USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 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 60 ASN : amide:sc= 0.21 X(o=0.42,f=0.3) USER MOD Set 1.2: A 62 GLN : amide:sc= 0.206 X(o=0.42,f=0.3) USER MOD Set 2.1: A 55 THR OG1 : rot 124:sc= 1.05 USER MOD Set 2.2: A 57 SER OG : rot 180:sc= 0.912 USER MOD Set 3.1: A 7 THR OG1 : rot 119:sc= 0.54 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0.366 USER MOD Set 4.1: A 6 LYS NZ :NH3+ 153:sc= 1.24 (180deg=0) USER MOD Set 4.2: A 12 THR OG1 : rot 180:sc= 1.13 USER MOD Single : A 1 MET CE :methyl -163:sc= 0 (180deg=-0.424) USER MOD Single : A 1 MET N :NH3+ 153:sc= 1.16 (180deg=0.535) USER MOD Single : A 2 GLN : amide:sc= -0.162 K(o=-0.16,f=-2.8!) USER MOD Single : A 11 LYS NZ :NH3+ 141:sc= 1.18 (180deg=0.321) USER MOD Single : A 14 THR OG1 : rot -63:sc= 1.24 USER MOD Single : A 20 SER OG : rot 180:sc= 0.00114 USER MOD Single : A 22 THR OG1 : rot -170:sc= -0.176 USER MOD Single : A 25 ASN : amide:sc= 0.164 K(o=0.16,f=-1.6!) USER MOD Single : A 27 LYS NZ :NH3+ 146:sc= 1.85 (180deg=1.09) USER MOD Single : A 29 LYS NZ :NH3+ -174:sc= 0.895 (180deg=0.856) USER MOD Single : A 31 GLN : amide:sc= -1.07 K(o=-1.1,f=-1.8) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.0446 K(o=-0.045,f=-1.4!) USER MOD Single : A 41 GLN : amide:sc= 0.404 K(o=0.4,f=-2.8!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0465 K(o=-0.046,f=-1.8!) USER MOD Single : A 59 TYR OH : rot 130:sc= 0.199 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.045 -4.168 -4.265 1.00 0.78 N ATOM 2 CA MET A 1 12.927 -4.966 -3.025 1.00 0.70 C ATOM 3 C MET A 1 11.544 -5.496 -2.857 1.00 0.62 C ATOM 4 O MET A 1 10.682 -5.096 -3.638 1.00 0.68 O ATOM 5 CB MET A 1 13.248 -4.001 -1.872 1.00 0.75 C ATOM 6 CG MET A 1 12.283 -2.847 -1.589 1.00 0.79 C ATOM 7 SD MET A 1 12.982 -1.696 -0.367 1.00 1.10 S ATOM 8 CE MET A 1 11.613 -0.506 -0.284 1.00 0.84 C ATOM 0 H1 MET A 1 13.801 -3.463 -4.153 1.00 0.78 H new ATOM 0 H2 MET A 1 13.272 -4.796 -5.062 1.00 0.78 H new ATOM 0 H3 MET A 1 12.144 -3.683 -4.453 1.00 0.78 H new ATOM 0 HA MET A 1 13.601 -5.822 -3.051 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.333 -4.592 -0.960 1.00 0.75 H new ATOM 0 HB3 MET A 1 14.231 -3.570 -2.065 1.00 0.75 H new ATOM 0 HG2 MET A 1 12.068 -2.313 -2.515 1.00 0.79 H new ATOM 0 HG3 MET A 1 11.336 -3.242 -1.221 1.00 0.79 H new ATOM 0 HE1 MET A 1 11.963 0.420 0.172 1.00 0.84 H new ATOM 0 HE2 MET A 1 11.249 -0.300 -1.290 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.804 -0.923 0.316 1.00 0.84 H new ATOM 20 N GLN A 2 11.280 -6.400 -1.898 1.00 0.59 N ATOM 21 CA GLN A 2 9.955 -6.910 -1.729 1.00 0.56 C ATOM 22 C GLN A 2 9.289 -6.285 -0.552 1.00 0.50 C ATOM 23 O GLN A 2 9.912 -5.968 0.460 1.00 0.60 O ATOM 24 CB GLN A 2 9.904 -8.446 -1.650 1.00 0.71 C ATOM 25 CG GLN A 2 10.524 -9.237 -2.803 1.00 1.15 C ATOM 26 CD GLN A 2 9.730 -8.896 -4.056 1.00 1.30 C ATOM 27 OE1 GLN A 2 8.504 -8.992 -4.059 1.00 1.87 O ATOM 28 NE2 GLN A 2 10.309 -8.465 -5.208 1.00 1.72 N ATOM 0 H GLN A 2 11.972 -6.774 -1.248 1.00 0.59 H new ATOM 0 HA GLN A 2 9.401 -6.635 -2.626 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.400 -8.751 -0.729 1.00 0.71 H new ATOM 0 HB3 GLN A 2 8.859 -8.743 -1.563 1.00 0.71 H new ATOM 0 HG2 GLN A 2 11.574 -8.975 -2.929 1.00 1.15 H new ATOM 0 HG3 GLN A 2 10.485 -10.307 -2.601 1.00 1.15 H new ATOM 0 HE21 GLN A 2 11.323 -8.366 -5.263 1.00 1.72 H new ATOM 0 HE22 GLN A 2 9.730 -8.240 -6.017 1.00 1.72 H new ATOM 37 N ILE A 3 7.973 -6.035 -0.674 1.00 0.44 N ATOM 38 CA ILE A 3 7.221 -5.503 0.419 1.00 0.42 C ATOM 39 C ILE A 3 5.980 -6.306 0.599 1.00 0.40 C ATOM 40 O ILE A 3 5.659 -7.041 -0.333 1.00 0.50 O ATOM 41 CB ILE A 3 6.836 -4.054 0.376 1.00 0.48 C ATOM 42 CG1 ILE A 3 6.003 -3.627 -0.844 1.00 0.55 C ATOM 43 CG2 ILE A 3 8.118 -3.211 0.478 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.473 -2.195 -0.790 1.00 0.72 C ATOM 0 H ILE A 3 7.433 -6.200 -1.523 1.00 0.44 H new ATOM 0 HA ILE A 3 7.920 -5.571 1.253 1.00 0.42 H new ATOM 0 HB ILE A 3 6.171 -3.884 1.223 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.613 -3.740 -1.740 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.158 -4.308 -0.946 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.861 -2.152 0.449 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.627 -3.435 1.416 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.777 -3.448 -0.358 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.898 -1.985 -1.692 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.832 -2.077 0.084 1.00 0.72 H new ATOM 0 HD13 ILE A 3 6.310 -1.500 -0.723 1.00 0.72 H new ATOM 56 N PHE A 4 5.215 -6.160 1.696 1.00 0.37 N ATOM 57 CA PHE A 4 3.981 -6.844 1.931 1.00 0.38 C ATOM 58 C PHE A 4 2.832 -5.921 2.152 1.00 0.39 C ATOM 59 O PHE A 4 2.967 -4.866 2.769 1.00 0.60 O ATOM 60 CB PHE A 4 4.097 -7.703 3.201 1.00 0.45 C ATOM 61 CG PHE A 4 5.174 -8.732 3.144 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.084 -9.871 2.378 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.217 -8.522 4.015 1.00 1.30 C ATOM 64 CE1 PHE A 4 6.122 -10.771 2.415 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.259 -9.418 3.949 1.00 1.40 C ATOM 66 CZ PHE A 4 7.210 -10.592 3.237 1.00 0.85 C ATOM 0 H PHE A 4 5.471 -5.532 2.458 1.00 0.37 H new ATOM 0 HA PHE A 4 3.796 -7.439 1.037 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.279 -7.049 4.054 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.143 -8.200 3.379 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.217 -10.054 1.761 1.00 1.16 H new ATOM 0 HD2 PHE A 4 6.218 -7.698 4.713 1.00 1.30 H new ATOM 0 HE1 PHE A 4 6.082 -11.644 1.780 1.00 1.23 H new ATOM 0 HE2 PHE A 4 8.166 -9.185 4.487 1.00 1.40 H new ATOM 0 HZ PHE A 4 7.987 -11.337 3.319 1.00 0.85 H new ATOM 76 N VAL A 5 1.686 -6.269 1.540 1.00 0.35 N ATOM 77 CA VAL A 5 0.424 -5.684 1.870 1.00 0.35 C ATOM 78 C VAL A 5 -0.676 -6.587 2.312 1.00 0.35 C ATOM 79 O VAL A 5 -1.061 -7.596 1.722 1.00 0.46 O ATOM 80 CB VAL A 5 -0.083 -4.906 0.692 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.228 -3.914 0.955 1.00 0.58 C ATOM 82 CG2 VAL A 5 1.002 -3.976 0.123 1.00 0.56 C ATOM 0 H VAL A 5 1.635 -6.971 0.801 1.00 0.35 H new ATOM 0 HA VAL A 5 0.659 -5.080 2.746 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.414 -5.716 0.042 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.501 -3.418 0.024 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.092 -4.451 1.346 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -0.904 -3.169 1.682 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.601 -3.428 -0.729 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.317 -3.271 0.892 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.858 -4.569 -0.198 1.00 0.56 H new ATOM 92 N LYS A 6 -1.271 -6.149 3.435 1.00 0.36 N ATOM 93 CA LYS A 6 -2.384 -6.777 4.078 1.00 0.39 C ATOM 94 C LYS A 6 -3.642 -6.221 3.505 1.00 0.46 C ATOM 95 O LYS A 6 -3.877 -5.021 3.639 1.00 0.53 O ATOM 96 CB LYS A 6 -2.313 -6.634 5.607 1.00 0.54 C ATOM 97 CG LYS A 6 -2.951 -7.821 6.332 1.00 1.22 C ATOM 98 CD LYS A 6 -2.370 -9.185 5.954 1.00 1.37 C ATOM 99 CE LYS A 6 -1.975 -10.021 7.173 1.00 1.93 C ATOM 100 NZ LYS A 6 -1.530 -11.378 6.785 1.00 2.09 N ATOM 0 H LYS A 6 -0.958 -5.309 3.922 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.360 -7.850 3.888 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -1.271 -6.542 5.913 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -2.816 -5.715 5.907 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -2.837 -7.677 7.406 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -4.021 -7.826 6.122 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -3.102 -9.736 5.364 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -1.495 -9.039 5.321 1.00 1.37 H new ATOM 0 HE2 LYS A 6 -1.175 -9.517 7.716 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -2.824 -10.097 7.853 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 -0.869 -11.744 7.499 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -2.354 -12.009 6.721 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -1.053 -11.336 5.862 1.00 2.09 H new ATOM 114 N THR A 7 -4.547 -7.051 2.954 1.00 0.58 N ATOM 115 CA THR A 7 -5.871 -6.668 2.571 1.00 0.78 C ATOM 116 C THR A 7 -6.813 -6.619 3.724 1.00 0.94 C ATOM 117 O THR A 7 -6.496 -6.927 4.872 1.00 0.99 O ATOM 118 CB THR A 7 -6.400 -7.558 1.486 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.688 -8.852 1.996 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.369 -7.696 0.352 1.00 0.92 C ATOM 0 H THR A 7 -4.346 -8.033 2.767 1.00 0.58 H new ATOM 0 HA THR A 7 -5.798 -5.653 2.181 1.00 0.78 H new ATOM 0 HB THR A 7 -7.313 -7.104 1.101 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.641 -9.046 1.877 1.00 0.90 H new ATOM 0 HG21 THR A 7 -5.769 -8.345 -0.427 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.157 -6.713 -0.069 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.449 -8.128 0.747 1.00 0.92 H new ATOM 128 N LEU A 8 -8.075 -6.215 3.498 1.00 1.17 N ATOM 129 CA LEU A 8 -9.108 -6.192 4.487 1.00 1.39 C ATOM 130 C LEU A 8 -9.506 -7.542 4.976 1.00 1.44 C ATOM 131 O LEU A 8 -9.720 -7.766 6.167 1.00 1.60 O ATOM 132 CB LEU A 8 -10.368 -5.506 3.933 1.00 1.66 C ATOM 133 CG LEU A 8 -10.361 -3.969 3.980 1.00 2.11 C ATOM 134 CD1 LEU A 8 -11.421 -3.339 3.062 1.00 2.53 C ATOM 135 CD2 LEU A 8 -10.491 -3.438 5.417 1.00 2.43 