USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 629 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 55 THR OG1 : rot -41:sc= 2.12 USER MOD Set 1.2: A 57 SER OG : rot -52:sc= 1.27 USER MOD Set 2.1: A 7 THR OG1 : rot 136:sc= 0.865 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.636 USER MOD Single : A 1 MET CE :methyl 142:sc= -0.0553 (180deg=-0.51) USER MOD Single : A 1 MET N :NH3+ -168:sc= 2.23 (180deg=1.99) USER MOD Single : A 2 GLN : amide:sc= 0.262 K(o=0.26,f=-0.39) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 155:sc= 1.18 (180deg=0.312) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.182 USER MOD Single : A 14 THR OG1 : rot -93:sc= 0.427 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0235 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0.373 K(o=0.37,f=-0.61) USER MOD Single : A 27 LYS NZ :NH3+ 170:sc= 2.29 (180deg=2.15) USER MOD Single : A 29 LYS NZ :NH3+ 163:sc= 1.29 (180deg=1.16) USER MOD Single : A 31 GLN : amide:sc= -0.153 K(o=-0.15,f=-0.69) USER MOD Single : A 33 LYS NZ :NH3+ -175:sc= 1.28 (180deg=1.21) USER MOD Single : A 40 GLN : amide:sc= 0.309 K(o=0.31,f=-5!) USER MOD Single : A 41 GLN : amide:sc= 0.0345 K(o=0.035,f=-2.2!) USER MOD Single : A 48 LYS NZ :NH3+ 149:sc= -0.515 (180deg=-1.6!) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.076 USER MOD Single : A 60 ASN : amide:sc= -0.0689 K(o=-0.069,f=-1.5!) USER MOD Single : A 62 GLN : amide:sc=-0.00144 X(o=-0.0014,f=-0.39) USER MOD Single : A 63 LYS NZ :NH3+ -125:sc= 0 (180deg=-0.0235) USER MOD Single : A 65 SER OG : rot 92:sc= 1.15 USER MOD Single : A 66 THR OG1 : rot 180:sc= -0.121 USER MOD Single : A 68 HIS : no HE2:sc= 0.0528 K(o=0.053,f=-0.94) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.210 -7.270 -5.241 1.00 9.67 N ATOM 2 CA MET A 1 11.240 -7.511 -3.785 1.00 10.38 C ATOM 3 C MET A 1 9.803 -7.743 -3.238 1.00 9.62 C ATOM 4 O MET A 1 8.860 -7.270 -3.812 1.00 9.62 O ATOM 5 CB MET A 1 11.970 -6.418 -2.953 1.00 13.77 C ATOM 6 CG MET A 1 11.107 -5.205 -2.564 1.00 16.29 C ATOM 7 SD MET A 1 12.073 -4.043 -1.620 1.00 17.17 S ATOM 8 CE MET A 1 10.689 -3.068 -0.984 1.00 16.11 C ATOM 0 H1 MET A 1 12.177 -7.320 -5.621 1.00 9.67 H new ATOM 0 H2 MET A 1 10.620 -7.993 -5.700 1.00 9.67 H new ATOM 0 H3 MET A 1 10.812 -6.328 -5.429 1.00 9.67 H new ATOM 0 HA MET A 1 11.838 -8.413 -3.659 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.357 -6.875 -2.042 1.00 13.77 H new ATOM 0 HB3 MET A 1 12.830 -6.064 -3.522 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.719 -4.723 -3.461 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.247 -5.533 -1.981 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.894 -2.774 0.045 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.560 -2.176 -1.597 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.778 -3.665 -1.016 1.00 16.11 H new ATOM 20 N GLN A 2 9.703 -8.520 -2.182 1.00 9.27 N ATOM 21 CA GLN A 2 8.428 -8.981 -1.595 1.00 9.07 C ATOM 22 C GLN A 2 8.089 -8.281 -0.329 1.00 8.72 C ATOM 23 O GLN A 2 8.934 -8.074 0.515 1.00 8.22 O ATOM 24 CB GLN A 2 8.550 -10.539 -1.317 1.00 14.46 C ATOM 25 CG GLN A 2 8.666 -11.484 -2.539 1.00 17.01 C ATOM 26 CD GLN A 2 7.289 -11.984 -3.006 1.00 20.10 C ATOM 27 OE1 GLN A 2 6.711 -12.893 -2.326 1.00 21.89 O ATOM 28 NE2 GLN A 2 6.708 -11.531 -4.143 1.00 19.49 N ATOM 0 H GLN A 2 10.520 -8.868 -1.681 1.00 9.27 H new ATOM 0 HA GLN A 2 7.629 -8.758 -2.302 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.424 -10.699 -0.686 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.678 -10.845 -0.738 1.00 14.46 H new ATOM 0 HG2 GLN A 2 9.160 -10.961 -3.358 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.294 -12.337 -2.281 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.164 -10.803 -4.694 1.00 19.49 H new ATOM 0 HE22 GLN A 2 5.815 -11.918 -4.448 1.00 19.49 H new ATOM 37 N ILE A 3 6.815 -7.726 -0.291 1.00 5.87 N ATOM 38 CA ILE A 3 6.352 -6.998 0.941 1.00 5.07 C ATOM 39 C ILE A 3 4.894 -7.359 1.302 1.00 4.01 C ATOM 40 O ILE A 3 4.042 -7.590 0.444 1.00 4.61 O ATOM 41 CB ILE A 3 6.451 -5.457 0.876 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.738 -4.841 -0.382 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.944 -5.051 0.977 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.542 -3.307 -0.237 1.00 10.83 C ATOM 0 H ILE A 3 6.137 -7.768 -1.052 1.00 5.87 H new ATOM 0 HA ILE A 3 7.049 -7.339 1.706 1.00 5.07 H new ATOM 0 HB ILE A 3 5.907 -5.038 1.723 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.329 -5.050 -1.274 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.769 -5.320 -0.522 1.00 4.72 H new ATOM 0 HG21 ILE A 3 8.030 -3.965 0.932 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.355 -5.409 1.921 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.498 -5.493 0.149 1.00 5.58 H new ATOM 0 HD11 ILE A 3 5.046 -2.918 -1.126 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.929 -3.100 0.640 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.513 -2.825 -0.123 1.00 10.83 H new ATOM 56 N PHE A 4 4.512 -7.312 2.599 1.00 4.55 N ATOM 57 CA PHE A 4 3.241 -7.838 3.019 1.00 4.68 C ATOM 58 C PHE A 4 2.340 -6.675 3.178 1.00 5.30 C ATOM 59 O PHE A 4 2.673 -5.583 3.550 1.00 5.58 O ATOM 60 CB PHE A 4 3.504 -8.575 4.386 1.00 4.83 C ATOM 61 CG PHE A 4 4.465 -9.726 4.191 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.116 -10.787 3.354 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.787 -9.688 4.760 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.106 -11.734 3.039 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.685 -10.695 4.506 1.00 10.61 C ATOM 66 CZ PHE A 4 6.369 -11.736 3.640 1.00 8.90 C ATOM 0 H PHE A 4 5.077 -6.914 3.349 1.00 4.55 H new ATOM 0 HA PHE A 4 2.788 -8.539 2.318 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.912 -7.872 5.112 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.563 -8.944 4.794 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.115 -10.878 2.960 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.075 -8.861 5.392 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.882 -12.491 2.302 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.652 -10.678 4.986 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.079 -12.524 3.437 1.00 8.90 H new ATOM 76 N VAL A 5 1.051 -6.852 2.853 1.00 4.44 N ATOM 77 CA VAL A 5 0.047 -5.775 2.920 1.00 3.87 C ATOM 78 C VAL A 5 -1.085 -6.436 3.702 1.00 4.93 C ATOM 79 O VAL A 5 -1.695 -7.448 3.321 1.00 6.84 O ATOM 80 CB VAL A 5 -0.370 -5.412 1.464 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.765 -4.653 1.471 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.680 -4.386 0.967 1.00 9.13 C ATOM 0 H VAL A 5 0.673 -7.745 2.536 1.00 4.44 H new ATOM 0 HA VAL A 5 0.375 -4.846 3.387 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.436 -6.311 0.851 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.048 -4.403 0.449 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.527 -5.296 1.912 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.679 -3.738 2.057 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.443 -4.089 -0.055 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.665 -3.508 1.613 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.671 -4.838 0.993 1.00 9.13 H new ATOM 92 N LYS A 6 -1.359 -5.888 4.901 1.00 6.04 N ATOM 93 CA LYS A 6 -2.248 -6.456 5.892 1.00 6.12 C ATOM 94 C LYS A 6 -3.469 -5.596 6.190 1.00 6.57 C ATOM 95 O LYS A 6 -3.317 -4.476 6.673 1.00 5.76 O ATOM 96 CB LYS A 6 -1.455 -6.712 7.212 1.00 7.45 C ATOM 97 CG LYS A 6 -2.204 -7.710 8.195 1.00 11.12 C ATOM 98 CD LYS A 6 -1.335 -7.797 9.454 1.00 14.54 C ATOM 99 CE LYS A 6 -1.771 -8.913 10.366 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.855 -8.975 11.534 1.00 20.55 N ATOM 0 H LYS A 6 -0.945 -5.006 5.202 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.625 -7.389 5.473 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.473 -7.118 6.968 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.290 -5.763 7.721 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -3.203 -7.345 8.435 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.325 -8.691 7.736 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.295 -7.950 9.166 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.381 -6.850 9.992 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -2.795 -8.747 10.700 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.761 -9.862 9.830 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.152 -9.745 12.167 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.116 -9.152 11.205 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.887 -8.072 12.048 1.00 20.55 H new ATOM 114 N THR A 7 -4.690 -6.075 5.911 1.00 7.41 N ATOM 115 CA THR A 7 -5.840 -5.309 6.414 1.00 7.48 C ATOM 116 C THR A 7 -6.091 -5.329 7.904 1.00 8.75 C ATOM 117 O THR A 7 -5.678 -6.248 8.650 1.00 8.58 O ATOM 118 CB THR A 7 -7.166 -5.847 5.806 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.315 -7.196 6.153 1.00 11.78 O ATOM 120 CG2 THR A 7 -7.338 -5.645 4.270 1.00 9.17 C ATOM 0 H THR A 7 -4.901 -6.921 5.382 1.00 7.41 H new ATOM 0 HA THR A 7 -5.567 -4.295 6.123 1.00 7.48 H new ATOM 0 HB THR A 7 -7.960 -5.239 6.239 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.237 -7.359 6.444 1.00 11.78 H new ATOM 0 HG21 THR A 7 -8.296 -6.057 3.954 1.00 9.17 H new ATOM 0 HG22 THR A 7 -7.306 -4.581 4.037 1.00 9.17 H new ATOM 0 HG23 THR A 7 -6.532 -6.156 3.743 1.00 9.17 H new ATOM 128 N LEU A 8 -6.838 -4.350 8.390 1.00 9.84 N ATOM 129 CA LEU A 8 -7.195 -4.286 9.808 1.00 14.15 C ATOM 130 C LEU A 8 -8.101 -5.448 10.225 1.00 17.37 C ATOM 131 O LEU A 8 -7.914 -5.865 11.391 1.00 17.01 O ATOM 132 CB LEU A 8 -7.889 -2.979 10.339 1.00 16.63 C ATOM 133 CG LEU A 8 -7.191 -1.664 9.906 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.072 -0.482 10.158 1.00 19.31 C ATOM 135 CD2 LEU A 8 -5.825 -1.398 10.516 1.00 18.59 C ATOM 0 H LEU A 8 -7.212 -3.586 7.827 1.00 9.84 H new ATOM 0 HA LEU A 8 -6.203 -4.322 10.259 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.921 -2.961 9.988 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -7.923 -3.017 11.428 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.015 -1.811 8.840 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -7.559 0.427 9.846 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.997 -0.590 9.591 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.304 -0.421 11.221 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -5.436 -0.452 10.140 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -5.915 -1.348 11.601 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -5.143 -2.204 10.245 1.00 18.59 H new ATOM 147 N THR A 9 -8.902 -6.088 9.337 1.00 18.33 N ATOM 148 CA THR A 9 -9.642 -7.307 9.409 1.00 19.24 C ATOM 149 C THR A 9 -8.749 -8.528 9.522 1.00 19.48 C ATOM 150 O THR A 9 -9.159 -9.673 9.775 1.00 23.14 O ATOM 151 CB THR A 9 -10.680 -7.492 8.268 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.087 -7.537 6.988 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.615 -6.263 8.363 1.00 19.70 C ATOM 0 H THR A 9 -9.042 -5.664 8.420 1.00 18.33 H new ATOM 0 HA THR A 9 -10.213 -7.216 10.333 1.00 19.24 H new ATOM 0 HB THR A 9 -11.201 -8.442 8.388 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.783 -7.656 6.309 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.377 -6.324 7.586 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.095 -6.246 9.341 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.033 -5.351 8.229 1.00 19.70 H new ATOM 161 N GLY A 10 -7.406 -8.357 9.341 1.00 19.43 N ATOM 162 CA GLY A 10 -6.414 -9.388 9.483 1.00 18.74 C ATOM 163 C GLY A 10 -6.218 -10.455 8.398 1.00 17.62 C ATOM 164 O GLY A 10 -6.017 -11.639 8.664 1.00 19.74 O ATOM 0 H GLY A 10 -7.004 -7.456 9.084 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.454 -8.890 9.617 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.633 -9.915 10.412 1.00 18.74 H new ATOM 168 N LYS A 11 -6.124 -9.977 7.119 1.00 13.56 N ATOM 169 CA LYS A 11 -5.725 -10.748 5.950 1.00 11.91 C ATOM 170 C LYS A 11 -4.507 -10.076 5.402 1.00 10.18 C ATOM 171 O LYS A 11 -4.408 -8.866 5.283 1.00 9.10 O ATOM 172 CB LYS A 11 -6.853 -10.824 4.928 1.00 13.43 C ATOM 173 CG LYS A 11 -6.409 -11.563 3.666 1.00 16.69 C ATOM 174 CD LYS A 11 -7.457 -11.470 2.574 1.00 17.92 C ATOM 175 CE LYS A 11 -7.264 -12.447 1.470 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.195 -12.031 0.465 1.00 21.93 N ATOM 0 H LYS A 11 -6.337 -9.006 6.891 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.503 -11.783 6.211 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.711 -11.333 5.367 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.179 -9.817 4.667 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.469 -11.142 3.308 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.220 -12.610 3.903 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.442 -11.624 3.015 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.448 -10.462 2.160 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.240 -12.428 1.096 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.464 -13.466 1.801 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.866 -12.353 -0.468 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.128 -12.444 0.664 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.268 -10.994 0.467 1.00 21.93 H new ATOM 190 N THR A 12 -3.513 -10.911 5.061 1.00 9.63 N ATOM 191 CA THR A 12 -2.201 -10.535 4.496 1.00 9.85 C ATOM 192 C THR A 12 -2.160 -10.986 3.108 1.00 11.66 C ATOM 193 O THR A 12 -2.718 -12.051 2.789 1.00 12.33 O ATOM 194 CB THR A 12 -1.046 -10.977 5.378 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.214 -10.596 6.720 1.00 10.91 O ATOM 196 CG2 THR A 12 0.279 -10.314 5.023 1.00 9.63 C ATOM 0 H THR A 12 -3.604 -11.920 5.177 1.00 9.63 H new ATOM 0 HA THR A 12 -2.075 -9.452 4.480 1.00 9.85 H new ATOM 0 HB THR A 12 -1.035 -12.056 5.225 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.447 -10.904 7.246 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.058 -10.677 5.693 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.543 -10.557 3.994 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.185 -9.233 5.127 1.00 9.63 H new ATOM 204 N ILE A 13 -1.532 -10.187 2.215 1.00 10.42 N ATOM 205 CA ILE A 13 -1.360 -10.472 0.788 1.00 11.84 C ATOM 206 C ILE A 13 0.098 -10.133 0.487 1.00 10.55 C ATOM 207 O ILE A 13 0.690 -9.256 1.214 1.00 11.92 O ATOM 208 CB ILE A 13 -2.385 -9.978 -0.189 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.495 -8.423 -0.093 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.743 -10.687 -0.034 1.00 17.08 C ATOM 211 CD1 ILE A 13 -2.820 -7.754 -1.438 1.00 16.46 C ATOM 0 H ILE A 13 -1.119 -9.295 2.487 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.578 -11.525 0.611 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.052 -10.233 -1.195 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.268 -8.164 0.630 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.556 -8.022 0.287 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.446 -10.290 -0.766 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.615 -11.757 -0.197 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.130 -10.516 0.971 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -2.882 -6.674 -1.302 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.035 -7.984 -2.158 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.774 -8.129 -1.810 1.00 16.46 H new ATOM 223 N THR A 14 0.701 -10.780 -0.556 1.00 9.39 N ATOM 224 CA THR A 14 2.140 -10.678 -0.679 1.00 9.63 C ATOM 225 C THR A 14 2.347 -10.084 -2.065 1.00 11.20 C ATOM 226 O THR A 14 1.718 -10.457 -3.064 1.00 11.63 O ATOM 227 CB THR A 14 2.904 -11.976 -0.465 1.00 10.38 C ATOM 228 OG1 THR A 14 2.536 -12.448 0.841 1.00 16.30 O ATOM 229 CG2 THR A 14 4.408 -11.810 -0.573 1.00 11.66 C ATOM 0 H THR A 14 0.227 -11.337 -1.267 1.00 9.39 H new ATOM 0 HA THR A 14 2.553 -10.058 0.117 1.00 9.63 H new ATOM 0 HB THR A 14 2.642 -12.688 -1.248 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.178 -12.115 1.502 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.893 -12.773 -0.410 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.663 -11.439 -1.566 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.751 -11.099 0.179 1.00 11.66 H new ATOM 237 N LEU A 15 3.126 -8.947 -2.178 1.00 8.29 N ATOM 238 CA LEU A 15 3.229 -8.223 -3.422 1.00 9.03 C ATOM 239 C LEU A 15 4.663 -8.270 -3.986 1.00 8.59 C ATOM 240 O LEU A 15 5.662 -8.381 -3.221 1.00 7.79 O ATOM 241 CB LEU A 15 2.853 -6.778 -3.367 1.00 11.08 C ATOM 242 CG LEU A 15 1.425 -6.525 -2.777 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.163 -4.991 -2.711 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.323 -7.240 -3.606 1.00 15.27 C ATOM 0 H LEU A 15 3.669 -8.549 -1.412 1.00 8.29 H new ATOM 0 HA LEU A 15 2.508 -8.740 -4.055 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.586 -6.243 -2.764 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.901 -6.360 -4.372 1.00 11.08 H new ATOM 0 HG LEU A 15 1.385 -6.945 -1.772 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.170 -4.809 -2.301 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.911 -4.521 -2.072 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.225 -4.568 -3.714 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.653 -7.039 -3.164 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.340 -6.869 -4.631 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.507 -8.314 -3.606 1.00 15.27 H new ATOM 256 N GLU A 16 4.833 -8.142 -5.300 1.00 11.04 N ATOM 257 CA GLU A 16 6.174 -8.018 -5.821 1.00 11.50 C ATOM 258 C GLU A 16 6.397 -6.672 -6.329 1.00 10.13 C ATOM 259 O GLU A 16 5.660 -6.225 -7.245 1.00 9.83 O ATOM 260 CB GLU A 16 6.471 -8.971 -6.921 1.00 17.22 C ATOM 261 CG GLU A 16 7.979 -9.035 -7.373 1.00 23.33 C ATOM 262 CD GLU A 16 8.830 -9.841 -6.416 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.512 -11.028 -6.221 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.930 -9.339 -5.997 1.00 28.90 O ATOM 0 H GLU A 16 4.085 -8.123 -5.993 1.00 11.04 H new ATOM 0 HA GLU A 16 6.835 -8.244 -4.984 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.161 -9.968 -6.608 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.862 -8.704 -7.784 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.040 -9.475 -8.369 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.378 -8.023 -7.447 1.00 23.33 H new ATOM 271 N VAL A 17 7.372 -5.979 -5.710 1.00 8.99 N ATOM 272 CA VAL A 17 7.574 -4.523 -5.920 1.00 8.85 C ATOM 273 C VAL A 17 9.028 -4.263 -6.080 1.00 8.04 C ATOM 274 O VAL A 17 9.849 -5.015 -5.597 1.00 8.99 O ATOM 275 CB VAL A 17 7.050 -3.661 -4.752 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.543 -3.853 -4.560 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.738 -3.900 -3.387 1.00 10.54 C ATOM 0 H VAL A 17 8.035 -6.400 -5.059 1.00 8.99 H new ATOM 0 HA VAL A 17 7.008 -4.245 -6.809 1.00 8.85 H new ATOM 0 HB VAL A 17 7.293 -2.643 -5.057 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.200 -3.234 -3.731 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.020 -3.561 -5.471 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.335 -4.900 -4.342 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.295 -3.245 -2.637 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.601 -4.939 -3.087 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.803 -3.685 -3.474 1.00 10.54 H new ATOM 287 N GLU A 18 9.426 -3.142 -6.683 1.00 7.29 N ATOM 288 CA GLU A 18 10.754 -2.539 -6.705 1.00 7.08 C ATOM 289 C GLU