USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot 180:sc=-0.000614 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0.304 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.042 USER MOD Set 3.1: A 6 LYS NZ :NH3+ 144:sc= 0.991 (180deg=-0.0572) USER MOD Set 3.2: A 12 THR OG1 : rot 137:sc= 0.818 USER MOD Single : A 1 MET CE :methyl -178:sc= 0 (180deg=-0.00241) USER MOD Single : A 1 MET N :NH3+ 168:sc= 1.31 (180deg=1.17) USER MOD Single : A 2 GLN : amide:sc= -0.0477 X(o=-0.048,f=-0.048) USER MOD Single : A 11 LYS NZ :NH3+ 171:sc= 1.1 (180deg=0.883) 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=-0.00958 K(o=-0.0096,f=-0.93) USER MOD Single : A 27 LYS NZ :NH3+ -140:sc= 1.27 (180deg=-0.295) USER MOD Single : A 29 LYS NZ :NH3+ 136:sc= 1.31 (180deg=1.14) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 33 LYS NZ :NH3+ -165:sc= -0.0243 (180deg=-0.308) USER MOD Single : A 40 GLN : amide:sc= -0.306 K(o=-0.31,f=-0.84) USER MOD Single : A 41 GLN : amide:sc= 0.345 K(o=0.34,f=-1.8!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 59 TYR OH : rot 154:sc= 0.192 USER MOD Single : A 60 ASN : amide:sc= -0.248 X(o=-0.25,f=-0.023) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 79:sc= 1.34 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.0693 X(o=0.069,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.716 -7.255 -4.766 1.00 9.67 N ATOM 2 CA MET A 1 11.494 -7.753 -3.387 1.00 10.38 C ATOM 3 C MET A 1 10.066 -8.017 -3.153 1.00 9.62 C ATOM 4 O MET A 1 9.196 -7.876 -4.042 1.00 9.62 O ATOM 5 CB MET A 1 12.018 -6.791 -2.337 1.00 13.77 C ATOM 6 CG MET A 1 11.229 -5.460 -2.205 1.00 16.29 C ATOM 7 SD MET A 1 12.097 -4.103 -1.346 1.00 17.17 S ATOM 8 CE MET A 1 10.687 -2.970 -0.975 1.00 16.11 C ATOM 0 H1 MET A 1 12.684 -6.885 -4.850 1.00 9.67 H new ATOM 0 H2 MET A 1 11.584 -8.034 -5.442 1.00 9.67 H new ATOM 0 H3 MET A 1 11.036 -6.496 -4.975 1.00 9.67 H new ATOM 0 HA MET A 1 12.054 -8.683 -3.294 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.012 -7.295 -1.371 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.057 -6.557 -2.568 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.960 -5.119 -3.205 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.298 -5.663 -1.676 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.061 -2.073 -0.481 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.190 -2.692 -1.904 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.977 -3.475 -0.321 1.00 16.11 H new ATOM 20 N GLN A 2 9.762 -8.501 -1.962 1.00 9.27 N ATOM 21 CA GLN A 2 8.422 -8.752 -1.531 1.00 9.07 C ATOM 22 C GLN A 2 8.087 -7.801 -0.420 1.00 8.72 C ATOM 23 O GLN A 2 8.920 -7.338 0.312 1.00 8.22 O ATOM 24 CB GLN A 2 8.186 -10.171 -0.969 1.00 14.46 C ATOM 25 CG GLN A 2 7.990 -11.189 -2.022 1.00 17.01 C ATOM 26 CD GLN A 2 9.077 -11.401 -3.070 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.865 -11.351 -4.302 1.00 21.89 O ATOM 28 NE2 GLN A 2 10.263 -11.743 -2.570 1.00 19.49 N ATOM 0 H GLN A 2 10.465 -8.732 -1.260 1.00 9.27 H new ATOM 0 HA GLN A 2 7.802 -8.631 -2.419 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.037 -10.456 -0.351 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.311 -10.157 -0.319 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.823 -12.145 -1.526 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.070 -10.940 -2.551 1.00 17.01 H new ATOM 0 HE21 GLN A 2 10.401 -11.773 -1.560 1.00 19.49 H new ATOM 0 HE22 GLN A 2 11.033 -11.974 -3.197 1.00 19.49 H new ATOM 37 N ILE A 3 6.785 -7.530 -0.264 1.00 5.87 N ATOM 38 CA ILE A 3 6.231 -6.699 0.844 1.00 5.07 C ATOM 39 C ILE A 3 4.950 -7.349 1.341 1.00 4.01 C ATOM 40 O ILE A 3 4.301 -8.128 0.583 1.00 4.61 O ATOM 41 CB ILE A 3 6.037 -5.200 0.571 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.092 -4.947 -0.657 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.382 -4.518 0.317 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.783 -3.468 -0.979 1.00 10.83 C ATOM 0 H ILE A 3 6.070 -7.878 -0.902 1.00 5.87 H new ATOM 0 HA ILE A 3 7.004 -6.688 1.612 1.00 5.07 H new ATOM 0 HB ILE A 3 5.571 -4.775 1.460 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.543 -5.404 -1.538 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.149 -5.464 -0.478 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.222 -3.457 0.126 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.021 -4.637 1.192 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.863 -4.974 -0.548 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.122 -3.414 -1.844 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.296 -3.003 -0.122 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.712 -2.942 -1.198 1.00 10.83 H new ATOM 56 N PHE A 4 4.496 -6.946 2.526 1.00 4.55 N ATOM 57 CA PHE A 4 3.359 -7.505 3.249 1.00 4.68 C ATOM 58 C PHE A 4 2.386 -6.462 3.489 1.00 5.30 C ATOM 59 O PHE A 4 2.691 -5.484 4.149 1.00 5.58 O ATOM 60 CB PHE A 4 3.749 -8.262 4.572 1.00 4.83 C ATOM 61 CG PHE A 4 4.902 -9.148 4.418 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.953 -10.060 3.327 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.920 -9.228 5.383 1.00 8.34 C ATOM 64 CE1 PHE A 4 6.072 -10.995 3.221 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.966 -10.135 5.298 1.00 10.61 C ATOM 66 CZ PHE A 4 7.020 -11.026 4.241 1.00 8.90 C ATOM 0 H PHE A 4 4.937 -6.179 3.034 1.00 4.55 H new ATOM 0 HA PHE A 4 2.920 -8.276 2.616 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.965 -7.530 5.350 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.894 -8.847 4.912 1.00 4.83 H new ATOM 0 HD1 PHE A 4 4.171 -10.062 2.582 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.887 -8.555 6.227 1.00 8.34 H new ATOM 0 HE1 PHE A 4 6.162 -11.650 2.367 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.736 -10.146 6.055 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.812 -11.759 4.206 1.00 8.90 H new ATOM 76 N VAL A 5 1.141 -6.666 2.979 1.00 4.44 N ATOM 77 CA VAL A 5 0.052 -5.841 3.356 1.00 3.87 C ATOM 78 C VAL A 5 -0.965 -6.620 4.187 1.00 4.93 C ATOM 79 O VAL A 5 -1.607 -7.571 3.691 1.00 6.84 O ATOM 80 CB VAL A 5 -0.591 -5.189 2.135 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.955 -4.490 2.403 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.327 -4.141 1.596 1.00 9.13 C ATOM 0 H VAL A 5 0.907 -7.401 2.312 1.00 4.44 H new ATOM 0 HA VAL A 5 0.437 -5.039 3.986 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.772 -6.010 1.441 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.331 -4.058 1.476 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.671 -5.221 2.779 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.820 -3.701 3.143 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.128 -3.672 0.723 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.506 -3.386 2.361 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.274 -4.599 1.309 1.00 9.13 H new ATOM 92 N LYS A 6 -1.184 -6.109 5.412 1.00 6.04 N ATOM 93 CA LYS A 6 -2.254 -6.669 6.255 1.00 6.12 C ATOM 94 C LYS A 6 -3.490 -5.672 6.234 1.00 6.57 C ATOM 95 O LYS A 6 -3.240 -4.497 6.154 1.00 5.76 O ATOM 96 CB LYS A 6 -1.723 -6.871 7.713 1.00 7.45 C ATOM 97 CG LYS A 6 -0.502 -7.794 7.843 1.00 11.12 C ATOM 98 CD LYS A 6 -0.147 -8.062 9.271 1.00 14.54 C ATOM 99 CE LYS A 6 0.744 -9.230 9.558 1.00 18.84 C ATOM 100 NZ LYS A 6 0.139 -10.483 9.257 1.00 20.55 N ATOM 0 H LYS A 6 -0.658 -5.340 5.827 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.571 -7.639 5.873 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.467 -5.896 8.128 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.530 -7.275 8.324 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.707 -8.738 7.338 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.350 -7.340 7.337 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.332 -7.168 9.671 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.074 -8.203 9.827 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.663 -9.129 8.980 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.026 -9.214 10.611 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.858 -11.135 8.885 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.278 -10.884 10.121 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.606 -10.346 8.545 1.00 20.55 H new ATOM 114 N THR A 7 -4.725 -6.175 6.209 1.00 7.41 N ATOM 115 CA THR A 7 -5.958 -5.410 6.193 1.00 7.48 C ATOM 116 C THR A 7 -6.422 -5.257 7.640 1.00 8.75 C ATOM 117 O THR A 7 -5.833 -5.908 8.552 1.00 8.58 O ATOM 118 CB THR A 7 -7.134 -5.909 5.293 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.672 -7.149 5.793 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.514 -6.236 3.913 1.00 9.17 C ATOM 0 H THR A 7 -4.893 -7.181 6.199 1.00 7.41 H new ATOM 0 HA THR A 7 -5.697 -4.468 5.710 1.00 7.48 H new ATOM 0 HB THR A 7 -7.918 -5.153 5.262 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.408 -7.443 5.216 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.293 -6.591 3.239 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.057 -5.338 3.498 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.755 -7.009 4.029 1.00 9.17 H new ATOM 128 N LEU A 8 -7.323 -4.339 7.966 1.00 9.84 N ATOM 129 CA LEU A 8 -7.836 -4.122 9.321 1.00 14.15 C ATOM 130 C LEU A 8 -8.485 -5.375 9.892 1.00 17.37 C ATOM 131 O LEU A 8 -8.333 -5.789 11.059 1.00 17.01 O ATOM 132 CB LEU A 8 -8.895 -3.032 9.318 1.00 16.63 C ATOM 133 CG LEU A 8 -9.533 -2.587 10.659 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.377 -1.880 11.476 1.00 19.31 C ATOM 135 CD2 LEU A 8 -10.708 -1.583 10.421 1.00 18.59 C ATOM 0 H LEU A 8 -7.731 -3.705 7.279 1.00 9.84 H new ATOM 0 HA LEU A 8 -6.979 -3.840 9.933 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.454 -2.149 8.857 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.703 -3.363 8.665 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.949 -3.441 11.193 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -8.765 -1.542 12.437 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -7.564 -2.587 11.642 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.005 -1.024 10.913 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -11.135 -1.289 11.380 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.333 -0.699 9.905 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -11.476 -2.060 9.812 1.00 18.59 H new ATOM 147 N THR A 9 -9.236 -6.094 9.055 1.00 18.33 N ATOM 148 CA THR A 9 -10.104 -7.175 9.419 1.00 19.24 C ATOM 149 C THR A 9 -9.395 -8.513 9.186 1.00 19.48 C ATOM 150 O THR A 9 -9.928 -9.617 9.328 1.00 23.14 O ATOM 151 CB THR A 9 -11.369 -7.090 8.662 1.00 18.97 C ATOM 152 OG1 THR A 9 -11.132 -6.817 7.289 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.071 -5.853 9.232 1.00 19.70 C ATOM 0 H THR A 9 -9.243 -5.913 8.051 1.00 18.33 H new ATOM 0 HA THR A 9 -10.348 -7.104 10.479 1.00 19.24 H new ATOM 0 HB THR A 9 -11.928 -8.022 8.744 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.987 -6.768 6.813 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.026 -5.711 8.726 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.243 -5.992 10.299 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.444 -4.975 9.077 1.00 19.70 H new ATOM 161 N GLY A 10 -8.120 -8.476 8.824 1.00 19.43 N ATOM 162 CA GLY A 10 -7.321 -9.674 9.192 1.00 18.74 C ATOM 163 C GLY A 10 -6.911 -10.458 8.026 1.00 17.62 C ATOM 164 O GLY A 10 -6.444 -11.587 8.234 1.00 19.74 O ATOM 0 H GLY A 10 -7.640 -7.725 8.329 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.435 -9.360 9.743 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.906 -10.305 9.862 1.00 18.74 H new ATOM 168 N LYS A 11 -6.924 -9.968 6.773 1.00 13.56 N ATOM 169 CA LYS A 11 -6.294 -10.666 5.662 1.00 11.91 C ATOM 170 C LYS A 11 -4.881 -10.160 5.476 1.00 10.18 C ATOM 171 O LYS A 11 -4.630 -8.980 5.456 1.00 9.10 O ATOM 172 CB LYS A 11 -7.154 -10.544 4.397 1.00 13.43 C ATOM 173 CG LYS A 11 -6.723 -11.325 3.134 1.00 16.69 C ATOM 174 CD LYS A 11 -7.723 -11.044 1.982 1.00 17.92 C ATOM 175 CE LYS A 11 -7.556 -11.878 0.704 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.711 -11.515 -0.098 1.00 21.93 N ATOM 0 H LYS A 11 -7.368 -9.087 6.515 1.00 13.56 H new ATOM 0 HA LYS A 11 -6.224 -11.731 5.881 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -8.166 -10.859 4.652 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.206 -9.488 4.132 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.717 -11.029 2.836 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.690 -12.393 3.348 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.732 -11.202 2.362 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.645 -9.991 1.713 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.623 -11.643 0.192 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.540 -12.946 0.922 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.610 -11.915 -1.053 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.573 -11.891 0.345 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.778 -10.479 -0.162 1.00 21.93 H new ATOM 190 N THR A 12 -3.909 -11.102 5.269 1.00 9.63 N ATOM 191 CA THR A 12 -2.536 -10.661 5.019 1.00 9.85 C ATOM 192 C THR A 12 -2.225 -11.076 3.538 1.00 11.66 C ATOM 193 O THR A 12 -2.412 -12.204 3.132 1.00 12.33 O ATOM 194 CB THR A 12 -1.502 -11.343 5.992 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.784 -10.918 7.309 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.101 -10.890 5.593 1.00 9.63 C ATOM 0 H THR A 12 -4.055 -12.111 5.273 1.00 9.63 H new ATOM 0 HA THR A 12 -2.446 -9.588 5.186 1.00 9.85 H new ATOM 0 HB THR A 12 -1.568 -12.430 5.936 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.730 -11.684 7.918 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.633 -11.351 6.255 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.099 -11.190 4.564 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.032 -9.805 5.675 1.00 9.63 H new ATOM 204 N ILE A 13 -1.744 -10.108 2.685 1.00 10.42 N ATOM 205 CA ILE A 13 -1.322 -10.395 1.296 1.00 11.84 C ATOM 206 C ILE A 13 0.109 -10.030 0.925 1.00 10.55 C ATOM 207 O ILE A 13 0.579 -8.964 1.315 1.00 11.92 O ATOM 208 CB ILE A 13 -2.292 -9.766 0.276 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.550 -8.276 0.434 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.607 -10.624 0.284 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.447 -7.587 -0.633 1.00 16.46 C ATOM 0 H ILE A 13 -1.645 -9.128 2.950 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.355 -11.484 1.253 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.812 -9.798 -0.702 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.005 -8.115 1.411 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.586 -7.767 0.443 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.318 -10.206 -0.429 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.373 -11.651 0.004 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.044 -10.611 1.283 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.546 -6.528 -0.396 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.992 -7.698 -1.617 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.433 -8.052 -0.634 1.00 16.46 H new ATOM 223 N THR A 14 0.730 -10.907 0.165 1.00 9.39 N ATOM 224 CA THR A 14 2.100 -10.747 -0.267 1.00 9.63 C ATOM 225 C THR A 14 2.209 -10.172 -1.652 1.00 11.20 C ATOM 226 O THR A 14 1.757 -10.745 -2.642 1.00 11.63 O ATOM 227 CB THR A 14 2.945 -12.047 -0.223 1.00 10.38 C ATOM 228 OG1 THR A 14 2.875 -12.743 1.049 1.00 16.30 O ATOM 229 CG2 THR A 14 4.521 -11.733 -0.244 1.00 11.66 C ATOM 0 H THR A 14 0.290 -11.763 -0.174 1.00 9.39 H new ATOM 0 HA THR A 14 2.507 -10.049 0.465 1.00 9.63 H new ATOM 0 HB THR A 14 2.552 -12.609 -1.070 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.427 -13.552 1.010 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.079 -12.669 -0.212 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.772 -11.192 -1.156 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.782 -11.125 0.622 1.00 11.66 H new ATOM 237 N LEU A 15 2.855 -9.040 -1.760 1.00 8.29 N ATOM 238 CA LEU A 15 3.053 -8.346 -3.041 1.00 9.03 C ATOM 239 C LEU A 15 4.538 -8.450 -3.417 1.00 8.59 C ATOM 240 O LEU A 15 5.442 -8.371 -2.598 1.00 7.79 O ATOM 241 CB LEU A 15 2.678 -6.860 -2.909 1.00 11.08 C ATOM 242 CG LEU A 15 1.298 -6.689 -2.226 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.004 -5.204 -1.843 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.156 -7.351 -3.106 1.00 15.27 C ATOM 0 H LEU A 15 3.269 -8.556 -0.963 1.00 8.29 H new ATOM 0 HA LEU A 15 2.422 -8.803 -3.804 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.441 -6.340 -2.329 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.658 -6.398 -3.896 1.00 11.08 H new ATOM 0 HG LEU A 15 1.320 -7.225 -1.277 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.025 -5.138 -1.368 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.768 -4.848 -1.152 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.013 -4.588 -2.742 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.806 -7.221 -2.611 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.128 -6.873 -4.085 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.361 -8.415 -3.228 1.00 15.27 H new ATOM 256 N GLU A 16 4.747 -8.631 -4.787 1.00 11.04 N ATOM 257 CA GLU A 16 6.012 -8.595 -5.448 1.00 11.50 C ATOM 258 C GLU A 16 6.300 -7.250 -6.150 1.00 10.13 C ATOM 259 O GLU A 16 5.668 -6.925 -7.154 1.00 9.83 O ATOM 260 CB GLU A 16 6.123 -9.657 -6.480 1.00 17.22 C ATOM 261 CG GLU A 16 7.342 -9.560 -7.406 1.00 23.33 C ATOM 262 CD GLU A 16 7.318 -10.690 -8.389 1.00 26.99 C ATOM 263 OE1 GLU A 16 7.188 -11.897 -8.005 1.00 28.90 O ATOM 264 OE2 GLU A 16 7.313 -10.385 -9.623 1.00 28.86 O ATOM 0 H GLU A 16 3.976 -8.808 -5.430 1.00 11.04 H new ATOM 0 HA GLU A 16 6.738 -8.747 -4.650 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.147 -10.624 -5.978 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.222 -9.638 -7.093 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.336 -8.606 -7.933 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.260 -9.594 -6.820 1.00 23.33 H new ATOM 271 N VAL A 17 7.265 -6.440 -5.596 1.00 8.99 N ATOM 272 CA VAL A 17 7.473 -5.007 -5.894 1.00 8.85 C ATOM 273 C VAL A 17 8.997 -4.733 -5.935 1.00 8.04 C ATOM 274 O VAL A 17 9.805 -5.544 -5.528 1.00 8.99 O ATOM 275 CB VAL A 17 6.732 -4.147 -4.860 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.295 -4.665 -4.733 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.426 -4.100 -3.529 1.00 10.54 C ATOM 0 H VAL A 17 7.932 -6.794 -4.910 1.00 8.99 H new ATOM 0 HA VAL A 17 7.060 -4.741 -6.867 1.00 8.85 H new ATOM 0 HB VAL A 17 6.723 -3.115 -5.212 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.755 -4.064 -4.001 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.796 -4.595 -5.700 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.311 -5.705 -4.407 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.853 -3.477 -2.842 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.505 -5.109 -3.124 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.424 -3.680 -3.654 1.00 10.54 H new ATOM 287 N GLU A 18 9.355 -3.559 -6.422 1.00 7.29 N ATOM 288 CA GLU A 18 10.692 -2.995 -6.423 1.00 7.08 C ATOM 289 C GLU A 18 10.706 -1.848 -5.364 1.00 6.45 C ATOM 290 O GLU A 18 9.665 -1.256 -5.138 1.00 5.28 O ATOM 291 CB GLU A 18 11.047 -2.303 -7.755 1.00 10.28 C ATOM 292 CG GLU A 18 11.099 -3.368 -8.906 1.00 12.65 C ATOM 293 CD GLU A 18 11.969 -4.503 -8.484 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.997 -4.261 -7.779 1.00 18.17 O ATOM 