USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot 127:sc= 0.794 USER MOD Set 1.2: A 57 SER OG : rot -79:sc= 0.743 USER MOD Set 2.1: A 22 THR OG1 : rot -23:sc= 0.868 USER MOD Set 2.2: A 25 ASN : amide:sc= 1.3 K(o=2.2,f=-4.9!) USER MOD Set 3.1: A 6 LYS NZ :NH3+ 177:sc= 1.19 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot 161:sc= 0.947 USER MOD Set 4.1: A 7 THR OG1 : rot 180:sc= 0.342 USER MOD Set 4.2: A 9 THR OG1 : rot 180:sc= 0.0322 USER MOD Single : A 1 MET CE :methyl -172:sc=-0.00532 (180deg=-0.157) USER MOD Single : A 1 MET N :NH3+ -176:sc= 1.25 (180deg=1.24) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0.13) USER MOD Single : A 11 LYS NZ :NH3+ 168:sc= 0.946 (180deg=0.776) USER MOD Single : A 14 THR OG1 : rot -68:sc= 0.0254 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 172:sc= 1.27 (180deg=1.18) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.353 K(o=-0.35,f=-1.9) USER MOD Single : A 33 LYS NZ :NH3+ -174:sc= 1.24 (180deg=1.1) USER MOD Single : A 40 GLN : amide:sc= -0.0147 X(o=-0.015,f=-0.42) USER MOD Single : A 41 GLN : amide:sc= 1.85 K(o=1.9,f=-2.4) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot 130:sc= 0.973 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot -110:sc= 0.729 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.079) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.905 -4.121 -4.448 1.00 0.78 N ATOM 2 CA MET A 1 12.795 -4.883 -3.184 1.00 0.70 C ATOM 3 C MET A 1 11.441 -5.456 -2.945 1.00 0.62 C ATOM 4 O MET A 1 10.515 -5.040 -3.639 1.00 0.68 O ATOM 5 CB MET A 1 13.115 -3.953 -2.003 1.00 0.75 C ATOM 6 CG MET A 1 12.347 -2.644 -1.808 1.00 0.79 C ATOM 7 SD MET A 1 12.784 -1.652 -0.348 1.00 1.10 S ATOM 8 CE MET A 1 11.150 -0.864 -0.436 1.00 0.84 C ATOM 0 H1 MET A 1 13.888 -3.810 -4.581 1.00 0.78 H new ATOM 0 H2 MET A 1 12.623 -4.727 -5.244 1.00 0.78 H new ATOM 0 H3 MET A 1 12.281 -3.290 -4.408 1.00 0.78 H new ATOM 0 HA MET A 1 13.500 -5.710 -3.268 1.00 0.70 H new ATOM 0 HB2 MET A 1 12.989 -4.537 -1.092 1.00 0.75 H new ATOM 0 HB3 MET A 1 14.172 -3.697 -2.074 1.00 0.75 H new ATOM 0 HG2 MET A 1 12.494 -2.028 -2.695 1.00 0.79 H new ATOM 0 HG3 MET A 1 11.284 -2.878 -1.755 1.00 0.79 H new ATOM 0 HE1 MET A 1 11.104 -0.041 0.277 1.00 0.84 H new ATOM 0 HE2 MET A 1 10.985 -0.481 -1.443 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.379 -1.596 -0.195 1.00 0.84 H new ATOM 20 N GLN A 2 11.201 -6.416 -2.034 1.00 0.59 N ATOM 21 CA GLN A 2 9.903 -6.923 -1.710 1.00 0.56 C ATOM 22 C GLN A 2 9.246 -6.171 -0.603 1.00 0.50 C ATOM 23 O GLN A 2 9.862 -5.769 0.382 1.00 0.60 O ATOM 24 CB GLN A 2 10.064 -8.416 -1.380 1.00 0.71 C ATOM 25 CG GLN A 2 8.819 -9.302 -1.311 1.00 1.15 C ATOM 26 CD GLN A 2 9.247 -10.747 -1.102 1.00 1.30 C ATOM 27 OE1 GLN A 2 9.474 -11.164 0.033 1.00 1.87 O ATOM 28 NE2 GLN A 2 9.432 -11.495 -2.224 1.00 1.72 N ATOM 0 H GLN A 2 11.947 -6.860 -1.498 1.00 0.59 H new ATOM 0 HA GLN A 2 9.237 -6.792 -2.562 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.733 -8.847 -2.125 1.00 0.71 H new ATOM 0 HB3 GLN A 2 10.571 -8.487 -0.418 1.00 0.71 H new ATOM 0 HG2 GLN A 2 8.173 -8.979 -0.495 1.00 1.15 H new ATOM 0 HG3 GLN A 2 8.241 -9.210 -2.230 1.00 1.15 H new ATOM 0 HE21 GLN A 2 9.227 -11.098 -3.141 1.00 1.72 H new ATOM 0 HE22 GLN A 2 9.775 -12.452 -2.148 1.00 1.72 H new ATOM 37 N ILE A 3 7.926 -5.950 -0.746 1.00 0.44 N ATOM 38 CA ILE A 3 7.087 -5.511 0.326 1.00 0.42 C ATOM 39 C ILE A 3 5.889 -6.394 0.366 1.00 0.40 C ATOM 40 O ILE A 3 5.621 -7.076 -0.622 1.00 0.50 O ATOM 41 CB ILE A 3 6.717 -4.059 0.390 1.00 0.48 C ATOM 42 CG1 ILE A 3 6.089 -3.718 -0.973 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.886 -3.165 0.838 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.332 -2.391 -0.995 1.00 0.72 C ATOM 0 H ILE A 3 7.430 -6.080 -1.628 1.00 0.44 H new ATOM 0 HA ILE A 3 7.700 -5.601 1.223 1.00 0.42 H new ATOM 0 HB ILE A 3 5.984 -3.856 1.171 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.876 -3.688 -1.727 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.406 -4.519 -1.257 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.559 -2.126 0.866 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.216 -3.468 1.832 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.712 -3.267 0.135 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.920 -2.224 -1.990 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.521 -2.422 -0.267 1.00 0.72 H new ATOM 0 HD13 ILE A 3 6.014 -1.579 -0.744 1.00 0.72 H new ATOM 56 N PHE A 4 5.147 -6.422 1.487 1.00 0.37 N ATOM 57 CA PHE A 4 3.892 -7.064 1.727 1.00 0.38 C ATOM 58 C PHE A 4 2.843 -6.075 2.105 1.00 0.39 C ATOM 59 O PHE A 4 2.982 -5.172 2.929 1.00 0.60 O ATOM 60 CB PHE A 4 4.036 -8.129 2.828 1.00 0.45 C ATOM 61 CG PHE A 4 5.144 -9.115 2.690 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.312 -10.009 1.658 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.085 -9.095 3.692 1.00 1.30 C ATOM 64 CE1 PHE A 4 6.413 -10.825 1.552 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.236 -9.833 3.542 1.00 1.40 C ATOM 66 CZ PHE A 4 7.392 -10.730 2.512 1.00 0.85 C ATOM 0 H PHE A 4 5.469 -5.935 2.323 1.00 0.37 H new ATOM 0 HA PHE A 4 3.583 -7.550 0.801 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.161 -7.614 3.780 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.099 -8.682 2.886 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.546 -10.072 0.899 1.00 1.16 H new ATOM 0 HD2 PHE A 4 5.923 -8.508 4.584 1.00 1.30 H new ATOM 0 HE1 PHE A 4 6.507 -11.524 0.734 1.00 1.23 H new ATOM 0 HE2 PHE A 4 8.039 -9.704 4.253 1.00 1.40 H new ATOM 0 HZ PHE A 4 8.273 -11.352 2.458 1.00 0.85 H new ATOM 76 N VAL A 5 1.725 -6.234 1.376 1.00 0.35 N ATOM 77 CA VAL A 5 0.519 -5.512 1.639 1.00 0.35 C ATOM 78 C VAL A 5 -0.491 -6.460 2.188 1.00 0.35 C ATOM 79 O VAL A 5 -0.916 -7.451 1.595 1.00 0.46 O ATOM 80 CB VAL A 5 0.024 -4.667 0.503 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.107 -3.669 0.802 1.00 0.58 C ATOM 82 CG2 VAL A 5 1.114 -3.768 -0.105 1.00 0.56 C ATOM 0 H VAL A 5 1.657 -6.877 0.587 1.00 0.35 H new ATOM 0 HA VAL A 5 0.735 -4.753 2.391 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.334 -5.459 -0.155 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.364 -3.127 -0.108 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -1.983 -4.209 1.162 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -0.777 -2.963 1.564 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.690 -3.183 -0.921 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.500 -3.095 0.661 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.926 -4.388 -0.486 1.00 0.56 H new ATOM 92 N LYS A 6 -0.998 -6.192 3.404 1.00 0.36 N ATOM 93 CA LYS A 6 -2.050 -6.936 4.023 1.00 0.39 C ATOM 94 C LYS A 6 -3.385 -6.299 3.842 1.00 0.46 C ATOM 95 O LYS A 6 -3.504 -5.105 4.114 1.00 0.53 O ATOM 96 CB LYS A 6 -1.658 -7.153 5.495 1.00 0.54 C ATOM 97 CG LYS A 6 -2.447 -8.198 6.285 1.00 1.22 C ATOM 98 CD LYS A 6 -2.068 -9.659 6.032 1.00 1.37 C ATOM 99 CE LYS A 6 -0.656 -10.002 6.514 1.00 1.93 C ATOM 100 NZ LYS A 6 -0.400 -11.453 6.385 1.00 2.09 N ATOM 0 H LYS A 6 -0.659 -5.422 3.981 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.164 -7.906 3.539 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -0.605 -7.432 5.526 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -1.750 -6.198 6.013 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -2.323 -7.990 7.348 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -3.506 -8.073 6.057 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -2.785 -10.307 6.535 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -2.143 -9.869 4.965 1.00 1.37 H new ATOM 0 HE2 LYS A 6 0.078 -9.445 5.932 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -0.537 -9.697 7.554 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 0.579 -11.659 6.669 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -1.056 -11.977 6.999 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -0.543 -11.744 5.397 1.00 2.09 H new ATOM 114 N THR A 7 -4.338 -7.051 3.263 1.00 0.58 N ATOM 115 CA THR A 7 -5.708 -6.643 3.218 1.00 0.78 C ATOM 116 C THR A 7 -6.474 -6.851 4.479 1.00 0.94 C ATOM 117 O THR A 7 -6.105 -7.464 5.480 1.00 0.99 O ATOM 118 CB THR A 7 -6.515 -7.207 2.086 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.844 -8.567 2.327 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.648 -7.152 0.817 1.00 0.92 C ATOM 0 H THR A 7 -4.156 -7.952 2.821 1.00 0.58 H new ATOM 0 HA THR A 7 -5.582 -5.573 3.053 1.00 0.78 H new ATOM 0 HB THR A 7 -7.434 -6.630 1.981 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.371 -8.914 1.577 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.210 -7.557 -0.025 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.375 -6.118 0.608 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.744 -7.743 0.968 1.00 0.92 H new ATOM 128 N LEU A 8 -7.731 -6.372 4.500 1.00 1.17 N ATOM 129 CA LEU A 8 -8.596 -6.527 5.629 1.00 1.39 C ATOM 130 C LEU A 8 -9.065 -7.914 5.905 1.00 1.44 C ATOM 131 O LEU A 8 -9.060 -8.391 7.039 1.00 1.60 O ATOM 132 CB LEU A 8 -9.845 -5.635 5.538 1.00 1.66 C ATOM 133 CG LEU A 8 -10.684 -5.544 6.825 1.00 2.11 C ATOM 134 CD1 LEU A 8 -9.856 -5.102 8.043 1.00 2.53 C ATOM 135 CD2 LEU A 8 -11.937 -4.678 6.613 1.00 2.43 C ATOM 0 H LEU A 8 -8.154 -5.869 3.720 1.00 1.17 H new ATOM 0 HA LEU A 8 -7.948 -6.226 6.452 