USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 586 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 180:sc= 0 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 6 LYS NZ :NH3+ 153:sc= 0.553 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 122:sc= 0.417 USER MOD Single : A 1 MET CE :methyl -164:sc= -0.0121 (180deg=-0.323) USER MOD Single : A 1 MET N :NH3+ 157:sc= 1.28 (180deg=0.932) USER MOD Single : A 2 GLN : amide:sc= -0.626 K(o=-0.63,f=-3.8!) USER MOD Single : A 11 LYS NZ :NH3+ -161:sc= 1.19 (180deg=0.949) USER MOD Single : A 14 THR OG1 : rot -68:sc= 0.0218 USER MOD Single : A 20 SER OG : rot 180:sc= 0.106 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0127 X(o=-0.013,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -170:sc= 1.24 (180deg=1.06) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 41 GLN : amide:sc= 0.987 K(o=0.99,f=-1.2) 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=-0.022) 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= 0.394 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 162:sc=-0.00496 (180deg=-0.256) USER MOD Single : A 65 SER OG : rot -119:sc= 0.713 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.371 K(o=0.37,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.079 -6.873 -4.335 1.00 9.67 N ATOM 2 CA MET A 1 11.849 -7.505 -2.991 1.00 10.38 C ATOM 3 C MET A 1 10.321 -7.763 -2.774 1.00 9.62 C ATOM 4 O MET A 1 9.470 -7.165 -3.446 1.00 9.62 O ATOM 5 CB MET A 1 12.368 -6.629 -1.807 1.00 13.77 C ATOM 6 CG MET A 1 11.685 -5.280 -1.612 1.00 16.29 C ATOM 7 SD MET A 1 11.941 -3.950 -2.756 1.00 17.17 S ATOM 8 CE MET A 1 10.977 -2.751 -1.752 1.00 16.11 C ATOM 0 H1 MET A 1 12.983 -6.360 -4.327 1.00 9.67 H new ATOM 0 H2 MET A 1 12.107 -7.612 -5.066 1.00 9.67 H new ATOM 0 H3 MET A 1 11.306 -6.209 -4.543 1.00 9.67 H new ATOM 0 HA MET A 1 12.411 -8.439 -2.994 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.262 -7.202 -0.886 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.434 -6.454 -1.953 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.612 -5.468 -1.577 1.00 16.29 H new ATOM 0 HG3 MET A 1 11.977 -4.914 -0.628 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.725 -1.884 -2.363 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.061 -3.225 -1.399 1.00 16.11 H new ATOM 0 HE3 MET A 1 11.572 -2.431 -0.897 1.00 16.11 H new ATOM 20 N GLN A 2 9.927 -8.641 -1.846 1.00 9.27 N ATOM 21 CA GLN A 2 8.588 -8.763 -1.359 1.00 9.07 C ATOM 22 C GLN A 2 8.260 -7.753 -0.223 1.00 8.72 C ATOM 23 O GLN A 2 9.175 -7.497 0.499 1.00 8.22 O ATOM 24 CB GLN A 2 8.354 -10.136 -0.668 1.00 14.46 C ATOM 25 CG GLN A 2 8.634 -11.368 -1.618 1.00 17.01 C ATOM 26 CD GLN A 2 8.006 -11.399 -3.009 1.00 20.10 C ATOM 27 OE1 GLN A 2 6.801 -11.391 -3.129 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.847 -11.241 -4.065 1.00 19.49 N ATOM 0 H GLN A 2 10.571 -9.301 -1.410 1.00 9.27 H new ATOM 0 HA GLN A 2 7.976 -8.605 -2.247 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.997 -10.208 0.209 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.325 -10.186 -0.313 1.00 14.46 H new ATOM 0 HG2 GLN A 2 9.714 -11.445 -1.745 1.00 17.01 H new ATOM 0 HG3 GLN A 2 8.310 -12.266 -1.093 1.00 17.01 H new ATOM 0 HE21 GLN A 2 9.856 -11.254 -3.919 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.469 -11.109 -5.003 1.00 19.49 H new ATOM 37 N ILE A 3 7.006 -7.286 -0.072 1.00 5.87 N ATOM 38 CA ILE A 3 6.585 -6.496 1.053 1.00 5.07 C ATOM 39 C ILE A 3 5.244 -7.240 1.331 1.00 4.01 C ATOM 40 O ILE A 3 4.589 -7.882 0.476 1.00 4.61 O ATOM 41 CB ILE A 3 6.406 -5.035 0.763 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.283 -4.732 -0.288 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.714 -4.340 0.380 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.037 -3.193 -0.528 1.00 10.83 C ATOM 0 H ILE A 3 6.263 -7.461 -0.748 1.00 5.87 H new ATOM 0 HA ILE A 3 7.295 -6.441 1.878 1.00 5.07 H new ATOM 0 HB ILE A 3 6.071 -4.611 1.709 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.549 -5.200 -1.236 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.353 -5.192 0.045 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.521 -3.286 0.182 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.428 -4.431 1.199 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.126 -4.808 -0.514 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.247 -3.062 -1.267 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.740 -2.722 0.409 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.954 -2.730 -0.892 1.00 10.83 H new ATOM 56 N PHE A 4 4.744 -7.056 2.556 1.00 4.55 N ATOM 57 CA PHE A 4 3.457 -7.624 3.015 1.00 4.68 C ATOM 58 C PHE A 4 2.426 -6.541 3.184 1.00 5.30 C ATOM 59 O PHE A 4 2.787 -5.462 3.717 1.00 5.58 O ATOM 60 CB PHE A 4 3.619 -8.301 4.401 1.00 4.83 C ATOM 61 CG PHE A 4 4.730 -9.299 4.424 1.00 7.97 C ATOM 62 CD1 PHE A 4 5.057 -10.143 3.368 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.654 -9.253 5.513 1.00 8.34 C ATOM 64 CE1 PHE A 4 6.094 -11.070 3.361 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.781 -10.098 5.514 1.00 10.61 C ATOM 66 CZ PHE A 4 6.940 -11.046 4.474 1.00 8.90 C ATOM 0 H PHE A 4 5.220 -6.504 3.270 1.00 4.55 H new ATOM 0 HA PHE A 4 3.144 -8.347 2.261 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.806 -7.537 5.155 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.686 -8.795 4.672 1.00 4.83 H new ATOM 0 HD1 PHE A 4 4.453 -10.072 2.475 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.489 -8.571 6.334 1.00 8.34 H new ATOM 0 HE1 PHE A 4 6.237 -11.765 2.547 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.517 -10.024 6.301 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.737 -11.771 4.543 1.00 8.90 H new ATOM 76 N VAL A 5 1.194 -6.752 2.773 1.00 4.44 N ATOM 77 CA VAL A 5 0.120 -5.787 2.963 1.00 3.87 C ATOM 78 C VAL A 5 -0.933 -6.480 3.831 1.00 4.93 C ATOM 79 O VAL A 5 -1.456 -7.493 3.427 1.00 6.84 O ATOM 80 CB VAL A 5 -0.488 -5.416 1.597 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.845 -4.662 1.889 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.451 -4.566 0.764 1.00 9.13 C ATOM 0 H VAL A 5 0.902 -7.603 2.293 1.00 4.44 H new ATOM 0 HA VAL A 5 0.481 -4.872 3.434 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.663 -6.316 1.008 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.314 -4.378 0.947 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.514 -5.319 2.444 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.645 -3.767 2.478 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.021 -4.330 -0.190 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.675 -3.642 1.297 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.376 -5.114 0.585 1.00 9.13 H new ATOM 92 N LYS A 6 -1.184 -6.028 5.095 1.00 6.04 N ATOM 93 CA LYS A 6 -2.256 -6.491 6.021 1.00 6.12 C ATOM 94 C LYS A 6 -3.613 -5.830 5.737 1.00 6.57 C ATOM 95 O LYS A 6 -3.690 -4.617 5.568 1.00 5.76 O ATOM 96 CB LYS A 6 -1.764 -6.280 7.412 1.00 7.45 C ATOM 97 CG LYS A 6 -0.682 -7.218 7.971 1.00 11.12 C ATOM 98 CD LYS A 6 -0.752 -7.414 9.488 1.00 14.54 C ATOM 99 CE LYS A 6 0.397 -8.310 10.050 1.00 18.84 C ATOM 100 NZ LYS A 6 0.285 -9.760 9.792 1.00 20.55 N ATOM 0 H LYS A 6 -0.614 -5.294 5.514 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.455 -7.552 5.868 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.381 -5.262 7.474 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.625 -6.338 8.078 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.771 -8.189 7.485 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.299 -6.820 7.711 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.715 -6.440 9.975 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.712 -7.862 9.745 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.340 -7.960 9.630 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.453 -8.158 11.128 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.234 -10.184 9.778 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.281 -10.204 10.543 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.177 -9.914 8.873 1.00 20.55 H new ATOM 114 N THR A 7 -4.665 -6.663 5.725 1.00 7.41 N ATOM 115 CA THR A 7 -5.975 -6.219 5.335 1.00 7.48 C ATOM 116 C THR A 7 -6.908 -6.173 6.558 1.00 8.75 C ATOM 117 O THR A 7 -6.768 -6.755 7.637 1.00 8.58 O ATOM 118 CB THR A 7 -6.541 -6.995 4.150 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.207 -8.212 4.600 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.384 -7.169 3.115 1.00 9.17 C ATOM 0 H THR A 7 -4.614 -7.648 5.985 1.00 7.41 H new ATOM 0 HA THR A 7 -5.890 -5.199 4.960 1.00 7.48 H new ATOM 0 HB THR A 7 -7.340 -6.462 3.634 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.565 -8.695 3.826 1.00 11.78 H new ATOM 0 HG21 THR A 7 -5.750 -7.721 2.250 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.030 -6.188 2.797 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.563 -7.719 3.576 1.00 9.17 H new ATOM 128 N LEU A 8 -8.013 -5.393 6.465 1.00 9.84 N ATOM 129 CA LEU A 8 -9.056 -5.294 7.406 1.00 14.15 C ATOM 130 