USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 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 -32:sc= 1.6 USER MOD Set 1.2: A 57 SER OG : rot 12:sc= 0.271 USER MOD Set 2.1: A 22 THR OG1 : rot 180:sc= 0.288 USER MOD Set 2.2: A 25 ASN : amide:sc= -0.367 K(o=-0.079,f=-3.1!) USER MOD Set 3.1: A 7 THR OG1 : rot 180:sc= 0.0904 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 4.1: A 6 LYS NZ :NH3+ 153:sc= 1.2 (180deg=0) USER MOD Set 4.2: A 12 THR OG1 : rot 146:sc= 1.1 USER MOD Single : A 1 MET CE :methyl 179:sc= -0.0126 (180deg=-0.0171) USER MOD Single : A 1 MET N :NH3+ -164:sc= 2.44 (180deg=2.3) USER MOD Single : A 2 GLN : amide:sc= -0.0111 X(o=-0.011,f=-0.0048) USER MOD Single : A 11 LYS NZ :NH3+ 154:sc= 1.18 (180deg=-0.00813!) USER MOD Single : A 14 THR OG1 : rot -76:sc= 0.865 USER MOD Single : A 20 SER OG : rot 180:sc= 0.079 USER MOD Single : A 27 LYS NZ :NH3+ -171:sc= 1.14 (180deg=1.07) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.631 K(o=-0.63,f=-3.7!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0.163 K(o=0.16,f=-1.9!) USER MOD Single : A 41 GLN : amide:sc= 0.29 K(o=0.29,f=-2.6) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0956 X(o=-0.096,f=-0.33) USER MOD Single : A 59 TYR OH : rot 60:sc= 0.0137 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.129) USER MOD Single : A 65 SER OG : rot 85:sc= 1 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.102 K(o=0.1,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.330 -7.557 -5.071 1.00 9.67 N ATOM 2 CA MET A 1 11.315 -7.939 -3.649 1.00 10.38 C ATOM 3 C MET A 1 9.921 -8.084 -3.132 1.00 9.62 C ATOM 4 O MET A 1 8.931 -7.539 -3.634 1.00 9.62 O ATOM 5 CB MET A 1 12.048 -6.866 -2.878 1.00 13.77 C ATOM 6 CG MET A 1 11.321 -5.515 -2.593 1.00 16.29 C ATOM 7 SD MET A 1 12.194 -4.167 -1.832 1.00 17.17 S ATOM 8 CE MET A 1 10.844 -2.911 -1.822 1.00 16.11 C ATOM 0 H1 MET A 1 12.277 -7.727 -5.466 1.00 9.67 H new ATOM 0 H2 MET A 1 10.631 -8.126 -5.591 1.00 9.67 H new ATOM 0 H3 MET A 1 11.092 -6.549 -5.162 1.00 9.67 H new ATOM 0 HA MET A 1 11.801 -8.907 -3.528 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.342 -7.292 -1.918 1.00 13.77 H new ATOM 0 HB3 MET A 1 12.966 -6.639 -3.420 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.933 -5.151 -3.544 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.461 -5.739 -1.962 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.205 -1.993 -1.359 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.533 -2.703 -2.846 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.995 -3.294 -1.255 1.00 16.11 H new ATOM 20 N GLN A 2 9.795 -8.896 -2.081 1.00 9.27 N ATOM 21 CA GLN A 2 8.560 -9.120 -1.289 1.00 9.07 C ATOM 22 C GLN A 2 8.201 -7.940 -0.449 1.00 8.72 C ATOM 23 O GLN A 2 8.991 -7.256 0.111 1.00 8.22 O ATOM 24 CB GLN A 2 8.583 -10.277 -0.269 1.00 14.46 C ATOM 25 CG GLN A 2 8.488 -11.560 -1.072 1.00 17.01 C ATOM 26 CD GLN A 2 8.844 -12.764 -0.194 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.914 -13.431 0.280 1.00 21.89 O ATOM 28 NE2 GLN A 2 10.152 -12.835 0.178 1.00 19.49 N ATOM 0 H GLN A 2 10.581 -9.446 -1.734 1.00 9.27 H new ATOM 0 HA GLN A 2 7.856 -9.343 -2.091 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.499 -10.256 0.321 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.751 -10.194 0.430 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.479 -11.676 -1.468 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.162 -11.513 -1.927 1.00 17.01 H new ATOM 0 HE21 GLN A 2 10.844 -12.240 -0.276 1.00 19.49 H new ATOM 0 HE22 GLN A 2 10.439 -13.483 0.911 1.00 19.49 H new ATOM 37 N ILE A 3 6.890 -7.659 -0.266 1.00 5.87 N ATOM 38 CA ILE A 3 6.343 -6.842 0.821 1.00 5.07 C ATOM 39 C ILE A 3 4.931 -7.438 1.199 1.00 4.01 C ATOM 40 O ILE A 3 4.266 -8.059 0.355 1.00 4.61 O ATOM 41 CB ILE A 3 6.146 -5.327 0.534 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.244 -5.063 -0.662 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.530 -4.625 0.233 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.670 -3.617 -0.875 1.00 10.83 C ATOM 0 H ILE A 3 6.168 -8.010 -0.895 1.00 5.87 H new ATOM 0 HA ILE A 3 7.090 -6.888 1.613 1.00 5.07 H new ATOM 0 HB ILE A 3 5.681 -4.922 1.433 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.800 -5.332 -1.560 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.398 -5.747 -0.594 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.365 -3.566 0.035 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.189 -4.735 1.094 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.991 -5.089 -0.639 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.048 -3.601 -1.770 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.069 -3.333 -0.011 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.493 -2.912 -0.992 1.00 10.83 H new ATOM 56 N PHE A 4 4.490 -7.265 2.465 1.00 4.55 N ATOM 57 CA PHE A 4 3.349 -7.940 2.946 1.00 4.68 C ATOM 58 C PHE A 4 2.302 -6.839 3.415 1.00 5.30 C ATOM 59 O PHE A 4 2.525 -6.105 4.355 1.00 5.58 O ATOM 60 CB PHE A 4 3.549 -8.888 4.179 1.00 4.83 C ATOM 61 CG PHE A 4 4.644 -9.889 4.037 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.911 -10.635 2.866 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.488 -10.057 5.101 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.943 -11.540 2.872 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.525 -10.957 5.130 1.00 10.61 C ATOM 66 CZ PHE A 4 6.763 -11.672 3.986 1.00 8.90 C ATOM 0 H PHE A 4 4.937 -6.651 3.146 1.00 4.55 H new ATOM 0 HA PHE A 4 3.037 -8.575 2.117 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.749 -8.276 5.059 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.615 -9.418 4.365 1.00 4.83 H new ATOM 0 HD1 PHE A 4 4.311 -10.495 1.979 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.328 -9.442 5.974 1.00 8.34 H new ATOM 0 HE1 PHE A 4 6.119 -12.156 2.002 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.127 -11.095 6.016 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.603 -12.350 3.949 1.00 8.90 H new ATOM 76 N VAL A 5 1.129 -6.812 2.771 1.00 4.44 N ATOM 77 CA VAL A 5 0.140 -5.812 2.938 1.00 3.87 C ATOM 78 C VAL A 5 -1.053 -6.399 3.656 1.00 4.93 C ATOM 79 O VAL A 5 -1.643 -7.429 3.296 1.00 6.84 O ATOM 80 CB VAL A 5 -0.325 -5.248 1.604 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.532 -4.322 1.826 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.886 -4.488 1.004 1.00 9.13 C ATOM 0 H VAL A 5 0.859 -7.529 2.098 1.00 4.44 H new ATOM 0 HA VAL A 5 0.584 -5.003 3.519 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.651 -6.029 0.917 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.863 -3.920 0.869 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.345 -4.887 2.282 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.245 -3.502 2.485 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.607 -4.061 0.041 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.186 -3.689 1.682 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.718 -5.179 0.867 1.00 9.13 H new ATOM 92 N LYS A 6 -1.414 -5.738 4.777 1.00 6.04 N ATOM 93 CA LYS A 6 -2.226 -6.260 5.844 1.00 6.12 C ATOM 94 C LYS A 6 -3.491 -5.414 5.920 1.00 6.57 C ATOM 95 O LYS A 6 -3.470 -4.177 6.057 1.00 5.76 O ATOM 96 CB LYS A 6 -1.520 -6.223 7.268 1.00 7.45 C ATOM 97 CG LYS A 6 -2.321 -6.815 8.423 1.00 11.12 C ATOM 98 CD LYS A 6 -1.550 -7.150 9.694 1.00 14.54 C ATOM 99 CE LYS A 6 -1.427 -8.609 10.173 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.463 -9.286 9.340 1.00 20.55 N ATOM 0 H LYS A 6 -1.120 -4.777 4.950 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.424 -7.307 5.617 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.573 -6.757 7.197 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.284 -5.186 7.508 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -3.114 -6.113 8.682 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.805 -7.725 8.069 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.538 -6.767 9.566 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -2.005 -6.582 10.505 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -1.113 -8.640 11.216 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.394 -9.109 10.116 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.028 -10.065 9.875 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.939 -9.668 8.498 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.274 -8.614 9.046 1.00 20.55 H new ATOM 114 N THR A 7 -4.678 -6.109 6.045 1.00 7.41 N ATOM 115 CA THR A 7 -5.988 -5.414 6.046 1.00 7.48 C ATOM 116 C THR A 7 -6.601 -5.323 7.430 1.00 8.75 C ATOM 117 O THR A 7 -6.142 -5.978 8.371 1.00 8.58 O ATOM 118 CB THR A 7 -7.088 -6.123 5.141 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.548 -7.404 5.632 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.460 -6.436 3.810 1.00 9.17 C ATOM 0 H THR A 7 -4.738 -7.123 6.143 1.00 7.41 H new ATOM 0 HA THR A 7 -5.743 -4.428 5.650 1.00 7.48 H new ATOM 0 HB THR A 7 -7.931 -5.432 5.116 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.221 -7.767 5.019 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.193 -6.924 3.168 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.124 -5.512 3.340 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.608 -7.099 3.957 1.00 9.17 H new ATOM 128 N LEU A 8 -7.641 -4.480 7.577 1.00 9.84 N ATOM 129 CA LEU A 8 -8.283 -4.326 8.849 1.00 14.15 C ATOM 130 C LEU A 8 -8.967 -5.586 9.363 1.00 17.37 C ATOM 131 O LEU A 8 -9.028 -5.860 10.547 1.00 17.01 O ATOM 132 CB LEU A 8 -9.344 -3.228 8.941 1.00 16.63 C ATOM 133 CG LEU A 8 -8.924 -1.846 8.488 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.044 -0.850 8.159 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.059 -1.233 9.628 1.00 18.59 C ATOM 0 H LEU A 8 -8.034 -3.912 6.827 