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -9.533 -4.629 5.255 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.481 -6.009 4.735 1.00 1.66 H new ATOM 0 HG LEU A 8 -11.027 -6.552 7.057 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -10.499 -5.055 8.922 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -9.054 -5.819 8.218 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -9.427 -4.118 7.854 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -12.509 -4.633 7.540 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -11.638 -3.671 6.321 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -12.553 -5.115 5.827 1.00 2.43 H new ATOM 147 N THR A 9 -9.437 -8.582 4.798 1.00 1.41 N ATOM 148 CA THR A 9 -9.981 -9.901 4.704 1.00 1.51 C ATOM 149 C THR A 9 -8.932 -10.929 4.953 1.00 1.37 C ATOM 150 O THR A 9 -9.255 -12.010 5.440 1.00 1.62 O ATOM 151 CB THR A 9 -10.763 -10.225 3.465 1.00 1.65 C ATOM 152 OG1 THR A 9 -10.048 -9.635 2.389 1.00 1.89 O ATOM 153 CG2 THR A 9 -12.146 -9.569 3.613 1.00 2.08 C ATOM 0 H THR A 9 -9.346 -8.152 3.877 1.00 1.41 H new ATOM 0 HA THR A 9 -10.732 -9.923 5.494 1.00 1.51 H new ATOM 0 HB THR A 9 -10.890 -11.295 3.299 1.00 1.65 H new ATOM 0 HG1 THR A 9 -10.515 -9.817 1.547 1.00 1.89 H new ATOM 0 HG21 THR A 9 -12.746 -9.782 2.729 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.645 -9.968 4.496 1.00 2.08 H new ATOM 0 HG23 THR A 9 -12.028 -8.491 3.720 1.00 2.08 H new ATOM 161 N GLY A 10 -7.703 -10.768 4.431 1.00 1.18 N ATOM 162 CA GLY A 10 -6.713 -11.692 4.890 1.00 1.22 C ATOM 163 C GLY A 10 -5.697 -12.119 3.887 1.00 0.99 C ATOM 164 O GLY A 10 -4.948 -13.078 4.065 1.00 1.31 O ATOM 0 H GLY A 10 -7.410 -10.066 3.752 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -6.192 -11.244 5.736 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -7.221 -12.581 5.263 1.00 1.22 H new ATOM 168 N LYS A 11 -5.695 -11.479 2.704 1.00 0.73 N ATOM 169 CA LYS A 11 -4.842 -11.817 1.606 1.00 0.60 C ATOM 170 C LYS A 11 -3.653 -10.934 1.769 1.00 0.51 C ATOM 171 O LYS A 11 -3.713 -9.723 1.977 1.00 0.63 O ATOM 172 CB LYS A 11 -5.587 -11.553 0.286 1.00 0.75 C ATOM 173 CG LYS A 11 -4.947 -12.228 -0.928 1.00 0.87 C ATOM 174 CD LYS A 11 -3.978 -11.312 -1.680 1.00 1.04 C ATOM 175 CE LYS A 11 -3.195 -11.915 -2.848 1.00 1.30 C ATOM 176 NZ LYS A 11 -4.102 -12.578 -3.811 1.00 1.40 N ATOM 0 H LYS A 11 -6.314 -10.693 2.504 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.546 -12.866 1.586 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.615 -11.901 0.384 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.630 -10.478 0.112 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -4.414 -13.121 -0.601 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -5.731 -12.556 -1.610 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -4.545 -10.462 -2.059 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -3.259 -10.920 -0.960 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -2.631 -11.132 -3.355 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -2.470 -12.636 -2.470 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -3.581 -12.798 -4.684 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -4.467 -13.458 -3.395 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -4.896 -11.944 -4.032 1.00 1.40 H new ATOM 190 N THR A 12 -2.461 -11.540 1.629 1.00 0.49 N ATOM 191 CA THR A 12 -1.196 -10.875 1.566 1.00 0.48 C ATOM 192 C THR A 12 -0.826 -10.770 0.127 1.00 0.52 C ATOM 193 O THR A 12 -0.803 -11.743 -0.627 1.00 0.72 O ATOM 194 CB THR A 12 -0.073 -11.534 2.310 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.444 -11.934 3.622 1.00 0.77 O ATOM 196 CG2 THR A 12 1.156 -10.616 2.425 1.00 0.78 C ATOM 0 H THR A 12 -2.375 -12.554 1.555 1.00 0.49 H new ATOM 0 HA THR A 12 -1.327 -9.911 2.058 1.00 0.48 H new ATOM 0 HB THR A 12 0.174 -12.418 1.722 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.187 -12.608 3.949 1.00 0.77 H new ATOM 0 HG21 THR A 12 1.946 -11.132 2.971 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.513 -10.359 1.428 1.00 0.78 H new ATOM 0 HG23 THR A 12 0.882 -9.706 2.958 1.00 0.78 H new ATOM 204 N ILE A 13 -0.595 -9.512 -0.288 1.00 0.48 N ATOM 205 CA ILE A 13 -0.141 -9.123 -1.587 1.00 0.55 C ATOM 206 C ILE A 13 1.322 -8.837 -1.548 1.00 0.51 C ATOM 207 O ILE A 13 1.818 -7.812 -1.084 1.00 0.56 O ATOM 208 CB ILE A 13 -0.912 -7.944 -2.101 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.357 -7.846 -1.582 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.796 -7.916 -3.634 1.00 1.13 C ATOM 211 CD1 ILE A 13 -3.148 -6.641 -2.090 1.00 1.55 C ATOM 0 H ILE A 13 -0.736 -8.711 0.328 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.316 -9.948 -2.278 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.462 -7.038 -1.694 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.890 -8.755 -1.862 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.334 -7.813 -0.493 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -1.352 -7.064 -4.025 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.253 -7.827 -3.918 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -1.207 -8.837 -4.047 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -4.153 -6.661 -1.668 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.646 -5.722 -1.787 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -3.210 -6.679 -3.178 1.00 1.55 H new ATOM 223 N THR A 14 2.112 -9.863 -1.911 1.00 0.55 N ATOM 224 CA THR A 14 3.539 -9.816 -1.993 1.00 0.54 C ATOM 225 C THR A 14 3.835 -9.080 -3.253 1.00 0.55 C ATOM 226 O THR A 14 3.349 -9.477 -4.311 1.00 0.72 O ATOM 227 CB THR A 14 4.192 -11.153 -2.179 1.00 0.67 C ATOM 228 OG1 THR A 14 4.000 -11.981 -1.043 1.00 1.08 O ATOM 229 CG2 THR A 14 5.717 -11.038 -2.356 1.00 1.03 C ATOM 0 H THR A 14 1.733 -10.776 -2.161 1.00 0.55 H new ATOM 0 HA THR A 14 3.908 -9.379 -1.065 1.00 0.54 H new ATOM 0 HB THR A 14 3.729 -11.575 -3.071 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.499 -11.615 -0.283 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.144 -12.032 -2.487 1.00 1.03 H new ATOM 0 HG22 THR A 14 5.937 -10.430 -3.234 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.152 -10.570 -1.473 1.00 1.03 H new ATOM 237 N LEU A 15 4.460 -7.889 -3.200 1.00 0.50 N ATOM 238 CA LEU A 15 4.760 -7.025 -4.299 1.00 0.55 C ATOM 239 C LEU A 15 6.223 -6.776 -4.437 1.00 0.52 C ATOM 240 O LEU A 15 6.931 -7.146 -3.500 1.00 0.58 O ATOM 241 CB LEU A 15 4.105 -5.644 -4.121 1.00 0.69 C ATOM 242 CG LEU A 15 2.587 -5.568 -3.883 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.105 -4.124 -3.662 1.00 1.38 C ATOM 244 CD2 LEU A 15 1.814 -6.157 -5.075 1.00 1.55 C ATOM 0 H LEU A 15 4.781 -7.500 -2.313 1.00 0.50 H new ATOM 0 HA LEU A 15 4.375 -7.537 -5.180 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.596 -5.152 -3.281 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.329 -5.055 -5.011 1.00 0.69 H new ATOM 0 HG LEU A 15 2.391 -6.149 -2.982 1.00 0.76 H new ATOM 0 HD11 LEU A 15 1.027 -4.121 -3.498 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.606 -3.703 -2.790 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.340 -3.523 -4.541 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.743 -6.092 -4.882 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.055 -5.596 -5.978 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.095 -7.201 -5.211 1.00 1.55 H new ATOM 256 N GLU A 16 6.677 -6.122 -5.521 1.00 0.59 N ATOM 257 CA GLU A 16 8.018 -5.640 -5.656 1.00 0.63 C ATOM 258 C GLU A 16 7.884 -4.201 -6.020 1.00 0.65 C ATOM 259 O GLU A 16 7.110 -3.855 -6.911 1.00 0.81 O ATOM 260 CB GLU A 16 8.839 -6.311 -6.771 1.00 0.76 C ATOM 261 CG GLU A 16 9.161 -7.788 -6.540 1.00 1.41 C ATOM 262 CD GLU A 16 9.702 -8.587 -7.718 1.00 1.52 C ATOM 263 OE1 GLU A 16 9.935 -8.031 -8.824 1.00 1.95 O ATOM 264 OE2 GLU A 16 9.955 -9.803 -7.501 1.00 1.92 O ATOM 0 H GLU A 16 6.091 -5.921 -6.332 1.00 0.59 H new ATOM 0 HA GLU A 16 8.544 -5.845 -4.724 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.293 -6.217 -7.710 1.00 0.76 H new ATOM 0 HB3 GLU A 16 9.775 -5.765 -6.890 1.00 0.76 H new ATOM 0 HG2 GLU A 16 9.888 -7.850 -5.730 1.00 1.41 H new ATOM 0 HG3 GLU A 16 8.253 -8.279 -6.191 1.00 1.41 H new ATOM 271 N VAL A 17 8.653 -3.347 -5.321 1.00 0.61 N ATOM 272 CA VAL A 17 8.716 -1.923 -5.426 1.00 0.63 C ATOM 273 C VAL A 17 10.140 -1.501 -5.302 1.00 0.65 C ATOM 274 O VAL A 17 10.972 -2.288 -4.850 1.00 0.76 O ATOM 275 CB VAL A 17 7.859 -1.151 -4.467 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.381 -1.549 -4.604 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.345 -1.534 -3.059 1.00 0.92 C ATOM 0 H VAL A 17 9.296 -3.694 -4.609 1.00 0.61 H new ATOM 0 HA VAL A 17 8.299 -1.679 -6.403 1.00 0.63 H new ATOM 0 HB VAL A 17 7.937 -0.082 -4.663 1.00 0.70 H new ATOM 0 HG11 VAL A 17 5.782 -0.974 -3.897 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.041 -1.343 -5.619 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.270 -2.613 -4.393 1.00 0.96 H new ATOM 0 HG21 VAL A 17 7.756 -1.001 -2.313 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.228 -2.608 -2.913 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.396 -1.265 -2.951 1.00 0.92 H new ATOM 287 N GLU A 18 10.510 -0.237 -5.573 1.00 0.68 N ATOM 288 CA GLU A 18 11.746 0.354 -5.162 1.00 0.74 C ATOM 289 C GLU A 18 11.480 1.281 -4.026 1.00 0.71 C ATOM 290 O GLU A 18 