USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 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 7 THR OG1 : rot 107:sc= 0.0161 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.0466 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -164:sc= 2.42 (180deg=1.89) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0.14) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -123:sc= 0.734 (180deg=-0.889!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 40:sc= 0.00537 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0137 K(o=-0.014,f=-1.1) USER MOD Single : A 27 LYS NZ :NH3+ 172:sc= 1.27 (180deg=1.1) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.487 K(o=-0.49,f=-2.9!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.0394 K(o=-0.039,f=-2.5!) USER MOD Single : A 41 GLN : amide:sc= 0.393 K(o=0.39,f=-2.8!) USER MOD Single : A 48 LYS NZ :NH3+ 167:sc= -0.0117 (180deg=-0.164) USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 130:sc= 0.677 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 97:sc= 1.29 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.527 K(o=0.53,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.896 -7.361 -4.383 1.00 9.67 N ATOM 2 CA MET A 1 11.615 -7.718 -2.972 1.00 10.38 C ATOM 3 C MET A 1 10.161 -8.090 -2.734 1.00 9.62 C ATOM 4 O MET A 1 9.282 -7.627 -3.498 1.00 9.62 O ATOM 5 CB MET A 1 12.177 -6.744 -1.963 1.00 13.77 C ATOM 6 CG MET A 1 11.464 -5.301 -1.779 1.00 16.29 C ATOM 7 SD MET A 1 12.537 -4.133 -0.999 1.00 17.17 S ATOM 8 CE MET A 1 11.501 -2.622 -1.055 1.00 16.11 C ATOM 0 H1 MET A 1 12.923 -7.381 -4.548 1.00 9.67 H new ATOM 0 H2 MET A 1 11.430 -8.044 -5.013 1.00 9.67 H new ATOM 0 H3 MET A 1 11.533 -6.406 -4.578 1.00 9.67 H new ATOM 0 HA MET A 1 12.179 -8.633 -2.790 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.173 -7.239 -0.992 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.220 -6.564 -2.225 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.159 -4.920 -2.753 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.558 -5.416 -1.184 1.00 16.29 H new ATOM 0 HE1 MET A 1 12.042 -1.793 -0.598 1.00 16.11 H new ATOM 0 HE2 MET A 1 11.270 -2.377 -2.092 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.574 -2.796 -0.508 1.00 16.11 H new ATOM 20 N GLN A 2 9.831 -8.779 -1.637 1.00 9.27 N ATOM 21 CA GLN A 2 8.477 -8.982 -1.220 1.00 9.07 C ATOM 22 C GLN A 2 8.135 -8.064 -0.103 1.00 8.72 C ATOM 23 O GLN A 2 8.821 -8.176 0.896 1.00 8.22 O ATOM 24 CB GLN A 2 8.244 -10.417 -0.692 1.00 14.46 C ATOM 25 CG GLN A 2 6.821 -10.919 -0.393 1.00 17.01 C ATOM 26 CD GLN A 2 6.895 -12.409 -0.165 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.022 -12.947 0.950 1.00 21.89 O ATOM 28 NE2 GLN A 2 6.843 -13.190 -1.304 1.00 19.49 N ATOM 0 H GLN A 2 10.519 -9.209 -1.019 1.00 9.27 H new ATOM 0 HA GLN A 2 7.858 -8.798 -2.098 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.680 -11.102 -1.419 1.00 14.46 H new ATOM 0 HB3 GLN A 2 8.821 -10.519 0.227 1.00 14.46 H new ATOM 0 HG2 GLN A 2 6.416 -10.418 0.486 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.154 -10.693 -1.225 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.739 -12.751 -2.219 1.00 19.49 H new ATOM 0 HE22 GLN A 2 6.909 -14.205 -1.230 1.00 19.49 H new ATOM 37 N ILE A 3 7.096 -7.207 -0.253 1.00 5.87 N ATOM 38 CA ILE A 3 6.458 -6.587 0.914 1.00 5.07 C ATOM 39 C ILE A 3 5.069 -7.176 1.205 1.00 4.01 C ATOM 40 O ILE A 3 4.353 -7.725 0.339 1.00 4.61 O ATOM 41 CB ILE A 3 6.398 -5.078 0.849 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.359 -4.614 -0.179 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.804 -4.491 0.673 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.387 -3.110 -0.450 1.00 10.83 C ATOM 0 H ILE A 3 6.696 -6.939 -1.152 1.00 5.87 H new ATOM 0 HA ILE A 3 7.113 -6.835 1.749 1.00 5.07 H new ATOM 0 HB ILE A 3 6.041 -4.678 1.798 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.526 -5.146 -1.116 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.365 -4.892 0.172 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.741 -3.404 0.628 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.429 -4.784 1.517 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.242 -4.868 -0.251 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.624 -2.859 -1.187 1.00 10.83 H new ATOM 0 HD12 ILE A 3 5.189 -2.570 0.476 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.368 -2.827 -0.832 1.00 10.83 H new ATOM 56 N PHE A 4 4.604 -6.992 2.480 1.00 4.55 N ATOM 57 CA PHE A 4 3.273 -7.407 2.965 1.00 4.68 C ATOM 58 C PHE A 4 2.375 -6.292 3.151 1.00 5.30 C ATOM 59 O PHE A 4 2.756 -5.306 3.767 1.00 5.58 O ATOM 60 CB PHE A 4 3.448 -8.174 4.372 1.00 4.83 C ATOM 61 CG PHE A 4 4.224 -9.424 4.197 1.00 7.97 C ATOM 62 CD1 PHE A 4 3.663 -10.583 3.629 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.598 -9.366 4.491 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.464 -11.723 3.519 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.346 -10.515 4.351 1.00 10.61 C ATOM 66 CZ PHE A 4 5.811 -11.713 3.922 1.00 8.90 C ATOM 0 H PHE A 4 5.165 -6.541 3.203 1.00 4.55 H new ATOM 0 HA PHE A 4 2.836 -8.057 2.207 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.954 -7.523 5.085 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.468 -8.404 4.790 1.00 4.83 H new ATOM 0 HD1 PHE A 4 2.639 -10.591 3.287 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.056 -8.444 4.818 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.039 -12.631 3.116 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.399 -10.476 4.588 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.407 -12.613 3.897 1.00 8.90 H new ATOM 76 N VAL A 5 1.140 -6.494 2.766 1.00 4.44 N ATOM 77 CA VAL A 5 -0.028 -5.633 2.950 1.00 3.87 C ATOM 78 C VAL A 5 -1.040 -6.329 3.892 1.00 4.93 C ATOM 79 O VAL A 5 -1.555 -7.373 3.557 1.00 6.84 O ATOM 80 CB VAL A 5 -0.784 -5.355 1.673 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.901 -4.346 1.895 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.266 -4.720 0.788 1.00 9.13 C ATOM 0 H VAL A 5 0.891 -7.347 2.265 1.00 4.44 H new ATOM 0 HA VAL A 5 0.362 -4.696 3.348 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.245 -6.255 1.266 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.424 -4.170 0.955 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.602 -4.736 2.633 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.478 -3.409 2.256 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.174 -4.473 -0.178 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.639 -3.811 1.260 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.090 -5.418 0.643 1.00 9.13 H new ATOM 92 N LYS A 6 -1.395 -5.684 5.016 1.00 6.04 N ATOM 93 CA LYS A 6 -2.197 -6.336 6.060 1.00 6.12 C ATOM 94 C LYS A 6 -3.438 -5.581 6.455 1.00 6.57 C ATOM 95 O LYS A 6 -3.407 -4.437 6.883 1.00 5.76 O ATOM 96 CB LYS A 6 -1.385 -6.466 7.396 1.00 7.45 C ATOM 97 CG LYS A 6 -2.000 -7.455 8.399 1.00 11.12 C ATOM 98 CD LYS A 6 -1.052 -7.837 9.570 1.00 14.54 C ATOM 99 CE LYS A 6 -1.512 -9.065 10.395 1.00 18.84 C ATOM 100 NZ LYS A 6 -2.574 -8.709 11.298 1.00 20.55 N ATOM 0 H LYS A 6 -1.140 -4.718 5.222 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.462 -7.294 5.612 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.368 -6.783 7.164 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.314 -5.484 7.864 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.912 -7.021 8.810 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.290 -8.362 7.869 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.059 -8.037 9.167 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.958 -6.981 10.238 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -1.850 -9.854 9.723 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.669 -9.466 10.958 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -2.865 -9.548 11.839 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -2.241 -7.973 11.953 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -3.385 -8.349 10.755 1.00 20.55 H new ATOM 114 N THR A 7 -4.550 -6.254 6.489 1.00 7.41 N ATOM 115 CA THR A 7 -5.875 -5.601 6.684 1.00 7.48 C ATOM 116 C THR A 7 -6.363 -5.739 8.148 1.00 8.75 C ATOM 117 O THR A 7 -6.028 -6.611 8.924 1.00 8.58 O ATOM 118 CB THR A 7 -6.956 -5.842 5.619 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.540 -7.177 5.837 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.216 -5.860 4.313 1.00 9.17 C ATOM 0 H THR A 7 -4.598 -7.268 6.386 1.00 7.41 H new ATOM 0 HA THR A 7 -5.676 -4.546 6.498 1.00 7.48 H new ATOM 0 HB THR A 7 -7.745 -5.091 5.648 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.439 -7.083 6.217 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.920 -6.028 3.498 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.713 -4.904 4.167 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.477 -6.661 4.325 1.00 9.17 H new ATOM 128 N LEU A 8 -7.355 -4.889 8.437 1.00 9.84 N ATOM 129 CA LEU A 8 -8.032 -4.786 9.752 1.00 14.15 C ATOM 130 C LEU A 8 -8.721 -6.038 10.207 1.00 17.37 C ATOM 131 O LEU A 8 -8.790 -6.356 11.366 1.00 17.01 O ATOM 132 CB LEU A 8 -9.123 -3.682 9.658 1.00 16.63 C ATOM 133 CG LEU A 8 -8.558 -2.264 9.457 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.697 -1.288 9.085 1.00 19.31 C ATOM 135 CD2 LEU A 8 -7.917 -1.774 10.807 1.00 18.59 C ATOM 0 H LEU A 8 -7.725 -4.232 7.750 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.244 -4.569 10.473 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.793 -3.916 8.831 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.722 -3.698 10.568 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.816 -2.288 8.659 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.288 -0.288 8.945 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.172 -1.618 8.161 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.436 -1.269 9.886 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -7.514 -0.770 10.675 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -8.678 -1.760 11.587 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.114 -2.452 11.096 1.00 18.59 H new ATOM 147 N THR A 9 -9.225 -6.796 9.220 1.00 18.33 N ATOM 148 CA THR A 9 -9.875 -8.082 9.417 1.00 19.24 C ATOM 149 C THR A 9 -8.892 -9.212 9.222 1.00 19.48 C ATOM 150 O THR A 9 -9.318 -10.353 9.117 1.00 23.14 O ATOM 151 CB THR A 9 -11.002 -8.196 8.342 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.447 -7.964 7.038 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.018 -7.116 8.651 1.00 19.70 C ATOM 0 H THR A 9 -9.186 -6.515 8.240 1.00 18.33 H new ATOM 0 HA THR A 9 -10.274 -8.149 10.429 1.00 19.24 H new ATOM 0 HB THR A 9 -11.459 -9.186 8.358 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.154 -8.037 6.364 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.827 -7.158 7.922 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.422 -7.272 9.651 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.537 -6.139 8.603 1.00 19.70 H new ATOM 161 N GLY A 10 -7.514 -8.998 9.218 1.00 19.43 N ATOM 162 CA GLY A 10 -6.555 -10.096 9.308 1.00 18.74 C ATOM 163 C GLY A 10 -6.245 -10.776 7.975 1.00 17.62 C ATOM 164 O GLY A 10 -5.722 -11.875 8.021 1.00 19.74 O ATOM 0 H GLY A 10 -7.086 -8.075 9.153 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.626 -9.716 9.733 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.941 -10.843 10.002 1.00 18.74 H new ATOM 168 N LYS A 11 -6.525 -10.160 6.822 1.00 13.56 N ATOM 169 CA LYS A 11 -5.945 -10.689 5.581 1.00 11.91 C ATOM 170 C LYS A 11 -4.453 -10.251 5.558 1.00 10.18 C ATOM 171 O LYS A 11 -4.197 -9.168 6.112 1.00 9.10 O ATOM 172 CB LYS A 11 -6.741 -10.286 4.293 1.00 13.43 C ATOM 173 CG LYS A 11 -6.531 -11.108 3.059 1.00 16.69 C ATOM 174 CD LYS A 11 -7.320 -10.649 1.800 1.00 17.92 C ATOM 175 CE LYS A 11 -7.480 -11.817 0.751 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.602 -11.546 -0.142 1.00 21.93 N ATOM 0 H LYS A 11 -7.118 -9.337 6.720 1.00 13.56 H new ATOM 0 HA LYS A 11 -6.013 -11.777 5.571 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.804 -10.309 4.535 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.491 -9.252 4.054 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.468 -11.105 2.820 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.805 -12.139 3.281 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.305 -10.291 2.099 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.804 -9.810 1.334 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.563 -11.923 0.172 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.640 -12.762 1.270 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -9.280 -12.333 -0.096 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.073 -10.666 0.150 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.253 -11.445 -1.117 1.00 21.93 H new ATOM 190 N THR A 12 -3.517 -11.116 5.046 1.00 9.63 N ATOM 191 CA THR A 12 -2.203 -10.570 4.755 1.00 9.85 C ATOM 192 C THR A 12 -1.871 -11.130 3.386 1.00 11.66 C ATOM 193 O THR A 12 -2.022 -12.308 3.138 1.00 12.33 O ATOM 194 CB THR A 12 -1.133 -11.006 5.724 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.402 -10.687 7.066 1.00 10.91 O ATOM 196 CG2 THR A 12 0.088 -10.174 5.342 1.00 9.63 C ATOM 0 H THR A 12 -3.654 -12.107 4.849 1.00 9.63 H new ATOM 0 HA THR A 12 -2.228 -9.482 4.818 1.00 9.85 H new ATOM 0 HB THR A 12 -1.030 -12.089 5.661 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.666 -11.002 7.631 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.920 -10.427 5.999 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.364 -10.386 4.309 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.147 -9.115 5.445 1.00 9.63 H new ATOM 204 N ILE A 13 -1.445 -10.299 2.447 1.00 10.42 N ATOM 205 CA ILE A 13 -1.109 -10.712 1.114 1.00 11.84 C ATOM 206 C ILE A 13 0.326 -10.099 0.756 1.00 10.55 C ATOM 207 O ILE A 13 0.843 -9.204 1.421 1.00 11.92 O ATOM 208 CB ILE A 13 -2.237 -10.333 0.127 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.733 -8.870 0.318 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.335 -11.358 0.250 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.931 -8.531 -0.535 1.00 16.46 C ATOM 0 H ILE A 13 -1.324 -9.299 2.605 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.029 -11.796 1.035 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.853 -10.351 -0.893 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.986 -8.713 1.367 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.920 -8.184 0.080 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.143 -11.110 -0.438 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -2.941 -12.345 0.007 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.717 -11.362 1.271 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -4.226 -7.497 -0.354 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.676 -8.657 -1.587 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.758 -9.194 -0.281 1.00 16.46 H new ATOM 223 N THR A 14 0.899 -10.614 -0.327 1.00 9.39 N ATOM 224 CA THR A 14 2.332 -10.437 -0.711 1.00 9.63 C ATOM 225 C THR A 14 2.331 -9.730 -2.013 1.00 11.20 C ATOM 226 O THR A 14 1.672 -10.089 -2.941 1.00 11.63 O ATOM 227 CB THR A 14 3.120 -11.765 -0.939 1.00 10.38 C ATOM 228 OG1 THR A 14 2.282 -12.753 -1.534 1.00 16.30 O ATOM 229 CG2 THR A 14 3.451 -12.206 0.454 1.00 11.66 C ATOM 0 H THR A 14 0.381 -11.186 -0.994 1.00 9.39 H new ATOM 0 HA THR A 14 2.819 -9.911 0.110 1.00 9.63 H new ATOM 0 HB THR A 14 3.983 -11.630 -1.591 1.00 10.38 H new ATOM 0 HG1 THR A 14 1.708 -12.332 -2.208 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.011 -13.140 0.416 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.053 -11.441 0.944 1.00 11.66 H new ATOM 0 HG23 THR A 14 2.530 -12.358 1.016 1.00 11.66 H new ATOM 237 N LEU A 15 3.194 -8.708 -2.077 1.00 8.29 N ATOM 238 CA LEU A 15 3.443 -7.970 -3.276 1.00 9.03 C ATOM 239 C LEU A 15 4.897 -8.012 -3.620 1.00 8.59 C ATOM 240 O LEU A 15 5.781 -8.019 -2.792 1.00 7.79 O ATOM 241 CB LEU A 15 3.120 -6.455 -3.202 1.00 11.08 C ATOM 242 CG LEU A 15 1.705 -6.130 -2.701 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.552 -4.619 -2.706 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.565 -6.832 -3.476 1.00 15.27 C ATOM 0 H LEU A 15 3.735 -8.383 -1.276 1.00 8.29 H new ATOM 0 HA LEU A 15 2.788 -8.450 -4.004 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.844 -5.974 -2.545 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.250 -6.020 -4.193 1.00 11.08 H new ATOM 0 HG LEU A 15 1.603 -6.530 -1.692 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.555 -4.353 -2.355 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.299 -4.175 -2.048 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.692 -4.242 -3.719 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.396 -6.542 -3.051 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.602 -6.537 -4.525 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.685 -7.913 -3.399 1.00 15.27 H new ATOM 256 N GLU A 16 5.210 -8.089 -4.924 1.00 11.04 N ATOM 257 CA GLU A 16 6.578 -8.145 -5.432 1.00 11.50 C ATOM 258 C GLU A 16 6.899 -6.745 -5.887 1.00 10.13 C ATOM 259 O GLU A 16 6.247 -6.299 -6.821 1.00 9.83 O ATOM 260 CB GLU A 16 6.828 -9.204 -6.535 1.00 17.22 C ATOM 261 CG GLU A 16 8.298 -9.391 -7.045 1.00 23.33 C ATOM 262 CD GLU A 16 9.310 -9.762 -6.004 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.052 -10.756 -5.262 1.00 28.90 O ATOM 264 OE2 GLU A 16 10.337 -9.042 -5.970 1.00 28.86 O ATOM 0 H GLU A 16 4.505 -8.114 -5.660 1.00 11.04 H new ATOM 0 HA GLU A 16 7.247 -8.483 -4.640 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.477 -10.166 -6.162 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.205 -8.949 -7.392 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.299 -10.162 -7.816 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.618 -8.464 -7.521 1.00 23.33 H new ATOM 271 N VAL A 17 7.886 -6.102 -5.285 1.00 8.99 N ATOM 272 CA VAL A 17 8.197 -4.690 -5.609 1.00 8.85 C ATOM 273 C VAL A 17 9.723 -4.518 -5.698 1.00 8.04 C ATOM 274 O VAL A 17 10.463 -5.309 -5.140 1.00 8.99 O ATOM 275 CB VAL A 17 7.690 -3.755 -4.501 1.00 9.78 C ATOM 276 CG1 VAL A 17 6.198 -3.568 -4.672 1.00 12.05 C ATOM 277 CG2 VAL A 17 8.242 -4.246 -3.127 1.00 10.54 C ATOM 0 H VAL A 17 8.489 -6.516 -4.574 1.00 8.99 H new ATOM 0 HA VAL A 17 7.713 -4.441 -6.553 1.00 8.85 H new ATOM 0 HB VAL A 17 8.074 -2.737 -4.560 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.823 -2.906 -3.892 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.996 -3.129 -5.649 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.699 -4.534 -4.598 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.886 -3.587 -2.335 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.894 -5.262 -2.937 1.00 10.54 H new ATOM 0 HG23 VAL A 17 9.332 -4.233 -3.147 1.00 10.54 H new ATOM 287 N GLU A 18 10.190 -3.450 -6.304 1.00 7.29 N ATOM 288 CA GLU A 18 11.559 -3.039 -6.050 1.00 7.08 C ATOM 289 C GLU A 18 11.432 -1.736 -5.347 1.00 6.45 C ATOM 290 O GLU A 18 10.345 -1.140 -5.358 1.00 5.28 O ATOM 291 CB GLU A 18 12.213 -2.916 -7.424 1.00 10.28 C ATOM 292 CG GLU A 18 12.092 -4.168 -8.405 1.00 12.65 C ATOM 293 CD GLU A 18 13.120 -4.117 -9.542 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.866 -3.406 -10.561 1.00 14.33 O ATOM 295 OE2 GLU A 18 14.076 -4.897 -9.415 1.00 18.17 O ATOM 0 H GLU A 18 9.666 -2.865 -6.955 1.00 7.29 H new ATOM 0 HA GLU A 18 12.162 -3.716 -5.445 1.00 7.08 H new ATOM 0 HB2 GLU A 18 11.782 -2.050 -7.927 1.00 10.28 H new ATOM 0 HB3 GLU A 18 13.272 -2.704 -7.276 1.00 10.28 H new ATOM 0 HG2 GLU A 18 12.228 -5.087 -7.836 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.088 -4.200 -8.827 1.00 12.65 H new ATOM 302 N PRO A 19 12.486 -1.194 -4.767 1.00 7.24 N ATOM 303 CA PRO A 19 12.551 0.117 -4.174 1.00 7.07 C ATOM 304 C PRO A 19 11.953 1.276 -4.910 1.00 6.65 C ATOM 305 O PRO A 19 11.338 2.159 -4.310 1.00 6.37 O ATOM 306 CB PRO A 19 14.064 0.217 -3.972 1.00 7.61 C ATOM 307 CG PRO A 19 14.502 -1.157 -3.512 1.00 8.16 C ATOM 308 CD PRO A 19 13.679 -2.014 -4.474 1.00 7.49 C ATOM 0 HA PRO A 19 11.924 0.199 -3.286 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.566 0.499 -4.898 1.00 7.61 H new ATOM 0 HB3 PRO A 19 14.312 0.977 -3.231 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.575 -1.314 -3.623 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.258 -1.347 -2.467 1.00 8.16 H new ATOM 0 HD2 PRO A 19 14.238 -2.241 -5.382 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.405 -2.967 -4.022 1.00 7.49 H new ATOM 316 N SER A 20 12.082 1.253 -6.251 1.00 6.80 N ATOM 317 CA SER A 20 11.763 2.433 -7.114 1.00 6.28 C ATOM 318 C SER A 20 10.328 2.418 -7.611 1.00 8.45 C ATOM 319 O SER A 20 9.900 3.361 -8.200 1.00 7.26 O ATOM 320 CB SER A 20 12.519 2.515 -8.435 1.00 8.57 C ATOM 321 OG SER A 20 13.946 2.625 -8.174 1.00 11.13 O ATOM 0 H SER A 20 12.404 0.436 -6.770 1.00 6.80 H new ATOM 0 HA SER A 20 12.021 3.248 -6.438 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.316 1.629 -9.037 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.176 3.376 -9.009 1.00 8.57 H new ATOM 0 HG SER A 20 14.431 2.676 -9.024 1.00 11.13 H new ATOM 327 N ASP A 21 9.523 1.372 -7.366 1.00 7.50 N ATOM 328 CA ASP A 21 8.098 1.300 -7.406 1.00 7.70 C ATOM 329 C ASP A 21 7.371 2.300 -6.534 1.00 7.08 C ATOM 330 O ASP A 21 7.783 2.577 -5.385 1.00 8.11 O ATOM 331 CB ASP A 21 7.627 -0.146 -7.192 1.00 11.00 C ATOM 332 CG ASP A 21 8.034 -0.945 -8.417 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.576 -0.653 -9.551 1.00 18.03 O ATOM 334 OD2 ASP A 21 9.026 -1.719 -8.299 1.00 14.36 O ATOM 0 H ASP A 21 9.923 0.470 -7.109 1.00 7.50 H new ATOM 0 HA ASP A 21 7.813 1.611 -8.411 1.00 7.70 H new ATOM 0 HB2 ASP A 21 8.077 -0.567 -6.293 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.546 -0.181 -7.053 1.00 11.00 H new ATOM 339 N THR A 22 6.239 2.888 -7.019 1.00 5.37 N ATOM 340 CA THR A 22 5.535 3.924 -6.289 1.00 6.01 C ATOM 341 C THR A 22 4.336 3.323 -5.615 1.00 8.01 C ATOM 342 O THR A 22 4.108 2.165 -5.791 1.00 8.11 O ATOM 343 CB THR A 22 5.001 5.035 -7.270 1.00 8.92 C ATOM 344 OG1 THR A 22 4.236 4.384 -8.286 1.00 10.22 O ATOM 345 CG2 THR A 22 6.174 5.645 -8.035 1.00 9.65 C ATOM 0 H THR A 22 5.814 2.645 -7.914 1.00 5.37 H new ATOM 0 HA THR A 22 6.228 4.360 -5.569 1.00 6.01 H new ATOM 0 HB THR A 22 4.445 5.776 -6.696 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.888 5.053 -8.912 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.805 6.414 -8.714 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.876 6.090 -7.330 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.679 4.867 -8.608 1.00 9.65 H new ATOM 353 N ILE A 23 3.599 4.108 -4.760 1.00 8.32 N ATOM 354 CA ILE A 23 2.474 3.560 -4.080 1.00 9.92 C ATOM 355 C ILE A 23 1.350 3.350 -5.032 1.00 10.01 C ATOM 356 O ILE A 23 0.456 2.545 -4.803 1.00 8.71 O ATOM 357 CB ILE A 23 2.211 4.395 -2.824 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.359 4.308 -1.815 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.917 4.035 -2.171 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.524 3.022 -1.061 1.00 12.30 C ATOM 0 H ILE A 23 3.792 5.089 -4.559 1.00 8.32 H new ATOM 0 HA ILE A 23 2.649 2.553 -3.701 1.00 9.92 H new ATOM 0 HB ILE A 23 2.143 5.429 -3.162 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.289 4.508 -2.347 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.229 5.110 -1.088 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.773 4.653 -1.285 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.097 4.205 -2.869 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.935 2.984 -1.882 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.374 3.104 -0.384 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.620 2.819 -0.486 1.00 12.30 H new ATOM 0 HD13 ILE A 23 3.698 2.208 -1.764 1.00 12.30 H new ATOM 372 N GLU A 24 1.406 4.002 -6.144 1.00 9.54 N ATOM 373 CA GLU A 24 0.360 3.842 -7.212 1.00 11.81 C ATOM 374 C GLU A 24 0.545 2.450 -7.844 1.00 11.14 C ATOM 375 O GLU A 24 -0.442 1.749 -8.061 1.00 10.62 O ATOM 376 CB GLU A 24 0.548 4.971 -8.300 1.00 19.24 C ATOM 377 CG GLU A 24 -0.486 4.876 -9.523 1.00 27.76 C ATOM 378 CD GLU A 24 -0.216 6.021 -10.505 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.991 6.137 -10.897 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.197 6.668 -10.967 1.00 34.80 O ATOM 0 H GLU A 24 2.148 4.662 -6.379 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.643 3.931 -6.795 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.440 5.944 -7.821 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.564 4.919 -8.691 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.382 3.916 -10.029 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.510 4.932 -9.154 1.00 27.76 H new ATOM 387 N ASN A 25 1.797 1.966 -7.945 1.00 9.43 N ATOM 388 CA ASN A 25 2.058 0.548 -8.293 1.00 10.96 C ATOM 389 C ASN A 25 1.685 -0.343 -7.202 1.00 9.68 C ATOM 390 O ASN A 25 1.053 -1.368 -7.471 1.00 9.33 O ATOM 391 CB ASN A 25 3.529 0.259 -8.743 1.00 16.78 C ATOM 392 CG ASN A 25 3.763 0.983 -10.056 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.863 1.394 -10.853 1.00 25.66 O ATOM 394 ND2 ASN A 25 5.093 1.129 -10.322 1.00 24.70 N ATOM 0 H ASN A 25 2.637 2.524 -7.794 1.00 9.43 H new ATOM 0 HA ASN A 25 1.426 0.349 -9.159 1.00 10.96 H new ATOM 0 HB2 ASN A 25 4.234 0.602 -7.986 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.688 -0.813 -8.864 1.00 16.78 H new ATOM 0 HD21 ASN A 25 5.394 1.581 -11.185 1.00 24.70 H new ATOM 0 HD22 ASN A 25 5.787 0.786 -9.657 1.00 24.70 H new ATOM 401 N VAL A 26 1.904 -0.055 -5.923 1.00 6.52 N ATOM 402 CA VAL A 26 1.424 -0.932 -4.870 1.00 5.53 C ATOM 403 C VAL A 26 -0.042 -1.060 -4.740 1.00 4.42 C ATOM 404 O VAL A 26 -0.598 -2.138 -4.662 1.00 3.40 O ATOM 405 CB VAL A 26 2.063 -0.515 -3.548 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.407 -1.011 -2.294 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.502 -0.918 -3.601 1.00 8.12 C ATOM 0 H VAL A 26 2.406 0.771 -5.596 1.00 6.52 H new ATOM 0 HA VAL A 26 1.733 -1.936 -5.161 1.00 5.53 H new ATOM 0 HB VAL A 26 1.932 0.564 -3.467 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.957 -0.645 -1.427 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.380 -0.648 -2.252 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.407 -2.101 -2.290 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.994 -0.635 -2.670 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.573 -1.997 -3.736 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.990 -0.415 -4.436 1.00 8.12 H new ATOM 417 N LYS A 27 -0.719 0.068 -4.912 1.00 2.64 N ATOM 418 CA LYS A 27 -2.138 0.104 -5.030 1.00 4.14 C ATOM 419 C LYS A 27 -2.749 -0.593 -6.259 1.00 5.58 C ATOM 420 O LYS A 27 -3.774 -1.196 -6.086 1.00 4.11 O ATOM 421 CB LYS A 27 -2.728 1.466 -4.832 1.00 3.97 C ATOM 422 CG LYS A 27 -2.404 2.190 -3.497 1.00 7.45 C ATOM 423 CD LYS A 27 -3.018 3.606 -3.350 1.00 9.02 C ATOM 424 CE LYS A 27 -2.780 4.168 -1.920 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.114 5.586 -1.748 1.00 15.47 N ATOM 0 H LYS A 27 -0.276 0.985 -4.972 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.435 -0.520 -4.187 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.393 2.102 -5.652 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.811 1.381 -4.916 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.756 1.571 -2.672 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.321 2.268 -3.398 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.576 4.277 -4.087 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.088 3.566 -3.556 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.369 3.583 -1.213 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.732 4.023 -1.659 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.054 5.837 -0.741 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -2.445 6.169 -2.291 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.081 5.759 -2.090 1.00 15.47 H new ATOM 439 N ALA A 28 -2.172 -0.475 -7.476 1.00 6.61 N ATOM 440 CA ALA A 28 -2.599 -1.169 -8.712 1.00 7.74 C ATOM 441 C ALA A 28 -2.643 -2.717 -8.637 1.00 9.17 C ATOM 442 O ALA A 28 -3.557 -3.358 -9.161 1.00 11.45 O ATOM 443 CB ALA A 28 -1.660 -0.803 -9.887 1.00 7.68 C ATOM 0 H ALA A 28 -1.365 0.130 -7.630 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.622 -0.823 -8.859 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -1.987 -1.321 -10.789 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.691 0.273 -10.056 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.641 -1.103 -9.645 1.00 7.68 H new ATOM 449 N LYS A 29 -1.609 -3.337 -8.027 1.00 8.96 N ATOM 450 CA LYS A 29 -1.431 -4.695 -7.662 1.00 7.90 C ATOM 451 C LYS A 29 -2.529 -5.181 -6.718 1.00 6.92 C ATOM 452 O LYS A 29 -3.118 -6.211 -6.939 1.00 6.87 O ATOM 453 CB LYS A 29 -0.046 -4.901 -6.962 1.00 10.28 C ATOM 454 CG LYS A 29 1.121 -4.806 -7.986 1.00 14.94 C ATOM 455 CD LYS A 29 2.489 -4.753 -7.315 1.00 19.69 C ATOM 456 CE LYS A 29 3.764 -4.629 -8.257 1.00 22.63 C ATOM 457 NZ LYS A 29 3.956 -5.802 -9.091 1.00 24.98 N ATOM 0 H LYS A 29 -0.789 -2.792 -7.759 