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.420 -4.056 9.458 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.205 -3.535 8.348 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.678 -3.161 9.977 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.402 -1.996 7.543 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.607 0.099 7.848 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.659 -1.248 7.352 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.662 -0.693 9.043 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -7.734 -0.233 9.341 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -8.650 -1.174 10.542 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.186 -1.862 9.801 1.00 18.59 H new ATOM 147 N THR A 9 -9.582 -6.387 8.465 1.00 18.33 N ATOM 148 CA THR A 9 -10.222 -7.567 8.860 1.00 19.24 C ATOM 149 C THR A 9 -9.284 -8.735 8.807 1.00 19.48 C ATOM 150 O THR A 9 -9.735 -9.888 8.556 1.00 23.14 O ATOM 151 CB THR A 9 -11.411 -7.977 7.930 1.00 18.97 C ATOM 152 OG1 THR A 9 -11.163 -7.871 6.582 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.631 -7.069 8.156 1.00 19.70 C ATOM 0 H THR A 9 -9.624 -6.197 7.464 1.00 18.33 H new ATOM 0 HA THR A 9 -10.578 -7.348 9.867 1.00 19.24 H new ATOM 0 HB THR A 9 -11.576 -9.021 8.198 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.958 -8.149 6.080 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.442 -7.378 7.496 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.957 -7.149 9.193 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.360 -6.036 7.939 1.00 19.70 H new ATOM 161 N GLY A 10 -7.921 -8.545 8.957 1.00 19.43 N ATOM 162 CA GLY A 10 -7.060 -9.686 9.361 1.00 18.74 C ATOM 163 C GLY A 10 -6.325 -10.371 8.245 1.00 17.62 C ATOM 164 O GLY A 10 -5.478 -11.214 8.449 1.00 19.74 O ATOM 0 H GLY A 10 -7.434 -7.661 8.810 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.330 -9.328 10.087 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.680 -10.424 9.870 1.00 18.74 H new ATOM 168 N LYS A 11 -6.649 -10.028 6.997 1.00 13.56 N ATOM 169 CA LYS A 11 -6.010 -10.659 5.869 1.00 11.91 C ATOM 170 C LYS A 11 -4.642 -10.189 5.564 1.00 10.18 C ATOM 171 O LYS A 11 -4.319 -8.969 5.530 1.00 9.10 O ATOM 172 CB LYS A 11 -6.914 -10.462 4.661 1.00 13.43 C ATOM 173 CG LYS A 11 -6.669 -11.486 3.576 1.00 16.69 C ATOM 174 CD LYS A 11 -7.671 -11.345 2.405 1.00 17.92 C ATOM 175 CE LYS A 11 -7.323 -12.289 1.246 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.178 -12.246 0.023 1.00 21.93 N ATOM 0 H LYS A 11 -7.345 -9.322 6.756 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.877 -11.710 6.128 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.955 -10.517 4.979 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.757 -9.463 4.254 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.653 -11.377 3.198 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.746 -12.487 3.999 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.679 -11.560 2.760 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.672 -10.315 2.048 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.297 -12.081 0.943 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.341 -13.309 1.630 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.625 -12.563 -0.799 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.998 -12.873 0.151 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.508 -11.273 -0.136 1.00 21.93 H new ATOM 190 N THR A 12 -3.674 -11.069 5.254 1.00 9.63 N ATOM 191 CA THR A 12 -2.298 -10.557 4.940 1.00 9.85 C ATOM 192 C THR A 12 -1.940 -11.156 3.587 1.00 11.66 C ATOM 193 O THR A 12 -1.740 -12.339 3.466 1.00 12.33 O ATOM 194 CB THR A 12 -1.212 -10.958 5.917 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.654 -10.676 7.243 1.00 10.91 O ATOM 196 CG2 THR A 12 0.039 -10.102 5.624 1.00 9.63 C ATOM 0 H THR A 12 -3.789 -12.082 5.211 1.00 9.63 H new ATOM 0 HA THR A 12 -2.337 -9.468 4.978 1.00 9.85 H new ATOM 0 HB THR A 12 -0.986 -12.020 5.818 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.299 -11.352 7.857 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.836 -10.373 6.316 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.371 -10.280 4.601 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.205 -9.047 5.747 1.00 9.63 H new ATOM 204 N ILE A 13 -1.765 -10.288 2.564 1.00 10.42 N ATOM 205 CA ILE A 13 -1.376 -10.656 1.226 1.00 11.84 C ATOM 206 C ILE A 13 0.066 -10.246 1.092 1.00 10.55 C ATOM 207 O ILE A 13 0.599 -9.366 1.754 1.00 11.92 O ATOM 208 CB ILE A 13 -2.287 -10.102 0.137 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.522 -8.608 0.307 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.565 -10.942 0.230 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.181 -7.901 -0.903 1.00 16.46 C ATOM 0 H ILE A 13 -1.901 -9.283 2.674 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.485 -11.730 1.076 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.849 -10.180 -0.858 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.150 -8.453 1.184 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.565 -8.127 0.511 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.277 -10.606 -0.524 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.324 -11.991 0.059 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.005 -10.827 1.221 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.305 -6.841 -0.682 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.546 -8.016 -1.782 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.156 -8.347 -1.098 1.00 16.46 H new ATOM 223 N THR A 14 0.771 -10.863 0.119 1.00 9.39 N ATOM 224 CA THR A 14 2.182 -10.762 -0.164 1.00 9.63 C ATOM 225 C THR A 14 2.239 -10.186 -1.555 1.00 11.20 C ATOM 226 O THR A 14 1.615 -10.705 -2.475 1.00 11.63 O ATOM 227 CB THR A 14 3.011 -12.066 -0.202 1.00 10.38 C ATOM 228 OG1 THR A 14 3.131 -12.623 1.135 1.00 16.30 O ATOM 229 CG2 THR A 14 4.474 -11.901 -0.773 1.00 11.66 C ATOM 0 H THR A 14 0.308 -11.495 -0.534 1.00 9.39 H new ATOM 0 HA THR A 14 2.620 -10.186 0.651 1.00 9.63 H new ATOM 0 HB THR A 14 2.462 -12.721 -0.878 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.790 -12.108 1.646 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.980 -12.866 -0.762 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.425 -11.529 -1.796 1.00 11.66 H new ATOM 0 HG23 THR A 14 5.028 -11.194 -0.156 1.00 11.66 H new ATOM 237 N LEU A 15 2.930 -8.998 -1.745 1.00 8.29 N ATOM 238 CA LEU A 15 3.115 -8.322 -3.061 1.00 9.03 C ATOM 239 C LEU A 15 4.580 -8.448 -3.556 1.00 8.59 C ATOM 240 O LEU A 15 5.451 -8.872 -2.801 1.00 7.79 O ATOM 241 CB LEU A 15 2.760 -6.807 -2.924 1.00 11.08 C ATOM 242 CG LEU A 15 1.354 -6.447 -2.325 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.306 -4.934 -2.254 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.218 -6.922 -3.220 1.00 15.27 C ATOM 0 H LEU A 15 3.370 -8.494 -0.975 1.00 8.29 H new ATOM 0 HA LEU A 15 2.457 -8.805 -3.784 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.522 -6.337 -2.302 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.831 -6.353 -3.913 1.00 11.08 H new ATOM 0 HG LEU A 15 1.230 -6.928 -1.355 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.347 -4.619 -1.843 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.111 -4.574 -1.613 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.426 -4.519 -3.255 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.737 -6.653 -2.769 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.303 -6.449 -4.198 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.273 -8.005 -3.334 1.00 15.27 H new ATOM 256 N GLU A 16 4.806 -8.082 -4.819 1.00 11.04 N ATOM 257 CA GLU A 16 6.092 -8.169 -5.436 1.00 11.50 C ATOM 258 C GLU A 16 6.385 -6.844 -6.066 1.00 10.13 C ATOM 259 O GLU A 16 5.718 -6.439 -7.002 1.00 9.83 O ATOM 260 CB GLU A 16 6.084 -9.275 -6.511 1.00 17.22 C ATOM 261 CG GLU A 16 7.382 -9.441 -7.351 1.00 23.33 C ATOM 262 CD GLU A 16 8.568 -9.766 -6.454 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.487 -10.631 -5.567 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.575 -9.047 -6.667 1.00 28.90 O ATOM 0 H GLU A 16 4.079 -7.715 -5.433 1.00 11.04 H new ATOM 0 HA GLU A 16 6.855 -8.416 -4.698 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.872 -10.225 -6.020 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.259 -9.079 -7.195 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.247 -10.236 -8.085 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.581 -8.525 -7.907 1.00 23.33 H new ATOM 271 N VAL A 17 7.403 -6.088 -5.520 1.00 8.99 N ATOM 272 CA VAL A 17 7.705 -4.645 -5.870 1.00 8.85 C ATOM 273 C VAL A 17 9.175 -4.445 -6.089 1.00 8.04 C ATOM 274 O VAL A 17 9.996 -5.288 -5.776 1.00 8.99 O ATOM 275 CB VAL A 17 7.221 -3.756 -4.735 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.744 -3.911 -4.612 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.798 -4.269 -3.371 1.00 10.54 C ATOM 0 H VAL A 17 8.042 -6.465 -4.820 1.00 8.99 H new ATOM 0 HA VAL A 17 7.190 -4.384 -6.795 1.00 8.85 H new ATOM 0 HB VAL A 17 7.528 -2.731 -4.943 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.378 -3.280 -3.802 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.268 -3.614 -5.546 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.504 -4.952 -4.397 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.447 -3.627 -2.563 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.462 -5.291 -3.195 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.887 -4.246 -3.405 1.00 10.54 H new ATOM 287 N GLU A 18 9.498 -3.298 -6.616 1.00 7.29 N ATOM 288 CA GLU A 18 10.816 -2.779 -6.788 1.00 7.08 C ATOM 289 C GLU A 18 10.955 -1.582 -5.822 1.00 6.45 C ATOM 290 O GLU A 18 9.858 -1.090 -5.458 1.00 5.28 O ATOM 291 CB GLU A 18 11.057 -2.324 -8.211 1.00 10.28 C ATOM 292 CG GLU A 18 12.540 -1.959 -8.606 1.00 12.65 C ATOM 293 CD GLU A 18 12.620 -1.976 -10.153 1.00 14.15 C ATOM 294 OE1 GLU A 18 11.743 -1.464 -10.827 1.00 18.17 O ATOM 295 OE2 GLU A 18 13.623 -2.498 -10.735 1.00 14.33 O ATOM 0 H GLU A 18 8.786 -2.655 -6.962 1.00 7.29 H new ATOM 0 HA GLU A 18 11.551 -3.555 -6.576 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.712 -3.111 -8.881 1.00 10.28 H new ATOM 0 HB3 GLU A 18 10.432 -1.451 -8.398 1.00 10.28 H new ATOM 0 HG2 GLU A 18 12.811 -0.977 -8.218 1.00 12.65 H new ATOM 0 HG3 GLU A 18 13.240 -2.676 -8.177 1.00 12.65 H new ATOM 302 N PRO A 19 12.074 -1.053 -5.303 1.00 7.24 N ATOM 303 CA PRO A 19 12.100 0.087 -4.326 1.00 7.07 C ATOM 304 C PRO A 19 11.679 1.396 -4.917 1.00 6.65 C ATOM 305 O PRO A 19 11.236 2.297 -4.182 1.00 6.37 O ATOM 306 CB PRO A 19 13.580 0.186 -3.983 1.00 7.61 C ATOM 307 CG PRO A 19 14.061 -1.239 -4.092 1.00 8.16 C ATOM 308 CD PRO A 19 13.336 -1.771 -5.270 1.00 7.49 C ATOM 0 HA PRO A 19 11.418 -0.096 -3.496 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.109 0.843 -4.674 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.734 0.586 -2.981 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.141 -1.286 -4.233 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.832 -1.808 -3.191 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.904 -1.610 -6.186 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.175 -2.845 -5.180 1.00 7.49 H new ATOM 316 N SER A 20 11.849 1.578 -6.240 1.00 6.80 N ATOM 317 CA SER A 20 11.500 2.805 -6.924 1.00 6.28 C ATOM 318 C SER A 20 10.040 2.773 -7.444 1.00 8.45 C ATOM 319 O SER A 20 9.612 3.681 -8.140 1.00 7.26 O ATOM 320 CB SER A 20 12.430 2.982 -8.114 1.00 8.57 C ATOM 321 OG SER A 20 12.655 1.750 -8.797 1.00 11.13 O ATOM 0 H SER A 20 12.237 0.863 -6.855 1.00 6.80 H new ATOM 0 HA SER A 20 11.598 3.629 -6.217 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.002 3.708 -8.805 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.382 3.389 -7.774 1.00 8.57 H new ATOM 0 HG SER A 20 13.255 1.902 -9.557 1.00 11.13 H new ATOM 327 N ASP A 21 9.286 1.712 -7.093 1.00 7.50 N ATOM 328 CA ASP A 21 7.822 1.702 -7.366 1.00 7.70 C ATOM 329 C ASP A 21 7.088 2.716 -6.485 1.00 7.08 C ATOM 330 O ASP A 21 7.411 2.980 -5.322 1.00 8.11 O ATOM 331 CB ASP A 21 7.260 0.288 -7.133 1.00 11.00 C ATOM 332 CG ASP A 21 7.513 -0.643 -8.274 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.061 -0.225 -9.341 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.144 -1.851 -8.132 1.00 14.36 O ATOM 0 H ASP A 21 9.644 0.874 -6.635 1.00 7.50 H new ATOM 0 HA ASP A 21 7.664 1.987 -8.406 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.704 -0.128 -6.228 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.186 0.355 -6.959 1.00 11.00 H new ATOM 339 N THR A 22 6.019 3.302 -7.011 1.00 5.37 N ATOM 340 CA THR A 22 5.242 4.274 -6.291 1.00 6.01 C ATOM 341 C THR A 22 4.150 3.694 -5.502 1.00 8.01 C ATOM 342 O THR A 22 3.886 2.513 -5.608 1.00 8.11 O ATOM 343 CB THR A 22 4.602 5.358 -7.191 1.00 8.92 C ATOM 344 OG1 THR A 22 3.672 4.789 -8.093 1.00 10.22 O ATOM 345 CG2 THR A 22 5.789 6.064 -7.970 1.00 9.65 C ATOM 0 H THR A 22 5.675 3.108 -7.952 1.00 5.37 H new ATOM 0 HA THR A 22 5.987 4.722 -5.634 1.00 6.01 H new ATOM 0 HB THR A 22 4.048 6.079 -6.591 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.281 5.495 -8.649 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.386 6.840 -8.621 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.478 6.512 -7.254 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.320 5.326 -8.571 1.00 9.65 H new ATOM 353 N ILE A 23 3.529 4.466 -4.581 1.00 8.32 N ATOM 354 CA ILE A 23 2.364 4.095 -3.748 1.00 9.92 C ATOM 355 C ILE A 23 1.106 3.861 -4.666 1.00 10.01 C ATOM 356 O ILE A 23 0.352 2.885 -4.503 1.00 8.71 O ATOM 357 CB ILE A 23 1.966 5.094 -2.670 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.212 5.537 -1.882 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.875 4.489 -1.786 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.953 4.336 -1.190 1.00 12.30 C ATOM 0 H ILE A 23 3.845 5.417 -4.389 1.00 8.32 H new ATOM 0 HA ILE A 23 2.688 3.194 -3.227 1.00 9.92 H new ATOM 0 HB ILE A 23 1.545 5.993 -3.120 1.00 10.78 H new ATOM 0 HG12 ILE A 23 3.902 6.044 -2.557 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.918 6.262 -1.123 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.592 5.206 -1.015 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.004 4.249 -2.396 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.250 3.580 -1.316 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.823 4.708 -0.649 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.275 3.844 -0.492 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.275 3.622 -1.948 1.00 12.30 H new ATOM 372 N GLU A 24 0.913 4.684 -5.648 1.00 9.54 N ATOM 373 CA GLU A 24 -0.004 4.433 -6.760 1.00 11.81 C ATOM 374 C GLU A 24 0.227 3.117 -7.555 1.00 11.14 C ATOM 375 O GLU A 24 -0.757 2.468 -7.853 1.00 10.62 O ATOM 376 CB GLU A 24 0.112 5.684 -7.674 1.00 19.24 C ATOM 377 CG GLU A 24 -1.116 5.977 -8.563 1.00 27.76 C ATOM 378 CD GLU A 24 -0.817 7.205 -9.339 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.125 7.142 -10.177 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.446 8.241 -9.137 1.00 34.80 O ATOM 0 H GLU A 24 1.394 5.581 -5.718 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.006 4.279 -6.360 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.299 6.555 -7.046 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.983 5.562 -8.318 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.315 5.139 -9.231 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.008 6.116 -7.952 1.00 27.76 H new ATOM 387 N ASN A 25 1.522 2.658 -7.797 1.00 9.43 N ATOM 388 CA ASN A 25 1.821 1.356 -8.305 1.00 10.96 C ATOM 389 C ASN A 25 1.450 0.270 -7.246 1.00 9.68 C ATOM 390 O ASN A 25 0.861 -0.727 -7.559 1.00 9.33 O ATOM 391 CB ASN A 25 3.291 1.108 -8.608 1.00 16.78 C ATOM 392 CG ASN A 25 3.818 2.026 -9.717 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.980 2.433 -9.691 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.961 2.325 -10.753 1.00 24.70 N ATOM 0 H ASN A 25 2.352 3.226 -7.626 1.00 9.43 H new ATOM 0 HA ASN A 25 1.246 1.298 -9.229 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.878 1.262 -7.702 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.429 0.068 -8.904 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.283 2.901 -11.531 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.005 1.971 -10.742 1.00 24.70 H new ATOM 401 N VAL A 26 1.796 0.456 -5.961 1.00 6.52 N ATOM 402 CA VAL A 26 1.498 -0.444 -4.842 1.00 5.53 C ATOM 403 C VAL A 26 0.007 -0.624 -4.736 1.00 4.42 C ATOM 404 O VAL A 26 -0.470 -1.711 -4.566 1.00 3.40 O ATOM 405 CB VAL A 26 2.087 0.133 -3.576 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.597 -0.554 -2.230 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.633 -0.073 -3.729 1.00 8.12 C ATOM 0 H VAL A 26 2.317 1.281 -5.663 1.00 6.52 H new ATOM 0 HA VAL A 26 1.943 -1.426 -5.005 1.00 5.53 H new ATOM 0 HB VAL A 26 1.771 1.172 -3.479 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.076 -0.070 -1.379 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.515 -0.454 -2.143 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.863 -1.611 -2.243 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.141 0.320 -2.849 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.850 -1.136 -3.829 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.984 0.454 -4.616 1.00 8.12 H new ATOM 417 N LYS A 27 -0.836 0.406 -4.903 1.00 2.64 N ATOM 418 CA LYS A 27 -2.281 0.285 -4.788 1.00 4.14 C ATOM 419 C LYS A 27 -2.827 -0.498 -5.972 1.00 5.58 C ATOM 420 O LYS A 27 -3.765 -1.267 -5.937 1.00 4.11 O ATOM 421 CB LYS A 27 -2.854 1.759 -4.835 1.00 3.97 C ATOM 422 CG LYS A 27 -2.703 2.458 -3.533 1.00 7.45 C ATOM 423 CD LYS A 27 -3.139 3.877 -3.582 1.00 9.02 C ATOM 424 CE LYS A 27 -3.001 4.578 -2.224 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.585 5.901 -2.158 1.00 15.47 N ATOM 0 H LYS A 27 -0.522 1.351 -5.123 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.562 -0.232 -3.871 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.338 2.324 -5.611 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.908 1.729 -5.110 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.283 1.932 -2.775 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.659 2.415 -3.223 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.547 4.411 -4.325 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.178 3.924 -3.908 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.465 3.954 -1.461 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.942 4.651 -1.976 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.314 6.356 -1.263 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.240 6.473 -2.955 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.621 5.826 -2.209 1.00 15.47 H new ATOM 439 N ALA A 28 -2.165 -0.345 -7.154 1.00 6.61 N ATOM 440 CA ALA A 28 -2.618 -1.025 -8.309 1.00 7.74 C ATOM 441 C ALA A 28 -2.336 -2.540 -8.246 1.00 9.17 C ATOM 442 O ALA A 28 -3.130 -3.361 -8.724 1.00 11.45 O ATOM 443 CB ALA A 28 -1.972 -0.385 -9.489 1.00 7.68 C ATOM 0 H ALA A 28 -1.339 0.238 -7.288 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.702 -0.942 -8.384 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.300 -0.886 -10.400 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.254 0.667 -9.532 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.889 -0.467 -9.400 1.00 7.68 H new ATOM 449 N LYS A 29 -1.259 -2.935 -7.577 1.00 8.96 N ATOM 450 CA LYS A 29 -1.000 -4.369 -7.358 1.00 7.90 C ATOM 451 C LYS A 29 -2.057 -5.017 -6.385 1.00 6.92 C ATOM 452 O LYS A 29 -2.502 -6.142 -6.539 1.00 6.87 O ATOM 453 