USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 6 LYS NZ :NH3+ -162:sc= 0.147 (180deg=0) USER MOD Set 1.2: A 12 THR OG1 : rot 180:sc= 0.14 USER MOD Set 2.1: A 7 THR OG1 : rot 170:sc= 0.353 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 149:sc= 1.22 (180deg=1.04) USER MOD Single : A 2 GLN : amide:sc=-0.00135 X(o=-0.0013,f=-0.42) USER MOD Single : A 11 LYS NZ :NH3+ 163:sc= 1.18 (180deg=0.947) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 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= -1.14 K(o=-1.1,f=-1.7!) USER MOD Single : A 27 LYS NZ :NH3+ -166:sc= 1.52 (180deg=1.18) USER MOD Single : A 29 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.037) USER MOD Single : A 31 GLN : amide:sc= -0.0615 K(o=-0.061,f=-2.4!) USER MOD Single : A 33 LYS NZ :NH3+ -169:sc= -0.0478 (180deg=-0.176) USER MOD Single : A 40 GLN : amide:sc= 0.492 K(o=0.49,f=-6.1!) USER MOD Single : A 41 GLN : amide:sc= 0.198 K(o=0.2,f=-0.84) 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=-0.21) USER MOD Single : A 55 THR OG1 : rot -63:sc= 0.652 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 120:sc= 0.709 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.00051) USER MOD Single : A 62 GLN : amide:sc=-0.000312 K(o=-0.00031,f=-0.63) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 77:sc= 1.21 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -0.176 K(o=-0.18,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.469 0.808 -4.329 1.00 9.67 N ATOM 2 CA MET A 1 -12.515 1.680 -3.134 1.00 10.38 C ATOM 3 C MET A 1 -11.271 2.479 -2.956 1.00 9.62 C ATOM 4 O MET A 1 -10.235 2.174 -3.544 1.00 9.62 O ATOM 5 CB MET A 1 -12.971 0.830 -1.936 1.00 13.77 C ATOM 6 CG MET A 1 -12.262 -0.457 -1.511 1.00 16.29 C ATOM 7 SD MET A 1 -10.512 -0.256 -1.064 1.00 17.17 S ATOM 8 CE MET A 1 -10.144 -2.031 -1.181 1.00 16.11 C ATOM 0 H1 MET A 1 -13.032 -0.049 -4.155 1.00 9.67 H new ATOM 0 H2 MET A 1 -12.859 1.319 -5.147 1.00 9.67 H new ATOM 0 H3 MET A 1 -11.483 0.541 -4.526 1.00 9.67 H new ATOM 0 HA MET A 1 -13.258 2.469 -3.253 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.963 1.489 -1.068 1.00 13.77 H new ATOM 0 HB3 MET A 1 -14.011 0.563 -2.124 1.00 13.77 H new ATOM 0 HG2 MET A 1 -12.793 -0.882 -0.659 1.00 16.29 H new ATOM 0 HG3 MET A 1 -12.333 -1.179 -2.324 1.00 16.29 H new ATOM 0 HE1 MET A 1 -9.093 -2.201 -0.946 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.767 -2.579 -0.474 1.00 16.11 H new ATOM 0 HE3 MET A 1 -10.351 -2.380 -2.193 1.00 16.11 H new ATOM 20 N GLN A 2 -11.366 3.587 -2.199 1.00 9.27 N ATOM 21 CA GLN A 2 -10.293 4.508 -1.987 1.00 9.07 C ATOM 22 C GLN A 2 -9.661 4.109 -0.698 1.00 8.72 C ATOM 23 O GLN A 2 -10.345 3.935 0.310 1.00 8.22 O ATOM 24 CB GLN A 2 -10.906 5.911 -1.847 1.00 14.46 C ATOM 25 CG GLN A 2 -11.122 6.597 -3.198 1.00 17.01 C ATOM 26 CD GLN A 2 -11.900 7.894 -3.021 1.00 20.10 C ATOM 27 OE1 GLN A 2 -12.830 8.021 -2.226 1.00 21.89 O ATOM 28 NE2 GLN A 2 -11.501 8.982 -3.732 1.00 19.49 N ATOM 0 H GLN A 2 -12.224 3.851 -1.716 1.00 9.27 H new ATOM 0 HA GLN A 2 -9.565 4.507 -2.798 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -11.860 5.836 -1.325 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -10.253 6.529 -1.230 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -10.159 6.805 -3.665 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -11.664 5.930 -3.868 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -10.732 8.902 -4.397 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -11.971 9.878 -3.600 1.00 19.49 H new ATOM 37 N ILE A 3 -8.354 3.793 -0.715 1.00 5.87 N ATOM 38 CA ILE A 3 -7.652 3.600 0.516 1.00 5.07 C ATOM 39 C ILE A 3 -6.719 4.750 0.678 1.00 4.01 C ATOM 40 O ILE A 3 -6.468 5.478 -0.281 1.00 4.61 O ATOM 41 CB ILE A 3 -6.874 2.324 0.648 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.831 2.222 -0.477 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.849 1.145 0.805 1.00 5.58 C ATOM 44 CD1 ILE A 3 -5.282 0.801 -0.604 1.00 10.83 C ATOM 0 H ILE A 3 -7.794 3.673 -1.559 1.00 5.87 H new ATOM 0 HA ILE A 3 -8.415 3.534 1.291 1.00 5.07 H new ATOM 0 HB ILE A 3 -6.273 2.302 1.557 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.282 2.525 -1.422 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -5.012 2.913 -0.279 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.285 0.217 0.901 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -8.459 1.293 1.696 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.495 1.088 -0.071 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.547 0.765 -1.409 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -4.808 0.509 0.333 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -6.098 0.114 -0.827 1.00 10.83 H new ATOM 56 N PHE A 4 -6.179 4.957 1.892 1.00 4.55 N ATOM 57 CA PHE A 4 -5.283 6.060 2.053 1.00 4.68 C ATOM 58 C PHE A 4 -3.969 5.429 2.362 1.00 5.30 C ATOM 59 O PHE A 4 -3.735 5.148 3.537 1.00 5.58 O ATOM 60 CB PHE A 4 -5.875 6.836 3.241 1.00 4.83 C ATOM 61 CG PHE A 4 -7.260 7.311 2.968 1.00 7.97 C ATOM 62 CD1 PHE A 4 -7.640 7.845 1.758 1.00 8.34 C ATOM 63 CD2 PHE A 4 -8.250 7.053 3.887 1.00 6.69 C ATOM 64 CE1 PHE A 4 -8.944 8.134 1.434 1.00 10.61 C ATOM 65 CE2 PHE A 4 -9.561 7.372 3.623 1.00 9.10 C ATOM 66 CZ PHE A 4 -9.897 7.896 2.396 1.00 8.90 C ATOM 0 H PHE A 4 -6.350 4.393 2.724 1.00 4.55 H new ATOM 0 HA PHE A 4 -5.156 6.734 1.206 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -5.879 6.197 4.124 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -5.238 7.691 3.469 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -6.873 8.048 1.025 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -7.994 6.593 4.830 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -9.209 8.531 0.465 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -10.321 7.212 4.373 1.00 9.10 H new ATOM 0 HZ PHE A 4 -10.931 8.125 2.184 1.00 8.90 H new ATOM 76 N VAL A 5 -2.984 5.381 1.447 1.00 4.44 N ATOM 77 CA VAL A 5 -1.629 5.043 1.756 1.00 3.87 C ATOM 78 C VAL A 5 -0.895 6.269 2.179 1.00 4.93 C ATOM 79 O VAL A 5 -0.751 7.305 1.531 1.00 6.84 O ATOM 80 CB VAL A 5 -0.801 4.485 0.637 1.00 2.99 C ATOM 81 CG1 VAL A 5 0.545 3.976 1.181 1.00 5.28 C ATOM 82 CG2 VAL A 5 -1.505 3.288 -0.023 1.00 9.13 C ATOM 0 H VAL A 5 -3.136 5.584 0.459 1.00 4.44 H new ATOM 0 HA VAL A 5 -1.738 4.271 2.518 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.655 5.284 -0.090 1.00 2.99 H new ATOM 0 HG11 VAL A 5 1.140 3.573 0.361 1.00 5.28 H new ATOM 0 HG12 VAL A 5 1.084 4.800 1.649 1.00 5.28 H new ATOM 0 HG13 VAL A 5 0.367 3.194 1.919 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.884 2.901 -0.831 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -1.664 2.505 0.719 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -2.466 3.608 -0.425 1.00 9.13 H new ATOM 92 N LYS A 6 -0.300 6.178 3.381 1.00 6.04 N ATOM 93 CA LYS A 6 0.342 7.286 4.018 1.00 6.12 C ATOM 94 C LYS A 6 1.814 7.071 3.925 1.00 6.57 C ATOM 95 O LYS A 6 2.317 5.978 4.176 1.00 5.76 O ATOM 96 CB LYS A 6 0.088 7.391 5.531 1.00 7.45 C ATOM 97 CG LYS A 6 -1.251 7.986 5.971 1.00 11.12 C ATOM 98 CD LYS A 6 -1.704 9.311 5.354 1.00 14.54 C ATOM 99 CE LYS A 6 -1.132 10.633 5.870 1.00 18.84 C ATOM 100 NZ LYS A 6 -2.106 11.746 5.837 1.00 20.55 N ATOM 0 H LYS A 6 -0.264 5.315 3.923 1.00 6.04 H new ATOM 0 HA LYS A 6 -0.048 8.174 3.521 1.00 6.12 H new ATOM 0 HB2 LYS A 6 0.172 6.392 5.959 1.00 7.45 H new ATOM 0 HB3 LYS A 6 0.886 7.992 5.967 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.025 7.245 5.768 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -1.214 8.120 7.052 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.490 9.261 4.286 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -2.788 9.364 5.460 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.783 10.495 6.894 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.262 10.903 5.271 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.600 12.652 5.900 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -2.643 11.711 4.947 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -2.761 11.658 6.640 1.00 20.55 H new ATOM 114 N THR A 7 2.522 8.152 3.551 1.00 7.41 N ATOM 115 CA THR A 7 3.946 8.289 3.562 1.00 7.48 C ATOM 116 C THR A 7 4.477 8.496 4.938 1.00 8.75 C ATOM 117 O THR A 7 3.775 8.872 5.876 1.00 8.58 O ATOM 118 CB THR A 7 4.354 9.273 2.507 1.00 9.61 C ATOM 119 OG1 THR A 7 3.944 10.618 2.706 1.00 11.78 O ATOM 120 CG2 THR A 7 3.638 8.880 1.204 1.00 9.17 C ATOM 0 H THR A 7 2.060 8.997 3.214 1.00 7.41 H new ATOM 0 HA THR A 7 4.435 7.357 3.279 1.00 7.48 H new ATOM 0 HB THR A 7 5.443 9.236 2.511 1.00 9.61 H new ATOM 0 HG1 THR A 7 4.393 11.197 2.055 1.00 11.78 H new ATOM 0 HG21 THR A 7 3.913 9.578 0.413 1.00 9.17 H new ATOM 0 HG22 THR A 7 3.933 7.871 0.917 1.00 9.17 H new ATOM 0 HG23 THR A 7 2.559 8.913 1.357 1.00 9.17 H new ATOM 128 N LEU A 8 5.778 8.267 5.192 1.00 9.84 N ATOM 129 CA LEU A 8 6.439 8.485 6.441 1.00 14.15 C ATOM 130 C LEU A 8 6.400 9.883 6.955 1.00 17.37 C ATOM 131 O LEU A 8 6.181 10.104 8.145 1.00 17.01 O ATOM 132 CB LEU A 8 7.852 7.918 6.221 1.00 16.63 C ATOM 133 CG LEU A 8 8.607 7.772 7.553 1.00 