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.477 -5.275 -8.584 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.087 -4.149 -6.184 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -0.025 -5.874 -6.471 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.082 -5.665 -8.656 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.988 -3.916 -8.601 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.494 -3.906 -6.628 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.603 -5.654 -6.712 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.658 -3.749 -8.892 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.651 -4.474 -7.643 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.799 -5.671 -9.686 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.084 -6.640 -8.488 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.122 -5.937 -9.698 1.00 24.98 H new ATOM 471 N ILE A 30 -2.881 -4.411 -5.682 1.00 4.57 N ATOM 472 CA ILE A 30 -4.038 -4.669 -4.768 1.00 5.58 C ATOM 473 C ILE A 30 -5.360 -4.506 -5.500 1.00 7.26 C ATOM 474 O ILE A 30 -6.324 -5.177 -5.214 1.00 9.46 O ATOM 475 CB ILE A 30 -3.918 -3.859 -3.451 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.627 -4.124 -2.636 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.193 -4.031 -2.557 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.545 -5.400 -1.807 1.00 2.00 C ATOM 0 H ILE A 30 -2.366 -3.566 -5.436 1.00 4.57 H new ATOM 0 HA ILE A 30 -4.013 -5.712 -4.452 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.843 -2.820 -3.771 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -1.789 -4.126 -3.333 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -2.480 -3.280 -1.962 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.077 -3.451 -1.642 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.069 -3.679 -3.101 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.321 -5.084 -2.305 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.583 -5.441 -1.296 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -3.348 -5.407 -1.070 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.646 -6.266 -2.461 1.00 2.00 H new ATOM 490 N GLN A 31 -5.506 -3.595 -6.487 1.00 7.06 N ATOM 491 CA GLN A 31 -6.683 -3.543 -7.299 1.00 8.67 C ATOM 492 C GLN A 31 -6.878 -4.746 -8.189 1.00 10.90 C ATOM 493 O GLN A 31 -7.952 -5.348 -8.306 1.00 9.63 O ATOM 494 CB GLN A 31 -6.720 -2.265 -8.099 1.00 9.12 C ATOM 495 CG GLN A 31 -8.020 -1.943 -8.855 1.00 10.76 C ATOM 496 CD GLN A 31 -7.874 -0.706 -9.691 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.740 -0.317 -9.917 1.00 14.48 O ATOM 498 NE2 GLN A 31 -8.985 -0.091 -10.117 1.00 14.76 N ATOM 0 H GLN A 31 -4.804 -2.893 -6.720 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.523 -3.560 -6.605 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.510 -1.437 -7.422 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.907 -2.298 -8.825 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.290 -2.785 -9.492 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.834 -1.809 -8.142 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.901 -0.477 -9.888 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -8.915 0.763 -10.670 1.00 14.76 H new ATOM 507 N ASP A 32 -5.821 -5.249 -8.755 1.00 10.93 N ATOM 508 CA ASP A 32 -5.763 -6.508 -9.458 1.00 14.01 C ATOM 509 C ASP A 32 -6.086 -7.739 -8.578 1.00 14.04 C ATOM 510 O ASP A 32 -6.878 -8.575 -8.927 1.00 13.39 O ATOM 511 CB ASP A 32 -4.322 -6.503 -10.098 1.00 18.01 C ATOM 512 CG ASP A 32 -4.273 -7.584 -11.150 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.147 -8.801 -10.862 1.00 25.17 O ATOM 514 OD2 ASP A 32 -4.505 -7.171 -12.295 1.00 26.29 O ATOM 0 H ASP A 32 -4.922 -4.768 -8.741 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.540 -6.601 -10.217 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -4.105 -5.531 -10.541 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.565 -6.681 -9.334 1.00 18.01 H new ATOM 519 N LYS A 33 -5.495 -7.778 -7.361 1.00 14.22 N ATOM 520 CA LYS A 33 -5.670 -8.899 -6.428 1.00 14.00 C ATOM 521 C LYS A 33 -7.006 -8.949 -5.786 1.00 12.37 C ATOM 522 O LYS A 33 -7.675 -10.017 -5.779 1.00 12.17 O ATOM 523 CB LYS A 33 -4.515 -8.918 -5.391 1.00 18.62 C ATOM 524 CG LYS A 33 -3.254 -9.721 -5.902 1.00 24.00 C ATOM 525 CD LYS A 33 -2.246 -9.801 -4.740 1.00 27.61 C ATOM 526 CE LYS A 33 -0.910 -10.484 -4.918 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.083 -11.872 -5.435 1.00 30.06 N ATOM 0 H LYS A 33 -4.890 -7.037 -7.007 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.622 -9.812 -7.021 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.221 -7.894 -5.162 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.873 -9.363 -4.462 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.543 -10.721 -6.227 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.807 -9.223 -6.762 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.043 -8.778 -4.422 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.751 -10.298 -3.912 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.293 -9.909 -5.609 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.381 -10.510 -3.965 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.151 -12.319 -5.548 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.652 -12.424 -4.763 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.567 -11.842 -6.355 1.00 30.06 H new ATOM 541 N GLU A 34 -7.471 -7.861 -5.213 1.00 10.11 N ATOM 542 CA GLU A 34 -8.569 -7.809 -4.292 1.00 10.07 C ATOM 543 C GLU A 34 -9.711 -6.956 -4.808 1.00 9.32 C ATOM 544 O GLU A 34 -10.847 -6.906 -4.289 1.00 11.61 O ATOM 545 CB GLU A 34 -8.055 -7.056 -2.943 1.00 14.77 C ATOM 546 CG GLU A 34 -6.928 -7.893 -2.298 1.00 18.75 C ATOM 547 CD GLU A 34 -7.551 -9.088 -1.703 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.476 -8.952 -0.865 1.00 25.19 O ATOM 549 OE2 GLU A 34 -7.160 -10.286 -1.944 1.00 21.95 O ATOM 0 H GLU A 34 -7.066 -6.942 -5.392 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.908 -8.832 -4.133 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.691 -6.057 -3.185 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.881 -6.933 -2.242 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.187 -8.178 -3.044 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.407 -7.313 -1.537 1.00 18.75 H new ATOM 556 N GLY A 35 -9.627 -6.322 -5.981 1.00 7.22 N ATOM 557 CA GLY A 35 -10.640 -5.598 -6.610 1.00 6.29 C ATOM 558 C GLY A 35 -10.981 -4.185 -6.066 1.00 6.93 C ATOM 559 O GLY A 35 -12.012 -3.571 -6.269 1.00 7.41 O ATOM 0 H GLY A 35 -8.765 -6.326 -6.526 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.371 -5.494 -7.661 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.550 -6.197 -6.572 1.00 6.29 H new ATOM 563 N ILE A 36 -10.016 -3.585 -5.237 1.00 5.86 N ATOM 564 CA ILE A 36 -10.242 -2.434 -4.365 1.00 6.07 C ATOM 565 C ILE A 36 -9.636 -1.296 -5.147 1.00 6.36 C ATOM 566 O ILE A 36 -8.400 -1.241 -5.203 1.00 6.18 O ATOM 567 CB ILE A 36 -9.622 -2.498 -2.973 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.144 -3.834 -2.234 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.059 -1.232 -2.172 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.286 -4.251 -1.046 1.00 9.49 C ATOM 0 H ILE A 36 -9.057 -3.929 -5.189 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.306 -2.351 -4.141 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.534 -2.525 -3.036 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.167 -3.674 -1.894 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.172 -4.651 -2.955 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.623 -1.264 -1.174 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.714 -0.337 -2.690 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.146 -1.209 -2.092 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.698 -5.156 -0.600 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.267 -4.443 -1.383 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.278 -3.452 -0.305 1.00 9.49 H new ATOM 582 N PRO A 37 -10.338 -0.336 -5.748 1.00 8.65 N ATOM 583 CA PRO A 37 -9.799 0.868 -6.224 1.00 9.18 C ATOM 584 C PRO A 37 -8.685 1.575 -5.389 1.00 9.85 C ATOM 585 O PRO A 37 -8.826 1.664 -4.177 1.00 8.51 O ATOM 586 CB PRO A 37 -11.022 1.817 -6.408 1.00 11.42 C ATOM 587 CG PRO A 37 -12.226 0.871 -6.579 1.00 9.27 C ATOM 588 CD PRO A 37 -11.817 -0.224 -5.610 1.00 8.33 C ATOM 0 HA PRO A 37 -9.251 0.624 -7.134 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.150 2.470 -5.545 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -10.897 2.461 -7.279 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.171 1.341 -6.307 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.333 0.508 -7.601 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.099 0.029 -4.588 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.307 -1.167 -5.852 1.00 8.33 H new ATOM 596 N PRO A 38 -7.706 2.128 -6.041 1.00 8.71 N ATOM 597 CA PRO A 38 -6.782 3.020 -5.324 1.00 9.08 C ATOM 598 C PRO A 38 -7.337 4.187 -4.633 1.00 9.28 C ATOM 599 O PRO A 38 -6.702 4.739 -3.742 1.00 6.50 O ATOM 600 CB PRO A 38 -5.788 3.461 -6.428 1.00 10.31 C ATOM 601 CG PRO A 38 -5.796 2.362 -7.457 1.00 10.81 C ATOM 602 CD PRO A 38 -7.233 1.758 -7.387 1.00 12.00 C ATOM 0 HA PRO A 38 -6.360 2.472 -4.482 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.091 4.411 -6.869 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.788 3.604 -6.018 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.579 2.751 -8.452 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.040 1.609 -7.237 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.878 2.169 -8.164 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.219 