C ATOM 0 H LEU A 8 -8.390 -5.889 2.584 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.685 -5.640 5.326 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -10.506 -5.820 2.898 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -11.232 -5.865 4.493 1.00 1.66 H new ATOM 0 HG LEU A 8 -9.388 -3.664 3.596 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -11.368 -2.253 3.137 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -11.235 -3.641 2.031 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -12.412 -3.676 3.366 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -10.482 -2.348 5.404 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -11.428 -3.788 5.851 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -9.656 -3.801 6.016 1.00 2.43 H new ATOM 147 N THR A 9 -9.705 -8.471 4.024 1.00 1.41 N ATOM 148 CA THR A 9 -10.078 -9.830 4.267 1.00 1.51 C ATOM 149 C THR A 9 -8.966 -10.502 4.996 1.00 1.37 C ATOM 150 O THR A 9 -9.171 -10.908 6.140 1.00 1.62 O ATOM 151 CB THR A 9 -10.323 -10.533 2.964 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.239 -10.289 2.080 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.607 -9.996 2.311 1.00 2.08 C ATOM 0 H THR A 9 -9.600 -8.262 3.031 1.00 1.41 H new ATOM 0 HA THR A 9 -10.991 -9.863 4.861 1.00 1.51 H new ATOM 0 HB THR A 9 -10.422 -11.601 3.157 1.00 1.65 H new ATOM 0 HG1 THR A 9 -9.400 -10.750 1.230 1.00 1.89 H new ATOM 0 HG21 THR A 9 -11.778 -10.511 1.366 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.453 -10.169 2.976 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.502 -8.927 2.127 1.00 2.08 H new ATOM 161 N GLY A 10 -7.789 -10.743 4.391 1.00 1.18 N ATOM 162 CA GLY A 10 -6.765 -11.461 5.083 1.00 1.22 C ATOM 163 C GLY A 10 -5.522 -11.783 4.328 1.00 0.99 C ATOM 164 O GLY A 10 -4.544 -12.320 4.845 1.00 1.31 O ATOM 0 H GLY A 10 -7.549 -10.448 3.444 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -6.484 -10.882 5.963 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -7.193 -12.397 5.441 1.00 1.22 H new ATOM 168 N LYS A 11 -5.518 -11.484 3.016 1.00 0.73 N ATOM 169 CA LYS A 11 -4.459 -11.797 2.107 1.00 0.60 C ATOM 170 C LYS A 11 -3.223 -10.985 2.289 1.00 0.51 C ATOM 171 O LYS A 11 -3.353 -9.789 2.547 1.00 0.63 O ATOM 172 CB LYS A 11 -4.910 -11.533 0.661 1.00 0.75 C ATOM 173 CG LYS A 11 -3.871 -11.978 -0.370 1.00 0.87 C ATOM 174 CD LYS A 11 -4.374 -11.807 -1.805 1.00 1.04 C ATOM 175 CE LYS A 11 -3.378 -12.315 -2.850 1.00 1.30 C ATOM 176 NZ LYS A 11 -3.946 -11.935 -4.163 1.00 1.40 N ATOM 0 H LYS A 11 -6.294 -10.999 2.567 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.231 -12.843 2.311 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -5.848 -12.057 0.476 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.109 -10.469 0.535 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -2.957 -11.400 -0.235 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -3.615 -13.024 -0.198 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -5.317 -12.341 -1.920 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -4.580 -10.753 -1.989 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -2.395 -11.867 -2.704 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -3.250 -13.395 -2.777 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -3.181 -11.626 -4.796 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -4.432 -12.754 -4.581 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -4.625 -11.158 -4.036 1.00 1.40 H new ATOM 190 N THR A 12 -2.032 -11.591 2.137 1.00 0.49 N ATOM 191 CA THR A 12 -0.763 -10.932 2.125 1.00 0.48 C ATOM 192 C THR A 12 -0.177 -10.917 0.755 1.00 0.52 C ATOM 193 O THR A 12 0.423 -11.823 0.180 1.00 0.72 O ATOM 194 CB THR A 12 0.279 -11.447 3.073 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.123 -11.313 4.429 1.00 0.77 O ATOM 196 CG2 THR A 12 1.591 -10.653 2.956 1.00 0.78 C ATOM 0 H THR A 12 -1.951 -12.600 2.015 1.00 0.49 H new ATOM 0 HA THR A 12 -1.016 -9.932 2.476 1.00 0.48 H new ATOM 0 HB THR A 12 0.416 -12.494 2.803 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.581 -11.661 5.015 1.00 0.77 H new ATOM 0 HG21 THR A 12 2.323 -11.054 3.657 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.978 -10.737 1.940 1.00 0.78 H new ATOM 0 HG23 THR A 12 1.404 -9.604 3.187 1.00 0.78 H new ATOM 204 N ILE A 13 -0.233 -9.742 0.101 1.00 0.48 N ATOM 205 CA ILE A 13 0.268 -9.464 -1.208 1.00 0.55 C ATOM 206 C ILE A 13 1.692 -9.033 -1.121 1.00 0.51 C ATOM 207 O ILE A 13 1.976 -8.017 -0.487 1.00 0.56 O ATOM 208 CB ILE A 13 -0.560 -8.554 -2.067 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.001 -8.229 -1.640 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.465 -8.931 -3.554 1.00 1.13 C ATOM 211 CD1 ILE A 13 -2.658 -7.366 -2.717 1.00 1.55 C ATOM 0 H ILE A 13 -0.665 -8.921 0.525 1.00 0.48 H new ATOM 0 HA ILE A 13 0.197 -10.408 -1.749 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.075 -7.594 -1.891 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.568 -9.149 -1.498 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.001 -7.704 -0.685 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -1.078 -8.249 -4.142 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.572 -8.861 -3.882 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -0.821 -9.952 -3.694 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -3.681 -7.131 -2.421 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.093 -6.441 -2.837 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.669 -7.909 -3.662 1.00 1.55 H new ATOM 223 N THR A 14 2.644 -9.800 -1.682 1.00 0.55 N ATOM 224 CA THR A 14 4.046 -9.525 -1.737 1.00 0.54 C ATOM 225 C THR A 14 4.249 -8.796 -3.020 1.00 0.55 C ATOM 226 O THR A 14 4.154 -9.389 -4.093 1.00 0.72 O ATOM 227 CB THR A 14 4.927 -10.734 -1.628 1.00 0.67 C ATOM 228 OG1 THR A 14 4.766 -11.393 -0.381 1.00 1.08 O ATOM 229 CG2 THR A 14 6.433 -10.444 -1.743 1.00 1.03 C ATOM 0 H THR A 14 2.412 -10.685 -2.134 1.00 0.55 H new ATOM 0 HA THR A 14 4.343 -8.936 -0.869 1.00 0.54 H new ATOM 0 HB THR A 14 4.606 -11.346 -2.471 1.00 0.67 H new ATOM 0 HG1 THR A 14 5.044 -10.795 0.344 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.991 -11.376 -1.653 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.643 -9.988 -2.710 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.734 -9.762 -0.947 1.00 1.03 H new ATOM 237 N LEU A 15 4.748 -7.557 -2.856 1.00 0.50 N ATOM 238 CA LEU A 15 4.849 -6.626 -3.935 1.00 0.55 C ATOM 239 C LEU A 15 6.277 -6.309 -4.222 1.00 0.52 C ATOM 240 O LEU A 15 7.156 -6.176 -3.373 1.00 0.58 O ATOM 241 CB LEU A 15 4.018 -5.340 -3.786 1.00 0.69 C ATOM 242 CG LEU A 15 2.506 -5.456 -3.530 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.013 -4.020 -3.284 1.00 1.38 C ATOM 244 CD2 LEU A 15 1.750 -6.088 -4.712 1.00 1.55 C ATOM 0 H LEU A 15 5.085 -7.198 -1.963 1.00 0.50 H new ATOM 0 HA LEU A 15 4.401 -7.138 -4.786 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.447 -4.764 -2.967 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.154 -4.753 -4.694 1.00 0.69 H new ATOM 0 HG LEU A 15 2.318 -6.112 -2.680 1.00 0.76 H new ATOM 0 HD11 LEU A 15 0.940 -4.031 -3.094 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.530 -3.601 -2.421 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.220 -3.409 -4.162 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.687 -6.145 -4.476 1.00 1.55 H new ATOM 0 HD22 LEU A 15 1.891 -5.476 -5.603 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.135 -7.091 -4.896 1.00 1.55 H new ATOM 256 N GLU A 16 6.602 -6.214 -5.523 1.00 0.59 N ATOM 257 CA GLU A 16 7.866 -5.823 -6.065 1.00 0.63 C ATOM 258 C GLU A 16 7.871 -4.339 -6.200 1.00 0.65 C ATOM 259 O GLU A 16 6.997 -3.823 -6.896 1.00 0.81 O ATOM 260 CB GLU A 16 8.001 -6.525 -7.427 1.00 0.76 C ATOM 261 CG GLU A 16 9.271 -6.163 -8.198 1.00 1.41 C ATOM 262 CD GLU A 16 9.351 -6.917 -9.517 1.00 1.52 C ATOM 263 OE1 GLU A 16 9.788 -8.097 -9.469 1.00 1.95 O ATOM 264 OE2 GLU A 16 8.886 -6.440 -10.587 1.00 1.92 O ATOM 0 H GLU A 16 5.924 -6.429 -6.254 1.00 0.59 H new ATOM 0 HA GLU A 16 8.707 -6.105 -5.432 1.00 0.63 H new ATOM 0 HB2 GLU A 16 7.980 -7.603 -7.270 1.00 0.76 H new ATOM 0 HB3 GLU A 16 7.135 -6.275 -8.039 1.00 0.76 H new ATOM 0 HG2 GLU A 16 9.290 -5.090 -8.388 1.00 1.41 H new ATOM 0 HG3 GLU A 16 10.146 -6.394 -7.591 1.00 1.41 H new ATOM 271 N VAL A 17 8.829 -3.679 -5.524 1.00 0.61 N ATOM 272 CA VAL A 17 8.935 -2.254 -5.592 1.00 0.63 C ATOM 273 C VAL A 17 10.336 -1.751 -5.669 1.00 0.65 C ATOM 274 O VAL A 17 11.308 -2.494 -5.542 1.00 0.76 O ATOM 275 CB VAL A 17 8.315 -1.559 -4.416 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.801 -1.818 -4.468 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.963 -2.010 -3.097 1.00 0.92 C ATOM 0 H VAL A 17 9.527 -4.130 -4.933 1.00 0.61 H new ATOM 0 HA VAL A 17 8.400 -2.023 -6.513 1.00 0.63 H new ATOM 0 HB VAL A 17 8.490 -0.484 -4.463 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.318 -1.325 -3.624 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.396 -1.423 -5.399 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.613 -2.891 -4.417 1.00 0.96 H new ATOM 0 HG21 VAL A 17 8.492 -1.489 -2.263 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.829 -3.085 -2.975 1.00 0.92 H new ATOM 0 HG23 VAL A 17 10.028 -1.777 -3.116 1.00 0.92 H new ATOM 287 N GLU A 18 10.639 -0.447 -5.798 1.00 0.68 N ATOM 288 CA GLU A 18 11.848 0.303 -5.657 1.00 0.74 C ATOM 