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 -45:sc= 1.3 USER MOD Set 1.2: A 57 SER OG : rot -22:sc= 0.0258 USER MOD Set 2.1: A 22 THR OG1 : rot 180:sc=-0.00659 USER MOD Set 2.2: A 25 ASN : amide:sc= 1.22 K(o=1.2,f=-1.2) USER MOD Single : A 1 MET CE :methyl -167:sc= -0.0256 (180deg=-0.0872) USER MOD Single : A 1 MET N :NH3+ 157:sc= 1.24 (180deg=0.837) USER MOD Single : A 2 GLN : amide:sc=-0.00923 X(o=-0.0092,f=-0.055) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 50:sc= 1.18 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0827 USER MOD Single : A 11 LYS NZ :NH3+ 141:sc= 0.95 (180deg=-0.26!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0186 USER MOD Single : A 27 LYS NZ :NH3+ -176:sc= 1.82 (180deg=1.71) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.25 K(o=-0.25,f=-2.1!) USER MOD Single : A 33 LYS NZ :NH3+ -167:sc= -0.0203 (180deg=-0.237) USER MOD Single : A 40 GLN : amide:sc= -0.0859 X(o=-0.086,f=0) USER MOD Single : A 41 GLN : amide:sc= 1.43 K(o=1.4,f=-6.1!) USER MOD Single : A 48 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.111) USER MOD Single : A 49 GLN : amide:sc= 0.414 K(o=0.41,f=-6.1!) USER MOD Single : A 59 TYR OH : rot 50:sc= 0.384 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+ -148:sc= 1.28 (180deg=0.204) USER MOD Single : A 65 SER OG : rot -114:sc= 0.0278 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc=-0.00538 X(o=-0.0054,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.687 -6.478 -4.193 1.00 9.67 N ATOM 2 CA MET A 1 11.546 -7.237 -2.930 1.00 10.38 C ATOM 3 C MET A 1 10.101 -7.724 -2.779 1.00 9.62 C ATOM 4 O MET A 1 9.253 -7.340 -3.571 1.00 9.62 O ATOM 5 CB MET A 1 11.981 -6.387 -1.704 1.00 13.77 C ATOM 6 CG MET A 1 11.126 -5.126 -1.503 1.00 16.29 C ATOM 7 SD MET A 1 11.933 -3.800 -0.553 1.00 17.17 S ATOM 8 CE MET A 1 10.383 -2.714 -0.576 1.00 16.11 C ATOM 0 H1 MET A 1 12.503 -5.837 -4.124 1.00 9.67 H new ATOM 0 H2 MET A 1 11.832 -7.140 -4.982 1.00 9.67 H new ATOM 0 H3 MET A 1 10.824 -5.922 -4.362 1.00 9.67 H new ATOM 0 HA MET A 1 12.208 -8.102 -2.970 1.00 10.38 H new ATOM 0 HB2 MET A 1 11.925 -7.002 -0.806 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.024 -6.095 -1.825 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.846 -4.734 -2.481 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.203 -5.407 -0.996 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.641 -1.705 -0.254 1.00 16.11 H new ATOM 0 HE2 MET A 1 9.978 -2.679 -1.587 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.636 -3.131 0.100 1.00 16.11 H new ATOM 20 N GLN A 2 9.825 -8.531 -1.768 1.00 9.27 N ATOM 21 CA GLN A 2 8.494 -8.832 -1.228 1.00 9.07 C ATOM 22 C GLN A 2 8.160 -7.849 -0.146 1.00 8.72 C ATOM 23 O GLN A 2 8.978 -7.418 0.706 1.00 8.22 O ATOM 24 CB GLN A 2 8.546 -10.320 -0.652 1.00 14.46 C ATOM 25 CG GLN A 2 7.134 -10.832 -0.205 1.00 17.01 C ATOM 26 CD GLN A 2 7.078 -12.369 -0.186 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.153 -12.950 0.889 1.00 21.89 O ATOM 28 NE2 GLN A 2 6.858 -12.978 -1.398 1.00 19.49 N ATOM 0 H GLN A 2 10.562 -9.027 -1.267 1.00 9.27 H new ATOM 0 HA GLN A 2 7.724 -8.755 -1.996 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.949 -10.988 -1.413 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.229 -10.355 0.197 1.00 14.46 H new ATOM 0 HG2 GLN A 2 6.902 -10.445 0.787 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.373 -10.446 -0.884 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.809 -12.418 -2.249 1.00 19.49 H new ATOM 0 HE22 GLN A 2 6.743 -13.990 -1.447 1.00 19.49 H new ATOM 37 N ILE A 3 6.868 -7.407 -0.111 1.00 5.87 N ATOM 38 CA ILE A 3 6.352 -6.836 1.109 1.00 5.07 C ATOM 39 C ILE A 3 5.018 -7.560 1.373 1.00 4.01 C ATOM 40 O ILE A 3 4.363 -8.142 0.556 1.00 4.61 O ATOM 41 CB ILE A 3 6.008 -5.320 1.030 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.081 -4.994 -0.246 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.331 -4.587 0.872 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.628 -3.577 -0.280 1.00 10.83 C ATOM 0 H ILE A 3 6.212 -7.444 -0.892 1.00 5.87 H new ATOM 0 HA ILE A 3 7.121 -6.950 1.873 1.00 5.07 H new ATOM 0 HB ILE A 3 5.463 -5.014 1.923 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.635 -5.216 -1.158 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.210 -5.649 -0.234 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.148 -3.514 0.811 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.969 -4.798 1.730 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.826 -4.923 -0.039 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.007 -3.415 -1.161 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.049 -3.358 0.617 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.496 -2.919 -0.321 1.00 10.83 H new ATOM 56 N PHE A 4 4.605 -7.477 2.669 1.00 4.55 N ATOM 57 CA PHE A 4 3.377 -7.971 3.218 1.00 4.68 C ATOM 58 C PHE A 4 2.416 -6.818 3.433 1.00 5.30 C ATOM 59 O PHE A 4 2.817 -5.835 4.097 1.00 5.58 O ATOM 60 CB PHE A 4 3.550 -8.789 4.539 1.00 4.83 C ATOM 61 CG PHE A 4 4.554 -9.859 4.355 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.474 -10.863 3.354 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.591 -9.934 5.275 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.424 -11.810 3.261 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.525 -11.053 5.229 1.00 10.61 C ATOM 66 CZ PHE A 4 6.462 -11.901 4.171 1.00 8.90 C ATOM 0 H PHE A 4 5.183 -7.027 3.379 1.00 4.55 H new ATOM 0 HA PHE A 4 2.974 -8.674 2.489 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.860 -8.126 5.347 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.595 -9.224 4.832 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.644 -10.866 2.663 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.706 -9.164 6.024 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.375 -12.522 2.450 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.248 -11.203 6.017 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.227 -12.652 4.039 1.00 8.90 H new ATOM 76 N VAL A 5 1.193 -7.034 3.046 1.00 4.44 N ATOM 77 CA VAL A 5 0.102 -6.008 3.312 1.00 3.87 C ATOM 78 C VAL A 5 -0.874 -6.684 4.235 1.00 4.93 C ATOM 79 O VAL A 5 -1.475 -7.763 3.939 1.00 6.84 O ATOM 80 CB VAL A 5 -0.603 -5.422 2.032 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.699 -4.387 2.446 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.559 -4.876 1.153 1.00 9.13 C ATOM 0 H VAL A 5 0.883 -7.872 2.555 1.00 4.44 H new ATOM 0 HA VAL A 5 0.551 -5.119 3.754 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.165 -6.151 1.448 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.179 -3.989 1.552 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.445 -4.878 3.071 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.238 -3.572 3.004 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.152 -4.448 0.237 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.101 -4.107 1.703 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.239 -5.690 0.902 1.00 9.13 H new ATOM 92 N LYS A 6 -1.166 -6.102 5.387 1.00 6.04 N ATOM 93 CA LYS A 6 -2.170 -6.615 6.382 1.00 6.12 C ATOM 94 C LYS A 6 -3.215 -5.595 6.485 1.00 6.57 C ATOM 95 O LYS A 6 -2.947 -4.419 6.121 1.00 5.76 O ATOM 96 CB LYS A 6 -1.663 -6.815 7.826 1.00 7.45 C ATOM 97 CG LYS A 6 -0.491 -7.869 7.894 1.00 11.12 C ATOM 98 CD LYS A 6 0.079 -8.140 9.289 1.00 14.54 C ATOM 99 CE LYS A 6 -1.019 -8.909 10.103 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.661 -9.152 11.538 1.00 20.55 N ATOM 0 H LYS A 6 -0.716 -5.238 5.689 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.474 -7.594 6.011 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.318 -5.861 8.226 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.487 -7.146 8.458 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.850 -8.811 7.479 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.319 -7.526 7.251 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.992 -8.732 9.222 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.340 -7.205 9.785 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -1.949 -8.342 10.063 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.209 -9.868 9.620 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.435 -9.664 12.007 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.209 -9.720 11.587 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.508 -8.241 12.017 1.00 20.55 H new ATOM 114 N THR A 7 -4.439 -5.995 6.849 1.00 7.41 N ATOM 115 CA THR A 7 -5.598 -5.092 6.883 1.00 7.48 C ATOM 116 C THR A 7 -6.451 -5.558 8.080 1.00 8.75 C ATOM 117 O THR A 7 -6.231 -6.641 8.617 1.00 8.58 O ATOM 118 CB THR A 7 -6.343 -5.166 5.538 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.336 -4.130 5.462 1.00 11.78 O ATOM 120 CG2 THR A 7 -7.028 -6.501 5.253 1.00 9.17 C ATOM 0 H THR A 7 -4.655 -6.952 7.128 1.00 7.41 H new ATOM 0 HA THR A 7 -5.328 -4.044 7.014 1.00 7.48 H new ATOM 0 HB THR A 7 -5.565 -5.041 4.785 1.00 9.61 H new ATOM 0 HG1 THR A 7 -6.929 -3.269 5.692 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.525 -6.455 4.284 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.283 -7.297 5.242 1.00 9.17 H new ATOM 0 HG23 THR A 7 -7.765 -6.705 6.030 1.00 9.17 H new ATOM 128 N LEU A 8 -7.438 -4.803 8.540 1.00 9.84 N ATOM 129 CA LEU A 8 -8.139 -5.047 9.786 1.00 14.15 C ATOM 130 C LEU A 8 -8.938 -6.358 9.937 1.00 17.37 C ATOM 131 O LEU A 8 -9.231 -6.750 11.037 1.00 17.01 O ATOM 132 CB LEU A 8 -9.063 -3.828 10.070 1.00 16.63 C ATOM 133 CG LEU A 8 -8.297 -2.503 9.974 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.348 -1.417 10.200 1.00 19.31 C ATOM 135 CD2 LEU A 8 -7.206 -2.298 10.984 1.00 18.59 C ATOM 0 H LEU A 8 -7.780 -3.982 8.041 