CB LYS A 29 0.469 -4.582 -6.890 1.00 10.28 C ATOM 454 CG LYS A 29 1.352 -4.115 -8.024 1.00 14.94 C ATOM 455 CD LYS A 29 2.821 -3.972 -7.506 1.00 19.69 C ATOM 456 CE LYS A 29 3.773 -3.197 -8.422 1.00 22.63 C ATOM 457 NZ LYS A 29 3.994 -3.624 -9.818 1.00 24.98 N ATOM 0 H LYS A 29 -0.560 -2.306 -7.181 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.120 -4.893 -8.306 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.673 -4.016 -5.981 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.655 -5.631 -6.660 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.312 -4.827 -8.849 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.995 -3.160 -8.409 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.798 -3.479 -6.534 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.230 -4.970 -7.347 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.418 -2.167 -8.455 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.747 -3.183 -7.933 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.668 -2.978 -10.276 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.379 -4.590 -9.829 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.091 -3.605 -10.334 1.00 24.98 H new ATOM 471 N ILE A 30 -2.503 -4.197 -5.398 1.00 4.57 N ATOM 472 CA ILE A 30 -3.495 -4.558 -4.440 1.00 5.58 C ATOM 473 C ILE A 30 -4.839 -4.689 -5.143 1.00 7.26 C ATOM 474 O ILE A 30 -5.723 -5.497 -4.831 1.00 9.46 O ATOM 475 CB ILE A 30 -3.524 -3.595 -3.256 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.233 -3.685 -2.449 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.753 -3.858 -2.330 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.092 -2.427 -1.597 1.00 2.00 C ATOM 0 H ILE A 30 -2.151 -3.248 -5.272 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.245 -5.526 -4.006 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.616 -2.588 -3.663 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.247 -4.571 -1.814 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.378 -3.785 -3.117 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.740 -3.153 -1.499 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.673 -3.729 -2.901 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.706 -4.876 -1.943 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.171 -2.482 -1.016 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.060 -1.551 -2.244 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.943 -2.348 -0.921 1.00 2.00 H new ATOM 490 N GLN A 31 -5.167 -3.770 -6.109 1.00 7.06 N ATOM 491 CA GLN A 31 -6.354 -3.826 -6.960 1.00 8.67 C ATOM 492 C GLN A 31 -6.502 -5.111 -7.807 1.00 10.90 C ATOM 493 O GLN A 31 -7.569 -5.713 -7.964 1.00 9.63 O ATOM 494 CB GLN A 31 -6.475 -2.688 -7.968 1.00 9.12 C ATOM 495 CG GLN A 31 -7.844 -2.660 -8.747 1.00 10.76 C ATOM 496 CD GLN A 31 -7.938 -1.363 -9.586 1.00 13.78 C ATOM 497 OE1 GLN A 31 -8.831 -0.532 -9.348 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.045 -1.151 -10.534 1.00 14.76 N ATOM 0 H GLN A 31 -4.582 -2.957 -6.304 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.130 -3.769 -6.197 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.347 -1.740 -7.446 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.661 -2.767 -8.689 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.922 -3.532 -9.397 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.675 -2.711 -8.044 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.319 -1.844 -10.715 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.080 -0.294 -11.086 1.00 14.76 H new ATOM 507 N ASP A 32 -5.364 -5.657 -8.339 1.00 10.93 N ATOM 508 CA ASP A 32 -5.297 -6.842 -9.185 1.00 14.01 C ATOM 509 C ASP A 32 -5.620 -8.141 -8.416 1.00 14.04 C ATOM 510 O ASP A 32 -6.318 -9.000 -8.827 1.00 13.39 O ATOM 511 CB ASP A 32 -3.955 -6.869 -9.915 1.00 18.01 C ATOM 512 CG ASP A 32 -3.917 -7.719 -11.134 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.543 -7.338 -12.152 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.264 -8.798 -11.079 1.00 25.17 O ATOM 0 H ASP A 32 -4.444 -5.250 -8.169 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.081 -6.784 -9.941 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.690 -5.849 -10.194 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.189 -7.219 -9.223 1.00 18.01 H new ATOM 519 N LYS A 33 -5.102 -8.155 -7.154 1.00 14.22 N ATOM 520 CA LYS A 33 -5.218 -9.279 -6.279 1.00 14.00 C ATOM 521 C LYS A 33 -6.579 -9.361 -5.563 1.00 12.37 C ATOM 522 O LYS A 33 -7.327 -10.364 -5.621 1.00 12.17 O ATOM 523 CB LYS A 33 -4.106 -9.231 -5.168 1.00 18.62 C ATOM 524 CG LYS A 33 -2.877 -10.008 -5.551 1.00 24.00 C ATOM 525 CD LYS A 33 -1.648 -9.809 -4.620 1.00 27.61 C ATOM 526 CE LYS A 33 -0.427 -10.587 -5.096 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.556 -12.050 -4.902 1.00 30.06 N ATOM 0 H LYS A 33 -4.597 -7.367 -6.747 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.109 -10.154 -6.920 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -3.832 -8.193 -4.978 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.509 -9.630 -4.237 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.129 -11.068 -5.571 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.592 -9.729 -6.566 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.402 -8.748 -4.569 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -1.906 -10.126 -3.609 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.262 -10.380 -6.153 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.454 -10.232 -4.561 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.305 -12.523 -5.245 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.685 -12.256 -3.891 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.378 -12.400 -5.434 1.00 30.06 H new ATOM 541 N GLU A 34 -7.031 -8.277 -4.980 1.00 10.11 N ATOM 542 CA GLU A 34 -8.146 -8.254 -4.112 1.00 10.07 C ATOM 543 C GLU A 34 -9.312 -7.566 -4.725 1.00 9.32 C ATOM 544 O GLU A 34 -10.426 -7.556 -4.203 1.00 11.61 O ATOM 545 CB GLU A 34 -7.748 -7.510 -2.792 1.00 14.77 C ATOM 546 CG GLU A 34 -6.759 -8.212 -1.929 1.00 18.75 C ATOM 547 CD GLU A 34 -7.226 -9.595 -1.523 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.279 -9.750 -0.833 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.507 -10.588 -1.956 1.00 25.19 O ATOM 0 H GLU A 34 -6.604 -7.360 -5.113 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.435 -9.285 -3.906 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.344 -6.533 -3.055 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.652 -7.335 -2.209 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.810 -8.293 -2.460 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.574 -7.617 -1.035 1.00 18.75 H new ATOM 556 N GLY A 35 -9.086 -6.986 -5.894 1.00 7.22 N ATOM 557 CA GLY A 35 -10.215 -6.335 -6.600 1.00 6.29 C ATOM 558 C GLY A 35 -10.626 -4.958 -6.015 1.00 6.93 C ATOM 559 O GLY A 35 -11.665 -4.380 -6.362 1.00 7.41 O ATOM 0 H GLY A 35 -8.184 -6.944 -6.368 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -9.946 -6.205 -7.648 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.078 -7.001 -6.572 1.00 6.29 H new ATOM 563 N ILE A 36 -9.891 -4.274 -5.059 1.00 5.86 N ATOM 564 CA ILE A 36 -10.342 -3.107 -4.350 1.00 6.07 C ATOM 565 C ILE A 36 -9.876 -1.831 -5.140 1.00 6.36 C ATOM 566 O ILE A 36 -8.646 -1.765 -5.227 1.00 6.18 O ATOM 567 CB ILE A 36 -9.743 -3.129 -2.926 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.041 -4.462 -2.207 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.271 -1.985 -2.051 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.166 -4.719 -0.933 1.00 9.49 C ATOM 0 H ILE A 36 -8.951 -4.563 -4.787 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.429 -3.092 -4.269 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.668 -3.009 -3.059 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.092 -4.479 -1.920 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.889 -5.282 -2.909 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.819 -2.046 -1.061 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.015 -1.029 -2.508 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.354 -2.066 -1.961 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.440 -5.676 -0.490 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.113 -4.737 -1.213 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.335 -3.922 -0.209 1.00 9.49 H new ATOM 582 N PRO A 37 -10.677 -0.891 -5.633 1.00 8.65 N ATOM 583 CA PRO A 37 -10.202 0.339 -6.244 1.00 9.18 C ATOM 584 C PRO A 37 -9.105 1.156 -5.494 1.00 9.85 C ATOM 585 O PRO A 37 -9.168 1.261 -4.261 1.00 8.51 O ATOM 586 CB PRO A 37 -11.448 1.213 -6.346 1.00 11.42 C ATOM 587 CG PRO A 37 -12.669 0.335 -6.046 1.00 9.27 C ATOM 588 CD PRO A 37 -12.030 -0.825 -5.216 1.00 8.33 C ATOM 0 HA PRO A 37 -9.710 0.059 -7.176 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.391 2.041 -5.640 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.527 1.649 -7.342 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.430 0.872 -5.480 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.146 -0.028 -6.957 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.101 -0.627 -4.146 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.544 -1.768 -5.401 1.00 8.33 H new ATOM 596 N PRO A 38 -8.104 1.769 -6.134 1.00 8.71 N ATOM 597 CA PRO A 38 -7.139 2.690 -5.489 1.00 9.08 C ATOM 598 C PRO A 38 -7.881 3.839 -4.845 1.00 9.28 C ATOM 599 O PRO A 38 -7.383 4.352 -3.801 1.00 6.50 O ATOM 600 CB PRO A 38 -6.247 3.101 -6.586 1.00 10.31 C ATOM 601 CG PRO A 38 -6.080 1.809 -7.406 1.00 10.81 C ATOM 602 CD PRO A 38 -7.497 1.268 -7.368 1.00 12.00 C ATOM 0 HA PRO A 38 -6.563 2.242 -4.679 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.684 3.902 -7.182 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.291 3.467 -6.212 