289 C GLU A 18 11.640 1.471 -4.757 1.00 0.71 C ATOM 290 O GLU A 18 10.483 1.867 -4.899 1.00 0.74 O ATOM 291 CB GLU A 18 12.187 0.751 -7.089 1.00 0.88 C ATOM 292 CG GLU A 18 13.644 1.185 -7.251 1.00 1.16 C ATOM 293 CD GLU A 18 14.618 0.014 -7.227 1.00 1.71 C ATOM 294 OE1 GLU A 18 15.095 -0.439 -6.152 1.00 2.35 O ATOM 295 OE2 GLU A 18 14.910 -0.577 -8.300 1.00 2.33 O ATOM 0 H GLU A 18 9.885 0.193 -6.049 1.00 0.68 H new ATOM 0 HA GLU A 18 12.654 -0.278 -5.209 1.00 0.74 H new ATOM 0 HB2 GLU A 18 11.979 -0.067 -7.778 1.00 0.88 H new ATOM 0 HB3 GLU A 18 11.534 1.578 -7.369 1.00 0.88 H new ATOM 0 HG2 GLU A 18 13.755 1.724 -8.192 1.00 1.16 H new ATOM 0 HG3 GLU A 18 13.901 1.881 -6.453 1.00 1.16 H new ATOM 302 N PRO A 19 12.485 2.037 -3.947 1.00 0.74 N ATOM 303 CA PRO A 19 12.150 3.089 -3.032 1.00 0.74 C ATOM 304 C PRO A 19 11.646 4.342 -3.662 1.00 0.70 C ATOM 305 O PRO A 19 11.012 5.125 -2.957 1.00 0.74 O ATOM 306 CB PRO A 19 13.416 3.308 -2.208 1.00 0.86 C ATOM 307 CG PRO A 19 14.101 1.933 -2.183 1.00 0.95 C ATOM 308 CD PRO A 19 13.755 1.423 -3.591 1.00 0.82 C ATOM 0 HA PRO A 19 11.298 2.794 -2.420 1.00 0.74 H new ATOM 0 HB2 PRO A 19 14.058 4.063 -2.661 1.00 0.86 H new ATOM 0 HB3 PRO A 19 13.180 3.652 -1.201 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.176 2.008 -2.022 1.00 0.95 H new ATOM 0 HG3 PRO A 19 13.706 1.287 -1.399 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.532 1.695 -4.305 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.678 0.336 -3.603 1.00 0.82 H new ATOM 316 N SER A 20 11.983 4.620 -4.935 1.00 0.70 N ATOM 317 CA SER A 20 11.560 5.729 -5.732 1.00 0.74 C ATOM 318 C SER A 20 10.129 5.728 -6.149 1.00 0.71 C ATOM 319 O SER A 20 9.648 6.749 -6.637 1.00 0.80 O ATOM 320 CB SER A 20 12.425 5.858 -6.997 1.00 0.89 C ATOM 321 OG SER A 20 12.532 4.641 -7.721 1.00 1.45 O ATOM 0 H SER A 20 12.613 4.007 -5.453 1.00 0.70 H new ATOM 0 HA SER A 20 11.685 6.580 -5.062 1.00 0.74 H new ATOM 0 HB2 SER A 20 11.999 6.624 -7.645 1.00 0.89 H new ATOM 0 HB3 SER A 20 13.422 6.196 -6.716 1.00 0.89 H new ATOM 0 HG SER A 20 13.090 4.780 -8.514 1.00 1.45 H new ATOM 327 N ASP A 21 9.422 4.603 -5.941 1.00 0.70 N ATOM 328 CA ASP A 21 8.051 4.536 -6.343 1.00 0.73 C ATOM 329 C ASP A 21 7.223 5.246 -5.327 1.00 0.64 C ATOM 330 O ASP A 21 7.391 5.291 -4.110 1.00 0.66 O ATOM 331 CB ASP A 21 7.534 3.095 -6.202 1.00 0.87 C ATOM 332 CG ASP A 21 7.988 2.305 -7.420 1.00 1.05 C ATOM 333 OD1 ASP A 21 8.074 2.867 -8.544 1.00 1.69 O ATOM 334 OD2 ASP A 21 8.289 1.084 -7.333 1.00 1.50 O ATOM 0 H ASP A 21 9.789 3.757 -5.505 1.00 0.70 H new ATOM 0 HA ASP A 21 7.987 4.934 -7.356 1.00 0.73 H new ATOM 0 HB2 ASP A 21 7.919 2.641 -5.289 1.00 0.87 H new ATOM 0 HB3 ASP A 21 6.447 3.087 -6.128 1.00 0.87 H new ATOM 339 N THR A 22 6.151 5.833 -5.887 1.00 0.63 N ATOM 340 CA THR A 22 5.193 6.455 -5.027 1.00 0.58 C ATOM 341 C THR A 22 4.178 5.549 -4.420 1.00 0.53 C ATOM 342 O THR A 22 4.095 4.444 -4.955 1.00 0.58 O ATOM 343 CB THR A 22 4.444 7.466 -5.844 1.00 0.63 C ATOM 344 OG1 THR A 22 3.824 6.896 -6.987 1.00 0.70 O ATOM 345 CG2 THR A 22 5.478 8.524 -6.269 1.00 0.75 C ATOM 0 H THR A 22 5.951 5.878 -6.886 1.00 0.63 H new ATOM 0 HA THR A 22 5.766 6.870 -4.198 1.00 0.58 H new ATOM 0 HB THR A 22 3.634 7.894 -5.253 1.00 0.63 H new ATOM 0 HG1 THR A 22 3.486 7.611 -7.566 1.00 0.70 H new ATOM 0 HG21 THR A 22 4.988 9.290 -6.870 1.00 0.75 H new ATOM 0 HG22 THR A 22 5.915 8.983 -5.382 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.264 8.049 -6.857 1.00 0.75 H new ATOM 353 N ILE A 23 3.403 5.933 -3.390 1.00 0.51 N ATOM 354 CA ILE A 23 2.416 5.041 -2.863 1.00 0.48 C ATOM 355 C ILE A 23 1.340 4.780 -3.859 1.00 0.48 C ATOM 356 O ILE A 23 0.639 3.773 -3.775 1.00 0.51 O ATOM 357 CB ILE A 23 1.753 5.721 -1.703 1.00 0.52 C ATOM 358 CG1 ILE A 23 2.738 6.227 -0.634 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.902 4.648 -1.004 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.738 5.294 0.047 1.00 0.73 C ATOM 0 H ILE A 23 3.456 6.842 -2.929 1.00 0.51 H new ATOM 0 HA ILE A 23 2.908 4.107 -2.590 1.00 0.48 H new ATOM 0 HB ILE A 23 1.203 6.577 -2.094 1.00 0.52 H new ATOM 0 HG12 ILE A 23 3.317 7.028 -1.093 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.140 6.679 0.157 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.393 5.089 -0.147 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.163 4.257 -1.703 1.00 0.61 H new ATOM 0 HG23 ILE A 23 1.546 3.836 -0.666 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.332 5.859 0.765 1.00 0.73 H new ATOM 0 HD12 ILE A 23 3.200 4.501 0.566 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.396 4.855 -0.703 1.00 0.73 H new ATOM 372 N GLU A 24 1.257 5.706 -4.833 1.00 0.50 N ATOM 373 CA GLU A 24 0.451 5.546 -6.004 1.00 0.53 C ATOM 374 C GLU A 24 0.816 4.451 -6.947 1.00 0.50 C ATOM 375 O GLU A 24 -0.060 3.848 -7.567 1.00 0.55 O ATOM 376 CB GLU A 24 0.452 6.880 -6.769 1.00 0.64 C ATOM 377 CG GLU A 24 -0.643 7.044 -7.825 1.00 0.95 C ATOM 378 CD GLU A 24 -0.720 8.379 -8.551 1.00 1.05 C ATOM 379 OE1 GLU A 24 0.166 9.270 -8.471 1.00 1.56 O ATOM 380 OE2 GLU A 24 -1.814 8.607 -9.134 1.00 1.62 O ATOM 0 H GLU A 24 1.765 6.590 -4.805 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.528 5.250 -5.627 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.358 7.691 -6.047 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.420 6.997 -7.256 1.00 0.64 H new ATOM 0 HG2 GLU A 24 -0.511 6.261 -8.572 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -1.605 6.866 -7.344 1.00 0.95 H new ATOM 387 N ASN A 25 2.130 4.253 -7.153 1.00 0.51 N ATOM 388 CA ASN A 25 2.738 3.271 -7.996 1.00 0.52 C ATOM 389 C ASN A 25 2.593 1.935 -7.353 1.00 0.47 C ATOM 390 O ASN A 25 2.410 0.863 -7.929 1.00 0.53 O ATOM 391 CB ASN A 25 4.250 3.498 -8.167 1.00 0.64 C ATOM 392 CG ASN A 25 4.552 4.631 -9.137 1.00 1.23 C ATOM 393 OD1 ASN A 25 3.636 5.243 -9.684 1.00 2.13 O ATOM 394 ND2 ASN A 25 5.861 4.945 -9.326 1.00 1.57 N ATOM 0 H ASN A 25 2.828 4.833 -6.687 1.00 0.51 H new ATOM 0 HA ASN A 25 2.247 3.338 -8.967 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.694 3.723 -7.197 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.716 2.580 -8.526 1.00 0.64 H new ATOM 0 HD21 ASN A 25 6.117 5.716 -9.943 1.00 1.57 H new ATOM 0 HD22 ASN A 25 6.588 4.409 -8.851 1.00 1.57 H new ATOM 401 N VAL A 26 2.632 2.008 -6.011 1.00 0.45 N ATOM 402 CA VAL A 26 2.449 0.870 -5.165 1.00 0.44 C ATOM 403 C VAL A 26 1.055 0.347 -5.193 1.00 0.40 C ATOM 404 O VAL A 26 0.764 -0.807 -5.504 1.00 0.44 O ATOM 405 CB VAL A 26 2.877 1.140 -3.752 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.628 -0.042 -2.800 1.00 0.60 C ATOM 407 CG2 VAL A 26 4.404 1.305 -3.842 1.00 0.62 C ATOM 0 H VAL A 26 2.794 2.877 -5.502 1.00 0.45 H new ATOM 0 HA VAL A 26 3.097 0.096 -5.575 1.00 0.44 H new ATOM 0 HB VAL A 26 2.323 1.995 -3.365 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.961 0.223 -1.796 1.00 0.60 H new ATOM 0 HG12 VAL A 26 1.563 -0.275 -2.780 1.00 0.60 H new ATOM 0 HG13 VAL A 26 3.183 -0.913 -3.148 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.807 1.507 -2.850 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.846 0.389 -4.234 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.642 2.136 -4.506 1.00 0.62 H new ATOM 417 N LYS A 27 0.103 1.285 -5.039 1.00 0.40 N ATOM 418 CA LYS A 27 -1.240 1.030 -5.457 1.00 0.41 C ATOM 419 C LYS A 27 -1.507 0.625 -6.866 1.00 0.38 C ATOM 420 O LYS A 27 -2.439 -0.163 -7.012 1.00 0.42 O ATOM 421 CB LYS A 27 -2.148 2.195 -5.030 1.00 0.51 C ATOM 422 CG LYS A 27 -2.259 2.303 -3.508 1.00 0.76 C ATOM 423 CD LYS A 27 -3.185 3.461 -3.130 1.00 0.82 C ATOM 424 CE LYS A 27 -2.664 4.885 -3.335 1.00 1.22 C ATOM 425 NZ LYS A 27 -3.825 5.761 -3.065 1.00 1.11 N ATOM 0 H LYS A 27 0.259 2.207 -4.631 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.477 0.104 -4.934 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -1.755 3.128 -5.433 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.141 2.057 -5.458 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.644 1.370 -3.096 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.272 2.460 -3.074 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -4.106 3.355 -3.704 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -3.450 3.349 -2.079 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -1.838 5.104 -2.658 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.291 5.026 -4.349 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.498 6.645 -2.625 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -4.311 5.978 -3.958 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -4.483 5.277 -2.421 1.00 1.11 H new ATOM 439 N ALA A 28 -0.767 1.015 -7.921 1.00 0.39 N ATOM 440 CA ALA A 28 -0.886 0.539 -9.264 1.00 0.39 C ATOM 441 C ALA A 28 -0.602 -0.917 -9.396 1.00 0.36 C ATOM 442 O ALA A 28 -1.162 -1.625 -10.231 1.00 0.42 O ATOM 443 CB ALA A 28 0.083 1.259 -10.219 1.00 0.51 C ATOM 0 H ALA A 28 -0.031 1.715 -7.826 1.00 0.39 H new ATOM 0 HA ALA A 28 -1.924 0.742 -9.528 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.042 0.866 -11.228 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.131 2.328 -10.217 1.00 0.51 H new ATOM 0 HB3 ALA A 28 1.109 1.094 -9.889 1.00 0.51 H new ATOM 449 N LYS A 29 0.292 -1.505 -8.581 1.00 0.39 N ATOM 450 CA LYS A 29 0.525 -2.915 -8.522 1.00 0.43 C ATOM 451 C LYS A 29 -0.604 -3.675 -7.916 1.00 0.44 C ATOM 452 O LYS A 