.00 43.51 H new ATOM 0 HD22 LEU A 20 -11.160 -2.545 15.955 1.00 43.51 H new ATOM 0 HD23 LEU A 20 -11.224 -1.177 17.091 1.00 43.51 H new ATOM 207 N LYS A 21 -13.166 -3.812 19.294 1.00 21.43 N ATOM 208 CA LYS A 21 -14.175 -4.766 19.738 1.00 21.33 C ATOM 209 C LYS A 21 -15.101 -5.153 18.588 1.00 60.43 C ATOM 210 O LYS A 21 -15.449 -4.320 17.752 1.00 63.44 O ATOM 211 CB LYS A 21 -14.993 -4.177 20.889 1.00 55.53 C ATOM 212 CG LYS A 21 -15.701 -2.881 20.532 1.00 4.33 C ATOM 213 CD LYS A 21 -16.342 -2.241 21.751 1.00 61.32 C ATOM 214 CE LYS A 21 -16.932 -0.879 21.420 1.00 60.53 C ATOM 215 NZ LYS A 21 -18.196 -0.996 20.644 1.00 75.34 N1+ ATOM 0 H LYS A 21 -13.437 -3.259 18.481 1.00 21.43 H new ATOM 0 HA LYS A 21 -13.662 -5.663 20.087 1.00 21.33 H new ATOM 0 HB2 LYS A 21 -15.734 -4.910 21.209 1.00 55.53 H new ATOM 0 HB3 LYS A 21 -14.333 -3.999 21.738 1.00 55.53 H new ATOM 0 HG2 LYS A 21 -14.988 -2.186 20.088 1.00 4.33 H new ATOM 0 HG3 LYS A 21 -16.465 -3.078 19.780 1.00 4.33 H new ATOM 0 HD2 LYS A 21 -17.125 -2.894 22.137 1.00 61.32 H new ATOM 0 HD3 LYS A 21 -15.598 -2.134 22.541 1.00 61.32 H new ATOM 0 HE2 LYS A 21 -17.122 -0.332 22.343 1.00 60.53 H new ATOM 0 HE3 LYS A 21 -16.208 -0.299 20.849 1.00 60.53 H new ATOM 0 HZ1 LYS A 21 -18.566 -0.046 20.438 1.00 75.34 H new ATOM 0 HZ2 LYS A 21 -18.010 -1.496 19.751 1.00 75.34 H new ATOM 0 HZ3 LYS A 21 -18.896 -1.528 21.199 1.00 75.34 H new ATOM 229 N GLY A 22 -15.497 -6.422 18.554 1.00 22.24 N ATOM 230 CA GLY A 22 -16.380 -6.895 17.505 1.00 13.53 C ATOM 231 C GLY A 22 -15.913 -8.205 16.901 1.00 12.33 C ATOM 232 O GLY A 22 -15.387 -9.066 17.604 1.00 22.45 O ATOM 0 H GLY A 22 -15.222 -7.130 19.234 1.00 22.24 H new ATOM 0 HA2 GLY A 22 -17.384 -7.022 17.910 1.00 13.53 H new ATOM 0 HA3 GLY A 22 -16.445 -6.140 16.721 1.00 13.53 H new ATOM 236 N GLU A 23 -16.107 -8.356 15.595 1.00 55.04 N ATOM 237 CA GLU A 23 -15.704 -9.571 14.898 1.00 22.00 C ATOM 238 C GLU A 23 -15.670 -9.349 13.389 1.00 41.13 C ATOM 239 O GLU A 23 -16.272 -8.405 12.875 1.00 33.05 O ATOM 240 CB GLU A 23 -16.659 -10.719 15.234 1.00 73.21 C ATOM 241 CG GLU A 23 -18.126 -10.350 15.095 1.00 40.15 C ATOM 242 CD GLU A 23 -19.052 -11.512 15.395 1.00 51.12 C ATOM 243 OE1 GLU A 23 -19.633 -11.538 16.500 1.00 23.04 O ATOM 244 OE2 GLU A 23 -19.195 -12.397 14.525 1.00 74.14 O1- ATOM 0 H GLU A 23 -16.541 -7.652 14.998 1.00 55.04 H new ATOM 0 HA GLU A 23 -14.700 -9.833 15.231 1.00 22.00 H new ATOM 0 HB2 GLU A 23 -16.442 -11.564 14.581 1.00 73.21 H new ATOM 0 HB3 GLU A 23 -16.471 -11.050 16.256 1.00 73.21 H new ATOM 0 HG2 GLU A 23 -18.354 -9.525 15.770 1.00 40.15 H new ATOM 0 HG3 GLU A 23 -18.313 -9.994 14.082 1.00 40.15 H new ATOM 251 N THR A 24 -14.961 -10.224 12.684 1.00 60.32 N ATOM 252 CA THR A 24 -14.845 -10.123 11.234 1.00 25.32 C ATOM 253 C THR A 24 -14.150 -11.348 10.651 1.00 65.41 C ATOM 254 O THR A 24 -13.578 -12.157 11.381 1.00 73.40 O ATOM 255 CB THR A 24 -14.069 -8.859 10.819 1.00 52.33 C ATOM 256 OG1 THR A 24 -14.149 -8.678 9.400 1.00 13.43 O ATOM 257 CG2 THR A 24 -12.610 -8.957 11.241 1.00 52.42 C ATOM 0 H THR A 24 -14.458 -11.011 13.093 1.00 60.32 H new ATOM 0 HA THR A 24 -15.859 -10.063 10.839 1.00 25.32 H new ATOM 0 HB THR A 24 -14.520 -8.002 11.320 1.00 52.33 H new ATOM 0 HG1 THR A 24 -13.655 -7.871 9.145 1.00 13.43 H new ATOM 0 HG21 THR A 24 -12.082 -8.053 10.937 1.00 52.42 H new ATOM 0 HG22 THR A 24 -12.551 -9.065 12.324 1.00 52.42 H new ATOM 0 HG23 THR A 24 -12.151 -9.823 10.764 1.00 52.42 H new ATOM 265 N THR A 25 -14.202 -11.479 9.328 1.00 73.42 N ATOM 266 CA THR A 25 -13.578 -12.606 8.647 1.00 54.14 C ATOM 267 C THR A 25 -12.328 -12.167 7.893 1.00 20.24 C ATOM 268 O THR A 25 -12.056 -10.974 7.759 1.00 21.12 O ATOM 269 CB THR A 25 -14.551 -13.274 7.660 1.00 10.51 C ATOM 270 OG1 THR A 25 -15.112 -12.291 6.782 1.00 15.43 O ATOM 271 CG2 THR A 25 -15.668 -13.993 8.403 1.00 35.12 C ATOM 0 H THR A 25 -14.670 -10.818 8.708 1.00 73.42 H new ATOM 0 HA THR A 25 -13.301 -13.327 9.416 1.00 54.14 H new ATOM 0 HB THR A 25 -13.994 -14.006 7.076 1.00 10.51 H new ATOM 0 HG1 THR A 25 -15.729 -12.725 6.156 1.00 15.43 H new ATOM 0 HG21 THR A 25 -16.343 -14.457 7.684 1.00 35.12 H new ATOM 0 HG22 THR A 25 -15.241 -14.761 9.048 1.00 35.12 H new ATOM 0 HG23 THR A 25 -16.221 -13.276 9.010 1.00 35.12 H new ATOM 279 N THR A 26 -11.569 -13.140 7.399 1.00 34.41 N ATOM 280 CA THR A 26 -10.346 -12.855 6.659 1.00 23.42 C ATOM 281 C THR A 26 -10.055 -13.949 5.637 1.00 1.43 C ATOM 282 O THR A 26 -9.815 -15.099 5.998 1.00 70.12 O ATOM 283 CB THR A 26 -9.137 -12.714 7.602 1.00 73.24 C ATOM 284 OG1 THR A 26 -9.430 -11.770 8.637 1.00 42.35 O ATOM 285 CG2 THR A 26 -7.901 -12.267 6.835 1.00 5.44 C ATOM 0 H THR A 26 -11.780 -14.133 7.498 1.00 34.41 H new ATOM 0 HA THR A 26 -10.504 -11.909 6.141 1.00 23.42 H new ATOM 0 HB THR A 26 -8.936 -13.689 8.047 1.00 73.24 H new ATOM 0 HG1 THR A 26 -8.657 -11.688 9.233 1.00 42.35 H new ATOM 0 HG21 THR A 26 -7.060 -12.174 7.522 1.00 5.44 H new ATOM 0 HG22 THR A 26 -7.663 -13.003 6.067 1.00 5.44 H new ATOM 0 HG23 THR A 26 -8.093 -11.303 6.365 1.00 5.44 H new ATOM 293 N GLU A 27 -10.077 -13.579 4.360 1.00 32.30 N ATOM 294 CA GLU A 27 -9.815 -14.530 3.286 1.00 63.52 C ATOM 295 C GLU A 27 -8.321 -14.608 2.980 1.00 43.23 C ATOM 296 O GLU A 27 -7.758 -13.707 2.359 1.00 74.31 O ATOM 297 CB GLU A 27 -10.586 -14.135 2.024 1.00 70.54 C ATOM 298 CG GLU A 27 -12.068 -14.463 2.089 1.00 43.32 C ATOM 299 CD GLU A 27 -12.885 -13.347 2.709 1.00 43.31 C ATOM 300 OE1 GLU A 27 -13.389 -13.538 3.836 1.00 4.11 O ATOM 301 OE2 GLU A 27 -13.022 -12.284 2.069 1.00 22.03 O1- ATOM 0 H GLU A 27 -10.273 -12.629 4.045 1.00 32.30 H new ATOM 0 HA GLU A 27 -10.152 -15.513 3.616 1.00 63.52 H new ATOM 0 HB2 GLU A 27 -10.466 -13.065 1.855 1.00 70.54 H new ATOM 0 HB3 GLU A 27 -10.147 -14.644 1.166 1.00 70.54 H new ATOM 0 HG2 GLU A 27 -12.437 -14.662 1.083 1.00 43.32 H new ATOM 0 HG3 GLU A 27 -12.209 -15.376 2.667 1.00 43.32 H new ATOM 308 N ALA A 28 -7.689 -15.690 3.420 1.00 74.12 N ATOM 309 CA ALA A 28 -6.262 -15.886 3.192 1.00 14.14 C ATOM 310 C ALA A 28 -5.984 -17.266 2.606 1.00 53.14 C ATOM 311 O ALA A 28 -6.898 -18.072 2.429 1.00 13.53 O ATOM 312 CB ALA A 28 -5.489 -15.695 4.489 1.00 23.24 C ATOM 0 H ALA A 28 -8.142 -16.444 3.936 1.00 74.12 H new ATOM 0 HA ALA A 28 -5.929 -15.140 2.470 1.00 14.14 H new ATOM 0 HB1 ALA A 28 -4.425 -15.844 4.304 1.00 23.24 H new ATOM 0 HB2 ALA A 28 -5.654 -14.685 4.865 1.00 23.24 H new ATOM 0 HB3 ALA A 28 -5.834 -16.418 5.228 1.00 23.24 H new ATOM 318 N VAL A 29 -4.717 -17.533 2.306 1.00 12.53 N ATOM 319 CA VAL A 29 -4.319 -18.816 1.741 1.00 53.42 C ATOM 320 C VAL A 29 -4.156 -19.870 2.830 1.00 41.52 C ATOM 321 O VAL A 29 -4.400 -21.055 2.603 1.00 0.11 O ATOM 322 CB VAL A 29 -2.999 -18.698 0.954 1.00 63.21 C ATOM 323 CG1 VAL A 29 -1.854 -18.331 1.886 1.00 70.40 C ATOM 324 CG2 VAL A 29 -2.703 -19.994 0.215 1.00 54.14 C ATOM 0 H VAL A 29 -3.948 -16.877 2.445 1.00 12.53 H new ATOM 0 HA VAL A 29 -5.113 -19.122 1.060 1.00 53.42 H new ATOM 0 HB VAL A 29 -3.104 -17.902 0.216 1.00 63.21 H new ATOM 0 HG11 VAL A 29 -0.930 -18.252 1.313 1.00 70.40 H new ATOM 0 HG12 VAL A 29 -2.067 -17.375 2.365 1.00 70.40 H new ATOM 0 HG13 VAL A 29 -1.744 -19.102 2.648 1.00 70.40 H new ATOM 0 HG21 VAL A 29 -1.768 -19.893 -0.336 1.00 54.14 H new ATOM 0 HG22 VAL A 29 -2.616 -20.810 0.932 1.00 54.14 H new ATOM 0 HG23 VAL A 29 -3.513 -20.208 -0.482 1.00 54.14 H new ATOM 334 N ASP A 30 -3.742 -19.431 4.013 1.00 70.43 N ATOM 335 CA ASP A 30 -3.548 -20.336 5.140 1.00 73.32 C ATOM 336 C ASP A 30 -3.874 -19.641 6.458 1.00 34.55 C ATOM 337 O ASP A 30 -3.984 -18.416 6.515 1.00 33.13 O ATOM 338 CB ASP A 30 -2.109 -20.854 5.164 1.00 34.04 C ATOM 339 CG ASP A 30 -1.836 -21.856 4.060 1.00 22.35 C ATOM 340 OD1 ASP A 30 -0.821 -21.697 3.351 1.00 10.52 O ATOM 341 OD2 ASP A 30 -2.638 -22.801 3.906 1.00 12.45 O1- ATOM 0 H ASP A 30 -3.534 -18.453 4.217 1.00 70.43 H new ATOM 0 HA ASP A 30 -4.227 -21.180 5.018 1.00 73.32 H new ATOM 0 HB2 ASP A 30 -1.422 -20.014 5.066 1.00 34.04 H new ATOM 0 HB3 ASP A 30 -1.909 -21.318 6.130 1.00 34.04 H new ATOM 346 N ALA A 31 -4.026 -20.431 7.517 1.00 52.43 N ATOM 347 CA ALA A 31 -4.337 -19.890 8.834 1.00 61.11 C ATOM 348 C ALA A 31 -3.294 -18.869 9.269 1.00 62.31 C ATOM 349 O ALA A 31 -3.629 -17.821 9.820 1.00 72.41 O ATOM 350 CB ALA A 31 -4.437 -21.015 9.855 1.00 3.03 C ATOM 0 H ALA A 31 -3.939 -21.447 7.488 1.00 52.43 H new ATOM 0 HA ALA A 31 -5.299 -19.382 8.773 1.00 61.11 H new ATOM 0 HB1 ALA A 31 -4.670 -20.598 10.835 1.00 3.03 H new ATOM 0 HB2 ALA A 31 -5.226 -21.706 9.558 1.00 3.03 H new ATOM 0 HB3 ALA A 31 -3.487 -21.548 9.904 1.00 3.03 H new ATOM 356 N ALA A 32 -2.027 -19.181 9.020 1.00 53.21 N ATOM 357 CA ALA A 32 -0.933 -18.289 9.386 1.00 75.24 C ATOM 358 C ALA A 32 -0.992 -16.993 8.586 1.00 53.21 C ATOM 359 O ALA A 32 -0.507 -15.952 9.032 1.00 32.14 O ATOM 360 CB ALA A 32 0.405 -18.981 9.175 1.00 74.13 C ATOM 0 H ALA A 32 -1.732 -20.045 8.566 1.00 53.21 H new ATOM 0 HA ALA A 32 -1.038 -18.039 10.442 1.00 75.24 H new ATOM 0 HB1 ALA A 32 1.213 -18.304 9.452 1.00 74.13 H new ATOM 0 HB2 ALA A 32 0.453 -19.876 9.795 1.00 74.13 H new ATOM 0 HB3 ALA A 32 0.509 -19.260 8.126 1.00 74.13 H new ATOM 366 N THR A 33 -1.590 -17.060 7.400 1.00 2.33 N ATOM 367 CA THR A 33 -1.710 -15.892 6.537 