C LEU A 8 -9.741 -6.575 7.732 1.00 17.37 C ATOM 131 O LEU A 8 -10.030 -6.830 8.861 1.00 17.01 O ATOM 132 CB LEU A 8 -10.053 -4.123 7.075 1.00 16.63 C ATOM 133 CG LEU A 8 -9.525 -2.652 7.177 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.590 -1.702 6.704 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.848 -2.237 8.531 1.00 18.59 C ATOM 0 H LEU A 8 -8.170 -4.790 5.657 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.557 -5.031 8.338 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.421 -4.275 6.060 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.910 -4.216 7.742 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.669 -2.592 6.504 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.222 -0.678 6.775 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.843 -1.926 5.668 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.478 -1.812 7.326 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.526 -1.197 8.473 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.563 -2.351 9.345 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.983 -2.874 8.716 1.00 18.59 H new ATOM 147 N THR A 9 -9.972 -7.417 6.741 1.00 18.33 N ATOM 148 CA THR A 9 -10.562 -8.704 6.900 1.00 19.24 C ATOM 149 C THR A 9 -9.530 -9.702 7.377 1.00 19.48 C ATOM 150 O THR A 9 -9.754 -10.884 7.383 1.00 23.14 O ATOM 151 CB THR A 9 -11.246 -9.289 5.647 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.355 -9.576 4.589 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.214 -8.245 5.118 1.00 19.70 C ATOM 0 H THR A 9 -9.739 -7.200 5.772 1.00 18.33 H new ATOM 0 HA THR A 9 -11.350 -8.540 7.635 1.00 19.24 H new ATOM 0 HB THR A 9 -11.718 -10.222 5.955 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.855 -9.944 3.831 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.715 -8.630 4.230 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.956 -8.017 5.883 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.667 -7.338 4.862 1.00 19.70 H new ATOM 161 N GLY A 10 -8.358 -9.256 7.917 1.00 19.43 N ATOM 162 CA GLY A 10 -7.382 -10.054 8.656 1.00 18.74 C ATOM 163 C GLY A 10 -6.528 -10.958 7.875 1.00 17.62 C ATOM 164 O GLY A 10 -5.695 -11.703 8.419 1.00 19.74 O ATOM 0 H GLY A 10 -8.072 -8.280 7.834 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.736 -9.372 9.209 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.921 -10.650 9.393 1.00 18.74 H new ATOM 168 N LYS A 11 -6.575 -10.855 6.518 1.00 13.56 N ATOM 169 CA LYS A 11 -5.681 -11.582 5.573 1.00 11.91 C ATOM 170 C LYS A 11 -4.362 -10.898 5.507 1.00 10.18 C ATOM 171 O LYS A 11 -4.335 -9.660 5.702 1.00 9.10 O ATOM 172 CB LYS A 11 -6.346 -11.766 4.151 1.00 13.43 C ATOM 173 CG LYS A 11 -5.518 -12.689 3.227 1.00 16.69 C ATOM 174 CD LYS A 11 -6.302 -13.219 1.992 1.00 17.92 C ATOM 175 CE LYS A 11 -6.588 -12.187 0.930 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.408 -12.745 -0.179 1.00 21.93 N ATOM 0 H LYS A 11 -7.247 -10.254 6.042 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.518 -12.592 5.950 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.347 -12.181 4.272 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.460 -10.791 3.678 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.640 -12.145 2.880 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.158 -13.538 3.808 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -5.735 -14.034 1.542 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.248 -13.639 2.334 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -7.110 -11.341 1.377 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -5.648 -11.807 0.531 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.317 -12.137 -1.018 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.075 -13.703 -0.408 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.405 -12.785 0.113 1.00 21.93 H new ATOM 190 N THR A 12 -3.185 -11.551 5.208 1.00 9.63 N ATOM 191 CA THR A 12 -1.932 -10.845 4.930 1.00 9.85 C ATOM 192 C THR A 12 -1.674 -11.262 3.519 1.00 11.66 C ATOM 193 O THR A 12 -1.921 -12.420 3.150 1.00 12.33 O ATOM 194 CB THR A 12 -0.728 -11.032 5.911 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.034 -10.633 7.230 1.00 10.91 O ATOM 196 CG2 THR A 12 0.516 -10.266 5.460 1.00 9.63 C ATOM 0 H THR A 12 -3.105 -12.567 5.160 1.00 9.63 H new ATOM 0 HA THR A 12 -2.038 -9.771 5.086 1.00 9.85 H new ATOM 0 HB THR A 12 -0.523 -12.102 5.896 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.899 -11.388 7.840 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.323 -10.429 6.175 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.825 -10.621 4.477 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.288 -9.201 5.406 1.00 9.63 H new ATOM 204 N ILE A 13 -1.259 -10.273 2.691 1.00 10.42 N ATOM 205 CA ILE A 13 -1.064 -10.484 1.228 1.00 11.84 C ATOM 206 C ILE A 13 0.349 -10.218 0.916 1.00 10.55 C ATOM 207 O ILE A 13 0.826 -9.156 1.196 1.00 11.92 O ATOM 208 CB ILE A 13 -2.115 -9.699 0.372 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.538 -9.829 0.943 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.870 -10.135 -1.099 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.578 -9.264 -0.021 1.00 16.46 C ATOM 0 H ILE A 13 -1.053 -9.325 3.005 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.263 -11.518 0.948 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.995 -8.616 0.409 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.757 -10.878 1.143 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.599 -9.303 1.896 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.574 -9.621 -1.753 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.851 -9.878 -1.390 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.012 -11.212 -1.188 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.572 -9.371 0.413 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -4.372 -8.209 -0.200 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.533 -9.808 -0.965 1.00 16.46 H new ATOM 223 N THR A 14 1.104 -11.133 0.326 1.00 9.39 N ATOM 224 CA THR A 14 2.530 -10.878 -0.037 1.00 9.63 C ATOM 225 C THR A 14 2.610 -10.284 -1.455 1.00 11.20 C ATOM 226 O THR A 14 1.980 -10.832 -2.377 1.00 11.63 O ATOM 227 CB THR A 14 3.407 -12.085 -0.044 1.00 10.38 C ATOM 228 OG1 THR A 14 3.354 -12.615 1.298 1.00 16.30 O ATOM 229 CG2 THR A 14 4.887 -11.768 -0.441 1.00 11.66 C ATOM 0 H THR A 14 0.772 -12.065 0.080 1.00 9.39 H new ATOM 0 HA THR A 14 2.888 -10.202 0.740 1.00 9.63 H new ATOM 0 HB THR A 14 3.054 -12.794 -0.793 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.800 -11.995 1.912 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.472 -12.687 -0.427 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.911 -11.338 -1.442 1.00 11.66 H new ATOM 0 HG23 THR A 14 5.310 -11.058 0.269 1.00 11.66 H new ATOM 237 N LEU A 15 3.341 -9.191 -1.658 1.00 8.29 N ATOM 238 CA LEU A 15 3.421 -8.468 -2.872 1.00 9.03 C ATOM 239 C LEU A 15 4.858 -8.312 -3.268 1.00 8.59 C ATOM 240 O LEU A 15 5.627 -7.952 -2.401 1.00 7.79 O ATOM 241 CB LEU A 15 2.874 -7.032 -2.762 1.00 11.08 C ATOM 242 CG LEU A 15 1.359 -6.861 -2.547 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.985 -5.412 -2.674 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.544 -7.756 -3.517 1.00 15.27 C ATOM 0 H LEU A 15 3.917 -8.783 -0.922 1.00 8.29 H new ATOM 0 HA LEU A 15 2.830 -9.036 -3.591 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.388 -6.539 -1.937 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.147 -6.498 -3.672 1.00 11.08 H new ATOM 0 HG LEU A 15 1.110 -7.190 -1.538 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.088 -5.298 -2.521 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.522 -4.831 -1.925 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.249 -5.054 -3.669 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.521 -7.611 -3.338 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.779 -7.485 -4.546 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.801 -8.802 -3.349 1.00 15.27 H new ATOM 256 N GLU A 16 5.220 -8.450 -4.540 1.00 11.04 N ATOM 257 CA GLU A 16 6.588 -8.357 -5.061 1.00 11.50 C ATOM 258 C GLU A 16 6.741 -6.995 -5.683 1.00 10.13 C ATOM 259 O GLU A 16 5.879 -6.536 -6.433 1.00 9.83 O ATOM 260 CB GLU A 16 6.717 -9.438 -6.138 1.00 17.22 C ATOM 261 CG GLU A 16 8.017 -9.546 -6.956 1.00 23.33 C ATOM 262 CD GLU A 16 7.880 -10.701 -8.045 1.00 26.99 C ATOM 263 OE1 GLU A 16 6.949 -10.562 -8.899 1.00 28.90 O ATOM 264 OE2 GLU A 16 8.708 -11.634 -8.036 1.00 28.86 O ATOM 0 H GLU A 16 4.538 -8.639 -5.274 1.00 11.04 H new ATOM 0 HA GLU A 16 7.345 -8.495 -4.289 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.555 -10.401 -5.654 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.899 -9.294 -6.844 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.228 -8.596 -7.446 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.857 -9.757 -6.294 1.00 23.33 H new ATOM 271 N VAL A 17 7.814 -6.261 -5.302 1.00 8.99 N ATOM 272 CA VAL A 17 7.861 -4.848 -5.642 1.00 8.85 C ATOM 273 C VAL A 17 9.356 -4.401 -5.815 1.00 8.04 C ATOM 274 