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.739 2.005 -8.423 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.363 1.123 -6.956 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.062 1.599 -8.240 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.496 0.178 -7.384 1.00 12.00 H new ATOM 610 N ASP A 39 -9.127 4.220 -5.354 1.00 11.20 N ATOM 611 CA ASP A 39 -10.009 5.162 -4.644 1.00 14.96 C ATOM 612 C ASP A 39 -10.296 4.728 -3.220 1.00 13.99 C ATOM 613 O ASP A 39 -10.434 5.603 -2.350 1.00 13.75 O ATOM 614 CB ASP A 39 -11.364 5.172 -5.353 1.00 24.16 C ATOM 615 CG ASP A 39 -11.361 6.043 -6.596 1.00 31.06 C ATOM 616 OD1 ASP A 39 -11.394 7.290 -6.440 1.00 34.22 O ATOM 617 OD2 ASP A 39 -11.414 5.643 -7.770 1.00 35.55 O ATOM 0 H ASP A 39 -9.506 3.878 -6.237 1.00 11.20 H new ATOM 0 HA ASP A 39 -9.507 6.130 -4.637 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.635 4.153 -5.628 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -12.129 5.530 -4.664 1.00 24.16 H new ATOM 622 N GLN A 40 -10.449 3.408 -3.024 1.00 11.60 N ATOM 623 CA GLN A 40 -10.871 2.895 -1.761 1.00 10.76 C ATOM 624 C GLN A 40 -9.756 2.501 -0.767 1.00 8.01 C ATOM 625 O GLN A 40 -10.040 2.009 0.332 1.00 8.96 O ATOM 626 CB GLN A 40 -11.975 1.800 -1.906 1.00 11.14 C ATOM 627 CG GLN A 40 -13.259 2.301 -2.600 1.00 14.85 C ATOM 628 CD GLN A 40 -14.420 1.350 -2.376 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.874 0.646 -3.269 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.970 1.354 -1.140 1.00 18.16 N ATOM 0 H GLN A 40 -10.281 2.699 -3.737 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.322 3.761 -1.276 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.570 0.961 -2.472 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.231 1.422 -0.916 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.518 3.289 -2.219 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.077 2.409 -3.669 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.578 1.947 -0.409 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.777 0.764 -0.939 1.00 18.16 H new ATOM 639 N GLN A 41 -8.467 2.757 -1.103 1.00 6.52 N ATOM 640 CA GLN A 41 -7.344 2.363 -0.247 1.00 3.87 C ATOM 641 C GLN A 41 -6.670 3.565 0.405 1.00 4.79 C ATOM 642 O GLN A 41 -6.033 4.356 -0.253 1.00 6.34 O ATOM 643 CB GLN A 41 -6.289 1.643 -1.126 1.00 4.20 C ATOM 644 CG GLN A 41 -6.908 0.371 -1.832 1.00 3.20 C ATOM 645 CD GLN A 41 -5.840 -0.319 -2.659 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.657 -0.358 -2.193 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.170 -0.703 -3.864 1.00 7.13 N ATOM 0 H GLN A 41 -8.190 3.234 -1.961 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.732 1.717 0.541 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.908 2.332 -1.880 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.441 1.344 -0.510 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.304 -0.316 -1.084 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.742 0.665 -2.469 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.141 -0.643 -4.170 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.456 -1.063 -4.498 1.00 7.13 H new ATOM 656 N ARG A 42 -6.659 3.593 1.730 1.00 5.73 N ATOM 657 CA ARG A 42 -5.714 4.386 2.434 1.00 6.97 C ATOM 658 C ARG A 42 -4.586 3.463 2.966 1.00 7.15 C ATOM 659 O ARG A 42 -4.795 2.579 3.752 1.00 7.33 O ATOM 660 CB ARG A 42 -6.385 5.065 3.642 1.00 13.23 C ATOM 661 CG ARG A 42 -7.413 6.204 3.362 1.00 21.27 C ATOM 662 CD ARG A 42 -7.766 6.998 4.625 1.00 26.14 C ATOM 663 NE ARG A 42 -8.700 8.139 4.267 1.00 32.26 N ATOM 664 CZ ARG A 42 -10.053 8.095 4.248 1.00 34.32 C ATOM 665 NH1 ARG A 42 -10.769 7.250 4.916 1.00 35.30 N ATOM 666 NH2 ARG A 42 -10.641 8.979 3.476 1.00 36.39 N ATOM 0 H ARG A 42 -7.303 3.068 2.322 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.315 5.145 1.761 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.891 4.293 4.221 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.598 5.474 4.276 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -7.004 6.882 2.613 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -8.322 5.774 2.941 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.239 6.344 5.357 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.859 7.389 5.086 1.00 26.14 H new ATOM 0 HE ARG A 42 -8.266 9.027 4.016 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -10.316 6.554 5.509 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -11.786 7.279 4.850 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -10.080 9.641 2.940 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -11.659 9.004 3.413 1.00 36.39 H new ATOM 680 N LEU A 43 -3.307 3.660 2.464 1.00 4.65 N ATOM 681 CA LEU A 43 -2.202 2.883 2.935 1.00 3.51 C ATOM 682 C LEU A 43 -1.387 3.668 4.037 1.00 5.56 C ATOM 683 O LEU A 43 -1.221 4.857 3.969 1.00 4.19 O ATOM 684 CB LEU A 43 -1.368 2.536 1.738 1.00 3.74 C ATOM 685 CG LEU A 43 -2.085 1.748 0.577 1.00 6.32 C ATOM 686 CD1 LEU A 43 -1.082 1.337 -0.563 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.830 0.504 1.052 1.00 6.41 C ATOM 0 H LEU A 43 -3.070 4.348 1.749 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.541 1.968 3.421 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.967 3.461 1.324 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.518 1.943 2.076 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.821 2.450 0.183 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.619 0.796 -1.342 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.629 2.232 -0.989 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -0.303 0.698 -0.149 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -3.299 0.013 0.199 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -2.128 -0.182 1.525 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.597 0.792 1.771 1.00 6.41 H new ATOM 699 N ILE A 44 -0.920 2.892 5.083 1.00 4.58 N ATOM 700 CA ILE A 44 -0.228 3.348 6.284 1.00 5.55 C ATOM 701 C ILE A 44 1.006 2.534 6.599 1.00 5.46 C ATOM 702 O ILE A 44 0.946 1.323 6.638 1.00 6.04 O ATOM 703 CB ILE A 44 -1.161 3.404 7.571 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.534 4.057 7.211 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.460 4.228 8.702 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.529 4.278 8.384 1.00 13.90 C ATOM 0 H ILE A 44 -1.039 1.879 5.079 1.00 4.58 H new ATOM 0 HA ILE A 44 0.077 4.366 6.041 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.335 2.388 7.925 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.340 5.022 6.743 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.023 3.432 6.463 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.105 4.262 9.580 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.486 3.754 8.964 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.272 5.242 8.350 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.442 4.737 8.005 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.768 3.319 8.844 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.075 4.933 9.127 1.00 13.90 H new ATOM 718 N PHE A 45 2.184 3.178 6.778 1.00 6.75 N ATOM 719 CA PHE A 45 3.388 2.560 7.167 1.00 4.70 C ATOM 720 C PHE A 45 4.152 3.418 8.168 1.00 6.34 C ATOM 721 O PHE A 45 4.289 4.640 8.022 1.00 5.45 O ATOM 722 CB PHE A 45 4.225 2.253 5.896 1.00 5.51 C ATOM 723 CG PHE A 45 5.548 1.640 6.201 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.601 0.264 6.376 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.685 2.415 6.290 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.865 -0.351 6.582 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.964 1.819 6.510 1.00 6.64 C ATOM 728 CZ PHE A 45 8.042 0.415 6.641 1.00 6.84 C ATOM 0 H PHE A 45 2.282 4.184 6.639 1.00 6.75 H new ATOM 0 HA PHE A 45 3.172 1.622 7.678 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.660 1.581 5.250 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.379 3.177 5.338 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.698 -0.328 6.356 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.607 3.488 6.192 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.922 -1.424 6.695 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.853 2.429 6.575 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.998 -0.066 6.785 1.00 6.84 H new ATOM 738 N ALA A 46 4.616 2.747 9.304 1.00 6.53 N ATOM 739 CA ALA A 46 5.328 3.394 10.430 1.00 7.15 C ATOM 740 C ALA A 46 4.492 4.498 11.060 1.00 9.00 C ATOM 741 O ALA A 46 5.068 5.529 11.440 1.00 11.15 O ATOM 742 CB ALA A 46 6.663 3.902 9.948 1.00 8.99 C ATOM 0 H ALA A 46 4.492 1.743 9.435 1.00 6.53 H new ATOM 0 HA ALA A 46 5.498 2.657 11.215 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.191 4.379 10.774 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.256 3.068 9.572 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.509 4.627 9.149 1.00 8.99 H new ATOM 748 N GLY A 47 3.163 4.346 11.237 1.00 9.35 N ATOM 749 CA GLY A 47 2.296 5.300 11.825 1.00 11.68 C ATOM 750 C GLY A 47 1.891 6.396 10.940 1.00 11.14 C ATOM 751 O GLY A 47 1.153 7.297 11.342 1.00 13.93 O ATOM 0 H GLY A 47 2.674 3.499 10.947 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.401 4.787 12.177 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.786 5.723 12.702 1.00 11.68 H new ATOM 755 N LYS A 48 2.346 6.339 9.689 1.00 10.47 N ATOM 756 CA LYS A 48 2.138 7.471 8.731 1.00 8.82 C ATOM 757 C LYS A 48 1.544 6.950 7.412 1.00 7.68 C ATOM 758 O LYS A 48 1.897 5.950 6.824 1.00 6.47 O ATOM 759 CB LYS A 48 3.449 8.175 8.345 1.00 9.74 C ATOM 760 CG LYS A 48 4.127 8.899 9.537 1.00 14.14 C ATOM 761 CD LYS A 48 5.355 9.763 9.183 1.00 16.32 C ATOM 762 CE LYS A 48 6.584 9.061 8.592 1.00 20.04 C ATOM 763 NZ LYS A 48 7.609 10.001 8.186 1.00 23.92 N ATOM 0 H LYS A 48 2.855 5.544 9.302 1.00 10.47 H new ATOM 0 HA LYS