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.343 -5.176 10.519 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.889 -3.824 9.359 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.499 -3.925 11.064 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.793 -2.485 9.007 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -8.875 -0.436 10.146 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.119 -1.491 9.433 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.801 -1.548 11.183 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -6.735 -1.329 10.819 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -7.629 -2.330 11.988 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -6.460 -3.086 10.879 1.00 18.59 H new ATOM 147 N THR A 9 -9.178 -7.010 8.803 1.00 18.33 N ATOM 148 CA THR A 9 -9.876 -8.364 8.807 1.00 19.24 C ATOM 149 C THR A 9 -9.003 -9.492 9.312 1.00 19.48 C ATOM 150 O THR A 9 -9.535 -10.567 9.641 1.00 23.14 O ATOM 151 CB THR A 9 -10.297 -8.760 7.430 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.236 -8.643 6.481 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.410 -7.860 6.896 1.00 19.70 C ATOM 0 H THR A 9 -8.922 -6.665 7.878 1.00 18.33 H new ATOM 0 HA THR A 9 -10.727 -8.226 9.474 1.00 19.24 H new ATOM 0 HB THR A 9 -10.624 -9.795 7.532 1.00 18.97 H new ATOM 0 HG1 THR A 9 -9.557 -8.914 5.596 1.00 20.24 H new ATOM 0 HG21 THR A 9 -11.688 -8.181 5.892 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.278 -7.927 7.552 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.059 -6.828 6.863 1.00 19.70 H new ATOM 161 N GLY A 10 -7.684 -9.194 9.321 1.00 19.43 N ATOM 162 CA GLY A 10 -6.577 -10.079 9.725 1.00 18.74 C ATOM 163 C GLY A 10 -6.050 -10.934 8.570 1.00 17.62 C ATOM 164 O GLY A 10 -5.252 -11.841 8.742 1.00 19.74 O ATOM 0 H GLY A 10 -7.348 -8.276 9.029 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.763 -9.475 10.125 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.915 -10.732 10.530 1.00 18.74 H new ATOM 168 N LYS A 11 -6.625 -10.657 7.348 1.00 13.56 N ATOM 169 CA LYS A 11 -6.127 -11.166 6.131 1.00 11.91 C ATOM 170 C LYS A 11 -4.808 -10.444 5.723 1.00 10.18 C ATOM 171 O LYS A 11 -4.728 -9.217 5.744 1.00 9.10 O ATOM 172 CB LYS A 11 -7.253 -11.059 5.107 1.00 13.43 C ATOM 173 CG LYS A 11 -6.923 -11.707 3.805 1.00 16.69 C ATOM 174 CD LYS A 11 -7.708 -11.251 2.557 1.00 17.92 C ATOM 175 CE LYS A 11 -7.377 -12.103 1.332 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.204 -11.662 0.251 1.00 21.93 N ATOM 0 H LYS A 11 -7.449 -10.066 7.239 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.840 -12.214 6.213 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -8.153 -11.517 5.516 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.481 -10.007 4.935 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.862 -11.548 3.611 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -7.069 -12.781 3.919 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.777 -11.308 2.760 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.479 -10.207 2.345 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.323 -12.003 1.071 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.554 -13.158 1.542 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.655 -11.671 -0.632 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.021 -12.298 0.157 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.538 -10.696 0.441 1.00 21.93 H new ATOM 190 N THR A 12 -3.774 -11.325 5.471 1.00 9.63 N ATOM 191 CA THR A 12 -2.458 -10.913 4.953 1.00 9.85 C ATOM 192 C THR A 12 -2.455 -11.203 3.435 1.00 11.66 C ATOM 193 O THR A 12 -3.068 -12.142 2.904 1.00 12.33 O ATOM 194 CB THR A 12 -1.352 -11.646 5.576 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.516 -11.629 6.966 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.002 -10.914 5.259 1.00 9.63 C ATOM 0 H THR A 12 -3.852 -12.330 5.628 1.00 9.63 H new ATOM 0 HA THR A 12 -2.309 -9.857 5.177 1.00 9.85 H new ATOM 0 HB THR A 12 -1.341 -12.667 5.194 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.780 -12.119 7.388 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.823 -11.456 5.721 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.147 -10.877 4.180 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.036 -9.899 5.656 1.00 9.63 H new ATOM 204 N ILE A 13 -1.930 -10.189 2.688 1.00 10.42 N ATOM 205 CA ILE A 13 -1.634 -10.409 1.264 1.00 11.84 C ATOM 206 C ILE A 13 -0.199 -10.033 1.008 1.00 10.55 C ATOM 207 O ILE A 13 0.477 -9.393 1.845 1.00 11.92 O ATOM 208 CB ILE A 13 -2.500 -9.638 0.235 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.362 -8.086 0.278 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.991 -10.136 0.430 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.356 -7.336 -0.599 1.00 16.46 C ATOM 0 H ILE A 13 -1.715 -9.256 3.039 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.861 -11.463 1.106 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.138 -9.865 -0.768 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.483 -7.752 1.309 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.351 -7.816 -0.028 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.642 -9.620 -0.275 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -4.042 -11.210 0.252 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.316 -9.921 1.448 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.186 -6.263 -0.506 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.223 -7.636 -1.638 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.372 -7.571 -0.281 1.00 16.46 H new ATOM 223 N THR A 14 0.351 -10.497 -0.137 1.00 9.39 N ATOM 224 CA THR A 14 1.788 -10.634 -0.403 1.00 9.63 C ATOM 225 C THR A 14 2.055 -9.982 -1.800 1.00 11.20 C ATOM 226 O THR A 14 1.334 -10.342 -2.723 1.00 11.63 O ATOM 227 CB THR A 14 2.253 -12.105 -0.494 1.00 10.38 C ATOM 228 OG1 THR A 14 2.186 -12.724 0.780 1.00 16.30 O ATOM 229 CG2 THR A 14 3.712 -12.170 -0.926 1.00 11.66 C ATOM 0 H THR A 14 -0.222 -10.796 -0.926 1.00 9.39 H new ATOM 0 HA THR A 14 2.329 -10.163 0.418 1.00 9.63 H new ATOM 0 HB THR A 14 1.604 -12.608 -1.211 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.482 -13.655 0.707 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.028 -13.212 -0.986 1.00 11.66 H new ATOM 0 HG22 THR A 14 3.823 -11.700 -1.903 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.331 -11.645 -0.198 1.00 11.66 H new ATOM 237 N LEU A 15 3.007 -8.992 -1.865 1.00 8.29 N ATOM 238 CA LEU A 15 3.252 -8.205 -3.051 1.00 9.03 C ATOM 239 C LEU A 15 4.725 -8.260 -3.481 1.00 8.59 C ATOM 240 O LEU A 15 5.608 -8.532 -2.650 1.00 7.79 O ATOM 241 CB LEU A 15 2.903 -6.700 -2.825 1.00 11.08 C ATOM 242 CG LEU A 15 1.359 -6.501 -2.598 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.128 -5.005 -2.497 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.408 -6.919 -3.670 1.00 15.27 C ATOM 0 H LEU A 15 3.607 -8.744 -1.079 1.00 8.29 H new ATOM 0 HA LEU A 15 2.615 -8.636 -3.823 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.452 -6.323 -1.962 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.225 -6.116 -3.687 1.00 11.08 H new ATOM 0 HG LEU A 15 1.150 -7.131 -1.733 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.067 -4.811 -2.338 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.700 -4.604 -1.660 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.451 -4.524 -3.420 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.614 -6.712 -3.351 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.622 -6.364 -4.583 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.520 -7.987 -3.859 1.00 15.27 H new ATOM 256 N GLU A 16 5.004 -7.960 -4.801 1.00 11.04 N ATOM 257 CA GLU A 16 6.314 -7.769 -5.353 1.00 11.50 C ATOM 258 C GLU A 16 6.588 -6.396 -5.879 1.00 10.13 C ATOM 259 O GLU A 16 5.976 -5.852 -6.792 1.00 9.83 O ATOM 260 CB GLU A 16 6.668 -8.744 -6.499 1.00 17.22 C ATOM 261 CG GLU A 16 8.135 -8.833 -6.843 1.00 23.33 C ATOM 262 CD GLU A 16 8.453 -9.889 -7.920 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.064 -11.057 -7.614 1.00 28.90 O ATOM 264 OE2 GLU A 16 9.066 -9.621 -8.959 1.00 28.86 O ATOM 0 H GLU A 16 4.266 -7.850 -5.497 1.00 11.04 H new ATOM 0 HA GLU A 16 6.934 -7.960 -4.477 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.314 -9.739 -6.229 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.120 -8.443 -7.392 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.478 -7.858 -7.189 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.698 -9.067 -5.939 1.00 23.33 H new ATOM 271 N VAL A 17 7.549 -5.675 -5.300 1.00 8.99 N ATOM 272 CA VAL A 17 7.797 -4.268 -5.393 1.00 8.85 C ATOM 273 C VAL A 17 9.226 -4.015 -5.324 1.00 8.04 C ATOM 274 O VAL A 17 9.809 -4.526 -4.345 1.00 8.99 O ATOM 275 CB VAL A 17 7.006 -3.425 -4.382 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.473 -3.527 -4.628 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.286 -3.952 -2.921 1.00 10.54 C ATOM 0 H VAL A 17 8.235 -6.127 -4.695 1.00 8.99 H new ATOM 0 HA VAL A 17 7.425 -3.941 -6.364 1.00 8.85 H new ATOM 0 HB VAL A 17 7.326 -2.390 -4.501 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.945 -2.918 -3.894 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.241 -3.169 -5.631 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.157 -4.566 -4.532 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.724 -3.353 -2.204 1.00 10.54 H new ATOM 0 HG22 VAL A 17 6.976 -4.994 -2.845 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.351 -3.873 -2.704 1.00 10.54 H new ATOM 287 N GLU A 18 9.782 -3.223 -6.173 1.00 7.29 N ATOM 288 CA GLU A 18 11.060 -2.592 -5.849 1.00 7.08 C ATOM 289 C GLU A 18 10.854 -1.474 -4.745 1.00 6.45 C ATOM 290 O GLU A 18 9.761 -0.972 -4.612 1.00 