29 -0.822 -4.844 -8.231 1.00 0.54 O ATOM 453 CB LYS A 29 1.824 -3.169 -7.740 1.00 0.54 C ATOM 454 CG LYS A 29 3.027 -2.561 -8.467 1.00 0.65 C ATOM 455 CD LYS A 29 4.148 -2.013 -7.583 1.00 1.08 C ATOM 456 CE LYS A 29 5.290 -1.374 -8.376 1.00 1.24 C ATOM 457 NZ LYS A 29 5.983 -2.438 -9.136 1.00 1.44 N ATOM 0 H LYS A 29 0.878 -0.975 -7.935 1.00 0.39 H new ATOM 0 HA LYS A 29 0.614 -3.279 -9.546 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.742 -2.739 -6.742 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.974 -4.241 -7.614 1.00 0.54 H new ATOM 0 HG2 LYS A 29 3.450 -3.321 -9.123 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.669 -1.753 -9.105 1.00 0.65 H new ATOM 0 HD2 LYS A 29 3.732 -1.273 -6.899 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.548 -2.823 -6.973 1.00 1.08 H new ATOM 0 HE2 LYS A 29 4.902 -0.614 -9.055 1.00 1.24 H new ATOM 0 HE3 LYS A 29 5.986 -0.874 -7.703 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.824 -2.041 -9.601 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 6.273 -3.196 -8.486 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 5.340 -2.826 -9.856 1.00 1.44 H new ATOM 471 N ILE A 30 -1.380 -3.069 -6.998 1.00 0.41 N ATOM 472 CA ILE A 30 -2.540 -3.644 -6.389 1.00 0.44 C ATOM 473 C ILE A 30 -3.700 -3.712 -7.321 1.00 0.45 C ATOM 474 O ILE A 30 -4.486 -4.658 -7.347 1.00 0.56 O ATOM 475 CB ILE A 30 -2.840 -2.944 -5.097 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.649 -3.110 -4.138 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.097 -3.547 -4.448 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.686 -2.274 -2.859 1.00 1.32 C ATOM 0 H ILE A 30 -1.186 -2.125 -6.663 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.327 -4.686 -6.149 1.00 0.44 H new ATOM 0 HB ILE A 30 -3.012 -1.887 -5.298 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.580 -4.161 -3.858 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.736 -2.864 -4.681 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.306 -3.031 -3.511 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.946 -3.432 -5.122 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -3.932 -4.606 -4.250 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.795 -2.477 -2.266 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.717 -1.215 -3.117 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.573 -2.532 -2.281 1.00 1.32 H new ATOM 490 N GLN A 31 -3.876 -2.663 -8.143 1.00 0.41 N ATOM 491 CA GLN A 31 -4.829 -2.632 -9.209 1.00 0.48 C ATOM 492 C GLN A 31 -4.556 -3.755 -10.151 1.00 0.52 C ATOM 493 O GLN A 31 -5.563 -4.289 -10.611 1.00 0.66 O ATOM 494 CB GLN A 31 -4.776 -1.312 -9.996 1.00 0.52 C ATOM 495 CG GLN A 31 -5.676 -1.312 -11.233 1.00 0.70 C ATOM 496 CD GLN A 31 -6.069 0.081 -11.704 1.00 0.97 C ATOM 497 OE1 GLN A 31 -7.215 0.517 -11.616 1.00 1.70 O ATOM 498 NE2 GLN A 31 -5.168 0.811 -12.415 1.00 1.43 N ATOM 0 H GLN A 31 -3.334 -1.803 -8.062 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.819 -2.726 -8.763 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -5.071 -0.493 -9.340 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.748 -1.120 -10.303 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.163 -1.829 -12.044 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.580 -1.880 -11.014 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -4.207 0.482 -12.511 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -5.453 1.687 -12.852 1.00 1.43 H new ATOM 507 N ASP A 32 -3.317 -4.192 -10.442 1.00 0.50 N ATOM 508 CA ASP A 32 -3.183 -5.398 -11.199 1.00 0.60 C ATOM 509 C ASP A 32 -3.635 -6.661 -10.552 1.00 0.65 C ATOM 510 O ASP A 32 -4.482 -7.434 -11.000 1.00 0.81 O ATOM 511 CB ASP A 32 -1.755 -5.573 -11.742 1.00 0.67 C ATOM 512 CG ASP A 32 -1.702 -6.570 -12.890 1.00 0.91 C ATOM 513 OD1 ASP A 32 -2.565 -6.552 -13.808 1.00 1.55 O ATOM 514 OD2 ASP A 32 -0.738 -7.380 -12.849 1.00 1.51 O ATOM 0 H ASP A 32 -2.446 -3.736 -10.169 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.891 -5.240 -12.013 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.375 -4.609 -12.081 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -1.100 -5.910 -10.938 1.00 0.67 H new ATOM 519 N LYS A 33 -3.170 -6.916 -9.315 1.00 0.62 N ATOM 520 CA LYS A 33 -3.305 -8.093 -8.516 1.00 0.73 C ATOM 521 C LYS A 33 -4.735 -8.414 -8.249 1.00 0.69 C ATOM 522 O LYS A 33 -5.214 -9.513 -8.526 1.00 0.83 O ATOM 523 CB LYS A 33 -2.459 -8.000 -7.235 1.00 0.85 C ATOM 524 CG LYS A 33 -0.963 -7.893 -7.540 1.00 1.31 C ATOM 525 CD LYS A 33 -0.216 -9.212 -7.740 1.00 1.71 C ATOM 526 CE LYS A 33 1.201 -8.911 -8.235 1.00 2.26 C ATOM 527 NZ LYS A 33 1.868 -10.227 -8.114 1.00 2.62 N ATOM 0 H LYS A 33 -2.633 -6.205 -8.818 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.909 -8.934 -9.085 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -2.773 -7.132 -6.656 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.641 -8.879 -6.616 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.840 -7.290 -8.440 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -0.486 -7.350 -6.724 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -0.178 -9.769 -6.804 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -0.742 -9.837 -8.461 1.00 1.71 H new ATOM 0 HE2 LYS A 33 1.203 -8.548 -9.263 1.00 2.26 H new ATOM 0 HE3 LYS A 33 1.690 -8.150 -7.627 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.856 -10.146 -8.428 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 1.844 -10.538 -7.122 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.373 -10.923 -8.707 1.00 2.62 H new ATOM 541 N GLU A 34 -5.384 -7.447 -7.576 1.00 0.63 N ATOM 542 CA GLU A 34 -6.683 -7.593 -6.997 1.00 0.67 C ATOM 543 C GLU A 34 -7.684 -6.943 -7.888 1.00 0.69 C ATOM 544 O GLU A 34 -8.780 -7.470 -8.074 1.00 0.95 O ATOM 545 CB GLU A 34 -6.799 -7.052 -5.562 1.00 0.73 C ATOM 546 CG GLU A 34 -5.994 -7.695 -4.431 1.00 0.83 C ATOM 547 CD GLU A 34 -6.311 -9.171 -4.239 1.00 0.95 C ATOM 548 OE1 GLU A 34 -7.292 -9.552 -3.546 1.00 1.37 O ATOM 549 OE2 GLU A 34 -5.532 -10.010 -4.764 1.00 1.48 O ATOM 0 H GLU A 34 -4.984 -6.520 -7.429 1.00 0.63 H new ATOM 0 HA GLU A 34 -6.877 -8.662 -6.913 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.529 -5.996 -5.592 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.851 -7.104 -5.281 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.930 -7.582 -4.640 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -6.195 -7.162 -3.501 1.00 0.83 H new ATOM 556 N GLY A 35 -7.395 -5.728 -8.388 1.00 0.63 N ATOM 557 CA GLY A 35 -8.339 -5.109 -9.264 1.00 0.68 C ATOM 558 C GLY A 35 -9.227 -4.166 -8.527 1.00 0.76 C ATOM 559 O GLY A 35 -10.439 -4.372 -8.563 1.00 1.12 O ATOM 0 H GLY A 35 -6.547 -5.194 -8.197 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.810 -4.573 -10.051 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -8.943 -5.875 -9.751 1.00 0.68 H new ATOM 563 N ILE A 36 -8.605 -3.184 -7.851 1.00 0.70 N ATOM 564 CA ILE A 36 -9.221 -2.187 -7.031 1.00 0.76 C ATOM 565 C ILE A 36 -8.791 -0.891 -7.627 1.00 0.71 C ATOM 566 O ILE A 36 -7.567 -0.794 -7.704 1.00 0.73 O ATOM 567 CB ILE A 36 -8.751 -2.243 -5.608 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.673 -3.661 -5.017 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.771 -1.370 -4.859 1.00 1.55 C ATOM 570 CD1 ILE A 36 -8.093 -3.706 -3.603 1.00 1.16 C ATOM 0 H ILE A 36 -7.591 -3.080 -7.881 1.00 0.70 H new ATOM 0 HA ILE A 36 -10.301 -2.329 -7.005 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.723 -1.891 -5.522 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.673 -4.095 -5.004 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -8.063 -4.285 -5.671 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -9.518 -1.343 -3.799 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.750 -0.358 -5.263 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.769 -1.790 -4.983 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -8.069 -4.738 -3.252 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -7.081 -3.302 -3.612 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -8.715 -3.110 -2.935 1.00 1.16 H new ATOM 582 N PRO A 37 -9.515 0.106 -8.043 1.00 0.75 N ATOM 583 CA PRO A 37 -8.934 1.317 -8.544 1.00 0.79 C ATOM 584 C PRO A 37 -8.014 2.048 -7.627 1.00 0.75 C ATOM 585 O PRO A 37 -8.406 2.084 -6.462 1.00 0.75 O ATOM 586 CB PRO A 37 -10.117 2.221 -8.876 1.00 0.95 C ATOM 587 CG PRO A 37 -11.242 1.214 -9.168 1.00 1.02 C ATOM 588 CD PRO A 37 -10.923 -0.058 -8.367 1.00 0.85 C ATOM 0 HA PRO A 37 -8.298 1.048 -9.387 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.369 2.879 -8.045 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -9.911 2.858 -9.736 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -12.210 1.621 -8.876 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.297 0.995 -10.234 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.538 -0.135 -7.470 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.100 -0.960 -8.953 1.00 0.85 H new ATOM 596 N PRO A 38 -6.887 2.618 -7.929 1.00 0.81 N ATOM 597 CA PRO A 38 -5.989 3.292 -7.036 1.00 0.85 C ATOM 598 C PRO A 38 -6.549 4.390 -6.200 1.00 0.89 C ATOM 599 O PRO A 38 -6.108 4.604 -5.072 1.00 0.99 O ATOM 600 CB PRO A 38 -4.863 3.822 -7.920 1.00 1.01 C ATOM 601 CG PRO A 38 -4.851 2.974 -9.203 1.00 1.25 C ATOM 602 CD PRO A 38 -6.296 2.456 -9.249 1.00 0.98 C ATOM 0 HA PRO A 38 -5.678 2.569 -6.282 