A 18 10.830 -1.401 -5.686 1.00 6.45 C ATOM 290 O GLU A 18 9.813 -0.857 -5.292 1.00 5.28 O ATOM 291 CB GLU A 18 11.061 -1.914 -8.034 1.00 10.28 C ATOM 292 CG GLU A 18 10.924 -2.944 -9.214 1.00 12.65 C ATOM 293 CD GLU A 18 11.598 -2.512 -10.519 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.864 -2.601 -10.604 1.00 18.17 O ATOM 295 OE2 GLU A 18 10.849 -2.138 -11.461 1.00 14.33 O ATOM 0 H GLU A 18 8.762 -2.583 -7.218 1.00 7.29 H new ATOM 0 HA GLU A 18 11.458 -3.341 -6.485 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.386 -1.075 -8.205 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.074 -1.511 -8.020 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.350 -3.897 -8.899 1.00 12.65 H new ATOM 0 HG3 GLU A 18 9.865 -3.117 -9.407 1.00 12.65 H new ATOM 302 N PRO A 19 12.033 -1.004 -5.264 1.00 7.24 N ATOM 303 CA PRO A 19 12.130 0.077 -4.313 1.00 7.07 C ATOM 304 C PRO A 19 11.774 1.369 -5.004 1.00 6.65 C ATOM 305 O PRO A 19 11.315 2.276 -4.332 1.00 6.37 O ATOM 306 CB PRO A 19 13.623 0.054 -3.949 1.00 7.61 C ATOM 307 CG PRO A 19 13.990 -1.408 -3.983 1.00 8.16 C ATOM 308 CD PRO A 19 13.175 -1.926 -5.149 1.00 7.49 C ATOM 0 HA PRO A 19 11.473 -0.014 -3.448 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.215 0.630 -4.660 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.799 0.486 -2.964 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.059 -1.554 -4.139 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.732 -1.913 -3.052 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.764 -1.939 -6.066 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.839 -2.948 -4.971 1.00 7.49 H new ATOM 316 N SER A 20 11.914 1.439 -6.296 1.00 6.80 N ATOM 317 CA SER A 20 11.520 2.538 -7.178 1.00 6.28 C ATOM 318 C SER A 20 10.034 2.439 -7.663 1.00 8.45 C ATOM 319 O SER A 20 9.605 3.242 -8.491 1.00 7.26 O ATOM 320 CB SER A 20 12.474 2.571 -8.476 1.00 8.57 C ATOM 321 OG SER A 20 12.549 1.258 -9.018 1.00 11.13 O ATOM 0 H SER A 20 12.340 0.674 -6.818 1.00 6.80 H new ATOM 0 HA SER A 20 11.620 3.450 -6.589 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.079 3.265 -9.218 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.468 2.926 -8.206 1.00 8.57 H new ATOM 0 HG SER A 20 13.126 1.264 -9.810 1.00 11.13 H new ATOM 327 N ASP A 21 9.198 1.410 -7.185 1.00 7.50 N ATOM 328 CA ASP A 21 7.829 1.378 -7.529 1.00 7.70 C ATOM 329 C ASP A 21 7.098 2.406 -6.685 1.00 7.08 C ATOM 330 O ASP A 21 7.403 2.593 -5.515 1.00 8.11 O ATOM 331 CB ASP A 21 7.196 -0.045 -7.356 1.00 11.00 C ATOM 332 CG ASP A 21 7.336 -0.950 -8.562 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.054 -0.418 -9.651 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.659 -2.171 -8.475 1.00 14.36 O ATOM 0 H ASP A 21 9.508 0.647 -6.582 1.00 7.50 H new ATOM 0 HA ASP A 21 7.731 1.620 -8.587 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.659 -0.532 -6.498 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.137 0.069 -7.125 1.00 11.00 H new ATOM 339 N THR A 22 6.132 3.165 -7.238 1.00 5.37 N ATOM 340 CA THR A 22 5.387 4.175 -6.458 1.00 6.01 C ATOM 341 C THR A 22 4.290 3.544 -5.610 1.00 8.01 C ATOM 342 O THR A 22 3.742 2.437 -5.804 1.00 8.11 O ATOM 343 CB THR A 22 4.845 5.373 -7.300 1.00 8.92 C ATOM 344 OG1 THR A 22 4.033 4.953 -8.334 1.00 10.22 O ATOM 345 CG2 THR A 22 5.937 6.221 -7.896 1.00 9.65 C ATOM 0 H THR A 22 5.850 3.099 -8.216 1.00 5.37 H new ATOM 0 HA THR A 22 6.128 4.610 -5.787 1.00 6.01 H new ATOM 0 HB THR A 22 4.276 5.971 -6.588 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.713 5.732 -8.836 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.494 7.036 -8.469 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.555 6.633 -7.098 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.555 5.609 -8.554 1.00 9.65 H new ATOM 353 N ILE A 23 3.800 4.348 -4.660 1.00 8.32 N ATOM 354 CA ILE A 23 2.602 3.948 -3.851 1.00 9.92 C ATOM 355 C ILE A 23 1.399 3.655 -4.721 1.00 10.01 C ATOM 356 O ILE A 23 0.578 2.741 -4.466 1.00 8.71 O ATOM 357 CB ILE A 23 2.342 4.971 -2.799 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.596 5.118 -1.808 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.960 4.675 -2.007 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.968 3.918 -0.945 1.00 12.30 C ATOM 0 H ILE A 23 4.190 5.260 -4.423 1.00 8.32 H new ATOM 0 HA ILE A 23 2.814 3.006 -3.345 1.00 9.92 H new ATOM 0 HB ILE A 23 2.215 5.933 -3.295 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.467 5.381 -2.408 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.400 5.960 -1.144 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.804 5.442 -1.248 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.128 4.687 -2.711 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.017 3.697 -1.529 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.832 4.167 -0.329 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.127 3.658 -0.302 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.211 3.070 -1.586 1.00 12.30 H new ATOM 372 N GLU A 24 1.131 4.435 -5.803 1.00 9.54 N ATOM 373 CA GLU A 24 0.208 4.176 -6.870 1.00 11.81 C ATOM 374 C GLU A 24 0.408 2.769 -7.492 1.00 11.14 C ATOM 375 O GLU A 24 -0.532 2.068 -7.751 1.00 10.62 O ATOM 376 CB GLU A 24 0.400 5.279 -7.939 1.00 19.24 C ATOM 377 CG GLU A 24 -0.484 5.118 -9.259 1.00 27.76 C ATOM 378 CD GLU A 24 -0.251 6.274 -10.172 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.807 6.274 -10.902 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.049 7.229 -10.207 1.00 34.80 O ATOM 0 H GLU A 24 1.610 5.326 -5.933 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.808 4.192 -6.476 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.172 6.244 -7.486 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.451 5.302 -8.227 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.230 4.187 -9.766 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.540 5.059 -8.995 1.00 27.76 H new ATOM 387 N ASN A 25 1.648 2.365 -7.823 1.00 9.43 N ATOM 388 CA ASN A 25 2.002 1.028 -8.290 1.00 10.96 C ATOM 389 C ASN A 25 1.672 0.002 -7.215 1.00 9.68 C ATOM 390 O ASN A 25 1.207 -1.117 -7.502 1.00 9.33 O ATOM 391 CB ASN A 25 3.465 0.959 -8.653 1.00 16.78 C ATOM 392 CG ASN A 25 3.677 1.726 -9.957 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.815 2.453 -10.562 1.00 25.66 O ATOM 394 ND2 ASN A 25 4.960 1.646 -10.362 1.00 24.70 N ATOM 0 H ASN A 25 2.453 2.988 -7.768 1.00 9.43 H new ATOM 0 HA ASN A 25 1.421 0.805 -9.185 1.00 10.96 H new ATOM 0 HB2 ASN A 25 4.073 1.389 -7.857 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.778 -0.079 -8.769 1.00 16.78 H new ATOM 0 HD21 ASN A 25 5.272 2.176 -11.176 1.00 24.70 H new ATOM 0 HD22 ASN A 25 5.619 1.056 -9.855 1.00 24.70 H new ATOM 401 N VAL A 26 1.949 0.259 -5.954 1.00 6.52 N ATOM 402 CA VAL A 26 1.556 -0.615 -4.855 1.00 5.53 C ATOM 403 C VAL A 26 0.011 -0.807 -4.826 1.00 4.42 C ATOM 404 O VAL A 26 -0.512 -1.901 -4.668 1.00 3.40 O ATOM 405 CB VAL A 26 2.062 -0.163 -3.495 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.725 -1.168 -2.400 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.621 -0.241 -3.590 1.00 8.12 C ATOM 0 H VAL A 26 2.459 1.089 -5.654 1.00 6.52 H new ATOM 0 HA VAL A 26 2.038 -1.572 -5.053 1.00 5.53 H new ATOM 0 HB VAL A 26 1.633 0.812 -3.265 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.105 -0.806 -1.445 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.644 -1.290 -2.338 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.185 -2.128 -2.633 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.059 0.072 -2.642 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.921 -1.266 -3.808 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.970 0.417 -4.386 1.00 8.12 H new ATOM 417 N LYS A 27 -0.734 0.283 -4.978 1.00 2.64 N ATOM 418 CA LYS A 27 -2.168 0.259 -4.984 1.00 4.14 C ATOM 419 C LYS A 27 -2.763 -0.468 -6.220 1.00 5.58 C ATOM 420 O LYS A 27 -3.750 -1.204 -6.018 1.00 4.11 O ATOM 421 CB LYS A 27 -2.680 1.751 -5.063 1.00 3.97 C ATOM 422 CG LYS A 27 -2.611 2.417 -3.678 1.00 7.45 C ATOM 423 CD LYS A 27 -3.243 3.807 -3.775 1.00 9.02 C ATOM 424 CE LYS A 27 -3.458 4.557 -2.425 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.211 5.776 -2.610 1.00 15.47 N ATOM 0 H LYS A 27 -0.339 1.215 -5.101 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.481 -0.269 -4.083 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.074 2.313 -5.774 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.705 1.771 -5.432 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.138 1.812 -2.940 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.576 2.494 -3.346 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.615 4.426 -4.415 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.208 3.711 -4.272 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.983 3.906 -1.726 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.491 4.790 -1.979 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -4.482 6.161 -1.683 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.627 6.471 -3.117 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -5.068 5.574 -3.164 1.00 15.47 H new ATOM 439 N ALA A 28 -2.162 -0.283 -7.379 1.00 6.61 N ATOM 440 CA ALA A 28 -2.497 -1.154 -8.558 1.00 7.74 C ATOM 441 C ALA A 28 -2.334 -2.687 -8.296 1.00 9.17 C ATOM 442 O ALA A 28 -3.071 -3.522 -8.685 1.00 11.45 O ATOM 443 CB ALA A 28 -1.641 -0.636 -9.766 1.00 7.68 C ATOM 0 H ALA A 28 -1.456 0.432 -7.558 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.561 -1.068 -8.779 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -1.852 -1.241 -10.648 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.893 0.404 -9.971 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.582 -0.711 -9.520 1.00 7.68 H new ATOM 449 N LYS A 29 -1.203 -3.127 -7.584 1.00 8.96 N ATOM 450 CA LYS A 29 -0.982 -4.536 -7.246 1.00 7.90 C ATOM 451 C LYS A 29 -1.907 -5.084 -6.175 1.00 6.92 C ATOM 452 O LYS A 29 -2.284 -6.244 -6.232 1.00 6.87 O ATOM 453 CB LYS A 29 0.500 -4.628 -6.758 1.00 10.28 C ATOM 454 CG LYS A 29 1.407 -4.466 -7.972 1.00 14.94 C ATOM 455 CD LYS A 29 2.791 -4.123 -7.451 1.00 19.69 C ATOM 456 CE LYS A 29 3.883 -3.742 -8.473 1.00 22.63 C ATOM 457 NZ LYS A 29 4.485 -4.851 -9.270 1.00 24.98 N ATOM 0 H LYS A 29 -0.466 -2.502 -7.257 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.192 -5.142 -8.127 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.707 -3.852 -6.021 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.682 -5.586 -6.271 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.433 -5.384 -8.559 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.036 -3.678 -8.628 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.687 -3.294 -6.751 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.153 -4.978 -6.881 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.458 -3.018 -9.168 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.686 -3.236 -7.937 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.976 -4.457 -10.098 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 5.165 -5.373 -8.681 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.735 -5.497 -9.588 1.00 24.98 H new ATOM 471 N ILE A 30 -2.367 -4.257 -5.185 1.00 4.57 N ATOM 472 CA ILE A 30 -3.427 -4.605 -4.175 1.00 5.58 C ATOM 473 C ILE A 30 -4.731 -4.737 -4.906 1.00 7.26 C ATOM 474 O ILE A 30 -5.507 -5.666 -4.794 1.00 9.46 O ATOM 475 CB ILE A 30 -3.544 -3.628 -3.090 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.251 -3.529 -2.280 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.786 -3.888 -2.215 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.205 -2.293 -1.390 1.00 2.00 C ATOM 0 H ILE A 30 -2.006 -3.311 -5.062 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.145 -5.541 -3.693 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.696 -2.648 -3.543 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.146 -4.420 -1.662 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.401 -3.512 -2.962 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.835 -3.141 -1.422 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.684 -3.825 -2.830 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.718 -4.882 -1.773 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.265 -2.276 -0.839 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.281 -1.397 -2.007 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.037 -2.320 -0.686 1.00 2.00 H new ATOM 490 N GLN A 31 -5.048 -3.820 -5.827 1.00 7.06 N ATOM 491 CA GLN A 31 -6.261 -3.745 -6.602 1.00 8.67 C ATOM 492 C GLN A 31 -6.433 -4.988 -7.428 1.00 10.90 C ATOM 493 O GLN A 31 -7.532 -5.480 -7.632 1.00 9.63 O ATOM 494 CB GLN A 31 -6.165 -2.508 -7.572 1.00 9.12 C ATOM 495 CG GLN A 31 -7.265 -2.482 -8.653 1.00 10.76 C ATOM 496 CD GLN A 31 -7.115 -1.289 -9.578 1.00 13.78 C ATOM 497 OE1 GLN A 31 -5.987 -1.098 -10.029 1.00 14.48 O ATOM 498 NE2 GLN A 31 -8.194 -0.511 -9.864 1.00 14.76 N ATOM 0 H GLN A 31 -4.406 -3.061 -6.056 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.110 -3.644 -5.926 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.223 -1.592 -6.985 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.190 -2.514 -8.059 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.224 -3.402 -9.236 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.244 -2.451 -8.175 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.102 -0.728 -9.454 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -8.095 0.289 -10.489 1.00 14.76 H new ATOM 507 N ASP A 32 -5.318 -5.509 -8.004 1.00 10.93 N ATOM 508 CA ASP A 32 -5.300 -6.752 -8.784 1.00 14.01 C ATOM 509 C ASP A 32 -5.740 -7.945 -7.962 1.00 14.04 C ATOM 510 O ASP A 32 -6.685 -8.641 -8.346 1.00 13.39 O ATOM 511 CB ASP A 32 -3.868 -6.956 -9.371 1.00 18.01 C ATOM 512 CG ASP A 32 -3.956 -7.743 -10.697 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.840 -7.312 -11.535 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.312 -8.807 -10.891 1.00 25.17 O ATOM 0 H ASP A 32 -4.402 -5.065 -7.933 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.018 -6.668 -9.600 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.393 -5.990 -9.541 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.245 -7.496 -8.657 1.00 18.01 H new ATOM 519 N LYS A 33 -5.067 -8.181 -6.798 1.00 14.22 N ATOM 520 CA LYS A 33 -5.443 -9.315 -5.940 1.00 14.00 C ATOM 521 C LYS A 33 -6.712 -9.218 -5.200 1.00 12.37 C ATOM 522 O LYS A 33 -7.401 -10.193 -4.975 1.00 12.17 O ATOM 523 CB LYS A 33 -4.208 -9.565 -4.976 1.00 18.62 C ATOM 524 CG LYS A 33 -3.059 -10.397 -5.682 1.00 24.00 C ATOM 525 CD LYS A 33 -2.014 -10.803 -4.707 1.00 27.61 C ATOM 526 CE LYS A 33 -0.916 -11.664 -5.373 1.00 27.64 C ATOM 527 NZ LYS A 33 0.137 -12.177 -4.466 1.00 30.06 N ATOM 0 H LYS A 33 -4.291 -7.617 -6.452 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.657 -10.159 -6.595 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -3.809 -8.607 -4.643 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.545 -10.096 -4.086 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.485 -11.283 -6.153 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.608 -9.800 -6.475 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.562 -9.914 -4.266 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.473 -11.364 -3.893 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.393 -12.513 -5.863 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.440 -11.072 -6.154 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.866 -12.668 -5.023 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 0.570 -11.383 -3.952 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.284 -12.841 -3.785 1.00 30.06 H new ATOM 541 N GLU A 34 -7.102 -7.979 -4.719 1.00 10.11 N ATOM 542 CA GLU A 34 -8.151 -7.782 -3.737 1.00 10.07 C ATOM 543 C GLU A 34 -9.339 -6.982 -4.239 1.00 9.32 C ATOM 544 O GLU A 34 -10.440 -7.010 -3.708 1.00 11.61 O ATOM 545 CB GLU A 34 -7.547 -7.165 -2.429 1.00 14.77 C ATOM 546 CG GLU A 34 -6.529 -8.182 -1.777 1.00 18.75 C ATOM 547 CD GLU A 34 -7.238 -9.482 -1.358 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.681 -9.444 -0.150 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.322 -10.472 -2.125 1.00 25.19 O ATOM 0 H GLU A 34 -6.671 -7.108 -5.028 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.561 -8.768 -3.519 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.041 -6.227 -2.658 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.345 -6.933 -1.724 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.733 -8.410 -2.486 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.059 -7.724 -0.907 1.00 18.75 H new ATOM 556 N GLY A 35 -9.239 -6.279 -5.397 1.00 7.22 N ATOM 557 CA GLY A 35 -10.485 -5.682 -5.875 1.00 6.29 C ATOM 558 C GLY A 35 -10.880 -4.343 -5.184 1.00 6.93 C ATOM 559 O GLY A 35 -12.083 -4.138 -4.898 1.00 7.41 O ATOM 0 H GLY A 35 -8.400 -6.128 -5.957 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.399 -5.509 -6.948 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.293 -6.400 -5.732 1.00 6.29 H new ATOM 563 N ILE A 36 -9.964 -3.442 -4.849 1.00 5.86 N ATOM 564 CA ILE A 36 -10.239 -2.256 -4.090 1.00 6.07 C ATOM 565 C ILE A 36 -9.866 -1.086 -5.058 1.00 6.36 C ATOM 566 O ILE A 36 -8.692 -1.108 -5.466 1.00 6.18 O ATOM 567 CB ILE A 36 -9.427 -2.186 -2.823 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.477 -3.568 -2.073 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.082 -0.996 -2.077 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.490 -3.592 -0.884 1.00 9.49 C ATOM 0 H ILE A 36 -8.983 -3.531 -5.113 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.278 -2.222 -3.761 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.358 -2.017 -2.949 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.489 -3.754 -1.713 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.233 -4.371 -2.768 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.574 -0.840 -1.125 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.999 -0.095 -2.685 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.134 -1.215 -1.895 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.546 -4.559 -0.384 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.476 -3.431 -1.250 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.751 -2.803 -0.178 1.00 9.49 H new ATOM 582 N PRO A 37 -10.688 -0.090 -5.386 1.00 8.65 N ATOM 583 CA PRO A 37 -10.308 1.145 -6.104 1.00 9.18 C ATOM 584 C PRO A 37 -9.054 1.786 -5.480 1.00 9.85 C ATOM 585 O PRO A 37 -8.976 1.856 -4.253 1.00 8.51 O ATOM 586 CB PRO A 37 -11.476 2.029 -5.905 1.00 11.42 C ATOM 587 CG PRO A 37 -12.636 1.069 -5.920 1.00 9.27 C ATOM 588 CD PRO A 37 -12.120 -0.087 -5.072 1.00 8.33 C ATOM 0 HA PRO A 37 -10.070 0.962 -7.152 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.414 2.572 -4.962 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.558 2.773 -6.697 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.536 1.514 -5.495 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.885 0.750 -6.932 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.303 0.075 -4.010 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.597 -1.031 -5.338 1.00 8.33 H new ATOM 596 N PRO A 38 -8.045 2.315 -6.148 1.00 8.71 N ATOM 597 CA PRO A 38 -7.037 3.158 -5.591 1.00 9.08 C ATOM 598 C PRO A 38 -7.375 4.378 -4.733 1.00 9.28 C ATOM 599 O PRO A 38 -6.518 4.795 -3.974 1.00 6.50 O ATOM 600 CB PRO A 38 -6.207 3.593 -6.835 1.00 10.31 C ATOM 601 CG PRO A 38 -6.290 2.316 -7.815 1.00 10.81 C ATOM 602 CD PRO A 38 -7.750 1.948 -7.536 1.00 12.00 C ATOM 0 HA PRO A 38 -6.552 2.560 -4.819 