295 OE2 GLU A 18 11.812 -5.652 -8.973 1.00 14.33 O ATOM 0 H GLU A 18 8.675 -2.934 -6.855 1.00 7.29 H new ATOM 0 HA GLU A 18 11.391 -3.809 -6.234 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.306 -1.538 -7.987 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.010 -1.799 -7.669 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.095 -3.728 -9.131 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.487 -2.916 -9.819 1.00 12.65 H new ATOM 302 N PRO A 19 11.781 -1.510 -4.720 1.00 7.24 N ATOM 303 CA PRO A 19 11.872 -0.267 -3.860 1.00 7.07 C ATOM 304 C PRO A 19 11.529 1.058 -4.564 1.00 6.65 C ATOM 305 O PRO A 19 11.278 2.078 -3.984 1.00 6.37 O ATOM 306 CB PRO A 19 13.346 -0.198 -3.424 1.00 7.61 C ATOM 307 CG PRO A 19 13.902 -1.581 -3.621 1.00 8.16 C ATOM 308 CD PRO A 19 13.030 -2.164 -4.796 1.00 7.49 C ATOM 0 HA PRO A 19 11.141 -0.359 -3.057 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.895 0.532 -4.019 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.431 0.112 -2.382 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.960 -1.555 -3.881 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.811 -2.183 -2.717 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.506 -1.984 -5.760 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.912 -3.243 -4.695 1.00 7.49 H new ATOM 316 N SER A 20 11.619 1.113 -5.911 1.00 6.80 N ATOM 317 CA SER A 20 11.470 2.281 -6.857 1.00 6.28 C ATOM 318 C SER A 20 10.071 2.213 -7.387 1.00 8.45 C ATOM 319 O SER A 20 9.758 3.021 -8.280 1.00 7.26 O ATOM 320 CB SER A 20 12.397 2.382 -8.025 1.00 8.57 C ATOM 321 OG SER A 20 12.638 1.188 -8.695 1.00 11.13 O ATOM 0 H SER A 20 11.818 0.260 -6.434 1.00 6.80 H new ATOM 0 HA SER A 20 11.722 3.159 -6.262 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.986 3.101 -8.734 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.349 2.784 -7.679 1.00 8.57 H new ATOM 0 HG SER A 20 13.251 1.350 -9.442 1.00 11.13 H new ATOM 327 N ASP A 21 9.183 1.262 -6.897 1.00 7.50 N ATOM 328 CA ASP A 21 7.767 1.339 -7.212 1.00 7.70 C ATOM 329 C ASP A 21 7.086 2.403 -6.335 1.00 7.08 C ATOM 330 O ASP A 21 7.544 2.683 -5.219 1.00 8.11 O ATOM 331 CB ASP A 21 7.074 -0.033 -7.098 1.00 11.00 C ATOM 332 CG ASP A 21 7.492 -0.958 -8.186 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.876 -0.475 -9.251 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.570 -2.240 -8.048 1.00 14.36 O ATOM 0 H ASP A 21 9.449 0.474 -6.306 1.00 7.50 H new ATOM 0 HA ASP A 21 7.667 1.643 -8.254 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.309 -0.479 -6.132 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.993 0.102 -7.132 1.00 11.00 H new ATOM 339 N THR A 22 6.080 3.078 -6.971 1.00 5.37 N ATOM 340 CA THR A 22 5.249 4.114 -6.403 1.00 6.01 C ATOM 341 C THR A 22 4.039 3.580 -5.647 1.00 8.01 C ATOM 342 O THR A 22 3.541 2.470 -5.778 1.00 8.11 O ATOM 343 CB THR A 22 4.829 5.114 -7.436 1.00 8.92 C ATOM 344 OG1 THR A 22 4.147 4.459 -8.450 1.00 10.22 O ATOM 345 CG2 THR A 22 6.044 5.763 -8.107 1.00 9.65 C ATOM 0 H THR A 22 5.839 2.882 -7.942 1.00 5.37 H new ATOM 0 HA THR A 22 5.876 4.616 -5.666 1.00 6.01 H new ATOM 0 HB THR A 22 4.220 5.865 -6.933 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.868 5.108 -9.129 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.707 6.484 -8.852 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.646 6.273 -7.355 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.645 4.994 -8.593 1.00 9.65 H new ATOM 353 N ILE A 23 3.556 4.331 -4.630 1.00 8.32 N ATOM 354 CA ILE A 23 2.408 3.961 -3.748 1.00 9.92 C ATOM 355 C ILE A 23 1.118 3.788 -4.518 1.00 10.01 C ATOM 356 O ILE A 23 0.303 2.921 -4.179 1.00 8.71 O ATOM 357 CB ILE A 23 2.274 5.017 -2.599 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.586 5.233 -1.851 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.115 4.503 -1.625 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.349 4.031 -1.412 1.00 12.30 C ATOM 0 H ILE A 23 3.960 5.236 -4.388 1.00 8.32 H new ATOM 0 HA ILE A 23 2.614 2.986 -3.306 1.00 9.92 H new ATOM 0 HB ILE A 23 2.022 5.992 -3.017 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.239 5.828 -2.489 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.371 5.833 -0.967 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.987 5.211 -0.806 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.182 4.420 -2.182 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.385 3.527 -1.221 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.256 4.345 -0.895 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.734 3.436 -0.737 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.616 3.432 -2.282 1.00 12.30 H new ATOM 372 N GLU A 24 0.887 4.562 -5.628 1.00 9.54 N ATOM 373 CA GLU A 24 -0.144 4.330 -6.662 1.00 11.81 C ATOM 374 C GLU A 24 0.059 3.008 -7.398 1.00 11.14 C ATOM 375 O GLU A 24 -0.923 2.285 -7.654 1.00 10.62 O ATOM 376 CB GLU A 24 -0.176 5.461 -7.674 1.00 19.24 C ATOM 377 CG GLU A 24 -1.291 5.462 -8.717 1.00 27.76 C ATOM 378 CD GLU A 24 -1.468 6.874 -9.277 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.687 7.324 -10.139 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.523 7.473 -8.945 1.00 36.51 O ATOM 0 H GLU A 24 1.444 5.394 -5.821 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.096 4.288 -6.133 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.234 6.400 -7.123 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.776 5.461 -8.204 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.050 4.768 -9.522 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.223 5.118 -8.268 1.00 27.76 H new ATOM 387 N ASN A 25 1.344 2.598 -7.701 1.00 9.43 N ATOM 388 CA ASN A 25 1.719 1.319 -8.262 1.00 10.96 C ATOM 389 C ASN A 25 1.402 0.156 -7.371 1.00 9.68 C ATOM 390 O ASN A 25 0.844 -0.855 -7.885 1.00 9.33 O ATOM 391 CB ASN A 25 3.195 1.366 -8.795 1.00 16.78 C ATOM 392 CG ASN A 25 3.454 0.064 -9.542 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.313 -0.742 -9.186 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.830 -0.109 -10.711 1.00 24.70 N ATOM 0 H ASN A 25 2.150 3.202 -7.540 1.00 9.43 H new ATOM 0 HA ASN A 25 1.086 1.132 -9.129 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.337 2.222 -9.455 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.897 1.480 -7.969 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.067 -0.906 -11.302 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.117 0.556 -11.012 1.00 24.70 H new ATOM 401 N VAL A 26 1.667 0.271 -6.023 1.00 6.52 N ATOM 402 CA VAL A 26 1.252 -0.667 -5.022 1.00 5.53 C ATOM 403 C VAL A 26 -0.226 -0.760 -4.802 1.00 4.42 C ATOM 404 O VAL A 26 -0.758 -1.886 -4.763 1.00 3.40 O ATOM 405 CB VAL A 26 1.879 -0.433 -3.667 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.471 -1.537 -2.668 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.422 -0.543 -3.991 1.00 8.12 C ATOM 0 H VAL A 26 2.192 1.055 -5.637 1.00 6.52 H new ATOM 0 HA VAL A 26 1.606 -1.603 -5.454 1.00 5.53 H new ATOM 0 HB VAL A 26 1.581 0.511 -3.210 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.936 -1.343 -1.702 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.387 -1.542 -2.554 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.801 -2.506 -3.042 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.997 -0.390 -3.078 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.639 -1.532 -4.396 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.695 0.217 -4.723 1.00 8.12 H new ATOM 417 N LYS A 27 -0.978 0.352 -4.774 1.00 2.64 N ATOM 418 CA LYS A 27 -2.462 0.305 -4.675 1.00 4.14 C ATOM 419 C LYS A 27 -3.115 -0.454 -5.914 1.00 5.58 C ATOM 420 O LYS A 27 -3.999 -1.286 -5.768 1.00 4.11 O ATOM 421 CB LYS A 27 -2.986 1.702 -4.594 1.00 3.97 C ATOM 422 CG LYS A 27 -2.682 2.302 -3.186 1.00 7.45 C ATOM 423 CD LYS A 27 -3.222 3.657 -2.997 1.00 9.02 C ATOM 424 CE LYS A 27 -3.072 4.137 -1.602 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.746 5.433 -1.475 1.00 15.47 N ATOM 0 H LYS A 27 -0.593 1.296 -4.818 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.731 -0.252 -3.777 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.527 2.317 -5.368 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.060 1.708 -4.777 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.097 1.644 -2.422 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.603 2.325 -3.035 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.713 4.345 -3.672 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.277 3.666 -3.270 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.503 3.417 -0.906 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.017 4.234 -1.347 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.174 6.065 -0.880 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.863 5.857 -2.417 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.680 5.297 -1.038 1.00 15.47 H new ATOM 439 N ALA A 28 -2.564 -0.167 -7.058 1.00 6.61 N ATOM 440 CA ALA A 28 -3.001 -0.775 -8.290 1.00 7.74 C ATOM 441 C ALA A 28 -2.591 -2.222 -8.439 1.00 9.17 C ATOM 442 O ALA A 28 -3.287 -2.982 -9.174 1.00 11.45 O ATOM 443 CB ALA A 28 -2.532 0.024 -9.531 1.00 7.68 C ATOM 0 H ALA A 28 -1.797 0.496 -7.167 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.089 -0.750 -8.234 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.884 -0.471 -10.436 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.938 1.034 -9.488 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.443 0.071 -9.543 1.00 7.68 H new ATOM 449 N LYS A 29 -1.556 -2.610 -7.719 1.00 8.96 N ATOM 450 CA LYS A 29 -1.094 -3.980 -7.597 1.00 7.90 C ATOM 451 C LYS A 29 -1.976 -4.703 -6.588 1.00 6.92 C ATOM 452 O LYS A 29 -2.125 -5.921 -6.728 1.00 6.87 O ATOM 453 CB LYS A 29 0.425 -4.054 -7.221 1.00 10.28 C ATOM 454 CG