0.677 -7.523 1.00 12.00 H new ATOM 610 N ASP A 39 -8.498 4.694 -5.014 1.00 11.20 N ATOM 611 CA ASP A 39 -9.012 5.856 -4.265 1.00 14.96 C ATOM 612 C ASP A 39 -9.735 5.458 -2.947 1.00 13.99 C ATOM 613 O ASP A 39 -10.201 6.288 -2.203 1.00 13.75 O ATOM 614 CB ASP A 39 -9.998 6.705 -5.116 1.00 24.16 C ATOM 615 CG ASP A 39 -9.194 7.401 -6.206 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.846 6.834 -7.278 1.00 34.22 O ATOM 617 OD2 ASP A 39 -8.880 8.595 -6.020 1.00 35.55 O ATOM 0 H ASP A 39 -9.078 4.357 -5.782 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.127 6.443 -4.020 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.767 6.070 -5.556 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.508 7.438 -4.491 1.00 24.16 H new ATOM 622 N GLN A 40 -9.845 4.127 -2.717 1.00 11.60 N ATOM 623 CA GLN A 40 -10.420 3.460 -1.596 1.00 10.76 C ATOM 624 C GLN A 40 -9.389 2.730 -0.761 1.00 8.01 C ATOM 625 O GLN A 40 -9.705 1.969 0.165 1.00 8.96 O ATOM 626 CB GLN A 40 -11.472 2.361 -2.006 1.00 11.14 C ATOM 627 CG GLN A 40 -12.646 2.988 -2.740 1.00 14.85 C ATOM 628 CD GLN A 40 -13.835 2.065 -2.957 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.239 1.838 -4.134 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.476 1.658 -1.862 1.00 18.16 N ATOM 0 H GLN A 40 -9.489 3.457 -3.398 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.892 4.266 -1.035 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -10.996 1.614 -2.642 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.828 1.842 -1.116 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.981 3.861 -2.180 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.300 3.345 -3.710 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.097 1.874 -0.940 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.345 1.131 -1.946 1.00 18.16 H new ATOM 639 N GLN A 41 -8.082 2.979 -1.071 1.00 6.52 N ATOM 640 CA GLN A 41 -6.996 2.386 -0.268 1.00 3.87 C ATOM 641 C GLN A 41 -6.299 3.383 0.485 1.00 4.79 C ATOM 642 O GLN A 41 -5.853 4.392 -0.081 1.00 6.34 O ATOM 643 CB GLN A 41 -6.048 1.572 -1.195 1.00 4.20 C ATOM 644 CG GLN A 41 -6.659 0.294 -1.842 1.00 3.20 C ATOM 645 CD GLN A 41 -5.756 -0.481 -2.737 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.793 -1.024 -2.194 1.00 5.21 O ATOM 647 NE2 GLN A 41 -5.923 -0.561 -4.081 1.00 7.13 N ATOM 0 H GLN A 41 -7.773 3.567 -1.845 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.425 1.701 0.463 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.700 2.228 -1.993 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.171 1.279 -0.618 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.000 -0.365 -1.044 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.540 0.586 -2.413 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -6.723 -0.109 -4.523 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.248 -1.074 -4.649 1.00 7.13 H new ATOM 656 N ARG A 42 -6.038 3.189 1.801 1.00 5.73 N ATOM 657 CA ARG A 42 -5.252 4.071 2.616 1.00 6.97 C ATOM 658 C ARG A 42 -4.201 3.221 3.159 1.00 7.15 C ATOM 659 O ARG A 42 -4.494 2.205 3.817 1.00 7.33 O ATOM 660 CB ARG A 42 -6.006 4.633 3.783 1.00 13.23 C ATOM 661 CG ARG A 42 -6.908 5.855 3.497 1.00 21.27 C ATOM 662 CD ARG A 42 -7.361 6.584 4.743 1.00 26.14 C ATOM 663 NE ARG A 42 -7.952 7.885 4.270 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.073 8.428 4.673 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.908 7.865 5.501 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.557 9.544 4.034 1.00 36.39 N ATOM 0 H ARG A 42 -6.392 2.382 2.315 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.914 4.916 2.017 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.627 3.841 4.201 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.286 4.913 4.552 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.368 6.552 2.856 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.786 5.525 2.941 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.098 5.998 5.292 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.524 6.758 5.419 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.425 8.396 3.562 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.705 6.940 5.879 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.764 8.350 5.770 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -9.043 9.946 3.250 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.430 9.971 4.344 1.00 36.39 H new ATOM 680 N LEU A 43 -2.906 3.554 2.919 1.00 4.65 N ATOM 681 CA LEU A 43 -1.775 2.714 3.508 1.00 3.51 C ATOM 682 C LEU A 43 -1.029 3.482 4.530 1.00 5.56 C ATOM 683 O LEU A 43 -0.628 4.629 4.326 1.00 4.19 O ATOM 684 CB LEU A 43 -0.762 2.229 2.404 1.00 3.74 C ATOM 685 CG LEU A 43 -1.339 1.636 1.119 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.202 1.198 0.198 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.333 0.516 1.391 1.00 6.41 C ATOM 0 H LEU A 43 -2.606 4.350 2.356 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.242 1.840 3.963 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.135 3.077 2.129 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.109 1.482 2.854 1.00 3.74 H new ATOM 0 HG LEU A 43 -1.912 2.411 0.610 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.617 0.776 -0.717 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.419 2.059 -0.049 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.405 0.446 0.702 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.713 0.129 0.445 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.837 -0.286 1.938 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.162 0.901 1.985 1.00 6.41 H new ATOM 699 N ILE A 44 -0.867 2.872 5.721 1.00 4.58 N ATOM 700 CA ILE A 44 -0.295 3.458 6.940 1.00 5.55 C ATOM 701 C ILE A 44 0.929 2.660 7.224 1.00 5.46 C ATOM 702 O ILE A 44 0.816 1.448 7.505 1.00 6.04 O ATOM 703 CB ILE A 44 -1.262 3.513 8.135 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.496 4.392 7.839 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.491 3.969 9.412 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.734 3.587 7.389 1.00 13.90 C ATOM 0 H ILE A 44 -1.149 1.902 5.861 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.066 4.511 6.779 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.654 2.512 8.317 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.749 4.962 8.733 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.240 5.113 7.063 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.178 4.007 10.257 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.309 3.261 9.626 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.065 4.958 9.246 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.562 4.269 7.199 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.499 3.038 6.477 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -4.016 2.884 8.173 1.00 13.90 H new ATOM 718 N PHE A 45 2.138 3.273 7.088 1.00 6.75 N ATOM 719 CA PHE A 45 3.445 2.737 7.461 1.00 4.70 C ATOM 720 C PHE A 45 4.049 3.609 8.550 1.00 6.34 C ATOM 721 O PHE A 45 4.066 4.811 8.318 1.00 5.45 O ATOM 722 CB PHE A 45 4.421 2.763 6.202 1.00 5.51 C ATOM 723 CG PHE A 45 5.703 1.998 6.372 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.673 0.603 6.615 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.923 2.667 6.554 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.799 -0.139 6.880 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.084 1.934 6.893 1.00 6.64 C ATOM 728 CZ PHE A 45 8.005 0.577 6.987 1.00 6.84 C ATOM 0 H PHE A 45 2.212 4.209 6.690 1.00 6.75 H new ATOM 0 HA PHE A 45 3.322 1.713 7.813 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.888 2.361 5.340 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.663 3.800 5.971 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.719 0.098 6.591 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.975 3.739 6.435 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.760 -1.212 6.999 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.019 2.442 7.075 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.916 0.022 7.152 1.00 6.84 H new ATOM 738 N ALA A 46 4.685 3.069 9.567 1.00 6.53 N ATOM 739 CA ALA A 46 5.246 3.794 10.683 1.00 7.15 C ATOM 740 C ALA A 46 4.258 4.852 11.215 1.00 9.00 C ATOM 741 O ALA A 46 4.621 5.981 11.511 1.00 11.15 O ATOM 742 CB ALA A 46 6.534 4.439 10.228 1.00 8.99 C ATOM 0 H ALA A 46 4.831 2.062 9.640 1.00 6.53 H new ATOM 0 HA ALA A 46 5.445 3.106 11.504 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.976 4.993 11.056 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.229 3.668 9.895 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.328 5.122 9.404 1.00 8.99 H new ATOM 748 N GLY A 47 3.028 4.525 11.403 1.00 9.35 N ATOM 749 CA GLY A 47 2.031 5.528 11.799 1.00 11.68 C ATOM 750 C GLY A 47 1.654 6.625 10.838 1.00 11.14 C ATOM 751 O GLY A 47 0.937 7.547 11.322 1.00 13.93 O ATOM 0 H GLY A 47 2.662 3.579 11.296 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.117 4.994 12.058 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.392 6.004 12.711 1.00 11.68 H new ATOM 755 N LYS A 48 1.961 6.657 9.537 1.00 10.47 N ATOM 756 CA LYS A 48 1.659 7.802 8.649 1.00 8.82 C ATOM 757 C LYS A 48 1.054 7.352 7.296 1.00 7.68 C ATOM 758 O LYS A 48 1.437 6.297 6.769 1.00 6.47 O ATOM 759 CB LYS A 48 2.977 8.479 8.241 1.00 9.74 C ATOM 760 CG LYS A 48 3.559 9.287 9.371 1.00 14.14 C ATOM 761 CD LYS A 48 2.843 10.685 9.591 1.00 16.32 C ATOM 762 CE LYS A 48 3.667 11.715 10.318 1.00 20.04 C ATOM 763 NZ LYS A 48 4.948 12.085 9.607 1.00 23.92 N ATOM 0 H LYS A 48 2.430 5.887 9.060 1.00 10.47 H new ATOM 0 HA LYS A 48 0.971 8.442 9.202 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.695 7.720 7.928 1.00 9.74 H new