1.00 44.21 C ATOM 368 C THR A 33 -2.866 -15.001 6.977 1.00 51.53 C ATOM 369 O THR A 33 -2.717 -13.784 7.090 1.00 72.34 O ATOM 370 CB THR A 33 -1.922 -16.300 5.066 1.00 63.41 C ATOM 371 OG1 THR A 33 -1.181 -17.490 4.776 1.00 42.41 O ATOM 372 CG2 THR A 33 -1.486 -15.184 4.128 1.00 40.45 C ATOM 0 H THR A 33 -1.999 -17.912 7.016 1.00 2.33 H new ATOM 0 HA THR A 33 -0.775 -15.338 6.622 1.00 44.21 H new ATOM 0 HB THR A 33 -2.985 -16.488 4.913 1.00 63.41 H new ATOM 0 HG1 THR A 33 -0.538 -17.308 4.059 1.00 42.41 H new ATOM 0 HG21 THR A 33 -1.645 -15.494 3.095 1.00 40.45 H new ATOM 0 HG22 THR A 33 -2.072 -14.288 4.332 1.00 40.45 H new ATOM 0 HG23 THR A 33 -0.429 -14.970 4.284 1.00 40.45 H new ATOM 380 N ALA A 34 -4.019 -15.614 7.224 1.00 14.43 N ATOM 381 CA ALA A 34 -5.200 -14.876 7.653 1.00 52.31 C ATOM 382 C ALA A 34 -4.885 -13.987 8.852 1.00 14.13 C ATOM 383 O ALA A 34 -5.308 -12.833 8.908 1.00 15.02 O ATOM 384 CB ALA A 34 -6.330 -15.837 7.989 1.00 63.31 C ATOM 0 H ALA A 34 -4.160 -16.620 7.134 1.00 14.43 H new ATOM 0 HA ALA A 34 -5.516 -14.235 6.830 1.00 52.31 H new ATOM 0 HB1 ALA A 34 -7.206 -15.272 8.308 1.00 63.31 H new ATOM 0 HB2 ALA A 34 -6.580 -16.427 7.107 1.00 63.31 H new ATOM 0 HB3 ALA A 34 -6.015 -16.502 8.793 1.00 63.31 H new ATOM 390 N GLU A 35 -4.142 -14.534 9.810 1.00 23.25 N ATOM 391 CA GLU A 35 -3.773 -13.789 11.008 1.00 61.13 C ATOM 392 C GLU A 35 -2.875 -12.606 10.659 1.00 54.43 C ATOM 393 O GLU A 35 -3.035 -11.510 11.197 1.00 43.12 O ATOM 394 CB GLU A 35 -3.063 -14.707 12.006 1.00 10.44 C ATOM 395 CG GLU A 35 -2.679 -14.014 13.303 1.00 0.41 C ATOM 396 CD GLU A 35 -1.623 -14.775 14.080 1.00 3.15 C ATOM 397 OE1 GLU A 35 -1.029 -14.185 15.007 1.00 70.32 O ATOM 398 OE2 GLU A 35 -1.392 -15.960 13.764 1.00 74.33 O1- ATOM 0 H GLU A 35 -3.785 -15.489 9.780 1.00 23.25 H new ATOM 0 HA GLU A 35 -4.686 -13.406 11.463 1.00 61.13 H new ATOM 0 HB2 GLU A 35 -3.712 -15.553 12.234 1.00 10.44 H new ATOM 0 HB3 GLU A 35 -2.164 -15.111 11.540 1.00 10.44 H new ATOM 0 HG2 GLU A 35 -2.310 -13.013 13.080 1.00 0.41 H new ATOM 0 HG3 GLU A 35 -3.567 -13.896 13.924 1.00 0.41 H new ATOM 405 N LYS A 36 -1.929 -12.836 9.754 1.00 23.15 N ATOM 406 CA LYS A 36 -1.005 -11.791 9.332 1.00 52.14 C ATOM 407 C LYS A 36 -1.760 -10.593 8.763 1.00 35.55 C ATOM 408 O LYS A 36 -1.268 -9.466 8.794 1.00 40.44 O ATOM 409 CB LYS A 36 -0.031 -12.336 8.284 1.00 72.33 C ATOM 410 CG LYS A 36 0.853 -11.270 7.662 1.00 62.51 C ATOM 411 CD LYS A 36 1.992 -11.884 6.865 1.00 63.21 C ATOM 412 CE LYS A 36 3.190 -10.950 6.794 1.00 13.24 C ATOM 413 NZ LYS A 36 4.120 -11.325 5.693 1.00 11.12 N1+ ATOM 0 H LYS A 36 -1.783 -13.737 9.299 1.00 23.15 H new ATOM 0 HA LYS A 36 -0.444 -11.463 10.207 1.00 52.14 H new ATOM 0 HB2 LYS A 36 0.600 -13.095 8.747 1.00 72.33 H new ATOM 0 HB3 LYS A 36 -0.598 -12.831 7.496 1.00 72.33 H new ATOM 0 HG2 LYS A 36 0.254 -10.634 7.011 1.00 62.51 H new ATOM 0 HG3 LYS A 36 1.260 -10.631 8.446 1.00 62.51 H new ATOM 0 HD2 LYS A 36 2.291 -12.827 7.323 1.00 63.21 H new ATOM 0 HD3 LYS A 36 1.649 -12.114 5.856 1.00 63.21 H new ATOM 0 HE2 LYS A 36 2.845 -9.927 6.645 1.00 13.24 H new ATOM 0 HE3 LYS A 36 3.724 -10.971 7.744 1.00 13.24 H new ATOM 0 HZ1 LYS A 36 4.924 -10.665 5.677 1.00 11.12 H new ATOM 0 HZ2 LYS A 36 4.469 -12.292 5.848 1.00 11.12 H new ATOM 0 HZ3 LYS A 36 3.617 -11.280 4.784 1.00 11.12 H new ATOM 427 N VAL A 37 -2.959 -10.846 8.249 1.00 25.42 N ATOM 428 CA VAL A 37 -3.784 -9.788 7.677 1.00 74.43 C ATOM 429 C VAL A 37 -4.224 -8.796 8.747 1.00 55.41 C ATOM 430 O VAL A 37 -3.885 -7.613 8.690 1.00 34.14 O ATOM 431 CB VAL A 37 -5.032 -10.363 6.982 1.00 34.33 C ATOM 432 CG1 VAL A 37 -5.869 -9.246 6.377 1.00 11.13 C ATOM 433 CG2 VAL A 37 -4.631 -11.375 5.919 1.00 73.44 C ATOM 0 H VAL A 37 -3.381 -11.774 8.217 1.00 25.42 H new ATOM 0 HA VAL A 37 -3.171 -9.273 6.938 1.00 74.43 H new ATOM 0 HB VAL A 37 -5.639 -10.875 7.729 1.00 34.33 H new ATOM 0 HG11 VAL A 37 -6.747 -9.672 5.890 1.00 11.13 H new ATOM 0 HG12 VAL A 37 -6.187 -8.562 7.164 1.00 11.13 H new ATOM 0 HG13 VAL A 37 -5.274 -8.703 5.642 1.00 11.13 H new ATOM 0 HG21 VAL A 37 -5.525 -11.771 5.438 1.00 73.44 H new ATOM 0 HG22 VAL A 37 -4.003 -10.889 5.173 1.00 73.44 H new ATOM 0 HG23 VAL A 37 -4.077 -12.191 6.384 1.00 73.44 H new ATOM 443 N PHE A 38 -4.982 -9.284 9.723 1.00 35.23 N ATOM 444 CA PHE A 38 -5.470 -8.439 10.808 1.00 24.31 C ATOM 445 C PHE A 38 -4.337 -8.070 11.761 1.00 41.43 C ATOM 446 O PHE A 38 -4.456 -7.135 12.554 1.00 64.14 O ATOM 447 CB PHE A 38 -6.586 -9.151 11.574 1.00 35.21 C ATOM 448 CG PHE A 38 -7.054 -8.398 12.787 1.00 2.41 C ATOM 449 CD1 PHE A 38 -8.080 -7.472 12.691 1.00 54.14 C ATOM 450 CD2 PHE