10.347 1.653 -3.726 1.00 0.74 O ATOM 291 CB GLU A 18 12.302 1.233 -6.293 1.00 0.88 C ATOM 292 CG GLU A 18 12.773 0.383 -7.475 1.00 1.16 C ATOM 293 CD GLU A 18 13.749 -0.688 -7.008 1.00 1.71 C ATOM 294 OE1 GLU A 18 14.693 -0.332 -6.253 1.00 2.35 O ATOM 295 OE2 GLU A 18 13.582 -1.858 -7.442 1.00 2.33 O ATOM 0 H GLU A 18 9.920 0.403 -6.104 1.00 0.68 H new ATOM 0 HA GLU A 18 12.441 -0.443 -4.896 1.00 0.74 H new ATOM 0 HB2 GLU A 18 11.533 1.930 -6.627 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.133 1.830 -5.918 1.00 0.88 H new ATOM 0 HG2 GLU A 18 11.915 -0.085 -7.959 1.00 1.16 H new ATOM 0 HG3 GLU A 18 13.251 1.019 -8.220 1.00 1.16 H new ATOM 302 N PRO A 19 12.373 1.696 -3.177 1.00 0.74 N ATOM 303 CA PRO A 19 12.066 2.504 -2.033 1.00 0.74 C ATOM 304 C PRO A 19 11.689 3.853 -2.541 1.00 0.70 C ATOM 305 O PRO A 19 11.163 4.667 -1.784 1.00 0.74 O ATOM 306 CB PRO A 19 13.315 2.500 -1.154 1.00 0.86 C ATOM 307 CG PRO A 19 14.410 1.866 -2.025 1.00 0.95 C ATOM 308 CD PRO A 19 13.666 1.035 -3.084 1.00 0.82 C ATOM 0 HA PRO A 19 11.233 2.141 -1.431 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.588 3.511 -0.850 1.00 0.86 H new ATOM 0 HB3 PRO A 19 13.154 1.926 -0.242 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.031 2.630 -2.492 1.00 0.95 H new ATOM 0 HG3 PRO A 19 15.072 1.238 -1.428 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.190 1.039 -4.040 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.565 -0.007 -2.780 1.00 0.82 H new ATOM 316 N SER A 20 12.073 4.169 -3.792 1.00 0.70 N ATOM 317 CA SER A 20 11.851 5.447 -4.393 1.00 0.74 C ATOM 318 C SER A 20 10.596 5.630 -5.176 1.00 0.71 C ATOM 319 O SER A 20 10.409 6.615 -5.888 1.00 0.80 O ATOM 320 CB SER A 20 13.074 5.777 -5.266 1.00 0.89 C ATOM 321 OG SER A 20 14.260 5.355 -4.610 1.00 1.45 O ATOM 0 H SER A 20 12.555 3.511 -4.405 1.00 0.70 H new ATOM 0 HA SER A 20 11.717 6.137 -3.560 1.00 0.74 H new ATOM 0 HB2 SER A 20 12.986 5.282 -6.233 1.00 0.89 H new ATOM 0 HB3 SER A 20 13.116 6.849 -5.459 1.00 0.89 H new ATOM 0 HG SER A 20 15.036 5.565 -5.170 1.00 1.45 H new ATOM 327 N ASP A 21 9.698 4.634 -5.089 1.00 0.70 N ATOM 328 CA ASP A 21 8.388 4.712 -5.658 1.00 0.73 C ATOM 329 C ASP A 21 7.398 5.370 -4.758 1.00 0.64 C ATOM 330 O ASP A 21 7.520 5.239 -3.542 1.00 0.66 O ATOM 331 CB ASP A 21 7.890 3.286 -5.944 1.00 0.87 C ATOM 332 CG ASP A 21 8.463 2.790 -7.264 1.00 1.05 C ATOM 333 OD1 ASP A 21 8.445 3.602 -8.227 1.00 1.69 O ATOM 334 OD2 ASP A 21 8.685 1.566 -7.462 1.00 1.50 O ATOM 0 H ASP A 21 9.886 3.752 -4.612 1.00 0.70 H new ATOM 0 HA ASP A 21 8.468 5.313 -6.564 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.188 2.619 -5.135 1.00 0.87 H new ATOM 0 HB3 ASP A 21 6.801 3.273 -5.983 1.00 0.87 H new ATOM 339 N THR A 22 6.392 6.031 -5.360 1.00 0.63 N ATOM 340 CA THR A 22 5.279 6.611 -4.677 1.00 0.58 C ATOM 341 C THR A 22 4.246 5.611 -4.284 1.00 0.53 C ATOM 342 O THR A 22 4.158 4.493 -4.791 1.00 0.58 O ATOM 343 CB THR A 22 4.690 7.765 -5.432 1.00 0.63 C ATOM 344 OG1 THR A 22 4.267 7.390 -6.735 1.00 0.70 O ATOM 345 CG2 THR A 22 5.699 8.894 -5.701 1.00 0.75 C ATOM 0 H THR A 22 6.354 6.167 -6.370 1.00 0.63 H new ATOM 0 HA THR A 22 5.678 7.010 -3.744 1.00 0.58 H new ATOM 0 HB THR A 22 3.872 8.091 -4.790 1.00 0.63 H new ATOM 0 HG1 THR A 22 4.751 6.586 -7.017 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.208 9.697 -6.251 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.075 9.280 -4.753 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.530 8.506 -6.290 1.00 0.75 H new ATOM 353 N ILE A 23 3.425 6.030 -3.304 1.00 0.51 N ATOM 354 CA ILE A 23 2.227 5.385 -2.860 1.00 0.48 C ATOM 355 C ILE A 23 1.251 5.298 -3.983 1.00 0.48 C ATOM 356 O ILE A 23 0.632 4.260 -4.211 1.00 0.51 O ATOM 357 CB ILE A 23 1.686 6.058 -1.635 1.00 0.52 C ATOM 358 CG1 ILE A 23 2.721 6.153 -0.501 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.327 5.435 -1.270 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.359 4.846 -0.033 1.00 0.73 C ATOM 0 H ILE A 23 3.614 6.886 -2.783 1.00 0.51 H new ATOM 0 HA ILE A 23 2.445 4.360 -2.560 1.00 0.48 H new ATOM 0 HB ILE A 23 1.486 7.109 -1.843 1.00 0.52 H new ATOM 0 HG12 ILE A 23 3.518 6.822 -0.825 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.241 6.622 0.358 1.00 0.60 H new ATOM 0 HG21 ILE A 23 -0.069 5.922 -0.379 1.00 0.61 H new ATOM 0 HG22 ILE A 23 -0.369 5.570 -2.098 1.00 0.61 H new ATOM 0 HG23 ILE A 23 0.456 4.370 -1.074 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.068 5.054 0.768 1.00 0.73 H new ATOM 0 HD12 ILE A 23 2.584 4.174 0.334 1.00 0.73 H new ATOM 0 HD13 ILE A 23 3.881 4.377 -0.867 1.00 0.73 H new ATOM 372 N GLU A 24 1.239 6.306 -4.874 1.00 0.50 N ATOM 373 CA GLU A 24 0.700 6.140 -6.188 1.00 0.53 C ATOM 374 C GLU A 24 1.125 4.920 -6.933 1.00 0.50 C ATOM 375 O GLU A 24 0.261 4.239 -7.483 1.00 0.55 O ATOM 376 CB GLU A 24 0.763 7.463 -6.968 1.00 0.64 C ATOM 377 CG GLU A 24 -0.486 7.573 -7.846 1.00 0.95 C ATOM 378 CD GLU A 24 -0.522 8.599 -8.969 1.00 1.05 C ATOM 379 OE1 GLU A 24 0.504 9.089 -9.511 1.00 1.56 O ATOM 380 OE2 GLU A 24 -1.667 8.895 -9.405 1.00 1.62 O ATOM 0 H GLU A 24 1.604 7.239 -4.683 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.355 5.902 -6.056 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.816 8.306 -6.279 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.662 7.497 -7.583 1.00 0.64 H new ATOM 0 HG2 GLU A 24 -0.659 6.594 -8.292 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -1.331 7.778 -7.189 1.00 0.95 H new ATOM 387 N ASN A 25 2.417 4.551 -6.984 1.00 0.51 N ATOM 388 CA ASN A 25 2.856 3.410 -7.725 1.00 0.52 C ATOM 389 C ASN A 25 2.579 2.073 -7.128 1.00 0.47 C ATOM 390 O ASN A 25 2.240 1.084 -7.775 1.00 0.53 O ATOM 391 CB ASN A 25 4.369 3.396 -7.999 1.00 0.64 C ATOM 392 CG ASN A 25 4.810 4.659 -8.727 1.00 1.23 C ATOM 393 OD1 ASN A 25 5.545 5.475 -8.174 1.00 2.13 O ATOM 394 ND2 ASN A 25 4.346 4.815 -9.996 1.00 1.57 N ATOM 0 H ASN A 25 3.166 5.050 -6.505 1.00 0.51 H new ATOM 0 HA ASN A 25 2.258 3.542 -8.627 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.911 3.308 -7.057 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.625 2.521 -8.596 1.00 0.64 H new ATOM 0 HD21 ASN A 25 4.606 5.640 -10.536 1.00 1.57 H new ATOM 0 HD22 ASN A 25 3.738 4.107 -10.407 1.00 1.57 H new ATOM 401 N VAL A 26 2.684 2.096 -5.788 1.00 0.45 N ATOM 402 CA VAL A 26 2.340 0.991 -4.948 1.00 0.44 C ATOM 403 C VAL A 26 0.921 0.581 -5.144 1.00 0.40 C ATOM 404 O VAL A 26 0.600 -0.596 -5.302 1.00 0.44 O ATOM 405 CB VAL A 26 2.542 1.171 -3.473 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.240 -0.077 -2.627 1.00 0.60 C ATOM 407 CG2 VAL A 26 4.031 1.534 -3.337 1.00 0.62 C ATOM 0 H VAL A 26 3.019 2.910 -5.272 1.00 0.45 H new ATOM 0 HA VAL A 26 3.050 0.231 -5.274 1.00 0.44 H new ATOM 0 HB VAL A 26 1.851 1.926 -3.098 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.414 0.146 -1.574 1.00 0.60 H new ATOM 0 HG12 VAL A 26 1.200 -0.370 -2.769 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.892 -0.893 -2.937 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.274 1.686 -2.285 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.641 0.724 -3.737 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.234 2.450 -3.892 1.00 0.62 H new ATOM 417 N LYS A 27 -0.046 1.516 -5.157 1.00 0.40 N ATOM 418 CA LYS A 27 -1.403 1.259 -5.526 1.00 0.41 C ATOM 419 C LYS A 27 -1.759 0.700 -6.861 1.00 0.38 C ATOM 420 O LYS A 27 -2.696 -0.075 -7.045 1.00 0.42 O ATOM 421 CB LYS A 27 -2.307 2.442 -5.137 1.00 0.51 C ATOM 422 CG LYS A 27 -2.188 2.738 -3.641 1.00 0.76 C ATOM 423 CD LYS A 27 -3.086 3.862 -3.119 1.00 0.82 C ATOM 424 CE LYS A 27 -2.969 5.174 -3.896 1.00 1.22 C ATOM 425 NZ LYS A 27 -4.050 6.102 -3.494 1.00 1.11 N ATOM 0 H LYS A 27 0.124 2.488 -4.901 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.594 0.368 -4.928 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -2.028 3.325 -5.712 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.343 2.213 -5.387 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.418 1.827 -3.089 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.151 2.992 -3.420 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -4.123 3.527 -3.149 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -2.842 4.050 -2.073 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -1.998 5.632 -3.708 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -3.027 4.978 -4.967 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.885 7.035 -3.924 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -4.966 5.729 -3.817 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -4.060 6.195 -2.458 1.00 1.11 H new ATOM 439 N ALA A 28 -0.949 0.997 -7.893 1.00 0.39 N ATOM 440 CA ALA A 28 -1.019 0.381 -9.182 1.00 0.39 C ATOM 441 C ALA A 28 -0.480 -1.009 -9.190 1.00 0.36 C ATOM 442 O ALA A 28 -1.038 -1.894 -9.837 1.00 0.42 O ATOM 443 CB ALA A 28 -0.167 1.198 -10.167 1.00 0.51 C ATOM 0 H ALA A 28 -0.212 1.699 -7.826 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.072 0.349 -9.461 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.212 0.739 -11.155 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.551 2.216 -10.223 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.867 1.219 -9.823 1.00 0.51 H new ATOM 449 N LYS A 29 0.542 -1.298 -8.365 1.00 0.39 N ATOM 450 CA LYS A 29 1.019 -2.610 -8.055 1.00 0.43 C ATOM 451 