O VAL A 17 10.274 -5.154 -5.473 1.00 8.99 O ATOM 275 CB VAL A 17 7.309 -3.976 -4.486 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.832 -3.983 -4.366 1.00 12.05 C ATOM 277 CG2 VAL A 17 8.041 -4.385 -3.177 1.00 10.54 C ATOM 0 H VAL A 17 8.617 -6.617 -4.783 1.00 8.99 H new ATOM 0 HA VAL A 17 7.272 -4.718 -6.550 1.00 8.85 H new ATOM 0 HB VAL A 17 7.522 -2.931 -4.709 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.532 -3.348 -3.533 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.390 -3.605 -5.288 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.486 -5.001 -4.189 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.668 -3.783 -2.348 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.857 -5.439 -2.971 1.00 10.54 H new ATOM 0 HG23 VAL A 17 9.112 -4.219 -3.292 1.00 10.54 H new ATOM 287 N GLU A 18 9.510 -3.282 -6.520 1.00 7.29 N ATOM 288 CA GLU A 18 10.824 -2.670 -6.617 1.00 7.08 C ATOM 289 C GLU A 18 10.971 -1.346 -5.852 1.00 6.45 C ATOM 290 O GLU A 18 9.952 -0.665 -5.612 1.00 5.28 O ATOM 291 CB GLU A 18 11.106 -2.284 -8.103 1.00 10.28 C ATOM 292 CG GLU A 18 11.287 -3.596 -8.953 1.00 12.65 C ATOM 293 CD GLU A 18 11.530 -3.183 -10.385 1.00 14.15 C ATOM 294 OE1 GLU A 18 10.654 -2.519 -11.036 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.563 -3.656 -10.936 1.00 18.17 O ATOM 0 H GLU A 18 8.763 -2.796 -7.017 1.00 7.29 H new ATOM 0 HA GLU A 18 11.503 -3.413 -6.199 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.282 -1.690 -8.500 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.003 -1.668 -8.167 1.00 10.28 H new ATOM 0 HG2 GLU A 18 12.124 -4.183 -8.577 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.399 -4.224 -8.881 1.00 12.65 H new ATOM 302 N PRO A 19 12.105 -0.879 -5.397 1.00 7.24 N ATOM 303 CA PRO A 19 12.270 0.481 -4.796 1.00 7.07 C ATOM 304 C PRO A 19 11.731 1.604 -5.663 1.00 6.65 C ATOM 305 O PRO A 19 11.345 2.674 -5.229 1.00 6.37 O ATOM 306 CB PRO A 19 13.771 0.478 -4.595 1.00 7.61 C ATOM 307 CG PRO A 19 14.290 -0.957 -4.498 1.00 8.16 C ATOM 308 CD PRO A 19 13.395 -1.528 -5.558 1.00 7.49 C ATOM 0 HA PRO A 19 11.700 0.666 -3.885 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.257 0.992 -5.424 1.00 7.61 H new ATOM 0 HB3 PRO A 19 14.024 1.026 -3.687 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.351 -1.050 -4.731 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.139 -1.406 -3.516 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.802 -1.342 -6.552 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.303 -2.609 -5.448 1.00 7.49 H new ATOM 316 N SER A 20 11.775 1.416 -6.987 1.00 6.80 N ATOM 317 CA SER A 20 11.458 2.383 -7.996 1.00 6.28 C ATOM 318 C SER A 20 10.011 2.351 -8.424 1.00 8.45 C ATOM 319 O SER A 20 9.555 2.955 -9.391 1.00 7.26 O ATOM 320 CB SER A 20 12.317 2.016 -9.229 1.00 8.57 C ATOM 321 OG SER A 20 12.238 0.611 -9.482 1.00 11.13 O ATOM 0 H SER A 20 12.053 0.520 -7.388 1.00 6.80 H new ATOM 0 HA SER A 20 11.652 3.378 -7.595 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.971 2.571 -10.101 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.354 2.305 -9.059 1.00 8.57 H new ATOM 0 HG SER A 20 12.783 0.388 -10.265 1.00 11.13 H new ATOM 327 N ASP A 21 9.216 1.591 -7.659 1.00 7.50 N ATOM 328 CA ASP A 21 7.804 1.595 -7.765 1.00 7.70 C ATOM 329 C ASP A 21 7.220 2.669 -6.888 1.00 7.08 C ATOM 330 O ASP A 21 7.867 3.146 -5.946 1.00 8.11 O ATOM 331 CB ASP A 21 7.162 0.222 -7.334 1.00 11.00 C ATOM 332 CG ASP A 21 7.482 -0.889 -8.331 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.827 -0.554 -9.466 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.274 -2.098 -7.984 1.00 18.03 O ATOM 0 H ASP A 21 9.571 0.955 -6.945 1.00 7.50 H new ATOM 0 HA ASP A 21 7.577 1.776 -8.816 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.530 -0.058 -6.347 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.081 0.336 -7.251 1.00 11.00 H new ATOM 339 N THR A 22 5.932 3.023 -7.022 1.00 5.37 N ATOM 340 CA THR A 22 5.217 4.165 -6.314 1.00 6.01 C ATOM 341 C THR A 22 4.153 3.620 -5.402 1.00 8.01 C ATOM 342 O THR A 22 3.705 2.459 -5.583 1.00 8.11 O ATOM 343 CB THR A 22 4.682 5.232 -7.178 1.00 8.92 C ATOM 344 OG1 THR A 22 3.859 4.732 -8.205 1.00 10.22 O ATOM 345 CG2 THR A 22 5.941 5.988 -7.768 1.00 9.65 C ATOM 0 H THR A 22 5.308 2.515 -7.649 1.00 5.37 H new ATOM 0 HA THR A 22 5.994 4.668 -5.738 1.00 6.01 H new ATOM 0 HB THR A 22 4.043 5.902 -6.603 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.527 5.476 -8.750 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.608 6.795 -8.421 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.532 6.402 -6.951 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.551 5.288 -8.339 1.00 9.65 H new ATOM 353 N ILE A 23 3.735 4.428 -4.436 1.00 8.32 N ATOM 354 CA ILE A 23 2.591 4.112 -3.556 1.00 9.92 C ATOM 355 C ILE A 23 1.353 3.915 -4.422 1.00 10.01 C ATOM 356 O ILE A 23 0.615 2.893 -4.317 1.00 8.71 O ATOM 357 CB ILE A 23 2.437 5.202 -2.485 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.760 5.296 -1.676 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.274 4.788 -1.499 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.242 3.984 -1.088 1.00 12.30 C ATOM 0 H ILE A 23 4.173 5.326 -4.231 1.00 8.32 H new ATOM 0 HA ILE A 23 2.753 3.183 -3.010 1.00 9.92 H new ATOM 0 HB ILE A 23 2.210 6.159 -2.955 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.539 5.694 -2.326 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.624 6.012 -0.866 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.155 5.555 -0.734 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.343 4.685 -2.057 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.520 3.838 -1.025 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.171 4.149 -0.542 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.486 3.591 -0.408 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.416 3.268 -1.891 1.00 12.30 H new ATOM 372 N GLU A 24 1.108 4.760 -5.431 1.00 9.54 N ATOM 373 CA GLU A 24 0.170 4.525 -6.478 1.00 11.81 C ATOM 374 C GLU A 24 0.281 3.180 -7.179 1.00 11.14 C ATOM 375 O GLU A 24 -0.735 2.608 -7.501 1.00 10.62 O ATOM 376 CB GLU A 24 0.273 5.647 -7.608 1.00 19.24 C ATOM 377 CG GLU A 24 -0.920 5.676 -8.608 1.00 27.76 C ATOM 378 CD GLU A 24 -0.867 6.990 -9.393 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.238 7.375 -9.916 1.00 34.80 O ATOM 380 OE2 GLU A 24 -1.895 7.715 -9.415 1.00 36.51 O ATOM 0 H GLU A 24 1.589 5.655 -5.522 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.787 4.545 -5.956 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.349 6.622 -7.127 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.195 5.495 -8.169 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.864 4.826 -9.288 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.865 5.593 -8.072 1.00 27.76 H new ATOM 387 N ASN A 25 1.475 2.653 -7.484 1.00 9.43 N ATOM 388 CA ASN A 25 1.682 1.456 -8.257 1.00 10.96 C ATOM 389 C ASN A 25 1.182 0.247 -7.465 1.00 9.68 C ATOM 390 O ASN A 25 0.735 -0.769 -8.043 1.00 9.33 O ATOM 391 CB ASN A 25 3.129 1.285 -8.638 1.00 16.78 C ATOM 392 CG ASN A 25 3.392 0.164 -9.646 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.198 -0.734 -9.401 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.770 0.206 -10.816 1.00 24.70 N ATOM 0 H ASN A 25 2.349 3.080 -7.178 1.00 9.43 H new ATOM 0 HA ASN A 25 1.115 1.540 -9.184 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.495 2.224 -9.054 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.708 1.088 -7.736 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.958 -0.508 -11.519 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.103 0.953 -11.013 1.00 24.70 H new ATOM 401 N VAL A 26 1.451 0.240 -6.117 1.00 6.52 N ATOM 402 CA VAL A 26 1.070 -0.777 -5.162 1.00 5.53 C ATOM 403 C VAL A 26 -0.403 -0.903 -4.985 1.00 4.42 C ATOM 404 O VAL A 26 -1.001 -1.965 -4.816 1.00 3.40 O ATOM 405 CB VAL A 26 1.701 -0.411 -3.799 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.415 -1.382 -2.615 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.174 -0.356 -4.007 1.00 8.12 C ATOM 0 H VAL A 26 1.969 1.000 -5.677 1.00 6.52 H new ATOM 0 HA VAL A 26 1.426 -1.734 -5.543 1.00 5.53 H new ATOM 0 HB VAL A 26 1.245 0.533 -3.499 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.912 -1.016 -1.716 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.341 -1.435 -2.440 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.792 -2.375 -2.859 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.665 -0.100 -3.068 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.530 -1.328 -4.349 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.408 0.400 -4.757 1.00 8.12 H new ATOM 417 N LYS A 27 -1.082 0.276 -5.013 1.00 2.64 N ATOM 418 CA LYS A 27 -2.567 0.371 -4.967 1.00 4.14 C ATOM 419 C LYS A 27 -3.211 -0.367 -6.114 1.00 5.58 C ATOM 420 O LYS A 27 -4.148 -1.176 -5.983 1.00 4.11 O ATOM 421 CB LYS A 27 -3.050 1.831 -4.856 1.00 3.97 C ATOM 422 CG LYS A 27 -2.682 2.442 -3.499 1.00 7.45 C ATOM 423 CD LYS A 27 -3.324 3.855 -3.316 1.00 