ATOM 0 HB3 LYS A 48 2.803 9.127 7.382 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.494 8.707 10.292 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.618 9.458 9.176 1.00 14.14 H new ATOM 0 HD2 LYS A 48 2.560 11.088 8.619 1.00 16.32 H new ATOM 0 HD3 LYS A 48 1.921 10.520 10.148 1.00 16.32 H new ATOM 0 HE2 LYS A 48 3.067 12.614 10.457 1.00 20.04 H new ATOM 0 HE3 LYS A 48 3.910 11.337 11.311 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 5.350 12.942 10.039 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 5.629 11.303 9.690 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 4.748 12.265 8.602 1.00 23.92 H new ATOM 777 N GLN A 49 0.059 8.084 6.677 1.00 8.89 N ATOM 778 CA GLN A 49 -0.431 7.804 5.337 1.00 7.18 C ATOM 779 C GLN A 49 0.685 8.035 4.342 1.00 8.23 C ATOM 780 O GLN A 49 1.559 8.921 4.565 1.00 9.70 O ATOM 781 CB GLN A 49 -1.514 8.811 4.893 1.00 11.67 C ATOM 782 CG GLN A 49 -2.736 8.918 5.886 1.00 15.82 C ATOM 783 CD GLN A 49 -3.573 7.692 6.082 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.554 6.669 5.361 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.422 7.769 7.119 1.00 20.67 N ATOM 0 H GLN A 49 -0.404 8.877 7.121 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.813 6.783 5.361 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.058 9.795 4.786 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.883 8.522 3.909 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.353 9.224 6.860 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -3.387 9.718 5.534 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -4.436 8.603 7.706 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.053 6.993 7.320 1.00 20.67 H new ATOM 794 N LEU A 50 0.657 7.267 3.244 1.00 6.51 N ATOM 795 CA LEU A 50 1.582 7.369 2.140 1.00 7.41 C ATOM 796 C LEU A 50 0.944 8.183 1.039 1.00 8.27 C ATOM 797 O LEU A 50 -0.254 8.326 0.938 1.00 8.34 O ATOM 798 CB LEU A 50 2.081 5.976 1.706 1.00 7.13 C ATOM 799 CG LEU A 50 2.608 5.117 2.950 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.938 3.701 2.434 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.900 5.730 3.541 1.00 9.11 C ATOM 0 H LEU A 50 -0.041 6.536 3.109 1.00 6.51 H new ATOM 0 HA LEU A 50 2.485 7.900 2.440 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.272 5.439 1.210 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.883 6.089 0.977 1.00 7.13 H new ATOM 0 HG LEU A 50 1.843 5.101 3.726 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.301 3.088 3.259 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.040 3.248 2.014 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.707 3.764 1.664 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.236 5.127 4.384 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.676 5.749 2.776 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.699 6.746 3.879 1.00 9.11 H new ATOM 813 N GLU A 51 1.771 8.738 0.106 1.00 9.43 N ATOM 814 CA GLU A 51 1.343 9.321 -1.141 1.00 11.90 C ATOM 815 C GLU A 51 1.583 8.383 -2.363 1.00 11.49 C ATOM 816 O GLU A 51 2.535 7.622 -2.424 1.00 9.88 O ATOM 817 CB GLU A 51 2.066 10.737 -1.359 1.00 16.56 C ATOM 818 CG GLU A 51 1.902 11.718 -0.202 1.00 26.06 C ATOM 819 CD GLU A 51 0.415 12.140 -0.070 1.00 29.86 C ATOM 820 OE1 GLU A 51 -0.197 12.528 -1.095 1.00 33.44 O ATOM 821 OE2 GLU A 51 -0.137 12.146 1.058 1.00 32.13 O ATOM 0 H GLU A 51 2.782 8.779 0.233 1.00 9.43 H new ATOM 0 HA GLU A 51 0.265 9.469 -1.076 1.00 11.90 H new ATOM 0 HB2 GLU A 51 3.130 10.565 -1.525 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.672 11.196 -2.266 1.00 16.56 H new ATOM 0 HG2 GLU A 51 2.242 11.258 0.726 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.525 12.597 -0.369 1.00 26.06 H new ATOM 828 N ASP A 52 0.685 8.536 -3.336 1.00 12.71 N ATOM 829 CA ASP A 52 0.517 7.756 -4.512 1.00 16.56 C ATOM 830 C ASP A 52 1.721 7.856 -5.401 1.00 15.83 C ATOM 831 O ASP A 52 2.181 6.849 -5.903 1.00 17.21 O ATOM 832 CB ASP A 52 -0.776 8.172 -5.314 1.00 21.05 C ATOM 833 CG ASP A 52 -2.007 7.971 -4.528 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.165 7.208 -3.534 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.993 8.670 -4.837 1.00 25.82 O ATOM 0 H ASP A 52 0.000 9.291 -3.293 1.00 12.71 H new ATOM 0 HA ASP A 52 0.398 6.721 -4.190 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.700 9.220 -5.605 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.835 7.589 -6.233 1.00 21.05 H new ATOM 840 N GLY A 53 2.217 9.058 -5.582 1.00 15.00 N ATOM 841 CA GLY A 53 3.258 9.418 -6.527 1.00 11.77 C ATOM 842 C GLY A 53 4.663 9.409 -5.903 1.00 11.10 C ATOM 843 O GLY A 53 5.656 9.833 -6.470 1.00 11.25 O ATOM 0 H GLY A 53 1.888 9.860 -5.044 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.235 8.724 -7.367 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.050 10.410 -6.928 1.00 11.77 H new ATOM 847 N ARG A 54 4.814 8.817 -4.730 1.00 8.53 N ATOM 848 CA ARG A 54 6.125 8.591 -4.114 1.00 9.05 C ATOM 849 C ARG A 54 6.609 7.167 -4.100 1.00 8.96 C ATOM 850 O ARG A 54 5.798 6.244 -3.995 1.00 11.60 O ATOM 851 CB ARG A 54 6.222 8.970 -2.567 1.00 7.97 C ATOM 852 CG ARG A 54 6.313 10.487 -2.304 1.00 9.62 C ATOM 853 CD ARG A 54 7.540 11.231 -2.956 1.00 12.20 C ATOM 854 NE ARG A 54 7.298 12.683 -2.641 1.00 18.23 N ATOM 855 CZ ARG A 54 8.102 13.390 -1.823 1.00 22.08 C ATOM 856 NH1 ARG A 54 9.153 12.871 -1.312 1.00 25.50 N ATOM 857 NH2 ARG A 54 7.920 14.683 -1.622 1.00 23.38 N ATOM 0 H ARG A 54 4.032 8.476 -4.171 1.00 8.53 H new ATOM 0 HA ARG A 54 6.719 9.235 -4.762 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.349 8.572 -2.049 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.097 8.483 -2.137 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.397 10.954 -2.666 1.00 9.62 H new ATOM 0 HG3 ARG A 54 6.348 10.647 -1.226 1.00 9.62 H new ATOM 0 HD2 ARG A 54 8.485 10.884 -2.537 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.585 11.058 -4.031 1.00 12.20 H new ATOM 0 HE ARG A 54 6.495 13.149 -3.063 1.00 18.23 H new ATOM 0 HH11 ARG A 54 9.397 11.903 -1.521 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.747 13.425 -0.695 1.00 25.50 H new ATOM 0 HH21 ARG A 54 7.156 15.170 -2.091 1.00 23.38 H new ATOM 0 HH22 ARG A 54 8.543 15.195 -0.997 1.00 23.38 H new ATOM 871 N THR A 55 7.897 6.900 -4.333 1.00 9.05 N ATOM 872 CA THR A 55 8.536 5.621 -4.262 1.00 9.03 C ATOM 873 C THR A 55 8.672 4.968 -2.847 1.00 8.15 C ATOM 874 O THR A 55 8.639 5.675 -1.852 1.00 5.91 O ATOM 875 CB THR A 55 9.841 5.515 -5.108 1.00 11.15 C ATOM 876 OG1 THR A 55 10.824 6.442 -4.617 1.00 11.95 O ATOM 877 CG2 THR A 55 9.545 5.898 -6.591 1.00 11.71 C ATOM 0 H THR A 55 8.551 7.638 -4.594 1.00 9.05 H new ATOM 0 HA THR A 55 7.794 4.987 -4.747 1.00 9.03 H new ATOM 0 HB THR A 55 10.208 4.491 -5.037 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.641 6.367 -5.153 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.461 5.822 -7.176 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.796 5.220 -6.999 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.171 6.921 -6.635 1.00 11.71 H new ATOM 885 N LEU A 56 8.719 3.664 -2.793 1.00 6.91 N ATOM 886 CA LEU A 56 9.015 2.830 -1.596 1.00 8.29 C ATOM 887 C LEU A 56 10.294 3.168 -0.844 1.00 8.05 C ATOM 888 O LEU A 56 10.366 3.283 0.390 1.00 10.17 O ATOM 889 CB LEU A 56 8.947 1.374 -1.988 1.00 6.60 C ATOM 890 CG LEU A 56 7.550 0.698 -2.213 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.733 -0.716 -2.706 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.625 0.780 -1.087 1.00 8.64 C ATOM 0 H LEU A 56 8.545 3.094 -3.621 1.00 6.91 H new ATOM 0 HA LEU A 56 8.245 3.065 -0.861 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.518 1.257 -2.909 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.465 0.804 -1.217 1.00 6.60 H new ATOM 0 HG LEU A 56 7.054 1.288 -2.984 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.757 -1.177 -2.859 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.281 -0.705 -3.648 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.293 -1.289 -1.967 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.691 0.282 -1.347 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.066 0.293 -0.218 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.427 1.826 -0.855 1.00 8.64 H new ATOM 904 N SER A 57 11.356 3.407 -1.631 1.00 8.92 N ATOM 905 CA SER A 57 12.669 3.974 -1.237 1.00 9.00 C ATOM 906 C SER A 57 12.515 5.223 -0.346 1.00 9.44 C ATOM 907 O SER A 57 13.124 5.308 0.745 1.00 10.91 O ATOM 908 CB SER A 57 13.672 4.068 -2.370 1.00 10.32 C ATOM 909 OG SER A 57 14.985 4.024 -1.936 1.00 13.59 O ATOM 0 H SER A 57 11.324 3.197 -2.629 1.00 8.92 H new ATOM 0 HA SER A 57 13.151 3.243 -0.588 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.499 3.250 -3.070 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.507 4.996 -2.917 1.00 10.32 H new ATOM 0 HG SER A 57 15.587 4.087 -2.707 1.00 13.59 H new ATOM 915 N ASP A 58 11.735 6.204 -0.846 1.00 9.11 N ATOM 916 CA ASP A 58 11.565 7.482 -0.288 1.00 7.91 C ATOM 917 C ASP A 58 10.987 7.462 1.208 1.00 9.12 C ATOM 918 O ASP A 58 11.328 8.284 2.005 1.00 8.61 O ATOM 919 CB ASP A 58 10.572 8.214 -1.134 1.00 8.41 C ATOM 920 CG ASP A 58 10.718 9.681 -0.975 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.746 10.225 -1.531 1.00 11.70 O ATOM 922 OD2 ASP A 58 9.812 10.360 -0.408 1.00 10.05 O ATOM 0 H ASP A 58 11.193 6.077 -1.701 1.00 9.11 H new ATOM 0 HA ASP A 58 12.548 7.953 -0.255 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.710 7.942 -2.181 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.561 7.913 -0.857 1.00 8.41 H new ATOM 927 N TYR A 59 10.153 6.468 1.512 1.00 7.97 N ATOM 928 CA TYR A 59 9.630 6.238 2.858 1.00 8.45 C ATOM 929 C TYR A 59 10.507 5.331 