A 38 -6.468 -8.617 14.023 1.00 23.13 C ATOM 451 CE1 PHE A 38 -8.513 -6.778 13.804 1.00 44.12 C ATOM 452 CE2 PHE A 38 -6.899 -7.926 15.141 1.00 32.11 C ATOM 453 CZ PHE A 38 -7.922 -7.004 15.031 1.00 3.24 C ATOM 0 H PHE A 38 -5.272 -10.260 9.785 1.00 35.23 H new ATOM 0 HA PHE A 38 -5.867 -7.522 10.372 1.00 24.31 H new ATOM 0 HB2 PHE A 38 -7.432 -9.309 10.905 1.00 35.21 H new ATOM 0 HB3 PHE A 38 -6.234 -10.136 11.881 1.00 35.21 H new ATOM 0 HD1 PHE A 38 -8.547 -7.291 11.734 1.00 54.14 H new ATOM 0 HD2 PHE A 38 -5.666 -9.335 14.115 1.00 23.13 H new ATOM 0 HE1 PHE A 38 -9.314 -6.059 13.714 1.00 44.12 H new ATOM 0 HE2 PHE A 38 -6.436 -8.107 16.100 1.00 32.11 H new ATOM 0 HZ PHE A 38 -8.258 -6.462 15.902 1.00 3.24 H new ATOM 463 N LYS A 39 -3.237 -8.811 11.679 1.00 74.23 N ATOM 464 CA LYS A 39 -2.081 -8.563 12.533 1.00 2.32 C ATOM 465 C LYS A 39 -1.665 -7.098 12.473 1.00 50.00 C ATOM 466 O LYS A 39 -1.221 -6.529 13.470 1.00 52.52 O ATOM 467 CB LYS A 39 -0.911 -9.455 12.113 1.00 1.04 C ATOM 468 CG LYS A 39 -0.817 -10.749 12.904 1.00 51.34 C ATOM 469 CD LYS A 39 -0.025 -10.562 14.187 1.00 35.04 C ATOM 470 CE LYS A 39 1.457 -10.823 13.969 1.00 22.10 C ATOM 471 NZ LYS A 39 2.180 -9.594 13.539 1.00 62.01 N1+ ATOM 0 H LYS A 39 -3.122 -9.589 11.029 1.00 74.23 H new ATOM 0 HA LYS A 39 -2.361 -8.801 13.559 1.00 2.32 H new ATOM 0 HB2 LYS A 39 -1.009 -9.693 11.054 1.00 1.04 H new ATOM 0 HB3 LYS A 39 0.019 -8.899 12.230 1.00 1.04 H new ATOM 0 HG2 LYS A 39 -1.819 -11.104 13.143 1.00 51.34 H new ATOM 0 HG3 LYS A 39 -0.344 -11.517 12.292 1.00 51.34 H new ATOM 0 HD2 LYS A 39 -0.166 -9.547 14.558 1.00 35.04 H new ATOM 0 HD3 LYS A 39 -0.406 -11.238 14.953 1.00 35.04 H new ATOM 0 HE2 LYS A 39 1.899 -11.200 14.891 1.00 22.10 H new ATOM 0 HE3 LYS A 39 1.582 -11.600 13.215 1.00 22.10 H new ATOM 0 HZ1 LYS A 39 3.187 -9.679 13.786 1.00 62.01 H new ATOM 0 HZ2 LYS A 39 2.084 -9.477 12.510 1.00 62.01 H new ATOM 0 HZ3 LYS A 39 1.774 -8.766 14.021 1.00 62.01 H new ATOM 485 N GLN A 40 -1.812 -6.493 11.298 1.00 32.35 N ATOM 486 CA GLN A 40 -1.451 -5.093 11.110 1.00 4.23 C ATOM 487 C GLN A 40 -2.578 -4.174 11.570 1.00 53.21 C ATOM 488 O GLN A 40 -2.338 -3.033 11.968 1.00 32.43 O ATOM 489 CB GLN A 40 -1.124 -4.823 9.641 1.00 54.41 C ATOM 490 CG GLN A 40 -0.708 -3.386 9.364 1.00 72.24 C ATOM 491 CD GLN A 40 -0.774 -3.032 7.891 1.00 34.41 C ATOM 492 OE1 GLN A 40 0.252 -2.819 7.246 1.00 60.23 O ATOM 493 NE2 GLN A 40 -1.986 -2.969 7.351 1.00 3.43 N ATOM 0 H GLN A 40 -2.178 -6.950 10.463 1.00 32.35 H new ATOM 0 HA GLN A 40 -0.569 -4.886 11.716 1.00 4.23 H new ATOM 0 HB2 GLN A 40 -0.322 -5.491 9.327 1.00 54.41 H new ATOM 0 HB3 GLN A 40 -1.996 -5.064 9.033 1.00 54.41 H new ATOM 0 HG2 GLN A 40 -1.354 -2.710 9.925 1.00 72.24 H new ATOM 0 HG3 GLN A 40 0.308 -3.230 9.726 1.00 72.24 H new ATOM 0 HE21 GLN A 40 -2.810 -3.153 7.924 1.00 3.43 H new ATOM 0 HE22 GLN A 40 -2.093 -2.736 6.364 1.00 3.43 H new ATOM 502 N TYR A 41 -3.806 -4.676 11.512 1.00 25.44 N ATOM 503 CA TYR A 41 -4.970 -3.900 11.919 1.00 72.32 C ATOM 504 C TYR A 41 -4.946 -3.629 13.420 1.00 14.54 C ATOM 505 O TYR A 41 -5.255 -2.525 13.869 1.00 1.03 O ATOM 506 CB TYR A 41 -6.258 -4.635 11.543 1.00 72.12 C ATOM 507 CG TYR A 41 -7.385 -3.713 11.139 1.00 71.14 C ATOM 508 CD1 TYR A 41 -7.206 -2.758 10.144 1.00 15.35 C ATOM 509 CD2 TYR A 41 -8.630 -3.794 11.750 1.00 34.44 C ATOM 510 CE1 TYR A 41 -8.233 -1.913 9.772 1.00 30.10 C ATOM 511 CE2 TYR A 41 -9.664 -2.955 11.384 1.00 72.32 C ATOM 512 CZ TYR A 41 -9.460 -2.015 10.394 1.00 60.12 C ATOM 513 OH TYR A 41 -10.487 -1.176 10.026 1.00 61.42 O ATOM 0 H TYR A 41 -4.021 -5.618 11.186 1.00 25.44 H new ATOM 0 HA TYR A 41 -4.939 -2.945 11.394 1.00 72.32 H new ATOM 0 HB2 TYR A 41 -6.049 -5.321 10.722 1.00 72.12 H new ATOM 0 HB3 TYR A 41 -6.581 -5.241 12.390 1.00 72.12 H new ATOM 0 HD1 TYR A 41 -6.247 -2.676 9.654 1.00 15.35 H new ATOM 0 HD2 TYR A 41 -8.792 -4.527 12.526 1.00 34.44 H new ATOM 0 HE1 TYR A 41 -8.076 -1.176 8.998 1.00 30.10 H new ATOM 0 HE2 TYR A 41 -10.626 -3.034 11.869 1.00 72.32 H new ATOM 0 HH TYR A 41 -11.283 -1.380 10.560 1.00 61.42 H new ATOM 523 N ALA A 42 -4.575 -4.646 14.192 1.00 31.04 N ATOM 524 CA ALA A 42 -4.508 -4.518 15.642 1.00 73.21 C ATOM 525 C ALA A 42 -3.422 -3.532 16.057 1.00 75.04 C ATOM 526 O ALA A 42 -3.596 -2.762 17.002 1.00 23.53 O ATOM 527 CB ALA A 42 -4.261 -5.877 16.280 1.00 0.44 C ATOM 0 H ALA A 42 -4.317 -5.567 13.837 1.00 31.04 H new ATOM 0 HA ALA A 42 -5.465 -4.132 15.993 1.00 73.21 H new ATOM 0 HB1 ALA A 42 -4.213 -5.767 17.363 1.00 0.44 H new ATOM 0 HB2 ALA A 42 -5.074 -6.554 16.020 1.00 0.44 H new ATOM 0 HB3 ALA A 42 -3.318 -6.285 15.915 1.00 0.44 