9.02 C ATOM 424 CE LYS A 27 -2.857 4.467 -1.957 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.329 5.868 -1.894 1.00 15.47 N ATOM 0 H LYS A 27 -0.618 1.183 -5.068 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.893 -0.128 -4.055 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.606 2.424 -5.656 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.131 1.869 -4.993 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.017 1.782 -2.699 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.598 2.520 -3.415 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.034 4.507 -4.140 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.411 3.778 -3.338 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.260 3.892 -1.123 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.771 4.428 -1.876 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.890 6.346 -1.082 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.066 6.363 -2.770 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.363 5.881 -1.786 1.00 15.47 H new ATOM 439 N ALA A 28 -2.743 -0.251 -7.330 1.00 6.61 N ATOM 440 CA ALA A 28 -3.078 -1.053 -8.456 1.00 7.74 C ATOM 441 C ALA A 28 -2.812 -2.566 -8.302 1.00 9.17 C ATOM 442 O ALA A 28 -3.614 -3.427 -8.752 1.00 11.45 O ATOM 443 CB ALA A 28 -2.113 -0.580 -9.665 1.00 7.68 C ATOM 0 H ALA A 28 -2.062 0.470 -7.567 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.149 -0.921 -8.610 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.332 -1.168 -10.556 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.284 0.476 -9.876 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.072 -0.728 -9.379 1.00 7.68 H new ATOM 449 N LYS A 29 -1.718 -2.964 -7.646 1.00 8.96 N ATOM 450 CA LYS A 29 -1.311 -4.341 -7.390 1.00 7.90 C ATOM 451 C LYS A 29 -2.253 -5.083 -6.479 1.00 6.92 C ATOM 452 O LYS A 29 -2.492 -6.276 -6.680 1.00 6.87 O ATOM 453 CB LYS A 29 0.147 -4.286 -6.885 1.00 10.28 C ATOM 454 CG LYS A 29 0.865 -5.559 -7.144 1.00 14.94 C ATOM 455 CD LYS A 29 2.307 -5.531 -6.673 1.00 19.69 C ATOM 456 CE LYS A 29 3.315 -4.784 -7.445 1.00 22.63 C ATOM 457 NZ LYS A 29 3.599 -5.222 -8.787 1.00 24.98 N ATOM 0 H LYS A 29 -1.057 -2.291 -7.258 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.359 -4.930 -8.306 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.671 -3.466 -7.375 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.154 -4.075 -5.816 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.341 -6.374 -6.644 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.841 -5.772 -8.213 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.310 -5.129 -5.660 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.648 -6.564 -6.607 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.994 -3.743 -7.494 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.248 -4.804 -6.883 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.324 -4.606 -9.207 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.947 -6.202 -8.766 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.731 -5.175 -9.359 1.00 24.98 H new ATOM 471 N ILE A 30 -2.814 -4.434 -5.448 1.00 4.57 N ATOM 472 CA ILE A 30 -3.922 -4.875 -4.665 1.00 5.58 C ATOM 473 C ILE A 30 -5.266 -4.962 -5.355 1.00 7.26 C ATOM 474 O ILE A 30 -6.024 -5.859 -5.024 1.00 9.46 O ATOM 475 CB ILE A 30 -4.067 -4.085 -3.349 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.891 -4.312 -2.382 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.397 -4.274 -2.600 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.883 -5.659 -1.641 1.00 2.00 C ATOM 0 H ILE A 30 -2.464 -3.528 -5.138 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.644 -5.909 -4.460 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.058 -3.051 -3.694 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -1.961 -4.223 -2.944 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -2.894 -3.512 -1.642 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.391 -3.673 -1.690 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.222 -3.958 -3.238 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.522 -5.325 -2.340 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -2.011 -5.710 -0.988 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -3.790 -5.751 -1.043 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.842 -6.472 -2.365 1.00 2.00 H new ATOM 490 N GLN A 31 -5.620 -4.093 -6.359 1.00 7.06 N ATOM 491 CA GLN A 31 -6.809 -4.174 -7.203 1.00 8.67 C ATOM 492 C GLN A 31 -6.742 -5.475 -7.994 1.00 10.90 C ATOM 493 O GLN A 31 -7.789 -6.142 -8.262 1.00 9.63 O ATOM 494 CB GLN A 31 -7.020 -3.020 -8.203 1.00 9.12 C ATOM 495 CG GLN A 31 -8.471 -2.968 -8.831 1.00 10.76 C ATOM 496 CD GLN A 31 -8.642 -2.003 -9.941 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.725 -1.564 -10.609 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.891 -1.583 -10.168 1.00 14.76 N ATOM 0 H GLN A 31 -5.040 -3.287 -6.593 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.652 -4.116 -6.514 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.820 -2.075 -7.698 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.290 -3.112 -9.008 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.729 -3.963 -9.193 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.182 -2.721 -8.043 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.662 -1.949 -9.609 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -10.073 -0.896 -10.900 1.00 14.76 H new ATOM 507 N ASP A 32 -5.535 -5.796 -8.367 1.00 10.93 N ATOM 508 CA ASP A 32 -5.148 -6.946 -9.168 1.00 14.01 C ATOM 509 C ASP A 32 -5.339 -8.180 -8.310 1.00 14.04 C ATOM 510 O ASP A 32 -5.676 -9.226 -8.865 1.00 13.39 O ATOM 511 CB ASP A 32 -3.791 -6.715 -9.802 1.00 18.01 C ATOM 512 CG ASP A 32 -3.474 -7.822 -10.789 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.279 -8.090 -11.723 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.253 -8.309 -10.720 1.00 26.29 O ATOM 0 H ASP A 32 -4.731 -5.226 -8.105 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.778 -7.107 -10.043 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.779 -5.751 -10.311 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.023 -6.677 -9.029 1.00 18.01 H new ATOM 519 N LYS A 33 -5.265 -8.096 -6.971 1.00 14.22 N ATOM 520 CA LYS A 33 -5.551 -9.165 -6.082 1.00 14.00 C ATOM 521 C LYS A 33 -6.977 -9.242 -5.533 1.00 12.37 C ATOM 522 O LYS A 33 -7.739 -10.210 -5.731 1.00 12.17 O ATOM 523 CB LYS A 33 -4.540 -9.029 -4.895 1.00 18.62 C ATOM 524 CG LYS A 33 -3.055 -9.301 -5.261 1.00 24.00 C ATOM 525 CD LYS A 33 -2.767 -10.753 -5.389 1.00 27.61 C ATOM 526 CE LYS A 33 -1.382 -11.065 -5.972 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.991 -12.477 -6.035 1.00 30.06 N ATOM 0 H LYS A 33 -4.992 -7.239 -6.490 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.452 -10.087 -6.655 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.619 -8.022 -4.485 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.836 -9.719 -4.105 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.816 -8.801 -6.199 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.409 -8.870 -4.496 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.849 -11.217 -4.406 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.528 -11.210 -6.022 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.339 -10.656 -6.981 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.637 -10.533 -5.380 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.039 -12.556 -6.446 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.988 -12.880 -5.076 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.668 -12.999 -6.628 1.00 30.06 H new ATOM 541 N GLU A 34 -7.427 -8.173 -4.907 1.00 10.11 N ATOM 542 CA GLU A 34 -8.589 -8.064 -4.095 1.00 10.07 C ATOM 543 C GLU A 34 -9.741 -7.259 -4.656 1.00 9.32 C ATOM 544 O GLU A 34 -10.798 -7.071 -4.020 1.00 11.61 O ATOM 545 CB GLU A 34 -8.170 -7.456 -2.728 1.00 14.77 C ATOM 546 CG GLU A 34 -7.119 -8.330 -1.917 1.00 18.75 C ATOM 547 CD GLU A 34 -7.738 -9.624 -1.417 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.580 -9.636 -0.494 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.545 -10.733 -2.027 1.00 25.19 O ATOM 0 H GLU A 34 -6.931 -7.284 -4.970 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.979 -9.079 -4.021 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.747 -6.466 -2.899 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.061 -7.320 -2.116 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.264 -8.557 -2.554 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.742 -7.755 -1.071 1.00 18.75 H new ATOM 556 N GLY A 35 -9.580 -6.826 -5.936 1.00 7.22 N ATOM 557 CA GLY A 35 -10.656 -6.192 -6.586 1.00 6.29 C ATOM 558 C GLY A 35 -10.993 -4.820 -6.092 1.00 6.93 C ATOM 559 O GLY A 35 -12.066 -4.295 -6.428 1.00 7.41 O ATOM 0 H GLY A 35 -8.726 -6.920 -6.486 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.428 -6.130 -7.650 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.540 -6.822 -6.486 1.00 6.29 H new ATOM 563 N ILE A 36 -10.114 -4.090 -5.324 1.00 5.86 