5.28 O ATOM 291 CB GLU A 18 11.561 -1.940 -7.112 1.00 10.28 C ATOM 292 CG GLU A 18 11.797 -2.966 -8.252 1.00 12.65 C ATOM 293 CD GLU A 18 12.182 -2.269 -9.573 1.00 14.15 C ATOM 294 OE1 GLU A 18 11.585 -1.260 -10.002 1.00 14.33 O ATOM 295 OE2 GLU A 18 13.213 -2.742 -10.133 1.00 18.17 O ATOM 0 H GLU A 18 9.398 -2.985 -7.088 1.00 7.29 H new ATOM 0 HA GLU A 18 11.764 -3.332 -5.469 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.840 -1.192 -7.443 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.492 -1.414 -6.902 1.00 10.28 H new ATOM 0 HG2 GLU A 18 12.587 -3.658 -7.961 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.894 -3.558 -8.402 1.00 12.65 H new ATOM 302 N PRO A 19 11.866 -1.195 -3.914 1.00 7.24 N ATOM 303 CA PRO A 19 11.728 -0.165 -2.937 1.00 7.07 C ATOM 304 C PRO A 19 11.558 1.237 -3.560 1.00 6.65 C ATOM 305 O PRO A 19 11.021 2.186 -3.001 1.00 6.37 O ATOM 306 CB PRO A 19 13.093 -0.203 -2.229 1.00 7.61 C ATOM 307 CG PRO A 19 14.027 -0.724 -3.340 1.00 8.16 C ATOM 308 CD PRO A 19 13.171 -1.807 -3.951 1.00 7.49 C ATOM 0 HA PRO A 19 10.853 -0.327 -2.308 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.394 0.783 -1.874 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.083 -0.865 -1.363 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.285 0.053 -4.060 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.964 -1.114 -2.942 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.481 -2.051 -4.967 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.207 -2.732 -3.376 1.00 7.49 H new ATOM 316 N SER A 20 11.951 1.473 -4.799 1.00 6.80 N ATOM 317 CA SER A 20 11.668 2.648 -5.599 1.00 6.28 C ATOM 318 C SER A 20 10.330 2.784 -6.277 1.00 8.45 C ATOM 319 O SER A 20 10.166 3.620 -7.164 1.00 7.26 O ATOM 320 CB SER A 20 12.804 2.766 -6.614 1.00 8.57 C ATOM 321 OG SER A 20 12.767 1.553 -7.434 1.00 11.13 O ATOM 0 H SER A 20 12.519 0.796 -5.309 1.00 6.80 H new ATOM 0 HA SER A 20 11.604 3.467 -4.883 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.679 3.655 -7.233 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.765 2.862 -6.109 1.00 8.57 H new ATOM 0 HG SER A 20 13.482 1.589 -8.103 1.00 11.13 H new ATOM 327 N ASP A 21 9.354 1.868 -5.997 1.00 7.50 N ATOM 328 CA ASP A 21 8.108 1.805 -6.793 1.00 7.70 C ATOM 329 C ASP A 21 7.105 2.732 -6.157 1.00 7.08 C ATOM 330 O ASP A 21 6.996 2.776 -4.930 1.00 8.11 O ATOM 331 CB ASP A 21 7.527 0.369 -6.798 1.00 11.00 C ATOM 332 CG ASP A 21 6.660 0.139 -8.050 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.577 1.071 -8.907 1.00 14.36 O ATOM 334 OD2 ASP A 21 6.140 -0.974 -8.163 1.00 18.03 O ATOM 0 H ASP A 21 9.411 1.183 -5.243 1.00 7.50 H new ATOM 0 HA ASP A 21 8.322 2.094 -7.822 1.00 7.70 H new ATOM 0 HB2 ASP A 21 8.339 -0.358 -6.773 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.929 0.210 -5.901 1.00 11.00 H new ATOM 339 N THR A 22 6.423 3.581 -6.968 1.00 5.37 N ATOM 340 CA THR A 22 5.371 4.460 -6.564 1.00 6.01 C ATOM 341 C THR A 22 4.166 3.844 -5.953 1.00 8.01 C ATOM 342 O THR A 22 3.713 2.826 -6.385 1.00 8.11 O ATOM 343 CB THR A 22 4.851 5.480 -7.502 1.00 8.92 C ATOM 344 OG1 THR A 22 4.594 4.886 -8.812 1.00 10.22 O ATOM 345 CG2 THR A 22 5.891 6.594 -7.683 1.00 9.65 C ATOM 0 H THR A 22 6.626 3.650 -7.965 1.00 5.37 H new ATOM 0 HA THR A 22 5.996 4.959 -5.824 1.00 6.01 H new ATOM 0 HB THR A 22 3.926 5.881 -7.089 1.00 8.92 H new ATOM 0 HG1 THR A 22 4.249 5.572 -9.420 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.505 7.343 -8.374 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.096 7.061 -6.719 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.812 6.170 -8.084 1.00 9.65 H new ATOM 353 N ILE A 23 3.637 4.531 -4.857 1.00 8.32 N ATOM 354 CA ILE A 23 2.514 3.930 -4.129 1.00 9.92 C ATOM 355 C ILE A 23 1.222 3.668 -4.900 1.00 10.01 C ATOM 356 O ILE A 23 0.550 2.666 -4.781 1.00 8.71 O ATOM 357 CB ILE A 23 2.251 4.684 -2.827 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.526 5.084 -2.044 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.167 4.174 -1.926 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.433 3.961 -1.564 1.00 12.30 C ATOM 0 H ILE A 23 3.965 5.431 -4.507 1.00 8.32 H new ATOM 0 HA ILE A 23 2.863 2.918 -3.923 1.00 9.92 H new ATOM 0 HB ILE A 23 1.818 5.599 -3.231 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.116 5.747 -2.677 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.219 5.664 -1.174 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.098 4.810 -1.044 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.216 4.187 -2.458 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.398 3.153 -1.620 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.285 4.384 -1.032 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.877 3.305 -0.895 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.788 3.388 -2.421 1.00 12.30 H new ATOM 372 N GLU A 24 0.856 4.576 -5.847 1.00 9.54 N ATOM 373 CA GLU A 24 -0.066 4.394 -6.946 1.00 11.81 C ATOM 374 C GLU A 24 0.071 2.988 -7.637 1.00 11.14 C ATOM 375 O GLU A 24 -0.909 2.356 -8.049 1.00 10.62 O ATOM 376 CB GLU A 24 0.197 5.485 -7.978 1.00 19.24 C ATOM 377 CG GLU A 24 -0.693 5.374 -9.207 1.00 27.76 C ATOM 378 CD GLU A 24 -0.270 6.416 -10.155 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.765 7.564 -10.004 1.00 34.80 O ATOM 380 OE2 GLU A 24 0.545 6.136 -11.103 1.00 36.51 O ATOM 0 H GLU A 24 1.242 5.520 -5.839 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.078 4.453 -6.544 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.045 6.459 -7.514 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.241 5.439 -8.288 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.602 4.386 -9.658 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.740 5.505 -8.935 1.00 27.76 H new ATOM 387 N ASN A 25 1.294 2.586 -7.957 1.00 9.43 N ATOM 388 CA ASN A 25 1.594 1.210 -8.553 1.00 10.96 C ATOM 389 C ASN A 25 1.340 0.123 -7.488 1.00 9.68 C ATOM 390 O ASN A 25 0.682 -0.886 -7.752 1.00 9.33 O ATOM 391 CB ASN A 25 3.062 1.051 -9.050 1.00 16.78 C ATOM 392 CG ASN A 25 3.288 2.075 -10.068 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.418 2.687 -10.642 1.00 25.66 O ATOM 394 ND2 ASN A 25 4.595 2.332 -10.240 1.00 24.70 N ATOM 0 H ASN A 25 2.123 3.166 -7.829 1.00 9.43 H new ATOM 0 HA ASN A 25 0.935 1.104 -9.415 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.763 1.169 -8.223 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.222 0.055 -9.464 1.00 16.78 H new ATOM 0 HD21 ASN A 25 4.890 3.071 -10.878 1.00 24.70 H new ATOM 0 HD22 ASN A 25 5.293 1.788 -9.733 1.00 24.70 H new ATOM 401 N VAL A 26 1.731 0.313 -6.207 1.00 6.52 N ATOM 402 CA VAL A 26 1.512 -0.638 -5.139 1.00 5.53 C ATOM 403 C VAL A 26 0.038 -1.023 -4.965 1.00 4.42 C ATOM 404 O VAL A 26 -0.365 -2.156 -4.892 1.00 3.40 O ATOM 405 CB VAL A 26 2.157 -0.197 -3.834 1.00 3.86 C ATOM 406 CG1 VAL A 26 2.010 -1.266 -2.741 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.638 0.221 -4.052 1.00 8.12 C ATOM 0 H VAL A 26 2.216 1.156 -5.900 1.00 6.52 H new ATOM 0 HA VAL A 26 2.019 -1.553 -5.445 1.00 5.53 H new ATOM 0 HB VAL A 26 1.624 0.686 -3.481 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.483 -0.916 -1.823 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.952 -1.454 -2.556 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.490 -2.188 -3.067 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.072 0.531 -3.102 1.00 8.12 H new ATOM 0 HG22 VAL A 26 4.200 -0.624 -4.449 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.682 1.050 -4.759 1.00 8.12 H new ATOM 417 N LYS A 27 -0.811 -0.009 -5.058 1.00 2.64 N ATOM 418 CA LYS A 27 -2.274 -0.050 -4.987 1.00 4.14 C ATOM 419 C LYS A 27 -2.891 -0.666 -6.173 1.00 5.58 C ATOM 420 O LYS A 27 -3.904 -1.363 -6.170 1.00 4.11 O ATOM 421 CB LYS A 27 -2.910 1.337 -4.772 1.00 3.97 C ATOM 422 CG LYS A 27 -2.482 2.047 -3.465 1.00 7.45 C ATOM 423 CD LYS A 27 -2.809 3.529 -3.555 1.00 9.02 C ATOM 424 CE LYS A 27 -2.904 4.289 -2.277 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.684 5.505 -2.454 1.00 15.47 N ATOM 0 H LYS A 27 -0.472 0.943 -5.196 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.477 -0.672 -4.115 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.653 1.975 -5.617 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.995 1.229 -4.773 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.997 1.602 -2.613 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.413 1.910 -3.299 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.048 4.005 -4.174 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.758 3.633 -4.080 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.364 3.665 -1.511 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.904 4.541 -1.924 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.680 6.052 -1.569 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.267 6.077 -3.216 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.663 5.256 -2.703 1.00 15.47 H new ATOM 439 N ALA A 28 -2.250 -0.458 -7.397 1.00 6.61 N ATOM 440 CA ALA A 28 -2.574 -1.190 -8.619 1.00 7.74 C ATOM 441 C ALA A 28 -2.404 -2.676 -8.588 1.00 9.17 C ATOM 442 O ALA A 28 -3.278 -3.382 -9.089 1.00 11.45 O ATOM 443 CB ALA A 28 -1.783 -0.549 -9.750 1.00 7.68 C ATOM 0 H ALA A 28 -1.504 0.227 -7.521 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.651 -1.101 -8.763 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -1.997 -1.068 -10.684 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.067 0.499 -9.844 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.717 -0.618 -9.533 1.00 7.68 H new ATOM 449 N LYS A 29 -1.277 -3.144 -7.911 1.00 8.96 N ATOM 450 CA LYS A 29 -1.048 -4.549 -7.556 1.00 7.90 C ATOM 451 C LYS A 29 -2.106 -5.034 -6.577 1.00 6.92 C ATOM 452 O LYS A 29 -2.591 -6.170 -6.736 1.00 6.87 O ATOM 453 CB LYS A 29 0.417 -4.805 -7.115 1.00 10.28 C ATOM 454 CG LYS A 29 1.494 -4.441 -8.108 1.00 14.94 C ATOM 455 CD LYS A 29 2.908 -4.401 -7.572 1.00 19.69 C ATOM 456 CE LYS A 29 3.784 -3.452 -8.372 1.00 22.63 C ATOM 457 NZ LYS A 29 4.036 -3.928 -9.749 1.00 24.98 N ATOM 0 H LYS A 29 -0.522 -2.527 -7.612 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.168 -5.165 -8.447 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.599 -4.248 -6.196 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.520 -5.863 -6.873 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.459 -5.156 -8.930 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.258 -3.463 -8.527 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.893 -4.090 -6.528 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.336 -5.403 -7.600 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.308 -2.472 -8.413 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.736 -3.323 -7.857 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.638 -3.243 -10.248 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.516 -4.850 -9.715 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.132 -4.026 -10.253 1.00 24.98 H new ATOM 471 N ILE A 30 -2.496 -4.233 -5.578 1.00 4.57 N ATOM 472 CA ILE A 30 -3.553 -4.495 -4.620 1.00 5.58 C ATOM 473 C ILE A 30 -4.866 -4.655 -5.388 1.00 7.26 C ATOM 474 O ILE A 30 -5.623 -5.598 -5.179 1.00 9.46 O ATOM 475 CB ILE A 30 -3.677 -3.564 -3.435 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.400 -3.596 -2.539 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.951 -4.015 -2.553 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.525 -2.547 -1.489 1.00 2.00 C ATOM 0 H ILE A 30 -2.048 -3.331 -5.415 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.270 -5.418 -4.114 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.800 -2.548 -3.809 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.285 -4.578 -2.080 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.510 -3.421 -3.144 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.052 -3.351 -1.694 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.853 -3.960 -3.162 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.809 -5.038 -2.206 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.638 -2.559 -0.855 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.621 -1.569 -1.961 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.408 -2.744 -0.881 1.00 2.00 H new ATOM 490 N GLN A 31 -5.118 -3.794 -6.406 1.00 7.06 N ATOM 491 CA GLN A 31 -6.367 -3.745 -7.085 1.00 8.67 C ATOM 492 C GLN A 31 -6.569 -4.980 -7.987 1.00 10.90 C ATOM 493 O GLN A 31 -7.579 -5.657 -8.005 1.00 9.63 O ATOM 494 CB GLN A 31 -6.377 -2.481 -7.956 1.00 9.12 C ATOM 495 CG GLN A 31 -7.728 -2.220 -8.625 1.00 10.76 C ATOM 496 CD GLN A 31 -7.769 -0.934 -9.394 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.758 -0.246 -9.387 1.00 14.48 O ATOM 498 NE2 GLN A 31 -8.915 -0.544 -10.040 1.00 14.76 N ATOM 0 H GLN A 31 -4.433 -3.124 -6.755 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.173 -3.732 -6.351 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.112 -1.621 -7.340 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.610 -2.571 -8.725 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.958 -3.046 -9.298 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.507 -2.204 -7.862 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.739 -1.145 -10.024 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -8.943 0.347 -10.536 1.00 14.76 H new ATOM 507 N ASP A 32 -5.502 -5.359 -8.720 1.00 10.93 N ATOM 508 CA ASP A 32 -5.396 -6.580 -9.473 1.00 14.01 C ATOM 509 C ASP A 32 -5.753 -7.858 -8.732 1.00 14.04 C ATOM 510 O ASP A 32 -6.506 -8.701 -9.209 1.00 13.39 O ATOM 511 CB ASP A 32 -3.936 -6.596 -10.010 1.00 18.01 C ATOM 512 CG ASP A 32 -3.473 -7.861 -10.658 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.060 -8.303 -11.701 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.427 -8.430 -10.188 1.00 25.17 O ATOM 0 H ASP A 32 -4.665 -4.781 -8.792 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.145 -6.577 -10.265 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.830 -5.786 -10.731 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.266 -6.374 -9.180 1.00 18.01 H new ATOM 519 N LYS A 33 -5.197 -8.030 -7.546 1.00 14.22 N ATOM 520 CA LYS A 33 -5.394 -9.148 -6.648 1.00 14.00 C ATOM 521 C LYS A 33 -6.686 -9.079 -5.886 1.00 12.37 C ATOM 522 O LYS A 33 -7.424 -10.071 -5.806 1.00 12.17 O ATOM 523 CB LYS A 33 -4.162 -9.193 -5.645 1.00 18.62 C ATOM 524 CG LYS A 33 -4.070 -10.326 -4.649 1.00 24.00 C ATOM 525 CD LYS A 33 -2.937 -10.085 -3.598 1.00 27.61 C ATOM 526 CE LYS A 33 -1.543 -10.050 -4.154 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.249 -11.331 -4.789 1.00 30.06 N ATOM 0 H LYS A 33 -4.551 -7.342 -7.160 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.453 -10.058 -7.245 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -3.251 -9.206 -6.243 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.161 -8.259 -5.083 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -5.025 -10.437 -4.135 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -3.882 -11.260 -5.178 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.131 -9.141 -3.089 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.990 -10.871 -2.844 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.447 -9.241 -4.878 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.826 -9.852 -3.358 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.229 -11.398 -4.979 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.535 -12.106 -4.157 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.773 -11.403 -5.684 1.00 30.06 H new ATOM 541 N GLU A 34 -7.071 -7.904 -5.344 1.00 10.11 N ATOM 542 CA GLU A 34 -8.193 -7.798 -4.401 1.00 10.07 C ATOM 543 C GLU A 34 -9.331 -6.807 -4.804 1.00 9.32 C ATOM 544 O GLU A 34 -10.327 -6.659 -4.080 1.00 11.61 O ATOM 545 CB GLU A 34 -7.610 -7.191 -3.086 1.00 14.77 C ATOM 546 CG GLU A 34 -6.671 -8.145 -2.396 1.00 18.75 C ATOM 547 CD GLU A 34 -7.373 -9.286 -1.657 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.861 -8.996 -0.563 1.00 25.19 O ATOM 549 OE2 GLU A 34 -7.401 -10.474 -2.078 1.00 21.95 O ATOM 0 H GLU A 34 -6.616 -7.014 -5.548 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.622 -8.798 -4.341 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.083 -6.265 -3.316 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.427 -6.934 -2.412 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.992 -8.569 -3.136 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.061 -7.587 -1.686 1.00 18.75 H new ATOM 556 N GLY A 35 -9.205 -6.041 -5.893 1.00 7.22 N ATOM 557 CA GLY A 35 -10.408 -5.397 -6.522 1.00 6.29 C ATOM 558 C GLY A 35 -10.684 -3.987 -6.114 1.00 6.93 C ATOM 559 O GLY A 35 -11.674 -3.402 -6.507 1.00 7.41 O ATOM 0 H GLY A 35 -8.320 -5.844 -6.360 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.285 -5.424 -7.605 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.284 -6.001 -6.286 1.00 6.29 H new ATOM 563 N ILE A 36 -9.917 -3.444 -5.094 1.00 5.86 N ATOM 564 CA ILE A 36 -10.277 -2.196 -4.431 1.00 6.07 C ATOM 565 C ILE A 36 -9.807 -0.975 -5.295 1.00 6.36 C ATOM 566 O ILE A 36 -8.646 -0.966 -5.682 1.00 6.18 O ATOM 567 CB ILE A 36 -9.572 -2.102 -3.075 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.811 -3.397 -2.237 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.205 -0.961 -2.266 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.993 -3.289 -0.971 1.00 9.49 C ATOM 0 H ILE A 36 -9.061 -3.872 -4.741 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.359 -2.179 -4.302 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.509 -1.949 -3.260 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.869 -3.508 -1.999 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.518 -4.279 -2.806 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.711 -0.884 -1.297 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.089 -0.023 -2.808 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.265 -1.165 -2.117 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.141 -4.183 -0.365 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.938 -3.195 -1.227 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.309 -2.411 -0.407 1.00 9.49 H new ATOM 582 N PRO A 37 -10.574 0.006 -5.639 1.00 8.65 N ATOM 583 CA PRO A 37 -10.161 1.277 -6.210 1.00 9.18 C ATOM 584 C PRO A 37 -8.993 1.968 -5.445 1.00 9.85 C ATOM 585 O PRO A 37 -9.186 2.077 -4.217 1.00 8.51 O ATOM 586 CB PRO A 37 -11.439 2.129 -6.034 1.00 11.42 C ATOM 587 CG PRO A 37 -12.567 1.123 -6.112 1.00 9.27 C ATOM 588 CD PRO A 37 -11.987 -0.010 -5.335 1.00 8.33 C ATOM 0 HA PRO A 37 -9.792 1.154 -7.228 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.439 2.655 -5.079 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.525 2.885 -6.814 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.488 1.500 -5.667 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.800 0.843 -7.139 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.161 0.115 -4.266 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.441 -0.958 -5.623 1.00 8.33 H new ATOM 596 N PRO A 38 -7.935 2.409 -6.009 1.00 8.71 N ATOM 597 CA PRO A 38 -6.792 2.901 -5.319 1.00 9.08 C ATOM 598 C PRO A 38 -6.926 4.085 -4.393 1.00 9.28 C ATOM 599 O PRO A 38 -6.113 4.144 -3.455 1.00 6.50 O ATOM 600 CB PRO A 38 -5.782 3.323 -6.470 1.00 10.31 C ATOM 601 CG PRO A 38 -6.198 2.393 -7.578 1.00 10.81 C ATOM 602 CD PRO A 38 -7.687 2.209 -7.426 1.00 12.00 C ATOM 0 HA PRO A 38 -6.500 2.099 -4.641 