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -5.023 4.874 -8.156 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -3.905 3.753 -7.405 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -4.601 3.567 -10.083 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -4.127 2.161 -9.150 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -6.872 3.007 -9.992 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.313 1.407 -9.546 1.00 0.98 H new ATOM 610 N ASP A 39 -7.611 5.095 -6.628 1.00 0.96 N ATOM 611 CA ASP A 39 -8.366 6.058 -5.887 1.00 1.11 C ATOM 612 C ASP A 39 -9.154 5.379 -4.819 1.00 1.00 C ATOM 613 O ASP A 39 -9.125 6.017 -3.767 1.00 1.14 O ATOM 614 CB ASP A 39 -9.222 7.018 -6.729 1.00 1.39 C ATOM 615 CG ASP A 39 -10.083 6.209 -7.687 1.00 1.73 C ATOM 616 OD1 ASP A 39 -11.127 5.597 -7.338 1.00 2.23 O ATOM 617 OD2 ASP A 39 -9.747 6.178 -8.901 1.00 2.25 O ATOM 0 H ASP A 39 -7.972 4.980 -7.575 1.00 0.96 H new ATOM 0 HA ASP A 39 -7.633 6.721 -5.428 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -9.852 7.627 -6.080 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -8.582 7.702 -7.286 1.00 1.39 H new ATOM 622 N GLN A 40 -9.776 4.198 -4.975 1.00 0.87 N ATOM 623 CA GLN A 40 -10.474 3.584 -3.888 1.00 0.84 C ATOM 624 C GLN A 40 -9.614 3.246 -2.719 1.00 0.67 C ATOM 625 O GLN A 40 -9.971 3.256 -1.542 1.00 0.80 O ATOM 626 CB GLN A 40 -11.234 2.324 -4.338 1.00 0.95 C ATOM 627 CG GLN A 40 -12.299 2.586 -5.405 1.00 1.32 C ATOM 628 CD GLN A 40 -13.284 1.432 -5.519 1.00 1.48 C ATOM 629 OE1 GLN A 40 -13.305 0.494 -4.724 1.00 1.70 O ATOM 630 NE2 GLN A 40 -14.115 1.558 -6.588 1.00 2.02 N ATOM 0 H GLN A 40 -9.796 3.670 -5.848 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.180 4.346 -3.557 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.518 1.599 -4.725 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.710 1.869 -3.469 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -12.839 3.501 -5.162 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -11.816 2.747 -6.369 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -14.035 2.368 -7.203 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.818 0.843 -6.775 1.00 2.02 H new ATOM 639 N GLN A 41 -8.342 2.929 -3.017 1.00 0.56 N ATOM 640 CA GLN A 41 -7.290 2.514 -2.141 1.00 0.51 C ATOM 641 C GLN A 41 -6.563 3.515 -1.310 1.00 0.49 C ATOM 642 O GLN A 41 -6.138 4.543 -1.832 1.00 0.65 O ATOM 643 CB GLN A 41 -6.214 1.824 -2.996 1.00 0.67 C ATOM 644 CG GLN A 41 -6.746 0.663 -3.837 1.00 0.69 C ATOM 645 CD GLN A 41 -5.505 0.017 -4.438 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.573 -0.375 -3.737 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.610 -0.324 -5.750 1.00 0.61 N ATOM 0 H GLN A 41 -8.017 2.969 -3.983 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.827 1.904 -1.415 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.760 2.562 -3.658 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.425 1.455 -2.341 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -7.304 -0.046 -3.225 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.424 1.016 -4.614 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.395 0.017 -6.304 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.904 -0.921 -6.180 1.00 0.61 H new ATOM 656 N ARG A 42 -6.318 3.242 -0.015 1.00 0.47 N ATOM 657 CA ARG A 42 -5.503 4.101 0.787 1.00 0.55 C ATOM 658 C ARG A 42 -4.625 3.135 1.505 1.00 0.46 C ATOM 659 O ARG A 42 -5.024 2.008 1.792 1.00 0.52 O ATOM 660 CB ARG A 42 -6.228 5.011 1.794 1.00 0.73 C ATOM 661 CG ARG A 42 -7.444 4.350 2.446 1.00 1.04 C ATOM 662 CD ARG A 42 -8.162 5.303 3.403 1.00 1.28 C ATOM 663 NE ARG A 42 -8.495 6.620 2.790 1.00 1.69 N ATOM 664 CZ ARG A 42 -9.070 7.679 3.430 1.00 2.19 C ATOM 665 NH1 ARG A 42 -9.529 7.616 4.714 1.00 2.34 N ATOM 666 NH2 ARG A 42 -9.208 8.860 2.758 1.00 2.78 N ATOM 0 H ARG A 42 -6.684 2.427 0.476 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.003 4.830 0.149 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -5.526 5.311 2.572 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -6.548 5.921 1.286 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -8.138 4.021 1.672 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -7.127 3.460 2.989 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -9.080 4.831 3.752 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -7.534 5.467 4.279 1.00 1.28 H new ATOM 0 HE ARG A 42 -8.273 6.741 1.802 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -9.450 6.747 5.242 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -9.951 8.438 5.146 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -8.884 8.939 1.794 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -9.635 9.663 3.220 1.00 2.78 H new ATOM 680 N LEU A 43 -3.361 3.473 1.817 1.00 0.46 N ATOM 681 CA LEU A 43 -2.445 2.627 2.518 1.00 0.42 C ATOM 682 C LEU A 43 -2.140 3.200 3.860 1.00 0.43 C ATOM 683 O LEU A 43 -1.991 4.411 4.013 1.00 0.55 O ATOM 684 CB LEU A 43 -1.237 2.267 1.638 1.00 0.55 C ATOM 685 CG LEU A 43 -1.493 1.225 0.537 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.471 1.219 -0.613 1.00 1.17 C ATOM 687 CD2 LEU A 43 -1.705 -0.234 0.978 1.00 1.12 C ATOM 0 H LEU A 43 -2.959 4.377 1.569 1.00 0.46 H new ATOM 0 HA LEU A 43 -2.901 1.660 2.730 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -0.869 3.180 1.169 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.440 1.897 2.283 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.452 1.604 0.184 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -0.741 0.449 -1.336 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.469 2.193 -1.103 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.523 1.011 -0.216 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -1.874 -0.858 0.101 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -0.820 -0.586 1.508 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -2.571 -0.293 1.638 1.00 1.12 H new ATOM 699 N ILE A 44 -2.128 2.282 4.843 1.00 0.42 N ATOM 700 CA ILE A 44 -1.888 2.611 6.214 1.00 0.46 C ATOM 701 C ILE A 44 -0.642 1.918 6.648 1.00 0.42 C ATOM 702 O ILE A 44 -0.424 0.714 6.522 1.00 0.53 O ATOM 703 CB ILE A 44 -3.024 2.174 7.090 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.448 2.640 6.744 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.661 2.207 8.584 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.541 4.157 6.576 1.00 1.27 C ATOM 0 H ILE A 44 -2.289 1.288 4.681 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.790 3.693 6.305 1.00 0.46 H new ATOM 0 HB ILE A 44 -3.139 1.126 6.814 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.772 2.155 5.823 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -5.132 2.322 7.530 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.518 1.882 9.174 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.819 1.540 8.769 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.388 3.223 8.870 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.567 4.434 6.332 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -4.244 4.645 7.504 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -3.878 4.475 5.771 1.00 1.27 H new ATOM 718 N PHE A 45 0.259 2.639 7.340 1.00 0.42 N ATOM 719 CA PHE A 45 1.383 2.041 7.990 1.00 0.46 C ATOM 720 C PHE A 45 1.767 2.763 9.236 1.00 0.68 C ATOM 721 O PHE A 45 1.732 3.992 9.277 1.00 1.50 O ATOM 722 CB PHE A 45 2.551 1.988 6.991 1.00 0.56 C ATOM 723 CG PHE A 45 3.945 1.810 7.488 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.655 2.926 7.861 1.00 1.19 C ATOM 725 CD2 PHE A 45 4.546 0.573 7.467 1.00 1.08 C ATOM 726 CE1 PHE A 45 5.931 2.775 8.353 1.00 1.33 C ATOM 727 CE2 PHE A 45 5.862 0.466 7.852 1.00 1.20 C ATOM 728 CZ PHE A 45 6.582 1.569 8.246 1.00 1.02 C ATOM 0 H PHE A 45 0.206 3.652 7.450 1.00 0.42 H new ATOM 0 HA PHE A 45 1.115 1.032 8.302 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.347 1.173 6.296 1.00 0.56 H new ATOM 0 HB3 PHE A 45 2.527 2.913 6.414 1.00 0.56 H new ATOM 0 HD1 PHE A 45 4.217 3.909 7.769 1.00 1.19 H new ATOM 0 HD2 PHE A 45 3.993 -0.300 7.153 1.00 1.08 H new ATOM 0 HE1 PHE A 45 6.425 3.610 8.827 1.00 1.33 H new ATOM 0 HE2 PHE A 45 6.339 -0.503 7.845 1.00 1.20 H new ATOM 0 HZ PHE A 45 7.636 1.490 8.467 1.00 1.02 H new ATOM 738 N ALA A 46 2.106 2.079 10.343 1.00 0.81 N ATOM 739 CA ALA A 46 2.474 2.568 11.635 1.00 0.96 C ATOM 740 C ALA A 46 1.491 3.493 12.266 1.00 0.97 C ATOM 741 O ALA A 46 1.828 4.581 12.729 1.00 1.21 O ATOM 742 CB ALA A 46 3.866 3.202 11.477 1.00 1.20 C ATOM 0 H ALA A 46 2.123 1.059 10.326 1.00 0.81 H new ATOM 0 HA ALA A 46 2.488 1.735 12.338 1.00 0.96 H new ATOM 0 HB1 ALA A 46 4.198 3.594 12.438 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.572 2.448 11.129 1.00 1.20 H new ATOM 0 HB3 ALA A 46 3.816 4.014 10.752 1.00 1.20 H new ATOM 748 N GLY A 47 0.177 3.209 12.209 1.00 0.99 N ATOM 749 CA GLY A 47 -0.867 4.048 12.708 1.00 1.10 C ATOM 750 C GLY A 47 -1.414 5.069 11.771 1.00 1.03 C ATOM 751 O GLY A 47 -2.554 5.505 11.922 1.00 1.30 O ATOM 0 H GLY A 47 -0.175 2.347 11.792 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.689 3.410 13.033 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -0.494 4.564 13.593 1.00 1.10 H new ATOM 755 N LYS A 48 -0.694 5.527 10.731 1.00 0.98 N ATOM 756 CA LYS A 48 -1.054 6.615 9.876 1.00 1.05 C ATOM 757 C LYS A 48 -1.208 6.205 8.452 1.00 0.84 C ATOM 758 O LYS A 48 -0.705 5.167 8.022 1.00 0.81 