H new ATOM 533 N ASN A 43 -2.300 -3.559 15.345 1.00 42.45 N ATOM 534 CA ASN A 43 -1.184 -2.668 15.640 1.00 74.54 C ATOM 535 C ASN A 43 -1.509 -1.235 15.229 1.00 3.41 C ATOM 536 O ASN A 43 -1.063 -0.280 15.865 1.00 30.41 O ATOM 537 CB ASN A 43 0.079 -3.143 14.919 1.00 54.45 C ATOM 538 CG ASN A 43 1.289 -2.292 15.253 1.00 54.11 C ATOM 539 OD1 ASN A 43 1.835 -1.602 14.390 1.00 42.02 O ATOM 540 ND2 ASN A 43 1.715 -2.336 16.510 1.00 51.44 N ATOM 0 H ASN A 43 -2.140 -4.189 14.559 1.00 42.45 H new ATOM 0 HA ASN A 43 -1.010 -2.688 16.716 1.00 74.54 H new ATOM 0 HB2 ASN A 43 0.281 -4.179 15.190 1.00 54.45 H new ATOM 0 HB3 ASN A 43 -0.091 -3.122 13.842 1.00 54.45 H new ATOM 0 HD21 ASN A 43 2.525 -1.784 16.794 1.00 51.44 H new ATOM 0 HD22 ASN A 43 1.232 -2.921 17.192 1.00 51.44 H new ATOM 547 N ASP A 44 -2.292 -1.094 14.165 1.00 5.30 N ATOM 548 CA ASP A 44 -2.680 0.223 13.671 1.00 32.04 C ATOM 549 C ASP A 44 -3.744 0.847 14.566 1.00 73.23 C ATOM 550 O ASP A 44 -3.788 2.064 14.739 1.00 40.51 O ATOM 551 CB ASP A 44 -3.198 0.118 12.236 1.00 34.12 C ATOM 552 CG ASP A 44 -3.761 1.432 11.727 1.00 41.22 C ATOM 553 OD1 ASP A 44 -4.926 1.445 11.278 1.00 52.11 O ATOM 554 OD2 ASP A 44 -3.035 2.447 11.779 1.00 14.33 O1- ATOM 0 H ASP A 44 -2.670 -1.874 13.628 1.00 5.30 H new ATOM 0 HA ASP A 44 -1.799 0.865 13.685 1.00 32.04 H new ATOM 0 HB2 ASP A 44 -2.387 -0.204 11.583 1.00 34.12 H new ATOM 0 HB3 ASP A 44 -3.971 -0.649 12.187 1.00 34.12 H new ATOM 559 N ASN A 45 -4.603 0.005 15.131 1.00 12.44 N ATOM 560 CA ASN A 45 -5.669 0.476 16.008 1.00 4.43 C ATOM 561 C ASN A 45 -5.172 0.616 17.444 1.00 2.54 C ATOM 562 O ASN A 45 -5.767 1.330 18.251 1.00 51.11 O ATOM 563 CB ASN A 45 -6.858 -0.487 15.961 1.00 32.43 C ATOM 564 CG ASN A 45 -7.751 -0.245 14.759 1.00 4.13 C ATOM 565 OD1 ASN A 45 -8.592 0.654 14.767 1.00 3.15 O ATOM 566 ND2 ASN A 45 -7.571 -1.048 13.717 1.00 1.22 N ATOM 0 H ASN A 45 -4.582 -1.006 14.997 1.00 12.44 H new ATOM 0 HA ASN A 45 -5.988 1.457 15.656 1.00 4.43 H new ATOM 0 HB2 ASN A 45 -6.490 -1.513 15.936 1.00 32.43 H new ATOM 0 HB3 ASN A 45 -7.445 -0.380 16.873 1.00 32.43 H new ATOM 0 HD21 ASN A 45 -8.142 -0.933 12.880 1.00 1.22 H new ATOM 0 HD22 ASN A 45 -6.862 -1.780 13.754 1.00 1.22 H new ATOM 573 N GLY A 46 -4.076 -0.070 17.754 1.00 12.14 N ATOM 574 CA GLY A 46 -3.517 -0.008 19.092 1.00 34.23 C ATOM 575 C GLY A 46 -3.772 -1.273 19.887 1.00 14.22 C ATOM 576 O GLY A 46 -3.125 -1.516 20.907 1.00 44.23 O ATOM 0 H GLY A 46 -3.566 -0.667 17.103 1.00 12.14 H new ATOM 0 HA2 GLY A 46 -2.443 0.165 19.026 1.00 34.23 H new ATOM 0 HA3 GLY A 46 -3.945 0.843 19.622 1.00 34.23 H new ATOM 580 N LEU A 47 -4.717 -2.082 19.420 1.00 61.12 N ATOM 581 CA LEU A 47 -5.057 -3.330 20.096 1.00 50.34 C ATOM 582 C LEU A 47 -3.921 -4.340 19.979 1.00 21.24 C ATOM 583 O LEU A 47 -3.405 -4.585 18.888 1.00 61.41 O ATOM 584 CB LEU A 47 -6.341 -3.918 19.506 1.00 63.31 C ATOM 585 CG LEU A 47 -7.178 -4.783 20.449 1.00 52.14 C ATOM 586 CD1 LEU A 47 -6.391 -6.006 20.891 1.00 74.31 C ATOM 587 CD2 LEU A 47 -7.630 -3.972 21.655 1.00 23.14 C ATOM 0 H LEU A 47 -5.261 -1.897 18.577 1.00 61.12 H new ATOM 0 HA LEU A 47 -5.216 -3.111 21.152 1.00 50.34 H new ATOM 0 HB2 LEU A 47 -6.963 -3.097 19.150 1.00 63.31 H new ATOM 0 HB3 LEU A 47 -6.076 -4.517 18.635 1.00 63.31 H new ATOM 0 HG LEU A 47 -8.064 -5.122 19.911 1.00 52.14 H new ATOM 0 HD11 LEU A 47 -7.003 -6.610 21.562 1.00 74.31 H new ATOM 0 HD12 LEU A 47 -6.118 -6.598 20.018 1.00 74.31 H new ATOM 0 HD13 LEU A 47 -5.487 -5.689 21.411 1.00 74.31 H new ATOM 0 HD21 LEU A 47 -8.225 -4.603 22.316 1.00 23.14 H new ATOM 0 HD22 LEU A 47 -6.757 -3.604 22.194 1.00 23.14 H new ATOM 0 HD23 LEU A 47 -8.233 -3.128 21.320 1.00 23.14 H new ATOM 599 N ASP A 48 -3.538 -4.925 21.109 1.00 41.50 N ATOM 600 CA ASP A 48 -2.464 -5.912 21.132 1.00 71.25 C ATOM 601 C ASP A 48 -2.667 -6.906 22.272 1.00 33.24 C ATOM 602 O ASP A 48 -2.687 -6.529 23.443 1.00 23.12 O ATOM 603 CB ASP A 48 -1.109 -5.219 21.278 1.00 32.02 C ATOM 604 CG ASP A 48 -1.057 -4.294 22.477 1.00 43.31 C ATOM 605 OD1 ASP A 48 -0.393 -4.649 23.474 1.00 51.05 O ATOM 606 OD2 ASP A 48 -1.681 -3.213 22.420 1.00 20.21 O1- ATOM 0 H ASP A 48 -3.955 -4.733 22.020 1.00 41.50 H new ATOM 0 HA ASP A 48 -2.483 -6.458 20.189 1.00 71.25 H new ATOM 0 HB2 ASP A 48 -0.327 -5.973 21.370 1.00 32.02 H new ATOM 0 HB3 ASP A 48 -0.897 -4.649 20.374 1.00 32.02 H new ATOM 611 N GLY A 49 -2.815 -8.180 21.919 1.00 72.11 N ATOM 612 CA GLY A 49 -3.015 -9.209 22.924 1.00 24.54 C ATOM 613 C GLY A 49 -2.472 -10.555 22.489 1.00 64.54 C ATOM 614 O GLY A 49 -1.687 -10.640 21.546 1.00 62.11 O ATOM 0 H GLY A 49 -2.800 -8.517 20.957 1.00 72.11 H new