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.891 4.371 -6.749 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.742 3.177 -6.179 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.954 2.814 -8.553 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.677 1.439 -7.503 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.240 2.928 -8.031 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.999 1.215 -7.747 1.00 12.00 H new ATOM 610 N ASP A 39 -7.959 4.987 -4.614 1.00 11.20 N ATOM 611 CA ASP A 39 -8.233 6.090 -3.765 1.00 14.96 C ATOM 612 C ASP A 39 -9.302 5.762 -2.787 1.00 13.99 C ATOM 613 O ASP A 39 -9.879 6.598 -2.116 1.00 13.75 O ATOM 614 CB ASP A 39 -8.619 7.280 -4.666 1.00 24.16 C ATOM 615 CG ASP A 39 -7.749 7.423 -5.847 1.00 31.06 C ATOM 616 OD1 ASP A 39 -6.563 7.746 -5.648 1.00 35.55 O ATOM 617 OD2 ASP A 39 -8.262 7.256 -6.989 1.00 34.22 O ATOM 0 H ASP A 39 -8.596 4.917 -5.408 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.355 6.346 -3.172 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -9.651 7.157 -4.996 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -8.579 8.198 -4.080 1.00 24.16 H new ATOM 622 N GLN A 40 -9.632 4.439 -2.699 1.00 11.60 N ATOM 623 CA GLN A 40 -10.424 3.885 -1.646 1.00 10.76 C ATOM 624 C GLN A 40 -9.534 2.939 -0.892 1.00 8.01 C ATOM 625 O GLN A 40 -9.859 2.444 0.183 1.00 8.96 O ATOM 626 CB GLN A 40 -11.693 3.036 -2.043 1.00 11.14 C ATOM 627 CG GLN A 40 -12.781 3.969 -2.595 1.00 14.85 C ATOM 628 CD GLN A 40 -13.993 3.273 -3.053 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.666 2.613 -2.242 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.368 3.583 -4.325 1.00 18.16 N ATOM 0 H GLN A 40 -9.332 3.748 -3.387 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.804 4.752 -1.106 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.425 2.290 -2.791 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.069 2.496 -1.174 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.057 4.686 -1.821 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.367 4.540 -3.426 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -13.747 4.132 -4.920 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.269 3.267 -4.682 1.00 18.16 H new ATOM 639 N GLN A 41 -8.287 2.780 -1.359 1.00 6.52 N ATOM 640 CA GLN A 41 -7.163 2.181 -0.619 1.00 3.87 C ATOM 641 C GLN A 41 -6.490 3.293 0.233 1.00 4.79 C ATOM 642 O GLN A 41 -6.214 4.407 -0.286 1.00 6.34 O ATOM 643 CB GLN A 41 -6.110 1.443 -1.518 1.00 4.20 C ATOM 644 CG GLN A 41 -6.773 0.303 -2.341 1.00 3.20 C ATOM 645 CD GLN A 41 -5.778 -0.353 -3.239 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.626 -0.508 -2.834 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.186 -0.724 -4.499 1.00 7.13 N ATOM 0 H GLN A 41 -8.022 3.076 -2.298 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.574 1.396 0.016 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.641 2.158 -2.194 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.319 1.030 -0.892 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.202 -0.437 -1.665 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.593 0.707 -2.934 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.153 -0.574 -4.787 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.522 -1.149 -5.146 1.00 7.13 H new ATOM 656 N ARG A 42 -6.337 2.983 1.571 1.00 5.73 N ATOM 657 CA ARG A 42 -5.656 3.862 2.541 1.00 6.97 C ATOM 658 C ARG A 42 -4.501 3.043 3.096 1.00 7.15 C ATOM 659 O ARG A 42 -4.673 1.969 3.674 1.00 7.33 O ATOM 660 CB ARG A 42 -6.569 4.503 3.522 1.00 13.23 C ATOM 661 CG ARG A 42 -6.058 5.718 4.219 1.00 21.27 C ATOM 662 CD ARG A 42 -7.145 6.139 5.210 1.00 26.14 C ATOM 663 NE ARG A 42 -6.555 7.230 6.034 1.00 32.26 N ATOM 664 CZ ARG A 42 -6.084 6.966 7.265 1.00 34.32 C ATOM 665 NH1 ARG A 42 -6.590 5.953 7.989 1.00 35.30 N ATOM 666 NH2 ARG A 42 -5.180 7.742 7.823 1.00 36.39 N ATOM 0 H ARG A 42 -6.687 2.118 1.983 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.252 4.759 2.071 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -7.491 4.770 3.005 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.831 3.762 4.278 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.123 5.504 4.737 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -5.852 6.517 3.506 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.036 6.485 4.687 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -7.448 5.299 5.835 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.508 8.179 5.664 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.339 5.376 7.605 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -6.225 5.761 8.922 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -4.827 8.557 7.321 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -4.832 7.529 8.758 1.00 36.39 H new ATOM 680 N LEU A 43 -3.242 3.507 2.841 1.00 4.65 N ATOM 681 CA LEU A 43 -2.027 2.801 3.187 1.00 3.51 C ATOM 682 C LEU A 43 -1.242 3.482 4.253 1.00 5.56 C ATOM 683 O LEU A 43 -1.010 4.706 4.177 1.00 4.19 O ATOM 684 CB LEU A 43 -1.191 2.480 1.920 1.00 3.74 C ATOM 685 CG LEU A 43 -1.888 1.703 0.829 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.910 1.475 -0.323 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.517 0.401 1.331 1.00 6.41 C ATOM 0 H LEU A 43 -3.069 4.400 2.380 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.320 1.847 3.626 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.839 3.421 1.497 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.308 1.919 2.227 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.729 2.294 0.467 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.406 0.914 -1.115 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.577 2.437 -0.713 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -0.049 0.911 0.037 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -3.003 -0.112 0.501 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.741 -0.240 1.750 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.256 0.627 2.100 1.00 6.41 H new ATOM 699 N ILE A 44 -0.950 2.727 5.309 1.00 4.58 N ATOM 700 CA ILE A 44 -0.400 3.195 6.563 1.00 5.55 C ATOM 701 C ILE A 44 0.879 2.418 6.724 1.00 5.46 C ATOM 702 O ILE A 44 0.964 1.183 6.619 1.00 6.04 O ATOM 703 CB ILE A 44 -1.333 2.892 7.729 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.766 3.279 7.341 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.931 3.502 9.090 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.988 4.816 7.006 1.00 13.90 C ATOM 0 H ILE A 44 -1.102 1.718 5.305 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.252 4.275 6.557 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.255 1.819 7.903 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.062 2.689 6.474 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.433 3.002 8.157 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.665 3.222 9.845 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.050 3.127 9.381 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.894 4.588 9.005 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.033 4.984 6.744 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.730 5.419 7.877 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.353 5.101 6.167 1.00 13.90 H new ATOM 718 N PHE A 45 1.976 3.069 7.074 1.00 6.75 N ATOM 719 CA PHE A 45 3.223 2.433 7.576 1.00 4.70 C ATOM 720 C PHE A 45 3.807 3.421 8.473 1.00 6.34 C ATOM 721 O PHE A 45 3.887 4.636 8.243 1.00 5.45 O ATOM 722 CB PHE A 45 4.094 2.019 6.399 1.00 5.51 C ATOM 723 CG PHE A 45 5.429 1.480 6.797 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.628 0.220 7.329 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.663 2.298 6.693 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.893 -0.270 7.748 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.896 1.930 7.137 1.00 6.64 C ATOM 728 CZ PHE A 45 7.980 0.609 7.573 1.00 6.84 C ATOM 0 H PHE A 45 2.044 4.085 7.022 1.00 6.75 H new ATOM 0 HA PHE A 45 3.073 1.505 8.127 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.566 1.264 5.817 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.240 2.880 5.747 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.771 -0.430 7.432 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.575 3.268 6.225 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.014 -1.255 8.174 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.739 2.605 7.150 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.965 0.226 7.796 1.00 6.84 H new ATOM 738 N ALA A 46 4.124 2.957 9.751 1.00 6.53 N ATOM 739 CA ALA A 46 4.886 3.732 10.684 1.00 7.15 C ATOM 740 C ALA A 46 4.213 5.072 11.164 1.00 9.00 C ATOM 741 O ALA A 46 4.831 6.100 11.300 1.00 11.15 O ATOM 742 CB ALA A 46 6.368 3.966 10.237 1.00 8.99 C ATOM 0 H ALA A 46 3.838 2.044 10.106 1.00 6.53 H new ATOM 0 HA ALA A 46 4.904 3.091 11.566 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.886 4.560 10.990 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.870 3.005 10.124 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.381 4.496 9.285 1.00 8.99 H new ATOM 748 N GLY A 47 2.895 5.089 11.363 1.00 9.35 N ATOM 749 CA GLY A 47 2.006 6.193 11.778 1.00 11.68 C ATOM 750 C GLY A 47 1.932 7.251 10.677 1.00 11.14 C ATOM 751 O GLY A 47 1.621 8.393 10.927 1.00 13.93 O ATOM 0 H GLY A 47 2.356 4.235 11.223 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.009 5.807 11.990 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.377 6.642 12.700 1.00 11.68 H new ATOM 755 N LYS A 48 2.266 6.817 9.394 1.00 10.47 N ATOM 756 CA LYS A 48 2.243 7.728 8.267 1.00 8.82 C ATOM 757 C LYS A 48 1.311 7.159 7.293 1.00 7.68 C ATOM 758 O LYS A 48 1.398 5.969 6.939 1.00 6.47 O ATOM 759 CB LYS A 48 3.578 8.079 7.649 1.00 