O ATOM 759 CB LYS A 48 -0.057 7.777 10.018 1.00 1.42 C ATOM 760 CG LYS A 48 1.219 7.538 9.208 1.00 1.61 C ATOM 761 CD LYS A 48 2.225 8.678 9.377 1.00 1.87 C ATOM 762 CE LYS A 48 3.563 8.284 8.748 1.00 2.22 C ATOM 763 NZ LYS A 48 4.486 9.439 8.707 1.00 2.55 N ATOM 0 H LYS A 48 0.199 5.108 10.471 1.00 0.98 H new ATOM 0 HA LYS A 48 -2.035 6.960 10.203 1.00 1.05 H new ATOM 0 HB2 LYS A 48 -0.529 8.702 9.687 1.00 1.42 H new ATOM 0 HB3 LYS A 48 0.200 7.908 11.069 1.00 1.42 H new ATOM 0 HG2 LYS A 48 1.677 6.600 9.521 1.00 1.61 H new ATOM 0 HG3 LYS A 48 0.965 7.432 8.153 1.00 1.61 H new ATOM 0 HD2 LYS A 48 1.844 9.584 8.906 1.00 1.87 H new ATOM 0 HD3 LYS A 48 2.362 8.901 10.435 1.00 1.87 H new ATOM 0 HE2 LYS A 48 4.014 7.473 9.320 1.00 2.22 H new ATOM 0 HE3 LYS A 48 3.398 7.909 7.738 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 5.387 9.148 8.276 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 4.062 10.202 8.141 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 4.659 9.780 9.674 1.00 2.55 H new ATOM 777 N GLN A 49 -1.808 7.110 7.659 1.00 0.84 N ATOM 778 CA GLN A 49 -1.969 6.829 6.266 1.00 0.80 C ATOM 779 C GLN A 49 -0.921 7.479 5.430 1.00 0.72 C ATOM 780 O GLN A 49 -0.290 8.457 5.826 1.00 0.83 O ATOM 781 CB GLN A 49 -3.221 7.591 5.798 1.00 1.03 C ATOM 782 CG GLN A 49 -3.826 7.290 4.425 1.00 1.67 C ATOM 783 CD GLN A 49 -4.736 8.412 3.946 1.00 1.92 C ATOM 784 OE1 GLN A 49 -4.958 9.379 4.672 1.00 2.24 O ATOM 785 NE2 GLN A 49 -5.429 8.265 2.785 1.00 2.48 N ATOM 0 H GLN A 49 -2.172 8.011 7.969 1.00 0.84 H new ATOM 0 HA GLN A 49 -1.971 5.744 6.161 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -4.001 7.422 6.541 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -2.982 8.654 5.822 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.025 7.138 3.701 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.392 6.360 4.474 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -5.247 7.464 2.180 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.131 8.956 2.519 1.00 2.48 H new ATOM 794 N LEU A 50 -0.610 6.903 4.254 1.00 0.69 N ATOM 795 CA LEU A 50 0.455 7.301 3.386 1.00 0.66 C ATOM 796 C LEU A 50 -0.091 7.910 2.142 1.00 0.72 C ATOM 797 O LEU A 50 -0.983 7.301 1.553 1.00 0.90 O ATOM 798 CB LEU A 50 1.179 6.002 2.993 1.00 0.65 C ATOM 799 CG LEU A 50 1.357 4.879 4.029 1.00 0.64 C ATOM 800 CD1 LEU A 50 1.958 3.671 3.291 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.390 5.429 5.027 1.00 0.74 C ATOM 0 H LEU A 50 -1.136 6.110 3.887 1.00 0.69 H new ATOM 0 HA LEU A 50 1.105 8.025 3.877 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.645 5.577 2.143 1.00 0.65 H new ATOM 0 HB3 LEU A 50 2.173 6.278 2.640 1.00 0.65 H new ATOM 0 HG LEU A 50 0.431 4.583 4.522 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.100 2.850 3.993 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.281 3.356 2.497 1.00 0.77 H new ATOM 0 HD13 LEU A 50 2.919 3.950 2.859 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.576 4.687 5.804 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.321 5.648 4.504 1.00 0.74 H new ATOM 0 HD23 LEU A 50 2.006 6.342 5.482 1.00 0.74 H new ATOM 813 N GLU A 51 0.340 9.130 1.773 1.00 0.70 N ATOM 814 CA GLU A 51 -0.073 9.911 0.648 1.00 0.76 C ATOM 815 C GLU A 51 0.450 9.410 -0.654 1.00 0.77 C ATOM 816 O GLU A 51 1.593 8.973 -0.774 1.00 1.23 O ATOM 817 CB GLU A 51 0.315 11.386 0.845 1.00 0.88 C ATOM 818 CG GLU A 51 -0.102 11.948 2.205 1.00 1.35 C ATOM 819 CD GLU A 51 0.483 13.352 2.245 1.00 1.46 C ATOM 820 OE1 GLU A 51 1.705 13.533 2.493 1.00 1.89 O ATOM 821 OE2 GLU A 51 -0.332 14.300 2.083 1.00 1.94 O ATOM 0 H GLU A 51 1.050 9.616 2.320 1.00 0.70 H new ATOM 0 HA GLU A 51 -1.158 9.818 0.599 1.00 0.76 H new ATOM 0 HB2 GLU A 51 1.395 11.488 0.734 1.00 0.88 H new ATOM 0 HB3 GLU A 51 -0.144 11.983 0.057 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -1.187 11.969 2.308 1.00 1.35 H new ATOM 0 HG3 GLU A 51 0.284 11.336 3.020 1.00 1.35 H new ATOM 828 N ASP A 52 -0.462 9.523 -1.636 1.00 0.66 N ATOM 829 CA ASP A 52 -0.324 9.094 -2.993 1.00 0.65 C ATOM 830 C ASP A 52 0.927 9.441 -3.724 1.00 0.60 C ATOM 831 O ASP A 52 1.607 8.532 -4.196 1.00 0.62 O ATOM 832 CB ASP A 52 -1.473 9.530 -3.917 1.00 0.81 C ATOM 833 CG ASP A 52 -2.802 9.251 -3.230 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.987 8.117 -2.711 1.00 1.56 O ATOM 835 OD2 ASP A 52 -3.669 10.153 -3.076 1.00 1.44 O ATOM 0 H ASP A 52 -1.372 9.951 -1.464 1.00 0.66 H new ATOM 0 HA ASP A 52 -0.319 8.020 -2.806 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.386 10.591 -4.149 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -1.419 8.991 -4.863 1.00 0.81 H new ATOM 840 N GLY A 53 1.213 10.756 -3.722 1.00 0.68 N ATOM 841 CA GLY A 53 2.420 11.338 -4.222 1.00 0.73 C ATOM 842 C GLY A 53 3.658 11.320 -3.392 1.00 0.72 C ATOM 843 O GLY A 53 4.674 11.867 -3.817 1.00 0.97 O ATOM 0 H GLY A 53 0.565 11.451 -3.351 1.00 0.68 H new ATOM 0 HA2 GLY A 53 2.654 10.840 -5.163 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.204 12.380 -4.458 1.00 0.73 H new ATOM 847 N ARG A 54 3.676 10.657 -2.223 1.00 0.64 N ATOM 848 CA ARG A 54 4.856 10.444 -1.443 1.00 0.63 C ATOM 849 C ARG A 54 5.474 9.184 -1.944 1.00 0.59 C ATOM 850 O ARG A 54 4.793 8.262 -2.386 1.00 0.62 O ATOM 851 CB ARG A 54 4.586 10.390 0.070 1.00 0.69 C ATOM 852 CG ARG A 54 4.231 11.747 0.680 1.00 0.82 C ATOM 853 CD ARG A 54 5.100 12.088 1.892 1.00 1.18 C ATOM 854 NE ARG A 54 4.653 13.442 2.323 1.00 1.50 N ATOM 855 CZ ARG A 54 5.447 14.185 3.147 1.00 2.00 C ATOM 856 NH1 ARG A 54 6.696 13.951 3.648 1.00 2.48 N ATOM 857 NH2 ARG A 54 4.841 15.299 3.652 1.00 2.49 N ATOM 0 H ARG A 54 2.838 10.254 -1.805 1.00 0.64 H new ATOM 0 HA ARG A 54 5.533 11.290 -1.561 1.00 0.63 H new ATOM 0 HB2 ARG A 54 3.771 9.692 0.260 1.00 0.69 H new ATOM 0 HB3 ARG A 54 5.468 9.995 0.574 1.00 0.69 H new ATOM 0 HG2 ARG A 54 4.347 12.523 -0.076 1.00 0.82 H new ATOM 0 HG3 ARG A 54 3.182 11.745 0.977 1.00 0.82 H new ATOM 0 HD2 ARG A 54 4.968 11.357 2.690 1.00 1.18 H new ATOM 0 HD3 ARG A 54 6.158 12.087 1.631 1.00 1.18 H new ATOM 0 HE ARG A 54 3.758 13.812 2.004 1.00 1.50 H new ATOM 0 HH11 ARG A 54 7.188 13.090 3.410 1.00 2.48 H new ATOM 0 HH12 ARG A 54 7.137 14.637 4.261 1.00 2.48 H new ATOM 0 HH21 ARG A 54 3.875 15.512 3.403 1.00 2.49 H new ATOM 0 HH22 ARG A 54 5.354 15.919 4.279 1.00 2.49 H new ATOM 871 N THR A 55 6.802 9.087 -1.750 1.00 0.63 N ATOM 872 CA THR A 55 7.557 7.900 -2.005 1.00 0.61 C ATOM 873 C THR A 55 7.839 7.044 -0.819 1.00 0.59 C ATOM 874 O THR A 55 7.848 7.454 0.341 1.00 0.64 O ATOM 875 CB THR A 55 8.869 8.171 -2.681 1.00 0.68 C ATOM 876 OG1 THR A 55 9.644 9.144 -1.993 1.00 0.75 O ATOM 877 CG2 THR A 55 8.640 8.762 -4.082 1.00 0.76 C ATOM 0 H THR A 55 7.369 9.861 -1.404 1.00 0.63 H new ATOM 0 HA THR A 55 6.884 7.352 -2.664 1.00 0.61 H new ATOM 0 HB THR A 55 9.385 7.211 -2.706 1.00 0.68 H new ATOM 0 HG1 THR A 55 10.524 8.769 -1.778 1.00 0.75 H new ATOM 0 HG21 THR A 55 9.602 8.953 -4.558 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.070 8.056 -4.686 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.086 9.697 -3.996 1.00 0.76 H new ATOM 885 N LEU A 56 8.208 5.769 -1.039 1.00 0.58 N ATOM 886 CA LEU A 56 8.629 4.780 -0.096 1.00 0.59 C ATOM 887 C LEU A 56 9.904 5.107 0.602 1.00 0.64 C ATOM 888 O LEU A 56 10.181 4.581 1.678 1.00 0.70 O ATOM 889 CB LEU A 56 8.752 3.395 -0.752 1.00 0.60 C ATOM 890 CG LEU A 56 7.493 2.715 -1.315 1.00 0.63 C ATOM 891 CD1 LEU A 56 7.649 1.364 -2.032 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.321 2.555 -0.331 1.00 1.03 C ATOM 0 H LEU A 56 8.210 5.392 -1.987 1.00 0.58 H new ATOM 0 HA LEU A 56 7.844 4.767 0.660 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.470 3.481 -1.567 1.00 0.60 H new ATOM 0 HB3 LEU A 56 9.187 2.720 -0.014 1.00 0.60 H new ATOM 0 HG LEU A 56 7.271 3.471 -2.069 1.00 0.63 H new ATOM 0 HD11 LEU A 56 6.673 1.017 -2.370 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.309 1.482 -2.891 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.076 0.634 -1.344 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.488 2.064 -0.834 1.00 1.03 H new ATOM 0 HD22 LEU A 56 6.639 1.950 0.518 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.005 3.537 0.021 1.00 1.03 H new ATOM 904 N SER A 57 10.742 6.005 0.054 1.00 0.68 N ATOM 905 CA SER A 57 11.996 6.494 0.538 1.00 0.75 C ATOM 906 C SER A 57 11.790 7.549 1.570 1.00 0.76 C ATOM 907 O SER A 57 12.588 7.658 2.499 1.00 0.84 O ATOM 908 CB SER A 57 12.843 7.076 -0.606 1.00 0.84 C ATOM 909 OG SER A 57 12.159 8.035 -1.400 1.00 1.19 O ATOM 0 H SER A 57 10.507 6.439 -0.839 1.00 0.68 H new ATOM 0 HA SER A 57 12.523 5.649 0.980 1.00 0.75 H new ATOM 0 HB2 SER A 57 13.736 7.538 -0.185 1.00 0.84 H new ATOM 0 HB3 SER A 57 13.178 6.261 -1.247 1.00 0.84 H new ATOM 0 HG SER A 57 12.756 8.362 -2.104 1.00 1.19 H new ATOM 915 N ASP A 58 10.706 8.338 1.461 1.00 0.75 N ATOM 916 CA ASP A 58 10.330 9.327 2.423 1.00 0.78 C ATOM 917 C ASP A 58 9.748 8.713 3.649 1.00 0.77 C ATOM 918 O ASP A 58 10.283 9.111 4.682 1.00 0.86 O ATOM 919 CB ASP A 58 9.403 10.230 1.592 1.00 0.83 C ATOM 920 CG ASP A 58 9.285 11.641 2.152 1.00 1.23 C ATOM 921 OD1 ASP A 58 8.467 11.899 3.076 1.00 1.86 O ATOM 922 OD2 ASP A 58 10.009 12.518 1.611 1.00 1.90 O ATOM 0 H ASP A 58 10.065 8.284 0.669 1.00 0.75 H new ATOM 0 HA ASP A 58 11.146 9.904 2.859 1.00 0.78 H new ATOM 0 HB2 ASP A 58 9.777 10.281 0.569 