LYS A 29 0.879 -5.464 -7.282 1.00 14.94 C ATOM 455 CD LYS A 29 2.407 -5.642 -7.377 1.00 19.69 C ATOM 456 CE LYS A 29 2.864 -5.471 -8.824 1.00 22.63 C ATOM 457 NZ LYS A 29 4.293 -5.410 -8.903 1.00 24.98 N ATOM 0 H LYS A 29 -0.991 -1.953 -7.181 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.179 -4.478 -8.563 1.00 7.90 H new ATOM 0 HB2 LYS A 29 1.011 -3.442 -7.907 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.583 -3.652 -6.220 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.520 -5.986 -6.395 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.416 -5.944 -8.144 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.907 -4.912 -6.741 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.690 -6.629 -7.012 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.497 -6.302 -9.426 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.433 -4.561 -9.241 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.622 -5.999 -9.694 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.590 -4.425 -9.057 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.705 -5.761 -8.015 1.00 24.98 H new ATOM 471 N ILE A 30 -2.566 -3.994 -5.580 1.00 4.57 N ATOM 472 CA ILE A 30 -3.559 -4.557 -4.689 1.00 5.58 C ATOM 473 C ILE A 30 -4.844 -4.653 -5.391 1.00 7.26 C ATOM 474 O ILE A 30 -5.551 -5.601 -5.169 1.00 9.46 O ATOM 475 CB ILE A 30 -3.690 -3.830 -3.348 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.325 -3.918 -2.639 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.759 -4.443 -2.449 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.131 -3.037 -1.421 1.00 2.00 C ATOM 0 H ILE A 30 -2.348 -3.017 -5.384 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.215 -5.555 -4.417 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.989 -2.799 -3.540 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.164 -4.953 -2.339 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.549 -3.672 -3.364 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.809 -3.888 -1.512 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.726 -4.397 -2.950 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.507 -5.483 -2.242 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.131 -3.192 -1.015 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.249 -1.991 -1.706 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.873 -3.293 -0.665 1.00 2.00 H new ATOM 490 N GLN A 31 -5.221 -3.703 -6.261 1.00 7.06 N ATOM 491 CA GLN A 31 -6.362 -3.777 -7.173 1.00 8.67 C ATOM 492 C GLN A 31 -6.417 -4.985 -8.123 1.00 10.90 C ATOM 493 O GLN A 31 -7.375 -5.735 -8.291 1.00 9.63 O ATOM 494 CB GLN A 31 -6.535 -2.422 -8.018 1.00 9.12 C ATOM 495 CG GLN A 31 -7.672 -2.429 -8.987 1.00 10.76 C ATOM 496 CD GLN A 31 -7.680 -1.142 -9.847 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.647 -0.627 -10.291 1.00 14.48 O ATOM 498 NE2 GLN A 31 -8.871 -0.543 -9.942 1.00 14.76 N ATOM 0 H GLN A 31 -4.712 -2.823 -6.348 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.199 -3.920 -6.489 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.672 -1.593 -7.324 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.611 -2.231 -8.564 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.596 -3.302 -9.635 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.614 -2.514 -8.446 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.702 -0.998 -9.564 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -8.949 0.369 -10.392 1.00 14.76 H new ATOM 507 N ASP A 32 -5.176 -5.344 -8.619 1.00 10.93 N ATOM 508 CA ASP A 32 -4.953 -6.585 -9.374 1.00 14.01 C ATOM 509 C ASP A 32 -5.316 -7.842 -8.622 1.00 14.04 C ATOM 510 O ASP A 32 -5.758 -8.872 -9.126 1.00 13.39 O ATOM 511 CB ASP A 32 -3.449 -6.647 -9.884 1.00 18.01 C ATOM 512 CG ASP A 32 -3.200 -7.558 -11.006 1.00 24.33 C ATOM 513 OD1 ASP A 32 -3.848 -7.377 -12.092 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.421 -8.556 -10.832 1.00 25.17 O ATOM 0 H ASP A 32 -4.337 -4.778 -8.497 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.634 -6.551 -10.224 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.142 -5.643 -10.178 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.813 -6.943 -9.050 1.00 18.01 H new ATOM 519 N LYS A 33 -5.046 -7.902 -7.309 1.00 14.22 N ATOM 520 CA LYS A 33 -5.319 -9.058 -6.477 1.00 14.00 C ATOM 521 C LYS A 33 -6.733 -9.040 -5.883 1.00 12.37 C ATOM 522 O LYS A 33 -7.437 -10.052 -5.898 1.00 12.17 O ATOM 523 CB LYS A 33 -4.199 -9.180 -5.468 1.00 18.62 C ATOM 524 CG LYS A 33 -4.365 -10.423 -4.523 1.00 24.00 C ATOM 525 CD LYS A 33 -3.173 -10.428 -3.484 1.00 27.61 C ATOM 526 CE LYS A 33 -1.799 -10.877 -4.058 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.910 -12.144 -4.750 1.00 30.06 N ATOM 0 H LYS A 33 -4.624 -7.127 -6.797 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.328 -9.968 -7.077 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -3.248 -9.254 -5.995 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.159 -8.273 -4.865 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -5.321 -10.377 -4.002 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -4.363 -11.344 -5.106 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.067 -9.425 -3.072 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.436 -11.086 -2.656 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.422 -10.117 -4.743 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.074 -10.964 -3.248 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.961 -12.543 -4.899 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -2.477 -12.803 -4.179 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -2.372 -11.998 -5.670 1.00 30.06 H new ATOM 541 N GLU A 34 -7.142 -7.940 -5.289 1.00 10.11 N ATOM 542 CA GLU A 34 -8.360 -7.783 -4.482 1.00 10.07 C ATOM 543 C GLU A 34 -9.489 -7.035 -5.188 1.00 9.32 C ATOM 544 O GLU A 34 -10.627 -6.952 -4.727 1.00 11.61 O ATOM 545 CB GLU A 34 -8.016 -7.159 -3.077 1.00 14.77 C ATOM 546 CG GLU A 34 -6.860 -7.781 -2.233 1.00 18.75 C ATOM 547 CD GLU A 34 -7.423 -9.072 -1.721 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.578 -9.028 -1.177 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.853 -10.197 -1.889 1.00 25.19 O ATOM 0 H GLU A 34 -6.610 -7.072 -5.353 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.757 -8.786 -4.328 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.779 -6.107 -3.234 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.921 -7.195 -2.471 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.971 -7.949 -2.841 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.567 -7.123 -1.415 1.00 18.75 H new ATOM 556 N GLY A 35 -9.164 -6.306 -6.265 1.00 7.22 N ATOM 557 CA GLY A 35 -10.160 -5.613 -7.066 1.00 6.29 C ATOM 558 C GLY A 35 -10.607 -4.275 -6.487 1.00 6.93 C ATOM 559 O GLY A 35 -11.385 -3.573 -7.130 1.00 7.41 O ATOM 0 H GLY A 35 -8.207 -6.186 -6.597 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -9.756 -5.447 -8.065 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.032 -6.257 -7.178 1.00 6.29 H new ATOM 563 N ILE A 36 -10.144 -3.958 -5.311 1.00 5.86 N ATOM 564 CA ILE A 36 -10.310 -2.722 -4.602 1.00 6.07 C ATOM 565 C ILE A 36 -9.667 -1.481 -5.331 1.00 6.36 C ATOM 566 O ILE A 36 -8.467 -1.455 -5.512 1.00 6.18 O ATOM 567 CB ILE A 36 -9.645 -2.720 -3.225 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.107 -3.972 -2.474 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.096 -1.465 -2.478 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.441 -4.062 -1.053 1.00 9.49 C ATOM 0 H ILE A 36 -9.588 -4.623 -4.774 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.395 -2.639 -4.538 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.558 -2.722 -3.308 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.192 -3.957 -2.370 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.855 -4.860 -3.053 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.633 -1.443 -1.491 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.796 -0.580 -3.039 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.181 -1.476 -2.370 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.789 -4.961 -0.545 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.357 -4.102 -1.161 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.715 -3.185 -0.467 1.00 9.49 H new ATOM 582 N PRO A 37 -10.270 -0.360 -5.718 1.00 8.65 N ATOM 583 CA PRO A 37 -9.601 0.710 -6.488 1.00 9.18 C ATOM 584 C PRO A 37 -8.682 1.585 -5.575 1.00 9.85 C ATOM 585 O PRO A 37 -8.919 1.576 -4.336 1.00 8.51 O ATOM 586 CB PRO A 37 -10.806 1.536 -6.964 1.00 11.42 C ATOM 587 CG PRO A 37 -11.972 0.550 -7.038 1.00 9.27 C ATOM 588 CD PRO A 37 -11.713 -0.297 -5.823 1.00 8.33 C ATOM 0 HA PRO A 37 -8.953 0.337 -7.282 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.023 2.349 -6.271 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -10.612 1.989 -7.936 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -12.939 1.051 -6.992 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -11.959 -0.035 -7.958 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.156 0.145 -4.931 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.146 -1.291 -5.934 1.00 8.33 H new ATOM 596 N PRO A 38 -7.608 2.200 -6.066 1.00 8.71 N ATOM 597 CA PRO A 38 -6.634 2.915 -5.226 1.00 9.08 C ATOM 598 C PRO A 38 -7.214 3.988 -4.354 1.00 9.28 C ATOM 599 O PRO A 38 -6.657 4.319 -3.280 1.00 6.50 O ATOM 600 CB PRO A 38 -5.684 3.532 -6.250 1.00 10.31 C ATOM 601 CG PRO A 38 -5.586 2.474 -7.344 1.00 10.81 C ATOM 602 CD PRO A 38 -7.001 1.831 -7.355 1.00 12.00 C ATOM 0 HA PRO A 38 -6.173 2.231 -4.514 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.072 4.474 -6.638 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.709 3.746 -5.812 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.339 2.916 -8.309 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -4.813 1.738 -7.123 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.595 2.203 -8.190 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -6.940 0.748 -7.465 1.00 12.00 H new ATOM 610 N ASP A 39 -8.387 4.589 -4.784 1.00 11.20 N ATOM 611 CA ASP A 39 -9.136 5.647 -4.092 1.00 14.96 C ATOM 612 C ASP A 39 -10.195 5.083 -3.226 1.00 13.99 C ATOM 613 O ASP A 39 -10.978 5.735 -2.600 1.00 13.75 O ATOM 614 CB ASP A 39 -9.784 6.663 -5.020 1.00 24.16 C ATOM 615 CG ASP A 39 -8.691 7.380 -5.807 1.00 31.06 C ATOM 616 OD1 ASP A 39 -7.931 8.187 -5.248 1.00 34.22 O ATOM 617 OD2 ASP A 39 -8.626 7.188 -7.045 1.00 35.55 O ATOM 0 H ASP A 39 -8.831 4.318 -5.661 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.381 6.164 -3.500 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.474 6.165 -5.701 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.367 7.382 -4.444 1.00 24.16 H new ATOM 622 N GLN A 40 -10.146 3.806 -3.029 1.00 11.60 N ATOM 623 CA GLN A 40 -10.607 3.164 -1.857 1.00 10.76 C ATOM 624 C GLN A 40 -9.575 2.577 -0.962 1.00 8.01 C ATOM 625 O GLN A 40 -9.893 1.775 -0.160 1.00 8.96 O ATOM 626 CB GLN A 40 -11.658 2.150 -2.408 1.00 11.14 C ATOM 627 CG GLN A 40 -12.877 2.780 -3.085 1.00 14.85 C ATOM 628 CD GLN A 40 -13.992 1.763 -3.202 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.224 1.245 -4.312 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.498 1.313 -2.027 1.00 18.16 N ATOM 0 H GLN A 40 -9.764 3.158 -3.718 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.028 3.881 -1.152 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.164 1.492 -3.123 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.002 1.524 -1.585 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.218 3.640 -2.509 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.604 3.147 -4.074 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.264 1.789 -1.155 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.113 0.499 -2.015 1.00 18.16 H new ATOM 639 N GLN A 41 -8.294 2.965 -1.089 1.00 6.52 N ATOM 640 CA GLN A 41 -7.232 2.411 -0.260 1.00 3.87 C ATOM 641 C GLN A 41 -6.348 3.471 0.388 1.00 4.79 C ATOM 642 O GLN A 41 -5.851 4.415 -0.177 1.00 6.34 O ATOM 643 CB GLN A 41 -6.231 1.517 -1.105 1.00 4.20 C ATOM 644 CG GLN A 41 -7.009 0.407 -1.749 1.00 3.20 C ATOM 645 CD GLN A 41 -6.064 -0.539 -2.468 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.998 -0.946 -1.989 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.380 -0.774 -3.772 1.00 7.13 N ATOM 0 H GLN A 41 -7.978 3.663 -1.763 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.770 1.839 0.496 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.733 2.120 -1.864 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.452 1.109 -0.461 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.576 -0.137 -0.994 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.731 0.819 -2.454 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.262 -0.432 -4.152 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.734 -1.292 -4.368 1.00 7.13 H new ATOM 656 N ARG A 42 -6.206 3.199 1.668 1.00 5.73 N ATOM 657 CA ARG A 42 -5.113 3.893 2.348 1.00 6.97 C ATOM 658 C ARG A 42 -4.114 2.912 2.934 1.00 7.15 C ATOM 659 O ARG A 42 -4.428 2.076 3.735 1.00 7.33 O ATOM 660 CB ARG A 42 -5.518 4.840 3.536 1.00 13.23 C ATOM 661 CG ARG A 42 -6.383 5.978 3.049 1.00 21.27 C ATOM 662 CD ARG A 42 -6.945 6.756 4.143 1.00 26.14 C ATOM 663 NE ARG A 42 -7.212 8.133 3.565 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.316 8.788 3.921 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.449 8.218 4.368 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.405 10.085 3.659 1.00 36.39 N ATOM 0 H ARG A 42 -6.773 2.562 2.227 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.702 4.507 1.547 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.054 4.269 4.294 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.621 5.237 4.011 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.791 6.632 2.408 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.192 5.579 2.437 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.863 6.302 4.516 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.252 6.810 4.983 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.553 8.553 2.910 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.509 7.204 4.456 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.248 8.800 4.619 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.636 10.565 3.192 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.243 10.603 3.924 1.00 36.39 H new ATOM 680 N LEU A 43 -2.915 2.935 2.442 1.00 4.65 N ATOM 681 CA LEU A 43 -1.814 2.170 3.000 1.00 3.51 C ATOM 682 C LEU A 43 -1.078 3.031 4.066 1.00 5.56 C ATOM 683 O LEU A 43 -0.636 4.147 3.827 1.00 4.19 O ATOM 684 CB LEU A 43 -0.897 1.728 1.870 1.00 3.74 C ATOM 685 CG LEU A 43 -1.488 0.728 0.850 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.605 0.501 -0.298 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.786 -0.631 1.599 1.00 6.41 C ATOM 0 H LEU A 43 -2.656 3.492 1.627 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.175 1.273 3.502 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.572 2.616 1.328 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.006 1.280 2.310 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.407 1.153 0.445 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.071 -0.209 -0.981 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.433 1.444 -0.817 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.347 0.099 0.049 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.204 -1.350 0.895 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.860 -1.027 2.016 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.500 -0.454 2.404 1.00 6.41 H new ATOM 699 N ILE A 44 -0.883 2.567 5.258 1.00 4.58 N ATOM 700 CA ILE A 44 -0.207 3.263 6.332 1.00 5.55 C ATOM 701 C ILE A 44 0.981 2.462 6.810 1.00 5.46 C ATOM 702 O ILE A 44 0.939 1.249 7.014 1.00 6.04 O ATOM 703 CB ILE A 44 -1.162 3.497 7.521 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.467 4.153 7.097 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.463 4.463 8.457 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.513 4.441 8.213 1.00 13.90 C ATOM 0 H ILE A 44 -1.206 1.640 5.535 1.00 4.58 H new ATOM 0 HA ILE A 44 0.128 4.225 5.946 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.395 2.534 7.975 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.227 5.097 6.607 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.938 3.516 6.349 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.101 4.661 9.318 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.477 4.027 8.795 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.261 5.397 7.932 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.394 4.909 7.774 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.800 3.505 8.693 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.078 5.111 8.955 1.00 13.90 H new ATOM 718 N PHE A 45 2.125 3.204 6.872 1.00 6.75 N ATOM 719 CA PHE A 45 3.351 2.595 7.298 1.00 4.70 C ATOM 720 C PHE A 45 4.081 3.658 8.107 1.00 6.34 C ATOM 721 O PHE A 45 4.167 4.836 7.755 1.00 5.45 O ATOM 722 CB PHE A 45 4.182 2.208 5.987 1.00 5.51 C ATOM 723 CG PHE A 45 5.503 1.698 6.400 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.631 0.413 6.906 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.664 2.431 6.238 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.890 -0.231 7.069 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.928 1.853 6.487 1.00 6.64 C ATOM 728 CZ PHE A 45 8.046 0.548 6.892 1.00 6.84 C ATOM 0 H PHE A 45 2.191 4.193 6.633 1.00 6.75 H new ATOM 0 HA PHE A 45 3.204 1.695 7.896 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.648 1.453 5.410 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.298 3.079 5.342 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.737 -0.122 7.189 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.603 3.460 5.916 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.954 -1.280 7.319 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.819 2.450 6.356 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.021 0.122 7.074 1.00 6.84 H new ATOM 738 N ALA A 46 4.597 3.300 9.314 1.00 6.53 N ATOM 739 CA ALA A 46 5.381 4.124 10.194 1.00 7.15 C ATOM 740 C ALA A 46 4.758 5.366 10.764 1.00 9.00 C ATOM 741 O ALA A 46 5.398 6.351 10.964 1.00 11.15 O ATOM 742 CB ALA A 46 6.745 4.390 9.509 1.00 8.99 C ATOM 0 H ALA A 46 4.452 2.365 9.696 1.00 6.53 H new ATOM 0 HA ALA A 46 5.489 3.545 11.111 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.361 5.014 10.156 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.252 3.442 9.328 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.582 4.901 8.560 1.00 8.99 H new ATOM 748 N GLY A 47 3.465 5.353 10.970 1.00 9.35 N ATOM 749 CA GLY A 47 2.698 6.567 11.361 1.00 11.68 C ATOM 750 C GLY A 47 2.422 7.569 10.226 1.00 11.14 C ATOM 751 O GLY A 47 2.090 8.734 10.476 1.00 13.93 O ATOM 0 H GLY A 47 2.891 4.515 10.878 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.744 6.252 11.785 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.244 7.081 12.152 1.00 11.68 H new ATOM 755 N LYS A 48 2.678 7.160 8.920 1.00 10.47 N ATOM 756 CA LYS A 48 2.621 8.028 7.714 1.00 8.82 C ATOM 757 C LYS A 48 1.614 7.253 6.787 1.00 7.68 C ATOM 758 O LYS A 48 1.679 6.066 6.557 1.00 6.47 O ATOM 759 CB LYS A 48 3.974 8.190 7.025 1.00 9.74 C ATOM 760 CG LYS A 48 5.090 8.780 7.986 1.00 14.14 C ATOM 761 CD LYS A 48 6.469 8.415 7.450 1.00 16.32 C ATOM 762 CE LYS A 48 7.612 8.953 8.437 1.00 20.04 C ATOM 763 NZ LYS A 48 8.966 8.978 7.897 1.00 23.92 N ATOM 0 H LYS A 48 2.932 6.198 