9.74 C ATOM 760 CG LYS A 48 4.583 8.894 8.544 1.00 14.14 C ATOM 761 CD LYS A 48 6.007 8.530 8.191 1.00 16.32 C ATOM 762 CE LYS A 48 7.073 8.999 9.228 1.00 20.04 C ATOM 763 NZ LYS A 48 6.935 10.429 9.425 1.00 23.92 N ATOM 0 H LYS A 48 2.541 5.862 9.164 1.00 10.47 H new ATOM 0 HA LYS A 48 1.919 8.701 8.635 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.067 7.152 7.347 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.391 8.651 6.740 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.426 9.963 8.399 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.396 8.684 9.597 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.075 7.447 8.084 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.249 8.963 7.220 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.937 8.473 10.173 1.00 20.04 H new ATOM 0 HE3 LYS A 48 8.076 8.762 8.872 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.758 10.788 9.950 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.880 10.903 8.501 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.068 10.623 9.966 1.00 23.92 H new ATOM 777 N GLN A 49 0.407 8.045 6.783 1.00 8.89 N ATOM 778 CA GLN A 49 -0.423 7.701 5.634 1.00 7.18 C ATOM 779 C GLN A 49 0.238 8.042 4.282 1.00 8.23 C ATOM 780 O GLN A 49 0.584 9.182 4.021 1.00 9.70 O ATOM 781 CB GLN A 49 -1.656 8.594 5.689 1.00 11.67 C ATOM 782 CG GLN A 49 -2.643 8.497 4.522 1.00 15.82 C ATOM 783 CD GLN A 49 -3.809 9.521 4.691 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.960 9.247 5.089 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.461 10.809 4.414 1.00 20.67 N ATOM 0 H GLN A 49 0.250 8.982 7.155 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.616 6.630 5.688 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.196 8.368 6.608 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.321 9.629 5.763 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.122 8.685 3.583 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -3.047 7.486 4.465 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.518 11.024 4.089 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.143 11.558 4.531 1.00 20.67 H new ATOM 794 N LEU A 50 0.366 7.020 3.379 1.00 6.51 N ATOM 795 CA LEU A 50 1.114 7.042 2.173 1.00 7.41 C ATOM 796 C LEU A 50 0.361 7.904 1.133 1.00 8.27 C ATOM 797 O LEU A 50 -0.852 7.843 1.106 1.00 8.34 O ATOM 798 CB LEU A 50 1.420 5.683 1.536 1.00 7.13 C ATOM 799 CG LEU A 50 2.543 4.940 2.335 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.525 4.922 3.869 1.00 8.14 C ATOM 801 CD2 LEU A 50 2.502 3.538 1.830 1.00 9.11 C ATOM 0 H LEU A 50 -0.097 6.123 3.525 1.00 6.51 H new ATOM 0 HA LEU A 50 2.083 7.453 2.457 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.517 5.073 1.516 1.00 7.13 H new ATOM 0 HB3 LEU A 50 1.734 5.823 0.502 1.00 7.13 H new ATOM 0 HG LEU A 50 3.452 5.514 2.154 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.383 4.359 4.236 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.573 5.944 4.245 1.00 8.14 H new ATOM 0 HD13 LEU A 50 1.606 4.450 4.217 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.261 2.945 2.340 1.00 9.11 H new ATOM 0 HD22 LEU A 50 1.518 3.111 2.023 1.00 9.11 H new ATOM 0 HD23 LEU A 50 2.697 3.532 0.758 1.00 9.11 H new ATOM 813 N GLU A 51 1.117 8.795 0.401 1.00 9.43 N ATOM 814 CA GLU A 51 0.656 9.439 -0.814 1.00 11.90 C ATOM 815 C GLU A 51 1.008 8.647 -2.043 1.00 11.49 C ATOM 816 O GLU A 51 2.093 8.018 -2.175 1.00 9.88 O ATOM 817 CB GLU A 51 1.434 10.781 -0.996 1.00 16.56 C ATOM 818 CG GLU A 51 1.014 11.952 -0.057 1.00 26.06 C ATOM 819 CD GLU A 51 1.970 13.127 -0.223 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.381 13.529 -1.326 1.00 33.44 O ATOM 821 OE2 GLU A 51 2.312 13.677 0.884 1.00 32.13 O ATOM 0 H GLU A 51 2.064 9.065 0.667 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.423 9.554 -0.715 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.496 10.585 -0.845 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.314 11.110 -2.028 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.004 12.266 -0.288 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.016 11.615 0.980 1.00 26.06 H new ATOM 828 N ASP A 52 0.083 8.705 -3.036 1.00 12.71 N ATOM 829 CA ASP A 52 0.174 7.938 -4.332 1.00 16.56 C ATOM 830 C ASP A 52 1.457 8.171 -5.189 1.00 15.83 C ATOM 831 O ASP A 52 2.145 7.240 -5.642 1.00 17.21 O ATOM 832 CB ASP A 52 -1.100 8.343 -5.163 1.00 21.05 C ATOM 833 CG ASP A 52 -2.350 8.053 -4.422 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.688 8.865 -3.566 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.058 7.047 -4.643 1.00 28.37 O ATOM 0 H ASP A 52 -0.755 9.284 -2.972 1.00 12.71 H new ATOM 0 HA ASP A 52 0.229 6.879 -4.080 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.056 9.406 -5.402 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.104 7.803 -6.110 1.00 21.05 H new ATOM 840 N GLY A 53 1.837 9.392 -5.381 1.00 15.00 N ATOM 841 CA GLY A 53 3.037 9.678 -6.210 1.00 11.77 C ATOM 842 C GLY A 53 4.366 9.567 -5.515 1.00 11.10 C ATOM 843 O GLY A 53 5.386 9.709 -6.157 1.00 11.25 O ATOM 0 H GLY A 53 1.368 10.214 -4.999 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.037 8.996 -7.060 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.944 10.687 -6.611 1.00 11.77 H new ATOM 847 N ARG A 54 4.407 9.212 -4.159 1.00 8.53 N ATOM 848 CA ARG A 54 5.643 8.964 -3.458 1.00 9.05 C ATOM 849 C ARG A 54 6.092 7.605 -3.727 1.00 8.96 C ATOM 850 O ARG A 54 5.403 6.816 -4.429 1.00 11.60 O ATOM 851 CB ARG A 54 5.527 9.220 -1.924 1.00 7.97 C ATOM 852 CG ARG A 54 4.927 10.586 -1.584 1.00 9.62 C ATOM 853 CD ARG A 54 5.887 11.710 -2.020 1.00 12.20 C ATOM 854 NE ARG A 54 5.162 12.961 -1.669 1.00 18.23 N ATOM 855 CZ ARG A 54 5.650 14.108 -1.227 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.987 14.332 -1.260 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.875 15.092 -0.813 1.00 23.38 N ATOM 0 H ARG A 54 3.574 9.106 -3.580 1.00 8.53 H new ATOM 0 HA ARG A 54 6.383 9.673 -3.830 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.912 8.439 -1.477 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.517 9.143 -1.474 1.00 7.97 H new ATOM 0 HG2 ARG A 54 3.966 10.704 -2.084 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.739 10.653 -0.512 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.842 11.643 -1.499 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.102 11.659 -3.087 1.00 12.20 H new ATOM 0 HE ARG A 54 4.149 12.930 -1.785 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.615 13.616 -1.625 1.00 25.50 H new ATOM 0 HH12 ARG A 54 7.365 15.216 -0.919 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.861 14.983 -0.827 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.290 15.962 -0.479 1.00 23.38 H new ATOM 871 N THR A 55 7.262 7.220 -3.212 1.00 9.05 N ATOM 872 CA THR A 55 7.809 5.807 -3.265 1.00 9.03 C ATOM 873 C THR A 55 7.865 5.125 -1.863 1.00 8.15 C ATOM 874 O THR A 55 7.633 5.764 -0.788 1.00 5.91 O ATOM 875 CB THR A 55 9.150 5.664 -3.940 1.00 11.15 C ATOM 876 OG1 THR A 55 10.233 6.213 -3.164 1.00 11.95 O ATOM 877 CG2 THR A 55 9.201 6.382 -5.266 1.00 11.71 C ATOM 0 H THR A 55 7.887 7.869 -2.733 1.00 9.05 H new ATOM 0 HA THR A 55 7.081 5.291 -3.892 1.00 9.03 H new ATOM 0 HB THR A 55 9.267 4.587 -4.061 1.00 11.15 H new ATOM 0 HG1 THR A 55 9.971 7.089 -2.810 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.186 6.250 -5.714 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.442 5.971 -5.932 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.012 7.444 -5.112 1.00 11.71 H new ATOM 885 N LEU A 56 8.001 3.819 -1.866 1.00 6.91 N ATOM 886 CA LEU A 56 8.178 2.960 -0.747 1.00 8.29 C ATOM 887 C LEU A 56 9.379 3.350 0.087 1.00 8.05 C ATOM 888 O LEU A 56 9.284 3.631 1.283 1.00 10.17 O ATOM 889 CB LEU A 56 8.198 1.479 -1.249 1.00 6.60 C ATOM 890 CG LEU A 56 6.978 0.973 -1.986 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.281 -0.476 -2.673 1.00 9.85 C ATOM 892 CD2 LEU A 56 5.928 0.694 -0.921 1.00 8.64 C ATOM 0 H LEU A 56 7.987 3.295 -2.741 1.00 6.91 H new ATOM 0 HA LEU A 56 7.338 3.065 -0.061 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.061 1.358 -1.904 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.361 0.834 -0.386 1.00 6.60 H new ATOM 0 HG LEU A 56 6.680 1.700 -2.742 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.391 -0.823 -3.198 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.105 -0.378 -3.380 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.550 -1.196 -1.900 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.019 0.324 -1.395 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.306 -0.055 -0.225 1.00 8.64 H new ATOM 0 HD23 LEU A 56 5.706 1.613 -0.379 1.00 8.64 H new ATOM 904 N SER A 57 10.512 3.431 -0.463 1.00 8.92 N ATOM 905 CA SER A 57 11.689 4.067 0.268 1.00 9.00 C ATOM 906 C SER A 57 11.573 5.476 0.877 1.00 9.44 C ATOM 907 O SER A 57 12.212 5.724 1.911 1.00 10.91 O ATOM 908 CB SER A 57 12.971 4.189 -0.587 1.00 10.32 C ATOM 909 OG SER A 57 12.805 5.099 -1.664 1.00 13.59 O ATOM 0 H SER A 57 10.723 3.092 -1.402 1.00 8.92 H new ATOM 0 HA SER A 57 11.712 3.335 1.076 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.797 4.519 0.043 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.241 3.208 -0.979 1.00 10.32 H new ATOM 0 HG SER A 57 11.851 5.203 -1.861 1.00 13.59 H new ATOM 915 N ASP A 58 10.754 6.364 0.373 1.00 9.11 N ATOM 916 CA ASP A 58 10.373 7.589 1.051 1.00 7.91 C ATOM 917 C ASP A 58 9.844 7.396 2.496 1.00 9.12 C ATOM 918 O ASP A 58 10.158 8.175 3.432 1.00 8.61 O ATOM 919 CB ASP A 58 9.383 8.465 0.325 1.00 8.41 C ATOM 920 CG ASP A 58 9.939 8.952 -1.028 1.00 11.50 C ATOM 921 OD1 ASP A 58 10.890 9.756 -0.913 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.445 