18.88 C ATOM 134 CD1 LEU A 8 7.981 6.720 8.484 1.00 18.59 C ATOM 135 CD2 LEU A 8 10.077 7.348 7.400 1.00 19.31 C ATOM 0 H LEU A 8 6.409 7.906 4.477 1.00 9.84 H new ATOM 0 HA LEU A 8 5.918 7.980 7.254 1.00 14.15 H new ATOM 0 HB2 LEU A 8 7.785 6.947 5.730 1.00 16.63 H new ATOM 0 HB3 LEU A 8 8.410 8.575 5.554 1.00 16.63 H new ATOM 0 HG LEU A 8 8.539 8.776 7.971 1.00 18.88 H new ATOM 0 HD11 LEU A 8 8.557 6.662 9.407 1.00 18.59 H new ATOM 0 HD12 LEU A 8 6.954 7.003 8.714 1.00 18.59 H new ATOM 0 HD13 LEU A 8 7.987 5.748 7.991 1.00 18.59 H new ATOM 0 HD21 LEU A 8 10.537 7.268 8.385 1.00 19.31 H new ATOM 0 HD22 LEU A 8 10.127 6.382 6.897 1.00 19.31 H new ATOM 0 HD23 LEU A 8 10.611 8.093 6.810 1.00 19.31 H new ATOM 147 N THR A 9 6.515 10.862 6.040 1.00 18.33 N ATOM 148 CA THR A 9 6.263 12.227 6.386 1.00 19.24 C ATOM 149 C THR A 9 4.843 12.546 6.705 1.00 19.48 C ATOM 150 O THR A 9 4.426 12.835 7.825 1.00 23.14 O ATOM 151 CB THR A 9 6.837 13.101 5.311 1.00 18.97 C ATOM 152 OG1 THR A 9 6.530 12.902 3.939 1.00 20.24 O ATOM 153 CG2 THR A 9 8.363 12.966 5.444 1.00 19.70 C ATOM 0 H THR A 9 6.781 10.711 5.067 1.00 18.33 H new ATOM 0 HA THR A 9 6.764 12.427 7.333 1.00 19.24 H new ATOM 0 HB THR A 9 6.369 14.066 5.505 1.00 18.97 H new ATOM 0 HG1 THR A 9 6.999 13.572 3.398 1.00 20.24 H new ATOM 0 HG21 THR A 9 8.850 13.580 4.687 1.00 19.70 H new ATOM 0 HG22 THR A 9 8.673 13.298 6.435 1.00 19.70 H new ATOM 0 HG23 THR A 9 8.650 11.924 5.305 1.00 19.70 H new ATOM 161 N GLY A 10 3.931 12.424 5.724 1.00 19.43 N ATOM 162 CA GLY A 10 2.515 12.575 5.853 1.00 18.74 C ATOM 163 C GLY A 10 2.021 13.294 4.645 1.00 17.62 C ATOM 164 O GLY A 10 1.494 14.394 4.800 1.00 19.74 O ATOM 0 H GLY A 10 4.207 12.203 4.767 1.00 19.43 H new ATOM 0 HA2 GLY A 10 2.034 11.601 5.941 1.00 18.74 H new ATOM 0 HA3 GLY A 10 2.271 13.134 6.756 1.00 18.74 H new ATOM 168 N LYS A 11 2.005 12.640 3.469 1.00 13.56 N ATOM 169 CA LYS A 11 0.987 12.924 2.506 1.00 11.91 C ATOM 170 C LYS A 11 -0.076 11.883 2.427 1.00 10.18 C ATOM 171 O LYS A 11 0.152 10.726 2.777 1.00 9.10 O ATOM 172 CB LYS A 11 1.569 13.074 1.091 1.00 13.43 C ATOM 173 CG LYS A 11 1.903 11.814 0.289 1.00 16.69 C ATOM 174 CD LYS A 11 2.595 12.101 -1.045 1.00 17.92 C ATOM 175 CE LYS A 11 1.707 12.607 -2.184 1.00 20.81 C ATOM 176 NZ LYS A 11 2.489 12.823 -3.422 1.00 21.93 N ATOM 0 H LYS A 11 2.681 11.930 3.189 1.00 13.56 H new ATOM 0 HA LYS A 11 0.547 13.858 2.856 1.00 11.91 H new ATOM 0 HB2 LYS A 11 0.861 13.660 0.504 1.00 13.43 H new ATOM 0 HB3 LYS A 11 2.482 13.665 1.171 1.00 13.43 H new ATOM 0 HG2 LYS A 11 2.545 11.170 0.890 1.00 16.69 H new ATOM 0 HG3 LYS A 11 0.984 11.260 0.100 1.00 16.69 H new ATOM 0 HD2 LYS A 11 3.378 12.839 -0.870 1.00 17.92 H new ATOM 0 HD3 LYS A 11 3.087 11.187 -1.377 1.00 17.92 H new ATOM 0 HE2 LYS A 11 0.912 11.887 -2.375 1.00 20.81 H new ATOM 0 HE3 LYS A 11 1.228 13.540 -1.887 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 1.843 12.883 -4.235 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 3.028 13.709 -3.342 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 3.147 12.029 -3.560 1.00 21.93 H new ATOM 190 N THR A 12 -1.294 12.107 1.901 1.00 9.63 N ATOM 191 CA THR A 12 -2.294 11.136 1.583 1.00 9.85 C ATOM 192 C THR A 12 -2.049 10.746 0.166 1.00 11.66 C ATOM 193 O THR A 12 -2.264 11.549 -0.741 1.00 12.33 O ATOM 194 CB THR A 12 -3.711 11.582 1.792 1.00 10.85 C ATOM 195 OG1 THR A 12 -3.940 11.739 3.184 1.00 10.91 O ATOM 196 CG2 THR A 12 -4.767 10.597 1.262 1.00 9.63 C ATOM 0 H THR A 12 -1.604 13.053 1.679 1.00 9.63 H new ATOM 0 HA THR A 12 -2.199 10.298 2.274 1.00 9.85 H new ATOM 0 HB THR A 12 -3.820 12.512 1.233 1.00 10.85 H new ATOM 0 HG1 THR A 12 -4.863 12.032 3.333 1.00 10.91 H new ATOM 0 HG21 THR A 12 -5.764 10.995 1.453 1.00 9.63 H new ATOM 0 HG22 THR A 12 -4.630 10.459 0.189 1.00 9.63 H new ATOM 0 HG23 THR A 12 -4.656 9.638 1.768 1.00 9.63 H new ATOM 204 N ILE A 13 -1.756 9.458 -0.089 1.00 10.42 N ATOM 205 CA ILE A 13 -1.992 8.896 -1.382 1.00 11.84 C ATOM 206 C ILE A 13 -3.296 8.176 -1.333 1.00 10.55 C ATOM 207 O ILE A 13 -3.501 7.173 -0.651 1.00 11.92 O ATOM 208 CB ILE A 13 -0.932 7.963 -1.887 1.00 14.86 C ATOM 209 CG1 ILE A 13 0.452 8.486 -1.467 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.161 7.824 -3.401 1.00 17.08 C ATOM 211 CD1 ILE A 13 1.567 7.495 -1.800 1.00 16.46 C ATOM 0 H ILE A 13 -1.360 8.811 0.593 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.988 9.729 -2.085 1.00 11.84 H new ATOM 0 HB ILE A 13 -0.983 6.963 -1.457 1.00 14.86 H new ATOM 0 HG12 ILE A 13 0.648 9.434 -1.968 1.00 14.87 H new ATOM 0 HG13 ILE A 13 0.454 8.686 -0.396 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -0.413 7.152 -3.822 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -2.156 7.419 -3.583 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -1.076 8.803 -3.873 1.00 17.08 H new ATOM 0 HD11 ILE A 13 2.526 7.907 -1.485 1.00 16.46 H new ATOM 0 HD12 ILE A 13 1.387 6.555 -1.278 1.00 16.46 H new ATOM 0 HD13 ILE A 13 1.585 7.315 -2.875 1.00 16.46 H new ATOM 223 N THR A 14 -4.180 8.693 -2.205 1.00 9.39 N ATOM 224 CA THR A 14 -5.493 8.158 -2.394 1.00 9.63 C ATOM 225 C THR A 14 -5.435 7.299 -3.610 1.00 11.20 C ATOM 226 O THR A 14 -5.516 7.753 -4.750 1.00 11.63 O ATOM 227 CB THR A 14 -6.542 9.188 -2.689 1.00 10.38 C ATOM 228 OG1 THR A 14 -6.627 10.177 -1.674 1.00 16.30 O ATOM 229 CG2 THR A 14 -7.897 8.466 -2.788 1.00 11.66 C ATOM 0 H THR A 14 -3.978 9.502 -2.793 1.00 9.39 H new ATOM 0 HA THR A 14 -5.763 7.649 -1.469 1.00 9.63 H new ATOM 0 HB THR A 14 -6.278 9.692 -3.619 1.00 10.38 H new ATOM 0 HG1 THR A 14 -7.321 10.828 -1.909 1.00 16.30 H new ATOM 0 HG21 THR A 14 -8.681 9.192 -3.002 1.00 11.66 H new ATOM 0 HG22 THR A 14 -7.858 7.727 -3.588 1.00 11.66 H new ATOM 0 HG23 THR A 14 -8.113 7.967 -1.843 1.00 11.66 H new ATOM 237 N LEU A 15 -5.518 5.986 -3.331 1.00 8.29 N ATOM 238 CA LEU A 15 -5.548 4.897 -4.258 1.00 9.03 C ATOM 239 C LEU A 15 -6.866 4.220 -4.418 1.00 8.59 C ATOM 240 O LEU A 15 -7.343 3.509 -3.535 1.00 7.79 O ATOM 241 CB LEU A 15 -4.555 3.764 -3.946 1.00 11.08 C ATOM 242 CG LEU A 15 -3.062 4.131 -3.929 1.00 15.79 C ATOM 243 CD1 LEU A 15 -2.231 2.879 -3.598 1.00 15.27 C ATOM 244 CD2 LEU A 15 -2.633 4.665 -5.306 1.00 15.88 C ATOM 0 H LEU A 15 -5.569 5.658 -2.366 1.00 8.29 H new ATOM 0 HA LEU A 15 -5.280 5.425 -5.173 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -4.812 3.346 -2.973 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -4.701 2.973 -4.681 1.00 11.08 H new ATOM 0 HG LEU A 15 -2.896 4.900 -3.175 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -1.172 3.138 -3.586 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -2.523 2.497 -2.620 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -2.409 2.114 -4.354 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -1.574 4.922 -5.283 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -2.804 3.899 -6.063 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -3.216 5.553 -5.550 1.00 15.88 H new ATOM 256 N GLU A 16 -7.376 4.324 -5.658 1.00 11.04 N ATOM 257 CA GLU A 16 -8.494 3.509 -6.019 1.00 11.50 C ATOM 258 C GLU A 16 -8.043 2.122 -6.323 1.00 10.13 C ATOM 259 O GLU A 16 -7.458 1.921 -7.385 1.00 9.83 O ATOM 260 CB GLU A 16 -9.284 4.027 -7.232 1.00 17.22 C ATOM 261 CG GLU A 16 -10.269 5.110 -6.787 1.00 23.33 C ATOM 262 CD GLU A 16 -10.855 5.979 -7.891 1.00 26.99 C ATOM 263 OE1 GLU A 16 -10.887 5.498 -9.055 1.00 28.90 O ATOM 264 OE2 GLU A 16 -11.329 7.129 -7.691 1.00 28.86 O ATOM 0 H GLU A 16 -7.030 4.948 -6.387 1.00 11.04 H new ATOM 0 HA GLU A 16 -9.159 3.537 -5.156 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -8.599 4.430 -7.978 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -9.822 3.205 -7.704 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -11.091 4.629 -6.257 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -9.764 5.759 -6.071 1.00 23.33 H new ATOM 271 N VAL A 17 -8.416 1.134 -5.489 1.00 8.99 N ATOM 272 CA VAL A 17 -8.271 -0.254 -5.802 1.00 8.85 C ATOM 273 C VAL A 17 -9.532 -0.982 -5.482 1.00 8.04 C ATOM 274 O VAL A 17 -10.262 -0.597 -4.570 1.00 8.99 O ATOM 275 CB VAL A 17 -7.157 -0.957 -5.084 1.00 9.78 C ATOM 276 CG1 VAL A 17 -5.820 -0.594 -5.751 1.00 12.05 C ATOM 277 CG2 VAL A 17 -7.132 -0.551 -3.600 1.00 10.54 C ATOM 0 H VAL A 17 -8.830 1.305 -4.572 1.00 8.99 H new ATOM 0 HA VAL A 17 -8.032 -0.270 -6.865 1.00 8.85 H new ATOM 0 HB VAL A 17 -7.316 -2.034 -5.142 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.006 -1.102 -5.234 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -5.838 -0.907 -6.795 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -5.668 0.484 -5.697 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -6.318 -1.070 -3.094 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -6.981 0.526 -3.520 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -8.079 -0.820 -3.133 1.00 10.54 H new ATOM 287 N GLU A 18 -9.749 -2.157 -6.099 1.00 7.29 N ATOM 288 CA GLU A 18 -10.919 -2.954 -5.901 1.00 7.08 C ATOM 289 C GLU A 18 -10.374 -4.193 -5.279 1.00 6.45 C ATOM 290 O GLU A 18 -9.292 -4.584 -5.716 1.00 5.28 O ATOM 291 CB GLU A 18 -11.678 -3.165 -7.221 1.00 10.28 C ATOM 292 CG GLU A 18 -12.506 -1.973 -7.705 1.00 12.65 C ATOM 293 CD GLU A 18 -13.518 -2.244 -8.809 1.00 14.15 C ATOM 294 OE1 GLU A 18 -13.351 -3.162 -9.655 1.00 14.33 O ATOM 295 OE2 GLU A 18 -14.513 -1.470 -8.810 1.00 18.17 O ATOM 0 H GLU A 18 -9.087 -2.566 -6.758 1.00 7.29 H new ATOM 0 HA GLU A 18 -11.679 -2.501 -5.263 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -10.957 -3.423 -7.997 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -12.341 -4.022 -7.105 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -13.039 -1.560 -6.849 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -11.819 -1.202 -8.055 1.00 12.65 H new ATOM 302 N PRO A 19 -11.146 -4.871 -4.483 1.00 7.24 N ATOM 303 CA PRO A 19 -10.491 -5.761 -3.570 1.00 7.07 C ATOM 304 C PRO A 19 -9.998 -7.012 -4.212 1.00 6.65 C ATOM 305 O PRO A 19 -9.196 -7.658 -3.539 1.00 6.37 O ATOM 306 CB PRO A 19 -11.506 -5.968 -2.447 1.00 7.61 C ATOM 307 CG PRO A 19 -12.564 -4.860 -2.570 1.00 8.16 C ATOM 308 CD PRO A 19 -12.476 -4.466 -4.053 1.00 7.49 C ATOM 0 HA PRO A 19 -9.562 -5.345 -3.179 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -11.970 -6.951 -2.526 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -11.016 -5.924 -1.474 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -13.558 -5.220 -2.306 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -12.345 -4.017 -1.914 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -13.247 -4.966 -4.639 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -12.622 -3.394 -4.184 1.00 7.49 H new ATOM 316 N SER A 20 -10.357 -7.509 -5.409 1.00 6.80 N ATOM 317 CA SER A 20 -9.770 -8.588 -6.141 1.00 6.28 C ATOM 318 C SER A 20 -8.425 -8.254 -6.689 1.00 8.45 C ATOM 319 O SER A 20 -7.644 -9.068 -7.181 1.00 7.26 O ATOM 320 CB SER A 20 -10.768 -9.059 -7.212 1.00 8.57 C ATOM 321 OG SER A 20 -12.082 -9.154 -6.680 1.00 11.13 O ATOM 0 H SER A 20 -11.146 -7.108 -5.917 1.00 6.80 H new ATOM 0 HA SER A 20 -9.577 -9.417 -5.460 1.00 6.28 H new ATOM 0 HB2 SER A 20 -10.761 -8.363 -8.051 1.00 8.57 H new ATOM 0 HB3 SER A 20 -10.458 -10.029 -7.600 1.00 8.57 H new ATOM 0 HG SER A 20 -12.698 -9.454 -7.381 1.00 11.13 H new ATOM 327 N ASP A 21 -8.051 -6.963 -6.720 1.00 7.50 N ATOM 328 CA ASP A 21 -6.804 -6.528 -7.270 1.00 7.70 C ATOM 329 C ASP A 21 -5.770 -6.821 -6.238 1.00 7.08 C ATOM 330 O ASP A 21 -6.005 -6.888 -5.032 1.00 8.11 O ATOM 331 CB ASP A 21 -6.889 -5.014 -7.526 1.00 11.00 C ATOM 332 CG ASP A 21 -7.605 -4.775 -8.847 1.00 15.32 C ATOM 333 OD1 ASP A 21 -7.225 -5.449 -9.842 1.00 18.03 O ATOM 334 OD2 ASP A 21 -8.590 -3.996 -8.956 1.00 14.36 O ATOM 0 H ASP A 21 -8.627 -6.204 -6.355 1.00 7.50 H new ATOM 0 HA ASP A 21 -6.564 -7.027 -8.209 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -7.425 -4.524 -6.713 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -5.889 -4.580 -7.556 1.00 11.00 H new ATOM 339 N THR A 22 -4.529 -7.166 -6.624 1.00 5.37 N ATOM 340 CA THR A 22 -3.461 -7.499 -5.733 1.00 6.01 C ATOM 341 C THR A 22 -2.761 -6.358 -5.079 1.00 8.01 C ATOM 342 O THR A 22 -2.941 -5.190 -5.423 1.00 8.11 O ATOM 343 CB THR A 22 -2.506 -8.417 -6.437 1.00 8.92 C ATOM 344 OG1 THR A 22 -1.849 -7.794 -7.531 1.00 10.22 O ATOM 345 CG2 THR A 22 -3.141 -9.719 -6.953 1.00 9.65 C ATOM 0 H THR A 22 -4.257 -7.215 -7.606 1.00 5.37 H new ATOM 0 HA THR A 22 -3.928 -8.001 -4.885 1.00 6.01 H new ATOM 0 HB THR A 22 -1.787 -8.667 -5.657 1.00 8.92 H new ATOM 0 HG1 THR A 22 -1.238 -8.434 -7.953 1.00 10.22 H new ATOM 0 HG21 THR A 22 -2.381 -10.323 -7.448 1.00 9.65 H new ATOM 0 HG22 THR A 22 -3.559 -10.277 -6.115 1.00 9.65 H new ATOM 0 HG23 THR A 22 -3.934 -9.481 -7.662 1.00 9.65 H new ATOM 353 N ILE A 23 -1.946 -6.705 -4.067 1.00 8.32 N ATOM 354 CA ILE A 23 -1.081 -5.795 -3.383 1.00 9.92 C ATOM 355 C ILE A 23 -0.052 -5.261 -4.318 1.00 10.01 C ATOM 356 O ILE A 23 0.250 -4.073 -4.210 1.00 8.71 O ATOM 357 CB ILE A 23 -0.493 -6.496 -2.194 1.00 10.78 C ATOM 358 CG1 ILE A 23 -1.666 -6.729 -1.226 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.707 -5.835 -1.495 1.00 10.90 C ATOM 360 CD1 ILE A 23 -2.462 -5.571 -0.627 1.00 12.30 C ATOM 0 H ILE A 23 -1.887 -7.659 -3.711 1.00 8.32 H new ATOM 0 HA ILE A 23 -1.636 -4.930 -3.019 1.00 9.92 H new ATOM 0 HB ILE A 23 -0.031 -7.416 -2.553 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -2.381 -7.366 -1.746 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -1.273 -7.307 -0.389 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.025 -6.453 -0.655 1.00 10.90 H new ATOM 0 HG22 ILE A 23 1.530 -5.734 -2.203 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.418 -4.849 -1.131 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -3.241 -5.964 0.026 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -1.795 -4.930 -0.051 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -2.919 -4.991 -1.428 1.00 12.30 H new ATOM 372 N GLU A 24 0.562 -6.011 -5.251 1.00 9.54 N ATOM 373 CA GLU A 24 1.395 -5.470 -6.279 1.00 11.81 C ATOM 374 C GLU A 24 0.751 -4.359 -7.033 1.00 11.14 C ATOM 375 O GLU A 24 1.385 -3.360 -7.369 1.00 10.62 O ATOM 376 CB GLU A 24 1.786 -6.523 -7.330 1.00 19.24 C ATOM 377 CG GLU A 24 3.025 -6.272 -8.192 1.00 27.76 C ATOM 378 CD GLU A 24 3.083 -7.417 -9.193 1.00 32.92 C ATOM 379 OE1 GLU A 24 2.043 -7.915 -9.702 1.00 34.80 O ATOM 380 OE2 GLU A 24 4.230 -7.897 -9.395 1.00 36.51 O ATOM 0 H GLU A 24 0.476 -7.027 -5.291 1.00 9.54 H new ATOM 0 HA GLU A 24 2.269 -5.106 -5.739 1.00 11.81 H new ATOM 0 HB2 GLU A 24 1.930 -7.471 -6.811 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.937 -6.653 -8.001 1.00 19.24 H new ATOM 0 HG2 GLU A 24 2.956 -5.311 -8.703 1.00 27.76 H new ATOM 0 HG3 GLU A 24 3.926 -6.244 -7.580 1.00 27.76 H new ATOM 387 N ASN A 25 -0.557 -4.470 -7.327 1.00 9.43 N ATOM 388 CA ASN A 25 -1.334 -3.472 -7.994 1.00 10.96 C ATOM 389 C ASN A 25 -1.324 -2.162 -7.284 1.00 9.68 C ATOM 390 O ASN A 25 -1.095 -1.121 -7.899 1.00 9.33 O ATOM 391 CB ASN A 25 -2.786 -3.928 -8.211 1.00 16.78 C ATOM 392 CG ASN A 25 -3.227 -3.420 -9.577 1.00 22.31 C ATOM 393 OD1 ASN A 25 -2.522 -3.124 -10.540 1.00 25.66 O ATOM 394 ND2 ASN A 25 -4.578 -3.347 -9.715 1.00 24.70 N ATOM 0 H ASN A 25 -1.100 -5.299 -7.087 1.00 9.43 H new ATOM 0 HA ASN A 25 -0.857 -3.332 -8.964 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -2.857 -5.015 -8.165 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -3.433 -3.533 -7.428 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -4.985 -3.052 -10.603 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -5.184 -3.587 -8.931 1.00 24.70 H new ATOM 401 N VAL A 26 -1.369 -2.193 -5.940 1.00 6.52 N ATOM 402 CA VAL A 26 -1.307 -1.069 -5.058 1.00 5.53 C ATOM 403 C VAL A 26 -0.070 -0.272 -5.288 1.00 4.42 C ATOM 404 O VAL A 26 -0.021 0.937 -5.507 1.00 3.40 O ATOM 405 CB VAL A 26 -1.474 -1.434 -3.613 1.00 3.86 C ATOM 406 CG1 VAL A 26 -1.411 -0.159 -2.756 1.00 7.25 C ATOM 407 CG2 VAL A 26 -2.771 -2.239 -3.429 1.00 8.12 C ATOM 0 H VAL A 26 -1.455 -3.073 -5.432 1.00 6.52 H new ATOM 0 HA VAL A 26 -2.165 -0.442 -5.302 1.00 5.53 H new ATOM 0 HB VAL A 26 -0.662 -2.079 -3.277 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -1.532 -0.421 -1.705 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.447 0.329 -2.900 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -2.209 0.520 -3.055 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -2.890 -2.503 -2.378 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -3.621 -1.637 -3.750 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -2.723 -3.148 -4.028 1.00 8.12 H new ATOM 417 N LYS A 27 1.035 -1.034 -5.203 1.00 2.64 N ATOM 418 CA LYS A 27 2.372 -0.643 -5.526 1.00 4.14 C ATOM 419 C LYS A 27 2.687 -0.120 -6.885 1.00 5.58 C ATOM 420 O LYS A 27 3.444 0.841 -7.019 1.00 4.11 O ATOM 421 CB LYS A 27 3.297 -1.823 -5.182 1.00 3.97 C ATOM 422 CG LYS A 27 3.155 -2.418 -3.780 1.00 7.45 C ATOM 423 CD LYS A 27 4.187 -3.524 -3.552 1.00 9.02 C ATOM 424 CE LYS A 27 4.525 -4.128 -2.188 1.00 12.90 C ATOM 425 NZ LYS A 27 5.724 -4.977 -2.365 1.00 15.47 N ATOM 0 H LYS A 27 0.988 -2.001 -4.882 1.00 2.64 H new ATOM 0 HA LYS A 27 2.531 0.252 -4.925 1.00 4.14 H new ATOM 0 HB2 LYS A 27 3.121 -2.617 -5.908 1.00 3.97 H new ATOM 0 HB3 LYS A 27 4.329 -1.496 -5.310 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.284 -1.635 -3.033 1.00 7.45 H new ATOM 0 HG3 LYS A 27 2.150 -2.820 -3.651 1.00 7.45 H new ATOM 0 HD2 LYS A 27 3.880 -4.358 -4.183 1.00 9.02 H new ATOM 0 HD3 LYS A 27 5.127 -3.148 -3.956 1.00 9.02 H new ATOM 0 HE2 LYS A 27 4.716 -3.342 -1.457 1.00 12.90 H new ATOM 0 HE3 LYS A 27 3.689 -4.718 -1.812 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 5.845 -5.585 -1.530 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 5.608 -5.570 -3.211 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 6.563 -4.373 -2.478 1.00 15.47 H new ATOM 439 N ALA A 28 2.051 -0.685 -7.927 1.00 6.61 N ATOM 440 CA ALA A 28 2.230 -0.185 -9.255 1.00 7.74 C ATOM 441 C ALA A 28 1.595 1.149 -9.452 1.00 9.17 C ATOM 442 O ALA A 28 2.060 2.014 -10.192 1.00 11.45 O ATOM 443 CB ALA A 28 1.616 -1.160 -10.273 1.00 7.68 C ATOM 0 H ALA A 28 1.418 -1.481 -7.852 1.00 6.61 H new ATOM 0 HA ALA A 28 3.305 -0.085 -9.407 1.00 7.74 H new ATOM 0 HB1 ALA A 28 1.757 -0.770 -11.281 1.00 7.68 H new ATOM 0 HB2 ALA A 28 2.104 -2.131 -10.187 1.00 7.68 H new ATOM 0 HB3 ALA A 28 0.550 -1.271 -10.073 1.00 7.68 H new ATOM 449 N LYS A 29 0.482 1.350 -8.724 1.00 8.96 N ATOM 450 CA LYS A 29 -0.218 2.588 -8.872 1.00 7.90 C ATOM 451 C LYS A 29 0.481 3.625 -8.062 1.00 6.92 C ATOM 452 O LYS A 29 0.309 4.802 -8.373 1.00 6.87 O ATOM 453 CB LYS A 29 -1.643 2.355 -8.344 1.00 10.28 C ATOM 454 CG LYS A 29 -2.524 1.737 -9.432 1.00 14.94 C ATOM 455 CD LYS A 29 -3.975 1.584 -8.971 1.00 19.69 C ATOM 456 CE LYS A 29 -4.827 0.556 -9.718 1.00 22.63 C ATOM 457 NZ LYS A 29 -4.803 0.867 -11.165 1.00 24.98 N ATOM 0 H LYS A 29 0.080 0.688 -8.061 1.00 8.96 H new ATOM 0 HA LYS A 29 -0.251 2.924 -9.908 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -1.612 1.697 -7.476 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -2.073 3.300 -8.013 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -2.490 2.361 -10.325 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -2.126 0.761 -9.710 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -3.970 1.319 -7.914 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -4.463 2.555 -9.054 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -4.443 -0.449 -9.543 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -5.851 0.575 -9.346 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -5.485 0.259 -11.662 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -5.059 1.865 -11.310 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -3.848 0.696 -11.541 1.00 24.98 H new ATOM 471 N ILE A 30 1.179 3.273 -6.967 1.00 4.57 N ATOM 472 CA ILE A 30 2.201 4.091 -6.393 1.00 5.58 C ATOM 473 C ILE A 30 3.329 4.416 -7.311 1.00 7.26 C ATOM 474 O ILE A 30 3.811 5.547 -7.347 1.00 9.46 O ATOM 475 CB ILE A 30 2.672 3.475 -5.109 1.00 5.36 C ATOM 476 CG1 ILE A 30 1.460 3.611 -4.171 1.00 2.94 C ATOM 477 CG2 ILE A 30 3.827 4.258 -4.462 1.00 2.78 C ATOM 478 CD1 ILE A 30 1.544 2.975 -2.785 1.00 2.00 C ATOM 0 H ILE A 30 1.028 2.396 -6.468 1.00 4.57 H new ATOM 0 HA ILE A 30 1.749 5.062 -6.188 1.00 5.58 H new ATOM 0 HB ILE A 30 3.026 2.459 -5.285 1.00 5.36 H new ATOM 0 HG12 ILE A 30 1.260 4.674 -4.038 1.00 2.94 H new ATOM 0 HG13 ILE A 30 0.595 3.186 -4.681 1.00 2.94 H new ATOM 0 HG21 ILE A 30 4.126 3.766 -3.536 1.00 2.78 H new ATOM 0 HG22 ILE A 30 4.674 4.289 -5.147 1.00 2.78 H new ATOM 0 HG23 ILE A 30 3.500 5.275 -4.243 1.00 2.78 H new ATOM 0 HD11 ILE A 30 0.615 3.156 -2.245 1.00 2.00 H new ATOM 0 HD12 ILE A 30 1.701 1.901 -2.886 1.00 2.00 H new ATOM 0 HD13 ILE A 30 2.376 3.413 -2.234 1.00 2.00 H new ATOM 490 N GLN A 31 3.841 3.466 -8.114 1.00 7.06 N ATOM 491 CA GLN A 31 4.830 3.640 -9.132 1.00 8.67 C ATOM 492 C GLN A 31 4.431 4.487 -10.291 1.00 10.90 C ATOM 493 O GLN A 31 5.228 5.186 -10.916 1.00 9.63 O ATOM 494 CB GLN A 31 5.333 2.279 -9.642 1.00 9.12 C ATOM 495 CG GLN A 31 6.457 2.414 -10.671 1.00 10.76 C ATOM 496 CD GLN A 31 6.824 1.067 -11.276 1.00 13.78 C ATOM 497 OE1 GLN A 31 7.460 0.239 -10.626 1.00 14.48 O ATOM 498 NE2 GLN A 31 6.281 0.856 -12.505 1.00 14.76 N ATOM 0 H GLN A 31 3.536 2.495 -8.044 1.00 7.06 H new ATOM 0 HA GLN A 31 5.626 4.191 -8.632 1.00 8.67 H new ATOM 0 HB2 GLN A 31 5.688 1.688 -8.798 1.00 9.12 H new ATOM 0 HB3 GLN A 31 4.502 1.732 -10.087 1.00 9.12 H new ATOM 0 HG2 GLN A 31 6.147 3.097 -11.462 1.00 10.76 H new ATOM 0 HG3 GLN A 31 7.335 2.852 -10.197 1.00 10.76 H new ATOM 0 HE21 GLN A 31 5.768 1.604 -12.971 1.00 14.76 H new ATOM 0 HE22 GLN A 31 6.387 -0.050 -12.961 1.00 14.76 H new ATOM 507 N ASP A 32 3.127 4.610 -10.596 1.00 10.93 N ATOM 508 CA ASP A 32 2.483 5.549 -11.461 1.00 14.01 C ATOM 509 C ASP A 32 2.626 6.921 -10.898 1.00 14.04 C ATOM 510 O ASP A 32 3.100 7.819 -11.591 1.00 13.39 O ATOM 511 CB ASP A 32 0.994 5.215 -11.653 1.00 18.01 C ATOM 512 CG ASP A 32 0.343 6.102 -12.705 1.00 24.33 C ATOM 513 OD1 ASP A 32 0.847 6.282 -13.845 1.00 26.29 O ATOM 514 OD2 ASP A 32 -0.602 6.816 -12.275 1.00 25.17 O ATOM 0 H ASP A 32 2.446 3.972 -10.184 1.00 10.93 H new ATOM 0 HA ASP A 32 2.963 5.495 -12.438 1.00 14.01 H new ATOM 0 HB2 ASP A 32 0.891 4.170 -11.946 1.00 18.01 H new ATOM 0 HB3 ASP A 32 0.470 5.333 -10.704 1.00 18.01 H new ATOM 519 N LYS A 33 2.109 7.140 -9.675 1.00 14.22 N ATOM 520 CA LYS A 33 2.063 8.401 -9.003 1.00 14.00 C ATOM 521 C LYS A 33 3.332 8.956 -8.453 1.00 12.37 C ATOM 522 O LYS A 33 3.713 10.069 -8.813 1.00 12.17 O ATOM 523 CB LYS A 33 1.099 8.158 -7.829 1.00 18.62 C ATOM 524 CG LYS A 33 -0.365 8.159 -8.274 1.00 24.00 C ATOM 525 CD LYS A 33 -1.303 8.101 -7.067 1.00 27.61 C ATOM 526 CE LYS A 33 -2.766 8.381 -7.418 1.00 27.64 C ATOM 527 NZ LYS A 33 -3.023 9.661 -8.115 1.00 30.06 N ATOM 0 H LYS A 33 1.698 6.388 -9.122 1.00 14.22 H new ATOM 0 HA LYS A 33 1.776 9.147 -9.743 1.00 14.00 H new ATOM 0 HB2 LYS A 33 1.334 7.202 -7.360 1.00 18.62 H new ATOM 0 HB3 LYS A 33 1.248 8.929 -7.073 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -0.571 9.057 -8.857 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -0.552 7.306 -8.926 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.230 7.116 -6.607 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -0.971 8.825 -6.323 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -3.133 7.567 -8.044 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -3.351 8.365 -6.498 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -4.047 9.843 -8.141 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -2.547 10.434 -7.608 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -2.656 9.607 -9.087 1.00 30.06 H new ATOM 541 N GLU A 34 4.056 8.242 -7.573 1.00 10.11 N ATOM 542 CA GLU A 34 5.280 8.661 -6.963 1.00 10.07 C ATOM 543 C GLU A 34 6.518 8.218 -7.662 1.00 9.32 C ATOM 544 O GLU A 34 7.319 9.065 -8.056 1.00 11.61 O ATOM 545 CB GLU A 34 5.313 7.995 -5.576 1.00 14.77 C ATOM 546 CG GLU A 34 4.418 8.664 -4.531 1.00 18.75 C ATOM 547 CD GLU A 34 4.781 10.115 -4.249 1.00 22.28 C ATOM 548 OE1 GLU A 34 5.915 10.317 -3.739 1.00 21.95 O ATOM 549 OE2 GLU A 34 3.967 11.046 -4.489 1.00 25.19 O ATOM 0 H GLU A 34 3.767 7.312 -7.268 1.00 10.11 H new ATOM 0 HA GLU A 34 5.283 9.751 -6.969 1.00 10.07 H new ATOM 0 HB2 GLU A 34 5.012 6.952 -5.680 1.00 14.77 H new ATOM 0 HB3 GLU A 34 6.340 7.996 -5.211 1.00 14.77 H new ATOM 0 HG2 GLU A 34 3.383 8.617 -4.870 1.00 18.75 H new ATOM 0 HG3 GLU A 34 4.475 8.098 -3.601 1.00 18.75 H new ATOM 556 N GLY A 35 6.689 6.913 -7.939 1.00 7.22 N ATOM 557 CA GLY A 35 7.763 6.388 -8.724 1.00 6.29 C ATOM 558 C GLY A 35 8.548 5.285 -8.102 1.00 6.93 C ATOM 559 O GLY A 35 9.593 4.818 -8.552 1.00 7.41 O ATOM 0 H GLY A 35 6.051 6.192 -7.601 1.00 7.22 H new ATOM 0 HA2 GLY A 35 7.355 6.029 -9.669 1.00 6.29 H new ATOM 0 HA3 GLY A 35 8.446 7.204 -8.962 1.00 6.29 H new ATOM 563 N ILE A 36 8.090 4.894 -6.899 1.00 5.86 N ATOM 564 CA ILE A 36 8.626 3.876 -6.050 1.00 6.07 C ATOM 565 C ILE A 36 8.462 2.508 -6.616 1.00 6.36 C ATOM 566 O ILE A 36 7.307 2.246 -6.949 1.00 6.18 O ATOM 567 CB ILE A 36 8.072 3.940 -4.657 1.00 7.47 C ATOM 568 CG1 ILE A 36 8.177 5.401 -4.187 1.00 8.52 C ATOM 569 CG2 ILE A 36 8.882 3.020 -3.728 1.00 7.36 C ATOM 570 CD1 ILE A 36 7.387 5.577 -2.892 1.00 9.49 C ATOM 0 H ILE A 36 7.268 5.333 -6.484 1.00 5.86 H new ATOM 0 HA ILE A 36 9.695 4.081 -5.993 1.00 6.07 H new ATOM 0 HB ILE A 36 7.034 3.607 -4.637 1.00 7.47 H new ATOM 0 HG12 ILE A 36 9.222 5.669 -4.028 1.00 8.52 H new ATOM 0 HG13 ILE A 36 7.790 6.070 -4.955 1.00 8.52 H new ATOM 0 HG21 ILE A 36 8.474 3.072 -2.719 1.00 7.36 H new ATOM 0 HG22 ILE A 36 8.824 1.994 -4.091 1.00 7.36 H new ATOM 0 HG23 ILE A 36 9.923 3.341 -3.715 1.00 7.36 H new ATOM 0 HD11 ILE A 36 7.461 6.612 -2.558 1.00 9.49 H new ATOM 0 HD12 ILE A 36 6.341 5.326 -3.067 1.00 9.49 H new ATOM 0 HD13 ILE A 36 7.795 4.919 -2.125 1.00 9.49 H new ATOM 582 N PRO A 37 9.391 1.614 -6.782 1.00 8.65 N ATOM 583 CA PRO A 37 9.149 0.307 -7.319 1.00 9.18 C ATOM 584 C PRO A 37 8.392 -0.618 -6.429 1.00 9.85 C ATOM 585 O PRO A 37 8.493 -0.340 -5.236 1.00 8.51 O ATOM 586 CB PRO A 37 10.508 -0.276 -7.702 1.00 11.42 C ATOM 587 CG PRO A 37 11.363 0.968 -7.993 1.00 9.27 C ATOM 588 CD PRO A 37 10.799 1.943 -6.947 1.00 8.33 C ATOM 0 HA PRO A 37 8.491 0.415 -8.181 1.00 9.18 H new ATOM 0 HB2 PRO A 37 10.931 -0.873 -6.894 1.00 11.42 H new ATOM 0 HB3 PRO A 37 10.435 -0.926 -8.574 1.00 11.42 H new ATOM 0 HG2 PRO A 37 12.428 0.781 -7.855 1.00 9.27 H new ATOM 0 HG3 PRO A 37 11.233 1.332 -9.012 1.00 9.27 H new ATOM 0 HD2 PRO A 37 11.332 1.846 -6.001 1.00 8.33 H new ATOM 0 HD3 PRO A 37 10.919 2.975 -7.276 1.00 8.33 H new ATOM 596 N PRO A 38 7.689 -1.630 -6.844 1.00 8.71 N ATOM 597 CA PRO A 38 7.032 -2.535 -5.946 1.00 9.08 C ATOM 598 C PRO A 38 8.027 -3.242 -5.092 1.00 9.28 C ATOM 599 O PRO A 38 7.699 -3.422 -3.920 1.00 6.50 O ATOM 600 CB PRO A 38 6.265 -3.517 -6.829 1.00 10.31 C ATOM 601 CG PRO A 38 5.877 -2.667 -8.049 1.00 10.81 C ATOM 602 CD PRO A 38 6.903 -1.523 -8.064 1.00 12.00 C ATOM 0 HA PRO A 38 6.360 -2.011 -5.266 1.00 9.08 H new ATOM 0 HB2 PRO A 38 6.882 -4.370 -7.113 1.00 10.31 H new ATOM 