8.697 1.00 10.47 H new ATOM 0 HA LYS A 48 2.322 9.048 7.955 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.302 7.222 6.647 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.860 8.847 6.162 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.990 9.863 8.054 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.963 8.384 8.994 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.550 7.333 7.344 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.606 8.844 6.457 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.348 9.964 8.749 1.00 20.04 H new ATOM 0 HE3 LYS A 48 7.611 8.333 9.333 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 9.621 9.342 8.618 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 9.250 8.015 7.626 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.995 9.595 7.060 1.00 23.92 H new ATOM 777 N GLN A 49 0.609 7.953 6.236 1.00 8.89 N ATOM 778 CA GLN A 49 -0.358 7.377 5.359 1.00 7.18 C ATOM 779 C GLN A 49 -0.050 7.508 3.862 1.00 8.23 C ATOM 780 O GLN A 49 -0.836 7.070 2.985 1.00 9.70 O ATOM 781 CB GLN A 49 -1.870 8.029 5.621 1.00 11.67 C ATOM 782 CG GLN A 49 -2.228 7.997 7.175 1.00 15.82 C ATOM 783 CD GLN A 49 -3.698 8.184 7.452 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.466 7.524 6.831 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.125 8.993 8.512 1.00 20.67 N ATOM 0 H GLN A 49 0.465 8.948 6.406 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.324 6.316 5.605 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.898 9.056 5.256 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -2.617 7.469 5.058 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.904 7.045 7.596 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.667 8.779 7.686 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.448 9.552 9.032 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.113 9.024 8.764 1.00 20.67 H new ATOM 794 N LEU A 50 1.160 8.084 3.511 1.00 6.51 N ATOM 795 CA LEU A 50 1.960 7.949 2.277 1.00 7.41 C ATOM 796 C LEU A 50 1.407 8.681 1.050 1.00 8.27 C ATOM 797 O LEU A 50 0.297 8.407 0.651 1.00 8.34 O ATOM 798 CB LEU A 50 2.351 6.495 1.940 1.00 7.13 C ATOM 799 CG LEU A 50 2.728 5.556 3.024 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.693 4.054 2.589 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.122 5.784 3.637 1.00 9.11 C ATOM 0 H LEU A 50 1.625 8.712 4.166 1.00 6.51 H new ATOM 0 HA LEU A 50 2.878 8.477 2.537 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.513 6.050 1.404 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.188 6.538 1.243 1.00 7.13 H new ATOM 0 HG LEU A 50 1.962 5.774 3.768 1.00 7.53 H new ATOM 0 HD11 LEU A 50 2.980 3.424 3.431 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.685 3.792 2.267 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.390 3.897 1.765 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.301 5.046 4.419 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.881 5.682 2.862 1.00 9.11 H new ATOM 0 HD23 LEU A 50 4.172 6.785 4.064 1.00 9.11 H new ATOM 813 N GLU A 51 2.153 9.634 0.479 1.00 9.43 N ATOM 814 CA GLU A 51 1.722 10.298 -0.823 1.00 11.90 C ATOM 815 C GLU A 51 1.805 9.332 -2.023 1.00 11.49 C ATOM 816 O GLU A 51 2.745 8.557 -2.190 1.00 9.88 O ATOM 817 CB GLU A 51 2.434 11.584 -1.097 1.00 16.56 C ATOM 818 CG GLU A 51 2.406 12.631 0.048 1.00 26.06 C ATOM 819 CD GLU A 51 3.263 13.777 -0.327 1.00 29.86 C ATOM 820 OE1 GLU A 51 4.069 13.688 -1.312 1.00 33.44 O ATOM 821 OE2 GLU A 51 3.174 14.820 0.391 1.00 32.13 O ATOM 0 H GLU A 51 3.036 9.976 0.859 1.00 9.43 H new ATOM 0 HA GLU A 51 0.673 10.559 -0.685 1.00 11.90 H new ATOM 0 HB2 GLU A 51 3.474 11.358 -1.331 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.997 12.036 -1.988 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.385 12.967 0.226 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.761 12.183 0.976 1.00 26.06 H new ATOM 828 N ASP A 52 0.823 9.444 -2.901 1.00 12.71 N ATOM 829 CA ASP A 52 0.559 8.482 -3.998 1.00 16.56 C ATOM 830 C ASP A 52 1.640 8.348 -5.042 1.00 15.83 C ATOM 831 O ASP A 52 1.843 7.253 -5.531 1.00 17.21 O ATOM 832 CB ASP A 52 -0.769 8.941 -4.618 1.00 21.05 C ATOM 833 CG ASP A 52 -1.859 9.417 -3.616 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.291 8.623 -2.752 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.200 10.606 -3.719 1.00 28.37 O ATOM 0 H ASP A 52 0.161 10.220 -2.885 1.00 12.71 H new ATOM 0 HA ASP A 52 0.524 7.476 -3.581 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.561 9.755 -5.312 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.177 8.118 -5.205 1.00 21.05 H new ATOM 840 N GLY A 53 2.349 9.456 -5.379 1.00 15.00 N ATOM 841 CA GLY A 53 3.388 9.527 -6.452 1.00 11.77 C ATOM 842 C GLY A 53 4.869 9.322 -6.050 1.00 11.10 C ATOM 843 O GLY A 53 5.707 9.221 -6.950 1.00 11.25 O ATOM 0 H GLY A 53 2.215 10.349 -4.904 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.141 8.779 -7.205 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.305 10.502 -6.932 1.00 11.77 H new ATOM 847 N ARG A 54 5.106 9.250 -4.713 1.00 8.53 N ATOM 848 CA ARG A 54 6.399 8.919 -4.174 1.00 9.05 C ATOM 849 C ARG A 54 6.761 7.467 -4.273 1.00 8.96 C ATOM 850 O ARG A 54 5.904 6.649 -4.505 1.00 11.60 O ATOM 851 CB ARG A 54 6.390 9.186 -2.609 1.00 7.97 C ATOM 852 CG ARG A 54 5.960 10.728 -2.267 1.00 9.62 C ATOM 853 CD ARG A 54 7.031 11.740 -2.552 1.00 12.20 C ATOM 854 NE ARG A 54 6.517 13.112 -2.128 1.00 18.23 N ATOM 855 CZ ARG A 54 7.013 14.360 -2.157 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.274 14.587 -2.547 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.145 15.351 -1.918 1.00 23.38 N ATOM 0 H ARG A 54 4.393 9.423 -4.004 1.00 8.53 H new ATOM 0 HA ARG A 54 7.100 9.522 -4.751 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.697 8.498 -2.125 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.379 8.983 -2.198 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.071 10.983 -2.845 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.685 10.792 -1.214 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.943 11.491 -2.009 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.282 11.739 -3.613 1.00 12.20 H new ATOM 0 HE ARG A 54 5.579 13.073 -1.730 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.870 13.807 -2.826 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.639 15.539 -2.565 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.166 15.137 -1.727 1.00 23.38 H new ATOM 0 HH22 ARG A 54 6.463 16.320 -1.926 1.00 23.38 H new ATOM 871 N THR A 55 8.069 7.195 -4.240 1.00 9.05 N ATOM 872 CA THR A 55 8.530 5.840 -4.304 1.00 9.03 C ATOM 873 C THR A 55 8.667 5.179 -2.909 1.00 8.15 C ATOM 874 O THR A 55 8.679 5.761 -1.824 1.00 5.91 O ATOM 875 CB THR A 55 9.800 5.599 -5.161 1.00 11.15 C ATOM 876 OG1 THR A 55 10.774 6.603 -4.734 1.00 11.95 O ATOM 877 CG2 THR A 55 9.540 5.796 -6.636 1.00 11.71 C ATOM 0 H THR A 55 8.805 7.898 -4.170 1.00 9.05 H new ATOM 0 HA THR A 55 7.725 5.340 -4.843 1.00 9.03 H new ATOM 0 HB THR A 55 10.143 4.574 -5.022 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.602 6.494 -5.246 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.459 5.616 -7.195 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.772 5.097 -6.967 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.202 6.817 -6.813 1.00 11.71 H new ATOM 885 N LEU A 56 8.627 3.818 -2.846 1.00 6.91 N ATOM 886 CA LEU A 56 8.835 3.084 -1.650 1.00 8.29 C ATOM 887 C LEU A 56 10.213 3.218 -0.881 1.00 8.05 C ATOM 888 O LEU A 56 10.272 3.253 0.369 1.00 10.17 O ATOM 889 CB LEU A 56 8.643 1.619 -2.027 1.00 6.60 C ATOM 890 CG LEU A 56 7.192 1.156 -2.391 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.316 -0.154 -3.138 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.235 0.957 -1.139 1.00 8.64 C ATOM 0 H LEU A 56 8.444 3.229 -3.659 1.00 6.91 H new ATOM 0 HA LEU A 56 8.129 3.508 -0.936 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.290 1.402 -2.877 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.994 1.008 -1.195 1.00 6.60 H new ATOM 0 HG LEU A 56 6.732 1.944 -2.988 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.324 -0.512 -3.411 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.908 -0.004 -4.040 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.805 -0.891 -2.501 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.251 0.636 -1.481 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.654 0.199 -0.477 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.142 1.899 -0.599 1.00 8.64 H new ATOM 904 N SER A 57 11.352 3.340 -1.561 1.00 8.92 N ATOM 905 CA SER A 57 12.673 3.737 -1.036 1.00 9.00 C ATOM 906 C SER A 57 12.733 5.099 -0.427 1.00 9.44 C ATOM 907 O SER A 57 13.345 5.367 0.593 1.00 10.91 O ATOM 908 CB SER A 57 13.761 3.705 -2.161 1.00 10.32 C ATOM 909 OG SER A 57 13.441 4.529 -3.337 1.00 13.59 O ATOM 0 H SER A 57 11.387 3.153 -2.563 1.00 8.92 H new ATOM 0 HA SER A 57 12.861 3.004 -0.251 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.709 4.043 -1.743 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.904 2.673 -2.483 1.00 10.32 H new ATOM 0 HG SER A 57 14.166 4.459 -3.993 1.00 13.59 H new ATOM 915 N ASP A 58 11.941 6.014 -0.924 1.00 9.11 N ATOM 916 CA ASP A 58 11.710 7.353 -0.415 1.00 7.91 C ATOM 917 C ASP A 58 10.958 7.462 0.905 1.00 9.12 C ATOM 918 O ASP A 58 11.174 8.311 1.790 1.00 8.61 O ATOM 919 CB ASP A 58 11.087 8.143 -1.563 1.00 8.41 C ATOM 920 CG ASP A 58 11.497 9.637 -1.465 1.00 11.50 C ATOM 921 OD1 ASP A 58 12.701 9.962 -1.509 1.00 11.70 O ATOM 922 OD2 ASP A 58 10.595 10.499 -1.333 1.00 10.05 O ATOM 0 H ASP A 58 11.393 5.832 -1.765 1.00 9.11 H new ATOM 0 HA ASP A 58 12.665 7.782 -0.111 1.00 7.91 H new ATOM 0 HB2 ASP A 58 11.412 7.730 -2.518 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.001 