8.508 -2.119 1.00 11.70 O ATOM 0 H ASP A 58 10.320 6.257 -0.544 1.00 9.11 H new ATOM 0 HA ASP A 58 11.337 8.098 1.073 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.459 7.911 0.161 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.133 9.325 0.947 1.00 8.41 H new ATOM 927 N TYR A 59 9.209 6.255 2.703 1.00 7.97 N ATOM 928 CA TYR A 59 8.579 5.965 3.905 1.00 8.45 C ATOM 929 C TYR A 59 9.404 5.001 4.747 1.00 10.98 C ATOM 930 O TYR A 59 8.992 4.627 5.808 1.00 12.95 O ATOM 931 CB TYR A 59 7.180 5.373 3.683 1.00 7.94 C ATOM 932 CG TYR A 59 6.194 6.387 3.183 1.00 6.91 C ATOM 933 CD1 TYR A 59 5.749 7.432 4.020 1.00 4.59 C ATOM 934 CD2 TYR A 59 5.834 6.329 1.835 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.090 8.500 3.474 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.093 7.399 1.305 1.00 6.52 C ATOM 937 CZ TYR A 59 4.664 8.473 2.120 1.00 6.76 C ATOM 938 OH TYR A 59 3.870 9.449 1.504 1.00 7.63 O ATOM 0 H TYR A 59 9.136 5.515 2.005 1.00 7.97 H new ATOM 0 HA TYR A 59 8.480 6.910 4.439 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.246 4.553 2.967 1.00 7.94 H new ATOM 0 HB3 TYR A 59 6.816 4.950 4.619 1.00 7.94 H new ATOM 0 HD1 TYR A 59 5.927 7.389 5.084 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.116 5.488 1.219 1.00 6.98 H new ATOM 0 HE1 TYR A 59 4.892 9.372 4.079 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.846 7.402 0.254 1.00 6.52 H new ATOM 0 HH TYR A 59 4.247 10.336 1.680 1.00 7.63 H new ATOM 948 N ASN A 60 10.642 4.651 4.260 1.00 12.38 N ATOM 949 CA ASN A 60 11.562 3.735 4.886 1.00 13.94 C ATOM 950 C ASN A 60 10.975 2.310 4.975 1.00 14.16 C ATOM 951 O ASN A 60 11.173 1.587 5.957 1.00 14.26 O ATOM 952 CB ASN A 60 11.974 4.179 6.350 1.00 19.23 C ATOM 953 CG ASN A 60 12.790 5.435 6.321 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.894 5.569 5.839 1.00 25.45 O ATOM 955 ND2 ASN A 60 12.194 6.543 6.920 1.00 24.09 N ATOM 0 H ASN A 60 11.005 5.033 3.387 1.00 12.38 H new ATOM 0 HA ASN A 60 12.446 3.744 4.248 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.079 4.337 6.951 1.00 19.23 H new ATOM 0 HB3 ASN A 60 12.543 3.382 6.829 1.00 19.23 H new ATOM 0 HD21 ASN A 60 12.686 7.436 6.944 1.00 24.09 H new ATOM 0 HD22 ASN A 60 11.265 6.461 7.334 1.00 24.09 H new ATOM 962 N ILE A 61 10.335 1.883 3.870 1.00 11.08 N ATOM 963 CA ILE A 61 9.895 0.503 3.649 1.00 11.78 C ATOM 964 C ILE A 61 11.116 -0.333 3.095 1.00 13.74 C ATOM 965 O ILE A 61 11.939 0.130 2.354 1.00 14.60 O ATOM 966 CB ILE A 61 8.673 0.421 2.688 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.579 1.108 3.454 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.340 -0.982 2.385 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.343 1.367 2.556 1.00 11.42 C ATOM 0 H ILE A 61 10.107 2.504 3.094 1.00 11.08 H new ATOM 0 HA ILE A 61 9.560 0.085 4.598 1.00 11.78 H new ATOM 0 HB ILE A 61 8.851 0.886 1.718 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.289 0.495 4.308 1.00 11.56 H new ATOM 0 HG13 ILE A 61 7.948 2.054 3.851 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.483 -1.015 1.712 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.194 -1.464 1.909 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.096 -1.506 3.309 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.568 1.865 3.138 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.630 2.000 1.716 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.961 0.418 2.181 1.00 11.42 H new ATOM 981 N GLN A 62 11.170 -1.598 3.489 1.00 13.97 N ATOM 982 CA GLN A 62 12.237 -2.587 3.263 1.00 15.52 C ATOM 983 C GLN A 62 11.659 -3.983 3.150 1.00 13.94 C ATOM 984 O GLN A 62 10.468 -4.144 3.452 1.00 12.15 O ATOM 985 CB GLN A 62 13.280 -2.575 4.400 1.00 19.53 C ATOM 986 CG GLN A 62 12.597 -2.565 5.783 1.00 26.38 C ATOM 987 CD GLN A 62 13.624 -2.371 6.857 1.00 30.61 C ATOM 988 OE1 GLN A 62 13.822 -1.210 7.178 1.00 33.23 O ATOM 989 NE2 GLN A 62 14.175 -3.462 7.403 1.00 32.71 N ATOM 0 H GLN A 62 10.402 -2.003 4.024 1.00 13.97 H new ATOM 0 HA GLN A 62 12.729 -2.311 2.330 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.924 -3.450 4.316 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.920 -1.698 4.301 1.00 19.53 H new ATOM 0 HG2 GLN A 62 11.857 -1.766 5.827 1.00 26.38 H new ATOM 0 HG3 GLN A 62 12.064 -3.503 5.942 1.00 26.38 H new ATOM 0 HE21 GLN A 62 13.932 -4.387 7.049 1.00 32.71 H new ATOM 0 HE22 GLN A 62 14.838 -3.368 8.173 1.00 32.71 H new ATOM 998 N LYS A 63 12.444 -4.950 2.662 1.00 11.73 N ATOM 999 CA LYS A 63 12.171 -6.356 2.396 1.00 11.97 C ATOM 1000 C LYS A 63 11.437 -7.083 3.497 1.00 10.41 C ATOM 1001 O LYS A 63 11.935 -7.263 4.586 1.00 9.59 O ATOM 1002 CB LYS A 63 13.514 -7.085 2.041 1.00 13.73 C ATOM 1003 CG LYS A 63 13.406 -8.557 1.773 1.00 16.98 C ATOM 1004 CD LYS A 63 14.800 -9.204 1.430 1.00 20.19 C ATOM 1005 CE LYS A 63 14.829 -10.709 1.553 1.00 23.42 C ATOM 1006 NZ LYS A 63 15.017 -11.064 2.963 1.00 25.97 N ATOM 0 H LYS A 63 13.409 -4.729 2.415 1.00 11.73 H new ATOM 0 HA LYS A 63 11.484 -6.379 1.550 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.945 -6.605 1.162 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.215 -6.935 2.862 1.00 13.73 H new ATOM 0 HG2 LYS A 63 12.982 -9.053 2.646 1.00 16.98 H new ATOM 0 HG3 LYS A 63 12.717 -8.724 0.945 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.076 -8.928 0.412 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.557 -8.782 2.091 1.00 20.19 H new ATOM 0 HE2 LYS A 63 13.900 -11.136 1.177 1.00 23.42 H new ATOM 0 HE3 LYS A 63 15.637 -11.122 0.949 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 15.557 -11.950 3.029 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.538 -10.304 3.446 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 14.089 -11.190 3.416 1.00 25.97 H new ATOM 1020 N GLU A 64 10.298 -7.549 3.101 1.00 10.04 N ATOM 1021 CA GLU A 64 9.413 -8.411 3.885 1.00 10.94 C ATOM 1022 C GLU A 64 8.748 -7.677 5.096 1.00 9.74 C ATOM 1023 O GLU A 64 8.190 -8.299 5.983 1.00 9.42 O ATOM 1024 CB GLU A 64 10.080 -9.780 4.240 1.00 18.31 C ATOM 1025 CG GLU A 64 10.535 -10.608 2.950 1.00 24.16 C ATOM 1026 CD GLU A 64 11.411 -11.862 3.252 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.522 -11.714 3.865 1.00 32.61 O ATOM 1028 OE2 GLU A 64 10.997 -13.031 2.901 1.00 31.72 O ATOM 0 H GLU A 64 9.922 -7.340 2.176 1.00 10.04 H new ATOM 0 HA GLU A 64 8.572 -8.665 3.240 1.00 10.94 H new ATOM 0 HB2 GLU A 64 10.948 -9.601 4.874 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.379 -10.379 4.821 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.645 -10.926 2.408 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.091 -9.945 2.288 1.00 24.16 H new ATOM 1035 N SER A 65 8.862 -6.308 5.147 1.00 6.85 N ATOM 1036 CA SER A 65 8.138 -5.448 6.010 1.00 6.90 C ATOM 1037 C SER A 65 6.664 -5.393 5.780 1.00 4.72 C ATOM 1038 O SER A 65 6.196 -5.891 4.769 1.00 3.91 O ATOM 1039 CB SER A 65 8.905 -4.059 5.998 1.00 7.28 C ATOM 1040 OG SER A 65 8.638 -3.309 7.203 1.00 10.56 O ATOM 0 H SER A 65 9.504 -5.799 4.540 1.00 6.85 H new ATOM 0 HA SER A 65 8.129 -5.850 7.023 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.977 -4.232 5.904 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.598 -3.478 5.128 1.00 7.28 H new ATOM 0 HG SER A 65 8.136 -2.498 6.979 1.00 10.56 H new ATOM 1046 N THR A 66 5.928 -4.917 6.774 1.00 4.48 N ATOM 1047 CA THR A 66 4.493 -5.048 6.702 1.00 3.80 C ATOM 1048 C THR A 66 4.010 -3.618 6.453 1.00 4.60 C ATOM 1049 O THR A 66 4.231 -2.697 7.236 1.00 5.33 O ATOM 1050 CB THR A 66 3.793 -5.551 7.930 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.060 -6.924 8.110 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.297 -5.411 7.821 1.00 3.40 C ATOM 0 H THR A 66 6.290 -4.454 7.608 1.00 4.48 H new ATOM 0 HA THR A 66 4.264 -5.793 5.940 1.00 3.80 H new ATOM 0 HB THR A 66 4.162 -4.955 8.765 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.601 -7.244 8.915 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.829 -5.787 8.731 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.039 -4.361 7.687 1.00 3.40 H new ATOM 0 HG23 THR A 66 1.939 -5.984 6.966 1.00 3.40 H new ATOM 1060 N LEU A 67 3.324 -3.354 5.322 1.00 4.17 N ATOM 1061 CA LEU A 67 2.561 -2.235 4.915 1.00 3.85 C ATOM 1062 C LEU A 67 1.087 -2.470 5.383 1.00 3.80 C ATOM 1063 O LEU A 67 0.493 -3.545 5.279 1.00 5.54 O ATOM 1064 CB LEU A 67 2.707 -2.101 3.416 1.00 7.18 C ATOM 1065 CG LEU A 67 1.878 -0.982 2.699 1.00 9.67 C ATOM 1066 CD1 LEU A 67 2.189 0.387 3.382 1.00 8.12 C ATOM 1067 CD2 LEU A 67 2.237 -0.937 1.192 1.00 11.66 C ATOM 0 H LEU A 67 3.316 -4.056 4.582 1.00 4.17 H new ATOM 0 HA LEU A 67 2.897 -1.298 5.359 1.00 3.85 H new ATOM 0 HB2 LEU A 67 3.761 -1.930 3.196 1.00 7.18 H new ATOM 0 HB3 LEU A 67 2.438 -3.057 2.966 1.00 7.18 H new ATOM 0 HG LEU A 67 0.812 -1.195 2.785 1.00 9.67 H new ATOM 0 HD11 LEU A 67 1.618 1.176 2.892 1.00 8.12 H new ATOM 0 HD12 LEU A 67 1.913 0.339 4.435 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.254 0.603 3.296 1.00 8.12 H new ATOM 0 HD21 LEU A 67 1.655 -0.156 0.703 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.300 -0.724 1.077 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.009 -1.900 0.735 1.00 11.66 H new ATOM 1079 N HIS A 68 0.387 -1.473 5.940 1.00 2.94 N ATOM 1080 CA HIS A 68 -0.909 -1.717 6.559 1.00 4.17 C ATOM 1081 C HIS A 68 -1.971 -1.088 5.698 1.00 5.32 C ATOM 1082 O HIS A 68 -1.840 0.032 5.228 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.052 -1.186 7.957 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.350 -1.952 9.017 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -0.429 -3.245 9.356 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.629 -1.422 