0 HB3 PRO A 38 5.387 -3.914 -6.320 1.00 10.31 H new ATOM 0 HG2 PRO A 38 5.920 -3.250 -8.969 1.00 10.81 H new ATOM 0 HG3 PRO A 38 4.860 -2.286 -7.960 1.00 10.81 H new ATOM 0 HD2 PRO A 38 7.545 -1.594 -8.942 1.00 12.00 H new ATOM 0 HD3 PRO A 38 6.401 -0.557 -8.114 1.00 12.00 H new ATOM 610 N ASP A 39 9.195 -3.655 -5.617 1.00 11.20 N ATOM 611 CA ASP A 39 10.332 -4.177 -4.925 1.00 14.96 C ATOM 612 C ASP A 39 11.054 -3.292 -3.967 1.00 13.99 C ATOM 613 O ASP A 39 11.922 -3.774 -3.241 1.00 13.75 O ATOM 614 CB ASP A 39 11.342 -4.752 -5.933 1.00 24.16 C ATOM 615 CG ASP A 39 10.698 -5.985 -6.551 1.00 31.06 C ATOM 616 OD1 ASP A 39 10.301 -6.993 -5.908 1.00 34.22 O ATOM 617 OD2 ASP A 39 10.760 -6.031 -7.809 1.00 35.55 O ATOM 0 H ASP A 39 9.356 -3.619 -6.624 1.00 11.20 H new ATOM 0 HA ASP A 39 9.884 -4.935 -4.282 1.00 14.96 H new ATOM 0 HB2 ASP A 39 11.583 -4.016 -6.701 1.00 24.16 H new ATOM 0 HB3 ASP A 39 12.277 -5.012 -5.437 1.00 24.16 H new ATOM 622 N GLN A 40 10.778 -1.980 -3.863 1.00 11.60 N ATOM 623 CA GLN A 40 11.376 -1.106 -2.903 1.00 10.76 C ATOM 624 C GLN A 40 10.509 -0.988 -1.697 1.00 8.01 C ATOM 625 O GLN A 40 11.021 -0.889 -0.583 1.00 8.96 O ATOM 626 CB GLN A 40 11.579 0.242 -3.616 1.00 11.14 C ATOM 627 CG GLN A 40 12.463 1.233 -2.856 1.00 14.85 C ATOM 628 CD GLN A 40 13.788 0.617 -2.432 1.00 16.11 C ATOM 629 OE1 GLN A 40 13.980 0.382 -1.240 1.00 20.52 O ATOM 630 NE2 GLN A 40 14.608 0.178 -3.425 1.00 18.16 N ATOM 0 H GLN A 40 10.110 -1.509 -4.473 1.00 11.60 H new ATOM 0 HA GLN A 40 12.333 -1.485 -2.544 1.00 10.76 H new ATOM 0 HB2 GLN A 40 12.020 0.058 -4.596 1.00 11.14 H new ATOM 0 HB3 GLN A 40 10.604 0.700 -3.786 1.00 11.14 H new ATOM 0 HG2 GLN A 40 12.654 2.103 -3.485 1.00 14.85 H new ATOM 0 HG3 GLN A 40 11.931 1.588 -1.973 1.00 14.85 H new ATOM 0 HE21 GLN A 40 14.398 0.404 -4.397 1.00 18.16 H new ATOM 0 HE22 GLN A 40 15.433 -0.377 -3.197 1.00 18.16 H new ATOM 639 N GLN A 41 9.173 -1.066 -1.832 1.00 6.52 N ATOM 640 CA GLN A 41 8.233 -0.817 -0.784 1.00 3.87 C ATOM 641 C GLN A 41 7.548 -2.032 -0.259 1.00 4.79 C ATOM 642 O GLN A 41 7.502 -3.054 -0.942 1.00 6.34 O ATOM 643 CB GLN A 41 7.103 0.087 -1.305 1.00 4.20 C ATOM 644 CG GLN A 41 6.399 -0.534 -2.512 1.00 3.20 C ATOM 645 CD GLN A 41 5.511 0.451 -3.258 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.525 0.932 -2.701 1.00 5.21 O ATOM 647 NE2 GLN A 41 5.839 0.722 -4.550 1.00 7.13 N ATOM 0 H GLN A 41 8.727 -1.315 -2.715 1.00 6.52 H new ATOM 0 HA GLN A 41 8.828 -0.372 0.013 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.378 0.260 -0.509 1.00 4.20 H new ATOM 0 HB3 GLN A 41 7.512 1.059 -1.581 1.00 4.20 H new ATOM 0 HG2 GLN A 41 7.148 -0.930 -3.198 1.00 3.20 H new ATOM 0 HG3 GLN A 41 5.795 -1.378 -2.178 1.00 3.20 H new ATOM 0 HE21 GLN A 41 6.668 0.297 -4.966 1.00 7.13 H new ATOM 0 HE22 GLN A 41 5.256 1.350 -5.103 1.00 7.13 H new ATOM 656 N ARG A 42 7.092 -1.974 1.005 1.00 5.73 N ATOM 657 CA ARG A 42 6.037 -2.853 1.403 1.00 6.97 C ATOM 658 C ARG A 42 5.035 -2.061 2.169 1.00 7.15 C ATOM 659 O ARG A 42 5.371 -0.950 2.576 1.00 7.33 O ATOM 660 CB ARG A 42 6.570 -3.980 2.304 1.00 13.23 C ATOM 661 CG ARG A 42 7.532 -5.009 1.706 1.00 21.27 C ATOM 662 CD ARG A 42 7.485 -6.450 2.218 1.00 26.14 C ATOM 663 NE ARG A 42 8.440 -7.257 1.407 1.00 32.26 N ATOM 664 CZ ARG A 42 9.776 -7.400 1.646 1.00 34.32 C ATOM 665 NH1 ARG A 42 10.357 -7.001 2.816 1.00 35.30 N ATOM 666 NH2 ARG A 42 10.570 -8.261 0.945 1.00 36.39 N ATOM 0 H ARG A 42 7.438 -1.343 1.728 1.00 5.73 H new ATOM 0 HA ARG A 42 5.592 -3.301 0.514 1.00 6.97 H new ATOM 0 HB2 ARG A 42 7.070 -3.515 3.153 1.00 13.23 H new ATOM 0 HB3 ARG A 42 5.710 -4.522 2.698 1.00 13.23 H new ATOM 0 HG2 ARG A 42 7.359 -5.036 0.630 1.00 21.27 H new ATOM 0 HG3 ARG A 42 8.546 -4.639 1.857 1.00 21.27 H new ATOM 0 HD2 ARG A 42 7.754 -6.489 3.274 1.00 26.14 H new ATOM 0 HD3 ARG A 42 6.476 -6.853 2.131 1.00 26.14 H new ATOM 0 HE ARG A 42 8.060 -7.748 0.598 1.00 32.26 H new ATOM 0 HH11 ARG A 42 9.788 -6.579 3.550 1.00 35.30 H new ATOM 0 HH12 ARG A 42 11.360 -7.125 2.956 1.00 35.30 H new ATOM 0 HH21 ARG A 42 10.169 -8.835 0.203 1.00 36.39 H new ATOM 0 HH22 ARG A 42 11.564 -8.330 1.163 1.00 36.39 H new ATOM 680 N LEU A 43 3.800 -2.542 2.399 1.00 4.65 N ATOM 681 CA LEU A 43 2.666 -1.915 3.004 1.00 3.51 C ATOM 682 C LEU A 43 2.404 -2.625 4.287 1.00 5.56 C ATOM 683 O LEU A 43 2.501 -3.845 4.409 1.00 4.19 O ATOM 684 CB LEU A 43 1.366 -2.092 2.201 1.00 3.74 C ATOM 685 CG LEU A 43 1.394 -1.554 0.761 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.218 -1.912 -0.164 1.00 6.41 C ATOM 687 CD2 LEU A 43 1.590 -0.030 0.690 1.00 9.55 C ATOM 0 H LEU A 43 3.572 -3.497 2.122 1.00 4.65 H new ATOM 0 HA LEU A 43 2.901 -0.854 3.090 1.00 3.51 H new ATOM 0 HB2 LEU A 43 1.123 -3.154 2.168 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.558 -1.596 2.739 1.00 3.74 H new ATOM 0 HG LEU A 43 2.260 -2.094 0.379 1.00 6.32 H new ATOM 0 HD11 LEU A 43 0.377 -1.463 -1.145 1.00 6.41 H new ATOM 0 HD12 LEU A 43 0.153 -2.995 -0.267 1.00 6.41 H new ATOM 0 HD13 LEU A 43 -0.710 -1.532 0.263 1.00 6.41 H new ATOM 0 HD21 LEU A 43 1.601 0.287 -0.353 1.00 9.55 H new ATOM 0 HD22 LEU A 43 0.772 0.467 1.212 1.00 9.55 H new ATOM 0 HD23 LEU A 43 2.536 0.237 1.160 1.00 9.55 H new ATOM 699 N ILE A 44 2.124 -1.828 5.334 1.00 4.58 N ATOM 700 CA ILE A 44 1.851 -2.316 6.650 1.00 5.55 C ATOM 701 C ILE A 44 0.442 -1.951 6.970 1.00 5.46 C ATOM 702 O ILE A 44 0.060 -0.786 6.865 1.00 6.04 O ATOM 703 CB ILE A 44 2.750 -1.729 7.698 1.00 6.80 C ATOM 704 CG1 ILE A 44 4.198 -1.485 7.242 1.00 10.31 C ATOM 705 CG2 ILE A 44 2.623 -2.663 8.913 1.00 7.39 C ATOM 706 CD1 ILE A 44 4.971 -0.741 8.329 1.00 13.90 C ATOM 0 H ILE A 44 2.086 -0.811 5.262 1.00 4.58 H new ATOM 0 HA ILE A 44 2.022 -3.392 6.658 1.00 5.55 H new ATOM 0 HB ILE A 44 2.436 -0.715 7.945 1.00 6.80 H new ATOM 0 HG12 ILE A 44 4.684 -2.436 7.025 1.00 10.31 H new ATOM 0 HG13 ILE A 44 4.204 -0.906 6.319 1.00 10.31 H new ATOM 0 HG21 ILE A 44 3.255 -2.296 9.722 1.00 7.39 H new ATOM 0 HG22 ILE A 44 1.585 -2.688 9.246 1.00 7.39 H new ATOM 0 HG23 ILE A 44 2.939 -3.668 8.634 1.00 7.39 H new ATOM 0 HD11 ILE A 44 5.995 -0.573 7.997 1.00 13.90 H new ATOM 0 HD12 ILE A 44 4.491 0.218 8.525 1.00 13.90 H new ATOM 0 HD13 ILE A 44 4.979 -1.336 9.242 1.00 13.90 H new ATOM 718 N PHE A 45 -0.435 -2.915 7.299 1.00 6.75 N ATOM 719 CA PHE A 45 -1.805 -2.622 7.589 1.00 4.70 C ATOM 720 C PHE A 45 -1.920 -2.959 9.036 1.00 6.34 C ATOM 721 O PHE A 45 -1.819 -4.117 9.440 1.00 5.45 O ATOM 722 CB PHE A 45 -2.690 -3.453 6.645 1.00 5.51 C ATOM 723 CG PHE A 45 -4.128 -3.097 6.804 1.00 5.98 C ATOM 724 CD1 PHE A 45 -4.696 -1.869 7.051 1.00 5.87 C ATOM 725 CD2 PHE A 45 -5.041 -4.116 6.670 1.00 6.86 C ATOM 726 CE1 PHE A 45 -6.041 -1.739 7.305 1.00 6.64 C ATOM 727 CE2 PHE A 45 -6.395 -4.030 6.893 1.00 6.68 C ATOM 728 CZ PHE A 45 -6.899 -2.813 7.286 1.00 6.84 C ATOM 0 H PHE A 45 -0.194 -3.904 7.365 1.00 6.75 H new ATOM 0 HA PHE A 45 -2.128 -1.594 7.425 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -2.383 -3.286 5.613 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -2.550 -4.514 6.851 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -4.072 -0.988 7.045 1.00 5.87 H new ATOM 0 HD2 PHE A 45 -4.658 -5.077 6.360 1.00 6.86 H new ATOM 0 HE1 PHE A 45 -6.437 -0.759 7.527 1.00 6.64 H new ATOM 0 HE2 PHE A 45 -7.039 -4.887 6.764 1.00 6.68 H new ATOM 0 HZ PHE A 45 -7.935 -2.704 7.571 1.00 6.84 H new ATOM 738 N ALA A 46 -2.104 -1.964 9.921 1.00 6.53 N ATOM 739 CA ALA A 46 -1.937 -2.045 11.339 1.00 7.15 C ATOM 740 C ALA A 46 -0.611 -2.554 11.788 1.00 9.00 C ATOM 741 O ALA A 46 0.243 -1.723 12.092 1.00 11.15 O ATOM 742 CB ALA A 46 -3.089 -2.819 12.002 1.00 8.99 C ATOM 0 H ALA A 46 -2.391 -1.032 9.621 1.00 6.53 H new ATOM 0 HA ALA A 46 -1.969 -1.010 11.679 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -2.927 -2.860 13.079 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -4.033 -2.314 11.795 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -3.124 -3.832 11.602 1.00 8.99 H new ATOM 748 N GLY A 47 -0.310 -3.863 11.715 1.00 9.35 N ATOM 749 CA GLY A 47 1.019 -4.340 11.934 1.00 11.68 C ATOM 750 C GLY A 47 1.475 -5.459 11.062 1.00 11.14 C ATOM 751 O GLY A 47 2.538 -6.030 11.302 1.00 13.93 O ATOM 0 H GLY A 47 -0.990 -4.593 11.503 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.707 -3.505 11.805 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.099 -4.662 12.972 1.00 11.68 H new ATOM 755 N LYS A 48 0.667 -5.781 10.036 1.00 10.47 N ATOM 756 CA LYS A 48 0.937 -6.855 9.131 1.00 8.82 C ATOM 757 C LYS A 48 1.344 -6.271 7.822 1.00 7.68 C ATOM 758 O LYS A 48 0.624 -5.569 7.114 1.00 6.47 O ATOM 759 CB LYS A 48 -0.361 -7.645 8.898 1.00 9.74 C ATOM 760 CG LYS A 48 -0.211 -8.880 8.008 1.00 14.14 C ATOM 761 CD LYS A 48 -1.398 -9.845 7.974 1.00 16.32 C ATOM 762 CE LYS A 48 -1.508 -10.807 9.159 1.00 20.04 C ATOM 763 NZ LYS A 48 -2.551 -11.856 9.124 1.00 23.92 N ATOM 0 H LYS A 48 -0.198 -5.281 9.830 1.00 10.47 H new ATOM 0 HA LYS A 48 1.716 -7.500 9.538 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -0.758 -7.957 9.864 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -1.099 -6.980 8.450 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -0.014 -8.545 6.990 1.00 14.14 H new ATOM 0 HG3 LYS A 48 0.669 -9.433 8.337 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -2.316 -9.260 7.919 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -1.338 -10.432 7.058 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -0.544 -11.302 9.274 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -1.669 -10.210 10.057 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -2.500 -12.426 9.993 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -3.489 -11.411 9.056 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -2.399 -12.470 8.298 1.00 23.92 H new ATOM 777 N GLN A 49 2.550 -6.740 7.455 1.00 8.89 N ATOM 778 CA GLN A 49 3.128 -6.453 6.179 1.00 7.18 C ATOM 779 C GLN A 49 2.605 -7.361 5.120 1.00 8.23 C ATOM 780 O GLN A 49 2.630 -8.585 5.229 1.00 9.70 O ATOM 781 CB GLN A 49 4.658 -6.417 6.338 1.00 11.67 C ATOM 782 CG GLN A 49 5.111 -5.465 7.446 1.00 15.82 C ATOM 783 CD GLN A 49 6.558 -5.059 7.208 1.00 20.21 C ATOM 784 OE1 GLN A 49 7.365 -5.723 6.558 1.00 23.23 O ATOM 785 NE2 GLN A 49 6.945 -3.849 7.695 1.00 20.67 N ATOM 0 H GLN A 49 3.132 -7.327 8.052 1.00 8.89 H new ATOM 0 HA GLN A 49 2.829 -5.468 5.822 1.00 7.18 H new ATOM 0 HB2 GLN A 49 5.021 -7.421 6.556 1.00 11.67 H new ATOM 0 HB3 GLN A 49 5.111 -6.112 5.394 1.00 11.67 H new ATOM 0 HG2 GLN A 49 4.473 -4.582 7.464 1.00 15.82 H new ATOM 0 HG3 GLN A 49 5.013 -5.949 8.418 1.00 15.82 H new ATOM 0 HE21 GLN A 49 6.290 -3.284 8.236 1.00 20.67 H new ATOM 0 HE22 GLN A 49 7.890 -3.507 7.519 1.00 20.67 H new ATOM 794 N LEU A 50 2.005 -6.722 4.100 1.00 6.51 N ATOM 795 CA LEU A 50 1.187 -7.444 3.176 1.00 7.41 C ATOM 796 C LEU A 50 2.018 -8.020 2.081 1.00 8.27 C ATOM 797 O LEU A 50 3.099 -7.467 1.883 1.00 8.34 O ATOM 798 CB LEU A 50 0.150 -6.540 2.490 1.00 7.13 C ATOM 799 CG LEU A 50 -0.682 -5.698 3.472 1.00 7.53 C ATOM 800 CD1 LEU A 50 -1.754 -4.931 2.681 1.00 9.11 C ATOM 801 CD2 LEU A 50 -1.228 -6.627 4.570 1.00 8.14 C ATOM 0 H LEU A 50 2.084 -5.722 3.916 1.00 6.51 H new ATOM 0 HA LEU A 50 0.689 -8.217 3.761 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.664 -5.873 1.798 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -0.522 -7.159 1.896 1.00 7.13 H new ATOM 0 HG LEU A 50 -0.088 -4.940 3.982 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -2.351 -4.330 3.366 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -1.272 -4.279 1.952 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -2.400 -5.639 2.163 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -1.821 -6.046 5.276 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -1.853 -7.397 4.118 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -0.397 -7.097 5.095 1.00 8.14 H new ATOM 813 N GLU A 51 1.640 -9.090 1.359 1.00 9.43 N ATOM 814 CA GLU A 51 2.422 -9.785 0.384 1.00 11.90 C ATOM 815 C GLU A 51 1.909 -9.542 -0.993 1.00 11.49 C ATOM 816 O GLU A 51 0.702 -9.513 -1.232 1.00 9.88 O ATOM 817 CB GLU A 51 2.567 -11.273 0.748 1.00 16.56 C ATOM 818 CG GLU A 51 3.033 -11.629 2.162 1.00 26.06 C ATOM 819 CD GLU A 51 3.255 -13.135 2.190 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.239 -13.880 2.150 1.00 32.13 O ATOM 821 OE2 GLU A 51 4.398 -13.609 2.427 1.00 33.44 O ATOM 0 H GLU A 51 0.713 -9.501 1.467 1.00 9.43 H new ATOM 0 HA GLU A 51 3.434 -9.381 0.392 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.601 -11.751 0.585 1.00 16.56 H new ATOM 0 HB3 GLU A 51 3.268 -11.721 0.044 1.00 16.56 H new ATOM 0 HG2 GLU A 51 3.952 -11.099 2.410 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.286 -11.335 2.900 1.00 26.06 H new ATOM 828 N ASP A 52 2.798 -9.413 -1.993 1.00 12.71 N ATOM 829 CA ASP A 52 2.593 -8.865 -3.298 1.00 16.56 C ATOM 830 C ASP A 52 1.542 -9.531 -4.117 1.00 15.83 C ATOM 831 O ASP A 52 0.678 -8.918 -4.744 1.00 17.21 O ATOM 832 CB ASP A 52 3.931 -8.816 -4.056 1.00 21.05 C ATOM 833 CG ASP A 52 5.013 -7.925 -3.463 1.00 25.12 C ATOM 834 OD1 ASP A 52 5.581 -8.361 -2.426 1.00 25.82 O ATOM 835 OD2 ASP A 52 5.374 -6.862 -4.034 1.00 28.37 O ATOM 0 H ASP A 52 3.761 -9.726 -1.872 1.00 12.71 H new ATOM 0 HA ASP A 52 2.206 -7.859 -3.134 1.00 16.56 H new ATOM 0 HB2 ASP A 52 4.323 -9.831 -4.123 1.00 21.05 H new ATOM 0 HB3 ASP A 52 3.734 -8.482 -5.075 1.00 21.05 H new ATOM 840 N GLY A 53 1.635 -10.872 -4.161 1.00 15.00 N ATOM 841 CA GLY A 53 0.715 -11.670 -4.912 1.00 11.77 C ATOM 842 C GLY A 53 -0.654 -11.872 -4.360 1.00 11.10 C ATOM 843 O GLY A 53 -1.498 -12.458 -5.036 1.00 11.25 O ATOM 0 H GLY A 53 2.353 -11.407 -3.673 1.00 15.00 H new ATOM 0 HA2 GLY A 53 0.613 -11.220 -5.900 1.00 11.77 H new ATOM 0 HA3 GLY A 53 1.165 -12.652 -5.054 1.00 11.77 H new ATOM 847 N ARG A 54 -0.944 -11.362 -3.149 1.00 8.53 N ATOM 848 CA ARG A 54 -2.215 -11.540 -2.519 1.00 9.05 C ATOM 849 C ARG A 54 -3.072 -10.341 -2.737 1.00 8.96 C ATOM 850 O ARG A 54 -2.652 -9.304 -3.246 1.00 11.60 O ATOM 851 CB ARG A 54 -2.143 -11.787 -1.003 1.00 7.97 C ATOM 852 CG ARG A 54 -1.107 -12.842 -0.610 1.00 9.62 C ATOM 853 CD ARG A 54 -1.295 -13.688 0.651 1.00 12.20 C ATOM 854 NE ARG A 54 -0.119 -14.590 0.805 1.00 18.23 N ATOM 855 CZ ARG A 54 0.042 -15.792 0.179 1.00 22.08 C ATOM 856 NH1 ARG A 54 -0.989 -16.521 -0.339 1.00 23.38 N ATOM 857 NH2 ARG A 54 1.278 -16.370 0.134 1.00 25.50 N ATOM 0 H ARG A 54 -0.283 -10.816 -2.597 1.00 8.53 H new ATOM 0 HA ARG A 54 -2.634 -12.433 -2.983 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -1.905 -10.850 -0.500 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -3.124 -12.101 -0.646 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -1.017 -13.532 -1.449 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -0.149 -12.331 -0.514 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -1.394 -13.045 1.525 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -2.212 -14.273 0.580 1.00 12.20 H new ATOM 0 HE ARG A 54 0.627 -14.284 1.430 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -1.945 -16.173 -0.269 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -0.803 -17.414 -0.796 1.00 23.38 H new ATOM 0 HH21 ARG A 54 2.075 -15.904 0.567 1.00 25.50 H new ATOM 0 HH22 ARG A 54 1.404 -17.268 -0.332 1.00 25.50 H new ATOM 871 N THR A 55 -4.365 -10.437 -2.379 1.00 9.05 N ATOM 872 CA THR A 55 -5.385 -9.482 -2.684 1.00 9.03 C ATOM 873 C THR A 55 -5.790 -8.680 -1.495 1.00 8.15 C ATOM 874 O THR A 55 -5.717 -9.168 -0.369 1.00 5.91 O ATOM 875 CB THR A 55 -6.672 -9.959 -3.287 1.00 11.15 C ATOM 876 OG1 THR A 55 -7.374 -10.883 -2.469 1.00 11.95 O ATOM 877 CG2 THR A 55 -6.392 -10.772 -4.562 1.00 11.71 C ATOM 0 H THR A 55 -4.719 -11.230 -1.844 1.00 9.05 H new ATOM 0 HA THR A 55 -4.858 -8.917 -3.453 1.00 9.03 H new ATOM 0 HB THR A 55 -7.250 -9.048 -3.445 1.00 11.15 H new ATOM 0 HG1 THR A 55 -6.834 -11.692 -2.352 1.00 11.95 H new ATOM 0 HG21 THR A 55 -7.335 -11.113 -4.991 1.00 11.71 H new ATOM 0 HG22 THR A 55 -5.870 -10.146 -5.285 1.00 11.71 H new ATOM 0 HG23 THR A 55 -5.773 -11.634 -4.315 1.00 11.71 H new ATOM 885 N LEU A 56 -6.452 -7.520 -1.659 1.00 6.91 N ATOM 886 CA LEU A 56 -6.967 -6.734 -0.581 1.00 8.29 C ATOM 887 C LEU A 56 -8.028 -7.403 0.223 1.00 8.05 C ATOM 888 O LEU A 56 -8.236 -7.122 1.402 1.00 10.17 O ATOM 889 CB LEU A 56 -7.342 -5.345 -1.122 1.00 6.60 C ATOM 890 CG LEU A 56 -6.226 -4.571 -1.842 1.00 7.73 C ATOM 891 CD1 LEU A 56 -6.710 -4.243 -3.265 1.00 8.64 C ATOM 892 CD2 LEU A 56 -5.825 -3.335 -1.018 1.00 9.85 C ATOM 0 H LEU A 56 -6.635 -7.115 -2.577 1.00 6.91 H new ATOM 0 HA LEU A 56 -6.182 -6.609 0.165 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -8.178 -5.461 -1.812 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -7.697 -4.738 -0.289 1.00 6.60 H new ATOM 0 HG LEU A 56 -5.319 -5.168 -1.934 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -5.933 -3.693 -3.796 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -6.928 -5.169 -3.798 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -7.613 -3.635 -3.211 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.034 -2.793 -1.536 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -6.690 -2.684 -0.895 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -5.467 -3.651 -0.038 1.00 9.85 H new ATOM 904 N SER A 57 -8.748 -8.362 -0.387 1.00 8.92 N ATOM 905 CA SER A 57 -9.808 -9.145 0.168 1.00 9.00 C ATOM 906 C SER A 57 -9.309 -10.230 1.059 1.00 9.44 C ATOM 907 O SER A 57 -9.930 -10.632 2.041 1.00 10.91 O ATOM 908 CB SER A 57 -10.752 -9.811 -0.848 1.00 10.32 C ATOM 909 OG SER A 57 -12.056 -9.792 -0.286 1.00 13.59 O ATOM 0 H SER A 57 -8.569 -8.610 -1.360 1.00 8.92 H new ATOM 0 HA SER A 57 -10.374 -8.394 0.719 1.00 9.00 H new ATOM 0 HB2 SER A 57 -10.735 -9.276 -1.797 1.00 10.32 H new ATOM 0 HB3 SER A 57 -10.436 -10.834 -1.053 1.00 10.32 H new ATOM 0 HG SER A 57 -12.687 -10.209 -0.909 1.00 13.59 H new ATOM 915 N ASP A 58 -8.106 -10.780 0.816 1.00 9.11 N ATOM 916 CA ASP A 58 -7.461 -11.764 1.630 1.00 7.91 C ATOM 917 C ASP A 58 -7.149 -11.225 2.983 1.00 9.12 C ATOM 918 O ASP A 58 -7.252 -11.921 3.992 1.00 8.61 O ATOM 919 CB ASP A 58 -6.190 -12.214 0.889 1.00 8.41 C ATOM 920 CG ASP A 58 -6.438 -12.984 -0.400 1.00 11.50 C ATOM 921 OD1 ASP A 58 -7.193 -13.993 -0.399 1.00 11.70 O ATOM 922 OD2 ASP A 58 -5.698 -12.654 -1.364 1.00 10.05 O ATOM 0 H ASP A 58 -7.550 -10.522 0.001 1.00 9.11 H new ATOM 0 HA ASP A 58 -8.120 -12.617 1.790 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -5.590 -11.333 0.659 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -5.598 -12.837 1.559 1.00 8.41 H new ATOM 927 N TYR A 59 -6.661 -9.973 3.032 1.00 7.97 N ATOM 928 CA TYR A 59 -6.521 -9.278 4.274 1.00 8.45 C ATOM 929 C TYR A 59 -7.664 -8.470 4.783 1.00 10.98 C ATOM 930 O TYR A 59 -7.491 -7.748 5.764 1.00 12.95 O ATOM 931 CB TYR A 59 -5.339 -8.304 4.131 1.00 7.94 C ATOM 932 CG TYR A 59 -4.153 -8.977 3.530 1.00 6.91 C ATOM 933 CD1 TYR A 59 -3.663 -10.084 4.182 1.00 6.98 C ATOM 934 CD2 TYR A 59 -3.585 -8.541 2.356 1.00 4.59 C ATOM 935 CE1 TYR A 59 -2.465 -10.611 3.763 1.00 6.52 C ATOM 936 CE2 TYR A 59 -2.444 -9.116 1.847 1.00 5.39 C ATOM 937 CZ TYR A 59 -1.883 -10.098 2.628 1.00 6.76 C ATOM 938 OH TYR A 59 -0.635 -10.619 2.224 1.00 7.63 O ATOM 0 H TYR A 59 -6.364 -9.442 2.213 1.00 7.97 H new ATOM 0 HA TYR A 59 -6.408 -10.084 4.999 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -5.634 -7.459 3.509 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -5.075 -7.903 5.109 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -4.206 -10.528 5.003 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -4.047 -7.726 1.819 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -1.991 -11.410 4.313 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -2.019 -8.817 0.900 1.00 5.39 H new ATOM 0 HH TYR A 59 -0.717 -11.006 1.328 1.00 7.63 H new ATOM 948 N ASN A 60 -8.828 -8.519 4.110 1.00 12.38 N ATOM 949 CA ASN A 60 -10.056 -7.862 4.433 1.00 13.94 C ATOM 950 C ASN A 60 -9.880 -6.390 4.577 1.00 14.16 C ATOM 951 O ASN A 60 -10.302 -5.801 5.571 1.00 14.26 O ATOM 952 CB ASN A 60 -10.758 -8.603 5.583 1.00 19.23 C ATOM 953 CG ASN A 60 -11.348 -9.929 5.123 1.00 22.65 C ATOM 954 OD1 ASN A 60 -12.405 -9.877 4.496 1.00 25.45 O ATOM 955 ND2 ASN A 60 -10.699 -11.038 5.567 1.00 24.09 N ATOM 0 H ASN A 60 -8.914 -9.073 3.258 1.00 12.38 H new ATOM 0 HA ASN A 60 -10.757 -7.925 3.600 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -10.046 -8.782 6.389 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -11.550 -7.975 5.991 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -11.089 -11.963 5.387 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -9.822 -10.945 6.080 1.00 24.09 H new ATOM 962 N ILE A 61 -9.417 -5.729 3.501 1.00 11.08 N ATOM 963 CA ILE A 61 -9.229 -4.312 3.462 1.00 11.78 C ATOM 964 C ILE A 61 -10.455 -3.749 2.828 1.00 13.74 C ATOM 965 O ILE A 61 -10.859 -4.169 1.744 1.00 14.60 O ATOM 966 CB ILE A 61 -8.012 -3.907 2.685 1.00 11.80 C ATOM 967 CG1 ILE A 61 -6.735 -4.554 3.248 1.00 11.56 C ATOM 968 CG2 ILE A 61 -7.872 -2.389 2.480 1.00 13.29 C ATOM 969 CD1 ILE A 61 -5.369 -4.305 2.611 1.00 11.42 C ATOM 0 H ILE A 61 -9.165 -6.196 2.630 1.00 11.08 H new ATOM 0 HA ILE A 61 -9.072 -3.934 4.472 1.00 11.78 H new ATOM 0 HB ILE A 61 -8.159 -4.303 1.680 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -6.659 -4.249 4.292 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -6.896 -5.632 3.242 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.967 -2.181 1.909 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.739 -2.014 1.935 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -7.811 -1.895 3.450 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -4.605 -4.854 3.162 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -5.384 -4.643 1.575 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -5.142 -3.239 2.641 1.00 11.42 H new ATOM 981 N GLN A 62 -11.150 -2.835 3.527 1.00 13.97 N ATOM 982 CA GLN A 62 -12.283 -2.183 2.948 1.00 15.52 C ATOM 983 C GLN A 62 -11.960 -0.800 2.496 1.00 13.94 C ATOM 984 O GLN A 62 -10.842 -0.296 2.590 1.00 12.15 O ATOM 985 CB GLN A 62 -13.550 -2.290 3.813 1.00 19.53 C ATOM 986 CG GLN A 62 -13.341 -1.770 5.237 1.00 26.38 C ATOM 987 CD GLN A 62 -14.441 -2.157 6.215 1.00 30.61 C ATOM 988 OE1 GLN A 62 -14.916 -3.290 6.159 1.00 33.23 O ATOM 989 NE2 GLN A 62 -14.770 -1.150 7.067 1.00 32.71 N ATOM 0 H GLN A 62 -10.932 -2.550 4.482 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.536 -2.732 2.041 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -14.356 -1.728 3.340 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -13.869 -3.331 3.854 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -12.389 -2.146 5.612 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -13.265 -0.683 5.206 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -14.292 -0.251 7.003 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -15.495 -1.293 7.770 1.00 32.71 H new ATOM 998 N LYS A 63 -12.948 -0.018 2.027 1.00 11.73 N ATOM 999 CA LYS A 63 -12.814 1.371 1.715 1.00 11.97 C ATOM 1000 C LYS A 63 -12.320 2.242 2.819 1.00 10.41 C ATOM 1001 O LYS A 63 -12.488 1.894 3.987 1.00 9.59 O ATOM 1002 CB LYS A 63 -14.156 2.000 1.303 1.00 13.73 C ATOM 1003 CG LYS A 63 -15.197 2.070 2.422 1.00 16.98 C ATOM 1004 CD LYS A 63 -16.626 2.201 1.890 1.00 20.19 C ATOM 1005 CE LYS A 63 -16.944 3.649 1.510 1.00 23.42 C ATOM 1006 NZ LYS A 63 -17.920 3.685 0.397 1.00 25.97 N ATOM 0 H LYS A 63 -13.889 -0.373 1.857 1.00 11.73 H new ATOM 0 HA LYS A 63 -12.077 1.346 0.912 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -13.971 3.009 0.933 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -14.571 1.427 0.474 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -15.123 1.174 3.038 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -14.974 2.920 3.068 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -16.753 1.557 1.020 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -17.332 1.857 2.646 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -17.347 4.179 2.373 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -16.029 4.165 1.218 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -18.127 4.673 0.149 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -17.521 3.197 -0.430 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -18.798 3.210 0.690 1.00 25.97 H new ATOM 1020 N GLU A 64 -11.592 3.347 2.580 1.00 10.04 N ATOM 1021 CA GLU A 64 -11.265 4.278 3.616 1.00 10.94 C ATOM 1022 C GLU A 64 -10.340 3.721 4.643 1.00 9.74 C ATOM 1023 O GLU A 64 -10.462 4.012 5.831 1.00 9.42 O ATOM 1024 CB GLU A 64 -12.489 5.010 4.193 1.00 18.31 C ATOM 1025 CG GLU A 64 -13.230 5.701 3.047 1.00 24.16 C ATOM 1026 CD GLU A 64 -14.395 6.580 3.479 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -15.480 6.003 3.755 1.00 31.72 O ATOM 1028 OE2 GLU A 64 -14.151 7.766 3.828 1.00 32.61 O ATOM 0 H GLU A 64 -11.227 3.598 1.661 1.00 10.04 H new ATOM 0 HA GLU A 64 -10.687 5.064 3.129 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -13.148 4.304 4.698 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -12.176 5.742 4.937 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -12.520 6.311 2.489 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -13.602 4.939 2.362 1.00 24.16 H new ATOM 1035 N SER A 65 -9.494 2.804 4.140 1.00 6.85 N ATOM 1036 CA SER A 65 -8.539 2.152 4.982 1.00 6.90 C ATOM 1037 C SER A 65 -7.210 2.826 5.001 1.00 4.72 C ATOM 1038 O SER A 65 -6.676 3.100 3.928 1.00 3.91 O ATOM 1039 CB SER A 65 -8.278 0.656 4.737 1.00 7.28 C ATOM 1040 OG SER A 65 -9.507 -0.055 4.752 1.00 10.56 O ATOM 0 H SER A 65 -9.470 2.516 3.162 1.00 6.85 H new ATOM 0 HA SER A 65 -9.052 2.236 5.940 1.00 6.90 H new ATOM 0 HB2 SER A 65 -7.778 0.517 3.778 1.00 7.28 H new ATOM 0 HB3 SER A 65 -7.611 0.263 5.504 1.00 7.28 H new ATOM 0 HG SER A 65 -9.979 0.090 3.905 1.00 10.56 H new ATOM 1046 N THR A 66 -6.545 3.103 6.137 1.00 4.48 N ATOM 1047 CA THR A 66 -5.268 3.746 6.147 1.00 3.80 C ATOM 1048 C THR A 66 -4.218 2.690 6.104 1.00 4.60 C ATOM 1049 O THR A 66 -4.236 1.752 6.900 1.00 5.33 O ATOM 1050 CB THR A 66 -5.037 4.588 7.367 1.00 2.85 C ATOM 1051 OG1 THR A 66 -6.112 5.514 7.417 1.00 2.15 O ATOM 1052 CG2 THR A 66 -3.708 5.330 7.149 1.00 3.40 C ATOM 0 H THR A 66 -6.901 2.876 7.066 1.00 4.48 H new ATOM 0 HA THR A 66 -5.230 4.410 5.283 1.00 3.80 H new ATOM 0 HB THR A 66 -4.990 4.012 8.291 1.00 2.85 H new ATOM 0 HG1 THR A 66 -6.010 6.092 8.202 1.00 2.15 H new ATOM 0 HG21 THR A 66 -3.496 5.958 8.014 1.00 3.40 H new ATOM 0 HG22 THR A 66 -2.904 4.606 7.021 1.00 3.40 H new ATOM 0 HG23 THR A 66 -3.781 5.953 6.257 1.00 3.40 H new ATOM 1060 N LEU A 67 -3.333 2.805 5.098 1.00 4.17 N ATOM 1061 CA LEU A 67 -2.221 1.940 4.854 1.00 3.85 C ATOM 1062 C LEU A 67 -0.922 2.614 5.136 1.00 3.80 C ATOM 1063 O LEU A 67 -0.845 3.826 4.943 1.00 5.54 O ATOM 1064 CB LEU A 67 -2.130 1.163 3.530 1.00 7.18 C ATOM 1065 CG LEU A 67 -2.906 -0.164 3.484 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -4.410 0.099 3.670 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -2.595 -0.773 2.107 1.00 8.12 C ATOM 0 H LEU A 67 -3.400 3.554 4.409 1.00 4.17 H new ATOM 0 HA LEU A 67 -2.440 1.149 5.572 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -2.494 1.804 2.727 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -1.080 