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.412 9.779 1.547 1.00 0.83 H new ATOM 927 N TYR A 59 8.821 7.745 3.536 1.00 0.72 N ATOM 928 CA TYR A 59 8.295 7.130 4.714 1.00 0.73 C ATOM 929 C TYR A 59 9.272 6.160 5.281 1.00 0.76 C ATOM 930 O TYR A 59 9.045 5.773 6.427 1.00 0.89 O ATOM 931 CB TYR A 59 6.988 6.343 4.516 1.00 0.73 C ATOM 932 CG TYR A 59 5.840 7.252 4.240 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.434 8.134 5.213 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.075 7.186 3.099 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.429 9.050 5.005 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.018 8.046 2.911 1.00 0.70 C ATOM 937 CZ TYR A 59 3.724 9.031 3.825 1.00 0.74 C ATOM 938 OH TYR A 59 2.704 9.987 3.635 1.00 0.86 O ATOM 0 H TYR A 59 8.444 7.396 2.655 1.00 0.72 H new ATOM 0 HA TYR A 59 8.094 7.974 5.373 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.106 5.642 3.689 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.779 5.752 5.408 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.922 8.107 6.176 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.307 6.451 2.342 1.00 0.67 H new ATOM 0 HE1 TYR A 59 4.195 9.781 5.765 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.406 7.946 2.027 1.00 0.70 H new ATOM 0 HH TYR A 59 2.824 10.426 2.767 1.00 0.86 H new ATOM 948 N ASN A 60 10.257 5.705 4.487 1.00 0.74 N ATOM 949 CA ASN A 60 11.244 4.721 4.814 1.00 0.79 C ATOM 950 C ASN A 60 10.585 3.400 5.016 1.00 0.75 C ATOM 951 O ASN A 60 10.767 2.802 6.075 1.00 0.86 O ATOM 952 CB ASN A 60 12.202 5.062 5.967 1.00 0.95 C ATOM 953 CG ASN A 60 13.485 4.252 6.099 1.00 1.25 C ATOM 954 OD1 ASN A 60 14.276 4.182 5.161 1.00 1.84 O ATOM 955 ND2 ASN A 60 13.702 3.616 7.281 1.00 1.83 N ATOM 0 H ASN A 60 10.372 6.056 3.536 1.00 0.74 H new ATOM 0 HA ASN A 60 11.911 4.691 3.952 1.00 0.79 H new ATOM 0 HB2 ASN A 60 12.479 6.112 5.870 1.00 0.95 H new ATOM 0 HB3 ASN A 60 11.648 4.963 6.901 1.00 0.95 H new ATOM 0 HD21 ASN A 60 14.545 3.057 7.412 1.00 1.83 H new ATOM 0 HD22 ASN A 60 13.022 3.698 8.037 1.00 1.83 H new ATOM 962 N ILE A 61 9.788 2.903 4.053 1.00 0.67 N ATOM 963 CA ILE A 61 9.210 1.595 4.018 1.00 0.65 C ATOM 964 C ILE A 61 10.323 0.803 3.426 1.00 0.66 C ATOM 965 O ILE A 61 10.586 1.047 2.249 1.00 0.75 O ATOM 966 CB ILE A 61 7.920 1.588 3.252 1.00 0.63 C ATOM 967 CG1 ILE A 61 6.815 2.316 4.035 1.00 0.70 C ATOM 968 CG2 ILE A 61 7.488 0.130 3.018 1.00 0.72 C ATOM 969 CD1 ILE A 61 5.883 3.191 3.198 1.00 0.82 C ATOM 0 H ILE A 61 9.529 3.459 3.238 1.00 0.67 H new ATOM 0 HA ILE A 61 8.893 1.185 4.977 1.00 0.65 H new ATOM 0 HB ILE A 61 8.073 2.102 2.303 1.00 0.63 H new ATOM 0 HG12 ILE A 61 6.214 1.572 4.558 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.284 2.939 4.796 1.00 0.70 H new ATOM 0 HG21 ILE A 61 6.551 0.113 2.462 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.258 -0.391 2.448 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.349 -0.367 3.978 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.142 3.658 3.847 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.464 3.964 2.696 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.377 2.576 2.454 1.00 0.82 H new ATOM 981 N GLN A 62 11.066 -0.047 4.156 1.00 0.67 N ATOM 982 CA GLN A 62 12.162 -0.812 3.646 1.00 0.70 C ATOM 983 C GLN A 62 11.722 -2.132 3.114 1.00 0.62 C ATOM 984 O GLN A 62 10.506 -2.294 3.039 1.00 0.64 O ATOM 985 CB GLN A 62 13.270 -0.882 4.710 1.00 0.85 C ATOM 986 CG GLN A 62 13.858 0.431 5.227 1.00 1.27 C ATOM 987 CD GLN A 62 15.030 0.362 6.196 1.00 1.57 C ATOM 988 OE1 GLN A 62 15.008 0.964 7.268 1.00 2.08 O ATOM 989 NE2 GLN A 62 16.123 -0.356 5.822 1.00 2.16 N ATOM 0 H GLN A 62 10.895 -0.209 5.148 1.00 0.67 H new ATOM 0 HA GLN A 62 12.591 -0.313 2.777 1.00 0.70 H new ATOM 0 HB2 GLN A 62 12.876 -1.430 5.566 1.00 0.85 H new ATOM 0 HB3 GLN A 62 14.088 -1.475 4.301 1.00 0.85 H new ATOM 0 HG2 GLN A 62 14.174 1.017 4.364 1.00 1.27 H new ATOM 0 HG3 GLN A 62 13.056 0.986 5.713 1.00 1.27 H new ATOM 0 HE21 GLN A 62 16.128 -0.851 4.930 1.00 2.16 H new ATOM 0 HE22 GLN A 62 16.938 -0.400 6.434 1.00 2.16 H new ATOM 998 N LYS A 63 12.646 -3.018 2.701 1.00 0.64 N ATOM 999 CA LYS A 63 12.277 -4.338 2.291 1.00 0.62 C ATOM 1000 C LYS A 63 11.608 -5.146 3.350 1.00 0.59 C ATOM 1001 O LYS A 63 11.896 -5.077 4.543 1.00 0.66 O ATOM 1002 CB LYS A 63 13.590 -5.001 1.843 1.00 0.74 C ATOM 1003 CG LYS A 63 14.580 -5.190 2.993 1.00 0.89 C ATOM 1004 CD LYS A 63 15.957 -5.674 2.532 1.00 1.11 C ATOM 1005 CE LYS A 63 15.933 -7.128 2.056 1.00 1.47 C ATOM 1006 NZ LYS A 63 17.378 -7.402 1.888 1.00 2.12 N ATOM 0 H LYS A 63 13.646 -2.822 2.651 1.00 0.64 H new ATOM 0 HA LYS A 63 11.532 -4.281 1.498 1.00 0.62 H new ATOM 0 HB2 LYS A 63 13.369 -5.971 1.397 1.00 0.74 H new ATOM 0 HB3 LYS A 63 14.053 -4.392 1.067 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.694 -4.245 3.525 1.00 0.89 H new ATOM 0 HG3 LYS A 63 14.169 -5.908 3.703 1.00 0.89 H new ATOM 0 HD2 LYS A 63 16.312 -5.035 1.723 1.00 1.11 H new ATOM 0 HD3 LYS A 63 16.668 -5.574 3.352 1.00 1.11 H new ATOM 0 HE2 LYS A 63 15.471 -7.792 2.786 1.00 1.47 H new ATOM 0 HE3 LYS A 63 15.381 -7.246 1.124 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 17.510 -8.380 1.560 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 17.777 -6.745 1.187 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 17.864 -7.274 2.799 1.00 2.12 H new ATOM 1020 N GLU A 64 10.539 -5.895 3.026 1.00 0.57 N ATOM 1021 CA GLU A 64 9.828 -6.898 3.757 1.00 0.58 C ATOM 1022 C GLU A 64 8.957 -6.369 4.843 1.00 0.56 C ATOM 1023 O GLU A 64 8.680 -7.072 5.815 1.00 0.70 O ATOM 1024 CB GLU A 64 10.767 -7.950 4.373 1.00 0.72 C ATOM 1025 CG GLU A 64 11.702 -8.502 3.295 1.00 0.96 C ATOM 1026 CD GLU A 64 12.803 -9.437 3.776 1.00 1.18 C ATOM 1027 OE1 GLU A 64 13.548 -9.112 4.739 1.00 1.69 O ATOM 1028 OE2 GLU A 64 12.888 -10.519 3.137 1.00 1.71 O ATOM 0 H GLU A 64 10.113 -5.773 2.107 1.00 0.57 H new ATOM 0 HA GLU A 64 9.189 -7.354 3.001 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.349 -7.504 5.179 1.00 0.72 H new ATOM 0 HB3 GLU A 64 10.184 -8.760 4.811 1.00 0.72 H new ATOM 0 HG2 GLU A 64 11.100 -9.033 2.558 1.00 0.96 H new ATOM 0 HG3 GLU A 64 12.167 -7.661 2.781 1.00 0.96 H new ATOM 1035 N SER A 65 8.478 -5.118 4.714 1.00 0.51 N ATOM 1036 CA SER A 65 7.677 -4.309 5.578 1.00 0.51 C ATOM 1037 C SER A 65 6.266 -4.565 5.173 1.00 0.43 C ATOM 1038 O SER A 65 5.942 -4.877 4.029 1.00 0.50 O ATOM 1039 CB SER A 65 8.045 -2.818 5.491 1.00 0.65 C ATOM 1040 OG SER A 65 8.156 -2.312 6.813 1.00 1.04 O ATOM 0 H SER A 65 8.692 -4.598 3.863 1.00 0.51 H new ATOM 0 HA SER A 65 7.842 -4.568 6.624 1.00 0.51 H new ATOM 0 HB2 SER A 65 8.985 -2.689 4.954 1.00 0.65 H new ATOM 0 HB3 SER A 65 7.283 -2.270 4.937 1.00 0.65 H new ATOM 0 HG SER A 65 8.392 -1.361 6.781 1.00 1.04 H new ATOM 1046 N THR A 66 5.318 -4.424 6.116 1.00 0.45 N ATOM 1047 CA THR A 66 3.933 -4.614 5.816 1.00 0.45 C ATOM 1048 C THR A 66 3.177 -3.330 5.785 1.00 0.43 C ATOM 1049 O THR A 66 3.153 -2.617 6.787 1.00 0.58 O ATOM 1050 CB THR A 66 3.311 -5.567 6.792 1.00 0.61 C ATOM 1051 OG1 THR A 66 3.905 -6.857 6.835 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.848 -5.760 6.355 1.00 0.78 C ATOM 0 H THR A 66 5.511 -4.178 7.087 1.00 0.45 H new ATOM 0 HA THR A 66 3.878 -5.042 4.815 1.00 0.45 H new ATOM 0 HB THR A 66 3.440 -5.131 7.783 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.439 -7.410 7.497 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.352 -6.449 7.039 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.334 -4.799 6.372 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.821 -6.169 5.345 1.00 0.78 H new ATOM 1060 N LEU A 67 2.466 -3.071 4.673 1.00 0.38 N ATOM 1061 CA LEU A 67 1.515 -2.015 4.521 1.00 0.38 C ATOM 1062 C LEU A 67 0.168 -2.629 4.695 1.00 0.37 C ATOM 1063 O LEU A 67 -0.117 -3.814 4.535 1.00 0.50 O ATOM 1064 CB LEU A 67 1.603 -1.348 3.138 1.00 0.46 C ATOM 1065 CG LEU A 67 3.007 -0.829 2.783 1.00 0.65 C ATOM 1066 CD1 LEU A 67 2.917 -0.182 1.390 1.00 1.40 C ATOM 1067 CD2 LEU A 67 3.608 0.079 3.870 1.00 1.31 C ATOM 0 H LEU A 67 2.562 -3.635 3.828 1.00 0.38 H new ATOM 0 HA LEU A 67 1.712 -1.235 5.256 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.289 -2.065 2.379 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.899 -0.516 3.101 1.00 0.46 H new ATOM 0 HG LEU A 67 3.718 -1.654 2.744 1.00 0.65 H new ATOM 0 HD11 LEU A 67 3.897 0.199 1.102 1.00 1.40 H new ATOM 0 HD12 LEU A 67 2.589 -0.926 0.664 1.00 1.40 H new ATOM 0 HD13 LEU A 67 2.201 0.639 1.416 1.00 1.40 H new ATOM 0 HD21 LEU A 67 4.598 0.412 3.559 1.00 1.31 H new ATOM 0 HD22 LEU A 67 2.964 0.946 4.017 1.00 1.31 H new ATOM 0 HD23 LEU A 67 3.688 -0.476 4.804 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.816 -1.844 5.166 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.180 -2.210 5.394 1.00 0.37 C ATOM 1081 C HIS A 68 -3.122 -1.506 4.479 1.00 0.35 C ATOM 1082 O HIS A 68 -3.168 -0.278 4.436 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.507 -1.925 6.869 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.682 -2.808 7.758 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.446 -2.580 8.329 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -1.999 -4.075 8.135 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -0.125 -3.736 8.968 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -1.040 -4.687 8.917 1.00 1.51 