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.624 4.485 -7.303 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.176 3.826 -6.567 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.104 2.565 -8.860 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.590 1.524 -7.547 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.415 2.475 -8.220 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.912 0.882 -7.692 1.00 12.00 H new ATOM 610 N ASP A 39 -8.587 4.931 -4.821 1.00 11.20 N ATOM 611 CA ASP A 39 -9.113 6.099 -4.082 1.00 14.96 C ATOM 612 C ASP A 39 -9.957 5.701 -2.917 1.00 13.99 C ATOM 613 O ASP A 39 -10.609 6.509 -2.254 1.00 13.75 O ATOM 614 CB ASP A 39 -9.977 7.152 -4.846 1.00 24.16 C ATOM 615 CG ASP A 39 -9.131 7.667 -5.933 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.180 8.469 -5.682 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.366 7.353 -7.108 1.00 35.55 O ATOM 0 H ASP A 39 -9.286 4.550 -5.458 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.166 6.573 -3.823 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.885 6.697 -5.242 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.288 7.957 -4.180 1.00 24.16 H new ATOM 622 N GLN A 40 -10.024 4.355 -2.683 1.00 11.60 N ATOM 623 CA GLN A 40 -10.712 3.714 -1.551 1.00 10.76 C ATOM 624 C GLN A 40 -9.665 3.015 -0.703 1.00 8.01 C ATOM 625 O GLN A 40 -10.011 2.425 0.324 1.00 8.96 O ATOM 626 CB GLN A 40 -11.828 2.724 -2.124 1.00 11.14 C ATOM 627 CG GLN A 40 -12.766 2.162 -1.021 1.00 14.85 C ATOM 628 CD GLN A 40 -14.064 1.601 -1.636 1.00 16.11 C ATOM 629 OE1 GLN A 40 -15.012 2.323 -2.032 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.186 0.242 -1.785 1.00 18.16 N ATOM 0 H GLN A 40 -9.582 3.678 -3.305 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.225 4.435 -0.915 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.426 3.251 -2.868 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.341 1.894 -2.636 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.252 1.376 -0.467 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.008 2.950 -0.307 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -13.435 -0.375 -1.474 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.028 -0.151 -2.206 1.00 18.16 H new ATOM 639 N GLN A 41 -8.369 3.155 -1.142 1.00 6.52 N ATOM 640 CA GLN A 41 -7.313 2.456 -0.359 1.00 3.87 C ATOM 641 C GLN A 41 -6.546 3.640 0.390 1.00 4.79 C ATOM 642 O GLN A 41 -6.188 4.633 -0.180 1.00 6.34 O ATOM 643 CB GLN A 41 -6.339 1.740 -1.324 1.00 4.20 C ATOM 644 CG GLN A 41 -6.858 0.426 -1.909 1.00 3.20 C ATOM 645 CD GLN A 41 -5.784 -0.120 -2.757 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.720 -0.363 -2.219 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.179 -0.196 -4.080 1.00 7.13 N ATOM 0 H GLN A 41 -8.059 3.691 -1.952 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.714 1.707 0.323 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.101 2.417 -2.145 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.407 1.542 -0.795 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.117 -0.275 -1.115 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.763 0.594 -2.493 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.132 0.054 -4.343 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.517 -0.502 -4.793 1.00 7.13 H new ATOM 656 N ARG A 42 -6.276 3.341 1.650 1.00 5.73 N ATOM 657 CA ARG A 42 -5.439 4.151 2.593 1.00 6.97 C ATOM 658 C ARG A 42 -4.325 3.242 3.102 1.00 7.15 C ATOM 659 O ARG A 42 -4.623 2.424 3.937 1.00 7.33 O ATOM 660 CB ARG A 42 -6.315 4.675 3.793 1.00 13.23 C ATOM 661 CG ARG A 42 -7.405 5.727 3.380 1.00 21.27 C ATOM 662 CD ARG A 42 -8.106 6.232 4.600 1.00 26.14 C ATOM 663 NE ARG A 42 -8.859 7.506 4.242 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.921 8.024 4.932 1.00 34.32 C ATOM 665 NH1 ARG A 42 -10.381 7.616 6.079 1.00 35.30 N ATOM 666 NH2 ARG A 42 -10.442 9.093 4.390 1.00 36.39 N ATOM 0 H ARG A 42 -6.639 2.494 2.087 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.023 5.022 2.088 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.807 3.826 4.268 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.659 5.122 4.540 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.940 6.556 2.847 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -8.123 5.272 2.698 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.797 5.478 4.977 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -7.386 6.430 5.394 1.00 26.14 H new ATOM 0 HE ARG A 42 -8.545 8.017 3.417 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.938 6.830 6.556 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -11.184 8.082 6.501 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -10.052 9.468 3.525 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -11.239 9.552 4.832 1.00 36.39 H new ATOM 680 N LEU A 43 -3.036 3.386 2.670 1.00 4.65 N ATOM 681 CA LEU A 43 -2.006 2.472 3.083 1.00 3.51 C ATOM 682 C LEU A 43 -1.148 3.254 4.160 1.00 5.56 C ATOM 683 O LEU A 43 -0.662 4.328 3.881 1.00 4.19 O ATOM 684 CB LEU A 43 -1.100 2.170 1.851 1.00 3.74 C ATOM 685 CG LEU A 43 -1.795 1.844 0.539 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.743 1.308 -0.406 1.00 9.55 C ATOM 687 CD2 LEU A 43 -3.001 0.837 0.641 1.00 6.41 C ATOM 0 H LEU A 43 -2.721 4.127 2.044 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.411 1.540 3.479 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.456 3.034 1.686 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.451 1.332 2.106 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.253 2.766 0.181 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.204 1.062 -1.362 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.028 2.064 -0.559 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -0.293 0.412 0.021 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -3.424 0.674 -0.350 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -2.649 -0.112 1.046 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.766 1.251 1.298 1.00 6.41 H new ATOM 699 N ILE A 44 -1.059 2.648 5.380 1.00 4.58 N ATOM 700 CA ILE A 44 -0.412 3.311 6.544 1.00 5.55 C ATOM 701 C ILE A 44 0.800 2.502 6.892 1.00 5.46 C ATOM 702 O ILE A 44 0.745 1.281 6.953 1.00 6.04 O ATOM 703 CB ILE A 44 -1.350 3.502 7.754 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.595 4.263 7.265 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.605 4.190 8.952 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.742 4.267 8.250 1.00 13.90 C ATOM 0 H ILE A 44 -1.422 1.716 5.578 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.136 4.329 6.268 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.675 2.542 8.156 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.315 5.293 7.046 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.935 3.819 6.329 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.294 4.310 9.788 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.237 3.570 9.261 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.240 5.168 8.640 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.580 4.823 7.830 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -4.052 3.242 8.452 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.422 4.739 9.179 1.00 13.90 H new ATOM 718 N PHE A 45 1.938 3.171 7.106 1.00 6.75 N ATOM 719 CA PHE A 45 3.141 2.498 7.556 1.00 4.70 C ATOM 720 C PHE A 45 3.926 3.590 8.415 1.00 6.34 C ATOM 721 O PHE A 45 4.064 4.768 8.100 1.00 5.45 O ATOM 722 CB PHE A 45 3.933 2.068 6.278 1.00 5.51 C ATOM 723 CG PHE A 45 5.269 1.521 6.545 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.556 0.254 6.968 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.422 2.454 6.428 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.836 -0.173 7.292 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.686 2.061 6.812 1.00 6.64 C ATOM 728 CZ PHE A 45 7.881 0.749 7.291 1.00 6.84 C ATOM 0 H PHE A 45 2.042 4.177 6.972 1.00 6.75 H new ATOM 0 HA PHE A 45 2.969 1.606 8.158 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.350 1.322 5.739 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.033 2.931 5.620 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.744 -0.453 7.055 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.267 3.449 6.038 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.020 -1.207 7.542 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.516 2.749 6.747 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.852 0.455 7.662 1.00 6.84 H new ATOM 738 N ALA A 46 4.500 3.170 9.527 1.00 6.53 N ATOM 739 CA ALA A 46 5.270 3.943 10.380 1.00 7.15 C ATOM 740 C ALA A 46 4.609 5.306 10.752 1.00 9.00 C ATOM 741 O ALA A 46 5.159 6.395 10.685 1.00 11.15 O ATOM 742 CB ALA A 46 6.648 4.192 9.656 1.00 8.99 C ATOM 0 H ALA A 46 4.412 2.206 9.847 1.00 6.53 H new ATOM 0 HA ALA A 46 5.389 3.409 11.323 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.290 4.800 10.294 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.133 3.236 9.458 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.475 4.713 8.714 1.00 8.99 H new ATOM 748 N GLY A 47 3.291 5.205 11.092 1.00 9.35 N ATOM 749 CA GLY A 47 2.491 6.320 11.618 1.00 11.68 C ATOM 750 C GLY A 47 1.921 7.295 10.630 1.00 11.14 C ATOM 751 O GLY A 47 1.143 8.136 11.062 1.00 13.93 O ATOM 0 H GLY A 47 2.763 4.337 11.003 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.664 5.899 12.190 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.112 6.877 12.319 1.00 11.68 H new ATOM 755 N LYS A 48 2.252 7.182 9.382 1.00 10.47 N ATOM 756 CA LYS A 48 1.614 8.125 8.451 1.00 8.82 C ATOM 757 C LYS A 48 0.987 7.398 7.222 1.00 7.68 C ATOM 758 O LYS A 48 1.334 6.293 6.841 1.00 6.47 O ATOM 759 CB LYS A 48 2.591 9.096 7.898 1.00 9.74 C ATOM 760 CG LYS A 48 3.380 9.809 9.068 1.00 14.14 C ATOM 761 CD LYS