3.722 1.00 10.98 C ATOM 930 O TYR A 59 10.170 5.024 4.856 1.00 12.95 O ATOM 931 CB TYR A 59 8.279 5.516 2.761 1.00 7.94 C ATOM 932 CG TYR A 59 7.331 6.487 2.213 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.036 7.650 3.026 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.671 6.324 0.985 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.028 8.605 2.647 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.718 7.252 0.647 1.00 6.52 C ATOM 937 CZ TYR A 59 5.386 8.371 1.408 1.00 6.76 C ATOM 938 OH TYR A 59 4.415 9.270 1.115 1.00 7.63 O ATOM 0 H TYR A 59 9.818 5.793 0.824 1.00 7.97 H new ATOM 0 HA TYR A 59 9.574 7.226 3.315 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.352 4.639 2.118 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.954 5.166 3.741 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.588 7.804 3.942 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.905 5.498 0.330 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.777 9.450 3.271 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.184 7.104 -0.280 1.00 6.52 H new ATOM 0 HH TYR A 59 4.552 9.616 0.208 1.00 7.63 H new ATOM 948 N ASN A 60 11.657 4.736 3.155 1.00 12.38 N ATOM 949 CA ASN A 60 12.482 3.752 3.811 1.00 13.94 C ATOM 950 C ASN A 60 11.717 2.392 4.091 1.00 14.16 C ATOM 951 O ASN A 60 11.994 1.673 5.055 1.00 14.26 O ATOM 952 CB ASN A 60 13.227 4.289 5.062 1.00 19.23 C ATOM 953 CG ASN A 60 14.283 5.326 4.666 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.071 6.524 4.718 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.484 4.978 4.247 1.00 24.09 N ATOM 0 H ASN A 60 11.987 4.971 2.219 1.00 12.38 H new ATOM 0 HA ASN A 60 13.266 3.519 3.091 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.512 4.737 5.752 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.703 3.462 5.589 1.00 19.23 H new ATOM 0 HD21 ASN A 60 16.163 5.695 3.992 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.734 3.992 4.178 1.00 24.09 H new ATOM 962 N ILE A 61 10.909 1.984 3.169 1.00 11.08 N ATOM 963 CA ILE A 61 10.297 0.658 3.255 1.00 11.78 C ATOM 964 C ILE A 61 11.266 -0.459 2.783 1.00 13.74 C ATOM 965 O ILE A 61 11.658 -0.484 1.622 1.00 14.60 O ATOM 966 CB ILE A 61 9.020 0.641 2.449 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.943 1.479 3.223 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.522 -0.823 2.145 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.817 1.967 2.234 1.00 11.42 C ATOM 0 H ILE A 61 10.646 2.528 2.347 1.00 11.08 H new ATOM 0 HA ILE A 61 10.067 0.453 4.301 1.00 11.78 H new ATOM 0 HB ILE A 61 9.204 1.090 1.473 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.503 0.875 4.016 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.415 2.338 3.701 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.601 -0.781 1.563 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.285 -1.357 1.578 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.335 -1.346 3.083 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.076 2.547 2.784 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.260 2.589 1.456 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.335 1.103 1.777 1.00 11.42 H new ATOM 981 N GLN A 62 11.791 -1.329 3.728 1.00 13.97 N ATOM 982 CA GLN A 62 12.671 -2.459 3.420 1.00 15.52 C ATOM 983 C GLN A 62 11.988 -3.743 3.040 1.00 13.94 C ATOM 984 O GLN A 62 10.797 -3.836 3.259 1.00 12.15 O ATOM 985 CB GLN A 62 13.568 -2.782 4.727 1.00 19.53 C ATOM 986 CG GLN A 62 14.519 -1.564 5.107 1.00 26.38 C ATOM 987 CD GLN A 62 15.601 -1.793 6.167 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.377 -2.485 7.172 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.787 -1.243 6.032 1.00 32.71 N ATOM 0 H GLN A 62 11.594 -1.237 4.725 1.00 13.97 H new ATOM 0 HA GLN A 62 13.241 -2.137 2.548 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.914 -3.009 5.569 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.172 -3.671 4.543 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.013 -1.230 4.194 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.888 -0.743 5.447 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.993 -0.670 5.214 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.501 -1.389 6.746 1.00 32.71 H new ATOM 998 N LYS A 63 12.672 -4.700 2.521 1.00 11.73 N ATOM 999 CA LYS A 63 12.212 -5.982 2.164 1.00 11.97 C ATOM 1000 C LYS A 63 11.631 -6.680 3.415 1.00 10.41 C ATOM 1001 O LYS A 63 12.099 -6.482 4.536 1.00 9.59 O ATOM 1002 CB LYS A 63 13.399 -6.841 1.515 1.00 13.73 C ATOM 1003 CG LYS A 63 14.541 -7.117 2.479 1.00 16.98 C ATOM 1004 CD LYS A 63 15.649 -7.820 1.743 1.00 20.19 C ATOM 1005 CE LYS A 63 16.851 -8.341 2.524 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.397 -9.587 3.231 1.00 25.97 N ATOM 0 H LYS A 63 13.665 -4.586 2.319 1.00 11.73 H new ATOM 0 HA LYS A 63 11.425 -5.894 1.415 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.998 -7.789 1.158 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.787 -6.311 0.645 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.907 -6.183 2.906 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.192 -7.731 3.309 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.208 -8.667 1.218 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.024 -7.134 0.983 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.684 -8.557 1.855 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.201 -7.596 3.238 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.187 -9.982 3.781 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.611 -9.356 3.872 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.079 -10.287 2.531 1.00 25.97 H new ATOM 1020 N GLU A 64 10.533 -7.464 3.210 1.00 10.04 N ATOM 1021 CA GLU A 64 9.814 -8.227 4.223 1.00 10.94 C ATOM 1022 C GLU A 64 9.060 -7.317 5.213 1.00 9.74 C ATOM 1023 O GLU A 64 8.500 -7.726 6.238 1.00 9.42 O ATOM 1024 CB GLU A 64 10.652 -9.251 4.913 1.00 18.31 C ATOM 1025 CG GLU A 64 11.667 -9.935 4.001 1.00 24.16 C ATOM 1026 CD GLU A 64 12.513 -10.903 4.819 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.924 -11.510 5.759 1.00 32.61 O ATOM 1028 OE2 GLU A 64 13.684 -11.073 4.421 1.00 31.72 O ATOM 0 H GLU A 64 10.122 -7.573 2.283 1.00 10.04 H new ATOM 0 HA GLU A 64 9.061 -8.796 3.678 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.182 -8.776 5.739 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.999 -10.009 5.347 1.00 18.31 H new ATOM 0 HG2 GLU A 64 11.152 -10.470 3.203 1.00 24.16 H new ATOM 0 HG3 GLU A 64 12.305 -9.190 3.526 1.00 24.16 H new ATOM 1035 N SER A 65 8.967 -5.940 5.020 1.00 6.85 N ATOM 1036 CA SER A 65 8.143 -5.004 5.803 1.00 6.90 C ATOM 1037 C SER A 65 6.677 -5.302 5.649 1.00 4.72 C ATOM 1038 O SER A 65 6.194 -5.715 4.571 1.00 3.91 O ATOM 1039 CB SER A 65 8.328 -3.561 5.402 1.00 7.28 C ATOM 1040 OG SER A 65 9.665 -3.219 5.572 1.00 10.56 O ATOM 0 H SER A 65 9.492 -5.468 4.284 1.00 6.85 H new ATOM 0 HA SER A 65 8.477 -5.144 6.831 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.030 -3.416 4.364 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.693 -2.916 6.009 1.00 7.28 H new ATOM 0 HG SER A 65 10.135 -3.299 4.716 1.00 10.56 H new ATOM 1046 N THR A 66 5.867 -4.890 6.693 1.00 4.48 N ATOM 1047 CA THR A 66 4.423 -4.967 6.756 1.00 3.80 C ATOM 1048 C THR A 66 3.845 -3.587 6.613 1.00 4.60 C ATOM 1049 O THR A 66 4.132 -2.673 7.415 1.00 5.33 O ATOM 1050 CB THR A 66 3.789 -5.591 7.989 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.014 -6.985 8.143 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.233 -5.425 8.059 1.00 3.40 C ATOM 0 H THR A 66 6.263 -4.479 7.539 1.00 4.48 H new ATOM 0 HA THR A 66 4.185 -5.648 5.939 1.00 3.80 H new ATOM 0 HB THR A 66 4.291 -5.033 8.779 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.573 -7.299 8.960 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.857 -5.897 8.967 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.980 -4.365 8.070 1.00 3.40 H new ATOM 0 HG23 THR A 66 1.777 -5.898 7.189 1.00 3.40 H new ATOM 1060 N LEU A 67 2.887 -3.371 5.646 1.00 4.17 N ATOM 1061 CA LEU A 67 2.226 -2.143 5.433 1.00 3.85 C ATOM 1062 C LEU A 67 0.756 -2.439 5.816 1.00 3.80 C ATOM 1063 O LEU A 67 0.273 -3.543 5.660 1.00 5.54 O ATOM 1064 CB LEU A 67 2.181 -1.821 3.940 1.00 7.18 C ATOM 1065 CG LEU A 67 3.251 -0.886 3.490 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.722 -1.403 3.699 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.153 -0.576 1.983 1.00 11.66 C ATOM 0 H LEU A 67 2.584 -4.103 5.003 1.00 4.17 H new ATOM 0 HA LEU A 67 2.711 -1.336 5.982 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.263 -2.750 3.376 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.210 -1.388 3.701 1.00 7.18 H new ATOM 0 HG LEU A 67 3.073 -0.013 4.118 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.426 -0.652 3.341 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.896 -1.587 4.759 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.865 -2.329 3.142 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.952 0.109 1.700 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.249 -1.501 1.414 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.188 -0.117 1.768 1.00 11.66 H new ATOM 1079 N HIS A 68 0.152 -1.442 6.460 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.219 -1.567 6.930 1.00 4.17 C ATOM 1081 C HIS A 68 -2.187 -0.998 5.939 1.00 5.32 C ATOM 1082 O HIS A 68 -2.102 0.167 5.602 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.477 -0.833 8.245 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.561 -1.214 9.343 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.600 -0.558 9.567 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.587 -2.339 10.094 