N ATOM 564 CA ILE A 36 -10.380 -2.866 -4.597 1.00 6.07 C ATOM 565 C ILE A 36 -10.046 -1.697 -5.425 1.00 6.36 C ATOM 566 O ILE A 36 -8.826 -1.502 -5.622 1.00 6.18 O ATOM 567 CB ILE A 36 -9.602 -2.803 -3.288 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.782 -4.016 -2.363 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.038 -1.549 -2.525 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.130 -4.000 -0.958 1.00 9.49 C ATOM 0 H ILE A 36 -9.146 -4.390 -5.211 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.444 -2.856 -4.359 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.548 -2.789 -3.567 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.853 -4.168 -2.226 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.401 -4.890 -2.891 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.491 -1.487 -1.584 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.826 -0.665 -3.127 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.107 -1.601 -2.320 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.357 -4.932 -0.441 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.050 -3.895 -1.059 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.524 -3.161 -0.384 1.00 9.49 H new ATOM 582 N PRO A 37 -10.932 -0.817 -5.797 1.00 8.65 N ATOM 583 CA PRO A 37 -10.529 0.425 -6.589 1.00 9.18 C ATOM 584 C PRO A 37 -9.443 1.280 -5.919 1.00 9.85 C ATOM 585 O PRO A 37 -9.742 1.759 -4.795 1.00 8.51 O ATOM 586 CB PRO A 37 -11.804 1.120 -6.967 1.00 11.42 C ATOM 587 CG PRO A 37 -12.859 0.047 -6.768 1.00 9.27 C ATOM 588 CD PRO A 37 -12.377 -0.907 -5.643 1.00 8.33 C ATOM 0 HA PRO A 37 -10.000 0.156 -7.503 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.990 1.989 -6.336 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.779 1.473 -7.998 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.814 0.499 -6.500 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.017 -0.507 -7.694 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.707 -0.580 -4.657 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.743 -1.924 -5.781 1.00 8.33 H new ATOM 596 N PRO A 38 -8.195 1.614 -6.457 1.00 8.71 N ATOM 597 CA PRO A 38 -7.102 2.412 -5.838 1.00 9.08 C ATOM 598 C PRO A 38 -7.487 3.674 -5.084 1.00 9.28 C ATOM 599 O PRO A 38 -6.766 4.098 -4.164 1.00 6.50 O ATOM 600 CB PRO A 38 -6.248 2.702 -7.078 1.00 10.31 C ATOM 601 CG PRO A 38 -6.202 1.403 -7.900 1.00 10.81 C ATOM 602 CD PRO A 38 -7.669 0.934 -7.732 1.00 12.00 C ATOM 0 HA PRO A 38 -6.620 1.871 -5.023 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.679 3.514 -7.663 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.244 3.014 -6.791 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.936 1.577 -8.943 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.485 0.683 -7.504 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.269 1.214 -8.598 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.723 -0.151 -7.645 1.00 12.00 H new ATOM 610 N ASP A 39 -8.572 4.327 -5.526 1.00 11.20 N ATOM 611 CA ASP A 39 -9.015 5.563 -4.917 1.00 14.96 C ATOM 612 C ASP A 39 -9.726 5.268 -3.566 1.00 13.99 C ATOM 613 O ASP A 39 -9.927 6.199 -2.764 1.00 13.75 O ATOM 614 CB ASP A 39 -9.971 6.272 -5.965 1.00 24.16 C ATOM 615 CG ASP A 39 -9.266 6.626 -7.221 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.129 7.193 -7.229 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.771 6.278 -8.314 1.00 34.22 O ATOM 0 H ASP A 39 -9.150 4.009 -6.304 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.180 6.223 -4.682 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.808 5.612 -6.194 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.389 7.174 -5.519 1.00 24.16 H new ATOM 622 N GLN A 40 -10.168 4.046 -3.298 1.00 11.60 N ATOM 623 CA GLN A 40 -10.703 3.681 -1.965 1.00 10.76 C ATOM 624 C GLN A 40 -9.644 3.266 -0.951 1.00 8.01 C ATOM 625 O GLN A 40 -9.901 2.980 0.220 1.00 8.96 O ATOM 626 CB GLN A 40 -11.691 2.510 -2.141 1.00 11.14 C ATOM 627 CG GLN A 40 -13.056 2.946 -2.797 1.00 14.85 C ATOM 628 CD GLN A 40 -13.891 1.769 -3.205 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.802 0.675 -2.629 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.710 2.047 -4.279 1.00 18.16 N ATOM 0 H GLN A 40 -10.172 3.283 -3.975 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.177 4.578 -1.567 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.227 1.741 -2.759 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.890 2.061 -1.168 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.616 3.560 -2.092 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.855 3.567 -3.670 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.715 2.981 -4.688 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.311 1.318 -4.664 1.00 18.16 H new ATOM 639 N GLN A 41 -8.373 3.117 -1.388 1.00 6.52 N ATOM 640 CA GLN A 41 -7.283 2.536 -0.582 1.00 3.87 C ATOM 641 C GLN A 41 -6.458 3.584 0.141 1.00 4.79 C ATOM 642 O GLN A 41 -5.856 4.427 -0.484 1.00 6.34 O ATOM 643 CB GLN A 41 -6.368 1.668 -1.468 1.00 4.20 C ATOM 644 CG GLN A 41 -7.051 0.546 -2.239 1.00 3.20 C ATOM 645 CD GLN A 41 -6.053 -0.302 -3.027 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.948 -0.556 -2.541 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.383 -0.674 -4.271 1.00 7.13 N ATOM 0 H GLN A 41 -8.075 3.401 -2.321 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.755 1.918 0.182 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.865 2.319 -2.183 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.595 1.230 -0.837 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.597 -0.091 -1.543 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.784 0.972 -2.924 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.306 -0.448 -4.643 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.712 -1.183 -4.846 1.00 7.13 H new ATOM 656 N ARG A 42 -6.284 3.416 1.465 1.00 5.73 N ATOM 657 CA ARG A 42 -5.295 4.205 2.222 1.00 6.97 C ATOM 658 C ARG A 42 -4.286 3.269 2.742 1.00 7.15 C ATOM 659 O ARG A 42 -4.614 2.158 3.182 1.00 7.33 O ATOM 660 CB ARG A 42 -5.872 5.042 3.380 1.00 13.23 C ATOM 661 CG ARG A 42 -6.733 6.244 3.119 1.00 21.27 C ATOM 662 CD ARG A 42 -7.094 7.076 4.396 1.00 26.14 C ATOM 663 NE ARG A 42 -7.379 8.543 4.079 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.667 8.984 4.118 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.736 8.223 4.408 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.906 10.217 3.665 1.00 36.39 N ATOM 0 H ARG A 42 -6.810 2.748 2.028 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.876 4.938 1.532 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.454 4.363 4.004 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.027 5.380 3.980 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.221 6.895 2.410 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.656 5.917 2.641 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.967 6.636 4.877 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.272 7.015 5.109 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.619 9.180 3.842 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.615 7.233 4.621 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.669 8.635 4.415 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.139 10.787 3.309 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.856 10.589 3.675 1.00 36.39 H new ATOM 680 N LEU A 43 -2.960 3.564 2.758 1.00 4.65 N ATOM 681 CA LEU A 43 -1.957 2.609 3.206 1.00 3.51 C ATOM 682 C LEU A 43 -1.044 3.267 4.299 1.00 5.56 C ATOM 683 O LEU A 43 -0.759 4.442 4.237 1.00 4.19 O ATOM 684 CB LEU A 43 -1.017 2.162 2.061 1.00 3.74 C ATOM 685 CG LEU A 43 -1.607 1.370 0.916 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.636 1.130 -0.208 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.921 -0.064 1.447 1.00 6.41 C ATOM 0 H LEU A 43 -2.577 4.462 2.462 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.504 1.748 3.590 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.554 3.056 1.643 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.218 1.565 2.501 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.464 1.939 0.556 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.125 0.556 -0.995 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.301 2.086 -0.610 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.223 0.573 0.166 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.349 -0.664 0.644 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.001 -0.532 1.798 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.632 0.001 2.270 1.00 6.41 H new ATOM 699 N ILE A 44 -0.790 2.512 5.388 1.00 4.58 N ATOM 700 CA ILE A 44 -0.066 3.050 6.481 1.00 5.55 C ATOM 701 C ILE A 44 1.163 2.225 6.694 1.00 5.46 C ATOM 702 O ILE A 44 1.132 1.005 6.805 1.00 6.04 O ATOM 703 CB ILE A 44 -0.918 3.058 7.793 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.219 3.895 7.521 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.079 3.536 8.987 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.221 3.799 8.714 1.00 13.90 C ATOM 0 H ILE A 