N ATOM 0 H HIS A 68 -0.641 -0.869 5.408 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.306 -3.271 5.178 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.309 -0.878 7.098 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.567 -2.097 7.055 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -2.920 -4.560 7.848 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.815 -3.868 9.483 1.00 1.41 H new ATOM 0 HE2 HIS A 68 -1.039 -5.616 9.338 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.822 -2.276 3.626 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.705 -1.700 2.660 1.00 0.38 C ATOM 1098 C LEU A 69 -6.066 -1.641 3.264 1.00 0.41 C ATOM 1099 O LEU A 69 -6.621 -2.537 3.898 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.735 -2.500 1.346 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.737 -2.035 0.276 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.322 -0.687 -0.338 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.736 -3.039 -0.889 1.00 1.14 C ATOM 0 H LEU A 69 -3.777 -3.295 3.605 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.349 -0.702 2.404 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.736 -2.476 0.910 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.953 -3.541 1.586 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.709 -1.952 0.762 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -6.053 -0.389 -1.090 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.277 0.071 0.444 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.342 -0.786 -0.804 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.445 -2.714 -1.650 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.737 -3.092 -1.322 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -6.025 -4.023 -0.521 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.605 -0.409 3.229 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.912 -0.025 3.660 1.00 0.56 C ATOM 1117 C VAL A 70 -8.608 0.512 2.455 1.00 0.55 C ATOM 1118 O VAL A 70 -7.983 1.167 1.623 1.00 0.58 O ATOM 1119 CB VAL A 70 -7.801 0.974 4.773 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -9.135 1.658 5.119 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.371 0.271 6.072 1.00 0.97 C ATOM 0 H VAL A 70 -6.078 0.386 2.867 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.487 -0.858 4.064 1.00 0.56 H new ATOM 0 HB VAL A 70 -7.082 1.712 4.417 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -8.980 2.367 5.932 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -9.511 2.186 4.243 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -9.860 0.905 5.428 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.293 1.005 6.874 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -8.111 -0.483 6.340 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -6.403 -0.208 5.923 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.936 0.383 2.283 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.594 0.990 1.169 1.00 0.84 C ATOM 1133 C LEU A 71 -11.549 2.072 1.539 1.00 0.85 C ATOM 1134 O LEU A 71 -12.093 2.148 2.640 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.303 -0.099 0.345 1.00 1.26 C ATOM 1136 CG LEU A 71 -10.429 -1.309 -0.022 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -11.194 -2.356 -0.849 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -9.171 -0.884 -0.797 1.00 2.78 C ATOM 0 H LEU A 71 -10.550 -0.137 2.910 1.00 0.73 H new ATOM 0 HA LEU A 71 -9.821 1.479 0.576 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -12.168 -0.452 0.906 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -11.680 0.350 -0.574 1.00 1.26 H new ATOM 0 HG LEU A 71 -10.137 -1.761 0.926 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -10.532 -3.190 -1.082 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -12.047 -2.719 -0.276 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -11.545 -1.902 -1.775 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -8.578 -1.766 -1.039 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -9.464 -0.380 -1.718 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -8.578 -0.205 -0.184 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.848 3.015 0.628 1.00 0.92 N ATOM 1151 CA ARG A 72 -12.767 4.100 0.780 1.00 1.10 C ATOM 1152 C ARG A 72 -14.179 3.671 0.576 1.00 1.35 C ATOM 1153 O ARG A 72 -14.486 2.864 -0.300 1.00 1.56 O ATOM 1154 CB ARG A 72 -12.383 5.201 -0.223 1.00 1.34 C ATOM 1155 CG ARG A 72 -13.046 6.529 0.152 1.00 1.65 C ATOM 1156 CD ARG A 72 -12.605 7.697 -0.732 1.00 1.99 C ATOM 1157 NE ARG A 72 -12.976 8.987 -0.084 1.00 2.54 N ATOM 1158 CZ ARG A 72 -12.996 10.174 -0.758 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -12.523 10.327 -2.029 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -13.314 11.291 -0.040 1.00 3.75 N ATOM 0 H ARG A 72 -11.409 3.017 -0.292 1.00 0.92 H new ATOM 0 HA ARG A 72 -12.704 4.477 1.801 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -11.300 5.322 -0.241 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -12.688 4.907 -1.227 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -14.128 6.419 0.083 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -12.815 6.762 1.191 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -11.528 7.657 -0.893 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -13.077 7.622 -1.712 1.00 1.99 H new ATOM 0 HE ARG A 72 -13.226 8.983 0.905 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -12.128 9.528 -2.526 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -12.565 11.240 -2.482 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -13.523 11.215 0.955 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -13.342 12.201 -0.499 1.00 3.75 H new ATOM 1174 N LEU A 73 -15.141 4.188 1.362 1.00 1.54 N ATOM 1175 CA LEU A 73 -16.530 3.886 1.204 1.00 1.93 C ATOM 1176 C LEU A 73 -17.162 4.568 0.039 1.00 2.13 C ATOM 1177 O LEU A 73 -16.655 5.577 -0.449 1.00 2.57 O ATOM 1178 CB LEU A 73 -17.330 4.235 2.469 1.00 2.23 C ATOM 1179 CG LEU A 73 -17.304 5.688 2.976 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -18.680 6.088 3.533 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -16.106 5.997 3.890 1.00 3.14 C ATOM 0 H LEU A 73 -14.948 4.833 2.128 1.00 1.54 H new ATOM 0 HA LEU A 73 -16.562 2.812 1.022 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -18.371 3.965 2.288 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -16.971 3.596 3.276 1.00 2.23 H new ATOM 0 HG LEU A 73 -17.123 6.344 2.124 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -18.644 7.118 3.887 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -19.430 6.001 2.747 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -18.943 5.429 4.360 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -16.151 7.038 4.210 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -16.138 5.347 4.764 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -15.178 5.825 3.344 1.00 3.14 H new ATOM 1193 N ARG A 74 -18.252 3.982 -0.488 1.00 2.32 N ATOM 1194 CA ARG A 74 -19.005 4.598 -1.536 1.00 2.55 C ATOM 1195 C ARG A 74 -19.897 5.723 -1.137 1.00 2.58 C ATOM 1196 O ARG A 74 -20.586 5.551 -0.133 1.00 3.08 O ATOM 1197 CB ARG A 74 -19.913 3.627 -2.310 1.00 3.29 C ATOM 1198 CG ARG A 74 -19.115 2.522 -3.004 1.00 4.01 C ATOM 1199 CD ARG A 74 -20.000 1.518 -3.744 1.00 4.67 C ATOM 1200 NE ARG A 74 -20.599 0.601 -2.733 1.00 5.36 N ATOM 1201 CZ ARG A 74 -20.000 -0.511 -2.216 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -18.708 -0.735 -2.594 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -20.652 -1.416 -1.428 1.00 6.80 N ATOM 0 H ARG A 74 -18.613 3.077 -0.186 1.00 2.32 H new ATOM 0 HA ARG A 74 -18.188 4.977 -2.150 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -20.631 3.178 -1.624 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -20.486 4.182 -3.053 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -18.419 2.974 -3.711 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -18.517 1.993 -2.262 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -20.782 2.036 -4.300 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -19.413 0.955 -4.469 1.00 4.67 H new ATOM 0 HE ARG A 74 -21.537 0.824 -2.399 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -18.243 -0.087 -3.230 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -18.207 -1.550 -2.240 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -21.636 -1.277 -1.199 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -20.155 -2.231 -1.068 1.00 6.80 H new ATOM 1217 N GLY A 75 -19.969 6.883 -1.812 1.00 2.73 N ATOM 1218 CA GLY A 75 -20.665 8.029 -1.312 1.00 3.22 C ATOM 1219 C GLY A 75 -21.373 8.683 -2.448 1.00 3.16 C ATOM 1220 O GLY A 75 -21.813 8.079 -3.426 1.00 3.57 O ATOM 0 H GLY A 75 -19.535 7.029 -2.724 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -21.377 7.734 -0.541 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -19.965 8.726 -0.850 1.00 3.22 H new ATOM 1224 N GLY A 76 -21.418 10.025 -2.360 1.00 3.14 N ATOM 1225 CA GLY A 76 -22.128 10.801 -3.328 1.00 3.37 C ATOM 1226 C GLY A 76 -21.220 11.005 -4.531 1.00 3.48 C ATOM 1227 O GLY A 76 -20.156 11.670 -4.403 1.00 3.87 O ATOM 1228 OXT GLY A 76 -21.819 10.691 -5.594 1.00 3.70 O ATOM 0 H GLY A 76 -20.966 10.569 -1.625 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -23.045 10.292 -3.625 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -22.420 11.762 -2.905 1.00 3.37 H new TER 1232 GLY A 76