9.804 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.508 -3.443 10.311 1.00 14.75 C ATOM 1088 NE2 HIS A 68 1.172 -2.369 10.626 1.00 16.30 N ATOM 0 H HIS A 68 0.698 -0.502 5.972 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.011 -2.799 6.636 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.685 -0.160 7.974 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.113 -1.150 8.204 1.00 5.57 H new ATOM 0 HD2 HIS A 68 0.936 -0.387 9.781 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.689 -4.404 10.770 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.915 -2.261 11.317 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.036 -1.850 5.409 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.128 -1.337 4.557 1.00 3.97 C ATOM 1098 C LEU A 69 -5.329 -1.163 5.459 1.00 5.07 C ATOM 1099 O LEU A 69 -5.686 -2.073 6.216 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.406 -2.411 3.460 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.728 -2.287 2.602 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.751 -1.090 1.761 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.002 -3.591 1.787 1.00 9.96 C ATOM 0 H LEU A 69 -3.167 -2.805 5.743 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.888 -0.390 4.073 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.562 -2.407 2.771 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.416 -3.387 3.946 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.550 -2.166 3.308 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.683 -1.060 1.196 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.679 -0.202 2.389 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.908 -1.115 1.070 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.918 -3.473 1.208 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.168 -3.780 1.111 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.112 -4.432 2.472 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.983 0.001 5.374 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.315 0.382 5.926 1.00 6.26 C ATOM 1117 C VAL A 70 -8.012 1.118 4.791 1.00 9.22 C ATOM 1118 O VAL A 70 -7.421 1.341 3.730 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.214 1.307 7.113 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.426 0.692 8.244 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.575 2.656 6.796 1.00 8.54 C ATOM 0 H VAL A 70 -5.564 0.784 4.872 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.844 -0.505 6.273 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.252 1.469 7.404 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.379 1.393 9.078 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -6.914 -0.227 8.570 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.416 0.465 7.903 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.539 3.263 7.701 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.563 2.500 6.423 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.166 3.170 6.038 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.315 1.351 4.888 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.172 1.642 3.767 1.00 16.06 C ATOM 1133 C LEU A 71 -10.677 3.082 3.790 1.00 18.09 C ATOM 1134 O LEU A 71 -10.811 3.740 4.825 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.353 0.605 3.544 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.002 -0.917 3.479 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.226 -1.701 3.269 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.922 -1.172 2.422 1.00 19.57 C ATOM 0 H LEU A 71 -9.810 1.340 5.780 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.530 1.524 2.894 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.075 0.745 4.349 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.857 0.870 2.614 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.578 -1.245 4.428 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.976 -2.761 3.224 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.917 -1.525 4.094 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.695 -1.399 2.333 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.689 -2.236 2.389 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.285 -0.850 1.446 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.023 -0.611 2.678 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.042 3.632 2.590 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.463 4.991 2.501 1.00 25.83 C ATOM 1152 C ARG A 72 -12.807 5.077 1.787 1.00 27.74 C ATOM 1153 O ARG A 72 -13.049 4.357 0.812 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.368 5.892 1.938 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.656 7.362 1.945 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.439 8.275 1.728 1.00 34.05 C ATOM 1157 NE ARG A 72 -9.799 9.673 1.888 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.205 10.695 1.241 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -7.904 10.672 1.009 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -9.898 11.751 0.877 1.00 35.02 N ATOM 0 H ARG A 72 -11.040 3.128 1.703 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.633 5.387 3.502 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.455 5.719 2.507 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.167 5.587 0.911 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.391 7.574 1.168 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.116 7.620 2.899 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -8.654 8.015 2.438 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.032 8.113 0.730 1.00 34.05 H new ATOM 0 HE ARG A 72 -10.555 9.897 2.536 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -7.344 9.878 1.320 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -7.460 11.448 0.519 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -10.895 11.803 1.084 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -9.438 12.519 0.388 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.723 5.946 2.276 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.940 6.328 1.645 1.00 30.76 C ATOM 1176 C LEU A 73 -14.761 6.986 0.286 1.00 32.18 C ATOM 1177 O LEU A 73 -13.726 7.615 -0.066 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.834 7.141 2.513 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.236 6.588 3.938 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.916 7.542 4.857 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.995 5.309 3.733 1.00 29.11 C ATOM 0 H LEU A 73 -13.594 6.408 3.176 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.439 5.375 1.467 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -15.357 8.110 2.660 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -16.755 7.320 1.959 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.312 6.407 4.487 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -17.139 7.043 5.800 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -16.264 8.395 5.044 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.844 7.888 4.401 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -17.288 4.901 4.700 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.886 5.506 3.138 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.363 4.590 3.212 1.00 29.11 H new ATOM 1193 N ARG A 74 -15.766 6.869 -0.605 1.00 33.82 N ATOM 1194 CA ARG A 74 -15.709 7.422 -1.937 1.00 35.33 C ATOM 1195 C ARG A 74 -15.866 8.930 -1.994 1.00 36.22 C ATOM 1196 O ARG A 74 -15.135 9.613 -2.711 1.00 36.70 O ATOM 1197 CB ARG A 74 -16.791 6.746 -2.909 1.00 36.91 C ATOM 1198 CG ARG A 74 -16.817 7.427 -4.327 1.00 38.62 C ATOM 1199 CD ARG A 74 -15.482 7.318 -5.188 1.00 39.75 C ATOM 1200 NE ARG A 74 -15.586 8.104 -6.455 1.00 41.13 N ATOM 1201 CZ ARG A 74 -15.380 9.478 -6.466 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -15.351 10.181 -5.364 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -15.142 9.999 -7.670 1.00 41.93 N ATOM 0 H ARG A 74 -16.638 6.381 -0.401 1.00 33.82 H new ATOM 0 HA ARG A 74 -14.701 7.189 -2.281 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -16.566 5.685 -3.020 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -17.780 6.816 -2.455 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -17.632 6.987 -4.902 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.053 8.483 -4.195 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -14.638 7.680 -4.601 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -15.282 6.272 -5.422 1.00 39.75 H new ATOM 0 HE ARG A 74 -15.812 7.624 -7.326 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -15.482 9.722 -4.463 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -15.198 11.189 -5.406 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -15.122 9.395 -8.492 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -14.980 11.001 -7.769 1.00 41.93 H new ATOM 1217 N GLY A 75 -16.774 9.520 -1.207 1.00 36.31 N ATOM 1218 CA GLY A 75 -16.935 10.975 -1.031 1.00 36.07 C ATOM 1219 C GLY A 75 -15.991 11.592 -0.051 1.00 36.16 C ATOM 1220 O GLY A 75 -15.853 12.792 -0.060 1.00 36.26 O ATOM 0 H GLY A 75 -17.442 8.982 -0.655 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -16.803 11.461 -1.998 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -17.956 11.178 -0.709 1.00 36.07 H new ATOM 1224 N GLY A 76 -15.316 10.813 0.829 1.00 36.05 N ATOM 1225 CA GLY A 76 -14.586 11.277 2.023 1.00 36.19 C ATOM 1226 C GLY A 76 -13.091 11.558 1.704 1.00 36.20 C ATOM 1227 O GLY A 76 -12.304 10.536 1.703 1.00 0.00 O ATOM 1228 OXT GLY A 76 -12.703 12.695 1.383 1.00 0.00 O ATOM 0 H GLY A 76 -15.266 9.800 0.716 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -15.054 12.184 2.407 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -14.656 10.525 2.809 1.00 36.19 H new TER 1232 GLY A 76