A 48 4.344 10.771 8.451 1.00 16.32 C ATOM 762 CE LYS A 48 5.685 10.308 7.814 1.00 20.04 C ATOM 763 NZ LYS A 48 5.498 9.485 6.554 1.00 23.92 N ATOM 0 H LYS A 48 2.906 6.509 8.983 1.00 10.47 H new ATOM 0 HA LYS A 48 0.846 8.629 9.038 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.291 8.582 7.239 1.00 9.74 H new ATOM 0 HB3 LYS A 48 2.072 9.840 7.294 1.00 9.74 H new ATOM 0 HG2 LYS A 48 2.690 10.332 9.730 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.909 9.074 9.675 1.00 14.14 H new ATOM 0 HD2 LYS A 48 3.798 11.308 7.675 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.598 11.498 9.223 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.290 11.184 7.581 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.242 9.721 8.544 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 6.303 9.642 5.914 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 5.445 8.477 6.803 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 4.618 9.771 6.080 1.00 23.92 H new ATOM 777 N GLN A 49 0.003 8.021 6.629 1.00 8.89 N ATOM 778 CA GLN A 49 -0.613 7.653 5.361 1.00 7.18 C ATOM 779 C GLN A 49 0.226 7.910 4.143 1.00 8.23 C ATOM 780 O GLN A 49 0.485 9.013 3.709 1.00 9.70 O ATOM 781 CB GLN A 49 -2.058 8.281 5.257 1.00 11.67 C ATOM 782 CG GLN A 49 -2.914 7.657 4.142 1.00 15.82 C ATOM 783 CD GLN A 49 -4.145 8.504 3.935 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.247 9.237 2.905 1.00 23.23 O ATOM 785 NE2 GLN A 49 -5.142 8.485 4.820 1.00 20.67 N ATOM 0 H GLN A 49 -0.424 8.853 7.037 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.701 6.567 5.370 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.570 8.157 6.211 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.969 9.353 5.080 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.340 7.595 3.217 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -3.198 6.639 4.410 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -5.074 7.900 5.653 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.973 9.055 4.664 1.00 20.67 H new ATOM 794 N LEU A 50 0.718 6.851 3.443 1.00 6.51 N ATOM 795 CA LEU A 50 1.549 6.828 2.238 1.00 7.41 C ATOM 796 C LEU A 50 0.863 7.502 1.086 1.00 8.27 C ATOM 797 O LEU A 50 -0.354 7.596 1.038 1.00 8.34 O ATOM 798 CB LEU A 50 2.041 5.391 1.924 1.00 7.13 C ATOM 799 CG LEU A 50 2.691 4.636 3.079 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.974 3.217 2.668 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.039 5.321 3.483 1.00 9.11 C ATOM 0 H LEU A 50 0.513 5.901 3.753 1.00 6.51 H new ATOM 0 HA LEU A 50 2.448 7.415 2.425 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.192 4.808 1.568 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.757 5.445 1.104 1.00 7.13 H new ATOM 0 HG LEU A 50 2.007 4.648 3.927 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.438 2.684 3.498 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.041 2.724 2.396 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.649 3.214 1.812 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.493 4.772 4.308 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.718 5.320 2.630 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.847 6.348 3.792 1.00 9.11 H new ATOM 813 N GLU A 51 1.661 8.004 0.121 1.00 9.43 N ATOM 814 CA GLU A 51 1.181 8.942 -0.880 1.00 11.90 C ATOM 815 C GLU A 51 1.592 8.529 -2.329 1.00 11.49 C ATOM 816 O GLU A 51 2.779 8.321 -2.612 1.00 9.88 O ATOM 817 CB GLU A 51 1.793 10.320 -0.673 1.00 16.56 C ATOM 818 CG GLU A 51 1.437 11.099 0.591 1.00 26.06 C ATOM 819 CD GLU A 51 1.780 12.571 0.645 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.092 13.493 0.144 1.00 33.44 O ATOM 821 OE2 GLU A 51 2.861 12.808 1.259 1.00 32.13 O ATOM 0 H GLU A 51 2.648 7.764 0.025 1.00 9.43 H new ATOM 0 HA GLU A 51 0.097 8.947 -0.768 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.877 10.207 -0.697 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.518 10.936 -1.529 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.363 11.002 0.751 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.930 10.611 1.432 1.00 26.06 H new ATOM 828 N ASP A 52 0.577 8.404 -3.177 1.00 12.71 N ATOM 829 CA ASP A 52 0.435 7.950 -4.549 1.00 16.56 C ATOM 830 C ASP A 52 1.672 8.293 -5.376 1.00 15.83 C ATOM 831 O ASP A 52 2.220 7.317 -5.950 1.00 17.21 O ATOM 832 CB ASP A 52 -0.960 8.354 -5.114 1.00 21.05 C ATOM 833 CG ASP A 52 -1.997 8.028 -4.087 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.025 8.679 -3.012 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.868 7.191 -4.379 1.00 25.82 O ATOM 0 H ASP A 52 -0.346 8.677 -2.838 1.00 12.71 H new ATOM 0 HA ASP A 52 0.418 6.862 -4.605 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.980 9.418 -5.349 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.163 7.819 -6.041 1.00 21.05 H new ATOM 840 N GLY A 53 2.150 9.527 -5.400 1.00 15.00 N ATOM 841 CA GLY A 53 3.305 9.928 -6.163 1.00 11.77 C ATOM 842 C GLY A 53 4.714 9.586 -5.688 1.00 11.10 C ATOM 843 O GLY A 53 5.666 9.697 -6.395 1.00 11.25 O ATOM 0 H GLY A 53 1.729 10.292 -4.873 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.192 9.504 -7.161 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.258 11.012 -6.270 1.00 11.77 H new ATOM 847 N ARG A 54 4.814 9.057 -4.427 1.00 8.53 N ATOM 848 CA ARG A 54 6.067 8.792 -3.814 1.00 9.05 C ATOM 849 C ARG A 54 6.433 7.339 -4.014 1.00 8.96 C ATOM 850 O ARG A 54 5.599 6.558 -4.388 1.00 11.60 O ATOM 851 CB ARG A 54 5.966 8.975 -2.283 1.00 7.97 C ATOM 852 CG ARG A 54 5.400 10.349 -1.842 1.00 9.62 C ATOM 853 CD ARG A 54 6.454 11.388 -2.049 1.00 12.20 C ATOM 854 NE ARG A 54 5.722 12.763 -2.069 1.00 18.23 N ATOM 855 CZ ARG A 54 6.286 13.928 -1.707 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.565 14.006 -1.341 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.470 15.006 -1.583 1.00 23.38 N ATOM 0 H ARG A 54 4.008 8.820 -3.848 1.00 8.53 H new ATOM 0 HA ARG A 54 6.797 9.471 -4.255 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.333 8.187 -1.875 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.957 8.846 -1.847 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.509 10.594 -2.420 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.102 10.316 -0.794 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.194 11.354 -1.250 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.987 11.219 -2.985 1.00 12.20 H new ATOM 0 HE ARG A 54 4.750 12.780 -2.377 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.145 13.167 -1.330 1.00 25.50 H new ATOM 0 HH12 ARG A 54 7.964 14.905 -1.072 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.470 14.912 -1.763 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.857 15.910 -1.310 1.00 23.38 H new ATOM 871 N THR A 55 7.704 6.887 -3.828 1.00 9.05 N ATOM 872 CA THR A 55 8.204 5.537 -4.023 1.00 9.03 C ATOM 873 C THR A 55 8.518 4.979 -2.689 1.00 8.15 C ATOM 874 O THR A 55 8.664 5.685 -1.681 1.00 5.91 O ATOM 875 CB THR A 55 9.460 5.294 -4.881 1.00 11.15 C ATOM 876 OG1 THR A 55 10.673 5.768 -4.335 1.00 11.95 O ATOM 877 CG2 THR A 55 9.200 5.944 -6.216 1.00 11.71 C ATOM 0 H THR A 55 8.442 7.518 -3.516 1.00 9.05 H new ATOM 0 HA THR A 55 7.397 5.071 -4.588 1.00 9.03 H new ATOM 0 HB THR A 55 9.610 4.217 -4.949 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.528 6.649 -3.932 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.064 5.800 -6.865 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.321 5.492 -6.676 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.027 7.011 -6.074 1.00 11.71 H new ATOM 885 N LEU A 56 8.582 3.646 -2.576 1.00 6.91 N ATOM 886 CA LEU A 56 8.981 2.990 -1.321 1.00 8.29 C ATOM 887 C LEU A 56 10.458 3.326 -0.960 1.00 8.05 C ATOM 888 O LEU A 56 10.898 3.146 0.194 1.00 10.17 O ATOM 889 CB LEU A 56 8.991 1.493 -1.640 1.00 6.60 C ATOM 890 CG LEU A 56 7.599 0.895 -1.886 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.617 -0.598 -2.352 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.777 0.996 -0.635 1.00 8.64 C ATOM 0 H LEU A 56 8.364 3.001 -3.335 1.00 6.91 H new ATOM 0 HA LEU A 56 8.316 3.298 -0.514 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.608 1.325 -2.523 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.463 0.960 -0.815 1.00 6.60 H new ATOM 0 HG LEU A 56 7.166 1.477 -2.700 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.595 -0.944 -2.504 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.171 -0.681 -3.287 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.098 -1.211 -1.590 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.789 0.571 -0.813 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.269 0.448 0.169 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.675 2.043 -0.350 1.00 8.64 H new ATOM 904 N SER A 57 11.260 3.820 -1.855 1.00 8.92 N ATOM 905 CA SER A 57 12.581 4.381 -1.524 1.00 9.00 C ATOM 906 C SER A 57 12.543 5.708 -0.769 1.00 9.44 C ATOM 907 O SER A 57 13.445 5.999 -0.029 1.00 10.91 O ATOM 908 CB SER A 57 13.499 4.468 -2.716 1.00 10.32 C ATOM 909 OG SER A 57 13.234 5.536 -3.594 1.00 13.59 O ATOM 0 H SER A 57 11.035 3.856 -2.849 1.00 8.92 H new ATOM 0 HA SER A 57 12.998 3.653 -0.828 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.525 4.556 -2.360 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.435 3.534 -3.274 1.00 10.32 H new ATOM 0 HG SER A 57 12.289 5.520 -3.853 1.00 13.59 H new ATOM 915 N ASP A 58 11.570 6.599 -1.058 1.00 9.11 N ATOM 916 CA ASP A 58 11.465 7.863 -0.315 1.00 7.91 C ATOM 917 C ASP A 58 11.249 7.570 1.151 1.00 9.12 C ATOM 918 O ASP A 58 11.813 8.214 1.981 1.00 8.61 O ATOM 919 CB ASP A 58 10.291 8.616 -0.874 1.00 8.41 C ATOM 920 CG ASP A 58 10.502 8.958 -2.342 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.235 9.950 -2.626 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.012 8.269 -3.250 1.00 