8.053 -1.530 1.00 8.41 H new ATOM 927 N TYR A 59 10.102 6.455 1.124 1.00 7.97 N ATOM 928 CA TYR A 59 9.451 6.201 2.420 1.00 8.45 C ATOM 929 C TYR A 59 10.190 5.228 3.323 1.00 10.98 C ATOM 930 O TYR A 59 9.686 5.119 4.433 1.00 12.95 O ATOM 931 CB TYR A 59 7.940 5.795 2.186 1.00 7.94 C ATOM 932 CG TYR A 59 7.185 7.051 2.089 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.037 7.875 3.216 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.562 7.427 0.886 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.238 9.029 3.180 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.690 8.539 0.845 1.00 6.52 C ATOM 937 CZ TYR A 59 5.598 9.380 1.934 1.00 6.76 C ATOM 938 OH TYR A 59 4.822 10.556 1.913 1.00 7.63 O ATOM 0 H TYR A 59 9.838 5.786 0.401 1.00 7.97 H new ATOM 0 HA TYR A 59 9.485 7.136 2.980 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.832 5.206 1.275 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.571 5.182 3.008 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.549 7.616 4.131 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.751 6.862 -0.014 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.105 9.639 4.062 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.097 8.729 -0.037 1.00 6.52 H new ATOM 0 HH TYR A 59 4.793 10.912 1.001 1.00 7.63 H new ATOM 948 N ASN A 60 11.316 4.619 2.912 1.00 12.38 N ATOM 949 CA ASN A 60 12.230 3.844 3.753 1.00 13.94 C ATOM 950 C ASN A 60 11.806 2.433 3.914 1.00 14.16 C ATOM 951 O ASN A 60 12.102 1.749 4.905 1.00 14.26 O ATOM 952 CB ASN A 60 12.685 4.397 5.115 1.00 19.23 C ATOM 953 CG ASN A 60 13.256 5.771 4.745 1.00 22.65 C ATOM 954 OD1 ASN A 60 12.703 6.808 5.142 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.371 5.937 3.908 1.00 24.09 N ATOM 0 H ASN A 60 11.623 4.659 1.940 1.00 12.38 H new ATOM 0 HA ASN A 60 13.127 3.936 3.141 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.855 4.479 5.817 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.435 3.759 5.581 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.686 6.874 3.657 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.866 5.120 3.551 1.00 24.09 H new ATOM 962 N ILE A 61 11.019 1.934 2.956 1.00 11.08 N ATOM 963 CA ILE A 61 10.434 0.645 2.936 1.00 11.78 C ATOM 964 C ILE A 61 11.463 -0.375 2.476 1.00 13.74 C ATOM 965 O ILE A 61 12.092 -0.215 1.425 1.00 14.60 O ATOM 966 CB ILE A 61 9.096 0.738 2.137 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.083 1.549 2.917 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.603 -0.674 1.796 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.900 1.993 2.088 1.00 11.42 C ATOM 0 H ILE A 61 10.774 2.480 2.130 1.00 11.08 H new ATOM 0 HA ILE A 61 10.147 0.277 3.921 1.00 11.78 H new ATOM 0 HB ILE A 61 9.253 1.259 1.193 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.725 0.956 3.759 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.576 2.428 3.333 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.669 -0.608 1.238 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.352 -1.185 1.191 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.437 -1.234 2.717 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.215 2.569 2.710 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.247 2.613 1.261 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.383 1.118 1.693 1.00 11.42 H new ATOM 981 N GLN A 62 11.690 -1.356 3.373 1.00 13.97 N ATOM 982 CA GLN A 62 12.692 -2.385 3.103 1.00 15.52 C ATOM 983 C GLN A 62 12.058 -3.559 2.490 1.00 13.94 C ATOM 984 O GLN A 62 10.819 -3.687 2.484 1.00 12.15 O ATOM 985 CB GLN A 62 13.246 -2.866 4.470 1.00 19.53 C ATOM 986 CG GLN A 62 14.045 -1.746 5.233 1.00 26.38 C ATOM 987 CD GLN A 62 14.554 -2.290 6.590 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.645 -2.820 6.824 1.00 33.23 O ATOM 989 NE2 GLN A 62 13.598 -2.137 7.588 1.00 32.71 N ATOM 0 H GLN A 62 11.204 -1.450 4.265 1.00 13.97 H new ATOM 0 HA GLN A 62 13.461 -1.975 2.448 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.418 -3.204 5.094 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.897 -3.726 4.311 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.887 -1.412 4.627 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.405 -0.879 5.396 1.00 26.38 H new ATOM 0 HE21 GLN A 62 12.703 -1.697 7.374 1.00 32.71 H new ATOM 0 HE22 GLN A 62 13.791 -2.465 8.534 1.00 32.71 H new ATOM 998 N LYS A 63 12.800 -4.576 2.097 1.00 11.73 N ATOM 999 CA LYS A 63 12.233 -5.841 1.783 1.00 11.97 C ATOM 1000 C LYS A 63 11.531 -6.527 2.905 1.00 10.41 C ATOM 1001 O LYS A 63 11.974 -6.486 4.057 1.00 9.59 O ATOM 1002 CB LYS A 63 13.279 -6.797 1.129 1.00 13.73 C ATOM 1003 CG LYS A 63 14.513 -7.229 1.969 1.00 16.98 C ATOM 1004 CD LYS A 63 15.594 -8.005 1.233 1.00 20.19 C ATOM 1005 CE LYS A 63 15.269 -9.509 1.113 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.318 -10.220 0.414 1.00 25.97 N ATOM 0 H LYS A 63 13.814 -4.532 1.991 1.00 11.73 H new ATOM 0 HA LYS A 63 11.453 -5.603 1.060 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.755 -7.701 0.820 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.646 -6.316 0.222 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.966 -6.334 2.396 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.163 -7.838 2.802 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.723 -7.584 0.236 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.543 -7.883 1.755 1.00 20.19 H new ATOM 0 HE2 LYS A 63 15.138 -9.935 2.108 1.00 23.42 H new ATOM 0 HE3 LYS A 63 14.325 -9.638 0.584 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.071 -11.228 0.349 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.425 -9.828 -0.543 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.213 -10.116 0.933 1.00 25.97 H new ATOM 1020 N GLU A 64 10.374 -7.186 2.652 1.00 10.04 N ATOM 1021 CA GLU A 64 9.591 -7.994 3.642 1.00 10.94 C ATOM 1022 C GLU A 64 9.125 -7.160 4.815 1.00 9.74 C ATOM 1023 O GLU A 64 8.962 -7.532 5.945 1.00 9.42 O ATOM 1024 CB GLU A 64 10.350 -9.289 4.153 1.00 18.31 C ATOM 1025 CG GLU A 64 10.859 -10.200 2.992 1.00 24.16 C ATOM 1026 CD GLU A 64 11.500 -11.472 3.500 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.367 -11.406 4.406 1.00 31.72 O ATOM 1028 OE2 GLU A 64 11.156 -12.569 3.024 1.00 32.61 O ATOM 0 H GLU A 64 9.940 -7.175 1.729 1.00 10.04 H new ATOM 0 HA GLU A 64 8.717 -8.339 3.091 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.198 -8.987 4.768 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.682 -9.866 4.793 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.024 -10.452 2.338 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.580 -9.648 2.389 1.00 24.16 H new ATOM 1035 N SER A 65 8.896 -5.817 4.551 1.00 6.85 N ATOM 1036 CA SER A 65 8.136 -4.836 5.278 1.00 6.90 C ATOM 1037 C SER A 65 6.731 -5.225 5.384 1.00 4.72 C ATOM 1038 O SER A 65 6.090 -5.712 4.419 1.00 3.91 O ATOM 1039 CB SER A 65 8.226 -3.432 4.652 1.00 7.28 C ATOM 1040 OG SER A 65 9.558 -2.921 4.737 1.00 10.56 O ATOM 0 H SER A 65 9.307 -5.395 3.718 1.00 6.85 H new ATOM 0 HA SER A 65 8.580 -4.793 6.273 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.914 -3.474 3.608 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.540 -2.757 5.163 1.00 7.28 H new ATOM 0 HG SER A 65 10.107 -3.319 4.030 1.00 10.56 H new ATOM 1046 N THR A 66 6.173 -4.866 6.555 1.00 4.48 N ATOM 1047 CA THR A 66 4.716 -4.991 6.840 1.00 3.80 C ATOM 1048 C THR A 66 4.028 -3.588 6.871 1.00 4.60 C ATOM 1049 O THR A 66 4.292 -2.718 7.710 1.00 5.33 O ATOM 1050 CB THR A 66 4.317 -5.711 8.112 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.962 -6.983 8.139 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.819 -6.050 8.154 1.00 3.40 C ATOM 0 H THR A 66 6.710 -4.482 7.333 1.00 4.48 H new ATOM 0 HA THR A 66 4.377 -5.617 6.014 1.00 3.80 H new ATOM 0 HB THR A 66 4.586 -5.050 8.935 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.713 -7.459 8.959 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.588 -6.565 9.087 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.236 -5.131 8.093 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.568 -6.695 7.312 1.00 3.40 H new ATOM 1060 N LEU A 67 3.110 -3.437 5.957 1.00 4.17 N ATOM 1061 CA LEU A 67 2.287 -2.284 5.817 1.00 3.85 C ATOM 1062 C LEU A 67 0.898 -2.650 6.279 1.00 3.80 C ATOM 1063 O LEU A 67 0.492 -3.813 6.437 1.00 5.54 O ATOM 1064 CB LEU A 67 2.328 -1.793 4.318 1.00 7.18 C ATOM 1065 CG LEU A 67 3.712 -1.412 3.735 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.411 -2.549 2.919 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.638 -0.168 2.883 1.00 11.66 C ATOM 0 H LEU A 67 2.912 -4.154 5.259 1.00 4.17 H new ATOM 0 HA LEU A 67 2.641 -1.454 6.428 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.903 -2.579 3.693 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.674 -0.926 4.229 1.00 7.18 H new ATOM 0 HG LEU A 67 4.327 -1.227 4.616 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.373 -2.193 2.550 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.567 -3.415 3.562 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.781 -2.832 2.076 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.629 0.065 2.493 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.952 -0.336 2.053 1.00 11.66 H new ATOM 0 HD23 LEU A 67 3.280 0.666 3.487 1.00 11.66 H new ATOM 1079 N HIS A 68 0.129 -1.590 6.566 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.198 -1.694 7.051 1.00 4.17 C ATOM 1081 C HIS A 68 -2.090 -1.105 5.942 1.00 5.32 C ATOM 1082 O HIS A 68 -1.831 0.007 5.496 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.461 -0.782 8.288 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.524 -1.021 9.425 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.778 -0.556 9.530 