44 -1.086 1.542 5.502 1.00 4.58 H new ATOM 0 HA ILE A 44 0.194 4.082 6.247 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.233 2.053 8.074 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -1.953 4.938 7.351 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.700 3.537 6.611 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.693 3.533 9.888 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.771 2.868 9.125 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.281 4.547 8.797 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.109 4.390 8.491 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.506 2.758 8.867 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.748 4.182 9.618 1.00 13.90 H new ATOM 718 N PHE A 45 2.323 2.881 6.663 1.00 6.75 N ATOM 719 CA PHE A 45 3.612 2.293 6.845 1.00 4.70 C ATOM 720 C PHE A 45 4.392 3.177 7.841 1.00 6.34 C ATOM 721 O PHE A 45 4.491 4.388 7.731 1.00 5.45 O ATOM 722 CB PHE A 45 4.501 2.250 5.538 1.00 5.51 C ATOM 723 CG PHE A 45 5.893 1.756 5.704 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.082 0.430 6.012 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.004 2.692 5.735 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.416 -0.042 6.185 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.297 2.157 5.936 1.00 6.64 C ATOM 728 CZ PHE A 45 8.522 0.776 6.137 1.00 6.84 C ATOM 0 H PHE A 45 2.371 3.887 6.501 1.00 6.75 H new ATOM 0 HA PHE A 45 3.435 1.269 7.175 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.000 1.619 4.804 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.543 3.256 5.119 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.240 -0.238 6.120 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.848 3.753 5.610 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.567 -1.097 6.363 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.144 2.828 5.936 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.520 0.379 6.248 1.00 6.84 H new ATOM 738 N ALA A 46 5.019 2.517 8.830 1.00 6.53 N ATOM 739 CA ALA A 46 5.847 3.140 9.852 1.00 7.15 C ATOM 740 C ALA A 46 5.067 4.247 10.572 1.00 9.00 C ATOM 741 O ALA A 46 5.526 5.397 10.801 1.00 11.15 O ATOM 742 CB ALA A 46 7.205 3.596 9.323 1.00 8.99 C ATOM 0 H ALA A 46 4.955 1.504 8.935 1.00 6.53 H new ATOM 0 HA ALA A 46 6.088 2.380 10.595 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.776 4.052 10.132 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.751 2.737 8.933 1.00 8.99 H new ATOM 0 HB3 ALA A 46 7.059 4.325 8.526 1.00 8.99 H new ATOM 748 N GLY A 47 3.845 3.905 11.038 1.00 9.35 N ATOM 749 CA GLY A 47 2.970 4.764 11.791 1.00 11.68 C ATOM 750 C GLY A 47 2.469 5.996 11.099 1.00 11.14 C ATOM 751 O GLY A 47 1.851 6.884 11.671 1.00 13.93 O ATOM 0 H GLY A 47 3.446 2.979 10.881 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.107 4.177 12.106 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.493 5.072 12.696 1.00 11.68 H new ATOM 755 N LYS A 48 2.686 6.126 9.754 1.00 10.47 N ATOM 756 CA LYS A 48 2.240 7.251 8.916 1.00 8.82 C ATOM 757 C LYS A 48 1.586 6.894 7.563 1.00 7.68 C ATOM 758 O LYS A 48 1.899 5.836 7.036 1.00 6.47 O ATOM 759 CB LYS A 48 3.357 8.342 8.674 1.00 9.74 C ATOM 760 CG LYS A 48 4.618 7.733 8.038 1.00 14.14 C ATOM 761 CD LYS A 48 5.756 8.791 7.839 1.00 16.32 C ATOM 762 CE LYS A 48 6.886 8.268 6.996 1.00 20.04 C ATOM 763 NZ LYS A 48 7.830 9.427 6.819 1.00 23.92 N ATOM 0 H LYS A 48 3.194 5.420 9.220 1.00 10.47 H new ATOM 0 HA LYS A 48 1.446 7.664 9.538 1.00 8.82 H new ATOM 0 HB2 LYS A 48 2.965 9.127 8.026 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.618 8.812 9.622 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.985 6.923 8.668 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.360 7.295 7.074 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.340 9.683 7.371 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.142 9.092 8.813 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.383 7.429 7.483 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.523 7.908 6.033 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.641 9.129 6.240 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.335 10.209 6.345 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.168 9.745 7.750 1.00 23.92 H new ATOM 777 N GLN A 49 0.659 7.788 7.109 1.00 8.89 N ATOM 778 CA GLN A 49 0.031 7.634 5.788 1.00 7.18 C ATOM 779 C GLN A 49 0.915 8.023 4.651 1.00 8.23 C ATOM 780 O GLN A 49 1.726 8.894 4.709 1.00 9.70 O ATOM 781 CB GLN A 49 -1.228 8.548 5.751 1.00 11.67 C ATOM 782 CG GLN A 49 -2.389 7.780 6.418 1.00 15.82 C ATOM 783 CD GLN A 49 -3.728 8.536 6.160 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.113 8.818 5.006 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.400 8.985 7.267 1.00 20.67 N ATOM 0 H GLN A 49 0.344 8.603 7.636 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.203 6.577 5.663 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.037 9.483 6.277 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.482 8.807 4.723 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.447 6.768 6.017 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.211 7.689 7.489 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -4.066 8.742 8.200 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.234 9.563 7.158 1.00 20.67 H new ATOM 794 N LEU A 50 0.691 7.335 3.504 1.00 6.51 N ATOM 795 CA LEU A 50 1.537 7.483 2.328 1.00 7.41 C ATOM 796 C LEU A 50 0.872 8.179 1.170 1.00 8.27 C ATOM 797 O LEU A 50 -0.221 7.845 0.719 1.00 8.34 O ATOM 798 CB LEU A 50 2.176 6.172 1.938 1.00 7.13 C ATOM 799 CG LEU A 50 2.710 5.239 3.051 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.127 3.913 2.427 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.824 5.891 3.844 1.00 9.11 C ATOM 0 H LEU A 50 -0.076 6.673 3.384 1.00 6.51 H new ATOM 0 HA LEU A 50 2.338 8.162 2.622 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.445 5.609 1.359 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.007 6.397 1.270 1.00 7.13 H new ATOM 0 HG LEU A 50 1.917 5.044 3.774 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.505 3.248 3.204 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.266 3.452 1.942 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.909 4.089 1.688 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.172 5.204 4.616 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.650 6.136 3.177 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.452 6.803 4.311 1.00 9.11 H new ATOM 813 N GLU A 51 1.587 9.141 0.655 1.00 9.43 N ATOM 814 CA GLU A 51 1.178 9.840 -0.519 1.00 11.90 C ATOM 815 C GLU A 51 1.493 9.012 -1.783 1.00 11.49 C ATOM 816 O GLU A 51 2.547 8.386 -1.859 1.00 9.88 O ATOM 817 CB GLU A 51 1.763 11.214 -0.689 1.00 16.56 C ATOM 818 CG GLU A 51 1.179 12.347 0.215 1.00 26.06 C ATOM 819 CD GLU A 51 1.628 13.715 -0.189 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.708 14.216 0.231 1.00 32.13 O ATOM 821 OE2 GLU A 51 0.826 14.314 -0.930 1.00 33.44 O ATOM 0 H GLU A 51 2.474 9.460 1.045 1.00 9.43 H new ATOM 0 HA GLU A 51 0.105 9.977 -0.386 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.835 11.151 -0.504 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.635 11.511 -1.730 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.090 12.305 0.181 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.473 12.166 1.249 1.00 26.06 H new ATOM 828 N ASP A 52 0.586 9.115 -2.746 1.00 12.71 N ATOM 829 CA ASP A 52 0.542 8.383 -4.001 1.00 16.56 C ATOM 830 C ASP A 52 1.735 8.431 -5.008 1.00 15.83 C ATOM 831 O ASP A 52 2.214 7.393 -5.463 1.00 17.21 O ATOM 832 CB ASP A 52 -0.721 8.905 -4.771 1.00 21.05 C ATOM 833 CG ASP A 52 -1.979 8.606 -4.028 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.316 7.451 -3.693 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.711 9.592 -3.729 1.00 28.37 O ATOM 0 H ASP A 52 -0.197 9.763 -2.661 1.00 12.71 H new ATOM 0 HA ASP A 52 0.555 7.343 -3.675 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.635 9.981 -4.925 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.762 8.444 -5.758 1.00 21.05 H new ATOM 840 N GLY A 53 2.277 9.665 -5.321 1.00 15.00 N ATOM 841 CA GLY A 53 3.327 9.930 -6.363 1.00 11.77 C ATOM 842 C GLY A 53 4.681 9.480 -5.883 1.00 11.10 C ATOM 843 O GLY A 53 5.626 9.675 -6.607 1.00 11.25 O ATOM 0 H GLY A 53 1.984 10.516 -4.841 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.071 9.408 -7.285 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.354 10.994 -6.596 1.00 11.77 H new ATOM 847 N ARG A 54 4.722 8.977 -4.628 1.00 8.53 N ATOM 848 CA ARG A 54 6.006 8.838 -3.941 1.00 9.05 C ATOM 849 C ARG A 54 6.579 7.481 -4.157 1.00 8.96 C ATOM 850 O ARG A 54 5.880 6.464 -4.036 1.00 11.60 O ATOM 851 CB ARG A 54 5.786 9.044 -2.447 1.00 7.97 C ATOM 852 CG ARG A 54 5.793 10.492 -1.904 1.00 9.62 C ATOM 853 CD ARG A 54 7.168 11.180 -1.951 1.00 12.20 C ATOM 854 NE ARG A 54 6.866 12.612 -1.692 1.00 18.23 N ATOM 855 CZ ARG A 54 7.838 13.513 -1.492 1.00 22.08 C ATOM 856 NH1 ARG A 54 9.131 13.264 -1.344 1.00 25.50 N ATOM 857 NH2 ARG A 54 