ATOM 0 HA2 GLY A 49 -2.529 -8.907 23.851 1.00 24.54 H new ATOM 0 HA3 GLY A 49 -4.080 -9.302 23.138 1.00 24.54 H new ATOM 618 N GLU A 50 -2.890 -11.611 23.180 1.00 52.02 N ATOM 619 CA GLU A 50 -2.438 -12.960 22.862 1.00 15.21 C ATOM 620 C GLU A 50 -3.337 -13.602 21.809 1.00 31.01 C ATOM 621 O GLU A 50 -4.557 -13.656 21.970 1.00 61.11 O ATOM 622 CB GLU A 50 -2.413 -13.826 24.123 1.00 44.30 C ATOM 623 CG GLU A 50 -1.343 -13.417 25.122 1.00 60.44 C ATOM 624 CD GLU A 50 -1.493 -14.119 26.457 1.00 1.31 C ATOM 625 OE1 GLU A 50 -2.233 -13.599 27.319 1.00 3.43 O ATOM 626 OE2 GLU A 50 -0.871 -15.186 26.641 1.00 43.11 O1- ATOM 0 H GLU A 50 -3.541 -11.558 23.964 1.00 52.02 H new ATOM 0 HA GLU A 50 -1.428 -12.890 22.459 1.00 15.21 H new ATOM 0 HB2 GLU A 50 -3.388 -13.776 24.607 1.00 44.30 H new ATOM 0 HB3 GLU A 50 -2.252 -14.865 23.837 1.00 44.30 H new ATOM 0 HG2 GLU A 50 -0.360 -13.639 24.707 1.00 60.44 H new ATOM 0 HG3 GLU A 50 -1.388 -12.339 25.276 1.00 60.44 H new ATOM 633 N TRP A 51 -2.727 -14.084 20.732 1.00 22.25 N ATOM 634 CA TRP A 51 -3.473 -14.721 19.652 1.00 3.53 C ATOM 635 C TRP A 51 -3.676 -16.205 19.934 1.00 52.30 C ATOM 636 O TRP A 51 -2.781 -16.881 20.442 1.00 43.35 O ATOM 637 CB TRP A 51 -2.741 -14.537 18.323 1.00 70.20 C ATOM 638 CG TRP A 51 -2.344 -13.117 18.054 1.00 11.21 C ATOM 639 CD1 TRP A 51 -1.190 -12.500 18.445 1.00 21.04 C ATOM 640 CD2 TRP A 51 -3.102 -12.135 17.338 1.00 24.13 C ATOM 641 NE1 TRP A 51 -1.184 -11.195 18.016 1.00 12.23 N ATOM 642 CE2 TRP A 51 -2.346 -10.946 17.334 1.00 72.44 C ATOM 643 CE3 TRP A 51 -4.345 -12.146 16.701 1.00 41.00 C ATOM 644 CZ2 TRP A 51 -2.794 -9.783 16.715 1.00 5.32 C ATOM 645 CZ3 TRP A 51 -4.789 -10.989 16.087 1.00 73.12 C ATOM 646 CH2 TRP A 51 -4.015 -9.821 16.098 1.00 32.25 C ATOM 0 H TRP A 51 -1.719 -14.046 20.583 1.00 22.25 H new ATOM 0 HA TRP A 51 -4.452 -14.245 19.588 1.00 3.53 H new ATOM 0 HB2 TRP A 51 -1.849 -15.163 18.318 1.00 70.20 H new ATOM 0 HB3 TRP A 51 -3.380 -14.887 17.513 1.00 70.20 H new ATOM 0 HD1 TRP A 51 -0.398 -12.970 19.009 1.00 21.04 H new ATOM 0 HE1 TRP A 51 -0.436 -10.521 18.179 1.00 12.23 H new ATOM 0 HE3 TRP A 51 -4.948 -13.042 16.688 1.00 41.00 H new ATOM 0 HZ2 TRP A 51 -2.199 -8.882 16.721 1.00 5.32 H new ATOM 0 HZ3 TRP A 51 -5.748 -10.986 15.591 1.00 73.12 H new ATOM 0 HH2 TRP A 51 -4.389 -8.933 15.610 1.00 32.25 H new ATOM 657 N THR A 52 -4.860 -16.710 19.599 1.00 25.31 N ATOM 658 CA THR A 52 -5.182 -18.114 19.817 1.00 32.12 C ATOM 659 C THR A 52 -5.415 -18.836 18.495 1.00 23.50 C ATOM 660 O THR A 52 -5.950 -18.258 17.548 1.00 42.31 O ATOM 661 CB THR A 52 -6.431 -18.274 20.704 1.00 43.23 C ATOM 662 OG1 THR A 52 -7.599 -17.868 19.982 1.00 31.45 O ATOM 663 CG2 THR A 52 -6.301 -17.449 21.975 1.00 51.40 C ATOM 0 H THR A 52 -5.612 -16.166 19.175 1.00 25.31 H new ATOM 0 HA THR A 52 -4.326 -18.559 20.325 1.00 32.12 H new ATOM 0 HB THR A 52 -6.522 -19.325 20.980 1.00 43.23 H new ATOM 0 HG1 THR A 52 -8.395 -18.257 20.401 1.00 31.45 H new ATOM 0 HG21 THR A 52 -7.195 -17.578 22.585 1.00 51.40 H new ATOM 0 HG22 THR A 52 -5.427 -17.781 22.536 1.00 51.40 H new ATOM 0 HG23 THR A 52 -6.188 -16.396 21.716 1.00 51.40 H new ATOM 671 N TYR A 53 -5.012 -20.100 18.437 1.00 31.12 N ATOM 672 CA TYR A 53 -5.177 -20.900 17.229 1.00 61.23 C ATOM 673 C TYR A 53 -5.883 -22.217 17.539 1.00 61.54 C ATOM 674 O TYR A 53 -5.560 -22.892 18.517 1.00 61.35 O ATOM 675 CB TYR A 53 -3.817 -21.177 16.586 1.00 72.30 C ATOM 676 CG TYR A 53 -2.939 -19.951 16.473 1.00 22.11 C ATOM 677 CD1 TYR A 53 -3.463 -18.737 16.046 1.00 3.50 C ATOM 678 CD2 TYR A 53 -1.589 -20.007 16.792 1.00 13.20 C ATOM 679 CE1 TYR A 53 -2.664 -17.613 15.939 1.00 0.53 C ATOM 680 CE2 TYR A 53 -0.784 -18.888 16.691 1.00 32.52 C ATOM 681 CZ TYR A 53 -1.326 -17.694 16.263 1.00 34.41 C ATOM 682 OH TYR A 53 -0.528 -16.578 16.159 1.00 61.53 O ATOM 0 H TYR A 53 -4.569 -20.593 19.212 1.00 31.12 H new ATOM 0 HA TYR A 53 -5.794 -20.334 16.531 1.00 61.23 H new ATOM 0 HB2 TYR A 53 -3.295 -21.934 17.171 1.00 72.30 H new ATOM 0 HB3 TYR A 53 -3.973 -21.595 15.591 1.00 72.30 H new ATOM 0 HD1 TYR A 53 -4.511 -18.670 15.794 1.00 3.50 H new ATOM 0 HD2 TYR A 53 -1.161 -20.941 17.125 1.00 13.20 H new ATOM 0 HE1 TYR A 53 -3.086 -16.677 15.604 1.00 0.53 H new ATOM 0 HE2 TYR A 53 0.264 -18.948 16.946 1.00 32.52 H new ATOM 0 HH TYR A 53 -1.066 -15.775 16.319 1.00 61.53 H new ATOM 692 N ASP A 54 -6.847 -22.576 16.700 1.00 22.23 N ATOM 693 CA ASP A 54 -7.599 -23.811 16.881 1.00 11.23 C ATOM 694 C ASP A 54 -7.866 -24.487 15.541 1.00 75.11 C ATOM 695 O ASP A 54 -8.540 -23.929 14.676 1.00 25.21 O ATOM 696 CB ASP A 54 -8.922 -23.529 17.597 1.00 12.50 C ATOM 697 CG ASP