0.957 3.322 1.00 7.18 H new ATOM 0 HG LEU A 67 -2.616 -0.847 4.282 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -4.952 -0.846 3.636 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -4.579 0.580 4.634 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -4.767 0.750 2.872 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -3.117 -1.724 2.004 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -2.926 -0.091 1.324 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -1.521 -0.936 2.016 1.00 8.12 H new ATOM 1079 N HIS A 68 0.099 1.977 5.738 1.00 2.94 N ATOM 1080 CA HIS A 68 1.368 2.611 5.920 1.00 4.17 C ATOM 1081 C HIS A 68 2.409 2.264 4.912 1.00 5.32 C ATOM 1082 O HIS A 68 2.546 1.090 4.569 1.00 7.70 O ATOM 1083 CB HIS A 68 1.826 2.473 7.382 1.00 5.57 C ATOM 1084 CG HIS A 68 0.779 2.619 8.446 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -0.323 1.805 8.613 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.558 3.716 9.220 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -1.181 2.472 9.431 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.671 3.619 9.840 1.00 16.30 N ATOM 0 H HIS A 68 0.046 1.024 6.098 1.00 2.94 H new ATOM 0 HA HIS A 68 1.217 3.671 5.717 1.00 4.17 H new ATOM 0 HB2 HIS A 68 2.292 1.495 7.499 1.00 5.57 H new ATOM 0 HB3 HIS A 68 2.600 3.219 7.565 1.00 5.57 H new ATOM 0 HD1 HIS A 68 -0.466 0.882 8.203 1.00 13.74 H new ATOM 0 HD2 HIS A 68 1.244 4.542 9.333 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -2.159 2.108 9.711 1.00 14.75 H new ATOM 1096 N LEU A 69 3.147 3.266 4.402 1.00 5.29 N ATOM 1097 CA LEU A 69 4.145 3.047 3.402 1.00 3.97 C ATOM 1098 C LEU A 69 5.493 2.967 4.030 1.00 5.07 C ATOM 1099 O LEU A 69 5.940 3.827 4.788 1.00 4.34 O ATOM 1100 CB LEU A 69 4.315 4.079 2.274 1.00 6.08 C ATOM 1101 CG LEU A 69 5.017 3.634 0.980 1.00 7.37 C ATOM 1102 CD1 LEU A 69 4.343 2.476 0.224 1.00 9.96 C ATOM 1103 CD2 LEU A 69 5.398 4.863 0.137 1.00 6.87 C ATOM 0 H LEU A 69 3.050 4.241 4.687 1.00 5.29 H new ATOM 0 HA LEU A 69 3.768 2.133 2.942 1.00 3.97 H new ATOM 0 HB2 LEU A 69 3.324 4.445 2.006 1.00 6.08 H new ATOM 0 HB3 LEU A 69 4.869 4.926 2.679 1.00 6.08 H new ATOM 0 HG LEU A 69 5.951 3.150 1.266 1.00 7.37 H new ATOM 0 HD11 LEU A 69 4.919 2.242 -0.672 1.00 9.96 H new ATOM 0 HD12 LEU A 69 4.300 1.597 0.868 1.00 9.96 H new ATOM 0 HD13 LEU A 69 3.332 2.767 -0.060 1.00 9.96 H new ATOM 0 HD21 LEU A 69 5.895 4.537 -0.777 1.00 6.87 H new ATOM 0 HD22 LEU A 69 4.498 5.422 -0.118 1.00 6.87 H new ATOM 0 HD23 LEU A 69 6.072 5.501 0.708 1.00 6.87 H new ATOM 1115 N VAL A 70 6.199 1.857 3.747 1.00 4.29 N ATOM 1116 CA VAL A 70 7.540 1.654 4.198 1.00 6.26 C ATOM 1117 C VAL A 70 8.391 1.165 3.077 1.00 9.22 C ATOM 1118 O VAL A 70 7.869 0.531 2.161 1.00 9.36 O ATOM 1119 CB VAL A 70 7.795 0.722 5.345 1.00 8.69 C ATOM 1120 CG1 VAL A 70 7.338 1.428 6.633 1.00 9.76 C ATOM 1121 CG2 VAL A 70 7.173 -0.673 5.161 1.00 8.54 C ATOM 0 H VAL A 70 5.830 1.084 3.193 1.00 4.29 H new ATOM 0 HA VAL A 70 7.783 2.649 4.571 1.00 6.26 H new ATOM 0 HB VAL A 70 8.862 0.509 5.403 1.00 8.69 H new ATOM 0 HG11 VAL A 70 7.511 0.774 7.488 1.00 9.76 H new ATOM 0 HG12 VAL A 70 7.903 2.351 6.762 1.00 9.76 H new ATOM 0 HG13 VAL A 70 6.275 1.660 6.563 1.00 9.76 H new ATOM 0 HG21 VAL A 70 7.400 -1.290 6.030 1.00 8.54 H new ATOM 0 HG22 VAL A 70 6.092 -0.578 5.055 1.00 8.54 H new ATOM 0 HG23 VAL A 70 7.586 -1.140 4.267 1.00 8.54 H new ATOM 1131 N LEU A 71 9.692 1.504 3.042 1.00 12.71 N ATOM 1132 CA LEU A 71 10.552 1.269 1.924 1.00 16.06 C ATOM 1133 C LEU A 71 11.783 0.660 2.503 1.00 18.09 C ATOM 1134 O LEU A 71 12.139 0.945 3.645 1.00 19.26 O ATOM 1135 CB LEU A 71 11.028 2.475 1.098 1.00 17.10 C ATOM 1136 CG LEU A 71 10.051 3.198 0.155 1.00 19.37 C ATOM 1137 CD1 LEU A 71 8.800 3.812 0.806 1.00 19.57 C ATOM 1138 CD2 LEU A 71 10.772 4.322 -0.608 1.00 17.51 C ATOM 0 H LEU A 71 10.163 1.960 3.823 1.00 12.71 H new ATOM 0 HA LEU A 71 9.963 0.674 1.226 1.00 16.06 H new ATOM 0 HB2 LEU A 71 11.410 3.217 1.799 1.00 17.10 H new ATOM 0 HB3 LEU A 71 11.873 2.141 0.495 1.00 17.10 H new ATOM 0 HG LEU A 71 9.699 2.400 -0.498 1.00 19.37 H new ATOM 0 HD11 LEU A 71 8.190 4.293 0.041 1.00 19.57 H new ATOM 0 HD12 LEU A 71 8.220 3.027 1.292 1.00 19.57 H new ATOM 0 HD13 LEU A 71 9.102 4.552 1.547 1.00 19.57 H new ATOM 0 HD21 LEU A 71 10.066 4.823 -1.270 1.00 17.51 H new ATOM 0 HD22 LEU A 71 11.177 5.043 0.103 1.00 17.51 H new ATOM 0 HD23 LEU A 71 11.585 3.898 -1.198 1.00 17.51 H new ATOM 1150 N ARG A 72 12.482 -0.154 1.693 1.00 21.47 N ATOM 1151 CA ARG A 72 13.455 -1.113 2.116 1.00 25.83 C ATOM 1152 C ARG A 72 14.824 -0.527 2.163 1.00 27.74 C ATOM 1153 O ARG A 72 15.290 -0.147 3.236 1.00 30.65 O ATOM 1154 CB ARG A 72 13.387 -2.412 1.295 1.00 28.49 C ATOM 1155 CG ARG A 72 12.191 -3.334 1.544 1.00 31.79 C ATOM 1156 CD ARG A 72 11.911 -4.277 0.373 1.00 34.05 C ATOM 1157 NE ARG A 72 12.953 -5.320 0.155 1.00 35.08 N ATOM 1158 CZ ARG A 72 12.876 -6.278 -0.815 1.00 34.67 C ATOM 1159 NH1 ARG A 72 11.821 -6.494 -1.652 1.00 35.02 N ATOM 1160 NH2 ARG A 72 13.967 -7.088 -0.950 1.00 34.97 N ATOM 0 H ARG A 72 12.360 -0.142 0.680 1.00 21.47 H new ATOM 0 HA ARG A 72 13.206 -1.394 3.139 1.00 25.83 H new ATOM 0 HB2 ARG A 72 13.393 -2.145 0.238 1.00 28.49 H new ATOM 0 HB3 ARG A 72 14.297 -2.980 1.486 1.00 28.49 H new ATOM 0 HG2 ARG A 72 12.374 -3.923 2.442 1.00 31.79 H new ATOM 0 HG3 ARG A 72 11.305 -2.728 1.735 1.00 31.79 H new ATOM 0 HD2 ARG A 72 10.953 -4.769 0.540 1.00 34.05 H new ATOM 0 HD3 ARG A 72 11.811 -3.686 -0.537 1.00 34.05 H new ATOM 0 HE ARG A 72 13.770 -5.318 0.765 1.00 35.08 H new ATOM 0 HH11 ARG A 72 10.988 -5.909 -1.584 1.00 35.02 H new ATOM 0 HH12 ARG A 72 11.865 -7.240 -2.346 1.00 35.02 H new ATOM 0 HH21 ARG A 72 14.777 -6.958 -0.344 1.00 34.97 H new ATOM 0 HH22 ARG A 72 13.972 -7.823 -1.657 1.00 34.97 H new ATOM 1174 N LEU A 73 15.551 -0.452 1.034 1.00 28.93 N ATOM 1175 CA LEU A 73 16.904 0.000 0.940 1.00 30.76 C ATOM 1176 C LEU A 73 17.080 1.466 0.746 1.00 32.18 C ATOM 1177 O LEU A 73 17.968 2.147 1.258 1.00 32.31 O ATOM 1178 CB LEU A 73 17.602 -0.777 -0.190 1.00 30.53 C ATOM 1179 CG LEU A 73 19.083 -0.527 -0.522 1.00 30.16 C ATOM 1180 CD1 LEU A 73 19.893 -0.927 0.722 1.00 29.11 C ATOM 1181 CD2 LEU A 73 19.490 -1.306 -1.784 1.00 29.57 C ATOM 0 H LEU A 73 15.168 -0.725 0.129 1.00 28.93 H new ATOM 0 HA LEU A 73 17.359 -0.198 1.910 1.00 30.76 H new ATOM 0 HB2 LEU A 73 17.501 -1.837 0.041 1.00 30.53 H new ATOM 0 HB3 LEU A 73 17.034 -0.594 -1.102 1.00 30.53 H new ATOM 0 HG LEU A 73 19.276 0.521 -0.752 1.00 30.16 H new ATOM 0 HD11 LEU A 73 20.954 -0.766 0.532 1.00 29.11 H new ATOM 0 HD12 LEU A 73 19.580 -0.319 1.571 1.00 29.11 H new ATOM 0 HD13 LEU A 73 19.720 -1.980 0.946 1.00 29.11 H new ATOM 0 HD21 LEU A 73 20.541 -1.118 -2.005 1.00 29.57 H new ATOM 0 HD22 LEU A 73 19.340 -2.373 -1.617 1.00 29.57 H new ATOM 0 HD23 LEU A 73 18.879 -0.980 -2.626 1.00 29.57 H new ATOM 1193 N ARG A 74 16.145 2.070 -0.009 1.00 33.82 N ATOM 1194 CA ARG A 74 16.176 3.470 -0.299 1.00 35.33 C ATOM 1195 C ARG A 74 15.075 4.202 0.387 1.00 36.22 C ATOM 1196 O ARG A 74 14.125 3.538 0.799 1.00 36.70 O ATOM 1197 CB ARG A 74 16.197 3.816 -1.798 1.00 36.91 C ATOM 1198 CG ARG A 74 17.306 3.160 -2.622 1.00 38.62 C ATOM 1199 CD ARG A 74 17.264 3.187 -4.151 1.00 39.75 C ATOM 1200 NE ARG A 74 17.359 4.621 -4.544 1.00 41.13 N ATOM 1201 CZ ARG A 74 17.325 4.960 -5.865 1.00 41.91 C ATOM 1202 NH1 ARG A 74 17.492 4.019 -6.840 1.00 42.75 N ATOM 1203 NH2 ARG A 74 17.094 6.221 -6.335 1.00 41.93 N ATOM 0 H ARG A 74 15.354 1.578 -0.425 1.00 33.82 H new ATOM 0 HA ARG A 74 17.133 3.806 0.099 1.00 35.33 H new ATOM 0 HB2 ARG A 74 15.236 3.534 -2.229 1.00 36.91 H new ATOM 0 HB3 ARG A 74 16.287 4.897 -1.900 1.00 36.91 H new ATOM 0 HG2 ARG A 74 18.246 3.621 -2.319 1.00 38.62 H new ATOM 0 HG3 ARG A 74 17.353 2.113 -2.321 1.00 38.62 H new ATOM 0 HD2 ARG A 74 18.088 2.612 -4.573 1.00 39.75 H new ATOM 0 HD3 ARG A 74 16.341 2.742 -4.523 1.00 39.75 H new ATOM 0 HE ARG A 74 17.449 5.344 -3.830 1.00 41.13 H new ATOM 0 HH11 ARG A 74 17.645 3.043 -6.586 1.00 42.75 H new ATOM 0 HH12 ARG A 74 17.463 4.292 -7.822 1.00 42.75 H new ATOM 0 HH21 ARG A 74 16.932 6.987 -5.681 1.00 41.93 H new ATOM 0 HH22 ARG A 74 17.084 6.397 -7.340 1.00 41.93 H new ATOM 1217 N GLY A 75 15.087 5.547 0.409 1.00 36.31 N ATOM 1218 CA GLY A 75 13.912 6.301 0.718 1.00 36.07 C ATOM 1219 C GLY A 75 14.169 7.765 0.608 1.00 36.16 C ATOM 1220 O GLY A 75 14.767 8.387 1.485 1.00 36.26 O ATOM 0 H GLY A 75 15.912 6.113 0.212 1.00 36.31 H new ATOM 0 HA2 GLY A 75 13.106 6.018 0.041 1.00 36.07 H new ATOM 0 HA3 GLY A 75 13.578 6.062 1.728 1.00 36.07 H new ATOM 1224 N GLY A 76 13.793 8.385 -0.525 1.00 36.05 N ATOM 1225 CA GLY A 76 14.234 9.680 -0.944 1.00 36.19 C ATOM 1226 C GLY A 76 14.560 9.492 -2.419 1.00 36.20 C ATOM 1227 O GLY A 76 15.777 9.508 -2.744 1.00 36.13 O ATOM 1228 OXT GLY A 76 13.620 9.376 -3.250 1.00 36.27 O ATOM 0 H GLY A 76 13.144 7.958 -1.186 1.00 36.05 H new ATOM 0 HA2 GLY A 76 13.460 10.433 -0.798 1.00 36.19 H new ATOM 0 HA3 GLY A 76 15.107 10.007 -0.380 1.00 36.19 H new TER 1232 GLY A 76