11.70 O ATOM 0 H ASP A 58 10.864 6.468 -1.783 1.00 9.11 H new ATOM 0 HA ASP A 58 12.376 8.453 -0.414 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.387 8.018 -0.764 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.138 9.532 -0.303 1.00 8.41 H new ATOM 927 N TYR A 59 10.501 6.501 1.428 1.00 7.97 N ATOM 928 CA TYR A 59 10.252 6.191 2.813 1.00 8.45 C ATOM 929 C TYR A 59 11.361 5.311 3.368 1.00 10.98 C ATOM 930 O TYR A 59 11.452 5.037 4.556 1.00 12.95 O ATOM 931 CB TYR A 59 8.959 5.386 2.848 1.00 7.94 C ATOM 932 CG TYR A 59 7.851 6.328 2.265 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.439 7.496 2.972 1.00 4.59 C ATOM 934 CD2 TYR A 59 7.164 5.989 1.067 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.389 8.229 2.583 1.00 5.39 C ATOM 936 CE2 TYR A 59 6.007 6.805 0.688 1.00 6.52 C ATOM 937 CZ TYR A 59 5.594 7.868 1.516 1.00 6.76 C ATOM 938 OH TYR A 59 4.413 8.544 1.174 1.00 7.63 O ATOM 0 H TYR A 59 10.081 5.872 0.744 1.00 7.97 H new ATOM 0 HA TYR A 59 10.197 7.107 3.402 1.00 8.45 H new ATOM 0 HB2 TYR A 59 9.049 4.476 2.255 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.716 5.081 3.866 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.992 7.799 3.849 1.00 4.59 H new ATOM 0 HD2 TYR A 59 7.484 5.158 0.457 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.156 9.135 3.124 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.471 6.592 -0.225 1.00 6.52 H new ATOM 0 HH TYR A 59 4.489 9.486 1.433 1.00 7.63 H new ATOM 948 N ASN A 60 12.281 4.759 2.497 1.00 12.38 N ATOM 949 CA ASN A 60 13.318 3.714 2.666 1.00 13.94 C ATOM 950 C ASN A 60 12.687 2.422 3.184 1.00 14.16 C ATOM 951 O ASN A 60 13.214 1.899 4.121 1.00 14.26 O ATOM 952 CB ASN A 60 14.485 4.248 3.558 1.00 19.23 C ATOM 953 CG ASN A 60 15.791 3.514 3.346 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.947 2.706 2.429 1.00 25.45 O ATOM 955 ND2 ASN A 60 16.773 3.882 4.179 1.00 24.09 N ATOM 0 H ASN A 60 12.298 5.096 1.534 1.00 12.38 H new ATOM 0 HA ASN A 60 13.762 3.470 1.701 1.00 13.94 H new ATOM 0 HB2 ASN A 60 14.635 5.307 3.350 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.197 4.166 4.606 1.00 19.23 H new ATOM 0 HD21 ASN A 60 17.708 3.488 4.071 1.00 24.09 H new ATOM 0 HD22 ASN A 60 16.586 4.556 4.921 1.00 24.09 H new ATOM 962 N ILE A 61 11.750 1.766 2.472 1.00 11.08 N ATOM 963 CA ILE A 61 11.122 0.561 2.913 1.00 11.78 C ATOM 964 C ILE A 61 11.744 -0.569 2.231 1.00 13.74 C ATOM 965 O ILE A 61 11.970 -0.603 1.025 1.00 14.60 O ATOM 966 CB ILE A 61 9.625 0.524 2.685 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.931 1.663 3.464 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.980 -0.862 2.846 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.584 2.059 2.905 1.00 11.42 C ATOM 0 H ILE A 61 11.421 2.086 1.561 1.00 11.08 H new ATOM 0 HA ILE A 61 11.265 0.509 3.992 1.00 11.78 H new ATOM 0 HB ILE A 61 9.458 0.719 1.626 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.806 1.355 4.502 1.00 11.56 H new ATOM 0 HG13 ILE A 61 9.583 2.537 3.467 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.908 -0.788 2.664 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.423 -1.555 2.130 1.00 13.29 H new ATOM 0 HG23 ILE A 61 9.151 -1.228 3.858 1.00 13.29 H new ATOM 0 HD11 ILE A 61 7.163 2.864 3.507 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.703 2.399 1.876 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.914 1.200 2.928 1.00 11.42 H new ATOM 981 N GLN A 62 12.168 -1.583 3.072 1.00 13.97 N ATOM 982 CA GLN A 62 12.840 -2.783 2.617 1.00 15.52 C ATOM 983 C GLN A 62 11.946 -3.990 2.379 1.00 13.94 C ATOM 984 O GLN A 62 10.761 -3.983 2.675 1.00 12.15 O ATOM 985 CB GLN A 62 13.841 -3.221 3.678 1.00 19.53 C ATOM 986 CG GLN A 62 14.990 -2.166 4.036 1.00 26.38 C ATOM 987 CD GLN A 62 15.654 -2.493 5.387 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.019 -2.847 6.363 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.987 -2.406 5.478 1.00 32.71 N ATOM 0 H GLN A 62 12.034 -1.554 4.083 1.00 13.97 H new ATOM 0 HA GLN A 62 13.281 -2.500 1.661 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.294 -3.456 4.591 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.314 -4.144 3.344 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.744 -2.166 3.249 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.566 -1.162 4.071 1.00 26.38 H new ATOM 0 HE21 GLN A 62 17.535 -2.111 4.670 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.454 -2.635 6.355 1.00 32.71 H new ATOM 998 N LYS A 63 12.469 -5.070 1.842 1.00 11.73 N ATOM 999 CA LYS A 63 11.757 -6.346 1.649 1.00 11.97 C ATOM 1000 C LYS A 63 11.311 -6.970 3.006 1.00 10.41 C ATOM 1001 O LYS A 63 11.952 -6.858 4.074 1.00 9.59 O ATOM 1002 CB LYS A 63 12.742 -7.334 0.984 1.00 13.73 C ATOM 1003 CG LYS A 63 14.061 -7.581 1.792 1.00 16.98 C ATOM 1004 CD LYS A 63 14.925 -8.617 1.147 1.00 20.19 C ATOM 1005 CE LYS A 63 16.382 -8.553 1.593 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.422 -9.033 2.961 1.00 25.97 N ATOM 0 H LYS A 63 13.433 -5.101 1.511 1.00 11.73 H new ATOM 0 HA LYS A 63 10.871 -6.161 1.042 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.236 -8.289 0.838 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.002 -6.957 -0.005 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.616 -6.646 1.875 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.812 -7.896 2.806 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.526 -9.605 1.375 1.00 20.19 H new ATOM 0 HD3 LYS A 63 14.878 -8.496 0.065 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.011 -9.168 0.949 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.761 -7.533 1.530 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.873 -8.318 3.567 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.453 -9.208 3.296 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.968 -9.917 3.003 1.00 25.97 H new ATOM 1020 N GLU A 64 10.133 -7.625 2.905 1.00 10.04 N ATOM 1021 CA GLU A 64 9.539 -8.306 4.033 1.00 10.94 C ATOM 1022 C GLU A 64 8.908 -7.475 5.107 1.00 9.74 C ATOM 1023 O GLU A 64 8.455 -7.966 6.133 1.00 9.42 O ATOM 1024 CB GLU A 64 10.422 -9.531 4.496 1.00 18.31 C ATOM 1025 CG GLU A 64 10.678 -10.518 3.267 1.00 24.16 C ATOM 1026 CD GLU A 64 11.341 -11.811 3.680 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.027 -12.484 4.715 1.00 31.72 O ATOM 1028 OE2 GLU A 64 12.198 -12.255 2.893 1.00 32.61 O ATOM 0 H GLU A 64 9.589 -7.685 2.044 1.00 10.04 H new ATOM 0 HA GLU A 64 8.613 -8.729 3.645 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.374 -9.175 4.891 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.922 -10.065 5.304 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.727 -10.741 2.783 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.302 -10.016 2.528 1.00 24.16 H new ATOM 1035 N SER A 65 8.926 -6.100 4.920 1.00 6.85 N ATOM 1036 CA SER A 65 8.153 -5.120 5.639 1.00 6.90 C ATOM 1037 C SER A 65 6.700 -5.324 5.311 1.00 4.72 C ATOM 1038 O SER A 65 6.258 -5.835 4.232 1.00 3.91 O ATOM 1039 CB SER A 65 8.489 -3.669 5.299 1.00 7.28 C ATOM 1040 OG SER A 65 9.928 -3.520 5.289 1.00 10.56 O ATOM 0 H SER A 65 9.526 -5.670 4.217 1.00 6.85 H new ATOM 0 HA SER A 65 8.388 -5.270 6.693 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.074 -3.402 4.327 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.044 -2.996 6.031 1.00 7.28 H new ATOM 0 HG SER A 65 10.267 -3.677 4.383 1.00 10.56 H new ATOM 1046 N THR A 66 5.870 -5.020 6.252 1.00 4.48 N ATOM 1047 CA THR A 66 4.429 -5.168 6.208 1.00 3.80 C ATOM 1048 C THR A 66 3.882 -3.747 6.342 1.00 4.60 C ATOM 1049 O THR A 66 4.276 -2.951 7.172 1.00 5.33 O ATOM 1050 CB THR A 66 3.885 -5.879 7.417 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.310 -7.214 7.445 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.323 -5.956 7.306 1.00 3.40 C ATOM 0 H THR A 66 6.190 -4.633 7.140 1.00 4.48 H new ATOM 0 HA THR A 66 4.160 -5.716 5.305 1.00 3.80 H new ATOM 0 HB THR A 66 4.226 -5.334 8.297 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.946 -7.657 8.240 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.921 -6.470 8.179 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.912 -4.948 7.257 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.049 -6.504 6.404 1.00 3.40 H new ATOM 1060 N LEU A 67 2.882 -3.390 5.497 1.00 4.17 N ATOM 1061 CA LEU A 67 2.261 -2.059 5.479 1.00 3.85 C ATOM 1062 C LEU A 67 0.756 -2.310 5.816 1.00 3.80 C ATOM 1063 O LEU A 67 0.238 -3.362 5.373 1.00 5.54 O ATOM 1064 CB LEU A 67 2.303 -1.443 4.036 1.00 7.18 C ATOM 1065 CG LEU A 67 3.656 -0.972 3.507 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.788 -1.991 3.402 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.378 -0.537 2.095 1.00 11.66 C ATOM 0 H LEU A 67 2.487 -4.029 4.807 1.00 4.17 H new ATOM 0 HA LEU A 67 2.773 -1.387 6.168 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.911 -2.187 3.342 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.619 -0.594 4.013 1.00 7.18 H new ATOM 0 HG LEU A 67 4.012 -0.230 4.222 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.681 -1.504 3.011 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.001 -2.401 4.389 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.491 -2.797 2.731 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.300 -0.181 1.636 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.990 -1.381 1.524 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.642 0.267 2.100 1.00 11.66 H new ATOM 1079 N HIS A 68 0.015 -1.369 6.375 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.417 -1.533 6.737 1.00 4.17 C ATOM 1081 C HIS A 68 -2.260 -1.200 5.547 1.00 5.32 C ATOM 1082 O HIS A 68 -2.024 -0.220 4.792 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.920 -0.682 7.907 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.180 -0.830 9.198 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.178 -0.591 9.289 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.558 -1.320 10.417 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.530 -0.903 10.567 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.481 -1.300 11.286 1.00 16.30 N ATOM 0 H HIS A 68 0.382 -0.445 6.602 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.501 -2.571 7.059 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.883 0.366 7.609 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.968 -0.926 8.083 1.00 5.57 H new ATOM 0 HD1 HIS A 68 0.792 -0.250 8.549 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -2.549 -1.670 10.665 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.539 -0.829 10.944 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.309 -1.940 5.287 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.337 -1.566 4.299 1.00 3.97 C ATOM 1098 C LEU A 69 -5.660 -1.187 4.954 1.00 5.07 C ATOM 1099 O LEU A 69 -6.314 -1.995 5.594 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.479 -2.737 3.312 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.620 -2.643 2.295 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.534 -1.422 1.367 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.502 -3.875 1.412 1.00 9.96 C ATOM 0 H LEU A 69 -3.491 -2.830 5.750 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.029 -0.669 3.762 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.542 -2.836 2.764 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.610 -3.653 3.887 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.555 -2.561 2.849 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.378 -1.429 0.677 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.560 -0.510 1.963 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.603 -1.460 0.801 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.294 -3.863 0.663 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.532 -3.875 0.915 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.595 -4.772 2.024 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.988 0.131 4.925 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.172 0.611 5.543 1.00 6.26 C ATOM 1117 C VAL A 70 -8.151 1.097 4.517 1.00 9.22 C ATOM 1118 O VAL A 70 -7.807 1.737 3.530 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.868 1.729 6.589 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.227 2.168 7.277 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.817 1.229 7.662 1.00 8.54 C ATOM 0 H VAL A 70 -5.425 0.851 4.471 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.620 -0.226 6.079 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.426 2.589 6.086 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.028 2.949 8.010 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.912 2.548 6.519 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.677 1.309 7.775 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.622 2.026 8.379 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.216 0.360 8.185 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.888 0.956 7.162 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.523 0.675 4.582 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.455 1.211 3.617 1.00 16.06 C ATOM 1133 C LEU A 71 -10.881 2.581 3.991 1.00 18.09 C ATOM 1134 O LEU A 71 -10.898 3.016 5.133 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.671 0.255 3.463 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.149 -1.189 3.167 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.335 -2.128 3.340 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.497 -1.273 1.736 1.00 19.57 C ATOM 0 H LEU A 71 -9.911 0.018 5.259 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.956 1.284 2.651 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.271 0.259 4.373 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.317 0.595 2.654 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.355 -1.477 3.856 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.020 -3.153 3.143 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.712 -2.054 4.360 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.124 -1.851 2.641 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -10.143 -2.288 1.557 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -11.239 -1.009 0.982 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.658 -0.580 1.677 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.231 3.406 2.954 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.528 4.784 2.976 1.00 25.83 C ATOM 1152 C ARG A 72 -12.857 5.097 3.559 1.00 27.74 C ATOM 1153 O ARG A 72 -13.936 4.775 3.074 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.472 5.398 1.575 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.666 6.934 1.553 1.00 31.79 C ATOM 1156 CD ARG A 72 -11.266 7.651 0.266 1.00 34.05 C ATOM 1157 NE ARG A 72 -11.400 9.147 0.343 1.00 35.08 N ATOM 1158 CZ ARG A 72 -10.967 9.978 -0.669 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -10.650 9.426 -1.847 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -10.867 11.320 -0.539 1.00 35.02 N ATOM 0 H ARG A 72 -11.305 3.034 2.007 1.00 21.47 H new ATOM 0 HA ARG A 72 -10.759 5.218 3.615 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.510 5.157 1.122 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -12.241 4.936 0.956 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.716 7.148 1.751 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.093 7.362 2.375 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -10.233 7.399 0.026 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -11.883 7.281 -0.553 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.826 9.561 1.172 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -10.732 8.418 -1.976 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -10.327 10.014 -2.615 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -11.118 11.767 0.343 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -10.540 11.885 -1.323 1.00 35.02 H new ATOM 1174 N LEU A 73 -12.871 5.826 4.722 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.066 6.390 5.257 1.00 30.76 C ATOM 1176 C LEU A 73 -14.363 7.728 4.660 1.00 32.18 C ATOM 1177 O LEU A 73 -13.646 8.691 4.800 1.00 32.31 O ATOM 1178 CB LEU A 73 -14.114 6.507 6.771 1.00 30.53 C ATOM 1179 CG LEU A 73 -13.805 5.178 7.486 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -13.434 5.522 8.896 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -14.993 4.227 7.424 1.00 29.11 C ATOM 0 H LEU A 73 -12.038 6.014 5.279 1.00 28.93 H new ATOM 0 HA LEU A 73 -14.831 5.665 4.978 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -13.398 7.263 7.095 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -15.102 6.854 7.072 1.00 30.53 H new ATOM 0 HG LEU A 73 -12.984 4.654 6.997 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -13.205 4.609 9.445 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -12.560 6.173 8.894 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -14.267 6.035 9.376 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -14.743 3.299 7.937 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -15.854 4.688 7.907 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.233 4.012 6.383 1.00 29.11 H new ATOM 1193 N ARG A 74 -15.443 7.818 3.926 1.00 33.82 N ATOM 1194 CA ARG A 74 -15.788 8.957 3.096 1.00 35.33 C ATOM 1195 C ARG A 74 -15.965 10.262 3.805 1.00 36.22 C ATOM 1196 O ARG A 74 -15.543 11.299 3.286 1.00 36.70 O ATOM 1197 CB ARG A 74 -16.974 8.640 2.169 1.00 36.91 C ATOM 1198 CG ARG A 74 -16.698 7.484 1.220 1.00 38.62 C ATOM 1199 CD ARG A 74 -15.604 7.706 0.126 1.00 39.75 C ATOM 1200 NE ARG A 74 -15.433 6.478 -0.691 1.00 41.13 N ATOM 1201 CZ ARG A 74 -14.721 6.435 -1.823 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -14.292 7.504 -2.458 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -14.373 5.187 -2.271 1.00 41.93 N ATOM 0 H ARG A 74 -16.138 7.072 3.885 1.00 33.82 H new ATOM 0 HA ARG A 74 -14.897 9.119 2.490 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -17.848 8.403 2.776 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -17.220 9.528 1.588 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -16.409 6.618 1.816 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.631 7.228 0.718 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -15.886 8.541 -0.515 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -14.658 7.972 0.597 1.00 39.75 H new ATOM 0 HE ARG A 74 -15.883 5.620 -0.372 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -14.498 8.433 -2.090 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -13.753 7.404 -3.318 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -14.657 4.359 -1.747 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -13.830 5.086 -3.129 1.00 41.93 H new ATOM 1217 N GLY A 75 -16.643 10.228 4.975 1.00 36.31 N ATOM 1218 CA GLY A 75 -16.737 11.345 5.860 1.00 36.07 C ATOM 1219 C GLY A 75 -15.578 11.490 6.809 1.00 36.16 C ATOM 1220 O GLY A 75 -15.555 12.434 7.603 1.00 36.26 O ATOM 0 H GLY A 75 -17.136 9.400 5.309 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -16.821 12.256 5.267 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -17.656 11.257 6.440 1.00 36.07 H new ATOM 1224 N GLY A 76 -14.601 10.588 6.882 1.00 36.05 N ATOM 1225 CA GLY A 76 -13.494 10.649 7.826 1.00 36.19 C ATOM 1226 C GLY A 76 -12.164 10.170 7.176 1.00 36.20 C ATOM 1227 O GLY A 76 -11.400 9.383 7.830 1.00 0.00 O ATOM 1228 OXT GLY A 76 -11.836 10.619 6.018 1.00 0.00 O ATOM 0 H GLY A 76 -14.559 9.774 6.269 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -13.377 11.671 8.186 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -13.720 10.030 8.694 1.00 36.19 H new TER 1232 GLY A 76