C LYS A 29 0.004 -3.476 -7.392 1.00 0.44 C ATOM 452 O LYS A 29 0.189 -4.692 -7.382 1.00 0.54 O ATOM 453 CB LYS A 29 2.371 -2.527 -7.325 1.00 0.54 C ATOM 454 CG LYS A 29 3.523 -1.951 -8.150 1.00 0.65 C ATOM 455 CD LYS A 29 3.938 -2.696 -9.420 1.00 1.08 C ATOM 456 CE LYS A 29 5.262 -2.206 -10.009 1.00 1.24 C ATOM 457 NZ LYS A 29 5.762 -3.093 -11.083 1.00 1.44 N ATOM 0 H LYS A 29 1.068 -0.568 -7.884 1.00 0.39 H new ATOM 0 HA LYS A 29 1.201 -3.132 -8.995 1.00 0.43 H new ATOM 0 HB2 LYS A 29 2.246 -1.917 -6.430 1.00 0.54 H new ATOM 0 HB3 LYS A 29 2.648 -3.527 -6.993 1.00 0.54 H new ATOM 0 HG2 LYS A 29 3.255 -0.933 -8.432 1.00 0.65 H new ATOM 0 HG3 LYS A 29 4.397 -1.883 -7.502 1.00 0.65 H new ATOM 0 HD2 LYS A 29 4.020 -3.760 -9.197 1.00 1.08 H new ATOM 0 HD3 LYS A 29 3.154 -2.587 -10.169 1.00 1.08 H new ATOM 0 HE2 LYS A 29 5.130 -1.199 -10.405 1.00 1.24 H new ATOM 0 HE3 LYS A 29 6.008 -2.142 -9.217 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.661 -2.720 -11.451 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 5.914 -4.049 -10.702 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 5.064 -3.134 -11.852 1.00 1.44 H new ATOM 471 N ILE A 30 -1.082 -2.913 -6.835 1.00 0.41 N ATOM 472 CA ILE A 30 -2.092 -3.710 -6.212 1.00 0.44 C ATOM 473 C ILE A 30 -3.217 -3.902 -7.171 1.00 0.45 C ATOM 474 O ILE A 30 -3.902 -4.918 -7.278 1.00 0.56 O ATOM 475 CB ILE A 30 -2.533 -3.078 -4.925 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.410 -3.079 -3.875 1.00 0.52 C ATOM 477 CG2 ILE A 30 -3.778 -3.889 -4.528 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.859 -2.290 -2.646 1.00 1.32 C ATOM 0 H ILE A 30 -1.261 -1.909 -6.816 1.00 0.41 H new ATOM 0 HA ILE A 30 -1.696 -4.693 -5.956 1.00 0.44 H new ATOM 0 HB ILE A 30 -2.773 -2.019 -5.018 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.163 -4.102 -3.593 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.506 -2.637 -4.294 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.180 -3.503 -3.591 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.533 -3.803 -5.310 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -3.505 -4.936 -4.401 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -1.062 -2.291 -1.902 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -2.084 -1.263 -2.935 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.751 -2.752 -2.223 1.00 1.32 H new ATOM 490 N GLN A 31 -3.508 -2.861 -7.973 1.00 0.41 N ATOM 491 CA GLN A 31 -4.447 -2.833 -9.050 1.00 0.48 C ATOM 492 C GLN A 31 -4.368 -4.020 -9.949 1.00 0.52 C ATOM 493 O GLN A 31 -5.337 -4.722 -10.237 1.00 0.66 O ATOM 494 CB GLN A 31 -4.554 -1.514 -9.835 1.00 0.52 C ATOM 495 CG GLN A 31 -5.655 -1.523 -10.896 1.00 0.70 C ATOM 496 CD GLN A 31 -5.821 -0.116 -11.454 1.00 0.97 C ATOM 497 OE1 GLN A 31 -6.830 0.500 -11.116 1.00 1.70 O ATOM 498 NE2 GLN A 31 -4.836 0.418 -12.224 1.00 1.43 N ATOM 0 H GLN A 31 -3.043 -1.961 -7.855 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.396 -2.895 -8.517 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -4.741 -0.699 -9.136 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.598 -1.308 -10.317 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.400 -2.217 -11.697 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.593 -1.868 -10.461 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -4.021 -0.144 -12.472 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -4.912 1.380 -12.554 1.00 1.43 H new ATOM 507 N ASP A 32 -3.154 -4.361 -10.415 1.00 0.50 N ATOM 508 CA ASP A 32 -2.938 -5.540 -11.196 1.00 0.60 C ATOM 509 C ASP A 32 -3.224 -6.869 -10.588 1.00 0.65 C ATOM 510 O ASP A 32 -3.569 -7.809 -11.304 1.00 0.81 O ATOM 511 CB ASP A 32 -1.648 -5.490 -12.031 1.00 0.67 C ATOM 512 CG ASP A 32 -0.361 -5.898 -11.328 1.00 0.91 C ATOM 513 OD1 ASP A 32 -0.111 -7.075 -10.954 1.00 1.51 O ATOM 514 OD2 ASP A 32 0.365 -4.922 -11.001 1.00 1.55 O ATOM 0 H ASP A 32 -2.311 -3.812 -10.248 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.776 -5.480 -11.890 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.780 -6.135 -12.900 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -1.524 -4.474 -12.405 1.00 0.67 H new ATOM 519 N LYS A 33 -3.134 -6.940 -9.247 1.00 0.62 N ATOM 520 CA LYS A 33 -3.326 -8.082 -8.407 1.00 0.73 C ATOM 521 C LYS A 33 -4.774 -8.217 -8.087 1.00 0.69 C ATOM 522 O LYS A 33 -5.385 -9.159 -8.588 1.00 0.83 O ATOM 523 CB LYS A 33 -2.551 -7.999 -7.081 1.00 0.85 C ATOM 524 CG LYS A 33 -1.033 -7.912 -7.246 1.00 1.31 C ATOM 525 CD LYS A 33 -0.310 -9.250 -7.415 1.00 1.71 C ATOM 526 CE LYS A 33 0.898 -9.282 -8.354 1.00 2.26 C ATOM 527 NZ LYS A 33 0.554 -9.367 -9.790 1.00 2.62 N ATOM 0 H LYS A 33 -2.903 -6.112 -8.698 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.948 -8.942 -8.960 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -2.895 -7.126 -6.526 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.790 -8.875 -6.478 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.815 -7.289 -8.113 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -0.619 -7.403 -6.376 1.00 1.31 H new ATOM 0 HD2 LYS A 33 0.019 -9.582 -6.430 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -1.034 -9.982 -7.772 1.00 1.71 H new ATOM 0 HE2 LYS A 33 1.495 -8.385 -8.188 1.00 2.26 H new ATOM 0 HE3 LYS A 33 1.524 -10.135 -8.092 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 1.423 -9.486 -10.349 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 -0.074 -10.180 -9.949 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 0.071 -8.494 -10.084 1.00 2.62 H new ATOM 541 N GLU A 34 -5.322 -7.432 -7.141 1.00 0.63 N ATOM 542 CA GLU A 34 -6.662 -7.616 -6.677 1.00 0.67 C ATOM 543 C GLU A 34 -7.773 -6.911 -7.377 1.00 0.69 C ATOM 544 O GLU A 34 -8.951 -7.088 -7.078 1.00 0.95 O ATOM 545 CB GLU A 34 -6.633 -7.325 -5.167 1.00 0.73 C ATOM 546 CG GLU A 34 -5.829 -8.262 -4.262 1.00 0.83 C ATOM 547 CD GLU A 34 -6.238 -9.724 -4.363 1.00 0.95 C ATOM 548 OE1 GLU A 34 -7.404 -10.012 -3.983 1.00 1.37 O ATOM 549 OE2 GLU A 34 -5.371 -10.577 -4.693 1.00 1.48 O ATOM 0 H GLU A 34 -4.829 -6.660 -6.693 1.00 0.63 H new ATOM 0 HA GLU A 34 -6.935 -8.643 -6.921 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.244 -6.316 -5.030 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.663 -7.320 -4.810 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.772 -8.173 -4.513 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -5.940 -7.935 -3.228 1.00 0.83 H new ATOM 556 N GLY A 35 -7.417 -5.944 -8.243 1.00 0.63 N ATOM 557 CA GLY A 35 -8.395 -5.313 -9.073 1.00 0.68 C ATOM 558 C GLY A 35 -9.013 -4.080 -8.509 1.00 0.76 C ATOM 559 O GLY A 35 -10.186 -3.813 -8.761 1.00 1.12 O ATOM 0 H GLY A 35 -6.464 -5.603 -8.367 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.930 -5.062 -10.027 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -9.187 -6.032 -9.283 1.00 0.68 H new ATOM 563 N ILE A 36 -8.359 -3.359 -7.581 1.00 0.70 N ATOM 564 CA ILE A 36 -8.929 -2.291 -6.819 1.00 0.76 C ATOM 565 C ILE A 36 -8.419 -1.009 -7.381 1.00 0.71 C ATOM 566 O ILE A 36 -7.191 -0.945 -7.373 1.00 0.73 O ATOM 567 CB ILE A 36 -8.514 -2.439 -5.386 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.524 -3.882 -4.852 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.324 -1.561 -4.416 1.00 1.55 C ATOM 570 CD1 ILE A 36 -8.003 -4.060 -3.427 1.00 1.16 C ATOM 0 H ILE A 36 -7.380 -3.530 -7.350 1.00 0.70 H new ATOM 0 HA ILE A 36 -10.018 -2.307 -6.868 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.480 -2.096 -5.414 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.545 -4.260 -4.897 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -7.925 -4.502 -5.519 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -8.969 -1.720 -3.398 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.199 -0.512 -4.684 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.379 -1.828 -4.478 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -8.054 -5.113 -3.150 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -6.969 -3.720 -3.373 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -8.614 -3.474 -2.740 1.00 1.16 H new ATOM 582 N PRO A 37 -9.150 0.035 -7.643 1.00 0.75 N ATOM 583 CA PRO A 37 -8.470 1.171 -8.195 1.00 0.79 C ATOM 584 C PRO A 37 -7.696 1.989 -7.219 1.00 0.75 C ATOM 585 O PRO A 37 -8.115 1.953 -6.063 1.00 0.75 O ATOM 586 CB PRO A 37 -9.689 1.944 -8.697 1.00 0.95 C ATOM 587 CG PRO A 37 -10.800 1.706 -7.663 1.00 1.02 C ATOM 588 CD PRO A 37 -10.563 0.221 -7.351 1.00 0.85 C ATOM 0 HA PRO A 37 -7.702 0.903 -8.921 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -9.465 3.007 -8.791 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -9.993 1.594 -9.683 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -10.692 2.339 -6.782 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.794 1.893 -8.069 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -10.792 -0.012 -6.311 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.189 -0.424 -7.968 1.00 0.85 H new ATOM 596 N PRO A 38 -6.719 2.805 -7.480 1.00 0.81 N ATOM 597 CA PRO A 38 -5.954 3.566 -6.535 1.00 0.85 C ATOM 598 C PRO A 38 -6.686 4.570 -5.711 1.00 0.89 C ATOM 599 O PRO A 38 -6.242 4.963 -4.634 1.00 0.99 O ATOM 600 CB PRO A 38 -4.971 4.305 -7.441 1.00 1.01 C ATOM 601 CG PRO A 38 -4.643 3.292 -8.549 1.00 1.25 C ATOM 602 CD PRO A 38 -6.046 2.704 -8.766 1.00 0.98 C ATOM 0 HA PRO A 38 -5.544 2.892 -5.783 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -5.413 5.214 -7.850 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.075 4.603 -6.897 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -4.242 3.765 -9.446 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -3.918 2.543 -8.232 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -6.587 3.255 -9.535 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -5.989 1.667 -9.098 1.00 0.98 H new ATOM 610 N ASP A 39 -7.790 5.022 -6.332 1.00 0.96 N ATOM 611 CA ASP A 39 -8.772 5.967 -5.900 1.00 1.11 C ATOM 612 C ASP A 39 -9.444 5.483 -4.661 1.00 1.00 C ATOM 613 O ASP A 39 -9.518 6.277 -3.725 1.00 1.14 O ATOM 614 CB ASP A 39 -9.859 6.515 -6.840 1.00 1.39 C ATOM 615 CG ASP A 39 -9.384 6.535 -8.285 1.00 1.73 C ATOM 616 OD1 ASP A 39 -9.413 5.451 -8.926 1.00 2.23 O ATOM 617 OD2 ASP A 39 -9.045 7.646 -8.778 1.00 2.25 O ATOM 0 H ASP A 39 -8.020 4.674 -7.263 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.123 6.835 -5.787 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -10.756 5.901 -6.759 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -10.134 7.524 -6.532 1.00 1.39 H new ATOM 622 N GLN A 40 -9.951 4.237 -4.649 1.00 0.87 N ATOM 623 CA GLN A 40 -10.580 3.676 -3.495 1.00 0.84 C ATOM 624 C GLN A 40 -9.507 3.329 -2.521 1.00 0.67 C ATOM 625 O GLN A 40 -9.691 3.468 -1.313 1.00 0.80 O ATOM 626 CB GLN A 40 -11.587 2.559 -3.819 1.00 0.95 C ATOM 627 CG GLN A 40 -12.468 2.230 -2.612 1.00 1.32 C ATOM 628 CD GLN A 40 -13.254 0.997 -3.036 1.00 1.48 C ATOM 629 OE1 GLN A 40 -12.816 -0.151 -3.027 1.00 1.70 O ATOM 630 NE2 GLN A 40 -14.525 1.330 -3.385 1.00 2.02 N ATOM 0 H GLN A 40 -9.924 3.610 -5.453 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.234 4.409 -3.023 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -12.215 2.865 -4.656 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.050 1.664 -4.134 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -11.867 2.031 -1.725 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -13.132 3.059 -2.368 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -14.819 2.307 -3.369 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -15.185 0.603 -3.663 1.00 2.02 H new ATOM 639 N GLN A 41 -8.410 2.726 -3.010 1.00 0.56 N ATOM 640 CA GLN A 41 -7.356 2.232 -2.178 1.00 0.51 C ATOM 641 C GLN A 41 -6.656 3.228 -1.318 1.00 0.49 C ATOM 642 O GLN A 41 -6.372 4.340 -1.763 1.00 0.65 O ATOM 643 CB GLN A 41 -6.200 1.674 -3.024 1.00 0.67 C ATOM 644 CG GLN A 41 -6.427 0.319 -3.698 1.00 0.69 C ATOM 645 CD GLN A 41 -5.111 -0.173 -4.284 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.132 -0.116 -3.541 1.00 0.66 O ATOM 647 NE2 GLN A 41 -4.998 -0.441 -5.613 1.00 0.61 N ATOM 0 H GLN A 41 -8.251 2.578 -4.007 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.894 1.511 -1.563 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.964 2.403 -3.799 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.321 1.592 -2.385 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.809 -0.401 -2.975 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.177 0.411 -4.483 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -5.833 -0.480 -6.198 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.079 -0.603 -6.024 1.00 0.61 H new ATOM 656 N ARG A 42 -6.360 2.893 -0.050 1.00 0.47 N ATOM 657 CA ARG A 42 -5.613 3.689 0.875 1.00 0.55 C ATOM 658 C ARG A 42 -4.668 2.828 1.639 1.00 0.46 C ATOM 659 O ARG A 42 -5.004 1.780 2.188 1.00 0.52 O ATOM 660 CB ARG A 42 -6.464 4.523 1.847 1.00 0.73 C ATOM 661 CG ARG A 42 -7.034 5.789 1.204 1.00 1.04 C ATOM 662 CD ARG A 42 -7.938 6.518 2.199 1.00 1.28 C ATOM 663 NE ARG A 42 -8.044 7.953 1.812 1.00 1.69 N ATOM 664 CZ ARG A 42 -8.432 8.865 2.751 1.00 2.19 C ATOM 665 NH1 ARG A 42 -9.267 8.463 3.754 1.00 2.34 N ATOM 666 NH2 ARG A 42 -7.978 10.146 2.617 1.00 2.78 N ATOM 0 H ARG A 42 -6.663 2.007 0.356 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.073 4.413 0.265 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.284 3.911 2.221 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -5.856 4.801 2.708 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -6.222 6.445 0.890 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -7.599 5.530 0.309 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -8.927 6.060 2.212 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -7.533 6.431 3.207 1.00 1.28 H new ATOM 0 HE ARG A 42 -7.830 8.250 0.860 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -9.590 7.496 3.792 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -9.568 9.130 4.465 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -7.371 10.393 1.835 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -8.246 10.856 3.299 1.00 2.78 H new ATOM 680 N LEU A 43 -3.401 3.282 1.630 1.00 0.46 N ATOM 681 CA LEU A 43 -2.384 2.644 2.406 1.00 0.42 C ATOM 682 C LEU A 43 -2.213 3.338 3.713 1.00 0.43 C ATOM 683 O LEU A 43 -2.258 4.561 3.847 1.00 0.55 O ATOM 684 CB LEU A 43 -1.025 2.377 1.739 1.00 0.55 C ATOM 685 CG LEU A 43 -1.256 1.445 0.537 1.00 0.65 C ATOM 686 CD1 LEU A 43 0.114 1.408 -0.160 1.00 1.17 C ATOM 687 CD2 LEU A 43 -1.635 -0.003 0.890 1.00 1.12 C ATOM 0 H LEU A 43 -3.083 4.086 1.089 1.00 0.46 H new ATOM 0 HA LEU A 43 -2.776 1.636 2.542 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -0.571 3.313 1.413 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.336 1.919 2.449 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.093 1.824 -0.050 1.00 0.65 H new ATOM 0 HD11 LEU A 43 0.058 0.765 -1.038 1.00 1.17 H new ATOM 0 HD12 LEU A 43 0.394 2.416 -0.466 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.862 1.017 0.529 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -1.775 -0.576 -0.026 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -0.838 -0.454 1.481 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -2.561 -0.007 1.466 1.00 1.12 H new ATOM 699 N ILE A 44 -2.121 2.427 4.698 1.00 0.42 N ATOM 700 CA ILE A 44 -1.828 2.672 6.077 1.00 0.46 C ATOM 701 C ILE A 44 -0.627 1.852 6.407 1.00 0.42 C ATOM 702 O ILE A 44 -0.584 0.627 6.300 1.00 0.53 O ATOM 703 CB ILE A 44 -2.915 2.084 6.927 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.338 2.491 6.510 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.722 2.286 8.440 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.525 4.008 6.506 1.00 1.27 C ATOM 0 H ILE A 44 -2.264 1.434 4.512 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.709 3.742 6.246 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.813 1.017 6.730 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.550 2.098 5.516 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -5.058 2.039 7.192 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.554 1.830 8.977 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.788 1.819 8.753 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.688 3.352 8.663 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.545 4.248 6.205 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -4.340 4.400 7.506 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -3.824 4.459 5.804 1.00 1.27 H new ATOM 718 N PHE A 45 0.406 2.604 6.828 1.00 0.42 N ATOM 719 CA PHE A 45 1.608 2.061 7.379 1.00 0.46 C ATOM 720 C PHE A 45 1.970 2.833 8.602 1.00 0.68 C ATOM 721 O PHE A 45 2.036 4.059 8.682 1.00 1.50 O ATOM 722 CB PHE A 45 2.774 2.105 6.377 1.00 0.56 C ATOM 723 CG PHE A 45 4.040 1.532 6.914 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.221 0.184 7.118 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.069 2.357 7.301 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.355 -0.296 7.728 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.210 1.938 7.944 1.00 1.33 C ATOM 728 CZ PHE A 45 6.303 0.588 8.187 1.00 1.02 C ATOM 0 H PHE A 45 0.404 3.623 6.783 1.00 0.42 H new ATOM 0 HA PHE A 45 1.427 1.014 7.624 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.490 1.559 5.477 1.00 0.56 H new ATOM 0 HB3 PHE A 45 2.949 3.139 6.081 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.459 -0.509 6.793 1.00 1.08 H new ATOM 0 HD2 PHE A 45 4.975 3.411 7.084 1.00 1.19 H new ATOM 0 HE1 PHE A 45 5.501 -1.360 7.846 1.00 1.20 H new ATOM 0 HE2 PHE A 45 6.986 2.628 8.240 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.142 0.212 8.753 1.00 1.02 H new ATOM 738 N ALA A 46 2.264 2.048 9.652 1.00 0.81 N ATOM 739 CA ALA A 46 2.649 2.488 10.957 1.00 0.96 C ATOM 740 C ALA A 46 1.819 3.528 11.628 1.00 0.97 C ATOM 741 O ALA A 46 2.345 4.424 12.285 1.00 1.21 O ATOM 742 CB ALA A 46 4.130 2.885 11.076 1.00 1.20 C ATOM 0 H ALA A 46 2.230 1.031 9.583 1.00 0.81 H new ATOM 0 HA ALA A 46 2.454 1.566 11.505 1.00 0.96 H new ATOM 0 HB1 ALA A 46 4.340 3.206 12.096 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.757 2.028 10.829 1.00 1.20 H new ATOM 0 HB3 ALA A 46 4.344 3.702 10.387 1.00 1.20 H new ATOM 748 N GLY A 47 0.484 3.368 11.587 1.00 0.99 N ATOM 749 CA GLY A 47 -0.382 4.316 12.217 1.00 1.10 C ATOM 750 C GLY A 47 -0.916 5.375 11.314 1.00 1.03 C ATOM 751 O GLY A 47 -2.108 5.673 11.370 1.00 1.30 O ATOM 0 H GLY A 47 0.009 2.593 11.124 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.221 3.781 12.661 1.00 1.10 H new ATOM 0 HA3 GLY A 47 0.159 4.794 13.034 1.00 1.10 H new ATOM 755 N LYS A 48 -0.111 6.026 10.456 1.00 0.98 N ATOM 756 CA LYS A 48 -0.462 7.050 9.521 1.00 1.05 C ATOM 757 