7.499 14.769 -1.567 1.00 23.38 N ATOM 0 H ARG A 54 3.908 8.673 -4.094 1.00 8.53 H new ATOM 0 HA ARG A 54 6.699 9.579 -4.339 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.828 8.594 -2.186 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.556 8.485 -1.916 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.083 11.086 -2.479 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.440 10.482 -0.873 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.843 10.773 -1.199 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.649 11.043 -2.919 1.00 12.20 H new ATOM 0 HE ARG A 54 5.893 12.917 -1.666 1.00 18.23 H new ATOM 0 HH11 ARG A 54 9.473 12.303 -1.378 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.785 14.033 -1.196 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.533 15.025 -1.770 1.00 23.38 H new ATOM 0 HH22 ARG A 54 8.200 15.496 -1.423 1.00 23.38 H new ATOM 871 N THR A 55 7.847 7.361 -4.526 1.00 9.05 N ATOM 872 CA THR A 55 8.433 6.002 -4.616 1.00 9.03 C ATOM 873 C THR A 55 8.619 5.311 -3.273 1.00 8.15 C ATOM 874 O THR A 55 8.605 5.886 -2.172 1.00 5.91 O ATOM 875 CB THR A 55 9.799 5.944 -5.346 1.00 11.15 C ATOM 876 OG1 THR A 55 10.842 6.748 -4.764 1.00 11.95 O ATOM 877 CG2 THR A 55 9.671 6.396 -6.779 1.00 11.71 C ATOM 0 H THR A 55 8.472 8.132 -4.759 1.00 9.05 H new ATOM 0 HA THR A 55 7.679 5.475 -5.201 1.00 9.03 H new ATOM 0 HB THR A 55 10.082 4.895 -5.258 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.664 6.647 -5.288 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.645 6.344 -7.265 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.969 5.748 -7.304 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.306 7.423 -6.805 1.00 11.71 H new ATOM 885 N LEU A 56 8.756 3.968 -3.353 1.00 6.91 N ATOM 886 CA LEU A 56 9.009 3.072 -2.196 1.00 8.29 C ATOM 887 C LEU A 56 10.258 3.482 -1.542 1.00 8.05 C ATOM 888 O LEU A 56 10.357 3.504 -0.331 1.00 10.17 O ATOM 889 CB LEU A 56 9.001 1.573 -2.572 1.00 6.60 C ATOM 890 CG LEU A 56 7.643 0.869 -2.495 1.00 7.73 C ATOM 891 CD1 LEU A 56 6.574 1.624 -3.237 1.00 9.85 C ATOM 892 CD2 LEU A 56 7.721 -0.634 -2.903 1.00 8.64 C ATOM 0 H LEU A 56 8.693 3.465 -4.238 1.00 6.91 H new ATOM 0 HA LEU A 56 8.184 3.179 -1.491 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.384 1.471 -3.588 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.697 1.050 -1.916 1.00 6.60 H new ATOM 0 HG LEU A 56 7.348 0.872 -1.446 1.00 7.73 H new ATOM 0 HD11 LEU A 56 5.628 1.089 -3.156 1.00 9.85 H new ATOM 0 HD12 LEU A 56 6.466 2.619 -2.806 1.00 9.85 H new ATOM 0 HD13 LEU A 56 6.853 1.711 -4.287 1.00 9.85 H new ATOM 0 HD21 LEU A 56 6.730 -1.083 -2.830 1.00 8.64 H new ATOM 0 HD22 LEU A 56 8.081 -0.714 -3.929 1.00 8.64 H new ATOM 0 HD23 LEU A 56 8.406 -1.157 -2.236 1.00 8.64 H new ATOM 904 N SER A 57 11.276 3.769 -2.331 1.00 8.92 N ATOM 905 CA SER A 57 12.586 4.224 -1.842 1.00 9.00 C ATOM 906 C SER A 57 12.579 5.536 -1.126 1.00 9.44 C ATOM 907 O SER A 57 13.252 5.715 -0.093 1.00 10.91 O ATOM 908 CB SER A 57 13.468 4.207 -3.046 1.00 10.32 C ATOM 909 OG SER A 57 14.835 4.385 -2.721 1.00 13.59 O ATOM 0 H SER A 57 11.226 3.695 -3.347 1.00 8.92 H new ATOM 0 HA SER A 57 12.949 3.561 -1.056 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.343 3.260 -3.570 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.156 4.994 -3.732 1.00 10.32 H new ATOM 0 HG SER A 57 15.371 4.365 -3.541 1.00 13.59 H new ATOM 915 N ASP A 58 11.733 6.511 -1.516 1.00 9.11 N ATOM 916 CA ASP A 58 11.591 7.836 -0.918 1.00 7.91 C ATOM 917 C ASP A 58 10.907 7.828 0.441 1.00 9.12 C ATOM 918 O ASP A 58 11.136 8.738 1.253 1.00 8.61 O ATOM 919 CB ASP A 58 10.901 8.805 -1.918 1.00 8.41 C ATOM 920 CG ASP A 58 11.123 10.223 -1.364 1.00 11.50 C ATOM 921 OD1 ASP A 58 12.294 10.724 -1.389 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.172 10.854 -0.991 1.00 11.70 O ATOM 0 H ASP A 58 11.098 6.378 -2.303 1.00 9.11 H new ATOM 0 HA ASP A 58 12.598 8.201 -0.716 1.00 7.91 H new ATOM 0 HB2 ASP A 58 11.329 8.705 -2.915 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.837 8.583 -2.004 1.00 8.41 H new ATOM 927 N TYR A 59 10.250 6.682 0.757 1.00 7.97 N ATOM 928 CA TYR A 59 9.537 6.419 1.994 1.00 8.45 C ATOM 929 C TYR A 59 10.213 5.453 2.964 1.00 10.98 C ATOM 930 O TYR A 59 9.684 5.123 4.060 1.00 12.95 O ATOM 931 CB TYR A 59 8.159 5.895 1.625 1.00 7.94 C ATOM 932 CG TYR A 59 7.197 7.061 1.624 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.057 7.832 2.798 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.278 7.220 0.619 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.094 8.804 2.860 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.219 8.165 0.739 1.00 6.52 C ATOM 937 CZ TYR A 59 5.171 9.001 1.862 1.00 6.76 C ATOM 938 OH TYR A 59 4.242 10.021 1.904 1.00 7.63 O ATOM 0 H TYR A 59 10.213 5.892 0.113 1.00 7.97 H new ATOM 0 HA TYR A 59 9.505 7.363 2.539 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.183 5.420 0.644 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.837 5.137 2.338 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.706 7.656 3.643 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.358 6.621 -0.276 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.059 9.443 3.730 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.461 8.236 -0.027 1.00 6.52 H new ATOM 0 HH TYR A 59 4.257 10.513 1.056 1.00 7.63 H new ATOM 948 N ASN A 60 11.457 5.028 2.658 1.00 12.38 N ATOM 949 CA ASN A 60 12.247 4.103 3.403 1.00 13.94 C ATOM 950 C ASN A 60 11.618 2.748 3.623 1.00 14.16 C ATOM 951 O ASN A 60 11.717 2.049 4.588 1.00 14.26 O ATOM 952 CB ASN A 60 12.710 4.739 4.800 1.00 19.23 C ATOM 953 CG ASN A 60 13.343 6.111 4.664 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.003 6.492 3.687 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.211 6.895 5.735 1.00 24.09 N ATOM 0 H ASN A 60 11.942 5.361 1.824 1.00 12.38 H new ATOM 0 HA ASN A 60 13.116 3.915 2.772 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.846 4.811 5.461 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.422 4.066 5.278 1.00 19.23 H new ATOM 0 HD21 ASN A 60 13.655 7.813 5.753 1.00 24.09 H new ATOM 0 HD22 ASN A 60 12.666 6.576 6.536 1.00 24.09 H new ATOM 962 N ILE A 61 10.910 2.273 2.551 1.00 11.08 N ATOM 963 CA ILE A 61 10.354 0.970 2.424 1.00 11.78 C ATOM 964 C ILE A 61 11.468 -0.023 2.082 1.00 13.74 C ATOM 965 O ILE A 61 12.458 0.178 1.368 1.00 14.60 O ATOM 966 CB ILE A 61 9.187 0.910 1.458 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.951 1.620 2.132 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.907 -0.509 0.982 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.639 1.714 1.309 1.00 11.42 C ATOM 0 H ILE A 61 10.726 2.853 1.732 1.00 11.08 H new ATOM 0 HA ILE A 61 9.920 0.687 3.383 1.00 11.78 H new ATOM 0 HB ILE A 61 9.428 1.449 0.542 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.728 1.095 3.061 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.251 2.632 2.402 1.00 11.56 H new ATOM 0 HG21 ILE A 61 8.063 -0.502 0.292 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.787 -0.903 0.474 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.670 -1.140 1.839 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.877 2.226 1.897 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.824 2.272 0.391 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.293 0.711 1.060 1.00 11.42 H new ATOM 981 N GLN A 62 11.331 -1.299 2.688 1.00 13.97 N ATOM 982 CA GLN A 62 12.471 -2.173 2.788 1.00 15.52 C ATOM 983 C GLN A 62 11.963 -3.568 2.441 1.00 13.94 C ATOM 984 O GLN A 62 10.809 -3.819 2.147 1.00 12.15 O ATOM 985 CB GLN A 62 13.219 -2.193 4.170 1.00 19.53 C ATOM 986 CG GLN A 62 13.869 -0.820 4.552 1.00 26.38 C ATOM 987 CD GLN A 62 14.793 -1.036 5.796 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.374 -0.965 6.938 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.073 -1.448 5.597 1.00 32.71 N ATOM 0 H GLN A 62 10.463 -1.670 3.076 1.00 13.97 H new ATOM 0 HA GLN A 62 13.232 -1.797 2.105 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.515 -2.482 4.950 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.995 -2.958 4.142 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.447 -0.429 3.715 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.096 -0.085 4.777 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.446 -1.515 4.650 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.661 -1.690 6.395 1.00 32.71 H new ATOM 998 N LYS A 63 12.855 -4.578 2.293 1.00 11.73 N ATOM 999 CA LYS A 63 12.521 -5.973 2.084 1.00 11.97 C ATOM 1000 C LYS A 63 11.650 -6.519 3.245 1.00 10.41 C ATOM 1001 O LYS A 63 12.011 -6.383 4.423 1.00 9.59 O ATOM 1002 CB LYS A 63 13.772 -6.815 2.010 1.00 13.73 C ATOM 1003 CG LYS A 63 13.672 -8.356 2.116 1.00 16.98 C ATOM 1004 CD LYS A 63 14.996 -9.063 1.588 1.00 20.19 C ATOM 1005 CE LYS A 63 16.170 -9.044 2.596 1.00 23.42 C ATOM 1006 NZ LYS A 63 15.778 -9.980 3.703 1.00 25.97 N ATOM 0 H LYS A 63 13.862 -4.417 2.320 1.00 11.73 H new ATOM 0 HA LYS A 63 11.968 -6.031 1.146 1.00 11.97 H new ATOM 0 HB2 