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.292 -1.327 10.441 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.553 -2.400 10.820 1.00 16.30 N ATOM 0 H HIS A 68 0.591 -0.545 6.666 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.363 -2.638 7.071 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.392 0.240 8.072 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.503 -1.025 8.560 1.00 5.57 H new ATOM 0 HD1 HIS A 68 0.893 0.331 9.162 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.385 -3.067 10.111 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.293 -1.116 10.788 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.159 -1.751 5.440 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.157 -1.293 4.491 1.00 3.97 C ATOM 1098 C LEU A 69 -5.423 -1.036 5.248 1.00 5.07 C ATOM 1099 O LEU A 69 -5.928 -1.874 5.934 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.428 -2.388 3.370 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.726 -2.258 2.496 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.809 -0.944 1.767 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.886 -3.354 1.459 1.00 9.96 C ATOM 0 H LEU A 69 -3.275 -2.731 5.696 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.800 -0.389 3.997 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.572 -2.390 2.695 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.452 -3.363 3.857 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.527 -2.340 3.231 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.727 -0.911 1.180 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.811 -0.127 2.489 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.950 -0.841 1.104 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.806 -3.192 0.898 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.036 -3.336 0.776 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.930 -4.323 1.957 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.902 0.202 5.080 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.172 0.630 5.612 1.00 6.26 C ATOM 1117 C VAL A 70 -8.111 0.877 4.475 1.00 9.22 C ATOM 1118 O VAL A 70 -7.723 1.547 3.459 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.959 1.864 6.420 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.238 2.682 6.741 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.376 1.367 7.727 1.00 8.54 C ATOM 0 H VAL A 70 -5.405 0.929 4.566 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.606 -0.134 6.256 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.328 2.545 5.849 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.971 3.558 7.332 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.709 3.001 5.811 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.934 2.062 7.306 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.187 2.214 8.386 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -7.081 0.686 8.204 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.440 0.843 7.532 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.352 0.406 4.598 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.347 0.527 3.522 1.00 16.06 C ATOM 1133 C LEU A 71 -10.975 1.964 3.661 1.00 18.09 C ATOM 1134 O LEU A 71 -11.112 2.501 4.744 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.507 -0.504 3.680 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.133 -1.998 3.658 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.377 -2.820 3.702 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.394 -2.324 2.315 1.00 19.57 C ATOM 0 H LEU A 71 -9.697 -0.065 5.434 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.862 0.350 2.562 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.016 -0.298 4.622 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.228 -0.325 2.882 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.496 -2.220 4.514 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.115 -3.878 3.686 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.929 -2.596 4.615 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.998 -2.587 2.837 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -10.127 -3.381 2.294 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -11.051 -2.099 1.475 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.490 -1.720 2.241 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.138 2.674 2.484 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.808 3.958 2.300 1.00 25.83 C ATOM 1152 C ARG A 72 -13.051 3.883 1.434 1.00 27.74 C ATOM 1153 O ARG A 72 -13.148 3.039 0.575 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.817 5.001 1.769 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.407 6.299 1.209 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.224 7.189 0.912 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.903 8.423 0.339 1.00 35.08 N ATOM 1158 CZ ARG A 72 -10.375 9.131 -0.643 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -9.166 8.890 -1.122 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -11.176 10.037 -1.163 1.00 35.02 N ATOM 0 H ARG A 72 -10.771 2.315 1.603 1.00 21.47 H new ATOM 0 HA ARG A 72 -12.163 4.267 3.283 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.133 5.261 2.577 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.221 4.534 0.985 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.989 6.108 0.308 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -12.078 6.767 1.929 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.648 7.418 1.809 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.537 6.732 0.200 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.800 8.715 0.728 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -8.604 8.133 -0.732 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -8.795 9.461 -1.882 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -12.124 10.147 -0.802 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -10.849 10.629 -1.927 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.071 4.668 1.805 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.298 4.599 1.033 1.00 30.76 C ATOM 1176 C LEU A 73 -15.150 5.166 -0.414 1.00 32.18 C ATOM 1177 O LEU A 73 -14.381 6.030 -0.675 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.495 5.223 1.829 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.641 4.681 3.278 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.656 5.496 3.944 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -17.068 3.280 3.311 1.00 29.11 C ATOM 0 H LEU A 73 -14.069 5.320 2.590 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.528 3.544 0.886 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.368 6.305 1.868 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.420 5.030 1.285 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.671 4.736 3.772 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -17.789 5.146 4.968 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -17.336 6.538 3.955 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.600 5.412 3.406 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -17.155 2.950 4.346 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -18.035 3.183 2.817 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.333 2.663 2.794 1.00 29.11 H new ATOM 1193 N ARG A 74 -15.865 4.654 -1.440 1.00 33.82 N ATOM 1194 CA ARG A 74 -15.847 5.288 -2.748 1.00 35.33 C ATOM 1195 C ARG A 74 -16.255 6.733 -2.838 1.00 36.22 C ATOM 1196 O ARG A 74 -15.625 7.489 -3.551 1.00 36.70 O ATOM 1197 CB ARG A 74 -16.659 4.372 -3.705 1.00 36.91 C ATOM 1198 CG ARG A 74 -16.362 4.663 -5.175 1.00 38.62 C ATOM 1199 CD ARG A 74 -16.426 3.415 -6.156 1.00 39.75 C ATOM 1200 NE ARG A 74 -16.192 3.998 -7.496 1.00 41.13 N ATOM 1201 CZ ARG A 74 -16.064 3.356 -8.629 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -16.412 2.075 -8.664 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -15.662 4.042 -9.741 1.00 41.93 N ATOM 0 H ARG A 74 -16.447 3.819 -1.377 1.00 33.82 H new ATOM 0 HA ARG A 74 -14.800 5.372 -3.039 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -16.428 3.329 -3.489 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -17.724 4.508 -3.518 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -17.069 5.414 -5.527 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -15.368 5.105 -5.244 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -15.668 2.672 -5.906 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -17.393 2.915 -6.102 1.00 39.75 H new ATOM 0 HE ARG A 74 -16.123 5.015 -7.541 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -16.767 1.620 -7.823 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -16.324 1.546 -9.532 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -15.466 5.041 -9.681 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -15.558 3.555 -10.631 1.00 41.93 H new ATOM 1217 N GLY A 75 -17.278 7.068 -2.102 1.00 36.31 N ATOM 1218 CA GLY A 75 -17.792 8.461 -1.969 1.00 36.07 C ATOM 1219 C GLY A 75 -17.084 9.246 -0.944 1.00 36.16 C ATOM 1220 O GLY A 75 -17.300 10.397 -0.672 1.00 36.26 O ATOM 0 H GLY A 75 -17.809 6.390 -1.555 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -17.703 8.967 -2.930 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -18.853 8.428 -1.723 1.00 36.07 H new ATOM 1224 N GLY A 76 -16.201 8.580 -0.196 1.00 36.05 N ATOM 1225 CA GLY A 76 -15.681 9.125 0.992 1.00 36.19 C ATOM 1226 C GLY A 76 -14.188 9.397 0.784 1.00 36.20 C ATOM 1227 O GLY A 76 -13.434 8.808 1.594 1.00 0.00 O ATOM 1228 OXT GLY A 76 -13.726 10.124 -0.122 1.00 0.00 O ATOM 0 H GLY A 76 -15.847 7.651 -0.424 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -16.203 10.047 1.247 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -15.829 8.435 1.823 1.00 36.19 H new TER 1232 GLY A 76