C LYS A 48 -1.021 6.590 8.219 1.00 0.84 C ATOM 758 O LYS A 48 -0.633 5.532 7.725 1.00 0.81 O ATOM 759 CB LYS A 48 0.759 7.929 9.203 1.00 1.42 C ATOM 760 CG LYS A 48 1.325 8.602 10.455 1.00 1.61 C ATOM 761 CD LYS A 48 2.303 9.710 10.058 1.00 1.87 C ATOM 762 CE LYS A 48 3.589 9.296 9.337 1.00 2.22 C ATOM 763 NZ LYS A 48 4.338 10.539 9.045 1.00 2.55 N ATOM 0 H LYS A 48 0.885 5.812 10.415 1.00 0.98 H new ATOM 0 HA LYS A 48 -1.257 7.592 10.032 1.00 1.05 H new ATOM 0 HB2 LYS A 48 1.533 7.319 8.738 1.00 1.42 H new ATOM 0 HB3 LYS A 48 0.477 8.692 8.478 1.00 1.42 H new ATOM 0 HG2 LYS A 48 0.514 9.019 11.052 1.00 1.61 H new ATOM 0 HG3 LYS A 48 1.832 7.864 11.077 1.00 1.61 H new ATOM 0 HD2 LYS A 48 1.771 10.414 9.418 1.00 1.87 H new ATOM 0 HD3 LYS A 48 2.584 10.250 10.962 1.00 1.87 H new ATOM 0 HE2 LYS A 48 4.182 8.625 9.959 1.00 2.22 H new ATOM 0 HE3 LYS A 48 3.360 8.758 8.417 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 5.223 10.303 8.553 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 3.761 11.159 8.441 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 4.557 11.030 9.935 1.00 2.55 H new ATOM 777 N GLN A 49 -1.908 7.415 7.634 1.00 0.84 N ATOM 778 CA GLN A 49 -2.499 7.327 6.335 1.00 0.80 C ATOM 779 C GLN A 49 -1.526 7.874 5.349 1.00 0.72 C ATOM 780 O GLN A 49 -1.059 9.002 5.494 1.00 0.83 O ATOM 781 CB GLN A 49 -3.775 8.184 6.307 1.00 1.03 C ATOM 782 CG GLN A 49 -4.827 7.739 5.290 1.00 1.67 C ATOM 783 CD GLN A 49 -6.067 8.558 5.619 1.00 1.92 C ATOM 784 OE1 GLN A 49 -7.117 8.269 6.191 1.00 2.24 O ATOM 785 NE2 GLN A 49 -6.000 9.768 5.003 1.00 2.48 N ATOM 0 H GLN A 49 -2.248 8.238 8.133 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.747 6.293 6.096 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -4.224 8.174 7.300 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.497 9.216 6.093 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -4.492 7.924 4.269 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -5.027 6.671 5.371 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -5.147 10.046 4.517 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.802 10.397 5.027 1.00 2.48 H new ATOM 794 N LEU A 50 -1.176 7.106 4.301 1.00 0.69 N ATOM 795 CA LEU A 50 -0.139 7.561 3.427 1.00 0.66 C ATOM 796 C LEU A 50 -0.725 8.409 2.351 1.00 0.72 C ATOM 797 O LEU A 50 -1.815 8.168 1.833 1.00 0.90 O ATOM 798 CB LEU A 50 0.705 6.404 2.865 1.00 0.65 C ATOM 799 CG LEU A 50 1.060 5.317 3.892 1.00 0.64 C ATOM 800 CD1 LEU A 50 1.845 4.181 3.212 1.00 0.77 C ATOM 801 CD2 LEU A 50 1.756 5.838 5.160 1.00 0.74 C ATOM 0 H LEU A 50 -1.591 6.205 4.064 1.00 0.69 H new ATOM 0 HA LEU A 50 0.554 8.171 4.007 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.163 5.943 2.040 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.628 6.811 2.452 1.00 0.65 H new ATOM 0 HG LEU A 50 0.115 4.919 4.261 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.091 3.417 3.949 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.237 3.741 2.422 1.00 0.77 H new ATOM 0 HD13 LEU A 50 2.764 4.580 2.783 1.00 0.77 H new ATOM 0 HD21 LEU A 50 1.969 5.003 5.827 1.00 0.74 H new ATOM 0 HD22 LEU A 50 2.689 6.331 4.887 1.00 0.74 H new ATOM 0 HD23 LEU A 50 1.104 6.550 5.666 1.00 0.74 H new ATOM 813 N GLU A 51 0.015 9.431 1.886 1.00 0.70 N ATOM 814 CA GLU A 51 -0.359 10.311 0.822 1.00 0.76 C ATOM 815 C GLU A 51 0.306 9.820 -0.417 1.00 0.77 C ATOM 816 O GLU A 51 1.416 9.296 -0.484 1.00 1.23 O ATOM 817 CB GLU A 51 -0.021 11.791 1.072 1.00 0.88 C ATOM 818 CG GLU A 51 -0.798 12.419 2.229 1.00 1.35 C ATOM 819 CD GLU A 51 -2.165 12.919 1.783 1.00 1.46 C ATOM 820 OE1 GLU A 51 -2.216 14.019 1.170 1.00 1.94 O ATOM 821 OE2 GLU A 51 -3.194 12.237 2.037 1.00 1.89 O ATOM 0 H GLU A 51 0.930 9.656 2.277 1.00 0.70 H new ATOM 0 HA GLU A 51 -1.445 10.291 0.735 1.00 0.76 H new ATOM 0 HB2 GLU A 51 1.046 11.880 1.274 1.00 0.88 H new ATOM 0 HB3 GLU A 51 -0.222 12.358 0.163 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -0.921 11.685 3.026 1.00 1.35 H new ATOM 0 HG3 GLU A 51 -0.225 13.248 2.645 1.00 1.35 H new ATOM 828 N ASP A 52 -0.387 10.002 -1.556 1.00 0.66 N ATOM 829 CA ASP A 52 -0.233 9.520 -2.893 1.00 0.65 C ATOM 830 C ASP A 52 1.048 9.839 -3.585 1.00 0.60 C ATOM 831 O ASP A 52 1.802 8.937 -3.945 1.00 0.62 O ATOM 832 CB ASP A 52 -1.338 10.202 -3.717 1.00 0.81 C ATOM 833 CG ASP A 52 -2.774 10.010 -3.249 1.00 0.95 C ATOM 834 OD1 ASP A 52 -3.138 10.370 -2.099 1.00 1.56 O ATOM 835 OD2 ASP A 52 -3.602 9.536 -4.073 1.00 1.44 O ATOM 0 H ASP A 52 -1.210 10.604 -1.519 1.00 0.66 H new ATOM 0 HA ASP A 52 -0.269 8.433 -2.822 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.130 11.272 -3.740 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -1.266 9.841 -4.743 1.00 0.81 H new ATOM 840 N GLY A 53 1.279 11.155 -3.745 1.00 0.68 N ATOM 841 CA GLY A 53 2.529 11.626 -4.255 1.00 0.73 C ATOM 842 C GLY A 53 3.761 11.525 -3.423 1.00 0.72 C ATOM 843 O GLY A 53 4.795 12.094 -3.769 1.00 0.97 O ATOM 0 H GLY A 53 0.605 11.888 -3.523 1.00 0.68 H new ATOM 0 HA2 GLY A 53 2.722 11.091 -5.185 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.398 12.677 -4.513 1.00 0.73 H new ATOM 847 N ARG A 54 3.733 10.765 -2.314 1.00 0.64 N ATOM 848 CA ARG A 54 4.924 10.631 -1.535 1.00 0.63 C ATOM 849 C ARG A 54 5.576 9.300 -1.681 1.00 0.59 C ATOM 850 O ARG A 54 4.983 8.286 -2.044 1.00 0.62 O ATOM 851 CB ARG A 54 4.478 11.047 -0.122 1.00 0.69 C ATOM 852 CG ARG A 54 4.116 12.528 0.001 1.00 0.82 C ATOM 853 CD ARG A 54 5.276 13.525 -0.067 1.00 1.18 C ATOM 854 NE ARG A 54 4.696 14.897 -0.068 1.00 1.50 N ATOM 855 CZ ARG A 54 5.371 16.032 -0.411 1.00 2.00 C ATOM 856 NH1 ARG A 54 6.733 16.051 -0.498 1.00 2.48 N ATOM 857 NH2 ARG A 54 4.652 17.189 -0.508 1.00 2.49 N ATOM 0 H ARG A 54 2.918 10.260 -1.966 1.00 0.64 H new ATOM 0 HA ARG A 54 5.746 11.266 -1.865 1.00 0.63 H new ATOM 0 HB2 ARG A 54 3.616 10.447 0.168 1.00 0.69 H new ATOM 0 HB3 ARG A 54 5.277 10.818 0.583 1.00 0.69 H new ATOM 0 HG2 ARG A 54 3.409 12.773 -0.792 1.00 0.82 H new ATOM 0 HG3 ARG A 54 3.596 12.674 0.948 1.00 0.82 H new ATOM 0 HD2 ARG A 54 5.944 13.393 0.784 1.00 1.18 H new ATOM 0 HD3 ARG A 54 5.869 13.360 -0.966 1.00 1.18 H new ATOM 0 HE ARG A 54 3.719 14.996 0.209 1.00 1.50 H new ATOM 0 HH11 ARG A 54 7.268 15.205 -0.305 1.00 2.48 H new ATOM 0 HH12 ARG A 54 7.216 16.912 -0.756 1.00 2.48 H new ATOM 0 HH21 ARG A 54 3.648 17.182 -0.326 1.00 2.49 H new ATOM 0 HH22 ARG A 54 5.119 18.060 -0.762 1.00 2.49 H new ATOM 871 N THR A 55 6.876 9.141 -1.371 1.00 0.63 N ATOM 872 CA THR A 55 7.557 7.890 -1.498 1.00 0.61 C ATOM 873 C THR A 55 7.573 7.158 -0.200 1.00 0.59 C ATOM 874 O THR A 55 7.339 7.649 0.902 1.00 0.64 O ATOM 875 CB THR A 55 8.964 8.025 -2.004 1.00 0.68 C ATOM 876 OG1 THR A 55 9.727 8.805 -1.095 1.00 0.75 O ATOM 877 CG2 THR A 55 9.032 8.746 -3.360 1.00 0.76 C ATOM 0 H THR A 55 7.466 9.898 -1.025 1.00 0.63 H new ATOM 0 HA THR A 55 6.994 7.325 -2.241 1.00 0.61 H new ATOM 0 HB THR A 55 9.352 7.012 -2.108 1.00 0.68 H new ATOM 0 HG1 THR A 55 10.541 8.317 -0.848 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.071 8.818 -3.682 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.461 8.185 -4.100 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.613 9.747 -3.261 1.00 0.76 H new ATOM 885 N LEU A 56 7.866 5.853 -0.348 1.00 0.58 N ATOM 886 CA LEU A 56 8.007 4.826 0.637 1.00 0.59 C ATOM 887 C LEU A 56 9.172 5.166 1.502 1.00 0.64 C ATOM 888 O LEU A 56 9.077 5.039 2.723 1.00 0.70 O ATOM 889 CB LEU A 56 8.370 3.437 0.086 1.00 0.60 C ATOM 890 CG LEU A 56 7.239 2.783 -0.726 1.00 0.63 C ATOM 891 CD1 LEU A 56 7.791 1.598 -1.537 1.00 1.05 C ATOM 892 CD2 LEU A 56 5.999 2.323 0.057 1.00 1.03 C ATOM 0 H LEU A 56 8.023 5.474 -1.282 1.00 0.58 H new ATOM 0 HA LEU A 56 7.036 4.781 1.130 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.255 3.525 -0.544 1.00 0.60 H new ATOM 0 HB3 LEU A 56 8.635 2.783 0.917 1.00 0.60 H new ATOM 0 HG LEU A 56 6.879 3.590 -1.365 1.00 0.63 H new ATOM 0 HD11 LEU A 56 6.983 1.141 -2.109 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.563 1.953 -2.219 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.218 0.860 -0.858 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.278 1.880 -0.630 1.00 1.03 H new ATOM 0 HD22 LEU A 56 6.293 1.583 0.801 1.00 1.03 H new ATOM 0 HD23 LEU A 56 5.545 3.179 0.556 1.00 1.03 H new ATOM 904 N SER A 57 10.270 5.614 0.867 1.00 0.68 N ATOM 905 CA SER A 57 11.468 5.981 1.557 1.00 0.75 C ATOM 906 C SER A 57 11.303 7.097 2.529 1.00 0.76 C ATOM 907 O SER A 57 11.853 7.032 3.628 1.00 0.84 O ATOM 908 CB SER A 57 12.588 6.476 0.627 1.00 0.84 C ATOM 909 OG SER A 57 12.114 7.332 -0.402 1.00 1.19 O ATOM 0 H SER A 57 10.327 5.723 -0.146 1.00 0.68 H new ATOM 0 HA SER A 57 11.721 5.045 2.056 1.00 0.75 H new ATOM 0 HB2 SER A 57 13.336 7.005 1.217 1.00 0.84 H new ATOM 0 HB3 SER A 57 13.086 5.617 0.177 1.00 0.84 H new ATOM 0 HG SER A 57 11.712 6.794 -1.116 1.00 1.19 H new ATOM 915 N ASP A 58 10.431 8.086 2.263 1.00 0.75 N ATOM 916 CA ASP A 58 10.004 9.176 3.086 1.00 0.78 C ATOM 917 C ASP A 58 9.264 8.753 4.308 1.00 0.77 C ATOM 918 O ASP A 58 9.380 9.293 5.406 1.00 0.86 O ATOM 919 CB ASP A 58 9.095 10.066 2.223 1.00 0.83 C ATOM 920 CG ASP A 58 9.024 11.500 2.730 1.00 1.23 C ATOM 921 OD1 ASP A 58 10.003 11.999 3.346 1.00 1.90 O ATOM 922 OD2 ASP A 58 8.020 12.186 2.402 1.00 1.86 O ATOM 0 H ASP A 58 9.969 8.122 1.354 1.00 0.75 