A 54 -8.755 -23.418 19.099 1.00 24.30 C ATOM 698 OD1 ASP A 54 -9.671 -22.885 19.760 1.00 51.42 O ATOM 699 OD2 ASP A 54 -7.709 -23.864 19.614 1.00 52.31 O1- ATOM 0 H ASP A 54 -7.127 -22.028 15.886 1.00 22.23 H new ATOM 0 HA ASP A 54 -7.000 -24.484 17.494 1.00 11.23 H new ATOM 0 HB2 ASP A 54 -9.350 -22.603 17.213 1.00 12.50 H new ATOM 0 HB3 ASP A 54 -9.631 -24.325 17.371 1.00 12.50 H new ATOM 704 N ASP A 55 -7.332 -25.693 15.374 1.00 61.14 N ATOM 705 CA ASP A 55 -7.512 -26.446 14.139 1.00 15.41 C ATOM 706 C ASP A 55 -8.841 -27.194 14.148 1.00 54.22 C ATOM 707 O ASP A 55 -9.455 -27.402 13.101 1.00 53.13 O ATOM 708 CB ASP A 55 -6.358 -27.431 13.943 1.00 72.40 C ATOM 709 CG ASP A 55 -6.241 -27.909 12.510 1.00 40.24 C ATOM 710 OD1 ASP A 55 -5.275 -27.510 11.827 1.00 60.04 O ATOM 711 OD2 ASP A 55 -7.116 -28.684 12.070 1.00 31.01 O1- ATOM 0 H ASP A 55 -6.771 -26.170 16.080 1.00 61.14 H new ATOM 0 HA ASP A 55 -7.519 -25.739 13.309 1.00 15.41 H new ATOM 0 HB2 ASP A 55 -5.424 -26.955 14.241 1.00 72.40 H new ATOM 0 HB3 ASP A 55 -6.502 -28.290 14.599 1.00 72.40 H new ATOM 716 N ALA A 56 -9.279 -27.599 15.336 1.00 41.02 N ATOM 717 CA ALA A 56 -10.534 -28.324 15.481 1.00 35.42 C ATOM 718 C ALA A 56 -11.713 -27.483 14.999 1.00 70.40 C ATOM 719 O ALA A 56 -12.599 -27.978 14.301 1.00 45.11 O ATOM 720 CB ALA A 56 -10.739 -28.741 16.929 1.00 42.53 C ATOM 0 H ALA A 56 -8.782 -27.437 16.212 1.00 41.02 H new ATOM 0 HA ALA A 56 -10.481 -29.219 14.861 1.00 35.42 H new ATOM 0 HB1 ALA A 56 -11.681 -29.282 17.022 1.00 42.53 H new ATOM 0 HB2 ALA A 56 -9.918 -29.386 17.242 1.00 42.53 H new ATOM 0 HB3 ALA A 56 -10.766 -27.855 17.563 1.00 42.53 H new ATOM 726 N THR A 57 -11.717 -26.208 15.377 1.00 30.04 N ATOM 727 CA THR A 57 -12.787 -25.299 14.986 1.00 23.02 C ATOM 728 C THR A 57 -12.361 -24.422 13.814 1.00 43.21 C ATOM 729 O THR A 57 -13.201 -23.874 13.098 1.00 51.43 O ATOM 730 CB THR A 57 -13.215 -24.397 16.159 1.00 64.35 C ATOM 731 OG1 THR A 57 -14.225 -23.479 15.727 1.00 15.34 O ATOM 732 CG2 THR A 57 -12.025 -23.628 16.712 1.00 2.22 C ATOM 0 H THR A 57 -10.991 -25.782 15.953 1.00 30.04 H new ATOM 0 HA THR A 57 -13.633 -25.917 14.686 1.00 23.02 H new ATOM 0 HB THR A 57 -13.616 -25.031 16.950 1.00 64.35 H new ATOM 0 HG1 THR A 57 -13.802 -22.703 15.303 1.00 15.34 H new ATOM 0 HG21 THR A 57 -12.352 -22.998 17.539 1.00 2.22 H new ATOM 0 HG22 THR A 57 -11.271 -24.331 17.067 1.00 2.22 H new ATOM 0 HG23 THR A 57 -11.599 -23.004 15.927 1.00 2.22 H new ATOM 740 N LYS A 58 -11.054 -24.292 13.622 1.00 5.52 N ATOM 741 CA LYS A 58 -10.516 -23.483 12.535 1.00 43.24 C ATOM 742 C LYS A 58 -10.938 -22.024 12.683 1.00 1.52 C ATOM 743 O LYS A 58 -11.412 -21.405 11.729 1.00 61.54 O ATOM 744 CB LYS A 58 -10.987 -24.028 11.185 1.00 22.53 C ATOM 745 CG LYS A 58 -10.682 -25.501 10.984 1.00 4.02 C ATOM 746 CD LYS A 58 -11.822 -26.379 11.471 1.00 42.13 C ATOM 747 CE LYS A 58 -11.907 -27.674 10.678 1.00 42.34 C ATOM 748 NZ LYS A 58 -12.661 -27.496 9.405 1.00 70.32 N1+ ATOM 0 H LYS A 58 -10.346 -24.737 14.206 1.00 5.52 H new ATOM 0 HA LYS A 58 -9.428 -23.534 12.580 1.00 43.24 H new ATOM 0 HB2 LYS A 58 -12.062 -23.873 11.095 1.00 22.53 H new ATOM 0 HB3 LYS A 58 -10.514 -23.456 10.387 1.00 22.53 H new ATOM 0 HG2 LYS A 58 -10.499 -25.694 9.927 1.00 4.02 H new ATOM 0 HG3 LYS A 58 -9.768 -25.760 11.519 1.00 4.02 H new ATOM 0 HD2 LYS A 58 -11.681 -26.607 12.528 1.00 42.13 H new ATOM 0 HD3 LYS A 58 -12.763 -25.836 11.385 1.00 42.13 H new ATOM 0 HE2 LYS A 58 -10.901 -28.032 10.458 1.00 42.34 H new ATOM 0 HE3 LYS A 58 -12.392 -28.440 11.284 1.00 42.34 H new ATOM 0 HZ1 LYS A 58 -12.697 -28.401 8.893 1.00 70.32 H new ATOM 0 HZ2 LYS A 58 -13.629 -27.179 9.616 1.00 70.32 H new ATOM 0 HZ3 LYS A 58 -12.184 -26.784 8.816 1.00 70.32 H new ATOM 762 N THR A 59 -10.762 -21.480 13.882 1.00 13.45 N ATOM 763 CA THR A 59 -11.124 -20.095 14.154 1.00 21.01 C ATOM 764 C THR A 59 -10.039 -19.391 14.960 1.00 11.23 C ATOM 765 O THR A 59 -9.330 -20.017 15.747 1.00 63.41 O ATOM 766 CB THR A 59 -12.458 -20.003 14.920 1.00 70.22 C ATOM 767 OG1 THR A 59 -13.421 -20.885 14.333 1.00 72.43 O ATOM 768 CG2 THR A 59 -12.992 -18.579 14.907 1.00 64.22 C ATOM 0 H THR A 59 -10.370 -21.978 14.681 1.00 13.45 H new ATOM 0 HA THR A 59 -11.233 -19.602 13.188 1.00 21.01 H new ATOM 0 HB THR A 59 -12.279 -20.297 15.954 1.00 70.22 H new ATOM 0 HG1 THR A 59 -14.266 -20.822 14.826 1.00 72.43 H new ATOM 0 HG21 THR A 59 -13.934 -18.539 15.454 1.00 64.22 H new ATOM 0 HG22 THR A 59 -12.269 -17.915 15.381 1.00 64.22 H new ATOM 0 HG23 THR A 59 -13.156 -18.261 13.877 1.00 64.22 H new ATOM 776 N PHE A 60 -9.913 -18.083 14.758 1.00 40.21 N ATOM 777 CA PHE A 