A 48 1.476 8.168 9.244 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.141 7.440 7.933 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.246 8.899 7.556 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.386 9.535 10.021 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.431 8.150 10.268 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.033 10.526 8.474 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.670 10.282 10.088 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.997 8.372 9.329 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.281 8.463 7.732 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.420 9.482 7.793 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.225 10.642 7.463 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.919 10.554 9.010 1.00 23.92 H new ATOM 777 N GLN A 49 0.486 7.676 6.970 1.00 8.89 N ATOM 778 CA GLN A 49 -0.340 7.500 5.755 1.00 7.18 C ATOM 779 C GLN A 49 0.531 7.798 4.453 1.00 8.23 C ATOM 780 O GLN A 49 1.326 8.751 4.453 1.00 9.70 O ATOM 781 CB GLN A 49 -1.663 8.297 5.852 1.00 11.67 C ATOM 782 CG GLN A 49 -2.795 7.717 4.993 1.00 15.82 C ATOM 783 CD GLN A 49 -4.155 8.453 5.101 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.917 8.732 4.175 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.551 8.947 6.289 1.00 20.67 N ATOM 0 H GLN A 49 0.161 8.477 7.511 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.656 6.460 5.670 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.986 8.324 6.893 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.479 9.328 5.548 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.478 7.726 3.950 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.942 6.674 5.272 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.992 8.775 7.125 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.410 9.493 6.353 1.00 20.67 H new ATOM 794 N LEU A 50 0.536 6.844 3.482 1.00 6.51 N ATOM 795 CA LEU A 50 1.293 6.902 2.222 1.00 7.41 C ATOM 796 C LEU A 50 0.565 7.731 1.155 1.00 8.27 C ATOM 797 O LEU A 50 -0.676 7.755 1.051 1.00 8.34 O ATOM 798 CB LEU A 50 1.745 5.413 1.754 1.00 7.13 C ATOM 799 CG LEU A 50 2.515 4.591 2.821 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.686 3.194 2.357 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.866 5.168 3.104 1.00 9.11 C ATOM 0 H LEU A 50 -0.010 5.987 3.568 1.00 6.51 H new ATOM 0 HA LEU A 50 2.223 7.446 2.388 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.855 4.856 1.462 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.371 5.503 0.866 1.00 7.13 H new ATOM 0 HG LEU A 50 1.926 4.622 3.737 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.227 2.624 3.112 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.707 2.742 2.194 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.249 3.187 1.424 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.370 4.562 3.856 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.457 5.176 2.188 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.756 6.187 3.474 1.00 9.11 H new ATOM 813 N GLU A 51 1.314 8.409 0.295 1.00 9.43 N ATOM 814 CA GLU A 51 0.823 9.250 -0.814 1.00 11.90 C ATOM 815 C GLU A 51 1.225 8.896 -2.268 1.00 11.49 C ATOM 816 O GLU A 51 2.306 8.467 -2.460 1.00 9.88 O ATOM 817 CB GLU A 51 1.271 10.692 -0.541 1.00 16.56 C ATOM 818 CG GLU A 51 0.808 11.202 0.804 1.00 26.06 C ATOM 819 CD GLU A 51 1.055 12.684 0.866 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.557 13.483 0.012 1.00 33.44 O ATOM 821 OE2 GLU A 51 1.770 13.139 1.784 1.00 32.13 O ATOM 0 H GLU A 51 2.333 8.393 0.346 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.253 9.078 -0.803 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.359 10.746 -0.591 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.884 11.343 -1.325 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.252 10.989 0.945 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.345 10.695 1.606 1.00 26.06 H new ATOM 828 N ASP A 52 0.313 8.979 -3.249 1.00 12.71 N ATOM 829 CA ASP A 52 0.352 8.369 -4.562 1.00 16.56 C ATOM 830 C ASP A 52 1.581 8.563 -5.385 1.00 15.83 C ATOM 831 O ASP A 52 2.167 7.616 -5.848 1.00 17.21 O ATOM 832 CB ASP A 52 -0.947 8.831 -5.244 1.00 21.05 C ATOM 833 CG ASP A 52 -2.141 8.509 -4.370 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.602 7.377 -4.382 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.611 9.463 -3.674 1.00 28.37 O ATOM 0 H ASP A 52 -0.539 9.525 -3.120 1.00 12.71 H new ATOM 0 HA ASP A 52 0.412 7.287 -4.450 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.905 9.904 -5.434 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.053 8.340 -6.211 1.00 21.05 H new ATOM 840 N GLY A 53 2.076 9.823 -5.498 1.00 15.00 N ATOM 841 CA GLY A 53 3.236 10.071 -6.258 1.00 11.77 C ATOM 842 C GLY A 53 4.580 9.790 -5.598 1.00 11.10 C ATOM 843 O GLY A 53 5.667 9.976 -6.214 1.00 11.25 O ATOM 0 H GLY A 53 1.664 10.647 -5.061 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.176 9.474 -7.168 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.222 11.118 -6.562 1.00 11.77 H new ATOM 847 N ARG A 54 4.588 9.240 -4.437 1.00 8.53 N ATOM 848 CA ARG A 54 5.787 8.942 -3.658 1.00 9.05 C ATOM 849 C ARG A 54 6.192 7.488 -3.861 1.00 8.96 C ATOM 850 O ARG A 54 5.451 6.652 -4.341 1.00 11.60 O ATOM 851 CB ARG A 54 5.586 9.135 -2.106 1.00 7.97 C ATOM 852 CG ARG A 54 5.079 10.582 -1.807 1.00 9.62 C ATOM 853 CD ARG A 54 6.100 11.714 -2.157 1.00 12.20 C ATOM 854 NE ARG A 54 6.138 12.667 -1.027 1.00 18.23 N ATOM 855 CZ ARG A 54 5.223 13.647 -0.855 1.00 22.08 C ATOM 856 NH1 ARG A 54 4.188 13.807 -1.680 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.348 14.429 0.189 1.00 23.38 N ATOM 0 H ARG A 54 3.729 8.963 -3.961 1.00 8.53 H new ATOM 0 HA ARG A 54 6.546 9.640 -4.011 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.869 8.405 -1.731 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.526 8.956 -1.584 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.160 10.754 -2.367 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.826 10.653 -0.749 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.090 11.292 -2.332 1.00 12.20 H new ATOM 0 HD3 ARG A 54 5.804 12.223 -3.074 1.00 12.20 H new ATOM 0 HE ARG A 54 6.891 12.581 -0.344 1.00 18.23 H new ATOM 0 HH11 ARG A 54 4.066 13.178 -2.474 1.00 25.50 H new ATOM 0 HH12 ARG A 54 3.518 14.559 -1.518 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.119 14.288 0.842 1.00 23.38 H new ATOM 0 HH22 ARG A 54 4.675 15.178 0.348 1.00 23.38 H new ATOM 871 N THR A 55 7.443 7.134 -3.494 1.00 9.05 N ATOM 872 CA THR A 55 8.070 5.843 -3.676 1.00 9.03 C ATOM 873 C THR A 55 8.232 5.155 -2.364 1.00 8.15 C ATOM 874 O THR A 55 8.426 5.752 -1.308 1.00 5.91 O ATOM 875 CB THR A 55 9.368 5.832 -4.472 1.00 11.15 C ATOM 876 OG1 THR A 55 10.460 6.513 -3.847 1.00 11.95 O ATOM 877 CG2 THR A 55 9.184 6.470 -5.859 1.00 11.71 C ATOM 0 H THR A 55 8.067 7.798 -3.035 1.00 9.05 H new ATOM 0 HA THR A 55 7.378 5.288 -4.310 1.00 9.03 H new ATOM 0 HB THR A 55 9.614 4.772 -4.540 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.118 7.268 -3.324 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.130 6.445 -6.399 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.432 5.914 -6.418 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.859 7.504 -5.744 1.00 11.71 H new ATOM 885 N LEU A 56 8.330 3.841 -2.406 1.00 6.91 N ATOM 886 CA LEU A 56 8.679 2.893 -1.412 1.00 8.29 C ATOM 887 C LEU A 56 10.065 3.096 -0.831 1.00 8.05 C ATOM 888 O LEU A 56 10.304 2.971 0.362 1.00 10.17 O ATOM 889 CB LEU A 56 8.621 1.382 -1.813 1.00 6.60 C ATOM 890 CG LEU A 56 7.187 0.908 -2.151 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.156 -0.556 -2.680 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.191 1.143 -1.002 1.00 8.64 C ATOM 0 H LEU A 56 8.131 3.361 -3.284 1.00 6.91 H new ATOM 0 HA LEU A 56 7.888 3.098 -0.691 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.267 1.214 -2.675 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.016 0.778 -0.996 1.00 6.60 H new ATOM 0 HG LEU A 56 6.847 1.540 -2.972 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.128 -0.841 -2.903 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.757 -0.628 -3.587 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.562 -1.226 -1.922 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.203 0.790 -1.299 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.520 0.597 -0.118 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.143 2.208 -0.774 1.00 8.64 H new ATOM 904 N SER A 57 11.051 3.469 -1.646 1.00 8.92 N ATOM 905 CA SER A 57 12.320 3.992 -1.186 1.00 9.00 C ATOM 906 C SER A 57 12.229 5.282 -0.326 1.00 9.44 C ATOM 907 O SER A 57 12.943 5.369 0.693 1.00 10.91 O ATOM 908 CB SER A 57 13.423 4.138 -2.250 1.00 10.32 C ATOM 909 OG SER A 57 12.891 4.900 -3.370 1.00 13.59 O ATOM 0 H SER A 57 10.981 3.412 -2.662 1.00 8.92 H new ATOM 0 HA SER A 57 12.635 3.180 -0.531 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.291 4.643 -1.827 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.757 3.156 -2.585 1.00 10.32 H new ATOM 0 HG SER A 57 12.032 5.298 -3.116 1.00 13.59 H new ATOM 915 N ASP A 58 11.322 6.244 -0.636 1.00 9.11 N ATOM 916 CA ASP A 58 11.226 7.408 0.233 1.00 7.91 C ATOM 917 C ASP A 58 10.832 7.137 1.664 1.00 9.12 C ATOM 918 O ASP A 58 11.384 7.729 2.583 1.00 8.61 O ATOM 919 CB ASP A 58 10.198 8.438 -0.283 1.00 8.41 C ATOM 920 CG ASP A 58 10.716 8.955 -1.616 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.832 9.523 -1.707 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.928 8.729 -2.607 1.00 11.70 O ATOM 0 H ASP A 58 10.689 6.229 -1.435 1.00 9.11 H new ATOM 0 HA ASP A 58 12.251 7.779 0.212 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.218 7.977 -0.403 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.081 