H new ATOM 0 HA ASP A 58 10.891 9.700 3.441 1.00 0.78 H new ATOM 0 HB2 ASP A 58 9.462 10.066 1.197 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.091 9.642 2.203 1.00 0.83 H new ATOM 927 N TYR A 59 8.433 7.700 4.208 1.00 0.72 N ATOM 928 CA TYR A 59 7.704 7.166 5.317 1.00 0.73 C ATOM 929 C TYR A 59 8.459 6.059 5.968 1.00 0.76 C ATOM 930 O TYR A 59 7.876 5.348 6.785 1.00 0.89 O ATOM 931 CB TYR A 59 6.396 6.558 4.783 1.00 0.73 C ATOM 932 CG TYR A 59 5.468 7.617 4.294 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.036 8.579 5.177 1.00 0.74 C ATOM 934 CD2 TYR A 59 4.902 7.584 3.042 1.00 0.67 C ATOM 935 CE1 TYR A 59 3.938 9.352 4.885 1.00 0.77 C ATOM 936 CE2 TYR A 59 3.854 8.412 2.713 1.00 0.70 C ATOM 937 CZ TYR A 59 3.363 9.304 3.637 1.00 0.74 C ATOM 938 OH TYR A 59 2.297 10.162 3.295 1.00 0.86 O ATOM 0 H TYR A 59 8.263 7.206 3.332 1.00 0.72 H new ATOM 0 HA TYR A 59 7.530 7.967 6.035 1.00 0.73 H new ATOM 0 HB2 TYR A 59 6.619 5.864 3.973 1.00 0.73 H new ATOM 0 HB3 TYR A 59 5.911 5.982 5.571 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.564 8.728 6.107 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.287 6.896 2.304 1.00 0.67 H new ATOM 0 HE1 TYR A 59 3.524 10.002 5.641 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.416 8.361 1.727 1.00 0.70 H new ATOM 0 HH TYR A 59 2.493 10.603 2.442 1.00 0.86 H new ATOM 948 N ASN A 60 9.722 5.824 5.569 1.00 0.74 N ATOM 949 CA ASN A 60 10.648 4.803 5.946 1.00 0.79 C ATOM 950 C ASN A 60 10.143 3.413 5.761 1.00 0.75 C ATOM 951 O ASN A 60 10.352 2.603 6.662 1.00 0.86 O ATOM 952 CB ASN A 60 11.181 4.920 7.384 1.00 0.95 C ATOM 953 CG ASN A 60 11.860 6.267 7.590 1.00 1.25 C ATOM 954 OD1 ASN A 60 11.088 7.086 8.084 1.00 1.84 O ATOM 955 ND2 ASN A 60 13.195 6.405 7.368 1.00 1.83 N ATOM 0 H ASN A 60 10.149 6.445 4.882 1.00 0.74 H new ATOM 0 HA ASN A 60 11.465 4.984 5.248 1.00 0.79 H new ATOM 0 HB2 ASN A 60 10.361 4.807 8.093 1.00 0.95 H new ATOM 0 HB3 ASN A 60 11.888 4.115 7.583 1.00 0.95 H new ATOM 0 HD21 ASN A 60 13.667 7.272 7.623 1.00 1.83 H new ATOM 0 HD22 ASN A 60 13.724 5.641 6.947 1.00 1.83 H new ATOM 962 N ILE A 61 9.400 3.054 4.699 1.00 0.67 N ATOM 963 CA ILE A 61 8.893 1.743 4.436 1.00 0.65 C ATOM 964 C ILE A 61 10.038 1.035 3.799 1.00 0.66 C ATOM 965 O ILE A 61 10.470 1.302 2.678 1.00 0.75 O ATOM 966 CB ILE A 61 7.662 1.732 3.577 1.00 0.63 C ATOM 967 CG1 ILE A 61 6.543 2.341 4.438 1.00 0.70 C ATOM 968 CG2 ILE A 61 7.260 0.339 3.066 1.00 0.72 C ATOM 969 CD1 ILE A 61 5.398 3.006 3.673 1.00 0.82 C ATOM 0 H ILE A 61 9.137 3.724 3.977 1.00 0.67 H new ATOM 0 HA ILE A 61 8.553 1.257 5.350 1.00 0.65 H new ATOM 0 HB ILE A 61 7.854 2.303 2.669 1.00 0.63 H new ATOM 0 HG12 ILE A 61 6.126 1.554 5.066 1.00 0.70 H new ATOM 0 HG13 ILE A 61 6.986 3.080 5.105 1.00 0.70 H new ATOM 0 HG21 ILE A 61 6.362 0.421 2.454 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.070 -0.077 2.467 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.063 -0.317 3.914 1.00 0.72 H new ATOM 0 HD11 ILE A 61 4.668 3.400 4.380 1.00 0.82 H new ATOM 0 HD12 ILE A 61 5.791 3.821 3.066 1.00 0.82 H new ATOM 0 HD13 ILE A 61 4.917 2.272 3.027 1.00 0.82 H new ATOM 981 N GLN A 62 10.507 -0.004 4.513 1.00 0.67 N ATOM 982 CA GLN A 62 11.647 -0.760 4.096 1.00 0.70 C ATOM 983 C GLN A 62 11.222 -2.040 3.461 1.00 0.62 C ATOM 984 O GLN A 62 10.072 -2.478 3.460 1.00 0.64 O ATOM 985 CB GLN A 62 12.412 -1.087 5.389 1.00 0.85 C ATOM 986 CG GLN A 62 12.733 0.149 6.231 1.00 1.27 C ATOM 987 CD GLN A 62 13.297 -0.426 7.523 1.00 1.57 C ATOM 988 OE1 GLN A 62 12.601 -0.517 8.533 1.00 2.08 O ATOM 989 NE2 GLN A 62 14.597 -0.825 7.482 1.00 2.16 N ATOM 0 H GLN A 62 10.091 -0.323 5.388 1.00 0.67 H new ATOM 0 HA GLN A 62 12.245 -0.205 3.373 1.00 0.70 H new ATOM 0 HB2 GLN A 62 11.822 -1.782 5.986 1.00 0.85 H new ATOM 0 HB3 GLN A 62 13.342 -1.596 5.134 1.00 0.85 H new ATOM 0 HG2 GLN A 62 13.455 0.796 5.733 1.00 1.27 H new ATOM 0 HG3 GLN A 62 11.842 0.749 6.416 1.00 1.27 H new ATOM 0 HE21 GLN A 62 15.133 -0.729 6.620 1.00 2.16 H new ATOM 0 HE22 GLN A 62 15.036 -1.220 8.314 1.00 2.16 H new ATOM 998 N LYS A 63 12.200 -2.852 3.022 1.00 0.64 N ATOM 999 CA LYS A 63 12.029 -4.203 2.587 1.00 0.62 C ATOM 1000 C LYS A 63 11.362 -5.177 3.495 1.00 0.59 C ATOM 1001 O LYS A 63 11.577 -5.104 4.704 1.00 0.66 O ATOM 1002 CB LYS A 63 13.297 -4.807 1.959 1.00 0.74 C ATOM 1003 CG LYS A 63 14.332 -5.377 2.931 1.00 0.89 C ATOM 1004 CD LYS A 63 15.678 -5.739 2.300 1.00 1.11 C ATOM 1005 CE LYS A 63 16.856 -6.035 3.231 1.00 1.47 C ATOM 1006 NZ LYS A 63 17.910 -6.691 2.425 1.00 2.12 N ATOM 0 H LYS A 63 13.171 -2.545 2.968 1.00 0.64 H new ATOM 0 HA LYS A 63 11.274 -4.048 1.817 1.00 0.62 H new ATOM 0 HB2 LYS A 63 12.995 -5.602 1.277 1.00 0.74 H new ATOM 0 HB3 LYS A 63 13.781 -4.037 1.358 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.503 -4.649 3.724 1.00 0.89 H new ATOM 0 HG3 LYS A 63 13.916 -6.268 3.400 1.00 0.89 H new ATOM 0 HD2 LYS A 63 15.525 -6.614 1.668 1.00 1.11 H new ATOM 0 HD3 LYS A 63 15.970 -4.919 1.644 1.00 1.11 H new ATOM 0 HE2 LYS A 63 17.232 -5.114 3.677 1.00 1.47 H new ATOM 0 HE3 LYS A 63 16.543 -6.681 4.051 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 18.727 -6.906 3.031 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 17.538 -7.574 2.020 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 18.206 -6.055 1.657 1.00 2.12 H new ATOM 1020 N GLU A 64 10.456 -6.029 2.982 1.00 0.57 N ATOM 1021 CA GLU A 64 9.847 -7.125 3.670 1.00 0.58 C ATOM 1022 C GLU A 64 8.866 -6.709 4.712 1.00 0.56 C ATOM 1023 O GLU A 64 8.611 -7.460 5.652 1.00 0.70 O ATOM 1024 CB GLU A 64 10.817 -8.219 4.149 1.00 0.72 C ATOM 1025 CG GLU A 64 11.508 -8.934 2.986 1.00 0.96 C ATOM 1026 CD GLU A 64 12.216 -10.215 3.403 1.00 1.18 C ATOM 1027 OE1 GLU A 64 12.857 -10.313 4.483 1.00 1.69 O ATOM 1028 OE2 GLU A 64 12.226 -11.086 2.493 1.00 1.71 O ATOM 0 H GLU A 64 10.127 -5.945 2.020 1.00 0.57 H new ATOM 0 HA GLU A 64 9.262 -7.616 2.892 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.571 -7.774 4.798 1.00 0.72 H new ATOM 0 HB3 GLU A 64 10.271 -8.948 4.748 1.00 0.72 H new ATOM 0 HG2 GLU A 64 10.768 -9.169 2.221 1.00 0.96 H new ATOM 0 HG3 GLU A 64 12.232 -8.258 2.532 1.00 0.96 H new ATOM 1035 N SER A 65 8.294 -5.500 4.567 1.00 0.51 N ATOM 1036 CA SER A 65 7.409 -4.826 5.465 1.00 0.51 C ATOM 1037 C SER A 65 5.957 -5.074 5.239 1.00 0.43 C ATOM 1038 O SER A 65 5.524 -5.463 4.155 1.00 0.50 O ATOM 1039 CB SER A 65 7.546 -3.297 5.365 1.00 0.65 C ATOM 1040 OG SER A 65 7.547 -2.954 3.987 1.00 1.04 O ATOM 0 H SER A 65 8.472 -4.940 3.734 1.00 0.51 H new ATOM 0 HA SER A 65 7.713 -5.233 6.430 1.00 0.51 H new ATOM 0 HB2 SER A 65 6.722 -2.804 5.881 1.00 0.65 H new ATOM 0 HB3 SER A 65 8.467 -2.963 5.843 1.00 0.65 H new ATOM 0 HG SER A 65 8.441 -2.649 3.727 1.00 1.04 H new ATOM 1046 N THR A 66 5.110 -4.839 6.257 1.00 0.45 N ATOM 1047 CA THR A 66 3.683 -4.937 6.287 1.00 0.45 C ATOM 1048 C THR A 66 2.978 -3.625 6.292 1.00 0.43 C ATOM 1049 O THR A 66 2.840 -2.996 7.341 1.00 0.58 O ATOM 1050 CB THR A 66 3.278 -5.823 7.427 1.00 0.61 C ATOM 1051 OG1 THR A 66 4.102 -6.976 7.508 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.849 -6.342 7.189 1.00 0.78 C ATOM 0 H THR A 66 5.472 -4.546 7.165 1.00 0.45 H new ATOM 0 HA THR A 66 3.362 -5.390 5.349 1.00 0.45 H new ATOM 0 HB THR A 66 3.361 -5.230 8.338 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.814 -7.532 8.262 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.553 -6.986 8.017 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.162 -5.498 7.122 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.818 -6.909 6.259 1.00 0.78 H new ATOM 1060 N LEU A 67 2.485 -3.220 5.107 1.00 0.38 N ATOM 1061 CA LEU A 67 1.622 -2.096 4.922 1.00 0.38 C ATOM 1062 C LEU A 67 0.266 -2.710 4.868 1.00 0.37 C ATOM 1063 O LEU A 67 0.145 -3.804 4.320 1.00 0.50 O ATOM 1064 CB LEU A 67 1.825 -1.476 3.530 1.00 0.46 C ATOM 1065 CG LEU A 67 3.288 -1.072 3.285 1.00 0.65 C ATOM 1066 CD1 LEU A 67 4.295 -2.176 2.920 1.00 1.40 C ATOM 1067 CD2 LEU A 67 3.443 0.035 2.229 1.00 1.31 C ATOM 0 H LEU A 67 2.700 -3.702 4.234 1.00 0.38 H new ATOM 0 HA LEU A 67 1.787 -1.342 5.692 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.514 -2.189 2.767 1.00 0.46 H new ATOM 0 HB3 LEU A 67 1.185 -0.600 3.427 1.00 0.46 H new ATOM 0 HG LEU A 67 3.545 -0.730 4.288 1.00 0.65 H new ATOM 0 HD11 LEU A 67 5.282 -1.736 2.778 1.00 1.40 H new ATOM 0 HD12 LEU A 67 4.337 -2.910 3.724 1.00 1.40 H new ATOM 0 HD13 LEU A 67 3.980 -2.665 1.998 1.00 1.40 H new ATOM 0 HD21 LEU A 67 4.499 0.273 2.104 1.00 1.31 H new ATOM 0 HD22 LEU A 67 3.033 -0.308 1.279 1.00 1.31 H new ATOM 0 HD23 LEU A 67 2.906 0.926 2.555 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.732 -1.966 5.378 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.090 -2.418 5.422 1.00 0.37 C ATOM 1081 C HIS A 68 -2.920 -1.656 4.448 1.00 0.35 C ATOM 1082 O HIS A 68 -2.594 -0.478 4.312 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.741 -2.147 6.789 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.851 -2.691 7.867 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -1.052 -1.779 8.526 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -1.451 -3.912 8.311 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -0.254 -2.470 9.385 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -0.450 -3.769 9.250 1.00 1.51 N ATOM 