60 -8.913 -17.293 15.466 1.00 72.32 C ATOM 778 C PHE A 60 -9.574 -16.351 16.468 1.00 20.51 C ATOM 779 O PHE A 60 -10.712 -15.920 16.276 1.00 43.12 O ATOM 780 CB PHE A 60 -8.069 -16.491 14.474 1.00 21.54 C ATOM 781 CG PHE A 60 -7.013 -17.308 13.787 1.00 54.41 C ATOM 782 CD1 PHE A 60 -5.674 -16.972 13.902 1.00 24.42 C ATOM 783 CD2 PHE A 60 -7.359 -18.412 13.025 1.00 32.55 C ATOM 784 CE1 PHE A 60 -4.700 -17.722 13.271 1.00 25.12 C ATOM 785 CE2 PHE A 60 -6.390 -19.167 12.393 1.00 70.10 C ATOM 786 CZ PHE A 60 -5.058 -18.820 12.514 1.00 54.13 C ATOM 0 H PHE A 60 -10.491 -17.548 14.110 1.00 40.21 H new ATOM 0 HA PHE A 60 -8.265 -17.978 16.012 1.00 72.32 H new ATOM 0 HB2 PHE A 60 -8.725 -16.054 13.722 1.00 21.54 H new ATOM 0 HB3 PHE A 60 -7.592 -15.664 15.000 1.00 21.54 H new ATOM 0 HD1 PHE A 60 -5.388 -16.114 14.492 1.00 24.42 H new ATOM 0 HD2 PHE A 60 -8.399 -18.686 12.924 1.00 32.55 H new ATOM 0 HE1 PHE A 60 -3.660 -17.450 13.370 1.00 25.12 H new ATOM 0 HE2 PHE A 60 -6.673 -20.027 11.805 1.00 70.10 H new ATOM 0 HZ PHE A 60 -4.299 -19.406 12.018 1.00 54.13 H new ATOM 796 N THR A 61 -8.852 -16.032 17.538 1.00 13.13 N ATOM 797 CA THR A 61 -9.366 -15.142 18.571 1.00 24.22 C ATOM 798 C THR A 61 -8.252 -14.293 19.171 1.00 31.40 C ATOM 799 O THR A 61 -7.069 -14.577 18.977 1.00 13.31 O ATOM 800 CB THR A 61 -10.059 -15.932 19.698 1.00 2.14 C ATOM 801 OG1 THR A 61 -10.640 -17.130 19.171 1.00 63.12 O ATOM 802 CG2 THR A 61 -11.137 -15.090 20.365 1.00 33.02 C ATOM 0 H THR A 61 -7.908 -16.378 17.711 1.00 13.13 H new ATOM 0 HA THR A 61 -10.096 -14.490 18.092 1.00 24.22 H new ATOM 0 HB THR A 61 -9.309 -16.191 20.445 1.00 2.14 H new ATOM 0 HG1 THR A 61 -11.077 -17.627 19.894 1.00 63.12 H new ATOM 0 HG21 THR A 61 -11.612 -15.668 21.157 1.00 33.02 H new ATOM 0 HG22 THR A 61 -10.687 -14.193 20.791 1.00 33.02 H new ATOM 0 HG23 THR A 61 -11.885 -14.804 19.625 1.00 33.02 H new ATOM 810 N ILE A 62 -8.636 -13.252 19.901 1.00 1.52 N ATOM 811 CA ILE A 62 -7.668 -12.363 20.531 1.00 70.34 C ATOM 812 C ILE A 62 -8.270 -11.666 21.747 1.00 43.52 C ATOM 813 O ILE A 62 -9.308 -11.010 21.648 1.00 0.25 O ATOM 814 CB ILE A 62 -7.156 -11.297 19.544 1.00 1.43 C ATOM 815 CG1 ILE A 62 -6.160 -10.365 20.237 1.00 62.02 C ATOM 816 CG2 ILE A 62 -8.321 -10.504 18.970 1.00 21.42 C ATOM 817 CD1 ILE A 62 -5.595 -9.299 19.325 1.00 54.41 C ATOM 0 H ILE A 62 -9.610 -13.003 20.071 1.00 1.52 H new ATOM 0 HA ILE A 62 -6.831 -12.984 20.849 1.00 70.34 H new ATOM 0 HB ILE A 62 -6.644 -11.799 18.723 1.00 1.43 H new ATOM 0 HG12 ILE A 62 -6.652 -9.885 21.083 1.00 62.02 H new ATOM 0 HG13 ILE A 62 -5.340 -10.959 20.641 1.00 62.02 H new ATOM 0 HG21 ILE A 62 -7.943 -9.755 18.274 1.00 21.42 H new ATOM 0 HG22 ILE A 62 -8.997 -11.179 18.445 1.00 21.42 H new ATOM 0 HG23 ILE A 62 -8.858 -10.010 19.779 1.00 21.42 H new ATOM 0 HD11 ILE A 62 -4.897 -8.675 19.883 1.00 54.41 H new ATOM 0 HD12 ILE A 62 -5.074 -9.771 18.492 1.00 54.41 H new ATOM 0 HD13 ILE A 62 -6.407 -8.681 18.941 1.00 54.41 H new ATOM 829 N THR A 63 -7.613 -11.812 22.892 1.00 50.32 N ATOM 830 CA THR A 63 -8.083 -11.196 24.127 1.00 71.11 C ATOM 831 C THR A 63 -7.097 -10.146 24.628 1.00 75.02 C ATOM 832 O THR A 63 -5.888 -10.376 24.646 1.00 71.14 O ATOM 833 CB THR A 63 -8.301 -12.247 25.231 1.00 34.12 C ATOM 834 OG1 THR A 63 -7.244 -13.214 25.202 1.00 3.13 O ATOM 835 CG2 THR A 63 -9.640 -12.946 25.057 1.00 12.23 C ATOM 0 H THR A 63 -6.753 -12.352 22.991 1.00 50.32 H new ATOM 0 HA THR A 63 -9.035 -10.717 23.899 1.00 71.11 H new ATOM 0 HB THR A 63 -8.299 -11.736 26.194 1.00 34.12 H new ATOM 0 HG1 THR A 63 -7.389 -13.878 25.908 1.00 3.13 H new ATOM 0 HG21 THR A 63 -9.771 -13.684 25.849 1.00 12.23 H new ATOM 0 HG22 THR A 63 -10.443 -12.211 25.109 1.00 12.23 H new ATOM 0 HG23 THR A 63 -9.667 -13.445 24.088 1.00 12.23 H new ATOM 843 N GLU A 64 -7.622 -8.994 25.035 1.00 0.03 N ATOM 844 CA GLU A 64 -6.787 -7.909 25.535 1.00 64.34 C ATOM 845 C GLU A 64 -7.130 -7.584 26.986 1.00 63.24 C ATOM 846 O GLU A 64 -8.259 -7.794 27.428 1.00 41.45 O ATOM 847 CB GLU A 64 -6.957 -6.661 24.667 1.00 40.12 C ATOM 848 CG GLU A 64 -5.723 -5.777 24.625 1.00 63.30 C ATOM 849 CD GLU A 64 -5.249 -5.369 26.007 1.00 22.21 C ATOM 850 OE1 GLU A 64 -4.075 -5.637 26.333 1.00 64.13 O ATOM 851 OE2 GLU A 64 -6.053 -4.783 26.761 1.00 35.24 O1- ATOM 0 H GLU A 64 -8.621 -8.789 25.028 1.00 0.03 H new ATOM 0 HA GLU A 64 -5.748 -8.234 25.489 1.00 64.34 H new ATOM 0 HB2 GLU A 64 -7.210 -6.967 23.652 1.00 40.12 H new ATOM 0 HB3 GLU A 64 -7.798 -6.079 25.043 1.00 40.12 H new ATOM 0 HG2 GLU A 64 -4.920 -6.305 24.111 1.00 63.30 H new ATOM 0 HG3 GLU A 64 -5.941 -4.883 24.041 1.00 63.30 H new TER 858 GLU A 64