9.256 0.428 1.00 8.41 H new ATOM 927 N TYR A 59 9.900 6.174 1.853 1.00 7.97 N ATOM 928 CA TYR A 59 9.376 5.774 3.132 1.00 8.45 C ATOM 929 C TYR A 59 10.125 4.629 3.749 1.00 10.98 C ATOM 930 O TYR A 59 9.684 4.099 4.786 1.00 12.95 O ATOM 931 CB TYR A 59 7.924 5.283 2.997 1.00 7.94 C ATOM 932 CG TYR A 59 7.084 6.404 2.529 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.962 7.572 3.255 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.387 6.254 1.365 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.051 8.571 2.944 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.565 7.250 0.889 1.00 6.52 C ATOM 937 CZ TYR A 59 5.345 8.391 1.746 1.00 6.76 C ATOM 938 OH TYR A 59 4.230 9.179 1.460 1.00 7.63 O ATOM 0 H TYR A 59 9.494 5.651 1.078 1.00 7.97 H new ATOM 0 HA TYR A 59 9.465 6.663 3.757 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.870 4.452 2.294 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.560 4.913 3.956 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.608 7.715 4.108 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.483 5.335 0.806 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.896 9.429 3.581 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.104 7.181 -0.085 1.00 6.52 H new ATOM 0 HH TYR A 59 4.494 10.123 1.437 1.00 7.63 H new ATOM 948 N ASN A 60 11.350 4.259 3.262 1.00 12.38 N ATOM 949 CA ASN A 60 12.163 3.196 3.792 1.00 13.94 C ATOM 950 C ASN A 60 11.499 1.830 3.825 1.00 14.16 C ATOM 951 O ASN A 60 11.607 1.034 4.763 1.00 14.26 O ATOM 952 CB ASN A 60 12.897 3.540 5.146 1.00 19.23 C ATOM 953 CG ASN A 60 13.664 4.887 5.083 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.300 5.894 5.669 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.758 4.880 4.246 1.00 24.09 N ATOM 0 H ASN A 60 11.782 4.727 2.465 1.00 12.38 H new ATOM 0 HA ASN A 60 12.950 3.112 3.042 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.164 3.581 5.952 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.595 2.739 5.390 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.293 5.736 4.099 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.033 4.019 3.773 1.00 24.09 H new ATOM 962 N ILE A 61 10.764 1.499 2.757 1.00 11.08 N ATOM 963 CA ILE A 61 9.969 0.285 2.697 1.00 11.78 C ATOM 964 C ILE A 61 10.863 -0.835 2.187 1.00 13.74 C ATOM 965 O ILE A 61 11.053 -0.911 0.940 1.00 14.60 O ATOM 966 CB ILE A 61 8.598 0.435 2.089 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.730 1.296 2.992 1.00 11.56 C ATOM 968 CG2 ILE A 61 7.917 -0.949 1.957 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.586 2.057 2.220 1.00 11.42 C ATOM 0 H ILE A 61 10.709 2.071 1.914 1.00 11.08 H new ATOM 0 HA ILE A 61 9.645 -0.001 3.698 1.00 11.78 H new ATOM 0 HB ILE A 61 8.707 0.895 1.107 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.283 0.667 3.761 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.360 2.024 3.503 1.00 11.56 H new ATOM 0 HG21 ILE A 61 6.927 -0.827 1.517 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.522 -1.593 1.318 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.822 -1.403 2.943 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.005 2.652 2.925 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.027 2.712 1.469 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.933 1.334 1.732 1.00 11.42 H new ATOM 981 N GLN A 62 11.499 -1.566 3.063 1.00 13.97 N ATOM 982 CA GLN A 62 12.340 -2.652 2.657 1.00 15.52 C ATOM 983 C GLN A 62 11.550 -3.929 2.265 1.00 13.94 C ATOM 984 O GLN A 62 10.336 -4.087 2.449 1.00 12.15 O ATOM 985 CB GLN A 62 13.437 -2.930 3.724 1.00 19.53 C ATOM 986 CG GLN A 62 14.422 -1.738 3.944 1.00 26.38 C ATOM 987 CD GLN A 62 15.442 -2.137 5.004 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.432 -2.781 4.698 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.118 -1.873 6.278 1.00 32.71 N ATOM 0 H GLN A 62 11.447 -1.424 4.072 1.00 13.97 H new ATOM 0 HA GLN A 62 12.840 -2.341 1.740 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.955 -3.170 4.672 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.007 -3.809 3.424 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.926 -1.487 3.011 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.876 -0.850 4.261 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.281 -1.330 6.489 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.709 -2.215 7.036 1.00 32.71 H new ATOM 998 N LYS A 63 12.305 -4.937 1.815 1.00 11.73 N ATOM 999 CA LYS A 63 11.811 -6.264 1.522 1.00 11.97 C ATOM 1000 C LYS A 63 11.265 -6.997 2.742 1.00 10.41 C ATOM 1001 O LYS A 63 11.831 -6.897 3.768 1.00 9.59 O ATOM 1002 CB LYS A 63 12.907 -7.256 0.895 1.00 13.73 C ATOM 1003 CG LYS A 63 14.144 -7.536 1.747 1.00 16.98 C ATOM 1004 CD LYS A 63 15.060 -8.554 1.052 1.00 20.19 C ATOM 1005 CE LYS A 63 16.436 -8.599 1.688 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.376 -8.794 3.145 1.00 25.97 N ATOM 0 H LYS A 63 13.305 -4.837 1.643 1.00 11.73 H new ATOM 0 HA LYS A 63 11.024 -6.050 0.798 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.421 -8.207 0.678 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.236 -6.841 -0.058 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.689 -6.608 1.922 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.842 -7.917 2.722 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.605 -9.544 1.099 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.155 -8.297 -0.003 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.014 -9.407 1.240 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.964 -7.671 1.470 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.331 -8.987 3.509 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.001 -7.935 3.595 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 15.754 -9.599 3.362 1.00 25.97 H new ATOM 1020 N GLU A 64 10.089 -7.649 2.598 1.00 10.04 N ATOM 1021 CA GLU A 64 9.381 -8.371 3.607 1.00 10.94 C ATOM 1022 C GLU A 64 8.698 -7.505 4.637 1.00 9.74 C ATOM 1023 O GLU A 64 8.266 -7.978 5.693 1.00 9.42 O ATOM 1024 CB GLU A 64 10.219 -9.415 4.243 1.00 18.31 C ATOM 1025 CG GLU A 64 10.690 -10.626 3.400 1.00 24.16 C ATOM 1026 CD GLU A 64 11.489 -11.726 4.124 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.241 -12.002 5.325 1.00 31.72 O ATOM 1028 OE2 GLU A 64 12.403 -12.281 3.480 1.00 32.61 O ATOM 0 H GLU A 64 9.601 -7.668 1.703 1.00 10.04 H new ATOM 0 HA GLU A 64 8.574 -8.868 3.069 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.109 -8.925 4.638 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.664 -9.806 5.096 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.810 -11.088 2.953 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.302 -10.249 2.581 1.00 24.16 H new ATOM 1035 N SER A 65 8.665 -6.159 4.387 1.00 6.85 N ATOM 1036 CA SER A 65 8.000 -5.146 5.231 1.00 6.90 C ATOM 1037 C SER A 65 6.520 -5.394 5.338 1.00 4.72 C ATOM 1038 O SER A 65 5.902 -5.696 4.335 1.00 3.91 O ATOM 1039 CB SER A 65 8.104 -3.686 4.803 1.00 7.28 C ATOM 1040 OG SER A 65 9.459 -3.271 4.943 1.00 10.56 O ATOM 0 H SER A 65 9.116 -5.751 3.568 1.00 6.85 H new ATOM 0 HA SER A 65 8.554 -5.273 6.161 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.777 -3.570 3.770 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.452 -3.064 5.416 1.00 7.28 H new ATOM 0 HG SER A 65 9.961 -3.515 4.137 1.00 10.56 H new ATOM 1046 N THR A 66 5.907 -5.202 6.516 1.00 4.48 N ATOM 1047 CA THR A 66 4.441 -5.095 6.743 1.00 3.80 C ATOM 1048 C THR A 66 4.025 -3.691 6.400 1.00 4.60 C ATOM 1049 O THR A 66 4.746 -2.789 6.778 1.00 5.33 O ATOM 1050 CB THR A 66 4.034 -5.375 8.179 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.650 -6.580 8.551 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.577 -5.635 8.169 1.00 3.40 C ATOM 0 H THR A 66 6.437 -5.112 7.383 1.00 4.48 H new ATOM 0 HA THR A 66 3.953 -5.844 6.119 1.00 3.80 H new ATOM 0 HB THR A 66 4.302 -4.554 8.843 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.413 -6.797 9.477 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.237 -5.842 9.184 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.054 -4.760 7.783 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.365 -6.494 7.533 1.00 3.40 H new ATOM 1060 N LEU A 67 2.988 -3.548 5.526 1.00 4.17 N ATOM 1061 CA LEU A 67 2.441 -2.225 5.196 1.00 3.85 C ATOM 1062 C LEU A 67 0.962 -2.453 5.527 1.00 3.80 C ATOM 1063 O LEU A 67 0.415 -3.568 5.413 1.00 5.54 O ATOM 1064 CB LEU A 67 2.530 -1.758 3.781 1.00 7.18 C ATOM 1065 CG LEU A 67 3.848 -1.571 3.224 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.664 -2.839 2.852 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.739 -0.620 1.967 1.00 11.66 C ATOM 0 H LEU A 67 2.530 -4.326 5.051 1.00 4.17 H new ATOM 0 HA LEU A 67 2.999 -1.454 5.727 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.999 -2.476 3.156 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.995 -0.811 3.705 1.00 7.18 H new ATOM 0 HG LEU A 67 4.424 -1.137 4.042 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.631 -2.543 2.446 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.815 -3.449 3.743 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.119 -3.416 2.105 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.729 -0.471 1.537 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.085 -1.074 1.223 1.00 11.66 H new ATOM 0 HD23 LEU A 67 3.328 0.342 2.273 1.00 11.66 H new ATOM 1079 N HIS A 68 0.194 -1.461 5.986 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.175 -1.560 6.405 1.00 4.17 C ATOM 1081 C HIS A 68 -2.094 -1.028 5.337 1.00 5.32 C ATOM 1082 O HIS A 68 -1.808 -0.088 4.550 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.421 -0.921 7.707 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.374 -1.297 8.701 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.785 -0.564 8.979 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.223 -2.484 9.490 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.544 -1.325 9.757 1.00 14.75 C ATOM 1088 NE2 HIS A 68 1.008 -2.472 10.082 1.00 16.30 N ATOM 0 H HIS A 68 0.552 -0.510 6.074 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.393 -2.618 6.548 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.438 0.162 7.586 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.402 -1.216 8.080 1.00 5.57 H new ATOM 0 HD1 HIS A 68 1.004 0.375 8.647 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -0.963 -3.263 9.599 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.524 -1.022 10.094 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.329 -1.621 5.310 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.314 -1.247 4.321 1.00 3.97 C ATOM 1098 C LEU A 69 -5.620 -0.964 5.092 1.00 5.07 C ATOM 1099 O LEU A 69 -6.095 -1.816 5.857 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.399 -2.280 3.268 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.646 -2.300 2.316 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -6.043 -0.950 1.630 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.535 -3.434 1.252 1.00 9.96 C ATOM 0 H LEU A 69 -3.633 -2.344 5.962 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.054 -0.343 3.771 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.511 -2.186 2.643 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.344 -3.253 3.757 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.467 -2.498 3.005 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.919 -1.106 1.001 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -6.272 -0.207 2.394 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -5.214 -0.596 1.017 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.416 -3.418 0.610 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.642 -3.279 0.647 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.470 -4.399 1.754 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.123 0.317 4.979 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.272 0.878 5.642 1.00 6.26 C ATOM 1117 C VAL A 70 -8.211 1.287 4.585 1.00 9.22 C ATOM 1118 O VAL A 70 -7.793 1.800 3.539 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.847 2.035 6.508 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.044 2.513 7.315 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.773 1.518 7.490 1.00 8.54 C ATOM 0 H VAL A 70 -5.675 1.000 4.369 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.756 0.159 6.303 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.460 2.850 5.896 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.747 3.351 7.946 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.836 2.832 6.637 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.409 1.699 7.942 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.444 2.335 8.133 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.194 0.721 8.103 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.922 1.133 6.929 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.516 1.009 4.779 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.551 1.131 3.818 1.00 16.06 C ATOM 1133 C LEU A 71 -11.087 2.553 3.768 1.00 18.09 C ATOM 1134 O LEU A 71 -11.226 3.323 4.772 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.698 0.059 4.074 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.280 -1.330 3.463 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.381 -1.327 1.891 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.919 -1.882 3.863 1.00 19.57 C ATOM 0 H LEU A 71 -9.863 0.675 5.678 1.00 12.71 H new ATOM 0 HA LEU A 71 -10.132 0.917 2.835 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.879 -0.044 5.144 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.631 0.398 3.624 1.00 17.10 H new ATOM 0 HG LEU A 71 -12.010 -2.004 3.911 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.085 -2.303 1.506 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.408 -1.116 1.593 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -10.720 -0.561 1.485 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.757 -2.842 3.372 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.139 -1.183 3.559 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.884 -2.017 4.944 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.496 3.031 2.589 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.976 4.391 2.335 1.00 25.83 C ATOM 1152 C ARG A 72 -13.307 4.241 1.703 1.00 27.74 C ATOM 1153 O ARG A 72 -13.564 3.328 0.939 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.975 5.220 1.417 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.371 6.621 0.966 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.156 7.393 0.481 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.634 8.802 0.174 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.881 9.597 -0.582 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -8.676 9.170 -0.961 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -10.297 10.800 -1.032 1.00 35.02 N ATOM 0 H ARG A 72 -11.501 2.454 1.748 1.00 21.47 H new ATOM 0 HA ARG A 72 -12.041 4.960 3.263 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.029 5.302 1.953 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.784 4.628 0.522 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.109 6.556 0.167 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.841 7.155 1.792 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.375 7.405 1.242 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.729 6.926 -0.407 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.524 9.136 0.544 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -8.347 8.249 -0.671 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -8.083 9.764 -1.541 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -11.229 11.139 -0.795 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -9.679 11.370 -1.609 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.140 5.251 1.994 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.445 5.452 1.392 1.00 30.76 C ATOM 1176 C LEU A 73 -15.579 6.850 0.882 1.00 32.18 C ATOM 1177 O LEU A 73 -14.837 7.747 1.337 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.567 5.139 2.457 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.659 3.686 2.873 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.498 3.518 4.122 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -17.305 2.827 1.750 1.00 29.11 C ATOM 0 H LEU A 73 -13.906 5.969 2.680 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.557 4.775 0.545 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.386 5.746 3.344 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.530 5.448 2.051 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.639 3.354 3.066 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -17.542 2.463 4.391 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -17.050 4.083 4.940 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.506 3.887 3.935 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -17.360 1.787 2.073 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -18.309 3.196 1.542 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.699 2.895 0.846 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.537 7.111 -0.031 1.00 33.82 N ATOM 1194 CA ARG A 74 -16.703 8.443 -0.511 1.00 35.33 C ATOM 1195 C ARG A 74 -16.859 9.618 0.411 1.00 36.22 C ATOM 1196 O ARG A 74 -16.236 10.638 0.245 1.00 36.70 O ATOM 1197 CB ARG A 74 -17.817 8.495 -1.605 1.00 36.91 C ATOM 1198 CG ARG A 74 -17.447 7.790 -2.876 1.00 38.62 C ATOM 1199 CD ARG A 74 -16.097 8.266 -3.550 1.00 39.75 C ATOM 1200 NE ARG A 74 -16.062 7.852 -5.014 1.00 41.13 N ATOM 1201 CZ ARG A 74 -15.015 7.643 -5.767 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -13.799 7.829 -5.285 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -15.214 7.212 -7.024 1.00 41.93 N ATOM 0 H ARG A 74 -17.176 6.420 -0.424 1.00 33.82 H new ATOM 0 HA ARG A 74 -15.689 8.615 -0.873 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -18.728 8.050 -1.205 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -18.044 9.537 -1.831 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -17.373 6.722 -2.671 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -18.257 7.922 -3.593 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -16.005 9.349 -3.469 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -15.247 7.833 -3.022 1.00 39.75 H new ATOM 0 HE ARG A 74 -16.968 7.721 -5.463 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -13.674 8.137 -4.321 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -12.985 7.664 -5.877 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -16.162 7.057 -7.366 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -14.417 7.040 -7.636 1.00 41.93 H new ATOM 1217 N GLY A 75 -17.701 9.449 1.415 1.00 36.31 N ATOM 1218 CA GLY A 75 -17.875 10.468 2.460 1.00 36.07 C ATOM 1219 C GLY A 75 -16.949 10.365 3.582 1.00 36.16 C ATOM 1220 O GLY A 75 -16.884 11.217 4.512 1.00 36.26 O ATOM 0 H GLY A 75 -18.280 8.618 1.538 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -17.765 11.453 2.007 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -18.894 10.404 2.842 1.00 36.07 H new ATOM 1224 N GLY A 76 -16.126 9.284 3.690 1.00 36.05 N ATOM 1225 CA GLY A 76 -15.310 8.928 4.807 1.00 36.19 C ATOM 1226 C GLY A 76 -13.825 8.605 4.420 1.00 36.20 C ATOM 1227 O GLY A 76 -13.443 7.411 4.370 1.00 0.00 O ATOM 1228 OXT GLY A 76 -13.097 9.527 4.051 1.00 0.00 O ATOM 0 H GLY A 76 -16.034 8.614 2.926 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -15.319 9.745 5.529 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -15.745 8.060 5.302 1.00 36.19 H new TER 1232 GLY A 76