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.739 -1.761 10.579 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.197 -0.978 10.754 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.303 -1.683 11.444 1.00 16.30 N ATOM 0 H HIS A 68 0.447 -0.627 6.455 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.387 -2.733 7.320 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.386 0.261 7.981 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.483 -0.940 8.633 1.00 5.57 H new ATOM 0 HD1 HIS A 68 1.305 -0.017 8.842 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.635 -2.334 10.767 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.182 -0.757 11.137 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.195 -1.767 5.556 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.195 -1.231 4.659 1.00 3.97 C ATOM 1098 C LEU A 69 -5.493 -0.994 5.406 1.00 5.07 C ATOM 1099 O LEU A 69 -5.971 -1.854 6.194 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.450 -2.217 3.494 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.576 -1.886 2.499 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.636 -0.472 1.884 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.715 -2.894 1.311 1.00 9.96 C ATOM 0 H LEU A 69 -3.409 -2.712 5.876 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.829 -0.285 4.259 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.523 -2.313 2.929 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.663 -3.195 3.925 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.406 -1.964 3.201 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.487 -0.406 1.206 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.747 0.266 2.679 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.717 -0.276 1.332 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.533 -2.581 0.662 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.786 -2.914 0.740 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.923 -3.890 1.702 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.018 0.240 5.252 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.230 0.785 5.827 1.00 6.26 C ATOM 1117 C VAL A 70 -8.052 1.187 4.662 1.00 9.22 C ATOM 1118 O VAL A 70 -7.572 1.919 3.760 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.877 1.969 6.733 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.191 2.577 7.279 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.048 1.367 7.879 1.00 8.54 C ATOM 0 H VAL A 70 -5.548 0.930 4.665 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.773 0.078 6.454 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.326 2.755 6.216 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.959 3.422 7.927 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.808 2.916 6.447 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.733 1.821 7.848 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.757 2.157 8.572 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.644 0.623 8.407 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.154 0.894 7.472 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.291 0.697 4.645 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.153 0.993 3.495 1.00 16.06 C ATOM 1133 C LEU A 71 -10.803 2.433 3.493 1.00 18.09 C ATOM 1134 O LEU A 71 -11.102 2.981 4.553 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.092 -0.147 3.122 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.321 -1.470 2.849 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.308 -2.563 2.431 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.187 -1.430 1.766 1.00 19.57 C ATOM 0 H LEU A 71 -9.709 0.120 5.375 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.463 1.054 2.653 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.809 -0.305 3.928 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.664 0.129 2.236 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.819 -1.665 3.797 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.766 -3.489 2.240 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.032 -2.724 3.230 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.830 -2.255 1.525 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.734 -2.417 1.677 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.611 -1.138 0.805 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.427 -0.707 2.062 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.978 3.025 2.347 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.659 4.295 2.140 1.00 25.83 C ATOM 1152 C ARG A 72 -12.878 4.234 1.256 1.00 27.74 C ATOM 1153 O ARG A 72 -13.010 3.390 0.385 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.592 5.285 1.612 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.060 6.780 1.468 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.912 7.655 1.022 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.409 9.048 1.014 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.801 10.069 0.532 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -8.641 9.949 -0.164 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -10.397 11.271 0.562 1.00 35.02 N ATOM 0 H ARG A 72 -10.634 2.621 1.476 1.00 21.47 H new ATOM 0 HA ARG A 72 -12.080 4.626 3.090 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.733 5.256 2.282 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.249 4.936 0.638 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.875 6.844 0.747 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.449 7.139 2.421 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.063 7.552 1.698 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.567 7.363 0.030 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.324 9.213 1.433 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -8.230 9.028 -0.316 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -8.181 10.780 -0.535 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -11.328 11.369 0.967 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -9.919 12.087 0.180 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.871 5.098 1.471 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.068 5.251 0.649 1.00 30.76 C ATOM 1176 C LEU A 73 -15.067 6.585 -0.124 1.00 32.18 C ATOM 1177 O LEU A 73 -14.460 7.580 0.356 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.373 5.097 1.576 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.626 3.826 2.306 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.981 4.010 3.092 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.656 2.717 1.302 1.00 29.11 C ATOM 0 H LEU A 73 -13.860 5.741 2.263 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.079 4.465 -0.106 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.338 5.895 2.318 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.242 5.286 0.945 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.852 3.575 3.031 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -18.208 3.098 3.645 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -17.887 4.843 3.789 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.786 4.216 2.386 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.840 1.771 1.811 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.451 2.902 0.580 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.698 2.670 0.783 1.00 29.11 H new ATOM 1193 N ARG A 74 -15.789 6.626 -1.255 1.00 33.82 N ATOM 1194 CA ARG A 74 -15.941 7.737 -2.156 1.00 35.33 C ATOM 1195 C ARG A 74 -16.462 8.982 -1.507 1.00 36.22 C ATOM 1196 O ARG A 74 -16.026 10.100 -1.886 1.00 36.70 O ATOM 1197 CB ARG A 74 -16.728 7.413 -3.482 1.00 36.91 C ATOM 1198 CG ARG A 74 -16.124 6.301 -4.373 1.00 38.62 C ATOM 1199 CD ARG A 74 -14.851 6.793 -5.081 1.00 39.75 C ATOM 1200 NE ARG A 74 -14.271 5.754 -6.002 1.00 41.13 N ATOM 1201 CZ ARG A 74 -13.373 6.080 -6.907 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -12.783 7.230 -7.038 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -13.075 5.116 -7.803 1.00 41.93 N ATOM 0 H ARG A 74 -16.315 5.811 -1.571 1.00 33.82 H new ATOM 0 HA ARG A 74 -14.914 7.940 -2.458 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -17.746 7.126 -3.217 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -16.798 8.327 -4.072 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -15.891 5.428 -3.763 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -16.858 5.985 -5.114 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -15.080 7.693 -5.651 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -14.107 7.069 -4.334 1.00 39.75 H new ATOM 0 HE ARG A 74 -14.578 4.784 -5.924 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -13.004 7.993 -6.398 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -12.099 7.370 -7.781 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -13.537 4.208 -7.748 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -12.388 5.295 -8.535 1.00 41.93 H new ATOM 1217 N GLY A 75 -17.290 8.773 -0.472 1.00 36.31 N ATOM 1218 CA GLY A 75 -17.908 9.817 0.278 1.00 36.07 C ATOM 1219 C GLY A 75 -17.085 10.584 1.276 1.00 36.16 C ATOM 1220 O GLY A 75 -17.518 11.634 1.770 1.00 36.26 O ATOM 0 H GLY A 75 -17.539 7.840 -0.145 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -18.316 10.535 -0.433 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -18.752 9.382 0.813 1.00 36.07 H new ATOM 1224 N GLY A 76 -15.885 10.098 1.586 1.00 36.05 N ATOM 1225 CA GLY A 76 -15.014 10.537 2.653 1.00 36.19 C ATOM 1226 C GLY A 76 -13.573 10.262 2.218 1.00 36.20 C ATOM 1227 O GLY A 76 -13.011 9.353 2.819 1.00 0.00 O ATOM 1228 OXT GLY A 76 -13.000 10.960 1.408 1.00 0.00 O ATOM 0 H GLY A 76 -15.474 9.331 1.054 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -15.158 11.599 2.852 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -15.243 10.006 3.577 1.00 36.19 H new TER 1232 GLY A 76