LYS A 63 14.262 -6.586 1.064 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.438 -6.477 2.804 1.00 13.73 H new ATOM 0 HG2 LYS A 63 13.495 -8.640 3.153 1.00 16.98 H new ATOM 0 HG3 LYS A 63 12.816 -8.707 1.539 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.766 -10.098 1.335 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.314 -8.573 0.668 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.097 -9.366 2.122 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.341 -8.037 2.978 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.623 -10.248 4.246 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.097 -9.508 4.332 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 15.341 -10.833 3.298 1.00 25.97 H new ATOM 1020 N GLU A 64 10.503 -7.150 2.904 1.00 10.04 N ATOM 1021 CA GLU A 64 9.507 -7.728 3.837 1.00 10.94 C ATOM 1022 C GLU A 64 8.805 -6.728 4.752 1.00 9.74 C ATOM 1023 O GLU A 64 8.314 -7.007 5.850 1.00 9.42 O ATOM 1024 CB GLU A 64 10.214 -8.852 4.599 1.00 18.31 C ATOM 1025 CG GLU A 64 10.653 -9.993 3.647 1.00 24.16 C ATOM 1026 CD GLU A 64 11.074 -11.221 4.459 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.529 -11.010 5.614 1.00 31.72 O ATOM 1028 OE2 GLU A 64 10.960 -12.407 4.010 1.00 32.61 O ATOM 0 H GLU A 64 10.234 -7.276 1.928 1.00 10.04 H new ATOM 0 HA GLU A 64 8.670 -8.114 3.256 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.086 -8.451 5.115 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.547 -9.251 5.363 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.834 -10.254 2.977 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.482 -9.658 3.023 1.00 24.16 H new ATOM 1035 N SER A 65 8.744 -5.497 4.333 1.00 6.85 N ATOM 1036 CA SER A 65 8.032 -4.420 5.061 1.00 6.90 C ATOM 1037 C SER A 65 6.579 -4.697 5.247 1.00 4.72 C ATOM 1038 O SER A 65 6.068 -5.375 4.358 1.00 3.91 O ATOM 1039 CB SER A 65 8.076 -3.023 4.382 1.00 7.28 C ATOM 1040 OG SER A 65 9.345 -2.388 4.446 1.00 10.56 O ATOM 0 H SER A 65 9.184 -5.182 3.468 1.00 6.85 H new ATOM 0 HA SER A 65 8.579 -4.404 6.004 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.787 -3.130 3.336 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.334 -2.378 4.853 1.00 7.28 H new ATOM 0 HG SER A 65 9.263 -1.541 4.932 1.00 10.56 H new ATOM 1046 N THR A 66 5.955 -4.214 6.299 1.00 4.48 N ATOM 1047 CA THR A 66 4.536 -4.449 6.472 1.00 3.80 C ATOM 1048 C THR A 66 3.766 -3.221 6.288 1.00 4.60 C ATOM 1049 O THR A 66 3.933 -2.258 7.101 1.00 5.33 O ATOM 1050 CB THR A 66 4.189 -5.047 7.776 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.897 -6.255 8.095 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.725 -5.583 7.792 1.00 3.40 C ATOM 0 H THR A 66 6.397 -3.665 7.037 1.00 4.48 H new ATOM 0 HA THR A 66 4.273 -5.172 5.700 1.00 3.80 H new ATOM 0 HB THR A 66 4.411 -4.228 8.460 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.609 -6.581 8.973 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.507 -6.016 8.768 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.035 -4.762 7.596 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.609 -6.346 7.023 1.00 3.40 H new ATOM 1060 N LEU A 67 2.952 -3.192 5.225 1.00 4.17 N ATOM 1061 CA LEU A 67 2.015 -2.099 4.940 1.00 3.85 C ATOM 1062 C LEU A 67 0.655 -2.435 5.522 1.00 3.80 C ATOM 1063 O LEU A 67 0.299 -3.605 5.604 1.00 5.54 O ATOM 1064 CB LEU A 67 1.864 -2.009 3.381 1.00 7.18 C ATOM 1065 CG LEU A 67 2.587 -0.785 2.751 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.039 -0.703 3.161 1.00 8.12 C ATOM 1067 CD2 LEU A 67 2.530 -0.932 1.237 1.00 11.66 C ATOM 0 H LEU A 67 2.926 -3.938 4.529 1.00 4.17 H new ATOM 0 HA LEU A 67 2.379 -1.165 5.367 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.258 -2.922 2.934 1.00 7.18 H new ATOM 0 HB3 LEU A 67 0.804 -1.962 3.130 1.00 7.18 H new ATOM 0 HG LEU A 67 2.087 0.119 3.098 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.500 0.168 2.695 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.106 -0.613 4.245 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.560 -1.605 2.839 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.031 -0.084 0.770 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.028 -1.856 0.942 1.00 11.66 H new ATOM 0 HD23 LEU A 67 1.490 -0.962 0.913 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.126 -1.488 6.052 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.386 -1.810 6.655 1.00 4.17 C ATOM 1081 C HIS A 68 -2.426 -1.022 5.845 1.00 5.32 C ATOM 1082 O HIS A 68 -2.193 0.091 5.417 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.498 -1.374 8.143 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.337 -1.694 9.058 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.896 -1.089 8.978 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.218 -2.705 9.973 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.747 -1.811 9.751 1.00 14.75 C ATOM 1088 NE2 HIS A 68 1.155 -2.819 10.343 1.00 16.30 N ATOM 0 H HIS A 68 0.109 -0.496 6.067 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.524 -2.891 6.645 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.656 -0.296 8.166 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.392 -1.836 8.562 1.00 5.57 H new ATOM 0 HD1 HIS A 68 1.127 -0.255 8.439 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.026 -3.313 10.351 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.796 -1.580 9.865 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.630 -1.626 5.647 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.610 -1.118 4.679 1.00 3.97 C ATOM 1098 C LEU A 69 -5.843 -0.615 5.366 1.00 5.07 C ATOM 1099 O LEU A 69 -6.520 -1.358 6.094 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.899 -2.289 3.652 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.913 -1.890 2.502 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.628 -0.691 1.620 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.982 -3.167 1.562 1.00 9.96 C ATOM 0 H LEU A 69 -3.933 -2.461 6.148 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.221 -0.255 4.138 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.958 -2.606 3.201 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.297 -3.146 4.194 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.821 -1.583 3.021 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.432 -0.575 0.893 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.563 0.206 2.235 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.684 -0.841 1.097 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.666 -2.974 0.736 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.989 -3.383 1.168 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.338 -4.022 2.136 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.167 0.654 5.161 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.379 1.252 5.665 1.00 6.26 C ATOM 1117 C VAL A 70 -8.188 1.689 4.451 1.00 9.22 C ATOM 1118 O VAL A 70 -7.578 1.784 3.338 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.087 2.386 6.658 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.319 2.784 7.494 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.923 2.099 7.603 1.00 8.54 C ATOM 0 H VAL A 70 -5.582 1.300 4.631 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.962 0.539 6.248 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.804 3.220 6.016 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.050 3.590 8.177 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -9.115 3.121 6.831 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.664 1.923 8.066 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.780 2.947 8.273 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.142 1.207 8.189 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.014 1.938 7.023 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.539 1.910 4.689 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.299 2.207 3.492 1.00 16.06 C ATOM 1133 C LEU A 71 -11.070 3.559 3.657 1.00 18.09 C ATOM 1134 O LEU A 71 -11.411 4.043 4.702 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.282 1.033 3.032 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.455 -0.268 2.672 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.429 -1.397 2.526 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.473 -0.162 1.502 1.00 19.57 C ATOM 0 H LEU A 71 -10.033 1.886 5.581 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.570 2.301 2.687 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.992 0.812 3.828 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.863 1.354 2.167 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.765 -0.447 3.496 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.891 -2.312 2.277 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.968 -1.536 3.463 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.138 -1.165 1.731 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.972 -1.119 1.360 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.016 0.102 0.594 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.731 0.607 1.718 1.00 19.57 H new