0 H HIS A 68 -0.594 -1.033 5.767 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.056 -3.486 5.205 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.892 -1.077 6.929 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.723 -2.617 6.838 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -1.857 -4.856 7.978 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.441 -2.020 10.079 1.00 1.41 H new ATOM 0 HE2 HIS A 68 0.040 -4.517 9.741 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.926 -2.301 3.830 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.723 -1.747 2.780 1.00 0.38 C ATOM 1098 C LEU A 69 -6.120 -1.521 3.246 1.00 0.41 C ATOM 1099 O LEU A 69 -6.797 -2.452 3.677 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.669 -2.723 1.593 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.566 -2.377 0.392 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.146 -1.041 -0.243 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.491 -3.424 -0.733 1.00 1.14 C ATOM 0 H LEU A 69 -4.196 -3.254 4.074 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.338 -0.775 2.473 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.638 -2.784 1.245 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.943 -3.715 1.952 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.577 -2.336 0.798 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -5.796 -0.820 -1.090 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.230 -0.244 0.496 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.114 -1.110 -0.587 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.145 -3.125 -1.552 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.465 -3.496 -1.095 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -5.810 -4.393 -0.350 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.646 -0.283 3.236 1.00 0.45 N ATOM 1116 CA VAL A 70 -8.012 0.025 3.523 1.00 0.56 C ATOM 1117 C VAL A 70 -8.716 0.542 2.316 1.00 0.55 C ATOM 1118 O VAL A 70 -8.145 1.037 1.345 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.173 0.904 4.728 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -7.282 0.514 5.919 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.997 2.393 4.384 1.00 0.97 C ATOM 0 H VAL A 70 -6.090 0.544 3.017 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.502 -0.910 3.794 1.00 0.56 H new ATOM 0 HB VAL A 70 -9.201 0.739 5.052 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -7.461 1.200 6.747 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -7.518 -0.503 6.233 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -6.234 0.568 5.623 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -8.122 2.992 5.286 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -7.000 2.557 3.975 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -8.744 2.687 3.647 1.00 0.97 H new ATOM 1131 N LEU A 71 -10.036 0.287 2.309 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.779 0.746 1.177 1.00 0.84 C ATOM 1133 C LEU A 71 -11.674 1.857 1.607 1.00 0.85 C ATOM 1134 O LEU A 71 -12.380 1.700 2.601 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.631 -0.328 0.479 1.00 1.26 C ATOM 1136 CG LEU A 71 -10.709 -1.460 -0.005 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -11.599 -2.640 -0.428 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -9.644 -1.103 -1.055 1.00 2.78 C ATOM 0 H LEU A 71 -10.561 -0.203 3.033 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.037 1.066 0.445 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -12.380 -0.720 1.167 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -12.169 0.107 -0.364 1.00 1.26 H new ATOM 0 HG LEU A 71 -10.072 -1.723 0.839 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -10.973 -3.461 -0.777 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -12.192 -2.973 0.424 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -12.264 -2.324 -1.231 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -9.067 -1.993 -1.305 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -10.131 -0.723 -1.953 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -8.978 -0.340 -0.653 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.515 2.992 0.902 1.00 0.92 N ATOM 1151 CA ARG A 72 -12.263 4.157 1.263 1.00 1.10 C ATOM 1152 C ARG A 72 -13.740 3.977 1.176 1.00 1.35 C ATOM 1153 O ARG A 72 -14.193 3.227 0.313 1.00 1.56 O ATOM 1154 CB ARG A 72 -11.735 5.329 0.421 1.00 1.34 C ATOM 1155 CG ARG A 72 -11.858 6.698 1.093 1.00 1.65 C ATOM 1156 CD ARG A 72 -11.076 7.714 0.259 1.00 1.99 C ATOM 1157 NE ARG A 72 -11.264 9.056 0.878 1.00 2.54 N ATOM 1158 CZ ARG A 72 -10.633 10.214 0.530 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -9.682 10.245 -0.449 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -11.018 11.415 1.052 1.00 3.75 N ATOM 0 H ARG A 72 -10.888 3.104 0.105 1.00 0.92 H new ATOM 0 HA ARG A 72 -12.110 4.369 2.321 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -10.687 5.147 0.185 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -12.275 5.353 -0.525 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -12.905 6.992 1.166 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -11.466 6.659 2.109 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -10.018 7.451 0.231 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -11.431 7.716 -0.771 1.00 1.99 H new ATOM 0 HE ARG A 72 -11.936 9.115 1.643 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -9.428 9.388 -0.940 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -9.226 11.125 -0.689 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -11.791 11.458 1.716 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -10.532 12.269 0.778 1.00 3.75 H new ATOM 1174 N LEU A 73 -14.429 4.592 2.153 1.00 1.54 N ATOM 1175 CA LEU A 73 -15.857 4.653 2.213 1.00 1.93 C ATOM 1176 C LEU A 73 -16.161 6.101 2.038 1.00 2.13 C ATOM 1177 O LEU A 73 -15.427 6.949 2.541 1.00 2.57 O ATOM 1178 CB LEU A 73 -16.470 4.167 3.537 1.00 2.23 C ATOM 1179 CG LEU A 73 -16.474 2.653 3.811 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -16.920 2.337 5.249 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -17.483 2.012 2.843 1.00 3.14 C ATOM 0 H LEU A 73 -13.973 5.066 2.933 1.00 1.54 H new ATOM 0 HA LEU A 73 -16.283 3.993 1.458 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -15.935 4.654 4.353 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -17.501 4.518 3.578 1.00 2.23 H new ATOM 0 HG LEU A 73 -15.464 2.266 3.675 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -16.910 1.258 5.404 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -16.238 2.811 5.954 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -17.929 2.717 5.409 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -17.513 0.935 3.009 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -18.473 2.434 3.018 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -17.179 2.213 1.816 1.00 3.14 H new ATOM 1193 N ARG A 74 -17.205 6.448 1.263 1.00 2.32 N ATOM 1194 CA ARG A 74 -17.715 7.765 1.040 1.00 2.55 C ATOM 1195 C ARG A 74 -18.574 8.133 2.199 1.00 2.58 C ATOM 1196 O ARG A 74 -19.327 7.299 2.698 1.00 3.08 O ATOM 1197 CB ARG A 74 -18.492 8.037 -0.260 1.00 3.29 C ATOM 1198 CG ARG A 74 -17.444 8.303 -1.342 1.00 4.01 C ATOM 1199 CD ARG A 74 -18.100 8.459 -2.715 1.00 4.67 C ATOM 1200 NE ARG A 74 -17.000 8.455 -3.720 1.00 5.36 N ATOM 1201 CZ ARG A 74 -17.153 8.177 -5.049 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -18.272 7.557 -5.524 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -16.108 8.403 -5.898 1.00 6.80 N ATOM 0 H ARG A 74 -17.736 5.745 0.749 1.00 2.32 H new ATOM 0 HA ARG A 74 -16.821 8.378 0.930 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -19.116 7.184 -0.525 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -19.156 8.893 -0.144 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -16.885 9.206 -1.097 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -16.727 7.482 -1.369 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -18.799 7.645 -2.904 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -18.669 9.387 -2.768 1.00 4.67 H new ATOM 0 HE ARG A 74 -16.061 8.677 -3.391 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -19.018 7.290 -4.882 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -18.362 7.361 -6.521 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -15.229 8.774 -5.537 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -16.206 8.201 -6.893 1.00 6.80 H new ATOM 1217 N GLY A 75 -18.593 9.396 2.664 1.00 2.73 N ATOM 1218 CA GLY A 75 -19.101 9.712 3.962 1.00 3.22 C ATOM 1219 C GLY A 75 -18.226 10.752 4.575 1.00 3.16 C ATOM 1220 O GLY A 75 -18.508 11.946 4.654 1.00 3.57 O ATOM 0 H GLY A 75 -18.255 10.201 2.137 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -20.126 10.075 3.889 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -19.123 8.819 4.587 1.00 3.22 H new ATOM 1224 N GLY A 76 -17.003 10.341 4.955 1.00 3.14 N ATOM 1225 CA GLY A 76 -15.982 11.188 5.488 1.00 3.37 C ATOM 1226 C GLY A 76 -14.675 10.463 5.777 1.00 3.48 C ATOM 1227 O GLY A 76 -14.643 9.402 6.454 1.00 3.87 O ATOM 1228 OXT GLY A 76 -13.657 10.929 5.201 1.00 3.70 O ATOM 0 H GLY A 76 -16.712 9.366 4.886 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -15.790 11.998 4.784 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -16.345 11.645 6.409 1.00 3.37 H new TER 1232 GLY A 76